smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 905668 FIYAUMIWSYPXEU-HNNXBMFYSA-N 459.955 3.968 0 40 JHAB CC(C)c1ccc(-n2c(S)nc(=O)c([C@@H]3c4cc5c(cc4CCN3C)OCO5)c2O)cc1 1321754 YFLDXUVFBYNOCL-NRFANRHFSA-N 451.548 3.656 0 40 JHAB biogenic O=C1[C@H]2C3C=CC([C@H]2C(=O)N1c1ccccc1Cl)[C@H]1C(=O)N(c2ccccc2Cl)C(=O)[C@@H]31 2297412 RCHOPRLASICRFS-BKCUVPJCSA-N 467.308 3.721 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)cc1 2454389 SIOCEWVDMDCGGM-UHFFFAOYSA-N 464.938 3.812 0 40 JHAB O=C(/C=C/c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3282310 AWYWOKBONUJISA-JXMROGBWSA-N 475.364 3.742 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)OCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)ccc12 3288713 CEPWKLMTENGCFR-LBPRGKRZSA-N 466.515 3.646 0 40 JHAB CCC(CC)c1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1 3409849 IZUXTQKAFGLGGD-UHFFFAOYSA-N 451.618 3.545 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2cccc(Br)c2)c1 3533267 BATFFHYRFDSPKT-UHFFFAOYSA-N 462.749 3.589 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc3[nH]c(Cc4ccccc4F)nc3c2)c(=O)n(-c2ccccc2)n1C 6093622 NCXPSIUFQGBVMD-UHFFFAOYSA-N 491.548 3.891 0 40 JHAB O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1 6507149 BUHADGMKWIQVLH-UHFFFAOYSA-N 472.952 3.642 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@@H](C(=O)NC(C)C)c2ccc(C)o2)c1 8680673 AGUBXZBUIISUJS-JOCHJYFZSA-N 494.577 3.611 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nccn2C2CC2)cc1 8746639 CFYBXGMXYMXRMJ-UHFFFAOYSA-N 450.564 3.930 0 40 JHAB COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)c(OC)c1 8766818 FBHUBOPPGIUTKK-GOSISDBHSA-N 462.369 3.898 0 40 JHAB CN(C)Cc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8855706 IZACGTOIKPQDSM-UHFFFAOYSA-N 457.640 3.562 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 8869397 JHRUXZSKBWJLST-QGZVFWFLSA-N 458.561 3.788 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2ccccc2)nn1-c1ccccc1 9125481 HHFUJIXZBSMYMD-UHFFFAOYSA-N 488.569 3.813 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N[C@@H](C)c3cccs3)cc2)cc1 9217321 BJWUKBMOARNKNI-INIZCTEOSA-N 488.587 3.982 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1Cc1ccccc1 9219148 PQESGAPITMGJJO-MHZLTWQESA-N 473.529 3.574 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)Nc1ccccc1F 9440461 YSOYFGSNSRTXDT-UHFFFAOYSA-N 468.506 3.763 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc12 9449246 BCFLIERXKAKWEH-UHFFFAOYSA-N 478.615 3.738 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 9487428 YHRJDEUBXALXSH-MRXNPFEDSA-N 493.618 3.570 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCc3ccc(C)cc3)c2)S1 9508331 GDALBSKXEJZAFZ-FQEVSTJZSA-N 452.580 3.593 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)Nc1cc(Cl)ccc1Cl 9633614 GJJALAVYFDXJCL-UHFFFAOYSA-N 483.732 3.636 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9647857 OTXOEDIAMQRCKA-UHFFFAOYSA-N 482.514 3.672 0 40 JHAB Cc1sc2nc([C@@H](C)OC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)[nH]c(=O)c2c1C 9666476 JHRKZBFABCUDBY-GFCCVEGCSA-N 477.498 3.909 0 40 JHAB Cc1cc(-c2nnc(Sc3c(N)c4c5c(sc4[nH]c3=O)CCC5)n2Cc2ccco2)n(C)n1 9704220 OIJLEICHPLLEOU-UHFFFAOYSA-N 479.591 3.753 0 40 JHAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c1 9715659 IRSWEDCYXQSZFO-UHFFFAOYSA-N 495.557 3.544 0 40 JHAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)NCCc1ccccc1 9751038 AMUXECUFNXDLPE-GOSISDBHSA-N 463.559 3.773 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)Nc1ccnn1C(C)C)n2CC 9872572 CVUSRCLMDVHBBQ-INIZCTEOSA-N 492.671 3.983 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)sc2c1CC[C@H](C)C2 9884196 OMDLWCPBSOVVRL-HAWMADMCSA-N 495.601 3.772 0 40 JHAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9953404 WCNXTOVSQQBOON-UHFFFAOYSA-N 468.531 3.934 0 40 JHAB CS(=O)(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 11144916 GABBSJAULGFSFF-UHFFFAOYSA-N 469.485 3.568 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12489557 NCZKUODYBPKVCW-OFVILXPXSA-N 491.613 3.856 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)c2)cc1 12520850 DQYHAQMBKJZDDE-UHFFFAOYSA-N 467.547 3.515 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)c2)cc1 12521199 KOPSUWTXEASWLV-QHCPKHFHSA-N 471.554 3.668 0 40 JHAB O=C(c1ccc2ccccc2c1O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12752193 YDQYQNYXIXGHMP-UHFFFAOYSA-N 464.465 3.711 0 40 JHAB CC(C)N1CCC(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1 12778790 RDEAQBSZFUVUKK-UHFFFAOYSA-N 480.428 3.853 0 40 JHAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1=O 12790041 UGKQKOOJYRLGEV-SJLPKXTDSA-N 457.596 3.750 0 40 JHAB CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Cc1ccccc1 12938234 TYVASEVLZKCKIJ-UHFFFAOYSA-N 450.004 3.975 0 40 JHAB COC(=O)c1cc(OC(=O)CCCOc2ccc(Br)cc2)cc(C(=O)OC)c1 13148643 MKLZOAKQJBSRKG-UHFFFAOYSA-N 451.269 3.787 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1C(F)(F)F 13149564 RIQZWGRYZZMAKI-UHFFFAOYSA-N 482.436 3.572 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507880 QPIYYDRVFDXFLQ-RUZDIDTESA-N 474.561 3.936 0 40 JHAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508669 XDEVBPCAZRSSQQ-XMMPIXPASA-N 477.590 3.647 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1 13508736 LGIMBNOUMMSEDJ-MHZLTWQESA-N 494.555 3.517 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]42)cc1C 13562126 KVPRHHKWUGQZGN-BCSMNWKXSA-N 454.526 3.647 0 40 JHAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3cccs3)CC2)c1 16844207 VFAJBGRIKOSURU-UHFFFAOYSA-N 475.661 3.867 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)c(F)c4)c3N)n2)cc1 17121091 ISCOSOMGSBWQMB-UHFFFAOYSA-N 468.514 3.999 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC(=O)c3ccccc3)cc2)c1C 18197904 YJFQPPSZEMHCIB-UHFFFAOYSA-N 486.615 3.882 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)C1=O 18206390 UMSGKXNGFQQPBG-VWLOTQADSA-N 473.558 3.957 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20213987 GEQNCOYZQLXRDJ-JOCHJYFZSA-N 489.403 3.987 0 40 JHAB COC[C@H](C)NC(=S)Nc1ccc2nc(-c3ccc(NC(=S)N[C@H](C)COC)cc3)[nH]c2c1 20835406 POACSIVQBCCNPQ-CABCVRRESA-N 486.667 3.873 0 40 JHAB O=C(c1ccc2c(O)nc3c(-c4ccc(F)cc4)nnn3c2c1)N1CCN(c2ccccc2)CC1 21867539 UUBIAKHZORKGKC-UHFFFAOYSA-N 468.492 3.752 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1 23967822 WGXDREOZQGFGOH-AREMUKBSSA-N 482.584 3.557 0 40 JHAB COc1ccc(CCC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1Br 25218205 BCGRDZKZQNXFPJ-UHFFFAOYSA-N 463.347 3.950 0 40 JHAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)N[C@](C)(c2ccc4ccccc4c2)C1=O)CC3 25542578 DDJOHLZOLSGMTP-MUUNZHRXSA-N 466.541 3.981 0 40 JHAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C(=O)N1CCCc2ccccc21 26409853 PPGMTSKHPHUKRT-MRXNPFEDSA-N 456.489 3.728 0 40 JHAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccccc1OC 26688761 UUMIJBDPIAZOIU-NRFANRHFSA-N 489.528 3.855 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)c1nnc(-c2cccs2)o1 28807476 ZWYGVWPLVLENMJ-ZDUSSCGKSA-N 460.471 3.907 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 33922231 QBWPEESTXDKYLE-PRWBYUBPSA-N 470.953 3.899 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)o2)cc1 40155278 USLMISBTWSYIKI-IAGOWNOFSA-N 462.572 3.789 0 40 JHAB C[C@H](NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 44857141 KSGVZWYYWLOWPO-HNNXBMFYSA-N 452.979 3.972 0 40 JHAB COc1ccc(C(=O)N2CCN(Cn3nc(C)nc3-c3ccc(Cl)c(Cl)c3)CC2)cc1 48303022 AJRWRYIOXIYOEI-UHFFFAOYSA-N 460.365 3.984 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(F)cc(F)c4)c32)cc1OC 61720141 QRFGRPGKESQDCW-OAHLLOKOSA-N 458.417 3.954 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Cl)nc2O)cc1 67341220 KKJSBWGPBKSZHU-UHFFFAOYSA-N 463.968 3.962 0 40 JHAB COc1ncccc1CN(Cc1cccnc1OC)C[C@H]1COCc2nc3cc(C)ccc3n21 96112407 WNPYVRZTOILYPL-NRFANRHFSA-N 459.550 3.926 0 40 JHAB biogenic,in-vitro O=C1/C(=C/NCCCN2CCOCC2)c2ccccc2C(=O)N1c1cc(Cl)ccc1Cl 101283393 JITRLSPRQMVLDI-XDJHFCHBSA-N 460.361 3.833 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 222538962 SLNIXIVQHNZZNP-MHECFPHRSA-N 472.582 3.813 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(Cl)cc2)C1 222626678 MMYUSFDSDNDDRY-GOEBONIOSA-N 454.951 3.766 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222850638 JNHPHERTOSLEJE-UHFFFAOYSA-N 475.014 3.736 0 40 JHAB CCOC(=O)c1cc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)ccc1Cl 223559579 QWXLKMRSOHVPKJ-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223736554 KZYZKSJKMFSBDC-DEOSSOPVSA-N 487.666 3.648 0 40 JHAB CCOc1ccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223779041 PVOPKZRFYMGSPZ-UHFFFAOYSA-N 490.622 3.994 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224198240 ZTDXGFTZXPIRAD-NRFANRHFSA-N 494.057 3.666 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 224301018 DYBVHJXXTJCSJX-NRFANRHFSA-N 469.969 3.660 0 40 JHAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1cccc(N2CCCC2=O)c1 224587283 JRCCWZSTAQAWIF-UHFFFAOYSA-N 455.312 3.898 0 40 JHAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)NCc2ccccc2Cl)cc1 257268564 MMGBBDAWHNGFKN-HWBMXIPRSA-N 455.986 3.839 0 40 JHAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2ccc(C(=O)O)cc2)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257273911 NITCJLKYTYNPLP-VGCGRUFVSA-N 494.975 3.849 0 40 JHAB CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)cn1 257290932 QEYVDMNILRGCED-AVRDEDQJSA-N 458.990 3.869 0 40 JHAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1cccc(Cl)c1 257300160 RTDSNLJJXMZRND-UHFFFAOYSA-N 470.982 3.764 0 40 JHAB O=C(COc1ccc(Cl)cc1)N1CCC(COc2ccccc2)(CC(=O)N2CCOCC2)CC1 257325734 WUFDOBBIRVOKLY-UHFFFAOYSA-N 486.996 3.656 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260761407 UCAZDCVDMXAAHX-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260884849 JVPHYKCMOCRZEB-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1 408558652 JWMWNVTVEKZZKS-HNNXBMFYSA-N 457.379 3.719 0 40 JHAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC1CC1 408577723 JBVZABWXTDVAJY-UHFFFAOYSA-N 489.757 3.967 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)NCC(C)C 408588452 CTYKGAYPIXNAKV-UHFFFAOYSA-N 450.004 3.545 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1nccs1 408652430 ICOFIJIKPZIBMJ-FFACFXHASA-N 484.364 3.675 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 408668457 LNJIFJQNCYJIRE-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408674394 ZIMLOSNFSDXWCN-SUSMOJJHSA-N 470.525 3.519 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCC(C)CC1 408705647 KKTWKRCFSUAMOO-UHFFFAOYSA-N 485.606 3.604 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 409052116 GNAMZBOJMKFKLU-UHFFFAOYSA-N 470.522 3.750 0 40 JHAB COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)c1C 409093565 ARIMPYYJTUJBPZ-FYJGNVAPSA-N 473.485 3.881 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1OC 409270420 FTPUOTYYLWXSJG-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB CCC[C@H](C)NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409272927 UJUQRYLSNWLATB-KRWDZBQOSA-N 464.584 3.603 0 40 JHAB CC(C)(O)[C@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)Cn4ccc5ccc(F)cc54)CC3)CO2)O1 2037850030 ILYWRJPDXKUUAW-TZBSWOFLSA-N 458.574 3.887 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1 630289 AWJYNGPQOZXRTP-HSZRJFAPSA-N 477.538 3.905 0 40 JHAB COc1ccc(-c2nsc3c(N4CCN(C(=O)c5cccc(OC)c5)CC4)ncnc23)cc1 1370790 ZBAVQFIREHIJLO-UHFFFAOYSA-N 461.547 3.733 0 40 JHAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC 2193834 FSDFNABPJXQUMG-HMAPJEAMSA-N 481.574 3.961 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 3316132 CZUPVXJIFWOHGS-UHFFFAOYSA-N 452.532 3.637 0 40 JHAB CCOc1ccc(OCCSc2nnc(COc3cccc(Br)c3)n2N)cc1 3420168 YSNXTZAILIVQLG-UHFFFAOYSA-N 465.373 3.903 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1Cl 3425819 DUBFKQVQZCGOCC-UHFFFAOYSA-N 450.944 3.700 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NCC(F)(F)F 3450350 NUFPZJJJFHBAEE-UHFFFAOYSA-N 459.396 3.758 0 40 JHAB Cc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1 3764734 QLHIUTBNIRSAPT-HXUWFJFHSA-N 498.583 3.646 0 40 JHAB CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC 6135581 KVIHMCLDGOBKAU-UHFFFAOYSA-N 457.556 3.667 0 40 JHAB Cc1ccc(F)cc1NC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 6153485 YMCHRINQRWGYTP-UHFFFAOYSA-N 458.559 3.767 0 40 JHAB CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 6190863 YTRDKHRMAVKBGK-OAQYLSRUSA-N 495.605 3.988 0 40 JHAB C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl 8671513 GYMQEEITYXFRKJ-TWSLPJAOSA-N 454.354 3.591 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1C 8949477 NQDFXZFGPNVPQK-UHFFFAOYSA-N 457.486 3.632 0 40 JHAB CCn1c(SCc2cc3c(cc2Br)OCCO3)nc2cc(S(N)(=O)=O)ccc21 9126784 FJSGRNKCKGRAFQ-UHFFFAOYSA-N 484.397 3.530 0 40 JHAB Cc1ccc2[nH]c(S[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)nc2c1 9191754 WXZKPKSBQNMADW-HXUWFJFHSA-N 452.561 3.991 0 40 JHAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1)C12CC3CC(CC(C3)C1)C2 9221122 UTTHKOFILHMRNS-LXGFQCHUSA-N 463.669 3.679 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 9337055 OHDMRILYUPGITB-HNNXBMFYSA-N 498.586 3.530 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C(C)C)cc3)cs2)CC1 9412462 JSCJNPJIEKAKJD-UHFFFAOYSA-N 490.651 3.906 0 40 JHAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCC[C@@H]1c1nc2ccccc2s1 9454809 PTPRWWYHDISLJF-LJQANCHMSA-N 480.615 3.821 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)[C@H]1CN(C(C)=O)c3ccccc3O1)CC2 9593274 SQUDSEPDCBFGHD-SXOMAYOGSA-N 472.541 3.992 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccc(N3CCCC3=O)cc2)c1 9664046 GYXLMUHWPVICDH-UHFFFAOYSA-N 479.558 3.656 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9753995 JCDBJZRJJFSQPM-UHFFFAOYSA-N 466.607 3.548 0 40 JHAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 10512953 MWONHKMALSMARX-UHFFFAOYSA-N 456.882 3.511 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1 10749258 RNRWRTCROPBOPC-UHFFFAOYSA-N 493.965 3.908 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 11092358 LNGSFPXHZSPYDP-KRWDZBQOSA-N 455.942 3.579 0 40 JHAB Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 12296366 HZXSYXJULHJHAR-MAUKXSAKSA-N 483.059 3.900 0 40 JHAB biogenic CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3)c2=O)CC1 12414381 ORZNOXHDLXWCEV-UHFFFAOYSA-N 496.633 3.504 0 40 JHAB O[C@@H](COc1ccc(Br)cc1)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 12863752 BTOIQVDJRDQFLN-QGZVFWFLSA-N 474.321 3.815 0 40 JHAB O=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12909846 AYUGZRDTTAGGAN-SFHVURJKSA-N 483.417 3.517 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13032247 PWJVZSACNWTTSV-DEOSSOPVSA-N 475.549 3.805 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 13120897 IAHQCYTZHAFIFZ-UHFFFAOYSA-N 465.506 3.694 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 13133926 KHBMRQIBFFTXSY-UHFFFAOYSA-N 488.496 3.644 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4ccc(N5CCCC5=O)cc4)C3=O)ccc2c1 13165194 JCWHUYWQYVSZMO-HHHXNRCGSA-N 471.513 3.625 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501131 GETJAZDMEZYLEM-NRFANRHFSA-N 466.586 3.672 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc(Br)cc1 13590691 YBYMXJRUYYCGCE-OALUTQOASA-N 468.303 3.944 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl 13681204 JUDVCOSHCRXQRB-KRWDZBQOSA-N 465.015 3.984 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccccc1)S(C)(=O)=O 13685834 QLGXDZDGPYJXLZ-DEOSSOPVSA-N 479.602 3.842 0 40 JHAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1)N1CCC2(CC1)OCCO2 13687512 UJNLFFPHWGHOFY-UHFFFAOYSA-N 493.994 3.730 0 40 JHAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1C 13809773 OEVHCSGCGVFAJJ-HAHDFKILSA-N 499.596 3.707 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1SCC(=O)N1CCCC1 14086439 GBYGIKXJNWDHOI-UHFFFAOYSA-N 465.619 3.957 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C[C@H](NC(N)=O)c1ccccc1 14379381 AYTJYUGDTJVFFH-INIZCTEOSA-N 456.852 3.555 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1 15018596 AWXZPGXTTJNNLO-YMSBRDKKSA-N 487.581 3.678 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12 16993108 JFOTZBYOPDAEOI-GOSISDBHSA-N 479.562 3.678 0 40 JHAB COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1N1CCCCC1 17879092 WLWPNHFQHSPOOJ-UHFFFAOYSA-N 452.536 3.970 0 40 JHAB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCCO4)n3c2nc2ccccc23)cc1 19819392 XCWRGLOYOYOMSY-QFIPXVFZSA-N 484.512 3.933 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19940391 HUTHOACFHKNOSI-SANMLTNESA-N 499.619 3.940 0 40 JHAB CCc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC4(CC3)OCCO4)c2c1 20381689 CNYGYHNPZJUWJZ-UHFFFAOYSA-N 468.575 3.982 0 40 JHAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 20567946 LQLWORRQAYEKHQ-FQEVSTJZSA-N 479.558 3.649 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cc(OC)c(OC)c(OC)c2)n2c1nc1ccccc12 20638297 AIVUMHNKDQSQME-FCHUYYIVSA-N 481.549 3.978 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)nc2s1 21016838 BNJQJZZNNBGDAZ-UHFFFAOYSA-N 492.557 3.724 0 40 JHAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2OC)CC1 21577487 WGVCJRXXEUQZPH-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1C 22539710 HNWSYRPGIPBMRE-FDDCHVKYSA-N 470.566 3.910 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(Br)s4)CC3)n2)cc1 22603964 HZUKKQBROWJRQZ-UHFFFAOYSA-N 463.357 3.527 0 40 JHAB COc1ccccc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCC2)CC1 22929346 UMYULNKZYOFERF-XMMPIXPASA-N 450.562 3.519 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2CCN(Cc3ccco3)CC2)c(Br)c1 22935415 FMTBPEGZSWETFD-UHFFFAOYSA-N 471.193 3.869 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2CCCN(c3ccc(-c4cccs4)nn3)C2)n1 23142923 JVAIDWVIDSHHQQ-CQSZACIVSA-N 457.581 3.622 0 40 JHAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23605897 VTXGCIWOTMPLLE-UHFFFAOYSA-N 479.890 3.865 0 40 JHAB O=C(Cn1c(=O)cnc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23956210 BARWCNVULMSRFX-UHFFFAOYSA-N 474.511 3.609 0 40 JHAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(OCc2cn3ccccc3n2)cc1 23967705 RVXQTRBSLPDRCW-VWLOTQADSA-N 456.546 3.717 0 40 JHAB COc1ccc(OCc2noc(CN3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)n2)cc1 24753221 PCWQJFQAVBYXLG-UHFFFAOYSA-N 466.582 3.518 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)CC1 24761299 SVGSPFOVKXQXDC-UHFFFAOYSA-N 458.562 3.707 0 40 JHAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN(C)C)CC(=O)N32)cc1 26772264 GLNJAUHWOSRMOG-RPLLCQBOSA-N 458.606 3.928 0 40 JHAB biogenic O[C@H](COCCOc1ccc(Br)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 26780671 FGWFNIMGNRAOBJ-NRFANRHFSA-N 483.834 3.677 0 40 JHAB O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)Nc1cccc(N2CCCC2=O)c1 29404385 NTLDNXCSPUFOQI-UHFFFAOYSA-N 457.943 3.895 0 40 JHAB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 33655541 KLJKACZXEVUBRW-HMAPJEAMSA-N 487.537 3.797 0 40 JHAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O 35313576 YFTYXIVZINJQSH-DEOSSOPVSA-N 481.618 3.631 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)N[C@H]3CCN(Cc4ccccc4)C3)[nH]c(=O)c2c1C 36697684 BIYKOMTWKNFGHK-AEFFLSMTSA-N 456.637 3.614 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1ccc(C(=O)N2CCCC2)cc1 39481485 HDRHSBWJGNQRMD-UHFFFAOYSA-N 465.575 3.775 0 40 JHAB C[C@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 44857135 OVLIWHWCLYALPL-INIZCTEOSA-N 479.440 3.942 0 40 JHAB CSc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)c1 67219086 YAPURUGYAPVRQM-UHFFFAOYSA-N 472.530 3.882 0 40 JHAB COc1ccc2nnc(CCCC(=O)NCCc3nc(-c4ccc(Cl)cc4)cs3)n2n1 79476261 GTWTVNDGBVXZKB-UHFFFAOYSA-N 456.959 3.591 0 40 JHAB CCS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccc(Cl)cc1Cl 96521150 CSWNPDUQLZEPMI-UWVGGRQHSA-N 487.968 3.945 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1 138780021 JVDFWIJAZAIDHB-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 197580125 GPEPVJRYLNHBCJ-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB C[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222920996 IJQDWRHIUUWZGF-HNNXBMFYSA-N 465.413 3.971 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222974211 DUZXUNKJIRKWJA-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 223429478 IHURJZQYIZMTFS-UHFFFAOYSA-N 482.624 3.721 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223861854 AKWYTBITRLKJRX-LJQANCHMSA-N 499.608 3.688 0 40 JHAB COc1cccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)c1 224622169 ZNKJZPDMLMIPHP-UHFFFAOYSA-N 494.613 3.755 0 40 JHAB CCOc1ccccc1N(CCCC(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O 224631831 KAQKDEQLNORTTD-UHFFFAOYSA-N 460.581 3.789 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 224646637 UCDSVTJKMICYKM-FQEVSTJZSA-N 456.564 3.575 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1 224736389 JZDGHJDLEKKOPU-UHFFFAOYSA-N 463.358 3.874 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225065064 GVPSHFCFFKTOMJ-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225115684 OWDAOAFNTWJLQF-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4C)no3)ccc21 225736303 UKYWXIXHNHHHGM-UHFFFAOYSA-N 458.565 3.652 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)c1 225938188 HTAUJBJMNQBUDY-UHFFFAOYSA-N 477.630 3.843 0 40 JHAB CCN(CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1)S(=O)(=O)c1ccc(C)cc1 226071790 RMDFEGQGIHGLLC-UHFFFAOYSA-N 456.568 3.742 0 40 JHAB CC1(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)CCN(C(=O)c2ccccc2)CC1 257228244 FTARJVHURHMIIY-HXUWFJFHSA-N 460.578 3.523 0 40 JHAB COc1cc2nc(C)n(CC(=O)N3CCC(c4cccc(Nc5cc(C)n[nH]5)n4)CC3)c2cc1OC 257257313 KOZXXHBJWXYGGE-UHFFFAOYSA-N 489.580 3.938 0 40 JHAB CCCc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)no1 257272329 NCAPXNYGMJAWDN-UHFFFAOYSA-N 490.000 3.831 0 40 JHAB Cc1ccccc1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257281604 OQCHHHLVNWTBDG-AREMUKBSSA-N 454.542 3.684 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(Cl)cc2)C1 260749187 UEDMOFRSUBTJQY-WMZOPIPTSA-N 450.988 3.935 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(Cc2ccccc2)CC1 408556763 JRQSEWGSFINWIA-RUZDIDTESA-N 477.630 3.585 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1cccc(C(F)(F)F)c1 408662221 NNRQSNHPQPXBGL-PBFVBANWSA-N 484.430 3.812 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)c(C)c1 408667153 QIOMRHWKRQTHAT-YMWNQBDRSA-N 470.525 3.573 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4cccc(Cl)c4)cc3C2=O)s1 408680130 DGKAGWRZLZUQJZ-JTQLQIEISA-N 455.879 3.729 0 40 JHAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1 408920308 IIUUNHWMPXJSMC-IMEWXKHHSA-N 480.611 3.614 0 40 JHAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 409057381 PAHAOCQEVQOAHC-WXUIRWOTSA-O 463.355 3.774 0 40 JHAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409218770 GWOVUCYJUPRKNA-RQZCQDPDSA-N 476.304 3.832 0 40 JHAB Cc1ncc(C(=O)N2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c(C)n1 643580570 ZZZDCUBKYVDUTC-UHFFFAOYSA-N 450.583 3.580 0 40 JHAB CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584792 SQNBDEWTVMKJAC-VWLOTQADSA-N 477.653 3.996 0 40 JHAB COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCN3CCOCC3)ccc2c1 1547201161 YJZAZUFPETUUEV-UHFFFAOYSA-N 476.529 3.514 0 40 JHAB O=C(CN1CCC[C@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2)Nc1ccc2c(c1)OCCO2 2037846841 ZQIILPKFBWBVTK-DEOSSOPVSA-N 471.941 3.931 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 678202 XNKIBEHUQJZKSD-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1OCc1ccccc1 720143 JSUAHKYEAIALJT-XXBNENTESA-N 452.507 3.624 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N(C)C3CCCCC3)o2)cc1 922197 KPCIBKTUGJQFRG-UHFFFAOYSA-N 466.629 3.650 0 40 JHAB CCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F 2261909 JIAJBJBNSNDVEB-UHFFFAOYSA-N 463.400 3.502 0 40 JHAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)(=O)C3)c1C 3009505 YWPVZMQOQODBOZ-UHFFFAOYSA-N 460.353 3.932 0 40 JHAB COc1ccc(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1S(=O)(=O)Nc1ccc(C)cc1 4647634 BZMPVGJQVJLSGE-SFHVURJKSA-N 494.569 3.939 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(N(C)S(=O)(=O)c3ccccc3F)cc2)nc1 6489560 FFXILTOIPDRWAL-UHFFFAOYSA-N 493.582 3.869 0 40 JHAB C[C@@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8450209 MSAZDZBIZLUYOL-FFXFUVGVSA-N 483.495 3.832 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 8599064 AOCFVZAGTIEOHD-UHFFFAOYSA-N 453.568 3.584 0 40 JHAB CCOC(=O)C1=C(CSc2n[nH]/c(=N\c3ccc(C)cc3C)s2)NC(=O)N[C@@H]1c1ccco1 8755936 KIURVSJZKLQHDV-GOSISDBHSA-N 485.591 3.877 0 40 JHAB O=C(CSc1ncnc2cc(-c3ccc(Cl)cc3)sc12)NCCN1C(=O)CSC1=O 8825727 FAQMUEOXDIJCFM-UHFFFAOYSA-N 479.008 3.915 0 40 JHAB Cc1ccc(OCC(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 9130418 BNZHYYOFKOHFAW-FQEVSTJZSA-N 457.523 3.989 0 40 JHAB C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9192856 LUUZFGNRTFZTRZ-AWEZNQCLSA-N 453.905 3.525 0 40 JHAB CCn1cc2nc(SCC(=O)NCc3ccc(C)cc3)n(CCc3ccccc3)c(=O)c2n1 9299945 RUBMCBGCTBKORV-UHFFFAOYSA-N 461.591 3.573 0 40 JHAB CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)cc1F 9303841 VCUDNJRWPDIILN-UHFFFAOYSA-N 463.485 3.937 0 40 JHAB C[C@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)C[C@H](C)O1 9350817 GALVSJAETWCIGC-OALUTQOASA-N 476.639 3.800 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)c(OC)c1 9412753 BZTGTOSOXODCJZ-HNNXBMFYSA-N 486.550 3.569 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 9466509 RRWBRIIEEATMTC-UHFFFAOYSA-N 496.614 3.794 0 40 JHAB CCOC(=O)c1sc2nc([C@H](C)Sc3nnc4[nH]c5ccccc5n34)[nH]c(=O)c2c1C 9467519 PSIUPMWLACDRCI-JTQLQIEISA-N 454.537 3.847 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3c[nH]c4ccccc34)C2=O)cc1 9578494 ZFJRFVMDDQMHKA-UHFFFAOYSA-N 469.497 3.863 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc34)CC2)cc1 9639028 OEMRFPVWMBPOEE-UHFFFAOYSA-N 477.542 3.650 0 40 JHAB Cc1nnc(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1 9781459 HWCCDDDUKHMZTP-QGZVFWFLSA-N 462.579 3.552 0 40 JHAB CCCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCS(=O)(=O)C1 9872778 APHFIQFVJDASHR-KRWDZBQOSA-N 487.651 3.669 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1Cc1ccccc1 10220077 QCEQJUHDEFKNQO-AREMUKBSSA-N 459.502 3.532 0 40 JHAB CCOC(=O)N1CCc2nc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2C1 10694621 KSRKOASFGYJZLQ-UHFFFAOYSA-N 471.988 3.504 0 40 JHAB COCCCn1c(S)nc2cc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)ccc2c1=O 10965633 RXDOGHFSSHNFFX-QGZVFWFLSA-N 459.568 3.828 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNc2ccccc2Br)c1 11621202 NYBQDNQQQMLEPO-UHFFFAOYSA-N 454.390 3.839 0 40 JHAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)n2C 12139810 VIXDKBLMNOJKGB-WCWDXBQESA-N 467.572 3.815 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C 12529692 NTKFCIPOQXZRSB-UHFFFAOYSA-N 460.958 3.683 0 40 JHAB COc1ccccc1CN[C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)N1CCOCC1 12531491 VINJTTLLZLAICD-ZCUSHOGSSA-N 458.643 3.760 0 40 JHAB biogenic,in-vitro COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCN(C)c3ccccc3)c2)cc1 12612841 UUWWBNXDMVKYKM-UHFFFAOYSA-N 453.564 3.671 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12750842 JVVAFINMIIXCRK-UHFFFAOYSA-N 456.905 3.873 0 40 JHAB C[C@H](Nc1ccccc1C(=O)NCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12790164 WPNQVFSXWIHDMN-FQEVSTJZSA-N 458.562 3.892 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCCCOc3ccc(OC)cc3)nc2c1 12793687 LDQJAYCVSLMPDL-FQEVSTJZSA-N 484.574 3.932 0 40 JHAB Cc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)n1 12892256 AHOGJEHAXARSOU-UHFFFAOYSA-N 467.378 3.858 0 40 JHAB CCOC(=O)C1=C(CSc2nc3scc(-c4cccs4)c3c(=O)n2CC)NC(=O)N[C@@H]1C 13070927 YPKQKFLHFYMNPR-LLVKDONJSA-N 490.632 3.817 0 40 JHAB O=C(c1ccc2nsnc2c1)N1CCC(c2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 13566080 VEYUZLXDAJMRSI-UHFFFAOYSA-N 451.577 3.888 0 40 JHAB Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 15224587 MDYUVOPWSUINFG-UHFFFAOYSA-N 463.603 3.535 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)O1 15314419 UBYAACVTDLFQOQ-CSRXQTJBSA-N 460.640 3.819 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1 16047689 CIYMJXWEUGLXSX-UHFFFAOYSA-N 463.581 3.986 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCC2=CCCCC2)c2cccs2)cc1 17043084 MRLBHXRWYCQOIC-OAQYLSRUSA-N 460.621 3.694 0 40 JHAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 18003721 XLMKEZYLBJEWPN-UHFFFAOYSA-N 467.547 3.515 0 40 JHAB COc1ccc(Br)cc1-c1nc(CSc2nc3c(=O)[nH]c(C)nc3n2C)c(C)o1 19625900 PRNAQHLYVJWCIL-UHFFFAOYSA-N 476.356 3.992 0 40 JHAB biogenic,in-vitro COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20046761 RTYDUJJIDOWDDI-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 20111840 PBNLQBOXNDUIEJ-UHFFFAOYSA-N 462.587 3.515 0 40 JHAB COc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 20483449 XQGROQMWYDXVJC-UHFFFAOYSA-N 454.548 3.600 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(-c3ccc(OC)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786585 YGOPWYHCMYDLLM-FQEVSTJZSA-N 484.574 3.969 0 40 JHAB O=C(CN1CCN(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1cccc(F)c1 22924675 ZCJWWYOKWKGUBC-UHFFFAOYSA-N 473.552 3.968 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22927134 DATJBACZDAEXPZ-IBGZPJMESA-N 476.543 3.687 0 40 JHAB CCCc1ccc(N2C[C@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1 23112449 USEFJCRNMVOSCB-OAHLLOKOSA-N 457.577 3.644 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c3cnn(-c4ccc(F)cc4)c23)cc1 23137674 RVELBILVQQDHEQ-UHFFFAOYSA-N 450.499 3.952 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)cc2)C1 23967748 WPOSPLSLZMYUHX-IBGZPJMESA-N 498.674 3.675 0 40 JHAB COc1cc(OC)cc([C@H](NC(=O)c2sc(NC(=O)C3CC3)cc2C)c2nccn2C)c1 24024638 VZPCSIOFERHANE-IBGZPJMESA-N 454.552 3.675 0 40 JHAB COc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl 25436233 KGOCGZMUXQINCV-UHFFFAOYSA-N 486.421 3.969 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1 25584940 PRHSCXKWYMWLAS-SZPZYZBQSA-N 479.621 3.617 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 27146105 DCVJNVGRDFPBON-QHCPKHFHSA-N 499.658 3.767 0 40 JHAB O=C(NC(=S)NC[C@@H](O)COCCC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 28294322 FYOXNFNSYWSOIH-LZGZYFLISA-N 451.032 3.928 0 40 JHAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)c1 28416163 ITWGDJHFGCMWLU-OAQYLSRUSA-N 460.937 3.963 0 40 JHAB CN(Cc1ccccc1F)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 30898761 NXFMBHHIHZGYIG-INIZCTEOSA-N 469.376 3.648 0 40 JHAB CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc(Br)c1OCC(N)=O 32752591 DDMADXMXUODPEK-NTUHNPAUSA-N 478.730 3.911 0 40 JHAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)c2c[nH]c4ccccc24)CSC3)cc1 35596867 CZCNRCFHDWLKGT-UHFFFAOYSA-N 461.547 3.689 0 40 JHAB O=C(CCCCCn1nnc2ccccc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 36357429 DROHVSVMFDFYKJ-UHFFFAOYSA-N 454.958 3.516 0 40 JHAB C/C(=C/C(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O 37019039 HTRPVZNZGVJSQX-LUAWRHEFSA-N 451.262 3.758 0 40 JHAB CCN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 39986053 XVWHBNQEGQPWIF-RMKNXTFCSA-N 496.460 3.862 0 40 JHAB CCOc1ccc(NC(=O)NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)cc1OCC 40050593 WKGQWSSCOIWWHZ-UHFFFAOYSA-N 458.486 3.936 0 40 JHAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(=O)Nc2ccccc2)c1 40151955 AIJPRNGWYSGWAO-UHFFFAOYSA-N 475.929 3.673 0 40 JHAB CCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccc(OCC(C)C)cc2)s1 41085558 JEXSIIRNNKGCHO-UHFFFAOYSA-N 464.569 3.629 0 40 JHAB CC[C@H](Sc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)C(=O)Nc1cc(OC)cc(OC)c1 46047335 BSHPNILUWPMGEO-IBGZPJMESA-N 483.525 3.546 0 40 JHAB COc1cc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)cc(OC)c1OC 57528232 GONAKQYGDLNFNP-UHFFFAOYSA-N 457.914 3.845 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1=O 59578469 LPJSTLPLYBFVRX-QFIPXVFZSA-N 466.423 3.802 0 40 JHAB CC(C)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1nnc(C2CCC2)s1 61720951 YTUGRLVQHOSJHR-HSZRJFAPSA-N 453.568 3.769 0 40 JHAB CC(C)(NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1)c1cn(-c2cccc(Cl)c2)nn1 66089205 GNMOACXNMUAFFP-UHFFFAOYSA-N 456.337 3.879 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1 67291590 VKOHBKHLNGTRQV-UHFFFAOYSA-N 466.538 3.813 0 40 JHAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@H]1C[C@@H](C)CCN31 97956963 IKPNHQIOFCEZNE-YOMAFEOISA-N 468.557 3.969 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1 138642026 LOEBSQFVQPBILW-UHFFFAOYSA-N 496.745 3.962 0 40 JHAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 205858965 HFPABZGVNXOFLW-LFIBNONCSA-N 453.358 3.897 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222927848 ZTMTTZSFBZESLL-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1CCCN1CCOCC1 223455998 OTZBSOUNSOILSG-CLJLJLNGSA-N 490.677 3.790 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223849354 IFOQKPVQPCLXRB-UHFFFAOYSA-N 498.601 3.657 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4ccc(C)cc43)s2)c1 224905395 FELYGLKCGXGPJM-KRWDZBQOSA-N 472.592 3.988 0 40 JHAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1 225467154 ZBIMDBGMTOPLME-SFTDATJTSA-N 455.609 3.760 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)c1 225670852 VFNUGGRNNJVESE-QGZVFWFLSA-N 462.974 3.926 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226011812 QXOCAEJTXJJWDR-IAGOWNOFSA-N 468.627 3.774 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 226402886 BVACNIVVTQYJHI-QCBBPNIISA-N 482.536 3.511 0 40 JHAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4ccc(-c5cncnc5)cc4)CC3)CO2)O1 257320941 VZJSBEXTHVBRPH-PPJWLVRDSA-N 465.594 3.864 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3ccccc3F)C2)cc1 260910308 XVOHOHPHNUPDBP-SFHVURJKSA-N 450.601 3.584 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)CC1=O 408645263 UNYYZVCIYLBGRI-HPVGEICNSA-N 496.563 3.765 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)CC1=O 408658239 QIKFQLXGWFUWHP-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1 408660846 LQJWSFHSSPIDGL-MBKAAHDRSA-N 476.529 3.579 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408851021 UPHMTYJLUOJSQA-FQWPPLDYSA-N 462.571 3.586 0 40 JHAB O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408884753 ZMPWMTCXATXYLU-PXNMLYILSA-N 464.858 3.618 0 40 JHAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1F 409196699 YOXKPZMUIMBQNE-OVCLIPMQSA-N 482.249 3.540 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(N)=O 409331594 NVXZRMIJPVVRCP-MTJSOVHGSA-N 497.573 3.748 0 40 JHAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 409348678 OKBDIHPQBNASPQ-UHFFFAOYSA-N 492.374 3.686 0 40 JHAB O=C(Cc1cccc(F)c1)NC[C@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3CN12 585110063 CYTPMNQJGHBCQQ-DNQXCXABSA-N 458.537 3.573 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(CC)no3)CCO2)C1=O 643557455 WFLLIJBOWFUFOT-MHZLTWQESA-N 483.609 3.882 0 40 JHAB CCCCNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643571646 NULUDXITEPQJJZ-UHFFFAOYSA-N 451.611 3.827 0 40 JHAB O=C(c1ccnc(O)c1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643572031 YXLYGXNKVFYYCQ-QFIPXVFZSA-N 493.604 3.894 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCc3cc(C)[nH]n3)ccc21 643579391 WIWIROCDGOXZMK-UHFFFAOYSA-N 481.641 3.946 0 40 JHAB CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2138564 NHYDKYOYHCNBLD-FKIZINRSSA-N 498.919 3.775 0 40 JHAB biogenic Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1 2214088 VCPJXXNWVBERGD-GOSISDBHSA-N 489.557 3.970 0 40 JHAB COc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCO)cc(Br)c1O 2225830 KWNYDCRPVZGQDD-GOSISDBHSA-N 488.334 3.814 0 40 JHAB Cc1c(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)c(=O)n(-c2ccccc2)n1C 2661753 OUODFZCDENDAKO-UHFFFAOYSA-N 459.477 3.872 0 40 JHAB COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 2970974 NAIOXRALRUXOCH-UHFFFAOYSA-N 475.526 3.913 0 40 JHAB O=C(COC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1 3247387 GOGFDXYBLHPOBR-UHFFFAOYSA-N 498.388 3.774 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Cc1ccccc1 3281820 RDYKRJCUABURQO-NTCAYCPXSA-N 462.571 3.950 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1ncc(Cl)cc1Cl 3421622 GCIXSACFTISOTM-UHFFFAOYSA-N 484.295 3.980 0 40 JHAB CCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6149796 MHAVOISXFAZRDG-UHFFFAOYSA-N 453.564 3.942 0 40 JHAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6501164 UZWGTIRZYGFYQM-HNNXBMFYSA-N 483.997 3.595 0 40 JHAB CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(C3CC3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789227 QACNISLZGBQHPE-WINIVTDRSA-N 459.546 3.769 0 40 JHAB biogenic Cc1ccc(CNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8789906 ANMUUAQHBNOKBD-CUNXSJBXSA-N 458.562 3.853 0 40 JHAB biogenic O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 8824874 GZCKJBFETBKMOD-UHFFFAOYSA-N 484.759 3.936 0 40 JHAB C[C@H](c1nnc(SCC(=O)c2ccc(NS(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1)N(C)C 8826147 PLWOWDAOXHCNSA-CQSZACIVSA-N 494.042 3.890 0 40 JHAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccc(-c3nnc4n3CCCCC4)c1)C2=O 8862292 UATLKOUJMMIVPW-QLXKLKPCSA-N 478.597 3.747 0 40 JHAB COc1cccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)c1 8876267 GINOJRVUBZLCAZ-VVZHRXSXSA-N 495.645 3.891 0 40 JHAB biogenic CCc1ccc2nc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)CC3)sc2c1 8893986 PWJWNOSRFCZDMS-JOCHJYFZSA-N 498.674 3.669 0 40 JHAB CCCn1c(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)n[nH]c1=O 8898640 LCRKVKISIACAJR-INIZCTEOSA-N 451.508 3.791 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)n2)cc1 8924163 IZYGDWFUCNHYKC-UHFFFAOYSA-N 477.546 3.758 0 40 JHAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1 9119394 SRNUNHHFOSZIDZ-UHFFFAOYSA-N 472.485 3.602 0 40 JHAB CN(C)CCCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2c(F)cccc2s1 9151911 SNRRAHLRVNCSNT-UHFFFAOYSA-N 454.527 3.687 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc(OC)c1 9227108 RWPIXOUYXGWQGF-UHFFFAOYSA-N 454.548 3.896 0 40 JHAB COc1ccc(CNc2nc(-c3cccnc3)nn2S(=O)(=O)c2ccc(C)cc2)cc1OC 9288893 BYRZGBZQHCTVGF-UHFFFAOYSA-N 465.535 3.515 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCCCC1 9468854 HYSVIWTZBOPIOK-UHFFFAOYSA-N 464.609 3.549 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)CC1=O 9517896 QTFMNDWHQYKVTE-KRWDZBQOSA-N 493.614 3.520 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c1 9578687 GBGHNXPZZOYCPL-UHFFFAOYSA-N 478.553 3.584 0 40 JHAB O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9615782 QTHAMGWVAFQJGT-UHFFFAOYSA-N 462.015 3.913 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)N2CCCCC2)cc1 9646890 UXBLCNRSCQSBRH-RUZDIDTESA-N 485.650 3.745 0 40 JHAB O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9663223 WXLDKIZIKIVSMT-UHFFFAOYSA-N 486.377 3.749 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1)c1ccc(Br)cc1 9740333 QTTTXXCZBBSPMZ-GOSISDBHSA-N 470.366 3.536 0 40 JHAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)sc2C)cc1 9873471 XCMJKAJPKURHTG-VWLOTQADSA-N 476.558 3.849 0 40 JHAB O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)Nc1nc2ccccc2s1 10255517 DKPBPIHIQYRLTP-AWEZNQCLSA-N 456.593 3.642 0 40 JHAB CC(C)Oc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 11914538 LXXCBNGPGFDJOW-HNNXBMFYSA-N 456.358 3.659 0 40 JHAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C 12139824 GWSPUXUZEFVIMX-OCEACIFDSA-N 493.610 3.737 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N2CC=C(c3ccccc3)CC2)nnc1N1CCOCC1 12533102 SVXDHKKIMMPDJX-UHFFFAOYSA-N 475.618 3.820 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CC=C(c4ccccc4)CC3)nnc2N2CCOCC2)c1 12533959 IPOZUVQMMZTKKG-UHFFFAOYSA-N 475.618 3.820 0 40 JHAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccc(Cl)c1 12543886 SPVSWZKOVOOWLE-HNNXBMFYSA-N 454.017 3.879 0 40 JHAB Cc1cc(NC(=O)CNc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)ccc1Br 12550213 BYXSRUIASXJYRQ-HZPDHXFCSA-N 496.427 3.606 0 40 JHAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12555760 KOHVASFLUAOXAE-UHFFFAOYSA-N 496.536 3.700 0 40 JHAB O=C([C@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12)N1CCc2ccccc2C1 12771970 LTKCQBYZQLKPFL-DENIHFKCSA-N 457.393 3.925 0 40 JHAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1C)c1ccc2c(c1)OCCCO2 12809687 ZPJARJPHAKTBHK-NRFANRHFSA-N 453.568 3.644 0 40 JHAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1Br 12949624 YSHJYMDWYGIDCB-UHFFFAOYSA-N 481.412 3.530 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 12998255 JGUGRRAARKYUJR-UHFFFAOYSA-N 496.633 3.557 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1ccc(Br)cc1 13010246 LBPXCLPZRJRKHY-UHFFFAOYSA-N 456.296 3.732 0 40 JHAB O=C1C(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C(=O)N1CCC1=CCCCC1 13037829 HETZIFAFPIWZCM-QFIPXVFZSA-N 473.529 3.835 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)NCc1ccccc1Cl 13075717 DPRANIKIIVLRBH-UHFFFAOYSA-N 454.910 3.742 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc(C)cc2)C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)cc1 13086336 HSIQQXBBBNCJGB-NDEPHWFRSA-N 470.573 3.680 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c(C)c1 13101633 JHCATKFVFNAZBS-UHFFFAOYSA-N 460.559 3.805 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500579 GKRDVKNKOSJHEJ-HSZRJFAPSA-N 468.602 3.610 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)NCC45CC6CC(CC(C6)C4)C5)C3=O)ccc2c1 13523340 IOIJNYCBCFRMTR-LSUHKVBOSA-N 475.589 3.948 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cc1 13572146 CPLHDGOQAYIZAB-UONOGXRCSA-N 478.437 3.687 0 40 JHAB C[C@H](NC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O)c1ccc(-c2ccccc2)cc1 14242560 HBGKHWDYCMMHDR-KRWDZBQOSA-N 461.543 3.626 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc2)CC1 14513778 POVCOCSGFDSCDF-UHFFFAOYSA-N 456.395 3.960 0 40 JHAB CC(C)Cc1cnc2c(c1SCC(=O)Nc1ccc(C(F)(F)F)cc1)c(=O)n(C)c(=O)n2C 15883680 JOPSZBDNNIEYIO-UHFFFAOYSA-N 480.512 3.580 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)CC2)c1C 15964128 JZFHFYPNPHJLGG-UHFFFAOYSA-N 477.630 3.843 0 40 JHAB O=C(CCN1C(=O)COc2ccccc21)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 17988990 YOFCRYWWKQMPEW-UHFFFAOYSA-N 461.499 3.511 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)NCCSCc2ccc(Br)s2)cc1 18161448 OJDQOPFFRWZZHB-UHFFFAOYSA-N 457.415 3.689 0 40 JHAB C/C(=N\Nc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)c1cccc(-n2cnnn2)c1 19333644 BELFINSOFWVWAP-MTDXEUNCSA-N 450.506 3.814 0 40 JHAB COc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC4(CC3)OCCO4)c2c1 20381238 HEHFNSSFAVSBLE-UHFFFAOYSA-N 454.548 3.728 0 40 JHAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)cc1OC 20579606 RGALYODTIBOGPW-UHFFFAOYSA-N 471.513 3.900 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 21289990 HUFUNKVOWRPREI-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB Cc1csc(-n2c(C)cc(C(=O)COC(=O)COc3ccc4c(c3)CCC(=O)N4)c2C)n1 22520478 RVFXZYKAUIGRGE-UHFFFAOYSA-N 453.520 3.549 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncnc2sc(C)c(C)c12 23722078 PXDKIYXAKZXLHU-UHFFFAOYSA-N 450.611 3.598 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)N3CCCCCC3)C2)cc1 26111301 YAUQMINHECRSIR-FQEVSTJZSA-N 499.633 3.751 0 40 JHAB O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 26296617 PSHMGVFXLQCUIW-HUUCEWRRSA-N 487.466 3.842 0 40 JHAB COc1ccccc1CN(Cc1ccco1)c1cnc(S(C)(=O)=O)nc1C(=O)Nc1ccccc1 27580079 IREJYBQXEFUKGL-UHFFFAOYSA-N 492.557 3.941 0 40 JHAB COc1ccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1OC 27793840 WKIYCTNOHOQPOV-OAHLLOKOSA-N 488.389 3.849 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640142 GBRCJCUFWLHBIC-OALUTQOASA-N 464.012 3.670 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@H]1c1ccc(OC)cc1 32721534 IYSWYHKMKVUQRA-ZJSXRUAMSA-N 483.634 3.821 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)Nc1ccccc1 32916624 DVSOFTLPHAQWRC-UHFFFAOYSA-N 481.452 3.610 0 40 JHAB Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 32999873 FQPQWFAPKNPHBK-UHFFFAOYSA-N 476.605 3.563 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 33937002 WVEBPGZATIOCBN-ILBGXUMGSA-N 488.592 3.856 0 40 JHAB COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 35843174 SYTXBDNERQPPFZ-UHFFFAOYSA-N 454.958 3.985 0 40 JHAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 36396877 NZYDLXKYXAEBMM-UHFFFAOYSA-N 468.623 3.639 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)N1CCc3ccccc3C1)CC2 36408022 KVVHGUOKLVPYRP-AREMUKBSSA-N 464.587 3.954 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc3c(ccn3CC(C)C)c2)o1 68813571 DZQFTMIFURZWHE-HXUWFJFHSA-N 487.578 3.859 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2C(N)=O)C1 96288464 JICVAXODIAFQLF-CQSZACIVSA-N 480.556 3.751 0 40 JHAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101193702 JWRCGTJYUIJFDO-GPXNEJASSA-N 478.476 3.903 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1 102209137 IQYVCWBCXQIDCU-BBTUJRGHSA-N 488.606 3.618 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102228258 RFZVCGFNXOKRLY-PSWAGMNNSA-N 468.557 3.839 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222427102 MUBSTGBHDCRIAT-LJQANCHMSA-N 479.602 3.600 0 40 JHAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)OCCO2 222699105 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UOENUTOEYZYDGG-NRFANRHFSA-N 498.020 3.579 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1cccc2ccccc12 225403881 OZRAIURLWZBNJP-UHFFFAOYSA-N 496.629 3.551 0 40 JHAB NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225804672 POYDKQGNRHFVHZ-UHFFFAOYSA-N 473.963 3.664 0 40 JHAB S=C(NCCCc1ccccc1)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1 225964731 XTOCOMXHCASMCM-UHFFFAOYSA-N 451.625 3.937 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccccc32)cc1 260842801 XIJPSBWWIJXNOD-IQGLISFBSA-N 494.569 3.600 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 260923885 UPTFSJBRCUXAHX-SFTDATJTSA-N 487.666 3.908 0 40 JHAB Cc1cc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)ccc1Br 260943013 SQXIOXKCXWXZIE-OAHLLOKOSA-N 465.413 3.890 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1 408658942 VHBZQNXKZQNYPI-SFHVURJKSA-N 477.469 3.677 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 408665847 ZOOKFMCEKQWUPD-NRFANRHFSA-N 457.482 3.993 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409053477 KDXCMGMKMHSNHS-UIOOFZCWSA-O 489.571 3.697 0 40 JHAB CN(C[C@H]1OCCc2ccccc21)C(=O)c1cccc(C(=O)N(C)C[C@H]2OCCc3ccccc32)n1 513349341 WYDWEIKIERYOHP-KAYWLYCHSA-N 485.584 3.854 0 40 JHAB CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)C1 2037814204 NNWOEQRWZWWOMX-PKTZIBPZSA-N 471.605 3.921 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc1 856710 OTGAIKJAXBEEJE-UHFFFAOYSA-N 477.542 3.811 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 896506 HWTOWMNBASKQRT-UHFFFAOYSA-N 463.494 3.606 0 40 JHAB O=C(CCC1CCCC1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 1324872 PJYYCZKWVMOMIQ-UHFFFAOYSA-N 468.989 3.893 0 40 JHAB O[C@H](Nc1nc(N[C@@H](O)C(Cl)(Cl)Cl)nc(-c2ccccc2)n1)C(Cl)(Cl)Cl 1673418 PFMHXNODHKQGST-IUCAKERBSA-N 481.982 3.740 0 40 JHAB COC(=O)c1sc2ncn3nc([C@@H](C)Cn4nc(C)c(Br)c4C)nc3c2c1C 2804108 JMSSNNZASJZGHI-QMMMGPOBSA-N 463.361 3.814 0 40 JHAB COc1cc(CCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC 3278592 JGSZKZOMEVUODT-UHFFFAOYSA-N 476.835 3.894 0 40 JHAB Cc1ccc(Cl)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1Cl 3319465 KGQRGLAXMCSQIE-UHFFFAOYSA-N 491.418 3.946 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 3414315 SEFGZCIPVNUPMV-SANMLTNESA-N 491.569 3.910 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1 6148970 ZSKIHHDYYIXPED-HSZRJFAPSA-N 462.529 3.532 0 40 JHAB COCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6238934 DZVVRPBACCHJBW-UHFFFAOYSA-N 473.570 3.598 0 40 JHAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1 6546217 LVPCQESBABKAFO-QHCPKHFHSA-N 493.637 3.758 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1OCC(=O)Nc1ccc(F)cc1 8824832 LVUMIQVGONTBSI-UHFFFAOYSA-N 487.871 3.696 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1cccc2ccccc12 9028237 PTNNHJUSKIFNFP-QKSFETHESA-N 484.577 3.960 0 40 JHAB CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccc4F)CC3)nnc12 9118941 WEYWTGSOINSDMV-UHFFFAOYSA-N 496.612 3.572 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(NC(C)=O)c3)c2)cc1 9254151 CFQIVICPNMZPFL-UHFFFAOYSA-N 453.520 3.731 0 40 JHAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 9263227 PIOANBMLPHTDIV-CYBMUJFWSA-N 468.970 3.971 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)cc1 9283708 WWMYIINMTIUZRC-UHFFFAOYSA-N 454.504 3.925 0 40 JHAB O=C(CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)NCCN1C(=O)CSC1=O 9337399 PYIDJSVJBAHEKR-UHFFFAOYSA-N 495.460 3.874 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 9339191 DOCKJVAPEHPZJM-UHFFFAOYSA-N 457.943 3.980 0 40 JHAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)N(C)c2ccccc2)c2ccccc21)C(C)C 9519940 BSLYIGCKCKZGIG-UHFFFAOYSA-N 469.607 3.723 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1ccccc1 9731361 UZIAINQFZDUBPV-SFHVURJKSA-N 490.585 3.711 0 40 JHAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(Cl)cccc2s1 10065899 ZRCLXDFJSSFMDH-UHFFFAOYSA-N 493.054 3.943 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)c1 10272755 ZUQWFXLZMMXNJV-UHFFFAOYSA-N 463.968 3.604 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 10317697 RTGCGNKKHDEIKJ-UHFFFAOYSA-N 450.727 3.993 0 40 JHAB COC(=O)c1cccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1C 10334341 KYLNXZHIZNRZJW-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB O=C(Nc1nc(-c2cccnc2)cs1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 10337506 NEAUEFJVQMODDE-UHFFFAOYSA-N 462.984 3.898 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1 11172880 KBUWOGIEYFXLAF-ZDUSSCGKSA-N 455.374 3.589 0 40 JHAB CN(C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2c(Cl)cccc2s1 12140998 LPWVWSMBHBRCDR-UHFFFAOYSA-N 456.955 3.531 0 40 JHAB CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc(CCCO)nn21 12468965 YWMBACIDQVRYSD-HSZRJFAPSA-N 463.538 3.538 0 40 JHAB CCc1cc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCOCC2)sc1C 12522190 YCJVQGARBGGDSG-UHFFFAOYSA-N 465.641 3.738 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)nc3n4CCCCC3)CC2)cc1 12602830 XXLLDXQGPZEZNP-UHFFFAOYSA-N 482.606 3.811 0 40 JHAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)Nc1ccc(OCc2ccccc2)cc1 12634681 JJSFTHXUSBSHDU-UHFFFAOYSA-N 481.574 3.766 0 40 JHAB CN(Cc1ccsc1)C(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 12691703 RFKXQPRQGUUBGC-UHFFFAOYSA-N 453.951 3.585 0 40 JHAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1 12732924 YVLGCABTAGXJBT-OAHLLOKOSA-N 453.992 3.990 0 40 JHAB COCCn1c(SCC(=O)N[C@@H](C)CCC(C)C)nc2ccc(Br)cc2c1=O 12819442 KIRHAAPBGRVORG-AWEZNQCLSA-N 470.433 3.838 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024183 NBUWHRUSLCAHEF-UUOWRZLLSA-N 481.572 3.624 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13030999 CQOWFWXVEKGIAU-HHHXNRCGSA-N 484.604 3.801 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13083580 GSKGJKDAKMKGQV-MRXNPFEDSA-N 466.904 3.788 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccc(Cl)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 13395407 ZPBCZWFQBKGIHE-GOIZPCHYSA-N 488.971 3.940 0 40 JHAB COc1ccccc1N1CCN([C@H](c2ccccc2F)c2nnnn2Cc2ccc(F)cc2)CC1 13504863 FSZCQNXBTAEGDB-RUZDIDTESA-N 476.531 3.920 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 13632329 LKXOCPSIAYDPFI-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB Cc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1 14577303 YPHGPHACMGWWLP-RUZDIDTESA-N 464.587 3.844 0 40 JHAB COc1cc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc(OC)c1OC 15672588 MIBFUXBFGFSSNH-SXLOBPIMSA-N 492.576 3.679 0 40 JHAB biogenic,in-vitro CCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831310 ZLXMGXJZUVIFDL-LJQANCHMSA-N 469.559 3.638 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 16011998 SQQSONVXBXENPA-MSZDEVHKSA-N 457.917 3.508 0 40 JHAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccc(Cl)cc4)nc32)cc1 16847699 BQNMLPLTSJZSKC-UHFFFAOYSA-N 489.923 3.995 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)CC2=O)cc1Cl 18047994 LMPAARUPTGHFKP-RDJZCZTQSA-N 468.941 3.773 0 40 JHAB O=C(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCN(Cc2ccccc2)CC1 19805518 MTBNWZHFPYYGOM-UHFFFAOYSA-N 482.628 3.603 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1 19857419 JAQAPQCDGYPHJL-OAQYLSRUSA-N 476.042 3.539 0 40 JHAB O=C(NCCSCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868740 TWEDZAYYLMLCKR-OAHLLOKOSA-N 459.058 3.852 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 20109215 ONLWBYOPFFOUNW-UHFFFAOYSA-N 484.984 3.947 0 40 JHAB CSc1ccc(CNC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)cc1 21363885 QZPOFTPALZPQDN-UHFFFAOYSA-N 465.648 3.934 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc(C(=O)OCc3cc(=O)n4cc(C)sc4n3)cc2)c1 21633300 VTXGGPFZHLFOAB-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB Cc1cc(-c2csc(Nc3ccccn3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12 22421017 CMJYMIJAOXSBMI-UHFFFAOYSA-N 471.546 3.998 0 40 JHAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854054 MYGUWFNUFCATNI-INIZCTEOSA-N 479.400 3.750 0 40 JHAB COc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 22899243 DXTQHDIYUCGWFK-UHFFFAOYSA-N 475.419 3.627 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 22928889 QYPYKGYZXRTRJT-SFHVURJKSA-N 458.990 3.549 0 40 JHAB C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 23053376 YWHPPUPUJXMDQS-BALBBAFXSA-N 453.583 3.947 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S[C@@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nc2c1 24979215 WPNZFCGIRFZXQA-BBWFWOEESA-N 483.590 3.810 0 40 JHAB Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)NCCO)cc1 26841100 YUPHQDTVKWKPDL-JWGURIENSA-N 472.570 3.789 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2Cn2cccn2)cc1 28794357 ATGDQXMBACJTRG-UHFFFAOYSA-N 476.558 3.671 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 30858161 OSAJAGIETUGLKE-UHFFFAOYSA-N 464.893 3.792 0 40 JHAB COc1ccc(CN2CCN(C(=O)Cn3ccc4cc(Cl)ccc43)CC2)c(OC)c1OC 31808517 NZQWYSNXMCAZPT-UHFFFAOYSA-N 457.958 3.665 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 32640031 CCORUALORCWPJW-NHCUHLMSSA-N 457.621 3.579 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 34828487 JEAHKZQXEPSDEH-INIZCTEOSA-N 453.568 3.837 0 40 JHAB O=S(=O)(Nc1ccc(I)cc1F)c1cccc(Br)c1 34914100 CSCUPDRPVWUVCY-UHFFFAOYSA-N 456.074 3.994 0 40 JHAB O=C(O)c1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)cn(Cc3ccccc3)c2c1 36353233 RFLWBVUGGUFOSG-SANMLTNESA-N 484.556 3.726 0 40 JHAB COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@H]13)[C@@H](C)C2 36369525 HEAXKDZPAXOEMH-JYPROHJWSA-N 455.595 3.735 0 40 JHAB Cc1c([C@@H](C)NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cnn1-c1cccc(C(F)(F)F)c1 40062332 BATDEDIMTZBFDX-GFCCVEGCSA-N 480.468 3.570 0 40 JHAB O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 40149800 XVXTYNIRPUVGJI-UHFFFAOYSA-N 464.794 3.598 0 40 JHAB COc1c(C)cnc(CN(C)C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1C 62577270 CZQACBMLBCBPKV-UHFFFAOYSA-N 474.355 3.504 0 40 JHAB O=C(NCc1cccc(N2CCOC2=O)c1)c1cccn1-c1cccc(I)c1 62620879 DVCYRGBYCVMCAI-UHFFFAOYSA-N 487.297 3.969 0 40 JHAB CCC(=O)N(C)c1nc2ccccc2n(CC(=O)Nc2cc(C)c(Br)c(C)c2)c1=O 64987601 UPIASWBLJGVOIM-UHFFFAOYSA-N 471.355 3.787 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)CC2=O)cc1 67245029 FOFJGDNOXUKGMW-FQEVSTJZSA-N 453.970 3.556 0 40 JHAB CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3F)c2C)cc1 67323246 LPNFXHZLQOTUEO-UHFFFAOYSA-N 476.306 3.778 0 40 JHAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cc3cccc4c3n(c2=O)CCC4)CCO1 96231841 XFIFQKKRRLBTIN-KKSFZXQISA-N 480.590 3.755 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)N3CCCCCC3)C(C)C)CC2)cc1 101489023 HXXSOBDTIVMWFM-AOHZBQACSA-N 491.698 3.623 0 40 JHAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 103528618 GUIWBLFXCDTZAV-LWSSLDFYSA-N 453.473 3.583 0 40 JHAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3OC)n2C)C(C)C)cc1 108144228 KOCNMPAZBBHKMR-NRFANRHFSA-N 483.594 3.690 0 40 JHAB CCOC(=O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)CCc2ccccc21 204459292 ONUFZOAZRCKNDJ-GOTSBHOMSA-N 480.605 3.830 0 40 JHAB in-vitro CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2cccc(OC)c2)CC1 222584259 JJZARLZXVNHHBY-UHFFFAOYSA-N 466.987 3.811 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222894681 CUSATUFOJNEZAZ-QFIPXVFZSA-N 454.567 3.731 0 40 JHAB C[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)CCC2 223170731 IGMIBDKZLQSNMW-CQSZACIVSA-N 451.386 3.581 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 223579281 VQDBPMMGUGRVJL-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223601106 ROBBPHKFCVIBBT-DEOSSOPVSA-N 487.666 3.811 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 223617444 VABLKPIEJAKDGL-QHCPKHFHSA-N 472.582 3.813 0 40 JHAB C[C@@H](CNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccccc1 223987437 BFSRTMLEARVUKA-IBGZPJMESA-N 466.559 3.573 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224996341 URSQTYUPEIYIJV-FQEVSTJZSA-N 468.594 3.991 0 40 JHAB CN(c1ccc(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccccc1 225979285 KGVREFBAAUTIHL-UHFFFAOYSA-N 491.613 3.858 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nnc1N1CCOCC1 245237854 ZRPTWVFNIZTGCU-CRSSMBPESA-N 469.655 3.834 0 40 JHAB CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]2C(=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1 248003968 FOXBAFUITBYEIA-RBVMOCNTSA-N 455.576 3.843 0 40 JHAB CN1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccc(F)cc4)CC3)cn2)C1 257258948 KWEWVRGNUPHICA-FQEVSTJZSA-N 450.518 3.501 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)n1 257262847 LNEHKXYZUUMLRK-FQEVSTJZSA-N 469.545 3.552 0 40 JHAB CN(Cc1ccc(C(C)(C)C)cc1OCc1ccccc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257300901 RWDNMWJHVWUMLD-INNMJMHTSA-N 479.665 3.709 0 40 JHAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)c1 257306266 STNKCARFPODBLL-QHCPKHFHSA-N 469.549 3.897 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(N)=O)C1 257337695 YTZOIQCMRWVAIV-OAQYLSRUSA-N 454.951 3.513 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260774667 XZLBZYICIASWKP-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 260827898 ZGOOFBSASTVQSL-JOCHJYFZSA-N 499.677 3.670 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 408579087 MNCVKYDIAFOHTQ-FQEVSTJZSA-N 485.540 3.899 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 408596616 SFMZMBSJIWZATA-HNNXBMFYSA-N 471.558 3.596 0 40 JHAB COc1cccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 408612575 SSJFIOTWHUNBTO-UHFFFAOYSA-N 497.573 3.805 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408668013 QSLLSSOVDLALRJ-VRAFFPSXSA-N 490.943 3.918 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(C)c(N3C(=O)c4ccccc4C3=O)c2)cc1 409181025 YOZVMJXBSHBXCG-UHFFFAOYSA-N 457.438 3.761 0 40 JHAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c2ccccc2n1C 409214052 XIDXYFMTVHHYAU-HAHDFKILSA-N 490.585 3.998 0 40 JHAB CCC[C@@H](C)NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 409313947 PXDFLLLKOKIJMV-OAHLLOKOSA-N 486.375 3.791 0 40 JHAB Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2ccccc21 524729012 WZXSKDXMDFFNRP-DYRZZGSRSA-N 455.599 3.768 0 40 JHAB biogenic COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731000 GGACRWJJEYTDMQ-NRFANRHFSA-N 479.529 3.616 0 40 JHAB biogenic O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(c4n[nH]c(-c5ccccc5)n4)CC3)ccc21 588928318 HQSRPYCTYZZDHH-UHFFFAOYSA-N 498.564 3.869 0 40 JHAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnc(C)cn3)CC2)C1=O 643579776 KJKNBWGIBWSRSL-UHFFFAOYSA-N 450.583 3.661 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(O)cc2)n1C[C@H]1CCCO1 882517 JLRGJIOWGBGJCY-OXJNMPFZSA-N 450.564 3.900 0 40 JHAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 927529 KVAVUYZWLJCDAB-UHFFFAOYSA-N 488.548 3.569 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1 1367240 DEIUWORFXFTIHO-GOSISDBHSA-N 461.609 3.843 0 40 JHAB C[C@@]1(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)CC1(Br)Br 2759724 LOEMXFWCBWGTBP-AWEZNQCLSA-N 450.196 3.951 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sccc1C(N)=O 3308781 HADOIWRGRDHOFT-VOTSOKGWSA-N 493.372 3.902 0 40 JHAB O=C(c1ccccc1)[C@H]1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F 6148069 VHFJHWDMMMTMKN-CKEIUWERSA-N 459.287 3.718 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 6461689 OXAATZUTCHRZIE-DPWKNNTCSA-N 459.354 3.715 0 40 JHAB COc1ccc(NC(=O)c2ccccc2OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1 8382579 QRCHDDZANDVIAC-UHFFFAOYSA-N 464.518 3.702 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 8587376 UQESZKBRUSRKHS-UHFFFAOYSA-N 467.056 3.931 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9128297 HDOQMFUBFHXMQT-UHFFFAOYSA-N 497.617 3.767 0 40 JHAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(I)cn1 9187484 QWRGMKSOLXYAFO-UHFFFAOYSA-N 463.300 3.975 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 9261026 MIJYEYUIJTVPGL-DQPIFXJKSA-N 454.504 3.692 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9442837 QPWWRIXGQBHXFW-QHCPKHFHSA-N 456.550 3.839 0 40 JHAB COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1 9450815 FSDGRXMMUVXKCN-UHFFFAOYSA-N 480.542 3.949 0 40 JHAB Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)c1 9487020 KZSPOVLYJRZXSD-UHFFFAOYSA-N 454.578 3.894 0 40 JHAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9530595 SFDSLEVSJDMCCQ-QHCPKHFHSA-N 488.009 3.978 0 40 JHAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCc1cn(-c2ccccc2)nc1-c1ccccc1 9595181 KYPMUOJCIFQMLM-GOSISDBHSA-N 479.631 3.937 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1ccccc1 9731362 UZIAINQFZDUBPV-GOSISDBHSA-N 490.585 3.711 0 40 JHAB CCn1c(CCC(=O)Nc2ccc(N3CCCCCC3)cc2)nc2cc(S(N)(=O)=O)ccc21 9835051 WIYCOPKVBRZBHX-UHFFFAOYSA-N 469.611 3.655 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2)C[C@H](C)O1 9868426 PMHQOBHMDSRTBK-IRXDYDNUSA-N 472.563 3.778 0 40 JHAB C[C@@H]1CN(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)CCO1 9965749 UJNTUDMXDPZHKP-MRXNPFEDSA-N 469.632 3.725 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c1 10034939 QRSLQVSIVPTTTO-UHFFFAOYSA-N 484.574 3.850 0 40 JHAB C[C@H]1Cc2cc(C(=O)NC[C@@H](C)c3nc4ccccc4n3C(F)F)ccc2N1S(C)(=O)=O 10640278 PKRPSTDCLFLVRM-KGLIPLIRSA-N 462.522 3.676 0 40 JHAB COc1ccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(O)n2)cc1OC 11854441 FMYHXVWKPQWZAK-UHFFFAOYSA-N 451.508 3.603 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)cc1 11914237 MCONNGOEZPHSNJ-MRXNPFEDSA-N 486.981 3.701 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1 11915768 XZTHVXCVXXMINN-UHFFFAOYSA-N 492.532 3.839 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12526059 FNNBZWCFRJAUCF-GUYCJALGSA-N 483.384 3.556 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)c2ccccc2)cc1 12758310 IHSCJOMGOXLUDI-SANMLTNESA-N 458.562 3.751 0 40 JHAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12775288 OLHNXWWJFRWZGF-UHFFFAOYSA-N 456.608 3.633 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1 13141142 PINPRSQKEMNLJZ-UHFFFAOYSA-N 494.042 3.897 0 40 JHAB CCc1cc2c(=O)n(CCc3ccc(OC)c(OC)c3)c(SCC(=O)NC3CC3)nc2s1 13147825 SACWRALGTFGXFP-UHFFFAOYSA-N 473.620 3.651 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 13498695 WPMVGTSJRZBNBM-QHCPKHFHSA-N 468.602 3.702 0 40 JHAB Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1 13565795 JJYOVIXOQSCJFG-UHFFFAOYSA-N 468.623 3.859 0 40 JHAB Cc1sc(NC(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCO3)nc1-c1ccccc1 13574956 OSRNTLZPPNNHHO-UHFFFAOYSA-N 452.488 3.992 0 40 JHAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2O1 13623523 BAZGIAPDVVWINQ-UHFFFAOYSA-N 459.926 3.678 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c(C)c1 13668887 LIBICWRTMSCYTF-UHFFFAOYSA-N 483.384 3.647 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2 14066267 JORHSYLRFHHLRH-HNNXBMFYSA-N 492.041 3.890 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)[C@H]1CCCN1C(=O)c1cccs1 14083625 GRZWIGRTWWZYGS-LJQANCHMSA-N 473.551 3.931 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 14129033 OJMTUXMEBDOTAF-VWLOTQADSA-N 462.575 3.778 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1cccs1 14186342 CDZZVYJVHSKGBC-SLTDHEAWSA-N 497.642 3.689 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc2c(c1)OCCO2 14397202 WGMMTDWLVIIZBY-UHFFFAOYSA-N 478.876 3.925 0 40 JHAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc(I)c1O 15503816 RVCNXECTTDIPGQ-YJYMSZOUSA-N 480.302 3.751 0 40 JHAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 15736172 HGYQSCDYADXDRY-UXBLZVDNSA-N 453.358 3.668 0 40 JHAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 15957568 ZZJFQBONDSFONH-HNFJUSDZSA-N 471.601 3.935 0 40 JHAB biogenic O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(Cl)(Cl)Cl 16384622 ULUHPEYVPVYWLY-UHFFFAOYSA-N 450.697 3.725 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(Cl)cc2Cl)cc1Cl 16692541 UWQFDHBROKOLGC-UHFFFAOYSA-N 465.786 3.982 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)C1 17122662 OLTATTFFVKTAMH-WNKDZCFJSA-N 463.065 3.673 0 40 JHAB C[C@@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 17597743 XBONDXAHFMXAPM-HXUWFJFHSA-N 485.540 3.513 0 40 JHAB C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccc2c(c1)OCCO2 18110019 DMIPWENMYJPOID-INIZCTEOSA-N 496.541 3.521 0 40 JHAB CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 19529702 VEZYTAYSYJXCCV-JLMYGFKKSA-N 498.535 3.632 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1 19937888 IXOPJTHACGKYGI-UHFFFAOYSA-N 450.438 3.947 0 40 JHAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 20013511 UDEJLGMBLUOICW-UHFFFAOYSA-N 460.596 3.849 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc12 20081728 ODPALGPLADJYMJ-QHCPKHFHSA-N 472.593 3.555 0 40 JHAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O 20567755 JOOSAZBIXBGRCQ-XMMPIXPASA-N 452.514 3.833 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccccc2)c2ccccc21 20573837 PSJFJHVPJXPMHF-VWLOTQADSA-N 459.527 3.613 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1OC 20573874 WFNBENJRMLMXBQ-SANMLTNESA-N 489.553 3.622 0 40 JHAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)cc1 20574197 NVNQVKSDKNSFOH-RUZDIDTESA-N 477.517 3.752 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1CC 20888786 QKYUNFWAYRODLG-UHFFFAOYSA-N 490.622 3.610 0 40 JHAB CN(CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1 21319342 BRSPYNVOTBSHNC-HXUWFJFHSA-N 457.456 3.610 0 40 JHAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 22739236 YAVMOFMFULLZDG-SECBINFHSA-N 482.425 3.870 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](C(C)C)N(C)C)c2)c1 23055244 XLRTWXLEORDBHM-FQEVSTJZSA-N 482.444 3.874 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)N(C)C)CC2)c1C 24209814 WHQJPSWSHOGPEZ-OAQYLSRUSA-N 477.696 3.802 0 40 JHAB C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)o1 24750989 UKYCNFDFYIMOHY-KBXCAEBGSA-N 480.546 3.646 0 40 JHAB COC(=O)[C@@H]1CCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 24835879 BIMDUMNJSDJZER-OSJHKOOESA-N 461.518 3.734 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 30866709 XLIZPTNOMORSSJ-XDHUDOTRSA-N 482.558 3.538 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c(C)c1 32640013 XZLUIMSIGNEZCH-MOPGFXCFSA-N 464.012 3.670 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccc(Cl)cc1Br 38754821 UIZYQYZMJSZARG-UHFFFAOYSA-N 491.791 3.815 0 40 JHAB O=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1sccc1S(=O)(=O)N1CCOCC1 40039510 DFBRJNGVQXPKKS-UHFFFAOYSA-N 489.600 3.569 0 40 JHAB CCCC[C@@H](NC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)Nc1cccc(N2CCCC2)c1 58194934 FYXIAIVZQMJDHX-XUZZJYLKSA-N 483.657 3.828 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 61876501 QXNFXRGJNMJYTP-HNNXBMFYSA-N 470.957 3.766 0 40 JHAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67285984 UAMHNGDJMAYTFE-QHCPKHFHSA-N 453.489 3.925 0 40 JHAB CN(C(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)c1ccc(F)cc1 67318518 IMENVSQEHNNYPA-UHFFFAOYSA-N 455.449 3.916 0 40 JHAB O=C(C[C@@H](c1ccncc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96115194 RLYAVTMMLJUKTQ-IBGZPJMESA-N 472.497 3.647 0 40 JHAB biogenic CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 101467532 ACSUSBRSRKQLKL-DLQIGINHSA-N 488.540 3.579 0 40 JHAB O=C(CN1CCC[C@@H]1Cc1ccccc1Cl)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 107341456 NJVOADGLFPXYGK-RTWAWAEBSA-N 453.048 3.695 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 108992914 MNSKGIWXBCGRAB-UHFFFAOYSA-N 470.547 3.688 0 40 JHAB CCOc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 113938311 CPCJJZNJPINMES-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1C 168912823 ANMDAZTVQPOPPL-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB Cc1ccc(CN(CC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)S(C)(=O)=O)cc1 222635011 FBTBLSDHBHFVRZ-UHFFFAOYSA-N 484.622 3.763 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1 222665006 AEPKDZHVGCDGNK-SFHVURJKSA-N 484.549 3.978 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc2c(c1)OCCO2 222745400 RGZGJUWMWSZNMY-INIZCTEOSA-N 482.583 3.922 0 40 JHAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)s1 223101189 RWYOCICMTZFLQF-UHFFFAOYSA-N 469.441 3.651 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223158446 DAIDQRXGAXGNFS-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1cccc(OC)c1)S(C)(=O)=O 223563840 WPGQUKXBMQSDBI-QFIPXVFZSA-N 456.564 3.588 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223716389 WGYXXDKEAUZZPF-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223716440 WGYXXDKEAUZZPF-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224212161 FFGKOFBMWWOIGO-OAHLLOKOSA-N 489.396 3.870 0 40 JHAB C[C@@H](CNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 224230368 LOAKMMKAZSTVFS-CYFREDJKSA-N 450.560 3.704 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1C(=O)N1CCCCC1 224322209 RREYLPZQMGUFTA-UHFFFAOYSA-N 452.573 3.531 0 40 JHAB Cc1ccccc1-c1noc(CN(C)C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)n1 224594692 OIWCREQQOPNHDI-UHFFFAOYSA-N 456.568 3.558 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224615136 HRRIIWLPSVRKRQ-RUZDIDTESA-N 499.677 3.670 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224700353 FTLFLPRISGROKM-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3cccc(C)c3)s2)cc1 224915437 DAUBINOTBDOLAN-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1 224982385 AMZFDIXOPYNFFX-UHFFFAOYSA-N 479.602 3.974 0 40 JHAB COC(=O)c1cc2cc(NC(=S)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2s1 225231077 FYDMLRHWGVTOLN-UHFFFAOYSA-N 489.644 3.959 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225246899 CGMDYUKFFZUDIH-JOCHJYFZSA-N 494.057 3.603 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)C1CCN(S(=O)(=O)c3ccccc3)CC1)CC(C)(C)O2 225472689 BEPWONJYNLJYHO-OAQYLSRUSA-N 458.580 3.515 0 40 JHAB Cc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)nnn1-c1ccccc1F 257206533 BDWTXZIEVZTHII-WIOPSUGQSA-N 470.520 3.925 0 40 JHAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN(C)Cc1ccccn1 257214419 CLXHDUHLGLLERH-NWFYCVFPSA-N 474.649 3.905 0 40 JHAB CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1ccc(-n3cccn3)nc1)C[C@H]2c1ccccc1 257226382 FKKZTNUNDHXNIK-WNCULLNHSA-N 457.578 3.914 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)CC1 257299986 RSLCUUBBSKASFB-FQEVSTJZSA-N 456.974 3.736 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 260771614 WOOIRMRGXFQXBJ-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC(C)(C)O2 260897421 INTMKQYOYUBDJU-HRAATJIYSA-N 476.570 3.654 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cccc(Cl)c2)cc1 260899302 KWINQHTUSXJPEG-FQEVSTJZSA-N 486.977 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)cc1C 408587635 BTAPMDRUPUIMGC-HNNXBMFYSA-N 482.986 3.714 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)cc3)C2)cc1Cl 408636022 ORYBNPKRRQUWTO-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408654788 GVVVPOXDOOWYMM-XQOSCOKLSA-N 494.547 3.623 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1C(F)(F)F 408656587 FTSFZWRLOPJCKX-VUEDXXQZSA-N 484.430 3.812 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 408662908 OCHRDTQGXYTFPR-JOCHJYFZSA-N 494.544 3.692 0 40 JHAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccncc5)c(=O)n42)c2ccccc2CC3)cc1 408757636 ODDSMFFZXOHFQX-ZDQFFALBSA-N 451.551 3.722 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 408863669 PXTAUIJICIOSGU-WLGHQHAYSA-N 493.629 3.542 0 40 JHAB COCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 408997243 DGQPBKWPWXINON-VWLOTQADSA-N 462.546 3.866 0 40 JHAB COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 409006168 YEHBLYQIUYDSEG-UHFFFAOYSA-N 492.594 3.683 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OC(C)C 409131845 PCINAWDDAXCPCC-NTUHNPAUSA-N 491.303 3.598 0 40 JHAB O=C(NCc1ccc(-c2ccc3c(c2)CCCO3)cc1)c1cnc2c(c1)c(O)nc(=O)n2C1CC1 523681229 NPNRXFPEPVLSLO-UHFFFAOYSA-N 468.513 3.754 0 40 JHAB CC(C)N(CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1)C(C)C 585272094 LDUWRXOYAINLRK-MHZLTWQESA-N 474.617 3.966 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCc2ccncc2)OCCCCCN1 643573239 OSGRFXQARBAATR-UHFFFAOYSA-N 472.589 3.693 0 40 JHAB COC(=O)[C@@H]1CN(S(=O)(=O)c2c(Cl)cc(C)cc2Br)Cc2ccccc21 1664802080 FAIWCKOZYJDDEQ-CQSZACIVSA-N 458.761 3.872 0 40 JHAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(I)cc2)cc1 987235 FUUVUSHAWFXSEL-UHFFFAOYSA-N 471.298 3.608 0 40 JHAB NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1 1223747 MYSBPLGJMVJBRU-UHFFFAOYSA-N 459.531 3.529 0 40 JHAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)c1 1289443 IHDIVDAAUYKAOI-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB COc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc(OC)c1 1332015 CHJMMDAQKPEACO-ZDUSSCGKSA-N 456.568 3.660 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2cccc(C)c2)cc1 2453967 NHUYSIVSWINKDI-UHFFFAOYSA-N 493.614 3.929 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCn1nc(C(F)(F)F)cc1C1CC1)NC1CC1 2741079 MFRBTFASNLCOJI-UHFFFAOYSA-N 491.539 3.950 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4CCc5ccccc5C4)cc3C2=O)cc1 3471432 YYIRSRVOSCIHQY-UHFFFAOYSA-N 484.508 3.628 0 40 JHAB O=C(Nc1nnc(C2CCCC2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 4400436 ABCHHRAKTKIIST-UHFFFAOYSA-N 455.005 3.889 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6074721 COBPKCBXEQMKIG-MRXNPFEDSA-N 492.026 3.842 0 40 JHAB O=C(C1CCCCC1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1 6529490 DQWMZQZVUDMRAF-UHFFFAOYSA-N 454.962 3.915 0 40 JHAB CCN(CC)c1ccc([C@@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 8438584 LLYCKJVJWFLVCN-PSELDJGJSA-N 475.626 3.971 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc4c(c3)OCO4)cs2)cc1 8850652 HDDPWAZZADDVEB-UHFFFAOYSA-N 484.559 3.742 0 40 JHAB O=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1ccc(C(F)(F)F)cc1 8903255 GYTFBNCKSXQCPF-UHFFFAOYSA-N 450.218 3.807 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc3ccccc32)cc1 9057976 HHBWKFCOBFQHTN-UHFFFAOYSA-N 476.558 3.704 0 40 JHAB Nc1nc(COC(=O)c2ccccc2NC(=O)Cc2ccccc2)nc(Nc2ccccc2)n1 9139759 HWFVXUYYQRPWPE-UHFFFAOYSA-N 454.490 3.736 0 40 JHAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)c1 9155247 HLCZFMXWGYKCAC-UHFFFAOYSA-N 476.562 3.557 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)c2C)cc1 9218964 HOTLQWIUCCUECP-SANMLTNESA-N 457.534 3.520 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1c(C)nn(CC(C)C)c1C 9495013 ISRFFEQVNOFKGQ-UHFFFAOYSA-N 476.643 3.910 0 40 JHAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)[C@@H](c3ccco3)C2)cc1 9589221 VKDLYKVIRHRSSJ-HSZRJFAPSA-N 496.523 3.779 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)cc1C 9596704 FLPKPFCKBXKMFI-XMMPIXPASA-N 481.618 3.942 0 40 JHAB CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9669997 VSTQKGUMZOLNGM-UHFFFAOYSA-N 480.615 3.702 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1 9712820 MHJHZVXYGBKMNW-FQEVSTJZSA-N 458.543 3.983 0 40 JHAB C[C@@H](Nc1ccccc1Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9753562 LUXXAIMJWZCJGN-LJQANCHMSA-N 481.574 3.939 0 40 JHAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Br)ccc2Cl)CC1 9892037 QQFIZRSNQGAMLF-UHFFFAOYSA-N 467.820 3.981 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2ccccc2c1=O 10137260 FHRSQBZTQAQJFN-UHFFFAOYSA-N 454.552 3.512 0 40 JHAB CCOc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 10273787 SBHWCABZIWIOHE-RUZDIDTESA-N 496.972 3.900 0 40 JHAB COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C(=O)NCc4ccco4)cc3)s2)cc1 11797319 PANPRMIJNSCLHI-UHFFFAOYSA-N 463.519 3.830 0 40 JHAB O=C(NCC(=O)N(c1cccc(Cl)c1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12486437 JMFFBUOIVXBMTP-QPPBQGQZSA-N 495.963 3.733 0 40 JHAB CC(C)[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2[nH]1 12628042 OCBHCVNSHSJOSW-HSZRJFAPSA-N 454.596 3.794 0 40 JHAB C[C@H]1Oc2ccccc2N(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 12888192 OYORUZIQNNAJCF-GFCCVEGCSA-N 469.847 3.570 0 40 JHAB CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)nc1C 13086611 ZAUPFMSUBLIRBB-GFCCVEGCSA-N 489.623 3.584 0 40 JHAB O=C(O)CN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 13362493 DAOAOLTZVWUZKQ-QGZVFWFLSA-N 472.950 3.584 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498687 KVHWAHOVFYNDDR-DEOSSOPVSA-N 494.571 3.708 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1 13504171 IXBRMXZZZMLLPS-QHCPKHFHSA-N 468.577 3.886 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507362 AKQDFTYMLMRHMZ-DEOSSOPVSA-N 460.534 3.546 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCC3)ccc2Cl)cc1C 13669012 ZAFXDBXVGIOLCJ-UHFFFAOYSA-N 450.004 3.973 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 13810861 NSOLINBOXUOZHN-DPLHUUCSSA-N 478.476 3.903 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 13882246 JMFPGDXWQQMVIR-KVEMZPMDSA-N 483.638 3.777 0 40 JHAB COc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(F)cc45)C3)sc2c1 13944917 LZYVLFVNMQLVTF-CQSZACIVSA-N 452.511 3.955 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1 14184559 YPIHDJGAVKBOQB-UHFFFAOYSA-N 455.502 3.672 0 40 JHAB CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1 14257324 IBDLEPOEBRYMOF-HWYOBBEWSA-N 462.571 3.587 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 14604346 PYGWIWMAMKAGHN-UHFFFAOYSA-N 479.480 3.816 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(OCc2ccccc2)cc1 14697381 JBLJTRILXQLCPT-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB COc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)Nc1ccc(I)cc1 15896544 ORWHORXPBSQZEC-UHFFFAOYSA-N 486.331 3.839 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=S)NC[C@H]3CCCO3)ccc2N2CCCC2)cc1 16181223 CFOZKCMEBSNGMM-HXUWFJFHSA-N 490.651 3.562 0 40 JHAB O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 16480802 SJEVTHIUFGLTIB-UHFFFAOYSA-N 466.603 3.939 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 19962112 IPPFCPORUYIXQS-JOCHJYFZSA-N 469.501 3.725 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1OC 20005703 FRPJJTQXAUOHFI-RDPSFJRHSA-N 496.629 3.731 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20019598 UOIRSFUGNDZKFS-LSDHHAIUSA-N 469.401 3.782 0 40 JHAB CCS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20062741 UNJBVQBSYFAKRH-UHFFFAOYSA-N 463.603 3.996 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 20108737 AAAUGLPYZZDLGI-UHFFFAOYSA-N 450.988 3.597 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c(C)s3)CC2)c1 20343042 BFBPRDTWWBIFJK-UHFFFAOYSA-N 459.593 3.647 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20454674 SRXINVJJFBLLPU-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB Cc1cc(=O)n2nc(COC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)sc2n1 20961389 XRLUHAGSWXMJIQ-SFHVURJKSA-N 482.949 3.717 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1OC 21787835 VUUPFFUUHFRSIJ-GOSISDBHSA-N 488.537 3.636 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231738 AICFIVAIFRPPGD-UHFFFAOYSA-N 482.558 3.765 0 40 JHAB CC[C@@H]1CCCCN1C(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22912489 WSPGGWRYLVPZLM-QGZVFWFLSA-N 474.955 3.706 0 40 JHAB CC(=O)Nc1cccc(-n2c(SCC(=O)Nc3nnc(-c4ccccc4)o3)nnc2C2CC2)c1 23139541 OOUVCZHOOPAPIO-UHFFFAOYSA-N 475.534 3.884 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NOCc4ccccc4)c3c2)cc1 25037090 FSUPYWOKPRRTDG-UHFFFAOYSA-N 493.541 3.589 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)c1 28617094 GCJUWYQRMNKZIG-LJQANCHMSA-N 498.026 3.821 0 40 JHAB CN(C)c1nc2cc(C(=O)OCC(=O)NCc3ccc(F)cc3)sc2n1-c1ccccc1 31072239 IILJWLJFRQKTHJ-UHFFFAOYSA-N 452.511 3.765 0 40 JHAB Cc1nc2c(C(=O)N3CCC[C@H](C)C3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616433 QJGALCKFJRRNAY-QFBILLFUSA-N 452.580 3.638 0 40 JHAB CCOC(=O)C1=C(COC(=O)Cc2cccc(C(F)(F)F)c2)NC(=O)N[C@@H]1c1ccc(C)o1 32754870 RNWYBDCVKHUSNC-LJQANCHMSA-N 466.412 3.564 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C1=O 32818838 AHSUYORKMKMCJW-HSZRJFAPSA-N 457.486 3.617 0 40 JHAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)NCc4ccccc4)nc23)c1 33262584 YUOMVGLBEHIXAG-UHFFFAOYSA-N 471.542 3.520 0 40 JHAB COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1)c1nccn1C 35283914 HLCLUTXFNPHIOS-JXQFQVJHSA-N 496.633 3.615 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)CC2)c1C 36442614 HTCZPEOHLJJHGI-UHFFFAOYSA-N 474.609 3.903 0 40 JHAB Cc1nn2c(ncc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccccc1 40396309 VXQRPKSYMSOQDI-UHFFFAOYSA-N 476.496 3.717 0 40 JHAB CCCS(=O)(=O)Nc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(F)cc1F 72271981 GMKFIZVVNDJMJX-UHFFFAOYSA-N 474.429 3.816 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Oc1ccccc1 79670349 QHXZEFVOWPTIFC-WOJBJXKFSA-N 493.601 3.543 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1 89638957 QHDLIULCJNEUBE-HNNXBMFYSA-N 456.395 3.635 0 40 JHAB OC1=N[C@@H]2O[C@@H]3[C@H](O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]3O)N2C=C1 95869708 SDNMTUUNLXVQBD-OSXMURCFSA-N 470.525 3.549 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 100664097 OXCMENIPECJHDG-MTMVXOAJSA-N 461.901 3.937 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3OC)n2C)C(C)C)cc1 108144232 KOCNMPAZBBHKMR-OAQYLSRUSA-N 483.594 3.690 0 40 JHAB C[C@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1c(F)c(F)cc(F)c1F 113480170 NAYFUMDMDRRTOG-SRVKXCTJSA-N 485.528 3.869 0 40 JHAB CCOC[C@@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218222309 PZVZUQFLDOZBMM-ZIFCJYIRSA-N 454.411 3.698 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(Br)c3)s2)c1 222998602 VGTNVHLZUZECOZ-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223209525 XVDULDWHJBWHRE-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 223591486 JXRRMPRJWATOCT-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1 223681008 VTYZPXHIPFUINO-SFHVURJKSA-N 462.612 3.733 0 40 JHAB CCCc1ccc(OCCNC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 223789277 DQBZZKKVONANHE-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 224736019 FEHKVLPJENUTCV-QGZVFWFLSA-N 494.373 3.922 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224737338 HIFAWZVZISKBAU-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224791617 GKMJGSFDALCBNT-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225448069 VNKHTCKHBXTKTF-KRWDZBQOSA-N 488.591 3.688 0 40 JHAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1 225556476 OOWPGTUKJUYSSB-SFHVURJKSA-N 488.997 3.758 0 40 JHAB COc1cc(C)c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1C(C)C 225668469 JUTHVDLLCOXCAU-UHFFFAOYSA-N 459.612 3.624 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225739207 QTRZHDJNQGETOK-UHFFFAOYSA-N 456.545 3.929 0 40 JHAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C2)c2cnccc2n1 257313017 UQQDBYFIISJOEI-DEOSSOPVSA-N 498.509 3.937 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260713360 DDNYAZNXDKMCNV-LJQANCHMSA-N 494.057 3.665 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260896488 NFDCNNQDQXOZPC-SFTDATJTSA-N 473.639 3.565 0 40 JHAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)CC1 408605164 MTLYRVMEJZGGOD-UHFFFAOYSA-N 494.997 3.630 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(Br)cc1F 408621532 LMDHNRVTOCGMDR-SECBINFHSA-N 465.728 3.556 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409052859 ITWZSYBRMAUPAO-LMOLPZMTSA-O 493.381 3.782 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)cc1 409063657 ASXHYLCKMGUOMS-JWQCQUIFSA-O 459.545 3.688 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 409365071 XBOXCJSNLCFMDR-GIJQJNRQSA-N 461.879 3.731 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1 409411819 LOVAKNUPZYOAIY-UHFFFAOYSA-N 472.494 3.787 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1 510862174 SYSNKYXYOQBOSI-MRXNPFEDSA-N 497.481 3.855 0 40 JHAB Cc1nc(C(=O)N2CCOC[C@@H](Cc3cccc4cccnc34)C2)cc(C2(C)CCN(C)CC2)n1 585262130 RWFIUGXCIYWGGH-NRFANRHFSA-N 473.621 3.648 0 40 JHAB O=C(NC[C@](O)(c1ccc(Cl)cc1)C(F)(F)F)c1cnc(OCc2ccccc2)cn1 1545272489 HKRHFOGVBWOFGF-FQEVSTJZSA-N 451.832 3.889 0 40 JHAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c1 687565 OLRIQTBBZLZWEX-UHFFFAOYSA-N 454.552 3.999 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 874638 DIYNERXOJYMFBT-UHFFFAOYSA-N 468.598 3.897 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)cc2c1 925875 FYUAQXKBFPKRIJ-UHFFFAOYSA-N 474.565 3.763 0 40 JHAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1C 927075 KFQKYYQPNRNTFL-UHFFFAOYSA-N 474.565 3.818 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c3)CC2=O)cc1 1461447 LSDWGDVBOLDZNJ-DWYHVSQESA-N 488.540 3.745 0 40 JHAB CCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)s1 2618667 BSUVNUWLSRAKTK-UHFFFAOYSA-N 462.984 3.753 0 40 JHAB Nc1nc(SCC(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)n[nH]1 3325226 KZIORQFIDNFNPN-ZDUSSCGKSA-N 495.428 3.577 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1 6501068 HKMPRUQWMYZXHO-NRFANRHFSA-N 480.569 3.511 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c1 8692741 ASODPKQCOZZCHO-XMMPIXPASA-N 484.618 3.990 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(Cl)cc1F 8824809 PBNCDDKZJNNOPZ-VIFPVBQESA-N 483.732 3.635 0 40 JHAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1NC(=O)C1(O)c2ccccc2-c2ccccc21 8921453 VTZYDYHSOIXCNH-PAIGMYNKSA-N 498.538 3.826 0 40 JHAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)cc1 8923654 PIDYIHBMJVRBEG-CQSZACIVSA-N 492.981 3.803 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9011573 VWKQOFRVPGQILU-UHFFFAOYSA-N 468.849 3.533 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1 9129044 WLWOGCMKVQJPGD-UHFFFAOYSA-N 454.479 3.855 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 9221116 AJUTZDNDHQHTND-QFIPXVFZSA-N 487.578 3.714 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1C 9261824 JTPFYAIEYXNLSC-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 9262896 QRFFFFHBKCRVFO-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9264090 UOWKLGPMTGBWSK-OAHLLOKOSA-N 458.613 3.980 0 40 JHAB O=C(COc1ccccc1Cl)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 9291264 XUJYQRARTMLYKX-INIZCTEOSA-N 472.788 3.697 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CSc3nnc(C)n3Cc3ccccc3)cc2)CC1 9339162 XVRAMEUTRVCHKF-UHFFFAOYSA-N 450.612 3.508 0 40 JHAB CCOC(=O)CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(OCC)cc1 9382533 RNMUWAJMBXQNKQ-UHFFFAOYSA-N 479.562 3.586 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)NCc1cccs1)NCc1cccs1 9403420 SIRLVTNYXBXTBH-UHFFFAOYSA-N 460.602 3.691 0 40 JHAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435596 WYWYAHGVLFXABH-UHFFFAOYSA-N 471.598 3.834 0 40 JHAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)c1 9463873 CPPMGHWLBSMYFX-UHFFFAOYSA-N 462.373 3.939 0 40 JHAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9492823 YFGXVUOIKRZMIA-UHFFFAOYSA-N 491.491 3.640 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 9575953 CHECXIBRUSLYMB-NRFANRHFSA-N 473.526 3.692 0 40 JHAB Cc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c1C 9578678 YFUOHAQLKMCLBS-UHFFFAOYSA-N 478.553 3.584 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9715664 GCIOYOXCTZZTMV-UHFFFAOYSA-N 456.495 3.670 0 40 JHAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12 9789718 KIKGELKDKLDSPL-UHFFFAOYSA-N 469.270 3.558 0 40 JHAB COc1ccc(CNC(=O)CCn2c(=O)c3sccc3n(Cc3ccc(Cl)cc3)c2=O)cc1 9971082 XYBJVRRZOPAYTM-UHFFFAOYSA-N 483.977 3.642 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 10445783 IEDQBCHINXRZAZ-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB COc1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cn1 10990008 FFLWBYKEVSHGBF-UHFFFAOYSA-N 465.453 3.840 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c(C)c1 12486151 VSQJUOHHDDFNFP-NVQXNPDNSA-N 489.572 3.696 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 12525840 KSVPTBBCZIXPGA-UHFFFAOYSA-N 453.822 3.963 0 40 JHAB O=C(c1csc(-c2cccs2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12677169 RBEXUIUZBPXIIV-UHFFFAOYSA-N 451.570 3.548 0 40 JHAB COc1ccc(CNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12876954 SIEJYPDWUNHIIJ-CUNXSJBXSA-N 474.561 3.553 0 40 JHAB biogenic COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@H](c1ccccc1OC)N1CCCC1 12975155 SHQSPODCOAIIQV-FCHUYYIVSA-N 485.650 3.509 0 40 JHAB COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1 13027490 UBGGAUJWXXXIKH-UHFFFAOYSA-N 452.555 3.681 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)c1 13164569 WYQBIMCCZQVXRY-INIZCTEOSA-N 458.458 3.514 0 40 JHAB Nc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n1 13597849 TVNFZIKAJSNMKI-NRFANRHFSA-N 455.543 3.975 0 40 JHAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13678114 KQJNXIRMGGDOQW-UHFFFAOYSA-N 471.406 3.860 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(F)cc1)S(C)(=O)=O 13686442 GJNOSONRVAHSKQ-OAQYLSRUSA-N 473.526 3.532 0 40 JHAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N1CCN(CCc2ccncc2)CC1 13692854 CDRMLMSKJSHXSK-UHFFFAOYSA-N 469.541 3.621 0 40 JHAB biogenic CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 14010142 CXYUDENYFZBNOB-ZDLGFXPLSA-N 476.888 3.913 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)[nH]2)c(C(=O)OCC)c1C 14186352 OWEBEZOIQFTZAH-UHFFFAOYSA-N 464.525 3.519 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@H](C)n2c(=O)oc3ccccc32)c1 14212153 AXSWOHHXZQODKL-HNNXBMFYSA-N 467.503 3.604 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CCNC(=O)c3ccccc3)cc2)cc1C 14700229 RXXRANWVZWOSAJ-UHFFFAOYSA-N 466.559 3.854 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(OC)cc1Cl 14940373 HZNDGYLUFDINOZ-CYBMUJFWSA-N 456.923 3.536 0 40 JHAB Fc1cccc(-c2nnn(-c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)n2)c1 15356840 AMBHEIBLKQBBCV-UHFFFAOYSA-N 473.537 3.972 0 40 JHAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCCN3CCOCC3)c3ccc(C)cc3)n2)cc1 15441397 WMYOZSISCPWTSA-HSZRJFAPSA-N 495.649 3.851 0 40 JHAB COc1cc(C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)cc(OC)c1OC 15781240 BIYSYEMQQQUDOE-OAQYLSRUSA-N 477.510 3.698 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCc2cc(O)c(OC)cc2[C@@H]1C 16040453 FDIBRKPSTFBOJU-ZDUSSCGKSA-N 455.486 3.756 0 40 JHAB biogenic O=C(COc1ccccc1C(=O)NCCc1ccccn1)Nc1ccc(Br)cc1 16051076 FEZOQGYWONGKCG-UHFFFAOYSA-N 454.324 3.834 0 40 JHAB C[C@H](NC(=O)NC[C@@H]1CCC[C@H](CNC(=O)N[C@H](C)[C@@H](O)c2ccccc2)C1)[C@@H](O)c1ccccc1 16322579 NDOPSHDTPFIOSL-XFUTVQKMSA-N 496.652 3.635 0 40 JHAB CC(=O)N(c1nc(COC(=O)C[C@@H]2CCS(=O)(=O)C2)cs1)c1c(C)cc(C)cc1Cl 19608204 FESACQXUSLKINS-HNNXBMFYSA-N 471.000 3.966 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 19798669 UEDHZGFECPUAEE-UHFFFAOYSA-N 492.630 3.954 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 20010177 OTNLJWOGZHPJBF-FQEVSTJZSA-N 452.576 3.806 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 20234143 FGUUKQOBBSPSID-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB Cc1cc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)ccc1Br 20237653 TUCFXBVOMDQBIX-UHFFFAOYSA-N 476.190 3.925 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929518 YCXFMVXRYWODOW-MHZLTWQESA-N 484.604 3.646 0 40 JHAB O=C(NC[C@H](c1cccc2ccccc12)N1CCOCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 23107667 PVBSHQCIPMEADM-JOCHJYFZSA-N 487.478 3.867 0 40 JHAB Cc1cc(C)n2ncc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)c2n1 24715972 TUTGTYSFDLUFNC-UHFFFAOYSA-N 493.545 3.561 0 40 JHAB O=C(N[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccccc1)c1ccccc1 27142130 CBLFNRFVBQSVAJ-VWLOTQADSA-N 485.540 3.764 0 40 JHAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 27446983 FSSIGGXDRIRIMZ-UHFFFAOYSA-N 491.009 3.808 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 29977279 YURAEXFAKLFNMV-QFIPXVFZSA-N 491.569 3.598 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC 31174189 VNTFKMLEBXUULT-GOSISDBHSA-N 456.539 3.531 0 40 JHAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCN2CCCC2)CC1 31816089 NJKUOPCCYSTZCG-AREMUKBSSA-N 462.594 3.586 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 31948655 ITCAOQLEYBVCOK-INOOMSPWSA-N 451.551 3.874 0 40 JHAB CSc1ncc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)n1-c1ccccc1 32808583 ZFGSSIFWQFGGEI-UHFFFAOYSA-N 482.631 3.972 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C(C)C)CC1 32946983 MJLOFTQHPHYNBB-CQSZACIVSA-N 466.003 3.913 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 33698955 GUJNNERTZUBFLQ-UBXANZILSA-N 468.600 3.647 0 40 JHAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1 35078260 LUHWQAIYJKJTIB-UHFFFAOYSA-N 494.802 3.892 0 40 JHAB Cc1nc2c(C(=O)NCc3ccccc3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 35683005 AKKFWAQCPCXUSQ-HXUWFJFHSA-N 460.559 3.696 0 40 JHAB Cc1ccccc1[C@H](OC[C@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1 39985728 LTDGYRPUHUTKJW-LFGPKHSOSA-N 488.540 3.658 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1c(C)cccc1C 41089552 UBODJTJKHCUHEK-UHFFFAOYSA-N 491.500 3.596 0 40 JHAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCCC(C)C)n2)c1 41104861 OYISQGLYLLBGAU-GOSISDBHSA-N 470.595 3.551 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(C(=O)N2CCC[C@@H](C)C2)CC1 48375196 OIQSPPCDRVGGAS-NTKDMRAZSA-N 496.677 3.583 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4cccc(C)c4)no3)c2=O)c1 48986279 VYVUXWAJQCZRDI-UHFFFAOYSA-N 460.515 3.688 0 40 JHAB CCN(C(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21)c1cccc(C)c1 67205397 VZZYIVYATQMPJX-UHFFFAOYSA-N 463.559 3.643 0 40 JHAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1OC 67261324 BNMCQMLHILUVEH-UHFFFAOYSA-N 475.530 3.740 0 40 JHAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccc5)CC4)ccn3n2)cc1C 67262266 REESLOQLHCYJCP-UHFFFAOYSA-N 455.562 3.519 0 40 JHAB C[C@@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 71333184 NAIVWQBYAFHMIL-HXUWFJFHSA-N 459.550 3.519 0 40 JHAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1)c1ccnc(Cl)c1 72321427 XFQPUUNBXAWKID-NFBKMPQASA-N 469.900 3.587 0 40 JHAB biogenic,in-vitro COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1 223394540 GFGHXOFVSYHQLX-UUOWRZLLSA-N 466.559 3.837 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223586500 WYNIXONYODAZRB-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223679729 GDNBWHLHYARFGV-UHFFFAOYSA-N 469.003 3.607 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224152595 WNMJBWYTYDKRLG-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CC[C@@H](Oc1ccccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399247 LMDMPZNLAUUNSV-JOCHJYFZSA-N 460.596 3.522 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1 224670093 XXBHWYUAQVOHEO-OAHLLOKOSA-N 498.336 3.751 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225091024 OTZDDZAFRDTIRT-GVAUOCQISA-N 493.648 3.892 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1OCC 225346234 HMVADGVGGGNPBG-MRXNPFEDSA-N 466.625 3.704 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 226053475 WXECZMYWOWTBAV-UHFFFAOYSA-N 498.605 3.894 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 226402875 BVACNIVVTQYJHI-DHCLMLCHSA-N 482.536 3.511 0 40 JHAB COc1ccc(CCn2cc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc3c2=O)cc1 257199302 YRNLWMFJNRSEDT-FCHUYYIVSA-N 495.579 3.674 0 40 JHAB Cc1ccc(C2(C(=O)N3CC[C@@]4(CN(Cc5ccc(F)cc5)C(=O)O4)C3)CCOCC2)cc1 257242235 IBPNRVCNMCRESX-VWLOTQADSA-N 452.526 3.806 0 40 JHAB O=C(CCc1ccccc1)N1C[C@@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@@H]2C1 257253092 JXNNTVYPAFCVRI-WIOPSUGQSA-N 455.562 3.625 0 40 JHAB OCCCOc1ccc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 257266803 MEOPMJQNHWSTET-QHCPKHFHSA-N 462.590 3.801 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1 257300282 RTSKGOTVUFMBLM-SANMLTNESA-N 486.634 3.948 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261015649 HNBHGZWDSFUOCY-MOPGFXCFSA-N 494.057 3.601 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)cc1 408585745 IYOLCTSIYXVKJK-UHFFFAOYSA-N 458.511 3.916 0 40 JHAB 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(F)cc1 408640919 BPXUORRUHJFGCD-PWCQDKJGSA-N 478.907 3.772 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Br)cc1 408671924 YKOHAHJSMCCNLI-BMHXQBNDSA-N 497.345 3.780 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)cc1 409360148 LRDIYPNYKKCATC-UHFFFAOYSA-N 460.556 3.905 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccco3)cc2)cc1OC 409410592 YDBCZOBNVLDYIR-UHFFFAOYSA-N 490.603 3.785 0 40 JHAB CCN1CCN(c2ncc(C(=O)c3cc4cc5c(cc4oc3=O)N(C)C(C)(C)C=C5C)c(C)n2)CC1 575473018 YBBGTTHVDVPVKZ-UHFFFAOYSA-N 487.604 3.896 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCn4nc(C)cc4C)c3)C2)cc1 585274161 WWKOIBOCGJOCLW-HHHXNRCGSA-N 465.594 3.530 0 40 JHAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4cccc(NC(=O)c5ccco5)c4)CC3)cc2NC1=O 589502537 GGBVZDANMLLEEB-INIZCTEOSA-N 487.512 3.986 0 40 JHAB O=S1(=O)CC[C@H](N(Cc2cccc(F)c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1 1076322504 MOYXFWROPDCCBK-QFIPXVFZSA-N 459.564 3.871 0 40 JHAB COc1ccc(NC(=O)CCn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1C(N)=O 1080794 DKIVCYFKNHGCDG-UHFFFAOYSA-N 476.920 3.853 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 1268459 QKQAYRAOYZTTNE-UHFFFAOYSA-N 480.615 3.846 0 40 JHAB CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O 2658026 DIQGELAMJZLMOB-UHFFFAOYSA-N 483.575 3.706 0 40 JHAB COC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3OC)ccc2Cl)o1 2662871 CPUVBTCXQXJZGD-UHFFFAOYSA-N 493.921 3.910 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(SC)cc1 2681228 WJMBHQNXQYCGLZ-JKALPCAWSA-N 471.003 3.784 0 40 JHAB Cc1sc2nc(SCn3nnc4ccccc4c3=O)n(Cc3ccccc3)c(=O)c2c1C 3367561 VHXCWMLOHHRDMQ-UHFFFAOYSA-N 461.572 3.978 0 40 JHAB COc1ccc2c(C)cc3nnc(SCC(=O)NCC(=O)Nc4cccc(C)c4C)n3c2c1 3449345 FITNMAOFFSAJHI-UHFFFAOYSA-N 463.563 3.663 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1 6546239 LVPCQESBABKAFO-HSZRJFAPSA-N 493.637 3.758 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC)c1ccccc1 6878247 KNYJGUGUZNCXSC-UHFFFAOYSA-N 484.578 3.574 0 40 JHAB COc1cccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](O)C(=O)O)c1OC 8700657 GQWYOARANXRHLN-DHIUTWEWSA-N 463.486 3.729 0 40 JHAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 8723870 MFMIDQTZSRYCQT-UHFFFAOYSA-N 463.481 3.643 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)cc2)C1 8777789 DREYYZCBHJOIFL-AUSIDOKSSA-N 495.601 3.680 0 40 JHAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 9002295 FHNPTCCULKPYLX-UHFFFAOYSA-N 451.522 3.905 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)ccc1Br 9011519 ZOUPEHCAHDDUAU-UHFFFAOYSA-N 497.301 3.942 0 40 JHAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2OCc2cccc(Br)c2)cc1 9124855 UAVNDCUMTABZMO-UHFFFAOYSA-N 483.318 3.923 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 9209620 RYUSUEMTAGGEHC-QVKFZJNVSA-N 451.475 3.543 0 40 JHAB COc1ccc([C@H]2N(C(=O)CSc3ccccn3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 9291088 CYJQJLNZXUGZKZ-DEOSSOPVSA-N 483.615 3.723 0 40 JHAB COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccc(Cl)cc3)[C@@H]4C2=O)cc1 9435803 UPBXAQFPCNVUHZ-UFFRIOGCSA-N 452.938 3.508 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1C 9526073 QJEBCLHIVVTAAL-UHFFFAOYSA-N 484.574 3.794 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC(C(=O)N2CCCCCC2)CC1 9579126 AAUOGWUBBDPWTF-UHFFFAOYSA-N 495.645 3.693 0 40 JHAB Cc1ccc(-n2c(SCc3nc(N)nc(N)n3)nc3sc4c(c3c2=O)CCCC4)cc1Cl 9587946 HHADNDKPXLUSSL-UHFFFAOYSA-N 486.026 3.930 0 40 JHAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)o2)cc1 9634701 FNPWFUUEHOHLHF-UHFFFAOYSA-N 484.578 3.792 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 9668640 BCMILQBCROBTSM-UHFFFAOYSA-N 454.548 3.542 0 40 JHAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc(OCC)c1OCC 9707676 HSSBQHVRJFQTPR-UHFFFAOYSA-N 475.523 3.589 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 9757881 COGVXLKLXVNFKY-JOCHJYFZSA-N 475.998 3.710 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCc1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C2=O 9864079 QNVYMARXQFIQCB-XRHLQHRESA-N 489.551 3.795 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)c2ccccc2)cc1 9874846 PHXLXBUZTOUJOT-OZXSUGGESA-N 479.483 3.646 0 40 JHAB O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 9953413 BMBYWGMQLHIIEH-UHFFFAOYSA-N 478.523 3.589 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCc3ccccc3)Oc3ccccc32)cc1 10110305 JIKFHUKRWVOWPQ-DEOSSOPVSA-N 450.560 3.700 0 40 JHAB C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10215525 WWRHIXKWAAENOA-AWEZNQCLSA-N 475.339 3.822 0 40 JHAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 10512468 LUFXGRHDNFFRMH-UHFFFAOYSA-N 485.937 3.842 0 40 JHAB COCCCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 11055018 HRYWEQRPJKWQAI-UHFFFAOYSA-N 461.367 3.668 0 40 JHAB CCc1cc2c(COC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc(=O)oc2cc1O 11472253 ZCHBIXUDMKZTHO-UHFFFAOYSA-N 499.585 3.912 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CCOC)s1 12467648 NWEAANVVCOVCCF-UHFFFAOYSA-N 470.580 3.595 0 40 JHAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccccc2[nH]1 12506789 DUGPUTWNMGLJRW-LJQANCHMSA-N 460.625 3.929 0 40 JHAB COc1ccccc1N(Cc1nc(N)nc(Nc2ccc(C)cc2)n1)S(=O)(=O)c1cccs1 12563245 WJHOLDZZCVBXTQ-UHFFFAOYSA-N 482.591 3.971 0 40 JHAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)N1N=C(c2cccs2)C[C@H]1c1ccco1 12812600 XCKBXMCCXDMRFH-FQEVSTJZSA-N 484.603 3.915 0 40 JHAB O=C(COc1ccc(F)c(Cl)c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12817382 XSJZRGJFGYCSFZ-UHFFFAOYSA-N 452.935 3.622 0 40 JHAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 12856247 QOUUFGASAVAHOK-UHFFFAOYSA-N 458.971 3.624 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)cc1 13031886 NSGALVVTIYVQSK-QGZVFWFLSA-N 450.004 3.799 0 40 JHAB CC(C)Cc1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 13040296 XTZXKEJRGXCIRQ-LJQANCHMSA-N 478.058 3.722 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)N3CCN(c4ccccn4)CC3)n2Cc2ccco2)c1 13121554 GEYZTJDKCFJLES-UHFFFAOYSA-N 474.590 3.731 0 40 JHAB C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1 13127501 VUCQQBPRQUFQIX-JKSUJKDBSA-N 473.576 3.958 0 40 JHAB COCCNC(=O)c1c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 13164887 SUPBGQSYGHHCKB-LJQANCHMSA-N 499.633 3.550 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507360 AKQDFTYMLMRHMZ-XMMPIXPASA-N 460.534 3.546 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 13580887 VMIHCAABKUUPDQ-GOSISDBHSA-N 492.569 3.831 0 40 JHAB CSCC[C@@H](C(=O)N1CCc2cc3c(cc2[C@@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O 13592434 VWXCMGOJTFJTKZ-KKSFZXQISA-N 480.586 3.712 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 13802020 YFKMXANDSJDYKY-UBXANZILSA-N 452.601 3.983 0 40 JHAB CC(C)(C)c1nc(N2CCN(CCCSc3nccc(O)n3)CC2)cc(C(F)(F)F)n1 13913223 KXVAICSRMHXLJN-UHFFFAOYSA-N 456.538 3.593 0 40 JHAB in-vitro CC(C)n1ncc2c(C(=O)O[C@H](C)C(=O)Nc3ncnc4nc[nH]c34)cc(-c3cccs3)nc21 14246813 PNNNMFWNPJDPKO-GFCCVEGCSA-N 476.522 3.591 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccccc1F 14271616 QTXHYIUMRFBYQR-UHFFFAOYSA-N 462.550 3.915 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCc1ccc(Cl)cc1 14356598 FHKCOOPYTHLCET-SFHVURJKSA-N 469.390 3.705 0 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Cc1ccc2nc(CSc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)cc(=O)n2c1 24835144 BEGCRQCOKPXSOY-UHFFFAOYSA-N 467.620 3.749 0 40 JHAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)c1=O 32739555 PWBDNGKOZMWRTR-UHFFFAOYSA-N 491.592 3.732 0 40 JHAB O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)CCn2c(S)nnc2-c2cccs2)CC1 32928183 KPMAXJKEQKZBFP-UHFFFAOYSA-N 474.587 3.637 0 40 JHAB CCN(CCc1ccncc1)C(=O)c1cc(-c2ccc(C)c(C)c2)n([C@@H]2CCS(=O)(=O)C2)n1 33325719 GJPIDUKPGBJYBR-JOCHJYFZSA-N 466.607 3.626 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1 35429530 OCYIGGWFGXQYHQ-UHFFFAOYSA-N 451.504 3.914 0 40 JHAB O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 35509676 KOYIOEDGALNATR-UHFFFAOYSA-N 480.981 3.821 0 40 JHAB CC(C)OCCCNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421223 JQZBIYOAZQRIPP-SFHVURJKSA-N 454.596 3.799 0 40 JHAB C[C@@H](COCC(F)(F)F)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 58023132 WBJBRWHBYFWLFX-ZDUSSCGKSA-N 456.914 3.602 0 40 JHAB 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CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Cl 3360462 JVLZSXCITOEGGR-UHFFFAOYSA-N 451.976 3.506 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1 12783837 OGVPRHDCVMXZKO-HXUWFJFHSA-N 473.558 3.910 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc(-c2ccccc2F)n[nH]1 3495643 UNQLWKGWZJUREV-UHFFFAOYSA-N 467.448 3.819 0 40 JHAB CCCOc1ccc([C@@H](C)NC(=O)c2ccc(CCNS(C)(=O)=O)cc2)cc1OCCC 12905967 VEKBKYKUBJRKTA-GOSISDBHSA-N 462.612 3.847 0 40 JHAB CC(C)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12942093 KIRABJMGIZJEKV-UHFFFAOYSA-N 454.951 3.514 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCC2=CCCCC2)cc1 13117436 JOSBYPLOUTWVTD-FQEVSTJZSA-N 454.596 3.729 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 13138917 XLTIEEXEARRRBX-UHFFFAOYSA-N 450.472 3.855 0 40 JHAB CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(-n3cncn3)cc2)sc(C)c1C 24829362 JBWOQGRTGWRHKW-LJQANCHMSA-N 496.618 3.554 0 40 JHAB CC(=O)Oc1ccc2c(C)c(CC(=O)N[C@H]3CCCc4ccccc43)c(=O)oc2c1OC(C)=O 13609778 SJGUTVFKEGYLJI-NRFANRHFSA-N 463.486 3.688 0 40 JHAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2C(=O)c1cc2nccc(-c3c(C)nn(C)c3C)n2n1 13644635 CXZGHYMSMJNJCL-SJKOYZFVSA-N 472.475 3.794 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2F)n1 6146133 ABKSYNKUTDODBN-UHFFFAOYSA-N 481.502 3.580 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 13944957 KYLODENJRVFWSP-QGZVFWFLSA-N 464.541 3.865 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)C2=O)c1 14184255 CXLDCJJEICOTJW-DHLKQENFSA-N 463.559 3.738 0 40 JHAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccncc5)c(=O)n42)c2ccccc2CC3)cc1OC 8842972 BHNVZXSGQCVSHT-KMBIYUNPSA-N 481.577 3.731 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1OC 67208058 FBTVRIRGAQZSQP-UHFFFAOYSA-N 487.560 3.567 0 40 JHAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4Cl)CC3)nc2N)cc1Cl 67336106 SQNQUZCXLCIHKS-UHFFFAOYSA-N 494.404 3.534 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1 408811127 LWNHMADHGVTFCC-FCKOQQNDSA-N 471.582 3.598 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 8878301 IUFXPBVRSZEFGW-NZQKXSOJSA-N 456.539 3.869 0 40 JHAB biogenic Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@H](c1ccccc1O)OCC3 8990883 QVTBJZFZEPQONN-NRFANRHFSA-N 472.328 3.838 0 40 JHAB COCCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 8987769 RQBORZXUKGRKTC-OAHLLOKOSA-N 488.997 3.986 0 40 JHAB CC(=O)Oc1ccc2c(C)c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)oc2c1C 8993515 LIQSHVUGGCLFTE-UHFFFAOYSA-N 468.937 3.880 0 40 JHAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 9124746 ILRHGSBSZPQGMB-HXUWFJFHSA-N 458.562 3.995 0 40 JHAB COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccncc3)c3cc(Br)ccc32)cc1OC 9129272 JOBCQQBMTHXPBN-DEOSSOPVSA-N 497.345 3.869 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1 9231915 ZTXCCQGAKIZGMR-NRFANRHFSA-N 457.530 3.682 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cn1)c1ccccc1Br 9461210 VPQUKVRZRJUIPS-UHFFFAOYSA-N 462.110 3.576 0 40 JHAB COc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc(=O)oc2c1 89467117 REWGYOQBDCSTKA-UHFFFAOYSA-N 483.373 3.615 0 40 JHAB COc1ccc([C@H](NC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c2ccccc2)cc1 9633579 ITXUTRHVDSNFQS-BJKOFHAPSA-N 477.586 3.664 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9662862 RKFFUCFSLKBROM-SFHVURJKSA-N 473.620 3.552 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 9741462 AHAJAJDWKKUFOO-IBGZPJMESA-N 450.564 3.594 0 40 JHAB Cc1c[nH]c(=O)n1-c1cccc(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)c1 72276963 HSVBOIBFIISVTM-FBCSTPJJSA-N 450.583 3.770 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2c(OC)cccc2OC)cc1OC 408567216 QHDIULUKSXGVOP-UHFFFAOYSA-N 464.518 3.946 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccccc1OCC 408739513 XFHRIHDBNGDNEN-QVYWZQMESA-N 474.582 3.862 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409056504 GTUMSEOJMOUKFT-UHFFFAOYSA-N 481.622 3.958 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1 409061643 YXILEZUITDJLDZ-IZZNHLLZSA-O 473.572 3.996 0 40 JHAB COc1ccc(C(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1 33656450 CQWVAXKKUWNHHK-FMIVXFBMSA-N 456.955 3.782 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 408971901 LQDPCYWSZBIZHF-NRFANRHFSA-N 465.531 3.754 0 40 JHAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 35535506 PUSBRGIEWYJAKU-AYOQOUSVSA-N 459.992 3.508 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CC3)cc2)cc1 504619900 IGFVFBJHCDCWIS-OALUTQOASA-N 499.633 3.890 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3C)C(=O)[C@@H]2C1 408639308 FOTKHILWBQNMOC-AKIFATBCSA-N 472.541 3.795 0 40 JHAB CN1CCN(C(=O)c2nn3c(c2Br)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)CC1 38177091 WATDLIQOTMANPR-KBPBESRZSA-N 472.309 3.694 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 38756738 PAKGMXNJGIQPGN-UHFFFAOYSA-N 450.988 3.549 0 40 JHAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 34847213 WTFCNMZYSUCAJN-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB O=C1C[C@@]2(CSc3[nH]c(=O)sc3[C@@H]2c2ccccc2O)C(=O)N1c1ccc(Cl)cc1 32594676 AZWGCKMXUDKCTL-KKSFZXQISA-N 458.948 3.983 0 40 JHAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1 223420378 NZSDELFPMALMJJ-QHCPKHFHSA-N 458.002 3.514 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)cc1 139067613 BZLOWDNJKHWWOS-UHFFFAOYSA-N 475.563 3.606 0 40 JHAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224624276 JHJWPGZUTNMSQO-QHCPKHFHSA-N 487.666 3.562 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223508873 OIRMXEKTSQPVLR-UHFFFAOYSA-N 456.539 3.697 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223677987 HIHFBUSMKQNCBH-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223153432 NWPQEMCKMOCRJG-JWQCQUIFSA-N 477.634 3.576 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225551835 NCPIGBVKICQWFB-IBGZPJMESA-N 494.057 3.683 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12 87705935 QVZRUPJSPOMTTR-NZQKXSOJSA-N 476.581 3.942 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(C)cc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089822 UGNOJYPMNNZFKU-UHFFFAOYSA-N 461.522 3.685 0 40 JHAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c1I 223213545 VCWZTFYHHMFWOI-MSOLQXFVSA-N 483.423 3.555 0 40 JHAB COC(=O)c1cn(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c2ccccc12 222593017 LZUWLZMIJCJMCO-UHFFFAOYSA-N 478.526 3.950 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222689319 UROXIDGIHOOZGJ-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 223676658 LFEXDWMHOWFUJW-MRXNPFEDSA-N 480.346 3.532 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224941423 KHBOCWRPFIFAED-JOCHJYFZSA-N 490.622 3.916 0 40 JHAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)nc2c1 195541565 GOGMWAGXUUDVGR-GQNMWPQZSA-N 451.614 3.501 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N2c3c(cccc31)[C@H](C)CC2(C)C 95474117 ZODYCVNOWUEIQC-XELLLNAOSA-N 468.521 3.757 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230328 PJMDWFBVLPZOAQ-TZKYFUQOSA-N 462.546 3.750 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)cc1NCc1ccncc1 257246806 IVXHZWSJCIKZRW-MHZLTWQESA-N 457.578 3.659 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3ccccc3)C2)CC1 257293332 QPAZHVDSZCYWOK-SANMLTNESA-N 470.013 3.806 0 40 JHAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccnc(N3CCOCC3)c2)C1 257300342 RTXYORUYBCODOY-NRFANRHFSA-N 459.550 3.829 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260936523 YUUCLKXWMVVVEH-LJQANCHMSA-N 494.057 3.604 0 40 JHAB O=C(c1cncc(C(=O)N2CCO[C@H](c3cccc(F)c3)C2)c1)N1CCO[C@H](c2cccc(F)c2)C1 589700312 VKBIMNQJLNASRO-DQEYMECFSA-N 493.510 3.787 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cnn(-c2ccc(F)cc2)c1C 642000640 HIXQGHAABLMVQJ-UHFFFAOYSA-N 472.542 3.755 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1 12479516 UVMCAPAVGODNNL-QFIPXVFZSA-N 493.633 3.991 0 40 JHAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1 12484081 UNFVLGUNXCTLTQ-UHFFFAOYSA-N 452.642 3.545 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)c(C)c1 12742016 PEYKRDGXAOAECQ-UHFFFAOYSA-N 471.554 3.563 0 40 JHAB COC[C@H](C)N1C(=S)N[C@H](c2cccc(Cl)c2Cl)[C@@H](C(=O)Nc2cc(C)on2)[C@@]1(C)O 12774355 WFKYZANNOSUZRH-WWCOTACKSA-N 487.409 3.519 0 40 JHAB O=C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 13006137 CYVJQASQAQPTGK-UHFFFAOYSA-N 480.430 3.957 0 40 JHAB COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)c1 13031322 XRMLMPDHOKJRDG-AREMUKBSSA-N 489.576 3.965 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 13508145 NMFAIDBWMMWGMI-RUZDIDTESA-N 490.560 3.636 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 15014104 FEQCXMCDNGNJFQ-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB CCCN1C(=O)[C@@H](Cc2nc3ccccc3c(=O)n2CCCO)c2cc(Br)ccc21 15670808 JEGSNOLOGHOPFC-SFHVURJKSA-N 470.367 3.624 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 16644200 RWZPJHHOWFDRLD-UHFFFAOYSA-N 453.520 3.697 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nc(-c3ccccc3OC)n(-n3cccc3)c2=S)c1 16807106 QWGCXNGFZIZLSE-UHFFFAOYSA-N 465.535 3.858 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1S(=O)(=O)NC1CCCC1 17118699 ZWJYXJMAYMNQRK-UHFFFAOYSA-N 478.014 3.532 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)CC2)cc1 18212463 TYVPBCCDDPYIMR-GOSISDBHSA-N 456.608 3.852 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cc2c(C)noc2C)Cc2ccccc21 643581273 ILYYQFSBBCCJSA-UHFFFAOYSA-N 489.620 3.907 0 40 JHAB COc1ccccc1/C=C/C(=O)NCCN1C(=O)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 35343258 XFAYXSAZRRNZKE-DBDCYOSVSA-N 498.557 3.587 0 40 JHAB COc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cc5c(cc4nc3Cl)OCO5)C2)cc1 4171896 GXNXKWKPFNKWPV-GOSISDBHSA-N 459.911 3.736 0 40 JHAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 8599856 UAQCKWSZJIRLQM-UHFFFAOYSA-N 456.454 3.609 0 40 JHAB COc1ccc(-c2nn(CC(=O)N3CCCc4ccccc43)c(=O)c3nc(C)sc23)cc1OC 8955601 KFKVZTACNDTDSL-UHFFFAOYSA-N 476.558 3.825 0 40 JHAB O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)Nc1ccc2c(c1)OCCO2 9518602 KPCNHBVYQZTUAT-UHFFFAOYSA-N 494.451 3.520 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5cccc6ccccc56)CC4)ncnc32)cc1 9851521 SLOMRILNDQUXSA-UHFFFAOYSA-N 493.571 3.654 0 40 JHAB O=C(c1ccnc(C(F)(F)F)c1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 2055781433 DLWAPLNIHBRRMS-PXDATVDWSA-N 496.489 3.533 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c1CCC2 21715941 SRGVMOKXJCFZNU-UHFFFAOYSA-N 481.599 3.600 0 40 JHAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 45970704 PHDDYMOSKAGAJP-UHFFFAOYSA-N 489.932 3.717 0 40 JHAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 687510 POYJGSRNGOAEQN-UHFFFAOYSA-N 494.360 3.511 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2cc(C)ccc2C)c(Br)c(OC)c1OC 952111 HZXFNLIZGINQCF-UHFFFAOYSA-N 452.301 3.887 0 40 JHAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N32)ccc1OC(C)C 2111784 HXNLIXSCBNHMLQ-HFZDXXHNSA-N 459.546 3.811 0 40 JHAB biogenic CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCC2)c1 2640516 RVUYOJXKJKOZPF-UHFFFAOYSA-N 468.934 3.520 0 40 JHAB CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 2644290 KZPCDUZZMYDMHE-DTQAZKPQSA-N 490.581 3.653 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1 2723472 ARFCZYBMMZZYSG-UHFFFAOYSA-N 458.540 3.808 0 40 JHAB aggregator Cc1ccc(NC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)c(S(=O)(=O)N2CCCCC2)c1 3240465 MBORGFNXMFEUGW-UHFFFAOYSA-N 486.377 3.667 0 40 JHAB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc1 3265805 VGBDEQYLPDWBGU-UHFFFAOYSA-N 452.292 3.933 0 40 JHAB Cc1ccc(C)c(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2Cl)c1 3341226 MTRQKVQZFSGWQP-MRXNPFEDSA-N 491.038 3.600 0 40 JHAB C[C@@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ncc(Cl)cc1Cl 3358535 CABZPAJHFGTNFJ-LLVKDONJSA-N 453.278 3.693 0 40 JHAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc2c(c1)CCC2 3406013 CQGXQCCXUDPHHI-UHFFFAOYSA-N 459.933 3.992 0 40 JHAB O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 3422289 BMJZRIPDWVXZBI-ZZXKWVIFSA-N 464.918 3.967 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1 3446314 JUCCSBIDSLRDCI-UHFFFAOYSA-N 482.558 3.712 0 40 JHAB COC(=O)c1ccc(CSc2nnc3n(Cc4ccccc4OC)c(=O)c4ccccc4n23)o1 3473441 WMXKAMUZZNSRQA-UHFFFAOYSA-N 476.514 3.773 0 40 JHAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N[C@@H]1CCCc2ccccc21 3599314 UOQWHYJYSXSJSE-YWEHKCAJSA-N 453.542 3.870 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1 4092759 CDHHSVARLPVKDN-RUZDIDTESA-N 475.549 3.930 0 40 JHAB COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nc(C)cs2)cc1 6530871 RHXSYSYYLVFIIP-UHFFFAOYSA-N 454.581 3.701 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1 8708542 GTJNILOBESLPRH-UHFFFAOYSA-N 499.040 3.706 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 8755540 SWNSKZKSRILJMR-RDGATRHJSA-N 463.534 3.876 0 40 JHAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2ccccc2)n1 8900072 HOKNHORROVPJEH-UHFFFAOYSA-N 454.511 3.951 0 40 JHAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1C 8927435 DEUFMOASJFJUKB-OAHLLOKOSA-N 463.317 3.530 0 40 JHAB CCC(=O)Nc1ccc2c(c1)C[C@]1(C(=O)NC(=O)N(Cc3ccccc3)C1=O)[C@@H]1CCCCCN21 8974478 QOSRNCDSMMMUJZ-WXVAWEFUSA-N 474.561 3.605 0 40 JHAB COc1cccc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 9087902 DBAZQUIOCDYQRG-UHFFFAOYSA-N 470.316 3.658 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1c(-c2ccccc2)nc2ccccn12 9115170 DTGIDLUCNGUHNY-OAQYLSRUSA-N 463.607 3.806 0 40 JHAB CSCC[C@H](C(=O)N1CCc2cc3c(cc2[C@@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O 9130524 VWXCMGOJTFJTKZ-HRAATJIYSA-N 480.586 3.712 0 40 JHAB C[C@@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc2c(c1)OCCO2 9182437 NNQASCKCIZGQJA-NVXWUHKLSA-N 472.925 3.534 0 40 JHAB CCCCn1c(CN2CCC[C@@H]2c2ccc(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21 9201029 DRECZTONBBAMNM-OAQYLSRUSA-N 472.611 3.838 0 40 JHAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Br)cc4)n3N)[nH]n2)cc1 9487978 XWXACCAOHQGJNK-UHFFFAOYSA-N 484.383 3.851 0 40 JHAB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)c1 9511919 XQWVYPXNRHDKHN-AWEZNQCLSA-N 475.544 3.994 0 40 JHAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9516894 CCIKTYJNFGFWHU-MRDQGFSESA-N 492.601 3.868 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1 9660702 RLCPUONYGHQDIY-UHFFFAOYSA-N 455.301 3.552 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N3c4ccccc4C[C@@H]3C)cc2C1=O 9666232 FXHJPYZIOYRJSC-KRWDZBQOSA-N 454.482 3.930 0 40 JHAB Nc1nc(COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)nc(Nc2ccccc2)n1 9669788 ONTRLCSQLAGMOK-UHFFFAOYSA-N 483.484 3.557 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1C 9761605 HOSYEJKPVWJLDY-UHFFFAOYSA-N 476.938 3.756 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 9839712 WDJZHUZFZFHGTL-QHCPKHFHSA-N 478.570 3.862 0 40 JHAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C(C)C)ccc3OCC)n2)cc1 9844830 CGYRNRRATWSHBR-UHFFFAOYSA-N 485.606 3.810 0 40 JHAB CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1ccco1 9884368 OXCIKLZMUPFVPO-HXUWFJFHSA-N 479.961 3.930 0 40 JHAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NCc1ccccc1S(=O)(=O)N(C)C 9899434 IQLRWDPVGRLFJL-UHFFFAOYSA-N 488.407 4.000 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2c(C)cc(C)c(S(=O)(=O)NCc3cccnc3)c2C)cc1 10274586 OYCNIUNUBOMZLK-UHFFFAOYSA-N 473.620 3.619 0 40 JHAB O=C(NC1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1)c1ccccc1 10778953 XDOHRZGJYFCLQS-HXUWFJFHSA-N 453.970 3.613 0 40 JHAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)ccc2c1 11123479 WKPJCMAVTHFWPT-UHFFFAOYSA-N 474.529 3.844 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 12371597 IFJOEEYQNQPPHO-UHFFFAOYSA-N 467.525 3.847 0 40 JHAB biogenic,in-vitro COc1ccccc1CNC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(C)cc3)no2)c1=O 12414982 MAQHBRFQIGYUGL-UHFFFAOYSA-N 458.518 3.816 0 40 JHAB Cc1cc(NC(=O)COc2ccc(C(C)C)cc2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444287 AQXSIBBFDGMAEA-UHFFFAOYSA-N 483.532 3.744 0 40 JHAB COc1cccc(CN(C)C(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1 12593899 GPPJLOOYXPHCMN-UHFFFAOYSA-N 499.596 3.852 0 40 JHAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12600839 ZJIOYVLMSBJFAF-YYWHXJBOSA-N 451.585 3.632 0 40 JHAB O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12880741 INLDJNDIJGEXFN-VXGBXAGGSA-N 489.343 3.865 0 40 JHAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12885816 BMQRFELNQWTNMT-UHFFFAOYSA-N 456.395 3.642 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=S)N[C@H]1c1ccc(OC)c(O)c1 13063245 MFLZTLSRFKSIKL-QFIPXVFZSA-N 456.564 3.917 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 13068476 RLVFPQKOJBSBQC-FQEVSTJZSA-N 460.983 3.862 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)NCC(C)C)c(Cl)cc1Cl 13141897 MAJVXPSGMKFNOX-UHFFFAOYSA-N 489.377 3.732 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13395276 SPKQGPARKHEPRZ-QGZVFWFLSA-N 453.549 3.667 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13498558 HNSBXSFGEHBKLD-HSZRJFAPSA-N 466.586 3.528 0 40 JHAB Fc1ccccc1N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 13504403 XWBXNKLPFLMSGX-SIKLNZKXSA-N 456.953 3.556 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1ccccc1 14242961 PMFKITSBJPLVLZ-IFXJQAMLSA-N 461.540 3.658 0 40 JHAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 14369877 LGWOOLWZAUICEN-IBGZPJMESA-N 466.559 3.839 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)nnn2CC 15969163 OHHDSYJUVXUIEU-UHFFFAOYSA-N 484.626 3.724 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCC(=O)c1ccc2ccccc2c1 16545767 ABIIEDKPYRDRHH-UHFFFAOYSA-N 452.315 3.851 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nc(-c3cccc(OC)c3)n(-n3cccc3)c2=S)cc1 16778083 ICUXJWFTJUGWAI-UHFFFAOYSA-N 463.519 3.628 0 40 JHAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O 16835240 QPYVLUKGDYYSMN-GFCCVEGCSA-N 471.970 3.995 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)cc1 17011862 WUSQTNCHCKXSBK-UHFFFAOYSA-N 489.923 3.989 0 40 JHAB O=C(Nc1sc2c(c1C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1)CCC2)c1ccco1 17719173 FISRTEIBGFPBEN-NRFANRHFSA-N 480.542 3.839 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)C1 18111039 CWWSMMSUKKQPAR-KRWDZBQOSA-N 482.071 3.780 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)c1 19551230 IXMKNOXPOPEECO-SANMLTNESA-N 476.625 3.778 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1OC 20023109 DOVXIKBBMBDPSL-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 22908133 VPKOPSGLUMRPMT-NRFANRHFSA-N 453.995 3.934 0 40 JHAB C[C@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 24925705 RZTBLTPGAFBUGV-OAHLLOKOSA-N 462.443 3.527 0 40 JHAB C[C@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 30595732 APRAKBMYFDZJDO-MRXNPFEDSA-N 481.540 3.528 0 40 JHAB CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(O)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772122 XXXMYHVZBRTHKQ-GIFXNVAJSA-N 455.507 3.645 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 32455034 IQEOTQFTQFHMNB-UHFFFAOYSA-N 459.525 3.911 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccn3)o2)c(C(=O)OCC)c1C 32698364 XWFKJSJTOFMMTF-UHFFFAOYSA-N 476.536 3.586 0 40 JHAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1 32882170 SSTDVGHTRDDVOT-DEOSSOPVSA-N 467.953 3.986 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nccn3c2=O)cc1Cl 33309002 OEPMSTURLLUHDM-UHFFFAOYSA-N 483.912 3.609 0 40 JHAB C#CCOc1cc(Br)c(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OC 33559491 NJYSSHZFGLTFDT-RIYZIHGNSA-N 459.252 3.565 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1 33579093 QOTPGSGTCSYFSM-FCKOQQNDSA-N 470.550 3.570 0 40 JHAB COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2cc(F)ccc2F)cc1 35372783 RDECNHQGIWLKDS-UHFFFAOYSA-N 458.534 3.968 0 40 JHAB CCc1cc2c(CSc3nnc([C@H]4COc5ccccc5O4)n3C)cc(=O)oc2cc1O 36818986 YZXDEOMXCGRMRM-HXUWFJFHSA-N 451.504 3.994 0 40 JHAB COc1cccc(CNC(=O)Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)c1OC 38486506 GWCCKYQQXZBVLM-UHFFFAOYSA-N 453.495 3.598 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1 38486880 WABGIZAQTIVNET-UHFFFAOYSA-N 462.510 3.600 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc5c(c4)S(=O)(=O)C=C5)cc3C2=O)cc1 40146826 GTYNRHGCJDEYAK-UHFFFAOYSA-N 474.494 3.896 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1 40400186 UWMXVSHJWHDIOW-OAHLLOKOSA-N 457.412 3.905 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)c3ccc(Br)cc3)nc2s1 41078112 SAUPOFNZBQJNLC-UHFFFAOYSA-N 455.337 3.819 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc(OC)c(OC)c1 44844985 FXAGEJMRIGFXOK-UHFFFAOYSA-N 480.608 3.618 0 40 JHAB COc1cc(Nc2c(C(=O)N3CCSCC3)cnc3nc(C)ccc23)cc(OC)c1OC 49004921 DNKLDJDPWOAXTR-UHFFFAOYSA-N 454.552 3.897 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)N1CCCc2ccccc21 57472830 UTYTZCDZGZQYKT-UHFFFAOYSA-N 459.933 3.844 0 40 JHAB CC(C)c1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57504108 XPNLRPBGXANDSH-UHFFFAOYSA-N 454.490 3.975 0 40 JHAB COc1ccc(CC[C@H]2CCCCN2C(=O)Cn2cnc3ccc(F)cc3c2=O)cc1OC 58230313 UGEHLWLQQBYCEB-LJQANCHMSA-N 453.514 3.567 0 40 JHAB CON(C)S(=O)(=O)c1ccc(NC(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc1 58394247 BIRKVANDTNMNQH-UHFFFAOYSA-N 460.581 3.665 0 40 JHAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 59176501 HOSYHSGHZMAQDU-UHFFFAOYSA-N 465.623 3.935 0 40 JHAB CNS(=O)(=O)c1cc(-c2nn([C@@H](C)C(=O)Nc3ccccc3C)c(=O)c3c2CCCC3)ccc1C 64580149 KPEOHWSARHOANK-SFHVURJKSA-N 494.617 3.514 0 40 JHAB O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(c2ccc(Cl)cc2)CC1 79494399 MRQOMMQHASIURK-UHFFFAOYSA-N 465.981 3.879 0 40 JHAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 104716403 XECDAPCOQVLMHQ-ZKMNFCBKSA-N 487.512 3.841 0 40 JHAB CC(C)Sc1nnc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)s1 223086369 NPOJJBSIOSXMCZ-UHFFFAOYSA-N 455.414 3.750 0 40 JHAB Cc1ccc(OC[C@@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1C 223125371 QNLRFJLYIYJWHX-QGZVFWFLSA-N 454.539 3.712 0 40 JHAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(OC)cc1)S(C)(=O)=O 223633146 DHVSFNLNSBZTIC-HSZRJFAPSA-N 456.564 3.588 0 40 JHAB Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1Cl 224173030 MERSLKWXEDJRDN-UHFFFAOYSA-N 450.988 3.878 0 40 JHAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 224348358 TYJUPABSTCAUCU-UHFFFAOYSA-N 458.624 3.685 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224526350 HJRBWMNCLUSZCF-HSZRJFAPSA-N 476.042 3.795 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224686146 BEJCVEAPDCJYQJ-UHFFFAOYSA-N 457.640 3.844 0 40 JHAB COc1ccccc1N(CC(=O)NCc1ccccc1CN1CCCC1)S(=O)(=O)c1ccccc1 224761520 IEZDHDMVYZVLSC-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224874593 ZAHNWHDYWMKZST-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 225078758 VSXVYOQMFLWJLP-NRFANRHFSA-N 465.015 3.749 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225092598 QXKOCPOYQMAXKR-QHCPKHFHSA-N 491.629 3.706 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225373312 ZQBJUFDGQUPKNC-DSNGMDLFSA-N 493.648 3.627 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)N(C)Cc1nc(-c2cccs2)no1)S(C)(=O)=O 225761022 PKTRJNFYUUJUSY-UHFFFAOYSA-N 483.015 3.965 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225935292 VNHVIOJKGQGOTL-UHFFFAOYSA-N 482.602 3.828 0 40 JHAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCC4)cc(N4CCCC4)n3)CCOCC2)cc1 226000142 HHSJXURYMWHYRA-UHFFFAOYSA-N 484.645 3.851 0 40 JHAB CCc1ccc(S(=O)(=O)N2CCC(COc3cccc(Cl)c3)(CC(N)=O)CC2)cc1 257254708 KEIHHAKMHSVORR-UHFFFAOYSA-N 450.988 3.628 0 40 JHAB Cc1nc2cc(NC(=O)CN3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)ccc2n1C 257302381 SCSJGWQQLNVRLO-AZGAKELHSA-N 468.573 3.890 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccccc2)cc1 260842775 WZMVXUIVCXCMEI-GOSISDBHSA-N 482.558 3.539 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261028000 WSSUIIDYSPUEAV-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N[C@H](C)CCc1ccccc1 408583797 KGCSJNSULWGHGD-OAQYLSRUSA-N 466.603 3.990 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(F)c1 408595932 XVIGSNHBRBBNIS-LZYBPNLTSA-N 493.285 3.543 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4C)CC3=O)cc2)cc1 408615052 LHIPDCUWVZMEHY-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 408626788 WZUNSGYWBTYVRW-UHFFFAOYSA-N 472.950 3.984 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4c(C)cccc4C)cc3)C(=O)[C@H]12 408653695 AJHDXISJGKPXHM-NKRSRWBGSA-N 458.514 3.801 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408666788 SMCIBHKCOBRBPE-ROUUACIJSA-N 452.894 3.900 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408674488 ZTFFKUAERKPQIW-MNUQHFOJSA-N 472.541 3.964 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1 408858440 ZBOYREJUIAVLIF-ZDQFFALBSA-N 496.592 3.668 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)cc1C 408921777 XEIACDSWDLIGKO-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2CC)cc1 409173755 RGNJIOREFYIWLS-WAOWUJCRSA-N 487.670 3.731 0 40 JHAB Cn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c(=O)c2cc(F)cc(F)c21 604404628 GIKWXEOCKVNMHQ-DODAUVCRSA-N 453.533 3.852 0 40 JHAB biogenic C[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)c1nc2ccccc2n1C 604419682 SBTBXEUGSBOIPI-LMKMVOKYSA-N 465.513 3.566 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCC(O)CC3)cc2Cc2cccc(c2)C1 643579870 IQBGFDQOPLLMDC-UHFFFAOYSA-N 466.622 3.741 0 40 JHAB Clc1ccccc1Oc1nccnc1[C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 1848355825 WGSXGRKARRPEBA-GOSISDBHSA-N 466.973 3.929 0 40 JHAB CCn1c(SCc2ccccc2Cl)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 923724 GHJKJFPXTULHCA-UHFFFAOYSA-N 479.027 3.932 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(=O)OCC)s2)cc1 1508990 PUGPDYMASCYSSR-UHFFFAOYSA-N 453.586 3.691 0 40 JHAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3ccccc3c2=O)cc1OC 2641011 WUOAYJQUVZDNAC-UHFFFAOYSA-N 475.570 3.854 0 40 JHAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cccc(Cl)c1 3348837 FOCQEYOBGOXLQZ-CYBMUJFWSA-N 471.362 3.962 0 40 JHAB O=C(CSc1nnc(-c2ccccc2Br)o1)NC(=O)Nc1ccc2c(c1)OCCO2 3412521 JKFFVDHYCPCBNO-UHFFFAOYSA-N 491.323 3.711 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21 4093217 LJRCOVTZAHTXGM-QZTJIDSGSA-N 494.617 3.963 0 40 JHAB CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 8430275 YMMJTBKHJMXTAQ-OAHLLOKOSA-N 475.339 3.773 0 40 JHAB CCN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)[C@@H]1CCS(=O)(=O)C1 8670798 XEJJJQKQSOKAOF-LJQANCHMSA-N 455.605 3.871 0 40 JHAB Cc1ccc(-c2nc(COc3ccc(S(=O)(=O)N4CCCC4)cc3C(N)=O)cs2)cc1 8704686 QWQOFNQKZUNSBG-UHFFFAOYSA-N 457.577 3.581 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCCCOc3ccc(Cl)cc3)c2)C[C@@H](C)O1 8766919 PRKTVJLSSOWFCP-QZTJIDSGSA-N 481.014 3.727 0 40 JHAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 8831330 GOYISJYNMSCFGQ-UHFFFAOYSA-N 460.389 3.982 0 40 JHAB CC(C)(C)C(=O)N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)CC1 9059490 ATRHOHPGBQXIDJ-MSOLQXFVSA-N 463.504 3.874 0 40 JHAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9086829 LGFPJEZXHKNMDN-GGAORHGYSA-N 472.566 3.820 0 40 JHAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 9104621 GZNGXLFCEIAKMP-AWEZNQCLSA-N 465.487 3.911 0 40 JHAB O=C(CN(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1)Nc1ccccc1Br 9125612 NQKVYYPJZXUJHG-HXUWFJFHSA-N 471.307 3.849 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)OCCO2 9127334 PXFLDIYZPSODKU-UHFFFAOYSA-N 493.965 3.716 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)cc1 9152135 ASYVNGQOELEWBZ-UHFFFAOYSA-N 472.592 3.638 0 40 JHAB CCn1c(CN2CCc3sccc3[C@H]2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9217636 CEQMWFZBSMKEED-XMMPIXPASA-N 486.663 3.648 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4SCC(N)=O)c(=O)c23)s1 9255083 JITSUTMBWAQKJB-UHFFFAOYSA-N 470.601 3.711 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 9281892 HXWFCGOGBAZVCZ-KKPNIWNPSA-N 457.917 3.924 0 40 JHAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1 9409315 JCZXXPJWHPAJGH-UHFFFAOYSA-N 478.987 3.784 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 9441710 PDMMGXXSLPJRJQ-UHFFFAOYSA-N 471.597 3.528 0 40 JHAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc(-c3cccs3)nc3ccccc13)C2=O 9442077 AJDCDHSAXIQEMA-UHFFFAOYSA-N 481.603 3.982 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9468431 ZLCCBCQFZHSRHD-QGZVFWFLSA-N 488.635 3.502 0 40 JHAB COc1cc(-c2nnc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)o2)cc(OC)c1OC 9580849 GCYAMWHGHSYWTR-UHFFFAOYSA-N 498.473 3.516 0 40 JHAB Cc1cc(C)cc(OCCCSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1 9666797 UDNKYHDVVURZGC-UHFFFAOYSA-N 489.619 3.936 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)Cc1coc2cc(C)c(C(C)C)cc12)[C@@H]1CCS(=O)(=O)C1 9818205 ZCAZPZDTWNVODR-IEBWSBKVSA-N 463.596 3.765 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(OC)cc(OC)c1 10353800 MECYXQRGZYZSRX-QFIPXVFZSA-N 470.547 3.748 0 40 JHAB C[C@@H](OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ccc(F)c(Cl)c1 10842286 IYYCXHJYKXHICV-GFCCVEGCSA-N 474.963 3.899 0 40 JHAB O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 11563776 NZBBZEOFYGAUCP-UHFFFAOYSA-N 492.523 3.608 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 12541947 SBEAYHJCDQUOBC-RWENRRORSA-N 468.015 3.972 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2ccc(C)cc2s1 12584963 IGWWCAPWMMYIMA-OAHLLOKOSA-N 453.586 3.783 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 12600051 OYLKRLQSKRENDZ-UHFFFAOYSA-N 455.511 3.715 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(Cc1cccnc1)C(=O)C(=O)Nc1ccc(F)cc1 12641593 DJIASGBFBLRZRQ-QFIPXVFZSA-N 480.515 3.983 0 40 JHAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc2sc(C)c(C)c2c1=O 12700231 JOKUWOMIDKFWQV-GFCCVEGCSA-N 452.989 3.889 0 40 JHAB COc1ccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)cc1S(=O)(=O)N1CCCCC1 12760802 VLCCFYSOUIFDHY-UHFFFAOYSA-N 489.985 3.665 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 12928386 FVPTZJVDKURCNK-UHFFFAOYSA-N 497.802 3.659 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13031878 PCUVYVRIBSWIJT-DEOSSOPVSA-N 476.556 3.988 0 40 JHAB CCCCNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1c(C)cc(C)cc1C 13073583 VCQGGVVHXLUKRR-UHFFFAOYSA-N 498.649 3.521 0 40 JHAB O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1 13501615 IYDNSESGDUUSNV-UHFFFAOYSA-N 470.982 3.860 0 40 JHAB COc1cccc(N2CCN([C@H](c3ccc(F)cc3)c3nnnn3Cc3ccccc3)CC2)c1 13504609 XCJPNFFDXRCTRE-RUZDIDTESA-N 458.541 3.781 0 40 JHAB COc1cccc([C@H](c2nnnn2CCC(C)C)N2CCN(c3ccccc3)CC2)c1OC 13505371 NBVVMIZQAGYZMI-HSZRJFAPSA-N 450.587 3.648 0 40 JHAB O=C1[C@H]2C3C=CC([C@H]2C(=O)N1c1cccc(Cl)c1)[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]31 13535945 KQWLFFVSDSKMKL-QLQTZTHHSA-N 467.308 3.721 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCCCCC1 13668580 WVRDQDYCCWRMMH-UHFFFAOYSA-N 464.031 3.918 0 40 JHAB O=C(COc1ccc(F)cc1Br)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14241463 WSUKFZDAUPFDHZ-UHFFFAOYSA-N 462.241 3.730 0 40 JHAB Cc1ccc(C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)cc1S(=O)(=O)N1CCCCC1 14628871 XXTBDKHOQSKJGH-NRFANRHFSA-N 464.031 3.856 0 40 JHAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl 14681364 KXQRDMZTSKKMJZ-UHFFFAOYSA-N 482.393 3.614 0 40 JHAB CCOc1ccc(NC(=O)/C=C/c2cc(OC)cc(OC)c2)cc1S(=O)(=O)N1CCCCC1 15853879 XTVIJVAGLDLAMH-DHZHZOJOSA-N 474.579 3.929 0 40 JHAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 16320860 PIARRMIRPGPUSM-UHFFFAOYSA-N 458.609 3.709 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1 19973156 IYSFSBSMANIMHA-DEOSSOPVSA-N 489.599 3.937 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2c(F)cccc2Cl)Oc2ccc(Cl)cc21 20109109 HGJOBAKRBNIRQT-SFHVURJKSA-N 493.409 3.709 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)NCc1ccco1 20574082 LLTGASUODOGGMY-HSZRJFAPSA-N 467.934 3.529 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(F)cc1 20609346 WUAJWEFXSPNBSR-YWFITGJYSA-N 488.487 3.539 0 40 JHAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(Cl)cc1 20637096 DGQYPFBQLFCCDA-WOJBJXKFSA-N 475.376 3.522 0 40 JHAB O=C(Nc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)s1)c1ccc(F)cc1 20983870 WVZDTLAKWUUBLC-UHFFFAOYSA-N 460.541 3.564 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1 21231638 XDLIQHCWLBMINE-VMEIHUARSA-N 467.547 3.505 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)cc4OC)c3)nn12 21595549 PGRVBZMEZNBHMD-UHFFFAOYSA-N 482.591 3.868 0 40 JHAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 22246284 JQGKYGMXPSMBND-XMMPIXPASA-N 484.021 3.578 0 40 JHAB COC(=O)C1CCN([C@H](c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1 22626299 CCQOEDUZTWMODN-OAHLLOKOSA-N 465.373 3.542 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3OC)CC2)c1 22929833 KUVGJZKJNIGOBQ-SANMLTNESA-N 494.640 3.652 0 40 JHAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4c(F)cccc4Cl)c(=O)n3c2c1 23126059 HLBFDMCEOMPJCF-CQSZACIVSA-N 485.947 3.761 0 40 JHAB COc1cccc(CSc2nc(C)c(CC(=O)N3CCN(c4ccccc4Cl)CC3)c(=O)[nH]2)c1 23138514 QNJMHNIYPYPKHA-UHFFFAOYSA-N 499.036 3.924 0 40 JHAB Cc1cccn2c(=O)cc(CSc3nnc(N4CCC(C)CC4)n3Cc3ccco3)nc12 24109806 BCBXQGFNNFQXAE-UHFFFAOYSA-N 450.568 3.764 0 40 JHAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1 25191594 KYMSXSJTCCRADA-QGZVFWFLSA-N 486.590 3.638 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)NCc3ccc(OCc4ccccc4)c(OC)c3)CC2=O)cc1 29014487 ZEQWLDPBMHFMIW-NRFANRHFSA-N 460.530 3.952 0 40 JHAB CC(=O)c1cc(F)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 32623871 DCFKZZZXANTZPJ-UHFFFAOYSA-N 466.849 3.804 0 40 JHAB CC(=O)c1ccc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 32624211 JKROMDOKBCKCSC-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 32856152 PNQOSMQKWVKMOY-UHFFFAOYSA-N 498.914 3.896 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)c1 33039633 SWDKGBIQFQXPLS-UHFFFAOYSA-N 488.978 3.869 0 40 JHAB CCOC(=O)C1CCN(C(=O)C2CCN(c3cc(Oc4ccc(CC)cc4)ncn3)CC2)CC1 33311932 JFNHDCQJLHIXOS-UHFFFAOYSA-N 466.582 3.849 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 33937329 WQGBETFMBDQVFW-ZJSXRUAMSA-N 476.581 3.843 0 40 JHAB Cn1c(SCCSc2nnc(-c3ccc4c(c3)OCO4)n2C)nnc1-c1ccc2c(c1)OCO2 35315103 BUZHDHJQRLJZIS-UHFFFAOYSA-N 496.574 3.619 0 40 JHAB COc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)c2c1 36447030 WAGRHLCPKDAEBU-UHFFFAOYSA-N 472.589 3.681 0 40 JHAB Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccccc4Cl)CC3)n2)cc1C 41253202 ZLECSYRIMXCZSE-UHFFFAOYSA-N 450.970 3.919 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cc(-c2ccco2)on1 49486158 DKXFLQKBGKTFDI-FQEVSTJZSA-N 450.470 3.960 0 40 JHAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(Cl)cc3)c2=O)c1 57492263 SQBRYCJLNGVFDN-UHFFFAOYSA-N 467.978 3.843 0 40 JHAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)CCC(=O)c3ccc4c(c3)OCCO4)C2)cc1 60369324 KHPDFOLQRPOIPA-LJQANCHMSA-N 465.550 3.789 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1Cl 67217835 XNTGVQIADHXJCS-UHFFFAOYSA-N 485.949 3.832 0 40 JHAB COc1cccc(-n2nnc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c2-c2ccncc2)c1 67262942 NGAHKDDKQJAAFW-UHFFFAOYSA-N 468.561 3.917 0 40 JHAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5ccc(C)c(F)c5)CC4)c3CO2)cc1 97943816 APAPUVPUEARPFJ-HSZRJFAPSA-N 477.540 3.796 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 218214703 DIXWDGPGIYLHIY-ZWKOTPCHSA-N 481.364 3.501 0 40 JHAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)o1 223200995 YFMKRIWHIOVXQJ-BJKOFHAPSA-N 492.601 3.735 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224014771 BNHXOCDRCQJCFN-VWLOTQADSA-N 480.586 3.596 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224063335 NAYOOAIUYZTPND-INIZCTEOSA-N 498.020 3.577 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C)c(C)c1 224640765 HXQRVFZRZSQBBB-OAQYLSRUSA-N 460.596 3.888 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c(OC)c1 224712442 GEIXWAQQKISLPT-UHFFFAOYSA-N 486.565 3.782 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225536257 KUQBWYHLSCLAOB-LJQANCHMSA-N 487.597 3.881 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccccc2)cc1C 226053399 VDGYMGDMHJJUOG-UHFFFAOYSA-N 452.576 3.900 0 40 JHAB COC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242548615 LPHSLGGSZVDCNY-NUJGCVRESA-N 474.829 3.961 0 40 JHAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)Cc2cccc(Cl)c2)C1)N1CCOCC1 257226969 FNAUBPBYLGXIJK-AREMUKBSSA-N 488.987 3.958 0 40 JHAB COCCN1CC[C@@H](CNC(=O)C2(Cc3cccc(-c4cccc(OC)c4)c3)CCOCC2)C1 257300266 RTRDRCQMSHDZQW-QHCPKHFHSA-N 466.622 3.786 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)C(=O)N1CCOCC1 408600334 AFPZTMGVJDDHOY-HXUWFJFHSA-N 496.585 3.693 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 408613938 YZHCUAPZAHXDFY-KRWDZBQOSA-N 462.568 3.835 0 40 JHAB O=C(CN1C(=O)N/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O)Nc1ccccc1F 409202560 RMUUGODSBJXAPR-REZTVBANSA-N 457.259 3.601 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3cccc(CN4CCC[C@H]4C(N)=O)c3)nc(O)c2c1C 517485998 VCLQAMWHSABJKX-QAPCUYQASA-N 499.662 3.724 0 40 JHAB COc1ccc2cc(NC(=O)[C@H](CCSC)n3c(O)nc4ccccc4c3=O)cnc2c1 524733027 MGGUXHFHFPPORZ-FQEVSTJZSA-N 450.520 3.592 0 40 JHAB CC(=O)N1CCCCCCCCN(C(=O)CC2CCN(S(C)(=O)=O)CC2)Cc2ccccc21 643553334 MMCVPBLUJGZYEW-UHFFFAOYSA-N 477.671 3.784 0 40 JHAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3ccnc3)Cc3ccccc31)N2CC1CC1 643577303 IIJLGGDOSJWSSB-RPBOFIJWSA-N 463.626 3.692 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2Cc2cccc(c2)C1 643580559 WMBXDBUXCFESJQ-RUZDIDTESA-N 480.649 3.989 0 40 JHAB COc1ccc(CCn2c(=S)nc(O)c3ccc(-c4c(O)cc(C)oc4=O)nc32)cc1OC 1547208832 GHZGTXHXMMOYBM-UHFFFAOYSA-N 467.503 3.761 0 40 JHAB O=C(c1cnc(Cl)cc1Cl)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556254 ACRIEGNKANWISS-NBGIEHNGSA-N 497.382 3.821 0 40 JHAB O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1 954044 HUULPMZFKSWNQA-QTEQDKRBSA-N 471.435 3.765 0 40 JHAB COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc(OC)c1OC 1364073 YRGOGNVMUAVUCT-INIZCTEOSA-N 473.551 3.639 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 2076254 GZZCKEIPAFHIRO-OFVJEAJMSA-N 491.613 3.690 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1OC 2427668 SEFFVMKTXWQTOI-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccccc1Br 4122777 KFURXBNTIODWAD-UHFFFAOYSA-N 494.283 3.982 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 6462282 QOTLGINDTGGZMS-IBGZPJMESA-N 483.594 3.727 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1 6821973 VNQSANUMZBJSFQ-NRFANRHFSA-N 493.633 3.998 0 40 JHAB CCCc1n[nH]c2c1[C@@]1(C(=O)N(Cc3c(F)cccc3Cl)c3ccccc31)C(C(=O)OC)=C(N)O2 8568275 HTXYENZZCHORGA-RUZDIDTESA-N 496.926 3.723 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@H](C(=O)n1nnc3ccccc31)N1c3ccccc3C=C[C@@H]21 8739078 MVZUIMZDNCSXOB-KIHHCIJBSA-N 495.926 3.815 0 40 JHAB COc1ccc(C[C@H](NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c2ccc(OC)cc2)cc1 8772366 VWPLAIMQZDESNO-NAWOXDROSA-N 479.577 3.605 0 40 JHAB COc1cc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 9220370 DVIXHPOLOSHVJT-UHFFFAOYSA-N 489.572 3.822 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9253249 BOMQOQZAXBLLAJ-VWLOTQADSA-N 499.677 3.903 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(F)cc3)C2)cc1 9392274 LEHFBWYQJIRHHK-JOCHJYFZSA-N 473.551 3.737 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc2c(c1)OCCO2 9439385 RDHCXZYGGFRUBJ-SFHVURJKSA-N 470.526 3.765 0 40 JHAB COc1ccc(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccc(F)cc2F)cc1 9514122 RSYCLXHMTDGLNP-UHFFFAOYSA-N 452.523 3.960 0 40 JHAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1 9519791 GYQDOKNZTZDCMD-UHFFFAOYSA-N 467.591 3.765 0 40 JHAB CCOc1ccc(-c2nc(COC(=O)c3nn(C)c(=O)c4ccccc34)cs2)cc1OC 9666378 MKLKYNOOHSAJRQ-UHFFFAOYSA-N 451.504 3.821 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)n2C)c1 9714237 LNHBAUOXYFWXOY-FUHIMQAGSA-N 493.699 3.546 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)nnc2N2CCOCC2)c1 9781310 DKOAPNWANJBCQD-PMACEKPBSA-N 455.628 3.543 0 40 JHAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc2c(c1)OCCO2 9828538 SCFCXUDUXYNWFF-UHFFFAOYSA-N 465.940 3.550 0 40 JHAB O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1 9883054 FFQHFEWDSABJMP-UHFFFAOYSA-N 461.898 3.997 0 40 JHAB O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)Nc1ccc(OCc2ccccc2)cc1 9907287 KGUWPHVGFXWTLT-UHFFFAOYSA-N 477.536 3.709 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2C)cc1 10363481 KCKXXEPXLYBDRF-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(C)n1Cc1ccc(F)cc1 10695775 IVQPDJKRFCBCRX-AKJBCIBTSA-N 483.540 3.519 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccccc1)C(C)C 10929402 XATVLSMYESBHFS-UHFFFAOYSA-N 459.612 3.719 0 40 JHAB Cc1ccc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCCCC1 11336445 GUAGYDHTAWPKDP-LJQANCHMSA-N 462.612 3.722 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccc3nc(SC)c(=O)n(C)c3c2)sc2c1CCCC2 12413911 SHPMZKDBTPJEFL-UHFFFAOYSA-N 493.632 3.573 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 12601049 QZDYKDOOUSHUOS-QFIPXVFZSA-N 474.579 3.736 0 40 JHAB Cc1ccc([C@@H](CNC(=O)c2cnn(-c3ccccc3C(F)(F)F)c2C)N2CCOCC2)o1 12762698 ZRRQRWSEWBFGKB-HXUWFJFHSA-N 462.472 3.904 0 40 JHAB Cc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N(C)C 12911270 DDUMSBJFOMGEQF-JOCHJYFZSA-N 475.661 3.955 0 40 JHAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccc2c(c1)OCCO2 12929525 JBXFFXCIJKKPSU-OAHLLOKOSA-N 456.495 3.889 0 40 JHAB CCCCc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 13112960 STLMDSIBEUHSRD-UHFFFAOYSA-N 450.568 3.861 0 40 JHAB c1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13150893 GXZKWAVQVCLEFP-JOCHJYFZSA-N 457.563 3.836 0 40 JHAB aggregator COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)cc1 13507097 PTNLBMMDKZFWNZ-DEOSSOPVSA-N 469.582 3.693 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508808 PSDQWZFKNFBYOR-AREMUKBSSA-N 471.561 3.585 0 40 JHAB CCCCOc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1 13757546 BXFXDDRGSNKQCV-FQEVSTJZSA-N 461.580 3.712 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 13946256 ACWRYKMEALMUCD-UHFFFAOYSA-N 498.388 3.752 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2)cc1OC 14153539 HYJHILBHMOQOCQ-UHFFFAOYSA-N 468.531 3.984 0 40 JHAB COc1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCC[C@H]1C 15576610 SRVZTANQIXHUMA-OAHLLOKOSA-N 478.567 3.536 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)CSc4ccccc4)c3)nc2s1 15771412 DYMDWASUYSSSSC-UHFFFAOYSA-N 466.544 3.547 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 16309696 MOMCMIGNGBPODX-QFIPXVFZSA-N 454.596 3.890 0 40 JHAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 17820222 MVZUIMZDNCSXOB-NEWJYFPISA-N 495.926 3.815 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2csc(-c3ccsc3)n2)c(=O)[nH]c1=O 19202149 IQARQQNLSLOOQE-UHFFFAOYSA-N 495.630 3.880 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 19823241 LVHGQPLKGTYVKD-UHFFFAOYSA-N 492.689 3.786 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1OC 20453789 OYVHEOICJMRTCT-UHFFFAOYSA-N 476.595 3.549 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 20487062 ASAVTMNOCDHNGC-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB CCCc1nn2c(=O)cc(COc3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)nc2s1 20859481 PFEYVIQPQQQJKH-UHFFFAOYSA-N 470.576 3.792 0 40 JHAB COc1ccc([C@H](CNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)N2CCOCC2)cc1 20926785 YENPPCRTAAPSBX-NRFANRHFSA-N 454.958 3.646 0 40 JHAB COc1ccc(OC)c(CNC(=O)c2ccc3c(O)nc4c(-c5ccccc5F)nnn4c3c2)c1 21867884 HJCAKDZBYVKELC-UHFFFAOYSA-N 473.464 3.736 0 40 JHAB CCOC(=O)N1CCC(NC(=O)Cc2cc(OCC)c(OCC)cc2Br)CC1 23798834 CSQUHDHSIIDPRD-UHFFFAOYSA-N 457.365 3.526 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)c2)c1 23967604 HFBMIDOHEYMEBM-VWLOTQADSA-N 479.602 3.599 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2 24396198 HTYRDANOGXSOJR-UHFFFAOYSA-N 457.534 3.765 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)cc2)cc1 24839595 KIWDTSPMAGRSEP-GOSISDBHSA-N 459.502 3.948 0 40 JHAB COc1cc(CCNC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)ccc1OC(F)F 24977408 DUDCPNCCNMUWGM-LJQANCHMSA-N 490.956 3.612 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1sc2cc(F)ccc2c1Cl 27748122 PCINTZDJXXBSCT-UHFFFAOYSA-N 454.932 3.967 0 40 JHAB Cc1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2nc3n(c2n1)CCCCC3 29550176 PNQJWSXCNLKAGN-UHFFFAOYSA-N 475.549 3.686 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1 30847873 UZIIESPWXRIRFF-UHFFFAOYSA-N 482.606 3.540 0 40 JHAB CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 31157872 MAYJEFRPIKEYBL-GLLRUIEJSA-N 454.519 3.925 0 40 JHAB biogenic,in-vitro COc1cc(C(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc(OC)c1Br 31391729 IBJVKBKMLIBHEA-UHFFFAOYSA-N 453.377 3.721 0 40 JHAB O=C1CC[C@]2(C(=O)OCc3ccccc3Br)N1c1ccccc1C(=O)N2C1CC1 32741896 FJQSWCFJXSEREV-JOCHJYFZSA-N 455.308 3.634 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCc3ccc(CS(N)(=O)=O)cc3)c3cnn(C(C)C)c3n2)cc1 32879914 YTSUABYHFUJBMJ-UHFFFAOYSA-N 477.590 3.706 0 40 JHAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)Nc1ccc2c(c1)CCC2 33478981 VZXAMRRLKKHYBJ-PXLXIMEGSA-N 455.474 3.602 0 40 JHAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1 35314516 DOMLIHVZJSULLL-UHFFFAOYSA-N 452.945 3.882 0 40 JHAB COc1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 39772318 XLRDZIVGXVCPDC-UHFFFAOYSA-N 489.613 3.860 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccccc4)[nH]c(=O)c32)cc1 40399191 GHKHJUSOMFIDTN-GOSISDBHSA-N 475.505 3.535 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478367 RUYRMPBETISIBL-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB COc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1 64985686 DLTLRLHRQWQIKC-NRFANRHFSA-N 458.923 3.944 0 40 JHAB Cc1csc(C(=O)Nc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)s2)c1 70635009 UIXRJFTUMFLXJN-UHFFFAOYSA-N 459.622 3.601 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 77177510 VVNMYGVNJHXFFH-AWEZNQCLSA-N 461.540 3.684 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1c2ccccc2C[C@@H]1C 222775289 AMVCQVRQVFZCMF-IBGZPJMESA-N 450.560 3.830 0 40 JHAB CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1 222901885 NGZWRGIHKCDJMC-SNVBAGLBSA-N 481.452 3.747 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)CCCC2 222983272 QJYWTRRYYKAHEA-KRWDZBQOSA-N 476.042 3.646 0 40 JHAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223373163 KUUBHRREYPMYTQ-UHFFFAOYSA-N 491.013 3.967 0 40 JHAB COCc1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 223573601 SCJLMFREGYTLCS-UHFFFAOYSA-N 454.548 3.984 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223797397 ISFIYJJIZBTVSG-LJQANCHMSA-N 494.057 3.666 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 223884891 RLVQMAIUAQGAQO-UHFFFAOYSA-N 482.602 3.844 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224185776 YUUCLKXWMVVVEH-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224341831 NJDACAHYURVGIZ-QFIPXVFZSA-N 481.014 3.786 0 40 JHAB O=C(NCCOc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224384939 ZUKVHRGITHFBCP-HXUWFJFHSA-N 465.015 3.510 0 40 JHAB Cc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1C 224776463 OIKVWBNFQIDMIJ-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)cc1OC 224892368 BYCZDHIIOXQBEE-UHFFFAOYSA-N 490.528 3.878 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1 224919796 HIEDIDAQNAURBK-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 225215900 MVQBIZOURPLOBU-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225262767 OPXJLESSPITBJN-HSZRJFAPSA-N 491.629 3.542 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225468951 ALHBTUHDBUGKBU-XUZZJYLKSA-N 487.666 3.792 0 40 JHAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1C 225683384 FLVUELVKWBAWMN-BJKOFHAPSA-N 463.607 3.839 0 40 JHAB O=C(c1snnc1-c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225785586 FXGDBTDCGLHNTA-UHFFFAOYSA-N 487.379 3.654 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 226403360 NZJRLQDUAODRDX-CIBKWALQSA-N 458.514 3.655 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)C3CCN(C4CCN(C)CC4)CC3)n2)nc1 257227580 FPZGMHOWOJIQBN-RUZDIDTESA-N 490.652 3.507 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(Cc4ccc(OCC(=O)O)cc4)C[C@@H]3C[C@H]21 257268464 MLTXCQGNGLZQHE-ZUAOHOGDSA-N 453.535 3.995 0 40 JHAB COC[C@@H](C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408619391 HNPAOLSSHLEFNY-CQSZACIVSA-N 475.394 3.657 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)N1CCCCCC1 408635820 GDKLSNJZHCJZDF-UHFFFAOYSA-N 462.999 3.868 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408636663 SFDUQODIDKTFQU-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC 409096454 LCNCZJFGWQFNIL-CXUHLZMHSA-N 485.942 3.669 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OC(F)F 409354435 FJMGFMANISVWJH-ODLFYWEKSA-N 474.485 3.918 0 40 JHAB Cc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)c1 585281781 RKPFUPSQLBTDOY-UIOOFZCWSA-N 486.012 3.691 0 40 JHAB Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561379 HWUDZTAFKCWWTM-MHZLTWQESA-N 466.626 3.832 0 40 JHAB Cc1nccc(NCc2cccc(C(=O)N3CCC(NC(=O)NC4CCCCC4)CC3)c2)n1 1543798838 OKPCEBBHOJWMGX-UHFFFAOYSA-N 450.587 3.634 0 40 JHAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1C 633970 WMWQLWCXQBWUFT-UHFFFAOYSA-N 454.552 3.736 0 40 JHAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3n2)cc1 881489 OBSLPAHRXNKZTC-UHFFFAOYSA-N 463.519 3.573 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 906003 CDKGVKZNCHVDEW-BKMJKUGQSA-N 493.583 3.768 0 40 JHAB Cc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)CC2)c1 1324900 PHLHNWLGABUKQN-UHFFFAOYSA-N 462.941 3.545 0 40 JHAB O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1439817 XNSWYXKFPONYSU-UHFFFAOYSA-N 499.976 3.866 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2N)cc1OC 2378601 IOXWDUSJHNRLST-UHFFFAOYSA-N 491.573 3.986 0 40 JHAB COc1ccc(S(=O)(=O)c2c(N)n(CCCOC(C)C)c3nc4ccccc4nc23)cc1 2434593 APAQHXVRGKYDEW-UHFFFAOYSA-N 454.552 3.823 0 40 JHAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)c1 2690383 GIVLUDINKISDKP-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 3229280 QDJTTXYQQYZHML-UHFFFAOYSA-N 459.527 3.831 0 40 JHAB CCCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1 3314279 ASBFGVOPACVFCV-UHFFFAOYSA-N 460.474 3.762 0 40 JHAB CCc1cccc2c(C(=O)COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)c[nH]c12 3358581 NZMAMALFMGOPTI-FQEVSTJZSA-N 474.966 3.963 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC 6552071 SOOQHGBCEQELKG-RUZDIDTESA-N 499.608 3.846 0 40 JHAB CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Br)s1 8583767 XNUDACZYGRMIAF-UHFFFAOYSA-N 485.360 3.513 0 40 JHAB COc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2c1 8606763 HLTLCVHCEVOEJZ-UHFFFAOYSA-N 466.519 3.830 0 40 JHAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CSCC(=O)O)nc(-c2ccncc2)n1 8622981 ZPCSZYGSFPSWSJ-HBMCJLEFSA-N 497.665 3.554 0 40 JHAB biogenic,in-vitro Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2ccc(F)cc2)no1 8721143 JNICVELMNITKNQ-UHFFFAOYSA-N 473.555 3.912 0 40 JHAB COc1cc(NC(=O)c2cn(C3CC3)c3c(OC)c(F)c(F)cc3c2=O)cc(OC)c1OC 9054007 XHXYYSNLRFJPKU-UHFFFAOYSA-N 460.433 3.901 0 40 JHAB CSc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1 9113328 MSTSZZXTGGOMQP-UHFFFAOYSA-N 460.621 3.670 0 40 JHAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9304110 PGEVUJPBFBCITP-FUMNGEBKSA-N 453.901 3.973 0 40 JHAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 9366086 ZXDHJEFMWUIRCJ-LJQANCHMSA-N 469.238 3.746 0 40 JHAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Cl)c(Cl)c2)c1 9382014 CHJCTASILPSKHD-UHFFFAOYSA-N 490.372 3.842 0 40 JHAB O=C(COc1ccc(Oc2ccccc2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9389854 PJAUUSRCDQVYMK-UHFFFAOYSA-N 484.549 3.920 0 40 JHAB CCC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)NC(C)C 9435474 NMWNPJUBQYMMRI-IBGZPJMESA-N 484.593 3.574 0 40 JHAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 9605840 GWGAVMVJCKTGQT-UHFFFAOYSA-N 470.529 3.798 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2C)sc(C(=O)N(C)C)c1C 9635517 ZGDUAJAVPVJTAD-UHFFFAOYSA-N 487.607 3.555 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1CN1CCCC1 9819834 GXVJMRPMPHQGEE-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c2)c1 9882649 NZTLFHHKYGHSFB-UHFFFAOYSA-N 479.602 3.905 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cs2)cc1OC 9979601 FTGVGKXDPOCQNA-UHFFFAOYSA-N 479.602 3.925 0 40 JHAB CCOc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)nc12 10218636 GCVXHDPDUMGIHE-UHFFFAOYSA-N 487.647 3.906 0 40 JHAB Cc1ccc([C@H](NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c2ccccc2)cc1 10517100 QSTWNLLIBOJAMO-HHHXNRCGSA-N 490.629 3.970 0 40 JHAB Cc1cnc(NC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)s1 10624337 WDMHWLICSBLLAP-MRXNPFEDSA-N 457.581 3.516 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 12479990 OTDDPBXVJADNQV-ATIYNZHBSA-N 475.593 3.629 0 40 JHAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12526281 HKKUEDNANNXLJE-UHFFFAOYSA-N 481.574 3.987 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)CCn2cnc3ccc(Br)cc3c2=O)c1 12793558 HTLWFJSADOPZBB-UHFFFAOYSA-N 471.355 3.670 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)Nc1cccc(C(F)(F)F)c1 13031610 VFCVGLIGGUGAAV-UHFFFAOYSA-N 495.445 3.669 0 40 JHAB CCc1cc2c(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc(=O)oc2cc1O 13040266 WYUUZBSZBCUISX-UHFFFAOYSA-N 470.591 3.691 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(-c4cccs4)oc3=S)CC2)c1 13097613 NJMXYVWCWZADST-UHFFFAOYSA-N 450.611 3.515 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c(OC)c1 13149596 ZMHWOZNPJZCSLB-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CN5CCOCC5)n4)ccc32)c1 13564950 DYACGIXJKJHJPF-UHFFFAOYSA-N 462.575 3.592 0 40 JHAB COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1OC 13669727 XWCMOTFCAARDPO-UHFFFAOYSA-N 466.559 3.797 0 40 JHAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1C 13674812 WLKCZOMCUXQQJT-UHFFFAOYSA-N 474.579 3.853 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)CC2=O)cc1 13844536 NICAFZLPMDSHCT-HXUWFJFHSA-N 453.970 3.556 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccccc1 13847342 XSEQCDJLLFBYDM-INIZCTEOSA-N 487.528 3.861 0 40 JHAB CN(C)[C@@H](CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1cccc(F)c1 14164946 GDEQARKFOACMBF-IBGZPJMESA-N 455.603 3.866 0 40 JHAB CSCC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15306509 ASANFQYZKSHHKR-OAWVOVMNSA-N 497.620 3.959 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nc(S(C)(=O)=O)ncc1Cl 16751780 SQJANISVQMVWAO-UHFFFAOYSA-N 479.967 3.999 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1OC 17519953 KDCABPOBLRZGGV-UHFFFAOYSA-N 454.548 3.819 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(F)c(C)c1 19797362 MEZQTYYUOXZMGA-QHCPKHFHSA-N 492.594 3.648 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C[C@H]1C(=O)Nc1cc(OC)ccc1OC 19819116 GHWAMEKHOUTHBH-QGZVFWFLSA-N 458.898 3.796 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(=O)(=O)N(C)C)c1 20244913 LKWKTWHZNCRXDJ-UHFFFAOYSA-N 486.638 3.571 0 40 JHAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(OC)cc3)cnc3ccc(OC)cc23)CC1 20381712 QXLPQUDXSQNTSR-UHFFFAOYSA-N 484.574 3.864 0 40 JHAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Oc2ccccc2)cc1 20456742 KKGQYNPQTOYBIR-UHFFFAOYSA-N 482.543 3.871 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3OC)cc2Cl)CC1 21596097 AVNFTPZZWHXTJW-UHFFFAOYSA-N 463.003 3.626 0 40 JHAB COc1ccccc1CNC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 21942697 DUEUJCJWBMTPCH-UHFFFAOYSA-N 487.940 3.561 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)cc1 22428798 RUIXOHRMYHRRHI-UHFFFAOYSA-N 490.585 3.783 0 40 JHAB Cc1ccc(CN(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 22511194 RAVDXWDLKOCVHY-DEOSSOPVSA-N 450.560 3.918 0 40 JHAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1 22787479 LDNNWEANWMNMOQ-UHFFFAOYSA-N 454.640 3.699 0 40 JHAB COc1cc2nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2cc1OC 22793435 KHMJGCFFVSMVOS-UHFFFAOYSA-N 470.573 3.848 0 40 JHAB Fc1ccc(-n2c(-c3ccncc3)nn(CN3CCN(Cc4ccccn4)CC3)c2=S)cc1 22924562 JSFYZQNEAHQUHY-UHFFFAOYSA-N 461.570 3.775 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)cc1OC 23120541 SWDFWAHXKMUWNN-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1 23181299 RELLPZMESAZHJA-NLFFAJNJSA-N 494.636 3.880 0 40 JHAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 23324804 CNSKVJGOWKIKBI-UHFFFAOYSA-N 452.736 3.626 0 40 JHAB O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCN(CC(F)(F)F)CC1 24527890 UQKMAZGVVBGROF-UHFFFAOYSA-N 495.445 3.826 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc(C)c1CC 24864630 RYDIAAIRTCWAEO-UHFFFAOYSA-N 450.582 3.832 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)CCc4ncc(-c5ccc(C)cc5)o4)CC3)n2)cc1 25010647 VOSSAKMANLYHMU-UHFFFAOYSA-N 487.560 3.986 0 40 JHAB CCCn1c(CSc2nccc(C(F)(F)F)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 26480812 SRMWARDHAOPYHA-UHFFFAOYSA-N 459.519 3.798 0 40 JHAB O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCN(c2ccccc2)CC1 27937392 UBPXBZAVNHZTDE-UHFFFAOYSA-N 457.294 3.891 0 40 JHAB COc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@H]2C(C)C)cc1 30879980 UHTFMFLBBQOPLC-HWBMXIPRSA-N 486.657 3.510 0 40 JHAB biogenic,in-vitro COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl 32126527 KIRCLQPQIYZMLY-UHFFFAOYSA-N 475.014 3.780 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21 32615633 WXBCRKZVHLKVKN-UHFFFAOYSA-N 495.630 3.928 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccccc3)N(c3ccc(Br)cc3F)[C@@H]2C1 32640559 ZQMNXLUKFDJOQV-NVXWUHKLSA-N 455.374 3.863 0 40 JHAB CSCC[C@H](NC(N)=O)C(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 32809547 YSMVNXDGXLKWQC-SFHVURJKSA-N 467.060 3.503 0 40 JHAB C[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1)C(=O)NCC(F)(F)F 32910697 KOILOAFPWZMFFQ-CQSZACIVSA-N 460.518 3.794 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N(C)Cc2c(F)cccc2Cl)cc1 32964195 NAAGSCRSQQEZCO-NRFANRHFSA-N 466.962 3.884 0 40 JHAB CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CCN(C)C[C@@H]43)C2=O)cc1 33429033 HWFWCNVCYGXCFB-RDGATRHJSA-N 466.969 3.602 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNS(=O)(=O)c3ccc(C(C)C)cc3)C2=O)cc1 34747045 NDSJPOYSLFLTIA-XSFVSMFZSA-N 460.577 3.833 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 34852011 MRIHTJWZPCWRFI-HZPDHXFCSA-N 487.622 3.956 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CCc3ccccn3)CC1)cn2Cc1ccccc1 36360524 PPTCELWZMJIQID-HHHXNRCGSA-N 498.583 3.769 0 40 JHAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccncc4)c(=O)n31)c1ccccc1CC2 40033111 LEVQJYVFBGURDP-ZDQFFALBSA-N 451.551 3.722 0 40 JHAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 40066784 IFMFORZJXYBQDS-RSXGOPAZSA-N 469.541 3.854 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2N(C)C(=O)C2CC2)cc1OCC 40144629 YFFMAHAZTLMVBN-UHFFFAOYSA-N 453.539 3.568 0 40 JHAB CC(C)N(C[C@H]1CCCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)C1)C(=O)OC(C)(C)C 40152743 XLUPCMSDVBEJKL-FQEVSTJZSA-N 471.598 3.833 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@@H](C)c2cc3c(cc2Br)OCCO3)nn1-c1ccccc1F 40156018 PWXWGTIGWQBQGU-ZDUSSCGKSA-N 488.313 3.705 0 40 JHAB Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c(C)n1C1CC1 40159220 FUDNBSLIHKEMCZ-UHFFFAOYSA-N 492.903 3.816 0 40 JHAB O=C(Nc1cc(-c2c(F)cccc2F)[nH]n1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 57265401 FGAJVDTYCVDWAV-ZDUSSCGKSA-N 496.923 3.718 0 40 JHAB CC[C@@H]1CCCCN1C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 57503305 BSOBVUOWDSQBFV-QGZVFWFLSA-N 466.929 3.658 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)cc1 59436862 MXOQPAGCGYVZDQ-UHFFFAOYSA-N 459.590 3.999 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C)cc3)Oc3cc(C)ccc32)cc1 64986351 REPDWRMLTXULSJ-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1OC 67208060 GKPPLELQOJKMJD-UHFFFAOYSA-N 491.523 3.710 0 40 JHAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C12CCCCC2 85875056 INOVFWMWUAKSFU-GPUOULLFSA-N 467.654 3.956 0 40 JHAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1cccc(Cl)c1 89774572 PGUQIKGZEKCERP-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB CC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 102937544 HFHGFUWYQQRYPV-OAWVOVMNSA-N 483.543 3.751 0 40 JHAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 107562992 GEBWJXQJISNWFZ-UHFFFAOYSA-N 463.357 3.896 0 40 JHAB O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 113946796 YTAHEYMDHUQYFR-UHFFFAOYSA-N 459.370 3.991 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 222696642 LAYIJXRBHRDVJO-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3C)cc2)CC1 222760893 OBGJRUADRAVCNT-UHFFFAOYSA-N 488.606 3.542 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222923563 BWHJHHJGSSFCLM-DEOSSOPVSA-N 493.629 3.744 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC)c1ccc2c(c1)CCCC2 223075790 FUIDFKRGWVHETO-QFIPXVFZSA-N 472.607 3.760 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1C(C)C 223358050 JTMFIKZKBCUAMJ-FQEVSTJZSA-N 487.666 3.863 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 223706761 ADNJGRSECOSETN-QHCPKHFHSA-N 456.583 3.847 0 40 JHAB Cc1cccc(N(CCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)c1C 224072165 WHMMIGMQGFZSCY-UHFFFAOYSA-N 464.031 3.852 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1ccc(C)c(Cl)c1 224148491 SUAIKWANLGMDFC-UHFFFAOYSA-N 466.987 3.640 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 224169241 FHBWMMDXVSIVAZ-LJQANCHMSA-N 468.575 3.918 0 40 JHAB O=C(CSCc1ccc(Cl)cc1F)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224345097 GLSCACFIGNCTRH-UHFFFAOYSA-N 487.018 3.692 0 40 JHAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1C 224873590 TXWSREHBZIFPQA-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)CC2)cc1 225499124 HJWJMZHTLXSBPQ-OAQYLSRUSA-N 458.580 3.515 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225550059 AGKWQFVJJXUOKL-KRWDZBQOSA-N 469.969 3.658 0 40 JHAB CSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1 225599591 BUAPKQZXBQQQCK-UHFFFAOYSA-N 452.558 3.618 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225868307 KUNUNPUWWMATSO-IBGZPJMESA-N 450.988 3.829 0 40 JHAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1 225992142 QPVARLBISLXDOC-UHFFFAOYSA-N 466.655 3.712 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 229929303 QMWSLUVQCDFLSI-ANAFOTAVSA-N 480.536 3.971 0 40 JHAB CCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@H]1c1ccc(SC)cc1 254701994 ZWWCESCVUXVNGD-IBGZPJMESA-N 456.614 3.582 0 40 JHAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)CCc3nc4cc(Cl)ccc4[nH]3)C2)c2cnccc2n1 257272594 NDACVWZTCYZYJX-RUZDIDTESA-N 478.984 3.500 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3cccc(Cl)c3)CC2)CC1 257284133 PBIPIEDJCATITE-UHFFFAOYSA-N 470.013 3.806 0 40 JHAB Cc1cccc(C2(C(=O)N3CCC[C@H]3c3ccnc(-c4ccc(C(N)=O)cc4)n3)CCOCC2)c1 257311498 UJTDOVSLKPEUTI-DEOSSOPVSA-N 470.573 3.963 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1 260828954 ZSMBGSJCFIOUMB-OAQYLSRUSA-N 485.650 3.627 0 40 JHAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408642448 DWHVWRXIIZBOCW-DZOXSVECSA-N 450.922 4.000 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(C)cc1Br 408644611 HDUFSSQDGPKNPM-QGZVFWFLSA-N 459.340 3.596 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)cc1 408664817 PIXBNLIXUMKDFO-IZSMGAQTSA-N 458.514 3.746 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408672992 WAEJRXKDFGCLCJ-WQNDALKBSA-N 458.514 3.655 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccccc1OCC 408738589 MFWHGIYZKZSYOY-FCKOQQNDSA-N 492.597 3.514 0 40 JHAB COc1cc(/C=C2\Sc3ccccc3NC2=O)cc(I)c1OCC(=O)O 409108481 ULZWINPXVLKPFP-NVNXTCNLSA-N 483.283 3.849 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2ccc(NC(C)=O)cc2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089480 GPVTVZHOKOEOLI-LJQANCHMSA-N 496.516 3.799 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375104 DCKWBSAJZPDIGA-XMMPIXPASA-N 488.592 3.848 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc(C(=O)NCC3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 2627242 ITWNNDWCJUBIOC-UHFFFAOYSA-N 482.606 3.595 0 40 JHAB COc1ccc(Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3cc(OC)ccc32)cc1 2693508 ZTEOGDBCEUZWBE-UHFFFAOYSA-N 465.527 3.908 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1 3409985 OYEBQNPWQCCIHB-QFIPXVFZSA-N 481.574 3.516 0 40 JHAB O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)CC1 4328704 AQUHCTSCEOWCBZ-UHFFFAOYSA-N 462.546 4.000 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc(C(N)=O)cc1 8720699 ARIHINHFUPWRIV-MRXNPFEDSA-N 482.585 3.611 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1 8878161 STIUCRPIPHGCTG-SIKLNZKXSA-N 474.579 3.576 0 40 JHAB biogenic Cc1cc(C)cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1 8951390 DYYKKEQTRJHVPQ-UHFFFAOYSA-N 469.339 3.654 0 40 JHAB C[C@H](c1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1-c1ccc(F)cc1)N1CCCCC1 9118002 DNLRYBXDOXUDNJ-OAHLLOKOSA-N 462.595 3.670 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9128291 RIWMCMWKCATJTB-UHFFFAOYSA-N 473.485 3.547 0 40 JHAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC)C(=O)C(C)(C)CO3)cc1 9170781 KXHVCIVTXOYYIK-UHFFFAOYSA-N 459.568 3.998 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c2)cc1 9365786 JOBNTMFASZOXAT-UHFFFAOYSA-N 493.629 3.929 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12 9381702 LMFAWYJNWHEJTH-UHFFFAOYSA-N 463.515 3.814 0 40 JHAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(S(=O)(=O)N2CCCC2)cc1 9391610 RNXGPCJTRMTUTI-UHFFFAOYSA-N 472.567 3.795 0 40 JHAB Nc1nc(N)nc(CSCC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n1 9464283 PJRNQNPNTMHFPZ-UHFFFAOYSA-N 473.046 3.920 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccc(Cl)cc1 9507410 HMGAHHGDOXNYQT-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)ccc2OC)cc1 9535464 CRDBJFWHIRFPGE-IVCQMTBJSA-N 451.523 3.810 0 40 JHAB CC(C)n1ncc2cc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)cnc21 9580837 PUJKNBBSYGCIJR-UHFFFAOYSA-N 485.591 3.916 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9631681 YPYDKLIUEXYHHH-UHFFFAOYSA-N 496.969 3.571 0 40 JHAB Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)on1 9637764 PMWZRQODWNUKCP-UHFFFAOYSA-N 489.623 3.670 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1 9665436 GZAKLFSOAXJRAN-FQEVSTJZSA-N 485.540 3.799 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sccc3C)ccc2N2CCOCC2)cc1 9716646 WGZZCOFPINTINO-UHFFFAOYSA-N 487.603 3.955 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N[C@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9779959 IFDJVJHUIPHPAZ-QHCPKHFHSA-N 477.634 3.952 0 40 JHAB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 9973354 DJQJCWMYRRMNBU-WQRHYEAKSA-N 493.379 3.519 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 10128362 XVBUCFWUKPYKRM-QHCPKHFHSA-N 466.559 3.700 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695427 BBENLXHUZDVDSV-UHFFFAOYSA-N 489.923 3.995 0 40 JHAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12556189 VMKSUBOYCSCUMF-UHFFFAOYSA-N 471.579 3.847 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccnc3-n3cccn3)cc2)cc1C 12786459 LXJQXTVERUOZSE-UHFFFAOYSA-N 462.531 3.928 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)O)c1 12798512 HCRQTNMELKVUDD-UHFFFAOYSA-N 497.934 3.615 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OCC 12910740 ZFJUNHVWCQVOFL-UHFFFAOYSA-N 499.633 3.909 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cccc(S(C)(=O)=O)c1)CC2 12986081 MRQIKJCSXSDGQS-DEOSSOPVSA-N 486.615 3.755 0 40 JHAB CCn1c(CN2CCN(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 13031295 PJZXNRRFWPUGPO-UHFFFAOYSA-N 467.639 3.553 0 40 JHAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCC(C)CC2)c1 13057350 UWPYLOPBJLVFAM-UHFFFAOYSA-N 456.564 3.841 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)CC1 13070562 JHYZORAAIODENT-FQEVSTJZSA-N 479.602 3.812 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccc2c(c1)OCO2 13121438 QGKFLXMRSLVPHE-CYBMUJFWSA-N 460.943 3.746 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1 13504940 KYWVPPGGMLLTEI-AREMUKBSSA-N 454.578 3.950 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13672985 WDABVPJUTMXGNF-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 13675413 DEYXWCNTOCUEOE-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2c(Cl)cccc2Cl)Oc2ccccc21 13681761 XEPLFIMLLMEZLP-IBGZPJMESA-N 489.446 3.960 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)cc2)C1 14358266 GEBJXQVMMVFUDR-ZCNNSNEGSA-N 484.618 3.878 0 40 JHAB COCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 14414777 ITFFNOJQHNDBCL-UHFFFAOYSA-N 473.422 3.872 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)CC1 15343610 WHESBHMMDZALNS-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB CC(C)c1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)cc1 15911872 SAADAKQLSFNHBM-UHFFFAOYSA-N 463.559 3.991 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15968568 YMHOBMDDUHXZBH-CHCBTGSZSA-N 499.998 3.854 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ncc(Cc4ccccc4)s3)c2c1 16680204 RBJLEHCJUODWSI-UHFFFAOYSA-N 496.614 3.858 0 40 JHAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3c(F)cccc3Cl)c2=O)cc1OC 16959893 SVKDUKRWOLMJJU-UHFFFAOYSA-N 469.900 3.659 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)[C@H]1c1ccccc1OC 19178966 YZEWDGXKJKYEAK-ZJSXRUAMSA-N 478.545 3.614 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007124 GNIHECNJEAKNRG-OAQYLSRUSA-N 454.548 3.541 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 20010167 HQBCMORQCIIYTP-HXUWFJFHSA-N 482.602 3.815 0 40 JHAB O=C(NCc1ccccc1OC(F)F)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 22356001 FMSSJIOASYQJFL-UHFFFAOYSA-N 493.576 3.993 0 40 JHAB O=C(CSc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 22704361 LZHJKGLBYDGDBU-MOPGFXCFSA-N 468.531 3.794 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2 23153894 GWJXPGSJMHJXJI-FQEVSTJZSA-N 464.543 3.872 0 40 JHAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1 23257171 RKEMUEJIBFAPHO-UHFFFAOYSA-N 452.521 3.815 0 40 JHAB CCOC(=O)C1=C(COC(=O)COc2ccccc2Cc2ccccc2)NC(=O)N[C@H]1c1ccco1 24013775 LMDHVMIMGGBXFZ-VWLOTQADSA-N 490.512 3.664 0 40 JHAB CCOc1ccc(Nc2ncccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1 25915499 MLOKYUNFNJQTEN-UHFFFAOYSA-N 486.619 3.741 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)N1CCOCC1 26117369 FXSGZLVIGKVMBN-UHFFFAOYSA-N 474.648 3.524 0 40 JHAB c1ccc(CCn2nnnc2[C@H](c2cccnc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 26438764 UHZJZORNVAHDIO-DEOSSOPVSA-N 482.617 3.832 0 40 JHAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 26538356 KHWMKKVKLBREAY-GOSISDBHSA-N 463.965 3.525 0 40 JHAB CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1[C@H](CC)N(C)C 29595101 SRINLBJRSGWIMM-SFHVURJKSA-N 463.648 3.559 0 40 JHAB COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 30873708 NUBINGHDERTRNI-UHFFFAOYSA-N 483.005 3.779 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1 32127676 WGMLZTWPXUQVGQ-UHFFFAOYSA-N 455.492 3.685 0 40 JHAB CCCn1c(=O)n(CC(=O)Nc2cc(Cl)ccc2Sc2nncn2C)c2ccccc21 32836658 APVSOIQGMRRJTQ-UHFFFAOYSA-N 456.959 3.785 0 40 JHAB O=C(O)c1cc(F)ccc1NS(=O)(=O)c1cc(Br)ccc1Br 33047681 KHAXCAKKSYSDOP-UHFFFAOYSA-N 453.083 3.850 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 33255028 KCFSZNMWGCCGKL-UHFFFAOYSA-N 499.596 3.704 0 40 JHAB Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 33301223 UGPZCRQQXSITGM-UHFFFAOYSA-N 458.453 3.608 0 40 JHAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 35380361 BJSXBHXWYMSMQV-UHFFFAOYSA-N 485.544 3.645 0 40 JHAB CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]4(C)[C@@H]3CC[C@@]21C 37229870 OTISSVUPJCZLPE-WMFJTBOFSA-N 496.652 3.724 0 40 JHAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)c1ccccc1 38773213 BBFUAPYXSQTUIF-DEOSSOPVSA-N 455.555 3.653 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cc1 40051142 PCQUIKRVMFXBJC-FPOVZHCZSA-N 485.654 3.587 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 40160227 JOPDRCSPCJGRTL-CQSZACIVSA-N 456.520 3.565 0 40 JHAB COCc1nn2c(ncc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(F)cc1 40397142 UAHBCXOTESATCD-JOCHJYFZSA-N 472.476 3.865 0 40 JHAB O=C(c1ccccc1F)N1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 43962600 WYBGVWOMEBLISW-UHFFFAOYSA-N 460.449 3.555 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286028 YXUKEIRGUFWUND-XMMPIXPASA-N 484.547 3.575 0 40 JHAB COC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 73633212 GYVLMRLQBVNNFU-NRFANRHFSA-N 490.375 3.884 0 40 JHAB CN1[C@H]2CC[C@H]1CC(NC(=O)c1ccn(COc3ccc(Cl)cc3Br)n1)C2 102008671 AQXOXHLBJJWZPC-GJZGRUSLSA-N 453.768 3.691 0 40 JHAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 102176132 KNFYIMUOQZQOLK-SNEKZUEESA-N 469.401 3.574 0 40 JHAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccccc1Br 113482400 OIGAYHXECZTDNC-ZIAGYGMSSA-N 478.437 3.687 0 40 JHAB COc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1OC 222926818 KKTGFMDCNTZRMA-JXAWBTAJSA-N 452.463 3.724 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223626905 OFRUYMPCINUVIR-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 223997225 SKKCKVBLMYVZKQ-RUZDIDTESA-N 480.586 3.791 0 40 JHAB Cc1cccc(CSCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 224506556 VLJPUEDALRFPHK-UHFFFAOYSA-N 456.580 3.869 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1N1C(=O)CCC1=O 225291308 VTADRRGXNXCSLA-UHFFFAOYSA-N 452.488 3.942 0 40 JHAB CCCOc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225525556 BHBBWHJTAONMOM-QFIPXVFZSA-N 458.624 3.934 0 40 JHAB Cc1cccc(CSCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 225531921 WSXXVANRJLLXLD-IBGZPJMESA-N 450.601 3.584 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H](c3nccnc3-c3ncc[nH]3)C2)ccn1 257282438 OTUAFKRZZBKAKW-HXUWFJFHSA-N 454.534 3.881 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)S(C)(=O)=O)cc1 260798417 SSUYBOBEQOMKCY-NRFANRHFSA-N 476.595 3.669 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C 260802577 PKVHOBFJBLQUDW-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3CCCCC3)Oc3ccc(C)cc32)cc1 260844235 IEOBKGUOAXEABZ-HSZRJFAPSA-N 458.580 3.656 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c(OC)c1 408559173 URDDFPYPWDQFBA-UHFFFAOYSA-N 468.959 3.549 0 40 JHAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408656505 SSOTVQQYEAUNLN-SIPRGPJJSA-N 450.922 4.000 0 40 JHAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Cl 408678959 LJDKSMQSMJMFPJ-UHFFFAOYSA-N 459.351 3.965 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 408925816 QPSVFCLCNOMSIN-UHFFFAOYSA-N 471.529 3.509 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC)c(I)c2)C1=O 409009162 YCCNASXFYXWGAJ-GMROUXNLSA-N 475.304 3.678 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)c1 409025264 SLIKVHLNLDDOFI-UHFFFAOYSA-N 495.601 3.976 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1cccc2ccccc12 409142211 SGNSEKPWVVPCNK-NLZIUFDSSA-N 470.550 3.657 0 40 JHAB O=C(NCc1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1 516358493 ZORHAOWTOMBALG-DEOSSOPVSA-N 483.528 3.863 0 40 JHAB O=C(CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCCCCO 643576306 VXKNLRMTMLIEAR-UHFFFAOYSA-N 495.664 3.579 0 40 JHAB O=C(CC1(N2Cc3ccccc3C2=O)CCN(Cc2ccccc2)CC1)NCc1cccnc1 1548349299 DRALBYSVYOWWJK-UHFFFAOYSA-N 454.574 3.779 0 40 JHAB C[C@@H](NC[C@]1(O)CCCN(C(=O)OCc2ccccc2)C1)c1ccc(-n2cccn2)c(F)c1 1618102481 TYKXXCYYVJENDF-KBMIEXCESA-N 452.530 3.826 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1OC 645985 XECLYMOVOSKJBZ-WAOWUJCRSA-N 458.580 3.512 0 40 JHAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CCOCC1 714863 FIRLGIFZYXJHFS-ZFWWWQNUSA-N 459.266 3.778 0 40 JHAB COC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1307139 VXHHWLKXJVBYNX-MRXNPFEDSA-N 484.603 3.766 0 40 JHAB CCc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3 1357938 XZSHDBKKLULCSF-UHFFFAOYSA-N 470.620 3.802 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCCC1)C1CCCC1)OCCO3 1373800 QOHQWDDWBWXLJT-UHFFFAOYSA-N 464.570 3.736 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@H]1c1ccc(Cl)cc1Cl 2229580 YVQSRSCMXQQZFK-QGZVFWFLSA-N 461.301 3.972 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1Cl 2661932 DDEPAAHSTZAOLB-IBGZPJMESA-N 450.720 3.817 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3ccc(F)cc3c2=O)cc1 2693242 CVYZCPIFTDIIBL-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1 2723475 QDISKGMAKVPYTL-UHFFFAOYSA-N 458.540 3.808 0 40 JHAB COc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1 3302817 UZKOYZUORFATDL-QGZVFWFLSA-N 465.527 3.875 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)NCc1nc2ccccc2s1 3427979 APLMUDKYGSSPNM-OAHLLOKOSA-N 466.588 3.594 0 40 JHAB O=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(N3CCOCC3)c(F)cc2c1=O 8445179 DQFRQOLCYYADAS-UHFFFAOYSA-N 473.451 3.543 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCCC(=O)Nc2ccccc2)C1=O 8461778 XINWIVGFRZNWMM-XMHGGMMESA-N 484.530 3.702 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C 8582933 WCTBDMYGSHFUEL-SQJMNOBHSA-N 470.577 3.853 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc1S(N)(=O)=O 8720051 DCZJZUKGEQITNX-UHFFFAOYSA-N 481.397 3.526 0 40 JHAB COc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2c[nH]c3ccccc23)c1OC 8768938 UMAVEJDDVSTNHU-NRFANRHFSA-N 491.569 3.790 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3cccs3)cs2)c1 8850047 QZOGAGMYUNQTCP-UHFFFAOYSA-N 460.606 3.753 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc12 8877593 DKHKBUNQNADSKO-YADHBBJMSA-N 496.563 3.879 0 40 JHAB biogenic O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 9076218 GFZPXBABWOHJKR-KAOXLYBCSA-N 488.906 3.996 0 40 JHAB C[C@@H]1CSC(N(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccc(Cl)cc2)=N1 9125584 MZGVCBXKHJKCFG-HUUCEWRRSA-N 471.966 3.989 0 40 JHAB COc1cccc(-n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 9126771 IOARUTWZFBTAHH-UHFFFAOYSA-N 494.598 3.926 0 40 JHAB Cc1nn([C@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9154308 YOPHMIBAKKMTGL-GOSISDBHSA-N 464.591 3.940 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C[C@@H]3OC(=O)c4ccccc43)c2)cc1 9284961 GELTVUXPWMATCF-NRFANRHFSA-N 452.488 3.736 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303560 PDGSEYHOXZUCOQ-MRXNPFEDSA-N 481.578 3.944 0 40 JHAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1N1CCOCC1 9429064 NEPGZADHKFCDQJ-INIZCTEOSA-N 488.664 3.728 0 40 JHAB CCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)C(=O)N(C4CCCC4)C3=O)cc2)cc1 9491585 NGGBYBPVUHVULF-UHFFFAOYSA-N 451.479 3.550 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c(C)c1 9615267 BZGOUBYWPHMKIS-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1Cl 9683222 FQHBVYHUYOSLPZ-QGZVFWFLSA-N 476.967 3.650 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)Nc1ccc(F)cc1 9713047 LKJLFYMGIVUXQS-IBGZPJMESA-N 481.549 3.922 0 40 JHAB O=C(NCCc1cccc(Cl)c1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9715794 DYGISTQRBIXNMT-UHFFFAOYSA-N 458.923 3.842 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc(OC(F)F)c(Cl)c1 9788411 CENIVAISDKSZPM-UHFFFAOYSA-N 469.796 3.733 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c2c[nH]c3ccccc23)cc1 9846777 TWQJOQVMMDKIIP-RACUQHKRSA-N 488.588 3.925 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)nc2O)cc1 9941129 LBPBWKLCIFJBNS-UHFFFAOYSA-N 489.594 3.860 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(CN3CCCC3)cc2)c1 9992036 DURDAKLHTUOXBY-UHFFFAOYSA-N 464.031 3.896 0 40 JHAB COCCN(CCOC)C(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(OC)c1 10083033 XJESLXUZNBTBMT-UHFFFAOYSA-N 455.580 3.761 0 40 JHAB Cc1cnc(NC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)s1 10624346 WDMHWLICSBLLAP-INIZCTEOSA-N 457.581 3.516 0 40 JHAB COc1ccc(CNC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 11696115 OCGUBDMRLRUULW-HXUWFJFHSA-N 490.585 3.705 0 40 JHAB CN(C)CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1nc2ccccc2s1 12465691 MRCFEUFNKQJPLB-OAHLLOKOSA-N 499.083 3.759 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487358 YPFQIMRHBHSMOV-DEOSSOPVSA-N 475.476 3.832 0 40 JHAB O=C(CCNC(=O)c1ccsc1)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 12552438 LYNZGSAHLFZYIG-UHFFFAOYSA-N 465.503 3.586 0 40 JHAB COc1cc(C(=O)NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCCC2)cc(OC)c1OC 12561702 ZWMFFHVASFZAJB-KUHUBIRLSA-N 463.625 3.604 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 12703926 HORJFOXUDXPTIK-DEOSSOPVSA-N 488.548 3.976 0 40 JHAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12748594 RAXPXNLVYSKNIJ-ICSRJNTNSA-N 462.575 3.556 0 40 JHAB CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]12C 12875162 KWCRYAKNMDCXSU-LPWJMPDNSA-N 458.526 3.795 0 40 JHAB biogenic COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1 13029680 PAGDNEBWLMXORB-AREMUKBSSA-N 487.560 3.862 0 40 JHAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)Nc2ccccc2-c2ccccc2)CC1 13084722 URWUDIBXOJBCPP-AREMUKBSSA-N 488.563 3.916 0 40 JHAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 13134113 LDRQKVZPWRPKTI-UHFFFAOYSA-N 458.519 3.715 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13508066 DSCMIWUKMCTHHQ-VWLOTQADSA-N 474.561 3.623 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1 13568117 BMHQLPMYHIRDQL-CABCVRRESA-N 467.551 3.637 0 40 JHAB CCN(C(=O)[C@@H](C)N(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1cccc2ccccc12 14094984 PLOJVPDZSKWZPO-IFMALSPDSA-N 482.650 3.886 0 40 JHAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3csc(-c4cccs4)n3)cc2)c1C 14190336 MBCMUNRAAKKHEK-PTGBLXJZSA-N 460.562 3.951 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 14903940 CMYSIAZWGJLZIA-RGVLZGJSSA-N 488.949 3.783 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1 15230792 GNMMYMZWDSSSEZ-QHCPKHFHSA-N 494.525 3.879 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 15397591 ZTWUOGDKPSMQFR-MQNRADLISA-N 469.538 3.632 0 40 JHAB CCCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl 15998334 YBWULHRFXBKTEC-UHFFFAOYSA-N 466.003 3.707 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16009834 WGHMGPQAYAMOOB-QLBZUPSYSA-N 470.356 3.987 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 17286673 ZBTAQFZLIBQCNX-UHFFFAOYSA-N 473.414 3.742 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(CC)ccc3OC)ccc21 17286957 OZOZYCYCCVCHCC-UHFFFAOYSA-N 452.598 3.551 0 40 JHAB c1ccc(CCn2nnnc2[C@H](c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19371470 YVSYLHWDHCXCTK-VWLOTQADSA-N 488.617 3.613 0 40 JHAB COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(Br)cn1)C(F)(F)F 19944508 JTLLIHCQJIECLU-OAHLLOKOSA-N 466.641 3.771 0 40 JHAB CSc1nc(NCCN2CCOCC2)c2sc3nc(C)c4c(c3c2n1)CC(C)(C)OC4 20229171 YJENUVJPZRQQJL-UHFFFAOYSA-N 459.641 3.865 0 40 JHAB O=C(OCc1nc2ccccc2o1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 21394760 GXANBXLRQFNWDJ-UHFFFAOYSA-N 454.548 3.851 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Cc1ccccc1 21903149 FBGOULAUMWNOMF-NRFANRHFSA-N 478.058 3.807 0 40 JHAB COc1ccc(-c2csc3nc(C)nc(N4CCC[C@H](C(=O)N5CCOCC5)C4)c23)cc1OC 22138496 YFSAPMZJYGZUOU-SFHVURJKSA-N 482.606 3.759 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCC(Cc2ccccc2)CC1 22252877 DHJYUXDIEBEEST-UHFFFAOYSA-N 460.596 3.585 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 22428219 OILJYGXIRPWXTG-UHFFFAOYSA-N 468.575 3.778 0 40 JHAB O=C(CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)NCCC1=CCCCC1 22783762 BVIQQIBDQQSPEB-UHFFFAOYSA-N 497.690 3.837 0 40 JHAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC 25061801 UECQUKWTUFCBDN-UHFFFAOYSA-N 457.530 3.951 0 40 JHAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@@H](C)C(=O)O 27118234 HELGEYLCYXGLIO-FSKGUYTJSA-N 465.289 3.947 0 40 JHAB Cc1c(NC(=O)[C@H](C)N(C)Cc2ccccc2N2CCCCC2)c(=O)n(-c2ccccc2)n1C 29154714 XIPKVFUTCWZNCT-NRFANRHFSA-N 461.610 3.934 0 40 JHAB O=C(CCn1ccnc1)Nc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)c1 32935152 PRUDKKXRFUDJQI-MRXNPFEDSA-N 496.365 3.666 0 40 JHAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 35292618 IHFBAOSVZBZPNN-GOSISDBHSA-N 476.904 3.579 0 40 JHAB C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 36107568 KWRWSXDSLOMLOW-HXUWFJFHSA-N 479.602 3.696 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)sc2c1CCCC2 38857866 VQMKIOMFDSWNAP-MRXNPFEDSA-N 499.010 3.623 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)C1 67216682 QPCBBOHXQNCTDY-CQSZACIVSA-N 492.022 3.994 0 40 JHAB O=C1[C@@H]2C[C@@H](CN2C(=O)C2CCOCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111975 KCRORCMONJLMTQ-FPOVZHCZSA-N 490.478 3.907 0 40 JHAB biogenic,in-vitro O=C(c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1)N1CCN(c2ccncc2)CC1 96147742 SYKUYWAFZMEUSL-UHFFFAOYSA-N 465.561 3.775 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(CC)cc5)nc-4c3c2)CC1 101282380 SIEUWGSQVBNDKR-UHFFFAOYSA-N 487.560 3.732 0 40 JHAB Cc1c(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc(Br)c1Cl 102088153 WAPIPHODRJVCDQ-QDKSSAKLSA-N 463.759 3.791 0 40 JHAB CCCCN(C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1c(N)n(CCC)c(=O)[nH]c1=O 102319596 PMFYAAXZEXNWMD-SNTCSEMISA-N 495.462 3.786 0 40 JHAB CCOC(=O)N1CCN(C(=O)COC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)CC1 103018451 JBBGCLPGHWPWMY-SUZCJKPRSA-N 482.621 3.985 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2)cc1C 108126083 BOMPDXCYHHPGPY-UHFFFAOYSA-N 466.603 3.896 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)c1 216356224 IXRDRNZVTZYSBO-UHFFFAOYSA-N 465.575 3.880 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222669982 DCDNMLKSPTVIIN-LJQANCHMSA-N 491.629 3.704 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223098476 DBMUYQWCUXLXLP-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223195122 JLVCTLICXOQGDS-ZEQRLZLVSA-N 465.598 3.706 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 224058535 CWCLGVPNSJMDCE-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1Cl 224144414 OZOLIVDDRUPUFC-UHFFFAOYSA-N 457.379 3.895 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 224764744 VABVTJFWMDARBJ-QHCPKHFHSA-N 460.546 3.801 0 40 JHAB CC(C)Oc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224833759 HNAAZLNKGLZQRZ-UHFFFAOYSA-N 473.639 3.542 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1 224982201 CXCZQOCPRZDDNS-UHFFFAOYSA-N 465.575 3.666 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4c(F)cccc4Cl)CC3)ccc21 225050913 GDIIAMCBHZSZLE-UHFFFAOYSA-N 498.001 3.573 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1)Nc1ccccc1 225500754 OEWCJGWTAAFOJI-LOSJGSFVSA-N 468.586 3.938 0 40 JHAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225737229 HRHZWQPXKSWGPY-QGZVFWFLSA-N 484.599 3.866 0 40 JHAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CC4)cc3C)c2)cs1 226053993 ZDBUMKQQXPMFBY-UHFFFAOYSA-N 457.577 3.885 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc4ccccc34)C2)cc1C 226084507 KEABNSGISWFROT-OAQYLSRUSA-N 452.576 3.874 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1 226402260 XMPUUVORNXDGFY-DHCLMLCHSA-N 482.536 3.511 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 229978738 MLAQLZSKAUFZPB-ILZDJORESA-N 450.354 3.654 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 245229653 CMJKOGCJVKPULE-IDIXZGLXSA-N 464.562 3.946 0 40 JHAB CCCc1ccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)o1 257203854 ARYGFJIPQUEWCR-AREMUKBSSA-N 490.044 3.700 0 40 JHAB CCc1c(C)nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc(Br)cc3)cc2)c1C 257294646 QVBAFWWRZJCMGL-UHFFFAOYSA-N 462.369 3.933 0 40 JHAB CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@@H](Cc2cccc3cccnc23)C1 257318141 VMQLPHMRYRLDGQ-QFIPXVFZSA-N 467.573 3.643 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 261031578 XIGWZHRAKWHJCU-NHCUHLMSSA-N 487.666 3.655 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 408583600 IQHUPRHENQBEEL-GOSISDBHSA-N 462.543 3.822 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c(C)c2)CC1=O 408647275 WUFOVAFOABJXEQ-HJNYFJLDSA-N 472.541 3.972 0 40 JHAB O=C(Nc1ccc(I)cc1)c1cccc(OC(=S)N2CCOCC2)c1 408721490 IRAWLPKKPCUORU-UHFFFAOYSA-N 468.316 3.539 0 40 JHAB O=C(Cc1c(F)cccc1Cl)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556141 JJORYFXMYQMOPH-VWLOTQADSA-N 474.960 3.541 0 40 JHAB CN(C)C(=O)C[C@@H]1CN(C(=O)CCCc2nc(O)c3ccccc3n2)c2ccc(Cl)cc21 1532215906 GIQYMFKPPMRJAM-OAHLLOKOSA-N 452.942 3.920 0 40 JHAB Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 1251069 VERULAPYMKPWFF-INIZCTEOSA-N 499.658 3.946 0 40 JHAB Nc1nc(CN2CCN(c3ccccn3)CC2)nc(Nc2ccc(Oc3ccccc3)cc2)n1 1411240 BAPACMYJLNGPOC-UHFFFAOYSA-N 454.538 3.707 0 40 JHAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1 2093168 RWZQFMPQBXDISQ-DHLKQENFSA-N 457.530 3.582 0 40 JHAB biogenic NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1 2364395 HTOYJXOOYAUWFA-UHFFFAOYSA-N 464.938 3.812 0 40 JHAB CC(=O)N(C)c1ccc(OC[C@@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2697066 AIFVZVRUEGXMEO-QHCPKHFHSA-N 468.575 3.613 0 40 JHAB CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 2698781 IVGNXZFAQKPTFE-UYAOXDASSA-N 494.038 3.625 0 40 JHAB COCCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1cccc(C(F)(F)F)c1 3405486 CPIVXOHJAKWLFI-UHFFFAOYSA-N 466.485 3.816 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n1 9126456 KWUNXUCHDUKASL-FQEVSTJZSA-N 455.547 3.659 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)NCc2ccc(C)cc2)cc1Br 9238853 STPVJKXHEMRXEA-OALUTQOASA-N 488.411 3.742 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3F)C2)c1 9380931 FHTVJVVVVGXMBJ-QFIPXVFZSA-N 473.551 3.737 0 40 JHAB COc1ccc(OC)c([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)c1 9382161 LQCSNKGTWVKCOU-FQEVSTJZSA-N 469.519 3.660 0 40 JHAB COc1cc(CN(C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1OCc1ccccc1 9389520 SLEHCXMMEQQYPA-UHFFFAOYSA-N 493.629 3.752 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1C 9407605 ULYLPVSVZUYLKA-HQRMLTQVSA-N 450.354 3.621 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)cc1 9412708 NZVRVVPCUYNWPJ-HOTGVXAUSA-N 470.551 3.664 0 40 JHAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9499645 SFKXZDOQUDWGSL-UHFFFAOYSA-N 450.524 3.579 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1N1CCOCC1)OCc1ccccc1 9613157 ZUGCJAIORWFAFS-DEOSSOPVSA-N 459.546 3.999 0 40 JHAB Cc1sc2ncn(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1-c1ccccc1 9642337 VJZORXNSLMZIMA-FQEVSTJZSA-N 493.610 3.654 0 40 JHAB Cc1cc(C2=NN=C(Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)SC2)c(C)s1 9780077 WRYTZKBDBFJRBP-UHFFFAOYSA-N 485.056 3.958 0 40 JHAB Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)ccc2n1-c1ccccc1 9835124 ASTXVQQQPFUTGF-UHFFFAOYSA-N 476.558 3.607 0 40 JHAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1 9874057 FXKQHUCUHUKXRE-UHFFFAOYSA-N 476.606 3.719 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(C)n1C[C@@H]1COc2ccccc2O1 9882478 ZXCOXRGMNMPKDE-IQGLISFBSA-N 463.486 3.511 0 40 JHAB COc1cc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)ccc1OC(F)F 9951714 OGXOKYBILYUKKL-INIZCTEOSA-N 482.549 3.989 0 40 JHAB COC(=O)c1cc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)ccc1Cl 10323946 IKYQYVHQJSKMIA-LBPRGKRZSA-N 459.351 3.882 0 40 JHAB C=CCN1C(=S)N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)C(C(=O)Nc2cc(C)on2)=C1C 10354492 ZXRAVHVKJVSCBK-KRWDZBQOSA-N 492.355 3.984 0 40 JHAB CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cccc(S(=O)(=O)NC)c3)cs2)cc1 11293475 AGBWXKBYBHEVEL-UHFFFAOYSA-N 473.576 3.655 0 40 JHAB COC[C@H](C)NC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444696 CIUKHHBOIBHQGC-HNNXBMFYSA-N 486.952 3.537 0 40 JHAB CC1(C)Cc2cccc(OCC(=O)Nc3cc(-c4ccco4)nn3-c3nc(O)c4c(n3)CCC4)c2O1 12010094 CQDGJGUVAOJLSX-UHFFFAOYSA-N 487.516 3.848 0 40 JHAB NC(=O)c1nc(-c2ccc(OCc3ccccc3)cc2)nc2c1[nH]c(=O)n2-c1ccc(F)cc1 12080830 ACFNQLGCNQZFFQ-UHFFFAOYSA-N 455.449 3.593 0 40 JHAB O=C(O)[C@@H]1Sc2c(sc(=O)n2Cc2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@H]12 12393427 YFCDOHBPQXKUCG-YQQAZPJKSA-N 459.932 3.838 0 40 JHAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)cc1 12483652 SZVRWKAVXGTLBE-DEOSSOPVSA-N 465.550 3.843 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)CC1 12532747 JWDGYZNNJIZTGB-MRXNPFEDSA-N 472.542 3.798 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3nc(-c4cccnc4)cs3)CC2=O)cc1Cl 12552144 OJBQOFUJOWCJCW-ZDUSSCGKSA-N 458.927 3.867 0 40 JHAB O=C(NCc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12623954 WJIWZAOXKNHVOR-UHFFFAOYSA-N 466.525 3.911 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12895335 AHXIUWDEMVAIKS-IERDGZPVSA-N 487.585 3.647 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 12898031 UUMMQAVRWYOQIK-GOSISDBHSA-N 457.596 3.523 0 40 JHAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ncc(Cc3ccccc3Br)s1)CS2 12918478 FSCRPXRZEXASRI-RDTXWAMCSA-N 452.399 3.889 0 40 JHAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O[C@@H](c1cc(F)cc(F)c1)C(F)(F)F 12987539 AEZKTYFBPNSXND-INIZCTEOSA-N 452.401 3.548 0 40 JHAB Cc1sc2nc(-c3cccnc3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C 13040715 USENTAAOSJKNSZ-UHFFFAOYSA-N 465.604 3.881 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(Cl)c1 13149754 RFKSZTYRHMHQBM-LFVRLGFBSA-N 463.962 3.575 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 13669911 CIMOMKKMKXGGKL-KRWDZBQOSA-N 482.533 3.770 0 40 JHAB O=C(Cc1csc(-c2ccccc2)n1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 14113654 NMAYTEYSTHHJCD-UHFFFAOYSA-N 455.605 3.844 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)OCc1nc(-c2ccccc2Cl)no1 14199807 SHYZJZVHOMLNME-LLVKDONJSA-N 489.859 3.819 0 40 JHAB COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1CCCC[C@H]1C 14358850 XRFXHKFRYPDHDD-MRXNPFEDSA-N 471.531 3.892 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c2)c1 14933866 NHRPLBPLMNWJRR-UHFFFAOYSA-N 476.558 3.613 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 15672602 BRAHFFZIBVRAKR-ZVDOUQERSA-N 452.580 3.510 0 40 JHAB biogenic,in-vitro Cc1ccc(NC(=O)c2oc3ccccc3c2COC(C)C)cc1S(=O)(=O)N1CCOCC1 16050423 BKJWELWESFYQJQ-UHFFFAOYSA-N 472.563 3.939 0 40 JHAB COc1cccc(CNC(=O)NC[C@H]2CCC[C@H](CNC(=O)NCc3cccc(OC)c3)C2)c1 16228007 KHUMHBAFFJHJOL-PMACEKPBSA-N 468.598 3.809 0 40 JHAB COc1ccccc1C(Cc1c(OC(C)=O)cc(C)oc1=O)Cc1c(OC(C)=O)cc(C)oc1=O 16756440 PDGRTRCNNMCHNV-UHFFFAOYSA-N 482.485 3.638 0 40 JHAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1OC(F)F 17051193 VRGAWKGQCKMORQ-UHFFFAOYSA-N 476.501 3.597 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCc3ccccc32)CC1 20018484 QTPAEPSZCLNJNT-HXUWFJFHSA-N 462.999 3.943 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Cl)c1 20457330 JIQRVMXXQSNCGP-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NC3CCCCC3)C(=O)N12 20642972 AJLNKTNCGTZQJI-OXJNMPFZSA-N 483.638 3.522 0 40 JHAB COc1cc(C(=O)NC2CCCC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253872 LLMCFZIJBMOHKS-UHFFFAOYSA-N 466.987 3.996 0 40 JHAB C[C@@H](C(=O)N(C)c1ccccc1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 22785696 WKCKAXZSRLWRAG-KRWDZBQOSA-N 493.658 3.882 0 40 JHAB O=C(CN1CCN(Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1)N1CCCC1 22799083 OMXCPQOIJXDYBX-UHFFFAOYSA-N 453.534 3.646 0 40 JHAB Cc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22928609 ROLANKIXEWZQRE-RUZDIDTESA-N 460.582 3.733 0 40 JHAB CC[C@H](C)NC(=O)CSc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1 23126548 PQEPLAWIFCPHQZ-HNNXBMFYSA-N 453.534 3.829 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1nc(C)c(-c2ccccn2)s1 23502277 JZIKCICDUBFWTH-SFHVURJKSA-N 476.649 3.861 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3cccc(OCc4csc(C)n4)c3)CC2)cc1 23641492 ZQFLYNGAIXNGQT-UHFFFAOYSA-N 467.591 3.876 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 23695813 HEKUZDAYSWIPAI-MRXNPFEDSA-N 450.944 3.556 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1 23698649 YCCXQPTXIWWZLW-HXUWFJFHSA-N 456.340 3.921 0 40 JHAB CCOC(=O)C1=C(COC(=O)[C@@H](C)Oc2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccccc1 23819838 QEGUTEUPDZWELZ-JLTOFOAXSA-N 458.898 3.522 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)NCc3cccc(NC(=O)C(C)C)c3)CC2=O)cc1Cl 25746483 ZDDWPEOOMCUJPT-INIZCTEOSA-N 473.957 3.621 0 40 JHAB CCC(=O)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 32745330 RPHLLVUIPGAVPE-HDICACEKSA-N 458.580 3.963 0 40 JHAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 32857541 FQTRGAFOEHEDLC-UHFFFAOYSA-N 474.542 3.526 0 40 JHAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1 32936167 MYYIGWVYEGJFDF-MHZLTWQESA-N 469.545 3.568 0 40 JHAB O=C(CN1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1)Nc1ccccc1Cl 36442647 OXDVOUKRMVMIHY-UHFFFAOYSA-N 472.014 3.872 0 40 JHAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1cc(C(F)(F)F)ccc1Cl 40478073 AYBSABNVBVVKDZ-UHFFFAOYSA-N 498.799 3.625 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)C3CCN(Cc4nc(-c5ccccc5)no4)CC3)CC2)cc1 40926773 PKWBWUSFLOFXQJ-UHFFFAOYSA-N 473.577 3.500 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1OC 44885164 YRGPCKQODCOTGZ-UHFFFAOYSA-N 454.548 3.600 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)cc1 44899708 ASRGCDRJEMNFEL-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB COc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)n2)cc1 48985662 YUTGWISGWRAOIH-UHFFFAOYSA-N 482.518 3.814 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1 57487155 RTEPROFIDJHGIH-UHFFFAOYSA-N 462.462 3.648 0 40 JHAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)c1 57492068 AVNMHFCUHMUVNB-UHFFFAOYSA-N 453.951 3.801 0 40 JHAB Cc1ccccc1N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1 67262646 CABMOIBUQMNJSU-UHFFFAOYSA-N 484.585 3.745 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccc(Cl)cc2)c(=O)c1CCO 67301340 NZFFJDVRGFGJDT-UHFFFAOYSA-N 479.886 3.742 0 40 JHAB COc1ccccc1CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1 89473741 MWSJOLPJGJDATA-UHFFFAOYSA-N 466.559 3.775 0 40 JHAB O=C1[C@@H]2[C@H](c3cccnc3)N[C@H](Cc3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 95346156 JGAFSLQGKQERLF-MLNNCEHLSA-N 462.347 3.906 0 40 JHAB COc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(N(C)C)cc2)c1 100433577 LOHMUJMAIFAWKO-DHIUTWEWSA-N 450.583 3.515 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccccc1C(F)(F)F 139115564 MBHFMQOGFHLVMF-QWHCGFSZSA-N 463.460 3.622 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222777596 PEWCUFDUSYSGAT-NRFANRHFSA-N 487.666 3.728 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 223786807 CLUKGAHJPUXKQI-UHFFFAOYSA-N 462.587 3.686 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 224106724 AFAOTMBTOVAUEB-FQEVSTJZSA-N 465.015 3.694 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 224354467 QTJFBCHJJCWUCW-UHFFFAOYSA-N 476.614 3.860 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 224543376 OSNHWXPQWBWIRO-HXUWFJFHSA-N 463.372 3.780 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCc1ccc(OC(C)C)cc1 224830913 WMYXQPVUMURZPD-UHFFFAOYSA-N 488.650 3.949 0 40 JHAB CC[C@H](NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 224954183 BZPCPCZWBXFBIX-FQEVSTJZSA-N 464.584 3.526 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225081791 HTSIMPKRYNUTGT-DEOSSOPVSA-N 487.666 3.910 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225125535 VYGMMWCGBWJFOJ-FCHUYYIVSA-N 487.666 3.728 0 40 JHAB COc1ccccc1CN(C)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225747159 IOFRUCLFGIIJJJ-UHFFFAOYSA-N 454.573 3.941 0 40 JHAB C[C@@H](COc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225752340 JICNRNABPQHGTO-KRWDZBQOSA-N 454.573 3.857 0 40 JHAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(C)cc1)S(C)(=O)=O 225768122 PUIVKTVLYGTMKJ-GOSISDBHSA-N 460.581 3.705 0 40 JHAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC[C@H]3CCCO3)n2)CC1 225908153 ZBEFVCYQAZTGAN-HXUWFJFHSA-N 452.628 3.699 0 40 JHAB 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(c2ccc(Cl)cc2)C1 226402942 YGCTVPQCRPGDFU-GPBJVGDHSA-N 476.916 3.610 0 40 JHAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2CC(=O)N(CC(=O)O)c1ccccc1 257279850 OILKCGWKXXGBEZ-HJOGWXRNSA-N 493.604 3.829 0 40 JHAB C[C@]1(O)CCN(Cc2cc(OCc3ccccc3)ccc2OCC(N)=O)C[C@@H]1Oc1ccccc1 257292991 QNSKCDKYHWCVCR-XCZPVHLTSA-N 476.573 3.534 0 40 JHAB C[C@]1(O)CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)C[C@@H]1Oc1ccc(Cl)cc1 257340620 ZGXFZLAZCNAVAI-UGKGYDQZSA-N 452.334 3.738 0 40 JHAB COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 408550776 HDFXNUSXFVEKBF-UHFFFAOYSA-N 496.629 3.605 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)on3)cc2)cc1 408669013 VPIZIMSLMSUCIW-UHFFFAOYSA-N 451.479 4.374 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408669286 VOPBELFQWDYVAT-UWXQAFAOSA-N 472.541 3.918 0 40 JHAB COc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C1=O)OCO2 409093781 BJFLJRGQHDTBAE-REZTVBANSA-N 491.319 3.861 0 40 JHAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 409096538 KMZSPWBZNUPLEM-HZHRSRAPSA-N 498.539 3.852 0 40 JHAB COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409208911 DEFXPWWXXUWJCQ-OVCLIPMQSA-N 482.693 3.782 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 409393404 WIAPWFXDZPHRNS-JTQLQIEISA-N 466.865 3.682 0 40 JHAB Cc1ccc(F)c(NC(=O)CN2CCC(c3nc(C)cc(Nc4ccc(F)cn4)n3)CC2)c1 585180213 FGVJCCBQZFMREW-UHFFFAOYSA-N 452.509 4.328 0 40 JHAB CN1CCC(CNC(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)CC1 643575851 QUEHAJGTBNLLJW-UHFFFAOYSA-N 452.599 3.697 0 40 JHAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1 1772595151 NMSQLEYPJWDOPD-ILBGXUMGSA-N 452.551 3.675 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)c1 2037931687 SJVXFQLWZJLJBV-HHHXNRCGSA-N 483.584 3.696 0 40 JHAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 1000183 SBBSBISWIJKQAZ-UHFFFAOYSA-N 464.332 3.741 0 40 JHAB CC(=O)Nc1c(Br)cc2c(c1Br)Cc1cc(N(CCO)CCO)ccc1-2 1592324 GUDGCGDGWUBEOJ-UHFFFAOYSA-N 484.188 3.532 0 40 JHAB CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2095235 BJAVXQJZSFDMRW-VFNWGFHPSA-N 462.502 3.725 0 40 JHAB biogenic COc1ccc(CNC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 2291419 PQIDFNFVMSCQSR-UHFFFAOYSA-N 481.512 3.882 0 40 JHAB CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccco3)c2=O)CCCCC4)cc1 2686487 OKKSEMOAPZCRHW-UHFFFAOYSA-N 493.585 3.791 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1 3308447 RPLJZGVVJGXYJJ-VWLOTQADSA-N 459.571 3.642 0 40 JHAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1 3350635 MPBMSNWTSQNFSM-UHFFFAOYSA-N 471.535 3.774 0 40 JHAB O=C(COc1ccccc1Cl)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 8673865 ZCZLOSUSJCMMSL-UHFFFAOYSA-N 477.995 3.918 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1S(=O)(=O)NCc1ccccc1 8751326 ZVJBKZWRUVXDAX-UHFFFAOYSA-N 463.559 3.853 0 40 JHAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n(C2CCCC2)c1C 9219700 ZBIRZQFEOIENRT-SFQUDFHCSA-N 488.679 3.852 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9245307 WDPXKNLAXDHHAH-UHFFFAOYSA-N 493.998 3.690 0 40 JHAB COc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 9292379 ISTLCVDVFVNDMS-MRXNPFEDSA-N 472.788 3.941 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)c(C)c1 9303109 WCVOBWUTFXHJJD-UHFFFAOYSA-N 466.592 3.954 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3cccs3)scc12 9381713 INWBMJRUPMQVRI-UHFFFAOYSA-N 469.544 3.875 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1 9427874 FLVKOXHQUSELAQ-UHFFFAOYSA-N 452.492 3.793 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)c2cc3cc(Br)ccc3oc2=O)ccc1Cl 9439661 RHKYMRBBQAZYPB-UHFFFAOYSA-N 485.743 3.712 0 40 JHAB C[C@H](OC(=O)c1cccnc1S[C@H](C)C(=O)NCc1ccccc1)C(=O)NCc1ccccc1 9447851 STPLRMAEAYLWIL-RBUKOAKNSA-N 477.586 3.740 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnc1-c1ccccc1 9507826 IOULGXVQMDOWRH-UHFFFAOYSA-N 485.635 3.870 0 40 JHAB COc1cc(/C=C/C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc(OC)c1OC 9568963 QYLJUWVKRFMXQQ-RUDMXATFSA-N 482.537 3.995 0 40 JHAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1nc(-c2ccccc2)cs1 9633471 GVEOXYZTJJBLJE-KRWDZBQOSA-N 499.614 3.781 0 40 JHAB Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 9850719 RITIIKAAJDLTNZ-VAWYXSNFSA-N 455.971 3.837 0 40 JHAB COC(=O)C1=C(CS(=O)(=O)c2ccc(CC(C)C)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 10273621 GBJIRKXMWOVOKX-NRFANRHFSA-N 476.982 3.793 0 40 JHAB CC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10402209 QTIOXRSQMHEBQM-NRFANRHFSA-N 470.591 3.776 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)COC(=O)c1cnc(C)cn1 11480935 BCQGWGXTBYESSF-UHFFFAOYSA-N 468.897 3.803 0 40 JHAB COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 12583299 LOOTXNFLIXCGNC-XBXARRHUSA-N 467.425 3.798 0 40 JHAB O=C(CCNS(=O)(=O)c1ccccc1Br)Nc1ccc(N2CCCCC2)cc1 12633017 MTVPNEWSHBXDKD-UHFFFAOYSA-N 466.401 3.747 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)CC1 12797095 YGFXAPYWZJRNQA-UHFFFAOYSA-N 463.409 3.517 0 40 JHAB Cn1c(-c2ccccc2Cl)nn(CN(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1=S 12884336 OBYMVYYHPBZRFC-AWEZNQCLSA-N 469.057 3.980 0 40 JHAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NCCc1ccc2c(c1)OCCO2 12973974 NTMCEJIXDDDDMG-UHFFFAOYSA-N 471.575 3.681 0 40 JHAB Cn1cnnc1CNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 13006722 MECSQXNMJKWSRT-UHFFFAOYSA-N 495.992 3.794 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 13030731 NUHCDWBGCBSRRE-RUZDIDTESA-N 462.598 3.891 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)CC1=O 13068816 SBHICOONXDIQBP-OAQYLSRUSA-N 460.530 3.941 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500673 SLFGHWIBSTZOOS-DEOSSOPVSA-N 496.612 3.618 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1 13507100 XFNODOCXPVDRDS-RUZDIDTESA-N 493.535 3.990 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc1OC 13567391 NEJANNTTWWYICT-HNNXBMFYSA-N 471.510 3.701 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1 13568118 BMHQLPMYHIRDQL-HUUCEWRRSA-N 467.551 3.637 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715655 UNWXQSVBNVMAMO-FQEVSTJZSA-N 467.994 3.681 0 40 JHAB O=C(Cn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)CCCC3)N1CCCCC1 13731617 ULWBGMNCJSGQMR-UHFFFAOYSA-N 461.591 3.588 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13895194 JUCIDPFOVJNXEL-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB CCN(CC(=O)Nc1ccc(OC)cc1)S(=O)(=O)c1ccc(Br)cc1Cl 14183243 KVBGSYSWELQGTN-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019058 SDVREOKIJZHXGU-CQSZACIVSA-N 471.970 3.994 0 40 JHAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(F)cc3F)ncc2S1(=O)=O 15731766 RXKMGDFLHIMOHT-UHFFFAOYSA-N 462.503 3.681 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](c2ccccc2)N(C)C)ccc1C 15918957 VFTKFPCIPGMPKX-JOCHJYFZSA-N 467.591 3.837 0 40 JHAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 16234874 XMKHNXSMZVUBBG-MRXNPFEDSA-N 462.579 3.527 0 40 JHAB COc1cc(/C=C(\NC(=O)c2ccccc2)c2nc3c(O)nc(=S)[nH]c3[nH]2)cc(OC)c1OC 16953111 MLZCQCBZBHPDFW-ZROIWOOFSA-N 479.518 3.675 0 40 JHAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)c1 17053496 UUEOMFVHCTWYOL-UHFFFAOYSA-N 499.531 3.658 0 40 JHAB COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CSc2nccc(C)n2)cc1=O 17143974 UQMADJFAMXDBBM-UHFFFAOYSA-N 480.468 3.785 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(Cc2cccs2)n1C1CC1 17273150 DJCWAPBXUYXHPF-UHFFFAOYSA-N 464.594 3.775 0 40 JHAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)c1 18173656 UMYDDVQLLJYNMT-XXMKCSCWSA-N 497.576 3.588 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19222068 YQBJJIVZYHXDRJ-HHHXNRCGSA-N 491.599 3.783 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(F)c(C(F)(F)F)c1 20016439 BHZRXKKDAOLUMA-SECBINFHSA-N 454.829 3.812 0 40 JHAB COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1 20171372 CVCSOOLOPJVYPU-RUDMXATFSA-N 490.423 3.816 0 40 JHAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccco4)cc3)nc2s1 21016872 ZQJWDCTZLNQTJN-UHFFFAOYSA-N 452.492 3.696 0 40 JHAB COc1cccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4cc(OC)ccc4OC)c3n2)c1 21663745 GGBFJZBPRFAEBP-UHFFFAOYSA-N 484.512 3.981 0 40 JHAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)C(=O)N1CCNC1=O 23274377 IJXZMQFDIIFOEN-CQSZACIVSA-N 457.943 3.532 0 40 JHAB Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3cccc(S(=O)(=O)NC4CC4)c3)c12 26062710 HWKVTLQYONCPGP-UHFFFAOYSA-N 454.533 3.953 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccn(COc3ccc(Br)cc3)n2)CC1 27972995 YACMQLASMHCRJT-UHFFFAOYSA-N 471.355 3.653 0 40 JHAB Cc1cccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)oc12 28232011 IENXLJVFNPPNGQ-AWEZNQCLSA-N 452.532 3.813 0 40 JHAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)c1 30878076 UMYDDVQLLJYNMT-XSZPGNIMSA-N 497.576 3.588 0 40 JHAB O=C(COc1ccccc1)NC(=S)Nc1cc(Br)c(O)c(Br)c1 32116573 KTSINJTYJDSGLK-UHFFFAOYSA-N 460.147 3.809 0 40 JHAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4C)c3N)c(C)o2)cc(OC)c1OC 33169954 MNLAPMKQSWQFCO-UHFFFAOYSA-N 492.536 3.767 0 40 JHAB CCCCN(C)c1ccc2nnc(CCc3nc(-c4cccc(Br)c4)no3)n2n1 33279864 YEMFAQVVUKAQBP-UHFFFAOYSA-N 456.348 3.958 0 40 JHAB CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 38203448 JQHKKYOIGRIICP-OAHLLOKOSA-N 476.320 3.586 0 40 JHAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O 39983368 ILCDHRIMQMOHOM-IVCQMTBJSA-N 471.504 3.882 0 40 JHAB C[C@@H]1CCCCN1C(=O)Cc1ccccc1-c1nn2c(CC(=O)N3CCCC[C@H]3C)nnc2s1 41127043 BHSDHCPZDAQKEN-QZTJIDSGSA-N 480.638 3.740 0 40 JHAB CCCSc1ncc(Br)c(C(=O)NCCC(=O)Nc2ccc(OC)cc2)n1 46086282 LOAWLOOYGDASNA-UHFFFAOYSA-N 453.362 3.508 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478485 FJZIOEDEVDSTIS-VWLOTQADSA-N 462.594 3.551 0 40 JHAB O=C(CCCn1cnc2ccccc2c1=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1 58028831 CIUDDGKCTTZWSE-UHFFFAOYSA-N 455.440 3.698 0 40 JHAB O=C(NCCc1ccn(-c2ccccc2)n1)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 58179844 PRXFZBLZDLLTRO-GOSISDBHSA-N 456.468 3.599 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 59515907 GPKJUTJXFDCQEC-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@@H](c2ccc(OC)c(OC)c2)CC3=O)cc1 64959181 DUYZUYHRDAAJLO-QGZVFWFLSA-N 490.512 3.734 0 40 JHAB Cc1cc2nn(CC(=O)Nc3cc(F)ccc3F)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226470 SKUMAEDQGJLNQS-UHFFFAOYSA-N 463.366 3.802 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1)c1cccc(F)c1 67896572 GOGCMUHYZQBJHR-ISKFKSNPSA-N 452.457 3.678 0 40 JHAB biogenic,in-vitro Cc1cc(CNC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)ccc1F 84090196 NPSITTZWNJUYFN-UHFFFAOYSA-N 452.452 3.619 0 40 JHAB COc1cccc(OC)c1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 95863093 SEQJYVOAXLVBDF-DEOSSOPVSA-N 462.590 3.851 0 40 JHAB COc1cc2c(cc1OC)CN(CCC(=O)Nc1ccc3c(c1)nc1n3CCN(CC(C)C)C1)CC2 96223142 ROTBWARAONTISA-UHFFFAOYSA-N 491.636 3.912 0 40 JHAB CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1 100027539 JGXCPHUZFMAUPC-GQNXPXPTSA-N 464.949 3.881 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)c1 100399034 XIZCUODCRSIDMH-LEOXJPRUSA-N 460.530 3.942 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4OCC(=O)O)[C@H]3C2=O)c(C)c1 102762617 IVMLNIBWUHXTQG-DSNGMDLFSA-N 472.497 3.818 0 40 JHAB CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@@H]2C)n1 208012538 QLPHOXTXAKOFMU-RDJZCZTQSA-N 462.602 3.698 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 222765039 FPIOKYZINDMKPN-CYBMUJFWSA-N 455.338 3.553 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223158732 TWUNPACBWBWOPM-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3cccc(Br)c3)n2)cc1 223637199 HKEWJPNCFRAFQZ-UHFFFAOYSA-N 466.357 3.860 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 223771695 UXJLFXDALOONNT-INIZCTEOSA-N 469.003 3.822 0 40 JHAB CC(C)Oc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223892391 RRZOREMJHAEHCP-UHFFFAOYSA-N 466.972 3.710 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCOC2CCCCC2)cc1OC 224057611 DSCJEHCIYYHQPJ-FXBPSFAMSA-N 456.539 3.923 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225062058 UIMFYSKDCFWEQT-OAHLLOKOSA-N 468.000 3.745 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 225390702 DIHGPFIEXOXDQR-WWPVKYPJSA-N 497.646 3.611 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)CC1 225461676 LCCCBJLDTHAMSP-UHFFFAOYSA-N 467.994 3.683 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225726687 ZPHWAWMEUVPENY-XMMPIXPASA-N 487.666 3.710 0 40 JHAB COCCN1C(=O)CO[C@H]2CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]21 257313660 UTOGUPKJSORWEC-UPVQGACJSA-N 458.986 3.757 0 40 JHAB CN(C(=O)OC(C)(C)C)[C@H]1CC2(CCN(Cc3ccc(OCCF)cc3)CC2)OC[C@]1(C)O 257337269 YSBWZGZVQUEMKL-URXFXBBRSA-N 466.594 3.776 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CSCC(=O)Nc2cc(C(=O)OC)ccc2Cl)c1 408585817 JTGXYIPOLGXRQG-UHFFFAOYSA-N 485.345 3.877 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Br)cc2)cc1Cl 408589726 FFIWLUPSEOTCIW-LLVKDONJSA-N 461.765 3.807 0 40 JHAB COC[C@H](C)NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 408626488 ZBGZZDRYSVZVJL-ZDUSSCGKSA-N 479.813 3.989 0 40 JHAB CCOC(=O)COc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1 408632744 KCXOZLUYHLRBOR-OCKHKDLRSA-N 485.518 3.649 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4c(C)cccc4C)cc3)C(=O)[C@@H]21 408653697 AJHDXISJGKPXHM-VOFXCDAESA-N 458.514 3.801 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 408702182 KYDHICZZRPEQGD-UHFFFAOYSA-N 470.572 3.892 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1 409206148 VQSOFSGIVKQNER-LBPRGKRZSA-N 459.337 3.683 0 40 JHAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 585270335 BPYMOQHZVAWTHY-MHZLTWQESA-N 472.601 3.987 0 40 JHAB Nn1c(SCCOc2ccc(Br)cc2)nnc1-c1cc(-c2ccccc2)[nH]n1 1640983187 ZHCREYHFVPLNKA-UHFFFAOYSA-N 457.357 3.983 0 40 JHAB CCC12CN(C(=O)c3ccc(OC)cc3)CC(CC)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O 785120 QHOUPFHXJUWWDC-UHFFFAOYSA-N 464.562 3.678 0 40 JHAB Cc1cccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)c1 891276 CYAMIDHGERQQOX-FQEVSTJZSA-N 465.575 3.986 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1223863 NNCAUFLDTFBUCZ-UHFFFAOYSA-N 491.569 3.718 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cc(C)on3)N(CCc3ccc(F)cc3)C2=S)cc1 1443885 IGKPDLNNQLTACG-FQEVSTJZSA-N 482.537 3.704 0 40 JHAB CCOC(=O)c1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)sc2c1CC[C@@H](C)C2 1892791 OUFFOERXZLNUMU-GFCCVEGCSA-N 486.619 3.734 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(C)n1Cc1cccs1 2661953 RRXPKQAWEQCGEL-FQEVSTJZSA-N 450.560 3.989 0 40 JHAB Cc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1 2729396 YOLAGABPAPHYKV-QFIPXVFZSA-N 472.570 3.979 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 3336057 SNOZUWOUMOFSFK-UHFFFAOYSA-N 459.332 3.651 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 3401193 MEHKOIHFGAWXBG-ZLOXQWCVSA-N 473.551 3.932 0 40 JHAB Cc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C(C)C)cc1Cl 3409390 MKDSKICOLRAQLZ-UHFFFAOYSA-N 468.978 3.823 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2OC)cc1 3632663 DQHSCEZPHWCMKS-UHFFFAOYSA-N 493.545 3.538 0 40 JHAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccco1 4356365 LGIORVGRNLSSMK-UHFFFAOYSA-N 464.906 3.597 0 40 JHAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4783602 CGMUHSNJRXPSSA-LRPKMPTCSA-N 490.508 3.923 0 40 JHAB biogenic,in-vitro COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6409669 UZUSJIPAOZYVSP-UHFFFAOYSA-N 452.624 3.674 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6462274 PBTBAGNDZZHPPS-SFHVURJKSA-N 487.557 3.558 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 9094890 IFMMTZKLSQJIOZ-HXUWFJFHSA-N 474.966 3.886 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 9128990 XAIVXVQJLSJABH-GOSISDBHSA-N 471.604 3.907 0 40 JHAB Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)NC(C)C)c1C 9224154 QLYLAKGIUBWBOK-UHFFFAOYSA-N 459.612 3.656 0 40 JHAB CN1c2ccccc2-c2nc(SCC(=O)Nc3ccccc3Br)ncc2S1(=O)=O 9301263 OKSHROOMVGTVNY-UHFFFAOYSA-N 491.392 3.775 0 40 JHAB CCn1c(CSc2nnnn2Cc2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9338183 QKJZMGYMYLHLDS-UHFFFAOYSA-N 497.650 3.558 0 40 JHAB COc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1OC 9366434 XYOMDAZJBKLQTI-UHFFFAOYSA-N 470.576 3.879 0 40 JHAB CC(=O)c1ccc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 9444479 JPFJSTXWMGWQEQ-QHCPKHFHSA-N 486.568 3.790 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccc3ccccc32)Cc2ccco2)cc1 9471090 LFNAQSGLYPRCCI-UHFFFAOYSA-N 465.575 3.940 0 40 JHAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9595135 JPOBUIYLWYWRBN-SFHVURJKSA-N 471.970 3.933 0 40 JHAB CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)cc1 9661222 GTIBFKBRYAJJEI-UHFFFAOYSA-N 487.495 3.865 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)sc(C)c1C 9666235 LVLBFEVGDGDARO-OAQYLSRUSA-N 463.943 3.601 0 40 JHAB COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(F)ccc21 9722954 NDVUZNMLFQCZDE-BZZOAKBMSA-N 491.610 3.794 0 40 JHAB Cc1[nH]nc(O)c1C(c1cc(Br)cc(Br)c1O)c1c(O)n[nH]c1C 9763716 OKFZYZMXVSKBRS-UHFFFAOYSA-N 458.110 3.572 0 40 JHAB CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 9782108 ZROURLOPGZEMEA-XMMPIXPASA-N 481.574 3.944 0 40 JHAB Cc1noc(C)c1C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 9788956 VCGOKVXUQZSHQW-UHFFFAOYSA-N 490.969 3.835 0 40 JHAB C[C@@H](CNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 9831275 ZOZFPGKXBXOOLV-FQEVSTJZSA-N 465.557 3.945 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)c3cccnc3SCC(=O)Nc3ccc4c(c3)OCO4)cc2NC1=O 10029407 XTHOPZRRJZTHNJ-ZDUSSCGKSA-N 492.513 3.513 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(OC)c1 10214764 PXUDJYVOCSDVJA-QFIPXVFZSA-N 470.547 3.753 0 40 JHAB CCOCCCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2ccccc2c1=O 10785875 VJTKVIKCUJNVOH-INIZCTEOSA-N 471.579 3.918 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCCCCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 11696150 KZDCEEMAUHCKJY-IBGZPJMESA-N 482.606 3.791 0 40 JHAB COc1ccc(CCn2c(SCCC(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 11807890 VHUQXVLSHIAQTE-CQSZACIVSA-N 487.647 3.810 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ccc(F)cc2)CC1 12552029 SSQKRRZHFVJOQE-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1 12605257 VRKIZIITCJTDJC-UHFFFAOYSA-N 452.941 3.950 0 40 JHAB COc1ccc(C(=O)Nc2ccnn2[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCCC1 12676824 BAWUZAHHSNQOOU-KRWDZBQOSA-N 454.552 3.538 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 12677142 PBVDURVVPOEZKA-HSZRJFAPSA-N 465.575 3.598 0 40 JHAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cccc(S(=O)(=O)NC2CC2)c1 12694899 UUJNUKDGUNNZMV-UHFFFAOYSA-N 476.558 3.695 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 13038013 LTAKZYOCTJANLW-LJQANCHMSA-N 455.624 3.634 0 40 JHAB COc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc1OCc1ccc(Cl)cc1 13100558 NENPTDCSWLFRJK-NRFANRHFSA-N 450.922 3.980 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O)c1ccc(-c2ccccc2)cc1 13117975 CWLILIALKXZOKY-WRHNGFHOSA-N 485.540 3.769 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495008 OWBMWNMGTOIHFK-HSZRJFAPSA-N 492.555 3.679 0 40 JHAB Cc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n12)CC[C@@H](C)C3 13499733 YUFQAMMHPFRPPO-GFCCVEGCSA-N 481.603 3.909 0 40 JHAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13508456 RLLOLZVEFARXMX-RUZDIDTESA-N 475.549 3.685 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508968 RNQXCNUSFIKWRU-AREMUKBSSA-N 489.551 3.724 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 13649105 USXBCXUTKCHVGO-UHFFFAOYSA-N 486.521 3.845 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1 13649813 LLUQMPMULDGTOL-UHFFFAOYSA-N 457.640 3.737 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 16711703 GNEFRFWTEVEZPR-FGGAIWKESA-N 464.612 3.829 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007431 DAAIHTVRGDDEGJ-XXBNENTESA-N 482.602 3.779 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F)C(=O)OC 20715176 HEHPGQKXRRVNBK-PZPSRYQVSA-N 454.449 3.553 0 40 JHAB COc1ccc(OCCN2CCN([C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 22089243 LNTAUYOHAKHLOK-QFIPXVFZSA-N 466.626 3.709 0 40 JHAB O=C(CCN1CCN(Cc2nc3ccccc3s2)CC1)Nc1ccc(N2CCCC2=O)cc1 22804712 ZZLFBZNONABWSI-UHFFFAOYSA-N 463.607 3.570 0 40 JHAB CC(C)Cn1nc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2c1=O 23936687 PDYKXCBVUPDDKP-UHFFFAOYSA-N 461.591 3.620 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc3ccc(C(F)(F)F)cn23)cc1 24143666 XKXZXUNACLSTCB-LBPRGKRZSA-N 487.529 3.554 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 24750489 RMBWODXMDOWBBB-RDJZCZTQSA-N 482.528 3.524 0 40 JHAB CCOc1c(Br)cc(Cl)cc1NCC(=O)Nc1ccccc1S(C)(=O)=O 25070670 WNJJUSLJKPJEPI-UHFFFAOYSA-N 461.765 3.955 0 40 JHAB COc1cc(N2C[C@@H](C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)CC2=O)cc(OC)c1OC 32450899 JVTJHBZEVXXFIR-HNNXBMFYSA-N 479.489 3.549 0 40 JHAB 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3.799 0 40 JHAB O=C(CNC(=O)c1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 2641962 ABQGXYGROWJYPW-UHFFFAOYSA-N 461.902 3.648 0 40 JHAB CC(=O)Nc1sc2c(c1C(=O)OCc1cc(=O)n3cc(Br)ccc3n1)CCCC2 2658848 YISQVJRANFMCKP-UHFFFAOYSA-N 476.352 3.713 0 40 JHAB O=C1[C@H]2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@H]2C(=O)N1c1ccccc1 4199901 RYSRMNZBRQVREE-AQNXPRMDSA-N 450.292 3.895 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC 8395996 RYFZUNMVSYRDIK-HAVVHWLPSA-N 495.601 3.869 0 40 JHAB COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1 8439085 HMGPGISLGULIIM-UHFFFAOYSA-N 489.509 3.740 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)sc(C)c1CC 8883566 ILOOCLJTPGOQGY-FQEVSTJZSA-N 499.589 3.506 0 40 JHAB CCn1c(SCc2nc3ccccc3o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8897824 PTGLQGRFOYTPOC-UHFFFAOYSA-N 458.565 3.511 0 40 JHAB C[C@@H](OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C(=O)NCCN1C(=O)CSC1=O 9220656 KRQDFAKHBDBWJS-CYBMUJFWSA-N 495.479 3.806 0 40 JHAB 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CCOC(=O)c1c(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)sc(C(C)=O)c1C 11914421 WNZZQBZHDQACEC-UHFFFAOYSA-N 453.520 3.796 0 40 JHAB CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(Cl)cc2s1 12140801 XQEVZDCFOXLOCK-UHFFFAOYSA-N 452.001 3.708 0 40 JHAB Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]2)c1C 12415083 NZAFSJVOWFLLJT-UHFFFAOYSA-N 497.520 3.969 0 40 JHAB Cc1ccc2nc3c(cc(C(=O)NCc4ccc5c(c4)OCO5)n3Cc3ccccc3)c(=O)n2c1 12421536 QQNNEQLHEOUFHX-UHFFFAOYSA-N 466.497 3.665 0 40 JHAB O=C(CSc1nccn1-c1cccc(Cl)c1)NC[C@H]1CN(Cc2ccccc2)CCO1 12506603 BOYVWOWBELZHDI-NRFANRHFSA-N 456.999 3.635 0 40 JHAB O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 12557632 HOYVGRIEYSDXLY-UHFFFAOYSA-N 474.945 3.637 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 12607435 ONWAARIJMJAZJS-UHFFFAOYSA-N 499.555 3.754 0 40 JHAB CN(CC(=O)OCC(=O)N(C1CCCCC1)C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 12648544 AUPMQNPJLDPGRR-UHFFFAOYSA-N 485.046 3.998 0 40 JHAB COc1ccc(Cn2nccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(OC)c1 12819191 KEYBREQXLCNZSB-UHFFFAOYSA-N 498.605 3.684 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc1 13010131 PCQNXNLQQSWIRH-UHFFFAOYSA-N 450.524 3.832 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028700 FIWGPNWCJXDROO-RXFWQSSRSA-N 493.583 3.768 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13031830 MFALZJTVPFORQX-AREMUKBSSA-N 486.620 3.887 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 13039228 LUNJGPJZLGBSNN-UHFFFAOYSA-N 455.624 3.560 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(F)c(Cl)c1)n2C 13041377 LXANYMQUNIPWGF-UHFFFAOYSA-N 466.966 3.968 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(N2CCCC2=O)cc1 13119746 RVNBCSDENOOOPZ-UHFFFAOYSA-N 469.607 3.949 0 40 JHAB NC1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)c2)S1 13128056 ATZHOYWAMSCNEB-OAQYLSRUSA-N 492.532 3.833 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2C(N)=O)C1 13147953 FVMDPFXSJRZMQC-SNVBAGLBSA-N 488.660 3.879 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504985 YISVVDIDODMMDC-SANMLTNESA-N 488.567 3.789 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506350 WMBGSIJDBVSTCU-VWLOTQADSA-N 490.629 3.744 0 40 JHAB O=C(CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)N1CCN(c2ccc(F)cc2)CC1 13579650 USZWXZWYXYJMOM-DHIUTWEWSA-N 479.577 3.722 0 40 JHAB O=C1[C@H]2C3C=CC([C@@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]31 13810197 LGSCZYAJYQFHDG-ABPJMCOGSA-N 467.308 3.721 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1 13843442 QJTCZDLAXAGZAI-JOCHJYFZSA-N 455.580 3.541 0 40 JHAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 14245826 PJIZOSUQCFRCFH-UHFFFAOYSA-N 479.389 3.634 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3cccs3)c12 16992781 XABBNWFZJFXFEJ-KRWDZBQOSA-N 484.578 3.897 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(NCc4ccccc4)nn3)CC2)cc1 17112916 IQDGODKOWZWVNV-UHFFFAOYSA-N 465.623 3.897 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 19236994 CMSWWTUWXJFMDN-IDIXZGLXSA-N 458.489 3.653 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1OC 20005115 GBVQYDFNEIIEBC-JOCHJYFZSA-N 472.607 3.600 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 20009450 ZMOUHJIKYKSMHQ-NRFANRHFSA-N 472.994 3.597 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(Br)cc2)CC1 20018673 AZRMCUJNJZAGFV-CQSZACIVSA-N 499.402 3.875 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)c(Cl)c1 20110822 LKBBUWCWPAMYCR-GOSISDBHSA-N 456.923 3.839 0 40 JHAB CC(C)C[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 20760202 XDVGEPILKNMMNB-RFFSZZMTSA-N 490.563 3.766 0 40 JHAB biogenic CCn1cc2nc(SCC(=O)NCc3ccccc3Cl)n(Cc3ccc(OC)cc3)c(=O)c2n1 20981677 IVBDVABGBZJBSC-UHFFFAOYSA-N 498.008 3.732 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 22246829 AOOVIRCRUFNPMJ-QFIPXVFZSA-N 452.576 3.552 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)Oc2ccccc21 22525642 CIEMFEHRUWMRPJ-GOSISDBHSA-N 475.419 3.570 0 40 JHAB CC(C)c1noc(CN2CCN(CC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)CC2)n1 22930900 SWUBADISZNOXMH-UHFFFAOYSA-N 485.592 3.802 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(Cc2noc(-c3ccc(OC)cc3)n2)CC1 22931183 ZYNMDYVZBXVVBA-QFIPXVFZSA-N 470.957 3.821 0 40 JHAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)ccc2c1 23936475 PCPAHOCKMIRIHS-MUUNZHRXSA-N 471.557 3.763 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 24831667 HZFHUNKGQCLHBZ-QHCPKHFHSA-N 469.538 3.639 0 40 JHAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)C1CCN(c2ccc3nncn3n2)CC1 24841533 QMKDMCJKSQTBKO-UHFFFAOYSA-N 481.354 3.680 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109521 WHZGLZLOYAVZIP-ZDUSSCGKSA-N 471.362 3.903 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 27050162 LNPKOWBYMMLMJD-NRFANRHFSA-N 475.614 3.785 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)cc1OCC 27091285 BQKZEEIAACBXFB-QGZVFWFLSA-N 485.606 3.656 0 40 JHAB O=C(CSc1c(F)c(F)c(F)c(F)c1F)Nc1cccc(S(=O)(=O)N2CCCC2)c1 32721649 CPUNVPHJBUVDJE-UHFFFAOYSA-N 466.453 3.897 0 40 JHAB Fc1ccc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)CC2)cc1 33414569 XLRPJYHOMWNCLC-UHFFFAOYSA-N 467.614 3.868 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(OC(F)F)cc3)C2=O)cc1OC 34700996 KJVHTMCTFJBHQY-LDADJPATSA-N 478.473 3.772 0 40 JHAB C[C@H](CCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)n1nc(C(F)(F)F)cc1C1CC1 36614901 ONJXBEQVPDURMY-CQSZACIVSA-N 470.517 3.836 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 44885359 QVQWMFKXXUHVIR-UHFFFAOYSA-N 487.025 3.692 0 40 JHAB COc1ccccc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57316681 RHJYJJJRZGNJPN-UHFFFAOYSA-N 461.868 3.742 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1 57328002 IKZWCHBDOXQJOF-UHFFFAOYSA-N 489.597 3.955 0 40 JHAB Cc1ccc([C@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301455 SVHLQHBDWQKAKM-INIZCTEOSA-N 473.495 3.958 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1OC 89350968 DAUVWTCBBPOUQK-UHFFFAOYSA-N 480.586 3.723 0 40 JHAB O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 89823028 NGQFHSDNUBHWCW-BEMRBHIHSA-N 487.512 3.969 0 40 JHAB Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc2oc(=O)ccc12 100929013 UPRNVWIIHVNBRL-KHODRUNXSA-N 467.477 3.878 0 40 JHAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)CC(=O)N3)c1 104105344 ILZLVOWCQIYQOW-UHFFFAOYSA-N 487.940 3.729 0 40 JHAB O=C1[C@H]2[C@H]3C=C[C@H]([C@@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@@H]43)[C@H]2C(=O)N1c1cccc(Cl)c1 217607538 KQWLFFVSDSKMKL-XAWFRAJHSA-N 467.308 3.721 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222406844 LSDZPJVEKWTBNL-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223168535 WEMJUYLQMAOOQA-JOCHJYFZSA-N 463.578 3.785 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 223509831 KSMSDRWEKURIOD-FQEVSTJZSA-N 497.592 3.574 0 40 JHAB Cc1cc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1N1CCCC1=O 223605324 NDFYMOTVZBOSNU-UHFFFAOYSA-N 468.579 3.948 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccccc2)cc1 223913050 WQGROUPHJRIPQO-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(OC)cc(OC)c1 223965013 KPZPYPGWZBSZCX-MRXNPFEDSA-N 493.398 3.789 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl 224135069 KVBXEGSFNFLCDG-UHFFFAOYSA-N 465.786 3.916 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224507091 CUFRZZQRTNWIGI-GQIGUUNPSA-N 494.419 3.578 0 40 JHAB COc1ccc(NC(=O)COc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCCCC1 224615041 YHORATCDHKREAT-UHFFFAOYSA-N 458.580 3.766 0 40 JHAB Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC2CCCCC2)cc1 224751829 IXNUOPXWUZWMAT-HUVFLSCGSA-N 479.621 3.502 0 40 JHAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O 224979834 QAJKXTYDXANHEO-GOSISDBHSA-N 460.581 3.705 0 40 JHAB Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1NS(=O)(=O)c1ccccc1 225040872 CMFAULJOGRUILH-UHFFFAOYSA-N 453.545 3.962 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225203571 JRQVNIIBFGRKKQ-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3cccc4ncccc34)C2)c1 257255193 KGMYCZIUWSOHSC-NRFANRHFSA-N 473.573 3.567 0 40 JHAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)oc(=O)n3C)C[C@@H]1Oc1ccccc1 257269140 MOSSFCZIPZVGJO-OZXSUGGESA-N 467.566 3.535 0 40 JHAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1 408551160 LRUQDFJHAILVLB-KGENOOAVSA-N 479.558 3.671 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4C)cc3C2=O)no1 408657174 GNMPBTTWRQYIRJ-UHFFFAOYSA-N 498.289 3.650 0 40 JHAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408664685 JMHRJLQKZIBRTD-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408665932 MUIUBPRUVFSFDS-UHFFFAOYSA-N 498.532 3.577 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408912996 JGYDBIPOONDJFN-UHFFFAOYSA-N 498.557 3.749 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)n2CC)cc1 409157034 HPTQWCWQCGCRIE-KRWDZBQOSA-N 497.621 3.684 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409164792 NWZFFOZXXDPPRG-UHFFFAOYSA-N 488.013 3.858 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c(C)c1 409184448 XBVJLZFAHVHUCF-UHFFFAOYSA-N 473.614 3.500 0 40 JHAB COc1cc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc(OC)c1OC 1364066 YRGOGNVMUAVUCT-MRXNPFEDSA-N 473.551 3.639 0 40 JHAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)cc1 1470263 UHHPZSHINQSXRR-CVGPFBNFSA-N 462.571 3.504 0 40 JHAB Cc1cc(C)n(C(=O)[C@@H](C)Sc2nnc(S[C@H](C)C(=O)n3nc(C)cc3C)s2)n1 1863851 WJEJROLLAKMOQX-ZIAGYGMSSA-N 450.615 3.807 0 40 JHAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)c1OC 2100105 JOBXOUIKFVEGHY-SQJMNOBHSA-N 459.546 3.813 0 40 JHAB biogenic O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccccc1Cl 3395731 USJJCNSXHLMLKW-UHFFFAOYSA-N 485.389 3.641 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c2ccccc2)sc2c1CCC2 5225256 HITDLQFUZNKDRU-GOSISDBHSA-N 486.590 3.740 0 40 JHAB biogenic CC(C)C[C@H](NC(=O)OCCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 5488069 XBSKULIIKCHTKP-GOTSBHOMSA-N 483.609 3.834 0 40 JHAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1 5981460 VQIHRCTZPHNBDU-GOSISDBHSA-N 476.023 3.897 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 6193134 ISEIASLCIPEGHP-JOCHJYFZSA-N 458.672 3.732 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 8400766 MJZHXIZWTIHABN-NQIIRXRSSA-N 487.670 3.904 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F 8684175 FOHCEMWNWDBGGA-SLEUVZQESA-N 465.316 3.779 0 40 JHAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3nc(-c4ccc(C)cc4)cs3)C2)c1 8715713 CWGNYTVUCCALPQ-SFHVURJKSA-N 450.516 3.906 0 40 JHAB Cc1cc(C)c(C(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1C 8824565 QTYSNOUNMQXXOW-UHFFFAOYSA-N 458.562 3.872 0 40 JHAB CN1CCN(c2ccc(NC(=O)c3ccccc3I)cc2Cl)CC1 8832646 PPQFGHAEEOFMTF-UHFFFAOYSA-N 455.727 3.949 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)NC2CC2)C(C)C)cc1 8879206 FMTUINWNBQPYBO-LOSJGSFVSA-N 481.593 3.673 0 40 JHAB biogenic CCOc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)ccc1O 9124696 OWJLULOYBRYCHP-JOCHJYFZSA-N 457.914 3.776 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCCC1 9125120 QUJCVZRHGRHBIK-UHFFFAOYSA-N 484.496 3.984 0 40 JHAB CCOc1c(Br)cc(CNCCSc2nnnn2-c2ccccc2)cc1OC 9249993 BXRKYRMSPPLORP-UHFFFAOYSA-N 464.389 3.714 0 40 JHAB CCc1oc2ccccc2c1/C=C/C(=O)N(C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C 9385744 QRSLFPCCVIKTNZ-ZGKFYVQTSA-N 455.580 3.840 0 40 JHAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)C1 9467901 IMAGKWKPRKQBIK-QKKBWIMNSA-N 451.543 3.780 0 40 JHAB Cc1ccc(C)c2sc(N(CCN(C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12 9505628 AOEQWJPEEGMOGQ-KRWDZBQOSA-N 492.692 3.723 0 40 JHAB CSc1ncc(C(=O)OCC(=O)NC(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1 9672158 NVUOXVDCOOPOFU-UHFFFAOYSA-N 460.531 3.606 0 40 JHAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9817681 OBQQXVSSEBPGQQ-NRFANRHFSA-N 461.653 3.880 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc(F)c4)n3N)cc2)cc1 9867986 AMKHXWCUFHFVRA-UHFFFAOYSA-N 492.536 3.790 0 40 JHAB CNS(=O)(=O)c1ccc(CNc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)s1 9910219 VETCBERLQCQYOQ-UHFFFAOYSA-N 491.708 3.994 0 40 JHAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(c5ccccn5)CC4)n3C)cc2C1 9949940 FGRIOBMWYZMGRB-KRWDZBQOSA-N 482.679 3.894 0 40 JHAB CCc1cccc(C)c1NC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973635 KYNNKBJKKGANSJ-UHFFFAOYSA-N 484.553 3.742 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)Nc1ncc(C(F)(F)F)cc1Cl 9980763 SJPQQPCCEFWWHU-UHFFFAOYSA-N 484.645 3.972 0 40 JHAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 10076340 UWZTZHAYHGVTMS-QGZVFWFLSA-N 455.001 3.918 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)c2C)cc1 10314696 HZOOBXNVVBXONO-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB CCN(CC)[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccc(OC)c1 10917367 HARFUUMQTYQJHM-DEOSSOPVSA-N 455.574 3.886 0 40 JHAB COc1ccc(/C=C\C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(C)c(=O)[nH]2)cc1OC 11854943 LGBUZNWWRMRPHT-NTMALXAHSA-N 477.546 3.970 0 40 JHAB CCC[C@H](CNC(=O)COC(=O)c1cccc(-n2cnnn2)c1)c1ccc(Cl)cc1Cl 12096595 FBOKQNVWEWUTME-OAHLLOKOSA-N 462.337 3.826 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 12497643 IGDYNVPJCWRFIT-VKDGWMQASA-N 456.564 3.699 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 12532896 FVLBSYRMCFZWFP-QHCPKHFHSA-N 493.585 3.660 0 40 JHAB COc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1S(=O)(=O)N1CCOCC1 12549509 NFXXVQGRRZASOE-UHFFFAOYSA-N 466.968 3.837 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 12556946 IOJOUFMIAUURIV-UHFFFAOYSA-N 451.548 3.815 0 40 JHAB CCOC(=O)c1sc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c(C(=O)OCC)c1C 12565753 DUGCVAYCWXWBHP-UHFFFAOYSA-N 485.461 3.807 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)ccc2C)c1 12604533 PUZYKTMFYXANMU-IQGLISFBSA-N 498.605 3.543 0 40 JHAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1C[C@@H](C)O[C@H](C)C1 12643826 YXVGQVREKQFYHW-ZACQAIPSSA-N 466.563 3.779 0 40 JHAB C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12733721 XWPACQPIGNODDM-CYBMUJFWSA-N 493.960 3.768 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C12CC3CC(CC(C3)C1)C2 12766905 OWSWEDDEEFETDE-ZFGQVMFLSA-N 488.650 3.580 0 40 JHAB O=S(=O)(CCN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(Br)cc1 12814934 DPAWZPJDMCQJCP-UHFFFAOYSA-N 452.351 3.585 0 40 JHAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1OC(F)F 12862069 BROPWPNPCQYPIN-UHFFFAOYSA-N 494.560 3.712 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)nc3ccccc32)cc1 12911894 HNZCKCCQERNNSI-UHFFFAOYSA-N 499.567 3.929 0 40 JHAB O=C(N[C@@H]1CCSc2ccc(F)cc21)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13000799 XEIGDTPLWUZZIU-LJQANCHMSA-N 452.548 3.719 0 40 JHAB O=C(c1ccccc1)N1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 13126475 LXDYNEHXAIOQDW-UHFFFAOYSA-N 477.586 3.511 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CCN(c3ccccc3OC)CC2)cc1 13504943 KHNTYACIIHTSLH-MHZLTWQESA-N 484.604 3.959 0 40 JHAB CCOC(=O)CN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1cccs1 13505928 JYQSAMBDNLCJCW-QHCPKHFHSA-N 486.615 3.810 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(OC)cc2OC)cn3C2CC2)CC1 13728745 SPQVPWCYRXZHMP-UHFFFAOYSA-N 494.567 3.887 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 14829224 GDBUHTJQSAUXIW-PMACEKPBSA-N 499.633 3.892 0 40 JHAB CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccccc1OC)S2 15009699 KFWLXDBUXHRVQI-OALUTQOASA-N 459.959 3.909 0 40 JHAB COc1cccc(N2C(=O)C[C@H](N3CCC(C4CCN(C(=O)c5ccc(F)cc5)CC4)CC3)C2=O)c1 15080653 KECMTOZOVWUYMJ-VWLOTQADSA-N 493.579 3.731 0 40 JHAB COC(=O)c1sccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 15606512 XOWGLCSTQOOKLW-UHFFFAOYSA-N 460.533 3.621 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(OCc3cc(=O)n4cc(Cl)ccc4n3)cc2)cc1 15865560 BDWCNJOSBAGXPI-UHFFFAOYSA-N 465.893 3.953 0 40 JHAB Cc1cccc(NC(=O)[C@@H]2SC(Nc3c(C)cccc3C)=C(C(=O)N3CCOCC3)C2=N)c1 18163327 FEKKWERVLUQMGF-JOCHJYFZSA-N 464.591 3.868 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)sc2cc(OC)ccc21 18229937 UTZROZCXDMSYLA-VHXPQNKSSA-N 485.587 3.886 0 40 JHAB CCCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19897799 YAGGHIRXZPAECI-XMMPIXPASA-N 480.536 3.988 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 20080226 SLAISXYDMPKPKA-XMMPIXPASA-N 493.656 3.708 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2Cc2ccccc2)c1 21622394 BQPOBRSDBLOLHL-LJQANCHMSA-N 451.596 3.899 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2)cc1C 22268540 QILMOIOYSAPPCT-QHCPKHFHSA-N 496.585 3.709 0 40 JHAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 22526823 VJDLNWZPHMBDGM-JOCHJYFZSA-N 484.574 3.665 0 40 JHAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)c1ccc(-c2ccccc2)cc1 22790958 MTRLJCWGJBBZFG-NRFANRHFSA-N 474.580 3.926 0 40 JHAB CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCN(CC)CC3)c(O)n2n1 22854447 XVMMCMDIXNSDSF-INIZCTEOSA-N 450.406 3.548 0 40 JHAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCCN(CC(=O)NC(C)(C)C)CC2)cc1Cl 22925546 JFJVAUDLRBKGEM-XMMPIXPASA-N 487.044 3.951 0 40 JHAB CC(=O)c1c(C)cc(C)c(CS[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C 25691244 LVRSYCIWHCASAJ-NRFANRHFSA-N 488.675 3.969 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)N3CCCCCC3)C2)cc1 26111294 YAUQMINHECRSIR-HXUWFJFHSA-N 499.633 3.751 0 40 JHAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(c2ccccc2O)CC1 26527649 NDBGVXSYPAWALN-UHFFFAOYSA-N 471.966 3.809 0 40 JHAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(-n3ncnn3)cc2)cc1 27750168 LLBRANUFZPHIRJ-UHFFFAOYSA-N 453.458 3.965 0 40 JHAB CC1=C[C@@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 30881640 SATCLIAXUOBNHO-VABKMULXSA-N 455.647 3.683 0 40 JHAB biogenic,in-vitro CCOC(=O)[C@H]1[C@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772209 WZSATTMCUDKXNP-TZBSWOFLSA-N 455.507 3.645 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 33028439 SWTHDSNCRDUPTK-ZEQRLZLVSA-N 452.986 3.822 0 40 JHAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 33937272 CMSCSGARONMOKD-JBRSBNLGSA-N 494.640 3.833 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc3ccccc13)CC(=O)N2 40400013 NKHHTVPNBBCZHZ-INIZCTEOSA-N 455.474 3.740 0 40 JHAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(OC)c(Cl)c3)c2c1=O 48988043 VHALCGQASOPTGR-UHFFFAOYSA-N 466.925 3.812 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C)cc4)cc3)CC2)cc1 57317176 WGIUAOITWKCFHJ-UHFFFAOYSA-N 459.546 3.984 0 40 JHAB CC(=O)Oc1ccc(-c2ccc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cc2)cc1 58347445 XPHNRZJXENNGDE-UHFFFAOYSA-N 464.543 3.732 0 40 JHAB O=C(COc1ccc2oc3c(c2c1)CCCC3)NCCc1ccc(OCC(=O)NC2CC2)cc1 59800583 NQSAZBXLDXOOPA-UHFFFAOYSA-N 462.546 3.707 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1cccnc1Cl 67255509 YGCUXYFQGWKZOP-UHFFFAOYSA-N 461.334 3.524 0 40 JHAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 95117097 PWAOPXIBVDCZSN-NRFANRHFSA-N 474.966 3.934 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 95481491 CRFLPKDXODINNQ-RPWUZVMVSA-N 485.500 3.810 0 40 JHAB O=C1CNC(=O)N1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 96455201 MZULIBLTJFKIGH-VTVWDSEISA-N 464.472 3.640 0 40 JHAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC 101143018 YJAKPLZWVGSHMP-JOCHJYFZSA-N 459.506 3.658 0 40 JHAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 103769358 HVMBBMCYZIQFID-NVXWUHKLSA-N 491.139 3.535 0 40 JHAB COc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)cc2)cc1 222418693 SJXAFAXJGJLGNL-ZTMVYBORSA-N 458.514 3.868 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222518975 YCDSRXXDPHNACB-KRWDZBQOSA-N 494.057 3.567 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCOc1ccccc1Cl 223502025 FTXMUZQCIXXTDQ-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB O=C(NCCOc1ccccc1Cl)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224229760 FQQHQOMYMYHTSP-HSZRJFAPSA-N 486.977 3.633 0 40 JHAB C[C@H](CNC(=O)CCCN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1 224678817 JYFFCRKBVOTEIP-MRXNPFEDSA-N 453.402 3.915 0 40 JHAB C[C@H](CNC(=O)CCCN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1 224727437 CVCXZASJQOYZPF-MRXNPFEDSA-N 453.402 3.915 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccccc1Br 224815616 XXMKDYZCVHJOEL-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)ccc21 225083880 LDNQQTAFLWYOKB-UHFFFAOYSA-N 474.391 3.794 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225116488 GHUGNNSQMUOJKF-SFHVURJKSA-N 461.609 3.883 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O 225130301 LHLSMYSDBMGZMF-ZDUSSCGKSA-N 450.973 3.960 0 40 JHAB Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)c1 225719567 MCWQTTPAEFHTET-UHFFFAOYSA-N 458.565 3.823 0 40 JHAB C[C@@H]1Cc2ccccc2N1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225858343 CIOGAIFXAXISTD-CQSZACIVSA-N 492.026 3.563 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)ccc1OC 226045961 GBNQQIJPQLFQRR-UHFFFAOYSA-N 472.567 3.733 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1C[C@@H](c2ccccc2)[C@@]2(CCCC(=O)N2)C1 257330031 XMMJFWGDLSFCPJ-RBJSKKJNSA-N 471.605 3.625 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)sc2c1CCC2 408629986 LTGLCKHQTACHJF-UHFFFAOYSA-N 471.000 3.780 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408643813 RXOWXHIYXXBSLS-STZQEDGTSA-N 460.530 3.887 0 40 JHAB Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc(Br)c1Cl 408647422 SPOAKLKSBJYSKN-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB CCOc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)N1CCCC1 408699762 ZEFLBHZIADEKDL-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 408701307 VYNALAITFVKNEK-UHFFFAOYSA-N 450.944 3.800 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1C 409027487 CWXSIPRDHHXBHP-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 409028935 UUUAPUCQJNCGOC-UHFFFAOYSA-N 493.025 3.954 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ncccn2)n[nH]1 409154042 JQAOWCJYKVEWRQ-OAHLLOKOSA-N 480.381 3.759 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)O)C1=O 409358663 MSTBZPJBJGVLNZ-CAOOACKPSA-N 460.895 3.787 0 40 JHAB Cc1cc(C)cc(C(=O)N2CCO[C@@]3(C2)C(=O)N(CC2CCOCC2)C[C@H]3c2ccccc2)c1 585106859 JWZQLKAFTAZHHQ-LBNVMWSVSA-N 462.590 3.567 0 40 JHAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)c(C)c1 585270915 DMSYCNIOSHPPPH-NDEPHWFRSA-N 468.638 3.810 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cscn3)CCO2)ccc1Cl 585283918 FOWKLTBRUIGJJM-QHCPKHFHSA-N 478.014 3.798 0 40 JHAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCCn3cncn3)ccc21 643572420 COFPIIMBHZBKAN-UHFFFAOYSA-N 468.646 3.873 0 40 JHAB Cc1ccc(CC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cc1 643579020 OZQRHQWGCZWWBV-UHFFFAOYSA-N 464.606 3.844 0 40 JHAB O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056226743 YXFFXTYQKDRHDC-IFMALSPDSA-N 470.438 3.660 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OCC 726210 RCVBENWXGNYSHE-YMSBRDKKSA-N 487.581 3.678 0 40 JHAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(OC)cc1 1352718 GGZBUZKFFZEGAW-FQEVSTJZSA-N 478.549 3.784 0 40 JHAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1 2317528 IZJIAYRRKGURBE-UHFFFAOYSA-N 463.284 3.995 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1F 8710086 MBXGVEXHDJBUGO-UHFFFAOYSA-N 476.508 3.554 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCC(C(=O)N2CCCCCC2)CC1 8750128 GUZIRVMLQHINEA-UHFFFAOYSA-N 484.647 3.828 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)CC2 8764337 IVOQQUJEYUJPOX-DEOSSOPVSA-N 473.573 3.699 0 40 JHAB biogenic CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 8772446 CDMFVGHHLSMURZ-IBGZPJMESA-N 452.580 3.533 0 40 JHAB CN(Cc1ccccc1N1CCCC1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8777448 GDWYEKGKOGAXRB-HMMYKYKNSA-N 467.635 3.958 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N(c1ccccc1)C1CCCCC1 8945507 WDHBFADUTRXBED-QHCPKHFHSA-N 472.655 3.657 0 40 JHAB COCCCn1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc2c(=O)n3ccccc3nc21 8994980 MSBFADHGHLLWEW-UHFFFAOYSA-N 458.562 3.781 0 40 JHAB CC(C)OCCCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O 9054072 WZYUGOFJIIQLDW-UHFFFAOYSA-N 475.636 3.754 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccccc4C=C[C@H]32)cc1 9065514 PBSCYMQJDLIEHS-VPBXCIAMSA-N 450.494 3.968 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 9284206 IPPWNJCGJNLQLK-UHFFFAOYSA-N 463.490 3.558 0 40 JHAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc12 9427583 MHPOBGKHWSFQGC-CQSZACIVSA-N 475.592 3.986 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2ccc(N(C)C)cc2)cc1 9429353 HXVGUQQIAODQJH-VWLOTQADSA-N 488.588 3.635 0 40 JHAB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9467226 WGDVJAWKOQYGQK-UHFFFAOYSA-N 458.971 3.955 0 40 JHAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 9467688 DNEDTMZJDSULON-UHFFFAOYSA-N 462.959 3.693 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9539456 HSORARCPESFXQG-IRXDYDNUSA-N 478.640 3.793 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 9666762 HEHHSUKHJNQCPW-MUUNZHRXSA-N 498.539 3.670 0 40 JHAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)c1 10273754 IBPAHGBLAWZEMK-AREMUKBSSA-N 460.555 3.719 0 40 JHAB COc1ccc2c(CCNC(=O)CSc3nnnn3-c3cccc(C(F)(F)F)c3)c[nH]c2c1 11689926 ZEDRKIVDUJOAQF-UHFFFAOYSA-N 476.484 3.622 0 40 JHAB NC(=O)[C@@H](OC(=O)COc1c(I)cc(Cl)c2cccnc12)c1ccccc1 11747190 WLNWQYNWNYDPEB-KRWDZBQOSA-N 496.688 3.641 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1 12062718 GZEHCOUUYMDRKD-UHFFFAOYSA-N 458.927 3.623 0 40 JHAB COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(F)cc2F)cc(OC)c1OC 12361848 AYXGQPJCFFQHBS-OAQYLSRUSA-N 464.490 3.586 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 12534185 XVTHNSPAJVASEX-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(=O)NC12CC3CC(CC(C3)C1)C2 12541129 LVAJWOHAQPMNFI-DPDSROAVSA-N 496.629 3.795 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1 12764248 VTNYTJWURAEBIO-UHFFFAOYSA-N 496.614 3.794 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3F)CC2)c(C)c1 12905401 GWLQIIFFHVEELY-UHFFFAOYSA-N 464.628 3.893 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc2c(c1)OCCO2 12993326 GVXFUNMYOQUOIP-AWEZNQCLSA-N 482.961 3.528 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(S(C)(=O)=O)cc1)CC2 12993975 MZIGKFBWUJNMRV-SANMLTNESA-N 480.586 3.694 0 40 JHAB C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13058961 CEYMLQYEHODYCO-AWEZNQCLSA-N 476.904 3.659 0 40 JHAB C[C@@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C(=O)Nc1cccc2ccccc12 13061617 WBDJVYACFLPPFB-BZQUYTCOSA-N 477.542 3.714 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(Cc4ccccc4OC)s3)CC2=O)cc1 13517732 FDHJXQPKTVLGNM-INIZCTEOSA-N 452.536 3.528 0 40 JHAB Clc1cccc(N2CCN([C@@H](c3ccncc3)c3nnnn3CCc3ccccc3)CC2)c1 13561825 JTCXIRYRRVURLQ-DEOSSOPVSA-N 459.985 3.876 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)c(OC)c1OC 13567299 QMFMLDKVHNEFAD-INIZCTEOSA-N 467.547 3.871 0 40 JHAB Cc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13612190 AOMSERAQLJPATG-UHFFFAOYSA-N 498.576 3.850 0 40 JHAB O=C1C[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1CCc1c[nH]c2ccc(Cl)cc12 13944718 ZBHTULRPVFJVNQ-SFHVURJKSA-N 468.960 3.700 0 40 JHAB C=CCN1C(=S)N[C@@H](c2ccc(OC(F)F)c(OC)c2)C(C(=O)Nc2cc(C)on2)=C1C 14240841 WKBWGTGKPDWCHJ-SFHVURJKSA-N 464.494 3.923 0 40 JHAB CS(=O)(=O)NC1(CNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCCCC1 14249107 KDZMJVMJBJOMAO-NRFANRHFSA-N 492.041 3.570 0 40 JHAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1Br 14796522 PQOPLOAUQGNGRU-CQSZACIVSA-N 455.349 3.936 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 16837252 UIMJNURYWOOMQK-HUUCEWRRSA-N 488.587 3.738 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)C(C)C)cc1 17729734 MYSPCPJJRGUSOK-HSZRJFAPSA-N 469.559 3.889 0 40 JHAB biogenic CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cccc(N2CCCC2=O)c1 19481127 XCSPEKMWGZBIJW-IBGZPJMESA-N 479.577 3.853 0 40 JHAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)s1 20309933 AZAKDBKSCOEDSD-CYBMUJFWSA-N 485.953 3.931 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(C)c1Br 20493016 FPOSSVWVBVVKPZ-UHFFFAOYSA-N 491.367 3.674 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(CN2CCCC2=O)n1-c1ccccn1 21442621 CSTCUGSOSVJTHI-MRXNPFEDSA-N 460.563 3.938 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)OCc1cc(Cl)c2c(c1)OCCO2 21836580 XQFKSAAHMMDGQR-UHFFFAOYSA-N 460.939 3.895 0 40 JHAB CCc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 22998417 KXRSLPLQDVJWRR-UHFFFAOYSA-N 453.564 3.609 0 40 JHAB CCOc1ccccc1-c1noc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)n1 23126924 ZHRPWUUPPFYREG-UHFFFAOYSA-N 468.513 3.903 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)Nc2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)cc1 23909454 BNKYUEMIHNTOAE-OAQYLSRUSA-N 464.957 3.556 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)n2)c1 29266551 KHGUYAJUSKAMEO-FQEVSTJZSA-N 464.547 3.995 0 40 JHAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 30854491 GLERQOJCINKMBZ-UHFFFAOYSA-N 452.979 3.770 0 40 JHAB COC(=O)CNC(=O)c1nn(-c2cc(Cl)ccc2Cl)c2c1Cc1cc(OC)c(OC)cc1-2 32096727 NPYKDWMUBCXOKT-UHFFFAOYSA-N 476.316 3.670 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c1 32640231 POEYMZOGUVLEGC-WOJBJXKFSA-N 478.039 3.666 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640851 ZTECALKXCFYQMX-SJLPKXTDSA-N 497.436 3.741 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H](C)c3nc4ccccc4[nH]3)ccc2Cl)C[C@@H](C)O1 32738345 ZCRGFAHDZNOAMP-QLFBSQMISA-N 476.986 3.505 0 40 JHAB O=C(CCn1ccnc1)Nc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)c1 32935150 PRUDKKXRFUDJQI-INIZCTEOSA-N 496.365 3.666 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 35900392 HPVLVWRGINXZCD-RBHHUKDOSA-N 460.530 3.879 0 40 JHAB Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[nH]c(Nc2ccc(Oc3ccccc3)cc2)n1 36235497 JLEUVXOPSWRBRL-UHFFFAOYSA-N 456.506 3.908 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)cnc2c1-c1ccccc1 38829726 BVLWQYSUNOINSP-UHFFFAOYSA-N 455.562 3.809 0 40 JHAB CSc1nnc(CCCNC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)n1C1CCCC1 39983302 HJXUHVJHUQAHKX-SFHVURJKSA-N 455.628 3.834 0 40 JHAB COCc1nn2c(ncc3c(=O)n(Cc4ccc(OC)c(OC)c4)ccc32)c1-c1ccccc1 40396402 ZJADIYOXWDCXGN-UHFFFAOYSA-N 456.502 3.923 0 40 JHAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C(=O)C4CC4)CC3)o2)cc1 40488399 KYQQMFFDUYSULR-UHFFFAOYSA-N 469.538 3.681 0 40 JHAB CCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 44803555 FRKWTHGAPPBLOG-IBGZPJMESA-N 463.557 3.733 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)sc(C)c1-c1ccccc1 46585906 YMAMRVRIGIMJRP-UHFFFAOYSA-N 491.525 3.932 0 40 JHAB 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O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)c1ccco1 13507402 AIVBMACMYTWKMD-HSZRJFAPSA-N 480.952 3.891 0 40 JHAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 13583315 RTMTYILUYKFCFV-JXMROGBWSA-N 487.625 3.909 0 40 JHAB COc1ccc(/C=C/C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 13811163 FGTNCKWHWQAHFC-QPGLYAHGSA-N 464.381 3.687 0 40 JHAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N1CC=C(c2ccccc2)CC1 14117344 DDIPWPAFKILBKG-LJAQVGFWSA-N 465.553 3.992 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)c1 14212142 SFBOUTZUJVPYFN-GOSISDBHSA-N 469.494 3.700 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CCC[C@@H](C(=O)N4CCOCC4)C3)ccc21 14333969 BVIWZKHWNYMUSK-VQTJNVASSA-N 462.594 3.712 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2ccc(F)cc2Br)c1 14635625 MXLVIHFWEMGLAV-UHFFFAOYSA-N 472.380 3.937 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)c1C 15019080 SGMJOIZEFHFRQK-MRXNPFEDSA-N 451.552 3.649 0 40 JHAB COc1ccc(-c2cc(C(=O)N(C)C3CCCCC3)n[nH]2)cc1S(=O)(=O)N1CCCCC1 15860836 CMODBXGCHCPIIH-UHFFFAOYSA-N 460.600 3.665 0 40 JHAB COc1ccc2cc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)c(=O)[nH]c2c1 15936097 FSXACQMHHAOYGC-XMMPIXPASA-N 460.486 3.935 0 40 JHAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 16695062 DGYZSAYNFFZRKQ-KSJZQUJJSA-N 461.562 3.740 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 16954578 BEVHMEUHPOWTKK-UHFFFAOYSA-N 458.561 3.638 0 40 JHAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053562 UQAHNWFDAPWMNP-UHFFFAOYSA-N 483.488 3.613 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3c(C)cccc3C)cc2)cc1 17857233 JXQJVAZGPXHFTO-UHFFFAOYSA-N 451.548 3.781 0 40 JHAB CCCCS(=O)(=O)Nc1cc2c(C(=O)OC)c(C)n(S(=O)(=O)CCCC)c2cc1C 19923864 SMGQFAOXJJWCLH-UHFFFAOYSA-N 458.602 3.565 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)c(C)c1 20013122 FDFQZZAINOCUQJ-INIZCTEOSA-N 453.402 3.872 0 40 JHAB COc1ccc([C@@H]2CSCCN2C(=O)Cc2c(C)c3ccc(OC)c(OC)c3oc2=O)cc1 20733565 PUDOKNOSWSCIIE-FQEVSTJZSA-N 469.559 3.986 0 40 JHAB O=C(NCc1ccccc1)C1CCN(C(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 22885083 YRHYAQNAQAUXJU-JIKPSSBFSA-N 477.649 3.749 0 40 JHAB O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCC[C@H](C(F)(F)F)C1 23241043 WLPUVHNNZGIFDS-BBRMVZONSA-N 483.350 3.793 0 40 JHAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1C 24608790 ZKASGZTUJKCAAQ-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccccc1 27062040 NRTLDFCGDUSBKF-JOCHJYFZSA-N 459.502 3.847 0 40 JHAB CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OC)cc3)on2)N2CCOCC2)cc1 28296083 WKHUVSDXPRKQGY-QHCPKHFHSA-N 451.523 3.552 0 40 JHAB O=C(c1ccc(O)nn1)N1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1 29800301 JCCCKTDQNHJWOB-UHFFFAOYSA-N 459.369 3.631 0 40 JHAB CCCCS(=O)(=O)Nc1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 32926223 SURJDPZGLGOECW-UHFFFAOYSA-N 471.988 3.567 0 40 JHAB COc1ccc(C(C)=O)cc1CC(=O)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 32931137 LVDBAWOYHAJZGC-FQEVSTJZSA-N 462.468 3.939 0 40 JHAB CN1c2ccc(Cl)cc2-c2nc(SCC(=O)Nc3ccc(F)cc3)ncc2S1(=O)=O 33039626 ZOCGUQWAFWRXFF-UHFFFAOYSA-N 464.931 3.805 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OC(C)C)c([N+](=O)[O-])c3)C2=O)o1 33783614 XKSJTDAORKZPMF-AUWJEWJLSA-N 463.830 3.508 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3ccccc3F)C2=O)o1 34834373 OJMQZDMPSCJNBZ-UNOMPAQXSA-N 450.422 3.877 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OCC 38752548 NXALJEWMCFVUNL-UHFFFAOYSA-N 474.623 3.651 0 40 JHAB CCCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H](C)c1ccc(Cl)c(Cl)c1 40151440 MLAGHECGBBSGPT-OAHLLOKOSA-N 472.438 3.773 0 40 JHAB C[C@H]1CCCCN1C(=O)Cc1ccc(-c2nn3c(CC(=O)N4CCCC[C@@H]4C)nnc3s2)cc1 41126955 DMQKRNNRGGWECW-ROUUACIJSA-N 480.638 3.740 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(Br)cc1 44791337 MEIYOGDSAWGDSJ-UHFFFAOYSA-N 491.860 3.918 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2C)no1 57358850 GCTVEUFOJWMVMA-UHFFFAOYSA-N 464.522 3.653 0 40 JHAB CC1CCN([C@@H](C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)CC1 58163164 DQJVNZHHJXETAN-ROUUACIJSA-N 456.052 3.611 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)c1 67694974 XMMSBKVGHXXUPF-UHFFFAOYSA-N 485.949 3.582 0 40 JHAB CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)N4CCN(c5ccccc5)CC4)c3)c2)n1 71768233 RYKQOCHZGPMUEO-UHFFFAOYSA-N 457.538 3.577 0 40 JHAB O=C1CCSc2ccc(C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)cc2N1 97985859 OLMSPDSVONNPBD-LDADJPATSA-N 453.545 3.587 0 40 JHAB CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 100454628 DOFXRFAFGHWUTP-ROUUACIJSA-N 458.946 3.694 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)cc1 101467527 ACSUSBRSRKQLKL-RONBOSOKSA-N 488.540 3.579 0 40 JHAB CCOC(=O)Nc1ccc2c(COC(=O)C34C[C@H]5C[C@@H](CC(NC(C)=O)(C5)C3)C4)cc(=O)oc2c1 101468498 NVGIVFPWIDWTIE-AALNIOGOSA-N 482.533 3.880 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1Cl 102305355 SXKGAJJVHSUYHJ-HXUWFJFHSA-N 461.971 3.567 0 40 JHAB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@@](C)(C(=O)C1)C3(C)C)CC2=O 102811189 DJVURJSKRPFLKP-IAFDGEETSA-N 458.643 3.960 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccccc1 106709369 SQMADVFDQJVNCC-WQLSENKSSA-N 454.245 3.559 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222473488 CREWRVRBHYBWQN-XMMPIXPASA-N 487.666 3.710 0 40 JHAB Cc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224358113 ACTDTDINRZMTKA-UHFFFAOYSA-N 468.978 3.525 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 224476305 CMMFWWICDSIWDQ-CQSZACIVSA-N 475.061 3.873 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 224669217 BTMCFOWBIPNJSJ-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1C 224759027 ZRYRWNQBUINOPS-UHFFFAOYSA-N 496.585 3.807 0 40 JHAB CC(C)c1ccccc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224833692 RQJSTFFYOPFREW-UHFFFAOYSA-N 457.640 3.878 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(C)(=O)=O 224947171 WRNHAMGGAQGWJP-UHFFFAOYSA-N 451.976 3.744 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1)Nc1ccccc1 225513533 SXKLUPQRCUOZJP-LOSJGSFVSA-N 468.586 3.938 0 40 JHAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225542043 ZLVLNNWQLTUFHS-OAHLLOKOSA-N 492.960 3.588 0 40 JHAB CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225752865 ZAXUIUIHRNTOBK-UHFFFAOYSA-N 492.582 3.982 0 40 JHAB CCNS(=O)(=O)c1cc(C(=O)Nc2c(C)cc(Br)cc2CC)ccc1OC 226044969 QCOUWQWGLGTKEY-UHFFFAOYSA-N 455.374 3.879 0 40 JHAB O=C(c1ccccc1Cn1ccnc1)N1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1 257216268 CTUHTMZWQDYKIA-DEOSSOPVSA-N 466.589 3.538 0 40 JHAB C[C@]1(O)CN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)CC[C@@H]1Oc1cccc(Cl)c1 257248529 JEBHNKHNCBMYAD-UGKGYDQZSA-N 465.333 3.722 0 40 JHAB Cc1ccsc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257342000 ZMRJDFPFMYRORW-HSZRJFAPSA-N 465.015 3.609 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1 260741118 GFGHXOFVSYHQLX-MHECFPHRSA-N 466.559 3.837 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260808223 HGAYOCJLUNNLML-IIBYNOLFSA-N 464.584 3.525 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 261084509 RXBRBFMYOWNUCZ-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NCC(C)C)cc2)CC1 408609374 SSYXQLQZINZXRQ-LJQANCHMSA-N 494.057 3.699 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408637954 AWUFFXGUVUFCTL-JOAZAEOSSA-N 482.536 3.511 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 408652338 CHIIACULOASGEY-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc(C(F)(F)F)c1 408657947 KGBHAWDJZPOHIU-RTBURBONSA-N 472.419 3.957 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2C)cc1 408679987 XKAZTALHBREASI-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1 409057379 PAHAOCQEVQOAHC-KSYIGNPDSA-O 463.355 3.774 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c2cc(Br)ccc21 409130170 IMXBLAHICYAGTO-IUXPMGMMSA-N 480.384 3.611 0 40 JHAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 409346235 NASLMMBXHXDYKW-UHFFFAOYSA-N 454.552 3.999 0 40 JHAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4ccc5c(c4)CCC5)CCO3)n2)s1 643550864 QFCJLLDNTUUTSQ-FQEVSTJZSA-N 456.593 3.841 0 40 JHAB Cc1nn(C)cc1CCC(=O)N1C[C@H]2OCCCCCCCCN(C)C(=O)c3ccccc3O[C@@H]2C1 643582323 SKPZPPDIHBUKOB-CLJLJLNGSA-N 496.652 3.762 0 40 JHAB COCc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2 643584205 IPEWMVUNLMUYLD-UHFFFAOYSA-N 460.574 3.852 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)c3ccccc3Cn3cccn3)C2)cc1 1848355751 CUSWALFFQPOYQA-OAQYLSRUSA-N 468.561 3.999 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 903459 MWHJHDZTGCTDEJ-FQEVSTJZSA-N 487.029 3.921 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 2620377 AOAXDZAGNFQETM-UHFFFAOYSA-N 470.391 3.992 0 40 JHAB COC(=O)C1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)CCC4)CC1 2652978 XNOKVNIOTUWJNT-UHFFFAOYSA-N 497.642 3.748 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 2938174 AFNMSHQVIJBAQC-QFIPXVFZSA-N 487.419 3.997 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)NC[C@@H]1CCCO1 3484717 FWXXAAXRTATONF-AWEZNQCLSA-N 473.595 3.852 0 40 JHAB CC[C@H](C)c1ccccc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 3553510 XBBFLKLBQPFCTI-KSEUIEODSA-N 458.580 3.882 0 40 JHAB COc1ccc(C(=O)Oc2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)cc2OC)cc1 8606302 AXDVGYOZZNSGES-UHFFFAOYSA-N 464.478 3.577 0 40 JHAB CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc3ccccc3c2)nn1C 8635474 ZWEGHDMMPGTGRY-WWNPGLIZSA-N 452.624 3.748 0 40 JHAB biogenic,in-vitro COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@H]13)CC2 8762943 KVFNXTACKHFLKO-JYPROHJWSA-N 455.595 3.908 0 40 JHAB CC(C)c1ccc(-c2nnc(NC(=O)c3ccc(CCNS(C)(=O)=O)s3)s2)cc1 8763051 XKZJWOHQBWORRH-UHFFFAOYSA-N 450.611 3.734 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(C)=O)sc(C)c1CC 8883564 ILOOCLJTPGOQGY-HXUWFJFHSA-N 499.589 3.506 0 40 JHAB COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)N2CCCC2)cc1 9156429 VEXAUDUHFAGRIP-NGIPLVLYSA-N 497.661 3.661 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc21 9203893 ZEAQNDXKXWGNQE-UHFFFAOYSA-N 463.559 3.717 0 40 JHAB Cc1cccc2sc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)nc12 9218041 KRDWJMJWDIPCJN-UHFFFAOYSA-N 451.957 3.531 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NC[C@@H]3COc4ccccc4O3)nnc2-c2cccnc2)c(C)c1 9221013 LQSWDSSKDLYYRM-HXUWFJFHSA-N 487.585 3.994 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCO4)cc1 9242261 UEGFKJVKJYZWGV-UHFFFAOYSA-N 496.570 3.517 0 40 JHAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(Br)c(Cl)c1O 9263353 ACUXPGYLFDWKKR-MDWZMJQESA-N 451.729 3.977 0 40 JHAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 9284025 MHAWXGQNRPMWMM-GOSISDBHSA-N 484.496 3.504 0 40 JHAB CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 9355033 NZJCIWPVVMYYEL-VPBXCIAMSA-N 468.509 3.801 0 40 JHAB Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(CC(C)(C)C)nc2n(C)c1=O 9382360 BWAHPXXBRDKEIH-UHFFFAOYSA-N 452.502 3.927 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 9417078 QRLWYRRCHYIKEQ-YADHBBJMSA-N 476.602 3.916 0 40 JHAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 9515693 KXPZFIXOCZPQTL-GOSISDBHSA-N 486.244 3.753 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(C)cc2C)c2ccccc21 9519561 KAMCHEXEJVEMPM-UHFFFAOYSA-N 455.580 3.539 0 40 JHAB COc1cc(C)c(CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)cc1OC 9579322 RIUJUFLXUVMFFT-UHFFFAOYSA-N 476.595 3.514 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2cccc3ccccc23)c1 9661689 WBIOLQFZXHIYRP-UHFFFAOYSA-N 497.617 3.724 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 9666622 OFMNKKXLNWWIBJ-HNNXBMFYSA-N 455.898 3.848 0 40 JHAB CCn1c(CN(Cc2cccs2)C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 9730998 UWXIZZGBUOVSAN-KRWDZBQOSA-N 462.641 3.549 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc(OCC)c1OCC 9907751 QNPYXRKERPDCAL-UHFFFAOYSA-N 472.538 3.758 0 40 JHAB Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c1nc1n2CCCN1C1CCCCC1 10252409 JWXLXQHXWDXTQH-UHFFFAOYSA-N 462.381 3.795 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)C1=O 10376720 ASDNYZKOCAGKTO-LJQANCHMSA-N 494.038 3.833 0 40 JHAB Cc1cccc(-n2ncc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)c1C 12237766 IQJIVDNSMXGOAA-UHFFFAOYSA-N 455.562 3.680 0 40 JHAB CCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]2)c1 12415084 WZOMHALQBXHTLS-UHFFFAOYSA-N 497.520 3.915 0 40 JHAB COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C 12424152 GORVIDADGPZIBA-UHFFFAOYSA-N 486.512 3.562 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1Br 12548473 BUUAXTCIGDGINK-UHFFFAOYSA-N 453.358 3.931 0 40 JHAB O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12559691 ORUYFTMNFSEBOU-UHFFFAOYSA-N 465.362 3.530 0 40 JHAB O=C(CN(CCO)CC(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(F)(F)F)cc1 12565247 KQMQHQJBKNKKHC-UHFFFAOYSA-N 463.378 3.596 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)C2=O)cc1OC 12805701 IPWYHWZXLFJKFX-OZXSUGGESA-N 493.585 3.747 0 40 JHAB C[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc2c(c1)CCCC2 12889431 TZBKCMCULGKHIJ-AWEZNQCLSA-N 451.491 3.596 0 40 JHAB Cc1ccc(-c2cc(NC(=O)COC(=O)CNC(=O)c3cccc(F)c3)n(-c3ccccc3)n2)cc1 13072484 CEVBBWNXTFZESA-UHFFFAOYSA-N 486.503 3.899 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1C(=O)NC(C)C 13681676 WMMIMPCZEHHIDC-UHFFFAOYSA-N 457.017 3.699 0 40 JHAB COc1cc([C@@H]2CC(O)=Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O 13682698 UVVWEJUTUZVANM-IBGZPJMESA-N 498.543 3.942 0 40 JHAB COC1(OC)[C@@]2(Cl)C[C@@H](C(=O)n3c(=O)oc4ccccc43)[C@]1(Cl)C(Cl)=C2Cl 13764684 MTSGMNVZCQREMW-KHQRDOKYSA-N 453.105 3.902 0 40 JHAB Cc1nc(NC(=S)NC(=O)c2ccc(I)cc2)ccc1Br 14275584 UWGPVRPEAXJGAT-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 14867988 OFKLBCMYOXVFEF-UHFFFAOYSA-N 485.631 3.660 0 40 JHAB C/C=C/c1ccc(OCC(=O)Nc2ccc(OCC)c(S(=O)(=O)N3CCCC3)c2)c(OC)c1 15788258 SJEKRVNHGFSNPI-XBXARRHUSA-N 474.579 3.929 0 40 JHAB Cc1cc(NC(=O)[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2)no1 16745204 DFBCZWFUNDVTLT-QFIPXVFZSA-N 483.546 3.694 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 19867884 AUAGJMRECONWMD-UHFFFAOYSA-N 471.623 3.705 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(Cl)cc4)CC3)C2=O)c(Br)c1 20057873 CHYPJWOVISFKPR-LJQANCHMSA-N 462.775 3.865 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC 20110613 ZWURITSIIHRAJH-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB Cc1ccc(C(=O)NCC(C)(C)N2C[C@H](C)O[C@H](C)C2)cc1S(=O)(=O)Nc1ccc(F)cc1 21060554 MVWAFFWEJWKTED-HDICACEKSA-N 477.602 3.553 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)COC(=O)c1ccc(COCC(F)(F)F)cc1)c1ccccc1 21593456 OUVJIXIBZJRPIQ-FQEVSTJZSA-N 461.440 3.562 0 40 JHAB O=S1(=O)CC[C@@H](N2CCN(Cn3nc(-c4sc5ccccc5c4Cl)oc3=S)CC2)C1 23247969 WCMDAQIVVGTKHA-CYBMUJFWSA-N 485.056 3.503 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)Oc1ccccc1C(=O)c1cnn(-c2ccccc2)c1 23392280 ZLDJGYFJKDVVJN-UHFFFAOYSA-N 468.512 3.719 0 40 JHAB CC(C)c1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(F)cc1 24565718 IFIHVXJGESEMTC-UHFFFAOYSA-N 450.514 3.822 0 40 JHAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613631 SZNRTHCRQFYIHP-UHFFFAOYSA-N 454.951 3.977 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 24746367 KPHMAXYTKMLBLS-UHFFFAOYSA-N 485.556 3.748 0 40 JHAB O=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1sccc1S(=O)(=O)N1CCCC1 25857167 HWDVFNIUHFPDIX-UHFFFAOYSA-N 487.481 3.958 0 40 JHAB CC(=O)N1CCc2cc(NC(=O)[C@H](NC(=O)c3ccccc3Br)C(C)C)ccc21 26901639 YQXVCSUZDDHJLI-HXUWFJFHSA-N 458.356 3.751 0 40 JHAB C=C/C(=C\C=C/C)S(=O)(=O)N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 27530765 GBOYMIQVSAXCCB-VMTHIEPVSA-N 468.619 3.687 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccccc1F 30754177 WRIPBTOOJRCAJM-UHFFFAOYSA-N 494.441 3.795 0 40 JHAB COc1ccc(-c2nc(C)c(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)s2)cc1OC 32820407 XEGPDAPGTSQGBN-UHFFFAOYSA-N 487.603 3.589 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccnn3Cc3ccco3)cc2)cc1 32988114 SDBIBSDNSLRYLA-UHFFFAOYSA-N 480.546 3.675 0 40 JHAB CCOC(=O)c1c(NC(=O)CCNC(=O)c2ccoc2)sc(C(=O)Nc2ccccc2)c1C 33151851 QEPNWSVMWWIYTM-UHFFFAOYSA-N 469.519 3.837 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)C2=O)o1 33674535 OAHTYUVEMXUVMM-AWNIVKPZSA-N 483.252 3.679 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3cccc(F)c3)C2=O)o1 33740981 PYBBRNWXLFRGNO-ODLFYWEKSA-N 495.419 3.785 0 40 JHAB COc1ccc(OC)c([C@@H]2C(C(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)=C(C)Nc3nnnn32)c1 36067934 KRPKSALHTIZSKG-WJUSGVQTSA-N 455.559 3.983 0 40 JHAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@H]3Oc4ccccc4O[C@@H]3C)nc12 36716140 XSIIXSZYAUNHJU-VGSWGCGISA-N 483.590 3.507 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)CC2)cc1 40088175 TXGSKICXYVUDLV-UHFFFAOYSA-N 468.362 3.630 0 40 JHAB O=C(c1ccccc1)N1CCN(Cc2ccccc2CN2CCN(C(=O)c3ccccc3)CC2)CC1 40156908 UIHDOQHSNQHKCQ-UHFFFAOYSA-N 482.628 3.603 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccnc4)nc23)cc1 40484815 HINBMSVPTNNDPQ-UHFFFAOYSA-N 467.485 3.527 0 40 JHAB Cc1ccc(C)c(N2CCN(C(=O)c3nnn(-c4ccc(Br)cc4)c3C)CC2)c1 51317458 QAGAWEZPXMWEKD-UHFFFAOYSA-N 454.372 3.917 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4c(OC)cccc4OC)cc3)CC2)cc1 57317194 RSNIENQWBCDDDA-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 57643009 ROJSESFOAUEROD-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB Cc1ccccc1[C@@H]1CN(CC(=O)N(C)C[C@H]2CCCN(C(C)C)C2)C[C@H]1c1csnn1 57774162 ODUTYYZIAAVEMR-AKIFATBCSA-N 455.672 3.608 0 40 JHAB Cc1ccc([C@@H](N[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 62269834 UHHMMTIJDGHBLL-YADARESESA-N 499.658 3.784 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)N1CCCc2ccccc21 67218904 AYPBUUGBEHGAFZ-UHFFFAOYSA-N 486.919 3.846 0 40 JHAB O=C(N[C@H](c1ccccc1)c1cc2ccccc2o1)c1ccc(S(=O)(=O)N2CCOCC2)o1 72276911 ZCXDDWKUSHEEBB-HSZRJFAPSA-N 466.515 3.566 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 101164210 CVGXZYIYKNASFO-UHFFFAOYSA-N 459.959 3.621 0 40 JHAB C[C@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222720064 UPRKDJUYFZDIBP-HNNXBMFYSA-N 452.960 3.535 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 222862503 XLNQJIWSQHAUFT-UHFFFAOYSA-N 494.613 3.885 0 40 JHAB C[C@@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223296639 ASZQYLJRQFBOMB-ZDUSSCGKSA-N 462.971 3.822 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(=O)N1CCCC1 223593144 NHSAEDPBIVAXBU-UHFFFAOYSA-N 498.605 3.925 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223598159 VRUSEOQTVSPASZ-UHFFFAOYSA-N 482.602 3.840 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O 223680539 QSXCEIJVUPUZOE-UHFFFAOYSA-N 483.428 3.708 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(C)c2)cc1C(=O)N1CCC(C)CC1 224165287 JYVKMFLEDDBQIY-UHFFFAOYSA-N 460.596 3.541 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 224262055 BJMSKDWOCQQDEU-FQEVSTJZSA-N 494.373 3.922 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc2O1 224489925 PZCDDQUXDBETTN-OAQYLSRUSA-N 488.606 3.529 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCc1ccc(Cl)cc1)O2 224492072 AZKXDJNJHXJZKO-QHCPKHFHSA-N 470.978 3.964 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224643540 CNMFGYDIQKZYSN-FQEVSTJZSA-N 473.639 3.520 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224718840 WKXUONDLRAEEKP-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224823896 IXTBNFWQIXAYPM-GOSISDBHSA-N 494.057 3.612 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)ccc21 225105525 CYDCOBPGZRVLRM-UHFFFAOYSA-N 473.620 3.572 0 40 JHAB Cc1ccc(C(=O)N2CC[C@]3(C2)CN(c2ccccc2)C(=O)CO3)cc1NCc1cccnc1 257265537 LZAYXNVQULVWQK-MHZLTWQESA-N 456.546 3.650 0 40 JHAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cccc(Cl)c3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257332539 XXTNYMWSUMISGE-CVDCTZTESA-N 473.976 3.553 0 40 JHAB Cc1nccn1Cc1cccc(C(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(CCCC(=O)N3)C2)c1 257340843 ZHTDNAHSFUKLDB-HFZDXXHNSA-N 464.516 3.797 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc3c(c1)sc(=O)n3C)O2 260902871 XRPZEPIOEDWHQC-OAQYLSRUSA-N 495.582 3.503 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(C)(=O)=O 408604738 HZLXNYBHLNXKOU-UHFFFAOYSA-N 451.976 3.581 0 40 JHAB O=C(O)CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2I)CC1 408610765 SBTOWWQFNAYCAU-LJQANCHMSA-N 496.320 3.794 0 40 JHAB O=C(O)COc1c(Br)cc(Br)cc1CNc1cccc(C(=O)O)c1 408613997 XEQHRLLWSOSRSM-UHFFFAOYSA-N 459.090 3.985 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408667062 PZYMUWNADPJLPJ-ZNJVELJLSA-N 488.540 3.745 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1 408811125 LWNHMADHGVTFCC-DLBLZJNESA-N 471.582 3.598 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)C2CCCCC2)cc1OC 409005211 SDZBAXLRNRLPGA-UHFFFAOYSA-N 481.014 3.997 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409226020 RGPUWFXIBYTQDH-ZDLGFXPLSA-N 490.331 3.920 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 409271005 SOFLFMCIQOTWQS-UHFFFAOYSA-N 495.601 3.514 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)cc1 409390256 KJGKWNDZLFYYLH-UHFFFAOYSA-N 466.559 3.850 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCn1ccc2ccc(Br)cc21 524732690 JJYCQWNVSZGGTK-NYDSKATKSA-N 468.351 3.630 0 40 JHAB COc1ccc(CN(C)C[C@]2(O)CCN(Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)cc1 585271320 WKXLXOIGFJUHGE-MUUNZHRXSA-N 478.637 3.656 0 40 JHAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccc(O)cc1 604404316 BZYPWHRRKLECBI-VWLOTQADSA-N 455.514 3.646 0 40 JHAB biogenic COc1ccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cc1 643575682 ZVHOITOLYQUHSW-UHFFFAOYSA-N 466.578 3.615 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1 883752 ANEMZFVUEIKVLD-UHFFFAOYSA-N 491.470 3.774 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12 2616522 JABNCRKZCMYJMV-UHFFFAOYSA-N 489.022 3.728 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2638451 JFTPVVMDAFMNCC-UHFFFAOYSA-N 475.621 3.797 0 40 JHAB O=S(=O)(c1ccccc1)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)CC1 2661798 RLBRWSYDRVKLFI-UHFFFAOYSA-N 497.690 3.677 0 40 JHAB COc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 3221235 ZLAWIKLQDHGHSR-UHFFFAOYSA-N 482.558 3.620 0 40 JHAB O=C1CN(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)c2ccccc2N1 3340589 NMXOKLHJCMERMR-QFIPXVFZSA-N 499.552 3.857 0 40 JHAB COc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 8763795 YCPKQTYBCGCOGF-UHFFFAOYSA-N 472.906 3.829 0 40 JHAB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCCOC)ccc1OCc1ccccc1 8859252 XMMRROLPFDHRLU-JOCHJYFZSA-N 456.564 3.647 0 40 JHAB CCc1ccc2nc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)CC3)sc2c1 8893975 PWJWNOSRFCZDMS-QFIPXVFZSA-N 498.674 3.669 0 40 JHAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccccc3Br)sc2c1 8904302 YNELBZCGVNGTND-UHFFFAOYSA-N 450.339 3.972 0 40 JHAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2sccc2[C@@H]1c1cccs1 8924236 NNESRGJVEFJYGI-OAQYLSRUSA-N 492.619 3.758 0 40 JHAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]c(=O)c12 8943359 RELBPQUJKGHWJI-AWEZNQCLSA-N 488.635 3.551 0 40 JHAB CC(=O)[C@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9087759 RJYNYXRVPJSOJH-CHQSNSNVSA-N 453.473 3.783 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)C1=O 9127795 DGJMCNPBIADVFG-MHZLTWQESA-N 470.529 3.821 0 40 JHAB CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 9166063 SKMDVYIUSMYINZ-GGPKGHCWSA-N 460.575 3.859 0 40 JHAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9209897 WQZLLYQIRHNZTI-LRSLUSHPSA-N 455.518 3.889 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H](C)NC(=O)c3cccc(C)c3)cc2)cc1 9224151 KZKUWXQRXLPYHL-SFHVURJKSA-N 451.548 3.861 0 40 JHAB C[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9289779 JFLIGSBDIAJZJJ-OLZOCXBDSA-N 487.969 3.808 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2ccccc2Br)ccc1C 9339000 MKTXIDWGGFLGOM-UHFFFAOYSA-N 454.390 3.839 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)CC1 9355804 ACQOBWNQYXFFGS-FQEVSTJZSA-N 495.601 3.612 0 40 JHAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 9431955 XVKXRKQNGZLXJV-YHAMSUFESA-N 462.477 3.567 0 40 JHAB C[C@@H](NC(=O)CN(C)CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1 9469634 LBZDQQYFZZKLBZ-MRXNPFEDSA-N 479.408 3.578 0 40 JHAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9500936 MQMYYOPPCYKSJC-HNNXBMFYSA-N 498.074 3.952 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1 9580222 IWUKLEVKYAHYNH-UHFFFAOYSA-N 487.556 3.843 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(C(=O)Cc2ccccc2)c2ccc3oc(=O)sc3c2)c1 9590618 HBGYYNKWPWRPTQ-UHFFFAOYSA-N 485.539 3.836 0 40 JHAB O=C(COC(=O)c1ccc2ncsc2c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9635584 IBFRHGBISPIUTG-UHFFFAOYSA-N 465.453 3.947 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 9640858 ZRWHBTONCAVWFY-DVECYGJZSA-N 479.602 3.986 0 40 JHAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NN1C(=O)NC2(CCCCC2)C1=O 9646130 DMJVHJFVPCFFEL-UHFFFAOYSA-N 482.610 3.693 0 40 JHAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1 9951280 NYZHKWLRXOPTTN-OPAMFIHVSA-N 486.981 3.984 0 40 JHAB CCOc1ccc(NC(SCC(=O)Nc2ccccc2CC)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973833 NNJGEKSFGWIECB-UHFFFAOYSA-N 496.589 3.694 0 40 JHAB O=C(NCCCN1CCCCCC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 10111301 JWWZEIUFRRIXNV-UHFFFAOYSA-N 456.052 3.901 0 40 JHAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1C 10130439 HUMLERLODIJUHJ-YADHBBJMSA-N 461.470 3.778 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 10296276 UIXNVVFOKMCLIH-UHFFFAOYSA-N 484.530 3.568 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O 10785308 XBKOJQQTLNDIGE-UHFFFAOYSA-N 487.578 3.580 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c5c(cccc35)CC4)CC2)cc1 11002833 DQWMUTGJZGZBRS-UHFFFAOYSA-N 450.560 3.986 0 40 JHAB C[C@@H](OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 11443888 UCMNXSMCCHNTRC-SECBINFHSA-N 456.904 3.525 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11450538 HYORRYHZBFCWAP-LBPRGKRZSA-N 463.408 3.792 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 11558984 KLXNPZJENYNPSF-UHFFFAOYSA-N 452.532 3.775 0 40 JHAB Cc1ccsc1CN(C(=O)c1cc(=O)c2cc(Cl)ccc2o1)[C@H]1CCS(=O)(=O)C1 12062561 YYXFMOIBUQXHLE-AWEZNQCLSA-N 451.953 3.646 0 40 JHAB CC(C)(C)c1n[nH]c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)n1 12257320 PPHBLTHSCLSTHW-UHFFFAOYSA-N 453.524 3.814 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n3nc(-c4ccco4)nc3c3c4c(sc32)CCCC4)cc1 12388974 WPIICTGFTNPBRH-UHFFFAOYSA-N 475.530 3.892 0 40 JHAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NCc1ccco1)c1ccccc1F 12487805 JFEKVXWUTXSHDH-JOCHJYFZSA-N 471.554 3.896 0 40 JHAB O=S(=O)(/C=C/c1ccccc1)N1CCN(Cn2nc3c(Cl)cc(Cl)cn3c2=S)CC1 12549255 HDOGWUDDIKWAJZ-IZZDOVSWSA-N 484.434 3.748 0 40 JHAB CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 12588596 SYCNMWMSMRRTNN-UHFFFAOYSA-N 450.601 3.805 0 40 JHAB C[C@@H]1C[C@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)C(=O)O1 12596795 UPRUTSBVOCHTOS-UZLBHIALSA-N 484.603 3.515 0 40 JHAB Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 12603730 SQPMDSIFHHDEPO-UHFFFAOYSA-N 456.593 3.696 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 12748956 FPMKMLKIFHVISF-INIZCTEOSA-N 483.546 3.751 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 12752719 BJLITZAUWPEEHS-UHFFFAOYSA-N 482.558 3.564 0 40 JHAB COc1ccc(NC(=O)CN(C)C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 12753412 UKWPVSAUNJSTPX-KRWDZBQOSA-N 467.469 3.614 0 40 JHAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 12788595 VFNJHGJICUYMJO-IVCQMTBJSA-N 480.565 3.999 0 40 JHAB C[C@@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)Nc1cccc2ccccc12 13061610 WBDJVYACFLPPFB-SGANQWHYSA-N 477.542 3.714 0 40 JHAB O=C([C@@H]1CN(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2O1)N1CCOCC1 13163773 OTHPOGJJSGCVDM-DEOSSOPVSA-N 462.477 3.885 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 13495691 ILUCWYDJYUVILF-LADGPHEKSA-N 492.580 3.839 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501502 SWRQXSCLHMDQTM-YIXXDRMTSA-N 492.620 3.916 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1c1ccc2c(c1)OCO2)[C@@H]1C(c2ccc(Cl)cc2Cl)=NO[C@H]31 13817001 OLCDLDOHLHKIAI-KYOIVAJCSA-N 471.296 3.897 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)N2CCOCC2)cc1 14079301 YISSKLMDYFUGPQ-MHZLTWQESA-N 497.599 3.805 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccnc2SCC(F)(F)F)c(C)n1[C@H]1CCS(=O)(=O)C1 14246061 GKEFTAJSEZHMPD-AWEZNQCLSA-N 490.525 3.554 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 14247020 HSDIGDWVHUKOOM-VOTSOKGWSA-N 499.951 3.817 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3OC)cc2Cl)CC1 14271646 NMCHJZJKUPBRJX-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 15536318 ZFASWWVHBXSDOB-JOCHJYFZSA-N 482.506 3.790 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)cc1C 15576744 LWIZWECFEYTGLU-QHCPKHFHSA-N 484.618 3.839 0 40 JHAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1)N1CCN(c2ccccc2)CC1 15673595 VOOVDEUCMXNMAU-GOTSBHOMSA-N 474.605 3.761 0 40 JHAB biogenic,in-vitro CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 15894326 DMKSVUSAATWOCU-KLYHJYOPSA-N 466.958 3.917 0 40 JHAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=S)N2C[C@@H]2CCCO2)cc1 15932247 XELZJSZRTIHEDS-XZOQPEGZSA-N 480.634 3.825 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15971655 KNWXXYNKIWCVMG-ANARSLNQSA-N 476.536 3.644 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 16228384 NOGAZYCXNFTFEB-UHFFFAOYSA-N 480.615 3.846 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c(C)c1 16644268 XKDMGSFRUHWGCM-UHFFFAOYSA-N 483.678 3.978 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)C1 17167172 ZZYOKZREJKPNAT-GASCZTMLSA-N 457.527 3.586 0 40 JHAB CCCCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OCC 19807956 PQBCWIDLXNZPPK-PXLXIMEGSA-N 479.558 3.869 0 40 JHAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(I)cc1 19893530 GQWGKCIYTXJMJE-QPJJXVBHSA-N 461.347 3.561 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1Cl 19931694 GIOKSCBOIHBPGF-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 20020677 JBHSCDUTNHINBC-MRXNPFEDSA-N 488.537 3.900 0 40 JHAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1 20021539 STDACODQUVZHQR-KRWDZBQOSA-N 450.626 3.907 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)cc1 20455660 HPRMHJAVEBTJEO-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n(-c2nc3c(F)cccc3s2)n1 21685538 LQFJJCHAHLMWQU-UHFFFAOYSA-N 485.566 3.966 0 40 JHAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4cc(Cl)ccc4C)nnc3nc2O)cc1 22721013 ITQGESBQHYJYPC-UHFFFAOYSA-N 454.943 3.817 0 40 JHAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 25330000 DSJUJHCZHHEOTL-UHFFFAOYSA-N 453.539 3.585 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CN3CCN([C@H](C)c4nc5ccccc5s4)CC3)n2)cc1 26890582 CSQWPYCEPPXBJG-QGZVFWFLSA-N 460.611 3.994 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1 32640244 SAUFFRQQBHAVFS-RBUKOAKNSA-N 464.012 3.670 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1 32848135 GLSAJQBVUPIMMB-HSZRJFAPSA-N 482.968 3.597 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3cccc([N+](=O)[O-])c3)C2=O)o1 34793034 SVZCRVRYQKOANP-UNOMPAQXSA-N 477.429 3.646 0 40 JHAB CCN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1 39985354 FTJHFQUOUVILMX-UHFFFAOYSA-N 479.440 3.941 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)C1 40148943 CINSHLBIJUCDEQ-YCLVNLAJSA-N 473.658 3.957 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(c3ccc(-c4ccc(C)c(C)c4)nn3)C2)CC1 48990545 MWPZWHCHSGWMEA-QFIPXVFZSA-N 450.583 3.779 0 40 JHAB O=C(Cn1nc2c(SC3CCCCC3)nccn2c1=O)Nc1ccccc1Br 49008972 MSKQXIUKYPOXIG-UHFFFAOYSA-N 462.373 3.717 0 40 JHAB Cc1cc2nn(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)n2c(N2CCc3ccccc3C2)n1 57505827 YFYFHFSFSZCDJK-UHFFFAOYSA-N 456.550 3.524 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57607689 QPNYOGDELIEZOF-QFIPXVFZSA-N 476.556 3.652 0 40 JHAB COc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(C)CC4)cc3)cc2c1Br 57719344 VMBHXBZMHHBVMD-UHFFFAOYSA-N 457.372 3.663 0 40 JHAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 59816887 GGJMTMGXIXEZGJ-TYNCELHUSA-N 479.459 3.500 0 40 JHAB CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)C1 62575403 JADSVPVEQUWCLX-PPHZAIPVSA-N 498.624 3.529 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C)c(C)c3)Oc3ccccc32)cc1 64986241 XUIPXQQWAKAINM-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1ccccc1F)C(C)C 72191538 WCERUGGTYBCKPT-HXUWFJFHSA-N 499.568 3.993 0 40 JHAB Cc1cccn2cc(-c3cccc(NC(=O)c4c[nH]c(=O)n(Cc5ccccc5F)c4=O)c3)nc12 77099868 FIDIWFZZWUWYOE-UHFFFAOYSA-N 469.476 3.599 0 40 JHAB CN1CCN(C(=O)C[C@H](c2ccco2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96113843 XSNPSHZSXOSYGK-GOSISDBHSA-N 474.513 3.760 0 40 JHAB biogenic CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OC)cc3)CC2=O)cc1 138581658 ZEOGNKAZUOXJHV-LJQANCHMSA-N 482.533 3.577 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 222477293 NKWQYOPVNFRIFZ-CQSZACIVSA-N 453.764 3.953 0 40 JHAB CCOc1ccc(N(CCCC(=O)n2cc(C(=O)OC)c3ccccc32)S(C)(=O)=O)cc1 222637137 VAGPNSBVOOMHPS-UHFFFAOYSA-N 458.536 3.713 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 222919897 SQLIXJANCPPBJU-HNNXBMFYSA-N 450.988 3.871 0 40 JHAB Cc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)s2)cc1 222963667 GOEHBNVDWIJZRY-UHFFFAOYSA-N 472.577 3.727 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223052257 VYQLZIJQYJQJTN-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB CC(C)Oc1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 224524054 PJGKWUXWJNQOOZ-UHFFFAOYSA-N 473.639 3.542 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 224537349 MVHKUMQVYLPDLS-XMMPIXPASA-N 473.639 3.542 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225062155 SOTKQIYATUQVKE-MRXNPFEDSA-N 468.000 3.745 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225606816 PEKDNSXUEFOOPX-KMQSCTNJSA-N 488.028 3.703 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccc(F)cc2)cc1OC 226011895 BXUHAZNYVYHJGI-UHFFFAOYSA-N 486.565 3.739 0 40 JHAB CC(C)c1nccn1CCC(=O)N1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 257207110 BGJQPZVXZHILDY-JOCHJYFZSA-N 489.624 3.772 0 40 JHAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(CC(=O)Nc4nncs4)CC3)CO[C@H]21 257248556 JEEUASWGFULPJQ-FXAWDEMLSA-N 472.611 3.906 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)C[C@H]3C[C@H]21 257293102 QOCOROJSCDIXAT-WACMXJRTSA-N 467.518 3.635 0 40 JHAB O=C1CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c2ccccc2N1 408614343 BCXYPGKKGKGDLJ-UHFFFAOYSA-N 455.923 3.521 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408639166 VRSDHDJJFVMRGW-XLIONFOSSA-N 467.518 3.820 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408655597 HSISKWUFGLDMKW-RKJDNMEJSA-N 494.547 3.757 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1Cl 408925229 LENWMKOQOSZPIX-UHFFFAOYSA-N 493.994 3.546 0 40 JHAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O 409126866 PNSQSDRIOXWAPE-MFOYZWKCSA-N 480.384 3.613 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 409155637 LWUHRGDOIBNMET-UHFFFAOYSA-N 494.404 3.720 0 40 JHAB COc1cc(Cn2nnnc2[C@H](NCCc2c[nH]c3ccccc23)C(C)C)cc(OC)c1OC 575443606 DRWNXQPQEKTGSW-HSZRJFAPSA-N 464.570 3.758 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(F)cc1F)CC2 643581508 JAVWOAUCZRKVIR-QHCPKHFHSA-N 479.612 3.785 0 40 JHAB COc1ccc(NC(=O)N2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cc1 1549174400 DCCOHHQPKNYLDU-HSZRJFAPSA-N 478.593 3.798 0 40 JHAB CN1CCN(c2cc(F)c(-c3ccc(C(=O)N(C)C)cc3)cc2Nc2ncnc(Cl)c2N)CC1 1857793446 LXONEMNSYOAQJT-UHFFFAOYSA-N 483.979 3.716 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1CC 687332 WBLCZKQWXUIXCT-UHFFFAOYSA-N 467.595 3.838 0 40 JHAB CC(=O)N(CN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(Br)cc1 820592 CBERTTUTLCXOTE-UHFFFAOYSA-N 452.102 3.818 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)no1 1114675 AIUGQCNCXRFMIJ-UHFFFAOYSA-N 462.336 3.891 0 40 JHAB O=C(O)[C@@H]1Sc2c(sc(=O)n2Cc2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@H]21 1440370 YFCDOHBPQXKUCG-HLLBOEOZSA-N 459.932 3.838 0 40 JHAB CCn1nc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)c2ccccc2c1=O 3328772 NJQIMRZVVQHDKC-UHFFFAOYSA-N 462.531 3.952 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCC(C(=O)OCC)CC2)sc2c1CC[C@@H](C)C2 3351670 FCMPOSHORFYSAH-HUUCEWRRSA-N 450.601 3.652 0 40 JHAB O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c2ccccc2N1 3363386 OWPGFGINMMJTRW-UHFFFAOYSA-N 474.517 3.661 0 40 JHAB aggregator O=C(/C=C/c1ccc(Br)o1)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 3558206 MIOADCHZQYKBMS-BOPDVPAVSA-N 491.319 3.637 0 40 JHAB CN(C)C[C@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 3812169 ZCBUQCWBWNUWSU-GOSISDBHSA-N 468.557 3.514 0 40 JHAB biogenic,in-vitro Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 8824529 GLEPNDUZBCPFEP-IBGZPJMESA-N 480.952 3.673 0 40 JHAB CCOc1ccccc1C(=O)N[C@H](C(=O)N[C@H](c1ccc(F)cc1)c1nccn1C)C(C)C 8824977 JMHAMTDKVDLTLS-FCHUYYIVSA-N 452.530 3.618 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1 8828645 TUQNAIYCIZUNPP-AREMUKBSSA-N 489.572 3.847 0 40 JHAB CCn1c(CN(C)CC(=O)Nc2c(C)cccc2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8900579 ZFZVJPFHBJRKBZ-UHFFFAOYSA-N 497.665 3.918 0 40 JHAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n1 8915210 IAHHJGCEDJJVDH-UHFFFAOYSA-N 487.991 3.849 0 40 JHAB CCc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8917641 RFZUTIHXPDXSRV-SFHVURJKSA-N 459.951 3.838 0 40 JHAB COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995283 CNQZXGHSAPRYSU-UHFFFAOYSA-N 492.551 3.602 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccco3)C2)c1 9381001 MYHLZRNJGMUGRE-NRFANRHFSA-N 473.576 3.890 0 40 JHAB O=C(COC(=O)c1cc(Br)cc(Br)c1O)Nc1cc(F)ccc1F 9402820 CUOZVZJHGZXWFD-UHFFFAOYSA-N 465.044 3.991 0 40 JHAB Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)c1 9469648 HJOPWSQKMGKWSM-UHFFFAOYSA-N 457.596 3.649 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 9491459 BTCIUUNONZSMNY-UHFFFAOYSA-N 497.596 3.850 0 40 JHAB COc1ccc(NC(=O)CN(C)[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 9593764 KQZKVJSWZONYFR-QFIPXVFZSA-N 471.623 3.818 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12 9631846 WSYPMVNUQRFQNY-UHFFFAOYSA-N 480.565 3.864 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C 9670741 HAVMZTVCRVMECS-HNNXBMFYSA-N 474.469 3.647 0 40 JHAB O=C(CN1CCC[C@@H]1c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9671707 AWFZSWIIYGRQFI-GOSISDBHSA-N 454.017 3.962 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9712542 KCLHWXZOQLFISI-HXUWFJFHSA-N 484.647 3.957 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)sc2c1 9714694 LKLKJORZQRPDTK-UHFFFAOYSA-N 487.584 3.753 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1)c1ccc(Br)cc1 9740325 QTTTXXCZBBSPMZ-SFHVURJKSA-N 470.366 3.536 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)cc2)cc1 9836864 MPTNQFTWYFUQLZ-UHFFFAOYSA-N 478.549 3.921 0 40 JHAB COc1ccc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1S(=O)(=O)N1CCCCC1 9900440 TYTFVFZPNRFXQX-ZRDIBKRKSA-N 479.602 3.949 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)c2)cc1 10214584 GBJAEDQHUMJBLE-LJQANCHMSA-N 475.574 3.892 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1Cl 10303133 WEUYYEJOVIZVTB-UHFFFAOYSA-N 456.923 3.536 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10338406 JAAVZVSNCDJNSY-UHFFFAOYSA-N 456.495 3.831 0 40 JHAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 10751645 GRNJJSZUGYESND-UHFFFAOYSA-N 457.379 3.975 0 40 JHAB Cc1cc(NC(=O)c2cccs2)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695433 DAVBOVOROYSWRH-UHFFFAOYSA-N 451.899 3.982 0 40 JHAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)C(=S)N1Cc1ccco1)Nc1ccc(F)cc1 12376279 UKKUPVDGQAZGQP-NRFANRHFSA-N 451.523 3.988 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc1Cl 12415845 LKFLSLKYDBRNTM-UHFFFAOYSA-N 460.939 3.599 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)n1 12697305 MQVCMDJPYXSPGN-CQSZACIVSA-N 486.454 3.621 0 40 JHAB Cc1ccc(C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc1S(=O)(=O)N1CCCCC1 12786486 IZCRKAUGKGJJRP-UHFFFAOYSA-N 481.496 3.787 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3cc(Cl)ccc3Cl)cc2)C1 12786862 SPADKXQFWXYPOT-AWEZNQCLSA-N 484.405 3.783 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCSc4ccc(F)cc43)c2)C[C@@H](C)O1 12988275 KWSFCWZCQACTEV-SXGZJXTBSA-N 464.584 3.591 0 40 JHAB CCc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13028954 NXTGEELDRMNQCF-PXDATVDWSA-N 477.609 3.657 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)C1=O 13163862 VAKBCOOBMWBTHU-MHZLTWQESA-N 490.991 3.605 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506694 YXSBONGRHOBJJI-QFIPXVFZSA-N 453.470 3.575 0 40 JHAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(C)c4)c(=O)n32)cc1 13896816 ZOOHGFIUQOKACB-CVGPFBNFSA-N 462.571 3.504 0 40 JHAB O=C(Nc1nnc(C(F)(F)F)s1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 13944786 FIBHLECMECIRBG-JTQLQIEISA-N 457.865 3.721 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2nccnc2-c2nc3ccccc3s2)N2CCOCC2)cc1 13986359 RXIWVMWUWSFNCG-HXUWFJFHSA-N 475.574 3.565 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCC1 14391365 FYXBUDNWEACFNH-AWEZNQCLSA-N 467.385 3.733 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 15546120 UAMQAIOQZDMZRR-DEOSSOPVSA-N 473.577 3.708 0 40 JHAB O=C(/C=C/c1ccccc1)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047840 AVBPEWLKCUCBKC-RMKNXTFCSA-N 455.517 3.751 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 19962118 OSLRHNNXYYUXTP-QFIPXVFZSA-N 454.490 3.506 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007131 DKRMCGYQXQDYAC-OAQYLSRUSA-N 468.575 3.931 0 40 JHAB Nc1cc(NC(=O)c2cc(I)ccc2Cl)ccc1N1CCOCC1 20154066 MMDKQJRBCSPLNJ-UHFFFAOYSA-N 457.699 3.616 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463294 RHVORMZJTMJWSH-VXKWHMMOSA-N 459.606 3.858 0 40 JHAB biogenic,in-vitro COc1cccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(c3ccccn3)CC2)c1 22698064 LOADSIXSNJDKJF-MUUNZHRXSA-N 497.599 3.621 0 40 JHAB COc1cc(CN(C(=S)NC(=O)c2ccccc2C)C2CCCCC2)ccc1OCC(N)=O 22705853 VNSXCQHACTULMK-UHFFFAOYSA-N 469.607 3.717 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\C=C/Cc3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 22746606 DMKTVLXQMIZYCA-ADNLSALXSA-N 488.609 3.946 0 40 JHAB Cc1nnc(COC(=O)c2ccc(Oc3ccc(C(=O)OCc4nnc(C)o4)cc3)cc2)o1 23541267 COMUMFXGWWUHEG-UHFFFAOYSA-N 450.407 3.576 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1 25447190 KLSHSWAHNXASLX-UHFFFAOYSA-N 495.623 3.946 0 40 JHAB COc1ccc(C(C)=O)cc1CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 30592464 XWMXCJKQLTYDQZ-UHFFFAOYSA-N 457.379 3.711 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CCn2c(S(C)(=O)=O)nc3ccccc32)c2ccccc2)cc1 31765924 IDMPMRSEMBUVEE-NRFANRHFSA-N 483.615 3.858 0 40 JHAB COc1ccc(OC)c(N2C(SCc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640953 PHBCEXVFIPUVSV-FUHWJXTLSA-N 452.985 3.632 0 40 JHAB O=C(CN1C(=O)CCOc2ccccc21)NCCSCc1ccc(Br)s1 32744790 KSEPRBHDIGVJCZ-UHFFFAOYSA-N 455.399 3.676 0 40 JHAB COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Br)cc2)cc1 35938089 MEYUZTHDFLEREK-RKVPGOIHSA-N 473.245 3.562 0 40 JHAB COCc1nn2c(ncc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccccc1 40396452 ZOJZGNDSZJUEEK-JOCHJYFZSA-N 454.486 3.726 0 40 JHAB COc1ccc(C)c(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)c1 40399417 NGUSMCBKWAIMGO-OAHLLOKOSA-N 453.886 3.548 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccc(Cl)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41024809 GUHIYDATYINSKI-KRWDZBQOSA-N 475.954 3.589 0 40 JHAB CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 44949262 FEHKQPBDJMIYQD-LJQANCHMSA-N 488.069 3.792 0 40 JHAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(OC)c(OC)c3)c2c1=O 48989682 DRYSBTPJRGAQNT-UHFFFAOYSA-N 476.533 3.557 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3[nH]ncc3c2=O)cc1 51316494 HREQNBKBNDQJGO-UHFFFAOYSA-N 457.462 3.517 0 40 JHAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2)CC1 57054164 ASCPHXIOORWWEW-OAHLLOKOSA-N 485.382 3.866 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(F)cc(F)c4)c32)cc(OC)c1OC 61720334 WZCXACIGTDHSNY-OAHLLOKOSA-N 458.417 3.954 0 40 JHAB Cc1ccccc1C(=O)NCC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 97996367 PQPIQBAMDBTSEN-WOJGMQOQSA-N 492.384 3.884 0 40 JHAB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@](C)(C(=O)C1)C3(C)C)CC2=O 100752382 DJVURJSKRPFLKP-CWTOASCOSA-N 458.643 3.960 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3C[C@H]4CCC[C@H](C3)C4=O)n2)c1 101851860 OZBKNHXFGQFABP-ZIAGYGMSSA-N 458.536 3.704 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)CCC[C@@H]23)[C@@]2(C)CCC3(C[C@H]12)OCCO3 123378413 ZXPXOMWDXZTQRM-ZLKYEDBPSA-N 492.609 3.787 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)cc1Cl 139120540 XJITVUAHTJONOY-CHWSQXEVSA-N 464.353 3.910 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1Cl 222543585 DJGGNMGWCSWXDW-UHFFFAOYSA-N 479.049 3.886 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 223543308 OHBMYKOGQRUWIM-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1 223892990 NGIPCCVVABZJGB-UHFFFAOYSA-N 495.667 3.519 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)ccc3C)Oc3ccccc32)cc1 224004187 VIKDXOFAOWDMIY-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224858029 NJAQUPJPMRHAPK-IBGZPJMESA-N 491.629 3.659 0 40 JHAB Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1S(=O)(=O)Nc1ccccc1 225036162 QSKOCAZINYCVOK-UHFFFAOYSA-N 453.545 3.962 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(OC)c(OC)c1 225826020 BEHWRLKASJCWMN-MRXNPFEDSA-N 476.580 3.546 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 245229654 CMJKOGCJVKPULE-TZKYFUQOSA-N 464.562 3.946 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)[C@H]1C(=O)OCc1ccccc1 251187024 RYFKTTSDNBCHFZ-VZTVMPNDSA-N 488.536 3.919 0 40 JHAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccccc3Cl)CC[C@@H]2Oc2ccc(F)cc2)CC1 257213972 CJWYMVLOJQTYAW-MBSDFSHPSA-N 473.976 3.553 0 40 JHAB C[C@]1(O)CN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)CC[C@@H]1Oc1cccc(F)c1 257312822 UPSDNCYKPMJDNT-URXFXBBRSA-N 473.545 3.855 0 40 JHAB COc1cccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 260816678 YYXPLYODXGGFEH-GFCCVEGCSA-N 466.972 3.660 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccc3ccccc3c1)O2 260832448 JPWCUEHPENVMPC-HSZRJFAPSA-N 452.576 3.981 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)C2)cc1 260899561 MDRQUOXQXSFEGP-KRWDZBQOSA-N 488.997 3.758 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)c1 408659882 KFPHJZSZRFNLQV-GOSISDBHSA-N 454.523 3.783 0 40 JHAB O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(Br)c2)C1=O)Nc1ccc(F)cc1 409011636 OAYZUIHDQAUFQF-UNOMPAQXSA-N 483.297 3.910 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409055745 PQKXDIPKVMKYAB-NGTVUAHZSA-O 497.344 3.613 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)c1 409170680 WGIONUGFPSDKEQ-LJQANCHMSA-N 495.649 3.912 0 40 JHAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1cccc(C)c1 409195560 QVCDGFBDAXZKCB-CXUHLZMHSA-N 478.286 3.710 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OC)n2C)cc1 409341184 DHGVXYVBUMIFOI-UHFFFAOYSA-N 470.551 3.619 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CC3)cc2)cc1 504619899 IGFVFBJHCDCWIS-KDURUIRLSA-N 499.633 3.890 0 40 JHAB COCc1nc2ccccc2n1CC(=O)N1CCCN(C(=O)CC(C)C)c2ccccc2CNCC1 643557503 OHLYNDAIDKKXLT-UHFFFAOYSA-N 491.636 3.584 0 40 JHAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCN(C)C)CC2)C(=O)N1 643579660 GSQDBENEWGURCV-QHCPKHFHSA-N 457.659 3.883 0 40 JHAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(S(=O)(=O)c4cccs4)CC[C@H]2CC(=O)N3)cn1 1534646659 OATIKGWOLLXPPT-ROUUACIJSA-N 486.619 3.587 0 40 JHAB CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nc2ccccc2[nH]1 1547139591 UVXNXGKDQMTZNU-SFHVURJKSA-N 471.579 3.579 0 40 JHAB biogenic Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 1371271 AAYQJYJDHGBHNH-UHFFFAOYSA-N 452.530 3.650 0 40 JHAB Cc1c(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2113106 SJDWZINYOUKNJF-NRFANRHFSA-N 481.570 3.862 0 40 JHAB biogenic CCc1cc(=O)oc2cc(OC(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)ccc12 2148241 VWGCGYGKHYXZEO-OAQYLSRUSA-N 457.548 3.962 0 40 JHAB biogenic COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCc2ccccc21 2654389 APWIGDKPFWVSCM-UHFFFAOYSA-N 466.515 3.818 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CCS(=O)(=O)Oc2ccc(Cl)cc2Cl)C1=O 2701354 ZMXLLSXZGSEIDN-IBGZPJMESA-N 457.335 3.559 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 3242861 AQTKUWHJRGANPZ-UHFFFAOYSA-N 450.727 3.993 0 40 JHAB COC(=O)c1ccc(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)cc1 3253171 OUVRUGRKSRTIJW-KRWDZBQOSA-N 465.527 3.970 0 40 JHAB COC(=O)c1cc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc(C(=O)OC)c1 3285729 NTDBYIWBFAPVSL-UHFFFAOYSA-N 480.546 3.508 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 3426497 DVXKYCGUEXXWJP-NDEPHWFRSA-N 485.540 3.544 0 40 JHAB CCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6149809 GKPAJNCADBAOAO-UHFFFAOYSA-N 467.547 3.662 0 40 JHAB COc1ccc(CN(Cc2cccs2)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1OC 8729177 SJHDHLDMBQSBKJ-UHFFFAOYSA-N 474.604 3.858 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(OC)c(OC)cc1C)n2C 8746471 HYGCOMYTANCHIW-UHFFFAOYSA-N 488.610 3.501 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(-c3ccco3)n2CC(C)C)c(C)c1 8852223 PCYUNXGSXAYXHB-UHFFFAOYSA-N 455.584 3.966 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@H](C)N[C@]3(C(=O)N(C/C=C\c4ccccc4)c4ccccc43)[C@@H]2C1=O 8868122 MBDBZKCQRBCWCM-YPSXJMAKSA-N 493.563 3.748 0 40 JHAB Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)cc1C 8934164 FLHNQYXQEDEOSZ-UHFFFAOYSA-N 469.339 3.654 0 40 JHAB biogenic COc1cccc(C(=O)[C@H]2C(c3ccc(OC)c(OC)c3)=NO[C@@]23C(=O)Nc2ccccc23)c1 9130144 MQGJIGOFOBFLNX-ATIYNZHBSA-N 458.470 3.793 0 40 JHAB CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nc2cc(S(N)(=O)=O)ccc21 9199674 MZXWJODIBNHACE-NRFANRHFSA-N 486.644 3.763 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)cc1 9468276 AQKXUYJBONRWEH-AUSIDOKSSA-N 497.617 3.529 0 40 JHAB CCCCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9508913 SYFAATNIXPFCFF-SFHVURJKSA-N 490.676 3.904 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)CC1=O 9517895 QTFMNDWHQYKVTE-QGZVFWFLSA-N 493.614 3.520 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1nc2ccsc2c(=O)[nH]1 9594794 VSGNMZHELNNVDE-HNNXBMFYSA-N 454.335 3.789 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c1CCCC2 9599735 XNNYMWQDCPABAJ-UHFFFAOYSA-N 495.626 3.990 0 40 JHAB COc1ccc(-c2nnc(SCc3cc(=O)n4c(C)cccc4n3)n2C[C@H]2CCCO2)cc1 9605359 XUHPLITZUSFGAQ-HXUWFJFHSA-N 463.563 3.741 0 40 JHAB C[C@H](NC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1)c1ccccn1 9635441 GFZQGKOHNNNCLH-SFHVURJKSA-N 455.605 3.743 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1 9642643 NYTIAYMBRINUIM-UHFFFAOYSA-N 489.557 3.766 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 9691642 RMSUTDYQGSVRKW-OKZBNKHCSA-N 466.456 3.553 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccccc1C(=O)NC[C@@H]1CCCO1 9780447 SYHFDZMWTNKXBX-SJORKVTESA-N 452.580 3.837 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)CC1 9863383 ZMDXSNNQPYMQOM-UHFFFAOYSA-N 479.046 3.508 0 40 JHAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)c1 9892445 GMLAOGQKNOPMDV-NRFANRHFSA-N 485.928 3.894 0 40 JHAB CCOC(=O)c1nnn(CC(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1C(=O)OCC 9938824 RMPQVBVOPGGJNP-UHFFFAOYSA-N 470.913 3.518 0 40 JHAB CC(C)[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1 10854730 QGZYCBQXVPJORC-QFIPXVFZSA-N 498.070 3.528 0 40 JHAB COc1cc(C(=O)N(C)Cc2ccccc2N2CCOCC2)ccc1OCc1c(C)noc1C 10900331 LRFSBFXWANQAOJ-UHFFFAOYSA-N 465.550 3.988 0 40 JHAB Cc1nc2ncccc2c(=O)n1-c1ccc(NC(=O)c2ccccc2I)cc1 11027609 SCYUGBNNIJALNA-UHFFFAOYSA-N 482.281 3.946 0 40 JHAB Cc1ccc(C(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)c(C)c1 11666275 DXSMVZVWWURMFO-UHFFFAOYSA-N 466.588 3.918 0 40 JHAB COc1ccccc1Nc1nc(N)nc(COC(=O)CCc2ncc(-c3ccccc3F)o2)n1 12102204 JDPGNTVGAOFMTP-UHFFFAOYSA-N 464.457 3.676 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 12527692 OCTJSELONBYPMS-UHFFFAOYSA-N 488.013 3.817 0 40 JHAB Cc1ccc([C@H](NCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2cccs2)cc1 12567418 AJMAYYDDSICAJV-VWLOTQADSA-N 499.658 3.704 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 12852701 JVQNPSHGGNUXMQ-UHFFFAOYSA-N 455.511 3.646 0 40 JHAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12866366 AAPDIXFYPBXNKJ-UHFFFAOYSA-N 464.374 3.997 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 12905240 LVCVZFBALXBUNJ-BOPFTXTBSA-N 478.357 3.576 0 40 JHAB O=C(Nc1ccnn1Cc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 12997877 RQPIDGGIFZDQHW-UHFFFAOYSA-N 458.971 3.624 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(O)nc([C@@H]4CCCN(C(=O)Cc5ccccc5)C4)nc32)c1 13083345 RYVITAGUPCKCFS-HXUWFJFHSA-N 456.550 3.541 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495010 OWBMWNMGTOIHFK-QHCPKHFHSA-N 492.555 3.679 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499321 WJUUHUJDOLGECU-JOCHJYFZSA-N 494.621 3.991 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc2NC1=O 14237387 SSPBBDHJLSYNRF-RDTXWAMCSA-N 497.552 3.713 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccc(-c2ccccc2)cc1 14242393 SQFCLYUZXRQYLX-QFIPXVFZSA-N 467.591 3.564 0 40 JHAB COC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 14922788 TXQCVRVYKVUEOX-GOTSBHOMSA-N 498.576 3.509 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cnn1-c1ccccc1 15584548 PJFQQAIMPOCMCD-UHFFFAOYSA-N 479.389 3.634 0 40 JHAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(NC(=S)NC(C)=O)cc1 16320879 PDPRYPDROHXNEU-UHFFFAOYSA-N 452.561 3.808 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2)cc1Cl 16692633 BPSBYPDBONSSGI-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc(Cl)cc3)c12 16993055 BWIYZSWVRDGHBC-QGZVFWFLSA-N 484.965 3.943 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccc(F)cc2)cc2c(=O)n(-c3ccccc3)nc1-2 17192441 ZEQQMCHLPJDFLS-UHFFFAOYSA-N 496.498 3.985 0 40 JHAB C[C@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C12CC3CC(CC(C3)C1)C2 19077150 RGMUHFPTBZCDSR-GBHQCPNNSA-N 488.679 3.956 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19237012 RXMMEWSBLGJVDU-GYKHTSFTSA-N 482.536 3.716 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1)S(=O)(=O)c1ccccc1 19937923 QEBOMQODVYSEIE-UHFFFAOYSA-N 468.531 3.691 0 40 JHAB O=C(Nc1ccc(F)c(F)c1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008388 BKHXXMRPEPVQMN-SFHVURJKSA-N 452.429 3.771 0 40 JHAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 20011980 LIHXAYHNQOOWFQ-LBPRGKRZSA-N 490.217 3.710 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2s1 20859299 OFEUWRFVWOKPFI-UHFFFAOYSA-N 478.530 3.910 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22372386 OJEJACFKSLIMRW-QHCPKHFHSA-N 496.585 3.929 0 40 JHAB Cc1cc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(C)n1[C@H]1CCS(=O)(=O)C1 25606153 WKMFXSMYIDWCHL-SFHVURJKSA-N 481.603 3.568 0 40 JHAB CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(F)cc2)cc1 27017697 VMNRLSVELSRNTF-QHCPKHFHSA-N 477.492 3.986 0 40 JHAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)NCCCSc1ccccc1 27210068 XHEKIBAQQSGDKD-UHFFFAOYSA-N 465.575 3.578 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cccc(CN2CCOCC2)c1 30851480 OUQOLBAFVCMNIS-UHFFFAOYSA-N 469.538 3.711 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32640083 BKBWGNIVVDKNRF-RTBURBONSA-N 478.039 3.666 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)nc2s1 32996164 MOJLHZALCKXSRY-UHFFFAOYSA-N 464.526 3.620 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@H](C)C1 33732327 IWOZJKFWQOZVEP-MRXNPFEDSA-N 468.529 3.642 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1F 36576253 IUHXBRPOAGIDGK-CTNGQTDRSA-N 456.905 3.644 0 40 JHAB CCOc1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCCC4)nc3c2=O)cc1 38488975 YWQWAFZQRJYNGI-UHFFFAOYSA-N 450.520 3.995 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)c1 38753361 KXSPUAXDOUKZJI-UHFFFAOYSA-N 456.973 3.618 0 40 JHAB Cc1cc(C(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)c(C)n1CC(F)(F)F 40057814 DVAZLDSWYHFYEM-UHFFFAOYSA-N 453.490 3.737 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)c2C)CC1 51317462 WVCDPKKQYUWKKF-UHFFFAOYSA-N 470.371 3.699 0 40 JHAB NC(=O)N[C@H](CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 57392199 UJRBKEYLCGYVAZ-RUZDIDTESA-N 457.578 3.747 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)c1 57426840 BWLFOXVQOPHHLY-UHFFFAOYSA-N 463.559 3.846 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)nc1C 71850893 FALXDOGEQFXUMX-LJQANCHMSA-N 455.580 3.810 0 40 JHAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)N4CCC(N(C)C)CC4)cc32)n1 96156505 RFBCWQLWEBLNEK-XMMPIXPASA-N 486.620 3.818 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccccc3)C2=O)cc1 100105615 VHCZJICGULAPFZ-HSZRJFAPSA-N 488.540 3.729 0 40 JHAB CC(C)C[C@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@@H]12 100178221 XBNNTUGQOATRFW-QNGCPFJASA-N 486.399 3.984 0 40 JHAB CCOc1cc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)cc(OCC)c1OCC 100877102 PNLHSXKUMPJABV-IZHYLOQSSA-N 488.562 3.822 0 40 JHAB O=C1C[C@H](N(O)[C@H]2CC(=O)N(c3ccc4ccccc4c3)C2=O)C(=O)N1c1ccc2ccccc2c1 101025561 OUEHVEILORWZSK-ZEQRLZLVSA-N 479.492 3.648 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc(Cl)c1OCC(=O)O 106766778 WFXDFHDGWBJEQL-BOPFTXTBSA-N 463.895 3.927 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1 223823146 JWHYQCRTPUXXOL-UHFFFAOYSA-N 470.547 3.684 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1C(=O)N1CCCCCC1 224035872 CQJZEKNXENRTNF-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 224677631 AUVHUIHSZZDHOG-JOCHJYFZSA-N 494.057 3.686 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1C(=O)N1CCOCC1 224963934 BTVVNIGXKDEEHN-UHFFFAOYSA-N 475.636 3.672 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225142786 NQJMKDBZQDLDGJ-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225361137 KVWGKUYHQYZQLL-RUZDIDTESA-N 499.677 3.751 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 225376784 ZCZWSJKEAJERPC-RBUKOAKNSA-N 454.567 3.731 0 40 JHAB Cc1nn(C)cc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257241373 HXVFFULQMUAHID-AVRDEDQJSA-N 458.990 3.694 0 40 JHAB COCCN(Cc1ccc(OCCOCCO)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 257315717 VCMZNOPKEVBBBU-XMMPIXPASA-N 492.616 3.692 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(C)c3)C2)cc1Cl 260749468 VOWFCNLCNRYPLT-SFHVURJKSA-N 450.988 3.764 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 261006584 SSSUEVSNHBOFMU-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2CC)c1 408594824 CHYCABYNICFMFR-HNNXBMFYSA-N 499.568 3.836 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1 408643993 COGFJVWDTLCQGL-INIZCTEOSA-N 459.340 3.909 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1 408648487 YKYRRZTVDCLQDC-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(O[C@H](C)CC)c(OC)c2)C1=O 409236636 SLXVSZFQKSKCCI-RBYWHNRPSA-N 451.523 3.966 0 40 JHAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)c(Br)cc1OCc1ccc(C)cc1 409377281 HLGHPDYJNGMHEY-KRWDZBQOSA-N 457.328 3.911 0 40 JHAB COC(=O)C[C@@H](c1cc2ccccc2nc1O)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731645 FUMCECNSXCSVNC-NRFANRHFSA-N 486.524 3.853 0 40 JHAB biogenic CN(CCCc1cc(-c2ccc(F)cc2)no1)C(=O)NCCN1CCN(Cc2ccccc2)CC1 585941148 PDOFOXAPDFHSTH-UHFFFAOYSA-N 479.600 3.873 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(OC)cc1)CC2 643581783 ZWBYMAGGQWZMGV-URXFXBBRSA-N 473.658 3.515 0 40 JHAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCc3cnn(C)c3)C[C@H]2Oc2ccccc2C1=O 643582396 XRBNTNROEUJNOS-CLJLJLNGSA-N 496.652 3.844 0 40 JHAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)CCN(C)Cc3cccnc3)CC2)cc(C)c1Cl 2037912666 UDRDYOHPYNKYPO-RUZDIDTESA-N 460.018 3.996 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC 1887789 KRAGYZPDGXAKPZ-OLROSQPISA-N 489.380 3.724 0 40 JHAB COc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2n1 2264843 JTRRNWWBGSWMKZ-FCQUAONHSA-N 480.549 3.600 0 40 JHAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 3347868 GNGKVTCKNBQUFA-HNNXBMFYSA-N 465.535 3.662 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1 3770521 QMGHGNMXOKRTTA-ARYJOXFRSA-N 496.588 3.944 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C)C(=O)NC3CCCC3)n2)cc1 6279885 QMYHPYUCJAZKGR-LJQANCHMSA-N 483.576 3.677 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 9257900 VSNGBFZVNSBWSI-UHFFFAOYSA-N 498.333 3.927 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cc(-c3ccc(F)cc3)[nH]n2)n1N 9510721 LRQAVFVJPWXBRW-UHFFFAOYSA-N 457.922 3.881 0 40 JHAB CC(C)C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 9539966 GHQOTVAHGVSQHV-BBTUJRGHSA-N 493.526 3.846 0 40 JHAB CCCCCNC(=O)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 9584190 DAAYJLVXYKHWIS-UHFFFAOYSA-N 487.247 3.962 0 40 JHAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9609348 MHTBYNRGIOSCIV-UHFFFAOYSA-N 480.878 3.827 0 40 JHAB COc1cc(CNC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)ccc1OCc1ccccc1 9723926 DQTMBQDENYTCOM-GDLZYMKVSA-N 499.567 3.674 0 40 JHAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)NCc1ccccc1 9914194 VOLAMTWHDIZVCQ-WBVHZDCISA-N 469.632 3.923 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 9955479 LJGHBICREZPSFF-UHFFFAOYSA-N 484.405 3.735 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C1=CN2CCS(=O)(=O)N=C2C=C1 9987374 BWVHMGCKFQKNSM-LJQANCHMSA-N 480.977 3.567 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)n2C[C@H]2CCCO2)cc1 9995868 FSQLSXVNJZBKGS-HXUWFJFHSA-N 495.605 3.672 0 40 JHAB CCOCCCn1c(SCC(=O)NCCCN(C)c2ccccc2)nc2ccccc2c1=O 10137119 WOSGLWXKEXMQHO-UHFFFAOYSA-N 468.623 3.558 0 40 JHAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 10229380 UUMJHIZHKPSGIF-UHFFFAOYSA-N 483.903 3.589 0 40 JHAB CCOc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(Br)cc2)n2nnnc2N3)cc1 10295883 ODJDUXKZOAYDHG-SFHVURJKSA-N 466.299 3.692 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1Cl 10336801 HWOFSCPUSCXOPL-LLVKDONJSA-N 461.765 3.904 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)sc(C(=O)NC)c1C 11029946 OZDGGOJMUAVALV-UHFFFAOYSA-N 473.334 3.695 0 40 JHAB O=c1c(Cl)c(NC[C@H](c2cccs2)N2CCOCC2)cnn1-c1ccc(C(F)(F)F)cn1 12533967 ZVHMXATWJLRYSB-OAHLLOKOSA-N 485.919 3.847 0 40 JHAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)NN1C(=O)NC2(CCCCC2)C1=O 12534275 FGYQKLYARCAOQQ-UHFFFAOYSA-N 476.562 3.751 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1 12556878 QYFKETXQKZFBTQ-RUZDIDTESA-N 486.597 3.687 0 40 JHAB CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1nc2ccccc2o1 12557532 BDBYLMFJHCROCB-UHFFFAOYSA-N 476.558 3.615 0 40 JHAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC 12709072 XSWLJDHXYIBNOY-UHFFFAOYSA-N 482.581 3.930 0 40 JHAB Cc1cccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)c2ccccc2)c1 12766519 QAUMCETWYOHPJN-UHFFFAOYSA-N 463.559 3.721 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1 12789500 LEHJIJXCGUEHQA-LJQANCHMSA-N 465.369 3.834 0 40 JHAB O=C(Nc1ccc(OC(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12891508 UHOZYZBXZOUKML-UHFFFAOYSA-N 450.507 3.816 0 40 JHAB Cc1cccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)c1 13536854 YFYRWTPGANCTGW-UHFFFAOYSA-N 462.575 3.992 0 40 JHAB Cc1c(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 13629951 RWJXNLYBUMEKCL-UHFFFAOYSA-N 460.534 3.826 0 40 JHAB O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)c1)N1CCCC1 13769552 YMRKXHXLWKJNCA-QPLCGJKRSA-N 498.674 3.566 0 40 JHAB COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3ON2c2ccccc2)cc1OC 13811089 TVBOVCNRTANOIX-SDHOMARFSA-N 490.512 3.772 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)n2nc(C)c3cnn(-c4ccccc4)c3c2=O)sc2c1CCC2 13970542 OTGAJIDUKCIEAF-HNNXBMFYSA-N 491.573 3.817 0 40 JHAB CCc1ccc(-c2n[nH]c(SCC(=O)NCC(=O)Nc3ccc(Br)cc3C)n2)cc1 14075775 ZEJCQDOTCDZLRN-UHFFFAOYSA-N 488.411 3.952 0 40 JHAB CCCCc1c(-c2ccccc2)n(-c2ccc(C(=O)OCC)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15106368 MITVOPAYNHTHKV-UHFFFAOYSA-N 499.571 3.862 0 40 JHAB C[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)c1ccc2c(c1)OCO2 16046077 KMASNRVYHCQHKF-CYBMUJFWSA-N 480.571 3.537 0 40 JHAB CCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 16680224 ZQTKIKANAXHPJQ-KCQSEKJDSA-N 453.539 3.727 0 40 JHAB COc1cc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16751871 MTIGXIYLOVNRAG-SFHVURJKSA-N 487.574 3.905 0 40 JHAB COc1cc(OC)cc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)c1 17053028 CFEJLDHMOVHHPO-UHFFFAOYSA-N 457.552 3.939 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008307 YLLOXVHNLCNTKZ-HXOBKFHXSA-N 456.539 3.601 0 40 JHAB CSc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1 20012013 ZQANVSAJHUSJJT-CYBMUJFWSA-N 457.415 3.669 0 40 JHAB COc1ccc(N2C[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2=O)cc1 20123542 GUESSPQBNSDIRW-XMMPIXPASA-N 469.585 3.982 0 40 JHAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NCCCN5CCOCC5)ncnc4c23)CO1 20357875 VEIYYVKIXWXXLM-UHFFFAOYSA-N 482.654 3.825 0 40 JHAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1 20390137 ITRNFUBDJANJBO-UHFFFAOYSA-N 491.375 3.968 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC 21472688 PFWAGYHFDPOVAB-UHFFFAOYSA-N 488.639 3.830 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 21847870 FCERZHGDTQFXIF-HXUWFJFHSA-N 450.583 3.550 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)c2)cc1 22201130 JOCABHFNPNWXLO-VWLOTQADSA-N 479.602 3.599 0 40 JHAB COc1cc(CN(C(=O)c2c(OC)cccc2OC)C2CCCCC2)ccc1OCC(N)=O 22562783 RBYZBGBSXBWKNI-UHFFFAOYSA-N 456.539 3.552 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CCc3nc(N)c4c5c(sc4n3)C[C@@H](C)CC5)CC2)c1C 22801044 RYQFPVRXKXHVSX-KRWDZBQOSA-N 492.693 3.814 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Cl)s4)CC3)C2=O)cc1Cl 22931350 GLQPLFSDEPICRC-MRXNPFEDSA-N 454.379 3.513 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cc(OC)cc(OC)c3)CC2)CC1 23485190 XVNIRTPZAJFYAA-UHFFFAOYSA-N 467.610 3.663 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3cc(C)nn3-c3ccccc3)nnc2N2CCOCC2)cc1 23989321 HPMKYXBBPPARCT-UHFFFAOYSA-N 489.605 3.637 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1OC 25998381 UKPOJZIBXSJKEK-XXBNENTESA-N 470.610 3.958 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)ccc1OCC(N)=O 30013293 JXVSPSBRSDABKM-UXBLZVDNSA-N 460.534 3.750 0 40 JHAB Cc1ccccc1[C@H](CC(=O)OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)NC(N)=O 31074909 ZFZMCKUIJPRSOX-GMAHTHKFSA-N 473.529 3.805 0 40 JHAB CN1CCc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)C1 31809373 BTFSDPYRKGMOJB-UHFFFAOYSA-N 457.987 3.609 0 40 JHAB CC(C)Cc1csc2c1c1nc(Cc3ccccc3)nn1c(=O)n2CC(=O)N1CCCCC1 32100943 GOPGDRVZGQANMA-UHFFFAOYSA-N 463.607 3.908 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1Br 32115696 NFQSKXUYQMDVKX-UHFFFAOYSA-N 464.385 3.811 0 40 JHAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 32769021 MQQNOKSNDOTZJY-UHFFFAOYSA-N 456.509 3.786 0 40 JHAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)CC1 32796480 YYZCBOYZCGJKSX-UHFFFAOYSA-N 450.564 3.637 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c2ccc(C)cc2c2ncn(Cc3nc(CC)no3)c(=O)c21 33281171 IWGFMLIXASXSDD-UHFFFAOYSA-N 486.532 3.691 0 40 JHAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4cc(C)cc(C)c4)c3N)c(C)o2)c1OC 33291825 YFSQPYLOBNFWSL-UHFFFAOYSA-N 462.510 3.758 0 40 JHAB COc1cccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c1OCC(=O)Nc1ccccc1 33711069 WHSXHHJCARQPSR-CPNJWEJPSA-N 475.457 3.808 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccccc2)cc1C 34744815 KDCYZFLNVUIXPV-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB C[C@H]1CN(c2ccc(NC(=O)NCCS(=O)(=O)c3ccc(Cl)cc3)cc2F)C[C@@H](C)O1 58182492 MDIWCNOKFIBPDO-GASCZTMLSA-N 469.966 3.688 0 40 JHAB O=C(CNC(=O)c1cc(-c2ccccc2)on1)N[C@H]1CCCc2c1cnn2Cc1ccccc1 58322987 DOILQIXUSCWYML-NRFANRHFSA-N 455.518 3.510 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(C)c3C)Oc3ccccc32)cc1 64986273 AYBGLBFRISUMDI-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB CCN(C(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)c1cccc(C)c1 67219238 VZBIYAXGXBHOGK-UHFFFAOYSA-N 472.480 3.714 0 40 JHAB Cc1ccc([C@H](C)NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317664 BIKHPUKIQZPMDQ-KRWDZBQOSA-N 476.499 3.845 0 40 JHAB COc1cc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc(OC)c1 71327269 DBVJLMUQVIIQTN-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB COc1ccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)C)no4)cn3)c2C)cc1OC 71768686 AZALTVHJDNJPTP-UHFFFAOYSA-N 462.510 3.696 0 40 JHAB Cc1nccn1-c1cc(CNC(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)ccn1 71813613 JLUNSOJKQHBXFW-JOCHJYFZSA-N 453.546 3.898 0 40 JHAB O=c1cc(CSc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)nc2sccn12 79195514 UHUOCPQKHDGADM-UHFFFAOYSA-N 485.660 3.764 0 40 JHAB CCN(CC)CCNC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1 96814902 UPFWYCPFKZMPPH-LYBHJNIJSA-N 499.575 3.642 0 40 JHAB CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 100454625 DOFXRFAFGHWUTP-HDICACEKSA-N 458.946 3.694 0 40 JHAB COc1ccc(CN2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 101716030 HHFNSLOYYKRFMZ-SANMLTNESA-N 469.585 3.730 0 40 JHAB COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 216316831 DXLQUBARLFVGMO-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB O=C(Nc1ccc2[nH]cc([C@@H](C(=O)O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2c1)c1ccccc1 217541131 GRHGSMGHAGADNA-LGRWACDXSA-N 482.540 3.827 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223011444 ZAMVHRLYFZGRHL-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223047094 XBJAFGINHCOXKF-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1cccc(OC)c1)S(C)(=O)=O 223563896 WPGQUKXBMQSDBI-JOCHJYFZSA-N 456.564 3.588 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 223712862 VUWKNNJKONWJEA-ZWKOTPCHSA-N 498.390 3.557 0 40 JHAB CCOc1ccc(N(CC(=O)NCC2=CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223776883 UHOGOTAYKKXKAU-UHFFFAOYSA-N 488.606 3.914 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)c(F)c1 223799589 RSBOTKMFHABGNG-UHFFFAOYSA-N 471.957 3.513 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1 223888631 GGKBVWOAPCYTFP-MRXNPFEDSA-N 463.372 3.780 0 40 JHAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 224395935 KYKYBUFSFARFHP-JOCHJYFZSA-N 499.677 3.902 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224619588 CYDRXSSNPGGUQG-QFIPXVFZSA-N 464.031 3.797 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224875587 CHQCNXOJYCPWRU-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O 225422868 DRRVPZQYDMZXOZ-VXKWHMMOSA-N 485.635 3.594 0 40 JHAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCC[C@H](Cc2nccn3cccc23)CC1 257322132 WESAEDVFIFCVKB-IBGZPJMESA-N 450.558 3.782 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)c1 260752172 XSDYYZYQWSHFNQ-NVXWUHKLSA-N 466.987 3.635 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 408549127 PLWBVKZVPASJRW-CXUHLZMHSA-N 479.714 3.747 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3c(c2)OCCO3)cc1C 408551685 LYQRSAIJPWYEHN-UHFFFAOYSA-N 496.585 3.647 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)NC(C)C 408603471 KGEBRFWEZAQATJ-UHFFFAOYSA-N 450.004 3.606 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1 408644182 DXBYZTOOFGQIOL-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 408645596 UZRAWWFMCGURMQ-QCWVNVONSA-N 472.541 3.797 0 40 JHAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(I)c1O 409080276 MRRSVZXXGSRUDN-ZROIWOOFSA-N 472.348 3.786 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Cl)c1O 409197830 PRJWJORBXVFHDW-NVMNQCDNSA-N 490.921 3.891 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(N)=O)C1 585269078 CZEUUWIBWPAWOW-NRFANRHFSA-N 454.951 3.513 0 40 JHAB O=C(c1ccncc1)N1CCCCCCCNCc2cc(C(=O)N3[C@H]4CC[C@H]3CC(O)C4)ccc21 643583848 CZUCTMFGUYZRLA-ZEQRLZLVSA-N 476.621 3.910 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1 633972 WYJSTRYLRIAULY-UHFFFAOYSA-N 463.922 3.528 0 40 JHAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 1325200 DRLMYAJNPULDOL-IRLDBZIGSA-N 494.596 3.533 0 40 JHAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3 2093344 PRHLVRMUEIFWNO-JOCHJYFZSA-N 486.524 3.577 0 40 JHAB biogenic COCCCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2262603 BBRRTJMVRSIXTB-UHFFFAOYSA-N 454.328 3.685 0 40 JHAB O=C(Nn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O)c1ccccc1 2971463 KSSULFUVXMSIBQ-UHFFFAOYSA-N 489.944 3.734 0 40 JHAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3473608 XCWFEWORUBDJCF-UHFFFAOYSA-N 454.523 3.690 0 40 JHAB CC[C@H](c1nnc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)N(C)C 3548462 QYXRZSCTGZNJPW-YLJYHZDGSA-N 481.622 3.865 0 40 JHAB CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCCC(=O)Nc1ccccn1 4093352 BIAZYVBMXHBICO-UHFFFAOYSA-N 452.555 3.681 0 40 JHAB CC(C)(C)c1cc([C@@H]2c3cc4c(cc3O[C@](O)(CO)[C@@H]2C(=O)O)OCO4)cc(C(C)(C)C)c1O 5809649 MYNFMXSVVSVEMA-YZIHRLCOSA-N 472.534 3.622 0 40 JHAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1 8611939 AXQJIPJZDYAMRF-UHFFFAOYSA-N 470.894 3.784 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8896675 HULPFVRCVUKFHB-QGZVFWFLSA-N 460.483 3.540 0 40 JHAB COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)c1 8903376 HRWXCGSEKLQUBX-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB Cn1c(=O)c2c(nc(NCCCc3ccccc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 8985110 MLLPYFWGXFMRON-UHFFFAOYSA-N 472.376 3.834 0 40 JHAB biogenic CCN1CCN(c2nc(Nc3cc(OC)ccc3OC)nc(Nc3cc(OC)ccc3OC)n2)CC1 9237900 VIUPGTYZTMXWQH-UHFFFAOYSA-N 495.584 3.535 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263647 GRFOXAOQMPBQOI-UHFFFAOYSA-N 454.943 3.661 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1 9414837 ZVVDUIHOAIBFJG-UHFFFAOYSA-N 450.466 3.717 0 40 JHAB O=S(=O)(c1ccc(NC2=NN=C(c3ccc4ccccc4c3)CS2)cc1)N1CCOCC1 9468414 IBJOAKLJMBIZHA-UHFFFAOYSA-N 466.588 3.780 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)Nc4ccccc4N4CCOCC4)c(=O)c3s2)cc1 9469236 GVYPURNSVNKUHX-UHFFFAOYSA-N 476.558 3.609 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 9514167 UXNTUOYYIYGAHE-UHFFFAOYSA-N 496.633 3.760 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1NC(C)=O 9596684 JHGOIPLNPDKHEV-UHFFFAOYSA-N 457.483 3.846 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3ccc4c(c3)CCO4)CC2)cnn1-c1ccc(C(F)(F)F)cn1 9613900 XMFDCQVEUSYGKA-UHFFFAOYSA-N 491.901 3.557 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1 9635489 OJNDGYZVVUQTHC-UHFFFAOYSA-N 474.554 3.528 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(Cl)c2Cl)sc(C(=O)NC)c1C 9666284 HRBXMVDODSBPCV-UHFFFAOYSA-N 473.334 3.695 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccc(F)cc2)c1 9684913 BQLIXICXGGXCBK-FQEVSTJZSA-N 468.554 3.568 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCc1ccccc1Cl 9782208 MTHZUVLMHAWDTR-UHFFFAOYSA-N 461.949 3.732 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C3CC3)n(-c3ccccc3)n1)CC2 9783808 CTYWOICYAJZTHE-UHFFFAOYSA-N 450.564 3.839 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)cc2NC1=O 9866146 BBDXRPZAFLGXQK-HNNXBMFYSA-N 472.530 3.780 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N(Cc1ccc(F)cc1)C1CC1 10220118 IJPWTBUYFRMXMZ-UHFFFAOYSA-N 482.533 3.838 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 10288347 SSYOQMFFPYSXKH-UHFFFAOYSA-N 473.498 3.522 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccccc1 12401942 FHWAYSCOCYSDSF-RBUKOAKNSA-N 465.575 3.971 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 12488418 KAHTVHGWVWMQGN-QHCPKHFHSA-N 494.617 3.961 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCCO4)cc2)c1C 12552578 PBNSVLDXZQWHEX-UHFFFAOYSA-N 452.532 3.805 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCCCC2)cc1 12606479 XXCNYTHYAPNDQY-DEOSSOPVSA-N 487.622 3.780 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)C1=O 12691154 QSWDQVZGEZHYAD-HHHXNRCGSA-N 486.576 3.553 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@H]1CCCCN1C(=O)c1ccccc1 12742106 YOBGTKXGYBFIEA-HSZRJFAPSA-N 499.633 3.893 0 40 JHAB COc1ccc(-c2cc(COC(=O)[C@]34CCC(=O)N3c3ccccc3C(=O)N4C3CC3)on2)cc1 12763096 CJPYKMPKBKLTEQ-SANMLTNESA-N 473.485 3.535 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCC(C)(C)N3CCCCC3)ccc2Cl)C1 12765624 LNEPTGGVWFVFBC-QGZVFWFLSA-N 456.052 3.755 0 40 JHAB COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)N1CCN(C(=O)C2CC2)CC1 12803427 JDFZQBYLJYWQDN-BUHFOSPRSA-N 456.546 3.642 0 40 JHAB Cc1nc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n(C2CCCC2)c1C 12823146 YYJNACLMNRMVRI-INIZCTEOSA-N 450.630 3.985 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1 12882754 ZAHCMWMESIFJJA-OAQYLSRUSA-N 494.560 3.746 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)N(C)C)c1 12921459 BQZUFCBRJAHXDG-HSZRJFAPSA-N 471.554 3.668 0 40 JHAB Cc1cc(C)n(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)nn2)n1 13010173 UYCBDHPJAMQLQW-UHFFFAOYSA-N 478.534 3.595 0 40 JHAB Cc1cc(C(=O)COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)n1C1CC1 13027326 CPAYKZDRGMEMLN-UHFFFAOYSA-N 453.564 3.975 0 40 JHAB CCc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O 13037145 YEKCYQGZKDUNTB-UHFFFAOYSA-N 475.574 3.558 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 13071255 ZWIJFAAWVCFPFV-UHFFFAOYSA-N 465.019 3.940 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccccc1F 13128002 IWYCSBMJOLPZPB-SFHVURJKSA-N 454.527 3.848 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)cc1 13504981 OXBABJSTDYKXPZ-SANMLTNESA-N 470.577 3.650 0 40 JHAB COc1cccc([C@@H](c2nnnn2CCC(C)C)N2CCN(c3ccccc3F)CC2)c1OC 13505374 MXYDRZHXUNMCND-QHCPKHFHSA-N 468.577 3.787 0 40 JHAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13508074 GHNAWCXPKUIOHW-RUZDIDTESA-N 492.551 3.763 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 13631904 UNSTYCOMEIIBFW-UHFFFAOYSA-N 456.495 3.836 0 40 JHAB COc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)Nc3ccccc3C)c2cc1OC 13634599 XFHRKYSXLNTXIZ-UHFFFAOYSA-N 479.920 3.770 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@H](c3cccnc3)[C@H]2C(=O)N1c1ccc(Br)cc1 13778552 JGAFSLQGKQERLF-LRSLUSHPSA-N 462.347 3.906 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)CC1 13944769 QYHXSJFQISFHKJ-LJQANCHMSA-N 480.996 3.570 0 40 JHAB O=C([C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccccc1)N1CCCC1 14125646 VACCWTXXCWWGSV-DEOSSOPVSA-N 492.645 3.575 0 40 JHAB C[C@H](NCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)c1ccc(S(C)(=O)=O)cc1 14138602 LIZQYSAQIRDONI-HNAYVOBHSA-N 457.577 3.773 0 40 JHAB COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)ccc1OCC(=O)N1CCOCC1 14228712 JKGCPWTXXXWKRC-IBGZPJMESA-N 495.601 3.562 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 15477932 IUANACVSISVJLS-AWEZNQCLSA-N 484.405 3.925 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831286 UEHROFJPEJAEKP-HXUWFJFHSA-N 453.560 3.802 0 40 JHAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 16450900 NUQBVJFNNWWBDX-JLHYYAGUSA-N 481.662 3.868 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1 19221868 RHDLYLJDNIXFPO-HSZRJFAPSA-N 475.572 3.629 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccccc5)nnnc4c23)CO1 19418265 JWKLZBXDYGPMHP-UHFFFAOYSA-N 462.579 3.935 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20010936 CCAHFPNHUMLKKS-SFHVURJKSA-N 456.539 3.903 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 20108379 HRGFYFCYZKYFJE-OAQYLSRUSA-N 493.629 3.693 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 20609310 CCSWKVMEAMBNKB-DLBLZJNESA-N 492.597 3.594 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NC[C@H]2CCCO2)cc1 21171506 FBLYPEFXRXGEPQ-MRXNPFEDSA-N 478.617 3.708 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C)ccc3NC(C)=O)c(O)n2)cc1 21882682 PKPQEGLAIOWHBT-UHFFFAOYSA-N 453.524 3.641 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21898650 GBBLSMNUHLSTJJ-UHFFFAOYSA-N 475.614 3.675 0 40 JHAB O=C1C[C@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 22028055 YZOKDNPLBRUGAI-IBGZPJMESA-N 467.875 3.688 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccc(OCc3c(C)noc3C)c2)s1 22186709 BJBRRUVLVYXBMO-UHFFFAOYSA-N 477.608 3.892 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431088 ZCTVPVUJHQECGP-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB CCc1ccc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1S(=O)(=O)N1CCOCC1 23110825 NSEKIMXCLBJHAD-UHFFFAOYSA-N 490.585 3.861 0 40 JHAB COc1ccc(-c2n[nH]cc2C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 24572854 QZGTVHCGQZXPAU-UHFFFAOYSA-N 461.385 3.867 0 40 JHAB O=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606794 GZTXORVTUWOUJG-CQSZACIVSA-N 477.048 3.991 0 40 JHAB CCC[C@@H](NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccccc1 24832413 PVTOHDCRBJRHIG-MAUKXSAKSA-N 487.603 3.501 0 40 JHAB COC(=O)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1 25086863 TWNDXNSSFBSNLQ-OAHLLOKOSA-N 450.563 3.645 0 40 JHAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 31108615 IHRVJFWEORKSTB-KRWDZBQOSA-N 476.480 3.794 0 40 JHAB COc1ccc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc1S(=O)(=O)N1CCCC[C@@H]1C 31804502 CNBHNTKKHDCBMS-SFHVURJKSA-N 468.579 3.755 0 40 JHAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(C(=O)c2ccco2)CC1 32094095 BUFXVZDNHVWOCA-XMMPIXPASA-N 459.502 3.924 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)c[nH]c3=O)CC2)c1C 32876268 DUKVVGGJHBUDFU-UHFFFAOYSA-N 485.528 3.667 0 40 JHAB CC(C)(C)[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1 32916393 UCHCTAUEKZZLPN-IBGZPJMESA-N 456.655 3.988 0 40 JHAB COc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1OC 33309981 WHXGMBSWURPEJC-UHFFFAOYSA-N 483.569 3.690 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C1=O 33572252 YGMIQMPSILJEMV-NNLQFVHNSA-N 475.475 3.553 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CC=C(c2c[nH]c3ccccc23)CC1 40049221 DRKSCQLCNMLQDO-UHFFFAOYSA-N 455.605 3.872 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc2ccccc12 44857319 WSWCWGXUCIKPLN-UHFFFAOYSA-N 451.592 3.518 0 40 JHAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCc1ccc(-n2ccnc2)cc1 44945893 ARBIWOIETUELRE-UHFFFAOYSA-N 462.506 3.504 0 40 JHAB O=C(c1ccc(Cl)s1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1 49491060 AJZBTWBZYRGLDO-UHFFFAOYSA-N 461.392 3.708 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 101164010 ZACFUIWIWACSFX-UHFFFAOYSA-N 459.959 3.621 0 40 JHAB Cc1ccc(/C(NCCc2cnc[nH]2)=C2/C(=O)NC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 101382306 TWXTZOBNLKKLGE-FMQUCBEESA-N 483.450 3.563 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 216431427 NYBOZIIZWYYPLL-UHFFFAOYSA-N 457.596 3.640 0 40 JHAB O=C(Nc1ccc2[nH]cc([C@H](C(=O)O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2c1)c1ccccc1 217541048 GRHGSMGHAGADNA-QKSGUBBWSA-N 482.540 3.827 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 222709548 XTIRIGHMKYXSKW-UHFFFAOYSA-N 466.559 3.879 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223439099 FETNKYMJIZTDKZ-QFIPXVFZSA-N 481.568 3.924 0 40 JHAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223551134 ZGKCYZQACYXFFK-JOCHJYFZSA-N 487.666 3.609 0 40 JHAB C[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224010343 LICDGVNBIKZGRE-MRXNPFEDSA-N 453.004 3.987 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1nnc(-c3ccccc3)s1)O2 224160326 SLJHRJUVHQTLNL-SFHVURJKSA-N 472.592 3.668 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225262877 NHDPNVSDWRVPJU-QHCPKHFHSA-N 491.629 3.542 0 40 JHAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1Cl 225487652 YQQKBAKPMZOWRQ-UHFFFAOYSA-N 468.934 3.695 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225526393 NFGLQKKKWVWPMQ-GCJKJVERSA-N 472.607 3.823 0 40 JHAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2Cc2ccnc(N3CCOCC3)n2)n1 257295848 RADSICFCDOTFFU-OAQYLSRUSA-N 465.989 3.733 0 40 JHAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)N(c1ccccc1)c1ccccc1)C2 257297915 RJICUBVNBVSSKL-CRXYYGHGSA-N 468.601 3.893 0 40 JHAB Cc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1 257329608 XKSFMGRLVJMSEG-UIOOFZCWSA-N 486.012 3.691 0 40 JHAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccnn2C(C)C)c1 257330339 XNYLREYANAFCGY-WATLYSKOSA-N 453.587 3.676 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 261075725 QMLYKGCTCIWUDG-LJQANCHMSA-N 491.629 3.541 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1 408555588 BDKNIRNNCIYFDK-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)c(C)c1 408558105 IMSMOUVLVZMGLP-OAQYLSRUSA-N 473.614 3.500 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)c1 408562316 YWFIWALWSZNDSM-CYBMUJFWSA-N 456.923 3.536 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccc(OC)cc1 408600043 RXHKTICFNNXKQE-UHFFFAOYSA-N 480.594 3.861 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 408613939 YZHCUAPZAHXDFY-QGZVFWFLSA-N 462.568 3.835 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408653789 AQTXXBRINOVPRJ-VKFKNLQPSA-N 458.514 3.746 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408654324 BHAYAGIZNQWTES-UHFFFAOYSA-N 453.278 3.681 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccc(Cl)cc4)cc3C2=O)s1 408684379 JUGRKEVTBWSICL-JTQLQIEISA-N 455.879 3.729 0 40 JHAB C[C@@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 604383250 QASXXVIYDXNZFX-SONWIMMPSA-N 450.560 3.650 0 40 JHAB biogenic,in-vitro COCCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583742 JOWDEXOSDUWLIE-UHFFFAOYSA-N 453.583 3.529 0 40 JHAB Cn1cc(-c2ccc(F)c(C(=O)NCc3ccc(-c4ccc(OCC(N)=O)cc4)cc3)c2)cn1 1529795324 GUEKRNYCYGZWJP-UHFFFAOYSA-N 458.493 3.687 0 40 JHAB COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)cc2)cc1 656558 NZVZMVJKVFSDJC-UHFFFAOYSA-N 450.560 3.784 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)o1 922215 ZMGOLBIKHDDZFH-UHFFFAOYSA-N 490.607 3.897 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)c1 1339461 SGOUGUNLQCNCNY-AREMUKBSSA-N 496.527 3.519 0 40 JHAB COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1 2428890 RJEOZKIFSBLVGC-SJJVXOANSA-N 494.572 3.811 0 40 JHAB O=C(CCCn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccccc1 2688802 MFDWNKSAMDCGJK-UHFFFAOYSA-N 451.523 3.509 0 40 JHAB O=C(CSc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3244394 SPMCQPDBZUPROQ-UHFFFAOYSA-N 455.399 3.964 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccccc3Cl)c2C)c1 3366795 LVQZKZBQXNCTNF-UHFFFAOYSA-N 474.966 3.754 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3382328 SRGNXOQDLDEDRX-UHFFFAOYSA-N 450.944 3.563 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)[C@]34CCC(=O)N3c3ccccc3S4)c2C)no1 3568749 WUVDZWXVYGQPAT-HSZRJFAPSA-N 451.504 3.745 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6282908 FVBYQCKUVXLNDE-XUZZJYLKSA-N 492.624 3.838 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 6551567 DCFLKOQTJRBBNT-RUZDIDTESA-N 488.592 3.858 0 40 JHAB CCn1cnc2c1c(=O)n(CC(=O)N(c1ccccc1)C1CCCCC1)c(=O)n2Cc1ccccc1 8720009 NBMARXQRANILNO-UHFFFAOYSA-N 485.588 3.794 0 40 JHAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 8740652 HZVKEEHDMFSDGL-CQSZACIVSA-N 483.931 3.534 0 40 JHAB COc1ccc([C@@H](CC(=O)O)NC(=O)CCc2c(C)c3ccc(OC)c(C)c3oc2=O)cc1OC 8764919 HHDSTWSATQPTED-LJQANCHMSA-N 483.517 3.700 0 40 JHAB biogenic CCc1ccc([C@H](CC(=O)N2CCN(c3ccccc3F)CC2)NC(=O)C(F)(F)F)cc1 8857230 KMUKCPNHVCIMFD-IBGZPJMESA-N 451.464 3.847 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)c(F)c1 9209249 BDCRTXUNUDWPOQ-UHFFFAOYSA-N 484.531 3.749 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 9231904 LIYCNPDIFWPPQV-INIZCTEOSA-N 459.340 3.855 0 40 JHAB Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(Br)cc2)c1 9252569 RHEAKCDVQHMWFZ-MOPGFXCFSA-N 453.340 3.682 0 40 JHAB Cc1ccc(N[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N(C)C 9379024 NDFCZKGCUAVUFJ-IBGZPJMESA-N 451.592 3.952 0 40 JHAB CCn1c(COC(=O)/C=C/c2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9467283 JDSHRFDRXQJSOD-VAWYXSNFSA-N 470.576 3.673 0 40 JHAB COc1cc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1OCc1ccccc1 9670703 SVHUAQNUSVNFOK-UHFFFAOYSA-N 455.532 3.866 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(s3)CCCCCC4)CC2)cc1 9675930 YLCUFOIPVOWILD-UHFFFAOYSA-N 462.637 3.999 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)n3C)[C@H](c3ccco3)C2)cc1 9797617 LVRWVMSONAXFKZ-FQEVSTJZSA-N 474.546 3.949 0 40 JHAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9821843 PUXUXZPGXNFEIQ-FQEVSTJZSA-N 490.526 3.747 0 40 JHAB Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 9855652 DNCNFNMWVNWHMU-UHFFFAOYSA-N 454.482 3.951 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9884410 VMYGZGJABHKKEX-UHFFFAOYSA-N 491.613 3.547 0 40 JHAB Cc1[nH]c(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc1Cc1ccccc1 9946863 GBWCPHZTYSUAQX-ZDUSSCGKSA-N 462.497 3.962 0 40 JHAB COC(=O)c1ccc([C@@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)cc1 10298271 MFDWRDDDTBXPFE-QGZVFWFLSA-N 470.276 3.624 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 12473628 BXNKLNMWYNMVSF-QGFSVNGOSA-N 497.661 3.861 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1C 12711041 MBZZCURRCIJKSI-HXUWFJFHSA-N 497.646 3.949 0 40 JHAB Cn1c(SCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 12734958 PCOHEIORHKQIIK-JXMROGBWSA-N 494.686 3.824 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)N[C@H](CN1CCOCC1)c1ccccc1 12755563 LWMMNWWDVGIDME-GOSISDBHSA-N 453.764 3.671 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2sc3c(c2c1=O)CCCC3 12790528 UQKICUIOHIRBRN-XHSDSOJGSA-N 463.669 3.968 0 40 JHAB CN(C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)[C@H]1CCc2ccccc21 12873694 OHIWSZNLLSOQEC-VXKWHMMOSA-N 476.602 3.869 0 40 JHAB COc1ccc2ccc(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2c1 13016006 BSQDYAUWRDLOAM-UHFFFAOYSA-N 461.923 3.742 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)cccc3C(C)C)CC2)c(C)c1 13038168 KRLABXRKTBAODW-UHFFFAOYSA-N 457.640 3.989 0 40 JHAB Cc1cccc(CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 13668614 FCWJWHXRSJPSSQ-UHFFFAOYSA-N 480.586 3.711 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(I)cc1C)N(c1ccc(F)cc1)S(C)(=O)=O 13715631 SZPRVXKHAIJGQZ-KRWDZBQOSA-N 490.338 3.922 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@H]4C)c(=O)c3s2)cc1 13984500 PMIAWBDQPFUYFU-OAHLLOKOSA-N 474.542 3.898 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccco4)n3Cc3ccccc3)ccc21 14141888 FFFIEPOUVFRCFG-UHFFFAOYSA-N 494.598 3.884 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 14179680 IWMCMFDXPIQNLD-BEFAXECRSA-N 451.386 3.870 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccccc2)cc1 14233586 GRLIJLHGBVABKZ-IBGZPJMESA-N 466.559 3.839 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(NC(=O)c4ccc(Br)cc4)cc3)cc(=O)n2o1 15772210 OFDSKPPCHTYKMF-UHFFFAOYSA-N 482.290 3.968 0 40 JHAB CC[C@H](c1nnnn1C1CCCC1)N(CCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 19500583 YMBYAHHLEBENBL-RUZDIDTESA-N 493.656 3.532 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20013867 OGVQZPAKVFVKBR-HNNXBMFYSA-N 469.401 3.736 0 40 JHAB O=C(O)Cc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 20152038 RWTBTISROYHWHZ-UHFFFAOYSA-N 474.707 3.699 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463321 VYXJYMVWEXSBEH-ICSRJNTNSA-N 488.991 3.639 0 40 JHAB biogenic,in-vitro COc1ccc([C@H](C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OC 20489700 ZWGKBOOOANWRBY-HNNXBMFYSA-N 470.522 3.896 0 40 JHAB CCOC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)CC1 21882631 DZPBCZFKGNGYFA-MRXNPFEDSA-N 473.639 3.870 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc(F)c(C(F)(F)F)c1 22250523 ZYSTVEIOBHJREN-UHFFFAOYSA-N 496.866 3.536 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1 22536509 SBNAQZFPSDYYRJ-UHFFFAOYSA-N 454.567 3.862 0 40 JHAB Cc1cc(O)c([C@@H](c2cccc(F)c2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698236 MOBGZVUUMDVKCM-AREMUKBSSA-N 474.536 3.949 0 40 JHAB Cc1cc2nc(N(CCCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)sc2cc1C 22997965 KWYAJUJYMSKQJM-QFIPXVFZSA-N 467.591 3.808 0 40 JHAB COc1ccccc1NC(=O)Cc1noc(CSc2nc(N)c3c(C)c(C)sc3n2)n1 23107801 LNWNBUNJENZKNH-UHFFFAOYSA-N 456.553 3.755 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccco1 23982453 KEJODIINXTZAFD-OAQYLSRUSA-N 474.586 3.575 0 40 JHAB COc1ccc(NC(=O)C[C@@]23CSc4[nH]c(=O)sc4[C@@H]2c2ccccc2OC3=O)cc1 28295098 JESMVVIDMFNJPF-HTAPYJJXSA-N 454.529 3.617 0 40 JHAB Cc1ccccc1-c1noc(CN2CCN(Cn3nc(Cc4ccccc4)n(C)c3=S)CC2)n1 31784102 YJFLAGIDBVYLJB-UHFFFAOYSA-N 475.622 3.676 0 40 JHAB COc1ccc([C@@H](C)NC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1F 32863138 QRPOZTZWYBGHQU-GOSISDBHSA-N 463.575 3.537 0 40 JHAB CCCn1nc(C(=O)Nc2cc(Cl)ccc2Sc2nncn2C)c2ccccc2c1=O 32966509 HIBGBGVMLMFVOQ-UHFFFAOYSA-N 454.943 3.992 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 33937314 FQPLZEAGPJGOKR-IFMALSPDSA-N 452.603 3.956 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)N[C@H]1CCc2ccccc21 67219043 ZYXORGHPBOCMJQ-FQEVSTJZSA-N 486.919 3.670 0 40 JHAB COC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 89404603 VUCCNKDPMHXFHJ-UHFFFAOYSA-N 465.527 3.577 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N2c3c(cccc31)[C@H](C)CC2(C)C 95474118 ZODYCVNOWUEIQC-YDBLSZJJSA-N 468.521 3.757 0 40 JHAB Cc1ccccc1C(=O)/C=c1/s/c(=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)c(=O)n1C 96766071 VCYHZNGBOPTPLW-JQMRRPHZSA-N 492.604 3.554 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 113948928 IUYLYVJZFDEUDQ-INIZCTEOSA-N 450.988 3.768 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Cl 216304027 NOTSSJFJDDMWAU-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222623060 ZIVBGTCHVHMMED-NRFANRHFSA-N 498.020 3.577 0 40 JHAB CC(C)Sc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1 223638034 LZRQTCMACAFFMR-UHFFFAOYSA-N 477.018 3.597 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1C 223710962 UAJUFJRKBZZHHL-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224126572 TZJJXYPFSREIGX-RUZDIDTESA-N 499.677 3.936 0 40 JHAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224417683 KXVBOCQFUZVMBK-QHCPKHFHSA-N 474.623 3.831 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224834891 MREBCLQISDFHCV-UHFFFAOYSA-N 487.641 3.670 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)ccc1OC 225285733 LWCNLIPZWRSLIF-FGZHOGPDSA-N 452.536 3.754 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(C)=O)c1 225315833 ZPTVQAFTQXIWCH-PKTZIBPZSA-N 465.579 3.674 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225504206 VDOLINYFZODKIU-AUSIDOKSSA-N 491.629 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)CC(C)(C)c1ccccc1 225617727 FOADVYONJIEKQI-FQEVSTJZSA-N 488.650 3.521 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccccc2)cc1C 226046409 WRIXTEXXJVRBCT-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 257230943 GEOSUKVXJJFSCY-SANMLTNESA-N 469.532 3.847 0 40 JHAB O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1nc2ccc(F)cc2s1 257258039 KSDRPBUTNMWIQH-DHLKQENFSA-N 468.598 3.518 0 40 JHAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)C1 257343650 ZTWPTFSYDMTPKB-HSZRJFAPSA-N 471.605 3.921 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260834764 OHZIEGJGECVVHO-ACJLOTCBSA-N 470.950 3.672 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 408593977 RBPJEJLSHKSYNS-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408659448 JUXRXLHOSRYWPT-KDIGXEEGSA-N 464.905 3.755 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408671626 ZPGKWCQSPIHNNH-VKFKNLQPSA-N 458.514 3.746 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 409136608 XTOJEVXEYVSFGD-OALUTQOASA-N 495.601 3.979 0 40 JHAB CC(C)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 409137838 ZATGDELUIUAZSK-UHFFFAOYSA-N 472.348 3.819 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccc(OCc2ccccc2)cc1 409408926 FEYROFMRNQTKIS-UHFFFAOYSA-N 470.616 3.940 0 40 JHAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)c3cn(C)nc3C)Cc3ccccc31)N2Cc1ccccn1 643567272 BADFYJRAJJLSKM-LOSJGSFVSA-N 486.620 3.556 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3cnn(C)c3)Cc3ccccc31)N2CC 643578225 ROXWHDYXKMVRAB-RPWUZVMVSA-N 465.642 3.771 0 40 JHAB NC(=O)C[C@H]1CN(CC(=O)N2c3ccccc3Sc3ccccc32)C[C@H]1OC(=O)c1ccccc1 643587039 PPXPPENMZNENPH-SIKLNZKXSA-N 487.581 3.849 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 676168 UMEABQFHHGQYCZ-UHFFFAOYSA-N 485.635 3.870 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 914682 KQYHHLXXLNLNDX-UHFFFAOYSA-N 480.542 3.916 0 40 JHAB CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c(C)cc2c1 933026 FDFZJLURTSUJGF-UHFFFAOYSA-N 459.593 3.923 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(OC)cc3)cc2c1 1221960 UPKGPQLMITUUFG-UHFFFAOYSA-N 468.531 3.920 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1 1267223 ZVSBPXMLESQRQO-UHFFFAOYSA-N 450.589 3.837 0 40 JHAB COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1OC 1378080 SUJCRQFOMWJBOF-UHFFFAOYSA-N 476.485 3.752 0 40 JHAB Cc1c(NC(=O)CSc2ccccc2C(=O)Nc2cccnc2)c(=O)n(-c2ccccc2)n1C 2628534 VLTBDKCHZHHXJE-UHFFFAOYSA-N 473.558 3.863 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1C 2691716 WGHBNSTZQOHIMT-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Oc4ccccc4)c3)cc2C1=O 3335416 GRZQSBUDZACYPC-UHFFFAOYSA-N 488.496 3.907 0 40 JHAB COCCCn1c(C)cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1C 3368134 XYUXSFFKFVUNQL-UHFFFAOYSA-N 459.546 3.820 0 40 JHAB Cc1cc(NC(=O)CSCC(=O)O[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)no1 3420203 DXFGDXBZKWJJGT-NSHDSACASA-N 490.588 3.986 0 40 JHAB COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3581588 UXLRWKUDQGEOMZ-UHFFFAOYSA-N 452.598 3.578 0 40 JHAB COc1cc2c(cc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc3ccco3)C1)oc1ccccc12 4167202 RCRYEULADYYSAD-HNNXBMFYSA-N 462.458 3.718 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)cc12 6244920 HXPCRJZFBWNLCX-NBGIEHNGSA-N 470.577 3.853 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(F)cc1 6632168 KFSWPCZCSQSZEA-HXUWFJFHSA-N 452.534 3.514 0 40 JHAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc(=O)c2c1 8845876 WZVARXRJYYQOHC-UHFFFAOYSA-N 464.503 3.507 0 40 JHAB COc1ccc(CNC(=O)Cc2csc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)cc1 8850012 UCAVVFZFKQVSGC-UHFFFAOYSA-N 484.603 3.700 0 40 JHAB COc1ccc(CNc2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1 8912375 KHBIADRYQCWIRA-UHFFFAOYSA-N 472.997 3.654 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(F)cc4)o3)c(=O)n2[C@@H]1c1ccccc1 9295436 UTKXQQWEDGWFAJ-LJJBLSSYSA-N 474.513 3.807 0 40 JHAB CCc1ccccc1NC(=O)CNC(=O)[C@@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1 9337177 OZSXPFSPCHPVSC-CQSZACIVSA-N 458.609 3.540 0 40 JHAB Cc1cc2oc(=O)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12 9340547 IBLRZWNAHOOPSR-QGZVFWFLSA-N 465.527 3.669 0 40 JHAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1)Nc1ccc(Br)cc1 9416743 CNMKCILPSXZIKV-UHFFFAOYSA-N 455.341 3.763 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCc4ccccc43)c1)OCO2 9466250 VDZHEOCTQHFANX-UHFFFAOYSA-N 464.499 3.622 0 40 JHAB CCCn1c(=O)n(C)c(=O)c2c(SCc3cc(C(C)=O)ccc3OC)nc(C(C)C)nc21 9493256 UUQIHGNOBRHHOH-UHFFFAOYSA-N 456.568 3.527 0 40 JHAB CCn1c(CSCC(=O)NCc2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9506802 QJNYHEYTYLMSMH-UHFFFAOYSA-N 492.692 3.842 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 9665717 VWWPFGHGIZRVBM-UHFFFAOYSA-N 480.970 3.709 0 40 JHAB CC[C@@H](c1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)n1Cc1ccccc1)N(C)C 9713993 SGUBACJEKAZNSM-NRFANRHFSA-N 497.665 3.807 0 40 JHAB Cc1csc2nc(CSc3ccc(S(=O)(=O)N(C)C4CCCCC4)cn3)cc(=O)n12 9729928 NFBNGAMSRVXIHA-UHFFFAOYSA-N 464.638 3.705 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1 9851440 BHKKUBODDHYLTG-UHFFFAOYSA-N 497.481 3.590 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1ccc(-n2nc(C)cc2C)nn1 11141276 XJRQNXDRXCPYFD-UHFFFAOYSA-N 469.596 3.922 0 40 JHAB CCn1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCCC3 11218873 OFIQQRGNOMZALM-OAHLLOKOSA-N 485.631 3.747 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 11617196 KWYZBPWFRRVSBX-UHFFFAOYSA-N 499.614 3.985 0 40 JHAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)C[C@@H]1CCS(=O)(=O)C1 11990904 HKHGPXUYWCDUJI-AWEZNQCLSA-N 451.566 3.754 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 12489739 CYUDVOJKCRATNG-XUZZJYLKSA-N 495.576 3.687 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc(N)c4c(C)c(C)sc4n3)CC2)c1C 12567754 KUKCOQVONOWYRA-UHFFFAOYSA-N 473.668 3.631 0 40 JHAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12627606 XZAUJEXOUNSPJS-UHFFFAOYSA-N 465.000 3.815 0 40 JHAB COC(=O)CN(C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2)c1ccc(OC)cc1 12712323 HTOPFJAIGXBDAL-UHFFFAOYSA-N 466.563 3.543 0 40 JHAB O=C(Nc1nn2cnnc2s1)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 12754273 BBOZQAAXKUYMKR-UHFFFAOYSA-N 462.442 3.766 0 40 JHAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12796565 WRSOOXGGMGFNHP-UHFFFAOYSA-N 485.459 3.886 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 12816176 HXGPQPYJUDDCST-UHFFFAOYSA-N 470.378 3.535 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 12885647 UZUXNXKJZBLZMY-JOCHJYFZSA-N 476.570 3.607 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C1CCN(C(=O)c2ccccc2C)CC1 12920344 IWNDCIPHHUWRSO-UHFFFAOYSA-N 472.383 3.673 0 40 JHAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C 12927180 DLIGENVYDCYOIH-JOCHJYFZSA-N 494.617 3.831 0 40 JHAB O=C(NCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 12981247 AHGJPPJKPYYDAV-UHFFFAOYSA-N 476.913 3.981 0 40 JHAB Cc1cc2occ(CC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c2cc1C 13013907 SWWBNYPSDKTPQA-UHFFFAOYSA-N 474.561 3.762 0 40 JHAB Cc1ccc(CNC(=O)CN(C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)c2cc(C)ccc2C)cc1 13086325 CNQAOOXZAWIGKJ-MUUNZHRXSA-N 470.573 3.734 0 40 JHAB O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2nc3ccccc3s2)CC1 13109558 LCMMTWOJGBVQTA-UHFFFAOYSA-N 458.428 3.627 0 40 JHAB CN1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c2nc3ccccc3nc21 13147947 CYULEIGZXDNDGE-UHFFFAOYSA-N 485.997 3.554 0 40 JHAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 13163895 QIBPENKJJYTARJ-OFNKIYASSA-N 455.486 3.699 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1 13164355 PVDHBEDYPXLSCJ-UHFFFAOYSA-N 478.530 3.575 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494772 XJLHOXMXSQWGKH-HSZRJFAPSA-N 488.592 3.848 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13507462 JTZIXMCWMFXJTD-QHCPKHFHSA-N 457.546 3.967 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(CC)CC)c2)cc1 13581482 LXCUWDHMKPOLGX-UHFFFAOYSA-N 462.568 3.935 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2 13646489 OXAZWMAFFMYVNH-KRWDZBQOSA-N 460.596 3.789 0 40 JHAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccccc2)c(OC)c1 13671149 VEQKFPGRUFXPSD-SFHVURJKSA-N 466.559 3.877 0 40 JHAB Cc1ccc(S(=O)(=O)NC(=O)N(O)[C@@H]2N(CCc3ccccc3F)C(=S)SC2(C)C)cc1 13739532 LHYPTVFULJQZDL-SFHVURJKSA-N 497.639 3.905 0 40 JHAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 14400445 GQRGHTYIQVWHIP-MRXNPFEDSA-N 486.546 3.919 0 40 JHAB COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)N1CCCC1 15690845 SLAIIPNSNGGCRU-DEOSSOPVSA-N 499.677 3.666 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccc(Br)cc2)c2sc3nc(CC)nn3c2O)CC1 16690219 SALQXMOCDMCBMO-MRXNPFEDSA-N 494.415 3.685 0 40 JHAB Cc1c(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(=O)n(-c2ccccc2)n1C 17303412 JTOJRHKXAUAKCW-UHFFFAOYSA-N 454.939 3.721 0 40 JHAB CCCOc1cccc([C@H]2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1 19897747 SENVIZVOISXIBR-FQEVSTJZSA-N 478.998 3.817 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19941538 DIWJRPQUZFARRN-HHHXNRCGSA-N 497.647 3.911 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)C2CCCCC2)cc1OC 20011360 PXTIDVWYZZTRBU-SFHVURJKSA-N 490.622 3.913 0 40 JHAB COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2s1 20016442 IXUHXGQEBWGMBV-UHFFFAOYSA-N 458.561 3.727 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1 20016771 AUTFTVGLYNOTSR-CYBMUJFWSA-N 460.449 3.893 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)ccc1Cl 20112486 AMXVXIBCBADTAW-UHFFFAOYSA-N 489.775 3.684 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 20611122 QFXWXDZTHUYYEM-NLJXWPIHSA-N 496.954 3.989 0 40 JHAB biogenic COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F 20719117 DLLBMLUHZMUIQV-YJBOKZPZSA-N 454.449 3.553 0 40 JHAB O=C1CCCc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(Nc3ccc(Cl)cc3)c21 20801914 BTEANUMBXARSMN-UHFFFAOYSA-N 451.914 3.948 0 40 JHAB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)n3c2nc2ccccc23)cc1 21005855 UCZYIZGFFFWQFD-OAQYLSRUSA-N 470.485 3.890 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231430 NBAICOZXGFLVTE-IBGZPJMESA-N 468.575 3.918 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1 22271220 QKHPPEASITYNGX-DEOSSOPVSA-N 452.576 3.600 0 40 JHAB COc1cc(CN(C(=O)COc2ccc(C)cc2C)C2CCCCC2)ccc1OCC(N)=O 22536513 YJRDABKWKBMYGN-UHFFFAOYSA-N 454.567 3.916 0 40 JHAB Cc1cc(=O)c(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)nn1-c1ccc(Cl)cc1 22613102 GJJBBOVLNMLZIZ-INIZCTEOSA-N 451.910 3.719 0 40 JHAB COCCn1nnnc1[C@H](c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22928840 XRVXRWHBKMYPSF-MHZLTWQESA-N 468.605 3.816 0 40 JHAB COc1cccc([C@@H](c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3)CC2)c1OC 22929824 FYNWRPGWOSNEII-DEOSSOPVSA-N 464.614 3.644 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2CCc2ccccc2)N2CCN(Cc3ccccc3)CC2)c1 22929963 BXLXKADKLDMVBK-NDEPHWFRSA-N 498.631 3.840 0 40 JHAB Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12 22997325 LZEFRQKUZNFXHJ-UHFFFAOYSA-N 453.564 3.745 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(NC(=O)c3cccs3)cc2)N2CCOCC2)cc1 23935426 LQGVXWIRKOMLRM-JOCHJYFZSA-N 465.575 3.812 0 40 JHAB CN1CCN(c2ccc(Cl)cc2NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)CC1 29022936 AWBRCMPXDHCOQQ-UHFFFAOYSA-N 469.029 3.902 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)Nc2ncc(I)cc2C)c1 32125144 GUYCTSDBYSYALF-UHFFFAOYSA-N 455.321 3.910 0 40 JHAB CCOc1ccc(-c2nc(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1 32744891 YSVZWQVNDCDIRE-UHFFFAOYSA-N 488.587 3.587 0 40 JHAB CCOc1ccc(-c2nc(CSc3nnc([C@@H]4CCS(=O)(=O)C4)n3C)cs2)cc1 32777861 FLXMUWNBGBMMPP-CQSZACIVSA-N 450.611 3.532 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1nc(-c2cccnc2)no1 32876116 YQWHURIERGIDFM-AWEZNQCLSA-N 453.503 3.541 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2s1 32996162 BQQSGRUHIDWTIS-UHFFFAOYSA-N 464.526 3.620 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 33597360 SWXHNNBBOXEUJA-UHFFFAOYSA-N 454.504 3.600 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1Cl 35214277 BYMWKPOCBRCYLZ-FRKPEAEDSA-N 463.855 3.637 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)CC2=O)cc1 35900475 PALNRDLUJQCCEN-VBVDBJQASA-N 490.556 3.969 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1F 41077575 PBYPMDBRZPTQRE-UHFFFAOYSA-N 492.580 3.924 0 40 JHAB Cc1ccc(CSCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 44791594 CKPAUNJWOKWUFE-UHFFFAOYSA-N 471.442 3.573 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c1 57316383 QFQQZXQGLVXPPE-UHFFFAOYSA-N 484.622 3.525 0 40 JHAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)N[C@H](C)CCc3ccccc3)c2=O)c1 57492246 HYDZDUJKWDJAOB-LJQANCHMSA-N 461.587 3.968 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)Oc3ccccc32)cc1 64986277 BHOVYVAOEQVLBU-QFIPXVFZSA-N 472.950 3.621 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 67255446 YAVONASYBHZCDS-UHFFFAOYSA-N 469.954 3.792 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCc1ccc(F)cc1 67318271 IAUNOWOCYXIHOJ-UHFFFAOYSA-N 455.449 3.569 0 40 JHAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)[C@H]3CC(=O)N(CC(C)C)C3)cc2Cl)n1 70005422 IVUDXINRAPLWCU-IRXDYDNUSA-N 459.978 3.796 0 40 JHAB O=C(c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1)N1CCN(c2ccccc2Cl)CC1 71768216 SGDMDHZQGZBPGH-UHFFFAOYSA-N 475.940 3.811 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 108077838 GZXHJJALSJWTCV-UHFFFAOYSA-N 484.574 3.850 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c(Cl)c1 216241591 PCWXTZBQXVYGHM-LBPRGKRZSA-N 489.377 3.972 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCOc3ccccc32)CC1 222614676 IYMFQAQRESDLNF-UHFFFAOYSA-N 458.580 3.645 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223052189 VYQLZIJQYJQJTN-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)cc1OCC 223408636 YYRGOPYCFDSFFA-QFIPXVFZSA-N 456.583 3.979 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 223587403 LYAMKHGESKUMHE-INIZCTEOSA-N 480.346 3.532 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223793370 RFUHCCYKXNSGRT-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223793443 ADUDGWGHHMDSLB-GOSISDBHSA-N 494.057 3.612 0 40 JHAB C[C@@H](CNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 223884273 LXFSIOBCRNKRME-FQEVSTJZSA-N 452.576 3.952 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SC(C)C)s3)Oc3ccccc32)cc1 224092380 XIXCLBVRMVIVFB-SFHVURJKSA-N 490.632 3.942 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(C)c1 224231346 YSTKGKSZFVXIEU-RUZDIDTESA-N 480.586 3.596 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 224388311 STQLDKXIIDQODV-LJQANCHMSA-N 498.336 3.753 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224654757 NHTBCABKPYJRLS-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224667730 AZFLJLUSZQKCLF-IBGZPJMESA-N 491.629 3.657 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2nc(-c3cccc(Cl)c3)no2)S(C)(=O)=O)c1C 224828399 HTAXUJNNINEERR-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225085236 NTQAHQDGAIEBLO-FGZHOGPDSA-N 487.666 3.728 0 40 JHAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCSCc2cccc3ccccc23)cc1 225092019 NZQDBLCJMIMKCX-UHFFFAOYSA-N 454.573 3.705 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1Cl 225140188 CIPHTNARZMZXRF-UHFFFAOYSA-N 483.999 3.711 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225221817 FAFRLDNUBQPNPE-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225609285 ZEBOBJLDYJCXBG-DHIUTWEWSA-N 467.570 3.670 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 225659000 GHNYBUHUQVUXFO-GAJHUEQPSA-N 460.546 3.944 0 40 JHAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225684824 MGFNKIOBXANJKX-UHFFFAOYSA-N 472.592 3.768 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3[C@@H]2C(=O)N1c1cccc(Cl)c1 247748587 RAKVKTHXXJYLDS-SBFWRKJZSA-N 495.926 3.815 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1C[C@H]2CC[C@H](Cc3cccc(F)c3)[C@H]2C1 257249944 JKJAAULTQFTBMK-TZBSWOFLSA-N 452.570 3.878 0 40 JHAB O=C(O)c1cnc(N2CCN(CCOc3ccccc3)CC2)nc1COc1ccc2c(c1)CCCC2 257265447 LYRXSLFSYKPUJQ-UHFFFAOYSA-N 488.588 3.834 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)c1 257272921 NEKJDYQSABIFOG-FQEVSTJZSA-N 462.546 3.765 0 40 JHAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccc(F)cc2F)CC1)N1CCOCC1 257309263 UAGRJGFOPGZWEA-UHFFFAOYSA-N 476.495 3.654 0 40 JHAB COc1ccc(C2(C(=O)N3CCN(C)C[C@H](Cc4cnc5ccccc5c4)C3)CCOCC2)cc1 257337517 YTCJVXHTGQWXDM-QHCPKHFHSA-N 473.617 3.925 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(C)(C)Oc2ccc(C)cc21 260761106 FDSWWGZNOSGEKP-SFTDATJTSA-N 460.596 3.967 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1 260945448 VDTPGCIQOGNGMF-JOCHJYFZSA-N 462.612 3.949 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261081624 RHIWYLQTFHVPHH-SJORKVTESA-N 498.020 3.577 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)cc1OC 408553957 AHZWHYOAEDHGRB-UHFFFAOYSA-N 460.596 3.596 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408672523 VISAMWVJBBBXTB-KFKAGJAMSA-N 466.921 3.978 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(Cl)ccc2Cl)cc1 409409572 IEORJBFNYOVBGC-INIZCTEOSA-N 457.379 3.792 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(C)c3)CCO2)C1=O 643557897 ZKTXHDKJOZYTGO-MHZLTWQESA-N 450.579 3.860 0 40 JHAB CC(C)c1nccn1CCC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643560638 XVBWKAYNCMTREK-HHHXNRCGSA-N 466.626 3.927 0 40 JHAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)NC1CC1 958317700 FNWVNDSHDLOOHQ-GOTSBHOMSA-N 491.607 3.910 0 40 JHAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 687438 BYEVVDSJCYPIQV-UHFFFAOYSA-N 459.369 3.966 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)cc2c1 879415 DRCPBZDJAWTFOP-UHFFFAOYSA-N 486.682 3.658 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1 890370 QHZPBMSZHYNNOC-RUZDIDTESA-N 464.529 3.724 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)c2cccnc12 1089973 MBJKZYAJVNCQPX-UHFFFAOYSA-N 459.955 3.936 0 40 JHAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2091560 YJBNCAUHIBSSBV-DSITVLBTSA-N 488.632 3.595 0 40 JHAB biogenic CCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1 2179264 OFJATSNXLCKFRJ-UHFFFAOYSA-N 455.374 3.569 0 40 JHAB COc1ccc(Cl)cc1NC(=O)c1nnn(Cc2ccc(Br)cc2F)c1N 2689526 KZJRQIKMMVNJPZ-UHFFFAOYSA-N 454.687 3.725 0 40 JHAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)ccc12 2712334 JHWKJMYHGBEQJS-CQSZACIVSA-N 462.424 3.989 0 40 JHAB O=C(N[C@@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3250958 SHJOLEQXRXTFMG-LJQANCHMSA-N 469.390 3.822 0 40 JHAB COc1cc(OC)cc(C2=N/C(=C/c3ccc(OC(=O)c4cccnc4)c(OC)c3)C(=O)O2)c1 3321885 VSOSVMQARVJEQQ-AWQFTUOYSA-N 460.442 3.671 0 40 JHAB O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1cc(Cl)cc(Cl)c1 3378616 FXHFOTZNACIKIZ-UHFFFAOYSA-N 467.330 3.607 0 40 JHAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)s1 3397249 VGIVEVHWBWTGQK-UHFFFAOYSA-N 480.559 3.708 0 40 JHAB CN(C)S(=O)(=O)c1cccc(-c2nnc(SC[C@H]3CCCO3)n2-c2ccc(F)cc2)c1 3398907 HRXGAYQQANGBSY-GOSISDBHSA-N 462.572 3.595 0 40 JHAB COCCN(C(=O)CCCC(=O)Nc1ccccn1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 4083420 NDBHJWLMRMGDQE-SANMLTNESA-N 480.609 3.774 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 6321067 YLRPBMISTHKYFM-SANMLTNESA-N 486.620 3.822 0 40 JHAB Cc1cccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@H]2CCCO2)c1 6442453 DSYFYWBHJDKKAB-LJQANCHMSA-N 451.548 3.943 0 40 JHAB Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2Cl)ccc2ccccc12 8723273 YJGRQXMCYUDMML-UHFFFAOYSA-N 451.914 3.557 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)c(C)c1 8726255 GLHZGOOSFPGAHQ-UHFFFAOYSA-N 493.614 3.517 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2C[C@H]2CCCO2)cc1 8862490 ZCCKJUJYVIKYME-HXUWFJFHSA-N 450.564 3.814 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2ccc(C)cc23)c1 8876820 JVHZBBCMKZLDJA-MBSHLRGSSA-N 455.580 3.530 0 40 JHAB biogenic O=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1cccc(C(F)(F)F)c1 8903252 GSXOVFQWUUOMJE-UHFFFAOYSA-N 450.218 3.807 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3ccccc3F)n2C2CC2)c1)N1CCOCC1 9057885 DILWFCCBJVNKMH-UHFFFAOYSA-N 474.583 3.732 0 40 JHAB COc1ccccc1CCNC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9132481 BOZCHKDAQCLYKX-MRXNPFEDSA-N 465.531 3.521 0 40 JHAB Cc1nn(C)c2c1[C@@H](c1ccc(F)c(Br)c1)[C@H](NC(=O)c1ccccc1)C(=O)N2 9252552 WZTBGQNCNCMQNY-MSOLQXFVSA-N 457.303 3.513 0 40 JHAB CCSC1=NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N=C1c1ccc(OC)cc1 9300136 GSQDQAKRVIYBAH-UHFFFAOYSA-N 461.584 3.970 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4ncn[nH]4)c3C)n2C[C@@H]2CCCO2)cc1 9349264 QIBNYOCBPZMPPH-IBGZPJMESA-N 493.593 3.633 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)NCc1cccnc1)CC2 9418459 MZGBFHBKCBMYCX-GKVSMKOHSA-N 492.551 3.600 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1cccc(N2CCCC2=O)c1 9468036 PFVVIWPPDAROKC-UHFFFAOYSA-N 467.522 3.935 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(=O)n3cc(C)ccc3n1)n2CC 9468528 LKQIRMNYNHWEGT-UHFFFAOYSA-N 485.635 3.695 0 40 JHAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)N(C(C)C)C(C)C)c2ccccc21)C(C)C 9519941 MSPRTXGWVQNIHF-UHFFFAOYSA-N 463.644 3.706 0 40 JHAB COCCCn1c(Sc2ccc(S(=O)(=O)N3CCCC3)cn2)nnc1-c1ccccc1Cl 9580861 PXETVRBHIZOMFB-UHFFFAOYSA-N 494.042 3.966 0 40 JHAB O=C(CSc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)NC(=O)Nc1ccc2c(c1)OCCO2 9634218 AMMXXVXRYLPVLV-UHFFFAOYSA-N 494.554 3.863 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc(OC)c1OC 9639752 BLRCYRXQIQRYIU-SEIPJRMCSA-N 478.339 3.909 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9669376 XKDSNCBZIIKKCC-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)C1 9784925 JAOJUBZNIPMDSR-ZDUSSCGKSA-N 450.948 3.785 0 40 JHAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1c2ccccc2SC[C@@H]1c1ccccc1 9790228 REDHNXYWBUNADU-LJQANCHMSA-N 450.541 3.711 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1C 9883219 DJRLLBMWQBTYEH-NLFFAJNJSA-N 498.645 3.830 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CNc1ccccc1SCC(N)=O)c1ccccc1 10174649 IVGANQNSZFNVNV-QGZVFWFLSA-N 462.575 3.806 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 10611196 ZEPGUJHVIPZMRH-QGZVFWFLSA-N 459.502 3.612 0 40 JHAB CCN(CC)[C@@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)c1cccc(OC)c1 10917615 BOJDOOCCZRDPHV-FQEVSTJZSA-N 492.546 3.900 0 40 JHAB COC(=O)c1cc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc(C(=O)OC)c1 12259850 LXYPRSDABNXSOV-GOSISDBHSA-N 468.487 3.671 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478509 GTPCHJZOVMOOJF-QFIPXVFZSA-N 492.536 3.538 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc(-c4cc[nH]n4)cc3)ccc2Cl)C[C@H](C)O1 12535395 NYGULHDLRUVSSL-GJZGRUSLSA-N 474.970 3.780 0 40 JHAB COc1cc(C(=O)OCc2csc(-c3ccc(C)cc3)n2)ccc1OCC(=O)N1CCOCC1 12691017 IAEWFCKFLDBUQF-UHFFFAOYSA-N 482.558 3.722 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1 12789778 RRVSUFQSSDEHQO-HXUWFJFHSA-N 475.636 3.945 0 40 JHAB Cc1ccc(OCC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c(Br)c1 12800891 XWDAMMSKROFMMX-UHFFFAOYSA-N 473.323 3.994 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1 12915853 HAEFGFNICHBWHY-UHFFFAOYSA-N 470.495 3.826 0 40 JHAB Cc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 12939528 WYAZGGVHULTKPW-HXUWFJFHSA-N 450.564 3.978 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1)OCO2 13148692 UMJNYFSEUYJIIB-UHFFFAOYSA-N 459.454 3.953 0 40 JHAB COc1ccc(C(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c(OC)c1 13149457 PGFVZNAXDIVABO-UHFFFAOYSA-N 464.474 3.760 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13498596 OHCJWESEWDPEAB-QFIPXVFZSA-N 466.611 3.930 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 13500550 NUIZJCNVNQTWOD-XMMPIXPASA-N 478.572 3.592 0 40 JHAB O=C(CSc1nc(-c2ccncc2)nn1CC(=O)NC1CCCCC1)Nc1ccc(F)cc1 13503281 HJQICBDCQLBDDR-UHFFFAOYSA-N 468.558 3.659 0 40 JHAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc(C)c1Br 13683743 OZHVXHPDSJLEGE-MRXNPFEDSA-N 461.356 3.992 0 40 JHAB COC(=O)c1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=C3C2=C(O)N(C)C(=O)N3C)cc1 13816986 VFGDTIMNAJYLGU-HXUWFJFHSA-N 474.517 3.957 0 40 JHAB O=C([C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccccc1)N1CCCC1 14125650 VACCWTXXCWWGSV-XMMPIXPASA-N 492.645 3.575 0 40 JHAB C[C@@H]1CCc2c(sc3c2c2ncnn2c(=O)n3CC(=O)c2ccc(Br)cc2)C1 15083503 YIKOWQIWYFWTQJ-LLVKDONJSA-N 457.353 3.876 0 40 JHAB CCOc1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3cc(F)ccc3F)CC1)O[C@@H](C)C2 16303098 WZGQFRJETVNRTQ-AWEZNQCLSA-N 480.533 3.726 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)Nc3ccnn3Cc3ccc(Br)cc3)cnc12 16470588 OOOXWJRVPTYGOU-UHFFFAOYSA-N 466.339 3.741 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 19484385 GAQJLRGANQKTRL-UHFFFAOYSA-N 482.396 3.838 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005539 JVBHQGVQUZXKGK-OAQYLSRUSA-N 484.574 3.549 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20020683 ONWAXGFUDNJGHD-MRXNPFEDSA-N 458.511 3.891 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc([C@H](C)CC)cc1 21555164 JKTBOYATTKEICD-OAHLLOKOSA-N 486.565 3.575 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1 22705582 MYLZJSASRQBHAE-UHFFFAOYSA-N 479.558 3.804 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC(=O)c3cccn3C)n2C2CCCCC2)cc1 23934969 CJMJUXPSALGKOX-UHFFFAOYSA-N 453.568 3.846 0 40 JHAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 24609227 CTZJATXKOKQEKJ-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613417 JKYHBXAHJPDUDG-UHFFFAOYSA-N 471.019 3.929 0 40 JHAB CCCCn1c(=O)n(C[C@H](O)COc2ccc3ccccc3c2)c(=O)c2c1ncn2C1CCCC1 25052033 HZVYELSZXGNNCN-QFIPXVFZSA-N 476.577 3.868 0 40 JHAB O=C1CCCN1Cc1nnc(SCc2nc3ccccc3n2C(F)F)n1-c1ccccn1 25608749 DBLKHVNQLYAKJJ-UHFFFAOYSA-N 455.494 3.822 0 40 JHAB COc1cc(/C=c2/sc3nc(-c4ccccc4OC)nn3c2=O)ccc1OCCC(C)C 26534118 LKBUFFQURABLGL-KGENOOAVSA-N 451.548 3.808 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(CN4C[C@H](C)O[C@@H](C)C4)cc3)n2)o1 28893076 GKQGUXQQOFXHAV-HOTGVXAUSA-N 468.579 3.901 0 40 JHAB CCN(CC)[C@H](CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1 31657896 DATOHEHRQMXPBF-VWLOTQADSA-N 485.694 3.863 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc(OC(F)F)c(Cl)c1 32724362 UMNOWXQTARHMLM-UHFFFAOYSA-N 463.803 3.615 0 40 JHAB COc1ccc(Br)c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)c1 33645894 BBQGPCAJUPZPLW-GZTJUZNOSA-N 461.337 3.924 0 40 JHAB COC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 35361102 QTEPKDFMZZYGBS-ADQPHKRCSA-N 450.622 3.662 0 40 JHAB biogenic CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccco3)C2)cc1 40158757 MIFWZJUICYTOSI-HNNXBMFYSA-N 478.324 3.998 0 40 JHAB CN(C)C(C)(C)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ncn(C)c1Cl 48275862 SFQONHRRHYWNHT-UHFFFAOYSA-N 453.823 3.911 0 40 JHAB COc1ccc(OC)c(CNC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)ccc3OC)o2)c1 51317336 IGEMSTOHIVQSQU-UHFFFAOYSA-N 479.938 3.863 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)cc1 57317206 MCWLJVKXUNZOLG-UHFFFAOYSA-N 475.545 3.684 0 40 JHAB O=C(CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)NC1CC1 58160497 XXOZOWKEDWMHOR-UHFFFAOYSA-N 470.602 3.821 0 40 JHAB O=S(=O)(c1c(Br)cc(F)cc1Br)N(C[C@@H]1CCOC1)C1CC1 58181239 MVESXTNIELLNDX-VIFPVBQESA-N 457.159 3.540 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3cc4ccc(C)cc4nc3C)C2)cc1 60359506 USTKULKKVFNVEL-HXUWFJFHSA-N 451.592 3.991 0 40 JHAB Cc1ccc(Cl)cc1N1CCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 62656778 QSZLHNJXLNQDDW-IBGZPJMESA-N 491.057 3.582 0 40 JHAB CCOC(=O)[C@H](CSC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)NC(=O)C(C)(C)CO[N+](=O)[O-] 68605235 PISRPOXOSQXLIT-LPHOPBHVSA-N 482.599 3.531 0 40 JHAB C[C@H](CCC(=O)N1CCSCC1)[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 72325155 FWBMVKAALUUDMW-SREHDYERSA-N 493.754 3.940 0 40 JHAB biogenic O=C(NCCCCN1CCCC1)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 89779516 CKATXJANBOFGSL-UHFFFAOYSA-N 469.596 3.783 0 40 JHAB Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc4c(c3)NC(=O)CS4)C2=O)cc1 96054728 OFPPVORVGNVFKM-VCHYOVAHSA-N 453.545 3.506 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1 100893598 MLAQLZSKAUFZPB-KPFFTGBYSA-N 450.354 3.654 0 40 JHAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)C1 103054259 IMAGKWKPRKQBIK-SZNDQCEHSA-N 451.543 3.780 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(Cl)c1 143961382 FUBDDTBSFVDZOM-UHFFFAOYSA-N 463.987 3.807 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC(C)C)CC3=O)cc2)cc1Cl 149719165 IMGGGDJBWWUTLX-KRWDZBQOSA-N 457.958 3.791 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222622016 QAZFBIWKEDAMKK-QFIPXVFZSA-N 491.629 3.541 0 40 JHAB COc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 223520466 BDTNWPKNHKCOGB-UHFFFAOYSA-N 488.993 3.877 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C(=O)NCCO)c2ccccc2)cc1 223526143 QKLPCKWVQIVSGP-VWLOTQADSA-N 482.964 3.606 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 223730740 PJISMKLQMXGWGQ-ZIAGYGMSSA-N 474.501 3.755 0 40 JHAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC2CCCC2)c1 223805925 GPEDXGWKLFRSCL-HXUWFJFHSA-N 475.589 3.847 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 223849788 NWMACEKNLXJZTF-UHFFFAOYSA-N 470.547 3.684 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1I 224142434 LBGRWSQJHGFVOE-UHFFFAOYSA-N 481.739 3.619 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1Cl 224143101 ABGKOXPMOXRKCY-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224154291 ZHTFTTOMGJTISW-NRFANRHFSA-N 494.057 3.666 0 40 JHAB C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(F)c1)S(C)(=O)=O 224170848 JBBXWGMNIVLIJL-NSHDSACASA-N 454.936 3.791 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224528930 SHLRFHYVRKJZAD-QHCPKHFHSA-N 487.666 3.649 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224714264 NGIRTPRWDCKDJB-JOCHJYFZSA-N 494.057 3.686 0 40 JHAB COc1ccccc1N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O 224741116 FXZIGYQETVBXHV-UHFFFAOYSA-N 456.539 3.773 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225144826 QRXBAZHOXQOJHI-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1OC 225752236 KXTSLEJMHYHMJL-UHFFFAOYSA-N 484.599 3.949 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)Cc2ccccc2)cc1 226008990 PPXWMRWOMRQSSP-IBGZPJMESA-N 450.560 3.864 0 40 JHAB O=c1c(=Cc2ccc(Br)cc2)sc2nc(-c3ccccc3Br)nn12 254817468 WRHMKEINFCIJDZ-UHFFFAOYSA-N 463.154 3.891 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](CC(C)C)NC(C)=O)CC[C@@H]3O[C@H]21 257204774 AWFZPXAUIPJFCW-JOLONKIQSA-N 458.599 3.712 0 40 JHAB Cc1cc(C)n(CC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n1 257223042 DVQMVOHIYZMQHE-CHQQOIJLSA-N 467.566 3.655 0 40 JHAB COc1ccc(C(=O)N2CCN(C(C)=O)C[C@H]2c2ccccc2OC)cc1NCc1ccncc1 257322106 WEPVRQOUSDCFRP-DEOSSOPVSA-N 474.561 3.757 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3cc(Br)ccc32)C1 260731211 DOCIZUYOJQXJGW-KRWDZBQOSA-N 493.423 3.756 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@H]2C)n1 260742691 YDYUPIKXKAXSKQ-HXUWFJFHSA-N 483.686 3.505 0 40 JHAB Cc1cc(Br)ccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NC1CC1 408582501 WTSFFFQEKGQWMH-UHFFFAOYSA-N 489.757 3.967 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(OC)c2)cc1 408664746 JWQIIHDLQIQNPN-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 408664896 PRZOHHWNIXZVTB-HSZRJFAPSA-N 456.498 3.693 0 40 JHAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O 409202196 PYGPFFNQQKXOEZ-YBEGLDIGSA-N 485.942 3.670 0 40 JHAB COC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21 409239825 QSPIBCYOBWYSJQ-DJKKODMXSA-N 467.478 3.628 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OC 409269145 FYBZRQHVHLPZHD-MTJSOVHGSA-N 498.557 3.929 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccccc1Cl 409391309 MUTRTADSQUOWCB-UHFFFAOYSA-N 458.967 3.822 0 40 JHAB CC(=O)N1CCC(CC(=O)N2CCC(Cc3ccccc3)CC2)(N2Cc3ccccc3C2=O)CC1 1565524126 AVYXXUWINSSNOT-UHFFFAOYSA-N 473.617 3.895 0 40 JHAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2 1615191149 JBIZYPRUPVVYOZ-UHFFFAOYSA-N 478.589 3.830 0 40 JHAB CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccc(Cl)cc2)CS4)C1 642551 ZEAADACZPMHVJI-UHFFFAOYSA-N 460.968 3.984 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 1375112 USOFTIHTEHXUMG-HSZRJFAPSA-N 480.613 3.981 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)c(OC)c1 2333484 VPSUYCDRFQZVBH-UHFFFAOYSA-N 462.535 3.781 0 40 JHAB COCCN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(C)cc1 2484412 YPCIWROJQNBTOS-HXUWFJFHSA-N 452.576 3.801 0 40 JHAB CN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(c1ccccc1)c1ccccc1 3326148 QUUYRHAXGCDHAD-UHFFFAOYSA-N 450.560 3.569 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1 3354727 VCACRGYEDWPXEN-UHFFFAOYSA-N 451.548 3.601 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 8825745 DCIOMVRUZGJHFT-ONOMSOESSA-N 499.567 3.911 0 40 JHAB O=C(CCn1c(=O)oc2ccc(Cl)cc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8843668 CPFHAUZNMVORJF-UHFFFAOYSA-N 478.939 3.534 0 40 JHAB CC(C)CNC(=O)[C@@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(C)C 8877306 UARZRUPWDFNYQI-DEOSSOPVSA-N 498.620 3.677 0 40 JHAB biogenic CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)c1 9120310 GFUBTPJVAOQXKD-SFHVURJKSA-N 477.999 3.696 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ncc(C)s3)cc2)cc1 9284532 DCKRYTXRDLIFSB-UHFFFAOYSA-N 461.565 3.693 0 40 JHAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(c2cccc(OC)c2)[C@@H](C)C1 9348943 HSOCWKNBCAPUHR-SFHVURJKSA-N 464.566 3.811 0 40 JHAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 9477394 JPXIZHMHDDERRQ-UHFFFAOYSA-N 469.607 3.742 0 40 JHAB O=C(COC(=O)CCCNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(OC(F)F)cc1 9493031 UPIRXXGDYRLQIS-UHFFFAOYSA-N 492.500 3.682 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(N)[nH]2)c1C(=O)N1CCCCC1 9512937 URGAJRUSWVQVAX-UHFFFAOYSA-N 456.597 3.781 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc1 9518573 WWULBKKSFKNLBN-UHFFFAOYSA-N 482.562 3.799 0 40 JHAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1 9600041 LVOWNTWLSVKAIO-UHFFFAOYSA-N 492.966 3.954 0 40 JHAB C[C@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N1CCN(c2ccccc2)CC1 9635438 XNWDJHFFFGQXNC-INIZCTEOSA-N 468.648 3.834 0 40 JHAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccccc3Sc3ccccc3)C2=O)cc1 9685063 LVFWYFQWUUAVCG-UHFFFAOYSA-N 461.499 3.780 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1 9704154 XZLQLWHDHVROTA-ROUUACIJSA-N 458.580 3.766 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc2c1 9714896 SGFZVRDBDSTYEA-UHFFFAOYSA-N 487.584 3.753 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 9726591 DOEGNQGCEPBZPR-QHCPKHFHSA-N 499.633 3.716 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 9792731 XRIJNYOZMPBTNK-QFIPXVFZSA-N 489.601 3.563 0 40 JHAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)cc1 9952879 WCPXPLJTOBAAHE-UHFFFAOYSA-N 493.511 3.546 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 9995135 SHKGWBVWGHMOLA-UHFFFAOYSA-N 459.959 3.587 0 40 JHAB NC(=O)CCCCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2ccccc2c1=O 10606189 RGLBRARKHHXHOA-UHFFFAOYSA-N 458.971 3.826 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1cc(F)ccc1Br 10769914 ZURFYOJNEXDKGM-UHFFFAOYSA-N 461.378 3.754 0 40 JHAB O=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)Nc1ccccc1N1CCCC1=O 11277445 HVEBMRLHNOLGHS-UHFFFAOYSA-N 463.515 3.923 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11450540 HYORRYHZBFCWAP-GFCCVEGCSA-N 463.408 3.792 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NS(=O)(=O)c2cccc3cccnc23)c1 11851919 YDYGHQYXDCNVKH-UHFFFAOYSA-N 453.973 3.720 0 40 JHAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1 12548651 ZTRWIQMXSQVBOJ-UHFFFAOYSA-N 451.264 3.905 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 12824612 BKTKYLOKIBNACH-SFHVURJKSA-N 465.575 3.810 0 40 JHAB COc1cc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(OC)cc1Cl 12892390 CGXJDCQRCFUBMX-UHFFFAOYSA-N 472.895 3.922 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 12904137 ARAZVIVGOAETGG-UHFFFAOYSA-N 458.536 3.580 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O 12973125 YZUXWCOIBJNQOH-UHFFFAOYSA-N 460.895 3.505 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)N2CCCCC2)cc1 12974412 JHURBKLUGOTZCY-ZEQRLZLVSA-N 499.677 3.899 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 12997222 RVVANWMDPXROTE-UHFFFAOYSA-N 456.495 3.670 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)NCc1ccc3c(c1)OCO3)CC2 13119804 CZVSCDKBRXRZJM-MHZLTWQESA-N 460.530 3.696 0 40 JHAB CCC[C@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501056 WOMDHHHAUASMMN-HSZRJFAPSA-N 468.602 3.754 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 13501456 WNCNNZZBFNXVBE-HYBUGGRVSA-N 484.572 3.603 0 40 JHAB CN(CC(=O)Nc1ccccc1-c1ccccc1)CC(=O)N1CCN(Cc2ccccc2)CC1 14165928 CQLYHYWJLCGXBU-UHFFFAOYSA-N 456.590 3.568 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)c(C)c1 15019280 CBAHBCGZRRPVMR-KRWDZBQOSA-N 465.579 3.958 0 40 JHAB COc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)c1ccccc1I 15228198 YFDZLJBCSYPYHZ-DHDCSXOGSA-N 481.267 3.843 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(NC(=S)Nc3ccc(SC(F)F)cc3)C2=O)cc1 16308432 WQRBOGXBPOLVIT-LJQANCHMSA-N 452.508 3.679 0 40 JHAB COc1ccc(C=O)cc1Cn1c(=O)n(CCCCC(=O)NC2CCCCC2)c(=O)c2ccccc21 16840250 PSWALTDZYBPHRZ-UHFFFAOYSA-N 491.588 3.652 0 40 JHAB COc1ccc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)n2)c(OC)c1 16844080 WMYCNVKHVCSQII-UHFFFAOYSA-N 468.520 3.506 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 18978489 KJRCCZGKFHDCSA-UHFFFAOYSA-N 493.497 3.666 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)cc2c1 19823784 YIMXIEZADSUWMS-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1 19859687 KNUFSBSYSMKNRB-OAHLLOKOSA-N 452.960 3.538 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1 19867688 IMCQVFJSPHVCJP-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19973157 UUGBHQSBEUUFMK-XMMPIXPASA-N 489.599 3.937 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004709 NYFYHTLWPSZMHK-QHCPKHFHSA-N 480.586 3.927 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1OC 20021657 UMAAPSCPPKHMJA-GOSISDBHSA-N 490.622 3.879 0 40 JHAB COc1cc([C@@H]2CC(=O)c3cnc(N4CCN(c5ccccc5F)CC4)nc3C2)cc(OC)c1OC 20101947 HNZDODBXPWNLFY-KRWDZBQOSA-N 492.551 3.881 0 40 JHAB CCc1cccc(NC(=O)c2cc(-c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)[nH]n2)c1 21806465 GUFWEHPXBOSDFW-UHFFFAOYSA-N 454.552 3.685 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1)c1ccccc1 21884430 GYNUMQCZUNOOOQ-FQEVSTJZSA-N 459.575 3.660 0 40 JHAB CCCCOc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(O)c4ccccc4n3)CC2)cc1 22053178 WYXJKAGKMUCMCO-GOSISDBHSA-N 470.595 3.582 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(Br)cc1F 22252738 XFEYGJAFUYAFOU-UHFFFAOYSA-N 475.336 3.644 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1OC 22540137 XZHBKAVJTWNNIZ-PMACEKPBSA-N 474.623 3.907 0 40 JHAB Cc1ccc(Sc2ccc(NC(=O)CN3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1C 22921553 QCQFNRBHRLDKCE-UHFFFAOYSA-N 466.651 3.633 0 40 JHAB O=C(Nc1cccc(I)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 22962286 RMSBAGYTUCJXFT-GFCCVEGCSA-N 496.779 3.798 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)Nn3cnc4ccccc43)ccc2Cl)cc1 28813898 FOZQYCCKBBHQPF-UHFFFAOYSA-N 456.911 3.883 0 40 JHAB COc1ccc2c(C)c(CCC(=O)OCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)c(=O)oc2c1 32854404 ODPNXKNAKRVCQR-UHFFFAOYSA-N 495.923 3.950 0 40 JHAB O=C(/C=C/c1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 34857913 CZNPXAHFZQSSEZ-FMIVXFBMSA-N 479.606 3.822 0 40 JHAB Cc1c(CCC(=O)N2CCN(Cc3ccncc3)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 36359019 XNFCLAHVKHDRSX-UHFFFAOYSA-N 475.589 3.877 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1 38486966 UNWSLNAPQUTNBB-UHFFFAOYSA-N 472.530 3.952 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)cc1 38754597 CUHASVKFOPXYLS-UHFFFAOYSA-N 460.559 3.936 0 40 JHAB Cc1ccc([C@H](CNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)N2CCOCC2)cc1 40156862 SBVFCJRRYGVMBX-NRFANRHFSA-N 454.958 3.821 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)CC1 44791717 DSVRWMIPWDGNGG-UHFFFAOYSA-N 479.602 3.548 0 40 JHAB CC1(C)CCCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)C1 44843355 YRALMGPBXWJZFC-UHFFFAOYSA-N 457.434 3.640 0 40 JHAB COc1ccc(NC(=O)CSc2cc(N3CCN(c4ccccc4OC)CC3)ncn2)c(OC)c1 49006766 LFKJICWQSAYFTK-UHFFFAOYSA-N 495.605 3.560 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)o1 57373650 SBBHRQMBRYOQDR-AWEZNQCLSA-N 453.524 3.540 0 40 JHAB CCc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccco2)cc1 64817461 DHKHLYDODRZNGI-UHFFFAOYSA-N 451.552 3.856 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67205022 HSQKTIJEPHNYRW-XMMPIXPASA-N 499.011 3.732 0 40 JHAB O=C(Cn1nc2c(Oc3ccc(F)cc3)nc3ccccc3n2c1=O)NCc1ccccc1Cl 85644517 WQTBUXXTIZZEHK-UHFFFAOYSA-N 477.883 3.945 0 40 JHAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111759 VMONFHDFKYOLJJ-ICSRJNTNSA-N 484.434 3.584 0 40 JHAB biogenic,in-vitro C[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2C(N)=O)C1 96288465 JICVAXODIAFQLF-AWEZNQCLSA-N 480.556 3.751 0 40 JHAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n(C)c12 100820375 HLFVGDVQEJRXHQ-OQTLSSFXSA-N 473.620 3.800 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)cc(F)c4n3C)cc2)C1 100823713 BOAVNFSHIYLKJS-ZDMOJVBNSA-N 479.574 3.926 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=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)c1 101220385 IZPBNGAWAXXAGX-JMUUMUGDSA-N 483.564 3.694 0 40 JHAB COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 222551372 GUHWJWZTPLDGIC-HXUWFJFHSA-N 468.575 3.574 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Br 222619906 VIAYEXOAVHLGLK-LBPRGKRZSA-N 457.727 3.784 0 40 JHAB COc1ccccc1CCCNC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222717680 QXEPIBLJDLXLTA-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB Cc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223176021 KOEPLFGINUHSFY-DQEYMECFSA-N 461.635 3.876 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223593775 KSEYPUWINMBEFN-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB Cc1cc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)ccc1N1CCCC1=O 223605871 YUCAOADKKCOTFH-UHFFFAOYSA-N 460.943 3.646 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2ccc(F)cc2)cc1OC 223845799 DUBDGFVPJAMNHB-UHFFFAOYSA-N 462.543 3.655 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224052411 UFLNTUWFVJIDNU-UHFFFAOYSA-N 469.003 3.652 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@@H](C)C(=O)NCC(C)C 224134939 XOQXHPYGVXUULB-FQEVSTJZSA-N 463.578 3.561 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224575065 CWGLBDPNLDVZTL-QFIPXVFZSA-N 459.546 3.752 0 40 JHAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)S(C)(=O)=O 225349889 FUNIZDRWDIFASM-UHFFFAOYSA-N 451.548 3.621 0 40 JHAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc21 225685221 PHFSXVNVSZNHNK-UHFFFAOYSA-N 450.592 3.545 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)s2)cc1 225766986 KXQPAQBPYBIIBN-UHFFFAOYSA-N 474.583 3.833 0 40 JHAB CCN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1 226070966 ODSUFIHJYMFMBQ-UHFFFAOYSA-N 487.803 3.711 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C1=O 248131776 BEQOXGCSKKKBTA-LGIZFMHMSA-N 486.355 3.742 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1OC 260743693 PLFAWYAPNVAYSX-GFCCVEGCSA-N 496.998 3.669 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 260759695 CYLOHSXMHHNZDG-WMZOPIPTSA-N 450.988 3.768 0 40 JHAB COc1cccc(N(CCCC(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)S(C)(=O)=O)c1 260790718 GVMWXSJGXWMUSU-NRFANRHFSA-N 460.596 3.968 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)c1 408555371 WWTAHCGLTBAXND-AWEZNQCLSA-N 483.384 3.506 0 40 JHAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC2CC2)c(Br)c1 408580985 SEAKELKEGNYQJP-UHFFFAOYSA-N 489.757 3.967 0 40 JHAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 408601659 BCPLADZSKGDXCJ-UHFFFAOYSA-N 480.590 3.540 0 40 JHAB COc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408661736 CEQINIIAZZXBCQ-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C)cc2)cc1OC 409193115 CBILTTGIDXIRIN-UHFFFAOYSA-N 484.574 3.551 0 40 JHAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409351274 SYKAVXFNPHRVDO-UHFFFAOYSA-N 451.596 3.626 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409375524 LZFWOIJEDWTNAN-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 409393131 VNLSRVMGZPXDEL-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB Cc1cccc(NC(=O)N2CCC(c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)CC2)c1 1324502 FXRLCNHCBREEGS-UHFFFAOYSA-N 477.956 3.936 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1339225 PWYDTFXSKZRRGW-AREMUKBSSA-N 483.528 3.746 0 40 JHAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1 2154978 ZGMUCIVJSCWNTL-HOFKKMOUSA-N 491.588 3.685 0 40 JHAB biogenic CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(I)cc2)cc1 3373686 AUXWPKTYFSGIOH-UHFFFAOYSA-N 494.329 3.500 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 8800310 OZGDDDXQUDPZQF-UHFFFAOYSA-N 458.470 3.677 0 40 JHAB O=c1c2ccccc2nnn1CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 9119786 KWQZPUICLYHRRF-MRXNPFEDSA-N 454.943 3.632 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 9128431 IQFIYFHFUQVYLF-UHFFFAOYSA-N 499.614 3.937 0 40 JHAB Cc1nn(CC(=O)N(C)[C@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 9155001 AVGMPFHNOCYNTO-DEOSSOPVSA-N 478.618 3.787 0 40 JHAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1ccc(F)cc1 9226224 AISWIXRQMHPWNQ-MRXNPFEDSA-N 467.522 3.574 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 9244522 PHNNRGHGOBXKQH-JOCHJYFZSA-N 497.617 3.676 0 40 JHAB O=C(Nc1ccccc1)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9245559 CUBVCYDIFLUFTM-UHFFFAOYSA-N 469.588 3.647 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 9262328 JUHNJFAARVMKIK-UHFFFAOYSA-N 463.922 3.528 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)nc2ccccc2c1=O 9284810 VPUPILXTCVJEMP-JOCHJYFZSA-N 487.581 3.803 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3cccs3)n2-c2cc(C)ccc2OC)NC(=O)N[C@@H]1C 9285758 WJANZFVOMWDLCL-CQSZACIVSA-N 499.618 3.923 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccc(OC)cc3)n(CCc3ccccc3)c(=O)c2n1 9299951 QOHROFFSZYDLCE-UHFFFAOYSA-N 463.563 3.595 0 40 JHAB C[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9335826 XBPLWMYKQFEXGS-KRWDZBQOSA-N 452.536 3.660 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n(C)c12 9404871 HZCIJVWICMIGJW-KUEXCRODSA-N 473.620 3.656 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCn3cnc4ccccc43)cc2)cc1 9477699 JBDOZKYRCHUGFC-UHFFFAOYSA-N 490.585 3.538 0 40 JHAB CCOC(=O)C1=C(COC(=O)C[C@H](C)c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 9545924 UEAXYUFJYSATRV-QMHKHESXSA-N 452.507 3.603 0 40 JHAB Cc1ccc2nc3c(c(C(=O)OCC(=O)Nc4cc(S(=O)(=O)N(C)C)ccc4C)c2c1)CCCC3 9562042 RMSTUVULUJYOED-UHFFFAOYSA-N 495.601 3.776 0 40 JHAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1nc(-c2ccccc2)cs1 9633472 GVEOXYZTJJBLJE-QGZVFWFLSA-N 499.614 3.781 0 40 JHAB Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)CSCc3ccc(Cl)c(Cl)c3)oc(C)c12 9713881 WQJHTRHROFVFBK-UHFFFAOYSA-N 470.334 3.855 0 40 JHAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12 9873941 MTJUEDDIGASKAL-UHFFFAOYSA-N 474.995 3.669 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC(F)F)cc1 9955276 SNMPTIFLHDLDEI-UHFFFAOYSA-N 453.511 3.781 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 10219495 FWRWGZAKVXSART-SFHVURJKSA-N 462.955 3.529 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c1 10313947 XGVIWTSWMABCQB-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)NCCc3ccc(Br)s3)CC2)c(F)c1 10360356 ZNEZTQXLCFFXML-UHFFFAOYSA-N 454.365 3.927 0 40 JHAB Cc1cccc2c(=O)n(CCCC(=O)Nc3cc4c(cc3Br)OCCO4)cnc12 10447368 OAWLHFUYCHXAMO-UHFFFAOYSA-N 458.312 3.658 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1 12479525 DCDWMUPKCHJFCV-QFIPXVFZSA-N 493.633 3.991 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nncn2-c2ccccc2OC)c1 12517560 QOPNJWUEHRZXSN-SFHVURJKSA-N 454.552 3.749 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C2CCCC2)o1 12703781 NBNCONNMNHZDQM-XMMPIXPASA-N 494.571 3.952 0 40 JHAB CN(C(=O)CSc1nnnn1-c1ccccc1)[C@]1(c2ccccc2Cl)CCCCC1=O 12749198 BTFMSKYEVBWNHM-QFIPXVFZSA-N 455.971 3.905 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)N(CC)CC)CC2)cc1 12751449 FKJBZKCEWVKBSI-RUZDIDTESA-N 487.666 3.685 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 12916773 KOLQSDJEEXLNQG-OAQYLSRUSA-N 488.613 3.890 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC 12917928 RIPRQTSDSVBGDR-QGZVFWFLSA-N 483.384 3.648 0 40 JHAB CCOc1ccc(-c2nnc(COC(=O)c3sccc3S(=O)(=O)N3CCCCC3)o2)cc1 13022135 DDKBJCHHCRQNSY-UHFFFAOYSA-N 477.564 3.728 0 40 JHAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 13053488 ASTWSANYAMQMDG-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(c2ccccn2)CC1 13056083 QPYSQAMAWGQZEM-UHFFFAOYSA-N 474.565 3.909 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1cc2c(cc1Br)OCCO2 13061928 LVKUJTXWUDVGHM-UHFFFAOYSA-N 455.736 3.953 0 40 JHAB CCN(CC)[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1 13063516 CRVUPKSDGVTHGK-JOCHJYFZSA-N 462.571 3.877 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc3c(s2)CC[C@H](C)C3)NC(=O)N[C@@H]1c1cccs1 13135400 CZPSZIVCCSPNJR-HXPMCKFVSA-N 460.577 3.963 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3OC)CC2)cc1 13504815 RSMKSRJFHKGJNP-SANMLTNESA-N 488.567 3.789 0 40 JHAB CC[C@H](OC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)C(=O)c1ccccc1 13856721 DQYXKFVPUBIHOU-YJBOKZPZSA-N 463.317 3.691 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1C 13987828 WBAJQEDNNZWETP-UHFFFAOYSA-N 478.476 3.731 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCNC(=O)Nc1ccccc1 14237768 GEBIABMXBWTACG-UHFFFAOYSA-N 456.852 3.968 0 40 JHAB CN1/C(=C\C(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)C(C)(C)c2ccccc21 17732232 OACJRMAVLFPSNF-STZFKDTASA-N 461.967 3.928 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(SC)cc2)CC1 20018719 PQDFQOLXWOMGQR-HNNXBMFYSA-N 466.600 3.834 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)CC1 20108568 ATMSQPHSGIOEJO-UHFFFAOYSA-N 464.971 3.865 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ccccc2OC)cc1OC 20241986 VWJBBFAZHFHXSK-UHFFFAOYSA-N 464.518 3.702 0 40 JHAB Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc4c(c3)OCO4)nc2s1 20582804 MGWXGBHRAXHCNS-UHFFFAOYSA-N 452.517 3.733 0 40 JHAB O=C(c1cccc(Br)c1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884354 IGXMOGUPSLLTBS-UHFFFAOYSA-N 496.390 3.543 0 40 JHAB Cc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22929103 RWMAPPQDBIIGMO-HHHXNRCGSA-N 482.588 3.666 0 40 JHAB O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 24606172 HKDCPEQYVUGIPM-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB CCn1c(CNc2cccc(C(=O)OC)c2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 24777211 WWLSBOUYKNDHGL-UHFFFAOYSA-N 456.568 3.630 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCCC1 25187933 MBGVMXMECLVTAP-HSZRJFAPSA-N 460.578 3.698 0 40 JHAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(OC)c(OC)c2)c1=O 28538039 ASSYSMCPLDGMAT-UHFFFAOYSA-N 458.540 3.729 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)c1 28635817 YDEFNUCDVHENJU-UHFFFAOYSA-N 465.531 3.753 0 40 JHAB Cc1cccc(C)c1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 30595730 BVAXCEDZXVNJLJ-KRWDZBQOSA-N 469.529 3.656 0 40 JHAB CC(C)(C)c1cc(NC(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)n(-c2ccccc2)n1 31744010 YCBXIJQVSOVHIK-RUZDIDTESA-N 481.503 3.854 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1Cl 32125291 LPQPZKMTZSAZAE-UHFFFAOYSA-N 475.014 3.780 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N(C)Cc3nc4ccccc4s3)CC2=O)cc1Cl 32740990 FISRQDISSHOXSU-ZDUSSCGKSA-N 459.955 3.978 0 40 JHAB Nc1nc(COC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)nc(Nc2ccc(Cl)cc2)n1 32854400 WBBCKTPFULDIFX-OAHLLOKOSA-N 484.919 3.586 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 32971021 ZZAWMSGPVZOOJE-JOCHJYFZSA-N 496.658 3.802 0 40 JHAB NC(=O)[C@@H]1C[C@@H](O)CN1c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 33010943 HVWZBQOMCXQDGC-DOMZBBRYSA-N 461.012 3.551 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 33533126 CYRGHQLAODQDPS-ZKIBYTKZSA-N 462.019 3.585 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 35900384 RYIVNMWRLJRPKY-RBHHUKDOSA-N 460.530 3.879 0 40 JHAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)N1CCc2ccccc2C1 49004131 WGWAIESOMJZEIL-UHFFFAOYSA-N 492.626 3.614 0 40 JHAB COc1ccccc1N1CCN([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1 52569884 UZLRNDHSQJVNMP-HSZRJFAPSA-N 487.025 3.585 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1OC 57316313 NKJIVEPBMNDDSO-UHFFFAOYSA-N 484.622 3.525 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc(F)cc3F)n2)cc1OC 57487215 LHCVWZVRGWESDM-UHFFFAOYSA-N 454.433 3.817 0 40 JHAB C[C@H]1CN(C[C@@H]2CCCN2C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)C[C@@H](C)O1 69982532 CQSJGFJXTDQKOE-QKLQHJQFSA-N 469.586 3.849 0 40 JHAB Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCC[C@H](c3nnc(-c4ccccc4F)s3)C1)CS2 77197931 GRGSJFJNSGIXCH-HOTGVXAUSA-N 485.610 3.961 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(OC)c2)[C@H](C)C1 95483580 RKJFDYCVQJCMCN-MSOLQXFVSA-N 494.592 3.900 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 100664202 YTYVWKQNBOUIQA-WUCADFLUSA-N 455.510 3.901 0 40 JHAB CC1=C[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccccc3Cl)N2c2ccccc21 102801296 YJYDSMJKSIHBNT-RADFVVHLSA-N 476.960 3.977 0 40 JHAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5C[C@H](C)O[C@@H](C)C5)cc4)no3)ccc2O1 103401932 UTJMBYNJAMJBBD-ULQDDVLXSA-N 497.573 3.715 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 108078597 HPHARELDZVKCKC-OUKQBFOZSA-N 485.997 3.928 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1c1ccccc1Cl)[C@H]1C(=O)N(c2ccccc2Cl)C(=O)[C@@H]31 217503693 RCHOPRLASICRFS-HGBPROFESA-N 467.308 3.721 0 40 JHAB CCCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O 217624797 UUJDCLGNMHFLDD-UHFFFAOYSA-N 450.557 3.525 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222447281 MSBQPHAPIDNREM-HSZRJFAPSA-N 463.578 3.703 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222689690 QIXXGBDJLLLMCS-NRFANRHFSA-N 487.666 3.710 0 40 JHAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1CCCN1CCOCC1 223168712 BTZFEKUHUVRFOF-ROUUACIJSA-N 467.458 3.600 0 40 JHAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1C 223942153 RWETYHDJWBWWFJ-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224254811 IDWPYTBNLSUESA-RUZDIDTESA-N 499.677 3.936 0 40 JHAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(F)cc2)S1(=O)=O 224570947 WOAYVVPKAIXKMC-UHFFFAOYSA-N 466.534 3.950 0 40 JHAB COc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225319301 KJTSRWRAYFJLOD-JVDNRXPZSA-N 480.517 3.660 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc2n1Cc1ccccc1Cl 225802001 YJVMBLMDZNBYMD-UHFFFAOYSA-N 480.055 3.919 0 40 JHAB Cc1ccccc1CN(CC(=O)Nc1ccc(CC(N)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1 226032280 GXLDHQWCUGZAGT-UHFFFAOYSA-N 485.993 3.506 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 230071842 BEQOXGCSKKKBTA-WDEBQMKVSA-N 486.355 3.742 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 248133199 LKZBLJXQHFYYFM-VPBXCIAMSA-N 465.509 3.849 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@H](Cc3nccn4cccc34)CC2)n1 257262144 LKGSLHNGGKQOFR-IBGZPJMESA-N 456.550 3.805 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC2(CC1)CO[C@H](Cc1ccc(Cl)cc1)C2 257287815 PRQCFJDWHVLGBB-JOCHJYFZSA-N 455.986 3.826 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)Oc2ccccc21 260458025 MRQOHPBDBFCFLN-DNQXCXABSA-N 450.560 3.818 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@H]1C)S(=O)(=O)c1cc(F)ccc1OC 260731142 CSXSOBUFZKPHGY-CYBMUJFWSA-N 485.375 3.585 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCC2 408606422 KHOJCMZGWCCOGV-OAHLLOKOSA-N 464.609 3.824 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408642290 NVLBBBDCFIRTFS-LPTQZCDUSA-N 466.921 3.978 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408643157 FQDVIDUHEGPQQQ-QDGJQWLKSA-N 466.921 3.620 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1C(F)(F)F 408656585 FTSFZWRLOPJCKX-LATRNWQMSA-N 484.430 3.812 0 40 JHAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408658477 JMMJWJGGSFVTFI-YUXAGFNASA-N 460.530 3.942 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)c1 408661586 XKFRRLVNHGZUIR-GNSUPJDDSA-N 466.921 3.786 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1 408666114 NYXOCNZXVLIHPL-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1C 408668823 RDOWRAJPRGFSGG-OFAXGOBFSA-N 458.514 3.718 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)N(Cc1ccccc1)Cc1ccccc1 409135729 QJQQDAQOEVRTBV-UHFFFAOYSA-N 473.392 3.956 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O 409362074 RTUJHZGSHAKKJH-CXUHLZMHSA-N 463.309 3.838 0 40 JHAB Cc1ccc(CC(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)cc1 513239654 AYWQVEOSRDWSLM-VWLOTQADSA-N 483.612 3.914 0 40 JHAB C[C@@H](NC(=O)Cc1cn2cc(Cl)cc(Cl)c2n1)c1cc(F)ccc1N1CCN(C)CC1 588217828 LMAHNAWZTZJZQV-CQSZACIVSA-N 464.372 3.952 0 40 JHAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(S(=O)(=O)c4ccccc4)CC[C@H]2CC(=O)N3)cn1 1534646971 YZCIEAQOKXOUSO-PMACEKPBSA-N 480.590 3.525 0 40 JHAB COc1ccc([C@@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)cc1 1547138615 CZGMGOHQGZVXQZ-LJQANCHMSA-N 461.518 3.810 0 40 JHAB biogenic COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C](N)c3ccccc3)c2=O)c1F 1560411743 NOOXNFIIXUZNOZ-UHFFFAOYSA-N 494.493 3.999 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 875552 BAWVPYCJGLJAAX-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1 922219 VABJUDPBGXGYAW-UHFFFAOYSA-N 464.544 3.637 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)NCc1ccco1 2636550 XAUWEQOGRRKQJM-UHFFFAOYSA-N 451.573 3.997 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4cccnc4Cl)nnc23)c1 2642311 UIHMAPAWRWAPSH-UHFFFAOYSA-N 492.948 3.821 0 40 JHAB COc1ccc(CN2C(=O)/C(=C\N/N=c3/sc4ccccc4n3C)c3ccccc3C2=O)cc1 3276607 KYHFKMQRIGFTBD-KVGDYLSVSA-N 470.554 3.877 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1)NC1CC1 3506610 JPHOOXNYLDKLCR-UHFFFAOYSA-N 480.542 3.502 0 40 JHAB COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)c1 8613652 WDSCQUQZYRPBKY-UHFFFAOYSA-N 465.890 3.513 0 40 JHAB COc1cccc(-c2nc(CSc3nc(C)nc4c3c(=O)n(C)c(=O)n4CC(C)C)cs2)c1 8719673 YIOWRSZVZHNGEK-UHFFFAOYSA-N 483.619 3.879 0 40 JHAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(OCC)c1 8767373 FUSCLVSNTPGGKT-KQWNVCNZSA-N 495.601 3.869 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)S3)c(=O)n(-c2ccccc2)n1C 8833981 AVXPRMBBZGYKOU-UHFFFAOYSA-N 451.529 3.684 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 9094886 CYOOPHNQSQVAQL-OAQYLSRUSA-N 474.966 3.886 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)NCCC(C)C)cc1 9223854 ZCUPCQAMGCLZIF-UHFFFAOYSA-N 450.557 3.679 0 40 JHAB COc1cccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3OC)c3nc(C)ccc3c2=O)c1 9268172 JMCHRGICQVNLSR-UHFFFAOYSA-N 487.512 3.600 0 40 JHAB CC1CCN(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)CC1 9373502 PZEOCXJFWFKBKG-QHCPKHFHSA-N 481.980 3.964 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)ccc1Br 9389853 FNLCFULUEFRAEW-UHFFFAOYSA-N 489.338 3.506 0 40 JHAB CCOCCCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccncc1 9403364 TVMPGCKONWOAGZ-UHFFFAOYSA-N 471.583 3.863 0 40 JHAB COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc(OC)c1 9469258 RGCFDTPDEYFSBI-UHFFFAOYSA-N 499.564 3.606 0 40 JHAB Cc1sc2ncnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2c1C 9507575 YWHULQFUAWXIOD-UHFFFAOYSA-N 497.067 3.587 0 40 JHAB COc1cc(C(=O)NCCc2csc3nc(-c4cccc(C)c4)nn23)cc(OC)c1OC 9568932 NPQFHDOSNXKJKJ-UHFFFAOYSA-N 452.536 3.765 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1Cl 9667453 XBUCQRUFSXUGPL-GFCCVEGCSA-N 463.968 3.653 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(c2ccc(O)cc2)CC1 9713182 SNFBRHJMSUZADM-UHFFFAOYSA-N 474.590 3.908 0 40 JHAB CN(c1ccc(OCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1)S(=O)(=O)c1cccs1 9818341 DWDRROWEFGLLKP-UHFFFAOYSA-N 485.587 3.718 0 40 JHAB Cc1cccc(CCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1 9831335 PDSDGFDPAHAMQI-UHFFFAOYSA-N 483.547 3.832 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1Cl 9835819 YQNJSJQRCNIVPY-HZPDHXFCSA-N 452.685 3.579 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)N(C)[C@H](C)c1nc2ccccc2s1 9862500 LNWHENYPKLLXRL-CQSZACIVSA-N 454.581 3.982 0 40 JHAB CCOc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 10295012 KSTDNHMHBHBAOI-GOSISDBHSA-N 466.299 3.692 0 40 JHAB CCOc1cccc([C@H]2NC(=S)N(c3ccc4c(c3)OCCO4)C(C)=C2C(=O)OC)c1OC 10353863 UQDAISMLXOUZBM-OAQYLSRUSA-N 470.547 3.748 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc4ccccc34)CC2)cc1 11008494 LUUVNVVLEHPVOO-UHFFFAOYSA-N 466.563 3.773 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c(OC)c1 11584292 INFNULLKLAPAIP-NRFANRHFSA-N 494.560 3.746 0 40 JHAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3scnc3C)c3ccccc32)c(OC)c1 12444617 NKMNSGWOJVBKAP-DEOSSOPVSA-N 452.532 3.519 0 40 JHAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1 12462575 DFYVCPBYRSUYRV-NQIIRXRSSA-N 458.591 3.752 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1 12479472 URUIZFVEKMAFDG-HXUWFJFHSA-N 499.662 3.740 0 40 JHAB CCOc1cc([C@@H]2NC(=S)N(c3ccc4c(c3)OCCO4)C(C)=C2C(=O)OC)ccc1OC 12554383 OOQHZMNJLCPZRG-QFIPXVFZSA-N 470.547 3.748 0 40 JHAB CCN(C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1ccc(F)cc1 12637586 WTKINPUARNEXFM-UHFFFAOYSA-N 459.522 3.527 0 40 JHAB CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 12656070 DQBVDBDLBCGZGX-UHFFFAOYSA-N 487.862 3.844 0 40 JHAB CCCn1c(C)cc(-c2csc(NC(=O)C3=NN(c4ccccc4)[C@@H](C(N)=O)C3)n2)c1C 12754426 YCKYDCYWFLXKAJ-HXUWFJFHSA-N 450.568 3.697 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12911573 MHMRQJUGGUIPIV-MRXNPFEDSA-N 455.433 3.745 0 40 JHAB CCCCn1nc(C)c(C(=O)N2CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)c1Cl 13108247 VYGSXBXTUIAPSQ-UHFFFAOYSA-N 477.034 3.518 0 40 JHAB Cc1ccc2nc(NC(=O)[C@H](NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1 13110810 YTSPKCREJNLTJS-MRXNPFEDSA-N 461.594 3.551 0 40 JHAB O=C(O)c1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13114316 AVLJVGUMGXHMEF-UHFFFAOYSA-N 457.335 3.731 0 40 JHAB O=C(NCCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13593384 KTCSLPOVBHODBE-UHFFFAOYSA-N 459.370 3.892 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681394 CTIYDVPHPFIXJI-XMMPIXPASA-N 493.585 3.563 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(=O)NC(c3ccccc3)c3ccccc3)cc2)no1 13732296 YTVXSZLSXGQMPS-UHFFFAOYSA-N 490.541 3.628 0 40 JHAB C[C@H](NCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)c1ccc(S(C)(=O)=O)cc1 14138607 LIZQYSAQIRDONI-KXBFYZLASA-N 457.577 3.773 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N3CCc4ccccc4C3)c2)S1 14226746 IGLDMUQYUJWOOH-NRFANRHFSA-N 464.591 3.554 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cc2ccccc2oc1=O 14700536 PRUOWLPVYJELDX-UHFFFAOYSA-N 456.520 3.619 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 15420081 HKYBWRRVGPILBW-GOSISDBHSA-N 450.583 3.662 0 40 JHAB COc1ccc(-c2nc3sc(CCNS(=O)(=O)c4ccc(OC)c(C)c4)c(C)n3n2)cc1 15823563 PXJGCECMTBMOEZ-UHFFFAOYSA-N 472.592 3.613 0 40 JHAB COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 15882013 RUWCRWSXIKTRCS-XMMPIXPASA-N 459.546 3.717 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 15979366 HSORARCPESFXQG-CALCHBBNSA-N 478.640 3.793 0 40 JHAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(C)c1 16284999 OCNSGBVWDYPKQR-UHFFFAOYSA-N 492.601 3.751 0 40 JHAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 16680104 GJRAZLPFYYVFRA-UHFFFAOYSA-N 498.914 3.691 0 40 JHAB CCOc1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)O[C@H](C)C2 18238469 MSBJUSBBZDHZOB-QGZVFWFLSA-N 458.580 3.757 0 40 JHAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1nc2ccccc2c(C)c1Cl 19420274 XYHVCOUXGMCHNT-AREMUKBSSA-N 493.947 3.865 0 40 JHAB CCN1CCN(C(=O)c2cc(I)ccc2NC(=O)c2cccc(C)c2)CC1 19908749 MWJVNOPAYYTWBW-UHFFFAOYSA-N 477.346 3.630 0 40 JHAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1 20083552 YFUFSDDIJJIUDO-YKSBVNFPSA-N 461.614 3.506 0 40 JHAB O=[P@@](c1ccccc1)([C@@H](c1ccc(Br)cc1)N1CCOCC1)N1CCOCC1 20530050 ATNHWZAFZVQLQZ-KMRXNPHXSA-N 465.328 3.716 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)S(C)(=O)=O 22252445 GMBKXKNRQBSDID-UHFFFAOYSA-N 464.437 3.900 0 40 JHAB COc1cc(C(=O)N(C)Cc2ccccc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253594 PFRUKDQIHWXHNM-UHFFFAOYSA-N 468.575 3.942 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1 22259531 GMDMTFDSXIDTAL-CQSZACIVSA-N 455.349 3.936 0 40 JHAB O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1c2c(nn1-c1ccccc1)CCC2 22533296 OWLZCSSOJZGHNK-UHFFFAOYSA-N 478.350 3.862 0 40 JHAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCCCCCCCC3)C2)cnn1C 22534496 LAPKCQHTAIBFSK-HXUWFJFHSA-N 452.665 3.919 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1OC 22929373 NBRBFCDSJFPIJE-AREMUKBSSA-N 494.615 3.917 0 40 JHAB CCOc1ccc(NC(=O)CN(C)Cc2nc(O)c3oc4ccccc4c3n2)cc1OCC 24802298 AZPOENPGKSGDRO-UHFFFAOYSA-N 450.495 3.950 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCO4)C2=O)cc1C 25637892 QNQFWBAPLGKGTF-HMILPKGGSA-N 485.540 3.705 0 40 JHAB COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 26100048 VWIWTTXASYTTFS-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCCC1 26115513 UYFLKUMZRLPZMW-JXMROGBWSA-N 485.675 3.664 0 40 JHAB C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCN(C(=O)c2ccccc2Cl)CC1 27537644 PZWOKYBLBUSGPR-FQEVSTJZSA-N 454.014 3.968 0 40 JHAB Cc1nc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)sc1SCC(N)=O 31797477 PJMFMUWVIPSLFI-GOSISDBHSA-N 484.603 3.505 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 32640127 SHCFCNCSMXLZJZ-QZTJIDSGSA-N 464.012 3.670 0 40 JHAB COC(=O)c1c(C)cccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)c1 32848549 DZKKIBSLVWHXEN-MAUKXSAKSA-N 474.579 3.900 0 40 JHAB O=C(O)CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccco1 35683992 ZWBHNKWSMHRHMG-FQEVSTJZSA-N 467.503 3.623 0 40 JHAB CC(C)c1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)s2)cc1 36440954 PONPWDHAAJCRGG-UHFFFAOYSA-N 485.635 3.517 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc(OC)c1OC 39588666 MKATVORVLHBXCL-VMPITWQZSA-N 464.312 3.978 0 40 JHAB COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(OC)c(OC)cc43)C2)cc1 49590397 VMZNWNJHBLTKPI-FPOVZHCZSA-N 494.588 3.630 0 40 JHAB biogenic,in-vitro O=C(c1cccs1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 49890340 PUEBTWQVHDKFPR-NEWJYFPISA-N 484.533 3.918 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)c(Cl)c2)cc1 51316634 BTXIUPZYLIEQHQ-CYBMUJFWSA-N 499.980 3.749 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCC1 59444546 ABULKKFZUZFBBL-UHFFFAOYSA-N 465.413 3.741 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64985998 UQWDHUFMHPNCOT-XMMPIXPASA-N 482.558 3.916 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O 67205520 QVRZDRZIESSWPA-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB CSc1cccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 67208247 GKRXJCGUTGNDEM-UHFFFAOYSA-N 470.352 3.681 0 40 JHAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccsc2c1=O 67216336 ABJXUJRCDYYSRB-UHFFFAOYSA-N 467.528 3.915 0 40 JHAB CCc1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301190 DFBNBCGAQBEGFU-UHFFFAOYSA-N 459.468 3.973 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(c3ccc(OC)cc3)=NC23CCCCC3)cc1 71768926 SCPGNRJTXMKLOD-UHFFFAOYSA-N 463.534 3.802 0 40 JHAB COc1ccc(C2(CNC(=O)[C@H](CC(C)C)N3Cc4ccccc4C3=O)CCOCC2)cc1 79193930 SDLMAOQSZXEDSX-DEOSSOPVSA-N 450.579 3.930 0 40 JHAB biogenic COc1ccc2c(COC(=O)c3cc(S(=O)(=O)NC(C)(C)C)ccc3C)cc(=O)oc2c1 89643168 IPYXJTHGZRKWEV-UHFFFAOYSA-N 459.520 3.544 0 40 JHAB COc1ccc(C)cc1/C=C\C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 96879022 SMILJWKKKZNJBG-PEZBUJJGSA-N 496.567 3.731 0 40 JHAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@@H]1C2 100623411 CDZYOBADMRAMNQ-QINHECLXSA-N 463.397 3.949 0 40 JHAB O=C(CN1C(=O)[C@H]2C[C@H](c3ccccc3)CC[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102653102 GZNFJSDGERIDDW-RLLQIKCJSA-N 484.346 3.744 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(Cl)cc2)C1 222550771 UEDMOFRSUBTJQY-FUHWJXTLSA-N 450.988 3.935 0 40 JHAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1CCN1CCOCC1 223130392 IGALUBFJHHRXDD-GOTSBHOMSA-N 490.658 3.787 0 40 JHAB CCOc1ccccc1N(CCCC(=O)N[C@@H](C)c1cc(OC)ccc1OC)S(C)(=O)=O 223160271 CTEPPZPTABYIPA-KRWDZBQOSA-N 464.584 3.526 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223287202 HCVGNUOKEPTTCV-YADHBBJMSA-N 450.564 3.882 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(C(=O)N(C)C)cc1)S(C)(=O)=O 223364418 CHBVALBEWNKHRN-UHFFFAOYSA-N 451.976 3.535 0 40 JHAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223487784 YJPRNICMQCWSJM-QFIPXVFZSA-N 493.629 3.725 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224699477 GPJSAEMZUDMJCM-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2=CCCCC2)cc1)c1ccc2c(c1)OCCO2 224817212 IJWXTZXJELMYII-UHFFFAOYSA-N 456.564 3.654 0 40 JHAB CN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(=O)(=O)c1cccs1 225000728 BBTNLERUHBTETO-UHFFFAOYSA-N 457.577 3.662 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 225171054 ATIRDEINWGIEDU-LBPRGKRZSA-N 469.535 3.715 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225471270 RCASCHLKHOPYJN-NFBKMPQASA-N 487.666 3.792 0 40 JHAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226013548 HKNDLMWBALPKEO-UHFFFAOYSA-N 453.490 3.947 0 40 JHAB Cc1ccnc(C)c1C(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C)CC1 244975230 IHIYSKBNAJPIQI-KRWDZBQOSA-N 461.532 3.928 0 40 JHAB O=C(NCC[C@H]1CCCCN1C(=O)c1ccc(Cl)c(N2CCOCC2)c1)c1ccccc1 257241918 IAFMRITUKRZJPK-OAQYLSRUSA-N 455.986 3.991 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H]1c1ccnc(-c2ccccc2)n1 257271473 MYMAEHMTWRIHCF-RUZDIDTESA-N 458.562 3.832 0 40 JHAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)Cn2ncc3ccccc3c2=O)o1 257283438 OYINQSNLVYIUOX-QFIPXVFZSA-N 458.518 3.738 0 40 JHAB O=C(N1CCOC[C@@H](Cc2ccc3nccn3c2)C1)C1(Cc2ccc(F)cc2)CCOCC1 257326605 WXVYXWDQEDZEPI-QFIPXVFZSA-N 451.542 3.530 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C)ccc2O1 260773060 ZBSIKAVFOGTRSZ-MHECFPHRSA-N 466.559 3.837 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260880033 BVNSUWGDLANETR-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260997918 RDVRNJSSDLNORQ-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB CCOC(=O)c1cc(OC(=O)c2ccccc2I)n(-c2ccccc2)n1 408527399 FFVZXWXEPORANZ-UHFFFAOYSA-N 462.243 3.873 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c1 408615160 MSLDJPNWMMFJHY-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB COc1cc(C(=O)O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 408635653 GSHHEHQJNHZDLF-UHFFFAOYSA-N 475.666 3.977 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)c1 408655432 CYBQQKMWWPBIRT-SXGOCTTJSA-N 494.931 3.846 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1 408655508 HMXKECBTDDKLPS-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB CN(C)c1ccc(NS(=O)(=O)c2cccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)c2)cc1 408721723 LNTYCZPOVOJUTO-YKSBVNFPSA-N 455.580 3.869 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(F)c2)cc1OC 409005287 UMOHUIXVTYGGMJ-UHFFFAOYSA-N 472.538 3.715 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccccc1Cl 409127175 QHBIDRYDBYJXEE-LBPRGKRZSA-N 451.704 3.637 0 40 JHAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409166103 CMMPFPOFRZTDQW-UHFFFAOYSA-N 473.986 3.550 0 40 JHAB COc1ccc(S(=O)(=O)CCNC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1 2037845413 CQOCQNLCCIWBGY-UHFFFAOYSA-N 473.570 3.580 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918244 CGCFFMUALBQBET-UHFFFAOYSA-N 498.582 3.776 0 40 JHAB CCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 934232 MYHVIKYQAJPAGH-UHFFFAOYSA-N 493.589 3.769 0 40 JHAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C1=O 2644919 HWUHHVCZVDGDEV-RUZDIDTESA-N 483.590 3.990 0 40 JHAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cccc(Cl)c1 3348835 FOCQEYOBGOXLQZ-ZDUSSCGKSA-N 471.362 3.962 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(F)ccc54)CC3)sc2c1 6550709 OXXBGGHGCQQSOG-UHFFFAOYSA-N 454.531 3.854 0 40 JHAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(N3CCCCC3)n2-c2ccccc2)c1 8711024 ITPKTLXZYVAVJC-UHFFFAOYSA-N 457.625 3.800 0 40 JHAB COc1ccc(C[C@H](NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c2ccc(OC)cc2)cc1 8772367 VWPLAIMQZDESNO-IKKGAQDJSA-N 479.577 3.605 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1cccc(OC)c1 8791756 PRSHHZQEAOIMQF-DDKZFYNRSA-N 495.645 3.891 0 40 JHAB biogenic C[C@H](OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 8883863 AGCSOTJCWRZJEI-MNOVXSKESA-N 465.255 3.983 0 40 JHAB CCn1c(CSc2nnnn2-c2ccccc2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8901622 XWDMQQYUJDSUNE-UHFFFAOYSA-N 497.650 3.807 0 40 JHAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 8917022 ZRVBCISDSHADDO-CRYYWNKWSA-N 458.514 3.736 0 40 JHAB biogenic O=C(Nc1nc2c(s1)CC[C@H]2C(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 8979798 XHBDCIBPNXNXLF-GOSISDBHSA-N 476.558 3.503 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)c(C)c3)nn12 9064575 WZMURLLEQCYJKF-UHFFFAOYSA-N 466.592 3.924 0 40 JHAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9089100 OJQBTYFKTDCNKM-UHFFFAOYSA-N 467.529 3.649 0 40 JHAB COc1ccccc1N1CCN(C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)CC1 9130896 UJSJBXFDPIRJTI-UHFFFAOYSA-N 465.623 3.882 0 40 JHAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 9285815 KEFGJXFYKALRRV-IBGZPJMESA-N 484.647 3.627 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccccc3)s2)cc1 9364435 VSMWTZHHXQJYHQ-UHFFFAOYSA-N 456.549 3.627 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2cccs2)c(C)c1 9405356 JYNTZYNOJLWWEF-UHFFFAOYSA-N 451.577 3.952 0 40 JHAB Cc1sc2ncn(CC(=O)Nc3ccc(N4CCOCC4)cc3)c(=O)c2c1-c1ccccc1 9580672 OVLQENIEDIBAMZ-UHFFFAOYSA-N 460.559 3.909 0 40 JHAB C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C)C2 9582415 DNYKWHHWSYTXJP-AWEZNQCLSA-N 482.558 3.658 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCS[C@H]1c1ccccc1F 9730322 FOJWLLWXSIQTPI-QHCPKHFHSA-N 475.545 3.895 0 40 JHAB CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 9731583 ARMZVUNXRRSTGM-HNNXBMFYSA-N 464.547 3.807 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N[C@H](C)c3ccccc3)c2)cc1 9835283 LRHBMEXBTVESAB-LJQANCHMSA-N 465.575 3.745 0 40 JHAB Cc1ccc(OCc2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2N)c(C)c1 9874683 JCKKBAGWCHDHKA-UHFFFAOYSA-N 465.623 3.761 0 40 JHAB O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1C(=O)NCc1ccccc1 9909224 MLDLJDWRDPKRDQ-UHFFFAOYSA-N 491.345 3.728 0 40 JHAB COC(=O)c1c(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)nc2ccccc2c1C 9958065 UMNCSCMDKZIKNX-UHFFFAOYSA-N 463.515 3.713 0 40 JHAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cn(Cc2ccccc2)nc1-c1cccs1 10425438 IMMLUVQTOMPZFZ-UHFFFAOYSA-N 477.590 3.644 0 40 JHAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCCN2CCCC2)cc1 10450098 HBFILTCBGWDBKR-UHFFFAOYSA-N 450.004 3.522 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 10656358 YUMCSNGUNWHCAY-NRFANRHFSA-N 490.988 3.519 0 40 JHAB COc1ccc(N(C(=O)c2snc(C(=O)NC3CCCC3)c2N)[C@H](C)C(=O)NC2CCCC2)cc1 12472421 RLYUTYHHHAVSNE-OAHLLOKOSA-N 499.637 3.500 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](CC(C)C)C(=O)NC(C)(C)C)cc1 12476728 UKVCIMQPMMPAFS-FQEVSTJZSA-N 482.585 3.613 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2cccc(C)c2C)cc1 12552105 CEJQMYBOUIAFNA-UHFFFAOYSA-N 451.548 3.781 0 40 JHAB COc1cccc(-n2cnnc2SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)c1 12586010 CYSILNXCQCKMPJ-UHFFFAOYSA-N 465.560 3.834 0 40 JHAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2c[nH]c3ccccc23)cc1 12781293 OKVDWBCIERBQKS-NRFANRHFSA-N 461.543 3.782 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1 12877521 JDVDWKLWMGNDSV-SECBINFHSA-N 467.500 3.858 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 12944130 GQPUHTFMMLGLTF-UHFFFAOYSA-N 499.618 3.893 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12976428 IBESNKLSJHZTIY-KIZRYQFWSA-N 473.639 3.519 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 13504655 SOEPLDXYFBQFKN-VWLOTQADSA-N 458.541 3.781 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506671 VTLHYLJIKSRPGS-RUZDIDTESA-N 493.560 3.748 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1F 13507278 JUPRTUOIBJMGKF-DEOSSOPVSA-N 478.524 3.685 0 40 JHAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 13681979 WZUCLGNMQAZZLF-SFHVURJKSA-N 469.563 3.620 0 40 JHAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(F)cc1 14111467 UNBMNFBWJKOVCC-ZBFHGGJFSA-N 469.376 3.866 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2Cl)CC1 14276744 HJMCBRVFSTXZJQ-IZZDOVSWSA-N 487.025 3.934 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccc(Cl)cc4)nn3c2C)cc1 15823613 JGSAOFKMPXYIQZ-UHFFFAOYSA-N 490.010 3.899 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959271 FKJSGNLOBVBLTD-SODQHWRNSA-N 479.580 3.509 0 40 JHAB biogenic CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)ccc21 16549460 DRYAKLPHWXOJBK-UWJYYQICSA-N 463.534 3.654 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 17177912 BZOVXZVOTIPXSC-NRFANRHFSA-N 463.962 3.914 0 40 JHAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 17369775 WRJJSHJFLZGFPW-HJPURHCSSA-N 452.507 3.917 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(I)cc2)cc1 18077951 QIJBIOJAXZCGRX-UHFFFAOYSA-N 486.375 3.893 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 19221921 MMGHFCNQTWSCEP-RUZDIDTESA-N 487.583 3.989 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2F)N1CCCN1CCOCC1 19882122 VRKKUDQUEKELAM-OAQYLSRUSA-N 456.901 3.853 0 40 JHAB COc1ccccc1N1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19940560 AMMRMSUGAMFLLR-AREMUKBSSA-N 499.619 3.858 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 20560230 DENMMEYMDDFTSO-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB C[C@H](C(=O)Nc1ccccc1F)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 22786911 FIZBDYYZGUEGBY-OAHLLOKOSA-N 497.621 3.997 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC 22929991 SMFUVQRSYHPECJ-AREMUKBSSA-N 476.625 3.583 0 40 JHAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22932523 YHOBNWGBMNQGDB-HNNXBMFYSA-N 474.955 3.752 0 40 JHAB C[C@H](NC(=O)CN(C)[C@@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1 23005520 SXVMADPZKDNFRD-GJZGRUSLSA-N 453.402 3.723 0 40 JHAB CC(=O)Nc1cccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCCC4)nc3c2=O)c1 23108818 FITIWEUXBBRZAI-UHFFFAOYSA-N 494.602 3.779 0 40 JHAB O=C(c1ccco1)N1CCN(C[C@H](O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 25139965 KZEUYWKETFECQI-HNNXBMFYSA-N 466.378 3.515 0 40 JHAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N(C)Cc1ccc2c(c1)OCO2 25862169 KFBMLOVXXNZJQJ-HNNXBMFYSA-N 465.472 3.730 0 40 JHAB COc1cccc([C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)N(C)C)c1 27595797 AKEBCHLKCHIYAC-RPBOFIJWSA-N 483.634 3.570 0 40 JHAB COc1ccccc1CNC(=O)[C@H](C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 30914092 IKQNUELSLPHXJB-AWEZNQCLSA-N 456.896 3.589 0 40 JHAB Cc1nc(COc2ccc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)cc2)cs1 32065537 QFEXRWJMRGCMHF-UHFFFAOYSA-N 450.608 3.578 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32640026 WOECAGJVVQVLOK-PMACEKPBSA-N 478.039 3.612 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCCC2CCCC2)cc1 32764945 RZVGOFBKZIQJAH-HXUWFJFHSA-N 456.612 3.809 0 40 JHAB COc1ccc(OC)c(CNC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 33287327 DONBYOGPFYBWKU-UHFFFAOYSA-N 460.577 3.829 0 40 JHAB CCN(CC)c1nc2ccsc2c(=O)n1CCC(=O)N1CCN(c2ccccc2Cl)CC1 33308907 MULJJWXLZSJCJZ-UHFFFAOYSA-N 474.030 3.697 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325907 TYNRAUCOMMBEER-IBGZPJMESA-N 467.547 3.550 0 40 JHAB NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 36386311 PUMLZQWMCDMQFK-JOCHJYFZSA-N 458.953 3.694 0 40 JHAB COc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCc4ccc5c(c4)OCO5)s3)c2C)cc1 38654946 UIKZLQLDIDCIRA-UHFFFAOYSA-N 463.519 3.675 0 40 JHAB Cc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c1 40400190 LBFHDAMXUNYMOX-OAHLLOKOSA-N 457.412 3.905 0 40 JHAB CC[C@H](C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1)c1ccccc1 41077467 QDBPVANCZKDKOS-FQEVSTJZSA-N 491.592 3.795 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc12 57607532 ZKIJFJVJSBKOQZ-JOCHJYFZSA-N 458.566 3.513 0 40 JHAB CN1CCN(C(=O)c2oc3ccccc3c2CSc2nccc(=O)[nH]2)[C@@H](c2ccccc2)C1 62580104 PRACEWPLOZSHSH-HXUWFJFHSA-N 460.559 3.937 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NCc1ccc(F)c(Cl)c1 67218187 INSLRGYHCUGFJA-UHFFFAOYSA-N 478.332 3.976 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)c1 67226471 SEONWYDREXLEAA-UHFFFAOYSA-N 469.423 3.727 0 40 JHAB Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)nnn1CC(=O)Nc1ccc2c(c1)OCCO2 67322491 IDARFDMBXLLVAA-UHFFFAOYSA-N 462.293 3.556 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)s3)C2)cc1 77177382 XGDRJSIKMWWPOM-INIZCTEOSA-N 474.583 3.614 0 40 JHAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 89573937 DLMNMDFOTCHPLM-KMPOOHAWSA-N 468.406 3.939 0 40 JHAB O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1 100675971 OWSVNHUGABXGTR-IRLDBZIGSA-N 477.442 3.924 0 40 JHAB O=C1[C@H]2[C@@H](Sc3[nH]c(=O)sc3[C@H]2c2ccccc2)C(=O)N1c1ccc(Br)cc1 100848431 BEIMPRFIOSBXAZ-SQWLQELKSA-N 473.373 3.995 0 40 JHAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@H]43)n2)cc1 101262705 CSIMXYTVCAQPCO-MOPGFXCFSA-N 484.875 3.810 0 40 JHAB CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCCN(CCc4ccncc4)CC3)c2c1 101674685 TWFNKVMERIIJRZ-XMMPIXPASA-N 463.582 3.534 0 40 JHAB O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2ccc(Cl)cc2Cl)cc1Br 102650688 NHIVRFMPWXCPCV-KBXIAJHMSA-N 471.138 3.668 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O)N1CCCC1 205869958 YASBAPKEELAOKM-WUXMJOGZSA-N 490.173 3.576 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 216464139 WFGDRMZYNXDSFE-UHFFFAOYSA-N 462.877 3.773 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2ccccc2F)C1 222607182 KLZHREHAGZTFKE-QGZVFWFLSA-N 468.978 3.937 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223005574 HAXYKBPFYYNDGP-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223193935 FSTZDMRLLUFWEF-DQEYMECFSA-N 461.635 3.876 0 40 JHAB COc1ccc(N(CC(=O)NCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 223585491 VJIKWHAFPUAEMT-UHFFFAOYSA-N 458.580 3.824 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)COc1ccc(C)cc1 223680929 XZETWXSHYBZCSG-HXUWFJFHSA-N 474.623 3.695 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccccc3C(C)(C)C)C2)cc1 223702766 JSEZHQVVKGTHNL-LJQANCHMSA-N 474.623 3.589 0 40 JHAB COc1ccccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223801288 MXLPTALRVJYGNN-UHFFFAOYSA-N 456.539 3.697 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224235666 DPFCRDLQSGIOOB-JOCHJYFZSA-N 490.940 3.631 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCc1ccc(Cl)cc1)O2 224489277 UPQVSGNSKCDTSK-FQEVSTJZSA-N 450.988 3.523 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c1 224511992 YVIBPFREEWJCCJ-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1NS(=O)(=O)c1ccccc1 224727509 PSQBQIXEDOZKIL-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 224910472 CIEREMPKGZTRMG-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(c2cccc(C)c2C)CC1 225733605 VEGGVXHDBTZFEK-UHFFFAOYSA-N 499.677 3.768 0 40 JHAB CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC[C@@H]3CCCO3)n2)CC1 225908118 LSUSHWSLFZLICD-NRFANRHFSA-N 466.655 3.741 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 226007866 RBNQEEAPIFTGGC-UHFFFAOYSA-N 484.549 3.761 0 40 JHAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)COc2cccc(N(C)C)c2)n1 257304039 SJVACANKJOKZAU-HSZRJFAPSA-N 489.576 3.875 0 40 JHAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2CC(=O)N1CC(=O)Nc2ccccc21 257335255 YJIQBSFWQRYMLZ-FUDKSRODSA-N 490.604 3.697 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1 408561154 QZMXIECRKGQWMN-QHCPKHFHSA-N 470.635 3.967 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C)cc3)CC2)cc1Cl 408584518 QSURXZCINYCVBA-UHFFFAOYSA-N 450.988 3.764 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2Br)cc1Cl 408597651 VRGSHPKTLNSPMK-NSHDSACASA-N 461.765 3.807 0 40 JHAB O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408601504 BEAAEJGVYVSWAS-KRWDZBQOSA-N 475.332 3.566 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1C 408613910 YORSGVFDQMCMHX-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408620068 JUEHYOVEEJKGIN-UHFFFAOYSA-N 474.579 3.752 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 408661220 OKRJPOSMWNQTIY-CQSZACIVSA-N 450.413 3.639 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408678282 IFAVGSJOHUDIOC-UHFFFAOYSA-N 451.976 3.665 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCc4ccc(Br)cc4)cc3C2=O)s1 408683447 IBVHUJHSFZAAMS-UHFFFAOYSA-N 458.293 3.767 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700635 JGZPTARIHFPWRQ-FQEVSTJZSA-N 460.596 3.544 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(Br)c1 408700992 PRLGIKROAAYTBU-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408828558 HVESCNKWDZNLFP-XOQYZJNISA-N 492.906 3.994 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2CC)c1 409123192 ABHIKWAXACRVDW-INIZCTEOSA-N 481.578 3.697 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)c(OC)c1 409261591 DWGMZGBZIHZHCE-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc(F)cc3)CCO2)C1=O 643557735 VYNONXLMIFQGGU-SANMLTNESA-N 454.542 3.691 0 40 JHAB C[C@@H]1CC[C@](C)(CNC(=O)COCc2nc3ccccc3n2C)C[C@H](c2ccccc2)[C@@H](O)[C@@H](O)C1 643587521 GRNOFFZXGRQJOO-FEUIUNJPSA-N 493.648 3.928 0 40 JHAB Cc1cc(F)ccc1C(=O)N1CCC2(CC1)[C@@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549167494 PLJNDMBSRDOIEP-HSZRJFAPSA-N 465.569 3.845 0 40 JHAB COc1ccc(CNC(=O)CN2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 2037928473 NRLSYZXWKMKZRG-QHCPKHFHSA-N 467.393 3.914 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccc(C)nc2)CN(C)C(=O)c2ccccc2OCC1 2037988940 OFYQUNQHJVIFJE-MUUNZHRXSA-N 478.637 3.908 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCC(=O)NCc3ccc4c(c3)OCO4)c2C(N)=O)C1 882211 SESDKUJCMHWEBA-OAHLLOKOSA-N 485.606 3.762 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O)C(=O)Nc1ccc(F)cc1 937788 FWLRRJKLDMTWMB-AWEZNQCLSA-N 490.443 3.535 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3C)cc2)no1 955321 IDLZJEULRBRONZ-UHFFFAOYSA-N 480.340 3.872 0 40 JHAB Cc1cc(OCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2c3c(c(=O)oc2c1)CCC3 2126228 FEVMVJXNJGKNHI-UHFFFAOYSA-N 461.514 3.614 0 40 JHAB biogenic COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(F)cc3c2=O)cc1 2693221 BNBDSNAQEIPGNB-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)sc2c1CCCCC2 3295618 ORHADHWVPLNKFR-UHFFFAOYSA-N 471.608 3.815 0 40 JHAB O=c1[nH]c(CN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)nc2sc3c(c12)CCCC3 3347429 OJUYPQNGYVTEAL-UHFFFAOYSA-N 478.647 3.679 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccccc1 6192994 RRISEJARSZJSEU-UHFFFAOYSA-N 494.661 3.908 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 8034310 GGNAEMSQXQYFTF-NOZRDPDXSA-N 488.592 3.704 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1 8943891 LDLPELBKACXMLQ-BVAGGSTKSA-N 491.613 3.645 0 40 JHAB Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 9250877 NQKLWFNUTALPBC-UHFFFAOYSA-N 456.593 3.742 0 40 JHAB CCOc1c(Cl)cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1OC 9252550 MBXLJKHPUQDUBP-UXHICEINSA-N 468.941 3.672 0 40 JHAB CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OCC 9260721 ZQBFOOJMVBDUSD-GZTJUZNOSA-N 489.322 3.887 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9378444 QDNOVRUBMSWUQL-FQEVSTJZSA-N 470.551 3.994 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)cc1 9378510 OKDAXIQPZIUDEZ-JOCHJYFZSA-N 469.563 3.656 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)N2CCCC2)cc1 9396737 NTYPQPOLQXXZBG-RUZDIDTESA-N 485.650 3.827 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1 9414967 LBFKRIMQPXMUIN-UHFFFAOYSA-N 451.483 3.838 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)CC1 9474351 YQECOWCDERIITF-UHFFFAOYSA-N 492.626 3.897 0 40 JHAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1S(=O)(=O)NC1CCCC1 9517099 WLNCQOMVAZBOMU-GGAORHGYSA-N 483.634 3.673 0 40 JHAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)o1 9729619 UDMRYHSVJDRBOA-CRAIPNDOSA-N 491.566 3.661 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1 9778685 ZJCSQWMQWBYHGF-HXUWFJFHSA-N 491.679 3.851 0 40 JHAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9871323 GXFLGRIKPXGGEW-HXUWFJFHSA-N 469.390 3.895 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2cccs2)nn1-c1ccccc1 9956403 TVXDDSMJFTXSSK-UHFFFAOYSA-N 494.598 3.874 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)NCc1ccccc1 10272455 BVNUCUGLBJOWFS-RUZDIDTESA-N 477.973 3.936 0 40 JHAB Cc1nc(CSc2ccccc2C(=O)OCC(=O)NC(=O)NCc2ccccc2)cs1 11596312 BCADXHNMXQJCIT-UHFFFAOYSA-N 455.561 3.927 0 40 JHAB Cc1nc(COc2ccc(C(=O)OCc3cc4c(cc3Br)OCCO4)cc2)no1 12075539 QOBATVMMFXKDBS-UHFFFAOYSA-N 461.268 3.848 0 40 JHAB Cc1ccc(=O)n([C@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1 12630587 PVIBWIWZVVZOTO-RUZDIDTESA-N 461.537 3.685 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Sc2nncn2C)cc1 12650196 SYOXYQGITQAKEQ-UHFFFAOYSA-N 455.359 3.538 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2C2CCCC2)cc1 12682247 TYRAEVQKFZBVHQ-UHFFFAOYSA-N 452.540 3.780 0 40 JHAB C[C@@H](C(=O)O)n1c(SCC(=O)N(C)CCOc2ccc(Cl)cc2)nnc1-c1cccs1 12743247 BPEOTWAJFANWEG-ZDUSSCGKSA-N 480.999 3.935 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cccc(I)c2)CC1 12749545 QTBVNDMDAXUENQ-UHFFFAOYSA-N 477.298 3.798 0 40 JHAB CCN(CC)Cc1ccccc1CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12759237 GFLURXNTLRWANY-UHFFFAOYSA-N 489.546 3.518 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3ccccc3)c3ccccn3)C2)cc1 12784624 JBCZQRMHZZIBKE-NRFANRHFSA-N 465.575 3.724 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCC(C(=O)N3CCCCC3)CC2)cc1 12794501 FNOQHORDZXILNT-UHFFFAOYSA-N 476.621 3.588 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)Oc4ccc(Cl)cc4)CC3)n2)cc1 12805355 KWVRQFMHCUZLCM-INIZCTEOSA-N 456.930 3.510 0 40 JHAB O=C(NCCc1ccc(Br)s1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12811154 QDWRMIRTUXNGFK-UHFFFAOYSA-N 493.395 3.548 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCC3=O)cc2)c(C)c1 12889278 AGZBZICLNNFVLS-NRFANRHFSA-N 455.580 3.530 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O 12899248 GEQBHEGJJJKJQE-MHZLTWQESA-N 486.576 3.553 0 40 JHAB CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 12924964 CJMCUOZRNOAAOZ-UHFFFAOYSA-N 454.592 3.505 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 12984936 BGIGTFWZQHMAPJ-OALUTQOASA-N 471.623 3.626 0 40 JHAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12987496 OWMPTFPXLXCQKZ-HSZRJFAPSA-N 455.605 3.850 0 40 JHAB O=C(CN1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1)Nc1cccc(F)c1 12994703 NMEKGWNDEMQVRS-QPJJXVBHSA-N 464.310 3.523 0 40 JHAB O=C(NC(=S)N1CCCC[C@H]1c1cccnc1)c1ccccc1I 13282913 HIAVWXLISZCDCH-INIZCTEOSA-N 451.333 3.928 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13504676 HETSOYCYELCJIZ-AREMUKBSSA-N 488.567 3.789 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509379 MKMYJCBTKRLCRO-XMMPIXPASA-N 495.942 3.761 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Br)c2)C1 13580663 AWKNZOMSPURRKK-ZDUSSCGKSA-N 471.348 3.636 0 40 JHAB Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)N1CCc2sccc2[C@H]1c1cccs1 14067726 NCXZAVZFXSCWKB-NRFANRHFSA-N 472.661 3.901 0 40 JHAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 14169621 HRDCYRLUJGVJLI-UHFFFAOYSA-N 452.486 3.661 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc(OC)c(Br)c2)cc1 14184605 QPQWRAZFKABVCM-CQSZACIVSA-N 469.401 3.979 0 40 JHAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 14277018 AYHMVLRIIATNTO-UHFFFAOYSA-N 482.993 3.951 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1C 14410858 MCVQTIGFYOQLQD-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 15304240 KPVQQTVGEJWRKK-SFHVURJKSA-N 474.527 3.629 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@H]2c2ccc(OCC)cc2)sc(C(N)=O)c1C 15548357 MRKOMUZGGQWRCG-KRWDZBQOSA-N 459.568 3.506 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OC 16735808 NZUNCLYSSICSMZ-HMAPJEAMSA-N 497.536 3.829 0 40 JHAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3ccco3)nn12 16741290 XOAFPMAOWLPRLR-MOSHPQCFSA-N 455.474 3.951 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(C)cc4)ccc32)cc1 17051014 SHXZZDNLNGGVPF-UHFFFAOYSA-N 472.588 3.946 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N(C)C)cc1 17913411 UHODCYNSYCUSQB-QHCPKHFHSA-N 471.554 3.668 0 40 JHAB C[C@@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1Cl)C(=O)N[C@H]1CCS(=O)(=O)C1 18460270 OWWZZIIHMRPXGH-WBVHZDCISA-N 476.023 3.977 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 18947182 VJJDRLGJOIUOLF-UHFFFAOYSA-N 458.492 3.883 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 19856917 WDGIOMQHEZEOHW-UHFFFAOYSA-N 490.585 3.870 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12 19973070 INLQXRCGLLVHCS-QHCPKHFHSA-N 475.572 3.629 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 20112337 SDNIJEYKOIPVJZ-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB COc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1-c1ccc(CO)o1 20153494 NQTZTMBMMIAVAX-UHFFFAOYSA-N 472.519 3.600 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(C)(=O)=O 20237329 ZPAQXPJCFQOYJD-UHFFFAOYSA-N 461.765 3.824 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)nc2)[C@@H]1c1ccccc1OC 21131711 MVGUFCGVNSPWCP-NVQXNPDNSA-N 479.625 3.561 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)c(Cl)c1 22509427 XTWNEDLWARCSER-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB CN1CCN([C@H](c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22795338 VGAZCZAKOMOPGG-MRXNPFEDSA-N 474.384 3.856 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(C2CCCCC2)CC1 22939382 PHWOCDHEFKLYMS-KRWDZBQOSA-N 456.587 3.631 0 40 JHAB O=C(C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 26111650 TXFKIRVNOUXNAI-UHFFFAOYSA-N 490.069 3.663 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCNC(=O)c2ccc(Cl)cc2)ccc1F 26414937 VRVHQWIRFOIGLS-UHFFFAOYSA-N 489.956 3.748 0 40 JHAB Cc1ccc(OCc2nc(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc1 26935315 JAZODKJJMKNPCV-UHFFFAOYSA-N 465.575 3.646 0 40 JHAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O 29878448 VRTMTRPMXCGZJZ-AREMUKBSSA-N 457.486 3.721 0 40 JHAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(C(=O)c2ccco2)CC1 32101528 UWJXLZKNXHBPMG-XMMPIXPASA-N 459.502 3.924 0 40 JHAB CN(C)c1nc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2n1-c1ccccc1 32145910 CEMRAAXSJSKZTC-UHFFFAOYSA-N 489.601 3.840 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1 32744812 MJRYGZCXJCRJOD-UHFFFAOYSA-N 483.590 3.653 0 40 JHAB COc1ccc(-c2noc(CCC(=O)O[C@H](C)C(=O)N3c4ccccc4C[C@H]3C)n2)cc1OC 32776321 SFHVYVHUUJKTJZ-HZPDHXFCSA-N 465.506 3.596 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 32832317 MZUTWHRKCGHWBV-AHCXZYCDSA-N 457.958 3.633 0 40 JHAB C[C@H](Sc1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 32896052 YIIXCJWHXVFMAM-AWEZNQCLSA-N 485.425 3.589 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2cc(S(N)(=O)=O)ccc21 32946795 AIYDBOSZRACENU-UHFFFAOYSA-N 468.560 3.744 0 40 JHAB COc1ccc(CCNC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC 33325736 PYIXRFVIVQALPG-NRFANRHFSA-N 497.617 3.516 0 40 JHAB O=C(Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O)N1CCN(c2ccc(F)cc2)CC1 38486509 SCZFEDZAPBTDMH-UHFFFAOYSA-N 466.513 3.752 0 40 JHAB CC(=O)N1C[C@@H](C(=O)N(Cc2ccccc2)S(=O)(=O)/C=C/c2ccccc2)Oc2ccccc21 40153249 IRIREKKRBGLSGQ-OSBDDZKNSA-N 476.554 3.830 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccco1 64817477 POPTXLNIIKCASK-UHFFFAOYSA-N 467.551 3.692 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)c1C 67262399 VVSDEDQYYVJQDX-UHFFFAOYSA-N 473.552 3.658 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nccn3nc(-c4ccc(OCC)cc4)cc23)CC1 67290508 FNZKWASXBWCIKQ-UHFFFAOYSA-N 468.579 3.689 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1F 67291645 QTKVDQRQTJGEFL-UHFFFAOYSA-N 472.517 3.758 0 40 JHAB C[C@@H](NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)c1ccccc1 67318234 XAHIQFDAXOBOCQ-QGZVFWFLSA-N 451.486 3.991 0 40 JHAB CCCN(CCC)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 67337581 XMQBXDMHOYMJTN-UHFFFAOYSA-N 496.077 3.720 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N(CC)Cc3ccccc3)c2=O)cc1 67673582 MPYBCMOEANXYSA-UHFFFAOYSA-N 477.586 3.720 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccco2)C1 72314385 LTOVHNHCXXVNQQ-HXUWFJFHSA-N 459.549 3.581 0 40 JHAB 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(c2ccc(Cl)cc2)C1 100399236 YGCTVPQCRPGDFU-IKTUDFLQSA-N 476.916 3.610 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102732835 MGSRZZZNMSSJNF-AOHZBQACSA-N 488.496 3.762 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc2ccccc2c1 107175801 HXWFCGOGBAZVCZ-BPUGDSSMSA-N 457.917 3.924 0 40 JHAB CCc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 197838748 FOWFYNLHJCYXON-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB CCc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 222733766 YAWXTQXAWZJERE-UHFFFAOYSA-N 450.973 3.826 0 40 JHAB CCCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222737203 SJAUAPLYOKATEM-NRFANRHFSA-N 499.677 3.784 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222896924 VNSLZSKXUFBOPT-CQSZACIVSA-N 463.397 3.800 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223621673 JMTQCVGUUIIVFL-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1Br 223695380 ZGVNUVKURBZRJH-UHFFFAOYSA-N 474.380 3.840 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224155493 JWMHBUSVOMOETB-DEOSSOPVSA-N 495.645 3.858 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCOCC1 224324057 QDMHHDYRWIJBQT-UHFFFAOYSA-N 483.615 3.668 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224653549 VFFAZKIVOVZZRM-LJQANCHMSA-N 491.629 3.657 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225025281 QZWDFWAEBRRHMU-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)c2)cc1 225040567 VGYGZMNBLZXQFB-UHFFFAOYSA-N 453.545 3.962 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3OC)S(C)(=O)=O)s2)cc1 225216146 PPUKBFOIDWHFAK-GFCCVEGCSA-N 496.998 3.669 0 40 JHAB CN(c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225250190 VBKMVTXEVHSFOT-LJQANCHMSA-N 472.950 3.735 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1N1C(=O)CCC1=O 225391593 DBFVXTCUAIKSFO-UHFFFAOYSA-N 498.532 3.545 0 40 JHAB Cc1ccccc1-c1noc(CN(C)C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)n1 225666490 DLFVVURYKMFWEO-UHFFFAOYSA-N 478.521 3.528 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(C)c1 225778725 USHLVJCLRAVGIY-UHFFFAOYSA-N 454.495 3.635 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 248121388 DXDNDCDTWHJSJS-LWSSLDFYSA-N 469.472 3.596 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@H]3O[C@@H]21 257208144 BKXIOMCQZZBIAE-VMMBVYDISA-N 475.589 3.919 0 40 JHAB NC(=O)COc1ccc(OCc2ccccc2)cc1CN1CC[C@H](O)[C@@H](Oc2ccc(F)cc2)CC1 257215072 COOKFDKTASRDHL-BDYUSTAISA-N 494.563 3.673 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)cc1NCc1cccnc1 257234230 GSRVOKJNJCOGSP-OAQYLSRUSA-N 471.561 3.681 0 40 JHAB CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)N2CCC[C@H](Cc3ccc4[nH]ncc4c3)CC2)C1 257281975 ORTOYXPNZDMBMS-UNMCSNQZSA-N 474.609 3.639 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O 260740971 CFPMHRZUPNLTSE-KUHUBIRLSA-N 454.976 3.779 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 261050302 LWTVVOGHKAXIRQ-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccccc1O 408544185 SPQDIAWUBZDCTJ-UHFFFAOYSA-N 473.986 3.891 0 40 JHAB CCc1nc(S/C(=C\c2cc(Cl)cc(I)c2O)C(=O)O)n[nH]1 408631337 HSKHOSJDYVIQSY-WTKPLQERSA-N 451.673 3.549 0 40 JHAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408661712 BZINYQFHQOMGDK-UHFFFAOYSA-N 466.412 3.783 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1C 408664176 NVIKXGDPYHCTMS-MNUQHFOJSA-N 472.541 3.964 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408670171 WUKKLFDTLUAUNP-DENIHFKCSA-N 480.561 3.807 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O[C@H](C)CC)cc3)c2=O)=N1 409046992 LWIKLIKCIGMFCI-QFKGKMRPSA-N 476.598 3.976 0 40 JHAB COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 409056619 NEZYHXIROKOUOY-NGTVUAHZSA-O 452.893 3.504 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O 409071671 PLYXKPVKHAHYQA-KIUQOZPWSA-N 465.119 3.515 0 40 JHAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409361764 QXTUISHANFJZSF-UDWIEESQSA-N 462.483 3.978 0 40 JHAB CCN1CCC[C@@H]1CNC(=O)c1ccc(Oc2ccc(C(=O)NC[C@H]3CCCN3CC)cc2)cc1 580595519 KANRWYPSZJYOHJ-DNQXCXABSA-N 478.637 3.907 0 40 JHAB O=C(CN1CCC[C@@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCCOc1ccccc1 585273678 QIZFAARCTVWIHS-QHCPKHFHSA-N 467.393 3.784 0 40 JHAB Cc1c(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)nnn1-c1ccccc1 614935496 KKWWUFGWDAQBCK-UHFFFAOYSA-N 497.481 3.603 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccc2nc(O)nc(O)c2c1 641847591 YQIORUSITHDFQZ-UHFFFAOYSA-N 487.541 3.714 0 40 JHAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCC[C@H]3CCCN(C)C3)c2C1 643571007 QZVFFBBKQXXTNW-HSZRJFAPSA-N 486.701 3.675 0 40 JHAB C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(C(=O)C1CCCCC1)CC2 643588181 BOQFYCLUJSEWGK-NRFANRHFSA-N 483.653 3.602 0 40 JHAB CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(C(c4ccccc4)c4ccccc4)nn23)C1 1501040175 COKZJDQPWWTUTA-GOSISDBHSA-N 453.593 3.505 0 40 JHAB COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC 2060993659 AZENLGVBYZPTCJ-FTXPIHLZSA-N 463.571 3.956 0 40 JHAB Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C 1329746 XRDOQFVKEXQRKF-UHFFFAOYSA-N 475.574 3.911 0 40 JHAB COc1ccc(OC)c(NC2=NC(=O)C[C@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)S2)c1 2419165 GQTGWUZCXNONOI-GOSISDBHSA-N 479.942 3.813 0 40 JHAB CC[C@@H](C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3410453 GICPNDGOXKMVCC-CQSZACIVSA-N 468.535 3.579 0 40 JHAB COc1ccc(C(=O)[C@H](C)OC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(OC)c1 3522442 ODXCPFVJKZEGCV-INIZCTEOSA-N 458.470 3.831 0 40 JHAB COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)CCC(=O)NCc1ccco1 4410587 SHZLCJYGKMGJRK-UHFFFAOYSA-N 457.527 3.851 0 40 JHAB CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)n1 5434015 JLELQUBMKAJENI-BURFUSLBSA-N 466.460 3.988 0 40 JHAB biogenic,in-vitro Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCO4)cc1 8603547 COVUKQHILVBCSP-UHFFFAOYSA-N 476.510 3.510 0 40 JHAB aggregator C[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8719719 YJIGXHWEEINUTA-GFCCVEGCSA-N 488.982 3.926 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)c1 8860159 HYZZNZKCWWLAIV-OAHLLOKOSA-N 468.560 3.513 0 40 JHAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccc4ccccc4c3)cc2)CC1 9095738 JLVOQLQTXTVFEW-UHFFFAOYSA-N 455.605 3.652 0 40 JHAB CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 9157940 IFSXURBLZZKUPV-UHFFFAOYSA-N 455.506 3.748 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Br)ccc1Cl 9376248 SXDVRBVBNZFCKH-UHFFFAOYSA-N 466.763 3.650 0 40 JHAB c1ccc(-n2c(Cc3nc(-c4ccc5c(c4)OCCO5)cs3)nnc2N2CCOCC2)cc1 9440331 DNBCBMMQJFFCHH-UHFFFAOYSA-N 461.547 3.589 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cc(Br)ccc1OC 9593697 ZIPXKNOTBUSFKA-RUDMXATFSA-N 475.339 3.729 0 40 JHAB O=C(NCCn1nc(-c2ccc(Cl)cc2)ccc1=O)c1ccc(I)cc1 9660958 YRCHWLSBMYUAPL-UHFFFAOYSA-N 479.705 3.598 0 40 JHAB Fc1ccc(-c2noc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)cc1 9727352 OTJJCAIUAKHYHL-UHFFFAOYSA-N 452.515 3.644 0 40 JHAB Cc1csc(=O)n1CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 9782445 GOLRGFOXYREMPZ-UHFFFAOYSA-N 485.631 3.500 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9961631 WDRYFYQTEJVCGA-UHFFFAOYSA-N 473.714 3.962 0 40 JHAB COc1ccc(NC(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2C)cc1Cl 10022202 JYKULLDGUAPEAD-UHFFFAOYSA-N 450.944 3.819 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](Cc3ccccc3)N(C)C)cc2)cc1 10138559 LMIHASQVYXTZIB-XMMPIXPASA-N 465.619 3.723 0 40 JHAB O=C(CN(Cc1ccco1)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)Nc1ccccc1Br 10276439 MCNRCLIJCULDJP-INIZCTEOSA-N 488.382 3.801 0 40 JHAB CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)C[C@H]1CCS(=O)(=O)C1 11990905 HKHGPXUYWCDUJI-CQSZACIVSA-N 451.566 3.754 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3O)CC2)n1-c1ccccc1 12553090 KJGRPWHQLRVOKW-UHFFFAOYSA-N 475.574 3.982 0 40 JHAB COc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1S(=O)(=O)N1CCCC1 12581595 ZSTGCBHPVYUHAA-UHFFFAOYSA-N 485.631 3.884 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)CC1 12772093 RTGDRQWRZFFYPP-UHFFFAOYSA-N 478.549 3.907 0 40 JHAB C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O 12801597 VLHNKENMCJSMJN-SFHVURJKSA-N 470.245 3.874 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1)c1ccccc1 12805541 ZYCQWDXBUMFTRK-XMMPIXPASA-N 475.976 3.666 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12808054 VITYFFOTRFLCNJ-MYYSRTQBSA-N 466.538 3.609 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)cc1 12948447 JIQOSZDJAWCERW-QHCPKHFHSA-N 463.538 3.538 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 12979937 SSRRXYZLCMKWSM-UHFFFAOYSA-N 463.440 3.866 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4cccnc4)oc3=S)CC2)cc1 13071713 HWABLNVQRNAJLF-KRWDZBQOSA-N 473.624 3.745 0 40 JHAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13117023 JREPTSYZYZIFBF-UHFFFAOYSA-N 479.558 3.741 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13150844 SSLGBRBKJXWMMS-QHCPKHFHSA-N 480.590 3.685 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)ccc1OC(F)F 13158182 FQBZRFQCEKRQMR-NRFANRHFSA-N 465.449 3.738 0 40 JHAB Cc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccco2)C(C)C)c(C)c1 13502813 CTCXCUITKQTYPS-VWLOTQADSA-N 497.617 3.549 0 40 JHAB Cc1ccc(N(C(=O)CNS(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)NCc2ccco2)C(C)C)cc1 13502962 XQCDELJJSAVFFX-RUZDIDTESA-N 497.617 3.549 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1 13507103 NBRMWWIGSDDJIG-XMMPIXPASA-N 495.601 3.908 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3ccc(OC)c(OC)c3)=NO[C@]23C(=O)Nc2ccccc23)cc1 13591641 YIHABMRHDDYRBG-GJZUVCINSA-N 458.470 3.793 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2ccc(F)cc2)cc1OC 13672510 VLPZRMOLWFEENV-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713831 TTWYQFGTJDGYRT-QFIPXVFZSA-N 457.596 3.804 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1 13882384 YHJCVNDRHXWDDB-QFIPXVFZSA-N 460.559 3.930 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c1 14154747 DQHNUGWAEOMZGG-SFHVURJKSA-N 487.603 3.589 0 40 JHAB C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1 14182986 XJZXRYVADXMRDC-LIUHNWLGSA-N 468.497 3.968 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 14245697 XPAQNNHFCPBNMQ-MUUNZHRXSA-N 465.557 3.952 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 15477931 IUANACVSISVJLS-CQSZACIVSA-N 484.405 3.925 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)sc(C)c1-c1ccc(C)cc1 15551820 UVGSRVQHHKYQEV-DEOSSOPVSA-N 469.563 3.868 0 40 JHAB Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(C(F)(F)F)cc3)n2)cc1 15674572 CCVPIZYOTASOSP-MJGOQNOKSA-N 481.496 3.679 0 40 JHAB biogenic,in-vitro CCc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(CC)S2(=O)=O 15731771 WJRYHMVQCWTOFP-UHFFFAOYSA-N 454.577 3.965 0 40 JHAB O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F 15936854 GUFZRZRCDBQRIO-BKUYFWCQSA-N 489.459 3.634 0 40 JHAB COc1cccc(OCCN2CCN(C(=O)c3cc4cc(Cl)cc(Cl)c4oc3=O)CC2)c1 19620028 KUMAOYOIILCFQS-UHFFFAOYSA-N 477.344 3.945 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)c1 20139148 CNGTZCYFEYRLDM-DEOSSOPVSA-N 466.561 3.856 0 40 JHAB CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)CC1 20467190 BHRBLYHHCLBLSZ-HFVUWPSASA-N 455.643 3.898 0 40 JHAB biogenic,in-vitro COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 20577324 GUTNUEWJXDSSCE-XMMPIXPASA-N 482.945 3.510 0 40 JHAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21 20766931 POAHRRGIKZPHFD-UHFFFAOYSA-N 479.577 3.930 0 40 JHAB C[C@@H]1CCN(C(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c2ccccc2S1 22357249 GZPGEDPPMHTZPV-GOSISDBHSA-N 473.042 3.814 0 40 JHAB Cc1nc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1I 22537280 WFHNCNKTQKDYOM-UHFFFAOYSA-N 455.321 3.909 0 40 JHAB COc1cccc([C@H](c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3)CC2)c1OC 22929822 FYNWRPGWOSNEII-XMMPIXPASA-N 464.614 3.644 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 23084906 CMEUTFCYCWSMHS-UHFFFAOYSA-N 496.589 3.576 0 40 JHAB O=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1 23126549 PCCBHXCIUWLXAV-UHFFFAOYSA-N 487.829 3.807 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCc3nc(-c4ccccc4)no3)cc2)C1 26386820 SXPQEZLIXYQYFX-ROUUACIJSA-N 468.579 3.975 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)C[C@@H](N(C)CC(=O)Nc2c(C)cc(C)cc2C)C1=O 28894900 YYJPFNHWQRNYFN-LJQANCHMSA-N 457.958 3.785 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 30852517 KATXTPGGSKLGAS-UHFFFAOYSA-N 473.339 3.908 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccccc1C 33636608 YGQHFEYCQRYPEP-MRXNPFEDSA-N 481.578 3.615 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)N[C@]23C(=O)Nc2ccccc23)cc1 35365937 FFOALPJGGMCZEU-ZCUZBQTDSA-N 469.541 3.870 0 40 JHAB biogenic O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc21 36366997 BONYXCABKCLINY-BSBODGDASA-N 467.953 3.836 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C(C)(C)S[C@H]21 36579891 ALDPOLDRPUBIDH-SIKLNZKXSA-N 455.536 3.649 0 40 JHAB O=C1C[C@@H](c2cc(Cl)ccc2OCC(=O)Nc2cccc(Cl)c2Cl)N2N=CNC2=N1 38303989 HAFMFQKUJUDJAW-AWEZNQCLSA-N 466.712 3.840 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2 40400096 PKKIEKOYUOMWLK-ZDUSSCGKSA-N 474.304 3.893 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccccc3O)CC2)cc1 57364045 UREJGIBFPKDZKB-SANMLTNESA-N 470.573 3.901 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3ccccc3OC)c(=O)c21 64817276 TYKRMGAQLAFYQZ-UHFFFAOYSA-N 495.580 3.526 0 40 JHAB CC(=O)N(C)c1ccc(OC[C@@H](O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117192 BLQRIMTWMMJSIF-QHCPKHFHSA-N 486.565 3.752 0 40 JHAB CCN(CC)C1=N[C@@](C(=O)OC)(C(F)(F)F)N=C2Sc3cc(OC(F)(F)F)ccc3N21 96223729 ZAGBVPHVMIFSNH-OAHLLOKOSA-N 470.395 3.996 0 40 JHAB CC(C)Oc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc1 102752711 CFNNVLGMYNIWNT-JFIGOFHMSA-N 455.477 3.839 0 40 JHAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 113471389 KRKTZSAUUNDBTP-ACRUOGEOSA-N 480.542 3.725 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 139126204 XJOZMJKWWOYMNS-KRWDZBQOSA-N 472.925 3.688 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1 141277682 OBADZVIUKQQTLO-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 149097279 DKKMNZQUOWVJPY-XGHXRCDJSA-N 459.354 3.715 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c1 216301050 WKCRTDZSBGLFCO-UHFFFAOYSA-N 454.596 3.660 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccccc2)cc1 222671550 WZMVXUIVCXCMEI-SFHVURJKSA-N 482.558 3.539 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 222731686 QZQPSESVLYJNCN-LJQANCHMSA-N 490.556 3.709 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2)cc1 223373338 UJINORLDGGGZKL-UHFFFAOYSA-N 494.613 3.755 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O 223800007 GVIIAYNOLMZSTJ-UHFFFAOYSA-N 458.502 3.790 0 40 JHAB Cc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 224108372 VKIGZXHCNQAGJZ-UHFFFAOYSA-N 450.988 3.878 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 224928525 XKCSDVYTRYFOEF-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 225185765 GOBXHRYWOJWMRI-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225492826 CBJNAMZOBVARSN-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1Cl 225509011 YMHONCPDSLOUDX-OAHLLOKOSA-N 450.944 3.556 0 40 JHAB CN(C)C(=O)c1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1 225826382 LIAATOFKGCMFDL-UHFFFAOYSA-N 460.357 3.688 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(OC2CCN(C)CC2)cc1 225882368 BCOOIHYZZIEYEI-UHFFFAOYSA-N 455.374 3.732 0 40 JHAB Cc1ccc(C(=O)N2CC[C@]3(C2)CN(c2ccccc2)C(=O)CO3)cc1NCc1ccccn1 257204099 ATASBQGUCLJUDU-MHZLTWQESA-N 456.546 3.650 0 40 JHAB Cc1ncsc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257238308 HKKIDVMZTLIOSN-UHFFFAOYSA-N 478.014 3.655 0 40 JHAB CN(C)c1ncc(-c2ccccc2F)c([C@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1 257275220 NOKOKIUGYCMAAE-IBGZPJMESA-N 471.540 3.949 0 40 JHAB C[C@]1(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(F)c(F)cc2OCC(=O)O)C1 257319843 VUGRTRITUOFTIS-MZKRTTBSSA-N 483.895 3.932 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)NC(C)C 408596219 RTIZCRVGFKQYLJ-UHFFFAOYSA-N 458.321 3.539 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCCn1ccnc1 408620978 NFAKXASMLKRSBC-UHFFFAOYSA-N 481.405 3.587 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1 408681464 WMLVPLGXNZOPPZ-UHFFFAOYSA-N 479.602 3.844 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409224066 IRWNMLKUDBPAHK-VCHYOVAHSA-N 458.898 3.692 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)c1 585274972 SLEWOQXZBLXVJJ-MUUNZHRXSA-N 479.621 3.865 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnn(CC)c3)CCO2)C1=O 643555867 GKFPHIYBEKREIF-MHZLTWQESA-N 482.625 3.548 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)OCCO3 923121 HZBMIUUEDVBMLG-UHFFFAOYSA-N 480.517 3.830 0 40 JHAB O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccs1 1105227 GBVCLIPSNQILQK-UHFFFAOYSA-N 450.589 3.837 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1339353 LRCIJBRYSMXJFL-DEOSSOPVSA-N 455.474 3.708 0 40 JHAB O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1ccccc1 1786955 HFGXHQKOJOFFOH-WOJBJXKFSA-N 467.861 3.814 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)N(C)C)CC2)c1C 3292828 BVYBTXBNAJZOBT-DEOSSOPVSA-N 471.667 3.740 0 40 JHAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)N1CCCCC1 4222464 RWNHWPFZMSFHFJ-BTMGPYGNSA-N 489.682 3.700 0 40 JHAB biogenic,in-vitro CCCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2cc(S(N)(=O)=O)ccc21 6153516 MNQCMZDYNWGJSX-UHFFFAOYSA-N 467.016 3.546 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)s1 6860995 GEWRPDRFYKWGSI-UHFFFAOYSA-N 452.565 3.844 0 40 JHAB O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 8684392 UNUQQQLQNOUSJB-UHFFFAOYSA-N 464.975 3.605 0 40 JHAB CNC(=O)NC(=O)[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1ccccc1 9126167 CCFRWBNOKILOST-RDTXWAMCSA-N 473.002 3.832 0 40 JHAB Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9494918 JZKRKLZLVLDISI-RIYZIHGNSA-N 459.618 3.939 0 40 JHAB COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 9594627 ZXELTMOVDUDZTR-UHFFFAOYSA-N 479.606 3.619 0 40 JHAB O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 9641217 JDCJAVGPBVOLDW-UHFFFAOYSA-N 486.521 3.656 0 40 JHAB O=C([C@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1)N1CCCCC1 9646830 YOWAGJZAVFYACK-AREMUKBSSA-N 481.556 3.900 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 10025849 XDAJNSMZDJFSNT-UHFFFAOYSA-N 483.634 3.767 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2nc3ncccn3n2)c2c[nH]c3ccccc23)cc1 10075843 COTFVGVNQBKWER-LJQANCHMSA-N 458.547 3.655 0 40 JHAB CCC[C@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1)C(=O)O 11865712 HPFIUDPESZTLBT-IBGZPJMESA-N 481.501 3.678 0 40 JHAB biogenic CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(C)ccc3OCC)ccc21 12180448 GXOJARNREGRZQB-UHFFFAOYSA-N 452.598 3.687 0 40 JHAB COC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 12657326 QTEPKDFMZZYGBS-BFICAZQMSA-N 450.622 3.662 0 40 JHAB biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)C[C@@]32O)C1 12659330 ANNNOIZFDGPVNC-BCDWZEPDSA-N 474.594 3.717 0 40 JHAB biogenic,in-vitro CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 12754242 OOUXYTRLWFSDLV-XMMPIXPASA-N 493.585 3.663 0 40 JHAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12812589 XCKBXMCCXDMRFH-HXUWFJFHSA-N 484.603 3.915 0 40 JHAB COc1ccc([C@@H](CNC(=O)CCc2c(C)nn(-c3ccccc3)c2C)N2CCOCC2)cc1 13113219 OJDWEPBQVPYXMN-AREMUKBSSA-N 462.594 3.620 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)C(=O)CCC(=O)Nc1ccccn1 13501301 HAHNGVHHOKTKDY-UHFFFAOYSA-N 474.561 3.721 0 40 JHAB CCOCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13506209 ZJHAGGNORBLBGU-XMMPIXPASA-N 485.650 3.842 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1C(=O)N1CCC(C)CC1 13670922 KTGOQLAHYYFKJT-UHFFFAOYSA-N 480.627 3.918 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(=O)OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714828 DQWFJFXGYWZGGW-KRWDZBQOSA-N 459.351 3.963 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccc(Cl)cc1 13856706 PYFSCWFTYKPGBZ-ZDUSSCGKSA-N 469.708 3.566 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](Cc1ccccc1)c1ccccc1 14129062 RVCJNBULEWHNMB-VWLOTQADSA-N 464.587 3.730 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2nn3c(C)nnc3s2)cc1 14269227 YYQYGFPKDVLARQ-UHFFFAOYSA-N 472.983 3.628 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCCN12 15996947 LFDIDPHFTVIRKW-QLBZUPSYSA-N 470.356 3.839 0 40 JHAB CCCCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C(C)(C)C)C2 16741903 CTYOLVMVUAHAGL-CABCVRRESA-N 454.658 3.945 0 40 JHAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 16741928 LBSCUNWHCGIPNB-QHCPKHFHSA-N 480.561 3.933 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 17145817 MGUWYJFCDLXKDA-MGSPXPDISA-N 477.630 3.877 0 40 JHAB Cc1cccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c12 19236493 ROGIFHFRJXCZKQ-UHFFFAOYSA-N 454.534 3.709 0 40 JHAB COc1ccc([C@@H](CC(=O)NCc2ccc(F)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936293 DSWYHYMNGJHXCC-HSZRJFAPSA-N 456.539 3.903 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416293 KHCFBGGDOUGDGI-UHFFFAOYSA-N 498.005 3.613 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3F)CC2)cc1 20461190 IAGQEVRVIHLZIZ-UHFFFAOYSA-N 464.628 3.726 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20756905 UVHGKDWHEYBPHM-IMIIHFCZSA-N 476.964 3.585 0 40 JHAB biogenic COC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCN(c2cccc(C)c2C)CC1 21657062 NBKNZSWNVQWBDE-UHFFFAOYSA-N 491.617 3.937 0 40 JHAB CCOc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3CCCOC)OCO5)n2)cc1 21708738 OJWNEEVBWOPYTO-UHFFFAOYSA-N 496.545 3.903 0 40 JHAB Cc1cc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)ccc1N1CCN(C)CC1 22020619 PITOUPJWAHOQHB-UHFFFAOYSA-N 453.564 3.566 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)c1 22444579 TUKLALWYTQEWTR-UHFFFAOYSA-N 471.623 3.561 0 40 JHAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)c2cc4ccccc4o2)CSC3)cc1 23139558 AUFUATSFKKYASA-UHFFFAOYSA-N 462.531 3.953 0 40 JHAB Cc1nc(CN2CCN(C(=O)[C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)CC2)cs1 23307836 OMDGOARENSSZRJ-LJQANCHMSA-N 469.438 3.857 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)OCc1ccccc1 25052488 JNJDQGFTIYNYPM-CLJLJLNGSA-N 457.574 3.915 0 40 JHAB CCn1c(CN2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 25685830 CRKNDFBROSBRKA-UHFFFAOYSA-N 497.665 3.562 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1c1ccc(OC)cc1 27336725 AKSCSISZHRKIAB-WIOPSUGQSA-N 476.577 3.821 0 40 JHAB Cc1nn(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)c1Br 27969329 WPCMVFCHYHDUKJ-UHFFFAOYSA-N 484.401 3.549 0 40 JHAB CCN(CC)C(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 28294154 GJDXZNCYQBPWQY-CYBMUJFWSA-N 455.795 3.507 0 40 JHAB CC(C)[C@@H](NCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1cccs1 29202698 BTQSBYRXZCFNSR-JOCHJYFZSA-N 482.572 3.837 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30872050 LBQAWTPSMCSBQP-QFIPXVFZSA-N 485.650 3.830 0 40 JHAB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 31193384 WEPGZMDYZNTLBQ-UHFFFAOYSA-N 469.588 3.713 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 32691716 XWQURKKHNWSGER-UHFFFAOYSA-N 463.515 3.606 0 40 JHAB C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 32860150 GTRNFPUBYDCMDM-GJZGRUSLSA-N 462.472 3.728 0 40 JHAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(c2c[nH]c3ccccc23)CC1 32889977 JUOGVSXFGZRESE-UHFFFAOYSA-N 497.617 3.794 0 40 JHAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 35535505 PUSBRGIEWYJAKU-KFKAGJAMSA-N 459.992 3.508 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F)C(=O)OC 36580008 HEHPGQKXRRVNBK-NJAPINKUSA-N 454.449 3.553 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)/C=C/c2cccc(OC)c2OC)c1 36883223 VVKBPNFPGWIWTL-NTCAYCPXSA-N 487.622 3.986 0 40 JHAB CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c1 40150636 MYXCPKKJAUYNBU-HZPDHXFCSA-N 494.013 3.528 0 40 JHAB COc1cc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2cccc(C)c2)cc(OC)c1OC 59502330 OLTVNKRXYUSPBR-UHFFFAOYSA-N 460.486 3.921 0 40 JHAB CCCNC(=O)Nc1cccc(OCC(=O)Nc2cccc(I)c2)c1 65563046 CEVRIIFYHOYIQT-UHFFFAOYSA-N 453.280 3.840 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1cccnc1)c1sccc12 67263406 PAHMEUBIGIELEO-UHFFFAOYSA-N 456.940 3.832 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCCCN(C)CC(F)(F)F)cc2)c1 71820914 UOCUKZUWTDKLCM-UHFFFAOYSA-N 458.502 3.685 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1csc(-c3nc[nH]n3)n1)CC2 72280528 PMBMOZSNPQFTMT-GOSISDBHSA-N 453.549 3.795 0 40 JHAB COc1ccc(OC)c(CN2[C@H]3CC[C@H]2CC(NS(=O)(=O)c2cccc4cccnc24)C3)c1 101238743 LSSWFOALOBHMOU-SFTDATJTSA-N 467.591 3.726 0 40 JHAB C[C@H](NC(=O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)C1CC1 109026230 KOKBYLAQRBEORF-FNZWTVRRSA-N 456.030 3.978 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1 138819696 BDSVFBBWZYNNIR-UHFFFAOYSA-N 468.506 3.745 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1 165983269 FSLGPLVCIBQBST-NRFANRHFSA-N 487.556 3.772 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)s1 222985403 ORODHQHSHXJGNQ-UHFFFAOYSA-N 478.621 3.801 0 40 JHAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)CCCC2 223306942 KUVJGMKDIWUTPM-UHFFFAOYSA-N 464.609 3.549 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223737259 YSQZNIVHEFYNMX-VXKWHMMOSA-N 465.531 3.966 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1Cl 223743662 ZWKGEJCCNWHJKK-LLVKDONJSA-N 460.886 3.588 0 40 JHAB COc1ccc(OC[C@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)cc2)cc1 224864316 ARNQUVCTVZJABO-XYLCRUHJSA-N 450.491 3.651 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224897397 AGIPHYGOIMSTGZ-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(Br)cc1F 225722393 NEGJRWNIQOJYCZ-UHFFFAOYSA-N 485.375 3.953 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225938786 QRVNZWOULTVPKC-UHFFFAOYSA-N 496.629 3.870 0 40 JHAB CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC[C@H]3CCCO3)n2)CC1 260715092 LSUSHWSLFZLICD-OAQYLSRUSA-N 466.655 3.741 0 40 JHAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3c(c1)n(C)c(=O)n3C)c1cn(C(C)C)c3cccc(c13)N2 263586931 ZUWZNBDFOCYCAR-QHCPKHFHSA-N 469.545 3.613 0 40 JHAB biogenic Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1 408614247 ADMONLPOYMOKTQ-LJQANCHMSA-N 471.513 3.645 0 40 JHAB CCCc1nc(S/C(=C\c2cc(I)c(O)c(OCC)c2)C(=O)O)n[nH]1 408631434 IYRCHSQUYXBKKI-WQLSENKSSA-N 475.308 3.684 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)cc1 408665403 LSEUCBQIEGSKLU-UHFFFAOYSA-N 461.312 3.942 0 40 JHAB CCN(c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)S(=O)(=O)c1ccc(SC)cc1 408704256 ZAWCUIJQXPQJEI-UHFFFAOYSA-N 469.588 3.975 0 40 JHAB COc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccc(C)cc1 408926615 UZHXSPJJVFDNED-UHFFFAOYSA-N 471.604 3.502 0 40 JHAB NC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21 409127882 HZBRJJFBKUVGSN-OCKHKDLRSA-N 453.907 3.699 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)Nc1ccccc1N1CCOCC1 409208336 ASNQAYBGQBOFOQ-UNOMPAQXSA-N 475.929 3.991 0 40 JHAB O=C(O)c1cnc([C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)nc1COc1ccc(F)cc1 585265563 JSWYDRRZOPSZDR-NRFANRHFSA-N 489.500 3.948 0 40 JHAB CN1CCCN(C(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)CC1 643584985 WZDYHGXJAKAHHW-UHFFFAOYSA-N 463.626 3.560 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 652917 HTTGGKDCWJNJGA-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 1289189 ANJAGULGEBDCOA-UHFFFAOYSA-N 450.491 3.810 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 1326903 ZFJMUIWHZSZYNA-UHFFFAOYSA-N 460.538 3.591 0 40 JHAB COc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 2286112 UMNVMCZRPRGUMR-UHFFFAOYSA-N 467.485 3.823 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)nc2O)cc1 2699230 DZXYXZJTJHGJBT-UHFFFAOYSA-N 463.968 3.962 0 40 JHAB COc1cc2cc(CN(C(=S)NCCCN(C)C)C3CCCCC3)c(=O)[nH]c2cc1OC 6198519 PKNSZKWIXIZKMX-UHFFFAOYSA-N 460.644 3.506 0 40 JHAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8977930 IVRITLMWTJOLPI-HNNXBMFYSA-N 479.967 3.513 0 40 JHAB Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)NCCc1ccccc1 9090164 CUKRLXRQBHMGFO-UHFFFAOYSA-N 462.575 3.525 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)CCNC(C)=O)cc1 9120286 BNQDJFMRKPXMPU-RUZDIDTESA-N 473.529 3.596 0 40 JHAB C[C@H]1CCCCN1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9220101 ZMXNUFXPFYYHHJ-IBGZPJMESA-N 487.622 3.643 0 40 JHAB COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N(C)C 9222812 CWFOAFFNNOGHOU-OAQYLSRUSA-N 478.574 3.536 0 40 JHAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C)cc4Cl)ccn3n2)cc1OC 9327533 ZAPYPYPUXRDVPX-UHFFFAOYSA-N 452.898 3.781 0 40 JHAB O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9340515 RRPCILYGDUHLMP-UHFFFAOYSA-N 461.971 3.506 0 40 JHAB C[C@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C)C(=O)N[C@H]1CCCc2ccccc21 9491502 RWQYVEXAJIXQFJ-CVDCTZTESA-N 484.666 3.921 0 40 JHAB Cc1cc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)no1 9496014 BRSLLIQMXPSMSM-UHFFFAOYSA-N 471.604 3.563 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1F 9569302 QWNQHNQEWFWRQJ-UHFFFAOYSA-N 494.541 3.916 0 40 JHAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)n2N)c1 9793709 GFLNMWWDOJVMIG-UHFFFAOYSA-N 494.621 3.859 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 10111016 SCQXFLMZZNHLHN-MRXNPFEDSA-N 469.003 3.651 0 40 JHAB CCOc1cc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC(F)F 10568320 FNUZWSBDDPZGTH-UHFFFAOYSA-N 468.522 3.578 0 40 JHAB COC(=O)[C@@H]1CN(C(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)c2ccccc2O1 11067932 PGZVDFSDKOYYEU-NRFANRHFSA-N 489.553 3.709 0 40 JHAB CCN1CCN(c2ccc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc2C)CC1 11323737 BGHPQYRGXJJZIO-UHFFFAOYSA-N 452.574 3.767 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)Sc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 11341098 RAVFHHIBDVWYJQ-HNNXBMFYSA-N 499.452 3.898 0 40 JHAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CSC3)c1 11667098 BKHOPMAYOLDFEJ-UHFFFAOYSA-N 468.604 3.964 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12489571 NCZKUODYBPKVCW-BWKNWUBXSA-N 491.613 3.856 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 12553882 ZZLHYXWYEVVQLJ-OAQYLSRUSA-N 472.383 3.976 0 40 JHAB CCn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cc(Br)ccc1O 12650215 BUOLZFRMRLZCJJ-UHFFFAOYSA-N 477.384 3.720 0 40 JHAB C[C@@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1)c1ccccc1 12729686 PYGUYWZTXBWZKW-NRFANRHFSA-N 484.666 3.745 0 40 JHAB Cc1nn(CC(=O)N[C@H](c2ccccc2)c2cccs2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12853865 UHOYFHCEQJWDIY-HSZRJFAPSA-N 498.630 3.881 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 13015206 SMGFQMLIZDRSPY-UHFFFAOYSA-N 492.523 3.912 0 40 JHAB COc1cc(OC)c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl 13021688 TVYWRIYBEDGMRL-UHFFFAOYSA-N 472.895 3.922 0 40 JHAB COc1ccc(C)cc1-n1nnnc1S[C@@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O 13164302 NOHNBQVLINPOJI-LJQANCHMSA-N 471.970 3.946 0 40 JHAB COc1ccc(Cn2nnnc2S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1 13164692 ZMPHMUSUUFFHTP-GOSISDBHSA-N 451.596 3.692 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3CCc3ccccc3)cc2c1 13494265 FQKZGACNPKAMGH-UHFFFAOYSA-N 465.561 3.663 0 40 JHAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13495543 LHHPGJDXZWUQNR-AZUAARDMSA-N 482.585 3.521 0 40 JHAB 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467.932 3.838 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 16293362 DLPRAILMQVXBQE-UHFFFAOYSA-N 454.548 3.542 0 40 JHAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 16293561 KFDFMJUFCATVJU-UHFFFAOYSA-N 453.486 3.742 0 40 JHAB CCCCn1c(=O)c(CCC(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)nc2ccccc21 16774722 YZFCIFYFIQQTLK-OAHLLOKOSA-N 456.930 3.748 0 40 JHAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccnc3)[C@H]2C(=O)N1c1ccc(Br)cc1 18007412 SMLHYNNBOPRNJA-HSALFYBXSA-N 450.292 3.895 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 19998014 GLFQAQLGVSGYSG-VMPITWQZSA-N 466.969 3.877 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(OC(C)C)cc2)cc1C(=O)N1CCCCCC1 20492291 QFFDSTDLEWAYHB-UHFFFAOYSA-N 460.596 3.977 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1 21029029 HMRNYYMEDJJOJN-UHFFFAOYSA-N 473.576 3.706 0 40 JHAB COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)[C@@]45CC[C@@](C)(C(=O)O4)C5(C)C)C=C[C@@]31CCN(C)C2 22059874 NEOVZHCREOELKA-WDMQBYORSA-N 467.562 3.523 0 40 JHAB 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Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc5c(c4)OCO5)s3)nc2c1 41086242 MRHSQWRZWFIQHK-UHFFFAOYSA-N 468.520 3.519 0 40 JHAB O=c1c2cc(-c3ccc(F)cc3)nn2cnn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1 49004306 DBFGJBMYGFHDTQ-UHFFFAOYSA-N 456.359 3.814 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 62620730 ZJSUAOIPMQXCQQ-UHFFFAOYSA-N 490.931 3.747 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c1CCO 67300571 JMROMSQHUOFAJY-UHFFFAOYSA-N 476.758 3.808 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3[nH]c(Cc4ccccc4F)nc3c2)C1=O 68708247 PYYVZJQEXRRRKW-AREMUKBSSA-N 489.482 3.838 0 40 JHAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)oc2ccccc12 89568338 UNIKKTFZGPVQTD-UHFFFAOYSA-N 458.536 3.802 0 40 JHAB CCCn1c(=O)c2c(nc(Br)n2CCCNc2cc(Cl)ccc2C)n(C)c1=O 96306500 XVYRFODAVQVFLY-UHFFFAOYSA-N 468.783 3.533 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3c4ccccc4CC[C@@H]3C)C2=O)cc1OC 97993267 INQJRVRPHJYYSU-BDFKGGEMSA-N 495.601 3.698 0 40 JHAB 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CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1 9289284 LPXWIFAMAGBAFM-DEOSSOPVSA-N 477.586 3.704 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)cc2)n1C 9302518 CJWYUJXVDNAUAG-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 9396638 ADVNIXIJJUZLHD-UHFFFAOYSA-N 494.598 3.640 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)n2C)c1 9426844 SNTKINYVFQVPGM-UHFFFAOYSA-N 465.579 3.962 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@@H]4C)c3)cc2NC1=O 9496968 KZRURJBMULPYNK-HOTGVXAUSA-N 477.542 3.798 0 40 JHAB Cc1nc2cc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)ccc2n1-c1ccccc1 9562687 WLVOSYHQWQEWKG-UHFFFAOYSA-N 474.542 3.779 0 40 JHAB COc1cc(CN(C)C(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)ccc1OC(F)F 9586154 GBBCPVOPIQEVLC-KRWDZBQOSA-N 478.517 3.673 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 9947118 ZKTWUNAIJAHBIL-YLJYHZDGSA-N 461.591 3.880 0 40 JHAB 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CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12527695 SHBZECOPLQAUAU-UHFFFAOYSA-N 463.603 3.860 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CC=C(c4ccccc4)CC3)nnc2N2CCOCC2)cc1 12534746 RQMZREDAMQUVTF-UHFFFAOYSA-N 475.618 3.820 0 40 JHAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCC1(N2CCOCC2)CCCCC1 12764129 CSFHEQAXRWDQCH-UHFFFAOYSA-N 451.942 3.997 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1 12796950 PONBGXDDCYTZJN-UHFFFAOYSA-N 482.606 3.525 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1cnn(Cc2ccccc2)c1 12820082 JXXFWPJAZRQRER-UHFFFAOYSA-N 450.358 3.523 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NC[C@H](C(C)C)N2CCOCC2)cc1OC 12997957 RZARBNFXGRTLDB-HSZRJFAPSA-N 478.593 3.643 0 40 JHAB Cc1ccc(OCC(=O)Nc2cccc(OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)cc1 13368305 NOYUIFLZYWKNKU-UHFFFAOYSA-N 462.531 3.933 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)c1 13503687 LQOWPCCXOLILLN-UHFFFAOYSA-N 462.525 3.593 0 40 JHAB CC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1 13505533 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JHAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 40400304 MTGXYTRGKZROJH-AWEZNQCLSA-N 487.438 3.914 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478482 CYVMTTQCXZHPPI-VWLOTQADSA-N 462.594 3.551 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)N1CCN(c2ccc(F)cc2)CC1 58142568 QLDRLHDOYIENKO-IAGOWNOFSA-N 465.616 3.801 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](NC(C)C)C2)c1 58304581 MOYSISBQPRVCNV-SFHVURJKSA-N 466.003 3.752 0 40 JHAB O=C(CN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)CC1)NC1CCCCC1 58840405 KQWVYEYBIHESRA-UHFFFAOYSA-N 486.624 3.930 0 40 JHAB CCOc1ccc2sc(NC(=O)Cn3c(-c4ccc(F)cc4)nc(C)c(CCO)c3=O)nc2c1 67301109 JJIHVADHSQEDGL-UHFFFAOYSA-N 482.537 3.540 0 40 JHAB Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)n1 96504076 BVXPPXLLMIGELP-HSNNOZIGSA-N 450.524 3.742 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 222689817 GFUJIXANAHEVGK-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB 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NC(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 257252191 JTWCVXLSGCCONC-HXUWFJFHSA-N 457.379 3.719 0 40 JHAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)CC1 257304194 SKLUBUKGORRSPP-HHHXNRCGSA-N 465.569 3.704 0 40 JHAB CN(C)CCNC(=O)c1ccc(-c2c[nH]nc2[C@@H]2CCCN(CCOCc3ccccc3)C2)cc1 257329369 XJRZUTBERIYRQF-RUZDIDTESA-N 475.637 3.764 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260738448 AQSPUFFBADJLJM-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCCC2)cc1)S(C)(=O)=O 260892710 DTOWSFOEMDXVSK-OAHLLOKOSA-N 451.976 3.742 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 408542247 ILDMWVPITMWABU-UHFFFAOYSA-N 470.986 3.566 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)CC1 408546057 PWZJSDWCCZCVME-UHFFFAOYSA-N 479.986 3.672 0 40 JHAB COc1cc(NC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)c(OC)cc1Cl 408591004 HRVSYTKVBSDYDL-UHFFFAOYSA-N 454.976 3.863 0 40 JHAB CCCNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C 408623060 OQSIZFUNTSKLOJ-UHFFFAOYSA-N 469.529 3.665 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)CC1=O 408645260 UNYYZVCIYLBGRI-HDRMWAHZSA-N 496.563 3.765 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408660103 KVDNNICRDDFWEJ-DAQNBYSMSA-N 458.514 3.746 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)cc3)c(C)c2)cc1 408674854 KGWYBUIFKVVZAX-UHFFFAOYSA-N 484.574 3.898 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 409056006 QPTKFFZGTIQIOM-UIOOFZCWSA-O 455.582 3.857 0 40 JHAB O=C(O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 409171764 AEGRGPDJUPUDOD-RIYZIHGNSA-N 498.660 3.505 0 40 JHAB CCOc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O 409200778 JIUXSHAOVSBDKW-MHWRWJLKSA-N 462.275 3.518 0 40 JHAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409348052 QAHBBKZTUWQUHY-UHFFFAOYSA-N 470.551 3.711 0 40 JHAB COC(=O)c1ccc(CCNC(=O)N[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1 501852898 SNHOKEKPJPHUBO-HXUWFJFHSA-N 477.483 3.697 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCC(O)(c3ccc(Cl)cc3)CC1)C=C2 524735504 GLKUXMCEXPEDFH-UHFFFAOYSA-N 484.980 3.613 0 40 JHAB O=C(c1cc(-c2ccccc2F)no1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555616 XCTAJCVTKOZBSI-MHZLTWQESA-N 493.535 3.614 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(C)on3)CCO2)C1=O 643556882 QOROOJFCVWLVOW-SANMLTNESA-N 469.582 3.628 0 40 JHAB O=C1NCC2(CCCCCOc3ccccc31)CCN(C(=O)Cn1ccc(C(F)(F)F)n1)CC2 643557969 CDRRUINCTRHNRS-UHFFFAOYSA-N 478.515 3.894 0 40 JHAB CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)cc1Br 1531584422 ZTOCMCXRJTUJOL-UHFFFAOYSA-N 456.318 3.763 0 40 JHAB CC(C)(C)OC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O 1643154083 LFDKZHURZYGHLU-YOEHRIQHSA-N 451.361 3.525 0 40 JHAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(F)c(F)c1 1775969037 ULNKLXLZZPZRII-UHFFFAOYSA-N 459.456 3.942 0 40 JHAB Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1 837482 VMSCOHMYCQXYRW-UHFFFAOYSA-N 462.531 3.733 0 40 JHAB aggregator COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 901613 VTOWUNVCGOTUPI-VWLOTQADSA-N 473.533 3.866 0 40 JHAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)ccc12 2712338 WNNMYCKUYKMAQJ-CQSZACIVSA-N 462.424 3.989 0 40 JHAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCc1ccccc1Cl 3314741 MUVWMOYCOUZMEX-UHFFFAOYSA-N 468.340 3.835 0 40 JHAB Nc1nc(SCC(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)n[nH]1 3325224 KZIORQFIDNFNPN-CYBMUJFWSA-N 495.428 3.577 0 40 JHAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc(F)c(F)c1F 3346617 OAQHQNARVXNACG-UHFFFAOYSA-N 470.450 3.762 0 40 JHAB Cc1c(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c(=O)n(-c2ccccc2)n1C 3350701 NFSYJQZTXCBHKR-UHFFFAOYSA-N 480.521 3.677 0 40 JHAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1SC1CCCC1 4259385 QTJADDAMXWJLKA-DOIPELPJSA-N 467.551 3.817 0 40 JHAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc(C(=O)OC)cc2)cc1 6146245 ZPIIEEDHWQLPLJ-UHFFFAOYSA-N 468.531 3.603 0 40 JHAB CCCCn1c(SCC(=O)N2CCCc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 6147773 OHRFQPNBNSQDMV-UHFFFAOYSA-N 458.609 3.555 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 6632140 AXSYHGKYXOJTOW-OAQYLSRUSA-N 499.015 3.724 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)NC1CCCCC1 8674186 NCJXXYNWBWUQRU-UHFFFAOYSA-N 456.587 3.898 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C(=O)N[C@](C)(c3ccc(C(C)C)cc3)C2=O)c1C 8965791 HJKXYVIMJYJZIA-IVCQMTBJSA-N 453.539 3.970 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)CC1 9116635 DWFRVYKSXOCKSV-UHFFFAOYSA-N 483.619 3.968 0 40 JHAB CC(C)C(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)Nc1ccc3c(c1)OCCO3)CCC2 9284749 DAMSTICUPOIADX-CYBMUJFWSA-N 458.536 3.787 0 40 JHAB CCCNC(=O)NC(=O)CSc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1 9441377 NCIYJIFLJYZYLI-UHFFFAOYSA-N 460.604 3.732 0 40 JHAB CCCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC)c(OC)c1 9518307 WWKNUABDSAMFGW-UHFFFAOYSA-N 452.536 3.503 0 40 JHAB CCCCN1C(SCC(=O)Nc2cc(OC)ccc2OC)=NS(=O)(=O)c2ccccc21 9530318 VIQXCNRIVQOUCP-UHFFFAOYSA-N 463.581 3.741 0 40 JHAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9545898 ZQDGWIAQKPCESK-XMMPIXPASA-N 484.394 3.697 0 40 JHAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1CCC(C(=O)O)CC1 9579866 DJFOLXOALABVCB-UHFFFAOYSA-N 477.637 3.615 0 40 JHAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O 9630870 XJOFDERUVSAPMR-IWPKVGPPSA-N 450.366 3.845 0 40 JHAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1 9646460 JNUSBIHWYJGBLW-UHFFFAOYSA-N 462.568 3.955 0 40 JHAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9647665 UONHYJFDCKQMIC-CYBMUJFWSA-N 467.620 3.972 0 40 JHAB Cc1cc(C)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 9661845 DVACADFQCOBFDB-UHFFFAOYSA-N 455.005 3.652 0 40 JHAB CCN(C(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9662866 SIWQEHAMNDCQPZ-SFHVURJKSA-N 478.039 3.866 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 9713723 CHLSKLPYRMYJQZ-UHFFFAOYSA-N 477.586 3.771 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1ncc(-c2ccc3c(c2)OCO3)n1C 9805820 IHRSWTNORBGJJS-RTWAWAEBSA-N 472.545 3.995 0 40 JHAB Cc1ccc(CNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1 9831258 HNQQGEGIAVSNHR-UHFFFAOYSA-N 451.530 3.650 0 40 JHAB CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)nn2)cc1 9853094 XETKMQQHTDHZES-UHFFFAOYSA-N 483.468 3.798 0 40 JHAB COc1cc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc(OC)c1OC 9906965 SMBNWFQHBUOPKW-LJQANCHMSA-N 455.902 3.885 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nc2ccccc2c(=O)n1CC(C)C)c1ccccc1 10026876 KLPAZJFBDHVTHI-UHFFFAOYSA-N 453.564 3.741 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 10058746 VQEYEFKJRHLKBD-UHFFFAOYSA-N 478.578 3.780 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 10317653 QXMVGDALHARJQP-UHFFFAOYSA-N 450.727 3.993 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10433982 PHTDOLNYTOEPSQ-LSDHHAIUSA-N 482.002 3.670 0 40 JHAB CCn1c(=O)n(CCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c2ccccc21 10447263 KUYHGRFZBJHGHT-UHFFFAOYSA-N 492.601 3.672 0 40 JHAB CCCCc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 12529100 TWTMMVVFRWVOJY-UHFFFAOYSA-N 470.547 3.896 0 40 JHAB CCn1c(CN[C@@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12532447 RVZXNYLPIPSTCD-IBGZPJMESA-N 482.650 3.807 0 40 JHAB C[C@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C[C@@H](C)O1 12537846 ALDCUPGKATUOEM-IYBDPMFKSA-N 457.983 3.826 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)N1CCc2ccccc21 12566783 POOOOGKFSGUEEX-MRXNPFEDSA-N 468.506 3.761 0 40 JHAB Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(N)=O)n3Cc3ccco3)cc12 12707140 DCXVOWCCMUJLNS-UHFFFAOYSA-N 450.549 3.873 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1Cc1c(F)c(F)c(F)c(F)c1F 12766162 BOWYRWNYANVOEZ-NRFANRHFSA-N 450.411 3.858 0 40 JHAB O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12783402 NGAQDAJQBKIAFR-UHFFFAOYSA-N 466.346 3.795 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O 13037148 HBIOBXFGZKBZRG-UHFFFAOYSA-N 489.601 3.866 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2ccco2)cc1 13128566 XJJRTWIRYVSSCS-XMMPIXPASA-N 481.574 3.623 0 40 JHAB COCCNC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585463 LYFSUKQVCAYNBY-UHFFFAOYSA-N 468.575 3.532 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 13631845 WGPZYRBACVGKCB-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)c1 14369834 FMGLWWBTFHOEFQ-UHFFFAOYSA-N 463.559 3.956 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)n2)cc1 14488915 XYOPKALTTDONRR-UHFFFAOYSA-N 477.348 3.775 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)C1 15388742 DCKYXHIKHITWCI-IAGOWNOFSA-N 478.014 3.717 0 40 JHAB COc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)c1 15771546 HQCJIWOYZXPBAX-UHFFFAOYSA-N 478.530 3.892 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 16188097 DMGOFBSIDKSXLJ-UHFFFAOYSA-N 454.829 3.766 0 40 JHAB Cc1ccc(OCc2nc(C(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)cs2)cc1 16233694 KAFGFALMCQMNFU-UHFFFAOYSA-N 468.554 3.566 0 40 JHAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3F)s2)n1 16806683 PWFBVCFPBJXVAT-UHFFFAOYSA-N 487.991 3.849 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)cc1 17026081 UGSXTWKMELVQCI-UHFFFAOYSA-N 483.532 3.953 0 40 JHAB O=C(COC(=O)Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccc(-c2ccc(Cl)cc2)o1 17152739 IGGJJVMKWXPPHS-UHFFFAOYSA-N 491.887 3.916 0 40 JHAB COc1ccccc1-c1nc2n(n1)[C@H](c1ccc(O)cc1)C(C(=O)Nc1cccnc1)=C(C)N2 17243699 YAPJJDMXPHLEHR-JOCHJYFZSA-N 454.490 3.982 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)sc2c1CCCC2 17297514 MOIQCMPFDOPSBN-UHFFFAOYSA-N 492.619 3.849 0 40 JHAB CN(Cc1ccsc1)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccccc1F 18488431 RXFWAVNILFEXDK-UHFFFAOYSA-N 456.495 3.720 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N[C@@H](C)c1cccc(Br)c1 20015702 SSXAMGUBMZUCBP-LBPRGKRZSA-N 475.792 3.609 0 40 JHAB CSc1nc(SCCO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20358295 SPMUUCZWLNOXBO-UHFFFAOYSA-N 478.665 3.734 0 40 JHAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)sc2c1 20412438 XJAFPNQRRCUWEU-UHFFFAOYSA-N 480.365 3.981 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 20604812 YOVGKBDKBIZGKI-UHFFFAOYSA-N 469.588 3.958 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1C1CC1)Nc1nc2cc3c(cc2s1)OCCO3 21691823 JJJUWPAEVUUSOW-UHFFFAOYSA-N 472.596 3.715 0 40 JHAB O=C(c1ccc2c(O)nc3c(-c4ccccc4)nnn3c2c1)N1CCN(c2ccccc2F)CC1 21867064 WCNRIKYALGWCMO-UHFFFAOYSA-N 468.492 3.752 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1 22626228 FTCQNNDKBBCKFZ-INIZCTEOSA-N 479.400 3.932 0 40 JHAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)CC1 23295890 NSZAGOLPXDVZDX-GOSISDBHSA-N 469.586 3.630 0 40 JHAB COC(=O)COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c1 24948856 JSIGHEDDVLSOSN-QGZVFWFLSA-N 480.542 3.631 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCNC(=O)c2cccc(C)c2)cc1 24974712 DECAYYACDGEZMK-UHFFFAOYSA-N 459.546 3.735 0 40 JHAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 32579396 RBHWVMKOUSDXKP-HNNXBMFYSA-N 458.613 3.980 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1 32910091 XZZZZACQPNDUAS-IBGZPJMESA-N 468.945 3.657 0 40 JHAB C[C@@H](NC(=O)COC(=O)C1CCN(C(=O)NCc2ccco2)CC1)c1ccc2c(c1)CCCC2 32937787 LHTVNKNTIOGKNJ-GOSISDBHSA-N 467.566 3.501 0 40 JHAB Cc1nc2ccccc2nc1COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 32944972 RYWZDTBPNUJLGK-UHFFFAOYSA-N 450.520 3.776 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)Cn1nc2c(Oc3ccc(C)cc3)nccn2c1=O 33308943 ARZSLRMQKBFADU-UHFFFAOYSA-N 453.886 3.601 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)CN3CCN(S(=O)(=O)c4cccs4)CC3)ccc21 35510910 MPYNEMCJWRAHAW-UHFFFAOYSA-N 482.631 3.821 0 40 JHAB CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(OC)c(OC)cc1OC 40485048 KBIDHCXULDCYHC-JOCHJYFZSA-N 465.510 3.630 0 40 JHAB O=C(Oc1ccccc1)N1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 43957319 UGVHJNAMFCYNJQ-UHFFFAOYSA-N 459.387 3.700 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3NC(C)=O)c(O)n2)cc1 44803235 BEQIQWRTRGLCNW-CYBMUJFWSA-N 453.524 3.639 0 40 JHAB CCc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 51316887 OGHQEIDGAXPEDZ-UHFFFAOYSA-N 452.312 3.522 0 40 JHAB Cc1cccc(-c2noc(CS(=O)(=O)Cc3nc(-c4cccc(Br)c4)no3)n2)c1 62640168 ZVXJUEMSKLKITE-UHFFFAOYSA-N 475.324 3.973 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)C1 67207944 AXDGSVRBCRUULB-MRXNPFEDSA-N 492.454 3.905 0 40 JHAB COc1cccc([C@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)c1 67318255 RZNIQKIKFYZPRI-KRWDZBQOSA-N 481.512 4.000 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)c1 67694955 WOZJFYKSZWOHPS-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1cccc(OC(F)(F)F)c1 71328316 CAKAMSYGGXEBPA-UHFFFAOYSA-N 459.384 3.600 0 40 JHAB CC(C)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 71328368 KWAPQAROSVAIHD-UHFFFAOYSA-N 461.478 3.554 0 40 JHAB COc1ccccc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(C)C 95938937 ABBVEZQSMKWCLY-OPYAIIAOSA-N 461.603 3.601 0 40 JHAB O=C(C[C@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96113987 JMYBDGBGOHMNFD-HXUWFJFHSA-N 487.508 3.958 0 40 JHAB biogenic COC(=O)CCCCCNC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F 96791841 PWBNEESKFPNCLM-IBGZPJMESA-N 467.339 3.702 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)/C=C/c3csc(C)n3)C2=O)cc1OC 96936024 BUXRWAAROYZCCN-ZYZAVJBWSA-N 473.576 3.725 0 40 JHAB COc1cc(Cl)c(NC(=O)[C@H](CCSC)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1OC 102672340 RGSICRRSBHABKJ-XEZPLFJOSA-N 454.976 3.593 0 40 JHAB CC(C)C[C@H](C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 103125790 UUXCFUZHJBRPBD-RZUBCFFCSA-N 463.530 3.691 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1 147681930 HIAGVMCITPQADE-OAQYLSRUSA-N 457.530 3.682 0 40 JHAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223175248 MGRNPJAMRHCVFL-DQEYMECFSA-N 477.634 3.576 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 223619339 DKGJJYSFFKXYPO-UHFFFAOYSA-N 468.579 3.812 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)c1 223781176 JRYKIUGCJYPJSE-LJQANCHMSA-N 454.567 3.867 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225153518 XEGWYQGOWAHNDX-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 257230942 GEOSUKVXJJFSCY-AREMUKBSSA-N 469.532 3.847 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)cc1NCc1cccnc1 257235014 GVZYTRWQOGTOHX-OAQYLSRUSA-N 471.561 3.681 0 40 JHAB Cc1cccc(C[C@]2(C)C[C@H]3[C@H](CCCN3C(=O)COCC(=O)O)N2c2ccc(F)cc2)c1 257322994 WIIBATTXVOYXTP-JCYRPKCISA-N 454.542 3.806 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260989234 PQATYDCYYIRSKI-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB COC(=O)c1cc(NC(=O)CSCc2ccc(Br)cc2)cc(C(=O)OC)c1 408574972 NJHBWDYCCSDLFJ-UHFFFAOYSA-N 452.326 3.894 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 408592830 MBNVOLQVNALJEF-KRWDZBQOSA-N 457.983 3.509 0 40 JHAB COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)NCCc1ccccc1 408713686 MKQFXNHOXGXFHZ-UHFFFAOYSA-N 458.967 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC[C@H]2CCCO2)cc1 408865256 CHERRKORMDDTKH-JOCHJYFZSA-N 480.586 4.000 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc4ccccc34)c2=O)=N1 409032007 ILOFNZZQUINLLG-GOOXQAOHSA-N 454.551 3.952 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2cc(Br)ccc21 409148809 RZSNQVFIBDAQIQ-LSCVHKIXSA-N 494.411 3.859 0 40 JHAB O=C(c1ccc(F)c(Cl)c1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555567 BQDJSMUPAUCMSF-DEOSSOPVSA-N 460.933 3.612 0 40 JHAB O=C(Cn1cncn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1 643569115 TUFYVYLAJVNDFE-UHFFFAOYSA-N 488.636 3.590 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1 1003876 YJTCMYQAQMWWMR-UHFFFAOYSA-N 494.392 3.994 0 40 JHAB Cc1ccc(-c2csc3nc(SCC(=O)NC(N)=O)n(-c4ccccc4)c(=O)c23)cc1 1772270 WGRXTYPRWQHEPO-UHFFFAOYSA-N 450.545 3.710 0 40 JHAB C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 2132317 YOXYNZQFGQFACE-QMHKHESXSA-N 473.481 3.745 0 40 JHAB biogenic O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NC(=O)NCc1ccccc1 2661131 VZGJQZMXWGEMNK-UHFFFAOYSA-N 458.547 3.507 0 40 JHAB Nn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1[C@@H]1COc2ccccc2O1 3446693 OGXGCYBSDWBWPO-QFIPXVFZSA-N 473.558 3.826 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)cc1 6195182 FOPDSQBTSDBZPN-UHFFFAOYSA-N 498.557 3.567 0 40 JHAB CN1CCN(c2ccc(NC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)cn2)CC1 8724143 WAAAJFBBRQGFKD-HSZRJFAPSA-N 477.996 3.987 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccc(Cl)cc4)on3)CC2)cc1 9058097 SNYPJNFWRCHGKB-UHFFFAOYSA-N 459.955 3.840 0 40 JHAB O=C(CSc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9096898 SZYWWKAFDUIBGM-UHFFFAOYSA-N 496.054 3.692 0 40 JHAB Cc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 9128370 CESUUHXBRCPGHD-QGZVFWFLSA-N 460.490 3.632 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C[C@]23C=C[C@H]1O3 9183969 QQFCFIPUBLIESM-NMOFPLQQSA-N 481.474 3.832 0 40 JHAB CSc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(C)cc2)cc1 9194600 FBJMXZHLFDYPRT-UHFFFAOYSA-N 481.599 3.898 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1C 9261890 PCGXAWZADRMXDC-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 9356496 IBCULNSPYSWYOL-UHFFFAOYSA-N 465.575 3.523 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc3c(s2)CC[C@@H](C)C3)c(=O)[nH]c1=O 9592513 ZRXHBEFZTFXFBW-CQSZACIVSA-N 456.568 3.545 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccc(-c2ccccc2)o1 9613717 LJXMUQHWFRFSHR-UHFFFAOYSA-N 454.548 3.847 0 40 JHAB COc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Br)c1OC 9633196 ASTMOGBYGOECDL-RVDMUPIBSA-N 472.339 3.742 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4ccc5c(c4)OCCCO5)C3=O)ccc2c1 9641260 WXDKXMQXUHBRLM-AREMUKBSSA-N 460.486 3.660 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-n2cccc2)cc1 9737831 QEJQWFQTEYUPAQ-UHFFFAOYSA-N 463.519 3.584 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1 9883603 PBAOTMMUDJKMFB-WIOPSUGQSA-N 472.497 3.756 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9948971 UFTIHJOFCUCTNH-UHFFFAOYSA-N 470.378 3.523 0 40 JHAB CC(C)CN(C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)[C@H]1CCS(=O)(=O)C1 9963875 GKYYHIUAUBJDFB-GUBFPNNNSA-N 479.595 3.643 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973726 KRVPSUJHPIKJAN-VXKWHMMOSA-N 477.469 3.560 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 10111134 DSNPZEHCDZMNPP-UHFFFAOYSA-N 473.639 3.663 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 10541964 BYKAQPHPEHDNDN-UHFFFAOYSA-N 478.998 3.564 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccc(Cl)cc2)on1 11916118 LLGSDYNRICTCAC-UHFFFAOYSA-N 455.883 3.838 0 40 JHAB CCCc1cc(O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)n1 12007209 SWAAVAMTUDINKC-UHFFFAOYSA-N 479.493 3.859 0 40 JHAB Cc1ccc(Nc2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 12526116 KFRQXXGZVWFCSJ-UHFFFAOYSA-N 457.577 3.980 0 40 JHAB CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCCCC2)NC(=O)N[C@H]1c1ccc(OC)cc1 12558198 FDAKZYQYGZRCKC-SANMLTNESA-N 492.620 3.989 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NC2CCCC2)c(C)c1 12701362 YNLODDXEGWVSSQ-GOSISDBHSA-N 464.545 3.577 0 40 JHAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)C1(c2cccc(Cl)c2)CCCCC1 12768712 PNFYZAWQZDKPGU-MRXNPFEDSA-N 491.009 3.710 0 40 JHAB COc1cccc(-c2nc(CSc3nnc(N4CCOCC4)n3C[C@@H]3CCCO3)cs2)c1 12849091 GOEXCODQXDJDKA-IBGZPJMESA-N 473.624 3.718 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2ccc(Br)cc2)N2CCOCC2)cc1 12882486 AMBKVPVJWUAHBG-HXUWFJFHSA-N 465.413 3.740 0 40 JHAB CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12989482 BXQJIRCMMWEYSP-GOSISDBHSA-N 454.564 3.963 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)cc1 13027478 TXVDXKJYKZBIDQ-UHFFFAOYSA-N 454.548 3.801 0 40 JHAB Cc1ccc(C)c(OCc2nn(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(=S)o2)c1 13073141 HFWAHPDKUPMWCO-UHFFFAOYSA-N 488.635 3.507 0 40 JHAB Cc1csc(NC(=O)CSc2nnc3n(CC(=O)N4[C@@H](C)CCC[C@@H]4C)c4ccccc4n23)n1 13085834 QPELWXAVKGFODD-HOTGVXAUSA-N 497.650 3.969 0 40 JHAB CCOc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 13811304 YPSWWPXMICOFCQ-SFHVURJKSA-N 452.370 3.677 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4I)cc3)nn12 13954818 GZDGRDHIVXSGFV-UHFFFAOYSA-N 489.342 3.950 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 16682443 ZXVYOKWZUFDJEO-FGGAIWKESA-N 480.611 3.529 0 40 JHAB CCCCn1c(S[C@H](CC)C(=O)Nc2cc(C)on2)nc2cc(C(=O)OC)ccc2c1=O 16815400 RKKGHUUWAZNGJK-QGZVFWFLSA-N 458.540 3.789 0 40 JHAB O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 17176287 JOAHVPNLVYCSAN-IMIIHFCZSA-N 464.445 3.989 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1 18199901 ZSPOJYCGYAGTFB-UHFFFAOYSA-N 486.615 3.829 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007182 LZFUNSZCWUIKBM-NRFANRHFSA-N 468.575 3.849 0 40 JHAB COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)c1 20009729 SKDQRNCPXVVMAB-HXUWFJFHSA-N 474.966 3.886 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1 21632370 WYKGUCOIWQZTMT-UHFFFAOYSA-N 495.557 3.884 0 40 JHAB O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCCC2 21867331 GDNMKAVLNHZWMA-LJQANCHMSA-N 467.653 3.912 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1C 22247343 TVVZCDPGVVYLAB-DEOSSOPVSA-N 466.603 3.942 0 40 JHAB COc1cc([C@H](c2sc3ncnn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 22610010 RTRQSKXQCQLBDV-HXUWFJFHSA-N 499.568 3.573 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)CC1 22799312 JYFXHTPOAXBOCH-QFIPXVFZSA-N 462.638 3.616 0 40 JHAB COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc12 22997892 LCKIVDWLEUNLGF-NRFANRHFSA-N 483.590 3.509 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCc2sccc2[C@H]1C1CC1 25061860 YZANEQXDPXIGQI-XMMPIXPASA-N 489.663 3.879 0 40 JHAB CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OCC(N)=O 32751970 YSSWOPUPLCBKEN-NTUHNPAUSA-N 478.730 3.911 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(N3CCCC3=O)cc2)c1 32963877 DSESONMYCKMTMA-UHFFFAOYSA-N 484.622 3.696 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)C1=O 35310671 SCASHLXULGMJER-ZJSXRUAMSA-N 480.615 3.646 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 35900245 UOVSSRSFXGIFHG-OXADMNAJSA-N 458.514 3.655 0 40 JHAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 38752435 CSFCJROZBGBNIN-UHFFFAOYSA-N 450.988 3.549 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(OCc4nccn4C)cc3)cc2)C1 40119399 MCARHOFYRGJJOG-SFHVURJKSA-N 468.579 3.672 0 40 JHAB CCc1ccc(C(=O)CSc2nc3ccsc3c(=O)n2CCCN2CCOCC2)cc1 40146089 IILOVJVJKUJWHE-UHFFFAOYSA-N 457.621 3.718 0 40 JHAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 52569885 SCJHZTLZKCNKEN-HSZRJFAPSA-N 474.989 3.716 0 40 JHAB COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54201012 RCINGJDDGKCWCI-FQEVSTJZSA-N 489.391 3.986 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC)c(OC)c2)no1 57487154 ASLZMGDMNIDZQH-UHFFFAOYSA-N 462.462 3.648 0 40 JHAB COc1cc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccccc2C)cc(OC)c1OC 59502335 LHLZUQYVPFYZTG-UHFFFAOYSA-N 460.486 3.921 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1OC 67695013 WVRIVCHZGDSXCZ-UHFFFAOYSA-N 479.558 3.546 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccco2)C1 72314491 AJAZZNZDNYWZNV-NRFANRHFSA-N 473.576 3.890 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1)c1ccc(Cl)cc1 100748947 ZAOVROQWEBYQRC-KLNNNFBISA-N 461.901 3.937 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2C(N)=O)C1 102440979 LVMIOTIVOASKRE-ILXRZTDVSA-N 459.612 3.502 0 40 JHAB CCOC(=O)[C@H](C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)c1nc(C)cs1 103034029 PHOCMPPNCPMKDW-OAHLLOKOSA-N 450.973 3.909 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 222767180 JBGJQTSTTFTPDC-CQSZACIVSA-N 476.360 3.533 0 40 JHAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)cc2)c1C 225212916 GPOGGKHBSZMUOW-RPBOFIJWSA-N 493.633 3.908 0 40 JHAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1 225467117 ZBIMDBGMTOPLME-LEWJYISDSA-N 455.609 3.760 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 226404983 UOVSSRSFXGIFHG-CIBKWALQSA-N 458.514 3.655 0 40 JHAB CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)c3ccc(F)cc3)CC2)CC1 257283455 OYKIJWMPWYOQPE-UHFFFAOYSA-N 488.003 3.945 0 40 JHAB CCCCOc1ccc(NC(=O)CN2CC[C@@]3(CCCN3Cc3ccccc3)[C@@H](O)C2)cc1 257289441 PYPKHQVRVBGKLQ-BDYUSTAISA-N 451.611 3.905 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1Cl 408551434 HWAAFGUFZSYOQE-SNVBAGLBSA-N 451.759 3.639 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2)cc1 408631021 ZDUSQRJLNKSUDD-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB CSc1nc(N2CCCC2)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2n1 408637309 ZWWQSUAZRYCBCG-UHFFFAOYSA-N 497.646 3.700 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 408650280 ARIDNWCALOYETM-PGFDOFGXSA-N 472.541 3.909 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1O 409332942 SNSIAAQSNLTOEO-CXUHLZMHSA-N 463.309 3.838 0 40 JHAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)C2)cc1 524357872 SKGPOCKEZHIGNH-MRXNPFEDSA-N 487.486 3.663 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(OC)c3)CCO2)C1=O 643557540 XJXREIIJOKINDP-MHZLTWQESA-N 466.578 3.560 0 40 JHAB CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)OCCCCCNC(=O)CN(Cc1ccccc1)C2 643573034 NVGMBIDDUXBUDR-SANMLTNESA-N 492.664 3.582 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccccc1Cl)C2 1549167319 NSFVGLBMLXJYJK-JOCHJYFZSA-N 465.981 3.805 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)Nc1ccccc1F)CC2 1549175154 YLFNZEXOMRRKTK-QFIPXVFZSA-N 466.557 3.928 0 40 JHAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(OC)cc1 1352719 GGZBUZKFFZEGAW-HXUWFJFHSA-N 478.549 3.784 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(=O)c2ccccc2o1 3257147 QDRNGQRWHKTMNV-UHFFFAOYSA-N 472.482 3.789 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1c(Cl)cccc1Cl 3391067 LUIUOUDLCKIFBB-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC(C)C)cc3)cc2)CC1 4121679 YKZRBIHNJFUTOV-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 8400764 MJZHXIZWTIHABN-RXVVDRJESA-N 487.670 3.904 0 40 JHAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4C)c3)nc2s1 8607217 BGYMETCUBZBEKG-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1 8686372 MCQGUUXUHCSZSE-UHFFFAOYSA-N 452.561 3.712 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3c(F)cccc3F)C2=O)cc1 8881191 MIBKLJVRFIIMKS-UHFFFAOYSA-N 466.440 3.660 0 40 JHAB CCN(C(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 8899828 NWCKFSRJTSLZNY-KRWDZBQOSA-N 456.593 3.501 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c1 8923282 VDNKGADVDUTWOC-FQEVSTJZSA-N 473.481 3.693 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 9305761 KCKJYEMYISIBIH-FQWPPLDYSA-N 492.597 3.514 0 40 JHAB COc1ccc(CCNC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)cc1 9403695 AXXUBCAMDDUMIW-UHFFFAOYSA-N 460.559 3.659 0 40 JHAB COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)cc1 9415454 BBBGEUJSDGDXSF-UHFFFAOYSA-N 451.508 3.548 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3cccs3)n2C)sc(C(C)=O)c1C 9506777 KSWJGSNEJQOMRZ-UHFFFAOYSA-N 478.621 3.947 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCC1(N2CCCCC2)CCCCC1 9550003 HRDSBXBVXUZANG-UHFFFAOYSA-N 466.552 3.998 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 9694877 XEEZYUNNJTVCNW-UHFFFAOYSA-N 494.441 3.795 0 40 JHAB Cc1cc(NC(=O)c2nnn(Cc3cccc(Br)c3)c2N)ccc1Br 9748995 IGVHPUMLSGCFHG-UHFFFAOYSA-N 465.149 3.994 0 40 JHAB COc1ccc(CCn2c(=O)c3cccnc3n(Cc3ccc(Cl)cc3)c2=O)cc1OC 9830973 WPOFQEMXVWIIHE-UHFFFAOYSA-N 451.910 3.520 0 40 JHAB Cc1nc(SCC(=O)N2CCN(c3ncccn3)CC2)c2cc(-c3ccccc3)sc2n1 9952591 CPZILQNMKAKLDR-UHFFFAOYSA-N 462.604 3.898 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c1 10216644 QQBFQCRXZKMKLC-NIYFSFCBSA-N 477.517 3.581 0 40 JHAB O=C(COC(=O)c1ccc(Br)o1)NC1(c2ccc3c(c2)OCCO3)CCCC1 10389457 PJUJVXABESUUHE-UHFFFAOYSA-N 450.285 3.556 0 40 JHAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)C1=O 10422830 ASPKGFGYZFENNJ-GAJHUEQPSA-N 484.484 3.764 0 40 JHAB O=C1[C@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 11990651 BEIMPRFIOSBXAZ-LZWOXQAQSA-N 473.373 3.995 0 40 JHAB CCn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(Br)ccc21 12080568 PNXVTLDZULOFQU-CZIZESTLSA-N 453.383 3.777 0 40 JHAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCCN(c2ncccn2)CC1 12391340 KLJCTPRPBOWZQG-XMMPIXPASA-N 457.534 3.875 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1 12479593 IAJVMOUJILYAIN-OAQYLSRUSA-N 497.596 3.822 0 40 JHAB CCOc1ccccc1Nc1nnc(SCC(=O)NCC2(N3CCOCC3)CCCCC2)s1 12633856 NBEJFGUSUACYFT-UHFFFAOYSA-N 491.683 3.924 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCC(c2nc3ccccc3s2)CC1 12682503 DHEMWKMNNYJMQV-DEOSSOPVSA-N 480.615 3.847 0 40 JHAB COc1ccccc1NC(=O)N(CCCN(C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 12709035 KBJNOJJHRHHOGN-UHFFFAOYSA-N 468.554 3.540 0 40 JHAB Cc1ccc(NC(=O)CN2CCC(C(=O)NCc3ccccc3)CC2)cc1I 12752266 DRXYPVJDIRGYQX-UHFFFAOYSA-N 491.373 3.567 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)c(F)cc1F 12768073 HMVPTZXLBNCXME-OKILXGFUSA-N 496.532 3.679 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc(-c2ccccc2)c1C 12779906 MDRRHVIHUDRRSF-UHFFFAOYSA-N 484.555 3.683 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2nc3scc(C4CC4)c3c(=O)n2-c2ccccc2)CC1 12813711 LZHCIGWVWLICKI-UHFFFAOYSA-N 498.630 3.717 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c1C 12914489 ZMMRWEFGASIRCL-NRFANRHFSA-N 461.634 3.660 0 40 JHAB COc1ccc(C(NC(=O)CSc2nc(CC(=O)O)cs2)c2ccc(OC)cc2)cc1 12925179 FFJORKFIXAZMKL-UHFFFAOYSA-N 458.561 3.785 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501079 DOILVLRGGRPXEN-NRFANRHFSA-N 466.586 3.590 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508802 QMJPFEKLGYPDPM-SANMLTNESA-N 471.561 3.585 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccc(SC)cc1 13670812 LIAIZUGOYHUZLN-UHFFFAOYSA-N 491.679 3.605 0 40 JHAB CCN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1 14414690 SNVDWYOZSRIFMP-UHFFFAOYSA-N 478.058 3.620 0 40 JHAB Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(-c4ccccn4)cc3)n2)cc1 15674592 ZPBPUSJHCMMJPQ-QPPBQGQZSA-N 490.585 3.722 0 40 JHAB biogenic,in-vitro CC(C)(C)c1ccc(-c2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n2N)cc1 19296857 YLMMDAIWKAVGNB-HXUWFJFHSA-N 451.596 3.649 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1OC 20005852 RVDQGXPGRAASOQ-OAQYLSRUSA-N 472.538 3.680 0 40 JHAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3n2)cc1 22713733 BEZUYTCOOKNXOF-UHFFFAOYSA-N 477.546 3.963 0 40 JHAB CC(C)c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)c2c1cnn2-c1ccc(F)cc1 23137731 UYOGJJFWDLMUKZ-UHFFFAOYSA-N 464.526 3.908 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)cc1 24609188 JWUHLDWZPPRLKO-UHFFFAOYSA-N 495.601 3.699 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)NCc1ccccc1CN1CCOCC1 24714584 ZQHZRXAFPXDQRJ-UHFFFAOYSA-N 455.609 3.522 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1 33268633 HFFVSMAXAQVTGN-UHFFFAOYSA-N 459.502 3.916 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1CC 33743347 DFIRAEWJLPJZNY-UHFFFAOYSA-N 455.559 3.703 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 35239181 GBJLVLCBVMOTNG-PHJXOXRPSA-N 468.600 3.649 0 40 JHAB C[C@H](c1ccccc1F)N(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C1CC1 40070299 LRJYEGGXAFPORN-IAGOWNOFSA-N 455.555 3.739 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)n1 40286760 KFJHJPXXNCATDT-FCHUYYIVSA-N 493.541 3.527 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NC(=O)[C@@H](C)OCC(F)(F)F)c2)c1C(F)(F)F 58159278 XOAPXJMROOSSJA-SNVBAGLBSA-N 453.339 3.974 0 40 JHAB Cc1noc2ncc(S(=O)(=O)Nc3ccc(Cl)c(-c4nnc5n4CCCCC5)c3)cc12 58171113 MCQDZJSLORBSTJ-UHFFFAOYSA-N 458.931 3.970 0 40 JHAB CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1cc(OC)ccc1OC 64580471 XMABOHZYSTWRJJ-UHFFFAOYSA-N 469.563 3.696 0 40 JHAB Cc1ccc(CNC(=O)CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)cc1 64590557 COBWCOSNLLSBJQ-UHFFFAOYSA-N 481.628 3.932 0 40 JHAB CCOc1cc(CNC(=O)c2cn(-c3cc(-c4nc(C(C)C)no4)ccn3)cn2)ccc1OC 71768508 IJRCIJQGEJWCDM-UHFFFAOYSA-N 462.510 3.778 0 40 JHAB CC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(C)cc1 89947805 BSHMLCGFOWQRNK-RUZDIDTESA-N 465.619 3.722 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)/N=c2\sc3ccc(OC)cc3n2CCSC)cc1 101119441 UHDCVNAWFZGZDF-FCQUAONHSA-N 494.660 3.764 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 143127980 WICDIYXBOVUVOM-FQEVSTJZSA-N 481.578 3.854 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 205683118 KXAUORAJLPLEAZ-XDHOZWIPSA-N 454.504 3.612 0 40 JHAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC 216308621 ZPNYLTPJFMTRPN-OAHLLOKOSA-N 488.591 3.722 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 218343060 HSSKUGVCRGSTQD-RTBURBONSA-N 450.940 3.701 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222529678 WKNADGQFDIEBJB-IBGZPJMESA-N 494.057 3.666 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@H]1C 222772316 BSCLYLRXCPYSOP-MRXNPFEDSA-N 493.423 3.899 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223675264 IZDDCKZKHJSPTH-YADHBBJMSA-N 465.531 3.664 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(Cl)cc2)cc1 223740878 YYVHDNODSWXFQR-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224281952 XYHXBPKOTVNBKT-OAQYLSRUSA-N 494.057 3.612 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1C 224358974 UBNNGKLZMAHYMZ-UHFFFAOYSA-N 483.005 3.833 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(Cc2ccncc2)cc1 225173329 PHTARWPJYDYEMO-UHFFFAOYSA-N 453.564 3.503 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225540675 ZNVPNTAZTAAWTN-AUSIDOKSSA-N 491.629 3.622 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225547756 LFKYJPPICJOXGF-ZJSXRUAMSA-N 487.666 3.646 0 40 JHAB CCOC(=O)C1=C(N)N(Cc2ccc(OC)cc2)C2=C(CCCC2)[C@@]12C(=O)Nc1ccccc12 226760570 AWYRSJURAUKNPL-HHHXNRCGSA-N 459.546 3.962 0 40 JHAB O=C1CCC[C@]2(CN(Cc3ccccc3OCCN3CCCC3)C[C@H]2c2cccc(F)c2)N1 257211551 BZICTRQZKJFNLT-RPLLCQBOSA-N 451.586 3.939 0 40 JHAB CN(C(=O)c1cccc2c1OCCO2)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257279245 OFSXJUWOGGIJJH-JXXILJGNSA-N 481.589 3.527 0 40 JHAB CC1(C(=O)N2CCC[C@@H]2c2ccnc(-c3cccc(Cl)c3)n2)CCN(S(C)(=O)=O)CC1 257299624 RQVDQXUYWCGMNK-LJQANCHMSA-N 463.003 3.522 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNCc3ccccc3)c2)cc1 257301780 RZWUKDPYYVGSOC-IZLXSDGUSA-N 457.618 3.989 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1NC(=O)c1ccccc1C 408556000 BRSWTACBLAALLX-UHFFFAOYSA-N 495.601 3.775 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1NC(=O)c1cccc(Cl)c1 408589728 FFNZBVKQLYRMAB-UHFFFAOYSA-N 462.959 3.556 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408640205 IBTOMOWTTPVWJD-GNRVTEMESA-N 458.514 3.657 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408668009 QSLLSSOVDLALRJ-LTSYSURUSA-N 490.943 3.918 0 40 JHAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409197313 BFCMKTULUUTJHA-NDENLUEZSA-N 454.504 3.922 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCC(=O)O 409207845 BEGWESGZDMGGTR-WQRHYEAKSA-N 470.503 3.532 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409238767 NSLBQYAHMUUFBJ-HYARGMPZSA-N 475.476 3.945 0 40 JHAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CC=C(c2c[nH]c3ncccc23)CC1 642714819 HYUHVOLQYDHZHQ-UHFFFAOYSA-N 465.517 3.742 0 40 JHAB COc1ccc(CN(C)C)cc1CN1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643569692 QQJARYNQHJNYGU-UHFFFAOYSA-N 490.604 3.911 0 40 JHAB COCC12CCCCN(C(=O)c3cccnc3)CCOc3ccccc3C(=O)N(CC1)CC2 643575261 NBXGVRKKWAHWJQ-UHFFFAOYSA-N 451.567 3.656 0 40 JHAB O=c1c2nn(Cc3c(F)cccc3Cl)c(=O)n2ccn1-c1cccc(Cl)c1Br 1889116964 FMILJFZIIPPKLK-UHFFFAOYSA-N 484.112 3.904 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)cc1 1376198 GRZJQCFWGAKGTD-AREMUKBSSA-N 496.527 3.519 0 40 JHAB O=C(Nc1ccc(NC(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1 1687828 WQMAMSCWVYBLPC-UHFFFAOYSA-N 482.548 3.674 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1 2269661 BZOPIXHIHBEHNK-UHFFFAOYSA-N 450.476 3.886 0 40 JHAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)cc2C1=O 3283357 NSKRVDUJRHZWHH-UHFFFAOYSA-N 460.433 3.726 0 40 JHAB COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)c(=O)[nH]c2cc1OC 6148961 WWVDTBZDNNRICR-XMMPIXPASA-N 492.555 3.541 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc(CCCc3ccc(OC)cc3)n2C)c1 8442162 MSBZHFVBZBWHEC-UHFFFAOYSA-N 454.552 3.516 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 8983520 ISQZPAYTIAKIEA-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(=O)N1CCc2ccccc21 9050614 IBMOGEGZUZOZSJ-LJQANCHMSA-N 490.581 3.568 0 40 JHAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 9051470 GFXPZXHHMURZSA-HXUWFJFHSA-N 480.586 3.631 0 40 JHAB COC(=O)[C@@](NC(=O)c1ccccc1OC)(Nc1nc2c(C)cccc2s1)C(F)(F)F 9088205 KCMVKPUGMVMBTE-LJQANCHMSA-N 453.442 3.887 0 40 JHAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)Nc2ccc(C(N)=O)cc2)cc1 9101847 LOBGFGMVPJJOTJ-QGZVFWFLSA-N 450.520 3.562 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)Nc1nccs1)CC2 9184571 ZEUGGCYFBRFAQD-QFIPXVFZSA-N 484.553 3.985 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)c1 9198015 FEKTVWBQZYFVRQ-INIZCTEOSA-N 452.536 3.945 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1n[nH]c2ccccc12 9202532 SMWNAAUKLUCIOC-UHFFFAOYSA-N 464.503 3.777 0 40 JHAB COc1cccc(CN2C(=O)[C@](NC(=O)CCC3CCCCC3)(C(F)(F)F)N=C2O)c1OC 9210363 BBEVOMMZMKTIFX-OAQYLSRUSA-N 471.476 3.695 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)c(F)c1 9218826 AMMOFVMXNRUXBE-UHFFFAOYSA-N 496.589 3.877 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)cc3Br)C2=O)cc1 9233323 IPDMCFALRFGOCC-CAOOACKPSA-N 493.335 3.847 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9254237 LTFCNMQSMCWOAY-IBGZPJMESA-N 497.596 3.850 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccncc1 9316131 VVFNZFKFPUDOOD-UHFFFAOYSA-N 473.558 3.948 0 40 JHAB Cc1nc2cc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)ccc2n1-c1ccccc1 9349003 WVSGDPFLWGQQIC-AREMUKBSSA-N 453.502 3.740 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1 9379028 WZAATADPRRVEOM-UHFFFAOYSA-N 489.981 3.599 0 40 JHAB CCOc1ccccc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9569075 ROVRMOQNRVESDW-UHFFFAOYSA-N 469.954 3.807 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9631437 CGEPDWKYRNUUCF-UHFFFAOYSA-N 488.569 3.813 0 40 JHAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1 9671352 UMZGBZDPVCYYKM-UHFFFAOYSA-N 499.677 3.748 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)n1 9962890 RWLAEALFSORPIG-UHFFFAOYSA-N 494.511 3.972 0 40 JHAB O=C(CCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 10708423 ACDYMOSDIZARFT-UHFFFAOYSA-N 460.905 3.825 0 40 JHAB CSCCSc1nnc(-c2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1-c1ccccc1 11022702 LAYBDLIBLWKUGO-UHFFFAOYSA-N 490.676 3.719 0 40 JHAB COc1cc(Cl)c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC 11070236 AUPYHMNCPJRLQN-UHFFFAOYSA-N 484.866 3.669 0 40 JHAB CCOc1cc(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)ccc1O 12349897 JLRNSGDLNVRIET-UHFFFAOYSA-N 456.583 3.721 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n3nc(-c4ccco4)nc3c3c4c(sc32)CCCC4)c1 12409921 ZVVCXPXVLFYSJN-UHFFFAOYSA-N 475.530 3.892 0 40 JHAB COc1cc(-c2noc(CSc3nc(-c4ccc(F)cc4)cc(=O)[nH]3)n2)cc(OC)c1OC 12415002 GREPKXOSUZFDLM-UHFFFAOYSA-N 470.482 3.944 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(C)o2)c(C)c1 12480033 DDXSYTGEDAEIFA-OAQYLSRUSA-N 497.621 3.893 0 40 JHAB COc1ccc(NC(=O)N(CCN2CCCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 12707860 BAHPREQVSDVFHZ-UHFFFAOYSA-N 450.539 3.675 0 40 JHAB CC(=O)NCc1ccc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 12805565 FMVKNZIZJRECJK-UHFFFAOYSA-N 458.561 3.551 0 40 JHAB COC(=O)c1cc(NC(=O)CCc2ccc(OC)c(Br)c2)cc(C(=O)OC)c1 12879142 RMPVDRQURKTBGE-UHFFFAOYSA-N 450.285 3.602 0 40 JHAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c(Br)c1 12942368 KZQJOVZLNLKDND-UHFFFAOYSA-N 451.386 3.943 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(c5ccccc5)CC4)c23)C1 13040409 LIWGLRUJUAGSSE-IBGZPJMESA-N 463.651 3.975 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 13072588 VWRWLQMVXXQUHF-UHFFFAOYSA-N 476.602 3.759 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13506575 DUIGFPGNAYERAF-RUZDIDTESA-N 493.535 3.990 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)c1 13506934 AIHAZNWBSCSCJA-VWLOTQADSA-N 493.535 3.990 0 40 JHAB C[C@@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 14179682 IWMCMFDXPIQNLD-DNVCBOLYSA-N 451.386 3.870 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 14574211 NPVNFCHKNGWLEV-UHFFFAOYSA-N 472.567 3.865 0 40 JHAB CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2s1 15771553 HHFUXEOXAYPPFR-UHFFFAOYSA-N 492.513 3.612 0 40 JHAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 16491346 JECXXKXTMMMNDL-UHFFFAOYSA-N 460.458 3.570 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 16521235 NKQWWRZPRTUBCA-QHCPKHFHSA-N 485.631 3.751 0 40 JHAB CCN(C(=O)[C@@H](C)OC(=O)c1oc2ccccc2c1COc1ccccc1)[C@@H]1CCS(=O)(=O)C1 16866041 HDQZWSJXOHPWJC-QZTJIDSGSA-N 485.558 3.593 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)cc1OC 17135720 TUBJGUMWVYEEHU-UHFFFAOYSA-N 499.531 3.902 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20019523 OHKQPZFMEFIFJV-GJZGRUSLSA-N 469.401 3.782 0 40 JHAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 21637588 CZPHNQJZVMAYFC-SFHVURJKSA-N 454.518 3.655 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 22231710 JSANBRJMJSAFBI-UHFFFAOYSA-N 484.574 3.996 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)nn1-c1ccccc1Cl 22302031 LXNJSHPATCLHSZ-GASCZTMLSA-N 473.986 3.512 0 40 JHAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1C 22537510 MOQHGWZWRDOHEN-GOSISDBHSA-N 481.014 3.542 0 40 JHAB O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 23935422 ZJVMOJDBKYJXMC-XNTDXEJSSA-N 473.595 3.980 0 40 JHAB CN(CCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)Cc1ccccc1 23935959 FSFWUQSDDZHQAE-UHFFFAOYSA-N 451.640 3.946 0 40 JHAB O=C(Nc1cc(C2CCCC2)nn1-c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 32736023 IGRXSWIFOJXCKI-UHFFFAOYSA-N 480.590 3.803 0 40 JHAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1 32907123 UAQFSNNYVZOOKT-UHFFFAOYSA-N 461.421 3.867 0 40 JHAB O=C(CNC(=O)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1O)NCc1ccco1 32914265 MVWXVRFTRNFDEP-UHFFFAOYSA-N 462.289 3.591 0 40 JHAB O=C(COC(=O)[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)Nc1ccc(Cl)cc1 32922184 AWLZWTPOPVTYGB-MRXNPFEDSA-N 456.804 3.773 0 40 JHAB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3ccccc3Cl)nnc12 33291987 XNMIVESDWCHYMK-UHFFFAOYSA-N 455.971 3.905 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccccc1OC(C)C 34702457 MWFCXOXIJOGRIT-WVWKGNOCSA-N 482.627 3.955 0 40 JHAB COc1ccc(OC)c([C@@H]2C(C(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)=C(C)Nc3nnnn32)c1 36067936 KRPKSALHTIZSKG-AWSYCSROSA-N 455.559 3.983 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)Cc3csc(-c4ccsc4)n3)CC2)c1C 36386046 RVEDKWYAOCVSTK-UHFFFAOYSA-N 454.621 3.814 0 40 JHAB 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CCN1CCN(C(=O)[C@H](C)SC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1 96506618 NPOFNYNKWGNWHL-VJWQYWRGSA-N 466.582 3.855 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=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)c1 101220381 IZPBNGAWAXXAGX-RROJONOHSA-N 483.564 3.694 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc2OC)cc1 113938094 WZOIBRBHQULNMD-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1 215689884 HITPHDOVRPXWHO-UHFFFAOYSA-N 495.557 3.881 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3cccc(OC)c3)cc2)cc1 222706152 CBJDIPDDSNGAMO-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222988873 YBYVZYAAGKJNSS-JOCHJYFZSA-N 487.666 3.875 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223037284 FZMKTSQGRPYXTJ-QFIPXVFZSA-N 487.666 3.729 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C(C)C 223306511 JRBUCUVZRUWKOV-QGZVFWFLSA-N 476.595 3.542 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223668475 DKUYWOVXPJLNCV-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccccc2)cc1 223743030 WSZQBGZHRWRLQZ-UHFFFAOYSA-N 472.538 3.615 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 223901962 JDZQFLCGALFBBO-UHFFFAOYSA-N 486.565 3.753 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(F)cc2)cc1 223903749 IAZVJKGONIMGRV-UHFFFAOYSA-N 460.502 3.528 0 40 JHAB CC[C@@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224102756 NDQRHYSEUSSZHG-IBGZPJMESA-N 469.003 3.705 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224324267 ADIAYQYEMJHLEB-JOCHJYFZSA-N 494.057 3.666 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)c1 224696606 YHUOTRXJVNJRSV-INIZCTEOSA-N 493.398 3.787 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224987466 MKHPXNNKDXADCG-RTBURBONSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225043091 MFWDKFIBSIYVQW-FGZHOGPDSA-N 487.666 3.873 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)ccc21 225100609 LOCMWUUAKKIGMQ-UHFFFAOYSA-N 487.647 3.696 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225707965 YCBYSQZBNBWCFE-DEOSSOPVSA-N 495.645 3.938 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCCCc2ccccc2)n1 225965076 WELKPVYWDSMARU-IBGZPJMESA-N 454.644 3.611 0 40 JHAB CCN1CCN(CCC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1 257233290 GOQIYBQKESVYJT-QHCPKHFHSA-N 485.076 3.944 0 40 JHAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc4[nH]c(C(C)C)nc4c3)C2)c2cnccc2n1 257267592 MHZJQGAYGACHSZ-AREMUKBSSA-N 458.566 3.651 0 40 JHAB Cc1cncc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)c1 257317501 VJYWBDGGPLNERR-UHFFFAOYSA-N 471.985 3.594 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1Cl 408589757 FYBMRDAVLFHJPK-GIDUJCDVSA-N 495.713 3.667 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 408653129 IDPYGWPZXMRVON-RXVVDRJESA-N 466.534 3.591 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 408655399 CUICTWJQMBPGNE-QFIPXVFZSA-N 494.544 3.836 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 408661256 MHPJTGONYFOIRU-JOCHJYFZSA-N 456.498 3.693 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)cc4C)cc3)C(=O)[C@H]21 408671135 YOTBURCKPBIPCU-VKFKNLQPSA-N 458.514 3.801 0 40 JHAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1cccc(F)c1 409046808 MLNNIENLTXYDNT-OVCLIPMQSA-N 482.249 3.588 0 40 JHAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1)S(C)(=O)=O 409171579 ACNPCOISUCDYPH-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB CSc1nnc(COc2ccc(C)cc2)n1NC(=O)CSc1nnc(-c2ccccc2)o1 409193211 FMKAZANVMXQIGR-UHFFFAOYSA-N 468.564 3.800 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2cccc(C)c2)cc1 409316437 XRGGWCDZQHKUBY-UHFFFAOYSA-N 466.559 3.539 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCCc1ccccc1 409354832 BKSZEDNDOXJQOA-UHFFFAOYSA-N 492.432 3.986 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 409356087 DUXMYAOMNQDTTA-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB CC[C@@](C)(NCCc1c[nH]c2ccccc12)c1nnnn1Cc1cc(OC)c(OC)c(OC)c1 575443700 IDNUWSZDHNPQNS-RUZDIDTESA-N 464.570 3.686 0 40 JHAB O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 588380937 KKEQVHRRLCFBDW-UHFFFAOYSA-N 469.549 3.786 0 40 JHAB CN1CCN(Cc2ccnc(N3CCCCC3)n2)CCOc2ccccc2Oc2ncccc2C1=O 643569783 RQVJEFOOMSOLML-UHFFFAOYSA-N 488.592 3.621 0 40 JHAB O=C(NC1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583986 QUEQVQWQVYTDPB-UHFFFAOYSA-N 450.583 3.691 0 40 JHAB CC(C)Oc1cccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c1 1565555524 CDQHJYHWICLDDL-LITSAYRRSA-N 485.584 3.906 0 40 JHAB CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)o2)cc1 1329939 AEUQNMFYQKNGSX-UHFFFAOYSA-N 456.908 3.631 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 2083840 AIOYSEPZDTVTPA-SQWSFHKJSA-N 488.487 3.539 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)OC)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2263966 AYNMBNNBFPVJBT-UHFFFAOYSA-N 460.577 3.962 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(OC)c1 2376483 FLRFIDRCLDIWGO-UHFFFAOYSA-N 454.339 3.714 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2ccccc2F)ccc1OCC(=O)Nc1ccc(F)cc1 2663626 WJKYXKZSSGZEJP-UHFFFAOYSA-N 470.428 3.786 0 40 JHAB O=C(Nc1ccc(I)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 3185561 CCZXYMLQMFOGIS-UHFFFAOYSA-N 461.708 3.890 0 40 JHAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)N1CCc2ccccc21 3313617 HRXCIRTXYIFDHB-UHFFFAOYSA-N 453.527 3.715 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21 4093216 LJRCOVTZAHTXGM-ROUUACIJSA-N 494.617 3.963 0 40 JHAB CC(C)(C)NC(=O)CN(C(=O)CSc1nnc(COc2ccccc2)o1)c1cccc(F)c1 6074348 XSHQCEBBDZLWPW-UHFFFAOYSA-N 472.542 3.828 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(CC)CC)c3)cc2)CC1 8721010 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466.946 3.810 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)S1 11725142 JVEHFDDJXSBCAJ-NRFANRHFSA-N 496.589 3.769 0 40 JHAB CCc1ccc(N2C(=O)N(CC(=O)NCc3ccc(OC)cc3)c3ccccc3S2(=O)=O)cc1 12414816 HCJSSWYEFMRKLH-UHFFFAOYSA-N 479.558 3.709 0 40 JHAB CC[C@H](c1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)n1Cc1ccccc1)N(C)C 12487855 SGUBACJEKAZNSM-OAQYLSRUSA-N 497.665 3.807 0 40 JHAB CCOC(=O)[C@H]1CCCCN1Cn1nc2n(-c3ccccc3C)c(=O)c3ccccc3n2c1=S 12522765 GLMXILMAZIVPLU-OAQYLSRUSA-N 477.590 3.853 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(F)ccc3F)c2)cc1 12605553 AAGCSXLJDMFDLU-UHFFFAOYSA-N 468.503 3.883 0 40 JHAB CCOc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1S(=O)(=O)N(C)C 12690412 RLRPUCJMLDBGII-UHFFFAOYSA-N 496.010 3.572 0 40 JHAB Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 12711028 AEVYYDZWOSDZPR-FQEVSTJZSA-N 497.646 3.949 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 12811923 UJIFCARKJFQQAR-IBGZPJMESA-N 496.593 3.505 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 13096856 ZSMVLPAIMAZQTP-GFCCVEGCSA-N 479.332 3.572 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13112332 ORVVJHVAWDWBRU-UHFFFAOYSA-N 489.648 3.857 0 40 JHAB CN(c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 13147203 SYGOHYLKKZSNFB-UHFFFAOYSA-N 496.585 3.646 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500575 HOPTUHFHZXRWBA-SANMLTNESA-N 488.636 3.956 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 13507112 SAJPLUOQXUGLDQ-VWLOTQADSA-N 475.545 3.851 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(OCc4ccccc4)cc3)CC2)cc1C 13525121 OVYLIPZRICLOHD-UHFFFAOYSA-N 494.613 3.794 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc(OC)c1O 13567311 YGFCEVWPBIZNSL-HNNXBMFYSA-N 453.520 3.568 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1C 13669158 DORZHMIHKOGLJP-AWEZNQCLSA-N 468.959 3.627 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NC2Cc4ccccc4C2)cn3C2CC2)CC1 13727715 LNFJVMYGWSMYAI-UHFFFAOYSA-N 474.580 3.515 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(C(=O)OC)cc3)[C@@H]2C1=O 13750267 PHYDEOSRZXMINB-HJOGWXRNSA-N 472.497 3.923 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)C[C@@H](C)O1 14122072 MXXNJDKZSKLARK-CALCHBBNSA-N 475.574 3.704 0 40 JHAB COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2nccn2C)cc1 16472867 YPYDRGYNAOEYCS-QHCPKHFHSA-N 482.606 3.513 0 40 JHAB O=S(=O)(NNC1=Nc2ccccc2[C@H](c2ccccc2)N1)c1ccc(Br)cc1 16478524 WQCPUHFIJRLYHD-IBGZPJMESA-N 457.353 3.612 0 40 JHAB CSCC[C@H](NC(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C)c1nc2ccccc2[nH]1 16646063 IQQSFZVBKOFZSX-FQEVSTJZSA-N 474.652 3.767 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)c1 17070112 BWQJAGVBIQTMMU-UHFFFAOYSA-N 455.502 3.538 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1C 19823496 QJCAZPZEXJIHEN-UHFFFAOYSA-N 492.689 3.786 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 19860759 UHRALRYDSVUXPP-INIZCTEOSA-N 452.960 3.538 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1OC 20005843 PREFUNPYVIFRBT-FQEVSTJZSA-N 476.501 3.510 0 40 JHAB COc1ccc(-c2noc(COC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc1 21239496 QBAVWYLNRWQLHH-QGZVFWFLSA-N 455.898 3.994 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 21283531 VKGOJYWJLALJGW-UHFFFAOYSA-N 452.850 3.833 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC3CCN(C(=O)c4ccoc4)CC3)cc2)c1 22900751 OESQIKRLEIGCJI-UHFFFAOYSA-N 481.574 3.732 0 40 JHAB Cc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 23078236 ZDILICZKPKAMBJ-INIZCTEOSA-N 455.536 3.660 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)N2CCOCC2)cc1 23555183 CQYIZMSTVOBLCP-AREMUKBSSA-N 486.572 3.725 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2Cl)cc1 28208053 QQFYEQCLNFYQAZ-UHFFFAOYSA-N 468.959 3.565 0 40 JHAB C[C@@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 28367722 FLKOOOZWFKGCQA-MRXNPFEDSA-N 459.568 3.808 0 40 JHAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 30924379 QTDARTWBRLMROP-GOSISDBHSA-N 485.556 3.965 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SC[C@H](O)COc2ccc(F)cc2)nc1 32751108 XSHRYUNDXXIUFN-GOSISDBHSA-N 454.589 3.706 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1 32869294 IMGUOIFIDHLQDJ-GFCCVEGCSA-N 450.841 3.930 0 40 JHAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)Nc1ccc(F)c(Cl)c1 35132633 BORCRCQLXKOYIG-JWOFTUPRSA-N 478.998 3.627 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 35485249 XDVDTNLLGKCZCX-GPDVHROUSA-N 469.585 3.630 0 40 JHAB O=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1 35509712 IKTJGEBIKNCPDP-UHFFFAOYSA-N 480.981 3.821 0 40 JHAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)NCc1ccc(F)cc1 35590659 WDACTOAQZLKIQC-UHFFFAOYSA-N 481.528 3.715 0 40 JHAB CCN(CC)CCNCc1cc(OC)c(OCC(=O)NCc2ccccc2)cc1Br 36611749 LVXVDUACLALSJB-UHFFFAOYSA-N 478.431 3.584 0 40 JHAB COc1ccc(C(=O)OCc2nnsc2Cl)cc1S(=O)(=O)Nc1ccc(C)cc1 40024282 JGFLVYVCCTXTGG-UHFFFAOYSA-N 453.929 3.666 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccco3)C2)c1 40158754 NSNFCHMEIPFBJE-OAHLLOKOSA-N 478.324 3.998 0 40 JHAB COc1cccc(Cn2nccc2NC(=O)Nc2ccnn2Cc2cccc(OC)c2OC)c1OC 48231160 YCSMPDPPHKUKQP-UHFFFAOYSA-N 492.536 3.855 0 40 JHAB COc1cc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc(OC)c1OC 57327711 NOHRCLOIWVOKFT-UHFFFAOYSA-N 478.530 3.720 0 40 JHAB COc1cccc(CN2c3ccccc3C(O)=C(C(=O)Nc3ccccc3OC)S2(=O)=O)c1 57509557 RGPAKDWBXNFUJX-UHFFFAOYSA-N 466.515 3.919 0 40 JHAB O=C(C1=NN(Cc2ccc(F)cc2)C(=O)CC1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 62590114 SPQXKYCSAAUZSJ-SFHVURJKSA-N 479.487 3.899 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1cc(F)ccc1Cl 67219197 LJFURSOVZIMBQO-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB O=C(Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1cc(Cl)cc(Cl)c1 71772462 RLKZULTZMIVQPS-UHFFFAOYSA-N 495.388 3.517 0 40 JHAB Cc1cc(C)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)c(C)c3)CC2)c(C)c1 89568761 RRAGWOSHBILNOX-UHFFFAOYSA-N 494.455 3.628 0 40 JHAB COc1ccccc1N(C[C@@H](O)COc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 95117069 KCEQZJPFWKGUEP-OAQYLSRUSA-N 484.574 3.597 0 40 JHAB CCOc1ccccc1[C@H]1C=C(C(=O)O)Nc2c(C(=O)Nc3ccc(OC)c(OC)c3)cnn21 102810602 PKGCECJRHYVCGS-GOSISDBHSA-N 464.478 3.535 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223145037 DAGWNGUDXTTWDP-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1 223365571 WNBFTADNPYNUCJ-HNNXBMFYSA-N 482.996 3.508 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224004838 BQZTZPRCMSRHJL-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225112470 VVGGAXNWTHVAFI-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225173861 MULFZOUARNRGQP-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CC(=O)Nc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 225984711 KVLPWXPJVBIPNU-UHFFFAOYSA-N 451.548 3.960 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3sncc3c2)cc1Cl 226067449 VXDMEDSRSDGTJL-UHFFFAOYSA-N 453.973 3.998 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@H](C)N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1 245237655 PNEXVGYTNPQBOK-KNXBSLHKSA-N 464.518 3.554 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@H]1O3 252695252 XDVDTNLLGKCZCX-YBFKNXINSA-N 469.585 3.630 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 260770872 UORVLVNZOMLKNA-HOYKHHGWSA-N 466.559 3.837 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)cc1 408553937 AFPSTROXTVSVAW-HNNXBMFYSA-N 467.385 3.887 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1NC(=O)c1ccccc1 408555952 BKUCRMKBTBETMI-UHFFFAOYSA-N 495.601 3.857 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 408627862 QKFBOWPOMQBOFF-IBGZPJMESA-N 493.585 3.957 0 40 JHAB Cc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408660300 NPPKXTUSOXFEGF-PKPAXUNDSA-N 494.547 3.757 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1Cl 408662740 PHCFKKLFYSTQOU-RTBURBONSA-N 452.894 3.900 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408674391 ZIMLOSNFSDXWCN-KLCOADPKSA-N 470.525 3.519 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Br)c(=O)n2[C@H]1c1ccc(C)cc1 408833671 SAUUCXJLNMZGGZ-YMFQVDJJSA-N 497.414 3.869 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1 409150819 FCYQUZLOVRNGFH-UNOMPAQXSA-N 468.531 3.920 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)cc2)n1C 409341770 BZABPXPJYDVISF-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)n1 643584310 ZSLURCZOVGFRGH-UHFFFAOYSA-N 453.631 3.973 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)cc1 667675 KVGMGEHOOCEOPQ-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB Cc1cc(C)nc(N2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)n1 1508021 LDDHAEXRRUSODZ-UHFFFAOYSA-N 469.380 3.915 0 40 JHAB COC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1[C@H](C(=O)OC)CC2 1747484 KACPEBYPNQTHPN-MRXNPFEDSA-N 498.557 3.533 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N1 2173768 QMDDZWVHXOJABG-IYMWYRQMSA-N 496.972 3.569 0 40 JHAB O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccccc1Br 2238033 YGXSLXUUHUECHP-UHFFFAOYSA-N 460.287 3.944 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c(C)c1 3319380 JAHOYKWVBUOIOP-UHFFFAOYSA-N 462.543 3.721 0 40 JHAB COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 3348158 MDEBJEJKTWEQNP-UHFFFAOYSA-N 450.296 3.607 0 40 JHAB COc1cc(CCC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(OC)c1OC 3349663 ATAKKRVKTMDKNZ-UHFFFAOYSA-N 470.291 3.729 0 40 JHAB COCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCC3 6904605 LYBBKXHGNWJJQN-UHFFFAOYSA-N 487.603 3.501 0 40 JHAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc(N(C)C)cc3)n(C)n2)cc1 8635371 ZXQCVNYPAUFYRZ-PWWKTKHKSA-N 473.621 3.770 0 40 JHAB biogenic,in-vitro CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2CCCCC2)CC1 8746868 FOJSKLWJTFQZIZ-UHFFFAOYSA-N 462.660 3.522 0 40 JHAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)C1=O 8772243 YOSJTHYRDPROHN-OAQYLSRUSA-N 476.990 3.557 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 9075984 DXDNDCDTWHJSJS-UEQSERJNSA-N 469.472 3.596 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1-c1cccnc1 9221465 RVVBDMMXDDOJRY-IBGZPJMESA-N 473.558 3.686 0 40 JHAB COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccc(C)cc4)cc3[nH]c2=O)cc1 9429677 MBONVBUHFSSBED-UHFFFAOYSA-N 464.499 3.636 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1 9478079 SXKGQUVOTTUPJN-UHFFFAOYSA-N 479.558 3.834 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9589337 OQOWJDGKAIBIDD-DLBZAZTESA-N 463.625 3.735 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 9631188 MRYUQBNRDQNANM-UHFFFAOYSA-N 476.583 3.766 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 9680393 QZTGQOIWYRICDA-VLOXRPPESA-N 477.611 3.660 0 40 JHAB O=c1[nH]c(CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)nc2ccsc12 9717119 HOKIFEHRVUATBT-UHFFFAOYSA-N 472.555 3.683 0 40 JHAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(C(C)C)cc2)n2nnnc2N1 10232006 UOOMDLKFRKQVJM-IBGZPJMESA-N 482.338 3.884 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)cc2)Cc2ccccc2)cc1C 10301515 UGCIEQRWRGXICX-UHFFFAOYSA-N 496.629 3.952 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3ccc(F)c(F)c3)N12 12603055 YOLBLPLZAWWVJM-JEQOYQROSA-N 496.558 3.516 0 40 JHAB biogenic,in-vitro O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1cc(F)cc(F)c1 12633630 HDMXGFCBVCWTQB-UHFFFAOYSA-N 479.549 3.618 0 40 JHAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(Cl)cc1 12709946 QPVKKIYMFDOGHP-UHFFFAOYSA-N 470.957 3.939 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCn2nc(C)cc2C)c1 12876978 JYYOKWBIENOQAB-UHFFFAOYSA-N 456.568 3.753 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13023557 RKZFEPKVFVJCIT-RUZDIDTESA-N 486.576 3.914 0 40 JHAB CCOC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2Cl)sc(C(=O)N(C)C)c1C 13040150 SSCGTDYDTOGKDU-CYBMUJFWSA-N 451.976 3.878 0 40 JHAB O=C(OCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCCC2)c1 13101017 YRVJBRIBLGMDPY-UHFFFAOYSA-N 451.928 3.643 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13497093 OEQUQHPEZNJDAN-XMMPIXPASA-N 451.546 3.999 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13505638 XEDDAIHPNYQSTQ-HSZRJFAPSA-N 486.638 3.754 0 40 JHAB COCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cs/c1=N\c1ccccc1 13768360 DLCSJRWAMAHLLD-BFUYEIMKSA-N 487.647 3.893 0 40 JHAB COc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(OC)cc3)cc(N3C(=O)CCC3=O)c2)cc1 13955021 ANMNWCLMZMSJEQ-UHFFFAOYSA-N 473.485 3.862 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c1 15781322 QUUBUUZBVBYRMT-UHFFFAOYSA-N 488.587 3.646 0 40 JHAB COc1cc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)c(OC)cc1Cl 16194754 BGNRDUCNRANEOR-YKUCYRFJSA-N 489.911 3.993 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccc(F)cc1 17170160 UNSVILNYVAUWBX-UHFFFAOYSA-N 452.554 3.830 0 40 JHAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 18055067 PKADANAAXXZXPE-DHIUTWEWSA-N 472.520 3.636 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 18244861 MKFQZZUNITVXOB-ONGXBYRLSA-N 466.921 3.978 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1 20017447 LFMIYFUWSKRLKM-NSHDSACASA-N 462.877 3.805 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1CCCN1CCOCC1 20219620 QKZPYXKFGNXOEG-NRFANRHFSA-N 483.362 3.823 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 20460703 DFFGGDDUWUVWOW-IBGZPJMESA-N 478.998 3.740 0 40 JHAB O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cccc(C(F)(F)F)c1 20554851 IWSJJQKNKDKBGJ-UHFFFAOYSA-N 464.469 3.800 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(Cl)cc1 20637100 DGQYPFBQLFCCDA-VQTJNVASSA-N 475.376 3.522 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 21094636 JLUYHXHEXLUKPV-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)cc1 21548595 VHMOCVHHLNSZQN-AHWVRZQESA-N 496.567 3.926 0 40 JHAB O=C(CN1CCN(CC(=O)N(C2=CCCCC2)C2CC2)CC1)Nc1ccc(OC(F)(F)F)cc1 22913880 HTAMAJSJEBUUON-UHFFFAOYSA-N 480.531 3.590 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)cc2)N2CCN(C3CCCCC3)CC2)cc1 22929515 HYPBGBFPDWGCDC-AREMUKBSSA-N 476.625 3.778 0 40 JHAB Cc1nc(SCC(=O)NCc2ccccc2CN2CCOCC2)c2c(C)c(C)sc2n1 23936624 JCOKNLQVTSUASO-UHFFFAOYSA-N 456.637 3.857 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)C1=O 24025050 SYTDCHZRRPHWQA-JOCHJYFZSA-N 467.576 3.626 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 24606324 WBRNMRDKELKSCL-UHFFFAOYSA-N 459.058 3.852 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1 24696652 QSTREVLREPVPDK-KDURUIRLSA-N 482.606 3.767 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(NCC(=O)Nc3ccc(F)c(F)c3F)c2c1C 25778297 LZUMEZWZTZYUEU-UHFFFAOYSA-N 465.501 3.608 0 40 JHAB C[C@H]1Oc2ccccc2C=C1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O 28628019 UWKHQRIMPGZTBX-OTWJJXBCSA-N 452.333 3.944 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](O)c3ccc(F)c(F)c3)c2)cc1 31297010 NAUKLOTXROBJGZ-JOCHJYFZSA-N 476.501 3.628 0 40 JHAB CSCC[C@@H](NC(N)=O)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(C)c(C)c1 32820357 PGCVEWKLFGIIQZ-JOCHJYFZSA-N 465.623 3.905 0 40 JHAB C[C@]1(OC(=O)c2ccccc2)C(=O)O[C@@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 34353045 KOELERLPRQKGLG-OREGWCPLSA-N 474.465 3.610 0 40 JHAB CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)CCc2ccccc2)c1 35378710 OSMQATKNVAVYAT-UHFFFAOYSA-N 495.557 3.540 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(Cl)cccc23)c1 36579858 BZOVMZCCFAAVFI-BSGVFPLJSA-N 475.998 3.875 0 40 JHAB biogenic COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399421 FTWLJRJXGOJFIA-CYBMUJFWSA-N 474.304 3.893 0 40 JHAB O=C(NCCN1CCN(c2nc3ccccc3s2)CC1)c1ccc(Br)s1 56949756 QOJKGYDUTPGMIR-UHFFFAOYSA-N 451.415 3.672 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)Nc1ccc(F)cc1F 57486417 ONLJGRPFYIUORB-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB CN(C(=O)Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)c1ccccc1 67289270 NJUZQZBLVNXLBZ-UHFFFAOYSA-N 465.307 3.991 0 40 JHAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@H]43)n2)cc1OC 101261194 DBSAAIVQVSYOJV-VXKWHMMOSA-N 490.520 3.761 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCC[C@H]1C(=O)Nc2ccccc21)OCc1ccccc1 103593260 BWHSLXSRJLGTOF-VWNXMTODSA-N 457.530 3.766 0 40 JHAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222541105 KUGFSLJMQXSYQX-GOSISDBHSA-N 487.025 3.907 0 40 JHAB C[C@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222720211 ZCNHYCARTNFLHK-HNNXBMFYSA-N 452.960 3.535 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223078734 UXGPDWYGCCBWKE-INIZCTEOSA-N 475.383 3.706 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-c1nccs1 223172110 HVGUCQPUNGIITK-FGZHOGPDSA-N 482.679 3.640 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(OC)cc1 223408415 VFXMFMOJSWXPNL-RUZDIDTESA-N 464.537 3.989 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223800871 IQNKPIGYILCRFP-GOSISDBHSA-N 494.057 3.612 0 40 JHAB COc1cc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc(OC)c1OC 223986309 IELLBHDCQRLRLA-ZHZULCJRSA-N 450.491 3.701 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224254485 QXSZNAZBAQWXPX-DEOSSOPVSA-N 485.650 3.627 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccccc1F)S(C)(=O)=O 224529785 NHHJOTCTAUSDCR-QFIPXVFZSA-N 461.603 3.673 0 40 JHAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224827543 WZMNYGCUTOUJKU-UHFFFAOYSA-N 496.585 3.873 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)ccc21 225096420 DFRNPSZWQPIEAZ-UHFFFAOYSA-N 459.593 3.818 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCCCN3CCCC3)ccc2n1Cc1ccc(Cl)cc1 225788986 RYPINCPCIAHHSI-UHFFFAOYSA-N 466.028 3.529 0 40 JHAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1 225917257 CDCHHVCVFJJRBA-UHFFFAOYSA-N 464.595 3.660 0 40 JHAB Cc1ccc(OCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1 256028047 QHDGQVUNQLRUOI-ISKFKSNPSA-N 459.498 3.640 0 40 JHAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)c2cc(C)nc(N3CCCCC3)n2)c1 257224997 FEKHWIBZVIICQI-JOCHJYFZSA-N 473.581 3.800 0 40 JHAB CN(C)c1ncc(-c2ccccc2F)c([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1 257275221 NOKOKIUGYCMAAE-LJQANCHMSA-N 471.540 3.949 0 40 JHAB Cc1nn(C)cc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257300817 RVUPRIDZUYHMGM-OFVILXPXSA-N 478.568 3.826 0 40 JHAB COc1ccc(C)c(NC(=O)CN2[C@@H](Cc3ccccc3F)C[C@H]3NC(=O)CCCC[C@@H]32)c1 257322988 WIHUYIGBANREFP-IEXUWNMDSA-N 453.558 3.826 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260798334 RYKIOURNFIERHP-KUHUBIRLSA-N 485.002 3.788 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 260804163 RBPCVMQRKKTJAE-LJQANCHMSA-N 491.629 3.541 0 40 JHAB Cc1cccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 260846781 ZGLYTVCHUZMYBZ-OAHLLOKOSA-N 462.622 3.932 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)cc1OC 408553849 QTKDTZDKIALCPR-CQSZACIVSA-N 483.384 3.506 0 40 JHAB CN(Cc1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(C)(=O)=O 408706334 BSEZFMRMGFTQTI-UHFFFAOYSA-N 452.576 3.686 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1 408713775 VRXAVRXEPCWFBD-LBPRGKRZSA-N 489.338 3.775 0 40 JHAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 408714383 PTXSSDADTSZOQO-PMACEKPBSA-N 466.582 3.948 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1cccs1 408770047 SAPRVUDJCPLZFE-FNGUVFISSA-N 468.600 3.647 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408976008 OMGFWFDGWZGTHX-RNHBDSLOSA-N 462.571 3.505 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1O[C@@H](C)C(=O)O 409233900 IKINSUKEQPPAGT-VUQQOUJSSA-N 484.530 3.839 0 40 JHAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1ccnc1C 585274167 WYZYBDXDHJXQRR-NDEPHWFRSA-N 495.620 3.620 0 40 JHAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cc(C)cn1 585279015 BTVSSPPQLOEMBT-MUUNZHRXSA-N 495.620 3.620 0 40 JHAB Cc1ncccc1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585282719 ADSOHJXLCLVWAK-MUUNZHRXSA-N 491.563 3.868 0 40 JHAB COc1cc(CCC(=O)N2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)on1 643581903 BTWWRMGVJIZASS-UHFFFAOYSA-N 454.498 3.784 0 40 JHAB CCOC(=O)c1n[nH]c(-c2cccc(CNC(=O)N[C@@H]3c4cccc(F)c4CC[C@@H]3C)c2)n1 1685174634 OAJDKTMTMZBPBY-XOBRGWDASA-N 451.502 3.910 0 40 JHAB C[C@H](NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2 702152 NMLVBKGEAXGDTR-NSHDSACASA-N 494.802 3.644 0 40 JHAB COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C[C@H]3CCCO3)o2)cc1OC 905674 PSGOLSGZHAOTNC-MRXNPFEDSA-N 480.546 3.935 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(CC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 914220 KJULHHBYLZONIW-JOCHJYFZSA-N 498.601 3.637 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(=O)oc2c1C 2155728 BRFVONMOPIHFGV-UHFFFAOYSA-N 463.530 3.996 0 40 JHAB biogenic CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)[C@H](c3cccs3)N12 2181135 KZZAEOSWPHIXMP-KRWDZBQOSA-N 458.927 3.958 0 40 JHAB CCOC(=O)c1cc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)cc(C(=O)OCC)c1 2629846 PTABRMFBRLJUJV-UHFFFAOYSA-N 464.474 3.692 0 40 JHAB CC(C)Cn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc2c1=O 3416559 OZROKPKKWDZUIP-UHFFFAOYSA-N 450.564 3.909 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6075120 BNUWTFWEHRADHA-NRFANRHFSA-N 496.568 3.819 0 40 JHAB CCOC(=O)c1ccc2c(c1)N(CC)/C(=C\C=c1/sc3nc4ccccc4n3c1=O)N2CC 8653968 GGPMNLIPZWKYHZ-JZTLMNBPSA-N 460.559 3.793 0 40 JHAB CCn1c(SCC(=O)N2CCNC2=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12 8861074 IOKIMWRNWKMBOO-UHFFFAOYSA-N 458.547 3.824 0 40 JHAB c1c2c(cc3sc(N4CCN(c5nc6cc7c(cc6s5)OCCO7)CC4)nc13)OCCO2 9381993 XDWRLMQZCLSTJW-UHFFFAOYSA-N 468.560 3.775 0 40 JHAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 9412894 AKHIRHVKVWNCDK-UHFFFAOYSA-N 494.548 3.539 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 9462547 YZMBDFGYPXVVNN-GOSISDBHSA-N 472.328 3.774 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9514741 QEHMZJZYSWOCDT-DENIHFKCSA-N 488.581 3.751 0 40 JHAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1cccc2ccccc12 9578292 GLNBJBHLPDKEDU-UHFFFAOYSA-N 482.569 3.981 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c2C)no1 9582816 JWKUUXLXYCQYLX-UHFFFAOYSA-N 499.589 3.913 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C(C)C)cc1OC 9647562 RRGHZVXQUUQKGR-MRXNPFEDSA-N 472.596 3.803 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc1 9672262 WMUDPZSUARMSPV-HSZRJFAPSA-N 470.595 3.680 0 40 JHAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 9714904 GPIATCRDWUGVMZ-UHFFFAOYSA-N 478.486 3.561 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc(=O)n(CCCN(CC)CC)c3c2CCC3)cc1 9746076 IVWPVXXMEOLUQN-UHFFFAOYSA-N 458.628 3.593 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)Cc1ccccc1N1CCOCC1 9859979 LHKSKJZMXXUVTP-UHFFFAOYSA-N 457.578 3.927 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccccc2SCC(=O)NCc2ccco2)c(C)c1 9872302 NRGBWQZOHQNJAK-UHFFFAOYSA-N 465.575 3.982 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 9981176 PIQBLAOCSFSKRV-UHFFFAOYSA-N 493.541 3.777 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCc3ccccc3)cc2)cc1OC 10110284 YQCBHEOGKVAFPB-UHFFFAOYSA-N 468.575 3.892 0 40 JHAB CCOCCCNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 10299898 FLXGRIQZMLWCPL-UHFFFAOYSA-N 469.003 3.704 0 40 JHAB O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692262 YVHUUWNKEMDEAE-UHFFFAOYSA-N 455.407 3.894 0 40 JHAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)cc1OC 12437714 PZGICJUMBVEUHG-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 12521265 XSGBBLUIZDNZRK-UHFFFAOYSA-N 480.439 3.891 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2)cc1 12552085 RXKBPSLIBOLZAB-INIZCTEOSA-N 468.531 3.758 0 40 JHAB C[C@@H]1CCc2c(sc3nc([C@@H](C)Nc4ccc(NC(=O)CN5CCOCC5)cc4)[nH]c(=O)c23)C1 12557341 YHPQFRKTSWBXFG-HZPDHXFCSA-N 481.622 3.553 0 40 JHAB CCOc1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1 12754399 ZTMBYMBBCXUVMD-HNNXBMFYSA-N 452.960 3.929 0 40 JHAB COc1cccc(-c2noc(COC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)n2)c1 12786009 QUCJISOGTWRVFL-DHMAKMBKSA-N 465.550 3.996 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)c1 12850303 HVWMZZLAEJMENR-UHFFFAOYSA-N 477.564 3.890 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 12921003 PRPNJXOPBPUNOM-UHFFFAOYSA-N 466.607 3.515 0 40 JHAB CC(C)n1ncc2cc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3F)cnc21 12953519 CXCTXTULQGDEKN-NRFANRHFSA-N 481.553 3.680 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccccc3N3CCCCC3)CC2=O)cc1 13030468 LMMOUUZUSOSUIQ-HXUWFJFHSA-N 498.649 3.699 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(SC)c3)CC2)cc1 13038030 GARRHRGNNOTOCS-SFHVURJKSA-N 461.653 3.867 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 13128104 VTZUWLHVCFENAX-GDLZYMKVSA-N 495.583 3.785 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13150865 AOKHZMYRWIJRNG-NRFANRHFSA-N 468.604 3.768 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1 13501604 VIJOTYMROYBJPT-UHFFFAOYSA-N 450.564 3.828 0 40 JHAB CCCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1 13505565 ADLYDNSPNAOUHV-HSZRJFAPSA-N 464.614 3.987 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13506300 LTXWHUZDWDKATB-QFIPXVFZSA-N 482.631 3.763 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3nnc(CC)s3)CC2=O)cc1 13858099 QJOCAKVUXXTLIX-INIZCTEOSA-N 463.563 3.907 0 40 JHAB O=C([C@H](Sc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)c1ccccc1)N1CCCCC1 14247602 HBODOGFQRBJXDZ-LEWJYISDSA-N 455.628 3.903 0 40 JHAB O=C(CCn1ccc2ccccc21)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14846554 YLEZEGYQMHWIKC-UHFFFAOYSA-N 466.390 3.871 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccccc1 15959322 JIKUHQOEAPZIEI-NLJXWPIHSA-N 496.954 3.989 0 40 JHAB biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl 16033710 KZUDYHWLXJBKJQ-SUWCGCSTSA-N 460.292 3.564 0 40 JHAB CN(CCOc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 16173480 UVUAWMMFZVXTQB-UHFFFAOYSA-N 468.550 3.724 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1Cl 20006019 AMSNUGDGBPKIJR-JOCHJYFZSA-N 472.994 3.597 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 20018479 ZVPRWNCPUJODBW-HNNXBMFYSA-N 466.987 3.635 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N[C@H](C)c1cccc(Br)c1 20021533 LTLNTAWQJXIWEG-MRXNPFEDSA-N 483.428 3.948 0 40 JHAB COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(c5ccccc5OC)CC4)nc3C2)c(OC)c1 20101887 PUUNAOAPHLJQBW-GOSISDBHSA-N 474.561 3.742 0 40 JHAB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(COc4ccc(Cl)cc4)nc3c12 20590363 BEPXOWBBONQEHM-UHFFFAOYSA-N 454.962 3.651 0 40 JHAB COc1cccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)c1 21643965 MLYVJRIMVGOMPR-FQEVSTJZSA-N 450.564 3.749 0 40 JHAB CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)N(Cc3ccccc3)C(C)C)C2=O)cc1OCCC 23290985 QGMCTMWEJFUNSE-UHFFFAOYSA-N 495.576 3.997 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C 27015785 MVPSZECGTFTCFQ-QHCPKHFHSA-N 454.521 3.897 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 32000761 MXMDRBYGCBYOTH-UHFFFAOYSA-N 483.634 3.597 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C 32640041 HEUZTROERBFVEF-CTNGQTDRSA-N 457.621 3.579 0 40 JHAB O=C(CCSc1nc(COc2ccc(Cl)cc2)n[nH]1)Nc1ccc(N2CCOCC2)cc1 32869500 VDWGQTSUZYRNTK-UHFFFAOYSA-N 473.986 3.995 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2Cc2ccco2)cc1 33403997 KTWHHANUNFQNDK-UHFFFAOYSA-N 476.514 3.901 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1 33740101 AWYIXYJMSZYLIS-UHFFFAOYSA-N 467.385 3.806 0 40 JHAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2 40390343 HVKFFHBLZSOQFE-JQWIXIFHSA-N 450.326 3.520 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 44875469 HHEFCAREKWSOQM-UHFFFAOYSA-N 457.640 3.844 0 40 JHAB CCn1cc(C(=O)CSc2nnc(CC(=O)Nc3ccccc3OC)n2C)c2ccccc21 57291691 HHJQZKPYFBYBFC-UHFFFAOYSA-N 463.563 3.955 0 40 JHAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 57316584 YMMSHRNYHFDZBJ-UHFFFAOYSA-N 468.623 3.825 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)c1 67207144 HYAZSPOYTFOAJF-UHFFFAOYSA-N 485.949 3.582 0 40 JHAB COc1cc(NC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)cc(OC)c1OC 67320079 CLIVMFAJTWVRLM-UHFFFAOYSA-N 474.583 3.549 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1)OCc1ccccc1 72272887 KRDWMTVDKBJZSD-VWLOTQADSA-N 487.556 3.635 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(=O)OC(C)C)CC[C@H](C)C3)C2=O 72314828 XUMQYEBNWVNIJJ-RMJFEQTRSA-N 475.611 3.877 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 89355830 RXCFMZPVIUIHBH-UHFFFAOYSA-N 487.560 3.982 0 40 JHAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1OCCOC)C(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102342022 RGRNEBYJFMPSKT-WADIDORASA-N 498.542 3.849 0 40 JHAB CCOC(=O)[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218238168 BOWLFEHJDBTTOD-LNLFQRSKSA-N 472.788 3.550 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222723328 NQLKMKVIHXOICU-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223007091 XXRIISBAFXBNBY-XMMPIXPASA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223036897 OSRIVMMVPGYIHI-LJQANCHMSA-N 494.057 3.603 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(OC)c(C)c1 223543736 IBVOKJBFNSKFFU-KRWDZBQOSA-N 460.581 3.845 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1C 223961019 HENDESKCWFAYIS-FQEVSTJZSA-N 465.015 3.694 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224022192 QUUPYDHGOGAZSI-DEOSSOPVSA-N 493.604 3.795 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 224129980 UGQKEKGUNZTDDA-IBGZPJMESA-N 480.346 3.614 0 40 JHAB O=C(NCCOc1ccccc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 224200202 WWZFDTBLQAAGRL-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(OCc3ccccc3Cl)cc2)cc1 224235691 YAGOXIFDGFSCLR-UHFFFAOYSA-N 488.993 3.978 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224846798 ZQVUXIZJWZQDTL-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 225387577 HDWDESUTQGJCCD-PKTZIBPZSA-N 490.614 3.816 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225581063 WSUMKMGGGAOCJD-IBGZPJMESA-N 491.629 3.657 0 40 JHAB Cc1ccc(CN(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1 225707604 SYVQUNAZMTWKRC-UHFFFAOYSA-N 491.657 3.690 0 40 JHAB COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]2C(=O)c2ccc(F)cc2)cc1 245228703 CSLDQQZKEWBLDE-HDMKZQKVSA-N 473.503 3.552 0 40 JHAB CC(C)(C)c1ccc(CN2CCC3(CC2)CC(=O)NC[C@H]3c2cccc(F)c2)c(OCC(N)=O)c1 257201462 AHUVSVQHBBPUAB-QHCPKHFHSA-N 481.612 3.873 0 40 JHAB CN(CCc1ccccc1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)c(F)c2)[C@@H]1O 257207285 BHCBXDHTEWRUDZ-LUKWVAJMSA-N 462.537 3.913 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](c3nccnc3-c3ncc[nH]3)C2)cn1 257248391 JDLGJGCWXZMJMO-HXUWFJFHSA-N 454.534 3.881 0 40 JHAB COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)C2)cc2ccccc12 257253662 JZTVWLSZQNIBJD-LJQANCHMSA-N 489.576 3.556 0 40 JHAB Cn1nccc1-c1ccc(C(=O)N2CCC3(CC2)CO[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)C3)cc1 257328045 XDWFUYYFLBWKRX-PPJWLVRDSA-N 467.610 3.807 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260887659 COZXTIIBHCHKIT-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)cc1C 408584246 NKWNQDNUICYJPD-FQEVSTJZSA-N 458.624 3.932 0 40 JHAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408605588 JONXXMUKGURJNG-UHFFFAOYSA-N 467.378 3.592 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2cc(Cl)ccc2OC)c1 408647717 VEUMBHGLXKVVHE-UHFFFAOYSA-N 464.902 3.657 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1C 408666468 PSGOJRUQTXLRPO-YSZBQJHXSA-N 460.530 3.942 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408672753 ZVTQOZIVXSVERE-WWLNLUSPSA-N 466.921 3.979 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OCC 408693880 ALFQRQXQRRGGDX-UHFFFAOYSA-N 483.593 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)C2CCCCC2)cc1OC 409085666 COTGYZHZMFLPOT-UHFFFAOYSA-N 489.594 3.624 0 40 JHAB O=C(O[C@H]1C(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409304413 KBJJHGKIRFLPMU-WOJBJXKFSA-N 494.297 3.774 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c1 409309495 IEEQPKLQWGGVGS-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 409393819 YHWJYSDDAJASNI-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCc1ccccc1 409393916 ZDINPLSWDLIAAY-UHFFFAOYSA-N 450.560 3.566 0 40 JHAB COc1ccc([C@@H](CNC(=O)N2CCCCC[C@@H]2c2ccncc2)N2CCOCC2)cc1OC 515292389 NEGQOQDWQCNZOS-DHIUTWEWSA-N 468.598 3.799 0 40 JHAB COc1ccccc1CNC(=O)CN1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1 585273711 QMMCMCVDULLQEB-HSZRJFAPSA-N 467.393 3.914 0 40 JHAB CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)N(Cc2ccc(S(C)(=O)=O)cc2)CC[C@@]1(C)O 604383310 UVGZDLHJMPYLFQ-WPFOTENUSA-N 478.680 3.771 0 40 JHAB biogenic,in-vitro Cc1nc(NC(=O)Cc2csc(S[C@@H](C)C(N)=O)n2)sc1Cc1cccc(F)c1 1125189408 FTPPXVADRKKIRD-NSHDSACASA-N 450.586 3.785 0 40 JHAB Cn1ccc2cc(C(=O)N3CCO[C@@]4(C3)C(=O)N(Cc3cccnc3)C[C@H]4c3ccccc3)ccc21 2055731805 YWTBQCWDJSLZBO-ABYGYWHVSA-N 480.568 3.611 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)c1 1376210 NBOHPUOONLEKHS-AREMUKBSSA-N 480.528 3.819 0 40 JHAB COCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCC(C)C)c(OC)c1 2254334 CMKYKSKPWINEJE-FOIQADDNSA-N 462.568 3.568 0 40 JHAB CCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n(CCC)c2ccccc2c1=O 2258797 BVYARVPJUIYWGK-UHFFFAOYSA-N 460.534 3.944 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(Cc4ccccc4)c3Cl)CC2)cc1C 3417953 KJHYLBAFSCMKRE-UHFFFAOYSA-N 487.025 3.657 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1nnc(-c2ccccc2)o1 3524470 MVNPSLMLNHDUKZ-UHFFFAOYSA-N 469.453 3.898 0 40 JHAB CCCCCOc1ccc(-c2nc3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1 3650916 QMQOBCCQVVCRLA-QNGOZBTKSA-N 481.574 3.961 0 40 JHAB COc1ccccc1NC(=O)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@H]1CCCO1 8582644 DXLNRQSUOOCELN-GOSISDBHSA-N 467.522 3.767 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccnc2)cc1 8591877 LSOVMRKIDQBVCU-JOCHJYFZSA-N 490.491 3.764 0 40 JHAB Cc1occc1-c1nnc(SCCN2C(=O)c3ccccc3S2(=O)=O)n1-c1ccccc1 8861102 LNKXECWXFORGKD-UHFFFAOYSA-N 466.544 3.773 0 40 JHAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)cc1 8923657 PIDYIHBMJVRBEG-AWEZNQCLSA-N 492.981 3.803 0 40 JHAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1 8970029 BSYCEVSXEHOXRM-CQSZACIVSA-N 453.905 3.525 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1)OCC3(C)C 8971594 FWOYAZTWHHJFHQ-QFIPXVFZSA-N 465.937 3.919 0 40 JHAB Cc1ccn2c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c(-c3cccs3)nc2c1 9056686 DRGFFGLFATUSRQ-UHFFFAOYSA-N 482.587 3.644 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(Cc2ccccc2)CC1 9062827 HJTSAGRBEQIEHL-UHFFFAOYSA-N 456.593 3.795 0 40 JHAB Cc1ccc(Cn2c(=O)c3c(nc4n(-c5ccc(Br)cc5)c(C)cn34)n(C)c2=O)cc1 9149645 MFNGRKUCMNRPQP-UHFFFAOYSA-N 478.350 3.566 0 40 JHAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(c3ccc(F)cc3)CC1)c1ccccc12 9152468 OHGPRQGZTNCXFR-UHFFFAOYSA-N 488.548 3.576 0 40 JHAB CC[C@@H](c1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)n1Cc1ccccc1)N(C)C 9217491 IJHJJJDDWGOUBJ-NRFANRHFSA-N 473.668 3.882 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 9244521 PHNNRGHGOBXKQH-QFIPXVFZSA-N 497.617 3.676 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)cc2C)n1C 9302512 MZRRLNSCYHKIMY-UHFFFAOYSA-N 453.568 3.661 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)cc2)c1 9315634 QYHXAXPCDDECGX-QHCPKHFHSA-N 459.546 3.717 0 40 JHAB Cc1c(NC2=NN=C(c3ccc(N4CCCC4=O)cc3)CS2)c(=O)n(-c2ccccc2)n1C 9417036 BXIPOEZRKQZLDJ-UHFFFAOYSA-N 460.563 3.530 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)ccc1Cl 9438542 SJPYKTNUXLFEDJ-RMKNXTFCSA-N 490.887 3.804 0 40 JHAB Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9494241 WVPDEJMWEWKPML-UHFFFAOYSA-N 484.478 3.955 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCCO3)S(=O)(=O)c2ccccc2F)cc1 9579367 CRCSXAYCKLDXDO-UHFFFAOYSA-N 486.521 3.830 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCc2ccccc2C1 9689705 ROOPVYVZUBSLEQ-UHFFFAOYSA-N 464.543 3.847 0 40 JHAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cc(Cl)ccc2Sc2ccccc2)n(C)c1=O 9715332 TUXVDFPCWQQXGL-UHFFFAOYSA-N 483.981 3.657 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)CC1 9885216 AMRRQFOLKUOBJS-RMKNXTFCSA-N 458.518 3.551 0 40 JHAB CC1(C)O[C@@H]2[C@H](O[C@@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O)O1 10001066 GVKXHENFQCEZRB-PUHDZGQXSA-N 462.542 3.593 0 40 JHAB COc1ccc(CN2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1OC 12469470 SHIILWWXFPKMML-RMKNXTFCSA-N 463.622 3.773 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Cc2ccccc2)C1=O 12599329 NCIZGCVWYHBQNL-MHZLTWQESA-N 457.530 3.778 0 40 JHAB COC(=O)CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3 12769711 CVSLIMUJGLNKQF-UHFFFAOYSA-N 485.631 3.878 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12975882 BGPYOSKNTZOPMX-HUUCEWRRSA-N 491.437 3.727 0 40 JHAB Cc1c(NC(=O)c2cccc(S(C)(=O)=O)c2)cccc1C(=O)N1CCc2sccc2C1 13000549 FMATZSABTRXGMF-UHFFFAOYSA-N 454.573 3.911 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13031827 MFALZJTVPFORQX-SANMLTNESA-N 486.620 3.887 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13128415 AXFRSKSXALDWJF-LZMFZKJZSA-N 494.569 3.906 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccc(F)cc1 13395828 QQXRUXUGJQGXJZ-UBFVSLLYSA-N 476.504 3.885 0 40 JHAB COc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3Cc3ccc(F)cc3)CC2)c1 13504767 CBJGJCFVSBWLAS-VWLOTQADSA-N 476.531 3.920 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 13688613 ZYVKDPLWZZZGKK-UHFFFAOYSA-N 461.436 3.972 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccccc1 13847339 XSEQCDJLLFBYDM-MRXNPFEDSA-N 487.528 3.861 0 40 JHAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 14111415 HHOUUGNJIQHDHQ-QHCPKHFHSA-N 459.449 3.677 0 40 JHAB O=C(CS[C@@H]1CCS(=O)(=O)C1)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 14228265 KCCXMLJOXOHCJU-SECBINFHSA-N 484.477 3.996 0 40 JHAB O=C(C[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 14255106 IQHCEBSYRKTGEN-HXUWFJFHSA-N 472.950 3.795 0 40 JHAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 14271614 HBIZKNZHVCWIBX-UHFFFAOYSA-N 458.587 3.705 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 14302639 YDIRYRSOQCKPSG-GOSISDBHSA-N 454.548 3.777 0 40 JHAB Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3cccc(OC(F)(F)F)c3)n2)cc1 15674590 DRGHEQMRTWRDQF-APWZRJJASA-N 497.495 3.558 0 40 JHAB biogenic,in-vitro CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CCNC(=O)CCC(=O)c2cccs2)cc1 16047216 AQUMASNMXHHUEJ-UHFFFAOYSA-N 472.563 3.628 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1 19973104 UGQBNGRSDVBKTF-AREMUKBSSA-N 495.587 3.656 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009865 SMFQUEAFSXFQRK-HXUWFJFHSA-N 488.993 3.563 0 40 JHAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1 20079695 CLRPWWULVPTYTQ-SANMLTNESA-N 499.619 3.864 0 40 JHAB CC(C)c1ccc(NC(=N)NC2=N[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2)cc1 20799169 SZGFMRNQLHFGHR-KRWDZBQOSA-N 460.460 3.648 0 40 JHAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@H]1CC(=O)N(Cc2ccco2)C1 21123750 PTRVDMOWHFIHNI-QFIPXVFZSA-N 454.530 3.856 0 40 JHAB Cc1cc(C(=O)COC(=O)CSc2nc3ccccc3s2)c(C)n1[C@H]1CCS(=O)(=O)C1 21373974 JKVSEFCJJHLWRA-HNNXBMFYSA-N 478.617 3.592 0 40 JHAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@@H]43)n2)cc1OC 23125908 DBSAAIVQVSYOJV-FGZHOGPDSA-N 490.520 3.761 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)CC1 24611622 VDEVUPFLJYNBAI-UHFFFAOYSA-N 471.623 3.704 0 40 JHAB O=C(Cn1ncc2ccccc2c1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 28488124 IJDFKAQBKIJKFA-UHFFFAOYSA-N 453.477 3.705 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)N2CCOCC2)cc1 32820471 DSZVUVDRJGUKJA-SXOMAYOGSA-N 486.568 3.953 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(C[C@@H](O)COCc3ccc4c(c3)OCO4)c(=O)c12 32854273 AJGNLBMWCXFNID-GOSISDBHSA-N 450.516 3.740 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H]4CCCN4c4ccccc43)CC2)c(C)c1 32915537 AYGNPOKBDVFYRR-OAQYLSRUSA-N 453.608 3.720 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccccc2)c1 33509313 HHQIVPFCXGGBME-UHFFFAOYSA-N 476.501 3.812 0 40 JHAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)n(N)c1=O 34690085 NKIVUWKQNOZUAF-ROQZPYQZSA-N 498.659 3.699 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)cc1 34761326 UQMYJLKCWYPVDP-UHFFFAOYSA-N 486.597 3.994 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)O 35021136 CEGPCBDIHQTBLL-LSCVHKIXSA-N 490.921 3.795 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)o2)cc1C 35268987 IYPMYQTXMVIOIM-UHFFFAOYSA-N 464.541 3.813 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccccc2F)CC1 39767520 PYXMINLPKSHJKF-UHFFFAOYSA-N 459.587 3.851 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cs1 40012684 BMLJQPJKHAGICC-CSKARUKUSA-N 485.569 3.904 0 40 JHAB COc1ccc([C@H]2[C@@H](C(=O)N=c3[nH]c4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1OC 40267954 USXLREMUOPJWKE-GOTSBHOMSA-N 456.502 3.551 0 40 JHAB O=C(CN[C@H](CN1CCOCC1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1 49600807 WSMRWWIUQMLPED-MUUNZHRXSA-N 457.618 3.988 0 40 JHAB COc1ccccc1-c1ccc(=O)n(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 56901025 BGOGVDZJWGAFAQ-UHFFFAOYSA-N 494.595 3.853 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CCc3ccccc3)c2=O)c1C 67218439 OYPSGTXEWBGLID-SFHVURJKSA-N 461.587 3.968 0 40 JHAB CCCC[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 98063922 QPKJMQPFRFOBGM-CTNGQTDRSA-N 498.576 3.918 0 40 JHAB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)N(C)C1=S 101093067 GMWMVSXPXNQHTN-ODLFYWEKSA-N 489.439 3.836 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(-n2ccnc2)cc1 216367359 RDNXIVIWYIJIRL-UHFFFAOYSA-N 452.580 3.675 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCCc2ccccc2)cc1 217486782 FWOMKWQGTIPDKU-UHFFFAOYSA-N 454.548 3.569 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223241972 QFWALNXWCVZHBI-JOCHJYFZSA-N 491.629 3.622 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 223746309 QROVKGLTIFNGAY-UHFFFAOYSA-N 460.556 3.525 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 223891804 MYVZSMMCOZRMDU-MRXNPFEDSA-N 450.988 3.768 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 224129061 DZJUBDKYPNIHKZ-QFIPXVFZSA-N 494.057 3.830 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224155628 GNEYPXPKXSDAAU-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224735726 SKFGYIRTBJHWCP-NRFANRHFSA-N 495.645 3.712 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225025660 CMMXABKTWSVPRE-RTBURBONSA-N 494.057 3.746 0 40 JHAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)s1 225141786 WEJWSYIOTMOPQL-UHFFFAOYSA-N 469.441 3.651 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225591138 KYVVLQQLSUEZKW-LJQANCHMSA-N 499.608 3.541 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3cc[nH]c3n2)CC1 257214839 CNPXDEFFKHUXEB-NRFANRHFSA-N 462.594 3.759 0 40 JHAB O=C1COc2ccccc2C/C=C/CC2(CCN(C(=O)CCOc3cccc(F)c3)CC2)CN1 257268360 MLJKDSSLMVBEBW-ONEGZZNKSA-N 466.553 3.901 0 40 JHAB O=C(O)c1cnc(N2CCN(CCOc3cccc(Cl)c3)CC2)nc1COc1ccc(F)cc1 257342973 ZQUWIVQWPQUCAY-UHFFFAOYSA-N 486.931 3.747 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260896276 DHYCGHWTMZFPCJ-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260896482 NFDCNNQDQXOZPC-RTWAWAEBSA-N 473.639 3.565 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)c3cccc(Cl)c3)c2)CC1 408557382 GVNKZHWSWWXGBT-UHFFFAOYSA-N 494.997 3.955 0 40 JHAB COC(=O)c1c(NC(=O)[C@H](C)N2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCC2 408629613 FCTNLWFWVOQIGR-LBPRGKRZSA-N 456.545 3.713 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)cc3)C(=O)[C@H]21 408656017 FDHWVWLDNDAIDE-DYJHZFTCSA-N 458.514 3.801 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)c(C)c2)CC1=O 408666455 PRUJOZUTDRYEAG-KRWDZBQOSA-N 470.481 3.763 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC 409054322 URYTYBJTRWYHOT-MOSHPQCFSA-N 475.494 3.892 0 40 JHAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=S)n1C 409156164 SPDFVQIRHSGXPU-UHFFFAOYSA-N 478.603 3.952 0 40 JHAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409161647 ODJSRLQDVIPSMY-HYARGMPZSA-N 476.558 3.988 0 40 JHAB COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)N1CCOCC1 409209579 GPIRGYJTIYXRHJ-DEDYPNTBSA-N 488.949 3.827 0 40 JHAB COCCCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 409240181 FTSVIYJQKMXBSJ-XMHGGMMESA-N 456.520 3.786 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cccc2ccccc12 409392198 QANDPMNFNFZTMW-UHFFFAOYSA-N 472.574 3.758 0 40 JHAB C[C@@H](NC(=O)NCc1ccc([C@@]2(C)NC(=O)NC2=O)cc1)c1cccc(NC(=O)c2ccccc2)c1 523601267 CPQBVTDHBMJCSK-XGCWNURASA-N 485.544 3.554 0 40 JHAB CO[C@@H](c1cc([C@H](O)CNC(C)(C)C)ccc1O)c1cc([C@@H](O)CNC(C)(C)C)ccc1O 1570001688 KIHLBFTYTAQOGO-UBRQYEGLSA-N 460.615 3.677 0 40 JHAB O=C1CN2CCN(C(=O)c3ccccc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594593 OCWSLOSJTKEKNK-HXUWFJFHSA-N 463.484 3.789 0 40 JHAB COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 655095 SLUVSUPSBZYESI-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 901921 BOLBJHLJTKLMGX-INIZCTEOSA-N 484.603 3.591 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2c(F)cccc2Cl)cc1 1068970 BOKRQTSSDRPPSP-UHFFFAOYSA-N 489.956 3.716 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 2620977 DJXWSMLAXHYODE-LJQANCHMSA-N 463.531 3.803 0 40 JHAB Cc1nn(Cc2ccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)o2)c(C)c1Br 2742763 VHNREHBHONURQK-UHFFFAOYSA-N 471.355 3.502 0 40 JHAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NCc1ccco1 2967828 CHVAOQYUGZKUFW-FQEVSTJZSA-N 472.526 3.561 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c1 3260669 MVVOWILEERKCRG-QFIPXVFZSA-N 470.522 3.597 0 40 JHAB aggregator CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 3272640 WCLKMXYKYOQBEQ-UHFFFAOYSA-N 465.575 3.991 0 40 JHAB CCOc1ccc(-c2csc(NC(=O)CSC3=NC(=O)CN3C(C)=O)n2)c2ccccc12 3310824 YDCLNHXHJWVQFE-UHFFFAOYSA-N 468.560 3.778 0 40 JHAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(N4CCCC4=O)cc3)s2)cc1 3314545 YOQKOFMJRSCLDT-UHFFFAOYSA-N 468.560 3.996 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 3360705 JJWRXMLRLYNHLF-UHFFFAOYSA-N 459.527 3.962 0 40 JHAB CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2S[C@@H](C)C(N)=O)cc1 3368196 QSKHZLYIXQCQAH-ZDUSSCGKSA-N 477.384 3.973 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1oc2ccccc2c1COC(C)C 3450446 RNMWGRZWECJNTM-UHFFFAOYSA-N 461.492 3.932 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccco3)cc2c1 8582840 XXPPQTQOGOVTBR-UHFFFAOYSA-N 484.560 3.929 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1 8744884 XDJVCYSPOQAQPZ-NRFANRHFSA-N 470.591 3.918 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)NCc3ccc4c(c3)OCO4)c3c4c(c(=O)oc23)CCC4)O1 8791725 BFABJZKERBHUTF-UHFFFAOYSA-N 477.513 3.809 0 40 JHAB biogenic CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2Cl)CC1 8831684 JJKYEPRYVOHRNL-UHFFFAOYSA-N 451.379 3.789 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1ccccc1 8915448 APINEEKRTLUYPC-HWRSIRGGSA-N 472.566 3.615 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc3c(c1)CCC(=O)N3)CC2 8945372 ORVPTDFHGNFPDG-XMMPIXPASA-N 484.599 3.986 0 40 JHAB O=C([C@H]1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2O1)N1CCCCC1 8966061 CCOJTIVIGFGJHY-HXUWFJFHSA-N 472.467 3.862 0 40 JHAB CN(C(=O)[C@H](Sc1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9125990 CUMLCDOBDIWOJG-JOCHJYFZSA-N 472.570 3.664 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C 9316254 WQJMFLIGLRBKCH-NTCAYCPXSA-N 469.607 3.636 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 9323886 VVXQKKINHUACFL-RQZCQDPDSA-N 462.861 3.523 0 40 JHAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9386394 ILIWTSOLNUGUEA-KRWDZBQOSA-N 460.317 3.838 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccccc3N3CCCCC3)CC2=O)cc1OC 9469878 JSXXVISTRFXKOB-HXUWFJFHSA-N 451.567 3.724 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)c1 9507149 GMEPTWVFIZUTRS-UHFFFAOYSA-N 487.651 3.860 0 40 JHAB CCCS(=O)(=O)Nc1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1N1CCCCC1 9539648 SAGBBMGMQGANPT-UHFFFAOYSA-N 467.613 3.638 0 40 JHAB CN(C)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 9548890 ACBACRMWLKSQKF-QHCPKHFHSA-N 495.601 3.681 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2COc3ccccc3O2)c1 9632416 PNUUTUMFDRTPPR-QHCPKHFHSA-N 468.531 3.689 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C 9632728 YLSJVBOYRYNJCE-UHFFFAOYSA-N 478.570 3.846 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9813576 MJPHMIHMWVINGS-QGZVFWFLSA-N 474.633 3.654 0 40 JHAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)NC[C@@H]4COc5ccccc5O4)o3)cc2C1 9882954 MFWNLNKTMMNKKV-DZGCQCFKSA-N 457.577 3.971 0 40 JHAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2c1 9937429 SOVSZSWZVRHKEU-UHFFFAOYSA-N 456.539 3.705 0 40 JHAB 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CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12853534 VJUNARLJWWDGDL-UHFFFAOYSA-N 499.967 3.894 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 12905747 MMQNKDPREMQUAD-HSZRJFAPSA-N 472.607 3.777 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN1CCC[C@H](C(=O)Nc2ccccc2)C1 12979006 WTHRSTGCNDHWMD-INIZCTEOSA-N 477.346 3.889 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN[C@H](C)c2cccc3ccccc23)c(=O)[nH]c1=O 13039456 NKJSJEYZYVZGEO-LJQANCHMSA-N 479.625 3.802 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)c(OC)c1 13083961 GNLLUDHUGVPOOP-HNNXBMFYSA-N 483.521 3.799 0 40 JHAB C[C@H](C(=O)N1CCc2ccccc2C1)N1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 13113490 UMCIFSVXEUQCDA-PIIWDFAUSA-N 453.542 3.650 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCC(=O)Nc1cccc(C)c1C 13132228 YPEFJFWSBGGOCN-UHFFFAOYSA-N 469.538 3.920 0 40 JHAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13149636 QWJIULPSUCDIMQ-LBPRGKRZSA-N 494.593 3.873 0 40 JHAB 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CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)C1CCCCC1 20483820 JHRMWONHMGSZAG-UHFFFAOYSA-N 462.543 3.583 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)Nc1ccccc1 20574233 LVFPPQWCZRWXAG-XMMPIXPASA-N 465.481 3.883 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231542 ALGKVVRTMPOWHM-UHFFFAOYSA-N 482.602 3.708 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929984 RHAVJSJFQKLTQH-NDEPHWFRSA-N 498.631 3.840 0 40 JHAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1OC 23157128 GQMFTJYCXPQRGV-OAQYLSRUSA-N 483.569 3.873 0 40 JHAB COc1ccc(C)cc1CN1CCN(CN2C(=O)N[C@@](CC(C)C)(c3ccccc3)C2=O)CC1 23257620 YSWCZJHIWWZULN-MHZLTWQESA-N 464.610 3.572 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cccc(S(N)(=O)=O)c2)c(C)c1 25270230 GLQSGUUGPZTFJP-UHFFFAOYSA-N 460.559 3.734 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1 25719147 TUIFSVQKXUOFKL-JOCHJYFZSA-N 481.600 3.872 0 40 JHAB CNC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)sc2c1CCCC2 27016379 FNKCKUDMQUXGTH-NRFANRHFSA-N 451.548 3.939 0 40 JHAB CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCCC1 27104259 AUVTZCCWFFKROC-UHFFFAOYSA-N 454.552 3.616 0 40 JHAB CC(=O)NCc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)s1 32550024 SPUVMLSXCYNYBQ-HXUWFJFHSA-N 453.589 3.976 0 40 JHAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 32845365 SCGKLPPGACDHGS-UHFFFAOYSA-N 453.926 3.659 0 40 JHAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 32854741 DWWFNMLZCRQHBC-UHFFFAOYSA-N 497.960 3.645 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 35851978 HCNPFFXLNXGECI-PRHHBONVSA-N 456.329 3.733 0 40 JHAB O=C(Nc1ccc(F)c(Cl)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 41077595 PHFULPFMXBKNHN-UHFFFAOYSA-N 498.971 3.960 0 40 JHAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 44850242 DYWBVKKLTLESAT-FQEVSTJZSA-N 450.532 3.805 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1NS(C)(=O)=O 62566628 RRFBTKRHKGJNGM-ZDUSSCGKSA-N 480.637 3.542 0 40 JHAB CCN(C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1 62587504 XZWKLCRZQSLBPM-UHFFFAOYSA-N 489.415 3.940 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64985985 WUQKXAFFDBPEDY-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB C[C@H](CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1)OC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1 69899123 WUCCWUOXJPJQOP-JYFZDFQZSA-N 468.544 3.948 0 40 JHAB COc1ccc(NC(=O)/C=C/c2cccc(OC)c2OC)cc1S(=O)(=O)N1CCCCC1 89471463 ALYVKDHLGABTJA-JLHYYAGUSA-N 460.552 3.539 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1 96371233 ROZHJQGHBXNRBL-INIZCTEOSA-N 453.891 3.596 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(OC(C)C)cc4)no3)C2=O)cc1Cl 101262660 OJFVKAPYLRBJQG-UXHICEINSA-N 480.912 3.979 0 40 JHAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102020877 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CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(OC)c(C)c1 224557555 DQLFUOCVGJFHTD-FQEVSTJZSA-N 466.987 3.559 0 40 JHAB Cc1ccc(NC(=O)CCc2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCN(C)CC1 225362465 GYLYMYXXQXTNEB-UHFFFAOYSA-N 470.422 3.809 0 40 JHAB COc1cccc(N(C)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 226027727 NZABDWYWFUCFKN-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 226077933 DSFIMUCUBJTIKB-QGZVFWFLSA-N 491.009 3.974 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N[C@@H](C(=O)O)C(C)C 256028202 YJEIAORYPLLPBE-ORAYPTAESA-N 458.536 3.780 0 40 JHAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)CCc2ccccc2F)C1)N1CCOCC1 257202107 AKLZYRHVVKLGOM-MHZLTWQESA-N 486.559 3.834 0 40 JHAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)CCCC2=O)n1 257227380 FPAAPDKXGKKQKR-SFHVURJKSA-N 489.498 3.727 0 40 JHAB Cc1ccc(CN(CC(=O)O)C(=O)c2cnc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2C)cc1 257244751 IMPYESXPAOMLOF-UHFFFAOYSA-N 482.581 3.935 0 40 JHAB CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@H](Cc2cccc3cccnc23)C1 257318140 VMQLPHMRYRLDGQ-JOCHJYFZSA-N 467.573 3.643 0 40 JHAB Cc1nccn1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257324279 WNZAOQOYRPNBFY-ZCYQVOJMSA-N 460.578 3.536 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260713580 DMVKVHJDXAXQDW-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1C[C@H]1CCCO1 260922585 QCVWROIBRBTJPB-NLSFWIRASA-N 462.575 3.810 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260987301 PHSWXTHUNFXORK-GOSISDBHSA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1NC(=O)c1ccc(C)cc1 408556133 CINJEKZGLPUGKO-UHFFFAOYSA-N 495.601 3.775 0 40 JHAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408560813 QFRXZJXSSDZURC-UHFFFAOYSA-N 461.367 3.716 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 408638117 BGZKGPSKPYCTPL-BBVKZKKFSA-N 472.541 3.964 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)O 409014864 QCDDCDXZLYQVBU-HIPMGEKLSA-N 490.921 3.876 0 40 JHAB NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 409025521 WMCINZPGYSBGMP-UHFFFAOYSA-N 478.357 3.926 0 40 JHAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 409026548 RWGKJYZFSXGOMB-UHFFFAOYSA-N 457.939 3.657 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccccc1 409028970 VUQRZEZAAIMVNE-UHFFFAOYSA-N 457.939 3.581 0 40 JHAB CCC(=O)N1CCC[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 585287802 SDWDAUMVEOHDRT-DEOSSOPVSA-N 451.007 3.728 0 40 JHAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)COc4ccccc4Cl)CC3)CO2)O1 643550518 JIJPINXSXJZVGW-SXWKCWPCSA-N 451.991 3.825 0 40 JHAB O=C1CN2CCN(C(=O)Nc3ccc(F)cc3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594806 YNILCQMWWQPOLT-LJQANCHMSA-N 479.487 3.576 0 40 JHAB CC(C)(C)OC(=O)CN1C(=O)[C@@H](Sc2nc(-c3ccncc3)n[nH]2)CCc2ccccc21 684946 FENQNBGZKRSJNS-SFHVURJKSA-N 451.552 3.649 0 40 JHAB CCC(C)(C)NC(=O)CSc1nnc2n(CC(=O)N3[C@H](C)CCC[C@H]3C)c3ccccc3n12 1325916 XPCHHXZPYDNQQW-IAGOWNOFSA-N 470.643 3.870 0 40 JHAB COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)c1 1339242 QZTPFCFRSXRQOW-AREMUKBSSA-N 499.527 3.712 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1ccc2c(c1)OCCO2 2459481 VGIPLHUKODIGGE-UHFFFAOYSA-N 471.535 3.522 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)sc2c1CCC2 2775899 MDAJAIKACYSZTD-UHFFFAOYSA-N 467.576 3.974 0 40 JHAB Cc1nn(C)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCCCC4)c1Br 2777936 CIHLWUDZJWPQDB-UHFFFAOYSA-N 464.389 3.614 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)sc2c1CCCC2 2888471 BMHXMSRQOZRJRQ-UHFFFAOYSA-N 498.557 3.604 0 40 JHAB O=C(CN(CC(=O)Nc1ccc(F)cc1)C[C@@H]1COc2ccccc2O1)Nc1ccc(F)cc1 3302508 QPJUFLXAOXCKPR-OAQYLSRUSA-N 467.472 3.684 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccccc1)OCO3 6446284 PDWUGFMBYPCIGQ-UHFFFAOYSA-N 458.543 3.729 0 40 JHAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)Nc1ccc(F)c(F)c1F 8721243 BYMDAQOLHGCUKC-LBPRGKRZSA-N 459.515 3.793 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)c1 8815753 UNJZBNPKRDWKJD-HYARGMPZSA-N 485.496 3.804 0 40 JHAB Cc1cc(-c2csc(CN(C)CC(=O)NC(C)C)n2)c(C)n1Cc1ccc2c(c1)OCO2 8943833 SJSWRTCAPNQLSA-UHFFFAOYSA-N 454.596 3.962 0 40 JHAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 9086698 NYDMWHKRQOPBRC-UHFFFAOYSA-N 485.484 3.923 0 40 JHAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(-c2ccccc2)cc1 9154451 NDSFWXCRJYOBEK-AOMKIAJQSA-N 459.951 3.778 0 40 JHAB Cc1ccccc1-n1cnnc1SCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 9155179 TUCMDTOOKLDNOL-UHFFFAOYSA-N 461.547 3.854 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 9206862 TWCPADRDHCEGQH-CQSZACIVSA-N 454.552 3.573 0 40 JHAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9218183 LBUSDBOYODASIR-NRFANRHFSA-N 468.531 3.507 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)NC(=O)N[C@@H]1C 9285576 OMHNTCBOMMBLKD-CQSZACIVSA-N 498.996 3.902 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)sc1C 9328990 UNDLLXMJNIZDCC-UHFFFAOYSA-N 465.004 3.844 0 40 JHAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c5c(cccc35)CC4)cc2)CC1 9404816 ZWJLUPQYAPMIKZ-UHFFFAOYSA-N 493.585 3.654 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)NCc1ccc2c(c1)OCO2 9517721 IEMLRWDAAWSLLA-UHFFFAOYSA-N 453.911 3.606 0 40 JHAB COc1ccc(NC(=O)COc2ccc(C3CCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 9614230 SXJBENCJUNZREX-UHFFFAOYSA-N 488.606 3.781 0 40 JHAB Cc1ccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)s2)cc1 9631651 VPNSHIOWTHQPFM-IBGZPJMESA-N 488.660 3.898 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1Cl 9635041 JQASJULEJAUIDU-UHFFFAOYSA-N 451.262 3.672 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCN(c2ccccn2)CC1 9783847 QVCJSAHYFPOXTE-UHFFFAOYSA-N 462.604 3.832 0 40 JHAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 10369280 DTEXGUPGZFCNJS-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCN(c4cnccn4)CC3)c3ccccc3n2)cc1OC 11086726 MDTSUTXTRGUJBD-UHFFFAOYSA-N 455.518 3.671 0 40 JHAB COCCn1c(SCC(=O)c2ccc(F)cc2)nc2cc(C(=O)NCC(C)C)ccc2c1=O 12414958 WWBVXRHNORXWKW-UHFFFAOYSA-N 471.554 3.543 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)N(C)C 12605199 HNZFUCSQFNYYKY-HSZRJFAPSA-N 467.591 3.837 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(Cl)cc(Cl)c1 12609391 ZMWAGLDXNUIHQD-UHFFFAOYSA-N 484.405 3.867 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1cccc(F)c1 12798302 LGSSZBJVNGROPB-VWLOTQADSA-N 481.593 4.000 0 40 JHAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCNC(=O)c1ccccc1 12821153 GSCPYKZQRBHZTC-IBGZPJMESA-N 450.366 3.684 0 40 JHAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12987494 OWMPTFPXLXCQKZ-QHCPKHFHSA-N 455.605 3.850 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)c1 12988612 CCSCOYVXHABLSK-UHFFFAOYSA-N 472.588 3.579 0 40 JHAB CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCc3sccc3[C@H]2c2cccs2)ccc1OC 12991137 NWUCKUBPRBYXDK-IMAOXBOFSA-N 474.629 3.914 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)c1 12999741 JJBZAUIAZXYXQV-UHFFFAOYSA-N 454.573 3.764 0 40 JHAB COC(=O)c1ccc(CN(C)CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)cc1 13016451 ZYTSUOJJRKYSHD-QHCPKHFHSA-N 461.518 3.885 0 40 JHAB O=S(=O)(c1cccc(CN2CCc3sccc3[C@@H]2c2ccccc2)c1)N1CCOCC1 13163876 DCFKYKTYLLJASW-DEOSSOPVSA-N 454.617 3.917 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13495588 VILHCQCFBWBLMY-VXKWHMMOSA-N 462.554 3.749 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 13591983 NWUKDWPMLUHLRC-APSVEGKFSA-N 494.526 3.783 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 13670977 SOWNQAXHXPPWKV-UHFFFAOYSA-N 485.389 3.600 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2cc[n+](Cc3ccccc3)c2)cc1 13685488 CPCONHSCIKZMKC-UHFFFAOYSA-N 456.551 3.866 0 40 JHAB CCn1cc(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)c(=O)c2ccc(C)nc21 14180322 LOQFBRXUMWNUCU-ROUUACIJSA-N 482.606 3.929 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)cc1 15568918 NMQQZGHDQKHHFC-NRFANRHFSA-N 458.580 3.902 0 40 JHAB CCCCN1C(=O)/C(=c2\sc3nc4ccccc4n3c2=O)c2cc(Br)ccc21 16733312 KOWSWIKFDRJADD-ZCXUNETKSA-N 454.349 3.736 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 17051410 RHQCFEFUQPBLLP-GOSISDBHSA-N 464.547 3.598 0 40 JHAB Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc4c(c3)NC(=O)CS4)C2=O)cc1 17061088 OFPPVORVGNVFKM-ZDLGFXPLSA-N 453.545 3.506 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)cc1 17244947 NZVRVVPCUYNWPJ-IYBDPMFKSA-N 470.551 3.664 0 40 JHAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)CC1 18187793 NAUGWYFCIIKCRI-BGYRXZFFSA-N 495.649 3.884 0 40 JHAB O=C(COC(=O)c1cccc(CN2CCCC2=O)c1)Nc1ncc(C(F)(F)F)cc1Cl 18348687 ZCVUOGGBYQWMEY-UHFFFAOYSA-N 455.820 3.672 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19220795 SEEARGJAIZLHPY-VWLOTQADSA-N 485.592 3.555 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1C 19859901 DJDOBLNVVNJFPD-MRXNPFEDSA-N 464.971 3.616 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C)cc1OC 20005252 YZYFDYOWDWWOKV-NRFANRHFSA-N 454.548 3.541 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(Br)c1 20017849 QAZZUZRERUYDSG-AWEZNQCLSA-N 469.376 3.866 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)ccc1Cl 20036996 SUKHUUYPSHPRFV-UHFFFAOYSA-N 478.876 3.940 0 40 JHAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCN(C)CC2)cc1 20057726 MRRNOWBMZDVAJA-HSZRJFAPSA-N 485.426 3.773 0 40 JHAB COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)ccc1OC(F)F 20133542 LDGUPLISEQFWSE-IBGZPJMESA-N 456.453 3.828 0 40 JHAB COCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 20448120 MOQHUSQWKZWLDD-UHFFFAOYSA-N 468.984 3.765 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 21273597 AJXVZBNYIVCOAN-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)c1ccc(C(=O)c2ccccc2)cc1 21282927 JNGLYUCWUJUKCI-IBGZPJMESA-N 458.514 3.835 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)c1 21848828 ATZCAQSDAJZDLM-UHFFFAOYSA-N 494.642 3.775 0 40 JHAB O=C1C[C@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Br)cc1 22941678 NAONEYFLWZUOHD-IBGZPJMESA-N 462.775 3.552 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1 25446541 MYRSNVUZFUZACM-UHFFFAOYSA-N 490.585 3.571 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1C(=O)N1CCOCC1 26117746 GMSWLDWRUJOYPK-UHFFFAOYSA-N 461.392 3.989 0 40 JHAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(N2CCCC2=O)cc1 31405546 DCVMDMWMEXKSLF-SFHVURJKSA-N 463.481 3.952 0 40 JHAB O=S1(=O)C[C@@H]2N=C(SCCOc3ccccc3)N(c3ccc(Br)cc3F)[C@H]2C1 32640614 ZDQNTAUOXUCWHD-WMZOPIPTSA-N 485.400 3.742 0 40 JHAB CCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c(=O)c(=O)n2CC 32672138 XFWYYOCBNJHTBZ-UHFFFAOYSA-N 497.857 3.671 0 40 JHAB CCn1cc(-c2nc(-c3cccc(OC)c3OC)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255989 GVORRFXXFYDCLM-UHFFFAOYSA-N 480.496 3.731 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc2c(=O)n3ccccc3nc2s1 33400826 WLBGANIIYZKKMK-UHFFFAOYSA-N 482.587 3.726 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c1 36397866 WTIWTQODPDYYPT-UHFFFAOYSA-N 496.674 3.568 0 40 JHAB CCCNC(=O)[C@H]1CN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc2O1 37477419 DGDUOAKODZKRJD-PGRDOPGGSA-N 478.618 3.796 0 40 JHAB O=C(CCn1nnc2ccccc2c1=O)OCc1cc(Cl)ccc1OCc1cccnc1 40150475 ODJYDUVCFUGTOI-UHFFFAOYSA-N 450.882 3.552 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)cc1 45970137 CUTFYAUIVJLAEX-UHFFFAOYSA-N 479.543 3.680 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(CO)o4)n3)cn2)cc1 49155217 GFQKZYLHHODXMB-NRFANRHFSA-N 475.505 3.815 0 40 JHAB biogenic,in-vitro COC(=O)C1CCN(C(=O)COC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)CC1 58202722 GOJIDKAKVXFTAQ-UHFFFAOYSA-N 466.465 3.716 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccc(OC)cc3)c(=O)c21 64817230 LBXOPFGXXZMJIK-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1cccc(Br)c1 67205661 CGAWDWTXYLIGBZ-UHFFFAOYSA-N 488.338 3.813 0 40 JHAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O 67695100 RPVLGJIACGQURR-UHFFFAOYSA-N 476.714 3.752 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 72191531 COPWPTXCXATKBJ-LJQANCHMSA-N 485.541 3.510 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)c(C)c1 89614398 LZIDKPMALSRKMK-UHFFFAOYSA-N 494.642 3.775 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1 95232848 OPRYDMUKQBPRFN-SANMLTNESA-N 454.578 3.637 0 40 JHAB C[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)N1CCOCC1 100174930 LYWLWWPRLMOEMM-XCRWMPKNSA-N 459.473 3.730 0 40 JHAB Cc1cccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)n1 102608292 XQXKZOLPDGSRDO-AQTBWJFISA-N 482.525 3.876 0 40 JHAB Oc1nnc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@@H]2c1ccc(Cl)cc1 112000198 PQYFTZVVGJMAFA-MRXNPFEDSA-N 456.691 3.946 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 222481479 QDLVEUMEXQNONI-DEOSSOPVSA-N 487.666 3.655 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222937198 OIYAYHKEYSNCRK-DEOSSOPVSA-N 487.666 3.607 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 223270779 SNAVRCQYTIDNAT-SFHVURJKSA-N 454.548 3.777 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 223644708 BYAYQGXXHZDBJC-SNVBAGLBSA-N 468.548 3.851 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(C)cc2)cc1 223729191 UZDDBVDKIWSVHX-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1 223783092 RGZOQOAPRXGUFF-UHFFFAOYSA-N 487.622 3.579 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224815195 IYMBSNLIIAXKLB-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225265170 ZTDAWMONTQENDQ-QFIPXVFZSA-N 491.629 3.542 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225414774 QDAOXYPUUJOLBK-RTBURBONSA-N 454.567 3.731 0 40 JHAB C[C@@H](COc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225429248 IINPVEGWGIEGLB-NSHDSACASA-N 487.390 3.843 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225726579 ZAMXYHLNISFUJN-DEOSSOPVSA-N 487.666 3.710 0 40 JHAB CCc1ccc(CC)c(CNC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c1 225878086 OCHJUZGJHSUDBB-UHFFFAOYSA-N 469.003 3.564 0 40 JHAB Cc1nc2cc(NC(=O)CN3C[C@@H](c4cc(F)cc(F)c4)[C@@]4(CCCCC(=O)N4)C3)ccc2n1C 257211916 CBBLZZPFKZJIJZ-HFZDXXHNSA-N 481.547 3.627 0 40 JHAB CC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1 257218888 DESJIKSHNSPKMW-RSXGOPAZSA-N 464.516 3.915 0 40 JHAB O=C(O)CN(Cc1ccccc1)C(=O)[C@@H]1OCC(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1 257226474 FKTKZQUYDYHPQL-JWQCQUIFSA-N 478.932 3.927 0 40 JHAB Cc1nc(N)cc([C@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)CCc4ccccc4)CC3)C2)n1 257251830 JSLHHBCAFCXLGY-HHHXNRCGSA-N 463.626 3.509 0 40 JHAB O=C(CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1)Nc1cccc2c1CCCC2 257294618 QUYOHXRSRJCBSC-RXFWQSSRSA-N 453.533 3.920 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)cc1NCc1cccnc1 257342984 ZQWFDNHCOIOXAT-MHZLTWQESA-N 457.578 3.659 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260825491 ZITNZTBZDFOUDV-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C 261045676 ZHAYESJAKJOXEC-GOSISDBHSA-N 494.057 3.601 0 40 JHAB NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408589059 DLURLRLKLNQZOT-LJQANCHMSA-N 492.384 3.621 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408651600 NOFUABDWBQSLBT-PMACEKPBSA-N 452.894 3.540 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5C)C4)cc3)C(=O)[C@H]2C1 408655376 HAWTVUXAHUQAAQ-NYVOZVTQSA-N 458.514 3.799 0 40 JHAB COc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408663350 HXDOHMCMWNEQOB-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(C)ccc4C)c3)C(=O)[C@@H]12 408670629 XKDUQLMSQDBECB-LTLLVOOCSA-N 458.514 3.801 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCCN(c3ccc(Cl)cc3)S(C)(=O)=O)CC2)c1C 408681502 WXTPEJTXUPJHOY-UHFFFAOYSA-N 464.031 3.852 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(O)c(Br)c2)C1=O)Nc1ccc(F)cc1 408873093 RITSATCKBWZSCO-NVNXTCNLSA-N 451.273 3.969 0 40 JHAB COc1ccc2ccccc2c1-c1c2c(nc3c1c(=O)n(C)c(=O)n3C)-c1ccccc1[C@H]2O 408986946 PZQRPJSSJHCRKB-XMMPIXPASA-N 451.482 3.523 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1 409026746 WUWGZWUNDWHGPU-UHFFFAOYSA-N 493.585 3.765 0 40 JHAB O=C(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cnc2nc(O)nc(O)c2c1 506135966 IHXSIPPGUFPRKM-KRWDZBQOSA-N 480.406 3.851 0 40 JHAB COC(=O)C[C@@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1coc2ccccc2c1=O 524729486 VPVNVKIUXCWZDK-OAQYLSRUSA-N 487.508 3.705 0 40 JHAB biogenic Cc1cc(NC(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)n(-c2cccc(C(F)(F)F)c2)n1 642476384 AYNCSBYHCXCWNW-CYBMUJFWSA-N 467.473 3.730 0 40 JHAB CCOc1ccc([C@H](CNC(=O)Cc2nc3ncccn3n2)c2c[nH]c3ccccc23)cc1OC 643127100 SGGGHPQVBPGFFX-IBGZPJMESA-N 470.533 3.504 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3c(C(C)C)noc3C)CCO2)C1=O 643555916 FDSKXMXSCMFNEZ-HHHXNRCGSA-N 483.609 3.972 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccc(F)cc1)CC2 1549166444 DINLWRAOZSCJNJ-QHCPKHFHSA-N 463.553 3.681 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1 1311637 BJLKLVZLIWXZAP-UHFFFAOYSA-N 477.346 3.848 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1376359 KMBQNNCWFYXFLZ-VWLOTQADSA-N 469.501 3.704 0 40 JHAB CCCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc(C(F)(F)F)c1 2623440 AUOHCSOGZNHSOT-UHFFFAOYSA-N 458.458 3.516 0 40 JHAB COc1cccc(Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(OC)c(OC)cc32)c1 2691128 DBDNOBXEGLGOBJ-UHFFFAOYSA-N 465.527 3.908 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3269438 SQNZLFRUQMUERX-UHFFFAOYSA-N 491.491 3.843 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 6193129 FFTMGXMWQILVQI-UHFFFAOYSA-N 474.671 3.896 0 40 JHAB Cc1cccc(Cn2c(=O)n(CC3CCC(C(=O)NC(C)C)CC3)c(=O)c3sccc32)c1 8605852 HVEJXAZCDZKHOO-UHFFFAOYSA-N 453.608 3.912 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)cc1 8882872 PGATYHPIMXMJLH-FUHWJXTLSA-N 483.977 3.562 0 40 JHAB biogenic C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9056394 NIYDCYKIMYLTJG-LJQANCHMSA-N 482.558 3.906 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1c(COc2ccccc2)nc2ccccc21 9126250 DAEFEZVJJTWASW-UHFFFAOYSA-N 478.574 3.813 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccc(F)cc3F)n(Cc3ccc(OC)cc3)c(=O)c2n1 9299879 GCZJAOSSPWXLFO-UHFFFAOYSA-N 485.516 3.679 0 40 JHAB O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc(OC(F)(F)F)cc1 9381027 QPOONJFSIROYOH-UHFFFAOYSA-N 458.443 3.691 0 40 JHAB CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(C3CC3)nc21 9516151 OEUOFZGVDDMWJX-UHFFFAOYSA-N 453.568 3.926 0 40 JHAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9618556 FRDQNLPXZROSGU-SFHVURJKSA-N 451.552 3.506 0 40 JHAB COc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1 9641439 NNBQIMFZJVWRIJ-UHFFFAOYSA-N 492.536 3.852 0 40 JHAB COc1ccc(C(=O)Nc2nc(CC(=O)NCCc3ccc(Cl)cc3)cs2)cc1OC 9659206 GBDSLCPTIAMQII-UHFFFAOYSA-N 459.955 3.967 0 40 JHAB biogenic Cc1cc(I)ccc1NC(=O)COC(=O)COc1ccc2c(c1)CCC2 9664847 LRPZQUVOSHBMFX-UHFFFAOYSA-N 465.287 3.649 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1 9715154 UKXWWSKNDDGRNL-UHFFFAOYSA-N 467.396 3.833 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCCc1ccc2c(c1)OCCO2 9868732 NPQLVKWNULAWAF-UHFFFAOYSA-N 473.558 3.552 0 40 JHAB O=C1C[C@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 9906803 FUHGLBSDBLOMHH-QHCPKHFHSA-N 488.966 3.537 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9950954 AUUPFFRTMWLXDU-UHFFFAOYSA-N 468.557 3.554 0 40 JHAB CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 10128196 DNIALPQMOMJZMM-IOXZRWQCSA-N 474.557 3.833 0 40 JHAB CCOc1cc2c(cc1NC(=O)CSc1nnc(-c3ccccc3OC)n1C)O[C@@H](C)C2 10241992 ZOPDUOKYHXIBGF-AWEZNQCLSA-N 454.552 3.944 0 40 JHAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1 10249684 LCCJKQXWJXIOHC-UHFFFAOYSA-N 465.513 3.889 0 40 JHAB Cc1cccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(Cl)cc2)C(=O)CS3(=O)=O)c1 10273758 MTMHEKJUELRWDY-DEOSSOPVSA-N 466.946 3.810 0 40 JHAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 10276171 LNFAVLZZIXIFNH-MUUNZHRXSA-N 496.523 3.769 0 40 JHAB Cc1ccc(S(=O)(=O)C2(C(=O)OCC(=O)Nc3cccnc3Cl)CCCC2)cc1C 10938934 MTFFZYOHORCREX-UHFFFAOYSA-N 450.944 3.620 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)ccc21 11172740 ICIONJQACBDJIV-ODXCJYRJSA-N 472.950 3.867 0 40 JHAB COc1cccc(CNC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 11696247 SFXOMZGFYSCAKO-QGZVFWFLSA-N 496.614 3.766 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3cccc(Br)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996919 QZHWEJOQSZFQOC-QGZVFWFLSA-N 490.379 3.933 0 40 JHAB CCc1nc2sc([C@H](c3ccccc3Cl)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341874 YPXRUSDSUAAXNW-SFHVURJKSA-N 471.970 3.853 0 40 JHAB CCc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341877 UTQIZSCVMLXLBV-GOSISDBHSA-N 471.970 3.853 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1F 12414584 MDMBANIFGMGSMC-UHFFFAOYSA-N 481.958 3.743 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 12489323 QKGKWDYMPZTNIO-ZJSXRUAMSA-N 477.586 3.548 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCCCCC1 12528356 PPLKEGWCSWPQNL-UHFFFAOYSA-N 459.587 3.743 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N(C)Cc4ccc5c(c4)OCCO5)c(=O)c23)s1 12568223 FSECXQDRNIKAOO-UHFFFAOYSA-N 467.572 3.925 0 40 JHAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)NCCC(c1ccccc1)c1ccccc1 12785935 JLSGJTZEKAQVDK-UHFFFAOYSA-N 461.587 3.844 0 40 JHAB COc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccc(Cl)cc1Cl 13037795 RQVQJZLQUOGSIV-INIZCTEOSA-N 458.363 3.840 0 40 JHAB CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)c5ccco5)CC4)nc32)cc1 13083133 VODJNSMRQSEPEB-UHFFFAOYSA-N 460.538 3.886 0 40 JHAB Cc1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 13097077 YIMTTWFMPPGHLH-UHFFFAOYSA-N 469.712 3.635 0 40 JHAB COc1ccc(-c2c(C)oc3c(C)c(OCCN4CCC(C(N)=O)CC4)ccc3c2=O)cc1 13624680 LKGQUPMBKMYAKI-UHFFFAOYSA-N 450.535 3.662 0 40 JHAB biogenic CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1cc(Cl)c(Cl)cc1Cl 13632520 CHQJCEAYWPDYIL-UHFFFAOYSA-N 470.850 3.795 0 40 JHAB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)c1 13811135 JREKFDACKUMLND-HWBMXIPRSA-N 490.512 3.772 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 14246472 LGSCCAYRUUQQHC-UHFFFAOYSA-N 464.543 3.777 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N4CCN(C(=O)c5cccs5)CC4)CC3)c2c1C 14247522 LNJMTXMGSCMVBH-UHFFFAOYSA-N 469.636 3.571 0 40 JHAB CC[C@H](OC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1)C(=O)Nc1cc(C)on1 14679767 UEEYAZBTADPULB-FTRWYGJKSA-N 457.527 3.725 0 40 JHAB COc1ccc(-c2cc(CNCC3=NO[C@H](Cc4cc(OC)c5c(c4OC)OCO5)C3)on2)cc1 15081374 JRGLEKCRPGQTFC-LJQANCHMSA-N 481.505 3.573 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1 15771330 MXMDCVAZALFDGG-UHFFFAOYSA-N 454.895 3.722 0 40 JHAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2 15946855 DWFJXVUKGHVOBC-UHFFFAOYSA-N 463.987 3.812 0 40 JHAB Cc1cccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)c1C 15987533 LNBSJNXMGRNSSX-UHFFFAOYSA-N 452.515 3.603 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)cc1 16031440 ALEGXWNTABLZJX-LEAFIULHSA-N 493.563 3.882 0 40 JHAB biogenic Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(OCc4ccccc4)cc3)nnc1n2Cc1ccc(F)cc1 16838090 BLVXDELCZIHVDH-UHFFFAOYSA-N 496.502 3.504 0 40 JHAB CC(C)n1cc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839061 OPJVRQVFQXUFIM-UHFFFAOYSA-N 497.599 3.637 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)cc1C 20014525 GUICYDFVFGYWIW-UHFFFAOYSA-N 470.566 3.693 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 21192591 BUYIAEYUJWVOMU-UHFFFAOYSA-N 468.531 3.609 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cccc(S(C)(=O)=O)c3)c2C)cc1 21278621 RSTCDZLIDNMVJX-UHFFFAOYSA-N 469.559 3.799 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 22517632 NTGVGSQDJYHCQP-UHFFFAOYSA-N 468.575 3.747 0 40 JHAB CCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCC(C(N)=O)CC3)c2c1 22574066 CTDCZQARUIAVSV-UHFFFAOYSA-N 451.592 3.949 0 40 JHAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1 22908020 KFXDNOZGJZGRFE-OAQYLSRUSA-N 453.995 3.934 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 22997463 AVBHQURKFRYAKP-UHFFFAOYSA-N 457.527 3.576 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccc(-c2ccccc2)cc1 23936639 RLUFZSWMGUHWEP-CBZJRKILSA-N 471.513 3.727 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccccc2Cc2ccccc2)NC(=O)N[C@H]1c1ccco1 24014263 SLWRQFDDBOZKNT-QHCPKHFHSA-N 460.486 3.899 0 40 JHAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 24775791 AQRNQJLWXDKKHA-QFIPXVFZSA-N 452.894 3.724 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccccc2C(=O)c2cccs2)N2CCOCC2)cc1 25056714 AGVPOCUFKRRFGC-JOCHJYFZSA-N 450.560 3.791 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c1 25392320 GKPAPIBFEOONPN-UHFFFAOYSA-N 496.950 3.648 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110653 AEYIIRCOAJQDPP-CQSZACIVSA-N 485.389 3.945 0 40 JHAB Cc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OCc5ccccc5)cc4)sc3nc2=O)cc1 26779462 WWWQXFGVTRYZCY-LFVJCYFKSA-N 467.550 3.537 0 40 JHAB COc1ccc(C2=NN(C(=O)CN(C)CC(=O)Nc3cccc(F)c3)[C@H](c3ccco3)C2)cc1 31202325 OFMIGJIZOMSHDH-QFIPXVFZSA-N 464.497 3.676 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4F)c[nH]3)c(C)c2)CC1 32932529 LDTPHNJRFBVDDS-UHFFFAOYSA-N 485.585 3.657 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1 32933140 LAAOWTHOWYYZMV-INIZCTEOSA-N 497.481 3.855 0 40 JHAB CS(=O)(=O)c1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3Cl)c2)nn1 32952522 LLDHFJUFEYCBJR-UHFFFAOYSA-N 452.319 3.871 0 40 JHAB C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 34245481 QSHGISMANBKLQL-OYLFLEFRSA-N 463.484 3.513 0 40 JHAB O=C(CN1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2)Nc1cccc(C(F)(F)F)c1 35430658 SFXDUFVNXIVPBT-UHFFFAOYSA-N 464.875 3.709 0 40 JHAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@H](O)COc2ccc(C(C)(C)C)cc2C)C1=O 40020044 GTYMVFWAMHIXNX-CCLHPLFOSA-N 466.578 3.824 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)c(Cl)c1 44843206 IXOKWIUEEXWUAJ-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB O=c1c2cc(-c3ccc(F)cc3)nn2cnn1Cc1nc(-c2cccc(Br)c2)no1 49004304 YJHFWNRZHCSNLR-UHFFFAOYSA-N 467.258 3.558 0 40 JHAB COC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2 58023390 JHLPCJMWDYYLRW-UHFFFAOYSA-N 477.561 3.974 0 40 JHAB CCOC(=O)/C(=C/c1ccc(OC)c(O)c1)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1 58184596 COIILPWWKDHKKF-GZTJUZNOSA-N 466.519 3.624 0 40 JHAB CCOC(=O)/C(=C/c1ccccc1OC)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1 96792780 ZIXIHDVTFHNZKK-QGOAFFKASA-N 450.520 3.919 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)cc2)C1 102494307 MCBCTGFAIOURKA-CEXWTWQISA-N 458.580 3.562 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)Cc3cccc4ccccc34)cc2)C1 103450268 SNPLIDPNHFZYBK-PMACEKPBSA-N 493.629 3.946 0 40 JHAB C[C@@H]1[C@@H](NC(=O)NC(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)CCC[C@H]1C 104204401 LBFPNQOKDADTNU-AOIWGVFYSA-N 474.631 3.652 0 40 JHAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1ccc2c(c1)CCCC2 223069502 BTGYEXXFSXVYRE-DEOSSOPVSA-N 456.608 3.776 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc(C(F)(F)F)cc1 223560988 PQJPTFOUJKRXGV-UHFFFAOYSA-N 466.481 3.820 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 223572368 SGKULSALEVMMSJ-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 223786719 MUAFIOQFBVRCGO-JOCHJYFZSA-N 462.612 3.790 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 224924952 HFUMBSWQPWIHBQ-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc(C)c1 225644991 SAOWXDUVIVULKO-BJKOFHAPSA-N 463.607 3.839 0 40 JHAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)cc1OCC 225698662 SYIPUSDYHFURLL-AWEZNQCLSA-N 450.582 3.920 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2C[C@H]3[C@@H](Oc4cccc(F)c4)CC[C@H]3C2)c1 257205007 AXFHKLWFSMWSHU-IEXUWNMDSA-N 452.526 3.757 0 40 JHAB Cc1ccc(S(=O)(=O)NC(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2C)cc1 257257657 KQOWDUAQPJNVBJ-UHFFFAOYSA-N 464.591 3.671 0 40 JHAB CN(C)c1ncc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCCCC3)C2)cn1 257303021 SFLJZXRIIHVQFB-AVRDEDQJSA-N 486.016 3.508 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 260761069 FBCDAWGTGVDTKT-WMZOPIPTSA-N 450.988 3.768 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 260811043 MNBDSFRLVVLPRE-IQGLISFBSA-N 496.585 3.679 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1 260826425 AEPKDZHVGCDGNK-GOSISDBHSA-N 484.549 3.978 0 40 JHAB CCOc1ccc(S(=O)(=O)NCc2ccccc2OC)cc1NC(=O)c1ccccc1F 408558035 HXXUWBUIUZWODL-UHFFFAOYSA-N 458.511 3.964 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 408614258 AFXOILBXRREVNJ-UHFFFAOYSA-N 498.557 3.709 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)cc1OC 408621009 KRTPEVNNMUVOQU-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 409056322 CQPLBHDMAUYAQS-NRFANRHFSA-N 467.595 3.990 0 40 JHAB O=C(O[C@@H]1C(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409304412 KBJJHGKIRFLPMU-PMACEKPBSA-N 494.297 3.774 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)c1 409350352 RSOICTUMLVARSD-KRWDZBQOSA-N 495.605 3.912 0 40 JHAB Cc1ccc(CNC(=O)c2cccc(CNC(=O)C(=O)Nc3cnc4c(cnn4C(C)C)c3)c2)cc1 515893962 SYAWIPYVJRYTSZ-UHFFFAOYSA-N 484.560 3.506 0 40 JHAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2CC1CC1 643577515 QHNBLDLHKLVWBV-FTJBHMTQSA-N 492.668 3.704 0 40 JHAB CC(C)n1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 932549 TXIINHRSZVQCQP-UHFFFAOYSA-N 493.614 3.936 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccccc5C)C4)nc32)c1 1333966 YEFMPRPCNAGXBH-LJQANCHMSA-N 456.550 3.508 0 40 JHAB COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCC(C)CC1 1425808 YOQMBGNLRDCFTD-UHFFFAOYSA-N 451.552 3.682 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 3416474 DLIKWWAAEZFJPX-UHFFFAOYSA-N 486.590 3.684 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCSc4ccc(F)cc43)C2=O)c(C)n1C[C@@H]1CCCO1 3491530 KKLUPQQDUANVJJ-BXKMTCNYSA-N 471.554 3.549 0 40 JHAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 4296043 HSCWGSTVJAMWGR-BJESRGMDSA-N 458.514 3.588 0 40 JHAB CCOc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)ccc1O 6553057 GVRCKTDQJDJBPP-MDZRGWNJSA-N 458.820 3.548 0 40 JHAB CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)[C@H](C)C(=O)NC1CCCC1 6631441 NFPDEIAFUIGDBU-QGZVFWFLSA-N 496.999 3.873 0 40 JHAB COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C 8724000 YBMWQENQBMROQB-SFHVURJKSA-N 455.580 3.615 0 40 JHAB CCCc1ccc([C@@]2(C)NC(=O)N([C@@H](C)C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)C2=O)cc1 8965928 MFLSBBIPEWYISH-IVCQMTBJSA-N 453.539 3.799 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)c2C)no1 9011579 RAPOKMRAGZQWCS-UHFFFAOYSA-N 487.468 3.819 0 40 JHAB Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2c1nc1n2CCCN1c1cccc(Cl)c1 9124681 GJJDXRSINNQNLQ-UHFFFAOYSA-N 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JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(NCCOC)s1 9984952 BTMXGUHODRLEDU-UHFFFAOYSA-N 458.631 3.764 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)nnc12 10058441 ZJAUVBBWORFPGP-HNNXBMFYSA-N 479.562 3.938 0 40 JHAB COc1cccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 10299979 SUQVPJPNAKXYJM-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCCCCC3)c12 11696175 MXSFWWFEPXSBNC-MRXNPFEDSA-N 458.609 3.844 0 40 JHAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1[C@@H]1CCS(=O)(=O)C1 12062495 ALXKMRGFDAXFSM-MPBGBICISA-N 478.357 3.821 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 12516849 VPAQPDSXSCFJOE-UHFFFAOYSA-N 477.546 3.554 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1)N(C)C 12521300 SBGRRXPKDNBZLN-HSZRJFAPSA-N 485.581 3.976 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC 12710760 UYCQBNQFABQJAO-UHFFFAOYSA-N 466.538 3.641 0 40 JHAB 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Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 224027444 LWTVVOGHKAXIRQ-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224198572 QIKDRKLQBBXRMW-JOCHJYFZSA-N 494.057 3.666 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 224578916 IBKCIMYHYFFART-UHFFFAOYSA-N 494.617 3.813 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225125342 FELZOVPQDRQWFB-RBUKOAKNSA-N 494.057 3.601 0 40 JHAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1 225599636 YTLPFYYPPKLJSR-INIZCTEOSA-N 497.023 3.899 0 40 JHAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)Cn4nc(C)ccc4=O)CC3)CO[C@H]21 257323961 WMPBNJRRFCVBJD-GBXCKJPGSA-N 481.593 3.508 0 40 JHAB Cc1cc(C)cc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 260899668 PJFDFYUYIFCKGB-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261049425 ZUQBUHYGYJKBLI-GCJKJVERSA-N 494.057 3.828 0 40 JHAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c1 408526686 BUESXWRKAPJGEB-UHFFFAOYSA-N 450.944 3.735 0 40 JHAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 408534394 SFPZCTQNTOMWGP-UHFFFAOYSA-N 494.356 3.911 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408584757 UOJWKIFCLYFPIX-HNNXBMFYSA-N 472.950 3.885 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(Cl)c1 408620666 QGHWRHBDYZMGEC-UHFFFAOYSA-N 463.987 3.761 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1C 408621274 OXZBZNJYOYPURT-SFHVURJKSA-N 483.556 3.826 0 40 JHAB COc1ccc(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 408656110 HIMDYUXSZOCOAA-SBQVSDJPSA-N 490.556 3.888 0 40 JHAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408668787 VNBJEVMRFLTGBD-GOSISDBHSA-N 486.952 3.996 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1C 408713138 LMBSQYVUHKPYAZ-UHFFFAOYSA-N 460.577 3.882 0 40 JHAB O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)C[C@H]1Sc2ccccc2NC1=O 408973619 ZPEWGPPXVCTMQE-HXUWFJFHSA-N 453.495 3.885 0 40 JHAB C[C@]1(c2ccc(CNc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)cc2)NC(=O)NC1=O 523181132 XZOWKOYJUNCNTI-RUZDIDTESA-N 485.573 3.694 0 40 JHAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O 524730762 WOHCHWUWHIAGOE-ICDZXHCJSA-N 455.643 3.797 0 40 JHAB biogenic CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCn3nccc3C)CCO2)C1=O 643555539 ARPRMXBNCHOUGR-NDEPHWFRSA-N 496.652 3.613 0 40 JHAB O=C(Cc1c(F)cccc1Cl)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556137 JJORYFXMYQMOPH-RUZDIDTESA-N 474.960 3.541 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N[C@H](CO)C(C)C)ccc21 643576327 WNNBFNBMULWGNT-RUZDIDTESA-N 473.658 3.731 0 40 JHAB O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)c3nsnc23)c1 1857795629 GSCHFZSDZMYOKV-UHFFFAOYSA-N 464.411 3.818 0 40 JHAB Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C 1373019 IGFLIISRHFWOGX-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB COc1cccc(C(=O)Nc2ncc3c(n2)C[C@@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)c1 2102265 LFYWQSALNYYFCX-OAHLLOKOSA-N 463.490 3.676 0 40 JHAB biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N32)c1 2104791 AFUUQXZOMDAGHU-PNIUZAESSA-N 481.552 3.595 0 40 JHAB biogenic COC(=O)c1cc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc(C(=O)OC)c1 2656437 JWXFOOQSGKGYAL-UHFFFAOYSA-N 488.452 3.864 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cccc2ccccc12 3379225 DTYSLNBLRNFPPB-FVNWOWOISA-N 487.965 3.553 0 40 JHAB CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OCC)cc1 6500975 QJJKERUQTMZTNO-FQEVSTJZSA-N 482.585 3.757 0 40 JHAB COc1cc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc(OC)c1 8591994 CIYWZMJSFFHIPI-JOCHJYFZSA-N 463.490 3.971 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)c(C)c1 8594596 GHFYBCNLZKVTBN-UHFFFAOYSA-N 450.564 3.907 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N(C)Cc1ccc(Cl)cc1 8767198 VWKNAPNZZLUZNE-UHFFFAOYSA-N 452.780 3.940 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 8862395 DYJUKEAJIUKSKY-QGZVFWFLSA-N 469.357 3.766 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Br)cc1Cl 8915906 UCKIFDVRTWEURQ-LLVKDONJSA-N 469.694 3.776 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)C1 9096895 NTWWYWUZSRVJSN-INIZCTEOSA-N 480.970 3.565 0 40 JHAB C=C1c2ccccc2N=C(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)N1C 9112447 WDFRVPUORKFBOP-MRXNPFEDSA-N 458.609 3.909 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2cc(Cl)ccc2O)cc1 9252895 RTBJHLAUCPQPQA-HSZRJFAPSA-N 495.963 3.928 0 40 JHAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 9303137 VBHOZGMYHPWSGB-UHFFFAOYSA-N 470.555 3.959 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccccc1Cl)Nc1ccccc1F 9405138 DYDLRJDZQQZYQZ-UHFFFAOYSA-N 455.902 3.758 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1 9483373 VMTGUWFNMVQNDB-UHFFFAOYSA-N 483.015 3.986 0 40 JHAB CC(=O)c1sc(-c2ccc(OCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)cc2)nc1C 9503147 ZKYGIOIAYRIAJY-OAQYLSRUSA-N 498.626 3.916 0 40 JHAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNC[C@H]3CCCO3)cc12 9601957 WIOXTSFLNUUGEO-FYYLOGMGSA-N 466.578 3.932 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1C)c1ccccc1 9645955 KXGUKAWBZCSQEZ-UHFFFAOYSA-N 458.561 3.986 0 40 JHAB CCn1c(SCC(=O)NCCc2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9729272 GVZUXZJATALWBI-UHFFFAOYSA-N 492.692 3.743 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1Br 9738739 SDOYDDLZFSXBQI-LJQANCHMSA-N 450.720 3.817 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9794210 KSCABJOHZNJDIS-UHFFFAOYSA-N 469.588 3.572 0 40 JHAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9834905 TWZYQPHGIYJMJD-WXVAWEFUSA-N 453.498 3.547 0 40 JHAB COc1ccc(CNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10299933 HRXGRUUSBSGUAH-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)OCC)cc3)cc2)CC1=O 10461889 JKLUAQSELJBIQJ-LJQANCHMSA-N 451.523 3.703 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2)c(F)c1 10966150 GGUADWIQDPGQSR-UHFFFAOYSA-N 488.566 3.944 0 40 JHAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 11858375 IHKKFOQSTKXIHZ-UHFFFAOYSA-N 480.608 3.809 0 40 JHAB Cn1c(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 12323398 YSPQTQXHDIWIPZ-DHZHZOJOSA-N 469.010 3.889 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C(C)C)c1 12525642 QFKOBGCYIIFJAN-QHCPKHFHSA-N 497.621 3.500 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 12549804 WOFWMKDNLPBASO-UHFFFAOYSA-N 491.617 3.707 0 40 JHAB O=C(COc1cccc(Br)c1)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12553113 CNVRENBMKURUCO-UHFFFAOYSA-N 479.396 3.879 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c1 12567157 KFSNMCBXQNCHKC-UHFFFAOYSA-N 471.966 3.924 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccco3)C2=O)cc1 12588203 JYFPXUWTRWCVNV-AJTFRIOCSA-N 486.528 3.742 0 40 JHAB CCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4Cl)C3)c(C)c2)CC1 12597855 LBOAVGBFVQNJSX-HXUWFJFHSA-N 455.002 3.778 0 40 JHAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)cc1 12641540 DWTKLGCORARTQC-HSZRJFAPSA-N 480.609 3.524 0 40 JHAB CCn1c(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)nnc1-c1ccco1 12698777 IYDFHWGTMLXBMC-UHFFFAOYSA-N 452.005 3.709 0 40 JHAB O=C(COc1ccc(Br)cc1F)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 12778002 LNPJGOUTEDQSRK-UHFFFAOYSA-N 477.286 3.824 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)C1=O 12978732 SBECLHNKJXJNME-XMMPIXPASA-N 457.515 3.713 0 40 JHAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(I)cc1 12995051 PCEQFWJKEZJSQN-MRXNPFEDSA-N 456.349 3.972 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 13040049 KMZXUEJSACVICB-UHFFFAOYSA-N 481.574 3.890 0 40 JHAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1OC(C)C 13060875 FQJYYFZNJSVFBJ-UHFFFAOYSA-N 486.512 3.648 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 13673121 MZYHNULOBBTVEQ-UHFFFAOYSA-N 485.389 3.600 0 40 JHAB COc1cccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)c1 14246057 YOOIZDYFWCLXBX-DEOSSOPVSA-N 485.650 3.745 0 40 JHAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 14467308 SFDRAVJKGCNHTG-UHFFFAOYSA-N 470.469 3.531 0 40 JHAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 14932339 XWGLBYLVICOMTA-UHFFFAOYSA-N 482.606 3.539 0 40 JHAB O=C(COc1c(I)cc(Cl)c2cccnc12)NCc1cccnc1 17168726 UMFBXDVJVUJLNL-UHFFFAOYSA-N 453.667 3.583 0 40 JHAB COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2s1 20016489 QCTKUYBQGILUHK-UHFFFAOYSA-N 476.551 3.866 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 20022861 HZXIEAFWQUYKNX-INIZCTEOSA-N 466.987 3.779 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)C1 20381018 WWWPJUHHWSOYCW-KRWDZBQOSA-N 482.558 3.618 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 22231214 CTSFYCRECHCWKP-UHFFFAOYSA-N 482.558 3.847 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 22429569 MDKNNQWWKILBQB-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCC(C(N)=O)CC3)c2c1 22574083 LUFMZKWREBPTIA-UHFFFAOYSA-N 467.591 3.785 0 40 JHAB CCOc1cc(CNCCNC[C@@H](C)O)cc(Br)c1OCc1ccccc1F 23471978 JOKHYLATBAUMMR-OAHLLOKOSA-N 455.368 3.626 0 40 JHAB COc1ccc(/C=C/C(=O)NCCC(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc1 24032337 LDJRWHARYOACRW-VMPITWQZSA-N 461.494 3.877 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 25247595 ORSPGNCJIUIECG-UHFFFAOYSA-N 472.954 3.555 0 40 JHAB Cc1ccc(NC(=O)c2cccc(OCC(N)=O)c2)cc1S(=O)(=O)Nc1cccc(Cl)c1 28275836 QCIVDUBACUYJMG-UHFFFAOYSA-N 473.938 3.566 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)COc2ncnc3sc4c(c23)CCCCC4)ccc1Cl 32638435 IIWNPFCPEPUFAN-UHFFFAOYSA-N 495.026 3.881 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)C1 32863808 HNZRGOSBYOXCNK-HXUWFJFHSA-N 473.614 3.594 0 40 JHAB COc1ccccc1-c1cc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)on1 32865958 ZUWJVDKNSYSJER-IRXDYDNUSA-N 486.546 3.505 0 40 JHAB CCOc1ccc([C@H](CNS(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c2c[nH]c3ccccc23)cc1OC 32895720 NZBYIOOGXYQEIO-WFXMLNOXSA-N 487.622 3.651 0 40 JHAB COc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1OCc1ccncc1 36397834 KGKUSTUVSGKWTP-QHCPKHFHSA-N 469.563 3.611 0 40 JHAB O=C1C[C@H](c2cc(Cl)ccc2OCC(=O)Nc2cccc(Cl)c2Cl)N2N=CNC2=N1 38303990 HAFMFQKUJUDJAW-CQSZACIVSA-N 466.712 3.840 0 40 JHAB Cc1sc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)nc1-c1ccc(F)cc1 45287358 ITRYIRPAFQACID-QHCPKHFHSA-N 450.495 3.590 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)c(C)c3)c2=O)cc1 49421566 ZIYPHEOABQMZII-UHFFFAOYSA-N 452.576 3.540 0 40 JHAB Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)c(=O)[nH]c2c1C 57607313 YBKUZECSEUTDNJ-QFIPXVFZSA-N 450.587 3.818 0 40 JHAB CC1CCN(C[C@@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)C2)CC1 58135896 DDEPAEKYKWLKKQ-VXKWHMMOSA-N 461.672 3.834 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](c2nc(-c3ccncc3)no2)C(C)C)cc1Br 58244282 LRWUSOPBWZVODV-INIZCTEOSA-N 467.345 3.578 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(OC)c3)n(CCc3ccccc3)c(=O)c21 64817063 NEYMWDHAOZETBN-UHFFFAOYSA-N 477.590 3.903 0 40 JHAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCC(Cc4ccccc4)CC3)=C2C(=O)OC)ccc1O 67285612 BEPZLAWTOHYWDG-VWLOTQADSA-N 479.577 3.527 0 40 JHAB CCN(CC)[C@H](CNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O)c1ccccc1Cl 71822427 WNQWAOWOJIBIQW-QMHKHESXSA-N 464.031 3.999 0 40 JHAB Cc1nc(COc2cccc(C(=O)Nc3ccc4nc(CN5CCOCC5)[nH]c4c3)c2)cs1 84274856 GDAWHOOJLBKQFJ-UHFFFAOYSA-N 463.563 3.991 0 40 JHAB CN1CCN(C(=O)C[C@H](c2cccnc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96114315 LGRICXHCVVXLFY-HXUWFJFHSA-N 485.540 3.562 0 40 JHAB biogenic COc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 100487826 DAYOCFZFXXEMIZ-RQTOMXEWSA-N 474.513 3.759 0 40 JHAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[C@@](C)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)C(C)C 100741934 AQOHICYLWWFGDN-PEVYROCISA-N 468.660 3.510 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCCC1 150330149 JIEZANKLUSNYPY-UHFFFAOYSA-N 481.549 3.896 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218359088 UZOMCHOEWBONKF-RBUKOAKNSA-N 450.940 3.701 0 40 JHAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)n2)cc1 223090469 GIRHROBQEQVVDB-UHFFFAOYSA-N 476.580 3.540 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223793029 NCVYNTPZHBEFTR-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1 224946415 PHGRWPFSOSMERT-UHFFFAOYSA-N 466.401 3.844 0 40 JHAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 224993974 KSWNNVXRTWYZRI-KRWDZBQOSA-N 454.976 3.699 0 40 JHAB COc1cccc(CCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 225158058 BVXASUQXKFACSO-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(Cl)c3)CC2)cc1 225494634 JUWCLRMSHNWSOD-UHFFFAOYSA-N 483.055 3.799 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225506141 LRDANJIINJYQGE-IBGZPJMESA-N 469.607 3.789 0 40 JHAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)n1 225557188 CPEZNSJIEGIPQH-KRWDZBQOSA-N 488.997 3.758 0 40 JHAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225567058 GQGVROKGOCMSBI-UHFFFAOYSA-N 463.559 3.653 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225715534 CETSEQNKGDCROC-HSZRJFAPSA-N 487.666 3.908 0 40 JHAB COc1cccc(-c2cccc(CC3(C(=O)NCCCN4CCOCC4)CCOCC3)c2)c1 257219648 DHONCFBACPIIOC-UHFFFAOYSA-N 452.595 3.540 0 40 JHAB Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1cccc(F)c1 257284982 PFDOIHUEJFGPFR-UHFFFAOYSA-N 486.544 3.766 0 40 JHAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCCCC2)C1 257297394 RHCBGEZYOXWYNQ-URXFXBBRSA-N 452.599 3.658 0 40 JHAB COc1ccc(CN(C)C[C@]2(O)CCN(Cc3cccc(OCCN4CCCCC4)c3)C2)cc1 257324597 WPJWWOWPOUTAGQ-MUUNZHRXSA-N 467.654 3.629 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc3ccccc23)C1 260736847 JBKUIQKPQSOPQF-IBGZPJMESA-N 456.539 3.705 0 40 JHAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc(OC)c(C)c1 260795861 MHDXEHMAULHPOT-UGKGYDQZSA-N 460.596 3.680 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261019330 VWYQWBBPDAHTGS-URXFXBBRSA-N 487.666 3.792 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408654664 GIUNWVOQASVRTR-SESVDKBCSA-N 458.514 3.718 0 40 JHAB 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)cc1C 408669642 RSOUBRKMFBDCBA-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1 408673689 XOTXZHDKJHCGFO-QGZVFWFLSA-N 470.481 3.844 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)c(C)c1 408674491 ZTFFKUAERKPQIW-VNRYTLISSA-N 472.541 3.964 0 40 JHAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704714 RTYFZVBXPJDZBH-SFHVURJKSA-N 482.558 3.830 0 40 JHAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)c1 408767938 HHTKHVSTOGOITP-QKSFETHESA-N 481.577 3.883 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 408927483 VYKLSDWCUIKGES-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408972187 NEFNXPUHJNFJNR-UHFFFAOYSA-N 471.804 3.820 0 40 JHAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C 409052923 FBHCHAITMKMSQY-UHFFFAOYSA-N 488.013 3.820 0 40 JHAB CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1 409187751 BFEWANWMHBQSDE-CCEZHUSRSA-N 454.504 3.587 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1 409191469 IFNHVJKETIHRKD-MHWRWJLKSA-N 478.286 3.791 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(Br)o2)C1=O 409244799 IXIHNGOVUHFXAX-RIYZIHGNSA-N 497.143 3.898 0 40 JHAB Cc1cc(C)cc(C(=O)N2CCO[C@]3(C2)C(=O)N(CC2CCOCC2)C[C@H]3c2ccccc2)c1 585106861 JWZQLKAFTAZHHQ-LSYYVWMOSA-N 462.590 3.567 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(CCCc3ccccc3)CCO2)CC1 585272092 KZUHBHJUICJAHS-HHHXNRCGSA-N 486.056 3.587 0 40 JHAB O=C(COc1cccc(F)c1)N1CCC[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643560523 UTYIIFAJIUPUSD-AREMUKBSSA-N 454.542 3.735 0 40 JHAB CC(C)CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cn(C)nn2)Cc2ccc(Cl)cc21 643565471 GYMSBOGAVYNLPH-UHFFFAOYSA-N 475.037 3.604 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1 1311977 KOSBUZBJJXQXTK-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 1373750 CBTJOLITTVORHZ-UHFFFAOYSA-N 466.586 3.766 0 40 JHAB COC(=O)[C@](Nc1ccc(C(F)(F)F)cc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2217355 WEXNJWWARDZSLO-HNNXBMFYSA-N 456.364 3.527 0 40 JHAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 2222760 UKACVVCHMMLAPU-SANMLTNESA-N 498.535 3.762 0 40 JHAB O=C(NC(=S)NNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1 2266792 UXIBUBOOJBFTOT-UHFFFAOYSA-N 475.599 3.957 0 40 JHAB CC(=O)Nc1nc(SCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c12)CCCC3 3310841 YXOACVVFCQCKNV-UHFFFAOYSA-N 452.561 3.917 0 40 JHAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)Nc1cccc2c1C(=O)NC2=O 3354646 CDTKJNDFRULJGC-ZRDIBKRKSA-N 492.491 3.846 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1 6134254 UCJMLIIAXFOASG-HSZRJFAPSA-N 482.560 3.747 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC(C)CC3)cc2c1 6198083 ZQMNKEQBKPGMDJ-VWLOTQADSA-N 472.593 3.955 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 8299329 DZQMFZHHOQETFT-CKUXNOBLSA-N 465.598 3.736 0 40 JHAB biogenic,in-vitro CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 8791658 QOQLJFAWHPEFKJ-GNKBHMEESA-N 486.616 3.941 0 40 JHAB biogenic CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 8845287 BTNFGRFPWFQXPK-QHCPKHFHSA-N 467.522 3.780 0 40 JHAB COc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 8851445 LUNXEHOKZRBRCH-UHFFFAOYSA-N 471.604 3.793 0 40 JHAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1C 8927437 DEUFMOASJFJUKB-HNNXBMFYSA-N 463.317 3.530 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1 9141552 CLXOTAHVFMXYCY-UHFFFAOYSA-N 473.576 3.646 0 40 JHAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C 9217285 RHCYAZOJZGNTHD-QFIPXVFZSA-N 467.953 3.675 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9288654 IMZUWFCIPVCXNF-MRXNPFEDSA-N 461.971 3.506 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C(C)C)sc1C 9303829 LSNAZXSGCOPRKO-UHFFFAOYSA-N 462.576 3.983 0 40 JHAB COCCN(CC(=O)Nc1cc(-c2ccc(C)cc2)no1)Cc1nnc(-c2cccs2)o1 9388005 PPEVXQJHMOMRRV-UHFFFAOYSA-N 453.524 3.849 0 40 JHAB COc1ccc(COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC 9402967 LVENPPVURHHMLZ-UHFFFAOYSA-N 485.514 3.633 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1C 9493420 QTNWDGWWADMGGW-INIZCTEOSA-N 479.533 3.673 0 40 JHAB Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1CC(F)(F)F 9585037 YEMJVGHZTCCWFZ-UHFFFAOYSA-N 492.541 3.556 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 9661817 VJXYSCNWWFOAPU-OXQOHEQNSA-N 493.354 3.504 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 9727637 VZUPOCVLPHOKCD-HNNXBMFYSA-N 466.592 3.779 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc2N2CCOCC2)c1 9885638 XPFGONXUYXJAQL-UHFFFAOYSA-N 491.661 3.986 0 40 JHAB COc1cc(NC(=O)CNc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc(OC)c1 11103186 XRKDYKPAWPQHLT-UHFFFAOYSA-N 455.536 3.580 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 11681157 JIDFPNIHWQAUEP-UHFFFAOYSA-N 490.593 3.777 0 40 JHAB CCCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 11914032 HZCCCBUJWNKZKT-HNNXBMFYSA-N 456.358 3.660 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)[C@@H]3CCCO3)c2)c1 12521217 NFVUQISRTIWDCA-LIRRHRJNSA-N 467.385 3.856 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nc(C)c(C)n1C[C@@H]1CCCO1 12544703 MVWXXOGDZPZBOA-FQEVSTJZSA-N 458.628 3.957 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)cc1 12548467 BBWUUGZLMTXLEY-UHFFFAOYSA-N 452.532 3.671 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)CCOc3ccc(OC)cc3)nc12 12557465 UBDOMPUQKIHDFV-UHFFFAOYSA-N 453.568 3.567 0 40 JHAB CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)[C@@H]1CCc2ccccc21 12562146 APDCGHFKJWICOC-AREMUKBSSA-N 475.614 3.957 0 40 JHAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1nc(CN2CCOCC2)cs1 12580999 RCPHERZRKQJFEA-UHFFFAOYSA-N 463.563 3.543 0 40 JHAB COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2C)cc1 12708374 YAEURSVHHRMHSN-QGZVFWFLSA-N 481.622 3.919 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N(C)CC2CCCCC2)C(C)C)c1 12751798 OBIOKTOXGUEYFA-QFIPXVFZSA-N 465.660 3.510 0 40 JHAB CCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12897429 FCGVHOOOQWDIJJ-UHFFFAOYSA-N 460.534 3.516 0 40 JHAB COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCCC[C@@H]1C 13071301 NCIMGKFJTFSKRF-INIZCTEOSA-N 486.619 3.953 0 40 JHAB Cc1sc2ncn(CC(=O)N(C)C[C@@H]3COc4ccccc4O3)c(=O)c2c1-c1ccccc1 13164191 KZYHLUPYAJQOAT-GOSISDBHSA-N 461.543 3.732 0 40 JHAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3cccc(C)c3C)CC2)cc1OC 13504024 XGKADQNTPPLMFU-XMMPIXPASA-N 464.614 3.974 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(c3ccccc3OC)CC2)cc1 13504963 KMEZANXCTVRAOI-SANMLTNESA-N 488.567 3.789 0 40 JHAB CCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)c2ccccc21 13551146 MGPAKTKEWZDJJX-MRCUWXFGSA-N 460.559 3.527 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)c(OC)c1 13567511 UYXDMBZYSRAMGQ-KRWDZBQOSA-N 455.511 3.703 0 40 JHAB 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CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 409146218 RROXGNRYXGBRGJ-AWEZNQCLSA-N 450.413 3.639 0 40 JHAB CCOc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c1O 409242029 UAFFYXJCFXOGRX-LICLKQGHSA-N 488.338 3.647 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(F)ccc3F)CCO2)C1=O 643557561 UMALAPSJAJCKPE-AREMUKBSSA-N 472.532 3.830 0 40 JHAB COCC12CCCCN(C(=O)c3ccncc3C)CCOc3ccccc3C(=O)N(CC1)CC2 643579236 XMHDTOZQXYKNJY-UHFFFAOYSA-N 465.594 3.964 0 40 JHAB O=C(CN1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(F)c3)C2=O)C1)N1CCCCC1 2037873547 VCYOCKMLJWRFNR-WBJKNQCFSA-N 493.623 3.755 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cccs1 627522 FEHDOKQFTYYKFI-CFINBHSISA-N 462.955 3.652 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)cc2c1 918209 SXHHEBPZZBKVBS-UHFFFAOYSA-N 496.516 3.796 0 40 JHAB COc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373265 VBZTVWUCQNRHDT-UHFFFAOYSA-N 470.533 3.561 0 40 JHAB COC(=O)c1ccc(NC(=O)c2cc(OC)c(C(=O)Nc3ccc(C(=O)OC)cc3)cc2OC)cc1 2283345 JMXRFGRBXMXBKU-UHFFFAOYSA-N 492.484 3.782 0 40 JHAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)NC[C@H]1CCCO1 2720925 ZRRGDUMDBCHWRE-MRXNPFEDSA-N 468.966 3.908 0 40 JHAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N1CCc2ccccc21 3298198 FMCISIGZTMOHIA-UHFFFAOYSA-N 490.899 3.895 0 40 JHAB CC(=O)Nc1sc2c(c1C(=O)O[C@@H](C)C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CCCC2 3352619 GVMAOCRAHNNFJC-HNNXBMFYSA-N 496.589 3.567 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C)C(=O)NC(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3418254 ACUVMUGVVBDLTK-DGCLKSJQSA-N 456.593 3.556 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCC(=O)NCc3ccc4c(c3)OCO4)c2C(N)=O)C1 6075275 SESDKUJCMHWEBA-HNNXBMFYSA-N 485.606 3.762 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1 8583841 VASRAZPRHIXTCT-FQEVSTJZSA-N 463.515 3.901 0 40 JHAB COCCN(C(=O)CN(C)CC(=O)Nc1ccc(Br)cc1C)C1=CCCCC1 8852590 FEFBXOMMZGKFIG-UHFFFAOYSA-N 452.393 3.561 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)c1 9124413 VUWIKCQZTQTOQZ-INIZCTEOSA-N 454.552 3.764 0 40 JHAB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9126343 JBVIHXOTRZPVBN-UHFFFAOYSA-N 475.888 3.532 0 40 JHAB O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc(N2CCOCC2)cc1 9192216 RFBQGGWADDJXBD-UHFFFAOYSA-N 490.383 3.507 0 40 JHAB COc1ccc(CNC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cccs2)cc1OC 9223873 HXMLDFWGOICKJK-UHFFFAOYSA-N 456.520 3.965 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OCC(=O)O 9233604 YVHOYSWSDHOOOU-CIAFOILYSA-N 492.509 3.987 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccccc1F 9302353 RWCPEUOHMCZJAB-LBPRGKRZSA-N 462.576 3.732 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc2)CC1 9368341 YSWCXFNUDOYGJS-DEOSSOPVSA-N 464.610 3.765 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3cc(Cl)ccc3N3CCOCC3)CC2=O)cc1Cl 9464043 AVXJTEOFOWDVAL-CQSZACIVSA-N 494.375 3.839 0 40 JHAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ncc(Cl)cc1Cl 9509008 CMEAUFLAQHAUJX-LBPRGKRZSA-N 468.312 3.950 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(F)cc1 9569509 SKAJMJDRQXCILL-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c(C)c(C)sc32)cc1 9599056 RSXFJOXAQSAHMG-UHFFFAOYSA-N 461.587 3.709 0 40 JHAB O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O)NCc1ccco1 9616606 BEYAQOAKRWRARY-UHFFFAOYSA-N 451.910 3.555 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H]4CCCC[C@H]4C)c(=O)c3c2)c1 9680014 VCILMZPEQSXJDM-QVKFZJNVSA-N 469.563 3.646 0 40 JHAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc12 9714706 NKINJYVHGPUTSE-UHFFFAOYSA-N 482.587 3.669 0 40 JHAB Cc1cc(NC(=O)c2nnn(Cc3ccc(Br)cc3)c2N)ccc1Br 9748894 PSSBRUHVGXOZSZ-UHFFFAOYSA-N 465.149 3.994 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)c1 9959831 HAZDXDYNQXBRRX-UHFFFAOYSA-N 461.499 3.667 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC 10000326 UBFFOLZYMYJEHG-UHFFFAOYSA-N 491.525 3.640 0 40 JHAB CCCNC(=O)[C@@H](C)NC(=O)c1sc2nc(CSc3cc(C)ccc3C)[nH]c(=O)c2c1C 11241157 ICTRYZWGXVBVSJ-OAHLLOKOSA-N 472.636 3.847 0 40 JHAB COc1cc(CN(C(=O)c2oc3cc(C)ccc3c2C)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 12062520 NRDOYSRUTCTTKH-GOSISDBHSA-N 487.574 3.905 0 40 JHAB CCOc1ccccc1-c1nc(CC(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cs1 12167153 AFRPKWUBILAXIY-OAHLLOKOSA-N 465.531 3.668 0 40 JHAB CCc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C#N)nnc2N2CCOCC2)c1 12554876 MCAJPBSKJRXJMI-QGZVFWFLSA-N 462.579 3.657 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CN3CCCSc4ccccc43)cc2)c1 12563755 WJBVQTLJILDILS-UHFFFAOYSA-N 496.614 3.527 0 40 JHAB C[C@@H]1CN(Cc2csc(NC(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)n2)C[C@@H](C)O1 12734540 ZWHYMFNJKQTMDR-PSTGCABASA-N 467.016 3.847 0 40 JHAB COc1cc(Br)c(CC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1OC 12869664 BMASPSLKXWKCRF-AWEZNQCLSA-N 459.344 3.809 0 40 JHAB COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 12895574 OSAQDUWVRYEDGL-NRFANRHFSA-N 455.555 3.834 0 40 JHAB biogenic C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)c2)C[C@@H](C)O1 12988267 KWSFCWZCQACTEV-STXHMFSFSA-N 464.584 3.591 0 40 JHAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc(I)cc3)n2)C[C@@H](C)O1 12995180 NKAVBEPENAKEMO-VXGBXAGGSA-N 457.337 3.609 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)CC2)cc1 13029811 SSEYMMOUSRTBFV-UHFFFAOYSA-N 472.948 3.819 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 13061037 OPDCXLUSELIJCH-UHFFFAOYSA-N 483.678 3.598 0 40 JHAB COc1cc(-c2nnc(COC(=O)COc3cccc(Br)c3)o2)cc(OC)c1OC 13063630 WKOKCLSBAGEVRD-UHFFFAOYSA-N 479.283 3.647 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccccc1C(=O)c1cccs1 13114903 RKWXUOGDSOWTTP-UHFFFAOYSA-N 459.501 3.553 0 40 JHAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Oc3ccccc3)c2)CC1 13135101 ARSRZALFRAYMQM-UHFFFAOYSA-N 479.558 3.584 0 40 JHAB CCc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccccc4Cl)cc3)nc2s1 13368156 NNKXGUKJNPLSQH-UHFFFAOYSA-N 470.938 3.963 0 40 JHAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c12 13494234 FESXFOQMIKNVKZ-UHFFFAOYSA-N 458.497 3.806 0 40 JHAB Cc1cc2cc(CN(CCO)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498938 DGSQQIJMVUSXTH-RUZDIDTESA-N 474.609 3.566 0 40 JHAB Cc1ccc(N(C(=O)CNS(=O)(=O)c2ccc(C)cc2)[C@H](C(=O)NCc2ccco2)C(C)C)cc1 13502963 XQCDELJJSAVFFX-VWLOTQADSA-N 497.617 3.549 0 40 JHAB COCCn1nnnc1[C@H](c1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504232 YPWMLOFQUJYBEB-FQEVSTJZSA-N 480.922 3.903 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)c2ccc(N3CCCC3)nc2)c2ccccc2C)cc1 13511542 QMVSCSORJJQZBU-UHFFFAOYSA-N 458.562 3.962 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2=O)cc1 13517727 HTSWDKKDCPDJRG-SFHVURJKSA-N 485.606 3.688 0 40 JHAB CCOc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)Nc3nnc(C)s3)cc2)cc1 13575648 FRYCYPISRPNMIJ-UHFFFAOYSA-N 496.545 3.642 0 40 JHAB O=C(Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1)NCCc1ccc(F)cc1 13654799 QULOJNCQTZVJFD-UHFFFAOYSA-N 458.536 3.887 0 40 JHAB O=S(=O)(CCSc1nnc(N2CCCCC2)n1C1CC1)c1ccc(Br)cc1 14187091 RCIUTRFMUNOQPE-UHFFFAOYSA-N 471.446 3.932 0 40 JHAB C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NCc1ccc2c(c1)OCCO2 14255538 ILVAUEOIBWDDDM-CYBMUJFWSA-N 471.604 3.573 0 40 JHAB Cc1noc(C(C)C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 14846878 ASVVRVKOPWPYHC-UHFFFAOYSA-N 479.908 3.925 0 40 JHAB COc1ccc([C@H](CNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)N2CCOCC2)cc1 14899908 ARGNIENPDHJYOP-VWLOTQADSA-N 478.568 3.702 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c2)cc1 15536428 LKPNCPOMWTYGFY-VWLOTQADSA-N 497.592 3.738 0 40 JHAB CSCC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cc(C)cc32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 16020426 IJUXZXBGFVOQSS-FLFXDLLNSA-N 476.042 3.845 0 40 JHAB Nc1nc(N)nc(CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)n1 17653421 HFSZGPVMPBUFEK-UHFFFAOYSA-N 459.560 3.756 0 40 JHAB CC(C)CCn1c(SCC(=O)OCC(=O)Nc2cccc3nsnc23)nc2ccccc2c1=O 19078646 HSPKMZJVHJIPCE-UHFFFAOYSA-N 497.602 3.721 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 19909104 XBEWAIHFSBXRRG-HSZRJFAPSA-N 487.021 3.753 0 40 JHAB COC(=O)[C@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19939756 VVSYBKJAGDABRJ-LBPRGKRZSA-N 474.608 3.581 0 40 JHAB CCOC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19939759 BGQFHMWPVLZWDT-UHFFFAOYSA-N 474.608 3.583 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1CCN1CCOCC1 20308846 JXQAPGDQUVBGIZ-HXUWFJFHSA-N 459.329 3.977 0 40 JHAB COc1ccc(OCCN2CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 22186903 ACMOJHRORUDDBD-UHFFFAOYSA-N 473.573 3.561 0 40 JHAB COc1ccc(OC)c(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 23021814 ZZPHXUKGWCCQGE-UHFFFAOYSA-N 489.590 3.627 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(Cc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1 23968044 YWZMXKGUKUROJD-UHFFFAOYSA-N 497.024 3.707 0 40 JHAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccco2)C1 24207411 XTPIFMRVJNAZDF-LJQANCHMSA-N 458.493 3.936 0 40 JHAB CCOc1cc(CN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C2CC2)ccc1OC(F)F 24310918 UXPSUTVAWJULAI-UHFFFAOYSA-N 480.533 3.814 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609776 IRSRHMHHUBMQRB-UHFFFAOYSA-N 471.019 3.929 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCC3)cc1 24756543 VXYRZUGQXZNPCX-UHFFFAOYSA-N 463.357 3.853 0 40 JHAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)Nc1cc(C)nn1C 24776915 AFSAEHRRRUMLSB-UHFFFAOYSA-N 492.605 3.943 0 40 JHAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@@H]12 25184472 YZYYWTRSNBGLPR-RCZVLFRGSA-N 458.953 3.790 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCC(C)CC1 26118413 QBAPDFAQDFMRKD-UHFFFAOYSA-N 473.664 3.792 0 40 JHAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccc(-n3cnnn3)cc2)c1 27794135 YCQGYMZRCXHWHL-UHFFFAOYSA-N 468.473 3.987 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4c(n3)sc3ccccc34)nnc12 32691285 LAKHOZCMJWQLQP-UHFFFAOYSA-N 474.571 3.969 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2CC)cc1 33287486 VVORGVBKPMSYMG-UHFFFAOYSA-N 494.573 3.824 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 33389819 WWVVKDKZAYYEKK-UHFFFAOYSA-N 494.404 3.720 0 40 JHAB O=C1N[C@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(O)=Nc2ccccc21 36594098 WOWCXVOKYYMRMT-XMMPIXPASA-N 468.557 3.711 0 40 JHAB CSCC[C@H](NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1nc2ccccc2[nH]1 36725684 AGWFLCKUOUKWJM-SFHVURJKSA-N 466.588 3.835 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44874411 FJMUVKNCEVMVJL-GOSISDBHSA-N 494.057 3.805 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc1 67216341 GLFUABBFDVPSNQ-UHFFFAOYSA-N 481.555 3.973 0 40 JHAB Cc1cc2nc(SCC(=O)NCc3ccc(F)cc3F)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237579 SDZSLZZDLHVQPA-UHFFFAOYSA-N 458.465 3.848 0 40 JHAB CCCn1c(SCc2nc(O)c3oc4ccccc4c3n2)nc2cc(S(N)(=O)=O)ccc21 69891529 NVIKWIQAUSLCHJ-UHFFFAOYSA-N 469.548 3.781 0 40 JHAB O=C(CN1CCN(Cc2cnnn2-c2ccccc2Cl)CC1)Nc1ccccc1C(F)(F)F 90590520 HPZOIJGJZJEFPL-UHFFFAOYSA-N 478.906 3.696 0 40 JHAB C[C@H]1CN(C[C@@H]2CCCN2C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C[C@@H](C)O1 95390024 OCYTZFAMNMCVNJ-BWPNAZKDSA-N 482.452 3.946 0 40 JHAB O=C(Cn1nnc2ccccc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 96515320 MDDCDSZKKCGUNB-LZSOQCRASA-N 455.474 3.801 0 40 JHAB O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCCC3)n2)C1 100165390 XSDGEAHIOMIJKC-IRXDYDNUSA-N 463.973 3.654 0 40 JHAB COc1ccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1OC 100583080 XECLYMOVOSKJBZ-OPYAIIAOSA-N 458.580 3.512 0 40 JHAB CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C1CCN(C(=O)c2ccccc2C)CC1 100903451 ASGZJLNKGDDGCY-UHFFFAOYSA-N 474.561 3.956 0 40 JHAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 139104209 NFTSDEASCJEZDK-CMPLNLGQSA-N 483.878 3.885 0 40 JHAB Cc1ccc2c(c1)[Sn](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2C 195785158 NOVNZOOEIFHILE-UHFFFAOYSA-N 482.215 3.762 0 40 JHAB CCCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(Cl)cc12 208179439 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479.602 3.558 0 40 JHAB CCc1ccc(OCCNC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1 224568333 RJMXWJIBOYVNJE-UHFFFAOYSA-N 462.571 3.983 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCOCc2ccccc2)s1)c1ccc(Cl)cc1Cl 225147336 OIYOWVGJGLXEOB-UHFFFAOYSA-N 487.390 3.592 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968060 UMTVIDRMUQUVPA-SFHVURJKSA-N 472.634 3.608 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccccc2)cc1OC 226010530 NQDNESPYCOWUNS-UHFFFAOYSA-N 486.565 3.692 0 40 JHAB CCN(CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 226076802 GHIMYRJSRGZESH-UHFFFAOYSA-N 486.594 3.750 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2C(=O)N[C@@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1C 239415431 ULYLPVSVZUYLKA-ILZDJORESA-N 450.354 3.621 0 40 JHAB COc1ccccc1-c1ccc(CC2(C(=O)NC(C)(C)CN3CCN(C)CC3)CCOCC2)cc1 257295573 QYYLOKMXBQWCNR-UHFFFAOYSA-N 479.665 3.844 0 40 JHAB Cc1cc(N(C)C)nc([C@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCN(C)CC3)C2)n1 257316020 VDUCKSNKFLASGG-AREMUKBSSA-N 467.633 3.825 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260834767 OHZIEGJGECVVHO-FZKQIMNGSA-N 470.950 3.672 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)n2cc(C(=O)OC)c3ccccc32)S(C)(=O)=O)cc1 260842810 XJSBJSUHKBJOKI-HXUWFJFHSA-N 458.536 3.712 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3C)C2)c1 408550581 DORVBXFZADIIBW-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)CCc2ccccc2)C1 408584031 LFPXNAFSJWFKEW-MJGOQNOKSA-N 465.015 3.887 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl 408631014 ZCYAUAYAIMUETO-VMPITWQZSA-N 482.433 3.617 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408642352 OEIDNCPCNJOWAZ-OEVZPSBGSA-N 470.525 3.513 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)c1C 408650774 BQRGMESFEGMHFS-GMOOFBKXSA-N 496.563 3.819 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 408668692 VGJFBBQCISPWAZ-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1 408770465 XUIXRFLUHMUZRB-FBHQFGEZSA-N 498.626 3.657 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 409227569 PZDMATCIFWYACP-UHFFFAOYSA-N 451.548 3.695 0 40 JHAB O=S(=O)(c1ccc([S@](=O)(O)=NC[C@@H]2CCCO2)cc1)N(Cc1cccs1)C1CC1 409416018 QPJGKVSBFCPPOU-INIZCTEOSA-N 456.611 3.580 0 40 JHAB Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@]2(CCCCCOc3ccccc3C(=O)NC2)C1 643559284 BQTXCMOIYCXITQ-AREMUKBSSA-N 452.599 3.951 0 40 JHAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(Br)cc3)c2=O)cc1Cl 1775966691 UFUOOHUVVTUXJA-UHFFFAOYSA-N 488.729 3.645 0 40 JHAB Cc1[nH]c2ccc(CNC(=O)CN3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)cc2c1C 2037844308 SLTGJTAFMWCQNR-KDYSTLNUSA-N 480.559 3.817 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]([C@H](O)c2ccccc2)N(Cc2ccccc2)C3=O)on1 2037873551 VMBMWJNRASRAGW-LADGPHEKSA-N 459.546 3.740 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccncc2C)C(=O)Nc2ccccc2OCC1 2037980781 IOINDVIGECJGOD-AREMUKBSSA-N 450.583 3.775 0 40 JHAB Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC(=O)Nc1ccc(Br)cc1 892151 NJBMQZFVJWZVJK-UHFFFAOYSA-N 471.384 3.970 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 954894 SXMVXGPRDWAQBN-UHFFFAOYSA-N 452.301 3.833 0 40 JHAB C/C(NCc1ccccc1Br)=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 1407430 FFQDJCYPFCBHRD-LFIBNONCSA-N 493.155 3.858 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2678619 WIBOXEWLTGYSRA-DLBLZJNESA-N 476.598 3.930 0 40 JHAB COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC 2971014 XGQYAZCLNSNPKS-UHFFFAOYSA-N 480.546 3.684 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ncc(Cl)cc1Cl 3363173 LQEGILQREUXFTK-INIZCTEOSA-N 478.357 3.973 0 40 JHAB COc1ccc(OCc2nnc(S[C@@H](C)C(N)=O)n2-c2cccc(C(F)(F)F)c2)cc1 3408667 ZHWBPVHLDWNDBT-LBPRGKRZSA-N 452.458 3.840 0 40 JHAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2c1 6193617 FDKJJMASNXVKHC-NLFFAJNJSA-N 470.577 3.853 0 40 JHAB CCOc1cc(Br)c(Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1OCC 8704699 BAXKLLDSUHJVOX-UHFFFAOYSA-N 463.332 3.966 0 40 JHAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8721056 NVPXJTIVJUDATE-UHFFFAOYSA-N 472.570 3.585 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2C=CC=NN12 8769206 YJRYARLSNWFHFR-ODAXIHTASA-N 470.916 3.846 0 40 JHAB CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1 8769573 CAFFQDYTCQFCNW-HZHRSRAPSA-N 494.525 3.577 0 40 JHAB CN(c1ccc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)cc1)S(C)(=O)=O 8861862 OHNAPLQNOFFOCS-UHFFFAOYSA-N 462.622 3.636 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2=O)cc1 8940647 VPBCIDULSTVCLC-HHHXNRCGSA-N 481.512 3.660 0 40 JHAB CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 8983001 BVMVZXZBGJIGHE-KQWNVCNZSA-N 457.486 3.598 0 40 JHAB Cc1nc(CSc2ccccc2C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cs1 8988258 AZYYDVIDOKUJPV-GOSISDBHSA-N 496.676 3.572 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H]1C[C@H](C)OC1=O)n2-c1ccccc1OC 9198931 BMDWGKKFJZISIQ-BTYIYWSLSA-N 489.619 3.861 0 40 JHAB Cn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc2sc3c(c2c1=O)CCCC3 9465600 XLEQKANUHLJJPR-UHFFFAOYSA-N 498.051 3.662 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1sccc1S(=O)(=O)N1CCOCC1 9477851 YNEOTWYEOKMZRK-UHFFFAOYSA-N 464.653 3.656 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1 9491225 BBNZHXKBNVACLB-UHFFFAOYSA-N 480.565 3.751 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/c1nc2ccccc2c(=O)n1-c1ccccc1 9494839 XWFXPGFWWRTYEE-SJFMBGHLSA-N 460.559 3.729 0 40 JHAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)ccc2OC)cc1 9535456 CRDBJFWHIRFPGE-CPJLOUKISA-N 451.523 3.810 0 40 JHAB C[C@@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccc(S(N)(=O)=O)cc1 9550368 PGCIPIIMEADGQL-MRXNPFEDSA-N 466.588 3.798 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 9591462 XIWFNHJYTASWRG-ROUUACIJSA-N 484.430 3.646 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCc2ccccc2)SCC3)s1 9602685 TUUPRWCVGMUDQN-UHFFFAOYSA-N 491.689 3.829 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9873718 PFDPYPMWJGCIKJ-MRXNPFEDSA-N 472.636 3.980 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Br)ccc2Cl)c1 9892728 OGLFNDDTUAIHOQ-UHFFFAOYSA-N 494.773 3.810 0 40 JHAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 10210846 BIVRWRSRTGHEQH-UHFFFAOYSA-N 492.509 3.780 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(OC)cc(OC)c1 10353799 MECYXQRGZYZSRX-JOCHJYFZSA-N 470.547 3.748 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 10448564 BKRJZYJQPAKKQO-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3coc4cc5c(cc34)CCC5)CC2)cc1 10567788 VLDUDQWZXPJVMG-UHFFFAOYSA-N 452.576 3.742 0 40 JHAB COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 11859647 TVMHIMKEVYLVGY-VJBWXMMDSA-N 458.470 3.533 0 40 JHAB CCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCN(C(C)=O)CC3)c(O)n2n1 12341955 WLYZFMLURAPCSY-INIZCTEOSA-N 454.383 3.619 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cc(OC)c(OC)c(OC)c1 12498604 LNLSRNPQSLPCTA-UHFFFAOYSA-N 486.594 3.965 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 12549351 FSAZHNAADPLQJM-UHFFFAOYSA-N 486.638 3.784 0 40 JHAB CCn1c(CCC(=O)N[C@@H](C)c2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12578988 ASKVSZUYEJDTPI-HNNXBMFYSA-N 463.003 3.770 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 12587816 ZWRMPAZAFZNSDL-NRFANRHFSA-N 460.958 3.728 0 40 JHAB Cc1ccc(-c2cnc(S[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 12628183 QRVIVAUTOKZQKN-RXVVDRJESA-N 469.632 3.974 0 40 JHAB CSc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 12786909 KOCWDSWWRLXRFZ-INIZCTEOSA-N 456.593 3.951 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 12905960 VLLKUZNLDBMTSS-UHFFFAOYSA-N 471.966 3.529 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1cc(Cl)ccc1OC 13040376 LOPRJPDNUDMAMW-UHFFFAOYSA-N 482.002 3.973 0 40 JHAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 13100581 CDJHTRCGIDPWTI-AWEZNQCLSA-N 486.525 3.510 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2C)cc1 13501627 GKDQITWJOAFQHK-UHFFFAOYSA-N 480.590 3.837 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN1CC(=O)Nc1ccc2c(c1)OCCO2 13565223 KCGXUONTMVIUTA-IBGZPJMESA-N 465.579 3.654 0 40 JHAB COCc1nn2c3c(nnc2c1-c1ccc(OC)cc1)C(=O)C[C@H](c1ccc(OC)cc1OC)C3 13639430 CNFRLDWNZQWOHB-MRXNPFEDSA-N 474.517 3.876 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCCc1ccccc1)c1ccc(OCc2ccccc2)cc1 13668638 WYTPPQSHBGDKMK-UHFFFAOYSA-N 452.576 3.781 0 40 JHAB CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc(OCCC(C)C)cc1 14163510 AWYMFXQWJIYKFY-FQEVSTJZSA-N 474.583 3.820 0 40 JHAB Cc1ccc([C@H](NC(=O)CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c2cccs2)cc1 14323538 AISCBAZAXSQXMR-XXBNENTESA-N 458.605 3.544 0 40 JHAB COC(=O)c1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 14397417 YAPOXJWQPUEJBQ-UHFFFAOYSA-N 459.351 3.965 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)c(F)c1 14701657 DJMAIDRQOWXUJM-UHFFFAOYSA-N 495.576 3.816 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Br)CC3)ccc1F 16837451 MVHYOUCYCVWLPI-UHFFFAOYSA-N 497.386 3.550 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(F)c(Cl)c3)cs2)cc1 16890496 SVVVGRDKQBBJGZ-UHFFFAOYSA-N 482.946 3.876 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(OC)cc4)no3)c2N)cc1 17307916 GUORYFIEALLEKM-UHFFFAOYSA-N 480.550 3.950 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Br)cc1 18246926 SRHZMPKYCGOOAJ-KDURUIRLSA-N 468.303 3.944 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19502035 FCULXOJOCRGMOG-BOCITWAFSA-N 466.509 3.580 0 40 JHAB Cc1sc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 19796638 DOQCZECGODYHQP-CYBMUJFWSA-N 490.541 3.853 0 40 JHAB COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 19816378 VTDUONKPIRUVNC-UHFFFAOYSA-N 484.578 3.881 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCc4ccc(OC)c(OC)c4)CC3)C2=O)cc1 19890252 FEIWUUVSSDLTQG-QHCPKHFHSA-N 494.588 3.857 0 40 JHAB CCN(c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(C)cc1 19938048 VOMDTLJZDHMZLC-UHFFFAOYSA-N 482.558 3.634 0 40 JHAB CC(C)c1nn2c(=O)cc(CSc3nnc(NC(=O)c4cccs4)s3)nc2s1 20983552 QHUPGSWHLSECIP-UHFFFAOYSA-N 450.596 3.732 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)cc2)cc1 22271646 ICJBLECMSGJQKT-DEOSSOPVSA-N 496.585 3.790 0 40 JHAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(CC)CC3)c(O)n2n1 22854441 MUVDNQMRRWRROY-INIZCTEOSA-N 450.406 3.548 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCN(Cc2ccccc2)CC1 22921188 ANONKCYVOGEEKP-DEOSSOPVSA-N 464.614 3.743 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc(Cl)ccc1OC(F)F 25247590 RAPFUVPYDDNNKY-UHFFFAOYSA-N 487.883 3.878 0 40 JHAB C[C@]12CCC(=O)N1[C@@H](C(=O)NCc1cn(-c3ccccc3)nc1-c1ccc(F)cc1)CS2 26319956 CSUMCKQEQMKRIW-YKSBVNFPSA-N 450.539 3.749 0 40 JHAB COc1ccc(-n2ccc(=O)c(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)n2)cc1 28292766 HWSXJOVKOFYLMD-HXUWFJFHSA-N 452.580 3.650 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 32640143 GBRCJCUFWLHBIC-RTBURBONSA-N 464.012 3.670 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c4cccnc34)cc2)C[C@@H](C)O1 32666030 QFRMVVLLZQXWQL-HZPDHXFCSA-N 489.981 3.704 0 40 JHAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1)Nc1ccc2c(c1)OCO2 33265048 COYCUQOBBMYGRU-UHFFFAOYSA-N 476.514 3.855 0 40 JHAB CC[C@@H](C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12 34860136 YGMYTKXHMSPZCP-CQSZACIVSA-N 451.552 3.969 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)C(C)C)cc1 35317516 LQSTUTXRLJHXLO-HXUWFJFHSA-N 471.558 3.821 0 40 JHAB Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)nc23)c1 35425410 DMEGBBDQJGVYPN-UHFFFAOYSA-N 483.484 3.821 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 40400302 MTGXYTRGKZROJH-CQSZACIVSA-N 487.438 3.914 0 40 JHAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077489 GGCYBYWVFGXQGO-UHFFFAOYSA-N 498.971 3.960 0 40 JHAB O=C(C1CCCCC1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077501 MTXMMAGKZWBYCK-UHFFFAOYSA-N 472.014 3.696 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)cc1 44900998 SEUYEZIVWBFVJB-UHFFFAOYSA-N 460.502 3.875 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478399 RXLLJHPZSFDDFS-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB COC(=O)C[C@@H](NC(=O)CCCc1nc(C(C)(C)C)no1)c1cccc(Br)c1 58003372 UCNSCQRQAYLJKF-OAHLLOKOSA-N 452.349 3.873 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1 58176659 PXVOAVZLJGGEEZ-UHFFFAOYSA-N 456.546 3.644 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 59306120 LVRJRWBRUNMNFB-SQWSFHKJSA-N 456.926 3.591 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 67689484 HXNDRABHAZXEEU-UHFFFAOYSA-N 491.931 3.680 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689697 PZCPQAWLZDACNC-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1CCc2ccccc2C1 89420201 RLCIQFFPGQFUQO-QGZVFWFLSA-N 491.009 3.645 0 40 JHAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 96887445 AEHCVKJUNCYBFV-CYBMUJFWSA-N 461.448 3.728 0 40 JHAB O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1)OCc1ccccc1 149437670 MFIQUVPEDBEEQB-XMMPIXPASA-N 460.530 3.774 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218442240 JIXFFOIWDGJEHI-QZTJIDSGSA-N 454.903 3.531 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccccn2)cc1OC 222885374 YZCSWWRCMGTMSU-SFHVURJKSA-N 465.525 3.514 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224048697 VKIDNRZLLOWFOV-INIZCTEOSA-N 469.003 3.651 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224654341 BXNDCJXNUQERLK-FQEVSTJZSA-N 487.666 3.694 0 40 JHAB C[C@@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224830293 GAFVMFMOCHBNEI-ZDUSSCGKSA-N 462.971 3.822 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)c2)cs1 226089726 GVEMIRYOFVPVED-UHFFFAOYSA-N 472.592 3.825 0 40 JHAB CCCC[C@]1(C(=O)OC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230756 YFKMWPLFZUWMLH-IFOBJOEFSA-N 466.509 3.580 0 40 JHAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)CC2)cc1 257262793 LMYHPJDPQHOYKK-UHFFFAOYSA-N 472.593 3.744 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408558617 RYYBOIDIWAGRRM-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1OC 408594906 RBPWFCKBOABENW-SNVBAGLBSA-N 466.865 3.682 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1)c1ccc(Br)cc1 408671993 UUIRYDOSJBQNDG-FLXYZCAYSA-N 498.329 3.625 0 40 JHAB COc1ccc(CCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 408706253 YRFALGWJOXJFJO-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)Nc1ccccc1N1CCOCC1 409209764 ILKZOWANAAAMCV-FYJGNVAPSA-N 462.531 3.680 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 409247952 IXANOQBRIJTKAR-UHFFFAOYSA-N 495.620 3.628 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2ccc(O)c(C(C)=O)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524731888 NWRWKOVAPYIWNK-SFHVURJKSA-N 497.500 3.749 0 40 JHAB biogenic Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 585265809 VCFRAYLPOMLXST-UHFFFAOYSA-N 464.591 3.764 0 40 JHAB Cc1cc(C(=O)N2CCC3(CCCCOCCN(C)Cc4ccccc4OC3)CC2)nn1C 643579985 NRGPCDNOWAUQEH-UHFFFAOYSA-N 454.615 3.662 0 40 JHAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)n1 1848355806 RRNNQBJXUQTTIO-HXUWFJFHSA-N 471.540 3.949 0 40 JHAB COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 927549 JJWBOEBTINVDCI-UHFFFAOYSA-N 459.554 3.626 0 40 JHAB COc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 3240648 DRLQPQVCXSGNKU-FQEVSTJZSA-N 477.542 3.761 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1 3468528 DPAXKTACMLAAAP-UHFFFAOYSA-N 478.570 3.644 0 40 JHAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1Cl 6287933 HWDSBVDUHHRENR-UHFFFAOYSA-N 453.395 3.881 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cc(C)n(Cc2ccco2)c1C 8755250 WWROXDQDPXRIPD-HYGBKTPJSA-N 484.622 3.591 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)n2C)c1 8772334 JENFEAUDIYCXKP-SFHVURJKSA-N 458.609 3.543 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1Br 8843609 XKFMKOGBSBDFAV-IBGZPJMESA-N 476.327 3.742 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)C(=O)[C@@H]2C)cc1 9252494 UCNRIVGZZWQQAR-MHECFPHRSA-N 465.550 3.827 0 40 JHAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9302382 ULSQMQFSHAVWNI-UHFFFAOYSA-N 467.639 3.714 0 40 JHAB Cc1c(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9305388 ZLMITXIHNQFGLV-QGZVFWFLSA-N 483.517 3.890 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2F)CC1 9434339 LZCPYNLVFUEDIX-UHFFFAOYSA-N 498.580 3.836 0 40 JHAB CCN(C(=O)COc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)[C@@H]1CCS(=O)(=O)C1 9453988 SPDCUDMFBXWSHC-MRXNPFEDSA-N 491.949 3.653 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCCCC3)ccc2N2CCOCC2)cc1 9491189 OTGUDAFGGDTTDQ-UHFFFAOYSA-N 473.595 3.851 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1 9579070 WJZMWERLYIDYGV-UHFFFAOYSA-N 478.549 3.537 0 40 JHAB O=C(NC1CCCCCCC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 9591584 VOPDNXIZBQSRRY-ZWKOTPCHSA-N 456.033 3.863 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)N1CCCc2ccccc21 9840419 KHYVRBDARCITFF-UHFFFAOYSA-N 464.543 3.648 0 40 JHAB COc1ccc(CNC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1OC 9952023 MQYMFIMRLVZSTJ-UHFFFAOYSA-N 471.513 3.816 0 40 JHAB Cc1ccc(NC(SCc2ccc([N+](=O)[O-])cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974108 VPKSFRIEICKQBE-UHFFFAOYSA-N 454.508 3.819 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1OC 10004018 ACNQXZWNVARADP-UHFFFAOYSA-N 468.564 3.614 0 40 JHAB COc1ccc(CCNC(=O)c2cc3cccnc3n(Cc3ccccc3F)c2=O)cc1OC 10188145 XEYRLPAYHJGTJF-UHFFFAOYSA-N 461.493 3.574 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10774313 UMNQJUYMGDWTAR-OAQYLSRUSA-N 474.026 3.613 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)c4nc5ccccc5c(=O)[nH]4)cc3C2=O)cc1 11171958 GHINUTXHDTWJHE-CQSZACIVSA-N 496.479 3.600 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3c(Cl)cccc3C(F)(F)F)C2=O)cc1OC 11591020 XGRADGYFZQZUGZ-FQEVSTJZSA-N 485.846 3.782 0 40 JHAB O=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCCC1CCN(Cc2ccccc2)CC1 12389430 UQPKUWCHHCJCSB-UHFFFAOYSA-N 473.621 3.654 0 40 JHAB biogenic CC1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(Cl)cc2)CC1 12533625 ATSPDDKGORSPGM-JOCHJYFZSA-N 459.999 3.969 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)cc1 12536014 QJLHFFBYELZWDE-QHCPKHFHSA-N 453.564 3.529 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@@H]1CC(=O)N1CCN(c2ccccc2O)CC1 12563739 KXKVIOOIMSAWJP-GOSISDBHSA-N 451.470 3.563 0 40 JHAB CCn1c(SCCCOc2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12603552 RSSAKTANUSWELF-UHFFFAOYSA-N 491.635 3.647 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12660375 MIROWPOOLBEIDX-CALCHBBNSA-N 471.019 3.851 0 40 JHAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12730186 GPGZTAWYHHUXTM-UHFFFAOYSA-N 495.935 3.739 0 40 JHAB O=C(COc1ccccc1Br)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 12753019 CDTRULZLQLGZLH-BOPFTXTBSA-N 479.327 3.820 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)C1 12847488 JDUSWMFZMSAGGP-BPQIPLTHSA-N 450.461 3.959 0 40 JHAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12876743 PDZSFJNRVKVJDN-UHFFFAOYSA-N 466.403 3.871 0 40 JHAB C[C@@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)N1CC(=O)Nc2ccccc21 12991917 XILDXKSDYPOZSD-OAHLLOKOSA-N 454.548 3.925 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 13011686 IEJGACWLYGAHGN-RDPSFJRHSA-N 455.624 3.502 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccc(Br)cc1)(C3)C2 13070519 GXJQPARDGJNBBX-JNPCQWKZSA-N 463.372 3.794 0 40 JHAB Cn1c(=S)n(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21 13073640 RPCGBMOMEXEOMJ-UHFFFAOYSA-N 470.542 3.692 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500482 ACRQJQACHWCXBG-HSZRJFAPSA-N 494.621 3.847 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 13500571 HZVWZAUIFNMILT-VWLOTQADSA-N 492.599 3.901 0 40 JHAB COc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)c(OC)c1 13579822 XDWAMRLAAVQHLE-RTBURBONSA-N 452.532 3.890 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)n1 14006978 WQLQIQYXAHOPPN-OAHLLOKOSA-N 460.943 3.954 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C1CCN(C(=O)c2cccs2)CC1 14094338 WUIWWDSQFRLCSR-UHFFFAOYSA-N 466.563 3.585 0 40 JHAB O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14183451 GLPHOTGNBKMCPJ-UHFFFAOYSA-N 468.984 3.627 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccccc1CN1CCCC1 14247123 CWFRDSJILKPCBJ-UHFFFAOYSA-N 460.504 3.605 0 40 JHAB CC(C)(C)c1ccc(C(=O)NC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1 14921042 JGXCPHUZFMAUPC-BPUGDSSMSA-N 464.949 3.881 0 40 JHAB CC(C)[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)N2C1=O 15783363 XTWVJNFXMGLRTG-QFIPXVFZSA-N 479.581 3.522 0 40 JHAB O=C(N[C@H](CC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1)c1ccccc1Cl 15981620 XLQNMWRPMSZBPJ-OAQYLSRUSA-N 465.937 3.779 0 40 JHAB O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C/c1ccco1)NC(=O)c1ccccc1Cl 16185291 VVNGLNVDYKFRMY-UNOMPAQXSA-N 450.834 3.501 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(Cc3ccccc3)C(C)(C)C)CC2)cc1 16428099 STTZLOXKZZKBNB-UHFFFAOYSA-N 457.640 3.519 0 40 JHAB CCN(CC(=O)NCc1cccs1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 16563088 MRKOFNRZRSUFHP-GOSISDBHSA-N 456.593 3.719 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)cc1 20492850 OCUKSWGDFFBWLV-UHFFFAOYSA-N 495.601 3.971 0 40 JHAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1 20573972 CYOUPYOYOUQQRY-AREMUKBSSA-N 475.545 3.730 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)Nc1ccc(F)cc1 20573980 RRBIOGXFLYIYHB-XMMPIXPASA-N 465.481 3.883 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12 20675415 UDKBLNLGECMRIC-RTWAWAEBSA-N 467.522 3.675 0 40 JHAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)c2)CC1 20836189 MFHVVPXCXZDFMG-UHFFFAOYSA-N 483.040 3.713 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1=O 21347864 VHRSUXJGVDTXDQ-SFHVURJKSA-N 455.580 3.598 0 40 JHAB O=C(NCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1F 22243263 DIFHBGQLJLEYSV-UHFFFAOYSA-N 469.454 3.838 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1 22524023 FGBRNLMYRLKTJE-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB O=C(CN1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)Nc1ccccc1Cl 22915417 DFWAOHYMEAXJFW-UHFFFAOYSA-N 490.789 3.909 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 23038480 GFDICDZSHPHQGU-UHFFFAOYSA-N 487.528 3.891 0 40 JHAB COc1ccc(CSc2nnc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)cc1 23555574 BSYZBFKPXPZAPA-GFCCVEGCSA-N 496.661 3.606 0 40 JHAB CCOc1ccc(-n2ncc(C(=O)O[C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)c2C)nn1 23571519 FGKAMRMLOKCPER-GOSISDBHSA-N 478.553 3.544 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 24118321 JQIGTOHMXAIIPV-UHFFFAOYSA-N 471.557 3.569 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2cccs2)N(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 24601920 YLELPKNCEJLKSB-HXUWFJFHSA-N 487.647 3.610 0 40 JHAB Cc1cccc2c(=O)n(CCCC(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cnc12 24618884 KXQVHIUEBCXBKD-UHFFFAOYSA-N 472.511 3.848 0 40 JHAB NC(=O)[C@@H]1C[C@@H](O)CN1c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCCC3 24773287 HGKNPCZCDHJFKC-CJNGLKHVSA-N 475.039 3.941 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cc(C)nc2c1c(C)nn2C 26739000 VXJMVHCVVAXUCI-UHFFFAOYSA-N 495.561 3.655 0 40 JHAB Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4Cl)CC3)cc2s1 26746134 MXOHSXRNHYQNPE-UHFFFAOYSA-N 450.973 3.693 0 40 JHAB O=C(NCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OCc1ccccc1 27437084 SWMVJSGYBKUJEQ-DEOSSOPVSA-N 463.578 3.659 0 40 JHAB COc1cccc(-n2ccn(CN3CCCc4cc(S(=O)(=O)N(C)C)ccc43)c2=S)c1 32803786 VXNJBAODNAFFQW-UHFFFAOYSA-N 458.609 3.677 0 40 JHAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@@H](O)COc2cc(Cl)ccc2Cl)C1=O 32855886 CUVAMUGIEOYQOV-IVZQSRNASA-N 465.333 3.525 0 40 JHAB CC(C)[C@@H](NC(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc2c(c1)OCCO2 32889543 QBQNQPYMMQBQQE-XUZZJYLKSA-N 457.546 3.667 0 40 JHAB CCN1CCN(Cc2ccccc2CNC(=O)c2cc(-c3ccco3)nc3onc(C)c23)CC1 32915644 JLSVVZWBKKCAIE-UHFFFAOYSA-N 459.550 3.859 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)CC)c(O)n2)cc1 35378036 KUVNTXFBNIPTQO-UHFFFAOYSA-N 453.524 3.722 0 40 JHAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1)c1ccccc1 36384370 BSPAXLYVDMQAIL-KRWDZBQOSA-N 452.532 3.996 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 38771690 DYMUYONJEBPMGT-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB CCN(CC(=O)N[C@@H](C)CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 39985891 SOONFQJICVYGRZ-INIZCTEOSA-N 453.402 3.597 0 40 JHAB O=C(Nc1cccc(OCC(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1)c1ccco1 40150292 MAVCNSOMQNPUPD-UHFFFAOYSA-N 482.924 3.836 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1 40155121 IJQCUROWCNTBFM-UHFFFAOYSA-N 464.499 3.879 0 40 JHAB Cc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c1C 41077435 LHQGNEXTJVPUSO-UHFFFAOYSA-N 480.619 3.846 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 44842981 WDMXVJBZJABIPK-UHFFFAOYSA-N 476.614 3.904 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1cc(F)ccc1Cl 51357908 QZLMSPKSHLKQKQ-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB O=S(=O)(N[C@@H]1CCCC[C@@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 58085848 QQYNBGDRAKCUCB-YADHBBJMSA-N 451.995 3.891 0 40 JHAB CCOC(=O)C1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)CC1 67207473 PXPNTKLXVLOOER-UHFFFAOYSA-N 487.354 3.769 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)[C@H]2CCCc3ccccc32)CC1 69559463 HKYPPWLONHDMGZ-DEOSSOPVSA-N 498.693 3.918 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2ccccc21 100873343 AHHQCSBJXVKVTL-IZHYLOQSSA-N 487.647 3.901 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccc(Br)cc4)[C@H](c4cccnc4)[C@H]3C2=O)cc1 100880379 FFBHEJYHCCZFAR-NJYVYQBISA-N 480.318 3.904 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223160946 OMEPSBWIKQRKME-BJKOFHAPSA-N 492.601 3.653 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C(=O)NCCO)c2ccccc2)cc1 223567194 GAZQFMDWSXIBTP-RUZDIDTESA-N 466.965 3.770 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223581915 PWSBEQAILLJGSY-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223832366 BEYAYNHVHIJUAX-QGZVFWFLSA-N 469.969 3.660 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 224040745 GIECRHWRYFMYCN-HXUWFJFHSA-N 465.015 3.694 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccccc3Cl)s2)cc1 224257713 CXRVIKUIAKCQIC-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)N(C)Cc2nc(-c3cccs3)no2)S(C)(=O)=O)c1 224388109 QRRQMSDSOPAWFL-UHFFFAOYSA-N 462.597 3.620 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccc(OC)cc1 224601172 BFRWHKOUWBMXOC-UHFFFAOYSA-N 456.520 3.573 0 40 JHAB Cc1ccccc1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224643917 VSZPUXXKHYDAOP-UHFFFAOYSA-N 452.576 3.908 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccccc1 225024966 APIGDQYWXSSBLW-UHFFFAOYSA-N 497.598 3.751 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225096370 MIRPZKBMUWMLGV-HSZRJFAPSA-N 473.639 3.566 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3OC)ccc21 225096908 UQPHJZXPPYTTDO-UHFFFAOYSA-N 475.592 3.518 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1cccnc1)CC2=O 253398197 GSESKDDLMSGYPM-JDILOBFZSA-N 490.648 3.756 0 40 JHAB CC(=O)Nc1cccc(Oc2nccnc2C2CCN(Cc3ccnc(N4CCCC4)n3)CC2)c1 257297373 RGYZMVJICLAKKC-UHFFFAOYSA-N 473.581 3.997 0 40 JHAB CCOc1ccccc1N(CCCC(=O)N[C@H](C)c1cc(OC)ccc1OC)S(C)(=O)=O 260805424 CTEPPZPTABYIPA-QGZVFWFLSA-N 464.584 3.526 0 40 JHAB CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC(C)C)cc1 408576795 MYZQYWHYXAOMGU-UHFFFAOYSA-N 487.354 3.650 0 40 JHAB Cc1nnc(S/C(=C\c2cc(Br)c(I)o2)C(=O)O)o1 408630544 BJBIZPUWPAJQRG-CLTKARDFSA-N 457.043 3.556 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 409025285 SRGASSFTRHYEDG-UHFFFAOYSA-N 473.595 3.553 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C)c1C 409061180 XTRFSSXDDLDUHV-UHFFFAOYSA-N 481.622 3.958 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2)cc1 409104301 HJIAJADJPDMGNB-BUVRLJJBSA-N 498.539 3.852 0 40 JHAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccccc1F 585263498 ZULFTTLQTNVDCO-UHFFFAOYSA-N 467.449 3.869 0 40 JHAB CCCn1nccc1C(=O)N1CCN(C(C)C)CCCN(C(=O)COC)c2cc(Cl)ccc2C1 643565255 GLUUXXXYZLHXBE-UHFFFAOYSA-N 490.048 3.682 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(F)cc1F)CC2 643581766 YLWIYPVASDBLJC-CVDCTZTESA-N 479.612 3.785 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c(=O)oc12 901999 UVNGBWDBWQAGSJ-HNNXBMFYSA-N 456.520 3.617 0 40 JHAB COC[C@H](C)OC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2341486 KNYIIERZGWADES-HNNXBMFYSA-N 464.522 3.618 0 40 JHAB CC(=O)Nc1ccc(OCCCNC(=O)C(=O)c2c[nH]c3ccc(Br)cc23)cc1 2570391 YQWDHHYGBXOLGJ-UHFFFAOYSA-N 458.312 3.657 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)c(F)c1 2646596 NSDDXNNTUYWFDR-UHFFFAOYSA-N 474.485 3.566 0 40 JHAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccccc1OCC 2690916 QWLGGXGYPBXKHW-FQEVSTJZSA-N 496.944 3.523 0 40 JHAB O=C(NC1CCC(NC(=O)c2ccc(Br)o2)CC1)c1ccc(Br)o1 3147267 GXALMJJNTSMMJG-UHFFFAOYSA-N 460.122 3.869 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)NC1CCCCC1 3273393 LKIYNBDOHPSUCL-UHFFFAOYSA-N 491.009 3.693 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)Nc3ccc(F)cc3)c1)CC2 3336323 ZJWPRVXUINSDDI-UHFFFAOYSA-N 470.522 3.842 0 40 JHAB COc1ccc(NC(=O)[C@H](C)N(Cc2ccccc2F)C(=O)Cn2nnc3ccccc32)cc1 3772741 GAUWZJGZBSYCPU-KRWDZBQOSA-N 461.497 3.635 0 40 JHAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc12 8727177 KGABDPWPLJEIRB-UHFFFAOYSA-N 457.943 3.948 0 40 JHAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1N1CCN(C(C)=O)CC1 8832544 NDOMYYQAFCVZNJ-JXMROGBWSA-N 458.356 3.778 0 40 JHAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NC[C@@H]3CCCO3)c2)cc1 8861319 JQVOFEIWLSRRIJ-DEOSSOPVSA-N 480.586 4.000 0 40 JHAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(COc2ccccc2)o1 8896258 GJRLEQSXOWPAPJ-UHFFFAOYSA-N 467.481 3.999 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)NCCc1cccs1 8938465 DDFZOPUUNDUPOS-OAHLLOKOSA-N 464.012 3.741 0 40 JHAB O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)Nc1ccc2c(c1)OCO2 9125254 NXWAJSWMUXNEJM-UHFFFAOYSA-N 485.525 3.552 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)sc2c1CCCC2 9293030 NUWAKWXAHCDWKS-UHFFFAOYSA-N 468.579 3.968 0 40 JHAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 9412018 IDGWRWIBEWJLPF-LVXARBLLSA-N 477.467 3.899 0 40 JHAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)Nc1ccccc1 9459857 MNBIFURDUNJFQD-UHFFFAOYSA-N 469.545 3.858 0 40 JHAB Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC(C)C)cc2)n1 9467433 MZMZKYSGBFXYOC-UHFFFAOYSA-N 498.605 3.550 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)CC1 9469215 RICCIKFJVFCYIG-UHFFFAOYSA-N 463.607 3.653 0 40 JHAB C[C@H](NC(=O)CN(C)CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1 9469633 LBZDQQYFZZKLBZ-INIZCTEOSA-N 479.408 3.578 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 9492205 SXEKRKXXIWLJKU-UHFFFAOYSA-N 452.576 3.952 0 40 JHAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9499171 RDIUHDZSTJBEHK-FIPFOOKPSA-N 467.525 3.937 0 40 JHAB Cc1nc(-c2cccc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)c2)cs1 9516034 BZBBPNCLYZMWJQ-LJQANCHMSA-N 457.577 3.828 0 40 JHAB Nc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1 9518189 IFGGIVYHHWBIHJ-UHFFFAOYSA-N 481.484 3.767 0 40 JHAB O=C(Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccccc21)Nc1ccc(Oc2ccccc2)cc1 9616888 RMTKFAJGABJTBZ-QFIPXVFZSA-N 471.513 3.773 0 40 JHAB COc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 9631764 OEPZVWHSLJOZPU-UHFFFAOYSA-N 497.573 3.594 0 40 JHAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9647662 MTAWXPCGCQTSOJ-LBPRGKRZSA-N 453.593 3.913 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9933924 YEHSMJKJHQFZPJ-HSZRJFAPSA-N 487.512 3.848 0 40 JHAB C[C@@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)Nc1ccc2c(c1)OCO2 9947147 TWTCBAXRJKOGFN-MRXNPFEDSA-N 499.552 3.941 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)c1 9955284 UGIVQGWNDQDNLA-NRFANRHFSA-N 463.575 3.558 0 40 JHAB Cc1cccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 10110738 SEJIPAMWBCVDKW-UHFFFAOYSA-N 498.576 3.850 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 11067568 YCIIPBQPRHYQQE-ZDUSSCGKSA-N 482.890 3.993 0 40 JHAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)c2C)cc1 11372157 NDGCGTCXVDLFCL-BUHFOSPRSA-N 467.591 3.864 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccc1N1CCCC1=O 11446730 HENDILWTJLABPQ-QGZVFWFLSA-N 455.942 3.966 0 40 JHAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NCc1nnc2ccc(C(F)(F)F)cn12 12748874 IKWJXSFDRJXFEA-UHFFFAOYSA-N 469.423 3.587 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O)c1ccccc1 12751427 LPXGOQKXZHSPRU-CRYYWNKWSA-N 488.519 3.722 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)cc1 12846210 ASPNDQZACMBHFS-OAQYLSRUSA-N 458.580 3.902 0 40 JHAB C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)C1=O 13000772 NJUPZMAWSRHVSG-INIZCTEOSA-N 452.507 3.601 0 40 JHAB CCn1cnc2c1c(=O)n(CC(=O)OCc1ccc(-c3ccccc3)cc1)c(=O)n2Cc1ccccc1 13063193 AZQAONIUZGGLJQ-UHFFFAOYSA-N 494.551 3.838 0 40 JHAB Cc1c(Nc2ccc(CNC[C@H]3CN(CC(C)C)CCO3)cc2)c(=O)n(-c2ccccc2)n1C 13113298 CXXLRUMAEPMQLV-VWLOTQADSA-N 463.626 3.674 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498773 VBKBLJPPBPUEKD-DEOSSOPVSA-N 494.571 3.708 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499144 HODNRQGUGRDCLC-XMMPIXPASA-N 492.580 3.687 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2ccccc2OC)cn3C2CC2)CC1 13686991 JHVGGYZWBMSXHL-UHFFFAOYSA-N 492.595 3.599 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(Cc4cccs4)n3C3CC3)ccc21 14181149 PFOPYGKKHWAWTB-UHFFFAOYSA-N 474.633 3.562 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)N1C(=O)COc2ccccc21 15019131 JVVSWEUEVQURMW-INIZCTEOSA-N 451.552 3.824 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1 15303582 ZJWKJKOFVHCUFN-UHFFFAOYSA-N 479.558 3.521 0 40 JHAB O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2 17170306 IHOVIEJZSGRYJR-UHFFFAOYSA-N 456.285 3.690 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1 18244788 XIZCUODCRSIDMH-OFAXGOBFSA-N 460.530 3.942 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1 18244791 XIZCUODCRSIDMH-YSZBQJHXSA-N 460.530 3.942 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 19930841 ZCJBURXPDVNSIY-DVECYGJZSA-N 452.576 3.771 0 40 JHAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 19931581 AMZISSCWURRVJZ-UHFFFAOYSA-N 479.440 3.740 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 19933618 PBRFFSAHZPOWTE-OAHLLOKOSA-N 468.978 3.907 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1Cl 20006285 MSRWHGIBJBRIPB-FQEVSTJZSA-N 474.966 3.886 0 40 JHAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCc1ccc(F)cc1 20021994 URGAAMXYUVIAFQ-UHFFFAOYSA-N 454.523 3.581 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 20111692 BZLDJKCUBKDBEP-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)cc1 20574196 NVNQVKSDKNSFOH-VWLOTQADSA-N 477.517 3.752 0 40 JHAB CCN(Cc1cccc(F)c1)C(=O)[C@H](CCSC)NS(=O)(=O)/C=C/c1ccccc1 21931038 SBHDAYKBMPZDJU-AXDNMFEOSA-N 450.601 3.886 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 22380511 JKAAPBSQFVBICW-IBGZPJMESA-N 451.386 3.651 0 40 JHAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1ccc(F)cc1 22536825 KYVDHURBHPFFDE-SFHVURJKSA-N 456.539 3.903 0 40 JHAB O=C(CN1CCN(Cc2ccc(Br)s2)CC1)Nc1cc(Cl)ccc1-n1cncn1 22918700 WQBCFGZMWNXLOO-UHFFFAOYSA-N 495.834 3.501 0 40 JHAB COc1ccc(CN2CCN([C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1F 22919168 ZDCPHPKEQUJUJA-FQEVSTJZSA-N 454.590 3.969 0 40 JHAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)[C@H]3Cc4ccccc4O3)cc2Cl)c1 22975125 NSDOQLVBMXQTRT-OAQYLSRUSA-N 470.934 3.938 0 40 JHAB O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 23099207 UIDGLINDVLSGDU-UHFFFAOYSA-N 497.598 3.928 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)cc1F 23990139 HCBBFLZHSDSXGE-UHFFFAOYSA-N 497.592 3.697 0 40 JHAB O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24643013 CLTVBRAEHIGHHT-RUZDIDTESA-N 471.601 3.841 0 40 JHAB O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24792722 UBOIBBSVRKLTGZ-UHFFFAOYSA-N 452.561 3.707 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1OC 25998388 UKPOJZIBXSJKEK-WMZHIEFXSA-N 470.610 3.958 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(OC)c1OC 30757722 NGJBKPKONQXBGB-NTUHNPAUSA-N 498.561 3.572 0 40 JHAB COc1cc(Nc2nc(N3CCN(c4ccccc4)CC3)c3nccnc3n2)cc(OC)c1OC 32102788 VCJSCQYJDDBJCC-UHFFFAOYSA-N 473.537 3.516 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 32727062 BNGSVQUDLUIISE-OAQYLSRUSA-N 482.581 3.611 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1F 33623860 NFIKVWDCSAACDM-AWEZNQCLSA-N 457.531 3.668 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccc(Cl)cc1Cl 33716063 KPCXVGVXMDEEQA-UHFFFAOYSA-N 459.395 3.931 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(Br)cc1F 35362251 FUWODPQAWXCOPU-UHFFFAOYSA-N 471.348 3.699 0 40 JHAB COC(=O)c1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c2c(C)cccc2n1C 35844228 FJSVKJPACXNSRK-UHFFFAOYSA-N 454.958 3.687 0 40 JHAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)CCc1nnc(-c2ccsc2)o1 40060418 HWWIFGHCEMPNHD-UHFFFAOYSA-N 452.458 3.681 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(Cl)ccc1C)CC(=O)N2 40400132 VRORCLZAWAFXNP-CYBMUJFWSA-N 453.886 3.548 0 40 JHAB CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 44169445 CGMUHSNJRXPSSA-BJSFGFRBSA-N 490.508 3.923 0 40 JHAB biogenic,in-vitro Cc1cc(NC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)ccc1Br 45970225 IHYGCTTVUOWBOC-UHFFFAOYSA-N 462.373 3.553 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)c1 57493515 FDRIKLCKPDWAFK-UHFFFAOYSA-N 451.479 3.503 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643263 UARDWEYZELKBJF-UHFFFAOYSA-N 499.550 3.698 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NCc1ccc(F)cc1 67291132 NOHJHSMNKKMUHU-UHFFFAOYSA-N 477.517 3.721 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2CCCc2ccccc2)cc1)c1cccs1 67896612 FLMFPCSGYJISAQ-ZJSXRUAMSA-N 450.560 3.894 0 40 JHAB biogenic,in-vitro CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 72107050 HJIKODJJEORHMZ-NNPZUXBVSA-N 494.713 3.780 0 40 JHAB in-vitro O=S(=O)(c1cccc(N(Cc2ccccc2)S(=O)(=O)c2cccs2)c1)N1CCCC1 89832648 MFDOGXKBYUTKII-UHFFFAOYSA-N 462.618 3.928 0 40 JHAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2 100946311 ZQOXZZPWMHXENN-VBKZILBWSA-N 493.979 3.991 0 40 JHAB Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc(Br)c1Cl 102529534 RNIYEEJXEJHSBB-BXFUYCDMSA-N 463.759 3.793 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C2=O)o1 107887118 UXKQFYVAQFTCBT-JAIQZWGSSA-N 499.479 3.891 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(OC)c(C)c1 222826659 YERYASBLLYSJGP-KRWDZBQOSA-N 460.581 3.845 0 40 JHAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 223181963 APAQUWHOQLJSRM-DEOSSOPVSA-N 485.650 3.606 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 223622734 MTSYJTYJZPDGLK-LSDHHAIUSA-N 470.538 3.794 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C 223730656 QVLBKGDKWYRYBP-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br 224081139 KXKSGVWKKXNAOT-KRWDZBQOSA-N 461.400 3.986 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 224440739 VVVZQSJLWHBKQT-AWEZNQCLSA-N 478.621 3.632 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 224687896 GCPAKQUWVDXJCJ-UHFFFAOYSA-N 469.651 3.918 0 40 JHAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)N1CCN(c2cccc(Cl)c2)CC1 225741470 KVLMNLDOVFEPOV-UHFFFAOYSA-N 460.759 3.766 0 40 JHAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1 257205197 AYAQRRZYJRLYDR-HXUWFJFHSA-N 471.540 3.949 0 40 JHAB NC(=O)CC1(COc2cccc(Cl)c2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 257291780 QIPBJDIKKALVOA-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB CN1C(=O)C2(CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)C[C@H]1Cc1ccccc1 257307041 SWYZWYDJQVBRDG-JOCHJYFZSA-N 456.546 3.965 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 408581696 ADTATNWHLUDWRS-CQSZACIVSA-N 468.959 3.611 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 408615536 QIXBIIUQKUBWIL-SFHVURJKSA-N 461.493 3.756 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 408654690 GJVDNDHLOOBAAF-OFAXGOBFSA-N 460.530 3.887 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1NC(=O)CC 408698857 SGZJSHSFQDMHQM-UHFFFAOYSA-N 485.528 3.964 0 40 JHAB O=C(O)COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1I 408820151 VPUUCKKXYSETRJ-DHDCSXOGSA-N 481.267 3.996 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)sc2c1CCCC2 409123806 IROGFSHHLNFXOG-UHFFFAOYSA-N 464.609 3.942 0 40 JHAB CCc1ccccc1NC(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409377298 HRBDALWDUUGIDC-UHFFFAOYSA-N 486.981 3.948 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(OC)ccc3OC)cc2)cc1 409388089 BZCZKALLAWMKRB-UHFFFAOYSA-N 486.546 3.921 0 40 JHAB CC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)=C1C(=O)N(C)C(=O)N(C)C1=O 575443727 KUWQKFNHXWMNLQ-UHFFFAOYSA-N 460.534 3.512 0 40 JHAB O=C([C@@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 588107285 DPURLWQJCFJFPH-HZPDHXFCSA-N 470.451 3.913 0 40 JHAB Cc1c(C(=O)Nc2cc(NC(=O)CN3CCCC[C@@H]3C)ccc2F)cnn1-c1ccccn1 614671245 PTYRAJHJWCLYGS-INIZCTEOSA-N 450.518 3.780 0 40 JHAB CCCc1cc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)N(CC(C)C)C3=O)on1 2037873374 FKVMESVSVAVVIP-GGAORHGYSA-N 453.583 3.840 0 40 JHAB CC(C)c1nnc(NC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)s1 2037879508 AJASGGGRLMBDID-UHFFFAOYSA-N 485.654 3.604 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccccc1N1CCOCC1 2647340 UELNGVIRALGYDU-UHFFFAOYSA-N 493.585 3.536 0 40 JHAB CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1cccs1 3221230 XAASBWRWRFUMIG-UHFFFAOYSA-N 494.978 3.787 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nncn2-c2ccc(OC)cc2)sc2c1CCC2 3285668 ZZLUFKWVUATMQF-UHFFFAOYSA-N 458.565 3.734 0 40 JHAB COc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)cc1 3302816 UZKOYZUORFATDL-KRWDZBQOSA-N 465.527 3.875 0 40 JHAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3447812 GGLZFIBMWHCCMS-UHFFFAOYSA-N 493.301 3.741 0 40 JHAB CN(Cc1cccs1)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 3455972 BCOYBOUTOCPUQB-UHFFFAOYSA-N 492.648 3.723 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)C1CCC(C)CC1)C(=O)NCCCN1CCN(c2ccccc2F)CC1 4762800 INDJOAMIQUHIKA-FQQJKYKHSA-N 474.665 3.811 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6462014 HWGVHUDUZUWRCC-HXUWFJFHSA-N 497.596 3.652 0 40 JHAB CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cc(C)ccc1OC 6501292 MXGNSYDSGBAIGV-GOSISDBHSA-N 482.585 3.675 0 40 JHAB CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCCOC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789180 CEFJHWYCWVDKTC-MMTVBGGISA-N 491.588 3.643 0 40 JHAB biogenic COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)c(F)c1F 8831058 IBUQIADVSVWQSZ-UHFFFAOYSA-N 452.227 3.844 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3CCCCC3)cc2)cc1 9096905 NMGVVVOTFVENON-UHFFFAOYSA-N 460.596 3.986 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccccc2)cc1 9185162 DPOATQXCXXGBFZ-NAVOZUGXSA-N 450.498 3.512 0 40 JHAB COc1ccc2c(C)c(CC(=O)N3CCN(c4nsc5ccccc45)CC3)c(=O)oc2c1C 9341054 MPXVVBNYEXSDCK-UHFFFAOYSA-N 463.559 3.919 0 40 JHAB CCn1cnnc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 9412978 ZEBOEJZFPNLTHF-UHFFFAOYSA-N 455.609 3.899 0 40 JHAB COc1ccc(C)cc1NC(=O)CNC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 9444972 PXYVFFJRBOXLLJ-UHFFFAOYSA-N 496.976 3.850 0 40 JHAB CCn1c(SCC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)nnc1-c1cccs1 9493642 XXYDPYDKOLIBRH-UHFFFAOYSA-N 474.652 3.994 0 40 JHAB Cc1nc(-c2ccc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cs1 9579893 HYCCELHIVVIPRJ-UHFFFAOYSA-N 455.605 3.876 0 40 JHAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)n2)cc1 9591853 YXOLSLWZCSJFCR-UHFFFAOYSA-N 450.973 3.822 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)cc1 9712471 PXQRGVNTUNHNMC-ZDUSSCGKSA-N 493.010 3.651 0 40 JHAB O=C(Nc1ccnn1Cc1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9730245 DMOKWWCGVYXWSZ-UHFFFAOYSA-N 458.543 3.935 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1 9750679 QBDUTYVLNYCYFN-OAHLLOKOSA-N 493.541 3.839 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ncc(-c2ccc3c(c2)OCO3)n1C 9805821 IHRSWTNORBGJJS-SFTDATJTSA-N 472.545 3.995 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1-c1ccc(F)cc1)N1CCCCC1 9833423 ZUIYTAZIAXAPBY-HNNXBMFYSA-N 495.584 3.854 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1 9933329 BXWBDXXFOFUHER-VWLOTQADSA-N 474.561 3.759 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)NC(=O)NC1CCCC1 9988266 VGAIZHAXVXZSGT-UHFFFAOYSA-N 456.955 3.900 0 40 JHAB C[C@H]1CN(C(=O)COc2c(I)cc(Cl)c3cccnc23)C[C@H](C)O1 10276139 BXSRTCRELRZLLY-QWRGUYRKSA-N 460.699 3.507 0 40 JHAB COc1c(C[C@H]2CC(CNCc3cccc(C(F)(F)F)c3)=NO2)cc2c(c1OC)OCO2 12418044 LNILFWUOUPSEQT-KRWDZBQOSA-N 452.429 3.929 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC 12493335 XOCUGTYCRTWDKC-WUXMJOGZSA-N 468.535 3.563 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2Br)c1 12546152 XAULMNBZFIICJC-UHFFFAOYSA-N 452.374 3.552 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 12752190 RFOUQPDCPCUTII-NRFANRHFSA-N 476.533 3.986 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)cc2)C[C@@H](C)O1 12760813 XZXMBAIHPGHKFD-QEEYODRMSA-N 464.584 3.591 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12784095 RBXXENOYQFLABG-UHFFFAOYSA-N 462.369 3.611 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1nn3c(=O)cc(C)nc3s1)CC2 12807005 SILGIRWIWBRNKA-OAQYLSRUSA-N 454.577 3.686 0 40 JHAB COc1ccc(-c2nnc([C@H](C)Sc3nc(C4CC4)nc4c3c(=O)[nH]c(=O)n4C3CC3)o2)cc1 12817491 HSWRSCLZRLARCQ-NSHDSACASA-N 478.534 3.604 0 40 JHAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12937145 SEWLXBKARJDZJO-UHFFFAOYSA-N 450.944 3.516 0 40 JHAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 13001607 DKCPKHFVNYXFRV-UHFFFAOYSA-N 474.623 3.589 0 40 JHAB O=S(=O)(c1ccc2c(c1)N(Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN21)N1CCOCC1 13146153 KCLLYOPKZAEADH-OAQYLSRUSA-N 468.406 3.961 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 13497071 NEZYMEZCPMHSJO-VWLOTQADSA-N 463.582 3.869 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1cccs1 13505930 SWHBGXBYQFCEFL-JOCHJYFZSA-N 458.605 3.893 0 40 JHAB Cc1ccc(CCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 13670668 UAOCROHZUCBHFN-UHFFFAOYSA-N 453.402 3.581 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1Cl 13856511 PONOLKVSKOJVQO-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4c(F)cccc43)cc2)C[C@@H](C)O1 14240569 BOUGTJLXGJYSAL-SXGZJXTBSA-N 464.584 3.591 0 40 JHAB O=C(CN1C(=O)COc2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 14502416 UEHNFPWKJAPVMA-UHFFFAOYSA-N 452.514 3.640 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)C1CCN(S(C)(=O)=O)CC1 14808735 WXNVMZFGVLMANQ-UHFFFAOYSA-N 487.025 3.823 0 40 JHAB CN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C(=O)NC1=S 15227043 BSYLYZRMORQHQL-MKMNVTDBSA-N 490.766 3.810 0 40 JHAB O=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)NCc1ccc2c(c1)OCO2 15881702 MFTNPXQAYLUXNF-UHFFFAOYSA-N 498.362 3.691 0 40 JHAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)c12)OC(C)(C)CC3 16025422 GHKUMLWXBYYVNR-JOCHJYFZSA-N 451.475 3.526 0 40 JHAB biogenic O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 16050458 FNNIAFDXYNVOON-UHFFFAOYSA-N 461.971 3.804 0 40 JHAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2cc(C)ccc2C(C)C)cc1 16291103 XXGSWXCAISNBCI-UHFFFAOYSA-N 458.609 3.843 0 40 JHAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@]23C(=O)N(C)c2ccccc23)cc1 16742489 HUHORLHRLCGCLY-NDEPHWFRSA-N 466.493 3.720 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1 18082597 JJZAZFWQSASJON-ASDGIDEWSA-N 480.520 3.977 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 20574049 LWOBRJFZSPEVPW-VWLOTQADSA-N 477.517 3.752 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(CCC(=O)Nc2ccc(Br)cc2F)CC1 22934680 GWZQHGVGUVNQHV-UHFFFAOYSA-N 491.405 3.790 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C2=O 23847143 BFOCTVURINBAAG-LCSKWRJPSA-N 467.497 3.549 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccsc3)CC2)c1 23968361 VMNIWGBGXIIBAT-IBGZPJMESA-N 481.643 3.846 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1C 25480033 MMDHBRPDULJDFZ-UHFFFAOYSA-N 460.983 3.878 0 40 JHAB C[C@H](NC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccncc1 26188092 IXVPVZSDHNQFQK-AWEZNQCLSA-N 469.895 3.781 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1 29074635 HSESIKNOVBWOCX-JOCHJYFZSA-N 475.574 3.922 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)[C@@H]2CCCN(c3cnccn3)C2)CC1 29788267 XDNMHIKQNBGHBP-GGAORHGYSA-N 468.573 3.808 0 40 JHAB COc1ccc(-c2nc(COC(=O)[C@@H]3CN(C(C)=O)c4ccccc4O3)cs2)cc1OC 32727454 LUSNEGYNJUSHLL-NRFANRHFSA-N 454.504 3.685 0 40 JHAB O=C(Nc1ccccc1)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 32841770 TYPIDQQJHKZHLM-IBGZPJMESA-N 454.958 3.569 0 40 JHAB COc1cc(CN(C)C(=O)CN2CCN(C(=O)c3cccs3)CC2)ccc1OCc1ccccc1 35362689 NIPKSMWJZLCRHF-UHFFFAOYSA-N 493.629 3.752 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)CC2=O)cc1 35900478 PALNRDLUJQCCEN-MQQADFIWSA-N 490.556 3.969 0 40 JHAB CCOC(=O)c1ccc2[nH]c(CSc3nnc(COc4ccccc4)n3C)cc(=O)c2c1 41077338 MDIJHVGMRIQMOB-UHFFFAOYSA-N 450.520 3.705 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc(Cl)cc1Cl 44871544 YVYAWZHBZOGLJO-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643338 XVVZOPPNKVVGJW-UHFFFAOYSA-N 458.497 3.806 0 40 JHAB Cc1ccc(C(=O)N2CCN(C(=O)N[C@H](CN3CCCCCC3=O)c3ccccc3)CC2)cc1F 58202241 RKWYWCPBHPAQIB-XMMPIXPASA-N 480.584 3.745 0 40 JHAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 67204743 FYMKAYCIMRLEFJ-HXUWFJFHSA-N 493.004 3.500 0 40 JHAB COc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1Cl 67301591 URRMXRBKHMIOET-UHFFFAOYSA-N 462.333 3.708 0 40 JHAB COC(=O)[C@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(F)ccc1F 69417373 CJXUSJYFPGCXIY-IYJBSMEOSA-N 492.544 3.573 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(I)c1 96300103 ZKFHPPZRQTWSIS-UHFFFAOYSA-N 455.292 3.652 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4c5ccccc5ccc4n3C)cc2)C[C@H](C)O1 100842390 GAMSUQKJCSQOQV-FXJMYYEJSA-N 495.626 3.932 0 40 JHAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 216312453 AZFXJGMKKPBRPY-UHFFFAOYSA-N 479.440 3.740 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222438044 OMKWTWVVXWGQGQ-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222592618 LNQJQDDHVLSXHT-JOCHJYFZSA-N 494.057 3.601 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222686937 QOOBGNYACDFWJL-FQEVSTJZSA-N 487.666 3.655 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222950026 MFMKVKOGICNORM-NRFANRHFSA-N 479.602 3.682 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223149014 VKHTXKVLXBPSGV-NRFANRHFSA-N 494.057 3.828 0 40 JHAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223171353 QWBGIAVFSAZSHP-XMMPIXPASA-N 498.982 3.997 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1 223287284 VYXJBPKYUWCPDS-JLPGSUDCSA-N 456.502 3.870 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223492201 XZVLQYFQJINARI-IBGZPJMESA-N 464.559 3.799 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1 224136835 VDQXPNPCEYQFDK-MRXNPFEDSA-N 486.594 3.514 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3ccccc3OC)S(C)(=O)=O)cc2)cc1OC 224741692 VJXBTXMRGPKYJN-UHFFFAOYSA-N 484.574 3.609 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)ccc21 225144870 QABHUTUUBDSGQT-UHFFFAOYSA-N 471.963 3.841 0 40 JHAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225247322 VVDQKJNOTSFMHU-XMSQKQJNSA-N 482.558 3.590 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)sc2c1CCCC2 225354326 JDDXNVXGCXEYAG-UHFFFAOYSA-N 485.027 3.857 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C 256028203 YJEIAORYPLLPBE-YJYMSZOUSA-N 458.536 3.780 0 40 JHAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2ccc3nccn3n2)C1 257279814 OIHUMNQKEURNFD-FQEVSTJZSA-N 460.509 3.779 0 40 JHAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccnn2C2CCCC2)cc1 257332048 XVMVTIPCDRNVCR-MCEYFSPLSA-N 465.598 3.820 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 260866566 JOPPSQQZCDMTTJ-LJQANCHMSA-N 494.057 3.665 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260921266 TWERIGRSOQIATG-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)sc2c1CCC2 408621285 OYUNCOSHCGPHGB-AWEZNQCLSA-N 480.608 3.605 0 40 JHAB COC[C@H](C)NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 408625978 XPZMXHZSSQAYEZ-SFHVURJKSA-N 453.004 3.607 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408649769 LMJPGGPAEJYKKA-ROUUACIJSA-N 452.894 3.540 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)sc2c1CCCC2 409132969 PRXTZTWFKRMTSD-UHFFFAOYSA-N 490.525 3.837 0 40 JHAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)C2)cc1 524357871 SKGPOCKEZHIGNH-INIZCTEOSA-N 487.486 3.663 0 40 JHAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCCn1cncn1)C2 643558241 AVEFHWCJDBKTGR-DEOSSOPVSA-N 474.005 3.703 0 40 JHAB COc1cccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)n1 643571385 JVPAPVSOLGAJLA-UHFFFAOYSA-N 451.567 3.624 0 40 JHAB CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1C[C@@H](c2cccc(F)c2)[C@@]2(CCCCC(=O)N2)C1 1848353135 CEEGSAVVKWIYSQ-HFZDXXHNSA-N 469.532 3.528 0 40 JHAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1 879697 HMNIDEOSLWMISB-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2 1346513 HXRWQFSHDQCELR-UHFFFAOYSA-N 453.911 3.971 0 40 JHAB COC(=O)c1cccc(NC(=O)c2c(C(=O)Nc3cccc(C)c3C)sc3nc(C)cc(=O)n23)c1 1907039 SAONTNVOXDUYCB-UHFFFAOYSA-N 490.541 3.972 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 2412085 XJQRNMYVHWTNQD-KSFYIVLOSA-N 465.502 3.851 0 40 JHAB NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 2652329 ZXGXORYJQYRNBD-UHFFFAOYSA-N 451.866 3.857 0 40 JHAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(c1=O)SCC2 2719823 IKKUROPLLCRGCA-UHFFFAOYSA-N 461.515 3.898 0 40 JHAB COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(C(F)(F)F)c1 2724018 DMTYMDNDXIOXDW-UHFFFAOYSA-N 468.432 3.620 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1OC(F)F 3283870 CARZSZCUIMFEKZ-UHFFFAOYSA-N 454.429 3.867 0 40 JHAB CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)s1 3358467 FQEWWBPDCIZFPA-HNNXBMFYSA-N 487.607 3.739 0 40 JHAB COc1ccc(-c2nnc(SCc3nc(CC(=O)Nc4ccccc4OC)no3)o2)cc1 3390261 KKUALMRJMOZFMF-UHFFFAOYSA-N 453.480 3.610 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1 3766268 LZQHDPREWFVHNX-CNSVBDKNSA-N 468.600 3.647 0 40 JHAB CCOCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6195364 IWMCVSBCVKZUHF-UHFFFAOYSA-N 475.636 3.910 0 40 JHAB COc1cc(Br)c(C[C@H](NC=O)c2ccc(OC)c(OC)c2OC)cc1OC 8652740 VNGDLTUUNAVXGZ-HNNXBMFYSA-N 454.317 3.522 0 40 JHAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3nc(-c4ccc(C)cc4)cs3)C2)c1 8715711 CWGNYTVUCCALPQ-GOSISDBHSA-N 450.516 3.906 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 8778548 AZLHIHPUJLGXSC-JOCHJYFZSA-N 491.617 3.779 0 40 JHAB CCOCCCN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789829 IBVZKUWCWKSZBD-DCFHFQCYSA-N 461.562 3.635 0 40 JHAB biogenic COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1Br 8843610 XKFMKOGBSBDFAV-LJQANCHMSA-N 476.327 3.742 0 40 JHAB CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCC(=O)Nc1c(C)cccc1C 8873510 HEPDYTQPUFXVRB-UHFFFAOYSA-N 490.589 3.771 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094892 QRFYFTHCVBKBTD-IBGZPJMESA-N 458.923 3.597 0 40 JHAB O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1 9106628 NOVYNKMRDGIXEJ-UHFFFAOYSA-N 463.416 3.973 0 40 JHAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1 9124850 AGXHLRCNXUCPAO-UHFFFAOYSA-N 493.537 3.946 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1 9125519 GTVIUXVKIWGXEQ-UHFFFAOYSA-N 464.497 3.596 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc3c(c1)OCCO3)CC2 9184221 GBJRPWBUQXIKDA-FQEVSTJZSA-N 483.565 3.596 0 40 JHAB biogenic Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c(C)c1 9248529 LFUDGJUXTJNOJQ-UHFFFAOYSA-N 482.968 3.980 0 40 JHAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)cc1 9328626 VRSRFQROEMIQGQ-ZDUSSCGKSA-N 459.959 3.526 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 9364720 NHMKJRKSYPBKTN-UHFFFAOYSA-N 460.537 3.547 0 40 JHAB COCCNC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)c(C)oc2c1 9420581 QVUGRPSICLONFA-UHFFFAOYSA-N 462.296 3.798 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cccc(C)c2C)cc1 9426981 PHAOZOWJMBHJOA-UHFFFAOYSA-N 463.559 3.792 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cccc(C)c2)cn3CC)CC1 9435547 ISZFEIRRHMGDIS-UHFFFAOYSA-N 471.598 3.834 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 9589484 OLLBVYRKJIRYRS-GOSISDBHSA-N 475.998 3.502 0 40 JHAB Cc1cccn2c(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)nc12 9596045 QDVYEYVGPXEVHZ-IBGZPJMESA-N 451.527 3.872 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1nc(-c2ccc(OC)cc2OC)cs1 9604442 WPXQMBXDPUBEPF-UHFFFAOYSA-N 498.590 3.933 0 40 JHAB CCc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9749323 NURGUYIBKJYZHA-JOCHJYFZSA-N 471.623 3.554 0 40 JHAB CCCCn1c(COC(=O)C2(c3ccc(Cl)cc3)CC2)nc2cc(S(N)(=O)=O)ccc21 9793603 QGISJRYVCUIUHI-UHFFFAOYSA-N 461.971 3.912 0 40 JHAB COC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(NC(C)=O)ccc21 9809201 NECSEIAKJJPRKR-GFMRDNFCSA-N 482.345 3.647 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1 9824246 OSHSBWWHJZFIGK-UHFFFAOYSA-N 496.633 3.751 0 40 JHAB CC1CCC(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)CC1 9831366 DMJHMUINEXLOCB-UHFFFAOYSA-N 457.578 3.914 0 40 JHAB CNc1nnc(SCC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)s1 9833559 XMPKHWJKSGDEOX-UHFFFAOYSA-N 489.648 3.820 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2Cc2ccccc2)c1C 9949951 VGPITJZDLRAIGB-GOSISDBHSA-N 467.595 3.674 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 10109501 WFDRCYWPCWPELT-DWACAAAGSA-N 485.540 3.742 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 10454834 STDPVWYTUFPKFJ-UHFFFAOYSA-N 477.586 3.959 0 40 JHAB C[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10806269 NYONSBCQKILOFC-ZDUSSCGKSA-N 486.377 3.747 0 40 JHAB COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(F)cc2F)cc(OC)c1OC 12361845 AYXGQPJCFFQHBS-NRFANRHFSA-N 464.490 3.586 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 12479510 BAXNAQAWFPJERO-OAQYLSRUSA-N 479.606 3.683 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 12527631 OCGBYCZULYKPTA-UHFFFAOYSA-N 499.612 3.688 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 12734388 QQXFGMJMQNUKMG-JOCHJYFZSA-N 485.581 3.976 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)C1=O 12808406 KMUOAZKMIMQCRX-BTYSJIOQSA-N 499.567 3.715 0 40 JHAB O=C(CCCNC(=O)c1ccsc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12934834 JQMIOMQADKRHLA-UHFFFAOYSA-N 470.016 3.725 0 40 JHAB CCOC(=O)C1CCN(Cn2nc3n(-c4ccccc4C)c(=O)c4ccccc4n3c2=S)CC1 13063525 XWQUJFAMRXHVML-UHFFFAOYSA-N 477.590 3.710 0 40 JHAB Fc1ccccc1N1CCN([C@H](c2ccccc2Cl)c2nnnn2C[C@@H]2CCCO2)CC1 13504535 CUVFMKJKXLYYRY-HTAPYJJXSA-N 456.953 3.556 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504633 PFPOXCGRUFCCHI-VWLOTQADSA-N 458.541 3.781 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507471 OLOBIPXEMPHBGU-XMMPIXPASA-N 481.524 3.961 0 40 JHAB CC(C)[C@@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3ccc(F)cc3)CC2)=NC1=O 13685588 LLDXAWKHPQXBCJ-HHHXNRCGSA-N 473.552 3.627 0 40 JHAB O=C(NCC1(N2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 14068480 OONLPEFDZXGCEW-UHFFFAOYSA-N 483.625 3.671 0 40 JHAB COc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1F 14255460 AMDPEEKPPSTSLG-UHFFFAOYSA-N 464.950 3.946 0 40 JHAB Cc1nc(COc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1 14771624 AKIRNZRSBKMRHH-UHFFFAOYSA-N 470.551 3.774 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Br)o2)c2ccco2)cc1 15781164 MHYVTELSQUIQIO-MRXNPFEDSA-N 454.298 3.589 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 16806113 BEADZRNPNYSQPT-OAQYLSRUSA-N 486.952 3.969 0 40 JHAB CCc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2cccc(F)c2)cc1 18703829 WDMRQTYDDQNQPF-SANMLTNESA-N 497.592 3.873 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 19822941 PIVADSXOPNDFKZ-HXUWFJFHSA-N 478.662 3.860 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 19859466 SLIIEBFMISYURX-UHFFFAOYSA-N 498.048 3.875 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1C 19909110 FGJIDEHMONFOLS-UHFFFAOYSA-N 456.395 3.555 0 40 JHAB CC1=C2C[C@@H]3[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 20410633 IACWTIIFAZUYBT-OFOOKADWSA-N 452.595 3.991 0 40 JHAB biogenic O=c1c2c3c(sc2nc(NCCN2CCOCC2)n1CCc1ccccc1)CCCCC3 20517808 QHTYYQWJFIAPEW-UHFFFAOYSA-N 452.624 3.714 0 40 JHAB Cc1nc(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)cs1 22190277 YBUFOWQLZVSZIR-OAQYLSRUSA-N 462.619 3.801 0 40 JHAB CCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 23119167 PQAASZJWKBFBPA-UHFFFAOYSA-N 478.574 3.837 0 40 JHAB O=C(CSc1nnc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)s1)Nc1ccccc1 23141625 IMWWZURIWJLYDU-UHFFFAOYSA-N 479.587 3.978 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)cc2)cc1C 24043402 VOSUGHSSJGUDJY-UHFFFAOYSA-N 455.580 3.691 0 40 JHAB CCOc1ccc(NC(=O)[C@H](NC(=O)Nc2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCC1 25266901 LKBUECBZSFJDMF-JOCHJYFZSA-N 488.610 3.655 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCCc1cn2ccccc2n1 25524786 HPVVJLPKEPHNOW-UHFFFAOYSA-N 452.511 3.555 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC(=O)Nc3ccccc3F)C2=O)cc1C 25638064 DGXCSHKBQQIEQX-AREMUKBSSA-N 474.492 3.586 0 40 JHAB CNC(=O)c1ccc(CN(C(=O)c2nn(-c3ccccc3F)cc2Br)C2CC2)cc1 32932307 RYJCIKIVZGHDDK-UHFFFAOYSA-N 471.330 3.938 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1 33936728 GATRJMKVHUYZRO-RCZVLFRGSA-N 472.593 3.868 0 40 JHAB CC(C)(C)c1ccc(C2=NC3(CCN(CC(=O)Nc4cc(F)ccc4F)CC3)NC2=O)cc1 35430833 WVDMZWDHSDZBMS-UHFFFAOYSA-N 454.521 3.612 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)o2)cc1 36404272 JOPDQKWYXTZQQH-UHFFFAOYSA-N 460.578 3.982 0 40 JHAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccccc4OC)no3)c2=O)cc1 38487288 GTDFROAVBQLXLH-UHFFFAOYSA-N 454.486 3.822 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491803 RIDYJLHJWXFYEE-UHFFFAOYSA-N 453.951 3.916 0 40 JHAB Cc1cc2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)n(Cc3ccco3)c(=O)c2[nH]1 67236414 AIJCTCRUHHXBHS-INIZCTEOSA-N 450.564 3.904 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCn3nc(-c4ccc(Br)cc4)ccc3=O)CC2)c1 67262838 NVZXSPXDEZFIDM-UHFFFAOYSA-N 481.394 3.720 0 40 JHAB CCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(OCc3nnc(S)n3N)cc12 68677339 RZBNEZGFNNOHEC-UHFFFAOYSA-N 457.943 3.942 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)c1 89969039 BKMIARDIWRAQIR-UHFFFAOYSA-N 452.916 3.554 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 95100971 YGGCQAKGPVPKGX-VWLOTQADSA-N 463.578 3.821 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=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 100664112 SAFRFCRTMLGLLB-QZVLZIGFSA-N 455.510 3.901 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 103684772 YYBVHJZYPBKAHM-YNHQPCIGSA-N 469.123 3.588 0 40 JHAB COc1cc(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1O 108262762 HSJQWPFACXOQGY-NVMNQCDNSA-N 458.923 3.675 0 40 JHAB COc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 113937657 HGNJVZDEYADZPT-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222451207 OWKZLGRJPYMVLH-XMMPIXPASA-N 487.666 3.728 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCOc2ccccc21 222543890 ROSQPLLCVNFRIZ-AWEZNQCLSA-N 455.363 3.820 0 40 JHAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 222806206 ZFXGJIMKQPKLDT-UHFFFAOYSA-N 487.346 3.685 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccccc2OC)cc1 223217098 VNXNVDBJPHDXIU-SFHVURJKSA-N 484.574 3.785 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223581374 FGDXOCMNVBGETB-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2ccccc2Cl)s1 223745453 WGWOXLSTLXJQHK-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224239645 QJVTZKPNKVEEQP-XMMPIXPASA-N 487.666 3.828 0 40 JHAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224497306 PKMDOWYWGDUESA-QHCPKHFHSA-N 452.532 3.736 0 40 JHAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)c1 224520390 QLGOYRAQAFHRSS-XMMPIXPASA-N 482.558 3.745 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 224735746 VEXQJZUNXCJAHT-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224782145 GPAUZFCHBFQERV-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(C(F)(F)F)cc3)S(C)(=O)=O)ccc21 225114514 JRGLUMLIKHLVDC-UHFFFAOYSA-N 473.498 3.506 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225125496 VYGMMWCGBWJFOJ-FGZHOGPDSA-N 487.666 3.728 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225176306 PWXZCVXDLHGAJG-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC(C)C)cc1 225674105 RUODEWUZXGALNC-GOSISDBHSA-N 459.546 3.751 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]45)[C@H]23)c(OC)c1 248250584 PEICCCXUSXMWKM-JOTSJDLFSA-N 452.894 3.532 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)[C@H]1C(=O)OCc1ccccc1 251187020 RYFKTTSDNBCHFZ-NVGWLYTESA-N 488.536 3.919 0 40 JHAB NC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 257252190 JTWCVXLSGCCONC-FQEVSTJZSA-N 457.379 3.719 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3nccn4cccc34)CC2)n1 257262145 LKGSLHNGGKQOFR-LJQANCHMSA-N 456.550 3.805 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](c3nccnc3-c3cncn3C)C2)cn1 257308213 TVWBMDBMQFGYHI-NRFANRHFSA-N 468.561 3.891 0 40 JHAB CC1(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 257372935 SMULILOLKTXITO-NIBHFEQSSA-N 474.007 3.743 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1N1CCOCC1 408543820 RCOLLRYKGFGWQP-UHFFFAOYSA-N 472.570 3.953 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)c1 408655425 CYBQQKMWWPBIRT-QRFZFNIYSA-N 494.931 3.846 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@@H]12 408667378 SUJAFCWHSKOJNN-MMACOIQUSA-N 452.894 3.837 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)CC1=O 408668973 RNOIPKSPJXUTFI-VLAJYWOVSA-N 496.563 3.819 0 40 JHAB 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)c(C)c1 408674087 YINQYXCPIBBEQU-QCWVNVONSA-N 472.541 3.797 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 409066141 KBQUZLGKFFFVNB-IYSPOMMRSA-N 484.530 3.619 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1OC 409201696 NLLMADZEKJFQIV-CXUHLZMHSA-N 492.301 3.527 0 40 JHAB Cc1nc(CN2CC[C@@]3(CN(C(=O)C4CC(C)C4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106461 NUPMHCUGQLXHBC-UWLWTUJBSA-N 455.628 3.620 0 40 JHAB O=C(Cc1ccc(N[C@H]2CC(=O)N(c3cccc(O)c3)C2=O)cc1)N1CCCc2ccccc21 596253039 UDRRJCPHEWINAB-QHCPKHFHSA-N 455.514 3.658 0 40 JHAB O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 675539 VTZCUVAHVCGBAA-UHFFFAOYSA-N 482.027 3.797 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)cc1 919341 RNKWOOBWBHSEFK-UHFFFAOYSA-N 484.574 3.832 0 40 JHAB COC(=O)c1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1 931221 AVNXFOSYUCMUMJ-SANMLTNESA-N 494.551 3.963 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(Cl)cc2Cl)cc1 1015605 DDJKAVPFWDHXEW-SFHVURJKSA-N 471.406 3.788 0 40 JHAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)c1 1289444 IHDIVDAAUYKAOI-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2c1O 1539536 DTCYXOLBEPGOHV-UHFFFAOYSA-N 486.473 3.829 0 40 JHAB in-vitro CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2OC)C1=O 2111715 YORGVAPIXLFCHD-HOFKKMOUSA-N 474.605 3.593 0 40 JHAB biogenic COc1cc(-c2nc3s/c(=C\c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc(OC)c1OC 2387440 OMGUXTQXXBCEAH-ODLFYWEKSA-N 451.548 3.689 0 40 JHAB CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2F)cc1OCC 2648610 DANLSJCFZJZGRJ-UHFFFAOYSA-N 482.350 3.895 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)c1 2690389 XOCLMDKCXJJYOK-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4[nH]3)cc2)cc1 6016966 LGHUAZKMCJFLDU-UHFFFAOYSA-N 450.520 3.714 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6075051 NONKEXLYEGDNRO-QHCPKHFHSA-N 490.539 3.757 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CC=C(c4ccccc4)CC3)c12 8727184 KXRXNPKUOREQCC-OAQYLSRUSA-N 476.602 3.906 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 8780221 MBZZFEVNIDBWBI-YLJYHZDGSA-N 499.612 3.810 0 40 JHAB CCCCOc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1 8868705 QVOCIWBPEDRCBO-FQEVSTJZSA-N 491.606 3.721 0 40 JHAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 9067358 HMSQVWQXRFGUCU-FXAWDEMLSA-N 489.594 3.801 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCCC1 9245262 IROMXHKWALHZBD-MRXNPFEDSA-N 470.547 3.698 0 40 JHAB Cc1ccc(C)c(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(C)c(F)c2)C(=O)CS3(=O)=O)c1 9320112 FUHWEMHTUSMIKL-SANMLTNESA-N 478.545 3.912 0 40 JHAB O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 9391635 LSNVFMTVZOFHRR-VQTJNVASSA-N 469.607 3.565 0 40 JHAB COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(C1CCN(Cc2ccccc2)CC1)CO3 9410610 BBHFPYMIJZRAHU-UHFFFAOYSA-N 462.546 3.633 0 40 JHAB CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9498308 UWXYVXBFBOBQID-UHFFFAOYSA-N 464.551 3.522 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(F)cc2F)[nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1 9518218 MPZHKGJMWOSATI-UHFFFAOYSA-N 499.421 3.632 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9639919 BQZNAZIXFSTBAB-UHFFFAOYSA-N 492.626 3.807 0 40 JHAB CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(-c3ccc(S(=O)(=O)CC)nn3)cc2)c1 9650660 CUWDDTDGFFWDKW-UHFFFAOYSA-N 491.591 3.535 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(OC)c(Cl)c2)C(C)C)c1 9662556 XBSCVQRDHVZROJ-NRFANRHFSA-N 496.029 3.772 0 40 JHAB CC[C@@](C)(Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1nnnn1-c1ccc(Br)cc1 9679603 ZRPKLKZXDHCFEP-JOCHJYFZSA-N 482.386 3.960 0 40 JHAB CCOC(=O)c1nnn(CC(=O)N(Cc2ccccc2)c2ccc(C)c(Cl)c2)c1C(=O)OCC 9938891 CBTNNDGWSHQSCU-UHFFFAOYSA-N 484.940 3.827 0 40 JHAB COc1ccc(C=O)cc1CN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1cccc(C(F)(F)F)c1 9969375 FRLRWBRFBBDZQJ-HKUYNNGSSA-N 484.521 3.802 0 40 JHAB COc1ccc(C(=O)Nc2cc(-c3nn4cnnc4s3)ccc2OC)cc1Br 10119852 VQQOXNFHRKWVQP-UHFFFAOYSA-N 460.313 3.885 0 40 JHAB CCc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)sc2c1 10218395 IYZURHDBYZIDIO-UHFFFAOYSA-N 457.621 3.761 0 40 JHAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5SC(F)F)CC4)ncnc32)cc1 11665832 LNIRBJYHJSDHEO-UHFFFAOYSA-N 481.532 3.796 0 40 JHAB O=C1c2cccc(N3CCN(Cc4ccc5ccccc5c4)CC3)c2C(=O)N1C[C@H]1CCCO1 12184015 MLOKKSJXOHSJOY-HSZRJFAPSA-N 455.558 3.937 0 40 JHAB O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 12310171 BGDYCEQEWICGMA-UHFFFAOYSA-N 461.529 3.840 0 40 JHAB O=C(Nc1ccccc1N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12521656 DOUDRXDSISNBLX-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB O=C(NC1CCCC1)C(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NCc1ccco1)c1cccs1 12641293 MPMKECJUASCFOM-QFIPXVFZSA-N 495.557 3.519 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1ccc2[nH]c(=O)[nH]c2c1 12802114 WBCIEBGHZKQEFR-UHFFFAOYSA-N 481.921 3.592 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1 12849779 QXZOZVONNGFZRR-UHFFFAOYSA-N 458.562 3.559 0 40 JHAB CCCN(CC(=O)Nc1ccccc1OC)CC(=O)N(C)Cc1ccccc1Br 12882086 MLFRSVMKUBVPAY-UHFFFAOYSA-N 462.388 3.767 0 40 JHAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C2CC2)cc1 12995287 NZIAHEPEAZKZLA-UHFFFAOYSA-N 456.608 3.904 0 40 JHAB COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cs2)cc1 12998311 KODKCANHCMTTJG-UHFFFAOYSA-N 471.604 3.582 0 40 JHAB Cc1cc(C)n(-c2ccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)cc2)n1 13108312 BGCKNLWZWFCRLJ-UHFFFAOYSA-N 453.296 3.617 0 40 JHAB CCOC(=O)[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccccc1 13113094 WHCFLBRHPORTRC-JOCHJYFZSA-N 467.591 3.515 0 40 JHAB COCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1cccc(C)c1 13164382 FLMGNUWILLEHII-QGZVFWFLSA-N 465.579 3.756 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)cc2c1 13494277 HJGBYSBICGXMOU-UHFFFAOYSA-N 484.560 3.951 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 13504631 UQHJENMSTICOCP-VWLOTQADSA-N 458.541 3.781 0 40 JHAB Cc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 13592634 HCAXZNVTTPBCCR-MVPDCNEZSA-N 476.536 3.644 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685055 LLGFQIWATRNXSA-UHFFFAOYSA-N 478.014 3.909 0 40 JHAB O=c1c(Oc2ccccc2Br)coc2c3c(ccc12)OCN([C@@H]1CCS(=O)(=O)C1)C3 13735374 JHJWLVXDMGQBRK-CYBMUJFWSA-N 492.347 3.687 0 40 JHAB biogenic COc1cc(Br)c(S(=O)(=O)NCCc2cccc3cccnc23)cc1OC 14187388 RGBDORARGMUYGQ-UHFFFAOYSA-N 451.342 3.536 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC(C)C)cc3)cc2)CC1 14271670 RVPSCVVAEFIYFC-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C1=O 15003151 CATRXNMCDWZATB-INIZCTEOSA-N 450.539 3.962 0 40 JHAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1cccc(Br)c1 15238305 ZDUPLLMOOWKXNW-SQJMNOBHSA-N 495.373 3.879 0 40 JHAB CCc1ccc(C(=O)[C@@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)N2CCOCC2)cc1 15306280 UZGYXLOLRQBFBZ-AMDXRBSFSA-N 498.373 3.762 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCN(Cc2ccc3c(c2)CCO3)CC1 15360728 GFNJNRQANLVBGE-UHFFFAOYSA-N 460.905 3.800 0 40 JHAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1 16084488 USSMRZXHMLZQGQ-QGZVFWFLSA-N 473.469 3.574 0 40 JHAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc(Br)cc1 19930774 WQMGCEGWRXDYTR-CQSZACIVSA-N 451.386 3.700 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 20004673 NILOHOHHYFHDAE-JOCHJYFZSA-N 480.586 3.911 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1C 20008559 LQHJIHZXKKFMLA-JOCHJYFZSA-N 472.994 3.863 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1OC 20108513 AMQGHCQIEDGKCW-INIZCTEOSA-N 481.014 3.776 0 40 JHAB O=C(NCCCOC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 20957076 OHZPQENUYGZUQP-UHFFFAOYSA-N 474.579 3.728 0 40 JHAB C[C@@H]1Sc2ccc(C(=O)OCc3nnc(-c4ccc(Br)o4)o3)cc2NC1=O 21231004 WNYRSZVYLRVQNC-QMMMGPOBSA-N 450.270 3.882 0 40 JHAB Cc1ccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)C[C@@H]2C)cc1 21730809 YSONOYZEGBOQHV-KRWDZBQOSA-N 450.608 3.842 0 40 JHAB O=C(c1ccc2c(O)nc3c(-c4ccccc4F)nnn3c2c1)N1CCN(c2ccccc2)CC1 21867378 VKLUNUQVIKRJQN-UHFFFAOYSA-N 468.492 3.752 0 40 JHAB Cc1cc(C(=O)CSc2nnc(SCC(N)=O)s2)c(C)n1CCc1cccs1 22093490 YCRDFXUKEBMVHQ-UHFFFAOYSA-N 452.652 3.813 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)cc2)cc1 22271644 ICJBLECMSGJQKT-XMMPIXPASA-N 496.585 3.790 0 40 JHAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23114527 DLOAOLFRIIKOKC-UHFFFAOYSA-N 475.614 3.774 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1 23698646 YCCXQPTXIWWZLW-FQEVSTJZSA-N 456.340 3.921 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 23956712 KWVAIIQKSKTYMD-UHFFFAOYSA-N 489.981 3.663 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 25423134 YJKZIOFHMYRXQX-UHFFFAOYSA-N 475.526 3.524 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)C(C)C)cc1 26771612 MKWJDKHJBOMBKU-HSZRJFAPSA-N 469.559 3.807 0 40 JHAB biogenic C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 27538903 LIGZZXKIAQZQKS-JLTOFOAXSA-N 497.901 3.670 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1Cl 30847220 PALZYUODKCXEFD-UHFFFAOYSA-N 457.939 3.894 0 40 JHAB COc1cccc(CN(C(=O)Cn2nnc3ccccc3c2=O)C23CC4CC(CC(C4)C2)C3)c1 32826839 APTJRQYUORNBAA-UHFFFAOYSA-N 458.562 3.798 0 40 JHAB CCN(CC)c1nc2ccsc2c(=O)n1CCC(=O)N1CCN(c2cc(C)ccc2C)CC1 33308893 ODLYTTLUPMWBSQ-UHFFFAOYSA-N 467.639 3.660 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccc(C(F)(F)F)cc1 39478216 XFTLWASTSRIWOM-LICLKQGHSA-N 464.421 3.900 0 40 JHAB COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 39969208 XNDNASVBIZKRBY-UHFFFAOYSA-N 467.547 3.712 0 40 JHAB O=C(c1sccc1S(=O)(=O)NCc1cccs1)N1CCCN(Cc2ccc(F)cc2)CC1 62620534 QPTOLHZTJJUSOR-UHFFFAOYSA-N 493.651 3.775 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)Nc1cc(F)ccc1Cl 67219323 DVSVCKDXEMUVCX-UHFFFAOYSA-N 482.834 3.783 0 40 JHAB COc1ccccc1NC(=O)Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O 67289208 DGOLVOJKPJPBMC-UHFFFAOYSA-N 481.306 3.975 0 40 JHAB COc1ccc(CN2CCCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1 70036484 MRNHQKSZWLHNOH-JOCHJYFZSA-N 470.013 3.935 0 40 JHAB COc1ccc2c3c([nH]c2c1)[C@@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3 85475034 NXNRAECHCJZNRF-TYPHKJRUSA-N 469.582 3.637 0 40 JHAB Cc1ccccc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 103508650 DRWOXYHLJRPGPQ-ZASNTINBSA-N 488.547 3.535 0 40 JHAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 107533857 FTWVUMKZTWCYKW-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 216274778 WLBPNDUXUGXZKA-UHFFFAOYSA-N 490.497 3.918 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222451151 OWKZLGRJPYMVLH-DEOSSOPVSA-N 487.666 3.728 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222966250 XGSMWISZWBXIPY-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)OC)c1 223078445 IRTOBOMJZOVVLL-YADHBBJMSA-N 450.564 3.668 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C(C)C 223357508 NVOGDYJSLUSWJR-SFHVURJKSA-N 460.596 3.639 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223636543 KUOYAUFUBUPJIV-OAHLLOKOSA-N 479.549 3.821 0 40 JHAB CC(C)(C)c1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224277009 HSGYVQUOUGXPBJ-OVCLIPMQSA-N 456.608 3.977 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(OC(C)C)c2)S(C)(=O)=O)c(C)c1 224910203 BPHXXURBCXDFKP-UHFFFAOYSA-N 462.612 3.832 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2C)cc1 224984199 MDSFHJRSGMTIFB-UHFFFAOYSA-N 479.602 3.974 0 40 JHAB CC(C)Sc1nnc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 225322927 ZCBHHQVPAXXXSS-UHFFFAOYSA-N 450.558 3.502 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1NS(C)(=O)=O 225470699 PGVKVCLWAXGYEK-VQTJNVASSA-N 458.565 3.540 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 225824697 MLLDFDLCOYMNBP-UHFFFAOYSA-N 464.031 3.852 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cccc(Cl)c2O3)cc1OC 225828368 KJEICAHZYWQNIR-UHFFFAOYSA-N 451.928 3.546 0 40 JHAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCc4cc(Br)ccc43)ccc21 225865701 PGBFOESQQLGETL-UHFFFAOYSA-N 462.369 3.989 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)c1 226403172 ROLIEAZDNUADHE-OBMGJBDZSA-N 482.536 3.511 0 40 JHAB 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 253407522 WNQOJADRYQERDA-DKUYAESISA-N 457.567 3.728 0 40 JHAB biogenic,in-vitro CC(C)n1nc(CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc2c1=O 257199198 WFJPDQLFFXTXBG-HTDOXSGGSA-N 460.622 3.942 0 40 JHAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCN4C(=O)CCC4=O)CC3)CO[C@H]21 257224143 FAMIPCYNZNTYHI-NBGIEHNGSA-N 498.620 3.872 0 40 JHAB O=C(O)CN(Cc1cccc(F)c1F)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 257226815 FMHQUTWECHZCCP-UAOJZALGSA-N 450.457 3.549 0 40 JHAB O=C1CCNC(=O)N1CCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257230814 GEAWBHRTPZYQQG-HXUWFJFHSA-N 474.483 3.687 0 40 JHAB CCCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1 257259517 KYSMHZFGXQDAMG-RUZDIDTESA-N 490.000 3.831 0 40 JHAB Cc1ccc(C(=O)N2CC[C@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cc1NCc1cccnc1 257279537 OHCIWMAFRRJADD-MHZLTWQESA-N 474.536 3.789 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 260812989 NZKGVDGKKUWRJO-AVRWGWEMSA-N 496.585 3.846 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261105366 XBJAFGINHCOXKF-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 408548557 IQQLNNHDEJVMJN-LZYBPNLTSA-N 497.704 3.886 0 40 JHAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 408574173 CSJWZYZRSHNFBO-OAHLLOKOSA-N 494.375 3.517 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 408665128 UKRIEMDREVHVSG-UHFFFAOYSA-N 476.327 3.617 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N1 409036679 SDGIXLPJPSQQDG-WSDUQJHMSA-N 489.380 3.811 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)cc3OC)C2=O)cc1 409095967 FAICPAKVNCZNDA-RGVLZGJSSA-N 472.519 3.786 0 40 JHAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409158514 TVBRKGZTUSLWGI-CXUHLZMHSA-N 491.319 3.588 0 40 JHAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)NCc1ccco1 409337887 YRVHSWVOAZFMKS-USEHDAJUSA-N 465.556 3.609 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C)C[C@@H](Cc4cccc5cccnc45)C3)ccc21 585183487 BZFBYYSTAMLMLV-HXUWFJFHSA-N 487.604 3.598 0 40 JHAB Cc1ccc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)cn1 585286746 QQQYGIAWXYBFSH-NDEPHWFRSA-N 491.563 3.868 0 40 JHAB Cc1cc(NC(=O)NCc2cccc(Oc3ccccc3F)c2)n([C@@H]2CCS(=O)(=O)C2)n1 1657873003 HHFGTJCSGQYAIL-QGZVFWFLSA-N 458.515 3.804 0 40 JHAB COc1ccc(CNC(=O)CN2C(=O)N(c3c(C)cccc3C)S(=O)(=O)c3ccccc32)cc1 1889264768 WEUINHVFWBQUJO-UHFFFAOYSA-N 479.558 3.764 0 40 JHAB O=C1NCC2(CC=CCCOc3ccccc31)CCN(C(=O)c1cc(-c3cccnc3)[nH]n1)CC2 2037843441 DFHLDYZIUCIVLQ-UHFFFAOYSA-N 471.561 3.853 0 40 JHAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1 2630644 WDHXJJDMPBYSPB-UHFFFAOYSA-N 458.584 3.507 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c(Cl)nc(-c3ccccc3)nc2Cl)cc1 2635322 CLKHPSGYHCKYCJ-UHFFFAOYSA-N 451.335 3.953 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)CSc3nc(-c4ccc(OC)cc4)n[nH]3)n2)cc1 3145060 DMAPTKFIGUIOEP-UHFFFAOYSA-N 468.564 3.728 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Br)cc1 3245295 QYKIPMGAIOVGJW-UHFFFAOYSA-N 466.353 3.663 0 40 JHAB CCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2sc3c(c2c1=O)CCCC3 3292702 WNTKTMHPUWVCMW-UHFFFAOYSA-N 469.592 3.647 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3464870 VYKUCMQSGNCFSD-UHFFFAOYSA-N 476.982 3.651 0 40 JHAB COC(=O)c1c(N[C@@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)sc2c1CCCC2 3622287 KADOHUBLGHNEQH-NRFANRHFSA-N 484.496 3.616 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCCCCC1 6149094 BMUAZWOAZKKYTH-OAQYLSRUSA-N 454.575 3.642 0 40 JHAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1OC 8589531 AZDZVAYGTJOEPQ-UHFFFAOYSA-N 467.532 3.933 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)ccc2C)c1 8720293 MCJUCOMPMCCBCW-UHFFFAOYSA-N 498.605 3.688 0 40 JHAB CN[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCCn3ccnc3)c(=O)cc21 8740290 QZEAXKCMXUJNPH-HXUWFJFHSA-N 464.566 3.645 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NCC(=O)Nc2cccc3ccccc23)c1 8747640 UHBURQKAEXCVMZ-UHFFFAOYSA-N 454.596 3.987 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)c3cn(C)c4ccccc34)n2C)cc1 9095906 GMAXQPIFPSPZNG-INIZCTEOSA-N 477.590 3.710 0 40 JHAB COc1ccccc1CCNC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9104088 JSJQNCXUQCQYNP-QGZVFWFLSA-N 479.558 3.912 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(OC(F)F)c(Cl)c1 9223036 PBMQFXIQVWRTES-UHFFFAOYSA-N 474.913 3.534 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 9304922 ORPGSBWJHABRLC-UHFFFAOYSA-N 494.404 3.720 0 40 JHAB O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)N1c1cccc(F)c1 9320126 ZREFPNAUPPDZLU-HSZRJFAPSA-N 470.909 3.640 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)o2)C1=O)Nc1ccc(Br)cc1 9323303 YZEDJLCVJKPAOP-LFIBNONCSA-N 492.351 3.554 0 40 JHAB CCOc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9345661 YPSWWPXMICOFCQ-GOSISDBHSA-N 452.370 3.677 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cc4ccccc4oc3=O)scc12 9381371 SVILFNUMMADCIL-UHFFFAOYSA-N 487.493 3.983 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC(C)(c1ccccc1)c1ccccc1 9385522 OHGOCJLLAFUVPW-UHFFFAOYSA-N 478.614 3.752 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1 9468267 HSAYIWXNHBVDOC-FXAWDEMLSA-N 492.041 3.596 0 40 JHAB CCN(c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1)C(C)C 9469776 YHEGFDZIYMPODC-XMMPIXPASA-N 474.508 3.928 0 40 JHAB COc1ccc(CCN2C[C@@H](C(=O)Nc3ccccc3N3CCCCC3)CC2=O)cc1OC 9469879 JSXXVISTRFXKOB-FQEVSTJZSA-N 451.567 3.724 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(c5ccccc5F)CC4)c(=O)c3s2)cc1 9547301 COKIPSMKPYAVED-UHFFFAOYSA-N 478.549 3.622 0 40 JHAB Nn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1Br 9620747 ODQSTWDVPQKDJP-QGZVFWFLSA-N 458.385 3.877 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(NCc3ccc(F)cc3)s2)c1)N1CCOCC1 9637706 QSWWDRZEIXBCDY-UHFFFAOYSA-N 480.612 3.603 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(C(C)(C)C)cc1 9662720 GUUMCODQYXPAPS-HXUWFJFHSA-N 498.674 3.936 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1cc(F)ccc1F 9708668 IVDBHOZKNIGQQR-UHFFFAOYSA-N 470.544 3.969 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9815575 NLCIFAOARXOAEO-NRFANRHFSA-N 482.631 3.516 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 9884046 JRFSLWMTLMICMU-LEHBWIKQSA-N 457.571 3.819 0 40 JHAB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OCC(=O)O 10119129 AHEJJVDHDUYVQC-LSHDLFTRSA-N 488.709 3.930 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(C(F)(F)F)c(Cl)c1 11904667 DTOPIKAOMMBMLM-UHFFFAOYSA-N 482.889 3.535 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1)c1ccccc1 12805547 ZYCQWDXBUMFTRK-DEOSSOPVSA-N 475.976 3.666 0 40 JHAB COc1ccc2c(C)c(CCC(=O)O[C@H](C)C(=O)c3ccc4c(c3)CCN4C(C)=O)c(=O)oc2c1 12836272 FOYZNPCZADIJBI-MRXNPFEDSA-N 477.513 3.766 0 40 JHAB COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 12845313 IOAUDEYJTZTECD-UHFFFAOYSA-N 465.453 3.974 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 12873822 NCNACOYQLLWTDZ-OAHLLOKOSA-N 481.412 3.930 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)C1=O 12909332 ITBHWVSZIHBSAG-CLOONOSVSA-N 477.590 3.712 0 40 JHAB COCc1c(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)sc2cccc(F)c12 12946280 CSXOMHIANXXEAG-UHFFFAOYSA-N 459.518 3.722 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC[C@@H](C(C)C)N2CCOCC2)c1 12999272 CBAJNVGZQJWYLR-DEOSSOPVSA-N 466.557 3.774 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028662 LLTKDZJEKXSWMH-CUNXSJBXSA-N 489.620 3.938 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1 13097559 TXUUEMDUYXRUOQ-UHFFFAOYSA-N 492.937 3.723 0 40 JHAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c2ccccc2O1 13121205 OLSZFBNEKXOCSC-IEBWSBKVSA-N 466.588 3.501 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc3c(s2)CC[C@@H](C)C3)NC(=O)N[C@H]1c1cccs1 13135403 CZPSZIVCCSPNJR-BLVKFPJESA-N 460.577 3.963 0 40 JHAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1F 13367219 ZWKODWQKYQSKPX-UHFFFAOYSA-N 484.914 3.779 0 40 JHAB O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1 13501266 ZSTGXRJHIKOZCU-UHFFFAOYSA-N 478.980 3.841 0 40 JHAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1)S(C)(=O)=O 13681591 PGDZNEXGAHZQGA-UHFFFAOYSA-N 487.603 3.834 0 40 JHAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1)C(=O)c1ccccc1 13856748 KOSXAPMLARJTJX-TZIWHRDSSA-N 450.535 3.682 0 40 JHAB CN(c1ccc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 14114760 HWUXJSSEDIVENU-UHFFFAOYSA-N 499.658 3.733 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc(OC)c(Br)c2)cc1 14184606 QPQWRAZFKABVCM-AWEZNQCLSA-N 469.401 3.979 0 40 JHAB COc1cc(C[C@@H]2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)c(OC)c2c1OCO2 15085751 IMEROYFLGMIYSD-GOSISDBHSA-N 451.523 3.742 0 40 JHAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 15996653 BKRNNNGRVLWANT-ODAXIHTASA-N 457.436 3.726 0 40 JHAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 17263288 NTEHWFRKKBZFLH-UHFFFAOYSA-N 452.580 3.510 0 40 JHAB COC(=O)c1c(C)nc2ccn(-c3ccc4c(c3)OCCO4)c(=O)c2c1-c1ccc(OC)cc1 19819276 SJSLJKFSGLLGKO-UHFFFAOYSA-N 458.470 3.928 0 40 JHAB O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 20112561 LVDAQOFAZWSCMN-UHFFFAOYSA-N 499.564 3.529 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 20494688 HOJNCUJGWVWDAD-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2s1 20859188 AIIHUBMXQJBDBO-UHFFFAOYSA-N 464.503 3.834 0 40 JHAB Cc1cc(O)c([C@@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 22698328 RNDNRXMZKAKOFQ-AREMUKBSSA-N 474.536 3.949 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)N2CCOCC2)cc1OC 22702812 FOBUVKCMZQZQDZ-QHCPKHFHSA-N 495.624 3.956 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc3nc(O)c(-c4ccc(Cl)cc4)nn23)cc1 22720366 XTAAEWCLBNPMOL-UHFFFAOYSA-N 456.915 3.675 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 22929491 KDQBJOPLHMMGGF-RUZDIDTESA-N 464.589 3.909 0 40 JHAB Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 22997559 LXKZYFRIAXNRIL-UHFFFAOYSA-N 453.564 3.745 0 40 JHAB COCCOc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 23144062 FBVWACQLPWORRT-UHFFFAOYSA-N 494.566 3.761 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)C2=O)cc1C 25638171 RXAWVDLOFNKQQS-ACSYHNTCSA-N 496.567 3.863 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc(N4CCOCC4)nc3)c2)c1C(F)(F)F 27359797 WMRKPDUNVLBAKA-UHFFFAOYSA-N 489.454 3.552 0 40 JHAB O=C(CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(N2CCOCC2)cc1 30914317 KJWXETTZGNBWOU-UHFFFAOYSA-N 497.949 3.741 0 40 JHAB COc1cc(N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)CC2=O)cc(OC)c1OC 32412527 VDXOYQWLLGJVSV-JXFKEZNVSA-N 452.551 3.822 0 40 JHAB CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C)c3nnc(-c4ccccc4)o3)nc(C(C)C)nc21 32739593 UUONEYLURDBUOE-CQSZACIVSA-N 466.567 3.927 0 40 JHAB CC(C)NC(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c1 32818868 ICJSTHQVNLNARP-AREMUKBSSA-N 473.533 3.775 0 40 JHAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@@H](C)c1ccccc1Br 32879755 PEIGFORQHNDUEW-FPTDNZKUSA-N 456.340 3.625 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCOCC1 38753297 XRBDQTHFHMEFOL-VWLOTQADSA-N 480.586 3.544 0 40 JHAB COc1ccc(-c2cc3c(O)nnc(SCC(=O)NCc4ccc(SC)cc4)n3n2)cc1OC 44165970 LIBBWIWMJUQMBE-UHFFFAOYSA-N 497.602 3.645 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c(C)c1 57426509 SWNBHMKHBYCTLY-UHFFFAOYSA-N 451.523 3.976 0 40 JHAB O=C(c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)N(Cc1ccco1)Cc1cccs1 58314619 KILFTHIMTQFHJS-UHFFFAOYSA-N 459.574 3.795 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccc(Cl)cc2F)c(=O)c1CCO 67301635 KALKJSNDMRYALO-UHFFFAOYSA-N 450.297 3.838 0 40 JHAB COC(=O)COc1cc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)ccc1OC 96116808 XECVPFSJDSCIBF-FOIQADDNSA-N 475.567 3.753 0 40 JHAB CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 98186013 FADJTYGNEWCCFM-UHFFFAOYSA-N 476.415 3.998 0 40 JHAB in-vitro C[C@@H](NC(=O)c1ccn(-c2nc(-c3cnn(C)c3)cc(C(F)(F)F)n2)n1)[C@@H]1C[C@H]2CC[C@H]1C2 102648673 OWAOZWHAQGOXHX-HOSILWTGSA-N 459.476 3.636 0 40 JHAB O=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccccc1F 164507519 CLYIJWMGILFZDO-HXUWFJFHSA-N 475.520 3.555 0 40 JHAB Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCCNC(=O)C(F)(F)F)NC(=O)OC(C)(C)C)ccc12 220631267 UFFVNATYYXBMGO-MRXNPFEDSA-N 499.486 3.782 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C(=O)OCC)CC3)cc2)cc1 222872884 JYKGZCYSJXZLHL-UHFFFAOYSA-N 458.580 3.541 0 40 JHAB COc1cc(N(CC(=O)NCc2cccc3ccccc23)S(C)(=O)=O)c(OC)cc1Cl 222881604 RXVDBOVHYFBMMX-UHFFFAOYSA-N 462.955 3.593 0 40 JHAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1C 223439118 PXAVMPUQCGXINM-KRWDZBQOSA-N 450.988 3.777 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223622780 VGBCZQNJNPWEBI-XMMPIXPASA-N 487.666 3.793 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223802063 QOKDXLCYLJQBJG-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CC(C)Oc1cccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224689031 BBXFCZICLCKRTH-UHFFFAOYSA-N 473.639 3.542 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)c(OC)c1 224765280 QANLFVLBEXPING-HNNXBMFYSA-N 496.998 3.891 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Br)cc1 224814095 PJDVITRXVYHBRV-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCC(C)CC1 225613230 PHOZOZHGDCJWSN-UHFFFAOYSA-N 472.592 3.887 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 225879371 JYJUOAGDSIGAPK-UHFFFAOYSA-N 456.539 3.650 0 40 JHAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1 225970382 OZUXDVAMERPKFA-UHFFFAOYSA-N 466.655 3.712 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N(C)C)cc1C 226053258 SCAXGJFIKKEWHJ-UHFFFAOYSA-N 469.401 3.896 0 40 JHAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)n1 257200295 ACTYDVRORPIUIC-VWLOTQADSA-N 453.606 3.801 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408589450 HSWSMIFILYMBCE-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3CC)C2)cc1 408647467 TUZSHUXIRSLACU-HXUWFJFHSA-N 466.534 3.741 0 40 JHAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O 408654335 GHHLISRSPZAFIY-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 408704225 YRXQECMNBWOZMM-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)N1CCOCC1 408959938 AUZSTDDARPQGLL-XKZIYDEJSA-N 479.533 3.876 0 40 JHAB CCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409093300 YSBJBFGRHUGCLU-UHFFFAOYSA-N 459.793 3.820 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1)c1ccccc1 409145998 PKFGNOAAWCHBES-HXUWFJFHSA-N 497.592 3.593 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)C1=O 409167070 IRXSDANAPRLKSK-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c1O[C@H](C)C(=O)O 409233137 QUDUCFPONAJQAX-JQFNYASXSA-N 484.530 3.839 0 40 JHAB Cc1c(Br)ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)c1C 409362131 SJDVDAGKLCMDNP-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB Cc1cc(NC(=O)N2CC=C(c3c(C)[nH]c4ccccc34)CC2)n([C@H]2CCS(=O)(=O)C2)n1 518696254 VCXIRWJEHUGIAC-SFHVURJKSA-N 453.568 3.662 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)c2cccc(OCCN3CCCCC3)c2)Cc2ccccc21 643554742 YOBPXCIOIGYBPJ-UHFFFAOYSA-N 492.664 3.882 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCCC2 982742 CPUOSLREBFFQSC-UHFFFAOYSA-N 471.000 3.862 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 1098556 DTHGZTGNNRGWHX-OFHGOEMBSA-N 493.972 3.552 0 40 JHAB C[C@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)C[C@H](C)O1 6250982 XEINNWDMPWDUBD-KBPBESRZSA-N 477.384 3.807 0 40 JHAB CN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)s1 8661554 FDNSNRJJRZULJB-UHFFFAOYSA-N 468.192 3.532 0 40 JHAB COc1ccc(CC(=O)N(c2cc(Cl)c(OC)c(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 8916453 LSIGZCFQUZZCMP-CQSZACIVSA-N 458.363 3.773 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1 9109771 NRRPPSBCSIDHNN-UHFFFAOYSA-N 463.538 3.896 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N(C)Cc3ccccc3)CC2=O)c(OC)c1 9197030 SPRHHLZWKHNSEP-HXUWFJFHSA-N 487.556 3.968 0 40 JHAB Cc1csc(=O)n1CCC(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9255271 IJWGVINHUFLDRR-LLVKDONJSA-N 453.492 3.580 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N3CCC(NS(C)(=O)=O)CC3)cc12 9256750 CAWOVVKZQWZUBW-UHFFFAOYSA-N 486.541 3.568 0 40 JHAB CSc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)c1 9263119 XYQVYBYVTHECOG-CYBMUJFWSA-N 459.572 3.898 0 40 JHAB CCOc1cc(C)ccc1OCc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303621 CMJNZQIDAQICIA-HNNXBMFYSA-N 470.551 3.949 0 40 JHAB O=C(CSc1cn(CCNC(=O)c2ccc(F)cc2)c2ccccc12)NC[C@@H]1CCCO1 9394582 XVTYOLAIJMCADJ-IBGZPJMESA-N 455.555 3.598 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 9417067 QRLWYRRCHYIKEQ-VXKWHMMOSA-N 476.602 3.916 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 9443030 DRLNUMFDMGWVIP-CXUHLZMHSA-N 486.590 3.845 0 40 JHAB CC[C@H](C)NC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9469267 JPXNUPLPQOXDMA-HOTGVXAUSA-N 462.595 3.670 0 40 JHAB CCOc1ccc(NC(=O)CN(C)[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC 9493655 VJFGZFVXBDVVIF-OAQYLSRUSA-N 485.556 3.715 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1 9511936 RKZXKZDUFWNPIO-UHFFFAOYSA-N 462.325 3.906 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 9540163 OXQJPGFPIZGYAA-UZLBHIALSA-N 472.513 3.704 0 40 JHAB Cc1ccc(Nc2nc(COC(=O)[C@@H]3Cc4ccccc4CN3S(C)(=O)=O)cs2)cc1 9586090 VRFUSBRTQBWDMD-FQEVSTJZSA-N 457.577 3.625 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)Cc2coc3cc4c(cc23)CCC4)c(=O)n(-c2ccccc2)n1C 9633084 YHJRZUQWIBHGQY-KRWDZBQOSA-N 473.529 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 9637572 CRIDMMGUPLZBEX-TZIWHRDSSA-N 499.633 3.808 0 40 JHAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(S(=O)(=O)CC)nn3)cc2)cc1 9650614 UJQGQOHQXQTAQJ-UHFFFAOYSA-N 475.592 3.917 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c2)cc1 9714884 JHLICJGMSGEPJI-UHFFFAOYSA-N 459.549 3.526 0 40 JHAB CCn1c(CN(Cc2cccs2)C[C@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 9728999 UWXIZZGBUOVSAN-QGZVFWFLSA-N 462.641 3.549 0 40 JHAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2 9748049 VBXNUMWELLYRKG-UHFFFAOYSA-N 484.544 3.703 0 40 JHAB COc1ccc(-n2nnnc2S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 9867093 CFXFOONUTRWFLH-GOSISDBHSA-N 457.943 3.638 0 40 JHAB O=C(NCC(=O)N(c1cccc(Cl)c1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12486422 JMFFBUOIVXBMTP-URXFXBBRSA-N 495.963 3.733 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 12486572 ITJLOLFJOUOIDB-ZEQKJWHPSA-N 489.572 3.642 0 40 JHAB O=S(=O)(c1ccc(Sc2nnc(-c3cccs3)n2-c2ccccc2)nc1)N1CCOCC1 12558350 SVDDIIBZZKXZAT-UHFFFAOYSA-N 485.616 3.563 0 40 JHAB COc1ccc2c(C)cc3nnc(SCc4cccc(S(=O)(=O)N5CCOCC5)c4)n3c2c1 12597901 RPAVIKZOZTYGAQ-UHFFFAOYSA-N 484.603 3.513 0 40 JHAB CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCN1C(=O)c2ccccc2C1=O 12653955 ULUHXNMTXDIQGI-UHFFFAOYSA-N 452.898 3.813 0 40 JHAB CCCCn1c(CCC(=O)N(Cc2ccc(F)cc2)C2CC2)nc2c1c(=O)[nH]c(=O)n2CCCC 12791485 XARLPEYYBXDLCI-UHFFFAOYSA-N 483.588 3.749 0 40 JHAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)cs2)cc1 12870508 VXNMZVGHMCNVBO-UHFFFAOYSA-N 455.605 3.882 0 40 JHAB Cc1ccc(C)c(-c2nn(CC(=O)N3CCN(C(=O)c4cccs4)CC3)c(=O)c3ccccc23)c1 12908497 STWOFFSDHQATAL-UHFFFAOYSA-N 486.597 3.726 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)c4ccc(OCC(C)C)cc4)CC3)[nH]c(=O)c2c1C 13120724 JGNLLHLWLXMJMJ-UHFFFAOYSA-N 454.596 3.594 0 40 JHAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nnc(C)s4)n12)CC[C@H](C)C3 13499836 UPTCAPXQEZXYIO-VIFPVBQESA-N 459.626 3.917 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccc(F)c1 14182108 QXAHRGXNTCFRJC-DEOSSOPVSA-N 467.566 3.610 0 40 JHAB CN(Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)S(C)(=O)=O 14399638 SZCMITFPFQNCTM-UHFFFAOYSA-N 450.866 3.768 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1OCc1ccc(F)cc1 14817525 DPXZMYRTSKWTCF-UHFFFAOYSA-N 470.522 3.678 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 16193094 LUUGZKZNPSNBOM-LJQANCHMSA-N 495.601 3.809 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)cc2C1=O 16262063 QTGWROREZHDGQC-HXUWFJFHSA-N 450.926 3.989 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 16450911 YBBTUJYEGRTLJT-JXMROGBWSA-N 497.661 3.534 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nc(S(C)(=O)=O)ncc1Cl 16751378 NYROPFZCSZLUGF-UHFFFAOYSA-N 465.940 3.691 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](CCSC)C(=O)O 17056520 WEDOAJAGPMLNBD-WQCNXYOZSA-N 478.615 3.566 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCc2ccccc2C1)OCO3 19375344 XNGCHHSUMHUQAQ-XMMPIXPASA-N 470.533 3.506 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 20023016 JPENJVVDBIIJMN-OAHLLOKOSA-N 466.987 3.826 0 40 JHAB CCCn1cnc2nc(CSc3ccccc3NC(=O)c3cc(OC)cc(OC)c3)cc(=O)n21 21797438 FLQOGSULORHILE-UHFFFAOYSA-N 479.562 3.863 0 40 JHAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 22524709 XAWBJJDHWXTLJI-UHFFFAOYSA-N 471.966 3.936 0 40 JHAB COc1ccc(CN2CCN(CC(=O)N(Cc3ccco3)C3=CCCCC3)CC2)cc1OC 22921347 XOGZHSZNDJZTNF-UHFFFAOYSA-N 453.583 3.901 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccco1 23907638 UCSJIMUYEDGPJT-LJQANCHMSA-N 457.983 3.680 0 40 JHAB Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1C 25445490 KULUXALFWPMIOM-UHFFFAOYSA-N 484.983 3.566 0 40 JHAB O=C(Cc1csc(-c2ccsc2)n1)NCc1ccc(S(=O)(=O)N2CCCC2)s1 25446346 HZIARLRDTNACGY-UHFFFAOYSA-N 453.636 3.577 0 40 JHAB COc1ccc(N(CCCC(=O)N(C)Cc2ccccc2OC)S(C)(=O)=O)cc1Cl 30868938 SQKWXWAGOWXGFL-UHFFFAOYSA-N 454.976 3.562 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCOCC3)nn1-c1ccc(F)c(Cl)c1)C2 32101148 KIPMDSLGZOQZEK-UHFFFAOYSA-N 457.889 3.726 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)ccc3O)c(=O)n2[C@H]1c1cccc2ccccc12 33547057 MIMIZTDQSBTNLO-XXMKCSCWSA-N 484.577 3.966 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 35392969 GTZHFFREYAVQGR-HSZRJFAPSA-N 478.574 3.703 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)c1 35900324 KPZPUOLIDXERTO-VQDLLJBESA-N 476.529 3.579 0 40 JHAB Cc1ccccc1[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 36127189 QMMIJNZMKNVJCA-KBMIEXCESA-N 480.586 3.827 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(OC)cc4OC)c32)c(OC)c1 49543341 HSLGWXXLZLLONH-INIZCTEOSA-N 452.463 3.684 0 40 JHAB biogenic CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccccc4F)CC3)c12 57063948 UHDKNJGGXLQQTH-UHFFFAOYSA-N 482.556 3.572 0 40 JHAB COC(=O)c1ccc(COc2coc(CN3CCN(c4cccc(Cl)c4)CC3)cc2=O)o1 57360827 DRNDVHCZXMCUBP-UHFFFAOYSA-N 458.898 3.574 0 40 JHAB O=C(NCCS(=O)(=O)c1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 59411149 ARIOKYMGRPZNBP-UHFFFAOYSA-N 457.861 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(OC)cc3OC)Oc3cc(C)ccc32)cc1 64986381 NOFHQQKBJQWMNA-XMMPIXPASA-N 498.557 3.616 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)C1 67207947 AXDGSVRBCRUULB-INIZCTEOSA-N 492.454 3.905 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N(C)c5ccccc5)c(=O)n4ccn3n2)cc1 67290714 PUDVAEOQTZOABB-UHFFFAOYSA-N 470.533 3.653 0 40 JHAB CC(C)n1c2ccccc2c2c1cc(C(=O)N1CCN(c3ccccc3)CC1)n2S(C)(=O)=O 96146393 IIPZXFOMQORTOK-UHFFFAOYSA-N 464.591 3.947 0 40 JHAB CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)Nc4ccc(Cl)cc4)cc32)n1 96156479 XIEZFYTYANMTQX-GOSISDBHSA-N 459.959 3.676 0 40 JHAB O=C(COCc1cc(-c2cccs2)on1)NCCN1CCN(c2cccc(Cl)c2)CC1 96358426 SKVNGQSRZHHJPD-UHFFFAOYSA-N 460.987 3.512 0 40 JHAB COC(=O)Cn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21 100876552 BQHMJNHNAORWOM-QPLCGJKRSA-N 494.594 3.539 0 40 JHAB CC(=O)c1ccc(O[C@@H](C)C(=O)OCC(=O)/N=c2/sccn2Cc2ccccc2Cl)cc1 103122618 KVJVSHNXECRCBF-QQKIIAJMSA-N 472.950 3.892 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1C[C@@H]1CCCO1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103737965 PPHFPFYXVQGCDT-YEUBOBAOSA-N 453.964 3.612 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)cc1 138908223 YGNMAROXZYKRLF-UHFFFAOYSA-N 452.294 3.852 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(NC3CCCCC3)c(C(=O)O)c2)cc1OC 217622727 BDSUWWZXSSXKIV-UHFFFAOYSA-N 462.568 3.668 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)cc2)cc1 222696738 YOUQIBIYGPYDRK-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223156842 HEGJZKUCRIBNKM-XZOQPEGZSA-N 452.555 3.785 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1OC 223321335 YEBDEKSAWJMFAR-HHHXNRCGSA-N 476.573 3.515 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)s1 223484564 SRAWCPGAZUFRBW-UHFFFAOYSA-N 475.061 3.874 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1cccc(OC(C)C)c1 223924041 TXJYVTSWRRHHSS-UHFFFAOYSA-N 474.623 3.906 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1 225024490 AJXIUMIZCJUMCS-UHFFFAOYSA-N 497.598 3.833 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2O1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 225265440 ZPUXGZFIKGFSMN-MRXNPFEDSA-N 458.923 3.711 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(OC)cc1 225487822 VRXDGTZTDMRIEV-MRXNPFEDSA-N 463.372 3.780 0 40 JHAB Cc1ccccc1CN(C(=O)COc1ccc(I)cc1)[C@@H](C)C(=O)NC(C)C 225493184 RDFNYIHIUKZUOT-KRWDZBQOSA-N 494.373 3.920 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC(C)C)CC2=O 253394108 AFXSBTUYMVBNIS-XVKSFEOWSA-N 455.643 3.816 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)c1 257344728 ZYLFTKVLRVBLFN-JOCHJYFZSA-N 473.573 3.567 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408641144 KSGKTUGJUZNHGQ-CZAAIQMYSA-N 462.477 3.548 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1 408663815 OKTBSQKGBHUINS-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408666681 OOYRXYHVUYNJSU-UHFFFAOYSA-N 483.521 3.501 0 40 JHAB CC(C)NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409087034 ADKISAGJZDFFAP-UHFFFAOYSA-N 459.793 3.818 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 409174311 RQHXTCAJXFTILC-RUZDIDTESA-N 466.603 3.919 0 40 JHAB COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414290 SCDZSCJFKCEUPY-HXUWFJFHSA-N 476.529 3.996 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166181 AUWSQMSIPUHYSR-XMMPIXPASA-N 459.590 3.850 0 40 JHAB O=C(Nc1ccc(F)cc1F)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596591 WVIUVVMYAWVYQL-UHFFFAOYSA-N 452.465 3.516 0 40 JHAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)C1 2037814205 NNWOEQRWZWWOMX-XZOQPEGZSA-N 471.605 3.921 0 40 JHAB COc1cccc(S(=O)(=O)N2CCC3(CC=CCCOc4ccccc4C(=O)NC3)CC2)c1 2037843327 BLEJYLMFLMYVJE-UHFFFAOYSA-N 470.591 3.625 0 40 JHAB CC(C)c1ccc(NC(=O)CN2CCO[C@]3(CC=CCc4ccccc4OCCNC3=O)C2)cc1 2037884908 HRTMCVOSBMRYKW-MUUNZHRXSA-N 477.605 3.517 0 40 JHAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1 755461 HBPXFVAGBHUKTJ-UHFFFAOYSA-N 455.561 3.629 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375108 ZWAUJKXRSSTKDF-JOCHJYFZSA-N 494.621 3.910 0 40 JHAB Cc1cc(C)nc(SCC(=O)Oc2ccc(OC(=O)CSc3nc(C)cc(C)n3)cc2)n1 2186846 BZOVDVLAFCAEQB-UHFFFAOYSA-N 470.576 3.896 0 40 JHAB O=S(=O)(c1ccc(Oc2ncnc3sc4c(c23)CCC4)c(Cl)c1)N1CCOCC1 2639249 GHTZBDGZYQZQDC-UHFFFAOYSA-N 451.957 3.647 0 40 JHAB O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCn1cc(Br)cn1 2777762 TTWZLKWRJSAOCX-UHFFFAOYSA-N 454.678 3.598 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N1c3ccccc3Sc3ccccc31)C2=O 3366950 QHPLBGRABDQQDT-LMKMVOKYSA-N 479.558 3.860 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 4411625 UJHCOWJYLLGOPD-UHFFFAOYSA-N 456.451 3.827 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCO1 6193160 KERMBEMTMKYBPH-JOCHJYFZSA-N 458.672 3.732 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCC3)cc2c1 6197009 RLWIFEYKMTVTPN-HSZRJFAPSA-N 462.529 3.676 0 40 JHAB CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1 8437914 BYVGHTJAPCUMAU-UHFFFAOYSA-N 478.416 3.832 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2oc3ccccc3c21)Nc1ccc(F)c(Cl)c1 8589244 QUHILYXVXUDZHH-UHFFFAOYSA-N 467.840 3.982 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccco2)nc2ccccc12 8727204 CTFZEJQKCZYLCC-UHFFFAOYSA-N 463.515 3.768 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1cccc(Br)c1 8770414 UGBCNNRXWOWMRL-UHFFFAOYSA-N 460.259 3.563 0 40 JHAB CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8772059 RCJVJLUYNLFGOS-AOIWGVFYSA-N 478.615 3.566 0 40 JHAB COc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8851931 DKDNUPXDPRRLCJ-UHFFFAOYSA-N 459.568 3.923 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 8892796 ZCQGLMPEQVHKSH-SFHVURJKSA-N 456.520 3.710 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9057866 VSTUSVMLMVGGCF-UHFFFAOYSA-N 454.504 3.910 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9126000 KTYKDGIFOCEJAG-UHFFFAOYSA-N 484.405 3.867 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)cc1 9200374 HHGCZQUWEIBWKL-UHFFFAOYSA-N 495.298 3.859 0 40 JHAB C[C@@H]1c2cccn2CCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9245663 OMRCTCMCJFQAOJ-QGZVFWFLSA-N 467.547 3.667 0 40 JHAB Nn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(SC(F)F)cc1 9254599 XGYKRCHAUMBMAD-UHFFFAOYSA-N 455.487 3.756 0 40 JHAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1 9363956 XHOHPOKYOUEOOE-UHFFFAOYSA-N 465.434 3.851 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NC3CCCC3)nnc12 9376419 AYFZFDKCQLPKCV-INIZCTEOSA-N 477.590 3.641 0 40 JHAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(F)cc2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9426889 CADOTTPJHSYOTK-LJQANCHMSA-N 469.542 3.847 0 40 JHAB O=C(CNc1ccccc1C(=O)NCCc1ccccc1)Nc1ccc(N2CCOCC2)cc1 9439101 VODIVHILDLHQIU-UHFFFAOYSA-N 458.562 3.546 0 40 JHAB CCCCn1c(/C=C/c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9439675 OKXHGNUVASWHTJ-WEVVVXLNSA-N 469.563 3.756 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9493984 ZWCAHSLUUJOYOP-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9635580 WBUPINCEEANVAG-UHFFFAOYSA-N 497.602 3.817 0 40 JHAB CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)nn1 9650558 UCILVDFAEDOHCY-UHFFFAOYSA-N 458.348 3.655 0 40 JHAB O=C(CSc1nnc(NC2CC2)s1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9672678 ATJHVRZOTDMAKL-UHFFFAOYSA-N 459.519 3.699 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1CCc1ccc(F)cc1 9726805 QVCQEYOHZOYJEL-SFHVURJKSA-N 491.610 3.822 0 40 JHAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9749516 DSDYKSFIPNAXFS-NRFANRHFSA-N 471.623 3.608 0 40 JHAB Cc1c(C(=O)OCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3 9794616 JZGVHFKDKQGHBZ-HXUWFJFHSA-N 487.581 3.970 0 40 JHAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCc1ccco1 9831497 XPQAIAFTQFJNQT-UHFFFAOYSA-N 461.909 3.588 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2c1CCCC2 10754581 HQYYUTOPYCQRSH-CYBMUJFWSA-N 468.622 3.514 0 40 JHAB CCOc1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl)O[C@H](C)C2 10853082 FJQXHRNQTXEBDT-GFCCVEGCSA-N 473.378 3.975 0 40 JHAB CCc1cc2c(=O)n(CCc3ccc(OC)c(OC)c3)c(S[C@@H](C)C(=O)OC)nc2s1 11307757 XFQNBHLBRFRESF-ZDUSSCGKSA-N 462.593 3.934 0 40 JHAB NC(=O)[C@H](OC(=O)COc1c(I)cc(Cl)c2cccnc12)c1ccccc1 11747193 WLNWQYNWNYDPEB-QGZVFWFLSA-N 496.688 3.641 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)CNC(=O)c3ccc4nc(-n5cccc5)sc4c3)c2c1 12322856 ZXIAFWVUBLOGDB-UHFFFAOYSA-N 473.558 3.666 0 40 JHAB CCOC(=O)c1c(CN2CCOCC2)oc2cc(Br)c(OC)c(Br)c12 12413781 YYPODTADLLHPCO-UHFFFAOYSA-N 477.149 3.975 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(Cl)c2)CC1 12527697 FABZWTXVYMQDRK-UHFFFAOYSA-N 491.057 3.909 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)Cc2nc(C)cs2)CC1 12567424 XVWGTYMZGHOWTE-VWLOTQADSA-N 478.618 3.917 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 12584720 CHSLQPVYNHRNPC-UHFFFAOYSA-N 451.548 3.815 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)ccc2C)c(C)c1 12649089 RRMAVSXGWYZABU-SFTDATJTSA-N 495.601 3.692 0 40 JHAB CC(C)[C@H](NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)OCCO2 12772221 CPUJGRFMKCYIEN-FQEVSTJZSA-N 461.444 3.644 0 40 JHAB Cc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c(C)c1 12817096 QTXCJIRXTIGIGN-UHFFFAOYSA-N 460.596 3.683 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3sc(C)nc3-c3ccc(F)cc3)CC2)c(C)c1 12862017 WZSAUXRUBJOBMG-UHFFFAOYSA-N 487.622 3.950 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1C 13112727 KXVOIOKKRPEINQ-MHZLTWQESA-N 456.498 3.753 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC 13497091 JYUUQXDIKHDUAB-SANMLTNESA-N 493.608 3.877 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499111 SPOKULDTBNIVGL-QHCPKHFHSA-N 452.603 3.920 0 40 JHAB Cc1csc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)n1 13505627 LBPYXSQZPGTFOO-ZJSXRUAMSA-N 498.649 3.978 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1 13565345 VMUCEOBXCKPANQ-UHFFFAOYSA-N 459.959 3.652 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(-c3ccccc3)noc2n1 13641797 QWNGHFZAOYUYNQ-UHFFFAOYSA-N 496.976 3.998 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nnc3c(n2)[nH]c2ccccc23)c2ccccc2)cc1 13945448 HXLZWYKHROLIGU-HXUWFJFHSA-N 490.570 3.626 0 40 JHAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C 14108931 VJMJAGORUQBHDX-JXFKEZNVSA-N 466.611 3.557 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 14137658 UZAHLZBWKWEZOK-UHFFFAOYSA-N 480.977 3.699 0 40 JHAB COc1ccc2cc(CN(C)C(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)ccc2c1 14165990 KBPIXDUTJHGAGQ-HSZRJFAPSA-N 468.575 3.578 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 14890748 GPTNLPKUVMTAGQ-GOSISDBHSA-N 480.005 3.537 0 40 JHAB COc1ccc(-c2nn3c(SCC(=O)Nc4ccc(C)c(Cl)c4)nnc3nc2O)cc1 15882043 AGWTXLDKHUSJMD-UHFFFAOYSA-N 456.915 3.593 0 40 JHAB Cn1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17149102 ATFAVRCJRKGIBO-UHFFFAOYSA-N 495.505 3.653 0 40 JHAB Cc1nc(COc2ccccc2C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)cs1 19486087 KBRZXSSUGRUDFA-QFIPXVFZSA-N 452.532 3.787 0 40 JHAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)ccc1Cl 19934361 CUDWLVWCCDAYOW-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB COc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1Cl 19935362 RGHXVLGJFOGMDU-UHFFFAOYSA-N 459.351 3.804 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008232 AHBWHTCMFUQMSW-NTKDMRAZSA-N 454.567 3.853 0 40 JHAB COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009723 VLVBJPLZFQLGEJ-LJQANCHMSA-N 474.966 3.886 0 40 JHAB Cc1cc(NC(=O)c2ccccc2C)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1 21113715 RODUZZLRFFHZHU-UHFFFAOYSA-N 453.506 3.780 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)nc2)[C@H]1c1ccccc1OC 21131720 MVGUFCGVNSPWCP-ATIYNZHBSA-N 479.625 3.561 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OC/C=C/c1ccccc1)n2C 22159147 YYXISHICGRENQB-FMIVXFBMSA-N 455.580 3.793 0 40 JHAB COc1cc(C(=O)NCC(C)C)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253849 XOWSOULYPPDAPX-UHFFFAOYSA-N 454.976 3.709 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1 22271755 PJHURDWWHPDHHX-XMMPIXPASA-N 481.574 3.572 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 22275262 YEFDWETUWFPUGG-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB COc1ccc2nc(N(CCn3cccn3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1 22602985 SHABFYZHDZMBBD-UHFFFAOYSA-N 475.530 3.502 0 40 JHAB Cc1ccc(F)cc1NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2C)n1 22623291 IAKFBBVHZZBAQU-UHFFFAOYSA-N 497.454 3.568 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2ccc(SC)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697290 VDUNOHNFFIWCQF-DEOSSOPVSA-N 450.608 3.911 0 40 JHAB O=C(NCc1ccccc1)C1CCN(C(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 22885088 YRHYAQNAQAUXJU-QQJVBVIDSA-N 477.649 3.749 0 40 JHAB COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 22942529 LALGJTNAQSEQDW-UHFFFAOYSA-N 453.352 3.598 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)cc1 25426824 PLSVUPYYPTVXRD-UHFFFAOYSA-N 479.628 3.829 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccccc1 25767339 FRUDWFJQLZMTKS-OAQYLSRUSA-N 475.614 3.785 0 40 JHAB COc1ccc(OC[C@H](O)CN(Cc2ccccc2)C[C@@H](O)Cn2ccc3ccccc32)cc1 27228722 BYWXMQUZGWGPCS-JWQCQUIFSA-N 460.574 3.953 0 40 JHAB CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 31157739 GQHHHBATDOXAEP-RYHZDKHQSA-N 470.606 3.543 0 40 JHAB biogenic,in-vitro O=C(NCCc1cn2c(n1)CCCC2)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32803556 JKNNQLKVEQSCNO-UHFFFAOYSA-N 470.927 3.751 0 40 JHAB CCOC(=O)c1c(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc2c1C 32896036 NWDIZMQHVYELRF-UHFFFAOYSA-N 482.558 3.861 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3cccc(C)c3)C2=O)o1 33740984 HNYCFLUIIVGPHJ-NDENLUEZSA-N 491.456 3.955 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 40023321 QGTUFMVFFDBYRP-GAJHUEQPSA-N 474.579 3.815 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c1S(=O)(=O)c1ccccc1 49421549 ZWAYNYBREPPVRK-UHFFFAOYSA-N 475.364 3.699 0 40 JHAB COc1cc(C(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)cc(OC)c1OCC(N)=O 62590046 VRDBIQYNMWRVLR-JOCHJYFZSA-N 499.361 3.850 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(Cl)cc3)Oc3ccccc32)cc1 64986276 BHOVYVAOEQVLBU-JOCHJYFZSA-N 472.950 3.621 0 40 JHAB CSCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCN(Cc2ccccc2)CC1 80355496 RRMMDBMINIMIDG-OAQYLSRUSA-N 451.592 3.629 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(F)cc4)N4N=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 100688939 ICZYIQCAMFQCRZ-YCAMKHIRSA-N 453.473 3.896 0 40 JHAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN(c2ccc(Cl)cc2)CC1 101373083 GLANRAKTMQSFTI-UHFFFAOYSA-N 465.981 3.879 0 40 JHAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)Nc1ccc(C)c(S(=O)(=O)N4CCCCCC4)c1)(C3)C2 102851003 QLQRBZXGXFPQDC-ITYMFSOSSA-N 487.666 3.973 0 40 JHAB CNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108823441 XIQZMFNLOKUSDP-UGUYLWEFSA-N 461.563 3.541 0 40 JHAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 197668457 DQOXQZKSMFVKIQ-OAQYLSRUSA-N 457.530 3.682 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222401751 LOMUCDMSSOZHGD-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223069855 RDIAANAONOUMDO-DEOSSOPVSA-N 450.966 3.631 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)s1 223094987 BXVLWACPGPDCGE-UHFFFAOYSA-N 478.621 3.801 0 40 JHAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(Cl)c3Cl)n2)cc1 223577162 JNUNBDLFLRVXHZ-UHFFFAOYSA-N 458.323 3.929 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223621876 XKQGDGQFQAETCQ-FQEVSTJZSA-N 487.666 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3=CCCCC3)Oc3ccc(C)cc32)cc1 224516249 PFNHQGUKEWTRBK-QHCPKHFHSA-N 456.564 3.577 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224631222 HNHHYOFOECSJAL-XMMPIXPASA-N 457.640 3.760 0 40 JHAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 224864376 VMNRUQCWTVIOAV-UHFFFAOYSA-N 467.429 3.965 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(Cl)cc1 225130596 FQDHPEYIEBXGKP-UHFFFAOYSA-N 450.988 3.772 0 40 JHAB CCOC(=O)c1cnc(NC(=S)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nc1C 225226142 FRKDAZOHYJQFKR-AWEZNQCLSA-N 457.339 3.771 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2OC)C2CCCCC2)cc1 226063722 ITLUMRRXAZEWAD-UHFFFAOYSA-N 490.622 3.742 0 40 JHAB C[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260840334 UNRPZFHRVDUISH-STQMWFEESA-N 473.378 3.797 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 408617775 JOFLDPHFGJXQFG-UHFFFAOYSA-N 470.503 3.544 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1 408652710 GXGVTRCFYHXEPY-QGZVFWFLSA-N 472.925 3.750 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)cc1 408662029 MTRGDVPKOKDDCS-QRFZFNIYSA-N 494.931 3.846 0 40 JHAB Cc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)[nH]c2ccc(F)cc12 643554685 IPGXSCHJFVGVID-HHHXNRCGSA-N 479.552 3.748 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCN(C)CC3)ccc21 643574240 KVAZHCDBJJCXEH-UHFFFAOYSA-N 477.653 3.788 0 40 JHAB CO[C@H]1[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@@]2(CO2)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C 669679160 NGGMYCMLYOUNGM-KCENZGPQSA-N 458.551 3.915 0 40 JHAB Cc1cccc(N2CCN(c3c(C(=O)N4CCOCC4)cnc4ccc(Cl)cc34)CC2)c1 825570687 BINNZPHWCJQIHY-UHFFFAOYSA-N 450.970 3.996 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2F)cc1 1015623 WTIPUSIQIJPEDR-UHFFFAOYSA-N 481.593 3.674 0 40 JHAB Fc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 1337504 PASGGEPJSHEJRO-JOCHJYFZSA-N 452.534 3.973 0 40 JHAB Cc1cc(C)nc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3cc(C)cc(C)n3)cc2C(=O)O)c1 1738180 IITAYGVKEQCVLG-UHFFFAOYSA-N 462.462 3.611 0 40 JHAB Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2136796 PAJYZTOAWHRLFC-CWTRNNRKSA-N 484.892 3.521 0 40 JHAB biogenic CC(C)C[C@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)O 2270923 JGPHPGOLTQZHFB-LJLZWOEMSA-N 459.340 3.836 0 40 JHAB Cc1nn2c(=O)/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCC(C)C)cc3)sc2nc1=O 2302124 WSCDLXMWURICGE-HAHDFKILSA-N 499.596 3.645 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 2644643 KRGGIPFTEPLQSK-UHFFFAOYSA-N 485.528 3.825 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccccc1Cl 3376399 BXPPXURWIFOSHW-UHFFFAOYSA-N 458.923 3.614 0 40 JHAB COc1cc(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC(C)=O)c(OC)c1OC 4976478 QVGAMOFSYAGTGJ-UHFFFAOYSA-N 453.532 3.513 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 6075042 KHYSKNQAKVNWSC-QHCPKHFHSA-N 463.513 3.848 0 40 JHAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 6550857 VXDGQPRJGKKGPL-QHCPKHFHSA-N 495.557 3.633 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccnc2)cc1 8591879 LSOVMRKIDQBVCU-QFIPXVFZSA-N 490.491 3.764 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2cccs2)cc1 8601299 JRKDUDLUIHGANY-FQEVSTJZSA-N 477.007 3.658 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 8892802 ZCQGLMPEQVHKSH-GOSISDBHSA-N 456.520 3.710 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCN(c2ccc(F)cc2)CC1 9011036 MRBVUGGJUZFMHC-UHFFFAOYSA-N 478.549 3.618 0 40 JHAB CCc1sc(-c2nnc(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1C 9157726 ZHOMHBYXBPWFEI-UHFFFAOYSA-N 455.584 3.576 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 9223882 OPGYMQCDYGRTLX-UHFFFAOYSA-N 484.530 3.657 0 40 JHAB O=C(Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3)Nc1ccc2c(c1)OCCO2 9228313 CMGLXXFYSPBUAP-UHFFFAOYSA-N 499.523 3.795 0 40 JHAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCCCC3)n1-c1sc3c(c1-2)[C@@H](C)CCC3 9233209 FXNAOYYBYKZJKU-LBPRGKRZSA-N 455.613 3.743 0 40 JHAB Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9398085 MRJDPTUOWJFNED-UHFFFAOYSA-N 478.014 3.972 0 40 JHAB C[C@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc2c(c1)CCCC2 9413759 JGQBERPKQBKAKZ-SFHVURJKSA-N 497.617 3.525 0 40 JHAB Nc1nc(SCC(=O)Nc2cccc(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518157 XMSVQVVAHFPEOT-UHFFFAOYSA-N 464.334 3.642 0 40 JHAB CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccc(C(C)(C)C)cc1 9579677 ZXJBAEVNTDKSCE-NRFANRHFSA-N 456.564 3.629 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2SCc2c(C)noc2C)CC1 9595254 VPRSUKMRXDLFDQ-UHFFFAOYSA-N 460.552 3.542 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 9632729 IHJVWHRRZQTTSK-UHFFFAOYSA-N 464.543 3.538 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9633376 VCCPCQGVNAFSRL-UHFFFAOYSA-N 470.485 3.907 0 40 JHAB COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)cc(OC)c1 9707451 CTXLNDJIDBTQOY-UHFFFAOYSA-N 473.595 3.673 0 40 JHAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9834373 GTPUEXMTACFGQB-FQEVSTJZSA-N 467.934 3.598 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9904158 LAIPXWLRBKTPIB-UHFFFAOYSA-N 499.614 3.833 0 40 JHAB CCc1ccccc1NC(=O)CSC(Nc1cccc(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974230 XLZQLTONIIXTFA-UHFFFAOYSA-N 466.563 3.603 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)cc1 10138944 SZMNVBCEPZRKEN-XMMPIXPASA-N 469.582 3.992 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12545710 XNYVPTLKITVCBZ-UHFFFAOYSA-N 467.566 3.609 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(Cl)cc1 12580330 QKTAQPKTYFALIY-NRFANRHFSA-N 490.988 3.519 0 40 JHAB CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)C1CCN(S(=O)(=O)CC)CC1 12757993 NLLVAGPUIQXPND-UHFFFAOYSA-N 480.608 3.601 0 40 JHAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12758431 ZBMTWBFGTDHEHH-UHFFFAOYSA-N 475.419 3.886 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2ccccc2c1 12776168 MDYOGCLMIDRTFA-CBZJRKILSA-N 473.529 3.646 0 40 JHAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(Cn2nc(C3CC3)[nH]c2=S)CC1 12897570 HTAMVXGPWUJGKD-UHFFFAOYSA-N 461.657 3.830 0 40 JHAB Cc1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1S(=O)(=O)N(C)C 12927160 YQDUKHKRFCFSOF-UHFFFAOYSA-N 487.651 3.722 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 13108405 BBCUOTULBBSOCX-GOSISDBHSA-N 492.041 3.539 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3C2=O)cc1 13141477 JZDRMTFRTZYLOI-CALCHBBNSA-N 464.518 3.547 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2COCCO2)c(C)c1 13499225 SVMNEGYUHZHRJG-JOCHJYFZSA-N 484.618 3.677 0 40 JHAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)OCO3 13503602 OHGHBELNZWEHQS-UHFFFAOYSA-N 473.576 3.507 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 13504775 PWAAIVVETXUKJR-VWLOTQADSA-N 476.531 3.920 0 40 JHAB CCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2cc(Br)ccc21 13749408 BUNGAIPLMQWOON-ZCXUNETKSA-N 499.365 3.784 0 40 JHAB CCOC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 14124353 YMHFLVUNEMPIPM-LJQANCHMSA-N 490.931 3.970 0 40 JHAB O=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14197514 JFCLHWCKPDGJOP-OAQYLSRUSA-N 476.982 3.691 0 40 JHAB C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C1=O 15003154 CATRXNMCDWZATB-MRXNPFEDSA-N 450.539 3.962 0 40 JHAB CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 15957570 ZZJFQBONDSFONH-IDCDSMMUSA-N 471.601 3.935 0 40 JHAB biogenic COc1ccccc1N1CCN(C(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)CC1 16842227 MOZQKCULVXHWRY-UHFFFAOYSA-N 488.617 3.813 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(O)cc4)nn32)cc1OC 17243559 FUSUAQRQVLAOCK-HSZRJFAPSA-N 484.516 3.991 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19563841 UQZOTERAHYYLNU-AREMUKBSSA-N 496.546 3.858 0 40 JHAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)Cc2ccccc2Cl)c2cccnc2)ccc1F 19797378 QJCUMXVQENWNKH-NRFANRHFSA-N 482.986 3.817 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 20454345 AFZMTKRWVSCZBB-GOSISDBHSA-N 484.549 3.978 0 40 JHAB O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2noc(-c3ccccc3)c2c1 20649561 OTYZQDYLILGGJI-UHFFFAOYSA-N 454.530 3.569 0 40 JHAB CC(C)c1cc(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cnn(C(C)C)c2n1 21740883 BBXPDZINDGFSIB-UHFFFAOYSA-N 474.583 3.622 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)c1 22537068 OULSKSURVVTQAH-INIZCTEOSA-N 458.511 3.891 0 40 JHAB CCCCc1nnc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)s1 23365019 MAAGDNWXALAPKG-QGZVFWFLSA-N 462.572 3.548 0 40 JHAB Cc1ccc(NS(=O)(=O)c2c(C)n[nH]c2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1 24101179 RRFHPISZUCVSRJ-UHFFFAOYSA-N 454.961 3.590 0 40 JHAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 25421209 OQWJPMAEKRKKCC-UHFFFAOYSA-N 476.904 3.732 0 40 JHAB CC(=O)c1ccccc1OCCSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1 26614563 BOFOYZNLRNFJAK-UHFFFAOYSA-N 470.570 3.790 0 40 JHAB O=C(OCc1cnn(-c2ccccc2)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 29867000 BJDHVARBIWFWEK-QHCPKHFHSA-N 479.533 3.644 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)N(C)C)cc1 32960906 RPDDBCOBMDUWPU-SANMLTNESA-N 493.629 3.869 0 40 JHAB COc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)CC2 33414561 MVALUFQZMKOHTO-UHFFFAOYSA-N 480.634 3.982 0 40 JHAB COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC 35828024 SGGYYSCWAPCMGF-UDZXTKBFSA-N 468.594 3.697 0 40 JHAB biogenic CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 44872586 ZKPWJELMQBAIJY-QFIPXVFZSA-N 464.031 3.797 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 44872715 LYLOLYANWFPJSQ-UHFFFAOYSA-N 490.069 3.794 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318507 NCGJCNHSYOGNDN-DEOSSOPVSA-N 483.012 3.950 0 40 JHAB O=C(COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCc1ccccn1 58066708 ZKYDSFGUOHVCJQ-HHHXNRCGSA-N 479.024 3.775 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccc(C)cc3)c(=O)c21 64817115 PNNHACMHNBTUEC-UHFFFAOYSA-N 453.612 3.819 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 64986376 KMELWOOCPXBCFT-DEOSSOPVSA-N 482.558 3.997 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O)[C@@H]1COc2ccccc2O1 97985951 QWGGTFKQFQUVHW-DKFVHQPUSA-N 479.341 3.986 0 40 JHAB CCS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1OC)C=C(c1ccc(Br)cc1)N2 101618414 WMNXAWVIHJWLOW-KRWDZBQOSA-N 490.383 3.867 0 40 JHAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 102289579 OOHCYNXWBBSFFB-ZIAGYGMSSA-N 450.973 3.598 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102291406 VXNSEUKLQWKBJG-ZNAOMFPMSA-N 453.366 3.858 0 40 JHAB CC(=O)c1cccc(NC(=O)C(=O)[C@@H](C(=O)c2ccccc2F)[C@H]2OC(=O)c3ccccc32)c1 102987143 TWACPZUQKAKMOC-QPPBQGQZSA-N 459.429 3.947 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1 144186853 GGKHHPACKWZIDG-OAQYLSRUSA-N 457.530 3.682 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 222400638 JMLBGYKWVGUZOK-HSZRJFAPSA-N 463.578 3.703 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222568764 DCPCBMOYKREQMW-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O 222702049 RQMSNTMYXPBHMA-KSSFIOAISA-N 452.960 3.533 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222927907 ZTMTTZSFBZESLL-IBGZPJMESA-N 494.057 3.748 0 40 JHAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223209084 WMFWISWPVRPVIP-AREMUKBSSA-N 462.565 3.897 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223511134 JNZCCDGYDKBIMR-IBGZPJMESA-N 454.567 3.733 0 40 JHAB COc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C 224223444 PBPOSIDGYYHDLF-UHFFFAOYSA-N 452.598 3.678 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 257256743 KMSQGWWJFCMYKI-QHCPKHFHSA-N 463.969 3.930 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260968338 MCFXMIKSDHYUGN-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB CCC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408582834 FJTIGFBYXFRGDY-HNAYVOBHSA-N 453.402 3.644 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)C1 408584032 LFPXNAFSJWFKEW-PKOBYXMFSA-N 465.015 3.887 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)c1 408701164 SOKQAPARCNEEIH-UHFFFAOYSA-N 476.595 3.875 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409061761 HQJWTEMELQSFFX-UHFFFAOYSA-N 492.384 3.922 0 40 JHAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccc(C)cc4)C3=O)cn(CC(N)=O)c12 409126931 BVEMYJYVPCBPDW-NHDPSOOVSA-N 461.543 3.917 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409239725 DPGGLATTXIWJIG-CXUHLZMHSA-N 475.295 3.648 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2cccnc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367414 XNVNAPQOQDNJIV-UHFFFAOYSA-N 451.592 3.823 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 604382078 CIMYALHJDWJWEK-OHUMZHCVSA-N 491.485 3.872 0 40 JHAB biogenic,in-vitro COc1ccccc1CN1CCC2(CCCCOCCCNC(=O)[C@H](CC(C)C)NC2=O)CC1 643581700 RYLSEQBVFALVLO-QHCPKHFHSA-N 473.658 3.515 0 40 JHAB CCS[C@H](C)c1noc(CN(C)C(=O)[C@@]2(F)CCN(C(=O)OCc3ccccc3)C2)n1 1525794700 PFUGNYKTRTWEAR-QVKFZJNVSA-N 450.536 3.593 0 40 JHAB COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCC(OC)OC)ccc2c1 1547200838 KAARHYVRQLFEKF-UHFFFAOYSA-N 451.475 3.801 0 40 JHAB COc1cccc(CNC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(Cc4ccc(C)cc4)C3)c2)c1 1889145803 HNTUWAMQOJHNLZ-QHCPKHFHSA-N 471.557 3.921 0 40 JHAB Cc1ccccc1C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)C1 1325234 CLHNXPNYYRPBMU-QGZVFWFLSA-N 462.941 3.545 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 1381848 HYXMQZROEVQSCC-SANMLTNESA-N 495.587 3.684 0 40 JHAB O=C(CN(C1CCCCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCc2ccccc21 3339118 YYYPRSXYVFMDHH-UHFFFAOYSA-N 470.591 3.761 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCc2ccccc21 3517600 KOEONHVZULGGDC-UHFFFAOYSA-N 465.550 3.540 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)cc1 8710342 VDQVGKIJCMHSNU-UHFFFAOYSA-N 471.608 3.604 0 40 JHAB O=C(CSc1ncccc1C(=O)NCCCn1cnc2ccccc21)Nc1ccc2c(c1)OCO2 8778550 HHYFQYKVTHFWLD-UHFFFAOYSA-N 489.557 3.711 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(C)cc(C)cc23)c1 8876775 AIKVBGXCLPSXDK-WEVXLUSXSA-N 469.607 3.838 0 40 JHAB biogenic COc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)c(C)c2c1 8880986 LNDCMCXITRVFCF-GJZGRUSLSA-N 458.536 3.800 0 40 JHAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 9089493 XSPNDVAJUDFNBY-OAHLLOKOSA-N 467.932 3.834 0 40 JHAB Cc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(N5CCCC5=O)cc4)CC3)n2)cc1 9129765 ANLFDRLAHZLHTA-UHFFFAOYSA-N 482.631 3.756 0 40 JHAB CC(=O)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9293561 KAEOTRDEZHXOGW-JPYYHWIRSA-N 453.473 3.783 0 40 JHAB Cc1c(CCC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9305390 ZLMITXIHNQFGLV-KRWDZBQOSA-N 483.517 3.890 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1 9412619 WBPODFRBAGEHKG-KRWDZBQOSA-N 470.551 3.951 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1 9491561 CCDKTSACINKZHS-UHFFFAOYSA-N 477.999 3.904 0 40 JHAB Cc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCCCC1 9508863 HXOLYVNGERZUCJ-UHFFFAOYSA-N 483.590 3.575 0 40 JHAB COc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1OC 9517723 KTFKUYUEMAQOIR-UHFFFAOYSA-N 483.981 3.937 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)ccc1Cl 9583448 WCFZTRTYZCQQSR-UHFFFAOYSA-N 479.938 3.843 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9616731 UNQRUSGXSRXFHV-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1S(=O)(=O)Nc1ccc(C)cc1 9635338 OVLXEQYOGFTANC-UHFFFAOYSA-N 480.542 3.551 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)NC(C)(C)C2=O)cc1 9646491 PAVWSPQSALRJFZ-QHCPKHFHSA-N 470.529 3.857 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)CC2)cc1 9676654 PXXYWKKHDMTGEZ-AWEZNQCLSA-N 487.405 3.739 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)c1 11990263 LVNZXNQTDYHNMP-UHFFFAOYSA-N 461.565 3.740 0 40 JHAB Cc1cc(Br)cc(C)c1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 12138030 ABFSCDPSFZXMGN-CQSZACIVSA-N 455.374 3.722 0 40 JHAB COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2cccc(Cl)c2)cc(OC)c1OC 12361839 AGQKVDHGMUGGGE-NRFANRHFSA-N 462.955 3.961 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(NC4CCCC4)c4ccccc4n3)CC2)cc1 12461830 FDYBCJJENRWTCR-UHFFFAOYSA-N 451.596 3.804 0 40 JHAB CC[C@@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 12554350 GFFFLXMOAMWNSS-CABCVRRESA-N 487.603 3.996 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1ccc(N2CCCC2)cc1 12556249 XBZFOEYHTYTBER-UHFFFAOYSA-N 497.448 3.539 0 40 JHAB CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C1 12620629 KSFDBKDTUOVHMQ-OAHLLOKOSA-N 474.970 3.864 0 40 JHAB O=S(=O)(c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1)N1CCCC1 12634473 RIXDZSQNWNGQTP-UHFFFAOYSA-N 462.619 3.778 0 40 JHAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12698602 YQMDRGNNILEPFK-UHFFFAOYSA-N 463.987 3.663 0 40 JHAB CCOc1ccc(NC(=O)COc2ccccc2Br)cc1S(=O)(=O)N(CC)CC 12790766 XYADGVQSMRZMGQ-UHFFFAOYSA-N 485.400 3.896 0 40 JHAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Oc1ccc3c(C(F)(F)F)cc(=O)oc3c1)C2=O 12853068 HSBFOYZWQFLNDM-VERVWZFWSA-N 480.439 3.854 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)C(=O)[C@H]2C)cc1 12998807 MASAUPFWIJNRDW-GCJKJVERSA-N 468.985 3.759 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13001713 RKSUPXUFKWWTRM-UHFFFAOYSA-N 487.025 3.860 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1ccc(OC)cc1 13024555 GTUHTJLVWHQRPX-RUZDIDTESA-N 495.624 3.741 0 40 JHAB O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccccc1C(F)(F)F)NC1CCCCC1 13506558 CSVZSDYPCOOHKK-UHFFFAOYSA-N 467.513 3.979 0 40 JHAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2Br)n1 13597965 BWSPWHWSTWGTMB-UHFFFAOYSA-N 461.179 3.978 0 40 JHAB CC(=O)Oc1ccc2c(C)c(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)oc2c1OC(C)=O 13609774 SJGUTVFKEGYLJI-OAQYLSRUSA-N 463.486 3.688 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 13646784 KOWOBMJNCQYWBE-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 14095958 DPEQXWNIRNLIBH-HNNXBMFYSA-N 487.541 3.881 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 14411847 WZBOCRSHWNPOLR-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C)N1C(=O)COc2ccccc21 15019024 SOUZFNQHYUUKIL-GFCCVEGCSA-N 475.933 3.825 0 40 JHAB COc1cc(C[C@H]2CC(CNCCc3c[nH]c4ccc(C)cc34)=NO2)c(OC)c2c1OCO2 15085831 RPPSDNGAZLERCV-IBGZPJMESA-N 451.523 3.742 0 40 JHAB Cc1nn(C(=O)c2cc3c(s2)CCCC3)c(C)c1S(=O)(=O)N1CCc2ccccc2C1 15865228 CLPUGUKMEYWDSB-UHFFFAOYSA-N 455.605 3.876 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15968562 YMHOBMDDUHXZBH-HNFJUSDZSA-N 499.998 3.854 0 40 JHAB biogenic O=c1nc2s/c(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2nc1Cc1ccccc1 16734589 UCMBCPFTMAFSPQ-MOSHPQCFSA-N 481.455 3.929 0 40 JHAB O=c1nc2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2nc1Cc1ccc(Cl)cc1 16735276 KZYQPKAYHBAZES-SXGWCWSVSA-N 450.734 3.610 0 40 JHAB COc1ccc(C(=O)c2ccc(N3CCN([C@H]4CC(=O)N(c5ccc(F)cc5)C4=O)CC3)cc2)cc1 18271260 CUHQINNHKYSKEG-VWLOTQADSA-N 487.531 3.519 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2ccc3c(c2)OCO3)N(C)S(=O)(=O)c2ccccc2)cc1 19936067 ZQGOALPXBIKKOG-NRFANRHFSA-N 468.531 3.815 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)c1 20007157 HJEHGBXQYNFBJF-NRFANRHFSA-N 484.574 3.549 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 20460067 AWUOTCXXASQTKT-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(C)Cc1nc2ccccc2s1 22075497 PLMHHBJPRKWSCM-MRXNPFEDSA-N 483.565 3.878 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccc(OC)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697587 QLZHQGQQFTVIJL-SANMLTNESA-N 481.568 3.568 0 40 JHAB O=c1[nH]c(CN[C@@H](CN2CCOCC2)c2ccccc2)nc2scc(-c3ccc(F)cc3)c12 22801256 XUFBOJAKZMIEMH-NRFANRHFSA-N 464.566 3.954 0 40 JHAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)s1 23107954 NZORAJUMGBFLKM-UHFFFAOYSA-N 452.907 3.875 0 40 JHAB O=C(NN1C(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)SC1=S)c1ccccc1 23738564 OKBINBGDBILQTO-ZROIWOOFSA-N 464.322 3.904 0 40 JHAB CCOc1ccc(CN2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)CC2)cc1 23873083 FSPCCXVVDYKCNJ-UHFFFAOYSA-N 485.650 3.526 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)CNc2ncccn2)sc(Cl)c1-c1ccccc1 24756636 UIHOFSONDXTMIZ-UHFFFAOYSA-N 474.926 3.629 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cn2nc3c(Cl)cc(Cl)cn3c2=S)CC1 25266451 NMJROQWIQCQSIX-UHFFFAOYSA-N 492.841 3.789 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CN(Cc1ccc3c(c1)OCO3)C1CCCC1)CC2 27236379 BYRQLWKFMBMCSW-UHFFFAOYSA-N 452.551 3.762 0 40 JHAB O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccn(Cn2cc(Br)cn2)n1 28230650 BREZFPLGEYJATP-UHFFFAOYSA-N 478.713 3.638 0 40 JHAB CCn1c(COc2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 31677849 CRBBZLYDWILPBU-UHFFFAOYSA-N 457.552 3.596 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Oc3ccc(C(=O)c4ccc(F)cc4)cc3)C2=O)cc1 32962541 OJWJRDWDLRXPSQ-SANMLTNESA-N 460.461 3.738 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c1 33087702 MAIIVSMCPBLGGY-UHFFFAOYSA-N 485.631 3.912 0 40 JHAB Cc1cc(SCC(=O)Nc2ccc(F)cc2F)nc2ccc(S(=O)(=O)N(C)C)cc12 33087797 QLOQNBDKRLZQRK-UHFFFAOYSA-N 451.520 3.803 0 40 JHAB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1nccs1 33400406 WCFBFDHVSCNBHP-BQYQJAHWSA-N 474.999 3.634 0 40 JHAB CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(C)cc2)c1 35378688 MBOKTNVKUPNTQS-UHFFFAOYSA-N 481.530 3.529 0 40 JHAB CC(=O)c1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4cc(NC(=O)C(C)C)ccc34)CC2)cc1 36357622 PGZUTGWTCAGCGN-DEOSSOPVSA-N 462.550 3.913 0 40 JHAB CC(C)(C)C(=O)Nc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 40049425 ISVCNJJRMJPDGZ-UHFFFAOYSA-N 457.552 3.506 0 40 JHAB Cc1ccc(C(=O)NC(C(=O)N2CCOCC2)=C(Nc2ccccc2)Nc2ccccc2)cc1 41154937 QVBFKUOGXQXQEK-UHFFFAOYSA-N 456.546 3.977 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1ccc(F)c(Cl)c1 57426757 MFWNSHJFSQOAPB-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607448 ZHRMIVDZYPJIRD-QHCPKHFHSA-N 476.556 3.652 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)NCCNC(=O)c1ccccc1Cl 62575344 UBWKECAEZDYMKP-HUUCEWRRSA-N 484.043 3.513 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1ccc(-n2cncn2)cc1 62613843 XJWMKRZIKISWGD-UHFFFAOYSA-N 480.937 3.603 0 40 JHAB CCc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 64986242 WPOTUXCYOIJPMK-QHCPKHFHSA-N 452.532 3.853 0 40 JHAB COc1ccc(N2C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)c3sc(=O)n(C)c32)cc1 66089692 FIBRNJDLKNUIRQ-MRXNPFEDSA-N 456.520 3.682 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)o1 108234888 SPMRQHVMSROKME-YBEGLDIGSA-N 464.459 3.780 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 108828596 WXDSUBCUOASXIB-ZIFCJYIRSA-N 486.590 3.740 0 40 JHAB Oc1nnc(-c2ccc(Cl)cc2)c2c1Nc1nnnn1[C@@H]2c1ccc(Br)cc1 112000008 VGFXEDQUNNZVHQ-MRXNPFEDSA-N 456.691 3.946 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(F)c(Cl)c1 113482560 DZVLIFAQQFTQTI-STQMWFEESA-N 451.976 3.717 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 222671913 CIXRSLLGNOPHSX-AWEZNQCLSA-N 476.360 3.533 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222835169 NHZMTVROXVPFCX-SFHVURJKSA-N 494.057 3.746 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccco2)cc1OC 222885035 UFLGDXYDVZVGFB-QGZVFWFLSA-N 454.498 3.712 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCC(C)CC1 223105695 WNTKPLWMWCLMCD-UHFFFAOYSA-N 470.642 3.720 0 40 JHAB Cc1ccc(OC[C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1C 223125429 QNLRFJLYIYJWHX-KRWDZBQOSA-N 454.539 3.712 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223579553 CYIBYESOKFERSQ-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224417618 KXVBOCQFUZVMBK-HSZRJFAPSA-N 474.623 3.831 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224700563 PCGUYFIPAFQECH-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225113006 JIGGKFMPNAPOIR-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCSCc3ccccc3Cl)ccc21 225207966 NLWRSVLIUYEQAL-UHFFFAOYSA-N 451.013 3.851 0 40 JHAB CCOc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OCC 225524287 GCSFHLZCVRONTG-HXUWFJFHSA-N 460.596 3.510 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(C)cc3)C1)CC(C)(C)O2 225526357 TUVWLEHHCVIUGK-XMSQKQJNSA-N 472.607 3.823 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1cccc(Cl)c1 225787144 LYWFHUBABYMPBP-OAHLLOKOSA-N 457.017 3.553 0 40 JHAB COc1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)c(OC)c1 225838978 RZILJULOXCPYCR-UHFFFAOYSA-N 479.274 3.930 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242495189 FYRLKGWBFZAGTM-KNKQGSTJSA-N 450.988 3.810 0 40 JHAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccccc3Cn3cccn3)ccc2c1N 257337260 YSBBYTRONKFNEH-HXUWFJFHSA-N 474.590 3.850 0 40 JHAB COC(=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 257349652 PVOZZAQMWMLSIJ-ZXDRCBQISA-N 464.599 3.653 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1OC 260766963 KOYUBERUECIMRD-RUZDIDTESA-N 468.575 3.539 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)OCCO3)O2 260838578 SXNDSMVXIDYXFU-CJAUYULYSA-N 494.569 3.600 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260940462 IONYOPKSZPECPY-QPPBQGQZSA-N 487.666 3.792 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260951078 JXOIBCOGXKWRIL-QPPBQGQZSA-N 487.666 3.955 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 261027771 JBPVMQVDNGIJJO-PMACEKPBSA-N 491.629 3.541 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cccc1OC 408528918 HPBVEPQJOLVOID-YBFXNURJSA-N 484.530 3.539 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1 408585228 XXRCODBEZVJEOF-HXUWFJFHSA-N 451.548 3.838 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1Cl 408597980 XCICZNHDDDNUOK-NSHDSACASA-N 461.765 3.807 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1cccc(C(F)(F)F)c1 408610516 RQBWIAYVABLNOA-UHFFFAOYSA-N 483.512 3.736 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)sc2c1CCC2 408621123 OEUACVWAOBYQNI-UHFFFAOYSA-N 488.562 3.997 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1C 408641843 DCVAQHIOLNNHEE-LJQANCHMSA-N 461.470 3.895 0 40 JHAB COc1ccc(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 408656113 HIMDYUXSZOCOAA-ZDZLMVPKSA-N 490.556 3.888 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659240 KHZFLNKBNWZUHF-NXBKFZNKSA-N 484.552 3.882 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)sc2c1CCCC2 409124956 CORRFBFEUJASDQ-UHFFFAOYSA-N 464.609 3.825 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)sc2c1CCCC2 409139560 BJMALCYETPXNGI-UHFFFAOYSA-N 450.582 3.517 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccncc1 409199976 GDKPMPKZZYTWTK-RGVLZGJSSA-N 456.520 3.905 0 40 JHAB CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 521402311 FAFNDFYXJFCBJY-UHFFFAOYSA-N 476.908 3.532 0 40 JHAB O=C(CCc1nc(-c2nc[nH]n2)no1)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 556959702 CTEPWCHGCLRQRQ-GOSISDBHSA-N 482.426 3.588 0 40 JHAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CN3CCN(C)CC3)CC2)C1 643570847 TUBYMVGJOPBTQD-UHFFFAOYSA-N 484.729 3.750 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 1375793 RQESCQLSGDIYJV-UHFFFAOYSA-N 474.565 3.899 0 40 JHAB O=C(C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 1432844 AAKCLBZENKANBZ-AABGKKOBSA-N 459.468 3.986 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O 1788406 QDEUERCZUCNZGA-UHFFFAOYSA-N 488.496 3.907 0 40 JHAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2238972 UPUHVMYJCCHOTC-INIZCTEOSA-N 494.621 3.748 0 40 JHAB O=C(C[C@H]1SC(=O)N(c2ccccc2)C1=O)NC(=S)Nc1ccc(Br)cc1 2345026 NTQXRZYELPXRNI-CQSZACIVSA-N 464.366 3.921 0 40 JHAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c2C1 2637751 NPCAJTGJKZVGLE-HNNXBMFYSA-N 475.501 3.636 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1)N1CCOCC1 3285530 BQZCNJMTCXNFLV-UHFFFAOYSA-N 474.589 3.660 0 40 JHAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)N[C@@H]1CCCc2ccccc21 3346601 NSKWBSVVKWQHSH-HXUWFJFHSA-N 470.572 3.900 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147023 DQEIDWJLMGQUBB-UHFFFAOYSA-N 455.511 3.715 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1Cl 6163617 HBIPFVYCVOSNAI-OAQYLSRUSA-N 492.915 3.738 0 40 JHAB CC1CCN([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 8749254 GLZSPKHPLSOHKK-UGKGYDQZSA-N 493.670 3.877 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)nc(O)n(-c2cccc3ccccc23)c1=O 9014304 KBOMDUGLPHOAOV-QHCPKHFHSA-N 454.486 3.522 0 40 JHAB biogenic COc1cccc2cc(-c3nnc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)o3)oc12 9167846 LOJSQHHMPBWKTA-UHFFFAOYSA-N 496.545 3.839 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCOCC3)s2)cc1 9203394 NXKQXEQFTJRLFL-UHFFFAOYSA-N 499.035 3.607 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4C(=O)O)cc3)C2=O)c1 9260739 YKOTYAWYYSEGSY-OEAKJJBVSA-N 485.496 3.804 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(C3CC3)nc21 9463435 NGIVYRCLMOQXAF-XNTDXEJSSA-N 479.606 3.648 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9477341 ZRIBHEQEFQDFRQ-UHFFFAOYSA-N 478.509 3.793 0 40 JHAB COCCCN(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1 9493576 JSYYRDPIPVUMDK-UHFFFAOYSA-N 487.622 3.545 0 40 JHAB CCOc1ccc(C(=O)CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 9516599 MZSGQIZZBINGDM-UHFFFAOYSA-N 494.979 3.596 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCc2ccccc21 9636295 DZKVYIDFLCJVRW-QFIPXVFZSA-N 458.522 3.541 0 40 JHAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCc1ccccc1 9831455 IMVCELZDEUACIQ-UHFFFAOYSA-N 471.948 3.995 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@]23CSc4[nH]c(=O)sc4[C@@H]2c2ccccc2OC3=O)cc1 9914770 QRFOESBKNSYVKV-UUOWRZLLSA-N 496.566 3.785 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9986808 GFGDVXJBIYSQNC-UHFFFAOYSA-N 484.521 3.569 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1ccco1 10024555 SNTSHKADLDURMJ-UHFFFAOYSA-N 490.585 3.808 0 40 JHAB Fc1cccc(-n2c(SCc3cc(Cl)c4c(c3)OCCO4)nnc2N2CCOCC2)c1 10037258 GPSWRFAZTPHMCD-UHFFFAOYSA-N 462.934 3.960 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 10421231 JJXOBKKHHYAWJZ-UHFFFAOYSA-N 479.606 3.711 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCCS(=O)(=O)c4ccccc4)nnc23)c1 10621769 LSCQJPLKDRUIOU-UHFFFAOYSA-N 492.582 3.608 0 40 JHAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 10751670 GHXJSYHIKWVHOC-UHFFFAOYSA-N 457.379 3.975 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)NS(=O)(=O)c1c(Cl)cccc1Cl 10902261 MAZBLQMSWOQIDY-HNNXBMFYSA-N 495.432 3.838 0 40 JHAB CC(C)OCCCNC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 11121334 ZDSTZLNUWVHEAU-UHFFFAOYSA-N 467.385 3.556 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(CCCO)nn32)cc1OC 11859617 ZBQRSQVTJIZDOR-DEOSSOPVSA-N 477.565 3.846 0 40 JHAB O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 12568619 BWEKALPCGOMYCK-UHFFFAOYSA-N 469.494 3.953 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3ccc(C)cc3)N12 12602920 KFIDKOIJKFVSEG-JTMVAAEOSA-N 474.605 3.547 0 40 JHAB biogenic,in-vitro O=C(NCCCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 12750629 QLTKBEQGYXJCQG-UHFFFAOYSA-N 470.953 3.743 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccc(F)cc4nc3C)CC2)c(C)c1 12764256 SYYKARDOOQGASX-UHFFFAOYSA-N 455.555 3.754 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)c(=O)c3s2)cc1 12766177 VKPQIOBPTDZUHD-FQEVSTJZSA-N 474.586 3.524 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCC(c2ccccc2)c2ccccc2)cc1 12786666 UXHUSWZCWKUIEP-IBGZPJMESA-N 479.602 3.650 0 40 JHAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12993853 LCEWHEMGQVAFOF-UHFFFAOYSA-N 465.909 3.622 0 40 JHAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 13001838 ZSZQYRDMHVCINB-UHFFFAOYSA-N 477.945 3.600 0 40 JHAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)cc1C 13009986 BSRYSHZAZJNFOO-UHFFFAOYSA-N 450.524 3.832 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCc3c(C)nn(-c4ccccc4)c3C)CC2)cc1F 13109804 ICCGEAJOKFIWBZ-UHFFFAOYSA-N 450.558 3.914 0 40 JHAB COc1ccc(-c2nnn(CC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)n2)cc1OC 13117624 LRXGNZAWDHBCLC-HXUWFJFHSA-N 457.490 3.524 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@@H]1c1ccc(OC)c(OC)c1 13572419 BQDOOZLIHQPTBH-OAQYLSRUSA-N 488.500 3.876 0 40 JHAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1 13692413 BLQLOUSXWNHTSE-LJQANCHMSA-N 484.599 3.703 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@@H](C)n2c(=O)oc3ccccc32)c1 14212152 AXSWOHHXZQODKL-OAHLLOKOSA-N 467.503 3.604 0 40 JHAB O=C(c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)N1CCN(c2ccccn2)CC1 14240664 GGSORYAAKKZTOF-UHFFFAOYSA-N 474.945 3.637 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)cc1F 15823572 NBYZRRXPSBNWAA-UHFFFAOYSA-N 464.519 3.574 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)oc2c1C 15831281 GWICAJVKHMHZDZ-SFHVURJKSA-N 459.951 3.893 0 40 JHAB COc1cccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 16558703 FOQQGIQVVOTPGK-UHFFFAOYSA-N 480.030 3.984 0 40 JHAB Cc1cc(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c(C)n1Cc1ccccc1 16685134 DJNLQMHFIMFOLU-DEOSSOPVSA-N 494.613 3.526 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)sc2c1 16705350 YOMRDBXIBVYYHG-UHFFFAOYSA-N 452.941 3.696 0 40 JHAB O=C(CCC1CCCCC1)NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21 17190495 QCHIFBXZRWTEOZ-UHFFFAOYSA-N 461.614 3.630 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N(Cc1ccco1)Cc1cccs1)n2C 18093616 XWDVNZMMHHATPB-UHFFFAOYSA-N 486.619 3.640 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C2C(=O)Oc3c(Br)cc(Br)cc3[C@H]12 19690605 FWEOGHFKEYEQIT-CQSZACIVSA-N 457.118 3.929 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1 19817667 CYOHBVPWLFZYRB-JOCHJYFZSA-N 469.501 3.725 0 40 JHAB COc1cc(CNCCCSc2nnnn2C)ccc1OCc1c(F)cccc1Cl 20427921 JFSPSJVSJFJCBZ-UHFFFAOYSA-N 451.955 3.862 0 40 JHAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)Nc4ccc5c(c4)OCCO5)c3)nc2c1 21100277 HKLPSYMBDUWPEO-UHFFFAOYSA-N 458.474 3.997 0 40 JHAB CCOc1cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2OC)cc(Br)c1OC 21338126 LPUXSNYNAYMASS-CYBMUJFWSA-N 466.328 3.899 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3cccc(OC)c3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786790 DUYKDXDKGXKLPK-LJQANCHMSA-N 470.547 3.578 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O)NCc1ccccc1 23126328 FTPOQHBPUUQVFK-UHFFFAOYSA-N 465.307 3.644 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC1(c2noc(C)n2)CCCCC1 23507835 FPMZAYLTMNCQFR-UHFFFAOYSA-N 496.589 3.727 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)cc2)cc1 23936860 YYTYVELIWHCPCY-SANMLTNESA-N 473.485 3.922 0 40 JHAB COc1cc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc(Cl)c1OC(C)C 24068922 JXYRWDKSIYRNKA-QGZVFWFLSA-N 484.018 3.581 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCCC2)CC1 24611586 MBDAEZRKHLUYMN-UHFFFAOYSA-N 483.634 3.802 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)C2=O)cc1C 25638160 RXAWVDLOFNKQQS-OLILMLBXSA-N 496.567 3.863 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109673 BCHDYVFNNAZISM-CQSZACIVSA-N 485.389 3.945 0 40 JHAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 27745649 WQEFOQSGTNSKLE-INIZCTEOSA-N 466.342 3.929 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN([C@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)cc2c1OCCO2 31536163 DUDXIPLUMJCMHY-MBNRZODZSA-N 490.560 3.743 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)c1 32855987 DUSLJSICNJEDPB-GOSISDBHSA-N 468.000 3.812 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1(NC(=O)NCc2ccccc2)CCCC1 32907961 VBYOBTZSDDRAKQ-UHFFFAOYSA-N 459.594 3.977 0 40 JHAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3cccnc3Cl)CC2)C(F)(F)F)cc1 40040083 YQSDVFWGZCOJQV-KRWDZBQOSA-N 475.920 3.864 0 40 JHAB O=c1c2ccccc2n(Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(=O)n1Cc1ccco1 44166669 CXRGQPCUIFMLDT-UHFFFAOYSA-N 484.390 3.801 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 44791582 NDNCVIFQTZSUAA-UHFFFAOYSA-N 454.548 3.612 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3[nH]ncc3c2=O)cc1Cl 51316595 HMFMICGQIJOPHG-UHFFFAOYSA-N 459.890 3.641 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67689648 PNCMRLMLLDHGBB-OAQYLSRUSA-N 475.376 3.597 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)c1 71327423 IXZZIDRDHPWCKE-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(=O)n(Cc3cccs3)c(=O)[nH]c2c1 72328356 ARNPKXOQNWNBRM-UHFFFAOYSA-N 459.449 3.748 0 40 JHAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@](C)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)C(C)C 100741935 AQOHICYLWWFGDN-AGPJZICMSA-N 468.660 3.510 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](c2ccc(F)cc2)C(C)(C)C)C1 105638116 UQIKXTSBJGESSM-YLJYHZDGSA-N 451.564 3.735 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 111882567 ZKQDBAUUWLFYMS-AWEZNQCLSA-N 479.316 3.705 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2C=CC=NN21 138296651 VJHOKVMYCNDOMR-MANSERQUSA-N 489.746 4.000 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222401882 UNUYTBOKWWAKGZ-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCc2cccnc2)cc1 222956435 DRFZLCYDGMSNHU-SFHVURJKSA-N 467.953 3.856 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1C 223105623 DBAKYUSZATTYPH-UHFFFAOYSA-N 488.606 3.926 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223628722 FBYXGAHNPSMFHC-QFIPXVFZSA-N 458.967 3.842 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 223696788 PBCJXLSPBREANJ-WOJBJXKFSA-N 464.584 3.525 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 224130331 DUIPWXDGYZYHST-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 224231152 AXKWNJFLEHANQR-VWLOTQADSA-N 480.586 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nnc(SCc2ccccc2)s1 224384400 FEMYRXSPMOLXBN-UHFFFAOYSA-N 490.632 3.876 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2cccc(OC)c2)cc1)S(C)(=O)=O 224701044 PNZSMDZALVSOQC-UHFFFAOYSA-N 498.601 3.869 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224719152 DJENICIOSCPNSC-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224807385 JUVCBUUBVFERKP-IBGZPJMESA-N 494.057 3.684 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1OC 224925011 SQQVPCKDYVBZBA-UHFFFAOYSA-N 475.394 3.873 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)s2)cc1 225066575 BIQQUFOYBIJVPC-UHFFFAOYSA-N 454.936 3.711 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225503532 DDNYAZNXDKMCNV-IBGZPJMESA-N 494.057 3.665 0 40 JHAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1 225937187 BPTLPWPYKBPBJP-UHFFFAOYSA-N 481.025 3.973 0 40 JHAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)CO2 257206544 BDXOZFNPUBZOAF-MHZLTWQESA-N 458.562 3.668 0 40 JHAB CC(C)c1nccn1CCC(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 257207111 BGJQPZVXZHILDY-QFIPXVFZSA-N 489.624 3.772 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)c3cccc(-c4cnn(C)c4)n3)C2)cc1 257225387 FFYZVXIUGCAWOC-GOSISDBHSA-N 469.549 3.550 0 40 JHAB Cc1cc(Nc2cccc([C@@H]3CN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CCO3)n2)[nH]n1 257318113 VMPBVXVXHFHXJE-MOPGFXCFSA-N 470.574 3.546 0 40 JHAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 408578244 KMGGDIXCOOCWFV-OAHLLOKOSA-N 494.375 3.517 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1 408594449 SAWKVSUSTYEIML-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(C)cc1Br 408644609 HDUFSSQDGPKNPM-KRWDZBQOSA-N 459.340 3.596 0 40 JHAB 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(c2ccccc2Cl)C1 408670565 SPLSXGGYRGOHLX-NXEUSJOTSA-N 476.916 3.610 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)c(C)c2)cc1C 408674582 BERSBLBIGJOXTI-UHFFFAOYSA-N 482.558 3.837 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)s1 408691001 XQOOYQFNBHWSPW-UHFFFAOYSA-N 475.752 3.553 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCOCC1 408693443 UUAUWJXGJPNXTR-UHFFFAOYSA-N 478.876 3.641 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1C 409348202 OEJIWSZPSZKSHY-UHFFFAOYSA-N 467.385 3.806 0 40 JHAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1 409354916 AMJCPUWOENGSFJ-UHFFFAOYSA-N 463.485 3.803 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409355316 CCSNWXFEIWSBPR-UHFFFAOYSA-N 467.448 3.634 0 40 JHAB C[C@H](NC(=O)NCc1ccc([C@@]2(C)NC(=O)NC2=O)cc1)c1cccc(NC(=O)c2ccccc2)c1 523601264 CPQBVTDHBMJCSK-CBZJRKILSA-N 485.544 3.554 0 40 JHAB CSCC[C@@H](C(=O)Nc1nc(-c2cccnc2)cs1)n1c(O)nc2ccccc2c1=O 524735359 XOYOWAWUCGQEIR-KRWDZBQOSA-N 453.549 3.554 0 40 JHAB Cn1cc([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c(-c2cc3ccccc3o2)n1 620108853 AOWBBTKHKUABIR-JOCHJYFZSA-N 455.478 3.841 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)c(=O)n1C 643563808 XFBVVXWWVLJKGQ-UHFFFAOYSA-N 493.648 3.960 0 40 JHAB CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NC(C)C)[C@@H](C=CCOc3ccccc3C1)C2 958317689 DPLDTQLJEKLUAR-GOTSBHOMSA-N 483.653 3.779 0 40 JHAB CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C([O])=C(CC(=O)O)C3)n1 1560406684 MZGZELUGSGFNLT-UHFFFAOYSA-N 450.437 3.782 0 40 JHAB Cc1cnn(CCCOc2cccc(CN3CCOC[C@](O)(COc4ccc(Cl)cc4)C3)c2)c1 2037931639 SIRDNZFSDFMDKG-SANMLTNESA-N 486.012 3.956 0 40 JHAB CCOc1ccccc1CN1Cc2ccccc2N(C(C)=O)CC[C@H]2CC[C@@H](C1)N2S(C)(=O)=O 2037949699 RGHDXAONWAZRRP-RPWUZVMVSA-N 485.650 3.637 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3cc(Cl)ccc3C)cc2c1 918409 ZFHLMGSFYBOSRD-HXUWFJFHSA-N 476.982 3.868 0 40 JHAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1352792 USWNUEWAPMYXGP-UHFFFAOYSA-N 454.958 3.856 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 1374876 CDWLVERZDHIATM-QFIPXVFZSA-N 490.564 3.823 0 40 JHAB CCOC(=O)[C@@H](Sc1nc(S[C@H](C(C)=O)C(=O)OCC)nc2sc(C)c(C)c12)C(C)=O 2180980 OBWAUICDMMZKQS-LSDHHAIUSA-N 484.621 3.534 0 40 JHAB Cc1ccc(CN2C(=O)/C(=c3\sc4nc(-c5ccc(F)cc5)nn4c3=O)c3ccccc32)cc1 2437999 CSUFIRCKLXDCJJ-DQRAZIAOSA-N 468.513 3.730 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1 4058017 VVBPVAVJVPCQNZ-UHFFFAOYSA-N 497.013 3.777 0 40 JHAB CCOCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 5567633 FQTHLSCRBAIBIC-KRWDZBQOSA-N 459.564 3.602 0 40 JHAB CC(C)CCNC(=O)[C@@H](C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1F 6134070 SXAQQVLTLRUXMH-MRXNPFEDSA-N 472.952 3.717 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6146917 JQMFPKHYCKHVLV-UHFFFAOYSA-N 489.347 3.909 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 8586299 YFCBXWBAKZYUAZ-NZQKXSOJSA-N 476.581 3.942 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(OC)cc3)s2)NC(=O)N[C@@H]1c1ccco1 8756390 QUJYPPXLOPLGHD-QGZVFWFLSA-N 487.563 3.847 0 40 JHAB CCCn1c(CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21 9219848 DCSWPMSVNSWOOP-FQEVSTJZSA-N 497.646 4.000 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 9227759 HWSWERWHKVEVMO-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB COc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC(=O)O 9235297 OFHQPYXTSSKNGC-BLLMUTORSA-N 477.878 3.777 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1nc2ccc(Cl)cc2n1CCO 9282902 UWTPIBXKKIDUIW-UHFFFAOYSA-N 491.997 3.522 0 40 JHAB CCn1c(COc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303773 HFNFIKYJYFODRS-CQSZACIVSA-N 456.524 3.734 0 40 JHAB Cc1cccc(C)c1OCC(=O)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 9345541 MUIYJKZBLKIEFP-LJQANCHMSA-N 466.397 3.661 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1-c1ccncc1 9442087 BFBKVCPVBRKIFV-UHFFFAOYSA-N 452.584 3.708 0 40 JHAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9477839 GILZLSMZCBOWMA-UHFFFAOYSA-N 472.950 3.819 0 40 JHAB CCCn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574145 ZNCMGJOCZDIOST-UHFFFAOYSA-N 459.525 3.650 0 40 JHAB O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)c1ccc(Br)cc1 9581657 MISDIHQZWICYBB-SFHVURJKSA-N 484.343 3.558 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CCN(C(=O)OCC)C2 9639169 BMDHKZQNKRLYHA-UHFFFAOYSA-N 462.524 3.709 0 40 JHAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 9702419 UCLZFSSYUUWHJM-OAHLLOKOSA-N 452.511 3.577 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1 9862496 LNWHENYPKLLXRL-AWEZNQCLSA-N 454.581 3.982 0 40 JHAB O=C(CSc1nc2ccccc2[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9968728 NMBBHGQOKKYTPK-UHFFFAOYSA-N 450.973 3.732 0 40 JHAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 10076577 XLRPXOBAUIFHIR-UHFFFAOYSA-N 475.368 3.742 0 40 JHAB CNC(=O)[C@H]1CN(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2O1 10955611 YCQQUTFITBTLFY-JOCHJYFZSA-N 487.537 3.660 0 40 JHAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N 12702397 PLPKJMPVDVEFEC-HXUWFJFHSA-N 498.008 3.925 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1OC 12709984 DTSBAKLKXHFBIM-UHFFFAOYSA-N 480.565 3.684 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 12752195 RFOUQPDCPCUTII-OAQYLSRUSA-N 476.533 3.986 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCc1ccc(Oc2ccc(F)cc2)cc1 12783805 FFVBAFSOVMVZHM-UHFFFAOYSA-N 490.578 3.559 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cnn1-c1ccccc1 12815792 XDJCBBGWVRVBAK-UHFFFAOYSA-N 479.389 3.634 0 40 JHAB COCCOc1cc(N(CC(=O)N(C)C)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl 12861493 YBAVUEKBVBOCNQ-UHFFFAOYSA-N 495.812 3.956 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1 12901009 KHXTYOUJRHHXAB-UHFFFAOYSA-N 469.632 3.921 0 40 JHAB C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccc2c(c1)OCCO2 12929531 JBXFFXCIJKKPSU-HNNXBMFYSA-N 456.495 3.889 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1 13109371 IWFGGIZGZCIFSU-IYBDPMFKSA-N 486.428 3.868 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 13507356 KDJAIPAVQIGGSF-XMMPIXPASA-N 460.534 3.546 0 40 JHAB Nc1ccccc1CNC(=O)/C(=C/c1cc2c(cc1Br)OCO2)NC(=O)c1ccccc1 13576921 KZXOWGYKGYGRJD-JMIUGGIZSA-N 494.345 3.847 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1)Nc1ccc(Cl)cc1 13579049 HGUAOLRXNVISFD-MOPGFXCFSA-N 456.882 3.741 0 40 JHAB Cc1ccccc1CN(c1ccc(C(=O)NCCCN2CCCCCC2)cc1)S(C)(=O)=O 13647782 YROIBCKVWHHLMX-UHFFFAOYSA-N 457.640 3.957 0 40 JHAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 13671082 PWXRCSWFESEACQ-UHFFFAOYSA-N 470.422 3.791 0 40 JHAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13679481 FXLLLGROAKZMII-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB COc1ccc([C@H](CNC(=O)c2nccnc2-c2nc3ccccc3s2)N2CCOCC2)cc1 13986363 RXIWVMWUWSFNCG-FQEVSTJZSA-N 475.574 3.565 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc(C)[nH]2)c(C(=O)Nc2ccccc2)c1C 14152494 ZVHIUHMXTAGLEY-UHFFFAOYSA-N 459.553 3.643 0 40 JHAB COc1cc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)ccc1OCC(=O)N1CCOCC1 14198889 SJTABHQNPHKFNO-UHFFFAOYSA-N 466.578 3.861 0 40 JHAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1Cl 14274089 MIWSGWGHXNNXCI-UHFFFAOYSA-N 495.948 3.981 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)ccc1C 15019816 KZXOHIVYXOWVHV-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccccc3)ccc2OC)cc1 15897637 DBVGBMDNRNIWPT-UHFFFAOYSA-N 497.573 3.653 0 40 JHAB COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N23)cc(OC)c1OC 16031241 DAUYORSVVJDBJV-NLFFAJNJSA-N 477.561 3.535 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 16282818 QBBFVYMQNFBFRA-UHFFFAOYSA-N 452.576 3.853 0 40 JHAB CCOC(=O)C1CCN(C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CC1 17170176 PTNSQICWKHUGRC-UHFFFAOYSA-N 453.564 3.625 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)N(C)C)c1 18017022 KZHJPXJNBJMIQH-XMMPIXPASA-N 467.591 3.837 0 40 JHAB NC(=O)c1cc(Cl)ccc1OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 19042862 XCIANUDTUWHROX-UHFFFAOYSA-N 458.923 3.884 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCc2ccccc2C1)OCCO3 19375339 VFKLYIBXTBOTFK-RUZDIDTESA-N 484.560 3.549 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(F)c(C)c1 19797363 MEZQTYYUOXZMGA-HSZRJFAPSA-N 492.594 3.648 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 19856200 AQUDZEUGAGGTBJ-UHFFFAOYSA-N 458.367 3.538 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1OC 20017240 KTVFDTHWXCNAEV-ZDUSSCGKSA-N 490.475 3.901 0 40 JHAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2OC)c2ccccc23)cc1 20574188 NHFMXLUTSBORGB-SANMLTNESA-N 489.553 3.622 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N[C@@H]3S/C(=C\c4ccccn4)C(=O)N32)cc1OCC 22718596 YUHSSAAARQIASZ-MRKSVRKASA-N 481.574 3.870 0 40 JHAB NC(=O)C1CCN([C@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851952 PEBXWVSUJBGKML-MRXNPFEDSA-N 457.943 3.697 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)c1 23745333 QRSGONDDNFVCDQ-QHCPKHFHSA-N 499.658 3.969 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(Oc3ccccn3)cc2)cc1S(=O)(=O)N(C)C 28485350 YOWSOLOOOPCHLW-UHFFFAOYSA-N 471.535 3.540 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O[C@H](C)C(=O)Nc3cccc4ncccc34)C2)s1 29040163 KYKGVVREZQSZIJ-SJORKVTESA-N 487.603 3.576 0 40 JHAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 30399045 ONKZEEAVWDONHS-UHFFFAOYSA-N 456.498 3.746 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640850 ZTECALKXCFYQMX-WMZOPIPTSA-N 497.436 3.741 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)Nc1cc2c(cc1Cl)OCCCO2 32856056 AVHJZGXCBWKZGB-DEOSSOPVSA-N 469.925 3.614 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)CC2=O)cc1Cl 32900437 JYPYYKOBSQXDLS-LBPRGKRZSA-N 488.953 3.917 0 40 JHAB CCn1nc(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C 35677789 XCZYRTSJGNBVQJ-ZDQFFALBSA-N 497.624 3.707 0 40 JHAB CC(=O)Nc1nc(COC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)cs1 39475916 PPHFHULSKHRATG-UHFFFAOYSA-N 476.558 3.730 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccco3)C2)cc1 40158758 MIFWZJUICYTOSI-OAHLLOKOSA-N 478.324 3.998 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1-n1ccnc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 44848917 JWLVXYMRMSXMMK-HXUWFJFHSA-N 460.987 3.695 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 46810549 NLHVICKXDHAKKK-UHFFFAOYSA-N 471.985 3.558 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 48312122 DWHCWETZEAQVED-MRXNPFEDSA-N 452.330 3.986 0 40 JHAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCc5ccccn5)C4)nc23)cc1 49421315 FZXXVASMAYKVQN-GOSISDBHSA-N 459.575 3.888 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOC3=O)c2)cc1 58165899 GQTVCHIHMLVYCI-UHFFFAOYSA-N 467.503 3.705 0 40 JHAB O=C(Cc1coc(-c2ccccc2)n1)NCCN(C(=O)Cc1coc(-c2ccccc2)n1)C1CC1 58291630 VRERIZFUQIEKDY-UHFFFAOYSA-N 470.529 3.889 0 40 JHAB CCCCOc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]n2)cc1 72331236 FNUWCFIXZBYHPJ-UHFFFAOYSA-N 462.550 3.942 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c(C)c1 95950313 XFKWABNAAZEJPI-UHFFFAOYSA-N 470.422 3.864 0 40 JHAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)[C@H]2C=C[C@H]1C2 102023233 VXRCLORIPTYVJG-APYUEPQZSA-N 450.720 3.809 0 40 JHAB COc1ccc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c(OC)c1OC 222567275 IIFLGAGFPICERR-ZHZULCJRSA-N 450.491 3.701 0 40 JHAB COc1ccc([C@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223324019 RTLTUQQTHAJRKR-NOEYKIMYSA-N 450.491 3.954 0 40 JHAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1C 223478228 DXDMKGPVHHQMQU-GOSISDBHSA-N 464.031 3.692 0 40 JHAB O=S(=O)(Cc1ccc(Br)cc1)NCc1nc(-c2cccc(Br)c2)no1 223653076 USUXHWCANBTWHK-UHFFFAOYSA-N 487.173 3.881 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3C)cc2)cc1 223920993 LASOPAZJVNLRSX-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 224087654 WNCAXIIFZPZRLD-QFIPXVFZSA-N 499.677 3.588 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225151062 WSSUIIDYSPUEAV-DLBZAZTESA-N 498.020 3.577 0 40 JHAB Cc1ccccc1N(CCCC(=O)NCc1nc(-c2ccccc2Cl)no1)S(C)(=O)=O 225159777 OHMVROQFEOQAGL-UHFFFAOYSA-N 462.959 3.561 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225221954 UBFYDSUGQLEOPK-DLBZAZTESA-N 498.020 3.577 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1)Nc1ccccc1 225500695 OEWCJGWTAAFOJI-DQEYMECFSA-N 468.586 3.938 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225548257 AFMINXXSFPIGGB-SNVBAGLBSA-N 468.548 3.852 0 40 JHAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1 225556404 CEBKVCRBEMEMBS-GOSISDBHSA-N 488.997 3.758 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCCCN3CCc4ccccc43)ccc2n1Cc1ccccc1 225749150 ZCTUMUZIXLHBDF-UHFFFAOYSA-N 479.627 3.842 0 40 JHAB Cc1cccc(CN(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226019323 QEPYGJCIZUZYSB-UHFFFAOYSA-N 485.993 3.506 0 40 JHAB CCN(CC(=O)Nc1cc(-c2csc(NC)n2)ccc1OC)S(=O)(=O)c1ccccc1 226073257 XPMPULFSCIZWBM-UHFFFAOYSA-N 460.581 3.510 0 40 JHAB Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)c1 257224203 FASLBAILTYZLLL-NRFANRHFSA-N 459.550 3.829 0 40 JHAB NC(=O)CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1 257271811 MZWMDDMZJUHJEN-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB CC(C)(NC(=O)c1ccc(F)cc1)C(=O)N1C[C@@H](c2cccc(F)c2)[C@@]2(CCCCC(=O)N2)C1 257304225 SKPJYFZUZWUISN-HFZDXXHNSA-N 469.532 3.528 0 40 JHAB Cc1cccc(C2(C(=O)N3C[C@@H](c4ccc(F)cc4)[C@@]4(CCCC(=O)N4)C3)CCOCC2)c1 257327353 XBAQFHHRBVVBRQ-WNCULLNHSA-N 450.554 3.847 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260949469 JSARJQCUQURVTQ-PMACEKPBSA-N 491.629 3.558 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260971969 MNWAGEPZYOAXEV-YADHBBJMSA-N 487.666 3.710 0 40 JHAB O=C(NCCN1CCCCC1)c1c2c(n3ncc(-c4ccccc4)nc13)CN(Cc1cccnc1)CC2 306137723 REBXOLRVJWZMCF-UHFFFAOYSA-N 495.631 3.565 0 40 JHAB COc1cc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(OC)cc1Cl 408621324 RHWIWTKIXBNFAO-UHFFFAOYSA-N 477.764 3.524 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 408629568 DNRJNHDRWDCFOW-IBGZPJMESA-N 498.576 3.930 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 408650904 CHVONSIAPPRQNX-QGZVFWFLSA-N 472.925 3.750 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671975 YOBRWUDTYVEPAS-IAEISPRFSA-N 467.349 3.531 0 40 JHAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3)C(=O)[C@H]2C1 408688751 XHXPMQGATLJGHJ-YADHBBJMSA-N 470.529 3.582 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1OC 409153814 NFSDYCRVALRRDL-UHFFFAOYSA-N 497.621 3.856 0 40 JHAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409204677 IBAFMXVNMGEACV-JAIQZWGSSA-N 454.504 3.920 0 40 JHAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(I)c2)C1=O 409211371 LPVXGTSPZWPKLG-ZROIWOOFSA-N 475.304 3.679 0 40 JHAB O[C@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCCn3ccnc3)c2)C1 585270371 BYFDGNNBZJQRDJ-VWLOTQADSA-N 471.985 3.648 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc4c3ccn4C)[C@@H]21 604419543 JARBQPPDLSSJAN-AREMUKBSSA-N 496.523 3.949 0 40 JHAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(C(=O)N(C)C)cc1)CCOc1ccccc1C2=O 2037981101 UXGXTPUXJBLNER-AZGAKELHSA-N 493.648 3.930 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@]3(CCCN(Cc4csc(C)n4)C3)C2)c1 2056223735 CVDJPWQIDSCRDS-QFIPXVFZSA-N 465.641 3.536 0 40 JHAB CC(=O)Nc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 883537 LQPDVHVMBAXLQI-JOCHJYFZSA-N 463.563 3.943 0 40 JHAB COc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 927625 FASREPZBQGVBIU-UHFFFAOYSA-N 484.535 3.913 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(OC)cc4)c3c2=O)cc1 957786 QINMCKJNNLDDRB-UHFFFAOYSA-N 463.515 3.949 0 40 JHAB COc1ccc(OC)c(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)c1 1320883 KNFWICABRSTNON-UHFFFAOYSA-N 464.503 3.586 0 40 JHAB O=C(COC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2 2648079 STZNERXHVMULJN-MSOLQXFVSA-N 486.471 3.886 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 3363358 LGZVCBQDHUGKDD-UHFFFAOYSA-N 453.539 3.613 0 40 JHAB O=C(NCCCCCCNC(=O)NCCOCc1ccccc1)NCCOCc1ccccc1 4017761 JTUSCAQFBINSDK-UHFFFAOYSA-N 470.614 3.579 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 8692306 XIEAAPGZUCTLEG-UHFFFAOYSA-N 494.617 3.858 0 40 JHAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8703847 YKLRIPDNWIZOSI-UHFFFAOYSA-N 463.481 3.643 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)cc1 9119950 IRVMOSQAKCCEJM-UHFFFAOYSA-N 483.571 3.509 0 40 JHAB Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc(N2CCOCC2)cc1 9273582 JBFURUYKCUIPSR-UHFFFAOYSA-N 450.518 3.776 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3nnc(CC)s3)CC2=O)cc1 9288782 JHGODEFRYQFBOJ-OAHLLOKOSA-N 479.562 3.743 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ncc(Cl)cc1Cl 9373255 SEZOBMDQLDGKBH-UHFFFAOYSA-N 494.356 3.662 0 40 JHAB CS(=O)(=O)c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 9386008 FGIIDLHAMBJTJK-HXUWFJFHSA-N 467.572 3.613 0 40 JHAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9414996 AZXUTCQTYXPIJE-CYBMUJFWSA-N 483.985 3.810 0 40 JHAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)n2C 9445232 IHVNZSSRIHYMIB-QOJBGXHZSA-N 473.620 3.943 0 40 JHAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1S(=O)(=O)N1CCCCC1 9447009 XCWXZYAGPWZTGB-QFIPXVFZSA-N 495.601 3.742 0 40 JHAB Cc1cc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1Br 9491304 KSZPNQRJOOKRGE-UHFFFAOYSA-N 466.401 3.983 0 40 JHAB Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)cc1 9519935 UEVVDYHXQMBHRG-UHFFFAOYSA-N 483.634 3.685 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9587938 VWUZHUNQOWYAFH-LJQANCHMSA-N 455.605 3.604 0 40 JHAB O=C(CSc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9662542 UVSGICGSAWSYMB-UHFFFAOYSA-N 468.025 3.575 0 40 JHAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 9670898 HTHMQJSCYKREGT-JOCHJYFZSA-N 484.984 3.778 0 40 JHAB CCCCc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(C)=O)CC3)c2)cc1 9672352 BUCNKBRIYQPLKU-UHFFFAOYSA-N 478.014 3.788 0 40 JHAB C[C@@H]1Cc2cc(C(=O)COc3ccccc3C(=O)Nc3ccccc3)ccc2N1S(C)(=O)=O 9727203 ICYFTVMUBNGKAQ-QGZVFWFLSA-N 464.543 3.911 0 40 JHAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1cnn(-c2ccccc2)c1 9779222 MZCWJTMYEQKOOT-UHFFFAOYSA-N 481.622 3.508 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1 9836826 JYKHOGPTGROTBD-FQEVSTJZSA-N 466.607 3.767 0 40 JHAB COc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O 10130172 YJQVPSNCRZSAEN-GOTSBHOMSA-N 491.496 3.786 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(C)c(Cl)c1 10299748 YIFORYUGUTUULF-UHFFFAOYSA-N 473.982 3.872 0 40 JHAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 10542422 TXNOUOVNWPMAHK-HZPDHXFCSA-N 478.998 3.740 0 40 JHAB O=C(NC[C@H]1CCCO1)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCC2 11914242 LOVOHWZHBZJSHC-MRXNPFEDSA-N 498.992 3.597 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3cccc(Br)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996921 QZHWEJOQSZFQOC-KRWDZBQOSA-N 490.379 3.933 0 40 JHAB COc1cc(C(=O)NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCCC2)cc(OC)c1OC 12561701 ZWMFFHVASFZAJB-LIRRHRJNSA-N 463.625 3.604 0 40 JHAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N1CCN(CCOc2ccccc2)CC1 12732200 PJWKMLPSSLZPKZ-UHFFFAOYSA-N 499.946 3.717 0 40 JHAB COc1ccc2c(c1)CCCN2C(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1 12816776 RHDJLNYIHQTAEK-UHFFFAOYSA-N 454.548 3.767 0 40 JHAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1 12821803 YKUYMLADWMWPCR-UHFFFAOYSA-N 470.591 3.835 0 40 JHAB CCCCN(Cn1nc(-c2cccc(Br)c2)oc1=S)[C@@H]1CCS(=O)(=O)C1 12935567 KUWLJPFHYRWKAI-OAHLLOKOSA-N 460.419 3.882 0 40 JHAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12953466 WHQIHLDGSXEVBW-UHFFFAOYSA-N 496.416 3.657 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13030807 DXYSWQAQLQKOPK-VWLOTQADSA-N 474.540 3.902 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1cccs1 13508675 COBCGECVGTVEAO-XMMPIXPASA-N 477.590 3.592 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2Cc2ccco2)cc1 13838585 YYLUMJKRPLOZQM-OAQYLSRUSA-N 467.522 3.954 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccs1 14095887 BOCNGYJWEADISX-OAQYLSRUSA-N 476.668 3.764 0 40 JHAB CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(Cl)cc1Cl 14199233 WLLPCGLWUDEGNG-LBPRGKRZSA-N 474.410 3.695 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)cc1 16560633 FKMJTONUSCGSEK-UHFFFAOYSA-N 450.988 3.836 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1-c1nc(-c2ccccc2)no1 16840308 RXQWWSXHHDWUIT-UHFFFAOYSA-N 458.474 3.592 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1 20006813 MTRBLKJMYIQEHV-DENIHFKCSA-N 452.576 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1C 20009278 NCNDXGORUORIPH-OAQYLSRUSA-N 460.502 3.810 0 40 JHAB CCOC(=O)c1ccc2[nH]c(CSc3nnc(-c4ccc(OC)cc4)n3C)cc(=O)c2c1 21099003 BYWBVROXYVRTST-UHFFFAOYSA-N 450.520 3.801 0 40 JHAB COc1cccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@@H]2CCS(=O)(=O)C2)c1 21787881 ZDHLDKRVXJZRNZ-GOSISDBHSA-N 458.511 3.627 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 22510949 MWMBMSUJSRKYRM-OAHLLOKOSA-N 469.401 3.800 0 40 JHAB CCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2C1 22699002 VQVWXIJUUOPBTR-UHFFFAOYSA-N 470.620 3.594 0 40 JHAB O=C(NCC(=O)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc2ccccc2c1 23882212 UUVXLNPBLNPASX-UHFFFAOYSA-N 472.408 3.738 0 40 JHAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1NC(C)=O 25573287 IPNODSSTBQCXRS-UHFFFAOYSA-N 457.483 3.846 0 40 JHAB O=C(C1CCN(c2ccc(Cl)nn2)CC1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 28020200 NTPABZJAOSYGTC-UHFFFAOYSA-N 488.979 3.812 0 40 JHAB Cc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)sc2c1 28690681 CPDRUEWTWYMFOS-UHFFFAOYSA-N 479.543 3.827 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(-c3ccco3)nc21 29893694 UWQZJNQLMOZDAK-UHFFFAOYSA-N 473.533 3.959 0 40 JHAB Cc1nc2ccc(C(=O)N3CCN(CC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cc2nc1C 32741060 XBUMLELURPCGGJ-UHFFFAOYSA-N 487.482 3.542 0 40 JHAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 32815218 GOCGNECNZCYWQY-SFHVURJKSA-N 491.418 3.579 0 40 JHAB CCC(=O)c1ccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=O)cc1 34771539 NFRFYXLAMCBDTI-KGENOOAVSA-N 468.531 3.519 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2)cc1Cl 34863960 KXJKWOUJZVPULM-UHFFFAOYSA-N 472.994 3.898 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccccc4F)o3)CC2)c1C 35283918 IIIPRZPZZBBECH-UHFFFAOYSA-N 464.541 3.813 0 40 JHAB O=C(c1cnc2ccccc2n1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 36707343 MIQIENZLNNLIFT-UHFFFAOYSA-N 469.517 3.887 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)c(OC)c1OC 37133429 MDNANRZMKVQJJU-UHFFFAOYSA-N 470.957 3.714 0 40 JHAB CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1ccccc1F 38191274 IFAWMYOLIPRLAM-INIZCTEOSA-N 461.291 3.742 0 40 JHAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1C[C@@H](O)c1ccccc1 43741094 MAXJDDNQLDCTFP-FKCDAAJZSA-N 451.526 3.586 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccccc1Br 44791598 AWMRIALLKKQNII-UHFFFAOYSA-N 491.860 3.918 0 40 JHAB CCc1ccccc1Sc1nccn2c(=O)n(CC(=O)Nc3ccc(OC)c(Cl)c3)nc12 49009117 JGOXHZZVBIAYQQ-UHFFFAOYSA-N 469.954 3.905 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3[nH]ncc3c2=O)cc1Cl 51316599 PSPJHRWZPJVRKR-UHFFFAOYSA-N 477.880 3.780 0 40 JHAB CCN(C(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)c1ccccc1 57427897 NGUJLZASTWSWSM-UHFFFAOYSA-N 453.951 3.980 0 40 JHAB CCN(C(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)c1cccc(C)c1 57493741 PCFHLPQDKOOOFD-UHFFFAOYSA-N 453.589 3.890 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 58440827 MUVSTVATMKVTAL-JOCHJYFZSA-N 462.575 3.617 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@H](c1ccccc1)N1CCCC1 65614872 WFCJQSSUIYJBTL-FGZHOGPDSA-N 455.986 3.907 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1Cc1nc(CNC(=O)c2ccccc2)no1 89662011 SGVOPOIASKVKJJ-VQTJNVASSA-N 469.586 3.754 0 40 JHAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 95117112 RRFYNPAYCGHNLK-QFIPXVFZSA-N 472.538 3.728 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1 101463505 YLNBMXCVZHFHGQ-JQVVWYNYSA-N 498.089 3.578 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(Br)cc1 108101284 FJWGHPHLPRTADG-UHFFFAOYSA-N 455.374 3.709 0 40 JHAB C[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222918346 JQIMZDMYDDLOCA-OAHLLOKOSA-N 465.413 3.971 0 40 JHAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c1 223292842 ICMVLGZNGOSSKI-FGZHOGPDSA-N 450.564 3.662 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1cc(C)ccc1C 224047385 NLMANJSWXFVXJS-UHFFFAOYSA-N 474.623 3.614 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224198495 CWIDEBCHXBTSIR-NRFANRHFSA-N 494.057 3.666 0 40 JHAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323395 SQSSWAOTBPEGPZ-DEOSSOPVSA-N 482.602 3.977 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3CCCCC3)Oc3cc(C)ccc32)cc1 224520753 GFKBZWCRUHJHIP-QHCPKHFHSA-N 458.580 3.656 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224796607 IARUBUUIMLBODQ-OAQYLSRUSA-N 494.057 3.805 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224995657 RWFFGTWOLXNKNW-CQSZACIVSA-N 472.394 3.623 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C 225041554 AXVDVDORRCIGKR-UHFFFAOYSA-N 459.593 3.725 0 40 JHAB COc1ccc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)ccc2c1 225064037 ACMMINGIKRIGON-UHFFFAOYSA-N 490.603 3.832 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3ccc(C)c(C)c3)S(C)(=O)=O)ccc21 225094817 CPJDUTLZDKTXBT-UHFFFAOYSA-N 461.609 3.885 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225263213 PVCPOMMEVULREE-NRFANRHFSA-N 498.020 3.579 0 40 JHAB COc1ccccc1C(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257263792 LRMUGKSBPALTCZ-AREMUKBSSA-N 486.996 3.899 0 40 JHAB CC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)CCN4CCc5ccccc54)CC3)CO2)CC[C@@H]1O 257300397 RUCYWYGTSYIXIX-PPJWLVRDSA-N 456.627 3.546 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)S(C)(=O)=O 260897709 KKQQTQUBTVWAOZ-NRFANRHFSA-N 496.585 3.621 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408640346 ATMYTCJNYWFAQW-SFHVURJKSA-N 477.469 3.677 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2)cc1 409003984 NBTJRTFGFAENGP-UHFFFAOYSA-N 452.576 3.587 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1OC 409020740 SRVOTWLCFSSKLU-XNTDXEJSSA-N 464.259 3.796 0 40 JHAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)cc1 409107807 QUUHNDDDSOSIET-KGENOOAVSA-N 473.485 3.963 0 40 JHAB COc1ccc(N2C[C@H](C(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)CC2=O)c(OC)c1 575443459 JDIVDSOHAUKHFL-OXQOHEQNSA-N 450.539 3.837 0 40 JHAB Cc1nc(CN2CC[C@]3(CN(C(=O)C4CC(F)(F)C4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106408 CVLXWGCFVCVVOT-PGRDOPGGSA-N 477.581 3.619 0 40 JHAB CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)C2CCOCC2)CC1 643567004 OXCXKERCICCVSU-UHFFFAOYSA-N 482.600 3.737 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2c(OC)ccc(Cl)c23)c(OC)c1 676589 OATLMFIMYLRRKQ-UHFFFAOYSA-N 459.915 3.916 0 40 JHAB CC(C)(C)OC(=O)CN1C(=O)[C@H](Sc2nnc(-c3ccncc3)o2)CCc2ccccc21 684939 OYMCIEDIPSOCLI-GOSISDBHSA-N 452.536 3.913 0 40 JHAB Cc1sc2nc(SCC(=O)N[C@H](Cc3ccccc3)C(=O)O)n(-c3ccccc3)c(=O)c2c1C 1895285 VYXHRORDONBJHH-LJQANCHMSA-N 493.610 3.968 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C1 2456877 BDAMVSRRCJKIGV-GJZGRUSLSA-N 458.515 3.795 0 40 JHAB O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Oc2ccccc2)cc1 2622177 AGSYKVMMRWFWPT-UHFFFAOYSA-N 482.525 3.633 0 40 JHAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 3358939 LDDVDOZZMCOOIF-IBGZPJMESA-N 485.540 3.561 0 40 JHAB CCNC(=O)NC(=O)CSc1nc2sc(CC)c(C)c2c(=O)n1Cc1ccc(C)cc1 3523235 NSMYOHFCMRUZIY-UHFFFAOYSA-N 458.609 3.623 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 6141970 CJXSDQWSIDBPOH-MRXNPFEDSA-N 481.530 3.630 0 40 JHAB COc1ccc(-n2c(SCC(=O)NCCc3cccs3)nnc2-c2ccncc2)cc1 8708080 RVNYCDGYGFHLMB-UHFFFAOYSA-N 451.577 3.850 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1CCc1ccccc1 8718160 DAYYXCCFJLTYIA-YKSBVNFPSA-N 464.591 3.669 0 40 JHAB Cc1cccc(-c2nnc([C@@H](C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)o2)c1 8720454 SSQBWKWILATZNQ-CYBMUJFWSA-N 470.532 3.575 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)c1 8745503 DKRKYHHRRUCOKE-AREMUKBSSA-N 474.492 3.792 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)sc(C)c1CC 8825190 MKDBYGPKIQABMU-MRXNPFEDSA-N 476.576 3.780 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)n1 8915609 DPHGCOCORBBPQI-AWEZNQCLSA-N 460.408 3.725 0 40 JHAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1NC(=O)c1ccco1 9048877 ILCYLMSAZHERFA-GZTJUZNOSA-N 479.558 3.599 0 40 JHAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 9261854 FUJWFHMSRLLZED-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)c2)C1 9439686 LLZGEJWZCQTFHZ-INIZCTEOSA-N 496.988 3.715 0 40 JHAB Cc1ccc(CNC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)cc1 9508274 ZVZSZJOWQZTZJX-OAQYLSRUSA-N 464.591 3.738 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 9516017 IBBLFUFJEVMMLB-UHFFFAOYSA-N 469.607 3.697 0 40 JHAB Cc1ccc(-n2ncc3c(SCC(=O)N4CCN(c5ccccc5)CC4)ncnc32)c(C)c1 9517737 IXBUGYWWDAKHHT-UHFFFAOYSA-N 458.591 3.873 0 40 JHAB CC(C)[C@H](NC(=O)CSc1nnnn1Cc1cccs1)c1ccc2c(c1)OCCCO2 9534928 OIKAHTOLEZEBEU-FQEVSTJZSA-N 459.597 3.550 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 9539485 ZNDIJJMHLIVAGP-DEOSSOPVSA-N 492.597 3.597 0 40 JHAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9665225 WFCCAUJVFPNOFR-HXUWFJFHSA-N 469.632 3.696 0 40 JHAB CC(C)(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 9691915 YJNWSBSTRUGDCD-UHFFFAOYSA-N 456.593 3.652 0 40 JHAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 9704100 LAZMWCBWQIOXEV-UHFFFAOYSA-N 470.547 3.851 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)C1=O 9721292 GBROQGPUIOPSPX-LYZGTLIUSA-N 487.556 3.985 0 40 JHAB Cc1cccc(C)c1OCc1nnc(SCC(=O)NC(=O)c2cccn2C)n1-c1ccccc1 9793165 MXEYAVCMQMMENO-UHFFFAOYSA-N 475.574 3.850 0 40 JHAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCc1c(F)cccc1F 9828542 OUMFMOBATQDYHC-UHFFFAOYSA-N 457.911 3.734 0 40 JHAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nnc2N2CCOCC2)cc1 9847303 NPFHOJJAKQQKQF-JOCHJYFZSA-N 495.649 3.985 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)Nc1ccnn1C(C)C)n2CC 9872582 CVUSRCLMDVHBBQ-MRXNPFEDSA-N 492.671 3.983 0 40 JHAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)ccc1OCC(=O)N1CCCCC1 9883426 SWWVTGGKZOBVLS-UHFFFAOYSA-N 476.476 3.550 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 9954265 RQALIIDVSAHYEG-MUUNZHRXSA-N 481.556 3.510 0 40 JHAB O=C(Nc1ccccc1N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 10218863 OZAVSCJTDNVHQH-UHFFFAOYSA-N 481.618 3.732 0 40 JHAB COc1cccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c1 10272489 TZEDYPYCYGDKQA-RUZDIDTESA-N 477.517 3.752 0 40 JHAB CCc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341958 NALDTNMYLRDTSF-INIZCTEOSA-N 454.383 3.619 0 40 JHAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc1O2 12389702 FHRQRCOQYAVRNL-HSZRJFAPSA-N 462.546 3.606 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12486108 HRLLZPBNJRRYFJ-BKMJKUGQSA-N 489.572 3.696 0 40 JHAB COc1ccc(NC(=O)c2ccncc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12526272 IHMLFJDBZBANLQ-UHFFFAOYSA-N 462.325 3.906 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCSc4c(F)cccc43)cc2)C[C@@H](C)O1 12621915 BOUGTJLXGJYSAL-QEEYODRMSA-N 464.584 3.591 0 40 JHAB COc1ccc(C(=O)NC2CCN(CC(=O)Nc3cccc(Cl)c3Cl)CC2)cc1OC 12644516 NDBRQKGRCSLTIQ-UHFFFAOYSA-N 466.365 3.844 0 40 JHAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 12759666 GXPSRCCUXQRDJA-NSHDSACASA-N 461.765 3.668 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 12899971 FJHHWVICSUALJW-TXTKFYIRSA-N 485.650 3.720 0 40 JHAB O=C(Nc1ccnn1Cc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12977306 IUVMRUUQTPIRET-UHFFFAOYSA-N 492.523 3.990 0 40 JHAB CNC(=O)[C@@H]1CN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2OC)c2ccccc2O1 12995986 DLKNKMWFGGLPDE-VWLOTQADSA-N 482.540 3.761 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)O[C@@H](C)C2 13000204 JVVGOXKNOLPKLF-HOTGVXAUSA-N 462.543 3.587 0 40 JHAB Cc1ccc(-c2cc(C(=O)NC[C@@H]([C@H]3CCOC3)N3CCOCC3)c3ccccc3n2)c(C)c1 13008990 MVGKEKGYIAOGAW-IDISGSTGSA-N 459.590 3.986 0 40 JHAB CCCCN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1 13031417 HWLWRDCFKFHLKO-UHFFFAOYSA-N 499.497 3.763 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 13040217 LAYDNCHJHFSXSK-HYBUGGRVSA-N 461.672 3.736 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)cc1 13063554 QPBVCHAONVXLFO-UHFFFAOYSA-N 478.043 3.544 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 13117172 FMNVVUCGOHEFEC-KRWDZBQOSA-N 470.558 3.598 0 40 JHAB Cc1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)c1 13137133 HIFTVYQYGNRDLH-UHFFFAOYSA-N 478.514 3.521 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1 13149073 XZLQLWHDHVROTA-QZTJIDSGSA-N 458.580 3.766 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)CC1 13632539 GTCXWZMSLCDFAD-UHFFFAOYSA-N 499.416 3.985 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccc(Cl)cc1Cl 13673909 GERFPSHZEKBIQZ-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB COC[C@H](C)n1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O 14067220 PCGHNWNOZNVOLY-HOTGVXAUSA-N 465.575 3.876 0 40 JHAB CC(C)CC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 15701383 WETYCQUSGCXIJN-UHFFFAOYSA-N 451.976 3.962 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)NCCc1ccccc1)n2CC 16907375 YLIPCEGURRCVGB-GOSISDBHSA-N 488.679 3.926 0 40 JHAB COc1ccc(-c2cc3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)nccn3n2)cc1 16954647 CRQQGYYWAVOWQX-UHFFFAOYSA-N 477.565 3.985 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)Cc1ccc2c(c1)OCO2 18155702 GELSVGGZZRQPGG-UHFFFAOYSA-N 472.497 3.882 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 19502048 AMUNUHTVZGNSHN-OYSWMMLKSA-N 468.525 3.777 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1C 19856857 VOHOMUOHLWQDIZ-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1C 20016339 BFQBQVCNAHKOLY-AWEZNQCLSA-N 476.576 3.701 0 40 JHAB CCOc1cc(C(=O)Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)ccc1OC 21770775 NVLXDYXLWZWARV-UHFFFAOYSA-N 461.565 3.866 0 40 JHAB COc1ccc(CN2CCN(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)cc1F 22930134 TZHZYPUWRSCIFQ-HXUWFJFHSA-N 482.625 3.968 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@H](c3ccco3)C2)cc1 22932779 PMZNRDZOMXDGOS-VWLOTQADSA-N 458.562 3.784 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(C)c1 22933865 ZOFZKDZXZDNVRB-UHFFFAOYSA-N 476.543 3.503 0 40 JHAB CCOC(=O)c1c(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)sc2c1CCC2 22986904 UPYNOYGSOPETRL-UHFFFAOYSA-N 476.352 3.525 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O)N1CCN(c2ccccc2F)CC1 23126309 DYYFTRGRKWMCCZ-UHFFFAOYSA-N 493.926 3.707 0 40 JHAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccsc2)CC1 23257724 UHVRARYJVWWYGZ-SANMLTNESA-N 460.603 3.513 0 40 JHAB O=C(CCc1nc(-c2ccncc2)no1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24921402 FXRHXVDQFJAGPH-UHFFFAOYSA-N 478.553 3.671 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)sc2c1CCCC2 24923716 SSVLEAMDDUVFGO-ZDUSSCGKSA-N 489.594 3.677 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)s1 24949538 NHFXWUTUTIHHCS-UHFFFAOYSA-N 455.605 3.815 0 40 JHAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NC1CCCCC1 25386643 YCZKMMUPURVGKM-FQEVSTJZSA-N 453.564 3.563 0 40 JHAB COc1ccc(NC(=O)COc2ccc(C(=O)NCC(C)(C)N3CCCCC3)cc2OC)cc1 27412780 SNEXPBVHIFCIMX-UHFFFAOYSA-N 469.582 3.716 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 32899329 NPLUYYUCIGXTNN-AWEZNQCLSA-N 469.494 3.700 0 40 JHAB COc1ccc([C@H](CNC(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)N2CCCCC2)cc1 32903749 FFWWRTUOXCENFU-QFIPXVFZSA-N 462.550 3.814 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 33702551 WAYPJSFCAOQAQM-GOSISDBHSA-N 481.622 3.900 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OC(C)(C)C)C2=O)o1 35387827 MMEFQVHIQQAZOX-DHDCSXOGSA-N 462.886 3.998 0 40 JHAB O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCN(Cc2ccccc2)CC1 38652236 CSRKQBPPPLNDQZ-UHFFFAOYSA-N 458.953 3.941 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1N1CCN(Cc2ccco2)CC1)c1cccc(Cl)c1 40001233 PIDYQLWROXVVMZ-UHFFFAOYSA-N 483.981 3.999 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(N3CCCC3)n2C2CC2)c1 48325907 BHMHUGRZPPONRL-IBGZPJMESA-N 457.600 3.686 0 40 JHAB COc1ccccc1N1CCN(c2cc(SCC(=O)Nc3ccccc3F)ncn2)CC1 49006770 ZDMBHPOKMJRVSG-UHFFFAOYSA-N 453.543 3.682 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318505 NCGJCNHSYOGNDN-XMMPIXPASA-N 483.012 3.950 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642441 ASSQOJPAZLZBHU-OAQYLSRUSA-N 450.543 3.524 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@@H](C)c3cccc(-n4cnnn4)c3)cc2)cc1C 62577335 AMUQIUGOMQVFOK-SFHVURJKSA-N 477.546 3.998 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689615 LMGBWJUSIVAVGP-DEOSSOPVSA-N 499.011 3.650 0 40 JHAB Cc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)nc23)cc1 85644467 SOOSSFMFQCQIFK-UHFFFAOYSA-N 483.484 3.555 0 40 JHAB COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C12CCCCC2 85875052 INOVFWMWUAKSFU-FTBPSBKWSA-N 467.654 3.956 0 40 JHAB biogenic Cc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 89690518 HVSIXNUHAJZRHN-OAHLLOKOSA-N 456.395 3.635 0 40 JHAB COc1ccc(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C2=O)cc1OC 96594314 JVBAYIDIAZRGBG-XDHOZWIPSA-N 492.500 3.700 0 40 JHAB NC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCC2 102181670 HMXUYPCAYNIRIJ-SXMJFFMQSA-N 481.412 3.551 0 40 JHAB COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 102865844 OUYUPEFSEAUGIP-KMDXXIMOSA-N 472.497 3.841 0 40 JHAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 103601885 KPDQTBDOXOJINA-FDFHNCONSA-N 460.917 3.534 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)c1 113560836 LBPJEBBRKIEHOV-FYCOFBDGSA-N 465.314 3.997 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(F)cc1 138609170 BPKKIAKLPCPSBQ-VOMPUTFMSA-N 456.926 3.591 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5O)[C@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 170612477 BBNFSWHWBFQHPY-BBMBXYMUSA-N 494.569 3.959 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3cccs3)no2)cc1 223270547 ABBRVMRYWCPPEI-ATVHPVEESA-N 466.544 3.956 0 40 JHAB Cc1cc(C)cc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224355584 LLDMUILAHGNFKF-UHFFFAOYSA-N 476.664 3.906 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225105528 HFWZXCHHHXTXBA-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)s1 225874955 RFJYBAQLPBSKTI-UHFFFAOYSA-N 475.061 3.874 0 40 JHAB CCc1nc2cc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc2n1C 225895131 APLSBSGQPVOCNJ-VWLOTQADSA-N 468.557 3.902 0 40 JHAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCCCC2)cc(N2CCCC2)n1 226011908 YGPHDFVKALOKKL-UHFFFAOYSA-N 454.600 3.673 0 40 JHAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)cc1 245239586 KRKTZSAUUNDBTP-HBMCJLEFSA-N 480.542 3.725 0 40 JHAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4cccn5nccc45)C3)c2)n1 257331172 XRRZSBRHLJRISJ-FQEVSTJZSA-N 456.550 3.816 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260743599 MOKMDINCPSEHHB-KDOFPFPSSA-N 485.002 3.788 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1 408533767 QNGKPGOUAXVPRY-UHFFFAOYSA-N 457.987 3.792 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 408627406 MCKSSVVCOHHMEW-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1C 408648455 YDDKQZJKMOOTSU-KRWDZBQOSA-N 459.340 3.596 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1ccc(Br)cc1 408656563 FPKPBIGKKJURTO-FJAKRLOMSA-N 495.329 3.556 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408658415 JHOPRRJLTVZVFJ-HTILJSPASA-N 484.552 3.882 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408661199 DVTQMIMSPQEWMO-UHFFFAOYSA-N 456.495 3.551 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)cc1 408667221 SBRAIPMJMANGPF-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 409026586 SSZUOFMERWRKFI-UHFFFAOYSA-N 475.007 3.612 0 40 JHAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409065183 DWJKQHCXQDMENX-RPWUZVMVSA-O 461.973 3.731 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1 409343009 DEGDNCGDKQTUBQ-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1CCc2ccccc2N1C(=O)c1ccc(N2NC(=O)CCC2=O)cc1 588797681 VQBKQIJRZRGUOV-DEOSSOPVSA-N 482.540 3.753 0 40 JHAB C[C@@]1(OC(=O)c2ccccc2)[C](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC1=O 1560406751 WRMFBMJZYMEACU-JIPXPUAJSA-N 473.457 3.773 0 40 JHAB O=C(Nc1cccc(Cc2nn[nH]n2)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 1638549720 XBXSDLBWWCLSJU-HNNXBMFYSA-N 459.337 3.588 0 40 JHAB O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)N[C@@H]1CCCN(c2ccccc2Cl)C1=O 1657775132 DQZPSTCWXMFFLR-UYAOXDASSA-N 456.930 3.775 0 40 JHAB Cc1cc(=Nc2ccc(F)cn2)[nH]c(C2CCN([C@H](C)C(=O)Nc3cc(F)ccc3F)CC2)n1 2037676989 XEVOCRIURZABBL-OAHLLOKOSA-N 470.499 3.969 0 40 JHAB O=S(=O)(NCc1ccccc1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 847730 WKWQKEXPYCEMLL-UHFFFAOYSA-N 466.378 3.760 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccccc3)cc2c1 927848 IPMLMBYTBYGCKC-UHFFFAOYSA-N 496.571 3.783 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1339248 CUHJXWIYEQVKCY-VWLOTQADSA-N 487.491 3.843 0 40 JHAB COC(=O)c1cc(OC(C)=O)c2cc3c(cc2c1-c1cc(OC)c(OC)c(OC)c1)OCO3 1563512 PCLJVRXPHHFKSU-UHFFFAOYSA-N 454.431 3.973 0 40 JHAB Cc1cccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1 2192770 YNFLGBQRINPTDH-KRWDZBQOSA-N 461.318 3.638 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1 3356426 QAWXDMJRJTZPKA-UHFFFAOYSA-N 460.563 3.710 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N[C@H]1CCCc2ccccc21 3437942 ZHUOVAUJUSVWLB-QHCPKHFHSA-N 470.591 3.602 0 40 JHAB CC(=O)Nc1ccc([S@](=NS(=O)(=O)c2ccccc2)c2ccc(NC(C)=O)cn2)cc1 4628050 YTEVDHFDRSYUIB-SSEXGKCCSA-N 456.549 3.607 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)[C@@H](C)Cc2cccs2)cc1 8718725 ZWLBZRGXSOVQRZ-SFHVURJKSA-N 469.607 3.971 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 8751479 ULVUDRUYKJKXAB-UHFFFAOYSA-N 451.957 3.512 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1cccs1 8780137 IMRLHBOKUGSOCM-UHFFFAOYSA-N 457.581 3.865 0 40 JHAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9219016 MSCBFOQMCVJUFE-NSHDSACASA-N 492.026 3.816 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccc(Cl)cc1)Nc1ccccc1F 9405308 QPXMWSZEIAISND-UHFFFAOYSA-N 455.902 3.758 0 40 JHAB COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccccc4Cl)nn23)cc1OC 9415536 SWVYZJDKEICQPK-UHFFFAOYSA-N 469.954 3.870 0 40 JHAB CC(=O)Oc1cc(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc(OC(C)=O)c1OC(C)=O 9438883 JVFLSLZMUINLLY-VHKYSDTDSA-N 492.521 3.623 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(c2ncccn2)CC1 9579977 WJTGOTFGQMTIPE-OUKQBFOZSA-N 480.572 3.759 0 40 JHAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 9599603 MZXWEYGTWVMVRP-QGZVFWFLSA-N 453.358 3.501 0 40 JHAB O=S(=O)(c1ccc2oc(SCc3cc(-c4cccs4)on3)nc2c1)N1CCOCC1 9603455 HYKWUXBOVSIEQG-UHFFFAOYSA-N 463.562 3.858 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1Cc1ccc(F)cc1 9796351 JLQBQSPNCGWUPI-SANMLTNESA-N 477.492 3.671 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)Cn2nnc(-c3cccs3)n2)c1C(=O)N1CCOCC1 9885123 LMFVGHNADAWGET-UHFFFAOYSA-N 494.602 3.550 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 9933653 MCKLXKDBJYDLOY-UHFFFAOYSA-N 473.957 3.591 0 40 JHAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCCc4ccccc42)cn3C2CC2)CC1 9983954 UUOLUVHVIZPGQE-UHFFFAOYSA-N 488.563 3.737 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCc3ccccc3)Oc3ccccc32)cc1 10110304 JIKFHUKRWVOWPQ-XMMPIXPASA-N 450.560 3.700 0 40 JHAB CSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)c1 10272766 FQKFHQHTJRAGGX-UHFFFAOYSA-N 482.008 3.709 0 40 JHAB O=C(COc1ccc(Oc2ccccn2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12526692 NCLGBODKISVJTO-UHFFFAOYSA-N 453.520 3.676 0 40 JHAB CC(=O)c1ccc(OCC(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1 12528395 RTRXKWOAZCHPJE-UHFFFAOYSA-N 467.547 3.606 0 40 JHAB CCn1c(/C(Cl)=C/c2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12601472 JPEMNXMZLATHRV-RGEXLXHISA-N 489.981 3.601 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc2N2CCOCC2)c1 12636346 VDCUPUGYKVOWHI-FQEVSTJZSA-N 479.650 3.896 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](Cc3ccccc3)N(C)C)cc2)cc1 12734407 AVXSZVFZDDCMJR-QHCPKHFHSA-N 451.592 3.699 0 40 JHAB Cc1nc2ccccc2c(C)c1C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br 12978956 AQSXJDYEEVPFCX-UHFFFAOYSA-N 470.323 3.526 0 40 JHAB O=C(c1csc2c1CCCC2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12983132 QLAHTEKCUAFXHM-UHFFFAOYSA-N 469.426 3.536 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13032249 PWJVZSACNWTTSV-XMMPIXPASA-N 475.549 3.805 0 40 JHAB CC(C)CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13506580 XKYDJVBIXUWNTE-QHCPKHFHSA-N 457.546 3.823 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13506967 OXPSMCVRSZECQA-RUZDIDTESA-N 493.535 3.990 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508313 HCZPXRFRXJIXMH-AREMUKBSSA-N 489.551 3.724 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(=O)OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716681 CEEVAVQIUVREKV-IBGZPJMESA-N 452.960 3.927 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)c12 14138943 MQZWCYGBRBADMI-GOSISDBHSA-N 493.593 3.555 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1 14391205 IDCVAIPNLNQWIF-HNNXBMFYSA-N 451.386 3.727 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n2)cc1 15449834 MJKHPNWNUNWYSY-UHFFFAOYSA-N 478.910 3.895 0 40 JHAB CSCC[C@H]1N[C@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 16020883 RWLMVTDXBKNRST-FVJVTNMWSA-N 476.042 3.845 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3c(C(=O)OC)c(C)n(C4CC4)c3C)cc2C1=O 16254928 PCPOMYKHPXDFAN-UHFFFAOYSA-N 480.517 3.662 0 40 JHAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1 16639198 IOLKYGUVPBPAIV-UHFFFAOYSA-N 455.321 3.992 0 40 JHAB COc1cc(Br)c(CC(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC 18377791 YODSDAZWIKRYRB-CYBMUJFWSA-N 466.328 3.971 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1 19367139 QTLRAYBBJLKXOP-DEOSSOPVSA-N 450.562 3.519 0 40 JHAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 20106820 RBTPRIMOSRAEOH-HSZRJFAPSA-N 452.576 3.839 0 40 JHAB COc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl 20237528 QSZXCRYMTOTTSP-UHFFFAOYSA-N 450.988 3.596 0 40 JHAB Cc1cc(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c(C)n1C1CC1 20416431 DJNDTTZDYXUPFN-UHFFFAOYSA-N 491.614 3.649 0 40 JHAB COc1ccccc1NC(=O)Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O 23126312 NGMSCBRUHYFBFK-UHFFFAOYSA-N 481.306 3.975 0 40 JHAB O=S(=O)(c1ccc(Br)cc1Br)N1CCN(Cc2ccccc2)CC1 23587346 BMXURHLWTWYUDC-UHFFFAOYSA-N 474.218 3.718 0 40 JHAB O=C(C1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCCCC1 23866979 AZDIWIGGHVWSJI-GDLZYMKVSA-N 488.632 3.749 0 40 JHAB C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 30883971 GTWRCUQXIDEJJF-JARDFVOOSA-N 478.637 3.693 0 40 JHAB biogenic,in-vitro O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccccc3)CO[C@H]12 31154666 XTSWOLHPUVNBMT-CJRSTVEYSA-N 484.516 3.661 0 40 JHAB biogenic,in-vitro Cc1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1NS(=O)(=O)c1ccc(F)cc1 32845373 BDNQEALAKOYIEI-UHFFFAOYSA-N 460.556 3.632 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 34881153 APXPJZYSOXCITI-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)c2ccccc2O1 37467054 ZDYLLWPCUXAOFX-CPJSRVTESA-N 484.512 3.717 0 40 JHAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)Oc2ccccc21 38850708 ZPQNANILUXAQEC-QHCPKHFHSA-N 452.532 3.821 0 40 JHAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4cccc(Cl)c4)nnc3c2=O)cc1 46047827 VSUIYEJRLYLXLB-UHFFFAOYSA-N 455.927 3.663 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)c1 57472954 KSJFKIUJGSAAFF-UHFFFAOYSA-N 461.905 3.706 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc12 57607541 XXFHSSWSMJWNJF-QFIPXVFZSA-N 476.556 3.652 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCCNc1ccc(C(F)(F)F)cn1 62572255 GWAZLEQPPORTOY-LJQANCHMSA-N 491.539 3.728 0 40 JHAB O=c1[nH]c(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2scc(-c3ccccc3)c12 62736170 ROHXVWGMFLMKFH-UHFFFAOYSA-N 498.605 3.687 0 40 JHAB C[C@@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)C1 68704992 ROFWOFOMNSAXHJ-REHUZNOOSA-N 489.616 3.870 0 40 JHAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(Sc3nncn3C)cc1)C2=O 70013006 XJWHKBTYHDEHPX-UHFFFAOYSA-N 484.626 3.822 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=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 100664248 GTEXEEMYKBKWRB-MBYKNUEJSA-N 455.510 3.981 0 40 JHAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21 100877743 SBFNYPIIKAHNIP-UZYVYHOESA-N 482.381 3.789 0 40 JHAB O=C1C[C@H](N(O)[C@@H]2CC(=O)N(c3ccc4ccccc4c3)C2=O)C(=O)N1c1ccc2ccccc2c1 101025558 OUEHVEILORWZSK-PSWAGMNNSA-N 479.492 3.648 0 40 JHAB COC(=O)c1cn(C(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c2ccccc12 222599796 FJNPWICHPPVXFQ-ZDUSSCGKSA-N 464.927 3.585 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223007029 XXRIISBAFXBNBY-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 223542185 FJDNJJIFIGPWEC-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCCC2=O)cc1 224792377 KFFJTLYOPNHSFZ-JLPGSUDCSA-N 489.597 3.966 0 40 JHAB C[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)C1 225751328 BUUXQZRFLZPBHR-GOSISDBHSA-N 459.637 3.512 0 40 JHAB COc1ccc(N(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 225822719 OMHAVFLLFGRAOQ-UHFFFAOYSA-N 499.555 3.609 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012017 XBRSJHREXGSRHL-KRWDZBQOSA-N 468.627 3.919 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3ccc(OCC)c(C)c3)cc2)CC1 226065472 GYEFHKPYIYRCIL-UHFFFAOYSA-N 488.606 3.638 0 40 JHAB COc1ccc2c(c1OC)[C@H]1C=C[C@@](Br)(C[C@H]1S(=O)(=O)c1ccccc1)C2=O 229977697 LEFSIAZRIHVCRA-AVBTWRTFSA-N 463.349 3.920 0 40 JHAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O 248083777 DRWOXYHLJRPGPQ-RZDWVWPCSA-N 488.547 3.535 0 40 JHAB CCCCOc1ccccc1C=c1sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O 254292758 BLIQAIVZIJDEHR-UHFFFAOYSA-N 467.547 3.570 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)cc1OCc1ccccn1 257205969 BBHQRYZPXIPAOH-NRFANRHFSA-N 472.545 3.648 0 40 JHAB Cc1ccc(Oc2cccc([C@H]3CN(C(=O)c4ccnc(N5CCOCC5)c4)CCO3)n2)cc1 257294705 QVINBICCNVZNET-HSZRJFAPSA-N 460.534 3.628 0 40 JHAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2c(F)cccc2F)C1)N1CCOCC1 257335064 YINSTHWWYNKEOF-VWLOTQADSA-N 476.495 3.654 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408592155 KHVOPCJFNYNIMS-UHFFFAOYSA-N 499.555 3.511 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 408623831 ZQWLWHMZPKFXPF-UHFFFAOYSA-N 496.427 3.644 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408636027 OTBOBCRMLONIIB-UHFFFAOYSA-N 492.903 3.706 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1 408648084 XMCKPRSITQQTSQ-GFCCVEGCSA-N 481.730 3.646 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)CC1=O 408655427 HBSQTSKVIOZQNH-KKXYHZGYSA-N 490.556 3.969 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408836282 ZZQFCPZLWDSDSY-XOYGFPHKSA-N 480.561 3.725 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccccc2)cc1OC 409006188 YQSLUUXKKABDEI-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 409393151 VPSDXKKEECORDC-UHFFFAOYSA-N 470.986 3.566 0 40 JHAB C[C@@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 604383118 LXIQYYFXMAZMLL-SONWIMMPSA-N 468.550 3.511 0 40 JHAB biogenic,in-vitro COC(=O)c1nc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)sc1C(C)C 604419532 DTOIPJXVWUVPTP-NRFANRHFSA-N 490.541 3.807 0 40 JHAB O=C(CCCc1ccc2ccccc2c1)OCc1ccccc1S(=O)(=O)N1CCOCC1 1530228597 ASSDXKFIZAHEIB-UHFFFAOYSA-N 453.560 3.927 0 40 JHAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(C)n(C)c4C)c(=O)n32)cc1 641868 BEZSWTJENBEMAS-RQLGBQGVSA-N 495.670 3.864 0 40 JHAB COc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 915086 VWUIOSSUXIOMNP-UHFFFAOYSA-N 492.553 3.699 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1376224 IULMGOUZWAUAHG-RUZDIDTESA-N 487.491 3.843 0 40 JHAB CCCCN1CC(=O)N2[C@@H](c3cc(OC)c(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2094322 RNSQJXYRORIMRL-NLFFAJNJSA-N 477.561 3.679 0 40 JHAB biogenic O=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 3308459 IIXKJSZLXBGBKK-UHFFFAOYSA-N 472.563 3.799 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1 3373020 ZJEPBDCLWUKYDP-UHFFFAOYSA-N 463.972 3.514 0 40 JHAB O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1C(=O)Nc1ccccc1 3430576 CXRCBOMMZLXYRD-OAQYLSRUSA-N 475.526 3.924 0 40 JHAB Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)NC(N)=O)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 3505106 GWOGZVGITDTBNG-JSGCOSHPSA-N 470.620 3.864 0 40 JHAB Cc1ccc2c(COC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)cc(=O)oc2c1 3514071 MVOSSOAHWKKLBL-UHFFFAOYSA-N 455.532 3.941 0 40 JHAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1)c1cccnc1 3840461 GWEWIBCBDYTEEW-UGKGYDQZSA-N 460.921 3.757 0 40 JHAB biogenic,in-vitro COc1cc2c(c(OC)c1OC)C1=C([C@@H](NC(C)=O)CC2)[C@@H]2C(=O)[C@]3(OC)[C@H]([C@H]12)C(C)(C)C3(C)C 4972225 NFWTUQBFMAWYOY-RHHHPKQXSA-N 483.605 3.813 0 40 JHAB COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F 8437909 WVFNMCPEUXZZRJ-UHFFFAOYSA-N 482.379 3.581 0 40 JHAB Cc1cc(C)cc(N(C)S(=O)(=O)c2nnc(NC(=O)COc3ccc(Cl)cc3)s2)c1 8588140 MKVGCDDULICJML-UHFFFAOYSA-N 466.972 3.651 0 40 JHAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3)c2=O)OCO4)cc1 8594345 BCVCAIPKKHYWPM-UHFFFAOYSA-N 457.486 3.990 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1ccc(OC)cc1 8764285 GHYRMCXNXNFNSZ-MWTRTKDXSA-N 455.555 3.834 0 40 JHAB biogenic CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 9083305 DYJUKEAJIUKSKY-KRWDZBQOSA-N 469.357 3.766 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)cc1 9128559 UOULNMOJHZRMRY-UHFFFAOYSA-N 497.577 3.511 0 40 JHAB COc1ccc(Cn2c(Oc3ccc(-c4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9144925 RRQFRTMYLAUAED-UHFFFAOYSA-N 468.513 3.950 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)N1CCc2ccccc21 9157439 VVUGLXIUWIMEDZ-UHFFFAOYSA-N 458.628 3.565 0 40 JHAB Nc1c(N(Cc2ccccc2)C(=O)/C=C/c2cccc(F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 9255633 CWVJSGOFMOUKJS-CCEZHUSRSA-N 470.504 3.553 0 40 JHAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1nc(C)cs1 9262440 TURCRDDGTJZONT-UHFFFAOYSA-N 484.529 3.994 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)n1 9263008 QJUOXRGJBWYRGJ-UHFFFAOYSA-N 465.004 3.844 0 40 JHAB Cc1nc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)sc1C 9289723 UXUROHFQEGUXOT-NSHDSACASA-N 465.004 3.764 0 40 JHAB COc1ccc(OC)c([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)c1 9382265 NMADJTXPCVNSLB-FQEVSTJZSA-N 469.519 3.660 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCc2sccc2[C@H]1c1cccs1 9460382 UGSUOHCMZUPWAS-NRFANRHFSA-N 474.629 3.618 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)cc1 9549415 NGAQXDGELYGOQB-UHFFFAOYSA-N 491.569 3.747 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9630645 POUTYJYRUUXUFN-GCJKJVERSA-N 470.591 3.680 0 40 JHAB CCN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 9632859 KVCDPBFDWXYAEU-INIZCTEOSA-N 486.977 3.748 0 40 JHAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9721604 TWUJMNZGCCQYMD-UHFFFAOYSA-N 486.977 3.562 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(NC(=O)c2cccs2)cc1 9835717 JNSNCCQNKNVOMY-UHFFFAOYSA-N 479.543 3.844 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1 9870858 KLMGPIRVUKWAML-UHFFFAOYSA-N 453.583 3.809 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1C 9974565 AIMLIZBBCVAGIO-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB COc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(OC)c1OC 9990128 YKHCOXWEAXTLRU-QPJJXVBHSA-N 467.518 3.618 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)c1 10315279 CYKNTVVPIKCBID-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB Cc1c(C(=O)N2CCOCC2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 11692863 ZVEAZIAUAZCNHU-UHFFFAOYSA-N 468.311 3.619 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1SC[C@H]1CCCO1 12541739 MOEPUPREEALDGO-QGZVFWFLSA-N 470.576 3.801 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 12734390 QQXFGMJMQNUKMG-QFIPXVFZSA-N 485.581 3.976 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)cc2)C[C@@H](C)O1 12760807 XZXMBAIHPGHKFD-STXHMFSFSA-N 464.584 3.591 0 40 JHAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)cc21 12782745 XVRPJSCLGXXOTJ-UHFFFAOYSA-N 488.905 3.743 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)CSCc1ccc(Cl)s1 12982450 VDOVIEQCIVFDEY-UHFFFAOYSA-N 455.001 3.837 0 40 JHAB CCOCCCN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1 13026098 IWIAARDMVMASJA-HSZRJFAPSA-N 488.581 3.974 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13031849 LROLCJWYIFUXRT-VWLOTQADSA-N 490.583 3.984 0 40 JHAB 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450.926 3.846 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3c(C)cccc3C)CCO2)C1=O 643557608 VAQPVCITRRDUPG-GDLZYMKVSA-N 494.632 3.934 0 40 JHAB COc1cccc(CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)c1 643584896 WTGQKSJWDAPDPD-UHFFFAOYSA-N 460.574 3.757 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)c(OC)c1 873127 LVYFNHNDINTPIY-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1 924469 GLTFWPKZAWGFOD-UHFFFAOYSA-N 463.494 3.986 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1C1CCCCC1)OCO3 1375728 IYFBNLNFHCGLOI-UHFFFAOYSA-N 462.510 3.544 0 40 JHAB COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c1 3300354 GOOKEHRKKHWHTP-UHFFFAOYSA-N 464.474 3.760 0 40 JHAB COc1ccccc1NC(=O)C(=Cc1ccc(OCC(=O)O)cc1)C(=O)Nc1ccccc1OC 3418088 FZRYJBKISZCPOA-UHFFFAOYSA-N 476.485 3.828 0 40 JHAB Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCC(C)(C)CN(C)C)CC3)cs2)cc1 6245490 SIWMPTZHSUQDOP-UHFFFAOYSA-N 457.644 3.751 0 40 JHAB Cn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 6444348 GYFRLKNQCQNNOC-UHFFFAOYSA-N 479.484 3.948 0 40 JHAB COc1ccc(-c2nnc(SCc3cc(=O)n4c(C)csc4n3)n2C[C@@H]2CCCO2)cc1 9126533 DOWMXZGYQPWTDI-SFHVURJKSA-N 469.592 3.803 0 40 JHAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccccc3OC(F)F)C[C@@H]21 9232818 HGMBNFSQCITSTD-SFHVURJKSA-N 493.532 3.592 0 40 JHAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 9263216 IGEBTQREVLWJMP-NRFANRHFSA-N 492.605 3.963 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3cccs3)n2-c2cc(C)ccc2OC)NC(=O)N[C@H]1C 9285759 WJANZFVOMWDLCL-AWEZNQCLSA-N 499.618 3.923 0 40 JHAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)C[S@](=O)C3)cc1OCC 9413318 JPOPLJMIOCSBJZ-YTTGMZPUSA-N 455.536 3.693 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9449269 TXMMTTHDBKHCDE-AVRDEDQJSA-N 484.647 3.881 0 40 JHAB COc1ccc(-c2cnnn2-c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1 9469107 ILIUWUMJHKBRTG-UHFFFAOYSA-N 469.545 3.914 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)C[C@@H](C)O1 9510272 OSUPIDPXIAKZDU-WHSLLNHNSA-N 462.999 3.945 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9632250 LAWZQATVAYTUFK-UHFFFAOYSA-N 479.530 3.670 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1 9741799 XRZQRQAOJFMRCC-FQEVSTJZSA-N 451.591 3.640 0 40 JHAB O=C(CNc1ccccc1C(=O)NCc1ccco1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9780695 BFBMMNWNBQLVJI-UHFFFAOYSA-N 484.438 3.860 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nc2ccccc2[nH]1 9968969 YQEQREWKTPBDPC-UHFFFAOYSA-N 474.608 3.867 0 40 JHAB COc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 10285590 CRKUSRQJNBZIBB-UHFFFAOYSA-N 454.548 3.871 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10335233 UFEFGGNORZEXEX-UHFFFAOYSA-N 452.576 3.942 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)Nc3ccc(F)cc3Cl)n2c1 11180421 DJZWBTBGPFXSLV-GFCCVEGCSA-N 485.994 3.672 0 40 JHAB O=C(CSc1nc(O)c(C/C=C/c2ccccc2)c(=O)[nH]1)N1CCCC[C@@H]1c1cccnc1 12322876 ZSKDKJXEFYJUNZ-VMLCMGRWSA-N 462.575 3.972 0 40 JHAB COc1ccc(CCNC(=O)[C@H](C)NC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1OC 12390704 JLPFCPPVXBSPDT-KRWDZBQOSA-N 473.529 3.989 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1 12393053 OQIDFITXCSQFCX-UHFFFAOYSA-N 455.536 3.621 0 40 JHAB COCCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1 12550056 YRPWXUWVQJEHOO-UHFFFAOYSA-N 496.427 3.616 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)Cc1ccccc1-3)n2C 12556748 CBPRWMXDFYUHCT-UHFFFAOYSA-N 474.586 3.966 0 40 JHAB C[C@H](NC(=O)CNC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2 12939153 VXZZEYWKRJDEDD-JHMRYYBSSA-N 466.363 3.742 0 40 JHAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 12974067 QHBJCJBLSVCOAN-UHFFFAOYSA-N 471.341 3.689 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064669 RUOGBKKPKMPBLT-QFIPXVFZSA-N 466.586 3.590 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 13068539 IDCFXNIEAGWQRK-MRXNPFEDSA-N 450.564 3.945 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc4n(C(C)C)c5ccccc5n4c3=S)CC2)cc1C 13073751 OCWKIDRNHJRIGN-UHFFFAOYSA-N 498.678 3.982 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)sc2c1CC[C@H](C)C2 13137874 DBQUAZWZKIUTRY-AWEZNQCLSA-N 461.559 3.698 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1 13151111 ZADBASSHWGZLEV-HSZRJFAPSA-N 498.580 3.846 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502508 IJUJOIRKNCXFPL-RUZDIDTESA-N 457.534 3.853 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 13580795 WKOWYBAUQKTITR-OAQYLSRUSA-N 474.598 3.716 0 40 JHAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1OC 13677290 JWRRAIBJQPGHLO-QGZVFWFLSA-N 481.574 3.737 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 13986942 YEPKDUIRIMLQMC-QHCPKHFHSA-N 484.618 3.929 0 40 JHAB CC(C)OCCCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 14412506 LXLNDDAUPZIXOF-UHFFFAOYSA-N 469.401 3.576 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C)N1C(=O)COc2ccccc21 15019112 FQMQZNARTNMWIY-CYBMUJFWSA-N 480.575 3.642 0 40 JHAB CC(C)[C@@H](NCC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)c1ccc(C2CCCCC2)cc1 15523736 IWSQUIBKNJFXCY-XMMPIXPASA-N 450.583 3.858 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1 15638094 IGRFPWJEBFNQQI-XBXARRHUSA-N 484.405 3.590 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(OCc4ccccc4)cc3)nnc1n2Cc1ccccc1F 16838088 HUABKBMVIHTZRI-UHFFFAOYSA-N 496.502 3.504 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)COc4ccccc4OC)ccc32)cc1 16954428 PVEKZTODJVNSLI-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB CCOc1ccc(N2CCn3c(SCC(=O)Nc4ccc(OC)c(OC)c4)nnc32)cc1 17307710 QFWPSPROPIRBHV-UHFFFAOYSA-N 455.540 3.577 0 40 JHAB COc1cccc([C@H](CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)N2CCCC2)c1 17909184 DZSAJQOPQZIERA-QHCPKHFHSA-N 496.633 3.743 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 17957541 VUTKWPRDICNSBC-UHFFFAOYSA-N 475.792 3.634 0 40 JHAB CCC(C)(C)C1CCC(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)CC1 18213373 KYKSNUAIBGJUNV-UHFFFAOYSA-N 462.660 3.867 0 40 JHAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2)c2ccccc23)cc1 20574204 RUTPJFWIQWCIKG-VWLOTQADSA-N 459.527 3.613 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430116 HBERJZJZBUUQNM-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 22789035 JAVWSHIGMSFCFN-UHFFFAOYSA-N 484.600 3.729 0 40 JHAB Cc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22929888 RZXWPXHEARHCTK-MUUNZHRXSA-N 496.615 3.860 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)C2(CC(=O)N3CCOCC3)CCCC2)o1 23026585 KNYBIFXFZYCKHN-UHFFFAOYSA-N 480.521 3.553 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(N3CCN(c4ccc(F)cc4)CC3)s2)cc1 23139822 BKJNDYZPPVQAOF-UHFFFAOYSA-N 487.582 3.521 0 40 JHAB CC(=O)NCc1ccc(-c2nc(NC(=O)Cc3csc(NC(=O)C4CC4)n3)sc2C)s1 23151015 IWWGURVJGJXUGL-UHFFFAOYSA-N 475.621 3.802 0 40 JHAB Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1 23181083 HGLRDTXLZTWWLJ-SQJMNOBHSA-N 476.646 3.741 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccco1 23640328 UCSJIMUYEDGPJT-IBGZPJMESA-N 457.983 3.680 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl)C2=O 23701775 IVPFZPIDZCLODP-QSLFRCLVSA-N 484.380 3.605 0 40 JHAB Cc1ccccc1[C@H](OC[C@@H](O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1 24097516 LTDGYRPUHUTKJW-MCPPRULHSA-N 488.540 3.658 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c3c(C)noc3n2)s1 24777844 PIBFGTSHSUJUSB-UHFFFAOYSA-N 486.561 3.506 0 40 JHAB CC[C@]1(C)Cc2nc3sc4c(=O)n(CC(=O)N[C@@H](C)Cc5ccccc5)cnc4c3cc2CO1 32092790 GRXCBPJTYFKCNS-YHAMSUFESA-N 476.602 3.995 0 40 JHAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc2ccc(NC(C)=O)cc2o1 32126899 MIHXMOPWNSBAQO-UHFFFAOYSA-N 463.313 3.684 0 40 JHAB 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CC[C@@]1(c2ccc(NC(=O)c3ccc(CSc4nccn4C)o3)cc2)CCC(=O)NC1=O 59988842 UOSVYXKZAWLWOM-QHCPKHFHSA-N 452.536 3.642 0 40 JHAB CC(C)(C)OC(=O)NC(C)(C)c1noc(CN(CCO)Cc2cc(Br)ccc2F)n1 62621117 JYVHNHLVSNUCCG-UHFFFAOYSA-N 487.370 3.726 0 40 JHAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 77200641 HMVDTPYOTNZZFM-GOSISDBHSA-N 476.599 3.651 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1 100399089 QFRZTGLMRZCAIU-UNFUGAAISA-N 496.563 3.819 0 40 JHAB Cn1c(SCc2cc(=O)n3nc(-c4ccccc4)[nH]c3n2)nc2sc3c(c2c1=O)CCCC3 102621321 WVKJJKUOKPGEPU-UHFFFAOYSA-N 476.587 3.564 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 205786216 MWEOSUALAKZPET-XDHOZWIPSA-N 454.504 3.692 0 40 JHAB Cc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)ccc1N1CCCC1=O 223220818 QSQHYEVGAPBZQZ-UHFFFAOYSA-N 491.982 3.680 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)s1 223286660 LABTWQZPHGNIAQ-UHFFFAOYSA-N 472.683 3.802 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223418976 XWBYMPSXYZKULG-QFIPXVFZSA-N 491.629 3.622 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2ccccc2Cl)no1)c1ccc(F)c(F)c1 223590176 QQUHUESNHOXPRY-UHFFFAOYSA-N 484.912 3.531 0 40 JHAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223626757 IGTJZCUIOVUQDL-VQTJNVASSA-N 457.397 3.990 0 40 JHAB CCc1ccc(CC)c(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 225067962 VGGMJGVKABZQHL-HSZRJFAPSA-N 458.624 3.952 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3ncccc23)C1 257207939 BJYYYPHXFWJBKS-NRFANRHFSA-N 473.573 3.567 0 40 JHAB CC(=O)N1CC[C@@H](n2cc(C(=O)N3CCC(c4nc(C)cc(Oc5ccccc5)n4)CC3)cn2)C1 257291478 QHCKNRLMKAVDDQ-JOCHJYFZSA-N 474.565 3.587 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3I)C2=O)cc1 408551611 OPYWSHZQVRLEFO-YBEGLDIGSA-N 494.310 3.975 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(NC(C)=O)c3)C2)cc1Cl 408617303 CLRWZLNBSRPVDI-INIZCTEOSA-N 479.986 3.737 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408645313 UPWGTRIINZZHMU-YSGRDPCXSA-N 494.931 3.763 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1 408665726 WOJORBXMNNKHDY-UHFFFAOYSA-N 490.354 3.925 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408770928 BCDVLNYAQZCYEY-FNGUVFISSA-N 468.575 3.659 0 40 JHAB Cc1cccc(C)c1NC(=O)CSCC(=O)N1CCN(c2nc3ccccc3s2)CC1 408979350 BVSYGBUQKZVIPF-UHFFFAOYSA-N 454.621 3.934 0 40 JHAB CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409037695 YHZNFTUHRMTUNU-VOSMRYOYSA-N 482.989 3.850 0 40 JHAB C[C@@H](NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1cccc(NC(=O)Cc2ccccc2F)c1 519959078 HXFJPASJFOCBTP-CQSZACIVSA-N 460.465 3.773 0 40 JHAB COc1cccc(NC(=O)N2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c1 1549174434 HVUJUPPSLDBUJU-QHCPKHFHSA-N 478.593 3.798 0 40 JHAB CC1=C(C(=O)O[C@H]2CCC[C@@H](C)C2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 823555 UXTDAXHFIINMMW-GDAOTKPNSA-N 451.317 3.928 0 40 JHAB COc1ccc(C(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)cc1OC 898255 DNQOORCKBFRVIP-UHFFFAOYSA-N 450.510 3.844 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)CCC5CCCC5)C4)nc32)c1 1333914 BUXVYLRYOVRFLU-FQEVSTJZSA-N 462.598 3.856 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)NC1(C(F)(F)F)Oc2ccccc2O1 2689887 YTUYHLORCXDSGX-UHFFFAOYSA-N 486.453 3.753 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cccc(Cl)c1 3304090 UPIBODNGTSMTHQ-UHFFFAOYSA-N 458.967 3.856 0 40 JHAB O=C(N[C@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3306328 RUWNFNLKSJGFLJ-DEOSSOPVSA-N 483.634 3.505 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 3315365 LQCDLEVDFGIKST-UHFFFAOYSA-N 454.504 3.566 0 40 JHAB Cc1ccc([C@H](NC(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCO3)cc1 3614869 BSEWAUSLBYUWKC-YGGPNUISSA-N 458.470 3.962 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nnc2-c2cccnc2)c(C)c1 8826376 KJYPZUMNCQMTIC-UHFFFAOYSA-N 471.546 3.847 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2)cc1 9231928 IVTFFEMPFWEIMJ-OAQYLSRUSA-N 487.556 3.690 0 40 JHAB COc1ccc(OC)c(-n2c(S[C@@H](C(C)=O)C(=O)N(C)C)nnc2-c2c[nH]c3ccccc23)c1 9382530 NBNYRQJLEOQFPC-NRFANRHFSA-N 479.562 3.571 0 40 JHAB CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 9408433 IVGNXZFAQKPTFE-AZUAARDMSA-N 494.038 3.625 0 40 JHAB CCc1ccccc1-n1c(SCC(=O)Nc2ccccc2N2CCCC2)nnc1N1CCOCC1 9465536 UAMGZFPUEQIQDU-UHFFFAOYSA-N 492.649 3.997 0 40 JHAB Cc1ccc(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4c3ccc(Br)cc3)n(C)c2=O)cc1 9519049 BKBYPUUBXOQRCM-MRXNPFEDSA-N 494.393 3.804 0 40 JHAB COCC/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1/N=C/c1ccc(N(C)C)cc1 9561680 DQKHWQPSALNCAK-RMQSPFQBSA-N 488.013 3.715 0 40 JHAB CC(C)CN(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1 9612866 RSHSAJWOVUMQSP-QGZVFWFLSA-N 486.615 3.792 0 40 JHAB CCOC(=O)c1cc(C(=O)c2cc(OC)ccc2O)cn2c(=O)c3c(C)c(C)sc3nc12 9643906 HAIIMEDOJTZFHZ-UHFFFAOYSA-N 452.488 3.648 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 9949442 KWNMVASBURGKBB-UHFFFAOYSA-N 487.585 3.979 0 40 JHAB COc1cc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc(OC)c1OC 9969968 JXRFXWVYEJMBHR-UHFFFAOYSA-N 450.447 3.915 0 40 JHAB CC[C@]1(C)NC(=O)N(CC(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1=O 10109392 QPTVQOFLUMUBPI-OSPHWJPCSA-N 452.942 3.790 0 40 JHAB Cc1ccc(C)c2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12 10218420 UAQCAIVFIHZQJS-UHFFFAOYSA-N 457.621 3.816 0 40 JHAB CC1CCN(CCCNS(=O)(=O)c2cc(Br)ccc2Br)CC1 10219878 SFWDPUZEVDKYMW-UHFFFAOYSA-N 454.228 3.612 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3CCCc4ccccc43)n2C[C@H]2CCCO2)CC1 11747262 VMQSNNPCABQWCS-HXUWFJFHSA-N 455.628 3.765 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12537052 RCNPLXMFZDSAJK-DLBZAZTESA-N 481.574 3.691 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3)c3nccn3C)c2)C1 12544658 IZOVMUWKANJDID-PWHSHALESA-N 466.607 3.606 0 40 JHAB O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c(NS(=O)(=O)c2cccnc2Cl)c1 12556934 XIAGBVGZNHRRIU-UHFFFAOYSA-N 474.347 3.696 0 40 JHAB Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccccc3Br)sc2c1 12759222 VNFZWMVLBQBTMA-UHFFFAOYSA-N 454.371 3.674 0 40 JHAB O=C(OCC(=O)N1CCN(Cc2ccccc2)C1=O)c1ccccc1CSC1=NCCS1 12813685 GGMVHARUABLDAV-UHFFFAOYSA-N 469.588 3.644 0 40 JHAB O=C(NCC(F)(F)F)c1ccc(CN(c2ccc3nnc(C(F)(F)F)n3n2)C2CC2)cc1 12870246 COPJHVUQFTVFNK-UHFFFAOYSA-N 458.366 3.604 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccccc1 12888971 VALKJOLTPXTPLD-CCUPELQVSA-N 465.619 3.882 0 40 JHAB biogenic NC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc2c1CCCC2 12903188 UZQOBYUDXWRCQA-UHFFFAOYSA-N 494.602 3.751 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C)c1 12906969 WEKGRCUOBHANEP-ROUUACIJSA-N 471.623 3.647 0 40 JHAB Cc1ccc(-c2cc(C(=O)NC[C@H]([C@H]3CCOC3)N3CCOCC3)c3ccccc3n2)c(C)c1 13008992 MVGKEKGYIAOGAW-KDYSTLNUSA-N 459.590 3.986 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)N2C[C@H](C)O[C@@H](C)C2)cc(OC)c1OC 13016954 ONWGTYNAYWSLSE-YOIRJEGESA-N 454.523 3.614 0 40 JHAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 13053723 FDERZXLCQJGFPP-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB CC(C)[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13503419 RZGVZGOTHDTEGS-QFIPXVFZSA-N 456.612 3.974 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](CC(C)C)N2CCN(c3ccccc3OC)CC2)cc1OC 13505582 MGMMUFNRINGGCR-QHCPKHFHSA-N 494.640 3.851 0 40 JHAB CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)O 13552395 CQKPCNRPAHBYNS-GOSISDBHSA-N 459.564 3.604 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c(C)c1 13674073 LBLGIYCDUTUDSO-UHFFFAOYSA-N 474.579 3.997 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713603 XJINOIAUMYNKTR-OAQYLSRUSA-N 450.004 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1sc(COc2ccc(C)cc2)nc1C 14120199 PPQAPJFJFLWVCL-UHFFFAOYSA-N 475.592 3.850 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 14128945 ZXKQPTQJFPUPME-SFHVURJKSA-N 476.942 3.536 0 40 JHAB Cc1ccc(CNC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1F 15520133 RNIPROSYBRRHGF-UHFFFAOYSA-N 452.452 3.619 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc(C)c1C 16006798 SIOZBWJLQMCARM-OKILXGFUSA-N 480.608 3.592 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(OC)cc2)sc2c1CC[C@H](C)C2 16043488 MRIHTJWZPCWRFI-JKSUJKDBSA-N 487.622 3.956 0 40 JHAB COCCn1c(SCC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)nnc1-c1ccncc1 19313289 PPRWKXUTYXSKKJ-UHFFFAOYSA-N 477.590 3.899 0 40 JHAB Cc1cc(C(=O)N2CCCC2)c2c(=O)n(Cc3c(F)cccc3Cl)c(=O)n(-c3ccccc3)c2n1 20345090 IUKOARCPPYVJDV-UHFFFAOYSA-N 492.938 3.933 0 40 JHAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)ccc1OC(C)C 20488200 WJBLCPLVCLIHNT-UHFFFAOYSA-N 495.041 3.994 0 40 JHAB COc1cc(-c2nnc(CSc3nnnn3-c3c(C)cccc3C)o2)cc(OC)c1OC 21541826 INRHGCVEBUTSMK-UHFFFAOYSA-N 454.512 3.647 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCCC2)cc1Cl 22246756 WHYIGASQVXWFLK-FQEVSTJZSA-N 450.988 3.641 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(C)S(=O)(=O)CC)cc1 22253026 VGPHEMUQXSSJJU-UHFFFAOYSA-N 478.567 3.699 0 40 JHAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 23920119 WICUOLAEPWJZRR-ZWKOTPCHSA-N 452.580 3.816 0 40 JHAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1ccc(-n2cnc3ccccc32)cc1 25591345 VCIONVVWNALGHW-UHFFFAOYSA-N 455.518 3.615 0 40 JHAB COCCn1c(Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)nc2ccccc2c1=O 25784656 DOKWTIGYQSYQFP-UHFFFAOYSA-N 497.646 3.648 0 40 JHAB O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 26851008 YWZHPRQSLIDCNG-ZYQDXHPFSA-N 479.492 3.569 0 40 JHAB CC1=C(C(=O)Oc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3cccs3)c2=O)=N1 32109523 RHSCQUGFGOIZCW-BARSGRSVSA-N 458.564 3.902 0 40 JHAB CC(=O)c1cccc(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640872 HWGUUTKVPJVHIX-MOPGFXCFSA-N 479.421 3.927 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1 32865844 REVXAMNJWXTVLH-OAQYLSRUSA-N 469.973 3.728 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)cc1 32899758 KEGAEAHPSNRDEX-OFVILXPXSA-N 453.514 3.745 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 34854838 FNXXADMZKMXLGE-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 35126076 MHALDFRYUHITHD-QGZVFWFLSA-N 458.613 3.921 0 40 JHAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 35941577 IIJVFBSKIRVTJX-UHFFFAOYSA-N 454.958 3.985 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 36420503 GTRNFPUBYDCMDM-LSDHHAIUSA-N 462.472 3.728 0 40 JHAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)C1CCN(C(=O)NC2CC2)CC1 40106436 VMBSZZSJXUZUOG-SFHVURJKSA-N 486.619 3.615 0 40 JHAB CCOc1ccc(-c2csc3c(=O)[nH]c(N4CCC5(CC4)OCCO5)nc23)cc1OCC 48989258 VYCHYHJEWHYHNQ-UHFFFAOYSA-N 457.552 3.792 0 40 JHAB COc1cccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc(OC)c(OC)cc2OC)CC(=O)N3)c1 49543292 GAFYXKCXUIMPQM-MRXNPFEDSA-N 452.463 3.684 0 40 JHAB biogenic COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 57316303 ZMFCOZNWPWSPOD-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB C[C@H](NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1 58159137 KBNZNRQEKBYQJP-HNNXBMFYSA-N 471.966 3.508 0 40 JHAB Cc1cccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)c1 64587954 GYJGXLMMHRIBID-UHFFFAOYSA-N 487.604 3.886 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64986014 QMOSCVFBESDFOH-DEOSSOPVSA-N 450.560 3.885 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(OC(C)C)cc5)no4)[C@H]3C2=O)cc1Cl 101262669 OJFVKAPYLRBJQG-WOJBJXKFSA-N 480.912 3.979 0 40 JHAB COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccccc2OC)cc1Cl 102810866 NUADRWWXALYFGM-KRWDZBQOSA-N 454.870 3.789 0 40 JHAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 216401784 AGJOPYDGUNEMQM-KRWDZBQOSA-N 454.552 3.863 0 40 JHAB COC[C@@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218242540 ZORPNXOZDPHFCF-BQFCYCMXSA-N 459.745 3.760 0 40 JHAB COc1ccc(N(C)C(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 222930477 UKNCKYSEOXVEKE-UHFFFAOYSA-N 454.548 3.501 0 40 JHAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O 222984399 RZYLMTWBWRLTPO-UHFFFAOYSA-N 469.563 3.703 0 40 JHAB CCn1c(=O)oc2cc(S(=O)(=O)NCCCNc3ccnc4cc(Cl)ccc34)ccc21 223034045 OUZDUOXJZYHPIY-UHFFFAOYSA-N 460.943 3.597 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223089861 JTKWQPVDQYJBIL-QFIPXVFZSA-N 493.629 3.991 0 40 JHAB COc1cccc(N(CCCC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c1 223250443 HFPRCEYJJLIXHW-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(F)cccc2Cl)cc1 223485327 RKDXJJYSFGDCPO-UHFFFAOYSA-N 477.048 3.871 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223675215 IZDDCKZKHJSPTH-VXKWHMMOSA-N 465.531 3.664 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 223801953 ZRMMDAMCNHRTKV-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224692444 PGZNWEBNVZMJNG-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 224771679 ASOVLGCJRXMNKV-QGZVFWFLSA-N 494.373 3.922 0 40 JHAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)C[C@H]1CCCO1 253616905 DRLMYAJNPULDOL-IFMALSPDSA-N 494.596 3.946 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3c(C)nn(C)c3C)C2)ccc1Cl 257205462 AZEAKYJGHFIHKW-AREMUKBSSA-N 489.060 3.909 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCC([C@@]3(C)CCCCN(C(C)C)C3=O)CC2)c1 257249867 JKBLNABQSFRHMI-AREMUKBSSA-N 472.630 3.731 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Br)cc1)S(C)(=O)=O 408557754 ORNHVGFLAHIDDR-LLVKDONJSA-N 461.765 3.904 0 40 JHAB CCOC(=O)c1sc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccccc2)c1C 408582075 LPGFCHQFZLXKMP-UHFFFAOYSA-N 491.525 3.720 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)CC1=O 408655482 HCZYUUQLGPTLHH-PZKPASOESA-N 460.530 3.879 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408664629 RVPPUVMGWXHKGT-UHFFFAOYSA-N 452.294 3.852 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)c2cc(Cl)ccc2OCCN(C(C)C)C(=O)[C@H](CC(C)C)NC1=O 643587346 AVYIMSZBDJFQOP-LRQRDZAKSA-N 466.022 3.645 0 40 JHAB COc1ccc(NC(=O)c2cnn3c2CN(C(=O)c2cnc(Cl)cc2Cl)CCC3)cc1 2055747462 APZUKZMKUCNSJG-UHFFFAOYSA-N 460.321 3.892 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)nc(OC)n1 945082 SEFRLGPVPMNGIM-UHFFFAOYSA-N 483.333 3.854 0 40 JHAB O=C(N[C@H]1CCCc2ccccc21)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 2663481 SYAMYNPIRMMRAT-ZEQRLZLVSA-N 492.597 3.541 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3225097 NIANFKFXFAXSIK-UHFFFAOYSA-N 469.902 3.821 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1 3270164 MCDXOAQBUBJJFL-UHFFFAOYSA-N 493.891 3.580 0 40 JHAB NC(=O)C1CCN(Cn2nc(-c3cccc(Br)c3)n(-c3ccccc3)c2=S)CC1 4030412 VWJJNZKSNLDMGG-UHFFFAOYSA-N 472.412 3.988 0 40 JHAB CCOCCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 6195296 NBKVUEGORRULLS-UHFFFAOYSA-N 459.612 3.735 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 8438713 XICSHGBNUCTSOV-YMSBRDKKSA-N 492.597 3.514 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCc1ccccc1 8595274 QLIULDQFCJBSBF-RUZDIDTESA-N 477.973 3.936 0 40 JHAB CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 8742968 GTBYYVAKXYVRHX-ILWGZMRPSA-N 480.565 3.666 0 40 JHAB biogenic Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 8900345 FTFRBWNKWZYKFF-UHFFFAOYSA-N 463.538 3.714 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c1 9125033 RUNLEXDRXIHUEP-JLTOFOAXSA-N 462.930 3.682 0 40 JHAB O=C(Cn1nnc(-c2ccccc2)n1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9438783 FXJPLOBNIDQFKB-HXUWFJFHSA-N 490.907 3.508 0 40 JHAB CN(C)S(=O)(=O)c1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1 9459987 LELZWVIAFINSCB-UHFFFAOYSA-N 455.561 3.580 0 40 JHAB O=C1Cc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3OCC(F)(F)F)ccc2N1 9464310 PURLYRMMTFKZSF-UHFFFAOYSA-N 454.348 3.942 0 40 JHAB O=c1[nH]c(CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)nc2ccsc12 9501873 HJRKFSIPFRUFEN-UHFFFAOYSA-N 483.571 3.537 0 40 JHAB COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1 9594681 YUSGAABPNQDPON-QHCPKHFHSA-N 472.994 3.979 0 40 JHAB O=C(CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1)NC[C@H]1CCCO1 9600032 JPLJZSGAPJUZRV-GOSISDBHSA-N 454.577 3.845 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-n2cccc2)cc1 9738395 IAXYQLFUTBGVEO-UHFFFAOYSA-N 463.519 3.584 0 40 JHAB CC[C@H](C)n1c(S[C@@H](C)C(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 9790884 AWPVVSSREZBJLD-HOTGVXAUSA-N 479.672 3.706 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)Cc2cccc(C(F)(F)F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 9797250 MJDCGPZUNSDFTC-UHFFFAOYSA-N 498.461 3.555 0 40 JHAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccccc1C(=O)NC1CCCC1 9824341 BJIJPWRATQIXGB-UHFFFAOYSA-N 496.567 3.793 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)N[C@@H](C)c3ccccc3)nnc12 9831637 QRIMPWSSXVGIBH-IBGZPJMESA-N 461.566 3.669 0 40 JHAB Cc1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c2ccccc2n1 9836549 JPUYZLMNQIHZSQ-UHFFFAOYSA-N 459.937 3.705 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2N)sc(C)c1CC 9884380 UFGVFNXLZLRGSW-UHFFFAOYSA-N 451.599 3.560 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973988 HXLUOHBTKGUOKA-UHFFFAOYSA-N 480.590 3.966 0 40 JHAB CCCCCCn1c(S[C@H](C)C(=O)NC(=O)NC2CC2)nc2sc3c(c2c1=O)CCC3 11321432 PYEUDEOBNGOOAD-CYBMUJFWSA-N 462.641 3.996 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3nccn3C)CC2)c1C 12573315 JZOFXGNMZUGYLL-DEOSSOPVSA-N 494.661 3.960 0 40 JHAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccnn1Cc1cccc(Cl)c1 12855818 DOCCZBLATAOYTD-XMMPIXPASA-N 463.925 3.522 0 40 JHAB CSc1nn(CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c(=S)s1 12864004 QFKUWJBEAMIPDF-UHFFFAOYSA-N 458.700 3.594 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC(C)(C)N3CCCCC3)cc2)cc1 12913334 FOUFBKDUTCGWBE-UHFFFAOYSA-N 473.639 3.580 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 13070896 AKVQIHBUESGTQT-HSZRJFAPSA-N 461.587 3.641 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498699 JSVLNZRTKTWQFX-VWLOTQADSA-N 490.608 3.612 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccc(C)cc1 13541315 UXJQETXIYSETOF-CEWLAPEOSA-N 469.969 3.938 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NS(=O)(=O)c1ccccc1 13682523 BZSRKLPKDBAVBX-UHFFFAOYSA-N 499.614 3.833 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CCc2c[nH]c3ccccc23)c(=O)[nH]c1=O 14625256 MANITDDGWBTOBM-UHFFFAOYSA-N 459.550 3.566 0 40 JHAB CCc1ccc(-c2ccc3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)n3n2)cc1 15881701 YWWGPYLFJVJMOH-UHFFFAOYSA-N 458.591 3.795 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c1C 16145623 VMRYOOYCFSHCHA-UHFFFAOYSA-N 488.635 3.612 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16606998 XLIQIXAWCZOYON-CVGPFBNFSA-N 462.571 3.540 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccnc1)N1CCCc2ccccc21 17200516 GQOIBJYQLHGWHJ-UHFFFAOYSA-N 455.967 3.905 0 40 JHAB COc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C4)cc1 19816646 QSVYCPUAEUWDJQ-OAHLLOKOSA-N 460.490 3.738 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C)c2C)cc1 20097800 JXQFODDJARPBAH-DHUJRADRSA-N 497.661 3.781 0 40 JHAB COc1ccc(CC2=CN(C)CC3=C2OC(N)=C(C#N)[C@H]3c2ccc(OC)c(OC)c2)cc1OC 20469839 GVOBWEAJHBUABD-RUZDIDTESA-N 475.545 3.855 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccc(C)cc3)c(=O)c2n1 20981563 XMQBSHLFCGMKFK-UHFFFAOYSA-N 463.563 3.709 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 21733386 PCEJUUROTXZHKK-FUHWJXTLSA-N 478.534 3.661 0 40 JHAB CN(CC(=O)NC1CC1)C(=O)CSc1nc(Nc2ccccc2Cl)c2ccccc2n1 21733632 MBAAQLNFNSLVFI-UHFFFAOYSA-N 455.971 3.856 0 40 JHAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 22793903 ICACCDSJYQFNAW-HXUWFJFHSA-N 478.574 3.565 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc4nc(C)n(-c5ccccc5)c(=O)c4c3)ccc21 23143949 NKBVBXDJEOEARI-UHFFFAOYSA-N 488.569 3.794 0 40 JHAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(OCc2cn3ccccc3n2)cc1 23958640 JQAKUGCMGCBMIF-UHFFFAOYSA-N 456.546 3.676 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 23989329 CQSWAYQRPNCIEE-HXUWFJFHSA-N 491.548 3.859 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)cc1 24989072 WHQWJBMNRDARKQ-HXUWFJFHSA-N 466.003 3.764 0 40 JHAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(Cl)cc4Cl)sc3nc2=O)cc1 26779384 LJDBWEMGICDWLZ-YBFXNURJSA-N 474.369 3.745 0 40 JHAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)s1 32736689 NATLHOMYAKJOOC-AREMUKBSSA-N 475.570 3.679 0 40 JHAB CCCCCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nc2ccccc21 32910722 QHMDKBJSFSLQCM-SFHVURJKSA-N 451.658 3.990 0 40 JHAB O=C1C[C@@H](c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(Cl)c2)N2N=CNC2=N1 38207092 BAEWPYBVOKFUSL-HNNXBMFYSA-N 465.819 3.552 0 40 JHAB CON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc3[nH]c(-c4cc(F)ccc4F)nc3c2)c1 40157246 CDHYVXKBDLDCEK-UHFFFAOYSA-N 472.473 3.942 0 40 JHAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 46027673 LGBLGDHDANYBCD-UHFFFAOYSA-N 480.590 3.648 0 40 JHAB COc1nn(C)cc1C(=O)N1CCC(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1 56906125 IUCIVLFGMGOUJU-UHFFFAOYSA-N 460.578 3.619 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 57494715 RLJITHCSQKWACD-UHFFFAOYSA-N 470.489 3.559 0 40 JHAB CCOc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57494903 QIUXKHIMLHCHRU-UHFFFAOYSA-N 470.489 3.559 0 40 JHAB Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c1 57504393 AHVCJHBPAAZDKC-UHFFFAOYSA-N 458.453 3.608 0 40 JHAB Cc1cc(C)nc(SCc2ccccc2C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)n1 62734761 YFVHWWJOAZGLBF-UHFFFAOYSA-N 493.608 3.921 0 40 JHAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Br)c2=O)c1 67218220 OEYIJGJWXBSMLS-UHFFFAOYSA-N 498.402 3.910 0 40 JHAB O=C(CN1CCC(NC(=O)c2ccccc2CSC2=NCCS2)CC1)Nc1ccccc1 72261315 FICFKNMKHSIPPG-UHFFFAOYSA-N 468.648 3.856 0 40 JHAB O=S(=O)(c1ccccc1)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 96369129 IHQNFIZBNPBWBI-CQSZACIVSA-N 453.891 3.596 0 40 JHAB CC(C)[C@@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCCO2 96905395 GSVWSYTYQLAZGY-XMMPIXPASA-N 492.542 3.897 0 40 JHAB COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1OC 98212280 IPFLBFWEBRABPY-MRXNPFEDSA-N 469.494 3.757 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 100399094 CACUQEVLHKMITF-QCMQBXKTSA-N 496.563 3.819 0 40 JHAB COc1ccc([C@@H]2C[C@H](c3ccc(OC)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 102766580 GVTLANPTDJRFMC-GPJHCHHRSA-N 485.544 3.897 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1cccc(C)c1 214299917 BZZLNMYPVQUWAW-HZHRSRAPSA-N 496.585 3.868 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccc(OC)cc3)cc2)cc1 222705986 KESXEOWVHHIREK-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 223324386 QAQIFVLOJOBSQI-BULFRSBZSA-N 493.541 3.890 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223675553 QHPMNDYRQQHKAT-FGZHOGPDSA-N 465.531 3.664 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223688514 YRWDPMDIIZKKRK-QFIPXVFZSA-N 487.666 3.526 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223768301 YAYHMNUOOANDTL-NRFANRHFSA-N 499.677 3.800 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1C 223925527 KMVDVXVXIQFQDD-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1cc(Cl)ccc1Cl 224153536 IORFNCUPSNCLGM-UHFFFAOYSA-N 463.358 3.874 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCC2)s1)c1ccc(Cl)cc1Cl 224368901 MDDUSWJCSGFTRC-UHFFFAOYSA-N 479.411 3.725 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224633215 ZQCWDQIYNNPLGJ-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224687225 SSPQCCQEHPMSRF-QHCPKHFHSA-N 476.042 3.795 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(C)cc2)c1 225026728 JFWXDKRVBUJUCG-UHFFFAOYSA-N 497.598 3.751 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225105620 WODLWCFFMXKZNS-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CC(C)CNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225892439 IQFPKAVNXCUCIN-UHFFFAOYSA-N 451.625 3.923 0 40 JHAB S=C(NC[C@H]1CCCO1)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1 225909108 UXPPBGCTAVTFRU-JOCHJYFZSA-N 472.618 3.982 0 40 JHAB S=C(Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CC1 226003988 DOWCPMJXGZKCOF-UHFFFAOYSA-N 451.644 3.632 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2C)cc1C 226057105 QDOWQMYCYBKESB-UHFFFAOYSA-N 455.374 3.642 0 40 JHAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1 257239930 HRKDUFNQRGRUHE-QFIPXVFZSA-N 451.350 3.935 0 40 JHAB Cc1nc(NC(=O)CN2CCO[C@H](c3cc(CCOc4ccc(Cl)cc4)n(C)n3)C2)sc1C 257249699 JJJXTPBYSDTNDT-NRFANRHFSA-N 490.029 3.780 0 40 JHAB O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1ccc(Br)cc1 257267892 MJHFTDZSBMCXJR-UPVQGACJSA-N 472.427 3.532 0 40 JHAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2cc(C)ccc2OC)cc1 257279754 OIAYTFKWLWNDQS-KJOQGJGQSA-N 451.567 3.825 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2cccc(CNCc3ccccc3)c2)cc1 257301782 RZWUKDPYYVGSOC-VSGBNLITSA-N 457.618 3.989 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260763055 GFZSDANGFYANGX-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)c1 408551900 JMZXFHBZAQEFRK-OAHLLOKOSA-N 487.405 3.728 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)c1 408562318 YWFIWALWSZNDSM-ZDUSSCGKSA-N 456.923 3.536 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)c1 408661773 CNXDBCFMVVOTMT-UHFFFAOYSA-N 479.327 3.757 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)cc1C 408668163 QYLNMEGBWLIAJQ-KEJAMHIRSA-N 472.541 3.964 0 40 JHAB Cc1ccc(C(=O)N2CCN(C(=O)c3cccc(NC(=O)c4ccc5nc[nH]c5c4)c3)CC2)cc1 516760254 CEHSUCHFGUORBB-UHFFFAOYSA-N 467.529 3.722 0 40 JHAB CCCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCN4CCO)CC3)n2)s1 585262604 HSOMWABJVCMMAW-NRFANRHFSA-N 457.644 3.787 0 40 JHAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCn1cc(C)cn1 585270608 GQGCWANJMLGRHE-SANMLTNESA-N 451.567 3.685 0 40 JHAB COc1ccc(-c2cccc(C(=O)Nc3cnn(CC4CCN(S(C)(=O)=O)CC4)c3)c2C)cc1 643551699 GNHYOMOMRNENOM-UHFFFAOYSA-N 482.606 3.791 0 40 JHAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CN(C)C)Cc2cc(F)ccc21 643572256 DCOBOMIZFMMYBC-UHFFFAOYSA-N 462.654 3.847 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1cccs1 707521 ZFSSEWGJMYXACM-KCPLEYNQSA-N 495.409 3.872 0 40 JHAB O=C(COC(=O)c1nn(CC(=O)c2ccc(F)cc2)c(=O)c2ccccc12)c1ccc(F)cc1 993270 NPHLRPUWWNCJLF-UHFFFAOYSA-N 462.408 3.597 0 40 JHAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)cc1OC 3486640 GQROPIUDUZYMIN-UHFFFAOYSA-N 489.421 3.917 0 40 JHAB O=C(NCC(=O)N(c1cnc2ccccc2c1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 4093372 XEWNVIRVTFORAY-SANMLTNESA-N 497.555 3.786 0 40 JHAB CCn1c(CSc2nnc(-c3ccc(F)cc3)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21 6345729 ALRQXWYDOQBIFG-UHFFFAOYSA-N 474.587 3.533 0 40 JHAB COc1ccc(C[C@H](C(=O)Nc2ccc(I)cc2)[C@H](C)C(=O)O)cc1 8432461 UNTXCKRKTHFGCQ-SJCJKPOMSA-N 453.276 3.818 0 40 JHAB Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)cc21 8594597 WDUYAKHEXKSMGR-UHFFFAOYSA-N 456.955 3.943 0 40 JHAB COc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 8619719 LYIVDCCDLKARIB-CXSMSNRLSA-N 471.557 3.977 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(C)cc(C)c1 8687654 GBUTUWOAKBVHKI-UHFFFAOYSA-N 456.539 3.733 0 40 JHAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)O[C@@H](C)C2 8723452 VMQGFXJPHBATDB-KRWDZBQOSA-N 487.622 3.902 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1OC 8840630 JYGXCJLKMCHIDY-UHFFFAOYSA-N 452.532 3.984 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(C)CC(=O)Nc1cccc2ccccc12 8981919 QZMSURXACSKAAL-UHFFFAOYSA-N 463.353 3.870 0 40 JHAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)NCc2ccc3c(c2)OCO3)cc1 9100853 ROFMWJXBFXDILY-QGZVFWFLSA-N 465.531 3.869 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1 9130770 RVQXOMVGIYPJHV-UHFFFAOYSA-N 469.544 3.511 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1 9160568 VQSXFLJQCWEZBU-HXUWFJFHSA-N 457.578 3.934 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1 9262907 LAYDITDQHOJFEA-UHFFFAOYSA-N 461.547 3.889 0 40 JHAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3cc(C)ccc3C)C[C@@H]21 9320529 ODRCSXKOOVOTBW-NRFANRHFSA-N 455.580 3.607 0 40 JHAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435476 SPYUWAMWPBMDDD-UHFFFAOYSA-N 471.598 3.752 0 40 JHAB COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C 9451359 JMQOOIZVHUXKSY-GOTSBHOMSA-N 493.604 3.664 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 9465976 SFNREIWXOYPINT-HHHXNRCGSA-N 453.498 3.905 0 40 JHAB COc1ccc([C@H](CNC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)N2CCCCC2)cc1 9501148 ACYHLEQUKWTUEL-SANMLTNESA-N 499.677 3.756 0 40 JHAB Cc1cc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(C)c1 9519623 DHRKMZUJSVVMQX-UHFFFAOYSA-N 467.591 3.601 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 9632118 OOBVGHSDYDYLIA-UHFFFAOYSA-N 482.587 3.802 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(C)cc3)cc2)CC1 9668480 PSZMKQWEROFROI-UHFFFAOYSA-N 479.602 3.696 0 40 JHAB Cc1ccc(C(=O)CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1C 9788933 LLJKZTOAAZXIAC-UHFFFAOYSA-N 478.980 3.814 0 40 JHAB CCn1c(=O)c(C)nc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21 9866926 RYSMGUGFGRIQTA-UHFFFAOYSA-N 468.579 3.542 0 40 JHAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc(Br)c1OCC(=O)N(C)C 9868888 SHWGMSHJYBWAJS-OAQYLSRUSA-N 474.355 3.654 0 40 JHAB COc1ccc2[nH]cc(CCNC3=N[C@@H](c4ccc(Cl)cc4)n4c(nc(C)cc4=O)N3)c2c1 9936895 YEHMDKBGYDVXGS-JOCHJYFZSA-N 462.941 3.856 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1 10078012 LUFHRPGRWNNQDI-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB O=C(Nc1nc(-c2ccncc2)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187201 XUKQTHLOHHPOSJ-ZDUSSCGKSA-N 454.986 3.712 0 40 JHAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCCN(S(=O)(=O)c5ccc(F)cc5)CC4)cc3c2C1 11002678 SLMCMYBQXUYRRK-QGZVFWFLSA-N 469.582 3.969 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2SC(F)F)cc1 11238385 FKHNWAAYLQUHJK-UHFFFAOYSA-N 472.535 3.827 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(Cl)c1C 12361041 CBCQLBVKPGOIAN-UHFFFAOYSA-N 459.861 3.528 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(F)c(F)c2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415353 ZDGJOCVUDMUXOX-UHFFFAOYSA-N 486.460 3.550 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCCO5)c(OC)c1 12470249 VIPHBRKYDJVNHU-UHFFFAOYSA-N 466.519 3.710 0 40 JHAB O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12547940 FFXYOBOCXGTGQI-UHFFFAOYSA-N 481.603 3.973 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(Cl)cccc1Cl 12636396 ORLNQXDZLGITQO-UHFFFAOYSA-N 487.405 3.983 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(COc2ccccc2Cl)o1 12676556 UCACQDLPZIAKGN-UHFFFAOYSA-N 464.906 3.630 0 40 JHAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1 12678758 YTKOPXZBXFQIQL-SECBINFHSA-N 476.274 3.534 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(S(C)(=O)=O)cc1)CC2 12796463 WGEMHVJMSPFRBR-QFIPXVFZSA-N 457.573 3.957 0 40 JHAB Cn1c(=O)oc2cc(S(=O)(=O)NCc3cn(Cc4ccccc4)nc3-c3ccccc3)ccc21 12810543 GGAHHADZXCIIOK-UHFFFAOYSA-N 474.542 3.522 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 13117425 RWBUIKRRMOHWMX-SFHVURJKSA-N 492.623 3.729 0 40 JHAB Cc1cc(N2CCN(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)CC2)nc(C(C)C)n1 13163656 BUCJKGGESVHWIB-UHFFFAOYSA-N 488.617 3.696 0 40 JHAB CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507033 BLKZIAMPTWOWJB-BVAGGSTKSA-N 495.620 3.941 0 40 JHAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC[C@H](c2nc3ccccc3s2)C1 14083820 BSNNBEXYLJMWJY-IRXDYDNUSA-N 463.559 3.827 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 14228517 HZHPRRXETMMGBU-FQEVSTJZSA-N 473.624 3.675 0 40 JHAB CC(C)[C@H](NCC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)c1ccc(C2CCCCC2)cc1 15523737 IWSQUIBKNJFXCY-DEOSSOPVSA-N 450.583 3.858 0 40 JHAB O=C(NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1 15591158 DZRBOHDVGRYMCK-UHFFFAOYSA-N 450.764 3.571 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 16347199 QHNQQNZIGALWGN-UHFFFAOYSA-N 492.041 3.551 0 40 JHAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccc(Cl)cc3)c2=O)cc1OC 16959904 XKBZMTVBNMKPRY-UHFFFAOYSA-N 451.910 3.520 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 18206265 XZQCGKQQCJIYGE-UHFFFAOYSA-N 487.651 3.653 0 40 JHAB O[C@H](CSCc1nnc(-c2ccccc2)o1)[C@@H](O)CSCc1nnc(-c2ccccc2)o1 18256254 RTJUVEVAHNDQMY-HDICACEKSA-N 470.576 3.675 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1cccc2nsnc12 19077105 IXNIMCWUMAFJER-FQEVSTJZSA-N 468.579 3.925 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OCC)cc1 19818373 RBZCNPFGKNGIMU-FGZHOGPDSA-N 451.523 3.587 0 40 JHAB COc1cccc2cc(-c3ccc(OCC(=O)N[C@@H](CO)Cc4ccccc4)cc3)c(=O)oc12 20426568 FMGGREQNGKLSAT-OAQYLSRUSA-N 459.498 3.567 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 20494328 OXPBZYLPVRVGGJ-UHFFFAOYSA-N 460.559 3.936 0 40 JHAB O=c1c2c3c(sc2nc(NCCCN2CCOCC2)n1Cc1ccccc1)CCCCC3 20504083 YENSZZLLYQLYSK-UHFFFAOYSA-N 452.624 3.909 0 40 JHAB CN(CCOc1cccc(Cl)c1)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 21319629 UPZDDDTXINKDJM-GOSISDBHSA-N 455.864 3.957 0 40 JHAB O=S(=O)(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 22908004 CUEAHYXGHKZGIB-FQEVSTJZSA-N 456.589 3.597 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)NC(=O)N[C@@H]1CC 23956002 KQGWZLDUIGCBSN-QGZVFWFLSA-N 463.490 3.869 0 40 JHAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 23957109 XLQYLSJIFXVQAB-UHFFFAOYSA-N 477.586 3.996 0 40 JHAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1 24528474 BNVANUMDGYCYHS-UHFFFAOYSA-N 487.633 3.877 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c1C 32640285 UMPSTVQGZVBXFZ-UXHICEINSA-N 478.039 3.666 0 40 JHAB FC(F)(F)c1cccc(-c2noc(CN3CCN(c4nccc(C(F)(F)F)n4)CC3)n2)c1 32769914 CRANJNWBXQBMEK-UHFFFAOYSA-N 458.366 3.886 0 40 JHAB CCOc1ccc(-c2nc(CSc3nnc([C@H]4CCS(=O)(=O)C4)n3C)cs2)cc1 32777863 FLXMUWNBGBMMPP-AWEZNQCLSA-N 450.611 3.532 0 40 JHAB CCc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)n2)cc1 38652272 OJYZCCAOIMQWFP-UHFFFAOYSA-N 468.469 3.746 0 40 JHAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccccc1C(F)(F)F 46005180 QSAGVEBPHGABNS-UHFFFAOYSA-N 456.380 3.549 0 40 JHAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)NC3CCCCCC3)CC2)c1 49001737 LVLZTXBDUPYXHT-UHFFFAOYSA-N 477.652 3.720 0 40 JHAB Cc1cccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 57643253 DDKJHPCGIBAFGL-UHFFFAOYSA-N 469.524 3.608 0 40 JHAB COC(=O)[C@@H](C)CN(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 62594968 NCFYQOVYEKPMBE-NRFANRHFSA-N 486.634 3.632 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccc(F)cc3)c(=O)c21 64817380 MVSNGKXOWBMTJK-UHFFFAOYSA-N 469.517 3.979 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301168 JMWSMMHPPMSGEH-UHFFFAOYSA-N 475.467 3.810 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 69525851 WVWSKBOYVNKCRU-AWEZNQCLSA-N 471.362 3.819 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)N1CCCC1)CC2 95471231 YPHRFPNFAIAVFD-MWTRTKDXSA-N 455.530 3.511 0 40 JHAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 96448475 DRSGQXCCVRYCAT-OQKWZONESA-N 483.484 3.551 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 101467281 FCLHLNVCCVWCCO-AFXFGAOOSA-N 476.529 3.579 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 143127764 WICDIYXBOVUVOM-HXUWFJFHSA-N 481.578 3.854 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222524211 IPSTUAXGWFCWFR-OAQYLSRUSA-N 498.020 3.577 0 40 JHAB COc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1S(=O)(=O)NCCc1ccccc1 222928168 OYCRXXGQWONAND-SFHVURJKSA-N 450.560 3.808 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCc1cccc(OC(C)C)c1 223176753 IMGUNYNBMDBLEC-UHFFFAOYSA-N 488.650 3.949 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1 224061500 NUCWVYBDKRLLIS-UHFFFAOYSA-N 460.502 3.740 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccc(Cl)cc3)s2)cc1 224458453 PYMQFMVTULUSIS-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 224947598 JDZOUTANFNZSSS-UHFFFAOYSA-N 458.989 3.714 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225569975 UUAWUNBBLFOVSV-LJQANCHMSA-N 494.057 3.828 0 40 JHAB NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225791141 SEUHJPCTGNOJPI-UHFFFAOYSA-N 473.963 3.664 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)no1 226082495 SEUWXEMZFQZMMY-SFHVURJKSA-N 486.569 3.962 0 40 JHAB Cc1ccc(C2(C(=O)N3CC[C@]4(CN(Cc5ccc(F)cc5)C(=O)O4)C3)CCOCC2)cc1 257242234 IBPNRVCNMCRESX-RUZDIDTESA-N 452.526 3.806 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3c(C)cnn3C)C2)ccc1Cl 257338089 YVTMVRVUNRIWBW-RUZDIDTESA-N 475.033 3.600 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 408581940 BCOXZADBNJLWJP-QGZVFWFLSA-N 467.547 3.702 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)c(Cl)c2)cc1 408637116 XWMSWLMQIWLJHJ-UHFFFAOYSA-N 474.966 3.887 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 408642993 QISGLXMGLPJYMP-BBVKZKKFSA-N 472.541 3.964 0 40 JHAB CCc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408656828 JHTGTFCJYTZSHF-XQOSCOKLSA-N 494.547 3.623 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3OC)CC2=O)cc1 408668126 UVGIJHKENPRZSF-IBGZPJMESA-N 482.533 3.577 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@H]1c1cccs1 408770466 XUIXRFLUHMUZRB-PZHBDVNGSA-N 498.626 3.657 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 409056001 QPTKFFZGTIQIOM-IZZNHLLZSA-O 455.582 3.857 0 40 JHAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@H]21 409195025 SMKPRHGOELKOOX-DNVJHFABSA-N 474.944 3.530 0 40 JHAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409350129 XNAAXSILBQBPSQ-MHWRWJLKSA-N 475.320 3.911 0 40 JHAB CN1C(=O)[C@]2(CCCN(C(=O)c3cc(-c4cccc(F)c4)no3)C2)C[C@@H](O)[C@@H]1c1ccccc1 2037873557 WKRJTOWKCJBLQQ-VIICAESSSA-N 463.509 3.667 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ccc(C)nc3O)Cc3ccccc31)N2Cc1cccnc1 2037946905 XRJDXUFQJFPABJ-RPBOFIJWSA-N 499.615 3.923 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1cccs1 627521 FEHDOKQFTYYKFI-FJJYYWMZSA-N 462.955 3.652 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(NC(=O)c3cccc(F)c3)cc2)nnc1-c1ccncc1 1338810 CNIFQCWLMUQAJK-UHFFFAOYSA-N 462.510 3.999 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1 1339458 HODVIJYQAHEUKD-AREMUKBSSA-N 496.527 3.519 0 40 JHAB Cc1nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(Cl)cc1Cl 2617157 MXIFOPZZFIXRAM-UHFFFAOYSA-N 498.344 3.564 0 40 JHAB COc1ccccc1-n1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3cc(Cl)ccc3Cl)sc21 2642019 KOVODNQGXJEKAC-UHFFFAOYSA-N 462.314 3.869 0 40 JHAB COc1ccc(CNC(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)cc1 2975423 WBNBQTWJSGZHSU-UHFFFAOYSA-N 475.526 3.775 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9221351 ZPSDPGRFJDLJGI-IBGZPJMESA-N 450.564 3.925 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cc(Cl)nc2ccccc12 9244669 VIMISUXMDZWKBY-UHFFFAOYSA-N 452.942 3.814 0 40 JHAB COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9297302 CTLLOQNLEKGOGW-AWEZNQCLSA-N 483.931 3.534 0 40 JHAB CN(C)c1ccc([C@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 9433896 YYRWXZSJONLCIY-HSZRJFAPSA-N 464.953 3.545 0 40 JHAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 9464138 KYICOWWPRYAEEX-FOCLMDBBSA-N 480.542 3.859 0 40 JHAB Nn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 9464389 FOEKEKILLDZVIX-UHFFFAOYSA-N 473.002 3.945 0 40 JHAB COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 9504318 FPFYYGABZWXZGA-UHFFFAOYSA-N 461.868 3.742 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccsc2)c1 9540009 SGCXCPOQIQRHNV-UHFFFAOYSA-N 487.603 3.575 0 40 JHAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9582806 REVDUMFUCUXYQU-NRFANRHFSA-N 485.544 3.566 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 9805934 PVIDBXITGFWNTP-SFHVURJKSA-N 480.030 3.550 0 40 JHAB C[C@@H](NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc2ccccc2c1 9995364 IBWMEYNXMLHVRF-LJQANCHMSA-N 467.591 3.562 0 40 JHAB CCn1c(COC(=O)c2cc3c(s2)CC[C@H](C)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 10021651 WDBIHHATOFYRIP-AWEZNQCLSA-N 461.609 3.850 0 40 JHAB COc1cc(CCC2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(N)=O)CC2)cc(OC)c1 10031645 ACAKBYUBGJHRSV-VWLOTQADSA-N 478.593 3.636 0 40 JHAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(C[C@H]4CCCO4)c4c3CCC4)sc2c1 10255351 UHGVHFBFQHTTPE-CQSZACIVSA-N 456.593 3.560 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10332602 LJHCENFGVICZFR-UHFFFAOYSA-N 498.985 3.637 0 40 JHAB COc1ccc([C@H](NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C(C)C)cc1 10857890 WDUAISPXVRETSS-HXUWFJFHSA-N 476.503 3.882 0 40 JHAB COc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)cc1 12437636 WRLCNHWMCPRGID-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NCCNc3ccccn3)c2)c1 12605883 QAWAWAOSPAYKBX-UHFFFAOYSA-N 489.395 3.795 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)cc1Cl 12636078 OLDTWKYBURPPRQ-MRXNPFEDSA-N 471.406 3.762 0 40 JHAB CCCn1c(N)c(-c2csc(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccco3)n2)c(=O)[nH]c1=O 12689449 MASOJGMCRHSIDQ-SFHVURJKSA-N 492.561 3.610 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(F)cc1 12736944 OPUTZMZKNHCCTM-UHFFFAOYSA-N 450.919 3.622 0 40 JHAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(Cc2c(F)cccc2Cl)CC1 12743842 GCVXRIQDKMIBQJ-UHFFFAOYSA-N 482.006 3.972 0 40 JHAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1=O 12912040 MKGLOCZYPCTFCK-LJAQVGFWSA-N 498.583 3.763 0 40 JHAB CCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1OC 12998963 UFWJKVMZIHTDMQ-UHFFFAOYSA-N 487.405 3.938 0 40 JHAB CC[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2C1 13056537 DDSLDZSTHSEICA-OAHLLOKOSA-N 464.609 3.617 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 13096806 CHLVMRNSYLPADD-CJFMBICVSA-N 469.651 3.528 0 40 JHAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O 13131397 OSXRNSRGOMAVCJ-SFHVURJKSA-N 455.467 3.918 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500577 GKKHBNDRCDKTHD-JOCHJYFZSA-N 470.618 3.640 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1cccs1 13505931 SWHBGXBYQFCEFL-QFIPXVFZSA-N 458.605 3.893 0 40 JHAB Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CN5CCOCC5)n4)ccc32)cc1 13564942 PVOPFEYWUBQMFZ-UHFFFAOYSA-N 462.575 3.592 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3ccc(Cl)cc3)C2)cc1 13680627 ORBIRTNZBWIWHI-MRXNPFEDSA-N 469.028 3.658 0 40 JHAB CCCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135583 DYLNXBHHWUXALN-UHFFFAOYSA-N 467.429 3.989 0 40 JHAB Cc1cc(C(=O)O)cc(S(=O)(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1C 14245955 QMKRJTBCRCKCRH-UHFFFAOYSA-N 457.548 3.789 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 15545957 XMVSCFQEIMMRKH-JOCHJYFZSA-N 457.958 3.876 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(OC)c1 15830565 MCSRQIOVBNOLHO-HTAPYJJXSA-N 476.570 3.607 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1 17307882 FLRABKKCFPHJGZ-UHFFFAOYSA-N 485.012 3.736 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 18244746 OSDOHGCCAJCEIL-IFOZNXLVSA-N 476.529 3.579 0 40 JHAB Cc1nc(COc2ccc(C(=O)O[C@H](C(=O)N3CCOCC3)c3ccccc3)cc2)cs1 19366053 RMQACOOKRRSFPF-QFIPXVFZSA-N 452.532 3.787 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(Br)cc2)cc1Cl 20013941 GRGBRNKIRBKSJH-GFCCVEGCSA-N 475.792 3.609 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3OC)CC2)cc1C 20018374 ILPQXZYKHPKCLO-GOSISDBHSA-N 460.596 3.680 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1 20080424 IHAIHTGVOVNSMU-DHLKQENFSA-N 488.592 3.704 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(Cl)cc1 20193949 HSDIKLVWVLZTFG-UHFFFAOYSA-N 498.005 3.788 0 40 JHAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20452704 KITAEMPNHFUAQL-UHFFFAOYSA-N 495.439 3.706 0 40 JHAB Cc1ccc(NC2=N[C@H](c3ccccc3)N3C(=O)[C@@H](CC(=O)Nc4ccccc4)N=C3N2)cc1 20555885 WIWAMQMEVOWLKG-GGAORHGYSA-N 452.518 3.661 0 40 JHAB CCN1CCN(CCOc2ccc3c(C)c(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)CC1 20591646 FSTNNMOBSVRACM-UHFFFAOYSA-N 452.551 3.802 0 40 JHAB biogenic Cc1c(NC(=O)c2cccc(NC(=O)c3cnc4ccccc4n3)c2)c(=O)n(-c2ccccc2)n1C 21887164 XPQZYTHHNJWYKM-UHFFFAOYSA-N 478.512 3.932 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Br)cc2F)c1 22229868 XPQMNIYPZYEBKZ-QGZVFWFLSA-N 471.348 3.697 0 40 JHAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 22927298 HWYVBKPGFSJFKO-HDFUYHJRSA-N 496.677 3.519 0 40 JHAB COc1ccccc1-c1cc(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)on1 25055142 ODZRPKQNXHZFGA-UHFFFAOYSA-N 481.496 3.876 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 30851444 FPRKBMVEJIGLTN-OAHLLOKOSA-N 485.002 3.789 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)N2CCCC2)c1 32988477 SSXPPNDAKAXHMC-HSZRJFAPSA-N 473.639 3.647 0 40 JHAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NC1CCCCC1 33255007 GQSNAHWXFHTESX-UHFFFAOYSA-N 461.591 3.828 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33600787 OXADJOOVAFZDJE-HNNXBMFYSA-N 469.567 3.537 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)/C=C/c3ccccc3)C2=O)cc(OC)c1OC 33728121 PACCPHDHFNYAHU-IJUUUJHDSA-N 468.531 3.578 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@H](Cc4ccccc4)C(=O)O)c(C)c13)CCC(C)(C)O2 36569744 KKVBSYFDXQBFMP-LJQANCHMSA-N 479.529 3.568 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 38206400 RMNALBCQAFXWJV-CVGPFBNFSA-N 462.571 3.627 0 40 JHAB O=C1C[C@H](c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(Cl)c2)N2N=CNC2=N1 38207093 BAEWPYBVOKFUSL-OAHLLOKOSA-N 465.819 3.552 0 40 JHAB CCCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487427 DZMZYYXNDWZBGT-UHFFFAOYSA-N 456.033 3.832 0 40 JHAB O=C(COc1ccc2ccccc2c1)Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O 40391523 KHMSIUGSHRBSJS-UHFFFAOYSA-N 480.459 3.548 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41024922 SGOUDJYTEQPSRV-IBGZPJMESA-N 469.563 3.553 0 40 JHAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCC(C)CC3)n2)c1 41104876 QFMOILWEIARXCS-IBGZPJMESA-N 482.606 3.647 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12 46047429 IRLHNVRMFZYARD-UHFFFAOYSA-N 469.954 3.890 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(CCC)CC3)cc1 56928522 LKOKBNGSEQQBMO-UHFFFAOYSA-N 450.630 3.584 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4)c3N)c(C)o2)cc1OC 57511798 IGBJYTABWOUNJE-UHFFFAOYSA-N 462.510 3.840 0 40 JHAB CCOC(=O)CCN(Cc1cccnc1)Cn1nc(-c2ccc(OC)c(OC)c2)oc1=S 57995742 TVWAYZXYOLAENF-UHFFFAOYSA-N 458.540 3.698 0 40 JHAB C[C@H](N[C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1Br 58135598 KEPLPZHCFYZPAW-WDEREUQCSA-N 458.278 3.660 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 59475286 CZVLKHFZPZSZMJ-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc(OC)c1OC 67237528 FANCAGLJVCTLRI-UHFFFAOYSA-N 498.536 3.918 0 40 JHAB COc1ccccc1C(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1 67896521 LXRGBLHPMFHBTH-RCZVLFRGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro Cn1c(-c2ccccc2)c(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccccc21 84311374 ATWOQVQTKHWJQT-BGYRXZFFSA-N 470.525 3.913 0 40 JHAB Cc1nc2c(cc1Br)cc(I)n2S(=O)(=O)c1ccccc1 95919978 UBCOWPXTQYYOAY-UHFFFAOYSA-N 477.121 3.949 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1ccc(COCC(F)(F)F)cc1 96935686 VLARKGDSGOXHLU-LICLKQGHSA-N 465.453 3.627 0 40 JHAB COc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)C2=O)cc1 103085701 YJARVEJQEIXSIP-NRFANRHFSA-N 485.949 3.893 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 103327391 FDEAXYWTLKUVQB-MOPGFXCFSA-N 476.620 3.674 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1 113936384 GPBOGQGOKIHLBZ-UHFFFAOYSA-N 479.558 3.521 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 141080851 BTHOOQSSFLOOHN-FGGAIWKESA-N 482.989 3.850 0 40 JHAB COc1cc(N(CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)c(OC)cc1Cl 222708708 YCOOOJIFQBDOOK-UHFFFAOYSA-N 496.998 3.589 0 40 JHAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223175182 MGRNPJAMRHCVFL-LOSJGSFVSA-N 477.634 3.576 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)s1 223613969 NTPBXOBDPRSFGS-UHFFFAOYSA-N 494.620 3.501 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(C)cc2)cc1 223634166 SGCUBUGRRDTKTA-UHFFFAOYSA-N 478.621 3.801 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 224766320 LWKNCUAJKJZHLJ-UHFFFAOYSA-N 478.621 3.552 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@H](CC(=O)O)c1ccc(Cl)cc1 225230782 IJJCPNLTEWKQJV-QGZVFWFLSA-N 498.026 3.636 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225416720 VIUHWSAQXJNMDT-JOCHJYFZSA-N 456.583 3.979 0 40 JHAB CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1 225882954 WTMVSLVSJQSOTA-RTBURBONSA-N 453.660 3.592 0 40 JHAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCOC[C@H](Cc2ccc3ccoc3c2)C1 257213468 CHRZAHZZCFZSQG-HXUWFJFHSA-N 468.575 3.694 0 40 JHAB Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)c4ccccc4)CC3)C2)n1 257276107 NSKDDOVFSZAYHH-HHHXNRCGSA-N 463.626 3.674 0 40 JHAB Cc1c(C(=O)N2CCC[C@@]3(C[C@@H](Oc4ccccc4Cl)CO3)C2)sc2ncn(C)c(=O)c12 257284938 PEYIHMUZQWRWPN-IQMFZBJNSA-N 473.982 3.800 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 260798188 QERFXSBVNIAKMI-FPOVZHCZSA-N 474.623 3.556 0 40 JHAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2 408545402 LFHTVAIABRJFOV-HNNXBMFYSA-N 464.609 3.824 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408582768 XNFQHIDBGDLPTN-KRWDZBQOSA-N 491.931 3.990 0 40 JHAB O=C(O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 408595539 XGUPECZVJBYPGP-OVCLIPMQSA-N 465.687 3.659 0 40 JHAB COc1cccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)n(NC(=O)C(=O)NC3CC3)c12 408612216 XYGZLVRKJBQKKL-UHFFFAOYSA-N 461.305 3.558 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(NC(C)=O)c2)cc1 408613439 UHCUVNNMAVABTM-UHFFFAOYSA-N 481.574 3.526 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408653256 DTUAPZVVAZPWMD-RTBURBONSA-N 472.419 3.957 0 40 JHAB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(I)c1OCC 409041068 ZBAFVRYQADGXOP-LCYFTJDESA-N 460.337 3.508 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c1OCC(=O)O 409202017 QDNXQNJOQKDBDL-ODLFYWEKSA-N 484.530 3.841 0 40 JHAB CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cccc1OC 409212044 LNWYPLBLISXPMV-RCCKNPSSSA-N 497.573 3.606 0 40 JHAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)o2)c1 409251337 PFMIRVNCBRSOFA-DEDYPNTBSA-N 489.484 3.582 0 40 JHAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NCc4ccc([C@]5(C)NC(=O)NC5=O)cc4)cc3)o2)cc1 523168994 XCGADRJXCCTIQW-MHZLTWQESA-N 481.512 3.697 0 40 JHAB CC(C)(C)c1ccc(C(=O)Nc2nc([C@@H]3CCCN3CC(=O)N3CCOCC3)cs2)cc1 585268779 JYBRZNZHVRBCLD-FQEVSTJZSA-N 456.612 3.689 0 40 JHAB COc1ccnc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)c1 643572058 ZOIHQOZNCIBXEP-UHFFFAOYSA-N 451.567 3.624 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1cc(F)ccc1F)CC2 1549166917 KMQWGKWQRNZZNB-HSZRJFAPSA-N 481.543 3.820 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 877796 NSPYMLJFYBXTDX-HXUWFJFHSA-N 499.568 3.726 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3Cl)cc2c1 1221937 UHTICHJNIGUXKN-SFHVURJKSA-N 462.955 3.560 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccs4)CC(=O)N32)cc1 2118563 GVJKUJMCXPILAZ-WIOPSUGQSA-N 485.565 3.901 0 40 JHAB biogenic COc1ccc(CCNC(=O)c2c(N)n(-c3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 2195078 DERMWGGEMJKWFW-UHFFFAOYSA-N 481.512 3.866 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c1 2691461 BPATXDOZDNWRLO-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3c(F)cccc3F)nc2c1 3260875 FABGPQIGNCKQPV-UHFFFAOYSA-N 455.508 3.867 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3315360 YTDXULBMKKBAHS-UHFFFAOYSA-N 453.516 3.733 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 3402330 IXCXWTMNGCSVKL-VWLOTQADSA-N 491.613 3.923 0 40 JHAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4cc(=O)n5ccsc5n4)nnc23)cc1 3532137 PQPDAUQLFBRDBH-UHFFFAOYSA-N 486.582 3.958 0 40 JHAB CC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@@H](c2ccccc2I)NC(=O)N1C 4108594 DEMDCHDYXITHLI-UXEPBGEESA-N 454.308 3.993 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 4121700 KPIRBWGKTZMIJL-UHFFFAOYSA-N 475.412 3.635 0 40 JHAB O=C(NC[C@H]1CCCO1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl 6092985 LBPBHDWVIAYCGC-CQSZACIVSA-N 473.776 3.812 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6408879 ORLCXCSBCPQJMD-UUOWRZLLSA-N 458.566 3.701 0 40 JHAB O=c1c2cc3c(cc2n(Cc2ccc(Cl)cc2)c(=O)n1Cc1nc(-c2ccccc2)no1)OCO3 8593280 SACLGRTVKOKESX-UHFFFAOYSA-N 488.887 3.692 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 8861297 GQTNOFUZWHJVQA-UHFFFAOYSA-N 470.602 3.829 0 40 JHAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9139864 NFXHWEUROOHKSU-UHFFFAOYSA-N 452.477 3.889 0 40 JHAB CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)n1 9368801 SENFGRRWBHCFSS-UHFFFAOYSA-N 453.545 3.607 0 40 JHAB COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1OC 9416696 MNVIZIYISLXDFO-HSZRJFAPSA-N 498.532 3.733 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)Nc1nc2ccc(Br)cc2s1 9461483 BYVHETAWABPKII-UHFFFAOYSA-N 467.399 3.886 0 40 JHAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 9508596 ZVBIDBRVZYBMBR-UHFFFAOYSA-N 452.382 3.723 0 40 JHAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)C2=O)cc1 9602434 YCPWPZIAEQFQMP-HHHXNRCGSA-N 473.529 3.840 0 40 JHAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2nc3ccccc3[nH]2)n1 9631135 BETUPICRMWTIJG-UHFFFAOYSA-N 478.578 3.874 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(OC)c1 9690860 MBHRIRSXSYQJNQ-QDPGVEIFSA-N 487.556 3.988 0 40 JHAB COc1ccccc1OCCSc1nnc(CNC(=O)c2ccccc2Br)n1C 9698952 FQJJLHMDXAOYDF-UHFFFAOYSA-N 477.384 3.687 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C)C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCCCC1 9713920 XDGXQLVECKQDRI-SFHVURJKSA-N 450.601 3.506 0 40 JHAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)CC2 9782276 LSOQYRYIDNVBKD-UHFFFAOYSA-N 459.546 3.631 0 40 JHAB Cc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1 10218216 XWWVLHWYXFIZLS-UHFFFAOYSA-N 463.600 3.893 0 40 JHAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908105 SYUGKGIFCMPVLR-UHFFFAOYSA-N 453.477 3.774 0 40 JHAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCCc2ccccc21 11411528 VRUPEVKENRYBBX-KRWDZBQOSA-N 474.554 3.525 0 40 JHAB COc1cc(S(=O)(=O)N2CCN(c3c(C)cc(C)cc3C)CC2)ccc1Br 11566430 MHTMQGUBVHYTSV-UHFFFAOYSA-N 453.402 3.894 0 40 JHAB CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(NC(=O)N2CCOCC2)c2ccccc2c1=O 12338439 ZZUFNLSNFQYYJT-UHFFFAOYSA-N 481.862 3.832 0 40 JHAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12486047 OTKLQXSZJRQLEZ-OZXSUGGESA-N 489.572 3.696 0 40 JHAB CCOC(=O)[C@H]1CCCCN1Cn1nc2n(CCC(C)C)c(=O)c3ccccc3n2c1=S 12522767 UQIQDVXXHFMKNQ-LJQANCHMSA-N 457.600 3.601 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 12558155 IPQXZDAQQRIACM-UHFFFAOYSA-N 486.527 3.578 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2)C1 12600496 FEEQJDURAGLTEG-IYODZKESSA-N 488.650 3.595 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N(C)Cc1ccccc1N1CCOCC1 12634189 IZFWUCZCIFISNS-UHFFFAOYSA-N 469.401 3.505 0 40 JHAB O=C(COc1ccccc1Br)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12746451 QAQFSJCVXBBEQT-UHFFFAOYSA-N 453.358 3.641 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)cc1 12846206 ASPNDQZACMBHFS-NRFANRHFSA-N 458.580 3.902 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 12900613 XOWLMCFETZRLCN-LJQANCHMSA-N 458.356 3.734 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1 12977539 JNXAIBCMJAOOGY-UHFFFAOYSA-N 477.512 3.993 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)CC1 13014391 YYFRSFGYRPAHPC-UHFFFAOYSA-N 479.602 3.896 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1cccnc1 13030920 XQSVBHQJRJRTDZ-SANMLTNESA-N 486.576 3.772 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13031944 YFLKZMPAOXUSEQ-RUZDIDTESA-N 488.592 3.858 0 40 JHAB O=C(Nc1ccnn1Cc1cccs1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13100753 SEPNKHJMTTUSOV-LFIBNONCSA-N 456.593 3.644 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c1 13120181 ADRJDNMPEXJELV-UHFFFAOYSA-N 456.499 3.972 0 40 JHAB O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1)Nc1nccs1 13501707 LFXJESJSPPJTIF-UHFFFAOYSA-N 468.501 3.973 0 40 JHAB CCOC(=O)CNC(=O)CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3 13502664 JVGSRQOKNFYTAE-UHFFFAOYSA-N 471.604 3.921 0 40 JHAB COCCn1nnnc1[C@H](c1ccc(OC)c(OC)c1)N(Cc1ccccc1)Cc1ccco1 13561875 NGTWHOKWJHGLOV-DEOSSOPVSA-N 463.538 3.722 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 13585159 BJMHIIMVNVIACX-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 13942859 HRJVPENRZFXQPU-UHFFFAOYSA-N 487.622 3.994 0 40 JHAB COc1ccc(CCC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(OC)cc4)C3)s2)cc1 13944632 WLMZMJFHYZJQPZ-INIZCTEOSA-N 452.536 3.647 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)o1 14070422 ZXGMWIOZMUFCHW-INIZCTEOSA-N 454.533 3.943 0 40 JHAB COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@H]13)[C@@H](C)C2 16043257 HEAXKDZPAXOEMH-MZJRBBBZSA-N 455.595 3.735 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2)C1 17364347 QBHIWSFGSKDEFS-KDURUIRLSA-N 493.633 3.783 0 40 JHAB CCCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)s1 18840350 OUTWSTULTULWCS-UHFFFAOYSA-N 463.412 3.837 0 40 JHAB O=C(NCCSCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868742 TWEDZAYYLMLCKR-HNNXBMFYSA-N 459.058 3.852 0 40 JHAB Nc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2-c2ccccc2)cc1 19913508 CUUUXXBVCDOMEB-UHFFFAOYSA-N 484.629 3.953 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1OC 20022475 HPTZCZYIQZVYIN-UHFFFAOYSA-N 488.537 3.647 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(c23)N2C(=O)CC[C@]2(C)N=C4O)CS1 20395110 CDZNOKZJJGGYFB-JOCHJYFZSA-N 458.609 3.862 0 40 JHAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N4CCN(CCc5ccncc5)CC4)c(C)c3cc12 20623997 CQHFUVCVGITDNN-UHFFFAOYSA-N 459.546 3.789 0 40 JHAB CCOc1nn(CC)cc1C(=O)Nc1nnc(SCC(=O)Nc2nc3ccccc3s2)s1 21011498 PMRFFZSZRCRSJE-UHFFFAOYSA-N 489.608 3.746 0 40 JHAB Cn1ccnc1[C@H](NC(=O)COC(=O)c1ccc(COCC(F)(F)F)cc1)c1ccccc1 21593458 OUVJIXIBZJRPIQ-HXUWFJFHSA-N 461.440 3.562 0 40 JHAB COc1ccc(NC(=O)CNC(=O)c2cccc(F)c2)cc1S(=O)(=O)Nc1ccccc1Cl 22617547 AXKMVHUVHVCHON-UHFFFAOYSA-N 491.928 3.657 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)c1C 22920254 WXQYKUATGXEFGW-UHFFFAOYSA-N 492.620 3.930 0 40 JHAB COc1ccccc1CNC(=O)Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O 23126329 SOYXQUASYXUGJP-UHFFFAOYSA-N 495.333 3.653 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)Cc2ccccc2)cc1 23714162 SBNWFIIQRIFNNE-UHFFFAOYSA-N 482.558 3.686 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(C)n(-c3ccccc3)c2C)NC(=O)N[C@@H]1c1ccco1 24002605 GXCDYSIGIOGELB-JOCHJYFZSA-N 463.490 3.715 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2)n1 30859452 CIGVYDMTFUFNAR-UHFFFAOYSA-N 484.962 3.629 0 40 JHAB CC(C)(C)c1cc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)n(-c2ccccc2)n1 31744007 YCBXIJQVSOVHIK-VWLOTQADSA-N 481.503 3.854 0 40 JHAB CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 34932964 VBOUULKOZMISLT-UHFFFAOYSA-N 453.524 3.658 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)c1 40066944 SSLLLYHRXFCDLB-UHFFFAOYSA-N 464.453 3.615 0 40 JHAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 59676491 YHNRETHRLDSYRV-MJSCBBHESA-N 496.894 3.896 0 40 JHAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccccc3)nc12 64587958 FCUWQDVPGLICAG-UHFFFAOYSA-N 473.577 3.578 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Br)c2=O)c(C)c1 67218585 WPMDVSGDFYRWKB-UHFFFAOYSA-N 498.402 3.910 0 40 JHAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)NCc2cccc(Br)c2)c1 67319352 HZUPDKWHQHGFMH-UHFFFAOYSA-N 455.356 3.991 0 40 JHAB Cc1ccc(C)c(N2CCN(C(=O)c3cn(-c4ccc(-c5nc(C6CC6)no5)cn4)cn3)CC2)c1 71768209 CKOIVSKMJBWHOV-UHFFFAOYSA-N 469.549 3.774 0 40 JHAB CN(C)C(=O)c1ccc2c(c1)CCN2C(=O)C(=O)N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1 83847532 RYVCVHHYPNZAHD-QHCPKHFHSA-N 477.511 3.656 0 40 JHAB CC(C)[C@@H](C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1)N1C[C@@H](C)O[C@H](C)C1 84706021 VPJIJBSIWRAXQR-OPYAIIAOSA-N 451.011 3.540 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 95100967 HOHJVODZFIUPPZ-DEOSSOPVSA-N 451.542 3.952 0 40 JHAB COC(=O)C[C@H](c1oc(CSc2cccc(F)c2)cc(=O)c1O)c1cnn2cccnc12 95473790 MFNNBRXJLSTSQF-INIZCTEOSA-N 455.467 3.515 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN(C)C3CCCCCC3)C2=O)cc1OC 96930986 PRWKPVNYKXIYQX-RCCKNPSSSA-N 475.611 3.511 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 100913665 BVKWTDPJMPEXCZ-SMIHKQSGSA-N 472.497 3.923 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 106535323 NVXIQRPWPCLIEH-LMMUWCHVSA-N 457.917 3.924 0 40 JHAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)ccc21 214925110 VSTWMJQFXKENKS-LICLKQGHSA-N 458.337 3.876 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 222521600 CPIHBXHWFBYHEQ-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222925868 QHCWYQASIAPRMS-GOSISDBHSA-N 494.057 3.783 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223044039 NJPVABUNTIEQKS-RTBURBONSA-N 494.057 3.746 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)s1 223380199 UXVJQKQVWOBNES-UHFFFAOYSA-N 474.608 3.797 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4ccc(C)cc43)s2)cc1 223791393 HIGWAZUBIHDPBN-QGZVFWFLSA-N 472.592 3.988 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 223940777 FTFDKOPGTONPQL-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1ccc(OCc2ccccc2)cc1 224317579 HFCUXAFVJYOZCH-UHFFFAOYSA-N 462.637 3.824 0 40 JHAB Cc1ccc(S[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224357800 RVZHUMPPCMPDIW-LJQANCHMSA-N 462.637 3.845 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)NCc1cccc(CN2CCOCC2)c1 224733150 BOCKGBZCEASAJT-UHFFFAOYSA-N 453.764 3.630 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)CC1 224936906 QGBOBPJKOVDDTI-UHFFFAOYSA-N 465.506 3.940 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1 225030979 JDIJJKMSSUFGLN-UHFFFAOYSA-N 487.622 3.533 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 225371718 YAGYBMMKLWYYSB-UHFFFAOYSA-N 454.573 3.899 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(OC)cc1 225487857 VRXDGTZTDMRIEV-INIZCTEOSA-N 463.372 3.780 0 40 JHAB C[C@H](NC(=S)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225959954 HAMPVGOCKCYTSX-IBGZPJMESA-N 474.634 3.924 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968109 PPRXSYZNBABDAI-RTBURBONSA-N 486.661 3.854 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)cc1OCc1ccccn1 257205970 BBHQRYZPXIPAOH-OAQYLSRUSA-N 472.545 3.648 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(Cc4ccccc4OCC(=O)O)C[C@H]3C[C@H]21 257218403 DDACXGLGGPCSDU-KJFBJOSPSA-N 453.535 3.995 0 40 JHAB CCN1CCN(CCC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1 257233289 GOQIYBQKESVYJT-HSZRJFAPSA-N 485.076 3.944 0 40 JHAB CC1(C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)CCN(Cc2ccccc2)CC1 257296568 RDIZUPGFLFYQCS-NDEPHWFRSA-N 461.606 3.955 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(C)c2)C1 260731101 CHLLGSYMELCRSI-SFHVURJKSA-N 450.988 3.764 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 408536251 YXCUAKGPFWWIIO-UHFFFAOYSA-N 466.559 3.532 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)C2CCCCC2)cc1 408637103 XRXLTMCQEIGGBW-UHFFFAOYSA-N 456.608 3.994 0 40 JHAB COc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)c1 408659516 JXIKWTROTVIUCC-MRXNPFEDSA-N 458.470 3.848 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408660060 KSJQZCVFYKERIW-CYELZPNWSA-N 494.975 3.773 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OCC)cc2)cc1 408670196 YOOYZSQISCXUIL-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 408718360 UGTJUGOHUVAPLP-IBGZPJMESA-N 496.585 3.535 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409225831 LWQLRPGLBHAXBD-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB CC(C)(C)SCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 409409789 RDLUBRAEOIXVSW-UHFFFAOYSA-N 450.626 3.680 0 40 JHAB COc1cc([C@@H](CC(=O)NC2CCN(Cc3ccccc3)CC2)c2oc(C)cc(=O)c2O)ccc1O 524730721 ULJHXJLQUJTONO-JOCHJYFZSA-N 492.572 3.671 0 40 JHAB biogenic O=C(Nc1cccc2c1CCCN2S(=O)(=O)c1ccc2nc(O)nc(O)c2c1)c1ccc(F)cc1 616019782 BSMPHISHDKDJAN-UHFFFAOYSA-N 494.504 3.574 0 40 JHAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)COc4ccc(F)c(Cl)c4)CC3)CO2)O1 643551166 ZGPPROUDLSYKCH-SXWKCWPCSA-N 469.981 3.964 0 40 JHAB CNC(=O)CNC(=O)c1cccc(NC(=O)CCc2c(-c3ccccc3)[nH]c3ccccc23)c1 1519471334 MWLFOGSRIXYEPT-UHFFFAOYSA-N 454.530 3.882 0 40 JHAB Cn1ccc2cc(C(=O)N3CCO[C@@]4(C3)C(=O)N(Cc3cccnc3)C[C@@H]4c3ccccc3)ccc21 2055731808 YWTBQCWDJSLZBO-VAVYLYDRSA-N 480.568 3.611 0 40 JHAB Cc1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872960 PUYXJLVIHLVCBW-FQEVSTJZSA-N 467.784 3.952 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)o2)cc1 922217 OVRYPNKMKKIKQR-UHFFFAOYSA-N 490.607 3.815 0 40 JHAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)cc1 1219761 QDVYARUYXZOGSH-MFUBYVTQSA-N 487.581 3.677 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1C1CCCC1)OCCO3 1373754 NYBZMOVDQTXDTJ-UHFFFAOYSA-N 472.549 3.603 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1 2301280 IIRQDZZXQIKGIV-UHFFFAOYSA-N 457.914 3.622 0 40 JHAB biogenic O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3F)cc2N1 2647334 JEOXISLDCZSZSM-UHFFFAOYSA-N 461.474 3.831 0 40 JHAB Cc1cc(OCn2ccc(C(=O)Nc3ccc(N4CCOCC4)c4nonc34)n2)cc(C)c1Cl 2798227 YEOTVEBPZAMRBL-UHFFFAOYSA-N 482.928 3.815 0 40 JHAB O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 3373227 ZRJGUUBYLQFLRE-UHFFFAOYSA-N 453.895 3.855 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N[C@@H]1CCCc2ccccc21 3463677 DWIOEQBCRONZEI-HSZRJFAPSA-N 482.533 3.977 0 40 JHAB CCCNC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 4222707 IOCHAUZOUOAUIZ-IBGZPJMESA-N 460.456 3.571 0 40 JHAB biogenic,in-vitro CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)c1 5434025 GZVNCOSWTMHGSM-UYWIDEMCSA-N 466.519 3.603 0 40 JHAB biogenic,in-vitro COc1ccccc1NC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@H]1CCCO1 6177041 ZQHNYVPJSKLMIT-GOSISDBHSA-N 483.590 3.932 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6283085 FZVMQDPOPGFAKI-SFHVURJKSA-N 452.624 3.926 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 6904236 LITAKFOAJMMXAE-UHFFFAOYSA-N 459.531 3.906 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 8299326 DZQMFZHHOQETFT-KWOQKUFVSA-N 465.598 3.736 0 40 JHAB biogenic,in-vitro CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(CC)sc4n3)cc2)cc1 8607453 MZBJIFOVBNXPLO-UHFFFAOYSA-N 478.530 3.721 0 40 JHAB C[C@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8719802 DTBAZIQRPGCQBR-INIZCTEOSA-N 474.583 3.915 0 40 JHAB COCc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)sc2cccc(F)c12 8750936 YYKLYJYMQLQXOQ-UHFFFAOYSA-N 482.530 3.599 0 40 JHAB NC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1 8766665 NLYIREHSPKQRKM-LJQANCHMSA-N 493.007 3.789 0 40 JHAB Cc1cccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 8880568 FKOMBKPVEYJKPI-UHFFFAOYSA-N 450.560 3.551 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 8915392 CJVTZCPOGOEGIS-TYCCUIAVSA-N 450.947 3.727 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1C 8995087 YYQUVGMPRHGZQS-MHZLTWQESA-N 488.588 3.954 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12 9126096 AYJOBKSGZOYKBU-UHFFFAOYSA-N 498.605 3.803 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303502 CDFPCBAVXFPQRV-HNNXBMFYSA-N 458.613 3.980 0 40 JHAB Cc1ccc(C)c(CN2C(=O)[C@]3(c4ccccc42)N(c2cccc(F)c2)C(=O)CS3(=O)=O)c1 9320095 NTSODKFCEOZWAU-RUZDIDTESA-N 464.518 3.604 0 40 JHAB Cc1c(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 9339468 XISRZDCKGYTQDO-UHFFFAOYSA-N 459.955 3.802 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 9469425 NKWFCPVKOMZMHL-UHFFFAOYSA-N 469.542 3.852 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9536391 HAFNMFUINUABSU-GFCCVEGCSA-N 452.492 3.710 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OC 9550400 PRKHDCIVUSINCK-GOSISDBHSA-N 496.589 3.698 0 40 JHAB COc1ccc(C(C)=O)cc1Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O 9561742 XCOJGKFKJMBWEA-UHFFFAOYSA-N 494.551 3.716 0 40 JHAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNC[C@H]3CCCO3)cc12 9601958 WIOXTSFLNUUGEO-JTHBVZDNSA-N 466.578 3.932 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)COc3ccc(Cl)cc3)nnc12 9672452 RDFOHAPRVCXFIJ-UHFFFAOYSA-N 454.914 3.866 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc2ccccc2c1 9761690 JFMCUHUZXFYECS-UHFFFAOYSA-N 464.499 3.639 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]3C2=O)cc1 9835989 CRFLPKDXODINNQ-DNQXCXABSA-N 485.500 3.810 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(OC)c(OC)cc32)cc1 9938688 AQKBSDREGOEPAM-UHFFFAOYSA-N 481.549 3.723 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 10762275 GQXNPSBJQXWISR-XMMPIXPASA-N 499.516 3.684 0 40 JHAB Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)nc(O)c1C 12008504 SKLKVXOROOGWAT-UHFFFAOYSA-N 475.505 3.976 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)cc1 12408983 TZJFMCQQBKFKAN-UHFFFAOYSA-N 474.380 3.804 0 40 JHAB COc1ccc(C(=O)Nc2ccnn2[C@H](C)c2ccccc2)cc1S(=O)(=O)N1CCCC1 12676830 BAWUZAHHSNQOOU-QGZVFWFLSA-N 454.552 3.538 0 40 JHAB COc1ccc([C@@H](NCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2ccccc2)cc1 12771162 IRGHQJJHKQQCRZ-BVAGGSTKSA-N 464.587 3.595 0 40 JHAB CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2OC)nnc1-c1ccc(OC)cc1 12777645 GUDUPZDWPOXVRN-UHFFFAOYSA-N 486.594 3.750 0 40 JHAB Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 12846449 LAQHKMVHBWZOBB-UHFFFAOYSA-N 487.597 3.800 0 40 JHAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccccc1C(=O)NCc1ccco1 12905014 JTMUGNKNVLPXQA-UHFFFAOYSA-N 471.300 3.865 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)NCC[C@@H]1C(=O)Nc2ccccc21)OCc1ccccc1 12926906 BWHSLXSRJLGTOF-LADGPHEKSA-N 457.530 3.766 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)c1 12988620 JGEYQWALVNKVHE-UHFFFAOYSA-N 459.568 3.713 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3SC)CC2)cc1 13031896 ZVMVEGKDCHMJOZ-SFHVURJKSA-N 461.653 3.867 0 40 JHAB CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1=S 13073619 JUMORJVESYGPOM-UHFFFAOYSA-N 475.640 3.583 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13500417 DHDICBDYNLDILM-CVDCTZTESA-N 496.612 3.767 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)c(C)c1 13669685 BGGRHYCMTGRGMG-UHFFFAOYSA-N 457.640 3.881 0 40 JHAB CCOCCCNc1nnc(Sc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)s1 14197925 YHWGLXSUDPNLQS-UHFFFAOYSA-N 492.696 3.853 0 40 JHAB COc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)NC(C)(C)C 15182443 LPSMGZSKGJKBAQ-ACCUITESSA-N 499.633 3.663 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)n2nc(-c3ccc(C)c(S(N)(=O)=O)c3)c3c(c2=O)CCCC3)c(C)c1 15860633 UZNRGXMAXSPPAF-SFHVURJKSA-N 494.617 3.561 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1 16638972 POWYBZLLGFOGLQ-UHFFFAOYSA-N 468.959 3.565 0 40 JHAB O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1 16840494 ZQIPJPKSUZZWJA-UHFFFAOYSA-N 496.995 3.684 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@H]1c1ccc(O)cc1 17243801 SDIUHOGFIWOHJR-QFIPXVFZSA-N 454.490 3.982 0 40 JHAB CCOc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)n2)cc1OC 17315411 HBNZOGSVLKRSJG-UHFFFAOYSA-N 473.551 3.721 0 40 JHAB CN(Cc1ccsc1)C(=O)COC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2 19352265 UBDIEXRMINFUAG-UHFFFAOYSA-N 456.545 3.881 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1csc(-c3cccc(Cl)c3)n1)n2CC 19394106 KSKPTKDYSUKONM-UHFFFAOYSA-N 487.969 3.840 0 40 JHAB COc1ccc(CN2C(=O)[C@H](CC(=O)NCCc3ccccc3)n3c2nc2ccccc23)cc1 19819400 HORZMWLGNXVIDJ-DEOSSOPVSA-N 454.530 3.882 0 40 JHAB CCOC(=O)c1nnn(Cc2ccccc2)c1NC(=O)CSc1nc2ccccc2s1 19897455 CODXPOZHGGVYES-UHFFFAOYSA-N 453.549 3.844 0 40 JHAB COc1cc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)c(OC)cc1Cl 19935489 TYOPRYRVNDJRHI-UHFFFAOYSA-N 489.377 3.813 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20019589 UOIRSFUGNDZKFS-CABCVRRESA-N 469.401 3.782 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20107864 PAHBPHOEYSEOPQ-UHFFFAOYSA-N 495.439 3.706 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 20492895 NNDAZCHZCRZOMT-NRFANRHFSA-N 460.987 3.695 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCc1cccs1 21196311 KUPKHSBDFSLAEL-UHFFFAOYSA-N 465.641 3.577 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(OC)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786575 UJECXCXZALCVSL-IBGZPJMESA-N 470.547 3.578 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3cc(-c4ccc(OC)cc4)no3)n2c1 22133217 SOALCMCRZPUMTL-UHFFFAOYSA-N 473.580 3.716 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1 24972787 GQNDYDSMORCVCU-AWEZNQCLSA-N 450.547 3.819 0 40 JHAB CNS(=O)(=O)c1cc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)n(C)c1 25327560 WQWHPUQTQNQSFU-UHFFFAOYSA-N 459.380 3.540 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25398184 AIBLKBPSIVNMSP-UHFFFAOYSA-N 450.560 3.569 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 26851001 YWZHPRQSLIDCNG-LIONHTAISA-N 479.492 3.569 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)NC1CCN(Cc2ccccc2)CC1 31661938 GQGSWRXSPNVOGK-XMMPIXPASA-N 457.018 3.677 0 40 JHAB CCN1CCN(c2ccccc2NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)CC1 32740690 XPUGJZRWMSANPR-UHFFFAOYSA-N 451.958 3.589 0 40 JHAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc12 33255065 MMDDMQAZUAPGME-UHFFFAOYSA-N 471.926 3.567 0 40 JHAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2 33541829 GZUVABZPFJHSKM-BFUOFWGJSA-N 479.952 3.601 0 40 JHAB CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(C)N=2 33651127 HIRDSVSGGIEGJF-ZDQFFALBSA-N 484.577 3.960 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1 35531688 RKBPYHGWLBWLAA-UHFFFAOYSA-N 485.591 3.669 0 40 JHAB Cn1cc(-c2nn(S(=O)(=O)c3ccc4ccccc4c3)c(-c3cnn(C)c3)c2Cl)cn1 36611567 DUUBRRLZSYWOBA-UHFFFAOYSA-N 452.927 3.728 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)cc1OC 41086218 DUKVDAMVZCBAAY-UHFFFAOYSA-N 484.563 3.808 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1OC 41086298 VXRLGPRVQOVRCG-UHFFFAOYSA-N 484.563 3.808 0 40 JHAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccc(Cl)cc3)[C@H]4C2=O)cc1 43732503 UPBXAQFPCNVUHZ-WUUSQZEJSA-N 452.938 3.508 0 40 JHAB Cc1cc(NC(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)n([C@H]2CCS(=O)(=O)C2)n1 58195675 IBBVAZNWTGPQAK-MEQKGCOVSA-N 472.592 3.547 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)cc1S(=O)(=O)N1CCCCC1 62588271 WYJRDPXREHEHOQ-UHFFFAOYSA-N 487.603 3.617 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222520588 PSLUSZDFTHRFFS-NRFANRHFSA-N 494.057 3.746 0 40 JHAB COc1cccc(N(C)C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 222863158 CKGTZTJQFLKINF-UHFFFAOYSA-N 452.576 3.812 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223038411 URTNBQVXGRSERT-FQEVSTJZSA-N 470.620 3.818 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN(C)C 223250264 WRCDYVDVJMFTPT-PKTZIBPZSA-N 463.607 3.583 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223634081 WXMOHNFKJFVQBI-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2nccs2)c1C 223714214 ZUPGUSFDPXUKNO-WOJBJXKFSA-N 455.609 3.871 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 223954807 MGEFZNLEQDNOJY-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 224069661 AHUHNRXAFKPXKV-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224755491 VDFOWFRTAIMEAF-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COCc1cccc(NC(=O)CCCN(c2ccc(Br)cc2F)S(C)(=O)=O)c1 224894516 PVBYHDWLAXJSMB-UHFFFAOYSA-N 473.364 3.920 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225485811 DQUPXNXOFMSRQN-UHFFFAOYSA-N 487.597 3.928 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1N1C(=O)CCC1=O 225650422 SNUWJGSVNYFOMW-IBGZPJMESA-N 484.574 3.854 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225707501 JOLSDZDIINFBJW-NRFANRHFSA-N 494.057 3.746 0 40 JHAB 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)cc1 226405209 JCELJHDYBMNUSS-UALZOGQESA-N 472.541 3.964 0 40 JHAB C[C@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(Br)cc3Cl)C2=O)C[C@@H](C)O1 227003206 FAJVRIPDMYDFAA-RBZYPMLTSA-N 477.833 3.862 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)n3nc(N)c5c(C(F)(F)F)cc(C)nc53)[C@H]4C2=O)c1 245227404 LICFFSBCOIRQAV-SYSFZUQMSA-N 497.477 3.584 0 40 JHAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)C[C@@H]1Cc1ccccc1 257278673 ODDPKBFDJSHNSA-QHCPKHFHSA-N 478.589 3.872 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2ccccn2)C1 257298851 RNMMZCMESJRYDP-OAQYLSRUSA-N 473.577 3.853 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC(Cc3cnc(-c4ncc[nH]4)cn3)CC2)ccn1 257302032 SBCHPQBRNMDQFW-UHFFFAOYSA-N 468.561 3.956 0 40 JHAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)NC(c1ccccc1)c1ccccc1)C2 257323417 WKAYANGOPXKNGB-VEIFUORISA-N 496.655 3.776 0 40 JHAB CCn1cc(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c(=O)c2cc3c(cc21)OCO3 257360788 HJDYTPQRSBDNJD-FBRPZDKASA-N 475.589 3.785 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260815473 VZROBAMMDNBPKZ-LJQANCHMSA-N 491.629 3.541 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)O2 260892645 BPEGPBRBUNJHBL-RUZDIDTESA-N 499.677 3.813 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 260928771 KTOJMHNLQQJQIH-GOSISDBHSA-N 456.564 3.588 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 261086831 SKBYSMAUSCSJIQ-ICSRJNTNSA-N 491.629 3.541 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O)N1CCCC1 408550492 HHYOTPHJERKVCE-SFQUDFHCSA-N 460.353 3.899 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 408554453 CVADHMIAVKJAOX-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 408578243 KMGGDIXCOOCWFV-HNNXBMFYSA-N 494.375 3.517 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)c1 408584334 OFZQICVKVUDEGJ-UHFFFAOYSA-N 465.959 3.537 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408588337 VPHXPTKVFQUMAI-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408593775 OECQULCZCFYZNZ-UHFFFAOYSA-N 489.981 3.572 0 40 JHAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCc2ccccc2C1 408594802 PINYBVYIPFHKSV-HSZRJFAPSA-N 499.430 3.924 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccc(Cl)c(Cl)c2)cc1 408624156 USBKBDIWBVQSIE-UHFFFAOYSA-N 495.432 3.896 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408639379 FWVXEDUQSXKSOH-KJFBJOSPSA-N 472.541 3.651 0 40 JHAB Cc1ccccc1N1C[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 408664113 NPUPVJATDBMLQR-QCWVNVONSA-N 472.541 3.797 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)c3)C(=O)[C@H]21 408665792 QGXNJXMFAYWKIN-DYJHZFTCSA-N 458.514 3.801 0 40 JHAB COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 408925216 LCWCWNRWMAIURW-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)cc1 409156641 SYAORVPXDYZRET-UHFFFAOYSA-N 497.621 3.763 0 40 JHAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409160953 YQLLIQQWKRRETA-UHFFFAOYSA-N 464.378 3.712 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 409170615 VTOPSNMCKCYGEE-NRFANRHFSA-N 495.605 3.768 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1C 409263363 MIMXDEDDYXXFFO-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 409380805 AQWBZKMZZUHGPS-UHFFFAOYSA-N 494.057 3.619 0 40 JHAB CC(C)N(CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1)C(C)C 585271130 HMVNKWSQQJMGLQ-HHHXNRCGSA-N 474.617 3.966 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3c(C)cccc3C)CCO2)C1=O 643557612 VAQPVCITRRDUPG-LJAQVGFWSA-N 494.632 3.934 0 40 JHAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1OC 1223044 CHPJAMAPRSFRNS-RUZDIDTESA-N 486.528 3.787 0 40 JHAB COc1cc2nc(CC(C)C)n(NC(=O)c3ccccc3Br)c(=O)c2cc1OC 1365077 MHUANDIWOYJXLE-UHFFFAOYSA-N 460.328 3.759 0 40 JHAB COc1cc2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1OC 1373630 KVCMOBNDOITNEM-UHFFFAOYSA-N 489.580 3.634 0 40 JHAB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C(=O)OC)CCC2)C(F)(F)F 2050168 FCZCUFIEEAUKIE-FQEVSTJZSA-N 470.469 3.687 0 40 JHAB CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1C 2057829 OILCEUPBVNAAEA-FQEVSTJZSA-N 489.322 3.770 0 40 JHAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 2412082 XJQRNMYVHWTNQD-ZHRRBRCNSA-N 465.502 3.851 0 40 JHAB O=C(COC(=O)/C=C/c1ccc(Br)o1)COC(=O)/C=C/c1ccc(Br)o1 3245708 NFCHFLZUNSHRHQ-FCXRPNKRSA-N 488.084 3.780 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccc(F)cc1)n2CC 6346383 YIBOWLXHDHIPNI-UHFFFAOYSA-N 478.615 3.634 0 40 JHAB COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl 8590847 KXDJVDYBKKOCNE-UHFFFAOYSA-N 454.383 3.986 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 8676867 UIDPWOAPIWMICJ-OAQYLSRUSA-N 478.578 3.992 0 40 JHAB Cc1nc(-c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2)cs1 8728339 IJITUBOJXZZZSD-LJQANCHMSA-N 457.577 3.828 0 40 JHAB Cc1ccc(NC(=O)NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c(C)c1 8879540 ADNQKOBADHQEJB-UHFFFAOYSA-N 484.556 3.728 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1 8987048 GELUQBUOPXXMHK-OAQYLSRUSA-N 483.615 3.512 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1 9242693 XRPZMPYIHFFNBB-UHFFFAOYSA-N 480.366 3.558 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9253258 SHRLAUZKLXOUQY-MRXNPFEDSA-N 454.527 3.810 0 40 JHAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 9412380 BRFWMNXSSDMNOZ-GFCCVEGCSA-N 451.470 3.970 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl 9644050 KCCOKUGHIKOZJJ-UHFFFAOYSA-N 465.120 3.949 0 40 JHAB CCOc1ccc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2cccc(Cl)c2)cc1 9647004 IXDOIYWIPNMEDA-UHFFFAOYSA-N 454.947 3.628 0 40 JHAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nnc2N2CCOCC2)cc1 9788795 NPFHOJJAKQQKQF-QFIPXVFZSA-N 495.649 3.985 0 40 JHAB CSCc1nc2ccccc2n1CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9931253 NJZVNKCADVSXKD-UHFFFAOYSA-N 466.563 3.505 0 40 JHAB NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3 11019398 AWEXHFZEBRJFMC-UHFFFAOYSA-N 482.509 3.632 0 40 JHAB COc1ccc(N(CCOc2ccccc2F)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 11689695 ROQQDMIRKIRPMQ-UHFFFAOYSA-N 459.495 3.880 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nncn2-c2ccccc2OC)c1 12517561 QOPNJWUEHRZXSN-GOSISDBHSA-N 454.552 3.749 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc(C)c1C 12520032 PTBOTKGLEMQOSL-UHFFFAOYSA-N 459.037 3.935 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)C1 12534252 YJZRSPWJJJDGCC-OYRHEFFESA-N 471.605 3.559 0 40 JHAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccccc21 12555513 YBAJWRGLACYGFY-UHFFFAOYSA-N 485.915 3.997 0 40 JHAB O=C(NCc1ccccc1)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 12605126 NVFGYBCIPCMTDM-UHFFFAOYSA-N 483.615 3.718 0 40 JHAB C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1Cl 12744156 JMQLFGXNVXIRSG-GFCCVEGCSA-N 450.866 3.784 0 40 JHAB C[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1ccccc1 12780189 HBCLLYAHZALXLA-MRXNPFEDSA-N 456.486 3.612 0 40 JHAB NC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1 12785856 VZQAJJTWWHXMKS-SFHVURJKSA-N 450.951 3.717 0 40 JHAB CCOc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 12793812 ZELSNFASELEHHG-UHFFFAOYSA-N 456.608 3.633 0 40 JHAB CC(C)N(C(=O)Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)c1ccccc1 13037146 LWVMJERCDGGIDZ-UHFFFAOYSA-N 489.601 3.798 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13506733 JKKZGQQCVZNYRB-HSZRJFAPSA-N 481.574 3.913 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1 13568119 BMHQLPMYHIRDQL-GJZGRUSLSA-N 467.551 3.637 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1=NN(c2ccccc2)C(=O)CC1 13592785 SWHMOIUHMZCLKV-UHFFFAOYSA-N 474.970 3.636 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1 13674816 BXPRXQYCFFDJBZ-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccccc2)c(C)c1 13778987 YGONRLGRJSZDIZ-ZFFYZDHPSA-N 464.525 3.821 0 40 JHAB COc1ccccc1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 14135531 AEQMBHOLOYRVON-UHFFFAOYSA-N 450.988 3.988 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 14244545 SZZHPQNFBVRMOI-VWLOTQADSA-N 481.618 3.607 0 40 JHAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCC(=O)NCc1ccccc1 15932074 KECNZOLXSWASQP-YVLHZVERSA-N 490.379 3.682 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccccc4n3)[C@H](c3ccc(C)cc3)C2)cc1 16048072 JKGQAUGONBEGAP-QFIPXVFZSA-N 485.569 3.877 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 16606928 HAXIPYLHLIGYLM-PNYBKKJKSA-N 474.582 3.861 0 40 JHAB Cc1cc(NC(=O)[C@@H](OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)no1 16815413 VDSMGUSULCKYRL-QFIPXVFZSA-N 465.481 3.898 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccccc1F 17177844 KARJXXIRUMJJBL-UHFFFAOYSA-N 452.554 3.830 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 18244839 MQOVICVDVFNPAU-PDIWNELESA-N 476.529 3.723 0 40 JHAB COc1ccccc1[C@H](c1nnnn1Cc1ccco1)N1CCN(c2cccc(C)c2C)CC1 19235626 GYLBLOWIYVUZCT-RUZDIDTESA-N 458.566 3.851 0 40 JHAB CCCCn1nnnc1CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CC[C@@H](C)C3 19297480 CPXVZOQAJBYXIY-CABCVRRESA-N 474.656 3.841 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCCOC(C)C)c2ccccc23)c1 20355994 CZTWHNVTUSLZHA-UHFFFAOYSA-N 453.568 3.954 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccccc4C)C3)s2)cc(OC)c1OC 20418717 APIHJRQLXQDHAJ-OAHLLOKOSA-N 468.535 3.645 0 40 JHAB CCNC(=O)COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1OC 21360256 MGESTRCHAJAEQA-RUZDIDTESA-N 461.518 3.990 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5ccccn5)CC4)[nH]c(=O)c23)C1 21882616 GVDLEIMBRJXZRM-QGZVFWFLSA-N 479.650 3.812 0 40 JHAB CCOC(=O)c1ccc(-n2ccc3c(nnc4c(-c5ccc(OC)cc5)c(C)nn43)c2=O)cc1 22610746 VLOHYPVWSUXTSA-UHFFFAOYSA-N 455.474 3.589 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3nc4c(s3)CCC4)cc2)cc1 23040852 URPGYEBUDMYXIQ-UHFFFAOYSA-N 455.561 3.565 0 40 JHAB CC(=O)c1ccc(N2CCN(c3nc(CN4CCOCC4)nc4sc(C)c(C)c34)CC2)c(F)c1 23968754 YSGLGZLHPGZYFO-UHFFFAOYSA-N 483.613 3.809 0 40 JHAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 26116202 XZRQUMVOTZDOFW-UHFFFAOYSA-N 462.593 3.930 0 40 JHAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(OC)cc1 27016242 WYOBBVPGMGTCSZ-QFIPXVFZSA-N 495.557 3.639 0 40 JHAB CC[C@@H](Oc1ccccc1F)C(=O)N(Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1 28231702 YPXXQTLHWHDROJ-AUUYWEPGSA-N 457.926 3.992 0 40 JHAB COC(=O)CNC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1Cc1cc(OC)c(OC)cc1-2 32090740 LBPDATLUBFOMOQ-UHFFFAOYSA-N 476.316 3.670 0 40 JHAB COC(=O)C1CCN(C(=O)[C@@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 32819043 DTGQYGVEPFMPQC-CQSZACIVSA-N 471.604 3.685 0 40 JHAB CCN(C(=O)[C@@H](C)OC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)c1ccccc1 32910744 ZPVHGBXWBYWREC-OXQOHEQNSA-N 466.987 3.628 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)ccc1=O)N1CCN(c2ccc(F)cc2)CC1 33293225 PTUOTLICPVOABH-UHFFFAOYSA-N 493.926 3.707 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1 33623868 RUOBYFQXJSJTDY-UHFFFAOYSA-N 456.923 3.536 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O)N1CCc2ccccc2C1 34720000 SSPXKMJGFQLKSW-UWVJOHFNSA-N 456.907 3.690 0 40 JHAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cc(Cl)cc(Cl)c4)n3)c(C)n2)CC1 36235738 VNALZMBFUSIKPN-UHFFFAOYSA-N 460.369 3.728 0 40 JHAB O=C(C1CC1)N1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccccc2)CC1 44974487 QYZCAUCWYFFJPB-UHFFFAOYSA-N 471.966 3.886 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)NCCCN2CCCCCC2=O)[C@@H]1c1ccccc1OC 45819073 CXQITALUYCHKRJ-BWKNWUBXSA-N 457.615 3.684 0 40 JHAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 49551571 NHWJZUPXYMTGQI-CYBMUJFWSA-N 459.289 3.606 0 40 JHAB O=C(Cn1c(SC(F)F)nc2ccccc21)NC[C@H](c1cccc(F)c1)N1CCOCC1 60131264 XLSQTVNESHEVOI-LJQANCHMSA-N 464.513 3.680 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)s2)C1=O 62626117 FVYJEZBQTUAYKD-FQEVSTJZSA-N 493.998 3.719 0 40 JHAB COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)Nc2ccc(Br)cc2F)cc1 65567103 YGRNJOXTVILQPR-FQEVSTJZSA-N 465.367 3.707 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 89553020 ACVOSOCMXAYGGM-LJQANCHMSA-N 491.057 3.664 0 40 JHAB CC(=O)c1ccc(N2C(=O)C[C@H](N3CCc4[nH]c5c(Br)cccc5c4C3)C2=O)cc1 101506942 AVMFSLQHRDDJGT-FQEVSTJZSA-N 466.335 3.823 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](c3nccn3C)C(F)(F)F)cc2)C1 103925972 WXSLKLQUTFTBKG-CKEIUWERSA-N 459.490 3.547 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)C1=O 205694409 SYKOYFAIGDXMHB-CIAFOILYSA-N 498.557 3.929 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222864145 GTUURKYFTMTBQO-GOSISDBHSA-N 459.546 3.752 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 223126684 WMFCXTLSVCYXRR-ROUUACIJSA-N 467.541 3.534 0 40 JHAB CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)s1 223187360 QNXCORKXIVDJMW-UHFFFAOYSA-N 497.436 3.862 0 40 JHAB COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC2CCCC2)c1 224037482 ADVPTNFWHYWORO-IBGZPJMESA-N 491.588 3.548 0 40 JHAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 224197650 GPEMZUURLOWSTO-UHFFFAOYSA-N 489.396 3.870 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCCC1 224685770 RJKQCOIDKMDZTL-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCc1ccccc1Cl 225144690 CJLPWFKAJOZTFK-UHFFFAOYSA-N 465.015 3.815 0 40 JHAB O=C(c1cccc(-n2cnnc2)c1)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 257261876 LJDJJAILYZQUKM-SFHVURJKSA-N 462.941 3.895 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)c1 257263860 LRTLOBTXUHGVLV-HXUWFJFHSA-N 457.534 3.813 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)C[C@@H]2c2ccccc2OC)c1 257303475 SHKOWFFSDZFSQF-HSZRJFAPSA-N 460.534 3.888 0 40 JHAB CCCn1cc(Cl)c(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)n1 257322060 WELHRKGYGLBEFK-OAQYLSRUSA-N 453.370 3.777 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260938818 ZFWSQEQEBOHSKR-OAQYLSRUSA-N 487.666 3.513 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 408543534 FBBUULLJBITYQD-UHFFFAOYSA-N 479.558 3.521 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1 409165883 BHRQQYPGGKCTSG-UNOMPAQXSA-N 454.504 3.612 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H]1CC(=O)N=C2N=CNN21 409378020 LSKWUDPGGPRHLR-INIZCTEOSA-N 490.745 3.604 0 40 JHAB Cc1c(CCC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)cnn1C 643561502 PMAGRTFZMPNZIH-HHHXNRCGSA-N 466.626 3.534 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 2644370 BZFQYQGGSCWSKB-RUZDIDTESA-N 477.542 3.998 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 2648305 JNAQNHQOYPDRJA-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)cc1 2691689 XOODIKNHHGXOFS-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB CCCCCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 4119344 OZBPGJQOEPDUKS-QFIPXVFZSA-N 476.529 3.851 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 6101370 PUQWYJCKRWPVAL-OAQYLSRUSA-N 466.588 3.778 0 40 JHAB Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6245246 LEPRGWFCXHVPLE-UHFFFAOYSA-N 466.607 3.758 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC3CCCCC3)c3ccncc3)n2)o1 6281339 QYALBTHSARZDAK-VWLOTQADSA-N 499.575 3.860 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(O)nc2c1 8667224 WGOAQGVJMQNDDM-UHFFFAOYSA-N 484.516 3.808 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8724254 NRVDKDMDQAIHIQ-JOCHJYFZSA-N 473.614 3.529 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1[C@@H]1CCS(=O)(=O)C1 8915855 PFVKSINWSIDHGT-XIKOKIGWSA-N 464.326 3.832 0 40 JHAB CCOC(=O)[C@H](NC(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1ccc(OC)cc1 8997718 HQNMJSIVJUYLOI-GOSISDBHSA-N 490.306 3.607 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)cc1 9190994 SBZJGWUGZVVGKE-UHFFFAOYSA-N 467.547 3.880 0 40 JHAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242267 DKQVQYDULRDCQT-UHFFFAOYSA-N 486.509 3.920 0 40 JHAB CCCCn1c(CCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CCC 9285067 QGIHGDYBJUCSMH-UHFFFAOYSA-N 465.476 3.687 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cccs3)scc12 9381716 WMZWFVILHKKKSG-UHFFFAOYSA-N 455.517 3.946 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2NC1=O 9386515 MKTOUYQGWKYRFJ-QGZVFWFLSA-N 471.579 3.542 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccccc1F 9442338 IYYDMGWKWFOPMN-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB CC[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)n1nnc(-c2ccc(Cl)cc2)n1 9449818 UIRLBNHEKDRRMB-LJQANCHMSA-N 496.955 3.551 0 40 JHAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc3ccccc3c2=O)c1 9506952 YOMKNFBYKZMCSH-UHFFFAOYSA-N 471.542 3.903 0 40 JHAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9512778 GBXSWLZBUYFRTB-LBPRGKRZSA-N 475.496 3.798 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 9561715 JKFZFAJOEOXIFE-UHFFFAOYSA-N 474.627 3.760 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)nc2ccccc21 9562634 YOGIZFPMUHRJKV-NRFANRHFSA-N 461.562 3.866 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCCCC(=O)c2ccc(F)cc2)ccc1OC 9588816 YWOKBAQSXFIDNM-UHFFFAOYSA-N 451.516 3.685 0 40 JHAB C[C@@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)n1-c1ccc(F)cc1)N(C)C 9713700 AATHJKFTDAPNQH-HOTGVXAUSA-N 482.585 3.885 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccccc3I)sc2c1 9720348 IPJMLRFKYHQAFQ-UHFFFAOYSA-N 496.355 3.986 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2-n2cccc2)cc1 9738540 RGNNBYTUJJZRFM-UHFFFAOYSA-N 477.546 3.974 0 40 JHAB COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCC[C@@H]1C 9820701 BUWAFCRCXDGUIR-KRWDZBQOSA-N 455.580 3.712 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1)NCc1ccc(F)cc1 9984797 XQMLZWZEPRXMMB-UHFFFAOYSA-N 479.537 3.721 0 40 JHAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 10022103 AVKUSXCLAKOETE-UHFFFAOYSA-N 488.496 3.637 0 40 JHAB CCc1cc(=O)oc2cc(OCC(=O)Nc3cc4c(cc3Br)OCCO4)ccc12 10199063 FLBUNJMTYHJIDH-UHFFFAOYSA-N 460.280 3.907 0 40 JHAB CCCNC(=O)[C@H](C)NC(=O)c1sc2nc(CSc3cc(C)ccc3C)[nH]c(=O)c2c1C 11241160 ICTRYZWGXVBVSJ-HNNXBMFYSA-N 472.636 3.847 0 40 JHAB CCCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 12424638 HKATZPOFFXFBSL-OAHLLOKOSA-N 461.634 3.876 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCc3ccccc3C1)n2CC 12629403 GHIRJXFCSPMNPQ-UHFFFAOYSA-N 468.623 3.604 0 40 JHAB O=C(c1sc2ccccc2c1Cl)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12645426 WULOTIUTPISARC-UHFFFAOYSA-N 456.907 3.760 0 40 JHAB C[C@H](CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)NC(=O)c1ccccc1 12762158 XZKRRXQHBCZIOG-CYBMUJFWSA-N 455.864 3.964 0 40 JHAB NC(=O)[C@H]1Cc2ccccc2CN1Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1 12785860 VZQAJJTWWHXMKS-GOSISDBHSA-N 450.951 3.717 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 12792458 AGGPFZFEURMDDX-XVNBXDOJSA-N 471.362 3.675 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12794807 RVGLIVDUDBITOE-UHFFFAOYSA-N 455.820 3.754 0 40 JHAB COc1cccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)/C=C/c2ccccc2)c1 12824368 JYFZIULPPJEXFT-FOCLMDBBSA-N 466.559 3.827 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCCC[C@H]3C)nnc12 13085755 HAICYTWTENBBMR-QRVBRYPASA-N 482.654 3.967 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21 13131057 RRYRGRWMQTUXNM-UHFFFAOYSA-N 465.594 3.757 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)[nH]1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13394821 VDIMDAHQCHVMHV-QGZVFWFLSA-N 455.927 3.511 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3OC)CC2)cc1 13505320 NOBDRILTTLQISQ-DEOSSOPVSA-N 476.606 3.712 0 40 JHAB COc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(NCc2cccnc2)o1 13688384 IACVVLKAZABNTF-UHFFFAOYSA-N 479.514 3.961 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1 13726205 NCPKRPQZGUGTBT-ZRIOWSNCSA-N 490.563 3.685 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14110620 NRHVJEZDAKCRPA-UHFFFAOYSA-N 485.993 3.939 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccccc1 14114853 VSFZKPWZVXLPAO-RUZDIDTESA-N 461.606 3.669 0 40 JHAB C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 14369756 FUXZQOJSQOLISA-KRWDZBQOSA-N 470.522 3.670 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 19937878 XQVZLIFCPLAUOF-GOSISDBHSA-N 484.574 3.785 0 40 JHAB CCN(C(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)Nc2cc(C)on2)c1)C1CCCCC1 20025033 AMIOOKBZIMUQNJ-MRXNPFEDSA-N 463.556 3.510 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cccc(Cl)c2C)cc1 20236455 JPBCLTKTCKIBJQ-UHFFFAOYSA-N 471.966 3.890 0 40 JHAB O=C(CNC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 21221870 OWCJQSVFJUKTTO-UHFFFAOYSA-N 461.902 3.648 0 40 JHAB C[C@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 22067174 KOELERLPRQKGLG-UMTXDNHDSA-N 474.465 3.610 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)[C@@H](C)NC(=O)C(C)(C)C 22525141 NJNTZSAOOINOFW-CYBMUJFWSA-N 464.540 3.526 0 40 JHAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929282 KJCWCOIHYAIIQZ-VWLOTQADSA-N 460.532 3.907 0 40 JHAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)CC2)c(F)c1 23955547 IDMQDSHCKHBNET-HHHXNRCGSA-N 474.536 3.728 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24607042 ARGDYJAIKOVRFJ-MRXNPFEDSA-N 459.058 3.852 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)CC2)c1 24612394 LREZKHYAQASMDX-UHFFFAOYSA-N 471.623 3.704 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N1CCC[C@H]1c1nnc2ccccn12 29078618 RZQWJOQMUVTDMI-HOCLYGCPSA-N 461.469 3.915 0 40 JHAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1nnc(C2CCCCC2)s1 29089855 GZZVMAVILQBZCX-NSHDSACASA-N 462.519 3.910 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)c1ccc2c(c1)OCCO2 30852435 GNQDYPOFKFXIEB-SANMLTNESA-N 480.586 3.828 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc(Br)c1O 32622614 QUFMOOBZPAJXDU-LJQANCHMSA-N 487.350 3.767 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 34897070 IZKQHMRUPBTICQ-UHFFFAOYSA-N 491.548 3.743 0 40 JHAB COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)NC2CCCCC2)cc(OC)c1OC 35883339 UCELZEBVLHNMIP-PSUQPPDWSA-N 460.615 3.829 0 40 JHAB biogenic 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O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 89866666 LTPBBPYMRICVBU-UHFFFAOYSA-N 452.514 3.984 0 40 JHAB COc1ccc(-c2cc(N3CCN(C(=O)Cc4ccccc4Br)CC3)[nH]n2)cc1 98212510 BLGRIILGDZGNLK-UHFFFAOYSA-N 455.356 3.739 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Br)cc4)no3)C2=O)cc1C 101086218 FSZGESCCVBWUMR-MSOLQXFVSA-N 481.310 3.609 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)ccc2Cl)cc1 102135214 FFQWVHCKISKFLD-SNLNFDIBSA-N 472.950 3.851 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 138779742 WSJVNYHOTVQTHB-UHFFFAOYSA-N 451.401 3.564 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 222706951 LKKIXCHJONTJMX-UHFFFAOYSA-N 496.585 3.541 0 40 JHAB Cc1ccccc1CSCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 222789305 CCWGXFRJWWESMP-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB CC(C)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1 223334895 RSXUPGCZEHUFNW-UHFFFAOYSA-N 461.034 3.976 0 40 JHAB 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460.538 3.555 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 642310 AHXMVAZRHKDUIX-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 927234 NGXHFTSKSDZZDQ-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB Cn1c(SCC(=O)Nc2cccc(NC(=O)c3cccc(F)c3)c2)nnc1-c1ccncc1 1338835 XHXURBSHUFDTRO-UHFFFAOYSA-N 462.510 3.999 0 40 JHAB Cc1oc2cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 1749959 DVEGGVCIIJGHFQ-FQEVSTJZSA-N 495.528 3.924 0 40 JHAB CCC[C@H]1Cc2c(sc3nc(SCCN4C(=O)c5ccccc5C4=O)nc(N)c23)CO1 2223816 OBOSIWNHBKKORF-LBPRGKRZSA-N 454.577 3.903 0 40 JHAB COc1cc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc(OC)c1 2690387 YYRPDRJMTOLFGZ-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C(F)(F)F)c1 2724041 ZLKCTEZYEBRCST-UHFFFAOYSA-N 470.498 3.933 0 40 JHAB Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1S(=O)(=O)Nc1cccc(Cl)c1 3244133 VWKSTHSLDDVKPZ-UHFFFAOYSA-N 462.911 3.515 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc2ccccc2c1 3386885 AMWKUWYMBMKFGC-SGQUHAKNSA-N 472.950 3.797 0 40 JHAB COc1ccc(-n2nc3c(c2NC(=O)CCCN2C(=O)c4ccccc4C2=O)CSC3)cc1 8909770 ZYSCNJJPORLDGT-UHFFFAOYSA-N 462.531 3.643 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918799 PXYBGRSSAUOFEJ-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C 8968166 FVBFXLXCMXERMV-IBGZPJMESA-N 453.582 3.998 0 40 JHAB CSCC[C@H](C(=O)N1CCc2cc3c(cc2[C@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O 9130523 VWXCMGOJTFJTKZ-IIBYNOLFSA-N 480.586 3.712 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccccc1C 9187185 GPKNPYHPXWLJGQ-UCQKPKSFSA-N 471.538 3.791 0 40 JHAB CCn1c(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)nc2ccccc21 9218305 NZRSCHDRNVIOCB-UHFFFAOYSA-N 464.547 3.796 0 40 JHAB CCCN(CCC)C(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(OC)c(Br)c1 9238848 FTLWZVVYWATQMX-IAGOWNOFSA-N 468.421 3.765 0 40 JHAB CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)n1 9368039 CAXPIPCYSMCRCW-UHFFFAOYSA-N 467.613 3.875 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl 9442850 BRBAVQHIHYVFGI-BZNIZROVSA-N 456.301 3.852 0 40 JHAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1)c1ccccc1 9575425 PMLVFPPBHHOILL-MOPGFXCFSA-N 475.574 3.798 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2cccc(F)c2c1C 9645742 PTAXWGQFEGHLRE-UHFFFAOYSA-N 464.540 3.631 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCC1 9665134 KYTYHOKTISRTRG-UHFFFAOYSA-N 486.377 3.667 0 40 JHAB COc1cccc(-n2c(-c3ccccc3)cnc2SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1 9670055 HNANWZWUEYDGNK-NRFANRHFSA-N 497.642 3.818 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3CCCO3)ccc2N2CCCCC2)cc1 9715871 MFPQUENWQGGQEX-OAQYLSRUSA-N 459.568 3.604 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CN1C(=O)c2ccccc2C1=O 9960679 UUNHHKFJJHHVED-UHFFFAOYSA-N 486.274 3.711 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)c1C 9986124 WEZJIFXAMHYFMR-UHFFFAOYSA-N 493.516 3.865 0 40 JHAB O=C(c1cccc(OCc2cn3ccccc3n2)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11452133 YCXSIIDOGMMQNM-UHFFFAOYSA-N 496.614 3.558 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)c1ccccc1 12401945 YRGSEZUFBHNYPS-QGZVFWFLSA-N 469.538 3.721 0 40 JHAB Cc1cc(C)cc(-n2ccnc2SCC(=O)NCc2ccccc2CN2CCOCC2)c1 12547663 BDJGHDAOYJGDOZ-UHFFFAOYSA-N 450.608 3.730 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)/C=C/c2ccccc2)CC1 12608477 CVJMDDAZMAHLLQ-NTCAYCPXSA-N 470.639 3.511 0 40 JHAB COc1cc(C(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)ccc1OCc1ccccc1 12622881 HDIBIFGJWCTDGQ-QFIPXVFZSA-N 450.535 3.979 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12677639 BAIDEGBUPLKJQB-UHFFFAOYSA-N 481.908 3.728 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 12687219 LOEKUHAMXAXXJP-UHFFFAOYSA-N 495.523 3.637 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Br)cc1 12814496 VTEOYGQIPUPWHE-UHFFFAOYSA-N 483.384 3.909 0 40 JHAB COc1cccc(CNC(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 12872013 MLALFXGUUXCDMS-UHFFFAOYSA-N 484.906 3.833 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3c(Cl)cccc3Cl)CC2)cc1 12892466 XKHIKNAPIDOWCU-CMDGGOBGSA-N 482.389 3.531 0 40 JHAB Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1C[C@@H]1CCCO1 12911630 FNLRKWYLOLIACO-NRFANRHFSA-N 467.566 3.546 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)[C@@H]1c1ccc(OC)cc1 12941945 MGNWXLMQNMLNTK-AVRDEDQJSA-N 477.558 3.534 0 40 JHAB COC(=O)c1c(NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)sc2c1CCCCC2 13074469 NIWJWQJGUZXRBE-UHFFFAOYSA-N 499.994 3.656 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498775 RUXDARKBHZYPAH-QFIPXVFZSA-N 482.610 3.631 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506745 HLGWHNZSJUWHMX-HSZRJFAPSA-N 465.575 3.900 0 40 JHAB COc1cccc(-n2cnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 14066546 CPZQJVVJAMGTLC-IBGZPJMESA-N 452.536 3.503 0 40 JHAB COc1ccc(NC(=O)COc2ccc3cc(Br)ccc3c2)cc1S(=O)(=O)N(C)C 14200743 QYUDVSSWVMMXOQ-UHFFFAOYSA-N 493.379 3.879 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 14245500 JGYHWYNABJOBSC-UHFFFAOYSA-N 475.929 3.957 0 40 JHAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cccc(Br)c1 15545955 RLKAYYRCFVOFRB-HXUWFJFHSA-N 458.356 3.668 0 40 JHAB CCc1ccc(NC(=O)[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1 15987266 NULNEJKGPRBWTH-XMMPIXPASA-N 485.650 3.738 0 40 JHAB COc1ccc(CCNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc1OC 16958402 PFIKUISSICLTCV-KGENOOAVSA-N 474.513 3.562 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2 17306707 CFLZQBPFVKFBNC-UHFFFAOYSA-N 481.599 3.847 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1Cl 20005984 JQVJLHUOGZFELF-JOCHJYFZSA-N 472.994 3.863 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1C 20009284 QEGMQZPZDHOJHX-JOCHJYFZSA-N 456.539 3.979 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(SC)cc3)CC2)cc1OC 20017900 INCOLYMAMZAPKR-INIZCTEOSA-N 478.636 3.704 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1Cl 20043440 GYHLPEZIAODMQX-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2ccccc2OC)cc1 20109120 UNIRDVZGNLBGGC-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1F 20459470 MIOQFJSZWKBYGK-UHFFFAOYSA-N 453.845 3.749 0 40 JHAB CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC 21148619 ICVZLCWDPSVOAT-XMMPIXPASA-N 451.523 3.816 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(COc3ccccc3)n2CCC(C)C)NC(=O)N[C@H]1CC 21367355 JWFVHBUGXOHWBH-SFHVURJKSA-N 487.626 3.904 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)[C@@H]1c1ccc(OC)cc1 21502364 ISFVOJAUUVLPKZ-NVQXNPDNSA-N 477.561 3.565 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cccnc3Nc3ccccc3OC)ccc21 21981036 CRGIUOBNHYLDGC-UHFFFAOYSA-N 495.557 3.586 0 40 JHAB COCCCn1c(-c2csc(-c3ccccc3)n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 22813219 DUDFKDFDXSFGQT-UHFFFAOYSA-N 473.558 3.762 0 40 JHAB CCc1nc(COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cs1 22847066 VOZMLZITDKNEHW-UHFFFAOYSA-N 460.533 3.635 0 40 JHAB CN1CCN(c2ccc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1 23228125 NOCYWZRSGRKAGR-AHRSHGDUSA-N 450.627 3.584 0 40 JHAB Cc1ccc(C)c(-n2ccnc2SCC(=O)NCc2ccccc2CN2CCOCC2)c1 23907817 IAQRWKLKZRXMSU-UHFFFAOYSA-N 450.608 3.730 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 30869310 WRMSTWATNIOJDC-UHFFFAOYSA-N 493.988 3.786 0 40 JHAB NC(=O)c1c(NC(=S)NC(=O)c2cccc(I)c2)sc2c1CCCCC2 32125087 UBTZGSOLQUSNCS-UHFFFAOYSA-N 499.399 3.847 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 32737938 JOMARLXXUZYIOE-LJAQVGFWSA-N 491.551 3.549 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3csc4ccccc34)CC2)c1 32757077 JNBZVKOCTQJKHF-UHFFFAOYSA-N 478.039 3.763 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](COc2ccccc2F)c2ccccc2)C1=O 32936657 FCZHTEUXKQLLOI-AJTFRIOCSA-N 475.520 3.919 0 40 JHAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cccc(Br)c3)nc2c1 32957378 KNSMCLPGMCVPOG-UHFFFAOYSA-N 470.370 3.571 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 32967180 GVIIPNIWXPZWBN-SDNWHVSQSA-N 493.560 3.687 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1ccc(Cl)nc1 32981930 SPYXRNCSEYJWNR-UHFFFAOYSA-N 463.865 3.713 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1C 33628994 ZHZYNYKCBVYIGT-UHFFFAOYSA-N 461.950 3.619 0 40 JHAB CCc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 33939851 OTIUDBMHFPOUGK-SJNNHYBDSA-N 499.611 3.992 0 40 JHAB O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1cccc(C(F)(F)F)c1 49009149 MAIUTSNYCQDPKX-UHFFFAOYSA-N 463.416 3.839 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccccc1 59246174 UHIVIMBDHOANIL-OWFGXHLJSA-N 456.523 3.529 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205174 LSKYTUBPECBXJW-QFIPXVFZSA-N 489.403 3.987 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCCc4ccccc43)c2=O)c1 67207175 MNYTZMNMWAOCGC-UHFFFAOYSA-N 475.570 3.651 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1OC 67218150 JKZMNOHLGANNHQ-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB Cc1ccc(N2CCN(c3ncc(C(=O)NCc4ccc(F)c(Cl)c4)c(N)n3)CC2)c(C)c1 67336470 CNRGWNQVUTXKCH-UHFFFAOYSA-N 468.964 3.725 0 40 JHAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 67896374 QJMGYHDGLRJUII-ILBGXUMGSA-N 461.518 3.800 0 40 JHAB biogenic,in-vitro O=C(Nc1sccc1C(=O)NCc1ccc(Cn2cncn2)cc1)c1ccc(Cl)cc1O 78796692 LNXFLDZHOYEYQT-UHFFFAOYSA-N 467.938 3.929 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 89637056 RVMNFOHTWVJFGP-UHFFFAOYSA-N 465.575 3.732 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)C3C[C@H]4CCC[C@H](C3)C4=O)n2)c(OC)c1 102829894 MQOVIBQXSDPKDX-ZIAGYGMSSA-N 458.536 3.704 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccc2c(c1)OCO2 103828834 KEAHGBYHGMWFDJ-JOCHJYFZSA-N 483.546 3.633 0 40 JHAB COC(=O)[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 123287255 PVOZZAQMWMLSIJ-DJKHIOIFSA-N 464.599 3.653 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3sncc3c2)CC1 222593124 ZHSNRNMEOZHYCF-UHFFFAOYSA-N 465.984 3.998 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1Cl 222960300 JZPKBTKKHBVBNS-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C 223531357 SEODVCBQOFYVLB-GOSISDBHSA-N 476.595 3.554 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccccc2C)cc1 223541997 XFXSRHIUHVJNQL-UHFFFAOYSA-N 452.576 3.832 0 40 JHAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC2CCCC2)c1 223805912 GPEDXGWKLFRSCL-FQEVSTJZSA-N 475.589 3.847 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 224113659 DSIAUFTXYGHVGA-GOSISDBHSA-N 450.988 3.553 0 40 JHAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224263760 SNXPYJGQQHLNKA-QFIPXVFZSA-N 462.612 3.587 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(Cl)cc1 224627396 ZUPCEQWFHDKFRK-UHFFFAOYSA-N 464.031 3.798 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1OC 224687492 QGMSPBUBMUSVIC-UHFFFAOYSA-N 456.564 3.720 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3c(F)cccc3F)S(C)(=O)=O)cc2)cc1 224888745 PHSKWUOSXQHVLG-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2CN2CCCC2=O)c1 225645960 FGNSEPNYLUSTPX-JLPGSUDCSA-N 457.530 3.798 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc21 225690672 PZSPKLHIVUPEBS-UHFFFAOYSA-N 452.001 3.556 0 40 JHAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCCCc2ccccc2)n1 225965066 WELKPVYWDSMARU-LJQANCHMSA-N 454.644 3.611 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC3CCCC3)[C@H]4C2=O)c1 245227240 HRVPYYPZJFBQSJ-WRTSOKPASA-N 480.605 3.607 0 40 JHAB COc1ccc(C(=O)N2CCN(C(C)=O)[C@H](c3ccccc3OC)C2)cc1NCc1cccnc1 257203409 APXOMKIKWDHBDM-DEOSSOPVSA-N 474.561 3.757 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)cc1OCc1ccccn1 257298336 RLGCHVCISMBLSZ-HXUWFJFHSA-N 472.545 3.648 0 40 JHAB O=C(C[C@H]1CN(C(=O)COc2ccc(F)cc2)CC[C@@H]1Oc1ccccc1)N1CCCCC1 257307561 SZFSYRKYVMETDU-RDPSFJRHSA-N 454.542 3.903 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261044554 ZCPFGLXHIPOKEC-QPPBQGQZSA-N 487.666 3.646 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1 408574988 DUYNCAFMLOCFGH-NRFANRHFSA-N 487.556 3.690 0 40 JHAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 408619431 HVBLWCOWTPZVOS-OAHLLOKOSA-N 459.395 3.644 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCC2 408629612 FCTNLWFWVOQIGR-GFCCVEGCSA-N 456.545 3.713 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 408652287 CCSOOSPFRHNASH-OAHLLOKOSA-N 475.339 3.691 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C)c4C)c3)C(=O)[C@H]12 408658251 IKDKXYROQKIWRP-CIDQWEOVSA-N 458.514 3.801 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408736081 DHHQUCNXYGIKEH-QFXXMJIKSA-N 479.602 3.581 0 40 JHAB CC(C)c1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1 585280253 LAMFGFHDDHVXLF-MHZLTWQESA-N 483.584 3.867 0 40 JHAB CC1(C)COCCC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O 1534604489 OYKQHBGRSWRFGO-FIXSFTCYSA-N 477.690 3.793 0 40 JHAB COc1ccc(OC)c(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1 1380596 QBJIDZRRVDSMFT-UHFFFAOYSA-N 463.460 3.743 0 40 JHAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12 2716633 SVIIXYQXFXINLA-HUUCEWRRSA-N 475.592 3.745 0 40 JHAB C[C@@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(CCc3ccccc3)c(=O)c2S1 6530141 FNZBTBKCXVVTLH-OAHLLOKOSA-N 481.599 3.982 0 40 JHAB aggregator COC1=CC(=O)O[C@H]1[C@@]1(c2ccccc2)OC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccccc1 8384493 FDRFCIYVAZMJPB-HDYLNDSGSA-N 477.538 3.758 0 40 JHAB COc1ccc(C(=O)NCCCN2CCCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 8720251 OKERRMJBQODCNY-UHFFFAOYSA-N 459.612 3.800 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)n1 8725957 OIPKYNJPQMACFZ-UHFFFAOYSA-N 473.610 3.975 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 8752363 ORXAZPIEPWEILB-NDEPHWFRSA-N 485.540 3.521 0 40 JHAB CCCN(CC1CC1)C(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 8824839 VJLURCHWBYUEAZ-UHFFFAOYSA-N 472.513 3.657 0 40 JHAB CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(OC)cc1)S2 9239182 VYTSOYDHUKCZFA-OALUTQOASA-N 459.959 3.909 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)cc1 9382513 FDMWBWWQSIYSNZ-SFHVURJKSA-N 463.563 3.812 0 40 JHAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9441082 BVOXCCPAKRFNLB-UHFFFAOYSA-N 470.469 3.748 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 9470951 MQFFWTZTXILRGW-ILBGXUMGSA-N 451.567 3.860 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(Cc3ccccc3)CC2)Cc2ccco2)cc1 9487036 XCBHFOCZTBWNCP-UHFFFAOYSA-N 481.618 3.560 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1 9569478 GIRJSZRNDXACHE-UHFFFAOYSA-N 458.561 3.638 0 40 JHAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 9583083 RIDMPBSVZFUCKW-UHFFFAOYSA-N 486.937 3.789 0 40 JHAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)ccc2N1 9728795 YJJKRJJXFPMXJZ-GOSISDBHSA-N 452.511 3.733 0 40 JHAB COc1ccc(C2=NN(C(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)[C@@H](c3ccco3)C2)cc1 9781378 OYYSSTIJNQMZIG-HXUWFJFHSA-N 462.437 3.622 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)sc2c1CC[C@H](C)C2 9884197 OMDLWCPBSOVVRL-QWXGXRTQSA-N 495.601 3.772 0 40 JHAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10053477 KRBFGSBZZZSOGW-UHFFFAOYSA-N 461.541 3.736 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2ccccc2c(=O)[nH]1 10402637 IXFGOZKUFLWOHZ-KRWDZBQOSA-N 489.553 3.983 0 40 JHAB O=C(NC(=O)c1cccs1)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12374949 XBXSQFLKVAQYQB-UHFFFAOYSA-N 462.881 3.504 0 40 JHAB CCCC[C@]1(C(=O)OC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498233 YFKMWPLFZUWMLH-MSZDEVHKSA-N 466.509 3.580 0 40 JHAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1 12517572 ZAFHOHDAEAZUTI-INIZCTEOSA-N 457.003 3.627 0 40 JHAB COc1cccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1OC 12550528 XICUARVYSVVPRP-UHFFFAOYSA-N 483.590 3.599 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nccn2-c2ccc(C)cc2C)CC1 12603537 IYZMPSXLXMFSLO-UHFFFAOYSA-N 491.661 3.927 0 40 JHAB O=C1c2ccccc2C(=O)N1CCCCSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 12609514 GLLVFGFJKMOCCV-UHFFFAOYSA-N 473.620 3.815 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2)cc1 12766483 XLJVWMZRIWCHCW-HSZRJFAPSA-N 455.555 3.968 0 40 JHAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 12846233 REOGUDVOOJWDGR-KDYSTLNUSA-N 495.551 3.898 0 40 JHAB C[C@]1(c2ccco2)NC(=O)N(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O 12861187 RXVYPXAOYQOTQU-YODDUFQCSA-N 464.562 3.954 0 40 JHAB O=C(CNc1ccc(Br)cc1Cl)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 12905156 WUWNUOUELCNDFH-HNNXBMFYSA-N 457.777 3.735 0 40 JHAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)c(=S)n2C)cc1 13071715 JYKZYSYHWTVQOV-UHFFFAOYSA-N 497.690 3.769 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)N(C(=O)C1CCC1)CC2 13086041 AMYWHLRGMIRGRN-VWLOTQADSA-N 476.529 3.591 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCc1c(C)nc2ncnn2c1C 13108903 YCLPFMCCOHZWGO-UHFFFAOYSA-N 474.521 3.582 0 40 JHAB COc1ccc2cc([C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2c1 13120664 WHXWAWGMKPFAPM-KRWDZBQOSA-N 456.539 3.624 0 40 JHAB COc1cc(OC)cc(C(=O)NCc2cccc(CNC(=O)c3cc(OC)cc(OC)c3)c2)c1 13987314 USJFOAXKKIIYKN-UHFFFAOYSA-N 464.518 3.581 0 40 JHAB O=C(Cn1c(-c2ccc3[nH]c(=O)oc3c2)cs/c1=N\c1ccc(OC(F)F)cc1)NC1CC1 14527709 XGJXNLMNWYAVBU-QLYXXIJNSA-N 472.473 3.764 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1Cl 15019625 JOYUGXJKPWLLSK-UHFFFAOYSA-N 494.042 3.957 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2ccc(OC)c(OC)c2OC)ccc1Cl 16058320 ASYJETMIBGXGLW-UHFFFAOYSA-N 470.975 3.578 0 40 JHAB Cc1ccccc1OCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 16147213 UHDMTWNBNHONAW-UHFFFAOYSA-N 493.629 3.657 0 40 JHAB O[C@H](Nc1nc(N[C@H](O)C(Cl)(Cl)Cl)nc(-c2ccccc2)n1)C(Cl)(Cl)Cl 18213275 PFMHXNODHKQGST-DTORHVGOSA-N 481.982 3.740 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005497 FMSCZCODJJJEOH-OAQYLSRUSA-N 484.574 3.631 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1 20060898 CNOGRWFPMKTDQV-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB COc1ccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCc3ccccc3C2)cc1 20121511 YNLXJNJOYCXENE-VWLOTQADSA-N 489.601 3.569 0 40 JHAB COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc(OC)c1OC 20216022 GQNFXFBJSJGNCY-HXUWFJFHSA-N 466.563 3.978 0 40 JHAB Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2n1 21655126 MFSFURZYWJUJFG-UHFFFAOYSA-N 499.458 3.928 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1 21688450 KYZITXDNDHFBSW-UHFFFAOYSA-N 496.658 3.553 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCCCC4)c4ccccc4n3)CC2)cc1 22053240 QWHGAYIIIDITEG-FQEVSTJZSA-N 495.649 3.696 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2ccc(OC)c(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O 22697331 GRFFZKIIQKKQDE-AREMUKBSSA-N 481.568 3.950 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CCSc1nnc(CN2CCCC2=O)n1-c1ccccn1 24961886 FIIKZNQREWKIAU-UHFFFAOYSA-N 486.985 3.568 0 40 JHAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4nc5ccc(S(C)(=O)=O)cc5s4)no3)ccc2O1 27995287 IKFJVBNOKZKCMN-NSHDSACASA-N 455.517 3.931 0 40 JHAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 28627819 MCAXUFPUGAEIJW-JDCXBEBJSA-N 487.606 3.944 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)OCc2nc3c(C)cccc3c(=O)[nH]2)[C@H]1c1ccc(OC)cc1 32830143 IOUVYWGOQDDEFH-HYBUGGRVSA-N 463.534 3.673 0 40 JHAB COc1ccc(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1S(=O)(=O)NC1CC1 32871432 YNQKHEARSKZDNL-UHFFFAOYSA-N 453.564 3.637 0 40 JHAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCc2nnc(-c3ccc(C)cc3)o2)CC1 32882147 SQWPDYAULWALAX-HSZRJFAPSA-N 482.968 3.690 0 40 JHAB Cc1cc(C(F)(F)F)nn1C[C@@H](C)CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl 36614956 FMWLWIRUWCQEBJ-QMMMGPOBSA-N 474.288 3.830 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(CC(=O)NCCCOC)c12 39556389 YFJXNAPPTSCVJT-KQWNVCNZSA-N 490.629 3.961 0 40 JHAB O=S1(=O)CC[C@H](Cc2nnc(SCc3cc(Cl)ccc3OCc3cccnc3)o2)C1 40134589 KLNSWAJBKVBIMR-CQSZACIVSA-N 465.984 3.967 0 40 JHAB COc1cc(OC)c(OC)cc1COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 40159542 ITGCNVSFRCOMSG-UHFFFAOYSA-N 471.531 3.895 0 40 JHAB C[C@H]1CCCCN1C(=O)Cc1nnc2sc(-c3cccc(CC(=O)N4CCCC[C@H]4C)c3)nn12 41127008 PPLNIXXYSXONMB-MSOLQXFVSA-N 480.638 3.740 0 40 JHAB COc1ccccc1-n1ccn2c(SCC(=O)Nc3ccc(C)cc3Cl)nnc2c1=O 46047013 FSIJUUDGJKCHLH-UHFFFAOYSA-N 455.927 3.581 0 40 JHAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)N(Cc1ccccc1)c1nnc(SC(F)F)s1 49581082 MZYIHNFPEXWRJO-AWEZNQCLSA-N 476.596 3.590 0 40 JHAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccc2nsnc2c1 57313617 QBIBZYLLKFBXGK-UHFFFAOYSA-N 466.577 3.601 0 40 JHAB COc1cccc2c1OC[C@@H](C(=O)Nc1ccc(-c3csc(N4CCOCC4)n3)cc1)C2 57775320 BRYUJTGUASZRKS-SFHVURJKSA-N 451.548 3.845 0 40 JHAB Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)no1 58223020 OHPLGCHOXBDRJE-INIZCTEOSA-N 452.536 3.784 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 61999427 QGQQSQTZVVSZHK-PJWZMHGESA-N 467.525 3.857 0 40 JHAB biogenic CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286971 KOYBCBBXWLWGPQ-QHCPKHFHSA-N 472.655 3.530 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc(OC)c1 67689487 VMCRTOSCEMACOD-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)CC1 69564399 ANYZWQFIDUYJFI-UHFFFAOYSA-N 489.597 3.865 0 40 JHAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)[C@H]3CC(=O)N(CC(C)C)C3)cc2Cl)n1 70005425 IVUDXINRAPLWCU-SJORKVTESA-N 459.978 3.796 0 40 JHAB COc1ccc(OC)c(-c2cc(C(=O)NC[C@@H](c3cn(C)c4ccccc34)N(C)C)n(C)n2)c1 77200998 MAKHMQBMDZLUPS-DEOSSOPVSA-N 461.566 3.629 0 40 JHAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@H]43)n2)cc1 101262695 CSIMXYTVCAQPCO-RBUKOAKNSA-N 484.875 3.810 0 40 JHAB CC(C)(C)N1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 104150693 YQDIDOVHOJBEOF-VSCPTIONSA-N 476.964 3.583 0 40 JHAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC 205756943 SANPIUUGNYQWSN-VIZOYTHASA-N 458.330 3.844 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222570131 RPLFTZHVRWJJMR-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222592555 LNQJQDDHVLSXHT-QFIPXVFZSA-N 494.057 3.601 0 40 JHAB C[C@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222724187 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3.747 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1 225452047 AJHRAJVQOWORAE-CQSZACIVSA-N 478.621 3.632 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1C 408598086 ZPVOWFSJGATPMK-HSZRJFAPSA-N 499.677 3.760 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)CC1=O 408642678 PLHLQPUEAQJMCY-AQLRAQPRSA-N 496.563 3.759 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408645337 UQTQJNDGQACACH-YSRXSPCDSA-N 472.541 3.737 0 40 JHAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)c1 408661901 OVTUFYCOESFHQA-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)on1)C2=O 408662912 OECNSKRTBRBRNK-UHFFFAOYSA-N 461.474 3.704 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408667864 TYASVVSCUKXGMB-NZKJHGSESA-N 492.959 3.549 0 40 JHAB Cc1c(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 408696012 YYQLLQPSUVKIKT-UHFFFAOYSA-N 469.394 3.604 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2C)cc1 408920227 CFKOVAYVOOTDHK-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB COc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408978270 HODXJHZIAQXYAR-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C(C)=O)c2)cc1OC 409004798 RWPFDVPDONQWMX-UHFFFAOYSA-N 496.585 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)C2CCCCC2)cc1OC 409005210 SDNPOUAGHPADLR-UHFFFAOYSA-N 472.607 3.612 0 40 JHAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409052860 ITWZSYBRMAUPAO-VNGKGULCSA-O 493.381 3.782 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)cc1 409061642 YXILEZUITDJLDZ-FTJBHMTQSA-O 473.572 3.996 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCCC2 409125023 ISOKKVUXWCPVOC-AWEZNQCLSA-N 480.608 3.605 0 40 JHAB CC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 409134377 PACJUZSMZMBISI-OAHLLOKOSA-N 475.339 3.771 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1C 409317100 OBYSDHZLXSFHPX-UHFFFAOYSA-N 478.876 3.859 0 40 JHAB CC(C)Cc1nocc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2 643584997 XCSKXVAAVUVKBN-UHFFFAOYSA-N 463.578 3.893 0 40 JHAB Cc1nc2c(c(Nc3nccs3)n1)CN(C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C)CC2 2037836052 OAUYVIJLCOJJMX-KRWDZBQOSA-N 458.588 3.659 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C(=O)OCC)c3)n2)c1 873263 MYGYJWDEBFQBPK-UHFFFAOYSA-N 461.474 3.940 0 40 JHAB CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/NNc1nc2ccc(Br)cc2c(=O)[nH]1 1022230 UHJRHNGZBHKXHC-LICLKQGHSA-N 467.327 3.526 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)c1 2268991 VQVGGRXAWJWVNR-DEOSSOPVSA-N 456.498 3.740 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)c1 2644616 MHRGCEULURMBMG-UHFFFAOYSA-N 498.557 3.917 0 40 JHAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 3381678 OAKHUNHRHRVASR-OAHLLOKOSA-N 477.521 3.994 0 40 JHAB CCc1cccc2c(C(=O)COC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)c[nH]c12 3393620 GTIMHEFABJQLED-UHFFFAOYSA-N 450.516 3.588 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl 6092984 LBPBHDWVIAYCGC-AWEZNQCLSA-N 473.776 3.812 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(OC)cc1 6821030 XURUIZQNIJWTMZ-JOCHJYFZSA-N 496.999 3.873 0 40 JHAB COC1=CC(=O)O[C@@H]1[C@@]1(c2ccccc2)OC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccccc1 8384490 FDRFCIYVAZMJPB-UCGXPXSYSA-N 477.538 3.758 0 40 JHAB Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2CC(C)C)c(=O)n(-c2ccccc2)n1C 8735766 ATSKRGKXKPVSGJ-UHFFFAOYSA-N 466.567 3.723 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)OCO3)C(c1ccc(Br)cc1)=NN2c1ccccc1 8743479 NTKOUJLHCJQYPK-UNMCSNQZSA-N 490.313 3.960 0 40 JHAB Cc1c(C(=O)O)c2cc(NS(=O)(=O)c3cccs3)ccc2n1S(=O)(=O)c1cccs1 8871877 CJBWXXBEXRMAQX-UHFFFAOYSA-N 482.586 3.809 0 40 JHAB C[C@]1(CSc2ccccc2C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)NC(=O)NC1=O 8882480 WUKGMBHGAFPNJT-JOCHJYFZSA-N 453.520 3.671 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 8899483 CJJJNSRFZFIDIA-JOCHJYFZSA-N 455.511 3.833 0 40 JHAB C[C@@H]1c2cc3c(cc2CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1)OCCCO3 9128918 YEXUUCQCDHYFCY-OAHLLOKOSA-N 453.930 3.640 0 40 JHAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Br)c2)cc1 9237816 DIULYFCZUTYZAW-QZTJIDSGSA-N 490.383 3.764 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1 9364729 PQIMGOSMPJBVEI-UHFFFAOYSA-N 490.563 3.556 0 40 JHAB CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3 9421802 XREBAHIJWPAUOG-LJQANCHMSA-N 486.937 3.686 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9442838 QPWWRIXGQBHXFW-HSZRJFAPSA-N 456.550 3.839 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(F)c(Cl)c4)n3N)[nH]n2)cc1 9451166 BTFPPHADEXAOQA-UHFFFAOYSA-N 473.921 3.581 0 40 JHAB CC(=O)[C@H]1[C@H](c2ccccc2Cl)C2(C(=O)OC(C)(C)OC2=O)[C@H]2c3ccccc3C=NN12 9455104 SQUBMZWIKVHZDK-SLFFLAALSA-N 452.894 3.608 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc(N4CCN(C)CC4)cc3)[nH]c(=O)c2c1C 9466529 IKDAGQQSFNURJE-INIZCTEOSA-N 471.652 3.614 0 40 JHAB NC(=O)NC(=O)[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 9469553 YIOCXSPVUKNCAR-HXUWFJFHSA-N 473.514 3.691 0 40 JHAB Cc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c1 9518990 IECYIZLIHHNXPE-MRXNPFEDSA-N 494.393 3.804 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCN(c2ccc(F)cc2)CC1 9638680 SAQAJDKCKXMDKW-UHFFFAOYSA-N 455.534 3.999 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ncnc3sccc23)c1 9662401 USPSDLXSUYPUTK-UHFFFAOYSA-N 454.533 3.534 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1 9668478 UYGLOAXQWCICAF-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9671694 SSRREPLBHXADNS-QFIPXVFZSA-N 470.591 4.000 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 9737311 VWAKPGGOHLXTCD-HSZRJFAPSA-N 486.557 3.847 0 40 JHAB CC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9872907 WRXDLIMXYXDNOR-UHFFFAOYSA-N 463.559 3.652 0 40 JHAB CCCCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccccc21 9925739 GUYISCYOQUHTJY-DEOSSOPVSA-N 466.563 3.568 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c3c(sc21)CCC3 9937465 NCBPREVEEFQXOH-UHFFFAOYSA-N 475.570 3.967 0 40 JHAB O=C(CCc1nc2ccccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9950278 IANYIJMQXGYVBW-UHFFFAOYSA-N 479.993 3.777 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)nc2ccccc2c1=O 10027906 GFCSDBJWICVEQD-AEFFLSMTSA-N 480.590 3.891 0 40 JHAB COc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N3)cc1OC 10297233 MNBMXGZZWKPDIY-NRFANRHFSA-N 459.510 3.845 0 40 JHAB CC(C)Cn1c(S[C@H](C)C(=O)NC(=O)NC2CC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 10534471 KJHXZZBJZCWQHO-CHWSQXEVSA-N 462.641 3.708 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCc3ccc(N4CCOCC4)nc3)cc12 11153109 PYQDNPRVCJPXMB-UHFFFAOYSA-N 451.527 3.696 0 40 JHAB CC1CCN(c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2Cc2ccco2)CC1 11373964 RYGZFSDSVSNCQB-UHFFFAOYSA-N 454.552 3.902 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NCCC(C)C)c3ccco3)n2)cc1 12479864 ZNDDOIXROKZEQV-DEOSSOPVSA-N 490.564 3.767 0 40 JHAB COc1ccccc1CNC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN(C)c2ccccc2)on1 12482679 IRBNRBASEVNLIT-UNMCSNQZSA-N 462.594 3.794 0 40 JHAB biogenic,in-vitro COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)COc2cccc(Cl)c2)c1 12548634 YQAIGKRJECACDK-UHFFFAOYSA-N 462.911 3.873 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2)c(=O)n(-c2ccccc2)n1C 13163454 CPXPJKFONBSTBY-HSZRJFAPSA-N 484.512 3.515 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)c1 13502001 NSHPLULCVQINMW-UHFFFAOYSA-N 494.573 3.557 0 40 JHAB COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507585 PQDHOAPCEWMUNK-RUZDIDTESA-N 493.560 3.830 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(OC)c(OC)cc32)cc1 13634564 PESYALIRCRQCNI-UHFFFAOYSA-N 480.904 3.715 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2COc2ccccc2)cc1 14022460 ZCXKMHTVWFFWQS-UHFFFAOYSA-N 468.575 3.649 0 40 JHAB Cc1oc2ncnc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2c1C 14166814 CTFOYOIXMAZEQZ-UHFFFAOYSA-N 482.484 3.898 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c(C)c1 15597968 AIMBTQITTVUGET-QFIPXVFZSA-N 484.618 3.839 0 40 JHAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 15617773 NVXCTHKVHTYPDO-UHFFFAOYSA-N 463.770 3.598 0 40 JHAB O=C(COc1ccc(NC(=O)c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 16045767 JHTYXWRJPMHGIC-UHFFFAOYSA-N 479.558 3.741 0 40 JHAB COc1ccc(CNC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1OC 16842220 RJGSLTZMMGYTBM-UHFFFAOYSA-N 463.563 3.790 0 40 JHAB C[C@@H](C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1)N1C(=O)c2ccccc2C1=O 19854709 XLJWDUQENLBQQP-SFHVURJKSA-N 451.526 3.585 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1CCCN1CCOCC1 19882126 NJINJHGUZLKBTJ-OAQYLSRUSA-N 456.901 3.853 0 40 JHAB CN(C)S(=O)(=O)c1ccc(-c2cn3cc(Br)cc(Br)c3n2)cc1 19898591 VATCNPFSXHNMQO-UHFFFAOYSA-N 459.163 3.777 0 40 JHAB COc1ccc(CNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC 20455096 ICLOJDWAYKQMOX-UHFFFAOYSA-N 468.575 3.908 0 40 JHAB COc1ccc(NC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1NS(C)(=O)=O 22993692 VGPPYWQRCQHVLF-UHFFFAOYSA-N 465.528 3.802 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1 23908877 FCYJPQTTXJESSJ-UHFFFAOYSA-N 455.609 3.727 0 40 JHAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(F)c(F)c4)C3=O)c2)cs1 23956050 QVZNBVAYGDRURL-QFIPXVFZSA-N 456.474 3.802 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1F 23983793 PBDPBJVIFQMELN-UHFFFAOYSA-N 463.538 3.859 0 40 JHAB COC(=O)c1ccccc1-n1ncc(NCc2cccc(NC(=O)C(C)C)c2)c(Cl)c1=O 24211817 UKGJQKRGGILJHV-UHFFFAOYSA-N 454.914 3.879 0 40 JHAB CCN(CC)CCCn1c(S[C@H](C)C(=O)NCCc2ccccc2)nc2ccccc2c1=O 24269741 BMMJNPSPDNHNGA-HXUWFJFHSA-N 466.651 3.968 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)ccc1Cl 24612319 DRBSLZDJLAZICV-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c(OC)c1 24613602 GRYSSSBVEGZEIT-UHFFFAOYSA-N 470.950 3.677 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCCOc3ccccc3)N(c3ccc(Br)cc3F)[C@@H]2C1 32640615 ZDQNTAUOXUCWHD-SJLPKXTDSA-N 485.400 3.742 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3ccccc3n2)c1 33026357 JZLXSPQIODHYKC-UHFFFAOYSA-N 483.571 3.805 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21 38828138 BTWJCEQNDYIZBT-FQEVSTJZSA-N 471.561 3.602 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1 40399357 MDUBCXYPWUZBTL-MRXNPFEDSA-N 453.886 3.630 0 40 JHAB COc1ccc(CCNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2-c2ccncc2)cc1OC 44156656 MVNXHESUAPDYRE-UHFFFAOYSA-N 457.534 3.936 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 44875074 QHPZGPMOUSUIAJ-DEOSSOPVSA-N 457.640 3.842 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985698 BXZNXKWWJUYTBZ-NRFANRHFSA-N 486.933 3.722 0 40 JHAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccc4c(c3)OCO4)c2c1=O 65113488 BCVONUORXNTLPN-UHFFFAOYSA-N 458.518 3.710 0 40 JHAB COc1ccc([C@@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301441 ANILGYQAACHBSP-OAHLLOKOSA-N 489.494 3.658 0 40 JHAB COc1ccc(-n2ncc(C(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)c2C(F)(F)F)nn1 68710812 GBLGSGBGWSVNHN-UHFFFAOYSA-N 468.386 3.820 0 40 JHAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(Sc3nncs3)cc1)C2=O 78535282 MTXRSNICOUTNCX-LRTDBIEQSA-N 459.597 3.765 0 40 JHAB COc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)c(OC)c1OC 96118133 NKQAOOUASLBYIM-BLVKFPJESA-N 463.556 3.519 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)ccc1Cl 139119503 DMZIAKGQXBZFOD-CHWSQXEVSA-N 464.353 3.910 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)C(C)C)cc1 197340213 MXGSIKJAPWHNCQ-FQEVSTJZSA-N 481.578 3.680 0 40 JHAB COc1ccccc1N1CCN(C(=O)CC2(CC(=O)NCc3ccc(C)o3)CCCC2)CC1 199406029 LKCFHYCAFVQTTN-UHFFFAOYSA-N 453.583 3.902 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222949142 DSBDBUUAMHABSA-NRFANRHFSA-N 494.057 3.748 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccco1 223174701 LATKPBXBVIRAGH-DQEYMECFSA-N 479.650 3.836 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223253437 RKGJICQIFRMROI-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCCCC1 223595810 OBWIAWGULOPBDT-UHFFFAOYSA-N 498.605 3.891 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1N1CCCC1=O 223606261 VOPJYJQZQPIUHH-UHFFFAOYSA-N 484.578 3.648 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224220532 LCGHYHNOGOGDIV-QFIPXVFZSA-N 491.629 3.624 0 40 JHAB O=C(CCc1ccc(Cl)c(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224348178 KOMFWXGQKHGWSH-UHFFFAOYSA-N 471.406 3.906 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224650678 SOVKKILRUMTMIJ-SFHVURJKSA-N 492.041 3.582 0 40 JHAB O=C(NCCSCc1ccccc1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225547347 LJMYCJLINPMAQE-MRXNPFEDSA-N 471.019 3.929 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225660718 VEMJBGSKLWQQTP-MBSDFSHPSA-N 481.568 3.924 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)c(C)c1 226037838 YEBCOUAAWBMPCA-UHFFFAOYSA-N 475.014 3.662 0 40 JHAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CN3CCCCCC3=O)C[C@H]21 257213331 CHCRIKKJMLWIHA-FLXBVFITSA-N 484.593 3.544 0 40 JHAB O=C(C[C@H]1CN(C(=O)CCn2ccnc2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257295748 QZRNGHHVXQAOJZ-UGKGYDQZSA-N 458.990 3.625 0 40 JHAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4nccn5cccc45)C3)c2)n1 257324685 WPSCHBNHRZFVNH-FQEVSTJZSA-N 456.550 3.816 0 40 JHAB COc1ccc(Br)cc1C=c1sc2nc(-c3ccccc3Br)nn2c1=O 263627516 JKKGVHRDQKSNAN-UHFFFAOYSA-N 493.180 3.899 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 408582327 CJVJKWHGZRNJPF-FQEVSTJZSA-N 458.580 3.991 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 408619626 HWIOGFYEDWFPEU-KRWDZBQOSA-N 465.015 3.887 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408651424 AXZUDDQHVQUEQG-PAIGMYNKSA-N 494.547 3.677 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408655890 SAWKGPSTSYRRPC-QZTJIDSGSA-N 454.910 3.764 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)cc1 408664810 PHTGKRNHUUBZGD-MRXNPFEDSA-N 486.480 3.626 0 40 JHAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)NC1CCCCC1 408668691 DTROXNJFQCGPOT-FGEXJBCWSA-N 493.401 3.834 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408736514 WXSMNCIWUWYAOB-IGSWSUAKSA-N 492.597 3.636 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 408926893 UXDSJUIFYZAOHU-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB Cc1ccc(CN(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 409313056 BCFOXYJOWUJQTI-UHFFFAOYSA-N 497.455 3.880 0 40 JHAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCN4CCCCCC4=O)c3)C2)c1 585270957 DVSIOQZMJXNDER-LJAQVGFWSA-N 496.648 3.809 0 40 JHAB O=C(c1ccncn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571436 MOVQSBMFXCETPD-NRFANRHFSA-N 478.593 3.583 0 40 JHAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCOCC1 2037905499 QWGKKHDHUYFYNT-RUZDIDTESA-N 456.970 3.890 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 914176 CXCKUHAOJYKAMU-UHFFFAOYSA-N 468.575 3.995 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CC1 1372408 ODENIRXTGGGPCX-VWLOTQADSA-N 457.509 3.619 0 40 JHAB COc1c(Br)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 1579934 NUYSHVFRJHAPSA-HNNXBMFYSA-N 478.339 3.634 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 2350925 WYVDJKTXZNTTHU-KYALDGGBSA-N 451.526 3.888 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)CNC(=O)c1ccccc1F)c1ccccc1 3330489 KYORIEBFZMKVJV-QHCPKHFHSA-N 450.466 3.877 0 40 JHAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCC(=O)Nc1ccccc1Br 3455353 FNPKTCDLKKTEDF-UHFFFAOYSA-N 467.319 3.814 0 40 JHAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 3468866 ZHDKZJPCEKGZLR-UHFFFAOYSA-N 455.514 3.980 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1ccccc1 3770625 PPZUREDJQCTIFP-FNGUVFISSA-N 497.414 3.869 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC[C@H](C)C3)cc2c1 6198346 ICJOGPUYDGBDQW-AVRWGWEMSA-N 472.593 3.955 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1Cl 6577672 NMGHTNUHAWVLIJ-UHFFFAOYSA-N 459.984 3.932 0 40 JHAB aggregator COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5ccncc5)c(=O)n42)c2ccccc2CC3)c1 8437353 FVTRFTKOTFQRHZ-GVMLUORFSA-N 481.577 3.731 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 8667197 SEGUFPBABSHEBQ-HSZRJFAPSA-N 462.575 3.706 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1 8708023 YQSDJVHMJNTZLK-UHFFFAOYSA-N 464.522 3.531 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCC[C@H]4CCCC[C@H]43)C2=O)cc1 8745963 FASNTHUMBWTHSO-NTKDMRAZSA-N 491.588 3.680 0 40 JHAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)c(Cl)c1 8899996 JFWSWOAVHUSZTJ-UHFFFAOYSA-N 495.340 3.809 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OC(F)F 9234230 MSYOQOYWIWLYQG-NVMNQCDNSA-N 492.456 3.743 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)NC(=O)N[C@H]1C 9285578 OMHNTCBOMMBLKD-AWEZNQCLSA-N 498.996 3.902 0 40 JHAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1CC 9373177 MRNBDUUCCOGJLH-UHFFFAOYSA-N 483.590 3.796 0 40 JHAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9376176 QYSFIBKJTGKAHG-UHFFFAOYSA-N 450.520 3.733 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccccc1)Cc1ccccc1 9426958 QRZASCSWMGHHHE-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCN(C(=O)c2cccs2)CC1 9463524 QDNIGAFBRKMXBX-UHFFFAOYSA-N 475.636 3.804 0 40 JHAB O=C(NCc1ccco1)c1ccccc1NCc1cc(=O)n2cc(Br)ccc2n1 9469949 BBIBRDURDREDNR-UHFFFAOYSA-N 453.296 3.592 0 40 JHAB O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c2ccccc2N1 9487070 ZDMWQIWKSVIGJO-UHFFFAOYSA-N 460.490 3.602 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1C 9493667 JQPGPOOEUGPSSI-MRXNPFEDSA-N 472.513 3.614 0 40 JHAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1F)NCCc1ccc(F)cc1 9508280 RKWBRGCVNDWJMF-UHFFFAOYSA-N 462.493 3.654 0 40 JHAB CC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)CC1 9583021 MDMBPXGEKPKZSU-UHFFFAOYSA-N 473.961 3.510 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9616713 UPZGLERXUMBIEQ-UHFFFAOYSA-N 451.548 3.601 0 40 JHAB CCc1nnc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)s1 9668810 APDLKWMBFUUXGQ-UHFFFAOYSA-N 467.370 3.916 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-n2cccc2)cc1 9737873 AVPLIZPUJHMRDL-UHFFFAOYSA-N 461.547 3.889 0 40 JHAB Cc1cccc(CCNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1 9831274 GVXKGZBZSQSSOU-UHFFFAOYSA-N 465.557 3.692 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9863237 JKGQVAGGXYDGTK-SJLPKXTDSA-N 472.958 3.569 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(N2CCCC2=O)cc1 9869605 GITJOFMHDBOXIY-UHFFFAOYSA-N 471.970 3.905 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 9883199 YQQCUHIWJCVDRN-UHFFFAOYSA-N 493.463 3.623 0 40 JHAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(OC)c(Br)c2)CC1 9908002 KQHPNBGPFCTYTN-UHFFFAOYSA-N 476.371 3.639 0 40 JHAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3cc(OC)cc(OC)c3)N(Cc3ccco3)C2=O)cc1 9934309 GQEYSQOFLCMYCX-JOCHJYFZSA-N 479.489 3.672 0 40 JHAB C[C@H]1CN(C(=O)Cn2cc(SCC(=O)N3CCc4ccccc43)c3ccccc32)C[C@H](C)O1 10458270 XMYLQASGJNPAIE-OALUTQOASA-N 463.603 3.959 0 40 JHAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 10656357 YUMCSNGUNWHCAY-OAQYLSRUSA-N 490.988 3.519 0 40 JHAB COc1ccc(Nc2nnc(-c3ccc(NC(=O)C(=O)NCc4ccncc4)cc3)s2)cc1 11797226 JDFPSCUJDBEARG-UHFFFAOYSA-N 460.519 3.607 0 40 JHAB COc1ccccc1CC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12782974 USSWMDWPWYZDQY-UHFFFAOYSA-N 488.588 3.642 0 40 JHAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 12993833 XZYCJZAUNNAMAY-UHFFFAOYSA-N 487.796 3.802 0 40 JHAB Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)cc1Cl 13068750 OJPIYGRBTOXZEP-UHFFFAOYSA-N 465.019 3.940 0 40 JHAB O=C(CSc1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2o1)NC[C@H]1CCCO1 13125921 UWMYJUZMZDKCIX-CYBMUJFWSA-N 481.983 3.669 0 40 JHAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 13165165 MPYNPVPTHZQAIB-SFTDATJTSA-N 476.920 3.774 0 40 JHAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507973 DWMBEEPHEBFVDJ-OZXSUGGESA-N 495.620 3.770 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 13579676 JGRMHWRXZBWXNM-QZTJIDSGSA-N 450.516 3.660 0 40 JHAB COc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1S(=O)(=O)N(C)C 14585942 ZFPWWIDJOMJWDX-UHFFFAOYSA-N 453.492 3.600 0 40 JHAB CSc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3CCCO3)C4=O)CC2)cc1 15007996 YCAXOMRYNOIXEL-LJQANCHMSA-N 451.592 3.506 0 40 JHAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 15023340 QRMLGTGMIJJYLT-OAHLLOKOSA-N 489.947 3.833 0 40 JHAB CCN(CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)Cc1nc2ccccc2c(=O)[nH]1 15447688 XLLSVNXQIQWEQQ-HSZRJFAPSA-N 450.539 3.851 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(O)cc4)nn32)cc1OC 17243561 FUSUAQRQVLAOCK-QHCPKHFHSA-N 484.516 3.991 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 20018459 FHLZASDNXPDZFZ-OAHLLOKOSA-N 466.987 3.635 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1OC 20451580 QQZYVRWBQPNPPQ-AWEZNQCLSA-N 452.960 3.633 0 40 JHAB C[C@H](C(=O)NCc1ccco1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 20467177 PRFSJSFTXHUKCN-WRDAWAIASA-N 453.583 3.549 0 40 JHAB biogenic,in-vitro CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 20493619 JZOBTDCRZIJYCT-HUUCEWRRSA-N 454.976 3.779 0 40 JHAB O=[P@](c1ccccc1)([C@@H](c1ccc(Br)cc1)N1CCOCC1)N1CCOCC1 20530047 ATNHWZAFZVQLQZ-RBTNQOKQSA-N 465.328 3.716 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 22715770 NBXUVJUMDYBRTQ-UHFFFAOYSA-N 479.455 3.675 0 40 JHAB Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OCC(F)(F)F)cn1 23444556 VEROVGWHSJPYJI-UHFFFAOYSA-N 457.474 3.758 0 40 JHAB CCOc1ccc(-n2ncc(C(=O)N[C@@H](CC(=O)OC(C)C)c3ccccc3Cl)c2C)nn1 23699485 ILBONXSEJLXBCR-IBGZPJMESA-N 471.945 3.836 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)c1 23989328 NNGZMRASWUPHAK-UHFFFAOYSA-N 475.574 3.729 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 25107433 DRWOXYHLJRPGPQ-UBRKHCEVSA-N 488.547 3.535 0 40 JHAB Cc1c(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cccc1C(=O)N1CCc2sccc2C1 26408061 BROKXBNVHTVTEO-JPYJTQIMSA-N 455.605 3.648 0 40 JHAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)ccc1OC(C)C 30872413 YCROSDNMHQVBMF-UHFFFAOYSA-N 474.623 3.649 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 32809882 BMHRGIQWDRUSFR-UHFFFAOYSA-N 485.338 3.773 0 40 JHAB CC(C)[C@@H](NC(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc2c(c1)OCCO2 32889537 QBQNQPYMMQBQQE-ZJSXRUAMSA-N 457.546 3.667 0 40 JHAB C[C@@H](SCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Cl 33047584 IJSHPODAVGLMRO-OAHLLOKOSA-N 455.001 3.794 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC#N 33707400 LBBMWTMQSGGXJY-NVMNQCDNSA-N 459.430 3.551 0 40 JHAB COc1ccc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)cc1 33904417 GXYLRVBVXVYPHQ-JLPGSUDCSA-N 474.538 3.932 0 40 JHAB Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 34736904 UWFRZUWQZYUDEX-ZHSNQQFMSA-N 456.329 3.733 0 40 JHAB COC(=O)[C@H](NC(=O)c1nn(-c2ccccc2F)c2c1Cc1cc(OC)c(OC)cc1-2)C(C)C 36352545 RTFVXEHREIDJFQ-OAQYLSRUSA-N 467.497 3.527 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 39959031 DRWOXYHLJRPGPQ-ZXPXOXBPSA-N 488.547 3.535 0 40 JHAB O=C(Nc1ccnn1C1CCCCC1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 39980511 XYGYCTDUNRZKIM-UHFFFAOYSA-N 452.527 3.706 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)[C@H](C)NC(=O)Nc3ccccc3)n2)cc1 39985573 HDOMOMNVXZMPFM-KRWDZBQOSA-N 451.527 3.784 0 40 JHAB CCN(c1ccc(C)cc1C)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2C)s1 41085498 MMCOKKPLRBPFGN-UHFFFAOYSA-N 460.581 3.696 0 40 JHAB COc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4cccc(C)c4)no3)c2N)cc1OC 46914689 YWTXVCZRETYKBL-UHFFFAOYSA-N 480.550 3.869 0 40 JHAB CC(C)[C@H](NC(=O)CSc1ccc(C(=O)N2CCCC2)cn1)c1ccc2c(c1)OCCO2 48331548 KRVVILCTTDULRA-QHCPKHFHSA-N 455.580 3.694 0 40 JHAB O=c1c2cc(-c3cccs3)nn2cnn1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1 49004382 NUPJAVZUOOJOAC-UHFFFAOYSA-N 460.397 3.616 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@H]3CCCO3)cc2c1 57615765 RSKAMVWKKCBQNO-XMMPIXPASA-N 472.593 3.501 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 59246201 FCVGHNRFUBMXMY-ARYJOXFRSA-N 496.588 3.944 0 40 JHAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3F)c2C)c(C)c1 67323230 PKDVFZFLKLBTPD-UHFFFAOYSA-N 460.307 3.996 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@H](c4ccccc4)[C@H]3C2=O)cc1 102670962 XOYSPRJATMPPTQ-NXWNEQKCSA-N 483.615 3.610 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)cc1 138666064 BNULBRFOPXNSFB-UHFFFAOYSA-N 458.486 3.929 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)c(C)c2)cc1 222763335 DOWFXZAOUFHJBZ-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223675361 IZDDCKZKHJSPTH-FGZHOGPDSA-N 465.531 3.664 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 223930023 BXCWBYSVJOLODP-OAHLLOKOSA-N 451.336 3.911 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224155953 AJNDMGHRGVJTTF-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB COc1ccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 224499924 LGJVFNIHPJNTHU-XLNRJJMWSA-N 464.518 3.825 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NC(C)(C)Cc1ccccc1 224530924 QKJPBJDYUYYQJX-UHFFFAOYSA-N 458.624 3.940 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc(F)cc2)cc1 224993118 UPARIFWGAVIFIY-UHFFFAOYSA-N 499.564 3.505 0 40 JHAB Cc1ccccc1OC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225552913 AXEIKASHGPRQPI-ZWKOTPCHSA-N 450.988 3.633 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 225696646 OOJNOTXPIBJOEW-QGZVFWFLSA-N 494.373 3.654 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(C)cc2O3)cc1Br 225817081 MAGZFLQUBMJLQP-UHFFFAOYSA-N 480.380 3.955 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 225848448 SCSHJXOYISYUFD-UHFFFAOYSA-N 489.597 3.855 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)Oc3ccccc32)cc1 251286158 SGIMQHQXYHZNLN-HXOBKFHXSA-N 454.523 3.968 0 40 JHAB CCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 252516082 PZVZUQFLDOZBMM-LMMKCTJWSA-N 454.411 3.698 0 40 JHAB CC(C)c1nc2ccccc2n1CC(=O)N1CCOC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257247506 IZHMBAYWBPUKNE-VWLOTQADSA-N 466.513 3.553 0 40 JHAB Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)CCN2C(=O)COc3ccc(Cl)cc32)n1 257270511 MUNKLHRXODYTPK-LJQANCHMSA-N 465.941 3.708 0 40 JHAB C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3ccc4c(c3)OCCCO4)[C@H]1CCCC(=O)N2 257321240 WAUBIJWFWCFWOE-QURRFSBHSA-N 463.578 3.531 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260804291 RHCFPMKWRSJJTD-OAQYLSRUSA-N 499.677 3.800 0 40 JHAB COc1cc(N(CCCC(=O)NC[C@H](C)c2ccccc2)S(C)(=O)=O)c(OC)cc1Cl 260842584 FFTHKONATAAQJM-INIZCTEOSA-N 469.003 3.823 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cccc1OC 408535056 ULIPDDLXTRKPFQ-WOJGMQOQSA-N 484.530 3.539 0 40 JHAB COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c1 408578681 LLLQXKHRUNBVIQ-OAQYLSRUSA-N 487.556 3.690 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)cc1 408588241 DAPXIJQCTAINSS-SFHVURJKSA-N 476.595 3.984 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)CC1 408593225 PSTMOWRQACYOPQ-UHFFFAOYSA-N 463.003 3.787 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408654868 GXZJXCMMSJXFHK-OHUKFJGISA-N 467.349 3.531 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccccc1C(F)(F)F 408672028 YRWSHEUUOYHVDO-IAGOWNOFSA-N 472.419 3.957 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)c(C)c1 408920608 KBGWEVLJDXNBJT-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1OC 409108979 ZEFAVDLUZXDWEL-JDCXBEBJSA-N 496.032 3.766 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)c1 409167036 GZXOBFSVJICQRZ-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCc3ccccc32)c1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 506500285 PJHREVXUOABXPH-UHFFFAOYSA-N 498.539 3.608 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H](c4ncc[nH]4)C3)ccc2C)cc1 589958176 YDXSLCRYCOBVMJ-SFHVURJKSA-N 454.552 3.547 0 40 JHAB CC(C)(C)c1ccccc1OCC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554637 HACIPXOWLLXWAS-LJAQVGFWSA-N 494.632 3.882 0 40 JHAB O=C1NCCOCCCCC2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)COc2ccccc21 643571959 UOCXMVBDTSGKJG-UHFFFAOYSA-N 476.577 3.795 0 40 JHAB COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2cc1OC 918706 CNJRWMPNXSJSRH-UHFFFAOYSA-N 468.531 3.838 0 40 JHAB O=C(Cc1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)CC1 1324993 MYUMEISTXOYHHR-UHFFFAOYSA-N 497.386 3.818 0 40 JHAB CCOCCCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2108032 QMMGFWNPVRJLEY-QPPBQGQZSA-N 451.954 3.933 0 40 JHAB biogenic Cc1ccc(-c2csc3ncnc(OCC(=O)N4CCN(C(=O)c5ccco5)CC4)c23)cc1 3366025 ZWFNNRIRLVUHCP-UHFFFAOYSA-N 462.531 3.623 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 3465736 WOUUWUWXVGPSPB-UHFFFAOYSA-N 493.614 3.725 0 40 JHAB Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2c1 8606756 ZXHICIWUNWAYOS-UHFFFAOYSA-N 453.476 3.759 0 40 JHAB COc1cc(Br)c(CC(=O)N(C)CC(=O)Nc2ccccc2SC)cc1OC 8705720 PGRSQLYAUBJJAV-UHFFFAOYSA-N 467.385 3.828 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)c1 8726233 JMZWQHYWBHFYEX-UHFFFAOYSA-N 456.593 3.550 0 40 JHAB O=C(Oc1ccc(-c2nnco2)cc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8825341 SBAXNZAUAYBRSB-UHFFFAOYSA-N 481.452 3.762 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)N3CCc4ccccc43)cs2)cc1 8850530 GNNNWYOOMCQIJD-UHFFFAOYSA-N 466.588 3.964 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 8868172 ZYXGJLLWVDKLSV-GZPMEZDYSA-N 463.537 3.739 0 40 JHAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)C1=O 8879414 UGSHLKNKUVNHFB-UXWWRDMFSA-N 470.529 3.620 0 40 JHAB O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1c(Cl)cccc1C(F)(F)F 8953971 DVXJLWWRVZKVID-UHFFFAOYSA-N 453.804 3.710 0 40 JHAB Cc1nc(-c2ccc(CCNC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cc2)cs1 8987690 PTPCXHBHTIBVNT-QZTJIDSGSA-N 499.658 3.889 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(-n2ccnc2)cc1 9200790 HWQNXXXKJOJZQU-IBGZPJMESA-N 452.580 3.928 0 40 JHAB C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC2CCCCC2)n1C 9261028 LHDWVBVSTFGOJM-CYBMUJFWSA-N 480.432 3.610 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCc1ccc(N2CCCC2=O)cc1 9417344 YHNPHKKFIKXKEP-UHFFFAOYSA-N 484.585 3.865 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N2CCCC2=O)Cc2ccco2)cc1 9449871 PYOQIWBLSVRTRX-UHFFFAOYSA-N 467.547 3.544 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1COc1ccccc1 9461512 UGNOOVVMQCBURZ-UHFFFAOYSA-N 452.532 3.539 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 9491303 OTNSKPNOLTXGGW-UHFFFAOYSA-N 469.607 3.661 0 40 JHAB COc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)[nH]c2c1 9546175 GKNSMHRRAOMLPN-UHFFFAOYSA-N 474.608 3.785 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 9662577 FVLBSYRMCFZWFP-HSZRJFAPSA-N 493.585 3.660 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 9663967 QVSGLCHDTCEHGE-GOSISDBHSA-N 487.512 3.710 0 40 JHAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1c(-c2ccccc2)[nH]c2ccccc12 9790366 ULNBWUREEPUIIF-UHFFFAOYSA-N 461.543 3.664 0 40 JHAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(c3ncccn3)CC2)c(C)c1 9792545 NQFRBFTYTNXLGP-UHFFFAOYSA-N 499.644 3.706 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ncc(-c2ccc3c(c2)OCO3)n1C 9805822 IHRSWTNORBGJJS-NHCUHLMSSA-N 472.545 3.995 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c(c1=O)S[C@@H](C)C2 11726523 AEPSBGGNLGMAKN-NSHDSACASA-N 475.514 3.556 0 40 JHAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12521764 VNBJOSLWDNVJOI-UHFFFAOYSA-N 476.533 3.583 0 40 JHAB CNc1snc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12557706 ONEAFMIIFQDFDO-LBPRGKRZSA-N 472.489 3.533 0 40 JHAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)s2)cc1 12639039 TWVJUUONDOAOCH-UHFFFAOYSA-N 472.592 3.562 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 12758209 PVWYAJMILJAIFB-DCFHFQCYSA-N 473.529 3.595 0 40 JHAB COc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cc1Br 12780814 HBISLGRUHJPWJZ-UHFFFAOYSA-N 467.385 3.562 0 40 JHAB Cc1ccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1S(=O)(=O)N1CCOCC1 12781624 ASIRQNWMVGKUTJ-UHFFFAOYSA-N 484.574 3.658 0 40 JHAB COc1cccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N(C)C)c1 12819717 DPVQTPHGUIRCED-VGSWGCGISA-N 494.057 3.802 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)Nc1cccc2ccccc12 13038397 BOWUARXKBRZOPL-UHFFFAOYSA-N 493.507 3.683 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)cc1 13057232 OBIPLDWDINPNAS-UHFFFAOYSA-N 450.004 3.583 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1 13115590 MIBPTCOUNFSBQN-UHFFFAOYSA-N 498.590 3.933 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500672 SLFGHWIBSTZOOS-XMMPIXPASA-N 496.612 3.618 0 40 JHAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507031 BLKZIAMPTWOWJB-ZEQKJWHPSA-N 495.620 3.941 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 13670452 LYKWEWMCZPVPLO-UHFFFAOYSA-N 472.538 3.745 0 40 JHAB O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13678942 RCCMPKRCGZTKFU-UHFFFAOYSA-N 455.407 3.894 0 40 JHAB C[C@@H]1c2ccsc2CCN1C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 14167809 ACBIKHYSRAAZAS-FOIQADDNSA-N 482.631 3.930 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1 15972674 GMLSCHCUVBEPDH-YTEUAAESSA-N 490.563 3.952 0 40 JHAB COc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(COc3ccc(F)cc3)o2)n1 16617408 JDRHJGARXJHREY-UHFFFAOYSA-N 465.441 3.874 0 40 JHAB COc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc5c(c4)OCO5)no3)o2)cc1OC 16847003 XBUIQZLNEORTKX-UHFFFAOYSA-N 470.459 3.716 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3nnc4ccccn34)ccc2Cl)cc1 18124297 OUPHWLVKZDDCHV-UHFFFAOYSA-N 485.953 3.512 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC 18473095 MXWVAHXZUVNBIG-UHFFFAOYSA-N 491.569 3.690 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1)S(=O)(=O)c1ccc(C)cc1 19938036 MBILQBVXYQORGW-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19973153 GLZPDPIFQHWXRI-XMMPIXPASA-N 471.609 3.798 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)c1ccccc1 20456614 YFDBMKZDOUYLGK-GOSISDBHSA-N 498.580 3.568 0 40 JHAB C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 20466976 CKWSXWZKXOXGFA-CCDHNYAISA-N 463.622 3.956 0 40 JHAB biogenic,in-vitro CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)c(Cl)c1 20493089 CVQNJQHFBCZTKW-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c1 22569363 JEYFXAYXQDHAOK-GFCCVEGCSA-N 461.609 3.896 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)C2CCN(c3ccc(-c4ccc(OC)cc4)nn3)CC2)n1 23143164 GTYWYLINZGXKDS-UHFFFAOYSA-N 481.578 3.569 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccs2)c2ccc(CN3CCOCC3)cc2)cc1 23982722 FLZNDDPEVMPHOA-UHFFFAOYSA-N 499.658 3.678 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3cc(F)cc4c3OCOC4)nc2c1 24510601 KEEAVEVQMGVISX-GOSISDBHSA-N 486.521 3.660 0 40 JHAB O=C(OCc1cnn(Cc2ccccc2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 24749945 KRGHPKUEOHXDRT-UHFFFAOYSA-N 493.629 3.954 0 40 JHAB O=C(OCc1nc2ccccc2n1C(F)F)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 25552131 IGEIQJNVXRJVHT-CQSZACIVSA-N 455.417 3.563 0 40 JHAB CN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1cccs1 26113973 ZJPXJTOMXQVFKG-UHFFFAOYSA-N 459.568 3.675 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 31174085 YSAAPVCDLQBCOI-UHFFFAOYSA-N 479.549 3.630 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)nc(C(C)C)n1 32810188 NYHZQLNYBSVDNA-UHFFFAOYSA-N 460.600 3.879 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN(C)CC(=O)N(C)C3CCCCC3)[C@H](c3ccco3)C2)cc1 32916309 YDKWYTGPYGYLIM-QHCPKHFHSA-N 450.583 3.989 0 40 JHAB O=C(Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2ccccc21)NCc1ccccc1Cl 33170720 LHDLHWXVKSQLFS-UHFFFAOYSA-N 466.946 3.804 0 40 JHAB COc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc(OC)c1OC(C)=O 36360789 DOLJPZUPZYTYOV-ZDUSSCGKSA-N 457.874 3.690 0 40 JHAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)c2ccccc2O1 36408659 ZDYLLWPCUXAOFX-NBGIEHNGSA-N 484.512 3.717 0 40 JHAB CSCC[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 36569620 GCPBUHWMGWTUJA-CQSZACIVSA-N 486.040 3.594 0 40 JHAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 38754386 YOGCSYFLDOXQEG-UHFFFAOYSA-N 450.988 3.597 0 40 JHAB O=C(Cc1ccc(-c2nn3c(CC(=O)NC4CCCCC4)nnc3s2)cc1)NC1CCCCC1 41126971 NTJULRVRHXCJFF-UHFFFAOYSA-N 480.638 3.836 0 40 JHAB CCc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 49001743 VUAQMHGCKGVTPE-UHFFFAOYSA-N 499.658 3.760 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 58163357 QKCROBOPSKKCMV-IBGZPJMESA-N 467.566 3.826 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)n1 62001362 DQPGIZBXWJDRSX-AWNIVKPZSA-N 488.562 3.849 0 40 JHAB biogenic COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 62647235 UCPRBUHGDSPXCX-KRWDZBQOSA-N 488.009 3.835 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1 62739024 KTBMITCUCDCJPN-UHFFFAOYSA-N 482.968 3.920 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3ccccc3OC)c(=O)c21 64817279 GTMAJURCAILFFM-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1 64986394 XBNXBPUTYCZLNT-QHCPKHFHSA-N 486.977 3.930 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1cccc(Br)c1 67217925 CCTCSUCWXJWHLW-UHFFFAOYSA-N 474.311 3.754 0 40 JHAB Cc1cc2nn(CC(=O)N[C@H]3CCc4ccccc43)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226507 GQOXLBGHZMGNAG-IBGZPJMESA-N 467.451 3.689 0 40 JHAB COc1cccc(CNC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)c1 67289309 IQCUVHOGLWVUJH-UHFFFAOYSA-N 495.333 3.653 0 40 JHAB CCOC(=O)c1cccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC[C@@H]2CCCO2)c1 67293842 XMJSAVJNEFYCOO-ADKFBQBXSA-N 450.491 3.759 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4C)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 96295942 VBQBEGBSSXNDNY-XHHBKWMTSA-N 484.552 3.912 0 40 JHAB COCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(OC)c(OC)cc21 101018370 NMWJPEFZWXGMHA-ZPHPHTNESA-N 457.371 3.932 0 40 JHAB O=C(O)C12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2 101092746 RRCXMBPBWLMHDL-OMJMRFRJSA-N 457.914 3.792 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 102115362 FFRDWYPMUDMHGE-IRXDYDNUSA-N 462.527 3.700 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2 102972505 MRIIYRVGDFMLHH-KDGKYOGISA-N 485.625 3.734 0 40 JHAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223217106 FGMKXWGBMXRWKX-AREMUKBSSA-N 478.564 3.997 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)cc1 223250810 XWZWUIVNAJJAKP-XZOQPEGZSA-N 463.607 3.583 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCCCCC2)cc1OC 223350088 AZCALKXRYGVAIR-UZYVYHOESA-N 471.623 3.919 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223623363 HHCYXFUGNUMRIL-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 223768843 RUTLNQNVKWIYMV-UHFFFAOYSA-N 452.576 3.777 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224013318 GSCZJWWLIZNONE-INIZCTEOSA-N 469.003 3.651 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NCC(C)C)cc1 224480051 TYSAPCUOADXNQO-LJQANCHMSA-N 454.567 3.589 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 224704018 OQJYQDMEKYVTIV-OAHLLOKOSA-N 451.336 3.909 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224735115 RVNYNSYAZGOELY-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)ccc21 225183036 HQJPYGGKCRVAEJ-HNNXBMFYSA-N 477.583 3.822 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 225188937 QYVWFKHPGXUFRD-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB COc1ccccc1N(CCCC(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21)S(C)(=O)=O 225553409 IMUPQSPFLZESAR-LJQANCHMSA-N 460.596 3.968 0 40 JHAB O=C1CCCN1Cc1ccc(CNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 225651047 ULARLNDTXCAMHW-UHFFFAOYSA-N 450.608 3.922 0 40 JHAB Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)c4ccccc4)CC3)C2)n1 257276108 NSKDDOVFSZAYHH-MHZLTWQESA-N 463.626 3.674 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](CC(C)C)NC(C)=O)CC[C@@H]3O[C@H]21 257292177 QKHYVVNYGIYLPO-WJCQBFJRSA-N 458.599 3.712 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260885823 CLVOIMKUQGBEQA-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260933407 HXSFBQLEHVTHLK-NHCUHLMSSA-N 487.666 3.655 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261012196 UQJJNBPTNNOUNP-KNQAVFIVSA-N 491.629 3.622 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261028001 WSSUIIDYSPUEAV-SJORKVTESA-N 498.020 3.577 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1 408557317 GNBVLCUIAHOJBE-UHFFFAOYSA-N 484.574 3.876 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1 408584711 UBGVALUPAWSPOY-UHFFFAOYSA-N 476.595 3.904 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408612085 YHNQVHHTMPZADZ-SFHVURJKSA-N 454.548 3.970 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)c(OC)c1 408663933 PTJMBVRLQPYAKA-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408680370 YMMQZXVBFHHNBG-UHFFFAOYSA-N 458.511 3.639 0 40 JHAB Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409060468 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CCOc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCC(=O)N1CCOCC1 9508700 KRFWSNMNLDKJCC-CSKARUKUSA-N 495.601 3.670 0 40 JHAB CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)nn1 9572669 FDGBGEBNCQWYSF-UHFFFAOYSA-N 458.348 3.655 0 40 JHAB O=c1[nH]c(CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)nc2ccsc12 9579168 ZEMVMMFWYAPHQP-UHFFFAOYSA-N 462.578 3.593 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2ccc(Br)s2)c(=O)[nH]c1=O 9592516 LBEOWYLDMKUFDP-VQHVLOKHSA-N 493.383 3.583 0 40 JHAB O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ncc(Cl)c(Cl)c1Cl 9635162 VXUICHMCLIHPFT-LBPRGKRZSA-N 483.801 3.547 0 40 JHAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ncnc3ccccc23)CC1 9821176 ZQWQPIZBIBXILO-UHFFFAOYSA-N 456.877 3.813 0 40 JHAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl 9831238 OTASBRMPIVYOOU-UHFFFAOYSA-N 471.948 3.995 0 40 JHAB COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1 9973879 HKRJNGDDZWTREA-DHIUTWEWSA-N 491.496 3.786 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974154 AVXHWQPDZDZGCM-KBPBESRZSA-N 479.002 3.537 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)Nc2cccc(Br)c2)ccc1N1CCCC1 10009878 LISNYNXCOWYUHU-UHFFFAOYSA-N 466.401 3.990 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1cccc(C)c1 10301156 MQDBLECSGDOOHM-UHFFFAOYSA-N 482.558 3.552 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccncc4)[C@H]3C2=O)cc1 11582553 NTOSEPWAYNONFU-FSSWDIPSSA-N 463.877 3.711 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCc3ccccc3)c12 11696236 XQABZAVJKGVSHY-SFHVURJKSA-N 480.615 3.800 0 40 JHAB CN1C(=O)N[C@H](c2ccc(OC(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139931 UDYDMJVXEOHVTJ-OGHNNQOOSA-N 450.385 3.796 0 40 JHAB O=C(COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccccc1)Nc1ccc(Cl)cn1 12376568 WFNICVHFAPAKJD-FQEVSTJZSA-N 483.977 3.949 0 40 JHAB O=C(NC1CCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 12475464 HENSGGXSVOKLEW-VWLOTQADSA-N 487.516 3.586 0 40 JHAB O=C(CCc1ncc(-c2ccccc2)o1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12526527 KHVQRVJNKBPFGC-UHFFFAOYSA-N 462.550 3.586 0 40 JHAB O=C(CSc1nc(-c2ccccc2O)nn1CC(=O)N1CCCCC1)Nc1ccc(F)cc1 12714893 ACCKRGOYEWHASI-UHFFFAOYSA-N 469.542 3.533 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2nnnn2C2CCCCC2)N2CCCCC2)cc1 13021895 SZKJLBNEEFYYCL-OAQYLSRUSA-N 458.632 3.622 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)C2=O)c1 13138949 SHJIZNOPUSZOFF-GTJPDFRWSA-N 450.322 3.646 0 40 JHAB CCn1c(SCCOc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 13155234 QACMBIGBYRIVIC-UHFFFAOYSA-N 458.609 3.921 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13498920 BXNIYYOAROFOCU-XMMPIXPASA-N 480.613 3.836 0 40 JHAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3cc(C)ccc3C)CC2)cc(OC)c1OC 13504043 KUXOVMMSXRFSLI-DEOSSOPVSA-N 494.640 3.982 0 40 JHAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506095 YUQNKWHYNCNZLV-HSZRJFAPSA-N 495.557 3.633 0 40 JHAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)Cc1nc(-c2ccc3c(c2)OCCO3)no1 13607197 XJANBXJTUGBIHC-UHFFFAOYSA-N 463.515 3.899 0 40 JHAB C[C@H]1CCCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)C1 13648940 NTDCFHTUHOKUGV-INIZCTEOSA-N 451.386 3.903 0 40 JHAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 15102287 ATQWEBTZWQUYMW-OAQYLSRUSA-N 495.620 3.816 0 40 JHAB COc1cccc(OCC(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c1 15781075 SRBWSDOSKBMUFD-OAQYLSRUSA-N 463.552 3.914 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 16506505 GGTFCUXXJNPSNQ-UHFFFAOYSA-N 455.624 3.777 0 40 JHAB COc1ccc(/C=C\C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccccc4)c3n2)cc1OC 17011745 FNSRAILXFXJMQH-BENRWUELSA-N 497.515 3.684 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18127327 DNXXZHCPMYZUJT-DPLHUUCSSA-N 460.486 3.764 0 40 JHAB CCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)cc1 18600677 PQWQMLQUBYTXRR-MAUKXSAKSA-N 463.577 3.549 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)Nc1cccc2nsnc12 19078206 QCSLNVUXYYUOSJ-UHFFFAOYSA-N 492.900 3.941 0 40 JHAB Cn1c(CN2CCN(c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)nc2ccccc21 20622219 KFCGXZIQGOVYER-UHFFFAOYSA-N 461.591 3.696 0 40 JHAB CC[C@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22253856 NIAAGNKJPPBBHL-AWEZNQCLSA-N 454.976 3.852 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)Oc2ccccc21 22525636 CIEMFEHRUWMRPJ-SFHVURJKSA-N 475.419 3.570 0 40 JHAB CC[C@H]1CCCCN1C(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22912492 WSPGGWRYLVPZLM-KRWDZBQOSA-N 474.955 3.706 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 24497485 WMACTWBMUCIFGJ-UHFFFAOYSA-N 471.561 3.505 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 24710399 MYUWWPYMOUDNBB-UHFFFAOYSA-N 470.378 3.770 0 40 JHAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 24842152 PIBPPGUYEQYHMI-HSZRJFAPSA-N 454.523 3.621 0 40 JHAB 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O=C(NCc1ccc(OCC(F)(F)F)cc1)C(=O)NCc1ccc(OCC(F)(F)F)cc1 32936010 HCRYSCGSBDHYBN-UHFFFAOYSA-N 464.362 3.501 0 40 JHAB C[C@@H]1Cc2cc(Br)cc3c(=O)c(C(=O)N4CCN(c5ccccc5F)CC4)cn1c23 33089230 YTUFLSOEZUFQKK-CQSZACIVSA-N 470.342 3.983 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1C 33707876 SKFCLQLZKAJDJW-UHFFFAOYSA-N 484.530 3.649 0 40 JHAB CN1CCN(C(=O)c2nn3c(c2Br)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)CC1 38177092 WATDLIQOTMANPR-KGLIPLIRSA-N 472.309 3.694 0 40 JHAB COc1cc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)ccc1O 39427849 KBYQLPAZMCAGRS-HXUWFJFHSA-N 471.901 3.591 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4)cc3)CC2)cc1 40717904 FIELNTDPHRGGGQ-UHFFFAOYSA-N 474.586 3.784 0 40 JHAB CC(C)Cn1cnc2nc(CSc3ccc(NC(=O)COc4ccccc4F)cc3)cc(=O)n21 41089827 OPMNSKNJSKLLJK-UHFFFAOYSA-N 481.553 3.996 0 40 JHAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 44847992 XYDKJSTZYWKBHM-UHFFFAOYSA-N 476.470 3.527 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 46644714 XMPLLMWEMRIEAX-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB CCOc1ccc2sc(NC(=O)Cn3c(C)cc(C)c(S(=O)(=O)c4ccccc4)c3=O)nc2c1 67255300 RYEHIRPRFVVNIY-UHFFFAOYSA-N 497.598 3.945 0 40 JHAB COCCn1nc([C@@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)n(C2CC2)c1=O 77150678 KDMCKUUNVVIZLM-GOSISDBHSA-N 473.017 3.898 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 223653955 KOMGQWNLAORZHF-QFIPXVFZSA-N 462.612 3.733 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223699891 HGPYRXOPUACLJX-UHFFFAOYSA-N 450.576 3.865 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)cc1 223920510 SYHPKPNHXSHHSX-UHFFFAOYSA-N 474.966 3.983 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224253844 RGEXCAWXPCNLHY-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 224865906 SFTWIFPQNGIDBV-UHFFFAOYSA-N 462.465 3.586 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225175966 UCJGVYWXLXGVNY-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)s2)cc1 225850267 RZNYHALTHWNFEA-UHFFFAOYSA-N 487.390 3.925 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260761347 TZMPFINCYCMFCM-LJQANCHMSA-N 494.057 3.665 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 260781837 IXHKYWWESNOOKO-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c1 408586286 AYYOTDSCFJOCMV-UHFFFAOYSA-N 482.558 3.781 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1Cl 408589391 HIGZQCKOAYCHRS-UHFFFAOYSA-N 452.960 3.849 0 40 JHAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCc2ccccc2C1 408591425 MGKKCMYUOSLZEM-UHFFFAOYSA-N 462.571 3.710 0 40 JHAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I 409013532 BCJJBULORZHRAS-RIYZIHGNSA-N 475.304 3.678 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 409026218 JFKGOTUSUWCDNL-UHFFFAOYSA-N 499.416 3.990 0 40 JHAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCC(=O)O 409068811 IRNOENUSWUEESM-LHHJGKSTSA-N 481.686 3.672 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)c1 409153731 DWARMAKFUUWIBS-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB COc1cc([C@H](CC(=O)N[C@@H](c2ccccc2)c2nccn2C)c2oc(C)cc(=O)c2O)ccc1O 524729232 KOAVGZXQBYROCP-CYFREDJKSA-N 489.528 3.529 0 40 JHAB biogenic CC(C)C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574499 YKWKRTWDBWCVHG-UHFFFAOYSA-N 464.610 3.989 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCCN(C)CC3)cc2Cc2cccc(c2)C1 643579573 AQAWWINFBHVDTR-UHFFFAOYSA-N 479.665 3.922 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)N[C@H](C)[C@H]2CN(C)CCO2)ccc1Cl 1667501702 XCHWVZLCMBNETD-VGOFRKELSA-N 458.990 3.843 0 40 JHAB COc1cccc(NC(=O)N2CCN3CC(=O)Nc4cc(-c5ccccc5)ccc4OC[C@@H]3C2)c1 1772594547 KSBKTUJYDNINHE-QFIPXVFZSA-N 472.545 3.911 0 40 JHAB COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC 2060993657 AZENLGVBYZPTCJ-AYLUNBTKSA-N 463.571 3.956 0 40 JHAB CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2133644 ZIVZJOWPSQQQRQ-JLCFBVMHSA-N 478.501 3.512 0 40 JHAB biogenic COc1ccc(CNC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1OC 3417454 RXHPEMURFPFCSG-UHFFFAOYSA-N 460.865 3.827 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC 6283144 RZBSSFRYWRGCFS-MWTRTKDXSA-N 466.586 3.858 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCc2ccccc21)OCO3 6446893 BOGXGGYCSBVUSR-QHCPKHFHSA-N 456.506 3.511 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2cccs2)cc1 8384221 SHMXNEITAYAODU-IBGZPJMESA-N 463.511 3.742 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2cc1OC 8586289 CLUIEZZJGGDIBJ-DEOSSOPVSA-N 492.555 3.685 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1 8603527 QMPVZMMYSFOQQT-UHFFFAOYSA-N 494.500 3.649 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)C(C)C)c1 8685288 NEZVXQGPXYPDSG-QHCPKHFHSA-N 456.539 3.764 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN[C@H](c2ccccc2)c2cccs2)CC1 8734759 UTFUBLNFKWORCV-HHHXNRCGSA-N 476.646 3.827 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)cc2C1=O 9129345 PLKVJXCQXRNJHR-UHFFFAOYSA-N 481.549 3.591 0 40 JHAB COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC 9142335 NZHVKTMHGWOSEE-UHFFFAOYSA-N 457.533 3.725 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1nnc(-c2ccccc2)o1 9327624 YGVSBXQJYAMGAS-UHFFFAOYSA-N 464.551 3.621 0 40 JHAB O=C(NCCc1ccc(OC(F)F)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9464622 FOHYDESVQDULKN-UHFFFAOYSA-N 452.523 3.825 0 40 JHAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)c2ccccc21 9504930 FIFZBVKRXWCQRG-LJAQVGFWSA-N 492.579 3.691 0 40 JHAB CCOc1ccc(-n2c(SCCNC(C)=O)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 9515116 UBIPEJBIXPBCFC-UHFFFAOYSA-N 472.567 3.587 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cccc(C)c2C)c2ccccc21 9519559 BTXIQDDBKQICKX-UHFFFAOYSA-N 455.580 3.539 0 40 JHAB C[C@@H](NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1 9569069 BHJCKBKAJHYIJV-CQSZACIVSA-N 453.955 3.647 0 40 JHAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9666286 LNIQHOUJUKDMAN-KRWDZBQOSA-N 478.596 3.733 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(Cl)s1 9761743 VMFJEOJFVKWCOA-UHFFFAOYSA-N 475.331 3.545 0 40 JHAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)n2)cc1 9844557 WETGDWGGMFIBHK-UHFFFAOYSA-N 487.887 3.570 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 9862772 ALTRYJABTJLMDG-AREMUKBSSA-N 492.601 3.564 0 40 JHAB CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(I)cc2C)cc1 9961560 GQGXFHTWOSZJCI-UHFFFAOYSA-N 483.302 3.949 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2cc(Cl)ccc2OC)cc1OC 10541418 DSVKKFAAKJKBSV-MRXNPFEDSA-N 497.013 3.820 0 40 JHAB Cc1cc(C(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)c(C)n1CCc1cccs1 10912236 NTERNWCEZCOWPL-UHFFFAOYSA-N 451.470 3.571 0 40 JHAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1cc2c(cc1Cl)OCCCO2 11450979 ZHGBJHAUBKSRRW-UHFFFAOYSA-N 453.808 3.812 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 12481045 ZBHWZXLEQOJBIU-INIZCTEOSA-N 484.963 3.609 0 40 JHAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)on2)cc1 12767543 JUBYEOGUIBURCQ-UHFFFAOYSA-N 481.496 3.876 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)C(C)C)c1 12781650 LHZJCRYMFZAYGD-FCHUYYIVSA-N 461.990 3.531 0 40 JHAB CN(CC(=O)Nc1c(Cl)cccc1C(F)(F)F)CC(=O)N1CCN(Cc2ccccc2)CC1 12795470 CAITXSNVWMRNEY-UHFFFAOYSA-N 482.934 3.574 0 40 JHAB CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OCC 12816761 GVSMMLAXPJESQM-UHFFFAOYSA-N 460.596 3.631 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1C 12910954 WDNACOVVSKSYAS-IBGZPJMESA-N 496.585 3.941 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 12984887 MSZXFZQWMLGZGM-MRXNPFEDSA-N 497.539 3.837 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccccc3NCCO)c2C)cc1OC 13039231 XVEGNAZWBCRPKL-UHFFFAOYSA-N 480.561 3.809 0 40 JHAB O=C(NCCOc1ccccc1F)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 13126520 PEPDTHVSPDKHIE-UHFFFAOYSA-N 486.521 3.597 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)o1 13506621 WWVCBCQTFVUUIY-HSZRJFAPSA-N 467.497 3.883 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1)Nc1ccc(Cl)cc1 13579047 HGUAOLRXNVISFD-OALUTQOASA-N 456.882 3.741 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3cccc(Cl)c3)C2)cc1 13681459 JNDCITXXYCIKEA-SFHVURJKSA-N 483.055 3.799 0 40 JHAB COc1ccc(CCC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)s2)cc1 13944633 WLMZMJFHYZJQPZ-MRXNPFEDSA-N 452.536 3.647 0 40 JHAB O=S1(=O)CC[C@@H](N2CCN(c3cc(-c4nc5ccccc5s4)c4ccccc4n3)CC2)C1 14112724 NJXBKVZNONONLT-QGZVFWFLSA-N 464.616 3.821 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 14124356 CRFFHMKBGAHLBI-MNEFBYGVSA-N 475.590 3.760 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 14128704 PADNFNXKTZXNAK-QGZVFWFLSA-N 470.624 3.513 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(-c4csc(C)n4)c3)C2=O)cc1 14168318 JGLCBDNUSGZLKT-HSZRJFAPSA-N 450.520 3.533 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccccc2)cc1 14233581 GRLIJLHGBVABKZ-LJQANCHMSA-N 466.559 3.839 0 40 JHAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(C(N)=O)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1 14830553 RJXMFLZFHXWAET-UKILVPOCSA-N 473.529 3.926 0 40 JHAB CN(Cc1ccccc1Br)C(=O)CCNC(=O)c1ccc(Br)cc1 15380071 QZNBHFXBHKOYIK-UHFFFAOYSA-N 454.162 3.990 0 40 JHAB CCn1c(=O)n(CC)c2cc(Nc3nc4ccccc4c4nncn34)c(Br)cc21 16162782 YAVKFMWOMBCIBE-UHFFFAOYSA-N 452.316 3.940 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(Br)cc1 16428266 HVSZNQNBFNUZQD-UHFFFAOYSA-N 453.358 3.688 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Br)cc1Cl 16692735 XRHHFYCEYXALEV-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)nc2O)cc1 17271359 LZENRMRMAHUGAA-UHFFFAOYSA-N 489.594 3.905 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCc2ccccc2C1 19499597 PRHKOZQJAQETAB-QHCPKHFHSA-N 472.549 3.536 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19972946 AXYJWWUBFHLGEU-XMMPIXPASA-N 489.599 3.883 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898414 BMVPZRHHWYNXPT-UHFFFAOYSA-N 483.634 3.930 0 40 JHAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc1 21266428 SNQUDQYETMEMJS-NSHDSACASA-N 453.446 3.685 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 21607029 QNAVDGLLYPXVKQ-GFCCVEGCSA-N 470.831 3.902 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2cc1Cl 21848770 NGFVICLAQYVACC-UHFFFAOYSA-N 467.374 3.915 0 40 JHAB Cc1cccc(C)c1-n1c(S[C@H]2CCCCNC2=O)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 22201872 HXUZOYVLVANTMV-FQEVSTJZSA-N 499.662 3.562 0 40 JHAB CCCNC(=O)CSc1nnc(SC[C@H](O)COc2ccccc2C(C)(C)C)s1 22327659 JJWGOBAZSUHMSZ-CQSZACIVSA-N 455.671 3.986 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(F)cc2)cc1OC 22539616 XDACTWVEBDXVIR-VGOFRKELSA-N 486.565 3.610 0 40 JHAB COc1ccc(-c2nn3c(SCC(=O)Nc4c(C)cc(C)cc4C)nnc3nc2O)cc1 22720601 OTTQQHDAXOFSLQ-UHFFFAOYSA-N 450.524 3.557 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@@H](c2ccccc2)c2nccn2C)nn1-c1cccc(C(F)(F)F)c1 23043372 GJJQZUGNTRZPQV-FQEVSTJZSA-N 467.451 3.813 0 40 JHAB O=C(OCc1cc(Cl)c2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 26684692 DWGZAGUAOBBGKB-UHFFFAOYSA-N 487.908 3.534 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1OC 28208978 BMBKZDRFVRWQCG-UHFFFAOYSA-N 460.577 3.980 0 40 JHAB CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@H]1CCCc2ccccc21 32555074 WAUGBFIJLNKWHW-YADARESESA-N 457.477 3.591 0 40 JHAB CC(=O)c1cccc(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640427 PHTWGWRMMOEFRS-RTBURBONSA-N 452.960 3.957 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]3c3nnc4ccccn34)c2)cc1 32809037 WCGXQFTZQAJWRT-QFIPXVFZSA-N 491.573 3.540 0 40 JHAB CC1CCN([C@@H](CNC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c2cccs2)CC1 32819252 QDCAFQMYZWGAMQ-SFHVURJKSA-N 450.564 3.794 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937122 WTRZEZJXCXNHMB-ISKFKSNPSA-N 473.581 3.551 0 40 JHAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)NCc4ccccc4Cl)N=C3O)CCOCC2)cc1 36575827 ZCQBNHREMCJKOM-JOCHJYFZSA-N 499.995 3.618 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3C)cn(CC(=O)NCc3cccs3)c12 39556470 CDIYTSGDJYVLAH-ODLFYWEKSA-N 452.605 3.611 0 40 JHAB COc1ccc(C2=NN(C(=O)CN(Cc3ccc(C(N)=O)cc3)C3CC3)[C@@H](c3ccco3)C2)cc1 40059783 VERHDIODRVVSDX-XMMPIXPASA-N 472.545 3.729 0 40 JHAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)c2cccs2)c(C)c1 40161882 HVXISGOAJAJFCB-UHFFFAOYSA-N 486.571 3.588 0 40 JHAB CCOc1cccc(-c2noc(Cn3c(=O)n(Cc4cccc(OC)c4)c(=O)c4sccc43)n2)c1 48986293 LWZRETIOXZIESJ-UHFFFAOYSA-N 490.541 3.779 0 40 JHAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4Cl)CC3)=C2C(=O)OC)cc1 57415257 ASHWDIHTFQBIDK-HSZRJFAPSA-N 468.985 3.506 0 40 JHAB C[C@H]1Cc2cc(-c3csc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc2N1S(C)(=O)=O 58161031 ZCYLCOIDTSDWIU-HNNXBMFYSA-N 478.640 3.578 0 40 JHAB CC(=O)N(c1nc(/C=C/C(=O)N2CCN(C(=O)OCC(C)C)CC2)cs1)c1ccccc1F 58163213 MPOBWCUEJIWFOL-CMDGGOBGSA-N 474.558 3.917 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1OC 67322887 LZZQZEKICYSXDI-UHFFFAOYSA-N 488.342 3.566 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)C[C@@H](C)O1 69326052 YHZZJWHWEQJDEJ-IAGOWNOFSA-N 476.554 3.948 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)C1 72314392 KXSLAACGANOXSE-HSZRJFAPSA-N 469.588 3.988 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCc2ccccc2C1 216326039 NWBWOUCHNHRARR-UHFFFAOYSA-N 477.424 3.576 0 40 JHAB COc1ccc(N(CCCC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 216441820 OQIIHYSGOZKZMW-UHFFFAOYSA-N 485.002 3.571 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC 222541848 IPZRLMBFDDKWGD-QFIPXVFZSA-N 450.510 3.599 0 40 JHAB C[C@@H](C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222719929 PNXCCYYGWRYOAY-AWEZNQCLSA-N 492.548 3.783 0 40 JHAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)cc1 222928766 YNLJLASXIUDEDG-FQEVSTJZSA-N 464.537 3.989 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223054626 OSLUFXSRXQFPQI-DEOSSOPVSA-N 487.666 3.657 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223173875 PFOUHMDRIYYTFD-HNNXBMFYSA-N 458.486 3.989 0 40 JHAB C[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223653177 BIWOYSRHSGNSIR-OAHLLOKOSA-N 454.539 3.612 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223726094 YNJFLLODSXDQLV-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 224096493 KTGTYDMORONOBB-RUZDIDTESA-N 493.629 3.825 0 40 JHAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 224626653 GPIJYTDSCSSVKL-HXUWFJFHSA-N 494.373 3.656 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(F)cc1)S(C)(=O)=O 224677664 YZBOUPMEQXZQFX-HSZRJFAPSA-N 461.603 3.673 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCCC4)c3)CC2)cc1 224704002 WUDAYTJBYLPYIV-UHFFFAOYSA-N 469.651 3.698 0 40 JHAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225313635 RXVBSNUJIRCYDP-QHCPKHFHSA-N 458.624 3.713 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225504126 MYIGWDRYCXKNPB-DENIHFKCSA-N 491.629 3.622 0 40 JHAB Cc1ccccc1[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 225560918 SJYLCGJOSLDNHA-DEOSSOPVSA-N 450.560 3.535 0 40 JHAB CC[C@H](NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225716572 NASLQVQOMNNUSL-FQEVSTJZSA-N 464.584 3.526 0 40 JHAB CCOC(=O)C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)OCC(F)(F)F)c1ccc(OC)cc1 245235631 MLNVPPKKXPKQQD-KURKYZTESA-N 459.461 3.718 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(C)=O)c2)C1 408562665 RGZBPFJDULCAKL-MRXNPFEDSA-N 450.944 3.591 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408646634 VWUCEJZBYHNYJO-KLCOADPKSA-N 472.541 3.797 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1Cl 408657200 GSWHENGNRFRMKQ-KDIGXEEGSA-N 464.905 3.755 0 40 JHAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 408660530 ABIOXEMPTLVGAR-UHFFFAOYSA-N 461.312 3.861 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 408713747 RXWRCVJOCKAWPM-ZDUSSCGKSA-N 460.449 3.893 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)c1 409170489 VXXGGUDCXAIGOY-UHFFFAOYSA-N 485.585 3.812 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Br)c1O 409219411 QEARIHAZUNOKKW-WWNSAXIVSA-N 458.330 3.931 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)c1 409257205 OYQVOEWFOWAXJG-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2)c(OC)c1 409324626 UMNNFIMGYWEGPX-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C)ccc3OC)C2)cc1Cl 409393863 YSRSWENPVBRHKG-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB Cc1cccnc1C(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559736 IDIXDORTBWTJOO-QHCPKHFHSA-N 494.636 3.794 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 638919 AKYIRLFFPLUXFN-RQZCQDPDSA-N 462.861 3.523 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C 1224475 JNQPKYFZYJZTQU-OAQYLSRUSA-N 479.602 3.929 0 40 JHAB Cc1c(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c(=O)n(-c2ccccc2)n1C 2629333 KXHPLIWLYQXBBE-UHFFFAOYSA-N 499.394 3.763 0 40 JHAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 2690372 CPMUOJIZURHHFA-UHFFFAOYSA-N 476.510 3.510 0 40 JHAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)NC[C@@H]1CCCO1 2720900 VXWPIRGFNQYBSE-INIZCTEOSA-N 468.966 3.908 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1 3303511 XOYKVLSHAIDMPF-JOCHJYFZSA-N 452.532 3.748 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OC[C@H]2CCCO2)cc1 4647234 RFCJYCSOTDFIKE-GOSISDBHSA-N 459.549 3.754 0 40 JHAB Cc1ccc(C)c(N2CCN(C(=O)CCc3nnc4n(CC(C)C)c(=O)c5ccccc5n34)CC2)c1 8604899 DYNFTFVQRMLTIN-UHFFFAOYSA-N 486.620 3.598 0 40 JHAB COC[C@H](C)n1c(SCC(=O)Nc2ccc(N3CCCC3)cc2)nc2ccccc2c1=O 8707009 PZOYXPKNYHWARB-KRWDZBQOSA-N 452.580 3.935 0 40 JHAB COc1cccc([C@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)c1OC 8789292 FGURMLUCDYRTCJ-WINIVTDRSA-N 461.562 3.873 0 40 JHAB biogenic CCSc1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)n1 8867340 KPJNVWBSNUOXMV-CQSZACIVSA-N 460.408 3.725 0 40 JHAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(S(=O)(=O)c3ccccc3)n2)cc1 9130213 ZMNIUQSUVZENOO-UHFFFAOYSA-N 479.562 3.757 0 40 JHAB NC(=O)c1nc(-c2cccc(Br)c2)nc2c1[nH]c(=O)n2-c1ccc(Cl)c(Cl)c1 9346564 VSTBTNQCCRFCDX-UHFFFAOYSA-N 479.121 3.944 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 9378218 DNBFJNUPTDZJLV-UHFFFAOYSA-N 491.617 3.707 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 9562005 WXDSUBCUOASXIB-SCTDSRPQSA-N 486.590 3.740 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1cc(F)ccc1F 9583655 UTAGZHDRKZQZHZ-UHFFFAOYSA-N 472.897 3.588 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)NCC(F)(F)F 9631083 JOKDGKRGVYKAHQ-QGZVFWFLSA-N 464.513 3.939 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 9728621 VZLQEUNQDPPXNB-AREMUKBSSA-N 476.602 3.946 0 40 JHAB CCn1c(SCc2cc(Cl)c3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 9731489 BXFNDOAUDTYDKR-UHFFFAOYSA-N 453.973 3.811 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 9737476 USLXZKOUEXRXJY-VWLOTQADSA-N 459.527 3.967 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)c(OC)c1 9743856 ZVMABKIFDVDATC-UHFFFAOYSA-N 451.574 3.740 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1Cc1ccc(F)cc1 9796335 JLQBQSPNCGWUPI-AREMUKBSSA-N 477.492 3.671 0 40 JHAB CN(Cc1c(F)cccc1Cl)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 9836293 DJLUOQIOLVPJFC-UHFFFAOYSA-N 470.858 3.811 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc4c(cc3C(=O)O)OCCCO4)cc2)cc1 9874888 HSRGKNUELUDJIZ-UHFFFAOYSA-N 496.541 3.932 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 9892726 GUDCEUFSVPUWHF-UHFFFAOYSA-N 480.348 3.709 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](NC(=O)c1ccc(F)cc1)C(C)C 9934524 MHUITTSEGQPRHK-HXUWFJFHSA-N 499.568 3.993 0 40 JHAB C[C@@H](O)Cn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2ccc(Br)cc2c1=O 9949028 DWIKYKXYHDFHJD-ZIAGYGMSSA-N 488.407 3.610 0 40 JHAB Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)NC[C@H]2CCCO2)n1-c1ccccc1 9953258 VAXOXCYIVHZASE-UYAOXDASSA-N 452.580 3.931 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1C(=O)NCc1ccccc1 10275816 HZUPGFQJGVUQEV-UHFFFAOYSA-N 486.572 3.611 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(C)n1Cc1ccc(F)cc1 10695753 IVQPDJKRFCBCRX-YHAMSUFESA-N 483.540 3.519 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 11497597 XJYVQWMYZPGFLK-UHFFFAOYSA-N 484.917 3.576 0 40 JHAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)N3CCc4ccccc4C3)nc2s1 11774734 QDQXIOZTYQPSDZ-UHFFFAOYSA-N 457.621 3.734 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(Cc2ccncc2)CC1 12543331 QTSIXSBPVAOOGW-UHFFFAOYSA-N 488.592 3.905 0 40 JHAB O=C(Nn1cnc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 12548036 PNEPLVXKSPUKSC-UHFFFAOYSA-N 471.336 3.984 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12548464 PVBWDEMXVMJFLZ-UHFFFAOYSA-N 469.538 3.541 0 40 JHAB CCc1cccc(NC(=O)C2CCN(C(=O)CSc3nnnn3-c3cc(C)ccc3OC)CC2)c1 12549488 HZKMJMUTAQURIT-UHFFFAOYSA-N 494.621 3.511 0 40 JHAB CCCn1c(CCC(=O)Nc2ncccc2C)nc2cc(S(=O)(=O)N(CC)CC)ccc21 12629408 OLIZMLPZDBHBHR-UHFFFAOYSA-N 457.600 3.752 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)N(C)C)cc1 12799031 IKZUBKBOBRDXQC-AREMUKBSSA-N 493.629 3.869 0 40 JHAB COC(=O)Cn1c(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O 12821314 YDNHAEXAJVPZHV-LBPRGKRZSA-N 465.453 3.708 0 40 JHAB CN1C(=O)[C@H](C(c2ccc(F)c(F)c2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12822472 DAIMXBDQTQXNJI-DHIUTWEWSA-N 474.463 3.999 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1F 12870576 JUQDONDVFNVSCP-UHFFFAOYSA-N 461.540 3.995 0 40 JHAB COc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1OC 12948277 NWNYCARBMJJGMK-MHZLTWQESA-N 471.513 3.822 0 40 JHAB CCc1nnc(NC(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c(C)c2)s1 12983588 KVOYWGGBAXMLOY-UHFFFAOYSA-N 474.608 3.950 0 40 JHAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CSc2nnc(C3CC3)n2C2CC2)c2ccccc2N1 13004166 NFIMTLZJEMUJKR-HNNXBMFYSA-N 451.474 3.889 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3nc(C)n(-c4ccccc4)c3=S)CC2)c(C)c1 13073623 RFUFQMMCXJUUOG-UHFFFAOYSA-N 471.652 3.601 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc(Br)cc1 13572427 ZYPMQDYXPQGRIY-HIFRSBDPSA-N 463.422 3.931 0 40 JHAB CCOc1ccc(-c2ccc(N3CCN(C(=O)c4ccc(Br)o4)CC3)nn2)cc1 13657914 MJWQHXULGGCDOE-UHFFFAOYSA-N 457.328 3.860 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13678458 GKFCZXNSHGKRLS-QHCPKHFHSA-N 450.516 3.625 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1 14129448 VWDJGOIXTXEQSF-QHCPKHFHSA-N 498.543 3.744 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCSc3ccc(F)cc3)CC2)cc1 14242718 BXHUESMIPIFTRO-UHFFFAOYSA-N 466.600 3.534 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4ccccc4s3)c2)C[C@@H](C)O1 15022673 OGIJEGQTJQKYOD-CHWSQXEVSA-N 465.984 4.000 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(Cl)cc1 15767572 RVZHGZRQTBERSO-UHFFFAOYSA-N 453.892 3.823 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(OC)c1 15830561 MCSRQIOVBNOLHO-VGOFRKELSA-N 476.570 3.607 0 40 JHAB O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 16047627 FLQGWBPWBJJTPX-UHFFFAOYSA-N 477.340 3.536 0 40 JHAB CCN(C(=O)[C@@H](C)OC(=O)c1oc2ccccc2c1COc1ccccc1)[C@H]1CCS(=O)(=O)C1 16866042 HDQZWSJXOHPWJC-MSOLQXFVSA-N 485.558 3.593 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccc(F)cc3)c12 16993154 KTXTWOYCSIARPT-QGZVFWFLSA-N 484.578 3.897 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(C)s2)cc(NC(=O)CSc2nnc(C)s2)c1 18190860 PLWQTEXESNIQSQ-UHFFFAOYSA-N 466.639 3.776 0 40 JHAB CCn1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)nc2ccccc21 18232889 JFCMIKOJYKNDIS-IAGOWNOFSA-N 470.595 3.984 0 40 JHAB COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 19822749 MSQHRRMYCKOLAA-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccnc4)CC3)cc12 20083469 LJNLTYRPXJFJRZ-SANMLTNESA-N 498.635 3.549 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)Cc2cccs2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463324 WJRNATFUDPPKLZ-PMACEKPBSA-N 473.614 3.581 0 40 JHAB biogenic,in-vitro O=C(COC(=O)c1ccccc1Br)COC(=O)c1ccccc1Br 20749047 CQEYXHKEQAKKIC-UHFFFAOYSA-N 456.086 3.795 0 40 JHAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc(C)c1 20801565 PWKUDDAUAZEOHO-RTWAWAEBSA-N 488.510 3.542 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3c(C)nn(-c4ccccc4)c3Cl)ccc21 22038377 RXJZOVYAWCHDPE-UHFFFAOYSA-N 487.965 3.586 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NCc1ccc(Cl)cc1Cl 22252544 IYLXBGIFOSXZNM-UHFFFAOYSA-N 461.367 3.727 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 22575190 WLPDOXMCLAUZNV-UHFFFAOYSA-N 465.398 3.799 0 40 JHAB C[C@H](C(=O)Nc1ccccc1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22917389 ZAMFXAOQYCZMFV-OAHLLOKOSA-N 468.907 3.942 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1OC 22929390 CARNRNMYCTYGAG-RUZDIDTESA-N 480.588 3.527 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC[C@H]1CN(CC(C)C)CCO1)n2CC 23866368 OVTNGSWOTAHZTP-GOSISDBHSA-N 468.689 3.536 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCc1ccccc1CN1CCOCC1 23908530 DXFQERDXOHOQON-UHFFFAOYSA-N 452.986 3.964 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 24167067 KMCMTDPAJIAMQQ-UHFFFAOYSA-N 468.907 3.578 0 40 JHAB Cc1ccc(N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1ccccc1F 24989394 KPVNIPCKCIGHIA-MRXNPFEDSA-N 485.537 3.780 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCc4ccccc4C3)nc2c1 25133077 MKVDEPATPTWVHZ-UHFFFAOYSA-N 489.553 3.501 0 40 JHAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1cccc(OCc2csc(C)n2)c1 25188882 UKQNVCDPOXCSDG-UHFFFAOYSA-N 467.547 3.906 0 40 JHAB Cc1cc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c2ccccc2n1 25764093 OCWZVJUYCGVZIJ-UHFFFAOYSA-N 473.602 3.678 0 40 JHAB C[C@@H]1Oc2ccccc2C=C1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O 28628017 UWKHQRIMPGZTBX-SJWFJVLYSA-N 452.333 3.944 0 40 JHAB O=C(NCc1ccc(-n2cccn2)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 32925644 IRQWKGXKDRZAHE-UHFFFAOYSA-N 474.586 3.743 0 40 JHAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1 33026630 VCCWPTVUFKAJCI-CYFREDJKSA-N 492.576 3.778 0 40 JHAB COc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CC3)OCO5)n2)cc1OC 33279787 JUZATBNDAKEKJV-UHFFFAOYSA-N 480.502 3.820 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CC(=O)NCc3cccs3)cc2)cc1 38678495 AMGJKMRTHVZBKL-UHFFFAOYSA-N 485.631 3.890 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3C)c2=O)c1 57486435 KBZFPWZVWNHPRY-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB CCCNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CC[C@H](C)C4)CC1 58131613 MBRJJVNXJRGGAZ-KRWDZBQOSA-N 464.639 3.526 0 40 JHAB Cc1n[nH]c(-c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc3C)cc2)n1 58216349 QIVDOMPJRJXIIR-INIZCTEOSA-N 453.568 3.904 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)NCCCc1ccccc1 67219532 RSSKMRDIAAOHBT-UHFFFAOYSA-N 477.542 3.608 0 40 JHAB COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(C)cc4Br)c(=O)n3c(C)n2)cc1 67226634 KBGDANNSWHMCES-UHFFFAOYSA-N 482.338 3.585 0 40 JHAB O=C(NC1CCN([C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1)c1ccc(F)cc1 96299804 LYDQSNLWCZAUHQ-IBGZPJMESA-N 464.324 3.659 0 40 JHAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 100750738 CTNAAOQXKLYFPS-NOSZPLPQSA-N 455.510 3.523 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 102701296 SGZMIGCRNWUUFO-WXFUMESZSA-N 460.486 3.764 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cc1 113482380 CPLHDGOQAYIZAB-KBPBESRZSA-N 478.437 3.687 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(F)cc2)cc1OC 113935815 RXHAIJJDUBSSSI-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222450876 UKBPSLSEKKIVRH-QFIPXVFZSA-N 494.057 3.601 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)c(C)c1 222970581 KOPRBRYREIQPJC-OAHLLOKOSA-N 451.336 3.829 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3cc(C)cc(C)c3)CC2)cc1 224096796 FAHBJUXKZGDRBO-UHFFFAOYSA-N 462.637 3.621 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 224224836 IDZYLQDBGCBVRU-UHFFFAOYSA-N 468.579 3.812 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224323855 RMMIWQRKTFFOGY-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O 224383465 QHLRYIUMSKRTHI-UHFFFAOYSA-N 464.031 3.539 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2ccc3ccccc3c2)S(C)(=O)=O)c1 224687356 HBVWFNSGUBSWBS-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB COc1cccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)n2)c1 224891761 MPNZSPGZVBCIPU-UHFFFAOYSA-N 476.580 3.540 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 225240616 GZWWGOAOYOYBPB-GOSISDBHSA-N 486.977 3.800 0 40 JHAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 225246451 QYXOBWXMFDDEHX-OAQYLSRUSA-N 486.977 3.876 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 225247207 GLJOHEXJJLEASA-UHFFFAOYSA-N 469.441 3.998 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 225424945 ZPDYXMYROUUUPD-IFXJQAMLSA-N 454.976 3.779 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1NS(C)(=O)=O 225470632 PGVKVCLWAXGYEK-PMACEKPBSA-N 458.565 3.540 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)s1 225645827 VCVZQGODYOBXIS-UHFFFAOYSA-N 464.594 3.847 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(F)cc1 250398914 KHTSJEGUGJOSQA-MISYRCLQSA-N 473.932 3.768 0 40 JHAB 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 253407515 WNQOJADRYQERDA-DHPOYRCKSA-N 457.567 3.728 0 40 JHAB biogenic,in-vitro CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1cccc(-n3ccnc3)n1)C(=O)CO2 257223181 DWGYAKLGBJJZIA-HXUWFJFHSA-N 459.550 3.654 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H](c3cncc(Oc4cccc(C)c4)n3)C2)CC1 257305440 SPZKVGFOOCYZOU-HXUWFJFHSA-N 466.582 3.558 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 261019430 VYGMMWCGBWJFOJ-YADHBBJMSA-N 487.666 3.728 0 40 JHAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 408597554 ZEJUNMNYYDYLGB-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(N(Cc4ccccc4Cl)S(C)(=O)=O)cc3)ccc21 408613697 XMYLMNIZPUODQI-UHFFFAOYSA-N 498.992 3.749 0 40 JHAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1ccc(Cl)cc1 408615332 PAFQILUBXXRDMF-INIZCTEOSA-N 467.909 3.620 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408617930 HYJQAHIZXJQUKX-UHFFFAOYSA-N 472.394 3.926 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408648959 YVWUAGBDOFYDKL-YUXAGFNASA-N 458.514 3.663 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408653389 PSIMEDMJFZEVNW-GNSUPJDDSA-N 466.921 3.786 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)cc1 408662041 MTRGDVPKOKDDCS-SXGOCTTJSA-N 494.931 3.846 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408662966 NASVMJHLMAMOTA-YSZBQJHXSA-N 488.540 3.808 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c(C)c1 408667150 QIOMRHWKRQTHAT-KLCOADPKSA-N 470.525 3.573 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)NC1CCCCC1 408668698 DTROXNJFQCGPOT-VUUXHMSQSA-N 493.401 3.834 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409356176 FLLPFFYGEXNEFL-UHFFFAOYSA-N 467.595 3.893 0 40 JHAB Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@]2(CCCCCOc3ccccc3C(=O)NC2)C1 643559285 BQTXCMOIYCXITQ-SANMLTNESA-N 452.599 3.951 0 40 JHAB COC1(CC(=O)N2CCC([C@@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)CCC1 2055772037 RYNNTSYMWVCWHT-QHCPKHFHSA-N 453.583 3.593 0 40 JHAB O=C(c1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)CC1 1325023 JVJHETJJLFCFCJ-UHFFFAOYSA-N 483.359 3.890 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Nc2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)cc1 1331276 OWCNMPULVFDBBD-UHFFFAOYSA-N 483.985 3.794 0 40 JHAB aggregator CCOc1ccccc1C1C(C(=O)OC)=CN(Cc2ccc(OC)c(OC)c2)C=C1C(=O)OC 1459538 GVXMIZJWGLNINJ-UHFFFAOYSA-N 467.518 3.816 0 40 JHAB O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)c(C(=O)O)c1 2121798 IQRUHTBIEWHPTI-ZHZULCJRSA-N 458.495 3.795 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1 3299947 SPYCDKGQJBWKFL-UHFFFAOYSA-N 465.742 3.693 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nnc2-c2ccc(Cl)cc2)cc1 3400219 KBQVSYBQFYEBSD-IBGZPJMESA-N 458.971 3.984 0 40 JHAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc3ccccc3c2)C1)c1ccncc1 4258884 BXQFRXBDHDQWTH-FDDCHVKYSA-N 464.525 3.908 0 40 JHAB biogenic,in-vitro C[C@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)C1 6283267 UAZRVOTWRZTYOK-HJPURHCSSA-N 464.570 3.612 0 40 JHAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(Cl)cc1 8603524 XGJHUAXVYZLSCS-UHFFFAOYSA-N 496.928 3.855 0 40 JHAB aggregator CC1(C)O[C@@H](COC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@@H](COC(=O)c3ccccc3)[C@@H]2O1 8649802 PWKKEYVAXQCXKT-MYGLTJDJSA-N 470.518 3.741 0 40 JHAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C 8735147 ASLQAMVVHUFURD-UHFFFAOYSA-N 489.642 3.554 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc[nH]2)c1 8825078 FELYIJGMKZIZPG-UHFFFAOYSA-N 462.911 3.542 0 40 JHAB CSc1nc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2s1 8895185 ZYQMRCSVJWHQED-INIZCTEOSA-N 451.570 3.949 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1 8917492 RRZHEFOLGKRPEI-HXUWFJFHSA-N 480.590 3.746 0 40 JHAB Cc1cc(N2CCN(C(=O)COc3ccc(F)cc3Br)CC2)nc(C(C)C)n1 9112161 XDYALEJXHWSAHO-UHFFFAOYSA-N 451.340 3.538 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2cccc(Cl)c2)c1 9126874 WGMSAMKAAYEQFN-UHFFFAOYSA-N 472.032 3.772 0 40 JHAB Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2c2ccccc12 9127495 LOIQHMYIERINMM-UHFFFAOYSA-N 481.603 3.706 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3cccc(OC)c3)c(=O)c3ccc(C)nc32)cc1 9268185 OMMGICPUOQHECW-UHFFFAOYSA-N 499.523 3.760 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3cc(OC)cc(OC)c3)n(Cc3ccc(C)cc3)c(=O)c2n1 9299789 GQUQFDFDVIMXLA-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302541 ZPXYOODKWCFFEF-GFCCVEGCSA-N 465.004 3.766 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(Br)cc2)cc1OCC 9442629 TWRBEANFYFXDAE-UHFFFAOYSA-N 464.356 3.691 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3oc(C)nc3c2)C(C)C)c1 9465357 AAFCXFJJABPVKY-QFIPXVFZSA-N 486.594 3.560 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1ccc(N2CCCC2=O)cc1 9467853 ZZOXXFZAWJBMGK-UHFFFAOYSA-N 467.522 3.935 0 40 JHAB CC(=O)N1CCN(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)C[C@H](C)C3)CC1 9508824 KHBWESBOHLPTNC-OBKVJGTNSA-N 487.556 3.798 0 40 JHAB Cc1ccc2c(c1)[C@@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N2CC(=O)NCc1ccccc1 9752895 HFXUUCSJWNBYTM-AREMUKBSSA-N 475.545 3.730 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1N1CCOCC1 10036811 ABOFYMPOBOLPIS-UHFFFAOYSA-N 466.563 3.549 0 40 JHAB O=C(CNCCO)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 10435177 HBAZMWBNMRWJAA-AREMUKBSSA-N 465.557 3.799 0 40 JHAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@H](c2nnc3n2CCCCC3)C1 11546890 LFZDBWBEOKSPNH-IBGZPJMESA-N 468.561 3.723 0 40 JHAB O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 11653469 OATJSQXAJVKUHT-IBGZPJMESA-N 489.503 3.773 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1cccnc1)c1ccccc1 12492897 ANVWPOYQCXYTGR-VWLOTQADSA-N 494.979 3.991 0 40 JHAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 12604231 KEGUBGJUGGWVJL-OAQYLSRUSA-N 490.988 3.519 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 12677183 HUOLQSWKFSXPEZ-HRDREGIBSA-N 484.618 3.873 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCCn2c(=O)oc3ccccc32)c1 12682563 MPTYQUWMISXETM-UHFFFAOYSA-N 465.531 3.839 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N[C@H]4CCCc5ccccc54)C3=O)ccc2c1 12758353 PPMSTFQLIUIFIC-HOFKKMOUSA-N 457.530 3.809 0 40 JHAB COc1ccc(CCN2C(=O)CC(=O)N=C2SCC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC 12922623 YDHHWIAIAJMRNB-UHFFFAOYSA-N 484.618 3.880 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12975887 BGPYOSKNTZOPMX-GJZGRUSLSA-N 491.437 3.727 0 40 JHAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13506249 DWRCJRGBFNJYQH-HSZRJFAPSA-N 471.623 3.915 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(OC)cc2n2nnnc12)c1nnnn1C1CCCC1 13513755 GFLIQNRPIKOBKM-XMMPIXPASA-N 483.580 3.999 0 40 JHAB CCOc1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 13581853 BIRUYRUAZAFYTJ-UHFFFAOYSA-N 454.548 3.867 0 40 JHAB O=C1[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Br 13590867 FEGIFNLKBFEIIL-LQDNNDEMSA-N 460.327 3.992 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13677147 GNBWWQRXUBUGPL-KRWDZBQOSA-N 471.406 3.860 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 13880040 JDILCABNRSKHNX-HNNXBMFYSA-N 467.551 3.526 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 15326156 PVATZPSRWUTDLI-UHFFFAOYSA-N 499.589 3.554 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16001909 KEQYJSODVIVFTK-UAKAABGRSA-N 469.463 3.753 0 40 JHAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)N1c2ccccc2NC(=O)C1(C)C 16731129 GUEWOLLQWFUONO-IFXJQAMLSA-N 479.562 3.572 0 40 JHAB COC(=O)c1sccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(F)cc3)no2)c1=O 16840386 MRGUABUAZVQSMN-UHFFFAOYSA-N 482.493 3.808 0 40 JHAB CCN(C(=O)[C@H](C)OC(=O)c1oc2ccccc2c1COc1ccccc1)[C@@H]1CCS(=O)(=O)C1 16866043 HDQZWSJXOHPWJC-ZWKOTPCHSA-N 485.558 3.593 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2oc(S[C@H](C(=O)NC3CC3)c3ccccc3)nc2c1 17659545 JYADGIFVVUSOFB-FQEVSTJZSA-N 459.593 3.970 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cccc(Br)c2)cc1Cl 20013968 CKFQDOGYQAGPFP-GFCCVEGCSA-N 475.792 3.609 0 40 JHAB COc1cc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4)n3)o2)cc(OC)c1OC 20039860 HYJYNCULWXUVGE-UHFFFAOYSA-N 467.511 3.566 0 40 JHAB CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c(Br)c1 20044511 JCBJGAXWBBIUEM-UHFFFAOYSA-N 497.411 3.822 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1cccc(Cl)c1 20308312 UPQZZWGFTPOKND-QFIPXVFZSA-N 468.937 3.723 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1OC 20449395 FWKKQVXBDDPGQI-QGZVFWFLSA-N 498.576 3.955 0 40 JHAB CSc1cccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)c1 20582745 OEDOBMPEVZYBSK-UHFFFAOYSA-N 458.590 3.735 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 21532594 JAGUAJODWMJRSG-UHFFFAOYSA-N 478.490 3.831 0 40 JHAB COc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F 22109338 TWMFYKSNJQSYOT-UHFFFAOYSA-N 451.955 3.862 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)ccc1Cl 22516376 KWAMKFSBXVVNMS-HNNXBMFYSA-N 480.970 3.565 0 40 JHAB COC(=O)C1CCN([C@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852113 IVVIZTLIFSWTDM-QGZVFWFLSA-N 456.499 3.870 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c(C)c1 22909300 QZLYGHRYSCRBNS-UHFFFAOYSA-N 484.666 3.500 0 40 JHAB CCc1nc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)cs1 22988233 PFTXJQKNMDQJKP-UHFFFAOYSA-N 463.625 3.837 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(-c2ccccc2)n1C 23074673 DVKNJUDRHAYEPS-UKYUDJEDSA-N 471.460 3.669 0 40 JHAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NCCc1ccc(C(F)(F)F)cc1 23492268 GBDYHMIPWGJERZ-GOSISDBHSA-N 454.514 3.924 0 40 JHAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2coc(-c3cccs3)n2)CC1 23935705 ZLNIORAPNPTUGD-UHFFFAOYSA-N 468.398 3.672 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1 25638659 ATAKSCSQWAAHGK-UHFFFAOYSA-N 472.636 3.820 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 26109303 QRWSIQQQQLRRQU-UHFFFAOYSA-N 485.389 3.580 0 40 JHAB COc1ccccc1CNC(=O)COc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O 28616837 JOOLKMBRHXDZMD-UHFFFAOYSA-N 463.921 3.802 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CC2)c1 30108457 TWZVCXLDPFMJBX-UHFFFAOYSA-N 465.550 3.846 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1 30775329 OXGFJZSNKCJRIH-NRFANRHFSA-N 466.509 3.641 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 34870115 KUZXHXGHZUJMJU-HMILPKGGSA-N 485.632 3.718 0 40 JHAB COc1ccc(NC(=O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]23)cc1 36719747 IBSQPEVHLUWOKM-DLBZZEGUSA-N 459.539 3.879 0 40 JHAB COCc1nn2c(nnc3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc32)c1-c1ccccc1 40391156 MWYPRDXOTLNUFB-UHFFFAOYSA-N 471.517 3.513 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21 44839630 IHUJIRXOMBCZHL-OAQYLSRUSA-N 455.558 3.543 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 44874873 DWOXINODYUROSJ-UHFFFAOYSA-N 497.705 3.963 0 40 JHAB Cc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCCN2CCCC2)C3)no1 49171954 UQLQGWBKZKUBBQ-ZEQRLZLVSA-N 463.626 3.800 0 40 JHAB biogenic,in-vitro O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc(F)c(F)c1 57473161 ILZMOPQMNXSWNT-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB O=C(Nc1cccc(-c2nc(C3CC3)n[nH]2)c1)c1cccc(S(=O)(=O)NC2CCCC2)c1 58325368 QCOIMJWOPQIDDC-UHFFFAOYSA-N 451.552 3.822 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3C)c2C)cc1 67323201 KVMQWVAZJJOMOW-UHFFFAOYSA-N 455.902 3.616 0 40 JHAB COc1ccc(OC)c(CNC(=O)c2ccc(Oc3nccnc3N3CCSCC3)cc2)c1 67324026 ARGBFNWXOYXUMP-UHFFFAOYSA-N 466.563 3.769 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc(F)cc1 78480229 CKOASFLVIVZRQV-OHUGHZGNSA-N 451.586 3.701 0 40 JHAB CN(C)CCn1ccc2cc(NC(=O)[C@H]3CSCN3C(=O)c3c[nH]c4ccccc34)ccc21 78720199 CTVIYXCQSAPKNJ-HSZRJFAPSA-N 461.591 3.838 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 103029138 HJRPWMQCDYZUOL-JLMYGFKKSA-N 463.537 3.713 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O)N1CCOCC1 106695367 OETATUACBRZNCW-NDENLUEZSA-N 490.940 3.953 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222520728 AXTCSGJIQMEKDG-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)N[C@@H](C)c1ccc3c(c1)OCCO3)CN2S(=O)(=O)c1ccccc1 222714279 PJXUAHBBOSCUJA-AVRWGWEMSA-N 494.569 3.600 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 223029438 PKRQYJMJKWISLS-OAHLLOKOSA-N 461.356 3.664 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 223587246 GQBMWQRGYLNCPI-UHFFFAOYSA-N 484.574 3.993 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(OCC)cc1 223664206 WXBRZNOTTYKVIH-GOTSBHOMSA-N 450.564 3.807 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(F)cc2)cc1 223903693 DKISHFDTXYXCFY-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1C 223926144 JVKXXDONPQCCSN-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224154234 ZHTFTTOMGJTISW-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1 224366502 BTQRQGBGQVQWJV-QGZVFWFLSA-N 479.440 3.911 0 40 JHAB COc1ccccc1OC[C@H](C)NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 224480655 LPLZRVVSKMWLHB-HNNXBMFYSA-N 452.598 3.757 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)s1 224732923 VDFAVTFURRSYLT-UHFFFAOYSA-N 455.414 3.752 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225523907 VTYSIWMZMUWWIE-IBGZPJMESA-N 494.057 3.665 0 40 JHAB NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225804619 QLJMPLVBBIHGCV-UHFFFAOYSA-N 473.963 3.664 0 40 JHAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2Cc2ccnc(N3CCCC3)n2)c1 257220020 DJFCVJDSLFBXMI-QHCPKHFHSA-N 459.598 3.946 0 40 JHAB COc1cccc(C(=O)O)c1OCC(=O)N(CCc1ccccc1F)Cc1ccc2c(c1)OCO2 257224352 FBLRZNQXJDLSQK-UHFFFAOYSA-N 481.476 3.912 0 40 JHAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)NCc4ccc5[nH]c(C)c(C)c5c4)C[C@H]23)cc1 257229028 FWJPPOJHBDEMGH-STROYTFGSA-N 488.632 3.746 0 40 JHAB Cc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)nc(N2CCOCC2)n1 257321540 WCCCTKGSWPHASE-OAQYLSRUSA-N 467.957 3.831 0 40 JHAB Cc1nccn1Cc1ccccc1C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2C)C1 257342275 ZNXRKKHKIBVVMS-RPLLCQBOSA-N 460.553 4.000 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260838461 SAOOPEXWOMPIHK-CRAIPNDOSA-N 466.987 3.842 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260959609 KVOKILKPWABULK-OAQYLSRUSA-N 487.666 3.873 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCCc1ccccc1 408626262 VNADJLUYBYXGNW-UHFFFAOYSA-N 485.005 3.825 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)c1C 408668717 QZBRKPKNFMJNTH-COPCDDAFSA-N 458.514 3.718 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NCc1ccco1 408700863 NCWMYJZDQOBSAH-UHFFFAOYSA-N 467.547 3.555 0 40 JHAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 409017386 NWNYBUIFXQXLHD-HZHRSRAPSA-N 498.539 3.852 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 409173107 JTCOCHZYPNQMCW-CXUHLZMHSA-N 475.295 3.648 0 40 JHAB O=C(c1cnc(Cl)cc1Cl)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556253 ACRIEGNKANWISS-CPJSRVTESA-N 497.382 3.821 0 40 JHAB CCOC(=O)c1cnc(SC)nc1N1CC(=O)N(C(=O)OC(C)(C)C)CC12CCCCC2 1592055871 NZAGTSBDUAJJGL-UHFFFAOYSA-N 464.588 3.662 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(COc3cccc4cccnc34)n2C[C@@H]2CCCO2)no1 904989 AXCSNHJSBVIQNN-KRWDZBQOSA-N 480.550 3.612 0 40 JHAB COc1ccccc1CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 934144 DUOFCHJIDKHUHC-UHFFFAOYSA-N 499.980 3.724 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(C)cc1 1818351 ZHEVZQLUMPGLNF-FNGUVFISSA-N 452.963 3.760 0 40 JHAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CN(Cc2ccccc2)CC4)cc1 2288330 QRVUJNUHEASIAG-UHFFFAOYSA-N 475.599 3.951 0 40 JHAB COc1ccc(CN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 2422335 XFRYTAVFHCPECY-WMLDXEAASA-N 472.390 3.985 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 2654716 CXBKERCNMGNPQT-UHFFFAOYSA-N 496.541 3.884 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCCCC2)c1 3313908 JTJSLXNJYPEYMH-GOSISDBHSA-N 470.591 3.822 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 3360531 CVHHMYUFWOKFND-KPKJPENVSA-N 458.580 3.666 0 40 JHAB O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccco3)CO[C@H]12 4235472 BHUJDEYNUXKICA-BDKRGJGYSA-N 450.447 3.585 0 40 JHAB biogenic,in-vitro CC(C)(C)c1cc([C@H]2c3cc4c(cc3O[C@](O)(CO)[C@@H]2C(=O)O)OCO4)cc(C(C)(C)C)c1O 5809652 MYNFMXSVVSVEMA-ISJBWFOZSA-N 472.534 3.622 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1 8691251 KRKFOUHWXQXMBP-HSZRJFAPSA-N 450.466 3.796 0 40 JHAB CCn1c(CCC(=O)N(C)Cc2ccc(SC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 8746322 NPYBKLPYBJHUBH-UHFFFAOYSA-N 474.652 3.620 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3c(OC)cccc3OC)cc2Cl)CC1 8897155 RYUNXOXZBGNONM-UHFFFAOYSA-N 491.013 3.543 0 40 JHAB Cc1ccsc1CN(C)C(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 9076628 OEGYJDYMYHTOJH-UHFFFAOYSA-N 467.978 3.893 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)o1 9127520 MCYKFONXMKHKCG-WYMLVPIESA-N 482.496 3.982 0 40 JHAB COc1ccccc1N(Cc1nc(N)nc(Nc2ccccc2C)n1)S(=O)(=O)c1cccs1 9245170 WVFDKBYOWVIUMO-UHFFFAOYSA-N 482.591 3.971 0 40 JHAB CCOc1cc(-c2nnc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)o2)cc(OCC)c1OCC 9274797 SZRDCACEBFTAMN-UHFFFAOYSA-N 494.504 3.838 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 9377814 WAWNVQGPCHUDMP-NDEPHWFRSA-N 499.523 3.750 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)N[C@@H]1CCCc2ccccc21 9540526 UUMLZENPRISWKD-XMMPIXPASA-N 458.514 3.946 0 40 JHAB COc1ccc(OC)c(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 9562334 RFKHNFKFYVEIJP-QHCPKHFHSA-N 477.513 3.967 0 40 JHAB CCOc1cc([C@H]2NC(=O)N(Cc3ccccc3)C(C)=C2C(=O)OCCOC)ccc1OC 9579665 UTRVMRIPYZVMFW-HSZRJFAPSA-N 454.523 3.824 0 40 JHAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9590854 LLVXCUCUSSUXJG-SFHVURJKSA-N 473.455 3.833 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9638071 QNPJWESKAYFRSV-OAQYLSRUSA-N 455.986 3.687 0 40 JHAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(Cc3cccs3)C[C@@H]3CCCO3)ccc21 9646054 LPEVFWVKQFDWHB-KRWDZBQOSA-N 467.568 3.947 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C(C)C)cc1OC 9647560 RRGHZVXQUUQKGR-INIZCTEOSA-N 472.596 3.803 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F 9739307 MAAWDDJSBNZTIE-UHFFFAOYSA-N 464.421 3.700 0 40 JHAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 10105009 XESAEDOVFIJERK-UHFFFAOYSA-N 483.931 3.678 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 10314327 IREJZPAEODSFFZ-UHFFFAOYSA-N 481.574 3.814 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)c(C)cc2C)cc1 10435106 IGIWYUHWNOWOTK-UHFFFAOYSA-N 474.604 3.962 0 40 JHAB CCOc1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl)O[C@@H](C)C2 10853092 FJQXHRNQTXEBDT-LBPRGKRZSA-N 473.378 3.975 0 40 JHAB COc1cccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(c4nccs4)CC3)c2Cl)c1 11187479 SRBMDFBUVXQFDX-VOTSOKGWSA-N 457.987 3.720 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 12490100 OMCREZOLZFLRGX-RDGATRHJSA-N 491.613 3.856 0 40 JHAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccnn3Cc3cccc(Cl)c3)CC2)cc1 12561391 JKKNGOZBDCTVDG-UHFFFAOYSA-N 451.958 3.548 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCC2(N3CCCCC3)CCCCC2)C1=O 12569229 MRJQWPUZKSJPAL-HHHXNRCGSA-N 476.621 3.912 0 40 JHAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)C(=O)NC2CCCCC2)o1 12641409 ATLVYWYUSGVJQN-QFIPXVFZSA-N 467.522 3.609 0 40 JHAB O=C([C@@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 12742080 JCZLNFBMOQZKOK-NHCUHLMSSA-N 487.629 3.922 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1ccc(F)cc1 12757509 FTDWNVCNGZHCQR-UHFFFAOYSA-N 482.599 3.506 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1OC 12816529 NVPWJNDYVIUDTB-UHFFFAOYSA-N 463.937 3.673 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCc1ccccc1 12888276 OZIFLWWWHOHAHU-CJQNEGCDSA-N 479.646 3.925 0 40 JHAB biogenic COc1cc2c(cc1OC)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C(C)(C)C)CC2 13086013 QJEBRQSVBLOVRF-HSZRJFAPSA-N 464.518 3.794 0 40 JHAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)OCCO3 13503636 KVVADOSZKTTZQN-UHFFFAOYSA-N 487.603 3.550 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13505064 AEHKLPUIJRAYQE-QHCPKHFHSA-N 487.589 3.844 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508959 WRIGARZDGYGPSJ-SANMLTNESA-N 471.561 3.585 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2ccc(Cl)cc2)cc1OC 13649231 GTSFWCZPTKZNLV-MRXNPFEDSA-N 466.987 3.811 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13678935 YHDKZICBAATQFU-INIZCTEOSA-N 471.406 3.860 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13857144 NZOIRDAUIMFJBO-JTBVBZOFSA-N 490.943 3.918 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21 14198251 ZCXOSWSGAPBXAW-CRAIPNDOSA-N 481.553 3.729 0 40 JHAB COCc1cc(C)nc2sc3c(c12)N[C@@H](c1c(C(=O)O)[nH]c2ccc(OC)cc12)NC3=O 15108025 SNJYXEVJHDHQLR-LJQANCHMSA-N 452.492 3.793 0 40 JHAB Cc1cc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(C)n1Cc1ccccc1 16685125 GCFMGGPLOQLSIC-QHCPKHFHSA-N 480.586 3.530 0 40 JHAB CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 16949405 DBNNXHKHPOSEBX-UHFFFAOYSA-N 471.517 3.606 0 40 JHAB CCCn1c(CCC(=O)NCCc2cccs2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 17909458 LFZDLFBPBDWMKM-UHFFFAOYSA-N 476.668 3.830 0 40 JHAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 19824681 ZJVGWOPWKBUKII-UHFFFAOYSA-N 484.597 3.597 0 40 JHAB O=C(c1ccccc1Br)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19848469 YXXMSVMUSHCGHX-UHFFFAOYSA-N 492.373 3.656 0 40 JHAB COC(=O)c1ccccc1NC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1 19936091 YVGFHNUWJUROCM-QHCPKHFHSA-N 482.558 3.872 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)cc1C 20013843 YNPZJIXPKVNHNM-UHFFFAOYSA-N 456.539 3.650 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 20039167 LTNPBKUWLQVHDR-UHFFFAOYSA-N 461.971 3.894 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 20111022 KKOWTVKMGJAYSD-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1S(=O)(=O)Nc1ccccc1Cl 22192520 FKSPRYDGJGGZCX-UHFFFAOYSA-N 493.950 3.685 0 40 JHAB CCOc1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)cn2C 22237415 IOPLOYCSSJONQN-UHFFFAOYSA-N 459.468 3.918 0 40 JHAB CCOc1ccc(CNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 22913881 AQVKTKWCRDXGOS-UHFFFAOYSA-N 493.629 3.522 0 40 JHAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)[C@@H]1C 22916057 POUWGWGAHSEDQM-JXXFODFXSA-N 488.982 3.856 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCN(C)CC2)cc1 22996883 XIQKIMSRMSVZBS-UHFFFAOYSA-N 455.502 3.572 0 40 JHAB COc1ccc(-n2c(C)nc3ccc(NS(=O)(=O)c4cc(OC)ccc4OC)cc3c2=O)cc1 23143960 QYUXSOVTPKNINY-UHFFFAOYSA-N 481.530 3.521 0 40 JHAB 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COc1cc(C(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc(OC)c1OC 33067803 VRZIHKBQYCZPRM-UHFFFAOYSA-N 475.501 3.860 0 40 JHAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3cc(F)ccc3C)c2N)c(C)o1 33291836 ZBJSCVCSBKKOQZ-UHFFFAOYSA-N 450.474 3.971 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3nc4ccccc4nc3C)C2=O)cc1 36879579 QYNXINRLTQMZEZ-UHFFFAOYSA-N 468.513 3.951 0 40 JHAB COc1cccc(CN(C)CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 40024989 FZHYPZDXFPHMLR-UHFFFAOYSA-N 466.003 3.594 0 40 JHAB O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1cnc(-c2cccc(F)c2)nc1 40156844 WLYHNLCFIULFPV-UHFFFAOYSA-N 468.286 3.784 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c(OC)c1 41086321 HWUBGLVUEICWBA-UHFFFAOYSA-N 484.563 3.808 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 44840418 YUYWQABXPSPUAD-UHFFFAOYSA-N 454.479 3.817 0 40 JHAB Cc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 44875472 LZVCRVMIIMTNPU-UHFFFAOYSA-N 457.640 3.844 0 40 JHAB Cc1ccc([C@H](NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c2ccccc2)cc1 44900400 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CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)C2)cc1 222590403 VLJKJWXVTXAHQO-FQEVSTJZSA-N 488.606 3.539 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c2ccccc12 222609952 FBCRBCDIZWZGPO-DEOSSOPVSA-N 490.537 3.866 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 222778313 XPZJKKATRRLLEZ-UHFFFAOYSA-N 480.586 3.792 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)s2)cc1 222941334 NYXGWMQLEYLVPJ-UHFFFAOYSA-N 495.424 3.989 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223078818 GOLATIXZUHJPJO-FGZHOGPDSA-N 450.564 3.668 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)c2ccccc2O1 223558090 QVYASLFQNQFEEK-FQEVSTJZSA-N 488.606 3.813 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223581974 PWSBEQAILLJGSY-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCCCC1 223595480 QWYCIMPGKJVUAY-UHFFFAOYSA-N 484.578 3.548 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 225070201 KSRFPAPOSKTRQF-SFTDATJTSA-N 487.666 3.655 0 40 JHAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1Cl 225240673 HBWYACIYLPLPKW-LJQANCHMSA-N 486.977 3.800 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc2c(c1)OCO2 225754419 KAVFVVRNKJZZAV-UHFFFAOYSA-N 494.982 3.772 0 40 JHAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)n1 257244287 IKRNMVBIVXIAOC-OAQYLSRUSA-N 459.550 3.829 0 40 JHAB Cc1cc(Oc2ccccc2C)nc(C2CCN(Cc3ccnc(N4CCOCC4)n3)CC2)n1 257252182 JTVBPUQBHZVNAA-UHFFFAOYSA-N 460.582 3.892 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260720146 GJVILYUKQAWJRD-OAQYLSRUSA-N 487.666 3.826 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCc1ccc(Cl)cc1)O2 260841617 AZKXDJNJHXJZKO-HSZRJFAPSA-N 470.978 3.964 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585950 KLQDKARGJDUYOR-UHFFFAOYSA-N 486.521 3.763 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1C 408651910 CPJZAIPGXNAQGQ-PGFDOFGXSA-N 472.541 3.964 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 408664360 QKGHNPPJNUAIAY-ROUUACIJSA-N 468.893 3.600 0 40 JHAB CCN(CC)C(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 408777818 JLHBKBRQJBIUIS-UHFFFAOYSA-N 453.402 3.551 0 40 JHAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O 409237388 UFTNAKQGRAIYSN-MDWZMJQESA-N 478.748 3.727 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 409265829 VYOFUWNRRXGBLK-UHFFFAOYSA-N 451.264 3.873 0 40 JHAB CN(C(=O)c1cc(COc2ccc(F)cc2)on1)[C@@H]1CCC[C@@H](Oc2cccc(F)c2)[C@@H]1O 585274616 XSBWHISKWBHQDR-DNVJHFABSA-N 458.461 3.965 0 40 JHAB Cc1cccc(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCCCC3)C2)c1 585287643 ZWBWXJFJALODGP-HHHXNRCGSA-N 468.569 3.756 0 40 JHAB O=C(c1cc(-c2ccccc2F)no1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555613 XCTAJCVTKOZBSI-HHHXNRCGSA-N 493.535 3.614 0 40 JHAB CCn1cc(Cl)c(C(=O)N2CCN(C(C)C)CCCN(C(C)=O)c3cc(F)ccc3C2)n1 643558558 POKCCKOWNRLRHB-UHFFFAOYSA-N 463.985 3.805 0 40 JHAB CC(=O)N1CCC(N2CC[C@H]3CC(=O)Nc4cc(C(F)(F)F)ccc4OCC[C@H]3C2)CC1 1534646083 BBPHNFXUQYFHQA-IRXDYDNUSA-N 453.505 3.766 0 40 JHAB CN1C(=O)[C@]2(CCCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C2)C[C@@H](O)[C@@H]1c1ccccc1 2037873507 RQQFJAXOMOWOQA-JNQIMCCTSA-N 489.660 3.514 0 40 JHAB CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 1459565 RTLTYJGHRSIRFV-UHFFFAOYSA-N 495.528 3.926 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3cccs3)c2=O)=N1 6244088 VPHNCCIZNNUSOH-FGGAIWKESA-N 498.626 3.657 0 40 JHAB CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@H]2[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1 8385755 PPDKBFYBDKHYLX-CLAROIROSA-N 470.518 3.741 0 40 JHAB COc1ccc(NC(=O)[C@@H](c2ccncc2)N(Cc2ccco2)C(=O)CNC(=O)c2ccccc2)cc1 8445606 GWHYEBCYOKENIU-AREMUKBSSA-N 498.539 3.822 0 40 JHAB CCOc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccccc3)C[C@H]3CCCO3)cc2c1 8665019 UEFWYRMGKZDOFQ-HSZRJFAPSA-N 474.565 3.555 0 40 JHAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8855616 OCOOJWDMIRXZCA-UHFFFAOYSA-N 465.619 3.903 0 40 JHAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)c1 8867424 KXOPTLFFYJKCQA-INIZCTEOSA-N 458.363 3.597 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1 9120453 GIXSLCJGKGLCPB-KRWDZBQOSA-N 493.537 3.637 0 40 JHAB C[C@H]1CSC(N(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccc(Cl)cc2)=N1 9125587 MZGVCBXKHJKCFG-GJZGRUSLSA-N 471.966 3.989 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1cccc(Cl)c1 9373508 BPFWJMLVKWZKJZ-UHFFFAOYSA-N 499.958 3.748 0 40 JHAB NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c1CCCC2 9404252 ZCPHOBJBWLUBCS-UHFFFAOYSA-N 481.599 3.730 0 40 JHAB C[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9414993 AZXUTCQTYXPIJE-ZDUSSCGKSA-N 483.985 3.810 0 40 JHAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(C(=O)OCC)=C(C)N2C 9430981 QVIRFJFGGVTJMH-GOSISDBHSA-N 486.413 3.963 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 9532514 FNDBIUBETRSBTG-IBGZPJMESA-N 489.553 3.903 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1nc2nc(C)cc(C)n2n1 9591000 ZKJDKDLHZNZIEM-HNNXBMFYSA-N 493.545 3.830 0 40 JHAB O=C(Nc1ccnn1C1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9683210 SVLSJWMIVPFPTQ-UHFFFAOYSA-N 450.564 3.998 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)c1 9748939 BVKOJHFAQFYEGW-HXUWFJFHSA-N 478.014 3.645 0 40 JHAB COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3ccco3)n2)cc1OC 9847145 RRSLBUXWLQPGGO-UHFFFAOYSA-N 493.520 3.818 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)n1-c1ccc(F)cc1)N(C)C 9868105 NWWSJAAGWODARG-HNNXBMFYSA-N 482.585 3.652 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(C)c(Cl)c1 10299740 COBLKHODUGCMID-UHFFFAOYSA-N 473.982 3.872 0 40 JHAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)ccc1NS(C)(=O)=O 10364068 XEGARYLITDXWKK-UHFFFAOYSA-N 477.539 3.559 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 10445808 GAJONJIFRSOZIG-UHFFFAOYSA-N 474.579 3.997 0 40 JHAB CCc1nc2sc([C@H](c3cccc(C)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341892 XQXNRJIMTLKURU-IBGZPJMESA-N 451.552 3.508 0 40 JHAB Cc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)nnc2N2CCCC2)cc1 12548596 RUFWXNVVSLBKMX-KRWDZBQOSA-N 485.635 3.911 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccc(C)c(Cl)c3)n2C)n1 12843462 OECXJCLGGBONEH-GFCCVEGCSA-N 465.004 3.842 0 40 JHAB CSCc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 12900576 WGGJOPNMQKFDRZ-UHFFFAOYSA-N 468.648 3.684 0 40 JHAB CCCOc1ccc([C@H](C)NC(=O)c2ccc(CCNS(C)(=O)=O)cc2)cc1OCCC 12905971 VEKBKYKUBJRKTA-SFHVURJKSA-N 462.612 3.847 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 12950387 ZPBCZWFQBKGIHE-TVQWTUMOSA-N 488.971 3.940 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13023866 IFXGUKQLJDOKIV-RUZDIDTESA-N 486.576 3.914 0 40 JHAB Cc1cccc(N2N=C(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CCC2=O)c1 13070860 PKBAAMCQAICJHS-UHFFFAOYSA-N 468.579 3.681 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 13676849 JPHDWQAZEAQADE-UHFFFAOYSA-N 471.406 3.860 0 40 JHAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)CSCc4ccccc4)s3)CC2=O)cc1 13944482 VLKHZADTWIXBBV-INIZCTEOSA-N 454.577 3.939 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C 15332826 YCOZKXIUQWVABN-LJQANCHMSA-N 496.633 3.630 0 40 JHAB CCOc1ccc(NC(=O)CSc2cnc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1 15829722 CFSUTZCCWHYWIY-UHFFFAOYSA-N 486.619 3.934 0 40 JHAB CCCCCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 16733860 DYGGXZYQPSTUAI-XOWGOQOESA-N 479.558 3.789 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 19818371 NGINVHMQVOIWCK-RTWAWAEBSA-N 453.564 3.910 0 40 JHAB O=C(NCCCN1CCOCC1)/C(=C/c1ccc(-c2ccc(F)cc2)o1)NC(=O)c1ccccc1 19911204 IUMRDHYPXXRYMH-CLCOLTQESA-N 477.536 3.695 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2cccc(Br)c2)cc1S(=O)(=O)NC(C)C 20024716 YMEGTHXANCIVSV-CYBMUJFWSA-N 455.374 3.635 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Br)cc1 20236981 PWVYKXSTMWUFHX-UHFFFAOYSA-N 465.413 3.696 0 40 JHAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Cl 20342390 ZXJNQMDTICQCTN-UHFFFAOYSA-N 454.379 3.961 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20452620 HVYHMYSSGQYRCK-UHFFFAOYSA-N 497.758 3.711 0 40 JHAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)cc1 20453803 VLFXTALXTHNNGT-KUHUBIRLSA-N 454.976 3.779 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1 20889219 ZGRYHHCPHCCOLC-UHFFFAOYSA-N 450.516 3.785 0 40 JHAB COc1ccc(-c2noc(CSc3nnc(-c4ccc5c(c4)OCCCO5)n3C)n2)cc1 21723287 GSFNGPVHUGUUGY-UHFFFAOYSA-N 451.508 3.994 0 40 JHAB Cc1ccc([C@@H](NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c2ccccc2)cc1 22530909 KVJJTENYXOFANA-DEOSSOPVSA-N 455.555 3.653 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 22875097 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JHAB Cc1ncc(CN2CCN(Cc3cccnc3)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95480243 AICPPXLKOPETKW-UHFFFAOYSA-N 484.556 3.851 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 108204378 QQVPGTVHVSHXDP-OAHLLOKOSA-N 471.558 3.596 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c2ccccc2O1 222752897 MITLBLLIMUJQNX-HXUWFJFHSA-N 463.575 3.637 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223098404 KDEUBHKMUTZKGN-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223439155 FETNKYMJIZTDKZ-JOCHJYFZSA-N 481.568 3.924 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(F)cc2)cc1 223593609 STFPBASZAIWOGP-UHFFFAOYSA-N 456.539 3.662 0 40 JHAB CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1 223724210 INFNSWLLRCOUCL-UHFFFAOYSA-N 472.633 3.606 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224014826 BNHXOCDRCQJCFN-RUZDIDTESA-N 480.586 3.596 0 40 JHAB 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3.611 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 229978743 MLAQLZSKAUFZPB-XKGZKEIXSA-N 450.354 3.654 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4cc[nH]c4n3)C2)cc1OCc1ccccn1 257291065 QFMDYRZVRBVBOQ-IBGZPJMESA-N 472.545 3.877 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CC[C@@]3(C2)CN(c2ccccc2)C(=O)CO3)c1 257311964 ULTVOHXAMZDLDK-AREMUKBSSA-N 461.518 3.519 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccccc32)cc1 260853407 YAEDJQBJPAFUJL-HOYKHHGWSA-N 466.559 3.571 0 40 JHAB CC1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1 408598299 YVVKZSXKPSHKGI-HXUWFJFHSA-N 465.413 3.597 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1 408643480 AESKZERTXUIRQZ-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1C 408651388 CGKJQFMUKIMNRQ-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 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CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCc4cccnc4)cc32)n1 96156500 FMYNOZUTSXTJRU-QHCPKHFHSA-N 466.545 3.976 0 40 JHAB COc1ccc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 96336038 SOJQRPLZTCCVLB-NFBKMPQASA-N 467.474 3.514 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)n1 97654900 QOQCHVKVMJNXND-ZZIVKNFNSA-N 471.590 3.951 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)c(F)c2)cc1S(=O)(=O)N1CCCC[C@H]1C 104866609 FJPBFJPALLXJHA-IAGOWNOFSA-N 492.569 3.890 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222570013 JCQREKCISPOLQF-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccc(C)c2)CC1 222582084 PPBDCMKMIXQPBG-UHFFFAOYSA-N 450.988 3.764 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222622984 NVAJTCFZOIJHIP-OAQYLSRUSA-N 498.020 3.577 0 40 JHAB C[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222724540 HXTHNHVAFCKZPV-QWHCGFSZSA-N 473.378 3.797 0 40 JHAB CSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)s1 222807501 ZNBNNLFLLLTHEC-UHFFFAOYSA-N 454.986 3.747 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223577778 GTQOAMSWCBZFQG-NRFANRHFSA-N 494.057 3.830 0 40 JHAB CCOc1cc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)cc2)ccc1OC 223655344 NNYLFCRSUYGBSF-QNGOZBTKSA-N 450.491 3.783 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 223701703 OZCHMKWNCPSYEI-UHFFFAOYSA-N 458.477 3.703 0 40 JHAB C[C@H](C(=O)NCCOc1ccccc1Cl)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224014270 JUZAIBYCOQOYPK-GFCCVEGCSA-N 465.786 3.997 0 40 JHAB CC(C)c1ccccc1N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 224523987 WYNVCFYTRASKMP-UHFFFAOYSA-N 457.640 3.878 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(F)c(F)c1 224693461 BGYDEIJVIJVXFU-UHFFFAOYSA-N 479.593 3.813 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 224756750 PANXCZNELJYSKA-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB CCc1ccc(CC)c(CNC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 225283335 PUKGGLUBKCFJHI-OAQYLSRUSA-N 450.988 3.698 0 40 JHAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1 225860053 LTNJUVNJVUIPBT-VWLOTQADSA-N 479.536 3.672 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cc(C)cc43)[C@H]2C1=O 247894347 GSFANYPYYXBRJU-UDQIJZATSA-N 486.355 3.742 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)c1 257234258 GSUZFHZVXBOYAN-SANMLTNESA-N 462.550 3.528 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c2ccccc2O1 260743474 IUKXUSKOHWCQAX-XMSQKQJNSA-N 458.580 3.803 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)cc1 408554655 DALIKNOOOIEXTA-OAHLLOKOSA-N 467.385 3.887 0 40 JHAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408642157 DPQYDSKYOKDUCN-MOXQZVSFSA-N 450.922 3.920 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408665154 OJUGQDLBEJQDOO-NXEUSJOTSA-N 478.932 3.834 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)sc2c1CCCC2 408705326 CDFPKHWPROOHRC-UHFFFAOYSA-N 468.572 3.738 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c4ccccc34)c2=O)=N1 409038814 POSDPBDFGLPQMP-ZDQFFALBSA-N 484.577 3.960 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 409153740 MXFSDAYOIQRHKC-NDENLUEZSA-N 468.531 3.920 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(CCCc3ccccc3)CCO2)CC1 585272105 KZUHBHJUICJAHS-MHZLTWQESA-N 486.056 3.587 0 40 JHAB COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)cn1 643571378 JJYVERKERZFSPX-LJQANCHMSA-N 451.567 3.623 0 40 JHAB CC(C)N1CCOCCOc2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2Cc2cccc(c2)C1 643580474 UNDLSJJIYNASTA-DEOSSOPVSA-N 466.578 3.586 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)n1 888882 RYYTVURNTMQONC-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 923927 PJOHOCGEKUWGDE-IBGZPJMESA-N 462.955 3.560 0 40 JHAB Cc1cc(NC(=O)CSc2nnc3n(CC(=O)N4[C@@H](C)CCC[C@@H]4C)c4ccccc4n23)no1 1325908 FASXZWDCGPRVEV-GJZGRUSLSA-N 481.582 3.501 0 40 JHAB COc1ccc(C(=O)N(CCc2ccc(OC)c(OC)c2)Cc2nc3ccccc3c(=O)[nH]2)cc1 1359090 ZYXZZUIKLARJBW-UHFFFAOYSA-N 473.529 3.834 0 40 JHAB Cc1nn(-c2ccccc2)c2c1cc1c(=O)n(C)c(=O)nc-1n2-c1cccc(C(F)(F)F)c1 2250160 NRHQUHHALUFIEE-UHFFFAOYSA-N 451.408 3.702 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 3380503 PIXXMZLLRYTYAG-JPYJTQIMSA-N 491.569 3.654 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCCC4(CCCCC4)C3)cc2c1 6198266 UFBBNMJYGGUJDR-HSZRJFAPSA-N 464.614 3.859 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 8384420 FRFQODNQUUGTTQ-UHFFFAOYSA-N 470.499 3.820 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 8687454 UOHSAFFNRBAJMV-UHFFFAOYSA-N 457.530 3.573 0 40 JHAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 8981110 LYJCYQDDDWLBEF-OAHLLOKOSA-N 471.608 3.514 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)NC2CCCCC2)ccc1N1CCOCC1 9126568 VSUOXTPHPGIULE-UHFFFAOYSA-N 488.610 3.787 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9128038 WPLFNRHDHIPEEU-GOSISDBHSA-N 464.543 3.646 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1S(=O)(=O)N(C)C 9170780 GPEDFVCTTZGUEB-UHFFFAOYSA-N 496.998 3.592 0 40 JHAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)cc1OC 9223588 TWFZRSDIFIHNIR-UHFFFAOYSA-N 473.595 3.731 0 40 JHAB CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1[C@@H](C)NC(=O)c1ccccc1 9302373 QOXYUNUPLVWJNY-ASXFNGKXSA-N 467.639 3.966 0 40 JHAB CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)s1 9396729 WPPLBMTWMGLSIQ-UHFFFAOYSA-N 450.973 3.827 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCCc1ccc(Cl)cc1 9545469 IWIWXMMYQXLKSQ-UHFFFAOYSA-N 475.976 3.775 0 40 JHAB Cc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1S(=O)(=O)N(C)C 9561945 IKNKQVLMIWAEHE-UHFFFAOYSA-N 480.542 3.665 0 40 JHAB CCCCc1ccc([C@@H](NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)cc1 9635312 ZILKMRNBWCKPSV-JOCHJYFZSA-N 493.633 3.524 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 9670797 BRAQWXVWEMJGNU-FNORWQNLSA-N 458.367 3.535 0 40 JHAB O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCOCC2)c1 9765018 HPZWKTWJBQRUGF-QFIPXVFZSA-N 495.626 3.812 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1C 9883216 DJRLLBMWQBTYEH-CPJSRVTESA-N 498.645 3.830 0 40 JHAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12523093 TULQCDVBYMVHNY-UHFFFAOYSA-N 498.530 3.864 0 40 JHAB C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 12527255 OPPDGEZTCBSODX-AWEZNQCLSA-N 450.764 3.570 0 40 JHAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12536092 CEJDEJURHXMPFE-UHFFFAOYSA-N 479.967 3.940 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccnc1)Nc1ccc2c(c1)OCCCO2 12546112 HIYFZUHZMLJXHX-UHFFFAOYSA-N 460.515 3.673 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(C)Cc1ccccc1N1CCOCC1 12554556 DYCWVYGGDCFLDL-UHFFFAOYSA-N 479.362 3.507 0 40 JHAB Cc1cc(Br)c(OCc2nnc3n(C)c(=O)c4ccccc4n23)c(Br)c1 12556451 SYNZRYCXKOWBBD-UHFFFAOYSA-N 478.144 3.994 0 40 JHAB COc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)N(C)C)cc1 12780576 AEJPVLVRKUQIRO-QFIPXVFZSA-N 476.602 3.861 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCNC(=O)C(C)(C)C 12789561 BDAOVRCSXFFRQG-UHFFFAOYSA-N 467.632 3.529 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)cc1C 12799172 CIWILMGQWPGYJA-UHFFFAOYSA-N 461.634 3.538 0 40 JHAB CCN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1CCOC)C1=CCCC1 12803589 WUJXWSPGDAPGQW-UHFFFAOYSA-N 466.401 3.814 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)COC(=O)CNC(=O)NCc1ccccc1 12851058 DVIHVYUPQGYPPP-UHFFFAOYSA-N 469.925 3.601 0 40 JHAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCc1ccccc1 12888701 KLXCOMIUTFPYPO-VVZHRXSXSA-N 479.646 3.925 0 40 JHAB biogenic COC(=O)c1ccc(CN(C)CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)cc1 13016448 ZYTSUOJJRKYSHD-HSZRJFAPSA-N 461.518 3.885 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028388 CQOQRSVZIPRRDC-LXFBAYGMSA-N 497.599 3.805 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)Nc1ccc(Cl)cc1 13037907 KHVGJURZNRUEPN-UHFFFAOYSA-N 496.338 3.957 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 13068463 LCCBUDQIRZIDLI-NHCUHLMSSA-N 475.010 3.929 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4cc(OC)c(OC)cc4C3)nc12 13071219 QNTVHBCGADAJND-UHFFFAOYSA-N 465.579 3.623 0 40 JHAB O=C1COc2ccc(C(=O)COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)cc2N1 13075660 APCCQVHKVVXXIH-UHFFFAOYSA-N 459.483 3.971 0 40 JHAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)Nc2ccccc2-c2ccccc2)CC1 13084720 URWUDIBXOJBCPP-SANMLTNESA-N 488.563 3.916 0 40 JHAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 13507267 CZPIEQGQBZMTRG-RUZDIDTESA-N 474.561 3.800 0 40 JHAB Cc1c(CC(=O)N2CCN(CCO)CC2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 13629742 PNMIDLLIAMWUGD-UHFFFAOYSA-N 480.948 3.847 0 40 JHAB COc1ccc(N([C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl 13681206 JUDVCOSHCRXQRB-QGZVFWFLSA-N 465.015 3.984 0 40 JHAB CC[C@@H](OC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)C(=O)c1ccccc1 13856722 DQYXKFVPUBIHOU-CRAIPNDOSA-N 463.317 3.691 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c5c(cccc35)CC4)C2)cc1 14022858 GQXDSKUFPAWLFL-LJQANCHMSA-N 450.560 3.986 0 40 JHAB Cc1nn(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)c(C)c1S(=O)(=O)N1CCc2ccccc21 14183801 CMRZOUQQFNPFCD-QFIPXVFZSA-N 496.633 3.732 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 15182953 DYZPVSYMZOIPOP-UHFFFAOYSA-N 498.401 3.770 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c1Cl 16091349 AZMIBLQQNJPCIP-UHFFFAOYSA-N 454.354 3.511 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1 16973967 KQOILIMVOBSVIP-UHFFFAOYSA-N 470.522 3.993 0 40 JHAB CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1 17112214 OQXWBQJXLRLGSS-PWRODBHTSA-N 466.538 3.796 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1 17279368 UMKAMLFVHZLEQP-UHFFFAOYSA-N 484.047 3.905 0 40 JHAB O=C(OCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1 17709348 JHFXIKJWYYANRP-UHFFFAOYSA-N 483.945 3.785 0 40 JHAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(Cl)s2)c2cccnc2)ccc1F 19797369 OOSCZDNUXDJCEG-MRXNPFEDSA-N 474.988 3.738 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2ccccc2)cc1OC 20011252 HBTQPKLWGQUFHI-UHFFFAOYSA-N 472.538 3.981 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccnc4)CC3)cc12 20083466 LJNLTYRPXJFJRZ-AREMUKBSSA-N 498.635 3.549 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 20460804 IDQAVERMSPYFTO-IQGLISFBSA-N 496.585 3.846 0 40 JHAB O=C1CCCc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(Nc3ccccc3)c21 20478174 YDFNUDMHDAXAKJ-UHFFFAOYSA-N 457.534 3.790 0 40 JHAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)C[C@H](C)O1 21060593 KJSJELKVROBGQZ-HOTGVXAUSA-N 498.020 3.898 0 40 JHAB COc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(C(C)(C)C)cc5)no4)cnc32)cc1 21364088 JCZMIEIICVGNNX-UHFFFAOYSA-N 456.506 3.987 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3scc(-c4ccccc4)c3c(=O)n2C)CC1 21367319 CKYVVHVCDQZHIY-OAHLLOKOSA-N 485.631 3.944 0 40 JHAB CCCCn1c(CSc2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 21977462 LMPHXPGVICPFRB-UHFFFAOYSA-N 477.590 3.985 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(I)c3)C2)cc1 22258636 PEOIEEOPUROVRB-HNNXBMFYSA-N 484.359 3.639 0 40 JHAB CC(C)c1ccc(CN2CCN([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 22919020 BRYXYQKMJONHQS-QFIPXVFZSA-N 450.627 3.791 0 40 JHAB Cc1cc(C)cc(OCCN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c1 24188426 DHFOHPNIXGHSPS-UHFFFAOYSA-N 482.558 3.984 0 40 JHAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@H](O)Cn1c2ccccc2c2ccccc21 25233604 RBGOXQKCVWZUHS-IBGZPJMESA-N 453.477 3.890 0 40 JHAB O=C(/C=C/c1cccc(Br)c1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 25606215 WHRRVSZEHHKZEP-VOTSOKGWSA-N 459.369 3.918 0 40 JHAB CN(C)S(=O)(=O)c1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 28208402 NPJVXXSKAQFUGX-UHFFFAOYSA-N 491.657 3.803 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 34829197 DBAUNCDQDCXDCA-INIZCTEOSA-N 481.578 3.615 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 44883723 SVSXTMUNHDJDLS-CJAUYULYSA-N 496.585 3.679 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCN(c4ccccc4)CC3)nc2c1 49006450 KCECVYMYZSHMOJ-UHFFFAOYSA-N 472.520 3.946 0 40 JHAB CC[C@H]1CCCCN1C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 57503310 BSOBVUOWDSQBFV-KRWDZBQOSA-N 466.929 3.658 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(N(CC)CC)nc2)cc1S(=O)(=O)N1CCCCC1 58005174 BBKTXOCOLJKZAA-UHFFFAOYSA-N 460.600 3.753 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cccc(Cl)c1 59415077 VUEKREKCJIPFPM-SVQXRNPESA-N 456.974 3.684 0 40 JHAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3Cl)c2=O)c1 67218232 HTCQDVUIJRLBLS-UHFFFAOYSA-N 471.941 3.940 0 40 JHAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(Sc3nncs3)cc1)C2=O 78535273 MTXRSNICOUTNCX-ASSNKEHSSA-N 459.597 3.765 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 79214557 WEWBDDUPEVBKNW-HXUWFJFHSA-N 494.617 3.788 0 40 JHAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)O[C@H]1CCS(=O)(=O)C1 98000967 MMJDVQVDTXFUKU-BSKAQADGSA-N 477.538 3.609 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 98209754 GBDRLSCSVPGBDC-RUZDIDTESA-N 452.507 3.989 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1C 100664106 USXADNRLFZSHMY-IRXCLELFSA-N 455.510 3.901 0 40 JHAB O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 100749207 FDJGPBBZRXGNHB-GMLHRNBNSA-N 461.901 3.937 0 40 JHAB 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 101284649 VBUGPBVEQPTLFX-CQZISGEJSA-N 469.379 4.000 0 40 JHAB O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc(O)c1CN1CCO[C@@H](c2ccccc2)C1 101407675 UIPFSFIFUSFCFF-RUZDIDTESA-N 496.007 3.895 0 40 JHAB O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 216455355 GOCJVOJJFVUABF-UHFFFAOYSA-N 457.434 3.830 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 223040667 HMWDWJJNZUFZFZ-IAGOWNOFSA-N 470.380 3.640 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCSCc1cccc(C)c1)S(C)(=O)=O 223108106 AXJSQQFVZUNHRF-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 223292704 BUZBCYZZTNAYRG-FCHUYYIVSA-N 450.564 3.662 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223303339 FKVNMJMBJONNQR-QHCPKHFHSA-N 487.666 3.646 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224063384 NAYOOAIUYZTPND-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224392622 POVXHTABGYQEOD-HXUWFJFHSA-N 482.602 3.977 0 40 JHAB CN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(F)cc2)S1(=O)=O 224568794 JTFHLHDYNQQJIU-UHFFFAOYSA-N 452.507 3.560 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224698318 ANDOYWCCZMZQAR-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CN(c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1)S(=O)(=O)c1ccccc1 225014344 LUEKFALEBDTZSB-UHFFFAOYSA-N 451.548 3.601 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225483817 JXOIBCOGXKWRIL-XUZZJYLKSA-N 487.666 3.955 0 40 JHAB Cc1nc(C)c(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)s1 257230504 GCOVQTRSNGEQGW-XMMPIXPASA-N 492.041 3.964 0 40 JHAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3cccc(Cn4cccn4)c3)ccc2c1N 257250763 JNXBKVOKDCMZAU-FQEVSTJZSA-N 474.590 3.850 0 40 JHAB CN1CCC[C@]1(Cc1ccccc1)C(=O)N1CCC(CC(=O)Nc2ccc3nccnc3c2)CC1 257279695 OHTRFNIKLQIFBQ-NDEPHWFRSA-N 471.605 3.904 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)[C@H](c3ccccc3OC)C2)c1 257321758 WDCNBKYNWWVPCQ-QHCPKHFHSA-N 460.534 3.888 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1 260828244 NECXUAYQKIKHFF-HSZRJFAPSA-N 450.560 3.619 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 260908767 PTIZIJHFKNNUPR-YADHBBJMSA-N 487.666 3.873 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 408534710 UESPVZFIMWLBRQ-FQEVSTJZSA-N 452.532 3.666 0 40 JHAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Cl)ccc21 408573407 BFMFOYXRQOKMOP-UHFFFAOYSA-N 483.739 3.687 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)c(Cl)c1 408635933 JWZQPLFRFSOOJN-UHFFFAOYSA-N 454.976 3.714 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3C)C(=O)[C@H]2C1 408639311 FOTKHILWBQNMOC-PUHATCMVSA-N 472.541 3.795 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408659470 JVDZMAOYFHNPQR-WWLNLUSPSA-N 464.905 3.755 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408666271 PDODPNDBKMGVNL-ONGXBYRLSA-N 466.921 3.978 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3C2=O)s1 408690623 WCPUDJKOPQNLLO-UHFFFAOYSA-N 476.297 3.994 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1C(=O)N1CCCCCC1 408693006 AVFSPVDTSYKMAI-UHFFFAOYSA-N 452.598 3.516 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccco3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408831069 GYULOTIZUNNAAK-KIPYEAGPSA-N 478.570 3.844 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409408936 FGESAEKGZIBEFP-UHFFFAOYSA-N 487.965 3.769 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 409412253 CFVXXKPSRNLVBZ-UHFFFAOYSA-N 456.667 3.617 0 40 JHAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(Cn3ccnc3)o2)Cc2ccc(F)cc21 643557965 CBENVJWZCQHKCM-UHFFFAOYSA-N 481.572 3.773 0 40 JHAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCOCC1 2037905475 NMHIJCNVSGHYIT-RUZDIDTESA-N 456.970 3.890 0 40 JHAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cn(C)nc4C)c3N2)cc1OC 647112 CUHCTOWWULDCIT-QFBILLFUSA-N 478.475 3.533 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3 919466 CUQGUSLRUYWHLI-UHFFFAOYSA-N 497.960 3.739 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 1223926 IFINNUHXVVOLJU-UHFFFAOYSA-N 475.530 3.855 0 40 JHAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)COc2ccc(Cl)cc2)n1 1372768 NTWKUNKAEOCPQC-UHFFFAOYSA-N 492.923 3.658 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1 2224417 VDOSSGVQBZJPRO-UHFFFAOYSA-N 478.574 3.784 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@H]1c1ccc(Cl)cc1Cl 2227041 YPQRSFCDXYWHNB-CXAGYDPISA-N 465.333 3.510 0 40 JHAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c2C1 2637752 NPCAJTGJKZVGLE-OAHLLOKOSA-N 475.501 3.636 0 40 JHAB C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1 2637863 GODASEMIHYHGLU-IBGZPJMESA-N 455.514 3.708 0 40 JHAB CCOC(=O)[C@@](NC(=O)c1ccccc1OCC)(Nc1ccc(C(C)=O)cc1)C(F)(F)F 3103563 GDKCEFKYECQZFT-NRFANRHFSA-N 452.429 3.952 0 40 JHAB biogenic Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 3363844 LTBDVOCFUQCAPI-UHFFFAOYSA-N 497.525 3.638 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)cc1 3437521 DJXMTSRUEDVHJX-SFHVURJKSA-N 450.560 3.808 0 40 JHAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 4057825 YRCLNXAIBPJRBO-UHFFFAOYSA-N 491.057 3.909 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1CCc1ccccc1 8718159 DAYYXCCFJLTYIA-GBXCKJPGSA-N 464.591 3.669 0 40 JHAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)s1 8779840 AWZZPKQPMLVQCN-UHFFFAOYSA-N 472.552 3.858 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1 8995047 NPPURPGLRDEESL-XMMPIXPASA-N 498.580 3.534 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1 8995109 WINLZYSTQSVSRV-RUZDIDTESA-N 494.617 3.703 0 40 JHAB Cc1ccc(-c2csc(NC(=O)COC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 9127729 BSXVLFLHFPIPAD-UHFFFAOYSA-N 499.614 3.701 0 40 JHAB O=C(c1cccc(N2C(=O)CCC2=O)c1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242278 HPRQBKPCLIASIF-UHFFFAOYSA-N 486.509 3.920 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2Cl)cc1 9356431 FJWCUOVKFJVTJD-UHFFFAOYSA-N 484.965 3.892 0 40 JHAB Cc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1 9515156 KJWMDYQQUQQVBB-OAHLLOKOSA-N 492.527 3.876 0 40 JHAB CCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519682 RWKNXKINBPCJGI-UHFFFAOYSA-N 467.591 3.629 0 40 JHAB CC(C)c1ccc(NC(=O)[C@H](c2ccccc2)N(Cc2ccco2)C(=O)C[C@@H]2NC(=O)NC2=O)cc1 9601384 JUZUPNKOUAWTIY-UPVQGACJSA-N 488.544 3.710 0 40 JHAB CCCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OCC 9671388 VQZFUZZWNWRIRS-UHFFFAOYSA-N 492.594 3.546 0 40 JHAB Cc1nc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2)cs1 9671431 AUVVDYUUTQDPTG-UHFFFAOYSA-N 499.614 3.929 0 40 JHAB COCCN(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)C1=CCCCC1 9737238 AXKFBUCGFRUMTB-MHZLTWQESA-N 461.562 3.609 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9738869 KMCCKAPEYYUCHE-UHFFFAOYSA-N 481.618 3.732 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ncc(Cl)cc1Cl 9788302 SPHXUVPRZMABGE-MRVPVSSYSA-N 453.250 3.569 0 40 JHAB CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9904003 MVNDPGAXTHWOKX-IBGZPJMESA-N 473.576 3.571 0 40 JHAB CCc1ccc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 9940713 ACYVTHFGKDXDSX-RTBURBONSA-N 467.360 3.758 0 40 JHAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)Nc1ccc2c(c1)OCO2 9947146 TWTCBAXRJKOGFN-INIZCTEOSA-N 499.552 3.941 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(Nc3ccccc3F)s2)sc(C(N)=O)c1C 10316356 DQWCOKXEFRGZBC-UHFFFAOYSA-N 495.583 3.797 0 40 JHAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2cc(Cl)ccc2Cl)c2nccn2C)c1 10747582 CFMHIGMRVRZABB-GOSISDBHSA-N 456.351 3.812 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)n1 11171867 ZRBYWMYWKGKKTD-UHFFFAOYSA-N 451.548 3.893 0 40 JHAB 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CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226057658 LPEKUGPQZSETDZ-UHFFFAOYSA-N 486.594 3.832 0 40 JHAB COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 252514504 CQYWBLJYLUSQRQ-XQBPLPMBSA-N 466.987 3.511 0 40 JHAB O=C(O)c1cccc(F)c1OCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccccc1F 257249728 JJNJSYYCZAZDOY-UHFFFAOYSA-N 455.413 4.000 0 40 JHAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2C[C@H]3CN(C(=O)c4ccc(Br)cc4)CC[C@H]3O2)O1 257300393 RUCLFGMSVLCZRM-RBTCRBIMSA-N 452.389 3.777 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260832629 KYUBDMMODZEBEQ-MRXNPFEDSA-N 466.987 3.843 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260890243 CWVAFPHRZUHKKU-YKSBVNFPSA-N 487.666 3.737 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260929878 HLNHXJDJFKKTAD-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB Cn1nnc(-c2ccc3c(c2)[nH]c2nc(Cc4ccccc4)nc(N[C@H]4CC[C@H](N)CC4)c23)n1 299817087 AZXXGVPWWKWGAE-IYARVYRRSA-N 453.554 3.574 0 40 JHAB in-vitro COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 408636874 VHOXCIXQZHTBAH-UHFFFAOYSA-N 476.595 3.983 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408643271 QYPABOOGOFLLAQ-NUEVYEGOSA-N 472.541 3.909 0 40 JHAB Cc1nnc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)s1 408683650 IOOXJGOHDLHFLJ-HFAUCSAZSA-N 467.976 3.798 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408879780 DFFDTJJZOZDYHB-CNSVBDKNSA-N 467.978 3.781 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc2)cc1 408914852 YBZXQCIRSNXPQS-UHFFFAOYSA-N 456.520 3.694 0 40 JHAB Cc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409062569 WVPVNQULFKRTCP-WXUIRWOTSA-O 463.355 3.774 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1 409150639 DCZHTVPJZBCVTC-UHFFFAOYSA-N 473.643 3.658 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2CC)cc1 409165859 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492.553 3.714 0 40 JHAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 918097 QHPYVCCLEGOCEI-UHFFFAOYSA-N 496.541 3.698 0 40 JHAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc([C@@H]4CCCN(C(=O)c5ccccc5)C4)[nH]c32)cc1 1334464 BDJDFUQWEKHWGP-HXUWFJFHSA-N 470.577 3.880 0 40 JHAB Cc1c(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(=O)n(-c2ccccc2)n1C 2661662 NIVDHONIHBLPFI-UHFFFAOYSA-N 458.518 3.640 0 40 JHAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2cccc(Br)c2)C1=O 3295758 ULMJKZNUMWCZHJ-IBGZPJMESA-N 455.255 3.897 0 40 JHAB O=C(CN1CCCc2ccccc21)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 3348841 KYCBLCIEVNGNMG-ZHZULCJRSA-N 455.967 3.945 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCN3C(=O)c4ccccc4C3=O)nc2c1 3454600 DJVINBDGUBQPHI-UHFFFAOYSA-N 471.494 3.518 0 40 JHAB CN(C(=O)/C=C/c1ccc2c(c1)OCO2)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 3614945 ZJXKVBRFOHOZKZ-CUVMYHFPSA-N 458.470 3.996 0 40 JHAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCc2ccccc21 6141962 JYJKFPHFTQEGGV-MRXNPFEDSA-N 468.506 3.761 0 40 JHAB COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccccc1Cl 8437082 QVMGRWGMCXRVJN-NLWGTHIKSA-N 472.847 3.738 0 40 JHAB CC(C)COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC(C)C)[C@H]1c1ccc(Br)cc1 8438604 REAVNVMUGROIJN-VAWZGJIGSA-N 483.399 3.887 0 40 JHAB CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1 8671429 VBBFXVUISMHSDO-UHFFFAOYSA-N 452.555 3.681 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994907 PZCDGTPBWISKKW-SQJMNOBHSA-N 480.609 3.772 0 40 JHAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)C2=O)cc1 9056677 OEDFEQBGQKZJEI-WXVAWEFUSA-N 455.514 3.929 0 40 JHAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 9094873 GQOITZXZOYHORI-QFIPXVFZSA-N 458.967 3.555 0 40 JHAB C[C@H](Sc1nnc(CCC(=O)Nc2ccccc2Cl)n1C)C(=O)Nc1nccs1 9095946 MNQJCJDWWMGJCL-NSHDSACASA-N 450.977 3.616 0 40 JHAB CC(C)(C)OC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)[C@@H]2c3ccccc3C=NN21 9190696 JTRRBENGAAKGQK-HBMCJLEFSA-N 476.529 3.707 0 40 JHAB 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O=C(CCN1CCSC1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 9666756 REIJUGCVTGPNNU-UHFFFAOYSA-N 487.647 3.827 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)n1 9699440 PWCUNLBJPUGHQZ-GFCCVEGCSA-N 465.004 3.924 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9961030 STDCQTGISWTTRR-JOCHJYFZSA-N 459.612 3.801 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)N(c3nccs3)C3CCCCC3)CC2)cc1 10025784 LVLXXADQMPDLIF-FQEVSTJZSA-N 490.695 3.902 0 40 JHAB COc1ccc2sc(N(Cc3ccccn3)C(=O)CS(=O)(=O)c3ccccc3)nc2c1 10187597 CSQMKVZKSKEGSY-UHFFFAOYSA-N 453.545 3.707 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)n1 10992767 LXZAGHHVQLLFNB-UHFFFAOYSA-N 491.577 3.669 0 40 JHAB CSc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11464156 DDKRHOYVJGRZDA-AWEZNQCLSA-N 498.026 3.816 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(C)cc3)ccc2N2CCOCC2)cc1 12532506 RNFJQYKAPVQRKP-UHFFFAOYSA-N 495.601 3.822 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 12548321 ZEKHUUUOENNUFJ-LJQANCHMSA-N 477.571 3.615 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1 12594394 FKAHHPXQPLWSFW-LJQANCHMSA-N 475.574 3.974 0 40 JHAB COc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)cc1OC 12737701 AWPNQTCJFFBYFK-UHFFFAOYSA-N 478.920 3.883 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1(c2ccc(Cl)cc2)CCC1 12748980 MBCPMSCNQRSOSS-UHFFFAOYSA-N 452.935 3.560 0 40 JHAB COc1ccccc1-c1cc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)on1 12763691 SPAWWOFLIHDINK-UHFFFAOYSA-N 492.395 3.619 0 40 JHAB COC(=O)c1sccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 12787618 MWLZRRHINSBNED-UHFFFAOYSA-N 472.544 3.547 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(NS(C)(=O)=O)cc2)c(C)n1CCc1cccs1 12992209 IJMUWMWFGFYCGN-UHFFFAOYSA-N 460.577 3.820 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(S(C)(=O)=O)cc1)CC2 12993976 MZIGKFBWUJNMRV-AREMUKBSSA-N 480.586 3.694 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024186 NBUWHRUSLCAHEF-MHECFPHRSA-N 481.572 3.624 0 40 JHAB C[C@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@H]3C)c3ccccc3n12 13085758 HAICYTWTENBBMR-GBESFXJTSA-N 482.654 3.967 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2noc(-c3ccccc3)c2c1 13164995 AGZGIJOKUQUSIF-UHFFFAOYSA-N 493.541 3.777 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NC3CCCC3)nnc12 13562346 IMZSLSAMTWZTPS-CALCHBBNSA-N 468.627 3.624 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1Cl 13571803 HZVKXNXAKWSDDD-QGZVFWFLSA-N 462.911 3.576 0 40 JHAB COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1O 13882152 ARVRHBGUJIGLGX-KZVLXBEFSA-N 497.576 3.588 0 40 JHAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)c1ccc(S(N)(=O)=O)cc1 14168941 HGXPILSUEBLFLR-HNNXBMFYSA-N 489.623 3.660 0 40 JHAB O=C1NC2(CCCCC2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 14358508 FBOGFPFRMZTNGH-SFHVURJKSA-N 454.914 3.865 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)C(=O)N(Cc3cccs3)C1=O)CC2 15282994 HVIXXSZSPQRJNJ-QHCPKHFHSA-N 491.569 3.661 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c1 15433480 GMZFDYBDZFZMDL-UHFFFAOYSA-N 463.509 3.814 0 40 JHAB COC(=O)c1c(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)sc2c1CCCC2 15550730 AFFABMGLUYUTTH-UHFFFAOYSA-N 455.580 3.703 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3Br)nc2s1 15771445 BEOWGYDBFBPVQO-UHFFFAOYSA-N 499.346 3.831 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1)S(=O)(=O)c1cccs1 16103879 PQVXVXZYBHIXMA-UHFFFAOYSA-N 482.486 3.912 0 40 JHAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c(F)c1 16680284 ZWDAQSJSWOMMTP-FQEVSTJZSA-N 452.269 3.741 0 40 JHAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nc(C)c(C)n2C2CCCCC2)c1C(N)=O 19353483 BNFJLEIYYYNZFY-UHFFFAOYSA-N 462.572 3.913 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1C(C)(C)C 19526626 PYJXOTSRMOAFJK-QFIPXVFZSA-N 460.538 3.610 0 40 JHAB O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20454287 VZVITHJTLSKRQW-UHFFFAOYSA-N 457.434 3.830 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20494993 FUMWHAJIXOGMFC-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(OC)cc3)c3ccccc32)cc1 20574194 ZCRYAZIZEQXVMA-SANMLTNESA-N 489.553 3.622 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)CC1 20765811 QRTKOFQOHLQHDL-UHFFFAOYSA-N 491.613 3.799 0 40 JHAB CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2)nn1 21533805 WXMIACFTNUEYOS-UHFFFAOYSA-N 475.445 3.506 0 40 JHAB Cc1cccc(C)c1-n1c(S[C@@H]2CCCCNC2=O)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 22201868 HXUZOYVLVANTMV-HXUWFJFHSA-N 499.662 3.562 0 40 JHAB COc1cccc(-n2ccnc2SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 23935309 TWRUIAVZLASEMJ-UHFFFAOYSA-N 477.512 3.736 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1cccs1)N1CCC(C)CC1 27573760 OOGVXOZMGZSFLJ-GOTSBHOMSA-N 452.624 3.866 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 28469531 WALLOSGYUXECTG-GASCZTMLSA-N 452.960 3.707 0 40 JHAB CN(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(=O)(=O)c1ccc(F)cc1 30551941 IEYYDMSQMFVEHR-UHFFFAOYSA-N 461.603 3.529 0 40 JHAB CC(C)(C(=O)N1CCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)CC1)c1ccccc1 31244874 KDTQBIXORHIZFI-UHFFFAOYSA-N 453.970 3.729 0 40 JHAB CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31430171 AYIQTEGLGSNULP-NLJOTIRTSA-N 499.560 3.957 0 40 JHAB CCOC(=O)c1sc(NC(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)OCC)c1C 31660798 POVNFTANWSWVQS-UHFFFAOYSA-N 494.614 3.602 0 40 JHAB O=C(NCc1ccccc1)NC1(C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)CCCC1 32809499 SSBOIHDKEVCXSJ-OAQYLSRUSA-N 450.539 3.555 0 40 JHAB Cc1cccn2cc(COc3ccc(C(=O)N4C[C@@H](C(=O)N(C)C)Oc5ccccc54)cc3)nc12 32899590 PXXQTGLCDYFTIU-DEOSSOPVSA-N 470.529 3.718 0 40 JHAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc(F)cc3Cl)n(C)c(=O)c1n2C 33287686 BVXLVISOVHEUMU-UHFFFAOYSA-N 460.918 3.957 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1OC 33778041 FCPDDDXHEZISRR-UHFFFAOYSA-N 495.553 3.885 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 35830103 YGDSCLUUHVCJHS-UHFFFAOYSA-N 458.921 3.898 0 40 JHAB Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccc(N4CCCC4=O)cc3)CCCC2)cc1C 40023379 CVSRMYJTTPNALW-UHFFFAOYSA-N 454.592 3.833 0 40 JHAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc(C(C)C)nc21 40072542 KIVATLGESQPEQG-UHFFFAOYSA-N 478.332 3.965 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)cc1 40283033 VWNBIZXJFPRUQZ-RPWUZVMVSA-N 457.486 3.923 0 40 JHAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCC(Cc3ccccc3)CC2)=C1C(=O)OC 57415683 ZBOUDLMUXVXHJD-VWLOTQADSA-N 463.578 3.821 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cccc5C)nc34)n2)cc1 57503586 DKFROTSLJBRDMJ-UHFFFAOYSA-N 454.490 3.777 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2cc(F)ccc2N2CCN(C)CC2)cc1Br 58162697 HYRRBZDJGNZGQD-CQSZACIVSA-N 450.352 3.840 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NCc1ccc(F)cc1F 67291224 DJCSRZQCDQXRGX-UHFFFAOYSA-N 495.507 3.860 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(Cl)ccc2Cl)c1C 71327052 IFLDGHRHRJSKDC-UHFFFAOYSA-N 476.320 3.961 0 40 JHAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)S1 96116882 HQMRELZIVKVIBH-YJYMSZOUSA-N 468.535 3.763 0 40 JHAB COCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(OC)ccc21 100873182 CXWUDZBVXMHAHT-ZZEZOPTASA-N 468.316 3.704 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 101359120 RZMCTNYJWIFFMY-POTDNYQPSA-N 493.519 3.565 0 40 JHAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 102770459 XJJRKUPBRQQAKR-TZOBPFOUSA-N 498.457 3.736 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 108159066 OPDIVWBGYVQUSE-UHFFFAOYSA-N 497.577 3.506 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2cc(Br)ccc21 222886393 XMMKIIDWJVVZSE-UHFFFAOYSA-N 463.397 3.756 0 40 JHAB CCCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 224027293 RZCDGNSVCRPEMX-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB CCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1 224321752 BMYUUQZWRDHPSC-UHFFFAOYSA-N 462.637 3.954 0 40 JHAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 224357957 LNMHSFAGHWMGDI-UHFFFAOYSA-N 468.978 3.525 0 40 JHAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 224787730 TVHKXXOEWFKWIT-UHFFFAOYSA-N 483.428 3.807 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225275899 GCUZKTGKUDHIGS-QHCPKHFHSA-N 491.629 3.706 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c1 225620188 AIMZXIDLBLILHW-UHFFFAOYSA-N 456.948 3.551 0 40 JHAB O=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2c1ccc1ccccc21 225825365 LUZCXPOUKNCYQW-UHFFFAOYSA-N 465.527 3.800 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2cccc(C)c2)cc1 226031453 WPYOGWRFWBAWRE-UHFFFAOYSA-N 450.560 3.920 0 40 JHAB CN(C)CC(=O)Nc1cc(-c2c[nH]nc2[C@H]2CCCCN2CCOCc2ccccc2)ccn1 257332602 XXZJUWLRBKUQNL-HSZRJFAPSA-N 462.598 3.716 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4ccc(C(=O)O)cc4)C[C@H]3C[C@H]21 257332760 XYNMAAMPOPOEMD-ONOGEGBSSA-N 450.535 3.963 0 40 JHAB NC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1 257337326 YSJBRJMANSNRHY-FQEVSTJZSA-N 457.379 3.719 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 260846696 XYVVQVSJGOYODL-UWJYYQICSA-N 478.611 3.915 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408662444 IQKGWANMRBFKHW-UHFFFAOYSA-N 477.311 3.526 0 40 JHAB CCC[C@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 409385578 AQCDEKCIVJLXQV-INIZCTEOSA-N 453.402 3.945 0 40 JHAB CC(C)(C)S(=O)(=O)c1ccccc1-c1no[n+]([O-])c1-c1ccccc1S(=O)(=O)C(C)(C)C 524734603 UTPTVNLULDTPAL-UHFFFAOYSA-N 478.592 3.786 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4cc(C)cn4)c3)C2)cc1 585271472 HZGJZTCGOIUBGH-HHHXNRCGSA-N 465.594 3.611 0 40 JHAB COc1ccc2c(ccn2CCNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c1 604404295 BPDSHXHQCJTPJV-HXUWFJFHSA-N 492.528 3.670 0 40 JHAB biogenic CN(CC(=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1ncnc2[nH]cnc12 615448720 UCLWDBDPBDDCJI-SFHVURJKSA-N 480.454 3.590 0 40 JHAB CC(c1ccccc1)(c1ccccc1)c1nn2c([C@H]3CCCN(S(C)(=O)=O)C3)nnc2s1 1505838435 LIESGUPXKCBPBB-KRWDZBQOSA-N 467.620 3.679 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1 2037911990 ATBSAROVSFOTLC-QHCPKHFHSA-N 484.014 3.959 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2c1C 926461 RACGICAEILTOAI-UHFFFAOYSA-N 474.565 3.818 0 40 JHAB CCOC(=O)c1cnc(SCC(=O)N(Cc2ccc(OC)cc2)c2ccc(F)cc2)nc1N 929287 XCXHYAPOOTYLGN-UHFFFAOYSA-N 470.526 3.709 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1Br 958967 BXNPDJNEZNMBOD-LJQANCHMSA-N 470.327 3.985 0 40 JHAB CCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21 1025412 TZGRMNCREJZQHO-UHFFFAOYSA-N 473.562 3.528 0 40 JHAB COc1ccc(-n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1Cl 2337007 MXAGHEPBGBJEQF-CQSZACIVSA-N 451.914 3.727 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc21 2652906 LFSMRFRIDXUESD-UHFFFAOYSA-N 479.558 3.860 0 40 JHAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 2706657 SSWSNDOSDNYBAM-HSZRJFAPSA-N 489.572 3.694 0 40 JHAB CCS(=O)(=O)N1CCC[C@@H](c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)C1 2732271 JNCYXCMRGWCEIA-OAHLLOKOSA-N 467.020 3.709 0 40 JHAB O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NCc1ccco1 2967552 YPOXNBAZROZAHY-NRFANRHFSA-N 486.553 3.951 0 40 JHAB O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3246035 DSCWZLUGMFRHBW-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)sc2c1CCCC2 3424880 YHWOGHRMDDAMDR-UHFFFAOYSA-N 456.380 3.806 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2C)cc1 8850011 KGFBMXLIDWYJSB-LJQANCHMSA-N 466.563 3.718 0 40 JHAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1cn(C)c2ccccc12 9095963 WEAPXWJQOBLMMY-UHFFFAOYSA-N 467.982 3.908 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H]1C[C@@H](C)OC1=O)n2-c1ccccc1OC 9198946 BMDWGKKFJZISIQ-VFNWGFHPSA-N 489.619 3.861 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCC[C@H]2CCCC[C@@H]21 9218243 FMVLXAKHWYTPGF-XLIONFOSSA-N 459.591 3.516 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1F 9303208 YBASNYPYQFDMAA-KGLIPLIRSA-N 485.541 3.776 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)c(C)c1 9303457 UHYOEGPYULXGDE-HNNXBMFYSA-N 458.613 3.806 0 40 JHAB CC1=C[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3Cl)N2c2ccccc21 9340930 YJYDSMJKSIHBNT-AAKLWPEZSA-N 476.960 3.977 0 40 JHAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 9412011 IDGWRWIBEWJLPF-RLWLMLJZSA-N 477.467 3.899 0 40 JHAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c2ccccc2O1 9465765 MMXOEFPUFZVLRW-REWPJTCUSA-N 478.936 3.624 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1OC 9487110 WABLIAWMXBCSKT-UHFFFAOYSA-N 472.607 3.898 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NCc1ccccc1 9663680 MGCVWWBNIIZCSC-UHFFFAOYSA-N 475.332 3.729 0 40 JHAB Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(Cl)c1 9698940 YLXSPYVUKLLCER-UHFFFAOYSA-N 494.802 3.892 0 40 JHAB CCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 9713276 VMCXVXSMTQMFMG-MRXNPFEDSA-N 455.518 3.518 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nc(C)c(C)n1CC(C)C 9791606 UKSNCQYKYOVRSG-QGZVFWFLSA-N 452.646 3.834 0 40 JHAB Nn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 9958109 KJRRDBYODJDBIB-UHFFFAOYSA-N 473.864 3.854 0 40 JHAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2cc(Cl)ccc2Cl)c2nccn2C)c1 10747601 CFMHIGMRVRZABB-SFHVURJKSA-N 456.351 3.812 0 40 JHAB O=C(CSCc1ccccc1)Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCCC2 12010436 OAECZDQJIPJJGU-UHFFFAOYSA-N 461.547 3.966 0 40 JHAB O=C(Nc1ccc(F)cc1)C(=O)N(c1cccnc1)[C@H](C(=O)NCc1cccs1)c1ccco1 12641572 PLLCNNYFJCURHA-NRFANRHFSA-N 478.505 3.905 0 40 JHAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc4c(cc3Cl)OCO4)C2=O)cc1 12789468 CQTRIHGXRZSYDF-QHCPKHFHSA-N 457.914 3.772 0 40 JHAB O=C(COc1ccc(F)cc1Br)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 12809770 IIADGBPVMZYHMI-UHFFFAOYSA-N 497.386 3.731 0 40 JHAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1OC(C)C 12901071 SVEPHGCWMRBPQI-UHFFFAOYSA-N 472.607 3.508 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccccc1SC(F)F)(C3)C2 12999967 NBBTZSLLDWBJTM-BXBLUCELSA-N 452.523 3.958 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 13060486 QEPFPAQQDJDZQS-ZXXUSRDYSA-N 451.636 3.704 0 40 JHAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)n1Cc1ccco1 13070878 RWLXVOPJWBIZMG-BJMVGYQFSA-N 488.009 3.946 0 40 JHAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2n1 13137443 OZOLIYNIFWSMMN-UHFFFAOYSA-N 494.400 3.762 0 40 JHAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)c(OC)c1 13496394 GMLRUAYUHRFBEI-QFIPXVFZSA-N 493.637 3.967 0 40 JHAB COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 13504654 SOEPLDXYFBQFKN-RUZDIDTESA-N 458.541 3.781 0 40 JHAB O=C(O)c1cc(NC(=O)c2ccccc2I)ccc1I 13957519 MAXOHQQYJAQMPT-UHFFFAOYSA-N 493.038 3.846 0 40 JHAB O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1 16524349 LFWVBFXHUFJFRX-UHFFFAOYSA-N 497.418 3.991 0 40 JHAB COc1ccc(-c2cn3cccnc3n2)cc1NS(=O)(=O)c1ccc(Br)cc1 16959605 ODDFVDOFWBAPIO-UHFFFAOYSA-N 459.325 3.968 0 40 JHAB COc1ccc(CNC(=O)C[C@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935831 XKCLPAOOFUIVSX-XMMPIXPASA-N 468.575 3.772 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 20493620 JZOBTDCRZIJYCT-LSDHHAIUSA-N 454.976 3.779 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20494990 FUMWHAJIXOGMFC-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 20749944 CTRBECAMNRLZJP-UHFFFAOYSA-N 464.543 3.796 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Br)cc2F)c1 22229870 XPQMNIYPZYEBKZ-KRWDZBQOSA-N 471.348 3.697 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)NCc1ccc(COCC(F)(F)F)cc1 22431723 YGXPHQIMXHLIOY-UHFFFAOYSA-N 451.489 3.944 0 40 JHAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N(C)Cc1c(F)cccc1Cl 23529495 XPNLGCJKSGCQGY-NSHDSACASA-N 452.857 3.823 0 40 JHAB COc1ccc(CN2CCN(C(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)CC2)cc1F 24601825 OEAGWWQSYLKHJO-UHFFFAOYSA-N 473.976 3.684 0 40 JHAB COc1cccc([C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)N(C)C)c1 27595809 AKEBCHLKCHIYAC-LOSJGSFVSA-N 483.634 3.570 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(C)c1 28207681 CXGVFADJJURVMV-UHFFFAOYSA-N 455.374 3.806 0 40 JHAB CC(=O)Nc1ccc(CNC(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)cc1 32616657 NCAZEZPQRHHBGN-UHFFFAOYSA-N 472.954 3.794 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cnn3c(-c4cccs4)ccnc23)CC1 32720812 AQXWKSGVHQEVSW-UHFFFAOYSA-N 475.530 3.677 0 40 JHAB CC(=O)NCCc1ccc(C(=O)COC(=O)c2c3c(nn2-c2ccccc2)CCCC3)s1 32814955 PHFYDSZNQWVLHT-UHFFFAOYSA-N 451.548 3.531 0 40 JHAB O=C(N[C@@H](c1ccccc1)c1cc2ccccc2o1)c1cccc(S(=O)(=O)N2CCOCC2)c1 32845920 LTFGKZNICIKYRN-VWLOTQADSA-N 476.554 3.973 0 40 JHAB Cc1cccn2c(=O)cc(CSc3ccccc3NC(=O)CN3C(=O)c4ccccc4C3=O)nc12 33026102 XAAMJGBXJWZLLX-UHFFFAOYSA-N 484.537 3.530 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C 35146124 YVSQAWGMPYQJCO-LBPRGKRZSA-N 477.949 3.838 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)Nc3ncnn32)cc1OC 39420438 LZSOSGFLUUKJIS-JOCHJYFZSA-N 465.510 3.630 0 40 JHAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1 49581399 DRAIAMACLQFFLK-FQEVSTJZSA-N 472.549 3.521 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3C)nc3[nH]ncc3c2=O)cc1 51316514 VRLMWYAPEABUFE-UHFFFAOYSA-N 453.499 3.686 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)c1 57333736 UWKUIRQPFXYTIJ-UHFFFAOYSA-N 477.355 3.868 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)Nc1cccc(Br)c1 57489539 FCGKDGJYFIHNJA-UHFFFAOYSA-N 456.321 3.615 0 40 JHAB CN(C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)c1ccccc1 57503351 SNYLKQCJLGIFNZ-UHFFFAOYSA-N 460.881 3.529 0 40 JHAB O=C(CCCOc1ccc(I)cc1)Oc1ccc(C[C@H]2COC(=O)N2)cc1 62569497 AFUXNQUMYYNKDG-INIZCTEOSA-N 481.286 3.707 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccn(CCc4ccncc4)n3)cc2)cc1 62613581 HAHYFBONAJFYPU-UHFFFAOYSA-N 475.574 3.907 0 40 JHAB O=C(OCc1cccnc1Cl)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 65565199 YKDWTPWPOWHURC-UHFFFAOYSA-N 478.876 3.778 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2=O)cc1 67673579 YXGIAZXIDKDHMN-UHFFFAOYSA-N 499.976 3.972 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(Cl)c4)CC3)nc2N)cc1 71771677 LZQOSHUXPZRKMA-UHFFFAOYSA-N 472.014 3.995 0 40 JHAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101217498 DTPFVUPVGPACTP-SMIHKQSGSA-N 478.476 3.903 0 40 JHAB C[C@H](CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1)OC(=O)[C@@H]1C[C@H]1c1cccc(F)c1 106802894 WUCCWUOXJPJQOP-RBZNUJCTSA-N 468.544 3.948 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 108174256 QNHHBVWJOWKANR-DJKKODMXSA-N 468.487 3.969 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216277312 NTFFQXAGEAHLTP-QFIPXVFZSA-N 483.634 3.536 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 222477649 NKWQYOPVNFRIFZ-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223068120 HNBHGZWDSFUOCY-RBUKOAKNSA-N 494.057 3.601 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)sc2c1CCCC2 223227690 LWEGQVAAVOGHCC-UHFFFAOYSA-N 492.604 3.627 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 223511918 MUKHYADUPPQSMF-JOCHJYFZSA-N 493.629 3.744 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(F)cc2)cc1 223594420 XGLXZOSGFVVPSA-UHFFFAOYSA-N 460.502 3.664 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223622919 KMBKJQLXQCSRRI-XMMPIXPASA-N 487.666 3.793 0 40 JHAB COc1cc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(OC)cc1Cl 223651274 YMKSIZGJWAQFPP-UHFFFAOYSA-N 499.029 3.616 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(C)cc2)cc1OC 223717080 NMNDZFHIKJXSRE-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB C[C@H](CNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccccc1 224003137 UDFMZDUJFCZGJS-JOCHJYFZSA-N 477.630 3.727 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224030006 WAAKKVOXOHFDGK-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)ccc21 225085118 LCODEEMKNPRVLF-UHFFFAOYSA-N 474.391 3.794 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 225197774 JYEZZHGXQDEWBP-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 225384004 ZRQAWFWMVRLJQR-QFIPXVFZSA-N 456.583 3.979 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225547021 OZJNLEZCURWHMX-IBGZPJMESA-N 465.015 3.888 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(C(F)(F)F)cc2O3)cc1OC 225822650 RMXGKOPBGDIHPB-UHFFFAOYSA-N 485.480 3.911 0 40 JHAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1 257259852 LAICDGYBNRQVKO-UHFFFAOYSA-N 456.506 3.878 0 40 JHAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2nccs2)CCO1)N1CCCCC1 257284593 PDHJDILNASBABL-QFIPXVFZSA-N 450.004 3.849 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C 260763061 GGAHGKBGEQGFOD-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 260769693 QPKUNOFFXOIUKG-BXKMTCNYSA-N 482.558 3.538 0 40 JHAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)OCCO2 260832510 KGGJUMIOMWSFHN-APWZRJJASA-N 478.998 3.530 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260865515 CGQKTPNVGWCDER-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 261045634 ZESSUUFEFZYKKA-UXHICEINSA-N 491.629 3.541 0 40 JHAB CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1F 408561871 WILWKDFZSSIATN-UHFFFAOYSA-N 472.494 3.684 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1 408614937 KAHFNOSWCLYDBA-IBGZPJMESA-N 477.586 3.997 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl 408615713 CNOFDMQHALLWCR-UHFFFAOYSA-N 451.976 3.581 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)CC1=O 408658541 JPQOASHYSGSYBU-NLEAXPPASA-N 476.529 3.579 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408664813 PIXBNLIXUMKDFO-DAQNBYSMSA-N 458.514 3.746 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1C 408673892 XYIQXHNLGLSESJ-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)C2=O)c1 409104087 IPXAELCGCICZEF-OEAKJJBVSA-N 485.496 3.804 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1C 409362833 GTQBDLXYHKGEHS-UHFFFAOYSA-N 467.385 3.806 0 40 JHAB O=C(Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 624256054 JFNMHHZARZQYDG-UHFFFAOYSA-N 493.527 3.996 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cncs3)CCO2)C1=O 643556662 ONPBVTRTXAUCKN-RUZDIDTESA-N 471.623 3.788 0 40 JHAB O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1cccc(F)c1)CC2 643565930 NADFHEHQLYXYQY-UHFFFAOYSA-N 463.557 3.689 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1cccnc1)CC2=O 958317711 GSESKDDLMSGYPM-DQEYMECFSA-N 490.648 3.756 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC1CC1)CC2=O 958317907 YYICJKBSQKQOHM-GOTSBHOMSA-N 453.627 3.570 0 40 JHAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)Cn2ccnc2C(C)C)Cc2ccccc21 2037916127 PYIPNMLIFJLEHI-UHFFFAOYSA-N 453.631 3.750 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccccc2I)sc(C(=O)OC)c1C 663012 WGHAUBOOCXDGMG-UHFFFAOYSA-N 473.288 3.877 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccnc3)n2)cc1OC 919859 MABNFNAKVQYAPQ-UHFFFAOYSA-N 464.469 3.983 0 40 JHAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc1 2094786 RTHHDSQMKXLXJX-FIPFOOKPSA-N 495.535 3.790 0 40 JHAB biogenic CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)N[C@@](C)(c2ccc3cc(OC)ccc3c2)C1=O 2664133 FNFHTUZTQAZBJM-SANMLTNESA-N 477.517 3.620 0 40 JHAB CCc1c(C)sc(NC(=O)c2cccc(C(=O)Nc3sc(C)c(CC)c3C(N)=O)n2)c1C(N)=O 2767598 KRQDEUDJMFQWBP-UHFFFAOYSA-N 499.618 3.649 0 40 JHAB O=C(Sc1nnc(NCc2ccccc2)s1)c1cccc(S(=O)(=O)N2CCCC2)c1 3328712 CNASKINMXLBTPI-UHFFFAOYSA-N 460.606 3.867 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1ccc2c(c1)OCCO2 3345755 REIGHXMOSTWFFI-UHFFFAOYSA-N 477.856 3.952 0 40 JHAB CCOC(=O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 8400459 HYDIUUKWMGLZEQ-UNOMPAQXSA-N 454.504 3.612 0 40 JHAB COCCCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789629 YXXITLOQZNPPPP-CLOONOSVSA-N 451.954 3.889 0 40 JHAB biogenic COC(=O)c1sc(NC(=O)CSc2nnc3ccc4ccccc4n23)c(C(=O)OC)c1C 8844361 VJLJLSOPANIEHY-UHFFFAOYSA-N 470.532 3.556 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)c1 9124414 VUWIKCQZTQTOQZ-MRXNPFEDSA-N 454.552 3.764 0 40 JHAB Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c(=O)n(-c2ccccc2)n1C 9125001 HKSOIOSVIJFPKP-UHFFFAOYSA-N 463.563 3.506 0 40 JHAB O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 9144758 HZHNOQGGZSOVNB-LDADJPATSA-N 457.559 3.815 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)C1 9152497 XYWGAERHIGHCPC-SFHVURJKSA-N 493.589 3.507 0 40 JHAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C 9217286 RHCYAZOJZGNTHD-JOCHJYFZSA-N 467.953 3.675 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccccc1 9303267 ODOUJMMLONIHKK-ZFWWWQNUSA-N 458.613 3.982 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cn2nnc3ccccc32)cc1 9446514 NAXQMUUYWAVSNR-UHFFFAOYSA-N 475.574 3.907 0 40 JHAB O=C(CSc1nc2ccccc2n1C(F)F)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9468517 BWVQDBPEYQORTM-UHFFFAOYSA-N 466.535 3.947 0 40 JHAB CC(=O)N[C@@H](CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 9492366 FNQBZLOVJDQBOD-QHCPKHFHSA-N 451.548 3.718 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1 9713479 CGEBBZMXQNAJST-UHFFFAOYSA-N 452.580 3.757 0 40 JHAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9728272 CDWNRQORKZUMAK-UHFFFAOYSA-N 464.543 3.720 0 40 JHAB O=C(NCCc1ccccc1F)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9790482 CBMBCIOITDFTEF-UHFFFAOYSA-N 470.522 3.760 0 40 JHAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 9805601 NEWYOQVCBJSMNC-UHFFFAOYSA-N 460.357 3.934 0 40 JHAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21)NCc1ccc2c(c1)OCO2 9829894 FWXNMNNUVLKCBS-UHFFFAOYSA-N 480.517 3.799 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCOC 9834574 RLDFPRTYRXFEDX-UHFFFAOYSA-N 453.520 3.919 0 40 JHAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1 9856767 CRKPFLXVNKCCOC-UHFFFAOYSA-N 462.527 3.872 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1 9866233 SQOVKQLYUIZYMA-UHFFFAOYSA-N 496.523 3.605 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9885624 FPWKRJYQBSTOLS-CQSZACIVSA-N 473.542 3.699 0 40 JHAB COc1ccc([C@@H](CNC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)N2CCCC2)cc1 9944334 JLXYUAIXPHXIAT-RUZDIDTESA-N 468.573 3.706 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2Br)C1 9974747 OTRCTYZHTOJWDA-HNNXBMFYSA-N 467.385 3.806 0 40 JHAB COc1ccc(C)cc1-n1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc2c1=O 9987409 AJEJDBYFUPHTEG-UHFFFAOYSA-N 466.563 3.563 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1 10272757 DNTGERRNBWHBED-UHFFFAOYSA-N 463.968 3.604 0 40 JHAB CCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nnc1-c1ccc(Cl)cc1 11064443 ZLXVRTFIBOQNIR-IBGZPJMESA-N 470.982 3.837 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCCC2 12064222 MTFGAYDAPBUHOG-UHFFFAOYSA-N 475.636 3.659 0 40 JHAB O=C(NCc1ccc(Br)o1)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1 12360432 KVYVIEJZDQKYSN-UHFFFAOYSA-N 470.205 3.772 0 40 JHAB NC(=O)Cc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)s1 12568869 FQUQDUCNRJZLEE-HNNXBMFYSA-N 477.011 3.842 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2CCC(C(=O)N3CCCC3)CC2)c(Br)c1 12779847 AVAVVNPOVXQINX-UHFFFAOYSA-N 487.236 3.793 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](c3ccc(C)o3)C(F)(F)F)CC2)cc1 12790764 MIYDFVZLLKKEKP-GOSISDBHSA-N 461.458 3.844 0 40 JHAB O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12793333 JVFIVCAPKXGFNT-UHFFFAOYSA-N 453.564 3.705 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1Cl 12809183 ASMFCDJHGDJNKZ-UHFFFAOYSA-N 481.866 3.610 0 40 JHAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc3c(C(F)(F)F)cc(=O)oc3c1)C2=O 12853075 HSBFOYZWQFLNDM-IPQOISQHSA-N 480.439 3.854 0 40 JHAB O=S(=O)(c1cccc(CSc2nc(C(F)(F)F)nc3ccccc23)c1)N1CCOCC1 13112693 PPVGEGBNTMGXEA-UHFFFAOYSA-N 469.510 3.962 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13498983 LFSUICFPTBKUIZ-QHCPKHFHSA-N 452.603 3.920 0 40 JHAB NC(=O)C1CCN(C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)CC1 13523545 IWSURSNMDCAFON-UHFFFAOYSA-N 476.524 3.919 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 13670365 BCSUONYCKSHDBH-UHFFFAOYSA-N 478.876 3.940 0 40 JHAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14246009 ONSHGHDOQFPYIU-UHFFFAOYSA-N 459.472 3.807 0 40 JHAB O=C(Nc1ccccc1)C1CCN([C@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1 15470175 QUPXITLHPPNDFJ-IBGZPJMESA-N 459.518 3.984 0 40 JHAB Cc1cc(C)cc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)c1 15987534 LYMXLQLJJREWLU-UHFFFAOYSA-N 452.515 3.603 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16013124 GEEXJIYBFWBDSH-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc(OC)c1OC 17017011 JUTSYOVLYVWGJJ-HXUWFJFHSA-N 466.534 3.684 0 40 JHAB CCOc1ccc(N2CCn3c(SCC(=O)Nc4ccc(NC(C)=O)cc4)nnc32)cc1 17307724 ZHRXPYWKPUMWKC-UHFFFAOYSA-N 452.540 3.518 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)nc2O)cc1 17308150 BRIKJJQPNDUUTH-UHFFFAOYSA-N 479.967 3.798 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1 18244795 JGIHADUNNNALOB-YSZBQJHXSA-N 460.530 3.942 0 40 JHAB CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 19936823 TXCCCYMDWFJZIV-UHFFFAOYSA-N 477.586 3.710 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 19962116 OSLRHNNXYYUXTP-JOCHJYFZSA-N 454.490 3.506 0 40 JHAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 19962177 SKPJWAHIROYEEW-OAQYLSRUSA-N 454.486 3.924 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 20049304 UMTOYIOOWLPSHT-QHCPKHFHSA-N 454.596 3.659 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)C2(S(=O)(=O)c3ccc(C)c(C)c3)CCCC2)n1 21530394 WVGKUICKBRSEBM-UHFFFAOYSA-N 450.582 3.591 0 40 JHAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)oc2c1 21782695 ZGDIECHJTDWDJP-KRWDZBQOSA-N 459.951 3.893 0 40 JHAB Cc1ccc(CN(c2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 22231958 CQUNWPQTRUGQDF-UHFFFAOYSA-N 456.539 3.796 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)NC2CCN(C(=O)OCC)CC2)[C@@H]1c1ccccc1OC 22698712 IVGZQCMDJRJBTH-OFNKIYASSA-N 459.587 3.512 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1C 22789120 JEDSBAYRSRCQAC-LJAQVGFWSA-N 468.601 3.874 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 23257706 YXXVMOXGLZPTNT-NDEPHWFRSA-N 456.590 3.858 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613672 MFIUBTQUMJYXFM-UHFFFAOYSA-N 467.950 3.618 0 40 JHAB COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)sc3nc2=O)cc1 27021467 IDWSUOWHZLFSON-FYJGNVAPSA-N 477.929 3.572 0 40 JHAB O=S(=O)(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 30751068 BLSBOYYBSUHTLH-UHFFFAOYSA-N 455.920 3.617 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O 32859584 VRRWJMVDRVDVOT-DEOSSOPVSA-N 487.578 3.538 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 34857612 ZLSXMCHCMXMHDV-UHFFFAOYSA-N 468.575 3.520 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 34888291 CORTVJDNQYEVRF-PRHHBONVSA-N 474.319 3.872 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12 35532367 OCSILXKLPQXIMN-AWEZNQCLSA-N 490.010 3.977 0 40 JHAB Cc1cc(C(=O)NC[C@@H](c2cccc(Cl)c2)N2CCCC2)cc(S(=O)(=O)N(C)C)c1C 40089254 BLVIHZXZCCITRC-NRFANRHFSA-N 464.031 3.774 0 40 JHAB O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)NC1CCN(C(=O)CCc2ccccc2)CC1 40122655 CGYAIVGVNFTQMB-UHFFFAOYSA-N 490.648 3.533 0 40 JHAB CN(C)[C@@H](CNS(=O)(=O)c1cc(Br)ccc1Br)Cc1ccccc1 48287754 LRYCBIZNQVCYCE-OAHLLOKOSA-N 476.234 3.663 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4cccc(C)c4)no3)c2=O)cc1 48986368 VOWDIKKZZGOTAK-UHFFFAOYSA-N 460.515 3.688 0 40 JHAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cccc(C)c4OC)c3)nn12 57316585 RUWFZEZLIUAAAM-UHFFFAOYSA-N 452.565 3.859 0 40 JHAB COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC 57594985 DBBRNBXJMSCPFH-RUZDIDTESA-N 488.592 3.934 0 40 JHAB C[C@@H](Sc1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 96019455 VRFHDQLQPGSBOF-ONDHQXCVSA-N 456.545 3.749 0 40 JHAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n(C)c12 100820371 IDTWGJDMHYVAEX-FCQUAONHSA-N 459.593 3.554 0 40 JHAB CNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 103141905 XIQZMFNLOKUSDP-ZJIFWQFVSA-N 461.563 3.541 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 105697726 XJJRKUPBRQQAKR-LOUMZVKCSA-N 498.457 3.736 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)c(Cl)c2)C1 139071501 LSEYFDCQQXIBMS-NTZNESFSSA-N 464.353 3.624 0 40 JHAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 216297653 MVTQUHTWUNKHDS-UHFFFAOYSA-N 497.480 3.899 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)ccc1Cl 216412732 GFGWBYCILRYZSQ-UHFFFAOYSA-N 463.314 3.714 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218442103 JIXFFOIWDGJEHI-MSOLQXFVSA-N 454.903 3.531 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222427912 SETNSGXULIORCF-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222791165 ZMVNCFJQGCJLJD-SFHVURJKSA-N 494.057 3.514 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222979785 LHPWTSUCCHXFRL-HXUWFJFHSA-N 491.629 3.706 0 40 JHAB CCC1(CC)C[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1 223178728 GDDAWYXTXMMXQQ-NRFANRHFSA-N 458.580 3.520 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223667353 PQKCHGUIHXZKCQ-FQEVSTJZSA-N 493.629 3.991 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223793225 HAHKMNBRBKGTEP-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CSCc2c(Cl)cccc2Cl)cc1 224200470 YBBLELLWJOIPJW-UHFFFAOYSA-N 477.435 3.672 0 40 JHAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224404188 IQJKMUXGGKRYSU-JOCHJYFZSA-N 481.014 3.867 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224880261 ABVOMVGAHFMVBS-UHFFFAOYSA-N 460.449 3.905 0 40 JHAB O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224912821 JPPDJJJWOLSQGM-XMMPIXPASA-N 463.559 3.882 0 40 JHAB CC(C)Oc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225169957 CAKAFTJROLEUDC-UHFFFAOYSA-N 477.608 3.836 0 40 JHAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)s1 225696442 BLVSOJMZYKTATQ-UHFFFAOYSA-N 467.013 3.527 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 225804480 QFRZLDLUARIZML-HXUWFJFHSA-N 482.549 3.938 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)CC1 226071396 MNIKWVMEBSFSAG-UHFFFAOYSA-N 494.997 3.593 0 40 JHAB Cc1cc2ccccc2n1CCC(=O)N(C)C[C@]1(O)CCCN(c2ccnc3ccncc23)C1 257310565 UFQQKHWRNSFFPO-HHHXNRCGSA-N 457.578 3.773 0 40 JHAB COc1cc(C(=O)NS(=O)(=O)c2cccc(Br)c2)ccc1OCc1ccccn1 257332868 XZBUUJADKUVJSV-UHFFFAOYSA-N 477.336 3.550 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 260746226 URVKCWXJZGWCGQ-IRXDYDNUSA-N 464.584 3.525 0 40 JHAB Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)Nc1ccccc1 408547249 XOOXBAZRVOAAGP-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB CCOc1cc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)N=C3N=CNN32)ccc1O 408617541 COPGHSVEEYBQQE-OAQYLSRUSA-N 485.928 3.633 0 40 JHAB O=C(NN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)c1ccccc1 408655783 LPVOEZQYQLPBCV-KVEMZPMDSA-N 463.320 3.925 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)CC1=O 408668971 RNOIPKSPJXUTFI-JXFLDXSNSA-N 496.563 3.819 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 408700835 MQDAFEUYNALLOH-UHFFFAOYSA-N 492.041 3.732 0 40 JHAB O=C1N/C(=C\c2cc(Br)c(I)o2)C(=O)N1Cc1ccccc1 408952183 KYHZQASSHBVPPU-GHXNOFRVSA-N 473.064 3.740 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@H]2Oc3ccc(Cl)cc3NC2=O)cc1 408963579 GKKXOOKRAQEJJD-OAQYLSRUSA-N 483.908 3.694 0 40 JHAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cn(CC(N)=O)c12 409149042 WGZIBYMEMAQFNV-GRSHGNNSSA-N 480.521 3.503 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1O[C@@H](C)C(=O)O 409247082 BROJFPAYZGNJPH-DZBQEORWSA-N 470.503 3.531 0 40 JHAB Cc1cnc(S(C)(=O)=O)nc1C(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 1526093790 OYWDPYPWQYZBBN-UHFFFAOYSA-N 455.561 3.612 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)N[C@@H](C)[C@H]2CN(C)CCO2)ccc1Cl 1667501700 XCHWVZLCMBNETD-HTAPYJJXSA-N 458.990 3.843 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1339355 LRCIJBRYSMXJFL-XMMPIXPASA-N 455.474 3.708 0 40 JHAB COC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3cccc(C)c3C)sc3nc(C)cc(=O)n23)cc1 1907043 HOGGCDFGDSDTQI-UHFFFAOYSA-N 490.541 3.972 0 40 JHAB COc1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nc3C2)cc1OC 2156835 SGJDJXOKIVFFAH-HNNXBMFYSA-N 493.516 3.685 0 40 JHAB biogenic COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC(C)C)c(OC)c1 2487053 PERYAMDPZHSXLR-OAQYLSRUSA-N 462.568 3.570 0 40 JHAB CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 2635182 LDHYMQXOXIPUNG-SFHVURJKSA-N 450.491 3.778 0 40 JHAB COc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(F)cc2)cc1OC 2689647 YPOSXJSQVWUZJI-PNHLSOANSA-N 497.504 3.636 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 3215183 WETLJGNTMJDKRC-IBGZPJMESA-N 477.586 3.915 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(Br)c1 3298631 SOCZHGOVQLPOIY-BBATYDOGSA-N 487.192 3.959 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCC(C(=O)O)CC3)n2CCc2ccccc2)cc1 3320293 IRAOQYDYSFJTOX-UHFFFAOYSA-N 480.590 3.612 0 40 JHAB O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc(OC(F)(F)F)cc1 3364653 FGSYWQUZGNCSFD-LAUBAEHRSA-N 498.454 3.797 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCC[C@@H]4C)nnc23)cc1 3492155 BUPJRUNUOCXYSO-SFHVURJKSA-N 461.591 3.894 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3sc4ccccc4c3Cl)CC2)cc1 3536334 INPCRWUXCPPSJX-UHFFFAOYSA-N 493.006 3.553 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)n1 8612075 VXJLUMCNXDKOGW-CYBMUJFWSA-N 460.408 3.725 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CC=C(c4ccccc4)CC3)c12 8727187 KXRXNPKUOREQCC-NRFANRHFSA-N 476.602 3.906 0 40 JHAB Cc1cccc(C)c1-n1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O 9119908 ZYUODWSWWCMXFJ-UHFFFAOYSA-N 464.572 3.894 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc(Br)cc4)CC3)CC2=O)cc1 9191032 JMDYNCJOUIVGSZ-SFHVURJKSA-N 484.394 3.988 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc(Br)cc1 9225955 PYQXVRXBGHHJGW-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C2/C(=O)N(C)c3ccc(Br)cc32)C1=O 9234172 HIYGKFBABVHBHF-ISLYRVAYSA-N 486.347 3.779 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NC1CCCCC1 9403561 HLHPFPGXZPAFSH-UHFFFAOYSA-N 456.992 3.510 0 40 JHAB Cc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NC34CC5CC(CC(C5)C3)C4)c2=O)s1 9540498 KDNZQMXFPUQBNA-AGWNBQGOSA-N 498.714 3.589 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)Cc3ccc4c(c3)OCCO4)C2=O)cc1C 9547246 YGDAJIXUIIDWNW-LJAQVGFWSA-N 499.567 3.529 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(-c4cc(C)on4)c3C)C2=O)cc1 9578947 SUMWELJPFMCGHJ-RUZDIDTESA-N 464.522 3.525 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 9761784 JXTQKSDPCSLCFW-UHFFFAOYSA-N 479.386 3.585 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9782369 CDZSEJPIKBDGKC-QFIPXVFZSA-N 470.591 3.539 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1 9931248 WGXBUQIPESKISX-UHFFFAOYSA-N 474.439 3.661 0 40 JHAB Cc1ccsc1CN(C)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 9950860 FLXYSCDFLMDGII-GOSISDBHSA-N 470.620 3.751 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1 10272554 HFBOWSPSXVSCPO-UHFFFAOYSA-N 471.604 3.939 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1F 10273791 MMGXCTQGKQJZRR-DEOSSOPVSA-N 484.936 3.949 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc(C(=O)OC)c1 10334040 DQHXGNGBYJOXQT-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 10629173 WVKBVBDETCYTIT-UHFFFAOYSA-N 493.589 3.561 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12407055 ZHZGJBDTYMERGR-FQEVSTJZSA-N 491.979 3.947 0 40 JHAB COc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2C[C@@H]2CCCO2)cc1 12414962 AZIJSEYBESQJLA-FQEVSTJZSA-N 495.601 3.697 0 40 JHAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 12487290 LATQXEPHFMQVNU-SANMLTNESA-N 499.523 3.896 0 40 JHAB CC(C)c1ccc(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 12604037 UUZLISANKLKQPV-MRXNPFEDSA-N 458.609 3.613 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1ccc(F)cc1F 12633453 CEYQAEUBTMYOEM-UHFFFAOYSA-N 479.549 3.618 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 12701505 WAKJYQCUVKIVCY-HNNXBMFYSA-N 470.936 3.613 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc2)cc1 12784456 AQJFYYSPQJVEEY-UHFFFAOYSA-N 452.532 3.821 0 40 JHAB CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 12887287 MNMSMIKFGDRZDJ-VYRLLOQTSA-N 472.589 3.695 0 40 JHAB biogenic CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccccc1Cl 13038130 YDGBWAIMGUYCNE-UHFFFAOYSA-N 456.395 3.848 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 13076359 OVPIAPQVMKDEIZ-CALCHBBNSA-N 472.513 3.513 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501500 SWRQXSCLHMDQTM-WNCULLNHSA-N 492.620 3.916 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1 13501900 BOAWJLBDXPLTIG-QHCPKHFHSA-N 498.580 3.846 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507667 RCMZBAVXSSQCEC-VWLOTQADSA-N 493.560 3.830 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3c(F)cccc3Cl)CC2)cc1 13670084 KVZUCKYXJUXIJQ-UHFFFAOYSA-N 456.992 3.554 0 40 JHAB Cc1cc(C(=O)CN2C(=O)C[C@H](c3ccccc3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 14183674 PBLAMCJLCZDLQH-XMMPIXPASA-N 496.567 3.617 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(Cl)c2Cl)c(=O)[nH]c1=O 14653289 GDGSXEGGYKHMLQ-UHFFFAOYSA-N 451.310 3.666 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1 15153874 UWJGZCHOENMTMJ-QFIPXVFZSA-N 458.470 3.959 0 40 JHAB CCc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 16845521 SAYXRHKYCWBGKU-UHFFFAOYSA-N 469.632 3.751 0 40 JHAB CC(C)N(C(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(C)C 16859228 SUQPDDJIDDXKSX-MRXNPFEDSA-N 492.560 3.683 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1Cl 20006334 QDEVARGCLICLNI-LJQANCHMSA-N 488.949 3.606 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1Cl 20193958 GNHJLMCYQYIIEE-UHFFFAOYSA-N 498.005 3.788 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 20487561 AMYANZRHPXZVCD-QFIPXVFZSA-N 472.607 3.785 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 22231356 PUIHNIPPQSSZKQ-UHFFFAOYSA-N 467.547 3.629 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 23982344 DXGPTHQLASXTRG-UHFFFAOYSA-N 459.575 3.964 0 40 JHAB O=c1c2ccsc2nc(SC[C@@H](O)COCc2ccc3c(c2)OCO3)n1-c1ccccc1 24089960 ILRVFJPWITVVCA-KRWDZBQOSA-N 468.556 3.846 0 40 JHAB COc1ccccc1-c1cc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)on1 32865957 ZUWJVDKNSYSJER-CALCHBBNSA-N 486.546 3.505 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 33603503 HEQAHFGTIJOFPP-QGZVFWFLSA-N 467.595 3.971 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3cccc(C)c3)C2=O)o1 33617297 BFFBRDXHDNNQKJ-UNOMPAQXSA-N 491.456 3.955 0 40 JHAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 36631351 SXWHALWZCVDREO-UHFFFAOYSA-N 470.551 3.778 0 40 JHAB NC(=O)C1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 39844855 UMCNTMMRRXUYQM-UHFFFAOYSA-N 463.918 3.669 0 40 JHAB CCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 40391648 SSWOJAWJJPZIRL-UHFFFAOYSA-N 459.481 3.873 0 40 JHAB CN(C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)c1cccc(Cl)c1 51357890 DXRJSRKNZYBVHQ-UHFFFAOYSA-N 451.885 3.667 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)c1 57486007 OYXBXRYPKBGIJP-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB CN1CCC(O)(Cn2nc(-c3cccnc3)c3ccc(NC(=O)Cc4ccccc4)cc32)CC1 57775054 GESBZSJPQWYLPG-UHFFFAOYSA-N 455.562 3.736 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4ccnc4)c(F)c3)c2)C1 59422025 MUPJVYUSBJLOCB-CALCHBBNSA-N 456.543 3.930 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(F)ccc5Cl)nc34)n2)c1 67218878 QHUKYSOUUCAISX-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)c(OC)c1 85878305 PIJNIJNHAFROQW-WMZHIEFXSA-N 451.567 3.950 0 40 JHAB biogenic Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 100399087 QFRZTGLMRZCAIU-ZVDIBBGOSA-N 496.563 3.819 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222927764 IKRGBZOAXLDMGX-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222967756 UVHUCMJVVAYGDI-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223675414 QHPMNDYRQQHKAT-VXKWHMMOSA-N 465.531 3.664 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224546079 DXMDADYJGJWDNL-HSZRJFAPSA-N 463.578 3.642 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 225192062 RUAMNINCRVONOM-RTWAWAEBSA-N 476.595 3.667 0 40 JHAB CCc1ccc2nc(O)c([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)cc2c1 253499309 XNXAZYSOQWRUJH-XUZZJYLKSA-N 461.614 3.864 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccccc2)cc2cc(Cl)ccc21 408601096 AACSDVOYIVAJNQ-UHFFFAOYSA-N 476.876 3.985 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1 408659909 TUURPFTUYQFPRI-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 408660848 LQJWSFHSSPIDGL-QOKUDNMUSA-N 476.529 3.579 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408665935 QWOIMPHSKUCDNK-SFHVURJKSA-N 454.523 3.639 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1OC 408674622 ARSAHBCXXFZXQI-UHFFFAOYSA-N 484.574 3.551 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)c1 408675641 KCCAWCVQHHFYDH-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2C)cc1 409024025 HHJGJLQGUPCRLJ-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCC(C)C)CC2=O)cc1 409123096 DWSQSSRPRAQYLW-FQEVSTJZSA-N 451.567 3.700 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1F 409353055 GCLPOXZGFSJCHJ-UHFFFAOYSA-N 496.337 3.517 0 40 JHAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1OCCn1ccnc1 585271803 OPWQMFUIWZERPS-SANMLTNESA-N 469.557 3.906 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)c3cc[nH]n3)CCO2)ccc1Cl 585284898 KCKOZNOQJOUZAG-AREMUKBSSA-N 496.995 3.710 0 40 JHAB Cc1ccnn1CCC(=O)N1CCC2(CCCCCCOc3ccccc3C(=O)NC2)CC1 643558586 QQHMUGUHSSFZFV-UHFFFAOYSA-N 452.599 3.963 0 40 JHAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cccc(Cl)c2)CC(=O)N1 643559190 PTFYLUNTTURUAW-HNNXBMFYSA-N 478.376 3.543 0 40 JHAB COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O 727836 MQUWOZZPEKFACD-IBGZPJMESA-N 475.339 3.919 0 40 JHAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 1818353 ZHEVZQLUMPGLNF-CNSVBDKNSA-N 452.963 3.760 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 3287891 VZAOTPYLACFFJO-UHFFFAOYSA-N 484.306 3.998 0 40 JHAB CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nnc1-c1cccs1 3363609 QIDUANAYBVXORJ-UHFFFAOYSA-N 456.553 3.892 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 3443630 MIICFEQNKXUCOT-UHFFFAOYSA-N 477.517 3.720 0 40 JHAB COc1cccc(-n2c(SCC(=O)N3CCCC3=O)nc3sc4c(c3c2=O)CCCC4)c1 3516165 QEBSJTSLCAHAKV-UHFFFAOYSA-N 469.588 3.576 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1 4375234 CRKNITKTCSYFTI-QFIPXVFZSA-N 494.502 3.901 0 40 JHAB COC(=O)C1=C(C)Nc2sc(C(=O)Nc3cc(C)on3)c(N)c2[C@H]1c1ccc(OC)c(OC)c1 8783255 NHGXATMVBUSGLP-KRWDZBQOSA-N 484.534 3.901 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1O[C@H](C)C(=O)O 8815795 BQSVUMIXPDCYCT-PZUDMAOCSA-N 484.530 3.839 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccccc4C=C[C@H]32)c1 8964771 VCSKXKIUBQXGFV-MYCYEZBNSA-N 480.520 3.977 0 40 JHAB biogenic C[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)C(=O)Nc1ccc2c(c1)OCO2 9219719 QNWOUBNSEIPROH-NSHDSACASA-N 458.268 3.752 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9223781 DRJKIQWZLSRJFK-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1n2CCCN1Cc1ccccc1 9291201 FZLCAZLEHCUMLN-UHFFFAOYSA-N 451.530 3.509 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C 9302519 JNSCRXMZHYNHDI-UHFFFAOYSA-N 453.568 3.661 0 40 JHAB CCOc1ccc(NC(=O)CN(C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c2ccc(C(C)C)cc2)cc1 9408342 ABQBPPFCPPUJGP-VXKWHMMOSA-N 487.647 3.922 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9465360 KBEVIYVLZNPLJR-UHFFFAOYSA-N 465.579 3.708 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9466751 KHDXDZBNVJEHJI-UHFFFAOYSA-N 475.014 3.993 0 40 JHAB Cc1ccc(CNS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1 9578421 IQIKQFVQQBCZLJ-UHFFFAOYSA-N 452.532 3.887 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1F 9663513 DGHGMIGGKHRFBX-UHFFFAOYSA-N 468.506 3.681 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2ccccc2OC)c1 9717058 IHIURDZWNCPGEA-UHFFFAOYSA-N 459.612 3.897 0 40 JHAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9757860 ZRYJECRGFPPBOW-FQEVSTJZSA-N 451.951 3.646 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(OCc3cscn3)cc2)CC1 9789098 JJWXYFPROCAXJS-UHFFFAOYSA-N 465.531 3.942 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Br)c2)C1 9974749 NRJMAMNCBHHDHK-HNNXBMFYSA-N 467.385 3.806 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 10077977 FUTJONXBYQISAN-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB C[C@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1S(=O)(=O)c1ccc(Br)cc1 10119322 MWVYRIWVMNVABZ-HNNXBMFYSA-N 499.452 3.764 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c1 10216649 QQBFQCRXZKMKLC-SIBVEZHUSA-N 477.517 3.581 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)ccc1C 10411163 SAHGIZXRJKAHGQ-UHFFFAOYSA-N 452.960 3.631 0 40 JHAB COc1ccc(NC(=O)NC(=O)COc2ccc(Br)cc2Br)cc1 11035859 FGGRGAQBTNUFJG-UHFFFAOYSA-N 458.106 3.947 0 40 JHAB COc1cc(CN(C(=O)c2oc3cc(C)ccc3c2C)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 12062521 NRDOYSRUTCTTKH-SFHVURJKSA-N 487.574 3.905 0 40 JHAB O=C(NCCOC(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 12561809 GBPXFTSYSYKETM-UHFFFAOYSA-N 494.569 3.850 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)ccc2Cl)cc1 12584972 FFZGFLYLRFKHSK-GJZGRUSLSA-N 452.960 3.789 0 40 JHAB CC[C@H](C)N1CCC(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)C1=O 12727657 JKXPKTNKRKQMKL-FDDCHVKYSA-N 462.550 3.826 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1 12789352 MFOQUSQLMBAXOQ-KRWDZBQOSA-N 462.568 3.532 0 40 JHAB CCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12821889 XGOHZCXBTKRCJY-UHFFFAOYSA-N 474.633 3.732 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1F 12854364 USGPDWJXUXHVIM-HNNXBMFYSA-N 479.961 3.564 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3ccccc3s2)cc1OCC 12897997 KRRCVISMERDAHA-KRWDZBQOSA-N 475.592 3.886 0 40 JHAB COCCn1c(N)c(N(Cc2ccccc2)Cc2sc3ccccc3c2Cl)c(=O)[nH]c1=O 12919157 JTZXCHCRFCEPAU-UHFFFAOYSA-N 470.982 3.840 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065095 TUFHWAYFKDZOAA-NRFANRHFSA-N 466.586 3.590 0 40 JHAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OC(C)=O)cc2)C3=O)c1 13136852 MLDJHMVHQAOBSO-UHFFFAOYSA-N 460.442 3.682 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1=O 13148241 DHTYQYUCORECGI-ILBOYLMESA-N 468.594 3.703 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c(OC)cc1Cl 13349791 OEOUBBJXUXTZLS-UHFFFAOYSA-N 450.694 3.619 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 13504957 FOCDQLUYFVDIRF-VWLOTQADSA-N 458.541 3.781 0 40 JHAB O=C(Cc1cccc2ccccc12)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1 13665139 HAFFBLXKUJODRZ-UHFFFAOYSA-N 452.514 3.917 0 40 JHAB CCOc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 13683092 RTDJLXKLTQREPW-UHFFFAOYSA-N 467.591 3.981 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)CC1 14125130 JHXDEQLIDDJIFE-UHFFFAOYSA-N 482.071 3.780 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 16188103 QWUPLOKRFHMXRD-UHFFFAOYSA-N 466.865 3.635 0 40 JHAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20492295 IEBCZZUMNWVCNF-UHFFFAOYSA-N 452.979 3.770 0 40 JHAB CCCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)N(CCOC)c3nc4ccccc4n32)cc1 20802275 SGTBRNFOLGTLJU-FCHUYYIVSA-N 451.523 3.587 0 40 JHAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(OC)c(OC)c4)c3)nc2s1 20859232 CICRTVQEWZYHCM-UHFFFAOYSA-N 466.519 3.562 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 20989012 UNCVWYGFYVHSIB-LJQANCHMSA-N 485.587 3.763 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)OCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)cc12 21374329 CJOBOTMMSDJVIA-KRWDZBQOSA-N 491.635 3.880 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(OC)ccc2OC)cc1C 22268474 BEUGYOPPHGREKR-QHCPKHFHSA-N 498.601 3.939 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)ccc1Cl 22516371 KWAMKFSBXVVNMS-OAHLLOKOSA-N 480.970 3.565 0 40 JHAB O[C@H](COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22912801 AJWWGUUASYXBQU-MCSIRMTHSA-N 456.627 3.517 0 40 JHAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 25962779 XMRFWKRSVZAVSF-UHFFFAOYSA-N 465.909 3.622 0 40 JHAB O=C(CSCc1cc(=O)n2ccsc2n1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 26394586 KXKGIFTYOGASRI-KRWDZBQOSA-N 457.577 3.514 0 40 JHAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2CCC([C@H](O)c3ccccc3)CC2)c2ccccc2N1 29481150 MROYAGABODFDDH-NZQKXSOJSA-N 461.484 3.738 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccnn3Cc3ccc(C)o3)cc2)cc1 32676189 JYZGZGRLWSJZKO-UHFFFAOYSA-N 494.573 3.984 0 40 JHAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCc2nnc(-c3ccc(C)cc3)o2)CC1 32882145 SQWPDYAULWALAX-QHCPKHFHSA-N 482.968 3.690 0 40 JHAB O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 32936606 QMXAYSJXYWRULL-UHFFFAOYSA-N 477.892 3.864 0 40 JHAB CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCc3ccccc3)nnc12 33292135 JUKBVHREPQTDAK-UHFFFAOYSA-N 455.971 3.905 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cc(-c4cccs4)n([C@H]4CCS(=O)(=O)C4)n3)CC2)c1C 33325398 BNVNNOSEVBJKEH-IBGZPJMESA-N 484.647 3.550 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 33389253 WEROJFKUIJPJGT-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cc(Br)c(Br)o2)C1=O)N1CCCCC1 34869165 TYXQEVQYCFVRCO-XFFZJAGNSA-N 478.162 3.853 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N1CC(=O)Nc3ccccc31)CC2 36451003 SLYBHHLEAVVIMC-RUZDIDTESA-N 463.559 3.698 0 40 JHAB CSc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)n2)cc1 38652289 OIDUNLMXMBONMC-UHFFFAOYSA-N 486.509 3.906 0 40 JHAB Cc1cc(N2C[C@H](C(=O)N3CCC(CN(C)C(C)C)CC3)CC2=O)ccc1Br 39563767 CNJLZGHOOUMURJ-GOSISDBHSA-N 450.421 3.689 0 40 JHAB C[C@@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 39577231 IGRVQKYUOYSWCX-VXGBXAGGSA-N 459.351 3.788 0 40 JHAB O=C1C[C@@H](c2ccccc2)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)CCN1 40155702 KNXWFLFYKDTWPG-QHCPKHFHSA-N 460.509 3.580 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(I)c1)c1ccc(OC)cc1 44947437 RQEQZGARMCULRN-MRXNPFEDSA-N 461.321 3.738 0 40 JHAB CSc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(N)c1-c1nc(-c2cccc(C)c2)no1 46914670 LEQQDNFUABCHGA-UHFFFAOYSA-N 478.534 3.623 0 40 JHAB CC(C)C(=O)Nc1ccc(CNC(=O)C(C)(C)S(=O)(=O)c2ccc(Br)cc2)cc1 62621114 OSSSUCQMJIYLMJ-UHFFFAOYSA-N 481.412 3.912 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 64165761 SMOKTNLPARAYGW-RGNVDHMSSA-N 455.942 3.936 0 40 JHAB O=C(Cc1cccs1)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1 72321420 GPKBHBDDJCLVCU-ZJSXRUAMSA-N 454.523 3.529 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(C)cc2C)cc1 89614070 MOQOVOIUIDNGSO-UHFFFAOYSA-N 468.531 3.908 0 40 JHAB CCOC(=O)N1CCN(C(=O)CCc2c(C)c3cc4c5c(oc4cc3oc2=O)CCCC5)CC1 94993086 KBOLMEJQVNTTEH-UHFFFAOYSA-N 466.534 3.960 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1 100610539 RIKUYYGPUOAXQU-DBXWQHBBSA-N 458.580 3.512 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@@]1(C(=O)Nc3ccc(F)cc31)N1CCC[C@H]21 101342879 MIZHYXVCKPFOEU-KLSTYFJDSA-N 460.292 3.564 0 40 JHAB COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(C)cc4)CC3=O)cc2)c1 164441545 PVQZZDJSMRHDAX-NRFANRHFSA-N 487.556 3.690 0 40 JHAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCc2ccccc2)cc1OC 217483288 QZQOHIWIXMNARK-UHFFFAOYSA-N 484.574 3.578 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223162651 YCYCWCDOSDPSCC-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)ccc1Cl 223182428 UHYBIUWSLZJEMB-UHFFFAOYSA-N 459.351 3.570 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223585324 AAXFBYTVRREHKC-DEOSSOPVSA-N 487.666 3.739 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 223671875 FSYKNZHDIIQJKX-UHFFFAOYSA-N 459.955 3.739 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)OC)c1 223743757 LUVTVYWCLTYEOO-GOTSBHOMSA-N 478.574 3.585 0 40 JHAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225067281 ZJTNKTDJZJFUEU-JOCHJYFZSA-N 487.666 3.527 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225143344 FRXSGKDGNXBLAD-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB Cc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)s2)cc1 225352175 IPUYDWFTEXAZDO-UHFFFAOYSA-N 472.577 3.727 0 40 JHAB C[C@@H]1Cc2ccccc2N1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225373467 FDXNETHSBUHITN-CQSZACIVSA-N 492.026 3.563 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225540705 ZNVPNTAZTAAWTN-WMZHIEFXSA-N 491.629 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSCc1ccccc1F 225554586 QZKPEDOUHOWBGQ-UHFFFAOYSA-N 494.654 3.991 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 225703520 NLJMPABIOWPVGQ-GOSISDBHSA-N 490.632 3.775 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226011761 INWYLKCAZDNAIA-INIZCTEOSA-N 454.600 3.528 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 226022019 VWUOJYSAVFMMHH-UHFFFAOYSA-N 470.566 3.992 0 40 JHAB CN1C(=O)C2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C[C@@H]1Cc1ccccc1 257315022 UZOIPGZTZMOLKF-QHCPKHFHSA-N 455.562 3.916 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1Cl 408600830 CQQBIZSMJDDSHY-UHFFFAOYSA-N 488.949 3.873 0 40 JHAB O=C(NCc1ccco1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408606360 OZRZFSIBPNPFRP-GOSISDBHSA-N 453.347 3.792 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408664187 NXFZXQCPLVITBO-SJQPQTGYSA-N 484.552 3.882 0 40 JHAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408890106 NYKQQVBCOYLXBR-YBEGLDIGSA-N 452.941 3.953 0 40 JHAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C[C@@H]1Oc2ccccc2NC1=O 408969370 MUVOUOGTVARYNN-FQEVSTJZSA-N 453.882 3.686 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 409172127 IDWFQWDAZUBKET-GZTJUZNOSA-N 488.338 3.778 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Br)c1O 409239704 DGDDPBGDGWGQMB-LICLKQGHSA-N 488.338 3.647 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(I)cc2)cc1 409248679 FHWUFDWVJASUSE-UHFFFAOYSA-N 486.375 3.939 0 40 JHAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 409350506 RZHYTVJIVWLYQZ-UHFFFAOYSA-N 466.592 3.877 0 40 JHAB CC(C)(C)Cc1nc2cc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)ccc2o1 518706769 BRGSONWUGFOXOY-UHFFFAOYSA-N 455.580 3.899 0 40 JHAB COc1c2c(c(CNC(=O)c3cccc(NC(=O)Nc4ccccc4)c3)c3c1OCO3)CCN(C)C2 524730824 YPXZZCXDNSWKIG-UHFFFAOYSA-N 488.544 3.986 0 40 JHAB biogenic CCN1C[C@H](c2cc(O)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3n2)CC1=O 585262579 UOHKSGDVTWVWFY-SNVBAGLBSA-N 467.835 3.695 0 40 JHAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(C(=O)N(C)C)cc1)CCOc1cccc(c1)C2=O 2037980994 PPKCVMUFDZJDOE-AHKZPQOWSA-N 493.648 3.930 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)cc1OC 1363122 DGGPZWANPZPDEK-KRWDZBQOSA-N 453.495 3.791 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)cc12 1372933 OTPQODDGBXNUHH-QFIPXVFZSA-N 476.556 3.500 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccco3)cc2c1 1373477 MRDLCBBSBLVIMR-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC 2413780 ASEPSDRHWHMOHJ-UHFFFAOYSA-N 493.010 3.912 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)c1 3214267 UANVGOXSGOOKGQ-GOSISDBHSA-N 476.554 3.573 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)[C@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c1Cl 3374386 ORAASJKQWUYAIV-VFNWGFHPSA-N 498.363 3.908 0 40 JHAB Cc1cc(C)c(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1 3383282 AMUKDICAXDFPSJ-UHFFFAOYSA-N 478.014 3.517 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2cn3cc(Cl)ccc3n2)ccc1Cl 6488871 QYWASLMAJPNESF-UHFFFAOYSA-N 455.367 3.602 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)sc2c1CCC2 6599687 RECYXZWKNUTWQB-UHFFFAOYSA-N 487.603 3.501 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@H](Cc3ccccc3)C(=O)O)ccc12 8743022 KTZOKINREVUDBT-XMMPIXPASA-N 471.509 3.883 0 40 JHAB biogenic CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c1 8861460 VBKAYPIFTHBUSA-UHFFFAOYSA-N 489.663 3.978 0 40 JHAB COc1ccc(-c2noc(CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)n2)cc1OC 8862473 RATHMAVVXMXHPX-UHFFFAOYSA-N 480.428 3.920 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@H](Cc4ccccc4)C3=O)c2C)cc1 8892966 HNWVTDNVUWWNSN-XMMPIXPASA-N 459.546 3.702 0 40 JHAB O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 8966284 YXERENNXOXBJSA-UHFFFAOYSA-N 460.939 3.659 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094893 QRFYFTHCVBKBTD-LJQANCHMSA-N 458.923 3.597 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2C2CCCCC2)cc1OC 9120651 SZSVOJNTWNGZSN-SFHVURJKSA-N 460.600 3.855 0 40 JHAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1 9125378 RUQXXVPMTAONHQ-FQEVSTJZSA-N 452.561 3.616 0 40 JHAB CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2scc(-c3ccco3)c2c1=O 9125758 CATFOBVBLUVXHT-UHFFFAOYSA-N 460.562 3.629 0 40 JHAB COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(C1CCN(Cc2ccccc2)CC1)C3 9183812 ZMVOGLXRIHFWJA-UHFFFAOYSA-N 476.573 3.942 0 40 JHAB CCc1nnc(NC(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2cccc(Cl)c2)s1 9244685 DRSVCUMVBXMSDY-UHFFFAOYSA-N 480.999 3.987 0 40 JHAB COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@]12C(=O)N(Cc1ccc(Cl)cc1Cl)c1ccccc12 9307854 PAAZYHIHIMNVNC-HSZRJFAPSA-N 485.327 3.594 0 40 JHAB CCOC(=O)CSc1nnc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)s1 9366877 YJWZQJHMUDLIGP-UHFFFAOYSA-N 455.558 3.642 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 9409554 GEDVBCRWDYMMQU-QFIPXVFZSA-N 457.509 3.633 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(OC)c1 9497391 FRVMYISYUDROQV-UHFFFAOYSA-N 454.548 3.706 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)c1ccc(CC(=O)N2CCOCC2)s1 9608348 FEPROIVVVHWHCA-UHFFFAOYSA-N 460.606 3.720 0 40 JHAB CSCC[C@@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9631468 LDEWEAVSUFAMKA-OAHLLOKOSA-N 491.422 3.523 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(SC)cccc3s2)cc1 10187269 CIAQAIGMBCDYPY-UHFFFAOYSA-N 495.648 3.554 0 40 JHAB Cc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n2C)cc1 10252143 BIWXCNKXQWGARR-UHFFFAOYSA-N 456.333 3.712 0 40 JHAB O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1ccc(Cl)c(C(F)(F)F)c1 10833854 IRFXIBVIFIDJKM-ZDUSSCGKSA-N 450.866 3.580 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)cc2)C[C@@H](C)O1 11072613 BIDSIQDPNJGBAT-KDURUIRLSA-N 479.602 3.895 0 40 JHAB Cc1ccc2c(c1)C(=O)N(CCC(=O)O[C@@H](C)C(=O)N(c1nccs1)C1CCCCC1)C2=O 11176098 FSLNKOFJCZLQMN-INIZCTEOSA-N 469.563 3.735 0 40 JHAB CSc1ncc(C(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)n1-c1ccc(F)cc1 12520660 WDJGZYDIPLSVOJ-UHFFFAOYSA-N 461.540 3.513 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 12710997 JANJUMPZZDQPCN-HXUWFJFHSA-N 497.646 3.895 0 40 JHAB CC(C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12746294 DGZNRKMBRATILW-QGZVFWFLSA-N 494.455 3.906 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1C 12926065 GDHULPHBQJTKQG-QHCPKHFHSA-N 455.605 3.599 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CCn1c(C)csc1=O 13056498 VTJSBLZNLGGQAE-UHFFFAOYSA-N 474.560 3.695 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCCC2 13164273 DMFJVESKRGCNOS-UHFFFAOYSA-N 464.609 3.689 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13506571 GXMTVBJXOHSREC-RUZDIDTESA-N 493.535 3.990 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 13565173 LWXOVCLSSHUVGV-HXUWFJFHSA-N 470.620 3.878 0 40 JHAB COc1cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)ccc1OCc1ccc(Cl)cc1 14157934 RSWSVMUZNKPGKP-UHFFFAOYSA-N 486.012 3.698 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(-c4csc(C)n4)c3)C2=O)cc1 14168321 JGLCBDNUSGZLKT-QHCPKHFHSA-N 450.520 3.533 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1cccs1 14186340 CDZZVYJVHSKGBC-PGPKDTDWSA-N 497.642 3.689 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N3CCc4ccccc4C3)c2)S1 14226742 IGLDMUQYUJWOOH-OAQYLSRUSA-N 464.591 3.554 0 40 JHAB Cc1ccc(-c2noc(CCCCCNC(=O)c3ccc(CN4C(=O)CCC4=O)cc3)n2)cc1 15554333 YCVJDGLZWHQBAO-UHFFFAOYSA-N 460.534 3.837 0 40 JHAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cccc(Br)c2)c(OC)c1 17086257 XLTAFMYSPQRLNV-LJQANCHMSA-N 470.327 3.985 0 40 JHAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 20046607 MVENLAMQXHMULS-UHFFFAOYSA-N 458.624 3.685 0 40 JHAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 20451490 OKWCEDULMUKNGQ-INIZCTEOSA-N 464.609 3.998 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(OC)c2OC)n2c1nc1ccccc12 20675352 VSYKFMGAUZJTSK-RTWAWAEBSA-N 451.523 3.969 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4ccc(C)cc4)ccc3C)cc(=O)n21 21797224 PDMNYZCBMZWDPM-UHFFFAOYSA-N 461.522 3.514 0 40 JHAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1 22358826 PSZNFTLVTVJVFA-SJORKVTESA-N 454.571 3.959 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CC=C(c2c[nH]c3ccccc23)CC1 22483265 NAWVFPMEYMKWHW-SFHVURJKSA-N 455.605 3.946 0 40 JHAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)CC1 23133575 KMUJVBYPXGBXPJ-OAQYLSRUSA-N 494.665 3.907 0 40 JHAB COc1cc2c(cc1OC)CN(CN1C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C1=O)CC2 23957223 KEPIBBKZUAJXAE-UHFFFAOYSA-N 485.584 3.795 0 40 JHAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c2ccccc2)cc1 23968305 OFQDXPDWKATOSK-ZEQKJWHPSA-N 475.570 3.746 0 40 JHAB Cc1ccc2nc(CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)cn2c1 23982507 RNFDWWLLQWYPSS-UHFFFAOYSA-N 452.559 3.665 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613161 OPNDLWSWDVFKNF-KRWDZBQOSA-N 475.586 3.535 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 26115811 NWZQWYVTZQFLDI-UHFFFAOYSA-N 450.582 3.853 0 40 JHAB CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1[C@@H](CC)N(C)C 29595100 SRINLBJRSGWIMM-GOSISDBHSA-N 463.648 3.559 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl 30754106 UHFLSRJJWJYBEA-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB COc1ccc(OC)c(/C=C/C(=O)N2CCN([C@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)c1 31536338 ZKPGXESNGNXSSC-VSRDTVRMSA-N 462.550 3.981 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 33018846 VINCWKQYNHYDFG-OAQYLSRUSA-N 480.995 3.546 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 33028437 SWTHDSNCRDUPTK-BJKOFHAPSA-N 452.986 3.822 0 40 JHAB O=C(Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)NCc1nc2ccccc2[nH]1 36709209 YPFQKBWCXYXSNV-UHFFFAOYSA-N 455.540 3.748 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)CC1 37093228 AZHIASCFQXKAHB-UHFFFAOYSA-N 460.358 3.711 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3c(C)cccc3C)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41024962 IURAENBDTYBJHP-IBGZPJMESA-N 469.563 3.553 0 40 JHAB CCOc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)c1C 41089634 ACMPEVVWTJETNQ-UHFFFAOYSA-N 461.474 3.912 0 40 JHAB COCCCNC(=O)[C@@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 48990797 CAGHRNVSPSHUEP-OAHLLOKOSA-N 465.417 3.759 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2ccc(F)c(Cl)c2)o1 51317295 SHKSZLIQURONGD-UHFFFAOYSA-N 451.859 3.705 0 40 JHAB Cc1nnc(Sc2ccc(NC(=O)NCc3ccnc(N4CCOCC4)c3)c(C)c2)s1 58418537 DBDVZYMMUJMUQE-UHFFFAOYSA-N 456.597 3.859 0 40 JHAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nnc([C@H]3CCCO3)s1)C(=O)OC2 62001404 GJNDCLPWYUNCOK-GXDWLZFVSA-N 473.551 3.990 0 40 JHAB biogenic CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@H]1c1cccc(Br)c1 67286163 OCRNTMVODCIYDU-NRFANRHFSA-N 470.367 3.679 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)CC1 67289953 FRLCUYSOSWCASR-UHFFFAOYSA-N 452.580 3.907 0 40 JHAB COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96114468 DBRYXBBNZJPTKV-QGZVFWFLSA-N 488.448 3.864 0 40 JHAB biogenic CCc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)[C@@H]3C2=O)cc1 101261161 VVCCAAPVNQHGBU-ROUUACIJSA-N 470.411 3.811 0 40 JHAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 103066357 ONWXJHHEUNWMFP-OALUTQOASA-N 471.435 3.847 0 40 JHAB COc1ccc(C2=NN(C(=O)COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)[C@H](c3ccco3)C2)cc1 103137883 LZIYLWROSHBEFU-SPEDKVCISA-N 464.518 3.905 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 111909245 BJSZARDGRXTIBP-XGHXRCDJSA-N 459.354 3.715 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 138650393 VHYYPSWWBWGBLD-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(Cl)c1 139116432 STIYZUBMORIOHP-QWHCGFSZSA-N 464.353 3.910 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O 205692874 YOUCGCDUELOQRM-NTEUORMPSA-N 458.330 3.846 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222996777 ZGKPZDQHNUCLFG-JOCHJYFZSA-N 493.629 3.991 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 223029309 FZZWYXMAOUGBIV-MRXNPFEDSA-N 475.383 3.706 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223149074 VKHTXKVLXBPSGV-OAQYLSRUSA-N 494.057 3.828 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223238518 NWFFTQODYNPIHM-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1I 223296987 XEHHBBFRKVHWBH-KKXDTOCCSA-N 482.391 3.783 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1Cl 224160335 MXEBCNUZIWZOJJ-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB COc1ccc(CNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1OC 224321675 PQGMOBOLXMMRTE-UHFFFAOYSA-N 464.609 3.530 0 40 JHAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCOc1ccc(Cl)cc1 224370315 FGKAIOJKDAQHFP-UHFFFAOYSA-N 460.914 3.850 0 40 JHAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 224493657 QLNHFSVTVPQDMM-VWLOTQADSA-N 480.586 3.709 0 40 JHAB CC(C)Oc1cccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224843066 KFPJLHYONNZCRI-UHFFFAOYSA-N 473.639 3.542 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225025234 QZWDFWAEBRRHMU-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-n1cnnc1 225037849 IGFPVJLENZQMIV-ZEQRLZLVSA-N 472.622 3.878 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225240163 JSARJQCUQURVTQ-VQTJNVASSA-N 491.629 3.558 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2O1 225589169 IUMYCFIKEXRJKU-YLJYHZDGSA-N 488.606 3.811 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 260746231 URVKCWXJZGWCGQ-SJORKVTESA-N 464.584 3.525 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260751097 POBWMWOEKBDUON-LJQANCHMSA-N 494.057 3.665 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1C 408616105 VVXGMPAJZWTCSL-IBGZPJMESA-N 461.518 3.583 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3OC)C2)cc1Cl 408635986 NBQKEQUEYHNIRO-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408639165 VRSDHDJJFVMRGW-PXNSSMCTSA-N 467.518 3.820 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408656032 FEMDBKLMCRANSM-HFXUHXBXSA-N 462.502 3.582 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5)C4)c3)C(=O)[C@@H]2C1 408668120 QWHVKGJWFYVKOA-YFXJRYMSSA-N 458.514 3.799 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)CC1 408905993 BWLMBRJAXWPYKY-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 408920596 JVHSWTCVEMIFMN-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2C)C(C)C)c1 409059943 SRVAGUAGMIULSE-NRFANRHFSA-N 451.596 3.659 0 40 JHAB Cc1cc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(C)c2=S)ccc1Br 409150108 ACFFOQVMMVWLSQ-UHFFFAOYSA-N 488.411 3.899 0 40 JHAB CCN(Cc1ccncc1)C(=O)[C@H]1CN(Cc2ccc(-n3ccnc3)cc2)CC12CCOCC2 585102003 VNPXJIHJXWNQLR-RUZDIDTESA-N 459.594 3.545 0 40 JHAB Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)n1 614808688 WGGRCHRDOCLWEQ-UHFFFAOYSA-N 450.442 3.803 0 40 JHAB CN(CCc1ccccc1)C(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643576295 VTIRKKGJCPDVKJ-UHFFFAOYSA-N 458.558 3.731 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cscn3)Cc3ccccc31)N2Cc1cccnc1 643578115 GRLUUUTZANBDHN-PKTZIBPZSA-N 475.618 3.970 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1 883748 ZINWADPKZHBBEQ-UHFFFAOYSA-N 476.455 3.839 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1 2225349 JBZQBOSJQSIXPT-UHFFFAOYSA-N 451.625 3.846 0 40 JHAB O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NCc1ccco1 2967553 YPOXNBAZROZAHY-OAQYLSRUSA-N 486.553 3.951 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@H]2CCCc3ccccc32)C(C)C)c1 3248639 AYEFKLZXIWZUDC-ZEQRLZLVSA-N 485.650 3.665 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)c(OC)c2)ccc1C 3393264 QBUTZJSDEXLHGL-UHFFFAOYSA-N 484.574 3.794 0 40 JHAB COc1ccc(CNS(=O)(=O)c2cc(Br)ccc2Br)cc1OC 3432656 NBNYOTBCCPWPIA-UHFFFAOYSA-N 465.163 3.707 0 40 JHAB C[C@@H]1CCc2c(sc3nc(S[C@H](C)C(=O)NC(N)=O)n(CCc4ccccc4)c(=O)c23)C1 3460499 YQBDCNQUQYFFND-ZIAGYGMSSA-N 470.620 3.501 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1 3467822 CHRUZGKHGSCYJZ-UHFFFAOYSA-N 474.485 3.976 0 40 JHAB CC1CCN(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccccc2)CC1 6088611 YUBWOSQONSJGMJ-UHFFFAOYSA-N 499.662 3.716 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)cc1 6243335 TVCMMVZODVRIGW-WVWKGNOCSA-N 480.611 3.614 0 40 JHAB O=C(Cc1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1 6529611 MNRIXBGUJBMPDM-UHFFFAOYSA-N 468.970 3.639 0 40 JHAB Cc1ccn2c(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)c(-c3ccccc3)nc2c1 8725328 PXZAKKBWHUVLMH-UHFFFAOYSA-N 490.585 3.891 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCCCC2)C1=O 8726046 LNWQQOHJLBPABV-QHCPKHFHSA-N 458.921 3.875 0 40 JHAB CCOC(=O)c1csc(N2N=C(/C=C/c3ccc(O)cc3)C[C@]2(O)C(F)(F)C(F)F)n1 8750784 QSERFIWYYBFWMV-PXPSOEEZSA-N 459.421 3.894 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1 8844169 TWCPADRDHCEGQH-AWEZNQCLSA-N 454.552 3.573 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 8939586 DUDHTJGCBITIKE-IRXDYDNUSA-N 453.491 3.623 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1 9114534 LWVGEEHAWRKWMU-UHFFFAOYSA-N 488.635 3.708 0 40 JHAB CCCN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9171926 RDUFUWZQAQBNIH-GOSISDBHSA-N 490.676 3.573 0 40 JHAB COc1ccc(/C=C(\NC(=O)c2ccccc2OC)C(=O)NCCc2nc3ccccc3[nH]2)cc1 9210225 MCUUJPHIEFPXLV-QJOMJCCJSA-N 470.529 3.710 0 40 JHAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1 9226087 JTMRDQYGZMPVJS-LJQANCHMSA-N 460.596 3.868 0 40 JHAB C[C@@H](Sc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1nccs1 9263377 BTQSWGFRHFYYOE-GHMZBOCLSA-N 450.977 3.535 0 40 JHAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)sc1C 9303335 FSWIGCSBFZZQAT-LBPRGKRZSA-N 465.004 3.591 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 9367097 UEPFJKGGRQJJPP-IBGZPJMESA-N 482.587 3.772 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)N1CCc2ccccc21 9383830 JVLPMGBKWYZLCS-DNVCBOLYSA-N 460.983 3.713 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 9449943 NNGCORJVKFNZJD-KRWDZBQOSA-N 456.495 3.539 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3cc(Br)ccc3Cl)ccc21 9548126 JKYPQFMTVUBDPC-UHFFFAOYSA-N 486.771 3.854 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 9562234 VKKTXSYFKJVPLW-JOCHJYFZSA-N 467.522 3.538 0 40 JHAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 9729566 QJYUVGWUEFOKIY-HUUCEWRRSA-N 471.558 3.555 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 9909153 JDWCSGWJMSLVQU-XMMPIXPASA-N 499.567 3.863 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)ccc1Cl 10140030 BGVHDGPWUJAKQV-UHFFFAOYSA-N 475.014 3.890 0 40 JHAB Cc1ccc(C(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)cc1 11666271 JMCKBPDDAYXODE-UHFFFAOYSA-N 452.561 3.609 0 40 JHAB COc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(/C=C/c3ccccn3)c2)cc1OC 12107664 FFUCAEMXCKPUAX-MDZDMXLPSA-N 467.547 3.576 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 12479920 NTRXUBDDICBHTL-RBJSKKJNSA-N 497.599 3.539 0 40 JHAB CCOc1cc2c(cc1CNCc1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1)O[C@H](C)C2 12690767 KAAXIMSLPKXLMR-QZTJIDSGSA-N 456.583 3.953 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 12763152 ZPEJZKYELXQAEA-DKERFCRFSA-N 488.650 3.738 0 40 JHAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12766065 YTIUPDFKVBHCOV-UHFFFAOYSA-N 483.949 3.888 0 40 JHAB CC(C)(C)c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 12844899 PORUAEIZEBENKJ-OSPHWJPCSA-N 462.493 3.792 0 40 JHAB COc1cccc(C(N)=O)c1OCC(=O)Nc1c(Br)cc(C)cc1Br 12854645 DAWQVVGUIWSZNQ-UHFFFAOYSA-N 472.133 3.645 0 40 JHAB CC1=CN2C(=NC(=O)C[C@]2(C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)C=C1 12880268 WXYLRESOHPOMTN-RUZDIDTESA-N 468.985 3.591 0 40 JHAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 12993364 WEXKRJDXYUARPT-UHFFFAOYSA-N 476.470 3.632 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CSCc1c(C)noc1C 13006936 BHTCUNQYYPRGLQ-UHFFFAOYSA-N 455.602 3.593 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCOCC1 13102337 HRPGPJQBRARAQB-SDNWHVSQSA-N 493.585 3.985 0 40 JHAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13149637 QWJIULPSUCDIMQ-GFCCVEGCSA-N 494.593 3.873 0 40 JHAB CCOC(=O)c1sc2sc(C(=O)OCC)c(CNCCCOC)c2c1CNCCCOC 13563242 BQVWBGYOOCIUBS-UHFFFAOYSA-N 486.656 3.568 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13680384 FMLSGJBVJZLGSD-UHFFFAOYSA-N 457.577 3.965 0 40 JHAB Cc1ccc(CNC(=O)[C@H](C(=O)c2cccc(Br)c2)n2ccc(C)cc2=O)cc1 13881286 IZUQBNAZKZQDMJ-NRFANRHFSA-N 453.336 3.968 0 40 JHAB COc1cc(OC)cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 16695194 HYHLHTYDYSDMOE-CQSZACIVSA-N 459.454 3.663 0 40 JHAB Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19793727 JOMBAEPRFBINFO-UHFFFAOYSA-N 470.367 3.646 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1OC 20449392 FWKKQVXBDDPGQI-KRWDZBQOSA-N 498.576 3.955 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 20490949 ICQNOZBRULYIFL-UHFFFAOYSA-N 454.548 3.960 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc(OC)c2OC)n2c1nc1ccccc12 20675343 VSYKFMGAUZJTSK-LEWJYISDSA-N 451.523 3.969 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 21964675 JPINFEHEVMOSMJ-UHFFFAOYSA-N 478.574 3.584 0 40 JHAB COc1cc(CN[C@H](C)[C@H](O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 22108427 BEGYHYMLVWORMA-BCHFMIIMSA-N 459.550 3.770 0 40 JHAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 22526826 VJDLNWZPHMBDGM-QFIPXVFZSA-N 484.574 3.665 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)c1 22540123 AIIHYXSPCZHUQJ-PMACEKPBSA-N 474.623 3.907 0 40 JHAB Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1C(c1ccccc1)c1ccccc1 22928379 RIOZROYJLDZWLE-UHFFFAOYSA-N 484.644 3.822 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)c(Cl)cc12 23104724 MWFMPBLSNYGYSB-UHFFFAOYSA-N 491.736 3.727 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610820 DPVNQRAYBSIUIL-UHFFFAOYSA-N 478.014 3.660 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCCN(C)c4nc5ccccc5nc43)o2)cc1 24836724 CVHMZQGYQWGMBQ-UHFFFAOYSA-N 462.535 3.654 0 40 JHAB COc1cc(CSc2nnc(-c3cccc(C)c3)n2CC(N)=O)c(OC)cc1Br 25057499 NIVLPQDSSPEKFS-UHFFFAOYSA-N 477.384 3.811 0 40 JHAB CC(C)(C)c1csc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1 25447249 UIJKHDXNYUKYAS-UHFFFAOYSA-N 467.613 3.689 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 32497748 ONFGYRQAIKFSOS-UHFFFAOYSA-N 476.551 3.737 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1nnc2ccccn12 32809142 ZGEVRAGKWRAYID-QGZVFWFLSA-N 455.547 3.947 0 40 JHAB COc1ccc2c(c1)c1nc(SCC(=O)N[C@@H](C)CCc3ccccc3)n(C)c(=O)c1n2C 33287649 ZYWJXLCBULDMOH-INIZCTEOSA-N 464.591 3.663 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 33533124 CYRGHQLAODQDPS-IHUUNXMQSA-N 462.019 3.585 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c1 38828166 JZBVEVNOEDKBCB-NRFANRHFSA-N 485.588 3.910 0 40 JHAB COc1ccc(C(=O)NCc2cccc(COc3ccccc3)c2)cc1S(=O)(=O)N1CCCC1 40156998 MPRQNGZXOMCBQY-UHFFFAOYSA-N 480.586 3.989 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1-n1ccnc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44902297 CKDIKGHPTRCMPI-JOCHJYFZSA-N 454.596 3.659 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 57297019 DKIRTHSHNGUIOK-GOSISDBHSA-N 499.596 3.816 0 40 JHAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2 57316577 QSYSAEJSTUWPQA-UHFFFAOYSA-N 468.398 3.542 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc31)CCO2 57491218 CXASBABXDFQQFJ-UHFFFAOYSA-N 461.543 3.565 0 40 JHAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1 58266275 DDUZAMCARNMKPS-COPCDDAFSA-N 482.090 3.913 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 61876503 QXNFXRGJNMJYTP-OAHLLOKOSA-N 470.957 3.766 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3cccc(OC)c3)c(=O)c21 64817429 AEVLMIKRPOXMCY-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)Nc1cc(F)c(F)c(F)c1 71286565 MCEYJRGNJCDHOC-UHFFFAOYSA-N 456.468 3.758 0 40 JHAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc3c(c2)n(C)c(=O)n3C)cc1 96114611 MUBLSRNDEWNCMD-WIOPSUGQSA-N 497.507 3.524 0 40 JHAB biogenic Cn1/c(=N\C(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc3c2N=S=N3)sc2ccccc21 104992785 AOTCZWNALNBKPJ-IWKHNONTSA-N 473.605 3.637 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccccc3)C2=O)o1 107931646 XUZWBCKDQIOOCC-CPNJWEJPSA-N 462.458 3.747 0 40 JHAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1 141619366 HNZUTFKYCFVIIL-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)[C@@H](C)OC1(C)C 169575348 OPMOLWFENHTLNA-UZFJHSOTSA-N 480.561 3.986 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)c(C)c1 195529429 QHUXZOZHFDXJKV-UGGKCQTMSA-N 478.655 3.577 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222968317 XQXRZOIMBHKAHD-GOSISDBHSA-N 497.592 3.821 0 40 JHAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223032318 SLOBGNBBVKDXIG-RUZDIDTESA-N 490.600 3.649 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223675848 KFIITCFOFQGJBM-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 223710695 AMSWERNXHGVOHF-UHFFFAOYSA-N 478.920 3.882 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccc(F)cc2)cc1 223904443 VOZQZJJXWBZOPM-UHFFFAOYSA-N 486.565 3.842 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224211926 DTIDHGVRKZTPSD-VWLOTQADSA-N 499.677 3.936 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224260818 MOVOSPZNGVBUAQ-XMMPIXPASA-N 487.666 3.793 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224514699 OQYUSGRZDUZKAB-HSZRJFAPSA-N 490.069 3.794 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 224582538 HJYUYNPHMFOQKO-XMMPIXPASA-N 456.583 3.971 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1 225837315 KAXMKRWBORPLLX-UHFFFAOYSA-N 469.013 3.889 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCc3cc(Br)ccc32)cc1C 226065130 NWHVZJPAPOYYLY-UHFFFAOYSA-N 481.412 3.756 0 40 JHAB OCCOc1ccc(CN(CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)cc1 257221823 DQRAUZUHWOVDDA-OAQYLSRUSA-N 466.603 3.516 0 40 JHAB NC(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)Cc2ccccc2Br)CC1 257228130 FSLDGBWWZBSZPS-UHFFFAOYSA-N 463.347 3.694 0 40 JHAB Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1 257262601 LMAVIVDMASXJPO-NRFANRHFSA-N 473.577 3.962 0 40 JHAB CN(C)C(=O)c1cnn2c([C@@H]3CCCCN3C(=O)c3ccnc(Cc4ccccc4)c3)ccnc12 257280770 OMIMXIOKKLDURM-QHCPKHFHSA-N 468.561 3.784 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 260826058 YEUGUZNDZDWXFX-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCc1ccncc1 408555669 HBPRSTYHWMDUJT-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408655609 HUCGMOLGPJSTDN-KDURUIRLSA-N 450.491 3.560 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408829654 OPWZBCNRQMJTLA-VOSMRYOYSA-N 464.612 3.829 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 409158509 TUMRUEPXGWDDII-UHFFFAOYSA-N 497.621 3.856 0 40 JHAB Nc1ncccc1C(=O)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571420 LVOLMSDNLIDNBK-NRFANRHFSA-N 492.620 3.770 0 40 JHAB CC(=O)N1CCCCCCCN(CC(=O)N(CCO)Cc2ccccc2)Cc2ccccc21 643575579 MBVNZBQDOQTISD-UHFFFAOYSA-N 451.611 3.827 0 40 JHAB C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CC(C)(C)CC(=O)O)CC2)C(=O)N1 643578605 AIGVYUGQQHLKKY-IBGZPJMESA-N 458.599 3.796 0 40 JHAB COCCC(=O)N1CCNC(=O)c2cccc(c2)Cc2cc(-c3c(C)noc3C)ccc2OCC1 643581523 KPGQNOAJXUCKNK-UHFFFAOYSA-N 477.561 3.537 0 40 JHAB CC(=O)N1CCC2(CCCCN(Cc3ccccn3)CCOc3ccccc3C(=O)N(C)C2)CC1 2037978327 QGMOCZABTISJRU-UHFFFAOYSA-N 478.637 3.847 0 40 JHAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c2ccccc12 939845 XUMXZJOYJQDSOW-IRXDYDNUSA-N 454.548 3.899 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2)CC1 1346366 HKWXQLJTMSHYPD-UHFFFAOYSA-N 474.590 3.573 0 40 JHAB COc1cc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc(OC)c1OC 1359715 SYRIHGFVWFQDPJ-UHFFFAOYSA-N 465.531 3.853 0 40 JHAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccc(C)cc4)cc3n2)cc1 2284153 ZSCPFSPMKUVSCR-UHFFFAOYSA-N 461.547 3.938 0 40 JHAB COc1ccc(C(=O)CSN(C#N)SCC(=O)c2ccc(OC)c(OC)c2)cc1OC 2367823 HEYBMHJDIGIMQS-UHFFFAOYSA-N 462.549 3.866 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)c(C)c1 3270096 BYXKZNNQTSYXMD-UHFFFAOYSA-N 464.576 3.837 0 40 JHAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3296422 WOYLFVHUNMUXTJ-UHFFFAOYSA-N 455.480 3.866 0 40 JHAB O=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 6147881 XSZVJNIRTFTTED-ADXHGGABSA-N 452.510 3.687 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)cc1 6161849 GJDWGKXLZGLVMN-QGZVFWFLSA-N 498.996 3.505 0 40 JHAB CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccccc3)nnc12 8589767 VVGLNGDFOLCQDL-UHFFFAOYSA-N 451.596 3.833 0 40 JHAB COc1cc(Br)ccc1[C@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2nnnn21 8592253 WIXSXWDZOWGPEG-IBGZPJMESA-N 469.343 3.989 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-n2cncn2)cc1 8724287 OQVRHOXECXOIGH-LJQANCHMSA-N 489.601 3.699 0 40 JHAB CCCC[C@@H](NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)NCCC(=O)O 8876278 ZFQYZAPTZBDCHJ-OAQYLSRUSA-N 498.576 3.971 0 40 JHAB biogenic Cc1ccc(CNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)C(C)C)cc1 8876449 HWAZUEAZFBXQQV-BPYKYCOYSA-N 465.619 3.801 0 40 JHAB biogenic CC(C)OCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8917884 HGAZXPLAOAVGNO-MHZLTWQESA-N 474.561 3.953 0 40 JHAB biogenic CC(C)CNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 8952936 DSGZVWYWMXYBTM-UHFFFAOYSA-N 476.505 3.561 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)N1CCN(c2ccccc2)CC1 9119642 SQDILWUCDGCFOD-UHFFFAOYSA-N 474.561 3.966 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 9120389 OUUUZPQIOUGIIG-UHFFFAOYSA-N 485.489 3.746 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4cc5ccccc5o4)o3)CC2)cc1 9170214 CNSDITRKIDHBNG-UHFFFAOYSA-N 466.519 3.831 0 40 JHAB C[C@H](Sc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1nccs1 9263372 BTQSWGFRHFYYOE-QWRGUYRKSA-N 450.977 3.535 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3ccc4c(c3)OCO4)[C@H]2C1 9410445 OWMFFNSRAJIZRW-CVEARBPZSA-N 471.387 3.997 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)n1 9431790 NUUSSUXYZVQMDL-INIZCTEOSA-N 454.017 3.634 0 40 JHAB CCOc1ccc(NC(=O)CN(C)[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC 9493656 VJFGZFVXBDVVIF-NRFANRHFSA-N 485.556 3.715 0 40 JHAB COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 9510234 YUUZDHBPBBMZQL-SLRCWVGKSA-N 498.557 3.587 0 40 JHAB O=C(Nc1ccnn1Cc1ccccc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9590565 LJDWAOWJXVSJGL-UHFFFAOYSA-N 465.362 3.931 0 40 JHAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cccnc1 9662748 PLJSIWXJEIJUJM-LIRRHRJNSA-N 463.567 3.992 0 40 JHAB CCc1ccc2nc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)sc2c1 9707926 XJJZOBHSWLDVTJ-UHFFFAOYSA-N 459.637 3.926 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)cc1 9708662 BPEJZLGASVMUAU-UHFFFAOYSA-N 472.588 3.946 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc2ccccc2c1 9761691 VNSNIENYDSRWOZ-UHFFFAOYSA-N 484.917 3.984 0 40 JHAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1c2ccccc2SC[C@H]1c1ccccc1 9790226 REDHNXYWBUNADU-IBGZPJMESA-N 450.541 3.711 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 9892730 SHMYTOGCHWJPJU-CQSZACIVSA-N 494.375 3.855 0 40 JHAB COC(=O)c1cc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc(C(=O)OC)c1 9963304 BDGJRUMSIHBOQO-UHFFFAOYSA-N 475.453 3.679 0 40 JHAB Cc1ccc(Cn2ccs/c2=N\C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 9963994 XONRPZIZBDCCNF-LNVKXUELSA-N 466.544 3.905 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1 11695436 MAZMLEUPIMWRKV-UHFFFAOYSA-N 485.385 3.843 0 40 JHAB O=S(=O)(c1ccc(Nc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1)C(F)F 12546066 UVNSPQNUKZSIAR-UHFFFAOYSA-N 471.507 3.742 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3nccn3C)CC2)c1C 12573321 JZOFXGNMZUGYLL-XMMPIXPASA-N 494.661 3.960 0 40 JHAB CC(C)CCn1c(CN2CCC[C@@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12730206 BSKIVYOSPCPAES-JOCHJYFZSA-N 474.609 3.656 0 40 JHAB COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1OC 12796473 WOSZFSSMWDTEMA-UHFFFAOYSA-N 472.607 3.898 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(Br)o3)C2=O)cc1OC 12892092 PLZLVOOSVWVVOE-GDNBJRDFSA-N 481.324 3.526 0 40 JHAB CCCOc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCCC 12905188 PVRQTRTZBHRBFQ-UHFFFAOYSA-N 482.624 3.528 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 12946808 TTZXIPIHBCTBFQ-HNNXBMFYSA-N 469.401 3.736 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12975010 OSUPVJAXVOGCGI-CQSZACIVSA-N 484.475 3.962 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12975886 BGPYOSKNTZOPMX-GASCZTMLSA-N 491.437 3.727 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 13063346 ZROHTIWGOXYQOG-UHFFFAOYSA-N 476.558 3.899 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)N2CCCCC2)cc1 13070291 ZZVQQYUNYBQYRC-DEOSSOPVSA-N 473.639 3.681 0 40 JHAB Cc1cccc(CSCC(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 13148488 ROGNTMTYSORQHU-SFHVURJKSA-N 453.564 3.596 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2CC)s1 13956144 RCWZYRXJDODGID-UHFFFAOYSA-N 499.544 3.643 0 40 JHAB O=C(CSc1ncccc1C(=O)NC[C@@H](c1ccco1)N1CCCC1)Nc1ccc2c(c1)OCO2 14238096 UULPYUCOGNUHFM-IBGZPJMESA-N 494.573 3.701 0 40 JHAB C[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)Nc1ccc(Br)cc1F 14241428 AFOKDUBFFVRSMI-JTQLQIEISA-N 468.327 3.743 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 15420078 HKYBWRRVGPILBW-SFHVURJKSA-N 450.583 3.662 0 40 JHAB Cn1ccnc1[C@H](NC(=O)CCNC(=O)CCC(=O)c1cccs1)c1ccc(Cl)cc1 15525583 IICWJFSWMGGCHG-OAQYLSRUSA-N 458.971 3.510 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)c2)cc1 15882444 FTRLGEALZWTOLW-UHFFFAOYSA-N 455.561 3.697 0 40 JHAB C[C@@]1(CN2CCCC2)COc2c(I)cc(I)cc2C1=O 16578164 RNZUKTHJGBVSBO-OAHLLOKOSA-N 497.114 3.573 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCc4ccccc4)cc3)c(=S)[nH]c2c1 16942401 QGWUFMLZBXBHNF-UHFFFAOYSA-N 473.554 3.866 0 40 JHAB O=C(c1ccccc1SC(F)F)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 17170787 UYDMYESPIPAPQC-UHFFFAOYSA-N 485.495 3.627 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)CC(=O)NC(C)C)cc1 17306352 PSLYJPQREBMIPN-AREMUKBSSA-N 472.589 3.983 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N(C)C)cc1 17913409 UHODCYNSYCUSQB-HSZRJFAPSA-N 471.554 3.668 0 40 JHAB COc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1ccc(-c2ccc(Br)cc2)o1 18107320 OISVVWJCGFXMKZ-UHFFFAOYSA-N 479.352 3.637 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 18244774 DLUITBVSGBNKDB-XYSCPGAMSA-N 458.514 3.655 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(Br)c3)c12 19165717 CJSHSMCNUQLZLP-INIZCTEOSA-N 489.395 3.992 0 40 JHAB C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N(C)Cc1ccc2c(c1)OCO2 19541996 QBISMIQVAHSMCO-MRXNPFEDSA-N 494.013 3.702 0 40 JHAB CCN(c1ccc(OCC(=O)NCc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccc(C)cc1 19938075 ZZPUNJHYDQLQFC-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20042160 IIESLSJLFPNTOC-UHFFFAOYSA-N 487.025 3.692 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 20451427 CNMJNJOZVVKSNO-NRFANRHFSA-N 470.079 3.653 0 40 JHAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@H]2[C@@H]1C 20467139 AZAJJLHJSDHAKT-JNZHVIHUSA-N 480.596 3.562 0 40 JHAB biogenic,in-vitro COc1cc2c(cc1OC)-c1c(c(C(=O)NC[C@@H](O)c3ccccc3)nn1-c1ccccc1)C2 20727272 XGKHUUZUQOQCMB-JOCHJYFZSA-N 455.514 3.924 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1 22271542 YDIGZZHQUPKYCK-JOCHJYFZSA-N 454.548 3.622 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 22525134 MDEUUUVOULPCAK-RXVVDRJESA-N 466.987 3.779 0 40 JHAB CCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12 22998233 QNDZPEHTQYGROI-UHFFFAOYSA-N 453.564 3.609 0 40 JHAB Cc1ccccc1CN(C)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@H](C)O 23053616 MYAHBQLRXFKJQL-HNNXBMFYSA-N 490.423 3.599 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)Nc3ccccc3NS(=O)(=O)c3cccs3)cnc12 23194815 WUFIAQBKGNQUCN-UHFFFAOYSA-N 468.560 3.596 0 40 JHAB CC(C)CN1CCO[C@H](CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)C1 24294175 KWUIHDJTUUPURB-IRXDYDNUSA-N 463.669 3.575 0 40 JHAB CCCCn1c(=O)n(C[C@H](O)COc2cccc3ccccc23)c(=O)c2c1ncn2C1CCCC1 24831579 DGUDZFDEZYJHKX-NRFANRHFSA-N 476.577 3.868 0 40 JHAB COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 27793464 KAQSWAFTJPTUPH-UHFFFAOYSA-N 484.472 3.687 0 40 JHAB COc1ccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 28909675 KLDLIGJRXZFYIR-GJZGRUSLSA-N 488.562 3.545 0 40 JHAB Nc1nc(CN2CCN(C(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)nc2ccccc12 29020580 JCFJPDGNMTXBFG-UHFFFAOYSA-N 454.578 3.920 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCN(C)CC3)nn1-c1ccc(F)c(Cl)c1)C2 31807168 PZHGMZSPXRYSOS-UHFFFAOYSA-N 470.932 3.641 0 40 JHAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1csc(-c2ccc(F)cc2)n1 32745472 VUBXNIPUXSDVGI-RUZDIDTESA-N 495.532 3.618 0 40 JHAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nnc(N4CCCCC4)n3-c3ccccc3)n21 32931628 VSGMWZRJOSTGPJ-UHFFFAOYSA-N 486.605 3.753 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 33018845 VINCWKQYNHYDFG-NRFANRHFSA-N 480.995 3.546 0 40 JHAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCC(C)CC3)c3ccc(Br)cc23)NC1=S 39556534 CXEJSDFJWFWSAR-ZDLGFXPLSA-N 489.439 3.740 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2cccc(NS(C)(=O)=O)c2)cc1 40089999 FQRLHUDVYYSYTR-QGZVFWFLSA-N 487.603 3.658 0 40 JHAB C[C@]1(c2cccc(NC(=O)c3c(-n4cccc4)sc4c3CCSC4)c2)NC(=O)NC1=O 40118494 CLZKFEDUIHYDDA-JOCHJYFZSA-N 452.561 3.635 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cnc(-c3cccc(F)c3)nc2)ccc1OC 40156837 ACPWLOQJSUOWDF-UHFFFAOYSA-N 458.515 3.574 0 40 JHAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)C1 40388815 HGCBJAFVZPMZAD-UZLBHIALSA-N 473.533 3.863 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1Cl 44883907 KLFNXFGMDLGODY-UHFFFAOYSA-N 489.775 3.684 0 40 JHAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2ccc(OC)c(OC)c2)CC(=O)N3)c(OC)c1 49543314 QSVXSJHPUGWGHQ-HNNXBMFYSA-N 452.463 3.684 0 40 JHAB biogenic CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(-n3ncc(C(=O)OCC)c3C)cc2)C1 58223820 OOGOXPZKVNNMMO-YLJYHZDGSA-N 454.571 3.514 0 40 JHAB Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n(CCC(C)C)c(=O)c2[nH]1 67238173 KEBCOUZUANVROC-UHFFFAOYSA-N 471.602 3.659 0 40 JHAB Cc1cccc(N2CCN(c3ncc(C(=O)NCc4ccc(F)c(Cl)c4)c(N)n3)CC2)c1C 67336469 MVYYCWBHYNAAIL-UHFFFAOYSA-N 468.964 3.725 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3cccc(Cl)c3)CC2)nc1N 71771958 BSEMTBDGKQXAHS-UHFFFAOYSA-N 494.404 3.534 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1 89638960 QHDLIULCJNEUBE-OAHLLOKOSA-N 456.395 3.635 0 40 JHAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 107552567 OESYNVLVDQWBLQ-UHFFFAOYSA-N 456.524 3.623 0 40 JHAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 107848620 DXASWGOUBXVWRX-UHFFFAOYSA-N 454.548 3.924 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccccc1Br 113482396 OIGAYHXECZTDNC-KBPBESRZSA-N 478.437 3.687 0 40 JHAB Cn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCCCC1 199408269 QYYFGAHWPPBARW-MOPGFXCFSA-N 452.555 3.963 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223110594 WJGLPLPWDSAWFA-IBGZPJMESA-N 494.057 3.748 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3cccc(Cl)c3)s2)c1 223139852 BNNYRLXDAHYGLE-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1 223920709 FWYVDVIPLBNHRR-VWLOTQADSA-N 452.576 3.838 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1C(=O)N1CCCCCC1 224005729 JSJDAGALLNLHKT-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1Cl 224051472 ADSVXSTVSWAGTG-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(CN2CCCC2=O)cc1)S(C)(=O)=O 225080401 XXUNYOIRWWXWLV-UHFFFAOYSA-N 492.041 3.633 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225142703 YDUHTQOJVJHZPH-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225173731 CZFJEVUJNFUYLT-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccccc1 225497390 RNERPIXUVJYZQY-DNQXCXABSA-N 454.559 3.879 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1ccc(C(C)C)cc1 225668124 ASPNDYFPTRLSHI-UHFFFAOYSA-N 488.650 3.521 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NC[C@H](C)c1ccccc1)O2 260841688 BNNSGIMAJLAIGG-YADARESESA-N 450.560 3.871 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 260841781 CSCBQZCUUDGYMD-KBMIEXCESA-N 480.586 3.880 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3)Oc3ccc(Cl)cc32)cc1 260846331 MKWQUARFUYDDSF-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCCC4)cc3)Oc3ccccc32)cc1 260895263 JQKUVCYMZYIBSB-RUZDIDTESA-N 493.585 3.890 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 261035764 XWYUQWHWZPOWOY-GOSISDBHSA-N 494.057 3.601 0 40 JHAB Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3cccc(I)c3)cc21 408526247 AMIOZOMJYSSXSZ-UHFFFAOYSA-N 490.345 3.724 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408585202 XNYFGWIZCFFVRG-UHFFFAOYSA-N 452.576 3.906 0 40 JHAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1 408597208 UDUQFFFDHVPNPF-HXUWFJFHSA-N 465.413 3.741 0 40 JHAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1 408625494 VJLGHOFEJTXZBJ-LJQANCHMSA-N 457.596 3.723 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1 408652413 CNUVKRKUOUOZKM-FQEVSTJZSA-N 466.534 3.877 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408665170 OMAQMDSQISFATN-NVYVXJCQSA-N 472.541 3.797 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408672606 VOPAIMQSSWHEPO-FKARDDIWSA-N 472.541 3.964 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3)c2=O)=N[C@@H]1c1ccc(Br)cc1 408732346 UUVRFAKTZUXYCS-MTGKDYNDSA-N 483.387 3.670 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 408865257 CHERRKORMDDTKH-QFIPXVFZSA-N 480.586 4.000 0 40 JHAB O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)C[C@H]1Oc2ccc(Cl)cc2NC1=O 408971510 HFQDYALQKNDSCF-HXUWFJFHSA-N 471.872 3.825 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccc(F)cc2)cc1 409054651 AUCBQJVRILAFOI-UHFFFAOYSA-N 499.583 3.813 0 40 JHAB COc1ccc([C@@H](CNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1 604419540 IZOQMVDCLMTZBW-GJZUVCINSA-N 496.567 3.956 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1Cl 615247361 PYVUHQUVYWSMGB-UHFFFAOYSA-N 462.877 3.514 0 40 JHAB COc1ccc(-c2nnsc2C(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)cc1 643554162 MILWCBKMJHRFAC-UHFFFAOYSA-N 479.606 3.545 0 40 JHAB C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(=N)[nH]ccc32)C1 1857523396 KOEUOFPEZFUWRF-LJQANCHMSA-N 455.518 3.742 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 2037905426 DGJMTDROSQJJFZ-AREMUKBSSA-N 488.003 3.945 0 40 JHAB COc1ccc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)cc1 646027 LOOLJAKOJDORIG-SFHVURJKSA-N 473.245 3.724 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3cccc(C)c3)cc2c1 884893 GINXEWDHQOTCPY-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)cc1OC 887274 XAKUDUFTXXHNQY-QGZVFWFLSA-N 491.372 3.745 0 40 JHAB CCOc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1 950956 YSZHAFRDHFBIME-DEOSSOPVSA-N 483.532 3.973 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1OC 983189 YTVVSJZZSMRWJS-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCc1ccc(Cl)cc1 2653337 SWNPNFZTQVPNJI-UHFFFAOYSA-N 464.952 3.676 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cccc(C)c2)cc1OC 3644605 KGFZGBLWADBVPD-JOCHJYFZSA-N 466.559 3.767 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(C)n(C)c4C)c(=O)n32)cc1 8396208 FHAMYMCKUSQHGO-MGSPXPDISA-N 493.629 3.541 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)C1 8449247 OLTATTFFVKTAMH-LUKYLMHMSA-N 463.065 3.673 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1[C@@H](c2cn(C)nc2C)[C@@H](C(=O)Nc2ccccc2C)C(=O)C[C@]1(C)O 8455279 RPURMIQNMRGKHW-CDILPITASA-N 488.588 3.663 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(Br)c4)cc3)nc2s1 8605996 KCMZBLDZFIYDHB-UHFFFAOYSA-N 499.346 3.831 0 40 JHAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 8735880 KBAQCGIDQYRWKM-UHFFFAOYSA-N 450.560 3.675 0 40 JHAB O=C(CSc1nc(CC(=O)Nc2ccc3c(c2)OCCO3)cs1)Nc1ccc(F)cc1 8852075 DZLNUPTWUCXHQO-UHFFFAOYSA-N 459.524 3.965 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N(C4CCCC4)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1C 8943498 DKMMXEREYJJBQL-HXUWFJFHSA-N 499.658 3.700 0 40 JHAB COc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1S(=O)(=O)NCc1ccccc1 9194673 XJZSQDWOLSJQDE-LJQANCHMSA-N 452.576 3.925 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cnn(Cc2ccccc2)c1 9412439 VCWKISORQHFULL-UHFFFAOYSA-N 490.541 3.756 0 40 JHAB COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1 9415444 OASGCVZREYHGCS-UHFFFAOYSA-N 451.508 3.548 0 40 JHAB CCCN1C(=O)N(CCC)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]32)C1=O 9429867 VRVJUIDHHFKODB-QHCPKHFHSA-N 478.568 3.674 0 40 JHAB O=C(NCCc1csc2nc(-c3ccc(F)cc3)nn12)C(=O)Nc1ccc(F)c(Cl)c1 9569016 ZJQDUPHYYPSWTM-UHFFFAOYSA-N 461.881 3.687 0 40 JHAB CCCCn1c(CSc2nc(-c3ccc(C)cc3)n[nH]2)nc2cc(S(N)(=O)=O)ccc21 9647002 WMLHCYBQGXNVOM-UHFFFAOYSA-N 456.597 3.870 0 40 JHAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccc2c(c1)OCO2 9672366 HPWBHOMLORHRDB-AWEZNQCLSA-N 457.483 3.794 0 40 JHAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9745916 BILCNTIKMNBYHG-QHCPKHFHSA-N 485.650 3.917 0 40 JHAB O=C(NCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9790478 JJFHAONYHCNMTK-UHFFFAOYSA-N 470.522 3.760 0 40 JHAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCc1ccccc1 9831507 VJQYUIJCFQKNGM-UHFFFAOYSA-N 471.948 3.995 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 9870624 CRNJDBGQJSDCHS-LJQANCHMSA-N 464.971 3.680 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2c(C)nc(Nc3nc4ccccc4o3)nc2C)CC1 9937532 SMRIZMOZBPZXQO-UHFFFAOYSA-N 458.522 3.949 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 10077926 FCTRCUKKKNVTNE-UHFFFAOYSA-N 454.504 3.716 0 40 JHAB Cc1ccc(SCCn2c(Sc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 10103090 JVGOMPJZMGVNSG-UHFFFAOYSA-N 452.605 3.994 0 40 JHAB COC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 10273615 OLEJUIBTQMYOGP-FQEVSTJZSA-N 476.982 3.892 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 10299985 NNYNKUDXEJWQNA-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)cc1C 10313885 LVTSFWKGWWNBAV-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB O=C(OCc1coc(-c2cccs2)n1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 11244262 CPTBPPNRZRPEQT-UHFFFAOYSA-N 450.513 3.686 0 40 JHAB O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1 11726715 DCFLZMGBDDAYNL-UHFFFAOYSA-N 489.966 3.759 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 11916979 SILVUVODHSHWGS-SFHVURJKSA-N 458.511 3.627 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3sc(C(=O)c4ccc(OC)c(OC)c4)c(N)c32)ccc1O 12276229 ITJGATMXSUWDNT-CYBMUJFWSA-N 454.504 3.767 0 40 JHAB CCCn1c(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 12408294 SFXNCGPWUIZCJS-UHFFFAOYSA-N 480.634 3.647 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 12515903 BLYJRVGKAWUHMV-JOCHJYFZSA-N 484.666 3.709 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1 12671845 PBBDHVZPLCALBF-KDURUIRLSA-N 470.541 3.809 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12680538 JGWQGTGQEMWUTA-UHFFFAOYSA-N 476.042 3.653 0 40 JHAB O=C(CSc1ncnc2sccc12)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12682058 ZNEHJWNKZUKCRU-UHFFFAOYSA-N 469.013 3.860 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 12687743 BCDHVEJERQQEGX-UHFFFAOYSA-N 466.607 3.523 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)c2)C1 12731770 CJLBLXBSUKYUOF-IXFSTUDKSA-N 484.597 3.745 0 40 JHAB CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1Cc1ccccc1)N(C)C 12940227 TZRYFRADSQLORA-IBGZPJMESA-N 465.579 3.645 0 40 JHAB CCCCn1c(=O)c(CCC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)nc2ccccc21 13042334 SWAPBOVPUJRBLQ-UHFFFAOYSA-N 460.578 3.681 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 13084649 BRVWAJVUJNCOAL-OALUTQOASA-N 450.626 3.849 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(Br)cc2)c1 13101424 UFBHFXYHLSCFPW-UHFFFAOYSA-N 471.373 3.506 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 13109655 VESYWPNFFDKTLC-UHFFFAOYSA-N 498.674 3.819 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 13146393 KITRFPPITWQSON-XGHQBKJUSA-N 486.540 3.950 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccccc4)cc3)nc2s1 13368235 QVLABIVKGCXVNO-UHFFFAOYSA-N 464.547 3.946 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1OC 13567394 NEKJDLFLGXUUPB-OAHLLOKOSA-N 471.510 3.701 0 40 JHAB CCn1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cc3c(cc21)OCO3 13685481 QYZFMTOKUQPKKI-UHFFFAOYSA-N 473.451 3.731 0 40 JHAB COc1ccccc1OC(=O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13899784 CMJACODXRXWDKC-CVQXOBEKSA-N 453.494 3.883 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1 15019845 BUSNHXHBNRKYTN-UHFFFAOYSA-N 470.580 3.607 0 40 JHAB C[C@H](Sc1nc2ccccc2n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 15809396 WEPLQAJYFYHHIT-HNNXBMFYSA-N 452.561 3.792 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1cc(Br)ccc1Br 16086648 CCCHIDOSLOXQPW-UHFFFAOYSA-N 477.174 3.804 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1 16944940 YYTRTKBVVAFACM-UHFFFAOYSA-N 488.587 3.646 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)c(C)n2n1 17368219 LOCNVZAHQXWOIL-OAQYLSRUSA-N 455.584 3.680 0 40 JHAB CCN(CC(=O)Nc1ccc2sc(C(=O)OC)cc2c1)S(=O)(=O)c1ccc(OC)c(C)c1 19929996 JQFWLLFXOPEAII-UHFFFAOYSA-N 476.576 3.654 0 40 JHAB COc1ccc([C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936289 JKMFEBPGVXYYAR-HSZRJFAPSA-N 498.601 3.781 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1OC 20021659 UMAAPSCPPKHMJA-SFHVURJKSA-N 490.622 3.879 0 40 JHAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 20450491 ZJGYSWOMDIUMCY-MRXNPFEDSA-N 499.004 3.613 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1OCC 20488560 JXRKSHMYIVPVCP-IBGZPJMESA-N 474.623 3.903 0 40 JHAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 23038059 JLJBYCVMKASANK-UHFFFAOYSA-N 489.981 3.671 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)c(C)c2)CC1 23137067 UABJUJVXEQGYAC-UHFFFAOYSA-N 484.666 3.872 0 40 JHAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)CC1 23482278 CACFMYRIPHKDCE-MRXNPFEDSA-N 457.550 3.857 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)CC1 23908011 CXSLGYSMPSJFRW-UHFFFAOYSA-N 466.582 3.632 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccccc2C(=O)N2CCOCC2)cc1 24438804 QCBDDDWWOVLMJP-SANMLTNESA-N 499.567 3.924 0 40 JHAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C1=O 25251665 OIJJJSLVTKOQTA-QFIPXVFZSA-N 456.886 3.765 0 40 JHAB Nc1nc(COC(=O)c2ccccc2OC[C@H]2CCCO2)nc(Nc2ccc(Cl)cc2)n1 32854408 ULTUCTOPOBXDFL-MRXNPFEDSA-N 455.902 3.766 0 40 JHAB CCOc1ccc(C(=O)c2ccccc2C(=O)NC[C@]2(N3CCOCC3)CCSC2)cc1OCC 32915045 TYCCNOKWMIRYED-HHHXNRCGSA-N 498.645 3.653 0 40 JHAB CCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc2c1=O 32957303 NBBNULNGOKCGDL-UHFFFAOYSA-N 476.533 3.507 0 40 JHAB COc1ccc(CCN2C[C@@H](C(=O)N3CCC(c4nc5ccccc5o4)CC3)CC2=O)cc1OC 32967050 FJWKUPWJQBFSBO-FQEVSTJZSA-N 477.561 3.642 0 40 JHAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CCC[C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)N1 35182975 KBJILIYJHSBCOT-MESAYYPLSA-N 472.545 3.800 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F)C(=O)OC 36580009 HEHPGQKXRRVNBK-XZOAIXRZSA-N 454.449 3.553 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc3c(SC4CCCCC4)nccn3c2=O)cc1Cl 49009009 YUVLKMCRWWOBGD-UHFFFAOYSA-N 477.974 3.625 0 40 JHAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)NCCc1ccc(Cl)cc1 57487118 BHSFCSGZSPTTNC-UHFFFAOYSA-N 450.882 3.946 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2cccc(C)c2)c(=O)c2sccc21 57490271 TZSDZCZUHCBJAR-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985869 KYUKYIIBMPCYPY-XMMPIXPASA-N 450.560 3.885 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c1 67219421 FXJYAFOALZLPQA-UHFFFAOYSA-N 488.891 3.708 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(F)ccc4C)c3N)c(C)o2)cc1OC 67225388 ZSBZOPRLIFXGFE-UHFFFAOYSA-N 480.500 3.979 0 40 JHAB CCc1ccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1 67318227 SBXITRKELSBXNG-UHFFFAOYSA-N 465.513 3.992 0 40 JHAB O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 97996366 MAZSYFCGKWZDSN-LICLKQGHSA-N 496.347 3.715 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(Br)ccc1F)C1=C(O)c3ccccc3C1=N2 101060306 TUVQFJARVHJHMA-OAHLLOKOSA-N 468.282 3.535 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c(Br)cc1O 106703799 WNOSVNRVXDVYBV-PXNMLYILSA-N 463.309 3.838 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 222929956 LBHSODSASJTOEA-UHFFFAOYSA-N 496.585 3.574 0 40 JHAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)n2)cc1OC 223577737 CZEMUHZTLZIODP-UHFFFAOYSA-N 488.349 3.890 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1ccccc1C(C)C 223774525 CMQNEWOJGNXKBE-UHFFFAOYSA-N 460.596 3.802 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OCC 223823521 RYYHXRUUTYGKES-CQSZACIVSA-N 476.580 3.627 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 224027280 HVHBVSOWXYHJNW-SFHVURJKSA-N 494.057 3.746 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 224106667 AFAOTMBTOVAUEB-HXUWFJFHSA-N 465.015 3.694 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1cccc(OC)c1 224561198 DJJZOIXFOBKYGX-UHFFFAOYSA-N 466.559 3.629 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 224901263 QLXCILSZZQHBIX-DEOSSOPVSA-N 472.582 3.671 0 40 JHAB CS(=O)(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@@H](COc2ccccc2)C1 257301541 RYWZMUQNWPURQQ-OAQYLSRUSA-N 464.587 3.766 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260925905 HBNFNDGDFWZTGI-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CN(c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1)S(=O)(=O)c1ccc(Cl)cc1 408625181 IIKIMRSXJZTTCY-UHFFFAOYSA-N 455.923 3.764 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1 408645070 JRUZOJSCGVUGTL-GFCCVEGCSA-N 481.730 3.646 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408645435 USNQQSZVMQTBPQ-ZPMCFJSWSA-N 476.529 3.642 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(C)c1Br 408645966 NSRUJEMAHAMJJM-QGZVFWFLSA-N 459.340 3.596 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408649089 ZJSCKTVHCCKNGA-FHQRFLIISA-N 490.943 3.918 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1 408673688 XOTXZHDKJHCGFO-KRWDZBQOSA-N 470.481 3.844 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NC1CCCCC1 408700670 JYAMREPPTZCCCN-UHFFFAOYSA-N 485.606 3.795 0 40 JHAB CN(c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O 409180881 WWQYVWPPJYNUFY-UHFFFAOYSA-N 463.603 3.630 0 40 JHAB O=C(NCc1cc(F)cc(F)c1)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2 643584758 RNQQVTRNSKVJER-UHFFFAOYSA-N 452.501 3.984 0 40 JHAB COc1cc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 919005 IGFDVVLVMGOOGL-UHFFFAOYSA-N 478.570 3.979 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 1020438 JPFUZEADBDZGGH-GOSISDBHSA-N 465.487 3.729 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)N1CCN(c2ccccc2)CC1 1160990 WBWGPPGTBBWFAT-UYRXBGFRSA-N 459.930 3.864 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1339446 XWHCBADWRRNCHB-AREMUKBSSA-N 480.528 3.506 0 40 JHAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC 1342336 ZBCHQFLQFGUTDY-LJQANCHMSA-N 478.549 3.784 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374239 JEFATOXPUKIHFU-NRFANRHFSA-N 480.594 3.601 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)s1 2496856 YCGALKXFAGXGDS-UHFFFAOYSA-N 477.662 3.883 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1 2723455 SHXRQEKXYKUDFV-UHFFFAOYSA-N 458.540 3.808 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)Nc1ccc2c(c1)OCO2 3329278 CAOJZQIHKLRINS-UHFFFAOYSA-N 478.844 3.665 0 40 JHAB CCn1c(CCC(=O)Nc2nc3ccc(C)cc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21 6143024 RFTGMNAWTVZPFS-UHFFFAOYSA-N 471.608 3.796 0 40 JHAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1 8622861 NPWVORCQCKTBEX-WRALFONMSA-N 486.582 3.968 0 40 JHAB biogenic,in-vitro CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 8677392 QMOHXGDBUVALDH-HSZRJFAPSA-N 494.621 3.847 0 40 JHAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 8719969 SBUMZGVDLMEDGE-KRWDZBQOSA-N 498.468 3.890 0 40 JHAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1 8763093 XURUEFUNUPSIOY-UHFFFAOYSA-N 481.622 3.907 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 8772434 YBNWVOYOJIVQMB-UHFFFAOYSA-N 454.523 3.662 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)c1 9190133 YVKGZYUYQLLPPC-UHFFFAOYSA-N 453.568 3.661 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 9208985 WXJOSUIAZXHWOL-NRFANRHFSA-N 464.591 3.535 0 40 JHAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4cnnn4)cc3)[C@H]2c2ccccc2)cc1 9252872 WZBHEOCKNZPBCB-ILBGXUMGSA-N 468.517 3.794 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1cccc(Cl)c1Cl 9266101 JHMXPHPYKDFDER-KRWDZBQOSA-N 472.328 3.774 0 40 JHAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)ccc1OCc1ccc(C)cc1 9296181 VQYIOGRCOBFTMS-UNOMPAQXSA-N 454.548 3.546 0 40 JHAB O=C1C(=O)N([C@@H](C(=O)c2ccccc2)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 9346422 VZOMHWBENMOUSC-DENIHFKCSA-N 472.884 3.701 0 40 JHAB O=C(NCCCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9386956 HYTLAPGBXUMZBD-UHFFFAOYSA-N 468.978 3.855 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)COc3ccc4ccccc4c3)s2)s1 9391096 SUSXZLDCSVXHRN-UHFFFAOYSA-N 472.577 3.600 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(-n2ccnc2)cc1 9466694 XDDDBWGOSXVOGG-INIZCTEOSA-N 458.971 3.801 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1 9476896 AORZADLHOZXRJW-UHFFFAOYSA-N 483.528 3.699 0 40 JHAB C[C@H](Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9491549 WUBVVZNGYSGGBN-FQEVSTJZSA-N 495.601 3.726 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)cc1 9583186 FJRIVASVHZHIFW-UHFFFAOYSA-N 450.545 3.772 0 40 JHAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(C(C)(C)C)cc1 9589331 ZEWSQFGXMYRNDU-MRXNPFEDSA-N 463.625 3.519 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1 9663484 RQCYOOKEEOOYNI-UHFFFAOYSA-N 464.543 3.850 0 40 JHAB Cc1cccc2c1N(CC(=O)NCc1ccccc1)C(=O)[C@]21SCC(=O)N1c1ccc(F)cc1 9753070 PRZOBBLTGVPNRC-AREMUKBSSA-N 475.545 3.730 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)CCCC2 9761696 SSHVDBHSMRICJK-UHFFFAOYSA-N 488.949 3.709 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNCCSc1ncc(C(F)(F)F)cc1Cl 9812780 HQFMRFXARNNJLZ-AWEZNQCLSA-N 482.981 3.809 0 40 JHAB O=S(=O)(c1cccc(CN2CCC(c3nc4ccccc4s3)CC2)c1)N1CCOCC1 9819291 GGCRNOXRFPWYPW-UHFFFAOYSA-N 457.621 3.697 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(Br)c2)c1 9905520 VCXOHWRIZBZWOH-IBGZPJMESA-N 470.327 3.985 0 40 JHAB COc1cc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc(OC)c1 10058753 CLFHGXLEUSJCAY-UHFFFAOYSA-N 481.578 3.838 0 40 JHAB COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CSc2nnc(C)s2)cc1=O 10254769 IECJAVZCRRFAEW-UHFFFAOYSA-N 470.498 3.967 0 40 JHAB CN(c1ccc(-c2csc(NC(=O)CCc3ccc4c(c3)OCO4)n2)cc1)S(C)(=O)=O 10449032 RABCINFCNZMHHC-UHFFFAOYSA-N 459.549 3.506 0 40 JHAB CCOc1cc(C(=O)OCC(=O)c2ccc(F)c(F)c2)ccc1OCC(=O)N1CCCCC1 10524857 LXKWZBOBMCBXNM-UHFFFAOYSA-N 461.461 3.795 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)c(Cl)c3)n2)cc1 12480685 SPHBFMDQPMVQGO-UHFFFAOYSA-N 470.936 3.533 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccc(OCC(F)(F)F)nc2)c1 12736920 STIWABDQYQWUMP-UHFFFAOYSA-N 459.490 3.922 0 40 JHAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12767512 JEJYEXAEDHOBEL-QHCPKHFHSA-N 460.571 3.989 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccccc3C(F)(F)F)CC2)c(C)c1 12798489 YPXJYYXJRGAQIY-GOSISDBHSA-N 483.556 3.964 0 40 JHAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2sc3nc(C4CC4)nc(C)c3c2C)c(=O)[nH]c1=O 12802052 UCORYFQLXNGWAB-UHFFFAOYSA-N 484.626 3.721 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1I 12974800 QGDJOOBJQIZDOB-UHFFFAOYSA-N 463.319 3.580 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)c1 12996682 PZEBEDIPDHUYPX-UHFFFAOYSA-N 477.970 3.519 0 40 JHAB Cc1ccc(CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 13001882 BCBVZCFHSAPPTI-UHFFFAOYSA-N 480.634 3.788 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN1CCC(C(=O)N(C)C)CC1 13098012 XRGMLEVMLDGSAJ-UHFFFAOYSA-N 471.623 3.947 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 13117936 QETWIXPRYSLQJO-UHFFFAOYSA-N 499.354 3.843 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CC(C)C)c(=O)n(-c2ccccc2)n1C 13163736 HDKCLMBWWDXVDA-GOSISDBHSA-N 491.617 3.970 0 40 JHAB CCC[C@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499511 ZWXIWXWOZPABNA-HSZRJFAPSA-N 452.603 3.972 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506789 GPMIDQAVWWRMRO-XMMPIXPASA-N 463.509 3.982 0 40 JHAB COc1ccc(-c2nnc3s/c(=C/c4cccc(OCc5ccccc5)c4)c(=O)n23)cc1OC 13547837 ZTTUOEIEZLOSOX-OEAKJJBVSA-N 471.538 3.962 0 40 JHAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 13563291 HDZRLTNYNGAPON-UHFFFAOYSA-N 490.069 3.830 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCSCc1ccccc1F)S(C)(=O)=O 13647959 ZGBBAKSWJVIMSK-CQSZACIVSA-N 475.007 3.692 0 40 JHAB O=C(NCCSC1CCCCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13679862 LRLNTKLREJEYGC-UHFFFAOYSA-N 452.686 3.843 0 40 JHAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(F)cc1 13941631 YMLZDZLQTCUCOO-ZCEBDVNOSA-O 467.318 3.604 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](Cc1ccccc1)c1ccccc1 14129063 RVCJNBULEWHNMB-RUZDIDTESA-N 464.587 3.730 0 40 JHAB Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)cn1 14585209 RULLGPCPKQGZNX-UHFFFAOYSA-N 472.489 3.543 0 40 JHAB COc1cc(NC(=O)c2ccccc2OCC(=O)NCCOc2ccccc2)cc(OC)c1OC 15108821 GBLRAHIOBXRRCT-UHFFFAOYSA-N 480.517 3.539 0 40 JHAB CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CCSC)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15958518 ZWQFXVINZGDZRP-MSZDEVHKSA-N 463.603 3.707 0 40 JHAB biogenic CCOC(=O)C1=C(CSc2nnc(-c3ccc(Cl)cc3)n2C)NC(=O)N[C@@H]1c1ccco1 18412564 JFEQATAOTQEBEA-QGZVFWFLSA-N 473.942 3.692 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)ccc1Cl 19868418 GXNLESSJHVZINJ-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20021215 QMUZFVKWNMHOJU-HNNXBMFYSA-N 469.401 3.736 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20106864 BTXWJSYFIIBNBX-UHFFFAOYSA-N 457.596 3.785 0 40 JHAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)s1 20309930 AZAKDBKSCOEDSD-ZDUSSCGKSA-N 485.953 3.931 0 40 JHAB Cc1ccc(CNC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1 21942563 OOPORKCCDOFDQK-UHFFFAOYSA-N 453.951 3.722 0 40 JHAB COc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)c(OC)c1 23109087 RRFCSPYNENGXOU-UHFFFAOYSA-N 495.561 3.759 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 23124018 ACQDSLKQTFSYRK-IBGZPJMESA-N 465.575 3.891 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)N2CCOCC2)cc1 23909246 GNIOVJONSYDIBD-QHCPKHFHSA-N 463.534 3.652 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cnc2c(cnn2Cc2ccccc2)c1 24030781 KZDDHGRMJBWELS-UHFFFAOYSA-N 475.574 3.907 0 40 JHAB CCN(CC)S(=O)(=O)N1CCN(C(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)CC1 26147995 KGHOXOAXZLUCDS-UHFFFAOYSA-N 498.649 3.507 0 40 JHAB O=C(NCCc1nccn1Cc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 26215099 HKQVIAUEEWHSPE-UHFFFAOYSA-N 464.525 3.700 0 40 JHAB Cc1c(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)ccc2c3c(c(=O)oc12)CCCC3 30822682 WYIDGUIARBXFFJ-UHFFFAOYSA-N 462.546 3.830 0 40 JHAB CCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(O)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772121 XXXMYHVZBRTHKQ-JBRSBNLGSA-N 455.507 3.645 0 40 JHAB CCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccc(OC)c(Cc4ccccc4)c3)cc(C3CC3)nc21 32462186 YPNVVQBPGOWSLJ-UHFFFAOYSA-N 470.529 3.834 0 40 JHAB CCn1c(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)nc2ccccc21 32735826 HZKOXEVRPQQNII-HXUWFJFHSA-N 490.589 3.731 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC[C@H]4CCCO4)cc3)CC2)cc1 32999639 NGGQFBGCPJTXFV-HSZRJFAPSA-N 472.607 3.515 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCN(Cc4ccccc4)CC3)nc2c1 33300646 XUFGJXUIVDVPSB-UHFFFAOYSA-N 498.583 3.562 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1 33696357 RMBRSENKYUAUKN-QGOAFFKASA-N 494.978 3.532 0 40 JHAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1cccc(OC)c1 35377876 LEZLJEPDDIBGMN-SFHVURJKSA-N 453.524 3.721 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 35380250 HOPHGBVKYWOTFF-SANMLTNESA-N 493.629 3.913 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)c3cnn4c(-c5ccc6c(c5)OCO6)ccnc34)c2c1 35455953 LZIUCDWUKGWVOC-UHFFFAOYSA-N 455.474 3.587 0 40 JHAB O=C1C[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)CN1CCc1c[nH]c2ccc(F)cc12 35558748 PWULREFCIGVEEP-GOSISDBHSA-N 468.960 3.700 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 38755294 KMXOYENTNVGJCO-KBXCAEBGSA-N 454.976 3.779 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1C 38828148 ZNTUSMUKSMOTOE-QFIPXVFZSA-N 485.588 3.910 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(Cl)c2)cc1 44904059 IGDZVIRXWNNSFO-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB COC(=O)COc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 62587311 XHEZYEAXEKBIFM-UHFFFAOYSA-N 491.569 3.629 0 40 JHAB C[C@H](C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)N1C(=O)[C@H]2CCCC[C@H]2C1=O 95947839 FETMBKOOIVBJQX-UIFIKXQLSA-N 460.530 3.557 0 40 JHAB CS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccc(-c2ccccc2)cc1 96520962 ZBGQCTQMIAFOEL-GJZGRUSLSA-N 481.149 3.915 0 40 JHAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)N[C@@H]5CCc6ccccc65)CC4)c3CO2)cc1 97943768 CDBOWIPKDAZSTN-ILBGXUMGSA-N 485.588 3.514 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccnc5cc(Cl)ccc45)CC3)C2=O)cc1 100210905 JYDWJAXWSGOTRZ-QHCPKHFHSA-N 492.963 3.519 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OCC)ccc3n2C)cc1 100860500 GAOITEYNOYIYNK-GHVJWSGMSA-N 461.609 3.800 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]3C2=O)cc1 101167462 MJLHVGFCASZLIV-XZOQPEGZSA-N 455.474 3.719 0 40 JHAB CCCc1nn(-c2nc3ccccc3o2)c(O)c1[C@@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O 101983862 NWXKNCGJQBVDMU-KRWDZBQOSA-N 473.489 3.677 0 40 JHAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1=O 106750876 ZMWMAJSARPSNHP-ODLFYWEKSA-N 454.504 3.530 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(NC(C)=O)cc1 139095010 QDDPAUBUYCBWNB-UHFFFAOYSA-N 490.354 3.871 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 222717707 KBIHOCLCZGKWKP-ZDUSSCGKSA-N 455.338 3.553 0 40 JHAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223193770 FSTZDMRLLUFWEF-JWQCQUIFSA-N 461.635 3.876 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223579526 RMCRRLVJNCFIIT-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB Cc1cc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)ccc1Br 223599344 FUYCZCJMQPVVCF-UHFFFAOYSA-N 491.407 3.872 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224218115 SHPQHOHEFQSRQT-IBGZPJMESA-N 494.057 3.604 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224670306 MPKOLNZTVDWGEJ-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225160445 ULIYCGFELKPUGQ-RTBURBONSA-N 494.057 3.601 0 40 JHAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1NS(C)(=O)=O 225449844 GROSMAZNNKOCAE-LEWJYISDSA-N 455.609 3.586 0 40 JHAB COc1cc(CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)cc(OC)c1OC 225867049 DNEBNCHTFYDMHV-UHFFFAOYSA-N 489.594 3.568 0 40 JHAB COc1ccc(CN(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012915 FKDLUFFNRQRGCN-UHFFFAOYSA-N 490.622 3.694 0 40 JHAB COc1cccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c1 226053449 SVOJUXVAPFJEHV-UHFFFAOYSA-N 482.602 3.909 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2)cs1 226088268 ICMJEWVXJWTFCJ-KRWDZBQOSA-N 486.619 3.900 0 40 JHAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@H]2CC[C@H](Cc3ccc(F)cc3)[C@H]2C1 257202014 AKCYHPZZQVTVCK-YOSAUDMPSA-N 453.558 3.610 0 40 JHAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CCCCCC3=O)C2)n1 257306219 STIRQIZUJPHZBB-IBGZPJMESA-N 470.017 3.972 0 40 JHAB Cc1cccc(C2(C(=O)N3CCC[C@@H]3c3ccnc(-c4ccc(C(N)=O)cc4)n3)CCOCC2)c1 257311499 UJTDOVSLKPEUTI-XMMPIXPASA-N 470.573 3.963 0 40 JHAB COc1ccc(Oc2nccnc2C2CCN(C(=O)[C@@H]3COCCN3C3CCCC3)CC2)cc1 257316105 VEDIUCVRZSMXLT-QHCPKHFHSA-N 466.582 3.627 0 40 JHAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)N(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1 257341128 ZIXGGGCJUSGJNZ-NSVAZKTRSA-N 484.600 3.760 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)c(Cl)c2)cc1 408636905 VVMHMEVZRCAXAN-UHFFFAOYSA-N 475.954 3.630 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)cc1 408650281 MESMTVRRAXZHMN-AZUAARDMSA-N 466.921 3.930 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1 408654695 KWROGFYQDMYXBC-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408657841 JEPFJKRPJUUNTG-UEVCKROQSA-N 472.541 3.972 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c(C)c1 409112175 FFRFLJDPTIEFHP-UHFFFAOYSA-N 472.348 3.621 0 40 JHAB Cc1cc(C)n(CCCC(=O)NC[C@@H]2CC[C@@H](C)C[C@H](O)C[C@@H](c3ccccc3)C[C@@]2(C)O)c(=O)n1 643553533 ZFZFDJUOAZSOPB-XWDZJFIPSA-N 497.680 3.869 0 40 JHAB O=C1NCCOCCOc2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2Cc2cccc1c2 643572332 ACVWZQWTAITCJW-UHFFFAOYSA-N 466.484 3.624 0 40 JHAB Cc1cccc(OC[C@]2(O)COCCN(Cc3ccc(OCCN4CCCCC4)cc3)C2)c1 2037931614 BPATXPPJXCOBRB-HHHXNRCGSA-N 454.611 3.502 0 40 JHAB Cc1cccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)c1 891274 CYAMIDHGERQQOX-HXUWFJFHSA-N 465.575 3.986 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1 1307568 AWFIBRMBMOMBSJ-UHFFFAOYSA-N 490.585 3.942 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1C1CCCCC1)OCCO3 1373780 NPBHSQHYWKGBHP-UHFFFAOYSA-N 486.576 3.993 0 40 JHAB O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 2653349 XLICKNCKSZNINK-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccccc3)/c(=N/NS(=O)(=O)c3ccc(F)c(C)c3)oc12 2699117 GXAZNHJNPBLSOY-PNHLSOANSA-N 481.505 3.935 0 40 JHAB COc1ccccc1NC(=O)COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 3526050 ZNIAWKDRPBAJIL-QHCPKHFHSA-N 494.569 3.555 0 40 JHAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4783605 CGMUHSNJRXPSSA-MIABJUDESA-N 490.508 3.923 0 40 JHAB biogenic,in-vitro O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(Br)cc1 8923231 TYZOICQAIXRHJL-LJBHTKMOSA-N 453.336 3.812 0 40 JHAB Cc1ccc2nc(N3CCN(C(=O)[C@H]4CC=CC[C@H]4C(=O)O)CC3)nc(-c3ccccc3)c2c1 9042368 VKPOPKZBSRFKMQ-LEWJYISDSA-N 456.546 3.921 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)COc1ccc(C2SCCCS2)cc1 9253009 DXWOTAAAGOGJJY-YJBOKZPZSA-N 466.625 3.882 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 9257042 LIMDDWMSDAWZOQ-UHFFFAOYSA-N 488.522 3.678 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303397 JGWLWQASDXFBSS-ZDUSSCGKSA-N 462.576 3.811 0 40 JHAB O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 9320176 NADAMMMMTDIMII-FYBXHKAZSA-N 457.917 3.924 0 40 JHAB COc1ccc(NC(=O)c2ccc(NCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)cc2)cc1 9417549 AAVQMAGPSOLIRH-QHCPKHFHSA-N 499.633 3.708 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(c1ccccc1)C(C)C 9509587 HUKLIPVYSYFAIB-FQEVSTJZSA-N 499.054 3.725 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1 9531694 QBAGJLQYZMMTOF-UHFFFAOYSA-N 481.669 3.796 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2cccc3ccccc23)c1 9589442 LROXGVDVIIWUOL-UHFFFAOYSA-N 494.661 3.803 0 40 JHAB O=C(CSc1nnc(NC(=O)c2ccc(Br)o2)s1)Nc1ccc2c(c1)OCCO2 9599962 SMRRWLIYZXGYEW-UHFFFAOYSA-N 497.352 3.648 0 40 JHAB O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)Nc1nc(-c2ccccn2)cs1 9656890 VNZMZNQVLSXHNM-UHFFFAOYSA-N 456.471 3.531 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)sc2c1CCC2 9663191 SPAQEUAQFBVCSE-UHFFFAOYSA-N 490.614 3.768 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)ccc3C)c2)cc1 9664688 LOYOSLQYUGTWKL-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C 9666062 IWAVCUFEDFOWIJ-AWEZNQCLSA-N 494.042 3.814 0 40 JHAB CCN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@H](C)O)c1ccc(F)cc1 9703920 UIRMIXVVAJJZFE-ZDUSSCGKSA-N 494.386 3.824 0 40 JHAB COCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(C)c3)c2=O)CC1 9726048 IVBZMOBZXQUOCW-UHFFFAOYSA-N 483.634 3.541 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 9742280 TZBWUJQRVZJTND-UHFFFAOYSA-N 491.613 3.755 0 40 JHAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9835259 ILUNEWALFVQDSP-UHFFFAOYSA-N 461.543 3.783 0 40 JHAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851805 XSWLZENFEMVTPA-UHFFFAOYSA-N 489.583 3.828 0 40 JHAB Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)o1 9953344 YMXHBPQWJACWRA-FQEVSTJZSA-N 468.579 3.673 0 40 JHAB Cc1ccc2nc(CSc3nc4nn(-c5ccccc5)c(=O)c-4c4n3CCCCC4)cc(=O)n2c1 9956270 XUJMQUYDGASLRF-UHFFFAOYSA-N 484.585 3.869 0 40 JHAB CCOc1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1 9982021 FJGNJIHEOFPOAD-UHFFFAOYSA-N 474.513 3.781 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 10022161 NIGRPOVKLXMACO-CYBMUJFWSA-N 473.378 3.713 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187012 PVNXWRNQWCEETD-ZDUSSCGKSA-N 450.563 3.541 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(CCC(C)C)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 10218739 IMTIYFVIIQBDBB-RUZDIDTESA-N 453.539 3.811 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@@H](C)C3)c12 11696183 UEAWTBMHLMGQLV-ZBFHGGJFSA-N 458.609 3.700 0 40 JHAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1[C@H]1CCS(=O)(=O)C1 12062494 ALXKMRGFDAXFSM-YUNKPMOVSA-N 478.357 3.821 0 40 JHAB CCOc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\NS(=O)(=O)c2ccccc2)cc1 12437589 PMWQUOATKSDPKO-RFBIWTDZSA-N 493.541 3.887 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)sc1C)c(=O)n2Cc1ccccc1 12529531 ILGMUKBGZIPPEZ-UHFFFAOYSA-N 450.564 3.769 0 40 JHAB C[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccc(Cl)cn1 12530326 YVFKPZRYVFAERV-YJJOXIQCSA-N 491.997 3.883 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N(CCc1ccccc1)Cc1ccccc1 12734737 UHZUYRLAXUBEFJ-AREMUKBSSA-N 480.568 3.902 0 40 JHAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12775068 GDOMHPYCGKSJEI-UHFFFAOYSA-N 483.450 3.555 0 40 JHAB O=C(COc1ccc(Cl)cc1Br)N[C@@H](CN1CCOCC1)c1ccccc1 12805328 QVOOZNZDLVEZMF-SFHVURJKSA-N 453.764 3.671 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1ccc(Br)cc1 12911531 BDTRFWSAUSESPP-HXUWFJFHSA-N 489.322 3.912 0 40 JHAB Cc1ccc2c(c1)CCCN2CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 13056271 VFHVAZLUMVCCKJ-STZFKDTASA-N 453.539 3.739 0 40 JHAB O=C(CSc1nnc(NC2CC2)s1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13109722 GNVGPILTVPMVKW-UHFFFAOYSA-N 488.060 3.671 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13416897 ACUDYCLHOUIHKU-KRWDZBQOSA-N 456.911 3.776 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494974 VSKAGXCPTBTRBJ-QFIPXVFZSA-N 492.555 3.679 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1OC 13504672 GVBGWZWNODOYPX-AREMUKBSSA-N 470.577 3.650 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)NCC45CC6CC(CC(C6)C4)C5)C3=O)ccc2c1 13523335 IOIJNYCBCFRMTR-KKTFDGGLSA-N 475.589 3.948 0 40 JHAB COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NC3CC3)o2)cc1OC 13689961 XICOJOKZDLLDTR-UHFFFAOYSA-N 458.492 3.537 0 40 JHAB CC(C)[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 13719833 VNOWCQLTELBJEK-XTGAJNFRSA-N 494.526 3.515 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 14125269 SJSGWQZZMDCMCQ-UHFFFAOYSA-N 483.619 3.825 0 40 JHAB Cc1nc(COc2ccccc2C(=O)Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)no1 14780247 RIECICLQECJMKH-UHFFFAOYSA-N 499.574 3.729 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCN(C(C)C)C2 15823432 GARDAKLEGRHEIE-UHFFFAOYSA-N 469.563 3.597 0 40 JHAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c(Cl)c2)C1=O 15858465 LAPXAOWOIMDIQQ-OAHLLOKOSA-N 461.971 3.895 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)cc1OC 20005304 CRQQDFUVTSCEGS-QFIPXVFZSA-N 468.575 3.849 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1C 20008575 RSJQFVOPJUTXDU-CVDCTZTESA-N 452.576 3.771 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20902274 XNHVCDOQHYITNF-UHFFFAOYSA-N 452.942 3.580 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 22089795 PXEJFJIVZXNZFM-UHFFFAOYSA-N 489.641 3.946 0 40 JHAB CCCc1n[nH]c(=S)n1NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 22111425 UPOAHTSXMVHVAZ-UHFFFAOYSA-N 466.571 3.509 0 40 JHAB Cc1c(C)n(C[C@H](O)CN2CCN(C[C@@H](O)Cn3c(C)c(C)c4ccccc43)CC2)c2ccccc12 22454460 KQBYZIKLDOLXQZ-CLJLJLNGSA-N 488.676 3.869 0 40 JHAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 22908022 KFXDNOZGJZGRFE-NRFANRHFSA-N 453.995 3.934 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 22927294 HWYVBKPGFSJFKO-OXHGWOFKSA-N 496.677 3.519 0 40 JHAB CCOc1ccc(C(=O)N2CCN(c3nnc(SCC(=O)Nc4ccccc4)s3)CC2)cc1 23141650 ZQTBKWBMHMAXGN-UHFFFAOYSA-N 483.619 3.630 0 40 JHAB CNC(=O)c1ccc(CN(CC(=O)Nc2ccccc2C(=O)NCC(C)C)Cc2ccco2)cc1 23146252 XYULPXKAIKCCEV-UHFFFAOYSA-N 476.577 3.666 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24527928 PPESLVRUHPVPHN-UHFFFAOYSA-N 490.567 3.734 0 40 JHAB Cc1ccc(OCCN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 24651165 WWSTUODWBPLEKY-UHFFFAOYSA-N 482.558 3.718 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)CCSc2nc(-c3ccco3)nc3ccccc23)c1 24745976 TXYZOKLPCYSTPJ-UHFFFAOYSA-N 454.533 3.658 0 40 JHAB COC(=O)Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 24982881 ICHCVNNRJQLVDP-UHFFFAOYSA-N 472.847 3.550 0 40 JHAB Cc1ccc(-n2c(S[C@@H](C)c3nc(N)nc(N(C)C)n3)nc3ccccc3c2=O)cc1F 25835502 ZUFCDNQRFIRBRY-ZDUSSCGKSA-N 451.531 3.520 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cnn(-c2ccccc2F)c1C 26740780 JESPBLUIOKXTRQ-UHFFFAOYSA-N 472.542 3.755 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 29453266 HUQJXTVJBUDSPV-INIZCTEOSA-N 484.482 3.642 0 40 JHAB Cc1cc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)ccc1N1CCN(C)CC1 32495613 VXVIMBQCOBKZJX-UHFFFAOYSA-N 456.537 3.516 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2ccccc2N2CCN(C)CC2)nn1-c1cccc(C(F)(F)F)c1 32744814 NCOKVNCLPJYEQA-UHFFFAOYSA-N 471.483 3.564 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)[C@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C 32901238 VBDRIEQEMVOQHE-OAQYLSRUSA-N 459.564 3.720 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 33677407 KLCZHYQSLQGYPO-LBPRGKRZSA-N 477.949 3.838 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(C)cc3)[nH]c(=O)c21 40400529 VIVYHHMPJXLIJZ-CQSZACIVSA-N 453.886 3.548 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)CC2 49586688 KVFNXTACKHFLKO-AJABSLSHSA-N 455.595 3.908 0 40 JHAB biogenic CC[C@@H]1CCCCN1c1cc(SCC(=O)N2CCN(c3ccccc3OC)CC2)ncn1 67255817 YLOCPQUKTNPHSU-LJQANCHMSA-N 455.628 3.695 0 40 JHAB CN(C)C(=O)c1ccc2c(c1)CCN2C(=O)C(=O)N[C@H](Cc1cccc(F)c1)c1cccc(F)c1 83847535 RYVCVHHYPNZAHD-HSZRJFAPSA-N 477.511 3.656 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3SC)c2)CC1 95924692 HSRQTYJHSDXOLR-UHFFFAOYSA-N 454.017 3.640 0 40 JHAB NC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 102980359 HQNHPBCBHFGHNN-JYFHCDHNSA-N 492.487 3.857 0 40 JHAB CCOC(=O)N1CCN(C(=O)COC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)CC1 103018445 JBBGCLPGHWPWMY-AAULQTLXSA-N 482.621 3.985 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1cc(OC)c(OC)c(OC)c1 103828931 UCIMNWMPWVFIHQ-QFIPXVFZSA-N 499.589 3.922 0 40 JHAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 144896550 PRXXJFVCBBFOOA-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222622828 LFPJAMIUGVPUJU-HXUWFJFHSA-N 498.020 3.577 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 223319356 DSWBSHNZBVOXOO-SFHVURJKSA-N 460.596 3.924 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccccc1Br 223520267 BGSBNVSBWZKWPK-UHFFFAOYSA-N 477.380 3.564 0 40 JHAB CC[C@H](NC(=O)CN(c1cc(OC)c(Cl)cc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 224055505 UAOUEZJCEWUFPX-KRWDZBQOSA-N 485.002 3.708 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224212222 FFGKOFBMWWOIGO-HNNXBMFYSA-N 489.396 3.870 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 224704062 OQJYQDMEKYVTIV-HNNXBMFYSA-N 451.336 3.909 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCC1CCCCC1)c1ccc(I)cc1 224724520 YQQRLXPZRJQOJH-UHFFFAOYSA-N 478.396 3.534 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 224731966 NRQAPRZNVUCTJG-IBGZPJMESA-N 492.985 3.602 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225221621 IGTWHAWDZNLHQI-VQTJNVASSA-N 491.629 3.541 0 40 JHAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(OC)c(OC)c1 225526804 SJZNHJTTXQXJFR-CTNGQTDRSA-N 460.596 3.680 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1Cl 225535895 OBHVLCRQVGJQLV-AWEZNQCLSA-N 468.934 3.695 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCSC3CCCC3)Oc3ccc(C)cc32)cc1 225642761 WJXUEIQUFIWVND-QHCPKHFHSA-N 490.647 3.752 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc21 225722435 OOGMWOCDEIVJLD-UHFFFAOYSA-N 474.345 3.878 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc4c(cc2O3)CCCC4)cc1OC 225826124 MOIQMOUBQKIWKY-UHFFFAOYSA-N 471.575 3.771 0 40 JHAB CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)N(C(=O)c2ccccc2-c2ccccc2)[C@H]1c1ccccc1 257293361 QPDMASMTXPHRAZ-ZNZIZOMTSA-N 455.558 3.902 0 40 JHAB Cc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)CO[C@H]([C@@]1(C)CC[C@@H](C(C)(C)O)O1)C2 257295663 QZINSGCYQDYUQP-JCYRPKCISA-N 469.626 3.841 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)C[C@H]3C[C@@H]21 257308957 TYXRDNAUIXCBEJ-POMJBAHNSA-N 466.534 3.668 0 40 JHAB CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H](c2ccnc3nccn23)C1 257318555 VOKLPXNMLVJPII-UYAOXDASSA-N 467.545 3.710 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260830867 IUCSIXATPQVXPN-DNVCBOLYSA-N 466.987 3.842 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCN(c2ccccc2)CC1 408529788 JJDJMKWVUSHAQI-UHFFFAOYSA-N 491.613 3.556 0 40 JHAB CCOc1c(I)cc(C(=O)Nc2ccc(OC)cc2OC)cc1OC 408554900 GCSVPMRUCVMVQS-UHFFFAOYSA-N 457.264 3.968 0 40 JHAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1 408615548 QMELJCLREKPKQL-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5)C4)cc3C)C(=O)[C@@H]2C1 408641741 MMKFZUZQFOEXIY-YUXAGFNASA-N 458.514 3.799 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408651431 AXZUDDQHVQUEQG-XQOSCOKLSA-N 494.547 3.677 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408668067 QUQWFUWNOIPRGV-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1NC(=O)CC 408699503 XGSOYIOQBHBBKG-UHFFFAOYSA-N 466.003 3.907 0 40 JHAB COc1ccc(C(=O)NCc2ccccc2Cl)cc1S(=O)(=O)NCCc1ccccc1 408713801 YGLHQTOFUWDQCG-UHFFFAOYSA-N 458.967 3.800 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 409055997 QPTKFFZGTIQIOM-FTJBHMTQSA-O 455.582 3.857 0 40 JHAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)cc3OC)C2=O)cc1 409181556 CNCPUKBRZOVYLL-RGVLZGJSSA-N 456.520 3.950 0 40 JHAB O=C(NCCSCc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 409340565 ZKAQMOYFGLODAB-UHFFFAOYSA-N 489.446 3.678 0 40 JHAB Cc1nc(N2CCOCC2)ncc1C(=O)c1cc2cc3c(cc2oc1=O)N(C)C(C)(C)C[C@@H]3C 575473321 ZDZQKVMFAIWRJW-HNNXBMFYSA-N 462.550 3.681 0 40 JHAB O=C(NCc1nnnn1-c1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 593068358 JCGFZWSIVVNSSD-TUSQITKMSA-N 480.572 3.905 0 40 JHAB COc1cccc(CN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 1076322496 DRDQELGPVOHLEZ-JOCHJYFZSA-N 471.600 3.740 0 40 JHAB O=C(CCCn1c(C(F)(F)F)nc2ccccc21)NC[C@]1(O)CCCN(c2ccc(F)cn2)C1 2037880158 KEWOXKRLXHDBCW-JOCHJYFZSA-N 479.478 3.517 0 40 JHAB CCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC 710181 UPMDDWHKJDCFRC-NTUHNPAUSA-N 482.562 3.953 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCc2ccccc21)OCO3 913166 CWCSYUAVGIMIKJ-XMMPIXPASA-N 470.533 3.901 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 925826 YYODCOLHTLFGGO-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2ccccc2Cl)c(Br)c(OC)c1OC 954933 HPZUFUJVMKMKKI-UHFFFAOYSA-N 458.692 3.924 0 40 JHAB COc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1333580 HSISSFYALWPHKP-VWLOTQADSA-N 473.508 3.950 0 40 JHAB O=C(CSc1nnc2n(Cc3ccccc3)c3ccccc3n12)NCc1ccc2c(c1)OCO2 1364875 YPOYBDBXLDGQPX-UHFFFAOYSA-N 471.542 3.870 0 40 JHAB Cc1c(C)c2ccc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(C)c2oc1=O 2123767 BUXIXEALVOWLDD-IBGZPJMESA-N 455.532 3.600 0 40 JHAB biogenic CCCCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 2149534 YFFWUDLNTSJFKM-CZSZKKDXSA-N 464.610 3.983 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(SC)cc1 2182197 LKHGEKFGMFZJRR-FBHQFGEZSA-N 480.611 3.529 0 40 JHAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 2629768 FAWYIEXYOMRWCY-QGZVFWFLSA-N 453.516 3.949 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCC3 2635585 KKYZGEWADAAEQK-UHFFFAOYSA-N 459.593 3.723 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 3399746 XTUIJKKFYJKZTE-UHFFFAOYSA-N 473.551 3.932 0 40 JHAB Cc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)cc1 5434057 NDQUYBGVSKXNAR-DXBBTUNJSA-N 450.470 3.787 0 40 JHAB biogenic,in-vitro CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC)C2=O)cc1OCC 8396554 PUBDQPRXJBAUMI-OVCLIPMQSA-N 458.330 3.846 0 40 JHAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCCN1C(=O)CSC1=O 8666100 JEPLLFQAJUMBQL-UHFFFAOYSA-N 452.561 3.647 0 40 JHAB O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1 8741787 HUULPMZFKSWNQA-MZKRTTBSSA-N 471.435 3.765 0 40 JHAB COC(=O)c1ccc(COC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1 8825185 OGDGBSSTLUFMGJ-UHFFFAOYSA-N 467.449 3.995 0 40 JHAB Cc1cc(NC(=O)c2ccc(CN3C(=O)C(=O)N(Cc4ccco4)C3=O)cc2)ccc1Cl 8861077 ZIAQTHYIUSDXJH-UHFFFAOYSA-N 451.866 3.985 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 8894047 QMSXKTOSFWSJAT-SFHVURJKSA-N 488.660 3.578 0 40 JHAB O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 9095740 UUHSLPMRUTZBJS-UHFFFAOYSA-N 467.528 3.733 0 40 JHAB CCCCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC 9223925 GDTXLRZSAOKZMA-UHFFFAOYSA-N 476.595 3.846 0 40 JHAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 9261657 DTMVZFAWHBZBQG-UHFFFAOYSA-N 453.446 3.571 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N[C@@H](c1ccccc1)c1cccs1 9416608 OVVVQRNGLASNCB-QFIPXVFZSA-N 473.645 3.926 0 40 JHAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1 9477580 DUDYTVQSPMWAKH-NSHDSACASA-N 455.321 3.990 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2)c1 9631701 KVPYKIHWNWICNH-UHFFFAOYSA-N 473.576 3.864 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1 9632666 FSFGDGWAAWNQJL-UHFFFAOYSA-N 459.380 3.851 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(-n2ccnc2)cc1 9713300 YURYOQVFUWKCQP-ZPBCLNFZSA-N 464.591 3.762 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9716796 KPRYMQJJNKUKBC-UHFFFAOYSA-N 477.586 3.523 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)[C@H](C)Oc1ccccc1 9742352 MNRHAPQXKJRGPR-INIZCTEOSA-N 456.520 3.911 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(C)cc1C 9761777 KPRUISRMNSHAGT-UHFFFAOYSA-N 455.898 3.697 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 9761782 WCMBLEMOPFGSNI-UHFFFAOYSA-N 475.423 3.754 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccnc2)sc2c1CCC2 9959957 RQQGWURQBNBHOJ-UHFFFAOYSA-N 492.582 3.848 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 10219509 JTYOAGUBQRHMKP-OAQYLSRUSA-N 490.940 3.794 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCC2 11914241 LOVOHWZHBZJSHC-INIZCTEOSA-N 498.992 3.597 0 40 JHAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3scnc3C)c3ccccc32)c(OC)c1 12444614 NKMNSGWOJVBKAP-XMMPIXPASA-N 452.532 3.519 0 40 JHAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12520521 WTRNOQFWVRZSFU-UHFFFAOYSA-N 465.362 3.530 0 40 JHAB COc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1 12552256 HNEUEGJEHDFYOU-UHFFFAOYSA-N 482.558 3.848 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)Nc1ccc(N2CCCC2)cc1 12553884 QYHGNTSFAOTVNN-UHFFFAOYSA-N 497.448 3.539 0 40 JHAB CCOCCCn1c(SCC(=O)NC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O 12638698 KAASMUZZQVBQAT-UHFFFAOYSA-N 459.955 3.525 0 40 JHAB C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCCO)c1ccc2c(c1)CCCC2 12763547 JYADUGUNGDVIMR-QGZVFWFLSA-N 451.592 3.627 0 40 JHAB C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N(C)CCOc1ccccc1F 12817243 WMUUNUORDIHVGF-KRWDZBQOSA-N 498.020 3.992 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2cccc3ccccc23)CC1 12884072 YBZWKPQLEPAXKZ-UHFFFAOYSA-N 477.630 3.585 0 40 JHAB O=C(CN1CCC[C@@H](C(=O)Nc2ccccc2)C1)Nc1ccc(I)cc1 12975590 VNRVNNVVLJYSQC-OAHLLOKOSA-N 463.319 3.580 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)c1 13121244 BYPYYQSVDDEYIE-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13402396 XXQNHKDISMGEHD-KRWDZBQOSA-N 467.576 3.727 0 40 JHAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(F)cc2)n1 13509577 TVAFBUOVYXGMMZ-UHFFFAOYSA-N 460.575 3.787 0 40 JHAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(I)cc1 14152627 VSDVFPRNYUOBBE-UHFFFAOYSA-N 467.288 3.984 0 40 JHAB C[C@H]1CN(CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](C)O1 14244746 XDKHONBHZVDYDK-GASCZTMLSA-N 462.944 3.586 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1)c1ccccc1 14361557 ABPKJKNRIUSEBM-IEGUWTFLSA-N 457.596 3.559 0 40 JHAB O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)NCc1ccc(-c2ccc(Cl)cc2)o1 15517142 DONZXFPWUBTBFB-UHFFFAOYSA-N 454.914 3.947 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(=O)Nc3c(C)cc(C)cc31)N1CCC[C@H]21 16000737 UJPDBNVSNRGNTJ-XHBNAHBISA-N 479.964 3.705 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Oc2ccc(F)cc2)cc1 16181789 VFZAYXOWCWXUMY-UHFFFAOYSA-N 470.522 3.569 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1ncc(S(=O)(=O)c2cccs2)c(N)n1 16842473 ORIOJJHLVMQZRA-UHFFFAOYSA-N 454.986 3.646 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18176586 NSOLINBOXUOZHN-LGVFNWMJSA-N 478.476 3.903 0 40 JHAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 19930984 GQCFHHKMLHQUKA-OAQYLSRUSA-N 488.993 3.563 0 40 JHAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1CCCN1CCOCC1 20308123 RITGCYDQZWKXET-NRFANRHFSA-N 456.901 3.853 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2 20482871 UICSMOBBBHKGMR-UHFFFAOYSA-N 476.620 3.982 0 40 JHAB Cc1cccc(O[C@H](C)C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)c1 21884551 LGOHGESFJHLTEJ-LJQANCHMSA-N 489.601 3.551 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1)c1cccs1 22024839 YDFOALTUUAYFIV-DEOSSOPVSA-N 472.614 3.915 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](O)c2ccccc2)c2cccc(Cl)c2)cc1 22279100 HXNFHVQRBCEPEX-JOCHJYFZSA-N 458.967 3.694 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(I)cc1C 22562372 WVTDEUJRBNYELU-UHFFFAOYSA-N 456.305 3.744 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(C)C)CC4)cc2)CC1 22699033 FHWPMIDWFWJYMD-UHFFFAOYSA-N 462.641 3.583 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1CN1CCN(CC(=O)N2CCCC2)CC1 22791437 OJHHIEHOVZSWDZ-UHFFFAOYSA-N 484.859 3.940 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1Br 22926861 QXOAJFMDVMJWAE-OKILXGFUSA-N 483.384 3.508 0 40 JHAB COCCCn1c(SCC(=O)c2ccc(CNC(C)=O)s2)nc2cc(Cl)ccc2c1=O 23290799 XZDWOYMNUNSGCR-UHFFFAOYSA-N 480.011 3.759 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nnc2ccccn12)c1ccc(Cl)cc1 23644761 AGKMSCBJLKJAMU-NRFANRHFSA-N 472.936 3.522 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608721 HZTDCRKWGXXXDX-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 25148802 OYQUXLKKHOJBSW-DLBZAZTESA-N 478.014 3.908 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)S(C)(=O)=O 30756346 DTQWEOAEXBDTCQ-VWLOTQADSA-N 452.576 3.984 0 40 JHAB Cc1ccc(SCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 30856977 HTDDKRWSWDLDFF-QFIPXVFZSA-N 460.665 3.878 0 40 JHAB CCN(CC)[C@@H](CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1 31657894 DATOHEHRQMXPBF-RUZDIDTESA-N 485.694 3.863 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2[nH]c2ccc(F)cc23)CC1 33172667 QGKSWQXVMBRIPG-UHFFFAOYSA-N 451.527 3.700 0 40 JHAB O=S(=O)(N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCc2ccccc2C1 36806475 OBUKHJAXJJSWRY-UHFFFAOYSA-N 474.936 3.569 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc2ccsc2c(=O)n1C 40017806 XTMZIEDHUXFSJL-UHFFFAOYSA-N 461.594 3.637 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57429061 DYXWTUDOYGUAPD-HNNXBMFYSA-N 469.513 3.630 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2sc(-c3ccc(Cl)s3)nc2C)CC1 58297964 GESKXPJRKYSDOB-UHFFFAOYSA-N 470.016 3.707 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N[C@H]5CCc6ccccc65)c(=O)n4ccn3n2)cc1 67290796 PXMPYRMCBFEKGW-QHCPKHFHSA-N 496.571 3.793 0 40 JHAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3ccc(OC)cc3OC)C2=O)cc1 71768923 KOLIYZUHUUDHRB-UHFFFAOYSA-N 451.523 3.643 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F 89646996 NUFSHZHOQRTLPI-UHFFFAOYSA-N 462.515 3.989 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)cc1 100398723 VYJVABATGHLSAZ-YCFGBBTASA-N 470.525 3.573 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c2ccccc2O1 222752960 MITLBLLIMUJQNX-FQEVSTJZSA-N 463.575 3.637 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222987280 GDEIMUBKYROAFD-QFIPXVFZSA-N 487.666 3.875 0 40 JHAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223027490 ZVIUQZLJUXYCFQ-XMMPIXPASA-N 480.992 3.858 0 40 JHAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223964833 PRDNJUIFAPMBOK-GOTSBHOMSA-N 472.578 3.538 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c1 224085428 FGFXOEYBIMLBQC-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1Cl 224132255 LNVDASYETWHVKP-UHFFFAOYSA-N 465.786 3.916 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224185249 HIWNSUCYEXWEFX-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB Cc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 224531564 YIOKLMVOTJYBHN-UHFFFAOYSA-N 457.640 3.844 0 40 JHAB CCN(c1ccc2sc(C(=O)NCCCOC)cc2c1)S(=O)(=O)c1ccc(OC)cc1 225856820 KINMJDDPRHLSNG-UHFFFAOYSA-N 462.593 3.891 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(-n3nc4ccc(N)c(Br)c4n3)cc2)cc1 226306433 CTOAMPRWKWTJNE-UHFFFAOYSA-N 474.340 3.575 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)c(OC)cc1Cl 408593935 OYLRNJYJGHYAIP-UHFFFAOYSA-N 482.986 3.858 0 40 JHAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 408595434 QFMUCHUTBOOTGF-AWEZNQCLSA-N 455.374 3.789 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1 408638864 UFIZQYGVXPIUEB-FQEVSTJZSA-N 467.518 3.821 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)c1 408645987 VHNASVPUISWXIK-HPVGEICNSA-N 496.563 3.819 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1 408668647 VGUNHGYDJMHPEC-USCONSEESA-N 464.518 3.806 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)ccc1F 408693933 CELOHZULZLQQAG-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 408703912 VVPADBYUBMLJSS-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409061533 FDEHQPVYUAUMBL-JFQOFFPWSA-O 466.920 3.894 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2CC)c1 409358023 JSXADXYNULNLET-UHFFFAOYSA-N 495.605 3.834 0 40 JHAB CCCN(C(=O)CN1CCc2cc(OC)c(OC)cc2C1)[C@@H](C)CC(=O)Nc1ccccc1 1634773629 YDFBKDAGSGCLQX-IBGZPJMESA-N 453.583 3.718 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 858052 HVTGOXFAPSSFJH-UHFFFAOYSA-N 451.386 3.653 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 914389 BRWUPJXGKDHMHH-NRFANRHFSA-N 456.564 3.523 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccncc3)n2)cc1OC 919920 YGZMWBRKOBGMIO-UHFFFAOYSA-N 464.469 3.983 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C(C)(C)C)cc2c1 927917 GQUMHIXTWRIBJB-UHFFFAOYSA-N 460.582 3.913 0 40 JHAB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4cc(OC)c(OC)cc4C(=O)O)n3c2c1 928412 XSUXIEYPCULTEO-UHFFFAOYSA-N 482.518 3.646 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339319 FESASYFGIDXMBD-RUZDIDTESA-N 485.500 3.717 0 40 JHAB CC[C@]1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCCN(C)C)ncnc4c23)CO1 2343359 XLJMRKANRMPATN-XMMPIXPASA-N 470.643 3.681 0 40 JHAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 2601828 IPBPVQDCDXNGOI-CQSZACIVSA-N 482.967 3.808 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2O)CC1 3434091 SGZYIKWJEOMMRM-UHFFFAOYSA-N 478.014 3.573 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(F)cc1 4109704 YKVVQANDWWXAKK-UHFFFAOYSA-N 452.511 3.508 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 6462273 UGPNAKMYYSVERS-IBGZPJMESA-N 483.594 3.727 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 6548496 DHUTWUMLIRRKML-QGZVFWFLSA-N 497.539 3.581 0 40 JHAB CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1 6878262 WHYQLYURVHSCDK-UHFFFAOYSA-N 491.683 3.634 0 40 JHAB CCCCOCCCNC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789125 DVCGIFMJIFRAQP-LVXARBLLSA-N 468.598 3.551 0 40 JHAB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2C[C@H]2CCCO2)cc1 8965871 JBHWMKGCDKHKFF-LJQANCHMSA-N 482.562 3.635 0 40 JHAB CCn1cc(C(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)c2ccccc21 9095961 ZMVOLKLNIIYBEI-UHFFFAOYSA-N 465.554 3.876 0 40 JHAB C[C@@H]1CCN(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c2ccccc2S1 9218206 ZVLXHQQTLAXNGM-GFCCVEGCSA-N 461.638 3.853 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1 9219842 DYEWYBOVQASBMI-QHCPKHFHSA-N 460.559 3.765 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 9234588 YSVYXDOPGHKLRS-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)cc1 9328265 ZYPWCFBNLOIGBX-AWEZNQCLSA-N 458.971 3.872 0 40 JHAB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9335200 QYUHIOTUIKIPMQ-UHFFFAOYSA-N 481.014 3.823 0 40 JHAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Cl)cc2Cl)c1 9382016 XNBCTKDASHXMNK-UHFFFAOYSA-N 490.372 3.842 0 40 JHAB CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCO3 9421801 XREBAHIJWPAUOG-IBGZPJMESA-N 486.937 3.686 0 40 JHAB O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9466977 ICAFOVCGEVDWRO-UHFFFAOYSA-N 481.603 3.973 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCCCC3)cc1 9599752 REYGAQAREXQQDC-UHFFFAOYSA-N 463.625 3.659 0 40 JHAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9647664 UONHYJFDCKQMIC-ZDUSSCGKSA-N 467.620 3.972 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)cc1 9712440 GXEZXTNJQCKREP-UHFFFAOYSA-N 499.614 3.975 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C 9834812 RGFREKLTURHOGY-UHFFFAOYSA-N 461.584 3.932 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1cccc(N)c1 9970927 TZUPLMUDSUKQQO-UHFFFAOYSA-N 457.003 3.642 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nnc(-c3cccnc3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 10030204 HOXGVTAWJIQESB-INIZCTEOSA-N 475.578 3.592 0 40 JHAB O=C(Nc1nc2c(Br)cccc2s1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187076 CEDJTSVBKSCTNS-NSHDSACASA-N 472.411 3.912 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 10328310 NOZJTGQCFSKXLK-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB O=C(NCc1cccc(NC(=O)C2CC2)c1)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 10768167 ZLQDFBDQUQIAOD-UHFFFAOYSA-N 493.988 3.545 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1ccccc1 11080404 STWBCIULOIHZEH-MRXNPFEDSA-N 480.542 3.892 0 40 JHAB CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 12350643 HNHUYDBMOQLBCS-OAQYLSRUSA-N 484.647 3.761 0 40 JHAB CCOc1ccc(OCCOC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12600168 HKSQLRBKUDTYTG-FQEVSTJZSA-N 453.944 3.514 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(C)n1C(C)C 12797588 YKEXECSQUWVUPQ-UHFFFAOYSA-N 468.417 3.595 0 40 JHAB O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 12908580 NKXSPOTXPHOYBB-UHFFFAOYSA-N 478.599 3.748 0 40 JHAB CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1OC 13030684 OIMZKYCIYOBSDQ-SANMLTNESA-N 493.608 3.733 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)N[C@H]1CCCc2ccccc21 13101623 DZBCFYOPEUNBHE-UGSOOPFHSA-N 459.522 3.935 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(-c3cccs3)n2C2CC2)cc1 13114354 UIRVNZVWKJTJOX-UHFFFAOYSA-N 450.611 3.763 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1 13507104 NBRMWWIGSDDJIG-DEOSSOPVSA-N 495.601 3.908 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688508 ATHPHAFPMVNWGC-UHFFFAOYSA-N 475.998 3.615 0 40 JHAB COc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1 13721852 MLWCRBQUKIDQEW-ZWKOTPCHSA-N 467.410 3.733 0 40 JHAB CCn1c(CCC(N)=O)nnc1S[C@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 14197852 RKNYDLOPWRCSRU-SNVBAGLBSA-N 460.610 3.596 0 40 JHAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N/N=C/c1sc(N2CCCCC2)nc1Cl 17415623 VEEFJPYXRCGELC-YSURURNPSA-N 498.922 3.609 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@@H](C)C[C@@H](C)C2)s1 17784613 QEYAKIBYIDXJDT-BETUJISGSA-N 463.046 3.905 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)ccc2N1S(C)(=O)=O 20009296 HDTQSITZIQHFED-CQSZACIVSA-N 486.981 3.905 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 20019128 IQRNVZHVIQPHNF-MOPGFXCFSA-N 468.575 3.991 0 40 JHAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 20454348 AFZMTKRWVSCZBB-SFHVURJKSA-N 484.549 3.978 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1 20467782 TVMQIVMHJBWFMR-UHFFFAOYSA-N 454.527 3.619 0 40 JHAB CCN1CCN(C(=O)c2nn(-c3ccccc3Cl)c3c2Cc2cc(OC)c(OC)cc2-3)CC1 20714725 AZTUTWAJOZESHV-UHFFFAOYSA-N 466.969 3.892 0 40 JHAB Cn1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1 21557290 FISWKGZRQCPUBQ-UHFFFAOYSA-N 466.969 3.860 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)cc4OC)c(C)c3)nn12 21596057 OPIKKCUTVYGAFF-UHFFFAOYSA-N 482.591 3.868 0 40 JHAB CC[C@H](C(=O)N(C)Cc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 22530253 LQFVNZDVCWMVOU-GOSISDBHSA-N 454.976 3.560 0 40 JHAB Cc1nc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)sc1C 22799135 NMUBIQBVNTYVQU-UHFFFAOYSA-N 489.951 3.627 0 40 JHAB CCn1c(CCC(=O)Nc2ccc(-c3coc(C)n3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 23075750 GTVROYYSLZNJBC-UHFFFAOYSA-N 481.578 3.841 0 40 JHAB CC(C)(C)c1ccccc1OC[C@H](O)CSc1nnc(-c2cccs2)n1CCC(N)=O 23873942 FICFKYJFWWFIBY-HNNXBMFYSA-N 460.625 3.712 0 40 JHAB COC(=O)c1c(C)nc(C(C)C)nc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 24972176 UTBMRWDHDCULHE-QGZVFWFLSA-N 471.579 3.922 0 40 JHAB COC(=O)c1ccc(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1 24982131 QZPVAFAXGGCDRK-UHFFFAOYSA-N 475.954 3.538 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)C2=O)cc1C 25638166 RXAWVDLOFNKQQS-WRONEBCDSA-N 496.567 3.863 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 26108671 VAEXPTNMSCCNCY-UHFFFAOYSA-N 471.362 3.903 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1cccs1)N1CCC(C)CC1 27573753 OOGVXOZMGZSFLJ-PKTZIBPZSA-N 452.624 3.866 0 40 JHAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 30569978 WZBZLXTWHPFJER-QGZVFWFLSA-N 474.633 3.870 0 40 JHAB C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1cnc2c(cnn2-c2ccc(F)cc2)c1=O 32776259 SEISFALSIKWVFA-GOSISDBHSA-N 459.525 3.764 0 40 JHAB C[C@@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1nc(-c2ccccc2)cs1 32954622 KVWMIQKBIAAZEW-MRXNPFEDSA-N 460.515 3.599 0 40 JHAB O=C(N[C@H](CCCCNC(=O)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 34781586 ZVLMWTPNDXNXSZ-LJQANCHMSA-N 464.440 3.827 0 40 JHAB biogenic COc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 34857336 ZRVTZYMEJVUCDV-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 34888777 CIGNIEGZXDZMRS-UHFFFAOYSA-N 450.516 3.624 0 40 JHAB Cc1nc2ccccc2n1CC(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1 35312493 XWKIXIHIVHYNGF-UHFFFAOYSA-N 474.492 3.562 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4ccc(OC)cc4)csc3c2=O)cc1 38487119 FSQARODXFOHVBK-UHFFFAOYSA-N 463.515 3.949 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc(N3CCCC3=O)cc2)S(C)(=O)=O)cc1Cl 38756131 XLDQNMHOWUSJET-UHFFFAOYSA-N 479.986 3.660 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 44901265 MIUQQZLIPPMFEI-MRXNPFEDSA-N 477.424 3.969 0 40 JHAB O=C(CNc1ccc(OC(F)F)c(Cl)c1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 57672085 JQONHVAJMABIAZ-OAHLLOKOSA-N 450.935 3.702 0 40 JHAB COc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 64985827 YEQCQRQHPCPANP-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB CCc1ccccc1NC(=O)CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 67317526 RVVOFSMODUMFKL-UHFFFAOYSA-N 462.472 3.860 0 40 JHAB CCn1cc(C(=O)Nc2ccc(C)c(C)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338227 MQGLRTDHZNMMBZ-UHFFFAOYSA-N 495.649 3.900 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cccc(Br)c3)C3=C2C(=O)OC3)cc1 71326866 URWYUQONLURMNI-LJQANCHMSA-N 488.363 3.687 0 40 JHAB Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1 71772196 BRBOJFRNLHQUKG-UHFFFAOYSA-N 475.355 3.761 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3cc(C)c(Br)cc3C)CC2)cc1 89638936 FWBMFOXYGRIQNA-UHFFFAOYSA-N 497.480 4.000 0 40 JHAB CC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(C)cc1 89947804 BSHMLCGFOWQRNK-VWLOTQADSA-N 465.619 3.722 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 107938007 ZRCZXYNUWDLSIB-AWEZNQCLSA-N 473.986 3.628 0 40 JHAB CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 136547972 ZVSLQXARACAWHL-ARNLJNQMSA-N 484.600 3.789 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222543152 MYBVWXBZRLFJQO-DVECYGJZSA-N 493.604 3.794 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2 222587575 WJXUZTAMOGOHAK-QHCPKHFHSA-N 462.521 3.873 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1 222908255 CSCILTCXWDSPSE-UHFFFAOYSA-N 482.558 3.532 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223193472 JJZASMMZVDDVLI-QHCPKHFHSA-N 487.666 3.792 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224641650 XKTITXVISFAIMX-QHCPKHFHSA-N 487.666 3.649 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 224788275 BAOIIBGIRRTLFO-UHFFFAOYSA-N 499.427 3.508 0 40 JHAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224793893 HQDUHBYOZSEIBW-KRWDZBQOSA-N 483.556 3.772 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225189466 VFVVMTFNVCEQNV-XMMPIXPASA-N 487.666 3.729 0 40 JHAB CCOc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1 225242292 IKHILMKCDXCCTN-JOCHJYFZSA-N 496.585 3.545 0 40 JHAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225695408 RBZCJKSYCRWWRV-NRFANRHFSA-N 487.666 3.560 0 40 JHAB CCCOc1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OCC 254877928 ODAMBYAVYQZVJF-UHFFFAOYSA-N 467.547 3.570 0 40 JHAB CN(C)C(=O)c1cnn2c([C@H]3CCCCN3C(=O)c3ccnc(Cc4ccccc4)c3)ccnc12 257280769 OMIMXIOKKLDURM-HSZRJFAPSA-N 468.561 3.784 0 40 JHAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1ccc(F)cc1 257283496 OYOUYVZTENETNF-QFIPXVFZSA-N 479.556 3.668 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 408544736 JBZNTXRLCDKFRD-UHFFFAOYSA-N 466.559 3.798 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408545157 PXHCSGXIBSGKJS-VQIMIIECSA-N 464.035 3.540 0 40 JHAB COCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1C 408618346 FRIQSPCQUYTCGI-UHFFFAOYSA-N 450.866 3.844 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408673085 WHWNPDJYTZOIJD-ATZDWAIDSA-N 466.921 3.978 0 40 JHAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408828370 LWLWROLFVYORKT-SCOADAFUSA-N 482.867 3.587 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3sccc3Br)c2=O)=N1 409037442 CLAYOJIWTPYZGT-QMJOVRGKSA-N 489.416 3.622 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)/C=C/c3ccccc3)CCO2)C1=O 643557853 YEQJAXVAOPHIQU-VFAHUECZSA-N 462.590 3.951 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@@H]1C[C@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056225970 GTKJMBFCFQPDIB-RBBKRZOGSA-N 452.448 3.521 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C(C)(C)C)cc2c1 927686 IWPRUMZHAMNROV-UHFFFAOYSA-N 450.518 3.620 0 40 JHAB COc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1 950955 NOBPOELJIISSGD-QHCPKHFHSA-N 469.505 3.583 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)cc2c1 1353090 YHAUIHZNBJUNAB-UHFFFAOYSA-N 454.958 3.856 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c(=O)n(-c2ccccc2)n1C 3218105 OYVGUWYMPHBBGX-UHFFFAOYSA-N 480.521 3.677 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(F)c(F)c1F 3248620 XFQISPWZHYJYNT-UHFFFAOYSA-N 458.392 3.808 0 40 JHAB CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)s1 3283307 ZXBBVYHUFKTBJG-UHFFFAOYSA-N 492.026 3.517 0 40 JHAB aggregator O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)NC2CCCCC2)C1)c1ccc(F)cc1 4236201 VPJIINHGMDOKAM-FUHWJXTLSA-N 452.530 3.701 0 40 JHAB biogenic,in-vitro COc1ccc(CNC(=O)CCS(=O)(=O)c2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 8442716 KSKJZKACLSYOJU-UHFFFAOYSA-N 479.480 3.651 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)cc1C 8607924 PVSNFKMAIPDTLV-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccc(F)cc3)cs2)c1 8850010 BVMOSBOFJITIRW-UHFFFAOYSA-N 472.567 3.830 0 40 JHAB COc1cccc(CNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)C(C)C)c1 8876433 MBICJPTVTGATQB-BPYKYCOYSA-N 481.618 3.501 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3nnc(-c4ccccc4)o3)cc2)cc1 8881166 ISOMWCXIEBGYPH-UHFFFAOYSA-N 493.541 3.992 0 40 JHAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc(OC)c1OC 8901468 DGXVIZGFQUKCKK-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 8917020 ZRVBCISDSHADDO-SOKVYYICSA-N 458.514 3.736 0 40 JHAB biogenic CCSc1nnc(NC(=O)CCc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC)s1 9120248 OQKOYZMVFRTXRZ-UHFFFAOYSA-N 496.684 3.622 0 40 JHAB COc1cc(C(=O)NC2=NCCS2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9125686 MAELVMZMWLAGSZ-UHFFFAOYSA-N 453.442 3.564 0 40 JHAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc3c(c1)OCO3)CC2 9167568 VHRIOSSDJFUITL-UHFFFAOYSA-N 489.528 3.682 0 40 JHAB CC(C)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9168573 XXTKJGHXXGVGAF-UHFFFAOYSA-N 456.520 3.677 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)NCC2CCCCC2)c1 9373552 XNJTWWZZKYDDRY-UHFFFAOYSA-N 474.579 3.658 0 40 JHAB CC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2cccc(C)c2)CC1 9491715 VBVQWONCEUMOMW-UHFFFAOYSA-N 474.590 3.507 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3F)n[nH]2)c(=O)n(-c2ccccc2)n1C 9514660 CYYZEWKIEGUJMW-CQSZACIVSA-N 452.515 3.528 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN1C(=O)NC2(CCCC2)C1=O 9575724 LZHLTVSKGJCAGP-UHFFFAOYSA-N 460.328 3.532 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cc1C 9596703 FLPKPFCKBXKMFI-DEOSSOPVSA-N 481.618 3.942 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(OCc2ccccc2)cc1 9612554 UZLHHAKFFPLYKS-DEOSSOPVSA-N 468.513 3.849 0 40 JHAB COc1ccc(CCNC(=O)COC(=O)c2ccccc2OCCOc2ccccc2)cc1OC 9635002 WQCIIHBSJNSFNZ-UHFFFAOYSA-N 479.529 3.677 0 40 JHAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9666441 FYQXLCHCYPFTBJ-UHFFFAOYSA-N 455.580 3.559 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1ccc(Oc2ccccc2)cc1 9674894 ADCAWRFKLSXPGH-YADHBBJMSA-N 459.437 3.550 0 40 JHAB CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9768171 PBOCSTDEVVIJBH-OAQYLSRUSA-N 484.647 3.761 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)Nc1ccc2c(c1)OCO2 9783695 UNFFILDFZLPKIK-UHFFFAOYSA-N 457.943 3.980 0 40 JHAB CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(CC)cc3)c(O)n2)cc1 9969903 BNGLRZGIDQYIFQ-UHFFFAOYSA-N 457.577 3.871 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(NC(=O)CSc3nncn3C)c2)c1 10037444 SSYZWIMLQGEDJK-HXUWFJFHSA-N 481.578 3.540 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 10076468 JIKOYLJQWSGUNZ-UHFFFAOYSA-N 475.368 3.742 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)c3ccc(OC)c(OC)c3OC)n2)cc1 10102134 PVRMJRFSFFBRDB-UHFFFAOYSA-N 455.511 3.914 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1F 10376513 VJBBXJUTZCVCHA-UHFFFAOYSA-N 477.558 3.628 0 40 JHAB CC(C)COc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914003 DFHPCCQXDIZSTI-MRXNPFEDSA-N 470.385 3.906 0 40 JHAB CSc1nn(CC(=O)Nc2cc(F)ccc2C)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415354 MSCQJZTXERBMRT-UHFFFAOYSA-N 482.497 3.719 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1OC 12468449 GFTPQXPEUYGMLZ-UHFFFAOYSA-N 472.527 3.673 0 40 JHAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 12791532 DRYAUXWQUZNADK-UHFFFAOYSA-N 497.661 3.593 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 12903615 AAVDPUMMKDOPGV-AREMUKBSSA-N 493.629 3.623 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12913442 BXULJYHDALRLLR-UHFFFAOYSA-N 490.560 3.825 0 40 JHAB O=C(Nc1cccc(I)c1)c1sccc1S(=O)(=O)N1CCCCC1 12937846 MTAPLDTUEKEAOC-UHFFFAOYSA-N 476.361 3.780 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)sc(C)c1C 13075948 ZSDMFCMAXHQOFK-OAHLLOKOSA-N 462.549 3.526 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1 13096952 YESRKFSOBGCNKW-VWLOTQADSA-N 496.585 3.750 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)cc2c1 13494235 FRYZQPGHOQTRDJ-UHFFFAOYSA-N 458.497 3.806 0 40 JHAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507172 WVFIUBJCDSQMPA-VWLOTQADSA-N 493.560 3.830 0 40 JHAB COc1cccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)c1OC 13567520 NTOUUYJUDFFURQ-OAHLLOKOSA-N 455.511 3.703 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 13949457 WHVLVVHETFXCRO-IAGOWNOFSA-N 459.593 3.987 0 40 JHAB O=C(NCCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14302726 OLEJPXCINDRXFC-INIZCTEOSA-N 485.831 3.862 0 40 JHAB CC[C@H](C)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nn(CN2CCC(C)CC2)c1=S 14356758 GRDMWTDINULCPT-IBGZPJMESA-N 493.699 3.762 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019780 JAUPEKXDTLGGBV-UHFFFAOYSA-N 469.592 3.546 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)cc1 15198141 HYVXGLNIMMBQRV-GOSISDBHSA-N 486.615 3.715 0 40 JHAB Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12 15391719 AOILCXVBCOGLDA-UHFFFAOYSA-N 484.647 3.660 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1 15439216 XVSPGHMFCONMMC-QLKAYGNNSA-N 452.488 3.877 0 40 JHAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)N1CCN(c2ccccn2)CC1 16525637 RLXIGJREEBCELO-UHFFFAOYSA-N 464.572 3.752 0 40 JHAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Cc1ccc(Cl)s1 18938904 NHLQMTDLUJRDKK-UHFFFAOYSA-N 478.039 3.520 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 19560109 RGMAPPXLXVKJJH-XMMPIXPASA-N 494.596 3.851 0 40 JHAB O=C(N[C@@H](c1ccccc1)c1cccs1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 20018900 LKJIOVDGUMLFEI-QFIPXVFZSA-N 465.600 3.815 0 40 JHAB COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCO4)nc12 20890817 YNLYQYSAZNJATL-UHFFFAOYSA-N 475.954 3.666 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 21807548 NIAUAJCPQCUHHX-HXUWFJFHSA-N 469.925 3.570 0 40 JHAB O=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1CN1C(=O)CNC1=O 22226728 MYUDCDAJLHFKEE-UHFFFAOYSA-N 466.497 3.948 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(F)cc2)CC1 22536494 QTPLLDVKAOJJME-AWEZNQCLSA-N 454.951 3.766 0 40 JHAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(C(N)=O)CC3)c2c1 22574369 CVFYMJMRWPWYBG-UHFFFAOYSA-N 473.982 3.821 0 40 JHAB O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)NCc1ccc(F)cc1 23139825 BQMMSJPQBHTUNN-UHFFFAOYSA-N 461.563 3.551 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23464806 FKPRDZVSGBSFRR-QGZVFWFLSA-N 478.014 3.765 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 23742703 RFZVCGFNXOKRLY-ZEQRLZLVSA-N 468.557 3.839 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cs1 23968512 QWIAAHYDBVYGGA-UHFFFAOYSA-N 488.610 3.863 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 24140236 OZVGCSZAJBWUHD-UHFFFAOYSA-N 491.573 3.893 0 40 JHAB CCOC(=O)c1ccccc1Nc1nnc(SCc2cccc(OC)c2)n(-n2cccc2)c1=O 28534810 RHJDDSZSTBPWOQ-UHFFFAOYSA-N 477.546 3.972 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 30856632 LFBNUCCKQKDYSI-UHFFFAOYSA-N 454.596 3.561 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCN(C)CC3)nn1-c1ccc(Cl)cc1)C2 31808923 AVEDZYAUCCIYTK-UHFFFAOYSA-N 452.942 3.502 0 40 JHAB CCc1cc2oc(=O)cc(COC(=O)C3(CC(=O)N4CCOCC4)CCCC3)c2cc1Cl 32736575 IZFSHEPMUPJWIP-UHFFFAOYSA-N 461.942 3.861 0 40 JHAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 32745156 CMYOCZDOCKZXDY-UHFFFAOYSA-N 452.477 3.889 0 40 JHAB COC(=O)C1CCN(C(=O)[C@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 32819044 DTGQYGVEPFMPQC-AWEZNQCLSA-N 471.604 3.685 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1)S(=O)(=O)c1ccccc1F 32945527 XZOKRZOJJJWCCE-UHFFFAOYSA-N 486.521 3.830 0 40 JHAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 33096553 LPXUVVOOWFPBFS-SFHVURJKSA-N 461.353 3.610 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 34746889 MGHCMGYJCUROOG-CVGPFBNFSA-N 462.571 3.627 0 40 JHAB COc1ccccc1CN(Cc1ccco1)C(=O)C1=C(c2ccccc2)S(=O)(=O)CCO1 35673227 ULIXRBQYMLFMAR-UHFFFAOYSA-N 453.516 3.631 0 40 JHAB CC(=O)N[C@H]1C(=O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 36455216 AYYVTZOWKSEYAH-BIYDSLDMSA-N 489.568 3.804 0 40 JHAB in-vitro CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2 40390582 STIYZUBMORIOHP-STQMWFEESA-N 464.353 3.910 0 40 JHAB CN1CCN(c2ccccc2NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1 48288740 VLTQPDVBGCLILA-UHFFFAOYSA-N 474.527 3.948 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1C 58160378 JVCXSNUUJXWTLH-INIZCTEOSA-N 470.422 3.944 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)nc2)c(OC)c1 62001854 VLJZAEXJTYCJCM-CNLJBLCWSA-N 472.545 3.536 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3C)Oc3ccc(C)cc32)cc1 64985866 IRSUOIQDZCYEKT-DEOSSOPVSA-N 450.560 3.885 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)CC1 67689914 SOMZLYLKKISLFL-UHFFFAOYSA-N 489.594 3.539 0 40 JHAB Cc1cc(C)cc(C2(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)CC2)c1 71808680 UTVQQQXELLJEBE-UHFFFAOYSA-N 483.453 3.692 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2)cc1 169036365 PYGYOWGTBDTLBG-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB COC[C@@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 218233600 LDXFJHFURRMROB-LNLFQRSKSA-N 454.411 3.616 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223061106 KAYDABCGUBEFNI-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2cccc(Cl)c2)cc1 223838804 HMJIRJAANOYQGH-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)ccc1Cl 225448003 BAAQAIQITFXFQN-UHFFFAOYSA-N 456.307 3.651 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225548597 AETQQHUHNJNXOP-LJQANCHMSA-N 472.998 3.551 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3ccccc3)C2)CC1 257293331 QPAZHVDSZCYWOK-AREMUKBSSA-N 470.013 3.806 0 40 JHAB Cc1ccc(OC[C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 260802894 PEMVDJROUUPBRG-MOPGFXCFSA-N 465.015 3.941 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCSC3CCCC3)Oc3cc(C)ccc32)cc1 260838923 FJDSSRXANRBHMJ-HSZRJFAPSA-N 490.647 3.752 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(Br)ccc1O 408544369 SQBNGSDJAPPOQJ-UHFFFAOYSA-N 455.284 3.959 0 40 JHAB COC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)sc2c1CCN(C)C2 408607532 MSZBNTKWJJUHGH-UHFFFAOYSA-N 485.587 3.576 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 408659712 MSIPOLSEYDHCFN-HNNXBMFYSA-N 475.339 3.691 0 40 JHAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCn3ccnc3)c2)C1 585270926 DRLBJWJNRTVDRU-RUZDIDTESA-N 471.985 3.648 0 40 JHAB O=c1nc(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1C[C@H]1COCCN21 585673003 YTBAZHDBYYWZBE-ZDUSSCGKSA-N 496.392 3.525 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc3nc(O)[nH]c3c2)CC1 613897521 AHRMKEHFKOMTSO-ZDUSSCGKSA-N 486.454 3.856 0 40 JHAB COc1cc(CNC(=O)CN2CCCCCCCN(C(C)=O)c3ccccc3C2)cc2c1OCO2 643575081 AIOFPFZPPCOOIQ-UHFFFAOYSA-N 481.593 3.859 0 40 JHAB Cc1ccccc1CC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643578885 KJLYOBMSPKNRFB-UHFFFAOYSA-N 464.606 3.844 0 40 JHAB CN1CCOCCCCC2(CCN(C(=O)c3ccc4nn[nH]c4c3)CC2)COc2ccccc2C1=O 643579844 MKTFGYRUDMBUPI-UHFFFAOYSA-N 491.592 3.532 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2ccc(O)c(C(C)=O)c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089541 MCJLUXMSRMAOHZ-GOSISDBHSA-N 497.500 3.749 0 40 JHAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1C(=O)c2ccccc2C1=O 710202 IIVMLNGJSRAZEX-UHFFFAOYSA-N 464.499 3.835 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 874632 SMNSNKHVHYBZJR-UHFFFAOYSA-N 468.598 3.897 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1 922213 FVLMOMJRKQABIY-UHFFFAOYSA-N 476.580 3.507 0 40 JHAB O=C(Nc1nnc(CCOCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1 3209252 MMPFGMPZBLVZLG-UHFFFAOYSA-N 480.575 3.696 0 40 JHAB O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCc1ccc2c(c1)OCO2 3453842 VJDHUHDGKLCKEV-UHFFFAOYSA-N 461.499 3.803 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)Cc3cccc4ccccc34)cc2)no1 4529323 BQKCSSFADGRZLX-QGZVFWFLSA-N 492.557 3.623 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C(=O)C(F)(F)F)CC2 5648011 HRGYENSCJVMEMY-HNNXBMFYSA-N 467.440 3.756 0 40 JHAB in-vitro CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1OC 6078370 FATHTZOINFASDL-UHFFFAOYSA-N 482.606 3.806 0 40 JHAB Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 6088862 ADCAQECOUAFURN-KPKJPENVSA-N 456.549 3.619 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(Cl)s2)c2cccnc2)cc1 8717995 VFTZQXTVHIRDFV-MRXNPFEDSA-N 456.998 3.598 0 40 JHAB Cc1ccc2oc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cc(=O)c2c1 8725697 JKNNZBLQOUINIC-UHFFFAOYSA-N 492.509 3.926 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OC(C)C 8815745 TVRQKLXAIZZTDZ-VCHYOVAHSA-N 457.914 3.976 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[C@H]2CCS(=O)(=O)C2)cc1 8915765 NXZYWZSTJMWQNK-FQEVSTJZSA-N 453.560 3.802 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1C 8995089 YYQUVGMPRHGZQS-HHHXNRCGSA-N 488.588 3.954 0 40 JHAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9110162 BYZQSXGBYKLGRM-INIZCTEOSA-N 463.969 3.949 0 40 JHAB CCn1c(COC(=O)c2c3c(nc4ccccc24)CCC3)nc2cc(S(=O)(=O)N(C)C)ccc21 9244997 KSUIEOHSYREKKW-UHFFFAOYSA-N 478.574 3.700 0 40 JHAB COc1cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S@@](=O)C3)cc(OC)c1OC 9413988 OLUAUYNYEZDQJC-JGCGQSQUSA-N 455.536 3.530 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)COC 9440400 BGWZWMSSLFGKNB-CYBMUJFWSA-N 457.552 3.701 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1 9468269 HSAYIWXNHBVDOC-XLIONFOSSA-N 492.041 3.596 0 40 JHAB Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4c3ccc(Br)cc3)n(C)c2=O)c1 9519008 BJSPNMQJVOCTCD-UHFFFAOYSA-N 480.366 3.558 0 40 JHAB Cc1cc(C(=O)CN(C)Cc2ccc3c(c2)OCO3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9533610 BTFQTPZFQGBLMF-UHFFFAOYSA-N 486.572 3.935 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 9553646 CTUWEAOHTXLTIA-UHFFFAOYSA-N 478.739 3.658 0 40 JHAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C[C@H]2CCCO2)cc1 9580943 DTOUORIVBWQMME-DNVCBOLYSA-N 482.562 3.981 0 40 JHAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNC[C@@H]3CCCO3)cc12 9601955 WIOXTSFLNUUGEO-GGAORHGYSA-N 466.578 3.932 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1 9616712 LEEXIPQNWHVMLS-UHFFFAOYSA-N 481.574 3.609 0 40 JHAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cc1ccccc1 9882852 YMTSSYNHQMOLBS-UHFFFAOYSA-N 481.593 3.752 0 40 JHAB CCOc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 10273788 SBHWCABZIWIOHE-VWLOTQADSA-N 496.972 3.900 0 40 JHAB CN(C)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 11325443 OYRWDGQMRWMDHB-UHFFFAOYSA-N 467.547 3.967 0 40 JHAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)Nc1ccc(Br)cc1 11758474 KCSJPDOAUXUMIP-UHFFFAOYSA-N 473.331 3.902 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(NC(C)=O)s2)sc2c1CCCC2 12139839 MHWBBXPJPVXXLG-VIFPVBQESA-N 454.599 3.733 0 40 JHAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CC(C)(C)OC3 12437134 NLYKCKFGBMFCTE-UHFFFAOYSA-N 460.577 3.962 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1 12538403 IXUIMRUWMIHDGU-UHFFFAOYSA-N 468.579 3.925 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(Cc1cccnc1)C(=O)C(=O)Nc1ccc(F)cc1 12641598 DJIASGBFBLRZRQ-JOCHJYFZSA-N 480.515 3.983 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)c(C)c1 12798636 JSWYDGGNHDKGGH-RUZDIDTESA-N 486.634 3.989 0 40 JHAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCCn3nc4ccccn4c3=O)[C@H]2c2cccs2)cc1 12918891 SPJUDBRWXIVXAB-XXBNENTESA-N 476.558 3.594 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(OC)c(OC)c3)nc12 13071963 UCRXHEDPSBKYTO-UHFFFAOYSA-N 453.568 3.697 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1 13117571 YWXJOVLNGCRWAH-UHFFFAOYSA-N 459.531 3.972 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1 13117812 UNHJZWKWFUHYEX-UHFFFAOYSA-N 470.620 3.674 0 40 JHAB CC(=O)c1ccc(OCCCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 13127247 ATLAQKKRQAAHRH-UHFFFAOYSA-N 452.507 3.654 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 13495535 PZIWFWKKHQCSNG-URXFXBBRSA-N 492.580 3.687 0 40 JHAB CC(C)c1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 13501980 KNXFJYKEVKXFLS-UHFFFAOYSA-N 454.552 3.928 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1 13506880 XMPBGUJLNXLDLB-DEOSSOPVSA-N 463.534 3.740 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 13816086 BEQOXGCSKKKBTA-UNKHORCTSA-N 486.355 3.742 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(Cc4nc5sc6c(c5c(=O)[nH]4)CCCC6)CC3)[nH]n2)cc1 14382022 CJNAHTONUSNYCU-UHFFFAOYSA-N 488.617 3.520 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2F)ccc1OC 15008148 ALDSRBKWQYYRJV-UHFFFAOYSA-N 459.337 3.880 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 15022989 XIVAOQPFGMJWDB-CQSZACIVSA-N 475.920 3.692 0 40 JHAB CC(C)Cn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2ccccc2c1=O 18472925 UVABFVHUATUCEO-UHFFFAOYSA-N 454.571 3.633 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)c1 19821343 UOTDBUDKLRFIGL-UHFFFAOYSA-N 486.459 3.721 0 40 JHAB O=C1C[C@@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 19877417 NGUAKAUQRJXXQB-XMMPIXPASA-N 484.552 3.695 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 20239579 YQZHGEOBNNJOQY-UHFFFAOYSA-N 463.603 3.611 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 20462539 FJHSCGJJSIEGJQ-UHFFFAOYSA-N 494.919 3.801 0 40 JHAB O=C(CCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)NC[C@@H]1CCCN2CCCC[C@H]12 20762436 AKDVPGIPGISLHK-SIKLNZKXSA-N 470.589 3.834 0 40 JHAB biogenic COCCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697589 QLZHQGQQFTVIJL-AREMUKBSSA-N 481.568 3.568 0 40 JHAB C[C@H](C(=O)N(C)c1ccccc1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 22785702 WKCKAXZSRLWRAG-QGZVFWFLSA-N 493.658 3.882 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)C2=O)cc1C 25637874 QNQFWBAPLGKGTF-GDJIYFAZSA-N 485.540 3.705 0 40 JHAB O=C(COc1ccc(-n2cnnn2)cc1)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 27912971 MXJAMTRUKSRLIK-UHFFFAOYSA-N 457.421 3.796 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1 28930060 VYZWXDCVJRHQLJ-UHFFFAOYSA-N 455.002 3.648 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)nc1 29292982 SJMDHGQLWVHQEP-UHFFFAOYSA-N 472.904 3.977 0 40 JHAB COc1ccc(C(=O)NC[C@H]2CCC[C@H](CNC(=O)c3ccc(OC)c(OC)c3)C2)cc1OC 30836523 RDNKTJYUZFJSCL-ROUUACIJSA-N 470.566 3.687 0 40 JHAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1 32127262 YNLDVAWGPFWIBI-UHFFFAOYSA-N 460.372 3.771 0 40 JHAB CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(C)cc1F 32579596 AHMBSQLJMIGOGH-UHFFFAOYSA-N 457.531 3.666 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Br)cc1 32604054 DXFQJJLBXNHGFZ-UHFFFAOYSA-N 460.357 3.557 0 40 JHAB COc1ccc2c(COC(=O)[C@H]3CCCN3S(=O)(=O)c3c(C)cc(C)cc3C)cc(=O)oc2c1 32901727 MWDMZDCYKQHVKI-OAQYLSRUSA-N 485.558 3.623 0 40 JHAB COc1ccccc1CCNC(=O)c1cc(-c2ccc(C)c(C)c2)n([C@H]2CCS(=O)(=O)C2)n1 33325718 YNAULSOKLSZMTH-NRFANRHFSA-N 467.591 3.508 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)c1)N1CCCC1 34864989 REXJFRLJJNYUPM-UHFFFAOYSA-N 461.971 3.613 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1 35392782 OMLXEERFPRIFOX-UHFFFAOYSA-N 478.574 3.629 0 40 JHAB COc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1 36548357 BIUZXRRWYROHHD-IZZNHLLZSA-N 468.557 3.557 0 40 JHAB biogenic O=C(Cn1nc2c3cc(-c4ccc(F)cc4)nn3ccn2c1=O)Nc1ccccc1C(F)(F)F 38487185 OKBGETZJYRSBIH-UHFFFAOYSA-N 470.386 3.607 0 40 JHAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)cc1 38487283 BBZKQNVZXJXSPC-UHFFFAOYSA-N 484.512 3.830 0 40 JHAB CCc1nn2c(ncc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(F)cc1 40396836 GMEBUXGLOJNTIY-UHFFFAOYSA-N 457.465 3.562 0 40 JHAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc(OC)c1OC 40717918 GXQQECWGWCAUBP-UHFFFAOYSA-N 455.555 3.659 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)NCc2ccc(C)cc2)n1 41156329 AALLEWUCWSEWPN-MRXNPFEDSA-N 453.033 3.718 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)N4CCC[C@@H]4[C@@H]3C2=O)cc1 43732506 MSJUEEZMEODLOC-IVAOSVALSA-N 453.336 3.977 0 40 JHAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2cccc(OC)c2OC)CC(=O)N3)c(OC)c1 49543319 UFCIPCDXZONSQE-OAHLLOKOSA-N 452.463 3.684 0 40 JHAB biogenic O=c1ccc(-c2ccc3c(c2)OCCCO3)nn1Cc1nc(-c2cccc(Br)c2)no1 62620844 QBSMANAYPNEWJJ-UHFFFAOYSA-N 481.306 3.932 0 40 JHAB CSc1cccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)c1 67225746 XVBIREPUUWNLKX-UHFFFAOYSA-N 451.577 3.850 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)cc1 102621686 PGATYHPIMXMJLH-SJLPKXTDSA-N 483.977 3.562 0 40 JHAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 108947349 DPOMBGBEHZYPDR-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222943363 QLCMWXPKKHNTFM-MRVPVSSYSA-N 455.414 3.750 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223038351 URTNBQVXGRSERT-HXUWFJFHSA-N 470.620 3.818 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223628778 FBYXGAHNPSMFHC-JOCHJYFZSA-N 458.967 3.842 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 223702474 PNRPATXOENMORK-SFTDATJTSA-N 451.504 3.575 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223717487 LQEVATOIKHHRKK-GOSISDBHSA-N 494.057 3.783 0 40 JHAB CCC1(CC)C[C@@H](NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c2ccccc2O1 223773403 KBCIDSVMLYOGBU-CQSZACIVSA-N 452.602 3.884 0 40 JHAB C[C@H](CNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccccc1 223987500 BFSRTMLEARVUKA-LJQANCHMSA-N 466.559 3.573 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224079522 DDIPDKNZXUXRJL-LJQANCHMSA-N 491.629 3.704 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224756177 OZAYVLDIWGSKTQ-NRFANRHFSA-N 495.645 3.858 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 224897588 VMZQWMWZQMXIBA-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB Cc1ccc(NC(=O)c2cccc(I)c2)cc1S(=O)(=O)N1CCCC1 224966119 NTMVAKUUWLHIQI-UHFFFAOYSA-N 470.332 3.636 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCOCC1 224999854 WGLXPJNFTUGLBF-UHFFFAOYSA-N 490.632 3.509 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C 225041609 UOABNRUDYZBOQI-UHFFFAOYSA-N 459.593 3.581 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225085271 NTQAHQDGAIEBLO-FCHUYYIVSA-N 487.666 3.728 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 225103754 DFRVJCJDAPSDIL-SFHVURJKSA-N 461.609 3.883 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](c3cncc(-c4nccn4C)n3)C2)cn1 257256588 KMCVLGLCIRJPQB-OAQYLSRUSA-N 468.561 3.891 0 40 JHAB Cc1nc2c(c(Nc3ccccn3)n1)CCN(C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C)C2 257276403 NTOQIKUXOYMRNU-IBGZPJMESA-N 452.559 3.598 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260733850 KXBRTBPOOBIRTD-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C 260785161 LMYDAKSZIAHYHT-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 408526446 BKIGNRAMIBAOQU-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 408555185 FEVQWLPFESJAAB-HSZRJFAPSA-N 493.629 3.598 0 40 JHAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)no1 408645103 JUGZYOBJZYZHDB-UHFFFAOYSA-N 451.479 4.293 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1 408647762 XKLNUACPLJGWID-STZQEDGTSA-N 458.514 3.718 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c(OC)c1 408654417 BNUSUSDBORQTGB-INIZCTEOSA-N 488.496 3.857 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)CC1 409127423 JKTRLHNWISSXCX-UHFFFAOYSA-N 470.422 3.725 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2CC)cc1 409170348 VNBZKRXMUCIBAD-GOSISDBHSA-N 481.622 3.983 0 40 JHAB O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCCCCC1 409176688 VASFEQIMGCBPMT-UHFFFAOYSA-N 498.386 3.889 0 40 JHAB CCc1ccccc1NC(=O)CSC(Nc1ccc(C)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409370261 NSLCZHSNNWRLNF-UHFFFAOYSA-N 466.563 3.603 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2 409410837 QYRPPJZXSBYROI-UHFFFAOYSA-N 491.418 3.538 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCC1)CC2=O 958317822 PTFJDRDFXRWUCV-VXKWHMMOSA-N 453.627 3.713 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)Nc1ccccc1F)CC2 1549175150 YLFNZEXOMRRKTK-JOCHJYFZSA-N 466.557 3.928 0 40 JHAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCOCC3)n2-c2cccc(Cl)c2)n1 907146 AEZNTWUYZMRVBV-UHFFFAOYSA-N 491.042 3.571 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 914628 NQAKWUGKUMAHJS-OAQYLSRUSA-N 468.575 3.717 0 40 JHAB Cc1cc(I)ccc1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 940141 DSNSJISNJLEAGZ-QGZVFWFLSA-N 462.287 3.859 0 40 JHAB CC(=O)OC(OC(C)=O)c1cccc(-c2nnc(-c3cccc(C(OC(C)=O)OC(C)=O)c3)o2)c1 976655 DCILQCWMCBVAON-UHFFFAOYSA-N 482.445 3.653 0 40 JHAB biogenic O=C(/C=C/c1ccc(Cl)cc1)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2 2369450 UUMXWHKNANKBLW-OJXHRBAXSA-N 479.023 3.849 0 40 JHAB COc1ccc(Cn2c(SCC(=O)NCc3ccccc3)nc3ccsc3c2=O)cc1 2908657 YJDGJDJJGOXDQN-UHFFFAOYSA-N 451.573 3.923 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2NC(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 3266815 LZKIWELZYFLGPF-QGZVFWFLSA-N 488.500 3.514 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 3288796 UCVXEPMXZSJGQP-UHFFFAOYSA-N 481.574 3.609 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1OC 3369988 BSPFOOIGELXAQT-HNNXBMFYSA-N 452.463 3.583 0 40 JHAB Cc1cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(C)n1CCc1ccc(F)cc1 3418466 HWILIKCSVJMCAE-UHFFFAOYSA-N 461.493 3.623 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1 3452603 GIRLSPYMWNDMND-UHFFFAOYSA-N 467.353 3.862 0 40 JHAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c12 8877184 RCHIKMXYFFYNTC-QUCCMNQESA-N 462.546 3.630 0 40 JHAB biogenic Cc1cc2oc(C(=O)N(Cc3ccc(F)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2cc1Cl 8915288 GFKPGPKGKKFFLE-INIZCTEOSA-N 463.914 3.723 0 40 JHAB C[C@@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1ccc(Br)cc1 8941180 ILQHVDZNAHVGQX-LLVKDONJSA-N 466.336 3.592 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1 9009292 VVTXECFDYGXGOR-UHFFFAOYSA-N 464.503 3.780 0 40 JHAB aggregator O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 9104630 GZNGXLFCEIAKMP-CQSZACIVSA-N 465.487 3.911 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C2)cc1 9203914 FEVXEEHIIMEGQW-UHFFFAOYSA-N 450.516 3.723 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)c3cccs3)n2-c2ccccc2)cc1 9208900 SBOHJAKHGSFOFT-UHFFFAOYSA-N 480.571 3.965 0 40 JHAB CCCCn1c(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2cc(S(N)(=O)=O)ccc21 9219710 LQMCWAXEFSMCAK-FQEVSTJZSA-N 470.595 3.592 0 40 JHAB COC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(Cl)cc3)c2C(N)=O)C1 9325350 UEVJLPRVBCCKMM-UHFFFAOYSA-N 453.973 3.746 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)c(OC)c1 9404314 UZQDOQNSJJXXQS-UHFFFAOYSA-N 473.576 3.864 0 40 JHAB COc1ccc(CCn2c(SCc3ccccc3F)nc3nccnc3c2=O)cc1OC 9405287 CWSAJCUYBDBUNA-UHFFFAOYSA-N 452.511 3.878 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)C1=O 9440870 AXDQBDHDTNXXKI-XMMPIXPASA-N 489.582 3.949 0 40 JHAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 9460147 TWWKRBOGADNOPL-RPLLCQBOSA-N 479.577 3.605 0 40 JHAB C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9493963 VKJTUCPUFWQASY-CQSZACIVSA-N 465.959 3.682 0 40 JHAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9516893 CCIKTYJNFGFWHU-QLXKLKPCSA-N 492.601 3.868 0 40 JHAB COc1cc(OC)cc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)c(C)c4)n3)c2C)c1 9638725 MGXSNKBVIVLOFZ-UHFFFAOYSA-N 450.524 3.981 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(F)cc1F 9665937 KWMKOHKYVIEHFH-UHFFFAOYSA-N 472.469 3.512 0 40 JHAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9669408 BPOQZRXSKSJGCA-UHFFFAOYSA-N 477.995 3.666 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc2ccccc12 9761888 XXVYAFHTCJYOSN-UHFFFAOYSA-N 461.449 3.719 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)NCCc2cccs2)c1 10216766 QRSPTEOAVRPVMR-UHFFFAOYSA-N 458.561 3.683 0 40 JHAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 10219222 RTQACSGSMUUOTP-RDTXWAMCSA-N 456.593 3.662 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1 12521313 MAGAMGVMZKDZBN-UHFFFAOYSA-N 485.631 3.944 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N1c2ccccc2C[C@H]1C 12537051 RCNPLXMFZDSAJK-IAGOWNOFSA-N 481.574 3.691 0 40 JHAB CCc1cccc(-n2c(SCCS(=O)(=O)c3ccc(Cl)cc3)nnc2N2CCOCC2)c1 12643706 GNOJVKWPUQDZPM-UHFFFAOYSA-N 493.054 3.886 0 40 JHAB CCOc1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 12752952 RBBOEPMPYWDUAC-INIZCTEOSA-N 454.552 3.628 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc(C)nc2c1cnn2-c1ccccc1 12987100 VLGLKZFRHBWAPU-UHFFFAOYSA-N 462.535 3.822 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)CC1 13008632 JECWVBFNMVOVDE-RUZDIDTESA-N 490.604 3.722 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1 13085923 XEWPPKDAFPLZFY-UHFFFAOYSA-N 483.576 3.837 0 40 JHAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)C2=O)cc1 13121484 YFSVASQHLQRJKL-KDYSTLNUSA-N 477.561 3.712 0 40 JHAB Cc1cccc2cc(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 13494275 OVHHJYAAMXIAMH-UHFFFAOYSA-N 454.534 3.861 0 40 JHAB CC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13500261 MAEUAMFTGRQELA-JOCHJYFZSA-N 478.553 3.991 0 40 JHAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 13506276 BDCKHXVSCVABCH-QHCPKHFHSA-N 471.623 3.915 0 40 JHAB O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)[nH]c(=O)n2CCc1ccccc1 13565286 WTCDMUBBASNGFV-UHFFFAOYSA-N 456.546 3.657 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1C 13858180 QTGRRXPRNDPQHN-UHFFFAOYSA-N 470.975 3.714 0 40 JHAB CN(Cc1cccc(F)c1)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 14226858 PTLBCTGXDAYYTC-HXUWFJFHSA-N 468.554 3.520 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4c(F)cccc43)cc2)C[C@@H](C)O1 14240571 BOUGTJLXGJYSAL-MDOVXXIYSA-N 464.584 3.591 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1C 14762821 NIKDTMIOVJOTDI-LPHOPBHVSA-N 452.507 3.659 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3Cl)CC2)cc1 15925210 OSHJTNVMYJFJFK-UHFFFAOYSA-N 457.777 3.558 0 40 JHAB COc1cccc(CNC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)NCc3cccc(OC)c3)C2)c1 16228000 KHUMHBAFFJHJOL-WOJBJXKFSA-N 468.598 3.809 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 16692945 UYSRNRKQHFMMRZ-FCKOQQNDSA-N 492.597 3.596 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCC[C@@H](C)C3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992811 MUPKSMRLCLNUQX-APWZRJJASA-N 482.606 3.647 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CN3CCN(c4cccc(C)c4)CC3)C2=O)cc1OC 19911661 XTUZXWFXXPATGF-PXLXIMEGSA-N 453.564 3.828 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(SC)c2)cc1OC 20005557 ZUFOBNNEXRBQAY-NRFANRHFSA-N 486.615 3.954 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c(Cl)c1 20456198 WPBDPNDLKFURRM-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 22427773 RXCTVNDBHRLDEP-GOSISDBHSA-N 454.548 3.777 0 40 JHAB Cc1cc(O)c([C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 22698326 RNDNRXMZKAKOFQ-SANMLTNESA-N 474.536 3.949 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1C(=O)N1CCOCC1 23119338 XDILDTCSOVPUEC-HXUWFJFHSA-N 476.554 3.916 0 40 JHAB CC(=O)N[C@H](CC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 23819502 FFKLPZWJMNZQBG-GOSISDBHSA-N 454.880 3.670 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@H](c3ccccc3OC)N3CCCC3)cc2)c1C 24823766 WCHDMFGFWKEUKZ-XMMPIXPASA-N 476.577 3.933 0 40 JHAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cn2nc(-c3cccs3)[nH]c2=S)CC1 25426826 RMJYVOQLXBZHEN-UHFFFAOYSA-N 471.633 3.786 0 40 JHAB CCOC(=O)c1cc(Cl)c(OS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c(Cl)c1 27945872 WOZSLQNQSIJUMT-UHFFFAOYSA-N 461.323 3.502 0 40 JHAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N(Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1 28231718 VQECUEJPJJWAAZ-FOIQADDNSA-N 457.926 3.992 0 40 JHAB O=C(Nc1nc2ccc(Cl)cc2s1)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2 28293476 YJAXZNNHNXIURS-LBPRGKRZSA-N 450.973 3.637 0 40 JHAB CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1 32126747 XMLHDLGEFNUDPI-UHFFFAOYSA-N 475.530 3.983 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1C 32640299 IDPDSQBANROMQX-RTBURBONSA-N 464.012 3.670 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C2=O)o1 33653513 GWGQLOULOAVWCU-NDENLUEZSA-N 450.422 3.877 0 40 JHAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)NCCc1ccccc1 35590662 UXTXYEFYWQUXKX-UHFFFAOYSA-N 477.565 3.618 0 40 JHAB CCCNC(=O)CN(CCC)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 40156046 DIOJNRGHNVJPIH-UHFFFAOYSA-N 496.427 3.628 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1OC 40267951 USXLREMUOPJWKE-DHIUTWEWSA-N 456.502 3.551 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(Cl)c1Cl)CC(=O)N2 40400094 QKISXIWQTNWBET-SNVBAGLBSA-N 474.304 3.893 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2Cc1ccc(F)cc1 57015992 VQJYHFVUDSJDQH-UHFFFAOYSA-N 483.547 3.813 0 40 JHAB Cc1cccc(N(C)C(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)c1 57427928 XQNOWIZTAYJIAP-UHFFFAOYSA-N 453.951 3.898 0 40 JHAB CCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(Cc2ccccc2)C1 58215786 LICQDIJPIGBMMT-SANMLTNESA-N 450.627 3.838 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3c(C)cccc3-c3nc(=O)c(-c4ccccc4)nn3[C@H]21 72312831 RWQRVMHUXHHWKV-RUZDIDTESA-N 452.470 3.819 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 107761290 DYEBQNXPXACYKP-MRXNPFEDSA-N 453.568 3.662 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 138959749 VHGMDBOZUSBXDN-FQEVSTJZSA-N 466.534 3.877 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222481694 YFDDSUUHGMEPEK-DVECYGJZSA-N 493.604 3.794 0 40 JHAB CSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)s1 222753848 LIVRPXJRUFVNMR-UHFFFAOYSA-N 452.558 3.618 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222893913 KKGIWPNNAHIPDL-QGZVFWFLSA-N 467.541 3.534 0 40 JHAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 223086035 ZQUQYLOWMJYTET-UHFFFAOYSA-N 479.624 3.570 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NC(C)C 223192341 HBOVZUZKMMCVFC-UHFFFAOYSA-N 487.622 3.579 0 40 JHAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223244566 WMHWEKXBPCTTGL-FGZHOGPDSA-N 494.573 3.662 0 40 JHAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c1 223293019 ICMVLGZNGOSSKI-VXKWHMMOSA-N 450.564 3.662 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(F)cc1 223776089 JNYKSDQHAAJYSP-RUZDIDTESA-N 464.537 3.989 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2C)cc1 223853183 INIQALBHGLBYAY-GOSISDBHSA-N 486.615 3.999 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 224531876 NPMHRQKWVYDRRF-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225027818 SMESATONRAAERK-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)ccc21 225033005 IKNLJQLMUMBBIW-UHFFFAOYSA-N 467.572 3.819 0 40 JHAB CN(c1ccccc1C(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccccc1 225034225 RZYPGLJDPPLURS-UHFFFAOYSA-N 453.545 3.677 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)s2)cc1 225381050 WNNKQSGAXZJDGJ-UHFFFAOYSA-N 482.534 3.677 0 40 JHAB CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1OCC 225715344 CWXDHVOJTPCAPJ-UHFFFAOYSA-N 450.582 3.920 0 40 JHAB C[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012775 LRBIZSYGTCNCDC-HNNXBMFYSA-N 495.634 3.869 0 40 JHAB Cc1cccc(C[C@]2(C)C[C@H]3[C@H](CCCN3C(=O)CCNS(C)(=O)=O)N2c2ccc(F)cc2)c1 257238406 HKVRZEQUBZWVON-KYPHJKQUSA-N 487.641 3.645 0 40 JHAB COc1cc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)ccc1OCc1ccccn1 257280759 OMGBJOSDDPTASZ-HXUWFJFHSA-N 472.545 3.648 0 40 JHAB COc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 257323061 WIOZGZSCZNJCDS-AREMUKBSSA-N 486.634 3.948 0 40 JHAB Cc1ccc(CN(c2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)cc1 260892937 FMLZAECKXDIJRD-QFIPXVFZSA-N 466.559 3.531 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 260922490 GUWHAOZKTBQZEV-MRXNPFEDSA-N 476.982 3.852 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1Br 408615863 TZORTHIEIVCKQB-UHFFFAOYSA-N 476.352 3.584 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 408657281 OVTUDQINHLCVMI-GHTZIAJQSA-N 466.534 3.735 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)c1 408664875 PPOAXDCFCJFRGN-MRXNPFEDSA-N 488.496 3.857 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC 408700051 AGLQWWWNPNVXCU-UHFFFAOYSA-N 473.595 3.604 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)cc2)cc1Cl 409028953 VLUOAEWOZGSGCF-UHFFFAOYSA-N 487.965 3.590 0 40 JHAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1 504030564 KKHUPJKBPNZBFP-SFHVURJKSA-N 499.980 3.608 0 40 JHAB O=C1CCCN1CC(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 643553205 BYLHFZABNMIIAU-UHFFFAOYSA-N 499.453 3.718 0 40 JHAB COc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 927526 AMXIKLZQTVRGGP-UHFFFAOYSA-N 462.529 3.980 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)c2ccc(C)cc2)cc1OC 969713 SSXGTUGCBJLGQX-UEXGIBASSA-N 458.580 3.512 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1376183 DQDPKJWHQATXJJ-SANMLTNESA-N 498.518 3.645 0 40 JHAB Cc1c(OCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCC3 2118247 SMNFJMNXGFYXOQ-UHFFFAOYSA-N 461.514 3.614 0 40 JHAB biogenic CCOC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2272074 UPOSGPRAEIVRNC-UHFFFAOYSA-N 484.603 3.910 0 40 JHAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC(C)C)c(OC)c1 2487054 PERYAMDPZHSXLR-NRFANRHFSA-N 462.568 3.570 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1Br 2760252 PWHJWXGCJJKZBG-IBGZPJMESA-N 461.312 3.795 0 40 JHAB O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1 3243971 MCSJSVHDTYHDFR-QHCPKHFHSA-N 482.533 3.686 0 40 JHAB COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1 3840387 HHUJMJZGSHTBQE-SGTLLEGYSA-N 477.945 3.939 0 40 JHAB biogenic,in-vitro Cc1c(Cl)ccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 8601731 YTNGYXFCDIXCTA-UHFFFAOYSA-N 482.002 3.910 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 8893840 XIHVLPZTLGNUGH-UHFFFAOYSA-N 450.560 3.714 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)ccc1C 9127897 VLYMTGQYTZVZHE-UHFFFAOYSA-N 451.633 3.829 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 9190911 YYFWLZWLLQAGSH-HOTGVXAUSA-N 463.987 3.717 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 9208860 QFTIKFWOPHVBJW-UHFFFAOYSA-N 488.592 3.968 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(OC)c1 9391714 XYJKRFIJEDLBOU-UHFFFAOYSA-N 466.559 3.727 0 40 JHAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(F)cc1Cl)N2c1ccc2c(c1)OCCO2 9411049 ASHMJWHHXJSNIJ-DLBZAZTESA-N 468.959 3.525 0 40 JHAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(OC)c(OC)c2)C1=S 9428691 ABHQMYZXOPYVCX-GOSISDBHSA-N 475.998 3.746 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1 9468819 ODPGXVBYKDMSFU-UHFFFAOYSA-N 479.606 3.537 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1Cc1ccc(F)cc1 9476838 NBHYZELAXUETKC-HHHXNRCGSA-N 491.519 3.713 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1 9616239 YBDVHUNQEBKYAA-UHFFFAOYSA-N 464.031 3.950 0 40 JHAB C[C@@H](OC(=O)/C=C/c1ccco1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9662618 LRZUBSFZOGQJIN-JOZWUWCOSA-N 466.943 3.691 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21 9708271 GNBWPSQFCAQKSK-OAQYLSRUSA-N 453.995 3.980 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 9726584 DOEGNQGCEPBZPR-HSZRJFAPSA-N 499.633 3.716 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccccc3)n2C)c1 9779845 LKPSLHDQQRMIIK-UHFFFAOYSA-N 494.042 3.897 0 40 JHAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(OC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)cc1)OC2=O 9781821 BVAAWLQMZIAJPK-XPGKHFPBSA-N 469.534 3.774 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)c(=O)n(-c2ccccc2)n1C 9866238 XQJDUAUGKZAUPL-UHFFFAOYSA-N 470.485 3.718 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c1 9963022 PVHHOVFDNASRGI-UHFFFAOYSA-N 491.664 3.814 0 40 JHAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cccc(OC)c1OC(F)F 10353857 VXUJDGGDYUBNOC-IBGZPJMESA-N 492.500 3.951 0 40 JHAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(/C=C/c2ccco2)C[C@@H]1c1ccco1 11268949 XDCNABSKDHUJGL-XZDHGYLUSA-N 470.485 3.609 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)cc(C3CC3)nc21 11451131 PBZLNMHYBCCRKJ-UHFFFAOYSA-N 473.624 3.534 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc(O)cc(NS(=O)(=O)c2ccc(C)cc2)n1 12492629 AQSNYERDZSRLDP-UHFFFAOYSA-N 494.982 3.684 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1 12521468 NFAYEOCPWOPVPR-QFIPXVFZSA-N 459.518 3.798 0 40 JHAB COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@H]13)[C@@H](C)C2 12662639 HEAXKDZPAXOEMH-FXIGITPDSA-N 455.595 3.735 0 40 JHAB COc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 12764467 YWKWSAPNPRZATO-OYRHEFFESA-N 499.677 3.756 0 40 JHAB Cc1ccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 12777037 DDAWHIFIVFTKFT-UHFFFAOYSA-N 479.484 3.538 0 40 JHAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O 12877949 XOPBYPXSDSJQCX-QUCCMNQESA-N 499.633 3.521 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)cc1)c1ccc(F)cc1 12880823 CPXOCGOUFHKUBE-VWKPWSFCSA-N 454.589 3.722 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC3CCCCC3)CC2)cc1 12903565 PGJAJJPJXHORKO-GOSISDBHSA-N 464.628 3.591 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 12907485 HDTUFZZULBOFHL-RUZDIDTESA-N 485.650 3.962 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)N(CC)c3ccccc3)c2)C1 13001320 UXJBSXXQJUMHHC-HXUWFJFHSA-N 458.580 3.626 0 40 JHAB Cc1csc2nc(COC(=O)C[C@@H](NC(N)=O)c3cccc(Oc4ccccc4)c3)cc(=O)n12 13112743 OKCKYMSMDFLPKZ-HXUWFJFHSA-N 478.530 3.700 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1 13112809 PXKBJWSOYPZSBO-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499322 WJUUHUJDOLGECU-QFIPXVFZSA-N 494.621 3.991 0 40 JHAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCCCCC1 13673173 ANWXCBHKYNXOQI-UHFFFAOYSA-N 464.031 3.918 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13678963 JRIBPXSNSSGZPZ-OAQYLSRUSA-N 486.933 3.722 0 40 JHAB Cc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 14095367 KAVNAHHJNWQOMR-UHFFFAOYSA-N 488.569 3.878 0 40 JHAB COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 14253703 KQJMGSBIUYBGRM-UHFFFAOYSA-N 462.474 3.787 0 40 JHAB COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1OC 14254909 SUESBLAPYVGICF-UHFFFAOYSA-N 460.596 3.736 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2ccc(Br)cc2)c1 15288434 KLBNPCRMGOZMDT-UHFFFAOYSA-N 470.389 3.539 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)C1 15614965 QNNMTCQAVHYKCF-SFHVURJKSA-N 476.982 3.507 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1 16044575 HIIZYMVLOJDINX-KRWDZBQOSA-N 484.574 3.954 0 40 JHAB CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1 16693164 MRKIMZFECNPNPU-NLZIUFDSSA-N 476.598 3.930 0 40 JHAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)S(C)(=O)=O 19856990 SBYMJGPDAJKSNT-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB Cc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)cc1 20057804 NRIRVEVMOBNBQL-UHFFFAOYSA-N 462.575 3.992 0 40 JHAB COc1ccc(NC(=O)N(CCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 20109173 PLODRRHMKKDLNS-UHFFFAOYSA-N 464.566 3.520 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(c2cccc(Cl)c2)CC1 20482042 NKHOOGKJMKOSDL-QFIPXVFZSA-N 490.069 3.663 0 40 JHAB CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCc3ccccc3C2)cc1 20503834 BNRPFMNZFRMSOO-RZPFDVGOSA-N 463.695 3.808 0 40 JHAB biogenic,in-vitro COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)cc1OC 20760005 JBCXNHRCIPCFBH-UHFFFAOYSA-N 471.535 3.974 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cc2)CC1 21595784 SCXMXVZCHOMYLQ-UHFFFAOYSA-N 460.372 3.914 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1Cl 21605089 LGMFIQWGVLHURZ-HNNXBMFYSA-N 476.938 3.904 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1C 22525899 SYLJTRKADXCTKA-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)c1 22568998 IWURHZRGEBUHAC-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB C[C@H](NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 22912787 KXXCKOWWJASKJT-ZWKOTPCHSA-N 462.516 3.527 0 40 JHAB CCCCc1nnc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)s1 23365022 MAAGDNWXALAPKG-KRWDZBQOSA-N 462.572 3.548 0 40 JHAB COc1ccc([C@@H](CNC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)N2CCCC2)cc1 23844910 FBIDBGAOMHKHHR-OAQYLSRUSA-N 477.531 3.778 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc3c(s1)CC[C@H](CC)C3)n2CC 23873291 VUBZOTGCFAHWIJ-AWEZNQCLSA-N 458.584 3.640 0 40 JHAB CC(C)(C)OC(=O)NC1(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)CCCCCC1 24496097 WZIJQBFFQHVRHQ-UHFFFAOYSA-N 465.616 3.574 0 40 JHAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]12 30883977 GTWRCUQXIDEJJF-WAQSVQBNSA-N 478.637 3.693 0 40 JHAB biogenic,in-vitro COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)c1 32127155 XHEUNBHAXYVLNP-UHFFFAOYSA-N 468.564 3.614 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)Cc2ccccc2)cc1OC 32189136 CTLATFQRSUMHHJ-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB COc1cccc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3I)CC2)c1 32636895 ROHQJRDNOKIERZ-UHFFFAOYSA-N 484.721 3.551 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)N1CC[C@@H](C)Sc2ccccc21 32654919 YBSRPBPVZTWYRS-QGZVFWFLSA-N 455.580 3.636 0 40 JHAB COc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3CC(N)=O)cs2)cc1OC 32895019 BWTMTKXFRBDTEO-UHFFFAOYSA-N 473.605 3.925 0 40 JHAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1Cc1ccc(F)cc1Cl 33481885 BKEFWTJIGLANTK-BLKCUNBRSA-N 487.980 3.746 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC[C@H]1C 34870847 BQAZBIWEKLUDCI-CVEARBPZSA-N 456.568 3.626 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 35268773 AJNUEWGPSKKCNE-KRWDZBQOSA-N 478.983 3.659 0 40 JHAB CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2cccc(C)c2)c1 35378697 RGTNPXWCUHRPJG-UHFFFAOYSA-N 481.530 3.529 0 40 JHAB COC(=O)c1ccc(COc2coc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2=O)o1 36352705 KANPMOQMVZMYLX-UHFFFAOYSA-N 458.898 3.574 0 40 JHAB COc1cccc([C@H](CNC(=O)c2cn(-c3ccccc3Br)nn2)N2CCCC2)c1 40086474 LRXFSSJQVGHFOE-NRFANRHFSA-N 470.371 3.605 0 40 JHAB CCc1ccccc1OCC(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1C 41089595 VRWWMGYSMSFQQU-UHFFFAOYSA-N 475.501 3.841 0 40 JHAB CN(Cc1ccccc1OC(F)(F)F)CN1C(=O)N[C@]2(CCCN(Cc3ccccc3)C2)C1=O 48313303 JPQNSKYXVCVIKD-QHCPKHFHSA-N 476.499 3.561 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nc3[nH]ncc3c2=O)cc1 51316515 NMKOODALTZWBJO-UHFFFAOYSA-N 485.953 3.900 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1 57493553 YXNAVGWAEMZXIM-UHFFFAOYSA-N 451.479 3.503 0 40 JHAB COc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2Sc2nnnn2C)cc(OC)c1OC 58438073 KBRPJVPVMBOIIX-VMPITWQZSA-N 461.931 3.692 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)CC1 67217275 LSRMWAAHOHVNRC-UHFFFAOYSA-N 485.631 3.958 0 40 JHAB COc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)cc1OC 67319694 RRPQTCXDKNPOEB-HNNXBMFYSA-N 458.584 3.676 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nc2ccsc2c1=O 67689849 FPHWATLPEVJWGH-UHFFFAOYSA-N 468.398 3.906 0 40 JHAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2ccno2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111756 BVDDAXCCONISSW-WMZOPIPTSA-N 473.407 3.782 0 40 JHAB biogenic,in-vitro CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)c3)CC2=O)cc1 100399182 BCXFVSZMSFHTDE-QFWMQHCXSA-N 488.540 3.890 0 40 JHAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OCC)cc1 103572680 IMXOBASDJINSLX-INIZCTEOSA-N 484.578 3.648 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)Nc1ccccc1 106710147 UBXFWEYGLVOJCQ-GDNBJRDFSA-N 464.284 3.966 0 40 JHAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 106765468 PYLDHUVJICICFV-SXGWCWSVSA-N 469.357 3.515 0 40 JHAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 143201603 HIIYXURDQJLRSC-UHFFFAOYSA-N 465.575 3.638 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222447063 SBYYCKLHFJZTIN-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccc(C)c2)C1 222607850 CHLLGSYMELCRSI-GOSISDBHSA-N 450.988 3.764 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 222926569 BZVQDAGJMYSJTA-HSZRJFAPSA-N 497.592 3.574 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224229011 IUDUMAAGYZVXJA-QHCPKHFHSA-N 470.978 3.796 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(Br)cc2F)s1 224748194 GXWMEGVUFWCKLJ-UHFFFAOYSA-N 471.333 3.801 0 40 JHAB COc1cc(CN2CCC(NC(=S)Nc3ccc(C(C)=O)cc3)CC2)cc(OC)c1OC 225228554 FQPTULYJJYPTCB-UHFFFAOYSA-N 457.596 3.866 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225688266 XDSVHOQWQLMUFO-OAQYLSRUSA-N 495.645 3.590 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCc3nc(-c4ccccc4)no3)ccc2n1Cc1ccccc1 225752572 WLKPFTNFRBAGNC-UHFFFAOYSA-N 478.555 3.640 0 40 JHAB CC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)O2 225818944 VUEVWXRYLUAEBU-UHFFFAOYSA-N 471.575 3.944 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)CC2)c1 225924766 MNSVXPTYLAWDDK-UHFFFAOYSA-N 483.634 3.508 0 40 JHAB CN(c1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccccc1 225981709 AEBOVFJCVGJJCZ-UHFFFAOYSA-N 467.566 3.542 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 260773222 ZQKAIYLASOSANE-SFTDATJTSA-N 476.595 3.667 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260877837 HBYHHGACPLQDTF-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 261050237 ZXZMWGLEJFJXAU-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)ccc1OCC(=O)O 263585621 KTUKLDXWIWAPOV-XMMPIXPASA-N 489.528 3.894 0 40 JHAB biogenic COc1ccc(Cn2c(O)nc3cc(C(=O)N4CCN(c5cccc(C)c5C)CC4)ccc3c2=O)cc1 390829263 DFLKMEHZKNSGIO-UHFFFAOYSA-N 498.583 3.738 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)c(C)c1 408558101 IMSMOUVLVZMGLP-NRFANRHFSA-N 473.614 3.500 0 40 JHAB COc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408597253 YFDCOWJDHWUOPB-UHFFFAOYSA-N 454.976 3.776 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 408663686 QFGFRAJQSYCNIG-VXKWHMMOSA-N 490.512 3.505 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408666382 HTDPEHLAPIQYIS-AWEZNQCLSA-N 479.316 3.705 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408672990 WAEJRXKDFGCLCJ-FQBFJXBRSA-N 458.514 3.655 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)C(=O)OCC 408750424 MRZZKSZIGBDPGB-UHFFFAOYSA-N 470.528 3.684 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 408923464 CVVKSHWAWONPFF-UHFFFAOYSA-N 471.529 3.509 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409265437 UXANDNNMWHJOHC-UHFFFAOYSA-N 487.965 3.794 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(C)c(C)c1 409391307 MUAZJLLIIUTEGQ-UHFFFAOYSA-N 453.564 3.527 0 40 JHAB Cc1cccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)Nc4ncccn4)nnc23)c1C 514488018 YJZRCCYIBSHECY-MRXNPFEDSA-N 471.546 3.560 0 40 JHAB Cc1c(C)n(C[C@H](O)CN(CCCO)Cc2ccc(OCCN3CCCC3=O)cc2)c2ccccc12 585271208 UDNOLLHIMOOOHF-RUZDIDTESA-N 493.648 3.505 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 884078 MEPRZDUEKPLBPN-JOCHJYFZSA-N 451.592 3.901 0 40 JHAB CCc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)cc2c1 932933 JOKXGSDVGOAFCD-UHFFFAOYSA-N 485.631 3.857 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1339279 OPVOUDJUJCOSAT-XMMPIXPASA-N 473.464 3.847 0 40 JHAB CCOc1ccccc1N1C(=O)c2ccc(-c3nc4ccc(OC(C)=O)cc4c(=O)o3)cc2C1=O 2373435 CBHROYFXKXCPPX-UHFFFAOYSA-N 470.437 3.980 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1 2719756 KZMPTZXIDPGVOA-UHFFFAOYSA-N 453.545 3.649 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC 3282021 MGYMJPFIOGOGFF-UHFFFAOYSA-N 481.983 3.740 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(OC(F)F)cc1 3361286 HJRNJZWWWQFLJW-UHFFFAOYSA-N 454.429 3.867 0 40 JHAB C[C@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)NCc1ccc2c(c1)OCO2 3516400 KKQNCFMDFKBNCH-INIZCTEOSA-N 499.552 3.559 0 40 JHAB CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222429 XNLPWLNCGPSLJQ-GWKZUWMJSA-N 489.638 3.662 0 40 JHAB biogenic,in-vitro CCN(CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 6193234 LDKPNASXWPWOKZ-UHFFFAOYSA-N 456.612 3.738 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 6195327 LNKOZULPYOYPFK-UHFFFAOYSA-N 469.607 3.849 0 40 JHAB C[C@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8826279 XPGNANWZWRLFBK-AWEZNQCLSA-N 485.616 3.763 0 40 JHAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)C[C@H](C)C2)s1 8912469 AVDZCKYEBMJCIM-HOTGVXAUSA-N 456.655 3.950 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 8984913 MBJZSHOFJLEFTA-UHFFFAOYSA-N 478.998 3.645 0 40 JHAB COc1ccc(CN2C(SCc3ccccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 8991487 OFHRDHVLNFOBBR-MSOLQXFVSA-N 467.012 3.628 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)C1=O 9449676 HAEVPIWUVYLLLR-CLOONOSVSA-N 462.575 3.903 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9459276 VBUCAXWMOKTTLE-XJUOHMSHSA-N 492.459 3.592 0 40 JHAB O=C(CSc1nncn1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9508890 NNVWPESFCGPCRC-UHFFFAOYSA-N 471.608 3.563 0 40 JHAB CC(C)c1ccc(OCc2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)n2N)cc1 9647042 DYTIHWWFRHIQMK-NRFANRHFSA-N 451.596 3.980 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1 9761676 VSAPRAVRWNYGKP-UHFFFAOYSA-N 487.292 3.623 0 40 JHAB O=C(CCc1nc2ccccc2s1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9788949 YWCUHPXBOCPKKL-UHFFFAOYSA-N 456.527 3.756 0 40 JHAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n1 9910167 ZVTSZNFOSAZFGN-UHFFFAOYSA-N 456.593 3.888 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc(Br)cc1F 9987227 QPHWBBCZUXRPJB-UHFFFAOYSA-N 461.378 3.754 0 40 JHAB CC(=O)N1c2ccc(C)cc2[C@@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@H]1C 10383827 UCBWXRMQTAWQGL-IBVKSMDESA-N 476.621 3.720 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)c(C)c1 11666253 XAPVFUDCLVFGJX-UHFFFAOYSA-N 495.630 3.982 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NC3CCCCC3)c12 11696105 UGJIGICADINFMM-LJQANCHMSA-N 452.580 3.829 0 40 JHAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12528202 RBYMFQJZAIRXRZ-KRWDZBQOSA-N 490.398 3.528 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)n(-c2ccccc2)n1 12567582 JVPVHNJSHWPGPR-UHFFFAOYSA-N 454.701 3.914 0 40 JHAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)OCC(=O)NC(=O)Nc2ccccc2F)CC1=O 12780319 XNNKLPQQOIDFAY-HOTGVXAUSA-N 455.486 3.584 0 40 JHAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O 12877960 XOPBYPXSDSJQCX-ICSRJNTNSA-N 499.633 3.521 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1 12889357 FBVRXVKRAVYWRQ-UHFFFAOYSA-N 475.617 3.846 0 40 JHAB COc1cccc(/C=C(/C(=O)OCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c2ccccc2)c1 13109340 WFYFRCZDCLADQH-DEDYPNTBSA-N 473.485 3.864 0 40 JHAB COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O 13607156 FYQNMCWRVAFKLW-LJQANCHMSA-N 486.484 3.931 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 13677273 GHGIENFVDJVAQC-NRFANRHFSA-N 486.933 3.722 0 40 JHAB COc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4nnc(CC(C)(C)C)s4)CC3=O)c2c1 13944695 YQUKAWSEICAOFQ-OAHLLOKOSA-N 455.584 3.646 0 40 JHAB COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 14357055 YHTZCHAZVMOIHK-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 14369187 XBXVZBLBYQUQJP-UHFFFAOYSA-N 496.658 3.517 0 40 JHAB CCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14510127 DHCUTEGWNBKVDV-UHFFFAOYSA-N 466.607 3.542 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1S(=O)(=O)N1CCCC1 14629276 RDIRMZVMANLOST-UHFFFAOYSA-N 468.579 3.925 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15182328 IAIXTGOZPIVJGN-UHFFFAOYSA-N 464.591 3.673 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C12CC3CC(CC(C3)C1)C2 15314412 BMPYBNLPZOYHBE-SCUMNGBJSA-N 467.031 3.696 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1 15945944 OVLZENRBBVECIW-UHFFFAOYSA-N 465.575 3.967 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15971657 KNWXXYNKIWCVMG-JLMYGFKKSA-N 476.536 3.644 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 15997187 FLIVQCAFHQDNDM-ODAXIHTASA-N 470.916 3.857 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 16291354 VSUBBZBZWHNOCS-UHFFFAOYSA-N 450.866 3.935 0 40 JHAB NS(=O)(=O)c1cc2c(cc1Cl)N=CN(C(=O)N(c1ccccc1)c1ccccc1)S2(=O)=O 16487985 VJXXUYKPJUNHCH-UHFFFAOYSA-N 490.950 3.610 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCc1ccc(OC)c(OC)c1 17298700 FQBJVCPOWMGHPL-UHFFFAOYSA-N 474.513 3.829 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2oc(S[C@@H](C(=O)NC3CC3)c3ccccc3)nc2c1 17659543 JYADGIFVVUSOFB-HXUWFJFHSA-N 459.593 3.970 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccccc3n2)[C@H]1c1ccccc1OC 19179236 SQEBUPFXHBDBEM-NBGIEHNGSA-N 463.534 3.526 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(C)=O)c1 20007233 NGMHOLITQPRQGL-QFIPXVFZSA-N 466.559 3.735 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)n1 20490774 FXIJLLHSMBUCPJ-UHFFFAOYSA-N 465.579 3.742 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 20802212 WOGGMRDYKILZTQ-RTBURBONSA-N 472.339 3.561 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccccc5Cl)CC4)nc3s2)cc1 21884607 ZJFYQWYPBCXPNO-UHFFFAOYSA-N 495.992 3.507 0 40 JHAB Cc1sc2nc(CN3CCN(CC(=O)N4CC[C@@H](C)Sc5ccccc54)CC3)[nH]c(=O)c2c1C 22247671 RULXTBWHIXGKEQ-MRXNPFEDSA-N 497.690 3.637 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1OC 22540133 XZHBKAVJTWNNIZ-VQTJNVASSA-N 474.623 3.907 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)O[C@H](C)C2 22697292 QZOMIIGBIATMQV-ZBFHGGJFSA-N 464.609 3.818 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 22717222 KRKTZSAUUNDBTP-QHAWAJNXSA-N 480.542 3.725 0 40 JHAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCN(Cc3ccncc3)CC2)c1 23909274 UWGBZLZTRYVFKY-UHFFFAOYSA-N 476.602 3.779 0 40 JHAB CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 25008587 LEIMNTSLURQKNQ-UHFFFAOYSA-N 469.390 3.775 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc(C(=O)N2CCCC2)cc1 25373138 RODCTPDAHKPULQ-UHFFFAOYSA-N 467.385 3.562 0 40 JHAB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cc(Br)ccc1OC 25479804 BUTRKHUPUPSOSF-FQEVSTJZSA-N 482.371 3.834 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCCC4)sc32)cc1OC 32615334 YJRADXGGEAGRAG-UHFFFAOYSA-N 497.602 3.838 0 40 JHAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc12 33255060 NVCNPKGZPIZIMM-UHFFFAOYSA-N 487.969 3.856 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)nc2s1 33257123 DLYAMVVGKMLEOB-UHFFFAOYSA-N 483.956 3.881 0 40 JHAB COC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 35361100 QTEPKDFMZZYGBS-OVVNIMCBSA-N 450.622 3.662 0 40 JHAB biogenic Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)NCCCn1nc2c(c1C(F)(F)F)CCC2 36614322 NPZKELAAULFSDD-NSHDSACASA-N 451.415 3.757 0 40 JHAB CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57363129 KTHAPXSGWHQNKK-UHFFFAOYSA-N 472.589 3.776 0 40 JHAB CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2cc(C)ccc2C)CC1 57671704 QNJOYHJDGSZOEC-HSZRJFAPSA-N 482.654 3.693 0 40 JHAB O=C1CN(Cn2nc(CSc3nc4ccccc4s3)n(-c3ccccc3)c2=S)CCN1 62581112 BITWHOITYZDTMU-UHFFFAOYSA-N 468.633 3.695 0 40 JHAB O=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)NCc1ccccc1Cl 64590626 NWNQJOVBPYTBJU-UHFFFAOYSA-N 485.978 3.809 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cccnc2Nc2ccccc2OC)CC1 89289578 ITDGDCQENHCDMC-UHFFFAOYSA-N 473.577 3.793 0 40 JHAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cs1 102128629 NEPPHPCWFUYGNL-WOJBJXKFSA-N 467.547 3.521 0 40 JHAB CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)C1 103102560 YKMVZDZCTJWBJN-RLWLMLJZSA-N 484.618 3.749 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103527659 GIBITXFXFSWMPN-CJRSTVEYSA-N 469.472 3.596 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 222811772 GCFYHFHSZXETGF-ZDUSSCGKSA-N 469.763 3.653 0 40 JHAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1I 223296791 XEHHBBFRKVHWBH-MORSLUCNSA-N 482.391 3.783 0 40 JHAB COc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C(=O)N1CCCCCC1 223450168 KCPQEXJNVQREDU-UHFFFAOYSA-N 486.634 3.738 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223573152 YINKMRIOVZBGSN-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)c(C)c1 223801989 GUDBKHLFMQHVMI-HNNXBMFYSA-N 451.336 3.829 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224566778 HPALTBCNGWTOQI-XMMPIXPASA-N 487.666 3.649 0 40 JHAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCOCC2)c1 225042213 IWEIRSBCWDFMEI-UQQQWYQISA-N 475.614 3.976 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225085042 ANBRDFPORVCDKO-RTBURBONSA-N 494.057 3.601 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225221859 FAFRLDNUBQPNPE-DLBZAZTESA-N 498.020 3.577 0 40 JHAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1NS(C)(=O)=O 225417190 YIRUKWXILLTSLZ-LEWJYISDSA-N 471.608 3.584 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 225565921 GIOBGOFEHVOWHI-AREMUKBSSA-N 476.573 3.777 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)C(C)C 225787196 AVDAVAVTZJWRAR-UHFFFAOYSA-N 451.589 3.653 0 40 JHAB CC(C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408604881 IYHYBFPLUMEDLL-UHFFFAOYSA-N 477.746 3.904 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3)C(=O)[C@H]2C1 408688750 XHXPMQGATLJGHJ-VXKWHMMOSA-N 470.529 3.582 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408694709 LSTIUHBSSCSTLG-UHFFFAOYSA-N 451.976 3.665 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(C)cc2)C(C)C)n1C 409163317 PONFRTBBHQMONL-NRFANRHFSA-N 467.595 3.990 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCn1ccc2ccc(Br)cc21 524732691 JJYCQWNVSZGGTK-WGGBDISSSA-N 468.351 3.630 0 40 JHAB Cc1c(C(=O)N2CCCC[C@H]2CNC(=O)Nc2ccccc2)nnn1-c1ccc2ncccc2c1 596072280 NAIAIKDHWPXSMX-QFIPXVFZSA-N 469.549 3.940 0 40 JHAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 665975 OSMISFXUUHMGIG-UHFFFAOYSA-N 474.623 3.606 0 40 JHAB O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(Cl)c(Cl)c1 1386257 XGJMEAXNIOPDQI-UHFFFAOYSA-N 456.905 3.890 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1nnc(-c2cccs2)o1 3536237 AKDAWGTZTZALRS-UHFFFAOYSA-N 475.482 3.960 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 6142753 SWIGSSGUBFNRRQ-KRWDZBQOSA-N 450.516 3.622 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1F 6501429 ZHNNIGATDBWVPV-HXUWFJFHSA-N 468.533 3.641 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cc(C(F)(F)F)ccc1Cl 8824566 KPQMKOYRJVIOOG-UHFFFAOYSA-N 490.887 3.939 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Oc3ccc4c(c3)OCO4)cc2)cc1 8825165 CICGAZWKEYJEPR-UHFFFAOYSA-N 455.488 3.533 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1OC 9411983 MLLBISOJDYEFES-LJQANCHMSA-N 492.536 3.936 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 9426726 ARKDAZROTVSTFC-UHFFFAOYSA-N 472.494 3.724 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@H]1c1ccc(OC)cc1 9429598 DZNRTQZTBOOCGN-FQEVSTJZSA-N 458.474 3.867 0 40 JHAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 9460148 TWWKRBOGADNOPL-SHQCIBLASA-N 479.577 3.605 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2CN2CCCCC2)C1=O 9591110 MOFRGYZLDIVYPC-LJAQVGFWSA-N 484.600 3.909 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)c1 9603212 ZLBFMLFBIPWNQP-UHFFFAOYSA-N 455.470 3.854 0 40 JHAB CCCCN(C(=O)C1c2ccccc2Oc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9613611 OCUXLIUEAMHEBL-UHFFFAOYSA-N 462.550 3.846 0 40 JHAB COc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cc(=O)oc2c1 9631049 FPTIWZILSQORQE-IRXDYDNUSA-N 485.558 3.825 0 40 JHAB COc1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1S(=O)(=O)N1CCOCC1 9632204 VPZDKBZUUTYHFH-UHFFFAOYSA-N 487.603 3.709 0 40 JHAB Cc1cccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)n2)c1 9698538 PEXKIFNHJFABIA-UHFFFAOYSA-N 490.585 3.915 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1 9737472 VQZXJYNWZJYMCW-UHFFFAOYSA-N 490.025 3.503 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccccc2)c1 9907944 WUAAEBPYFSQCES-UHFFFAOYSA-N 487.556 3.843 0 40 JHAB CCCCOc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3cccc(C)c32)cc1 9925771 BDJISPXMEXKQCF-VWLOTQADSA-N 480.590 3.876 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)CSc2nnnn2-c2ccccc2)cc1 10231734 NIRDKYZGVNMYQS-UHFFFAOYSA-N 480.575 3.502 0 40 JHAB O=S(=O)(N[C@@H](CCSc1nc2ncccn2n1)c1ccccc1)c1ccc(Cl)cc1 10425446 HSFGVVAJPXBBHD-SFHVURJKSA-N 459.984 3.980 0 40 JHAB CCCN(C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)[C@@H](C)C(=O)Nc1cccc(Cl)c1 10806611 IJYRLFQHVZMQBA-HOTGVXAUSA-N 478.014 3.930 0 40 JHAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3ccccc3C(=O)N(C)c3ccccc3)nc(N)c12 10890452 ZCHWHQZJWZDLKV-UHFFFAOYSA-N 488.500 3.924 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1 12135418 CPDGWFSTLSELCT-OAQYLSRUSA-N 493.633 3.644 0 40 JHAB COC(=O)C1=C(C)N(C(C)C)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402649 WVEHDXZTRKWFLF-QGZVFWFLSA-N 453.244 3.722 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cccs1 12412422 VFGWRCWFHNCKPA-OWFGXHLJSA-N 472.591 3.997 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 12593448 RJSLDNRUJPBHLV-UHFFFAOYSA-N 493.614 3.589 0 40 JHAB O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12606869 AOQNUFWKBKICLD-UHFFFAOYSA-N 450.366 3.848 0 40 JHAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1[C@H](C)CCC[C@H]1C 12620570 DSPNPIGOMUSTFG-BRWVUGGUSA-N 471.019 3.849 0 40 JHAB COc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 13023645 KKQVNOCTBNUWKJ-UHFFFAOYSA-N 494.613 3.601 0 40 JHAB Cc1cc(C(=O)CSc2nnc(CN3CCCC3)o2)c(C)n1C[C@@H]1COc2ccccc2O1 13061449 IAVULDOEFSKMEQ-GOSISDBHSA-N 468.579 3.899 0 40 JHAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 13127291 ZADBLIMEMGTWPL-UHFFFAOYSA-N 498.630 3.512 0 40 JHAB COc1ccc(CN(C)C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC 13135798 VVGLBONFTONOKG-JOCHJYFZSA-N 465.546 3.815 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 13425353 LRSUOBULAYRYQU-UHFFFAOYSA-N 486.565 3.706 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13497072 PCRPPYRJGBOIDY-AREMUKBSSA-N 493.608 3.877 0 40 JHAB Nc1nc(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)nc(Nc2ccc(F)cc2)n1 14200523 XLKGYUTYPCULDG-UHFFFAOYSA-N 497.534 3.613 0 40 JHAB CN1CCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2nc3ccccc3nc21 14901001 HGQFIJYWWPMFMX-UHFFFAOYSA-N 473.558 3.552 0 40 JHAB CCCCN1C(=O)N(CCCC)[C@H]2OC(C3O[C@@H]4[C@@H](O3)N(CCCC)C(=O)N4CCCC)O[C@@H]21 17747439 KRZRVHPJWDIBFT-XLLXOSNRSA-N 482.622 3.712 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 18210256 FSNGQUKXWUDMST-XOBRGWDASA-N 488.422 3.931 0 40 JHAB aggregator Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 19822625 RNJQJBVTZYEFHR-UHFFFAOYSA-N 450.608 3.758 0 40 JHAB CCC[C@@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC 19856332 UNMKXHPOUHLYSG-OAHLLOKOSA-N 469.401 3.958 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1OC 20024809 PSDHBZMLTXEWNQ-KRWDZBQOSA-N 484.574 3.682 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c(Cl)c1 20456181 CHIGIVUDSIMYKX-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 20493622 JZOBTDCRZIJYCT-GJZGRUSLSA-N 454.976 3.779 0 40 JHAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F 20719121 DLLBMLUHZMUIQV-MAUKXSAKSA-N 454.449 3.553 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 22428886 XIORXSNRXFRSAZ-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB CCOC(=O)C1CCN([C@H](c2ccc(Br)cc2)c2sc3nc(C)nn3c2O)CC1 23157015 KROJEOLWGNBCMW-MRXNPFEDSA-N 479.400 3.932 0 40 JHAB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)OC)c3)n2C)cc1 23294032 IHTYHQNUUUWPBV-UHFFFAOYSA-N 453.568 3.846 0 40 JHAB Cc1ccc(-n2ccnc2SCC(=O)NCc2ccccc2CN2CCOCC2)cc1C 23907494 YRMHZBHDHGWPEG-UHFFFAOYSA-N 450.608 3.730 0 40 JHAB COc1ccc(NC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)cc1OC1CCCC1 24507690 HZFRDJVPSICBHG-UHFFFAOYSA-N 457.552 3.550 0 40 JHAB CC(=O)NCc1ccc(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)s1 26677035 ZIYZMHVAADZUCP-UHFFFAOYSA-N 455.609 3.930 0 40 JHAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@H](C)C(=O)O 27118238 HELGEYLCYXGLIO-OUZNOSRWSA-N 465.289 3.947 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)c2ccccc2)CC1 28207076 YGJLYMBQBKOYSI-FQEVSTJZSA-N 491.613 3.798 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 30556527 YGGRZPQTKBUOAY-UHFFFAOYSA-N 455.624 3.777 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N(Cc1ccccc1F)C1CC1 32741313 BECUOAHNJZGDGY-UHFFFAOYSA-N 488.581 3.579 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 32999589 IFZZDGNENVSXHM-UHFFFAOYSA-N 460.534 3.963 0 40 JHAB CCOc1cc(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC(C)C 33000610 GTRXJXRDMMMTAB-UHFFFAOYSA-N 456.539 3.992 0 40 JHAB O=C(Cn1cnc2ccccc2c1=O)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1 38534309 KZQPZDAXMJYOSC-UHFFFAOYSA-N 469.467 3.704 0 40 JHAB CCN(CC(=O)Nc1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(Br)cc1 39985350 DPNAOFFZQJQOHZ-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB C[C@@H]1CCCCN1C(=O)Cc1cccc(-c2nn3c(CC(=O)N4CCCC[C@H]4C)nnc3s2)c1 41127012 PPLNIXXYSXONMB-QZTJIDSGSA-N 480.638 3.740 0 40 JHAB Cc1ccc(C)c(N2C(=O)c3ccc(N4CCOCC4)c4c(N5CCOCC5)ccc(c34)C2=O)c1 59484530 VBPWIYOQYKKGHH-UHFFFAOYSA-N 471.557 3.930 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2c2cccc(OC)c2)ccc1Br 65549500 RFCYMDRYYCEQNU-SFHVURJKSA-N 454.342 3.770 0 40 JHAB COc1ccc(-c2cc3nn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)n3c(C)n2)cc1 67226511 LNONQAWHHAWHBB-UHFFFAOYSA-N 457.412 3.533 0 40 JHAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)n2CC 100821093 KKMFLFLZZAELNQ-FCQUAONHSA-N 461.609 3.893 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)c1 103522270 RDPTVCKMOMNUHL-RCOXAODPSA-N 495.535 3.732 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 222554196 DRXJQHUUSNZFNI-QFIPXVFZSA-N 480.586 3.985 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)s2)cc1 222882568 XRUZMMDHUAMWSJ-UHFFFAOYSA-N 472.592 3.949 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223491271 USDLLBQROWBQGU-UHFFFAOYSA-N 472.538 3.615 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223802428 FMTOGMMTLRBVNG-NRFANRHFSA-N 499.677 3.800 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOCc2ccccc2)cc1C(=O)N1CCCCCC1 224327619 LPAHVQAMZPWOII-UHFFFAOYSA-N 462.637 3.920 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)s1 224503689 VHRLWKUSGRIBBH-SFHVURJKSA-N 490.632 3.944 0 40 JHAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 224670120 KZSRVTODFAKKON-UHFFFAOYSA-N 470.642 3.866 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O 224862319 OFMUFEHGSQHUAC-UHFFFAOYSA-N 452.838 3.652 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225121084 RKUGHPCYDGVOIU-ORAYPTAESA-N 472.966 3.918 0 40 JHAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)cc1NS(C)(=O)=O 225470906 WGROHQNJFJVMCS-RTBURBONSA-N 460.606 3.700 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225539223 ZQHVPGJTQYOMDM-DYESRHJHSA-N 460.571 3.953 0 40 JHAB O=C(C[C@H]1CN(C(=O)Cc2cccc(Cl)c2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257282023 ORYXKVAKBRFEDZ-CVDCTZTESA-N 474.960 3.567 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H](c2ccnc3nccn23)C1 257318553 VOKLPXNMLVJPII-ICSRJNTNSA-N 467.545 3.710 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1OC 408533967 RPSZBOSUQDHZDN-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 408555264 ACFHMAMQXZKIOZ-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1NC(=O)c1ccccc1 408617540 DBRJUNOQYDTWIS-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408660068 KSJQZCVFYKERIW-NZKJHGSESA-N 494.975 3.773 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1Cl 408668501 UZEQSIUPCWRKIE-QDGJQWLKSA-N 464.905 3.755 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c(OC)c1 408670467 QGFDAIPFYGIUAO-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 408926495 UHPAEXSVJBKOSR-MRXNPFEDSA-N 471.044 3.943 0 40 JHAB COc1cccc(C(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)c1 409051199 AEUYYIGRDIKWII-UHFFFAOYSA-N 455.986 3.858 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Br)cc1 409135785 RASFPTTXMFPTSF-LBPRGKRZSA-N 451.704 3.637 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(=O)(=O)c1ccccc1 409146287 SJHIFFLWKCEIMS-UHFFFAOYSA-N 495.601 3.915 0 40 JHAB C[C@H](NC(=O)Cc1cn2cc(Cl)cc(Cl)c2n1)c1cc(F)ccc1N1CCN(C)CC1 588217827 LMAHNAWZTZJZQV-AWEZNQCLSA-N 464.372 3.952 0 40 JHAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1OCCn1ccnc1C 2037928568 VRFSJPIGXHBVDU-SANMLTNESA-N 451.567 3.685 0 40 JHAB O=C([C@H]1CCCO1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378112 GPBHEZLAZBQONA-HXUWFJFHSA-N 454.910 3.661 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC 1444453 RMDPZRXFSPONEL-HSZRJFAPSA-N 494.569 3.661 0 40 JHAB biogenic,in-vitro COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)c1 2104793 AFUUQXZOMDAGHU-OARDWFSCSA-N 481.552 3.595 0 40 JHAB biogenic CC(C)C[C@@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)O 2270925 JGPHPGOLTQZHFB-CWDSQJGSSA-N 459.340 3.836 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc1 2723509 ABPXHLLELFTEMR-UHFFFAOYSA-N 488.566 3.817 0 40 JHAB COc1ccccc1NC(=O)c1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)ccc1F 3024599 CIGDSOIEQFDMRO-UHFFFAOYSA-N 488.537 3.625 0 40 JHAB CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1cccc(OC)c1 3125409 VHTAAXYNKKORNW-UHFFFAOYSA-N 497.440 3.840 0 40 JHAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)cc1OC 3608455 GMJRNIRZRQWQMY-UHFFFAOYSA-N 468.531 3.716 0 40 JHAB Cc1ccccc1-c1nc2s/c(=C3/C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2n1 3637530 PYYLIOJHGDVNCA-QURGRASLSA-N 468.513 3.730 0 40 JHAB COc1cccc(C[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)CC[C@]23C(=O)Nc2ccccc23)c1OC 5048566 AORMSBXAWCMCIZ-RPLLCQBOSA-N 492.597 3.908 0 40 JHAB C/C(NCc1ccco1)=C1/C(=O)N(c2ccccc2)C(=O)[C@]1(NC(=O)C(C)(C)C)C(F)(F)F 5909127 NNYVGYANNBZIFT-QMPJNXRZSA-N 463.456 3.680 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3cccs3)n2)cc1 8677280 MFUJDSUREQHQRC-JOCHJYFZSA-N 492.605 3.988 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)OC)s2)cc1Br 8721687 FWMBYFOZXZDORA-UHFFFAOYSA-N 458.359 3.526 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1OC 8789931 PSOFKDCSPZESBL-BKMJKUGQSA-N 467.525 3.971 0 40 JHAB biogenic CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc(OC)cc1 8791821 BZALKFHVDLNGIP-DDKZFYNRSA-N 495.645 3.891 0 40 JHAB biogenic COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 8882125 YAGMZLUGOYYAAM-WIOPSUGQSA-N 481.549 3.655 0 40 JHAB O=C(CCn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8971083 WZLJSQIBBQPSJG-UHFFFAOYSA-N 459.593 3.657 0 40 JHAB CCN(C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O)c1cccc2ccccc12 9129311 ZSBHXEODPIMFRJ-UHFFFAOYSA-N 481.556 3.634 0 40 JHAB Cc1c(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 9134278 FMXGZINZGZVTJZ-QGZVFWFLSA-N 465.527 3.703 0 40 JHAB COc1ccc(-c2nnc3s/c(=C/c4ccccc4OCc4ccccc4)c(=O)n23)cc1OC 9189111 RFCNGZMGPLKNLO-HZHRSRAPSA-N 471.538 3.962 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)N3CCN(c4ccccn4)CC3)c3c4c(c(=O)oc23)CCC4)O1 9341751 OOVSJLQNCKOWJN-UHFFFAOYSA-N 489.572 3.508 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)COc3ccccc3)scc12 9381697 DJUYWLYFKBPUAM-UHFFFAOYSA-N 479.514 3.650 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2)CC1 9434338 YVLAYYMJGPAEQA-UHFFFAOYSA-N 480.590 3.697 0 40 JHAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1cccc(C(F)(F)F)c1 9530547 RZSOBUCFWIWLGJ-KBXCAEBGSA-N 456.486 3.654 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)[C@@H]1CN(C(C)=O)c3ccccc3O1)CC2 9593277 SQUDSEPDCBFGHD-SVBPBHIXSA-N 472.541 3.992 0 40 JHAB O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1 9609770 OPIDLYDSYKFAHL-UHFFFAOYSA-N 475.954 3.500 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2)C1 9612712 LRUBEKJNSQORKF-IAGOWNOFSA-N 455.536 3.760 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)c1cccc(Cl)c1 9631509 VDGFRWBPTZDHDS-UHFFFAOYSA-N 484.943 3.993 0 40 JHAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc2[nH]c(=O)[nH]c2c1 9712980 UCBCUSPKNHIZRZ-UHFFFAOYSA-N 459.487 3.566 0 40 JHAB CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2c1=O 9714624 SLNGXALSOQICSC-UHFFFAOYSA-N 476.558 3.884 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1cc2ccccc2o1 9726286 YAZUKJUZXYJLMA-MRXNPFEDSA-N 481.553 3.959 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)C1CCN(C(=O)Nc2ccccc2)CC1 9954919 RXHLGFHIOMAOGJ-UHFFFAOYSA-N 482.562 3.641 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(=O)(=O)c2ccccc2)cc1 10295570 UGKVMARLTSJKNS-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB CCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccccc2Br)cc1OCC 11026273 GMVHQHOQGWRDJZ-UHFFFAOYSA-N 465.300 3.752 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)N(Cc1ccccc1)c1ccccc1 11376327 ZGRJYUKEAQEOQK-QHCPKHFHSA-N 493.633 3.619 0 40 JHAB O=C(CNC(=O)c1ccc(OC(F)F)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11766787 WNUROPGLQOYERR-UHFFFAOYSA-N 472.517 3.671 0 40 JHAB CCNC(=O)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCCC2 11914387 AODCDEUWALABGW-UHFFFAOYSA-N 456.955 3.828 0 40 JHAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1[C@@H]1CCS(=O)(=O)C1 12062493 ALXKMRGFDAXFSM-ODXCJYRJSA-N 478.357 3.821 0 40 JHAB CC(=O)Nc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 12630075 VSADITMJGKPUCZ-UHFFFAOYSA-N 467.620 3.522 0 40 JHAB C[C@]12C=C[C@@]3(O1)[C@@H](C(=O)NC1CCCC1)N(c1ccccc1F)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 12642288 LGTGGFFQCLNXSI-BTKREZLGSA-N 489.547 3.568 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2ccccc2Br)CC1 12791874 ZKPQZQKBKYLSOA-ZHACJKMWSA-N 456.384 3.862 0 40 JHAB COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1 12927726 LOJRBTCQECOREP-UHFFFAOYSA-N 451.548 3.617 0 40 JHAB COc1ccc(C(=O)NCc2ccc(-c3csc(C)n3)s2)cc1S(=O)(=O)NC1CC1 13117372 OKZCYPZOTHYBMX-UHFFFAOYSA-N 463.606 3.559 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13150860 WIUPSEURTMOVOL-XMMPIXPASA-N 492.601 3.715 0 40 JHAB CCC[C@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501058 XEVNWJPMCHFTRL-RUZDIDTESA-N 490.608 3.687 0 40 JHAB COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13503918 UKRZLRYLVZPLBG-XMMPIXPASA-N 466.561 3.856 0 40 JHAB COc1ccc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1 13721443 UMQFJNKGCLMVSL-CQSZACIVSA-N 495.475 3.826 0 40 JHAB biogenic CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)cc1 14066084 XIUNJDRHQLLUTP-LJQANCHMSA-N 466.607 3.841 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(Cc3cccs3)n2C2CC2)c1)N1CCOCC1 14128737 AKIWQQMRVZJAAH-UHFFFAOYSA-N 476.649 3.579 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCC(O)CC1)C(c1ccccc1)c1ccccc1 14138977 PNLJDADSTFMFSL-WNMGUVTHSA-N 456.586 3.966 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(OC)c1 15830563 MCSRQIOVBNOLHO-JTSKRJEESA-N 476.570 3.607 0 40 JHAB Cc1ccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)cc1S(=O)(=O)N(C)C 15978256 GSILWUSFWKNPQR-UHFFFAOYSA-N 450.611 3.598 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)c2)cc1 16109183 KCGJBIHDLNERSH-QGZVFWFLSA-N 472.588 3.690 0 40 JHAB Cc1ccc2c(C)c(CCC(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)c(=O)oc2c1 17265263 NWRLBHFACLKZJZ-UHFFFAOYSA-N 463.469 3.736 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 19356948 WUSPGHJOYUMJNF-KRWDZBQOSA-N 491.598 3.862 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19499614 MOKXXZCOFQZANF-RUZDIDTESA-N 485.636 3.875 0 40 JHAB O=C(CN1CCN(C(=O)COc2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F 19601024 IUJGCXQZZWXLLM-UHFFFAOYSA-N 455.864 3.521 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20477406 ATVOBVSXTIKLQL-BJESRGMDSA-N 470.506 3.875 0 40 JHAB Cc1ccc([C@H](NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c2ccccc2)cc1 22509437 JGJPSUQBYLLMCQ-XMMPIXPASA-N 455.555 3.653 0 40 JHAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 22531453 JCVNKXZDDKDAON-UHFFFAOYSA-N 461.893 3.693 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928764 WQOUNCLFADYAQG-HSZRJFAPSA-N 466.561 3.593 0 40 JHAB O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1c(Cl)cccc1C(F)(F)F 23079768 NBOXNSWEAWPIIW-UHFFFAOYSA-N 465.815 3.759 0 40 JHAB CNc1nn(CC(=O)NCc2ccc(Cl)cc2)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125510 METRNLWUSXVEHO-UHFFFAOYSA-N 472.336 3.847 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c(Br)c1 23365913 IHUIXTIUDDNCJD-IBGZPJMESA-N 487.442 3.958 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccccc1 23546850 BPXUMAZSXYSUPM-JOCHJYFZSA-N 455.555 3.529 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O 23955843 XIPKLHMFGCQHAU-XMMPIXPASA-N 464.547 3.629 0 40 JHAB CCOc1cc(Br)c(COC(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1OCC 26415180 USPCGRNSYYFMJE-UHFFFAOYSA-N 472.357 3.559 0 40 JHAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 32558456 LWNDETBOHUTUDO-DFBJGRDBSA-N 483.952 3.632 0 40 JHAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)N4CCN(c5ccccn5)CC4)cc3)n2)cc1 32578868 BPFQKXLTHKVPCN-UHFFFAOYSA-N 455.518 3.835 0 40 JHAB O=C(C[C@@H]1Sc2ccccc2NC1=O)OCc1nc2ccccc2c(=O)n1Cc1ccco1 32857790 SWCDKCZJNLVBTJ-FQEVSTJZSA-N 461.499 3.584 0 40 JHAB CCCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CCC1)S(C)(=O)=O 33856079 QLLLGDLEQJCPCG-XUTLUUPISA-N 489.638 3.528 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 35131595 YQMGTXNYPKTAHA-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(CC3CCCCC3)C2)cc1 35415744 UDTSWLBRSJZZGZ-VQTJNVASSA-N 471.623 3.657 0 40 JHAB biogenic,in-vitro CCOC(=O)c1sc(-c2ccc(C)cc2)cc1NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 36395796 LDOAZJRPWXBCQT-MRXNPFEDSA-N 450.582 3.510 0 40 JHAB C[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 44874402 XVYQFNKYFYARQA-GOSISDBHSA-N 464.031 3.797 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)oc12 44900976 ORPRFOGPXPBJBZ-UHFFFAOYSA-N 452.492 3.901 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O 45900372 HXWVONAUNFCIKV-UHFFFAOYSA-N 477.468 3.930 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2)CC1 57058708 JVKNHLRMSRYEGX-QGZVFWFLSA-N 450.539 3.502 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)N(C)c2cccc(Cl)c2)c1=O 57490920 PKZQVWZKWXUGJC-UHFFFAOYSA-N 455.923 3.539 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)cc2c1 57643306 XIPBCFFEXPGAIS-HSZRJFAPSA-N 476.556 3.500 0 40 JHAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1cccc(NC(=O)CCN2CCOCC2)c1 58084971 VOGGCASBRWHSNL-FNORWQNLSA-N 462.377 3.984 0 40 JHAB COC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)c2cc(C)c(C)cc2N1 64869416 DOFJWJIVCIHMIA-UHFFFAOYSA-N 457.914 3.810 0 40 JHAB CCOc1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(CCCOC)c(=O)c21 65113533 VGCANGUNQHADMP-UHFFFAOYSA-N 460.534 3.939 0 40 JHAB COc1cccc(-c2cc3c(N4CCC(C(=O)NCc5ccc6c(c5)OCO6)CC4)nccn3n2)c1 67263424 OVTUQEAEOLBHQX-UHFFFAOYSA-N 485.544 3.666 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)NCc1ccc(F)c(Cl)c1 67689517 CUDAVEZVRKTKIT-UHFFFAOYSA-N 471.941 3.576 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 106535652 JJHRXZGFKLPUEV-YDLHNXBPSA-N 453.901 3.527 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 216310892 YRFVITKDROJSFI-UHFFFAOYSA-N 474.560 3.524 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222748490 PSVRKLBRWJVVPN-UHFFFAOYSA-N 491.013 3.526 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@H]1C 222769072 FKONUPFAVOOWDV-OAHLLOKOSA-N 481.412 3.801 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223015689 BFHOLRRZNQWVAN-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223600827 RPHXTLQNMJUFFD-QFIPXVFZSA-N 494.057 3.684 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1)c1cc(Cl)c(Cl)cc1Cl 223870197 SLQILUNGEKMAML-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224323766 HCAZILFCJTZBPH-UHFFFAOYSA-N 455.414 3.752 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 224734638 WBIMINFMEAKSNC-OAHLLOKOSA-N 451.336 3.909 0 40 JHAB COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224771646 TWPCXUCDIRXCGN-UHFFFAOYSA-N 467.547 3.727 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)cc1 225823205 LPPHQIUNCJPRGJ-UHFFFAOYSA-N 466.353 3.646 0 40 JHAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)C1CCN(S(=O)(=O)c2ccccc2)CC1 226072103 IDORWRQPDJQVPO-UHFFFAOYSA-N 487.025 3.907 0 40 JHAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc2c(c1)OCCCO2 257220451 DKWQBKKEWWRRAS-AHWVRZQESA-N 452.551 3.627 0 40 JHAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2cccc(-c3cnn(C)c3)n2)n1 257231811 GIHDTISUWPBIAR-QHCPKHFHSA-N 453.550 3.982 0 40 JHAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4)CC3)C2)n1 257253717 JZZQAKDXFPGSLO-HHHXNRCGSA-N 463.626 3.578 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260939039 ILQZQUNMSPDJKY-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCc1ccc(Cl)cc1 408534647 TZFBSWLHCHOALK-UHFFFAOYSA-N 457.379 3.863 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc1 408583628 IULUWBPLALAKBE-UHFFFAOYSA-N 462.568 3.656 0 40 JHAB CCOCCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 409114693 IDHINYVUURJBBA-UHFFFAOYSA-N 499.427 3.504 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)c1 409165545 ZHAFCIUDEWPMAG-NRFANRHFSA-N 467.595 3.990 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3coc4ccccc4c3=O)C2=O)ccc1Cl 409383247 VGBQQFLNIMCBGZ-LSCVHKIXSA-N 498.900 3.908 0 40 JHAB COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414639 ZFARUARGHXSSAZ-HXUWFJFHSA-N 476.529 3.996 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1cc(F)ccc1F)CC2 1549166920 KMQWGKWQRNZZNB-QHCPKHFHSA-N 481.543 3.820 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1 1647980407 WRSSEWCTNXKJOY-UHFFFAOYSA-N 459.955 3.971 0 40 JHAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 687406 IKBSPZMNSPTZJT-UHFFFAOYSA-N 463.485 3.803 0 40 JHAB CC1(C)CN(c2ccccc2)C(=O)[C@H]1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 688164 PHQMUOIUUGXQDU-DNQXCXABSA-N 482.536 3.879 0 40 JHAB NC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)sc2c1CCC2 724772 HTNFIPYGTKVFHG-UHFFFAOYSA-N 458.790 3.878 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 741752 ZXCSPIYSYJZGFU-JOCHJYFZSA-N 454.548 3.541 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1 846244 XGPOSRXOOIUVMD-VWLOTQADSA-N 471.557 3.911 0 40 JHAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)NC1CCCCC1 1342316 HICRBMGFLAUUBC-FQEVSTJZSA-N 454.571 3.585 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(C(C)=O)cc4)CC3)cc21 1427448 FCDRVJRAQXXOLC-UHFFFAOYSA-N 496.564 3.580 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C)cc(OC)c1OC 2372915 VNDURENESLVBBP-QGZVFWFLSA-N 460.280 3.756 0 40 JHAB O=C(OCCOc1ccc(Br)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 3292286 OHHIAAKTHAWZCJ-UHFFFAOYSA-N 474.398 3.534 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 3303686 JHUPBJHLLBQSEB-XMHGGMMESA-N 494.598 3.651 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(C(F)(F)F)n1N 3309337 WSTPSKVZJZDYMN-UHFFFAOYSA-N 471.486 3.647 0 40 JHAB COCCN(C(=O)CCCC(=O)Nc1ccccn1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1 4083423 NDBHJWLMRMGDQE-AREMUKBSSA-N 480.609 3.774 0 40 JHAB CC(C)C[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6190460 WUIBERIGRIOINZ-MRXNPFEDSA-N 478.018 3.598 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCOC)CCC4)cc1 6599873 QVYIIICIRKIELZ-UHFFFAOYSA-N 487.603 3.501 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 8586350 JINCUPVACKAPQS-UHFFFAOYSA-N 454.534 3.921 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(O)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 8589961 LQFOZLPIRMNFDF-QHCPKHFHSA-N 484.516 3.991 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Oc4ccccc4)c3)CC2)cc1 8761862 ZEMKVANAGGXLJZ-UHFFFAOYSA-N 464.543 3.828 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3OC)cc2Cl)CC1 8897225 VLCAZWKYLBMJDQ-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8899911 BPUFNBFBKGPYJQ-INIZCTEOSA-N 498.630 3.922 0 40 JHAB CC(C)OCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918064 ZGWJETYZQZGBOI-MHZLTWQESA-N 474.561 3.953 0 40 JHAB biogenic CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OC(=O)c1ccc(Br)cc1 8920076 BASDMYFYVQGREX-WMLDXEAASA-N 452.326 3.855 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCOCC2)cc1 9097238 JPCUEVDBJVIZPC-UHFFFAOYSA-N 473.576 3.646 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(C)c(C)n2C2CCCC2)C1=O 9155261 KPAOVDIFFPGJOC-QHCPKHFHSA-N 455.584 3.596 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1cccs1 9446165 NRQGCUJWQQJMQO-OAHLLOKOSA-N 492.648 3.942 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@@H](c1ccccc1)c1cccs1 9535819 QJGGEGIVTWZKRB-REWPJTCUSA-N 451.573 3.799 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 9549007 FJINKFRIYQWSHN-UHFFFAOYSA-N 459.531 3.890 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2)C1 9594799 PQEYTIRGHGQCIM-WOJBJXKFSA-N 494.613 3.980 0 40 JHAB CCOC(=O)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 9614811 AJPHFWKNUZXYIV-UHFFFAOYSA-N 490.335 3.976 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2C)c(C)c1 9746314 BSLAKKDOSHDYCT-NRFANRHFSA-N 471.623 3.608 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1 9750670 QBDUTYVLNYCYFN-HNNXBMFYSA-N 493.541 3.839 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N2C(C)(C)CC(=O)CC2(C)C)cc1 11328422 LIMFFPRXAJLVNU-OALUTQOASA-N 486.609 3.760 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)N(Cc1ccccc1)c1ccccc1 11376343 ZGRJYUKEAQEOQK-HSZRJFAPSA-N 493.633 3.619 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(F)cc(F)c21 11726443 XAOLJEBGGTXUAV-LTNCHEBPSA-N 495.573 3.540 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)n(C)c12 12140103 ADZAVWVFJKSAMX-OCOZRVBESA-N 481.599 3.810 0 40 JHAB COc1cc(C(=O)NC(=S)N[C@@H](C)[C@H](c2cccs2)N2CCCC2)cc(OC)c1OC 12561698 ZWMFFHVASFZAJB-IFXJQAMLSA-N 463.625 3.604 0 40 JHAB CCOc1cc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OC(F)F 12777604 MKIOANWFQBYEOC-UHFFFAOYSA-N 455.479 3.828 0 40 JHAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12807328 KCNNGZVIZIZCPJ-IBGZPJMESA-N 462.015 3.519 0 40 JHAB Cc1ccc([C@@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1 12817276 XGAXHPBVKJSBIN-DEOSSOPVSA-N 450.560 3.535 0 40 JHAB CC(=O)N(c1nc(COC(=O)c2cccc(N3CCCS3(=O)=O)c2)cs1)c1ccccc1F 12891379 ZNPREAHLXSACMD-UHFFFAOYSA-N 489.550 3.864 0 40 JHAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(NC(C)=O)ccc1OC)C2=O 12908962 BVJNRIFFASUXSL-UHFFFAOYSA-N 458.559 3.509 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1c(C)nn(-c2ccccc2)c1C 12920884 YQNPRHWVHXQEIU-UHFFFAOYSA-N 498.425 3.747 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CN[C@H](c3ccccc3)c3cccs3)CC2)cc1 13000005 OUOGPLKXOUFCQB-AREMUKBSSA-N 462.619 3.518 0 40 JHAB C[C@H]1CCc2ccccc2N1CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 13040597 BRUNSLYEGSRDLV-AKGOGDBKSA-N 453.539 3.820 0 40 JHAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496011 HUKWINWUURCIAM-HSZRJFAPSA-N 478.572 3.655 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2C)cc1 13501302 GNQWHEDXDNOGME-UHFFFAOYSA-N 474.561 3.775 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc1OC 13567572 QGQFORFDSNGUJO-OAHLLOKOSA-N 474.307 3.806 0 40 JHAB Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3ccccc3)c3nc4ccccc4nc23)cc1 13751854 JPRKBWQFBYFRBX-UHFFFAOYSA-N 457.515 3.692 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccccc1O 13957405 ZGPXFLLQIHAZAN-UHFFFAOYSA-N 466.567 3.558 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nn(CN(Cc3ccccc3F)C3CC3)c(=S)n2c1 14201605 WUYCYAFIHBDMGD-UHFFFAOYSA-N 463.604 3.657 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)no2)ccc1OCC(=O)Nc1ccc(F)cc1 14633905 MDFULRQNXMGSAS-UHFFFAOYSA-N 499.495 3.933 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)Cc1cccs1 15450889 LKZBISCMYBBKAB-UHFFFAOYSA-N 465.641 3.780 0 40 JHAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)n1 16751595 WXTYVRIHNIIXMN-UHFFFAOYSA-N 490.419 3.973 0 40 JHAB COc1cccc(Cn2c(=O)n(CCCCC(=O)NC3CCCCC3)c(=O)c3ccccc32)c1 16840252 IWGFAOWKTQNEGZ-UHFFFAOYSA-N 463.578 3.839 0 40 JHAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cccc(NC(=O)c2cccs2)c1 18046954 LRENHRAOOZWXRH-NRFANRHFSA-N 453.539 3.943 0 40 JHAB COc1cc(CCNC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)ccc1OC(F)F 18204988 AQHQLPHFIWDZPD-GOSISDBHSA-N 460.477 3.666 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)C1=O 18415731 LBIOPPMIQSEUAR-OZXSUGGESA-N 465.550 3.519 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19237011 RXMMEWSBLGJVDU-ZTVFFDQVSA-N 482.536 3.716 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(C)cc2)cc1 19898451 DBJPXOKGHHPBBA-QHCPKHFHSA-N 459.502 3.765 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1 20021838 GCIQQZNSGRZULU-INIZCTEOSA-N 481.412 3.798 0 40 JHAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)ccc2s1 20024787 SUXNPFWQSMHWJC-UHFFFAOYSA-N 474.560 3.733 0 40 JHAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 20105357 VAOJGFIRAIRVEE-UHFFFAOYSA-N 468.978 3.736 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)ccc1Cl 20112263 WLPMQLQNFRZOMD-LBPRGKRZSA-N 489.377 3.972 0 40 JHAB COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCc5ccccn5)cc4)c(=S)[nH]c3c2c1 20331170 KRQUKVGSWNGGCP-UHFFFAOYSA-N 471.542 3.922 0 40 JHAB Nc1nc(N2CCCCC2)nc2c1[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 20635654 ROLMDOKYJMQTOT-IBGZPJMESA-N 458.522 3.906 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cc(OC)c(OC)c(OC)c2)n2c1nc1ccccc12 20638300 AIVUMHNKDQSQME-FGZHOGPDSA-N 481.549 3.978 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1 21231165 CTMDTBMVFSGLOA-INIZCTEOSA-N 485.635 3.951 0 40 JHAB CN(C(=O)COC(=O)Cc1ccc2c(c1)OCCO2)[C@]1(c2ccccc2Cl)CCCCC1=O 21736109 KUAOSFYTQKASTH-VWLOTQADSA-N 471.937 3.694 0 40 JHAB CCc1ccc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)cc1 21797136 UDNRAJHXMGVRRY-UHFFFAOYSA-N 475.549 3.939 0 40 JHAB CC(C)(Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 23122940 KXTHEKJXRVFVJV-UHFFFAOYSA-N 474.476 3.535 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1 23968431 SEHJBXYKYMBTMR-RUZDIDTESA-N 455.562 3.591 0 40 JHAB CCOC(=O)C1CCN(C(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)CC1 25398115 YXMKESMKRJYUGP-UHFFFAOYSA-N 469.465 3.905 0 40 JHAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(Br)c2)CC1 32127853 CIKWYSJHEVQREU-UHFFFAOYSA-N 489.439 3.881 0 40 JHAB CCCCN(C(=O)CCCSc1ncnc2sccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O 32809559 QJVMRFJVONNAES-UHFFFAOYSA-N 490.655 3.629 0 40 JHAB COc1cc(C(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc(OC)c1OC 33067860 BKNOIXORKNOXRQ-UHFFFAOYSA-N 475.501 3.860 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4ccccc4C#N)c3)C2=O)o1 33745142 UCEYZNQJXTYOFG-MTJSOVHGSA-N 457.442 3.610 0 40 JHAB CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OCC 35066406 MFPMFJUIMILCNQ-GJYPPUQNSA-N 458.458 3.649 0 40 JHAB O=c1c2nnn(Cc3ccccc3)c2ncn1Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1 38486655 FCDCJZQERIIRBO-UHFFFAOYSA-N 491.511 3.714 0 40 JHAB COc1cc(OC)cc(-c2nn(CN3CCC[C@H](C(=O)Nc4ccccn4)C3)c(=S)o2)c1 40149170 QJPFXLUPSWILEV-HNNXBMFYSA-N 455.540 3.593 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccsc3c(=O)n2CCOC)c1 57425890 TZMZQUGUFHYMQR-UHFFFAOYSA-N 463.581 3.633 0 40 JHAB Cc1cc(F)ccc1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472992 LZNVWJYNFRYIDV-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB COC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 62566530 LIZVGWOIXVZWLU-NRFANRHFSA-N 477.517 3.862 0 40 JHAB CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)C1 62575400 JADSVPVEQUWCLX-XHCCPWGMSA-N 498.624 3.529 0 40 JHAB COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1F 67219567 CTAWGVFJKMJOSY-UHFFFAOYSA-N 483.477 3.645 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)N[C@H]1CCc2ccccc21 67292078 LHUMMOZVKFMFNN-QHCPKHFHSA-N 479.536 3.956 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301374 PVBREABIMGBOSV-UHFFFAOYSA-N 475.467 3.728 0 40 JHAB CCOc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5)c(=O)[nH]c4c3)n2)cc1OC 85601853 KHWCBQZUAMPIBU-UHFFFAOYSA-N 470.485 3.862 0 40 JHAB O=C1[C@@H]2C[C@@H](CN2Cc2ncc[nH]2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111965 FIGPICPQGDPKGY-HKUYNNGSSA-N 458.440 3.877 0 40 JHAB biogenic,in-vitro Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)cc1 101467065 ZCCFFTOJSXUOFS-GIHONLOASA-N 460.530 3.879 0 40 JHAB COc1cccc(N2C(=O)C[C@@H](N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)C2=O)c1 101547253 BBKGVAFAODUQFR-HXUWFJFHSA-N 459.424 3.765 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 107075679 UIKXFXIXUUZOKJ-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222724081 DPFPUGIVATYYKZ-UHFFFAOYSA-N 491.013 3.574 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1 222927119 MJKDIPBLULWFJI-UHFFFAOYSA-N 474.579 3.618 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223148057 JSRFHHWANSXGOK-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)o1 223201052 YFMKRIWHIOVXQJ-ZEQRLZLVSA-N 492.601 3.735 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223588555 ILCDCPJDXPZTST-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(F)cc1)S(C)(=O)=O 223707310 JWPKNWMKZYQEFT-FQEVSTJZSA-N 450.576 3.863 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 223718068 NWBFVRWAGJDLPB-UHFFFAOYSA-N 484.574 3.993 0 40 JHAB O=C(CSCc1cccc(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224355737 ICSHZDVFWSKBDP-UHFFFAOYSA-N 483.055 3.943 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 224593121 RXSQBONBXQRKPA-VWLOTQADSA-N 484.593 3.957 0 40 JHAB CCc1cccc(CC)c1N(CCCC(=O)NCCOc1ccc(OC)cc1)S(C)(=O)=O 224827937 QJTUGLMZPLNDFP-UHFFFAOYSA-N 462.612 3.561 0 40 JHAB CSc1ccccc1N(CCCC(=O)NCCOc1ccc(C)cc1C)S(C)(=O)=O 224880113 UQSYQCLPKNLMCA-UHFFFAOYSA-N 450.626 3.767 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1OC 225288370 RWJSCONWSDCZDY-GOTSBHOMSA-N 465.579 3.797 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cccc(C(F)(F)F)c2O3)cc1 225827627 BANRWTDVHAANHU-UHFFFAOYSA-N 455.454 3.903 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242750526 ZQMRKJPOIJTHCF-KNKQGSTJSA-N 450.988 3.810 0 40 JHAB Cc1ccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)s1 257265325 LYFHWHGCEHEOHM-DEOSSOPVSA-N 478.058 3.524 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1C 408561207 RGVPVBGBHXHALA-UHFFFAOYSA-N 479.602 3.762 0 40 JHAB CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCCOc2ccccc2Cl)c2ccccc12 408565580 CKPWGCQQLWHHHG-UHFFFAOYSA-N 455.942 3.541 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1NC(=O)c1ccc(Cl)cc1 408594933 PYGLMFWBFVFILA-UHFFFAOYSA-N 462.959 3.556 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1 408660017 KMZPOCLIGIASQZ-VZPUWSDOSA-N 462.502 3.582 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c(C)c2)CC1=O 408670509 SMLVPRAIKFTDNV-PFBKUSTMSA-N 472.541 3.964 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cccc(Cl)c2)cc1 409025471 RPCHYAOGCMWHLQ-UHFFFAOYSA-N 457.939 3.581 0 40 JHAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409153990 JHESCVZNONFTJV-UHFFFAOYSA-N 459.959 3.621 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 915022 DIAGFAPDVXFWPL-JOCHJYFZSA-N 498.601 3.692 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 926186 ALJKIYVDXXMDEZ-UHFFFAOYSA-N 494.555 3.802 0 40 JHAB Cc1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)cc1 1221414 VXOLBBLHGIXCKJ-UHFFFAOYSA-N 454.943 3.809 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1Cl 1325716 VFBMIKGKJIZXDL-UHFFFAOYSA-N 482.997 3.999 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 1325718 JXGOVRILXHWVMK-UHFFFAOYSA-N 498.996 3.699 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)c(C)cc4o3)cc2)n1 2218703 AFQIMJSOHYYPNA-UHFFFAOYSA-N 484.921 3.906 0 40 JHAB COc1ccc(CCN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 2426584 HXAPFGKTJVDDBD-UHFFFAOYSA-N 452.561 3.915 0 40 JHAB O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1 2662749 CWNQOZKLNDHNDS-UHFFFAOYSA-N 483.902 3.815 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3c(c2=O)SCC3)cc1 2719905 DODFVKRHZGSQBN-UHFFFAOYSA-N 467.616 3.730 0 40 JHAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccccc2)nc2ccccc12 3249632 ZMWMBBFDNBSVLM-UHFFFAOYSA-N 469.497 3.636 0 40 JHAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 3319157 CGRJBTKYYQOTHX-UHFFFAOYSA-N 472.950 3.985 0 40 JHAB CCn1nc(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c2ccccc2c1=O 3421496 XDBVIJGEQXPMCB-SFHVURJKSA-N 498.539 3.703 0 40 JHAB COc1ccc(CNC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1 8589769 XYSCAAACGWVGTI-UHFFFAOYSA-N 467.595 3.800 0 40 JHAB CCOC(=S)SCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C1C(=O)CC(C)(C)CC1=O 8683370 HUAUMGSHOHXIJU-JOCHJYFZSA-N 493.647 3.759 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)ccc21 8707415 NKPRMHSCIOKWFX-GOSISDBHSA-N 491.617 3.685 0 40 JHAB O=C1c2ccccc2C(=O)N1CCCOc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1 8762567 VONVUORSEHSBIK-UHFFFAOYSA-N 484.508 3.817 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2nc3ccccc3s2)CC1 8879797 ZXXOVTOAKJLKTE-UHFFFAOYSA-N 484.647 3.823 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2N)cc1OC 8882036 JURAXYCIKGPDFU-LLVKDONJSA-N 482.393 3.952 0 40 JHAB CNC(=O)NC(=O)[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1ccccc1 9126166 CCFRWBNOKILOST-KBXCAEBGSA-N 473.002 3.832 0 40 JHAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9128144 ORYCDWTUZYADCY-UHFFFAOYSA-N 482.533 3.859 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9253245 BOMQOQZAXBLLAJ-RUZDIDTESA-N 499.677 3.903 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9285637 YUEUXPWIDKQHSU-UHFFFAOYSA-N 488.997 3.910 0 40 JHAB CCc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)n1 9353484 OVEFMPALIBCQEH-SANMLTNESA-N 467.533 3.880 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@@H]3COc4ccccc4O3)o2)cc1 9427998 VVZZHFPOYIPRAX-FQEVSTJZSA-N 486.550 3.645 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnc(-c2ccco2)o1 9465187 JTOPFHCRDUSYHW-UHFFFAOYSA-N 492.579 3.634 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SC[C@H]3CCCCO3)n2C2CCCC2)c1)N1CCOCC1 9539442 AGPWIBLIWAZMAK-HXUWFJFHSA-N 492.667 3.742 0 40 JHAB CN1CCCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2nc3ccccc3nc21 9582404 UXZILRQLDHVQRH-UHFFFAOYSA-N 463.497 3.917 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nnc(C)n1C1CC1 9595149 DWENWQKIIXEMCX-UHFFFAOYSA-N 467.551 3.922 0 40 JHAB C[C@@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1-c1ccc(F)cc1)N(C)C 9713698 AATHJKFTDAPNQH-CVEARBPZSA-N 482.585 3.885 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c(=O)c12 9782286 CPLJAPQRBDKSTC-UHFFFAOYSA-N 479.583 3.638 0 40 JHAB COc1cccc(N2C(=O)C[C@@H](N3CCC(C4CCN(C(=O)c5ccccc5)CC4)CC3)C2=O)c1 9934066 UKWLGNGUUGRADO-RUZDIDTESA-N 475.589 3.592 0 40 JHAB Cc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCCCC1 9988169 DSPNAENWMJFIHV-UHFFFAOYSA-N 482.961 3.687 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(Br)c1 11073946 RZQJAAYZAIQTFH-HOTGVXAUSA-N 487.398 3.780 0 40 JHAB CCCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914031 HZCCCBUJWNKZKT-OAHLLOKOSA-N 456.358 3.660 0 40 JHAB COc1cccc2[nH]c(C(=O)NCCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 12324880 VGZOWJGFVZWWEI-UHFFFAOYSA-N 454.958 3.689 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12477935 TWXYWJUYEKLITB-JOCHJYFZSA-N 494.527 3.658 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 12487544 KKNDDCDKEZEZOB-RUZDIDTESA-N 487.512 3.702 0 40 JHAB Cc1cc(-c2nnc(CSc3nnc(N4CCOCC4)n3-c3ccccc3C)o2)c(C)o1 12533218 DIQRFMNTZATZSI-UHFFFAOYSA-N 452.540 3.964 0 40 JHAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 12580772 SBUIQRHAYBQHDQ-HHHXNRCGSA-N 479.584 3.832 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 12629861 HQDQPBURSGONFE-SFHVURJKSA-N 451.596 3.548 0 40 JHAB C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(-c2ccccc2)cc1 12683344 SJAOWXVYCVZKOS-GOSISDBHSA-N 466.559 3.671 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)cc(C)c3cnn(C(C)C)c32)cc1S(=O)(=O)N1CCCCCC1 12792745 ZKPRMHHNDFMOKY-UHFFFAOYSA-N 499.637 3.599 0 40 JHAB CN1C(=O)[C@@H](C(c2ccc(F)c(F)c2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12822469 DAIMXBDQTQXNJI-GOTSBHOMSA-N 474.463 3.999 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 13014069 RLDBZTBCJRVOJI-UHFFFAOYSA-N 482.896 3.708 0 40 JHAB COc1cc(OC)c(OC)cc1CNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 13108185 IADMGYFTTGAUNR-UHFFFAOYSA-N 462.502 3.558 0 40 JHAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(c5ccccn5)CC4)o3)cc2C1 13127120 GDCZNYKWQBEXNQ-OAHLLOKOSA-N 455.609 3.759 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCC(C(=O)O)CC3)n2C2CCCCC2)cc1OC 13416821 MBTBSKAAKBVEJA-UHFFFAOYSA-N 488.610 3.883 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccccc1OC)N1CCN(c2ccccc2OC)CC1 13504157 ISZJBCFWFUSWTD-QHCPKHFHSA-N 450.587 3.747 0 40 JHAB COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cc(C(=O)O)ccc2OC)c1 13575849 PYJGPYRDNGPSIU-QNGOZBTKSA-N 476.485 3.820 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13686022 BAXGOVQMWKILML-LJQANCHMSA-N 451.976 3.663 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc(OC)c1OC 13944336 HIUBWZFXDYHREL-ZDUSSCGKSA-N 488.953 3.990 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(F)ccc1Br 14245992 MBEDYVIHRZLXAK-UHFFFAOYSA-N 455.349 3.693 0 40 JHAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3C)cc2C1 14252150 FWULYKRSWPBFBG-MRXNPFEDSA-N 499.662 3.728 0 40 JHAB Cc1cc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)ccc1Cl 15019061 BKEJDGFRPPBZLR-AWEZNQCLSA-N 471.970 3.994 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)cc(C)c1 15019812 OYRSBRZCROGCHC-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB COc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)cc(OC)c1 15783348 PVIMBIKSDPTRJE-HXUWFJFHSA-N 452.536 3.690 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)oc2c1C 15831277 QSPATCIXPZJPCE-SFHVURJKSA-N 459.951 3.893 0 40 JHAB O=C(CCSc1ncnc2nc[nH]c12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16477742 FGXQKYASIHNAMH-UHFFFAOYSA-N 458.591 3.769 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c1 17010651 WPRNTSWNKNDVIJ-UHFFFAOYSA-N 472.998 3.693 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)cc1 17702360 KGEPQIWEZWHLDR-JOCHJYFZSA-N 453.564 3.956 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)no2)cc1F 17994790 XSRUIQMXFOKBGM-IYBDPMFKSA-N 473.526 3.839 0 40 JHAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)cnc12 19675197 GLWGFKGQRZSMSM-UHFFFAOYSA-N 464.547 3.802 0 40 JHAB CCN(CC)c1ccc2[nH]c(C)c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2c1 19793496 OZEJOWKGAJTHMS-UHFFFAOYSA-N 462.594 3.729 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008327 FPDNHLKROIDSOA-HTAPYJJXSA-N 456.539 3.601 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20009202 AZKQYOLDIHLHFX-CYFREDJKSA-N 482.602 3.779 0 40 JHAB CC(=O)N(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(C(=O)O)c1 20096169 XQZFMJNHUWOBMV-MQSUGXTHSA-N 466.493 3.587 0 40 JHAB CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2c1 20411907 RHJWGMBBGCKOEM-UHFFFAOYSA-N 457.533 3.760 0 40 JHAB O=C(NCc1ccccc1-n1ccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 20456392 LUXKSXVPBQMNSJ-UHFFFAOYSA-N 458.971 3.630 0 40 JHAB C[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 20644054 OGXHGKWODOUXIS-INIZCTEOSA-N 471.026 3.991 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232685 DXFUHXZAWGTEFM-UHFFFAOYSA-N 486.521 3.596 0 40 JHAB O=C(CSc1ncc2ccccn12)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26371695 UOCSVTAHBBSNRG-UHFFFAOYSA-N 455.893 3.842 0 40 JHAB C[C@]1(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1(Cl)Cl 26984092 NSXVQWFSORUNST-CQSZACIVSA-N 479.735 3.776 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640173 XYPOYJJTUHAIBV-PKOBYXMFSA-N 464.012 3.670 0 40 JHAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 32674383 BSZVIHHTQZVEBD-ZCJCHGKESA-N 485.644 3.672 0 40 JHAB COc1cn(-c2ccccc2)nc1C(=O)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 32931139 BCCCLLLTKXAZMX-IBGZPJMESA-N 472.467 3.993 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1 32975848 ROCSCUBVYUOGDZ-INIZCTEOSA-N 465.597 3.988 0 40 JHAB O=C(CSc1nnc2n(C[C@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc2c(c1)CCC2 35532555 NBSNKFZUKBLKRI-QGZVFWFLSA-N 481.603 3.504 0 40 JHAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)NC[C@@H](C)Cn1nc(C(F)(F)F)cc1C1CC1 36615226 XKKYHFXKQVTGAW-SECBINFHSA-N 455.453 3.602 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(CC(=O)N3CCC(C)CC3)c12 39556844 OASZGVXUKUMGNX-STZFKDTASA-N 452.624 3.882 0 40 JHAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 40148881 VMRBSJOOJGQZCB-DEOSSOPVSA-N 474.948 3.683 0 40 JHAB CCc1nc2ccccc2n1CC(=O)N[C@H](CC)Cn1nc(-c2ccc(F)c(F)c2)ccc1=O 57730922 WMXUOSZMZOMNMA-QGZVFWFLSA-N 465.504 3.696 0 40 JHAB O=C(COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCC(F)(F)F 58140341 LUWXWKULSXHDKZ-QFIPXVFZSA-N 469.935 3.742 0 40 JHAB COc1ccccc1Oc1ccc(N[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 62420635 YKZNABXWPZYHNP-HXUWFJFHSA-N 495.601 3.821 0 40 JHAB CN1CCN(Cc2ccccc2CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)CC1 65614789 YESOVLCCPUXNQC-QHCPKHFHSA-N 489.447 3.662 0 40 JHAB COc1ccc(Cn2ncc(C)c2NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1OC 84265414 MZCHGQDGSVRVLI-UHFFFAOYSA-N 480.546 3.705 0 40 JHAB COc1cc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc(Cl)c1OC(C)C 89887933 FWFLFPZCKLARQZ-UHFFFAOYSA-N 469.943 3.571 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)NCc1cccnc1)CC2 95471278 MZGBFHBKCBMYCX-NSYGIPOTSA-N 492.551 3.600 0 40 JHAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccc(OC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)cc1)OC2=O 100277737 BVAAWLQMZIAJPK-POTDNYQPSA-N 469.534 3.774 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2CC)cc1 101164411 MGHCVBNXOWSZLW-INIZCTEOSA-N 453.568 3.919 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 197585606 BPGFFIUZPUIEFL-UHFFFAOYSA-N 458.923 3.945 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1 210867485 IDKVMCTVXYVDNU-QFVBLGFASA-N 496.032 3.766 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 222700212 QTLABNARYWYVJC-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc2c(c1)OCCO2 222745329 RGZGJUWMWSZNMY-MRXNPFEDSA-N 482.583 3.922 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c1 223250449 OIRJYISIYOHGGY-DHIUTWEWSA-N 463.607 3.583 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 223565844 VZGVTIYNLUVWKG-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB CC(C)Oc1cccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c1 223630561 MIWNUXCAKQACCW-UHFFFAOYSA-N 456.564 3.588 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 223787582 HNDNCZKZKWGEJJ-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)sc2c1CCCC2 224244428 MYMBVQAVLKKPLS-UHFFFAOYSA-N 460.577 3.513 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 224555582 NWKDIFCYOXIPPM-VWLOTQADSA-N 484.593 3.957 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224622124 AFKOEHIIPMIGJS-XMMPIXPASA-N 477.605 3.951 0 40 JHAB CCc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1 224990398 MFDOVBANUQRAAI-UHFFFAOYSA-N 479.602 3.920 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225173246 VGLQXFXMCRHRCR-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C)cc1C 225354272 SYYXTCYNTYGIAG-NRFANRHFSA-N 460.596 3.888 0 40 JHAB CC[C@H](C(=O)Nc1nnc(SC)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225835513 DZXAYBWACGACDH-LLVKDONJSA-N 455.414 3.750 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2)cs1 226088257 ICMJEWVXJWTFCJ-QGZVFWFLSA-N 486.619 3.900 0 40 JHAB 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 253407511 WNQOJADRYQERDA-BDBVOHQSSA-N 457.567 3.728 0 40 JHAB biogenic,in-vitro O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3cccc(F)c3)N2C(=O)c2cc(O)nc(-c3ccccc3)n2)N1 257209646 BRHQCUFIBXNJLA-FUPPJEDESA-N 474.536 3.873 0 40 JHAB Cc1cc2ncn(CCC(=O)N3CCCC[C@@H]3C3CCN(CC(=O)N4CCCC4)CC3)c2cc1C 257210017 BSUBPOLMHMCLNS-RUZDIDTESA-N 479.669 3.759 0 40 JHAB CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2ccccc2Nc2ccccc2)c1 257227615 FQDOZBQWRHRWSG-VWLOTQADSA-N 456.546 3.835 0 40 JHAB Cc1nc(NC(=O)CN2CCO[C@@H](c3cc(CCOc4ccc(Cl)cc4)n(C)n3)C2)sc1C 257249700 JJJXTPBYSDTNDT-OAQYLSRUSA-N 490.029 3.780 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 261051271 MBRFPIWMQQOBRN-LJQANCHMSA-N 491.629 3.541 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCc1ccccn1 408597232 YBGSOUJRPOANBH-UHFFFAOYSA-N 471.966 3.572 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408638072 BAPQQLCWASMXCX-NXEUSJOTSA-N 478.932 3.834 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)CCCC4=O)c(C)c3)CC2=O)cc1Cl 408646767 WIFGIRRQSLICMW-INIZCTEOSA-N 454.910 3.959 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408674507 ZWBGFQVRQSIQGU-SESVDKBCSA-N 488.540 3.808 0 40 JHAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccnc5)c(=O)n42)c2ccccc2CC3)cc1 408757928 SLNBLAUFRBMWLU-LWUPDDLQSA-N 451.551 3.722 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O)Nc1ccccc1N1CCOCC1 409203514 YLMYWBBLHGBQMW-XDHOZWIPSA-N 473.938 3.557 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3c(C)noc3C)CCO2)C1=O 643555878 GPQXKGYYINJHSN-HHHXNRCGSA-N 483.609 3.937 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(CCCc3ccccc3)Cc3ccccc31)N2S(C)(=O)=O 2037949722 UQROXBQHFPIVGM-RPBOFIJWSA-N 469.651 3.671 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCCC1 793060 PKAYIMFKXBPNFM-UHFFFAOYSA-N 470.332 3.636 0 40 JHAB CCC(C)(C)n1nnnc1CN(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 927519 UENFCVIHUWKQBK-UHFFFAOYSA-N 460.582 3.913 0 40 JHAB COc1ccccc1NC(=O)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335976 RBWHQFHZKDLEKO-UHFFFAOYSA-N 472.501 3.937 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1339293 JOBMWSIEZZQWPQ-XMMPIXPASA-N 473.464 3.847 0 40 JHAB C[C@@](O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 1391958 VPBGAJIPGACAOS-MRXNPFEDSA-N 455.376 3.888 0 40 JHAB CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CCCC2 2153481 OPECUGOITRWSNU-GJZGRUSLSA-N 457.621 3.781 0 40 JHAB biogenic COc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(OC)cc3c2=O)cc1 2688518 RLWXUTIQCZOEBR-UHFFFAOYSA-N 472.497 3.897 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCCC(c2ccccc2)c2ccccc2)cc1 3429424 RPPIUVFRUOWJCD-UHFFFAOYSA-N 464.587 3.848 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)c1 6073862 PLLUILKSYSWEPW-UHFFFAOYSA-N 452.565 3.907 0 40 JHAB O=C(NCc1cn2ccccc2n1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 8724470 YUUCLTBLTSSXGV-UHFFFAOYSA-N 466.950 3.669 0 40 JHAB CC[C@@H](C)Cc1c(C)sc2nc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c12 8982779 GSPUTXDYGVSSAU-DGCLKSJQSA-N 494.664 3.648 0 40 JHAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4cnnn4)cc3)[C@@H]2c2ccccc2)cc1 9252874 WZBHEOCKNZPBCB-NOZRDPDXSA-N 468.517 3.794 0 40 JHAB CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1 9295481 KEWQJBMVHSUXDM-ODFZLOHPSA-N 462.571 3.587 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)N[C@@H](C)c1ccccc1 9338593 XSJRRGWLWCVWSV-IBGZPJMESA-N 459.612 3.938 0 40 JHAB COc1ccccc1Cn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2nccnc2c1=O 9405260 OBZXJUGDSXBOLW-UHFFFAOYSA-N 461.547 3.591 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)c1 9412653 IBXIFAREFXOACJ-HOTGVXAUSA-N 470.551 3.664 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc2N1 9454145 VEAZNPQZKFSDGC-QGZVFWFLSA-N 468.510 3.569 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nnc(-c2ccc(F)cc2)o1 9460335 HHUIQCJLFIVXQT-HNNXBMFYSA-N 459.499 3.968 0 40 JHAB COc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1S(=O)(=O)NC1CCCC1 9594699 LJISCQXUYSSPDD-UHFFFAOYSA-N 459.593 3.798 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 9631393 DIKKXPZDVXMFEU-CQSZACIVSA-N 458.565 3.703 0 40 JHAB Cc1cc2nnc(SCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)n2c2ccccc12 9634981 VNCRDTLZCCYSNS-GOSISDBHSA-N 472.636 3.631 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc(OC)c1OC 9639762 BLRCYRXQIQRYIU-AZWQULSGSA-N 478.339 3.909 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)n2N)c(OC)c1 9704170 UHEBQPBOIGWXFQ-OAHLLOKOSA-N 467.595 3.524 0 40 JHAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9910001 HZWAIQHTDNFAPK-JOCHJYFZSA-N 482.558 3.897 0 40 JHAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)nnc1C1CC1 9950451 VHCSPISFQUIOJY-UHFFFAOYSA-N 484.047 3.734 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCc2ccccc21 10449585 HRMYGSGBTJYOCW-UHFFFAOYSA-N 482.533 3.772 0 40 JHAB COc1cccc(CNC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(C)cc4)no3)c2=O)c1 12414981 TVUBXKITBDZCRN-UHFFFAOYSA-N 458.518 3.816 0 40 JHAB Cc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487029 DGRCFTKYOFNIAJ-AREMUKBSSA-N 485.540 3.997 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)CC2)cc1 12601664 ZHIXCCLZRSUMBI-XMMPIXPASA-N 498.624 3.989 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4cccc(I)c4)CC3)n2)cc1 12759694 GMMSLAJDTJSLJO-UHFFFAOYSA-N 488.329 3.608 0 40 JHAB COc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 12764457 YWKWSAPNPRZATO-NHCUHLMSSA-N 499.677 3.756 0 40 JHAB COc1ccc(NC(=O)COCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCCC1 12868438 UEEXFNYFPXULJW-UHFFFAOYSA-N 475.592 3.635 0 40 JHAB O=C(NCc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12987418 UNRLGPZKJYDXAJ-UHFFFAOYSA-N 498.523 3.584 0 40 JHAB O=C(CSc1nc2cc(C(=O)O)ccc2c(=O)n1CCc1ccccc1)NC1CCCCC1 13045155 FBIORXPBEDJZQY-UHFFFAOYSA-N 465.575 3.878 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(OC)c3)CC2)cc1 13069241 LMMZILVSFXCEPF-RTBURBONSA-N 459.612 3.542 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13150861 WIUPSEURTMOVOL-DEOSSOPVSA-N 492.601 3.715 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)c1 13501651 JRWNVWIWDXKMJK-UHFFFAOYSA-N 454.527 3.659 0 40 JHAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC 13504047 DEIBBAAPOROGQK-QFIPXVFZSA-N 484.576 3.505 0 40 JHAB CCc1c(C)sc(N[C@@](NC(=O)CCc2ccccc2)(C(=O)OC)C(F)(F)F)c1C(=O)OC 13583030 PILLQUQRHVYFRP-NRFANRHFSA-N 486.512 3.998 0 40 JHAB O=C(NCCSCc1ccccc1F)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 13649563 YGYQXIPDYQMDAG-HSZRJFAPSA-N 486.590 3.832 0 40 JHAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(S(N)(=O)=O)cc1 14278691 WAATYNJDUAKYBU-FARCUNLSSA-N 490.173 3.520 0 40 JHAB C[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15155917 WSDQXCMHNHEZLJ-AWEZNQCLSA-N 468.934 3.838 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCCOc1ccc(C(C)(C)C)cc1 16091216 SYZYFMPLEITIAM-OAQYLSRUSA-N 475.655 3.975 0 40 JHAB O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCCc1ccc(F)cc1 16848446 PHCWSEJMHSEASD-UHFFFAOYSA-N 451.520 3.514 0 40 JHAB Cc1cc(NC(=O)Cc2cccs2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135716 GYMVJYROHDVJAD-UHFFFAOYSA-N 459.535 3.875 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 19898814 SMOYPDJRLKGPNK-JOCHJYFZSA-N 475.476 3.999 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)cc1Cl 20014367 OWGGZJGRPYJQJC-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB CCOC(=O)[C@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20057810 KHMVVUUCVUWKIA-ZDUSSCGKSA-N 458.609 3.999 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)sc2c1CCCC2 20106740 DOJDDOPRCRQRPZ-UHFFFAOYSA-N 478.592 3.740 0 40 JHAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1ccc(CN2CCOCC2)cc1 20590752 DPEZCZLFEBRGQE-UHFFFAOYSA-N 468.937 3.785 0 40 JHAB CCn1c(CSc2nc3ccccc3s2)nnc1S[C@@H](C(=O)NC(N)=O)C(C)C 21230617 SMMXMSLHABVWFK-CQSZACIVSA-N 450.615 3.512 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)[C@@H]1c1ccc(OC)cc1 21431137 QMZGLHOMKDUXGX-UGKGYDQZSA-N 469.563 3.588 0 40 JHAB COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)c1 22745453 WOSFTTUVLJNXNC-MFUBYVTQSA-N 487.581 3.677 0 40 JHAB Fc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1 22929900 XMJKKQGPXNGGJC-SANMLTNESA-N 456.569 3.962 0 40 JHAB COc1cccc(Cc2cnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)s2)c1 23491646 VGQPBHGAAINBQE-HXUWFJFHSA-N 475.567 3.673 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)NCC3(NC(=O)OC(C)(C)C)CCCCCC3)cnc12 24495816 IIPLYHMWWOFSSE-UHFFFAOYSA-N 456.587 3.829 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)c(=O)c12 28139497 GNGPRGKQKCFRKK-UHFFFAOYSA-N 481.599 3.503 0 40 JHAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 28924499 GRBVGZRVHSUAGW-SANMLTNESA-N 451.530 3.876 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 32853780 FVYDGDIJFJEOHO-RUZDIDTESA-N 450.579 3.769 0 40 JHAB COc1cccc([C@H](CNC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)N2CCCC2)c1 32988480 SSXPPNDAKAXHMC-QHCPKHFHSA-N 473.639 3.647 0 40 JHAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc(Br)cc4)c3)n2)cc1 33293154 BNDZCCDYJRJAKQ-UHFFFAOYSA-N 481.306 3.975 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3ccc(C)cc3)C2=O)o1 33644137 LJOOHCHPECSREV-NDENLUEZSA-N 491.456 3.955 0 40 JHAB O=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1 35509710 SEHDXYHILAWFPO-UHFFFAOYSA-N 480.981 3.821 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 36185120 FJHHWVICSUALJW-MZKRTTBSSA-N 485.650 3.720 0 40 JHAB COc1ccc(-c2cc3c(O)nnc(SCc4nc(-c5ccccc5OC)no4)n3n2)cc1OC 38655093 VLZFPLWHRTXCAC-UHFFFAOYSA-N 492.517 3.865 0 40 JHAB COc1ccccc1NC(=O)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 43962144 VSKCMAXTKRYPTJ-UHFFFAOYSA-N 471.501 3.936 0 40 JHAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(OC)c(OC)c1 46027687 NWNAWWDKYYENFA-UHFFFAOYSA-N 483.590 3.707 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357940 JESAHVQTFCNIDF-UHFFFAOYSA-N 481.911 3.960 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3cccc(OC)c3)n(Cc3ccc(C)cc3)c(=O)c21 64817151 FAJCGQIKZJJWGN-UHFFFAOYSA-N 491.617 3.695 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)S/C(=C/c4cccs4)C3=O)c2C(N)=O)C1 65513741 NAKWBHYHVVDLPL-WWNSAXIVSA-N 461.590 3.708 0 40 JHAB COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(Br)c(C)c4)c(=O)n3c(C)n2)cc1 67226637 SDOYASZVADBKCH-UHFFFAOYSA-N 482.338 3.585 0 40 JHAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67689634 QZGOSDRYHWMAHM-OAQYLSRUSA-N 475.376 3.597 0 40 JHAB CCc1cccc(CC)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 89289545 AOQGOJSZJQNUII-UHFFFAOYSA-N 465.619 3.910 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@H]1c1ccc(OC)cc1 103828325 VJIGETJFIOFFEW-QFIPXVFZSA-N 469.563 3.913 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222404503 MNJGVFFQWZHHAX-DEOSSOPVSA-N 487.666 3.728 0 40 JHAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 222959156 PLSNJXUPBVRUFD-ZEQRLZLVSA-N 455.672 3.995 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1 223854127 VCWSHEUVYALJTQ-INIZCTEOSA-N 499.054 3.799 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 224089632 KMMYBNSBEUSRML-UHFFFAOYSA-N 483.005 3.833 0 40 JHAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccccc1 224358198 LLMGJDAQIBJRMN-INIZCTEOSA-N 452.979 3.941 0 40 JHAB COc1cccc(-c2noc(CNC(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)c1 224368667 FNLQZMOGSDBCKJ-UHFFFAOYSA-N 492.985 3.570 0 40 JHAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224606890 FZRRTSSOYLADMW-DEOSSOPVSA-N 487.666 3.562 0 40 JHAB COc1cc(N(CCCC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)c(OC)cc1Cl 224917297 MPDJGSFCCTVBPJ-UHFFFAOYSA-N 499.029 3.715 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225011829 DEYDKIKRNDGTFN-NRFANRHFSA-N 466.003 3.668 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225142612 WGZPLJJDNFTPOS-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225537386 IVQXOGWTHUODBM-WMZHIEFXSA-N 491.629 3.622 0 40 JHAB 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JHAB COCCCN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 409245539 VJTCVKYOHOJAFM-IZZDOVSWSA-N 453.685 3.723 0 40 JHAB O=C(Nc1cccc(COc2ccc3c(c2)OCO3)c1)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 522188776 ZXRUJANTXNUUTF-OAQYLSRUSA-N 488.496 3.966 0 40 JHAB O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)Cc3ccccc3)CC1)C(=O)N2 585113207 CZLCTHPAKWEFDZ-AREMUKBSSA-N 468.557 3.529 0 40 JHAB Cn1c(=O)n(CCOc2ccc(CN3CCC[C@](O)(COc4ccccc4)C3)cc2)c2ccccc21 585273782 QURKMBZFOLFKIK-GDLZYMKVSA-N 487.600 3.825 0 40 JHAB Cc1nc(C)n(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)n1 643561679 AMUDFBYDMFHXHH-UHFFFAOYSA-N 481.641 3.596 0 40 JHAB Cc1cc(F)ccc1C(=O)N1CCC2(CC1)[C@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549167496 PLJNDMBSRDOIEP-QHCPKHFHSA-N 465.569 3.845 0 40 JHAB CC(C)=CCSc1nc2ccsc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889062023 NIJPEKYTAVLSQR-QGZVFWFLSA-N 468.604 3.635 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C)cc1 650470 BUCBFFQUFGDFOP-UHFFFAOYSA-N 458.540 3.637 0 40 JHAB 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CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)s1 9467846 YKVOTKCXHCFMMX-UHFFFAOYSA-N 490.632 3.545 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)c(C)c1 9541973 PJLBFXONIHPNRM-UHFFFAOYSA-N 451.531 3.844 0 40 JHAB CCn1c(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 9591713 KEFWNZXQBJCYIF-OAQYLSRUSA-N 484.622 3.805 0 40 JHAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9612407 GQRXITXOCGWYKD-UHFFFAOYSA-N 489.648 3.666 0 40 JHAB CCCCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9669953 WFSMOGJFMSCFMK-HXUWFJFHSA-N 458.609 3.596 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9691400 YGEUHSUZSYSUTJ-UHFFFAOYSA-N 451.523 3.662 0 40 JHAB Cc1cc(C)n(CCc2nc3c4ccccc4n(CC(=O)c4ccc(Cl)cc4)c(=O)n3n2)n1 9960269 BPSKORZSSFKGMM-UHFFFAOYSA-N 460.925 3.637 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)c(C)c1 10272753 BJPGIIHFUHFYGW-UHFFFAOYSA-N 463.968 3.604 0 40 JHAB O=C(COC(=O)c1cccc(CN2CCCC2=O)c1)Nc1ccnn1Cc1ccccc1Cl 11217077 FGRWTEXRPPRAHU-UHFFFAOYSA-N 466.925 3.503 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Br)cc2)c2cccnc2)cc1 11907054 AJXUCLDHNQUGDK-HXUWFJFHSA-N 475.364 3.798 0 40 JHAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCCN(c2ncccn2)CC1 12391339 KLJCTPRPBOWZQG-DEOSSOPVSA-N 457.534 3.875 0 40 JHAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccccn2)CC1 12414889 NBTOQKNYLVNLJK-UHFFFAOYSA-N 471.604 3.806 0 40 JHAB CCn1c(CCC(=O)N[C@H](C)c2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12578996 ASKVSZUYEJDTPI-OAHLLOKOSA-N 463.003 3.770 0 40 JHAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1=O 12692911 WXNSEUGYXANKKV-JOCHJYFZSA-N 474.439 3.617 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1cccc(F)c1 12798305 LGSSZBJVNGROPB-RUZDIDTESA-N 481.593 4.000 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3ccc(OC)c(Cl)c3)c2c1 12846009 YOGGLTDIXBNRIB-UHFFFAOYSA-N 463.943 3.885 0 40 JHAB 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COc1ccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 16043970 NOBVFAJCUSPYMP-UHFFFAOYSA-N 472.847 3.550 0 40 JHAB CCc1c(C)sc2nc(SCc3nc(N)nc(N)n3)n(-c3ccc(C)c(C)c3)c(=O)c12 17725599 KYVLHEPSCLTPBF-UHFFFAOYSA-N 453.597 3.577 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N(C)C 18011475 GKFITRGJNBKLKQ-JOCHJYFZSA-N 471.554 3.668 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc(S(C)(=O)=O)ccc3C)c2)cc1 18700656 LTBWTVQLMTZMNV-UHFFFAOYSA-N 472.588 3.784 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1[C@H]1NC(N)=Nc2nc3cc4c(cc3n21)OCCCO4 19354100 IEMCVJRLKHTGEZ-QFIPXVFZSA-N 477.956 3.809 0 40 JHAB O[C@H](COCCOc1ccc(Cl)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 19938642 MEQPDTJBUNSWGY-FQEVSTJZSA-N 458.908 3.937 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 19962114 IPPFCPORUYIXQS-QFIPXVFZSA-N 469.501 3.725 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1OC 20025148 HRSGJMAEKPOPNR-GOSISDBHSA-N 498.601 3.724 0 40 JHAB CCOc1ccc(CCC2CCN(C(=O)CNC(=O)c3ccc(OC)c(OC)c3)CC2)cc1 21073815 QJCLRGDHEHADQH-UHFFFAOYSA-N 454.567 3.704 0 40 JHAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)CC1 22610150 RZOURIMRRDRILH-FQEVSTJZSA-N 473.533 3.863 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC 22929989 SMFUVQRSYHPECJ-SANMLTNESA-N 476.625 3.583 0 40 JHAB COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3nc4n(c3=O)CCCCC4)sc2c1 22989850 QCGXXNNBPNASCK-UHFFFAOYSA-N 463.563 3.623 0 40 JHAB O=c1c2sc(-c3ccccc3)cc2nc(SC[C@H]2CCCO2)n1CCN1CCOCC1 24294889 BHLCODWGATZLEV-GOSISDBHSA-N 457.621 3.728 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)c(C)c2)CC1 25186708 UZHPWDAYCYEFIV-UHFFFAOYSA-N 467.658 3.734 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)cs1 25461564 RYIWJSRAQSRLQH-DEOSSOPVSA-N 464.522 3.614 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 25807936 ZIZPMVGKGFAVNK-XMMPIXPASA-N 496.995 3.536 0 40 JHAB COc1cc(CN(C(=O)CN2CCN(Cc3ccccc3)CC2)C2CC2)ccc1OC(F)F 26250660 PIAQHMLBXZFAFA-UHFFFAOYSA-N 459.537 3.605 0 40 JHAB CCN(CC)[C@@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)Cc1ccccc1 31657766 CKDHXTGMFIOHHL-LJQANCHMSA-N 476.547 3.762 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c(C)c1 32640014 XZLUIMSIGNEZCH-OALUTQOASA-N 464.012 3.670 0 40 JHAB O=C(CN1CCSc2ccc(Cl)cc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 32809741 ZMAGEGDGPSRKKN-UHFFFAOYSA-N 452.001 3.675 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)OCc2nc3c(C)cccc3c(=O)[nH]2)[C@@H]1c1ccc(OC)cc1 32830138 IOUVYWGOQDDEFH-YKSBVNFPSA-N 463.534 3.673 0 40 JHAB CCc1nc(C)c2c(C)c(C(=O)N(CC)CC(=O)Nc3ccc4c(c3)OCCO4)sc2n1 32903150 XNUIVQBITJAMGF-UHFFFAOYSA-N 454.552 3.743 0 40 JHAB O=C(COc1ccccc1-c1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 33674938 VXICDBYJGXJOPA-PXLXIMEGSA-N 459.527 3.980 0 40 JHAB COC(=O)COc1cc(Br)c(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC 34856776 AFDQZPVROHBTEI-UHFFFAOYSA-N 493.423 3.503 0 40 JHAB Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)NCc2ccccc2CN(C)C)c1 34889411 PWHUSGFBQMKHOR-UHFFFAOYSA-N 455.555 3.927 0 40 JHAB O=C(CN1CCN(C(=O)CCc2nc(-c3cccs3)no2)CC1)Nc1ccccc1C(F)(F)F 35400093 YWUNYFJKXJOMGY-UHFFFAOYSA-N 493.511 3.532 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@]34C=C[C@H]2O4)cc1 35485219 RWISOSJGNMQOPH-FJANVNNKSA-N 460.530 3.842 0 40 JHAB biogenic Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21 35855603 GEEXJIYBFWBDSH-ZHSNQQFMSA-N 456.329 3.733 0 40 JHAB O=C(Nc1ccc2c([C@@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)c[nH]c2c1)c1ccccc1 36366620 RQDSTNVLWHELHW-SANMLTNESA-N 483.572 3.801 0 40 JHAB COC(=O)C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1 48374412 ZPJUCUPSMHVXQM-HNNXBMFYSA-N 482.274 3.930 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(C)c1 49006644 OZRSWEKDJZEDOI-UHFFFAOYSA-N 472.480 3.916 0 40 JHAB COc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2cc(OC)c(OC)cc2OC)CC(=O)N3)c1 49543290 GAFYXKCXUIMPQM-INIZCTEOSA-N 452.463 3.684 0 40 JHAB biogenic COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(Br)c1OC(C)C 59226979 VZXXMMDCDRADLF-UHFFFAOYSA-N 451.321 3.899 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 59475264 BLKHOERUYURATK-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1 62279572 ONASUABPWMRBKL-HSZRJFAPSA-N 479.602 3.933 0 40 JHAB COc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)c(OC)c1 67235696 KFBYJKGVSWGNFE-UHFFFAOYSA-N 452.898 3.711 0 40 JHAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 138672231 FOBJQKCILSIIRA-UHFFFAOYSA-N 466.412 3.783 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222543087 MYBVWXBZRLFJQO-YADARESESA-N 493.604 3.794 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)c(Br)c1 222858662 BPSVFLYFGLPDIN-HNNXBMFYSA-N 463.372 3.562 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 223069904 YWCVOGZGPXMIHK-UHFFFAOYSA-N 478.621 3.634 0 40 JHAB Cc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223175965 KOEPLFGINUHSFY-LOSJGSFVSA-N 461.635 3.876 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 223604206 OHKPNNXMXUBHSU-IBGZPJMESA-N 488.650 3.824 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 223632920 ZSFPIDPFUAPJRR-UHFFFAOYSA-N 477.435 3.672 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224679691 CMNMPRDARXFUEK-NRFANRHFSA-N 487.666 3.828 0 40 JHAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 225085480 CSWJMMFHYHGFIV-UHFFFAOYSA-N 468.506 3.537 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225157122 FCKVUAQETLFBKO-DEOSSOPVSA-N 487.666 3.875 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)ccc21 225168149 MZILJSLWTBSDCK-UHFFFAOYSA-N 453.973 3.557 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 225555547 HGJIJKRXEKGZNA-UHFFFAOYSA-N 474.579 3.536 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc21 225730536 ODYIOYQRXMXHFT-UHFFFAOYSA-N 482.587 3.599 0 40 JHAB CC1(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(F)c3)n2)CCN(c2ncccn2)CC1 257235965 HAHGOVWSOQOROV-QHCPKHFHSA-N 460.557 3.967 0 40 JHAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408642447 DWHVWRXIIZBOCW-AYBQMASMSA-N 450.922 4.000 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc4c(cc3OCC)OCO4)C2=O)cc1 409099861 MCQRBTQEGPOWDV-KEBDBYFISA-N 470.503 3.888 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O 409103874 HLQIJBKDDTYWKA-LFYBBSHMSA-N 492.731 3.554 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cc(Br)ccc2O)C1=O)N1CCc2ccccc2C1 409381771 WDCRKYJKZBUNRK-ZDLGFXPLSA-N 473.348 3.776 0 40 JHAB CCn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)c3)nc21 504256731 XIZPLGUXHAQVLE-UHFFFAOYSA-N 468.533 3.751 0 40 JHAB Cc1cc(NC(=O)N2CC=C(c3c(C)[nH]c4ccccc34)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 518696192 VCXIRWJEHUGIAC-GOSISDBHSA-N 453.568 3.662 0 40 JHAB NC(=O)COc1cccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)c1 524729587 ZRBGJZLVVSVIIO-GOSISDBHSA-N 451.862 3.582 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1ccccc1OCC 1008067 UUTMFZORMGPCPZ-FVIVVMBBSA-N 492.597 3.596 0 40 JHAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339247 PHBSNXKMNYPVQE-AREMUKBSSA-N 499.527 3.712 0 40 JHAB C[C@@H](C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)N1C(=O)c2ccccc2C1=O 1466550 ADLCRHTVLJEITO-HNNXBMFYSA-N 488.569 3.575 0 40 JHAB Cc1ccc(CN(C)c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)o1 3350173 DUWPAOBILWZRGO-UHFFFAOYSA-N 466.519 3.740 0 40 JHAB O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCN(c2ccc(F)cc2)CC1 3354315 DUBDHVKWFAQZMC-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB COC(=O)c1ccc(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)o1 3431585 OXKJERIIZFZWRC-OAHLLOKOSA-N 455.488 3.563 0 40 JHAB O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 6547461 AEHDWCDTCADXLH-UHFFFAOYSA-N 493.567 3.511 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(OC)cc1 6631769 NPSKKCCZYROEDX-QHCPKHFHSA-N 476.581 3.528 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O 8384107 PJRZHKKTPTYGIB-WEVVVXLNSA-N 495.145 3.525 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 8692932 QQTONGVNGURMFE-UHFFFAOYSA-N 480.590 3.550 0 40 JHAB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(Cl)c1 8722831 IRSUQNSVSGICNI-UHFFFAOYSA-N 452.970 3.724 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccncc2)nc2ccccc12 8843370 OBYGRJFOAGDFOK-UHFFFAOYSA-N 474.542 3.570 0 40 JHAB Cc1cc(C)c2oc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8915266 WBGVHJNAPZJEIF-GOSISDBHSA-N 459.951 3.893 0 40 JHAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 8917542 VNGBUQODYCGOOC-VGOFRKELSA-N 467.543 3.704 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1 8995131 QJAZBQRTRLJMRN-SANMLTNESA-N 492.551 3.785 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1cccc2ccccc12 9028240 PTNNHJUSKIFNFP-ZDQFFALBSA-N 484.577 3.960 0 40 JHAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 9253575 SYLMCOQTBBEVBC-UHFFFAOYSA-N 464.957 3.659 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(-n2cnc3ccccc32)cc1 9367313 BHEOWMFPQURCOH-UHFFFAOYSA-N 496.976 3.952 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)ccc1Cl 9373537 NHHHVAMQZPXNPC-UHFFFAOYSA-N 486.977 3.982 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)N1CCc2ccccc21 9383838 JVLPMGBKWYZLCS-BEFAXECRSA-N 460.983 3.713 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@@H](Sc1ccccc1)c1ccccc1 9516447 MSAJIKCBEHRYKL-QFIPXVFZSA-N 488.656 3.919 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCCCC2)cc1 9690901 SVKNAQPONJLOPM-IRLDBZIGSA-N 491.679 3.501 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)Nc1cc(F)ccc1F 9739392 KXXIUNXDBOZCLM-UHFFFAOYSA-N 464.421 3.700 0 40 JHAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9834875 XMUWWDCZBPPVEO-WNSKOXEYSA-N 496.530 3.617 0 40 JHAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1OCc1ccccc1 9835593 FBLJIIWKOPFDIZ-UHFFFAOYSA-N 484.549 3.560 0 40 JHAB COCCCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 9884363 OQXCPBFICUMKKM-UHFFFAOYSA-N 499.980 3.950 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)NC1CCCCC1 9926960 VXZGXNJOBYOENJ-YZGWKJHDSA-N 477.005 3.831 0 40 JHAB CCCCc1ccc(-n2nnnc2SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1 9950687 VDKUSOXQUJJYPU-UHFFFAOYSA-N 453.524 3.667 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1S(=O)(=O)N1CCCC1 9952606 TVEIPNCMOXIOFP-UHFFFAOYSA-N 494.620 3.712 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2)[nH]1 10475503 KXNKJIYMBXMDNJ-UHFFFAOYSA-N 466.304 3.816 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)C[C@@H](C)O1 12541472 OSUPIDPXIAKZDU-ZOCZFRKYSA-N 462.999 3.945 0 40 JHAB Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nnc1-c1ccccc1 12549928 HZBBVVHVRFSQDP-UHFFFAOYSA-N 492.026 3.651 0 40 JHAB COc1ccc(O)c(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 12560595 ATVGSGPKPYZJCN-UHFFFAOYSA-N 470.503 3.615 0 40 JHAB O=C(Nc1ccccc1-c1ccccc1)c1cc(O)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 12803601 WOJKJXDINYOXME-UHFFFAOYSA-N 489.553 3.881 0 40 JHAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C(C)(C)C)cc1 12823975 WZJINXGDXWAEBK-XIKOKIGWSA-N 459.395 3.957 0 40 JHAB O=C1C(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C(=O)N1CCC1=CCCCC1 13037828 HETZIFAFPIWZCM-JOCHJYFZSA-N 473.529 3.835 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21 13163739 LSSKTEFYMNPGKJ-UHFFFAOYSA-N 480.498 3.682 0 40 JHAB CC(C)[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502760 SEKMTFPQFFNWEB-HSZRJFAPSA-N 491.679 3.529 0 40 JHAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1 13669233 ZVJUNUWYXASTRV-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc(-c2ccsc2)no1 14196468 AXVUILHLJKQQOO-UHFFFAOYSA-N 460.581 3.852 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc(C)c1C 14651811 KWBSXQSPSDOGHY-UHFFFAOYSA-N 450.582 3.824 0 40 JHAB CN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@@H]1CCS(=O)(=O)C1 14877319 AUJMANZSJNOMBC-RJRNSMGGSA-N 461.543 3.944 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16001911 KEQYJSODVIVFTK-YDLHNXBPSA-N 469.463 3.753 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 16293295 GWOJGMLMEIDKQM-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccccc1 17145827 QEWZZNUDRLNMNW-CVMWMZFYSA-N 497.620 3.891 0 40 JHAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18198379 ATFDFLWUUCBGRB-MRXNPFEDSA-N 472.950 3.907 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236405 QNKVBXWFPIRMGS-QHCPKHFHSA-N 463.630 3.618 0 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O=C(Nc1cccc(Cn2ccnc2)c1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 25177924 WSTSKANDCDHHIW-UHFFFAOYSA-N 478.599 3.992 0 40 JHAB CCNC(=O)c1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1 25764492 IWUPDCUKDFSKJP-UHFFFAOYSA-N 451.596 3.896 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 27146192 FROUUUJISHJWJL-QFIPXVFZSA-N 455.580 3.664 0 40 JHAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2Cc2ccccc2)CC1 32468282 SCMGZXVJAPWEOG-UHFFFAOYSA-N 452.580 3.657 0 40 JHAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640369 NISBKMPLIDVPTG-VQTJNVASSA-N 492.022 3.565 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC2CCN(C(=O)C3CC3)CC2)c1 32908673 CARVUYBQMDFKBI-UHFFFAOYSA-N 462.525 3.818 0 40 JHAB CC(C)OCCCNC(=O)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302387 WNYKHIFKDHWYJE-UHFFFAOYSA-N 486.613 3.793 0 40 JHAB CCOC(=O)[C@@H](C)n1c(C)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 33534180 FTMUHLVAAQUKNF-VUFYJBQKSA-N 479.489 3.546 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(OC)cc2)n1CC 33734156 SGDFSAKPKNSYMT-MRXNPFEDSA-N 483.594 3.927 0 40 JHAB CC(C)c1ccc(/C=C/C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 33743292 OOIZMLRHSFFWNP-BJMVGYQFSA-N 464.566 3.917 0 40 JHAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc(OC)cc4OC)no3)c2=O)cc1 38487284 DCERXFZYAVHXNH-UHFFFAOYSA-N 484.512 3.830 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccc(F)cc5F)CC4)nc3s2)cc1 41077531 PTBSDPWEXOEJBS-UHFFFAOYSA-N 496.543 3.754 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 44900044 LMDPRELFQCBOQD-UHFFFAOYSA-N 476.576 3.975 0 40 JHAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44904777 FYYSNYQJKMSRKW-UHFFFAOYSA-N 477.586 3.795 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccccc3C)c2)c2c(c1=O)CCCC2 46027834 QBPQWUFONSQPDG-UHFFFAOYSA-N 453.564 3.927 0 40 JHAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)NC3CCC(C)CC3)CC2)c1 49001735 LJSWBLHZZFLLIQ-UHFFFAOYSA-N 477.652 3.576 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)c(Cl)c1 51357819 PRZUUNPBBPAHNP-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB Cc1cc(F)ccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473156 VIMOYRKPFDZEBM-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N[C@H](C)CCc3ccccc3)c2=O)c(C)c1 57493048 HDPVJEPCPLOJNB-LJQANCHMSA-N 461.587 3.968 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)c1 67318080 CGRXTRGJHCRRCB-UHFFFAOYSA-N 483.484 3.769 0 40 JHAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1OC 89464374 QDGPENYHYNSZNZ-UHFFFAOYSA-N 462.502 3.934 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1 95950212 CUAXJYYZUUZPOJ-UHFFFAOYSA-N 454.476 3.575 0 40 JHAB CCOc1ccc(CC(=O)N2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)cc1OCC 98212521 GULICNQDELIVIC-UHFFFAOYSA-N 464.566 3.774 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1 100398999 BVACNIVVTQYJHI-JOXLOHHGSA-N 482.536 3.511 0 40 JHAB 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CC(=O)N1CCN(Cc2ccnc(N3CCCCC3)n2)C[C@H](Cc2cncc3ccccc23)C1 257297948 RJLOVLDLROGTHF-QFIPXVFZSA-N 458.610 3.538 0 40 JHAB Cn1cc(-c2ccc(C(=O)N3CCC4(CC3)CO[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)O)O3)C4)cc2)cn1 257325579 WTPDAYCHYJWSET-PPJWLVRDSA-N 467.610 3.807 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 260743519 KAONOTUQKODRJB-IBGZPJMESA-N 458.068 3.965 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)cc1 408557522 NHASNMCYPQDWAT-UHFFFAOYSA-N 494.997 3.955 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1 408626029 KJTSZWKKDBQNHJ-UHFFFAOYSA-N 450.516 3.986 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCCc3ccccc3)cc1)CC(=O)N2 524734769 LDYQMNKCAWFTJY-FQEVSTJZSA-N 465.517 3.943 0 40 JHAB O=C(Nc1cccc(N2C(=O)CNC2=O)c1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 613064102 ATOKMTNFRUKEDH-OAQYLSRUSA-N 472.480 3.795 0 40 JHAB Cc1ccc([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3ccc(Cl)cc3)O2)c(OCC(=O)O)c1 2037873264 BEAJZBBFUBGXRP-YZUZCNPQSA-N 461.942 3.962 0 40 JHAB COc1cc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc(OC)c1 928377 BXZUTMAMVQRQIM-UHFFFAOYSA-N 455.565 3.966 0 40 JHAB COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Br)c1O 2057824 SZYCWVSXFFKMKA-LJQANCHMSA-N 491.338 3.756 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@H]1c1ccc(Cl)cc1Cl 2227044 YPQRSFCDXYWHNB-SUMWQHHRSA-N 465.333 3.510 0 40 JHAB CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cn(C)nc4C(=O)O)c3n2)s1 2806427 MIDUOOFKDVQIEX-UHFFFAOYSA-N 464.429 3.723 0 40 JHAB CC[C@H](C)N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1cccc(OC)c1 4355507 LEVHQIFTKUIVEY-AVRWGWEMSA-N 475.549 3.718 0 40 JHAB CCCCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 6162123 ZOZFJANFVUFMEV-UHFFFAOYSA-N 489.686 3.820 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)NCCc1ccccc1 8595587 ZFFVHPKZHHJRFK-SANMLTNESA-N 493.535 3.603 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1 9059004 YWQAVJLMICMEFM-NVQXNPDNSA-N 458.470 3.793 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)[C@H]1CC(=O)N(C2CCCCC2)C1 9196967 LPPMEUMQIQMZEG-FQEVSTJZSA-N 481.618 3.948 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9255674 PGECQVWGJOYMSD-UHFFFAOYSA-N 497.646 3.719 0 40 JHAB Cc1cccc(C)c1OCC(=O)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 9345544 MUIYJKZBLKIEFP-IBGZPJMESA-N 466.397 3.661 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9446138 UQYIOZHOUOLSCX-MOPGFXCFSA-N 485.631 3.773 0 40 JHAB C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccccc1 9450106 YVEPPTDVXKZWJT-FGSXEWAUSA-N 451.567 3.731 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)nnc2N2CCCC2)cc1 9471185 UYRPYCBJZCLLQR-GOSISDBHSA-N 479.606 3.917 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 9585504 UBGWIQBNLASKLM-VWLOTQADSA-N 475.526 3.972 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@H]3CCSc4ccccc43)c12 9593182 INMBVXVRRJEYNI-APWZRJJASA-N 482.631 3.944 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9614737 HOXFYXNJZXAZSB-OAQYLSRUSA-N 459.521 3.785 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 9638983 KYZOTFJUVVEHEF-JOCHJYFZSA-N 459.612 3.800 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@@H]2c2cccn2C)c1 9664836 MADZRRROGJBGFQ-HSZRJFAPSA-N 452.580 3.626 0 40 JHAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccco2)n1C 9666344 WXZUYLIXMCSQFA-UHFFFAOYSA-N 454.293 3.719 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccccc1C(F)(F)F 9761779 HUSWUBCDVAAESP-UHFFFAOYSA-N 475.423 3.754 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCCc2ccccc21 9833969 USZYEOZERXDNJK-UHFFFAOYSA-N 483.572 3.503 0 40 JHAB COc1cc2nc(SCC(=O)NCc3ccccc3Cl)n3nc(C)nc3c2cc1OC 9838511 ZCTYXXRZIDMCCW-UHFFFAOYSA-N 457.943 3.665 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O 9949138 ABSAAQCDWJKHRW-JOCHJYFZSA-N 454.870 3.519 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2-c2ccccc2F)cc1 9983406 GYFUMHQAKVJNIM-UHFFFAOYSA-N 487.557 3.710 0 40 JHAB C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9987247 VDFJJVXAIPKVPO-NXEZZACHSA-N 479.769 3.717 0 40 JHAB COc1cc(CCC2CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)CC2)cc(OC)c1 10032347 QDUDVEUKEGWBTF-UHFFFAOYSA-N 472.607 3.729 0 40 JHAB CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(c3)CC(C)(C)O4)C2=O)cc1OC 10298973 VVILJAKKJSAYPC-PDGQHHTCSA-N 450.491 3.864 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccccc1 10325885 FNWDQDFBAJFECK-INIZCTEOSA-N 450.516 3.865 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1 11695479 XINGPMRJZXXTDT-UHFFFAOYSA-N 486.369 3.762 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 12378213 OYEHGYBSQLLKAN-UHFFFAOYSA-N 452.532 3.921 0 40 JHAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)NCc1ccc2c(c1)OCO2 12414536 JKCAXKYYFHHWNP-UHFFFAOYSA-N 465.868 3.901 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)cc1Br 12525901 SWZSDXQNCIMNIY-UHFFFAOYSA-N 468.354 3.967 0 40 JHAB Cc1ccn2cc(C(=O)N3CCN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)nc2c1 12532408 DUJXFTBYGOTHDC-UHFFFAOYSA-N 470.455 3.670 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 12600887 FJSNSDVXMVRSON-SFHVURJKSA-N 494.708 3.706 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(N4CCN(CC)CC4)cc3C)CC2=O)cc1 12606704 WLVAGEFGZHIHPD-FQEVSTJZSA-N 450.583 3.527 0 40 JHAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 12804774 IEFMBFOAVYPNRP-LBPRGKRZSA-N 465.984 3.822 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)C(C)C)cc1 12888928 SFNPACKODBHTFD-VRUMLPLGSA-N 495.645 3.543 0 40 JHAB biogenic COc1cccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1 13030371 HUQCAMGCAFHQKD-SANMLTNESA-N 489.576 3.965 0 40 JHAB C[C@@H](Oc1ccc(F)cc1)c1nn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=S)o1 13073121 HRLXHRBGJLFQON-QGZVFWFLSA-N 492.598 3.590 0 40 JHAB COc1ccc(Cc2nnc(S[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)cc1 13113259 SJAVTOBUNLADNY-CQSZACIVSA-N 466.592 3.834 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1C 13497461 LIVMEAJEMLGSGM-VWLOTQADSA-N 475.524 3.734 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498693 ONTPTMGJVSPIFK-QFIPXVFZSA-N 482.610 3.631 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13500416 DHDICBDYNLDILM-WMZHIEFXSA-N 496.612 3.767 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)C1 13949273 GNAIGWVHCHIPQI-CHWSQXEVSA-N 493.470 3.978 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 14154851 HBTFGZNURKTXCF-UHFFFAOYSA-N 499.614 3.833 0 40 JHAB O=C(CCN1C(=O)COc2ccccc21)NCCSCc1ccc(Br)s1 15496780 URKIPXJGVBUJJZ-UHFFFAOYSA-N 455.399 3.676 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 16639034 ISNHYQBDRANTLU-UHFFFAOYSA-N 474.579 3.882 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 16993182 VCXKTLSJCLRKCB-OAHLLOKOSA-N 496.570 3.809 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N(C)C[C@H]3COc4ccccc4O3)CC2)c1C 17793603 YORUDQYTIIJUAN-QFIPXVFZSA-N 486.634 3.619 0 40 JHAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1ccc(F)cc1 17947681 SBYODPAXYZXFRB-JKSUJKDBSA-N 473.549 3.740 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 18029701 SGZMIGCRNWUUFO-SMIHKQSGSA-N 460.486 3.764 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCN(c2cccc(OC)c2)CC1 19499659 LFSORLRNVHQJGD-XMMPIXPASA-N 480.613 3.756 0 40 JHAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(Cl)s2)c2cccnc2)ccc1F 19797368 OOSCZDNUXDJCEG-INIZCTEOSA-N 474.988 3.738 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 19856046 CDSXBBNHCUYSKU-UHFFFAOYSA-N 461.765 3.824 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008901 KNLHCHUKBLBHOP-JOCHJYFZSA-N 468.575 3.931 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2)C1 20017540 BNHNCFQCWFXNMC-INIZCTEOSA-N 454.951 3.595 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(OCc3csc(C)n3)cc2)N2CCOCC2)cc1 20927069 LNDVESXNEMRCEF-XMMPIXPASA-N 467.591 3.842 0 40 JHAB Cc1ccc(C)c(OCC(=O)Nc2cccc(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1 21796880 WOQAXGCEALWNMP-UHFFFAOYSA-N 461.522 3.685 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)[C@H]1c1ccc(OC)cc1 22699697 VJVOGGKMKWPPON-AOYPEHQESA-N 477.605 3.806 0 40 JHAB COc1ccc(COC[C@@H](O)CN2CCN(Cc3csc4ccccc34)CC2)cc1OC 22912347 JDVYCUAGGKDMPJ-NRFANRHFSA-N 456.608 3.614 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1Br 22926865 QXOAJFMDVMJWAE-KBPBESRZSA-N 483.384 3.508 0 40 JHAB COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc(OC)c1OC 23153792 MPWCYWQWCXHORD-UHFFFAOYSA-N 481.574 3.683 0 40 JHAB O=C(NC1CC1)c1ccc(CN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)C2CC2)cc1 26111021 ZRLBRVRIDIRVLD-OAQYLSRUSA-N 463.553 3.761 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 26664326 DZNATDARGWAMQM-QFIPXVFZSA-N 451.567 3.543 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c(Cl)c1 30757651 UFYNRMHLONAKGW-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB Cc1ccc(OCc2nc(C(=O)O[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)cs2)cc1 32842835 KHLYYMOLQFSLDW-CQSZACIVSA-N 452.488 3.790 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)N(C)C[C@H]3COc4ccccc4O3)[nH]c(=O)c2c1C 32966806 VRASGVFHDPHDRX-CABCVRRESA-N 459.593 3.522 0 40 JHAB Cc1ccc(-c2ccc3nnc(C)n3n2)cc1S(=O)(=O)Nc1ccc(Br)cc1 33269716 GKKHJJNOFNYUIA-UHFFFAOYSA-N 458.341 3.971 0 40 JHAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccc(F)cc4)no2)n1C[C@@H]1CCCO1)OCO3 33279748 COMUQUQNFRLYDP-HNNXBMFYSA-N 482.493 3.786 0 40 JHAB CCCCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 34896280 ZOCBFDKIRPKRDI-UHFFFAOYSA-N 454.976 3.777 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21 38828137 BTWJCEQNDYIZBT-HXUWFJFHSA-N 471.561 3.602 0 40 JHAB CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1 39985774 DPSGIMJOHHBWDJ-UHFFFAOYSA-N 495.620 3.770 0 40 JHAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 40074384 FMWJGYDFBDEDQI-HHHXNRCGSA-N 483.528 3.662 0 40 JHAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCN(C(=O)N(C)Cc2ccccc2)CC1 40135672 PXMCSOXNDYFNDK-QGZVFWFLSA-N 460.372 3.613 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)n1 40282817 JENUGYMUGNCUMG-VXKWHMMOSA-N 479.558 3.807 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)cc1 67289418 NIHJZWMNPZNXOB-UHFFFAOYSA-N 458.474 3.689 0 40 JHAB COCCn1ccc2c(NC(=O)Cc3c(C)c4ccc(OC)c(OC)c4oc3=O)cccc21 72324469 QPOZQAMYYTUUPL-UHFFFAOYSA-N 450.491 3.901 0 40 JHAB biogenic COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)NCc2ccco2)cc1 80356879 YMISOJCWNNZSNS-NSYGIPOTSA-N 493.560 3.667 0 40 JHAB biogenic O=C1C[C@@H](c2ccc(OCCCCCCCCOc3ccc([C@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 100522038 RSDLTRYZMRTUDB-PSWAGMNNSA-N 492.572 3.745 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)cc2)C1 103337125 DREYYZCBHJOIFL-XXBNENTESA-N 495.601 3.680 0 40 JHAB Cn1[nH]c(-c2ccc(Cl)cc2)c/c1=N\C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 103912010 XPMIKDKCHVRCCS-NCELDCMTSA-N 465.970 3.882 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCC(N)=O 106733262 MLYQOKXWHSMXOU-LSCVHKIXSA-N 464.902 3.978 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1 139057758 ZWILWAZBSICVCR-HNNXBMFYSA-N 451.361 3.674 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1cc(Cl)ccc1Cl 223122112 IQCKDTCDLMHKIP-UHFFFAOYSA-N 457.364 3.917 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223196614 VVCAKEMBGQTKFF-JOCHJYFZSA-N 491.629 3.622 0 40 JHAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223293223 GVHHZYDEMXZMSH-FCHUYYIVSA-N 450.564 3.662 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1 223329128 IZRIWYLAWWJMOZ-AJSBUHFISA-N 462.575 3.810 0 40 JHAB C[C@H](C(=O)NCCOc1ccc(F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223782327 RLRJDQRREHWORA-GOSISDBHSA-N 472.538 3.968 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 223843476 FEAQMWGXAADKIW-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1cccc(C)c1C)O2 223946833 FONKBWCIPYVSGY-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc2c(c1)OCO2 224116819 YQIGZKQUCPYZMJ-UHFFFAOYSA-N 467.547 3.586 0 40 JHAB CC[C@@H](Oc1ccc(C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224404080 PUTYCDAIWYSQCL-HSZRJFAPSA-N 460.596 3.522 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1 224501602 IYQJAVZXHYTFAK-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB O=C1[C@H]2OC[C@@H](O2)[C@@H]2[C@@H]1[C@@H]1c3ccccc3C(Br)=CN1[C@H]2C(=O)c1ccccc1 227033661 NBNNEBZLGBRGFX-BJUHDVKYSA-N 452.304 3.558 0 40 JHAB COCc1nc2ccccc2n1CC(=O)N1CCC[C@H]1c1cccc(C(=O)Nc2ccc(C)cn2)n1 257207849 BJPGVMDZQFUECM-QFIPXVFZSA-N 484.560 3.897 0 40 JHAB Cc1ccc2ncnc(NCCC(=O)N3CCCC[C@@H]3c3cc(C(=O)NC4CCCC4)[nH]n3)c2c1 257239544 HPUNBJDDFNQZQW-HSZRJFAPSA-N 475.597 3.890 0 40 JHAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CC(=O)O)Cc2ccc(F)cc2)cc1 257250165 JLIADAAXULTUCA-DEOSSOPVSA-N 460.505 3.815 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2cccc(CNC(=O)c3ccccc3)c2)cc1 257268156 MKMJBJLJISWRTQ-KAYWLYCHSA-N 471.601 3.629 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 408621839 PHEAOHRALSCQDS-UHFFFAOYSA-N 495.601 3.839 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)cc1C 408654022 GBAVETNUVHALOO-DSJHIJKISA-N 496.563 3.819 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC 408737663 GCZRIMRLVFYAPG-FCKOQQNDSA-N 492.597 3.514 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 409142543 DMMIBJQZQBDQRW-QGZVFWFLSA-N 470.547 3.761 0 40 JHAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 504547139 JKPXXSFCKXUDPO-SFHVURJKSA-N 469.954 3.599 0 40 JHAB Cc1ccc(CC(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)cc1 513239653 AYWQVEOSRDWSLM-RUZDIDTESA-N 483.612 3.914 0 40 JHAB NC(=O)c1cccc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)N(C(=O)C3CC3)CCC4)cc2)c1 1911923702 XGGNCZLDTJOSFV-UHFFFAOYSA-N 475.570 3.943 0 40 JHAB COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)[C@H](C)OC(=O)[C@@H](C)OC 2060993660 AZENLGVBYZPTCJ-UUWJFWACSA-N 463.571 3.956 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 921075 KRPNRCLOIKJLDA-UHFFFAOYSA-N 458.605 3.718 0 40 JHAB Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)COc3ccc(C)cc3)n2)cc1 1372775 JUAQPSMWCLUAHS-UHFFFAOYSA-N 456.506 3.613 0 40 JHAB CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1C 2057828 OILCEUPBVNAAEA-HXUWFJFHSA-N 489.322 3.770 0 40 JHAB COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc(OC)c1OC 2694938 HEUWNGZIBILBKK-UHFFFAOYSA-N 491.591 3.749 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(Br)cc1 3245565 TWGDNMXBNMBJDF-UHFFFAOYSA-N 486.771 3.927 0 40 JHAB O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3283334 XCEYXRONZAPSAN-UHFFFAOYSA-N 489.915 3.922 0 40 JHAB COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1OC 3287903 FSNHGQPAFQKSTO-INIZCTEOSA-N 461.356 3.804 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Br)cc1Br)C2=O 3595931 XECDRBDYBYXQPC-QGHHPUGFSA-N 473.165 3.651 0 40 JHAB CCc1c(C)sc(N[C@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)c1C(=O)OC 3622292 LTVWVAKDZJAHAB-HXUWFJFHSA-N 472.485 3.608 0 40 JHAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(C(C)C)cc4)CO[C@H]23)c1 3841744 GJTBZHLAPVIEOU-DXBBTUNJSA-N 499.589 3.667 0 40 JHAB biogenic,in-vitro COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(C)=O)cc2)C3=O)cc1 4178287 PFWIYUONBMYSJS-UHFFFAOYSA-N 457.438 3.738 0 40 JHAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 8383893 RRCDSPLSKHVHLS-CQSZACIVSA-N 464.301 3.949 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)o4)C[C@H]3c3cccs3)C2=O)cc1 8735420 JRFNTRLCJOTSGA-DFBJGRDBSA-N 492.557 3.803 0 40 JHAB COc1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CCN(C)C5)N3)cc2OC)cc1 8874814 WODSAWJZCKLHCI-QFIPXVFZSA-N 479.558 3.827 0 40 JHAB O=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1 8965509 LDWYNFJHGXFWFS-GOSISDBHSA-N 495.001 3.596 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)c2)cc1 9155019 RIMCNDRKXPFLCX-UHFFFAOYSA-N 490.585 3.978 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1cc2c(s1)CCCCC2 9283822 IHLSAYJAUVPSFQ-HNNXBMFYSA-N 464.609 3.760 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1cn(C)c2ccccc12)OCC3 9433875 LSBLAKPIUZBKQW-XMMPIXPASA-N 474.948 3.970 0 40 JHAB O=C(CSc1ncccc1C(=O)OCC(=O)N1CCCCCC1)Nc1ccccc1OC(F)F 9493265 XSEGKTCOGAKSLK-UHFFFAOYSA-N 493.532 3.973 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1Cc1ccccc1 9495957 RRDMRYSITZZBEV-UHFFFAOYSA-N 480.586 3.624 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)cc1 9507138 INBDJPLCQUFPSN-UHFFFAOYSA-N 488.587 3.689 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)o2)cc1 9518571 LHNRTVNLVZGSAF-UHFFFAOYSA-N 450.564 3.979 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)c1)N1CCOCC1 9665301 GENDJMKJVWBXCY-UHFFFAOYSA-N 481.983 3.582 0 40 JHAB O=C1[C@@H]2[C@@H](N=NN2CC(=O)N(c2ccccc2)c2ccccc2)C(=O)N1c1ccc(Cl)cc1 9674593 JEDRYOFIUJGPDT-YADHBBJMSA-N 459.893 3.998 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c1 9703155 SBVWRYWRNJFOHV-UHFFFAOYSA-N 488.635 3.739 0 40 JHAB Cc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 9708000 NEGWMKHPLSXVJX-UHFFFAOYSA-N 452.001 3.870 0 40 JHAB O=C(c1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849793 DPSJJSHSFZGNKF-UHFFFAOYSA-N 469.936 3.980 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCN3C(=O)c4ccccc4C3=O)nc2c1 9883596 NNYWNGFVOZQMQZ-UHFFFAOYSA-N 499.548 3.772 0 40 JHAB COc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(=O)C(C)C)cc(=O)oc2c1 9922524 WDNXYZYUHCUTHT-UHFFFAOYSA-N 455.463 3.770 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973751 YVQQQIQQFJMEHZ-UHFFFAOYSA-N 490.944 3.833 0 40 JHAB CCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(F)cc2)n1 10186319 IKLYGVRKWCCUFB-OAQYLSRUSA-N 466.538 3.950 0 40 JHAB COc1cc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)n2)cc(OC)c1OC 10220821 MVDFCZKASOHVAV-UHFFFAOYSA-N 463.412 3.594 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1 12470587 LGCWVNMNRCICJC-NRFANRHFSA-N 482.610 3.534 0 40 JHAB CSc1ncc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)n1-c1ccc(F)cc1 12519836 BSGGKXLGCORYQR-UHFFFAOYSA-N 468.510 3.656 0 40 JHAB C[C@H](c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1-c1ccc(F)cc1)N(C)C 12555985 KJZBHXVRQVSPNB-OAHLLOKOSA-N 470.574 3.568 0 40 JHAB C[C@H](NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1Cl 12744159 JMQLFGXNVXIRSG-LBPRGKRZSA-N 450.866 3.784 0 40 JHAB Cc1cc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)o1 12745633 GQJABTNYABVPQX-UHFFFAOYSA-N 462.550 3.914 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1 12763790 IVRQJERWSNFPQC-DEOSSOPVSA-N 457.574 3.775 0 40 JHAB Cc1ccc(C(=O)c2c(NC(=O)CN3CCC(C(=O)N(C)C)CC3)sc3c2CCCC3)cc1 13096824 XRBGEDOKPWDXKC-UHFFFAOYSA-N 467.635 3.905 0 40 JHAB CCOc1cc(C(=O)Nc2ccccc2N2CCCC2=O)ccc1OCC(=O)N1CCCCC1 13121142 MBWUVGFMIOMARD-UHFFFAOYSA-N 465.550 3.856 0 40 JHAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 13121447 PWSXSFQYDJMSIW-ISKFKSNPSA-N 480.524 3.798 0 40 JHAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 13163894 QIBPENKJJYTARJ-NZQKXSOJSA-N 455.486 3.699 0 40 JHAB CCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 13465205 IXMZIFFMAYQTSA-UHFFFAOYSA-N 464.635 3.930 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C)c(C)c2)cc1 13672968 LYTUNZXQURBLJT-UHFFFAOYSA-N 457.640 3.799 0 40 JHAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1c(COc2ccccc2)nc2ccccc21 14372458 JLNIBRJFAZVOET-UHFFFAOYSA-N 459.531 3.572 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3ccc(F)c(F)c3F)c2c1 15003181 PYYGIMZMLMYKOV-UHFFFAOYSA-N 453.442 3.641 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 15172565 IGAAWBPAKDOKRP-KRXBUXKQSA-N 482.389 3.531 0 40 JHAB COc1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)n2C[C@H]2CCCO2)cc1 15230688 LRSQIFQKSYVPNC-GOSISDBHSA-N 464.547 3.521 0 40 JHAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 15961777 NQWKAIKUVHOJIW-UHFFFAOYSA-N 460.456 3.740 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 16033613 NVXIQRPWPCLIEH-KKPNIWNPSA-N 457.917 3.924 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccn2)CC1 16637187 HUTPBNVZNOZLTD-SFHVURJKSA-N 467.422 3.589 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1 16684532 PCHNGPMXVVRFER-UHFFFAOYSA-N 454.573 3.764 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCC2 16916855 WILCYJGWCARVOP-UHFFFAOYSA-N 475.636 3.802 0 40 JHAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)NC(=O)Nc1ccc(Br)cc1 17308167 BMZMWFOJTFAETM-INIZCTEOSA-N 452.374 3.840 0 40 JHAB COc1ccc(CNCNC[C@@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC 19328651 MBIMZLTYUHQLCC-WNCULLNHSA-N 456.627 3.767 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 19973217 MKWWXFJFDAULDE-DEOSSOPVSA-N 471.609 3.798 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cccc(Br)c2)cc1Cl 20015289 OPPVPEQFSOZBPV-CYBMUJFWSA-N 489.819 3.999 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 20021003 FLNGVFAJOZVTQD-KRWDZBQOSA-N 470.547 3.761 0 40 JHAB CCn1c(CSc2nc3ccccc3s2)nnc1S[C@H](C(=O)NC(N)=O)C(C)C 21230612 SMMXMSLHABVWFK-AWEZNQCLSA-N 450.615 3.512 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C 21948348 PLMUFLAOTAHIIZ-SJORKVTESA-N 492.322 3.644 0 40 JHAB in-vivo COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 22274274 KIKSMGQGUZWJDO-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCN(Cc4cccs4)CC3)C2=O)cc1C 22792759 CHHPESZNEZLRLX-HHHXNRCGSA-N 474.630 3.936 0 40 JHAB C[C@@H](C(=O)NC1CC1)N1CCN(Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)CC1 22809049 NYBGONVQMCHUBK-KRWDZBQOSA-N 498.603 3.591 0 40 JHAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 22921813 QKSSEJYBTKMWEZ-AREMUKBSSA-N 464.516 3.660 0 40 JHAB CCCc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)C(C)C)cc1 23055281 OMGPEOIOADRLMS-RUZDIDTESA-N 485.650 3.619 0 40 JHAB O=C(CN1CCN(CCn2c(=O)oc3ccccc32)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 24774335 FDRJJDHWMYKEMH-UHFFFAOYSA-N 482.890 3.523 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c1 24991836 JKILNDRJTVBAOZ-UHFFFAOYSA-N 463.968 3.901 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1)OCc1ccccc1 25052495 JNJDQGFTIYNYPM-UIOOFZCWSA-N 457.574 3.915 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4n3C(F)F)CC2)cc1 31444896 VWTRFOZTTNMTGG-HNNXBMFYSA-N 462.522 3.702 0 40 JHAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O 39983369 ILCDHRIMQMOHOM-PUAOIOHZSA-N 471.504 3.882 0 40 JHAB CCc1noc(COC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)n1 40049438 SWBHTLBVTSRPSP-UHFFFAOYSA-N 453.879 3.607 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1 40149574 WOMZCXNTBHWHQE-UHFFFAOYSA-N 455.942 3.604 0 40 JHAB CCCn1cnc2nc(COc3ccccc3NC(=O)COc3cc(C)ccc3C)cc(=O)n21 41077130 JMVPJBRTBXAECC-UHFFFAOYSA-N 461.522 3.514 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@H](C)CN2C[C@@H](C)C[C@@H](C)C2)nn1-c1ccccc1C(F)(F)F 60015892 FSLPRWVLGXBJGR-OWCLPIDISA-N 450.505 3.656 0 40 JHAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)c1C 62728312 YOKFWPAODCZVAH-UHFFFAOYSA-N 481.512 3.517 0 40 JHAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)Nc3cccc(Br)c3)c(=O)c2s1 67225757 RDZZBDXJNZRLJX-UHFFFAOYSA-N 484.379 3.891 0 40 JHAB O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 89840315 XDLWNQLURAJWDR-UHFFFAOYSA-N 494.569 3.846 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 106536310 RIDLRYXCVLXCLQ-VPBXCIAMSA-N 482.467 3.953 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(Cl)cc1F 113480152 BOWYPRFQEASOCA-STQMWFEESA-N 451.976 3.717 0 40 JHAB CCOc1cc2nn(-c3cccc(I)c3)nc2c(Br)c1N 216871879 VVSRXPLILOMSFN-UHFFFAOYSA-N 459.085 3.769 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222923912 IVSAGPCXEQJXFT-RUZDIDTESA-N 493.629 3.744 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223141735 GHFNZIXQQQYFJI-OAQYLSRUSA-N 494.057 3.783 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1N1CCCC1=O 223606614 XPBYGIFZXQKPPO-UHFFFAOYSA-N 484.578 3.816 0 40 JHAB CC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 223618843 JMFZPQLNKKVIED-UHFFFAOYSA-N 468.579 3.764 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(N(C)C)cc1 223730690 GSIBUXYLXHWJKB-ZEQRLZLVSA-N 463.607 3.864 0 40 JHAB CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223956666 KTCKABGOJJCQEM-IBGZPJMESA-N 469.003 3.705 0 40 JHAB CCCCOc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1 224276004 XJBCYXDMUKDTGW-UHFFFAOYSA-N 467.595 3.783 0 40 JHAB CCc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 224566517 CWAGDGMUTKAVDY-UHFFFAOYSA-N 474.608 3.961 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)S(C)(=O)=O)cc1 224697216 FYZFZWOKRSDUJQ-UHFFFAOYSA-N 484.574 3.609 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 224704671 LAGYMEJDAHLGFS-UHFFFAOYSA-N 464.609 3.512 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2C)cc1 225250809 CGLUKAUEKAUBGZ-FQEVSTJZSA-N 452.532 3.674 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225262843 NHDPNVSDWRVPJU-HSZRJFAPSA-N 491.629 3.542 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1NS(C)(=O)=O 225472627 KAWLTWFMZFFZGA-LEWJYISDSA-N 471.608 3.584 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)c1 225772495 XXUOLLZGGZQDHO-UHFFFAOYSA-N 473.639 3.961 0 40 JHAB O=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2ccc(I)cc2)c1 226323135 COZTXQFLMGDFRJ-RUDMXATFSA-N 452.273 3.516 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 245266882 KNCHOJPYVGSHEP-NJDAHSKKSA-N 454.567 3.832 0 40 JHAB CN1CCCCC[C@@H]2N(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[C@H](Cc3ccccc3)C[C@@]21C 257242093 IBCAHIGURYSBKH-QURRFSBHSA-N 461.610 3.745 0 40 JHAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2cccc3[nH]ccc23)CCO1)N1CCOCC1 257343885 ZUTMFECYSMFYTJ-AREMUKBSSA-N 483.996 3.720 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccccc1C 408556838 DTRYDZOFWQMRDS-UHFFFAOYSA-N 454.504 3.828 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 408635849 JEVDPBLCWCVXMO-UHFFFAOYSA-N 494.613 3.883 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)c1 408642994 QISGLXMGLPJYMP-DKYNXLSCSA-N 472.541 3.964 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408643801 RWJSJRUGSNXQOR-VASINYHSSA-N 460.530 3.881 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)CC1=O 408654007 FXJPNIWILZJALU-XWDORNJCSA-N 476.529 3.579 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655686 IDJMEXCJPRJNQX-IAEISPRFSA-N 467.349 3.531 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O 408656327 HOPPGCGMTOOJDW-RONBOSOKSA-N 488.540 3.579 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1C 408668720 QZBRKPKNFMJNTH-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc(F)c(F)c1 408694758 MJFCTEWUATUELJ-UHFFFAOYSA-N 453.692 3.785 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 408718361 UGTJUGOHUVAPLP-LJQANCHMSA-N 496.585 3.535 0 40 JHAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1OC 409054655 VAQQYBVYHHUWES-UHFFFAOYSA-N 486.012 3.867 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 409055992 QPTKFFZGTIQIOM-CLJLJLNGSA-O 455.582 3.857 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1 409109409 DFUDNAZIVHIWDR-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 409411903 NEMFJUOIFSBPQB-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB CC(=O)N1CC(C(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)C1 643568381 QTNPAZQUWXIAPG-UHFFFAOYSA-N 485.968 3.940 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1 1505840548 QJBJJTYVAPOIBA-QHCPKHFHSA-N 473.614 3.625 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1ccc(-n3ccnc3)cc1)CC2 1549174501 KTRZBPURTFZABZ-SANMLTNESA-N 485.632 3.943 0 40 JHAB CN1C(=O)[C@]2(CCCN(C(=O)c3cc(C4CCCCC4)no3)C2)C[C@@H](O)[C@@H]1c1ccccc1 2037873373 FFWKMDNERMJPSI-VIICAESSSA-N 451.567 3.909 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 630780 BDOLIOZAMPLYLU-UHFFFAOYSA-N 452.532 3.805 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC4(CCCCC4)C3)cc2)CC1 922920 ZQAUTQNLZPLORM-UHFFFAOYSA-N 454.658 3.842 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 926417 QJGFORLFYUBLBT-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB O=C1C(=C2N[C@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)C(=O)c2ccccc21 1046278 JLNZNZMKGBPMOQ-SVFBPWRDSA-N 469.884 3.518 0 40 JHAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)COc3ccc(C)cc3)n2)cc1 1372699 YCSBUUYGUGHLBG-UHFFFAOYSA-N 457.490 3.558 0 40 JHAB CCc1ccc(OCC(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc(OC)cc3)n2)cc1 1372820 ZPIYHJJKLZKCSH-UHFFFAOYSA-N 486.532 3.567 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 2024448 BRPMKJPZZZOLEE-HSZRJFAPSA-N 467.543 3.519 0 40 JHAB COc1ccc(C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 2623133 ODIUGTOKFZFWGK-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB Cc1cccc(-n2c(SCC(=O)NC(=O)NCc3ccccc3)nc3ccccc3c2=O)c1 2623903 VLGFTFFKMWOWQR-UHFFFAOYSA-N 458.543 3.812 0 40 JHAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc(OC)ccc32)cc1 2693199 DVFDPWPCXZXNPM-UHFFFAOYSA-N 472.497 3.897 0 40 JHAB COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)c(OC)c1 2965449 RUHSWKIFQBUYHV-FQEVSTJZSA-N 452.536 3.690 0 40 JHAB COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc(OC)c1 3372672 VVGGWENWPMSMGT-UHFFFAOYSA-N 451.504 3.786 0 40 JHAB CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(OC(F)(F)F)cc3)c(=O)n1C2 5415014 INPAEXGUQGOUIV-GOEBONIOSA-N 456.486 3.573 0 40 JHAB biogenic,in-vitro COc1ccccc1N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 6144485 CRNXVYSMVWDKPE-UHFFFAOYSA-N 490.217 3.731 0 40 JHAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(C)cc2)cc1 6407122 JUAKAKDXYNSRTL-UHFFFAOYSA-N 492.553 3.965 0 40 JHAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)c1 8595049 VYRVHQGOYVQUSQ-HHHXNRCGSA-N 471.582 3.633 0 40 JHAB COc1cc(C(=O)Nc2cccc(OCc3cc(=O)n4c(C)csc4n3)c2)cc(OC)c1OC 8603753 APAFGXRKSBVYFX-UHFFFAOYSA-N 481.530 3.922 0 40 JHAB O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)c1cc(=O)c2ccccc2o1 8612254 KHNUMZJIJGCTFT-CQSZACIVSA-N 452.532 3.894 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3s2)C(C)C)c1 8692589 UHQOKBNVIDWMQH-FQEVSTJZSA-N 488.635 3.720 0 40 JHAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2nccn2C)c1 8719722 BQHFNOKXXUOIOG-SFHVURJKSA-N 455.458 3.524 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(NC(C)=O)c3)cs2)cc1 8850748 DUULSBRTZHTNGP-UHFFFAOYSA-N 497.602 3.972 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1[C@H]1CCS(=O)(=O)C1 8915857 PFVKSINWSIDHGT-KPZWWZAWSA-N 464.326 3.832 0 40 JHAB Cc1c(C)c2c(OCC(=O)N3CCN(c4ccccn4)CC3)cc3c(c2oc1=O)CCC(C)(C)O3 8990587 JOOPRKSYUTVRQV-UHFFFAOYSA-N 477.561 3.636 0 40 JHAB CCOc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 9064490 WVRGRWJDYKCTJN-UHFFFAOYSA-N 459.440 3.618 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)NC(=O)Nc1ccc2c(c1)OCCO2 9170195 IDFKQUVEIBTBMP-UHFFFAOYSA-N 464.425 3.860 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 9284542 KITRFPPITWQSON-LZJOCLMNSA-N 486.540 3.950 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 9288699 YNLMSCCJFVHUEX-KRWDZBQOSA-N 461.559 3.628 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303559 PDGSEYHOXZUCOQ-INIZCTEOSA-N 481.578 3.944 0 40 JHAB CSCC[C@H](NC(N)=O)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9349256 CWNOMNKTAGXVAS-FQEVSTJZSA-N 472.014 3.941 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)ccc21 9468021 GBXLOQAAOKLSQC-UHFFFAOYSA-N 493.541 3.768 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1 9469870 KZNVDACTUFURAB-UHFFFAOYSA-N 494.617 3.524 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 9509385 JUQKZJQXAWEUND-NRFANRHFSA-N 479.558 3.539 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1cccc(/C=C/c2ccccn2)c1 9672736 ADYQJBZLYXECIX-DEIPZHPTSA-N 452.514 3.974 0 40 JHAB COc1cc([C@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)ccc1O 10298283 INQOVSSYDAEIAP-KRWDZBQOSA-N 458.265 3.551 0 40 JHAB Cc1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1NS(C)(=O)=O 10314484 RFJAUCLJMVXHGB-UHFFFAOYSA-N 451.548 3.591 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c1 10315038 BERJFBUMJCXBOA-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB COc1cc2c(c3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c13)CCC(C)(C)O2 12296644 KPFFWJJBUUDPPC-UHFFFAOYSA-N 453.539 3.549 0 40 JHAB biogenic COC(=O)[C@](NC(=O)c1ccccc1OC)(Nc1ncc(Cl)cc1Cl)C(F)(F)F 12371722 TZFPVBVMFWTTPX-MRXNPFEDSA-N 452.216 3.671 0 40 JHAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 12635355 GJSUKGLTKRGKSM-UHFFFAOYSA-N 462.637 3.551 0 40 JHAB CCOc1cc2c(cc1CNCc1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1)O[C@@H](C)C2 12690772 KAAXIMSLPKXLMR-ZWKOTPCHSA-N 456.583 3.953 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 12701498 WAKJYQCUVKIVCY-OAHLLOKOSA-N 470.936 3.613 0 40 JHAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NC[C@@H](C(C)C)N4CCOCC4)cc3)ccc12 12769716 RYSKMAKSQMEPOD-DEOSSOPVSA-N 464.562 3.767 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12797717 COWNJLKDMPCDMO-FNZWTVRRSA-N 471.557 3.665 0 40 JHAB COc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 12817180 CTMVSZLFFWNQHB-UHFFFAOYSA-N 466.559 3.563 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 12854851 YWWRNXRHPTYGCB-CMJOXMDJSA-N 496.530 3.629 0 40 JHAB COc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)ccc1OC(F)F 12938531 BKXVNEWUDLURRX-KAMXEHQASA-N 485.487 3.754 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NC[C@@H](C(C)C)N2CCOCC2)cc1OC 12997955 RZARBNFXGRTLDB-QHCPKHFHSA-N 478.593 3.643 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 13096857 ZSMVLPAIMAZQTP-LBPRGKRZSA-N 479.332 3.572 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3nnc(Cc4ccccc4OC)s3)CC2=O)cc1 13517736 FDHJXQPKTVLGNM-MRXNPFEDSA-N 452.536 3.528 0 40 JHAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N1CCN(C(=O)c2ccco2)CC1 13625531 ZDUFOGXOLDWTBE-LPHOPBHVSA-N 473.455 3.735 0 40 JHAB Cc1cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c2c2occ(-c3ccccc3)c12 13629870 CZICWWKAFSZNNV-UHFFFAOYSA-N 460.530 3.502 0 40 JHAB CC1=C[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccccc3)N2c2ccc(C)cc21 13655203 XKOMBGNMIFIQPY-BNFFBFCJSA-N 456.542 3.632 0 40 JHAB COc1ccccc1N1C(=O)C[C@H](N2CCc3[nH]c4c(Br)cccc4c3C2)C1=O 13729617 YULRSKBFKCZHKU-SFHVURJKSA-N 454.324 3.629 0 40 JHAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4cccnc4)n3Cc3ccccc3)ccc21 14181102 SIOSOURVRNMGPX-UHFFFAOYSA-N 455.543 3.882 0 40 JHAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14254322 ZLTVIUJYDJFWAX-UHFFFAOYSA-N 477.637 3.829 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 14400812 CSBVZXXGKRUKGJ-UHFFFAOYSA-N 478.876 3.925 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2C[C@H](COc3ccc(C)nc3)CN(Cc3ccncc3)C2)cc1OC 14542203 LOGNFTLBPDSTGS-BJKOFHAPSA-N 490.604 3.636 0 40 JHAB Cn1c(=O)n(CCC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c2ccccc21 14778026 OYQTVUSIPDIOSL-UHFFFAOYSA-N 451.914 3.625 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1N1CCCCC1 14912242 IHYJQCSVHHSNQA-UHFFFAOYSA-N 464.971 3.904 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C 15019059 SDVREOKIJZHXGU-AWEZNQCLSA-N 471.970 3.994 0 40 JHAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 15379581 LTKRVJOYDIVRAU-GOSISDBHSA-N 453.568 3.755 0 40 JHAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 15473073 LGMLWXUOGNISDL-UHFFFAOYSA-N 479.318 3.990 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccco4)[C@@H]3C2=O)cc1 15990015 GTULRXCYABIVQD-KEZOAJOQSA-N 452.466 3.881 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(C3CCCCC3)S(=O)(=O)c3ccccc3)CC2)c1C 16350067 MXFTZWHXSSTCSL-UHFFFAOYSA-N 469.651 3.976 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 18699969 FXFNJUSECDRQIO-RUZDIDTESA-N 480.586 3.544 0 40 JHAB COc1cccc(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1 19941565 QIKLQGSFRHCZSP-SANMLTNESA-N 499.619 3.858 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1Br 20487674 GNBOOZZPOKWIFP-UHFFFAOYSA-N 476.352 3.971 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1noc(C(C)(C)C)n1 21150978 IBRFQOLUYMSJEK-UHFFFAOYSA-N 456.568 3.554 0 40 JHAB CCOc1ccc(-c2csc(Cn3c(CN4CCN(C)CC4)nc4ccccc4c3=O)n2)cc1 22030300 BJZYXACHNCPIJY-UHFFFAOYSA-N 475.618 3.714 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N[C@H](C)c1ccc(F)cc1 22537245 WEPZWXPXCZFXME-GOSISDBHSA-N 456.539 3.869 0 40 JHAB O=C(CN1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccccc1 22599563 UXNKKIARXDJNPE-VQHVLOKHSA-N 465.903 3.833 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 22748806 QLJPVJBAJDUKAZ-RWTNITNYSA-N 490.581 3.650 0 40 JHAB O=C(C1CCN(c2ccc(-c3ccccc3)nn2)CC1)N1CCN(CCc2ccccc2)CC1 23143107 PIPODVMWZSVAJW-UHFFFAOYSA-N 455.606 3.747 0 40 JHAB CN(c1ccc(OC(=O)c2ccc(-n3ccnc3)nc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 24753334 KGBAIRFIWNRANH-UHFFFAOYSA-N 468.922 3.965 0 40 JHAB Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)cc1S(N)(=O)=O 25067152 NSFQAWOCWDOFES-UHFFFAOYSA-N 455.565 3.949 0 40 JHAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)Cc1csc(-c2cccc(F)c2)n1 25187776 NYUNUCDARYDKPV-UHFFFAOYSA-N 455.511 3.754 0 40 JHAB COc1ccc(OCCN(C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1 25664939 LZAXXLDUGFWCAT-UHFFFAOYSA-N 497.187 3.968 0 40 JHAB CSc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1C(=O)N1CCCC1 26114675 OAUJTKASYXQUKV-UHFFFAOYSA-N 450.651 3.856 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)[C@H](C)Oc2ccc(OC)cc2)cc1 26770635 HTPCTCUUFGLZRL-KRWDZBQOSA-N 495.528 3.649 0 40 JHAB COc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)c(OC)c1OC 27501051 RUUITXTZFXLGFR-QFIPXVFZSA-N 462.546 3.712 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 27595541 GLHBDDCWBJIDDS-HXUWFJFHSA-N 463.987 3.518 0 40 JHAB O=C1CSc2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCc5sccc5C4)c3)cc2N1 29136741 JCKZVZXOYOBOEI-UHFFFAOYSA-N 485.612 3.792 0 40 JHAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O 29435048 UGPNNFNBUPCKBK-UHFFFAOYSA-N 493.585 3.778 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](c2ccccc2)c2ccccc2C)Oc2ccccc21 30870496 KFJNTLMGQUHKNV-RPWUZVMVSA-N 450.560 3.818 0 40 JHAB COC[C@@H](C)N(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 32915698 WEJYBDLOFSKSKG-GFCCVEGCSA-N 491.359 3.820 0 40 JHAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)c(Cl)c4)c3N)c(C)o2)c1OC 33291805 BZKKYTVAVOZCMK-UHFFFAOYSA-N 486.891 3.934 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1 38708714 PYRRYNADQMIXPJ-UHFFFAOYSA-N 463.559 3.669 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc4ccccc24)CC(=O)N3)cc1 40399823 RDHHOJDVKDVUNN-GOSISDBHSA-N 455.474 3.740 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(Br)cc1 44873761 WVQMNNPGETVITJ-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2ccn3nc(-c4ccc(Cl)cc4)cc3c2=O)cc1 46005159 QDKWLGQOXJRFRE-UHFFFAOYSA-N 450.882 3.632 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H](C)n3nc(C)cc3C)c(Cl)c2)c1 48313320 DVGJIGRERIOOLS-OAHLLOKOSA-N 490.969 3.940 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)N1CCCc2ccccc21 57427932 QRIUZVKHTORSDX-UHFFFAOYSA-N 465.962 3.906 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nccs3)n2)cc1C 57776515 KSXMXSLHDOABBO-GOSISDBHSA-N 458.565 3.633 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NC(=O)[C@H](C)OCC(F)(F)F)c2)c1C(F)(F)F 58159279 XOAPXJMROOSSJA-JTQLQIEISA-N 453.339 3.974 0 40 JHAB CC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccccc3Cl)nc12 64587962 BFFGOCMMPASXRJ-UHFFFAOYSA-N 496.011 3.945 0 40 JHAB COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)CN(C)C(=O)c2ccc(Br)s2)C1 65565179 NISBPWVNXNMQBM-CYBMUJFWSA-N 486.819 3.640 0 40 JHAB COc1cc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc(OC)c1OC(F)F 96892218 NCGCEQZGQDHWLP-MHWRWJLKSA-N 458.417 3.777 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Oc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 105512806 OLFPVKJVIUKJQY-FCHUYYIVSA-N 463.493 3.955 0 40 JHAB C[C@H](CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1)OC(=O)[C@H]1C[C@H]1c1cccc(F)c1 106802888 WUCCWUOXJPJQOP-GBLYOKOSSA-N 468.544 3.948 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NCCc1ccccc1 108265489 QBDSULXDQKDSRW-UHFFFAOYSA-N 492.432 3.986 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1Br 109097628 VATQEZCNSDPDMI-UHFFFAOYSA-N 467.263 3.752 0 40 JHAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)C1 139078419 HGCBJAFVZPMZAD-OXQOHEQNSA-N 473.533 3.863 0 40 JHAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)C1 165070164 YFEOXQNUIBJMAC-AWEZNQCLSA-N 464.349 3.890 0 40 JHAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c3cc12 208174749 WQUZMVPVPFKNTM-ZWKOTPCHSA-N 458.514 3.815 0 40 JHAB COC[C@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218242613 ZORPNXOZDPHFCF-XYJFISCASA-N 459.745 3.760 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2cccc(Cl)c2)no1)c1ccc(F)c(F)c1 223395839 CWHQNFBNWYSELA-UHFFFAOYSA-N 484.912 3.531 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)C)CC2)c1 223786578 TWYIMWRLDWSSTQ-UHFFFAOYSA-N 458.624 3.855 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1 223821751 VDTPGCIQOGNGMF-QFIPXVFZSA-N 462.612 3.949 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3C)Oc3cc(C)ccc32)cc1 224507283 PFJQQJJUAPRTKJ-VWLOTQADSA-N 480.586 3.763 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1C 224661166 BSVMMHHRECAKSA-NRFANRHFSA-N 457.640 3.760 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCCCCC1 224775967 XEYACWCDVXHYPR-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB CC(C)Oc1ccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1 224905839 RDUHXUUZWGLOSG-UHFFFAOYSA-N 469.003 3.869 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225181891 PBOPDBCAUDWNDN-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Br)c(C)c1 225466271 VPWUYBUROMXZKA-GOSISDBHSA-N 455.374 3.949 0 40 JHAB Cc1ccccc1-c1noc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)n1 225753182 YKBXTZCPIDYCSN-UHFFFAOYSA-N 492.582 3.948 0 40 JHAB Cc1cccc(N(CCCC(=O)NCCCN2c3ccccc3C[C@@H]2C)S(C)(=O)=O)c1C 225812726 WMNGGQWBGUSQOX-FQEVSTJZSA-N 457.640 3.807 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2ccc3cc[nH]c3n2)CC1 257244692 IMJNNWONOKPOJV-OAQYLSRUSA-N 462.594 3.759 0 40 JHAB Cc1nc2c(c(Nc3ccccn3)n1)CCN(C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C)CC2 257276601 NULHHRSBJDQZKH-FQEVSTJZSA-N 466.586 3.640 0 40 JHAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H](Oc2cccc(Cl)c2)[C@@H]1O 257332582 XXXUVDDHABPEIW-ZLSIYFNSSA-N 489.012 3.728 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1 260767507 NBBOCMBLPBSSOS-OAHLLOKOSA-N 460.581 3.705 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260913751 FXIJYNSJOXDWSX-GCJKJVERSA-N 494.057 3.683 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 261041733 YTXFQXXFKMLNJL-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 261098895 VNPTXZIYBBGANB-GOSISDBHSA-N 494.057 3.746 0 40 JHAB Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)Nc1ccccc1 408548745 UJPCNAATFXXHCT-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(OC)cc2)CC1 408559965 NUGZKAPFLVZAPY-UHFFFAOYSA-N 481.014 3.507 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccccc1 408618006 IPDIGFDXZMNGCQ-UHFFFAOYSA-N 469.950 3.829 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCC1 408703884 VBFNPIWNEOSQJT-UHFFFAOYSA-N 469.607 3.904 0 40 JHAB C[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705187 ZMYMPVXDHIIHNH-HXUWFJFHSA-N 480.586 3.841 0 40 JHAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409068154 KIUOZQSLRZTQRK-GWLUTCJNSA-O 452.893 3.504 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 409076999 CFCLWGJHXLUESY-UHFFFAOYSA-N 455.511 3.614 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409127191 CORCSTYTVVFMIZ-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB O=C(NCCNC(=O)OCC1c2ccccc2-c2ccccc21)NCc1cccc(C(=O)O)c1 521398223 ZUPLAWQOIFVTJT-UHFFFAOYSA-N 459.502 3.723 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCc1cn(C(C)C)c3ccccc13)C=C2 604406047 ZEBMRMYHKYSZEG-UHFFFAOYSA-N 461.562 3.954 0 40 JHAB biogenic CC(C)Oc1ccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)cc1 1615123771 VGPUTGFOXLBXQL-RRPNLBNLSA-N 498.664 3.895 0 40 JHAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCN4CCCCC4)cc3)C2)c1 2037931615 BPATXPPJXCOBRB-MHZLTWQESA-N 454.611 3.502 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 628706 OYAGZEDUZYUVCA-UHFFFAOYSA-N 455.511 3.927 0 40 JHAB COc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)c(=O)[nH]c2c1 917969 CBTMHYLWHYLXFX-GOSISDBHSA-N 496.507 3.925 0 40 JHAB Cc1ccccc1C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334723 FKMRQAGKHUJLTP-KRWDZBQOSA-N 462.941 3.545 0 40 JHAB CCCCOc1ccc(NC(=O)[C@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 2093306 YLJPLASMLMRLTJ-HOYKHHGWSA-N 468.506 3.681 0 40 JHAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cccc2ccccc12 3379227 DTYSLNBLRNFPPB-OAGJVSPASA-N 487.965 3.553 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1 3669750 CYWWQEPLARJJTN-UHFFFAOYSA-N 476.653 3.697 0 40 JHAB O=C(O)c1ccc(N2C(=O)[C@H]3C(C(=O)c4ccc(Cl)cc4)=NN(c4ccccc4)[C@H]3C2=O)cc1 3849281 NFJRTSMFTWSKQO-PZJWPPBQSA-N 473.872 3.655 0 40 JHAB biogenic C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)C1 6283156 UAZRVOTWRZTYOK-MWTRTKDXSA-N 464.570 3.612 0 40 JHAB COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1 8437906 SZWDKYLRWWCXMV-UHFFFAOYSA-N 482.379 3.581 0 40 JHAB COc1cc(C(=O)Nc2ccccc2OCc2cc(=O)n3c(C)csc3n2)cc(OC)c1OC 8603730 BUPLNMIHHXXBEC-UHFFFAOYSA-N 481.530 3.922 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2 8824514 RJFPRKKRSCBFSD-UHFFFAOYSA-N 491.661 3.616 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(F)cc1 8831615 BNKKRTUILNTJNX-UHFFFAOYSA-N 462.550 3.915 0 40 JHAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2C(=O)NCC(C)C)cc(OC)c1OC 8836326 BFCGNEAFJRSGET-UHFFFAOYSA-N 470.547 3.925 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1 8862366 ONSYNMVYYURDGQ-UHFFFAOYSA-N 463.644 3.863 0 40 JHAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 8979539 CAPBJXMCUOHEJT-LJQANCHMSA-N 490.585 3.893 0 40 JHAB CCCn1c(N)c(C(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c(=O)[nH]c1=O 9056123 OLCHSRYFXLLNFW-UHFFFAOYSA-N 473.605 3.684 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)nc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1 9210239 LDOUKTWFQWEZQY-UHFFFAOYSA-N 464.547 3.813 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1 9218944 HLGYBGQWZCADCU-UHFFFAOYSA-N 495.586 3.683 0 40 JHAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 9234523 DWFSUDKTLGRXEG-OAHLLOKOSA-N 482.334 3.964 0 40 JHAB Cn1c(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)nnc1C1CC1 9244458 GXVWKGUQROMSRR-UHFFFAOYSA-N 471.178 3.746 0 40 JHAB Cc1cc(C)n2c(SCC(=O)c3cc(C)n(C[C@H]4COc5ccccc5O4)c3C)nnc2n1 9252438 MRBVYMIVUCNWLW-SFHVURJKSA-N 463.563 3.974 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9289832 BJGPGCURJIMARL-ZDUSSCGKSA-N 487.969 3.981 0 40 JHAB COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1 9449247 KLMQTENCLYVRHF-UHFFFAOYSA-N 450.516 3.941 0 40 JHAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9464062 ULTCIDLLXZRGAP-SANMLTNESA-N 487.556 3.667 0 40 JHAB CC(C)[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1ccccc1 9513862 GFGVLSCEBSUHAI-FQEVSTJZSA-N 480.428 3.862 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N[C@H](C)CCc4ccccc4)C3=O)ccc2c1 9612470 RNBQLIVLGHNJML-CLYVBNDRSA-N 459.546 3.753 0 40 JHAB Cc1sc2ncn(CC(=O)Nc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)c(=O)c2c1C 9640612 JQQIMDZFGAIJAU-UHFFFAOYSA-N 465.560 3.722 0 40 JHAB Cc1cc(C)cc(NC(=O)CSC(Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973827 UMYYNNKYDTUCOH-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ccc(=O)n(CCOc2ccccc2)n1 10428347 YVZUABSWCBMNEM-UHFFFAOYSA-N 451.486 3.914 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2S(C)(=O)=O)cc1 10512282 FOXBKUKJDWCMHR-UHFFFAOYSA-N 472.588 3.553 0 40 JHAB C[C@H](OC(=O)Cc1csc(COc2ccc(F)cc2)n1)C(=O)Nc1ccc2c(c1)OCO2 10754118 XALUSAMGCOGRSB-ZDUSSCGKSA-N 458.467 3.703 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2ccc(Br)cc2F)c1 11725014 PWWQQFPBZKQZTI-UHFFFAOYSA-N 488.379 3.678 0 40 JHAB O=S(=O)(c1ccc2oc(=S)n(CN(Cc3ccccc3F)C3CC3)c2c1)N1CCOCC1 12552948 YNBGOUUHRYEYDU-UHFFFAOYSA-N 477.583 3.746 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)c4c[nH]c(=S)n4-c4ccccc4)CC3)n2)cc1 12590636 ZTVHDCBLMRGTMW-UHFFFAOYSA-N 476.562 3.551 0 40 JHAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC 12711093 ZBCHQFLQFGUTDY-IBGZPJMESA-N 478.549 3.784 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 12753663 OSOVRRORPOMRBW-UHFFFAOYSA-N 457.596 3.524 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C 12816469 JEVFRWLUDFWMFF-OAHLLOKOSA-N 458.609 3.595 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1cccc(OC)c1 12896717 INYILPWPTGPMIB-MWTRTKDXSA-N 455.555 3.834 0 40 JHAB biogenic CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(Cl)ccc2Cl)c(=O)[nH]c1=O 12902917 BJOPWORHXYBEHK-UHFFFAOYSA-N 451.310 3.666 0 40 JHAB Cc1ccc(OC(F)F)c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 12912262 DCIYRRJANYBAOL-UHFFFAOYSA-N 479.457 3.708 0 40 JHAB CCOC(=O)c1ccc(OC[C@@H](O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc1 12944035 UFKGCXRTPHXMOI-QFIPXVFZSA-N 471.513 3.589 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CSc2nc3ncccc3c(=O)n2CC(C)C)cc1 12979686 MGGQHIIMWWHACI-UHFFFAOYSA-N 454.552 3.745 0 40 JHAB CCCCNS(=O)(=O)c1ccc2nc(S[C@H](C)C(=O)Nc3ccc(F)cc3)[nH]c2c1 13075566 FBPGGRLFVXYGHU-CYBMUJFWSA-N 450.561 3.900 0 40 JHAB Cc1cccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1O 13149191 VGZUHQCYXRWCHJ-UHFFFAOYSA-N 480.970 3.714 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)n2)cc1 13165019 BUROWHMIFSWLMV-UHFFFAOYSA-N 463.563 3.737 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)o1 13506637 JEDGSKVRIUEXMY-HSZRJFAPSA-N 467.497 3.883 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccccc1)S(C)(=O)=O 13711670 FQMKDUAVYIWMME-QFIPXVFZSA-N 457.596 3.886 0 40 JHAB CC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)NC(=O)NC(c1ccccc1)c1ccccc1 13810234 SYWRRURMHAELIJ-DEOSSOPVSA-N 487.556 3.630 0 40 JHAB CCN1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 14155353 VDZUWWSASLPSPF-UHFFFAOYSA-N 470.422 3.661 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)ccc1C 14232274 CTMJJAGGILSJFU-UHFFFAOYSA-N 454.596 3.758 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969082 GQWZWBHCJPUACB-HNFJUSDZSA-N 499.998 3.854 0 40 JHAB biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 16009601 WHNFAJLKJUWXOF-DVSDUFGPSA-N 486.753 3.534 0 40 JHAB NC(=O)C1CCN(c2ccc3cccc(OCC(=O)Nc4ccc(OC(F)(F)F)cc4)c3n2)CC1 17170595 GGQXCHANBTXGED-UHFFFAOYSA-N 488.466 3.853 0 40 JHAB Cc1ccc2nc(COC(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)cc(=O)n2c1 19166296 RIFSGKDWYKTXRS-UHFFFAOYSA-N 461.543 3.925 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19499613 MOKXXZCOFQZANF-VWLOTQADSA-N 485.636 3.875 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2cnc(-c3ccc(Cl)cc3)[nH]c2=O)CC1 19937679 CVGQGMAOIUVYCZ-UHFFFAOYSA-N 457.361 3.943 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cccc(Br)c2)cc1C 20015163 FQZJPDPHDDGZQM-OAHLLOKOSA-N 469.401 3.654 0 40 JHAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCN(CCO)CC2)sc2c1CCCC2 20100590 RPMXXCUTDXKJKD-UHFFFAOYSA-N 481.622 3.605 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150790 PJMDWFBVLPZOAQ-RNLGNXJRSA-N 462.546 3.750 0 40 JHAB Cc1ccc(CSCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 20236937 AARCHCPGHCJJCU-UHFFFAOYSA-N 471.442 3.573 0 40 JHAB Cn1c(CN2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)nc2ccccc21 20592000 VZFNQLXBVGQSKP-UHFFFAOYSA-N 455.562 3.913 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2ccccc2OC)cc1 21176472 NNWFQKVXPQGETO-DEOSSOPVSA-N 475.545 3.578 0 40 JHAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1cc(Br)ccc1OC 21473643 AQTWQVHGBLWCQM-UHFFFAOYSA-N 495.317 3.914 0 40 JHAB C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 22513070 HKZLZUQXLSTIJC-INIZCTEOSA-N 488.512 3.809 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 22524997 CURXSOGTVZGVFQ-UHFFFAOYSA-N 487.025 3.692 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCCN(CC(=O)NC(C)(C)C)CC2)c1 22801805 STPMJODYVSYLJI-VWLOTQADSA-N 450.627 3.906 0 40 JHAB COc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)c1OC 22998636 GTZGASUIAKBFCB-UHFFFAOYSA-N 455.580 3.909 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CCC(O)CC3)cc2)c(C)c1C 24715993 MSGKKHYHQCAIMO-UHFFFAOYSA-N 480.652 3.611 0 40 JHAB CCOC(=O)c1c(-c2csc(CN3C(=O)c4ccccc4S3(=O)=O)n2)c(C)n(CC)c1C 24977511 MDCFRJDKJQPTIY-UHFFFAOYSA-N 473.576 3.770 0 40 JHAB O=C1COc2ccc(-c3cs/c(=N\c4ccc5c(c4)OCCO5)n3C[C@@H]3CCCO3)cc2N1 25200023 DCZOJNQQKNPYES-QXXHGPKRSA-N 465.531 3.730 0 40 JHAB O=C1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c2ccccc2N1 26110255 HGOIFQIIXKVPJL-OAHLLOKOSA-N 482.389 3.521 0 40 JHAB O=C1CSCN1CC(=O)N(C[C@H]1CCCO1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 26131844 HJBKGZXOKUAVTA-OAHLLOKOSA-N 471.526 3.874 0 40 JHAB O=C(COc1ccc(F)cc1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 27664081 QONOPPJKSZYNAS-IBGZPJMESA-N 461.486 3.820 0 40 JHAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1 30580992 DIWWHVPEFMTIJS-UHFFFAOYSA-N 487.603 3.685 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2nc3ccccc3s2)cc1 32741000 XMYXVJKWRLREFV-UHFFFAOYSA-N 459.593 3.558 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c1C 32784625 UUWNJSNXBPTDRQ-UHFFFAOYSA-N 483.634 3.584 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)ccc3O)c(=O)n2[C@@H]1c1cccc2ccccc12 33547055 MIMIZTDQSBTNLO-XSZPGNIMSA-N 484.577 3.966 0 40 JHAB CCN(CC)C(=O)COc1ccc(NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)cc1Cl 40074336 TVBLIUOXPVDRDO-OAQYLSRUSA-N 473.957 3.957 0 40 JHAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)cc21 40146677 PCJCIHKITJTTFO-HXUWFJFHSA-N 496.566 3.539 0 40 JHAB O=C(Nc1cccc(-c2nc(C3CC3)no2)c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 40153016 JYYBAUACZIMOKS-UHFFFAOYSA-N 498.469 3.926 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)c1 41158005 MMJIGIBUILVFCL-GOSISDBHSA-N 452.532 3.989 0 40 JHAB O=C(Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54201003 IUSGVXNATMTPGP-FQEVSTJZSA-N 459.365 3.977 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccccc3O)CC2)cc1 57364046 UREJGIBFPKDZKB-AREMUKBSSA-N 470.573 3.901 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1 57426574 ODMCLDAGBLNDDH-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)N[C@H]1CCc2ccccc21 57473008 JOLCJHLXFORNGN-QFIPXVFZSA-N 459.933 3.669 0 40 JHAB CN(C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C1CCCCC1 57504688 VLMOXXKKQPUJDE-UHFFFAOYSA-N 455.536 3.650 0 40 JHAB COc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 57991927 NKFGZHRJHZFHGV-RUZDIDTESA-N 465.550 3.682 0 40 JHAB CC(C)c1nnc2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc3ccccc3n12 64949301 RKXKNSPILHOFOC-UHFFFAOYSA-N 464.570 3.981 0 40 JHAB CS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccc(-c2ccccc2)cc1 96520960 ZBGQCTQMIAFOEL-HUUCEWRRSA-N 481.149 3.915 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CSc3nc4ccccc4o3)C2=O)cc1 96551202 FVBZGPGGGJIIBO-LDADJPATSA-N 469.544 3.781 0 40 JHAB O=C(O)[C@H]1[C@H]2O[C@@H](C(Br)=C2Br)[C@@H]1C(=O)Nc1cccc2ccccc12 100352239 YITMGKVFVZZHQI-CZPYZCIJSA-N 467.113 3.878 0 40 JHAB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccccc1OS(=O)(=O)c1ccc(Br)cc1 101082914 NLNTWFHYHIANSQ-OYUDYFSCSA-N 476.348 3.752 0 40 JHAB Cc1cc(C)cc(NC(=O)CS[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1 101159948 OFJUGCLJDUMRIQ-QGZVFWFLSA-N 494.354 3.912 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=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)c1 101220377 IZPBNGAWAXXAGX-MOMOGRJESA-N 483.564 3.694 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)ccc1Cl 107564123 XNNUYIDRRNUWLZ-GEOUXAIOSA-N 472.950 3.851 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(C)C)cc1 136580801 SJSFEKLGSJHLFZ-NRYAXDJKSA-N 450.583 3.764 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCc2ccccc2)cc1OC 217490222 WTRHOKKOFLGIPG-UHFFFAOYSA-N 470.547 3.535 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223586353 CPANSKNIDFEUOG-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc(F)c(Cl)c1 223599521 VXCGIZFJWGHJTB-UHFFFAOYSA-N 450.919 3.594 0 40 JHAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224045301 FGYCLIDSSKOWKY-QHCPKHFHSA-N 487.666 3.527 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 224634195 PPVAZQWDMYIMGQ-JOCHJYFZSA-N 493.629 3.825 0 40 JHAB COc1cccc(N(Cc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)S(C)(=O)=O)c1 224693384 AFIMLMFITOQWOS-UHFFFAOYSA-N 484.574 3.609 0 40 JHAB COc1cccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224947314 KUFUUHVEGHBRAT-IBGZPJMESA-N 484.593 3.957 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225112432 VVGGAXNWTHVAFI-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225188748 PTYDZPZEPCEBKQ-DLBZAZTESA-N 498.020 3.577 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc2n1Cc1ccc(Cl)cc1 225788342 ZNNJHTNWRLLLNH-UHFFFAOYSA-N 480.055 3.919 0 40 JHAB COC(=O)C1=C(C(=O)OC)[C@@](C(=O)OC)(C(=O)c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1 254800841 MBESEODQSDQAFR-OUTSHDOLSA-N 499.519 3.685 0 40 JHAB O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)nnn2C1CCCCC1 257285483 PHIUMHSOFNXJAS-UHFFFAOYSA-N 463.357 3.818 0 40 JHAB COc1ccc([C@H]2CN(C(=O)c3ccc(OC)c(NCc4ccncc4)c3)CCN2C(C)=O)cc1 257301063 RWVQEJHBAPGAJB-RUZDIDTESA-N 474.561 3.757 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)cc1NCc1cccnc1 257342983 ZQWFDNHCOIOXAT-HHHXNRCGSA-N 457.578 3.659 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(Cl)c(Cl)c1 408597354 VBJFKICJTWNDDY-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1 408615711 CNLOJIDLQIMJJF-SFHVURJKSA-N 473.595 3.505 0 40 JHAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C 408621641 LUDDMZIXDYPBMN-UHFFFAOYSA-N 477.630 3.841 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1 408661830 ONLGESGYXKRMBR-FGZHOGPDSA-N 490.512 3.505 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)c1 408662965 OJPGRXHWSXZRQW-RTOPAQNCSA-N 462.502 3.610 0 40 JHAB 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(F)cc1 408663263 YISDSNWLSPQMBG-LVNJIZSUSA-N 452.869 3.526 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409260411 PYHYFVPIVMSVEH-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2Br)CC1 409377626 IUHMBZPOOHNAEU-UHFFFAOYSA-N 467.385 3.806 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(C)on3)CCO2)C1=O 643556880 QOROOJFCVWLVOW-AREMUKBSSA-N 469.582 3.628 0 40 JHAB CCN=c1[nH]n(CC(=O)Nc2cc(Cl)ccc2OC)c(N)c1-c1nc(-c2ccccc2C)no1 1889122685 PXSULWJQCOVJFH-UHFFFAOYSA-N 481.944 3.645 0 40 JHAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)COc4ccc(C)c(C)c4)cc3n2)cc1 678411 FPVRVYJICSQDEE-UHFFFAOYSA-N 461.547 3.938 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccccc2S(=O)(=O)CC(=O)N2c3ccccc3C[C@H]2C)cc1 929808 MIFHJOSQZUJYPB-LJQANCHMSA-N 478.570 3.764 0 40 JHAB COc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)C1 1364144 ZNKWEXKGDOYPQH-HNNXBMFYSA-N 453.495 3.791 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1F 1802864 ORMATBPBZCTPKB-ZMUHTPIZSA-N 474.916 3.730 0 40 JHAB Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2136788 PAJYZTOAWHRLFC-BLVKFPJESA-N 484.892 3.521 0 40 JHAB biogenic Cc1cc(C(=O)COC(=O)/C=C/c2ccco2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 2660308 LXGRAQBAJCQZEN-OUKQBFOZSA-N 459.502 3.924 0 40 JHAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(F)c1 8623207 UJTSBEISHLWEPV-ZYLNGJIFSA-N 469.580 3.619 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)CC2)cc1 8829631 DDOYRHFQKHYHMM-UHFFFAOYSA-N 493.960 3.687 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C 9256015 QCYHHESSRRMSHZ-MOPGFXCFSA-N 463.607 3.621 0 40 JHAB COc1cccc(C2=NN(C(=O)CNCCO)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 9260627 WSYSORJHOQTQPQ-HHHXNRCGSA-N 495.583 3.808 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9302530 NXHKVPCUYOARSA-CHWSQXEVSA-N 462.576 3.812 0 40 JHAB Cc1cccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2CCc3ccccc32)c1 9369081 GVRXHLPDADVFEH-UHFFFAOYSA-N 473.558 3.780 0 40 JHAB COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 9380246 LKACZRKVNXSLEG-JOCHJYFZSA-N 494.494 3.999 0 40 JHAB COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3n2)cc1 9382110 NTUJACGIARZOTJ-UHFFFAOYSA-N 450.520 3.571 0 40 JHAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1OC 9409200 XLTPHOIOHRWQAC-DEOSSOPVSA-N 451.523 3.897 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2C)CC1 9426873 SIUWAKHWIKGLLI-UHFFFAOYSA-N 493.589 3.686 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc2c(c1)OCO2 9442549 MHHYPRSVZLNLKP-QGZVFWFLSA-N 456.499 3.723 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9463413 IXUCXEFZOQNAJP-UHFFFAOYSA-N 482.896 3.708 0 40 JHAB CCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 9492365 ZFXWXRXPFYQTAH-RFBIWTDZSA-N 475.574 3.988 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)NC4CCCC4)nnc23)c1 9495271 KYNVKPMJPSYTBD-HNNXBMFYSA-N 463.563 3.581 0 40 JHAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)NC[C@H]1COc2ccccc2O1 9499924 YVXQFNOPPNHACI-AWEZNQCLSA-N 462.325 3.547 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)C13CC4CC(CC(C4)C1)C3)c(=O)n2CC(C)C 9716328 DDGAVXVEEPLPFP-MBBDBFLNSA-N 483.657 3.537 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9727869 OSEYDFVMHRLQGN-UHFFFAOYSA-N 494.548 3.982 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2ccc(F)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973681 RDNVLVINESDAIV-UHFFFAOYSA-N 490.944 3.833 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCC1 10119356 SSXDDCXPPSJZFG-UHFFFAOYSA-N 475.419 3.919 0 40 JHAB CCc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n2C)cc1 10252163 DILGZNJFFFISCF-UHFFFAOYSA-N 470.360 3.966 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)n2)c1 11132469 OZBKNHXFGQFABP-YIONKMFJSA-N 458.536 3.704 0 40 JHAB CCCn1c(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc2sc3c(c2c1=O)CCCC3 12322132 BPKJEIAZZQGUKI-UHFFFAOYSA-N 496.633 3.726 0 40 JHAB COc1ccc(NC(=O)C2(N(C(=O)CNC(C)=O)c3ccc(OC)cc3)CCCCC2)cc1 12364265 OIFHIRKWFRDBSR-UHFFFAOYSA-N 453.539 3.515 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4C)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 12497838 IBZBIEOVNWOVDH-FYBXHKAZSA-N 482.602 3.509 0 40 JHAB Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12714586 CZMPLMSVEBJUOG-NRFANRHFSA-N 495.605 3.789 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 12732451 IPBVTQSMCOMOBR-UHFFFAOYSA-N 489.347 3.909 0 40 JHAB Cc1sc2ncnc(N[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2c1C 12978749 CZPYZHYXXMFRDU-AWEZNQCLSA-N 459.597 3.532 0 40 JHAB COc1ccccc1-n1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2cc(Cl)ccc2c1=O 12988176 BPEUOIDSXGYMCX-ZBFHGGJFSA-N 473.982 3.824 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1 12988868 DOCHFRWZJJLBBS-LBPRGKRZSA-N 451.449 3.587 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)cc1 13083323 VVQREERFZXJHHK-KRWDZBQOSA-N 478.940 3.657 0 40 JHAB Cc1ccccc1N1CCN(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1 13098144 PGVMQYLRVAFKTJ-UHFFFAOYSA-N 468.601 3.851 0 40 JHAB O=C(NCCCn1ccc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 13109496 HOYQTQSISXWLAT-UHFFFAOYSA-N 477.542 3.991 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 13129395 QENIVFZTMBQNGI-QHCPKHFHSA-N 468.550 3.692 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1c2ccccc2Oc2ccccc21 13141473 SWEKNKKKISRMQN-UHFFFAOYSA-N 480.542 3.592 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500955 NOOUAPNSCCNUOR-NRFANRHFSA-N 494.621 3.991 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCCO4)n1 13503642 ZNWWJWIVGLSCSY-UHFFFAOYSA-N 473.576 3.861 0 40 JHAB COc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506063 NZYLDURUTPCSMI-XMMPIXPASA-N 495.601 3.908 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccc(F)cc1 13508320 YPGQKRTYGUKGGK-AREMUKBSSA-N 489.551 3.670 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1 13591702 MTHZTQXGMPMNMC-KNUWZQJKSA-N 475.998 3.875 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 13857096 ACSUSBRSRKQLKL-WPOPCZOYSA-N 488.540 3.579 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 14228514 HZHPRRXETMMGBU-HXUWFJFHSA-N 473.624 3.675 0 40 JHAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 14242416 YZGKIMLGAPRWHR-LJQANCHMSA-N 495.601 3.680 0 40 JHAB Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2)n1 15672552 KXWAULXQZUGWCP-NSHGMRRFSA-N 454.621 3.670 0 40 JHAB biogenic,in-vitro CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1 15880154 VHZODTOCWCAEOT-UHFFFAOYSA-N 462.641 3.727 0 40 JHAB CNc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2ccc(C)cc2)no1 17051886 XLPBHAROQGGQCN-UHFFFAOYSA-N 451.918 3.502 0 40 JHAB O=C(Nc1ccc(F)cc1F)c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2 17192478 PXNULXHABYYWMJ-QGZVFWFLSA-N 450.445 3.848 0 40 JHAB CCOC(CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CN(C)CC4)OCC 20357918 BSJLBTGNWHWFOO-UHFFFAOYSA-N 485.635 3.574 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(Cc4ccccc4)CC3)cc2)cc1 21822193 KRHYTDARIBSZRT-UHFFFAOYSA-N 458.562 3.704 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(COCC(F)(F)F)cc3)CC2)c1 22196539 RDQNHSVYPTYRTM-UHFFFAOYSA-N 470.513 3.529 0 40 JHAB C[C@@H]1CC(=O)c2cnc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2C1 22933479 IXGIWOPNQMQECZ-FQEVSTJZSA-N 469.589 3.587 0 40 JHAB CCOc1ccc(CCNC(=O)COc2cccc(I)c2)cc1OCC 23055047 SLQKQYWCGHCNIS-UHFFFAOYSA-N 469.319 3.826 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)sc2c1CCC2 23514791 HLLIQFQCOGMXDB-UHFFFAOYSA-N 491.562 3.554 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)N2CCOCC2)cc1 23555187 CQYIZMSTVOBLCP-SANMLTNESA-N 486.572 3.725 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 23695815 HEKUZDAYSWIPAI-INIZCTEOSA-N 450.944 3.556 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCC1 25266895 LKBUECBZSFJDMF-QFIPXVFZSA-N 488.610 3.655 0 40 JHAB COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 30758706 KYOUTMZDIISUHS-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3ccnc3)nn1-c1ccc(C)cc1)C2 31807964 MUUOHXMAHXOHMQ-UHFFFAOYSA-N 457.534 3.786 0 40 JHAB Cc1cc(C(=O)Nc2cccc(N3CCNC3=O)c2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 32936012 IBWREJOPUMMOJF-UHFFFAOYSA-N 470.595 3.506 0 40 JHAB COc1cccc(N2CCN(C(=O)C3CCN(c4ncnc5c4oc4ccccc45)CC3)CC2)c1 33290448 TXKTUVFJAKASEW-UHFFFAOYSA-N 471.561 3.950 0 40 JHAB COc1cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc(OC)c1 35372954 JBBQXKYIPODCMN-UHFFFAOYSA-N 452.580 3.699 0 40 JHAB COCCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 36447000 BCMKYXNIPQDQSX-DEOSSOPVSA-N 499.571 3.651 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCC2)cc1 44857246 RYVSAIDXMNUTJV-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB COc1ccc(NC(=O)CCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 46569561 UQNWVNSZGQRJJR-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB CCc1ccccc1O[C@H]1C(=O)N(CCCCN2CCOCC2)[C@H]1c1cc(OC)ccc1OC 48237311 ICJLJAQZPGMOQV-IZZNHLLZSA-N 468.594 3.710 0 40 JHAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3ccc(N(C)C)cc3)CC[C@H]1CC(=O)O)=NCC2 49590406 XZQAQMQWDJBKMP-FPOVZHCZSA-N 493.604 3.758 0 40 JHAB biogenic,in-vitro O=C(c1cccs1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 49890341 PUEBTWQVHDKFPR-CJRSTVEYSA-N 484.533 3.918 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(C)ccc5C)nc34)n2)c1 57503105 QWEXSEAPBHGROU-UHFFFAOYSA-N 454.490 3.777 0 40 JHAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(c3cccc(C)c3C)CC2)cc1 57671722 NQKWJRUBZKASSB-XMMPIXPASA-N 482.654 3.549 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)cc1 67208377 PJPAWCCGKMIYIA-UHFFFAOYSA-N 467.485 3.527 0 40 JHAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccccc2Br)c1=O 67217850 FVHVZPJETPOXGR-UHFFFAOYSA-N 484.375 3.601 0 40 JHAB COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1OC 67237437 PMOYWMUKILTDJS-UHFFFAOYSA-N 468.510 3.909 0 40 JHAB O=C(NCc1ccc(Cl)cc1)c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1 96037712 BBIMZIHVMDEEEX-UHFFFAOYSA-N 451.958 3.775 0 40 JHAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)S1 96116885 HQMRELZIVKVIBH-ORAYPTAESA-N 468.535 3.763 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1 101084409 RDPTVCKMOMNUHL-ZCLKUGBOSA-N 495.535 3.732 0 40 JHAB CCN(CC)CCn1c(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)nc2ccccc21 102402452 GDRSPEDAPNAROY-ZRCGQRJVSA-N 479.625 3.683 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccc(OC)cc1 103828320 VJIGETJFIOFFEW-JOCHJYFZSA-N 469.563 3.913 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)Cc2ccccc2)c1 108817729 UKKZEZJMZDIJNN-UHFFFAOYSA-N 484.574 3.850 0 40 JHAB Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NCC(C)(C)O)n2n1 118901744 PUJFXPWIBOJQHB-OAHLLOKOSA-N 453.497 3.518 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cc(Br)cc(Cl)c2O)C1=O)N1CCCCC1 205817431 ZJLJGNUSLVTVPA-NTUHNPAUSA-N 459.749 3.857 0 40 JHAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12 208175343 VZXXKDXPNLDDQT-AZUAARDMSA-N 462.546 3.630 0 40 JHAB CN(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 222710128 SKDHVXPIFMFIOG-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN(C)c2ccccc2)cc1OC 223086422 FBQWAMISVIUNSP-PYCFMQQDSA-N 463.534 3.710 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(C)C 223389372 HFKRPCSUHJAPMW-SFHVURJKSA-N 460.596 3.639 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223492258 XZVLQYFQJINARI-LJQANCHMSA-N 464.559 3.799 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 223594241 KTOJMHNLQQJQIH-SFHVURJKSA-N 456.564 3.588 0 40 JHAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224308421 POAVMHNKESQKDL-IBGZPJMESA-N 474.623 3.731 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224760061 GPJXIOOBSDIFAX-UHFFFAOYSA-N 486.521 3.824 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(C)ccc1C)S(C)(=O)=O 225116398 FGSQNAZXSGRDRJ-KRWDZBQOSA-N 461.609 3.883 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225224053 FXCBJRCNIZCFHB-VQTJNVASSA-N 491.629 3.541 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225524208 YVRBMZPIUDFHEG-NRFANRHFSA-N 495.645 3.856 0 40 JHAB CN1CCN(C(=O)C[C@H]2CN(C(=O)C3CCC(F)(F)CC3)CC[C@@H]2Oc2cccc(Cl)c2)CC1 257219227 DGCCSZLJBYKRSC-UGKGYDQZSA-N 498.014 3.926 0 40 JHAB Cc1nc2ccc(NC(=O)CN3CCO[C@H](c4cc(CCOc5ccc(F)c(F)c5)[nH]n4)C3)cc2[nH]1 257244423 ILGPGYVXPWWEDS-DEOSSOPVSA-N 496.518 3.506 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 260793439 PLXZNLPKSRMQOS-GOSISDBHSA-N 462.612 3.733 0 40 JHAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(OC)c(OC)c1 260905648 RIRCRIAJMJHEKK-PXNSSMCTSA-N 464.559 3.511 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1OC 408558948 UREKIHCJGDSQOK-IBGZPJMESA-N 454.548 3.896 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)c1 408564228 TYCHDXCZMDPUHT-UHFFFAOYSA-N 464.518 3.946 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1Cl 408598185 XRQBOPLEENRGGV-FRKPEAEDSA-N 465.289 3.948 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1OC 408628313 WPBCOPVEAGWIBD-UHFFFAOYSA-N 484.618 3.984 0 40 JHAB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408641255 CCYXICKYDABVMN-LZQZEXGQSA-N 466.921 3.928 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408656323 HOPPGCGMTOOJDW-HSRATRFUSA-N 488.540 3.579 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)c(C)c1 408659327 KTMGULWTVQTDIG-COPCDDAFSA-N 460.530 3.942 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccco1 408703866 USPDFXKRYVRJDC-UHFFFAOYSA-N 452.598 3.516 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1Br 409151811 IEDVPICJZCFTAM-REZTVBANSA-N 491.319 3.861 0 40 JHAB Cc1cc(OCC(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)ccc1Cl 643554523 BWNORVNRYIYBHD-AREMUKBSSA-N 486.996 3.546 0 40 JHAB O=C(c1ccnc(C(F)(F)F)c1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 2055781432 DLWAPLNIHBRRMS-OFVILXPXSA-N 496.489 3.533 0 40 JHAB O=C(COc1cccc(Br)c1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 958055 RUQUAGHAUONNGY-UHFFFAOYSA-N 462.325 3.662 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(Br)c2)c1NC(=O)/C=C/c1cnn(CC)c1C 2769328 HKDFYLCVTMKTBM-MDZDMXLPSA-N 472.343 3.988 0 40 JHAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(F)cc2)nc2ccccc12 3215799 CZNODIWGYRGBJZ-UHFFFAOYSA-N 487.487 3.775 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O 3239519 XCJIDTJSXASNIO-UHFFFAOYSA-N 496.585 3.791 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)NC[C@H]1CCCO1 3484714 FWXXAAXRTATONF-CQSZACIVSA-N 473.595 3.852 0 40 JHAB C[C@@H](NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1 6283194 NGTCDICMAXWHKF-GOSISDBHSA-N 480.634 3.689 0 40 JHAB COC[C@@H](C)n1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2ccccc2c1=O 8768752 TXMUBLFWYFMXGV-CQSZACIVSA-N 468.535 3.963 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccc2OC)s1 8912407 JWSWGUDRBDWQRZ-UHFFFAOYSA-N 466.606 3.699 0 40 JHAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21 8959313 YVIHBSHVTVEAQP-UHFFFAOYSA-N 463.534 3.719 0 40 JHAB Cc1nc(CSc2ccccc2C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cs1 8988261 AZYYDVIDOKUJPV-SFHVURJKSA-N 496.676 3.572 0 40 JHAB COc1ccc(CC2(CNc3cccc4ccccc34)C(=O)N(C)C(=O)N(C)C2=O)cc1OC 8993367 CRSYZSXKPGYIMP-UHFFFAOYSA-N 461.518 3.548 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccccc3C=C[C@H]21 9144459 XWCNJMIACPRZFV-VPBXCIAMSA-N 478.504 3.746 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9223482 XRSWQJAVHALROU-QFIPXVFZSA-N 458.484 3.583 0 40 JHAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(Br)c2)n1C 9262610 UVVNGXXRKYNYOX-ZDUSSCGKSA-N 474.384 3.799 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1C 9356480 KRZNGUHLKHPDTQ-INIZCTEOSA-N 470.576 3.552 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)cc1 9467857 GZXLXOQZJGPOOX-UHFFFAOYSA-N 490.585 3.916 0 40 JHAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)c(OC)c1OC 9545470 RZQVGXYSXQZBBA-UHFFFAOYSA-N 492.594 3.927 0 40 JHAB COc1ccc(-c2nc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2C)cc1 9545781 UCGNILJXZNTQGV-LFYBBSHMSA-N 499.614 3.800 0 40 JHAB CCOc1cc(C(=O)Nc2ccccc2N2CCN(CC)CC2)ccc1OCC(=O)N1CCCCC1 9616524 GFQGYCOFCHZJIK-UHFFFAOYSA-N 494.636 3.871 0 40 JHAB Cc1sc2nc([C@@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)[nH]c(=O)c2c1C 9643368 VOKVNNOOXYMRJA-MRXNPFEDSA-N 482.635 3.931 0 40 JHAB C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9664983 RXFSJMPRAVRQRB-FNHZYXHNSA-N 486.985 3.957 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C 9666061 IWAVCUFEDFOWIJ-CQSZACIVSA-N 494.042 3.814 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3COc4ccccc4O3)c2)c(=O)n(-c2ccccc2)n1C 9666845 CPXPJKFONBSTBY-QHCPKHFHSA-N 484.512 3.515 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)ncnc32)cc1 9851434 JUCGLBCONQCDNN-UHFFFAOYSA-N 497.481 3.590 0 40 JHAB O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851756 LTZVANVWDNQFJQ-UHFFFAOYSA-N 475.556 3.899 0 40 JHAB CCCCOc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)ccc32)cc1 9925765 LONQFAUCNYPYSE-VWLOTQADSA-N 480.590 3.876 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1 10586326 XQPJYPUYQQNXSF-UHFFFAOYSA-N 495.509 3.689 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1 12140727 SHKQRKDJMYMJNZ-UHFFFAOYSA-N 453.454 3.740 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)c1 12478024 NOCAWKAXTNHRLS-QFIPXVFZSA-N 476.537 3.832 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCNS(=O)(=O)c1cc(C)ccc1C 12480849 NKPRVMRQHSRLLA-UHFFFAOYSA-N 486.421 3.766 0 40 JHAB Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc1 12481617 ZQGOGQCNXNBPIX-YIXXDRMTSA-N 489.620 3.938 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 12489759 CYUDVOJKCRATNG-QPPBQGQZSA-N 495.576 3.687 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3nc(C)no3)ccc2N2CCCCC2)cc1 12508582 MPANTXRPYQFSMR-UHFFFAOYSA-N 499.593 3.749 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCCO4)ccc2C)c1 12552093 XYRWWXPJVUAXIG-UHFFFAOYSA-N 452.532 3.805 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 12574460 SGSRAKKUCIEUPL-NRFANRHFSA-N 490.988 3.907 0 40 JHAB CCn1c(/C(Cl)=C/c2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12602297 ZWZCGELNTKQREA-RGEXLXHISA-N 461.971 3.823 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 12604606 NOUXEAGMPBXQAS-UHFFFAOYSA-N 453.630 3.509 0 40 JHAB COc1ccc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)cc1S(=O)(=O)N(C)C 12689065 VHBNYKGBQDEGCM-UHFFFAOYSA-N 494.573 3.513 0 40 JHAB O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(c2ccccc2O)CC1 12762893 SFSOHMWJMMNANP-JLHYYAGUSA-N 454.530 3.981 0 40 JHAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 12774994 QZUFFUQFWSZXRU-NRFANRHFSA-N 483.556 3.525 0 40 JHAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12785686 MFOYWPAHDHMAGI-XMMPIXPASA-N 469.497 3.619 0 40 JHAB CN(CCOc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 12852735 PUPPRKCEXVHKIZ-UHFFFAOYSA-N 454.523 3.728 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCC[C@H]2CNC(=O)Nc2ccccc2)cc1OCC 12937070 KVLONXAJPMASDA-IBGZPJMESA-N 461.584 3.849 0 40 JHAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1I 12949154 SKUJPYRUWVZEAA-UHFFFAOYSA-N 497.358 3.529 0 40 JHAB CC[C@@H](C)[C@@H](C(=O)OCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC)c1ccccc1 13063333 ZXYUUGFFSOMGLY-KBMIEXCESA-N 499.633 3.950 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCn3c(=O)oc4ccccc43)n2)s1 13101995 KPNGWBCJMDRUOJ-UHFFFAOYSA-N 456.549 3.835 0 40 JHAB COc1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 13527336 XYFNPVYTBZMPGC-UHFFFAOYSA-N 482.558 3.547 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1 13579054 ZWZQUIXNKPIKLD-RTWAWAEBSA-N 464.518 3.958 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 13718532 GVPOIJWMFFSWHZ-HVHOJJEHSA-N 464.477 3.688 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 14095957 DPEQXWNIRNLIBH-OAHLLOKOSA-N 487.541 3.881 0 40 JHAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(Sc4nc5ncccn5n4)c23)cc1 14706416 FQJDHNSSVGIBPX-UHFFFAOYSA-N 461.576 3.779 0 40 JHAB Cc1cccc(-c2nc3c4ccccc4n(CC(=O)N4CCN(c5ccccc5F)CC4)c(=O)n3n2)c1 15823781 YHLQOFQGBDCYCT-UHFFFAOYSA-N 496.546 3.508 0 40 JHAB COc1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 15898194 ZXHQGRKKXJXGCR-HNNXBMFYSA-N 452.960 3.929 0 40 JHAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 16751857 VKPGMMHAXNHODG-UHFFFAOYSA-N 499.036 3.861 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)cc2c1 19823721 BYPSSXKUSUTSDU-UHFFFAOYSA-N 496.652 3.829 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2SC)cc1OC 20005661 NWTKSLHXSCJXMY-FQEVSTJZSA-N 486.615 3.954 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 20019155 XZYBCIHUTYEDDR-RBUKOAKNSA-N 498.601 4.000 0 40 JHAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 20150675 BHJWDUQWWDQANZ-ZBNTXBBCSA-N 472.994 3.763 0 40 JHAB Cc1cc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(C)(=O)=O)ccc1Br 22365026 WFXKVVOCODEHRU-LJQANCHMSA-N 451.386 3.717 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC(c2nc3ccccc3s2)CC1 23200413 ZKOSQZVFNZKDMQ-LJQANCHMSA-N 485.631 3.773 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(-n3cnc4ccccc43)cc2)N2CCOCC2)cc1 23742792 XNVRPKNIZUSEAN-SANMLTNESA-N 456.546 3.837 0 40 JHAB COc1cccc(C(=O)NCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)c1 24775996 CHKXXMOYAFMBQX-UHFFFAOYSA-N 460.353 3.874 0 40 JHAB Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1C 26740608 IGYGTBLZHRVZQW-NRFANRHFSA-N 450.543 3.755 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N(C)Cc1nccn1C(F)F 29181349 SSMMBCHCOQOXGG-UHFFFAOYSA-N 452.458 3.799 0 40 JHAB COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 32125310 ADQLGNGEXRBECZ-UHFFFAOYSA-N 474.586 3.784 0 40 JHAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1csc(COc2ccc(F)cc2)n1 32776477 SNOSDLFRBXYTQH-VWLOTQADSA-N 495.532 3.903 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1ccccc1COCc1ccccc1 32925793 PEDJXPREJADBCW-AREMUKBSSA-N 478.614 3.796 0 40 JHAB CN1CCc2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2C1 32997957 XRMKSSIBIPYZSQ-FQEVSTJZSA-N 450.564 3.607 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)Cc2ccccc2)cc1C 34745053 PCRLRXYWONSFBJ-UHFFFAOYSA-N 452.576 3.819 0 40 JHAB C[C@H](NC(=O)NC[C@H]1CCC[C@@H](CNC(=O)N[C@H](C)[C@H](O)c2ccccc2)C1)[C@H](O)c1ccccc1 35188609 NDOPSHDTPFIOSL-KHTDVAIGSA-N 496.652 3.635 0 40 JHAB COc1cc2c(cc1OC)[C@@H](C)N([C@@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 35808526 LQIOZJXJVQXFJG-FZKQIMNGSA-N 459.340 3.718 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21 35844056 OIRQYYWGWGDPGU-ZHSNQQFMSA-N 456.329 3.733 0 40 JHAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C1(c2ccccc2)CCOCC1 38561896 BUJTTYTVCSBWTF-HXUWFJFHSA-N 462.637 3.546 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2=O)cc1 40066843 WQPXXSKJMLDJED-KGLIPLIRSA-N 466.412 3.517 0 40 JHAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 40388923 XPTCASQGILNLQU-JQWIXIFHSA-N 483.878 3.743 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 59418552 UOWMBPZTJUXNFS-CBIIRDDDSA-N 474.538 3.553 0 40 JHAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)N2CCc3ccccc32)c1=O 64791390 LGNLQMRUYOKGPX-UHFFFAOYSA-N 466.541 3.847 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67689738 FITCJIJGQQGAHD-XMMPIXPASA-N 499.011 3.732 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)cc1 67694770 ZSMPMKNJQVVFQZ-UHFFFAOYSA-N 489.475 3.939 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4C)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 100421981 VBQBEGBSSXNDNY-MNGFJMBLSA-N 484.552 3.912 0 40 JHAB Cc1ccc(NC(=O)COc2cccc(/C=C3\NC(=O)N(CC(=O)Nc4ccccc4)C3=O)c2)cc1C 108114244 YOHPACCNVIFVQR-IWIPYMOSSA-N 498.539 3.852 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222667202 RYFONHDIRHSVIL-NRFANRHFSA-N 487.666 3.873 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222687302 RCLBRAQKCGMUPE-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223046890 RHIWYLQTFHVPHH-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223054475 BEAYHGKMEAJRRW-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 223242877 VURZYARLMCOOPG-VXKWHMMOSA-N 450.564 3.964 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3cccc(C)c3C)CC2)cc1 223950305 JNBSZUXDJSCJNZ-UHFFFAOYSA-N 462.637 3.621 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1 224035438 HLDLMIVWNSWSOW-UHFFFAOYSA-N 470.635 3.894 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224121254 ZMAZLOQQGQGWGV-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224219154 RXEOHKLVWQITAS-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224529815 SSXPJUMUJCWGJX-JOCHJYFZSA-N 494.057 3.686 0 40 JHAB C[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224629700 IKHSETOZTDMRMF-KRWDZBQOSA-N 483.556 3.772 0 40 JHAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(C)c4)CC3)s2)cc1 225035958 BTBMQKQTPOPINY-UHFFFAOYSA-N 486.619 3.703 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225146674 WDFUVEUZBBOWRM-LJQANCHMSA-N 494.057 3.748 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1 225497272 CEIUXKHQQBVUGS-DNQXCXABSA-N 454.559 3.879 0 40 JHAB CCCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225538368 AJYSSDKZCYHGFR-HXUWFJFHSA-N 462.587 3.764 0 40 JHAB CCCc1ccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)o1 257203855 ARYGFJIPQUEWCR-SANMLTNESA-N 490.044 3.700 0 40 JHAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1 257311959 ULTPVVBTOMHYMX-FQEVSTJZSA-N 471.540 3.949 0 40 JHAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)S(C)(=O)=O 260899463 LDQQBWDVZYUCNU-QFIPXVFZSA-N 480.586 3.839 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 260956895 KPAFUBDEVRGNGL-OALUTQOASA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1F 408557928 OVGJGQDTYAMOBX-UHFFFAOYSA-N 488.537 3.625 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1OC 408558953 UREKIHCJGDSQOK-LJQANCHMSA-N 454.548 3.896 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)c1 408657506 UJWFSDINIKTEPW-ICSRJNTNSA-N 466.921 3.930 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)c(C)c2)cc1 408674827 IWSYWGVZHWGDHX-UHFFFAOYSA-N 486.546 3.839 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408850815 RPRMZGQMBBOTNV-CVGPFBNFSA-N 480.561 3.725 0 40 JHAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409147885 ZYOWSFPAXYVYFY-JWGURIENSA-N 481.574 3.987 0 40 JHAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409156480 NVXFFYODBWQZSL-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409173355 PKCYHTPNEMFVDT-KRWDZBQOSA-N 458.613 3.921 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 409313230 NPVFVLKMTHVYFZ-UHFFFAOYSA-N 491.919 3.903 0 40 JHAB O=C(NC[C@@H](O)COc1ccc(C(F)(F)F)cc1)N[C@H](c1ccccc1)c1nccs1 510593683 AGOWQSJFWCIGKZ-SJLPKXTDSA-N 451.470 3.990 0 40 JHAB Cn1c([C@H](Cc2ccccc2)NC(=O)[C@@H]2CC(=O)N(CCc3ccc(O)cc3)C2)nc2ccccc21 524734963 NSVFCNQDCWVOBX-RDGATRHJSA-N 482.584 3.770 0 40 JHAB C[C@@]1(c2ccc(CNC(=O)c3cc(-c4ccccc4)n(-c4ccccc4)n3)cc2)NC(=O)NC1=O 586819636 IVYNAUBEBQKTHY-MHZLTWQESA-N 465.513 3.524 0 40 JHAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCCc2ccncc2)Cc2ccccc21 643554399 IFJLNKSIPPXYBV-UHFFFAOYSA-N 466.626 3.527 0 40 JHAB CN(C)C(=O)CN1CCOC[C@@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 2037849900 GOIUJXGBAVKYEX-SFHVURJKSA-N 469.586 3.667 0 40 JHAB O=C(CCc1ccccc1F)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 2055784407 WEEILQCWCSEXFM-RBJSKKJNSA-N 473.548 3.577 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@@H]1CCCO1 915318 XPVNLYMLMDGZRU-SFHVURJKSA-N 499.568 3.726 0 40 JHAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1 933291 RREKPAPLWOHSIA-UHFFFAOYSA-N 469.028 3.914 0 40 JHAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1C 1224580 GVOVINTWWSTCLF-NRFANRHFSA-N 479.602 3.929 0 40 JHAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 1374877 CDWLVERZDHIATM-JOCHJYFZSA-N 490.564 3.823 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 1445253 OMFVFRCQQKTJAF-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)c(OC)c1 2100475 AKFCVRVKCPKTNF-BKMJKUGQSA-N 459.546 3.813 0 40 JHAB biogenic NC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3266517 LGQIFANWPKYXPR-UHFFFAOYSA-N 458.396 3.738 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 3290377 DTMKAVBOSODKHS-UHFFFAOYSA-N 455.536 3.785 0 40 JHAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1 3307517 NCIQCUSZXDIGRF-DEOSSOPVSA-N 466.559 3.813 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 4411639 OZLLQNYPEWLMHE-HXUWFJFHSA-N 482.566 3.581 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCCCCC1)OCCO3 6445173 XTVRXMKAZFARRY-QHCPKHFHSA-N 464.570 3.756 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(C)c(C)c1 8604773 VMFSWTBLAMMYAA-UHFFFAOYSA-N 490.578 3.802 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(COc2ccccc2Cl)n1C 8901755 UJKVISKXHZMAPJ-AWEZNQCLSA-N 471.970 3.904 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1NS(=O)(=O)c1ccc(F)cc1 8928474 MZPMZQZTOKUNAX-MGPUTAFESA-N 462.543 3.787 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCc3ccc(Cl)cc3Cl)CS[C@H]21 8952107 PEUQONCNQKBLCG-VBKZILBWSA-N 453.347 3.897 0 40 JHAB biogenic O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9124943 QHNITQPUEFLOCV-UHFFFAOYSA-N 454.523 3.695 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2CC)C1 9125458 FVALMAIQPXWVKV-FQEVSTJZSA-N 499.633 3.814 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1 9253921 VVWFLNFJHSZYNM-UHFFFAOYSA-N 487.555 3.791 0 40 JHAB COc1ccccc1N1C(=S)N(Cc2ccc(Cl)c(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21 9341567 MVLYJKXYXBENHW-IAGOWNOFSA-N 457.404 3.775 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cc(OC)cc(OC)c3)scc12 9381313 FGFQDHDIGISFJP-UHFFFAOYSA-N 479.514 3.893 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(OC)cc3)scc12 9381666 LIROUAJZMDNKMP-UHFFFAOYSA-N 479.514 3.893 0 40 JHAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1C 9519855 LJFQFPLCNHRREU-UHFFFAOYSA-N 481.618 3.929 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)cc2)cc1 9637163 JDSDBSYMBZBYMB-MRDQGFSESA-N 478.549 3.777 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(-c4csc(C)n4)cc3)CC2)c(C)c1 9639912 AYUXDRLOOLGCFH-UHFFFAOYSA-N 484.647 3.951 0 40 JHAB COc1ccc(/C=C(/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1 9668594 XRJGBYSOQVZRGI-LKUDQCMESA-N 462.571 3.769 0 40 JHAB Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1Cl 9698947 XPVUEFVMTSZAFF-UHFFFAOYSA-N 494.802 3.892 0 40 JHAB NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2c1CCCC2 9714778 WPECMVFEQNOIES-UHFFFAOYSA-N 473.551 3.918 0 40 JHAB O=C(OCC(=O)N1CCCC1=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CC2 9955653 FBRDQFAJUNYPPY-SFQUDFHCSA-N 470.481 3.756 0 40 JHAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)c(=O)n(C)c1=O 9963409 QEROOJXVGCQHPJ-UHFFFAOYSA-N 493.564 3.510 0 40 JHAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9972617 SYFNQUGSQOMTLB-DHIUTWEWSA-N 491.496 3.786 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974427 QCDXLWARMFLRDZ-OAHLLOKOSA-N 467.385 3.887 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444713 ZLKPZMKTKVTPJR-OAHLLOKOSA-N 499.951 3.620 0 40 JHAB CC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1 12423530 CZCYLFRDQRYCJE-UHFFFAOYSA-N 470.469 3.997 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12486135 HRLLZPBNJRRYFJ-GJZUVCINSA-N 489.572 3.696 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1F 12532654 XYSGOOAJGLIYDN-UHFFFAOYSA-N 472.494 3.636 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1C 12786418 GCFLMAOHSVERHV-UHFFFAOYSA-N 467.975 3.889 0 40 JHAB Cc1cc(=O)n2nc(-c3ccccc3)cc2n1CC(=O)NCCOc1ccc(C(C)(C)C)cc1 12789873 ZIVZBCVUYVLABY-UHFFFAOYSA-N 458.562 3.964 0 40 JHAB COc1ccc([C@@H](CNC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)N2CCCC2)cc1 12871693 HNIXDCULZLXIMV-XMMPIXPASA-N 450.583 3.892 0 40 JHAB O=C(CCCSc1nc2ccccc2s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12913243 WILVGFZZNIDHMC-HXUWFJFHSA-N 483.615 3.679 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12916110 CEENUKIYCRCZDS-IBGZPJMESA-N 485.899 3.567 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2N)c(OC)c1 12976674 MJAVEZOVXIUOAN-UHFFFAOYSA-N 491.573 3.986 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 12995615 NQKKGAOWJGQNIY-INIZCTEOSA-N 482.787 3.969 0 40 JHAB Cc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 12997662 JCWAOKSHJCAEBC-UHFFFAOYSA-N 472.998 3.933 0 40 JHAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13097067 RFEDVLLBEYQRLW-UHFFFAOYSA-N 492.626 3.889 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1ccc(CN2CCOCC2)cc1 13296181 QAHRAWMSDYKGDE-UHFFFAOYSA-N 478.553 3.518 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500936 KTNWYLGPWSPIOX-JOCHJYFZSA-N 492.580 3.831 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1cccc(OC)c1OC 13593522 RHFDWGVGQBYFHY-LJQANCHMSA-N 467.551 3.953 0 40 JHAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C[C@H]2C(=O)n1c(=O)oc2ccccc21 13764681 MTSGMNVZCQREMW-CYACUBOYSA-N 453.105 3.902 0 40 JHAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2)S(C)(=O)=O)cc1C 13856379 OYKRRVXNHTWYOZ-UHFFFAOYSA-N 492.601 3.712 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1 14014107 DSVNFXZNGBKSLI-YADHBBJMSA-N 476.602 3.916 0 40 JHAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 14271807 PALDHYNUFPOAEQ-UHFFFAOYSA-N 467.820 3.981 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1 15822819 HNJPRNUOOHCPLJ-UHFFFAOYSA-N 463.625 3.659 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 16033647 NADAMMMMTDIMII-IMIIHFCZSA-N 457.917 3.924 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)c1n[nH]c2ccccc12 17166099 ZLLCGZFMMOWUHG-WJDWOHSUSA-N 471.336 3.792 0 40 JHAB O=C(Nc1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 17303720 HOAPGIJZIMHNHE-UHFFFAOYSA-N 452.458 3.621 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc12 20083350 OFEAIRURTXDQFN-DEOSSOPVSA-N 489.599 3.937 0 40 JHAB COc1ccc(CCNC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 20397472 AZGHVVKDJGNMNI-NRFANRHFSA-N 467.591 3.508 0 40 JHAB O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1cccc(Br)c1 20529134 HSCUVCVNXJBRNV-UHFFFAOYSA-N 456.262 3.912 0 40 JHAB COc1ccc(CNC(=O)c2ccc3c(O)nc4c(-c5ccccc5F)nnn4c3c2)cc1OC 21867876 PWEGBXJSPNJCEE-UHFFFAOYSA-N 473.464 3.736 0 40 JHAB O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)Nc1ccc2c(c1)OCCO2 21942524 XIBGEMPEQMMGKD-UHFFFAOYSA-N 483.933 3.507 0 40 JHAB COc1cccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 22431079 LEKFNJMGHFZSBN-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4cccc5cccc3c45)cc2)n1 22527110 UNVBLMGDICFDSZ-UHFFFAOYSA-N 487.541 3.646 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(C/C=C/c2ccccc2)CC1 23866714 XSQYJIXEBIUADL-JXMROGBWSA-N 488.053 3.986 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)CC2)cc1F 24638379 KXRSUGIACDMVKB-UHFFFAOYSA-N 457.546 3.817 0 40 JHAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1cccs1 26114119 SRZHYJMCVPNPIE-LJQANCHMSA-N 499.614 3.734 0 40 JHAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCc1ccccc1CN1CCOCC1 27127562 HSWYKGFUDSHUPE-UHFFFAOYSA-N 459.921 3.995 0 40 JHAB CCc1ccccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1 33087704 NFMXQOKGIJZNII-UHFFFAOYSA-N 485.631 3.857 0 40 JHAB COc1ccc(CCNC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)cc1OC 33089169 DTGMBUXJXMZVGB-CYBMUJFWSA-N 471.351 3.871 0 40 JHAB COc1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2OC)CC1 33170184 FCJSQBWMSBDOSE-UHFFFAOYSA-N 465.579 3.551 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 33370893 JZQOIOPDQDNPCC-QGZVFWFLSA-N 467.595 3.591 0 40 JHAB O=c1c2ccccc2n(Cc2nc(-c3ccc(F)c(Br)c3)no2)c(=O)n1Cc1ccco1 44166673 UDIGMYGBDRGAIF-UHFFFAOYSA-N 497.280 3.804 0 40 JHAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1ccc(Cl)cc1 51316902 PPBSGGHEOOPUMZ-UHFFFAOYSA-N 458.703 3.613 0 40 JHAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54201002 UNGDQGRNVVZYBK-HXUWFJFHSA-N 465.413 3.788 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4F)CC3)cc2)cc1 58121477 NITLDOAADHOIRQ-UHFFFAOYSA-N 462.525 3.847 0 40 JHAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccco5)c(=O)n42)c2ccccc2CC3)cc1OC 58865052 DNTJRZNGPSTWGZ-GJFKPFFXSA-N 470.550 3.929 0 40 JHAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)OC2 62001741 GEKAAJZYPKDSIX-LHHJGKSTSA-N 452.507 3.689 0 40 JHAB biogenic COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1OC 67236788 KOGRGZYRXASHHQ-UHFFFAOYSA-N 450.520 3.770 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1 72216412 NUURSEIPFLPDOC-QFIPXVFZSA-N 486.638 3.973 0 40 JHAB O=C(c1ccc2ccc(N3CCN(C(=O)c4ccccc4)CC3)n2c1)N1CCC(N2CCCC2)CC1 96156003 FSCRPNUJHIRYIM-UHFFFAOYSA-N 485.632 3.602 0 40 JHAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 101702923 AHCYPWYDRXIJKT-ZRZAMGCNSA-N 458.606 3.984 0 40 JHAB COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccc(Br)cc2)cc1 102820829 DJAGFGLUBGIFFH-GOSISDBHSA-N 469.295 3.890 0 40 JHAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 103769362 HVMBBMCYZIQFID-WBVHZDCISA-N 491.139 3.535 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218634511 FYRLKGWBFZAGTM-XQBPLPMBSA-N 450.988 3.810 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccncc2)cc1OC 222885728 BBRWOIOIGYCEBW-GOSISDBHSA-N 465.525 3.514 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c2ccccc2O1 223150536 IUKXUSKOHWCQAX-AVRDEDQJSA-N 458.580 3.803 0 40 JHAB CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)s1 223364565 PASNHOPWPWXUSR-UHFFFAOYSA-N 470.642 3.722 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1 223410028 JHDSYEJQIAFXOE-UHFFFAOYSA-N 454.514 3.872 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223891262 UYEJXOKUOBURPA-KRWDZBQOSA-N 458.530 3.698 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1cc(C)ccc1C 224009386 IESGITQXAHUPSO-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccccc2)cc1OC 224070054 JWICHVZDDGAPSJ-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224260949 OSSMCNCQLMDAPM-XMMPIXPASA-N 487.666 3.793 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 224623183 FOBWBHBSLBYJOW-IBGZPJMESA-N 494.057 3.665 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224719020 MYSCEAVPHGNWDS-LJQANCHMSA-N 494.057 3.666 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1NS(=O)(=O)c1ccccc1 224997298 ATQOJMXVUZHLOV-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1 225452086 AJHRAJVQOWORAE-AWEZNQCLSA-N 478.621 3.632 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 225474448 FWYDUPKERHOSAF-JOCHJYFZSA-N 473.595 3.505 0 40 JHAB CCc1nc2cc(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc2n1C 225895095 NZEACAUTOXZIHK-DEOSSOPVSA-N 454.530 3.860 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)cc1 257272022 NATXDLIPYGZOOU-UHFFFAOYSA-N 486.634 3.948 0 40 JHAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)c3cccc(Oc4ncccn4)c3)CC[C@H]21 257326848 WYWLAWGACXGLFR-WXFUMESZSA-N 460.509 3.885 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260737255 LROMBIPVGIDSNV-GOSISDBHSA-N 494.057 3.610 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260904836 FELZOVPQDRQWFB-OALUTQOASA-N 494.057 3.601 0 40 JHAB CC[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 299754689 HJIKODJJEORHMZ-PIVOLUNASA-N 494.713 3.780 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)cc3)CC2)cc1Cl 408595698 SRCDYUVTZMWAQM-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408643160 FQDVIDUHEGPQQQ-RZTYQLBFSA-N 466.921 3.620 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C)c4C)c3)C(=O)[C@@H]21 408658253 IKDKXYROQKIWRP-GONLTWLXSA-N 458.514 3.801 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C)c4C)c3)C(=O)[C@H]21 408658259 IKDKXYROQKIWRP-VKFKNLQPSA-N 458.514 3.801 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccc(Br)cc1 408662083 MVJBHNXEXCICMP-PBFVBANWSA-N 495.329 3.556 0 40 JHAB O=C(NCCCN1CCOCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705228 ZXRVBQWRFHRUQQ-DEOSSOPVSA-N 474.026 3.566 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3cccc(OC)c3OC)c2=O)=N1 408927049 OKWXOQZRSSGSGS-LUDQZLGDSA-N 498.626 3.657 0 40 JHAB Cc1ccccc1CSCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 409028493 NXKNFKPKJRLEHY-UHFFFAOYSA-N 460.543 3.829 0 40 JHAB Cc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)n1 409343563 HSPOKPZNKPCNAZ-OQLLNIDSSA-N 479.299 3.670 0 40 JHAB Cc1nc(-c2cccnc2)nc(O)c1CC(=O)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 588107244 CKEPGSAJSGHXSH-GOSISDBHSA-N 474.496 3.690 0 40 JHAB C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H](C(F)(F)F)SC(=N)N1 1777699062 JRPAQOLQALFUAQ-GUYCJALGSA-N 461.416 3.981 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(I)c1 682381 NXFZDXKINLKWAX-UHFFFAOYSA-N 485.328 3.801 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 1015237 JUSYSQOAOOLQLB-CNSVBDKNSA-N 498.626 3.576 0 40 JHAB O=C(Cc1cccs1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 1363956 KPFNUQRZWYZPGE-SFHVURJKSA-N 486.619 3.531 0 40 JHAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 1373378 JWSLGIUOKMMNSF-HSZRJFAPSA-N 472.593 3.821 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1376223 IULMGOUZWAUAHG-VWLOTQADSA-N 487.491 3.843 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2076014 PXDINKREOZIIAX-LJJBLSSYSA-N 494.638 3.837 0 40 JHAB COc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1NS(=O)(=O)c1ccc(F)cc1 2621546 YCIHAGWOEGBRIX-UHFFFAOYSA-N 468.462 3.994 0 40 JHAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc(F)c(F)c1 2654261 JCMKKKHRJVDKBR-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 3351739 BBNXFMXDLWJSQI-UHFFFAOYSA-N 490.585 3.524 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 3380598 OHPARNBOWUOQJD-INIZCTEOSA-N 478.530 3.531 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)ccc1Br 3381305 WMLRICCZXBAGAD-UHFFFAOYSA-N 462.268 3.549 0 40 JHAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 3422713 SGWPXDGJMHZGME-UHFFFAOYSA-N 460.552 3.613 0 40 JHAB CSc1nc2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2s1 3453772 DXYKIDGDFFCSOO-UHFFFAOYSA-N 477.633 3.610 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1 3466480 XJJPAIPJUVCYJP-UHFFFAOYSA-N 473.620 3.675 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1 3468516 FUWHEKJFPPLTLE-UHFFFAOYSA-N 464.543 3.648 0 40 JHAB COc1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c(OC)c1 3583485 PCMXCDKHBUHESZ-UHFFFAOYSA-N 466.515 3.516 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N(C)C2CCCCC2)cc1 6198628 XIHPJKWWYFWTNO-RUZDIDTESA-N 488.592 3.934 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 6878448 LYCLSXCVHMEQDO-UHFFFAOYSA-N 489.598 3.619 0 40 JHAB CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1 8635342 SFMGXSUNKPNXIJ-PWWKTKHKSA-N 473.621 3.526 0 40 JHAB biogenic,in-vitro COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCOCC1 8831493 UDEORNDAYRJMHD-UHFFFAOYSA-N 464.385 3.730 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)n1 8877848 QOQCHVKVMJNXND-PPYITQJXSA-N 471.590 3.951 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccc(Cl)cc3)n2C)n1 9264075 HOQGAAJPDHAHGL-LLVKDONJSA-N 450.977 3.534 0 40 JHAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9284941 DCFXRQHLBJKJJW-UHFFFAOYSA-N 485.581 3.898 0 40 JHAB Cc1nc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)sc1C 9289721 UXUROHFQEGUXOT-LLVKDONJSA-N 465.004 3.764 0 40 JHAB Cc1cc(C(=O)CSc2ccc(F)c(F)c2)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12 9349305 LOECSJVNNHCLRT-UHFFFAOYSA-N 468.485 3.979 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)c1 9415471 QXABWRIBLSOYFU-UHFFFAOYSA-N 481.534 3.557 0 40 JHAB COc1cc(-n2c(=O)c3ccccc3n(Cc3ccc(Cl)cc3)c2=O)cc(OC)c1OC 9616048 YJEUDHVLDLKYCO-UHFFFAOYSA-N 452.894 3.880 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1cc(OC)ccc1OC 9661713 SMXFEISBACIIJD-MDWZMJQESA-N 474.579 3.929 0 40 JHAB COc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c2ccccc2)cc1 9670485 ALSNZHYMWXXBPZ-OAQYLSRUSA-N 464.996 3.936 0 40 JHAB CCOc1cc(Br)c(CNc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC 9791659 LKGHUCYGMXWPQU-UHFFFAOYSA-N 499.427 3.880 0 40 JHAB COc1ccc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1 9831248 KNUSAQKGEREDMD-UHFFFAOYSA-N 453.502 3.672 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@@H](C)C(=O)N3CCCC3)nc2c1 10137227 YJNQIMNVLUEKGP-KRWDZBQOSA-N 465.575 3.529 0 40 JHAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 10472254 ITYNTEPHDJXDLB-SNVBAGLBSA-N 460.314 3.770 0 40 JHAB O=C(COC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)c1ccc2c(c1)OCO2 10738622 SEIQRLNVYXVVQU-UHFFFAOYSA-N 450.896 3.581 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCc2ccc(Cl)cc2)cc1 11758439 BIKRDCOOJPVTKS-UHFFFAOYSA-N 456.998 3.953 0 40 JHAB C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12137703 PTIZYSQRLGAXKG-IBGZPJMESA-N 466.559 3.781 0 40 JHAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccc(Cl)cc3)c2=O)cc1C 12415861 SIZKQRCNWZBSTK-UHFFFAOYSA-N 472.994 3.885 0 40 JHAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)NC2CC2)c1 12526183 AMGPOYGKCOBVOF-UHFFFAOYSA-N 459.749 3.804 0 40 JHAB CCCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCCC 12633728 CZAGFMYINONANJ-UHFFFAOYSA-N 462.568 3.537 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 12677191 HUOLQSWKFSXPEZ-AJQOZTQRSA-N 484.618 3.873 0 40 JHAB CCCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1-c1cccc(C)c1 12774675 OWGFEAWBVCEUOO-UHFFFAOYSA-N 479.650 3.979 0 40 JHAB O=C(CN1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1)Nc1ccc(F)cc1 12848445 SOIRGQMOQHKYAX-UHFFFAOYSA-N 466.538 3.536 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)COc1cccc2c1OC(C)(C)C2 12911586 BUUGCTAXMFLFDN-UHFFFAOYSA-N 461.356 3.947 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)c3cccc(I)c3)n2)C[C@@H](C)O1 12924123 PEPUTFZRPGEHNY-TXEJJXNPSA-N 457.337 3.609 0 40 JHAB CN(C)Cc1ccccc1CNC(=O)N1CCN(Cc2ccc(Br)s2)CC1 12979160 RUNWDKPHNMKYTH-UHFFFAOYSA-N 451.434 3.600 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)CC1 13041767 BLJRVLXDWRNXCJ-BGYRXZFFSA-N 455.624 3.624 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c(C)nn(-c3ccccc3)c2C)NC(=O)N[C@@H]1c1cccs1 13130315 FORBLLWUTAMYPE-OAQYLSRUSA-N 480.546 3.579 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NCc1ccccc1)c1ccc(F)cc1 13501594 ZGQIVCWNRQKBLR-HSZRJFAPSA-N 498.580 3.534 0 40 JHAB CCC[C@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503223 VYPQMKAOLZWNJU-HXUWFJFHSA-N 498.045 3.714 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)c1ccco1 13507404 AIVBMACMYTWKMD-QHCPKHFHSA-N 480.952 3.891 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1)c1cccc(Cl)c1 13680196 BFJQJVPUOBFVTQ-UHFFFAOYSA-N 469.950 3.905 0 40 JHAB O=C(NCCc1c[nH]c2ccc(F)cc12)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13693399 ZGOFCALIUPRVMN-UHFFFAOYSA-N 457.571 3.751 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCc3coc(-c4cccs4)n3)ccc2Cl)C[C@@H](C)O1 14083009 VNYYRNRYNSQLLR-OKILXGFUSA-N 496.010 3.784 0 40 JHAB COc1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCCCC1 14246404 DGJJMXDXZJBTKI-QFIPXVFZSA-N 483.590 3.773 0 40 JHAB CCCCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 15226452 YAWQEUBKOIZJCL-GOSISDBHSA-N 491.621 3.922 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@H]1c1ccc3c(c1)OCCCO3)CC2 15310267 IKHHLXPEBHJBIX-NRFANRHFSA-N 452.551 3.587 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 16321210 YKGHZKSJWMTYRC-UHFFFAOYSA-N 451.548 3.517 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O 16958036 XEUIOUDXLXHMEY-UHFFFAOYSA-N 459.889 3.866 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1Cl 22044897 DKODCKNPMGCORK-GFCCVEGCSA-N 459.351 3.736 0 40 JHAB Cc1c(C(=O)NCC2(N3CCOCC3)CCCCC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 23736825 ITELPRAGPIMBRT-UHFFFAOYSA-N 480.634 3.649 0 40 JHAB Cn1c(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc2c1=O 23934980 BKMCWTHLJZYFCA-UHFFFAOYSA-N 466.585 3.800 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cc(OC)ccc3OC)nnc2-n2cccc2)cc1 28534711 ZWNIVBNOWFPGGF-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB C[C@H]1CCCN(C(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)C1 29447506 CQNARHXSBHHYAI-IBGZPJMESA-N 469.607 3.598 0 40 JHAB CCOc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(OC)cc4)sc3n2)cc1 32996120 XUHOHSXWDLLNEH-UHFFFAOYSA-N 451.508 3.547 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccccc2)c1 33376048 QESRDZGUGXPXTD-UHFFFAOYSA-N 468.575 3.553 0 40 JHAB COc1ccc(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C2=O)cc1 33746237 NUYBOXJYDJEBGK-LDADJPATSA-N 462.474 3.692 0 40 JHAB COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(OC(F)(F)F)cc3)n2)cn1 35425634 GPUAUHXNNBABPW-KRWDZBQOSA-N 477.443 3.952 0 40 JHAB biogenic,in-vitro O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 39983208 OOSUSHILIUVUII-XMMPIXPASA-N 481.556 3.520 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(OCC)c2)c2ccccc2)cc1 44843159 WJBCFPWHJOULRD-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB COc1cc2c(cc1CNC(=O)Cn1cc(C(=O)C(F)(F)F)c3ccccc31)OCCCO2 64987024 RMPYRJUQLVGDNR-UHFFFAOYSA-N 462.424 3.873 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 67205234 UIEDGMXBPIWLKJ-XMMPIXPASA-N 483.012 3.896 0 40 JHAB CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C 67323267 FLQXODBWUVUTQQ-UHFFFAOYSA-N 476.306 3.778 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2Cl)c1C 71327055 XOTVXCLFEPRMCC-UHFFFAOYSA-N 455.902 3.616 0 40 JHAB CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)nc2)[C@@H](C(=O)OCc2ccc(Cl)nc2)C1 72203333 YKKILICFFHHMFL-QGZVFWFLSA-N 481.380 3.948 0 40 JHAB CC[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)C(C)C 100741806 QYIURQHUQVHWLF-KWGGIGEMSA-N 482.687 3.900 0 40 JHAB COCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(S(C)(=O)=O)ccc21 100872818 LBWVRRZJJGXRQR-WTJRMIHXSA-N 450.969 3.547 0 40 JHAB CCCOC(=O)c1ccc(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)cc1 100984258 WWACTHJAZSHDFP-ZAUVCPJUSA-N 498.579 3.856 0 40 JHAB O=c1/c(=C\c2cc(Br)c(Sc3ncccn3)o2)sc2nc3ccccc3n12 101056311 FSGWTDABHOSEPR-NTEUORMPSA-N 457.334 3.754 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1ccc(Br)cc1 101061588 ZWVGSWSQWIJEKM-VUEDXXQZSA-N 480.314 3.800 0 40 JHAB Cc1cccc(N2C(=O)/C(=C/Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3C2=O)n1 102876864 UVLHSROACXWBRU-CJLVFECKSA-N 465.513 3.828 0 40 JHAB COc1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)c(OC)c1 113628420 XDWAMRLAAVQHLE-OALUTQOASA-N 452.532 3.890 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccccc2)cc1OC 113936077 HQWLMFXGDQHVFQ-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCCC1 222685975 BAHJNMHQSSWXCM-GOSISDBHSA-N 458.580 3.822 0 40 JHAB C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222880559 FBBBVBZWMDJROX-KRWDZBQOSA-N 455.917 3.987 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1OCC 223189121 KQJNOPLAVDQMHD-KRWDZBQOSA-N 478.611 3.553 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223349414 KBGGNKTZJLYOSN-ZVDOUQERSA-N 488.028 3.703 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225002146 UPTFSJBRCUXAHX-NHCUHLMSSA-N 487.666 3.908 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1 225034288 XWCXZBLJIYUHMH-UHFFFAOYSA-N 467.572 3.986 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 225093239 IHCCIFXOWNHWEG-LBPRGKRZSA-N 453.973 3.530 0 40 JHAB CCOC[C@]1(C(N)=S)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 252516083 PZVZUQFLDOZBMM-SCTDSRPQSA-N 454.411 3.698 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2nc1O)N(Cc1ccco1)C[C@H]1CCCO1 253499027 KUSFGJVCNVLKRQ-QPPBQGQZSA-N 492.580 3.554 0 40 JHAB O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1)c1cncc(O)c1 257230694 GDLSNLCWWMZGDJ-HXUWFJFHSA-N 454.914 3.503 0 40 JHAB COc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O1 257292252 QKRBNJSXJDNXHJ-IMSXRSKXSA-N 461.942 3.826 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCc3cccc(OC(C)C)c3)C2)cc1 260905753 SARGPFILXAFNSP-QFIPXVFZSA-N 458.624 3.932 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 408656006 FBHRLVXPLNPWNF-PWIZWCRZSA-N 464.518 3.806 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408662068 MMPRICNWYLRRGW-CVURWPNZSA-N 478.932 3.834 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccccc1Cl 409026200 ISTSGJXPJGXIPJ-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC 409052837 INQXRJZAXYHXHB-XQJDIBTISA-O 482.919 3.512 0 40 JHAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409064049 BIBCQMCIKPQDHE-UHFFFAOYSA-N 489.329 3.889 0 40 JHAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(OCC)c(O)cc2Br)C1=O 409214808 ZBBYMLBHGIZKOJ-NVNXTCNLSA-N 458.330 3.933 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cccc(Cl)c1Cl 409388546 DLOVORSEEXMKIH-UHFFFAOYSA-N 491.404 3.911 0 40 JHAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)cc1 585271376 HQLKOLPGYIVSOU-HHHXNRCGSA-N 454.611 3.502 0 40 JHAB COc1ccc(NC(=O)CN2CCC3(CC=CCCOc4ccccc4C(=O)NC3)CC2)cc1 2037818695 MWOAUWZUYGYDDO-UHFFFAOYSA-N 463.578 3.875 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc1 2149425 BJQLBWAXIBWNSS-WIOPSUGQSA-N 459.546 3.686 0 40 JHAB biogenic Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(O)n2)c1 2694202 WDINPYDNPLJHEB-UHFFFAOYSA-N 457.577 3.979 0 40 JHAB CCn1c(SCc2nc3c4cnn(C)c4ncn3n2)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 2802596 HWHCJKOVSOOKMP-HUUCEWRRSA-N 465.974 3.839 0 40 JHAB COC(=O)c1sc2ncn3nc([C@H](C)Cn4nc(C)c(Br)c4C)nc3c2c1C 2804109 JMSSNNZASJZGHI-MRVPVSSYSA-N 463.361 3.814 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C 3300458 NYBXYMGDFWQVNQ-UHFFFAOYSA-N 471.560 3.850 0 40 JHAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5706606 DXLVRAIEXIGTOD-VXKWHMMOSA-N 451.523 3.765 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c(F)c1 8632723 GBXJZPXGDUJAEB-UHFFFAOYSA-N 497.530 3.543 0 40 JHAB COC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H]3CC(=O)N(Cc4ccc(C)cc4)C3)s2)cc1 8690614 WGBDJFUJUOWBNT-LJQANCHMSA-N 496.614 3.913 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cccc(OC)c21 8796168 UGOFBHMRUXQQQJ-FCQUAONHSA-N 459.593 3.647 0 40 JHAB CSc1ncc(Br)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1 8915218 CUIDVEVUNARPKS-SNVBAGLBSA-N 497.440 3.672 0 40 JHAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1ccc(-c2ccccc2)cc1 8944181 GXLWTYSHBCVIMI-UHFFFAOYSA-N 476.606 3.632 0 40 JHAB CCN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 9126917 KAEIVWMBOLYYFC-UHFFFAOYSA-N 465.501 3.591 0 40 JHAB O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9172167 WJQGKKCLJTVOLN-UHFFFAOYSA-N 484.599 3.723 0 40 JHAB CCn1c(SCc2nc(-c3ccc4c(c3)OCCO4)no2)nnc1-c1ccc2c(c1)OCCO2 9193267 NBEOHKLINIKFAM-UHFFFAOYSA-N 479.518 3.850 0 40 JHAB COc1cccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Br)c2)c1 9237825 PDZDYEQJOBVUEU-QZTJIDSGSA-N 490.383 3.764 0 40 JHAB COc1ccccc1N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]3C1=O 9340325 XBSGBSZYMURQLQ-JYLXEMOASA-N 460.408 3.519 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccc(C)cc2)cc1 9380885 ZYBWVFGDVPYZJR-DEOSSOPVSA-N 499.614 3.915 0 40 JHAB Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nc4ccc(C)cc4s3)[nH]c2=O)cc1 9518136 KHPARRUAOPTTMX-UHFFFAOYSA-N 480.575 3.562 0 40 JHAB O=c1[nH]c(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)nc2ccsc12 9537261 VJBTVEJYBPZQBS-UHFFFAOYSA-N 489.604 3.502 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2Br)c1 9562264 MBDDULBBVZIGRK-UHFFFAOYSA-N 496.427 3.569 0 40 JHAB CC(C)CCn1c(SCC(=O)OCc2nc3ccsc3c(=O)[nH]2)nc2ccccc2c1=O 9590617 GXXSDXIHUYYWHX-UHFFFAOYSA-N 470.576 3.576 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCOCC1 9631763 VWTDFEMAFVRTGH-UHFFFAOYSA-N 481.574 3.893 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 9644313 KCABSHIAJMXQHE-UHFFFAOYSA-N 456.948 3.649 0 40 JHAB Cc1ccc(NCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N(C)C 9666137 DAVMHMPRSDYSMG-UHFFFAOYSA-N 453.564 3.875 0 40 JHAB CC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1 9670138 HNDZBHPDYCPNSB-HNNXBMFYSA-N 451.976 3.506 0 40 JHAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9670687 IAZLIJVJKDORKM-GFCCVEGCSA-N 471.863 3.663 0 40 JHAB O=C(COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1)c1ccccc1 9671623 KREDEEKCFWFOGF-UHFFFAOYSA-N 451.338 3.962 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2F)c(C)c1 9746056 BUXRADBUEUWIEV-IBGZPJMESA-N 493.576 3.578 0 40 JHAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCCC2 9747855 FQUULGCIGVFEOI-UHFFFAOYSA-N 468.545 3.823 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc(N2CCCC2=O)c1 9819584 CWKKEHIYYOQHMA-UHFFFAOYSA-N 463.559 3.643 0 40 JHAB COc1cccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)n2)c1 9861610 UVNIUXRZCNZTSD-QGZVFWFLSA-N 450.549 3.850 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](NC(=O)c1ccc(F)cc1)C(C)C 9934525 MHUITTSEGQPRHK-FQEVSTJZSA-N 499.568 3.993 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21 10998235 PYOYHFUUWASTSK-SFHVURJKSA-N 491.491 3.726 0 40 JHAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 11242560 ZMKUAXBVSIKWLY-KNEUKCCGSA-N 459.608 3.805 0 40 JHAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)ccn3n2)cc1OC 12414494 KRFDENPSAAMHBB-UHFFFAOYSA-N 472.423 3.838 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487060 XMOUXZDGPQZYJR-RUZDIDTESA-N 471.513 3.689 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12560724 ZIQGXLJNUFUEBY-UHFFFAOYSA-N 457.939 3.852 0 40 JHAB C[C@@H](c1cccs1)N(C)Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21 12561915 NHDOEULIBOSTOJ-AWEZNQCLSA-N 453.611 3.697 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 12590674 RSWFCOAGFMTIIA-UHFFFAOYSA-N 458.580 3.622 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)CC1 12593683 CLFWPWKJZHNCHS-UHFFFAOYSA-N 484.618 3.908 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 12598788 BAXJNTYNJWEUHB-UHFFFAOYSA-N 462.516 3.867 0 40 JHAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12748013 HFCFXUIDPZIJQF-HXUWFJFHSA-N 478.424 3.923 0 40 JHAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 12786952 UOHBSDHZNJHJBR-XMMPIXPASA-N 453.445 3.554 0 40 JHAB CC(C)CCN(CCC(C)C)C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 12820921 SYAHOHNDMWKGNQ-UHFFFAOYSA-N 473.643 3.705 0 40 JHAB COc1ccccc1N(C(=O)[C@@H]1CSC(=O)C1)[C@H](C(=O)NC1CCCCC1)c1ccncc1 13086245 XYXCSCWCBXAEAG-MBSDFSHPSA-N 467.591 3.893 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 13164663 IRRRTNMWMQAUJL-OAQYLSRUSA-N 487.585 3.779 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2 13646491 OXAZWMAFFMYVNH-QGZVFWFLSA-N 460.596 3.789 0 40 JHAB CC(C)Sc1nc2c3c(sc2c2nnc(SCC(=O)N4CCOCC4)n12)CCCC3 13728349 HVYRKXBMRBGDSV-UHFFFAOYSA-N 463.654 3.669 0 40 JHAB CN(C)[C@H](CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1cccc(F)c1 14164950 GDEQARKFOACMBF-LJQANCHMSA-N 455.603 3.866 0 40 JHAB O=C(NCCc1cccc2cccnc12)c1cc(S(=O)(=O)NCCc2cccc3cccnc23)c[nH]1 14165740 MYQDRDBYQBXVDS-UHFFFAOYSA-N 499.596 3.605 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(C(=O)N2CCCCC2)CC1 14729546 RDFMAVHWBKEIIG-UHFFFAOYSA-N 457.578 3.962 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2ccccc2Cl)n1C)N1C(=O)COc2ccccc21 15019073 RKEIJWHMAULRGF-ZDUSSCGKSA-N 457.943 3.686 0 40 JHAB Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)c(C)cc1Cl 15881355 BQKRSIPKNUPEEF-UHFFFAOYSA-N 451.957 3.618 0 40 JHAB CC(C)Cn1c2c(c(O)c(C(=O)Nn3c(Cc4ccccc4)nc4ccccc4c3=O)c1=O)CCCC2 15987733 LOTXDUWATXMTKQ-UHFFFAOYSA-N 498.583 3.773 0 40 JHAB aggregator COc1cc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)cc(OC)c1 16789564 AYJADRKQGLCEOH-UHFFFAOYSA-N 462.535 3.781 0 40 JHAB COc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)Nc4ccc5c(c4)OCCO5)c3=O)n2)cc1 16840396 BBFNIJFVEJWNKV-UHFFFAOYSA-N 488.500 3.601 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(N3CCCC3=O)cc2)cc1 16962835 NGDHVXJWTMVSAO-UHFFFAOYSA-N 493.585 3.652 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccccc1 19937921 RFFCBQPSWQJHTF-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCOCC1 20110590 FJUFXRJUZXCYLO-RUZDIDTESA-N 480.586 3.544 0 40 JHAB CCOc1ccc(-c2nc(COC(=O)c3cccc(NS(C)(=O)=O)c3)cs2)cc1OC 22153204 GNFCNQONNFMRRP-UHFFFAOYSA-N 462.549 3.946 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Br)cc2)c1 22229797 NYNISQTZOCOJMK-QGZVFWFLSA-N 453.358 3.558 0 40 JHAB Cc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 23157804 TUVSBOHFBQPMMA-KRWDZBQOSA-N 457.943 3.599 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(C)CCOc1ccc(F)cc1 24387071 WRWIHIRIUQCBHW-UHFFFAOYSA-N 484.549 3.737 0 40 JHAB NC(=O)[C@H]1C[C@H](O)CN1c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCCC3 24773317 HGKNPCZCDHJFKC-XJKSGUPXSA-N 475.039 3.941 0 40 JHAB CN(C)c1ccc([C@H](CNC(=O)CN(C)S(=O)(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1 25048833 ZEPWDRDEFGWHGY-DEOSSOPVSA-N 490.629 3.803 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(=O)c4ccc(Br)cc4o3)sc2c1 27793930 MTANZGBGZNXTNC-UHFFFAOYSA-N 479.333 3.821 0 40 JHAB COc1ccc(N2C[C@H](C(=O)NCc3ccc(OCc4ccccc4)c(OC)c3)CC2=O)cc1 29014489 ZEQWLDPBMHFMIW-OAQYLSRUSA-N 460.530 3.952 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 30751931 JHBVHCARBVUNTB-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)ccc1Cl 31056247 PEGPNFWTNJOQNC-UHFFFAOYSA-N 457.335 3.817 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640120 JEAORLVGCYLSCM-QUCCMNQESA-N 457.621 3.634 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc3c(C)nn(C)c3s2)c1 32873605 HYQWJNGHKWVHMH-UHFFFAOYSA-N 475.640 3.826 0 40 JHAB CC1(C)CC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC(C)(C)N1 32899464 VNFCIXUXCIUQJB-UHFFFAOYSA-N 497.621 3.923 0 40 JHAB Cc1csc(CC(=O)N2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)n1 36386231 OUJSTKNENCELNW-UHFFFAOYSA-N 450.564 3.569 0 40 JHAB CSCC[C@@H](NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1nc2ccccc2[nH]1 36725685 AGWFLCKUOUKWJM-GOSISDBHSA-N 466.588 3.835 0 40 JHAB COc1ccc(Br)cc1C(=O)CCC(=O)OCC(=O)Nc1nc(C)c(C)s1 40032297 IUXOKLCSAXRLGN-UHFFFAOYSA-N 455.330 3.676 0 40 JHAB Cc1ccc(NC(=O)CN2CCC[C@H](c3cc4ccccc4[nH]3)C2)cc1S(=O)(=O)N(C)C 40135395 RXZAXHCDYAUQDV-IBGZPJMESA-N 454.596 3.545 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)C1 40148944 CINSHLBIJUCDEQ-ZNPZQKDPSA-N 473.658 3.957 0 40 JHAB COc1cccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(OC)c4)nc23)c1 40485212 PBNVXYOPSYHJJD-UHFFFAOYSA-N 454.486 3.972 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 44949125 PCIOFNPVDSNATJ-SFHVURJKSA-N 454.548 3.777 0 40 JHAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccc(Cl)cc3)c2c1=O 48989197 HVKOPGOTRGAKBU-UHFFFAOYSA-N 464.953 3.871 0 40 JHAB O=C(OCc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)c1ccc(N2CCCC2=O)cc1 57978260 GRRUHORHRVESAI-UHFFFAOYSA-N 456.911 3.928 0 40 JHAB COc1ccc(OC)c(NC(=O)c2cnc3scc(-c4cc(OC)ccc4OC)n3c2=O)c1 64788071 IIRYDVADNMUOFA-UHFFFAOYSA-N 467.503 3.710 0 40 JHAB CCCNS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)cc1 95541046 JBECBMOYQBMCPG-UHFFFAOYSA-N 454.430 3.809 0 40 JHAB O=C(NCCc1cccs1)c1ccc2ccc(N3CCN(C(=O)c4ccccc4)CC3)n2c1 96155988 ZAGQPSDPIJCAPM-UHFFFAOYSA-N 458.587 3.936 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(C)cc2)cc1OC 113934008 RKVALXZWUOWWMG-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 223324301 QAQIFVLOJOBSQI-MTNREXPMSA-N 493.541 3.890 0 40 JHAB COc1cccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)c1 223669601 JINGGSDOFSLSNQ-UHFFFAOYSA-N 486.594 3.567 0 40 JHAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 223827913 GBAUMWYBMFIVPT-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1 223888681 GGKBVWOAPCYTFP-INIZCTEOSA-N 463.372 3.780 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224063698 RHHIKCKPEBEGMZ-XMMPIXPASA-N 456.583 3.849 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224770771 AAKXUUIEMPQDAA-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCCC1 224824605 XETPUPKYHFGKOM-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224842235 TYQKEQXTDVPQBR-IBGZPJMESA-N 494.057 3.684 0 40 JHAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(Br)cc2F)S(C)(=O)=O)c1 224893505 PGXFQNVUZOYAHN-UHFFFAOYSA-N 487.391 3.638 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(N2CCCC2=O)cc1 225239038 ZAWIVLQBHPSFRV-UHFFFAOYSA-N 485.606 3.568 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225263180 PVCPOMMEVULREE-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB Cc1ccccc1[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 225560947 SJYLCGJOSLDNHA-XMMPIXPASA-N 450.560 3.535 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc2c1CCCC2 225607933 PJXTZAZUIJISOF-UHFFFAOYSA-N 458.580 3.766 0 40 JHAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 231643541 CYEDKSCPCAGLAV-PIXQIBFHSA-N 478.545 3.882 0 40 JHAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 257280782 OMKYVJJPLLBDPK-HXUWFJFHSA-N 457.379 3.719 0 40 JHAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCNC3=O)cc2)CC1 257300971 RWKKGECDOYOICF-SANMLTNESA-N 471.573 3.680 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1Cl 260800838 YTWFNOWFISTQSZ-CYBMUJFWSA-N 450.973 3.960 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 408546857 WOCJUCSNOGOXIG-UHFFFAOYSA-N 469.538 3.798 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408601604 ATBKMRWGMKCWAJ-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)n(NC(=O)C(=O)NC3CC3)c12 408613071 ZFWQHEWPGZIRGK-UHFFFAOYSA-N 461.305 3.558 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1Cl 408618371 KAUTUTZQVDXKRH-UHFFFAOYSA-N 489.947 3.782 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408646652 VWYJUZZNGMUIHE-HTILJSPASA-N 484.552 3.882 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408656971 IBQMIPNODCHABH-CVURWPNZSA-N 478.932 3.834 0 40 JHAB O=C(O[C@H]1C(=O)N(c2cccc(Br)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409289888 IUFGLCCPIRZIOG-WOJBJXKFSA-N 494.297 3.774 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)c1OC 409356539 HJRSMQFCFSOFIO-RIYZIHGNSA-N 452.410 3.796 0 40 JHAB CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CCOC)C3=O)cc2OC)cc1 409357599 JLVBSCLKQSWBLG-STZFKDTASA-N 470.547 3.958 0 40 JHAB CCCn1nccc1C(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 643557318 RPVCGAUXEWMIPV-UHFFFAOYSA-N 452.599 3.827 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cccc(OC)c1)CC2 643581687 RBZZQLCHDAIFCK-URXFXBBRSA-N 473.658 3.515 0 40 JHAB O=C(c1cccnc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12 937443 RGSUUTCRSSIAGG-UHFFFAOYSA-N 463.496 3.833 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1cccc(OC)c1OCC 1015235 JUSYSQOAOOLQLB-FNGUVFISSA-N 498.626 3.576 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc12 1224573 LHEWJGAGOIVUCH-FQEVSTJZSA-N 479.602 3.929 0 40 JHAB O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1ccccc1F 3239693 PBORUPPPYAIVQF-FQEVSTJZSA-N 488.562 3.747 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O)Nc1ccc(Cl)cc1C(F)(F)F 3289562 UZMWAOIEMCPWJI-HXUWFJFHSA-N 451.832 3.777 0 40 JHAB COc1cc2cc(CN(Cc3ccccc3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 6239441 RUZHIUBSYDGUMD-FQEVSTJZSA-N 467.591 3.601 0 40 JHAB COc1ccc(CCNC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1OC 6409622 UIULNEPCSFPGBJ-JOCHJYFZSA-N 495.645 3.952 0 40 JHAB Cc1cc(C)c2nc(NC(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cn3)sc2c1 8720501 AYRLICCKNUUTSE-UHFFFAOYSA-N 462.622 3.823 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1NS(=O)(=O)c1ccc(F)cc1 8928475 MZPMZQZTOKUNAX-YWZLYKJASA-N 462.543 3.787 0 40 JHAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)n2)c1 9206071 JKJIBEBJQRQYNX-UHFFFAOYSA-N 474.542 3.866 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2 9283660 ZYVYEIDMJSYNRY-UHFFFAOYSA-N 477.502 3.739 0 40 JHAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1 9288471 GUMOCZXFIFTEBK-UHFFFAOYSA-N 485.518 3.693 0 40 JHAB O=C(CSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1)NCc1ccc2c(c1)OCO2 9324302 MEZGYVWHLWFVRS-UHFFFAOYSA-N 477.955 3.973 0 40 JHAB COc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc(OC)c1 9405216 RTEXKXJIJPKFNB-UHFFFAOYSA-N 497.964 3.636 0 40 JHAB CCOC(=O)C1=C(C)N(C)[C@@]2(SC(C(C)=O)=NN2c2ccc(Br)cc2)S1 9430962 QYTSRKMCEXXKCQ-KRWDZBQOSA-N 456.387 3.989 0 40 JHAB COc1ccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccc(F)cc2F)cc1 9439625 VCEDGOBBKMNIDM-UHFFFAOYSA-N 452.523 3.865 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)N2CCCCC2)cc1 9465395 BLWPWUAOASRSCA-RPBOFIJWSA-N 485.650 3.500 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(C(=O)O)cc1 9554001 JGKMIRRNVPSCEL-XKZIYDEJSA-N 458.495 3.743 0 40 JHAB Cc1ccn([C@H](C(=O)c2ccc(Cl)cc2Cl)C(=O)N(CCO)Cc2ccccc2)c(=O)c1 9601242 LRWMMHVXSZIQIC-JOCHJYFZSA-N 473.356 3.909 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1)N1CCCC1 9638959 QWTRGLQYVSFCGM-LJQANCHMSA-N 477.633 3.607 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9797696 XYTHIFQPUOQFDB-OZXSUGGESA-N 459.933 3.939 0 40 JHAB O=C(c1ccncc1)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1 9892261 WUCIVFYERUDVLF-HSZRJFAPSA-N 492.938 3.559 0 40 JHAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H](C)NC(=O)c3ccc(Br)cc3)CC2)cc1 9983892 MANMEPWMDQNHDY-OAHLLOKOSA-N 473.367 3.698 0 40 JHAB COCCCN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 11055271 OJAYPFWIPRJSMO-UHFFFAOYSA-N 467.321 3.938 0 40 JHAB O=C(OCc1cn2cc(Cl)ccc2n1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 11412069 OYZIPIXKGSCHRG-UHFFFAOYSA-N 499.932 3.917 0 40 JHAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)ncnc32)cc1 11665788 CKFRWFUNSYRNFF-UHFFFAOYSA-N 455.566 3.779 0 40 JHAB CCn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c(C)ccc(OC)c21 12354637 YLMWUTMAJOPQJY-QURGRASLSA-N 479.649 3.629 0 40 JHAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(C(F)(F)F)ccc1Cl 12605796 AHWBDSVHEBWHBG-UHFFFAOYSA-N 468.906 3.944 0 40 JHAB C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCCC1 12710325 KHBXCOIFLVPZAK-FFZYEISDSA-N 493.645 3.512 0 40 JHAB COc1cc(CC(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc(OC)c1OC 12770420 MWNIBNIXMWYWRT-IRXDYDNUSA-N 476.595 3.845 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1 12894011 XSHXFWKRQZKPRK-UHFFFAOYSA-N 464.653 3.669 0 40 JHAB O=C(NCc1ccc(C(F)(F)F)cc1)NCc1ccccc1S(=O)(=O)N1CCCCC1 12925516 DAXYTYHJNRHXGW-UHFFFAOYSA-N 455.502 3.879 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)CCCNC3=NS(=O)(=O)c4ccccc43)CC2)cc1 12949767 ZFCHNMPDNPZREH-UHFFFAOYSA-N 453.608 3.685 0 40 JHAB CC(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=S)s1 12994614 LEHJIHHEYDOMLN-UHFFFAOYSA-N 462.663 3.525 0 40 JHAB CS(=O)(=O)NC1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 13018336 WFNTWVNGEGCTMU-UHFFFAOYSA-N 465.604 3.938 0 40 JHAB COc1ccc(Cn2nnnc2SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1 13128404 FOZNBRYBPMKKIF-AWEZNQCLSA-N 454.581 3.651 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501867 QOLRQWAZPYLZEB-QHCPKHFHSA-N 498.580 3.534 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 13646767 FZTZEXNNQKUYTK-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB COC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)C)cc2)c2cc(Br)ccc21 13899132 QXLRGNLZBORFAL-QFIPXVFZSA-N 460.324 3.553 0 40 JHAB CC(C)c1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 13940432 RQJGOWUUSVRIDF-UHFFFAOYSA-N 472.348 3.819 0 40 JHAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 14161243 ZUCYTIASVHCSLQ-SFHVURJKSA-N 478.549 3.662 0 40 JHAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 14691494 JUWKTNKZEJBIPN-UHFFFAOYSA-N 496.589 3.887 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 14890873 FSKOZAYLKVBREL-UHFFFAOYSA-N 462.440 3.701 0 40 JHAB CCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)cc5OC)no4)ccn3n2)cc1 16842350 DMJVYBYSMTVAJX-UHFFFAOYSA-N 457.490 3.841 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1N1CCOCC1 17840258 XMZRMMXOFAYNLM-GOSISDBHSA-N 466.611 3.598 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccc(F)cc3)o2)NC(=O)N[C@@H]1c1ccco1 18278635 IGNKGVDZEHUHAM-OAQYLSRUSA-N 484.436 3.619 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 19283812 AGBRODCQICEOOP-UHFFFAOYSA-N 488.013 3.817 0 40 JHAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C 19824402 SEAVJERNYIFYMZ-UHFFFAOYSA-N 496.652 3.883 0 40 JHAB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)n3c2nc2ccccc23)cc1 19962228 FZNWFJGFHRGKCZ-QFIPXVFZSA-N 484.512 3.933 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(C)cc1 20236221 CEEDRUREMPLTMF-UHFFFAOYSA-N 459.955 3.564 0 40 JHAB O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1 20263977 CMVVEIJHKVBRML-UHFFFAOYSA-N 452.558 3.798 0 40 JHAB COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)o1 20992841 PHUQEXKNJCAKHX-UHFFFAOYSA-N 476.334 3.517 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)COc3ccccc3C(=O)Nc3ccccc3)ccc21 21168305 RIGAWYLQNJJCRR-UHFFFAOYSA-N 464.543 3.913 0 40 JHAB COC(=O)CCCCCCNS(=O)(=O)c1cc(Br)ccc1Br 24475952 OQMYMXQWLTWIQT-UHFFFAOYSA-N 457.184 3.613 0 40 JHAB COC(=O)COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c1 24948852 JSIGHEDDVLSOSN-KRWDZBQOSA-N 480.542 3.631 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2cccc(Cl)c2)cc1 25216025 NZYLIGXFYRKAPF-UHFFFAOYSA-N 471.966 3.577 0 40 JHAB CC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 25306885 DGUQJPHTKUJUPK-HSZRJFAPSA-N 451.592 3.570 0 40 JHAB COc1ccc(-c2cc(NC(=O)[C@@H]3CCCCN3S(C)(=O)=O)ccc2OC(F)F)cc1 26390142 GTTHJWNODVOCQS-SFHVURJKSA-N 454.495 3.716 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)CCc2ccccc2)c(Cl)c1 28208279 GUYLYNYMYJOECS-KRWDZBQOSA-N 453.004 3.887 0 40 JHAB COc1cc(C(=O)N2CCC[C@H]2C(=O)Nc2nccs2)cc(OC)c1OCc1ccccc1 32809130 OPUJVYAMSVTJQY-SFHVURJKSA-N 467.547 3.983 0 40 JHAB CCn1c(COC(=O)c2cccc3c2O[C@@H](C)[C@H]3C)nc2cc(S(=O)(=O)N(C)C)ccc21 32829448 DZHRVJHDKVJQRL-CABCVRRESA-N 457.552 3.548 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCCc1cc3cc(Br)ccc3o1)C2=O 32925546 BXAVAMIRJRRMCN-ZSEKCTLFSA-N 463.328 3.782 0 40 JHAB COc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2N)c1 33171935 ZIDOEADUMZZMML-UHFFFAOYSA-N 464.469 3.613 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 33936992 NEUXMWIDNOCFFC-ISKFKSNPSA-N 480.613 3.988 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 35268749 XKHJXZGBMQWGMT-KRWDZBQOSA-N 462.984 3.959 0 40 JHAB CCOc1ccc(CNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1OCC 35528271 UNAIDQLYVZJOPN-UHFFFAOYSA-N 497.621 3.808 0 40 JHAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Br 36007457 VXRCLORIPTYVJG-KOZAUXTDSA-N 450.720 3.809 0 40 JHAB CCN(CC(=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2)[C@H]1CCS(=O)(=O)C1 40012076 RFHGPVXECGDQGR-RZTYHALVSA-N 462.631 3.632 0 40 JHAB O=C1C[C@H](C(F)(F)F)N(C(=O)COC(=O)c2cccc(OC[C@@H]3CCCO3)c2)c2ccccc2N1 40047360 BYMAEVLNSQNPNV-FXAWDEMLSA-N 492.450 3.708 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)cc1Cl 40478453 QIYBOJSVMQHXCI-UHFFFAOYSA-N 463.921 3.821 0 40 JHAB COc1cc(C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC 56945725 VJLBLFIKWJKCKE-OAQYLSRUSA-N 483.540 3.738 0 40 JHAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 57316517 CUQGRTQEYRFEKB-UHFFFAOYSA-N 468.623 3.582 0 40 JHAB COCCOC(=O)Nc1cccc(NC(=O)Cn2c(-c3ccc(F)cc3)c(C)sc2=O)c1 58421780 VFBQXVUKWPOLDN-UHFFFAOYSA-N 459.499 3.858 0 40 JHAB Cc1cccc(N2CCN(CCCCNC(=O)[C@H](c3ccccc3)N3CCCCC3=O)CC2)c1 84210755 ITNHDHLMIDXOIL-MHZLTWQESA-N 462.638 3.767 0 40 JHAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95948569 RGQLUWFBUNOYSB-MRXNPFEDSA-N 454.570 3.560 0 40 JHAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 100766869 ZMGPMCNHOUGQGK-MAEOIBBWSA-N 465.502 3.855 0 40 JHAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 101174950 RVEAPPBFAIJQKQ-FPZVQRFMSA-N 476.579 3.820 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 101351974 UJPDBNVSNRGNTJ-CXLKWVGHSA-N 479.964 3.705 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1cccc(Cl)c1 223187695 BHAMYICCJTWVKU-UHFFFAOYSA-N 469.013 3.889 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223809631 XTKSVQRHLBXVTG-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br 224081088 KXKSGVWKKXNAOT-QGZVFWFLSA-N 461.400 3.986 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 224173530 XSTKFGNBXIRKNU-UHFFFAOYSA-N 464.893 3.628 0 40 JHAB COc1ccc(/C=C(/C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2)cc1 224199490 NTRVFNBBCLNZDE-NCELDCMTSA-N 480.586 3.681 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCSCc1ccccc1Cl 224199538 YTDSXTASVDOING-UHFFFAOYSA-N 471.044 3.581 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3Br)s2)c1 224265086 JPCWGHFRHUOCBY-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224273525 TUEAOLVOYHCPDM-RUZDIDTESA-N 499.677 3.790 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)NC[C@@H](C)c1ccccc1)CN2S(=O)(=O)c1ccccc1 224495831 AASPHHFVZPBWJN-NTKDMRAZSA-N 450.560 3.871 0 40 JHAB COCc1cccc(NC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)c1 224675084 PGAKMRRIRQNBRF-UHFFFAOYSA-N 455.374 3.780 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)c(OC)c1 224713741 WLIXVNDRIKWOCH-UHFFFAOYSA-N 460.596 3.980 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 260838949 FSGCIAZFXYTXGR-GOSISDBHSA-N 465.015 3.668 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)sc2c1CCC2 408622090 AQMTXJDYTGEZLX-UHFFFAOYSA-N 472.588 3.971 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1=O 408638627 CUSPZFCBHYODGC-XPGWFJOJSA-N 496.947 3.987 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3C)C(=O)[C@H]2C1 408639309 FOTKHILWBQNMOC-PMVMPFDFSA-N 472.541 3.795 0 40 JHAB CC(=O)NCCCOc1ccc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1 585280279 LSTBDBZKRFMGIY-VWLOTQADSA-N 461.002 3.959 0 40 JHAB CN1CCN(CC(=O)Nc2cccc(Cl)c2)CCOc2ccccc2Oc2ncccc2C1=O 643575197 GVRAVDUZSODSCN-UHFFFAOYSA-N 480.952 3.932 0 40 JHAB Cc1cc(OC[C@]2(O)CCCN(C(=O)CCN(C)Cc3cccnc3)CC2)cc(C)c1Cl 2037912667 UDRDYOHPYNKYPO-VWLOTQADSA-N 460.018 3.996 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1cccc(Br)c1 786725 RRFFLSIJZOOQKW-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(NS(=O)(=O)c2ccc(C)cc2)c1 1041688 OZKOCMDFAIZGGZ-UHFFFAOYSA-N 474.560 3.692 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)Nc5ccc(F)cc5F)CC4)nc32)c1 1324521 XFPUZVNGWWRAFL-UHFFFAOYSA-N 493.518 3.869 0 40 JHAB Cc1cccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5cc(C)ccc5C)c4[nH]3)C2)c1 1333968 XREOLQXAZVDHFJ-HXUWFJFHSA-N 456.550 3.508 0 40 JHAB O=C(Nc1ccc(C2=NCCN2)cc1)Nc1cccc(NC(=O)Nc2ccc(C3=NCCN3)cc2)c1 1687829 ICLREFSFDNXPGI-UHFFFAOYSA-N 482.548 3.674 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc(C)cc3oc(=O)c(C)c(C)c23)C(C)C)cc1 2156963 VVMLRHRWJKZDDT-QFIPXVFZSA-N 457.548 3.935 0 40 JHAB biogenic CC(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 2619652 QTHMOKNOZCMPAD-UHFFFAOYSA-N 450.630 3.829 0 40 JHAB COC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1 2648585 GRIBMWBPQIHXOI-UHFFFAOYSA-N 451.500 3.834 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1)c1ccccc1 3052241 QEAHELKRZMXOQV-UHFFFAOYSA-N 485.565 3.833 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCCOc2cccc(Br)c2)c1 3302682 KVSMNVQHIARSSL-UHFFFAOYSA-N 497.411 3.535 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1cccc(I)c1 3309182 UUKGKKYXPOIOGZ-UHFFFAOYSA-N 490.253 3.932 0 40 JHAB Cc1cc(C(=O)COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)n1C[C@H]1CCCO1 3374450 PGDYJVYSSDDFKM-QGZVFWFLSA-N 497.617 3.819 0 40 JHAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc5ccccc45)CO[C@H]23)cc1 3841738 CLPJMTUUWJULCO-WBADGQHESA-N 479.558 3.918 0 40 JHAB biogenic,in-vitro Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1 6279872 QMYHPYUCJAZKGR-IBGZPJMESA-N 483.576 3.677 0 40 JHAB COc1ccc(CCNC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1OC 6408269 ABXHYEXPGRKNCA-JOCHJYFZSA-N 495.645 3.952 0 40 JHAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)CC1 8605804 LFOXXJZRSLSPFO-UHFFFAOYSA-N 453.608 3.914 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)n1Cc1ccccc1 8769882 KHHHIWPJPXVIPA-UHFFFAOYSA-N 480.619 3.812 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)C1=O 8862338 OALWHDOULYIPBB-DEOSSOPVSA-N 494.577 3.634 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1OC 9126053 UBXOSKAPOMWOAY-UHFFFAOYSA-N 493.564 3.937 0 40 JHAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21 9302458 VLAFOTJYSVXLIP-UHFFFAOYSA-N 453.543 3.690 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)CC2 9487235 XJMWGCCANBVZKM-UHFFFAOYSA-N 498.645 3.568 0 40 JHAB Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1 9508783 MVQOAMYUQZABRM-HOTGVXAUSA-N 459.593 3.963 0 40 JHAB Cc1cccc(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4c3ccc(Br)cc3)n(C)c2=O)c1 9519055 UXEDQDGXCFKMQF-MRXNPFEDSA-N 494.393 3.804 0 40 JHAB CC1CCN(C(=O)[C@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)CC1 9584390 PONMRQGDIDNCBH-KRWDZBQOSA-N 478.640 3.650 0 40 JHAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 9592500 QOYYFBJOJBWBKO-SFHVURJKSA-N 494.642 3.863 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCC3)c1 9672355 QKHCJLHXMHXAPX-UHFFFAOYSA-N 458.561 3.786 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CSc2ccc(Cl)cc2)c1 9715911 XLIZUSXYQRWGCV-UHFFFAOYSA-N 485.027 3.953 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CC[C@@H](C)Sc4ccccc43)C2=O)cc1 9766371 YZSNRXWWBGRAMK-NSYGIPOTSA-N 467.591 3.856 0 40 JHAB O=C(COc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 9795009 XXAWHVFQBZJUMM-UHFFFAOYSA-N 486.521 3.656 0 40 JHAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(Br)cc(C)c2OC)CC1 9908007 DDDKQWCBJPCTKI-UHFFFAOYSA-N 490.398 3.947 0 40 JHAB CCc1cccc(C)c1NC(=O)CSC(Nc1ccc(C)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974136 QHSUOIZBKLVDPX-UHFFFAOYSA-N 480.590 3.912 0 40 JHAB CC(C)C(=O)Nc1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 11223065 YRQGFMWGJNNCKX-UHFFFAOYSA-N 475.475 3.593 0 40 JHAB COc1ccc(Oc2cc(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)ccc2OC)cc1 11293092 JREYDJIYNUYZIN-UHFFFAOYSA-N 450.447 3.593 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCSc3ccccc32)ccc1Cl 11441661 MPNLKOVRZGCFNS-UHFFFAOYSA-N 483.011 3.666 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(Br)c1 11455620 HRPFGZNVLMSQAO-UHFFFAOYSA-N 466.353 3.663 0 40 JHAB COc1cccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)N(C)C)c1 11603928 OLZSTMZBAUTSJV-QFIPXVFZSA-N 488.426 3.729 0 40 JHAB CCc1ccc2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 11915018 PZFCBDIBBFGLMK-SFHVURJKSA-N 459.951 3.838 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(N3CCCCC3)n2Cc2ccco2)cc1 12215718 TZSPUXHKMIGEKM-KRWDZBQOSA-N 455.584 3.715 0 40 JHAB CCC(=O)Nc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 12469671 DGZPMZXHXWFFBY-UHFFFAOYSA-N 481.647 3.913 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)c1ccc(Cl)s1)c(=O)n2Cc1ccccc1 12539369 UIZQJMFBDAGWJH-UHFFFAOYSA-N 456.955 3.806 0 40 JHAB COc1ccc(CC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12687659 SWZRJGXXNUHNQB-UHFFFAOYSA-N 488.588 3.642 0 40 JHAB COc1ccc(CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Br)cc1 12694631 SQAWYWDKEJHLMQ-SFHVURJKSA-N 451.386 3.626 0 40 JHAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 12890784 GKLFKSCPQOGNAD-MJGOQNOKSA-N 474.557 3.555 0 40 JHAB biogenic COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 12902000 GKNLEVKSXDIVPJ-GJZGRUSLSA-N 453.944 3.504 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 12946813 TTZXIPIHBCTBFQ-OAHLLOKOSA-N 469.401 3.736 0 40 JHAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12993122 ZJWKAHCUOOSKHF-XMMPIXPASA-N 480.586 3.544 0 40 JHAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@H]2CCCO2)cc1 13123819 YXQCTQKSFALMRM-HXUWFJFHSA-N 452.536 3.763 0 40 JHAB Fc1ccccc1N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1 13504405 XWBXNKLPFLMSGX-DENIHFKCSA-N 456.953 3.556 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)o1 13506624 JTIHUIZRICYKEX-QHCPKHFHSA-N 467.497 3.883 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCCn2ccnc2)cc1)c1cccc(Cl)c1Cl 13678991 JQMIIAKEFGYGRS-UHFFFAOYSA-N 481.405 3.976 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCCc1ccc(-n2cccn2)cc1 14237277 JBZFYFPKAKDRJI-NRFANRHFSA-N 469.383 3.748 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)cc1OC 15127178 GMQAGVKNPUGRDP-UHFFFAOYSA-N 469.515 3.569 0 40 JHAB CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc4c(c3)OCO4)nc2s1 15771589 GOTBCRIKWHWOJI-UHFFFAOYSA-N 492.513 3.612 0 40 JHAB Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1S(=O)(=O)Nc1ccc(F)cc1 16050768 JRUYNGDDVBGYTJ-UHFFFAOYSA-N 489.613 3.700 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cnc12 16468968 PLZMMQTWZKYOQG-UHFFFAOYSA-N 490.585 3.554 0 40 JHAB O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 16837287 CHYMXDATTIVWDF-UHFFFAOYSA-N 481.555 3.953 0 40 JHAB COc1cc(C2SCCS2)ccc1OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 18699184 RHYNXMUDLACUSG-HNNXBMFYSA-N 473.572 3.904 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccccc1Br 19855581 WTOGPAYWQSDNPB-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1 19856334 NUPFJDKGFSZXLH-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccc(F)cc1 20020571 VPHMUKDOCWTEOJ-UHFFFAOYSA-N 454.523 3.662 0 40 JHAB COc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccc(C)cc1 20050654 WMSSJEBTALGACO-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB Cc1nnc2sc(-c3ccc(CNC(=O)c4cccc(I)c4)cc3)nn12 20427360 YHJYBHMYIZBKAO-UHFFFAOYSA-N 475.315 3.696 0 40 JHAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3Cl)[C@H](O)[C@H]2[C@@H]1C 20466778 PKKCDUIOERLIKX-KGYYBFBVSA-N 465.034 3.547 0 40 JHAB biogenic,in-vitro CN(c1ccc(-c2csc(NC(=O)c3cncn3-c3ccc(F)cc3)n2)cc1)S(C)(=O)=O 21771001 IVOCFMUDGWYLEY-UHFFFAOYSA-N 471.539 3.783 0 40 JHAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3ccccc3F)cc(=O)n21 21797355 NBFOQPUZXYAKMO-UHFFFAOYSA-N 467.526 3.750 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O 23125885 WAWNVARYXFJWOK-UHFFFAOYSA-N 496.907 3.883 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1 23652490 GNVDPBHTEYDOEG-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(OCC(=O)N(C)C)cc1 25657600 YGJVQGBQTOJBDI-UHFFFAOYSA-N 488.466 3.796 0 40 JHAB CC(C)Oc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 30853157 YZZSLPCDUILQOT-UHFFFAOYSA-N 465.015 3.985 0 40 JHAB Cc1cc(I)cnc1NC(=S)NC(=O)c1cccc(Br)c1 32125244 OREZNJQNUBAXOG-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NC(=O)CNC(=O)c3ccc4ccccc4c3)c2)c1C 32912031 WDDXUFIFMVJJEO-UHFFFAOYSA-N 456.502 3.879 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nc(NC[C@H]3CCCO3)c3ccccc3n2)CC1 34138666 LDOXXOFJPHIIOE-LJQANCHMSA-N 493.633 3.670 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(F)cc3)CC2)c1 38652225 AVTWUBYZECPVFM-UHFFFAOYSA-N 459.568 3.959 0 40 JHAB Cc1ccnc(NC(=O)C2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc3C)CC2)c1 40147008 NHYTVXLFHRFHIT-FQEVSTJZSA-N 498.649 3.752 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1 40399358 MDUBCXYPWUZBTL-INIZCTEOSA-N 453.886 3.630 0 40 JHAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2ccc(OC)c(OC)c2)CC(=O)N3)c(OC)c1 49543316 QSVXSJHPUGWGHQ-OAHLLOKOSA-N 452.463 3.684 0 40 JHAB biogenic COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1 57427923 QZMGUODARQKHFB-UHFFFAOYSA-N 455.923 3.574 0 40 JHAB CC[C@@H](NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc(C)cc1 58172343 HWUWOERYWFGVSF-JOCHJYFZSA-N 480.012 3.584 0 40 JHAB COC(=O)[C@@H](NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 62594994 KNACNLUXVYEGAF-APWZRJJASA-N 474.355 3.724 0 40 JHAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)cnc23)c1 67235525 YTJLFYZBJLFDPX-UHFFFAOYSA-N 485.313 3.951 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223796859 YKGKSBYXFFMMCU-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)c(C)c1C 223921754 CGEMPJKJZYBMKE-UHFFFAOYSA-N 452.330 3.603 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224104628 PJTLOVYWNDBHAQ-QFIPXVFZSA-N 487.666 3.731 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224153812 KMQIOTRNFRLELH-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224254115 AFCJQNPWSVGJKF-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 224661526 KXGYBPQDRUKCSN-LJQANCHMSA-N 494.057 3.830 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 225210871 YVGLNULGAPNZPJ-AMDXRBSFSA-N 491.617 3.824 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225512719 NAZALPLTVANZNH-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCC[C@@H](C)C2)n1 225901261 APBKZQJJQUPJKX-GOSISDBHSA-N 454.644 3.599 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014284 RKMJFKVMBBFZPZ-QZTJIDSGSA-N 482.654 3.817 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)c1 226402909 QGJWVGPSVJDUIC-XHYPOGGOSA-N 470.525 3.573 0 40 JHAB CNc1cc([C@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)c4ccccc4F)CC3)C2)nc(C)n1 257200041 ABTVBNOLJKPRHR-AREMUKBSSA-N 467.589 3.788 0 40 JHAB Cc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(OCc2ccc(Cl)cc2)c1 257227212 FODINQLIPGATNF-UHFFFAOYSA-N 493.990 3.750 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(Cc3ccnc(N4CCCCC4)n3)C2)cc1 257243305 IGHQMGMCZPBSKV-FQEVSTJZSA-N 459.598 3.894 0 40 JHAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccccc1Cl 257287096 POMSDMLHNQXLJJ-UHFFFAOYSA-N 472.998 3.880 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)sc2c1CCC2 408613654 XAAHDFTUKBRJCL-UHFFFAOYSA-N 450.582 3.552 0 40 JHAB Cc1ccc([C@H](CCC(=O)O)N2CCN(C(=O)c3ccccc3I)CC2)cc1 408613683 ZIRZBVVVJXCTKH-FQEVSTJZSA-N 492.357 3.964 0 40 JHAB O=C(NCCCN1CCOCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408624084 FFVRQZUXGAPXIY-UHFFFAOYSA-N 493.629 3.534 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O 408638212 BTTGVLCJFWWWOW-VZVVXEKASA-N 460.530 3.879 0 40 JHAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1 408661165 DRLHXQZYAOALFZ-UHFFFAOYSA-N 491.338 3.753 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)C)c(=O)n2[C@@H]1c1cccs1 408768409 ISCBBIOWEMCACJ-CNSVBDKNSA-N 498.626 3.656 0 40 JHAB COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 408920172 AAGJKYJIGLWPJO-UHFFFAOYSA-N 480.652 3.855 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(O[C@H](C)CC)cc3)c2=O)=N1 409046998 LWIKLIKCIGMFCI-USZXOXIOSA-N 476.598 3.976 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 409063656 ASXHYLCKMGUOMS-DQEYMECFSA-O 459.545 3.688 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 409063660 ASXHYLCKMGUOMS-RPBOFIJWSA-O 459.545 3.688 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCCC1 409333260 RNVNDGMHCXLCHM-UHFFFAOYSA-N 456.399 3.593 0 40 JHAB CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cccc1OC 409356413 GJBHTUINRTWXAJ-DEDYPNTBSA-N 452.532 3.715 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 409376966 CXUNUEWHSSHOMX-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O)c1ccnn1C(C)C 524731349 UGAGSSOXTGLNFC-MRDQGFSESA-N 495.532 3.801 0 40 JHAB biogenic CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1cccc(F)c1F)CC2 1549166762 HZFLXSHPZPWSAO-JOCHJYFZSA-N 481.543 3.820 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ncccc2C)CN(C)C(=O)c2cccc(c2)OCC1 2037988630 BGTLJUOWLIGAAW-MUUNZHRXSA-N 478.637 3.908 0 40 JHAB CCCc1cc2c3c(c(=O)oc2cc1OC(=O)CCNS(=O)(=O)c1ccc(C)cc1)CCC3 627336 JNMSQTMZXOCLOO-UHFFFAOYSA-N 469.559 3.817 0 40 JHAB O=C(Nc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cnn1-c1ccccc1Cl)c1ccco1 644286 ZQFXZVVFRMBCEZ-UHFFFAOYSA-N 493.907 3.562 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc(Br)cc1 824278 CAZLLSWLISJAAV-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1cccs1 2300956 RYZGKALNZZKHDS-LJQANCHMSA-N 455.561 3.879 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1 3283866 WYECGLFUBOXTGE-UHFFFAOYSA-N 490.484 3.909 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nc(COc3ccc(Cl)cc3)n[nH]2)c(=O)n(-c2ccccc2)n1C 3284631 PFKFYQQCGOWAFP-OAHLLOKOSA-N 498.996 3.954 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccccc3Cl)cc2C1=O 3334332 MBOPSHXLYKTVRV-UHFFFAOYSA-N 462.889 3.922 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncnc3sc4c(c13)CCC4)n2CCC 3420718 ALYTXIXDAWNBMU-UHFFFAOYSA-N 470.624 3.882 0 40 JHAB Cc1cccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 6442342 ZUSWEIJSOOHQEX-UHFFFAOYSA-N 466.607 3.758 0 40 JHAB CN1C(=O)NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CC[C@@H](c4ccccc4)C[C@@H]32)C1=O 8695434 KYCSAEHQZZKMBY-NFHUAXAMSA-N 457.452 3.709 0 40 JHAB CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21)C(C)C 8880250 MWXHWDLXATWLMA-ZJSXRUAMSA-N 452.551 3.577 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9006124 ODBCQPVTXXNGCD-NRFANRHFSA-N 460.939 3.697 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccc(N4CCOCC4)cc3)c(=O)c12 9056713 SCHASWXBOFDDES-UHFFFAOYSA-N 460.559 3.909 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 9062724 WWWQNNDBDXBSTP-UHFFFAOYSA-N 489.613 3.860 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)COc4ccc(F)cc4)cc3C2)cc1 9203994 YIOSMEQUXKYETG-UHFFFAOYSA-N 454.523 3.899 0 40 JHAB CCN1CCN(c2nc(Nc3ccc(OC)cc3OC)nc(Nc3ccc(OC)cc3OC)n2)CC1 9291121 SXJCUJKNVRUHOQ-UHFFFAOYSA-N 495.584 3.535 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C 9306245 WGWOWYDDUDZVJN-CQSZACIVSA-N 457.531 3.575 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccnc3)n2N)cc1 9390133 KIGOVVLOKCOMGI-JOCHJYFZSA-N 485.573 3.533 0 40 JHAB CC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(OC)cc1 9405202 ACOBJVAMVLXMIC-HXUWFJFHSA-N 475.574 3.947 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)S1 9536994 BKIVKEIDNCFRJK-SFHVURJKSA-N 485.635 3.943 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2c(OC)cccc2OC)c2cccs2)cc1 9569310 WAJWNZJGCQQXHN-HXUWFJFHSA-N 461.561 3.719 0 40 JHAB COc1ccc(OCCN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 9583206 YFQXNCNHMTYSPN-UHFFFAOYSA-N 466.559 3.598 0 40 JHAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 9604323 DTEPOQYRXXPTFR-UHFFFAOYSA-N 494.569 3.728 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccccc2)c1 9631775 JCGIADWVGCTQBD-UHFFFAOYSA-N 459.531 3.773 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1F 9632446 FFZJZSCWQQXEJI-UHFFFAOYSA-N 482.533 3.677 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)cc1 9634906 CQHVXZZXELPBHQ-UHFFFAOYSA-N 469.588 3.714 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 9640866 ZRWHBTONCAVWFY-CYFREDJKSA-N 479.602 3.986 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)nn1 9650623 SONVIERZBFIUJC-UHFFFAOYSA-N 482.381 3.501 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1)N1CCCCC1 9670139 HGKDOWLAVREWKN-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB CCOC(=O)C1=C(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)NC(=O)N[C@H]1CC 9819174 IXWFYGFRSYDZFM-NSHDSACASA-N 476.605 3.714 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(C)Cc2ccc(Br)s2)cc1 9862698 OPYFXXJKDLQUGG-UHFFFAOYSA-N 474.446 3.883 0 40 JHAB C[C@H](SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2[nH]1 9931249 GZZAYKLNVFWMBY-HNNXBMFYSA-N 466.563 3.963 0 40 JHAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C 10077045 VQCHPDRCNWXXRK-DEOSSOPVSA-N 499.592 3.913 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c(C)c1 10104962 LEMOPDBZFASYIF-UHFFFAOYSA-N 494.393 3.866 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1NS(C)(=O)=O 10314507 NEYZMVBAASMOIT-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 10333898 ZNPCWUUVCGEISZ-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1C 10443104 VRKQWIQWZVGZKZ-UHFFFAOYSA-N 483.384 3.647 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)c1 12140766 BCXNIHRWOKVEKH-UHFFFAOYSA-N 459.433 3.685 0 40 JHAB CC(C)n1nccc1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 12597903 CKLGLZZJAHGRQF-UHFFFAOYSA-N 473.562 3.601 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1 12662077 FZLIZYGYMROLAK-XOBRGWDASA-N 464.396 3.521 0 40 JHAB biogenic Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(I)cc4)CC3)n2)cc1 12759444 PPJHYOPKVLPXQA-UHFFFAOYSA-N 488.329 3.608 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccccc4I)CC3)n2)cc1 12759671 DRDCIPZMSIJTLJ-UHFFFAOYSA-N 488.329 3.608 0 40 JHAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12772508 UNLXOWCJDRTGSM-UHFFFAOYSA-N 476.524 3.840 0 40 JHAB C[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12777869 JPCGLFAIVVXSPB-CYBMUJFWSA-N 487.484 3.774 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1F 12854373 USGPDWJXUXHVIM-OAHLLOKOSA-N 479.961 3.564 0 40 JHAB CC(C)[C@@H](C(=O)NCCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12880534 NABXCDFZKCJLHA-FIPFOOKPSA-N 472.589 3.977 0 40 JHAB biogenic O=C(NC1CCC(O)CC1)c1cc(-c2ccco2)nc2c1cnn2Cc1ccc2c(c1)OCO2 12994448 UPGIVKUMTFGLLJ-UHFFFAOYSA-N 460.490 3.502 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1 12995701 SWFJPEOBTRTHNX-UHFFFAOYSA-N 494.817 3.881 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2ccccc2C(=O)O)c(C(=O)OCC)c1C 13189335 DUGQDLCMKQBYRE-UHFFFAOYSA-N 451.522 3.839 0 40 JHAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c2ccccc21 14890292 LHMGBDILVJMMAP-UHFFFAOYSA-N 452.363 3.632 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 15397593 ZTWUOGDKPSMQFR-ODCWNRFASA-N 469.538 3.632 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1 15771585 YBGVYIVBLBRUQJ-UHFFFAOYSA-N 478.530 3.892 0 40 JHAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)n1 16751073 DTHQOEUCPFRGFY-UHFFFAOYSA-N 455.879 3.763 0 40 JHAB O=C(Nc1ccc2c(c1)nc1n2CCCCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 20669813 UJJINJBDSQKAOR-UHFFFAOYSA-N 477.590 3.562 0 40 JHAB CCCOc1ccc([C@H]2[C@H](C(=O)OCC)C(=O)N(CCOC)c3nc4ccccc4n32)cc1 20802277 SGTBRNFOLGTLJU-VXKWHMMOSA-N 451.523 3.587 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 22532901 UCFBLAZAHBOUGE-XMMPIXPASA-N 491.569 3.550 0 40 JHAB CCC(CC)[C@@H](CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)N1CCOCC1 22755881 OSBICXUDKSKBEK-BJKOFHAPSA-N 496.677 3.824 0 40 JHAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1 23995318 BRLLDNOEUMCGBE-UHFFFAOYSA-N 462.413 3.591 0 40 JHAB O=C(NCCN1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110328 AKAFHRROOSLAOU-GOSISDBHSA-N 476.470 3.527 0 40 JHAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(N2CCCC2=O)cc1 31405551 DCVMDMWMEXKSLF-GOSISDBHSA-N 463.481 3.952 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(Cl)c4cccnc34)cc2)C[C@H](C)O1 32666043 ALOXKKSYXWEKND-GJZGRUSLSA-N 460.939 3.905 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)CC2=O)cc1Cl 32882856 FTEQVDIKAQYQJN-CVEARBPZSA-N 482.968 3.993 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)cc(OC)c2)Cc2ccccc2)cc1 32957833 OXHMFQAIGCFTOP-UHFFFAOYSA-N 484.574 3.932 0 40 JHAB Cc1ccc(CSCCNC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 38837335 LFKIGWFUGWXBPZ-HXUWFJFHSA-N 469.028 3.615 0 40 JHAB COCc1nn2c(nnc3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 40392143 XZJQXLZOXLELBX-UHFFFAOYSA-N 489.507 3.652 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(CN2CCCC2)cc1 44871615 XYVKUWVGAGTTPU-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)ccc1Cl 44883584 KPDULBQPPCIQPH-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)c1 57328342 GPLMCPWGMPIQPO-MRXNPFEDSA-N 471.579 3.614 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(Cl)c3)c2=O)c1 57486001 NFWZTYFNHZXMJQ-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c(OC)c1 67218125 DOKVSPUMIVUGMW-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2cn(-c3ccc(-c4nc(C5CC5)no4)cn3)cn2)cc1OC 71768290 MFRJFCXNAOWIDK-CQSZACIVSA-N 460.494 3.703 0 40 JHAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)sc1C 71850882 YHFBFQXOWQANAE-HXUWFJFHSA-N 469.607 3.853 0 40 JHAB O=C(C[C@@H](c1ccco1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96113835 YUFMDQIVAITJQN-KRWDZBQOSA-N 461.470 3.845 0 40 JHAB biogenic Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)N[C@H]5CCc6ccccc65)CC4)c3CO2)cc1 97943769 CDBOWIPKDAZSTN-ZCYQVOJMSA-N 485.588 3.514 0 40 JHAB Cc1cc2ncc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)[C@H]4C[C@H]5CC[C@H]4C5)cc3)c(C)n2n1 104888029 WYXSHSVQKAQAMF-QUJKESNLSA-N 467.595 3.701 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 108866492 ALMQYCRXZFJAFH-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222579430 LIULECGGAZNCAA-IBGZPJMESA-N 494.057 3.666 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2F)cc1)c1ccccc1 222641412 XPQIAWBGYHFUAZ-SFHVURJKSA-N 456.539 3.903 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223162556 MWRFLXBMDUKKAC-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223402628 SWOQBMWGBFYTKD-HSZRJFAPSA-N 494.057 3.608 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(Cl)cc3C)S(C)(=O)=O)s2)cc1 223772490 IXFBGENUCXOXHR-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1cccc(C)c1C)CN2S(=O)(=O)c1ccccc1 223946974 OJKUEKWHAIDSDZ-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224126027 PLYRPFAEIAFSAQ-XMMPIXPASA-N 485.650 3.627 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224152934 AHBIZPGVDFHNKN-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB O=C(NCCOCc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224210853 OPBQOWXALHRBLS-SFHVURJKSA-N 485.433 3.868 0 40 JHAB COc1ccc(CNC(=O)CN2c3cc(C)cc(C)c3-c3ccccc3S2(=O)=O)cc1OC 224559229 IJSRRUKXNDXXJX-UHFFFAOYSA-N 466.559 3.813 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)COc1ccccc1C 225346186 FRBFTDQIJJGALH-HXUWFJFHSA-N 474.623 3.695 0 40 JHAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CC[C@@]3(C2)CN(c2ccccc2)C(=O)O3)CC1 257201470 AHVHNSCTUFLNKV-AREMUKBSSA-N 451.542 3.708 0 40 JHAB CN1CCN(C(=O)c2cccc(-c3c[nH]nc3[C@H]3CCCN(CCOCc4ccccc4)C3)c2)CC1 257256667 KMKGEBMDMMNXGG-SANMLTNESA-N 487.648 3.861 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](c2ccccc2)c2ccccc2C)Oc2ccccc21 260458006 KFJNTLMGQUHKNV-BJKOFHAPSA-N 450.560 3.818 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408638629 CUSPZFCBHYODGC-YSGRDPCXSA-N 496.947 3.987 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)c1 408642996 QISGLXMGLPJYMP-XMRFLYQSSA-N 472.541 3.964 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)cc2)CC1=O 408655325 GZUIUTUHWHTVPQ-BVYCBKJFSA-N 488.540 3.890 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2cccc(C)c2)n1C 409124682 BICYFPATVAIBJZ-INIZCTEOSA-N 453.568 3.662 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409144145 DQJMJBZPOXKHJX-INIZCTEOSA-N 481.578 3.615 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 409180647 YQZGYKRVANBYHY-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)no1 512073689 OIPQGPVKRKXBKP-QRWLVFNGSA-N 479.562 3.725 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(N)=O)C1 585269080 CZEUUWIBWPAWOW-OAQYLSRUSA-N 454.951 3.513 0 40 JHAB Cc1nc(-c2cccnc2)nc(O)c1CC(=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 588107245 CKEPGSAJSGHXSH-SFHVURJKSA-N 474.496 3.690 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cccc(F)c1)CC2 643581517 JUGCATWVLZAOLH-REWPJTCUSA-N 461.622 3.646 0 40 JHAB O=C(CN1CCC[C@]2(C[C@H](OCC3CC3)CN(Cc3cccc(Cl)c3)C2=O)C1)N1CCCCC1 2037879035 HETWRMQQQZYGTI-IGKIAQTJSA-N 488.072 3.962 0 40 JHAB COC1(CC(=O)N2CCC([C@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)CCC1 2055772036 RYNNTSYMWVCWHT-HSZRJFAPSA-N 453.583 3.593 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1 903712 OUJPSHOROPZKRU-UHFFFAOYSA-N 464.545 3.578 0 40 JHAB Cc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1C 925528 SCNHZDBLERULRM-IBGZPJMESA-N 498.630 3.828 0 40 JHAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 1020437 JPFUZEADBDZGGH-SFHVURJKSA-N 465.487 3.729 0 40 JHAB Nc1ncnc2[nH]c(SCc3nc4ccccc4c(=O)n3-c3cccc(C(F)(F)F)c3)nc12 1507695 SRMJPIWUMJUYFY-UHFFFAOYSA-N 469.452 3.945 0 40 JHAB biogenic CCOC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCCC4)CC1 2358604 UOMYADXWLZCTRZ-UHFFFAOYSA-N 452.580 3.995 0 40 JHAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccc(O)cc1O 2621096 WHIMBGHZLSVJAE-UHFFFAOYSA-N 462.531 3.646 0 40 JHAB Cc1ccccc1NC(=O)C[C@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=S)N1C[C@H]1CCCO1 2792887 QDJJVBBQWHAUCU-IRLDBZIGSA-N 466.607 3.571 0 40 JHAB CN(c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccc(F)cc1 3232021 AQGZKBWEFMVDKH-UHFFFAOYSA-N 454.523 3.615 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c1 3260667 MVVOWILEERKCRG-JOCHJYFZSA-N 470.522 3.597 0 40 JHAB aggregator Cc1nc(NC(=O)COC(=O)[C@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c(Cl)cc1Cl 3391457 BABPKQCVXLGTSY-IERDGZPVSA-N 498.363 3.908 0 40 JHAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)NCc1ccc2c(c1)OCO2 3459013 MFEVRDZGVGNYGG-UHFFFAOYSA-N 461.499 3.803 0 40 JHAB COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)on2)n1 3655060 FVEJIAQBCVTZMO-UHFFFAOYSA-N 484.456 3.660 0 40 JHAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)NC1CCCC1 4222450 LCNFBLJVVAGKEX-BTMGPYGNSA-N 489.682 3.746 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 8736007 UZRDOBKFUGYGEK-OAQYLSRUSA-N 489.619 3.702 0 40 JHAB CC1CCN([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 8749234 GLZSPKHPLSOHKK-KNQAVFIVSA-N 493.670 3.877 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C)c1 8767230 NQUNYIQPGFVNGI-NRFANRHFSA-N 451.567 3.617 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1cnn(C)c1C 8843451 ZXGMDTORYIKBDN-FQJHJXCSSA-N 488.588 3.663 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1C(=O)NCc1ccc3c(c1)OCO3)CC2 8879309 RKWUFJLRYUHYPY-UHFFFAOYSA-N 489.528 3.953 0 40 JHAB biogenic O=C(CNC(=O)c1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8994004 LLWSQGFPDDVGIO-UHFFFAOYSA-N 465.575 3.773 0 40 JHAB CN(CC(=O)NCc1ccco1)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12 9222767 BMYSAICYJSXJRA-UHFFFAOYSA-N 452.561 3.818 0 40 JHAB CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12 9235498 IDXXAPJFUUAUKD-LJQANCHMSA-N 476.396 3.744 0 40 JHAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(C2CCCCC2)c1C 9245862 GDTYPKMYKBNLHE-UHFFFAOYSA-N 492.667 3.757 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc21 9303135 MIBPZZUGPWDHIW-UHFFFAOYSA-N 455.971 3.814 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303287 DUSPURBOTYCDPV-YWZLYKJASA-N 481.578 3.790 0 40 JHAB Cc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12 9419485 YTPYAWYAESOZLK-UHFFFAOYSA-N 454.465 3.663 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc(C)cc4)C3=O)cc2)cc1 9493521 CQZXIJIFZAIXFD-HHHXNRCGSA-N 486.528 3.662 0 40 JHAB CC(C)(C)c1nnc2sc(SCC(=O)NC(c3ccccc3)c3ccccc3)nn2c1=O 9508816 CPOQQBSKBWEEJF-UHFFFAOYSA-N 465.604 3.841 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1 9540441 BONOSHBJVLUNHA-UHFFFAOYSA-N 468.531 3.949 0 40 JHAB COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)c1 9659193 LHDLDERXKKUELH-UHFFFAOYSA-N 457.508 3.611 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(c2ccccn2)CC1 9713184 ZQEKBTMRLARCKK-UHFFFAOYSA-N 459.579 3.597 0 40 JHAB Cc1cc(C)cc(-n2ncc3c(OCC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)ncnc32)c1 9779636 RZUHMXYNYYXRJS-KRWDZBQOSA-N 456.506 3.575 0 40 JHAB Cc1sc2nc(CN3CCCCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C 9781779 FUTDHOOLWWBQHB-UHFFFAOYSA-N 474.608 3.866 0 40 JHAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Nc1ccc(F)cc1 9831295 YNIQAEVYWWSZEE-UHFFFAOYSA-N 459.456 3.942 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12 9838569 LVCHTOYBXBTFDK-UHFFFAOYSA-N 473.942 3.996 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1 9873640 DUQCWYUMWJJEEJ-UHFFFAOYSA-N 494.548 3.792 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973887 QMGMDDHRIMPADB-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CC=C(c2c[nH]c3ccccc23)CC1 11072138 QZNAMYWLFXKEKD-UHFFFAOYSA-N 455.605 3.946 0 40 JHAB COc1ccc(C[C@@H](NC(=O)CCn2c(=O)n(C)c3ccccc32)c2ccc(OC)cc2)cc1 11807518 GCQFZTILVQDUIR-HSZRJFAPSA-N 459.546 3.848 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCc2ncc(-c3ccccc3F)o2)NC(=O)N[C@H]1c1cccs1 12102237 WATRDDCTVOXTNH-QFIPXVFZSA-N 499.520 3.889 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc(NC(=O)c2cccs2)c1OC 12541712 BACJPMJRGQQRQK-GJZGRUSLSA-N 460.552 3.679 0 40 JHAB O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 12567767 HOSCMEDXSQBYPD-UHFFFAOYSA-N 450.516 3.635 0 40 JHAB COc1cc(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cc(OC)c1Br 12762105 ORAYEPPJPNZLQF-UHFFFAOYSA-N 497.411 3.571 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12782928 RXTXVUKFDCTNEX-HXUWFJFHSA-N 463.987 3.614 0 40 JHAB COC(=O)c1c(C)nc(C(C)C)nc1SCC(=O)N(C)Cc1cnn(-c2ccccc2)c1 12820505 SAVLWGDPIYRJKU-UHFFFAOYSA-N 453.568 3.631 0 40 JHAB COc1cccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)N(C)C)c1 12882438 UXTRXTNJYRRIIN-JOCHJYFZSA-N 476.602 3.861 0 40 JHAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N(CCCN1CCOCC1)Cc1cccs1 13026961 OCLMNBPALIBVGL-UHFFFAOYSA-N 488.613 3.812 0 40 JHAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13028902 WXXZVGMUSSFTKR-HOFKKMOUSA-N 489.620 3.801 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN[C@@H](C)c2cccc3ccccc23)c(=O)[nH]c1=O 13039455 NKJSJEYZYVZGEO-IBGZPJMESA-N 479.625 3.802 0 40 JHAB C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13058958 CEYMLQYEHODYCO-CQSZACIVSA-N 476.904 3.659 0 40 JHAB CCc1ccccc1NC(=O)N1CCN(C(=O)[C@H](Cc2cccc3ccccc23)NC(C)=O)CC1 13084779 UCXYZRJSNNETGR-SANMLTNESA-N 472.589 3.826 0 40 JHAB CCOc1cc(C(=O)OCCOc2ccc(OC)cc2)ccc1OCC(=O)N1CCCCC1 13104898 BQUSGFIRUMQHAP-UHFFFAOYSA-N 457.523 3.721 0 40 JHAB Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1S(=O)(=O)N1CCCCC1 13121013 BTPVADKQRKQAEE-UHFFFAOYSA-N 498.674 3.737 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 13128333 SHRLAUZKLXOUQY-INIZCTEOSA-N 454.527 3.810 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1 13347642 ZDQRLRYJNZHTGV-UHFFFAOYSA-N 488.949 3.820 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cc(C)ccc2C)cc1 13501304 RJJJYLCYFTWDNK-UHFFFAOYSA-N 474.561 3.775 0 40 JHAB CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1 13501735 WCTCJTYRXIMDDO-UHFFFAOYSA-N 458.584 3.743 0 40 JHAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 13507378 KXKSRXJGNWPZRE-RUZDIDTESA-N 474.561 3.800 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1 13858221 PUFJEOIALZYPKI-IBGZPJMESA-N 462.999 3.724 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)O[C@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)c2c1C 14245749 VAPDAXODRSIXED-OAHLLOKOSA-N 496.589 3.866 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4cc(Cl)cc(Cl)c4)CC3)n2)cc1 14812938 JOFQAHKLZKDEMF-UHFFFAOYSA-N 467.378 3.858 0 40 JHAB COc1ccc([C@@H]2C(=O)N(c3cc(OC)ccc3OC)CC(=O)N2c2ccc(OC)cc2)cc1 15413410 RPBHKXLKLLMTPJ-RUZDIDTESA-N 462.502 3.842 0 40 JHAB Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15967655 GJHUCIUAAVMMTF-SODQHWRNSA-N 479.580 3.509 0 40 JHAB biogenic Cn1ccnc1[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)cc1 16261818 WLGPDRQKKRULOA-NRFANRHFSA-N 490.988 3.907 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2ccccc2C)c1 17840248 PTYASRDECWGRIT-QGZVFWFLSA-N 483.594 3.549 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007434 DAAIHTVRGDDEGJ-CVDCTZTESA-N 482.602 3.779 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 20025145 MFMNZUHNYFMFFG-SFHVURJKSA-N 468.575 3.716 0 40 JHAB CCN(CC)c1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccccc3)n2CC)cc1 21115911 AHLZMQZAZSGKEW-UHFFFAOYSA-N 466.611 3.929 0 40 JHAB CCCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22256356 NZAFTVHGVVAZJQ-SFHVURJKSA-N 488.635 3.946 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O)Nc1ccccc1F 23108800 CUGWLTWNONZVGU-UHFFFAOYSA-N 455.540 3.960 0 40 JHAB COc1ccc(CN2CCN(C(=O)NCc3ccc(OCC(F)(F)F)cc3)CC2)cc1F 23392356 AOMDGPPKVYDVGA-UHFFFAOYSA-N 455.452 3.803 0 40 JHAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(Cc3ccncc3)CC2)cc1 23911135 QZDXFJSCZKAYRS-UHFFFAOYSA-N 467.573 3.960 0 40 JHAB CCOc1ccc(N[C@@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)cc1S(=O)(=O)N1CCCC1 24841362 VKWKRWNRENLFEK-HNNXBMFYSA-N 482.002 3.971 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CC1 25388304 XSQHYRMUGWJMDI-UHFFFAOYSA-N 480.074 3.612 0 40 JHAB CCCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)n1 27794860 XTENAVCINAFUDP-UHFFFAOYSA-N 455.359 3.593 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)cc1 31722362 PCWNXBMMDNNGQQ-UHFFFAOYSA-N 450.442 3.819 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCCc1cc3cc(Br)ccc3o1)C2=O 32925542 BXAVAMIRJRRMCN-YEJXKQKISA-N 463.328 3.782 0 40 JHAB O=C(NCCCN1CCCCC1)C1CCN(c2nc3ccsc3c(=O)n2-c2ccccc2)CC1 33302234 QLWCOMBSLFSSKA-UHFFFAOYSA-N 479.650 3.656 0 40 JHAB COC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 33851738 SCXDRBAMVHBJQG-WBILBPDKSA-N 472.457 3.794 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)c(OC)c3)C2=O)o1 34720503 BOEBHEOHZCXCIR-UNOMPAQXSA-N 490.468 3.695 0 40 JHAB O=C(CCN1CCN(CCOc2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 40025015 WCQXQNYPNOBNCS-UHFFFAOYSA-N 457.574 3.943 0 40 JHAB CC(=O)Nc1ccccc1OCc1noc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)n1 40266707 FZQUKIDLVNZFAV-UHFFFAOYSA-N 453.886 3.714 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3C)oc2N2CCN(C(=O)C3CC3)CC2)cc1 40488405 HCRWXVPRLSQGNE-UHFFFAOYSA-N 465.575 3.850 0 40 JHAB C[C@H]1CCCCN1C(=O)Cc1nnc2sc(-c3ccc(CC(=O)N4CCCC[C@H]4C)cc3)nn12 41126953 DMQKRNNRGGWECW-MSOLQXFVSA-N 480.638 3.740 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CN[C@@H](Cc3ccc(OC)cc3)c3ccc(OC)cc3)nc2c1 49580996 JSLIBLWMSOFHLE-QHCPKHFHSA-N 473.529 3.801 0 40 JHAB CNC(=O)c1cc(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)ccc1Cl 59352386 OFGIVKINSDGOQJ-UHFFFAOYSA-N 464.831 3.825 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(C)cc3)n(Cc3ccc(OC)cc3)c(=O)c21 64817225 CSXHSPHUWWISTL-UHFFFAOYSA-N 491.617 3.695 0 40 JHAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(I)c1O 65001906 XGEZWRXGXQJCEP-UHFFFAOYSA-N 454.289 3.849 0 40 JHAB CCOc1ccccc1-n1ccn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1=O 67256583 IZEJBXCWZYLXFU-UHFFFAOYSA-N 467.831 3.709 0 40 JHAB CCOc1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(N)=O)cc2)cc1 71328653 CVMQEQQSSSSECL-NRFANRHFSA-N 478.526 3.516 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(OC)c1 89356231 RYUDRLOWSFNMAL-UHFFFAOYSA-N 480.586 3.723 0 40 JHAB CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2c(C)nn(CCC(=O)O)c2C)sc2c1CCCC2 95926636 GBSVZWJLJGMDLP-RVDMUPIBSA-N 470.551 3.637 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)C(C)(C)c3ccccc3)C2=O)cc(OC)c1OC 96544311 XYFVLRFFFNVFGN-HMMYKYKNSA-N 484.574 3.843 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 101467365 OSDOHGCCAJCEIL-UOGRCSNTSA-N 476.529 3.579 0 40 JHAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cccc2nsnc12 102318476 KUIVRVOIMMNGLQ-TYGXQLQZSA-N 450.358 3.907 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 139021212 HQHRXMJOGTWWMJ-INIZCTEOSA-N 459.340 3.909 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(Cl)c1 139116318 STIYZUBMORIOHP-CHWSQXEVSA-N 464.353 3.910 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 216441598 BOBOYXNSYUQVLT-UHFFFAOYSA-N 472.538 3.697 0 40 JHAB O=C1[C@H]2[C@H]3C=C[C@H]([C@@H]4C(=O)N(c5ccccc5Cl)C(=O)[C@@H]43)[C@H]2C(=O)N1c1ccccc1Cl 217503796 RCHOPRLASICRFS-CEYLTPQGSA-N 467.308 3.721 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222727753 KJGKRCVADJPMPT-YOEHRIQHSA-N 482.986 3.542 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)c(C)c1 222970651 KOPRBRYREIQPJC-HNNXBMFYSA-N 451.336 3.829 0 40 JHAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223074117 UJEWWPZOCMWCCB-AREMUKBSSA-N 460.574 3.858 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 224232082 VAYZSXSNHSAGII-SANMLTNESA-N 494.613 3.932 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225468856 LYWDYTHWIHMFIO-XUZZJYLKSA-N 487.666 3.792 0 40 JHAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CCC[C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)N1 230292630 KBJILIYJHSBCOT-BJESRGMDSA-N 472.545 3.800 0 40 JHAB Cc1cccc(OCCN2CCN(c3ncc(C(=O)O)c(COc4ccc(F)cc4)n3)CC2)c1C 257208926 BOCFNFVAVZYEQY-UHFFFAOYSA-N 480.540 3.711 0 40 JHAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ncnc2ccccc12 257257036 KNVVKXDXOYOQIT-KHTISZTLSA-N 452.555 3.788 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@H]2OCC3(CCN(CC(=O)NCCOc4ccccc4)CC3)C[C@@H]21 257259268 KXONTCCJYMBQFW-WIOPSUGQSA-N 480.605 3.918 0 40 JHAB O=C(C[C@H]1CN(C(=O)c2ccc3ccccc3n2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257302412 SCWHVDGARFKVET-CPJSRVTESA-N 477.536 3.533 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260940464 IONYOPKSZPECPY-URXFXBBRSA-N 487.666 3.792 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1 408555957 YCUFRNLODYHXJB-FQEVSTJZSA-N 458.580 3.828 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1 408581778 UIAFEMKCTSDUTK-GOSISDBHSA-N 493.585 3.834 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC 408585600 GGAMERBCJIUZAM-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 408630096 NOHKUXKVCQWPNV-UHFFFAOYSA-N 453.520 3.842 0 40 JHAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408641256 CCYXICKYDABVMN-SNRMKQJTSA-N 466.921 3.928 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408660183 LJVKYAKDDIDKSK-QCWVNVONSA-N 472.541 3.743 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1Cl 408663615 QCDXLUTWBBTSAN-BMHXQBNDSA-N 452.894 3.671 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc2ccccc12 408663731 ONORKHBFYJKUIV-WFDFDODZSA-N 466.493 3.947 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)c3)C(=O)[C@@H]21 408665794 QGXNJXMFAYWKIN-IZSMGAQTSA-N 458.514 3.801 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700636 JGZPTARIHFPWRQ-HXUWFJFHSA-N 460.596 3.544 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c(C)c1 409027528 FAQWMZPDGLMYGI-UHFFFAOYSA-N 465.575 3.638 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1OC 409107786 TULMKKFCNIGNEF-RQZCQDPDSA-N 488.338 3.696 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O)N1CCCC1 409147275 YBBNRYGCXKWXGQ-OQLLNIDSSA-N 462.890 3.720 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)cc3OC)C2=O)ccc1Cl 409155234 QDKFGGPGONHSMI-QGMBQPNBSA-N 490.921 3.819 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(=O)O 409159187 ZJOKWEDQWXKSET-YBFXNURJSA-N 470.503 3.532 0 40 JHAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)c(C)c1 409372626 FQQSPVHABQNKMC-VCHYOVAHSA-N 454.504 3.750 0 40 JHAB Nc1cc(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)ccn1 643571437 MQLLOAUYGLXXGP-QFIPXVFZSA-N 492.620 3.770 0 40 JHAB CCOc1cccc2c1OCCCCCN(C(=O)Cn1cncn1)CCN(Cc1ccccc1)C2 643574437 XCARBNUYDBPHTN-UHFFFAOYSA-N 477.609 3.771 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1)N1CCC[C@H](CO)C1 643584163 HGQMVLOZQZWGRO-NRFANRHFSA-N 464.610 3.627 0 40 JHAB Cc1ccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4cccc5c4OCO5)n3c2)cc1 1889298777 IBPMBNFOKLWVGN-UHFFFAOYSA-N 461.503 3.750 0 40 JHAB O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCN(c2ccccc2F)CC1 630930 AIKKKJCGILCMNX-UHFFFAOYSA-N 487.984 3.920 0 40 JHAB O=C(c1ccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)cc1)N1CCOCC1 838027 OPUCLWCSVRJUJT-UHFFFAOYSA-N 465.303 3.875 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(O)cc2)C1=O)N1CCN(c2ccccc2)CC1 981006 JURNOCKXEPFJIY-QJOMJCCJSA-N 488.569 3.568 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 2219715 HGZKZFKFXWNILG-QGZVFWFLSA-N 461.301 3.972 0 40 JHAB COc1cc(OC)c(-c2nn3c(-c4cc(OC)c(OC)c(OC)c4)nnc3s2)cc1OC 2233885 YDQBLLVNAKXZQI-UHFFFAOYSA-N 458.496 3.571 0 40 JHAB CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NC[C@H]3COc4ccccc4O3)c2)cc1 3022262 DQTCCSHHPGMCMH-IBGZPJMESA-N 470.522 3.759 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 3351536 QUOOTOMIUZJCQG-UHFFFAOYSA-N 468.506 3.763 0 40 JHAB COc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)Cc2cccs2)cc1 3614806 BWAIQOFTKFNMGI-QHCPKHFHSA-N 452.532 3.909 0 40 JHAB COc1cccc(-c2csc(N3C[C@H](C(=O)OCC(=O)c4ccc(C)cc4)CC3=O)n2)c1 8384321 BAMKWQUPDAEMRB-GOSISDBHSA-N 450.516 3.906 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2C)c1 8721459 YMPMRBBRKHENGM-UHFFFAOYSA-N 491.539 3.950 0 40 JHAB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C 8740287 WVKNKNKVHAFAEV-JCFKMHHOSA-N 478.637 3.768 0 40 JHAB biogenic Cc1ccc(OCc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)s2)cc1 8938678 NRDZXXFMKHSHST-UHFFFAOYSA-N 489.594 3.625 0 40 JHAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 9054485 DUVKJRFCXFDMPF-CQSZACIVSA-N 488.411 3.887 0 40 JHAB CCCc1nnc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)n2C)s1 9302892 AACKPJZMYFBKAH-UHFFFAOYSA-N 458.613 3.808 0 40 JHAB COc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)c3ccccc3)c2cc1OC 9410546 WTVHETPAKYSPCD-UHFFFAOYSA-N 450.878 3.706 0 40 JHAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(F)cc3Cl)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9411050 ASHMJWHHXJSNIJ-IRXDYDNUSA-N 468.959 3.525 0 40 JHAB C[C@@H](Oc1ccccc1-c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9492129 NFAIDWIQKDDNFK-LJQANCHMSA-N 466.559 3.781 0 40 JHAB Cc1cc(N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1Br 9509489 IZFYNXQFZDFRCU-OAHLLOKOSA-N 466.401 3.981 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2sccc2[C@H]1c1ccccc1 9580799 LHWFVNBVVXJFEQ-HSZRJFAPSA-N 468.600 3.557 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)NC1CCCC1 9602891 ACALBNPYYNZKKC-UHFFFAOYSA-N 471.526 3.930 0 40 JHAB Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 9604124 XXFFGQAWJKEEKY-UHFFFAOYSA-N 486.663 3.906 0 40 JHAB O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 9665770 NSENQGPRLGCEKP-UHFFFAOYSA-N 475.888 3.840 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)Nc1ccc(N(C)C)cc1 9717052 XEQIIVKVCXTPGD-SFHVURJKSA-N 487.622 3.890 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc(-c2ccco2)n1C 9884870 KMSJPICZYUNCPT-UHFFFAOYSA-N 456.446 3.850 0 40 JHAB COc1ccc(-c2nc(C(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)cs2)cc1OC 9905669 VLEPXONLPXIXCK-UHFFFAOYSA-N 452.536 3.779 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccccc2C)c1 9907898 ILPHUJXVGGZPQX-UHFFFAOYSA-N 487.556 3.762 0 40 JHAB O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1ccccc1C(=O)OCC(=O)NC1CC1 9960040 UYUNFQLBHQIXRO-UHFFFAOYSA-N 496.614 3.736 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1 10155889 KCEMMDCAAMZJJC-UHFFFAOYSA-N 478.570 3.644 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br 10472495 TUKHLQOVEBTPBF-UHFFFAOYSA-N 455.736 3.886 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1 10733098 AROSPOOCLPOFPJ-UHFFFAOYSA-N 467.547 3.515 0 40 JHAB COc1ccc(C[C@H](NC(=O)CCn2c(=O)n(C)c3ccccc32)c2ccc(OC)cc2)cc1 11807516 GCQFZTILVQDUIR-QHCPKHFHSA-N 459.546 3.848 0 40 JHAB COCCn1c(SCC(=O)c2ccc(OC)cc2)nc2cc(C(=O)NCCC(C)C)ccc2c1=O 12415070 ZCGXWXZLABSUIE-UHFFFAOYSA-N 497.617 3.802 0 40 JHAB COc1ccc(N(C(=O)[C@@H]2CCC(=O)N2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12490636 KIGZHGCZELFPSX-UPVQGACJSA-N 467.541 3.636 0 40 JHAB CCOC(=O)[C@@H]1CCCCN1Cn1nc2n(CCC(C)C)c(=O)c3ccccc3n2c1=S 12522766 UQIQDVXXHFMKNQ-IBGZPJMESA-N 457.600 3.601 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nnc(Nc3cccc(Br)c3)s2)CC1 12642664 DDHSGGBDNVRPDC-UHFFFAOYSA-N 485.429 3.938 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 12703514 FPBPMQFDNMBISX-DEOSSOPVSA-N 488.548 3.976 0 40 JHAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC(C(=O)O)(c2ccccc2)CC1 12771526 XDKSLBUOXYCKNW-UHFFFAOYSA-N 453.498 3.644 0 40 JHAB CN(C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)[C@H]1CCc2ccccc21 12873710 OHIWSZNLLSOQEC-FCHUYYIVSA-N 476.602 3.869 0 40 JHAB CCCOc1c(Br)cc(C(=O)N(C)CC(=O)Nc2ccc(OC)cc2)cc1OC 13001192 TZYXYEMBPPREMW-UHFFFAOYSA-N 465.344 3.966 0 40 JHAB COc1cccc([C@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1 13030368 HUQCAMGCAFHQKD-AREMUKBSSA-N 489.576 3.965 0 40 JHAB O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCC2 13057815 QFLHJYXZVDYALY-GOSISDBHSA-N 453.626 3.522 0 40 JHAB CN(Cc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 13121350 YNDZPXPDPYJONF-UHFFFAOYSA-N 452.532 3.921 0 40 JHAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NCc1ccco1 13501984 HJUZWHWELQPTSO-UHFFFAOYSA-N 480.468 3.823 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507882 QPIYYDRVFDXFLQ-VWLOTQADSA-N 474.561 3.936 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1OC 13858157 ZJPDVWPZMHMYPW-UHFFFAOYSA-N 466.865 3.781 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)CC1 13898368 YXBMCKTVCBPVAM-UHFFFAOYSA-N 472.607 3.554 0 40 JHAB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)NCc2ccccc2)N(C)C1=S 13915351 MTXCTRPBMYCHHU-LDADJPATSA-N 488.407 3.564 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccc(Br)o2)c1 14095756 QABQFZWIPGGHSC-YRNVUSSQSA-N 457.346 3.733 0 40 JHAB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1cccc(I)c1 14269156 GTDJECSBKZPXGJ-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)cc1C 15019626 HLVKQVOVQCYPQK-UHFFFAOYSA-N 487.651 3.920 0 40 JHAB C[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)C[C@@H](C)O1 16046034 TVOQAFYYHGCGGG-IYBDPMFKSA-N 471.406 3.820 0 40 JHAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(F)cc3F)s2)cc1OC 16991906 VFZBHGBPMKSXQE-UHFFFAOYSA-N 461.490 3.711 0 40 JHAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=N1 17135926 MPBRUNUQZFNTFE-XPCGLTFESA-N 485.565 3.789 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1OC 20017857 BJRAITDXWOXDIW-HNNXBMFYSA-N 466.987 3.635 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1OC 20461092 RQPVLGJJOANCIP-CQSZACIVSA-N 452.960 3.633 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1Cl 20494315 CNCBNXNBQLZAET-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(CCc1ccc(OC)c(OC)c1)CO3 20648356 KZJBYJBIFUXKSE-UHFFFAOYSA-N 487.936 3.882 0 40 JHAB O=C(c1ccc(Br)cc1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884422 IRTZGAPCRBMJMM-UHFFFAOYSA-N 496.390 3.543 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 22431039 KSETWNYDBWLUJX-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB Cc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22929890 RZXWPXHEARHCTK-NDEPHWFRSA-N 496.615 3.860 0 40 JHAB COc1ccc(N[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 24832374 IEXVLZAGIWBAQP-RUZDIDTESA-N 495.601 3.816 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2)CC1 26109449 LHWMMSNUPWVHSL-SFHVURJKSA-N 496.460 3.884 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 26115056 BOBPOQYLMJHQJX-INIZCTEOSA-N 475.636 3.974 0 40 JHAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21 28206656 PUOVFSOKZYRUJG-UHFFFAOYSA-N 465.550 3.540 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2=O)c1C 29796405 JNCXURVNDLXBFS-QGZVFWFLSA-N 450.564 3.741 0 40 JHAB Cn1cnnc1-c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 31807923 KYZNGLDDTJCUPE-UHFFFAOYSA-N 451.483 3.674 0 40 JHAB Cc1cccc2c(=O)n(CC(=O)N3CCN(Cc4ccc(-c5ccccc5)s4)CC3)cnc12 31938420 CPNBPUBTSPTQPL-UHFFFAOYSA-N 458.587 3.778 0 40 JHAB COc1ccc(N(Cc2ccc(C(C)C)cc2)C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 32675904 RVUHKLNJZYSREL-QFIPXVFZSA-N 497.617 3.517 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1cccc(Br)c1 33737513 TYOXOYWYWYIPPQ-UHFFFAOYSA-N 455.374 3.709 0 40 JHAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N3[C@H]2CC(C)(C)C[C@]1(C)C2 36369718 VWPPQABJUJNTQG-CWVVSJDFSA-N 476.577 3.610 0 40 JHAB CCCn1c(-c2cccc(C)c2)nnc1S(=O)(=O)CC(=O)N[C@@H](C)c1ccc(F)cc1F 40152143 VHOZGUUUWGSSLM-HNNXBMFYSA-N 462.522 3.593 0 40 JHAB COCc1nn2c(nnc3c(=O)n(CCc4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40392140 ZZFDEOQVNVKALG-UHFFFAOYSA-N 459.481 3.643 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1 44792520 PXMGLNPXILWSHU-UHFFFAOYSA-N 471.604 3.502 0 40 JHAB CC[C@@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(S(N)(=O)=O)cc1 49005113 KRXBEMWLDQRXRR-QGZVFWFLSA-N 453.568 3.734 0 40 JHAB CCN(CC)CCOc1ccccc1NC(=O)NC[C@H](O)COc1cccc(C(F)(F)F)c1 58293203 FIEJEXLNXHYFCH-SFHVURJKSA-N 469.504 3.987 0 40 JHAB Cc1sc(=O)n(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1-c1ccc(F)cc1 58434360 TXIUTDPMNRTARA-VMPITWQZSA-N 451.567 3.882 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986257 UPDDZEZVFGFVCZ-HSZRJFAPSA-N 468.531 3.689 0 40 JHAB O=C(CCS(=O)(=O)C1CCCC1)Nc1ccc(Br)c(I)c1 95348993 JYOHAMGWTZPKCX-UHFFFAOYSA-N 486.169 3.740 0 40 JHAB CS/C=C/C=C/C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C 95925380 AUMSQMZYXMBBFZ-MXMMXAMCSA-N 477.590 3.505 0 40 JHAB Cc1ccc(CN2CCN(C(=O)C34C[C@H]5C[C@H](C3)CC(n3cnc(Br)n3)(C5)C4)CC2)cc1 102572530 XODWKPVNCFRBRT-AGYDLCDTSA-N 498.469 3.989 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 113626854 JGRMHWRXZBWXNM-ROUUACIJSA-N 450.516 3.660 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O)N1CCCC1 205875879 CWVLXDXRPDHIKI-LTGZKZEYSA-N 452.532 3.803 0 40 JHAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 218671113 QKKZJRGUJBBEID-BBTUJRGHSA-N 454.951 3.641 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3cc(Br)ccc32)C1 222547559 DOCIZUYOJQXJGW-QGZVFWFLSA-N 493.423 3.756 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 222604067 FAFBWXACLSMWMI-NTKDMRAZSA-N 456.583 3.847 0 40 JHAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCCC1 222685915 BAHJNMHQSSWXCM-SFHVURJKSA-N 458.580 3.822 0 40 JHAB O=C(NCCSC1CCCC1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 222825675 JEWNMLSRKDOPLP-JOCHJYFZSA-N 460.621 3.576 0 40 JHAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223145566 IIIHPGJQJLPYSJ-RUZDIDTESA-N 480.992 3.858 0 40 JHAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)o1 223200944 YFMKRIWHIOVXQJ-RPWUZVMVSA-N 492.601 3.735 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 224624293 FSLPAKGVWZYIQB-UHFFFAOYSA-N 478.621 3.634 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(OC)c1)S(C)(=O)=O 224691063 ODJXKFODXZAJSC-XMMPIXPASA-N 473.639 3.542 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1nnc(SC(C)C)s1)CN2S(=O)(=O)c1ccccc1 224777854 AQAILZMSQZIMHF-SFHVURJKSA-N 490.632 3.942 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1)c1ccc(Cl)cc1 224791934 OXSGQZGBWWRVSZ-UHFFFAOYSA-N 464.031 3.798 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 224912594 NVOWJDUHLNVKGE-LJQANCHMSA-N 492.985 3.602 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225707371 WGUJLPMBRSJLOY-NRFANRHFSA-N 494.057 3.746 0 40 JHAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCC2)cc(N2CCc3ccccc3C2)n1 226011871 XHQAQQSIGALMDA-UHFFFAOYSA-N 488.617 3.855 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 226404451 FCIJWTDTDAOLCX-BCPXATISSA-N 458.514 3.868 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 245229909 IGDYNVPJCWRFIT-KTIHBUSBSA-N 456.564 3.699 0 40 JHAB O=C(C[C@H]1CN(C(=O)Cc2c(F)cccc2Cl)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257252491 JUZLKYZCUKWLSG-MBSDFSHPSA-N 474.960 3.567 0 40 JHAB O=C1CCCN1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257259753 KZVNJPOCOXNHGC-SANMLTNESA-N 490.044 3.743 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260766006 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KUPRMENHCHVIHK-AREMUKBSSA-N 450.583 3.775 0 40 JHAB C[C@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)C1 913380 UAZRVOTWRZTYOK-QMHKHESXSA-N 464.570 3.612 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1OC 919914 NBLGKIWGOWTTSO-CHWSQXEVSA-N 471.501 3.908 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)o2)cc1 922223 CCCRNSSDBCPJSN-UHFFFAOYSA-N 489.623 3.564 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccc(Cl)cc1 950516 URDZUIXYBCYIJY-UHFFFAOYSA-N 462.889 3.974 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 2657183 VAZWCXLNMNPIGE-UHFFFAOYSA-N 463.921 3.902 0 40 JHAB O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)nn2)cc1 2768275 CVPKQUVAOVXLIC-UHFFFAOYSA-N 466.744 3.907 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1 3272043 GATGZGUVQUXTQL-UHFFFAOYSA-N 489.598 3.968 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c(OC)c1OC 3323689 GNSZRHSSPLALJA-UHFFFAOYSA-N 481.501 3.947 0 40 JHAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1SCc1ccco1 4259318 ZWNDTABHZQBYDK-DOIPELPJSA-N 479.518 3.668 0 40 JHAB biogenic,in-vitro COCCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nc2sc3c(c2c1=O)CCC3 6904615 DQVPNWKTNXUKBD-UHFFFAOYSA-N 487.603 3.501 0 40 JHAB C[C@H](CCc1ccco1)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8745440 GGQDPWRJHVXUFG-MRXNPFEDSA-N 456.520 3.603 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1cccc(OC)c1OC 8994409 OSSLOGGSXDQMKW-GOSISDBHSA-N 465.487 3.729 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccccc1Oc1ccccc1 9056424 CFOLHYUEIRZRPJ-UHFFFAOYSA-N 497.573 3.559 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 9209260 UEGYEGNIQVSGEM-UHFFFAOYSA-N 460.527 3.599 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1 9354688 KXSXKYJXWQAVEY-UHFFFAOYSA-N 489.619 3.654 0 40 JHAB Cc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 9409945 XJWLIFYHHJHTBY-FQEVSTJZSA-N 457.523 3.989 0 40 JHAB O=C(COc1ccccc1F)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9468000 FNARSWQFRREXHI-UHFFFAOYSA-N 472.494 3.805 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1coc3cc4c(cc13)CCC4)n2CCC 9492940 GFRPDNAQXFFFGW-UHFFFAOYSA-N 478.549 3.617 0 40 JHAB Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc4ccccc34)[nH]c2=O)cc1 9518124 JHQSMXXAHMMIPL-UHFFFAOYSA-N 459.531 3.797 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1OC 9631709 GQQZGLFJXGZRPG-UHFFFAOYSA-N 453.568 3.541 0 40 JHAB O=C(CSc1nnc(-c2cccs2)o1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 9662640 WZTLCSWEWKSWPB-GDNBJRDFSA-N 490.563 3.882 0 40 JHAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9723337 GYERMJMWVBARCC-MHZLTWQESA-N 488.519 3.552 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 9847377 QPNVLZTZAQRBMY-UHFFFAOYSA-N 478.622 3.825 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 9963758 KDOZETQAWIGTFD-KBPBESRZSA-N 470.620 3.898 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccsc23)C1 9969981 WBKUZKJLUNXQLR-INIZCTEOSA-N 499.618 3.568 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nc(=O)cc(N)n3-c3cccc(C)c3)n2)cc1 10059020 XLLWRXJWNVONJL-UHFFFAOYSA-N 479.587 3.986 0 40 JHAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)cc1OC 10841347 VFLYLWYFELGSFR-QAPCUYQASA-N 474.579 3.798 0 40 JHAB O=C(COC(=O)c1cc(Br)ccc1Cl)Nc1cccc(C(=O)NC2CC2)c1 10866930 RPBPCAUKEOCXBF-UHFFFAOYSA-N 451.704 3.790 0 40 JHAB C[C@H](OC(=O)CCCN(C)S(=O)(=O)c1cccs1)C(=O)C12CC3CC(CC(C3)C1)C2 11032984 OWMCNXFXWUTJCZ-BZSISCHUSA-N 453.626 3.866 0 40 JHAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12486444 GWLPHGRVPCMYDJ-XUZZJYLKSA-N 495.963 3.733 0 40 JHAB COCCOc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c(C(=O)O)cc1OC 12526096 RSGKOGLKZBVPOC-UHFFFAOYSA-N 457.504 3.886 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)N(C)C 12605202 HNZFUCSQFNYYKY-QHCPKHFHSA-N 467.591 3.837 0 40 JHAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCCCCC1 12749333 IXZHWRVFRLDORJ-LJQANCHMSA-N 478.655 3.719 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 12774337 QSGISXJMTHVDDY-UHFFFAOYSA-N 483.634 3.697 0 40 JHAB CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N(C)C)cc1 12789821 QXJOCBXWOAPPJF-VWLOTQADSA-N 471.667 3.686 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 12803775 IYZDMPPGIHRTFZ-UHFFFAOYSA-N 476.430 3.800 0 40 JHAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12817223 MTFPLMBPWWBNJZ-UHFFFAOYSA-N 452.532 3.650 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13074566 PWIKVWUICIDXFD-DENIHFKCSA-N 495.601 3.510 0 40 JHAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc2c(c1)OCCO2 13121500 KGJXVNWRJZIWDJ-OAQYLSRUSA-N 469.519 3.842 0 40 JHAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)NN1C(=O)NC2(CCCCC2)C1=O 13149962 DHEFCVJBPKCKSU-UHFFFAOYSA-N 491.982 3.983 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500563 XDHVXANRYYPIJV-QFIPXVFZSA-N 454.619 3.858 0 40 JHAB COc1ccc(CCNC(=O)C(=O)Nc2nc(-c3c(C)n(C)c4ccccc34)cs2)cc1OC 13549597 OOJFFICAWNKQGJ-UHFFFAOYSA-N 478.574 3.925 0 40 JHAB O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 13610044 FATVDDIIFYNIIE-UHFFFAOYSA-N 479.577 3.930 0 40 JHAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N1CCN(C(=O)c2ccco2)CC1 13625541 ZDUFOGXOLDWTBE-VQIMIIECSA-N 473.455 3.735 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N[C@H](C)CCc4ccccc4)CC3)CC2=O)cc1 13844530 JIEPEAGDYQLFQV-QPPBQGQZSA-N 461.606 3.724 0 40 JHAB O=C(N[C@@H]1CCSc2ccc(F)cc21)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 14244110 HSUODVIKGIJREA-LJQANCHMSA-N 470.538 3.858 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(C)=O)cc2)cc1Cl 16692374 IXJLUYDBFWEDAG-UHFFFAOYSA-N 450.973 3.698 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cc1 16966081 DLRUXPJQDDQZSH-UHFFFAOYSA-N 493.585 3.730 0 40 JHAB O=C(CCC1CCCCC1)NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21 17156151 ZEFJXPXQDVODCG-UHFFFAOYSA-N 479.604 3.769 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)n2)c(OC)c1 23444630 ZGWTVSCTXNCLRE-UHFFFAOYSA-N 459.911 3.845 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NCc1ccccc1CN1CCOCC1 24758150 MPSBQZBXRFHQJW-UHFFFAOYSA-N 481.597 3.660 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCN(Cc2ccc(F)cc2)CC1 24992875 MNTQOZXNXDZVGH-UHFFFAOYSA-N 467.566 3.975 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCCCCC1 26119831 NKIABVSIBZMIGD-UHFFFAOYSA-N 473.664 3.936 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1C 27530823 UOXBUSVMYZOXKB-UHFFFAOYSA-N 456.395 3.555 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1 32522349 AQZRFTLIIHLKNK-CQSZACIVSA-N 452.960 3.633 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)Nc2ccc(-n3cnnn3)cc2)cc1 32675916 DIGLQZLQNFWLKU-RUZDIDTESA-N 495.543 3.768 0 40 JHAB CN(C(=O)CN1CCC(OCc2ccccc2)CC1)c1ccccc1C(=O)NCc1ccco1 32851172 GWWVFRXJRWRLLY-UHFFFAOYSA-N 461.562 3.854 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)cc2)C1 32854735 JKMHGHWDRKIIOD-INIZCTEOSA-N 478.998 3.504 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 34853877 OSKHFSKEEKOHNK-UHFFFAOYSA-N 484.574 3.850 0 40 JHAB COc1cc(OC)cc([C@H]2[C@@H](Oc3cc(C)ccc3C)C(=O)N2CCCCN2CCOCC2)c1 48237025 OSAZOKCTJUPATA-IZZNHLLZSA-N 468.594 3.764 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491964 SSIQXMPAXJTKGE-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(Cl)cc3)c2=O)c1 57492670 HREMGVDCFSBJAT-UHFFFAOYSA-N 467.978 3.843 0 40 JHAB CCN(C(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O)c1ccccc1 57494775 KDKLKHAMSDOANW-UHFFFAOYSA-N 454.490 3.575 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1C 64985917 JMDOBQHXCVJHNS-XMMPIXPASA-N 494.569 3.993 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1F)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C 67189953 UMZAGWXOVGMAJB-IBGZPJMESA-N 466.542 3.610 0 40 JHAB Cc1cc2nc(SCC(=O)NCc3cccc(Br)c3)n(CC(C)C)c(=O)c2[nH]1 67319704 UKMZSMMNNBFOFB-UHFFFAOYSA-N 463.401 3.860 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nc2ccsc2c1=O 67689852 GNJJMKLBHIFTBV-UHFFFAOYSA-N 468.398 3.906 0 40 JHAB 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 101284665 VBUGPBVEQPTLFX-PNELVKNPSA-N 469.379 4.000 0 40 JHAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 101491346 NSJBUNBJUSCWAB-BXXSPATCSA-N 464.949 3.835 0 40 JHAB C[C@H](C(=O)NCc1ccncc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222880873 CMCWFCIXPSFTMQ-QGZVFWFLSA-N 455.917 3.987 0 40 JHAB CC(C)Sc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)s1 223737584 VYUZQSSJUCAWCJ-UHFFFAOYSA-N 475.061 3.873 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224130173 IZVBVSUWKAIEAG-DEOSSOPVSA-N 499.677 3.936 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 224537402 MVHKUMQVYLPDLS-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)CC1 224970802 BESZMIZWPRMMJB-UHFFFAOYSA-N 477.030 3.519 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225523806 ISBMEETXRYWKMM-IBGZPJMESA-N 494.057 3.665 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)c1 257272922 NEKJDYQSABIFOG-HXUWFJFHSA-N 462.546 3.765 0 40 JHAB Cc1ncccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257281041 ONJUMZXIBIAFOM-UHFFFAOYSA-N 471.985 3.594 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 261058238 NHKIKWCXLHPQJV-SJORKVTESA-N 498.020 3.577 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)c1 408555374 WWTAHCGLTBAXND-CQSZACIVSA-N 483.384 3.506 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408660406 LFNRTMLDHIFWHZ-QWRPJWBDSA-N 494.547 3.740 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1)Nc1ccc(Br)cc1Cl 408663424 YDOVLZZLAHSLMZ-GFCCVEGCSA-N 457.752 3.765 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)Nc1ccc(Br)cc1 408663590 QAZAOSODDCMQMW-OALUTQOASA-N 485.334 3.924 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@H]1c1ccccc1 408729611 BOMIEMLQZQJTKB-LVSKKATPSA-N 483.387 3.670 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 408836824 WAISTMFKLBFZNL-QFXGEWDLSA-N 479.602 3.546 0 40 JHAB Cc1ccccc1CC(=O)N1CCN(CC(=O)N2Cc3ccccc3[C@@H](c3ccccc3)C2)CC1 1615055709 PJWOQYVWVSXZIE-MUUNZHRXSA-N 467.613 3.856 0 40 JHAB CC(C)n1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 932513 ZPYMIOPVDRKIGX-UHFFFAOYSA-N 475.659 3.601 0 40 JHAB O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O)C1CCCCC1 1064441 ZSTQIQZFCZVEEE-WTGUMLROSA-N 494.419 3.572 0 40 JHAB O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2149567 VEKLKEOHWPSIMO-QTEQDKRBSA-N 490.991 3.880 0 40 JHAB biogenic CN(C)S(=O)(=O)c1ccc(C(=O)OC(COc2ccccc2)COc2ccccc2)cc1 2617452 KCCYHYHDNAVYGA-UHFFFAOYSA-N 455.532 3.620 0 40 JHAB COc1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2OC)cc1OC 3583458 CSAWRISKTHUDGV-UHFFFAOYSA-N 496.541 3.525 0 40 JHAB CCOC(=O)C[C@@H](NS(=O)(=O)c1cc(Cl)c(OC)cc1Cl)c1ccc(OC)cc1 3623153 SIGHSYVLPMUNOU-MRXNPFEDSA-N 462.351 3.983 0 40 JHAB CCOC(=O)[C@H](Cc1ccc(OC)c(OC)c1)[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)OCC 5121316 TVADNSHPOHAXAN-WOJBJXKFSA-N 474.550 3.865 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCCCCC3)cc2c1 6197039 KPTNLVGHQRVLJM-XMMPIXPASA-N 458.566 3.927 0 40 JHAB O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1F 6577004 ZGVSKEOGGRKDEK-UHFFFAOYSA-N 468.554 3.712 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1 8676995 JGLLOSYOCRBRQB-HSZRJFAPSA-N 480.590 3.685 0 40 JHAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 8718203 NUGNIUCPANPEMB-UHFFFAOYSA-N 498.914 3.691 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)[C@H](C)Cc2cccs2)cc1 8718726 ZWLBZRGXSOVQRZ-GOSISDBHSA-N 469.607 3.971 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc1 8734462 WMNGSYYPEJZMOM-UHFFFAOYSA-N 488.591 3.651 0 40 JHAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n[nH]2)c1 8845591 RPNHVGGWODGLLT-UHFFFAOYSA-N 454.552 3.826 0 40 JHAB CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)c1ccc(OC)cc1 8868253 BHHREFFGHRFMNW-HNNXBMFYSA-N 462.351 3.983 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCC(=O)c1ccc2c(c1)OCCCO2 8924984 XTKVTDCAWSMJSY-UHFFFAOYSA-N 475.339 3.637 0 40 JHAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)OC)n(-c4ccc(OC)cc4)c(=O)c23)CO1 9057643 BYRZLZXATIFSOQ-JOCHJYFZSA-N 460.577 3.962 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)C[C@@H](C)O1 9111754 MAHJMJGRLHBKEO-RTBURBONSA-N 457.596 3.727 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)s1 9367040 HLWBBNKCMLCNGM-UHFFFAOYSA-N 460.488 3.700 0 40 JHAB CCn1c(SCC(=O)OCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccc(Cl)cc1 9464794 BCSPWQXPVAFMQC-UHFFFAOYSA-N 471.970 3.987 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)ccc1Cl 9506750 DJCGDYRLGSBITN-UHFFFAOYSA-N 485.002 3.968 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2=O)cc1 9509639 SBAKCHXQPKEKMD-KRWDZBQOSA-N 461.484 3.806 0 40 JHAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c1 9518953 BJDNLTGWXCEVIA-UHFFFAOYSA-N 480.366 3.558 0 40 JHAB COc1ccc(Nc2nc(COC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cs2)cc1 9725986 ADHVKCVOQODZPO-UHFFFAOYSA-N 453.929 3.553 0 40 JHAB CCOc1ccc(NC(SCC(=O)Nc2c(C)cccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973658 PHHXJZLGFWHYRZ-UHFFFAOYSA-N 496.589 3.748 0 40 JHAB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1 9973878 HKRJNGDDZWTREA-XZOQPEGZSA-N 491.496 3.786 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 10209686 AYFNYZLYHVVVIU-OAHLLOKOSA-N 460.577 3.753 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3CCc4ccccc4C3)n2Cc2ccco2)CC1 11780307 VVDIUKJLJVEENA-UHFFFAOYSA-N 451.596 3.833 0 40 JHAB O=C1c2cccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C(=O)N1CCc1cccc(F)c1 11791296 MPDZPVHVSNXJJI-UHFFFAOYSA-N 487.531 3.715 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12377488 ZMYCQTTWYWEROR-UHFFFAOYSA-N 483.615 3.962 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1cccnc1)[C@H](C(=O)NC1CCCCC1)c1cccs1 12492913 YEPYFESQAWKESU-QHCPKHFHSA-N 472.611 3.527 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12533678 PFHMBTXQMNHILS-UHFFFAOYSA-N 483.550 3.863 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)NCCOc1ccc(Cl)cc1 12633421 FSMOGAKWFUWEKD-UHFFFAOYSA-N 484.043 3.587 0 40 JHAB NC(=O)[C@H]1CC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)=NN1c1ccccc1 12754421 GSDYZIXUQPXMNF-QGZVFWFLSA-N 470.352 3.631 0 40 JHAB Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 12796696 XUHPTZFZBFLQQA-UHFFFAOYSA-N 450.560 3.863 0 40 JHAB C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cccc2ccccc12 12866934 FMRANPWHGDSRGM-QGZVFWFLSA-N 454.548 3.547 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Br)c1cc2ccccc2o1 12867603 QIPXIQXHQMANTK-LBPRGKRZSA-N 451.342 3.937 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 12883075 DEJFVOQEIDEEMC-ZDUSSCGKSA-N 462.373 3.868 0 40 JHAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 12974967 WHGDBRHWBVJLIT-UHFFFAOYSA-N 450.366 3.934 0 40 JHAB O=S(=O)(/C=C/c1ccccc1)N1CCN(C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1 13133760 DCNTZTDSAPGLGQ-BHAFLUAZSA-N 492.641 3.772 0 40 JHAB Cc1nc2c3ccccc3nc(SCC(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)n2n1 13230076 AISSICNXRLQFSS-UHFFFAOYSA-N 484.988 3.815 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(CC)ccc2[nH]c1=O 13498454 KIHZBKXNRULTHI-XMMPIXPASA-N 492.580 3.633 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cccc(OC)c1OC)N1CCN(c2ccccc2F)CC1 13504193 HPRPLOVQARJKBC-QFIPXVFZSA-N 468.577 3.886 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13506731 SPSFQMSOVWRXKE-HSZRJFAPSA-N 481.574 3.913 0 40 JHAB COc1ccc([C@H]2CC(=O)c3cnc4[nH]n(-c5nc6ccccc6o5)c(=O)c4c3C2)c(OC)c1 13639653 AGWMUJXIZTXWAQ-CYBMUJFWSA-N 456.458 3.785 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 13670002 CCXSLKYWZZIESV-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1 13712819 BBJWBRFUUVRNRJ-YWZLYKJASA-N 450.516 3.865 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(CCC(N)=O)n1C1CC1 14241641 WXLHALBQVFWOON-UHFFFAOYSA-N 499.618 3.667 0 40 JHAB COC(=O)c1cc2ccccc2cc1OC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 14603809 LSGMMJKZZNFXKL-UHFFFAOYSA-N 483.542 3.641 0 40 JHAB Cc1occc1C(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14634152 GUDQTLFTCFTTOI-CQSZACIVSA-N 454.932 3.600 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C)N1C(=O)COc2ccccc21 15019025 SOUZFNQHYUUKIL-LBPRGKRZSA-N 475.933 3.825 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 15020351 QTIIEFWOHVLDPE-RTBURBONSA-N 469.607 3.946 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 15898193 ZXHQGRKKXJXGCR-OAHLLOKOSA-N 452.960 3.929 0 40 JHAB Cc1cc(C(=O)COC(=O)CCNC(=O)CCC(=O)c2cccs2)c(C)n1CC(F)(F)F 16046794 MRSDONMYBHRWEY-UHFFFAOYSA-N 472.485 3.624 0 40 JHAB Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2cc1C 17025711 HPLPKCMXYMBAJQ-HOTGVXAUSA-N 459.593 3.963 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCc2ccccc2C1)OCO3 19375348 IRVSRUCJTWOALJ-VWLOTQADSA-N 484.560 3.896 0 40 JHAB O=C(N[C@H]1CCCc2ccccc21)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008341 MGWSRNTWCGLRRA-ZEQRLZLVSA-N 452.551 3.909 0 40 JHAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3cccc(C)c3)cc(=O)n21 21797321 FXJIHBCLJYJJDL-UHFFFAOYSA-N 463.563 3.919 0 40 JHAB COCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 22090208 CGZVWVORPLJNCV-UHFFFAOYSA-N 474.348 3.505 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(F)cc1 22539778 XVHALVPFOIHUDH-CQSZACIVSA-N 469.376 3.866 0 40 JHAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)CC1 22610310 IUDSQYMBKKXNJW-LBPRGKRZSA-N 483.878 3.743 0 40 JHAB Cc1ccc(NC(=O)CCn2c(=O)n(C)c3ccccc32)cc1S(=O)(=O)Nc1ccccc1F 22744229 PUKULYDSNARTFM-UHFFFAOYSA-N 482.537 3.617 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 22851669 KIDHZGWVUJOHFF-HSZRJFAPSA-N 497.592 3.705 0 40 JHAB CNC(=O)[C@H]1CN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)c2ccccc2O1 23174904 FMMKGNFZLGBUQR-GOSISDBHSA-N 472.364 3.655 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nccn2-c2ccc(Br)cc2)C1 24976173 KTXTWTGOOFTDOR-AWEZNQCLSA-N 452.374 3.529 0 40 JHAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 25605208 JKGLPGLXTJCBGJ-QFIPXVFZSA-N 459.575 3.799 0 40 JHAB O=C(c1cc(Br)ccc1F)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 27286507 MWBZSFLIDAABQT-CQSZACIVSA-N 460.303 3.646 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)NCc3cccnc3)c(Cl)cc2Cl)cc1 29005604 ZFRNIPNDLHQTGO-UHFFFAOYSA-N 494.400 3.848 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1 32493549 QFQWBNNBFYPQRJ-NQIIRXRSSA-N 454.933 3.971 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32639682 BJANRQFFOXJSHR-FUHWJXTLSA-N 452.985 3.632 0 40 JHAB CN1CCC2(CC1)C[C@H](NC(=O)CCC(=O)N1CCC(c3ccccc3)=N1)c1ccccc1O2 32676309 YRKUMTWRNNSGJB-QHCPKHFHSA-N 460.578 3.508 0 40 JHAB O=C(CNC(=O)c1ccc2ccccc2c1)OCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 32858261 SZDLLLWBGCEIIK-OAQYLSRUSA-N 471.469 3.677 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1 33300627 GTNQPPTXXIMUHU-UHFFFAOYSA-N 472.520 3.697 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)CC1 35362506 GWTXKMNQUQEYTB-IBGZPJMESA-N 484.622 3.508 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1 35485290 HFJAWQAOGQPIPI-UIOOFZCWSA-N 468.557 3.557 0 40 JHAB biogenic CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 35535504 PUSBRGIEWYJAKU-ATZDWAIDSA-N 459.992 3.508 0 40 JHAB O=C(Cn1c(=O)oc2ccccc21)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1 36707083 DIAZKUIZVFIINN-UHFFFAOYSA-N 486.981 3.613 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1 38753913 UUJQOZYSXOJZHV-INIZCTEOSA-N 465.413 3.868 0 40 JHAB CC(C)c1nnc(SCCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1Cc1ccco1 40025095 KFSFWXYFEHOWFF-UHFFFAOYSA-N 471.539 3.645 0 40 JHAB CCn1c(CN(C)[C@@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 58170550 ZHDXFQOIIIIPLP-HSZRJFAPSA-N 468.623 3.587 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CCc3ccccc3N2C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1 62606766 GFEJJRRNETVZLV-QHCPKHFHSA-N 488.588 3.878 0 40 JHAB Cc1cc2nc(SCC(=O)NCCc3ccc(Cl)cc3)n(Cc3ccco3)c(=O)c2[nH]1 67236439 HRWZLRJUATYGGK-UHFFFAOYSA-N 456.955 3.779 0 40 JHAB Cc1ccc(C)c(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1 67317538 IYWGNSXBWATNJQ-UHFFFAOYSA-N 462.472 3.914 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)NCc1ccnc(OC2CCCC2)c1 69949254 UHZSIMMEEFLVPF-UHFFFAOYSA-N 453.564 3.541 0 40 JHAB O=C1C[C@H](NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1Cc1ccccc1 100210537 DSSHOGYJNLUBJJ-SFHVURJKSA-N 466.891 3.640 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(-c3ccc(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 100517947 AFXJSRMXIYMRBN-HPKJSVKXSA-N 476.532 3.977 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 108167927 RBJMPAFWEDXUTA-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB COC(=O)[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118928456 JCWFWRFSLXZQBP-KCDUWXATSA-N 462.583 3.861 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2 222706664 FQJPOBGZTAVTMK-MRXNPFEDSA-N 478.998 3.530 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223206329 WTWWEDJRCOISEG-IBGZPJMESA-N 494.057 3.748 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 223481612 DYIOXNHLVJAFAS-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498735 BBPCPCGKOSIHNN-DEOSSOPVSA-N 454.929 3.900 0 40 JHAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cccc(OC)c1)S(C)(=O)=O 223632995 JGSYTLOFJRGYDL-HSZRJFAPSA-N 456.564 3.588 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)cc1 223643254 SUAKXSMGKHHADO-UHFFFAOYSA-N 474.380 3.840 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccc(C)c(C)c1)O2 224493960 BHZFLWCSRZTAPR-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225146860 YYVJWWDHGSRCHW-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225197636 CELOHVIONQVLQO-UHFFFAOYSA-N 480.999 3.754 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)cc1OCC 225698638 SYIPUSDYHFURLL-CQSZACIVSA-N 450.582 3.920 0 40 JHAB COCCOc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cn1 225918804 CXQFIVAZGOWTJX-UHFFFAOYSA-N 451.317 3.560 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 226020243 IVLWLZKZDHBOFB-LBPRGKRZSA-N 457.777 3.701 0 40 JHAB O=C(NCCNc1ccnc2cc(Cl)ccc12)C1CCN(S(=O)(=O)c2ccccc2)CC1 226072088 OHDQPMMFUVSOPS-UHFFFAOYSA-N 472.998 3.517 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 226403154 RYIVNMWRLJRPKY-PNQHUFSXSA-N 460.530 3.879 0 40 JHAB Cc1nn(C)c(C)c1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257207442 BHTDSULGYXVMGS-IGKIAQTJSA-N 488.632 3.924 0 40 JHAB COc1ccc([C@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CCN2C(C)=O)cc1 257215844 CRXFINWKZFKAFK-XMMPIXPASA-N 460.534 3.888 0 40 JHAB CC(C)c1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)on1 257314486 UXFGJBMENLRPEI-UWJYYQICSA-N 475.973 3.610 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccccc3OC)Oc3ccc(C)cc32)cc1 260793406 JFESAHDAJARADC-AVRWGWEMSA-N 496.585 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)Cc2ccccc2)cc1OC 260830853 UMWWMPMIQAFTOR-LJQANCHMSA-N 480.586 3.873 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 261086832 SKBYSMAUSCSJIQ-QUCCMNQESA-N 491.629 3.541 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1OC 408608448 LPZDMAQSCGAANF-INIZCTEOSA-N 462.568 3.721 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1 408614356 BGOLHCDFQPDMTD-IBGZPJMESA-N 461.518 3.529 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 408616622 HHDFONVQYNTWHE-LJQANCHMSA-N 457.596 3.804 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccccc1 408629645 FOIVKTPDCCCGHJ-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB CCn1c(S/C(=C\c2cc(OC)c(O)c(OC)c2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408633415 MWNHGPGCRRSTTA-OCKHKDLRSA-N 487.534 3.923 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1 408660321 NQMGQLDJVKTOAG-VUEDXXQZSA-N 452.894 3.671 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408667057 PZYMUWNADPJLPJ-JQYFYYESSA-N 488.540 3.745 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@H]21 408667380 SUJAFCWHSKOJNN-RFVSGWPVSA-N 452.894 3.837 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)C2=O)c1 409099460 SRDZLOKVWKFLNC-PXLXIMEGSA-N 484.512 3.544 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409127493 MWGGJZGFCXGKLZ-KRWDZBQOSA-N 458.613 3.921 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1Br 409135568 RGZFWEWWPHWIGB-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OC(C)=O 409159573 NSAPVOGOWFJPTQ-UDWIEESQSA-N 454.504 3.994 0 40 JHAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC1CCCCC1 409161896 BRWCEKLZPIIPCV-UHFFFAOYSA-N 487.670 3.966 0 40 JHAB Cc1cccc(-c2nnc(-c3ccc(C(=O)NCc4ccc([C@@]5(C)NC(=O)NC5=O)cc4)cc3)o2)c1 523552785 XBZNJEDYQVRCKE-HHHXNRCGSA-N 481.512 3.697 0 40 JHAB CSCC[C@@H](NC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O)c1nc2ccccc2[nH]1 575443326 STXJRDLZRUAPEX-FXAWDEMLSA-N 454.596 3.745 0 40 JHAB O=C(c1cccc(OCCN2CCCC2)c1)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 585183562 UODOMWSTTQWXDY-HSZRJFAPSA-N 463.557 3.987 0 40 JHAB COc1ccc2sc(N3CC(C(=O)N4CCN(c5ccc(C(F)(F)F)cn5)CC4)C3)nc2c1 585251231 MPTFCZQNTYVVOS-UHFFFAOYSA-N 477.512 3.504 0 40 JHAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1OCCn1cccn1 585271125 JSCMLYYZLMXSKM-AREMUKBSSA-N 469.557 3.906 0 40 JHAB O=C(CN1CCc2ccccc2C1)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 643556192 HMPLWTAFUUQIQF-UHFFFAOYSA-N 489.660 3.965 0 40 JHAB CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584790 SQNBDEWTVMKJAC-RUZDIDTESA-N 477.653 3.996 0 40 JHAB COc1ccccc1C(=O)N1CC2(CO[C@H]3c4cccc(OC)c4O[C@](C)(CCC(=O)O)[C@@H]3C2)C1 2037854322 LPTIETXXGPYUPV-FRPAHBMMSA-N 481.545 3.940 0 40 JHAB COCCN1C(=O)N[C@@H](c2ccc(F)c(Br)c2)C(C(=O)Nc2cc(C)on2)=C1C 11202428 XQZZCSRAIGDFSE-KRWDZBQOSA-N 467.295 3.510 0 40 JHAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1)NC1CCCCC1 887404 PHELFAYFQGGQTN-UHFFFAOYSA-N 492.527 3.903 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1 902319 ZLDRQBNNQMVUOB-UHFFFAOYSA-N 458.565 3.560 0 40 JHAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)Nc1ccccc1N1CCOCC1 928798 DIUWTGTWKONTEB-UHFFFAOYSA-N 491.573 3.859 0 40 JHAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 8861265 YYRRECMLSKHNOV-HXUWFJFHSA-N 474.652 3.585 0 40 JHAB Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 1372800 PSYYEEIEJRLWCJ-UHFFFAOYSA-N 482.953 3.741 0 40 JHAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)ccc21 100855986 INMFCVRFBBMTFB-UHFFFAOYSA-N 459.506 3.962 0 40 JHAB CSCC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCN(Cc2ccccc2)CC1 20745349 RRMMDBMINIMIDG-NRFANRHFSA-N 451.592 3.629 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)cc1 36828353 HBAGIKSQNBPGGX-UHFFFAOYSA-N 488.591 3.553 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1 10314220 FVNHNIVYLRXDJQ-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2ccccc2OC)cc1 10448003 NOMUMSCRBPJKME-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB CSc1ccccc1NC(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 32747279 RGDTVZLJCZWPBS-MRXNPFEDSA-N 498.674 3.776 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)CCOc2ccccc21 32744484 PGKPBXXIPBEELK-UHFFFAOYSA-N 475.501 3.710 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)c2)no1 102539628 BPORHPCNZDOWCT-BWAGFHJFSA-N 487.512 3.852 0 40 JHAB COc1ccc(-c2noc(CSc3nnc(-c4ccc(OC(F)F)cc4)n3N)n2)c(OC)c1 9594499 KWVPASQRTJOMLK-UHFFFAOYSA-N 476.465 3.620 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 33326556 XKUKXWBNSSGEOG-IBGZPJMESA-N 453.582 3.998 0 40 JHAB CCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCC(=O)NC(C)(C)C 679387 XNGCTLPSQWYQRS-UHFFFAOYSA-N 482.625 3.659 0 40 JHAB CCOC(=O)N1CCc2c(sc3nc(SCC(C)=O)n(Cc4ccccc4)c(=O)c23)C1 642604 NGLZRGJUZDDMTE-UHFFFAOYSA-N 457.577 3.702 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccs1 631765 LFPUOKKXHRZVNH-XYMPBJBSSA-N 465.383 3.777 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 101343309 NVXIQRPWPCLIEH-XCBFCAQUSA-N 457.917 3.924 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OS(=O)(=O)c3ccc(Cl)nc3)cc2)c1 23862314 VKQXQCIUDUQUAY-UHFFFAOYSA-N 466.968 3.945 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1 24528477 BHAGOAWULGMJJZ-UHFFFAOYSA-N 481.604 3.815 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nc3c(Oc4ccc(C)cc4)nc4ccccc4n3c2=O)c1 35424754 BPWLDHVWCYEJRW-UHFFFAOYSA-N 497.511 3.960 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21 57473289 MWJRRBHUTYHDLB-IBGZPJMESA-N 461.587 3.605 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)c1 57486444 ZSEJYGPWSIPZSX-UHFFFAOYSA-N 469.950 3.964 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCCCC4)nc3c2)cc1 3241079 VPKCWOOGVNYQDN-UHFFFAOYSA-N 461.565 3.742 0 40 JHAB CCCCCCNS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 10042411 LIBRAPBHVGMNBR-UHFFFAOYSA-N 450.557 3.823 0 40 JHAB O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 3333766 HFTBVZLGBRZFDA-UHFFFAOYSA-N 469.994 3.781 0 40 JHAB CC(C)Oc1ccc(CC2(CNc3ccc(Br)cc3)C(=O)N(C)C(=O)N(C)C2=O)cc1 2323973 LIGIAALZQUEVPC-UHFFFAOYSA-N 488.382 3.928 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)Cn3c(S)nnc3-c3ccc(Cl)cc3)CC2)c(F)c1 11008640 CGQQXPKSPGDCIJ-UHFFFAOYSA-N 473.961 3.578 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)c1 12740408 OVROZQHMLIRSCC-UHFFFAOYSA-N 463.353 3.889 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12766942 QLBIFXVPFKDBHC-QHCPKHFHSA-N 451.615 3.524 0 40 JHAB CC(C)[C@@H](CNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12)N1CCOCC1 12943224 DYZNQKDWRRTCPA-JOCHJYFZSA-N 481.666 3.959 0 40 JHAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 12919152 KZAFETZZZRNNDA-UHFFFAOYSA-N 460.486 3.751 0 40 JHAB CCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22248200 QOYNULIQVQSCSP-JXFKEZNVSA-N 453.004 3.933 0 40 JHAB CCc1nnc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)s1 13164484 NTWYPNQKBXAZEM-UHFFFAOYSA-N 498.630 3.664 0 40 JHAB CNS(=O)(=O)c1cc(-c2nn([C@H](C)C(=O)Nc3ccc(C)cc3)c(=O)c3c2CCCC3)ccc1C 64580150 IZDCVDRAUPYRIU-GOSISDBHSA-N 494.617 3.514 0 40 JHAB O=c1c2ccccc2nc(SCCOc2ccccc2Cl)n1CCCN1CCOCC1 21455605 SJQAWUFLZLLTAF-UHFFFAOYSA-N 459.999 3.943 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 8454177 GZZCKEIPAFHIRO-MWKGPOOMSA-N 491.613 3.690 0 40 JHAB Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2CCc2ccc(Cl)cc2Cl)n1 17727339 RIOVGJKDAIWTAI-UHFFFAOYSA-N 474.377 3.588 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(NC3CC3)c3ccccc3n1)CC2 17736380 YQFPAPJNCOIUBI-UHFFFAOYSA-N 450.564 3.898 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 8855796 ZILUISNQHHSRQL-XMMPIXPASA-N 496.007 3.999 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1 8685565 CZHHBZCZKSPWOI-NRFANRHFSA-N 469.607 3.547 0 40 JHAB COc1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)n2C[C@@H]2CCCO2)cc1 15230685 LRSQIFQKSYVPNC-SFHVURJKSA-N 464.547 3.521 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Cl)c2C)cc1 67323195 XBDZRHOUIOFFCJ-UHFFFAOYSA-N 455.902 3.616 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8746060 IJVPPCUPPLNQED-IBGZPJMESA-N 463.563 3.902 0 40 JHAB COc1cccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2c[nH]c3ccccc23)c1OC 8768935 UMAVEJDDVSTNHU-OAQYLSRUSA-N 491.569 3.790 0 40 JHAB CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccc5c(c4)OCO5)c12)OC(C)(C)CC3 8791463 FPPBESNMHNDGOD-UHFFFAOYSA-N 465.502 3.883 0 40 JHAB biogenic CCc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831288 UEHROFJPEJAEKP-FQEVSTJZSA-N 453.560 3.802 0 40 JHAB Cc1sc2ncn(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)c(=O)c2c1-c1ccccc1 9642333 VJZORXNSLMZIMA-HXUWFJFHSA-N 493.610 3.654 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)cc1 9670191 BXOHWWCYAFPAHO-UHFFFAOYSA-N 491.573 3.527 0 40 JHAB O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9140897 NHJPHJTYKJWWFE-FQEVSTJZSA-N 465.893 3.584 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)cc1Cl 9125069 ILNZYCKEEUHEMX-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(F)cccc2Cl)c1 9613525 LIDXPEOAVZVQEC-UHFFFAOYSA-N 469.966 3.599 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1cccc(-c2nnnn2C2CC2)c1 9680267 GTONMLHXMPOVKJ-UHFFFAOYSA-N 492.536 3.796 0 40 JHAB COc1ccc(-c2nc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cs2)cc1 9497912 SNPOCXKWWJYYLB-UHFFFAOYSA-N 484.537 3.959 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 9497459 GULCWEGUJSEAEC-RQXXJAGISA-N 460.292 3.564 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3cccc4ncccc34)ccc2Cl)C[C@H](C)O1 9812319 DYIAIEXWNMVOJV-GJZGRUSLSA-N 459.955 3.938 0 40 JHAB CCc1ccc([C@@H](NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)c2cccc(F)c2)cc1 9883661 FNBCNGYPBYMBRK-AREMUKBSSA-N 498.576 3.734 0 40 JHAB COc1cc(C)c(CN(C)C(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1OC 9883377 WEOLUCHIXKJLGR-NRFANRHFSA-N 462.612 3.672 0 40 JHAB COc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2cccc(C)c2)cc1 95481862 GZTWEDGBIDIGSP-QFIPXVFZSA-N 494.569 3.689 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)CC1=O 408655436 HBSQTSKVIOZQNH-YHBROIRLSA-N 490.556 3.969 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(OC)c(OC)c4)CC3)C2=O)cc1 9933942 FEIWUUVSSDLTQG-HSZRJFAPSA-N 494.588 3.857 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)cc1F)c1ccc2c(c1)OCO2 408702223 AHJOEKJFNPWDQG-UHFFFAOYSA-N 473.320 3.502 0 40 JHAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NC[C@H]1CCCO1 408579141 MYSCUQHRRKBEDE-MRXNPFEDSA-N 489.359 3.874 0 40 JHAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1 409349002 QHUKCUYFEPPRFV-UHFFFAOYSA-N 470.555 3.708 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 67689480 YZKSNYFHYDBZAB-UHFFFAOYSA-N 491.931 3.680 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1CC 409350842 ZGZDSPDFJGCIGK-UHFFFAOYSA-N 455.559 3.969 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2cc(C)ccc2C(C)C)n1C 409150803 FAGNHAPXOSLVTF-UHFFFAOYSA-N 497.621 3.682 0 40 JHAB O=C(Nc1cccc(Br)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408588948 DFEQHETYCOZFTL-FQEVSTJZSA-N 459.365 3.977 0 40 JHAB COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)c1 408972621 PVHBCIXTBLUASE-UHFFFAOYSA-N 464.303 3.791 0 40 JHAB C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 32638805 DVIUDGLTVCBGIR-MQMQVCBVSA-N 470.591 3.685 0 40 JHAB CCCn1c(CN(Cc2cccs2)C[C@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 32739780 GAEJYQDNKOMMEJ-GOSISDBHSA-N 476.668 3.939 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c2ccccc12 222597778 FJKSARALSDFHEW-CYBMUJFWSA-N 464.927 3.585 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1 223630272 KMJMCVMHXHVOPO-UHFFFAOYSA-N 466.481 3.820 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 223799656 DOVAYKJMFDZQIA-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224843641 ZLRHTDVNGXLLJF-FQEVSTJZSA-N 457.640 3.706 0 40 JHAB COC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1C 223214475 XCVOIKAXJCIAFQ-UHFFFAOYSA-N 474.579 3.536 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224263566 PUSPKYOIKYBDCE-QFIPXVFZSA-N 491.629 3.624 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1OCC 222837093 RWLXBORZKGGSMT-SFHVURJKSA-N 478.611 3.916 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223623429 HHCYXFUGNUMRIL-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB Cc1ccc(CN(C(=O)COc2ccc(I)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225532062 NNSAMNVFMPJWBC-KRWDZBQOSA-N 494.373 3.920 0 40 JHAB COc1ccc(NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1S(=O)(=O)N1CCCCC1 44882149 JJUPQRRSVXMALU-UHFFFAOYSA-N 468.579 3.675 0 40 JHAB COc1ccc(N(CCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 225165613 RRFNOASVDVIVDT-UHFFFAOYSA-N 480.030 3.552 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 226054526 TUBVMZIZYKGUON-UHFFFAOYSA-N 486.594 3.796 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)CC2)c(C)c1 195529430 QHUXZOZHFDXJKV-XBZUYWNMSA-N 478.655 3.577 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222690434 OSXRBOBDJILHDG-SFHVURJKSA-N 458.580 3.678 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1cccc(C)c1C)CN2S(=O)(=O)c1ccccc1 223946920 OJKUEKWHAIDSDZ-RUZDIDTESA-N 480.586 3.763 0 40 JHAB COc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)ccc1OCc1ccccn1 257277389 NXUFYZHJWSBVQY-IBGZPJMESA-N 472.545 3.877 0 40 JHAB Cc1nc2ccc(NC(=O)CN3C[C@@H](c4cc(F)cc(F)c4)[C@@]4(CCCCC(=O)N4)C3)cc2[nH]1 257242901 IEQVKWXPFIECBM-NBGIEHNGSA-N 467.520 3.616 0 40 JHAB Cc1nc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)co1 257283503 OYPPFPKJCIORMQ-VWLOTQADSA-N 475.033 3.770 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)c2ccc(F)cc2)C1 260736972 JNLZQPLAAKCEJI-HNNXBMFYSA-N 454.951 3.942 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260913706 FXCBJRCNIZCFHB-UXHICEINSA-N 491.629 3.541 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260918516 GLVHQORABFQCBH-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1 260807349 REPNQMQAZOARNX-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccccc32)cc1 260895036 HOSAVBQCTGVQKT-OAQYLSRUSA-N 495.582 3.503 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccc3ccccc3c1)O2 260920117 FPBJIQDAQQBJMJ-XMMPIXPASA-N 482.602 3.860 0 40 JHAB Cc1cc(=NC2CCC(N=c3cc(C)nc(-c4cccnc4)[nH]3)CC2)[nH]c(-c2cccnc2)n1 620615775 JCBBADFZIXNCQW-UHFFFAOYSA-N 452.566 3.686 0 40 JHAB COc1ccc(OC[C@H](O)CN(C)Cc2ccc(OCCN3CCC(C)CC3)c(OC)c2)cc1 585273767 RRCQPUHFRYGLIF-HSZRJFAPSA-N 472.626 3.686 0 40 JHAB O=C1CCCN1CCCOc1cccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)c1 585272430 TWPSBVBBPJBXGE-UHFFFAOYSA-N 456.558 3.623 0 40 JHAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)NCc3ccccn3)[C@@H](C=CCOc3ccccc3C1)C2 958317897 XLNLKQBZZGIYNS-ZEQRLZLVSA-N 490.648 3.659 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NCc1ccco1)c1ccccc1 12487549 KKNDDCDKEZEZOB-VWLOTQADSA-N 487.512 3.702 0 40 JHAB Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NC2CCCC2)c1 12701352 JUHZOODEAJZPJD-GOSISDBHSA-N 464.545 3.577 0 40 JHAB COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@@H](O)c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12879012 IICKFLILYGIDHP-RVVHDCIOSA-N 495.579 3.942 0 40 JHAB biogenic C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)cc1)c1ccc(F)cc1 12880812 CPXOCGOUFHKUBE-QYWGDWMGSA-N 454.589 3.722 0 40 JHAB COc1ccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1OC 12948273 NWNYCARBMJJGMK-HHHXNRCGSA-N 471.513 3.822 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(C)c1 13669094 MQQGMRPFFPIERX-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB Cc1ccc(C)c(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 15279922 VZGJODFPIWGNFE-UHFFFAOYSA-N 472.607 3.672 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCc3ccccc3C2)s1 17316749 MIBJPTRLYFOIHK-UHFFFAOYSA-N 462.618 3.641 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 18245323 FGGCARWFEJDXLR-UHFFFAOYSA-N 497.523 3.960 0 40 JHAB COc1ccccc1N1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19826016 UBBUULGYIRFYFI-AREMUKBSSA-N 499.619 3.858 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(C)cc1 19938035 BCMYUYPTCVCEIW-UHFFFAOYSA-N 468.531 3.956 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1=O 205691172 UYMIBUJYBGTSTP-XDHOZWIPSA-N 454.504 3.612 0 40 JHAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc12 2716634 SVIIXYQXFXINLA-GJZGRUSLSA-N 475.592 3.745 0 40 JHAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)NCc3ccccc3)c2=O)OCCO4)cc1 9320062 YSTIQDYXOKITAJ-UHFFFAOYSA-N 485.540 3.710 0 40 JHAB O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(NCCC3=CCCCC3)nc(N3CCCC3)n2)C1 9972487 MKMYGHARUNLULF-RTWAWAEBSA-N 461.614 3.560 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C(C)C)CC3)cc1 15880199 YTJGQXIKNCJOFO-UHFFFAOYSA-N 464.657 3.973 0 40 JHAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 22784496 KNDRCXDMWBFHSJ-XMMPIXPASA-N 471.026 3.572 0 40 JHAB COc1ccc(C2(CNC(=O)[C@@H]3CC(=O)N(c4cccc(Br)c4)C3)CCOCC2)cc1 49520375 OVFPMWBMYIFNKH-QGZVFWFLSA-N 487.394 3.675 0 40 JHAB Cc1noc2nc(-c3cccs3)cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c12 29001669 ZKDQCOVUQUBOTA-UHFFFAOYSA-N 462.531 3.946 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1 915459 PTRXAQBPTBMLQR-UHFFFAOYSA-N 461.341 3.762 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O 981045 JYFQYJNQRDXTLB-VAENJDROSA-N 462.307 3.533 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1OC 1079951 SIHCMJDFSSLZEN-UHFFFAOYSA-N 468.575 3.553 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 1820892 XVHCNJUTOKNWOW-CNSVBDKNSA-N 452.601 3.983 0 40 JHAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 2601818 PDLIPYSSKWGVCC-CQSZACIVSA-N 482.580 3.762 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)sc(C)c1C 3370747 LETJEJFWSPLWMI-QFIPXVFZSA-N 495.504 3.549 0 40 JHAB CSCC[C@H](NC(=O)/C(=C\c1ccc(OC(C)C)cc1)NC(=O)c1ccccc1)C(=O)O 5220725 PCINREHAQSFCFW-GDUPUGJQSA-N 456.564 3.567 0 40 JHAB biogenic Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 6088863 JXGLDKCJRPJRSH-MDWZMJQESA-N 481.603 3.729 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 6193150 RLADQNSRPZCYNA-UHFFFAOYSA-N 458.628 3.608 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 8677394 QMOHXGDBUVALDH-QHCPKHFHSA-N 494.621 3.847 0 40 JHAB COc1ccc(-c2nc(CC(=O)Nc3ccccc3N3CCN(C)CC3)cs2)cc1OC 8711016 MPVIHDCWGWPTQK-UHFFFAOYSA-N 452.580 3.760 0 40 JHAB CN(C(=O)CSc1nc(-c2cccs2)n[nH]1)c1ccccc1C(=O)NCc1ccco1 8777512 LPVAGGUGWQCOOJ-UHFFFAOYSA-N 453.549 3.811 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nc3ccccc32)cc1 9120710 ISTIDGXZVKCLFH-UHFFFAOYSA-N 463.563 3.712 0 40 JHAB COc1cc(C(=O)Oc2cc3c4c(c2)C2(OCCO2)C(=O)N4C(C)(C)C[C@H]3C)cc(OC)c1OC 9129425 YHBXSTVBJUGUQM-CQSZACIVSA-N 483.517 3.764 0 40 JHAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 9233022 KQAQRJYPJQNSSV-YBFXNURJSA-N 454.504 3.530 0 40 JHAB CCn1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(=O)c2ccc(C)nc21 9415936 ILGKYELKIVFNHM-UHFFFAOYSA-N 490.585 3.798 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)cc1 9441689 WFKOKYJCMJZACN-UHFFFAOYSA-N 456.539 3.732 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3cc(C)ccc3C)CC2)cc1 9462993 AZRSCOQDPKWUJW-DEOSSOPVSA-N 483.634 3.642 0 40 JHAB O=C(Nc1ccc(Br)cc1F)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9478516 GZSOFPSNWJROAB-UHFFFAOYSA-N 477.739 3.515 0 40 JHAB CCCCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9508910 SYFAATNIXPFCFF-GOSISDBHSA-N 490.676 3.904 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H]3CCSc4ccccc43)c12 9593180 INMBVXVRRJEYNI-QFBILLFUSA-N 482.631 3.944 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc5c(c4)NC(=O)[C@@H](C)O5)c(=O)c23)cc1 9641763 JRHDXYUGXJBXGF-CQSZACIVSA-N 460.515 3.792 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)cc2)cc1 9703553 HHMPHZYYGKIYQI-LJQANCHMSA-N 475.574 3.892 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)Nc1ccc(N(C)C)cc1 9717053 XEQIIVKVCXTPGD-GOSISDBHSA-N 487.622 3.890 0 40 JHAB COc1cc(CNC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)ccc1OCc1ccccc1 9723913 DQTMBQDENYTCOM-LJAQVGFWSA-N 499.567 3.674 0 40 JHAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2c1C 9789672 IVVGSRGOPFOSFQ-UHFFFAOYSA-N 485.679 3.556 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1OCC 9962561 KXPLGHFHFOLXKR-UHFFFAOYSA-N 452.507 3.963 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)c1ccccc1C 10060049 NYUSLLWZKXLTLU-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB CCc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)sc2c1 10166292 ABJICIKWOOWQPP-UHFFFAOYSA-N 484.647 3.606 0 40 JHAB COc1cccc2sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12 10187144 LMLNBHQAIYIDIN-JTQLQIEISA-N 457.986 3.812 0 40 JHAB CCCCOc1ccc(S(=O)(=O)NCCOc2ccc(-c3ccc(OC)cc3)nn2)cc1 10324440 LMXWXKBUSPLBDA-UHFFFAOYSA-N 457.552 3.688 0 40 JHAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1csc(N(C(C)=O)c2ccc(C)c(C)c2)n1 10422524 JWZPTOQPIZSICK-HXUWFJFHSA-N 479.624 3.692 0 40 JHAB COc1cc(CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)ccc1OC(F)F 10442181 YIRQFCOWPZAPEN-UHFFFAOYSA-N 476.501 3.705 0 40 JHAB CCOCCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(C)cc(C)cc21 12354692 VZPJBYCZMOKPEY-DUPNKOKHSA-N 493.676 3.698 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)c(F)c1 12534773 NMVSEKYIVIIOOQ-UHFFFAOYSA-N 469.582 3.705 0 40 JHAB COc1ccc(-c2noc(CCC(=O)NCCc3ccc(OC(F)F)c(OC)c3)n2)cc1OC 12822483 RJZQHTJBUIZKNC-UHFFFAOYSA-N 477.464 3.655 0 40 JHAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12992236 FIHSIPYOIHOGOK-UHFFFAOYSA-N 486.899 3.668 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)cc1F 12992733 YSPGQNWCRDLRLC-UHFFFAOYSA-N 486.547 3.800 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)cc1 13010017 GPBRVDQVMAMEKO-UHFFFAOYSA-N 450.524 3.914 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024193 NBUWHRUSLCAHEF-HOYKHHGWSA-N 481.572 3.624 0 40 JHAB O=C(CCc1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1 13083173 BZPQLQMYWXVIIW-UHFFFAOYSA-N 476.968 3.967 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 13506098 OWOFCJXMYPHURW-DEOSSOPVSA-N 495.601 3.908 0 40 JHAB C[C@@H](SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1c(F)c(F)cc(F)c1F 13572493 NAYFUMDMDRRTOG-UTUOFQBUSA-N 485.528 3.869 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(I)cc1 14913320 OXBBGANITDRNRN-UHFFFAOYSA-N 456.711 3.723 0 40 JHAB O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)NCCc1ccccc1 15390693 HKCBUOJDKQBRNJ-UHFFFAOYSA-N 484.556 3.528 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 15545956 XMVSCFQEIMMRKH-QFIPXVFZSA-N 457.958 3.876 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16000227 JAJLXQUYCSIQMQ-LIONHTAISA-N 485.540 3.698 0 40 JHAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1ccc(I)cc1 16202189 CLLSAMGOVHBJKU-UHFFFAOYSA-N 465.266 3.789 0 40 JHAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c2ccccc12 16810147 XUMXZJOYJQDSOW-CALCHBBNSA-N 454.548 3.899 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C 16840899 USELSUZDHAGVAL-UHFFFAOYSA-N 462.531 3.836 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 19522937 GZGNWXRRYRSQFC-VWLOTQADSA-N 485.636 3.739 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)c1 19551228 IXMKNOXPOPEECO-AREMUKBSSA-N 476.625 3.778 0 40 JHAB CC(C)C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1 20035727 JQAKJKWUNKMNDP-NRFANRHFSA-N 450.988 3.878 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1OC 20455869 XGXSTBROWLIMBH-UHFFFAOYSA-N 468.575 3.908 0 40 JHAB CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20485524 GZNYFTCPZQCSSH-JOCHJYFZSA-N 470.079 3.653 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CCNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1 20745971 RQFWQWDLVBHVBF-UHFFFAOYSA-N 453.930 3.876 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1 21595910 YNRUYUXEMZRTGC-UHFFFAOYSA-N 468.623 3.649 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1 22929471 YLOYSQHCTQDZPR-SANMLTNESA-N 454.578 3.637 0 40 JHAB 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3.823 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c(C)cc2C)cc1 3043616 ZOQJSNFRKTZPHR-UHFFFAOYSA-N 476.576 3.922 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 3359077 VESCFIZFTUESTB-UHFFFAOYSA-N 479.514 3.645 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)[C@@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c1Cl 3374384 ORAASJKQWUYAIV-YCRPNKLZSA-N 498.363 3.908 0 40 JHAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)N2CCCC2=O)cc1Cl 3518069 BXZPSRMWKMEDRS-WJDWOHSUSA-N 459.911 3.568 0 40 JHAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)ccc2c1=O 4791757 ANCYBMAGAVDXKJ-UHFFFAOYSA-N 476.621 3.565 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 8709457 FSWAZCXRJHHJCW-RUZDIDTESA-N 458.562 3.838 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 8749434 JHSQIBBRTVPIHP-SFHVURJKSA-N 472.563 3.638 0 40 JHAB O=C([C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCOCC1 8766575 YXVMHMAUCDMCID-SFHVURJKSA-N 451.954 3.924 0 40 JHAB 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COCCCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 9423063 CLHIUAVAKWREBE-CBPXPLCBSA-N 495.373 3.554 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/c1nc2sc3c(c2c(=O)[nH]1)CCCC3 9508148 GYXBOOACQIHLKM-SYTKJHMZSA-N 465.000 3.552 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2c(C)cc(C)cc2C)CC1 9562888 DICIASSZXUNJIH-UHFFFAOYSA-N 458.580 3.828 0 40 JHAB CCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(OC)c(OC)c4)nn23)cc1 9568917 QPWXYMFDVGEQTE-UHFFFAOYSA-N 452.536 3.846 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@H]3CCSc4ccccc43)c12 9593183 INMBVXVRRJEYNI-LPHOPBHVSA-N 482.631 3.944 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 9599652 XQCCFCISKSKTJH-UHFFFAOYSA-N 461.565 3.740 0 40 JHAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F 9611026 WMKSMSPJOIIEBU-UHFFFAOYSA-N 471.558 3.887 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Br)cc2c1=O 9631877 POGMLHZVEPNUMB-UHFFFAOYSA-N 462.325 3.638 0 40 JHAB Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3C(=O)Nc3ccc(F)cc3)nc2n1 9643669 LSVRMHXOMZDHPF-UHFFFAOYSA-N 450.499 3.863 0 40 JHAB COCCN(CC(=O)Nc1cc(C)nn1-c1ccc(C)cc1)Cc1nnc(-c2cccs2)o1 9665995 QOAXKYNVYKGTPM-UHFFFAOYSA-N 466.567 3.688 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(C2CC2)nn1-c1ccccc1 9671689 XWKFHOSBZXPTLE-UHFFFAOYSA-N 486.981 3.676 0 40 JHAB Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)nnc1C1CC1 9672064 IMETUSZRWXLMFZ-UHFFFAOYSA-N 484.047 3.641 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc(S(C)(=O)=O)cc3)n2C[C@H]2CCCO2)cc1 9764375 RJFXDNVAJWVOLC-LJQANCHMSA-N 487.603 3.511 0 40 JHAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)n3C)cc2C1 9833405 LBNRLTCPOCKDRR-GFCCVEGCSA-N 468.608 3.959 0 40 JHAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1C 10130441 HUMLERLODIJUHJ-VXKWHMMOSA-N 461.470 3.778 0 40 JHAB O=C(N[C@@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 10218758 KYGUBZODHNNSIU-HSZRJFAPSA-N 454.592 3.606 0 40 JHAB O=C(Nc1ccccc1Br)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10507115 KPZSXIAECYWKLX-UHFFFAOYSA-N 469.265 3.761 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2ccccc2c1=O 10786055 IFGKXXNHLJJNMQ-UHFFFAOYSA-N 457.552 3.571 0 40 JHAB COCCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc21 11490290 CWCRUJUQGMRNKB-UHFFFAOYSA-N 480.512 3.891 0 40 JHAB COc1ccc(NC(=O)CSCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)cc1 11902825 OWZLRLCDMSHEDZ-UHFFFAOYSA-N 451.570 3.583 0 40 JHAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCC(Cc2ccccc2)CC1 12532746 VGQHFEMFJVEKMF-UHFFFAOYSA-N 467.569 3.963 0 40 JHAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccc2)CC1 12550448 CKQABWNVJPJWSC-UHFFFAOYSA-N 454.574 3.542 0 40 JHAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CN(C)Cc2ccccc2N2CCCCC2)C1=O 12557466 XJSHOHFAGFBPTP-SANMLTNESA-N 450.583 3.932 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1Br 12773757 DKBMIPXYTXAELT-UHFFFAOYSA-N 455.349 3.693 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 12824663 VYNSZEIRLQHKQS-OAHLLOKOSA-N 478.876 3.948 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@@H]1OC(=O)c2ccccc21 12912727 PTRSPELAKKOWOU-QFIPXVFZSA-N 472.563 3.889 0 40 JHAB O=C(c1ccco1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)C1 13083667 UTWOQHKUCJPIPE-ZDUSSCGKSA-N 473.320 3.895 0 40 JHAB Cc1cccc(OCCOC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1 13141279 APMMLERPSUGPHB-UHFFFAOYSA-N 498.576 3.881 0 40 JHAB CCCCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501552 RMBARPCFLZVOQQ-UHFFFAOYSA-N 478.549 3.922 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1 13501997 BOYKQOQVRKUGLR-UHFFFAOYSA-N 494.573 3.503 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Br)cc2F)cc1 13633286 NOIDSVVSBWIBEM-UHFFFAOYSA-N 459.337 3.636 0 40 JHAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCCn2ccnc2)cc1 13677217 DVYXYOJWGIHWHQ-UHFFFAOYSA-N 481.405 3.976 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3OC)cc2)cc1 14006474 QXGCWSZZCFVSKT-MRXNPFEDSA-N 456.520 3.911 0 40 JHAB Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 14135647 POUPWWFNIZFZEQ-UHFFFAOYSA-N 450.495 3.887 0 40 JHAB CCCCN(C(=O)c1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14510428 NLQPLEDEQPKUEE-UHFFFAOYSA-N 461.349 3.921 0 40 JHAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccco3)c2=O)=N1 15911918 XIFSEEAZPUWLPA-YMFQVDJJSA-N 462.552 3.633 0 40 JHAB CCOC(=O)N1CCN([C@H](c2cccc(C(F)(F)F)c2)c2sc3nc(CC)nn3c2O)CC1 16690237 YVVNKYRTRHKSGM-MRXNPFEDSA-N 483.516 3.941 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)c1 16840894 XQZDYAQAFGGNJD-UHFFFAOYSA-N 462.531 3.836 0 40 JHAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCc2nnc3ccccn23)c1 18124037 LSFMWCJSIASNKJ-UHFFFAOYSA-N 454.490 3.529 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 18152740 NQOWOQPRIRSBHZ-LIONHTAISA-N 478.504 3.872 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccco4)CC3)cc2c1 19568095 OSTZNKLSZAKXGY-VWLOTQADSA-N 487.608 3.747 0 40 JHAB Cc1cc(C)c2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 19569156 ACMYEHDIXCRWGW-DEOSSOPVSA-N 489.599 3.937 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)S(C)(=O)=O)cc1 19925854 UYKHRMAFARXUGP-UHFFFAOYSA-N 487.651 3.944 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 19930853 SPPZQIWKQHEHIT-AUSIDOKSSA-N 452.576 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2OC)cc1C 20009219 BPNITBQNGUXMSN-WMZHIEFXSA-N 482.602 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)Cc2ccccc2)cc1 21025865 UQPIJYSAWYNJJS-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CCn1c(=O)n(C)c2ccccc21 22093720 UCLJANIFJPNOGE-UHFFFAOYSA-N 465.985 3.904 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1Cl 22246799 CNQNUSPBZCOOPT-HSZRJFAPSA-N 485.005 3.823 0 40 JHAB Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2cc1C 22997974 MDFOWAIBRGOECW-UHFFFAOYSA-N 487.647 3.686 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)N(C)Cc4ccc(C)o4)c3c2)cc1 23496063 USDAOLLZCUCKFZ-UHFFFAOYSA-N 495.557 3.901 0 40 JHAB O=C(O)c1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Cl 23883463 VAWSYYSNYNPZHA-UHFFFAOYSA-N 464.849 3.694 0 40 JHAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)c1ccc(S(N)(=O)=O)cn1 23983813 VFFZNFINNIIJKQ-UHFFFAOYSA-N 467.982 3.931 0 40 JHAB Cc1cccc(-n2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C 24271126 NZJAWPSOLSTXAK-HXUWFJFHSA-N 465.579 3.896 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 26118364 LODOIMLPSRNJJR-UHFFFAOYSA-N 462.593 3.868 0 40 JHAB O=C(Nc1ccccc1)c1cc(I)cc(I)c1O 28863395 VIYPJTLDRDQQDH-UHFFFAOYSA-N 465.028 3.854 0 40 JHAB CCCCn1c(CSc2nc3ccccc3c3nc(C)nn23)nc2cc(S(N)(=O)=O)ccc21 28941077 QWZWMLQEOIVEMM-UHFFFAOYSA-N 481.607 3.675 0 40 JHAB Cc1nc2c(C(=O)NC3CCCCC3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32615966 QYVSDJGMCRRNIA-INIZCTEOSA-N 458.609 3.890 0 40 JHAB Cc1ccc(NC(=O)c2nnc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1 32903436 BEDBPWOZFLDNQQ-UHFFFAOYSA-N 460.556 3.789 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 32962457 WDBPKASOGHJQDI-HJKZNEBBSA-N 469.651 3.546 0 40 JHAB COc1ccc(C(=O)N/C(=C/c2ccc(SC)cc2)C(=O)NCCCn2ccnc2)cc1OC 33706915 HSTWVPHFPZIZSA-RCCKNPSSSA-N 480.590 3.600 0 40 JHAB CS(=O)(=O)Nc1cccc(NC(=O)Cc2csc(SCC(=O)c3ccccc3)n2)c1 38488074 JQLLQROTPFPOIL-UHFFFAOYSA-N 461.590 3.671 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2ncc(S(=O)(=O)c3cc(C)ccc3C)c(N)n2)c1 57510473 JHOKLGHANJCAGA-UHFFFAOYSA-N 456.593 3.856 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cnn(CCN3CCNC3=O)c2)c(C)c1 58439624 XRKSOPABDTUGEE-UHFFFAOYSA-N 469.549 3.630 0 40 JHAB Cc1c(Cl)cccc1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67208252 KRPYSTGHAKOQTC-UHFFFAOYSA-N 472.730 3.921 0 40 JHAB CN1C(=S)S[C@@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2c2ccccc2)C1(C)C 102670608 PFLZKMORWYXNMB-XKGFGPFHSA-N 453.589 3.601 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 138881583 JTRBLSKCQLBTII-DOTOQJQBSA-N 459.340 3.849 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223132499 SHFXZJMHIXXRSH-FQEVSTJZSA-N 463.578 3.705 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 223544388 QCYVNFJKEKOQNM-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1Cl 223709932 OMQDCHYROVQNJN-UHFFFAOYSA-N 452.857 3.623 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(CN4CCOCC4)c3)ccc2C)c1 224723057 VKZMKKMWRCHTCF-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)ccc2Cl)CC1 224970671 VGEACWZAEAIYPA-UHFFFAOYSA-N 477.030 3.519 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC)cc3)S(=O)(=O)c3ccccc3)ccc21 225079144 RZAQFCPEHAAUDB-UHFFFAOYSA-N 497.598 3.926 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225173081 WROAINDDTWBCRU-UHFFFAOYSA-N 477.608 3.837 0 40 JHAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225424334 WSFCCQPFOVGDMF-LLVKDONJSA-N 482.971 3.501 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 225649315 DFUWVDPQHAYDLZ-UHFFFAOYSA-N 478.621 3.801 0 40 JHAB CN(c1ccc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O 225977977 ROOZLQUQKOYUJT-UHFFFAOYSA-N 477.630 3.559 0 40 JHAB CCN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1ccc(Cl)cc1 226048439 QUGJDEMIZRKACO-UHFFFAOYSA-N 457.777 3.702 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)C[C@H]3C[C@@H]21 257231106 GFGKFXRFOJEHCH-IBBRUMHXSA-N 464.562 3.744 0 40 JHAB CCN1C[C@@H](c2cc(N3CCCCC3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257236113 HAUUUYZORIOFAD-INIZCTEOSA-N 466.973 3.961 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCOC[C@H](Cc4cccc5ncccc45)C3)c2)cn1 257262843 LNDBIMWMUIXKQM-LJQANCHMSA-N 469.545 3.552 0 40 JHAB CCN([C@@H]1CCOC2(CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1)S(C)(=O)=O 257269916 MRYLRLAVXSKJFK-OAQYLSRUSA-N 456.608 3.789 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)c2ccccc21 257300467 RUKCCCJJZRHWKY-SFHVURJKSA-N 464.953 3.978 0 40 JHAB C[C@H](C(=O)Nc1ccc(I)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 408554394 COPGCMKEYHGJDY-LLVKDONJSA-N 478.739 3.738 0 40 JHAB COc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NCC(C)C)cc1 408579314 ZUUUAODOODWERC-UHFFFAOYSA-N 487.354 3.507 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3Cl)n(NC(=O)C(=O)NC3CC3)c12 408609399 RFGWUVUFTZHHJY-UHFFFAOYSA-N 461.305 3.558 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 408629462 BOZLKPQCOUQJTM-UHFFFAOYSA-N 472.394 3.926 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408650042 ZCIKIQGDIXVTOW-FQEVSTJZSA-N 472.497 3.727 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3OCC)CC2=O)cc1 408652388 CMBFDOHHDJGCSG-FQEVSTJZSA-N 496.560 3.967 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)c2)CC1=O 408652610 DPOVXUVEZGFFRV-BVYCBKJFSA-N 488.540 3.890 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@H]12 408657598 HDTDIGPUGJDSBX-IOYVRGJCSA-N 464.905 3.837 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1 408666807 SOPHVOMOBAPHJJ-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408671239 TXCICXGAGFTGTO-LPTQZCDUSA-N 464.905 3.754 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1 409069219 MAHCNVWIUKSDMY-KAYWLYCHSA-O 485.608 3.866 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2CC)cc1 409174131 SEEVGXAXGUSYHB-QGZVFWFLSA-N 497.621 3.684 0 40 JHAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409227966 YEPAUIRVTNOUJG-RQZCQDPDSA-N 476.304 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 409389565 HLFNVPIUVUPGAC-MRXNPFEDSA-N 456.520 3.802 0 40 JHAB COc1cc([C@@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O 524731761 JVTAHIRPJFJPRN-GOEBONIOSA-N 463.490 3.644 0 40 JHAB biogenic Cn1c([C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC(=O)N(CCc3ccc(O)cc3)C2)nc2ccccc21 526052561 NSVFCNQDCWVOBX-RCZVLFRGSA-N 482.584 3.770 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)Cc2ccccc21 618018258 WVRPZRQUUICBQU-UHFFFAOYSA-N 473.499 3.913 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)CCc2nc3cc(Cl)ccc3n2C)Cc2ccccc21 643557674 UBKAPSUKPBVJFK-UHFFFAOYSA-N 482.028 3.877 0 40 JHAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(C(C)C)[nH]n2)Cc2ccc(Cl)cc21 643566713 XNMRSCRUIYAQBP-UHFFFAOYSA-N 490.048 3.922 0 40 JHAB Cc1c(C(=O)N[C@@](C)(CO)c2cccc(C(F)(F)F)c2)nnn1Cc1ccc(F)cc1F 1645865516 OZZLXNLOCRHIJK-FQEVSTJZSA-N 454.399 3.569 0 40 JHAB Cc1ccc(Cc2c(F)cccc2Cl)c(CC(=O)OCCOC[C@H](C)OCCOCC(=O)O)c1 2060993152 QSHLDSNNEFQHJL-SFHVURJKSA-N 496.959 3.987 0 40 JHAB CCOC(=O)c1c(OC(C)=O)c(Cc2ccccc2)c(=NC(C)=O)n(Cc2ccccc2)c1C 704380 HFGWPAXHLNQLHC-UHFFFAOYSA-N 460.530 3.985 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1C 883000 BUFIIZPNFVDZGX-UHFFFAOYSA-N 465.004 3.907 0 40 JHAB O=C(c1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)CC1 1325074 QNKFZHNXCWMSJG-UHFFFAOYSA-N 483.359 3.890 0 40 JHAB COc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 1891152 XEDIDQHALWXMSD-AIDNLNPPSA-N 459.539 3.879 0 40 JHAB biogenic Cn1ncc(I)c1C(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1 2730379 LCGURIUDIGXUBP-UHFFFAOYSA-N 492.342 3.731 0 40 JHAB CSCc1nc2sc(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C)c2c(=O)[nH]1 3378758 OWXCTPONJBIPGX-UHFFFAOYSA-N 487.481 3.850 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)no1 4093124 COWJWYVHSJJFRM-DEOSSOPVSA-N 495.605 3.987 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCCCCC3)cc2c1 6196888 KPTNLVGHQRVLJM-DEOSSOPVSA-N 458.566 3.927 0 40 JHAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1 6446471 BASGNLWVNMLORG-RUZDIDTESA-N 499.550 3.708 0 40 JHAB COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](O)C(=O)O)cc1OC 8700663 MOJTVXADORYNJC-DNQXCXABSA-N 463.486 3.729 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 8722259 MGQVEHDYTAMJOJ-PXNMLYILSA-N 465.289 3.647 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1 8878163 STIUCRPIPHGCTG-UGKGYDQZSA-N 474.579 3.576 0 40 JHAB biogenic COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 8878298 IUFXPBVRSZEFGW-REWPJTCUSA-N 456.539 3.869 0 40 JHAB biogenic CCCCOC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 8882261 PFVXKCZPLDPIDD-UHFFFAOYSA-N 481.332 3.862 0 40 JHAB COc1ccc(CCN(C)C(=O)C2CCN(Cc3cccc(OC)c3OC)CC2)cc1OC 8964367 PNOOCETZARLAFG-UHFFFAOYSA-N 456.583 3.634 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccccc3Cl)n2C)n1 9264073 SXCRMDUOQNXYHQ-LLVKDONJSA-N 450.977 3.534 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1Cc1cccs1 9580324 RQPUQLXSGZLCJH-OAHLLOKOSA-N 465.622 3.550 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3cccnc3)n1C1CC1)O[C@H](C)C2 9582686 HDJULAKJVQVBHY-OAHLLOKOSA-N 465.579 3.806 0 40 JHAB CCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 9612742 JEPCJCZDMBFKQK-CQSZACIVSA-N 493.006 3.809 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NC(=O)NCc1ccccc1 9663624 WKSBVFIWDAFZTJ-UHFFFAOYSA-N 480.496 3.782 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9712549 QLWINORROCYUKZ-LJQANCHMSA-N 476.620 3.674 0 40 JHAB CC1CCN(CCCNS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)CC1 12598642 AUPISSKQLPTSLG-UHFFFAOYSA-N 487.622 3.501 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1csc(CC(=O)Nc2ccc(C)cc2)n1 12637960 JJGRYBPDCJHEHP-UHFFFAOYSA-N 480.590 3.865 0 40 JHAB Cc1ccc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1S(=O)(=O)N1CCOCC1 12678359 JGZLQNNLLROETI-UHFFFAOYSA-N 470.572 3.889 0 40 JHAB CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cs2)cc1 12745949 SJWMKBBWIMDCBM-UHFFFAOYSA-N 459.568 3.658 0 40 JHAB COc1cc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc(OC)c1OC 12822212 CLSBOJRZPIAYDU-UHFFFAOYSA-N 488.587 3.773 0 40 JHAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)C1=O 13072372 PDRYGMWNUSIWDO-RUZDIDTESA-N 483.590 3.990 0 40 JHAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 13504049 QHPJNOIHXMVSGG-QFIPXVFZSA-N 484.576 3.505 0 40 JHAB COc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)c1OC 13504703 SONUDBBDNZOIJL-VWLOTQADSA-N 470.577 3.650 0 40 JHAB Cc1ccc(CN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 13896330 YXXFFGHBJXRDEU-QGZVFWFLSA-N 459.340 3.596 0 40 JHAB COc1ccccc1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 14135517 LYQLVJCZUWRHRI-UHFFFAOYSA-N 472.994 3.898 0 40 JHAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1 14182985 XJZXRYVADXMRDC-ZUWQMALMSA-N 468.497 3.968 0 40 JHAB CCNS(=O)(=O)c1cccc(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3)n2)c1 14246844 GJNWBOOBBWEGMF-UHFFFAOYSA-N 473.576 3.791 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 15229451 CKIGIDGYWQYIQD-UHFFFAOYSA-N 452.576 3.866 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 16013044 HGAQSMIQMSBWGD-UGCAPWQASA-N 494.389 3.751 0 40 JHAB CSCC[C@H]1N[C@@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 16020886 RWLMVTDXBKNRST-FLFXDLLNSA-N 476.042 3.845 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 19868547 PUBNNCHLXUFGOJ-UHFFFAOYSA-N 476.570 3.963 0 40 JHAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)C1 19933135 HRUWUFJIDCCPFK-GOSISDBHSA-N 465.579 3.762 0 40 JHAB CCN(CC(=O)Nc1ccc2sc(C(=O)OC)cc2c1)S(=O)(=O)c1ccc(Cl)cc1 20014118 YJPPYYAREDHNMH-UHFFFAOYSA-N 466.968 3.991 0 40 JHAB CCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 20191464 QOFMFIXQGXZUPJ-UHFFFAOYSA-N 454.552 3.565 0 40 JHAB COc1cc(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)cc(OC)c1OCc1ccccc1 22900691 KOJIJLWFAVEMMX-UHFFFAOYSA-N 464.518 3.910 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CCN(CCOc2ccccc2)CC1 22918843 UPIJGLMPIOSGHW-JOCHJYFZSA-N 457.574 3.941 0 40 JHAB Cc1ccc(NC(=O)COc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCCCCC1 23175042 OTGCRPULOHHDPP-UHFFFAOYSA-N 485.606 3.704 0 40 JHAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc(=O)oc2c1C 23827549 UFONAUPQHILALC-UHFFFAOYSA-N 452.985 3.631 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccc2c(c1)OCCCO2 23957017 KMUMROYKFOXKIN-UHFFFAOYSA-N 485.540 3.562 0 40 JHAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 24613667 SUPBMEYZICMRFB-UHFFFAOYSA-N 467.950 3.618 0 40 JHAB O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)C1CCN(c2ccc3nnnn3n2)CC1 25572725 FTEJHUQFQCZRBL-UHFFFAOYSA-N 489.392 3.729 0 40 JHAB CN(C)C(=O)COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)cc1 25657420 OHNGQOQGTRDTHH-HXUWFJFHSA-N 459.546 3.798 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)c(C)c1 27127070 ZTIUIJOLYVHFRY-LJQANCHMSA-N 476.499 3.788 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(Cl)c1 28208066 BIPIJXCKIKKMFK-UHFFFAOYSA-N 458.967 3.875 0 40 JHAB Cc1nc2c(C(=O)N3CCc4ccccc4C3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616479 SFULOADQNHTMPB-JOCHJYFZSA-N 486.597 3.965 0 40 JHAB COc1ccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1S(=O)(=O)N(C)C 32772730 SQEBBYHCNXLADF-KRWDZBQOSA-N 459.593 3.923 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)cc(C)c1 35103908 ISHPZEQMCFZWMV-UHFFFAOYSA-N 455.559 3.757 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccccc4F)o3)CC2)cc1 35268831 ZDKDWIWORHRIMD-UHFFFAOYSA-N 450.514 3.505 0 40 JHAB CC[C@@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 35388185 RJXDNZBMICLCRL-OALUTQOASA-N 497.583 3.710 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCc2sccc2[C@H]1c1cccs1 36443476 DHMYSNOLBVOIKG-QFIPXVFZSA-N 475.661 3.955 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(N[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 40161166 DOPJNIYJBDFFJU-HXUWFJFHSA-N 485.949 3.893 0 40 JHAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2 40390371 DKXJTFGWQRKCEV-HZMBPMFUSA-N 450.326 3.520 0 40 JHAB COc1ccccc1NC(=O)Cc1nc(COC(=O)/C(=C\c2ccccc2)NC(C)=O)cs1 57322597 HTAPMANBWYYMKA-UDWIEESQSA-N 465.531 3.553 0 40 JHAB COc1cccc(-n2nnc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2-c2ccncc2)c1 67262940 GOXLZOKREGGZBX-UHFFFAOYSA-N 468.561 3.917 0 40 JHAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1cccc(C(=O)Nc2cccc(F)c2)c1 71819973 BCDJJXDWQGNRGL-ZJOUEHCJSA-N 456.543 3.742 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cc(F)cc(F)c1)NCc1ccc2c(c1)OCO2 72334028 XXKIUPIEUGQFHH-UHFFFAOYSA-N 495.507 3.860 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)N3CCCCC3)CC2)cc1 101481633 PVAQEMWWEGFAET-AOHZBQACSA-N 491.698 3.623 0 40 JHAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 102306409 YUJJWNZLCNBFRZ-UHFFFAOYSA-N 496.589 3.584 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2CCCN21 106806111 YWNYZYIBJDIZLN-AMZZYFJHSA-N 451.526 3.888 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 113480278 YTMHBTGSCUYGDA-KXPUMZMLSA-N 465.314 3.997 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)c(C)c1 223226608 ATEDTTWHOVCYDH-IBGZPJMESA-N 451.336 3.829 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224108838 WGTSTJWENIJLQB-HXUWFJFHSA-N 450.579 3.909 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccccc32)cc1 224514707 YAEDJQBJPAFUJL-KOSHJBKYSA-N 466.559 3.571 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 224788205 XAXAEDJEYDQIFQ-UHFFFAOYSA-N 499.427 3.508 0 40 JHAB C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1F)S(C)(=O)=O 225045571 TVMDZYJVSUGICV-NSHDSACASA-N 454.936 3.791 0 40 JHAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225558362 JMBKUFHZGGFMHK-QFIPXVFZSA-N 470.591 3.664 0 40 JHAB Cc1cccc(N2CCN(C(=O)Cn3ccc(=O)c4cc(Br)ccc43)CC2)c1C 225731599 ZKONQNPEEKZRFT-UHFFFAOYSA-N 454.368 3.730 0 40 JHAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)c1 225780764 CNJVCOSXWVCLPC-UHFFFAOYSA-N 466.559 3.928 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230022 KEUXWOYRIDJUSH-KTIHBUSBSA-N 454.548 3.503 0 40 JHAB Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccnc1)N1[C@H]2CC[C@H]1CC(O)(c1ccco1)C2 253530820 ZHEJYVKOVUCCHT-AWRGLXIESA-N 456.550 3.871 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)CCC3CCCC3)CC2)CC1 257282059 OSDZVUKUHOTVKD-UHFFFAOYSA-N 473.633 3.948 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 260798474 UDQVWNZHYTVNHH-IQGLISFBSA-N 496.585 3.846 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 260851074 DIHGPFIEXOXDQR-UEVCKROQSA-N 497.646 3.611 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(Cl)c1 408531418 MZFUVTIFCCZWQF-UHFFFAOYSA-N 461.765 3.808 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1OC 408590058 IWRHUOKEXWRGGQ-UHFFFAOYSA-N 482.558 3.781 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)CC1=O 408615561 QRZFWWOSDXUAMO-IBGZPJMESA-N 471.513 3.645 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)Cc2ccccc2)cc1 408621594 NMIOOZPHJFVCPH-UHFFFAOYSA-N 452.576 3.901 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)cc1 408640848 KAHRUAMFBPPKCG-HGEDTPFNSA-N 458.514 3.655 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 408643587 GGJIWVSSONRQLN-ROUUACIJSA-N 452.894 3.540 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)c2)CC1=O 408652616 DPOVXUVEZGFFRV-STZQEDGTSA-N 488.540 3.890 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2C)C1 408652820 DAANARFBSUBFJT-INIZCTEOSA-N 459.340 3.855 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 408655935 DNLBBIJCZARVOT-HNBCFHINSA-N 494.975 3.773 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408658949 SALYMHZOKSUWRP-KRWDZBQOSA-N 485.968 3.621 0 40 JHAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)C[C@H]1Oc2ccccc2NC1=O 408969908 WTNPUAHBOLQPOR-HXUWFJFHSA-N 498.333 3.795 0 40 JHAB CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 409141975 KLPXFTSDQUQASM-INIZCTEOSA-N 477.483 3.848 0 40 JHAB O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 520646041 ADEXJRWFIMURFT-WRUQEBNYSA-N 456.652 3.907 0 40 JHAB C[C@@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 604383112 KBRBCPNAZZXQIR-QNWVGRARSA-N 474.579 3.573 0 40 JHAB biogenic,in-vitro CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)/C=C/c3ccccc3)CCO2)C1=O 643557852 YEQJAXVAOPHIQU-MJAMSPNLSA-N 462.590 3.951 0 40 JHAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cn3cncn3)CC2)C1 643574048 ZICCVRBFWFPQPI-UHFFFAOYSA-N 453.631 3.650 0 40 JHAB COc1cccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)c1 643581491 HKRJOHTUVFESIH-DEOSSOPVSA-N 473.658 3.515 0 40 JHAB COc1cccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)c1 2037905436 FSOKYYYQLKLDEX-UHFFFAOYSA-N 486.634 3.948 0 40 JHAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2238970 UPUHVMYJCCHOTC-MRXNPFEDSA-N 494.621 3.748 0 40 JHAB O=C(COc1nc2ccccc2nc1N1CCOCC1)NC(c1ccccc1)c1ccccc1 2664056 BHPUYBFKOPRKMX-UHFFFAOYSA-N 454.530 3.751 0 40 JHAB CCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(O)n1 2694191 DCZNKNANCLHBKL-UHFFFAOYSA-N 479.967 3.798 0 40 JHAB Cc1ccccc1NC(=O)[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 3144042 IEJOZEYSWKCHAT-JOCHJYFZSA-N 461.905 3.741 0 40 JHAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl)N1C(=O)c2ccccc2C1=O 3301514 HUKMUJMIFOSNEX-INIZCTEOSA-N 483.830 3.556 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc12 3375791 ROTBTXXWADKPPL-UHFFFAOYSA-N 457.943 3.847 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)cc1 6161925 GBZICTYIFIJJFE-KRWDZBQOSA-N 498.996 3.505 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCCN(CC)CC)cc2c1 6193146 YNPFEZVIIOYXRK-JOCHJYFZSA-N 474.671 3.514 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2cc1C 6194994 BXLQROBVRNPUTG-CTIGNXTNSA-N 470.577 3.851 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 8444848 TULKMSSASUBNSW-IMEWXKHHSA-N 450.560 3.823 0 40 JHAB COc1cc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc(OC)c1 8591993 CIYWZMJSFFHIPI-QFIPXVFZSA-N 463.490 3.971 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3nc2O)N2CCC(C)CC2)cc1 8680582 YWUZYXACBGAZHW-DEOSSOPVSA-N 474.565 3.814 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc(C)nc3c2cnn3-c2ccccc2)cc1OC 8877551 RXNQLPMXECHZMU-UHFFFAOYSA-N 463.563 3.592 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O 8882974 AKQXZROCBIFBME-AREMUKBSSA-N 457.486 3.677 0 40 JHAB COC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(OC)ccc21 9077598 RZQQEDLGPBHSKK-QPLCGJKRSA-N 460.511 3.857 0 40 JHAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9119159 KUWWYWLAHBVQHU-UHFFFAOYSA-N 471.598 3.752 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2C)n1C 9299683 UAWSNXYSBJHJBB-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4cccc(C)c4C)cc3[nH]c2=O)cc1 9429662 ICRRVLIOQUSJQL-UHFFFAOYSA-N 478.526 3.944 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 9437404 NFIJVKIPUHSWCE-ZNMIVQPWSA-N 483.945 3.705 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C 9496297 WDAZHFSKTRIVKB-UHFFFAOYSA-N 477.546 3.841 0 40 JHAB CN(Cc1c(F)cccc1Cl)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1 9549088 FHKFZPLCSIJSRI-UHFFFAOYSA-N 467.994 3.992 0 40 JHAB Cc1ccc(NC(=O)COc2ncnc3sc(C)c(C)c23)cc1S(=O)(=O)N1CCCCC1 9562011 IKVCRHNMAIGOOF-UHFFFAOYSA-N 474.608 3.809 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccccc2)c1)c1ccc(-n2cncn2)cc1 9575421 PMLVFPPBHHOILL-OALUTQOASA-N 475.574 3.798 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1ccc2c(c1)OCCO2 9717187 MUPWNCJWLBDYJM-UHFFFAOYSA-N 485.606 3.875 0 40 JHAB O=C(CN(Cc1ccco1)Cc1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9726201 RPECXIFUNGISTG-UHFFFAOYSA-N 459.593 3.767 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccccc1-c1ccccc1 9753537 VSGLCOWSCHSQAE-LJQANCHMSA-N 466.559 3.781 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1c(Cl)cccc12 9872411 FLIWWLNFTUWOHW-QHCPKHFHSA-N 486.981 3.829 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(F)cc2)c1 10130770 VIIGROYMNDHCDV-VXKWHMMOSA-N 479.460 3.917 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCC3)ccc2Cl)C[C@H](C)O1 10221536 OVCNQULJJOIIQS-ROUUACIJSA-N 477.026 3.990 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)NC1CCCC1 10272493 XGGYRPKVNIKHME-HSZRJFAPSA-N 455.967 3.678 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cccc(Cl)c2)cc1 10540743 USAMVTAIUPJWJW-UHFFFAOYSA-N 494.057 3.782 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)NC(C)=O)cc1 11329981 NLSHOKLLIYLPLB-LJQANCHMSA-N 465.472 3.757 0 40 JHAB O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1ccccc1C(F)(F)F 12492603 AKDIQSVBIZMWBR-UHFFFAOYSA-N 484.481 3.733 0 40 JHAB COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)c2nccn2C)cc1 12576201 HBSQDUATISLVKD-IECBHUPTSA-N 496.633 3.615 0 40 JHAB Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 12678587 GMFFUWWXKFEEAP-UHFFFAOYSA-N 454.548 3.847 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NCc1ccccc1 12710022 KCIAUYMCJHENHT-UHFFFAOYSA-N 478.593 3.743 0 40 JHAB O=C(CN1C(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O)Nc1ccc2c(c1)OCO2 12727718 YUUPPAZJVIVMPH-FQEVSTJZSA-N 459.458 3.829 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1CN1CCOCC1)OCc1ccccc1 12737299 WDRGGKZWLOMZJC-HHHXNRCGSA-N 487.600 3.673 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)cc1 12870396 VWYHNJPZOHROOW-UHFFFAOYSA-N 461.996 3.919 0 40 JHAB CCn1c(=O)n(CC(=O)OCc2csc(-c3cccc(OC)c3OC)n2)c2ccccc21 12931358 USRCNCHRIIIKNY-UHFFFAOYSA-N 453.520 3.707 0 40 JHAB O=C(c1csc2c1CCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12995401 WMLBNFIQLYNMND-UHFFFAOYSA-N 458.527 3.792 0 40 JHAB COc1ccc(CCNC(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1OC 13014951 NHPGZOZBOMWEHM-UHFFFAOYSA-N 479.558 3.928 0 40 JHAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 13029209 UWWJBRCQTBCIMC-XMMPIXPASA-N 477.521 3.706 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1 13040810 DWRREESVXMAUBJ-KRWDZBQOSA-N 452.511 3.577 0 40 JHAB COc1ccc(N(Cc2nc(-c3ccccc3)no2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13040827 KHFRIZGZLNNHJD-UHFFFAOYSA-N 479.514 3.912 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(c2ccccc2)c2nc(C)cs2)cc1 13095165 GTKZJETZQDVUDU-HXUWFJFHSA-N 457.577 3.978 0 40 JHAB Cc1ccc(CN(C)C(=O)CSc2nnc(COc3cccc(Br)c3)n2N)c(C)c1 13113160 HIOMOLFZWCREQQ-UHFFFAOYSA-N 490.427 3.701 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CNC(=O)c1cccc(F)c1 13148083 DBKOKKMHJLBXLF-UHFFFAOYSA-N 475.929 3.957 0 40 JHAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3cc(C)ccc3C)CC2)cc(OC)c1OC 13504042 KUXOVMMSXRFSLI-XMMPIXPASA-N 494.640 3.982 0 40 JHAB Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCOCC5)sc4C)ccc32)cc1 13564943 RSGZFTFQEMTUHU-UHFFFAOYSA-N 476.602 3.901 0 40 JHAB Cc1c(CC(=O)NCCN2CCOCC2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 13628351 NNZLHFLCJHJFPH-UHFFFAOYSA-N 460.530 3.814 0 40 JHAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N1CCC[C@@H](C(=O)Nc2ccc(O)cc2)C1 13689739 NXGHNORXXJDPHJ-QQQUVDROSA-N 465.575 3.618 0 40 JHAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1CCc2sccc2[C@@H]1c1cccs1 14244257 KYDUSBNYMHZKCJ-OYHNWAKOSA-N 475.661 3.624 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)c(F)c1F 14274935 SGNOZADFCODPSP-UHFFFAOYSA-N 496.471 3.853 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCC[C@@H](C(=O)N4CCOCC4)C3)cc12 14554714 UHLYKWQSQAVGPU-GOSISDBHSA-N 487.025 3.819 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C[C@H]3OC(=O)c4ccccc43)cc2)cc1 14698369 LGRHHKHIXQRYRT-JOCHJYFZSA-N 467.499 3.728 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C)N1C(=O)COc2ccccc21 15019270 IZZCUWJGYPVFCC-ZDUSSCGKSA-N 457.943 3.686 0 40 JHAB O=C(N[C@@H]1CN(C(=O)NC2CCCCC2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 15671859 CVQVAXHMCVPTBW-JWQCQUIFSA-N 465.594 3.863 0 40 JHAB biogenic,in-vitro CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(CC)ccc3OC)cc21 15781435 RXTXEEADARGTNF-UHFFFAOYSA-N 452.598 3.551 0 40 JHAB CC[C@H](CNC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1 17599212 RXQZGPANNFOQGR-CQSZACIVSA-N 451.474 3.963 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1 17751133 DFUSCVDKBDVIJB-YSZBQJHXSA-N 458.514 3.718 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 18069234 HFMRQEKAKMOWNT-LIONHTAISA-N 463.493 3.651 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 20006297 IWYKYQXWRUGHNP-OAQYLSRUSA-N 474.966 3.886 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 21925228 OMWXRCFPGSFUQB-SANMLTNESA-N 491.979 3.872 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232706 JEZXZLUCQUDUOY-UHFFFAOYSA-N 485.537 3.768 0 40 JHAB O=C(CN1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1)Nc1cccc(F)c1 22788392 NMWDELCHRIXJRI-UHFFFAOYSA-N 458.534 3.757 0 40 JHAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCN(CC)CC3)c(O)n2n1 22854444 MUVDNQMRRWRROY-MRXNPFEDSA-N 450.406 3.548 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1OC 22908302 INXAZEFEZRVJAA-HXUWFJFHSA-N 465.575 3.620 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607341 CLPUUWOGBBHQIA-UHFFFAOYSA-N 492.041 3.906 0 40 JHAB Cc1csc(SCc2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ncnc3nc[nH]c23)n1 26235608 IQDPKLSNINVMLT-LBPRGKRZSA-N 454.537 3.594 0 40 JHAB COc1ccc(-c2cc(NC(=O)[C@H]3CCCCN3S(C)(=O)=O)ccc2OC(F)F)cc1 26390146 GTTHJWNODVOCQS-GOSISDBHSA-N 454.495 3.716 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21 32615668 ZNBUMALDBRNVIV-UHFFFAOYSA-N 495.992 3.957 0 40 JHAB O=c1[nH]c(CNc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc2ccc(Cl)cc12 32759274 DOFSJKJJZHRLTR-UHFFFAOYSA-N 498.948 3.761 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1 32898910 YESQLCBOHVCWGK-LJQANCHMSA-N 484.618 3.999 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287510 VWZSJWMCVFMKHZ-UHFFFAOYSA-N 482.562 3.665 0 40 JHAB O=C(Nc1ccc(Br)cc1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325452 FOMJQZYTKCMLNV-AWEZNQCLSA-N 466.382 3.986 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCC(=O)OC(C)C)ccc4ccccc34)C2=O)o1 33569072 OIPKMNRIPOIDNZ-NDENLUEZSA-N 492.484 3.643 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]1[C@H]1CCCN12 35833251 SQMDTXRIWXMHHW-HSGJQSDISA-N 494.389 3.603 0 40 JHAB Cc1ccccc1OCC(=O)NCCN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O 39478184 PMLLMRNDDCWIKC-LDADJPATSA-N 475.364 3.989 0 40 JHAB O=C1C[C@@H](C(F)(F)F)N(C(=O)COC(=O)c2cccc(OC[C@H]3CCCO3)c2)c2ccccc2N1 40047367 BYMAEVLNSQNPNV-XLIONFOSSA-N 492.450 3.708 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)o2)cc1 40155276 USLMISBTWSYIKI-DLBZAZTESA-N 462.572 3.789 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1 40266385 CREXYQHQGLNEEU-JWQCQUIFSA-N 467.529 3.884 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 44883729 SVSXTMUNHDJDLS-IQGLISFBSA-N 496.585 3.679 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c(C)c1 56896433 PJTGYWCUBBZLJF-RUZDIDTESA-N 482.625 3.988 0 40 JHAB COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)Nc3cc(C)ccc3C)co2)CC1 56949807 ZLQOUUQLOCQUHJ-UHFFFAOYSA-N 477.561 3.605 0 40 JHAB Cn1cc(C(=O)NCC2CCN(C(=O)CSc3cccc4cccc(Cl)c34)CC2)cn1 58196219 YCLXAUANASQLAP-UHFFFAOYSA-N 456.999 3.987 0 40 JHAB CCCCOc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1OC 58657803 TZICQSOMENTNRH-NTUHNPAUSA-N 452.551 3.881 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)c1 67318069 RMLOELMRCITCCS-UHFFFAOYSA-N 453.458 3.761 0 40 JHAB CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1 67870702 PCIPILVDGFNFHI-WRALFONMSA-N 451.684 3.881 0 40 JHAB biogenic,in-vitro COc1cc(/C=C(\C(=O)N2CCCC2)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc2c1OCCO2 95926805 DQLBHRSJBUJEFI-YBEGLDIGSA-N 467.547 3.544 0 40 JHAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 104716409 XECDAPCOQVLMHQ-UHVIJJLKSA-N 487.512 3.841 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 105875902 VRHPYJHFCZUECI-AHUWJOPLSA-N 499.633 3.874 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)s1)c1ccccc1Cl 222803274 SDJIFJQMYCQDCV-UHFFFAOYSA-N 452.989 3.691 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCc2cccnc2)cc1 222956496 DRFZLCYDGMSNHU-GOSISDBHSA-N 467.953 3.856 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223016280 NTCHSJIBURNKEC-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1Br 223079683 XJWFDGQJYOESOO-UHFFFAOYSA-N 465.291 3.550 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223704805 RINCCLXPXQEHCZ-FGZHOGPDSA-N 465.531 3.884 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223815957 LYYNUWRNVDTMEX-QHCPKHFHSA-N 481.568 3.926 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)c2)CC1 223854634 DWNRLCWNDCKCHQ-INIZCTEOSA-N 499.054 3.655 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1Cl 224145384 BNYHTJLDUZKVAC-AWEZNQCLSA-N 475.394 3.660 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 224218949 GPXLKILWMOFZGB-FQEVSTJZSA-N 494.373 3.922 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Cl)cc3)CC2)cc1 224633903 MVHSAOCHQDBPID-UHFFFAOYSA-N 453.029 3.822 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c(C)c1 225707354 OZJBHUANKQMXMU-UHFFFAOYSA-N 488.606 3.926 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 225795794 VCJSDCPRFDRXTP-UHFFFAOYSA-N 469.013 3.840 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(OC(C)C)cc3)S(C)(=O)=O)s2)cc1 225810708 OSSCBGNSOKOFRF-UHFFFAOYSA-N 460.581 3.705 0 40 JHAB Cc1n[nH]c(C)c1NC(=O)CN1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)N(CC(C)C)C2=O 257212101 CBYWCLFVRBMNOM-JOCHJYFZSA-N 469.605 3.686 0 40 JHAB O=C(C[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CC[C@@H]1Oc1ccccc1)N1CCCCC1 257268696 MMUWDXRDWULWPI-ICSRJNTNSA-N 478.515 3.601 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)cc1NCc1ccncc1 257315755 VCQTWAYDHFABET-OAQYLSRUSA-N 471.561 3.681 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccc(C)cc32)cc1 260848675 OXBFMHPLRNFBPY-KBMIEXCESA-N 480.586 3.880 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408597966 XAIYFLQCTYHQON-UHFFFAOYSA-N 466.987 3.810 0 40 JHAB Cc1cc(C)cc(N([C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 408621083 OANNWTMGKTVHPA-SFHVURJKSA-N 483.556 3.826 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2CC)CC1=O 408652831 DAKJIKVPAYYUBM-INIZCTEOSA-N 489.366 3.945 0 40 JHAB 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)c1ccccc1 408664050 YPPKQRURLDPMJI-JYKFVMEGSA-N 460.917 3.633 0 40 JHAB CC(C)(C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 408791475 ZDIKTQMNPOUCMO-UHFFFAOYSA-N 453.402 3.597 0 40 JHAB COC(=O)C(=Cc1cc(Br)c(OCC(=O)Nc2cccc(C)c2)c(OC)c1)C(=O)OC 409047070 MPFZVKHEDNKZPZ-UHFFFAOYSA-N 492.322 3.513 0 40 JHAB COc1cc(C2=N/C(=C\c3cc(Br)ccc3OC(C)=O)C(=O)O2)cc(OC)c1OC 409188374 HAPONGDWIUSCNY-NVNXTCNLSA-N 476.279 3.745 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)COc2ccccc2OC)Cc2cc(F)c(F)cc21 643581568 VNWDMHBUEKOZAB-UHFFFAOYSA-N 489.563 3.850 0 40 JHAB Cc1ncncc1C(=O)N1CCC[C@]2(CO[C@H]3c4ccccc4O[C@](C)(CCC(=O)O)[C@@H]3C2)C1 2037854327 OBGWTWWPDJPYAP-BXTXKUJDSA-N 465.550 3.801 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1376361 YNBBZRPLNBKKKQ-SANMLTNESA-N 480.528 3.506 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)SCC3)cc1 2719903 BNSMMUBPEJHJAR-UHFFFAOYSA-N 453.589 3.688 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 3145953 NVCQSIUAEJPPFA-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB O=C(CSc1cccc2cccc(Cl)c12)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 3216312 CDZATIQXWODQGV-UHFFFAOYSA-N 472.950 3.706 0 40 JHAB Cc1cc(SCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(C)cc1Br 3234685 SDWJLYSGQVFBFM-UHFFFAOYSA-N 466.353 3.746 0 40 JHAB CCc1ccc(NC(=O)Cn2c(=O)n3nc(-c4ccc(OC)cc4)nc3c3ccccc32)cc1 3326671 YDRWRJVOSMEGIJ-UHFFFAOYSA-N 453.502 3.921 0 40 JHAB CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)c1ccccc1OC)C(F)(F)F 3629225 HNTOWHISXWXIAT-JOCHJYFZSA-N 468.472 3.738 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc2c1 6197815 CGHDRVATHWWYSD-NRFANRHFSA-N 479.602 3.875 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 8586288 GAESXKISQQCEHB-JOCHJYFZSA-N 466.586 3.672 0 40 JHAB Cc1nc2sccn2c1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 8707342 QERRUPBFSOOKSU-UHFFFAOYSA-N 469.544 3.897 0 40 JHAB Nn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 8723425 MRVNNHPROPYQSF-KRWDZBQOSA-N 471.970 3.539 0 40 JHAB CN1O[C@@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(C)(=O)=O)C[C@H]1c1ccccc1 8857036 ZFOKARMHCKTADK-WBVHZDCISA-N 478.924 3.744 0 40 JHAB CCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1OCC 9184755 KMUYPLIMFXHHQQ-XMMPIXPASA-N 451.523 3.816 0 40 JHAB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1 9303394 ITBVLVOTRYEWMN-UHFFFAOYSA-N 489.602 3.765 0 40 JHAB Cc1ccsc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9438517 QAOZBERLNFKULZ-UHFFFAOYSA-N 456.973 3.680 0 40 JHAB C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)cc3c2C1 9440725 LYDPUAGYFHLXNW-INIZCTEOSA-N 455.555 3.579 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 9516103 FBVGAKJXLICGAD-JOCHJYFZSA-N 483.590 3.680 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519476 IEQNTFKFPGEHBZ-UHFFFAOYSA-N 461.518 3.637 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc3c(c1)CCC(=O)N3)CC2 9606147 MWNAOSKDGQUNAQ-SANMLTNESA-N 478.570 3.925 0 40 JHAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9846822 OCBQUOSWKHJNOB-YCRPNKLZSA-N 492.022 3.698 0 40 JHAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1 9957629 BOTXEIUNFFNRDU-UHFFFAOYSA-N 462.477 3.619 0 40 JHAB CCOc1ccccc1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 10111069 UEZZWWHWICGRQQ-UHFFFAOYSA-N 474.623 3.877 0 40 JHAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCN(c2nc3ccccc3s2)CC1 10187211 HJMWYCGDZPRBKA-OAHLLOKOSA-N 497.067 3.513 0 40 JHAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 10253774 DQAAZBVQEIOIQL-UHFFFAOYSA-N 455.624 3.992 0 40 JHAB Cc1ccc(C)c(N2C(=O)N(Cc3ccc(Br)cc3F)[C@@H]3CS(=O)(=O)C[C@H]32)c1 10272799 WZMBQDKUTLLJCY-RTBURBONSA-N 467.360 3.813 0 40 JHAB CCOc1ccc(CNC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10448908 OOLVUPRFJWCGQZ-UHFFFAOYSA-N 454.976 3.610 0 40 JHAB O=C(Nc1cccc(Br)c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11764576 NROYPMIEQZCTML-UHFFFAOYSA-N 469.265 3.761 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)cc2)c1C 11915989 FEJMBBKDJNVNAB-UHFFFAOYSA-N 496.501 3.771 0 40 JHAB Cc1csc(=O)n1CC(=O)Nc1nc(-c2ccc(I)cc2)cs1 12003196 UXHOUSLJJUWGNK-UHFFFAOYSA-N 457.318 3.585 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3n2CCOC)sc(C(=O)OC)c1C 12603733 RJKHICDTJRZZIE-UHFFFAOYSA-N 491.591 3.747 0 40 JHAB C[C@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)C[C@@H](C)O1 12603877 XEINNWDMPWDUBD-OKILXGFUSA-N 477.384 3.807 0 40 JHAB C[C@@H](Nc1ccccc1C(=O)NCCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12788006 PEDSNNUEXZRBJS-OAQYLSRUSA-N 472.589 3.935 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc(S(C)(=O)=O)c1)CC2 12986976 KRNMWRGCTXQOFB-SANMLTNESA-N 480.586 3.694 0 40 JHAB CC[C@@H](C)N(C(=O)COc1ccc2cc(Br)ccc2c1)[C@@H]1CCS(=O)(=O)C1 13096554 LEDLBVDGYHBBSD-RDTXWAMCSA-N 454.386 3.795 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 13163438 HEHHSUKHJNQCPW-NDEPHWFRSA-N 498.539 3.670 0 40 JHAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498489 FZMAMIUIEWECLN-UNMCSNQZSA-N 452.603 3.956 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1OC 13505593 ISNCMJNIRBENPC-MHZLTWQESA-N 484.604 3.845 0 40 JHAB Cc1csc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2)n1 13505629 LBPYXSQZPGTFOO-QPPBQGQZSA-N 498.649 3.978 0 40 JHAB COc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)Nc3ccc(C)cc3)c2cc1OC 13634576 TWEREVDMYWJWRS-UHFFFAOYSA-N 479.920 3.770 0 40 JHAB Cc1cc(C)n(-c2ccc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)nn2)n1 14802595 LNIGFOKDNQOHJN-SFHVURJKSA-N 451.552 3.506 0 40 JHAB COc1ccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccc(OC)cc2)cc1 20002920 MAPGALPUFXYUAF-DEOSSOPVSA-N 466.559 3.851 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1cccc(Cl)c1 20801695 OYMPSBYCNJGZJC-PMACEKPBSA-N 475.376 3.522 0 40 JHAB CN(CCOc1ccccc1Cl)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 22242313 BFBGMJDBGPMMFU-GOSISDBHSA-N 455.864 3.957 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 22511577 GMMRQOFCBQWATR-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 23774728 TUJIGHXPZUHLPN-QFIPXVFZSA-N 458.591 3.935 0 40 JHAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(-n3cncn3)cc2)NC(=S)N1C 24747595 UWPZJEYCSMKLDK-LJQANCHMSA-N 483.395 3.804 0 40 JHAB CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)cc1OCC 25748099 WBTIOSDWIFNYPK-UHFFFAOYSA-N 492.642 3.761 0 40 JHAB COc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1 32639718 CMUILLSWXXBAMV-AEFFLSMTSA-N 485.400 3.872 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 32748278 QLURZQDGTQHBNU-CSKARUKUSA-N 460.553 3.921 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2CCN([C@H](C)c3nc4ccccc4s3)CC2)n1 32759560 KZDKCTSBGGCNTF-QGZVFWFLSA-N 460.611 3.994 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1 33087703 XVNYFBVDPHFYIK-UHFFFAOYSA-N 485.631 3.912 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccccc1OC(C)C 34702458 MWFCXOXIJOGRIT-IMEWXKHHSA-N 482.627 3.955 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3ccccn3)CC1)cn2Cc1ccccc1 36354518 MLZNLEOBEQQPPU-AREMUKBSSA-N 484.556 3.726 0 40 JHAB COC(=O)Nc1ccc(S(=O)(=O)NC[C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)cc1 36615230 XRPSIQLHWFUGHJ-LBPRGKRZSA-N 460.478 3.572 0 40 JHAB COc1cccc(-c2noc(Cn3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c4ccccc43)n2)c1 38487298 BAENSHJFJKHBQR-UHFFFAOYSA-N 454.486 3.876 0 40 JHAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 44874486 XRFVXOHXNRKPAB-NRFANRHFSA-N 457.640 3.760 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1 54201016 UFIJFDGHQGHDFF-NRFANRHFSA-N 489.391 3.986 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1Cl 67219071 VUBGHTBVVWOZGB-UHFFFAOYSA-N 490.907 3.822 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCCCc1ccccc1 67291581 KUVYNCCBLIOEEG-UHFFFAOYSA-N 466.582 3.721 0 40 JHAB Cc1nc([C@H](NC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)c2ccccc2)n[nH]1 69432580 HHODWONPDJYGRL-LJQANCHMSA-N 453.959 3.654 0 40 JHAB COCc1nnc(NC(=O)c2cn(CCc3ccc(OC)cc3)c(=O)c3ccccc23)s1 71285297 SNTSFVZCORTCRU-UHFFFAOYSA-N 450.520 3.503 0 40 JHAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 77200640 HMVDTPYOTNZZFM-SFHVURJKSA-N 476.599 3.651 0 40 JHAB O=C(NCCN1CCOCC1)c1cc(-c2csc(-c3ccc(F)cc3)n2)n2ccccc12 96154880 OIJCNKKTQAKWBI-UHFFFAOYSA-N 450.539 3.931 0 40 JHAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@@H]1c1ccc2c(c1)OCO2 103828814 DABRPSOHFKOXEU-HXUWFJFHSA-N 454.504 3.884 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223185928 TXUJTWVFLRLKRA-NRFANRHFSA-N 494.057 3.783 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223254064 DBRYWERVQBIADD-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c1 223292909 ICMVLGZNGOSSKI-YADHBBJMSA-N 450.564 3.662 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)c2ccccc2)cc1 223302394 AFZNRSOVYPVRNH-SFHVURJKSA-N 484.574 3.785 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(C)cc2)cc1OC 223716997 MBZZKMLKHLAXCW-UHFFFAOYSA-N 486.565 3.706 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223763183 FMORIKMVSZJWBU-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(Br)c3)s2)cc1 224917126 AYIQWXVCANHLRR-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225052328 CNTHIDJVSZRLSI-UHFFFAOYSA-N 493.998 3.775 0 40 JHAB Cc1cc(C)c(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c(C)c1 225159643 PXEPPSKTXVLQAY-UHFFFAOYSA-N 461.609 3.974 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2cccc(Cl)c2)cc1 225482704 STPKPNGCBHRPAF-UHFFFAOYSA-N 485.012 3.756 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1 225908345 HJTHYSYQGPVFDS-UNMCSNQZSA-N 495.697 3.505 0 40 JHAB COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCCN3CCCC3=O)CCCO2)cc1 257199922 ABHDRXFBXPYNMQ-AREMUKBSSA-N 454.542 3.722 0 40 JHAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2cn3ccnc3cn2)C1 257219348 DGMAIJHXQAIXAX-HXUWFJFHSA-N 460.509 3.779 0 40 JHAB O=C(N1CCOC[C@@H](Cc2ccc3nccn3c2)C1)C1(Cc2ccccc2F)CCOCC1 257313781 UUCWWCSYUIRZJT-NRFANRHFSA-N 451.542 3.530 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)CN4CC(=O)Nc5ccccc54)C[C@@H]3C[C@@H]21 257324150 WNJYVAHNISQGAA-VHQVNRRWSA-N 461.562 3.611 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@H]3O[C@@H]21 257325322 WSLNLFCNLHKJJQ-PNPBPJFESA-N 491.588 3.620 0 40 JHAB Cc1cc(C)nc(Nc2ccccc2C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)n1 257339343 ZBHPVODPXFENSY-FQEVSTJZSA-N 456.550 3.816 0 40 JHAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 260838513 SLDOYEBISXUDNR-GOSISDBHSA-N 482.558 3.539 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 260890742 QTOUAPBVEIWPPC-XMMPIXPASA-N 473.639 3.542 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 261017950 VTNVAZLRNIQOPJ-PMACEKPBSA-N 491.629 3.704 0 40 JHAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3c(c1)n(C)c(=O)n3C)c1cn(C(C)C)c3cccc(c13)N2 263586930 ZUWZNBDFOCYCAR-HSZRJFAPSA-N 469.545 3.613 0 40 JHAB biogenic CCCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408602459 OEFITMZNRCNPBW-FVIVVMBBSA-N 476.598 3.896 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408639088 FDWAGFXATKHGQY-KKJKGPOCSA-N 472.541 3.737 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1Cl 408652864 DFHAREAMGNARKS-OALUTQOASA-N 452.894 3.900 0 40 JHAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408655990 DZLYEKVUGANVEX-UHFFFAOYSA-N 482.533 3.993 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2OC)cc1 408661020 ANFSDXQCDUFRRZ-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 408666887 TVGDXKRRABVJQR-OAQYLSRUSA-N 494.544 3.771 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)c1 408926419 SXJWKBONVISVDG-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O 409240248 SADAZCIPAPRRPS-NTEUORMPSA-N 458.330 3.846 0 40 JHAB CC(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 409253476 UUYQOKIBAIZXSU-UHFFFAOYSA-N 450.560 3.982 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2cccc(C)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377091 GFFGCOVHLPPLJK-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409393906 ZAUUELOIPYCXEP-CQSZACIVSA-N 470.378 3.991 0 40 JHAB CS(=O)(=O)N1CCC(c2nnc3sc(/C=C/c4ccc(Cl)cc4Cl)nn23)CC1 1505838458 SKUSVVJCSDKIJF-HWKANZROSA-N 458.396 3.802 0 40 JHAB COc1ccc([C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)c2oc(C)cc(=O)c2O)cc1 1547138740 QYRDWUYZPMUHNQ-HXUWFJFHSA-N 467.518 3.561 0 40 JHAB biogenic COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2ccc(OC)c(NCc3ccncc3)c2)cc1 1615525980 LQCPVLSBYBBTCG-VWLOTQADSA-N 474.561 3.757 0 40 JHAB COc1cccc(CNC(=O)c2nc3c(s2)CCN(C(=O)c2cccc(Cl)c2)CC3)c1 2055793283 KSIYSYMEMZCUOR-UHFFFAOYSA-N 455.967 3.976 0 40 JHAB COC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1[C@@H](C(=O)OC)CC2 729917 NBORAMOWSCHNGI-LBPRGKRZSA-N 468.325 3.518 0 40 JHAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cccc(Cl)c2)n1 1372752 BVAHZCBKNYDLNN-UHFFFAOYSA-N 462.897 3.893 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(F)cc1 2372248 UQQSDXWNGKEPQO-IISPMBILSA-N 477.344 3.854 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N1CCc2ccccc2C1 3573379 RQJAYPYRTKMKRZ-UHFFFAOYSA-N 498.535 3.623 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 4388510 WSAAEMDORUFOAN-DEOSSOPVSA-N 489.532 3.832 0 40 JHAB O=S(=O)(c1ccc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc1)N1CCCC1 6346626 GRIQGTZRPFXQRF-HNNXBMFYSA-N 477.637 3.516 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 6409471 PCCAGYVHRBTABX-UHFFFAOYSA-N 496.570 3.834 0 40 JHAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OS(=O)(=O)c1ccc(C)cc1 8383416 GPCVGOMXAGXRRX-STZFKDTASA-N 478.551 3.542 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1 8624688 QYWFLONRDXICJI-OAQYLSRUSA-N 489.605 3.820 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4ccccc34)CC2)cc1 8883620 BBHUOKUVHCSQOS-UHFFFAOYSA-N 465.575 3.658 0 40 JHAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccc(CN2CCOCC2)cc1 8939578 SOSJKQYLXVWPGN-FQEVSTJZSA-N 450.608 3.947 0 40 JHAB CCn1c(CN2CCc3cc(OC)c(OC)cc3C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9126834 BIMHXJVGPAQEBW-UHFFFAOYSA-N 498.649 3.806 0 40 JHAB C[C@H](OC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc2c(c1)OCCO2 9182441 NNQASCKCIZGQJA-RDJZCZTQSA-N 472.925 3.534 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4F)cc3)C2)cc1 9231918 YCNWVCWTVVYFCD-LJQANCHMSA-N 491.519 3.521 0 40 JHAB CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 9243691 AJYNWRCRXKVNOE-OAHLLOKOSA-N 464.397 3.553 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)c1 9366446 LXZCIXLRYBKQIQ-UHFFFAOYSA-N 470.576 3.879 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)cc1 9390555 NWYBQBHJYFHWDS-UHFFFAOYSA-N 474.608 3.618 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)cc1 9517955 HVSBWMJJXQWWFF-OAHLLOKOSA-N 468.560 3.513 0 40 JHAB aggregator CC(=O)Nc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)o2)c1 9518576 FBDHMPBCVDBIQD-UHFFFAOYSA-N 481.578 3.986 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 9580221 PTNOIUWXMIYVRO-UHFFFAOYSA-N 474.922 3.678 0 40 JHAB COc1ccc2oc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c(C)c2c1 9670210 WORIVUZKFJMQBC-LLVKDONJSA-N 456.520 3.831 0 40 JHAB COc1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c(OC)cc1NC(=O)c1ccccc1 9684252 KDJSXZFZIVYCSW-KRWDZBQOSA-N 463.490 3.536 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1)c1ccccc1 9833370 UJXDJWSNLQXBKV-GOSISDBHSA-N 472.574 3.943 0 40 JHAB Cc1cccc(N2CCN(C(=O)COC(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)c1 10200454 UMPKDFHERNUASL-UHFFFAOYSA-N 485.588 3.632 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc12 10335694 SFCDVGFCNBVAIA-QHCPKHFHSA-N 486.981 3.829 0 40 JHAB CC1CCN(CCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 10540705 OYDZMEBLCWRBGR-NRFANRHFSA-N 473.639 3.872 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)cs2)cc1 11002298 AMBBBGSKICCILP-UHFFFAOYSA-N 485.631 3.593 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498241 QMWSLUVQCDFLSI-GIRPNKPCSA-N 480.536 3.971 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC2(N(C)C)CCCC2)ccc1OC 12528946 JRLLYHVNGDEVFD-UHFFFAOYSA-N 473.639 3.510 0 40 JHAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCCCN2CCCCCC2=O)c1 12567920 KUTFVJMKPYAONY-UHFFFAOYSA-N 478.014 3.688 0 40 JHAB CCn1c(CCC(=O)N(C)Cc2cccc(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 12603124 BBXQTJCCPNBVGQ-UHFFFAOYSA-N 463.003 3.551 0 40 JHAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12605347 MQBOUMWTMRKOIC-UHFFFAOYSA-N 460.455 3.578 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 12714731 CZVOREVQEALQDM-NRFANRHFSA-N 495.605 3.871 0 40 JHAB Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 12774562 KMIRGCKEOHVFTL-OAHLLOKOSA-N 457.379 3.602 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12817197 KFOPDKJHNRSZNK-UHFFFAOYSA-N 494.598 3.548 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 12910418 LJBZZAILOKEILN-KPKJPENVSA-N 458.580 3.666 0 40 JHAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCC1(N2CCOCC2)CCCCC1 12928684 VODWSNQVSLDLLR-UHFFFAOYSA-N 491.967 3.645 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1cccc(OC)c1OC 12932832 RAQALMDAWKUIPK-UHFFFAOYSA-N 463.552 3.634 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cs1 12940389 KEICWUFTCMWUOI-QGZVFWFLSA-N 453.495 3.941 0 40 JHAB C[C@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)N(C)c1ccccc1 13039108 BJXXHFJYUZVYPU-KRWDZBQOSA-N 452.532 3.896 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)cc1 13501998 KTCQBBQMKTWFIR-UHFFFAOYSA-N 494.573 3.503 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 13805953 DNXXZHCPMYZUJT-LGVFNWMJSA-N 460.486 3.764 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(Cl)cc1 14244448 WIWDMGDENAWGLU-INIZCTEOSA-N 478.998 3.779 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(-n2cccn2)nc1)c1ccccc1 14313871 HFGBHHVMLTWSBV-UHFFFAOYSA-N 457.519 3.623 0 40 JHAB O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14345221 BPGZSNSENCWASH-UHFFFAOYSA-N 498.914 3.896 0 40 JHAB CCc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc32)c1 16840492 ICINHDXVUMNHTL-UHFFFAOYSA-N 490.604 3.593 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 18830960 KKIFRJRNSLTEBF-UHFFFAOYSA-N 482.071 3.924 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007428 DAAIHTVRGDDEGJ-WMZHIEFXSA-N 482.602 3.779 0 40 JHAB COCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 20448234 DMUMAVAMNNTDMT-UHFFFAOYSA-N 462.593 3.810 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1 21135025 YFPVSVGDNLEERA-UHFFFAOYSA-N 486.572 3.780 0 40 JHAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3nnc4n(C)c(=O)c5ccccc5n34)cc12 21978401 CFOGXHXXDVMTPC-UHFFFAOYSA-N 470.514 3.647 0 40 JHAB COc1cc(C(=O)NCc2ccccc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254325 IDIJRAKDKBOJBU-UHFFFAOYSA-N 472.538 3.739 0 40 JHAB O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 22526343 DVNRGTAUHSWYSY-UHFFFAOYSA-N 490.497 3.918 0 40 JHAB COc1cccc(-c2nc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3C)cs2)c1OC 23042540 HAJTVBWGZWAPFC-UHFFFAOYSA-N 476.576 3.743 0 40 JHAB COC(=O)C(C)(C)NC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 23152478 HYCBXIAYKAZEKE-UHFFFAOYSA-N 466.559 3.764 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 24609178 GCUMJAAZQPJJLT-UHFFFAOYSA-N 471.623 3.658 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)c4c[nH]nc4-c4ccc(Cl)cc4)CC3)n2)cc1 25010666 CMZZLJUJWBLWKD-UHFFFAOYSA-N 478.940 3.747 0 40 JHAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCc1ncc(-c2c(F)cccc2F)o1 25189410 WAYDIKYRMVISJV-UHFFFAOYSA-N 471.460 3.814 0 40 JHAB CCOc1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)CC1 25748818 WWGGNOQUQJCQLY-UHFFFAOYSA-N 479.650 3.738 0 40 JHAB COc1ccc(C(=O)OCc2nc3ccccc3nc2C)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 32722832 JUBMPBZSLALENC-IAGOWNOFSA-N 483.590 3.970 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Sc3nncn3C)cc2)cc1Br 32885525 YVRXQOHUMOAXRI-UHFFFAOYSA-N 455.359 3.538 0 40 JHAB Cc1cccc[n+]1[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)=C(C(=C=N)C#N)N[C@@]1(O)C1CC1 33438480 KGTOZXZPCIFWLP-QPTUXGOLSA-N 475.370 3.548 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2ccccc2)c(=O)c1S(=O)(=O)c1ccc(Br)cc1 35396823 MOQYBZCNLMLWPG-UHFFFAOYSA-N 475.364 3.699 0 40 JHAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)NC[C@H](C)Cn1nc(C(F)(F)F)cc1C1CC1 36615227 XKKYHFXKQVTGAW-VIFPVBQESA-N 455.453 3.602 0 40 JHAB C[C@H](NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)c1ccc(NC(=O)Nc2ccccc2)cc1 40115283 UILWXUOTWZCTAL-HNNXBMFYSA-N 484.516 3.555 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(OCc4nccn4C)cc3)cc2)C1 40119398 MCARHOFYRGJJOG-GOSISDBHSA-N 468.579 3.672 0 40 JHAB COc1ccc(C)cc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(OC)c(OC)cc1OC 40484494 FMLOZDOXJUUALG-JOCHJYFZSA-N 465.510 3.549 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44875090 SZNYADXXZWGBTK-QHCPKHFHSA-N 461.603 3.673 0 40 JHAB CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 48513896 CMTMUOGDQSQENB-KRWDZBQOSA-N 473.643 3.610 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1NS(C)(=O)=O 62566625 RRFBTKRHKGJNGM-CYBMUJFWSA-N 480.637 3.542 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67689739 FITCJIJGQQGAHD-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)c1 85879678 KZKDRKHBDICFMG-YADARESESA-N 451.567 3.950 0 40 JHAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](c2ccc(F)cc2)C(C)(C)C)C1 105638120 UQIKXTSBJGESSM-FXAWDEMLSA-N 451.564 3.735 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 138523480 KGCKEJUPQPWJJE-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2)cc1 169036463 PYGYOWGTBDTLBG-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 216427558 MKUFVRIPEVFRJI-UHFFFAOYSA-N 483.005 3.779 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c2ccccc12 222617787 ZTERUTKLGQNRTG-HXUWFJFHSA-N 468.575 3.743 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223257716 JJJCXFOVBPYBSC-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223799221 PURPMWOBXFRFBF-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)c2C)cc1 224561868 DUHRTHMYZXFQMC-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccccc1C(F)(F)F 224782989 XIVAQHYKYQJJHS-UHFFFAOYSA-N 462.465 3.586 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C(=O)NC(C)C 225824470 JUXCGLRZORZPBM-UHFFFAOYSA-N 478.621 3.778 0 40 JHAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)C4(C)CCN(S(C)(=O)=O)CC4)C3)n2)c1 257339653 ZCQNIWDHFBOHDL-NRFANRHFSA-N 455.624 3.825 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccc(C)c(C)c1)O2 260841655 BHZFLWCSRZTAPR-RUZDIDTESA-N 480.586 3.763 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260871261 AYFPCVMPPSJDKU-AVRDEDQJSA-N 494.057 3.828 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260976381 AMVBJIWBKAQULU-PMACEKPBSA-N 491.629 3.541 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408545154 PXHCSGXIBSGKJS-QFBILLFUSA-N 464.035 3.540 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(C)=O)c3)C2)cc1Cl 408619657 IEHVHOKOUQGKSW-QGZVFWFLSA-N 464.971 3.981 0 40 JHAB CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408626279 VSJJWBXIIUXBSS-INIZCTEOSA-N 450.988 3.771 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1C 408641842 DCVAQHIOLNNHEE-IBGZPJMESA-N 461.470 3.895 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(Cl)ccc2OC)cc1 408645495 KWMUMQFKYCUAHC-UHFFFAOYSA-N 476.913 3.816 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1=O 408647345 WXMCQYPTGUYGDA-XGVDLCCFSA-N 496.563 3.759 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccccc1C 408701560 ZTMHWFIQQRIJMD-UHFFFAOYSA-N 462.637 3.841 0 40 JHAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 409053506 YYCNDKHRADFXMP-UHFFFAOYSA-N 471.985 3.558 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)NCCc1ccccc1 409173225 NTGNVBDKVCPMRO-UHFFFAOYSA-N 495.649 3.568 0 40 JHAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409173356 PKCYHTPNEMFVDT-QGZVFWFLSA-N 458.613 3.921 0 40 JHAB Cc1nc(O)cc(-c2ccc(NC(=O)NCc3ccc(C(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc2)n1 520468775 QEOXWFSMIJNFBH-IAGOWNOFSA-N 475.549 3.729 0 40 JHAB CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C]1C(=O)Nc2ccccc2-c2ccccc21 1560410104 ISURFUGWTTWLNV-UHFFFAOYSA-N 468.402 3.642 0 40 JHAB CC(=O)N1CCC(N2CCC(N3C(=O)NCCc4ccccc4[C@H]3c3ccccc3)CC2)CC1 1615530311 UTAYMJUSZCFSJL-HHHXNRCGSA-N 460.622 3.819 0 40 JHAB C[C@H](Cc1nc2ccccc2s1)NC(=O)[C@@]1(C)C[C@@H](O)CN1C(=O)OCc1ccccc1 1636002452 CZLJYCHXFBZCGN-BUKPSGGLSA-N 453.564 3.506 0 40 JHAB CC(C)(C)OC(=O)[C@@H]1CCCCN1C(=O)[C@H]1CCN(c2ccccc2Br)C1=O 1643154080 LFDKZHURZYGHLU-PBHICJAKSA-N 451.361 3.525 0 40 JHAB Cc1nc(C[C@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)cc(Nc2ncc(C)s2)n1 2037836223 VBYYEAIRMOYAAW-MRXNPFEDSA-N 451.600 3.990 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)cc1 642326 QBDQCVXYNBDGCQ-MRXNPFEDSA-N 453.568 3.744 0 40 JHAB COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)cc1OC 887273 XAKUDUFTXXHNQY-KRWDZBQOSA-N 491.372 3.745 0 40 JHAB COc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1OC 1346379 DIFCZADRGIQMKA-UHFFFAOYSA-N 463.563 3.592 0 40 JHAB CSc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1 1698491 IDDODVNWHPPDDC-UHFFFAOYSA-N 498.612 3.613 0 40 JHAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N21 2125422 JURMBWDWCVAPOS-RBISFHTESA-N 495.535 3.790 0 40 JHAB biogenic CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc12 2712341 LKIPYCDCOCCGGK-AWEZNQCLSA-N 478.423 3.869 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCOC)cc1 2713537 ASLUQSGVXQXSGX-UHFFFAOYSA-N 453.520 3.919 0 40 JHAB Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3220856 UVKQCLSHLWZJLW-UHFFFAOYSA-N 465.575 3.880 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Br)cc1Br 3319990 TXGZNCIMZKXJAL-UHFFFAOYSA-N 457.074 3.736 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2CC)cc1 6878294 NQTRDWUHGFPYED-YLJYHZDGSA-N 493.699 3.783 0 40 JHAB O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2 8672660 PFPHPSQWATWQCI-UHFFFAOYSA-N 472.345 3.565 0 40 JHAB Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 8720355 WMURZKBACNXUEO-INIZCTEOSA-N 455.536 3.660 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 8995103 JHPBCQRWOGJZDN-HHHXNRCGSA-N 488.588 3.641 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cccc2ccccc12 9028285 QOBXSXMLRQMASY-LJJBLSSYSA-N 458.539 3.853 0 40 JHAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nnc(-c2ccccc2)o1 9056710 PVIBVOAVQUVDIU-OAHLLOKOSA-N 499.574 3.661 0 40 JHAB CCOC(=O)N1CCc2c(sc(NC(=O)CC)c2C(=O)Nc2cc(OC)ccc2OC)C1 9144610 SQYDRGVCYPUNSO-UHFFFAOYSA-N 461.540 3.881 0 40 JHAB Cc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9210560 XJYNZXBKEMKXOO-HNNXBMFYSA-N 467.932 3.834 0 40 JHAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1 9227598 BDJMKZJLFGDOIM-UHFFFAOYSA-N 478.555 3.701 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)OC)CC1 9288456 LDOAILNUFVIJAN-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB COc1cccc(-c2nc(CC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)c1OC 9314942 DSGYPQOJRNXENF-UHFFFAOYSA-N 478.574 3.877 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9376687 HJITXOJPDKDBDY-UHFFFAOYSA-N 499.571 3.866 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)nnc2N2CCOCC2)cc1 9468928 OJDSUBVCNJINBY-PZJWPPBQSA-N 455.628 3.686 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9500699 VMZHXWLMHDSJQF-SANMLTNESA-N 495.482 3.810 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC 9509451 HOZZAEHMTQAYIK-UHFFFAOYSA-N 460.596 3.544 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc3c(s2)-c2ccccc2CC3)CC1 9516446 GCVUVUNDVNAEOT-UHFFFAOYSA-N 471.604 3.655 0 40 JHAB CCCn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c2ccccc2c1=O 9545376 HAYJQMQWSOWCTE-UHFFFAOYSA-N 468.579 3.542 0 40 JHAB O=C(NCCC(c1ccccc1)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9547610 YRCKQBBBDJTMDU-UHFFFAOYSA-N 464.587 3.660 0 40 JHAB COC(=O)[C@@H](NC(=O)C1=C(C(=O)O)CCCC1)c1ccc(OCc2ccccc2)c(OC)c1 9553656 JHSZCZPECRNZLH-QFIPXVFZSA-N 453.491 3.560 0 40 JHAB CCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OCC 9562936 CXMAVTNJWGIHFH-WUXMJOGZSA-N 468.550 3.906 0 40 JHAB Cn1c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nnc1-c1cccnc1 9586223 CSKQTFYWEBASQF-UHFFFAOYSA-N 450.593 3.985 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3nc(-c4ccsc4)no3)C2=O)cc1 9608203 JFUGONHZKWAUPF-UHFFFAOYSA-N 476.514 3.811 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)ccc2C)cc1 9666147 KMGDBABURVVPMI-UHFFFAOYSA-N 492.557 3.926 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9672297 UBKQTOWPIFVFKO-UHFFFAOYSA-N 463.515 3.670 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1C 9741955 QPEQCJOKRBLFEG-OAQYLSRUSA-N 465.618 3.867 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc(S(C)(=O)=O)cc3)n2C[C@@H]2CCCO2)cc1 9764372 RJFXDNVAJWVOLC-IBGZPJMESA-N 487.603 3.511 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 9782669 OCFQNVZJENHBID-INIZCTEOSA-N 489.644 3.664 0 40 JHAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(NC[C@@H]2CCCO2)s1 9846634 ATJWHLICSIEHDS-AWEZNQCLSA-N 465.004 3.914 0 40 JHAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9910677 WAYWYNVYFFCTQB-UHFFFAOYSA-N 478.570 3.572 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10445620 ZXRRZBORMSOTDL-CQSZACIVSA-N 468.959 3.627 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(OC)c1 11337004 OAHDTFFFBIVVJD-HSZRJFAPSA-N 468.575 3.841 0 40 JHAB CCCOc1cccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)c1 11914042 AOERPCILEIHHNF-HNNXBMFYSA-N 456.358 3.660 0 40 JHAB COC(=O)C1=C(C)Nc2sc(C(=O)Nc3cc(C)on3)c(N)c2[C@H]1c1ccc(C(=O)OC)cc1 12446704 KZMYTEVLTWEMOF-INIZCTEOSA-N 482.518 3.670 0 40 JHAB COc1ccccc1Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 12517050 MROSLKXLNATZFZ-UHFFFAOYSA-N 467.547 3.712 0 40 JHAB O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 12543881 AZASJCQHIWMEOL-UHFFFAOYSA-N 476.508 3.567 0 40 JHAB COC(=O)c1cc(CNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)ccc1OC 12558596 VZEGMMYGMFFLAR-UHFFFAOYSA-N 469.563 3.731 0 40 JHAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)CC1 12749180 AUMICISVNZFOAO-QGZVFWFLSA-N 464.595 3.712 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3cccc(Br)c3)o2)c1)N1CCOCC1 12772944 WEDOLTRRYROROA-UHFFFAOYSA-N 496.408 3.812 0 40 JHAB CCOc1c(Br)cc(C(=O)N(CC)CC(=O)NCc2cccs2)cc1OC 12846431 XTQKYYMMNFJROQ-UHFFFAOYSA-N 455.374 3.696 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N(Cc1ccc(F)cc1)C1CC1 12910631 LRACIGAPANWQHA-UHFFFAOYSA-N 452.498 3.696 0 40 JHAB CCCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OCCC 13004270 FQIILLKSABCLMZ-INIZCTEOSA-N 455.598 3.707 0 40 JHAB CC(C)c1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 13040298 SJUFEORNUYXLDK-GOSISDBHSA-N 464.031 3.647 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1 13149181 XEXVZCICKHPDTP-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB CC(C)Cn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1ccco1 13403045 FTRNCNVVIAGBEO-GOSISDBHSA-N 467.551 3.580 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(C)c1 13649603 AWWCVWRVJVCMKC-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1NS(=O)(=O)c1ccccc1 13682394 FKIIBMIVFKQRHU-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 14084612 JHGLODVFVUZBTF-HNNXBMFYSA-N 451.420 3.609 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)sc2c1CCCC2 14196321 ILFVFRPZQJYZOV-UHFFFAOYSA-N 457.596 3.573 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 14917844 KVZPFSXYCJDESD-KRWDZBQOSA-N 469.529 3.656 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019286 YWKXQTQNUFHNBJ-INIZCTEOSA-N 451.552 3.649 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(I)cc1)c1ccc(-n2ccnc2)cc1 15022917 HIESLVNGNUGMPP-CYBMUJFWSA-N 453.305 3.516 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)[C@@H]1c1ccccc1OC 19179387 NHZXRFKNOYDZCI-AVRDEDQJSA-N 469.563 3.588 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3ccc(OC(F)F)c(OC)c3)n2c1 22069450 FXYFRHSEIRBASQ-UHFFFAOYSA-N 472.539 3.662 0 40 JHAB O=C(COc1ccc(I)cc1)NCc1nc(-c2ccc(Cl)cc2)no1 22257826 VNFMWXAXTLIMGG-UHFFFAOYSA-N 469.666 3.690 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccc(Cl)cc1 22614172 QKLHZUHFIFHFOP-INIZCTEOSA-N 458.868 3.690 0 40 JHAB CC(C)(C)NC(=O)CN1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 23240778 PIZDIUFTGDQDPC-UHFFFAOYSA-N 473.621 3.661 0 40 JHAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cc(C(F)(F)F)ccc1Cl 23248606 RQWSKIKEJWMYNV-UHFFFAOYSA-N 455.864 3.844 0 40 JHAB CC(=O)N1CCN(c2ccc(Oc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)cc2)CC1 24001791 OLHFEVVZCOXFOE-UHFFFAOYSA-N 481.622 3.601 0 40 JHAB CN(CC(=O)Nc1cccc(NC(=O)c2cccs2)c1)S(=O)(=O)c1ccc(Cl)cc1 24028285 LBVTYCQMFFVYRR-UHFFFAOYSA-N 463.968 3.913 0 40 JHAB C[C@@H](NC(=O)CN1CCN([C@H](C)c2nc(Cc3ccccc3)no2)CC1)c1ccccc1Cl 26630594 NYFSJZHBVHRHOF-RTBURBONSA-N 468.001 3.870 0 40 JHAB Cc1ccc(C(=O)N[C@@H](N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 26841650 CYHKENGJIPADSJ-NBQZKYEYSA-N 454.785 3.702 0 40 JHAB biogenic C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 32776007 CUIONXYWJMOZCS-SECBINFHSA-N 459.329 3.523 0 40 JHAB CCOC(=O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)o2)cc1 33649742 SSYOSTKJNNPQHK-PDGQHHTCSA-N 464.430 3.596 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 33937009 ZHRRVVJEFKEKGQ-VWNXMTODSA-N 480.613 3.988 0 40 JHAB COc1cccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(NC(=O)C(C)C)cc34)CC2)c1 36359406 GOTXQNQRXMYJBF-QHCPKHFHSA-N 450.539 3.719 0 40 JHAB COC(=O)c1cc(F)ccc1NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)cc(OC)c1 40286648 YQWSFNNOMPYMMC-NRFANRHFSA-N 454.458 3.532 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)cc1 41077259 XZRZFTMYGIZJET-UHFFFAOYSA-N 497.891 3.632 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 44848900 HYWMLZQKBOHVCE-HXUWFJFHSA-N 458.624 3.937 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2ccc(F)cc23)cc1 57140410 FNRQUHPCLFVOKG-NNPDTBDGSA-N 453.514 3.813 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57594476 SROQJHBQZPKTFN-QHCPKHFHSA-N 478.597 3.611 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)CC1 58173815 ICKYTPGVXIGJPR-UHFFFAOYSA-N 455.558 3.931 0 40 JHAB Cc1csc(CCNS(=O)(=O)c2c(Br)cc(F)cc2Br)n1 62580295 XJXGRNWJIUNURU-UHFFFAOYSA-N 458.172 3.637 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)Nc1ccccc1-c1ccccc1 89851209 CGYRJXGTCOOATN-UHFFFAOYSA-N 469.994 3.952 0 40 JHAB O=C(c1ccccc1)N1CCc2nc3cc([C@H]4CCCN(C(=O)c5ccccc5)C4)nn3c(O)c2C1 100493001 ZMCUCRQXOTVVCO-NRFANRHFSA-N 481.556 3.653 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 107619239 NTNQVCFQJNOOMT-QGZVFWFLSA-N 467.595 3.591 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](SC(=S)N3CCN(Cc4ccccc4)CC3)C2=O)cc1C 113563322 JCDDJRPFZWXHIK-OAQYLSRUSA-N 453.633 3.771 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 139080896 JXXBFHCSQKLKDZ-MRXNPFEDSA-N 489.366 3.999 0 40 JHAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218216979 NYGLKNUWDMPYNP-BBTUJRGHSA-N 481.412 3.611 0 40 JHAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 222732129 PMJVJWWLFFKDDE-FQEVSTJZSA-N 476.573 3.989 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 223712923 VUWKNNJKONWJEA-QZTJIDSGSA-N 498.390 3.557 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1OC 223716399 VTRWNOCOVQNGKO-DHIUTWEWSA-N 450.564 3.807 0 40 JHAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1C 223941915 BBRNUPSDNVCVLD-UHFFFAOYSA-N 483.005 3.833 0 40 JHAB COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 224480599 LPLZRVVSKMWLHB-OAHLLOKOSA-N 452.598 3.757 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)c(C)[nH]1 225446276 HZLHJBJHUBBUGP-RTWAWAEBSA-N 455.609 3.884 0 40 JHAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(OC)c(OC)c1 225539764 RIRCRIAJMJHEKK-YLJYHZDGSA-N 464.559 3.511 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225546986 OZJNLEZCURWHMX-LJQANCHMSA-N 465.015 3.888 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225716361 OSMKOKFGFCITBJ-XMMPIXPASA-N 487.666 3.873 0 40 JHAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1 257213467 CHRZAHZZCFZSQG-FQEVSTJZSA-N 468.575 3.694 0 40 JHAB CCc1c(C)nn(-c2ccc(C(=O)NS(=O)(=O)c3cccc(Br)c3)cc2)c1C 257213506 CHVNFKPSLARBAO-UHFFFAOYSA-N 462.369 3.933 0 40 JHAB O=C(C1CCN(CCc2ccccn2)CC1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257266796 MEOCNETXYLOXAA-HSZRJFAPSA-N 462.573 3.548 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 260921307 TYROPQDFOUUGES-YADHBBJMSA-N 487.666 3.873 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 408605769 NKTYAFFZFVINAQ-LLVKDONJSA-N 477.366 3.715 0 40 JHAB COc1ccccc1N(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1ccccc1 408614378 BOGSRPYMWSBNLN-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB CC(C)OC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408661192 BLDJOROQKQMMOJ-GOSISDBHSA-N 454.523 3.781 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1 408661215 MFEVFFHMLTVEBN-RTOPAQNCSA-N 462.502 3.610 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OCC)cc2)cc1 408662502 JCNADNRTLGADGO-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1C(=O)N1CCCCCC1 408693261 LRTURDFYXZAUFS-UHFFFAOYSA-N 487.622 3.898 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(F)(F)F)C1 408713752 SIVJFSQKKJYAHH-ZDUSSCGKSA-N 460.449 3.893 0 40 JHAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 409057511 PLLKHLZEEDGRHO-UHFFFAOYSA-N 461.898 3.794 0 40 JHAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 409074547 VHOXRGCZHSFJKL-UHFFFAOYSA-N 473.986 3.511 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1 409184950 ZCNVXGFDNJTPEF-ODLFYWEKSA-N 454.504 3.530 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2nccs2)n1C 409351139 WJDOCEVJOIJZHX-SECBINFHSA-N 471.395 3.800 0 40 JHAB O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1)C1CCN(c2ccc3nnnn3n2)CC1 519126571 CTCMYAJPDZLSRJ-UHFFFAOYSA-N 484.442 3.581 0 40 JHAB Cc1ccc(C2(C(=O)N3CCC4(CC3)NC(=O)[C@@H]3CN(Cc5cc(F)ccc5F)C[C@@H]34)CC2)cc1 585106325 UVWOJYRGTMACSE-PKTZIBPZSA-N 479.571 3.544 0 40 JHAB CCCc1ccc(OCc2ccccc2)c(CN2CC[C@H](O)[C@@H](N3CCN(C)CC3)CC2)c1 585262337 MWMFJHQOEPOUJA-SVBPBHIXSA-N 451.655 3.791 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c(C)o1 1549174463 JDMLAQHCDILPLK-JOCHJYFZSA-N 451.567 3.607 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccc(C(F)(F)F)cc2)nn1 1889269647 IDRXCJSOTPFZBK-UHFFFAOYSA-N 464.444 3.647 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NCc2ccc(F)c(F)c2)[nH]1 2332241954 SKJDDBHHLKCPBJ-DYJHZFTCSA-N 468.548 3.751 0 40 JHAB COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 927639 HXLOSJPFQUBGRN-UHFFFAOYSA-N 480.572 3.816 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2C)c1 976926 WFEGHAQDVLGHKY-UHFFFAOYSA-N 459.959 3.988 0 40 JHAB COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)c1 980582 GFCDDYKAPAQHKO-FNUHDPNESA-N 498.626 3.574 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)ccc12 2102999 IEHLEPKJVREKNN-JTSKRJEESA-N 451.519 3.993 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1F 2208387 SBJUEEXPJDEMMO-JKALPCAWSA-N 456.926 3.591 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2N)c1 2349510 YRWXLENIWGADHH-UHFFFAOYSA-N 454.300 3.739 0 40 JHAB COC(=O)c1ccc(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1 3253172 OUVRUGRKSRTIJW-QGZVFWFLSA-N 465.527 3.970 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCCC2(CCCCC2)C1 6408723 ZQNMZAZZOHOTQA-QFIPXVFZSA-N 450.587 3.605 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 8676828 RFTMGHUHMQJRFQ-NRFANRHFSA-N 480.500 3.663 0 40 JHAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 8831246 YTCYUTBQXJGXQP-UHFFFAOYSA-N 463.494 3.766 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)cc1 8939734 GHLUQOPEJVOBLL-UHFFFAOYSA-N 458.975 3.525 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)c1 9015035 WDONRVDWCRRWID-IBGZPJMESA-N 457.578 3.966 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@H]1c1ccc(Cl)cc1Cl 9123853 XLMCVWRHUTWKSL-GOSISDBHSA-N 489.359 3.618 0 40 JHAB O=C(COC(=O)/C=C/c1ccc(I)o1)NC12CC3CC(CC(C3)C1)C2 9137572 IBGBGSRMCWQGKL-DUXPYHPUSA-N 455.292 3.526 0 40 JHAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)n2N)cc1OC 9316191 UYHLQPFWAONUTA-JTQLQIEISA-N 451.911 3.588 0 40 JHAB CCc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)c1 9378528 BBOKOAMNMMATNG-UHFFFAOYSA-N 468.531 3.854 0 40 JHAB Cc1cccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)c1 9405136 BZYGZHCUDSIFDA-UHFFFAOYSA-N 451.939 3.927 0 40 JHAB CSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1 9431817 HRPLQWMNSNTTEY-INIZCTEOSA-N 468.044 3.979 0 40 JHAB CCc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9463066 ZHQCVDLFFIXALY-IBGZPJMESA-N 466.397 3.606 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9469151 YZEDTTHSSFBCSZ-SANMLTNESA-N 499.567 3.688 0 40 JHAB Cc1noc(C)c1CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F 9590722 OTGCKHYIECOSHW-UHFFFAOYSA-N 489.516 3.978 0 40 JHAB O=C(CSc1nnc2ccccn12)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9634279 GTGJRDJORPXRIT-UHFFFAOYSA-N 480.015 3.678 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ncc(Cl)cc1Cl 9788301 SPHXUVPRZMABGE-QMMMGPOBSA-N 453.250 3.569 0 40 JHAB CCOc1cc2c(cc1OCC)CN(C(=O)Cn1c(S)nnc1-c1ccc(OC)cc1)CC2 9990160 GKLLJLZMYKNXKU-UHFFFAOYSA-N 468.579 3.625 0 40 JHAB CCOc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(Br)cc2)n2nnnc2N3)cc1 10295879 ODJDUXKZOAYDHG-GOSISDBHSA-N 466.299 3.692 0 40 JHAB COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2ccc(Br)cc2)cc1 11859468 VXYPYRHWPZGNPC-OAQYLSRUSA-N 498.381 3.902 0 40 JHAB Cc1ccsc1CN(C(=O)c1cc(=O)c2cc(Cl)ccc2o1)[C@@H]1CCS(=O)(=O)C1 12062560 YYXFMOIBUQXHLE-CQSZACIVSA-N 451.953 3.646 0 40 JHAB O=C(COC(=O)COc1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 12621898 HEAFVXSZVLTWKV-UHFFFAOYSA-N 498.960 3.605 0 40 JHAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccccc3F)o2)CC1)Nc1ccccc1Cl 12754874 SZRMUOUEZNKZLR-UHFFFAOYSA-N 470.932 3.850 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1OC 12855259 DXPSCEMRGBNSDC-SFHVURJKSA-N 490.622 3.590 0 40 JHAB CCc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)s4)C3)ccc12 12880133 OCPRYXLZPQGXIC-INIZCTEOSA-N 461.561 3.732 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)c(Br)c1 12922663 BDCMDEZVNKWKML-MRXNPFEDSA-N 499.203 3.832 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 13110055 DJVBYXFTYIDRNY-ZRFOIIEFSA-N 483.615 3.694 0 40 JHAB C[C@H](NCC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1ccc(S(N)(=O)=O)cc1 13112867 UTLMTZLLUBYUBN-INIZCTEOSA-N 497.642 3.795 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CSC1=N[C@@H](c2c[nH]c3ccccc23)NC(N)=N1 13579098 LZNUTVXLHFYGGR-SFHVURJKSA-N 471.384 3.883 0 40 JHAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 13680950 IGFQCZPAFIZPLN-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1 13712822 BBJWBRFUUVRNRJ-MGPUTAFESA-N 450.516 3.865 0 40 JHAB CCCCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(OCCC)cc3)nn2c1=O 13804419 VOIJHQBWQNHEDD-QJOMJCCJSA-N 477.586 3.617 0 40 JHAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 14291834 GZNIYPODBLJVID-UHFFFAOYSA-N 456.608 3.965 0 40 JHAB Cc1nn(CC(=O)c2cc(C)n(-c3nccs3)c2C)c(C)c1S(=O)(=O)N1CCc2ccccc21 14375370 MJZYGJYSOZKKET-UHFFFAOYSA-N 495.630 3.998 0 40 JHAB COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 15224580 NFFMITISNSYSPG-UHFFFAOYSA-N 450.988 3.988 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C 15332829 YCOZKXIUQWVABN-IBGZPJMESA-N 496.633 3.630 0 40 JHAB Cc1ccc(NC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)cc1Br 15858659 VUCRHEQSYHFECQ-UHFFFAOYSA-N 451.342 3.712 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1c(C)cccc1C 17972991 SWPMGCVOEFSGQU-UHFFFAOYSA-N 485.540 3.819 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 18075558 SXOIOHZNCBQNHR-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 20109221 QEUFUSDRLOUWJJ-UHFFFAOYSA-N 484.984 3.947 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1OCC(=O)O 20290142 AYWPGGOYVAHVBH-ODLFYWEKSA-N 484.530 3.841 0 40 JHAB CCN1CCN(CCOc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc3c2)CC1 20590994 UEDGADCQNMKJIM-UHFFFAOYSA-N 452.551 3.802 0 40 JHAB biogenic CCNC(=O)COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1OC 21360262 MGESTRCHAJAEQA-VWLOTQADSA-N 461.518 3.990 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1 22230358 LLLCTLYKEMJRPA-QGZVFWFLSA-N 460.449 3.953 0 40 JHAB NC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCN(Cc1ccccc1)C2 23153836 KZAKCFIYWZAXKS-UHFFFAOYSA-N 459.527 3.764 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc1 24108487 MWQOEKMIMFHMMY-HSZRJFAPSA-N 489.663 3.727 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24528635 SXDRMMUDVIVZCD-UHFFFAOYSA-N 491.919 3.816 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2)cc1 24716121 FILNMVVJBFSDHU-QHCPKHFHSA-N 499.658 3.685 0 40 JHAB COc1cccc(NC(=O)CN(C)[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)c1 24972570 XXZMLQKBUWVTHP-HSZRJFAPSA-N 459.502 3.690 0 40 JHAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 26090300 BZTUOGBSWNWDJJ-UHFFFAOYSA-N 476.627 3.884 0 40 JHAB O=C(Cc1csc(N2CCCC2=O)n1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 26791482 GOODFLWTPLLCGU-UHFFFAOYSA-N 455.561 3.879 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32640374 GDJWPUGWNHXIOY-OALUTQOASA-N 464.012 3.670 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1 32889144 WIOFIABTEGPGRE-NRFANRHFSA-N 467.522 3.711 0 40 JHAB O=C(Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 32931770 QZWXAUCMXYLXFT-UHFFFAOYSA-N 480.521 3.642 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 33154890 PYLNQBYANVIWKY-DLBLZJNESA-N 476.598 3.930 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)o1 33782538 ZYQWCLHCGSTPKX-UNOMPAQXSA-N 462.458 3.747 0 40 JHAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 38634431 RLXZCCBIHFZWOS-UHFFFAOYSA-N 485.027 3.599 0 40 JHAB O=c1c2scc(-c3ccc(Br)cc3)c2ncn1Cc1cc(=O)n2ccccc2n1 38653567 CUUHXJUDOFLCHR-UHFFFAOYSA-N 465.332 3.944 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2cnsn2)c1 40150782 XCNFRERWLMLUQW-UHFFFAOYSA-N 450.517 3.752 0 40 JHAB Cc1cc(C)cc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 44874167 YLXYLIFYAUOCBV-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB COc1ccc(OCC(=O)Nc2cccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2)cc1 96116430 XHOYWAJHXURXEO-GBXCKJPGSA-N 451.567 3.707 0 40 JHAB biogenic O=C1C(=O)N([C@H](C(=O)c2ccccc2)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 97955786 VZOMHWBENMOUSC-KNQAVFIVSA-N 472.884 3.701 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1cc(OC)ccc1OC 103828726 PAWVDUYNQMXURP-HSZRJFAPSA-N 499.589 3.922 0 40 JHAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1 141102842 VGDJEFCLJIZRQW-MRXNPFEDSA-N 488.382 3.654 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)s1 222729876 ZZPVELFRHDENBY-UHFFFAOYSA-N 454.643 3.529 0 40 JHAB COc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1 222892289 FELUYIKRQOTERP-FXBPSFAMSA-N 464.518 3.825 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223622330 GBQRTOFTHDGFLE-FQEVSTJZSA-N 493.629 3.991 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 223826965 YWWNOKGQNOUKBW-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 223998467 XOYGGKPCXIEFGC-UHFFFAOYSA-N 497.642 3.640 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224289253 XXAKVBPNJMQDTM-QFIPXVFZSA-N 494.057 3.612 0 40 JHAB CCc1ccc(O[C@H](CC)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224417436 HXLXKZRKMAQKME-XMMPIXPASA-N 474.623 3.776 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)s1)c1ccccc1 225175517 JVZKIMYYTOVGDS-UHFFFAOYSA-N 451.533 3.577 0 40 JHAB C[C@H](NC(=S)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225959986 VQICMDWAYYPKNA-SFHVURJKSA-N 460.607 3.881 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@H]3CCCN3C(=O)c3cccc(Cn4cccn4)c3)ccnc12 257264124 LTAUAAUZDPQWJA-HSZRJFAPSA-N 483.576 3.624 0 40 JHAB COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)c2ccccc2Cn2ccnc2)cc1 257267419 MHFTYLFHDLTOCO-ZSQFBXSQSA-N 472.589 3.825 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)cc1NCc1ccccn1 257273286 NFZNUFIFTFHCEV-NRFANRHFSA-N 455.562 3.981 0 40 JHAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)c1 257277613 NYSTWLZPMYINIE-NRFANRHFSA-N 459.550 3.829 0 40 JHAB COc1ccc(Oc2cccc([C@H]3CN(C(=O)c4cncc(-c5cncnc5)c4)CCO3)n2)cc1 257290621 QDQAULBTWQKQGK-XMMPIXPASA-N 469.501 3.948 0 40 JHAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(Cl)c2OCC(=O)O)C1 257314562 UXMHNWXPROTRAY-YYDVJCTNSA-N 465.905 3.793 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260885838 CMJRXLRSRTUXCZ-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408547635 KLPWFSGGXFZNRN-UHFFFAOYSA-N 458.367 3.538 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)o2)c1 408636573 AJRCJRVLPQWWML-UHFFFAOYSA-N 477.926 3.848 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@H]2C1 408642100 NTQWWJUZEDOHBZ-SSKFGXFMSA-N 462.477 3.630 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c1 408665765 QFQAKOQNFYBSEX-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408667157 QJMZBMSRRMUOMV-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408673973 YCIMQEXIEJSXKT-LPTQZCDUSA-N 464.905 3.754 0 40 JHAB Cc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c(C)c1 409028473 NJJOGBRYFDDSJD-UHFFFAOYSA-N 459.008 3.912 0 40 JHAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C1 585279630 DUAMROABKABKBY-XMMPIXPASA-N 492.403 3.911 0 40 JHAB CCOc1ccccc1CN1CCC2(CCCCOCCCNC(=O)[C@H](CC(C)C)NC2=O)CC1 643581732 VWGARYBCZOTFJL-DEOSSOPVSA-N 487.685 3.905 0 40 JHAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cn(C)nc2C)Cc2ccccc21 643587580 IDVGFTHOTDHTEU-UHFFFAOYSA-N 459.594 3.630 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccccc3C(=O)OC)cc2c1 918518 SLJAAFLTXAUOBM-UHFFFAOYSA-N 496.541 3.698 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccccc2S(=O)(=O)CC(=O)N2c3ccccc3C[C@@H]2C)cc1 929809 MIFHJOSQZUJYPB-IBGZPJMESA-N 478.570 3.764 0 40 JHAB Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)ccc1-n1cnnn1 934130 JTKBSALQYHDDGX-UHFFFAOYSA-N 455.490 3.640 0 40 JHAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S 1073362 OKKHDSCMPVTYFR-QGZVFWFLSA-N 461.971 3.704 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2nnc(SCc3ccc(C(F)(F)F)cc3)n2C)cc1 1391710 PVZRNPHMHWUKIF-UHFFFAOYSA-N 456.515 3.913 0 40 JHAB O=C(CCNC(=O)c1ccco1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 2634000 OCJQMUPEGUBOOV-YBEGLDIGSA-N 482.345 3.559 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1 2693211 NQPBBJVRFISVHW-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB C[C@@H](OC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)Nc1ncc(Cl)cc1Cl 3424535 LQHNJXXPYQRTIO-LLVKDONJSA-N 477.300 3.933 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(Br)c1OC 3456109 CSUQYTPGTOLOML-UHFFFAOYSA-N 483.384 3.893 0 40 JHAB CC(=O)N[C@H]1[C@@H](O)O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 5339551 BMOPHWKYXVHVMF-MJOVFQHFSA-N 491.584 3.596 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 8831649 IRSPVVAQPHZVMM-UHFFFAOYSA-N 459.015 3.844 0 40 JHAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9087760 RJYNYXRVPJSOJH-JPYYHWIRSA-N 453.473 3.783 0 40 JHAB Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4)nn23)cc1 9116726 QNVCIZWVTKBBRY-UHFFFAOYSA-N 474.011 3.899 0 40 JHAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)c(Cl)c1)c(=O)n2Cc1ccccc1 9119976 YTHHOYDOUPFGAG-UHFFFAOYSA-N 497.958 3.885 0 40 JHAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)[C@@H](CCSC)N1C(=O)c3ccccc3C1=O)CC2 9130496 WTMGIUJLLWUJMM-FOIQADDNSA-N 468.575 3.567 0 40 JHAB biogenic CCOC(=O)c1cccc(NC(=O)Cn2ccn3nc(-c4ccc(Cl)cc4)cc3c2=O)c1 9327583 HAENPQIYKZJOBT-UHFFFAOYSA-N 450.882 3.632 0 40 JHAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1c(Cl)cccc1Cl 9373429 CHEYTWZQJLRAEW-UHFFFAOYSA-N 491.418 3.954 0 40 JHAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(I)cn2)c1 9427602 OCHNCYYWAQJLHT-UHFFFAOYSA-N 455.321 3.848 0 40 JHAB Cc1cccc(Nc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)c1 9467861 WDZHDUNUHBKHGL-UHFFFAOYSA-N 462.622 3.903 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9468708 VZAWWAFKOBXEKE-UHFFFAOYSA-N 452.429 3.771 0 40 JHAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 9490895 QZUFFUQFWSZXRU-OAQYLSRUSA-N 483.556 3.525 0 40 JHAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(I)cn2)cc1 9504391 RZKLTXBSDWOEHX-UHFFFAOYSA-N 455.321 3.702 0 40 JHAB Cc1ccc(NC(=O)CSc2cc(C)c3ccccc3n2)cc1S(=O)(=O)N1CCOCC1 9511972 APQUMDJKWDWJJO-UHFFFAOYSA-N 471.604 3.603 0 40 JHAB Cc1ccc(Cn2c(=O)c3c(nc4n3CCCN4c3ccc(Br)cc3)n(C)c2=O)cc1 9519004 BWOGVYHFGULTIQ-UHFFFAOYSA-N 480.366 3.558 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 9540165 OXQJPGFPIZGYAA-OXQOHEQNSA-N 472.513 3.704 0 40 JHAB COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1 9573669 SYMJUCQVHNHUQB-UHFFFAOYSA-N 469.542 3.826 0 40 JHAB Cc1cc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9582256 SBFPVQIHDICCHM-HXUWFJFHSA-N 466.559 3.979 0 40 JHAB Cc1ccc2nc3c(c(C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)c2c1)CCCC3 9592219 BAUFJVKVVWPMLB-UHFFFAOYSA-N 465.575 3.695 0 40 JHAB CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)nc2ccccc2c1=O 9663331 WAOWIRQJHSSDIW-UHFFFAOYSA-N 488.635 3.568 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1=O 9668510 LLVDGVFUXXBWIN-IBGZPJMESA-N 455.580 3.551 0 40 JHAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9788985 VDBVTDDVVIJTNQ-UHFFFAOYSA-N 461.543 3.783 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnnn3Cc3ccccc3)[C@H](c3ccco3)C2)cc1 9833371 KVQQTAOZSJDDOH-NRFANRHFSA-N 474.546 3.793 0 40 JHAB C[C@@H](Oc1ccc2c(c1)[nH]c1ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9834778 PFEANLVGJVAGFN-QGZVFWFLSA-N 479.558 3.748 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(COc2ccccc2)cc1 9835572 LHUVSPDFVFWYQZ-UHFFFAOYSA-N 459.546 3.813 0 40 JHAB CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 9847279 ZROURLOPGZEMEA-DEOSSOPVSA-N 481.574 3.944 0 40 JHAB Cc1nc(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 9949920 RJMKITXJUWLHGW-INIZCTEOSA-N 453.655 3.667 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(F)cc2)cc1 9974318 PXXSLYUAAJSUNW-VXKWHMMOSA-N 479.460 3.917 0 40 JHAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cccc(I)c2)CC1 10010374 ODEYEPJHLCVUSK-UHFFFAOYSA-N 483.737 3.865 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1ccc(Cl)cc12 10335756 CWKQJGUSWPWVQA-QHCPKHFHSA-N 486.981 3.619 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC)cc2)cc1 10445510 HFQRBAPQANTTMO-UHFFFAOYSA-N 453.516 3.950 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Br)s3)CC2)cc1 10501448 URUVFNICIKTPCE-UHFFFAOYSA-N 471.442 3.579 0 40 JHAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)c(C)c1 10603044 LSOWESHYZRQVRL-SFHVURJKSA-N 470.547 3.867 0 40 JHAB COc1cccc(-c2nc(COC(=O)CCn3c(=O)n(C)c4ccccc43)cs2)c1OC 11963027 DWUYAAJNNMPICL-UHFFFAOYSA-N 453.520 3.614 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(c2=O)SCC3)cc1OC 12140670 MNBURVCBTQGXBL-UHFFFAOYSA-N 495.626 3.969 0 40 JHAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCN3CCCCC3)c(=O)cc21 12654593 WNPWUOPAHIUPAL-NRFANRHFSA-N 467.610 3.844 0 40 JHAB biogenic COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)N2CCCC2)cc1 12683685 VTYVJKAAAFTSIH-QHCPKHFHSA-N 492.041 3.700 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)ccc1C 12687865 YUHCMTQSTNAQLW-UHFFFAOYSA-N 495.626 3.837 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)C3(Cc4ccccc4)CCCCC3)CC2)c1 12810109 NBUUNWGNMKEULI-UHFFFAOYSA-N 468.619 3.915 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccccc1 12888957 VALKJOLTPXTPLD-NENVWEAUSA-N 465.619 3.882 0 40 JHAB biogenic Cc1ccc(NC(=O)CN(C)C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1 12913077 GNDNNCINADIGHU-UHFFFAOYSA-N 458.440 3.579 0 40 JHAB COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1Br 12931672 ZBRCYTOTPBZULU-UHFFFAOYSA-N 467.385 3.814 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N(Cc1ccccc1F)C1CC1 12931856 AQUGLCMFPOWTEW-UHFFFAOYSA-N 452.498 3.696 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12974163 WEWMEYBJPBYDDP-UHFFFAOYSA-N 475.929 3.957 0 40 JHAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507157 ZRGQJMNSUFVFLH-RUZDIDTESA-N 490.560 3.636 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686310 FOSPQSVOOVWCIN-LJQANCHMSA-N 451.976 3.663 0 40 JHAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 14008196 MUXVSHOLNZLQNF-SFHVURJKSA-N 454.552 3.917 0 40 JHAB CCCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2c1=O 14114104 OHFNDJPQWFWPBQ-UHFFFAOYSA-N 468.579 3.624 0 40 JHAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1C[C@@H](O)c1ccccc1 16042159 MAXJDDNQLDCTFP-OASJLCFRSA-N 451.526 3.586 0 40 JHAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 16066486 YNPMZQAXOPHUAG-UHFFFAOYSA-N 487.453 3.538 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(C(F)(F)F)ccc1Cl 16248275 IHOIRVVENQPYIK-UHFFFAOYSA-N 493.910 3.613 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 19818369 NGINVHMQVOIWCK-NHCUHLMSSA-N 453.564 3.910 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 19823000 DPCLLCPGHHMPQS-UHFFFAOYSA-N 492.689 3.732 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(F)cc2)cc1 20049178 PIBZULWRZJWSNM-UHFFFAOYSA-N 494.548 3.532 0 40 JHAB COc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(c5ccc(F)cc5)CC4)nc3C2)c(OC)c1 20101921 AEQHMWXIJGQOQV-KRWDZBQOSA-N 462.525 3.872 0 40 JHAB C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466870 YCEOPXSQSZBSFW-JWPGLAJUSA-N 477.649 3.885 0 40 JHAB biogenic,in-vitro CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nccn2-c2ccc(Br)cc2)c1 21593544 JRMCBTBCQIVXCH-UHFFFAOYSA-N 495.424 3.616 0 40 JHAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2ccccc2N1 22242421 RIVVRRWTCGSLHA-SFHVURJKSA-N 475.448 3.655 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(-n2ccnc2C)cc1)S(C)(=O)=O 22521769 KELJQHRTAOFJDR-MRXNPFEDSA-N 460.987 3.613 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccccc2Cl)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697940 RGHQQSYCZUWURB-DEOSSOPVSA-N 496.995 3.823 0 40 JHAB CCn1c(SCC2=C(C(=O)OC)[C@H](c3ccccc3)NC(=O)N2C2CC2)nnc1C1CC1 22831397 FOMXVPZDZXQOJD-IBGZPJMESA-N 453.568 3.624 0 40 JHAB CCCn1c(Cn2cc(C(F)(F)F)cc(Cl)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 22983431 QBPXYZPUWXKESQ-UHFFFAOYSA-N 476.908 3.579 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 23695241 UCKUJFRGKNSLRZ-HOTGVXAUSA-N 466.987 3.635 0 40 JHAB O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccccc1OC(F)(F)F 24838411 LXFAZJZXAVPOFP-UHFFFAOYSA-N 478.467 3.568 0 40 JHAB CN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCCCC1 25139979 QFRXHJQIYGCOOG-UHFFFAOYSA-N 455.624 3.598 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccccc1OC 26688766 UUMIJBDPIAZOIU-OAQYLSRUSA-N 489.528 3.855 0 40 JHAB CNS(=O)(=O)c1cc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)ccc1OC 30013201 GKGWSYYNTFFGIJ-YRNVUSSQSA-N 480.590 3.794 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1 31809672 QLEZWMBSJJAGKY-PZJWPPBQSA-N 483.366 3.614 0 40 JHAB O=C(CCn1nc(O)ccc1=O)N(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1 32722742 PUXLCPLQCJLLOG-UHFFFAOYSA-N 450.495 3.835 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1cccc(NS(N)(=O)=O)c1 32754070 CWLJMYIDUYBDLQ-UHFFFAOYSA-N 470.498 3.683 0 40 JHAB O=C(NCc1ccc(N2CCCC2)nc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32803337 QMPITEICOWWMDG-UHFFFAOYSA-N 468.911 3.781 0 40 JHAB Cc1ccc(NC(=O)c2nnc(COC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(F)c4)C3)s2)cc1 32903545 KASPQCPDDCJNIJ-OAHLLOKOSA-N 468.510 3.643 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)CC2)c(C)c1 35266942 QHUXZOZHFDXJKV-UTYWTXRGSA-N 478.655 3.577 0 40 JHAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 36383196 NVDGUVYOQANGRH-UHFFFAOYSA-N 477.634 3.673 0 40 JHAB COc1ccc(C(=O)Nc2nc3ccccc3n2-c2ccccc2)cc1S(=O)(=O)NC1CC1 36396916 ZCLGULWEZCJHIE-UHFFFAOYSA-N 462.531 3.727 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)C[C@@H](C)CC5)cc1Cl 38486460 JEIGNEJGLXDEOG-NSHDSACASA-N 487.969 3.540 0 40 JHAB COc1ccccc1-c1noc(Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3ccccc32)n1 38487296 WJCAASWHMPAQFL-UHFFFAOYSA-N 454.486 3.876 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 39850448 IMDVPYZOIBZMPU-FQWPPLDYSA-N 462.571 3.505 0 40 JHAB COc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1OC 41089763 CUYLBPDQJGLTIA-UHFFFAOYSA-N 497.939 3.974 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 44847933 MCJSAPJGPAWAGY-UHFFFAOYSA-N 478.549 3.908 0 40 JHAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)cc1 57327823 RTEMWINZKYJQNH-UHFFFAOYSA-N 471.579 3.616 0 40 JHAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4ccc(OC)c(OC)c4)c(=O)n23)c1 64788072 LELVHHDNELFZNM-UHFFFAOYSA-N 467.503 3.710 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Br)c2=O)cc1C 67218014 VFAAXLYNCGRKBU-UHFFFAOYSA-N 498.402 3.910 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N[C@@H](C)c4ccc(OC)cc4)ccn3n2)cc1 67261260 PBGFGWSCZICGRI-SFHVURJKSA-N 460.534 3.838 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)N(C)c3cccc(C)c3)nc(O)c2C1 67291390 LKWZLWRISMBXHS-UHFFFAOYSA-N 464.591 3.813 0 40 JHAB COc1cc(OC)cc(-c2noc(Cn3ccn4nc(-c5ccc(Cl)cc5)cc4c3=O)n2)c1 72333364 JMBKBQGGHNUHBG-UHFFFAOYSA-N 463.881 3.932 0 40 JHAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)c2ccc(C)c(C)c2)CSC3)cc1 90557755 LENWAPSIZJELLE-UHFFFAOYSA-N 450.564 3.824 0 40 JHAB CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc(-c2ccc(C)cc2)c2cc(OC)c(OC)cc2c1 95115645 BBWZWXBDAWPULZ-HSZRJFAPSA-N 490.556 3.726 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(C)c3)c(=O)n2[C@@H]1c1ccccc1OCC 96582203 GGNYJWNYYCYWHD-DLBLZJNESA-N 492.597 3.514 0 40 JHAB C[C@H](NC(=O)c1ccn(-c2nc(-c3cnn(C)c3)cc(C(F)(F)F)n2)n1)[C@H]1C[C@H]2CC[C@H]1C2 102648681 OWAOZWHAQGOXHX-RZLSGREXSA-N 459.476 3.636 0 40 JHAB CCCn1c(SCCN2C(=O)CS/C2=C\C(=O)OCC)nc2cc(Cl)ccc2c1=O 102883606 QSHVOWDXIBBLAD-BOPFTXTBSA-N 468.000 3.532 0 40 JHAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccc(Br)cc1)(C3)C2 195530720 GXJQPARDGJNBBX-DMFTZNECSA-N 463.372 3.794 0 40 JHAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 222907407 QXWSBBVFYHGKTJ-AWEZNQCLSA-N 453.764 3.687 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1CCCN1CCOCC1 223168765 BTZFEKUHUVRFOF-MSOLQXFVSA-N 467.458 3.600 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223284182 NGMRUZSMQSQSFX-HSZRJFAPSA-N 487.666 3.792 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(C(F)(F)F)c1 225012914 KLFBKSYNCKSZHJ-UHFFFAOYSA-N 485.528 3.727 0 40 JHAB COc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 226083365 MJACPYMVPVAYGC-HNNXBMFYSA-N 467.385 3.521 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O 253408913 YYICJKBSQKQOHM-IKUOTUDNSA-N 453.627 3.570 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 260838540 SQLIXJANCPPBJU-OAHLLOKOSA-N 450.988 3.871 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCc1ccncc1 408595841 VFCDONRFTWEECC-UHFFFAOYSA-N 471.966 3.572 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)CC1=O 408652626 DQEGHMFECNALKH-GWIDREAVSA-N 482.536 3.511 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1 408655911 SEBHKUFVOWKFFD-YOMUGFJLSA-N 466.921 3.786 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 408704925 VSBQOJAQUZUDLG-UHFFFAOYSA-N 471.000 3.523 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409362866 SURLTCFONHSHFO-CYBMUJFWSA-N 487.969 3.871 0 40 JHAB O=c1c2ccccc2c(-c2nnc(SC[C@@H](O)COCc3ccco3)o2)nn1Cc1ccccc1 508389347 XKKHAHDUXUQWGN-SFHVURJKSA-N 490.541 3.758 0 40 JHAB COc1ccc2[nH]c(C)c(CCN/C(C)=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2c1 575443917 WPEBNKCBRYAFBO-QJOMJCCJSA-N 460.534 3.791 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCn4cc(Cl)cn4)cc3)C2)cc1 585280499 OQEUKYHBMJMEJY-VWLOTQADSA-N 471.985 3.566 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(Cl)cc3cccnc23)N2CCOCC2)cc1OC 614534455 ARJBGEQAYVRQOK-HXUWFJFHSA-N 455.942 3.709 0 40 JHAB CCN(CC)C(=O)CN1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(F)c3)C2=O)C1 2037873407 IGRTZNLZUJMFPV-XDIPAPSNSA-N 481.612 3.611 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1ccc(Br)cc1 827226 FTFVDWIYNBVJSG-CYBMUJFWSA-N 481.140 3.991 0 40 JHAB O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)CC1 918553 BBGLUGHYXFWXJS-LPHOPBHVSA-N 491.445 3.874 0 40 JHAB COc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1 931191 DEDVYBGQCBRHQK-VWLOTQADSA-N 468.513 3.895 0 40 JHAB O=C(CN(C(=O)c1nsc(Cl)c1Cl)c1ccc2c(c1)OCCO2)NC1CCCC1 1372009 JNEOSMPQZDJIQQ-UHFFFAOYSA-N 456.351 3.927 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 2083842 AIOYSEPZDTVTPA-JKALPCAWSA-N 488.487 3.539 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)cc1 2108537 CGWPFJIZOFQJOI-FZBZCGEPSA-N 495.645 3.520 0 40 JHAB biogenic C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 2627664 FLZQHUSXJFXVKF-SFHVURJKSA-N 454.683 3.647 0 40 JHAB CCCn1nc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c2ccccc2c1=O 2648663 BIPHIYFLZQTDFD-CYBMUJFWSA-N 464.547 3.586 0 40 JHAB Cc1ccc(CNC(=O)CSc2nnc(SCC(=O)NCc3ccc(C)cc3)s2)cc1 3290950 KWIJTWABGLPSEZ-UHFFFAOYSA-N 472.661 3.972 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2cccs2)cc1 3346611 OGCANLXUCPOTCD-UHFFFAOYSA-N 456.545 3.685 0 40 JHAB O=C1C[C@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1c1ccc(Cl)cc1 3358631 WLQLAKDGIOLXIJ-INIZCTEOSA-N 473.282 3.861 0 40 JHAB CCCCOP(=O)(OCCCC)[C@H](C(=O)OCC)[C@H](CC(=O)OCC)C(=O)OCC 4691832 XYVXSOAHUVDNBQ-WMZOPIPTSA-N 452.481 3.877 0 40 JHAB CCOc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(CC)S2(=O)=O 8673262 BRDFJKLFWRCYMN-UHFFFAOYSA-N 470.576 3.802 0 40 JHAB aggregator CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCCOC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789181 CEFJHWYCWVDKTC-NGOKVRLYSA-N 491.588 3.643 0 40 JHAB biogenic O=C(c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 8844295 NSZBRIVLKOFHJN-UHFFFAOYSA-N 494.551 3.791 0 40 JHAB CCCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)ccc1OC 9252604 YIZNDTOAVOACEB-PKTZIBPZSA-N 462.550 3.717 0 40 JHAB CCc1ccccc1NC(=O)CNC(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1 9337178 OZSXPFSPCHPVSC-AWEZNQCLSA-N 458.609 3.540 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(SC(F)F)cc1 9402849 DJWLPAGXMYBJMR-UHFFFAOYSA-N 470.519 3.581 0 40 JHAB COc1cc2c(=O)n(C3CCCCC3)c(=O)n(CC(=O)Nc3ccc(C)c(C)c3)c2cc1OC 9435531 XVXIVZWFWGJTGT-UHFFFAOYSA-N 465.550 3.941 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)C1=O 9440862 AXDQBDHDTNXXKI-DEOSSOPVSA-N 489.582 3.949 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9548437 HQBDUHSIFKHXNG-UHFFFAOYSA-N 479.540 3.558 0 40 JHAB CN(CC(=O)NCCSc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 9632308 DNENMOLJSXQRPJ-UHFFFAOYSA-N 477.833 3.632 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCN(C(C)=O)C2 9639513 DKVGVNGPYWKODD-UHFFFAOYSA-N 457.371 3.906 0 40 JHAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)C1 9665337 LBTYYISJNVQNIE-IRXDYDNUSA-N 491.009 3.753 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCc1cn2cc(Cl)ccc2n1 9672225 YAQMXJSRFZNTSE-SFHVURJKSA-N 456.351 3.687 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-n2cccc2)cc1OC 9738413 NTZLMHHRLQFEPW-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1)c1ccccc1 9833367 UJXDJWSNLQXBKV-SFHVURJKSA-N 472.574 3.943 0 40 JHAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(c5ccccn5)CC4)n3C)cc2C1 9949937 FGRIOBMWYZMGRB-QGZVFWFLSA-N 482.679 3.894 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)nn1-c1ccccc1Cl 9950016 SKNAKEIYAFBMKW-UHFFFAOYSA-N 481.965 3.893 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 9950348 BSBQIKJENCIAPE-UHFFFAOYSA-N 469.607 3.948 0 40 JHAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc(-c2cccc(F)c2)n1N 9984368 VSESAWHLQHDDFB-UHFFFAOYSA-N 463.560 3.890 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 10110417 MKBPRZUNQPPWEU-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)Cc1c(C)nn(C)c1C 10811549 MKHZRDXVJJPLEE-UHFFFAOYSA-N 475.954 3.930 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O 10911442 NEZLCNLRVVMYCO-UHFFFAOYSA-N 493.463 3.510 0 40 JHAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCO[C@H](C)C4)n(Cc4ccco4)c(=O)c23)C1 11066946 XLUGQVSXOWFXAK-HUUCEWRRSA-N 473.620 3.564 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 11904006 BTQCFFDQCAKGLD-UHFFFAOYSA-N 472.972 3.511 0 40 JHAB O=C(NCc1ccc(N2CCOCC2)nc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12172189 FAUZTUANYHRPBL-UHFFFAOYSA-N 457.509 3.840 0 40 JHAB O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NC1CCN(Cc2ccccc2)CC1 12389880 XCNXOTNAXGJJEG-UHFFFAOYSA-N 473.602 3.598 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N(C)C)c2)cc1 12526313 VIGBMHHZXKLXBQ-HXUWFJFHSA-N 459.593 3.590 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)c1 12563736 VWIYEAIWBAATGY-UHFFFAOYSA-N 475.497 3.964 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N3CCCN(S(C)(=O)=O)CC3)cc12 12800962 YSERHOOLLYBBBP-UHFFFAOYSA-N 486.541 3.522 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12804887 WEISFLCLTNCOOW-CVEARBPZSA-N 481.412 3.736 0 40 JHAB Cc1ccc(-c2ccsc2C(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)cc1 12915315 HTCBILXHNNIYQP-UHFFFAOYSA-N 499.658 3.976 0 40 JHAB 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CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(CC)CC)cc3)C2=O)cc1 14094711 IRLHXHGDGVUATJ-AREMUKBSSA-N 464.566 3.527 0 40 JHAB COc1ccc(-c2noc(CN(C)CC(=O)Nc3ccc(Br)cc3C)n2)cc1OC 14138704 AMSSVSONBFVVFV-UHFFFAOYSA-N 475.343 3.895 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1cc(=O)n2cc(C)ccc2n1 16046751 SRWNZQZRAVEOKQ-UHFFFAOYSA-N 497.507 3.555 0 40 JHAB COc1ccc(-c2nn(CC(=O)Nc3ccc(OC)cc3OC)c(=S)n2-n2cccc2)cc1 16778109 JJBBVTINAYVZNO-UHFFFAOYSA-N 465.535 3.858 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1OC 16822425 RXYXVIQWVLPXHX-INIZCTEOSA-N 471.941 3.772 0 40 JHAB CC(C)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1 17113388 JMAZAEUEYPYMHR-UHFFFAOYSA-N 468.604 3.879 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 17362862 OGRYNVLYRAZHES-UHFFFAOYSA-N 483.568 3.886 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 18526069 AGBCCDOZMRMVPN-HNNXBMFYSA-N 455.898 3.695 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19563366 IEXFPKBCCDIIDS-RUZDIDTESA-N 485.592 3.550 0 40 JHAB O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCc1ccccc1 19941127 GZKYXSLQMGADKW-UHFFFAOYSA-N 481.980 3.724 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1 19973103 UGQBNGRSDVBKTF-SANMLTNESA-N 495.587 3.656 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)ccc1Cl 20112260 WLPMQLQNFRZOMD-GFCCVEGCSA-N 489.377 3.972 0 40 JHAB Cc1ccc(C)c(-n2c(S[C@H](C)C(=O)N3CCNC3=O)nc3sc4c(c3c2=O)CCCC4)c1 21602624 DHUJCAYMVDIUNH-OAHLLOKOSA-N 482.631 3.975 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4cc(C)sc4n3)cc2)cc1OC 21633349 OLUGWCUFGLFGJL-UHFFFAOYSA-N 479.514 3.691 0 40 JHAB CCOC(=O)c1sc2[nH]c([C@@H](C)N(C)CCc3ccc(OC)c(OC)c3)nc(=O)c2c1C 22023866 PKZJPAUUYBECSK-CQSZACIVSA-N 459.568 3.722 0 40 JHAB COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1 22109268 RDVIIJJMKFLKOY-UHFFFAOYSA-N 496.406 3.971 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N[C@H]3S/C(=C\c4ccccn4)C(=O)N23)cc1OCC 22718584 YUHSSAAARQIASZ-NYKZXWDPSA-N 481.574 3.870 0 40 JHAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12 22998626 XMBKOYNAFZAOAO-UHFFFAOYSA-N 453.564 3.663 0 40 JHAB COc1ccc(Nc2nnc(SCC(=O)NCc3ccccc3CN3CCOCC3)s2)cc1 24746561 RIIWEFLVKZKNQB-UHFFFAOYSA-N 485.635 3.531 0 40 JHAB C[C@@H](c1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)n1-c1ccc(F)cc1)N(C)C 27441774 CKPKXXLRZATXBS-HNAYVOBHSA-N 455.559 3.761 0 40 JHAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 31593103 SMPIZODKQRBJCJ-VWLOTQADSA-N 479.602 3.523 0 40 JHAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)c1=O 32739556 YTUIWXKTOFJSKM-UHFFFAOYSA-N 491.592 3.732 0 40 JHAB Cc1cc(SCC(=O)Nc2ccc(Cl)cc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087687 NSIFYXZBNSFLOF-UHFFFAOYSA-N 492.022 3.948 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)n([C@H]4CCS(=O)(=O)C4)n3)CC2)c1 33325752 FPFDCOYYRWVPSU-DEOSSOPVSA-N 492.645 3.797 0 40 JHAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OCC 33525543 RLCQVAICNXYSHR-DHDCSXOGSA-N 493.310 3.719 0 40 JHAB COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nncs3)c2)cc1Cl 33879408 HXGHVOQZHVWKQT-UHFFFAOYSA-N 468.944 3.570 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 35362144 IRXUGHJBGMQAEO-UHFFFAOYSA-N 468.575 3.520 0 40 JHAB 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)cc1 35900257 JCELJHDYBMNUSS-MNUQHFOJSA-N 472.541 3.964 0 40 JHAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)CC(=O)N2 40390627 DMZIAKGQXBZFOD-OLZOCXBDSA-N 464.353 3.910 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)cc1 40399901 QYAMVGABNPSGFE-GFCCVEGCSA-N 474.304 3.893 0 40 JHAB CN(C(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)c1cccc(Cl)c1 57429101 NUOFGBYSXVFUIU-UHFFFAOYSA-N 461.877 3.809 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 57473016 CBHOHNATCORPBJ-UHFFFAOYSA-N 463.921 3.902 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccco2)cc1 64817506 GUHLEPDDRGSTSD-UHFFFAOYSA-N 467.551 3.692 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3Cl)Oc3ccccc32)cc1 64986312 RMWIRQROGSGSCV-JOCHJYFZSA-N 472.950 3.621 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(CN4CCC[C@@H](C(N)=O)C4)cc3)CCCC2)c1 68832118 ODWMHEUFTIWJHD-JOCHJYFZSA-N 497.661 3.726 0 40 JHAB CCOc1cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cc(Cl)c1OCC(=O)N(C)C 96635089 POYRQVFXEPCHQB-VCHYOVAHSA-N 458.898 3.559 0 40 JHAB CCOCCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(S(C)(=O)=O)ccc21 101041497 BJZAVBGHGVGLGC-MRCUWXFGSA-N 450.607 3.606 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222447357 BHHPLUDPFZHAMT-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB C[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccccc1F)S(C)(=O)=O 222829738 WHDBYIZDTHGEEO-CYBMUJFWSA-N 466.585 3.763 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1 223284502 FHWBGMXXUXSJAT-VWLOTQADSA-N 480.992 3.640 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223730982 FZTPQIPCPCJZNL-GOSISDBHSA-N 492.041 3.582 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 224057901 ZXJMGHCOXFLFOE-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 224459644 WKIXEMBTNOUIIX-LBPRGKRZSA-N 464.893 3.838 0 40 JHAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCOc1ccc(C(C)(C)C)cc1)=C2C 224581477 ARTJILBHZLUYNZ-UHFFFAOYSA-N 488.606 3.707 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCCc1ccc(OC(C)C)cc1)S(C)(=O)=O 224903375 WUXYJONUYHPHBN-UHFFFAOYSA-N 462.612 3.778 0 40 JHAB CCOc1ccc(-c2noc(CNC(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)cc1 224919110 VKDQVCQHKZXUEG-UHFFFAOYSA-N 486.594 3.615 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225143154 NTXVXRODRLRDSO-NRFANRHFSA-N 494.057 3.748 0 40 JHAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(=O)COC)c1 225307764 BLBRTYQFOACVDC-DHIUTWEWSA-N 465.579 3.674 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225468670 WYSXCUGVNWAXIW-JTHBVZDNSA-N 487.666 3.792 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 225478469 DVEWOSSKLWSKDU-UHFFFAOYSA-N 474.564 3.857 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC(C)(C)Oc4ccc(C)cc43)CC2)cc1 225500080 WONORLLOOPBDRC-JOCHJYFZSA-N 472.607 3.823 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225587971 SBCDUHXVRVUEBV-PKTZIBPZSA-N 467.570 3.670 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)s2)cc1 225692808 DTHSQIOTJXQRPF-UHFFFAOYSA-N 466.972 3.580 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccccc1Br 230005344 XHDWXUHYPICKIX-FSBGXSNOSA-N 486.753 3.534 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3cccc4[nH]ccc34)CCO2)CC1 257261728 LIOIDSIWYNWKRN-HHHXNRCGSA-N 497.039 3.635 0 40 JHAB CN(C)c1ccccc1C(=O)N(C)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257314806 UYMSPLQWXDUTJP-AHKXSMEFSA-N 466.622 3.822 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260710367 CJAKXZSXCRUHHX-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)c2ccc(OC)cc2)C1 260751962 WPAJEMBJGPIDAL-INIZCTEOSA-N 466.987 3.811 0 40 JHAB Cc1cccc(N(Cc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1 260910259 XMWFROQCQQISBJ-QFIPXVFZSA-N 466.559 3.531 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261047175 ZNVPNTAZTAAWTN-CVDCTZTESA-N 491.629 3.622 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC(C(=O)O)(c3ccccc3)CC2)sc2c1CCCC2 408546154 CLMCJDGLHHXZRM-UHFFFAOYSA-N 470.591 3.861 0 40 JHAB CCc1nnc(S/C(=C\c2cc(Br)c(O)c(I)c2)C(=O)O)o1 408632503 QOFZTCJNCBHBFO-UITAMQMPSA-N 497.108 3.923 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)c1 408646122 VONZGUYASZRRKT-GMOOFBKXSA-N 496.563 3.819 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5)C4)cc3)C(=O)[C@H]2C1 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3.879 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)c2ccc(OC)c(OC)c2)cc1 898142 HDSQWQUPPHCGNJ-UHFFFAOYSA-N 454.548 3.733 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(=O)NC2CCCC2)c1N)c1ccc(F)cc1 898338 QJRISBCGQWCYDQ-CQSZACIVSA-N 487.601 3.631 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)c2cccnc12 1089998 GGECMNUMIREGMR-UHFFFAOYSA-N 459.955 3.936 0 40 JHAB O=C(c1ccccc1Cl)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334731 NULYKOBTAIOWNR-HNNXBMFYSA-N 483.359 3.890 0 40 JHAB COc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1OC 1373589 WMPGGMLXHJEVAK-UHFFFAOYSA-N 480.544 3.628 0 40 JHAB COC[C@@H](C)OC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2341488 KNYIIERZGWADES-OAHLLOKOSA-N 464.522 3.618 0 40 JHAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1ccc(F)cc1 2375409 WJEFNVWUQNNNPU-UHFFFAOYSA-N 490.516 3.996 0 40 JHAB O=C(NC(=S)c1sc(N2CCOCC2)nc1-c1cccs1)c1ccc2c(c1)OCO2 2624823 NIGBTPANERNOOC-UHFFFAOYSA-N 459.574 3.542 0 40 JHAB O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)N[C@H]1CCCc2ccccc21 2663859 YJBFXIHCDMTPTJ-QFIPXVFZSA-N 454.954 3.929 0 40 JHAB COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@@H](C)C[C@H]5C(F)(F)F)nc3c2c1C 2803098 UHXGNGLUTWVOAN-XVKPBYJWSA-N 451.434 3.605 0 40 JHAB COc1ccc2cc(CN(CCCN(C)C)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 6283197 MJMRTEGRRGUBDH-GOSISDBHSA-N 452.624 3.926 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1 8677287 NEHIJVCLEYUGQD-OAQYLSRUSA-N 496.568 3.819 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NCCc2cccs2)nnc1N1CCCCC1 8724623 UKJIGZFADSQTGZ-UHFFFAOYSA-N 457.625 3.779 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1 8735969 UXTUHHNCXIOMRH-UHFFFAOYSA-N 474.546 3.869 0 40 JHAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 8772320 YUINFBDCFPBAJC-UHFFFAOYSA-N 481.496 3.532 0 40 JHAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccccc1C(=O)NC1CCCC1 8778066 XPOHLIUGUINTGB-OAHLLOKOSA-N 461.613 3.532 0 40 JHAB O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 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3.595 0 40 JHAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3CCCc4ccccc43)c3ccccc32)CC1 9519850 GQZOBQQIDDREKZ-UHFFFAOYSA-N 493.629 3.653 0 40 JHAB CCOc1ccc([C@@H](CNC(=O)c2cnc3n(c2=O)CCS3)c2c[nH]c3ccccc23)cc1OC 9585546 RTTXZEZBWJKWHT-GOSISDBHSA-N 490.585 3.800 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)sc2c1CCC2 9619716 BAXYWGKZSTYICC-UHFFFAOYSA-N 475.905 3.781 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9672292 LKHBQZYGZBFDKL-UHFFFAOYSA-N 476.562 3.651 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)cc2)CC1 9724016 BKWLBOGXPHQKAM-UHFFFAOYSA-N 468.557 3.877 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 9729378 CSZSRILSCAGORM-MRXNPFEDSA-N 456.593 3.656 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 9744336 JBOHPGGYKGKRDY-JOCHJYFZSA-N 499.321 3.628 0 40 JHAB COc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1 9892640 SNCJPLVPAZJFKA-UHFFFAOYSA-N 462.568 3.675 0 40 JHAB CC(=O)Oc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cc1 9912524 KTJMHEKJZRDDAX-UHFFFAOYSA-N 460.552 3.826 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10334046 NKEIXZILHWTHAK-INIZCTEOSA-N 466.003 3.924 0 40 JHAB CCOC(=O)C1=C(COC(=O)/C=C/c2c(F)cccc2Cl)NC(=O)N[C@H]1c1cccs1 11128562 OYAAGNFLOCDJRQ-SGQUHAKNSA-N 464.902 3.968 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3OC)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996878 SBSTVRCFOOHHEB-MRXNPFEDSA-N 475.954 3.833 0 40 JHAB CC1(C)CC(O)CC(C)(C)N1C[C@@H](O)COc1ccc(Br)cc1Br 12420382 PDLDVXVFWMNYBS-CQSZACIVSA-N 465.226 3.965 0 40 JHAB C[C@H](NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 12543297 VBSKIYHDUJLOTC-HNNXBMFYSA-N 499.643 3.613 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)C(=O)Nc2ccc(C)cc2)cc1 12641778 DHAFLJSYPSXVSS-JWQCQUIFSA-N 493.604 3.750 0 40 JHAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 12912052 FAKUYRPERBQBBT-UHFFFAOYSA-N 496.029 3.553 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)cc2C1=O 12974722 JFEOAKJJWJZMPQ-UHFFFAOYSA-N 457.458 3.973 0 40 JHAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13028908 WXXZVGMUSSFTKR-KCWPFWIISA-N 489.620 3.801 0 40 JHAB O=C(Nc1nnc(-c2cccc(Br)c2)o1)C1CCN(S(=O)(=O)c2ccccc2)CC1 13038245 UZZFONVXTDFZGR-UHFFFAOYSA-N 491.367 3.539 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)ccc3OC)C2)cc1Cl 13567114 ICSMDJSTQXOZHV-OAHLLOKOSA-N 482.986 3.795 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(C)c1 13645965 ULBMFBYKRKXSTL-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB Nc1nc(COC(=O)c2ccc(COCC(F)(F)F)cc2)nc(Nc2ccc(F)cc2)n1 14247431 HWOFLEWQFSCVFV-UHFFFAOYSA-N 451.380 3.772 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCOCC2)c(F)c1F 14274929 CBOQVDINLQBIFA-UHFFFAOYSA-N 477.867 3.868 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](C)Oc1cccc(Cl)c1 14374807 DKTFADVSSZUJNA-HNNXBMFYSA-N 452.960 3.929 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)Cn2c(=O)oc3ccccc32)c1C(=O)N1CCOCC1 14389589 OGDJIXGHSYLZTP-UHFFFAOYSA-N 477.542 3.743 0 40 JHAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 15972790 MZAONZCUZAGVBI-YTEUAAESSA-N 490.563 3.952 0 40 JHAB COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 17155045 GXDSKNJNWXQSCK-ZSOIEALJSA-N 459.332 3.908 0 40 JHAB C[C@@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)NC(=O)NCc1ccccc1 18524801 AOQIVUVYKKFCDR-OAHLLOKOSA-N 451.504 3.572 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N[C@@H]1CCCc2ccccc21 20019381 SUSZUSAFNIFLSH-XMMPIXPASA-N 450.560 3.738 0 40 JHAB COc1ccc2c(c1)c1nnc(SCCN3CCOCC3)nc1n2Cc1ccccc1F 20621952 HCYRJGBJNUNFBQ-UHFFFAOYSA-N 453.543 3.600 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)o1 20759930 CUHODELTHLQCKH-UHFFFAOYSA-N 457.508 3.585 0 40 JHAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F)C(=O)Nc1ccccc1 21225579 IXCMAVFLZFOVHY-CQSZACIVSA-N 460.458 3.950 0 40 JHAB Cc1ccc(CN(c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)S(C)(=O)=O)cc1 22231825 LOJGZSOXDPBADK-UHFFFAOYSA-N 464.587 3.925 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 22431170 ZTGLSDRIHUEHMH-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1C 23565029 JFFGTLDQODKZSY-UXHICEINSA-N 454.596 3.650 0 40 JHAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)Nc1ccc(CN2CCOCC2)cc1 23805975 FLERCDOPQCWUEQ-UHFFFAOYSA-N 459.572 3.984 0 40 JHAB CCOc1cc2c(cc1OCC)CN(CN1C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C1=O)CC2 23867040 YJEGHSJJZYHJKB-HHHXNRCGSA-N 463.578 3.756 0 40 JHAB O=C(CSc1nccn1-c1cccc(Cl)c1)NCc1ccccc1CN1CCOCC1 23907737 DECQUMMHQMMIJG-UHFFFAOYSA-N 456.999 3.766 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3C)CC2)cc1 24609219 KCNFNPLQILHHTF-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB CCCCn1c(SCCn2c(=O)oc3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 26013266 RSIOAJPTAOUUMF-UHFFFAOYSA-N 474.608 3.787 0 40 JHAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1 26114285 JFPHUJMPPUSUBO-SFHVURJKSA-N 485.587 3.710 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 26137803 ORZMPLKWGYIULV-UHFFFAOYSA-N 454.474 3.759 0 40 JHAB COc1ccc(Br)cc1/C=c1\sc2nc(/C=C/c3ccc(F)cc3)nn2c1=O 27023154 NEVPDVLHSTUSGN-TZGYRSQPSA-N 458.312 3.779 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C)CC1 27936456 ADLWUCBWQGMREQ-ZDUSSCGKSA-N 475.309 3.891 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)NCCCCOc3ccc(Cl)cc3)CC2)cc1 29725160 HZGIWCBNYSBEJI-UHFFFAOYSA-N 496.029 3.660 0 40 JHAB O=C(CN1CCN(C(=O)NC2CCCCC2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 30589327 OHZZRTOPBAVNQX-UHFFFAOYSA-N 481.572 3.676 0 40 JHAB CCOC(=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772000 ZRDRXBHVGVGLEY-BFLUCZKCSA-N 452.551 3.997 0 40 JHAB Cc1cc(-c2ccccc2)nc2cc(OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)nn12 32810261 XAARHNNFPGOWFF-UHFFFAOYSA-N 499.980 3.626 0 40 JHAB CCN1CCN2c3cccc(Cl)c3C[C@@]3(C(=O)N(CCc4ccccc4)C(=O)N=C3O)[C@@H]2C1 35877110 MEKLBGGNMFECRK-SQJMNOBHSA-N 466.969 3.554 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1OCC 38756200 YKFWZMXLWBKDAO-UHFFFAOYSA-N 495.041 3.996 0 40 JHAB O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1ccc(OCc2cn3ccccc3n2)cc1 40059992 MVXGUHHSBHNIMA-UHFFFAOYSA-N 454.486 3.815 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CCc3ccccc3N2C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1 62606768 GFEJJRRNETVZLV-HSZRJFAPSA-N 488.588 3.878 0 40 JHAB CCc1ccc(NC(=O)c2nnn(Cc3nc(-c4cc(OC)c(OC)c(OC)c4)oc3C)c2N)cc1 67225392 SVDFJEYAUIKNIK-UHFFFAOYSA-N 492.536 3.713 0 40 JHAB COc1ccc([C@@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318671 XQIULLPMWCLUOK-QGZVFWFLSA-N 481.512 4.000 0 40 JHAB CCN(CC)C(=O)Cn1ccc2cc(NC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)ccc21 69981172 PEDZNPVQKAZZPX-UHFFFAOYSA-N 464.610 3.781 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)CC1 71768244 QOTOCRDPEBHAFQ-UHFFFAOYSA-N 471.565 3.886 0 40 JHAB COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Oc1ccccc1 79670344 QHXZEFVOWPTIFC-UXHICEINSA-N 493.601 3.543 0 40 JHAB O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCc1ccc(F)cc1 89840379 ACHVGQTYTAUFBK-UHFFFAOYSA-N 473.533 3.640 0 40 JHAB CC(=O)N(c1nc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cs1)c1ccccc1F 96663492 GTYPGLFOBBHPBE-RIYZIHGNSA-N 451.526 3.643 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 101445956 DGMQMUQZIRZDEU-BGYRXZFFSA-N 453.608 3.920 0 40 JHAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1N3[C@H]2CC(C)(C)C[C@]1(C)C2 102819243 VWPPQABJUJNTQG-GYDRKIPBSA-N 476.577 3.610 0 40 JHAB O=C1CC2(CCCCC2)Oc2cc(OCC(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc21 103501845 MFEFIUDGZBAJDC-RTBURBONSA-N 462.546 3.541 0 40 JHAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)C1 216480828 RXBUSJMSENDJDT-IBGZPJMESA-N 486.638 3.693 0 40 JHAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c1 223292962 ICMVLGZNGOSSKI-FCHUYYIVSA-N 450.564 3.662 0 40 JHAB CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)c(C)c1 223757096 MPWWBCMTKBDKSK-FQEVSTJZSA-N 476.595 3.589 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223797961 BWDNUPWABWTYDO-FQEVSTJZSA-N 450.988 3.812 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224185162 QUKXAVLLPQOEPY-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)cc1 225277606 MXJKRWXQMPMPRW-HSZRJFAPSA-N 496.585 3.621 0 40 JHAB CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 225745681 OEQFKLDYTOTINW-UHFFFAOYSA-N 459.637 3.512 0 40 JHAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 225870663 JIAUKDMBXBKZAF-UHFFFAOYSA-N 472.954 3.510 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)c2)cs1 226060725 OCZBXQJQWINQJC-UHFFFAOYSA-N 495.026 3.914 0 40 JHAB CCOCCOc1ccc(CN(C)C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 257281576 OPXWJAJWKRJISG-GOSISDBHSA-N 451.489 3.963 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCC2(CC1)C[C@@H](Oc1ccccc1F)CO2 257308170 TVSGCVWQECSANP-GOSISDBHSA-N 467.497 3.939 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 260901730 NFGLQKKKWVWPMQ-PGRDOPGGSA-N 472.607 3.823 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 408548053 CLAXMLSCJKZLTL-LZYBPNLTSA-N 453.253 3.777 0 40 JHAB CCOc1ccc(N(CC(=O)N(C)Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 408625267 ISHOXZJGXQXJMQ-UHFFFAOYSA-N 468.575 3.948 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408652908 PCZFMRJJZKUGIK-RZTYQLBFSA-N 466.921 3.620 0 40 JHAB COc1ccc(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 408664228 OFKQURUXWAOSQG-BXCPNTJMSA-N 488.540 3.664 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)NC(C)C 408700856 NAKMUFYOFWZNIJ-UHFFFAOYSA-N 488.347 3.629 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 409009502 AOCAHLBJLRFNJK-AUEGDVLESA-N 481.695 3.638 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(=O)(=O)c1ccccc1 409026544 RVPNNBYKSCGCRB-UHFFFAOYSA-N 481.574 3.667 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 409171814 BCOUULDZOJAQTP-UHFFFAOYSA-N 452.576 3.942 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)OC 409176621 SRGDXFDWSLBPCM-CIAFOILYSA-N 498.557 3.929 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccnc1)c1ccc(C)c(C)c1 409388091 BZSUHWBLLKVTFT-UHFFFAOYSA-N 453.564 3.527 0 40 JHAB COc1cc([C@@H](CC(=O)NC2C3CC4CC(C3)CC2C4)c2oc(C)cc(=O)c2O)ccc1O 524731811 LDMUZKKNEBBKNV-PCTCJAIFSA-N 453.535 3.831 0 40 JHAB biogenic C[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)c1nc2ccccc2[nH]1 524735256 LRIXKRDFFFKJTR-IZHWHUGBSA-N 451.486 3.555 0 40 JHAB COc1ccc([C@H](CNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1 604419588 MKUWUSVTJAIPBC-OFVILXPXSA-N 482.540 3.565 0 40 JHAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC(=O)O)Cc3ccccc31)N2Cc1nccs1 643578140 NGYUTFQEDYDEPU-RTWAWAEBSA-N 484.622 3.516 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)NCc4ccc(C)cc4)cc3)CC2=O)cc1 1889139522 QDAOWABPPFAKAK-NRFANRHFSA-N 457.530 3.925 0 40 JHAB Nc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(N)cc3)cc(C(=O)N3CCCCC3)c2)cc1 755345 RFMFFZPGBIZMLT-UHFFFAOYSA-N 457.534 3.982 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1376194 ZXZCWOZKVWRRPJ-RUZDIDTESA-N 484.491 3.649 0 40 JHAB CN(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)c1ccc(Br)cc1 2052610 CENFUCSGENRURY-UHFFFAOYSA-N 469.129 3.710 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 2096283 SJSFEKLGSJHLFZ-WWEVIYMKSA-N 450.583 3.764 0 40 JHAB biogenic COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)coc2c1 2116174 YGDPYFRQUMTOPV-JOCHJYFZSA-N 473.481 3.865 0 40 JHAB biogenic COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1O[C@@H](C)C(=O)O 2178489 INUGVMIPOLMKLD-VUQQOUJSSA-N 484.530 3.839 0 40 JHAB CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1 2655748 LAIZKIRQDGYAKG-UHFFFAOYSA-N 450.630 3.973 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 2664608 NDVKVNMJPHZGAU-UHFFFAOYSA-N 474.469 3.649 0 40 JHAB COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(O)n2)c1 2693096 ZINMSGIMKCZUOT-UHFFFAOYSA-N 473.576 3.878 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)nc(C)n1 2740052 MHGIWZIXSVFAHH-UHFFFAOYSA-N 461.341 3.909 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NCc1ccc(Cl)cc1 3270433 RFWSENVDQIEDGD-UHFFFAOYSA-N 484.961 3.565 0 40 JHAB O=C(CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 3348282 VHLOSLAENBNIBN-UHFFFAOYSA-N 493.919 3.886 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2C[C@H]2CCCO2)sc2c1CCC2 4411622 LOMXPEYOWUIILP-OAHLLOKOSA-N 483.619 3.504 0 40 JHAB CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1 5949232 YCHCRFRAIDBMRW-UHFFFAOYSA-N 481.651 3.936 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccco2)cc1 6879050 GDUCXWWPYGACBB-FQEVSTJZSA-N 463.515 3.597 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c1 8831687 DUBSYIDRQHGPRT-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCO3)c2)cc1 8861320 JQVOFEIWLSRRIJ-XMMPIXPASA-N 480.586 4.000 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1 8894248 WMXRXZDKTYZEBI-OAQYLSRUSA-N 498.674 3.723 0 40 JHAB CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)n1 9157883 UCMOJMUNITZGKC-UHFFFAOYSA-N 475.553 3.747 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 9203537 HVSMRPMHKZXZIJ-UHFFFAOYSA-N 465.531 3.875 0 40 JHAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 9331848 GQGNBPNPISRPSX-MXEMCNAFSA-N 498.322 3.516 0 40 JHAB COc1ccc(Cl)c2sc(N3CCN(C(=O)c4cccc(N5C(=O)CCC5=O)c4)CC3)nc12 9448125 MCBSSWOVDVZKDM-UHFFFAOYSA-N 484.965 3.574 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9487223 MKDZYTFNUWUXKS-UHFFFAOYSA-N 465.619 3.806 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9630646 POUTYJYRUUXUFN-AVRDEDQJSA-N 470.591 3.680 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)ccc1Cl 9670153 YMTOPUWYQJZWJZ-UHFFFAOYSA-N 494.978 3.805 0 40 JHAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)ccc2N1S(C)(=O)=O 9727480 VFHQCANMUQUDNX-MRXNPFEDSA-N 465.579 3.634 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)c(C)c1 9745892 DGWBLHIPHTZQIJ-OAQYLSRUSA-N 492.041 3.953 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(NC(=O)c3cccs3)c2)C1=O 9870187 VLHWJIXLDKXEPQ-XMMPIXPASA-N 462.531 3.589 0 40 JHAB COc1cc(C(=O)NCc2ccccc2CN(C)C)ccc1OCC(=O)Nc1ccc(F)cc1 9917255 ITAKPWMIKDWZBP-UHFFFAOYSA-N 465.525 3.843 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 10611194 ZEPGUJHVIPZMRH-KRWDZBQOSA-N 459.502 3.612 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N2CCc3ccccc32)c1 11332919 NVLJUHXXFWNKEW-UHFFFAOYSA-N 464.543 3.850 0 40 JHAB Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12 11865554 SKIXMKPOJFKOBJ-LJQANCHMSA-N 455.532 3.551 0 40 JHAB biogenic CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)COc2ccccc21 12484485 HZPFGXUOPBJHJG-UHFFFAOYSA-N 450.322 3.596 0 40 JHAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)cc1 12641545 DWTKLGCORARTQC-QHCPKHFHSA-N 480.609 3.524 0 40 JHAB CCOc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1S(=O)(=O)N(C)C 12749348 BQAGYIXWWRGRED-UHFFFAOYSA-N 486.569 3.792 0 40 JHAB COc1c(F)c(F)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c(F)c1F 12799669 XGEXCNNUQYCXCR-UHFFFAOYSA-N 452.813 3.833 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3cccc(Cl)c3)CC2)cc1 12979698 NGOLBLHVRKTXMB-UHFFFAOYSA-N 488.997 3.633 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 13005322 QYUUSLPGYPXHMV-KRWDZBQOSA-N 459.312 3.909 0 40 JHAB COCCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc(OC)c(O)c3)nc(O)c2c1C 13058329 WUOMZQCTFGVWEJ-WQLSENKSSA-N 450.900 3.960 0 40 JHAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 13609631 SAYMOFMSLVAPLI-UHFFFAOYSA-N 483.933 3.737 0 40 JHAB CC[C@H](C)OC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)O[C@H](C)CC)cc2)cc1 13777743 LMTSWISBFSIESE-HDICACEKSA-N 478.563 3.960 0 40 JHAB O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14125732 VIJVDXXBPRYECB-UHFFFAOYSA-N 480.586 3.884 0 40 JHAB CCN(C(=O)CN[C@H](C)c1ccc(-c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14138627 QVHRXTAUALSFGE-HXUWFJFHSA-N 497.599 3.538 0 40 JHAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 14397222 MTSFIXPTDOZSPB-UHFFFAOYSA-N 487.622 3.898 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)nc3n4CCCCC3)c2)C[C@@H](C)O1 14910448 NKMUOERMSHXTKF-QZTJIDSGSA-N 482.606 3.813 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC(=O)Nc1ccccc1)n2CC 16907349 GARKHKHSBJJWOV-UHFFFAOYSA-N 489.623 3.527 0 40 JHAB COc1cc(C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccccc2)cc(OC)c1OC 16943385 PBMZOZSERZYJBS-HXUWFJFHSA-N 461.561 3.719 0 40 JHAB C[C@H]1C[C@H](C)CN(C(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)C1 17167174 ZZYOKZREJKPNAT-GJZGRUSLSA-N 457.527 3.586 0 40 JHAB O=C(COC(=O)c1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1O)c1ccc(Br)cc1 17988591 DLJDSLVXLNVOAU-CALCHBBNSA-N 484.302 3.650 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1C 19856544 KCJKAVWEJNSMLW-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)NC4CC4)cc3)ccc2s1 19930802 BVIJRHJYAFSCGE-UHFFFAOYSA-N 458.561 3.700 0 40 JHAB CCc1cccc(C)c1N(C(=O)Cn1c(CN2CCOCC2)nc2ccccc21)[C@@H](C)COC 19939669 JSPONSLFXFVSDQ-NRFANRHFSA-N 464.610 3.807 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2OC)cc1C 20009216 BPNITBQNGUXMSN-CVDCTZTESA-N 482.602 3.779 0 40 JHAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccc(Cl)cc1 20416490 BYNGSTSJPNAYFA-UHFFFAOYSA-N 468.963 3.549 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)ccc1Cl 20485571 RPTPHEVMFGENLJ-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB CCCn1c(N2CCN(C(=O)Cc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 20738060 ZSFGTHJKFRCNEM-UHFFFAOYSA-N 450.608 3.638 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)NCCCc1nc2ccccc2[nH]1 21528363 ZHIWRSPBZLVEEV-HXUWFJFHSA-N 457.372 3.829 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CCSc2ncnc3c2cnn3C)c2ccccc2)cc1 21754726 NVKHIWPGINVZQU-FQEVSTJZSA-N 453.593 3.874 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)c1 22428724 LXHUNNIEWBLWHU-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1CCCN1CCOCC1 24099680 QLRYHXUUERDGNW-SANMLTNESA-N 459.594 3.837 0 40 JHAB CN1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)[C@@H](c2ccccc2)C1 24443872 CTHPPISRJXXFFK-OAQYLSRUSA-N 455.605 3.607 0 40 JHAB COc1cc(NC(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc(OC)c1 25636637 QIXJCRMXOCMVLX-MHZLTWQESA-N 473.529 3.755 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3ccnn3Cc3ccc(Br)cc3)CC2=O)cc1 26790340 WMKGDCRPPVDIOE-QGZVFWFLSA-N 453.340 3.994 0 40 JHAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)o2)c1 27479667 BFHIKMOYSVZINY-UHFFFAOYSA-N 455.536 3.787 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cn4cncn4)cc3)cc2)cc1 29331059 LOMAVQAUTCQDQM-UHFFFAOYSA-N 461.547 3.712 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 32480078 DWUXMTXJIKPROW-UHFFFAOYSA-N 458.561 3.617 0 40 JHAB Cn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 32604016 CWWMGHQHJAEHTE-UHFFFAOYSA-N 477.340 3.616 0 40 JHAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)Nc1cccc(Cl)c1 32640182 JFDLBFSWZVVUCH-IRXDYDNUSA-N 470.403 3.707 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640321 WRTBWTUVDZIRHW-PZJWPPBQSA-N 457.621 3.634 0 40 JHAB CC[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)C(C)C 36367443 QYIURQHUQVHWLF-PWELHPJGSA-N 482.687 3.900 0 40 JHAB biogenic COc1cccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)c1 38487328 SLBYCQYGUPMUJT-UHFFFAOYSA-N 454.486 3.627 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@@H](C)c1ccccc1 39733976 FNYNBWRCQLEQND-IBGZPJMESA-N 459.612 3.938 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1 49002429 NEMJNDRIPCFJLP-UHFFFAOYSA-N 462.437 3.520 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641601 LGHSOCFEPNYGJQ-DEOSSOPVSA-N 460.582 3.931 0 40 JHAB O=C(COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCC(F)(F)F 58140351 LUWXWKULSXHDKZ-JOCHJYFZSA-N 469.935 3.742 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1 61943403 GZLUUUZSQQEXJU-UHFFFAOYSA-N 480.565 3.513 0 40 JHAB O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)N2CCN(CCCOCC(F)(F)F)CC2)cc1 62573909 DYQZLEBUEUOSNN-UHFFFAOYSA-N 496.505 3.874 0 40 JHAB COc1ccc([C@@H](CN2CCN(C)CC2)NC(=O)Nc2ccc(Br)cc2F)cc1 65567106 YGRNJOXTVILQPR-HXUWFJFHSA-N 465.367 3.707 0 40 JHAB NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(C(=O)c1ccc3[nH]nnc3c1)C2 91297431 NZZMTIMCTDSMLQ-UHFFFAOYSA-N 495.952 3.614 0 40 JHAB Cc1nc(-c2nc(C(=O)N3CCCN(C)CC3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155203 SYBVHAGJTYIFEE-UHFFFAOYSA-N 464.520 3.610 0 40 JHAB Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)no1 97497942 DBDDYJMPMFSSKV-VWLOTQADSA-N 461.566 3.536 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cc(Cl)ccc2C)cc1 113934186 CTVPRQULETUZQN-UHFFFAOYSA-N 471.966 3.890 0 40 JHAB CN(CC[Sn](C)(C)Cl)CC[Sn](C)(C)Cl 195759555 YEBCKEPIUXQUPL-UHFFFAOYSA-L 453.618 3.806 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223082760 WZGYJYCIZKJKQH-HXUWFJFHSA-N 463.578 3.705 0 40 JHAB COc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(OC)cc1Cl 224023186 RQHJTMKNVBSJOU-UHFFFAOYSA-N 489.362 3.915 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 224062871 MBRFPIWMQQOBRN-IBGZPJMESA-N 491.629 3.541 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1Cl 224166119 ZTOJFDOEPKKBAG-OAQYLSRUSA-N 481.014 3.668 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224167452 QVROZAWBGXPXDF-QFIPXVFZSA-N 487.666 3.731 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NCC(C)C)cc1 224480004 TYSAPCUOADXNQO-IBGZPJMESA-N 454.567 3.589 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)c1ccccc1 224991115 QOCNUYMAHFPLPC-UHFFFAOYSA-N 465.575 3.742 0 40 JHAB CCc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225170415 UMTXUPDUAYEKGZ-HNNXBMFYSA-N 461.609 4.000 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 225559375 UQGCEGXWWJSUFH-UHFFFAOYSA-N 495.667 3.519 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1 225952758 ULIWLUYPRPGTDW-IBGZPJMESA-N 452.960 3.916 0 40 JHAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2ccc3nccn3n2)C1 257279815 OIHUMNQKEURNFD-HXUWFJFHSA-N 460.509 3.779 0 40 JHAB CN(C)CCOc1ccccc1C(=O)N1CCCC[C@H]1c1ccc2c(N)c(C(=O)N(C)C)sc2n1 257310424 UFAIAWLCSLAHNF-FQEVSTJZSA-N 495.649 3.888 0 40 JHAB O=C(Cn1cncn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccc(Cl)cc1 257319582 VTDFDYWVLMUKIH-MQSCRBSSSA-N 471.939 3.726 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c1 408553624 ARILBJCTFABCRT-UHFFFAOYSA-N 468.959 3.549 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1 408649562 LGLGLCLNZZLNLU-SFTDATJTSA-N 466.921 3.930 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408853965 UOJQGRMKWVXUPQ-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB COC(=O)c1ccccc1-c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)o1 409015736 DVNAATUWZRQHBG-DEDYPNTBSA-N 459.458 3.573 0 40 JHAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 409344791 KPMOQGZDUUTJMH-LBPRGKRZSA-N 492.374 3.939 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409351333 VTSWTPBGGQYGFQ-UHFFFAOYSA-N 474.384 3.973 0 40 JHAB O=C(c1cccc(-n2nccc2C(F)(F)F)c1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 501673070 WXCMWXIDQLHHTR-UHFFFAOYSA-N 464.394 3.768 0 40 JHAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCn2cnc3ccccc32)c2ccccc21 575443230 GWORMESSWDNUJA-OAQYLSRUSA-N 461.566 3.780 0 40 JHAB COC(=O)CN1CCOC[C@@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 585263221 OKARNLARBZTEMR-KRWDZBQOSA-N 456.543 3.752 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCCn3cccn3)CCO2)C1=O 643557694 ZFGAPUGAIZTXRA-NDEPHWFRSA-N 496.652 3.695 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1 890368 QHZPBMSZHYNNOC-VWLOTQADSA-N 464.529 3.724 0 40 JHAB Cc1cnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)s1 899949 AKEJCKKAIIICPO-MRXNPFEDSA-N 462.576 3.704 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCc3ccccc32)cc1 921085 WKZKILBYSOOUBE-DEOSSOPVSA-N 470.616 3.863 0 40 JHAB Cc1cc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C 927214 CJJOKQXNHWONNZ-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB Cc1cc2cccc(C)c2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 932895 BUCXJWWXAQFXPF-UHFFFAOYSA-N 471.604 3.603 0 40 JHAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCC3)NCCc1ccccc1 2370518 MPHWGNDTFPYAQM-UHFFFAOYSA-N 479.989 3.715 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)c(C)c1 2651087 GFLJMOZQRREOTK-VQHVLOKHSA-N 452.498 3.869 0 40 JHAB O=C1S/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)C(=O)N1Cc1ccc(F)cc1 2695149 TZJFFCNBXYWJSI-UEXNTNOUSA-N 480.521 3.661 0 40 JHAB Cc1cc(Cl)ccc1OCC(=O)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 3204095 PZEYMLUVEZJMDY-OVKIHRCZSA-N 472.928 3.951 0 40 JHAB COc1ccc(C(=O)Nc2sc3c(c2C(=O)OCn2nnc4ccccc4c2=O)CCCC3)cc1 3278777 ZJARPYUMZIWWIA-UHFFFAOYSA-N 490.541 3.807 0 40 JHAB CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC 3346788 RUHDLLJTOXBMLK-UHFFFAOYSA-N 456.524 3.717 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C(C)=O)nc2sc3c(c2c1=O)CCCC3 3347393 GNRPVDVKJVBTEW-UHFFFAOYSA-N 471.604 3.917 0 40 JHAB C[C@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)NCc1ccc2c(c1)OCO2 3358227 JMTREBKGDJYTEH-QMMMGPOBSA-N 491.157 3.864 0 40 JHAB C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)CS2 3374921 LDBMEUKYZMDMTH-MBSDFSHPSA-N 472.950 3.507 0 40 JHAB Cc1sc2nc(CN3CCC(C)CC3)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C 3379157 KVQZKHCHJFDESU-UHFFFAOYSA-N 473.668 3.842 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1 6148932 ZSKIHHDYYIXPED-QHCPKHFHSA-N 462.529 3.532 0 40 JHAB Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)cc(=O)c2c1 8612327 GNJMXRFGTWMZCY-AWEZNQCLSA-N 452.532 3.813 0 40 JHAB C[C@@H](c1nnc(SCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)N(C)C 8721077 IKXUCLKJILXBLP-CABCVRRESA-N 471.558 3.727 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1OC 8755118 RUVFWXRGMYCURA-KRWDZBQOSA-N 492.528 3.984 0 40 JHAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 8762187 TZFHCLYNRGASPW-NDBPISKHSA-N 482.621 3.762 0 40 JHAB biogenic CCOC(=O)[C@H]1CCCN(C(=O)CCc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)C1 8765093 WNZRAHFWZOCQIO-KRWDZBQOSA-N 485.577 3.948 0 40 JHAB biogenic CC1(C)CCc2c(cc(OCC(=O)N=c3[nH]c4ccccc4[nH]3)c3c4c(c(=O)oc23)CCC4)O1 8791872 UISAFQZQGRDGKG-UHFFFAOYSA-N 459.502 3.701 0 40 JHAB biogenic COc1c(Cl)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc1Cl 8897417 QFMWAWNXVCDWRE-UHFFFAOYSA-N 481.405 3.797 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 9094864 AFCXNLNLSXWECT-NRFANRHFSA-N 454.548 3.541 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CSCc1ccccc1 9128178 LWBBFPWNXKPZRD-UHFFFAOYSA-N 488.606 3.736 0 40 JHAB Cc1nn(CC(=O)N[C@@H](C)c2cc3ccccc3o2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9365922 XLQLCCJMFMPURJ-HNNXBMFYSA-N 470.551 3.537 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1 9414129 ZEHACTRTCZGDCT-UHFFFAOYSA-N 451.548 3.993 0 40 JHAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)COc3ccc(Cl)cc3Cl)cc12 9428208 WXCJFVRUEFQCIR-UHFFFAOYSA-N 451.306 3.590 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCC[C@H]1C 9613263 ZZHCMJPHQOXNBL-MRXNPFEDSA-N 470.547 3.779 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1 9633216 KIXBWPGLJFDJMH-HSZRJFAPSA-N 457.486 3.787 0 40 JHAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 9633752 RCBMBIPHKVRHCX-LJQANCHMSA-N 472.588 3.786 0 40 JHAB CCCNC(=O)[C@H]1CN(Cc2csc(CC(=O)Nc3ccc(C)cc3)n2)c2ccccc2O1 9908967 MCHCJKKGBGHQNB-JOCHJYFZSA-N 464.591 3.927 0 40 JHAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccnc2)cc1 9934096 AUVFCBQKJGXSIA-QFIPXVFZSA-N 462.481 3.986 0 40 JHAB CCc1nn2c(=O)cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)nc2s1 9962685 LDGZCRMUSPRBPU-UHFFFAOYSA-N 494.916 3.524 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c(C)c1 9963927 NOCWDTXMWHCGHQ-UHFFFAOYSA-N 479.533 3.707 0 40 JHAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCCOc2ccccc2Cl)C(=O)N(C)C1=O 9974146 ZXGWKQUSPMBXAR-UHFFFAOYSA-N 463.918 3.965 0 40 JHAB COc1cc2ncn(CCCC(=O)N[C@H]3CCSc4c(F)cccc43)c(=O)c2cc1OC 10765414 UIBZBEZGJBVFOJ-KRWDZBQOSA-N 457.527 3.686 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnnn1Cc1ccco1 11309894 JKLWURSOKGQGEW-UHFFFAOYSA-N 459.509 3.543 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(OC)cc3)cc2)cc1 11609232 HJLUYBNJYDROEP-INIZCTEOSA-N 456.520 3.911 0 40 JHAB CN(CCCNC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccccc1 12587991 DRGDUFKDNISKTQ-UHFFFAOYSA-N 456.637 3.739 0 40 JHAB C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccc(F)cc1 12630819 IJIOTDCJXOLLOZ-OAHLLOKOSA-N 456.495 3.889 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)cc2)cc1 12692067 YCYCWCZOUSSSTE-UHFFFAOYSA-N 499.614 3.975 0 40 JHAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12784950 MDNQEIYMMQUNPS-UHFFFAOYSA-N 467.469 3.747 0 40 JHAB CCc1cccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1 12877687 WFXGZXIMELBNQL-UHFFFAOYSA-N 451.548 3.938 0 40 JHAB COc1ccc(C2(CNC(=O)Cc3c(C)c4c(O)cc(C)cc4oc3=O)CCOCC2)cc1 12895703 VSSBRBGQHLTKGH-UHFFFAOYSA-N 451.519 3.531 0 40 JHAB biogenic CC(C)Oc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1 12900591 BKBGPUFALISZBT-UHFFFAOYSA-N 466.607 3.609 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c1C 13015134 WSNFEQYTCNTCLX-UHFFFAOYSA-N 464.522 3.636 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c1ccco1 13146508 UWKFBYHZHFZEJB-MRXNPFEDSA-N 462.568 3.619 0 40 JHAB Cc1cc2cc(CN(CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498953 OTWIVKQBMDMYEU-VWLOTQADSA-N 474.609 3.761 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 14198812 PPHBWKQKKGSUFW-DOTOQJQBSA-N 459.593 3.587 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2nnc3ccccn23)cc1OC 15572199 WUTBCFWGUFLYNL-KRWDZBQOSA-N 463.519 3.565 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)cc2Cl)CC1 16681553 MRWPRQJBLMXJRK-UHFFFAOYSA-N 463.003 3.626 0 40 JHAB CCn1cc(C(=O)N2CCN(Cc3cc(C)ccc3C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839135 PPYLMIDLMJPZQY-UHFFFAOYSA-N 469.589 3.734 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 17041424 NFRCZDUGGKTAJJ-UHFFFAOYSA-N 492.523 3.750 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)Cc2ccsc2)c1 19355009 SICGLZXOVDVQSI-KRWDZBQOSA-N 484.599 3.703 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(Cl)c2)cc1 19856234 PVNHEPLDHVGQAV-UHFFFAOYSA-N 488.949 3.589 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)c(OC)cc1Cl 19857599 ICTCLBFCKOZBEE-INIZCTEOSA-N 452.960 3.538 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)c(Cl)c1 20023437 APLKZZDZMBRNNM-UHFFFAOYSA-N 450.866 3.853 0 40 JHAB CCOc1cc(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)ccc1OCC(C)C 20893006 XWNFGRRZQUIUJX-UHFFFAOYSA-N 459.539 3.653 0 40 JHAB Cc1ccc(CNC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1 21942685 NETHOIBRKSKHKQ-UHFFFAOYSA-N 471.941 3.861 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1)S(C)(=O)=O 22230790 VUBCKMOJNSDGMX-UHFFFAOYSA-N 472.950 3.984 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)cc1 22845034 IOCBHWZJMONCHY-UHFFFAOYSA-N 477.586 3.913 0 40 JHAB CCc1ccccc1NC(=O)CNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 24925627 KLCORZLFUHGKRU-QGZVFWFLSA-N 451.470 3.826 0 40 JHAB Cc1cccc(CS(=O)(=O)c2nnc(NC(=O)COc3ccc(Br)cc3)s2)c1 27664140 DYYNUSLDLMGPIX-UHFFFAOYSA-N 482.381 3.600 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)C2=O 32738104 FZDAUGDJQXGIEM-SZNDQCEHSA-N 452.477 3.745 0 40 JHAB COc1ccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 33937237 GKBGIJIECCDUGP-RBBKRZOGSA-N 468.602 3.657 0 40 JHAB Cc1ccccc1CSCCNC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38853101 WNNWRHUYRYBYDV-HXUWFJFHSA-N 469.028 3.615 0 40 JHAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@H]1c1ccc2c(c1)OCO2 40288082 ALMIMYZHBMZCRS-JWQCQUIFSA-N 481.512 3.604 0 40 JHAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)C1 40388724 WQOOQOQKYUOCKK-SRVKXCTJSA-N 464.353 3.624 0 40 JHAB CC[C@@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1cc(F)ccc1F 46047653 OAIFRFHLRZSDBK-GOSISDBHSA-N 471.489 3.676 0 40 JHAB CCn1nc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O 57336112 QDSROCARYBAUCR-UHFFFAOYSA-N 467.573 3.991 0 40 JHAB Cc1ccc(Cl)cc1-n1ncc2c(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)cnc21 57486477 DKAAIQBYPXLFPK-UHFFFAOYSA-N 460.296 3.653 0 40 JHAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)NCc1ccc(F)c(Cl)c1 67208652 FGTYRDDPPSJAED-UHFFFAOYSA-N 461.884 3.820 0 40 JHAB Cc1cc2nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237509 NYHSYTDMGDHVEM-UHFFFAOYSA-N 491.592 3.598 0 40 JHAB CC[C@H](C)n1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(C)[nH]c2c1=O 67239082 NGFTUSGUTDGADQ-INIZCTEOSA-N 457.575 3.584 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1ccc(Oc2ccccc2)cc1 101166601 ADCAWRFKLSXPGH-VXKWHMMOSA-N 459.437 3.550 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)c(C)c5)nc-4c3c2)CC1 101282148 FHCKBKQIOQSBQB-UHFFFAOYSA-N 472.545 3.851 0 40 JHAB O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 103100313 YMNROANXGIHCTN-ZACQAIPSSA-N 469.003 3.823 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)c(C)c2)cc1 107970161 GGFMULPOVHTUST-UHFFFAOYSA-N 479.602 3.832 0 40 JHAB CC(C)(C)SCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 222637489 QOVWXLBPAKHREV-UHFFFAOYSA-N 469.441 3.907 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 222706892 RAMNFTGXKPAIID-INIZCTEOSA-N 478.998 3.530 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 222720532 SPDUGDAGUHYJQN-UHFFFAOYSA-N 472.748 3.982 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCc3ccccc32)cc1OC 223065791 NXWLIYNWIJBVFH-PYCFMQQDSA-N 475.545 3.637 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C(C)C 223357027 BMKIFACJPLUYIY-IBGZPJMESA-N 473.639 3.554 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 223675876 DZTDVBQYNDGQQO-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB CN([C@@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1)S(C)(=O)=O 224287739 HPKSLXGIWBVXLY-AREMUKBSSA-N 477.630 3.553 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224387349 FRQDRGKWXNRFHK-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224547065 HMUYYAJHRLSGDK-XMMPIXPASA-N 487.666 3.812 0 40 JHAB Cc1ccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)cc1 224645507 UEZPSPVGQKAXIL-UHFFFAOYSA-N 452.576 3.908 0 40 JHAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225542096 SSBGJRNQBRMVHJ-INIZCTEOSA-N 492.960 3.588 0 40 JHAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCN2CCCCC2)cc1)S(C)(=O)=O 225700066 MQWBTESHAYELDG-UHFFFAOYSA-N 457.640 3.875 0 40 JHAB COC[C@]1(C(=O)O)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242750491 ZORPNXOZDPHFCF-JZXOWHBKSA-N 459.745 3.760 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260989207 PNTMDSWFCFRVNU-RTWAWAEBSA-N 487.666 3.655 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261007353 SXBYNVQOCJWFMR-UGKGYDQZSA-N 491.629 3.622 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 408653709 FMLIUNNXMAEAOG-UHFFFAOYSA-N 480.517 3.592 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1C 408674029 YEZHIWGKTSJZOZ-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccccc2)cc1 409059586 SFORDMNDNDEOQY-UIOOFZCWSA-O 455.582 3.857 0 40 JHAB C/C(N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1)=C(/[O])OC(C)C 1560405146 BHJHQDREIGQXIB-RQOHWKINSA-N 475.466 3.677 0 40 JHAB CC(=O)N1CCC2(CCCCN(Cc3ccncc3)CCOc3ccccc3C(=O)N(C)C2)CC1 2037978382 TUEOPHDZFAEEQO-UHFFFAOYSA-N 478.637 3.847 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)cc1Cl 799987 IFZYURMONVHROS-HNNXBMFYSA-N 457.379 3.719 0 40 JHAB Cc1ccc2c(c1)N(CC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)CO2 1362095 ZIAMMZPLEUCCJO-UHFFFAOYSA-N 455.558 3.654 0 40 JHAB CCOC(=O)c1[nH]c(COC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(C(=O)OCC)c1C 2658086 SKARHBAGMCSAMV-UHFFFAOYSA-N 453.495 3.836 0 40 JHAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1)c1cccs1 4259084 DNXXPRKXPLAXQG-LSDHHAIUSA-N 452.511 3.952 0 40 JHAB biogenic,in-vitro CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O 6134962 BEEXNHKSFKFVRZ-GOTSBHOMSA-N 483.609 3.718 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccccc1 10277338 AAXFOHXDMCBYKM-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2csc3ccccc23)CC1 32757098 JQQWSIYSHKHGIK-DEOSSOPVSA-N 460.603 3.774 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc12 20083388 FKNNBOJPJLGKLX-VWLOTQADSA-N 485.636 3.794 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21 9787658 ROMDXDQTHXHJBY-KRWDZBQOSA-N 471.579 3.508 0 40 JHAB CCOc1cc(CN2CCN(C)CC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 22791488 KTICOKZJDNCDKY-UHFFFAOYSA-N 451.489 3.869 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1 20111289 ZGGQYZKZZIZGPZ-UHFFFAOYSA-N 464.522 3.523 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1C[C@@H](O)CN1CCCC1 12525279 XXRQZRXGTQDFHR-UNMCSNQZSA-N 452.624 3.717 0 40 JHAB Cc1cccc(CCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1 22913634 NXDAQJSSQBEIMN-UHFFFAOYSA-N 491.657 3.864 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1cccc(Cl)c1 24260820 KZAXNXXMBUUODO-DYVFJYSZSA-N 457.379 3.942 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c1 24609098 ZIVACCIKQWARBO-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccccc1CN1CCOCC1 24685040 ZKVALIYZFJKITM-UHFFFAOYSA-N 489.601 3.768 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 113940003 CIXAYIZPOWTYMP-OAHLLOKOSA-N 454.976 3.781 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1OC 26090651 DPCYCDUDBIVPPO-UHFFFAOYSA-N 467.572 3.873 0 40 JHAB O=C(CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1)Nc1ccccc1C(F)(F)F 35388284 SBJNLZTVGOGGSY-UHFFFAOYSA-N 465.447 3.590 0 40 JHAB CCOC(=O)[C@@H](Sc1nc(S[C@@H](C(C)=O)C(=O)OCC)c2c(C)c(C)sc2n1)C(C)=O 2180978 OBWAUICDMMZKQS-GJZGRUSLSA-N 484.621 3.534 0 40 JHAB COCCCn1c(C)cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)c1C 12636542 QKAXXRKWLIDZJU-UHFFFAOYSA-N 469.611 3.534 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 8452402 JUSYSQOAOOLQLB-UBXANZILSA-N 498.626 3.576 0 40 JHAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3cccc(Cl)c3)CC1)cn2CCC(=O)O 36367090 IYAZUKIUYGTIBY-HSZRJFAPSA-N 471.941 3.726 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1C 3433727 FEPPCRHOIRKGNE-UHFFFAOYSA-N 488.537 3.731 0 40 JHAB C[C@H](NC(=O)CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1ccc2c(c1)CCCC2 23328149 HCHVQWFKOPAPPC-SFHVURJKSA-N 490.633 3.633 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 409194069 NBACDHBNPJTEFA-CXUHLZMHSA-N 475.295 3.648 0 40 JHAB COc1ccc(C)cc1CN1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 22783811 DFIZBHLOLGTFKO-SSEXGKCCSA-N 498.627 3.769 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)Cc2ccccc2)cc1 13134316 XHDMSWGZGBORPD-UHFFFAOYSA-N 450.560 3.705 0 40 JHAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 13127504 OCBQUOSWKHJNOB-BTYIYWSLSA-N 492.022 3.698 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cccc(O)c1)OCC3(C)C 13572958 SPRKKLGJXHZTHK-QFIPXVFZSA-N 465.937 3.919 0 40 JHAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(CCN4C(=O)c5ccccc5C4=O)nc32)c1 13691624 PKJLNMFTJPFTPN-UHFFFAOYSA-N 466.501 3.532 0 40 JHAB Nc1c(C(=O)NCc2ccc(Cl)cc2Cl)nnn1Cc1ccc(Br)cc1 8592210 LAZLQQVKDLMARZ-UHFFFAOYSA-N 455.143 3.908 0 40 JHAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccnc2)cc1 6089894 JXLBADCIGDFDHL-QHCPKHFHSA-N 474.517 3.855 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1nnc(SCc2ccc(F)cc2)s1 16694643 NKAPSOBLIIKJED-QHCPKHFHSA-N 497.577 3.692 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1OC 408906616 IMYQQPPWCFTDGZ-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2c1cccc(Cl)c1 66087783 VHELDXFENSGIDI-HNNXBMFYSA-N 472.906 3.665 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cncc(Br)c1 14864729 BEGMSOGXUAHZLK-UHFFFAOYSA-N 468.373 3.670 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccccc2)c(OC)c1 408725530 LFAZTQYBHDKAED-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8880980 OQIREPAXYVKJFC-UHFFFAOYSA-N 463.559 3.507 0 40 JHAB C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccccc1-c1ccccc1 9726823 FKFJYLKCEAGXGC-JKSUJKDBSA-N 457.577 3.833 0 40 JHAB CCCN(C(=O)CSc1nc2ccc(C(F)(F)F)cc2n1CCC)[C@@H]1CCS(=O)(=O)C1 24755689 LXIUJHMVRFZFKL-OAHLLOKOSA-N 477.574 3.983 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1Cc1ccco1 9223644 QPRPOWWAILZWQH-SANMLTNESA-N 477.517 3.557 0 40 JHAB C[C@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2C1 9292726 FDYSDBVLLPIAFP-SFHVURJKSA-N 457.578 3.887 0 40 JHAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 9243161 VVCYEDIVAFKPRF-XMMPIXPASA-N 451.523 3.753 0 40 JHAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 408650507 BCUNKSWLRIYQQF-ZDUSSCGKSA-N 498.841 3.680 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 9846174 XULBYLPHWAFPSH-UHFFFAOYSA-N 481.574 3.669 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1 9883947 REGPVYJBCDVLME-UHFFFAOYSA-N 491.569 3.522 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1S(=O)(=O)NC1CC1 9335708 VSYLBFIGDGRMAA-INIZCTEOSA-N 471.604 3.765 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303292 DUSPURBOTYCDPV-QRWLVFNGSA-N 481.578 3.790 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 9367098 UEPFJKGGRQJJPP-LJQANCHMSA-N 482.587 3.772 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2)c1 9378674 BCQKARGRNOUVBF-UHFFFAOYSA-N 490.585 3.916 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1ccc(-n2ccnc2)cc1 9378368 JYSBCCUBMYSQKR-KRWDZBQOSA-N 466.588 3.903 0 40 JHAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9493210 VXVHNWBEWJYVGG-UHFFFAOYSA-N 498.539 3.850 0 40 JHAB Cc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 9409944 XJWLIFYHHJHTBY-HXUWFJFHSA-N 457.523 3.989 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 9494703 WYZSPRYGEPWYEV-NZQKXSOJSA-N 476.533 3.737 0 40 JHAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1OCC 9492419 OPRYPXMXGLTLCW-UHFFFAOYSA-N 450.532 3.663 0 40 JHAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 9834934 IXOGNNJMMWMOMF-HFZDXXHNSA-N 477.467 3.899 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nnc12 9508549 KGHRLCHZNFQNHT-HXUWFJFHSA-N 493.564 3.907 0 40 JHAB O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccc3c(c1)OCCO3)c1ccccc12 9970197 NUMOHSGUCCOEGH-UHFFFAOYSA-N 459.487 3.625 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccccc2)cc1OC 408973994 TUCIEPAJUAMQSE-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)cc2)cc1 408584602 RWFVBBMBAZVTCO-UHFFFAOYSA-N 483.546 3.862 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC(C)C)c(OC)c3)C2=O)o1 35168320 MSHATUIPKFXEIP-NVNXTCNLSA-N 493.310 3.717 0 40 JHAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409061108 VHVKLMXZVGPKFK-VTPLCQIWSA-O 452.893 3.504 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408662180 MSQHBQAZRDBMAE-JQYFYYESSA-N 488.540 3.745 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCCN12 35840176 LFDIDPHFTVIRKW-ZHNFZGJGSA-N 470.356 3.839 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30751833 QBPMQIYSHXOUDX-JOCHJYFZSA-N 485.650 3.686 0 40 JHAB CSc1cccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)c1 224803130 KERSWPYMAFVQLH-UHFFFAOYSA-N 457.017 3.803 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3)Oc3cc(C)ccc32)cc1 224507123 JTXRSCDZYKNZQZ-VWLOTQADSA-N 480.586 3.763 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)NC(C)C 224991727 SQQTXUOYCJRDHW-UHFFFAOYSA-N 466.972 3.806 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)NCc2ccco2)cc1 80356888 YMISOJCWNNZSNS-CRICUBBOSA-N 493.560 3.667 0 40 JHAB biogenic COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(OC)c(OC)c2)cc1 225162984 AUDQEIQWEFHTRU-ZHZULCJRSA-N 452.532 3.861 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1Cl 223504345 SNAJCPCDVKGJNV-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NC(C)C)c1 225512373 CZQDHIZEJDLOFU-NRFANRHFSA-N 495.645 3.711 0 40 JHAB Cc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC(C)(C)O2 225539150 HOXKNDXEEREAQX-DYESRHJHSA-N 460.571 3.953 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223257662 JJJCXFOVBPYBSC-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1(NS(=O)(=O)Cc2ccc(Cl)cc2F)CC1 225928585 KAYFTPYGJFWFKJ-UHFFFAOYSA-N 466.840 3.968 0 40 JHAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc2[nH]c(CCc3ccccc3)nc2c1 96115114 UCRQBDNKXIRZBO-QFIPXVFZSA-N 467.529 3.818 0 40 JHAB biogenic C[C@]12CCN(CC(=O)NCCc3nc4ccccc4[nH]3)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1 257243057 IFHKFANVFTXMRW-CUBQBAPOSA-N 491.611 3.797 0 40 JHAB Cc1nc(C)c(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)s1 257202455 ALVNEIVMWZYBKF-PXNSSMCTSA-N 478.014 3.572 0 40 JHAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260802955 TTZPLTHKDGDDNM-QUCCMNQESA-N 476.042 3.698 0 40 JHAB Cc1cc(C(=O)N[C@@H](Cc2ccccc2)c2nc(O)n[nH]2)nn1-c1cccc(C(F)(F)F)c1 1648700546 WJNRXTBWUCEHAT-KRWDZBQOSA-N 456.428 3.737 0 40 JHAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 1444353 MCAXUFPUGAEIJW-FQWPPLDYSA-N 487.606 3.944 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)n2)cc1OC 12844626 NBLGKIWGOWTTSO-BETUJISGSA-N 471.501 3.908 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 13150648 NQWFCVKDWGYRRO-UHFFFAOYSA-N 475.471 3.902 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494807 SKTYHPYNOLCWNK-XMMPIXPASA-N 488.592 3.848 0 40 JHAB COCCn1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504233 YPWMLOFQUJYBEB-HXUWFJFHSA-N 480.922 3.903 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504810 BYNBMKISAIQGBG-RUZDIDTESA-N 476.531 3.920 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504813 QFIXZDYHZHUHSQ-VWLOTQADSA-N 476.531 3.920 0 40 JHAB C[C@@H](C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 13647389 TUHUPYLMGYRWES-SJORKVTESA-N 460.596 3.787 0 40 JHAB O=C1[C@H]2C3C=CC([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]31 13810199 LGSCZYAJYQFHDG-QLQTZTHHSA-N 467.308 3.721 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Br 16450328 LDOCCCXVACRMBO-UHFFFAOYSA-N 453.358 3.641 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19721875 ROBGQYLZXYOUOO-JOCHJYFZSA-N 477.630 3.596 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)c1 19867741 RFSJJWXKNYJQIF-UHFFFAOYSA-N 498.386 3.780 0 40 JHAB CCN(c1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938020 BNRRUDXNUNAHGH-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cc(F)cc(F)c1)CC2 643581716 UCHPFZCCHYUOAK-QHCPKHFHSA-N 479.612 3.785 0 40 JHAB COc1ccc(NC(=O)CCCn2c(C)csc2=O)cc1NS(=O)(=O)c1ccc(F)cc1 21201212 IRLJDFBNZYOKDI-UHFFFAOYSA-N 479.555 3.586 0 40 JHAB Cc1ccnc(C)c1C(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)C[C@H]2C)CC1 244975231 IHIYSKBNAJPIQI-QGZVFWFLSA-N 461.532 3.928 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)c1 9152137 VCXZSGKMQXHSJL-UHFFFAOYSA-N 456.593 3.856 0 40 JHAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(OC)cc2s1 9604229 JXKBKWJHVSMUDX-UHFFFAOYSA-N 475.636 3.844 0 40 JHAB CN(C)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1 12342193 UMAKOKZLFGVFIC-UHFFFAOYSA-N 452.001 3.708 0 40 JHAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)COc3ccc(C(=O)c4ccccc4)cc3)n2)cc1 13604063 RZAASFISWCVQIA-UHFFFAOYSA-N 497.551 3.735 0 40 JHAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3c(F)cccc3F)co2)s1 16047779 UVOKTCKBAGKHDJ-UHFFFAOYSA-N 453.448 3.630 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c(C)c1 33301205 INROPNKTSJEOAH-UHFFFAOYSA-N 472.480 3.916 0 40 JHAB Cc1cccc(Cn2c(=O)c3c(nc(Br)n3Cc3ccccc3Cl)n(C)c2=O)c1 1296093 LKDHKTNDVZSPHF-UHFFFAOYSA-N 473.758 3.718 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)cc1 11758027 SKYMGSACLJHHCT-UHFFFAOYSA-N 479.562 3.980 0 40 JHAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NCc5ccccn5)CC4)nc23)c1 49421398 SFFKAPYMZXXMCG-UHFFFAOYSA-N 459.575 3.888 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NCc2cccc(F)c2)[nH]1 2332241933 LZOSRMRVTQSXTB-XWVZOOPGSA-N 450.558 3.611 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)N2CCCC2)cc1 32780982 BMWVQDWBSZGVLR-QHCPKHFHSA-N 493.633 3.726 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccccc1 20323643 YMKSSTJMCIRDBG-ROMGYVFFSA-N 455.442 3.758 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 673951 KBRCRACPQGIPAO-UHFFFAOYSA-N 473.576 3.863 0 40 JHAB Cc1cc(I)ccc1NC(=S)NC(=O)c1cncc(Br)c1 977555 RLGPNJLXVCIYMA-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB CCCc1cc(=O)oc2cc(OC(=O)CCNS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2385048 NZTKLOGYRXWBRN-UHFFFAOYSA-N 463.939 3.981 0 40 JHAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 3214784 TYMPEZJSYZUFSZ-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB COC(=O)c1cc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1C 3365782 RSKMLCSOEGISNH-FMIVXFBMSA-N 461.536 3.696 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)c2C(N)=O)C1 3404215 ITZLJXLOWKGLGX-NSHDSACASA-N 494.495 3.522 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc2c1 6197873 KGKCUIMTQVVUCC-JOCHJYFZSA-N 450.587 3.591 0 40 JHAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6481347 ZQAUIHXGGQMPCE-INIZCTEOSA-N 478.018 3.742 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 8450042 KNZWQCRZFCLWIA-XKLOLAMKSA-N 478.548 3.992 0 40 JHAB Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)NCc1ccccc1 8855677 SASWVQXUGAUXEG-UHFFFAOYSA-N 463.559 3.618 0 40 JHAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCC(N3CCCCC3)CC1)c1ccccc12 9152469 KWHLEJDMVLHDOB-UHFFFAOYSA-N 476.606 3.565 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1F 9302532 NXHKVPCUYOARSA-QWHCGFSZSA-N 462.576 3.812 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)cc1 9328269 ZYPWCFBNLOIGBX-CQSZACIVSA-N 458.971 3.872 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(OC)cc3)C2)cc1 9349063 JKTLVRNIVUYKOV-DEOSSOPVSA-N 499.614 3.997 0 40 JHAB CCCCn1c(N)c(N(C)C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c(=O)[nH]c1=O 9376744 PVXUIECPXFAJHV-UHFFFAOYSA-N 492.967 3.702 0 40 JHAB Cc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)cc1 9380882 DWARQBQHDWTPTC-HSZRJFAPSA-N 469.588 3.907 0 40 JHAB O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)NC[C@H]1CCCO1 9394510 HQHRUCNMJQMNJZ-MRXNPFEDSA-N 473.545 3.737 0 40 JHAB CC[C@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(OC)cc1 9405201 ACOBJVAMVLXMIC-FQEVSTJZSA-N 475.574 3.947 0 40 JHAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(C(=O)OC)cc4)nn23)cc1 9415286 AGKYUVJSCSCOEY-UHFFFAOYSA-N 463.519 3.707 0 40 JHAB COc1cc2nc(CSc3nnc(-c4ccccc4F)n3C3CC3)[nH]c(=O)c2cc1OC 9532869 NDLJZIWCHGVAMF-UHFFFAOYSA-N 453.499 3.965 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 9674487 MJLHVGFCASZLIV-PKTZIBPZSA-N 455.474 3.719 0 40 JHAB C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1 9683287 BMDLNGATMRJOML-IUODEOHRSA-N 467.956 3.909 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1C 9741948 QPEQCJOKRBLFEG-NRFANRHFSA-N 465.618 3.867 0 40 JHAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747989 YFFSZCJCPUMUTL-LJQANCHMSA-N 478.014 3.645 0 40 JHAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9834872 XMUWWDCZBPPVEO-CMJOXMDJSA-N 496.530 3.617 0 40 JHAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)c2ccccc2)cc1 9874866 PHXLXBUZTOUJOT-ZEQKJWHPSA-N 479.483 3.646 0 40 JHAB COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OC)c(OC)c2)c(OC)cc1Cl 9892442 TXWKYJIYHDPQGC-OAQYLSRUSA-N 485.928 3.894 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9950418 QWIRFJGVTLDNIY-UHFFFAOYSA-N 495.586 3.829 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(CNC(=O)NC(C)C)cc1 10037215 LVDMRBJPPXJIGE-UHFFFAOYSA-N 484.597 3.781 0 40 JHAB O=C(Nc1nc(-c2ccncc2)cs1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 10064979 BRHQSIFFVZYXIH-CYBMUJFWSA-N 469.013 3.959 0 40 JHAB Cc1cccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nc3ccccc3c2=O)c1C 10211552 CFCRTJVVZITSRF-UHFFFAOYSA-N 464.572 3.894 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 11335803 NPAZGXWODJOCLR-QFIPXVFZSA-N 470.591 3.520 0 40 JHAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914589 CORWSDZMELPGKS-MRXNPFEDSA-N 475.950 3.593 0 40 JHAB COc1ccc(Cl)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(C)cc4)CC3)nc12 12345155 JVTZBSAJEDLKHR-UHFFFAOYSA-N 494.038 3.779 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C 12535173 SCGVVFFLOZNIAQ-QFIPXVFZSA-N 470.570 3.562 0 40 JHAB COC(=O)c1sccc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12773240 JQHZIRSVYIPLLB-UHFFFAOYSA-N 463.865 3.716 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 12850746 JZTQLSKBDMTXFS-UHFFFAOYSA-N 479.483 3.981 0 40 JHAB COc1ccc(-c2noc(CSc3nc(CN4CCOCC4)nc4ccccc34)n2)c(OC)c1 12880649 ASINFWXDJKWGNW-UHFFFAOYSA-N 479.562 3.822 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Oc3cccc(C(F)(F)F)c3)CC2)cc1 13147817 XCIMGLABKZAZAM-UHFFFAOYSA-N 485.480 3.888 0 40 JHAB CC1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13163606 LZYZRISRVKBLOU-UHFFFAOYSA-N 478.998 3.561 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 13500551 NUIZJCNVNQTWOD-DEOSSOPVSA-N 478.572 3.592 0 40 JHAB COc1cc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)ccc1OC(C)C 13673125 SBNIOFQRSSUFTL-UHFFFAOYSA-N 490.622 3.986 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2ccn(CCC(C)C)c2)cc1 13800058 LOWUCYAQQWFGDW-UHFFFAOYSA-O 479.586 3.513 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)NCc1ccc(CN2CCCCC2)cc1 14229090 JFSDSGCLYWGHNH-UHFFFAOYSA-N 465.619 3.811 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 14412411 BYHDXKYDPNSREV-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1OCc1ccc(F)cc1 14700211 QRJMXGIPFNVLRE-UHFFFAOYSA-N 488.512 3.817 0 40 JHAB COc1cc(OC)cc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 14734665 KMDDBTCJEIJPGG-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(OC)cc1Cl 14940374 HZNDGYLUFDINOZ-ZDUSSCGKSA-N 456.923 3.536 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(OC)c(Cl)c2)cc1 15391166 OIKPHPINCMZVDG-INIZCTEOSA-N 452.960 3.929 0 40 JHAB NS(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1 15517215 LCFNAIMFCBUBRQ-SDNWHVSQSA-N 466.540 3.720 0 40 JHAB CC(C)N1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2C1 15880205 LJBIEHIZCCUWMV-UHFFFAOYSA-N 484.647 3.983 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 15880244 LIFGHRUURYAKQO-UHFFFAOYSA-N 459.568 3.643 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1C 19823734 DOFADAMSBRORLW-UHFFFAOYSA-N 496.652 3.883 0 40 JHAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)cc1 20453807 VLFXTALXTHNNGT-LIRRHRJNSA-N 454.976 3.779 0 40 JHAB O=[P@@](c1ccccc1)([C@H](c1ccc(Br)cc1)N1CCOCC1)N1CCOCC1 20530051 ATNHWZAFZVQLQZ-PIKZIKFNSA-N 465.328 3.716 0 40 JHAB CCN(CC)Cc1ccccc1CNC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1 21639509 VYUASGMOYJGJHF-UHFFFAOYSA-N 483.634 3.937 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1C 22227866 ZFDIIPIVEDWAAX-UHFFFAOYSA-N 480.652 3.526 0 40 JHAB COc1cc(CN(C(=O)c2ccc(Br)o2)C2CCCCC2)ccc1OCC(N)=O 22575056 YMMGEKPDZVKRSG-UHFFFAOYSA-N 465.344 3.890 0 40 JHAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)N[C@H](C)c1ccc(Br)cc1 23005517 SXVMADPZKDNFRD-CABCVRRESA-N 453.402 3.723 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3scc(-c4ccc(F)cc4)c3c1=O)OCO2 25052377 CBQXPZMPKIVAAB-UHFFFAOYSA-N 465.462 3.834 0 40 JHAB COCCn1c(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)nc2ccccc21 25106542 LTONPKMOQGNXPO-UHFFFAOYSA-N 465.044 3.834 0 40 JHAB CC1(C)CC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2CC(O)=Nc3ccccc32)CC(C)(C)N1 25108294 IUBLAVQBWHHJCO-OAQYLSRUSA-N 477.609 3.841 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCCOc1ccc(C(C)(C)C)cc1 25571874 SYZYFMPLEITIAM-NRFANRHFSA-N 475.655 3.975 0 40 JHAB COc1ccc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3I)CC2)cc1 32636932 FTBFSTHKRSVYJR-UHFFFAOYSA-N 484.721 3.551 0 40 JHAB COc1ccc(-c2noc(CS(=O)(=O)Cc3coc(-c4ccc(F)cc4)n3)n2)cc1OC 32796942 QELGVGURUKLNNJ-UHFFFAOYSA-N 459.455 3.663 0 40 JHAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)C[C@@H](NC(C)=O)c2ccc(Cl)cc2)CC1 32882163 IYSYUJGXXJGGBP-GGAORHGYSA-N 492.403 3.619 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)ccc1Cl 36316655 GFHYOVADZZRSEX-AVRDEDQJSA-N 494.038 3.948 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 39850447 IMDVPYZOIBZMPU-RNHBDSLOSA-N 462.571 3.505 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCN(CC2CCCCC2)CC1 40157552 RTSBMPDHKIOYTH-HSZRJFAPSA-N 481.728 3.510 0 40 JHAB Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 43746879 HZXSYXJULHJHAR-YJBOKZPZSA-N 483.059 3.900 0 40 JHAB biogenic CSc1nnc(CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)C)n1CC(C)C 59403976 CYXDUHMXYHOYHA-NRFANRHFSA-N 484.670 3.570 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 59475260 IDYKIYDBTOOPOO-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB O=C(CN[C@H](c1ccccc1)c1cccs1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 62291307 PHEKSCLWDQJUOE-ALWYCYHKSA-N 481.643 3.572 0 40 JHAB O=C(C1=NN(Cc2ccc(F)cc2)C(=O)CC1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 62590111 SPQXKYCSAAUZSJ-GOSISDBHSA-N 479.487 3.899 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(OC)cc3)n(CCc3ccccc3)c(=O)c21 64817074 FAHDEGZYWQZSAH-UHFFFAOYSA-N 477.590 3.903 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 67218718 LOYNXBDEEMMUHZ-UHFFFAOYSA-N 475.979 3.830 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1nc3c(SCc4ccc(Cl)cc4)nccn3c1=O)CCO2 67255411 MGZNSPGFOGTHAQ-UHFFFAOYSA-N 481.965 3.571 0 40 JHAB Cc1ccnc(NC(=O)C2CCN(C(=O)[C@H]3CCCN3C(=O)c3ccc4ccccc4c3O)CC2)c1 69981297 MCQBCSZIZFBARC-HSZRJFAPSA-N 486.572 3.731 0 40 JHAB Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1ccc(-c2nc(C(C)(C)C)no2)cn1 71768255 XKSLUGGHKPKLGR-UHFFFAOYSA-N 471.565 3.886 0 40 JHAB CCN(CC)Cc1nc(C2(NC(=O)c3cnc4c(cnn4C4CCCC4)c3)CCCC2)no1 78720172 LVANMMGZSLDSQN-UHFFFAOYSA-N 451.575 3.971 0 40 JHAB Cc1nc(-c2nc(C(=O)NC[C@H]3CCCO3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155189 XTPFEULNRHOOCP-GOSISDBHSA-N 451.477 3.742 0 40 JHAB CCCn1c(=O)c2c(nc(Br)n2C[C@H](C)CNc2cc(Cl)ccc2C)n(C)c1=O 96306499 OQNVGXOJSWHDBJ-GFCCVEGCSA-N 482.810 3.779 0 40 JHAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 101174405 GKPHNLBMVNMGAK-RPWUZVMVSA-N 469.501 3.973 0 40 JHAB COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1CN1CCOCC1 101264679 DSEWADCULYZTIM-UHFFFAOYSA-N 497.632 3.760 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)n2)c1 101851856 OZBKNHXFGQFABP-KBPBESRZSA-N 458.536 3.704 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1 139041606 VAJLNDQMVAUYSL-OAHLLOKOSA-N 475.339 3.555 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 169251497 LZXQIPSLMQAJHI-UHFFFAOYSA-N 451.548 3.659 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O 223155911 CFPMHRZUPNLTSE-LIRRHRJNSA-N 454.976 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2ccc(C)cc21 223207473 BMXOOIBBHWBEGU-FQEVSTJZSA-N 460.596 3.605 0 40 JHAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 223324433 QAQIFVLOJOBSQI-HSQYWUDLSA-N 493.541 3.890 0 40 JHAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223626533 DKKGQHSJPJEDLG-WOJBJXKFSA-N 457.397 3.990 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 224566586 VJORCSAZRZJBOB-MRXNPFEDSA-N 481.014 3.776 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224682037 YZIMPWSZBIGMEJ-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 224808322 VPWUVUFYUZPDRD-FUHWJXTLSA-N 481.014 3.776 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(C)c1)S(C)(=O)=O 224844641 UKFUCXSINLJVHQ-XMMPIXPASA-N 457.640 3.842 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Cc4ccncc4)cc3)s2)cc1 225175629 YYOLJCHPDOTSDL-UHFFFAOYSA-N 465.560 3.885 0 40 JHAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225413730 VMLPIBFZLUDQSY-UHFFFAOYSA-N 480.949 3.734 0 40 JHAB CN(Cc1cccnc1)Cc1nc(C2(O)CCN(C(=O)Nc3cccc(F)c3)CC2)cs1 225426369 YITMPQDHIVKYRH-UHFFFAOYSA-N 455.559 3.825 0 40 JHAB biogenic,in-vitro COc1ccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccccc2)cc1OC 225674345 SDCCHCQWQCKIRR-UHFFFAOYSA-N 478.636 3.691 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1 225959862 GFYJALXSMNBKPM-OTWHNJEPSA-N 454.644 3.843 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(-n3nc4cc(C)c(N)c(Br)c4n3)cc2)cc1 226306413 SVVAFROZTHMZCD-UHFFFAOYSA-N 488.367 3.883 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(S(=O)(=O)c4ccc5oc(=O)[nH]c5c4)CC3)C[C@@H]21 257207728 BIYQJLWTTKWPER-PGRDOPGGSA-N 484.574 3.841 0 40 JHAB CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCn2nc(C)cc2C)cc1 257220708 DLUPAZFXYJJFQT-HSZRJFAPSA-N 453.583 3.849 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccccc3)C1)CC(C)(C)O2 260901812 OGMLQGDEUZHYAG-UWJYYQICSA-N 458.580 3.515 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)C1 408700593 IMCPQDYXDPGJSR-GOSISDBHSA-N 474.579 3.629 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)cc2)cc1 408722019 ONNXLIHVZPBVTB-DVECYGJZSA-N 470.547 3.590 0 40 JHAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(F)cc2)cc1 409062504 VUIWTWGVSWUPFC-VTPLCQIWSA-O 452.893 3.504 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 409150505 CBHFCUUJEBMESU-GOSISDBHSA-N 481.622 3.809 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1C 409387620 RVEDLWCALJEARB-UHFFFAOYSA-N 468.531 3.528 0 40 JHAB O=C(O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 585120881 SJWICPNHXXCWNT-QGZVFWFLSA-N 492.475 3.721 0 40 JHAB COc1cccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549168346 VNOVPMDWGITGCZ-XMMPIXPASA-N 475.589 3.550 0 40 JHAB COc1cccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@@H]2CCCO2)c1 920280 AULUHDNLSXMIDN-IBGZPJMESA-N 467.547 3.643 0 40 JHAB COc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373047 BDPFPJNYJUTUBM-UHFFFAOYSA-N 474.496 3.506 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1376190 ULXMJIFNIKMFRE-RUZDIDTESA-N 484.491 3.649 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)sc3Cl)cc2)nc(OC)n1 1770500 KASXIYDGTGFDDE-UHFFFAOYSA-N 489.362 3.915 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)sc2c1CCCC2 2354288 MENGVEAWERWADX-UHFFFAOYSA-N 454.548 3.979 0 40 JHAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCc1cc(=O)oc2cc(C)ccc12 2664909 XLSYVQBZSONJBE-LJQANCHMSA-N 455.532 3.705 0 40 JHAB CC(C)[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O 2965409 VYZGYTFGJHUTJT-LJQANCHMSA-N 451.939 3.896 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 3234301 DMGKQEJGGDYROA-QHCPKHFHSA-N 482.533 3.757 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 3274858 SEFMFPOBPNDMHC-DQEYMECFSA-N 456.542 3.765 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(-c4ccccc4)cc3)C2=O)cc1OC 3495610 BJPIRKICZLMYOR-AREMUKBSSA-N 459.502 3.777 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3C2=O)cc1 4113441 MWKNMJYUQZJMJO-UHFFFAOYSA-N 458.426 3.614 0 40 JHAB O=C(NC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 4399685 UVBMWZFANMJBOP-UHFFFAOYSA-N 487.626 3.743 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccccc1)OCCO3 6446282 PXHVPOUWDNHVQI-UHFFFAOYSA-N 472.570 3.771 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NCCc1ccccc1)OCO3 6446485 BTOQFWRHEHWALX-UHFFFAOYSA-N 461.543 3.969 0 40 JHAB O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1 8607933 PUCRJCIIXFFVAV-UHFFFAOYSA-N 469.906 3.784 0 40 JHAB CCCCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC)cc3)CC2=O)cc1 8717802 IEZRGGOPQLASGG-FQEVSTJZSA-N 466.534 3.741 0 40 JHAB Nn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 8723424 MRVNNHPROPYQSF-QGZVFWFLSA-N 471.970 3.539 0 40 JHAB CC1(C)Cc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3CC(=O)Nc2ccccc2)CO1 8769910 BZMSUCCJFGIELJ-UHFFFAOYSA-N 489.597 3.957 0 40 JHAB COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 8873522 VDGIAANIGIOYEX-UHFFFAOYSA-N 470.616 3.940 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 8962981 FRPPOJANFUUFMZ-UHFFFAOYSA-N 490.457 3.894 0 40 JHAB C[C@H](Sc1nc(C2CC2)n[nH]1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9114248 QWCSHUWGZWECKA-LBPRGKRZSA-N 470.020 3.629 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)c2C)cc1 9218965 HOTLQWIUCCUECP-AREMUKBSSA-N 457.534 3.520 0 40 JHAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1 9234184 ZTAVVCGOHUYCQG-JOCHJYFZSA-N 471.557 3.724 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 9284375 IAKQRVGPGPVOTO-QHCPKHFHSA-N 486.571 3.913 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427730 HLDQXQGBIJUKRS-UHFFFAOYSA-N 486.550 3.571 0 40 JHAB Cc1cc(OCC(=O)NC(=S)Nc2ccc(I)cn2)cc(C)c1Cl 9452221 KUDPQXCQPZHAGS-UHFFFAOYSA-N 475.739 3.848 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9477995 CAXJWQIEEVILKD-UHFFFAOYSA-N 453.495 3.771 0 40 JHAB CCN(C(=O)[C@H](C)Sc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@H]1CCS(=O)(=O)C1 9546982 PVGMAWJGGHATGC-HKUYNNGSSA-N 472.636 3.529 0 40 JHAB COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4cc(OC)c(C)cc4C)CC3)n2)cc1 9573268 GRBLMXMUYJZLRL-UHFFFAOYSA-N 497.621 3.674 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3OC)s2)cc1 9600042 QFXQFZKYDCOYDK-UHFFFAOYSA-N 492.966 3.970 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)-c3ccc(OC)cc3CC4)CC2)cc1 9636868 HCPPAHNWPCQFKW-UHFFFAOYSA-N 498.626 3.678 0 40 JHAB CC1=NN(Cc2cccc(C)c2)c2nc3c(c(=O)n(Cc4cccc(C)c4)c(=O)n3C)n2[C@@H]1C 9707520 SHRBAUOZZMENEJ-LJQANCHMSA-N 456.550 3.519 0 40 JHAB COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 9737891 LHCUDLRGVKEBRG-UHFFFAOYSA-N 454.504 3.910 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 9744328 JBOHPGGYKGKRDY-QFIPXVFZSA-N 499.321 3.628 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cc(Cl)ccc3OC)cs2)cc1 9828665 TVMUIRJAKCTJGY-UHFFFAOYSA-N 467.956 3.796 0 40 JHAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 9857216 MNVINRQLMILMMV-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccccc2C)c1 9907884 ZFCWXGFUWGZSGG-UHFFFAOYSA-N 457.530 3.996 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974155 AVXHWQPDZDZGCM-ZIAGYGMSSA-N 479.002 3.537 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc12 10335690 SFCDVGFCNBVAIA-HSZRJFAPSA-N 486.981 3.829 0 40 JHAB C[C@@H](OC(=O)CCCN(C)S(=O)(=O)c1cccs1)C(=O)C12CC3CC(CC(C3)C1)C2 11032985 OWMCNXFXWUTJCZ-NOCBQHASSA-N 453.626 3.866 0 40 JHAB COc1cccc(COC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 12172244 ZOVUCKWUOWKINK-HSZRJFAPSA-N 488.584 3.734 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 12361038 ZKYVXSJRVOEJQD-UHFFFAOYSA-N 462.289 3.734 0 40 JHAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc21 12556025 QTOBCZGAGZGQFV-UHFFFAOYSA-N 452.363 3.632 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12600910 VDAYQZVEOHAFKY-INIZCTEOSA-N 467.503 3.692 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1 12702091 YDAFWEPCUZIODH-JOCHJYFZSA-N 491.617 3.888 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O)c1ccccc1 12751432 LPXGOQKXZHSPRU-SOKVYYICSA-N 488.519 3.722 0 40 JHAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O 12814471 HJIUNWQVHBGXOV-NBFMVUHPSA-N 493.391 3.555 0 40 JHAB COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)cs2)cc1 12926207 QZJLGSVEORRROB-UHFFFAOYSA-N 485.631 3.891 0 40 JHAB Cc1ccc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3C[C@@H]3CCCO3)cc(=O)n2c1 13040470 RHNYEYDTKXYVNJ-KRWDZBQOSA-N 468.966 3.838 0 40 JHAB COc1cccc(-c2nc(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)cs2)c1OC 13061432 ZXORUVYABFZDOQ-LJQANCHMSA-N 486.615 3.586 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 13117022 PIAJHGWHCTWDBQ-AREMUKBSSA-N 473.485 3.656 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccco2)cc1 13128567 XJJRTWIRYVSSCS-DEOSSOPVSA-N 481.574 3.623 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13150803 NOELCEKWAIZYSH-XMMPIXPASA-N 460.534 3.628 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13150853 IIZUBQJEECVBQE-QHCPKHFHSA-N 462.575 3.706 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)Cc2ccc(F)cc2)cc1 13165202 MYYHMESBQBUNBM-UHFFFAOYSA-N 454.523 3.615 0 40 JHAB CCOc1ccc(N(CC(=O)N2CCC[C@H](C)C2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13632399 GQZYTDNBXXBDIG-SFHVURJKSA-N 476.595 3.556 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(CC)cc3)n2C)c1 13880332 QTYMSCSVKLUBAG-UHFFFAOYSA-N 454.552 3.864 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CCN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)CC1 13955634 QUYZJOUFCLPZAB-VWLOTQADSA-N 474.561 3.840 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 14827503 HPSHGKFAQWTSAZ-MRXNPFEDSA-N 461.971 3.506 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 16038410 JTHFYINJUVSTJX-VPBXCIAMSA-N 465.509 3.765 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2sc3nc(CC)nn3c2O)CC1 16690235 ITSOUBVPWFTBIK-MRXNPFEDSA-N 483.516 3.941 0 40 JHAB CCOC(=O)[C@](NCCc1ccc(OC)cc1)(NC(=O)c1ccccc1Cl)C(F)(F)F 19938844 ZGOBGIDEMHHQKC-FQEVSTJZSA-N 458.864 3.732 0 40 JHAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308573 QHOLZPBLBKVZNZ-DEOSSOPVSA-N 462.546 3.768 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(I)c3)n2)cc1 21137686 HEFRFWNNEDKRKY-UHFFFAOYSA-N 466.304 3.816 0 40 JHAB O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccccn3)CC2)cc1 22608849 UJUJILUOONPSPU-QFIPXVFZSA-N 451.954 3.528 0 40 JHAB O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 22920344 REVINGPYWIKZSM-UHFFFAOYSA-N 476.552 3.713 0 40 JHAB O=C(OCCCOc1ccc(F)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 23077075 VRIFVZLRWCUSBK-UHFFFAOYSA-N 467.423 3.511 0 40 JHAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(OCc2cn3ccccc3n2)cc1 23956422 IIMNHZCBHSGRKW-UHFFFAOYSA-N 456.546 3.676 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCc1ccc(OC)c(Br)c1 24764097 XKWMZAUBFZYJEJ-UHFFFAOYSA-N 476.371 3.836 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)OCc1ccccc1 25052482 JNJDQGFTIYNYPM-FTJBHMTQSA-N 457.574 3.915 0 40 JHAB O[C@@H](COc1c(F)cc(Br)cc1F)CN1CCN(Cc2ccc(Cl)cc2)CC1 26919807 FAUWJJNCQIHFQX-QGZVFWFLSA-N 475.761 3.938 0 40 JHAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)no2)cc1 27580002 LZBLZNBYSJVVQS-UHFFFAOYSA-N 479.518 3.892 0 40 JHAB CS(=O)(=O)c1ncc(Br)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1 27741813 AHRWJSSJUCSCPT-UHFFFAOYSA-N 458.643 3.567 0 40 JHAB CCOC(=O)c1cc(C)n(CC(=O)Nc2ccnn2Cc2ccc(Br)cc2)c1C 28251585 ZILQIPIUPOLJPQ-UHFFFAOYSA-N 459.344 3.928 0 40 JHAB COc1cc(Br)c(S(=O)(=O)N(C)CCOc2cc(C)cc(C)c2)cc1OC 31074107 LBKBOWXYTCAFRR-UHFFFAOYSA-N 458.374 3.783 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640267 AFDHXOLLYNDEMD-TZIWHRDSSA-N 457.621 3.634 0 40 JHAB CCOc1ccccc1N1C(=O)C(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 32899322 YYYLZERFEBBFTB-UHFFFAOYSA-N 481.524 3.881 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)C3CCN(C(=O)NC(C)C)CC3)c2C)cc1 32933321 XJKXBSXMFNDUMJ-UHFFFAOYSA-N 483.609 3.912 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C(C)(C)C)cc2)C(=O)N3)cc1C 35432418 KSNPHBJKYPBNMG-UHFFFAOYSA-N 453.608 3.701 0 40 JHAB O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc(F)cc1Cl 35532455 UOAYIJRWGIMYSU-LBPRGKRZSA-N 493.973 3.808 0 40 JHAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C(=O)C4CC4)CC3)o2)c1 40488402 CDKGOPRBCGVSJW-UHFFFAOYSA-N 469.538 3.681 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 44872726 SSSJYERVOWNCBK-UHFFFAOYSA-N 490.069 3.794 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1ccc(F)cc1Cl 57426794 RZVDMDYYQVMREN-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C)c3C)c2=O)c1 57428015 KSISYKFMQDJPBB-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc(Br)c2)nc2ccsc2c1=O 57478545 ANQDDBGGSQYJEL-UHFFFAOYSA-N 454.371 3.598 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)N[C@H]1CCc2ccccc21 57492033 ZIWZTBWWJTXRNF-SFHVURJKSA-N 451.935 3.671 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607451 ZHRMIVDZYPJIRD-HSZRJFAPSA-N 476.556 3.652 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc12 57607528 ZKIJFJVJSBKOQZ-QFIPXVFZSA-N 458.566 3.513 0 40 JHAB CSc1cccc(N2C[C@@H](C(=O)OCc3cc(=O)oc4cc(NC(C)=O)ccc34)CC2=O)c1 57752644 OLBSJOIJHCOSMG-HNNXBMFYSA-N 466.515 3.570 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1ccc(Br)cc1 67218680 QLMFIGRGZUZPGU-UHFFFAOYSA-N 490.404 3.930 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nnc(-c4ccccc4F)s3)C2)cc1 77177384 XGDRJSIKMWWPOM-MRXNPFEDSA-N 474.583 3.614 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)c1 100399071 QGJWVGPSVJDUIC-YMWNQBDRSA-N 470.525 3.573 0 40 JHAB CCOc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 113938314 MYZVXIBWSGFUGP-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1 223883738 SYXRABMQPXDKLZ-UHFFFAOYSA-N 488.993 3.880 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1c(C)cccc1C(C)C 224166540 DVPDFZGWHXJDCT-UHFFFAOYSA-N 460.596 3.719 0 40 JHAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc(OC)c(C)c1 224200538 MHDXEHMAULHPOT-KNQAVFIVSA-N 460.596 3.680 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1Cl 224601549 QBZUXQFMVGRIPU-NSHDSACASA-N 460.886 3.588 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(Br)c(C)c1 225293308 VIYGHMJXZWKAHY-UHFFFAOYSA-N 455.374 3.588 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 225617654 UNSBDUXILGWEQI-UHFFFAOYSA-N 488.635 3.693 0 40 JHAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1 225811126 GYQFQOZOMLUDJT-NRFANRHFSA-N 472.607 3.828 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)c(OC)c1 248231950 ATOYITPMNRJLAL-BJESRGMDSA-N 460.530 3.834 0 40 JHAB C[C@]12C[C@@H](c3ccccc3)C[C@](CO)(CC[C@@H](NC(=O)CCc3c[nH]c4ccccc34)[C@@H]1O)O2 257264613 LVGGGEJCBJZCDF-KSRRRKKLSA-N 462.590 3.824 0 40 JHAB O=C(c1cccc(Oc2ncccn2)c1)N1CC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)CO2 257303826 SIWXWSHUOPKGKD-DEOSSOPVSA-N 464.909 3.570 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260978412 NSLXBWVPDRGJCQ-NHCUHLMSSA-N 487.666 3.655 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408584258 NNWMHWUVCOTIKF-HXUWFJFHSA-N 464.587 3.954 0 40 JHAB Cc1cccc(N(CCCC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 408678868 ITQLOQLIHPWVIV-UHFFFAOYSA-N 472.348 3.785 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409075738 ZYTNATRQFKBFAV-MAANWLFQSA-O 478.956 3.682 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(Br)c2)C1=O 409220779 FPVABMGFMFZTTL-GZTJUZNOSA-N 458.312 3.552 0 40 JHAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCCN4CCO)CC3)n2)s1 585263519 POJGTNIOXMZFDT-OAQYLSRUSA-N 457.644 3.787 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166179 AUWSQMSIPUHYSR-DEOSSOPVSA-N 459.590 3.850 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)C2CCCCC2)cc1OC 686504 QFLWCPHTGVBPIB-UHFFFAOYSA-N 468.522 3.944 0 40 JHAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C 878908 SOUPAURYJYXXPE-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1 922275 RJXPIRLXKYVBFH-UHFFFAOYSA-N 461.565 3.751 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)cc2c1 927828 BKHPYJNXZBEHCB-UHFFFAOYSA-N 484.535 3.913 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F 943993 FOHCEMWNWDBGGA-YWPYICTPSA-N 465.316 3.779 0 40 JHAB O=C(COc1cccc(Cl)c1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 1020416 OPGJTXFRNUJGDM-UHFFFAOYSA-N 493.994 3.502 0 40 JHAB COC(=O)[C@@H](C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 1282597 VRTXVHZPCPVGLK-CYBMUJFWSA-N 454.577 3.936 0 40 JHAB Cc1ccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)c(=O)[nH]c2c1C 1372925 YHNLJSCAGLZDGN-QHCPKHFHSA-N 476.556 3.500 0 40 JHAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 1460117 VESIVLBDHCNMFG-HXUWFJFHSA-N 461.449 3.921 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(SC)cc1 1467084 BRCAUJFBNIFCNR-JKALPCAWSA-N 470.641 3.890 0 40 JHAB CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 2099019 LWQSBNAXPHFNGO-JUCRVNNTSA-N 477.561 3.677 0 40 JHAB biogenic COc1cc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)O)c2)cc(OC)c1OC 2126614 QVURXSOVOVKHMU-UHFFFAOYSA-N 450.447 3.915 0 40 JHAB biogenic COc1ccc(CN2C(=O)[C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)cc1 2406300 FYKLFRRSDHVEAR-GOSISDBHSA-N 475.345 3.659 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(C)cc3c2=O)cc1 2693212 RVDRSDCWUICDBV-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O)c1ccccc1 3337865 WZHHRYXFVQPJCB-SLQAJWMNSA-N 496.567 3.596 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 6016985 LONXYVKDYIFQSB-UHFFFAOYSA-N 476.558 3.812 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 6462129 UGPNAKMYYSVERS-LJQANCHMSA-N 483.594 3.727 0 40 JHAB CN1CCN(c2ccc(NC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)cn2)CC1 8724142 WAAAJFBBRQGFKD-QHCPKHFHSA-N 477.996 3.987 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl 8861203 BMFRLMUKAPASKX-UHFFFAOYSA-N 456.948 3.649 0 40 JHAB CCCCN1C(=O)N(CCCC)[C@@H]2OC(C3O[C@@H]4[C@@H](O3)N(CCCC)C(=O)N4CCCC)O[C@H]21 8921851 KRZRVHPJWDIBFT-UAFMIMERSA-N 482.622 3.712 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995277 GEFNIZVICCIZTN-UHFFFAOYSA-N 478.524 3.606 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9076102 RDVLWBORXLQKOC-KEVKATSASA-N 493.519 3.659 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCOCC1 9157190 VBNTUUISYBGAMR-UHFFFAOYSA-N 482.562 3.977 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 9356074 NXMLUMOHAHZJME-QGZVFWFLSA-N 499.555 3.607 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1Cl 9387967 VEABPHLFKOYENY-UHFFFAOYSA-N 488.283 3.882 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 9398496 BISLPGBNVGTSSY-UHFFFAOYSA-N 490.379 3.559 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1 9403183 ZEKCCKFPNYOWJI-VGOFMYFVSA-N 482.505 3.514 0 40 JHAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1)c1ccccc1 9450187 NIJIGXVFFZNATC-QGZVFWFLSA-N 463.559 3.871 0 40 JHAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C2CC2)cc1 9454722 USPBONSXGBNEFQ-VWLOTQADSA-N 484.618 3.825 0 40 JHAB CCn1c(COC(=O)/C=C/c2ccc3ccccc3n2)nc2cc(S(=O)(=O)N(C)C)ccc21 9468440 PCBWTDBPJLBOFR-SDNWHVSQSA-N 464.547 3.611 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2cc(C)n(Cc3cccs3)c2C)C1=O 9478106 OWRCTYHCIDZIAK-VWLOTQADSA-N 465.575 3.959 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)c1C 9515877 BRGAOJYNLUPSGE-UHFFFAOYSA-N 463.688 3.703 0 40 JHAB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N(C)CC(=O)Nc1ccc(F)cc1 9633818 JMBORMDRDDWBAS-UHFFFAOYSA-N 470.551 3.731 0 40 JHAB C[C@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1 9634708 OTEGUJLTKZWQFG-HJYWZVSTSA-N 486.952 3.922 0 40 JHAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccc(Br)cc12 9714708 ZSHSKGJQBUPBPU-UHFFFAOYSA-N 479.352 3.777 0 40 JHAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9871499 QEAVSCDLCYMPMI-UHFFFAOYSA-N 454.552 3.873 0 40 JHAB O=C(NCCCCOc1ccc(Cl)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 9884587 SUDKBDPKOPCZEK-UHFFFAOYSA-N 496.921 3.988 0 40 JHAB Cc1ccc(OCCOC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1 9949304 JODCJILGXJKRED-UHFFFAOYSA-N 485.606 3.611 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccco2)sc2c1CC(C)(C)NC2(C)C 9963950 YSJPDXHYEPSSMJ-MDZDMXLPSA-N 460.552 3.872 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)nc2ccccc2c1=O 10027912 GFCSDBJWICVEQD-WMZOPIPTSA-N 480.590 3.891 0 40 JHAB Cc1cccc(CCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 10110774 QMSSPDWTRFMWLY-XMMPIXPASA-N 450.560 3.700 0 40 JHAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 10176408 DNXWSKDTLIUKHP-UHFFFAOYSA-N 463.485 3.936 0 40 JHAB CCn1c(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCCC3 11218887 OFIQQRGNOMZALM-HNNXBMFYSA-N 485.631 3.747 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC[C@H](c1ccco1)N1CCCCC1 11599159 KEFSZFPOQJXORS-QGZVFWFLSA-N 454.596 3.732 0 40 JHAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12486054 OTKLQXSZJRQLEZ-ZEQKJWHPSA-N 489.572 3.696 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N(C)C)c2)cc1 12526314 VIGBMHHZXKLXBQ-FQEVSTJZSA-N 459.593 3.590 0 40 JHAB CCc1cccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C#N)nnc2N2CCOCC2)c1 12554874 MCAJPBSKJRXJMI-KRWDZBQOSA-N 462.579 3.657 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(Cl)cc3)C2)cc1Cl 12636085 OLDTWKYBURPPRQ-INIZCTEOSA-N 471.406 3.762 0 40 JHAB COc1ccc(OC)c2c1CN(C(=O)CCc1c(C)nc3c4ccccc4nn3c1C)C[C@H]2O 12973499 SVKCSYSKFQUJLU-OAQYLSRUSA-N 460.534 3.525 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 13039405 AKFLSZDFTGLYSP-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB Cc1csc2nc(COC(=O)C[C@H](NC(N)=O)c3cccc(Oc4ccccc4)c3)cc(=O)n12 13112744 OKCKYMSMDFLPKZ-FQEVSTJZSA-N 478.530 3.700 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 13585186 QXIYXXXXHYZQGX-UHFFFAOYSA-N 479.602 3.548 0 40 JHAB O=C(NCCSc1ccccc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13682242 KUYPUNXTEXVOEG-QHCPKHFHSA-N 468.600 3.693 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1 13857062 QGJWVGPSVJDUIC-PUBYQZPFSA-N 470.525 3.573 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)N2CCOCC2)cc1 14079300 YISSKLMDYFUGPQ-HHHXNRCGSA-N 497.599 3.805 0 40 JHAB COc1cc2nc(SCC(=O)N3CCCC3=O)n(CCC3=CCCCC3)c(=O)c2cc1OC 14086554 VBMQPCJWFWQXJL-UHFFFAOYSA-N 471.579 3.545 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1C 14413426 YIXHVSBJLWVQEI-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB Cc1c(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c(=O)n(-c2ccccc2)n1C 15627855 XDHNUPAKQXSBEV-UHFFFAOYSA-N 477.571 3.623 0 40 JHAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1Oc1ccccc1)c(=O)n2Cc1ccccc1 15963638 JKASYBJKDDUKSS-UHFFFAOYSA-N 495.539 3.859 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c2cccs2)cc1 17043150 MYZDALSHVAYBAI-QHCPKHFHSA-N 495.626 3.528 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 18158938 OTVFKKCVIQSWDH-QSNWEANLSA-N 460.292 3.564 0 40 JHAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 19823651 USMRIHZRQFVZCS-UHFFFAOYSA-N 492.689 3.786 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1Cl 19873237 IIBCZSBNLPSQKI-UHFFFAOYSA-N 457.987 3.792 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1 20574224 ITJUCSVWNMWMOB-VWLOTQADSA-N 495.507 3.892 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3ncc(-c4ccccc4)o3)c12 21441762 NZKCRMRZZLFTMT-SFHVURJKSA-N 492.557 3.989 0 40 JHAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccs2)CC1 21577572 RRDDJNKUMMENBW-UHFFFAOYSA-N 451.017 3.977 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc(O)c4ccc(Cl)cc4n3)CC2)c1C 21849437 GPWASTXQXLTXMV-UHFFFAOYSA-N 475.014 3.729 0 40 JHAB COc1ccccc1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 21942611 SSFUTPXINKEPSB-UHFFFAOYSA-N 473.913 3.883 0 40 JHAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCC[C@@H]21 22051097 FQGLITLMBXNLFN-QGQQZZQASA-N 450.535 3.814 0 40 JHAB in-vitro COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253536 DUZYFXCYKDKTLR-UHFFFAOYSA-N 498.557 3.694 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 22429679 JSPOLRNGZJICMC-GOSISDBHSA-N 454.548 3.777 0 40 JHAB CC[C@@H](C(=O)N(C)Cc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 22530257 LQFVNZDVCWMVOU-SFHVURJKSA-N 454.976 3.560 0 40 JHAB Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccccc4Br)nc13)O2 22571795 AMEBMOTXEICMTD-OAHLLOKOSA-N 463.299 3.605 0 40 JHAB Cc1c(C(=O)NCC2(N3CCOCC3)CCCCC2)cnn1-c1cccc(C(F)(F)F)c1 22990571 SVGJRFZNZDBJDC-UHFFFAOYSA-N 450.505 3.964 0 40 JHAB O=C(NCCN1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110812 YYFSJBMFDAIZCF-QGZVFWFLSA-N 476.470 3.527 0 40 JHAB O=C(CN1CCN(C(=O)c2cccc(Nc3ncccn3)c2)CC1)Nc1ccccc1C(F)(F)F 30519658 KOMLWDOVTHZRGD-UHFFFAOYSA-N 484.482 3.636 0 40 JHAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3nc(-c4c[nH]c(C(N)=O)c4)cs3)c12 30613039 PIRRDFWUJCFKRR-UHFFFAOYSA-N 457.519 3.747 0 40 JHAB CC1=C[C@@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 30881654 UGIHUWKDACYZBD-SDHOMARFSA-N 475.637 3.800 0 40 JHAB biogenic,in-vitro CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1nc(-c2ccc(F)cc2)no1 32747417 HPLQFYYCVJJHNJ-VWLOTQADSA-N 478.480 3.554 0 40 JHAB O=C(Nc1cccc(Br)c1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325477 SHWSUKSFDBMUQV-CQSZACIVSA-N 466.382 3.986 0 40 JHAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccsc4)c(=O)n32)c1 33332264 UUUGCTSLUDXQOD-VZIOXZNFSA-N 487.606 3.944 0 40 JHAB COc1ccc(CN(Cc2ccco2)C(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1 36359668 RRORLVHVIUXJSI-UHFFFAOYSA-N 453.516 3.631 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1cc(-c2cc(C)sc2C)nc2onc(C)c12 40024896 LEUYMGBUKUSXFJ-GOSISDBHSA-N 473.551 3.737 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3ccccc3Cl)c2)c2c(c1=O)CCCC2 46027753 VBWOQDKXENMTTG-UHFFFAOYSA-N 488.009 3.950 0 40 JHAB O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 58172399 BOXUCYYHMYCQHG-UHFFFAOYSA-N 460.553 3.559 0 40 JHAB Cc1ccc(C(=O)NCCNC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)cc1F 58174124 SFJIIXGFYSQANQ-LEOXJPRUSA-N 469.532 3.593 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)cc1 58327778 TYGARBLNRBVLRH-UHFFFAOYSA-N 465.579 3.811 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(F)c(Cl)c5)nc34)n2)cc1 67219080 OBJOKOSIHXAQPE-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB CCOc1ccc([C@@H](NC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)c2ccccc2)cc1 71826936 DLZJZIGXTWSKGD-SVBPBHIXSA-N 483.568 3.767 0 40 JHAB COc1ccc(-c2nc(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1OC 80357950 UQZVYJFDPMLKGZ-LJQANCHMSA-N 465.531 3.663 0 40 JHAB CCOc1ccc([C@H](N)c2n[nH]c(-c3ccc(I)cc3)n2)cc1OCC 95534562 QILHSGACTWDJDW-KRWDZBQOSA-N 464.307 3.922 0 40 JHAB COc1ccc(C2=NO[C@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c(OC)c1 100204469 PEICCCXUSXMWKM-LMGBXNGLSA-N 452.894 3.532 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OC(C)=O 107798455 PJZGNDZJTCVGNR-LSCVHKIXSA-N 462.430 3.574 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(N2CCCC2=O)c(C)c1 223082279 PEFLCAZKFROOCG-UHFFFAOYSA-N 499.633 3.876 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 223481880 ULJIXXWMRFJSAC-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB CSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 223800564 TVPIVEBSTNJSKU-ZETCQYMHSA-N 474.939 3.725 0 40 JHAB COc1ccc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c(OC)c1OC 223944156 FTTDUWHVWVQPKH-ZHZULCJRSA-N 450.491 3.701 0 40 JHAB Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1 224402200 OAHSAVBLLBYUTD-UHFFFAOYSA-N 499.677 3.577 0 40 JHAB Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1S(=O)(=O)N1CCCCCC1 225038912 NFRJLBZGPYMTBW-UHFFFAOYSA-N 459.593 3.725 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OC)c(OC)c1 225465554 MQZMDDAOBLJFLN-OAHLLOKOSA-N 463.372 3.562 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1ccccc1 225497349 RNERPIXUVJYZQY-RPWUZVMVSA-N 454.559 3.879 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(Cl)cc1 255929079 LAMDQACGYRUFEO-UHFFFAOYSA-N 456.728 3.945 0 40 JHAB Cc1nc(N)cc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)CCc4ccccc4)CC3)C2)n1 257251831 JSLHHBCAFCXLGY-MHZLTWQESA-N 463.626 3.509 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257256002 KJRYJCBEVOXDCQ-JOCHJYFZSA-N 473.573 3.567 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@H](Cc2cccc3cnccc23)C1 257262407 LLGSRPUCFZMHSV-OAQYLSRUSA-N 473.573 3.567 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@H]21 257281890 ORIZNRYUJPKNBC-WCVAZEIUSA-N 461.562 3.611 0 40 JHAB CCc1nc(C)c(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)[nH]1 257286185 PKQRZKYNHUJNAZ-VWLOTQADSA-N 475.033 3.987 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260751125 PQTZFOVXZRLETQ-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260799628 QEHSCESSNXPPKA-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)cc1OC 408551314 MZNVTGUCBGKTNR-CXUHLZMHSA-N 469.357 3.515 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1cccc(F)c1 408596468 ZMPUJQHVHIBKMI-FRKPEAEDSA-N 493.285 3.543 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2C1 408736257 ODYVKNGYZHGXBF-NVMNQCDNSA-N 463.342 3.776 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1 409027052 UAZALDUGTZWLCW-UHFFFAOYSA-N 456.495 3.739 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 409162494 FLSMQTYNVIBZCU-QGZVFWFLSA-N 497.621 3.509 0 40 JHAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)c1 409355427 BWWQLJMIDYLIJJ-CQSZACIVSA-N 466.592 3.955 0 40 JHAB COc1cc([C@@H](CC(=O)N[C@H](c2ccccc2)c2nccn2C)c2oc(C)cc(=O)c2O)ccc1O 524729234 KOAVGZXQBYROCP-NTKDMRAZSA-N 489.528 3.529 0 40 JHAB biogenic CCN(Cc1ccncc1)C(=O)[C@@H]1CN(Cc2ccc(-n3ccnc3)cc2)CC12CCOCC2 585102004 VNPXJIHJXWNQLR-VWLOTQADSA-N 459.594 3.545 0 40 JHAB Cc1cc(C)n(CCOc2cccc(CN3CCOC[C@@](O)(COc4cccc(Cl)c4)C3)c2)n1 585271646 JCWSFDWELFRFGN-AREMUKBSSA-N 486.012 3.875 0 40 JHAB C[C@H]1Cc2ccccc2N1C1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1 625180947 LQTIYXHJOKLXOK-SIKLNZKXSA-N 471.605 3.857 0 40 JHAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@H](O)COC(c1ccccc1)c1ccccc1 636939369 HWLMVCXUDJBIPS-QHCPKHFHSA-N 470.504 3.888 0 40 JHAB COc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1 645038 DFAXAMOBJKXAFS-JOCHJYFZSA-N 485.587 3.607 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)cc1 846245 XGPOSRXOOIUVMD-RUZDIDTESA-N 471.557 3.911 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1 869512 UOPGSYHMPCUEGV-UHFFFAOYSA-N 459.955 3.645 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1Cl 1008472 OZJACFFQVWETLG-WWNSAXIVSA-N 476.334 3.923 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)o2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 1200847 MONIZKDGSOVJSD-RNHBDSLOSA-N 455.539 3.775 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)cc1 1376197 GRZJQCFWGAKGTD-SANMLTNESA-N 496.527 3.519 0 40 JHAB O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 1461607 VXNZSQOJPTWNOM-OTWHNJEPSA-N 484.940 3.741 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 2291170 PTYQPXNYDNVEFG-UHFFFAOYSA-N 481.578 3.821 0 40 JHAB COc1ccc(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)cc1 2908696 YCWZHQNKJZXPJO-UHFFFAOYSA-N 462.556 3.815 0 40 JHAB COc1cccc(CNC(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)c1 2974397 FAPZZFHBLAAPST-UHFFFAOYSA-N 455.536 3.673 0 40 JHAB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C1 3273377 WVWHMIASTIBSNS-MRXNPFEDSA-N 495.601 3.829 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1cc(I)c(O)cc1[C@@H](NC(C)=O)CC2 4769604 NTJNSPIBKNYJBX-HNNXBMFYSA-N 483.302 3.813 0 40 JHAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N1CCc2ccccc2C1 6144139 HYZADSHWHZKCJK-INIZCTEOSA-N 470.572 3.679 0 40 JHAB Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2cc1C 8582683 GAAMQQPGKNFQEU-FQEVSTJZSA-N 464.595 3.574 0 40 JHAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCOC(C)C)s1 8610212 VEVULQDBTQDSGO-UHFFFAOYSA-N 460.643 3.695 0 40 JHAB aggregator COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1C)CC2 9033539 JVYXTOINDJVEKP-INIZCTEOSA-N 481.574 3.502 0 40 JHAB biogenic Cc1c(C)n(Cc2ccco2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12 9184370 YRTBDXRGEQAZLN-UHFFFAOYSA-N 454.490 3.566 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1cccc(Br)c1 9225954 PJMODLFKZRWKLL-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(OC)cc23)CC1 9352831 AWGZDYYZUMIOTK-UHFFFAOYSA-N 476.529 3.869 0 40 JHAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC 9409214 QECROABZKZRCLQ-DEOSSOPVSA-N 451.523 3.897 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cc(Cl)c2c(c1)OCO2 9461438 APTJVXACINNGNM-UHFFFAOYSA-N 488.905 3.893 0 40 JHAB CC(=O)N[C@@H](C)c1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9480902 HBFLXWYRKAFUOU-HMILPKGGSA-N 469.541 3.756 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2N)cc1 9508242 HPLQEDADTHFRDF-UHFFFAOYSA-N 478.534 3.552 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCc5ccccc54)nnc23)cc1 9508579 UYEJQMAUOBUKIP-UHFFFAOYSA-N 483.553 3.723 0 40 JHAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1cc(Cl)ccc1Cl 9513125 TVHFOOGGXCDUQV-GFCCVEGCSA-N 476.407 3.529 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccccc1F 9518104 CKJHAPDOCCVGPL-UHFFFAOYSA-N 482.324 3.781 0 40 JHAB Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(F)cc1 9599062 FVUVWXHRYAJDON-UHFFFAOYSA-N 451.523 3.862 0 40 JHAB O=C(c1ccccc1)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 9605866 LJBJEKYJXJEPHG-QHCPKHFHSA-N 463.555 3.512 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(-n4cnnn4)cc3)ccc2C)c(C)c1 9661776 QWKRQMYXHIABFZ-UHFFFAOYSA-N 462.535 3.641 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O)c1ccc(-c2ccccc2)cc1 9798760 CWLILIALKXZOKY-KWMCUTETSA-N 485.540 3.769 0 40 JHAB O=C(Cn1ccn(-c2cccc3ccccc23)c(=O)c1=O)Nc1ccc(Br)cc1F 9808691 KWEIEVISUZGSRA-UHFFFAOYSA-N 468.282 3.693 0 40 JHAB CC(=O)Nc1cccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c1 9819000 KPNRHVZCNLJDQT-UHFFFAOYSA-N 464.956 3.737 0 40 JHAB CCN(CC)CCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 9851010 SWKGVPBHAMOYDK-UHFFFAOYSA-N 464.654 3.549 0 40 JHAB O=C(Cn1c(S)nnc1-c1cccs1)NCCCCCc1nc(-c2cccs2)no1 9930192 LETFDTBZXPSTRG-UHFFFAOYSA-N 460.610 3.936 0 40 JHAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 10119309 KYQGWGVZMYZKFQ-OAHLLOKOSA-N 455.001 3.655 0 40 JHAB COc1cc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)o2)cc(OC)c1OC 10219057 MSVSDYLQDZBWDW-UHFFFAOYSA-N 495.941 3.608 0 40 JHAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 10903214 ASBFKWDAURVJJC-UHFFFAOYSA-N 451.552 3.671 0 40 JHAB Cc1nnc(SCCS(=O)(=O)c2ccc(Br)cc2)n1Cc1ccccc1 11385113 XGFUNZZYXKVSTR-UHFFFAOYSA-N 452.399 3.963 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 12478176 ZTQFVHKOJBTLTN-QFIPXVFZSA-N 492.536 3.532 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C3=O)[C@H](c3ccco3)C2)cc1 12549081 YCBLSKKXQPVLSI-ZEQRLZLVSA-N 495.539 3.910 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1 12594437 CERSANWRKDREFN-UHFFFAOYSA-N 496.073 3.769 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1 12709998 ZSFIEZRTXFMWSF-UHFFFAOYSA-N 470.614 3.876 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)s2)NC(=O)N[C@H]1c1ccc(C)o1 12741564 UMPXMNPAMIFINQ-IBGZPJMESA-N 480.926 3.680 0 40 JHAB Cc1ccc(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)cc1S(=O)(=O)N(C)C 12785760 SIUPKZDTZCKTNJ-UHFFFAOYSA-N 464.547 3.724 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 12863567 QHRPVAVMPKDHJT-WZQKQDCOSA-N 460.534 3.945 0 40 JHAB biogenic Cc1sc(-n2cccc2)c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C 12935775 UQXNEKLDPJQEAT-UHFFFAOYSA-N 463.556 3.568 0 40 JHAB Cc1nn2c(nc(N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c3ccccc32)c1Cl 12982965 NLKRUTOYBFRMQT-UHFFFAOYSA-N 477.924 3.633 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cnn(-c4ccccc4)c3)CC2)c(C)c1 13003239 OTMFLLIDQZDEJS-UHFFFAOYSA-N 466.607 3.515 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc4cc(C)c5ccccc5n4c3=S)CC2)cc1 13071409 BRUAXYDGGOMSFA-UHFFFAOYSA-N 467.620 3.599 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cc3F)CC2)cc1 13137741 VXUAUNNRTGSGOT-UHFFFAOYSA-N 453.967 3.548 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13504663 ARZRWMRMGBIPMT-SANMLTNESA-N 488.567 3.789 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1OC 13504845 HRTDSQQNRYFOMJ-SANMLTNESA-N 488.567 3.789 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 13565163 HOEKLSGAJNCWGX-LJQANCHMSA-N 485.635 3.634 0 40 JHAB CCn1cc(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)c(=O)c2ccc(C)nc21 14180326 LOQFBRXUMWNUCU-HDICACEKSA-N 482.606 3.929 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)nc3ccccc32)cc1 14227809 JPSBXVWKPDLGGY-QFIPXVFZSA-N 482.584 3.718 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(Br)c1 16386233 RVOLDDMAKBEXKS-UHFFFAOYSA-N 453.358 3.641 0 40 JHAB CCOC(=O)/C=C(\NC(=O)Nc1ccccc1)NN(C)c1ncc(C(F)(F)F)cc1Cl 18158485 UJVDVXRYQGBBHT-XNTDXEJSSA-N 457.840 3.921 0 40 JHAB Cc1ccc(-c2cnc(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 18599188 XBSYBMJECIDETL-HKUYNNGSSA-N 455.605 3.632 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19563847 LSRAYFPSFBFNTI-AREMUKBSSA-N 478.556 3.719 0 40 JHAB COc1ccc(Cl)c2c(=O)c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)[nH]c12 19793519 KXTGOSBQJQEKSO-UHFFFAOYSA-N 455.942 3.545 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc12 19824106 NVKZFYKKCQBJGX-NRFANRHFSA-N 478.662 3.915 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccccc2OC)cc1 20011162 BTQLODZOSQQBHY-FQEVSTJZSA-N 482.602 3.815 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)Cc2ccccc2)cc1OC 20011220 KKBFMLHOIKGCBP-IBGZPJMESA-N 498.601 3.781 0 40 JHAB C[C@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1 22564091 HVRFIVGGNFHXNJ-KRWDZBQOSA-N 453.516 3.853 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2F)N2CCN(c3ccccc3F)CC2)c1=O 22697697 KAHIEBPMIFJLPJ-RUZDIDTESA-N 469.532 3.699 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)N2CCN(C)CC2)cc1 22996880 QIBTYAPXTUKJNI-UHFFFAOYSA-N 455.502 3.572 0 40 JHAB O=C(Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCC2)c1ccc(Cl)cc1Cl 27664601 HDRHUMXEMKLQON-NSHDSACASA-N 473.403 3.713 0 40 JHAB Cc1cccc(N2CCN(CCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c1 28891972 WZHHXNFINCVCJT-UHFFFAOYSA-N 491.057 3.584 0 40 JHAB O=C(c1cnc2sccn2c1=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 30181093 CYGRITPEZIGQBK-UHFFFAOYSA-N 454.552 3.582 0 40 JHAB O=C(COC(=O)c1cc2ccc(Br)cc2[nH]1)Nc1cc(Cl)ccc1-n1cncn1 31413321 MFUAEJFXEITVBE-UHFFFAOYSA-N 474.702 3.960 0 40 JHAB CCOc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(OCC)cc1Br 31903945 IZUIFJHTNAUPRS-UHFFFAOYSA-N 469.401 3.757 0 40 JHAB COc1ccc(C2=CCN(S(=O)(=O)c3cc(OC)c(OC)cc3Br)CC2)cc1 32936906 KESZSWYKCYOQQL-UHFFFAOYSA-N 468.369 3.953 0 40 JHAB O=C(Nc1ccnn1Cc1ccco1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 32988113 ACZGERKFPYOQBK-UHFFFAOYSA-N 462.531 3.524 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1ccccc1 33725525 LMIYQNDIVSEGCK-FCYPAOMHSA-N 496.588 3.987 0 40 JHAB CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O 36543858 LSCLRBHBXHQEAW-ILWGZMRPSA-N 480.565 3.666 0 40 JHAB biogenic CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)c1 40069550 BGSRMVPQFGPXHX-UHFFFAOYSA-N 485.997 3.810 0 40 JHAB CCCN1CCC(N(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1 40158084 VLHTXNHWXMFGDR-UHFFFAOYSA-N 451.539 3.712 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c(C)c1 44837042 XEMCNTGKKZYJLC-UHFFFAOYSA-N 470.455 3.619 0 40 JHAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCCN1CCc2ccccc21 44843389 BWGMKYMGWPPHPX-UHFFFAOYSA-N 465.550 3.570 0 40 JHAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1 48374413 ZPJUCUPSMHVXQM-OAHLLOKOSA-N 482.274 3.930 0 40 JHAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3n2)cc1 59294472 MWEIEPYOOZFHGF-UHFFFAOYSA-N 461.532 3.561 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 59475235 NHZVQDJAIBDMJL-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 95351451 OVFNOBYIPVHFAB-GOTSBHOMSA-N 453.533 3.805 0 40 JHAB CCOc1ccc([C@H](N)c2n[nH]c(-c3ccc(I)cc3)n2)cc1OC 95534276 FQVKYOXGGYCSRA-INIZCTEOSA-N 450.280 3.532 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C(=O)OC)cc4)[C@H]3C2=O)cc1 102758507 OXQIDEMFQNVDET-TZRRMPRUSA-N 472.497 3.923 0 40 JHAB CCOc1cc(CNCCn2ccnc2)ccc1OCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 103835515 OMOSOGNFOKXWAX-RLWLMLJZSA-N 454.615 3.878 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)[C@H]1C[C@H]2CC[C@H]1C2 106520969 TZTVKUQIRGTLQS-NHAYFPRASA-N 457.644 3.901 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCC(N)=O 106739868 ACBMNQZIXSDSSW-NVMNQCDNSA-N 464.902 3.978 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222404565 MNJGVFFQWZHHAX-XMMPIXPASA-N 487.666 3.728 0 40 JHAB COc1cc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c(OC)cc1Cl 223865432 MTLDXMMTJQWVRU-UHFFFAOYSA-N 456.948 3.551 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223880763 RYBHNPYPSLCGRA-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NCC(C)C)cc1 224199240 XWXJRJWLHGVDEB-HXUWFJFHSA-N 463.578 3.561 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl 224630302 GEUKQEFOXDSQCU-SFHVURJKSA-N 464.031 3.715 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224755538 VDFOWFRTAIMEAF-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)s1 225641540 XCLZRAIOADTZIB-UHFFFAOYSA-N 478.621 3.883 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H](CC)c3ccc(OC)c(OC)c3)ccc21 225733996 OEHDPAQOTLCGBC-MRXNPFEDSA-N 450.582 3.920 0 40 JHAB COc1cc(N2CCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225997265 SAZKKCUDPZSLFX-UHFFFAOYSA-N 462.019 3.774 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245229658 CMSWWTUWXJFMDN-OJXRJRMYSA-N 458.489 3.653 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@H]1CCCO1 253500328 CODOBWPOQRSYOQ-OFNKIYASSA-N 496.612 3.629 0 40 JHAB CCN1CCN(CCCNC(=O)C2(Cc3cccc(-c4cc(F)ccc4OC)c3)CCOCC2)CC1 257312386 UNSJDMYLFYQTEQ-UHFFFAOYSA-N 497.655 3.984 0 40 JHAB CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)CCC[C@H]23)[C@@]2(C)CCC3(C[C@H]12)OCCO3 257350755 ZXPXOMWDXZTQRM-OPFGKVBQSA-N 492.609 3.787 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260741905 BJQNLKQZLMGWAN-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC(=O)c3ccccc3F)cc21 408535633 UBVDNSGAIUCDDV-UHFFFAOYSA-N 459.525 3.595 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)c(C)c1 408548429 RLANARZLAUPATI-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1 408559373 LVJJSRTUDDPSSJ-CQSZACIVSA-N 472.485 3.762 0 40 JHAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 408593121 MQCXAILSTFLMPR-DEOSSOPVSA-N 484.021 3.578 0 40 JHAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OCC)c3)N(C)C2=S)cc1 409044067 GLZYLEQBDMRRNU-PDGQHHTCSA-N 456.520 3.552 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O 409047451 ORXPERHMPXARAS-WOJGMQOQSA-N 471.487 3.572 0 40 JHAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1nccs1 409159027 UTWDVZHTVAXPMZ-UHFFFAOYSA-N 488.639 3.612 0 40 JHAB CCc1cc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)no1 585284886 JYMLXABSIJRSLR-HHHXNRCGSA-N 495.551 3.715 0 40 JHAB CN1CCCCCCN(C(=O)c2ccc(N)nc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582393 XMGIYVJVXGGMHW-GGAORHGYSA-N 450.583 4.142 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)NCc4cccc(OC)c4)cc3)CC2=O)cc1 1889149127 WNGUSXRKVYGZLP-FQEVSTJZSA-N 473.529 3.625 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C3=O)on1 2037873377 FWUMAVNAGOFMRW-VWNXMTODSA-N 477.536 3.879 0 40 JHAB O=C(O)c1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c2)c1 2048532895 LNRIQVXDSPXAHX-UHFFFAOYSA-N 450.355 3.512 0 40 JHAB COc1cccc(CN(c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1 1357083 FUFCGSGERSQBQK-UHFFFAOYSA-N 491.573 3.564 0 40 JHAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccccc2)cc1 2354074 LFMFICXUZDXDKU-UHFFFAOYSA-N 473.558 3.984 0 40 JHAB CSc1nc(NCCCCN)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 2449098 ZFQKCVDLPWQTQY-UHFFFAOYSA-N 488.683 3.800 0 40 JHAB Cc1nn(CCc2nnc(-c3nn(C)c(C(F)(F)F)c3Br)o2)c(C)c1Cl 2787701 MSUKCVNSUIIQKS-UHFFFAOYSA-N 453.650 3.961 0 40 JHAB O=C(CCSc1ccccc1)NC(=O)COC(=O)CSc1ccc(Br)cc1 3280912 PBRHHDIHLHZXBD-UHFFFAOYSA-N 468.394 3.910 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C(F)(F)F)c3)cc2)no1 3306886 ZYORNGRBWOLEQC-UHFFFAOYSA-N 455.414 3.820 0 40 JHAB CCn1c(SCc2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 3370168 YJPPFXWHLBICHZ-UHFFFAOYSA-N 474.633 3.979 0 40 JHAB C[C@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 3406689 SVDOHPOMHAIHAI-BWNDKRECSA-N 485.256 3.566 0 40 JHAB Cc1ccc(N(C(=O)c2ccccc2F)[C@@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccccc2F)cc1 4422723 SZGSFRZQXKBMPS-DHIUTWEWSA-N 485.508 3.943 0 40 JHAB Cn1c(SCC(=O)N(CC(=O)NC(C)(C)C)c2ccc(F)cc2)nnc1-c1ccccc1 6074331 DHALVFUHJUEUOW-UHFFFAOYSA-N 455.559 3.661 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2cccc3ccccc23)c1 8687749 RGXXDGBPORSJQP-UHFFFAOYSA-N 481.618 3.888 0 40 JHAB O=C1C[C@@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccc2ccccc2c1 8694553 KBJBVOHMOLKWKM-HXUWFJFHSA-N 458.547 3.524 0 40 JHAB O=Cc1cc(I)cc(I)c1OCc1cccnc1 8702319 RSXZTOGDJAGYRX-UHFFFAOYSA-N 465.028 3.682 0 40 JHAB COc1ccc(OCCNC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)cc1 9004773 UKGQBLUQFOWRQO-UHFFFAOYSA-N 455.514 3.932 0 40 JHAB C[C@H](Sc1nnc(CCC(=O)Nc2ccccc2Cl)n1C)C(=O)Nc1ccc2c(c1)OCO2 9095951 ULYPZNVMMUVOKV-ZDUSSCGKSA-N 487.969 3.888 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9508923 RIRGHLRELHUNMK-UHFFFAOYSA-N 496.589 3.557 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)ccc1Cl 9539668 GRNSCDMCTOSJCB-UHFFFAOYSA-N 489.768 3.858 0 40 JHAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc2c(c1)OCO2 9569452 NWZRSQCOWBTIJT-UHFFFAOYSA-N 454.479 3.948 0 40 JHAB O=C(Nc1ccccc1)c1ccc(CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 9712255 TYYPDRRMLDLMOW-RUZDIDTESA-N 457.530 3.565 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC[C@@H]1COc2ccccc2O1 9726961 UCDMFMJZBXKGDK-MRXNPFEDSA-N 477.517 3.573 0 40 JHAB CCc1ccccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccc(C)cc1 10277481 UKRBHXJENJKYPY-UHFFFAOYSA-N 457.640 3.745 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)Nc3cccc(OC)c3)nc2c1 10438100 MNJDJJLARVGVAR-HNNXBMFYSA-N 469.563 3.967 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(Cn3cccn3)cc2)cc1S(=O)(=O)N1CCCCC1 10643053 KFDGLACENIIYRI-UHFFFAOYSA-N 468.579 3.757 0 40 JHAB CCN(CC)[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1cccc(OC)c1 10917425 SDURSQKPDDUEHH-HSZRJFAPSA-N 492.597 3.885 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 11363619 DURDHQLCBMNRBM-BEFAXECRSA-N 451.548 3.897 0 40 JHAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2c(=O)[nH]1 11475545 JNHCURNGGXTJLH-CQSZACIVSA-N 475.954 3.669 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)n(-c3ccccc3)n2)cc1 12695795 MGLJAIVFAYLIFY-UHFFFAOYSA-N 469.545 3.837 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2cc(C)sc2C)NC(=O)N[C@@H]1c1ccc(C)o1 12735815 OQOCBVYFUOLEDC-OAQYLSRUSA-N 474.535 3.644 0 40 JHAB CCc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCC(=O)OC)n2)cc1 12791745 GBWYGIXVNPGJTK-UHFFFAOYSA-N 450.520 3.864 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 12852925 JHCZLPOZNHMOIW-UHFFFAOYSA-N 466.607 3.759 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)C(=O)[C@]31C 12870828 MMPRKMGNJFBEBT-YAHRNXAISA-N 488.588 3.738 0 40 JHAB biogenic CC(C)[C@@H](C(=O)NCCc1cccc(F)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874126 LYPHAHBLQXCEMI-CUNXSJBXSA-N 476.552 3.726 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(C)Cc3c(F)cccc3Cl)CC2=O)cc1 13110024 XHBKGRMGGBMCMG-MRXNPFEDSA-N 496.004 3.521 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1OC 13121099 YDNZQXZCTDCMBX-UHFFFAOYSA-N 454.958 3.809 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1 13137251 KTORTGWQFFEREF-INIZCTEOSA-N 460.552 3.687 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 13498694 WPMVGTSJRZBNBM-HSZRJFAPSA-N 468.602 3.702 0 40 JHAB CCC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501028 VEZIQYSSWCJHRO-RUZDIDTESA-N 490.608 3.606 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 13561711 UWBQBRXECYEHIY-UHFFFAOYSA-N 460.460 3.684 0 40 JHAB CCN(c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(C)cc1 13585392 FNDAASVBLNALDU-UHFFFAOYSA-N 493.629 3.938 0 40 JHAB O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Br 13590871 FEGIFNLKBFEIIL-NFJKTXFASA-N 460.327 3.992 0 40 JHAB CC1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)CC1 13671018 CDURNDPWMKMMGX-UHFFFAOYSA-N 456.052 3.612 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716514 IDPYWIDQCBEZTG-JOCHJYFZSA-N 457.596 3.723 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCCc4ccco4)cc3s2)cc1 13720804 JTYKDLFTGAIFNK-UHFFFAOYSA-N 457.533 3.671 0 40 JHAB O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2ccc(Cl)cc2Cl)cc1Br 13960232 NHIVRFMPWXCPCV-XGUBFFRZSA-N 471.138 3.668 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N2CCS[C@@H]2c2ccccc2F)nnc1N1CCOCC1 14070380 PZKOBDUMSKNDAZ-JOCHJYFZSA-N 499.637 3.918 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 14120490 SMORQTBXVXLPQC-FQEVSTJZSA-N 477.608 3.557 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN[C@@H](C)c2cccc3ccccc23)CC1 14196724 DJXNQYVVJAZAPZ-NRFANRHFSA-N 458.606 3.836 0 40 JHAB CN(C)[C@H](CNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 14242421 WPDRWMBHPITDSJ-HXUWFJFHSA-N 478.574 3.574 0 40 JHAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 15657269 FDNUBPUDVDDTHW-GASCZTMLSA-N 452.960 3.789 0 40 JHAB CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(O)n2)cc1 16840141 YTHGQYBGDATCEF-UHFFFAOYSA-N 457.577 3.925 0 40 JHAB CCOc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CSc1nc(C)cc(C)n1 17316077 SEFSRMMJEPKYNO-UHFFFAOYSA-N 454.552 3.593 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1ccccc1 19856263 FYVIOTRAVJJYNH-UHFFFAOYSA-N 499.427 3.584 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)cc2c1 19973299 DQCWKRIKCPQEMA-HSZRJFAPSA-N 458.566 3.816 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1OC 20005709 FRPJJTQXAUOHFI-YKSBVNFPSA-N 496.629 3.731 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008904 KNLHCHUKBLBHOP-QFIPXVFZSA-N 468.575 3.931 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 20020757 YGXUZXXXJHHWKR-GOSISDBHSA-N 466.559 3.703 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20111524 SADPHHKKKGHGQL-UHFFFAOYSA-N 469.607 3.881 0 40 JHAB Cc1cc(C)cc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1 21797127 KZQCGJNQRBGZKN-UHFFFAOYSA-N 475.549 3.994 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1occc1CS(=O)(=O)c1ccccc1 22020347 VNZMHNPUYVOXJM-UHFFFAOYSA-N 474.966 3.685 0 40 JHAB CN1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 22749096 MYWISCPIOAHLJA-UHFFFAOYSA-N 490.840 3.612 0 40 JHAB O=C(CN1CCN(Cc2c(F)cccc2Cl)CC1)Nc1ccccc1C(=O)NCc1ccco1 23248414 QDXJPQBUJRYMDM-UHFFFAOYSA-N 484.959 3.758 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23696227 INJPNRJTKIHRHU-NRFANRHFSA-N 476.042 3.653 0 40 JHAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)C1=O 25223362 ZJEVWJKCZIPKMH-VKGTZQKMSA-N 469.541 3.948 0 40 JHAB Cc1csc(SCc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ncnc3nc[nH]c23)n1 26235604 IQDPKLSNINVMLT-GFCCVEGCSA-N 454.537 3.594 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCc3nc(-c4ccccc4)no3)cc2)C1 26386812 SXPQEZLIXYQYFX-HDICACEKSA-N 468.579 3.975 0 40 JHAB COC(=O)c1c(NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CCCCC2 26771964 VIBDPVXNFAMDKL-LSDHHAIUSA-N 457.621 3.781 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC 31174188 VNTFKMLEBXUULT-SFHVURJKSA-N 456.539 3.531 0 40 JHAB CC(=O)c1cccc(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640869 HWGUUTKVPJVHIX-RBUKOAKNSA-N 479.421 3.927 0 40 JHAB O=C(CCN1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1)Nc1ccc(F)c(F)c1 32870877 ZTOASTURSDWASP-UHFFFAOYSA-N 466.479 3.608 0 40 JHAB COc1cccc(CN(C)C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1OC 32911153 DNJXNUHZPWLNDB-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB Cn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nc2cc(S(N)(=O)=O)ccc21 32946728 FZARMWPLBOXYNM-UHFFFAOYSA-N 479.798 3.912 0 40 JHAB Cc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)c1 33257113 ZNBPRAKIWZNMEV-UHFFFAOYSA-N 460.563 3.789 0 40 JHAB CC(C)(C)c1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)NC2=O)cc1 35432498 IUCUZEDFOITSJI-UHFFFAOYSA-N 459.999 3.737 0 40 JHAB Cc1ccc(NC(=O)NCC2(N(C)C)CCCC2)cc1NC(=O)NCC1(N(C)C)CCCC1 40149920 QQMUIUQLVAKRPY-UHFFFAOYSA-N 458.651 3.987 0 40 JHAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c1 40718106 VTUKKAHVGYIGAR-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)c4ccc(Br)cc4)nc3s2)cc1 41078152 CKVHCDGZOPFJFM-UHFFFAOYSA-N 471.336 3.519 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1 41086225 CEYSWICROJSAGN-UHFFFAOYSA-N 496.574 3.967 0 40 JHAB C[C@@H](NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 44857142 KSGVZWYYWLOWPO-OAHLLOKOSA-N 452.979 3.972 0 40 JHAB COc1ccccc1C(=O)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 44974712 LXFBXHVXXUMUGP-UHFFFAOYSA-N 493.541 3.738 0 40 JHAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCc2ccccc2OC)cc1 48991155 DWUSIBZBNYUTNR-UHFFFAOYSA-N 460.577 3.911 0 40 JHAB Cc1ccccc1Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 57010837 FNPFNKHBRHZYAG-UHFFFAOYSA-N 493.611 3.993 0 40 JHAB CCN(C(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21)c1cccc(C)c1 57426813 JJTBNQSLDNSDRC-UHFFFAOYSA-N 463.559 3.643 0 40 JHAB O=C(NC[C@](O)(c1ccccc1)C(F)(F)F)Nc1cccc(S(=O)(=O)C2CCCC2)c1 58304541 RVTKPYIHAGKJJR-FQEVSTJZSA-N 456.486 3.975 0 40 JHAB CCOC(=O)c1sc(NC(=O)N2CCC(NC(=O)c3cccs3)CC2)c(C(=O)OCC)c1C 62573860 CJRDCFFEMWNKLT-UHFFFAOYSA-N 493.607 3.898 0 40 JHAB C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@@H](Cc1ccccc1)CN1CCCCC1 65626733 NHBODSOCYKHPEK-AEFFLSMTSA-N 478.456 3.842 0 40 JHAB CCn1cc(C(=O)Nc2cc(C)cc(C)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338230 QFMZXFAQIXAEMY-UHFFFAOYSA-N 495.649 3.900 0 40 JHAB COc1cc2cc(CNc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)c(=O)[nH]c2cc1OC 72336296 ZLRVJXPEBUWGRC-UHFFFAOYSA-N 488.544 3.713 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 89825839 CJSWEIMOUMXDQP-HSZRJFAPSA-N 489.519 3.790 0 40 JHAB Cc1csc(=O)n1CC(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 96865460 XLWQKRODWPTBNO-FRMVMAAUSA-N 481.530 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(F)cc2)cc1 113937244 YIEWKGZCDMKMGN-UHFFFAOYSA-N 454.589 3.678 0 40 JHAB CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118931698 ULFFFHDXZQRTMT-MVCIVNJCSA-N 464.599 3.798 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(OC)c2)cc1 139129537 WWJDQGBSHUGDQG-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223068847 XXDFSBILASRCMC-NRFANRHFSA-N 487.666 3.657 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223577108 HJGNRRUKRROAHT-UHFFFAOYSA-N 482.602 3.922 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223675714 GMKSFPYHOQCSKC-FCHUYYIVSA-N 465.531 3.664 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1cccc(Cl)c1Cl 223712033 NGDRBYXMJZFNOP-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB Cc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223724169 JKGCMXHKOPXCTK-UHFFFAOYSA-N 460.502 3.664 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)OC)c1 223743806 LUVTVYWCLTYEOO-PKTZIBPZSA-N 478.574 3.585 0 40 JHAB O=C(CCc1cccc2ccccc12)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224339724 FNAWEYIKYNMBAZ-UHFFFAOYSA-N 452.576 3.752 0 40 JHAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCOc1ccccc1Cl 224370425 CHBPMKCNYDBOQH-UHFFFAOYSA-N 460.914 3.850 0 40 JHAB O=C(CCc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224423922 CXEWHQICNFUMAO-UHFFFAOYSA-N 450.988 3.642 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224632490 ZIVLDYVESRADSG-JOCHJYFZSA-N 482.021 3.936 0 40 JHAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 225251263 UORLCXWJEYXKCH-KRWDZBQOSA-N 458.923 3.711 0 40 JHAB COc1cccc(Oc2nccnc2C2CCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)c1 257263391 LPRVFTGQPJIJLB-UHFFFAOYSA-N 456.506 3.878 0 40 JHAB O=C(c1ccccc1Cn1cccn1)N1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 257295952 RAPIFXFHLNDGGQ-XMMPIXPASA-N 466.589 3.538 0 40 JHAB COc1cc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)ccc1OCc1ccccn1 257313813 UUFQXAVNOYOAEF-HXUWFJFHSA-N 472.545 3.648 0 40 JHAB COc1ccc([C@H]2CN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CCN2C(C)=O)cc1 257315013 UZNGUOPVUAZGSG-RUZDIDTESA-N 463.534 3.925 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)c(OC)cc1Cl 408592699 LJJBDJHPTCLOTD-UHFFFAOYSA-N 470.975 3.617 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408662797 PMQRKMCSZCNWCD-KDIGXEEGSA-N 482.920 3.680 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 408666409 ZLGJRRAPCRVPPS-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 408713009 GBFMZXFTZICFRC-UHFFFAOYSA-N 479.558 3.518 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1 409150462 BVKVAQGBJDPIGV-MQSCRBSSSA-N 477.605 3.567 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)CN3CCCCC3)CCO2)ccc1Cl 585285834 MWHXWIWYRCRUSR-AREMUKBSSA-N 492.060 3.513 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1339366 BQQWJOTYJOQQJK-HSZRJFAPSA-N 475.530 3.765 0 40 JHAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 1778316 CVJUCNFVDCJWGZ-UHFFFAOYSA-N 459.524 3.899 0 40 JHAB C[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1 2637864 GODASEMIHYHGLU-LJQANCHMSA-N 455.514 3.708 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 2661797 DPSPLPDAACWSNK-UHFFFAOYSA-N 499.445 3.555 0 40 JHAB C[C@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3357393 KAYVSMNNFVDYKL-INIZCTEOSA-N 497.598 3.897 0 40 JHAB CCn1cc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)c(=O)c2ccc(C)nc21 3363361 IIBFHDJBLPGAQF-UHFFFAOYSA-N 497.573 3.637 0 40 JHAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)n1 4162897 UTLHGJPNNHTWKV-UHFFFAOYSA-N 450.520 3.813 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc12 6244930 HXPCRJZFBWNLCX-CJFMBICVSA-N 470.577 3.853 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc(OC)c1OC 8442692 MZCCLGHGILBAAN-UHFFFAOYSA-N 471.579 3.902 0 40 JHAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 8762185 TZFHCLYNRGASPW-YPMBBQPSSA-N 482.621 3.762 0 40 JHAB biogenic COc1ccc(N(Cc2cccs2)C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 8966157 KCFYUBNNBOPRCP-UHFFFAOYSA-N 453.549 3.764 0 40 JHAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccc(O)cc3)[C@@H](c3ccco3)C2)cc1 9056210 GWVCNWWSDDLQRK-HXUWFJFHSA-N 460.519 3.739 0 40 JHAB O=C(CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccc(F)cc1 9323857 MLRYQWYDWNVGHE-FYJGNVAPSA-N 489.459 3.634 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccccc1Cl 9390749 LDAORNULAWNVDY-UHFFFAOYSA-N 460.943 3.515 0 40 JHAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1nc2ccccc2s1 9413189 HJLDMKOSJUYUSN-UHFFFAOYSA-N 468.589 3.580 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(NCCO)nc3ccccc32)cc1 9492508 REMBAFOSYVQJGI-VWLOTQADSA-N 469.545 3.827 0 40 JHAB COc1ccc(CCn2c(SCC(=O)Nc3sccc3C(N)=O)nc3ccccc3c2=O)cc1 9507484 ISXNSJSOUCXOAN-UHFFFAOYSA-N 494.598 3.539 0 40 JHAB COc1ccc(NC(=O)CCCOc2ccc(C(C)=O)cc2)cc1S(=O)(=O)N1CCCCC1 9631750 OSJKTWRTPCRTKE-UHFFFAOYSA-N 474.579 3.870 0 40 JHAB CNC(=O)NC(=O)[C@@H](OC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl)c1ccccc1 9811998 XJAZONQZLWCKEW-IBGZPJMESA-N 454.914 3.555 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@]23CSc4[nH]c(=O)sc4[C@H]2c2ccccc2OC3=O)cc1 9914775 QRFOESBKNSYVKV-KOSHJBKYSA-N 496.566 3.785 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)CC2)cc1 10031940 DWDLZJMQWLGDGN-HSZRJFAPSA-N 484.618 3.921 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 10450116 MQHUHAQZVGDVOQ-UHFFFAOYSA-N 464.031 3.754 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccc(F)cc3nc2C)oc(C)c1C(C)=O 10924304 VLLPXENPQSKTSU-UHFFFAOYSA-N 456.426 3.759 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCCOc1ccccc1F 11291249 QCVYUQIQXMADNO-UHFFFAOYSA-N 451.516 3.635 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(Br)c1-c1ccccc1 11477165 PAIJBNSYBBXTFG-UHFFFAOYSA-N 490.335 3.940 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN=C1SCc1cccc(F)c1 11757665 SHQOAWHKHMOUSK-UHFFFAOYSA-N 461.584 3.746 0 40 JHAB O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1 12137287 NDSLATCTUMQJQH-NRFANRHFSA-N 456.564 3.624 0 40 JHAB COc1ccccc1NC(=O)Cn1nc(Nc2cccc(F)c2)c(S(=O)(=O)c2ccccc2)c1N 12415470 HNLIQLPEAAGMEG-UHFFFAOYSA-N 495.536 3.828 0 40 JHAB O=C(c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccccc2)CC1 12520896 CQEMLVBLQKAZSC-UHFFFAOYSA-N 476.558 3.677 0 40 JHAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccncc3)nc3ccccc23)c(=O)[nH]c1=O 12521657 SGCWZXDWJGCDIJ-UHFFFAOYSA-N 486.576 3.832 0 40 JHAB O=C(NCCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 12523223 FGEZZMLBMFFSDR-UHFFFAOYSA-N 473.614 3.963 0 40 JHAB NC(=O)CN1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 12567749 BHRFZXZAVNRPFN-UHFFFAOYSA-N 474.055 3.733 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1 12604699 WMMDNOASTFTGNV-IBGZPJMESA-N 492.395 3.876 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 12660010 WQNDDDOOTRAKJB-QRQLOZEOSA-N 471.641 3.696 0 40 JHAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cc1OC 12688537 PNARGJCXVXRODR-UHFFFAOYSA-N 476.595 3.847 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1OC 12694614 NQGMFVNGWWNERZ-HNNXBMFYSA-N 492.956 3.692 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12759508 MEGWGBCWERRWAL-UHFFFAOYSA-N 475.929 3.991 0 40 JHAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)NC(=O)Nc2ccccc2F)CC1=O 12780328 XNNKLPQQOIDFAY-JKSUJKDBSA-N 455.486 3.584 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1F 12802295 QOTVOCIDKJJNOH-UHFFFAOYSA-N 477.739 3.515 0 40 JHAB COCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12907514 BLSZYLQQVTYIOV-UHFFFAOYSA-N 461.634 3.649 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C 12912680 BFQPSJAEDPTVCA-UHFFFAOYSA-N 455.511 3.612 0 40 JHAB O=C(CN1CCCC[C@@H]1c1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCCO2 12925292 GVLGLNYZVJTHGP-QGZVFWFLSA-N 452.536 3.943 0 40 JHAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 13000708 JWUJRCMKTSGVIR-UHFFFAOYSA-N 477.945 3.600 0 40 JHAB CCOC(=O)Nc1ccc2c(COC(=O)c3cccc(CN4CCCC4=O)c3)cc(=O)oc2c1 13047884 UVOBBIKKCLKIDD-UHFFFAOYSA-N 464.474 3.841 0 40 JHAB O=C(CCc1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)CC1 13083109 ARQLOKIOCVTBKW-UHFFFAOYSA-N 476.968 3.967 0 40 JHAB COC(=O)c1c(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)sc(C)c1C 13097371 AACFQGLPJUOLHZ-UHFFFAOYSA-N 492.509 3.748 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1 13117992 KEMBKMFYSFVLAQ-NSHDSACASA-N 452.367 3.771 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)c1 13506251 XUIQOSMKDRWBQB-XMMPIXPASA-N 495.601 3.908 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 13678915 IAMNLQQWUORSEN-UHFFFAOYSA-N 485.556 3.893 0 40 JHAB O=C(NCCc1ccc(O)cc1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 13732173 SHJJYTDNKWCELJ-UHFFFAOYSA-N 453.545 3.775 0 40 JHAB CCOC(=O)N[C@@H](N(O)[C@@H](NC(=O)OCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 13739048 XGBQYRHWLIGOQH-OLQVQODUSA-N 469.964 3.562 0 40 JHAB Cc1ccc(/C=C/c2nc(=S)n(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)[nH]2)o1 14189478 QMAQZLVMAQENAF-JXMROGBWSA-N 477.587 3.506 0 40 JHAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)C1=O 14201918 VSYWWQMWLQPLOS-VWLOTQADSA-N 490.589 3.666 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CCn3c(=O)oc4ccccc43)cc2)cc1 18699481 IHWSYECQKFYTTQ-UHFFFAOYSA-N 496.541 3.814 0 40 JHAB CCN(CC(=O)N[C@H](C)c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930380 XFLJYKIKWMAFLN-CYBMUJFWSA-N 489.819 3.999 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1C 20013840 RWQAGQGFZABVRH-UHFFFAOYSA-N 498.601 3.528 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(Cl)cc2)CC1 20018193 NSKFYSNZWFESNM-MRXNPFEDSA-N 450.988 3.935 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1ccc(F)c(F)c1F 20022896 KGRMRLPGYGGZMZ-UHFFFAOYSA-N 462.877 3.949 0 40 JHAB COc1ccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)c(=S)[nH]c3c2c1 20330391 KMPRQNYXVHWTTC-UHFFFAOYSA-N 498.008 3.941 0 40 JHAB O=C(Nc1c(F)cccc1F)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20494364 YNCIYFBWSFBMNY-UHFFFAOYSA-N 473.339 3.908 0 40 JHAB CC(C)C(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(-n5cccc5)cc4)ccc3n2C)CC1 20621925 RRJXXLLKAHGGKE-UHFFFAOYSA-N 484.604 3.917 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC)cc1OC 21196923 BYGJJYDTYKCAAY-UHFFFAOYSA-N 475.611 3.977 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 21346162 AVDJZAORQVMGBD-UHFFFAOYSA-N 452.942 3.865 0 40 JHAB C[C@@H]1c2ccsc2CCN1C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 21638663 SWVWHYFFSBJZBK-MRXNPFEDSA-N 464.609 3.504 0 40 JHAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256723 QJGNNVKEDGQOJM-UHFFFAOYSA-N 467.931 3.627 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2nc(-c3cccs3)cs2)CC1 22631131 XBEYCWVZFHDGOR-UHFFFAOYSA-N 470.620 3.805 0 40 JHAB COc1ccc(C(=O)NC[C@@H](C(C)C)N(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1 23055094 PVUITNZOFUWPAM-SFHVURJKSA-N 498.443 3.575 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccccc1I)N1CCCC1 23692018 AYKJSVJHDAJQOR-GOSISDBHSA-N 450.320 3.867 0 40 JHAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)C(=O)N1CCCc2ccccc21 26409856 PPGMTSKHPHUKRT-INIZCTEOSA-N 456.489 3.728 0 40 JHAB O=C(N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)N1CCOCC1 28293900 RUUPUYRKDLBVFA-HNNXBMFYSA-N 461.802 3.864 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 32797091 IBUVZHLYSBRUGY-UHFFFAOYSA-N 452.941 3.844 0 40 JHAB CCN1CCN(Cc2ccccc2CNC(=O)CCc2ncc(-c3ccccc3F)o2)CC1 32915645 OZJKRQZKQKYGEP-UHFFFAOYSA-N 450.558 3.867 0 40 JHAB O=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(I)cc2)N1 33659618 LOPWSGZSJRDTSP-RIYZIHGNSA-N 499.102 3.813 0 40 JHAB CCOC(=O)N1CCc2c(nc(-c3ccc(C)cc3)n(CC(=O)Nc3ccc(OCC)cc3)c2=O)C1 35456651 VPEQYAXIGVAUGG-UHFFFAOYSA-N 490.560 3.771 0 40 JHAB CC(C)Oc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 38772955 PGUBYBYSWSEVSL-UHFFFAOYSA-N 465.015 3.985 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1Cl 44792604 SQESYBKGFJLSAS-UHFFFAOYSA-N 474.922 3.881 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1 44903690 AHMXFFHPKCIFKB-UHFFFAOYSA-N 461.893 3.693 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCSCc2ccccc2F)CC1 44904574 MTMVENHXXZTHHI-UHFFFAOYSA-N 464.628 3.726 0 40 JHAB CC(C)(C)c1ccc(C(=O)C[C@@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 71325809 LWUOUBPHCJBZFK-NRFANRHFSA-N 452.551 3.557 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1F 71326940 BPWZMBAZWKRDPZ-UHFFFAOYSA-N 487.487 3.939 0 40 JHAB O=C(c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1)N1CCN(c2ccc(Cl)cc2)CC1 71768218 CHJVOZGCCVBXDW-UHFFFAOYSA-N 475.940 3.811 0 40 JHAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)c1ccc2c(c1)CCC(=O)N2 71930037 FYZVOBKGVUMQIT-XJKSGUPXSA-N 456.340 3.564 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)C1 72314391 KXSLAACGANOXSE-QHCPKHFHSA-N 469.588 3.988 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102087151 WUCNTZOCOIZTND-JWARSOCUSA-N 463.759 3.793 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 105875898 VRHPYJHFCZUECI-ARZBDZIHSA-N 499.633 3.874 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2c(Br)cc(C(=O)O)cc2Br)cc1 217738458 VXABGAUONDJBLV-UHFFFAOYSA-N 487.100 3.714 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222644916 CCAJDJYXYFIGSK-JOCHJYFZSA-N 467.541 3.534 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@H](C)C(=O)NC(C)(C)C 222702821 HUXQLLAGRUSGAO-LJQANCHMSA-N 463.578 3.703 0 40 JHAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)OCCO2 222733236 OOFRYTWUWVHCSX-QFBILLFUSA-N 478.998 3.530 0 40 JHAB CCCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222961947 PZOHPHRZALNUTG-LJQANCHMSA-N 456.583 3.979 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223092673 MOKMDINCPSEHHB-KBXCAEBGSA-N 485.002 3.788 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc(Cl)c1Cl 223332667 MSECWNQITXNCDQ-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223632438 ZRYSHJZSFSPZKQ-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccccc2)cc1 223741843 YIDGVRUZGLZUMK-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 223904028 ZZNILQSRJKNZLS-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 223993130 QWLPJBPDOXUNBD-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224126292 DMSNWZYPNVTRRF-XMMPIXPASA-N 499.677 3.936 0 40 JHAB COc1ccccc1OCCNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 224398919 IZUXWBZJDUEEHH-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224611309 GCQAOMJRTMBXGB-SFHVURJKSA-N 464.031 3.715 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 225188840 WLJPGLJKXCHSIH-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)cc1 225497861 PVTNOXFOBUEHQP-UHFFFAOYSA-N 499.633 3.751 0 40 JHAB C[C@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225640315 MULZDSAFOKYREN-GFCCVEGCSA-N 480.961 3.961 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 231642647 CMSWWTUWXJFMDN-DVAKJLRASA-N 458.489 3.653 0 40 JHAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)CCn4ncc5ccccc54)CC3)CO2)O1 257220148 DJSZEASUDNRSFO-WRALFONMSA-N 455.599 3.533 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)n1 257294912 QWFSVWPHHKDCLD-FQEVSTJZSA-N 469.545 3.552 0 40 JHAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccnc(N5CCN(C)CC5)c4)C3)n2)c1 257313389 USEJYBHIRIOXAM-JOCHJYFZSA-N 472.593 3.744 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 408587822 CIEJPIHJGZMKLA-UHFFFAOYSA-N 452.960 3.977 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408654128 JPLFUKYIHSMOBD-ZDUSSCGKSA-N 498.750 3.630 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409354154 ZCVFROSYGRKBBC-UHFFFAOYSA-N 489.985 3.629 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCn1ccnc1C 585270546 FLQCQRCSRVPLRB-UHFFFAOYSA-N 465.594 3.993 0 40 JHAB C[C@@H](NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2 702153 NMLVBKGEAXGDTR-LLVKDONJSA-N 494.802 3.644 0 40 JHAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 880687 RFCDMRMHURMKRW-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1376175 ZRDSKCPIEAXXPE-MHZLTWQESA-N 494.555 3.548 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Cn3c(=O)sc4ccccc43)cc2)cc1 1432378 PUBHEAXFOXVGNY-UHFFFAOYSA-N 453.545 3.811 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 2650440 YLPJXRZBOBUZFF-UHFFFAOYSA-N 495.601 3.605 0 40 JHAB O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1ccccc1C(=O)Nc1ccccc1 3416460 JXFOAUWWHZVJQK-UHFFFAOYSA-N 455.396 3.770 0 40 JHAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(NC(C)=O)cc1 3424328 AVULETMWTUZBJT-UHFFFAOYSA-N 458.367 3.991 0 40 JHAB C[C@@]12CC[C@@H](OC(=O)Nc3cccc(F)c3)[C@@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCCC1 4236742 OXRVXRPQJMNQAQ-BQFZYXLFSA-N 476.589 3.941 0 40 JHAB biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 6141969 CJXSDQWSIDBPOH-INIZCTEOSA-N 481.530 3.630 0 40 JHAB COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC 6321784 MVCDTUFZHQQRDK-UHFFFAOYSA-N 496.677 3.643 0 40 JHAB CCCNC(=O)[C@@H]1CN(Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)c2ccccc2O1 8708390 RRVBJAGEOXYUKM-FQEVSTJZSA-N 459.506 3.994 0 40 JHAB COc1ccc(C(=O)NCc2ccccc2COc2ccccc2)cc1S(=O)(=O)NC1CC1 8724812 BADIKVFLRRGXGR-UHFFFAOYSA-N 466.559 3.645 0 40 JHAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cccc(C)c1 9221213 FRGJDFALPGUFSV-LJQANCHMSA-N 481.622 3.856 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1 9236868 CWEDICIWEPIHOW-IRXDYDNUSA-N 460.357 3.755 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)n2C)cc1 9263904 FPHVQZFJKKPRTA-UHFFFAOYSA-N 465.579 3.962 0 40 JHAB CC(=O)Oc1ccc2c(C)c(CC(=O)NCCc3ccc(Cl)cc3)c(=O)oc2c1OC(C)=O 9410389 HIUIICQCEJRLNZ-UHFFFAOYSA-N 471.893 3.507 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C 9413930 BICUOLSURHDEJD-UHFFFAOYSA-N 465.575 3.839 0 40 JHAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1 9428026 YCHFDSSBCLLBLE-UHFFFAOYSA-N 457.556 3.687 0 40 JHAB COc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc(=O)oc2c1 9584970 GEWCJNGHZCFSOE-UHFFFAOYSA-N 479.510 3.984 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 9742748 PWFAGZMOJWPBJM-QGZVFWFLSA-N 457.620 3.620 0 40 JHAB COc1ccc(NC(=O)NC(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1 9812024 POTGBHUJTFJTCJ-UHFFFAOYSA-N 470.913 3.715 0 40 JHAB Cc1ccc(NC(=O)CCC(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 9971007 BKSSVSPQHVWBHO-UHFFFAOYSA-N 497.039 3.955 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1F 10273660 KBYOKJNIRSQZGL-VWLOTQADSA-N 464.518 3.604 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 10296073 YCAMZCHZIYAFBA-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 11363408 FVEUPWQWSPMRPC-KXBFYZLASA-N 466.563 3.653 0 40 JHAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 11410475 ZXAUWYRVSXEKSO-UHFFFAOYSA-N 463.527 3.959 0 40 JHAB CCCn1c(=O)n(CCC(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)c2ccccc21 12053846 XXJIIDRQABFHTN-UHFFFAOYSA-N 467.551 3.594 0 40 JHAB COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 12415188 ZKHHCFIICWBJFC-UHFFFAOYSA-N 471.554 3.543 0 40 JHAB CCCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 12424639 HKATZPOFFXFBSL-HNNXBMFYSA-N 461.634 3.876 0 40 JHAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2cc(Br)ccc2OC(F)F)N1)OCCCO4 12549557 GQCWKJHHLAFNIY-MRXNPFEDSA-N 480.269 3.658 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCCO4)ccc2Cl)cc1 12552440 RLPIMHIVURTYEK-UHFFFAOYSA-N 488.949 3.851 0 40 JHAB CCC[C@H](CNC(=O)CSc1nnnn1C[C@H]1CCCO1)c1ccc(Cl)cc1Cl 12730162 ZOGMYPTXNMMMEE-UKRRQHHQSA-N 458.415 3.951 0 40 JHAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12769633 ZTBSZJRNNNCMSI-UHFFFAOYSA-N 476.524 3.840 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1 12881283 FQPIBPMLDCHDHC-UHFFFAOYSA-N 480.590 3.502 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)NCc1ccccc1CN1CCOCC1 12918203 LXFBAKJRWNNQJE-UHFFFAOYSA-N 476.524 3.889 0 40 JHAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13015340 SFPWUCXBSYKCQB-UHFFFAOYSA-N 477.586 3.503 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccco3)n2N)cc1 13134351 GINVZJBJOLWOPK-FQEVSTJZSA-N 474.546 3.731 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)ccc1C 13163439 FKZQTHLSQLAKSL-UHFFFAOYSA-N 490.607 3.815 0 40 JHAB O=C(Cn1nc(-c2ccncc2)nc1SCC(=O)Nc1ccc(F)cc1)NCc1ccccc1 13503280 RPKRPEIENCCJPJ-UHFFFAOYSA-N 476.537 3.526 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccccc1F 13509103 GGPPWYRWQYXSQG-SANMLTNESA-N 489.551 3.670 0 40 JHAB O=C1O[C@@H]2[C@@H](C(=O)O)Sc3c(sc(=O)n3-c3ccccc3)[C@@H]2c2cc(Br)ccc21 13574879 OREZDCBPAATILW-YCPHGPKFSA-N 490.356 3.891 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2OC)N(C)C)cc1 15690752 SEBBTNHFAZEYRY-QFIPXVFZSA-N 483.590 3.537 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cc(OC)cc(OC)c2)c2cccs2)cc1 15780748 KXBBGXJDBJCBOV-OAQYLSRUSA-N 461.561 3.719 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)cc1OC 15823684 GZZJSPYPFNAPRX-UHFFFAOYSA-N 473.580 3.650 0 40 JHAB COc1ccccc1N1CCN(C(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)CC1 16841226 MWECXRVKQMDYRH-UHFFFAOYSA-N 468.966 3.622 0 40 JHAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H](C)O)C(=O)Nc1ccc(F)c(F)c1 17049859 XPYJEFLMVNESAS-MNOVXSKESA-N 453.898 3.828 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c3)CC2=O)cc1 18244852 LSDWGDVBOLDZNJ-NDOYXKHWSA-N 488.540 3.745 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1OC 20005153 WOHYPBDQYSERPA-NRFANRHFSA-N 488.993 3.563 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(F)c2F)cc1 20011187 OZEFSDDDDOUYTN-UHFFFAOYSA-N 478.492 3.985 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccc(OC(C)C)cc1 20308342 CZXGNLRJFUJHJP-RUZDIDTESA-N 492.572 3.856 0 40 JHAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1CCN(CCc2ccccn2)CC1 20592261 XFTOFQJXYGGVKW-UHFFFAOYSA-N 469.541 3.621 0 40 JHAB biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(Cl)ccc1F 20736755 UNEYRZGGZHGMNS-FPOVZHCZSA-N 456.905 3.644 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 22429033 NPYUZZYZRADBIO-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H](C)NC(=O)c3ccccc3)ccc2C)cc1 22868545 GNCBBHNYVFCLSP-SFHVURJKSA-N 481.574 3.952 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(Cl)ccc3C)[nH]c2=O)cc1 23119051 CWQKPNIPENLXFP-UHFFFAOYSA-N 477.995 3.858 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2F)s1)NC[C@@H]1CN(Cc2ccccc2)CCO1 23330312 OMRACMWTBKNVFG-QGZVFWFLSA-N 473.599 3.530 0 40 JHAB CCOc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1F 23471977 FIXNUJQETOOESI-UHFFFAOYSA-N 467.379 3.988 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)O[C@@H](C)c3nc4ccccc4c(=O)[nH]3)[nH]c(=O)c2c1C 23635766 VCQFSEKASXAKBJ-WCQYABFASA-N 470.576 3.764 0 40 JHAB O=C1C(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C(=O)N1CCc1cccs1 23842780 YJSSAWMDOJEOAC-UHFFFAOYSA-N 454.577 3.528 0 40 JHAB NC(=O)N[C@H](CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc(Cl)cc1 23844554 AKCAUHGJTAPMNC-MRXNPFEDSA-N 485.835 3.608 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(NC(=O)c3cccs3)c2)N2CCOCC2)cc1 23936358 SQEMBTYJKOUZSR-JOCHJYFZSA-N 465.575 3.812 0 40 JHAB O=C(OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cc2ccccc2[nH]1 24300384 ACHIWDBYPSWJRQ-UHFFFAOYSA-N 466.847 3.741 0 40 JHAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1nc2ccccc2s1 24832189 CLYXUYOBYMQMJJ-SZEUEKNRSA-N 461.634 3.625 0 40 JHAB CCC[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccccc1 24832410 PVTOHDCRBJRHIG-QAPCUYQASA-N 487.603 3.501 0 40 JHAB C[C@H](S[C@H](C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2 25220739 IYJNDBLFCPYPKT-KGLIPLIRSA-N 452.540 3.790 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)c1 26524467 RVTCNUWJTHJFOK-UHFFFAOYSA-N 466.559 3.739 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(c1ccccc1)c1ccccc1 28208627 HARNAUMWWPNKDV-UHFFFAOYSA-N 464.587 3.546 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1I 29796434 FKURESGBRGLDGB-UHFFFAOYSA-N 465.316 3.990 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640100 ATWZVZHREWLLDT-QUCCMNQESA-N 457.621 3.634 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3ccc4ccccc4c3)c2)C[C@@H](C)O1 32876711 YGGZIZMBBVPRLZ-CEXWTWQISA-N 496.585 3.822 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccc2c(c1)NC(=O)CO2 32958285 XVGLGXCHXNBFGN-CQSZACIVSA-N 461.499 3.732 0 40 JHAB O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1 33301042 VZBHMIWHZWWFCK-UHFFFAOYSA-N 495.020 3.582 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4cccc(F)c4)c3)C2=O)o1 33647936 LJYDZDOKBXHLOA-NDENLUEZSA-N 450.422 3.877 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 34829196 DBAUNCDQDCXDCA-MRXNPFEDSA-N 481.578 3.615 0 40 JHAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1sc2c(c1C(=O)c1cccs1)CCCC2 36350497 MCXOROIZJGJCFX-UHFFFAOYSA-N 483.615 3.909 0 40 JHAB C[C@@H](NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)c1ccc(NC(=O)Nc2ccccc2)cc1 40115285 UILWXUOTWZCTAL-OAHLLOKOSA-N 484.516 3.555 0 40 JHAB COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 44885445 COGKAYRRAKVTDH-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N(C)c3cccc(Cl)c3)c2=O)c1 57426887 WUTGNSNLYCTVAF-UHFFFAOYSA-N 469.950 3.598 0 40 JHAB Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccnc1)N1[C@H]2CC[C@@H]1CC(O)(c1ccco1)C2 57721753 ZHEJYVKOVUCCHT-UOSLRKETSA-N 456.550 3.871 0 40 JHAB Cc1ccc(Oc2cc(CNC(=O)NCCS(=O)(=O)Cc3ccccc3)ccn2)cc1C 58160050 QKYAGTOHPJZAOA-UHFFFAOYSA-N 453.564 3.905 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)Nc1ccc2c(c1)OCO2 67289318 MZFURPCIUWDLOI-UHFFFAOYSA-N 495.289 3.695 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)N3CCOc4ccc(C)cc43)nc(O)c2C1 67291369 WWIQGYZXYSWJNW-UHFFFAOYSA-N 492.601 3.575 0 40 JHAB C[C@H](C(=O)Nc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 89573955 JYWOICOYLIDHAT-QGZVFWFLSA-N 457.983 3.827 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 89825849 YAANULRECVSBTQ-QHCPKHFHSA-N 471.529 3.651 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1c(C)nn(-c2ccccc2)c1C 96997165 KWLITTHZLHJVCT-UHFFFAOYSA-N 466.607 3.902 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100870455 HMOBMRSERGNOHC-NASAMZNDSA-N 450.922 3.706 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 103684753 OFBVJAOFOKDQRH-DEQYAXRXSA-N 455.096 3.592 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222381942 ZSZYCZZOAYOULU-IBGZPJMESA-N 479.602 3.600 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1nnc(SC(C)C)s1)O2 223190004 KFRMILBMYHSTHO-SFHVURJKSA-N 490.632 3.942 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)c2ccccc2O1 223905475 QLDBUWQTRJMRRX-IBGZPJMESA-N 474.579 3.770 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 224051307 SGJAKFDTYQIFBG-UHFFFAOYSA-N 461.591 3.666 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224171596 GPLKYLBWRZDNHH-IBGZPJMESA-N 457.379 3.650 0 40 JHAB O=C(CSCc1cccc(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224278060 ZTVJCQWIDQAMQT-UHFFFAOYSA-N 469.028 3.553 0 40 JHAB CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3C)S(C)(=O)=O)n2)cc1 224493266 HJGMWZZGCVTZIQ-UHFFFAOYSA-N 486.594 3.649 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225148023 XQCFBJDSSDYUDO-XMMPIXPASA-N 487.666 3.657 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(C)c(C)c2)cc1 225241654 BJBBFDDIJQSAMB-JOCHJYFZSA-N 480.586 3.763 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225516429 ZCPFGLXHIPOKEC-ZJSXRUAMSA-N 487.666 3.646 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc(Cl)c(N(C)S(C)(=O)=O)c3)cc2)CC1 225971910 YTMDEWAEUQERSZ-UHFFFAOYSA-N 450.944 3.583 0 40 JHAB CC(=O)N1CCN(C(=O)c2cccc(Cn3ccnc3)c2)C[C@@H](Cc2cccc3ncccc23)C1 257200685 AEMRMBWJZNCTKJ-QHCPKHFHSA-N 467.573 3.643 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCn2ccnc2)CC[C@@H]1Oc1ccc(F)cc1 257212947 CFNXPQLRODNNIX-DHLKQENFSA-N 478.568 3.757 0 40 JHAB O=C(C[C@H]1CN(C(=O)CCCn2cccn2)CC[C@@H]1Oc1ccc(F)cc1)N1CCCCC1 257306599 SUZGZJXCBIUAHL-REWPJTCUSA-N 456.562 3.501 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)cc1OC 408561818 VPTWHOPTDOPCAN-ZDUSSCGKSA-N 456.923 3.536 0 40 JHAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1 408605533 JEALIXFSQBFDCN-UHFFFAOYSA-N 457.596 3.841 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)CC2)c1C 408623695 SOJIBYFBZBKVMT-UHFFFAOYSA-N 470.422 3.725 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)cc4C)c3)C(=O)[C@H]21 408654318 BGFTWTVKNLJFTF-VKFKNLQPSA-N 458.514 3.801 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 408692992 ALAPRAZSUOHQJD-KRWDZBQOSA-N 473.595 3.650 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 409130360 HNSPNLDXWAVBFX-GFCCVEGCSA-N 470.831 3.902 0 40 JHAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1 409163055 LGOMDVKREZSKEH-RQZCQDPDSA-N 488.905 3.588 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC 409215696 DRCHLBQLMNGRJB-DZZSIBQASA-N 485.942 3.669 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O 409242299 WRWRXSMGBUIJQN-CPNJWEJPSA-N 495.333 3.780 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C 409346911 LTPDXXSHRJUFTR-KEYYUXOJSA-N 450.008 3.747 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3COc4c(cccc4OC)C3)ccc2C)cc1 590596604 MFUIXTBEFDXDMU-OAQYLSRUSA-N 496.585 3.937 0 40 JHAB C[C@@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 604383081 GPLMRQAKPOLIOE-QNWVGRARSA-N 492.569 3.712 0 40 JHAB biogenic,in-vitro CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)Nc1ccccc1)CC2 1549174849 SGDJKCJJYCUSAD-QHCPKHFHSA-N 460.578 3.933 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)N1CCOCC1 686582 BDBKSPCJPINRQL-UHFFFAOYSA-N 476.023 3.930 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886149 PIIQYQZDOZBZMH-QHCPKHFHSA-N 480.569 3.714 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2ccco2)cc1)N1CCCC1 1325463 XLVQONUCFGWHRG-UHFFFAOYSA-N 492.594 3.637 0 40 JHAB COc1ccc(CCN2CN(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2414255 WKUQNYFCGWASON-UHFFFAOYSA-N 464.522 3.993 0 40 JHAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)s1 2630807 BUFHDEPMFTUIRP-UHFFFAOYSA-N 468.670 3.923 0 40 JHAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nc5c6cnn(C)c6ncn5n4)c3N2)cc1 2802399 QNQIHCZRTPISLH-CVEARBPZSA-N 469.431 3.543 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(OC)cc2)cc1 3468499 IPNJGAZGGZCTHH-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)C1 3499997 ZSKLSCHZLFRWDA-HUUCEWRRSA-N 454.910 3.802 0 40 JHAB O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NC(=O)Nc1ccc2c(c1)OCCO2 3563982 LLYQHFOELGXUAW-UHFFFAOYSA-N 478.433 3.550 0 40 JHAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1 6089895 DYXPQMWTWFPQDN-QHCPKHFHSA-N 474.517 3.855 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccccc1Br 8583724 MYJJBAUNONBGDY-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)OCc1nc(N)c2c3c(sc2n1)CCCCC3 8729364 HULXTHUFEAVDSI-UHFFFAOYSA-N 455.536 3.876 0 40 JHAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1c2ccccc2NC(=O)C12CCCC2 8747800 IULFDSHKOKTCRG-UHFFFAOYSA-N 473.499 3.521 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C(=O)NC3CC3)c3ccccc3)o2)c1 8751064 YYPYRKCRDRWKMB-FQEVSTJZSA-N 486.619 3.879 0 40 JHAB CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3 8791859 GQJAOXUTBHOMQE-UHFFFAOYSA-N 453.539 3.631 0 40 JHAB biogenic Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 9124026 XRVALSYZGWFBAL-UHFFFAOYSA-N 492.023 3.590 0 40 JHAB CCOc1ccc(CCNC(=O)Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)cc1OCC 9321143 UEYPMFVDHKUMFZ-UHFFFAOYSA-N 474.561 3.628 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)ccc21 9356089 QJQRNRGDYZYUPH-UHFFFAOYSA-N 470.938 3.584 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)NC(=O)N[C@@H]1C 9441228 WWHDNFWTLRDUFW-MRXNPFEDSA-N 493.589 3.862 0 40 JHAB COc1cccc(NC(=O)CC[C@@H]2NC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 9482803 GEMLNZZZCBOPSW-FQEVSTJZSA-N 454.914 3.712 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1 9488391 SSICTDWIDKNEHZ-IERDGZPVSA-N 453.539 3.500 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)cc1OC 9533918 SEZNPJNEPXNOED-UHFFFAOYSA-N 460.596 3.895 0 40 JHAB CCc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)c1 9692532 RFRQQAJGLULRPC-FQEVSTJZSA-N 452.561 3.912 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C1=N[C@H](C)CS1)c1ccc(Cl)cc1 9797150 UJTDKOGEXFNMBV-MRXNPFEDSA-N 494.038 3.807 0 40 JHAB O=C(/C=C/c1ccc(Br)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9914156 MDDFRGRZXQWRBT-VQHVLOKHSA-N 489.757 3.603 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(OC)c(OC)cc32)cc1OC 9938685 VOOUTSAAVMBHNU-UHFFFAOYSA-N 482.533 3.586 0 40 JHAB COc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O 9974063 KWNOHTMQRVSLKH-GOTSBHOMSA-N 491.496 3.786 0 40 JHAB Cc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974185 NOSRMPCGMRDRST-IRXDYDNUSA-N 472.611 3.500 0 40 JHAB COc1cc(C(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)cc(OC)c1OC 12390716 ZDPYYOZSOIFNLU-UHFFFAOYSA-N 465.550 3.501 0 40 JHAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C 12629843 TYXIVFVQDWBUQR-ZDUSSCGKSA-N 477.011 3.551 0 40 JHAB COc1ccc(CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Br)cc1 12694623 SQAWYWDKEJHLMQ-GOSISDBHSA-N 451.386 3.626 0 40 JHAB CCOC(=O)[C@H]1CSCCN1Cn1nc(-c2c[nH]c3ccccc23)n(C[C@@H]2CCCO2)c1=S 12755328 LDEXEMPIRDVZAI-OXJNMPFZSA-N 487.651 3.679 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)n2)c(OC)c1 12927041 MQOVIBQXSDPKDX-YIONKMFJSA-N 458.536 3.704 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1OC 12986224 RCQPSJHXJVBZKH-UHFFFAOYSA-N 477.970 3.519 0 40 JHAB CC(C)Cn1c(N)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)c(=O)n(C)c1=O 13015347 RTFWMBIQZHQZQY-INIZCTEOSA-N 496.618 3.919 0 40 JHAB CC[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13064688 NTXPSZYGBYBMFU-HSZRJFAPSA-N 452.603 3.972 0 40 JHAB COc1ccc(C2=NN(C(=O)Cn3nc(-c4cccs4)oc3=O)[C@H](c3ccco3)C2)cc1 13128355 RQLCTPBUJXSKBY-KRWDZBQOSA-N 450.476 3.544 0 40 JHAB CC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2ccc(SC)cc2)s/c1=C\C(=O)c1cc(C)cc(C)c1 13131604 YVPVYLBLDHKKNN-YDAWTTCSSA-N 494.682 3.655 0 40 JHAB COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 13504652 QTWFJVLCLCAMMB-RUZDIDTESA-N 458.541 3.781 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 13580746 YABYHVULBIVGKE-CYBMUJFWSA-N 456.923 3.536 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 14276603 PGSIVYJOZFXTLK-UHFFFAOYSA-N 474.586 3.784 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1 15230793 GNMMYMZWDSSSEZ-HSZRJFAPSA-N 494.525 3.879 0 40 JHAB COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 15882011 AONLHLAXSUWYEZ-RUZDIDTESA-N 473.573 3.646 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)cc1S(=O)(=O)N1CCCC[C@@H]1C 16836492 FJPBFJPALLXJHA-IRXDYDNUSA-N 492.569 3.890 0 40 JHAB COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc(OC)c1OC 17017008 JUTSYOVLYVWGJJ-FQEVSTJZSA-N 466.534 3.684 0 40 JHAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc(S(N)(=O)=O)cc5)(C4)C2)C3)cc1 18267877 RFKCITZSHHGSMI-GBXBDOIYSA-N 482.602 3.662 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19499674 OLLAAICHBRZBRJ-DEOSSOPVSA-N 462.598 3.763 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 19604062 PPRSIHKUSOJULO-UHFFFAOYSA-N 452.580 3.799 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 19822808 AIRHHWCDXMJNDM-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1 19856235 YGQKKBQPIHQVLW-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 19930857 SPPZQIWKQHEHIT-XXBNENTESA-N 452.576 3.771 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1 20024804 IFCNNPLLICWFSZ-QGZVFWFLSA-N 454.548 3.673 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 20572238 XHRDLHFNGOLTQE-NLJXWPIHSA-N 496.954 3.989 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)nn1-c1ccccc1C(F)(F)F 22355920 RKBLZNMBLKKPFU-UHFFFAOYSA-N 485.466 3.511 0 40 JHAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)C(=O)N1CCNC1=O 23274380 IJXZMQFDIIFOEN-AWEZNQCLSA-N 457.943 3.532 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(C(=O)NC[C@H](c2ccsc2)N(C)C)cc1)c1ccsc1 25332198 QGKZLYLFFUSTCW-FGZHOGPDSA-N 470.664 3.875 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 25806539 SBFLLGSNMQZIRT-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB Cc1noc(C)c1CN(C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccccc1 25885216 RDCHDUXZYKJXPW-PUAOIOHZSA-N 452.555 3.961 0 40 JHAB O=C(Cn1cnc2ccccc2c1=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 26401593 OXTOFQDIZJLDGI-UHFFFAOYSA-N 452.558 3.976 0 40 JHAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C1CCN(c2ccc3nncn3n2)CC1 30621929 UFGSHGYYECCDBD-QFIPXVFZSA-N 465.561 3.770 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N[C@H](c1ccccc1)c1ccccc1C)S(C)(=O)=O 30756351 DTQWEOAEXBDTCQ-RUZDIDTESA-N 452.576 3.984 0 40 JHAB COc1ccccc1OCC(=O)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F 32101448 WPYAOMIODHPRFY-SFHVURJKSA-N 473.245 3.724 0 40 JHAB COc1ccc(OC)c(N2C(SCc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640954 PHBCEXVFIPUVSV-WMZOPIPTSA-N 452.985 3.632 0 40 JHAB Cc1cc2occ(CC(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)c2cc1C(C)C 32706069 FKXBHXANIVEDOL-UHFFFAOYSA-N 484.618 3.886 0 40 JHAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC[C@H]3c3nnc4ccccn34)cc2)c1C 32809064 HJTCUEFUHXVMOY-QFIPXVFZSA-N 472.549 3.615 0 40 JHAB Cc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)cc1Cl 32996186 IBGYQGQFZZLYKC-UHFFFAOYSA-N 470.942 3.727 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 33131334 NEIKMQHIMDHXPT-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=O)o1 33672259 QFYKKZFWCNCAJB-NDENLUEZSA-N 450.422 3.877 0 40 JHAB CCc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]n2)c1 38703857 WWEODWZERSCCMV-UHFFFAOYSA-N 454.552 3.772 0 40 JHAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc3nc(NC(C)=O)sc3c2)cc1 40139030 ZCMHVAPBYUGRSH-UHFFFAOYSA-N 454.537 3.575 0 40 JHAB CC(C)(C)c1nn(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(=S)o1 40139235 KIQPUFBMKSJAGZ-UHFFFAOYSA-N 473.521 3.615 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1N1CCCC1=O 44949519 PFPBYSUXVUTKLP-UHFFFAOYSA-N 455.001 3.687 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1ccc(F)c(Cl)c1 57493947 TXOCWEAHCFSWBO-UHFFFAOYSA-N 463.943 3.960 0 40 JHAB NC(=O)C1CCN(Cc2cccc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)c2)CC1 68744790 MIIMVWVHUVQZBW-FADFPCINSA-N 492.664 3.530 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)c1 95483147 KPZPUOLIDXERTO-MBKAAHDRSA-N 476.529 3.579 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1)c1ccc(OC)c(C)c1 224127829 SRAXRKLTTCNBOT-HXUWFJFHSA-N 478.636 3.628 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225127010 MQNAYFFLITVZKH-DEOSSOPVSA-N 487.666 3.875 0 40 JHAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)ccc1Cl 257245773 IQZUOCKWZWQIOX-NRFANRHFSA-N 472.941 3.652 0 40 JHAB C[C@]1(O)CCN(CC(=O)Nc2ccc(Br)cc2)C[C@@H]1Oc1cccc(Cl)c1 257325100 WRLGDHLVYBRAQQ-ICSRJNTNSA-N 453.764 3.945 0 40 JHAB O=C(N1CCOC[C@H](Cc2ccc3nccn3c2)C1)C1(Cc2ccc(F)cc2)CCOCC1 257326604 WXVYXWDQEDZEPI-JOCHJYFZSA-N 451.542 3.530 0 40 JHAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@H]2C)n1 260739883 QFCARZGGMAXQSP-LJQANCHMSA-N 453.660 3.877 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3OCC)CC2=O)cc1 408667754 KLHVMBWRUKOFJU-IBGZPJMESA-N 482.533 3.577 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408671235 TXCICXGAGFTGTO-IPHXSNPTSA-N 464.905 3.754 0 40 JHAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)N2CCCC2)c(OCC)c1 409370323 OWHQSMUYKRKJCR-JOCHJYFZSA-N 471.579 3.854 0 40 JHAB COc1cc(N2C[C@@H](C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)CC2=O)cc(OC)c1OC 524732470 HBRMHQFDWOYYDD-MGPUTAFESA-N 463.534 3.740 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCc1c[nH]c3ccc(Cl)cc13)C=C2 604405144 XKFWDUFGLVINAQ-UHFFFAOYSA-N 453.926 3.553 0 40 JHAB biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc4c3ccn4C)[C@H]21 604419545 JARBQPPDLSSJAN-SANMLTNESA-N 496.523 3.949 0 40 JHAB CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574095 BORNUTGPQAZGKX-UHFFFAOYSA-N 450.583 3.743 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1281212 MIIOCQOMBPPKAH-QHCPKHFHSA-N 456.498 3.693 0 40 JHAB O=C(OCn1ncc(Br)c(Br)c1=O)c1cccc(C(F)(F)F)c1 1386260 ZVRBIARWENQJJL-UHFFFAOYSA-N 456.012 3.602 0 40 JHAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 1960926 IHXFLNULGNKNMI-UHFFFAOYSA-N 454.788 3.527 0 40 JHAB O=C(COc1cccc2c1CCN(Cc1ccccc1F)C2=O)N1CCN(c2ccccc2)CC1 2716493 STXDWMNCRVBKEV-UHFFFAOYSA-N 473.548 3.752 0 40 JHAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)NC[C@H]3CCCO3)c12 3490011 KZRUNLJWGPYNOP-GOSISDBHSA-N 476.558 3.909 0 40 JHAB CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1C(F)(F)F 6074359 ITWXRGHWVQUMDO-UHFFFAOYSA-N 494.905 3.960 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 6193157 KERMBEMTMKYBPH-QFIPXVFZSA-N 458.672 3.732 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1 6577087 HAFVYSKURMXBGR-UHFFFAOYSA-N 479.537 3.853 0 40 JHAB Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 8582721 ABCNZVKCAMDDPP-GOSISDBHSA-N 484.603 3.520 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21 8595628 RQMQJYHDUFPQND-RUZDIDTESA-N 495.507 3.892 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1 8613973 JDKPSMRDJFPIND-UHFFFAOYSA-N 450.560 3.728 0 40 JHAB biogenic CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1 8680666 PKOBMPJIEHESHQ-RUZDIDTESA-N 493.560 3.830 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3cccs3)o2)ccc1C 8692678 HQUOAOVHBAPVHV-UHFFFAOYSA-N 466.610 3.868 0 40 JHAB CCCNC(=O)[C@H]1CN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc2O1 8987116 DCXLZAAJBFOLTP-HSZRJFAPSA-N 467.529 3.868 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1 9306233 YCTAWHRKCMWCDR-AWEZNQCLSA-N 457.531 3.575 0 40 JHAB CN(C(=O)CSc1ccccc1C(=O)OCC(=O)Nc1sccc1C(N)=O)C1CCCCC1 9351656 MFRPKEASKFPLQH-UHFFFAOYSA-N 489.619 3.526 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cccc(Cl)c2)cn3CC)CC1 9435901 FAOXDLGUYBCDCT-UHFFFAOYSA-N 477.989 3.789 0 40 JHAB COc1ccc(C2(CN3C(=O)[C@H](CCC(=O)Nc4cccc(Cl)c4)N=C3O)CCOCC2)cc1 9484644 LGOSHFPHXJVDSU-NRFANRHFSA-N 485.968 3.941 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)CC1=O 9509137 BXTQLHJBFWOGTR-QGZVFWFLSA-N 479.558 3.738 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9578319 IJDXORRNCBTXSD-NDEPHWFRSA-N 485.540 3.848 0 40 JHAB COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1 9594685 YUSGAABPNQDPON-HSZRJFAPSA-N 472.994 3.979 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@@H](c1ccco1)N1CCCC1 9641867 WTZYOBHAXXDYIY-IBGZPJMESA-N 466.538 3.810 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)c1 9742000 CNIKZISDHFNQFP-OAQYLSRUSA-N 481.617 3.567 0 40 JHAB CCOc1ccc(NC(=O)CN2CCCSc3ccccc32)cc1S(=O)(=O)N1CCCC1 9744296 JEFRUWMYOZYZHB-UHFFFAOYSA-N 475.636 3.811 0 40 JHAB C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9792293 XUBCIGMZTCBUAB-LJQANCHMSA-N 466.559 3.781 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9951412 RJDQGRGWNKJAKK-UHFFFAOYSA-N 497.596 3.850 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9974431 LBBIOVHIJQKVLP-CQSZACIVSA-N 483.384 3.506 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 9985901 CWCVKDVGMOCTOV-MHZLTWQESA-N 483.609 3.881 0 40 JHAB CCN(CC)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCO3 10066888 JHTYKGQNPDDKBU-FQEVSTJZSA-N 455.536 3.540 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCc2csc(NC(=O)c3cccs3)n2)CC1 11796767 FXAAYQSWWLTULD-UHFFFAOYSA-N 456.593 3.747 0 40 JHAB O=C1[C@H]2C[C@@H](CC1(Br)Br)C(=O)C(Br)(Br)C2 12368345 HZGGSLJHQVFWJG-WHFBIAKZSA-N 467.777 3.527 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 12479905 OUJMNZVGULENCO-CPJSRVTESA-N 489.601 3.558 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)cc2)cc1 12552360 KOLBPVVCPFSPNI-UHFFFAOYSA-N 452.532 3.839 0 40 JHAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12555758 BLVCUTYAPPVTSI-UHFFFAOYSA-N 496.536 3.700 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cc2C1=O 12800024 KPVQXTSPKCIRKI-UHFFFAOYSA-N 472.339 3.556 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)C(=O)N(c3ccc(C)cc3)C2=O)cc1 12804752 JJBODFDTPNYZPC-XMMPIXPASA-N 496.523 3.677 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(Br)cc1Cl 12816274 IUYGCHZSFWTKQB-UHFFFAOYSA-N 459.793 3.760 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c(C)c1 12886799 MLZWBWOEJHIGMU-UHFFFAOYSA-N 475.008 3.619 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12984085 PIMVAHHJSUKMHL-KROKWJMESA-N 487.666 3.861 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(OC)c3)CC2)cc1 13069243 LMMZILVSFXCEPF-RBUKOAKNSA-N 459.612 3.542 0 40 JHAB C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(c2ncccn2)CC1 13113340 OHFPWIWOKGVVEB-GOSISDBHSA-N 458.591 3.826 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3coc(-c4cccs4)n3)CC2)cnn1-c1ccccc1 13117640 GHPMCSBGQHQCFM-UHFFFAOYSA-N 453.955 3.925 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)no1 13505689 NYWVYKSLDAOONA-HSZRJFAPSA-N 468.510 3.717 0 40 JHAB CC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2ccco2)CC1 13561768 LSUWWMHUPOSIMO-GOSISDBHSA-N 462.476 3.587 0 40 JHAB CC1=C[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccccc3Cl)N2c2ccccc21 13627717 YJYDSMJKSIHBNT-AGIBEUSCSA-N 476.960 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)c2)cc1 13679846 PTBZMPHZRJBROQ-NRFANRHFSA-N 493.585 3.957 0 40 JHAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc3nonc23)c2c[nH]c3ccccc23)cc1 13728771 SFQZBTJKKXUPDF-GOSISDBHSA-N 455.474 3.600 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 13787991 JCIZSPTVSDDPDB-QYOOZWMWSA-N 479.536 3.845 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NC(c1ccccc1)c1ccccc1 14022849 UQRLMIYVLGQOQQ-UHFFFAOYSA-N 471.557 3.972 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1 14391213 KGMPVBIQVHKMAB-OAHLLOKOSA-N 481.412 3.736 0 40 JHAB CC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 15306488 ZNQXQVBJFKGRBH-LBCJCTBSSA-N 465.553 3.612 0 40 JHAB O=C(CN(Cc1c(F)cccc1Cl)C1CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 16311228 ZRMZNCBKQHBDFD-UHFFFAOYSA-N 465.978 3.867 0 40 JHAB CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)Nc3ccccc3Br)ccc12 18536835 DZWCSGFBCPARSD-UHFFFAOYSA-N 473.323 3.642 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502033 FCULXOJOCRGMOG-YGWSKSRPSA-N 466.509 3.580 0 40 JHAB Cc1cnc(-n2ncc(C(=O)NCC(C)(C)N3CCOCC3)c2C(C)C)nc1-c1ccc(F)cc1 19607059 PYYGVQBPOKGEBK-UHFFFAOYSA-N 480.588 3.741 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2C)cc1 19856098 SELHDTAEDNAIIM-UHFFFAOYSA-N 452.532 3.544 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20047491 DUWQGCIJFWGQCN-UHFFFAOYSA-N 499.976 3.866 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 21127985 RUZPFYDWAOVGMA-UHFFFAOYSA-N 456.608 3.501 0 40 JHAB CCN1CCc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)sc2C1 21295719 IKNQZLKDFBYJLJ-UHFFFAOYSA-N 484.603 3.777 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(C)cc4C)c3=O)n2)cc1OC 23125886 TTYCCFXFALSQST-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O 23956675 IJWRETJUUDBRHA-RUZDIDTESA-N 478.574 3.672 0 40 JHAB C[C@H]1CN(C(C)(C)CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C[C@H](C)O1 24528240 YHKULGYWUXTGMI-STQMWFEESA-N 459.900 3.599 0 40 JHAB C[C@@H](C1CC1)N(Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(F)(F)F 24974314 JFWIDIDYORWHMF-ZDUSSCGKSA-N 479.546 3.605 0 40 JHAB CCn1c(Sc2nccc(C(F)(F)F)n2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 29435980 DUTPYXHWOKELMM-UHFFFAOYSA-N 484.529 3.710 0 40 JHAB CCOc1ccccc1Nc1nnc(SCC(=O)NCc2ccccc2CN2CCOCC2)s1 32745132 ULFQILYGQMKBPG-UHFFFAOYSA-N 499.662 3.921 0 40 JHAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccc(C(N)=O)cn3)CC2)cc1Cl 32916296 USIJBIXWGSYQFI-HSZRJFAPSA-N 463.969 3.644 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(OC)cc(OC)c2)CC1 33560164 TYCSVUHIGUDCMK-UHFFFAOYSA-N 491.013 3.543 0 40 JHAB CCc1ccc2c(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 35851790 VJQHKCKUOBNWGP-MTXNFPGFSA-N 469.463 3.699 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ccccn3)CC1)cn2Cc1ccccc1 36358944 HVGZPRJECSQXHR-VWLOTQADSA-N 470.529 3.731 0 40 JHAB O=C(O)c1c([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2ccccc2n1Cc1ccccc1 36360657 SYKKIBDTCQSFKV-XMMPIXPASA-N 470.529 3.731 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)n2CC)NC(=O)N[C@H]1c1ccc(C)o1 40058046 AWWHJKIKPURKGU-NRFANRHFSA-N 481.578 3.754 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)c1cccnc1 40086879 WXRJMNVGMDGNLK-UHFFFAOYSA-N 482.462 3.951 0 40 JHAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)no1 40087033 RFYPZYQAHIOJGK-CYBMUJFWSA-N 480.593 3.544 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318504 UUXWUISUNNDWCC-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(=O)c1=O 67256802 BLAHFKSKDXKRCH-UHFFFAOYSA-N 467.831 3.709 0 40 JHAB COc1ccccc1C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1 72321411 DUSXCTJXGLZPBK-RCZVLFRGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(C)cc(=O)c1O 96115184 SYMRPTANTKXMGR-OAQYLSRUSA-N 450.487 3.905 0 40 JHAB biogenic Nc1c(N(Cc2ccccc2)C(=O)/C=C\c2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 96557784 SYHPWXMDQROFAR-SSZFMOIBSA-N 470.504 3.553 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 96585727 PRLPVSGHLNSVKH-BAOGCXAUSA-N 483.977 3.541 0 40 JHAB CN(C[C@H]1CCCN1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccccc1 106172052 UWGMUHJOKKMLKP-NQIIRXRSSA-N 460.500 3.894 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 223558341 VIJDJUICEJSKAC-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(OC)c1 223732222 CQZOEBHUOBWMOS-DHIUTWEWSA-N 450.564 3.807 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 224218898 GPXLKILWMOFZGB-HXUWFJFHSA-N 494.373 3.922 0 40 JHAB O=C(CSCc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224277982 STYSWFXITBFKDG-UHFFFAOYSA-N 469.028 3.553 0 40 JHAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 224493711 QLNHFSVTVPQDMM-RUZDIDTESA-N 480.586 3.709 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCCCC2)CC1 224834692 PDMKNKHZIBMYNC-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 224942765 QODOIRLUKGHRKX-GFCCVEGCSA-N 452.986 3.626 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225550650 WJGVZCREBFWUIX-INIZCTEOSA-N 478.014 3.908 0 40 JHAB COc1cccc(OC)c1CNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C)cc1 225845720 ZLHQGEGGQLDIQJ-UHFFFAOYSA-N 466.559 3.694 0 40 JHAB COc1ccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 225999824 UQFVDUHXEUZQIH-UHFFFAOYSA-N 452.576 3.900 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 226056668 YXOJFSWGSHURPE-UHFFFAOYSA-N 485.400 3.596 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)CC1 226072470 DREGEINHOCYOCN-UHFFFAOYSA-N 470.591 3.629 0 40 JHAB CC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)c4cccc(Cn5cccn5)c4)CC3)CO2)CC[C@@H]1O 257287627 PQUNGMHPYVFJND-PPJWLVRDSA-N 467.610 3.651 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)Nc4ccccc4C(=O)O)CC[C@H]3O[C@@H]21 257294434 QUDCECNFJCFVOE-NEAFDXBVSA-N 480.561 3.971 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 261014024 UUSCRYKGBAQWGS-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C 408558441 JACHSGSMVJXHRS-LLVKDONJSA-N 450.866 3.981 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408591084 IRMTXHBPWLBNDD-UHFFFAOYSA-N 499.555 3.510 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3OC)cc2)c1 408601306 FHXJNOHDNHDTQB-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 408664170 NUJAFTZXWQMZTM-OBOXTYGSSA-N 496.563 3.765 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1 408669099 WIKKZEGTASZELD-UHFFFAOYSA-N 458.486 3.929 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCSCc1c(F)cccc1Cl 408703304 RHNTUXKKXAUQHW-UHFFFAOYSA-N 487.018 3.935 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(C)cc1 408822913 MVQJOCOPOGVDFM-FQWPPLDYSA-N 462.571 3.505 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccccc2)cc1OC 408981987 XBINHYAQOCFLTR-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409065184 DWJKQHCXQDMENX-ZEQRLZLVSA-O 461.973 3.731 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 409150148 ANMQLMWXJXAWTA-UHFFFAOYSA-N 467.595 3.537 0 40 JHAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)NCc1ccco1 409337886 YRVHSWVOAZFMKS-QCQDVHPSSA-N 465.556 3.609 0 40 JHAB Fc1c(I)cc(I)cc1I 575715081 RJYYCXUWWYYWBY-UHFFFAOYSA-N 473.792 3.640 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2)c1C 585120737 HDLZPYVSCNTVPZ-QHCPKHFHSA-N 480.586 3.954 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NCc2ccccc2F)[nH]1 2332241894 DFBQHSIHXZADJE-IVGWJTKZSA-N 450.558 3.611 0 40 JHAB CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 1319591 CGMUHSNJRXPSSA-YYAPTOLPSA-N 490.508 3.923 0 40 JHAB biogenic,in-vitro COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)c3ccc(F)cc3)n2)c1 1372684 UMDWKOKOJSQHFM-UHFFFAOYSA-N 461.453 3.632 0 40 JHAB COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccncc3)c(=O)[nH]c2cc1OC 1377567 PYXYOHYJJVICSB-UHFFFAOYSA-N 473.485 3.512 0 40 JHAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3cc(C)on3)N(CCc3ccc(F)cc3)C2=S)cc1 1443886 IGKPDLNNQLTACG-HXUWFJFHSA-N 482.537 3.704 0 40 JHAB Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 2160148 RLGLNTDVDYIYLS-UHFFFAOYSA-N 462.477 3.920 0 40 JHAB biogenic CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1 2272821 QKJBNXQNGGHPGN-UHFFFAOYSA-N 493.501 3.536 0 40 JHAB Cn1c(N)c(-c2nc(C3CCCC3)c(C(=O)c3ccc(Br)s3)s2)c(=O)n(C)c1=O 2659387 BSKVMQMGIFCTEG-UHFFFAOYSA-N 495.424 3.502 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6075135 COBPKCBXEQMKIG-INIZCTEOSA-N 492.026 3.842 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281118 ZBWXEIOFOOWJRV-DEOSSOPVSA-N 491.596 3.598 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8612331 XCJUECOPSBLBDI-LJQANCHMSA-N 469.559 3.638 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 8667196 SEGUFPBABSHEBQ-QHCPKHFHSA-N 462.575 3.706 0 40 JHAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)C(C)C)c1 8692657 OYRGFKDSDMVKBL-QHCPKHFHSA-N 471.623 3.871 0 40 JHAB COc1cc(C(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC 9006129 FSUWHMQQLRNSPH-OAQYLSRUSA-N 490.965 3.706 0 40 JHAB COc1ccc(N2C(SCc3ccc(F)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9060741 QMLKKNXQTGCRMW-DLBZAZTESA-N 470.975 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(-c2ccccc2)cs1 9119382 QRHQJMVLHAVODQ-UHFFFAOYSA-N 463.606 3.800 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1ccccc1 9165741 REBDAFUQGCFVIA-JLGINSKQSA-N 454.548 3.681 0 40 JHAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc2nc(N3CCOCC3)sc2c1 9257269 DAZJBAJTDMHAKW-UHFFFAOYSA-N 458.927 3.723 0 40 JHAB CCc1ccc(-c2csc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 9283515 GTGINIDFRCTBPD-UHFFFAOYSA-N 487.603 3.654 0 40 JHAB CN(CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccccc1 9469706 YGHOJECQYABSHR-UHFFFAOYSA-N 465.619 3.883 0 40 JHAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 9491655 OQRNPYKHQQFIMN-INIZCTEOSA-N 467.547 3.945 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(C)cc4)C3=O)cc2)cc1 9493522 CQZXIJIFZAIXFD-MHZLTWQESA-N 486.528 3.662 0 40 JHAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccccc1C(F)(F)F 9519640 FBUHIFRTHUHTFA-UHFFFAOYSA-N 493.507 3.695 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc(Br)c2)c1 9580663 YNFDLFBRPBULOG-GOSISDBHSA-N 462.369 3.898 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cccc(OC)c1)c1ccc(C)cc1 9646264 AHZGXGAOVWHLDF-UHFFFAOYSA-N 474.560 3.686 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 9666625 OFMNKKXLNWWIBJ-OAHLLOKOSA-N 455.898 3.848 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccccc1F 9739463 RBVODFIPEVGDBG-UHFFFAOYSA-N 460.458 3.870 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)[C@@H](C)Cc2cccs2)cc1 9782094 PUBRGUYXVMADPB-KRWDZBQOSA-N 455.580 3.581 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)cc2)CC1 11951121 JLVJCJOLYDTMDO-UHFFFAOYSA-N 459.594 3.907 0 40 JHAB Cc1cc(Br)cc(C)c1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 12138031 ABFSCDPSFZXMGN-AWEZNQCLSA-N 455.374 3.722 0 40 JHAB COc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12526060 FNNBZWCFRJAUCF-DYVFJYSZSA-N 483.384 3.556 0 40 JHAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12561742 BDKXCXXZAMWBMZ-UHFFFAOYSA-N 497.429 3.988 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nccn2-c2ccc(C)cc2C)sc(C(N)=O)c1C 12627496 JWLCPBIEIODRPR-UHFFFAOYSA-N 472.592 3.865 0 40 JHAB Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1S(=O)(=O)N(C)C 12648468 QHNPVSOLLVMZJU-RMKNXTFCSA-N 471.362 3.747 0 40 JHAB COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)[C@@H](C)C(=O)NC1CCCC1 12701670 PBAUHMWKQWQQQT-KRWDZBQOSA-N 496.999 3.791 0 40 JHAB CCc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12780698 GQXUVCWRFIZGHP-UHFFFAOYSA-N 470.570 3.672 0 40 JHAB O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12880760 INLDJNDIJGEXFN-RYUDHWBXSA-N 489.343 3.865 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(-c2nnnn2C)c1 12889367 QQEIZTBJDWZNGT-FQEVSTJZSA-N 466.611 3.665 0 40 JHAB CN(C[C@@H](O)COc1cccc(Br)c1)S(=O)(=O)c1ccc2ccccc2c1 12916926 QQJYWSLOGBJZCE-GOSISDBHSA-N 450.354 3.663 0 40 JHAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1 12934614 AVEIKXVJLMCGSF-INIZCTEOSA-N 458.543 3.912 0 40 JHAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(I)cc1 12995050 PCEQFWJKEZJSQN-INIZCTEOSA-N 456.349 3.972 0 40 JHAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(Cl)c1Cl 13000683 BUCYFVWPGVPGBA-UHFFFAOYSA-N 484.361 3.715 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 13064283 INOZRACELRVJBR-JTHBVZDNSA-N 466.586 3.598 0 40 JHAB COc1ccccc1C(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13083543 FPPUPIYJSSEMGV-INIZCTEOSA-N 478.940 3.657 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498666 PVPWEAABKNLCJQ-VWLOTQADSA-N 490.608 3.878 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3cccc(C)c3C)CC2)cc1OC 13505079 HBAXTDWUFVJPBE-AREMUKBSSA-N 488.592 3.860 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1 13508730 GIMPPBRLAFBSDX-XMMPIXPASA-N 495.942 3.761 0 40 JHAB CC(C)[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 13719827 VNOWCQLTELBJEK-RWJVBYDYSA-N 494.526 3.515 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1 13838909 RYVZDZLMQXJSJA-ICSRJNTNSA-N 461.628 3.760 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)CC2)cc1 14075330 AXSNXIHGYGMHOF-UHFFFAOYSA-N 460.555 3.743 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)cc1 14184251 LDENAGSNHTXEKD-RUZDIDTESA-N 479.558 3.766 0 40 JHAB CCCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720886 PTDCYKUTGMVALO-UHFFFAOYSA-N 457.600 3.541 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(Br)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 16287088 VWMQPKAQORMKPS-JKEWHWFESA-N 488.426 3.937 0 40 JHAB COc1ccc(/C=C/c2nc3s/c(=C\C4=Cc5ccccc5O[C@@H]4C)c(=O)n3n2)cc1OC 16742091 ZQGPRYGLCVEJGT-OFMJFXKZSA-N 459.527 3.703 0 40 JHAB CCOC(=O)c1c(N)n(CCNC(=O)c2ccc(Br)cc2)c2nc3ccccc3nc12 16778241 NKYWBQUURMRVRT-UHFFFAOYSA-N 482.338 3.536 0 40 JHAB O=C(OCc1cc2c(cc1Br)OCCO2)C1CCN(C(=O)c2cccs2)CC1 17134616 JRYVYALSOGFWBH-UHFFFAOYSA-N 466.353 3.877 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 18205387 LLZXTKGNDYXYHE-UHFFFAOYSA-N 475.419 3.536 0 40 JHAB Cc1ccc(OCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(Br)c1 18233064 XHUOLWCSUDYWFO-UHFFFAOYSA-N 475.339 3.742 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](c1cccc(F)c1)c1nccn1C 18236050 DFCPMNBVUCLGLU-JOCHJYFZSA-N 470.570 3.562 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2cc(Cl)ccc2OC)cc1OC 19856417 PSGJDCLQHOLOSK-UHFFFAOYSA-N 485.002 3.723 0 40 JHAB O=C(C[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 19962029 VYARHNCEERZODH-IBGZPJMESA-N 484.468 3.610 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(Br)cc2)CC1 20018669 AZRMCUJNJZAGFV-AWEZNQCLSA-N 499.402 3.875 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 20150697 IGDYNVPJCWRFIT-XHOYROJHSA-N 456.564 3.699 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(O)nc4c(-c5ccccc5)nnn4c3c2)cc1OC 21867582 VNMQQRXFTYBTIE-UHFFFAOYSA-N 469.501 3.640 0 40 JHAB biogenic CCOc1cccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 22431400 XATUMLYQJWXRMQ-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1 22788606 KJLAGWXIHFAUJJ-UHFFFAOYSA-N 487.044 3.579 0 40 JHAB CCN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1ccc(OC)c(OC)c1 22972304 CHOJDYQUMUTJMC-FQEVSTJZSA-N 465.472 3.832 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)cc1 23641110 HUIXYTUOEBKIID-UHFFFAOYSA-N 463.534 3.686 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 23968208 NODVHYOBKWHHJY-MHZLTWQESA-N 453.546 3.941 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)cc1 24334588 VBJCPSKNOOHWLT-UHFFFAOYSA-N 457.578 3.785 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1N1CCCC1 24450944 BQPPRKHLPNNRFH-UHFFFAOYSA-N 484.496 3.879 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 25284700 QLBVEVHMWVBUIB-HZPDHXFCSA-N 460.577 3.753 0 40 JHAB COc1cc(/C=c2/sc3nc([C@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)ccc1OC(C)=O 27024285 WCPHAPWTSCYCLJ-YLGPQKKFSA-N 480.373 3.691 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Cl 30752252 DEODYYUXKTZOML-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB CCOc1cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)ccc1OCc1cccnc1 31889673 XZGVPHOLIJMGJJ-UHFFFAOYSA-N 450.520 3.630 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 32721481 FXJGQORRWJGYBQ-LJQANCHMSA-N 455.967 3.806 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2c3c(nn2-c2ccccc2)CCCC3)c(=O)n(-c2ccccc2)n1C 32814958 CFMLSTIMEWQURU-LJQANCHMSA-N 499.571 3.733 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccn3)c2)cc1Br 32843891 BUBMUNNNXDOQCK-UHFFFAOYSA-N 462.325 3.906 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cccc1C 33780516 QQZPNPMABKZWML-UHFFFAOYSA-N 455.559 3.757 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)CC1 35301369 HZUWECRWDAFFJH-UHFFFAOYSA-N 478.637 3.504 0 40 JHAB O=C(NCCSC1CCCCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38772062 BMZYZBINLWINET-OAQYLSRUSA-N 452.686 3.843 0 40 JHAB COc1cc(CCNC(=O)[C@@H](C)NC(=O)c2ccc(Br)cc2)ccc1OC(F)F 39978557 TZGPAMKKNWEGIP-GFCCVEGCSA-N 471.298 3.536 0 40 JHAB O=C(OCc1nnsc1Cl)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 39995740 WNMQKFMARYFVQG-UHFFFAOYSA-N 484.386 3.949 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)n1 40286761 KFJHJPXXNCATDT-YADHBBJMSA-N 493.541 3.527 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641604 LGHSOCFEPNYGJQ-XMMPIXPASA-N 460.582 3.931 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)s3)C2=O)cc1 58328311 JUPXFTYKJZHDIC-NRFANRHFSA-N 463.943 3.764 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(C)cc3Cl)C3=C2C(=O)OC3)cc1 67288945 MQJDQMVFMCTADB-HXUWFJFHSA-N 457.939 3.886 0 40 JHAB COc1ccc(COC[C@@H](O)CN2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1OC 84667952 VFVVBZGRMUSNBO-QUCCMNQESA-N 471.623 3.570 0 40 JHAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 95117076 AJWVWPHHYQAGQX-QFIPXVFZSA-N 468.575 3.897 0 40 JHAB C[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 97133611 XQAUIZGXPYMWKS-UDDWMFPDSA-N 470.591 3.657 0 40 JHAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 101590122 GQGNBPNPISRPSX-CGXNFDGLSA-N 498.322 3.516 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 104830412 YKWGUDUGGUQADH-QUUBCVNESA-N 477.564 3.793 0 40 JHAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccccc1F 144970700 KNZKYNIJKKFMRR-IBGZPJMESA-N 461.493 3.513 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2ccc(OC)cc2)CC1 222584055 OFLYXLGSSJMDCK-UHFFFAOYSA-N 466.987 3.811 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 222727303 SAOOPEXWOMPIHK-YJBOKZPZSA-N 466.987 3.842 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222918524 HFOUBRRIDKXYCT-OAHLLOKOSA-N 465.413 3.971 0 40 JHAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCOCC1 222962940 OQGSSAXQCYXNFJ-QGZVFWFLSA-N 474.648 3.799 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223043822 IFKPPVLFLSBGIL-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 223315862 KSLVBPQETGCTOT-FQEVSTJZSA-N 469.365 3.943 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)c1 223316076 QBGBKTCMGWLNRS-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB Cc1ccccc1OCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223692731 GJJDBQQEXLEZTJ-UHFFFAOYSA-N 454.548 3.749 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225005358 ZILJWQNHQMICQU-LEWJYISDSA-N 495.645 3.792 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 225215843 CSTNBLBCONZGTK-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225489235 DMVKVHJDXAXQDW-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225609310 ZEBOBJLDYJCXBG-PKTZIBPZSA-N 467.570 3.670 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225649821 AVUOJAKQANJLGA-AUSIDOKSSA-N 491.629 3.622 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2n1Cc1ccccc1 225744808 SDZNJMDJAHCOEA-UHFFFAOYSA-N 459.637 3.656 0 40 JHAB COc1ccc(CNC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225837644 IKDOQSNXXQSNEY-UHFFFAOYSA-N 463.275 3.599 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(OC)cc3)C2)cc1C 260734137 GFPLQXQKHXQZDF-ICSRJNTNSA-N 460.596 3.680 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 260897648 NSEMICATJBQFML-RUZDIDTESA-N 487.666 3.932 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 260915001 CEILIQLOTDXGHX-GOSISDBHSA-N 456.564 3.588 0 40 JHAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 408595436 QFMUCHUTBOOTGF-CQSZACIVSA-N 455.374 3.789 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1ccnc1 408621637 NNPICHKIQUAJGW-UHFFFAOYSA-N 481.405 3.587 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1 408654064 JIOVQDQAGUFHQN-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@H]12 408667388 SUJAFCWHSKOJNN-YFZFPPMRSA-N 452.894 3.837 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1Cl 408672476 ZHYSUHLDUTUMQD-QDGJQWLKSA-N 466.921 3.979 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 408679600 OJLXGDBILDBGCN-UHFFFAOYSA-N 483.011 3.888 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCCCC1 408693065 FEEREPUALKSVQH-UHFFFAOYSA-N 473.595 3.650 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1 408907442 OBVZDCRYSURHFR-GOSISDBHSA-N 450.626 3.598 0 40 JHAB CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC 409105315 IJNVTSQSCOHLQW-XBLUXWHVSA-N 458.330 3.844 0 40 JHAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OC)c(OC)c2)C1=O 409199266 AZDYEGIYPMUCST-CEITULEQSA-N 458.330 3.844 0 40 JHAB CC(C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409202004 QAHZFAXXLZKNLV-LICLKQGHSA-N 476.302 3.907 0 40 JHAB O=C1N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C(=O)N1Cc1ccc(OCc2ccccc2)cc1 590411664 QAYRBPKUMFHVOD-VWLOTQADSA-N 480.517 3.529 0 40 JHAB COc1ccc(CN2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166207 BHFDGYCRWUMNQN-RUZDIDTESA-N 461.606 3.910 0 40 JHAB O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)N[C@H]1CCCN(c2ccccc2Cl)C1=O 1657775129 DQZPSTCWXMFFLR-AZUAARDMSA-N 456.930 3.775 0 40 JHAB CCOC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4 985026 NCHAAPKTHKMCAI-UHFFFAOYSA-N 470.576 3.638 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2N)cc1OC 2193429 AJUOEMGQEJTGQO-UHFFFAOYSA-N 454.339 3.714 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(N3CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 2944440 WXVFMHNWBFGZHR-FQEVSTJZSA-N 452.551 3.853 0 40 JHAB biogenic COc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccc(F)cc2)c(OC)c1 3327542 FSKQNONERUDZMY-UHFFFAOYSA-N 456.543 3.994 0 40 JHAB COc1ccc(OC)c([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCCC(=O)O)c1 6924648 LLBRVGCPAZKSJT-LJQANCHMSA-N 456.495 3.654 0 40 JHAB CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 8596787 YYFDMZASABRZMW-UHFFFAOYSA-N 474.554 3.619 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)[C@H](c3ccco3)C2)cc1 8634555 RIKRBDVNUGZKHT-LVXARBLLSA-N 456.502 3.733 0 40 JHAB COc1cc2c(c3oc(=O)c(CCC(=O)N4CCC5(CC4)OCCO5)c(C)c13)CCC(C)(C)O2 8765242 RWFKYGSWPIGEPY-UHFFFAOYSA-N 471.550 3.512 0 40 JHAB biogenic COc1ccc(CCNC(=O)C[C@H](C(=O)Nc2ccccc2)C(=O)c2ccccc2)cc1OC 9165550 PPUBLFLNJIOHPV-QFIPXVFZSA-N 460.530 3.890 0 40 JHAB COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9195232 NDIIBRJZXXFUON-UHFFFAOYSA-N 475.505 3.675 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCCC2)C1=O 9223909 SXZDSCBZURZKBB-XMMPIXPASA-N 454.958 3.822 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccccc2)cc1 9260307 ZSWSYWLCKVZGIY-QHCPKHFHSA-N 485.587 3.607 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1 9391215 DYBHOJQEADJLSR-UHFFFAOYSA-N 495.513 3.536 0 40 JHAB Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc1 9405125 RCDWGPMNZDPZKM-UHFFFAOYSA-N 451.939 3.927 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NC(=O)NCc1ccco1 9466312 WCXFFVCIEPEYAP-UHFFFAOYSA-N 469.473 3.924 0 40 JHAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1OCC(=O)N1CCOCC1 9470701 SKUIIEJLBPJIFJ-HHHXNRCGSA-N 487.556 3.700 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 9495051 NCFBDUQDMFNZMP-UHFFFAOYSA-N 461.971 3.659 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 9580649 DDPDUCKFNYDZFL-SZBWURDLSA-N 460.574 3.656 0 40 JHAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9594439 SCUXVUJOSYIJBA-JOCHJYFZSA-N 464.543 3.701 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O 9633917 YHCQWCDSRXJREQ-QGZVFWFLSA-N 468.487 3.594 0 40 JHAB NC(=O)Cc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)s1 9666719 XBOGKBCGDDVCJK-UHFFFAOYSA-N 492.582 3.786 0 40 JHAB CSc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)o2)c1 9707589 PQWWONXUSDPGNF-QGZVFWFLSA-N 488.591 3.510 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(CN4CCCC4)nc4sc(C)c(C)c34)CC2)cc1 9796010 YCDNKYVTRWICNZ-UHFFFAOYSA-N 485.679 3.723 0 40 JHAB CC[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 9806225 PZFHXLIOKDSSKW-KRWDZBQOSA-N 480.428 3.659 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(OCCC(C)C)cc1)c1ccccc12 9925745 WTARTXMWBMCISQ-VWLOTQADSA-N 480.590 3.814 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccccc2OC)cc1 10110259 UXMOXHHERNLWCR-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1 10250144 BLLBWELDBBZSSH-NRFANRHFSA-N 480.590 3.979 0 40 JHAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCCN2CCCCC2)cc1 10278288 FSSLGAACPUZYMK-UHFFFAOYSA-N 464.031 3.912 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O 10337144 UXIKSBGLSLVPPW-HNNXBMFYSA-N 451.976 3.580 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 10450091 KUZOVCIZDBGTOV-UHFFFAOYSA-N 491.679 3.605 0 40 JHAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NCCC1=CCCCC1 11411383 HIFLXJKCYUIIAM-QGZVFWFLSA-N 466.575 3.552 0 40 JHAB Cn1c(=O)c2ccccc2n2c(CNc3ccc(Br)cc3Br)nnc12 11725283 RWVSSSRVUWBRGL-UHFFFAOYSA-N 463.133 3.718 0 40 JHAB CC(C)c1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)nn1[C@@H]1CCS(=O)(=O)C1 11997197 NCKNXNMGXRFUBJ-QGZVFWFLSA-N 472.636 3.996 0 40 JHAB COc1ccc2c(CCNC(=O)CSc3nnnn3-c3ccccc3C(F)(F)F)c[nH]c2c1 12274203 YJOBWXUAHHYPPE-UHFFFAOYSA-N 476.484 3.622 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1 12477049 IPDZPLYOLQJVSS-FQEVSTJZSA-N 479.606 3.744 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c(C)c1 12486144 VSQJUOHHDDFNFP-BKMJKUGQSA-N 489.572 3.696 0 40 JHAB CCCCCn1c(CCC(=O)N(C)c2nc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2CCCC 12506107 JUUKBTFASYXVFR-UHFFFAOYSA-N 480.569 3.613 0 40 JHAB CCCn1c(CCC(=O)Nc2ccc3[nH]ncc3c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12525646 DJZXURCQQOGSFG-UHFFFAOYSA-N 480.594 3.678 0 40 JHAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCC[C@@H]1Cc1ccccc1 12739907 FLLSQWDRYLTTDB-GOSISDBHSA-N 458.488 3.593 0 40 JHAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2c1 12767821 GAZVCMHBELUAKP-GOSISDBHSA-N 468.575 3.920 0 40 JHAB CC(=O)CCc1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc1 12943988 GTWQIIYGNPRRNZ-XMMPIXPASA-N 469.541 3.934 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C[C@H]1Sc2ccccc2NC1=O 12978667 JOJJYESSHBPHDR-QGZVFWFLSA-N 462.369 3.658 0 40 JHAB CCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 12993511 ICLLXBRLKBMRQK-JOCHJYFZSA-N 472.607 3.906 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 13007353 FJVDOPUOKQBUIQ-MRXNPFEDSA-N 456.486 3.935 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500784 DGKHTRMTYQLVBB-HSZRJFAPSA-N 488.592 3.930 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508966 RNQXCNUSFIKWRU-SANMLTNESA-N 489.551 3.724 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc(OC)c1OC 13567383 DBLJSUQWOTXDSW-HNNXBMFYSA-N 471.510 3.701 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 13676158 HIEGXYBUIGTUAC-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB O=C(COc1ccc(Oc2ccccc2)cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 14018045 WCEJYIVTVPXDRI-UHFFFAOYSA-N 468.531 3.987 0 40 JHAB O=C(NCCCCOc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14120251 OTTPUUFTHXXZAS-QGZVFWFLSA-N 468.978 3.855 0 40 JHAB Cc1ccc(OCc2nc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)cs2)cc1 14170566 KQMHQWBMROXCRQ-QFIPXVFZSA-N 455.555 3.973 0 40 JHAB COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 14291876 ZUZKTOQTZCEYBF-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB O=c1c(Cl)c(NC[C@@H]2CN(Cc3ccccc3)CCO2)cnn1-c1ccc(C(F)(F)F)cn1 15114748 LBXZMCXVOZTZNK-QGZVFWFLSA-N 479.890 3.613 0 40 JHAB O=C(CN(c1nc2ccccc2s1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 18597710 VUSTVJBRSXERKP-UHFFFAOYSA-N 481.555 3.902 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2NCCN2CCOCC2)cc1 19898475 SFNXIBPXPJUHII-UHFFFAOYSA-N 461.971 3.880 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)c3nc4ccccc4n32)cc1 19962013 ZTAOCTDEGHFOOU-QFIPXVFZSA-N 497.511 3.840 0 40 JHAB COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009726 VLVBJPLZFQLGEJ-IBGZPJMESA-N 474.966 3.886 0 40 JHAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCc1ccccc1-n1ccnc1 20110377 JVIKJWIYHAGUJY-UHFFFAOYSA-N 462.506 3.504 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC 20110612 ZWURITSIIHRAJH-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB Cc1c(CCC(=O)N2CCN(CCO)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 20622258 UDXIRSAIIDKPKT-UHFFFAOYSA-N 478.520 3.723 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 21418407 ZFGKLRFHERQAKP-UHFFFAOYSA-N 452.505 3.720 0 40 JHAB CCOC(=O)c1sc2[nH]c([C@H](C)N(C)CCc3ccc(OC)c(OC)c3)nc(=O)c2c1C 22023867 PKZJPAUUYBECSK-AWEZNQCLSA-N 459.568 3.722 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 22403441 GAMWTBQYIPYZSA-UHFFFAOYSA-N 497.642 3.760 0 40 JHAB O=C(Nc1nc2ccccc2s1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 22699271 GHXNYYDFUOEHJT-SFHVURJKSA-N 455.536 3.964 0 40 JHAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)nc2scc(-c3cccs3)c12 22804989 MCIDGGCKBOSSLF-UHFFFAOYSA-N 464.616 3.966 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22917415 ZZWHYYSBDWLEBH-UHFFFAOYSA-N 474.580 3.630 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H](c3cccs3)N(C)C)cc2)cc1 23956241 DSPGEWJLYYWCOQ-JOCHJYFZSA-N 487.647 3.680 0 40 JHAB CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1nc2ccsc2c(=O)[nH]1 24529184 DDVQRYJLTPBMAI-HNNXBMFYSA-N 469.617 3.917 0 40 JHAB CCN(CC)CCn1c(NS(=O)(=O)c2ccc(Br)cc2)nc2ccccc21 28305554 NBDSIYCRFUZKAQ-UHFFFAOYSA-N 451.390 3.941 0 40 JHAB CCOc1ccc(C(=O)N2CCN(c3nc(C(C)C)nc4c(C)nn(C)c34)CC2)cc1OCC 28557719 SWBNOXYCILBGRT-UHFFFAOYSA-N 466.586 3.555 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)cc2)c1 30029192 OEXWNZCSXNFTSV-VWLOTQADSA-N 459.546 3.842 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 30948366 LOCVIHVBBVSCFS-UHFFFAOYSA-N 487.984 3.820 0 40 JHAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)Nc1cccc(Cl)c1 32640183 JFDLBFSWZVVUCH-IAGOWNOFSA-N 470.403 3.707 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)n2)cc1 32823976 ZDJXTDDYLXUHPF-UHFFFAOYSA-N 490.995 3.999 0 40 JHAB O=C(CCSc1nnc(CN2CCCC2=O)n1-c1ccccn1)Nc1cccc(Cl)c1 32882206 QZSURYFJDNSGAS-UHFFFAOYSA-N 456.959 3.559 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)S(=O)(=O)c1cccnc1 33162340 WHVFNRSIHMONIV-UHFFFAOYSA-N 461.490 3.533 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O 35374605 ZXNXNQVWJIXYGE-UNKHORCTSA-N 486.355 3.742 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@H](C)[C@H]4[C@]34C=C[C@H]2O4)cc1 35485223 RWISOSJGNMQOPH-ZIQKMGIZSA-N 460.530 3.842 0 40 JHAB biogenic Cc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1C 36437336 MBIZLTUKVMNRDQ-UHFFFAOYSA-N 468.044 3.624 0 40 JHAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(F)c(Cl)c3)c2c1=O 48987987 SITOVNRCMCUKEC-UHFFFAOYSA-N 454.889 3.943 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1 57058688 CFXAIRTYBMCRCP-HNNXBMFYSA-N 456.493 3.772 0 40 JHAB CC[C@@]1(c2ccc(NC(=O)c3nn(-c4ccc(F)c(F)c4)c4c3CCC4)cc2)CCC(=O)NC1=O 62625818 CDEQRMIUVFFFJV-SANMLTNESA-N 478.499 3.976 0 40 JHAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 71335738 BZCIPSKHUVZSQX-VQHVLOKHSA-N 454.379 3.727 0 40 JHAB C[C@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 102186510 SIWQYYPWNVUKEK-DWRORGKVSA-N 483.030 3.612 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)CC1 137955918 ZZVGMFGVFQGKFK-UHFFFAOYSA-N 493.025 3.954 0 40 JHAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 223038562 SYOUYSQSURYCMO-KRWDZBQOSA-N 476.595 3.768 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223143648 GMRKTBSLDSCJOY-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223175133 MGRNPJAMRHCVFL-RPBOFIJWSA-N 477.634 3.576 0 40 JHAB CCOc1cc(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)ccc1OC 223464636 HTXACESXRRUAAG-UHFFFAOYSA-N 452.598 3.889 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223766188 CCAGHDPPXLGXFK-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2C)cc1C(=O)N1CCCCCC1 224036905 SRBGCEYPJSCGGN-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB O=C(COc1cccc2ccccc12)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224391040 JTABTPCQWNQTOM-UHFFFAOYSA-N 468.575 3.588 0 40 JHAB COc1cccc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 224531798 BSXDAPGDPQKTBJ-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCCC1 224685698 ZSMBGSJCFIOUMB-NRFANRHFSA-N 485.650 3.627 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225006905 GSAXAYHRIABBDJ-VQTJNVASSA-N 491.629 3.704 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 225103792 DFRVJCJDAPSDIL-GOSISDBHSA-N 461.609 3.883 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225108077 SEZIAJVDMNLMJG-IFMALSPDSA-N 487.666 3.710 0 40 JHAB COc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1 225160100 FMHGJJHJAPHSBQ-JWGURIENSA-N 452.532 3.731 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225520736 YOGOFTMEXFKFCC-SFHVURJKSA-N 454.976 3.699 0 40 JHAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225719344 IZHFVXXBWUZQER-LLVKDONJSA-N 482.971 3.501 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCCCC2)cc(N2CCCC2)n1 226014353 HDKSHQOLKRVXSN-UHFFFAOYSA-N 468.627 3.715 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)cc1 226404724 DGSYRDIHAYXHAQ-NTTOXBOUSA-N 482.536 3.511 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccc(Cl)cc3)c2)CC1 408557248 FZBIBUYJAAUBIQ-UHFFFAOYSA-N 494.997 3.955 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(C)c1 409026750 WXXHDZYVBSCPNV-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1cccc(F)c1 409179588 SKIMTXZVOLOGSG-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)cc1OC 409193508 DYQAYSADEWHVLM-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1 409312612 FTBMJWCNOVGPSE-UHFFFAOYSA-N 484.599 3.957 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1 409339935 MZPUIPSTQCEBGY-MHWRWJLKSA-N 494.310 3.975 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(COC)c3)CCO2)C1=O 643556492 KNQCTNSQCPFUAP-NDEPHWFRSA-N 480.605 3.698 0 40 JHAB O=C(COc1ccc(F)cc1)N1CCC[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643560510 ULRGODXKIVJWBX-SANMLTNESA-N 454.542 3.735 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)cc2c1 910878 YGCNNMGUUPFIAT-QMHKHESXSA-N 462.529 3.532 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374224 LNYPGLVTJGAZPN-QHCPKHFHSA-N 492.555 3.679 0 40 JHAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 2601819 PDLIPYSSKWGVCC-AWEZNQCLSA-N 482.580 3.762 0 40 JHAB Cc1cccc(CN2CCc3c(OCC(=O)N4CCN(c5ccccc5)CC4)cccc3C2=O)c1 2716537 GWARUNSBDLIEDW-UHFFFAOYSA-N 469.585 3.921 0 40 JHAB Cc1cccc(CN2CCc3c(OCC(=O)Nc4ccc5c(c4)OCCO5)cccc3C2=O)c1 2716552 YIEQMOLVBGOQSP-UHFFFAOYSA-N 458.514 3.982 0 40 JHAB CC1(C)O[C@@H](COC(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@@H](COC(=O)c3ccccc3)[C@@H]2O1 4995319 PWKKEYVAXQCXKT-CMOCDZPBSA-N 470.518 3.741 0 40 JHAB Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1C 6280311 KWTAXWRIXWDTOZ-UHFFFAOYSA-N 455.605 3.802 0 40 JHAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)Nc1nccs1 6577577 CMPOOIANIUCCAM-UHFFFAOYSA-N 480.600 3.879 0 40 JHAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)c1 8595454 GSSQWCIIYCOJBV-MUUNZHRXSA-N 485.609 3.942 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCc5ccccc5C4)nnc23)cc1 8725840 LFLSCKQBOUXAQY-UHFFFAOYSA-N 497.580 3.719 0 40 JHAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccccc1C(=O)NC1CCCC1 8778059 XPOHLIUGUINTGB-HNNXBMFYSA-N 461.613 3.532 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(CC)cc2)cn3C)CC1 9119198 QFPNSNVZXQQSOF-UHFFFAOYSA-N 471.598 3.605 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC(C)C 9431953 HXCDSQAVRCTVFY-AREMUKBSSA-N 464.493 3.813 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)CC1 9445038 SJUQESDPGXEYTK-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 9540800 FZVIMAOWSMUOOY-UHFFFAOYSA-N 461.885 3.711 0 40 JHAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9765592 XOASMTCOXSJTPG-UHFFFAOYSA-N 457.882 3.833 0 40 JHAB CCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12 9838605 IICLIOSZKKQXAM-UHFFFAOYSA-N 451.552 3.922 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3OCC(F)(F)F)CC2)cc1 10115688 XQZRVRORTITTNN-UHFFFAOYSA-N 456.486 3.976 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 10303050 UKSFTMWCLWRHCE-UHFFFAOYSA-N 460.449 3.893 0 40 JHAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccccc2n1C(F)F 10639871 WGADDSBCOAYIMB-AWEZNQCLSA-N 482.578 3.814 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)ccc21 11172692 ICIONJQACBDJIV-MPBGBICISA-N 472.950 3.867 0 40 JHAB COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C23CC4CC(CC(C4)C2)C3)c1 11342660 HXTNNNHXWLTWDP-UHFFFAOYSA-N 494.613 3.837 0 40 JHAB Cc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1 11622847 KKQDJRJFJCVTTJ-UHFFFAOYSA-N 452.374 3.593 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1csc2nc(-c3cccs3)cn12 12520825 DOMKEGOXYRNFEQ-UHFFFAOYSA-N 476.605 3.564 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)Nc1ccccc1N1CCCC1 12558336 WMEIENYERVOHDL-UHFFFAOYSA-N 474.652 3.977 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12600908 VDAYQZVEOHAFKY-MRXNPFEDSA-N 467.503 3.692 0 40 JHAB C[C@H](Sc1nccn1-c1cccc(Cl)c1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12627640 ZPLZLIIQURGVEE-AWEZNQCLSA-N 465.000 3.895 0 40 JHAB COc1cccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)c2nccn2C)c1 12629703 JRSWIBKBMVQWLB-IECBHUPTSA-N 496.633 3.615 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2csc(COc3ccc(F)cc3)n2)C1=O 12742256 JKRMNRBZHWWAKV-QFIPXVFZSA-N 455.467 3.557 0 40 JHAB CCCCn1c(N)c(N(CC(C)C)C(=O)CCc2ncc(-c3ccc(C)cc3)o2)c(=O)[nH]c1=O 12849898 LDTJJZMWUWXBCA-UHFFFAOYSA-N 467.570 3.504 0 40 JHAB O=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12852374 VDKVYXFQFZFRCU-UHFFFAOYSA-N 453.898 3.780 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12854389 MKOOXTKXZQFVJL-CQSZACIVSA-N 491.860 3.924 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)c1 12867921 UEJRWWJWNVDOHI-UHFFFAOYSA-N 489.544 3.702 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506851 KXUHSJAYYWROCV-AREMUKBSSA-N 489.572 3.847 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1 13607067 GDTUJAFOZDHGFR-UHFFFAOYSA-N 486.594 3.587 0 40 JHAB COC(=O)c1c(N2C(=O)C/C(=C3/C(=O)N(C(C)C)c4ccccc43)C2=O)sc2c1CCCC2 13655554 HKWPXINLFIUMGJ-SILNSSARSA-N 464.543 3.886 0 40 JHAB CC[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716799 NHOWOKCVFVOZJL-QXJBOHEXSA-N 469.651 3.706 0 40 JHAB CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OCC 13776090 OBJNGGUSSTZYHN-KQWNVCNZSA-N 477.586 3.536 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C[C@@H]3OC(=O)c4ccccc43)cc2)cc1 14698368 LGRHHKHIXQRYRT-QFIPXVFZSA-N 467.499 3.728 0 40 JHAB O=C(Cc1ccsc1)N1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 14991087 XGTYWBLHVSJSAZ-UHFFFAOYSA-N 451.592 3.958 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OCC(N)=O 15082321 LKDAWBGGJMYHIW-CQSZACIVSA-N 470.478 3.599 0 40 JHAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(C(=O)N2CCOCC2)cc1 15669606 OJGQRLVXFZOEBG-UHFFFAOYSA-N 454.914 3.824 0 40 JHAB Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 15967689 OPXHLGNYZGUKKP-APSVEGKFSA-N 476.536 3.644 0 40 JHAB biogenic COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)cc1OC 18210524 IPYQFPDADKZKRX-APWZRJJASA-N 461.444 3.886 0 40 JHAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccccc23)cc1 20574193 AOKIMHBUEGAWOV-HHHXNRCGSA-N 487.581 3.599 0 40 JHAB O=C(c1nc(SCc2ccccc2F)ncc1Cl)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 20888730 VRPYEDFYZLIFRP-OAHLLOKOSA-N 495.985 3.984 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898418 ULDIPTPKPVEJMW-UHFFFAOYSA-N 491.613 3.797 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCCc2ccccc2)cc1 22233447 UZGFHLZDLURMJK-UHFFFAOYSA-N 456.539 3.530 0 40 JHAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 24118248 NUJMOQHVCQRGRC-UHFFFAOYSA-N 485.631 3.937 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)sc2c1CCCC2 24610171 YDTKPTJGUFBEQO-UHFFFAOYSA-N 494.610 3.733 0 40 JHAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 27663947 WKVAKIGFUWXURL-RUZDIDTESA-N 471.469 3.971 0 40 JHAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)C1CCN(c2ccc3nncn3n2)CC1 30769697 PHYHMWQHIYXAJZ-BSWOLJSYSA-N 464.573 3.754 0 40 JHAB COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3cncnc3)C=C2C)cc1 30880661 MMZUZUKKQWPADC-HFMPRLQTSA-N 450.583 3.776 0 40 JHAB biogenic,in-vitro CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12 31157882 MAYJEFRPIKEYBL-IFZPSYHVSA-N 454.519 3.925 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)cc1OC 33249372 CLNVIQOVBRZGRH-UHFFFAOYSA-N 460.939 3.974 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cc(Oc4ccc(CC)cc4)ncn3)CC2)C1 33311931 HWQKBWDREPUKMR-NRFANRHFSA-N 466.582 3.849 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1 33705122 MVRNGZCYZFBTKX-UHFFFAOYSA-N 459.568 3.582 0 40 JHAB CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 34791464 XFXLMLRRZMNHRE-UHFFFAOYSA-N 487.588 3.962 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1 38486866 VJNYBDSBUKTWBP-UHFFFAOYSA-N 478.509 3.931 0 40 JHAB COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(OC)cc45)ccc32)c1-c1ccccc1 40391252 XMYNMKZYNAMIHA-UHFFFAOYSA-N 480.528 3.985 0 40 JHAB COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1 40485203 SQAGQOUJJPMYQR-UHFFFAOYSA-N 468.469 3.692 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccc(C)cc1 44802769 CQTCNFPNGMDMRQ-UHFFFAOYSA-N 485.631 3.811 0 40 JHAB COC(=O)c1ccc(COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 49543294 VDQCOMCCBIWALI-UHFFFAOYSA-N 465.502 3.581 0 40 JHAB biogenic Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)cc12 57607547 XXFHSSWSMJWNJF-JOCHJYFZSA-N 476.556 3.652 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCCCCC3)c3nnnn3c2c1 57675113 ZNQTUCOJLSKCHU-JOCHJYFZSA-N 461.574 3.743 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCCc5ccc(Cl)cc5)nc34)n2)c1 67218849 JMKMMBIBICFZSV-UHFFFAOYSA-N 488.935 3.534 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100397742 FCIJWTDTDAOLCX-BUTMVABJSA-N 458.514 3.868 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222759615 NWERFCYKPTZQPU-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223065220 CXVPEVQPWRLLEH-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1 223284556 FHWBGMXXUXSJAT-RUZDIDTESA-N 480.992 3.640 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(OC)c(OC)c2OC)cc1 223567231 RCQMARGVCJMTFZ-ZHZULCJRSA-N 482.558 3.870 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223577306 UOBHQYSGDVIXQM-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB COc1ccc(OCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 224081296 GTLZBTPVKWVKSZ-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224733546 GCZHVRDNKOVGMJ-OAQYLSRUSA-N 487.666 3.828 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224765147 LPURQNSXHWGUHJ-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1 224910146 DEUNWGHFXSVWKC-UHFFFAOYSA-N 462.612 3.778 0 40 JHAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224997776 QIEOJUGBVJAASB-NRFANRHFSA-N 489.616 3.972 0 40 JHAB CC(C)Oc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225131064 QKOKFQCPPKWSAN-UHFFFAOYSA-N 466.972 3.710 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225140749 CGILIBCVVVNIQE-HNNXBMFYSA-N 477.608 3.836 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3ccc(Cl)cc3)C2)cc1 225517826 PENIGHQGLVAMRI-QGZVFWFLSA-N 453.029 3.958 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225548479 KLOKKVRWGUHTSM-IBGZPJMESA-N 472.998 3.551 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 225998149 YCQMDBJJDUPAAY-UHFFFAOYSA-N 458.580 3.754 0 40 JHAB C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(c1ccccc1F)[C@H]3C(=O)NC1CCCC1)[C@H]2C(=O)Nc1ccccc1 245230078 LGTGGFFQCLNXSI-CVTBUWDKSA-N 489.547 3.568 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c1 257221998 DRMOYJCEOATKHS-LJQANCHMSA-N 451.523 3.529 0 40 JHAB CN1C(=O)CCC[C@]12CN(C(=O)C1(c3ccccc3)CCOCC1)C[C@H]2c1ccc(F)cc1 257275775 NQVBZQGOBAKMPH-WNCULLNHSA-N 450.554 3.881 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1 260710448 HJTHYSYQGPVFDS-RBBKRZOGSA-N 495.697 3.505 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260895140 GZWWGOAOYOYBPB-SFHVURJKSA-N 486.977 3.800 0 40 JHAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 408535221 VIHCAOLOOMHYAP-UHFFFAOYSA-N 450.516 3.658 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)cc2)c2ccc(F)cc2)cc1 408546549 UHJNIDPGMIQMTN-UHFFFAOYSA-N 486.565 3.787 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)CC1 408556286 HKXKDNCILCBRFS-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB COC[C@H](C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408622524 PCDWWPUMLUFURL-AWEZNQCLSA-N 475.394 3.657 0 40 JHAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O)n[nH]2)c1 408632242 ICLQHNAPJGCTMZ-LSCVHKIXSA-N 473.507 3.733 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1 408643490 AESKZERTXUIRQZ-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5)C4)cc3)C(=O)[C@@H]2C1 408652008 CZGJXGNMNIIXCT-YFXJRYMSSA-N 458.514 3.799 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4c(C)cccc4C)cc3)C(=O)[C@H]21 408653693 AJHDXISJGKPXHM-CVNLYIMZSA-N 458.514 3.801 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)cc1C 408658518 JPERBHSUJGJTBV-LEOXJPRUSA-N 458.514 3.718 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)cc1 408664173 NUJAFTZXWQMZTM-XNZILULISA-N 496.563 3.765 0 40 JHAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)[C@@H]2C1 408689117 YIAQREJPUXOXOR-TZIWHRDSSA-N 470.529 3.582 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 409124884 LEYSGAAQTKBTGT-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C)c1ccccc1 409365423 ZHRSGTBDPVMBGF-CJTWTEFWSA-N 469.998 3.768 0 40 JHAB Cc1nccn1CCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643564982 ALINHYZDQYHBGW-UHFFFAOYSA-N 452.599 3.502 0 40 JHAB CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 785729 HPLKNQRUIBBROD-UHFFFAOYSA-N 476.595 3.700 0 40 JHAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(Cl)cn1 3365914 WXIWGPOPFWDHAY-KPKJPENVSA-N 497.960 3.682 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2C)cc1 3490829 OOKKWZCWMXWRBC-UHFFFAOYSA-N 468.531 3.853 0 40 JHAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1Cl 3524111 NLVYMSYTYOMIQG-UHFFFAOYSA-N 478.014 3.912 0 40 JHAB O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3524113 UJLADCVEKPCYOZ-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)cc1 4410797 LJQBCFIGATYATE-XMMPIXPASA-N 496.564 3.988 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NC[C@H]3CCCO3)cc2c1 6197693 XAZHKTHNPHHUCM-JOCHJYFZSA-N 458.672 3.678 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 8425813 DFCPMBIYKAGZRL-ZMIGGIFCSA-N 484.577 3.960 0 40 JHAB COc1ccc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc1OC 9113135 RMXQWALPWKPNMJ-UHFFFAOYSA-N 466.353 3.693 0 40 JHAB O=c1[nH]c2ccccc2n1CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9125885 BNJRZDDEVMHHJM-UHFFFAOYSA-N 499.618 3.737 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1cccnc1)CC2 9303543 AUABPFRLTCEZOU-AREMUKBSSA-N 492.551 3.602 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2NC1=O 9549951 GUSOUSZVVVTNKU-INIZCTEOSA-N 479.558 3.599 0 40 JHAB Cc1ccc(-n2c(SCc3nc(N)nc(N)n3)nc3sc4c(c3c2=O)CCCC4)c(C)c1 9588757 CLJLULRKOFQKBN-UHFFFAOYSA-N 465.608 3.585 0 40 JHAB COc1ccc(OC)c(-n2c(SCC(=O)c3ccc(O)cc3O)nc3ccccc3c2=O)c1 9642633 VCIMMYCMEOQZAW-UHFFFAOYSA-N 464.499 3.789 0 40 JHAB O=C(COc1ccc(Br)cc1Br)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9669759 LTRVFDLIKZJIIP-CQSZACIVSA-N 495.233 3.549 0 40 JHAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)n2)cc1 9671443 DLUADQINBGUMDJ-UHFFFAOYSA-N 490.582 3.947 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1Cl 9835817 YQNJSJQRCNIVPY-JKSUJKDBSA-N 452.685 3.579 0 40 JHAB CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC3CC3)c1)CC2 9990377 HWXGEGUDLKAWDO-UHFFFAOYSA-N 478.998 3.777 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccccc2)c(OC)c1 10110658 HLFNIFDSUYCCRV-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB COC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)ccc1Cl 10323948 IKYQYVHQJSKMIA-GFCCVEGCSA-N 459.351 3.882 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2ccc(Br)s2)o1 11027466 NBENSMMQAVBTED-UHFFFAOYSA-N 460.306 3.502 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)n2c1 11181520 BODUJRDBTVPOTI-CQSZACIVSA-N 457.581 3.605 0 40 JHAB COc1cc(NC(=O)[C@@H](NC(=O)c2ccc(Br)cc2)C(C)C)ccc1N1CCCC1=O 11753166 FTQBOVAQVPFYTG-NRFANRHFSA-N 488.382 3.978 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)n1-c1nccs1 13149102 UYKPHINXXUNOBQ-UHFFFAOYSA-N 499.570 3.662 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 13508148 NMFAIDBWMMWGMI-VWLOTQADSA-N 490.560 3.636 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CSC1=N[C@H](c2c[nH]c3ccccc23)NC(N)=N1 13579099 LZNUTVXLHFYGGR-GOSISDBHSA-N 471.384 3.883 0 40 JHAB CC[C@@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccc(C)cc1)S(C)(=O)=O 13713635 FSLQHEADDFEJBT-KRWDZBQOSA-N 464.609 3.905 0 40 JHAB CCn1cc([C@@H]2[C@@H](C(=O)Nc3ccccc3C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2C)cn1 13960873 QJDUAGKOJBWBGG-MEWSVHOLSA-N 488.588 3.837 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)C2)cc1 14022585 QILRFJYJXOPHOD-QGZVFWFLSA-N 499.614 3.562 0 40 JHAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1CCc2sccc2[C@@H]1c1cccs1 14244256 KYDUSBNYMHZKCJ-IVZQSRNASA-N 475.661 3.624 0 40 JHAB C[C@H]1CN(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)C[C@H](C)O1 14249544 BSBUTLBLBBRAIE-ROUUACIJSA-N 456.637 3.901 0 40 JHAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 14291810 WIYZQUDZFDTZOP-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 16565651 YEJXAPTZZDWWKY-ZDUSSCGKSA-N 470.879 3.674 0 40 JHAB O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 17906851 SZKKLGGBCDCPEO-UHFFFAOYSA-N 464.012 3.908 0 40 JHAB CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19076873 JOMHZDNUHBCLBM-GIMINZRKSA-N 463.625 3.850 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nnc(N2CCCCC2)n1-c1ccc(C)cc1 19420968 NWFGJFXEBSWYKG-UHFFFAOYSA-N 481.622 3.862 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1 19499660 XNUJYPFIDNRFBH-QHCPKHFHSA-N 450.587 3.747 0 40 JHAB O=C1C[C@H](C(=O)Nc2cccc(Cl)c2Cl)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 19821496 NJHHZKHYDDNWCR-AWEZNQCLSA-N 484.343 3.704 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 20012267 VJDACAQEZUIHQR-SFHVURJKSA-N 456.539 3.903 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 20568073 YGYFRKIBSBKDEZ-IBGZPJMESA-N 465.575 3.891 0 40 JHAB Cc1ccc(CN(c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)S(C)(=O)=O)cc1 22231804 PDGGEUCXLXNCQB-UHFFFAOYSA-N 493.629 3.689 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1 22271223 QKHPPEASITYNGX-XMMPIXPASA-N 452.576 3.600 0 40 JHAB Cc1ccc([C@@H](NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)cc1 22513372 DVALGVHXDNOMJT-DFBJGRDBSA-N 480.586 3.827 0 40 JHAB CCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)O[C@@H](C)C2 24710126 QMHRRZBMGRUJQU-SFHVURJKSA-N 473.591 3.861 0 40 JHAB Cc1ccc(C)c(-n2cnnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1 24777825 FOFGDONDAIOGQP-UHFFFAOYSA-N 480.015 3.519 0 40 JHAB CCC[C@@H](CNC(=O)COC(=O)[C@H]1CCCN1c1ncccn1)c1ccc(Cl)cc1Cl 24829944 FGIWZKQRDXWWJI-HNAYVOBHSA-N 465.381 3.996 0 40 JHAB Cc1cc(I)cnc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 32125119 GQYJEYPVNSRUGC-UHFFFAOYSA-N 455.321 3.909 0 40 JHAB Cc1nc2c(C(=O)NCCc3ccccc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32615956 WBFYXHGVXIDGKV-GOSISDBHSA-N 480.615 3.800 0 40 JHAB COC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)Nc1cc(Cl)c(OC)cc1OC 32752979 HIEPJOSWBXDRCC-UHFFFAOYSA-N 451.932 3.850 0 40 JHAB CSc1cccc(N2C[C@H](C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2=O)c1 32808580 QKYBCHLYQHMCCL-LJQANCHMSA-N 499.658 3.525 0 40 JHAB O=C(NCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc(-c2ccc(Cl)cc2)on1 32809973 SUPFBQWYJJIIIP-UHFFFAOYSA-N 479.890 3.961 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(SC(F)F)cc1)c(=O)n2CC(C)C 32957975 KIFJVCSXXYMWCE-UHFFFAOYSA-N 479.553 3.769 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 33860778 YHTVJPPTGPGGAK-LFIBNONCSA-N 498.615 3.622 0 40 JHAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1Cl 38753624 ZTCXGIACIPOQAR-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB O=C(Nc1ccccc1C(=O)OCC(=O)N1CCN(Cc2cccs2)CC1)c1cccs1 40050589 RVEGCUHQYMWZTB-UHFFFAOYSA-N 469.588 3.563 0 40 JHAB Cc1ccccc1C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077505 WFRWIUGSLGHELL-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1=O 44841184 UHBNFNAROQROAW-UHFFFAOYSA-N 459.502 3.631 0 40 JHAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)NCc1ccc(Cl)cc1 57491570 ZBQIYDOYEVBPOZ-UHFFFAOYSA-N 460.342 3.837 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 59475237 AJBWHCJZCLZBTN-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 62613584 XNJPPLGTYMEFLY-CSVUYUCVSA-N 494.657 3.862 0 40 JHAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc(OC)c1 67237424 TYBZRWZVPYTBFA-UHFFFAOYSA-N 468.510 3.909 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1OC 67237541 NUQVWRLDJVFBSU-UHFFFAOYSA-N 482.537 3.587 0 40 JHAB CC1CCN(C(=O)c2ccc(NC(=O)NC[C@@H](C)N3CCN(c4ccccc4)CC3)cc2)CC1 71998034 LNFGCIUNZNEYBW-JOCHJYFZSA-N 463.626 3.891 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 108189829 SZJYMBFDSOTVHY-UHFFFAOYSA-N 467.595 3.627 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl 138953432 VCDZVDRFTJMHIL-UHFFFAOYSA-N 460.335 3.738 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222478390 HNDHGFRFLFVOAP-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 223671169 AZWIAJWWCKJOKN-UHFFFAOYSA-N 452.960 3.697 0 40 JHAB C[C@@H](CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 223858693 LGFNFEGUTAFFKA-SFHVURJKSA-N 484.549 3.712 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 224000441 HNIGMEKDZKTNKB-IBGZPJMESA-N 456.583 3.979 0 40 JHAB O=C(CCSc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224278748 FUZSYRFKLOJJSO-UHFFFAOYSA-N 469.028 3.802 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224529935 LIKUGPXBNXKPCY-JOCHJYFZSA-N 494.057 3.686 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)c1 224760269 ZVWSGOLFPRAYSS-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB CCc1cccc(CC)c1N(CCCC(=O)NCCOc1ccc(F)cc1)S(C)(=O)=O 224828526 SJQZZRRSRHNGJL-UHFFFAOYSA-N 450.576 3.692 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225516467 ZCPFGLXHIPOKEC-XUZZJYLKSA-N 487.666 3.646 0 40 JHAB COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OC 253400529 LHYYBQQVTQDEEW-AWEZNQCLSA-N 468.506 3.628 0 40 JHAB biogenic,in-vitro CCCN(CC1CC1)C(=O)[C@H]1CCc2nnc(C3CCN(C(=O)c4ccsc4)CC3)n2C1 306132795 LSFBNAWYEIQEES-IBGZPJMESA-N 455.628 3.570 0 40 JHAB CCCOC(=O)CNC1([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)COC1 306145529 HTPPMQPPCGUUCI-FQEVSTJZSA-N 464.603 3.612 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408652907 PCZFMRJJZKUGIK-QDGJQWLKSA-N 466.921 3.620 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408658472 JMMJWJGGSFVTFI-STZQEDGTSA-N 460.530 3.942 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccccc1F 409093504 AECTXEVYPVFXLB-UNOMPAQXSA-N 465.462 3.990 0 40 JHAB CCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21 409231796 MFQJOJXKQOKZKU-CIAFOILYSA-N 493.541 3.888 0 40 JHAB Cc1ccc2oc(C(=O)N3CCO[C@]4(CCCCc5ccccc5OCCNC4=O)C3)cc2c1 643556489 KMZFMDOJLYQSGT-HHHXNRCGSA-N 462.546 3.874 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(C)c3)CCO2)C1=O 643557896 ZKTXHDKJOZYTGO-HHHXNRCGSA-N 450.579 3.860 0 40 JHAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCC[C@@H]3CCCN(C)C3)c2C1 643571008 QZVFFBBKQXXTNW-QHCPKHFHSA-N 486.701 3.675 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cncc(C)c2)C(=O)Nc2ccccc2OCC1 2037980770 HXWTVSMZDOHTGR-AREMUKBSSA-N 450.583 3.775 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 1236186 JHCLQYGENLSJBP-UHFFFAOYSA-N 467.572 3.573 0 40 JHAB CCCCOc1ccc(NC(=O)[C@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 2093308 YLJPLASMLMRLTJ-KOSHJBKYSA-N 468.506 3.681 0 40 JHAB biogenic COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1Cl 2118128 IIIXZBYLPTUVOB-KRWDZBQOSA-N 464.301 3.771 0 40 JHAB biogenic CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3cccc(Br)c3)N2C1=O 2463545 ZRDCVDCYKGMKMM-HOCLYGCPSA-N 453.358 3.677 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 2646975 PANSHVAJAINGKI-SANMLTNESA-N 489.553 3.924 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCC[C@H](C(=O)OCC)C2)sc2c1CC[C@@H](C)C2 3351016 SBDAJXJFPZMLAY-OAGGEKHMSA-N 450.601 3.652 0 40 JHAB COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3CCCCO3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 4758772 SWHRJVKQGVUYGL-AXCOVFSZSA-N 498.528 3.960 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCC[C@H](C)C3)cc2c1 6196889 JGWYDEYGIZZFEH-UUOWRZLLSA-N 458.566 3.783 0 40 JHAB O=C(Nc1nc(-c2ccccc2)c(C(=O)O)s1)c1cccc(S(=O)(=O)N2CCCCC2)c1 8850826 WXWYSFPMYALQEZ-UHFFFAOYSA-N 471.560 3.935 0 40 JHAB COc1cccc(CN(C)C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1 9186299 IXRSJURKNPPBFY-UHFFFAOYSA-N 477.948 3.532 0 40 JHAB CC(=O)Oc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 9198147 CFDJFTBDPLIIDG-QGZVFWFLSA-N 450.520 3.853 0 40 JHAB CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1cccc(OC)c1)S2 9239152 FNDHGFCPKNBPEV-RBUKOAKNSA-N 459.959 3.909 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N2CCc3ccccc32)n1C 9263371 MEGGECQKSUWRBH-CQSZACIVSA-N 455.971 3.641 0 40 JHAB CCOC(=O)[C@](NC(=O)Nc1sc(C)c(CC)c1C(=O)OC)(OCC(F)(F)F)C(F)(F)F 9309929 UURDDNZPFZVJPG-INIZCTEOSA-N 494.410 3.928 0 40 JHAB COc1ccccc1-n1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O 9373393 VLMJJVBEDWNMEG-UHFFFAOYSA-N 457.511 3.783 0 40 JHAB Cc1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C 9386128 WASSAANZXQFDFY-PKNBQFBNSA-N 460.317 3.986 0 40 JHAB Cn1cccc1C(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 9416992 SPUBTOVJCKLBFE-UHFFFAOYSA-N 485.953 3.539 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1 9592604 SBUFLCMABYGRKC-UHFFFAOYSA-N 487.607 3.546 0 40 JHAB COc1ccc(CCNC(=O)COC(=O)c2ccccc2CSC2=NCCS2)cc1OC 9618675 CNKAJUMNTGOFGS-UHFFFAOYSA-N 474.604 3.556 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cccc(Br)c1 9663994 IBTWBUGFDKSRLW-UHFFFAOYSA-N 495.395 3.809 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCC(c2ccccc2)=N1 9664507 OIHVIJLIQFTHFS-HXUWFJFHSA-N 465.554 3.992 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)C2=O)c1 9691076 KEBSPKXDVKHRPS-HHHXNRCGSA-N 489.528 3.540 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@@H]3C2=O)cc1 9835988 CRFLPKDXODINNQ-ZEQRLZLVSA-N 485.500 3.810 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1c(C)cc(C)cc12 9872189 HRWGDGWBCUVFAU-VWLOTQADSA-N 480.590 3.583 0 40 JHAB COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)C(C)C)n2)cc1OC 9948671 VZHALCOAVMORLU-UHFFFAOYSA-N 469.542 3.833 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C)c3)[C@H](C)C2)ccc1Cl 9968771 XKEGDBWYSTVGLV-OAHLLOKOSA-N 477.435 3.694 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300374 LNZXXDXWPNUESP-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB Cc1cc(NC(=O)CSc2nccn2-c2ccccc2C(C)C)n([C@H]2CCS(=O)(=O)C2)n1 10380425 SREAJZUMQDBUDZ-KRWDZBQOSA-N 473.624 3.591 0 40 JHAB CCc1ccccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccccc1 10540355 NPIXFXZDKUQJPQ-UHFFFAOYSA-N 457.640 3.683 0 40 JHAB O=C(NCc1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 10593102 APWPHNDSJWTVDB-UHFFFAOYSA-N 494.347 3.811 0 40 JHAB CN(CCCC(=O)OCc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cccs1 11033074 FUZVQUJGJGXWMB-UHFFFAOYSA-N 455.945 3.596 0 40 JHAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCc1ccccc1 11121093 HANHMYIQZDIMQJ-UHFFFAOYSA-N 457.349 3.941 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(C)c1 11361419 RISZONIRLIITBL-UHFFFAOYSA-N 455.536 3.764 0 40 JHAB CC(C)[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2[nH]1 12628045 OCBHCVNSHSJOSW-QHCPKHFHSA-N 454.596 3.794 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4cc(OC)ccc4c3)CC2)cc1 12781475 SELXZWBXUBKYHM-UHFFFAOYSA-N 482.602 3.916 0 40 JHAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 12988546 HQCOVXLDCMYNNH-CLOONOSVSA-N 483.952 3.632 0 40 JHAB Cc1ccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 13164035 GSFKYUJTZPOVRS-LJQANCHMSA-N 476.620 3.539 0 40 JHAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13304715 LGFPJEZXHKNMDN-GMAHTHKFSA-N 472.566 3.820 0 40 JHAB Cc1cccc(CCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 13669408 MXSXFBFAOXPTFW-UHFFFAOYSA-N 453.402 3.581 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 13689436 ZYDJWCHSNJXKHT-GBRARVNLSA-N 490.563 3.685 0 40 JHAB O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc2nccnc2c1 13693302 GEZDWRPWPVCDAX-LJQANCHMSA-N 453.296 3.935 0 40 JHAB O=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1C[C@@H]1COc2ccccc2O1 15004864 AYKQYAKXHGIMPB-OAQYLSRUSA-N 487.531 3.584 0 40 JHAB CN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc(Br)cc1 16188316 SEBDAOZBJBBQIM-UHFFFAOYSA-N 480.153 3.610 0 40 JHAB O=S(=O)(NNC1=Nc2ccccc2[C@@H](c2ccccc2)N1)c1ccc(Br)cc1 16478521 WQCPUHFIJRLYHD-LJQANCHMSA-N 457.353 3.612 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccccc1SCC(N)=O)CC2 17285795 BLGVKFDXNAOGJC-VWLOTQADSA-N 497.642 3.929 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008310 YLLOXVHNLCNTKZ-SBUREZEXSA-N 456.539 3.601 0 40 JHAB CCSc1nnc(NC(=O)CCSCCC(=O)Nc2nnc(SCC)s2)s1 20191022 FCKRREKIMDCPBT-UHFFFAOYSA-N 464.689 3.704 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 20958517 NENZDYIJOHFHKM-UHFFFAOYSA-N 484.574 3.876 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)N1CCN(c2ccccc2F)CC1 21882529 GGWUBTRKQVMYSG-UHFFFAOYSA-N 454.571 3.674 0 40 JHAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 22525980 KAKBURISNXNJPE-UHFFFAOYSA-N 476.470 3.527 0 40 JHAB CCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)n1Cc1ccccc1 24746162 FCBWUDWZZXGCPI-CQSZACIVSA-N 460.506 3.830 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc3nc(C)oc3c2)C(C)C)c1 24992406 AMAPMTJQQALXAZ-JOCHJYFZSA-N 486.594 3.560 0 40 JHAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 28924091 PQFBQUAHINBLLA-DEOSSOPVSA-N 462.937 3.929 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc(OC)c1 32371317 OXWDBYFMPNSJGV-FPYGCLRLSA-N 468.941 3.765 0 40 JHAB O=C1N[C@@H](c2ccc(F)c(Br)c2)C(=O)N1C[C@H](O)COc1cc(Cl)ccc1Cl 32932982 FVHBVESOGWXVPE-ZBEGNZNMSA-N 492.128 3.928 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)CC1 33010768 SBOQDIJQEWIYII-UHFFFAOYSA-N 492.645 3.777 0 40 JHAB COc1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)c1 33170185 JBUOSSSVILWYJK-UHFFFAOYSA-N 465.579 3.551 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 33746143 CIMQATULCPHEDC-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB COc1ccc(OC[C@H](O)CN(Cc2ccccc2)C[C@H](O)Cn2ccc3ccccc32)cc1 35048280 BYWXMQUZGWGPCS-LOSJGSFVSA-N 460.574 3.953 0 40 JHAB COc1ccc(NC(=O)c2nnc(CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)s2)cc1 40060550 LWBDQIOQNDJETB-UHFFFAOYSA-N 492.527 3.925 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)NCCc2cccs2)CC1 40122947 IIYJYDRLIBWULF-INIZCTEOSA-N 493.555 3.854 0 40 JHAB O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)c2ccccc2I)CC1 40148934 FHIRBEVWRVMBBF-UHFFFAOYSA-N 469.710 3.831 0 40 JHAB CC(C)[C@@H](C)NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 58158508 FHCBJFAYFGGFCT-QGZVFWFLSA-N 475.586 3.639 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64986016 NYUQLBGWWUHOEU-XMMPIXPASA-N 466.559 3.585 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 67189959 VNLYIMPHGXKIKV-UHFFFAOYSA-N 468.970 3.970 0 40 JHAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 67204747 FYMKAYCIMRLEFJ-FQEVSTJZSA-N 493.004 3.500 0 40 JHAB 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 72320605 WNQOJADRYQERDA-GLEWNIQMSA-N 457.567 3.728 0 40 JHAB biogenic,in-vitro COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCn1ccc3ccc(Br)cc31)C=C2 96223422 WNTDRUTYBMAJOR-UHFFFAOYSA-N 498.377 3.593 0 40 JHAB CN1C(=O)c2cc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)ccc2Sc2ncccc21 96231470 JDOOIBRCFNYHRV-UHFFFAOYSA-N 471.535 3.764 0 40 JHAB COC(=O)c1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc1 96347425 LJVNGBWYISDPLQ-UHFFFAOYSA-N 452.470 3.736 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 98063935 WUAUEDCPASXHOJ-PZJWPPBQSA-N 498.576 3.774 0 40 JHAB CCc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 101491125 UREFIOCVUUDIQX-KDURUIRLSA-N 492.041 3.742 0 40 JHAB NC(=O)C12C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C(Cl)([C@@]14Cl)[C@]2(Cl)[C@]53Cl 104078551 KDUMEQLISJEPQA-CGPVRTRUSA-N 471.209 3.543 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 107930508 RXUXTJQLVUMARB-UHFFFAOYSA-N 453.520 3.772 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222447292 BHHPLUDPFZHAMT-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cccc2ccccc12 222895944 TXUIIYZZECKQCU-UHFFFAOYSA-N 452.576 3.882 0 40 JHAB CC[C@@H](NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223038332 XATBULJNWDOLGR-OAQYLSRUSA-N 460.596 3.616 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223121360 LWMLNGFOHUGOHY-QFIPXVFZSA-N 494.057 3.783 0 40 JHAB COc1ccc([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 223261504 OSSXPZDWCKPVTE-SFHVURJKSA-N 460.596 3.688 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(C)cc2)cc1OC 223718306 MAWSIDMINVHFJA-UHFFFAOYSA-N 460.596 3.904 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C)c1 225547826 OYKCPBLOCLWMFT-QGZVFWFLSA-N 464.971 3.865 0 40 JHAB COc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc(OC)c(Br)c3)CC1)O2 225821568 RDQAVRWIBFBVRX-UHFFFAOYSA-N 496.379 3.655 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccccc2)cc1 226008918 JEMPIBNILDDTBS-UHFFFAOYSA-N 456.539 3.684 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 231645157 IGDYNVPJCWRFIT-FIXDAVPBSA-N 456.564 3.699 0 40 JHAB CN1CCN(c2cc(C(=O)N3CCC[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)ccn2)CC1 257204309 ATXXOIDIKBJEKU-QHCPKHFHSA-N 473.596 3.978 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@H](Cc2cccc3ncccc23)C1 257207940 BJYYYPHXFWJBKS-OAQYLSRUSA-N 473.573 3.567 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260983244 BHJOYKOJSJOCOH-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408549532 ZNYNMKISCMCJJM-UHFFFAOYSA-N 472.394 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 408555304 AFDPQKOCDDJGIA-NSHDSACASA-N 450.866 3.981 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 408584596 RUGMUHLCSRFYEJ-IBGZPJMESA-N 474.579 3.692 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5)C4)c3)C(=O)[C@H]2C1 408644876 TXOHUFVBVYXLTL-TZYHBYERSA-N 458.514 3.799 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5)C4)cc3)C(=O)[C@@H]2C1 408652006 CZGJXGNMNIIXCT-OFAXGOBFSA-N 458.514 3.799 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(OCC)cc2)cc1 408663923 IBWUDAHYZQQBFH-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)c(C)c2)cc1 408674800 HXGCLNVAXXRUMA-UHFFFAOYSA-N 484.574 3.898 0 40 JHAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1Cl 409052642 HLRRQKLLDXJWAW-MFOYZWKCSA-N 476.938 3.513 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 409102664 ZHOVQBOQYMQHNE-YBFXNURJSA-N 472.494 3.831 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 409173340 PCNLWZSXILMYQM-UHFFFAOYSA-N 467.595 3.513 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1 409333641 UWTTWXUJCVVTDQ-FMIVXFBMSA-N 455.971 3.837 0 40 JHAB Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)c1cnc[nH]1)C2 643567157 SWQCAXWCVNNHFV-UHFFFAOYSA-N 489.620 3.887 0 40 JHAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 879819 JGQIVLGBGSWODU-NRFANRHFSA-N 455.555 3.732 0 40 JHAB CC[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(F)c1 887997 YMRPXJGILRLDDA-HXUWFJFHSA-N 496.543 3.808 0 40 JHAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1ccc(Cl)cc1 902367 KHSVEISOMDVTSP-UHFFFAOYSA-N 478.983 3.905 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 914505 XYBWMXCNKGOHIA-UHFFFAOYSA-N 480.542 3.916 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Br)c(OCC)c(OC)c2)C1=O 981017 WZJXQMOIONFSFA-ADVUTCEVSA-N 458.330 3.844 0 40 JHAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C[C@@H](O)c3ccccc3)CC(=O)N21 2160444 UQOQJTHQERXYQB-VYKTZEHYSA-N 481.552 3.595 0 40 JHAB biogenic CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)C(=O)c3ccc(C)cc3)cc2)n1 3236080 QZYNLKRPOKMMLK-UHFFFAOYSA-N 467.547 3.851 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 3240037 LZNXGFXAZWGGPC-UHFFFAOYSA-N 473.558 3.604 0 40 JHAB C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ncc(Cl)cc1Cl 3358533 CABZPAJHFGTNFJ-NSHDSACASA-N 453.278 3.693 0 40 JHAB Cn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3ccc(F)cc3)c2c1=O 3451040 ARBGIHAVRHRLAA-UHFFFAOYSA-N 480.546 3.879 0 40 JHAB CO[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4706136 BMICZGNBUCUNFZ-IQXSCUCBSA-N 476.481 3.666 0 40 JHAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c12 8582549 KFNFJSJPMCHDKT-UHFFFAOYSA-N 472.549 3.869 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21 8739077 MVZUIMZDNCSXOB-LWSSLDFYSA-N 495.926 3.815 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCC[C@@H]4CCCC[C@@H]43)C2=O)cc1 8745962 FASNTHUMBWTHSO-CYFREDJKSA-N 491.588 3.680 0 40 JHAB CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3 8877145 CNIQBOIAFPJSOT-KRWDZBQOSA-N 457.523 3.694 0 40 JHAB biogenic COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc(OC)c1OC 8917590 BNGDDGHVWDHMCU-SFHVURJKSA-N 453.491 3.640 0 40 JHAB OCc1cc(CCN(O)CCCCCCCCN(O)CCc2ccc(O)c(CO)c2)ccc1O 9033680 SACPGLLBSOFILV-UHFFFAOYSA-N 476.614 3.591 0 40 JHAB biogenic CN(c1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1)S(C)(=O)=O 9255314 VGRWHOYGDADGMA-UHFFFAOYSA-N 467.956 3.673 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1OC 9283210 GMFOUHHMTLBXRQ-UHFFFAOYSA-N 488.518 3.649 0 40 JHAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1 9339341 ZDVTVBPPQVWRMD-SANMLTNESA-N 491.519 3.843 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1 9414897 PYNGMMPPVMPRBA-UHFFFAOYSA-N 453.911 3.962 0 40 JHAB CCc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 9512899 UGBSCRAZIJSMGM-FQEVSTJZSA-N 450.564 3.924 0 40 JHAB COc1ccc(-c2coc3cc(OCC(=O)NC[C@@H](O)c4ccccc4)ccc3c2=O)cc1OC 9530609 NBSNXMWRNXLWLF-JOCHJYFZSA-N 475.497 3.706 0 40 JHAB biogenic Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 9647120 TVJJNSZALATGNR-HXUWFJFHSA-N 496.643 3.852 0 40 JHAB COc1cc(-c2nnc(COC(=O)C3=NN(c4cc(C)ccc4C)C(=O)CC3)o2)cc(OC)c1OC 9883114 FCUKCDKVKLEUTN-UHFFFAOYSA-N 494.504 3.605 0 40 JHAB COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N2CCCCC2)cc1 9955592 HHGXWYLHPZZPAW-AREMUKBSSA-N 499.677 3.748 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)nc2ccccc21 9968962 FYNFBLSEDIEVTQ-UHFFFAOYSA-N 460.987 3.721 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187013 PVNXWRNQWCEETD-CYBMUJFWSA-N 450.563 3.541 0 40 JHAB CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCOCC3)ccc2c1=O 10433595 UTIMVHWMZQXJMA-UHFFFAOYSA-N 459.612 3.766 0 40 JHAB CCOC(=O)c1cc(NC(=O)CSCc2cn3cc(C)ccc3n2)cc(C(=O)OCC)c1 12547426 GREQKIHJVATEGR-UHFFFAOYSA-N 455.536 3.868 0 40 JHAB O=C(c1ccc(C2SCCCS2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12618000 RQYKIYLNQAPHFG-UHFFFAOYSA-N 472.661 3.583 0 40 JHAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1cccs1 12710991 JKTPYTHXKDMJMO-IBGZPJMESA-N 483.619 3.641 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COc1ccc(C(=O)OC)cc1OC 12786157 DOVNVLLZAMDXQV-UHFFFAOYSA-N 459.476 3.998 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 12792019 XJPBWFYDODTCFR-UHFFFAOYSA-N 451.806 3.733 0 40 JHAB COc1cccc(CNC(=O)[C@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12876405 LSXRGXDYQMGUOD-FIPFOOKPSA-N 488.588 3.943 0 40 JHAB biogenic COc1ccc(OC)c(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c1 12914032 JMNPVWWZLNFWBN-UHFFFAOYSA-N 458.561 3.765 0 40 JHAB O=C(NCC1(N2CCCCC2)CCCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 13018373 OBAJKDXEBUGZJI-UHFFFAOYSA-N 493.578 3.665 0 40 JHAB CN1/C(=C(/C#N)C(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)Sc2ccccc21 13095849 GAKNWZDKGUCXBH-NCELDCMTSA-N 479.602 3.799 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)CCC4)c12 13102390 AUDPSSXVGRHOBZ-IBGZPJMESA-N 450.564 3.718 0 40 JHAB CNC(=O)[C@@H]1CN(C(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)c2ccccc2O1 13120972 IODUKAHNEXKLRI-NRFANRHFSA-N 460.559 3.917 0 40 JHAB CCCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2OC)CC1 13505570 BRICQEIZYHEWKR-QHCPKHFHSA-N 494.640 3.995 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506788 CDFUUBCLYDDUEC-DEOSSOPVSA-N 463.509 3.982 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O 13988304 AKQXZROCBIFBME-SANMLTNESA-N 457.486 3.677 0 40 JHAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)[C@@H]1COc2ccccc2O1 15587584 JPCICBUXQUPJAD-GCJKJVERSA-N 466.877 3.994 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc2s1 15771385 ASMYLNLHHWPDRP-UHFFFAOYSA-N 454.895 3.722 0 40 JHAB COc1cccc(OCC(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c1 15781073 SRBWSDOSKBMUFD-NRFANRHFSA-N 463.552 3.914 0 40 JHAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c(F)c1 16680286 ZWDAQSJSWOMMTP-HXUWFJFHSA-N 452.269 3.741 0 40 JHAB O=C(NCc1ccccc1)C1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1 16695669 WAHBSBYGWFLADA-UHFFFAOYSA-N 459.575 3.715 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCC2=CCCCC2)c2cccs2)cc1 17043081 MRLBHXRWYCQOIC-NRFANRHFSA-N 460.621 3.694 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 17296956 AQILKWOMKAZIKM-SANMLTNESA-N 491.588 3.679 0 40 JHAB COc1ccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)N(C)C)cc1 17913389 COPWKICMUKSVSE-QFIPXVFZSA-N 488.426 3.729 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)CC1 18835611 PKOUMAUGZBQILQ-PWRODBHTSA-N 476.687 3.624 0 40 JHAB CCCCn1nnnc1CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@H](C)C3 19297482 CPXVZOQAJBYXIY-LSDHHAIUSA-N 474.656 3.841 0 40 JHAB CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O 19941002 XOKXAIUNVLWUME-UHFFFAOYSA-N 480.634 3.630 0 40 JHAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 20006002 MUFFSBWFEQWCCL-QFIPXVFZSA-N 488.993 3.563 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20043456 SBQYZRFUHUSPED-SFHVURJKSA-N 484.574 3.967 0 40 JHAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OCC 20461036 IPZAKEHMDDHTER-UHFFFAOYSA-N 484.578 3.955 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)CC2)c1C 20489954 JVNXTGBACFJLEZ-VWLOTQADSA-N 483.678 3.627 0 40 JHAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(I)cc1 21275660 YAFQDAVESYZDCS-JSFDKUKPSA-N 452.336 3.951 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccc(N2CCOCC2)nc1)c1ccccc1 21590455 VTANLAJEBBBGBW-DEOSSOPVSA-N 461.518 3.772 0 40 JHAB COc1ccc(CCCN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1OC 21972328 SYTBVBXBQULRGS-UHFFFAOYSA-N 488.631 3.949 0 40 JHAB O=c1[nH]c(CN2CCN(CCOc3ccccc3)CC2)nc2scc(-c3ccc(F)cc3)c12 22090099 VNFKUUZJPIWJMP-UHFFFAOYSA-N 464.566 3.987 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 22669054 PHGXFCXASKNSOZ-QGZVFWFLSA-N 484.601 3.527 0 40 JHAB O=C(c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 22739972 SVCDULBARKWMBJ-UHFFFAOYSA-N 482.628 3.603 0 40 JHAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)COc2ccc(Cl)cc2)CSC3)cc1 23139545 RSJXEWNNNRTECG-UHFFFAOYSA-N 486.981 3.626 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2occc2C(=O)OC)ccc1C 23450332 CKXXEGFBJXBXKC-UHFFFAOYSA-N 457.504 3.947 0 40 JHAB Cc1cccc(C)c1-n1nnnc1Sc1nc(CN2CCOCC2)nc2sc(C)c(C)c12 23989448 SSEPDRGORJSQFN-UHFFFAOYSA-N 467.624 3.884 0 40 JHAB CCCn1c(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)nc2ccc(C(F)(F)F)cc21 24167477 HDFRQPLHSWJIQA-UHFFFAOYSA-N 486.541 3.521 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606787 HCHZCTDRLOKJTK-MRXNPFEDSA-N 459.058 3.852 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)COc1ccc(C)cc1OC 25260235 RIIRTRGAVVKXAU-UHFFFAOYSA-N 486.546 3.839 0 40 JHAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 25526720 WIJWIVGXBNHGHG-GJZGRUSLSA-N 467.385 3.808 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)c(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 27795141 VMVGTJGNHRHLKJ-LJQANCHMSA-N 469.559 3.638 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c(C)c1 32639970 OOPMMZWIKHMVGO-PMACEKPBSA-N 478.039 3.666 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)nc4ccccc34)CC2)cc1 32721891 GEFSGAQGXWOWAT-UHFFFAOYSA-N 451.548 3.785 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 32966559 PEPCWSWFGXJRAI-INIZCTEOSA-N 481.902 3.847 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C2CCCCC2)cc1Cl 33535879 QVKFSZQYOFMIBK-UHFFFAOYSA-N 450.988 3.988 0 40 JHAB Cc1nn2c(ncc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40397697 FEZZTHXZQNJPAQ-UHFFFAOYSA-N 459.893 3.822 0 40 JHAB O=C(Nc1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077491 CRSFVNHVIISCEI-UHFFFAOYSA-N 498.971 3.960 0 40 JHAB COc1cccc(-n2ccn3c(SCC(=O)c4ccc(Br)cc4)nnc3c2=O)c1 46047527 YVAINYGREPVTEM-UHFFFAOYSA-N 471.336 3.626 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(F)c(C)c2)c(=O)c2sccc21 57494403 JXQRTXOLKLDPCO-UHFFFAOYSA-N 451.523 3.710 0 40 JHAB O=C(COc1cccc(NC(=O)c2ccco2)c1)NCC[C@@](O)(c1ccccc1)C(F)(F)F 58304521 XNLXRSBMRGXTGV-JOCHJYFZSA-N 462.424 3.867 0 40 JHAB CCCSc1ncc(Br)c(C(=O)NCc2nc(-c3ccc(F)cc3)no2)n1 61997072 PQWYAEJTJATSRS-UHFFFAOYSA-N 452.309 3.860 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 67898962 MPDKKYVTDRUMGD-VTCSNHFDSA-N 493.648 3.964 0 40 JHAB biogenic,in-vitro COC(=O)CN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1 78752207 REUIAYMLTDLPAU-UHFFFAOYSA-N 477.174 3.576 0 40 JHAB O=C(NCCS(=O)(=O)Nc1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 89845702 DLTKDHTYEQVXMW-UHFFFAOYSA-N 456.490 3.869 0 40 JHAB Cc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl 101258503 ZHZTVDTULIWDTL-VOFIHRCSSA-N 457.914 3.883 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OC 205806070 VLIGDHBFGSIIOV-LFIBNONCSA-N 483.384 3.905 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)ccc1Cl 216450597 UFUZOBURPLFRQM-UHFFFAOYSA-N 475.350 3.583 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O 222427423 NZNGUYSQQOZXAL-QHCPKHFHSA-N 487.666 3.655 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222448442 WYBRSPXKKDCMIU-DEOSSOPVSA-N 487.666 3.873 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222985419 WWLCBJGDDNMWAA-OAQYLSRUSA-N 487.666 3.910 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1 223596831 NIRFQGTUDDZNSK-UHFFFAOYSA-N 486.619 3.878 0 40 JHAB CCCOc1ccccc1CCCNC(=O)[C@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1 223723147 DOJRGKAZWYLHAF-QFIPXVFZSA-N 462.612 3.778 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 224021525 WQHCPTPSIJBVEF-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224026427 RBZAHTTZBLUECI-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224692395 PGZNWEBNVZMJNG-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3c(F)cccc3F)S(C)(=O)=O)cc2)cc1OC 224888805 SOLUDHMDDKISCX-UHFFFAOYSA-N 490.528 3.878 0 40 JHAB O=C(NCc1nc(-c2ccccc2Cl)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225556106 KNAYUQPVFPXTCS-CQSZACIVSA-N 495.388 3.761 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](Cc4ccccc4)NC(C)=O)CC[C@H]3O[C@@H]21 257251857 JSNQWYPWTZWORZ-WSXDNQGXSA-N 492.616 3.908 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260877920 HIWNSUCYEXWEFX-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260897587 JCWVGLIIDVAXEQ-IBGZPJMESA-N 486.977 3.800 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1C(=O)N1CCCC1 408543421 DHEKAMBNTSNWRR-UHFFFAOYSA-N 481.549 3.896 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408584758 UOJWKIFCLYFPIX-OAHLLOKOSA-N 472.950 3.885 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2CC)cc1 408597050 ZFVYOKDLMPWXKJ-HNNXBMFYSA-N 499.568 3.836 0 40 JHAB COc1cccc(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 408639898 HMECUCXCHPRWLT-DTJFYBITSA-N 490.556 3.888 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408664904 PTJNZTBYXMIHPL-ULOHNXOTSA-N 474.513 3.582 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408814905 SNBFYBUVKSNIPN-LJJBLSSYSA-N 480.561 3.725 0 40 JHAB COc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCc1ccc(Br)cc1 409207355 VPCRLASWMQLWGA-UHFFFAOYSA-N 463.397 3.910 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccccc1Br 409263786 BZIYYYNCNWYTAB-UHFFFAOYSA-N 480.153 3.755 0 40 JHAB COC(=O)[C@]1(C)NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 409281730 NYSUBZGAPULYHA-TVZXLZGTSA-N 474.944 3.924 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 409333070 IFNXJBVSSAQPJN-UHFFFAOYSA-N 480.652 3.934 0 40 JHAB Cc1nc(CN2CC[C@@]3(CN(C(=O)C4CC(F)(F)C4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106407 CVLXWGCFVCVVOT-GCJKJVERSA-N 477.581 3.619 0 40 JHAB Cc1ccc(CC(=O)N2CCC3(CC2)O[C@@H](C(=O)NCc2cccnc2)c2ccccc23)cc1 585109631 GSBVAKKXEGVQMB-AREMUKBSSA-N 455.558 3.838 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CN3CCCCC3)Cc3ccccc31)N2Cc1ccncc1 643577294 HFOCQOOZOSGNBI-SXOMAYOGSA-N 489.664 3.686 0 40 JHAB CC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)c2cnc(C3CC3)nc2)Cc2ccccc21 643589478 UDNFYIONGGOVMU-UHFFFAOYSA-N 484.604 3.650 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2cccc(C(F)(F)F)c2)cc1 879052 VMCPPNIDWZNNFY-UHFFFAOYSA-N 463.481 3.921 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3cccc(OC)c3)o2)cc1 922276 AUXSYDZLAWKJIQ-UHFFFAOYSA-N 461.565 3.751 0 40 JHAB COc1ccccc1NC(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 1335869 YBCCMODDFHHBDN-SFHVURJKSA-N 465.506 3.521 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccncc1 1376202 SAGQFSDAFLTIHW-AREMUKBSSA-N 496.527 3.519 0 40 JHAB CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2136945 XHKLMINRCMVECU-QFIPXVFZSA-N 462.502 3.808 0 40 JHAB biogenic COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C[C@@H](O)c3ccccc3)CC(=O)N21 2160443 UQOQJTHQERXYQB-JPYHZWLXSA-N 481.552 3.595 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 2628856 VVNOYHIFJFEPEQ-UHFFFAOYSA-N 476.558 3.669 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 2633822 ZBLYJTVSDINDKC-UHFFFAOYSA-N 459.527 3.947 0 40 JHAB O=C(O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 3259796 ARMUFFXXBAJXFD-UHFFFAOYSA-N 478.515 3.877 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(C)c2)ccc1F 3304068 RHLSOEZOSZGBJU-UHFFFAOYSA-N 472.494 3.739 0 40 JHAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 6144326 QGWDENOUHNBTEU-CQSZACIVSA-N 488.543 3.504 0 40 JHAB NC(=O)CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1Cc1ccccc1 8676871 LCIKHEUCAFPQSV-UHFFFAOYSA-N 454.556 3.834 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC[C@H]3CCCO3)n2C2CCCCC2)cc1OC 9120652 SZSVOJNTWNGZSN-GOSISDBHSA-N 460.600 3.855 0 40 JHAB CCn1c(CSc2nc3ccccc3n2CCOC)nc2cc(S(=O)(=O)N(C)C)ccc21 9126685 YRMIVJHEIBABLX-UHFFFAOYSA-N 473.624 3.595 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)Nc1ccccc1F 9167131 LSILYYVJUFQIKP-MRXNPFEDSA-N 460.461 3.848 0 40 JHAB COCCn1c(C)cc(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)c1C 9245169 KMHZBIOXUNYJCP-UHFFFAOYSA-N 462.593 3.900 0 40 JHAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(C)n1-c1nccs1 9391962 CBBFPCVCZWYTTL-UHFFFAOYSA-N 469.538 3.968 0 40 JHAB O=C(COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccco3)C2)cc1)N1CCOCC1 9489394 CNOWTMHULVIWAK-FQEVSTJZSA-N 465.531 3.570 0 40 JHAB C[C@@H](Oc1cccc(C(=O)NCc2ccccc2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 9608924 XWXCIXHLESMEFR-HXUWFJFHSA-N 459.546 3.859 0 40 JHAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C 9716004 VQYQGDGOUUAFBZ-INIZCTEOSA-N 495.553 3.729 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 9720653 SJUABGRALLPFIW-UHFFFAOYSA-N 492.500 3.825 0 40 JHAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3cccs3)n1-c1ccccc1)C2=O 10037817 NUJOCANSMAKMJV-UHFFFAOYSA-N 496.618 3.620 0 40 JHAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1OC 10127384 MYGRPAQBRSEELL-PKNBQFBNSA-N 495.605 3.510 0 40 JHAB COc1cccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)c1 11695417 YKYFREFKOJLPBZ-UHFFFAOYSA-N 475.896 3.930 0 40 JHAB O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccccc1C(=O)NCc1ccco1 12137263 MFTCYTIQQPJSFK-UHFFFAOYSA-N 479.558 3.589 0 40 JHAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)cc1 12562769 VNOFXMMKOQVAOO-UHFFFAOYSA-N 451.958 3.548 0 40 JHAB Cc1sc2nc(CN3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)nc(N)c2c1C 12613778 WKWCFSCQHFEEMP-UHFFFAOYSA-N 487.695 3.939 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 12644361 LKEIISBOIKRNHK-UHFFFAOYSA-N 467.610 3.599 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)C(=O)[C@@H]3CCCO3)cc2c1 12645269 KOUKBGLFFPZVLV-DEOSSOPVSA-N 480.561 3.694 0 40 JHAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12677752 WMHIXWOXRIFZPK-IBGZPJMESA-N 469.994 3.500 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cnn1-c1ccccc1 12764648 VIEFGXZGQOSZMT-UHFFFAOYSA-N 479.389 3.634 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)c(=O)c3s2)cc1 12766171 VKPQIOBPTDZUHD-HXUWFJFHSA-N 474.586 3.524 0 40 JHAB CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1 12860067 KYWFKTWKTBNLMC-UHFFFAOYSA-N 454.552 3.726 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 12980778 VYTBBZFTOUDMOE-NRFANRHFSA-N 458.580 3.856 0 40 JHAB CN(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2 13005682 KXNPPXRYICDSDC-UHFFFAOYSA-N 452.532 3.774 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1cc(S(=O)(=O)N4CCCCC4)ccc1C)(C3)C2 13026664 METRWHLXGIMBDA-KVEMZPMDSA-N 473.639 3.583 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)N(C(=O)C1CCC1)CC2 13086039 AMYWHLRGMIRGRN-RUZDIDTESA-N 476.529 3.591 0 40 JHAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 13117105 UTLWSNRNFZTTIU-KRWDZBQOSA-N 473.558 3.914 0 40 JHAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 13148556 XLQMUCXJFIPGEN-LJQANCHMSA-N 474.561 3.577 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2cccs2)cc1 13508583 JVYJHFZRYBBHJM-DEOSSOPVSA-N 477.590 3.592 0 40 JHAB COCc1nn2c3c(nnc2c1-c1ccccc1)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C3 13639381 JSPYVJFNMJFVIL-MRXNPFEDSA-N 474.517 3.876 0 40 JHAB O=C(Cc1csc(-c2ccccc2)n1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 13986701 NXBDMHMQTNAIFU-LJQANCHMSA-N 460.559 3.797 0 40 JHAB COc1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)ccc1OC(F)F 14251216 FJLQYGCPHYYBBK-YVLHZVERSA-N 466.437 3.902 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(OC(C)C)cc2)CC3)ccc1F 15780595 MZMIPLTXTPTUAI-UHFFFAOYSA-N 476.570 3.575 0 40 JHAB COc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1 15881788 JGISCMFOOJPVDK-UHFFFAOYSA-N 482.587 3.797 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 16009827 CXVXKPKTULILJJ-WYNJNVBPSA-N 451.526 3.833 0 40 JHAB CCN(C(=O)[C@H](C)OC(=O)c1oc2ccccc2c1COc1ccccc1)[C@H]1CCS(=O)(=O)C1 16866044 HDQZWSJXOHPWJC-ROUUACIJSA-N 485.558 3.593 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)COc4ccccc4)ccc32)cc1 16954423 LFQZNICRPDAZHN-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(F)c3)nc2O)c(C)c1 17026016 KFBNTNJCONHQOL-UHFFFAOYSA-N 461.540 3.810 0 40 JHAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccccc1I 17306251 VJRFGMZECQZCCX-AWEZNQCLSA-N 461.307 3.503 0 40 JHAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cc(C)ccc2C)cc1 17315269 SEZAGCNNJIIGQL-UHFFFAOYSA-N 463.563 3.543 0 40 JHAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)cc1OC 17728358 SKNNGGVCQGZTQL-NRFANRHFSA-N 454.523 3.865 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 17824444 WFQNRCWTFQELSA-INIZCTEOSA-N 474.487 3.570 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(c2cccc(OC)c2)CC1 19499658 LFSORLRNVHQJGD-DEOSSOPVSA-N 480.613 3.756 0 40 JHAB CCOC(=O)[C@]1(C)N[C@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 19529524 UEEXJQRKSQZHIF-AVJFOWIRSA-N 450.535 3.591 0 40 JHAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cc(-c2ccc(Br)cc2)on1 19796730 ZZNZUFZTVWROOA-QGZVFWFLSA-N 462.369 3.969 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCOCC2)cc1 19796742 DIMVKQLSNGZYSP-OAQYLSRUSA-N 486.366 3.916 0 40 JHAB Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 19825562 NNZAXRLVPQSJKK-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB CC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 20035888 UPBGYIHRKLCFJP-OAQYLSRUSA-N 460.987 3.695 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1N1CCCC1=O 20108981 AHANKKDNCCOTMK-UHFFFAOYSA-N 493.585 3.595 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)cc1C 20416220 CZMINJSHUVEDIA-UHFFFAOYSA-N 491.614 3.751 0 40 JHAB CCOc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1OCC 20451679 NPUFQQGHNJKOMR-UHFFFAOYSA-N 476.595 3.848 0 40 JHAB CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccncc4)[C@@H](C)[C@@H]3[C@H]2O)CC1 20467026 LGIDDGJQRFCDMS-YGNMXRPASA-N 455.643 3.898 0 40 JHAB biogenic,in-vitro CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)CC1 20467189 BHRBLYHHCLBLSZ-MJBMUZESSA-N 455.643 3.898 0 40 JHAB biogenic,in-vitro O=C1C[C@@H](c2ccccc2F)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 20555693 XTZRNHFLZGJGFR-SFHVURJKSA-N 460.509 3.579 0 40 JHAB O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCN(c2ncccn2)CC1 20644048 BEYIFUGNLIKLAC-UHFFFAOYSA-N 492.992 3.513 0 40 JHAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)COc3cccc(F)c3)cc(=O)n21 21797560 OSOFITCVXAQASX-UHFFFAOYSA-N 481.553 3.996 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 22274224 VCUUNWOWKZSLIF-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 22428727 VSWYGLWFTSYGQO-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)Cc2ccccc2)cc1 22535629 JJRKACYTWRUANS-GOSISDBHSA-N 456.539 3.903 0 40 JHAB CCOC(=O)C1=C(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1CC 22926145 VWIOEFKBKXHSFU-JOCHJYFZSA-N 498.574 3.580 0 40 JHAB Cn1cc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1 23937087 KALABIUDCIZILF-UHFFFAOYSA-N 496.995 3.739 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3CN3CCOCC3)cc2)cc1 23957317 QEZIODQUMXWLQG-UHFFFAOYSA-N 493.629 3.582 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)o1 23983639 JIMBPNLPPLHWMQ-SFQUDFHCSA-N 491.573 3.818 0 40 JHAB O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25097873 NKPOFFXFJNYXRD-UHFFFAOYSA-N 455.480 3.801 0 40 JHAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)Cc1csc(COc2ccc(F)cc2)n1 25189511 KDQJRTJSCHODHT-UHFFFAOYSA-N 485.537 3.666 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)c3cc(C)n(C(C)C)c3C)CC2=O)cc1OC 32731718 OFZGJSGFFVQYHR-HXUWFJFHSA-N 470.566 3.520 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)C1=O 32835412 UHKDBWQUECYMDL-KOSHJBKYSA-N 462.531 3.876 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1F 38487396 VPDMSRJTNFKAJB-UHFFFAOYSA-N 450.861 3.550 0 40 JHAB CCOc1cccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)n2)c1 38652299 IBFBSBWSEWWRCP-UHFFFAOYSA-N 484.468 3.583 0 40 JHAB COc1ccc(C)c(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c1 40400323 LWEVHLOJYCIGQL-OAHLLOKOSA-N 487.438 3.914 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)cc1 48345493 OLEYVDPKTZMUAJ-UZLBHIALSA-N 456.568 3.941 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cc(C)ccc3C)c(N)n2)c(C)c1 57510476 QUZINZXGHZDOOS-UHFFFAOYSA-N 456.593 3.856 0 40 JHAB CC(=O)Nc1ccc2c(COC(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)cc(=O)oc2c1 62422001 JSFAOVCBEBYHKM-UHFFFAOYSA-N 489.484 3.670 0 40 JHAB CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)N1c3c(cc(F)cc32)[C@H](C)CC12CCCC2 95115724 BUCUPVQQHSKKPP-QWVSSGJLSA-N 494.519 3.666 0 40 JHAB CCc1cccc(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)c1 97943798 MVOKPPYIDKSVHI-DEOSSOPVSA-N 473.577 3.911 0 40 JHAB Cc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(c6cc(Cl)ccc6C)CC5)(C4)C2)C3)n1 101095606 BJYPEIWSZSDXTF-AYJAPBJVSA-N 455.006 3.588 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 101467530 ACSUSBRSRKQLKL-HSRATRFUSA-N 488.540 3.579 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCC(=O)O 106780896 UUDRZCPMHNSLNB-MOSHPQCFSA-N 457.504 3.972 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 107177294 JBBVYRMDYSDCJB-BREDGVMVSA-N 475.854 3.790 0 40 JHAB CC1CCN([C@H](C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)CC1 195529616 DQJVNZHHJXETAN-QZTJIDSGSA-N 456.052 3.611 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223183372 UIWNQEKLFNUBHF-MRXNPFEDSA-N 479.549 3.774 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223209363 SMUNRKXSACDPSX-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1cccc(C)c1C 223930332 OIPKCWLGMJRNOJ-UHFFFAOYSA-N 460.596 3.541 0 40 JHAB COc1ccc(C(=O)NCCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224777595 IHPGEDWQBBCCKR-UHFFFAOYSA-N 452.576 3.797 0 40 JHAB CCC1(CC)C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2ccccc2O1 225259836 KGCMDFCPMAGPOV-QFIPXVFZSA-N 472.607 3.828 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(OC)cc1 225461090 NBJJRJVSTDRMMC-MRXNPFEDSA-N 463.372 3.780 0 40 JHAB Cc1ccc2c(c1)[C@@H](NC(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CC(C)(C)O2 225490665 LEFYXVKJAWGIPJ-NRFANRHFSA-N 460.571 3.953 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 230033679 CVLJCBJIGSVTKU-MTPWMDRRSA-N 480.536 3.971 0 40 JHAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccc(F)cc2F)CC1)N1CCOCC1 257203316 APMFTDDQDZMBKH-UHFFFAOYSA-N 458.505 3.515 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCCC[C@H]2CN(Cc3ccccc3)C[C@H]21 257265572 LZFVTXRIKLYQHI-AHKZPQOWSA-N 463.622 3.524 0 40 JHAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)C2(c3cc(C)cc(C)c3)CCOCC2)cc1 257335240 YJGVYRCSSWPBPJ-RUZDIDTESA-N 450.579 3.792 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cccc(Cl)c1)S(C)(=O)=O 260832472 JYPTYSCSUOMOBJ-RDTXWAMCSA-N 452.960 3.533 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408590574 JUWCCWMNYUAOQU-UHFFFAOYSA-N 452.532 3.773 0 40 JHAB Cc1cccc(C)c1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408645784 IHMYZECEQTWZBH-IBGZPJMESA-N 461.470 3.895 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1nccs1 408652431 ICOFIJIKPZIBMJ-WVKNIADZSA-N 484.364 3.675 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408662702 XLSWFKRQNIOCCU-LBPRGKRZSA-N 481.730 3.646 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1 408669795 RZOQWXZJYNASCF-YSZBQJHXSA-N 458.514 3.663 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 408701869 HOLQMAVTBJIMSI-UHFFFAOYSA-N 462.877 3.940 0 40 JHAB Cc1ccc(CN(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 409082245 INBGRFTZAXCSFM-UHFFFAOYSA-N 465.413 3.961 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1 409166847 GIMYCKHXRLNKQJ-WQRHYEAKSA-N 454.504 3.530 0 40 JHAB COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409174951 WNCJEJBCNJZVEF-VIZOYTHASA-N 495.713 3.760 0 40 JHAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C 524731730 IUYVOBHNXFUNKK-JTHBVZDNSA-N 470.610 3.837 0 40 JHAB biogenic Cc1ccc(Cl)c(OC[C@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@@H]2O)c1 585273915 GIECOMBWMWHTJZ-IZZNHLLZSA-N 486.012 3.691 0 40 JHAB CCn1nc(C2CC2)cc1C(=O)N1CCN(C(C)C)CCCN(C(=O)COC)c2ccccc2C1 643554679 NKWHMBXUSIXDFW-UHFFFAOYSA-N 481.641 3.516 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1 982732 BHAMGWPTZZODPV-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc(OC)c1OC 1364086 BTJUMGRYFBJGPD-AWEZNQCLSA-N 493.969 3.984 0 40 JHAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)s2)cc1C 2622628 XNRLZEQIYJULRT-UHFFFAOYSA-N 477.637 3.880 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)NCCc4ccc(Cl)cc4)C3=O)ccc2c1 2640602 PJRDSYDVRRZZMD-VWLOTQADSA-N 465.937 3.628 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)c2oc3ccccc3c2COc2ccccc2)cc1 3351734 NCYXXXWXSDUKHH-UHFFFAOYSA-N 450.516 3.632 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCc2ccccc2C1 3357445 BSUVAMOEZRYWGS-UHFFFAOYSA-N 479.577 3.535 0 40 JHAB CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC(C)C 4237033 KXGSOWMUQDDSGA-LDWUQXNOSA-N 479.687 3.992 0 40 JHAB biogenic,in-vitro CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6193218 RBGHFRGRPPFTJS-UHFFFAOYSA-N 494.661 3.908 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)no1 6551408 GFXKKWQHLPQEGJ-RLWLMLJZSA-N 496.608 3.818 0 40 JHAB COc1cccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)C(=O)O)c1OC 8700654 GQWYOARANXRHLN-GOTSBHOMSA-N 463.486 3.729 0 40 JHAB Cn1ccnc1C(=O)c1cc(Sc2ccc(S(=O)(=O)N3CCCC3)cn2)nc2ccccc12 8705267 JJCVHJCJAMWVTF-UHFFFAOYSA-N 479.587 3.530 0 40 JHAB COCCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 8750244 UKXFUKHDQAIMBC-KRWDZBQOSA-N 451.592 3.891 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)cc2)C1 8777791 DREYYZCBHJOIFL-WMZHIEFXSA-N 495.601 3.680 0 40 JHAB COc1ccc(CNC(=O)[C@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8789439 WNIWICNAYLGUEO-FIPFOOKPSA-N 488.588 3.943 0 40 JHAB biogenic O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1F)c1ccc(F)cc1 8810896 PSYLAHOWWYVTMQ-UHFFFAOYSA-N 475.492 3.867 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 8965538 QGDVAYRSPHKHHH-UHFFFAOYSA-N 487.557 3.540 0 40 JHAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1nc2ccccc2c(=O)[nH]1 9053990 CWFXDILAVVWVGE-HNNXBMFYSA-N 497.960 3.973 0 40 JHAB CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(Cl)cccc2s1 9151872 IMXUVPWOOZSJRS-UHFFFAOYSA-N 452.001 3.708 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1OC 9199619 HASJNNNMEVWBTO-CYBMUJFWSA-N 458.927 3.982 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2)cc1Br 9236542 ZAFDDTLQMOFHQN-DLBZAZTESA-N 460.357 3.755 0 40 JHAB O=C(N[C@@]1(C(F)(F)F)NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)c1ccccc1 9488164 YVVMHRZHIILQMA-HXUWFJFHSA-N 464.831 3.604 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)NC(=O)NCc1ccco1 9507999 AYPLEBMUVICYJH-UHFFFAOYSA-N 466.563 3.998 0 40 JHAB C[C@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 9640534 CRKICZOLWZGARQ-LAUBAEHRSA-N 464.591 3.990 0 40 JHAB C[C@H]1Cc2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)ccc2N1S(C)(=O)=O 9727483 VFHQCANMUQUDNX-INIZCTEOSA-N 465.579 3.634 0 40 JHAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9729968 PWSXSFQYDJMSIW-UPVQGACJSA-N 480.524 3.798 0 40 JHAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 9746778 NEXILUHRMJCQLN-JYFHCDHNSA-N 459.571 3.910 0 40 JHAB Cc1cccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nnc2N2CCOCC2)c1 9780330 ILSQDJXMAPADMS-UHFFFAOYSA-N 452.515 3.894 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ncc(-c2ccc3c(c2)OCO3)n1C 9805823 IHRSWTNORBGJJS-LEWJYISDSA-N 472.545 3.995 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(F)cc1 9856856 CANVUFKDTWHYEL-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 10295768 FTXKRRZYFYQLGR-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)CSCc3cccc(Cl)c3)CC2)cc1 11192336 FGEXFCUOHDPXET-UHFFFAOYSA-N 469.028 3.551 0 40 JHAB CSc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1 12040288 KKJYUOXBSLMUSF-UHFFFAOYSA-N 456.545 3.868 0 40 JHAB O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 12389615 GFWUMWFRJHTBKC-UHFFFAOYSA-N 451.523 3.758 0 40 JHAB C[C@@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCC1)N(c1ccccc1F)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 12642294 LGTGGFFQCLNXSI-TWPWNMBMSA-N 489.547 3.568 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1OC(F)(F)F 12759039 VQCLTAHCNRDSRX-UHFFFAOYSA-N 471.501 3.759 0 40 JHAB C[C@@H](Sc1nc(CC2CCCC2)n[nH]1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 12768900 GEHMGJBOXKATRH-GFCCVEGCSA-N 472.036 3.560 0 40 JHAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccccc3OC)n2CCc2ccccc2)CC1 12784590 PEIBDGYRFXVCKP-FQEVSTJZSA-N 479.650 3.841 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 12893136 TXYNDFZXXCHVRW-UHFFFAOYSA-N 497.802 3.659 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1 13163262 NGHUCAQDJFSMQG-UHFFFAOYSA-N 458.898 3.721 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498692 ONTPTMGJVSPIFK-JOCHJYFZSA-N 482.610 3.631 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508962 QUVFXQBEMNPJQU-MHZLTWQESA-N 485.588 3.894 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cccc(Cl)c2)cc1 13676644 AMYYRCVCXLFVCU-UHFFFAOYSA-N 480.030 3.536 0 40 JHAB CCN1CCN(C(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)CC1 13680084 HMYOVYBIQRKROY-UHFFFAOYSA-N 470.422 3.737 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4OCC(=O)O)[C@H]3C2=O)c(C)c1 13806035 IVMLNIBWUHXTQG-DSITVLBTSA-N 472.497 3.818 0 40 JHAB COc1cccc(-n2cnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 14066542 CPZQJVVJAMGTLC-LJQANCHMSA-N 452.536 3.503 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nc4ccccc4n3C(F)F)cc2)C[C@@H](C)O1 14121264 MQRUSTXYAUXBAK-HUUCEWRRSA-N 479.505 3.586 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)c1 14276717 MAPDJZFPLXNAAJ-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1 14279343 MKGPCDIOFCCZQV-UHFFFAOYSA-N 483.737 3.865 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 14310017 BJNYICRTYRAAQU-GOSISDBHSA-N 456.539 3.903 0 40 JHAB Cc1cc(N2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)nc(C(C)C)n1 16103357 KXBWFYUHGDPTPT-UHFFFAOYSA-N 450.587 3.501 0 40 JHAB COc1cc(C)c(CN2CCN(C(=O)CN(C)Cc3ccc(C(F)(F)F)cc3)CC2)cc1OC 16378566 GJWQFJWEHNQLEX-UHFFFAOYSA-N 479.543 3.807 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cccs1 16449251 QYFLWZPFGARIBN-UHFFFAOYSA-N 468.579 3.976 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F 18236659 RFNOFGVMHHYRBY-OAQYLSRUSA-N 490.988 3.907 0 40 JHAB Cc1cc(NC(=O)c2ccccc2F)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1 21113788 QVPANAIGPDIRGV-UHFFFAOYSA-N 457.469 3.611 0 40 JHAB O=C(CCn1cnc2ccc(Br)cc2c1=O)NCc1coc(-c2cccs2)n1 21123497 XFZPLIHTCFWETR-UHFFFAOYSA-N 459.325 3.582 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(F)c(Br)c5)no4)cnc32)cc1 21363975 VVYUGLDEZWOSTB-UHFFFAOYSA-N 481.285 3.891 0 40 JHAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 22514827 YPSUCCYFSODSDV-IBGZPJMESA-N 452.960 3.929 0 40 JHAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1 23042955 TXDNUOHKEUAXHI-UHFFFAOYSA-N 486.572 3.938 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23160270 XXBKGKKOYNSDSR-LJQANCHMSA-N 476.961 3.811 0 40 JHAB O=C(O)c1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc(Cl)cc4)=NN(c4ccccc4)[C@@H]3C2=O)cc1 24718069 NFJRTSMFTWSKQO-CTNGQTDRSA-N 473.872 3.655 0 40 JHAB biogenic COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 26100041 FBIQSGGMQMLGDS-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB COc1ccc(-c2csc3nc(C)nc(N4CCC(C(=O)N5CCOCC5)CC4)c23)cc1OC 30763490 CHLUCQVBQRGLIN-UHFFFAOYSA-N 482.606 3.759 0 40 JHAB Cc1nc2c(C(=O)NCCc3ccccc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32615958 WBFYXHGVXIDGKV-SFHVURJKSA-N 480.615 3.800 0 40 JHAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCCN4C[C@@H](C)O[C@H](C)C4)cc3)ccc12 32899221 JTOAGNPNMJDDGO-WOJBJXKFSA-N 464.562 3.910 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1)c1ccccc1Cl 32937830 UJELLOURHIUTSN-KSFYIVLOSA-N 478.014 3.967 0 40 JHAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(CSc3ncn[nH]3)cc2)c1C 32970881 GHJKNNPOPDIDSF-OAQYLSRUSA-N 479.606 3.974 0 40 JHAB Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)C(O)=NC1=S 33657931 BIAONADUJXKQLP-CXUHLZMHSA-N 497.374 3.869 0 40 JHAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 34858811 OJJGHIIDJMAKDH-JOCHJYFZSA-N 455.605 3.743 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccncc3)cc2c1 35315398 SXQIXIRKTXFLKY-RUZDIDTESA-N 471.513 3.737 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F)C(=O)OC 36580007 HEHPGQKXRRVNBK-IWEFOYFVSA-N 454.449 3.553 0 40 JHAB COc1ccc(CCNC(=O)c2nnn(-c3ccccc3Cl)c2-c2ccncc2)cc1OC 38487879 WBOIKRFIJRWGMU-UHFFFAOYSA-N 463.925 3.972 0 40 JHAB CN(c1ccc(OC(=O)c2ccc3c(c2)CCC(=O)N3)cc1)S(=O)(=O)c1ccccc1F 40012232 XGGYXCILHJMYHQ-UHFFFAOYSA-N 454.479 3.755 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)C1 40388713 PKFFMHNCXJBUBF-WZRBSPASSA-N 464.353 3.624 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1 41085842 LONXVPQKOFLVRQ-UHFFFAOYSA-N 483.956 3.569 0 40 JHAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)c12 57063826 OWQKIPQVQMFNOU-UHFFFAOYSA-N 482.556 3.572 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4Cl)cc3)CC2)cc1 57317196 JRWVLGCYKBDVBS-UHFFFAOYSA-N 450.926 3.958 0 40 JHAB CC(=O)Nc1ccc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cc1 57774438 HNDFKJNTUOKCBK-PXDATVDWSA-N 452.574 3.955 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3ccc(F)cc3)c(=O)c21 64817365 MQCYVNUJUGDASZ-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccccc5C)c(=O)n4ccn3n2)cc1 67290697 YMWURVRQSCLLNO-UHFFFAOYSA-N 470.533 3.937 0 40 JHAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1)c1ccc(Br)cc1 101222372 PYOJHEVOCQJDAK-SMFUMEQPSA-N 488.378 3.765 0 40 JHAB CC[C@@]1(c2ccccc2)C(=O)N(C(=O)c2ccccc2)C(=O)N(C(=O)c2ccc(F)cc2)C1=O 101252375 RGWXGLQZZQYRAH-AREMUKBSSA-N 458.445 3.945 0 40 JHAB COc1ccc(CNC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1OC 102395760 IBZWXUKTZFIXAZ-KILAXVPQSA-N 466.372 3.597 0 40 JHAB C[C@H](NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222729293 ZEUBMAVVUBTYHM-HNNXBMFYSA-N 486.512 3.900 0 40 JHAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1NC(=O)C(C)C 222741936 UTILKZHOAHASQA-CQSZACIVSA-N 450.582 3.814 0 40 JHAB CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1 222901952 NGZWRGIHKCDJMC-JTQLQIEISA-N 481.452 3.747 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223043953 OAHFVVLUMNVCRV-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c1I 223213604 VCWZTFYHHMFWOI-ZWKOTPCHSA-N 483.423 3.555 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 223312961 FYTWOQSSIKDQBR-UHFFFAOYSA-N 487.390 3.925 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(Cl)cc1 223504254 FNIQZVREEJTEEP-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc(C)c(Cl)c1)S(C)(=O)=O 224143740 ZPPBNOJGVNJLMT-AWEZNQCLSA-N 475.394 3.660 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224622074 IBZJPUQPTQNLAQ-UHFFFAOYSA-N 490.069 3.794 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225195325 DDNFESVRVUIEPJ-HXUWFJFHSA-N 491.629 3.560 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)ccc1OC 225285712 LWCNLIPZWRSLIF-FCHUYYIVSA-N 452.536 3.754 0 40 JHAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 225773326 XNSCTWFVHRWLAG-OAHLLOKOSA-N 453.402 3.963 0 40 JHAB COc1ccc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1S(=O)(=O)N1CCCC1 226045196 NPVZIPQZZVJNBG-UHFFFAOYSA-N 484.578 3.829 0 40 JHAB Cc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1 257292719 QMRCNBAKBFHDMX-UHFFFAOYSA-N 452.580 3.706 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2ccccn2)C1 257298850 RNMMZCMESJRYDP-NRFANRHFSA-N 473.577 3.853 0 40 JHAB CC1(C)NC(=O)N(CCC(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)C1=O 257307511 SYYTXKFTTDOAFP-KRWDZBQOSA-N 477.487 3.870 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCCC[C@H]2CN(Cc3ccccc3)C[C@H]21 257332317 XWSPVIBQKUJIMF-UKILVPOCSA-N 461.606 3.815 0 40 JHAB Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260774676 XZWAXLKQVBOHLA-JOCHJYFZSA-N 487.666 3.526 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(Cl)cc3)Oc3ccccc32)cc1 260846287 KKHNXMWHMNWDIR-HSZRJFAPSA-N 470.978 3.964 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 260932924 NKNWBGIIWOMGPD-QGZVFWFLSA-N 478.611 3.788 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261041575 YQJSCIIJPHHUHI-GMAHTHKFSA-N 487.666 3.792 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408547306 IGCDINCBOJCFIH-ZDUSSCGKSA-N 472.394 3.926 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1Cl 408558047 ICPBWTTZTWUDCA-UHFFFAOYSA-N 490.921 3.896 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)N1CCCC1 408592454 KNMKGLOPQYRXNL-UHFFFAOYSA-N 470.332 3.636 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2)cc1 408635545 DJSCMIXYRWNQCO-UHFFFAOYSA-N 468.531 3.644 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408659261 KJRQLIDQKUOMHZ-YSZBQJHXSA-N 488.540 3.808 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)cc1 408675623 JVFDWJGNVMWFAT-UHFFFAOYSA-N 460.552 3.735 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 409069629 WMELCCGFYGBMIG-KEXZDQNZSA-N 479.146 3.818 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2C)c1 409358073 KCYGYOJVPDFPTR-UHFFFAOYSA-N 470.551 3.700 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1376360 KMBQNNCWFYXFLZ-RUZDIDTESA-N 469.501 3.704 0 40 JHAB CCOC(=O)C1=C(c2[nH]c(C)c(C(=O)OCC)c2C)NC(=S)N[C@@H]1c1c(F)cccc1F 2625811 JVNWTENHXRQYIW-GOSISDBHSA-N 463.506 3.580 0 40 JHAB Cc1c(-c2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)oc2ccc(Br)cc12 3271985 OHKFOWUJUSIDPK-UHFFFAOYSA-N 470.366 3.613 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1 6134563 NSWYBQLEAZUFSV-JOCHJYFZSA-N 489.555 3.754 0 40 JHAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)cc1)N1CCCC1 8440404 UBMNSNIPKZEMOG-QPLCGJKRSA-N 498.674 3.566 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1 8774549 VROGVPXXMGXJMY-UHFFFAOYSA-N 498.523 3.913 0 40 JHAB O=C(OCc1cn2cc(Cl)ccc2n1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 8825685 HXQQSRAOSVEYAY-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 8900832 IQZRBDBHELUYSD-UHFFFAOYSA-N 497.322 3.963 0 40 JHAB Cc1nn(CC(=O)N[C@H](c2ccccc2)c2cccs2)c(C)c1S(=O)(=O)N1CCCCC1 8918687 VARKCELVNQYORE-JOCHJYFZSA-N 472.636 3.642 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)CCn1c(C)csc1=O 9253908 IJSQSPAGMHNOLI-UHFFFAOYSA-N 480.589 3.757 0 40 JHAB COCCn1c(-c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cs/c1=N\c1ccccc1 9280962 DLCSJRWAMAHLLD-BZBVQSAZSA-N 487.647 3.893 0 40 JHAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCn3nnc4ccccc4c3=O)[C@@H]2c2cccs2)cc1 9283644 CCOVHUVHRLQVHZ-WMZHIEFXSA-N 474.542 3.847 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)cc1 9384057 NJRXIMZFWQWMOV-UHFFFAOYSA-N 461.522 3.962 0 40 JHAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c(C)c1 9519857 ZSHZFOFDSVYUQK-UHFFFAOYSA-N 481.618 3.929 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCC3=CCCCC3)cc2)cc1 9614113 HHUYFOGWECMIJA-UHFFFAOYSA-N 485.606 3.856 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9632604 WZKHRGJOUKULPJ-UHFFFAOYSA-N 478.570 3.846 0 40 JHAB O=C(CSc1nnnn1-c1ccccc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9632957 XZLSRHBDEAHRQL-UHFFFAOYSA-N 465.560 3.821 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(F)c1)c1ccccc1 9646231 HNRIWANLXJDLBL-UHFFFAOYSA-N 462.524 3.816 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N[C@@H]1CCCc2ccccc21 9684937 ODNNHNGDZSHJLR-XMMPIXPASA-N 497.599 3.717 0 40 JHAB CCn1c(SCC(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccco1 9703783 CQHHIYAZUNWHRB-UHFFFAOYSA-N 497.577 3.504 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)CC1 9788785 MMFAWWRWXVBOCI-UHFFFAOYSA-N 475.574 3.977 0 40 JHAB Cc1ccc(CNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 9831362 YAVDWVIIWHVJDZ-UHFFFAOYSA-N 465.557 3.844 0 40 JHAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 9884282 DUMATPGCAZCOCN-UHFFFAOYSA-N 455.609 3.871 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)sc(C(=O)NC)c1C 9963859 JOCALQJACLTJTL-UHFFFAOYSA-N 492.981 3.850 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)c1C 10300130 SHRSFOXAFMHUPG-UHFFFAOYSA-N 463.688 3.559 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2cc(Cl)ccc2OC)cc1OC 10541420 DSVKKFAAKJKBSV-INIZCTEOSA-N 497.013 3.820 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)CC1 10541949 LYKCMDQXNCLOPY-UHFFFAOYSA-N 498.523 3.621 0 40 JHAB CCOc1cc2c(cc1/C=C/C(=O)OCC(=O)N1CCC(C(=O)Nc3ccccc3)CC1)O[C@@H](C)C2 10608319 DQAPNRXDJCIWGS-YXBWYFRISA-N 492.572 3.842 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Br)s3)CC2)cc1C 10821495 SUWUPQAHMVRELG-UHFFFAOYSA-N 485.469 3.887 0 40 JHAB C[C@H]1CN(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CC[C@@H](C)C4)CCO1 11066959 XLUGQVSXOWFXAK-CABCVRRESA-N 473.620 3.564 0 40 JHAB O=C(Cc1csc(COc2ccc(F)cc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F 11659720 OAJMZDJBPVISHK-UHFFFAOYSA-N 453.417 3.576 0 40 JHAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718162 JRWNJZFWEATMDW-GFCCVEGCSA-N 462.424 3.825 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2csc(-c3cccs3)n2)CC1 12676446 GZNDDFDKESULBS-UHFFFAOYSA-N 477.633 3.539 0 40 JHAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 12788943 KWYVCWZHMWGZND-UHFFFAOYSA-N 454.470 3.963 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13030792 DEFIKDTWHLRRPB-RUZDIDTESA-N 474.540 3.902 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n1 13042070 IKXFSVUEYUFJBO-UHFFFAOYSA-N 474.608 3.993 0 40 JHAB Cc1ccccc1-n1cnn(CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c1=S 13071580 MDTHLGADBAHFEL-UHFFFAOYSA-N 485.679 3.973 0 40 JHAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccc(-c3nnc4n3CCCCC4)c1)C2=O 13115679 UATLKOUJMMIVPW-MRDQGFSESA-N 478.597 3.747 0 40 JHAB COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13503930 GWRNJHFCTMEDTI-XMMPIXPASA-N 466.561 3.856 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509395 SXMVBAFPWNMKFY-DEOSSOPVSA-N 495.942 3.761 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 13646006 JCHZAQJGKZMWIY-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13677074 DSCBLIVUWYUVFN-INIZCTEOSA-N 471.406 3.860 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 14155890 UTVLCEFYRXITFM-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)c1cc(C)n(CC)c1C 15019850 CCFHGPJIHPHFNN-UHFFFAOYSA-N 475.640 3.677 0 40 JHAB Cc1cc(N2CCN(C(=O)Cc3ccc(OCc4c(C)noc4C)cc3)CC2)nc(C(C)C)n1 16103324 BNJCBDVPBRASJB-UHFFFAOYSA-N 463.582 3.984 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007425 DAAIHTVRGDDEGJ-AUSIDOKSSA-N 482.602 3.779 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 20007495 BOIMXXWVSWEFCF-SFHVURJKSA-N 478.492 3.949 0 40 JHAB COc1cc([C@H]2CC(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3C2)cc(OC)c1OC 20101839 CDKGPWDVDJYDGJ-GOSISDBHSA-N 474.561 3.742 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20214189 CRLGULOJUYHMBF-DEOSSOPVSA-N 483.012 3.950 0 40 JHAB CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4cc(C)ccc4C(C)C)ccc3n2C)CC1 20412884 LFACTYJAEXFXPO-UHFFFAOYSA-N 477.609 3.687 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20458703 YFZHBBRASHVOBB-SBUREZEXSA-N 452.532 3.529 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1OC 20459841 KEXGZWGCNSNYIX-UHFFFAOYSA-N 460.596 3.705 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1OC 20492534 NPKVWSKEIZBRSI-LJQANCHMSA-N 474.623 3.556 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2C)cc(OC)c1OC 21595746 YCKIWVCZUGVNFY-UHFFFAOYSA-N 469.519 3.993 0 40 JHAB O=C(CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O)NCCc1ccccc1 21942703 PPQZNWHMZSRVFT-UHFFFAOYSA-N 471.941 3.595 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1C(=O)N1CCCCC1 22310930 RMUKEMGWUWFVEN-UHFFFAOYSA-N 489.663 3.960 0 40 JHAB COC(=O)c1sc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(C(=O)OC)c1C 25396706 IYNKWDPCDWAVAT-UHFFFAOYSA-N 477.510 3.763 0 40 JHAB C[C@H](CC(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)NC(=O)c1ccccc1 29699466 BMZBVJKFWMJPSA-OAHLLOKOSA-N 487.965 3.994 0 40 JHAB CCOC(=O)[C@H]1[C@H](c2ccc(OC)c(O)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772123 XXXMYHVZBRTHKQ-VDKIKQQVSA-N 455.507 3.645 0 40 JHAB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 32111863 ROAAIAYSQGMBNK-UHFFFAOYSA-N 453.305 3.767 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1 33579091 QOTPGSGTCSYFSM-DLBLZJNESA-N 470.550 3.570 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 33719311 DBYOEJKOFGVKGX-UHFFFAOYSA-N 454.504 3.600 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c2ccccc2)cc1 35414155 IYPWDUONDPQUJM-DEOSSOPVSA-N 496.658 3.798 0 40 JHAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC4CC4)c4ccccc34)NC2=S)cc1 39556615 OCOCQXVEHMEHSR-BKUYFWCQSA-N 460.559 3.581 0 40 JHAB COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2nn(C)c(=O)c3c2CCCC3)ccc1C 46027341 CMHZNMWYMOITPC-UHFFFAOYSA-N 453.564 3.752 0 40 JHAB Cc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57642991 KMLHMRXERQRPOD-XMMPIXPASA-N 472.593 3.821 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986256 UPDDZEZVFGFVCZ-QHCPKHFHSA-N 468.531 3.689 0 40 JHAB COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNC(=O)Nc4ccccc4OC)O3)no2)cc1 77263288 NPYCYEASYFRBOK-ZCVJKFOLSA-N 467.522 3.632 0 40 JHAB biogenic,in-vitro CCc1nc(-c2ccc(N3CCN(C(=O)CSc4nc5ccccc5s4)CC3)nc2)no1 90558852 PDIVBKYMVCLXSZ-UHFFFAOYSA-N 466.592 3.745 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 95346144 XDTVKLGGNGEFCO-NDBXHCKUSA-N 470.525 3.942 0 40 JHAB COC(=O)COc1c(OC)cccc1[C@H]1SC(C)=Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1 96117796 HOEXTDYTFDXWPL-JLTOFOAXSA-N 475.567 3.753 0 40 JHAB COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101217502 DTPFVUPVGPACTP-HJOGWXRNSA-N 478.476 3.903 0 40 JHAB CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 103129977 HFHGFUWYQQRYPV-XRLCUDTISA-N 483.543 3.751 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 111882565 ZKQDBAUUWLFYMS-CQSZACIVSA-N 479.316 3.705 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 141095082 ZFXZJOWCZHYGRW-GFCCVEGCSA-N 481.730 3.646 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223086343 PZSLNKBTMKOXKS-IBGZPJMESA-N 494.057 3.603 0 40 JHAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196021 MSWNZTPJRMEYRV-RPBOFIJWSA-N 477.634 3.576 0 40 JHAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 223654161 IHUKAVDQEXNMMN-JOCHJYFZSA-N 462.612 3.733 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCC(Cc2ccccc2)CC1 223714659 WCVPPZRTYLOKRY-UHFFFAOYSA-N 470.635 3.894 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223810230 LFDSHLOYDUUHMD-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 223822715 PGTKRAZFTRKPEB-UHFFFAOYSA-N 498.601 3.657 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccc(F)cc2)cc1 223999943 LJYHHFVSIXWTLY-UHFFFAOYSA-N 486.565 3.842 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1NC(C)=O 224299537 STAVOJOQADLJOJ-UHFFFAOYSA-N 450.567 3.598 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(CN2CCCC2)cc1 224517850 MGUHTQQKLPQMDA-UHFFFAOYSA-N 499.677 3.715 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 224581981 NVHHESSMYHCYTH-FQEVSTJZSA-N 463.372 3.780 0 40 JHAB COc1ccccc1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224741407 LRWHANIBOSYHCY-UHFFFAOYSA-N 468.575 3.608 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 225037940 WZAWOIRXKAPYMX-LJQANCHMSA-N 492.985 3.602 0 40 JHAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCCC4)c3)ccc21 225094173 DUQYJVRMRHJQFI-UHFFFAOYSA-N 489.619 3.909 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)CC2)cc1 225482479 UNGPRDNBCVXNQP-UHFFFAOYSA-N 471.623 3.507 0 40 JHAB CCCSc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225548282 AFMINXXSFPIGGB-JTQLQIEISA-N 468.548 3.852 0 40 JHAB Cc1cccc(N2CCN(C(=O)Cn3ccc(=O)c4ccc(Br)cc43)CC2)c1C 225742583 SMXDHYMKOKPQEB-UHFFFAOYSA-N 454.368 3.730 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)CCC4)[C@@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3 245230357 PWAVRZVBAYVJOI-MAROIVPOSA-N 499.611 3.692 0 40 JHAB Cc1cc(C(=O)N2CCC[C@@]3(CC2)CN(Cc2ccccc2)C(=O)O3)nc(N2CCCCC2)n1 257248313 JDBVVPWGVDBBIG-AREMUKBSSA-N 463.582 3.793 0 40 JHAB CCCn1cc(Cl)c(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)n1 257322059 WELHRKGYGLBEFK-NRFANRHFSA-N 453.370 3.777 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)c2ccccc21 257326866 WYYFQLTUKVDBKZ-OAQYLSRUSA-N 450.926 3.936 0 40 JHAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)C2)n1 257330498 XORGSNGUKZRMGN-QFIPXVFZSA-N 471.605 3.924 0 40 JHAB C[C@H]1Cc2ccccc2N1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260802951 TTZPLTHKDGDDNM-AZUAARDMSA-N 476.042 3.698 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408642572 OZOBNBBOBFUTEL-ONGXBYRLSA-N 466.921 3.978 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Br)cc1 408651969 BXCNQZNRLMNPGP-LATRNWQMSA-N 497.345 3.780 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408656979 IBQMIPNODCHABH-NXEUSJOTSA-N 478.932 3.834 0 40 JHAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408664261 ZDLYQZGVVGSDBN-AWEZNQCLSA-N 479.316 3.705 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 408827962 NAIFEZCRUFPBKN-MGSPXPDISA-N 471.582 3.896 0 40 JHAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3Br)cc2)C1 409134715 PJYYLUVADAJNMM-INIZCTEOSA-N 488.382 3.654 0 40 JHAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1)S(C)(=O)=O 409173155 LDOHRXYQEONJMF-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCOC(C)C)c(C)c1 409367025 ASCMHYVBLRKJAJ-UHFFFAOYSA-N 460.640 3.777 0 40 JHAB O=C(Cn1ccnc1)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 643553284 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457.533 3.792 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)cc12 8940054 LVPCPKXJIUTEPC-HSZRJFAPSA-N 453.568 3.650 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)c2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 8965885 OAMXMUQUKWCVFV-UHFFFAOYSA-N 462.525 3.844 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SC[C@@H]3COc4ccccc4O3)o2)c1)N1CCCCC1 9051935 RWEPEPUTRWBNFC-KRWDZBQOSA-N 473.576 3.843 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9185058 XUCZKLLXLMVKOY-KGLIPLIRSA-N 464.609 3.661 0 40 JHAB CSc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C 9263131 ZBTCYIUMDMHCOP-CYBMUJFWSA-N 459.572 3.898 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cc(Cl)ccc1Cl 9384096 BBFFUDQZNAXMFT-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)nc1 9546089 ARMDFAFIRXNCHH-UHFFFAOYSA-N 491.591 3.714 0 40 JHAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c2=O)cc1 9599009 KOHPFUQMXFOLIO-HZPDHXFCSA-N 469.607 3.734 0 40 JHAB 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O=C(CCc1ccc(-c2ccccc2F)o1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 11165982 MJQGNUJMYPJNAQ-UHFFFAOYSA-N 456.539 3.988 0 40 JHAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1 11838191 IHJMUVBYNLYSIG-UHFFFAOYSA-N 484.597 3.648 0 40 JHAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)cc1 12411093 WVMRBUMEWHMKJG-KGENOOAVSA-N 473.485 3.963 0 40 JHAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12568296 WLWYXFRLXKQXBN-OAQYLSRUSA-N 459.571 3.753 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(S[C@H](C)C(=O)Nc2ccc(Br)cc2)nc1 12609117 PLWGIIRRKBKTHD-CYBMUJFWSA-N 472.430 3.994 0 40 JHAB COc1ccc(-c2noc(CN(C)C(=O)c3ccccc3I)n2)cc1OC 12654477 NCKWAGLCSKFRFD-UHFFFAOYSA-N 479.274 3.631 0 40 JHAB CCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)cc1 12787211 DWJXWPUTJAALNY-UHFFFAOYSA-N 450.004 3.871 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 12975649 AIIQSGQAJCAESW-UHFFFAOYSA-N 476.904 3.928 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N[C@H](C)c2ccc(F)cc2F)ccc1C 12991997 DHASESVIYQUTAL-CVEARBPZSA-N 453.555 3.982 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=S)N[C@@H]1c1ccc(OC)c(O)c1 13063244 MFLZTLSRFKSIKL-JOCHJYFZSA-N 456.564 3.917 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)Cc2cccs2)c1 13150912 AARNWPPTZQNNEF-UHFFFAOYSA-N 464.591 3.558 0 40 JHAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)[C@H](C)Oc4ccccc4)c3)nc2s1 13368098 BCZJDIWMVIQVAG-HNNXBMFYSA-N 450.520 3.698 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498979 XKVQKUZNELPESS-QHCPKHFHSA-N 464.570 3.770 0 40 JHAB CCCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1 13505407 FOCSIFCRDJCYKU-HSZRJFAPSA-N 486.617 3.606 0 40 JHAB COc1ccccc1[C@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2F)CC1 13505507 XUDYSRINUBMDON-AREMUKBSSA-N 472.568 3.975 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)cc1OC 13567515 TUAGKPGPPVQTAP-INIZCTEOSA-N 455.511 3.703 0 40 JHAB 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498.741 3.792 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)n1 32910090 XZZZZACQPNDUAS-LJQANCHMSA-N 468.945 3.657 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1I 33783052 WRUGRVQSSZSLOY-UHFFFAOYSA-N 468.110 3.863 0 40 JHAB O=C(CN1CCN(C(=O)c2sc(-c3ccccc3)nc2-c2ccccc2)CC1)N1CCCC1 35307921 LNJYHWPEJCZVNT-UHFFFAOYSA-N 460.603 3.857 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)NC2CCCCC2)cc1 36007465 JBJBQYUQFYQMCZ-BHIFYINESA-N 456.587 3.568 0 40 JHAB Cc1nc(COc2ccc(C(=O)NCc3ccccc3OCC(=O)NC[C@@H]3CCCO3)cc2)cs1 40119475 YQKNYEYMNIWJFI-QHCPKHFHSA-N 495.601 3.635 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)C1 40388671 QLTBTUKAECGXRT-HFAKWTLXSA-N 464.353 3.624 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1cc(C)c(Br)c(C)c1 44843191 WEOPZHJHWXQKMD-UHFFFAOYSA-N 497.411 3.877 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSC[C@H](O)c1ccccc1 48234264 JZMSLGIRLWJVSS-NRFANRHFSA-N 478.636 3.665 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@H]3CCc4ccccc43)c2=O)cc1C 57427097 BZYMGQFZTHFWFG-NRFANRHFSA-N 459.571 3.694 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589876 UVYPXJIXSRUQDG-QFIPXVFZSA-N 480.613 3.641 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)N(C)Cc4nnc5ccccn45)c(=O)c23)cc1 58294023 KBIYDXRMQFCAMK-UHFFFAOYSA-N 458.547 3.525 0 40 JHAB CCN(C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)c1ccccc1 67219366 NJEXIUAULPPDSI-UHFFFAOYSA-N 474.908 3.920 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nc3cc(C)[nH]c3c2=O)cc1 67237171 JVQPDBZIZMXFGK-UHFFFAOYSA-N 491.592 3.911 0 40 JHAB COc1ccc([C@@H](C)NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1 67255765 DOWREACEHXTLBD-QGZVFWFLSA-N 463.563 3.545 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c(OC)c1 67694981 UZGPMBYEILYTOA-UHFFFAOYSA-N 479.558 3.546 0 40 JHAB CCCn1c(=O)c2c(nc(Br)n2C[C@@H](C)CNc2cc(Cl)ccc2C)n(C)c1=O 96306498 OQNVGXOJSWHDBJ-LBPRGKRZSA-N 482.810 3.779 0 40 JHAB CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(c2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)C1 97212238 BFOQEJBFLOMKPT-CQSZACIVSA-N 454.905 4.000 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(Cl)c21 100821303 HEVPFLGRVWMPKD-BSOLNJMGSA-N 494.038 3.915 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 101443464 MBKMBZGZZBTVMW-HDICACEKSA-N 457.571 3.751 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C1=O)N1CCOCC1 214315116 CXQMQWLHWOWMNR-UDWIEESQSA-N 490.940 3.953 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 224071764 UCIYYBNQNQYPQJ-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224315539 WRCQVEGWOHHIJG-LJQANCHMSA-N 468.575 3.587 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224532562 SBBFPKHGXOYUMT-HSZRJFAPSA-N 487.666 3.649 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 224756944 YZKCHELREUKYSK-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB COc1cccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccc(C)cc3)n2)c1 225186748 XDSCCIBATCWZJW-STZFKDTASA-N 458.474 3.734 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 225730302 LEULXXMGQSXMIL-DEOSSOPVSA-N 487.666 3.655 0 40 JHAB S=C(Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1)NC1CC1 226003956 RJPUMMCCIQHDTM-UHFFFAOYSA-N 485.661 3.815 0 40 JHAB O=C(NCC[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(N2CCOCC2)c1)c1ccccc1 257241917 IAFMRITUKRZJPK-NRFANRHFSA-N 455.986 3.991 0 40 JHAB CCc1nccn1CC(=O)N1CCC2(CC1)C[C@H](Cc1cccc(F)c1)N(CC(C)C)C2=O 257289222 PXPVIHDYPPMMJF-QFIPXVFZSA-N 454.590 3.693 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 260797739 NRLPOBQHNDFVIL-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H](C)c3ccccc3)Oc3ccccc32)cc1 260853412 YAEDJQBJPAFUJL-MHECFPHRSA-N 466.559 3.571 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260882341 IYGVNIRNLOPSBN-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc2ccccc2c1 408548005 BRZNVTLPZVAZOP-FYJGNVAPSA-N 460.486 3.883 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)NC1CCCCC1 408555227 FKJVEQXPCLEAAV-UHFFFAOYSA-N 459.587 3.708 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1 408597301 YMVXFCROZNCHKI-UHFFFAOYSA-N 472.494 3.705 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 408616612 HHDFONVQYNTWHE-IBGZPJMESA-N 457.596 3.804 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(Br)cc1 408652748 CVBXAWYIGMEEHS-KDURUIRLSA-N 483.318 3.700 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)c3cccc(I)c3)o2)cc1OC 408714244 MBAPKIAZGLIKBJ-UHFFFAOYSA-N 479.274 3.631 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c1OCC(=O)O 409227714 VNGRECYRPWQKHX-FRKPEAEDSA-N 494.884 3.626 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 409387716 BFYCCPPDYIRWNT-HSZRJFAPSA-N 470.635 3.886 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 409389158 GLPKXNFZJDOPFO-UHFFFAOYSA-N 457.483 3.602 0 40 JHAB CC(C)c1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1 585281363 YYKQQSLFAMHWBX-HHHXNRCGSA-N 483.584 3.867 0 40 JHAB Cc1cc(OC[C@@]2(O)CN(Cc3cccc(OCCn4cccn4)c3)CC[C@@H]2O)cc(C)c1Cl 585281701 PLKNSFFTNYESDI-AHWVRZQESA-N 486.012 3.609 0 40 JHAB COCCC(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1 643580693 MPVZQYFTQOGXBK-UHFFFAOYSA-N 495.620 3.811 0 40 JHAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1Cl 931583 GJFPTLDFDCUZRP-UHFFFAOYSA-N 485.053 3.699 0 40 JHAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1 1266906 FQVDQVYLKAHWRS-YCRREMRBSA-N 454.379 3.727 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)cc2c1 1373045 ZFOHOJPGGYPOQK-UHFFFAOYSA-N 474.496 3.506 0 40 JHAB O=C1CCN1[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@H]2Cc3ccccc3C[C@@H]2C1 1410036 BHUDWTOLODQWKJ-SXDGJLEOSA-N 459.590 3.648 0 40 JHAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc(=O)c2cc1Cl 2331558 MDAQVIZHPYIGKQ-HUUCEWRRSA-N 490.965 3.805 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)cc1 2971484 RLBGQPOAGOZNKK-UHFFFAOYSA-N 488.569 3.839 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C 3274636 ICSROATYWPWPGR-UHFFFAOYSA-N 451.595 3.978 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2)n1 3276175 FFSWXVQAJRFZOG-UHFFFAOYSA-N 474.608 3.929 0 40 JHAB CNS(=O)(=O)c1ccc(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 3414904 VVGGVDUDPBHMFA-HZHRSRAPSA-N 461.543 3.852 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)c1 3518386 SKRBNMZGOHYLIM-UHFFFAOYSA-N 461.923 3.542 0 40 JHAB CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 4015564 MXDCALVQBWORSC-LOSJGSFVSA-N 490.556 3.520 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1 4093150 RAEBUDFWDUCFPH-FQEVSTJZSA-N 495.634 3.543 0 40 JHAB COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 6576833 FSBDGZNSDPHVCN-ARNLJNQMSA-N 474.513 3.759 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 8735412 DJENWIIKLNVVQR-HHHXNRCGSA-N 472.545 3.728 0 40 JHAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)Cc1c(C)c2ccc(OC)cc2oc1=O 8764416 LQCLXHPEQRERAO-UHFFFAOYSA-N 450.447 3.568 0 40 JHAB biogenic Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(=O)O)c3)C2=O)cc1 8815741 GPAUNLLZYZCXCT-HYARGMPZSA-N 485.496 3.804 0 40 JHAB C[C@@H]1Sc2nnc(Cc3ccc(Br)cc3)n2N=C1c1ccc(NS(C)(=O)=O)cc1 8826167 YXEXHEUQIKYVHV-LBPRGKRZSA-N 492.424 3.750 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N[C@H](Cc1ncc[nH]1)c1ccccc1 9112702 ZHROZVWEBWBPGA-XMMPIXPASA-N 474.586 3.701 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1 9198119 DQLDBCGWMFQOQA-DEOSSOPVSA-N 490.560 3.830 0 40 JHAB CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1OCC(=O)O 9235992 AYWPGGOYVAHVBH-YBFXNURJSA-N 484.530 3.841 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)c1C 9284349 HRSSOTYHXIVPLK-UHFFFAOYSA-N 465.428 3.701 0 40 JHAB Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1 9292658 CDMUVPVJOGJZSE-UHFFFAOYSA-N 456.333 3.794 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2ccnc2)cc1 9337945 MJDFAGVPOBXDIB-XRHLQHRESA-N 467.529 3.670 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)NC1CCCC1)CC2 9418991 VDUCQOXYRCESMM-FYSMJZIKSA-N 469.557 3.947 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O 9562175 CFUVKIPWWSKTDS-UHFFFAOYSA-N 478.311 3.900 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1C 9569476 ZHYOQVLHXABRTA-UHFFFAOYSA-N 472.588 3.946 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1c[nH]c(C(=O)N2CCCC2)c1 9592626 STIFSYBBDMXQGA-UHFFFAOYSA-N 462.535 3.521 0 40 JHAB COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCC(C)CC2)cc1=O 9621988 SFSASMXQNMWUAI-UHFFFAOYSA-N 453.461 3.626 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C(=O)c3cccs3)CC2)cc1 9715700 TZOUQOMCZLPYBT-UHFFFAOYSA-N 493.614 3.763 0 40 JHAB CC(C)[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)NC(N)=O 9727420 OELSDOLZQLOAOQ-SFHVURJKSA-N 459.959 3.811 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1 9741927 PSHDZLQBGJERED-HXUWFJFHSA-N 451.591 3.559 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2ccco2)cc1 9742447 OPFSBHJMJGXHAJ-UHFFFAOYSA-N 466.519 3.610 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9752347 QAPJTLQVJNPZFT-UHFFFAOYSA-N 479.514 3.595 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 9906160 ZDISGLVUKYRWCJ-UHFFFAOYSA-N 487.556 3.973 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc(OC)c1OC 9906470 QGHLCENVYGPXAK-UHFFFAOYSA-N 463.519 3.573 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCCCCC3)cc2)cc1 10111232 OEKGVGXTTYVAGT-UHFFFAOYSA-N 459.612 3.516 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1OC 10357154 DDGYOZSGAWGYRE-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB CCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C 10790392 NPEMIBFEJSSWKV-UHFFFAOYSA-N 454.548 3.643 0 40 JHAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc(Cl)c1OCC(N)=O 10818107 ORSNLFOVNHKDTR-UHFFFAOYSA-N 468.819 3.670 0 40 JHAB O=C1CCN(C(=O)COc2ccc(-c3cc4cc(Br)ccc4oc3=O)cc2)CC1 12408845 NOUVABOXQYJWIJ-UHFFFAOYSA-N 456.292 3.793 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N(C)C)cc1 12526228 RWWBQPVABBVABB-XMMPIXPASA-N 485.581 3.976 0 40 JHAB Cc1ccc(I)c(NS(=O)(=O)c2cccc(NC(=O)C3CC3)c2)c1 12536022 WLEGJEWADLYEEV-UHFFFAOYSA-N 456.305 3.749 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)CC2)c(F)c1 12556270 OAIQGWNAXGSSAK-HXUWFJFHSA-N 461.946 3.833 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)Nc1ccccc1F 12786369 RLHMDSSHADSLNY-UHFFFAOYSA-N 483.521 3.689 0 40 JHAB CNS(=O)(=O)Cc1ccccc1CNC(=O)COc1ccc(-c2ccccc2)cc1Cl 12895890 QZEFLHONWLQYAN-UHFFFAOYSA-N 458.967 3.751 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)cc1 12995757 AZARHFJRNAGOES-UHFFFAOYSA-N 477.995 3.619 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C 13042227 WFXVRBHBGFAZOS-UHFFFAOYSA-N 457.596 3.579 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NC1CCCCCCC1 13142032 HFFCAEYUOHQJHJ-UHFFFAOYSA-N 484.618 3.820 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13497077 LUNWZWOJMYUOTE-RUZDIDTESA-N 463.582 3.869 0 40 JHAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13508076 GHNAWCXPKUIOHW-VWLOTQADSA-N 492.551 3.763 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508927 VCKLZENAZHJPHP-RUZDIDTESA-N 491.979 3.930 0 40 JHAB Cn1c(SCc2cccc(Cl)c2)nc(=O)c2c1NC(=O)C[C@H]2c1ccc2c(c1)OCO2 13567504 XDNAKLKRWQUMDO-HNNXBMFYSA-N 455.923 3.929 0 40 JHAB CCN(c1ccc(C(=O)NCCCN2CCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 13670167 ZTVLUMXVDJEQAB-UHFFFAOYSA-N 461.653 3.839 0 40 JHAB Nc1nc(COC(=O)CCn2c(=O)oc3cc(Cl)ccc32)nc(Nc2ccc(Cl)cc2)n1 14245536 NGZVCEYEWBQWMJ-UHFFFAOYSA-N 475.292 3.546 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C 14248183 ABOCTODALKQMHF-UHFFFAOYSA-N 471.623 3.582 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 14862332 JCQRZPJCHOHHRP-UHFFFAOYSA-N 450.582 3.744 0 40 JHAB CC(C)c1ccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)cc1 15019695 QWNJINGVAFKEIU-UHFFFAOYSA-N 473.624 3.636 0 40 JHAB CN(C)[C@@H](CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1Cl 15787823 BEPUBYGHSNVVNF-QFIPXVFZSA-N 459.999 3.581 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)cnc32)c(C)c1 16047572 OPWAIVVNDKXXCH-UHFFFAOYSA-N 452.312 3.600 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 16682378 GUJNNERTZUBFLQ-CNSVBDKNSA-N 468.600 3.647 0 40 JHAB Cc1ccc(C(=O)CCC(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)s1 18129846 WNHAODSUVYUOOB-UHFFFAOYSA-N 483.512 3.701 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 19818235 CYXYWLMXGPGQLC-VXKWHMMOSA-N 451.523 3.912 0 40 JHAB COc1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1OCc1ccccc1 19889738 BUYZDHKXHGFMHW-UHFFFAOYSA-N 466.603 3.922 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1CCN1CCOCC1 20219682 OEVROQLQKANDOI-HXUWFJFHSA-N 459.329 3.977 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 20762967 FCIBOKOZTHETRV-UHFFFAOYSA-N 494.544 3.954 0 40 JHAB biogenic CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1 21737231 BMXKQQXUJGZETL-UHFFFAOYSA-N 464.540 3.520 0 40 JHAB COc1ccc([C@@H](NC(=O)Cn2c(SC(F)F)nc3ccccc32)c2nccn2C)cc1 22471110 BPJHUJQMRDKOLP-LJQANCHMSA-N 457.506 3.999 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1C 22539707 HNWSYRPGIPBMRE-MBSDFSHPSA-N 470.566 3.910 0 40 JHAB CCc1ccc([C@H](CNC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)N(C)C)cc1 22684189 KGMBYLZGVMAUII-FQEVSTJZSA-N 452.555 3.668 0 40 JHAB Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1 22781327 DGPCZLDCWKAIQO-UHFFFAOYSA-N 461.585 3.840 0 40 JHAB O=c1cc(CN2CCN(Cc3ccc(Br)s3)CC2)nc2ccc(Br)cn12 22790156 ISEFKPLXPDORIT-UHFFFAOYSA-N 498.244 3.599 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCN(C(=O)c4cccs4)CC3)C2=O)cc1C 23968552 GUHIWCPXVYLBMW-HHHXNRCGSA-N 488.613 3.576 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H](C)c2ccc(F)cc2F)cc1 24039104 OWOOONCANGUUCI-SZNDQCEHSA-N 450.507 3.588 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1cccc(Cl)c1 24260828 KZAXNXXMBUUODO-CXAGYDPISA-N 457.379 3.942 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(-n5cccn5)nc4)c23)C1 24528702 BLXLGDFVOPWTMB-KRWDZBQOSA-N 475.622 3.841 0 40 JHAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 24775701 FEKZPRZHZUOFNB-UHFFFAOYSA-N 459.472 3.698 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN(C)C)nn1-c1ccc(F)c(Cl)c1)C2 31813274 SIMREZWCAPIREH-UHFFFAOYSA-N 458.921 3.545 0 40 JHAB Cc1cc(C)c2c(NC(=O)[C@H]3COc4ccccc4C3)c(C(=O)N3CCOCC3)sc2n1 32836879 ISBPNWDTJIRVGL-QGZVFWFLSA-N 451.548 3.575 0 40 JHAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(CSc3ncn[nH]3)cc2)c1C 32970880 GHJKNNPOPDIDSF-NRFANRHFSA-N 479.606 3.974 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@H]1CCCN12 33784866 AYRAODBRFZDFIE-CBUXHAPBSA-N 451.526 3.685 0 40 JHAB Cn1c(-c2ccco2)nn(CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)c1=S 40149209 VALYAURWNIWMGF-UHFFFAOYSA-N 477.388 3.677 0 40 JHAB CCOc1ccccc1-c1noc(Cn2c(=O)n(-c3ccc(OC)cc3)c(=O)c3sccc32)n1 48985882 HJLBSJCKCHIHIC-UHFFFAOYSA-N 476.514 3.720 0 40 JHAB O=C(c1cc2ccccc2n1Cc1ccccc1)N(CCCO)S(=O)(=O)c1cccs1 58017098 JIMDPTOEIZVDIR-UHFFFAOYSA-N 454.573 3.965 0 40 JHAB NC(=O)[C@H]1Cc2ccccc2N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1 58298266 POVRIQKFZXOEST-AVRDEDQJSA-N 462.937 3.775 0 40 JHAB CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nn(Cc4cccc(Cl)c4)c(=O)n3c2c1 64587848 JEEDOTFXBQCJFH-UHFFFAOYSA-N 481.984 3.554 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1 72280420 BATWJOGPGMHFNT-UHFFFAOYSA-N 483.819 3.647 0 40 JHAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)N4CCC(N(C)C)CC4)cc32)n1 96156506 RFBCWQLWEBLNEK-DEOSSOPVSA-N 486.620 3.818 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 222661150 QZJDNMIFEVBKGH-IBGZPJMESA-N 496.585 3.848 0 40 JHAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccccc1F)S(C)(=O)=O 223725098 TXRVNIJOALWRHR-LJQANCHMSA-N 450.576 3.863 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cccc(C)c3C)cc2)cc1OC 223921077 OVIJRTPGBSBPDZ-UHFFFAOYSA-N 498.601 3.955 0 40 JHAB CC1(C)C[C@H](NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1 224247517 UZYVDBWSGXKAFG-IBGZPJMESA-N 452.523 3.930 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(C)cc2)c1 224782078 IUKHXEHTGRYJHL-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225005309 ZILJWQNHQMICQU-NHCUHLMSSA-N 495.645 3.792 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1 225180515 FOFBJZDCFFQJEF-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225275199 XZVBYPMMTFZPEN-JOCHJYFZSA-N 467.541 3.536 0 40 JHAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCSCc3ccc(Cl)cc3)ccc21 225564306 GZLCXCPQNZFDMP-UHFFFAOYSA-N 451.013 3.851 0 40 JHAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)c2ccccc2O1 225888957 HVXPMFBKBBGTMZ-AREMUKBSSA-N 466.541 3.698 0 40 JHAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCC4)cc(N4CCOCC4)n3)CCCC2)cc1 225976320 VQOBVRBVDSDYTF-UHFFFAOYSA-N 484.645 3.851 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1 226014344 YIRRPBOJHTYJGM-UHFFFAOYSA-N 488.617 3.855 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644407 KEUXWOYRIDJUSH-FIXDAVPBSA-N 454.548 3.503 0 40 JHAB CCCn1cc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cn1 257296199 RBRMFOWYFWBBIG-VWLOTQADSA-N 475.033 3.999 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccccc2)cc1OC 260837066 DBAIMJBFROZMMP-GOSISDBHSA-N 484.574 3.785 0 40 JHAB Cc1cc(C)cc(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 260886132 FGWNCMMFSGBXFO-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5C)C4)cc3)C(=O)[C@@H]2C1 408655378 HAWTVUXAHUQAAQ-YUXAGFNASA-N 458.514 3.799 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(C)ccc4C)cc3)C(=O)[C@H]12 408659529 JXZFMEGIFQCDCH-CIDQWEOVSA-N 458.514 3.801 0 40 JHAB Cc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408660299 NPPKXTUSOXFEGF-GBXBVYQWSA-N 494.547 3.757 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(C)C)cc3)c2=O)=N1 409035608 JOMSQZHFPHUFSM-DLBLZJNESA-N 476.598 3.833 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCC1=CCCCC1 409168335 QLZGYVZWGZLUSW-UHFFFAOYSA-N 474.554 3.799 0 40 JHAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)NCCc3ccccc3)n2C)C(C)C)cc1 409172923 GQGIONAVJSORCQ-JOCHJYFZSA-N 465.623 3.702 0 40 JHAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(I)c2)C1=O 409209649 HLAWCJLDBQYYJG-DOQDJBIESA-N 475.304 3.678 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCC(=O)O 409373275 GNMCVHRBVGTBRU-VXLYETTFSA-N 484.530 3.759 0 40 JHAB C[C@@]1(O)CCN(Cc2ccc(S(C)(=O)=O)cc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 514289981 SDOATPQWZRILPU-OHSXHVKISA-N 496.604 3.726 0 40 JHAB biogenic,in-vitro Cc1cc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)nc(N2CCCC2)n1 643554188 CGCHEDRUTFLAKD-UHFFFAOYSA-N 492.668 3.742 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC[C@H](O)C3)ccc21 643574366 SIUSOJRGBURHAC-SANMLTNESA-N 478.637 3.998 0 40 JHAB Cc1ccccc1-c1nc2s/c(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2n1 2356026 HUFUMJZNNZLDOA-QURGRASLSA-N 450.523 3.591 0 40 JHAB O=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1)Nc1ccc(F)cc1 2493560 HLUKZMPOQRILPI-UHFFFAOYSA-N 469.473 3.799 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCc3ccccc32)c1 2636339 UWKBNJYQYHUFGG-UHFFFAOYSA-N 498.988 3.907 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 3066281 KYWWDYAUERLGTH-UHFFFAOYSA-N 477.560 3.889 0 40 JHAB O=C(COC(=O)c1cccc(I)c1)Nc1ccc(Br)cc1F 3349671 XNFMXUAMFLNVMO-UHFFFAOYSA-N 478.055 3.988 0 40 JHAB Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)nc2n1 3357571 PLQMGNJACNEZGG-KRWDZBQOSA-N 460.563 3.963 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)s1 6860992 CDTCGOHNLHEVDD-UHFFFAOYSA-N 452.565 3.844 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 8727671 KPBISDBMCZXAKV-UPCLLVRISA-N 469.563 3.553 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)NC2CCCC2)cc1 8764707 KBENLMPASHFNPJ-SANMLTNESA-N 481.593 3.818 0 40 JHAB biogenic COc1cccc(CNC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c1 8826173 BRKREIJBDHVODQ-UHFFFAOYSA-N 488.949 3.623 0 40 JHAB O=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2 8840322 IUWLXUFPVWIRKV-UHFFFAOYSA-N 460.552 3.515 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1[C@@H]1CCS(=O)(=O)C1 8915853 PFVKSINWSIDHGT-KZULUSFZSA-N 464.326 3.832 0 40 JHAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)n2)c1 8917371 FYQBUUNXWUBBSY-SFHVURJKSA-N 492.601 3.642 0 40 JHAB CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1 8917476 RSNNTPXSXLHDLH-UHFFFAOYSA-N 470.001 3.628 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)C)c2ccc(C)cc2)cc1Br 8994041 BPMWZSONDGMOHU-UHFFFAOYSA-N 469.401 3.876 0 40 JHAB Cc1ccc(F)c(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 9192201 SLCBCQJDFIIIJH-UHFFFAOYSA-N 454.531 3.630 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2OC)cc1Br 9237824 OZHCGWVPSMHUGQ-ROUUACIJSA-N 490.383 3.764 0 40 JHAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)CC1=O 9449643 COYXWJLRCXEHTF-FUHWJXTLSA-N 450.564 3.681 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1 9487599 VSYYRDCMJCVHCJ-UHFFFAOYSA-N 469.958 3.832 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)c(Cl)c2)cc1 9526108 HEAFUMZSQFCEIT-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(Cl)c1Cl 9715970 NJIPPXHFAAXQLO-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc1)N1CCCC1 9742651 OHVJZABAYGYGJB-HXUWFJFHSA-N 491.660 3.997 0 40 JHAB Cc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9745909 ZLUMUNNDSNCRHY-JOCHJYFZSA-N 471.623 3.608 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)N3CCCCC3)CC2)c1C 10133434 BLKDAGHMYHTFIU-UHFFFAOYSA-N 463.688 3.702 0 40 JHAB CCc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1 10273671 JZAPRVASRBUAAB-AREMUKBSSA-N 460.555 3.719 0 40 JHAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 10446295 ODCXAPGEIFSUTE-UHFFFAOYSA-N 465.579 3.884 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 10702603 WCQSGVNZMXPAPR-LJQANCHMSA-N 484.984 3.638 0 40 JHAB COc1c(Br)cc(Cl)cc1NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 10944978 XQTGLMNRGDXPOC-OAHLLOKOSA-N 487.803 3.743 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2C)cc1 10969004 VONFATLDMVMNSI-SFHVURJKSA-N 486.615 3.999 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 11998396 FPPBBOBWWKTEKS-UHFFFAOYSA-N 496.916 3.843 0 40 JHAB COCCn1c(SCC(=O)N(C)CCOc2ccc(Cl)cc2)nnc1-c1ccccc1 12352058 JYQQOUOVKRRNLB-UHFFFAOYSA-N 460.987 3.874 0 40 JHAB COc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1Cl 12415210 ZVTBRRBSWPMSMO-UHFFFAOYSA-N 480.999 3.629 0 40 JHAB CCc1noc(C)c1C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12508014 BCKJMAHFMSZTLS-UHFFFAOYSA-N 457.508 3.760 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3cccc(S(=O)(=O)N(C)C)c3)cc2)cc1 12517320 PAKWAYYQDIPTII-UHFFFAOYSA-N 496.589 3.639 0 40 JHAB Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 12784007 OQMNDOXUOFNBOD-UHFFFAOYSA-N 450.560 3.863 0 40 JHAB O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12798802 RJCHQJWNMGSIMO-UHFFFAOYSA-N 456.514 3.702 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2nc3ccccc3s2)o1 12804692 NOIUIPOHOVAUPB-UHFFFAOYSA-N 469.544 3.830 0 40 JHAB COc1ccc(Br)cc1/C=C/C(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1 12903727 DPVZKYVXGYQUDR-JXMROGBWSA-N 486.410 3.871 0 40 JHAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(C)cc1 12921560 IGOGRKWIWBHPPJ-JOCHJYFZSA-N 472.607 3.825 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc12 13063581 MRXFPOHCOIKNFQ-UHFFFAOYSA-N 470.547 3.684 0 40 JHAB COc1ccc(N(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 14265194 JZQYKPDHNXFNBX-UHFFFAOYSA-N 494.573 3.706 0 40 JHAB COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)n2)cc1OC 15585102 HQUOGQOTVPFYIP-UHFFFAOYSA-N 450.539 3.652 0 40 JHAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1Cc1ccc(NC(C)=O)cc1 15707057 QAENAKJESJZWPN-QFIPXVFZSA-N 452.942 3.643 0 40 JHAB biogenic,in-vitro Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccc(F)cc3)c12 16992764 GYCQULUFEDXPNG-FQEVSTJZSA-N 496.539 3.975 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCN(C)c2nc3ccccc3nc21 17364320 AZGYQABWHLKCPM-UHFFFAOYSA-N 479.606 3.600 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1C1CCCC1 19526628 NWBOMQLWUSVANM-DEOSSOPVSA-N 472.549 3.970 0 40 JHAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004770 AKAYITGAYLOFEK-QHCPKHFHSA-N 466.603 3.826 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1OC 20110475 PTTIZQQKOHQDDC-UHFFFAOYSA-N 468.575 3.942 0 40 JHAB Cc1sc2ncn(CCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)c(=O)c2c1C 21033173 ISVKDOPMGSBCRF-GOSISDBHSA-N 453.564 3.990 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)NC2CCCCC2)cc1 21267076 JBJBQYUQFYQMCZ-BHDDXSALSA-N 456.587 3.568 0 40 JHAB COc1ccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccn3)CC2)cc1 22698146 KSBYTUCBLJSHFR-HHHXNRCGSA-N 486.572 3.819 0 40 JHAB O=C(NCCCc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 22913623 JTSKYTFVWYJOMA-UHFFFAOYSA-N 477.630 3.556 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 24177228 ZAPSZDBSIAARQQ-JOCHJYFZSA-N 461.518 3.557 0 40 JHAB c1cncc(-c2nc(N3CCN(Cc4nnc5n4CCCCC5)CC3)c3c4c(sc3n2)CCC4)c1 24528450 HIYPUCCEAIECIK-UHFFFAOYSA-N 486.649 3.882 0 40 JHAB COc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1 31358505 HXMGTUJZJNRWBB-UHFFFAOYSA-N 485.650 3.541 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](O)c2cccc(Cl)c2)c1 31993271 AFHXZUUBETYGKG-HXUWFJFHSA-N 460.939 3.613 0 40 JHAB COc1ccccc1[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1nccn1C 32842408 ROSSRHNQQKCVJF-VFNWGFHPSA-N 472.467 3.706 0 40 JHAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 34910122 CQTRVSFJHWEDJC-UHFFFAOYSA-N 463.485 3.803 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)N1CCCC1 35167458 PHFRKIIJEWCZKG-LFIBNONCSA-N 454.533 3.966 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 35375619 KNWXXYNKIWCVMG-GBXYDCMPSA-N 476.536 3.644 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)c1 40135496 WQUFMDHFTJOTMJ-UHFFFAOYSA-N 492.937 3.623 0 40 JHAB O=C1C[C@@H](C(=O)NC2CCCCC2)c2c(nc(Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)N1 40399506 XAHOFUPBBMAUNT-CQSZACIVSA-N 450.326 3.695 0 40 JHAB CCOc1cc(CNC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)ccc1OC 40930168 SIWDWSPKTGMZFC-UHFFFAOYSA-N 450.539 3.672 0 40 JHAB O=C(NCc1ccccc1N1CCOCC1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 58175733 RRYAWJNPHQOHJN-UHFFFAOYSA-N 475.511 3.711 0 40 JHAB O=C(NCCCS(=O)(=O)Cc1ccccc1)NCc1cccc(COCc2ccco2)c1 58178511 JRMHOJTUQIXIFW-UHFFFAOYSA-N 456.564 3.801 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)CC2=O)cc1 59345850 KEOAKAYKFWSDCM-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB COc1ccccc1C[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 62581239 SIXZJKSAWUHJHZ-GOSISDBHSA-N 466.559 3.848 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 64985934 QCOBHGFECRXTOO-HSZRJFAPSA-N 480.542 3.685 0 40 JHAB CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)ncn3n2)cc1 67208795 MHFXGSQFCNYKMK-UHFFFAOYSA-N 470.302 3.661 0 40 JHAB Cc1ccc(CN(CCN(C)C)S(=O)(=O)c2cc(Br)ccc2Br)o1 68730772 BCBCUZZHDAABTK-UHFFFAOYSA-N 480.222 3.866 0 40 JHAB COc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN(C)Cc3ccccc3)c1O)CC2 79188494 ORMJVNYVUGRLMG-UHFFFAOYSA-N 450.535 3.553 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 89825862 GFQBXTGCHZLZEA-HSZRJFAPSA-N 471.529 3.651 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccc(OC[C@H]2CCCO2)cc1 96585713 YXLDLFHXSHNQAJ-LNKKFFRNSA-N 452.532 3.711 0 40 JHAB COc1ccc(N2C(=O)NC(=O)/C(=C(\NCc3cccc(F)c3)Nc3ccccc3)C2=O)cc1 101382270 AJPNZBRNEQDPEL-DQRAZIAOSA-N 460.465 3.531 0 40 JHAB O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1)c1ccc(Br)cc1 102079708 PYOJHEVOCQJDAK-ROMQECONSA-N 488.378 3.765 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)C1=O 106742950 ZTROZLVIWWLAGR-NDENLUEZSA-N 484.530 3.621 0 40 JHAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(C)CC1 107045012 CCUHTPCDALQJLG-FYQPLNBISA-N 487.645 3.860 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222764469 OUDAFROWKAJNHE-FQEVSTJZSA-N 487.666 3.655 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1I 223185639 PQXMESHPXLKNNM-GFCCVEGCSA-N 457.333 3.828 0 40 JHAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223217169 FGMKXWGBMXRWKX-SANMLTNESA-N 478.564 3.997 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C(=O)NCCCO)c2ccccc2)cc1 223526262 JDHUIGJLTSWMGZ-SANMLTNESA-N 496.991 3.996 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(=O)N1CCCCC1 223593604 LUDQDAMPQPJCGU-UHFFFAOYSA-N 498.605 3.973 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 223710422 GJRRCYSHTDBTCA-UHFFFAOYSA-N 476.614 3.860 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 224100800 XPAHXVBIVIRFSX-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1 224201025 NDKYXFFNOJGFLK-LYBHJNIJSA-N 450.560 3.673 0 40 JHAB Cc1ccccc1CN1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 224402033 RLTRAOFRMITIMR-UHFFFAOYSA-N 499.677 3.577 0 40 JHAB Cc1cc(C)c2c(c1)N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1-2 224559740 AABSADJQPVHZTO-UHFFFAOYSA-N 454.523 3.813 0 40 JHAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c(OC)c1 225136193 XCQNHZBNEAZZDQ-UHFFFAOYSA-N 489.362 3.915 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225173537 VNDCWQKVMQACDZ-HSZRJFAPSA-N 487.666 3.657 0 40 JHAB COc1ccc(C2(C(=O)Nc3ccc(OCC(=O)N4CCCCC4)cc3)CCOCC2)cc1 225583977 DMCFOMVGSFBQQC-UHFFFAOYSA-N 452.551 3.773 0 40 JHAB COc1cccc(OC)c1CNC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccccc1 225849267 BDDMNZDQVUGIGE-KRWDZBQOSA-N 466.559 3.774 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 229678231 DESLUJLLHVJIQX-KIHHCIJBSA-N 469.472 3.596 0 40 JHAB COc1ccccc1-c1cccc(CC2(C(=O)NCCCN3CCOCC3)CCOCC2)c1 257285376 PGUFPGATIXXHCF-UHFFFAOYSA-N 452.595 3.540 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1OC 260734038 FSILAECVELOFOZ-RDJZCZTQSA-N 466.987 3.635 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 260816680 YZPVENTXXSQAIB-OAHLLOKOSA-N 462.622 3.932 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 260938885 ZILJWQNHQMICQU-SFTDATJTSA-N 495.645 3.792 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)c1ccc2c(c1)OCCO2 260951710 ZCZJPXBIHYYSNN-GOSISDBHSA-N 490.622 3.932 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 261026320 WODLWCFFMXKZNS-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)cc1 408625514 SUGDNMMFGUAYGF-QGZVFWFLSA-N 494.997 3.955 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1 408639024 DUUCKNQPCZENQV-STZQEDGTSA-N 460.530 3.942 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408660180 LJVKYAKDDIDKSK-KLCOADPKSA-N 472.541 3.743 0 40 JHAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C3\C(=O)Nc4ccccc43)C2=O)ccc1Cl 409160778 XDSWWEFDRNFRFP-HNENSFHCSA-N 499.932 3.904 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2CC)cc1 409165968 BTEMGTZIMJIZFI-SFHVURJKSA-N 481.622 3.983 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1O[C@H](C)C(=O)O 409233898 IKINSUKEQPPAGT-MXDDHBLUSA-N 484.530 3.839 0 40 JHAB CCOCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 409385511 ACGRNDWZGYEBEN-UHFFFAOYSA-N 459.395 3.727 0 40 JHAB Cc1nc(C[C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)cc(Nc2ncc(C)s2)n1 2037836222 VBYYEAIRMOYAAW-INIZCTEOSA-N 451.600 3.990 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)c1C 839165 ZODDWOMLKBLNAG-UHFFFAOYSA-N 480.340 3.872 0 40 JHAB C[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)c2ccccc2C1=O 941693 ANTDDSKPEFQOMS-JTQLQIEISA-N 454.788 3.525 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1 1321047 YGDOVSRJYGATGX-ZDUSSCGKSA-N 456.568 3.660 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc1 1363733 YRJBHGVXHKISQQ-MRXNPFEDSA-N 460.943 3.917 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1OC 2398572 SDNFCLFUDZEACQ-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB CCSc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(NC(C)=O)cc2)C3=O)s1 2654985 IJJROQAPPNKTPV-UHFFFAOYSA-N 467.532 3.661 0 40 JHAB CCOC(=O)c1[nH]c(COC(=O)COc2cccc3c2OC(C)(C)C3)c(C(=O)OCC)c1C 2660101 UOOMMKASIGOKFB-UHFFFAOYSA-N 459.495 3.512 0 40 JHAB CN1C(=O)N[C@H](c2ccc(OC(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 3202049 UDYDMJVXEOHVTJ-AHIWAGSCSA-N 450.385 3.796 0 40 JHAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 3297647 RKGKHNGKKZXHPU-CQSZACIVSA-N 486.550 3.732 0 40 JHAB c1ccc(-n2nnnc2Sc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1 3343166 ABCOAMROESOQPZ-HXUWFJFHSA-N 455.503 3.907 0 40 JHAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 3593419 KIAYWYJJMAJTNK-GOSISDBHSA-N 481.144 3.617 0 40 JHAB O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C3=O)cc1 6034575 HLWCYSFTMDSOLS-UHFFFAOYSA-N 491.399 3.917 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6195312 VXXJMGWPZRCHII-UHFFFAOYSA-N 487.597 3.988 0 40 JHAB COc1ccc2c(C)c(CC(=O)N3CCc4nc[nH]c4C34CCCCC4)c(=O)oc2c1OC 8764897 HDJMETWJNJIASR-UHFFFAOYSA-N 451.523 3.629 0 40 JHAB biogenic O=C(Nc1ccc(OC(F)F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 8917177 ICAOQBBZVVOKQH-UHFFFAOYSA-N 453.854 3.958 0 40 JHAB Cc1ccc(-c2csc3ncnc(SCC(=O)N4CCN(C(=O)C5CC5)CC4)c23)cc1 9048345 PCXKEVICCVRFIS-UHFFFAOYSA-N 452.605 3.840 0 40 JHAB COc1ccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1S(=O)(=O)N1CCCCC1 9126651 FUUCLBAKBNYIAU-UHFFFAOYSA-N 496.511 3.877 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 9154998 RHPIMHAPALHNIF-NFBKMPQASA-N 469.563 3.938 0 40 JHAB Cc1ccc(NC(=O)CN(C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c2ccc(C(C)C)cc2)cc1 9408349 AGLPOAUAGRHOJL-LEWJYISDSA-N 457.621 3.832 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2N)cc1 9424399 JVGXUZQTCVVPLJ-UHFFFAOYSA-N 484.326 3.829 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9441760 FKZJIMGRZQLOPL-UHFFFAOYSA-N 450.560 3.859 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 9513703 FFXIGFOSWOIPTL-RUZDIDTESA-N 458.543 3.875 0 40 JHAB COc1ccc(NC(=O)CSc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCCCC1 9545077 JATQALJLNPAMKO-UHFFFAOYSA-N 492.619 3.762 0 40 JHAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)Nc1ccccc1Oc1ccccc1 9548883 VJDPCUUMVBGUJX-OAHLLOKOSA-N 459.549 3.570 0 40 JHAB CC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)c1 9582655 YJQDSCHJPQLUFN-ODLFYWEKSA-N 458.923 3.774 0 40 JHAB COc1ccc(-c2cc(COC(=O)CCCCCNC3=NS(=O)(=O)c4ccccc43)on2)cc1 9644161 HRUXOQRQJORBAY-UHFFFAOYSA-N 483.546 3.693 0 40 JHAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)o1 9729624 UDMRYHSVJDRBOA-YJBOKZPZSA-N 491.566 3.661 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 9817524 DJVBYXFTYIDRNY-VZOQVYJPSA-N 483.615 3.694 0 40 JHAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9948870 CPUIJPBVMINDKZ-GOSISDBHSA-N 477.995 3.698 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2CN2CCCCC2)c1 10280697 BZPJPSKVQSIDNU-UHFFFAOYSA-N 450.004 3.506 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12523213 ZTRZBQKFVSBMOI-UHFFFAOYSA-N 497.539 3.581 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 12553696 IUUALEZMEYGRMB-UHFFFAOYSA-N 482.934 3.886 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c1 12594391 FKAHHPXQPLWSFW-IBGZPJMESA-N 475.574 3.974 0 40 JHAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)nn1-c1ccccc1F 12733214 XDEZIZBGZXYMAK-UHFFFAOYSA-N 463.296 3.698 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 12777337 QFRYCMHPRUBVRW-RLWLMLJZSA-N 490.491 3.572 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 12872472 KDOUNJZYCKBMGT-OAQYLSRUSA-N 476.570 3.607 0 40 JHAB COCCn1c(SC[C@@H](O)COc2ccc(C(=O)OC)cc2)nnc1-c1ccc(Cl)cc1 12877536 HIJWZDYGRLQDTP-SFHVURJKSA-N 477.970 3.564 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c(C)c1 12984943 MDJUKJFIWLOSIP-HXUWFJFHSA-N 471.623 3.886 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)Nc1ccccc1-c1ccccc1 13117359 CRYBXZSHZXVEPP-SFHVURJKSA-N 493.585 3.643 0 40 JHAB CC(C)C[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504341 FDBKSYLIJIQCBT-UXHICEINSA-N 452.525 3.780 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)c1 13504708 HAGJLAALJOYIHH-AREMUKBSSA-N 470.577 3.650 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506068 NTTAONZRTXBPIG-QFIPXVFZSA-N 451.548 3.904 0 40 JHAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508615 VGELSIGYNYPTJO-JOCHJYFZSA-N 483.981 3.683 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCCN(c3cccc(Cl)c3)S(C)(=O)=O)CC2)c1C 13568822 OZKKHVLNYIEVJF-UHFFFAOYSA-N 464.031 3.852 0 40 JHAB COc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 13669006 SGMUJKHOQHDSEF-UHFFFAOYSA-N 494.057 3.926 0 40 JHAB O=C(Nc1ccc(F)c(F)c1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106011 OITDZEKLNJKIDS-LLVKDONJSA-N 477.302 3.906 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)s2)cs1 14116516 DPITTZCCYYNSPF-QHCPKHFHSA-N 468.604 3.740 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(Br)cc1F 14198615 CPOPVMJKHGJFQY-NSHDSACASA-N 458.305 3.566 0 40 JHAB O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)C1CCN(C(=O)c2cccc3ccccc23)CC1 14247701 KVOOTXLSPROANH-VWLOTQADSA-N 471.601 3.709 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 14357054 YXBZMPHBAKQGTE-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@H]23)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]42)c(OC)c1 14945157 PEICCCXUSXMWKM-GBLMIXTLSA-N 452.894 3.532 0 40 JHAB COc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(OC)c1OC 15674273 QYAVIQNIEDBOAB-WBVHZDCISA-N 495.454 3.969 0 40 JHAB biogenic,in-vitro Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 16992969 DSPBJRPANNHPOT-GOSISDBHSA-N 490.541 3.747 0 40 JHAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1 18836558 RLLXZFBKPPSPQV-UHFFFAOYSA-N 458.584 3.646 0 40 JHAB CCc1nn2c(nnc3c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccccc1 19821501 PPDVTCRZGSPZPH-UHFFFAOYSA-N 457.490 3.684 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)c(Cl)c1 20023409 SDILCRLBBWVKAV-FQEVSTJZSA-N 450.988 3.991 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C)c2cccc(Br)c2)ccc1OC 20025090 SOYRJMVKAUWZAZ-CQSZACIVSA-N 469.401 3.979 0 40 JHAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 20046673 QHQXAKNJFKKARV-GOSISDBHSA-N 452.960 3.929 0 40 JHAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 20106439 RNFSBPQUEKLMLD-MRXNPFEDSA-N 464.609 3.998 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)c1 20139145 CNGTZCYFEYRLDM-XMMPIXPASA-N 466.561 3.856 0 40 JHAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503609 LZBBPJZFGJUKMN-NZQKXSOJSA-N 487.575 3.746 0 40 JHAB biogenic,in-vitro O=C1C[C@@H](c2cc(F)cc(F)c2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 20555727 OOEHJLCAADLZOG-SFHVURJKSA-N 478.499 3.718 0 40 JHAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc23)cc1 20574198 JDIRDTMRNLQVNA-SANMLTNESA-N 473.554 3.922 0 40 JHAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Br 20898378 HWUJZCBTCBLJHV-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB C[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)N1CCN(Cc2ccccc2)CC1 21238647 MHOFQJOSMHUKOK-GOSISDBHSA-N 453.637 3.975 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431228 PCLJEAJAGFBBAJ-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 22511780 MZSGBUXOOIRBSC-UHFFFAOYSA-N 458.971 3.549 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1 22512107 WAIINXFGFHLWIJ-UHFFFAOYSA-N 460.559 3.769 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1OC 23119958 JEGPYITUHNMSSU-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)ccc1Cl 24609101 GMUHFKXELAPCRG-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)c1C 26795995 GVSXASFETVIYRZ-KROKWJMESA-N 489.682 3.849 0 40 JHAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccc(F)cc1 27017611 PZAKAFMICYRORB-QFIPXVFZSA-N 477.492 3.986 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Cc2cnn(-c3ccccc3)c2)c1 29570729 GFGHMXRSDVNLOZ-UHFFFAOYSA-N 462.531 3.863 0 40 JHAB COc1ccc(CNC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)cc1 32593880 ABWYTMGUONLOPT-UHFFFAOYSA-N 450.310 3.814 0 40 JHAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21)Nc1cccc(F)c1 32615320 PYLXRCXCJDGRGJ-UHFFFAOYSA-N 455.540 3.960 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c(C)c1 32639971 OOPMMZWIKHMVGO-WOJBJXKFSA-N 478.039 3.666 0 40 JHAB Cc1ccc(-n2c(SCCCCN3C(=O)c4ccccc4C3=O)nnc2N2CCOCC2)cc1 32745453 KDYITFSXMCKYCA-UHFFFAOYSA-N 477.590 3.581 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccc(S(=O)(=O)NC2CC2)o1)c1ccccc1 32923843 HWQDNOKMGIZJNI-QFIPXVFZSA-N 484.530 3.574 0 40 JHAB COc1cn(-c2ccccc2)nc1C(=O)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 32931140 BCCCLLLTKXAZMX-LJQANCHMSA-N 472.467 3.993 0 40 JHAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)c1ccc2c(c1)NC(=O)CO2 32958288 KNAPDURDCORVQA-BBRMVZONSA-N 499.976 3.923 0 40 JHAB Cc1ccc(CNC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1 33254996 PWODNQBHEYUQBG-UHFFFAOYSA-N 487.560 3.949 0 40 JHAB COc1cccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccccc3)CC2)c1 44974727 WKNAGIXWLRWBDQ-UHFFFAOYSA-N 493.541 3.738 0 40 JHAB COc1cc(OC)cc([C@@H]2[C@H](Oc3cc(C)ccc3C)C(=O)N2CCCCN2CCOCC2)c1 48237031 OSAZOKCTJUPATA-FTJBHMTQSA-N 468.594 3.764 0 40 JHAB O=C(NC1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)CC1)c1ccsc1 48312197 SXIBWEMULBNLSM-UHFFFAOYSA-N 484.628 3.669 0 40 JHAB Cc1cc2nn(CC(=O)Nc3cccc(C(C)C)c3)c(=O)n2c(N2CCc3ccccc3C2)n1 57506007 KYZREJRJOVPIBP-UHFFFAOYSA-N 456.550 3.524 0 40 JHAB O=S(=O)(c1ccc(OCCN(C2CC2)[C@H]2CCCc3ccccc32)cc1)N1CCOCC1 57992443 XAFJUNARZBJGPD-VWLOTQADSA-N 456.608 3.628 0 40 JHAB CC(C)[C@@H](Sc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 65575774 CBRKBZQVBJKSLA-HXUWFJFHSA-N 452.573 3.602 0 40 JHAB CC[C@@H]1CCCCN1C(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301228 RNRMIDUVHHVJCB-GOSISDBHSA-N 451.489 3.563 0 40 JHAB Cc1ccc2nc([C@H]3CCCN3C(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)[nH]c2c1 72048809 HVYHOQYKYHFCQI-GOSISDBHSA-N 498.513 3.908 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc(Br)c1 72068447 JDCWMHSLQVHELB-UHFFFAOYSA-N 467.385 3.814 0 40 JHAB O=C(NC1CCCCC1)[C@H]1CCCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C1 84444885 GHAWRUSNDRLIIC-INIZCTEOSA-N 484.647 3.874 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 100399168 LSDWGDVBOLDZNJ-RQDMQHKKSA-N 488.540 3.745 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1ccc(Cl)cc1 102621694 PGATYHPIMXMJLH-WMZOPIPTSA-N 483.977 3.562 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 103513906 DESLUJLLHVJIQX-XQUALCHDSA-N 469.472 3.596 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2nc(-c3cccc(Cl)c3)no2)S(C)(=O)=O)c1 222707963 XLOBQXALPKMQKD-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2-n2ccnc2C)cc1 222773546 RHGZLNGUHZTHFA-KQWNVCNZSA-N 456.502 3.870 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222798340 UUDWIIRYIBXACI-INIZCTEOSA-N 498.020 3.577 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)ccc1OC 222923519 KENBFPCQBNMQHM-UHFFFAOYSA-N 491.013 3.817 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCN(C)C 223250371 WRCDYVDVJMFTPT-GOTSBHOMSA-N 463.607 3.583 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1OC 223461022 RHHMAFZSIFSKHG-MHZLTWQESA-N 494.563 3.654 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223764811 QEMYEDJWRXOSIZ-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1 223791677 MERAZSOBJFAGFM-HSZRJFAPSA-N 474.623 3.830 0 40 JHAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224817794 QHWZNHMKIMOFBS-UHFFFAOYSA-N 496.585 3.541 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225027602 OKGXYRYEBRFQLV-VXNXHJTFSA-N 479.621 3.584 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4cc(C)ccc43)s2)cc1 225038038 BQSHDHDHMKAKRP-QGZVFWFLSA-N 472.592 3.988 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc21 225127708 VFRUDYBACNZSKO-CQSZACIVSA-N 480.011 3.776 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)cc2)no1 226089684 BJPMPDJNALBXSE-UHFFFAOYSA-N 454.552 3.748 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccccc3C)C2)CC1 257224196 FARVKMJZQMRAID-HXUWFJFHSA-N 466.582 3.558 0 40 JHAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)C2)n1 257295464 QYKGDAGMOCAXBS-QFIPXVFZSA-N 472.593 3.744 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408645862 MYADYKSCTCDZJG-FQEVSTJZSA-N 466.534 3.597 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 408656004 FBHRLVXPLNPWNF-NSISKUIASA-N 464.518 3.806 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)c3)C(=O)[C@H]21 408664796 PGWDSXXPYFBLGG-SFPRVHAESA-N 464.905 3.837 0 40 JHAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)Nc1nccs1 408990826 WSOHVYDCRLATHF-BHWMQLMCSA-N 468.585 3.795 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409146851 UEBWBBXKBIDRFU-INIZCTEOSA-N 481.578 3.615 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]13)CC2 524730223 ADMLVHMWSGFWLE-MHZLTWQESA-N 497.551 3.794 0 40 JHAB biogenic COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCn1cccn1 585270507 DWEMKKKRLRVEAT-UHFFFAOYSA-N 455.530 3.516 0 40 JHAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1OCCn1ccnc1 585271801 OPWQMFUIWZERPS-AREMUKBSSA-N 469.557 3.906 0 40 JHAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCN3CCCC3=O)ccc21 643578751 OYQGYXRWKSABHQ-UHFFFAOYSA-N 456.631 3.566 0 40 JHAB COc1ccc([C@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)cc1 1547138612 CZGMGOHQGZVXQZ-IBGZPJMESA-N 461.518 3.810 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1 933252 MVHSJQHRNHUXQJ-UHFFFAOYSA-N 480.583 3.840 0 40 JHAB O=C(c1cccs1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 1363962 QNAZVVFDLRIVJD-QGZVFWFLSA-N 472.592 3.602 0 40 JHAB CCOC(=O)[C@@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C 2570376 ZPZRFAPPQBGHPD-INIZCTEOSA-N 475.422 3.830 0 40 JHAB CCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OCC 3280716 HWZZZMVBQRURTR-ACCUITESSA-N 452.507 3.806 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1Cl 3339236 TWPBLCOPVVKDEJ-UHFFFAOYSA-N 473.982 3.650 0 40 JHAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1)c1ccco1 3536628 ONUWUDGOQTVYEL-UHFFFAOYSA-N 468.263 3.659 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2CC)cc1 6878354 KQPOGRNKTQGFDL-UHFFFAOYSA-N 470.551 3.793 0 40 JHAB C[C@@H](Sc1ncc(-c2ccccc2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8719805 LLIPGXOERHDYFB-QGZVFWFLSA-N 470.620 3.991 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)cc1 8825672 ICFXWOFQGLNMSA-QHCPKHFHSA-N 488.569 3.934 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1 8850654 SFMAVRQMPYXYGI-UHFFFAOYSA-N 498.586 3.785 0 40 JHAB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(I)cc3)c2C(N)=O)C1 8896674 IZMRCVSECUIFDT-VIFPVBQESA-N 499.399 3.703 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)cc12 8940058 LVPCPKXJIUTEPC-QHCPKHFHSA-N 453.568 3.650 0 40 JHAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCC(c2nc3ccccc3s2)CC1 9114139 MWAARNFFPDCPJT-IBGZPJMESA-N 485.631 3.773 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(F)c(Cl)c1 9227370 JWMWNGJDIKZVAK-UHFFFAOYSA-N 489.956 3.814 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2OC)cc1Br 9237821 OZHCGWVPSMHUGQ-QZTJIDSGSA-N 490.383 3.764 0 40 JHAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2n1 9254157 SWZWQXVLXNMUDG-UHFFFAOYSA-N 475.574 3.683 0 40 JHAB CC[C@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328848 UEULGJPGRCICLH-IBGZPJMESA-N 469.542 3.847 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9379338 OCMOTFYOOPBEJX-HXUWFJFHSA-N 461.653 3.798 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1N1CCCC1=O 9468910 KMILUZHRRVOQNV-UHFFFAOYSA-N 453.539 3.700 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2CC(C)C)cc1 9582942 MZVZIXISXHOTNT-UHFFFAOYSA-N 480.594 3.531 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCc3cc(=O)oc4c(C)c(O)ccc34)CC2)c(C)c1 9627079 UYBIHULMHKIYSE-UHFFFAOYSA-N 499.585 3.876 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1 9664435 YRMWVCYUHWBUDT-UHFFFAOYSA-N 474.366 3.523 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1 9708677 IEMNRSUSOCKPOH-UHFFFAOYSA-N 494.616 3.708 0 40 JHAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)c1ccc2c(c1)CCC2 9793070 QIMFRMHYUPJTOO-INIZCTEOSA-N 499.614 3.610 0 40 JHAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)c(OC)c1 10186814 JUUVXZAZZXHSMB-UHFFFAOYSA-N 493.632 3.928 0 40 JHAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 10187095 BCPDQLPIHWTLJW-INIZCTEOSA-N 497.067 3.513 0 40 JHAB CCCn1c(SCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)nc2ccc(C(F)(F)F)cc21 11021909 JVSPFOVQTYOOMN-SFHVURJKSA-N 478.496 3.837 0 40 JHAB COc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc1OC 11408364 HEDMFTITHVMTNU-UHFFFAOYSA-N 492.528 3.746 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)CC1 12534511 DVXLIZQMENMCFX-UHFFFAOYSA-N 496.677 3.732 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 12553880 ZZLHYXWYEVVQLJ-NRFANRHFSA-N 472.383 3.976 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC4CC4)c3)cc2)cc1 12599203 NNKKGMRWRNFJTB-UHFFFAOYSA-N 495.557 3.649 0 40 JHAB CCC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCCCC2)cc1 12712002 PVCOIOYSFDLCCH-UHFFFAOYSA-N 465.583 3.732 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 12793370 UOGJOLRGVBNOEV-QFIPXVFZSA-N 452.942 3.588 0 40 JHAB COc1ccccc1[C@H](CNC(=O)COc1ccc(F)cc1Br)N1CCCC1 12802203 CKUYYNSBYIBRIF-SFHVURJKSA-N 451.336 3.929 0 40 JHAB Cc1cc(Br)c(NC(=O)Cn2cnc3ccsc3c2=O)c(Br)c1 12912286 KUHFZXKVCYDUSK-UHFFFAOYSA-N 457.147 3.930 0 40 JHAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2ccc(Cl)cc2c1=O 13041944 NCYDTPIYVJCWHR-CYBMUJFWSA-N 458.971 3.924 0 40 JHAB Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 13608791 IRBFSEPEOZSIQE-UHFFFAOYSA-N 479.635 3.930 0 40 JHAB CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(Cl)cc1Cl 14199232 WLLPCGLWUDEGNG-GFCCVEGCSA-N 474.410 3.695 0 40 JHAB CCOc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N(CC)CC)c3)sc2c1 14826367 AFVDSFWSVIRVPX-UHFFFAOYSA-N 463.581 3.986 0 40 JHAB CC[C@@H](C)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 15397592 ZTWUOGDKPSMQFR-SGANQWHYSA-N 469.538 3.632 0 40 JHAB O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(NC(=O)C2CCCCC2)c1 15772004 YOGHDUZZQHLDQB-UHFFFAOYSA-N 452.536 3.904 0 40 JHAB O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1ccc(F)c(F)c1 16843118 ARJAYRZZGPVZNQ-UHFFFAOYSA-N 461.881 3.754 0 40 JHAB CSc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)c2ccc(C)cc2)cc1 19956859 JNXHIZCGDICLJT-MFKUBSTISA-N 497.598 3.761 0 40 JHAB CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005313 DWLAYRQMLNMHDK-QFIPXVFZSA-N 468.575 3.795 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cccc(Br)c2)c(C)c1 20013149 XPJKCEODRNUIQS-MRXNPFEDSA-N 453.402 3.872 0 40 JHAB COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 20352892 MBQWUXNLYOMSIF-UHFFFAOYSA-N 457.324 3.522 0 40 JHAB biogenic,in-vitro Cc1cccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)CC2)c1C 22246331 ACLNNBQAUYRJMJ-RUZDIDTESA-N 477.630 3.542 0 40 JHAB COc1ccc(CNC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253297 MNJTYGHUUCBPSE-UHFFFAOYSA-N 484.574 3.609 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCC(C)C)c2ccc(C)cc2)cc1Br 22278763 BSWKFKXJLXEBAD-UHFFFAOYSA-N 469.401 3.734 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccc(C)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697760 KNLKTSVFKDPLNC-SANMLTNESA-N 465.569 3.868 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)c(C)c1 22916248 IDNFDQGYUNNEJX-SFHVURJKSA-N 462.413 3.577 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(OCc3c(C)noc3C)cc2)N2CCOCC2)cc1 23908210 ZASSGLKWVIAWKO-VWLOTQADSA-N 465.550 3.682 0 40 JHAB CCC[C@H](CNC(=O)COC(=O)[C@H]1CCCN1c1ncccn1)c1ccc(Cl)cc1Cl 24829947 FGIWZKQRDXWWJI-DNVCBOLYSA-N 465.381 3.996 0 40 JHAB O=c1c(C(F)(F)F)cc(-c2ccccc2)nn1CN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 26232713 DDHVDRJFJKRYAA-LJQANCHMSA-N 477.508 3.576 0 40 JHAB CN1N=C(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)CCC1=O 27450372 XDONKYDZKUBYLS-HNNXBMFYSA-N 477.384 3.693 0 40 JHAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(CCC(N)=O)n1C1CC1)c1ccc(Cl)cc1Cl 28944562 CWZPGXCZJLXXIB-WDEREUQCSA-N 456.399 3.696 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC(N)=O)cc2)c(C)c1 32045926 UODKZVCZYHWDBV-UHFFFAOYSA-N 493.629 3.512 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21 32615299 ATTBRHNAPBFOQW-UHFFFAOYSA-N 467.576 3.829 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCCC4)sc32)c(OC)c1 32615318 XFRMOXVGNFUDNM-UHFFFAOYSA-N 497.602 3.838 0 40 JHAB CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(F)cc4)ccc32)c1-c1ccc(Cl)cc1 40395949 RNBKKJCNJGNAJL-UHFFFAOYSA-N 462.872 3.845 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399269 QJHDPOWUHNSTSV-MRXNPFEDSA-N 453.886 3.630 0 40 JHAB Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)Oc3ccccc32)cc1 41158071 YGGZIHLMCGPXCZ-SFHVURJKSA-N 452.532 3.989 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(F)cc(F)c3)nc3[nH]ncc3c2=O)cc1 51316496 ZLWOPJRKUSEUEZ-UHFFFAOYSA-N 457.462 3.517 0 40 JHAB COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57530782 MKVJHAXPZCSLBL-VWLOTQADSA-N 484.560 3.854 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1 59246148 ADAHRBCTXPWSFS-GRVBVBMHSA-N 496.588 3.944 0 40 JHAB CCn1c(SCC(=O)NCc2ccc3c(c2)OCCCO3)nnc1-c1ccc2c(c1)OCCCO2 64986901 GPCDWBQHFYLNLK-UHFFFAOYSA-N 496.589 3.696 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)NCCCc1ccccc1 67255415 YWQWWDXKAWQOFW-UHFFFAOYSA-N 467.982 3.586 0 40 JHAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(C3CCCCC3)CC1)c1ccccc12 67262627 ZNNNQNOEDQDDCC-UHFFFAOYSA-N 476.606 3.565 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)nc(O)c2C1 67291233 ATAQLJZRYJVOGG-UHFFFAOYSA-N 479.606 3.546 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)N(C)c3ccccc3)nc(O)c2C1 67291326 PVLJELCELBOSKL-UHFFFAOYSA-N 450.564 3.504 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67689632 MYKUQUSYPJEUKY-OAQYLSRUSA-N 475.376 3.597 0 40 JHAB CCN1CCN(c2ccc(NC(=O)NCc3cccc(CN4CCO[C@@H](C)C4)c3)cc2C)CC1 69972767 JWKFAYXXJQASGM-QFIPXVFZSA-N 465.642 3.679 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1OC 101295619 SBDTXVVOZVPKBC-KXYKCTRLSA-N 486.446 3.897 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@H]1CCCN12 103507581 AYRAODBRFZDFIE-QUIZSENMSA-N 451.526 3.685 0 40 JHAB COc1ccc(Oc2ccc(NC(=O)[C@@H](C)N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)cc2)cc1 222418643 SJXAFAXJGJLGNL-FJEJXDFSSA-N 458.514 3.868 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222473107 NVEPTPFMDOOGFH-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB C[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223167310 OCPSWRQNCMFRKS-CQSZACIVSA-N 451.386 3.581 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1I 223185579 PQXMESHPXLKNNM-LBPRGKRZSA-N 457.333 3.828 0 40 JHAB Cc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1C 223394208 VFPOQBCYZLHTHT-AWEZNQCLSA-N 480.999 3.806 0 40 JHAB C[C@H](C(=O)NCCOc1ccc(Cl)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224014149 JSDZKYXDLOHAPF-GFCCVEGCSA-N 465.786 3.997 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224839327 ITVSBNFMYLDAPE-KRWDZBQOSA-N 469.969 3.660 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225025796 KPAFUBDEVRGNGL-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CN(c1ccc(OCC(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cc1)S(C)(=O)=O 225346641 ARKVEYCWXNAREK-OAQYLSRUSA-N 458.580 3.804 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1Cl 225433941 GTUHJZVBIYNEIC-GFCCVEGCSA-N 457.727 3.784 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C)ccc2O1 225494823 ZBSIKAVFOGTRSZ-UUOWRZLLSA-N 466.559 3.837 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)C2)cc1 225527445 UWTKQZXDDJDVHJ-OAQYLSRUSA-N 469.607 3.661 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)C2CCCCC2)cc1OC 226012940 FNOOTPZIZLIQIW-UHFFFAOYSA-N 478.586 3.825 0 40 JHAB CCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)CCCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1 226086518 FOXBAFUITBYEIA-AYVPJYCDSA-N 455.576 3.843 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@H]3C[C@@H]21 257266309 MCKMTLNUULXFNV-JXLZZSSXSA-N 467.518 3.635 0 40 JHAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccccc1Cl 257296358 RCLSCSQVCJDWKG-UHFFFAOYSA-N 470.982 3.764 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)cc1 257345006 ZZOGKAGRPOYAQX-IBGZPJMESA-N 457.534 3.813 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1OC 408542862 AYMSIMXYPBYWJY-UHFFFAOYSA-N 466.559 3.727 0 40 JHAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 408596170 PQAXDRUDVNEPBW-MRXNPFEDSA-N 485.585 3.905 0 40 JHAB Cc1cccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408668139 UVOWAYLXVMDEEW-RKJDNMEJSA-N 494.547 3.757 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1 408669524 WJNVDHYNVXTZQJ-INIZCTEOSA-N 489.366 3.999 0 40 JHAB Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409054666 AXRKSJXLANIUCJ-BJKOFHAPSA-O 461.973 3.731 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409057141 IUXNOHFELOGZBF-SCXNTYLCSA-O 472.565 3.843 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1Br 409135881 SRHBXDRWZVNIBF-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 512281237 QRUDNVHKDDBWLE-QFIPXVFZSA-N 495.583 3.553 0 40 JHAB O=C(c1ccc(F)cc1F)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325164 UZWJGBZMHFNRLA-AWEZNQCLSA-N 484.894 3.514 0 40 JHAB Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl 1393698 CKJUHYBTUFSXCV-UHFFFAOYSA-N 461.754 3.679 0 40 JHAB COc1ccc(C(=O)NC(=S)NNc2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)cc1 2421336 OXPZWSNONLDBEY-UHFFFAOYSA-N 489.648 3.905 0 40 JHAB CSCC[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O 3378868 JFLAJTWZBQRVBY-SCLBCKFNSA-N 460.939 3.628 0 40 JHAB Cc1cc(C)c(C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c(C)c1 3404824 YBIBNPZKMMGSPK-RTRPANQVSA-N 464.971 3.569 0 40 JHAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4F)cc3)nc2s1 8607139 BJBRNYRFUJVZRL-UHFFFAOYSA-N 467.478 3.578 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccc(OC)cc3)c2)cc1 8686567 WSAYQCNCPPLYGM-UHFFFAOYSA-N 497.573 3.594 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1 8725727 IQHVDVVOYKOTLX-UHFFFAOYSA-N 482.514 3.672 0 40 JHAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8733769 FBAXWPKSZFKBEV-FQEVSTJZSA-N 459.593 3.693 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8751663 GUAOFLHMCPTZMP-IBGZPJMESA-N 476.982 3.873 0 40 JHAB O=C(Cc1csc(-c2cccnc2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8965524 XIFBDSVWWLHBGX-UHFFFAOYSA-N 456.593 3.951 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1 8987045 GELUQBUOPXXMHK-NRFANRHFSA-N 483.615 3.512 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)ccc2C)c(C)c1 9157148 RUSMITBHPPEGLZ-UHFFFAOYSA-N 476.558 3.830 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9236753 HOKGUDIMWXNSRH-DLBZAZTESA-N 478.347 3.895 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 9263774 NFYDBTVQOHNHER-YOEHRIQHSA-N 450.008 3.920 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)ccc21 9377990 BSHKTJCTGOSWKP-UHFFFAOYSA-N 470.591 3.547 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427776 BXVRQHMXHQINJA-UHFFFAOYSA-N 486.550 3.571 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(F)cc2)cc1 9439135 CIHQXWLORNVULF-UHFFFAOYSA-N 498.532 3.629 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)c1 9464620 UBRVWPDFIJMLBC-UHFFFAOYSA-N 483.590 3.634 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(-n2cnc3ccccc32)cc1 9470816 UNCUSCASOZBEGZ-UHFFFAOYSA-N 469.545 3.573 0 40 JHAB C[C@@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C)C(=O)N[C@H]1CCCc2ccccc21 9491503 RWQYVEXAJIXQFJ-XXBNENTESA-N 484.666 3.921 0 40 JHAB COc1cc(CN(C)C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)ccc1OCc1ccccc1 9578842 YJBBLDNCBIJOMI-UHFFFAOYSA-N 479.577 3.830 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)ccc1Cl 9634884 SQTIMGBPXAVBNT-CYBMUJFWSA-N 472.394 3.781 0 40 JHAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(F)cc1 9640567 NFCWPKXIEBWKTI-QRWLVFNGSA-N 468.554 3.739 0 40 JHAB O=c1[nH]c(CSc2nnnn2C2CCCC2)nc2c(Br)cc(Br)cc12 9730514 IZEFLRQPHKUEPX-UHFFFAOYSA-N 486.193 3.842 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(C)c(C)c2)c1 9749487 LKODJGKFAWNSTC-JOCHJYFZSA-N 471.623 3.608 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(NC3CC3)s2)c1 9831986 BMQIAHVOQXWDLG-UHFFFAOYSA-N 475.621 3.668 0 40 JHAB CCCOc1ccc2ccccc2c1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 9888789 MFOJZPHYRLQGBU-UHFFFAOYSA-N 482.602 3.922 0 40 JHAB CCCN(C(=O)CSc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@@H]1CCS(=O)(=O)C1 9953320 CHNWIIWVWZVZGZ-LJQANCHMSA-N 472.636 3.531 0 40 JHAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2)c1 9974310 ODMFBOCDIZFKCC-FGZHOGPDSA-N 461.470 3.778 0 40 JHAB CC(=O)Nc1cccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)c(C)c3)cc2)c1 10023926 PACHTKCZEHNVSU-UHFFFAOYSA-N 451.548 3.993 0 40 JHAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692502 ONPHQWUEFVEUSE-UHFFFAOYSA-N 471.406 3.860 0 40 JHAB COc1ccc(-c2nc(CC(=O)NCc3ccccc3CS(=O)(=O)NC(C)C)cs2)cc1 10707661 IBYPDOYYMVEPGQ-UHFFFAOYSA-N 473.620 3.505 0 40 JHAB CN(C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 11698609 CQQMXAHGZYBYNS-UHFFFAOYSA-N 478.526 3.966 0 40 JHAB O=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1)NCc1ccc(F)cc1 12080617 JYHZEEMACRDVBX-UHFFFAOYSA-N 466.947 3.757 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc(NC(=O)c2cccs2)c1OC 12541710 BACJPMJRGQQRQK-HUUCEWRRSA-N 460.552 3.679 0 40 JHAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 12598679 IJVJNLAKEATLIS-KTDANEOGSA-N 479.646 3.557 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1 12642889 HUQYFXJPRSPNEC-UHFFFAOYSA-N 487.029 3.614 0 40 JHAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2nnc3n2CCCCC3)cc1OC 12738836 WONWEZDZTUKPJK-UHFFFAOYSA-N 495.605 3.683 0 40 JHAB O=C(CCc1ncc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12755444 RUDJBAFOLRLLRY-UHFFFAOYSA-N 477.945 3.600 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 12758215 PVWYAJMILJAIFB-CCLHPLFOSA-N 473.529 3.595 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)c2cccc(Cl)c2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 12798715 CANHGZIOEHRENH-UHFFFAOYSA-N 485.327 3.914 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1 12901331 GXAFESMWJXMJQQ-INIZCTEOSA-N 476.558 3.836 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(Cc3nc4ccccc4s3)CC2)ccc1Br 12909509 IVNBOSYWNBOEOD-UHFFFAOYSA-N 466.426 3.874 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)NC(C)C)c1C 13038095 HDHQRLXOCCWXSG-INIZCTEOSA-N 474.579 3.853 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)CC1 13041768 BLJRVLXDWRNXCJ-PMACEKPBSA-N 455.624 3.624 0 40 JHAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@H]2CCCO2)cc1 13123821 JSUHWXVDLOVRGH-HXUWFJFHSA-N 481.578 3.909 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500073 HYDOSRUCGOKOCW-JOCHJYFZSA-N 480.613 3.981 0 40 JHAB CCOCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13506210 ZJHAGGNORBLBGU-DEOSSOPVSA-N 485.650 3.842 0 40 JHAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13677029 KSTGFXYHFOELCX-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB CCN(C(=O)[C@H](C)N(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1cccc2ccccc12 14094985 PLOJVPDZSKWZPO-RBBKRZOGSA-N 482.650 3.886 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 14129045 VTYNBBBYPWSXJN-UHFFFAOYSA-N 495.557 3.587 0 40 JHAB Cc1nn2c(nc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c3ccccc32)c1Cl 14236902 XOZPRQZOIFTVPA-UHFFFAOYSA-N 473.961 3.884 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccncc3)C2=S)cc1 15321343 XAAAORLMYVCJIP-QFIPXVFZSA-N 478.549 3.803 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]2[C@@H]2CCCN21 16009805 GOOWNQDUXVFLCS-GDNALLQQSA-N 479.964 3.651 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(-c3ccc(O)cc3)cc2)NC(=O)N[C@H]1c1ccco1 18407578 IQUQMBCBKIYSHF-QFIPXVFZSA-N 462.458 3.680 0 40 JHAB O=C(Oc1ccc(-c2ccnc3nc(N4CCOCC4)[nH]c(=O)c23)cc1)c1ccc(Cl)cc1 19819828 ABGHCIRKCOTKJE-UHFFFAOYSA-N 462.893 3.694 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1OC 20488623 ZEIHSXVMOKPOIH-UHFFFAOYSA-N 494.919 3.801 0 40 JHAB Fc1ccccc1[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928682 DEIBGSQYEIGYBL-DEOSSOPVSA-N 464.545 3.563 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)ccc2C)c1 23408445 JSWZEMGBRWCSIB-QFIPXVFZSA-N 499.658 3.969 0 40 JHAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CCCc2nc(-c3cccs3)no2)CC1 23704630 WTSYNVPJSYTIIL-UHFFFAOYSA-N 486.541 3.756 0 40 JHAB CC(=O)N(c1nc(COC(=O)c2nn(C)c(=O)c3ccccc23)cs1)c1ccccc1F 24852896 KCYAKCGVDADFKH-UHFFFAOYSA-N 452.467 3.571 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2cc(-c3ccccc3F)nc3onc(C)c23)c1 25128578 UZVCZLCWANHPLA-UHFFFAOYSA-N 482.537 3.662 0 40 JHAB CCc1ccccc1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21 32615606 KBIBJGLESTUKFL-UHFFFAOYSA-N 481.603 3.619 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2)C1 32824632 UJGNVWSIUJLBBF-GOSISDBHSA-N 466.969 3.786 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(-c3ccccc3)cn(C)c2c1=O 33273956 IDPKMQBDXZGSBX-UHFFFAOYSA-N 492.557 3.508 0 40 JHAB CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287492 RVVNSMCICXXLCR-UHFFFAOYSA-N 450.564 3.634 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)o2)cc1 36476313 QFTSPIVYWLHYOM-UHFFFAOYSA-N 450.514 3.505 0 40 JHAB CN(CCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1)Cc1ccccc1 37143264 MLZLJCSHHIPTSP-UHFFFAOYSA-N 483.659 3.747 0 40 JHAB COc1ccc(-c2cnn3c(C)c(C(=O)N4CCN(c5ccccc5)CC4)cnc23)cc1OC 38829693 YCGNBCPVHCOQIA-UHFFFAOYSA-N 457.534 3.684 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)C1 40388624 LSEYFDCQQXIBMS-WZRBSPASSA-N 464.353 3.624 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399360 ZENHYNYINGIKGA-AWEZNQCLSA-N 453.886 3.630 0 40 JHAB CN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc3c(c2)OCCCO3)=N1 57401559 RFMVWYYNKDWPKZ-UHFFFAOYSA-N 460.943 3.867 0 40 JHAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)NCc4ccccc4Br)c3)n2)c1 67289625 FIUUJWFSNHDXAR-UHFFFAOYSA-N 479.334 3.953 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1)c1ccc(F)cc1 67896513 DZBMRUNTAKBHCY-ISKFKSNPSA-N 452.457 3.678 0 40 JHAB biogenic,in-vitro C[C@@H](O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(=O)c1ccccc1 79442785 FLSCFYIUFWADFU-NSYGIPOTSA-N 459.498 3.701 0 40 JHAB COCCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(S(C)(=O)=O)ccc21 100872869 CKJRPORGULFTHN-VHXPQNKSSA-N 470.572 3.656 0 40 JHAB CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccccc1I)n2C 100878871 FVVQODHIEIJONN-CZIZESTLSA-N 466.300 3.762 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222570065 JCQREKCISPOLQF-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB C[C@H](NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222703322 QEJOHMMFMKILCK-SFHVURJKSA-N 482.558 3.894 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c2ccccc2O1 223273256 RDNYXIBKNRUOLX-IBGZPJMESA-N 476.595 3.669 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224130797 VUYQGWCXHRFPHZ-XMMPIXPASA-N 499.677 3.936 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224199908 KYTSWDKLPHZZAQ-QFIPXVFZSA-N 487.666 3.731 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCOCC1 224324226 GACRHZFAIQHEEN-UHFFFAOYSA-N 492.663 3.536 0 40 JHAB Cc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3)s1)CC(C)(C)O2 224645054 XXMNSHPFGLOZCE-INIZCTEOSA-N 458.565 3.680 0 40 JHAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1 224758829 WJMSRBUFYZRYLW-UHFFFAOYSA-N 496.585 3.753 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225193546 LMVVMDHVWBPYTR-FQEVSTJZSA-N 491.629 3.706 0 40 JHAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1OC(C)C 225551449 OBBNRGHBJOGFGA-SFHVURJKSA-N 481.014 3.853 0 40 JHAB CN(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)S(=O)(=O)c1ccccc1 225868755 IZSHJLUWNYTMSL-UHFFFAOYSA-N 462.622 3.870 0 40 JHAB CCc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)N2CCOCC2)cc1 230021186 UZGYXLOLRQBFBZ-KSNOWIBYSA-N 498.373 3.762 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644616 AEWXBBCFNNIHHG-BILGYAHESA-N 466.509 3.580 0 40 JHAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)c2ccccc2Cn2cncn2)n1 257225663 FHFPUQHRNMRMSQ-QHCPKHFHSA-N 497.559 3.683 0 40 JHAB COc1cccc(C(=O)N2CCCC[C@H]3CN(CC(=O)Nc4ccnn4C4CCCC4)C[C@H]32)c1OC 257308518 TWZRQXCIFAKQGX-SIKLNZKXSA-N 495.624 3.581 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 260731034 CAJDIGHKVURVHW-HOTGVXAUSA-N 463.397 3.828 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl 260899956 RBPCXWFCNXHUDN-GOSISDBHSA-N 494.057 3.805 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)cc1 408541448 AWDFMCFGYPGBMA-UHFFFAOYSA-N 477.340 3.847 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(c2ccccc2F)CC1 408554012 BBSCZAQVFDNYDX-JOCHJYFZSA-N 481.593 3.728 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1Cl 408590842 IHQMBEJBUJWWGO-VIZOYTHASA-N 451.262 3.558 0 40 JHAB 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)c1cccs1 408651132 MZTCUDGEJZONEF-OVXKCMKSSA-N 466.946 3.695 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)c1 408923208 AQIYLCNIFGRDTA-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 409167886 JTSNUCHMYFHYQW-GOSISDBHSA-N 481.622 3.809 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1C 409316728 MYEMTQIKYYKRCE-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB CN(C(=O)c1cc(COc2ccccc2F)on1)[C@@H]1CCC[C@@H](Oc2cccc(F)c2)[C@@H]1O 585271859 DQHVSFKXDZWIOH-YMPZKCBVSA-N 458.461 3.965 0 40 JHAB CO[C@H]1C[C@@H](O[C@H]2C=C3C=CC4=C5O[C@H]6CO[C@@]7(C)OC[C@]5(CC[C@H]4[C@]3(C)CC2)[C@@H]67)O[C@@H](C)[C@@H]1O 1077996661 KNFHQIUXHMJLPI-WTQNATCLSA-N 486.605 3.621 0 40 JHAB biogenic COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccc(F)cc1)C3 1570009221 IFSYYEGWQCBGLX-UHFFFAOYSA-N 499.589 3.595 0 40 JHAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCCC3)n2Cc2ccco2)n1 906968 MQKCIARCMAACDU-UHFFFAOYSA-N 458.613 3.723 0 40 JHAB COc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1OC 1373640 VRUDUKFHQQSQCW-UHFFFAOYSA-N 496.571 3.783 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376187 LYZJDIAHDCFWLY-SANMLTNESA-N 480.528 3.506 0 40 JHAB CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)ccc12 2123258 QZEZKXQCQCKLAK-IBGZPJMESA-N 455.532 3.545 0 40 JHAB biogenic COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(Cl)cc4)c(=S)[nH]c1=O)N(C)CC3)OCO2 2152571 YCCMLVYKIKKETK-QGZVFWFLSA-N 473.938 3.569 0 40 JHAB biogenic CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1C 3242146 XMFHJRCVAAHHDR-UHFFFAOYSA-N 455.513 3.863 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc(OC)c(OC)c3)n2C(C)C)cc1 3440933 GMVNBOIKUSSORV-UHFFFAOYSA-N 456.568 3.960 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnnn1-c1ccc(OC)cc1 3501631 UOEKOXQNGSNCPZ-UHFFFAOYSA-N 475.596 3.838 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 6408722 JWKDQUHGOPTCAI-VWLOTQADSA-N 472.593 3.514 0 40 JHAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1 8851586 WGURKVGVZYWMKC-UHFFFAOYSA-N 471.560 3.835 0 40 JHAB CCc1ccc2c(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)coc2c1 8861363 RZXYHXGTYCMDOJ-UHFFFAOYSA-N 462.955 3.851 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 9193500 CETFUROXJRMOFR-QFIPXVFZSA-N 457.596 3.563 0 40 JHAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303318 BEIWUFYWRCKQNV-OAHLLOKOSA-N 458.613 3.729 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)CC1 9337268 SUTFXUPTQJWCJD-JOCHJYFZSA-N 488.613 3.928 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 9454465 MJFZNTXAAHLBCM-DEOSSOPVSA-N 483.634 3.642 0 40 JHAB Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1 9465635 TVWZGEFSJZAHHT-UHFFFAOYSA-N 491.919 3.642 0 40 JHAB Cc1cc(N2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)nc(C(C)C)n1 9481502 YGZYWIOXLVHAFR-UHFFFAOYSA-N 459.579 3.938 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C)cc1 9532492 DYEVSAGZTODLHZ-AWEZNQCLSA-N 494.042 3.942 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(NC[C@H]2CCCO2)s1)c1ccc(Br)cc1 9548608 PHBSBZAEAZNSND-BXUZGUMPSA-N 457.419 3.861 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1)c1ccccc1 9601419 YUKKBOCKBXMUPG-UHFFFAOYSA-N 451.567 3.800 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)O[C@@H](C)C2 9713720 VNAZTCNXKWOYQT-IBGZPJMESA-N 499.567 3.521 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(OCc2ccccc2)c1 9716081 SYOJQQAOWMNXRI-UHFFFAOYSA-N 459.546 3.813 0 40 JHAB COc1cccc(N2CCN(C(=O)Cc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)c1 9728073 LNDPSSJXSONOPQ-UHFFFAOYSA-N 483.565 3.526 0 40 JHAB CC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1-c1ccccc1 9729799 QVASGAQKCCRHAK-MRXNPFEDSA-N 463.515 3.776 0 40 JHAB O=C1Cc2cc(C(=O)CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)ccc2N1 9875222 IPDQNJDLAROEMZ-UHFFFAOYSA-N 453.955 3.991 0 40 JHAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccccc1 9878342 MERACEJLUAHYJT-UHFFFAOYSA-N 469.914 3.660 0 40 JHAB O=C1COc2ccc(C(=O)COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)cc2N1 9884119 KKZLYKVACCBNTF-UHFFFAOYSA-N 490.855 3.511 0 40 JHAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)cc(=O)oc2c1 10602860 FSTPWGYZFHVZHW-UHFFFAOYSA-N 453.472 3.530 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 10672934 RMHPEVPTIGTHGW-UHFFFAOYSA-N 457.324 3.996 0 40 JHAB Cc1c(C(=O)Nc2cccc(-n3cnnn3)c2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 12274446 KYALZUJOHWMQMB-UHFFFAOYSA-N 463.461 3.612 0 40 JHAB O=C(COc1ccc2cc(Br)ccc2c1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 12593200 VYQXNECOCUASOR-IBGZPJMESA-N 466.397 3.939 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(OC)c2)ccc1F 12605631 QGZFUGPYJOBJGZ-UHFFFAOYSA-N 460.483 3.905 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCCC(=O)NC4CCCCC4)nnc23)cc1 12645597 SDSUKFGLJZXMOE-UHFFFAOYSA-N 477.590 3.973 0 40 JHAB O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12811162 RXHVNEVYSNGLAS-UHFFFAOYSA-N 494.798 3.797 0 40 JHAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccc(C)cc3)c2)CC1 13013918 MFTLXNRNSWKCEX-UHFFFAOYSA-N 491.613 3.695 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCC5)CC2)cc1 13040032 MFRXTPFKOKYQJR-UHFFFAOYSA-N 456.637 3.952 0 40 JHAB CCc1cccc(CC)c1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13060926 NUJGLXBULSLXKC-UHFFFAOYSA-N 483.556 3.775 0 40 JHAB CC(C)CN(C(=O)COc1ccc2cc(Br)ccc2c1)[C@@H]1CCS(=O)(=O)C1 13061120 XPJIKPALGIXJCT-GOSISDBHSA-N 454.386 3.653 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1 13128376 YBKNGJSJJVYECY-UHFFFAOYSA-N 489.550 3.554 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)C1=O 13163863 VAKBCOOBMWBTHU-HHHXNRCGSA-N 490.991 3.605 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 13164573 AZYUYVCHCSWXSR-QWDXWUACSA-N 467.635 3.721 0 40 JHAB CCC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13499380 DPGANTXULKBCPL-VWLOTQADSA-N 490.608 3.756 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508897 LVNWZBKXLORDEH-MHZLTWQESA-N 485.588 3.894 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688554 UPVSGHXRQFRESX-UHFFFAOYSA-N 478.014 3.861 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc4nccnc4c3)C2)cc1 13720853 SRBDWLZRSPOUPO-NRFANRHFSA-N 461.503 3.586 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 14125729 YXXJELZKNRFCON-UHFFFAOYSA-N 481.412 3.905 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)nnc1-c1cccnc1 14157430 RPFBHRQEHFVPQZ-MRXNPFEDSA-N 450.593 3.985 0 40 JHAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(I)cc3)n2)cc1OC 15423123 WEAAKFXCCPVBND-UHFFFAOYSA-N 479.274 3.930 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3ccc(OC)c(OC)c3)=NO[C@]23C(=O)Nc2ccccc23)cc1 15971570 YIHABMRHDDYRBG-NVQXNPDNSA-N 458.470 3.793 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc21 16560528 CZCWDYPSOXSCLE-AWEZNQCLSA-N 451.454 3.532 0 40 JHAB C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C12CC3CC(CC(C3)C1)C2 19077144 RGMUHFPTBZCDSR-HNVJMHORSA-N 488.679 3.956 0 40 JHAB Cc1nc(COc2ccc(C(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)cc2)cs1 19366048 RMQACOOKRRSFPF-JOCHJYFZSA-N 452.532 3.787 0 40 JHAB CCCn1c(=N)n(CCOCCOCCn2c(=N)n(CCC)c3ccccc32)c2ccccc21 19901285 SGQFOHYMYJZIPO-UHFFFAOYSA-N 464.614 3.711 0 40 JHAB CCN(CC(=O)N[C@H](C)c1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(C)c1 19929990 LDWSGFCLNOKWDT-OAHLLOKOSA-N 469.401 3.654 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1OC 20005112 GBVQYDFNEIIEBC-QFIPXVFZSA-N 472.607 3.600 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1C 20015132 AQOWQGBOHHGNGW-HNNXBMFYSA-N 469.401 3.654 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)ccc1Cl 20455750 CNJXVZZUYIESIX-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(C)cc1 20674550 UBHTVSSEGBNXJY-NHCUHLMSSA-N 488.510 3.542 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)NC2CCCCC2)cc1 21267082 JBJBQYUQFYQMCZ-FDFHNCONSA-N 456.587 3.568 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 21586986 FMLPKNKHUSOHEA-FQEVSTJZSA-N 465.535 3.627 0 40 JHAB Cc1cccc(N2CCN(c3nccnc3SCC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1C 21657059 XHOPVMDQHLZYPQ-UHFFFAOYSA-N 491.617 3.922 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232688 IGEDFUOBVATORV-UHFFFAOYSA-N 486.521 3.596 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCc2ccccc2C)c1OC 22652136 KOTSNGDARHQFBI-UHFFFAOYSA-N 458.511 3.882 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(Cc2csc3ccccc23)CC1 22916349 YONJAYFRZIGQIU-UHFFFAOYSA-N 452.580 3.625 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)c2ccccc2)cc1 22933348 UGPHPSSHWQYYKO-LJAQVGFWSA-N 489.616 3.736 0 40 JHAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C)c1 25191586 KYMSXSJTCCRADA-KRWDZBQOSA-N 486.590 3.638 0 40 JHAB O=C(CN1C(=O)CSc2ccccc21)Nc1ccnn1Cc1ccc(Br)cc1 26790909 BEJNWWBYFFEYOE-UHFFFAOYSA-N 457.353 3.771 0 40 JHAB O=C(/C=C/c1cnn(-c2ccccc2)n1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 31691068 YNDRNQMQZISYPE-VOTSOKGWSA-N 462.863 3.697 0 40 JHAB O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cccc(-n2cnnn2)c1 32622273 SXOLSBBXHWGHEZ-UHFFFAOYSA-N 458.547 3.785 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2c(-c3ccccc3)nc3ccc(C)cn23)c1 32788832 MQCGTPMPGFCYCY-UHFFFAOYSA-N 450.564 3.550 0 40 JHAB CC(C)c1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1C 34735629 LOVIURTYOBCDKD-UHFFFAOYSA-N 455.559 3.781 0 40 JHAB Cc1ccc(N(CCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)S(=O)(=O)c2ccccc2)cc1 36390545 GWOHWYDFOLKRTN-SFHVURJKSA-N 479.558 3.939 0 40 JHAB CCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)c1 37143555 LTOBPHTWCDMFKO-UHFFFAOYSA-N 455.512 3.569 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(F)(F)F)c1 39995658 SRQNHKKZYAXZHL-LJQANCHMSA-N 490.475 3.661 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[nH]c(=O)c32)cc1 40400419 NDHDPEKQNLZFCT-LJQANCHMSA-N 489.532 3.843 0 40 JHAB CCOc1cccc(-c2noc(Cn3c(=O)n(Cc4ccc(OC)cc4)c(=O)c4sccc43)n2)c1 48986388 KRDZVVOEGTWWIT-UHFFFAOYSA-N 490.541 3.779 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643349 PRHYWLVOKUOTBR-UHFFFAOYSA-N 488.523 3.896 0 40 JHAB COc1ccc(CCNC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)cc1OC 67260915 GWRZVRZYZRTEFO-UHFFFAOYSA-N 474.561 3.546 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)c(OC)c1 71327044 CBENLEHISLKTIK-UHFFFAOYSA-N 488.342 3.566 0 40 JHAB O=C(CN1C(=O)[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 101064840 GZNFJSDGERIDDW-MISYRCLQSA-N 484.346 3.744 0 40 JHAB O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 108858503 YMNROANXGIHCTN-ULQDDVLXSA-N 469.003 3.823 0 40 JHAB C[C@H](NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C)c1ccccc1 109039038 GIONOBIKGHLEGK-LSDHHAIUSA-N 457.987 3.929 0 40 JHAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 216366982 BNOLNKYDLGHWDI-JOCHJYFZSA-N 484.574 3.665 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222426273 SIVKTLHRZSPUOS-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)c3ccc(F)cc3)CC2)cc1Cl 222602653 BEBLCZFCQSWUOM-UHFFFAOYSA-N 454.951 3.942 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222803597 RIPBSZWLYHRHDS-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(OC)c(C)c1 223090794 JRIUTSPONMWYDR-QGZVFWFLSA-N 460.581 3.845 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1C 223495283 JZEYUVCXWXMDHY-OAQYLSRUSA-N 450.626 3.598 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccccc1C(C)C)S(C)(=O)=O 223770152 YYHMHQMCCLRFSQ-INIZCTEOSA-N 469.003 3.822 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223801378 UKPTYRGYQCQLHU-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CC(C)(C)c1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 224559553 SLVWYGZAIIZZCU-UHFFFAOYSA-N 458.624 3.615 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224623035 ZLCQLJCWDNAKGS-IBGZPJMESA-N 494.057 3.665 0 40 JHAB COc1cc(N(CCCC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)cc1Cl 224916113 ATQVZXFUOXODLG-UHFFFAOYSA-N 489.421 3.916 0 40 JHAB COc1cccc(N(CCCC(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)S(C)(=O)=O)c1 225427473 PGVBOXMUQFIVEM-OAQYLSRUSA-N 460.596 3.968 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2F)cc1 226009765 JCMUXKFQMJRUDI-UHFFFAOYSA-N 470.566 3.726 0 40 JHAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)ccc1Cl 257229733 FZHAKKOHUWDAFF-UHFFFAOYSA-N 472.941 3.652 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@H]3CCCN3C(=O)CCn3cnc4ccccc43)ccnc12 257259338 KXWBGNRYRYITMB-JOCHJYFZSA-N 471.565 3.505 0 40 JHAB CC(C)(C)OC(=O)N1[C@@H](CNC(=O)c2cccc3c2OCCO3)C[C@@]2(C)[C@@H](O)CCCC[C@@H]12 257270504 MUMRAJMXSMSDQT-LZISPXOZSA-N 460.571 3.507 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3nccs3)C2)ccc1Cl 257298798 RNHXRKOULFAYKS-XMMPIXPASA-N 477.074 3.930 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCCN(CC(=O)N(CC(=O)O)c4ccccc4)[C@H]3C[C@@H]21 257324946 WQWIBUUSMLFSJU-IBVSPSLBSA-N 464.562 3.886 0 40 JHAB Cc1cccc(N(CCCC(=O)NCCCN2c3ccccc3C[C@H]2C)S(C)(=O)=O)c1C 260772787 WMNGGQWBGUSQOX-HXUWFJFHSA-N 457.640 3.807 0 40 JHAB Cc1ccccc1OC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801531 AXEIKASHGPRQPI-ROUUACIJSA-N 450.988 3.633 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1 408594731 QKTSBRARECTRTE-MRXNPFEDSA-N 487.405 3.801 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1 408601962 COCYRLUDIWLHBM-KRWDZBQOSA-N 462.568 3.656 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)OC)C2)cc1Cl 408616564 AGULXBCSHIIVLD-OAHLLOKOSA-N 480.970 3.565 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408640202 IBTOMOWTTPVWJD-BAJOOJPFSA-N 458.514 3.657 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1 408666806 SOPHVOMOBAPHJJ-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB COc1cccc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c1O[C@H](C)C(=O)O 409239310 MQFFMGIPGJULQJ-WIWNTQSISA-N 465.289 3.947 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCn1cccn1 585272197 QOBSELYPANNPNF-UHFFFAOYSA-N 465.594 3.993 0 40 JHAB Cn1c(CNC(=O)CN2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21 585272449 IUXXDIVMSHGGAR-DEOSSOPVSA-N 491.419 3.792 0 40 JHAB CCOc1cccc2c1OCCOCCN(C(=O)c1cc(C3CC3)nn1CC)C[C@@H]1CCCN1C2 643567614 LTMYWVPVCPYSEI-QFIPXVFZSA-N 482.625 3.695 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)cc1 1637666299 MQFXQPVEOVYZBT-VQTJNVASSA-N 465.413 3.803 0 40 JHAB CC(=O)c1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2ccco2)c1 931213 SDFNPFCYHLQXOL-DEOSSOPVSA-N 454.486 3.977 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccccc2)C1=O)N1CCN(c2ccccc2)CC1 1406194 DXVKHALTRNCTFR-PTGBLXJZSA-N 472.570 3.862 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2265423 NOLBHAQOAWLKLM-OAQYLSRUSA-N 469.559 3.951 0 40 JHAB CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 2375607 AQZYTFMKXHBPAL-NRFANRHFSA-N 455.532 3.643 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)NCc1ccc(Cl)cc1 3290416 XTWKJFOAXRKULD-UHFFFAOYSA-N 498.988 3.955 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)cc1 3372815 OYENLWBQMWULSJ-UHFFFAOYSA-N 465.531 3.686 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1 3624381 PXTCPMHSTHJHBQ-UHFFFAOYSA-N 486.453 3.521 0 40 JHAB CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1 6198581 JIJKECMEQZBZEF-UHFFFAOYSA-N 458.971 3.671 0 40 JHAB O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc(Br)cc1 8405625 DYAWEAMPTTTYSS-UJKMTWAASA-N 473.326 3.986 0 40 JHAB Cc1nn(CC(=O)c2cc(C)n(Cc3ccco3)c2C)c(C)c1S(=O)(=O)N1CCCCC1 8745955 OSXUJFYYRGOGJU-UHFFFAOYSA-N 458.584 3.617 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)CNC(=O)c1ccccc1 8766397 GWDHKVJYHJASBV-UHFFFAOYSA-N 466.515 3.504 0 40 JHAB COc1ccc(OC)c([C@@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)c1 8834483 FYZPBDSJLGSEEF-KRWDZBQOSA-N 491.372 3.745 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)C[C@H](C)O1 8879906 OVNSGDQFVLNNSP-GJZGRUSLSA-N 469.588 3.765 0 40 JHAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]c(=O)c12 8943354 RELBPQUJKGHWJI-CQSZACIVSA-N 488.635 3.551 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)c(C)c3)nn12 9064574 VSMPHESPKDYDPK-UHFFFAOYSA-N 452.565 3.616 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)c1C 9120525 KYBIWKCYBZTDHH-XOVSCCBYSA-N 451.422 3.856 0 40 JHAB CCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)nc(CCn2ccccc2=O)n3C)cc1 9410835 MTYBYDFOQINBKJ-UHFFFAOYSA-N 457.534 3.969 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccccc2)cc1 9668996 GVXSBQRCZFSGGW-UHFFFAOYSA-N 452.565 3.757 0 40 JHAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Br)cc1 9703797 BKVPEPWTZZHIJU-UHFFFAOYSA-N 450.292 3.590 0 40 JHAB Cc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12 9708001 CAJIVGBIMWTSLQ-UHFFFAOYSA-N 452.001 3.870 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(Cl)cc1C 9761624 QLYHVENPDRSDAK-UHFFFAOYSA-N 480.901 3.586 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(OC)cc4)CC3)C2=O)cc1 9933899 WBSPKXSSWKJGHI-XMMPIXPASA-N 464.562 3.849 0 40 JHAB CCOc1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)ccc1OCC(=O)N1CCOCC1 9948781 NLIJDZMIWHEYTJ-QGZVFWFLSA-N 452.507 3.560 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)COc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9952365 MIAXZMWPNIHJAM-UHFFFAOYSA-N 456.502 3.754 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 10109499 WFDRCYWPCWPELT-DFHRPNOPSA-N 485.540 3.742 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1 10444913 BMTLLWADERMCTM-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COc1ccc(-c2n[nH]cc2C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1 11555894 AXWFGGQBCPXIAA-UHFFFAOYSA-N 457.328 3.867 0 40 JHAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 12377075 KVPFIAMBYBHYIQ-UHFFFAOYSA-N 462.859 3.867 0 40 JHAB CCn1c(/C(Cl)=C/c2cc(OC)cc(OC)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12578219 KEYDIFISKKEPMX-MOSHPQCFSA-N 491.997 3.831 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4cccc(C)c4)CC3)cc2)cc1 12616256 TZCPPEPVAODAMY-UHFFFAOYSA-N 491.613 3.639 0 40 JHAB O=C1CC2(CCCCC2)Oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc21 12897661 MFEFIUDGZBAJDC-RBUKOAKNSA-N 462.546 3.541 0 40 JHAB biogenic CCCOc1c(Br)cc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1OC 12910902 LCVPGJMZBPFNEQ-UHFFFAOYSA-N 460.328 3.755 0 40 JHAB COc1cc2c(cc1/C=C/C(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)O[C@@H](C)C2 12991342 DFQARSFEDLQTJK-GIZXNFQBSA-N 464.518 3.638 0 40 JHAB CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2Br)C1=O 13040815 JGJONVVFVPTXPY-QGZVFWFLSA-N 475.181 3.897 0 40 JHAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(Oc3cccc(NC(C)=O)c3)c2c1C 13071312 GTWBGMQPNVEZOR-UHFFFAOYSA-N 470.551 3.759 0 40 JHAB CN(CC(=O)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)S(=O)(=O)/C=C/c1ccccc1 13102397 VKBAQKCNGXGDBT-VAWYXSNFSA-N 477.999 3.621 0 40 JHAB Cc1oc2cc(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1c(F)cccc1Cl 13117339 OEBJWEQYJXRKDM-AWEZNQCLSA-N 493.940 3.585 0 40 JHAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 13505493 HQKRBNMWOLTNQW-AREMUKBSSA-N 454.578 3.836 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)cc1 13507094 PTNLBMMDKZFWNZ-XMMPIXPASA-N 469.582 3.693 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1cccc(O)c1)OCC3(C)C 13572955 SPRKKLGJXHZTHK-JOCHJYFZSA-N 465.937 3.919 0 40 JHAB O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1ccc(I)cc1 14152565 KNBVJHUCTVCFDL-UHFFFAOYSA-N 450.305 3.731 0 40 JHAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 14238027 UCWXHOXJJWTEBF-SFHVURJKSA-N 480.590 3.684 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1ccc(-n2cncn2)nc1 14250977 KRJWWHMETDWHRU-OAHLLOKOSA-N 491.529 3.752 0 40 JHAB COc1ccc(N(CC(=O)N2CCc3sccc3C2)S(=O)(=O)c2ccc(C)cc2)cc1 14311985 NYRKXVPYBCJSLW-UHFFFAOYSA-N 456.589 3.845 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 16032873 QVKSWUITARWNBB-IYCJUYGXSA-N 457.555 3.518 0 40 JHAB biogenic COc1ccc(N(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 16694950 YOQPTOMPUILXKN-UHFFFAOYSA-N 471.284 3.876 0 40 JHAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)nc2c1 17010411 GCHRGAQIOJXPTE-QGZVFWFLSA-N 459.593 3.965 0 40 JHAB COc1ccc2cc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)c(C)nc2c1 17912308 NIPIPPMHXZNSTK-UHFFFAOYSA-N 489.963 3.714 0 40 JHAB O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCN(Cc2c(F)cccc2Cl)CC1 18122500 LKAPCJDBGABQSG-UHFFFAOYSA-N 481.911 3.826 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 18146901 FYHDOQAXUMTWDP-HOTGVXAUSA-N 478.014 3.684 0 40 JHAB COc1ccc(-c2nc(C(=O)NCc3ccccc3CN3CCOCC3)cs2)cc1OC 18214196 JRJNKDRYCBGNAY-UHFFFAOYSA-N 453.564 3.590 0 40 JHAB Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19793635 UQPKMYHUGYXMLE-UHFFFAOYSA-N 463.578 3.918 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 20237107 UCJLCDZARFVFPW-UHFFFAOYSA-N 470.547 3.688 0 40 JHAB CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466887 MQXUPDCAFWQDTF-RAMVYFITSA-N 458.643 3.878 0 40 JHAB biogenic,in-vitro CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 21677597 VXRPTOGCWOOAKS-GOTSBHOMSA-N 465.594 3.621 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccccc2Cl)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697942 RGHQQSYCZUWURB-XMMPIXPASA-N 496.995 3.823 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3[nH]c4c(c3C)C(=O)CCC4)ccc2OC)cc1 22739985 UTLYUXYSIAIJEA-UHFFFAOYSA-N 483.546 3.912 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1C 22789114 JEDSBAYRSRCQAC-GDLZYMKVSA-N 468.601 3.874 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCc1ccccc1CN(C)C 24084762 IKVAUMGVYXGGTR-UHFFFAOYSA-N 455.555 3.927 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1)[C@@H]1CCCO1 25847943 VPKOUQMVYCNQJM-IBGZPJMESA-N 462.472 3.570 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1OC 26786557 DRZFCYNQDRWUKY-PXLXIMEGSA-N 453.564 3.828 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 27496811 WOQHDLROTFOYQO-YADHBBJMSA-N 461.628 3.624 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C2(CCCCC2)O1 27739395 NOTPNGLACYYGQH-QHCPKHFHSA-N 479.552 3.993 0 40 JHAB NC(=O)C1CCN(C(=O)COc2nc(CN3CCCCC3)nc3scc(-c4cccs4)c23)CC1 28616786 DRNUSSOGXJHNKR-UHFFFAOYSA-N 499.662 3.508 0 40 JHAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)c1ccc(Cn2cncn2)cc1 29699591 FYQXUACXIQFRDZ-UHFFFAOYSA-N 483.937 3.739 0 40 JHAB COc1c(C)cnc(CN2CCN([C@H](C(=O)O)c3c[nH]c4ccc(Br)cc34)CC2)c1C 31810040 CJPKKFDFBDOGIK-NRFANRHFSA-N 487.398 3.894 0 40 JHAB COC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)sc2c1CCCC2 32716528 QYOXKTIWANTCOJ-UHFFFAOYSA-N 456.973 3.570 0 40 JHAB COc1ccc(C(=O)OCc2ccc(-n3nc(C)cc3C)cc2)cc1S(=O)(=O)N1CCCC1 32741305 JNWHZGPFEHFOJQ-UHFFFAOYSA-N 469.563 3.639 0 40 JHAB C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1 32830518 BPVHDVJOKNOVNS-IBGZPJMESA-N 483.613 3.513 0 40 JHAB CCCCc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 32910566 FMHFIHIIGHHIOV-OALUTQOASA-N 484.622 3.816 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c(C)n1C 35375467 UUECSHORRGTDEB-UHFFFAOYSA-N 462.474 3.761 0 40 JHAB COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)cc(=O)oc2c1 40157950 DNQZSMGZYHCEPV-UHFFFAOYSA-N 470.547 3.548 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(F)c(Cl)c5)no4)ncn3n2)cc1 48986265 VTMCOMAAHSQCRZ-UHFFFAOYSA-N 466.860 3.848 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643256 IITNCHHEFVYQLH-UHFFFAOYSA-N 469.524 3.608 0 40 JHAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)CC1 58157834 RNEYAZKZZXXBLU-AWEZNQCLSA-N 475.952 3.835 0 40 JHAB Cn1ccnc1SCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)oc2ccccc12 62569642 UCBCROIGHCUPML-UHFFFAOYSA-N 496.614 3.605 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1OC)C2 67291315 QLSGXTFXOQEVOJ-UHFFFAOYSA-N 480.590 3.879 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1OC 101196335 XECLYMOVOSKJBZ-BBTUJRGHSA-N 458.580 3.512 0 40 JHAB CCOC(=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 102077913 VSCLKHKOGHPCTC-GNWGRXFHSA-N 456.498 3.673 0 40 JHAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102766509 TVBOVCNRTANOIX-DSNGMDLFSA-N 490.512 3.772 0 40 JHAB COC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccn3)c(OC)c2)C1=O 205748404 OWWUQSVZTQDZKJ-CXUHLZMHSA-N 493.335 3.641 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)c1 222694623 HUVOVPDACWMUPB-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCC(C)CC1 222912542 KPJMMRZUNUUGOO-UHFFFAOYSA-N 484.669 3.968 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223801887 NZFGXLNCIRPFOF-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224045386 MDEVETGTHYZNOW-XMMPIXPASA-N 487.666 3.527 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 224584314 RPYXFZNCBOTKQL-DEOSSOPVSA-N 477.605 3.951 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(CN4CCCCC4)c3)C2)cc1 224704295 AHJLHLXAPVGDPK-XMMPIXPASA-N 469.651 3.698 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(OC)c3)cc2)S(C)(=O)=O)cc1 224704962 BBMLRFYVEPCBRK-UHFFFAOYSA-N 498.601 3.869 0 40 JHAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)s2)cc1 224804895 QUIIXAYTNDNIJJ-UHFFFAOYSA-N 490.582 3.533 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(OC)c2OC)cc1OC 225046251 RLTNTYXHFHAEQV-UHFFFAOYSA-N 464.518 3.946 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)COc3ccc(I)cc3)ccc21 225113403 QFENJEFDYLHGDO-UHFFFAOYSA-N 454.289 3.705 0 40 JHAB CCOc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OCC 225312140 VCHYWWHMTMFCBZ-HNNXBMFYSA-N 490.607 3.936 0 40 JHAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225587993 SBCDUHXVRVUEBV-XZOQPEGZSA-N 467.570 3.670 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)COc2ccccc2C)cc1OC 225796429 ALQJKYXJOXELHK-AFDUHFSSSA-N 464.518 3.960 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4C)n3)C2)CC1 257229711 FZFFKTFZMCVQMV-FQEVSTJZSA-N 466.582 3.558 0 40 JHAB CCS(=O)(=O)N1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 257246386 ITXLLXRKGLXUTM-JOCHJYFZSA-N 457.036 3.862 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(Cc4ccc(OCC(=O)O)cc4)C[C@H]3C[C@@H]21 257268462 MLTXCQGNGLZQHE-HLPIXKIESA-N 453.535 3.995 0 40 JHAB Cc1cncc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)c1 257286093 PKESYYGYBMKEOW-UHFFFAOYSA-N 471.985 3.594 0 40 JHAB CN(CCc1ccccn1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)c(Cl)c2)[C@@H]1O 257287721 PRGAEJFCZWFWJQ-CZYKHXBRSA-N 479.980 3.823 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260759500 FKZCKTIPYYUYCZ-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(C)c(C)c2)cc1 260888551 BJBBFDDIJQSAMB-QFIPXVFZSA-N 480.586 3.763 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 260997878 RCASCHLKHOPYJN-OFNKIYASSA-N 487.666 3.792 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1 408559735 YEERNENUQFZQDG-UHFFFAOYSA-N 464.971 3.981 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@H]2C1 408643280 RAIQXEGHWGYSJA-FUAMJQMHSA-N 460.530 3.566 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)cc1 408657153 GJNDPIYURBYDII-INIZCTEOSA-N 458.470 3.848 0 40 JHAB CCOc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 409018413 VBOJILYPMDSDDK-GZTJUZNOSA-N 458.312 3.688 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409148935 USMLVYPVTFDWAV-HNNXBMFYSA-N 467.551 3.526 0 40 JHAB Cc1ccc(C(=O)O)cc1NC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 409194845 CUKQJMCQVMEMGE-OVKIHRCZSA-N 466.493 3.524 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCNc1ccnc2cc(Cl)ccc12 524730689 SSQFAQZIIXRYTK-PZGSVQSZSA-N 464.953 3.916 0 40 JHAB biogenic CNS(=O)(=O)c1ccc(CCC(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1 643553246 FRDRSHSQWRKFFG-UHFFFAOYSA-N 485.650 3.873 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC[C@@H](O)C3)ccc21 643574365 SIUSOJRGBURHAC-AREMUKBSSA-N 478.637 3.998 0 40 JHAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2c(F)cccc2F)CC1)N1CCOCC1 2037905518 VGCCOBPBDVQTJD-UHFFFAOYSA-N 458.505 3.515 0 40 JHAB CCc1ccc(CN2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)cc1 2037949690 PNSXEPRPSOAYFS-RPBOFIJWSA-N 469.651 3.800 0 40 JHAB COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)c1 631131 ZMLVNWBFZOIGEX-UHFFFAOYSA-N 482.558 3.712 0 40 JHAB COc1cc2cc(CN(CCc3ccccc3C)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 896033 KCEZZDYUAPKRNL-QFIPXVFZSA-N 495.645 3.952 0 40 JHAB C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 3331877 DUWNTAKLTWQIHZ-ODECOBMASA-N 465.579 3.589 0 40 JHAB Cc1ccc([C@@H](NC(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCO3)cc1 3614875 BSEWAUSLBYUWKC-PSNUSJGWSA-N 458.470 3.962 0 40 JHAB CCCCCOc1ccc(-c2nc3s/c(=C\c4cccc(OC)c4OC)c(=O)n3n2)cc1 3650901 PZEAQZUCNLGOCP-HKWRFOASSA-N 451.548 3.952 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O 8395993 JYFQYJNQRDXTLB-PBJWJZLWSA-N 462.307 3.533 0 40 JHAB COc1ccc(OCCN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 8755566 IDCJQPKHOGIKNR-UHFFFAOYSA-N 480.586 3.593 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)C[C@@H](C)O1 8879910 OVNSGDQFVLNNSP-HUUCEWRRSA-N 469.588 3.765 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 8965688 HJRLUAHZOISOGP-HXUWFJFHSA-N 459.531 3.930 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)NC(=O)NCc3ccco3)n2-c2ccccc2)c1 9207797 VVAJFCBKLIVPJC-UHFFFAOYSA-N 463.519 3.654 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 9217982 SMSJREJQBNWPRS-DEOSSOPVSA-N 474.513 3.909 0 40 JHAB Cc1ccc(C)n1CCN1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1 9358763 ONVDWJPDVPWFAB-UHFFFAOYSA-N 472.659 3.567 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccc(C)cc2)CC1 9464363 LUJBZXVCPFSMLN-UHFFFAOYSA-N 483.569 3.775 0 40 JHAB O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9507289 NJMPVEPHVMRRHA-NSHDSACASA-N 451.704 3.865 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 9545979 AGKSKDXYDWPLGT-GJZGRUSLSA-N 495.981 3.706 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 9668472 BVMPEIPIWKDBIZ-UHFFFAOYSA-N 479.602 3.777 0 40 JHAB CSc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)o1 9707578 FGXBQYMQPQLZJL-INIZCTEOSA-N 488.591 3.510 0 40 JHAB Cc1cc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9817507 FEPYBIPKLWXUAC-LJQANCHMSA-N 470.620 3.898 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccccc3c2=O)cc1 9857224 SJFOLQBCJJEZOB-UHFFFAOYSA-N 462.527 3.872 0 40 JHAB CCCn1c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)nc2ccccc21 10517028 RFSMHJYVBQPRDD-UHFFFAOYSA-N 472.475 3.758 0 40 JHAB CC1(C)CC(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC(C)(C)N1 10818142 RGAJWRAKKFIORL-UHFFFAOYSA-N 450.421 3.727 0 40 JHAB Cn1c(=O)c2c(SCc3ccc(Br)cc3)nc(-c3cccs3)nc2n(C)c1=O 11758323 BBADHTVIYKQUNF-UHFFFAOYSA-N 475.393 3.811 0 40 JHAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cccc(SC)c3)c2=O)cc1 12415762 BMPGTTULFPPOCW-UHFFFAOYSA-N 472.588 3.667 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1 12479603 VQDHRHGQPHJUNP-OAQYLSRUSA-N 497.596 3.822 0 40 JHAB CC1CCN([C@H](CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2cccs2)CC1 12850864 AUTVMHXTSJDZCL-OAQYLSRUSA-N 461.653 3.663 0 40 JHAB CN1C(=O)[C@H](C(c2cccc(F)c2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12871181 NFBGOPIKSNHRKX-DHIUTWEWSA-N 456.473 3.860 0 40 JHAB Cc1ccc(-c2nc(COC(=O)[C@@H](C)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)no2)cc1 12918605 LAXUGSCNBVBLQZ-GFCCVEGCSA-N 470.334 3.762 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc(C(=O)O)cc2)C(=O)N[C@H]1c1cccc(Br)c1 13098997 XVJWMOIZMMLQFH-IBGZPJMESA-N 489.322 3.882 0 40 JHAB COc1cc(OC)c2c(-c3ccccc3)cc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc2c1 13128054 YTYWSUTYSSAGQY-KRWDZBQOSA-N 486.615 3.657 0 40 JHAB CCOc1ccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 13134944 POTLGGBPNYKYBO-UHFFFAOYSA-N 457.530 3.539 0 40 JHAB COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)cc1OC 13503928 ZOZKZHFCSFVZSZ-XMMPIXPASA-N 466.561 3.856 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506349 WMBGSIJDBVSTCU-RUZDIDTESA-N 490.629 3.744 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](CCSC)C(=O)O)CC2 13609176 LFPYLMHPWKBJRP-GHTZIAJQSA-N 462.543 3.706 0 40 JHAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]12 13777661 IMMVMIKOQHAMIG-FUHWJXTLSA-N 460.715 3.734 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N(C)[C@@H](C(=O)NC)c1ccc(Cl)cc1 14084644 OCKBLERXKCPQTC-QGZVFWFLSA-N 475.792 3.609 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1 14302502 AMAASVMPCUQVRU-UHFFFAOYSA-N 479.558 3.656 0 40 JHAB COCc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)o1 14997065 LTNDWZHXXYCYON-UHFFFAOYSA-N 477.536 3.726 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)cc1 15684209 GUNMLTMKJSUTSC-UHFFFAOYSA-N 476.576 3.535 0 40 JHAB COc1ccc(S(=O)(=O)c2c(O)[nH]c3cc(C(=O)Nc4ccc(F)cc4F)ccc3c2=O)cc1 15936374 NIQPBPLOFMADSV-UHFFFAOYSA-N 486.452 3.606 0 40 JHAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 16705715 RBCXHNJINFLBBI-UHFFFAOYSA-N 464.971 3.857 0 40 JHAB O=C(NC1CCCCC1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 16843429 ASOHTEFHAYIIHQ-UHFFFAOYSA-N 468.044 3.975 0 40 JHAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882084 AGVBICOGIXRKAX-QFIPXVFZSA-N 496.947 3.501 0 40 JHAB COc1cc(NC(=O)[C@@H](CCSC)N2C(=O)[C@H]3CCCC[C@H]3C2=O)c(OC)cc1Cl 21676015 RVBMVRSTMBJXBO-DVOMOZLQSA-N 454.976 3.593 0 40 JHAB CCN(CC)[C@@H](CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1Cl 21699369 VCEDFGUVIKCBHW-NRFANRHFSA-N 450.004 3.828 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(OCC)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786756 ULZOJTJKEALFHQ-HXUWFJFHSA-N 484.574 3.969 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cnn(Cc5ccccc5Cl)c4)CC3)n2)cc1 22324179 OQVIJRWQXFMVCV-UHFFFAOYSA-N 492.967 3.601 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1 22512113 XGKFDXPQMZRTRX-OAHLLOKOSA-N 480.608 3.616 0 40 JHAB CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1 23126846 AJVWZZNTSBSCIH-UHFFFAOYSA-N 485.499 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1F 28675571 LMLKIPOIZPHQHH-INIZCTEOSA-N 498.532 3.770 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 31082190 ARTQLQJDNMCNQT-UHFFFAOYSA-N 465.575 3.666 0 40 JHAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3cccc(OC)c3)nnc12 33292044 OPGCOECNJIJYEX-INIZCTEOSA-N 465.579 3.650 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 34931886 XZEFWJFRBQPZBG-HXUWFJFHSA-N 498.048 3.941 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)ccc2C)CC(=O)N3)cc1 40399938 CCFRCRKDQDQPNL-OAHLLOKOSA-N 453.886 3.548 0 40 JHAB O=C(CCn1nc(-c2cccc(Cl)c2)ccc1=O)N1CCN(c2cccc(Cl)c2)CC1 41252013 BZDIQSURNMZKRI-UHFFFAOYSA-N 457.361 3.956 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 44839957 GMVUAGFESPUGEW-NRFANRHFSA-N 476.595 3.874 0 40 JHAB CC(C)c1c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)cnn1-c1ccc(C(F)(F)F)cn1 58773886 OLMJCHPNPIGMED-UHFFFAOYSA-N 451.493 3.740 0 40 JHAB O=C(CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)NCc1ccccc1 59417626 JQXBYUMPJVSSFP-UHFFFAOYSA-N 461.634 3.879 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccc(Cl)cc32)cc1 64986106 LHDGWAVJMAHTNS-JOCHJYFZSA-N 456.951 3.921 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@H](c1ccccc1)N1CCCC1 65614876 WFCJQSSUIYJBTL-FCHUYYIVSA-N 455.986 3.907 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)cc1OC 67238216 ALHGCRBGSAELNG-UHFFFAOYSA-N 458.584 3.505 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1C 67301462 OQIPTKZCYNWXFX-UHFFFAOYSA-N 473.495 3.706 0 40 JHAB Cn1ccnc1-c1sc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)nc1-c1ccccc1 72235837 OPFOLJYGPPDJIG-UHFFFAOYSA-N 479.587 3.785 0 40 JHAB C[C@@H](NC(=O)c1ccn(-c2nc(-c3cnn(C)c3)cc(C(F)(F)F)n2)n1)[C@H]1C[C@H]2CC[C@H]1C2 102648680 OWAOZWHAQGOXHX-ORIJERBGSA-N 459.476 3.636 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)cc1 205854413 JMGRGXVGNKCLNE-KGENOOAVSA-N 479.558 3.671 0 40 JHAB COc1ccccc1NC(=O)COc1c(Br)cc(C(=O)O)cc1Br 217737334 JKOIXDJMWGYFOE-UHFFFAOYSA-N 459.090 3.936 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222477858 IUUUYAMASTYOFX-HOYKHHGWSA-N 472.582 3.813 0 40 JHAB Cc1cccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1 224069402 DJXHCILSUFGMIS-UHFFFAOYSA-N 452.576 3.908 0 40 JHAB CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)s1 224750988 KPZXDALRNKUPBX-UHFFFAOYSA-N 494.620 3.745 0 40 JHAB COc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224931449 JZFHBWYPBMKPOY-LJQANCHMSA-N 454.567 3.949 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 224989288 FHWXHEXRLDNLPB-UHFFFAOYSA-N 483.565 3.805 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccccc3F)S(C)(=O)=O)ccc21 225170471 NKZILFGKSXCYAW-CYBMUJFWSA-N 451.545 3.576 0 40 JHAB CC[C@H](NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225337507 WXOKNPXIKFMWKM-SFHVURJKSA-N 464.584 3.526 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1ccc(OC(C)C)cc1 225491964 WDQRGKAGYWIUQK-QHCPKHFHSA-N 462.612 3.776 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1 226402267 XMPUUVORNXDGFY-QCBBPNIISA-N 482.536 3.511 0 40 JHAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2CCC(Cc3cccc4ncccc34)CC2)C1 257214538 CMJQRVLXBVMTNU-JOCHJYFZSA-N 471.605 3.921 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 260805313 ATOGHDPNJOOWEM-LJQANCHMSA-N 490.607 3.796 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1OC 408595674 SOGLQVARNUTXEX-UHFFFAOYSA-N 468.959 3.596 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 408655202 LLONWMDMJURMRS-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408659239 KHZFLNKBNWZUHF-HYXYDATDSA-N 484.552 3.882 0 40 JHAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1cccc(C(=O)O)c1 408903596 UBIIPMMUDXPQCZ-BKUYFWCQSA-N 458.495 3.743 0 40 JHAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCCn1ccnc1 585271879 PMNBDMTZBUZGDZ-SANMLTNESA-N 451.567 3.767 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)Nc3ccccc3)n2)cc1 920563 OROVXPHWXOSJEZ-UHFFFAOYSA-N 465.453 3.974 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)cc1 952518 KWDLETNUMWCBMG-UHFFFAOYSA-N 458.470 3.908 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3Cc3ccco3)cc2c1 1373049 VFUDTPYVXXNDSI-UHFFFAOYSA-N 484.560 3.929 0 40 JHAB COc1cc(OC)cc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)c1 2368024 FNPOQRDVRJJVOO-UHFFFAOYSA-N 463.538 3.718 0 40 JHAB O=C(NC(c1ccccc1)c1ccccc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007710 SIALDPBXYQEUGC-UHFFFAOYSA-N 481.552 3.589 0 40 JHAB COc1cccc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3304243 CSIBQTHCOGZRLO-OAQYLSRUSA-N 486.619 3.797 0 40 JHAB Cc1cccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5F)c5ccccc54)c(=O)n3n2)c1 3637481 LSSUEKUJQLKDLH-DQRAZIAOSA-N 468.513 3.730 0 40 JHAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@H](C)C2)cc(Br)c1O 4083954 OWDKJMRPVXKRPH-MNRXQERYSA-N 453.333 3.913 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Cl)c(C(F)(F)F)c1 8847808 YQPPAMYJWAVNFC-AWEZNQCLSA-N 454.832 3.889 0 40 JHAB COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1S(=O)(=O)N(C)C 8899470 OIPRDTGSUKIMAG-UHFFFAOYSA-N 462.531 3.808 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)CC2)c1 8903434 DUAQYLQAVZGEHF-UHFFFAOYSA-N 489.528 3.647 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9217673 ZQNZFVKYWHEQCK-LJQANCHMSA-N 463.563 3.902 0 40 JHAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)ccc1OCC(=O)N1CCOCC1 9222710 YGFAUZCAYHYRBL-UHFFFAOYSA-N 493.585 3.797 0 40 JHAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)c1 9261092 OQGMEOLESQIQGD-UHFFFAOYSA-N 471.586 3.914 0 40 JHAB O=C(c1ccc(Cl)cc1Cl)N(CCS(=O)(=O)N1CCCCC1)Cc1cccnc1 9303253 OGJZUCZZTDOIPI-UHFFFAOYSA-N 456.395 3.847 0 40 JHAB CCCCCOc1ccc(C(=O)CCC(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)cc1 9464384 KKORVZMAWJVDND-UHFFFAOYSA-N 480.517 3.985 0 40 JHAB O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1)c1ccc(F)cc1 9464804 KNXZLZGGRQUYEC-UHFFFAOYSA-N 485.489 3.828 0 40 JHAB COc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(C)cc1 9553482 HOIHGNMQBQGGIV-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB CCCn1c(CSc2ncnc3sccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9672156 JALGEKUPBPJKGQ-UHFFFAOYSA-N 489.648 3.764 0 40 JHAB Cn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(C(C)(C)C)cc1 9726645 WEKAAYDCLIPXFE-FQEVSTJZSA-N 490.695 3.830 0 40 JHAB COc1cccc(-c2nc(COC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cs2)c1 9766541 XVQGAWXWMGEAEE-UHFFFAOYSA-N 472.588 3.963 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1 9856762 YXKWCKVGRUNDAZ-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB COC(=O)c1ccc(CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)o1 9957915 IYOOSVZTOCUNPS-UHFFFAOYSA-N 450.520 3.932 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2)C1 9974752 WABFTMZHUYLNIO-OAHLLOKOSA-N 467.385 3.806 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 9995130 SAITVPLEUWXLEB-UHFFFAOYSA-N 472.574 3.928 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)Nc1cc(-n2c(C)nc3ccccc3c2=O)ccc1F 10186576 LGRJVYBIMURVSE-UHFFFAOYSA-N 453.495 3.951 0 40 JHAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 10220690 WXJCVEUOFQWDIP-UHFFFAOYSA-N 496.614 3.672 0 40 JHAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(Cl)cc2Cl)cc1 10232135 MBIHUGAIKLQLBJ-GOSISDBHSA-N 474.304 3.704 0 40 JHAB COc1cc(C(=O)N[C@H](C)C(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc(OC)c1OC 10321722 LEPNVHUJMAISIH-MRXNPFEDSA-N 474.517 3.784 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4c(C(=O)NC(C)C)cccc43)CC2)cc1 11076893 QNUJLVXCQHTLTA-UHFFFAOYSA-N 483.634 3.513 0 40 JHAB CCOC(=O)[C@]1(CCSC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497439 JIXWTDPBVVIZQY-QPXQOZNCSA-N 458.605 3.562 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1C 12521868 YYCBGYMIRQIWNP-UHFFFAOYSA-N 450.608 3.762 0 40 JHAB CSc1ncc(C(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)n1-c1ccc(F)cc1 12603683 YHPHZEDSMOTMGQ-UHFFFAOYSA-N 484.582 3.803 0 40 JHAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O 12621967 HOZIYSPITLZONP-UHFFFAOYSA-N 483.586 3.813 0 40 JHAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 12687349 LIRJXXNACOAWNR-IBVKSMDESA-N 473.554 3.998 0 40 JHAB CCCn1c(C)cc(-c2csc(NC(=O)C3=NN(c4ccccc4)[C@H](C(N)=O)C3)n2)c1C 12754430 YCKYDCYWFLXKAJ-FQEVSTJZSA-N 450.568 3.697 0 40 JHAB C[C@@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cc(Cl)ccc1Cl 12780026 MXYIAGQGVYPMRW-SNVBAGLBSA-N 496.420 3.751 0 40 JHAB C[C@H](O)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ccc(Br)cc2c1=O 12987084 FSWAXXZEIUJBSH-LBPRGKRZSA-N 496.814 3.602 0 40 JHAB COc1ccc(-c2csc3ncnc(N4CCN(C(=O)[C@H]5COc6ccccc6O5)CC4)c23)cc1 13001805 TVNKFKAOXCHEMK-JOCHJYFZSA-N 488.569 3.856 0 40 JHAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028379 CQOQRSVZIPRRDC-NEKDWFFYSA-N 497.599 3.805 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)N2CCCCC2)cc1 13129778 NISSLYMUYLBBQA-JWQCQUIFSA-N 475.589 3.973 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508960 WRIGARZDGYGPSJ-AREMUKBSSA-N 471.561 3.585 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc(OC)c1OC 13567384 DBLJSUQWOTXDSW-OAHLLOKOSA-N 471.510 3.701 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 13674139 AQCNCKHAJCOVOL-UHFFFAOYSA-N 478.998 3.564 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 13719931 WAEZNYVVLQVLGP-RUZDIDTESA-N 466.545 3.920 0 40 JHAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCCCC1 14129326 BXUTXXGXOXIUFR-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 16806621 YITDNORCJRJUIA-CRYYWNKWSA-N 458.514 3.655 0 40 JHAB biogenic O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17169730 GQMCATWEYUZGGX-LJQANCHMSA-N 481.357 3.534 0 40 JHAB Cc1cc(C(=O)COC(=O)CCN2C(=O)COc3ccccc32)c(C)n1CCc1cccs1 17989942 KTJYHTXRGZBJDM-UHFFFAOYSA-N 466.559 3.951 0 40 JHAB CCCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19897798 YAGGHIRXZPAECI-DEOSSOPVSA-N 480.536 3.988 0 40 JHAB CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005316 CIOYACOLCOZGNY-JOCHJYFZSA-N 468.575 3.795 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(SC)cc2)cc1Cl 20015292 KRPSULFMBIGDFJ-AWEZNQCLSA-N 457.017 3.959 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1Cl 20015298 FJUHWVBQQAPVPD-UHFFFAOYSA-N 496.994 3.999 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20104973 ATDIQAYPPKBBDK-UHFFFAOYSA-N 495.439 3.706 0 40 JHAB CCOC(=O)[C@@]1(CCSC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 20150668 JIXWTDPBVVIZQY-KGYLXKDPSA-N 458.605 3.562 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O 22569051 CWPFGCLOWNKCRX-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB CNc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2ccccc2C)no1 23125406 GFARPZVFFDWQIZ-UHFFFAOYSA-N 451.918 3.502 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1C 25637626 YPEOQUHDGNXWDM-MUUNZHRXSA-N 485.540 3.899 0 40 JHAB CCOC(=O)c1cc(CC)sc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 29475497 DFSYERHGWPTLPJ-CYBMUJFWSA-N 456.611 3.588 0 40 JHAB COc1ccc(NC(=O)C[C@H]2OC(=O)c3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1 29854549 DDVZTSMWPQAEKY-OAQYLSRUSA-N 470.478 3.875 0 40 JHAB COc1cc(CNC(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)ccn1 29998296 LVACDMMCQJIONK-UHFFFAOYSA-N 458.590 3.666 0 40 JHAB CC(C)[C@H](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 30729795 VYUIKSFYFRVQLF-YLNAYWRASA-N 464.687 3.806 0 40 JHAB in-vitro COc1cc(C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)ccc1OCc1c(C)noc1C 31143420 VAZXRWHUBACFMB-UHFFFAOYSA-N 463.490 3.780 0 40 JHAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc(Br)cc3)n(C)c(=O)c1n2C 33287752 VIJBYMZXWRDZII-UHFFFAOYSA-N 487.379 3.927 0 40 JHAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 33458966 RJTRERQGDYDMKR-NHDPSOOVSA-N 467.547 3.872 0 40 JHAB COC(=O)c1ccc([C@H]2c3sc(O)nc3S[C@@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)cc1 35053071 CSLDQQZKEWBLDE-RVKKMQEKSA-N 473.503 3.964 0 40 JHAB COc1cc(C(=O)N2CCCN(CC(=O)NC(C)C)CC2)ccc1OCc1ccccc1Cl 40063325 XNQJZDZNRXWCOY-UHFFFAOYSA-N 474.001 3.600 0 40 JHAB COc1cc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3C)=C(C)Nc3ncnn32)cc1OC 40484462 RXRVCNJFJFRUNQ-OAQYLSRUSA-N 453.474 3.679 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)n1 44901010 VNDROBLQBJAPIT-UHFFFAOYSA-N 460.943 3.874 0 40 JHAB Cc1noc(C)c1Cn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCN(C)CC1)C2 49171813 VJENEKMFSOKCOW-ZEQRLZLVSA-N 463.626 3.670 0 40 JHAB biogenic,in-vitro Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(F)c3)c2=O)cc1C 57486120 FICXRYDAFJKAQM-UHFFFAOYSA-N 455.486 3.807 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N(C1CC1)[C@H](C)c1ccco1)n2C 60017425 IAVLQOMYVLJSGH-QGZVFWFLSA-N 472.611 3.882 0 40 JHAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1ccc(Cl)cc1F 67197308 VRHLQIDFQPIYSX-UHFFFAOYSA-N 476.693 3.752 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(OC)cc5)c(=O)n4ccn3n2)cc1 67290691 DOYSBCDOPHVUJK-UHFFFAOYSA-N 486.532 3.637 0 40 JHAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccn(Cc4cccc5cccnc45)n3)cc2C[C@H]1C 69949679 ZBGXLUGWQVIIRD-MRXNPFEDSA-N 461.547 3.578 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)NCc1ccc(F)cc1F 71326943 GWKKTBIEHJZBLL-UHFFFAOYSA-N 489.478 3.747 0 40 JHAB CSc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C)c1 72191993 GBJAAXOLWMLYEF-UHFFFAOYSA-N 462.626 3.522 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3)CC2)c(C)c1 89568834 FXLXMJAQFMJJQB-GOSISDBHSA-N 450.004 3.599 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nccs2)c(C)c1N(C)S(=O)(=O)c1ccc(F)cc1 95116951 FNZZZMDBKHSEGJ-UHFFFAOYSA-N 455.558 3.525 0 40 JHAB O=C(c1nc(-c2cn(Cc3ccccc3)cn2)n2ccccc12)N1CCC(N2CCCC2)CC1 96155015 KWLJCKARACMIDV-UHFFFAOYSA-N 454.578 3.947 0 40 JHAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101343070 PGEVUJPBFBCITP-NMLBUPMWSA-N 453.901 3.973 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C 107836038 UGNQATQUTJRDQS-GOSISDBHSA-N 450.008 3.747 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O)N1CCOCC1 214269536 UMLLIQNMOIXRJC-DEDYPNTBSA-N 472.950 3.814 0 40 JHAB COc1ccc(CCNc2ccc(S(=O)(=O)NC3CCCCC3)cc2C(=O)O)cc1OC 217580297 SSPFNFIAWKPGHB-UHFFFAOYSA-N 462.568 3.668 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)c2ccccc2O1 223558034 QVYASLFQNQFEEK-HXUWFJFHSA-N 488.606 3.813 0 40 JHAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224669758 ZHDLQLAKPUPQQZ-FQEVSTJZSA-N 475.589 3.929 0 40 JHAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1 224818743 AIVBHLLZCFJCRV-UHFFFAOYSA-N 482.558 3.823 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225237606 VTNVAZLRNIQOPJ-VQTJNVASSA-N 491.629 3.704 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)ccc1OC 225285816 CUGYWDHIIKXSAL-LEWJYISDSA-N 454.577 3.914 0 40 JHAB CCCOc1ccccc1CCCNC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 225503005 CDAKOQSQQOONLY-UHFFFAOYSA-N 462.612 3.779 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225645554 INMKOJAOKARYOR-ZACQAIPSSA-N 494.419 3.576 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 225663281 BCIQTEVKJPVEEJ-IBGZPJMESA-N 494.057 3.604 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965095 DOZCKRYCYNCZEG-WOJBJXKFSA-N 468.671 3.715 0 40 JHAB C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 238809126 KBKXVOJBOOKRQW-OGHMGUQHSA-N 764.994 3.910 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)C2)cc1 257232186 GJTLOLWPGBKEHK-JOCHJYFZSA-N 468.561 3.999 0 40 JHAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)c1 257277614 NYSTWLZPMYINIE-OAQYLSRUSA-N 459.550 3.829 0 40 JHAB COc1cc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)ccc1OCc1ccccn1 257343739 ZUFHLJXMZGLQCF-NRFANRHFSA-N 472.545 3.648 0 40 JHAB COc1cccc(-n2nccc2-c2nc(C(=O)NCc3ccc(F)c(F)c3)c3cnccn23)c1 306144918 ZSDLUEBQOBUQTE-UHFFFAOYSA-N 460.444 3.799 0 40 JHAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 408598134 XFZNMTMVDSQIME-UHFFFAOYSA-N 466.987 3.721 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]21 408641845 DDDOADHXFKJEGL-RFVSGWPVSA-N 454.885 3.916 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408654907 KPVANVWNTGPSJW-UHFFFAOYSA-N 452.294 3.852 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408659465 JVDZMAOYFHNPQR-RZTYQLBFSA-N 464.905 3.755 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1 408660318 NQMGQLDJVKTOAG-LATRNWQMSA-N 452.894 3.671 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)c1 408664377 SRBJEQXMGPNGQV-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1F 408694962 MXTZUHZZLUJSAH-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)c1 408920261 DPBRTKKBKKKLQX-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1 408984749 JSTQIETZLIEFRF-UHFFFAOYSA-N 477.380 3.592 0 40 JHAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OC 409023436 MPATYXFYMFCYQW-RIYZIHGNSA-N 458.330 3.844 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccccc1F 409027042 SJSHTXBDOAIUJM-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB CC[C@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC 409130283 HAWRVJNYAJQNBI-PBJWJZLWSA-N 491.303 3.598 0 40 JHAB NC(=O)CN(Cc1ccccc1)c1cccc(NC(=O)NCc2cnn(-c3ccccc3)c2)c1 509912661 NWQAUWMZLNAUKD-UHFFFAOYSA-N 454.534 3.686 0 40 JHAB COc1cc([C@H](CC(=O)NCCn2ccc3ccccc32)c2oc(C)cc(=O)c2O)ccc1O 604405467 TZZLZFKWNKSWCR-IBGZPJMESA-N 462.502 3.661 0 40 JHAB biogenic O=C(NC1CC1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643580811 VNUTZRXCTFFYFO-UHFFFAOYSA-N 457.574 3.976 0 40 JHAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1 959242 QRZMFQYXXMTUIC-UHFFFAOYSA-N 453.307 3.845 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 2120807 OTMULPYJGARLGK-CVGPFBNFSA-N 490.581 3.620 0 40 JHAB Nn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1F 2448021 AWYGEEYMHSZBQD-UHFFFAOYSA-N 458.263 3.570 0 40 JHAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nnc(SCc2ccc(F)cc2)s1 3289509 OJKFIVNCKWMONU-UHFFFAOYSA-N 456.524 3.984 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1cc(Cl)cc(Cl)c1 3325040 DGQWVGFRYSQRCH-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB Cc1ccc(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1 3355780 CZFDUSDXYMRCBD-UHFFFAOYSA-N 492.557 3.944 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1Cl 3438048 OSPCNHVEEBFUOF-UHFFFAOYSA-N 450.944 3.700 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 4124891 YIBAYTRAYJZHAF-UHFFFAOYSA-N 458.956 3.950 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 8589893 NUALIFGEUZNFDM-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21 8683830 CCERBRIQKWELND-UHFFFAOYSA-N 455.470 3.936 0 40 JHAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@H]1CCS(=O)(=O)C1 8685469 VQIHRCTZPHNBDU-SFHVURJKSA-N 476.023 3.897 0 40 JHAB O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1cccs1 8687120 KXNAXSSFWQSRDP-XUZZJYLKSA-N 483.634 3.676 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)cc1 8705420 NBOWNKLCUWPKGA-UHFFFAOYSA-N 499.614 3.595 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCc3cn4ccccc4n3)cc2)cc1 8725578 RKLQMKOVGQZKHK-UHFFFAOYSA-N 464.547 3.506 0 40 JHAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 8861267 YYRRECMLSKHNOV-FQEVSTJZSA-N 474.652 3.585 0 40 JHAB CCOC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 8964783 IVQKGBIVLALGEP-NLJXWPIHSA-N 465.509 3.618 0 40 JHAB biogenic COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c1 9156413 RPGXAQMDACDEAR-LXFBAYGMSA-N 487.556 3.988 0 40 JHAB Cc1ccsc1CN(C)C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9156738 QYTFIPJNQWLEDO-UHFFFAOYSA-N 491.617 3.552 0 40 JHAB O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c1 9255245 HLKXDSSUMUVODX-HXUWFJFHSA-N 495.992 3.669 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9263966 UMENUXQCKKAXCB-UHFFFAOYSA-N 453.612 3.656 0 40 JHAB Cc1cc(C(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)c(C)n1Cc1ccc2c(c1)OCO2 9366831 SWCUKGSJVPEQOD-UHFFFAOYSA-N 479.558 3.659 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3cccs3)n2)cc1OC 9378057 OXKDESZXFMZSBY-INIZCTEOSA-N 480.575 3.858 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)cc3)scc12 9381703 ITPYOHCIMIARGX-UHFFFAOYSA-N 493.541 3.822 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1 9393291 XUPMNTSMJZIWCD-UHFFFAOYSA-N 482.631 3.839 0 40 JHAB CCCCNc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9491872 FQBYXZRUPLVSBB-UHFFFAOYSA-N 455.584 3.672 0 40 JHAB Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1 9519858 UGIBUSAGUYCCHZ-UHFFFAOYSA-N 481.618 3.929 0 40 JHAB Cc1nc(-c2ccc(CCNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)cs1 9579899 GBHWYDPTRDTHFW-UHFFFAOYSA-N 455.605 3.876 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 9633466 ILTDLJOLPGVBEA-TUPIDYKKSA-N 485.899 3.963 0 40 JHAB CSc1nc(C)c(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(C)n1 9640313 NETUDQIMSKXKFN-UHFFFAOYSA-N 462.641 3.870 0 40 JHAB CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)c2O1 9659782 KPGLZBAPYJBTBG-UHFFFAOYSA-N 480.586 3.599 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccc(C)cc1)c1c(C)cc(C)cc12 9872196 NHUPJJWQOCHHBE-RUZDIDTESA-N 480.590 3.583 0 40 JHAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1 10188492 ZDLZLVVEJKSECM-UHFFFAOYSA-N 454.533 3.871 0 40 JHAB C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 11417708 KIBDUNWJNZAQJJ-GFCCVEGCSA-N 464.747 3.986 0 40 JHAB Cc1ccc(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 11695909 ONZTVBPBZMSVJC-SFHVURJKSA-N 471.604 3.605 0 40 JHAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)NCCc3ccc(Cl)cc3)c2)C1=O 12003619 DKIHLPQZKZXFQN-UHFFFAOYSA-N 455.363 3.669 0 40 JHAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)c1 12140747 VFCNPPHCBGZDSR-UHFFFAOYSA-N 482.496 3.804 0 40 JHAB CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1 12350650 HNHUYDBMOQLBCS-NRFANRHFSA-N 484.647 3.761 0 40 JHAB O[C@H](COc1ccc(Br)cc1Br)CN1CCN(c2ccc(F)cc2)CC1 12420377 YKBNWAUOCJNHII-KRWDZBQOSA-N 488.195 3.913 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2)cc1 12605281 PMZRMXLXVXQXEG-XMMPIXPASA-N 467.591 3.919 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c(-c3ccccc3)noc2C)NC(=O)N[C@@H]1c1ccccc1 12689882 WXKJQDOUBNRXQT-OAQYLSRUSA-N 461.474 3.678 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)NCCCCCc3nc(-c4cccs4)no3)cnc12 12735879 FMSXIWFRYOYMNK-UHFFFAOYSA-N 451.552 3.736 0 40 JHAB CCn1c(SCC(=O)O[C@@H](C)C(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1 12751504 GXVCFAAYUYULNM-HNNXBMFYSA-N 458.971 3.959 0 40 JHAB COc1cc(NC(=O)C2CCCC2)c(C(=O)O[C@H](C)C(=O)NC(=O)Nc2ccccc2)cc1OC 12854481 IVLMISNRTCZDGA-OAHLLOKOSA-N 483.521 3.726 0 40 JHAB COc1ccc2c(CCNC(=O)Cc3c(C)c4c(OC)cc(OC)cc4oc3=O)c[nH]c2c1 12896015 DXJQOPYDJMYUNS-UHFFFAOYSA-N 450.491 3.510 0 40 JHAB biogenic CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(-c2cccc(Br)c2)nc1C 12897463 VYGIONDYPVMPGS-UHFFFAOYSA-N 488.407 3.799 0 40 JHAB COC(=O)c1cnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)s1 12912339 NEVSOFUTHKMVLU-UHFFFAOYSA-N 477.951 3.587 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)ccc1Cl 13040716 ZFUUAHMFJIPCJJ-UHFFFAOYSA-N 473.986 3.828 0 40 JHAB CSCc1nc2sc(C(=O)OCC(=O)NCC34CC5CC(CC(C5)C3)C4)c(C)c2c(=O)[nH]1 13148229 WKPGJYDVGUIMTJ-UHFFFAOYSA-N 475.636 3.645 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O 13149496 YREUUNFSMGDHSE-UHFFFAOYSA-N 458.543 3.812 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13497075 PCRPPYRJGBOIDY-SANMLTNESA-N 493.608 3.877 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)N1CCC(c2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 13566078 CJDMODKYTYRNPQ-UHFFFAOYSA-N 451.548 3.654 0 40 JHAB COc1ccc(CCSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1 13691463 QBCIEWAPCPXBOV-RBUKOAKNSA-N 454.976 3.805 0 40 JHAB CCN(CC)CCCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 13725149 QASSLNGFKVCFQX-UHFFFAOYSA-N 461.540 3.682 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2CCCN2[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1 13727747 PJGIDCLEWIMOQE-FJRSXGRASA-N 488.547 3.535 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3ccccc3C2)C1 13858220 PUFJEOIALZYPKI-LJQANCHMSA-N 462.999 3.724 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@H]1CCN(Cc2ccccc2)C1 14093321 XAKRMQNNFJSIBA-KRWDZBQOSA-N 450.589 3.577 0 40 JHAB COc1cc(C)c(CN2CCN(C(=O)CN(C)Cc3ccccc3Br)CC2)cc1OC 14247209 WUWYIDXIDHJHEB-UHFFFAOYSA-N 490.442 3.551 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1 14862307 NAOUIFAMRUBIKQ-UHFFFAOYSA-N 460.552 3.689 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(=O)(=O)c1ccc(F)cc1 16188272 GNDICOFYNKDYAB-UHFFFAOYSA-N 460.914 3.969 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)c1 16840902 LONDNNFFOVCUBQ-UHFFFAOYSA-N 450.520 3.677 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 16993185 VCXKTLSJCLRKCB-HNNXBMFYSA-N 496.570 3.809 0 40 JHAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CCN(C)CC3)no2)cc1 19796764 MFZFLVLMUWXUTP-JOCHJYFZSA-N 454.958 3.722 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 19856761 HESZSHJCZUWHIB-UHFFFAOYSA-N 465.575 3.969 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 20019162 ZHUQKULJAORJCC-OALUTQOASA-N 468.575 3.991 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1 20024805 IFCNNPLLICWFSZ-KRWDZBQOSA-N 454.548 3.673 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(C)(=O)=O 20237320 PEODNCYXJYCHFS-UHFFFAOYSA-N 451.759 3.738 0 40 JHAB Cc1cccc2nc(C(=O)O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cn12 21471675 VRGYNJNTNGLOLD-HNNXBMFYSA-N 476.455 3.682 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1C 22247583 VQGWKSZAZNFLED-QHCPKHFHSA-N 470.566 3.739 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1 22745136 AEHZBNAHTARCMM-UHFFFAOYSA-N 487.419 3.999 0 40 JHAB Cc1ccc(Nc2nc(CN3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cs2)cc1C 22924588 CBQRHCJMJXUTEY-UHFFFAOYSA-N 466.636 3.891 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(Cc3ccccc3OC)CC2)cc1 22929793 LKBUMACFFYIDRT-RUZDIDTESA-N 490.633 3.707 0 40 JHAB CNc1nn(CC(=O)Nc2ccc(Br)cc2)c(N)c1-c1nc(-c2ccccc2C)no1 23125398 XKMKQGYKKWEQGE-UHFFFAOYSA-N 482.342 3.934 0 40 JHAB COc1cc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)cc(OC)c1OC 23126463 ITUZFHURFFRXHJ-UHFFFAOYSA-N 451.504 3.790 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)c1 23989358 JWFVUBPWAMWGLD-UHFFFAOYSA-N 493.589 3.823 0 40 JHAB Cc1cc(NC(=O)CN(C)C(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)no1 32841909 ACQSQZCKIBRHFP-UHFFFAOYSA-N 484.438 3.960 0 40 JHAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)C(=O)c1ccc2c(c1)NC(=O)CO2 32958290 KNAPDURDCORVQA-XJKSGUPXSA-N 499.976 3.923 0 40 JHAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 33096552 LPXUVVOOWFPBFS-GOSISDBHSA-N 461.353 3.610 0 40 JHAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N3)cc1 40400472 NDYTVYVZXLDKJS-HNNXBMFYSA-N 468.311 3.649 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccccc1Br 44873871 BVQHOXNYYUOCLK-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)cc2c1 57607932 OZKQXAUFPBINFN-QFIPXVFZSA-N 466.586 3.600 0 40 JHAB CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@@H](NC(=O)c1ccccc1F)C(C)C 72191594 USMSUZKSMUVDSY-IBGZPJMESA-N 456.547 3.690 0 40 JHAB Cc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cnn1-c1ccccc1F 96947804 AXLIIZZGEGFGHV-UDWIEESQSA-N 468.485 3.925 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100664215 AKTZJGDLEGAUFQ-XMBOVUHYSA-N 455.510 3.981 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/N=c2/sc3cc4c(cc3n2C)OCO4)cc1 100911693 BHNXZLQXACHZLV-WCWDXBQESA-N 481.555 3.819 0 40 JHAB C[C@H]1CN([C@H](CNC(=O)/C=C/c2ccc3c(c2)OCCO3)c2c(F)cccc2Cl)CCO1 106076426 OMPNGFOAOIJTSR-AKTGSIICSA-N 460.933 3.842 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(CC)cc3)c(OC)c2)C1=O 106744716 NCBHXADKSYXEHC-BKUYFWCQSA-N 498.557 3.875 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 107860516 UNHSRUDXUZLSLG-UHFFFAOYSA-N 454.552 3.711 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1 139041726 VAJLNDQMVAUYSL-HNNXBMFYSA-N 475.339 3.555 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 197458805 FKOSHUPDUBBRFQ-INIZCTEOSA-N 489.366 3.863 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 222604121 FAFBWXACLSMWMI-YADARESESA-N 456.583 3.847 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223254117 DBRYWERVQBIADD-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1C 224231612 OUYFZSVYSFFXJB-RUZDIDTESA-N 480.586 3.596 0 40 JHAB CN(c1ccc(C(=O)NCCCN2CCCCC2)c(Cl)c1)S(=O)(=O)c1ccccc1 224234200 LKWGRPMQVJURHK-UHFFFAOYSA-N 450.004 3.771 0 40 JHAB COc1ccccc1N(Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1)S(C)(=O)=O 224741045 KOMSPFAGLCITPE-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2)cc1 224912600 HLAHGNVYRPKBIM-UHFFFAOYSA-N 493.585 3.892 0 40 JHAB CCC1(CC)C[C@H](NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c2ccccc2O1 224974657 RRWUNLPCVLTQTH-QHCPKHFHSA-N 485.650 3.576 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 225185631 YPGAZYXHURXCNQ-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225469170 DFCDBECYKWETAA-WIYYLYMNSA-N 494.057 3.828 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226056634 SKAZRJSSGZMZQP-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB Cc1nc(C)c(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)s1 257230503 GCOVQTRSNGEQGW-DEOSSOPVSA-N 492.041 3.964 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC(c3nccnc3Oc3ccc(C)cc3)CC2)CC1 257248386 JDLAICGWYGUXCS-UHFFFAOYSA-N 466.582 3.558 0 40 JHAB Cc1c(C(=O)N2CC[C@H]3[C@@H]2CCCC(=O)N3Cc2ccc(F)cc2)cccc1N1CCOCC1 257260758 LEFOSSZATSFDGQ-DQEYMECFSA-N 465.569 3.767 0 40 JHAB Cc1onc(C(C)C)c1C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257285063 PFLRZYNUIPJOCT-SANMLTNESA-N 487.572 3.796 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260937105 IEOCZKLFLVXLOR-YADHBBJMSA-N 487.666 3.607 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408595922 WDIKNKBAXUWFJF-UHFFFAOYSA-N 497.573 3.805 0 40 JHAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 408650907 CINKDRCWCVBVGU-IBGZPJMESA-N 488.496 3.800 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1=O 408659274 KLGDRVYTPWAYIJ-WPUWAKATSA-N 482.536 3.511 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)cc1C 408666464 PSGOJRUQTXLRPO-LEOXJPRUSA-N 460.530 3.942 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)cc1 408671623 ZPGKWCQSPIHNNH-CIDQWEOVSA-N 458.514 3.746 0 40 JHAB O=C(O)COc1ccc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1Br 408806602 FTQYCLRBNGNQGP-UHFFFAOYSA-N 452.281 3.815 0 40 JHAB Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409054672 AXRKSJXLANIUCJ-ZEQRLZLVSA-O 461.973 3.731 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 409121385 UYDSHJKSUPJYGI-UHFFFAOYSA-N 478.739 3.658 0 40 JHAB CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC 409242985 XGNGPDSVZYZUEW-WOJGMQOQSA-N 457.914 3.841 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 409261246 BIRJQEPHPHIEIK-UHFFFAOYSA-N 481.574 3.669 0 40 JHAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O 583652759 WOHCHWUWHIAGOE-CAOCKLPOSA-N 455.643 3.797 0 40 JHAB biogenic O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)Cc3cccc(F)c3)CC1)C(=O)N2 585113205 CINAKJXNHRJWQN-AREMUKBSSA-N 486.547 3.668 0 40 JHAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3ccc4ccc(F)cc43)CCO2)C1=O 643557829 XMKCFQTZKCEQPW-NDEPHWFRSA-N 493.579 3.642 0 40 JHAB Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)CN1CCCC1=O)C2 643588220 CDCUSZHFSAWASB-UHFFFAOYSA-N 496.696 3.973 0 40 JHAB Cc1ccc(F)cc1C(=O)N1CC2(C1)[C@H](C(=O)N1CCCC1)c1ccccc1C(=O)N2C(C)C 1549166761 HYVCNGUOEGUVOW-QHCPKHFHSA-N 463.553 3.599 0 40 JHAB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2 720046 REGWGIFRNOKPGW-UHFFFAOYSA-N 460.359 3.780 0 40 JHAB biogenic,in-vitro COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 912424 VFPORSKGGLHBIP-SANMLTNESA-N 494.555 3.732 0 40 JHAB COc1cc(OC)c([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccn2)cc1OC 956715 BHTYMRHHTKMEPZ-QHCPKHFHSA-N 476.558 3.676 0 40 JHAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3[nH]c2=O)c1 1223885 IFIOGOVWUBBJLF-UHFFFAOYSA-N 496.541 3.698 0 40 JHAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 1261912 AVZPAHHXKJXOAW-FPYGCLRLSA-N 484.405 3.736 0 40 JHAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2348779 YOMPDCHGZNMJLT-UHFFFAOYSA-N 458.499 3.777 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1 2654281 YTXVOCXSTGJQHZ-UHFFFAOYSA-N 465.483 3.681 0 40 JHAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(O)n1)Nc1ccccc1F 2693941 HWZNAHZIGYHUQV-UHFFFAOYSA-N 453.904 3.538 0 40 JHAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(OC)c1 2719753 ZRLUXUMSTODBNH-UHFFFAOYSA-N 469.588 3.937 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CCC2 2745480 GLXSVAYTJUOQSX-UHFFFAOYSA-N 463.364 3.620 0 40 JHAB CC(C)C[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6190458 HPIFSSKFWBRPDM-MRXNPFEDSA-N 496.008 3.737 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 6576831 DAYOCFZFXXEMIZ-SLSDLSHTSA-N 474.513 3.759 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)cc2c1 8586084 VLCLXCAEFDBWPD-RDPSFJRHSA-N 456.550 3.544 0 40 JHAB Cc1cc(C)cc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2ccc(Br)cc2)c1 8710494 ORBVFWUMZCYJIG-UHFFFAOYSA-N 483.399 3.955 0 40 JHAB COc1ccc(-c2nc(C)c(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)s2)cc1 8750480 OGOGUCUGRFUVJH-UHFFFAOYSA-N 491.566 3.539 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)c(C)c1 8944842 SKMPEEVTTICAFN-UHFFFAOYSA-N 476.562 3.557 0 40 JHAB Cc1ccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)cc1S(=O)(=O)N1CCOCC1 8988315 WUFANBVNYFLWOK-UHFFFAOYSA-N 492.557 3.780 0 40 JHAB O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9224244 IAAVXWNDEUFNDS-UHFFFAOYSA-N 483.531 3.680 0 40 JHAB CN(CC(=O)N1CCC[C@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)s1 9253478 DJGQOLSXGMUAIY-ZDUSSCGKSA-N 456.014 3.995 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2cccc(Br)c2)ccc1C 9322840 KEJDBJIZCMIYRU-UHFFFAOYSA-N 454.390 3.839 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)Cc3ccc4c(c3)OCCO4)C2=O)cc1C 9547240 YGDAJIXUIIDWNW-GDLZYMKVSA-N 499.567 3.529 0 40 JHAB CCOC(=O)c1sc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)nc1-c1ccccc1 9616159 MWSAMEXDJULTJB-UHFFFAOYSA-N 458.561 3.962 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9884650 PPQZECUWQVZUHJ-UHFFFAOYSA-N 499.571 3.866 0 40 JHAB COc1ccc(NC(=O)CSCc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 9952852 ZPRMUKVFDWXJGI-UHFFFAOYSA-N 492.663 3.886 0 40 JHAB Cc1cccc(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(C)c(F)c2)C(=O)CS3(=O)=O)c1 10273762 YXSIRIOYBAUNLQ-RUZDIDTESA-N 464.518 3.604 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@H]3C)c2)cc1 10444448 LHZTZVXIVPMYHI-PNCHPQGNSA-N 488.606 3.761 0 40 JHAB COc1ccc(F)cc1C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 10887452 VWXIFZSSSJHEHJ-UHFFFAOYSA-N 489.546 3.683 0 40 JHAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cc(C)no3)nc3ccccc3c2=O)cc1OC 11004333 CIGKCEFYWCWNTG-AWEZNQCLSA-N 466.519 3.819 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12137208 GHVNEUNJLVSCRF-FOCLMDBBSA-N 469.541 3.813 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cccs2)c1 12530504 OSHOBHMKVGBZDX-JXMROGBWSA-N 456.973 3.627 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1C 12695186 AFURVJFYXYATPT-MRXNPFEDSA-N 488.496 3.643 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N[C@H](C)CCC(C)C)nc2c1 12819436 ATGRRXKVVXZKKR-MRXNPFEDSA-N 471.579 3.857 0 40 JHAB CN(c1ccc(OC(=O)c2ccc(N3CCCC3=O)cc2)cc1)S(=O)(=O)c1ccccc1 12871149 DLZLLQJJAKZYSZ-UHFFFAOYSA-N 450.516 3.858 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccccc1 12888949 VALKJOLTPXTPLD-CAMXOCNWSA-N 465.619 3.882 0 40 JHAB biogenic C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 12921243 KSPZPZMSYWSQHY-NHCUHLMSSA-N 479.650 3.781 0 40 JHAB Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(Cl)c1 13020313 WUTUYKOMQHXHIK-UHFFFAOYSA-N 464.971 3.767 0 40 JHAB CC(C)CCn1cnc2c1c(=O)n(Cc1nnc(-c3ccccc3)o1)c(=O)n2Cc1ccccc1 13073227 XQGDSOUMLPNCGW-UHFFFAOYSA-N 470.533 3.552 0 40 JHAB CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1=S 13097650 WUADPHLJWQFESR-UHFFFAOYSA-N 485.679 3.990 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1nc(-c2ccsc2)no1 13114266 LCMFLRDSUZCPGH-UHFFFAOYSA-N 490.607 3.943 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2nc(-c3ccccc3)oc2C)NC(=O)N[C@H]1c1cccs1 13138074 IYFVDGRRHPPATG-IBGZPJMESA-N 467.503 3.740 0 40 JHAB COc1ccc(C2=NN(C(=O)COC(=O)Cc3ccc4c(c3)OCCO4)[C@@H](c3ccco3)C2)cc1 13149183 GQUYUGJFVYXJIF-OAQYLSRUSA-N 476.485 3.523 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 13856369 AIQKVEWHFMSAHO-UHFFFAOYSA-N 484.530 3.568 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1CC 13944974 NTKAXGJRQJCHSQ-UHFFFAOYSA-N 453.568 3.917 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)c1 14108719 AZECBPPCWLMMOY-UHFFFAOYSA-N 455.518 3.713 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)s2)cs1 14185167 LKEQGKXPNCWLHL-MRXNPFEDSA-N 477.633 3.567 0 40 JHAB CN(Cc1cccc(F)c1)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 14226854 PTLBCTGXDAYYTC-FQEVSTJZSA-N 468.554 3.520 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1 14412332 MHEAUQLQAJCZJU-UHFFFAOYSA-N 488.949 3.589 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 14862221 MGYUJFYXNLCBDB-UHFFFAOYSA-N 458.580 3.991 0 40 JHAB COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)N2CCCCC2)cc1 15478328 WULLAGNMSHSGFO-JOCHJYFZSA-N 491.679 3.501 0 40 JHAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@H](C)C3)cc1 15946834 UWTVEPSUMQCTTN-INIZCTEOSA-N 457.596 3.795 0 40 JHAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 16066466 CRJCYKHJIQMZJD-AWEZNQCLSA-N 489.808 3.731 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC 17011812 DBHNEBIOUDFLAD-UHFFFAOYSA-N 473.468 3.718 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)cc1 17053490 NCQUTFGNMPGSSG-UHFFFAOYSA-N 499.531 3.658 0 40 JHAB Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cs2)cc1 19077294 OAMQQHXPTFNARH-UHFFFAOYSA-N 471.633 3.630 0 40 JHAB Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc2s1 19077779 CNPMIBMQGKBEFQ-UHFFFAOYSA-N 473.605 3.649 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccccc2SC(F)F)CC1 19541275 JACMFHGGMHWQEG-UHFFFAOYSA-N 462.566 3.813 0 40 JHAB COc1cccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(OC)cc3OC)CC4=O)CC2)c1 20101889 AOFIDZQRCATKGT-SFHVURJKSA-N 474.561 3.742 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cccc(C)c2)cc1 20234890 SIPAXXJIBKUHSC-UHFFFAOYSA-N 455.605 3.802 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 20493436 NXLGTHWZCPGLBL-UHFFFAOYSA-N 472.998 3.939 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(C)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786751 ZELTZZNGCVTGJI-FQEVSTJZSA-N 454.548 3.878 0 40 JHAB CC(C)(C)OC(=O)NCCc1cc(I)c(O)c(I)c1 21993820 HGUGDDATVGKWTR-UHFFFAOYSA-N 489.091 3.669 0 40 JHAB in-vitro CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)COC(=O)c1ccc(N2CCOCC2)nc1 22225581 FKUQJJNXHVDIOQ-UHFFFAOYSA-N 469.925 3.647 0 40 JHAB CC[C@@H](C)NC(=O)CSc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1 23126547 PQEPLAWIFCPHQZ-OAHLLOKOSA-N 453.534 3.829 0 40 JHAB O=C(CN1CCN(Cn2nc(-c3cccc(Cl)c3)oc2=S)CC1)N1CCCCCC1 23254183 YKSUAWZWDKHQEX-UHFFFAOYSA-N 450.008 3.504 0 40 JHAB COc1ccc([C@@H](NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)c2ccccc2)cc1 24734224 VTDGAAJEHUGOLB-IDISGSTGSA-N 488.540 3.506 0 40 JHAB COc1ccc(Cn2c(SCc3cccc(S(=O)(=O)N(C)C)c3)nc3ccccc3c2=O)cc1 25213973 PSODFIUFLSYNJQ-UHFFFAOYSA-N 495.626 3.996 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC 25693308 OHZAXUMDYYYQQE-MQNAVGNWSA-N 465.550 3.709 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1OC 28049087 GDKJNNLPHOQKQB-PKNBQFBNSA-N 450.539 3.536 0 40 JHAB O=C(Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1)c1ccccc1 31807744 SYGLHNDQYUNUHR-AREMUKBSSA-N 483.572 3.801 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1 32127053 XFUGFGHRDHZKCL-UHFFFAOYSA-N 452.565 3.995 0 40 JHAB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)c1C 33794561 IBTGEKADSBCUMQ-XDHOZWIPSA-N 454.504 3.700 0 40 JHAB Cc1cc(N2C[C@H](C(=O)NCc3ccc(F)c(Cn4ccnc4)c3)CC2=O)ccc1Br 36397354 HHSXXUTZPBKRMX-GOSISDBHSA-N 485.357 3.811 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1 38486968 SJOCWAXCORMIMQ-UHFFFAOYSA-N 460.519 3.792 0 40 JHAB Cc1sc2ncn(CCC(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)c(=O)c2c1C 40040072 RHVRVNHFRIVJDP-LJQANCHMSA-N 455.971 3.758 0 40 JHAB COCCCn1c(C(=O)OCC(=O)c2cc3ccccc3o2)cc2c(=O)n3cccc(C)c3nc21 40158775 DZWMDGPNNIJMMT-UHFFFAOYSA-N 473.485 3.780 0 40 JHAB Cc1cc(OCC(=O)Nc2cc(-c3ccccc3)nn2[C@H]2CCS(=O)(=O)C2)ccc1Cl 41024988 PVPLQCAMIAMMSZ-KRWDZBQOSA-N 459.955 3.889 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)COc3cccc(C(F)(F)F)c3)nc2s1 41077112 MITLMLKFUYFIQF-UHFFFAOYSA-N 474.464 3.840 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)N[C@@H]1CCc2ccccc21 57473171 SCCIEJOZLHAJLI-JOCHJYFZSA-N 459.933 3.669 0 40 JHAB CCOC(=O)c1sc(NC(=O)N2CCC(NC(=O)c3ccsc3)CC2)c(C(=O)OCC)c1C 62572280 JHOKRKITXHZSRF-UHFFFAOYSA-N 493.607 3.898 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(c2ccc(C(C)=O)cc2F)CC1 62734791 SNKAGQHBOIHBTL-UHFFFAOYSA-N 485.585 3.701 0 40 JHAB O=c1[nH]c(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3ccccc3)cc12 62736124 UPMNNFPVNWJGTH-UHFFFAOYSA-N 498.605 3.687 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 64165764 SMOKTNLPARAYGW-HGDBAGAISA-N 455.942 3.936 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(CCc3ccccc3)c(=O)c21 64817059 WWZNPWITGCXQOE-UHFFFAOYSA-N 453.612 3.705 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3ccc(OC)cc3)c(=O)c21 64817239 QFYRWWGHSOTVBT-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(F)c(C)c2)c(=O)c2sccc21 67218799 NOFIPVIUKDIYGZ-UHFFFAOYSA-N 473.913 3.962 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)cc1F 67219404 FGXLUCCUHMEFPX-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nc(O)c2C1 67291365 ZWLMFZDBTBUWNH-UHFFFAOYSA-N 499.036 3.854 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)COc3ccc(OC)cc3)c2)cc1 89453592 IYYPKUOIYPXQBG-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB O=C(CN1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1)Nc1ccc(F)cc1 95357436 NCHDKJMILKXOBL-UHFFFAOYSA-N 462.525 3.813 0 40 JHAB COc1ccccc1N1CCN(Cc2coc(=O)c(CN3CC[C@H](c4ccccc4)C3)c2O)CC1 95473442 BWUQNCPJEJCCBF-QFIPXVFZSA-N 475.589 3.666 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 100398977 RYIVNMWRLJRPKY-PTRHGPIFSA-N 460.530 3.879 0 40 JHAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N3[C@@H]2CC(C)(C)C[C@]1(C)C2 100787537 VWPPQABJUJNTQG-GLEILKSWSA-N 476.577 3.610 0 40 JHAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)n2C 100845969 YKFKNIYITQBQCU-VHXPQNKSSA-N 473.620 3.944 0 40 JHAB O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]43)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 101079760 CTNAAOQXKLYFPS-NKCSVIPKSA-N 455.510 3.523 0 40 JHAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1O 101234222 PEZJQVAGNLQVMR-ZDXQCDESSA-N 460.486 3.769 0 40 JHAB Cc1c(Cl)cccc1N1C(=O)C[C@@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O 102988195 KNTXVQQJEJUBNH-MRXNPFEDSA-N 476.967 3.650 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 103687462 WHSDFCINUNUXGN-BHWMQLMCSA-N 451.133 3.761 0 40 JHAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 105562626 JIPRGRAKGYQJHN-CBGDNZLLSA-N 484.478 3.963 0 40 JHAB O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(Nc5ccc6c(c5)OCCO6)c(Cl)c4=O)(C3)C1)C2 217491109 RRCXMBPBWLMHDL-DWAZAOQOSA-N 457.914 3.792 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222431550 VRABTKXBTOSLIR-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc12 222587828 OHOVONYMNMXMNN-UHFFFAOYSA-N 455.319 3.841 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222621914 LCPFHACMFJFYSC-JOCHJYFZSA-N 491.629 3.541 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C 222880039 BETWYVYGOWVVRF-IBGZPJMESA-N 491.629 3.541 0 40 JHAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223194172 QNQULEMFQHFUFZ-UIOOFZCWSA-N 490.677 3.633 0 40 JHAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223293155 GVHHZYDEMXZMSH-YADHBBJMSA-N 450.564 3.662 0 40 JHAB COc1ccc(-c2nnsc2C(=O)OCCNC(=O)c2cccc(C(F)(F)F)c2)cc1 223839783 PHNJIXXJYMVTON-UHFFFAOYSA-N 451.426 3.819 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)s2)cc1 224007796 HIZHEXWYEBUBCI-GFCCVEGCSA-N 452.508 3.585 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(CN4CCOCC4)c3)ccc2C)cc1 224727554 ODWFJVRKOBKOQH-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB CCOc1ccc(C(=O)NCCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccccc1 224810206 UNVXKKJOCQOVOK-UHFFFAOYSA-N 452.576 3.879 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)ccc1OC 225285675 LWCNLIPZWRSLIF-VXKWHMMOSA-N 452.536 3.754 0 40 JHAB Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)n1 225720059 CBHRZRSZSXTKOD-UHFFFAOYSA-N 458.565 3.823 0 40 JHAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(S(=O)(=O)c3ccccc3F)C2)ccc1Cl 257200907 AFHPUVFAKRAIKN-NRFANRHFSA-N 454.951 3.513 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3cc(Br)ccc32)C1 260734245 HBXVBYWZDGGEOY-HNNXBMFYSA-N 497.386 3.587 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260942352 IVQXOGWTHUODBM-CVDCTZTESA-N 491.629 3.622 0 40 JHAB COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 408553372 VNZOFCNRVYSVEU-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 408595865 VNUJVGGAABXUGK-UHFFFAOYSA-N 467.758 3.589 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C2CCCCC2)cc1 408636255 MVZYTHRSLQQWMH-UHFFFAOYSA-N 485.650 3.758 0 40 JHAB COC(=O)CSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OC)cc2OC)N1 408988390 HVFISPXGUXMEDU-NRFANRHFSA-N 455.536 3.523 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccccc2Br)C1=O)N1CCN(c2ccccc2)CC1 409012587 KOFFWIHJOAEIBQ-XMHGGMMESA-N 486.391 3.834 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 409060126 TUDXCKLZHOWJBO-OAQYLSRUSA-N 495.605 3.768 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409065310 FWPBUEVYKQGMSS-UHFFFAOYSA-N 470.522 3.750 0 40 JHAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 409134939 PAPPHNVGDUKUMP-HNNXBMFYSA-N 463.456 3.602 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409145897 QMQRQOUZZMTSBM-QGZVFWFLSA-N 468.531 3.530 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O[C@H](C)C(=O)O 409235769 BMTNAUTVKJNVIP-JVVDOCDTSA-N 470.503 3.531 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccccc1)c1ccc(C)cc1 409390877 XWFUIJKIXFORMH-UHFFFAOYSA-N 452.576 3.866 0 40 JHAB COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414638 ZFARUARGHXSSAZ-FQEVSTJZSA-N 476.529 3.996 0 40 JHAB CC(=O)NC1CCN(C(=O)C[C@]2(COc3cc(C)c(Cl)c(C)c3)CN(CC(C)C)CCO2)CC1 585283203 DDEGDFHGLKRGLF-AREMUKBSSA-N 494.076 3.580 0 40 JHAB CC(=O)N1CCC(C(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)CC1 643559426 WFTBCAFEZAKGNP-SANMLTNESA-N 490.044 3.890 0 40 JHAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2csc(C)n2)Cc2ccccc21 643579965 NLGPLSVKPMRWFL-UHFFFAOYSA-N 484.666 3.651 0 40 JHAB COc1cc2cc(CN(Cc3ccco3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC 895156 HJZDJQZJFWVWAL-UHFFFAOYSA-N 453.520 3.808 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 2293144 YFKMXANDSJDYKY-FNGUVFISSA-N 452.601 3.983 0 40 JHAB O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc(F)ccc21)Nc1ccc2c(c1)OCO2 2688490 PWGDIBUGBKBIHJ-UHFFFAOYSA-N 462.408 3.878 0 40 JHAB CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nnc1-c1nn(C)cc1Cl 2768401 XGFLBGGBNGPXME-UHFFFAOYSA-N 468.992 3.548 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1C 3386453 HVZSWGBVLKEDKK-UHFFFAOYSA-N 486.601 3.852 0 40 JHAB COc1cc(Br)c(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c1 4100905 QLIMQLORTCABHO-IBGZPJMESA-N 475.339 3.880 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccccc1 6631371 JELHTUAGLRAZIK-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 8587375 TUKLNMZFQOZEHX-UHFFFAOYSA-N 467.056 3.931 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCOC(C)C 8612101 KHHHWAJYWZQXKI-HHHXNRCGSA-N 460.530 3.982 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1 8683822 BSVDZTKXCGQIBQ-UHFFFAOYSA-N 474.590 3.753 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 8696109 HXCIFDQWZQOMLL-UHFFFAOYSA-N 497.820 3.552 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4F)cc3)CC2)c1 8903481 SXFRMOMQBIFZOR-UHFFFAOYSA-N 493.535 3.823 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)cc1 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492.648 3.995 0 40 JHAB Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1 9519680 FTJSIVJBVMOKPF-UHFFFAOYSA-N 467.591 3.683 0 40 JHAB CCn1c(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)nnc1N1CCOCC1 9549125 ZGWGDYWJEXIXMP-UHFFFAOYSA-N 489.605 3.718 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1 9562492 MIBCZKCSNGQSCI-UHFFFAOYSA-N 491.562 3.943 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nc2cc(S(N)(=O)=O)ccc21 9635246 BBGUYDPIUJMYCO-UHFFFAOYSA-N 487.632 3.866 0 40 JHAB O=C(OCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccccc1 9666567 XFMMLJGPKHUUFL-UHFFFAOYSA-N 473.576 3.860 0 40 JHAB CC(=O)c1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCOCC3)n2)cc1 9730827 RXZRZJZTQNKEOE-UHFFFAOYSA-N 465.354 3.526 0 40 JHAB CCCn1c(CSc2nc3ccccc3[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9910553 ZIUBMRPOFNRABE-UHFFFAOYSA-N 471.608 3.636 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(Br)c1 10041100 MQZUFEZKTKQNRR-SNVBAGLBSA-N 462.163 3.517 0 40 JHAB C[C@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1S(=O)(=O)c1cc(Cl)ccc1Cl 10119355 RFHPQHGXBQUKPE-ZDUSSCGKSA-N 475.419 3.918 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)c1 10371151 GXQQLCRYNKRBBS-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB COc1cc(NC(=O)COC(=O)c2ccc(OC)c(Br)c2)c(OC)cc1Cl 10980433 POLYFRHWRYGWPD-UHFFFAOYSA-N 458.692 3.924 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12311867 KNCHOJPYVGSHEP-PCCBWWKXSA-N 454.567 3.832 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487367 AHCKETUEBUINSQ-XMMPIXPASA-N 475.476 3.832 0 40 JHAB CC(C)(C)C(=O)/C=c1\s/c(=C\c2c(F)cccc2Cl)c(=O)n1CC(=O)N1CCc2ccccc21 12566144 AMZQFWMBLLKZLN-TXTIPQTISA-N 499.007 3.516 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c23)cc1 12697917 PGBWVPOEAJTPMF-UHFFFAOYSA-N 476.514 3.553 0 40 JHAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cs1 12851876 NEPPHPCWFUYGNL-PMACEKPBSA-N 467.547 3.521 0 40 JHAB CN1O[C@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(C)(=O)=O)C[C@H]1c1ccccc1 12949894 ZFOKARMHCKTADK-RDJZCZTQSA-N 478.924 3.744 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc(C)c1CC 13075952 MKDBYGPKIQABMU-INIZCTEOSA-N 476.576 3.780 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C(C)(C)C)CC2 13086015 QJEBRQSVBLOVRF-QHCPKHFHSA-N 464.518 3.794 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C1CCC1)CC2 13086037 VMHZFDVZPXRDKP-DEOSSOPVSA-N 462.502 3.548 0 40 JHAB Cc1cc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)cc(C)c1O 13139042 KGGGPXXNLKGHEZ-QGZVFWFLSA-N 499.658 3.857 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)no1 13496112 CAJOBKIATXITSO-UHFFFAOYSA-N 471.520 3.565 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13501130 GETJAZDMEZYLEM-OAQYLSRUSA-N 466.586 3.672 0 40 JHAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13505497 QUOMQJAUYGIGSJ-AREMUKBSSA-N 472.568 3.975 0 40 JHAB COc1ccc(C(=O)CSc2nnc(-c3ccccn3)c(-c3ccccn3)n2)cc1NC(C)=O 13566517 HEYKZZRGTABUPQ-UHFFFAOYSA-N 472.530 3.938 0 40 JHAB CC(C)[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 13691911 NXEQFQHFLOHVAE-CHCBTGSZSA-N 494.526 3.515 0 40 JHAB Nc1nc(COC(=O)c2ccc(OCC(F)(F)F)nc2)nc(Nc2ccc(Cl)cc2)n1 14169549 GJPJUMAFHCCJHP-UHFFFAOYSA-N 454.796 3.544 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2Cl)CC1 14276749 SOKYAPZJSWKESQ-UHFFFAOYSA-N 475.014 3.599 0 40 JHAB COc1ccc(C(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2Cl)cc1S(=O)(=O)NC1CC1 16107468 PQIZLANFGBTENT-LJQANCHMSA-N 494.997 3.602 0 40 JHAB COc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1 16845571 BDUCEJAMTBUKDK-UHFFFAOYSA-N 499.658 3.814 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)N1CC(=O)Nc2ccccc21 18523230 HHYQUBPEEPXZJG-MWTRTKDXSA-N 470.481 3.671 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1 22349610 PGFVJEJEUFFWQQ-UHFFFAOYSA-N 450.438 3.947 0 40 JHAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1 22383062 NVAUYNHLZLUJID-UHFFFAOYSA-N 484.578 3.579 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2cc(C)c3ccccc3n2)N2CCOCC2)cc1 23883510 MZFJWSNPPXVROX-HSZRJFAPSA-N 451.592 3.834 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1cccc(Cl)c1 24260824 KZAXNXXMBUUODO-GUYCJALGSA-N 457.379 3.942 0 40 JHAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc(=O)oc2c1 24302613 PUGRSICRHNNQTO-UHFFFAOYSA-N 461.923 3.896 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)c1 24612125 XDSCXBYRDDKIDR-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB COc1cc(OC)cc([C@H](NC(=O)CSCc2cn3cc(C)ccc3n2)c2nccn2C)c1 24987957 CYWOVGZTJWROMC-QHCPKHFHSA-N 465.579 3.532 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCOCC1 26117244 IPSOTASYBSUVKA-UHFFFAOYSA-N 475.419 3.666 0 40 JHAB C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(CC(=O)N[C@H](C)c2ccccc2Cl)CC1 26630582 NYFSJZHBVHRHOF-MOPGFXCFSA-N 468.001 3.870 0 40 JHAB CC(/C=C1\SC(=O)N(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O)=C\c1ccccc1 28464718 RMHVHHQWVLFWDD-GEZYKDBCSA-N 485.587 3.736 0 40 JHAB COc1ccc(C(=O)Nc2nc(CN3CCC[C@H](C)C3)cs2)cc1S(=O)(=O)NC1CCCC1 28682376 GRDVRFWWQQYIJK-INIZCTEOSA-N 492.667 3.857 0 40 JHAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32731383 COBYJKKPQCELGX-CQSZACIVSA-N 470.879 3.717 0 40 JHAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 32842936 XRJAUBFHRSXKFL-UHFFFAOYSA-N 470.976 3.980 0 40 JHAB O=C(Nc1ccc(OC(F)F)cc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 40016157 YHIDFFCCRBJANX-UHFFFAOYSA-N 474.445 3.511 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)cc1 41158089 UZVWZXAVEONMGL-KRWDZBQOSA-N 468.531 3.689 0 40 JHAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccccc3)nc12 45943655 BAKYQWRTQINQIE-UHFFFAOYSA-N 487.604 3.968 0 40 JHAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NCc5cccnc5)CC4)nc23)c1 49421399 QVIBGZKZPDXJJI-UHFFFAOYSA-N 459.575 3.888 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(F)(F)F)cc1 57270880 MKKCJCRPBOPXRZ-PMACEKPBSA-N 461.484 3.639 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(C)cc2Cl)c1=O 57490773 RTGSMKWDMHWQIL-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)N1CCN(c2ncccn2)CC1 58170300 IBLJKZBHPWXXHT-LAUBAEHRSA-N 464.957 3.611 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccsc2)c2ccccc2)cc1S(=O)(=O)N(C)C 58179881 ZXUHAQMFSPVPME-UHFFFAOYSA-N 459.593 3.652 0 40 JHAB COC(=O)c1occc1CN(C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)[C@@H](C)c1ccccn1 62602255 ZTIRZVFOPHYLAC-KRWDZBQOSA-N 497.573 3.553 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205115 TYFITOWGORPLCX-DEOSSOPVSA-N 483.012 3.950 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205166 AUTOFQICEBNXKO-JOCHJYFZSA-N 489.403 3.987 0 40 JHAB Cc1cc2nn(CC(=O)NCCC3=CCCCC3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226427 UFUMQMSGPJZNGC-UHFFFAOYSA-N 459.472 3.892 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc1Cl 67255219 JPCSYAPSGZYCCD-UHFFFAOYSA-N 490.965 3.607 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(F)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 101342533 ICZYIQCAMFQCRZ-KIHHCIJBSA-N 453.473 3.896 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 107938012 ZRCZXYNUWDLSIB-CQSZACIVSA-N 473.986 3.628 0 40 JHAB COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)C[C@@H](Sc4cccc(N)c4)C3=O)cc2)c1 113513016 LQQIDQNCTOHRLP-HSZRJFAPSA-N 490.537 3.741 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O 113966049 YFIBHEZFOIBBAB-UHFFFAOYSA-N 491.013 3.631 0 40 JHAB COC(=O)[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 123287493 JCWFWRFSLXZQBP-BHQVQILGSA-N 462.583 3.861 0 40 JHAB COc1cc(OC)c([C@H]2CCN(C)C[C@H]2OC(C)=O)c(O)c1C(=O)CC(=O)c1ccccc1Cl 205020233 UHNKFJPOIBHQEC-KSFYIVLOSA-N 489.952 3.869 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222447218 MSBQPHAPIDNREM-QHCPKHFHSA-N 463.578 3.703 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 222641695 UCGXBYUMWNUPFO-UHFFFAOYSA-N 460.537 3.548 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCc2ccco2)cc1 222960631 PHLJCLZQYHHFKU-GOSISDBHSA-N 466.534 3.582 0 40 JHAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(OC)cc1)S(C)(=O)=O 223725375 HZNUMEMDSCWEIY-OAQYLSRUSA-N 462.612 3.733 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223768133 RCMCXCYSYZOWTG-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223803799 VGMUGGOQOUKYLU-QFIPXVFZSA-N 494.057 3.830 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 223904777 FOBAJAMUIPXLAK-UHFFFAOYSA-N 458.511 3.815 0 40 JHAB CCCC[C@H](CC)CNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 223987104 XSKMAKZUXJIKOZ-IBGZPJMESA-N 460.596 3.986 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1I 224005498 VTQUSQAHULIOMG-UHFFFAOYSA-N 471.238 3.797 0 40 JHAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1COc1ccccc1 224091289 TVOGZLSIQOWJDF-UHFFFAOYSA-N 460.530 3.961 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(C(C)(C)C)ccc4O3)ccc21 225109266 VUFJRUXEMGFENP-LJQANCHMSA-N 489.619 3.546 0 40 JHAB COc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)c(OC)c1 225147947 HKNWIJKWOPFOFO-UYRXBGFRSA-N 452.463 3.724 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225448892 IEOCZKLFLVXLOR-FGZHOGPDSA-N 487.666 3.607 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225528823 RKMMXLAWHDADPE-UHFFFAOYSA-N 467.538 3.680 0 40 JHAB Cc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC(C)(C)O2 225539121 HOXKNDXEEREAQX-UTKZUKDTSA-N 460.571 3.953 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225589851 MIGMMXXYOPHNKX-IBGZPJMESA-N 491.629 3.657 0 40 JHAB CNC(=O)C1(CC2CCNCC2)CCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)CC1 257257561 KQCZAFVIFLVUKM-UHFFFAOYSA-N 467.585 3.763 0 40 JHAB O=C1O[C@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1CCc1ccccc1 257315832 VCYBDQQRMSJCEF-MHZLTWQESA-N 458.562 3.991 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O 260939885 ZYULJPPQMKJOJR-HSZRJFAPSA-N 487.666 3.595 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408556002 BSRPAXHCUUGZTB-LLVKDONJSA-N 450.866 3.981 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)c1 408584137 MDEKGSUSHHICGD-UHFFFAOYSA-N 487.965 3.794 0 40 JHAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408598029 YXMNUUZSLKDQOX-ZGRWHYIRSA-N 482.433 3.518 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(C)c2)cc1C 408674765 HHGRRMJZLDAVNA-UHFFFAOYSA-N 467.547 3.529 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSC3CCCCC3)CC2)cc1 408694098 BHZLPHDJPAUCAN-UHFFFAOYSA-N 456.699 3.991 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccccc1OCC 408738991 QYKSVFJCUABRDL-CNSVBDKNSA-N 468.600 3.567 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 409129392 FYWCUDZFOBIZAG-QFIPXVFZSA-N 471.557 3.936 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C)n3)C2=O)ccc1Cl 409158127 XKCSMPCAMPOABM-LICLKQGHSA-N 459.911 3.895 0 40 JHAB Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2ccccc21 524729013 WZXSKDXMDFFNRP-HEKZAOSPSA-N 455.599 3.768 0 40 JHAB biogenic CC(C)n1cnc([C@@H]2CN(C(=O)Cc3cccc(F)c3)C[C@@]23CCCN(CC2CC2)C3=O)c1 585106964 MJENNPOMMRLNGA-NVQXNPDNSA-N 452.574 3.790 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCn1cc(C)cn1 585271106 JKJWGJGNJBUSHE-UHFFFAOYSA-N 465.594 3.993 0 40 JHAB Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643563947 MNSBYWKZZIJMMD-UHFFFAOYSA-N 496.652 3.588 0 40 JHAB CN(C)CC(=O)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1 643566639 UVRYCPXBPJGLOV-UHFFFAOYSA-N 483.056 3.879 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN(C)C)Cc3ccccc31)N2CCC(C)C 2037942855 IEGJTSUUXLPXNP-RPWUZVMVSA-N 456.675 3.993 0 40 JHAB CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(C)cc1C 707298 UGSIINJSWYSWNO-UHFFFAOYSA-N 462.593 3.550 0 40 JHAB CCc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1376317 DTKRKJIBJZFLGA-VWLOTQADSA-N 457.534 3.635 0 40 JHAB O=C(OCCCN1C(=O)c2ccccc2C1=O)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 1792161 CKEGELZHMALJAN-UHFFFAOYSA-N 479.492 3.947 0 40 JHAB O=C(CSc1nnc(SCC(=O)N2CCc3ccccc32)s1)N1CCc2ccccc21 2635814 FKFIZCZQTVWLGT-UHFFFAOYSA-N 468.629 3.901 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 2659220 UOHADROJPQHYDY-OAQYLSRUSA-N 464.031 3.937 0 40 JHAB O=C(NCc1ccccc1Cl)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 2959390 FUPSDWJVWUHZJA-IAGOWNOFSA-N 470.403 3.604 0 40 JHAB O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1ccccc1 3241014 KACCGLMZHQIILH-HXUWFJFHSA-N 470.572 3.608 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc2ccccc2c1 3386888 AMWKUWYMBMKFGC-CSHXORCISA-N 472.950 3.797 0 40 JHAB CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1 3418905 MUICVMUOZKUMKP-JOCHJYFZSA-N 487.940 3.899 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1 3545219 MYKMXJRWFHGANT-UHFFFAOYSA-N 473.967 3.603 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1 3621738 AAEMVHXLRVVJTP-UHFFFAOYSA-N 466.353 3.663 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 3664786 VIMNWAZAORXKOB-SFHVURJKSA-N 484.574 3.785 0 40 JHAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NCCc1ccccc1 6193311 UGTNGALGQHGXKU-UHFFFAOYSA-N 496.677 3.806 0 40 JHAB CCOc1cc(CNC(C)C)cc(I)c1OCC(=O)NCCc1ccccc1 8437916 GBWHYDYSFPBVCD-UHFFFAOYSA-N 496.389 3.926 0 40 JHAB Cc1ccccc1C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1 8607380 HBUOGBNTTMKJCC-UHFFFAOYSA-N 460.515 3.946 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCOc1ccc(Br)cc1 8749088 SYSIJFWOMCIQRC-UHFFFAOYSA-N 471.373 3.506 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2nc(-c3cccs3)n[nH]2)ccc1C 8965751 RSYKVAJZTSHKCB-AWEZNQCLSA-N 479.653 3.991 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)c1 9094888 FBENJXCPDWZQNS-OAQYLSRUSA-N 474.966 3.886 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2)cc1 9126660 MBQBCJFVCYBBMW-UHFFFAOYSA-N 464.572 3.918 0 40 JHAB Cc1cccc(-n2nnnc2S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 9491751 PQTWJYLOIJHLEX-HNNXBMFYSA-N 492.527 3.945 0 40 JHAB O=C(c1cnc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9509391 NHCBZOPUKNZPNH-UHFFFAOYSA-N 450.347 3.688 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9513256 NWACIEGICVCRMD-MRXNPFEDSA-N 458.609 3.712 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 9632752 LQHXYLJIHPZCEL-UHFFFAOYSA-N 453.524 3.965 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCCN1C(=O)c2ccccc2C1=O 9634664 SHTMPJAUILZTFW-SFHVURJKSA-N 495.384 3.684 0 40 JHAB Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 9730710 RHKJLWSIMPHFGO-HMAPJEAMSA-N 462.552 3.841 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 9739346 ZFQIYXCBIGXUDU-UHFFFAOYSA-N 454.476 3.575 0 40 JHAB CCCCn1c(CCC(=O)NC2CCCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9949052 KMKFWTIPDDXIDY-UHFFFAOYSA-N 490.670 3.629 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2ccc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974207 CCVQUOZGWJOQJO-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCC1 10119364 QAMLYXMLGJOMME-UHFFFAOYSA-N 475.419 3.919 0 40 JHAB COc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(Cl)cc4)CC3)sc2c1 10219144 YXOYUFFHAUXDQT-UHFFFAOYSA-N 494.038 3.861 0 40 JHAB Cc1cccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)c1 10273792 YIQGGJLKBPQODB-XMMPIXPASA-N 466.946 3.810 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10338784 ACYRJHYPCHGZDC-OAHLLOKOSA-N 482.002 3.672 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10372229 PAZHQMBDDAJFNA-UHFFFAOYSA-N 459.612 3.970 0 40 JHAB CCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)cc2C)CC1 11323729 FYLLBFZMSFPISH-UHFFFAOYSA-N 498.693 3.793 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(N3CCCCC3)n2Cc2ccco2)cc1 12215721 TZSPUXHKMIGEKM-QGZVFWFLSA-N 455.584 3.715 0 40 JHAB O=C(NCc1ccco1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 12655635 JSWOCPQBNJCDSJ-ZDLGFXPLSA-N 469.291 3.858 0 40 JHAB COc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC 12706030 SWXJBIDFKLBUSK-APWZRJJASA-N 460.958 3.683 0 40 JHAB O=C(Nc1nc2c(F)cc(F)cc2s1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 12849981 SFRODSXKMDHRJQ-LLVKDONJSA-N 455.483 3.753 0 40 JHAB C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NC[C@H]3CCCO3)C(=O)N21 12882771 SPIVHLTXIBZMJV-MCFFVMPBSA-N 458.518 3.531 0 40 JHAB biogenic O=C(CN1CCN(C(=O)/C=C/c2ccccc2Br)CC1)Nc1ccccc1Cl 12987049 UCNSXVYWYNCTDN-MDZDMXLPSA-N 462.775 3.899 0 40 JHAB COc1ccc(OCCN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 13009824 BWFUBPAHALFUAZ-UHFFFAOYSA-N 468.575 3.980 0 40 JHAB CCOc1cc2c(cc1CNC(=O)[C@H](CCSC)NC(=O)c1cccc(C)c1)O[C@@H](C)C2 13027874 NEQPCRPCIQEOPQ-UWJYYQICSA-N 456.608 3.885 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 13030297 WQHYKNFUVAUHKL-UHFFFAOYSA-N 453.608 3.963 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501577 WKUXLTOVVMWQNP-UHFFFAOYSA-N 480.590 3.653 0 40 JHAB Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1C[C@H](Cc2ccccc2)CCN31 13591412 APDDBZFQGFATJW-GBXCKJPGSA-N 482.584 3.964 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 13674284 LJLKOUNYJCAQMV-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB Cc1cccc2sc(NC(=O)CSc3nnc(CCNC(=O)c4ccccc4F)n3C)nc12 13956438 BJNSVYJFNGUERU-UHFFFAOYSA-N 484.582 3.576 0 40 JHAB COc1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)n2)cc1OC 14128979 GGTULNSYXLHNHX-INIZCTEOSA-N 480.575 3.858 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O)[C@H]1CCS(=O)(=O)C1 21126653 LTWZYRIYMQZODQ-WMZOPIPTSA-N 453.601 3.610 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)NC2CCN(C(=O)c3ccoc3)CC2)[C@@H]1c1ccccc1OC 22900912 DKIXHZFKLMUYTP-DHLKQENFSA-N 481.593 3.789 0 40 JHAB Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1 23181292 RELLPZMESAZHJA-CJFMBICVSA-N 494.636 3.880 0 40 JHAB CCOC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31430179 AYIQTEGLGSNULP-FKCDAAJZSA-N 499.560 3.957 0 40 JHAB CNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc12 32871152 RYRJLUXDUZYSKT-UHFFFAOYSA-N 471.608 3.577 0 40 JHAB CCCn1c(-c2ccncc2)nn(CN2CCN(Cc3nc(-c4ccsc4)no3)CC2)c1=S 32935391 LAWKGSNRPFTFAC-UHFFFAOYSA-N 482.639 3.773 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1OC 33374705 ULDYABWZSITBCZ-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1c(Cl)cccc1Cl 34853962 KMXMQWFKLBBVDE-NTEUORMPSA-N 454.379 3.550 0 40 JHAB CCCOc1ccc(CNC(=O)CCc2nnc3n(CCC)c(=O)c4sccc4n23)cc1 35528273 YYSBRDBUASGHSX-UHFFFAOYSA-N 453.568 3.554 0 40 JHAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)cc1)[C@@H](C(=O)NCCc1ccccc1)C2 35754343 OMGQVHMEAJNHTK-RUZDIDTESA-N 487.600 3.737 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)N(C)C)cc1 36398755 IIEYDYFSKQRVML-HTAPYJJXSA-N 494.057 3.802 0 40 JHAB O=C(NCc1cccs1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487436 ZIPIIROUGFPACD-UHFFFAOYSA-N 482.052 3.904 0 40 JHAB CN1CCCN(c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2F)CC1 40145540 DISWUMWAPONCBT-UHFFFAOYSA-N 471.536 3.919 0 40 JHAB COc1ccccc1N1CCN([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 58085857 JJAXLEWDBLIFSO-RTWAWAEBSA-N 464.031 3.760 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)c1C 61695593 BMTUJKUSZHJHCB-UHFFFAOYSA-N 497.599 3.927 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)Cn1nc2c3c4c(sc3ncn2c1=O)CCCC4 64945658 SCQLBTOUCXPRDB-UHFFFAOYSA-N 457.943 3.594 0 40 JHAB C[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Br)cc4F)c(=O)c3s2)C1 67226151 VWNGNMIOVJZYFH-LLVKDONJSA-N 480.363 3.630 0 40 JHAB CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 100033916 KNOBJBFPBOCMOO-MOPGFXCFSA-N 470.327 3.504 0 40 JHAB CN1C(=S)S[C@@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2c2ccccc2)C1(C)C 100687777 PFLZKMORWYXNMB-OEMYIYORSA-N 453.589 3.601 0 40 JHAB Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3c(NC4CCCCC4)c4ccccc4oc3=O)ccc21 101095125 IFZIDAHIQKGVLH-UHFFFAOYSA-N 482.562 3.529 0 40 JHAB NC(=O)C1(C2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 101544673 FUCVRTUMBNWVRI-SFHVURJKSA-N 452.382 3.773 0 40 JHAB C[C@@H](NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222729229 ZEUBMAVVUBTYHM-OAHLLOKOSA-N 486.512 3.900 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222864215 GTUURKYFTMTBQO-SFHVURJKSA-N 459.546 3.752 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)S(C)(=O)=O)cc1 223168512 WRQXHTSCUDNUEJ-OAQYLSRUSA-N 460.596 3.968 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223169334 HCFUWMUIZIGRKD-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1 223201301 HCTYZCRRKRWELT-ZEQRLZLVSA-N 492.601 3.735 0 40 JHAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223201440 OGLSHLCUPDYMOW-RPWUZVMVSA-N 492.601 3.735 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1OC 223286632 ISOBGSZPOUDAEB-KRWDZBQOSA-N 478.611 3.788 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1C 223505300 BKZJFKTYQUPMRP-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 223884040 AIBLHSPYQIUHIJ-UHFFFAOYSA-N 468.575 3.535 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCSCc1ccc(Cl)cc1 224546632 FHRSUOFRTYSYBN-UHFFFAOYSA-N 471.044 3.581 0 40 JHAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225050588 ILRPJZSJIYSUMI-NRFANRHFSA-N 487.666 3.562 0 40 JHAB Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)C(=O)NC(C)C 225493037 RUJABGMRRZTUCH-NRFANRHFSA-N 495.645 3.711 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc(C(=O)OC)c1 225584498 CWRHUROHKGJDCS-UHFFFAOYSA-N 462.905 3.903 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 225591925 XWADKEPZSJOKON-OAHLLOKOSA-N 498.336 3.751 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225726937 YRWJAGKVVPKCOT-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 225906888 YJUSBJHXKBWIHH-SFHVURJKSA-N 484.449 3.609 0 40 JHAB CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 226015806 GMOXXKQUJZNCOB-UHFFFAOYSA-N 467.517 3.990 0 40 JHAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500481 QERZYBGWZRVMCH-CTNGQTDRSA-N 480.569 3.903 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2nccn4cccc24)C3)c1 257290183 QBXPRJYCMMTDNK-GOTSBHOMSA-N 472.589 3.961 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(C)(C)Oc2cc(OC)ccc21 260773219 ZQKAIYLASOSANE-LEWJYISDSA-N 476.595 3.667 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)cc1 408660907 MAALONNMEWLRKM-OBOXTYGSSA-N 496.563 3.765 0 40 JHAB COCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Br)cc2)n1 408692500 NVROQWUTDDAXFD-UHFFFAOYSA-N 480.160 3.836 0 40 JHAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(C/C=C/c2ccccc2)CC1 408705130 YOVQIKHLEFZIBF-UXBLZVDNSA-N 475.614 3.986 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O 409091474 USKQUPHJXYKIOC-FHXOWUIVSA-N 471.487 3.570 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)c1 585274973 SLEWOQXZBLXVJJ-NDEPHWFRSA-N 479.621 3.865 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC[C@H](O)C3)ccc21 643575824 OXMDANIMJZRWRY-VWLOTQADSA-N 471.642 3.582 0 40 JHAB CC(=O)Nc1cccc(Cn2c(C(=O)Nc3ccccn3)nnc2N2C[C@H](C)CC(C)(C)C2)c1 1508296673 APAXAGYIBHGCIP-QGZVFWFLSA-N 461.570 3.805 0 40 JHAB CC[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)C1 1087554 OAXVCNHNRMJVBN-MRXNPFEDSA-N 469.632 3.913 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)o1)c1cccc(C(F)(F)F)c1 2181038 SSDVTSGWMJDWNX-UHFFFAOYSA-N 466.441 3.839 0 40 JHAB CC(=O)N/C(=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCc1ccccc1 2260227 ZQAFJYZHCFMRRM-JLPGSUDCSA-N 464.543 3.556 0 40 JHAB Cc1cccc2nc(Cn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c4c5c(sc43)CCC5)cc(=O)n12 2498443 IIJSTLMMDJFSNU-UHFFFAOYSA-N 490.972 3.721 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)n(CCCO)c2nc3ccccc3nc12 3182757 SXVHEFXHILTSHL-UHFFFAOYSA-N 487.310 3.751 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C 3430998 YPYXGRWPLSTUFP-AWEZNQCLSA-N 462.333 3.904 0 40 JHAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1Cl 8592353 HEDMHTSWQCKZBX-UHFFFAOYSA-N 482.945 3.915 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)cc1C 8673839 PEAQEJKXQQJSQB-UHFFFAOYSA-N 471.604 3.882 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)cc1 8770171 LJNRXTYWYPAJCR-UHFFFAOYSA-N 478.599 3.945 0 40 JHAB COc1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/C(=O)c3ccc(Cl)cc3)s2)cc1 8770727 RBFPTUNQAGKEKT-FLFQWRMESA-N 456.955 3.963 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC)cc2OC)c1 8826370 AQKQLZPSBAGBGY-UHFFFAOYSA-N 461.584 3.587 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC(c2nnc3ccccn23)CC1 8855704 KNUULUBTDNORAJ-UHFFFAOYSA-N 487.585 3.501 0 40 JHAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(C)n1CC(F)(F)F 8881492 XFVLEOMKFWPPGT-UHFFFAOYSA-N 453.486 3.735 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1C 8899462 KBQOHUGUVHFVEA-UHFFFAOYSA-N 469.519 3.658 0 40 JHAB Cc1ccc(CN(C(=O)c2nc(SC(C)C)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8916754 QUSSBLXAOVHFAP-MRXNPFEDSA-N 454.017 3.768 0 40 JHAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1)C(=O)N1CCc2ccccc21 8981798 SAYZQTVSHREYBK-SJORKVTESA-N 491.009 3.895 0 40 JHAB CCOc1ccc(-n2c(-c3ccc(OCC)c(Cl)c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9014034 HCSAFOQKOSHJMX-UHFFFAOYSA-N 493.951 3.793 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9209233 BCDZNPJMBOXZTR-UHFFFAOYSA-N 479.602 3.661 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]12 9242734 ZHVCBNYGCFKZDY-PBWVOLNLSA-N 476.385 3.672 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)c(C)c1 9290423 PJSCYISROYHHDR-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB CC[C@]1(c2ccccc2)C(=O)N(C(=O)c2ccccc2)C(=O)N(C(=O)c2cccc(F)c2)C1=O 9292066 IFCKVFSLABSWPK-SANMLTNESA-N 458.445 3.945 0 40 JHAB Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302569 UIXAIQWTBMNCPD-UHFFFAOYSA-N 498.421 3.763 0 40 JHAB Cc1cc(C(=O)CSc2nnnn2C(C)(C)C)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9366592 RRPLCVIFRVBBLU-UHFFFAOYSA-N 479.610 3.608 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 9407603 MLAQLZSKAUFZPB-HQRMLTQVSA-N 450.354 3.654 0 40 JHAB O=C(COc1ccc(Br)cc1)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 9424804 CPEALFVBHFHSGY-QGZVFWFLSA-N 472.788 3.697 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 9428586 MQNFPSZYJIYOGD-KAOXLYBCSA-N 488.906 3.996 0 40 JHAB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9450888 ZVTAKLNFXOPQJF-UHFFFAOYSA-N 456.564 3.548 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)c1 9493748 LGJVAAVZQZTFGY-UHFFFAOYSA-N 486.921 3.597 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)NCCSc1ccc(Cl)cc1 9585857 ULKCDOUYYSYYTB-UHFFFAOYSA-N 486.084 3.910 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 9665934 MCRKMADUYXJLKJ-UHFFFAOYSA-N 450.516 3.542 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)cc1 9712472 PXQRGVNTUNHNMC-CYBMUJFWSA-N 493.010 3.651 0 40 JHAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1OC 9713100 SJRJAEMGGVKVMI-UHFFFAOYSA-N 490.545 3.663 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCCCC4)cc3)C2=O)cc1 9723427 LKRYOIAGBUWBPQ-MHZLTWQESA-N 478.593 3.957 0 40 JHAB O=c1[nH]c(CSc2nnnn2C[C@@H]2CCCO2)nc2scc(-c3ccc(Cl)cc3)c12 10028738 VASWEECADQUQQJ-ZDUSSCGKSA-N 460.972 3.763 0 40 JHAB COc1cc(N[C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)ccc1N1CCCC1=O 10185060 KGGKJQBACGEREV-ZDUSSCGKSA-N 476.455 3.627 0 40 JHAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(F)cccc2s1 12140869 XHWLPUYXPOFCCS-UHFFFAOYSA-N 463.600 3.974 0 40 JHAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)C(c5ccccc5)c5ccccc5)CC4)ncnc32)cc1 12310223 CPBJULJRXGNPRL-UHFFFAOYSA-N 489.583 4.000 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n3nc(-c4ccccc4)nc3c3c4c(sc32)CCC4)c1 12391726 YGJGIIQCOQLYRY-UHFFFAOYSA-N 471.542 3.909 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1C 12557187 IAIBDKRNLDINSQ-UHFFFAOYSA-N 473.595 3.797 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1Cl 12564167 XXHLKBIZTCSBRU-IISPMBILSA-N 474.369 3.500 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 12675760 OIBHZIUZCOOSCL-UHFFFAOYSA-N 479.540 3.923 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12808059 VITYFFOTRFLCNJ-OYLFLEFRSA-N 466.538 3.609 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)N3Cc4cc5c(cc4C4(CCCC4)C3)OCCO5)ccc21 12980180 DWFYETSXZMIBPT-UHFFFAOYSA-N 482.602 3.773 0 40 JHAB C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 13005941 ZBNGBWGIAFSXTA-GFCCVEGCSA-N 450.490 3.567 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 13061218 JPUIMWUJWXSZIJ-QZTJIDSGSA-N 466.534 3.853 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1ccccc1F 13112261 XSKXECXIRNMCDY-UHFFFAOYSA-N 491.614 3.721 0 40 JHAB COc1ccc(Br)cc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)s1 13113304 BQTKOEPVLHOOBM-KAMYIIQDSA-N 472.382 3.929 0 40 JHAB O=C(c1csc(-c2ccccc2)n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13121179 OILYAYIJQLDCLX-UHFFFAOYSA-N 477.977 3.972 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c(O)c1 13146225 DJLPLWHUKNZBJE-UHFFFAOYSA-N 480.970 3.714 0 40 JHAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccccc4)cc3)nc2s1 13368601 UCCCCDSTAIWSKE-UHFFFAOYSA-N 450.520 3.700 0 40 JHAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499512 ZWXIWXWOZPABNA-QHCPKHFHSA-N 452.603 3.972 0 40 JHAB CCCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)c2ccccc2c1=O 14112056 JWTALLGESCSLJQ-UHFFFAOYSA-N 470.595 3.870 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 14906250 MYJGDIKBJGHYKJ-UHFFFAOYSA-N 464.849 3.512 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14908698 SOXCZKGROLEJDE-UHFFFAOYSA-N 484.496 3.922 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C)N1C(=O)COc2ccccc21 15019113 FQMQZNARTNMWIY-ZDUSSCGKSA-N 480.575 3.642 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 16188284 KDBUSMKZYJCMAR-UHFFFAOYSA-N 454.829 3.766 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(C)c3)nc2O)cc1 17308143 WUFLSZCGGPBWOG-UHFFFAOYSA-N 473.576 3.761 0 40 JHAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1O 18179531 PEZJQVAGNLQVMR-GPXNEJASSA-N 460.486 3.769 0 40 JHAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)C1CCN(C(=O)c2cccs2)CC1 18215962 FSGXZHDQYFFEMA-UHFFFAOYSA-N 460.909 3.896 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19236418 VUMYCKDXEUQECK-SANMLTNESA-N 483.620 3.845 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 20021907 YLNCVUFWHZJTJW-IBGZPJMESA-N 468.575 3.738 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 20483529 HDORPXTZUYXGKK-AWEZNQCLSA-N 481.405 3.958 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21 20573967 FXMDBCMQSNWLKD-RUZDIDTESA-N 477.517 3.752 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c(OC)c1 20628400 UCGXNNXMDPEGPK-UHFFFAOYSA-N 484.530 3.774 0 40 JHAB COc1ccc(C)cc1NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231195 HIFHIHMDWYBFPZ-UHFFFAOYSA-N 454.548 3.987 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccccc4OC)nn3)C2)n1 22484480 NTMWPJBICQHCMS-MRXNPFEDSA-N 481.578 3.569 0 40 JHAB COc1cc([C@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 22928673 XFMGDMHBUIKGSE-RUZDIDTESA-N 492.624 3.721 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22930438 QDYCAAYWBHYHTF-DNVCBOLYSA-N 474.955 3.610 0 40 JHAB CCNc1nn(CC(=O)Nc2cc(C)ccc2OC)c(N)c1-c1nc(-c2ccccc2C)no1 23125411 FCGWWLRLJODVDX-UHFFFAOYSA-N 461.526 3.878 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(C)c(F)c4)c3=O)n2)cc1OC 23125891 WCRKRLGOIWRDDN-UHFFFAOYSA-N 464.453 3.669 0 40 JHAB O=S(=O)(c1cccc(F)c1)N1CCN(Cc2c(-c3ccccc3)nc3ccccn23)CC1 23983096 GLSOKTMIBUTBOK-UHFFFAOYSA-N 450.539 3.647 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24607015 RFUUZLIHLHNGTM-FQEVSTJZSA-N 497.642 3.760 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCC(C)C)CC1 24611618 VUPIYINIOKWOIS-UHFFFAOYSA-N 471.623 3.561 0 40 JHAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@H](O)Cn2c3ccccc3c3ccccc32)C1=O 25223373 ZJEVWJKCZIPKMH-GDJIYFAZSA-N 469.541 3.948 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN2CCN([C@H](C)c3nc4ccccc4s3)CC2)c1 26893211 CSANXEKXHNVRIG-ZWKOTPCHSA-N 468.623 3.870 0 40 JHAB COc1ccc(-c2cc(NC(=O)CS[C@H]3CCS(=O)(=O)C3)ccc2OC(F)F)cc1 29475822 XNYVNJNDAOLEIG-INIZCTEOSA-N 457.520 3.822 0 40 JHAB NC(=O)N[C@H](CC(=O)NCCOc1ccc2ccccc2c1)c1cccc(Br)c1 30447028 ZJBIDJIWNHRQFX-HXUWFJFHSA-N 456.340 3.897 0 40 JHAB 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 30883682 QPYPEYKQWAVONX-CCDHNYAISA-N 463.622 3.956 0 40 JHAB biogenic,in-vitro CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 31108616 IHRVJFWEORKSTB-QGZVFWFLSA-N 476.480 3.794 0 40 JHAB CC[C@@]1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccccc5OC)cnc4c3cc2CO1 32070450 IRRYLGVEVIOVHR-DEOSSOPVSA-N 464.547 3.895 0 40 JHAB COc1cc2c(cc1OC)C(=O)[C@H](Sc1nnc(-c3cc(OC)c(OC)c(OC)c3)o1)C2 32087536 AUFBPSXVKRVDGQ-GOSISDBHSA-N 458.492 3.679 0 40 JHAB O=C1N[C@@H](c2ccc(F)c(Br)c2)C(=O)N1C[C@@H](O)COc1c(Cl)cccc1Cl 32932977 XGRRPHANEPHJOX-BMIGLBTASA-N 492.128 3.928 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325581 RENYPVQOYLGPPR-JOCHJYFZSA-N 499.036 3.834 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 33938643 IQBTZIBWLRYEFJ-GFXAMXPBSA-N 488.515 3.743 0 40 JHAB CCc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 33939850 OTIUDBMHFPOUGK-URAJONJJSA-N 499.611 3.992 0 40 JHAB O=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 35283145 SWBZEUGOQLTZNC-UHFFFAOYSA-N 456.593 3.925 0 40 JHAB Cc1cc(N2C[C@@H](C(=O)NCc3ccc(F)c(Cn4ccnc4)c3)CC2=O)ccc1Br 36397355 HHSXXUTZPBKRMX-SFHVURJKSA-N 485.357 3.811 0 40 JHAB CO[C@@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1 38515305 MTMDXAIUENDNDL-LPOZWGFCSA-N 469.548 3.574 0 40 JHAB Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c1 38828160 WEQYPGBPWWZETP-QFIPXVFZSA-N 485.588 3.910 0 40 JHAB COCc1nn2c(C)c(C(=O)Nc3ccc(F)cc3)nnc2c1-c1ccc(OC)c(OC)c1 40372640 PZJLRFRPCNURKW-UHFFFAOYSA-N 451.458 3.655 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 40399310 HLUQATJRYDFOKP-AWEZNQCLSA-N 453.886 3.548 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(C)CCOc2cccc(C)c2)c(Br)c1 48333484 AXBFCZXSEOBIGU-UHFFFAOYSA-N 456.358 3.634 0 40 JHAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57270715 OWZVFAKNNVOBRB-VWLOTQADSA-N 460.578 3.995 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12 87705934 QVZRUPJSPOMTTR-REWPJTCUSA-N 476.581 3.942 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 89825838 CJSWEIMOUMXDQP-QHCPKHFHSA-N 489.519 3.790 0 40 JHAB CCc1c(C)nc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1OC)N=C(Nc1ccc(OC)cc1)N2 101981771 MQMGJKQGVFTQCP-JOCHJYFZSA-N 479.537 3.589 0 40 JHAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 103459898 COKPZRLPVOQTPL-PBZQEHOFSA-N 462.933 3.587 0 40 JHAB COc1cc([C@@H]2N=C(N3CCC(Cc4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc(OC)c1O 104280068 WGDNDZWYGAAXQR-RUZDIDTESA-N 489.576 3.558 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 149097677 DKKMNZQUOWVJPY-DPWKNNTCSA-N 459.354 3.715 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 223498688 UJQVQAOINXHXPA-UHFFFAOYSA-N 470.547 3.684 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccc(Cl)cc1Cl 223874885 QTWZYZYLJOINAI-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1cc(Cl)ccc1Cl 224603640 UHBDKWGDBRJHNV-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB CCc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 224633491 AFAFMCHISAJTHK-UHFFFAOYSA-N 457.640 3.707 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224792088 ZJBSAZXNBHYRCP-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCOc1ccccc1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225823001 AKWQMZAWJCADSU-UHFFFAOYSA-N 490.622 3.542 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)ccnc12 257212228 CCLAOJJEVXYEJW-HSZRJFAPSA-N 483.576 3.624 0 40 JHAB CN1C(=O)C2(CCN(C(=O)c3ccccc3Cn3cccn3)CC2)C[C@H]1Cc1cccc(F)c1 257230027 GALVZTUJKUHHDS-HSZRJFAPSA-N 460.553 3.766 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260785078 LFDSHLOYDUUHMD-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)OCCO2 260836364 OOFRYTWUWVHCSX-LPHOPBHVSA-N 478.998 3.530 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261062543 OAHFVVLUMNVCRV-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)cc1 408581729 AFUWXMAICNVKPC-FQEVSTJZSA-N 488.606 4.000 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c1 408584053 LHXOOCXOXSENGF-UHFFFAOYSA-N 479.558 3.722 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)c1C 408598124 XDRGARYBVBBOKZ-UHFFFAOYSA-N 457.640 3.519 0 40 JHAB CCOc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 408622140 AYWDJXOYZMMQFD-UHFFFAOYSA-N 499.976 3.919 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 408629967 LKTLTAKVUFEAAG-UHFFFAOYSA-N 451.976 3.535 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)sc2c1CCC2 408630610 VTCYPOTYFMEMMG-UHFFFAOYSA-N 474.963 3.611 0 40 JHAB Cc1cc(I)ccc1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O 408678324 FQNRTYCLXIHAQK-UHFFFAOYSA-N 472.348 3.785 0 40 JHAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 408693501 XPLMCNXYOVDLRF-UHFFFAOYSA-N 460.552 3.689 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408695990 YEMRRTVNXUVIGO-UHFFFAOYSA-N 466.003 3.911 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@@H]1c1cccs1 408767916 HDYYTOAYJOIBGW-CNSVBDKNSA-N 468.600 3.647 0 40 JHAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(Cc4cccc(Br)c4)C3=O)ccc21 409169476 RBAOYWGKGZDIQA-LICLKQGHSA-N 458.337 3.876 0 40 JHAB CN1CCN(C(=O)c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3C(F)(F)F)cc2)CC1 508167543 WSFSZDLYAZKCLU-UHFFFAOYSA-N 475.446 3.670 0 40 JHAB COCCNC(=O)c1ccc2c(c1)CN(Cc1cccnc1)CCCCCCCN2C(C)=O 643570773 LFEKKHJBJKNZRC-UHFFFAOYSA-N 452.599 3.777 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cc2cccnc2)Cc2ccccc21 643581364 NQCSNVGLNJYTCS-UHFFFAOYSA-N 471.605 3.697 0 40 JHAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccccc2Cl)CC1)N1CCOCC1 2037905452 JOSJWPMXRGOITE-UHFFFAOYSA-N 456.970 3.890 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccccc1OC 2120133 KLDXTHYCFPMPFH-FBHQFGEZSA-N 480.611 3.529 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H]2c4ccccc4OC[C@@H]2CS3)cc1 2707665 UYNRVXOSBFKQJI-FOIQADDNSA-N 482.583 3.971 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c([nH]c4ccccc43)c2=O)c1 2720725 HZXYHSSCGVYSTK-UHFFFAOYSA-N 478.559 3.766 0 40 JHAB COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@H](C)C[C@@H]5C(F)(F)F)nc3c2c1C 2803101 UHXGNGLUTWVOAN-GMSGAONNSA-N 451.434 3.605 0 40 JHAB CCOc1ccc(CN(CC)Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)cc1OC 8725579 STASUVJEIPPIGY-UHFFFAOYSA-N 474.627 3.736 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 8829262 DKXVYLJWFFUHBW-DEOSSOPVSA-N 452.576 3.832 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 8858224 ITCAOQLEYBVCOK-CAZPATRMSA-N 451.551 3.874 0 40 JHAB Cc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c(O)c1 9021836 KOJYHZUROUJHCG-UHFFFAOYSA-N 473.529 3.946 0 40 JHAB CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3oc4ccccc4c32)c1 9116521 MAGNLODMLGMLBT-UHFFFAOYSA-N 461.499 3.911 0 40 JHAB CCCCn1c(CSc2nc(-c3ccc(OC)cc3)n[nH]2)nc2cc(S(N)(=O)=O)ccc21 9126687 SPUKAZDKUJLKGS-UHFFFAOYSA-N 472.596 3.570 0 40 JHAB CSc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1C 9263441 KZBDYNSOKKRSAO-UHFFFAOYSA-N 462.000 3.851 0 40 JHAB CC(C)Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1F 9284020 FJHJFVFVASNOBS-UHFFFAOYSA-N 485.541 3.952 0 40 JHAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccc(Cl)cc1Cl 9328022 IOTCDJIASRAZCB-UHFFFAOYSA-N 479.345 3.756 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c(C)c1 9364858 BQXINEPDRUPMHB-UHFFFAOYSA-N 454.530 3.988 0 40 JHAB CCc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 9456934 IRYUOAZCIMLMGZ-DEOSSOPVSA-N 483.634 3.588 0 40 JHAB O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1 9518556 WSWRAPOUJJVOON-UHFFFAOYSA-N 450.564 3.573 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1 9540599 BQQGFWBIVNXDTH-UHFFFAOYSA-N 454.476 3.575 0 40 JHAB Cc1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C 9614775 SLEZRPUFHKQLBZ-UHFFFAOYSA-N 455.927 3.919 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1 9665150 JQWZBOSTJQMNOL-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCc2sccc2[C@H]1c1ccccc1 9741740 ZLGIMDOEGMCIEH-HSZRJFAPSA-N 468.600 3.557 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)c(=O)c23)cc1 9743231 GIEDVRLOZAPHAE-NRFANRHFSA-N 458.587 3.824 0 40 JHAB CSc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 9982780 DBIXPCAPFOEXAY-UHFFFAOYSA-N 479.074 3.819 0 40 JHAB CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3 10066873 IICLDGGLOCAQOZ-UHFFFAOYSA-N 455.536 3.785 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc(C)c1C 10165928 VUHKZNVIKDZKTM-UHFFFAOYSA-N 483.615 3.724 0 40 JHAB COc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3cc(C)c(C)cc3s2)cc1 10219450 IBCRUFLYSONWRJ-UHFFFAOYSA-N 475.636 3.680 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695424 MRVBMHPAIJZGAG-UHFFFAOYSA-N 475.896 3.686 0 40 JHAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 12138184 KDLSPUODFPQAFT-IBGZPJMESA-N 455.580 3.757 0 40 JHAB Nc1ncnc2sc3c(c12)CCN(C(=O)C1CCN(C(=O)c2cccc4ccccc24)CC1)C3 12607877 ZJAAHNNZMHFBRH-UHFFFAOYSA-N 471.586 3.864 0 40 JHAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 12618593 GYUWCOZMPWLNIL-HOTGVXAUSA-N 450.516 3.534 0 40 JHAB CC(C)N1CCC(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1 12755794 YIPUKCUOOJTZOB-UHFFFAOYSA-N 480.428 3.853 0 40 JHAB CC(C)Cn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1N1CCOCC1 12787593 WFYBRQRVNPNLJH-AWEZNQCLSA-N 453.406 3.897 0 40 JHAB Cc1ccc(NC(=O)CCc2nc(-c3ccco3)no2)cc1S(=O)(=O)N1CCCCCC1 12823307 WPJJBZAFNWQCPF-UHFFFAOYSA-N 458.540 3.774 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)nc1)Nc1cccc(Br)c1 12921999 HLECKBVQKLOTHP-UHFFFAOYSA-N 484.759 3.920 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12973555 GMKXAADGJWGORM-UHFFFAOYSA-N 478.998 3.561 0 40 JHAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13098113 OLUMPXBMOBNINC-QFIPXVFZSA-N 493.917 3.617 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)c1 13129002 BNZASVVITKOKGG-UHFFFAOYSA-N 462.527 3.793 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13402488 BDISGVXVLAULNJ-IBGZPJMESA-N 481.603 3.651 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1 13501518 WZWQBTVPWMQXCM-SANMLTNESA-N 492.551 3.785 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2)c(C)n1S(=O)(=O)c1ccccc1 13585925 PPXBSXOLGMRFEA-UHFFFAOYSA-N 469.382 3.905 0 40 JHAB O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccccc2)C1=O)c1cccnc1 13628441 JSPZPOYLFKROBD-QHCPKHFHSA-N 452.436 3.602 0 40 JHAB CCc1nnc(NC(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 13769010 PDPNBFFVJDDPAX-UHFFFAOYSA-N 463.607 3.753 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 13857039 TUWSTGJBAKVESP-PUBYQZPFSA-N 472.541 3.797 0 40 JHAB CNC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 14129026 NWWCAAYLLAMPMI-UHFFFAOYSA-N 471.970 3.936 0 40 JHAB O=C1CCSc2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)cc2N1 14200527 QTEJITVWCUHLCX-UHFFFAOYSA-N 459.593 3.938 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 15388829 CWJICXNJPHQJKM-UHFFFAOYSA-N 451.910 3.959 0 40 JHAB Cc1cccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 15737680 POLPLOQOUYCDQC-UHFFFAOYSA-N 475.636 3.870 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)cc1 16890456 CQCCXOADMGVLNK-UHFFFAOYSA-N 468.926 3.864 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1 17278580 VAJUWMJXIAFQKP-SJORKVTESA-N 455.559 3.601 0 40 JHAB O=C1C[C@H](c2ccc(F)cc2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19899892 IZXJSYCLCIGYND-LJQANCHMSA-N 460.509 3.579 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20487194 WDYHWAODRCGAOW-QGZVFWFLSA-N 470.522 3.670 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC 22231713 DROFUGTVUPELMW-UHFFFAOYSA-N 484.574 3.996 0 40 JHAB CCCCc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250326 WZPKSABJHAXFAE-UHFFFAOYSA-N 466.987 3.721 0 40 JHAB O=C(CCN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccccc1Cl 22917149 NTNKBXHDGSPAJV-UHFFFAOYSA-N 468.907 3.944 0 40 JHAB CNC(=O)c1ccc(CN(CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)Cc2ccco2)cc1 23186194 PNZWOWLAVLDRPL-MHZLTWQESA-N 491.588 3.926 0 40 JHAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608466 QRHIHVDJBAZTGX-UHFFFAOYSA-N 453.029 3.790 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(CN4C[C@H](C)O[C@H](C)C4)cc3)n2)o1 28893065 GKQGUXQQOFXHAV-IYBDPMFKSA-N 468.579 3.901 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 29343086 INVNTEUNSLINTK-UHFFFAOYSA-N 450.560 3.966 0 40 JHAB CCn1c(COC(=O)c2cccc3c2O[C@H](C)[C@@H]3C)nc2cc(S(=O)(=O)N(C)C)ccc21 32829436 DZHRVJHDKVJQRL-LSDHHAIUSA-N 457.552 3.548 0 40 JHAB Nc1nc(COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)nc(Nc2ccc(Cl)cc2)n1 32854384 KSMJYSBUJZFJPX-UHFFFAOYSA-N 481.944 3.838 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(CC(C)C)CC(F)(F)F)CC2)cc1 32925919 VXESUTYOOFQORV-UHFFFAOYSA-N 450.523 3.533 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(S(C)(=O)=O)ccc2Cl)N2CCCCC2)cc1 32969146 PBHUCSIFVRJHMN-OAQYLSRUSA-N 450.988 3.709 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nc(CN2CCOCC2)cs1 32978505 DXFDXOSFZRSHHN-QGZVFWFLSA-N 471.410 3.675 0 40 JHAB CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1 36397478 SFSLAMIUSZWDGR-UHFFFAOYSA-N 459.550 3.769 0 40 JHAB O=C(N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 38203331 KJHNJBWYWNWBME-GIJISPAGSA-N 458.562 3.609 0 40 JHAB CCOC(=O)c1sc2nc(C)nc(N3CCN(C(=O)N(C)Cc4ccccc4)CC3)c2c1C 40135302 JKQHYKMXKFYFCC-UHFFFAOYSA-N 467.595 3.859 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1OC 56945923 SBGYEXIEYREQLZ-OAQYLSRUSA-N 453.514 3.729 0 40 JHAB Cc1cccc(Cn2c(CN(Cc3ccccc3)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 57010861 DDNBUCDHHQBDHQ-UHFFFAOYSA-N 493.611 3.993 0 40 JHAB Cc1ccc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1NC(=O)c1ccco1 57273950 KLWNIXYDWIIENQ-UHFFFAOYSA-N 474.561 3.854 0 40 JHAB CCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(OC)cc2OC)CC1 57316108 UTVNEFFCGJKAGW-UHFFFAOYSA-N 463.003 3.626 0 40 JHAB Cc1cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237472 UQYCBBWKKQDMAX-UHFFFAOYSA-N 452.467 3.621 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O)N1CCOCC1 106710953 VGWOCXHNPHMWFG-KQWNVCNZSA-N 491.569 3.615 0 40 JHAB CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1 217525743 GQYSXMIAXDQTCZ-HNNXBMFYSA-N 450.557 3.524 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222608381 JHIPLAXZWAMTAQ-GBXCKJPGSA-N 477.605 3.827 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222669418 HHZAYONCCWKLTH-GFCCVEGCSA-N 492.903 3.773 0 40 JHAB Cc1cc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)ccc1Br 222951395 SIIQNFRETUJWIR-UHFFFAOYSA-N 481.397 3.681 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1cccc2ccccc12 223574246 VRHKIHBNZFGONH-QFIPXVFZSA-N 456.564 3.588 0 40 JHAB CCc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 223769010 CYZKESFCHHLXIG-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccc(F)cc2)cc1 223903485 RGOXESZFPGZVMY-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1C 223953591 MVFMIYQIHDXSNQ-INIZCTEOSA-N 458.502 3.672 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 224060629 JCDQUKNMRGSRRW-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1 224258815 HFKJKTLPSGANGY-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225121635 SAAAFIQYDUIMCJ-VQTJNVASSA-N 463.578 3.703 0 40 JHAB CSc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225169844 XPQLZANREUBZFK-UHFFFAOYSA-N 465.622 3.771 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(S(=O)(=O)c2cccs2)CC1 225216801 XOPLLJZGMPTCCG-UHFFFAOYSA-N 469.013 3.959 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccco2)s1)c1ccc(Cl)cc1Cl 225538513 QTURQIUFMDNEHC-UHFFFAOYSA-N 493.419 3.902 0 40 JHAB Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225696181 RKUSEPDOPVTFSK-QFIPXVFZSA-N 487.666 3.526 0 40 JHAB CCCOc1ccccc1CCCNC(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225699165 HXZXKHXVMLQQDM-UHFFFAOYSA-N 450.576 3.910 0 40 JHAB COc1ccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226011870 GGPXGTRMADSAKA-UHFFFAOYSA-N 498.601 3.609 0 40 JHAB CN1C(=O)C2(CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC2)C[C@H]1Cc1ccccc1 257255867 KJFFFULDVVTLGB-XMMPIXPASA-N 477.649 3.904 0 40 JHAB Cc1nc(C)c(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)s1 257267659 MIGOZKQMYDFWHQ-UHFFFAOYSA-N 492.041 3.964 0 40 JHAB CC(C)CC(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257271577 MYXAMMRBZQCXDJ-DEOSSOPVSA-N 450.023 3.538 0 40 JHAB Cc1nn(C)c(C)c1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257284855 PEOLVUJAHDHOLJ-VWLOTQADSA-N 475.033 3.743 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccccc2OC)cc1 260746304 VNXNVDBJPHDXIU-GOSISDBHSA-N 484.574 3.785 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccccc2)cc2cc(Cl)ccc21 408582856 YCWFKRMILRZVSU-UHFFFAOYSA-N 490.903 3.662 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c(OC)cc1Cl 408590461 HINDZZRCUIREHI-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408596678 XLDHKDYOUDJOJB-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)NC1CCCCC1 408609145 LVEWTWUGZCLWFT-IBGZPJMESA-N 489.613 3.553 0 40 JHAB COc1cc(Br)cc([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@H]2C(=O)CC(C)(C)C[C@H]2O)c1O 408825361 RYDAIXWRDRFBDT-SBUGZWROSA-N 497.426 3.979 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1OC 409108980 ZEFAVDLUZXDWEL-QFVBLGFASA-N 496.032 3.766 0 40 JHAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCC1)CC2=O)NCc1ccccn1 514287326 DWZQRMRWIRYCLR-WGTHZCDXSA-N 488.632 3.556 0 40 JHAB Cc1c(C)n(C[C@@H](O)CN(CCCO)Cc2ccc(OCCn3cccn3)cc2)c2ccccc12 585270120 FRZAXUWBMJUUHS-VWLOTQADSA-N 476.621 3.779 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3c(F)cccc3F)CCO2)C1=O 643557849 YAZNPPCYTACVGM-SANMLTNESA-N 472.532 3.830 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1 2037911989 ATBSAROVSFOTLC-HSZRJFAPSA-N 484.014 3.959 0 40 JHAB Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1C 926608 SBZVUNVKTKTBER-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB Cc1c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)c(=O)n(-c2ccccc2)n1C 1090097 GBADWDUAHBHVLP-PDGQHHTCSA-N 482.949 3.813 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 2653059 GTKXLDBDZLTKBH-UHFFFAOYSA-N 493.585 3.536 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(F)cc3c2=O)cc1 2693237 SBKWZHXZKOTDFD-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB Cc1cc(Br)c(NC(=O)CSc2nnc(C(F)(F)F)n2N)c(Br)c1 3313096 QHPARLWSRICJCL-UHFFFAOYSA-N 489.115 3.575 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)N1CCN(c2ccccc2F)CC1 3317025 ONLRVHVVOCMKSW-UHFFFAOYSA-N 477.945 3.513 0 40 JHAB CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2S[C@H](C)C(N)=O)cc1 3368199 QSKHZLYIXQCQAH-CYBMUJFWSA-N 477.384 3.973 0 40 JHAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NC(=O)Nc1ccc2c(c1)OCCO2 3513512 OMYJVAZQEMPKPM-UHFFFAOYSA-N 494.887 3.847 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)cc1 3632648 JITGNVSLVLTWLQ-UHFFFAOYSA-N 481.509 3.669 0 40 JHAB O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccccc1 4092777 AUUVCUNDFOZPPU-UHFFFAOYSA-N 468.546 3.700 0 40 JHAB O=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccccc1Cl)c1ccco1 8396914 VBHWTVMRPBRDGZ-UHFFFAOYSA-N 476.924 3.728 0 40 JHAB COc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c1 8590377 KUYDKYFMDXJFDO-UHFFFAOYSA-N 468.579 3.827 0 40 JHAB CCN(c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)C(C)C 8670937 KRXKTFAMXHTGEU-UHFFFAOYSA-N 473.595 3.501 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(CC)S2(=O)=O 8673263 SJDUKMBDNYPKSP-UHFFFAOYSA-N 498.586 3.580 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1 8691928 PHHDSKOKBTXUMA-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc4c(c2)CCC4)cn3C2CC2)CC1 8780384 UKWMXIRIHUNSEH-UHFFFAOYSA-N 488.563 3.885 0 40 JHAB CCCn1c(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)n[nH]c1=O 8898645 LCRKVKISIACAJR-MRXNPFEDSA-N 451.508 3.791 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 9052027 SFIFCLQGPDNDSG-RCZVLFRGSA-N 463.559 3.516 0 40 JHAB Cc1c(CC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9052135 NYDSOCRDAOVVSF-KRWDZBQOSA-N 481.501 3.932 0 40 JHAB Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263048 OPEYRZSDUCLPOH-UHFFFAOYSA-N 494.360 3.763 0 40 JHAB O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2ccc3c(c2)OCO3)C1)Nc1ccc2c(c1)OCO2 9283026 NUJYEAKTKTZCAR-HOTGVXAUSA-N 468.510 3.894 0 40 JHAB CCN(C(=O)[C@@H](C)Sc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@@H]1CCS(=O)(=O)C1 9546974 PVGMAWJGGHATGC-IEBWSBKVSA-N 472.636 3.529 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)nn1-c1cccc(C(F)(F)F)c1 9713849 HNQCSSGOUZCSGR-UHFFFAOYSA-N 456.424 3.704 0 40 JHAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 9714108 WGPCSHOGMFINHB-FQEVSTJZSA-N 459.275 3.996 0 40 JHAB NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9714948 HFCLILUCOXINLL-UHFFFAOYSA-N 453.451 3.724 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 9720722 UBDUFKLYZIYFLW-PKTIUJEHSA-N 479.146 3.905 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)ccc21 9793879 AZSPAUMRTHUHCC-UHFFFAOYSA-N 479.583 3.720 0 40 JHAB O=C(OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 9951368 LPYMHSRGNDDAAA-IBGZPJMESA-N 498.988 3.890 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974222 WZPLANGPUOYPPH-UHFFFAOYSA-N 480.590 3.966 0 40 JHAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)c(C)c4)ccn3n2)cc1 10273857 RWNSJXFDHMOMDR-UHFFFAOYSA-N 467.323 3.881 0 40 JHAB COc1cccc(-n2cnnc2SCCS(=O)(=O)c2ccc(Br)cc2)c1 11394620 LSDCUIFGPLQSTF-UHFFFAOYSA-N 454.371 3.604 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)o2)cc1 11648793 UQGAFJQEXZAXSM-UHFFFAOYSA-N 456.568 3.556 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)N(c3nccs3)C3CCCCC3)CC2)cc1 12600464 LVLXXADQMPDLIF-HXUWFJFHSA-N 490.695 3.902 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)ccc2C)c1 12604539 PUZYKTMFYXANMU-BVZFJXPGSA-N 498.605 3.543 0 40 JHAB CC(C)(C)c1cc(NC(=O)COc2ccc(Cl)cc2Cl)n([C@H]2CCS(=O)(=O)C2)n1 12804379 HYRORUQCNFSDJF-ZDUSSCGKSA-N 460.383 3.865 0 40 JHAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)NC1CCC(C)CC1 12810414 TUOFGEORDVZOGT-AQFXKWCLSA-N 450.580 3.991 0 40 JHAB CC(C)C[C@@H](C(=O)NCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12879715 QGQMENXPHIJVJM-CUNXSJBXSA-N 458.562 3.935 0 40 JHAB biogenic CCCCCCNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 12887837 NGMRWZYNKVRILD-XPEQFSOGSA-N 472.589 3.839 0 40 JHAB biogenic COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1OC 12896534 BLZCOHBIQAYRBG-OALUTQOASA-N 474.623 3.685 0 40 JHAB C[C@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)NCCC1=CCCCC1 12925929 SOSVMPICJUKXGJ-ZDUSSCGKSA-N 455.584 3.592 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ncccc3c(=O)n2CC)sc2c1CC[C@@H](C)C2 12976713 MSALOZDPQXLXJW-CYBMUJFWSA-N 486.619 3.905 0 40 JHAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 13039318 ZUPIQAPZIUEKNT-UHFFFAOYSA-N 470.513 3.610 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 13096803 UPKQLFUCLAFRIN-KRWDZBQOSA-N 480.030 3.635 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc(S(=O)(=O)N(C)C)ccc4C)c(=O)c23)cc1 13101719 XTHFPNGMBYIBKD-UHFFFAOYSA-N 496.614 3.631 0 40 JHAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)C2=O)cc1 13114344 LWVSTIOOJXOEHG-OAQYLSRUSA-N 487.537 3.871 0 40 JHAB Cc1cc(=O)n2nc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)sc2n1 13121068 ZCXQOXGRVKILNE-UHFFFAOYSA-N 460.972 3.911 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13501110 YSSOYGPKSNYNDR-FCHUYYIVSA-N 450.587 3.898 0 40 JHAB COc1ccccc1N1CCN([C@H](c2ccccc2)c2nnnn2Cc2ccc(F)cc2)CC1 13504748 VYQDHMMBZHDWSC-RUZDIDTESA-N 458.541 3.781 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)no1 13505820 HOTNPZLCFLJIHF-UHFFFAOYSA-N 450.898 3.586 0 40 JHAB CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)Nc3ccc(F)cc3)c(=O)c3sccc32)cc1 13592588 GVRLDQLUMLQYSE-UHFFFAOYSA-N 494.548 3.594 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1cccnc1 14094967 JRWPXQUYKILUJF-INIZCTEOSA-N 455.967 3.973 0 40 JHAB CC(C)n1ncc2c(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3O)cc(C3CC3)nc21 14120272 BFYMPAPADJYVFG-UHFFFAOYSA-N 469.567 3.632 0 40 JHAB CCOCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 14135390 JGCBAUHTZQVMBV-UHFFFAOYSA-N 459.395 3.727 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CCN(C(=O)c2ccco2)CC1 14637216 XVVOPFWEAONWIX-UHFFFAOYSA-N 451.445 3.626 0 40 JHAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(OC[C@@H]2CCCO2)cc1 14672478 ZYBLHRWHXCRJLR-IBGZPJMESA-N 450.491 3.715 0 40 JHAB CCCCCc1c(-c2ccccc2)n(-c2ccccc2O)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15108277 VEHBMMXIENOLKD-UHFFFAOYSA-N 457.534 3.781 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)cc2)c1C 15441469 UIUOVPHFHKTVDX-UHFFFAOYSA-N 495.542 3.567 0 40 JHAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16001292 AODNNWZIFYOPJN-AFXVXQJMSA-N 458.514 3.542 0 40 JHAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 16106328 PIZWUVMXGJHCOR-UHFFFAOYSA-N 454.490 3.766 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCCC2 16689476 DSDHHSVKCKKHSJ-UHFFFAOYSA-N 472.592 3.636 0 40 JHAB COC(=O)[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccccc1)c1ccc(OC)c(OC)c1 19808505 MTKGBTHVCIHGCI-RPBOFIJWSA-N 464.562 3.789 0 40 JHAB COc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OCc1ccccc1 19890026 KLIRNFMLFGHCLO-UHFFFAOYSA-N 470.566 3.920 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 20482225 HIIZGYVIMYFYOD-LSDHHAIUSA-N 454.976 3.698 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccccc2OC)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697622 DHMOWMPFSBGNOH-SANMLTNESA-N 481.568 3.568 0 40 JHAB Cc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 23078235 ZDILICZKPKAMBJ-MRXNPFEDSA-N 455.536 3.660 0 40 JHAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN(Cc2cccs2)CC1 23936545 VJQQAJIUHDPBGL-UHFFFAOYSA-N 450.589 3.531 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 32640030 CCORUALORCWPJW-SFTDATJTSA-N 457.621 3.579 0 40 JHAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 32937705 PUWNOVPONLSHPT-NRFANRHFSA-N 474.609 3.789 0 40 JHAB COc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccccc3C(F)(F)F)c2N)c1 33171933 HVRKKXSACQTUIW-UHFFFAOYSA-N 464.469 3.613 0 40 JHAB CCCCc1c(-c2ccccc2)n(-c2cccc(OC)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 35327560 GEOZCBVMIMPQSB-UHFFFAOYSA-N 457.534 3.694 0 40 JHAB COc1cccc(CNC(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)c1 35682984 XGSUJCCLPIVXNJ-KRWDZBQOSA-N 496.614 3.766 0 40 JHAB CNC(=O)c1cn(C)c(-c2nc3cc(NC(=O)COc4ccccc4Cl)ccc3n2C)c1OC 36369887 FCXDIYXOPIAACF-UHFFFAOYSA-N 481.940 3.618 0 40 JHAB biogenic COC(=O)c1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1 41086174 OACMJWDESUILSV-UHFFFAOYSA-N 482.547 3.577 0 40 JHAB COc1ccc2c(CCNC(=O)CN3C(=O)S/C(=C\c4ccc(F)cc4)C3=O)c[nH]c2c1 54360589 QWIUWGBOJQSLNV-JMIUGGIZSA-N 453.495 3.711 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNC(c2ccccc2)c2ccccc2)c1 57315539 ONDTVXKFLWFKAJ-UHFFFAOYSA-N 457.983 3.908 0 40 JHAB CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)C1 62575405 JADSVPVEQUWCLX-UZTOHYMASA-N 498.624 3.529 0 40 JHAB C[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1 70012587 VWZKUCWLKSSCDV-SBHAEUEKSA-N 498.089 3.619 0 40 JHAB COc1cc(-n2cc(C(=O)NCCc3ccccc3)c3ccccc3c2=O)cc(OC)c1OC 70666445 YRWGGEFWPYDWPD-UHFFFAOYSA-N 458.514 3.989 0 40 JHAB biogenic COc1ccc(S(=O)(=O)c2cnc(N3CC=C(c4ccccc4)CC3)nc2N)cc1Cl 71771567 IVWJVRYSVKYSFH-UHFFFAOYSA-N 456.955 3.847 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 95117053 BMAOTUSTQMOAIG-UHFFFAOYSA-N 495.022 3.994 0 40 JHAB CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 96113663 QPKJMQPFRFOBGM-FPOVZHCZSA-N 498.576 3.918 0 40 JHAB biogenic CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)Nc4ccc(Cl)cc4)cc32)n1 96156480 XIEZFYTYANMTQX-SFHVURJKSA-N 459.959 3.676 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C(=O)OC)ccc3n2C)cc1 100820995 IOTVTPPOVXOSAU-WCWDXBQESA-N 489.619 3.578 0 40 JHAB CCOC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2c(C)cc(C)cc21 100910520 PUNWRRWIYVAIPF-VHXPQNKSSA-N 458.536 3.650 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 216334336 YILORNAYQYOSIA-UHFFFAOYSA-N 499.976 3.866 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)sc2c1CCCC2 222648496 RYQGLWAWUAYNLP-AWEZNQCLSA-N 480.608 3.605 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222903098 FCDWULGAMWENTI-GOSISDBHSA-N 494.057 3.783 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1Cl 222980072 RNHTVXCVMGWGQE-QHCPKHFHSA-N 486.977 3.664 0 40 JHAB C[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)CCC2 223170791 IGMIBDKZLQSNMW-AWEZNQCLSA-N 451.386 3.581 0 40 JHAB COc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 223496864 UINPHASAKPZDNH-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB O=C(NCCOc1cccc2ccccc12)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223559132 OLYVPJRHCBWCOI-NRFANRHFSA-N 458.967 3.842 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 223916264 BQWYPBNELSAHNK-INIZCTEOSA-N 454.539 3.656 0 40 JHAB Cc1cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C)c1Cl 224308962 MRRPWBFQEHKAKD-SFHVURJKSA-N 481.014 3.704 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224614914 VVCVQEFNSJAQBC-XMMPIXPASA-N 499.677 3.670 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1 224687419 PQNQVCYTAKVEQS-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224716569 GDVNOZXZAYKQMX-OAQYLSRUSA-N 487.666 3.828 0 40 JHAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)n2)cc1 225112776 GBWMCZRCQGPXFV-UHFFFAOYSA-N 490.607 3.930 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225117948 OSPUPRKBBLLABQ-XMMPIXPASA-N 487.666 3.657 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](C(=O)OC)(c2ccccc2)N[C@H]3c2cccs2)cc1 245229922 IMQQOYNXKSDBMA-IMIIHFCZSA-N 476.554 3.665 0 40 JHAB COc1ccc(C2(C(=O)N3CCC[C@H](Cc4[nH]ncc4S(C)(=O)=O)C3)CCCCC2)cc1 257205651 AZZXQRFKKIBUET-GOSISDBHSA-N 459.612 3.505 0 40 JHAB CCCc1ccc(OCc2ccccc2)c(CN2CC[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)CC2)c1 257309148 TZTPZDUEKJDVPD-NSOVKSMOSA-N 479.665 3.708 0 40 JHAB CC1(C(=O)N2CCC[C@@]3(CC2)CN(c2cccc(F)c2)C(=O)O3)CCN(c2ncccn2)CC1 257320021 VVALDVZKFZZCFH-RUZDIDTESA-N 467.545 3.630 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)c1 408535061 UMBNSSBPSSMXLI-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 408596809 VBIBVFZNRWOGQZ-UHFFFAOYSA-N 496.618 3.620 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408652023 DBIGRCKIPNFAID-QMMLZNLJSA-N 476.529 3.723 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408666385 HTDPEHLAPIQYIS-CQSZACIVSA-N 479.316 3.705 0 40 JHAB NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409028122 KGQAMHCFPNSAMX-UHFFFAOYSA-N 478.357 3.926 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 409095698 IIKZUCMVJGEAEA-XDHOZWIPSA-N 454.504 3.692 0 40 JHAB COc1ccc(S(=O)(=O)NCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC 409137784 YTFSUDKYLCSMJU-UHFFFAOYSA-N 453.731 3.581 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1OCC(=O)O 409216521 IVUYYBWYJGWOHU-YVLHZVERSA-N 490.921 3.877 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 409365111 XGVZMJXMWCBOPX-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB COc1ccccc1-c1noc(C)c1C(=O)N1CCN(C)CCCN(C(C)=O)c2ccccc2C1 643553924 GVISDHFVHYHTCG-UHFFFAOYSA-N 476.577 3.989 0 40 JHAB Cc1sc(NC(=O)CN2CCC3(CC2)CN(S(C)(=O)=O)C(C)(C)C3)nc1-c1ccc(F)cc1 2037873671 WYOLUTQRXCMNLI-UHFFFAOYSA-N 494.658 3.722 0 40 JHAB Cc1ccc(CNc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2Cc2ccccc2)cc1 1108143 IQUWSSLPLFOMSC-UHFFFAOYSA-N 465.557 3.914 0 40 JHAB COc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cc(Cl)ccc3C)c(=O)[nH]c2c1 1221878 SLMMBZCSHOXKEP-FQEVSTJZSA-N 476.982 3.868 0 40 JHAB Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(O)c1Cc1ccc(F)cc1 1443203 JHBKDQFFOLZYEQ-UHFFFAOYSA-N 493.564 3.749 0 40 JHAB CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 2050095 RCGJLOVWKYWIAM-FQEVSTJZSA-N 487.475 3.529 0 40 JHAB biogenic COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 2436356 XPIPDFULJQDUMT-SUMWQHHRSA-N 465.333 3.510 0 40 JHAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 2654682 AGZFOWCIHPXLQT-UHFFFAOYSA-N 492.605 3.714 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc1Cl 2661933 DDEPAAHSTZAOLB-LJQANCHMSA-N 450.720 3.817 0 40 JHAB C[C@@H](Cc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccccc1 3280376 RZZNGOKWZFIOIZ-ZDUSSCGKSA-N 493.374 3.674 0 40 JHAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1OC 3372603 WSHKBZTVLSKSMZ-UHFFFAOYSA-N 451.504 3.786 0 40 JHAB CCn1nc(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c2ccccc2c1=O 3421499 XDBVIJGEQXPMCB-GOSISDBHSA-N 498.539 3.703 0 40 JHAB C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8719718 YJIGXHWEEINUTA-LBPRGKRZSA-N 488.982 3.926 0 40 JHAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccs3)C2=S)cc1 8767986 XJJVSDZHNZFGJF-GOSISDBHSA-N 498.561 3.572 0 40 JHAB C[C@]12C(=O)N(c3ccccc3C(=O)NCc3ccco3)C(=O)N1CCc1c2[nH]c2ccccc12 8918341 ZNZWBMRDMYNMSI-SANMLTNESA-N 454.486 3.931 0 40 JHAB biogenic CCOC(=O)[C@]1(C)c2[nH]c3ccc(OC)cc3c2CCN1C(=O)Nc1ccccc1C(=O)OC 8952305 BRPAJOOMBBICLP-VWLOTQADSA-N 465.506 3.832 0 40 JHAB biogenic C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 8981104 LYJCYQDDDWLBEF-HNNXBMFYSA-N 471.608 3.514 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)c1 9015612 RDPTVCKMOMNUHL-BPHNFWMXSA-N 495.535 3.732 0 40 JHAB CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 9054334 OCSPYZWHOSYDSF-INIZCTEOSA-N 485.635 3.938 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 9168929 IPFPDNJTEIAGEK-FQEVSTJZSA-N 481.936 3.606 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1 9187467 YYQYTVRMOLTJFQ-UHFFFAOYSA-N 488.346 3.681 0 40 JHAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1Cl 9262973 LRHSLTUQMRCKIO-UHFFFAOYSA-N 450.008 3.889 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)c1 9380902 OAVZQBGWOMLCDT-JOCHJYFZSA-N 491.541 3.876 0 40 JHAB O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2noc(-c3ccccc3)c2c1 9423137 MCGPHLZIEPTVEU-UHFFFAOYSA-N 458.493 3.713 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)cc2NC1=O 9477925 OFLILTUCADFNFV-LLVKDONJSA-N 452.517 3.545 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N[C@@H](C)CCc4ccccc4)C3=O)ccc2c1 9612467 RNBQLIVLGHNJML-XRHLQHRESA-N 459.546 3.753 0 40 JHAB O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9639927 YDNGODCNDAPYQZ-UHFFFAOYSA-N 458.536 3.593 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)NC[C@H]1COc2ccccc2O1 9727465 AMOZSCSCQCWHCK-KRWDZBQOSA-N 497.960 3.740 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3nnsc3Cl)o2)c1)N1CCCCC1 9783332 XMURYTYIYQXTBW-UHFFFAOYSA-N 457.990 3.708 0 40 JHAB O=C(CSc1nnnn1-c1cccc(F)c1)Nc1ccccc1C(=O)NCCc1ccccc1 9789168 QACYPCJFDSSODL-UHFFFAOYSA-N 476.537 3.505 0 40 JHAB CC(C)n1ncc2c(C(=O)NCc3ccccc3S(=O)(=O)N(C)C)cc(-c3ccccc3)nc21 9899377 IZXWTCOBDLXCRN-UHFFFAOYSA-N 477.590 3.860 0 40 JHAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)c1 10273755 IBPAHGBLAWZEMK-SANMLTNESA-N 460.555 3.719 0 40 JHAB COC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2c1CCCC2 10754593 HQYYUTOPYCQRSH-ZDUSSCGKSA-N 468.622 3.514 0 40 JHAB CCc1ccc2c(COC(=O)c3ccccc3S(=O)(=O)N3CCCCC3)cc(=O)oc2c1 11046341 PVDVUIFHFIYSSW-UHFFFAOYSA-N 455.532 3.887 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc2C)cc1 11422641 KFXIQOAXOWKIAJ-UHFFFAOYSA-N 459.612 3.843 0 40 JHAB CCOC(=O)C1CCN(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)cc3)c3ccccc32)CC1 12413131 ZVJVRKYTGMVGAA-SANMLTNESA-N 479.602 3.507 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1 12564779 MZLHCDYHNPCIOJ-UHFFFAOYSA-N 488.610 3.944 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 12583641 LWAHELJYDXFXJJ-UHFFFAOYSA-N 473.986 3.828 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1 12587628 ZGCDJSSMQIMNCZ-DEOSSOPVSA-N 484.622 3.686 0 40 JHAB COc1cc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc(OC)c1 12764229 DYYFHUFZNYZLEO-UHFFFAOYSA-N 458.561 3.765 0 40 JHAB Cc1cccc(CN2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)CC2)c1 12822268 PFBLYGKQEJMPCM-UHFFFAOYSA-N 458.591 3.560 0 40 JHAB COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)C(C)C)cc1 12888164 WVOFZTZNFYAKPR-BPYKYCOYSA-N 481.618 3.501 0 40 JHAB biogenic COc1ccc(CC[C@]2(C)NC(=O)N(C[C@@H](O)COc3cc(Cl)ccc3Cl)C2=O)cc1 12941946 AOKOUMPFEZDTPO-ZHRRBRCNSA-N 467.349 3.685 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N2CCCC2)cc1 13121194 GWNZHHMMHIQAQE-SANMLTNESA-N 493.629 3.741 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccco2)C(C)C)c1 13502803 GYLVFDRDMUURIO-VWLOTQADSA-N 497.617 3.549 0 40 JHAB CCCC[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504334 OVAXHLSCAMWCRY-VQTJNVASSA-N 452.525 3.924 0 40 JHAB CC(C)(C)n1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1 13561773 DPOKIUOPLBPUCH-SFHVURJKSA-N 462.476 3.587 0 40 JHAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)c1 13567513 GHMXKPFYGCXZNI-KRWDZBQOSA-N 455.511 3.703 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1 13648290 JNTWOEGOGXUGCJ-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 13669375 MMKQKNNSKQPZPK-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 14386383 OMXRZEBUHAIOOO-UHFFFAOYSA-N 493.585 3.611 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1C 14762827 NIKDTMIOVJOTDI-VQIMIIECSA-N 452.507 3.659 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 14830759 WITYDBIDSZTWLO-UHFFFAOYSA-N 458.580 3.828 0 40 JHAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)N(C)[C@H]1CCS(=O)(=O)C1 14877390 BCBPQFZFZLQBQQ-KIUWMYQTSA-N 456.395 3.514 0 40 JHAB Cc1ccc(CSCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 15032027 IGYFRZNMIKEGBJ-IBGZPJMESA-N 450.601 3.584 0 40 JHAB Cc1c(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)sc2nc3n(c(=O)c12)CCC3 16263080 LKPMEQIGEZXKRL-KRWDZBQOSA-N 453.955 3.619 0 40 JHAB CCOC(=O)N1CCN([C@H](c2cccc(Br)c2)c2sc3nc(CC)nn3c2O)CC1 16690217 VXTMLUATTYCJFS-MRXNPFEDSA-N 494.415 3.685 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c3)CC2=O)cc1 18130157 BCXFVSZMSFHTDE-NWVWQQAFSA-N 488.540 3.890 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 18244760 QGCOGNJUWUZHGA-HSQYWUDLSA-N 476.529 3.642 0 40 JHAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1 20015714 OFZJQWPVOATAIK-UHFFFAOYSA-N 482.967 3.609 0 40 JHAB CN1CCc2c(sc3c2c(N2CCN(C(c4ccccc4)c4ccccc4)CC2)nc2nnnn23)C1 20518206 OSOLLODEATYMON-UHFFFAOYSA-N 496.644 3.634 0 40 JHAB O=C(c1nc(SCc2ccccc2F)ncc1Cl)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 20888734 VRPYEDFYZLIFRP-HNNXBMFYSA-N 495.985 3.984 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)OCCO3)cc1 22574005 HQAXFNGJPPJBAZ-UHFFFAOYSA-N 468.575 3.982 0 40 JHAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1ncnc2sc(C)c(C)c12 25978637 GILBVNKBKYBYDO-QGZVFWFLSA-N 454.577 3.782 0 40 JHAB CNC(=O)Nc1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1 29323865 UZQZURHBUPJVQZ-UHFFFAOYSA-N 463.151 3.764 0 40 JHAB Cc1nc2c(C(=O)N3CCC(C)CC3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616463 CJGKZMMUZJGVIT-LJQANCHMSA-N 452.580 3.638 0 40 JHAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc(Br)c1O 32622612 QUFMOOBZPAJXDU-IBGZPJMESA-N 487.350 3.767 0 40 JHAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1C 32623816 RFZIYCAOGQUHIF-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB Nn1c(Cc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 32957293 WRGMZFOWKXYTRK-UHFFFAOYSA-N 497.216 3.839 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33632451 QDBQDQKTVAAFKZ-OAHLLOKOSA-N 469.567 3.537 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 34856286 IKDCGHFWGYYCLH-SANMLTNESA-N 493.629 3.998 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN(C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 36430664 WICXOTXVBOAAGL-JPYJTQIMSA-N 480.590 3.606 0 40 JHAB CC[C@@H](C)/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 49586713 QNYUQNVSWRKKLS-VLNWVLBRSA-N 459.627 3.569 0 40 JHAB biogenic CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2ccc(Cl)cc23)cc1 57142899 FBWUMPSUZLKLAE-PDOGEWKWSA-N 453.926 3.787 0 40 JHAB CSc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 58156839 IDMHBDXAWQCASF-SFHVURJKSA-N 469.632 3.895 0 40 JHAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58161775 DYCZHDFDTMXJAO-UHFFFAOYSA-N 463.603 3.811 0 40 JHAB O=C([C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)N1CCc2ccccc21 64985773 XGPRHKBSNZNUBU-JOCHJYFZSA-N 454.935 3.886 0 40 JHAB O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)N1CCc2ccccc21 64985774 XGPRHKBSNZNUBU-QFIPXVFZSA-N 454.935 3.886 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986150 JLYAKNAZLYQVHU-HSZRJFAPSA-N 486.977 3.930 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)c(OC)c1 71327039 RKVFLCALRYMBQT-UHFFFAOYSA-N 463.416 3.514 0 40 JHAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)C2=O)cc1 71768977 HSEBSWJGYCRSMN-UHFFFAOYSA-N 481.549 3.651 0 40 JHAB O=C1[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Br)cc1 100818619 YCBLIBGYDLDINY-IIAWOOMASA-N 489.372 3.700 0 40 JHAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102580179 KNCHOJPYVGSHEP-HBMCJLEFSA-N 454.567 3.832 0 40 JHAB O=C(CCNC(=O)c1ccccc1Br)N/C=C1/C(=O)Nc2c(Cl)cc(Cl)cc21 103001991 VUBZROIBHZOSHQ-UKTHLTGXSA-N 483.149 3.985 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1 103309016 REJGVSNJAMCBSQ-RBUKOAKNSA-N 487.585 3.898 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1C=Cc3ccccc3[C@H]21 103513441 KRFDNMSIZGUOFU-FNAHDJPLSA-N 458.514 3.604 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 165031166 YFSVBQQECPPPOO-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 222619607 QPSBRNVLVOZTBS-HNNXBMFYSA-N 451.336 3.747 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)NCCSCc3c(F)cccc3Cl)ccc21 223289780 PQWUQZGPIVSEAG-UHFFFAOYSA-N 456.992 3.990 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c1 223314993 LQWQREKFZYHZMK-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224034599 AELDEKHGIRMZSV-INIZCTEOSA-N 498.020 3.577 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 224044025 OBXMLIHPMQGVIY-GOSISDBHSA-N 482.558 3.539 0 40 JHAB O=C(CCCOc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224386362 ZHTCQFWSMAAUQF-UHFFFAOYSA-N 481.014 3.869 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccccc1-n1ccnc1C 224495202 TUQMOAKSANIZNZ-UHFFFAOYSA-N 496.633 3.613 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224514748 OQYUSGRZDUZKAB-QHCPKHFHSA-N 490.069 3.794 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1OC 224732079 SGMAVWVEXMINKB-UHFFFAOYSA-N 483.590 3.875 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)ccc21 225106560 GTASSIYDFPDLCY-IBGZPJMESA-N 487.647 3.696 0 40 JHAB Cc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)n2)cc1 225752642 SUOHZXHBAGYUPJ-UHFFFAOYSA-N 492.582 3.948 0 40 JHAB S=C(Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1)NC1CC1 226003981 KEABDKKLNGLVLG-UHFFFAOYSA-N 471.634 3.772 0 40 JHAB CCCC[C@@H](NC(=O)COc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC)C(=O)O 256028111 UKPNDKDXPYVGBJ-QGZVFWFLSA-N 458.536 3.926 0 40 JHAB CN1CCN(c2cc(C(=O)N3CCC[C@H](c4n[nH]cc4-c4ccc(Cl)cc4)C3)ccn2)CC1 257262265 LKSYXBSFJNDFED-FQEVSTJZSA-N 465.001 3.897 0 40 JHAB COc1ccc(C)cc1N([C@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 260900028 RUIWGQBYFRYTDN-OAHLLOKOSA-N 477.608 3.754 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)CC1 408546586 UPNNFRSOHSKDGZ-UHFFFAOYSA-N 458.580 3.828 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1 408584628 SDWFYDUSHHMALC-CQSZACIVSA-N 483.384 3.712 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1 408616158 WPWZBPVHTNWKNW-SFHVURJKSA-N 461.493 3.756 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c(C)c3)CC2=O)c1 408641164 KWWHWVOISHIJNX-LEOXJPRUSA-N 488.540 3.808 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4c(C)cccc4C)c3)C(=O)[C@H]21 408657185 GPXGVYKBHPTHNE-CVNLYIMZSA-N 458.514 3.801 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408664184 NXFZXQCPLVITBO-HTILJSPASA-N 484.552 3.882 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408670127 XEFRQQFMQZKESE-KEQGGVEFSA-N 482.920 3.846 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(OC)ccc4ccccc34)c2=O)=N1 409034246 QAXOLJLNMCZOPN-OWXSRONMSA-N 484.577 3.960 0 40 JHAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)O 409167006 HWPUDBNOVUNLIJ-MKMNVTDBSA-N 481.686 3.672 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1cccc(F)c1 409175391 YLVQUIMWBAVPBK-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 409390077 IZVFDVPPALIJMT-UHFFFAOYSA-N 472.494 3.821 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 409411411 WKLRVPPKJWODKR-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)c4cc(F)ccc4F)CC3)c2)no1 613965147 IDIGEPXJTMQABL-UHFFFAOYSA-N 489.500 3.797 0 40 JHAB C[C@@H]1Cc2ccccc2N1C1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1 625180942 LQTIYXHJOKLXOK-DENIHFKCSA-N 471.605 3.857 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccccc1Cl)C2 1549167321 NSFVGLBMLXJYJK-QFIPXVFZSA-N 465.981 3.805 0 40 JHAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNC(=O)Nc4ccccc4OC)[C@@H](C)C[C@H]32)cc1 1775964325 FUTLAMMTIZIOIX-MDFGKDKASA-N 451.567 3.941 0 40 JHAB biogenic,in-vitro Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2c1 1224966 FDKJJMASNXVKHC-CJFMBICVSA-N 470.577 3.853 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1 1370669 GXUNEJAVCCSFSE-UHFFFAOYSA-N 451.577 3.573 0 40 JHAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207361 SLPQNRSDHHAGDZ-UHFFFAOYSA-N 452.561 3.884 0 40 JHAB COc1cccc(-n2c(S[C@H]3CCCCC3=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3304242 CSIBQTHCOGZRLO-NRFANRHFSA-N 486.619 3.797 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1OC 3371800 MJYJXHYBCGINSD-UHFFFAOYSA-N 459.454 3.540 0 40 JHAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(I)c1 3373030 CNHBDDDTLNDBBU-UHFFFAOYSA-N 455.223 3.575 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCc3ccccc32)ccc1C 3492099 QJEAEVFEATYJSC-UHFFFAOYSA-N 478.570 3.956 0 40 JHAB C[C@H](C(=O)N1C(=O)N(C(=O)[C@@H](C)[C@@H](O)c2ccccc2)[C@@H]2CCCC[C@@H]21)[C@H](O)c1ccccc1 5850438 BCOSTXOXKZBHIP-RDVCTWCYSA-N 464.562 3.828 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc2c1 5989456 WMBUFKMFUAACRV-QGZVFWFLSA-N 456.589 3.648 0 40 JHAB COC(=O)c1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)c1 6152137 UOXDHJREBRLCEY-NTCAYCPXSA-N 466.515 3.935 0 40 JHAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CCC)C(=O)NC(C)(C)C)cc1 6481063 MLWRTYKQZFGRLK-QGZVFWFLSA-N 489.642 3.733 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc3ccsc3c(=O)[nH]1)n2CC 8584713 ZLNOUYPAJKOEHH-UHFFFAOYSA-N 477.637 3.677 0 40 JHAB Cc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 8601351 UFNFOIPMNBDDRU-HXUWFJFHSA-N 477.007 3.658 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 8825148 PXACOLSIWUXIJA-UHFFFAOYSA-N 485.540 3.970 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nc(N)nc(N)n2)cc1 8966010 BNJUVQKVMJPHDU-OAQYLSRUSA-N 485.573 3.668 0 40 JHAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc3ccccc23)cc1 9057691 NNDGUAJEZWYKEW-UHFFFAOYSA-N 451.486 3.504 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 9157629 PLQPBCGFBWHESN-UHFFFAOYSA-N 451.552 3.679 0 40 JHAB Cc1cc(N)nc(SCC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)n1 9208503 BESWORYZQSTIAQ-UHFFFAOYSA-N 483.619 3.607 0 40 JHAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCCC2)cc1 9245376 NWXRUZDQEFKVFK-UHFFFAOYSA-N 482.631 3.738 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 9284067 DFIYYIGHFVIMBQ-CPBGSDKASA-N 486.590 3.842 0 40 JHAB COc1ccc(N2C(SCc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9305834 QRQCJCXGUPJFEW-IRXDYDNUSA-N 452.985 3.632 0 40 JHAB COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)c1OC 9382258 WCJJTJAJXMLANF-LJQANCHMSA-N 469.519 3.660 0 40 JHAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 9391637 GAKFJYZTZHWCBV-LEWJYISDSA-N 483.634 3.955 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(OCc2ccccc2)cc1 9500746 CKBCMOKSHBOPGV-UHFFFAOYSA-N 496.585 3.612 0 40 JHAB O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519434 WUDQHZXGHAGROY-UHFFFAOYSA-N 493.007 3.839 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1C 9663221 IMAIXKBBGAPGHI-MHZLTWQESA-N 473.529 3.681 0 40 JHAB O=C(N[C@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9740647 NJZHKIQOSVTYSL-QHCPKHFHSA-N 450.560 3.881 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccc(F)cc2)cs1 9820991 TWBBBLQAWPJDFN-XCVCLJGOSA-N 473.551 3.622 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1 9949174 LKIWZNIPVIXGGY-UHFFFAOYSA-N 496.614 3.794 0 40 JHAB CCc1ccc(NC(SCc2ccc([N+](=O)[O-])cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973964 LXCINMOUOHZFEA-UHFFFAOYSA-N 454.508 3.765 0 40 JHAB Cc1cc(N(CC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)ccc1Br 10281417 IQWUIVMOMDYNSD-UHFFFAOYSA-N 489.432 3.712 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)CC2=O)cc1Cl 10445026 RCTBJMOHNQFTJN-QGZVFWFLSA-N 485.968 3.587 0 40 JHAB CCCN(C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)[C@@H](C)C(=O)Nc1cccc(Cl)c1 10806615 IJYRLFQHVZMQBA-CVEARBPZSA-N 478.014 3.930 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)CCn3c(=O)n(C)c4ccccc43)cc2)cc1 11490837 NJZUFALZOVEZLV-UHFFFAOYSA-N 459.502 3.734 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2ccccc2Br)c1 11621385 XQYWSHRUZHOMSI-UHFFFAOYSA-N 470.389 3.539 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccccc2Cl)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12409445 VQSFNIZXNZMLHQ-GOSISDBHSA-N 491.979 3.947 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12479781 INAXLHCBNOMUDJ-IDISGSTGSA-N 499.571 3.510 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498170 FCULXOJOCRGMOG-IMIIHFCZSA-N 466.509 3.580 0 40 JHAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1 12640070 YODOGWZMLRUFEP-HNNXBMFYSA-N 458.515 3.916 0 40 JHAB O=C(NC1CCCC1)C(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NCc1ccco1)c1cccs1 12641300 MPMKECJUASCFOM-JOCHJYFZSA-N 495.557 3.519 0 40 JHAB O=C(c1cc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12806679 ZOSOPWOCDWBBQJ-UHFFFAOYSA-N 482.787 3.731 0 40 JHAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(Cl)c(Cl)c1 12979240 HVQSXCSBBIJLMU-UHFFFAOYSA-N 484.361 3.715 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064668 RUOGBKKPKMPBLT-JOCHJYFZSA-N 466.586 3.590 0 40 JHAB CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13084926 HIGGWQMQPCOMCB-JOCHJYFZSA-N 456.974 3.508 0 40 JHAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c2c1C 14123920 JOSRWJFUKNGORS-UHFFFAOYSA-N 489.642 3.554 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(F)c(F)c1 14868187 MSNFQAHDCIOTMF-OAQYLSRUSA-N 476.501 3.635 0 40 JHAB CCCCCCOCCOCCOCCOC[C@H](O)COCCOCCOCCCCCC 16638245 IXFCDMYSPNHPSW-RUZDIDTESA-N 480.683 3.624 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccco4)CC3)c(=O)[nH]c2c1 19221982 TZUKTQFUQAGDIJ-VWLOTQADSA-N 487.608 3.828 0 40 JHAB Cc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)s1 19597830 IRZWIYCINWITHR-UHFFFAOYSA-N 475.419 3.859 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1OC 19860764 OKVIHHAFBBJNIF-MRXNPFEDSA-N 452.960 3.538 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(C/C=C/c2ccccc2)CC1 19934281 YFVBPKZVMQFYOK-AXVLYVPRSA-N 495.689 3.519 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20023591 IIKCOEKGAWJPNW-HNNXBMFYSA-N 453.402 3.946 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235812 PRPRQSDPPTYMHF-UHFFFAOYSA-N 484.530 3.575 0 40 JHAB COc1ccc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 20485979 VJOLBXVNZUXYTR-MRXNPFEDSA-N 464.609 3.998 0 40 JHAB COc1ccc(-n2c(NCCCN3CCOCC3)nc3sc4c(c3c2=O)CCCCC4)cc1 20503995 RIGCIMHKCIOERG-UHFFFAOYSA-N 468.623 3.859 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)cc1 20573894 MRYPBROVKCOIOF-SANMLTNESA-N 473.554 3.922 0 40 JHAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 21273603 MCUVNPWKPMPQRC-UHFFFAOYSA-N 490.940 3.715 0 40 JHAB CCOC(=O)C1CCN(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)CC1 22027778 VTTGTRORFDLVGV-MHZLTWQESA-N 493.629 3.815 0 40 JHAB Cc1cc(CN2CCN(Cc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)CC2)on1 22252135 FQTCVDMTFCVHGK-UHFFFAOYSA-N 455.971 3.919 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1cccc(Br)c1)S(C)(=O)=O 22252398 SMDKXANODFBIQE-ZDUSSCGKSA-N 485.400 3.743 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698084 CPJCEEPAOXHQAA-DEOSSOPVSA-N 496.995 3.823 0 40 JHAB Cc1ccc(Nc2nc(N)nc(COC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)n2)cc1 23569535 DGOIAQUDQDSTEB-UHFFFAOYSA-N 484.442 3.771 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(F)cc3)s2)NC(=O)N[C@H]1c1ccco1 24013449 NIQXPXYPPINRIY-INIZCTEOSA-N 475.527 3.977 0 40 JHAB O=C(Cc1c[nH]c2ccccc12)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24811502 NUIVOIGQNBVBLQ-UHFFFAOYSA-N 480.874 3.670 0 40 JHAB C[C@@H]1CN(Cc2ccc(C(=O)NCc3cccc(NC(=O)c4cccnc4)c3)cc2)C[C@@H](C)O1 29712434 XZKXWALYHOVBBD-WOJBJXKFSA-N 458.562 3.873 0 40 JHAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 32555062 SIVNFDNMQQWXFB-FQRUVTKNSA-N 481.524 3.508 0 40 JHAB C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1 32830514 BPVHDVJOKNOVNS-LJQANCHMSA-N 483.613 3.513 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1nc(C(F)(F)F)nc2ccccc12 32899482 YKVCBJDESBIABB-UHFFFAOYSA-N 459.428 3.929 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccc(C)c(C)c4)nn3)C2)CC1 48990540 MWPZWHCHSGWMEA-JOCHJYFZSA-N 450.583 3.779 0 40 JHAB COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1Cl 51316904 UWNSTEUWWOXQPE-UHFFFAOYSA-N 488.729 3.621 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1cc(F)ccc1Cl 57426795 MSKGUTIQYNTGKV-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1 64986052 UFODVFGUIDMAHG-XMMPIXPASA-N 480.542 3.670 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1 67218059 RFIGDGQYOOVICU-UHFFFAOYSA-N 483.933 3.683 0 40 JHAB Cc1cc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237285 JCGLOGWBHRUOJV-UHFFFAOYSA-N 451.527 3.958 0 40 JHAB CCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4cc(OC)cc(OC)c4)n3)c2C)cc1 67341734 VKTXLMWTVKLGRX-UHFFFAOYSA-N 466.523 3.762 0 40 JHAB CC(C)(C)c1ccc(/C=C2/SC(=O)N(CCNC(=O)CNC(=O)c3ccccc3F)C2=O)cc1 96855831 IBTPXDOZIFITGJ-XSFVSMFZSA-N 483.565 3.706 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)N(Cc5ccccc5)c5ccccc54)[C@@H]3C2=O)cc1 100184806 BTOBZXHDANZKDV-YRIIQKNPSA-N 493.563 3.721 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)c(Cl)c3)ccc21 216291983 INTXHUUZKWKBHL-UHFFFAOYSA-N 470.938 3.584 0 40 JHAB O=C(COc1c(Br)cc(C(=O)O)cc1Br)NCCc1ccccc1 217735659 CBZNQRXXBXGKNJ-UHFFFAOYSA-N 457.118 3.648 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222426922 OGCWFISQKCHDGZ-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 222686850 OHBPGJMQNNBQPL-NRFANRHFSA-N 487.666 3.710 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1C1CCCC1 223136785 PJYGOVZOSNOBQU-DNQXCXABSA-N 453.656 3.920 0 40 JHAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 224017149 JTJNMLSSLNCWSG-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224503545 WLMAOIKFZDPEJR-QFIPXVFZSA-N 490.940 3.631 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224511242 QRAKJEYYHBQDET-JOCHJYFZSA-N 494.057 3.805 0 40 JHAB COc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1 224706576 CLDTYORSXMLAOT-INIZCTEOSA-N 463.372 3.778 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(OC)cc1 225443484 RPKYKKBRMKVANJ-HNNXBMFYSA-N 465.413 3.854 0 40 JHAB COc1ccccc1N(CC(=O)NCCSC1CCCC1)S(=O)(=O)c1ccc(C)cc1 225488073 SEAFKPFPLYNAET-UHFFFAOYSA-N 462.637 3.991 0 40 JHAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257230191 GBFQQIIJWBRWOP-RDPSFJRHSA-N 470.589 3.797 0 40 JHAB C[C@]1(O)CN(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC[C@@H]1Oc1cccc(F)c1 257245953 IRVFCVUCPDRCIQ-REWPJTCUSA-N 459.518 3.931 0 40 JHAB Cn1c(CNC(=O)CN2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)nc2ccccc21 257305754 SRJMPTADKMFQNL-WCYRKSIYSA-N 477.584 3.593 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260707348 BSHNMAFMAMEZIP-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)C2)cc1 260836480 PYQYYKYXGRLKQN-AVRDEDQJSA-N 456.608 3.852 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccc(C)c(Cl)c3)C2)cc1 260890877 UOCPQIBZSGZMSH-SFHVURJKSA-N 450.988 3.553 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408641485 LWVIVHZHZOJSHQ-WTQRPAJMSA-N 496.563 3.819 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O 408657915 PYXRZGSOLOIRDX-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1 408665306 RILCSMRUKDCCSP-LJQANCHMSA-N 452.507 3.568 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408665933 QWOIMPHSKUCDNK-GOSISDBHSA-N 454.523 3.639 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(O[C@@H](C)CC)cc3)c2=O)=N1 409046996 LWIKLIKCIGMFCI-UOKYKWPKSA-N 476.598 3.976 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(OC)cc2)cc1 409060796 YCRFLAFIHSKGKK-RRPNLBNLSA-O 485.608 3.866 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1Cl 409130798 UWDJIYPGKKDGIT-UHFFFAOYSA-N 492.766 3.966 0 40 JHAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccccn3)C2=O)ccc1Cl 409152740 LDTKYLICZWKVDR-BOPFTXTBSA-N 459.911 3.977 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OC 409214421 XJUJQVLBUXJSAB-NDENLUEZSA-N 498.557 3.929 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OC 409240810 IDUPAVDHVUJODM-CXUHLZMHSA-N 478.286 3.710 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409389872 QFJZIYRDIUXBJR-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB CC(C)c1ccccc1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 409391716 OGQADEQXJSWHAG-UHFFFAOYSA-N 464.595 3.728 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)cc3)cc2)cc1 409392961 UFGDLSPPLBYOGJ-UHFFFAOYSA-N 484.574 3.632 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1)N1CCC[C@H](CO)C1 643583462 CWJFWIJSKHVGIQ-QHCPKHFHSA-N 493.648 3.997 0 40 JHAB C[C@@]1(c2cccc(CNC(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)c2)NC(=O)NC1=O 1115953242 QIBVEVNRSISXKV-HOFKKMOUSA-N 454.530 3.599 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)cc12 878719 LHEWJGAGOIVUCH-HXUWFJFHSA-N 479.602 3.929 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1 885968 NJJSDSAFXAWEIP-XMMPIXPASA-N 494.571 3.952 0 40 JHAB O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c1 1900419 LOEXMOWJWJEMLR-UHFFFAOYSA-N 478.515 3.877 0 40 JHAB O=C(Nc1cccc(I)c1)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O 3077532 QUZRVBVKSINHLU-UHFFFAOYSA-N 475.267 3.801 0 40 JHAB COc1ccc(CCNC(=O)CN(C2=NC(=O)CS2)c2cccc(C(F)(F)F)c2)cc1 3324398 MEAXBAXBCPRYRN-UHFFFAOYSA-N 451.470 3.509 0 40 JHAB Cc1ccc(NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1 3354864 UBHUIFLOLAQCQA-UHFFFAOYSA-N 482.425 3.669 0 40 JHAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1cccnc1 3368173 HBXQSKOONQOYAK-CJNGLKHVSA-N 456.597 3.983 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)c1 3459212 XRTHGWJDQUEGJC-UHFFFAOYSA-N 483.542 3.959 0 40 JHAB CCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(N3CCOCC3)n2)cc1 5607221 BYYQHENPOQHMFM-UHFFFAOYSA-N 492.536 3.549 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3cccc(Cl)c3)C2=O)sc2c1CCC2 8825684 PJNJFWBJSVOBLI-HSZRJFAPSA-N 489.981 3.863 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(NCc3ccccc3)s1)CC2 8855967 RQTXMIFDZZILPI-UHFFFAOYSA-N 456.593 3.844 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccoc1C 8860893 RAOUSONIJKMIPH-MRXNPFEDSA-N 489.623 3.770 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 8939591 DUDHTJGCBITIKE-IAGOWNOFSA-N 453.491 3.623 0 40 JHAB CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1OC 9048997 DHKPZKDGRLNOEO-DPCFLFMUSA-N 457.577 3.590 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c(OC)c1 9168268 KOUGIPVCQXJQIU-UHFFFAOYSA-N 462.568 3.912 0 40 JHAB CC(=O)Oc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 9198162 ASJWYPXJPUUNTG-CQSZACIVSA-N 456.911 3.890 0 40 JHAB CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(C)(C)C)cc4)c3n2)cc1OC 9296886 JGLDGQKWQCUOMZ-UHFFFAOYSA-N 461.522 3.580 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 9365022 VARBLZIIDLZMGH-UHFFFAOYSA-N 480.446 3.822 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nnc2-c2ccccc2)cc1C 9373180 ZFYHXSSAWUNEGI-UHFFFAOYSA-N 493.614 3.929 0 40 JHAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccc(Cl)cc3)[C@@H]4C2=O)cc1 9435801 UPBXAQFPCNVUHZ-BDTHWCJOSA-N 452.938 3.508 0 40 JHAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc(Cl)c3c(c2)OCCO3)c1C 9465438 GYAKUYCAVQDUAU-SFHVURJKSA-N 458.942 3.988 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@@H]2C(=O)N(C)C)sc(C)c1-c1ccc(C)cc1 9478926 URVYXXOKGBDRKS-GOSISDBHSA-N 457.596 3.700 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9492018 QCVWRWPAQQIYBV-GOSISDBHSA-N 474.633 3.590 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2noc(-c3ccccc3)c2c1 9494952 IXLSLSIXISHSQS-FQEVSTJZSA-N 478.574 3.940 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N[C@H](c1ccccc1)c1cccs1 9535828 QJGGEGIVTWZKRB-NFBKMPQASA-N 451.573 3.799 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc(N4CCOCC4)n3-c3ccccc3C)sc2c1 9593397 WFKQTBYAYBEXJL-UHFFFAOYSA-N 496.618 3.761 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)C2=O)cc1 9602443 YCPWPZIAEQFQMP-MHZLTWQESA-N 473.529 3.840 0 40 JHAB Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1 9603235 MTBJVPVLGPFWQS-UHFFFAOYSA-N 483.480 3.617 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(S(=O)(=O)N3CCCCCC3)cc1)CC2 9664186 SNBVNZZZACPZII-FMIVXFBMSA-N 484.618 3.867 0 40 JHAB CCOc1ccc(NC(=O)Cc2coc3cc(OC)ccc23)cc1S(=O)(=O)N1CCCC1 9723214 GNCDTNRJLBERKX-UHFFFAOYSA-N 458.536 3.806 0 40 JHAB CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)n2)cc1 9725388 JKIKNVRGYDHJII-OAHLLOKOSA-N 473.624 3.712 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2-n2cnnn2)sc(-c2ccccc2)c1C 9839866 SNINHAFZMLOBRQ-UHFFFAOYSA-N 491.529 3.671 0 40 JHAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 9888921 NNCOFDKXDMORIU-UHFFFAOYSA-N 453.029 3.958 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9934498 XTZOWVCGQVBYJS-HHHXNRCGSA-N 467.525 3.978 0 40 JHAB CC(=O)[C@H](C)n1c(=O)c2c(nc3n2CCCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 10271945 JZTUUOHGGKRAJU-KRWDZBQOSA-N 473.533 3.771 0 40 JHAB CCOCCCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n(C)c3nc12 10271957 GEKZSFWZEPICJE-UHFFFAOYSA-N 478.380 3.548 0 40 JHAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1C 10371278 SGLXNBJRNGNVCS-UHFFFAOYSA-N 459.612 3.874 0 40 JHAB O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc(OC[C@H]2CCCO2)cc1 12137288 NDSLATCTUMQJQH-OAQYLSRUSA-N 456.564 3.624 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)SCC3)cc1OC 12140674 OQNCKOSPNJLQAN-UHFFFAOYSA-N 469.588 3.937 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)cc21 12180623 BQYXAQZMBYVRAU-UHFFFAOYSA-N 452.598 3.605 0 40 JHAB CCc1nn2c(nnc3c(=O)n(-c4ccc(NC(C)=O)cc4)ccc32)c1-c1ccc(OC)cc1 12391275 FOQLOGFJPNSORL-UHFFFAOYSA-N 454.490 3.625 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1 12751697 QXTLOTSHMHJQPJ-UHFFFAOYSA-N 481.574 3.878 0 40 JHAB COc1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1S(=O)(=O)N1CCCCC1 12761275 GIMHHDLKLVTKLP-UHFFFAOYSA-N 476.580 3.553 0 40 JHAB Cc1ccc(NC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)cc1I 12902587 HCYIDWZDFZIRNW-CYBMUJFWSA-N 450.276 3.742 0 40 JHAB COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccco1 13031317 HKUPLDXNMIMKRO-AREMUKBSSA-N 489.576 3.965 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(OC(F)F)c1 13037859 VBTIEWVVFDWAEV-UHFFFAOYSA-N 453.511 3.781 0 40 JHAB COc1cc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)ccc1OCC(=O)N1CCOCC1 13128014 XFBFWRZDCPREHL-DEOSSOPVSA-N 474.557 3.647 0 40 JHAB Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501563 UVQDAQDOBVZRFM-UHFFFAOYSA-N 450.564 3.562 0 40 JHAB CC1(C)Cc2cccc(OCCCS(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2O1 13521488 KFRFMWKJKOMVIU-UHFFFAOYSA-N 465.015 3.974 0 40 JHAB C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccccc1 13556599 YVEPPTDVXKZWJT-HMFYCAOWSA-N 451.567 3.731 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13677071 DSCBLIVUWYUVFN-MRXNPFEDSA-N 471.406 3.860 0 40 JHAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 13678250 GYCXYJOMVVXYGL-UHFFFAOYSA-N 460.665 3.878 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)c1 14306503 YNAYWCFNQPSMIX-HXUWFJFHSA-N 453.495 3.715 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)N1C(=O)COc2ccccc21 15019094 FQBUEKDSSXGFGB-MRXNPFEDSA-N 451.552 3.824 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1C 15513739 WWIRXJXLFFWVAB-GOSISDBHSA-N 474.579 3.683 0 40 JHAB CCOc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(CC)sc4n3)c2)cc1 15771704 LAVVDLRPWQDVQA-UHFFFAOYSA-N 478.530 3.721 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]1[C@@H]1CCCN12 16010014 PEGRHPCEDBXBQM-IMBSWCNGSA-N 451.526 3.685 0 40 JHAB COC(=O)c1ccccc1C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1 17011135 NXIKRIYTXMFMQW-HXUWFJFHSA-N 461.536 3.927 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 17041414 WWBGTYDZSBRIOR-UHFFFAOYSA-N 472.998 3.693 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)c2)C1 18236748 ANZCBYPSOMXLHN-IXFSTUDKSA-N 484.597 3.745 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(O)c(OC)c1 19818279 MTLPCNUZPYPATD-VXKWHMMOSA-N 481.549 3.921 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1Cl 20013938 GRGBRNKIRBKSJH-LBPRGKRZSA-N 475.792 3.609 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 20482229 HIIZGYVIMYFYOD-GJZGRUSLSA-N 454.976 3.698 0 40 JHAB CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20492621 PMRAOSDYRYIBEY-UHFFFAOYSA-N 465.413 3.650 0 40 JHAB CCOc1ccc(CN2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1 21476389 BDQSPYMZEKAJMV-UHFFFAOYSA-N 463.372 3.823 0 40 JHAB Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)N3CCNC3=O)nc3sc4c(c3c2=O)CCCC4)c1 21602626 DHUJCAYMVDIUNH-HNNXBMFYSA-N 482.631 3.975 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 21677599 VXRPTOGCWOOAKS-PKTZIBPZSA-N 465.594 3.621 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O 22059940 KCRIHSZUYLCUHH-HHHXNRCGSA-N 473.577 3.595 0 40 JHAB COc1cccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 22231692 UIJFPDQCLBSHMN-UHFFFAOYSA-N 454.548 3.987 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1 22520357 SFCGSFVIVHISRN-LBPRGKRZSA-N 489.413 3.567 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(I)cc2)cc1 22535014 QOYBMIPAOQUMGL-UHFFFAOYSA-N 453.305 3.767 0 40 JHAB COc1ccc(CN2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)cc1OC 22806320 WVGYHSPDPVMGJD-UHFFFAOYSA-N 476.602 3.987 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc(NS(C)(=O)=O)cc1 23239638 UVQGJYCQADBSIL-UHFFFAOYSA-N 460.987 3.845 0 40 JHAB O=C(COc1ccc(F)cc1Br)OCc1cc(=O)n2c(n1)sc1ccccc12 24843262 VVRVCBKLEAFFGJ-UHFFFAOYSA-N 463.284 3.933 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cc(C2CC2)nc2c1nc1n2CCCCC1 25058686 AHAWDXZDIGACDN-UHFFFAOYSA-N 498.561 3.609 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)CC1 29795091 LNGLUVGGYDJMAW-FQEVSTJZSA-N 454.498 3.746 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 32640363 UOELEIFTPAQJBC-SJLPKXTDSA-N 485.965 3.640 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1 32850840 NDATUYDBDBFXSD-LQVUNVMMSA-N 472.969 3.819 0 40 JHAB COc1cccc(CNC(=O)c2ccc(Nc3nn4c(=O)c5ccccc5nc4s3)cc2)c1 32952113 AFVHCEMXVCVZEM-UHFFFAOYSA-N 457.515 3.986 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1 34892219 WMYKBYLGODEROA-UHFFFAOYSA-N 450.004 3.583 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 35482324 GCTJJTWSEARTCV-OAQYLSRUSA-N 459.568 3.574 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)NCc1ccc(F)c(Cl)c1 44839835 WKUXLTMOQUTEOS-UHFFFAOYSA-N 465.912 3.515 0 40 JHAB COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(F)c2)cc1Cl 51316817 NNCBQODJHNHWSW-UHFFFAOYSA-N 477.880 3.780 0 40 JHAB CC(C)Cn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2ccsc2c1=O 57426272 ZBHZHWCURZJGBY-UHFFFAOYSA-N 460.600 3.694 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3Cl)c2=O)c1 57490259 HSPIQLCYDBCJDV-UHFFFAOYSA-N 457.914 3.631 0 40 JHAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn2)cc1 64942529 UALTXJDWOUMFTF-UHFFFAOYSA-N 455.967 3.839 0 40 JHAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccccc3Cl)c2c1=O 65113569 KZTKHOMNKSLSNC-UHFFFAOYSA-N 464.953 3.871 0 40 JHAB COc1cc([C@@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1 96318848 YFNWUOJJUKBOHC-JPYJTQIMSA-N 487.555 3.807 0 40 JHAB CC(=O)Nc1ccc(Nc2cnn(C34C[C@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc1 101311097 AHBMKERMRXEEBB-DMVBSRAKSA-N 456.930 3.835 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)cc1 101342831 DPOATQXCXXGBFZ-KEZOAJOQSA-N 450.498 3.512 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222723411 DHYCGHWTMZFPCJ-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 222930177 IEGVGEQPOLMWPG-UHFFFAOYSA-N 463.987 3.615 0 40 JHAB O=C(NCc1ccccc1CN1CCOCC1)/C(=C/c1cccs1)NC(=O)c1ccccc1 222976848 GXAXUFKEDLNSMD-ULJHMMPZSA-N 461.587 3.668 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 223493779 DXLAGARRMXDVQA-UHFFFAOYSA-N 498.601 3.657 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223826539 BJDXRAKVFXTCLG-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224030145 PSTVONNWJNVLAV-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB CCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 224036842 LAYKTEWXQOQJFK-UHFFFAOYSA-N 460.596 3.631 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224065568 MFGKBEOKHMJQGA-XMMPIXPASA-N 477.605 3.829 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224205178 GHFRNKFARAPHAT-HNNXBMFYSA-N 489.396 3.870 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 225089861 NFCSFDJDEJRQBT-LBPRGKRZSA-N 453.973 3.530 0 40 JHAB CCOC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 231643328 JIXWTDPBVVIZQY-FZONSQQESA-N 458.605 3.562 0 40 JHAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)cc2O1 257198770 IBBOWHCQFLNGOV-JMLSTEMRSA-N 480.605 3.936 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3C(=O)c3ccc(OCC(=O)O)cc3)O[C@@H]21 257209181 BPHTUUDGMJDRAO-AWWSKVOZSA-N 467.518 3.691 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ccncc34)C2)c1 257280286 OKHWTNFXFQNDCP-OAQYLSRUSA-N 473.573 3.567 0 40 JHAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2ccc3cc[nH]c3c2)CCO1)N1CCOCC1 257283289 OXQZKBNKLLDKHF-SANMLTNESA-N 483.996 3.720 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 408736132 HENUEQJFWBQNCK-UHFFFAOYSA-N 452.532 3.611 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc(OC)c1O 409226579 VAUXWAVRTAEWJW-FRKPEAEDSA-N 466.874 3.877 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)[C@@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 500342470 FKTVVSXFCQXPJD-QHCPKHFHSA-N 497.551 3.581 0 40 JHAB O=C(CC1(CC(=O)Nc2cnn(C[C@H]3CCCO3)c2)CCCCC1)Nc1cnn(C[C@@H]2CCCO2)c1 591778183 GMJOGHGHTTWGPC-ZRZAMGCNSA-N 498.628 3.746 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ncccc2F)C(=O)Nc2ccccc2OCC1 2037980605 AMPMOWOZRYTLRD-RUZDIDTESA-N 454.546 3.605 0 40 JHAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O 820814 GWPIORBREMXPHQ-GOSISDBHSA-N 461.312 3.577 0 40 JHAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 896119 XMKFOKGGJUILCL-UHFFFAOYSA-N 484.622 3.705 0 40 JHAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 3643315 JMTITDAFMIJOAZ-SFHVURJKSA-N 490.493 3.881 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1 8825413 BOQHWGJKRUIDPM-UHFFFAOYSA-N 491.602 3.805 0 40 JHAB CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8899915 BPUFNBFBKGPYJQ-MRXNPFEDSA-N 498.630 3.922 0 40 JHAB CC1(C)Cc2c(sc3c2c2nc(-c4ccncc4)nn2c(=O)n3CC(=O)c2ccccc2)CO1 8990971 JZBAFSVJRJFINC-UHFFFAOYSA-N 471.542 3.902 0 40 JHAB CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9087758 RJYNYXRVPJSOJH-ANNHOSHMSA-N 453.473 3.783 0 40 JHAB C[C@H](OC(=O)c1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9222700 JRRNEZQICQSBSB-KRWDZBQOSA-N 463.490 3.553 0 40 JHAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328849 UEULGJPGRCICLH-LJQANCHMSA-N 469.542 3.847 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(C)c(Cl)c4)n3N)[nH]n2)cc1 9453246 AWRVEWHWKWXMLY-UHFFFAOYSA-N 469.958 3.750 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccc(-n2ccnc2)cc1 9671438 QDCKCZBMJFQXJH-QGZVFWFLSA-N 490.541 3.893 0 40 JHAB CCn1c(CSc2nnc(C3CC3)n2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9672198 PHESMNMIBLMWGO-UHFFFAOYSA-N 460.629 3.529 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccncc4)n3C)[C@H](c3ccco3)C2)cc1 9793741 YKMPBRIMFXYUSD-FQEVSTJZSA-N 474.546 3.949 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)cc1 9938727 CKAHQFKSLHIFOL-UHFFFAOYSA-N 494.345 3.952 0 40 JHAB CCOc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 10219018 MWRFRNPRMVRXFC-UHFFFAOYSA-N 491.610 3.737 0 40 JHAB CC(C)CN(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 11152260 HAVPOYQVTFYSOR-GOSISDBHSA-N 480.656 3.807 0 40 JHAB O=C(Nc1nnc(-c2ccc(Br)s2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 11695445 IXSAKKQKMAECJO-UHFFFAOYSA-N 483.369 3.597 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc1NC(C)=O 12548703 OTIYCUZEHMIEIW-UHFFFAOYSA-N 467.547 3.693 0 40 JHAB CNC(=O)c1ccc(CN(C)Cn2nc(-c3ccncc3)n(-c3ccc(OC)cc3)c2=S)cc1 12558128 RQHBBKAHIGFPJU-UHFFFAOYSA-N 474.590 3.923 0 40 JHAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12583885 SLRPCUKXWYMUTH-RHSMWYFYSA-N 492.648 3.921 0 40 JHAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 12659021 QEYAEUZKMOAMQZ-KONJTIIJSA-N 458.599 3.758 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)cc1)c1ccc(F)cc1 12880805 CPXOCGOUFHKUBE-XFQAVAEZSA-N 454.589 3.722 0 40 JHAB CSCC[C@@H](NC(N)=O)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 13028048 CWNOMNKTAGXVAS-HXUWFJFHSA-N 472.014 3.941 0 40 JHAB CCOCCn1/c(=N\C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21 13036541 CXJPOKZBFXYQLN-YYDJUVGSSA-N 498.573 3.708 0 40 JHAB C[C@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 13085641 KCJATRSSKFSFTJ-KRWDZBQOSA-N 468.627 3.626 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2 13097041 ZNMCYLFGMNUVPP-UHFFFAOYSA-N 483.384 3.616 0 40 JHAB O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13097053 BMFOUFWQZLIXQV-UHFFFAOYSA-N 492.626 3.889 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)c1 13506931 IBFZIEIZCOAMMN-RUZDIDTESA-N 493.535 3.990 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)c1ccc(F)c(F)c1 13523083 YZLDMGTTZPITBT-MRXNPFEDSA-N 473.545 3.761 0 40 JHAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 14129032 OJMTUXMEBDOTAF-RUZDIDTESA-N 462.575 3.778 0 40 JHAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc(=O)n(Cc2ccccc2Cl)c1 14704313 QBWVBGDJKXDBJL-UHFFFAOYSA-N 459.329 3.947 0 40 JHAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c12 14898539 HOKVYUPJVYXNIP-UHFFFAOYSA-N 465.535 3.574 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)cc1 16956136 ZUKOPSARHVFMMB-UHFFFAOYSA-N 464.503 3.954 0 40 JHAB Cc1cc(O)c([C@@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 16993761 LYVKPHJVJMIMER-HHHXNRCGSA-N 467.573 3.612 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccc(SC(F)F)cc1 17011150 WTHRJQPCMICOFB-AWEZNQCLSA-N 484.546 3.970 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2Br)C1 19857839 YTYLXYPMQHINOE-INIZCTEOSA-N 451.386 3.938 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20487579 ZPKOYDLSWWFWNL-UHFFFAOYSA-N 484.574 3.921 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 20494700 CAVWBPOYVMPISR-UHFFFAOYSA-N 498.048 3.875 0 40 JHAB O=C1C[C@H](c2cc(F)cc(F)c2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 20555730 OOEHJLCAADLZOG-GOSISDBHSA-N 478.499 3.718 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)n(-c2nc3ccc(F)cc3s2)n1 21685317 MLOLAHCWNQYVPI-UHFFFAOYSA-N 485.566 3.965 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1Cl 22246795 CNQNUSPBZCOOPT-QHCPKHFHSA-N 485.005 3.823 0 40 JHAB COc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(c4ccc(C)cc4)C3)n2)cc1OC 22256221 XTDTVGCOYUJWCI-LJQANCHMSA-N 450.539 3.937 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 22428715 DGSRTVRBHMRUSY-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N(Cc2ccccc2)CC(F)(F)F)C1=O 22986122 XXRFTDIKMFPAER-HXUWFJFHSA-N 498.299 3.807 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)N2CCOCC2)cc1 23555147 NZVOQBPABBDFJD-MHZLTWQESA-N 498.583 3.506 0 40 JHAB CN(CC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(=O)Cc1ccccc1Cl 24574728 POZKMZZNGIRLEK-UHFFFAOYSA-N 489.325 3.757 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(CC)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 27795117 OGAAWWFZCDLSQG-LJQANCHMSA-N 469.559 3.584 0 40 JHAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(I)cc2)NC(=S)N1 28290229 LLOKPJYKAJREBE-KRWDZBQOSA-N 464.328 3.827 0 40 JHAB COc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1OCC(C)C 31809208 GHRYVXSTBMEGFL-FQEVSTJZSA-N 479.566 3.665 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1 32640241 SAUFFRQQBHAVFS-MOPGFXCFSA-N 464.012 3.670 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640468 BCIGZWSYCZJCKJ-AEFFLSMTSA-N 452.985 3.632 0 40 JHAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3ccccc3F)nnc12 33292034 BYXFHHOFLYQQEE-HNNXBMFYSA-N 453.543 3.780 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(N3CCN(c4cc(Cl)ccc4C)CC3)cnc2c1 33301652 UEMVJZDMWQMPQD-UHFFFAOYSA-N 474.030 3.949 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccn3-c3cccc(Br)c3)C2=O)o1 33534183 MFXPYBIANTWTSY-BOPFTXTBSA-N 470.279 3.712 0 40 JHAB CCOc1ccccc1N1CCN(CC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1 34888535 GBSICEZRYFTLTE-UHFFFAOYSA-N 452.580 3.978 0 40 JHAB CN1C(=O)N[C@H](c2ccc(OC(F)F)cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 36419423 UDYDMJVXEOHVTJ-XNJGSVPQSA-N 450.385 3.796 0 40 JHAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)Nc4cccc(Cl)c4)N=C3O)CCOCC2)cc1 36601820 LGOSHFPHXJVDSU-OAQYLSRUSA-N 485.968 3.941 0 40 JHAB O=C1C[C@H](c2cc(Cl)ccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)N2N=CNC2=N1 38188209 ZKPCFAYLRTZJAZ-OAHLLOKOSA-N 465.819 3.552 0 40 JHAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 38772035 PSCDRNFEJRGRQM-UHFFFAOYSA-N 458.499 3.635 0 40 JHAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 44792289 LEUJVYKBQBGYGN-UHFFFAOYSA-N 469.994 3.884 0 40 JHAB CCOc1ccccc1NS(=O)(=O)c1cc(-c2nn(C)c(=O)c3c2CCCC3)ccc1C 46027456 RIRYGGBMCXBBCA-UHFFFAOYSA-N 453.564 3.834 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4OC)CC3)cc2)cc1 58120311 RWRFZLJEDIPTFE-UHFFFAOYSA-N 474.561 3.717 0 40 JHAB O=C(COc1cccc(NC(=O)c2ccco2)c1)NCC[C@](O)(c1ccccc1)C(F)(F)F 58304520 XNLXRSBMRGXTGV-QFIPXVFZSA-N 462.424 3.867 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 61868489 QHVZLZNHMCABMV-INIZCTEOSA-N 468.529 3.642 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCCc3ccccc3)n(Cc3ccc(C)cc3)c(=O)c21 64817118 UDFFPFMWMHFURC-UHFFFAOYSA-N 475.618 3.729 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(C)cc2nc(SC)n(CC(C)C)c(=O)c21 67319949 BBKPVFALVFPOAN-UHFFFAOYSA-N 456.568 3.700 0 40 JHAB O=C(C[C@H](c1ccco1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96113836 YUFMDQIVAITJQN-QGZVFWFLSA-N 461.470 3.845 0 40 JHAB biogenic CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)Cc3ccc(OC)cc3)n2CC)cc1 108932270 YVIKXIDRZASCNC-KRWDZBQOSA-N 497.621 3.856 0 40 JHAB COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218121168 CQYWBLJYLUSQRQ-JQVVWYNYSA-N 466.987 3.511 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223245601 LNAHTUYBGPGPFF-DEOSSOPVSA-N 476.573 3.641 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 223925966 HEOGSTFMVWJSMI-LJQANCHMSA-N 466.987 3.529 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1N1C(=O)CCC1=O 224146551 RGBQQUDWYLKWEX-UHFFFAOYSA-N 462.833 3.822 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224781684 BISYYQUSNZGXDN-UHFFFAOYSA-N 468.531 3.805 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)s1 225586617 FFKYBBNZSUGLNN-INIZCTEOSA-N 458.565 3.680 0 40 JHAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 226022515 ROIDKJQQMALOOT-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O 260958043 KSQLPWXZZWLMEH-NZQKXSOJSA-N 487.666 3.737 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1 408594919 RFHJOHUWHQLBNQ-UHFFFAOYSA-N 498.557 3.617 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc(C)o2)c(C(=O)Nc2ccccc2)c1C 408637710 NOIXIQFSNSXONS-UHFFFAOYSA-N 460.537 3.908 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408638067 BAPQQLCWASMXCX-CVURWPNZSA-N 478.932 3.834 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1)Nc1ccc(Br)c(Cl)c1 408654096 JMJGHQJWQGNHFB-LBPRGKRZSA-N 457.752 3.765 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@H]12 408656546 FITIUAFUDIYBPA-IOYVRGJCSA-N 464.905 3.837 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408667868 TYASVVSCUKXGMB-RAGBBULCSA-N 492.959 3.549 0 40 JHAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3)C(=O)[C@@H]2C1 408675198 ALAANOVEYZHBKT-FGZHOGPDSA-N 470.529 3.582 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCCOC(C)C 408676258 MPFBRZFXIYGQNM-UHFFFAOYSA-N 454.976 3.759 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OC 409356827 OAHXXCOHQINFGP-FYJGNVAPSA-N 452.532 3.715 0 40 JHAB CCOc1ccc2nc(COC(=O)c3cccc(OC)c3)c(C(=O)c3ccccc3)[n+]([O-])c2c1 2395502 ZSUHDPDQOTYYEN-UHFFFAOYSA-N 458.470 3.864 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)N(C)c3ccccc3)o2)c1 2661913 WJAPLHXUQOJEGL-MRXNPFEDSA-N 474.608 3.911 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)cc2)cc1 8723761 QFCSPWOEHDVFHU-MRXNPFEDSA-N 473.576 3.878 0 40 JHAB COc1ccc(C(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)cc1Br 8735191 AFOPHXBJOMJTDW-UHFFFAOYSA-N 469.405 3.517 0 40 JHAB CCOc1ccc(C(=O)N[C@H](C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)C(C)C)cc1 8824974 DGBSADCGXFRZNB-VXKWHMMOSA-N 452.530 3.618 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C(c1ccccc1)c1ccccc1 8879290 OYBNEMRJXPQIHO-QFIPXVFZSA-N 451.592 3.650 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)C2CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 8897638 MVSJVYJJFWXOTD-UHFFFAOYSA-N 450.583 3.971 0 40 JHAB Cc1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)cc1S(=O)(=O)N1CCCCCC1 9085296 MQTRXJKPQUQTCT-UHFFFAOYSA-N 470.547 3.684 0 40 JHAB CC(C)CNS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccccc2)N(C)C)c(Cl)cc1Cl 9120187 WLOWAUBLGAKJRU-IBGZPJMESA-N 472.438 3.960 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9227561 LAYHWWXIYUMOSM-UHFFFAOYSA-N 461.971 3.613 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1 9313655 KAGJKXOYKLVXMA-UHFFFAOYSA-N 453.608 3.762 0 40 JHAB Cc1[nH]nc(-c2ccc(OCCN3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Cl)cc1 9410451 FIAWYOJOIHFYFE-UHFFFAOYSA-N 454.958 3.987 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 9515030 DURRWJFLDGGMSV-SFHVURJKSA-N 460.596 3.719 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)cc1 9516190 WPDBCKDYQXCZJA-QHCPKHFHSA-N 483.590 3.680 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccn1C 9579849 VZALJGBZAGTYRJ-HSZRJFAPSA-N 488.654 3.763 0 40 JHAB COc1cccc(NC(=O)c2cnc(SCC(=O)Nc3nc4ccc(C)cc4s3)n(C)c2=O)c1 9828832 YUTDRXPYBCVOBZ-UHFFFAOYSA-N 495.586 3.690 0 40 JHAB O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1)c1ccccc1 9973140 ZAGFDFMQZFHFAL-WOJBJXKFSA-N 467.861 3.814 0 40 JHAB CC(C)(C)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)on1 9984718 HHPOXMLLDQRRIG-UHFFFAOYSA-N 476.418 3.836 0 40 JHAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 10027396 ZTWVBZNBNHDOLW-HSZRJFAPSA-N 466.559 3.975 0 40 JHAB CCCN(CC1CC1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1 11132589 LHBHZJYVNVMGDU-QGZVFWFLSA-N 450.004 3.970 0 40 JHAB CC(=O)N[C@@H](CC(=O)OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccccc1 11343007 UEVSECGYTLRJAJ-LADGPHEKSA-N 458.514 3.964 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC[C@@H](c1ccco1)N1CCCCC1 11599165 KEFSZFPOQJXORS-KRWDZBQOSA-N 454.596 3.732 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NCc1ccco1)c1ccc(C)cc1 12483632 ISXRKMJSVRYKLE-QHCPKHFHSA-N 451.523 3.597 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12521232 UZOUUPMCJVPXPX-UHFFFAOYSA-N 465.519 3.578 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cnc2ccccc2c1C(F)(F)F 12795145 HHGYFICEYMWIGX-UHFFFAOYSA-N 483.443 3.666 0 40 JHAB CCOCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12866472 ZSUQTXATBZKIGW-SANMLTNESA-N 460.534 3.564 0 40 JHAB biogenic CN(Cc1ccccc1F)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 13015725 HYRFHEIMQOBOKP-HXUWFJFHSA-N 468.554 3.520 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13117824 DCOXCZBLBIKOJV-QGZVFWFLSA-N 478.596 3.733 0 40 JHAB CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C\c2ccc(SC)cc2)s/c1=C\C(=O)c1cc(C)cc(C)c1 13131602 YVPVYLBLDHKKNN-AZDNGZCDSA-N 494.682 3.655 0 40 JHAB Cc1cccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 13500427 KOTWQCYUXOGJBY-UPVQGACJSA-N 476.581 3.995 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500574 HOPTUHFHZXRWBA-AREMUKBSSA-N 488.636 3.956 0 40 JHAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1Cl)Nc1nccs1 13501741 MQWGRCMBXIZPTJ-UHFFFAOYSA-N 463.003 3.993 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 13564463 HLKRHIFUPRYAMG-OAQYLSRUSA-N 450.564 3.562 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 13669910 CIMOMKKMKXGGKL-QGZVFWFLSA-N 482.533 3.770 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1sc2ccccc2c1Cl 14094261 AOBDRNIRIYPZPL-UHFFFAOYSA-N 454.932 3.967 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)C2=O)cc1 14137634 RBUYHAQUHVROAJ-XMMPIXPASA-N 493.520 3.655 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cccs1 14302137 OPFBWFGDVNUNFU-UHFFFAOYSA-N 489.575 3.558 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCc1ccccc1CN1CCCCC1 14899754 YJHFXKIETSPEIJ-UHFFFAOYSA-N 460.504 3.605 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)N[C@@]23C(=O)Nc2ccc(C)cc23)c1 16027284 JVHZBBCMKZLDJA-VLVQHTJOSA-N 455.580 3.530 0 40 JHAB biogenic O=S(=O)(NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1 17190426 CAXQOLVADYXGQD-OAQYLSRUSA-N 490.423 3.884 0 40 JHAB C[C@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1Cl)C(=O)N[C@@H]1CCS(=O)(=O)C1 18460268 OWWZZIIHMRPXGH-DOTOQJQBSA-N 476.023 3.977 0 40 JHAB O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 19931370 QSAAZWYELGYWPJ-UHFFFAOYSA-N 490.988 3.523 0 40 JHAB Cc1nc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1C(=O)CCC2 20028284 CCDKHSDYDBVVTP-UHFFFAOYSA-N 469.589 3.650 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N(C)C)nc2)c1 22418915 WUFIVRRWACEBQN-UHFFFAOYSA-N 474.970 3.887 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1 22539663 WZMOPPKDPCZOGN-GCJKJVERSA-N 470.566 3.910 0 40 JHAB C[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1 22788626 TWNDGZZGBVPZAS-QHCPKHFHSA-N 462.638 3.551 0 40 JHAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853603 ONWAURDEYXAAGP-INIZCTEOSA-N 479.400 3.796 0 40 JHAB CC(C)n1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108693 VUNYSOZCDKSCBU-UHFFFAOYSA-N 473.552 3.817 0 40 JHAB Cc1ccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5cc(Cl)ccc5C)CC4)cnc3c2c1 23125630 AVTPYMWNQJKQCD-UHFFFAOYSA-N 463.969 3.887 0 40 JHAB O=C(CN1CCN(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)CC1)Nc1cccc(F)c1 23248925 NTVGVMVJCNVUHS-UHFFFAOYSA-N 484.591 3.882 0 40 JHAB Cc1ccc2c(CN3CCNC(=O)[C@H]3c3c(C)nn(-c4ccccc4)c3C)cc(=O)oc2c1C 24215024 NBMWNGVOYGOCGY-RUZDIDTESA-N 456.546 3.885 0 40 JHAB CCC(CC)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2)cc1 24777947 GGMXAZMEFMONEO-UHFFFAOYSA-N 469.401 3.958 0 40 JHAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 24991479 NQZLKFFMNAHZJJ-UHFFFAOYSA-N 471.341 3.689 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)c2)C1 32863821 JSBOLWPPWVECFT-SFTDATJTSA-N 487.641 3.840 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)cc1C(=O)N1CCCCCC1 38755476 AFCDHALVHREWTC-UHFFFAOYSA-N 482.606 3.684 0 40 JHAB COC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1 41086285 TWUUOSGIEGGHEE-UHFFFAOYSA-N 482.547 3.577 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1 49006415 CSYJPPCOIXGSKC-UHFFFAOYSA-N 458.493 3.638 0 40 JHAB Cc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCc2cncn2C)C3)no1 49171942 GZDNDNKATDOVJS-GOTSBHOMSA-N 460.582 3.637 0 40 JHAB biogenic,in-vitro COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415078 XAZFVNRNYGKSKD-HSZRJFAPSA-N 468.985 3.560 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2OC)N2CCCCC2)cc1OCC 59746587 LTJLXEUWYLJKIK-NRFANRHFSA-N 462.612 3.998 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(NC(C)=O)ccc34)CC2)cc1 62422976 TWZIYOHBGAYLBF-SFHVURJKSA-N 497.617 3.771 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)c1 62581148 AXZBEHIXWCCCOF-UHFFFAOYSA-N 498.586 3.542 0 40 JHAB COc1cccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)c1 67299707 DGJQLDLJINDUPT-OAHLLOKOSA-N 452.536 3.652 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)Nc1ccc(Br)cc1F 67673724 KHQHVBQQKIQJSB-UHFFFAOYSA-N 474.311 3.754 0 40 JHAB COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc(OC)c1OC 96117595 DRKPBWAWWMKWKH-ORAYPTAESA-N 463.556 3.519 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 96585728 PRLPVSGHLNSVKH-TYJAPOHBSA-N 483.977 3.541 0 40 JHAB Cc1c(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc(Br)c1Cl 102088149 WAPIPHODRJVCDQ-GDXVFDCMSA-N 463.759 3.791 0 40 JHAB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C(=O)NC1=S 108274218 VTQXPNKXIBKHSG-WJDWOHSUSA-N 469.588 3.545 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(I)cc1 216255360 OMIIGXSAJXKVIU-UHFFFAOYSA-N 479.299 3.739 0 40 JHAB Cc1cccc(-c2noc(CNC(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)c1 222779148 TWIQEZQPTDARHB-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1OCC 223189047 KQJNOPLAVDQMHD-QGZVFWFLSA-N 478.611 3.553 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223360171 WUSWRYRUTAWXFZ-HXUWFJFHSA-N 469.365 3.943 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1 223509199 ZPJVIVKLSLQBDQ-UHFFFAOYSA-N 468.575 3.532 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223770940 IBIXFCVLQBXJLV-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(CC)cc1Br 223996239 YRMIUOVDWAJFLU-MRXNPFEDSA-N 477.399 3.952 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)ccc21 225105627 HUZNBCUXHQXQJS-UHFFFAOYSA-N 473.620 3.572 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225660666 VEMJBGSKLWQQTP-FDDCHVKYSA-N 481.568 3.924 0 40 JHAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2Cc2ccnc(N3CCOCC3)n2)n1 257295847 RADSICFCDOTFFU-NRFANRHFSA-N 465.989 3.733 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)C[C@@H]3C[C@H]21 257308958 TYXRDNAUIXCBEJ-XLQNLREZSA-N 466.534 3.668 0 40 JHAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408592998 LLZSLGKKQPHWGE-UHFFFAOYSA-N 484.544 3.994 0 40 JHAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)CCCC1=O)c1ccc(OC(=O)c2ccco2)cc1 408641632 CWAHYCLRLYVZGG-UHFFFAOYSA-N 494.887 3.931 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3C)C(=O)[C@H]2C1 408642969 QDSHEOSQJFSPNL-HSQYWUDLSA-N 476.504 3.938 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1 408646647 VWUCEJZBYHNYJO-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(CCc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 408733760 QABHZSOXYMKRAD-DNQXCXABSA-N 475.548 3.948 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1 408926175 PUQFLYFDVNXNTI-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C1=O 409252638 TUFHGQWCVPPGBH-NTEUORMPSA-N 475.304 3.679 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(F)cc1 409352058 YHVXQUYKKLUVRG-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB C[C@@]1(c2ccc(CNC(=O)NCc3ccc(-c4ccc5c(c4)CCCO5)cc3)cc2)NC(=O)NC1=O 523637305 NVTUQQDMMKGNSC-NDEPHWFRSA-N 484.556 3.733 0 40 JHAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)c1 585274387 VWYLOSOYUZNRCG-AREMUKBSSA-N 488.028 3.848 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)N[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@@H](O)[C@H]1c1cnc(C2CC2)[nH]1 2332241972 XXKVKMHSVNQFAG-RMVZNSSTSA-N 495.530 3.536 0 40 JHAB CC1(C)CN(c2ccccc2)C(=O)[C@H]1OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 688166 PHQMUOIUUGXQDU-BJKOFHAPSA-N 482.536 3.879 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2c1 911439 PYLPRBZECFCUPR-RUZDIDTESA-N 482.519 3.863 0 40 JHAB CC(C)CC(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1 1334879 NYHZPELBHLINFD-AWEZNQCLSA-N 463.369 3.622 0 40 JHAB COc1cc([C@H]2c3c(cc(OC)c(OC)c3OC)C[C@@H]3COC(=O)[C@@H]32)cc(Br)c1O 1612498 BSKICLMHDWRWQY-PUECVXPYSA-N 479.323 3.666 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(C)C 2094628 ONRJMDXYFUPNCX-JLHGSKIFSA-N 456.974 3.602 0 40 JHAB biogenic CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccccc3)c2=O)=N1 2189486 FMDJXHQYMUZQFM-FCKOQQNDSA-N 492.597 3.596 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 2620976 DJXWSMLAXHYODE-IBGZPJMESA-N 463.531 3.803 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c(OC)c1 2654251 LVTGYYJPVGITGP-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl)N1C(=O)c2ccccc2C1=O 3378789 AZLSKXLJTFFERP-MRXNPFEDSA-N 497.857 3.946 0 40 JHAB O=C1CCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 3428121 IXPQHZPAEYCCHP-UHFFFAOYSA-N 453.589 3.626 0 40 JHAB CCOC(=O)c1c(NC(=O)CNc2cccc(S(=O)(=O)N(CC)CC)c2)sc2c1CCCC2 5946985 ZFAVCXBTZJRJBX-UHFFFAOYSA-N 493.651 3.885 0 40 JHAB CCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6149808 NJGXHONJCBHMJA-UHFFFAOYSA-N 481.574 3.705 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c1 8709204 XFEBPWNKRNFUQE-MHZLTWQESA-N 471.513 3.724 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N23)cc1OC 8789932 PSOFKDCSPZESBL-NVQXNPDNSA-N 467.525 3.971 0 40 JHAB biogenic Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1 8995187 WGVZAHPNBQTUSL-UHFFFAOYSA-N 458.562 3.809 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9095173 VSQGBSZJLXNBKD-HHHXNRCGSA-N 483.524 3.678 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@@H]2COc3ccccc3O2)c1C(=O)N1CCOCC1 9125181 JUBZOQHIACFTPO-FQEVSTJZSA-N 464.543 3.974 0 40 JHAB CCNC(=O)c1c(NC(=O)c2nn(-c3ccc(OCC)cc3)ccc2=O)sc2c1CCCC2 9206131 ZFMQXADQMNRYDU-UHFFFAOYSA-N 466.563 3.574 0 40 JHAB CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(OC)cc1)S2 9239180 VYTSOYDHUKCZFA-RBUKOAKNSA-N 459.959 3.909 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9245050 LQUGDZGVHFCWMO-LICLKQGHSA-N 490.025 3.828 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9463269 MQRZWRGOJHGLTF-UHFFFAOYSA-N 458.540 3.557 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc(NC[C@@H]3CCCO3)c3ccccc3n2)cc1OC 9474916 ACQVNPDYNQORPC-SFHVURJKSA-N 482.606 3.689 0 40 JHAB Cc1nc2cc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2n1-c1ccccc1 9507452 SFALKNFUEBVELC-UHFFFAOYSA-N 495.539 3.927 0 40 JHAB Cc1cccc(-c2nnc(SCCN3C(=O)c4ccccc4S3(=O)=O)n2Cc2ccco2)c1 9546624 FNIAJGROMMITOD-UHFFFAOYSA-N 480.571 3.832 0 40 JHAB COc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1S(=O)(=O)N1CCOCC1 9590567 LRRXAJJCTIYILU-UHFFFAOYSA-N 476.938 3.882 0 40 JHAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCc1ccc(Br)cc1F)C2=O 9634464 LSUQVXDQUUBRRV-ODXCJYRJSA-N 455.324 3.768 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)cc1 9665152 AQPGVYBUUQBKJD-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB C[C@H]1Oc2c(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cccc2[C@H]1C 9666857 PVYPUIHTMQRNCV-DLBZAZTESA-N 464.953 3.733 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)cc12 9670604 AZJFCDKTRCRYCS-UHFFFAOYSA-N 483.638 3.988 0 40 JHAB O=C(NCCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccc(Br)cc1 9782328 VRMQULCQPLNQOQ-GOSISDBHSA-N 459.340 3.704 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9791261 RGLWNPYHPQLOTO-UHFFFAOYSA-N 490.541 3.674 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(F)cc2)cc1 9847018 GTAZKQLMNWOGTF-UHFFFAOYSA-N 450.438 3.947 0 40 JHAB COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1OC 10220731 SANCCRCOEDNGOC-UHFFFAOYSA-N 493.585 3.656 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 10228144 XAEZPUNHRBFOGS-UHFFFAOYSA-N 481.475 3.676 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C 10314611 VDGZPVRZZYCFDW-UHFFFAOYSA-N 481.574 3.733 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c(C(F)(F)F)c1 10641138 IUSOFZNDWJCJSJ-KBPBESRZSA-N 499.511 3.714 0 40 JHAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1cccc(Cl)c1 11223270 HLATWBPVORDRQO-LBPRGKRZSA-N 452.868 3.890 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN=C1SCc1ccc(F)cc1 11757672 UFJYQXCFELXDQR-UHFFFAOYSA-N 461.584 3.746 0 40 JHAB COCCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 11914915 MUJNXVLLTADOKF-HSZRJFAPSA-N 467.522 3.698 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSCC(=O)Nc2ccc(Cl)cc2)c1C 12260874 FDSQWJVZPDSNCC-UHFFFAOYSA-N 466.943 3.559 0 40 JHAB NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 12473601 CGLLZLMJMVRBKA-FQEVSTJZSA-N 499.543 3.549 0 40 JHAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 12569669 AQQOFIYVJFEJHR-HNAYVOBHSA-N 488.660 3.828 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc(-c4cccs4)cs3)C2)cc1 12759406 DZBIDUDFPFAVGP-AWEZNQCLSA-N 463.606 3.920 0 40 JHAB CCOC(=O)Cc1nnc(SCC(=O)Nc2cccc(SC)c2)n1Cc1ccccc1 12849730 PBLNXLJPKKHTHU-UHFFFAOYSA-N 456.593 3.885 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(Cl)cc1Cl 12905287 VDUGSOSUWRGWCU-UHFFFAOYSA-N 467.740 3.662 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N(Cc1ccccc1)c1ccccc1 12909355 MJBAKSWWBDIIDW-UHFFFAOYSA-N 456.589 3.545 0 40 JHAB CCN1CCc2nc3ccccc3c(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2C1 12979252 JIPKXMWTDCLFPR-UHFFFAOYSA-N 464.591 3.650 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccc2)CC1 13041996 VZZLYHZHOFCTBJ-UHFFFAOYSA-N 455.624 3.533 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1 13112947 JRMFPHXBHMZCSQ-UHFFFAOYSA-N 476.602 3.959 0 40 JHAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507073 JMTZKQZFEXITGQ-VWLOTQADSA-N 477.561 3.994 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13507197 ILSVFKNOGFQVSB-VWLOTQADSA-N 474.561 3.800 0 40 JHAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ncoc3-c3ccc4ccccc4c3)cc2)CC1 13565470 WBMYAUKRXWAMHH-UHFFFAOYSA-N 476.558 3.829 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 14224048 JHTMNDGEXWYXEN-UHFFFAOYSA-N 459.549 3.555 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)O1 15314418 UBYAACVTDLFQOQ-AYITZIEFSA-N 460.640 3.819 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCc1ccc(-c3ccc(Br)cc3)o1)C2=O 15543966 CJISCRTYOPYRBY-RCDICMHDSA-N 474.355 3.826 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3cc4c(cc3Cl)OCO4)c2)C1 16477057 AXLYWZFWXNNKFI-ZIAGYGMSSA-N 450.944 3.988 0 40 JHAB CCOc1ccc(NC(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 17307970 FPHWIBOZBUWKTF-OAQYLSRUSA-N 458.518 3.969 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150787 KEUXWOYRIDJUSH-XHOYROJHSA-N 454.548 3.503 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12 20675365 HAXGFUPPCQZHSK-RTWAWAEBSA-N 481.549 3.978 0 40 JHAB Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2c(=O)n1-c1ccc(Cl)cc1 22499900 VPVDKQSGLKWFPZ-UHFFFAOYSA-N 496.976 3.850 0 40 JHAB C[C@H](NC(=O)[C@H](C)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 22912791 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COc1cc(-c2nc(Cn3nnc(C(=O)Nc4cccc(Cl)c4)c3N)c(C)o2)cc(OC)c1OC 33169938 PQSFFLVPRARQOB-UHFFFAOYSA-N 498.927 3.804 0 40 JHAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c2=O)c1 38487292 FDSFACCDCZDPQJ-UHFFFAOYSA-N 468.469 3.596 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 38772276 UFSDAPBTJAIHPL-UHFFFAOYSA-N 471.623 3.964 0 40 JHAB COc1ccc(OCCCC(=O)Nc2cccc(-c3c4c(O)n[nH]c(=O)c4c4n3CCC4)c2)cc1 40114622 GKNPCGPDQCPORF-UHFFFAOYSA-N 474.517 3.850 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 40159307 PGRVQPWIHFXZJA-UHFFFAOYSA-N 455.536 3.703 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc(Cl)c1Cl 44857326 GPOQGTKQRWIVQH-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB CCOC(=O)[C@@H](NC(=O)CS[C@@H](C)C(=O)Nc1cc(C)on1)c1cccc2ccccc12 58166604 LKAWDPIEFJHMAM-BTYIYWSLSA-N 455.536 3.617 0 40 JHAB CCN(CC)C(=O)CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccccc2OC)c2ccccc21 59204693 JCLNRNDXDXLYFA-NDEPHWFRSA-N 484.556 3.836 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN2C(=O)C(c3ccccc3)=NC23CCC(C)CC3)CC1 71327858 YOOQUIWJQLLXAL-UHFFFAOYSA-N 474.605 3.582 0 40 JHAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(Cl)c4)CC3)nc2N)cc1Cl 71771585 NRKFPRQJIUVRKR-UHFFFAOYSA-N 494.404 3.534 0 40 JHAB CC(=O)C1=NN(c2cccc(Cl)c2C)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 101406764 VQAQTEGJPJJIFO-SJLPKXTDSA-N 460.715 3.734 0 40 JHAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](OC(C)=O)C[C@@]32O)C1 169374065 ANNNOIZFDGPVNC-QYQQHNLFSA-N 474.594 3.717 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222393152 CVCGRRIMOVYCMR-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 222646144 GXSTVQWTACRAIU-SFHVURJKSA-N 454.548 3.777 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223038254 IGRIFTLEVAHUNF-NRFANRHFSA-N 460.596 3.616 0 40 JHAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223289433 PXZGWHGVOXBSFM-MHZLTWQESA-N 490.600 3.867 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223426819 RBHURGLWZICTBH-GFCCVEGCSA-N 493.998 3.773 0 40 JHAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)s1 223648986 HXOSGRSCRHTQKM-OAHLLOKOSA-N 450.586 3.638 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccncc2)c1C 223714011 YNIIQLXCYUVUBB-DNQXCXABSA-N 463.607 3.869 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223816710 WKSXXNLJODEQJE-SFHVURJKSA-N 492.041 3.582 0 40 JHAB COc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 224531719 XSMRKTZSPRCOGQ-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)ccc21 225084790 ZTAIVKQOUDIMQU-UHFFFAOYSA-N 455.561 3.641 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225469357 ZNVWEJUUMROZKV-PGRDOPGGSA-N 494.057 3.828 0 40 JHAB O=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505936 UDLFGBOWXTVQAJ-MRXNPFEDSA-N 471.019 3.929 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225959873 GFYJALXSMNBKPM-GUDVDZBRSA-N 454.644 3.843 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 226076427 IJVODHHYWATFPI-UHFFFAOYSA-N 472.607 3.757 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245229659 CMSWWTUWXJFMDN-QSGNWFJVSA-N 458.489 3.653 0 40 JHAB COc1ccc([C@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CCN2C(C)=O)cc1 257249434 JIHWNPMTHVUMAE-RUZDIDTESA-N 460.534 3.726 0 40 JHAB Cc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3cccc(Cl)c3)O2)c1 257290055 QBJPRZNFFFOHCY-IMSXRSKXSA-N 461.942 3.962 0 40 JHAB CC(C)C[C@]1(O)CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C[C@@H]1Oc1ccc(F)cc1 257319934 VUQWDCPPJMBOGR-XUZZJYLKSA-N 487.963 3.590 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCc1ccco1 408559341 LQJGGMDVCQZERC-UHFFFAOYSA-N 465.325 3.538 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408639654 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MHMFKPCAROCESW-CYBMUJFWSA-N 454.481 3.745 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 3274860 SEFMFPOBPNDMHC-RPBOFIJWSA-N 456.542 3.765 0 40 JHAB COC(=O)c1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc(C(=O)OC)c1 3369441 QEWILJKHKWPZLP-UHFFFAOYSA-N 466.475 3.522 0 40 JHAB O=S(=O)(c1ccc(Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc1)N1CCCC1 3533848 GRIQGTZRPFXQRF-OAHLLOKOSA-N 477.637 3.516 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134586 ZNVPABGPHIXZOU-QHCPKHFHSA-N 494.527 3.598 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCC2)c1 8591518 AOMKWEKPBZKKMM-QFIPXVFZSA-N 479.533 3.981 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 8617335 WPNFDWYFZRJCME-NRFANRHFSA-N 480.594 3.601 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)c(Cl)c1 8673255 DJTGUPAQMPOFHL-UHFFFAOYSA-N 460.968 3.975 0 40 JHAB O=C(NCC(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1cccs1 8687122 KXNAXSSFWQSRDP-QPPBQGQZSA-N 483.634 3.676 0 40 JHAB O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1 8687237 GFTYHYWTOMKBTD-UHFFFAOYSA-N 461.493 3.584 0 40 JHAB COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCCC[C@@H]43)C2=O)cc1 8694601 XBXBRAGULDMOJL-AUSIDOKSSA-N 473.451 3.898 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 8720008 WQEOWLCPMLMKCX-IBGZPJMESA-N 483.572 3.501 0 40 JHAB Cc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)cc1S(=O)(=O)N(C)C 8724023 CZYZOSITQGEYQU-DEOSSOPVSA-N 469.632 3.893 0 40 JHAB O=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)c1ccc(O)cc1O 8803447 VIEOSSRCNVFQAR-UHFFFAOYSA-N 486.509 3.881 0 40 JHAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8826302 DBKIVNALPGWXPC-GOSISDBHSA-N 451.470 3.984 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]n2)c(O)c1 8845586 GJZRRHCJSUWOPI-MRXNPFEDSA-N 454.552 3.764 0 40 JHAB O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8883412 YDBSIRTWBAJRFR-JXMROGBWSA-N 480.945 3.849 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8965601 BZKYGAKWLQZDTA-QHCPKHFHSA-N 487.025 3.671 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)OCO2 9128234 WSMRNUVGEUKLPM-LJQANCHMSA-N 458.561 3.607 0 40 JHAB O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9155517 NIKCZVMAVDDMLW-HXUWFJFHSA-N 484.603 3.915 0 40 JHAB COc1ccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Br)c2)cc1 9237818 DIULYFCZUTYZAW-MSOLQXFVSA-N 490.383 3.764 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCC[C@@H]1c1nc2ccccc2s1 9255861 ZUIOYDAZWXVPDL-QGZVFWFLSA-N 451.520 3.607 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 9261029 MIJYEYUIJTVPGL-SJPXOZHESA-N 454.504 3.692 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CSC3)cc1 9363796 CKTALQWGYAWWCK-UHFFFAOYSA-N 456.593 3.902 0 40 JHAB CCn1c(CN(C)[C@H](C)c2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9366964 YDSALRZYHGNTQC-QGZVFWFLSA-N 499.662 3.880 0 40 JHAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1 9390815 XMFZCSRFRDWZMO-CQSZACIVSA-N 474.970 3.903 0 40 JHAB COc1ccc(OC)c([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nnc(C)s2)c1 9430130 BPLJVFGBPJQNIW-LJQANCHMSA-N 465.487 3.729 0 40 JHAB CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccco1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]12 9456631 OLVUCIJXRGQWCU-IPMKNSEASA-N 450.491 3.574 0 40 JHAB C[C@@H](c1nnc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9465231 UQRBIUPYPHMQRP-LAUBAEHRSA-N 469.586 3.721 0 40 JHAB CCN(c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1)C(C)C 9469777 YHEGFDZIYMPODC-DEOSSOPVSA-N 474.508 3.928 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc3n2)cc1 9498100 CWLNIBKHDLTZSU-UHFFFAOYSA-N 490.585 3.962 0 40 JHAB CC(C)c1ccc(NC(=O)[C@H](c2ccccc2)N(Cc2ccco2)C(=O)C[C@H]2NC(=O)NC2=O)cc1 9601382 JUZUPNKOUAWTIY-VWNXMTODSA-N 488.544 3.710 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)cc2)C1 9646490 VBSNUVARJZCZFI-IAGOWNOFSA-N 478.014 3.765 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)CC1=O 9668967 QZMWPPWLZFUKCQ-QFIPXVFZSA-N 482.584 3.949 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCSc2ccccc21 9730274 YVGQRUMGZQIILZ-HNNXBMFYSA-N 464.918 3.990 0 40 JHAB CCCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2cc(S(N)(=O)=O)ccc21 9794365 BURRUGPHIOCUCS-QGZVFWFLSA-N 490.651 3.666 0 40 JHAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)c12)OC(C)(C)CC3 11865489 GHKUMLWXBYYVNR-QFIPXVFZSA-N 451.475 3.526 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3oc(C)nc3c1)n2C 12548231 FKDGPBPMPNEBHL-UHFFFAOYSA-N 469.567 3.625 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12552222 YUYDWSUEJXHJQN-UHFFFAOYSA-N 457.939 3.818 0 40 JHAB COc1ccc2c(COC(=O)CSCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc(=O)oc2c1 12644100 NCZRVNIRBCKUHS-UHFFFAOYSA-N 498.582 3.955 0 40 JHAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl 12709930 BQNZSSJXOGINOU-UHFFFAOYSA-N 470.957 3.939 0 40 JHAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12770970 IDWDRALSARUKPN-UHFFFAOYSA-N 499.493 3.840 0 40 JHAB O=C(Nc1ccnn1Cc1ccccc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12780455 PWUFNPDUPXZBOK-UHFFFAOYSA-N 492.523 3.990 0 40 JHAB CCc1ccc(CCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12793637 ASUZEQOWORSYQV-UHFFFAOYSA-N 482.584 3.896 0 40 JHAB COc1cc(NC(=O)[C@@H](C)Sc2nc(O)c3cnn(-c4ccccc4)c3n2)cc(OC)c1 12807315 SWNSSIHHRDORMJ-CYBMUJFWSA-N 451.508 3.658 0 40 JHAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Br 12825328 QZUSFTBAXIUXKJ-UHFFFAOYSA-N 467.385 3.814 0 40 JHAB CN(C[C@@H](O)COc1ccc(Br)cc1)S(=O)(=O)c1ccc2ccccc2c1 12867890 UMNHJSJJZHPPCS-GOSISDBHSA-N 450.354 3.663 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3scc(-c4cc(OC)ccc4OC)n23)cc1 12878947 DBQXKBLQVINTRD-UHFFFAOYSA-N 470.576 3.892 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc2c1OCCO2 12992600 YJSKTKQYWFNLMI-QPJJXVBHSA-N 462.468 3.843 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)n2)cc1 13029969 LQJKNKXFMSOTNJ-UHFFFAOYSA-N 490.582 3.947 0 40 JHAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 13031602 PDDXNXSJGDEDPL-UHFFFAOYSA-N 451.470 3.867 0 40 JHAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501057 WOMDHHHAUASMMN-QHCPKHFHSA-N 468.602 3.754 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1I 13647274 XSBGVBCFDIAVOH-OAHLLOKOSA-N 473.332 3.881 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715926 VZLZWRNDUOFADV-FQEVSTJZSA-N 487.519 3.738 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1O[C@H](C)C(=O)O 15013219 DPLIRFKSBJFEEF-PFJSLNBISA-N 465.289 3.947 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15276303 ZYXGJLLWVDKLSV-MHGOFZMESA-N 463.537 3.739 0 40 JHAB COCCNC(=O)c1c(NC(=O)COC(=O)C2(c3ccccc3)CCC2)sc2c1CCCC2 16377042 WUROIQKDBGKRFT-UHFFFAOYSA-N 470.591 3.607 0 40 JHAB CCCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 16733857 DYGGXZYQPSTUAI-PIUNUONSSA-N 479.558 3.789 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(Cl)cc1 18006196 NSJBUNBJUSCWAB-CWBXHPNXSA-N 464.949 3.835 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1C 18026559 OWNGNHQIGPDGNM-UHFFFAOYSA-N 455.511 3.562 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1Cl 20005978 SPQAFEVPVWMJNE-OAQYLSRUSA-N 458.967 3.555 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1C 20008886 JDGOIVJKPRBJCD-OAQYLSRUSA-N 454.548 3.541 0 40 JHAB COc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1cccc(I)c1 20151775 MPDGTAJISHCALC-UHFFFAOYSA-N 490.706 3.778 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3ccccc32)c(OC)c1 20573835 NONIWSFGGSOADK-SANMLTNESA-N 489.553 3.622 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c1nc1ccccc12 20675399 UVYZFAKDOYLSQY-VXKWHMMOSA-N 451.523 3.969 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)[C@@H]1c1ccc(OC)cc1 21502369 ISFVOJAUUVLPKZ-GJZUVCINSA-N 477.561 3.565 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)cc1 22627958 JOEBFNOEVZSCRM-UHFFFAOYSA-N 450.520 3.805 0 40 JHAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854056 MYGUWFNUFCATNI-MRXNPFEDSA-N 479.400 3.750 0 40 JHAB CCCCCCc1nc(SCc2nccn2C(F)F)c2c(=O)n(C)c(=O)n(CCC)c2n1 23021165 QWIWQKFDYRZGRA-UHFFFAOYSA-N 466.558 3.907 0 40 JHAB Cc1ccc(OCCOC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 23109553 AMFIOKMNDKQDHQ-JOCHJYFZSA-N 452.517 3.901 0 40 JHAB CC(C)Cn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O 23126753 MYGBPFUBELQOPX-UHFFFAOYSA-N 455.312 3.680 0 40 JHAB c1ccc(CN2CCN(c3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)CC2)nc1 23989460 RREGPJLGJKYKHN-UHFFFAOYSA-N 492.674 3.969 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN(CC(F)(F)F)[C@H](C)C3CC3)nc12 24974333 SNOYCAQAYOSHRQ-CQSZACIVSA-N 469.533 3.837 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccccc2)c1 34880071 IAGYWIVHCMRODT-IBGZPJMESA-N 468.575 3.772 0 40 JHAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40397851 SOMJTRJWSFJUFD-UHFFFAOYSA-N 459.893 3.895 0 40 JHAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 57063940 LXUAKDBECNSXHE-UHFFFAOYSA-N 490.482 3.743 0 40 JHAB CC[C@H]1CCCCN1C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 57504509 XCSRLUJJJBJETE-KRWDZBQOSA-N 466.929 3.658 0 40 JHAB Cc1ccc2cc(CN(Cc3nnnn3CCc3ccccc3)C[C@H]3CCCO3)c(=O)[nH]c2c1C 57615783 BWSSMXJBMXTYGU-XMMPIXPASA-N 472.593 3.555 0 40 JHAB COc1ccc([C@H](CNC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)N(C)C)cc1 58855276 SWHYECGQPXLHDS-NRFANRHFSA-N 466.504 3.975 0 40 JHAB COc1cc2ncn(CCCC(=O)NC[C@H]3CCN(c4cc(Cl)ccc4C)C3)c(=O)c2cc1OC 68842256 HSFOEGLAWXMNTP-GOSISDBHSA-N 499.011 3.798 0 40 JHAB O=C(Cc1ccc(Br)cc1)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96544234 MGNWXDCWZKUEGX-GZTJUZNOSA-N 463.328 3.983 0 40 JHAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N3[C@H]2CC(C)(C)C[C@@]1(C)C2 100787541 VWPPQABJUJNTQG-WOILTVAASA-N 476.577 3.610 0 40 JHAB biogenic CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc(C(=O)OCC)c(C)n2C)cc1 100861058 ZOBMSQRSBZBAOV-VHXPQNKSSA-N 495.667 3.904 0 40 JHAB Cn1ccnc1-c1sc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)nc1-c1ccccc1 102740840 UMKBVCGRHBYBEU-IAGOWNOFSA-N 463.563 3.714 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 210039639 HJXQYWWTJGCDIL-WLGHQHAYSA-N 476.598 3.894 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc12 222582292 DCFHJANTWRDCGT-UHFFFAOYSA-N 454.426 3.553 0 40 JHAB Cc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223175858 KOEPLFGINUHSFY-JWQCQUIFSA-N 461.635 3.876 0 40 JHAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223789435 GTWSUAQKVKYSOX-GOTSBHOMSA-N 459.579 3.979 0 40 JHAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O 225451343 OHXSLFOEUUNRIC-FCHUYYIVSA-N 469.636 3.894 0 40 JHAB CCN(CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1)S(=O)(=O)c1cc(F)ccc1OC 226076606 DOSJAGMTKPZTEC-UHFFFAOYSA-N 490.557 3.581 0 40 JHAB CCOc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(OCCn2nc(C)cc2C)cc1 257220709 DLUPAZFXYJJFQT-QHCPKHFHSA-N 453.583 3.849 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](c3nccnc3-c3ncc[nH]3)C2)cn1 257248390 JDLGJGCWXZMJMO-FQEVSTJZSA-N 454.534 3.881 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1nnc(-c3ccccc3)s1)O2 260798387 SLJHRJUVHQTLNL-GOSISDBHSA-N 472.592 3.668 0 40 JHAB CCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1NC(=O)c1ccccc1F 408558237 IVCRYPRGPNDKLG-UHFFFAOYSA-N 458.511 3.964 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc(C(=O)OC)c1 408614392 BSJNJPYBEGYCFI-HSZRJFAPSA-N 494.525 3.879 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)c(Cl)c1 408636852 UYDSAFUZYCXDKT-UHFFFAOYSA-N 467.758 3.589 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 408652337 CHIIACULOASGEY-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c(C)c2)CC1=O 408662119 MPVVFDCOWXZEDQ-CTLNGZQNSA-N 496.563 3.819 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)ccc1Cl 408693140 JEOSSLOMDGNEGS-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1C(=O)N1CCCCC1 408693528 YRGFPMILUOPQPJ-UHFFFAOYSA-N 473.595 3.508 0 40 JHAB O=c1/c(=C/c2cccn2-c2ccc(I)cc2)sc2nc3ccccc3n12 408967303 UTFBAWDXCYFOTM-PDGQHHTCSA-N 469.307 3.852 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2nccs2)n1C 409359902 YPMUUEHLMSLIOJ-OAHLLOKOSA-N 465.004 3.783 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409361297 RDLVQERUWKDKBT-MRXNPFEDSA-N 472.014 3.893 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1 409410501 XPOFLKPWUXXYLC-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB O=C(c1cccc(F)c1)N1CCO[C@]2(C1)C(=O)N(Cc1cccs1)C[C@H]2c1ccccc1 585106957 MGELOIQUMMQEAC-DHLKQENFSA-N 450.535 3.925 0 40 JHAB Cc1ccc(Cl)c(OCC(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)c1 643554660 HVFWLNJXBMOSHP-SANMLTNESA-N 486.996 3.546 0 40 JHAB O=C(c1cnc2ccccc2n1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643579239 XPSANQHTBAANTJ-UHFFFAOYSA-N 488.588 3.550 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCC[C@@H]3CO)cc2Cc2cccc(c2)C1 643580677 ZVEZUPBZSNTPHB-AREMUKBSSA-N 466.622 3.741 0 40 JHAB CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1OCC 679165 JQJLUSAKTBRWTI-ZROIWOOFSA-N 464.268 3.727 0 40 JHAB CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2C)cc1 888022 LFBUSURMUQHELA-UHFFFAOYSA-N 452.488 3.949 0 40 JHAB CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(C)C)CC(=O)N32)cc1OC 2113905 YIENDPXLVVTARO-LVXARBLLSA-N 461.562 3.916 0 40 JHAB biogenic CC(C)OCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12 2407452 KJJNMSRZINRAAC-UHFFFAOYSA-N 458.569 3.662 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)NCc1ccc(Cl)cc1 2618796 FWSOKXCSMZVPRA-QFIPXVFZSA-N 450.922 3.541 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2)CC1 4121680 IDONXOAZOMFLOQ-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB COc1cc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8590072 VWDSILBPWUURRY-HXUWFJFHSA-N 461.580 3.665 0 40 JHAB COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(Cc3cccc(OC)c3)c2=O)cc1 8591542 BVPWLIYEARHOEZ-UHFFFAOYSA-N 471.513 3.718 0 40 JHAB COc1ccc(N(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 8686454 QZKBRQJXHMDJKA-OAQYLSRUSA-N 451.552 3.779 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 8882750 VLRMRXFQALAUFR-AREMUKBSSA-N 481.549 3.560 0 40 JHAB Cc1ccccc1-n1ccnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9115864 WLBNMXWIDGYMCE-UHFFFAOYSA-N 480.575 3.502 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)Nc1nccs1)CC2 9184572 ZEUGGCYFBRFAQD-JOCHJYFZSA-N 484.553 3.985 0 40 JHAB COc1ccc(-c2noc(CNc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)c(OC)c1 9207071 OPDQOCVACJTWIS-UHFFFAOYSA-N 472.567 3.931 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 9284545 KITRFPPITWQSON-CSODHUTKSA-N 486.540 3.950 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(Br)c1 9284551 KEYQZXQMNRYBHP-UHFFFAOYSA-N 495.395 3.809 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3cccs3)c2=O)=N1 9363737 MWBDTNUQQROTKV-BARSGRSVSA-N 457.580 3.935 0 40 JHAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)[C@@H]1C 9438512 FKHLNWXPJLQYJQ-GPMSIDNRSA-N 471.019 3.612 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@H](Cc4c[nH]c5ccccc45)C3=O)[C@@H](c3ccco3)C2)cc1 9491307 YCBLSKKXQPVLSI-DNQXCXABSA-N 495.539 3.910 0 40 JHAB CN(C(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)C1CCCCC1 9539726 XLEZQTISEOWIPC-DEOSSOPVSA-N 479.552 3.982 0 40 JHAB COc1ccc2c(C)cc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)nc2c1 9539777 LBMSECBYKOCMKT-UHFFFAOYSA-N 459.593 3.841 0 40 JHAB CCCCn1c(N)c(N(C(=O)/C=C/c2nc3ccccc3s2)C2CCCC2)c(=O)[nH]c1=O 9671683 PSWAOWSTOWZTFD-OUKQBFOZSA-N 453.568 3.518 0 40 JHAB COCCCn1c(-c2cc(Br)ccc2F)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 9683017 XHQDCDXJXMESLW-UHFFFAOYSA-N 487.329 3.540 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9790410 BMJGHFABKDVAMV-UHFFFAOYSA-N 462.531 3.503 0 40 JHAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1 9796131 JLIFJBUYONONIR-UHFFFAOYSA-N 463.611 3.546 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1csc(-c2cccnc2)n1 9874977 ZUDQXUKZJUYHCL-UHFFFAOYSA-N 486.619 3.960 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1nn(C)c(=O)c3ccccc13)CC2 9949038 COGKEUGSPQPINP-HSZRJFAPSA-N 461.543 3.800 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 9953189 JNZPYMZKDRTWOK-QGZVFWFLSA-N 497.596 3.918 0 40 JHAB COC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1c1ccccc1Cl 10273518 GWOAFOSIKZEXHQ-HXUWFJFHSA-N 476.982 3.892 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cc(Cl)ccc2C)cc1 10450061 TZCMPQBJSMZGHF-UHFFFAOYSA-N 464.031 3.754 0 40 JHAB CCNC(=O)c1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCCC2 11913716 BXNBKSNUEOHZPO-UHFFFAOYSA-N 456.955 3.828 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OCC)c(C)c3)ccc21 12180449 IHZDBRGDXBJLQR-UHFFFAOYSA-N 452.598 3.687 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCN(C(C)=O)C2 12378153 LDGURZOJTGXIRE-UHFFFAOYSA-N 462.527 3.923 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 12550693 LPDVZWKIKDQVGQ-OAHLLOKOSA-N 470.521 3.592 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1 12594476 FRDKCVMMNIVQSG-FQEVSTJZSA-N 475.655 3.505 0 40 JHAB COCCN[C@H]1C[C@@H](c2cccc(OC)c2)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1 12603273 BKDIFBOIZNFBKT-TZAMREQXSA-N 463.578 3.757 0 40 JHAB biogenic,in-vitro CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)cc(C3CC3)nc21 12689706 XQXMTACMRPGPGY-IRXDYDNUSA-N 497.621 3.940 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1C 13057964 NXAMVQQZAIIOQL-UHFFFAOYSA-N 451.548 3.815 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1S(=O)(=O)N(CC)CC 13108299 GUXTVSBMVVKUCM-NRFANRHFSA-N 476.595 3.926 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13117707 NUUWENMSFVGLGJ-JOCHJYFZSA-N 480.586 3.539 0 40 JHAB O=C(CSc1nnnn1Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 13127251 ITPBODLBLPEXSU-UHFFFAOYSA-N 462.510 3.844 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(SCc3ccccc3)n2C)cc1 13565230 ZEHOZPPFKBHWMI-FQEVSTJZSA-N 456.593 3.836 0 40 JHAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccccc2)cc1OC 13668902 WIPBZONVGFSMQM-SFHVURJKSA-N 466.559 3.877 0 40 JHAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N1CCC[C@@H](C(=O)Nc2ccc(O)cc2)C1 13689738 NXGHNORXXJDPHJ-VEQVNTQVSA-N 465.575 3.618 0 40 JHAB COc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(N2CCCCC2)o1 13733434 WDVLTZVKDPFEGP-UHFFFAOYSA-N 456.520 3.945 0 40 JHAB O=C(CSc1ccccc1C(=O)OCCCn1c(=O)[nH]c2ccccc21)NCc1ccco1 14019354 FZARXBFXLKWUFR-UHFFFAOYSA-N 465.531 3.578 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 14161257 CYWNFQMYNUOOTB-UHFFFAOYSA-N 458.518 3.969 0 40 JHAB C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)Nc1ccc(Cl)cn1 14248741 KNBDHCDQNVRZAH-SECBINFHSA-N 453.753 3.589 0 40 JHAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21 15867657 UOLQDHKRLPMIBP-UHFFFAOYSA-N 458.559 3.515 0 40 JHAB O=C(OCc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 15934743 GSQDMDBIOFOYCV-UHFFFAOYSA-N 478.998 3.708 0 40 JHAB COC(=O)c1cc(NC(=O)c2c(O)c3ccccc3c3oc(=O)sc23)cc(C(=O)OC)c1 16194014 VFYLYLAKAZOAJG-UHFFFAOYSA-N 453.428 3.539 0 40 JHAB COc1cc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16742132 YCZTWTNUYVUYKV-HXUWFJFHSA-N 475.607 3.839 0 40 JHAB COc1cccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c1 16845567 WCTJRSRMYAKLJH-UHFFFAOYSA-N 499.658 3.814 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)nc1 18062711 XGHGQNAAHYGJMZ-UHFFFAOYSA-N 478.618 3.830 0 40 JHAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18199938 OIADHINHZYHXQW-QHCPKHFHSA-N 452.532 3.644 0 40 JHAB Cc1cc(C)c2sc(N(CC(C)C)C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)nc2c1 18228163 IQVRUIPQBGNQMM-UHFFFAOYSA-N 490.651 3.575 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccn2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 19214568 DKKIFPJZIAESRV-RUZDIDTESA-N 490.011 3.998 0 40 JHAB CCCCn1nnnc1CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@@H](C)C3 19297484 CPXVZOQAJBYXIY-HUUCEWRRSA-N 474.656 3.841 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3Cl)cc2c1 19563465 QNCDUJWEDBBABP-UHFFFAOYSA-N 484.984 3.947 0 40 JHAB COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCc3ccccc3)n3c2nc2ccccc23)cc1 19819398 HORZMWLGNXVIDJ-XMMPIXPASA-N 454.530 3.882 0 40 JHAB O=C(c1ccccc1)N1CCN(C[C@@H](O)COc2ccc3ccccc3c2Br)CC1 19913347 BZTWSIFQUFCPJG-HXUWFJFHSA-N 469.379 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1OC 20005846 PREFUNPYVIFRBT-HXUWFJFHSA-N 476.501 3.510 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 20006789 KFZGKYULZVGQBP-OAQYLSRUSA-N 472.994 3.863 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)c1ccc(C(=O)c2ccccc2)cc1 21282923 JNGLYUCWUJUKCI-LJQANCHMSA-N 458.514 3.835 0 40 JHAB O=C1CCC(=O)N1CCC(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 21589714 ZHNWFZYYJYESLR-MRXNPFEDSA-N 492.395 3.624 0 40 JHAB CN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1 23134463 JFIWEAFXQZXKIK-UHFFFAOYSA-N 490.629 3.832 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)C2CCN(c3ccc(-c4ccccc4C)nn3)CC2)n1 23143323 UUWZEIQSLOJWJZ-UHFFFAOYSA-N 465.579 3.869 0 40 JHAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)c2ncccc12 24579088 QWLGVKBAVXTOFR-UHFFFAOYSA-N 463.556 3.739 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 25436266 AVRIDYCWACUTPZ-UHFFFAOYSA-N 489.601 3.785 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccccc2)CC1 26108872 CQMTXEMZXKIAIP-UHFFFAOYSA-N 496.460 3.884 0 40 JHAB C[C@]12CCC(=O)N1[C@H](C(=O)NCc1cn(-c3ccccc3)nc1-c1ccc(F)cc1)CS2 26319964 CSUMCKQEQMKRIW-RDPSFJRHSA-N 450.539 3.749 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2ccccc2o1 26386473 RFEVLYVRFGAACA-GOSISDBHSA-N 483.590 3.545 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 27496805 WOQHDLROTFOYQO-FCHUYYIVSA-N 461.628 3.624 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640378 AVKLLFRNDOCCLD-ICSRJNTNSA-N 478.039 3.979 0 40 JHAB O=C(NCCc1ccccn1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 32657725 FJWYRXZZNJNXER-SANMLTNESA-N 471.582 3.709 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NC1CCN(Cc2ccc(Cl)cc2)CC1 32781175 UQPZFHMVFRNQNU-UHFFFAOYSA-N 452.986 3.837 0 40 JHAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 32781209 BSQMRGPBVAQTMY-IBGZPJMESA-N 494.032 3.661 0 40 JHAB C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(Cn2nc(Cc3ccccc3)n(C)c2=S)CC1 32911758 NSGGRUWLCQIYIK-FQEVSTJZSA-N 489.649 3.852 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccc2c(c1)NC(=O)CO2 32958286 XVGLGXCHXNBFGN-AWEZNQCLSA-N 461.499 3.732 0 40 JHAB COc1cc(C(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)cc(OC)c1OC 33067752 MTSRDYPQTUUGTA-UHFFFAOYSA-N 461.474 3.552 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 33131335 CYKKKEXIMXDFBM-UHFFFAOYSA-N 450.944 3.563 0 40 JHAB C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC[C@H](C(=O)Nc2ccccc2)C1 34889444 BHURJCVHVROIND-CVEARBPZSA-N 474.483 3.730 0 40 JHAB C[C@@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 35343692 VVWNQOYNXTUQEW-INIZCTEOSA-N 472.998 3.946 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)cc1C(=O)N1CCC(C)CC1 44903873 HHNIAAHIDSDYKZ-UHFFFAOYSA-N 482.606 3.540 0 40 JHAB CCCCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccsc2c1=O 57426413 STHPEENMHQCBRJ-UHFFFAOYSA-N 460.600 3.838 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478369 RUYRMPBETISIBL-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB 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O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1N1CCOCC1 12533837 RUQNOPRWFUVCGM-SDNWHVSQSA-N 469.607 3.740 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)nn1-c1ccccc1F 25048907 CTMIMOXBECRURY-UHFFFAOYSA-N 450.451 3.785 0 40 JHAB CN(C(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)c1cccc(Cl)c1 57494090 KOHJYTXPUCDTQP-UHFFFAOYSA-N 459.980 3.845 0 40 JHAB COc1ccc(CCNC(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1OC 26519407 UBXFJVXMFDKHJL-KRWDZBQOSA-N 454.596 3.944 0 40 JHAB CCCNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)sc2c1 1917488 HVEKLBXSTPCQNZ-RMKNXTFCSA-N 491.591 3.662 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 20150719 IBZBIEOVNWOVDH-OYSWMMLKSA-N 482.602 3.509 0 40 JHAB COc1cc2ncn(CCCC(=O)N(C)Cc3ccccc3N3CCCCC3)c(=O)c2cc1OC 10165797 TZFFEFUMSVMJAZ-UHFFFAOYSA-N 478.593 3.843 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1 44839574 XCCDBMWLJXZRDU-UHFFFAOYSA-N 451.885 3.837 0 40 JHAB CCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(C)cc2)CC1 44974608 ZSMBQACZWPKSDW-UHFFFAOYSA-N 457.527 3.681 0 40 JHAB CCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(Cl)cc2)c2ccccc21 2266422 IQTCQVHLPQLCJU-SFHVURJKSA-N 461.905 3.682 0 40 JHAB Cc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 26817032 LLJXKGUBFDFFLN-JLMYGFKKSA-N 494.526 3.783 0 40 JHAB O=C1N[C@H](CCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(O)=Nc2ccccc21 36601846 PMVJCCNVUJJFIP-LJQANCHMSA-N 461.349 3.822 0 40 JHAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1 408636338 ONVFAXQJBHWBTE-UHFFFAOYSA-N 494.356 3.911 0 40 JHAB CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 12850861 QRUHMXHHOOPTCO-UHFFFAOYSA-N 472.607 3.705 0 40 JHAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H](C)CC)cc1 12815825 NUDGBMIDWKJLPO-KRWDZBQOSA-N 462.568 3.883 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1OC 3488284 TVHWXVWQTVDMOF-UHFFFAOYSA-N 460.389 3.623 0 40 JHAB Cc1nc(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3 3416663 ATIKKXPLBKRPCT-OAHLLOKOSA-N 467.682 3.642 0 40 JHAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)n2CCC(=O)O)cc1 12931544 NQNWWXCHAHBLAN-HNNXBMFYSA-N 497.577 3.896 0 40 JHAB C[C@@H](CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)c1ccccc1 12915760 FQQLMZXIRZPUTA-FDDCHVKYSA-N 452.551 3.861 0 40 JHAB CNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 3558288 QVSDGCTXZXXJHA-NRFANRHFSA-N 487.541 3.952 0 40 JHAB CCOC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)c1 22566840 QIIJFTYXEORJQK-XSFVSMFZSA-N 459.458 3.655 0 40 JHAB C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 13163325 RXFSJMPRAVRQRB-POZUXBRTSA-N 486.985 3.957 0 40 JHAB Cc1ccc(-c2csc3ncnc(SCC(=O)N4CCN(c5ncccn5)CC4)c23)cc1 13128092 NPQXGHXIRBFJLD-UHFFFAOYSA-N 462.604 3.898 0 40 JHAB NC(=O)Nc1ccc(NC(=O)c2nnn(-c3cccc(Br)c3)c2C(F)(F)F)cc1 62581023 RUAUXGYUNTUDHO-UHFFFAOYSA-N 469.221 3.792 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCCN(Cc2ccc(C)cc2)CC1 69415531 ZUWOGQAZJXZNDU-HSZRJFAPSA-N 470.013 3.996 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)n1cccc/c1=N\C1CCCCC1 14020074 OVTWTYNHURVWGH-IMVLJIQESA-N 499.633 3.624 0 40 JHAB Cc1nnc(SCC(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)n1Cc1ccccc1 14170604 XBFCHXYOVMKARQ-JOCHJYFZSA-N 477.634 3.831 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccccc1 14200546 PLHVYPQAQBNVGJ-UHFFFAOYSA-N 479.606 3.995 0 40 JHAB Cn1cccc1[C@H]1CCCN1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8987616 RFLIGZUQWMPVKS-OAQYLSRUSA-N 465.019 3.629 0 40 JHAB O=C(O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21 409129801 SPGMLBPUGWSNLS-NVMNQCDNSA-N 453.451 3.540 0 40 JHAB CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 8719550 ZXYKWKALYRFHRT-UHFFFAOYSA-N 496.541 3.650 0 40 JHAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc2ccccc12 15019722 URLOTRUZJIAJOG-UHFFFAOYSA-N 481.603 3.665 0 40 JHAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)CC1 9096289 VEKRNWDTHTUDSA-UHFFFAOYSA-N 495.601 3.532 0 40 JHAB COc1cc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)c(OC)cc1Cl 9191055 LSWHVVKGJGWACA-GOSISDBHSA-N 499.995 3.896 0 40 JHAB CN1CCN(c2ccccc2NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)CC1 9223968 KUDJRUVYFVDVCZ-UHFFFAOYSA-N 470.639 3.644 0 40 JHAB COc1ccc(N2C(SCc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9305835 QRQCJCXGUPJFEW-IAGOWNOFSA-N 452.985 3.632 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(F)c2)N1CCCN1CCOCC1 19882093 PNNHDPNOOUPBHT-OAQYLSRUSA-N 456.901 3.853 0 40 JHAB Cn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccncc1 19831749 YFISHLOXGAQCGD-UHFFFAOYSA-N 484.629 3.903 0 40 JHAB Cc1ccc(OCc2n[nH]c(SCc3cc(=O)n4cc(Br)ccc4n3)n2)cc1 9544750 YXURWLGOFNHKLS-UHFFFAOYSA-N 458.341 3.755 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 19925886 OAWSXHSCHRZEGH-UHFFFAOYSA-N 498.005 3.788 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 9699549 KAIJYVDNUZQIOV-MRXNPFEDSA-N 461.559 3.681 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1ccc(Br)cc1 9616798 CEQAUPNLROFBHP-UHFFFAOYSA-N 478.346 3.807 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cc(C)c(Cl)cc3OC)CC2=O)cc1 9633032 ZPHOKPFFNJLPJO-INIZCTEOSA-N 494.013 3.679 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cn1cnc3ccccc3c1=O)CC2 9986997 SOWRTBVDCYZCJQ-AREMUKBSSA-N 455.514 3.588 0 40 JHAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)N[C@@H](C)CCc4ccccc4)nc23)c(C)c1 67255633 SMBKPAAUINTESA-IBGZPJMESA-N 461.591 3.797 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCc1cccnc1 408556612 JTKNBBKMRPYOGQ-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408558123 PZKDQJYTCUVYPS-UHFFFAOYSA-N 452.960 3.849 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1 38757320 INIONPBMSMXNCU-UHFFFAOYSA-N 466.607 3.840 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc(Cl)cc2)c(C)c1 34691004 HELOOVRQJUOWEI-OAQYLSRUSA-N 465.015 3.751 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223109863 CZDRURKVSLBAGV-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222542479 KPZCYOCIYCLXSQ-JOCHJYFZSA-N 494.057 3.601 0 40 JHAB CCOc1cc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)ccc1OC 223324738 AMBJETLNQRHWBS-HKWRFOASSA-N 480.517 3.791 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 224660468 OOLLDYHHPGTGPT-NRFANRHFSA-N 499.677 3.881 0 40 JHAB COc1ccc2c(c1)CCC[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225854235 OGZHDLHLOWXVSQ-QGZVFWFLSA-N 478.983 3.808 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223511070 JNZCCDGYDKBIMR-LJQANCHMSA-N 454.567 3.733 0 40 JHAB CCOc1cccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 225490400 RVCLHEVHTQEJST-UHFFFAOYSA-N 466.972 3.662 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223802233 MAMWXTGHACUXDN-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)N(C(=O)c3ccc(OC)cc3)CC4)ccc21 223032253 DYPAPXHGESWKPX-UHFFFAOYSA-N 493.541 3.627 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1 41077436 OEFBEZWDVAWKML-UHFFFAOYSA-N 466.592 3.538 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCCC1 223593988 XPCSNROQLCQMEU-UHFFFAOYSA-N 484.578 3.500 0 40 JHAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccc(S(N)(=O)=O)s3)o2)cc1 590347359 TVMRMGZCVMEPPL-UHFFFAOYSA-N 453.545 3.956 0 40 JHAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 8940987 OOFFBDNDVFMDFB-LJQANCHMSA-N 465.587 3.529 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN1CCc2nc(NC(=O)c3ccsc3)sc2C1 96334145 AGKPHBOIHMNDSS-UHFFFAOYSA-N 470.576 3.630 0 40 JHAB COc1ccc(/C=C(/NC(=O)c2ccc(OCC(C)C)cc2)C(=O)NCCCOC(C)=O)cc1 6134885 KMTRQXCIBQULEA-LFVJCYFKSA-N 468.550 3.570 0 40 JHAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)cc1 1455003 JYIAHSUDXIOBOR-SQWSFHKJSA-N 454.573 3.502 0 40 JHAB COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 11135965 HGXJFLZRXIQWQO-UHFFFAOYSA-N 462.502 3.738 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(c2ccc4c(c2)CCC4)C(=O)[C@H]13 12642449 PWAVRZVBAYVJOI-JBXXFTKJSA-N 499.611 3.692 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Oc2ccccc2)cc1 12787707 IKUUSYCFQQDLEO-UHFFFAOYSA-N 453.520 3.697 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13023659 MPGHPMZQIJLQRQ-DEOSSOPVSA-N 456.550 3.906 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)N[C@H]1CCCc2ccccc21 13101621 DZBCFYOPEUNBHE-ACJLOTCBSA-N 459.522 3.935 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN1CC(=O)N1CCN(c2ccccc2F)CC1 13565240 FICAKAXTFPGXAJ-HSZRJFAPSA-N 494.640 3.732 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 14411816 XMFCNLRZHVOUMK-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB O=S(=O)(Cc1noc([C@@H]2C[C@@H](O)CN2Cc2ccc(-c3ccccn3)cc2)n1)c1ccc(F)cc1 15674008 UZXZKIPUIUGWNM-OFNKIYASSA-N 494.548 3.553 0 40 JHAB biogenic,in-vitro O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCc1nc(-c2ccsc2)no1 15804463 ZUNRGVRKJXFHSX-UHFFFAOYSA-N 461.565 3.649 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)cc1C 19856942 SBRDNDACEWDULA-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929968 NZPWBYICKOOFMB-HNNXBMFYSA-N 469.401 3.654 0 40 JHAB CC(C)NC(=O)CN1Cc2ccccc2CC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1=O 1565553296 SCHBJTBQBJXDJE-UHFFFAOYSA-N 482.024 3.601 0 40 JHAB O=c1n(C2(c3ccccc3)CC2)c(=O)n(C2(c3ccccc3)CC2)c(=O)n1C1(c2ccccc2)CC1 717839 DWACLPAYYNPXTM-UHFFFAOYSA-N 477.564 3.784 0 40 JHAB O=C(c1ccc(N2CCN(C3=CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1)c1cccnc1 8771818 AXUQPFFTNZOLQY-UHFFFAOYSA-N 472.932 3.545 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3cccc(OC)c3)n(CCc3ccccc3)c(=O)c2n1 9299910 SILVBFKGAVQVJO-UHFFFAOYSA-N 463.563 3.595 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2cccnc2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 10383302 GHRWTBIGNDDMOT-UHFFFAOYSA-N 480.011 3.655 0 40 JHAB COc1ccc(-c2cccc(NS(=O)(=O)c3ccc(I)cc3)c2)nn1 16960164 PYSUXWRHUNEMEJ-UHFFFAOYSA-N 467.288 3.558 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2)cc1 40017125 AWFJXPDAFOBTRJ-XMMPIXPASA-N 465.575 3.723 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1 665378 PCBXOJORGHHWBT-UHFFFAOYSA-N 459.955 3.645 0 40 JHAB C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)[C@H](C)CN1C(=O)COc1ccc(Cl)cc1 673514 YCWHVCCALUQPIZ-HZPDHXFCSA-N 451.350 3.899 0 40 JHAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1 880502 AIIUIRJXPLXMGJ-UHFFFAOYSA-N 454.615 3.712 0 40 JHAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2c1 894854 FDKJJMASNXVKHC-CPJSRVTESA-N 470.577 3.853 0 40 JHAB Cc1nc2cc(N3CCOCC3)c(NC(=O)Cc3cccs3)cc2c(=O)n1Cc1ccccc1 1360566 JOWFJMRHZXTVQX-UHFFFAOYSA-N 474.586 3.833 0 40 JHAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 1373457 QIUKASSSOYMLDO-HSZRJFAPSA-N 472.593 3.821 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1)C(=O)O 1749966 HJACLWZCFFWBIQ-ODCWNRFASA-N 495.528 3.924 0 40 JHAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 2360451 WSWMOOCAZXUQGQ-UHFFFAOYSA-N 462.889 3.519 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1C 3256433 ITUPFIQOUGXLDF-QHCPKHFHSA-N 496.560 3.740 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)CC1=O 3344612 SFSPGPVKFVDBQX-AWEZNQCLSA-N 458.540 3.970 0 40 JHAB CCCCN(C(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 3431998 SWTSMIDFDNHWDS-UHFFFAOYSA-N 478.549 3.568 0 40 JHAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NC[C@@H]1CCCO1 6162582 ASMXUTOPDZNZNN-NRFANRHFSA-N 458.672 3.732 0 40 JHAB Cc1cc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)ccc1F 8594615 RBZWONSEYSWYCU-UHFFFAOYSA-N 454.527 3.737 0 40 JHAB COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1 8728434 RQMDGIFPTHAYDT-UHFFFAOYSA-N 451.976 3.507 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 8771656 LDJNEVAQYFFWOV-UHFFFAOYSA-N 483.590 3.975 0 40 JHAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1 8970028 BSYCEVSXEHOXRM-AWEZNQCLSA-N 453.905 3.525 0 40 JHAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 8990551 HAHDYBQGOBOPHE-HSZRJFAPSA-N 469.651 3.536 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2C)c1 8995184 BOUOLBQEJZCSBC-UHFFFAOYSA-N 458.562 3.809 0 40 JHAB CCSc1nnc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 9056259 BAHBQZRJMNIIHW-UHFFFAOYSA-N 454.643 3.786 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ncc(C(N)=O)s2)cc1OC 9114565 ZYFWCUZGWXVIPP-PKNBQFBNSA-N 475.530 3.764 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 9263771 VEAMKWMDFCVZNE-ZBFHGGJFSA-N 450.008 3.920 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 9284738 BJAHREBEIKJXJH-KRWDZBQOSA-N 496.541 3.715 0 40 JHAB COc1ccc(-c2c(-c3ccc(OCCN4CCC(C(N)=O)CC4)c(C)c3O)n[nH]c2C)cc1 9418544 DRGWIXHNZJBCFM-UHFFFAOYSA-N 464.566 3.651 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9467505 MMGRLVIWZCYXMI-KRWDZBQOSA-N 452.532 3.967 0 40 JHAB CC[C@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9512903 LHDUYXRRFOGHQA-RUZDIDTESA-N 453.970 3.978 0 40 JHAB Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1 9519678 WQYKEAPUJXRZPO-UHFFFAOYSA-N 467.591 3.683 0 40 JHAB CCn1c(SCC(=O)c2cc3ccccc3o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9548931 SURNIJPTQHRLOT-UHFFFAOYSA-N 485.587 3.798 0 40 JHAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)[C@H](c3ccco3)C2)cc1 9589217 VKDLYKVIRHRSSJ-QHCPKHFHSA-N 496.523 3.779 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(c2ccccc2)C2CCCCC2)C1=O 9646499 ZJGIUJIYJDDVFX-SANMLTNESA-N 463.534 3.591 0 40 JHAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1 9666651 FMAGNYNZGIUSEG-UHFFFAOYSA-N 458.562 3.641 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H]1OC(=O)c2ccccc21 9812481 JBAGRLBDORYDMM-OAQYLSRUSA-N 458.536 3.500 0 40 JHAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9876064 LARKTDGDHYXFGO-UHFFFAOYSA-N 475.640 3.786 0 40 JHAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1 9974275 HLRNTKASYGKMTN-WBVHZDCISA-N 451.386 3.727 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 10111227 YPTUCUKVUUVYFY-UHFFFAOYSA-N 491.629 3.802 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 10317575 KVOOAFCYJXTODG-UHFFFAOYSA-N 481.954 3.643 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccccc1 10326128 OFOLBWMEXLMBDN-HXUWFJFHSA-N 461.587 3.789 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccc(Cl)cc1 10445785 VFZJYGPULJCCTC-UHFFFAOYSA-N 466.987 3.719 0 40 JHAB CC1CCN(CCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 10540702 OYDZMEBLCWRBGR-OAQYLSRUSA-N 473.639 3.872 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C 11209428 RFBCVPJOWFDSBH-UHFFFAOYSA-N 466.607 3.906 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)sc2c1CCC2 12675698 LFZMBBLAYKKTIN-UHFFFAOYSA-N 464.956 3.682 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1 12743735 QJBSNIQXKHSSCE-QFIPXVFZSA-N 459.612 3.809 0 40 JHAB COc1ccc(Cn2nccc2NC(=O)c2cccnc2SC(F)F)c(OC)c1OC 13015510 ILUYYSCXSLMLHW-UHFFFAOYSA-N 450.467 3.919 0 40 JHAB O=C(CN(Cc1ccco1)C(=O)[C@@H]1COc2ccccc2O1)Nc1ccccc1Br 13149896 NQKVYYPJZXUJHG-FQEVSTJZSA-N 471.307 3.849 0 40 JHAB CCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 13165286 FWROBYDTCLVRFQ-LJQANCHMSA-N 461.547 3.777 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 13505317 FMTYWDFUJPCIEZ-HSZRJFAPSA-N 464.570 3.842 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccncc2)no1 13505784 NEWCKVGIBTYGCM-SANMLTNESA-N 489.576 3.926 0 40 JHAB CCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 13806751 SVXOZZWCAZQVHI-PIUNUONSSA-N 479.558 3.789 0 40 JHAB O=C1C(=O)N([C@H](C(=O)c2ccccc2)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 13811492 VZOMHWBENMOUSC-UGKGYDQZSA-N 472.884 3.701 0 40 JHAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(C/C=C/c2ccccc2)CC1 14303707 FXMQKOLYNRGAMA-XBXARRHUSA-N 455.609 3.693 0 40 JHAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2=COCCO2)c1 14820647 DOSIANRZDSZHDK-UHFFFAOYSA-N 458.536 3.789 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 16011683 DUZBSLXGTCZLDT-PBWVOLNLSA-N 493.844 3.929 0 40 JHAB O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1 16130967 WMDPHXBUZRTRIB-UHFFFAOYSA-N 456.904 3.786 0 40 JHAB COc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1Cl 16228278 ICTJYVKBXBECDS-UHFFFAOYSA-N 460.983 3.907 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(-n2ccc3c(cnc4c(-c5ccc(OC)cc5)c(C)nn43)c2=O)c1 19962653 VMOBJCAPAMCAIR-UHFFFAOYSA-N 498.495 3.591 0 40 JHAB COc1ccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 20109218 XWCWKLNJNZFPOU-UHFFFAOYSA-N 470.957 3.556 0 40 JHAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20219631 UXVALKHIGHUYCC-RUZDIDTESA-N 492.572 3.858 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20493106 FUDCOICQSLDJAF-UHFFFAOYSA-N 473.339 3.908 0 40 JHAB CCN1CCC[C@H]1CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 20645519 XOZVHZIYBBRVLC-SFHVURJKSA-N 456.999 3.601 0 40 JHAB CCn1c(=O)n(CCC(=O)O[C@@H](C)C(=O)N(c2nccs2)C2CCCCC2)c2ccccc21 21552692 WUTCNKSBACMOJV-KRWDZBQOSA-N 470.595 3.967 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 22467917 BTNCZCIDBZYLKZ-UHFFFAOYSA-N 460.474 3.754 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C 22516711 ACFJJLZOBFVMFX-UHFFFAOYSA-N 466.607 3.984 0 40 JHAB Cc1cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)ccc1F 22851675 UZKJBCSMJUDWJV-DEOSSOPVSA-N 497.592 3.705 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)C[C@@H]3C=CCC3)s2)c(=O)n(-c2ccccc2)n1C 23325146 DNOKVAOSYRJQDZ-HZPDHXFCSA-N 498.634 3.750 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCN(c2ccc(Cl)nn2)CC1 30629791 GBJHHOAZOSEXAG-UHFFFAOYSA-N 478.018 3.550 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)C3CCCC3)cc2)c1 31960666 OIOFVDKAXUXXKD-UHFFFAOYSA-N 471.000 3.559 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2)CC1 32125104 RNWRRIBZCLQEKG-UHFFFAOYSA-N 494.402 3.560 0 40 JHAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1 32125233 YBLBSSQGTUFDPE-UHFFFAOYSA-N 468.623 3.905 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c1 32125417 HQQNSWUXMGQMSW-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2CN(C)C2CCCCC2)C1 32916137 VFXGDGLUTHSHLA-OAQYLSRUSA-N 487.670 3.830 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)cc1C 33623777 AGPQHNASGTUQSC-UHFFFAOYSA-N 455.559 3.757 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)c1 35351600 ANDRGDIAIXDWRR-UHFFFAOYSA-N 482.986 3.986 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(=O)Nc3c(C)cc(C)cc31)N1CCC[C@H]21 35843306 UJPDBNVSNRGNTJ-VLTRPUBQSA-N 479.964 3.705 0 40 JHAB COCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)N[C@@H]1c1c(F)cccc1Cl 39996834 RZSVWDNRXKAMJW-FQEVSTJZSA-N 476.888 3.907 0 40 JHAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 40018013 RQQRPZANHKRQQE-LIRRHRJNSA-N 486.644 3.586 0 40 JHAB CN(C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)c1ccc(Br)cn1 40139063 GGXFRRNPTDIHGN-LLVKDONJSA-N 453.134 3.623 0 40 JHAB O=C(COc1ccc(Br)cc1)Nc1cc(-c2ccccc2)nn1[C@H]1CCS(=O)(=O)C1 41024817 YNKCNQZOLZZPBL-KRWDZBQOSA-N 490.379 3.690 0 40 JHAB Cc1cccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)c1 41077504 PXIXNVHNFVLNNX-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB O=C(Nc1cccc(NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)c1)c1ccncc1 71835271 VMDPNZHLGSGPKH-GOTSBHOMSA-N 481.512 3.546 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccccc1F)C(C)C 72191911 CLOIIVGTPKYNIB-MRXNPFEDSA-N 462.576 3.752 0 40 JHAB COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccccc1 79489778 WNHVGLZISJTGIO-INIZCTEOSA-N 464.503 3.716 0 40 JHAB O=C1N[C@H](CCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)C(O)=Nc2ccccc21 95480050 RSAAEPAYEDSKDV-LJQANCHMSA-N 450.470 3.853 0 40 JHAB CCc1ccc(CNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 97943709 SUBLHKIRDOGFNB-RUZDIDTESA-N 487.604 3.589 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Br)o3)C2=O)cc1OC 97985806 PLZLVOOSVWVVOE-XNTDXEJSSA-N 481.324 3.526 0 40 JHAB O=C(Cc1ccccc1F)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O 97986011 LAAHBKBJKHVSLE-GZTJUZNOSA-N 450.438 3.822 0 40 JHAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C[C@@]34C=C[C@H]2O4)cc(OC)c1OC 108234068 DQRQPRCSBVSCTF-OMCBRXDHSA-N 478.545 3.761 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 205679293 ZEXJNWYQNRBUIL-BJMVGYQFSA-N 465.119 3.517 0 40 JHAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc2)cc1 205785682 KDDNDZASKCGIMP-XDHOZWIPSA-N 455.488 3.902 0 40 JHAB COc1ccc(CCNc2ccc(S(=O)(=O)NCCc3ccccc3)cc2C(=O)O)cc1 217616018 MRLTVUAIHRFEPZ-UHFFFAOYSA-N 454.548 3.569 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222567205 YRBWUCXZNMZWDT-KRWDZBQOSA-N 494.057 3.567 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)cc2)CC1 222649850 YWDVOLSKHWSUEQ-UHFFFAOYSA-N 486.590 3.520 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222668145 YDKXOHGPPRFBFS-HXUWFJFHSA-N 495.645 3.792 0 40 JHAB O=C(NCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1 222986937 WSBYWIXWOJGZCK-NRFANRHFSA-N 487.375 3.722 0 40 JHAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1 223201253 HCTYZCRRKRWELT-BJKOFHAPSA-N 492.601 3.735 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2F)s1)c1ccc(Cl)cc1 224264799 LMOWBPHPONCTPO-UHFFFAOYSA-N 487.003 3.795 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 224496209 RYTXPNMFJBOUNJ-UHFFFAOYSA-N 462.622 3.798 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224621926 ZJPMSZZUHURMMZ-UHFFFAOYSA-N 490.069 3.794 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)S(C)(=O)=O)c1 224635521 PWMYCHJKUHERIO-UHFFFAOYSA-N 457.596 3.924 0 40 JHAB CC(C)Oc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224906753 UPIMDDVYXBIKEC-UHFFFAOYSA-N 466.972 3.710 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 225190318 LJJXPEVHFHSFOY-RUZDIDTESA-N 492.597 3.508 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl 225535939 RHDRKRJCOYCSGM-CQSZACIVSA-N 468.934 3.695 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H]1CCCc2ccccc21 225637651 QYWSVFXUQWSGJP-HSZRJFAPSA-N 456.608 3.996 0 40 JHAB Fc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCc4ccccc4C3)n2)cc1 225947830 POSLHOWOMYKFMQ-UHFFFAOYSA-N 478.597 3.502 0 40 JHAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NC(C)C)cc1 260764491 UFGZGLQMNZCXIX-OAQYLSRUSA-N 495.645 3.711 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)C2)cc1 260890328 CDUCNUFVVBBWGB-FQEVSTJZSA-N 471.623 3.507 0 40 JHAB CCOCCCNS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1 408561475 SWRZMLFBNFVMBG-UHFFFAOYSA-N 461.367 3.959 0 40 JHAB O=C(Nc1ccccc1Br)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408594899 PSZZUGBJBZGABX-HXUWFJFHSA-N 459.365 3.977 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)cc1 409081122 GHCYOOCRKUZBEJ-LBKCIFGTSA-N 481.577 3.883 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 409390618 KPUFLTVIFAVOEQ-SNVBAGLBSA-N 466.865 3.682 0 40 JHAB COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1ccnn1C(C)C 524731350 UGAGSSOXTGLNFC-QLXKLKPCSA-N 495.532 3.801 0 40 JHAB biogenic CC(C)N(CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1)C(C)C 585280881 BHFXHHNFSFXOHN-SVBPBHIXSA-N 474.617 3.700 0 40 JHAB CN1CCC(CC(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)CC1 643561979 LAEWPCSDIGMABA-UHFFFAOYSA-N 469.670 3.981 0 40 JHAB COCCn1c(=O)nc(O)c2cc3c(nc21)C[C@@H]1CC[C@@H]2[C@H](CC[C@@]4(C)[C@@H]2CC[C@]4(C)O)[C@@]1(C)C3 1547206051 QCUIPOHXOZRJKP-YJFZNDGMSA-N 481.637 3.852 0 40 JHAB O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 1548349287 DBLWOLYCCXYFML-RBBKRZOGSA-N 459.590 3.791 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)cc1 651647 YJGDYPGKUJBSRJ-STZFKDTASA-N 486.480 3.844 0 40 JHAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)cc1 933282 KYDHREAGGRHNHW-UHFFFAOYSA-N 492.569 3.797 0 40 JHAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5cccc(Cl)c5)C4)nc32)cc1 1334252 STAXQMCUDAJGJF-GOSISDBHSA-N 462.941 3.545 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccc(F)cc1 2185284 IXFFGYGQRHVJCJ-JCAJYURWSA-N 486.952 3.599 0 40 JHAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c1C 2662104 GLUJCJATLUBBBI-OAQYLSRUSA-N 452.338 3.708 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 2864749 ISGXIWMNSPALID-VWLOTQADSA-N 461.587 3.725 0 40 JHAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1 6501185 VJONNACVCYCIBV-HNNXBMFYSA-N 499.559 3.821 0 40 JHAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccc(C)cc4C)c(C)n3n2)cc1 8673543 OORCPVGXDSUMSW-UHFFFAOYSA-N 463.563 3.689 0 40 JHAB C[C@@H](NCc1ccccc1CN1CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8750005 SFTNJSGBTURWRS-OAQYLSRUSA-N 484.666 3.574 0 40 JHAB CCN(C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)[C@@H]1CCS(=O)(=O)C1 8825417 QOPUYRLEBSHSHC-CTDFXDFQSA-N 455.605 3.709 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 8897523 YJNRCZKGTZXDDM-UHFFFAOYSA-N 495.830 3.898 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C 8902113 PGWXJOUWPKPRBY-CQSZACIVSA-N 471.970 3.904 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)c3ccncc23)cc1 9221159 CDLAMDMMOGRPSI-IBGZPJMESA-N 494.617 3.887 0 40 JHAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1 9226233 TZISTMJPWQPXPA-HXUWFJFHSA-N 475.520 3.821 0 40 JHAB COc1cccc(-c2nc(CC(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)cs2)c1 9285775 ZXZUOJDFFRNZHE-UHFFFAOYSA-N 462.535 3.924 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)CCC2 9442932 MUASRDFDVLRYSW-UHFFFAOYSA-N 456.564 3.536 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1nc2ccccc2[nH]1 9464431 MFAFEWQFCJKFCB-MRXNPFEDSA-N 452.515 3.870 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)c2C)cc1 9582004 VJDYZMZUHQCWMB-MUUNZHRXSA-N 487.556 3.769 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(C)ccc1OC)n2CC 9585153 AQBPGRBPMZJIEY-UHFFFAOYSA-N 472.611 3.975 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9635117 NZBYSBMMEMZDLA-UHFFFAOYSA-N 477.586 3.917 0 40 JHAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1OC 9669965 OVZPSRUORWNZHO-UHFFFAOYSA-N 467.522 3.723 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21 9822860 GRKDSFXZDQUCOQ-UHFFFAOYSA-N 488.935 3.688 0 40 JHAB Cc1ccc(-c2csc3nc(CSc4nnc(CCC(N)=O)n4CC(C)C)[nH]c(=O)c23)s1 9865535 OSYVOCPMKWTURD-UHFFFAOYSA-N 488.664 3.979 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 9958209 WVIHUWZMJRWART-SFHVURJKSA-N 492.903 3.844 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)N(C)C)cc1 10219121 OTGBQRJLRHQXCI-DEOSSOPVSA-N 457.530 3.524 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1 10314326 YNEWWVYUQLZBLE-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)c2)cc1 10444462 LHZTZVXIVPMYHI-YZZKKUAISA-N 488.606 3.761 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O 10786157 JUKNCJHZDVJSOF-UHFFFAOYSA-N 457.552 3.571 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)ccc1OC 10914845 GZAZJAKQELBRIO-UHFFFAOYSA-N 483.594 3.521 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(I)cc2)c(OC)cc1Cl 11613736 ZRPJGEZNZKKCAV-UHFFFAOYSA-N 453.685 3.763 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C 11867581 DRPDQJXWWGSWPA-HXUWFJFHSA-N 469.559 3.854 0 40 JHAB biogenic CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1 12135421 CPDGWFSTLSELCT-NRFANRHFSA-N 493.633 3.644 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 12478029 DNFDSBVRQORCJW-JOCHJYFZSA-N 476.537 3.832 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)o2)c1 12600912 PRWWSNOJJNADEL-UHFFFAOYSA-N 481.559 3.688 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c2)C[C@@H](C)O1 12623379 JFDXJGHPZLYRDG-PHIMTYICSA-N 485.509 3.764 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1 12763755 AOQWIZBYUSVJDU-UHFFFAOYSA-N 458.555 3.620 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(Br)c(C)c1 12779029 WAPMSINJFOJSMW-INIZCTEOSA-N 475.405 3.935 0 40 JHAB CCc1cccc(CC)c1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 12784832 WYTRHVXPPUOKJK-UHFFFAOYSA-N 481.412 3.847 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2[C@H]2CCCC[C@@H]2C)c1 12802386 AGBJHKSTJZCVOA-YJBOKZPZSA-N 494.621 3.747 0 40 JHAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 12868073 XXCIGUNSCXFKEF-QFIPXVFZSA-N 472.607 3.762 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O 12882910 YHILQRNEEWBEPE-XMMPIXPASA-N 466.541 3.659 0 40 JHAB O=C(c1csc2c1CCCC2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12925099 CUJITRGXLNUMSK-UHFFFAOYSA-N 469.426 3.536 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 13063042 SFHRKJFCJLDBDR-UHFFFAOYSA-N 488.496 3.686 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 13070554 MWZMUWRDUBGORL-DEOSSOPVSA-N 452.514 3.785 0 40 JHAB CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13084954 SYNKEEXHUZUZJG-JOCHJYFZSA-N 456.974 3.508 0 40 JHAB CC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 13504726 BDYNWBZPEBQELH-OAQYLSRUSA-N 451.575 3.990 0 40 JHAB O=c1n(Cc2nnc(-c3ccccc3)o2)c2ccccc2n1Cc1nnc(-c2ccccc2)o1 15108909 NHIZOGDXJZPVLX-UHFFFAOYSA-N 450.458 4.000 0 40 JHAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2 17156010 OFUSYMITKHMEFL-UHFFFAOYSA-N 454.479 3.948 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1ccc(C(=O)N2CCCCC2)cc1 17813614 RALUVSGXSBDDDY-UHFFFAOYSA-N 478.618 3.739 0 40 JHAB CCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1 18600679 PQWQMLQUBYTXRR-YJBOKZPZSA-N 463.577 3.549 0 40 JHAB CC(C)c1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)C(C)C)cc1 19055593 RMWOXRDPDXPVFU-OZXSUGGESA-N 465.550 3.819 0 40 JHAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)Cc2ccc(Cl)cc2)c2cccnc2)ccc1F 19797381 HYCVJOFNYDHLIA-OAQYLSRUSA-N 482.986 3.817 0 40 JHAB O=C1C[C@@H](C(=O)Nc2cccc(Cl)c2Cl)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 19821494 NJHHZKHYDDNWCR-CQSZACIVSA-N 484.343 3.704 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c(Cl)c1 19933105 ZNTPABZNOOQBDN-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20021189 BRXURWXVVHRLMZ-OAHLLOKOSA-N 469.401 3.736 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1F 20021935 PLTRWWXVYLQPGX-UHFFFAOYSA-N 464.465 3.908 0 40 JHAB COC(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)OC 20436604 NDYMLTJEWABKIG-UHFFFAOYSA-N 476.624 3.638 0 40 JHAB COc1ccc(OCCN2CCN([C@H](C)C(=O)N(c3nccs3)C3CCCCC3)CC2)cc1 22810734 MZOUMMGGMRFUHL-HXUWFJFHSA-N 472.655 3.903 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C[C@H](O)COC(c3ccccc3)c3ccccc3)CC2)cc1 22933409 ZMBGPTIHAIPPON-MHZLTWQESA-N 473.617 3.718 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)n1 23142876 KMLBYFQYARRLTI-INIZCTEOSA-N 469.542 3.700 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 24607845 HOTUYXCSORXQAJ-UHFFFAOYSA-N 454.479 3.817 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)N(C)C)cc2)cc1 24755642 KHSAEUDGQUPNFN-NRFANRHFSA-N 457.552 3.512 0 40 JHAB COC(=O)[C@H]1CCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 24835885 BIMDUMNJSDJZER-ZISLFAKRSA-N 461.518 3.734 0 40 JHAB CS(=O)(=O)Nc1cc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)ccc1F 26292525 NSHMYCJPKYHXSS-UHFFFAOYSA-N 469.538 3.841 0 40 JHAB CCOC(=O)N1CCC(NC(=O)[C@H](C)N2C(=O)c3ccccc3[C@@H]2c2cn(C)c3ccccc23)CC1 27528493 RSSDWKFQFGKAIJ-AVRWGWEMSA-N 488.588 3.849 0 40 JHAB CS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccco2)c(C(=O)Nc2ccc(F)cc2)n1 27583295 KMBRZNGOJRIMET-UHFFFAOYSA-N 470.482 3.664 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)CC1 29795089 LNGLUVGGYDJMAW-HXUWFJFHSA-N 454.498 3.746 0 40 JHAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccco3)n2)cc1 32616062 UNSKAUKEZSJZKX-GOSISDBHSA-N 464.547 3.598 0 40 JHAB COc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1 32639720 CMUILLSWXXBAMV-SJLPKXTDSA-N 485.400 3.872 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c4cccnc34)cc2)C[C@H](C)O1 32666032 QFRMVVLLZQXWQL-HOTGVXAUSA-N 489.981 3.704 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1nnc(C2CCCCC2)s1 32905103 GZZVMAVILQBZCX-LLVKDONJSA-N 462.519 3.910 0 40 JHAB CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)CC1 32986032 DCYJCNSRLPAHOP-UHFFFAOYSA-N 481.622 3.874 0 40 JHAB Cc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccccc4Br)nc23)c1C 33308988 UBLVANZYZQYQSC-UHFFFAOYSA-N 468.311 3.701 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)OC)cc3)cc2)cc1 33376049 ATDZTOHAXYWBON-UHFFFAOYSA-N 484.530 3.690 0 40 JHAB COc1cc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc(OC)c1 35531735 OFDHPIQEFZQJMN-UHFFFAOYSA-N 487.607 3.900 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2C2=NN(C(=O)CCC(=O)O)[C@H](c3ccco3)C2)cc1 35684059 XMRDPPWDBIJMNG-NRFANRHFSA-N 481.530 3.931 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)COc4ccccc4C)c3)cc(=O)n2o1 41089588 YSIGEJKQROEPQP-UHFFFAOYSA-N 461.474 3.587 0 40 JHAB Cc1ccc(OCc2cc(=O)n3c(ncn3C(C)C)n2)c(NC(=O)COc2cccc(C)c2C)c1 41089806 QFQFNTQNSRBYHL-UHFFFAOYSA-N 475.549 3.994 0 40 JHAB Cc1ccc(-c2cc3c4nn(CC(=O)Nc5ccccc5Br)c(=O)n4ccn3n2)cc1C 49421729 KOTDBBNCRWAQKP-UHFFFAOYSA-N 491.349 3.829 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCNC(=O)CCC(=O)c1cccs1 49574089 VJOGYNMSIBSHSL-UHFFFAOYSA-N 457.504 3.884 0 40 JHAB COc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 57110953 PUZMHCGACRSNRI-MHPNLKRKSA-N 497.526 3.849 0 40 JHAB O=C(CN[C@@H](c1ccccc1)c1cccs1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 62291304 PHEKSCLWDQJUOE-JFJNVINNSA-N 481.643 3.572 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccccc1Br 67218745 HSKVQMFZHPTMBW-UHFFFAOYSA-N 492.301 3.893 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCCN(C(=O)Nc4ccc(Cl)cc4)CC3)CC2=O)c(F)c1 70005819 HMVDLHSUQYPAHU-KRWDZBQOSA-N 472.948 3.907 0 40 JHAB COc1ccc([C@H](Cc2ccc(F)cc2)NC(=O)C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cc1 83938029 LBQIMGBCGWAZJQ-SFHVURJKSA-N 477.414 3.580 0 40 JHAB CCc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 97997414 PXAPTTJTHRCQLN-OCPJZBGJSA-N 450.516 3.844 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(C)ccc21 100873253 VPWCADULMNYUPZ-VHXPQNKSSA-N 475.636 3.819 0 40 JHAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)c1C 104969857 NJNKCOCHZATGPY-ZZIIXHQDSA-N 477.546 3.830 0 40 JHAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1 106763300 GKFBJZKGWWBSDF-STZFKDTASA-N 479.558 3.671 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 216255780 QJLNYAKNHWXLHS-NZQKXSOJSA-N 458.624 3.937 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223060515 GWDIMPUZHZAYGW-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 223588675 ICFCFNMZRFYSAW-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225105582 WODLWCFFMXKZNS-RTBURBONSA-N 494.057 3.746 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226056738 OAZLFOGEGCXJGS-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226085525 CRKMGGVCXUMXSH-UHFFFAOYSA-N 486.594 3.832 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242548811 LUIVTCSJUVULPM-KNKQGSTJSA-N 495.439 3.919 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)c3cccc(Nc4cc(C)nc(C)n4)c3)CCN2C(C)=O)cc1 257343164 ZRSXXOXHLQJBMB-DEOSSOPVSA-N 459.550 3.891 0 40 JHAB CCOCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 408589474 FUBBVOGMPAWXBG-UHFFFAOYSA-N 488.528 3.761 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1 408659260 KJRQLIDQKUOMHZ-YFXJRYMSSA-N 488.540 3.808 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1 409022431 NRMFXWKLFHGBOX-RNHBDSLOSA-N 480.561 3.726 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O 409349202 RWYCTXQTGFHKPB-JYRVWZFOSA-N 484.271 3.568 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 409355611 DLIVBBMRYXMLJU-UHFFFAOYSA-N 461.547 3.638 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409393904 ZAUUELOIPYCXEP-AWEZNQCLSA-N 470.378 3.991 0 40 JHAB Cc1cc(C)nc(Nc2cc([C@H]3CCCN(C(=O)/C=C/c4c(C)nn(C)c4C)C3)nc(C)n2)n1 585292615 PQOUBJFNBNNUPC-XTXLJPNXSA-N 460.586 3.705 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)Cc1cccc(F)c1)CC2 1549168283 UPSYQKQWIFZLCI-RUZDIDTESA-N 477.580 3.610 0 40 JHAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)cc1 1219759 QDVYARUYXZOGSH-RWTNITNYSA-N 487.581 3.677 0 40 JHAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)o1 1339157 MOSPTQRXWGSFJL-DEOSSOPVSA-N 473.489 3.605 0 40 JHAB CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n2c3c(cccc3c1=O)CCC2 2308310 KGWFVGQWZDHNGE-UHFFFAOYSA-N 472.545 3.870 0 40 JHAB CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)COC1(C)C 2508661 BUYLKVIICSUHDX-XZOQPEGZSA-N 480.561 3.988 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)/C=C/c2ccccc2)cc1 3288847 GNKGRDBVFPTGTI-HTXNQAPBSA-N 464.587 3.857 0 40 JHAB Cc1cc(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1C 3433873 QVPHCBAAXMOSQY-UHFFFAOYSA-N 472.538 3.626 0 40 JHAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c(OC)c1 4092974 DMKJKFARGVHUDB-UHFFFAOYSA-N 482.581 3.690 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 8709460 SYJGEVOIJVMRNM-QHCPKHFHSA-N 472.607 3.782 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)n2C)c1 8718379 WNJMHUFUTPVXAT-LBPRGKRZSA-N 471.608 3.507 0 40 JHAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 8752672 XCTUOIPZWASFIP-WMZOPIPTSA-N 480.656 3.950 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)Nc2cc(C)on2)c1 8825222 JMLMOJHYXJGVAP-UHFFFAOYSA-N 450.426 3.779 0 40 JHAB CCCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1cccc(C)c1 8965927 QWNIOJFFQLLOHT-UHFFFAOYSA-N 472.636 3.977 0 40 JHAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)c(C)c2)cc1Cl 9159767 FMNDZVWZXOQREB-UHFFFAOYSA-N 493.951 3.712 0 40 JHAB CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 9245695 HKUBNEXGOPEQEC-UHFFFAOYSA-N 455.514 3.959 0 40 JHAB COc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)c(OC)c1 9366440 MEPLYODMVCELIB-UHFFFAOYSA-N 470.576 3.879 0 40 JHAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(=O)NC(C)(C)C)c2)cc1 9378656 ZWKCJBLVPIRRGQ-UHFFFAOYSA-N 459.612 3.783 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)no1 9382818 LLDHDTJSUQKTFU-UHFFFAOYSA-N 478.559 3.719 0 40 JHAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 9427563 HNEWURDXJNGASU-KIHHCIJBSA-N 499.910 3.830 0 40 JHAB COc1ccccc1N([C@@H](C)C(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cccs1 9446101 ZOLUOKMJHQNFQW-KRWDZBQOSA-N 456.589 3.925 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 9466192 FGLVVDXIJCVBHV-LQYUOIDQSA-N 497.360 3.665 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1 9468279 AQKXUYJBONRWEH-XXBNENTESA-N 497.617 3.529 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 9579029 IRQCRSQWFKXXMI-UHFFFAOYSA-N 479.920 3.791 0 40 JHAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2Cl)c1 9631101 LUUMQNHUETWQIE-UHFFFAOYSA-N 461.348 3.866 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c2)cc1 9689913 KOLFZBNOYSRBJM-UHFFFAOYSA-N 479.602 3.905 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O 9701024 XIHROSVYRIGNLB-HDOKVFJDSA-N 453.535 3.650 0 40 JHAB O=C(c1ccccc1)c1ccc(N2CCN([C@@H]3CC(=O)N(c4cccc(F)c4)C3=O)CC2)cc1 9892243 SFPOLSFJIOLPRA-XMMPIXPASA-N 457.505 3.511 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)c1 9934313 RSNRNGBFBKSBAE-QFIPXVFZSA-N 491.500 3.831 0 40 JHAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C)cc4Br)ccn3n2)cc1 10433558 PSSMASRVPKWYGQ-UHFFFAOYSA-N 467.323 3.881 0 40 JHAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cccnc1 12533222 PLJSIWXJEIJUJM-AUUYWEPGSA-N 463.567 3.992 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H](C)Oc2ccc(C)cc2)c1 12548571 DLUTZUAELYIVHD-INIZCTEOSA-N 456.520 3.916 0 40 JHAB CN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1ccccc1N1CCOCC1 12558387 SEMUDJCLUZPAMO-OAQYLSRUSA-N 464.635 3.971 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCN(c2ccccc2F)CC1 12632840 OBSYBCDWHLZKLQ-UHFFFAOYSA-N 480.613 3.838 0 40 JHAB O=C(CSc1nnc(NCc2ccco2)s1)NC(=O)Nc1ccc(Br)cc1 12754962 JGXRCXMUTJHPBW-UHFFFAOYSA-N 468.358 3.946 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1F 12943652 NILFKZUGKMWLCM-SFHVURJKSA-N 489.503 3.784 0 40 JHAB COc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O 12943996 FAODSYOAZGXOKO-QFIPXVFZSA-N 471.513 3.623 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)cc1C 12974464 AVNDOKVPLBUMCM-UHFFFAOYSA-N 483.590 3.634 0 40 JHAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc(-c2ccc(OC)c(OC)c2)no1 12980861 FLTDHANZMZXRLY-BTYIYWSLSA-N 453.495 3.642 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(OC)cc1Cl 12994940 APQMTTIOTVFKTE-UHFFFAOYSA-N 478.998 3.885 0 40 JHAB CN(C)[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1 12997850 PAJGPGSMLDUBML-QFIPXVFZSA-N 462.575 3.549 0 40 JHAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1 13055687 IBHOKPADIRHXJO-INIZCTEOSA-N 484.530 3.689 0 40 JHAB O=C(Nc1ccccc1)c1cc(Cl)ccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1 13164737 YSMGSDFEAZVFOO-UHFFFAOYSA-N 467.909 3.549 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)c1 13506940 IRGOJFOREWRHJW-SANMLTNESA-N 489.572 3.847 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1 13579055 ZWZQUIXNKPIKLD-SFTDATJTSA-N 464.518 3.958 0 40 JHAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1OCC 13668318 GKEZOSDNMPBMBF-KRWDZBQOSA-N 476.595 3.768 0 40 JHAB COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 13683339 OKUPONUODHTQNX-UHFFFAOYSA-N 452.532 3.635 0 40 JHAB O=C(CSc1ccccc1C(=O)NCc1ccc(N2CCCC2=O)cc1)NCc1ccco1 14086799 APSYSHYDNKHBDA-UHFFFAOYSA-N 463.559 3.745 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1ccccc1 14129703 AJXNCACYRICWMK-ZENTWMBTSA-N 462.550 3.617 0 40 JHAB C[C@H](NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12)c1ccc(S(N)(=O)=O)cc1 14138784 RBPWURMEWDVKOO-AWEZNQCLSA-N 484.628 3.975 0 40 JHAB CN(CC(=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1 14171436 CWWZTKPNQXHYLZ-WEVVVXLNSA-N 484.599 3.886 0 40 JHAB C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14231983 VFIUILLYNNOPEG-KNEUKCCGSA-N 474.623 3.948 0 40 JHAB CCn1c(CCC(=O)NCC23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 14688110 ISSGVIZEFOTQTI-UHFFFAOYSA-N 472.655 3.572 0 40 JHAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)oc2c1 15831218 XKRBLJNMMXIZRB-GOSISDBHSA-N 459.951 3.893 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc2)C1 15943610 LUIBHOWWWRTWEU-ZOCZFRKYSA-N 473.620 3.795 0 40 JHAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16575685 IWVUKQKSVLMHMS-UHFFFAOYSA-N 484.315 3.903 0 40 JHAB COc1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc1OC 18200968 GNJGPFGKDDYGSR-NRFANRHFSA-N 490.537 3.671 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)s1 18233561 PCSMKVNEMJPTAE-UHFFFAOYSA-N 491.635 3.952 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12 19236423 TVFFZCCEGOGAHO-RUZDIDTESA-N 487.583 3.989 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(I)cc2)C1 19857834 YUYUUCSAIDUREX-MRXNPFEDSA-N 498.386 3.780 0 40 JHAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)n3c2nc2ccccc23)cc1 19962225 FZNWFJGFHRGKCZ-JOCHJYFZSA-N 484.512 3.933 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1Cl 20006016 AMSNUGDGBPKIJR-QFIPXVFZSA-N 472.994 3.597 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccc(Cl)c(Cl)c1 20308431 HBZWAEIXRVVMRJ-OAQYLSRUSA-N 489.355 3.986 0 40 JHAB COc1ccc([C@@H]2C[C@H](C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ON2C)cc1 20365417 CPCZLSRZNXYNDF-RBUKOAKNSA-N 484.906 3.788 0 40 JHAB CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 20917745 JUCMHHKAAWRXTK-QREGZJMFSA-N 473.938 3.591 0 40 JHAB CC(C)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22249310 MVWRDDBBSLYTGE-UHFFFAOYSA-N 452.960 3.502 0 40 JHAB Cc1cc(CN2CCN(Cc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)CC2)no1 22804817 FGYWZXOANMRVNC-UHFFFAOYSA-N 455.971 3.919 0 40 JHAB O=C(N[C@@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 24646930 DCORJFQZUZZXNO-GOSISDBHSA-N 468.497 3.746 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NCCCN(C)c3ccccc3)n2C[C@@H]2CCCO2)cc1 24758138 PCRSUYGYAQTJOM-QHCPKHFHSA-N 495.649 3.868 0 40 JHAB COc1cc(N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)CC2=O)cc(OC)c1OC 32412535 VDXOYQWLLGJVSV-OXQOHEQNSA-N 452.551 3.822 0 40 JHAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 32765311 IFYSEBCWBOKDOP-SFHVURJKSA-N 482.997 3.735 0 40 JHAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C 32815179 PUXRRCKFIRKMSL-UHFFFAOYSA-N 476.606 3.904 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1c2ccccc2SC[C@H]1c1ccccc1 32828909 AGYPMBAKDGLUNK-HKUYNNGSSA-N 453.593 3.824 0 40 JHAB C[C@H](OC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)C(=O)NC1CC1 32899324 RONMEAGRZUBYDU-NSHDSACASA-N 450.442 3.839 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@H](C)c1ccccc1 39733977 FNYNBWRCQLEQND-LJQANCHMSA-N 459.612 3.938 0 40 JHAB Cc1cc(C(=O)NC[C@H](c2cccc(Cl)c2)N2CCCC2)cc(S(=O)(=O)N(C)C)c1C 40089255 BLVIHZXZCCITRC-OAQYLSRUSA-N 464.031 3.774 0 40 JHAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(Cc1ccccc1)c1nnc(SC(F)F)s1 49581081 MZYIHNFPEXWRJO-CQSZACIVSA-N 476.596 3.590 0 40 JHAB Cc1cccc(C)c1-n1nnnc1[C@H](c1cccnc1)N1[C@H]2CC[C@@H]1CC(O)(c1ccco1)C2 57721757 ZHEJYVKOVUCCHT-ZIYCHHKCSA-N 456.550 3.871 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 59444164 AMNNUAYRKZCXOZ-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2Br)c1C 67322384 NUZGFWVQKUUDKR-UHFFFAOYSA-N 458.316 3.639 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1 78623841 SALFVLYMZXTGQX-CJAUYULYSA-N 498.605 3.543 0 40 JHAB COc1ccc(CNC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1OC 95613836 WENOPEQHWPXQJZ-UHFFFAOYSA-N 494.551 3.908 0 40 JHAB biogenic COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(-n4nc(C)cc4C)cc3)C2=O)cc1 96551228 SIVCEOPHDDJNAQ-PXLXIMEGSA-N 476.558 3.964 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3cccc(F)c3)C2=O)o1 108047807 YIZJSBADSVDXTI-XDHOZWIPSA-N 480.448 3.886 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1F 216295399 XZWOXJSYBOQWHF-UHFFFAOYSA-N 457.527 3.656 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1F 222883667 AROZMLNAVMUXFT-QHCPKHFHSA-N 450.510 3.599 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 223529323 LEKWAWFNRPLNSW-HXUWFJFHSA-N 497.592 3.574 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O 224529447 ZYULJPPQMKJOJR-QHCPKHFHSA-N 487.666 3.595 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2CCCCC2)cc1)c1ccc2c(c1)OCCO2 224819026 IKGQHTCAAYYKKP-UHFFFAOYSA-N 458.580 3.734 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225173192 OFRBXZMJKZAKSZ-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225247284 VVDQKJNOTSFMHU-PGRDOPGGSA-N 482.558 3.590 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 225386427 BPMLEJDIBBDTBQ-JOCHJYFZSA-N 454.567 3.733 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)CC2)cc1 225499156 HJWJMZHTLXSBPQ-NRFANRHFSA-N 458.580 3.515 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225537348 IVQXOGWTHUODBM-AUSIDOKSSA-N 491.629 3.622 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(F)cc1F 225814864 NSRBYZCNSAYVIU-UHFFFAOYSA-N 458.899 3.541 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(-n3ccnc3)cc2)cc1OC 225845078 CGFKJWLAQJUMJH-JCMHNJIXSA-N 472.501 3.570 0 40 JHAB O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccco1)Nc1cc(Cl)cc(Cl)c1 226849776 SNURYBCUOFNALB-IXDOHACOSA-N 450.322 3.867 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1[C@H]2CC[C@H]1CC(Cc1cccc3[nH]ncc13)C2 257229995 GAGXOWYPERLRMM-ZEQRLZLVSA-N 474.605 3.900 0 40 JHAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1 257231928 GITOOSXTOPACCW-HSZRJFAPSA-N 459.590 3.780 0 40 JHAB COc1ccc(C2(C(=O)N3C[C@@H](c4ccc(F)cc4)[C@@]4(CCCC(=O)N4)C3)CCOCC2)cc1 257325813 WUNRVLAJLLRHHB-WNCULLNHSA-N 466.553 3.547 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1 260830798 HXODMYJQEOCCPO-LJQANCHMSA-N 496.585 3.848 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1C 408594386 QFFRQTKZUAPXFH-INIZCTEOSA-N 470.422 3.626 0 40 JHAB Cc1nnc(S/C(=C\c2cc(Br)cc(I)c2O)C(=O)O)o1 408631177 FSLCNBBADQPOMG-OQFOIZHKSA-N 483.081 3.669 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccc(NC(C)=O)cc3)n[nH]2)c1 408637442 KPSAEZKBKFDAKR-UHFFFAOYSA-N 459.915 3.601 0 40 JHAB COc1ccc(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 408654888 QXTBMIGCOMMGEY-SQDWVDAYSA-N 478.932 3.784 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)cc1 408656206 HLRLZZZQQKDTET-MMEPBXMFSA-N 484.552 3.827 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(C)=O)c2)cc1 408662457 ITYWFLZHPTUIEB-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NC(c1ccccc1)c1ccccc1 408701989 ITDLOGKTCNNBJG-UHFFFAOYSA-N 450.560 3.999 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409071051 ODGRUFJUNZCVFJ-GXTRAYHQSA-O 478.956 3.763 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Cl 409075676 TVOURPZNTVPLEO-MRACZJACSA-N 462.307 3.533 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C 409328239 QKPARBBDPAYKQN-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C 409363718 VSTAUPYUTGSPAF-UHFFFAOYSA-N 460.556 3.905 0 40 JHAB O=C1NCCOCCOc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2Cc2cccc1c2 643573109 QAOISAIKUCOICQ-UHFFFAOYSA-N 464.949 4.000 0 40 JHAB CC(C)c1ccc(NC(=O)CN2CCO[C@@]3(CC=CCc4ccccc4OCCNC3=O)C2)cc1 2037884909 HRTMCVOSBMRYKW-NDEPHWFRSA-N 477.605 3.517 0 40 JHAB C[C@@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1)c1ccccc1 891291 MEZYDDRWOUMBJZ-DYESRHJHSA-N 479.602 3.916 0 40 JHAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 928139 SRJUKKHFZVPFCY-NRFANRHFSA-N 467.591 3.601 0 40 JHAB NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 1288018 VJDWZKWGVHDAPL-UHFFFAOYSA-N 471.586 3.552 0 40 JHAB COc1ccc(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c(OC)c1 1380622 HIKSVYKMIHLBBI-UHFFFAOYSA-N 463.460 3.743 0 40 JHAB CCOC(=O)C1=NN(c2ccc(OCC)cc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(C)cc3)N12 2181283 YTFINOJAEIOGSS-JOCHJYFZSA-N 476.533 3.950 0 40 JHAB COC(=O)c1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1 2416705 WRXSCNZNDABVKN-GTWFGUSFSA-N 494.572 3.811 0 40 JHAB COC(=O)c1c(NC(=S)NC(=O)c2c(Br)cnn2C)sc2c1CCCCCC2 2450154 BXPULXIKENDPCE-UHFFFAOYSA-N 485.429 3.817 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccc(OC)c(F)c3)C2=O)cc1 2619955 XLNNQROPVNWICQ-UHFFFAOYSA-N 450.466 3.847 0 40 JHAB COCCCN(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1ccccc1C(F)(F)F 2657492 KRYNPZSGVHYLFD-MRXNPFEDSA-N 470.513 3.710 0 40 JHAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)NC(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3418249 ACUVMUGVVBDLTK-YPMHNXCESA-N 456.593 3.556 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(OC)cc2OC)c1 3459335 GZKSOZSJYZMMQP-UHFFFAOYSA-N 483.542 3.959 0 40 JHAB CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 5706983 OCRUSZPWPXFIFZ-FGZHOGPDSA-N 451.523 3.621 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCC2)cc1 6195172 BIIHYOANORXUQW-UHFFFAOYSA-N 484.574 3.847 0 40 JHAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)O 8964720 RMDHGXDQIQAJFN-KPCQLVSVSA-N 491.650 3.710 0 40 JHAB biogenic COc1ccc(OCC(=O)NC[C@@]2(C)C[C@@H](NC(=O)COc3ccc(OC)cc3)CC(C)(C)C2)cc1 9096761 LPXCFQYPADGOET-MMTVBGGISA-N 498.620 3.979 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(NC(=O)c3cnccn3)c2)cc1 9119710 PRFYQLUJSZXBAX-UHFFFAOYSA-N 467.551 3.529 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccc(F)cc2)cc1 9158137 ICZYIQCAMFQCRZ-NAVOZUGXSA-N 453.473 3.896 0 40 JHAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 9261948 GOMMNPSDWUYCGA-UHFFFAOYSA-N 461.547 3.889 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C[C@H]3OC(=O)c4ccccc43)c2)cc1 9284959 GELTVUXPWMATCF-OAQYLSRUSA-N 452.488 3.736 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1 9307882 WGEBEIMGOMIHFJ-UHFFFAOYSA-N 462.535 3.822 0 40 JHAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n(C)c12 9393234 IALISACIBJRBMC-PGIRIEJUSA-N 473.620 3.943 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 9443357 GFDJISLVIGRHNP-UHFFFAOYSA-N 474.623 3.868 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H]3CCSc4ccccc43)c12 9593179 INMBVXVRRJEYNI-VQIMIIECSA-N 482.631 3.944 0 40 JHAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)c2=O)cc1 9599008 KOHPFUQMXFOLIO-IYBDPMFKSA-N 469.607 3.734 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccc2)CC1 9613060 QNPVGWPYNMFGCJ-NTCAYCPXSA-N 453.608 3.613 0 40 JHAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)s1)n2CC(=O)OC 9726528 FCFPTCUKSBIUOV-ZZEZOPTASA-N 483.365 3.618 0 40 JHAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)o1 9778323 PHSDVOPGGLENSW-NVXWUHKLSA-N 491.566 3.661 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccccc1C(=O)c1ccccc1 9788133 MJJWYUJAMSIMSK-UHFFFAOYSA-N 473.453 3.709 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc(N2CCCCC2)cc1 9798540 NJUHAUAPFHLBBW-UHFFFAOYSA-N 496.612 3.964 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cc(OC)cc(OC)c3)N(Cc3ccco3)C2=O)cc1 9934308 GQEYSQOFLCMYCX-QFIPXVFZSA-N 479.489 3.672 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCCO4)ccc2Cl)C[C@@H](C)O1 10021213 NYHAEPYNGVVTMO-HUUCEWRRSA-N 480.970 3.552 0 40 JHAB CCOc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)sc2c1 10218400 SCGAWDZJWHZECI-UHFFFAOYSA-N 473.620 3.598 0 40 JHAB COc1cn(CC(=O)Nc2ccc(Br)cc2)c(CSc2nnc(C)s2)cc1=O 10254727 FWJPBXJEKDTFDN-UHFFFAOYSA-N 481.397 3.710 0 40 JHAB CCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1OC 11964318 XQUOFGGHHBBSHN-JLHYYAGUSA-N 471.550 3.807 0 40 JHAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 12563735 KHWJPDJIYPXVPX-HXUWFJFHSA-N 463.456 3.804 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)N(C)C[C@@H]3COc4ccccc4O3)cc2)cc1 12631101 QLULJWWNRKIOEL-KYIYGJGQSA-N 494.569 3.808 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)CC2)cc1 12648209 JYYBPUWSOCBKNC-QFIPXVFZSA-N 487.025 3.688 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)N[C@H](C)C(C)C)cc1OC 12694621 NQGMFVNGWWNERZ-OAHLLOKOSA-N 492.956 3.692 0 40 JHAB O=C(CCn1ncc(=O)c2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 12905104 SMCGNGWQQIWHEP-UHFFFAOYSA-N 488.538 3.999 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N[C@H](C)CCc1ccccc1 12921254 KSPZPZMSYWSQHY-RTWAWAEBSA-N 479.650 3.781 0 40 JHAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1 13027496 QGSMNCCYYXBTTE-UHFFFAOYSA-N 452.555 3.681 0 40 JHAB CCn1c(=C(C(C)=O)C(C)=O)s/c(=C/C=C2\Sc3ccc(-c4ccccc4)cc3N2C)c1=O 13370488 CSFOECGXJUWBHI-HCRUVJSOSA-N 476.623 3.789 0 40 JHAB O=C(CSc1ncnc2sc3c(c12)CCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13416272 UUBGLRFQXIPJLW-INIZCTEOSA-N 452.561 3.566 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 13504925 JERQITONRVAYQK-VWLOTQADSA-N 458.541 3.781 0 40 JHAB CCc1ccc([C@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 13509143 OCEMXOVNEBCXDM-AREMUKBSSA-N 471.561 3.531 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NC3CCCC3)nnc12 13562341 IMZSLSAMTWZTPS-IAGOWNOFSA-N 468.627 3.624 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccccc1)S(C)(=O)=O 13711745 RSYMHAUNYUPIMY-HXUWFJFHSA-N 469.529 3.599 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715653 UNWXQSVBNVMAMO-HXUWFJFHSA-N 467.994 3.681 0 40 JHAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3nnc(CSc4ccccc4)s3)CC2=O)c1 13941724 DDEKKUMBOQZLQY-AWEZNQCLSA-N 470.576 3.839 0 40 JHAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1C 14123944 QBCFYFYAOKUPQJ-UHFFFAOYSA-N 465.623 3.955 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Br)cc1Br)N1CCN(C(=O)c2ccco2)CC1 14183817 SCSNTYZHEGIVBA-LBPRGKRZSA-N 485.176 3.590 0 40 JHAB CCN(CC)[C@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 14196455 KGCYSEWZJXAUQO-LJQANCHMSA-N 489.546 3.559 0 40 JHAB O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)C1 14200715 MBYCVSKUVBLZPN-LJQANCHMSA-N 463.607 3.885 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C 15019288 FOHJFTOMGLQDAF-AWEZNQCLSA-N 471.970 3.994 0 40 JHAB CCOC(=O)C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2s1)c1ccc(OCC)c(OC)c1 15441512 CNEVGWRUPVOVOH-KRWDZBQOSA-N 495.557 3.741 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)[C@@H]2c2cccs2)cc1 16097186 MMZYYNIIORPQNY-WMZHIEFXSA-N 463.559 3.728 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(Br)cc1 16682465 XOGOKOTXQRZNAS-FYXHJSOBSA-N 489.416 3.622 0 40 JHAB O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCCc1c[nH]c2ccccc12 16848420 FIWFRTZPKOQLRX-UHFFFAOYSA-N 472.567 3.856 0 40 JHAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC 16959910 GJRACCPMDYGRBZ-UHFFFAOYSA-N 451.910 3.520 0 40 JHAB O=C(C[C@@H]1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 19819489 RGDGJZFFTHMINU-HXUWFJFHSA-N 450.449 3.518 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1ccc(C(=O)OCC)cc1 20798538 WMBBFQIIMHZFTH-HXUWFJFHSA-N 450.491 3.692 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(F)c(Cl)c2)nc(N2CCN(c3ccccc3)CC2)n1 21361014 JJEAVAGHLIKCHI-UHFFFAOYSA-N 455.921 3.922 0 40 JHAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)C1 21522535 ATPDYRGHWDABNC-QGZVFWFLSA-N 484.574 3.864 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 22428792 KHAZPQZIQCHONU-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB COc1ccc(C2=NN(C(=O)CNc3ccccc3C(=O)NC3CC3)[C@@H](c3ccco3)C2)cc1 22799720 QZSHSXKRWDJEDZ-HSZRJFAPSA-N 458.518 3.970 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 23074472 GJEWRMIPIUMKTB-QHCPKHFHSA-N 450.560 3.991 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN(CC(F)(F)F)[C@@H](C)C3CC3)nc12 24974326 SNOYCAQAYOSHRQ-AWEZNQCLSA-N 469.533 3.837 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 25284715 QLBVEVHMWVBUIB-HOTGVXAUSA-N 460.577 3.753 0 40 JHAB CC(=O)N1CCc2cc(NC(=O)[C@@H](NC(=O)c3ccccc3Br)C(C)C)ccc21 26901640 YQXVCSUZDDHJLI-FQEVSTJZSA-N 458.356 3.751 0 40 JHAB COc1ccc(CN(C(=O)Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1OC 28228526 JDWGEURUXIXJQX-OAQYLSRUSA-N 453.560 3.615 0 40 JHAB CN(C)CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ccccc2c1=O 32865925 VDIILIJPXIZQRH-UHFFFAOYSA-N 472.614 3.956 0 40 JHAB COCCCn1c(SCc2ccc(S(=O)(=O)N(C)C)o2)nnc1-c1ccccc1Cl 32933462 VZEQWQWJCYXQFG-UHFFFAOYSA-N 471.004 3.771 0 40 JHAB Cc1cc(SCC(=O)Nc2ccccc2Cl)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087685 PPGPKAQJUAZRGI-UHFFFAOYSA-N 492.022 3.948 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)ccc1=O)N1CCN(c2ccccc2)CC1 33293223 XAMQFWVURKBLHU-UHFFFAOYSA-N 475.936 3.568 0 40 JHAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(I)cc1 33941122 CEBKVJMBXPUJLW-UHFFFAOYSA-N 461.288 3.842 0 40 JHAB CCN(C(=O)Cn1c(=O)n(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc21)c1cccc(C)c1 34859724 YVGULZMZVMGSAN-UHFFFAOYSA-N 473.529 3.531 0 40 JHAB COCCNc1ncccc1-c1noc([C@@H]2CCCN2Cc2cc(OC)c(OC)c(OC)c2)n1 35424924 GLCGGCKCOOSGEG-SFHVURJKSA-N 469.542 3.553 0 40 JHAB biogenic,in-vitro CC(=O)N1CCCN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CC1 40018028 CYVABHYBGIMCPS-UHFFFAOYSA-N 457.578 3.521 0 40 JHAB Cc1ccc(OCc2cc(=O)n3c(ncn3C(C)C)n2)c(NC(=O)COc2ccccc2C)c1 41089803 DWKFOYFKJFLNDG-UHFFFAOYSA-N 461.522 3.685 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(SCc3ccccc3)s2)cc1 49597267 BEPMORKGLNSOFS-GOSISDBHSA-N 490.632 3.631 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318411 QUUALNLSZASTJC-QHCPKHFHSA-N 468.985 3.560 0 40 JHAB NC(=O)C1CCN(c2ccc(NCc3cc4cc(OC(F)(F)F)ccc4[nH]c3=O)cc2)CC1 57718105 YNFWDQKQGPQOHG-UHFFFAOYSA-N 460.456 3.741 0 40 JHAB COc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)CC1 58170544 MHVJOEAOMSEGKS-NRFANRHFSA-N 472.589 3.947 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c1S(=O)(=O)c1ccccc1 64838491 GENYOWSURHZZSI-UHFFFAOYSA-N 464.465 3.955 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)CC1 67216741 IQYGBALQSJEKTI-UHFFFAOYSA-N 492.022 3.994 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)N[C@@H]1CCc2ccccc21 67291675 JDCAGYCIOFWAOU-OAQYLSRUSA-N 464.566 3.775 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67689727 XYFIPUSCMPQXEI-SANMLTNESA-N 492.620 3.695 0 40 JHAB CS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccc(-c2ccccc2)cc1 96520958 ZBGQCTQMIAFOEL-CABCVRRESA-N 481.149 3.915 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 100210169 JACTYZJSKFLAHC-DBHNTLKXSA-N 475.854 3.790 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)Oc3ccc4ccc(=O)oc4c3)CC2)cc1 101079166 AAOLGZDCDGZFHS-IZAXUBKRSA-N 455.532 3.792 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1 139110427 VPDOURWABXODSR-DZGCQCFKSA-N 479.459 3.502 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 218358930 UZOMCHOEWBONKF-OALUTQOASA-N 450.940 3.701 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1F 223060780 DMIATBMVMVCXOC-UHFFFAOYSA-N 473.526 3.534 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C(=O)OC 223743522 QKPGQPOXCFJFCK-GOTSBHOMSA-N 478.574 3.585 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 224046971 VDQONSXHQKBBON-GOSISDBHSA-N 460.581 3.705 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224549056 IZSHHNWDNJXMHK-JOCHJYFZSA-N 494.057 3.540 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224701677 ZWJZXXAOJRRIPM-UHFFFAOYSA-N 486.565 3.999 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 224875431 AJFYXNRWWYIFQK-HNNXBMFYSA-N 498.336 3.753 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225128625 BMSKHZVICVLGMO-QFIPXVFZSA-N 494.057 3.603 0 40 JHAB CCOC(=O)c1cc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1Cl 225663510 ZVJHHPNZRUFGMS-UHFFFAOYSA-N 494.997 3.881 0 40 JHAB Cn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)ccc21 225680248 ZEGCVIQUWWXJHO-UHFFFAOYSA-N 458.536 3.797 0 40 JHAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(C(F)(F)F)n2)cc1 225932712 KMYHLDYIPGTMTA-UHFFFAOYSA-N 452.487 3.932 0 40 JHAB Cn1nccc1CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257206399 BDFOUCKLYXBNPN-CHQQOIJLSA-N 467.566 3.508 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 408526315 AROOXKMRHHGWFS-UHFFFAOYSA-N 496.585 3.662 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 408658801 RLXGDTQODKISOQ-GFCCVEGCSA-N 481.730 3.646 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700760 LJCCUWKVGQAYBN-OAQYLSRUSA-N 474.623 3.587 0 40 JHAB O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1)OCc1ccccc1 408997761 HTZQXRAPAXJXDU-HSZRJFAPSA-N 493.487 3.980 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1cccc(Cl)c1 409026970 LBRYIPOEUSWXDX-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)O 409238532 ATKRKQBWDJNPLH-CAOOACKPSA-N 489.322 3.713 0 40 JHAB COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731454 YRGXAKPQQXMXJR-QFIPXVFZSA-N 479.529 3.616 0 40 JHAB biogenic Cc1ccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cc1F 1549166205 BELCBYJZEVXUIB-HSZRJFAPSA-N 465.569 3.845 0 40 JHAB COc1cc(CN2CCN(C(=O)NCCOc3ccc(C(C)(C)C)cc3)CC2)cc(OC)c1 1563504035 LWTUYEOBPQLAQY-UHFFFAOYSA-N 455.599 3.908 0 40 JHAB COc1ccc(NC(=O)CC2(N3Cc4ccccc4C3=O)CCN(C(C)=O)CC2)cc1Cl 1565524188 FFZDCTPVBIDJNJ-UHFFFAOYSA-N 455.942 3.714 0 40 JHAB C[C@H]1CN(c2ccnc(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)c2)C[C@@H](C)O1 1626737173 OWPOBLVFZIFWGK-BGYRXZFFSA-N 458.562 3.920 0 40 JHAB CC(C)(C)C(=O)N1CCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)CC1 1324990 UVCPJELHWVXQBH-UHFFFAOYSA-N 463.369 3.622 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 1338103 YSSOYGPKSNYNDR-YADHBBJMSA-N 450.587 3.898 0 40 JHAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)ccc12 2118097 SPMTUWSBGVYZBS-LJQANCHMSA-N 457.910 3.898 0 40 JHAB biogenic CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2134756 QKQANAPOAKDCJR-CMJOXMDJSA-N 492.528 3.902 0 40 JHAB biogenic COc1ccc(OC)c(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)c1 2291305 NHCOEMGYLIPTOK-UHFFFAOYSA-N 497.511 3.832 0 40 JHAB NC(=O)c1ccsc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 2620960 GEHGNPRSSDTAOF-UHFFFAOYSA-N 461.952 3.504 0 40 JHAB O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1ccccc1 3241013 KACCGLMZHQIILH-FQEVSTJZSA-N 470.572 3.608 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC 3371121 CBOUMCIFDUNWLZ-UHFFFAOYSA-N 498.513 3.584 0 40 JHAB COc1cccc(-c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2-c2ccc(Cl)cc2)c1 3427826 SOVRZESJVNOSFS-KRWDZBQOSA-N 459.959 3.908 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)[C@H]1COc2ccccc2O1 3555757 QWGGTFKQFQUVHW-RMFUMNGISA-N 479.341 3.986 0 40 JHAB Cc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccccc4F)c4ccccc43)c(=O)n2n1 3637491 JKLNEKPXOFBLEY-DQRAZIAOSA-N 468.513 3.730 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@@H]3C)cc2c1 6177979 MVDWLBOOVPOSQJ-HCYUJWNOSA-N 470.577 3.851 0 40 JHAB O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1cccc(CO)c1 8400424 RCAXOGAKRIRKAQ-UHFFFAOYSA-N 474.174 3.596 0 40 JHAB aggregator COc1cc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8590074 VWDSILBPWUURRY-FQEVSTJZSA-N 461.580 3.665 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 8671393 XZVFBVLOVWVYEA-HSZRJFAPSA-N 480.590 3.685 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1 8724657 XIHVPYJSPLTFFB-UHFFFAOYSA-N 493.585 3.885 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)n1 8877836 QOQCHVKVMJNXND-XYAPHWEVSA-N 471.590 3.951 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)cc1 8878503 NGBHAAQKUXYRDF-NZQKXSOJSA-N 488.606 3.664 0 40 JHAB biogenic CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(C(C)C)cc2)cc1 9088764 MDZUDKUVOSCVHE-UHFFFAOYSA-N 457.534 3.865 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 9094891 IFMMTZKLSQJIOZ-FQEVSTJZSA-N 474.966 3.886 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9118296 PJYOKLBDRTVFIM-UHFFFAOYSA-N 451.548 3.781 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2)cc1 9236862 CWEDICIWEPIHOW-IAGOWNOFSA-N 460.357 3.755 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccnc3)n2N)cc1 9390122 KIGOVVLOKCOMGI-QFIPXVFZSA-N 485.573 3.533 0 40 JHAB O=C1CN(CC(=O)Nc2cc(Oc3ccc(Br)cc3)ccc2C(F)(F)F)CCN1 9414072 WQXJXITWLHTSFW-UHFFFAOYSA-N 472.261 3.631 0 40 JHAB CC[C@H](Sc1nnc(CC(=O)Nc2ccc(F)cc2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9426888 CADOTTPJHSYOTK-IBGZPJMESA-N 469.542 3.847 0 40 JHAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc21 9518820 CAEXFVAOXSHSSD-UHFFFAOYSA-N 480.996 3.695 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1C 9588153 PIYJPSYGUIHORP-UHFFFAOYSA-N 484.574 3.987 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H](c2ccccc2)N(Cc2ccco2)C(=O)C[C@@H]2NC(=O)NC2=O)cc1 9601383 JUZUPNKOUAWTIY-LADGPHEKSA-N 488.544 3.710 0 40 JHAB CCOc1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1S(=O)(=O)N1CCCC1 9725895 PGINXRMBIXPSIA-UHFFFAOYSA-N 476.580 3.553 0 40 JHAB C[C@@H](OC(=O)CSc1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2 9782846 OJXJYWBRRNYHFK-GFCCVEGCSA-N 452.326 3.518 0 40 JHAB COc1cc(NC(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2-c2ccccc2)cc(OC)c1 9873935 ZYWGTNQSGCVQLV-QGZVFWFLSA-N 467.595 4.000 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)c(C)n1C[C@H]1COc2ccccc2O1 9882477 ZXCOXRGMNMPKDE-BVZFJXPGSA-N 463.486 3.511 0 40 JHAB CCCC[C@H](CC)CNC(=O)C1CCN(C(=O)CCC(=O)NCc2ccc(OC)cc2)CC1 10058901 NLRZKGBHAGTOPH-FQEVSTJZSA-N 459.631 3.663 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)c2C(N)=O)C1 10220629 KDEWDPCVWLOTHL-CQSZACIVSA-N 475.636 3.787 0 40 JHAB O=C(NCc1ccccc1OC(F)(F)F)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11053920 DZZQKEZOFYHRQY-UHFFFAOYSA-N 488.392 3.575 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)NC[C@H]4CCCO4)sc3c2)s1 12427721 HXPCMTYRQHADNE-CYBMUJFWSA-N 495.677 3.574 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)[C@@H]3CCCO3)c2)c1 12521216 NFVUQISRTIWDCA-KUHUBIRLSA-N 467.385 3.856 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)c2)cc1 12560726 QCWINSAFIURZBO-UHFFFAOYSA-N 452.532 3.839 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1-c1ccccc1F 12781800 JQESUUVWGHHYKH-UHFFFAOYSA-N 474.458 3.657 0 40 JHAB COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N2CCCC2)c1 12788193 KRIZYHWIGBNUAB-AREMUKBSSA-N 499.677 3.666 0 40 JHAB O=C(CSc1nnc(NCc2ccco2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12854017 LAVHOXLEFNSAHG-UHFFFAOYSA-N 478.621 3.893 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1 13037836 SFSFARJZQJCJCU-YADHBBJMSA-N 454.596 3.928 0 40 JHAB CN(CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)S(=O)(=O)c1ccc(Cl)s1 13117197 PRJNBJUGURFKNZ-UHFFFAOYSA-N 480.015 3.646 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)s2)cs1 13120740 NODGUVSQDILEMM-MRXNPFEDSA-N 477.633 3.567 0 40 JHAB C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccccc1-c1ccccc1 13121293 FKFJYLKCEAGXGC-HOTGVXAUSA-N 457.577 3.833 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13501148 XJZSJSFQRDSSEE-JTHBVZDNSA-N 450.587 3.898 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccccc1 13508812 ZPLRGWFSXITNMG-SANMLTNESA-N 471.561 3.531 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)c(OC)c1 13563343 JAHFAZAWZYBDNV-HXUWFJFHSA-N 468.575 3.574 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)cc(OC)c1O 13567315 HMPYKVUIOSCPQS-AWEZNQCLSA-N 473.938 3.913 0 40 JHAB O=C(O)CCCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 13765483 BNBSHIRIAPWQLF-PDGQHHTCSA-N 458.898 3.601 0 40 JHAB CCOc1cc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)ccc1OCC(=O)N1CCCCC1 14242398 ASZQFCOZSAQJFL-UHFFFAOYSA-N 476.577 3.935 0 40 JHAB O=C(CN1C(=O)N/C(=C\c2ccc(Br)cc2)C1=O)Nc1ccccc1C(F)(F)F 15052126 IATOCZJCXPVYJG-DHDCSXOGSA-N 468.229 3.999 0 40 JHAB C[C@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15276304 ZYXGJLLWVDKLSV-UDTJHFHESA-N 463.537 3.739 0 40 JHAB O=C(C[C@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 16393734 VXNZSQOJPTWNOM-QRVBRYPASA-N 484.940 3.741 0 40 JHAB Cc1cc(NC(=O)/C=C\c2ccccc2)n(-c2nc(O)c3cnn(-c4ccc(F)cc4)c3n2)n1 17011739 CYUDOQMZYZUOMS-GHXNOFRVSA-N 455.453 3.806 0 40 JHAB C[C@H](NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1-c1ccccc1)c1ccc(F)cc1 17278577 VAJUWMJXIAFQKP-DLBZAZTESA-N 455.559 3.601 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(COC(=O)CCc3nc(=O)c4ccccc4n3C)cs2)cc1 19316831 XUDFMTOPVBSCMO-UHFFFAOYSA-N 476.558 3.556 0 40 JHAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 20451960 PGWVDBDQYKHXJX-UHFFFAOYSA-N 450.988 3.597 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231836 CCMFLVODNRFJIQ-UHFFFAOYSA-N 468.575 3.665 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)Nc3ncccc3O)c2)c1 22264601 ZZNOBZARBLKBIL-UHFFFAOYSA-N 462.325 3.911 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N(C)C)CC2)c1C 24209807 WHQJPSWSHOGPEZ-NRFANRHFSA-N 477.696 3.802 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)CC1 24398093 ZWWNSVJBMLFUPK-INIZCTEOSA-N 473.558 3.658 0 40 JHAB O=C(CSc1ncccc1C(=O)N1CCO[C@H](c2ccccc2)C1)Nc1ccc2c(c1)OCO2 24760489 BJFSDDBVLWLFGY-QFIPXVFZSA-N 477.542 3.755 0 40 JHAB C[C@H](Sc1nnc(Nc2cccc(Br)c2)s1)c1nc(N)nc(N(C)C)n1 25858898 JUGQZMKHPFJLAG-QMMMGPOBSA-N 453.395 3.731 0 40 JHAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 26218889 NEFUXNGFJBMRCC-OAQYLSRUSA-N 495.576 3.728 0 40 JHAB Cc1ccoc1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 27085981 QCWWYLNYNHEFTA-UHFFFAOYSA-N 470.391 3.772 0 40 JHAB C[C@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(-n2cncn2)cc1 28668745 YYTXZAMLEMACBP-SGTLLEGYSA-N 461.469 3.966 0 40 JHAB Cc1ccc(Cn2cccc/c2=N\C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 29385827 GMZSCDXMPBTODM-SOYKGTTHSA-N 467.566 3.512 0 40 JHAB Cc1cc(SCC(=O)O[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc2ccccc12 32668344 HGPGWHAAVAXYCL-OAHLLOKOSA-N 458.561 3.821 0 40 JHAB O=C(CSc1nc2ccccc2s1)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 33466855 KOWGHZLYWOMZLS-VCHYOVAHSA-N 499.595 3.970 0 40 JHAB COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccccc5Cl)n4ccn3n2)cc1 38487367 UIOMIEAJYFOWHF-UHFFFAOYSA-N 460.925 3.955 0 40 JHAB COC[C@H](C)NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 38556547 ODZHBODGQXTUEN-ZDUSSCGKSA-N 479.813 3.989 0 40 JHAB CCSc1n[nH]c(-n2ccc3nc4nc(CC)nn4c(-c4cccc(Cl)c4)c3c2=O)n1 40398376 CQQNYGFAYHYXQE-UHFFFAOYSA-N 452.931 3.541 0 40 JHAB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 44359218 ZFKULARHDMBLEI-KRWDZBQOSA-N 485.787 3.696 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(F)cc2C)c(=O)c2sccc21 57493395 QRHQVWLVXBEVLZ-UHFFFAOYSA-N 451.523 3.710 0 40 JHAB CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)C1 60033426 AVPSBPKYCKISSX-WBVHZDCISA-N 478.515 3.717 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(Cl)cc3)Oc3ccccc32)cc1 64986248 YPZNPDLPDVFHCO-OAQYLSRUSA-N 458.923 3.944 0 40 JHAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCc1ccc(Cl)cc1 65534852 DBNWTQRUGZHRIX-UHFFFAOYSA-N 471.948 3.995 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 67219434 IHEHCFLFSMWKDV-UHFFFAOYSA-N 490.907 3.822 0 40 JHAB Cc1cccnc1NC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)C1 68731221 YIJUSOFFSOKYTF-QGZVFWFLSA-N 499.493 3.754 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100237625 LTSYMGSWVPHCEO-PJGPMGCASA-N 490.559 3.900 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1C 100664195 RJEANBDHEYEOHB-WCIMQNNXSA-N 455.510 3.901 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 102415906 RSNBRYSEIBAYTL-CALCHBBNSA-N 457.983 3.997 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCCN21 107176340 WYVDJKTXZNTTHU-FZVPRWPTSA-N 451.526 3.888 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 113560221 WOOJDPDAFGMVFP-KXPUMZMLSA-N 464.421 3.709 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 222431116 OHJXWBUGIVIBPP-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222524153 IPSTUAXGWFCWFR-NRFANRHFSA-N 498.020 3.577 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223127856 BLLDDLKXOUYHKH-VQTJNVASSA-N 491.629 3.704 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 223712760 VUWKNNJKONWJEA-ROUUACIJSA-N 498.390 3.557 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 224011900 DMQLPJKZUGQYTB-UHFFFAOYSA-N 466.972 3.662 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224081827 KZWMPZQHIYUTQF-IBGZPJMESA-N 491.629 3.558 0 40 JHAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1)c1ccc(OC)c(C)c1 224127889 SRAXRKLTTCNBOT-FQEVSTJZSA-N 478.636 3.628 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c(C)c1 224758893 DHKRZYILSIXLFX-UHFFFAOYSA-N 496.585 3.807 0 40 JHAB O=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2cc(C(F)(F)F)ccc21 225822701 BSOWROMIWFCXQF-UHFFFAOYSA-N 483.464 3.665 0 40 JHAB CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(I)cc1 226855072 AUPINVUDDOIQON-UHFFFAOYSA-N 459.305 3.985 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257297024 RFLCNVYCOJXWOO-IBGZPJMESA-N 458.518 3.837 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CC[C@H]2O[C@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@@H]3C[C@H]21 257305407 SPWHLOYMRKCLRB-SMLKQTAFSA-N 485.669 3.690 0 40 JHAB NC(=O)C[C@H]1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1Oc1ccc(Cl)cc1 257308888 TYPQMMQQAAWMAJ-SGTLLEGYSA-N 477.797 3.980 0 40 JHAB O=C(O)COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 408931759 PXGUGKOLVRKPGV-NVNXTCNLSA-N 465.687 3.659 0 40 JHAB CCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1C 409018496 XBBSRNZHLJIZMT-RCCKNPSSSA-N 452.580 3.510 0 40 JHAB CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 409055147 WNAKSFYSPROEGC-UHFFFAOYSA-N 491.632 3.909 0 40 JHAB O=C(COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1 409354789 AFTPTAWCOVAXDY-UYRXBGFRSA-N 458.923 3.819 0 40 JHAB O=C1c2ccccc2OCCN(C(=O)C2Cc3ccccc3C2)CCCCC2(CO)CCN1CC2 643575634 VEQCYCHPWLFNGA-UHFFFAOYSA-N 476.617 3.708 0 40 JHAB CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Br)cc2)c1NCc1ccccc1 633568 SRRZFCQKMIPAPL-UHFFFAOYSA-N 478.368 3.980 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1C 1508553 NYYPEWXCDOLWBA-UHFFFAOYSA-N 457.577 3.700 0 40 JHAB Cc1cc(C)nc(SCC(=O)Oc2cccc(OC(=O)CSc3nc(C)cc(C)n3)c2)n1 1661646 LADIFVLKBXRFFD-UHFFFAOYSA-N 470.576 3.896 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@H](C)C2 1919264 GAAQJQKIYZJBSI-ZDUSSCGKSA-N 491.562 3.871 0 40 JHAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)c1 2102620 YHOOWQNZDNFHNU-FIPFOOKPSA-N 495.535 3.790 0 40 JHAB biogenic Cc1ccc(C(=O)NCCn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 2308902 BAQPJAPVNDIQLG-UHFFFAOYSA-N 485.569 3.738 0 40 JHAB Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CSC3)c1 2483566 CMUMYZWEUMMERF-UHFFFAOYSA-N 456.593 3.739 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4cc(C)n(C)c4C)nnc23)c1 3352102 OXYYUDIHMNQWCP-UHFFFAOYSA-N 473.558 3.972 0 40 JHAB CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1=O 4766400 KGBBLUQMMSNQDM-UHFFFAOYSA-N 488.510 3.861 0 40 JHAB COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](O[C@@H]2CCCCO2)[C@@H]1OC 5063184 VTHDACIJKLUNPX-HDEKPYIWSA-N 498.620 3.832 0 40 JHAB CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6190822 YLFVNCUIXMBHTM-IBGZPJMESA-N 483.594 3.843 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 6473909 MMSPHTWPQSJQSE-UHFFFAOYSA-N 461.996 3.839 0 40 JHAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(OC)c3)c2=O)CC1 8605806 PJSQKCDJVPDSRD-UHFFFAOYSA-N 469.607 3.614 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 8696103 NEUHJZOJBKOEEV-GOSISDBHSA-N 478.014 3.861 0 40 JHAB O=C(NCc1ccccc1F)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 8734681 LVLXZJFYHWCTID-UHFFFAOYSA-N 483.594 3.880 0 40 JHAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CN(C)CC(=O)Nc1ccc(Br)cc1C 8734841 QYUAGTYTVHLVRF-UHFFFAOYSA-N 480.378 3.824 0 40 JHAB COc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)N1CCOCC1)oc1ccccc12 8749706 RPTYYGFYYADODR-UHFFFAOYSA-N 472.544 3.929 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1 8897056 PHUSNWIJEZNFJM-UHFFFAOYSA-N 491.013 3.543 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)cc1 9205962 XQAOLSCFFNIUAQ-FQEVSTJZSA-N 480.590 3.746 0 40 JHAB Cc1ccc(NC(=O)CCc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2C)cc1Cl 9263499 JNEYFBVAOWEAFM-GFCCVEGCSA-N 465.004 3.924 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C)cc1Cl 9302398 HWVRWWDTYUTFBQ-UHFFFAOYSA-N 465.004 3.762 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1 9363768 UWRHQXDENNRKBJ-ZHZULCJRSA-N 484.530 3.946 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(-c3c[nH]cn3)cc1)n2C 9412701 HJKFBZWKCDPGLU-UHFFFAOYSA-N 480.594 3.565 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1 9428073 ODKZEFBOJFTPDI-UHFFFAOYSA-N 463.519 3.595 0 40 JHAB Nc1c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 9542258 XKLBLHLKKNCZOA-UHFFFAOYSA-N 462.462 3.857 0 40 JHAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Cc1ccccc1 9670337 YDYUKAYJHWEGCZ-FQEVSTJZSA-N 498.476 3.683 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 9671018 XSALWNLOZGLESH-YVNCXZRQSA-N 478.549 3.868 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(S(=O)(=O)NCc2cccs2)c1 9783270 QUDRYUTZFJBKGD-UHFFFAOYSA-N 455.561 3.606 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)c1 9884755 ZKYBZAVGBBAFKQ-KRWDZBQOSA-N 462.502 3.975 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCc2[nH]c3ccccc3c2C1 9909689 HJBIEMUIEQXPGB-UHFFFAOYSA-N 467.591 3.940 0 40 JHAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1 9954286 SDNSRVVAGJBWPH-UHFFFAOYSA-N 466.559 3.563 0 40 JHAB CC(C)c1ccc(N(CC(=O)Nc2ccc(-n3cnnn3)cc2)S(=O)(=O)c2ccccc2)cc1 9982948 ZSGBYRVRNQVWBK-UHFFFAOYSA-N 476.562 3.620 0 40 JHAB O=C(OCc1nc2ccccc2c(=O)[nH]1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 12335679 UXZMXPUKQXNWNG-UHFFFAOYSA-N 459.424 3.538 0 40 JHAB CCCn1c(CSc2ccc3c(c2)OCCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12541222 GYMMEMXWNWYVBW-UHFFFAOYSA-N 489.619 3.531 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)COC)ccc2C)cc1Br 12541754 UHPZCYHHAULUEO-UHFFFAOYSA-N 457.346 3.542 0 40 JHAB CC1CCN(Cc2nc(N3CCN(C[C@@H]4CCCO4)CC3)c3c4c(sc3n2)CCC4)CC1 12553120 PMNZIURDJVVTEU-IBGZPJMESA-N 455.672 3.713 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 12716186 XSHUTRVJAVUIFQ-JOCHJYFZSA-N 494.527 3.658 0 40 JHAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 12781173 ZNCLJQMXTKCHLY-UHFFFAOYSA-N 484.530 3.521 0 40 JHAB O=C(CNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)Nc1cc(Cl)ccc1Cl 12785884 ATHJMJQNASGOKE-UHFFFAOYSA-N 452.313 3.740 0 40 JHAB O=C(CCNS(=O)(=O)c1cccc(Br)c1)N1CCC(Cc2ccccc2)CC1 12791517 NVFAXMCJBBEYQH-UHFFFAOYSA-N 465.413 3.599 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 12876655 LUXCMHVGVSOTBV-JYFHCDHNSA-N 491.931 3.742 0 40 JHAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(=O)[nH]c2)c1 12884422 VCKDWZJWAHDBPZ-UHFFFAOYSA-N 467.547 3.903 0 40 JHAB COc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc(Cl)c1OC(C)C 12979753 DJCLVLZYJJLYNS-HNNXBMFYSA-N 473.957 3.972 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)Nc1ccc(F)cc1F 13060215 NKJUBQBYFBWBER-UHFFFAOYSA-N 464.421 3.700 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500440 MWYUFSBVLYVXNG-LADGPHEKSA-N 476.581 3.995 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccccc1)S(C)(=O)=O 13685810 UHTVVMTUERROHM-QFIPXVFZSA-N 457.596 3.932 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Cl 13688524 UPERQXMMRRKIHQ-UHFFFAOYSA-N 471.362 3.819 0 40 JHAB Cc1cc(C)c2c(O)nc(SCC(=O)Nc3ccc(I)cc3C)nc2n1 14354442 RDMSGLQAMDMKJR-UHFFFAOYSA-N 480.331 3.991 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 14890749 GPTNLPKUVMTAGQ-SFHVURJKSA-N 480.005 3.537 0 40 JHAB CC(C)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4F)CC3)N2C1=O 15783454 UBDIMFPOFBOMOY-OAQYLSRUSA-N 493.608 3.912 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccco1 16153565 YUESJFZDALZVPX-UHFFFAOYSA-N 465.325 3.782 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 16479097 DMNAXIRMWLGXNG-UHFFFAOYSA-N 498.048 3.922 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCC(=O)c1cccc2ccccc12 16526227 MUNNRCOBDSUATD-UHFFFAOYSA-N 452.315 3.851 0 40 JHAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 16844274 MSUXILUAIOVPFB-UHFFFAOYSA-N 475.567 3.659 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)NCCc1ccccc1)n2CC 16907373 YLIPCEGURRCVGB-SFHVURJKSA-N 488.679 3.926 0 40 JHAB CC(C)[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 16949384 VSPMFJFHYCUGOC-AREMUKBSSA-N 485.544 3.852 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1nnc(C(C)C)s1 16965752 DGQBEWSRLXKNBL-UHFFFAOYSA-N 458.565 3.674 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 19931561 HUSVNHXBELVUJP-KSSFIOAISA-N 454.976 3.779 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OC 20050833 TUWMSHYYHSLLPW-UHFFFAOYSA-N 481.014 3.558 0 40 JHAB CCOc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3CC)OCO5)n2)cc1 21708766 DRDNWQMEAPPGJK-UHFFFAOYSA-N 452.492 3.886 0 40 JHAB Cc1ccc(NC(=O)COc2cccc(F)c2)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797177 SLWZKDPQJRUFDE-UHFFFAOYSA-N 465.485 3.516 0 40 JHAB O=C(CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)Nc1ccnn1C1CCCC1 23294188 WFECJSGEIUEIBE-UHFFFAOYSA-N 494.625 3.607 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 23426444 SIPSWXHGBKNJAH-LBPRGKRZSA-N 494.857 3.552 0 40 JHAB Cc1cccc2c(=O)n(CCCC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cnc12 24574110 WUVATCSISIGWDH-UHFFFAOYSA-N 493.917 3.901 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110028 XIHNRXOJSXEOPC-CQSZACIVSA-N 471.362 3.903 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S 26639720 NHPJDXMEQSGACM-UHFFFAOYSA-N 478.043 3.932 0 40 JHAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 28207019 GVQJIICBKSPBNG-MRXNPFEDSA-N 450.516 3.865 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 28627773 CCSWKVMEAMBNKB-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1 32665957 QOGDEQPKZYRYGQ-IBGZPJMESA-N 476.938 3.708 0 40 JHAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCN(C(=O)c3cc(Cl)ccc3O)CC2)cc1 32921785 RQEPMTFOPHXKPM-UHFFFAOYSA-N 473.957 3.920 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c1 33540816 IIWYMJCCEKPYGQ-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1Cl 35432715 AJVKPYKWFBIYNS-UHFFFAOYSA-N 496.814 3.511 0 40 JHAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc21 36366999 BONYXCABKCLINY-PTGVWUEVSA-N 467.953 3.836 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)Oc3ccccc32)cc1 41158013 FXMGMZSBNQRFIJ-QGZVFWFLSA-N 468.531 3.689 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc3c(Sc4cccc(C)c4)nccn3c2=O)cc1Cl 49008823 CVACNMLNHUUIPS-UHFFFAOYSA-N 485.953 3.660 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@@H](C)C1 57050821 XIFRYTSNNPDFRG-HNNXBMFYSA-N 470.957 3.766 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3Cl)c2=O)c1 57426885 RXCSSGQOYHRDTH-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)OCC(=O)Nc1cc(F)ccc1F 62590062 AZTTZDDYVPJYQV-LJQANCHMSA-N 473.501 3.546 0 40 JHAB CSc1nc2cc(C)n(CC(=O)NCc3cccc(Br)c3)c2c(=O)n1CC(C)C 67320147 HFCIZSCERGZOBP-UHFFFAOYSA-N 477.428 3.963 0 40 JHAB Cc1ccccc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 89696865 CFYRFRHTFYFNJD-UHFFFAOYSA-N 474.526 3.519 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(CCC(C)C)c2ccccc21 95473506 HBYGWGPPHDFGQR-XMMPIXPASA-N 456.510 3.518 0 40 JHAB CCOc1ccccc1N(CCCC(=O)Nc1nnc(-c2ccc(OC)cc2)s1)S(C)(=O)=O 223089842 HHZFLCRWYPJCTC-UHFFFAOYSA-N 490.607 3.797 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCCC1 224129670 LMSJSEWEKHPNRQ-UHFFFAOYSA-N 458.565 3.641 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224636547 NWUMYKGDKDHVLO-QGZVFWFLSA-N 469.969 3.658 0 40 JHAB Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@@H](C)C(=O)NC1CCCCC1 224697267 BIBGJHPEKLCCCY-NKKJXINNSA-N 479.621 3.502 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1 224991337 HQFGDQCQNCUYGJ-UHFFFAOYSA-N 465.575 3.742 0 40 JHAB C[C@@]1(O)CCN(C(=O)OCc2ccccc2)C[C@H]1n1cnc2c(NCc3ccccc3)ncnc21 257256585 KMCPUDNSUUSUEK-QFQXNSOFSA-N 472.549 3.773 0 40 JHAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCN3CC(=O)NC3=O)cc2)CC1 257334284 YFGNIMQSPLCDKR-NDEPHWFRSA-N 495.620 3.766 0 40 JHAB CCN(C(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)c1ccccc1 408531016 GHLPBVANDPPUHS-UHFFFAOYSA-N 472.014 3.898 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)c(Cl)cc3OC)CC2)cc1C 408589472 FTXQFDSUDUAMAH-UHFFFAOYSA-N 482.986 3.714 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 408616645 AVILHSPHKSJIHZ-UHFFFAOYSA-N 471.501 3.592 0 40 JHAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1 408645192 HSYXBDXBTCNZDM-LRGYGIHKSA-N 454.885 3.750 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408651408 CIROXJAORLAWFK-QCWVNVONSA-N 472.541 3.797 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)c1 408653782 AQTXXBRINOVPRJ-CIDQWEOVSA-N 458.514 3.746 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 408927460 VNKOGMHYAHZTJI-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB O=C1N/C(=C\c2cc(Br)c(I)o2)C(=O)N1Cc1ccccc1F 408952685 MDXGWGROQMUAOG-SDQBBNPISA-N 491.054 3.879 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)c1 409025966 BZZPKEDBXOAOQZ-UHFFFAOYSA-N 498.557 3.617 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 409145795 RMPMDPSVDIVDMD-KRWDZBQOSA-N 453.564 3.773 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCn3nccc3C)CCO2)C1=O 643555538 ARPRMXBNCHOUGR-MUUNZHRXSA-N 496.652 3.613 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCCC1)C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1 1526190561 UOJATRWSKSAYSW-JTSKRJEESA-N 454.546 3.914 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1cc(F)cc(F)c1)CC2 1549166858 JTIXRGHEWOJTQS-HSZRJFAPSA-N 481.543 3.820 0 40 JHAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3N2)cc1OC 647322 HORBZFFNOVIHPI-PXNSSMCTSA-N 492.502 3.875 0 40 JHAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccc(F)c3)n2)cc1 797087 KZNABMDRVFYWOY-UHFFFAOYSA-N 460.469 3.769 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 875253 VBNVWWAZSNQIEK-FQEVSTJZSA-N 479.602 3.929 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1 952550 GMTFVHAADYPWNW-UHFFFAOYSA-N 456.498 3.938 0 40 JHAB CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2134755 QKQANAPOAKDCJR-WNSKOXEYSA-N 492.528 3.902 0 40 JHAB biogenic CCc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(O)n1 2693935 YWOPDCTZTYEKIF-UHFFFAOYSA-N 463.968 3.962 0 40 JHAB Cc1cccc(Cn2c(=O)n(CCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c1 2698910 PWCTVCZHRJERSI-UHFFFAOYSA-N 499.567 3.735 0 40 JHAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 3318974 IQMTZGCAERROPU-UHFFFAOYSA-N 468.535 3.504 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)NCc1ccc2c(c1)OCO2 3449427 UCKCWGYDFMYADP-HNNXBMFYSA-N 463.515 3.564 0 40 JHAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1 3649075 IMBSEBTXDCNAHA-JCMHNJIXSA-N 479.558 3.869 0 40 JHAB CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2c1=O 4766398 FYMCWAXEXXCCEU-UHFFFAOYSA-N 468.985 3.804 0 40 JHAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 8596668 SKVRSKRMYAHGNX-UHFFFAOYSA-N 471.598 3.698 0 40 JHAB Cc1[nH]nc(O)c1C(c1cc(Br)c(O)c(Br)c1)c1c(O)n[nH]c1C 8813844 KILORMQNIFLYBG-UHFFFAOYSA-N 458.110 3.572 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2)cc1 8831537 XFVRENAPWDSAKG-DHZHZOJOSA-N 450.549 3.696 0 40 JHAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 8898140 KAAZBZTTZLVQCY-UHFFFAOYSA-N 494.642 3.562 0 40 JHAB CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995206 AMIXGDCARDMQIT-UHFFFAOYSA-N 488.588 3.900 0 40 JHAB O=C(COc1ccc(-c2nnco2)cc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9056260 LBLWSGHJLBXCTK-UHFFFAOYSA-N 458.430 3.735 0 40 JHAB COc1ccc([C@@H](NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c2ccccc2)cc1 9056489 SJRSCWIROKAIQF-VWLOTQADSA-N 497.642 3.873 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NN1C(=O)NC2(CCCCC2)C1=O 9144612 SGYPGALASABDLR-UHFFFAOYSA-N 488.573 3.584 0 40 JHAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccccc2Br)n1C 9263125 JDXLYMOBFDDYDV-GFCCVEGCSA-N 492.374 3.939 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263648 QNHGTAPMMFHLIW-UHFFFAOYSA-N 473.942 3.592 0 40 JHAB COc1ccc2sc(N(Cc3ccncc3)C(=O)c3ccccc3S(C)(=O)=O)nc2c1 9317670 VHLPYVLGOKOFLJ-UHFFFAOYSA-N 453.545 3.950 0 40 JHAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2N2CCCC2)cc1 9378762 HYWBCKHIICGNDR-UHFFFAOYSA-N 464.595 3.715 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3F)C2)c1 9380932 FHTVJVVVVGXMBJ-JOCHJYFZSA-N 473.551 3.737 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1 9481911 VJVCMOIKHJWJFZ-LPHOPBHVSA-N 464.609 3.530 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)n2)s1 9517031 MDXGIQUTBWAHKL-UHFFFAOYSA-N 471.593 3.687 0 40 JHAB COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl 9546604 ABHMMZWHUYWPPX-IVZQSRNASA-N 486.981 3.984 0 40 JHAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1ncnc2scc(-c3ccccc3)c12 9671951 JZFDKORILIUROP-IBGZPJMESA-N 460.584 3.889 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)c(Cl)c2)n1C 9699090 CTDSVBRBEHHXIV-DYVFJYSZSA-N 484.453 3.881 0 40 JHAB NC(=O)[C@H]1CCCN(C(=O)CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)C1 9782462 CEUXQFYJKYZDIV-HNNXBMFYSA-N 469.592 3.890 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)cc3)ccc2C)cc1 9885324 FXJXGZQLBFVYPX-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H](c1ccco1)N1CCCC1 9996073 CRUCMOFVBXQTJB-ISKFKSNPSA-N 469.607 3.689 0 40 JHAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nn12 10010246 MWEOSPWFJCEOOU-UHFFFAOYSA-N 469.523 3.702 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2 10186709 PINYGKBTYGIHFU-UHFFFAOYSA-N 456.955 3.568 0 40 JHAB CSCC[C@@H](C(=O)NCc1c(C)nn(Cc2ccccc2)c1C)N1C(=O)c2ccccc2C1=O 10903701 JVTZJDIBGYXZEG-QHCPKHFHSA-N 476.602 3.582 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)cc1 11696058 KKDCHBVXENTIGL-UHFFFAOYSA-N 472.954 3.523 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)c(C(=O)OCC)c1C 11914110 CBBLDESJTPLLID-UHFFFAOYSA-N 489.937 3.862 0 40 JHAB O=C(Cc1c(CS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccccc1)NCCO 12376620 YXMSIFNVNPNVAS-UHFFFAOYSA-N 497.016 3.968 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](CC(C)C)C(=O)NC(C)(C)C 12476719 STTODHUPEOTRKI-IBGZPJMESA-N 482.585 3.613 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12521496 AGPXLLXAJWNLQJ-GOSISDBHSA-N 462.516 3.691 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 12748599 ONQDDRTUCMXVNU-SFHVURJKSA-N 472.607 3.859 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3nccn3C)CC2)cc1 12824852 UBIFCYLCNPTOMO-XMMPIXPASA-N 480.634 3.850 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1OC 12846591 BFTYRRGNMMWQAR-LJQANCHMSA-N 492.528 3.633 0 40 JHAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 12851133 JSYRTAUEPIDQLR-HXUWFJFHSA-N 493.972 3.905 0 40 JHAB CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 13024421 CQRZBTIFVFDHKW-DEOSSOPVSA-N 463.582 3.867 0 40 JHAB COc1cc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)c(=O)[nH]c2cc1OC 13033513 OOAGMPIVJDACAI-UHFFFAOYSA-N 466.586 3.982 0 40 JHAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)C(C)C)cc1 13073307 NBYJVXGUHPFYSL-RPBOFIJWSA-N 467.610 3.802 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccco3)n2N)cc1 13134352 GINVZJBJOLWOPK-HXUWFJFHSA-N 474.546 3.731 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccc(Cl)cc1 13141100 RAVUKPWBZFJSOI-UHFFFAOYSA-N 492.026 3.651 0 40 JHAB Cc1cc(C)c2cc(CN(CCO)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499083 QFMFRCGYQQMTHK-VWLOTQADSA-N 474.609 3.566 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cccc(OC)c1OC)N1CCN(c2ccc(F)cc2)CC1 13504195 ZBBRBHFQTUJZIL-QFIPXVFZSA-N 468.577 3.886 0 40 JHAB Cc1nn(CC(=O)N(C2=CCCCC2)C2CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 14183804 SLVHBPCUYHSYKC-UHFFFAOYSA-N 454.596 3.700 0 40 JHAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 14688361 HRCJRRSXZKKGIT-UHFFFAOYSA-N 487.449 3.961 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1Cl 14785260 SXLFGEOUVCGGBP-UHFFFAOYSA-N 460.733 3.676 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)cc1 15881798 BKGNDDHEACGHNW-UHFFFAOYSA-N 470.551 3.928 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N(CCC(N)=O)c3ccccc3)cccc2c1=O 16812185 AVVPOFVSOJOAQG-UHFFFAOYSA-N 484.508 3.834 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 17974139 CDJYNWQSZMUXPD-UHFFFAOYSA-N 466.847 3.625 0 40 JHAB CC[C@@H](c1nnnn1C1CCCC1)N(CCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 19500584 YMBYAHHLEBENBL-VWLOTQADSA-N 493.656 3.532 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(OC)c1 20237104 OEKKBEGMQBXZIY-UHFFFAOYSA-N 466.865 3.781 0 40 JHAB Cc1cc(O)c([C@H](c2ccncc2)N2CCN(c3ccc(F)cc3)CC2)c(=O)n1Cc1ccco1 22698362 CUWQCEUTJRPQHB-SANMLTNESA-N 474.536 3.949 0 40 JHAB CCc1c(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cnn1-c1cccc(Cl)c1 23130220 CFMRXQWNLRCJLX-UHFFFAOYSA-N 467.957 3.611 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 23968101 XVQMRUTZFFCUNA-HSZRJFAPSA-N 488.613 3.623 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)N(C)Cc2ccsc2)c1OC 24383823 BMNVERYPKGMZMQ-UHFFFAOYSA-N 464.540 3.977 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 24609175 NITKEKRXOVKGPK-IBGZPJMESA-N 471.623 3.704 0 40 JHAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccnn1Cc1ccccc1Cl 24842191 YXHQBWKFPABTRW-UHFFFAOYSA-N 478.906 3.759 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1C 25636874 OGMRYQKIKSBGQP-HHHXNRCGSA-N 471.513 3.509 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110236 WOVYWLNBKIBBCU-INIZCTEOSA-N 485.389 3.580 0 40 JHAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccc(Cl)cc21 30941650 ARZDKROGFRZQAI-NRFANRHFSA-N 491.997 3.522 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NCCCN1CCN(c2ncccn2)CC1 32333791 WUUMKSWEYMYCNW-UHFFFAOYSA-N 457.003 3.504 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC[C@@H]1C 32738319 BQAZBIWEKLUDCI-JKSUJKDBSA-N 456.568 3.626 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 32754567 ASGPDUQMRPUOJP-UHFFFAOYSA-N 459.525 3.911 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1=O 32769007 CPXZWGOWAUETRE-KRWDZBQOSA-N 476.499 3.591 0 40 JHAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)C[C@H](NC(C)=O)c2ccc(Cl)cc2)CC1 32882168 IYSYUJGXXJGGBP-JTHBVZDNSA-N 492.403 3.619 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(OC)c(O)cc3Br)C2=O)o1 34695449 IDXYEWLBXUHQHV-GIDUJCDVSA-N 468.281 3.779 0 40 JHAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccccc1)=N2 35372996 XZBUSRRWVXKUOX-UHFFFAOYSA-N 464.591 3.843 0 40 JHAB COC(=O)c1cc(OCC(=O)Nc2ccc(OC)c(Cl)c2)c2cc(OC)c(OC)cc2n1 38487674 SSZQUCYBUJEOCK-UHFFFAOYSA-N 460.870 3.718 0 40 JHAB CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)c1=O 38652687 DPSPZQLHTZZCOQ-UHFFFAOYSA-N 454.486 3.860 0 40 JHAB C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1 40372783 SUMUDWSZKDSMFN-ZRGWGRIASA-N 465.554 3.609 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(Cl)cc2C)cc1 44802799 FCZBJXIGCHKNJN-UHFFFAOYSA-N 471.966 3.890 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Cl)c1 44848492 KSRGEQAHZQDHAK-UHFFFAOYSA-N 486.015 3.529 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1OC 44947103 AKDXPBPMYBPYEC-UHFFFAOYSA-N 481.014 3.558 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1C 56946328 KOQNHVKDWIEQSM-QFIPXVFZSA-N 473.570 3.578 0 40 JHAB CC[C@H](CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1)N1CCCC1=O 58244727 YEGVVNTXKKQYIJ-OAQYLSRUSA-N 457.596 3.625 0 40 JHAB O=C(CSCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 58289495 FSVDQCDHRXLIOF-UHFFFAOYSA-N 450.482 3.606 0 40 JHAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)OC2 62001660 ODLUKCMJEAXMGF-PJQLUOCWSA-N 467.518 3.997 0 40 JHAB biogenic COc1ccc(-c2nc(CN3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cs2)cc1 62381900 YKRWQDCKTBVXTQ-UHFFFAOYSA-N 475.500 3.597 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 70004310 ZJSGIMJJOQJCGY-BJKOFHAPSA-N 483.572 3.722 0 40 JHAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3ccc(OC)c(OC)c3)C2=O)cc1 71768954 GMGVDZNKHIJNOR-UHFFFAOYSA-N 451.523 3.643 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(I)cc1 101329793 WNVQQJAUSXKAJW-UHFFFAOYSA-N 455.292 3.652 0 40 JHAB CCCOC(=O)c1cc(Br)ccc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 103272578 MGIGLJLZFIWCPZ-GASCZTMLSA-N 465.344 3.520 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 108164678 KIKWQICQRLOZNI-CVGPFBNFSA-N 462.571 3.627 0 40 JHAB C[C@H](NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C)c1ccccc1 109039044 GIONOBIKGHLEGK-GJZGRUSLSA-N 457.987 3.929 0 40 JHAB Cc1c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc2n1Cc1ccccc1 214641180 WOFJMBAXUOFAMG-HZHRSRAPSA-N 475.570 3.893 0 40 JHAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 216458604 CKRQVKSTGBHVHX-OAQYLSRUSA-N 484.574 3.665 0 40 JHAB CCC[C@@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O 217625000 KTBFKLUZGZWUMF-OAHLLOKOSA-N 450.557 3.524 0 40 JHAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222672897 SACANSJLNLLQMF-GOSISDBHSA-N 466.559 3.915 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1 223073746 VVVYTFODOBYJBV-KRWDZBQOSA-N 476.605 3.634 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)cc1 224722803 HQDKBFQUQNHMHA-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O 224795326 WZAAGYPUKFNPMJ-HSZRJFAPSA-N 457.640 3.760 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1I 225395173 WODYCSNFBJPSIE-UHFFFAOYSA-N 485.394 3.700 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225531271 XXNUJRIVUMDOCW-QGZVFWFLSA-N 471.019 3.929 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 225560640 TZMPFINCYCMFCM-IBGZPJMESA-N 494.057 3.665 0 40 JHAB CCCc1ccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)o1 257258788 KVONOXWPJZYECT-RUZDIDTESA-N 477.001 3.784 0 40 JHAB Cc1cccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 260808151 GBEWIVXSUJQJCK-CYBMUJFWSA-N 450.973 3.960 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H](C)c3ccccc3)Oc3ccc(C)cc32)cc1 260848677 OXBFMHPLRNFBPY-UQBPGWFLSA-N 480.586 3.880 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccc(C(C)(C)C)cc3)C2)cc1 260937193 PMWXLPOAYAEXME-FQEVSTJZSA-N 458.624 3.888 0 40 JHAB COc1cc(OC)cc(-c2nnc(S/C(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)C(=O)O)o2)c1 408634898 XTCZOQACGQRCPS-LPGQDOADSA-N 480.502 3.853 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408662799 PMQRKMCSZCNWCD-ZYNNUQKQSA-N 482.920 3.680 0 40 JHAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1cc(C)c(Br)cc1C 408666213 XLUUUUMVCQQCEZ-UHFFFAOYSA-N 463.328 3.975 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408678305 FHTMUNACQGUOEB-UHFFFAOYSA-N 451.976 3.663 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 409027316 AABXASZSMSZFSF-UHFFFAOYSA-N 485.993 3.983 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409125914 AFYWRGGUUZFBGU-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB C[C@@]12C[C@H](c3ccccc3)N(CC3(O)CCN(c4ccccc4F)CC3)[C@@H]1CCC[C@H](O)[C@@H]2O 585282262 CFHJYNFBNPQDIC-JGWHWLOXSA-N 468.613 3.885 0 40 JHAB COc1cccc(-c2cc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)no2)c1 643554452 UARABVVFQQVRJE-UHFFFAOYSA-N 462.550 3.681 0 40 JHAB CN1CCCCCCCCO[C@@H]2CN(C(=O)COc3ccccn3)C[C@H]2Oc2ccccc2C1=O 643582368 WBJLTLJUEDGIEL-DNQXCXABSA-N 481.593 3.562 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccccc1 916531 CBCZFAPIMQTTRQ-UHFFFAOYSA-N 467.566 3.754 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)c1nnnn1C[C@H]1CCCO1 1224942 INGPIWYTORUJFE-RDGATRHJSA-N 472.593 3.922 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 1289812 SVQJDQLBXCBKAP-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1cccc(Br)c1 2385442 CCDIZFLXRVPLSW-UHFFFAOYSA-N 471.340 3.870 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1OC 2585146 RORFCCJNEADNAS-UHFFFAOYSA-N 463.357 3.993 0 40 JHAB O=C1/C(=C\NNS(=O)(=O)c2ccccc2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 3200235 ODRSDVUPUPDUCS-JXAWBTAJSA-N 487.459 3.716 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1OC 3217955 FJHAPERMGOGNDV-GOSISDBHSA-N 480.586 3.816 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 3235019 MLBJQLXLVNBNDL-AWEZNQCLSA-N 478.332 3.740 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 3395255 WYLJTSMLNXAYDA-UHFFFAOYSA-N 482.953 3.783 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CC[C@@H](C)C2 3409557 NFRLZTSKNQOZPJ-KGLIPLIRSA-N 493.603 3.637 0 40 JHAB CCN(CC)C(=O)[C@H](Cc1ccc(OC)c(OC)c1)[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)O 5022900 FFMMBXSSFMIMBB-WOJBJXKFSA-N 473.566 3.692 0 40 JHAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 6443500 CNNFHAGOWCMKSU-JOCHJYFZSA-N 451.592 3.901 0 40 JHAB COc1ccc(C[C@@H](C(=O)Nc2ccc(I)cc2)[C@@H](C)C(=O)O)cc1 8432460 UNTXCKRKTHFGCQ-SJKOYZFVSA-N 453.276 3.818 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 8586287 GAESXKISQQCEHB-QFIPXVFZSA-N 466.586 3.672 0 40 JHAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sccc4C(N)=O)n3C)cc2C1 8862485 VKQFWFQNPNOHRC-NSHDSACASA-N 461.638 3.950 0 40 JHAB COC(=O)c1c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)sc2c1CCC2 8917174 SJKILDXJZWABJN-UHFFFAOYSA-N 491.978 3.693 0 40 JHAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2 9103945 RWGDHDMDQUUUMJ-INIZCTEOSA-N 453.495 4.000 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O 9117979 SLDVGSYWZWCXNY-HHHXNRCGSA-N 492.576 3.634 0 40 JHAB CCCCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 9414518 AHXAMHFBFIQWCS-FQEVSTJZSA-N 483.586 3.963 0 40 JHAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1N1CCOCC1 9429066 NEPGZADHKFCDQJ-MRXNPFEDSA-N 488.664 3.728 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 9496230 OCTQXRULGFYFQQ-HNNXBMFYSA-N 480.011 3.679 0 40 JHAB O=C(COc1ccccc1)NC(=S)Nc1ccc(Br)cc1I 9601696 NVXMPOBNPNYTKE-UHFFFAOYSA-N 491.148 3.946 0 40 JHAB Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2c(C)c(C)sc2n1 9613190 MJTVXOYQFYJDLQ-UHFFFAOYSA-N 450.611 3.598 0 40 JHAB O=C(COC(=O)c1cccc(Cl)c1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9664519 CTMFUXBZUDGAAI-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB COCCN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)C1=CCCCC1 9683489 AXKFBUCGFRUMTB-HHHXNRCGSA-N 461.562 3.609 0 40 JHAB COc1ccc(CNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 9831352 LMUOEIFWOWBYKZ-UHFFFAOYSA-N 481.556 3.545 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCC2)cc1 9934302 VZRDZQDMGWEZSL-NRFANRHFSA-N 465.506 3.590 0 40 JHAB CC(C)OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1 10128190 DNIALPQMOMJZMM-XVWAWNKYSA-N 474.557 3.833 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c2ccc(F)cc2N1 10662827 KFQAMAPXCCNAAU-SFHVURJKSA-N 452.511 3.850 0 40 JHAB CCOC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11123495 RWQFEJIEJSONJV-UHFFFAOYSA-N 456.973 3.618 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 11617199 ZVARPDPADJCFSH-UHFFFAOYSA-N 489.619 3.654 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1 11907902 ZOJHVFBOIKBNQL-UHFFFAOYSA-N 469.592 3.644 0 40 JHAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)CCC)CCC3)cc1 12180634 HRPHYEGVKMTUDT-UHFFFAOYSA-N 452.598 3.769 0 40 JHAB COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccc(F)cc3)on2)CC1 12481861 ZYBGFXXKHYOPAN-VXKWHMMOSA-N 492.595 3.996 0 40 JHAB biogenic,in-vitro CCN1CCN(c2ccc(NC(=O)CSc3nccn3-c3cccc(OC)c3)cc2)CC1 12507181 WTVTXGZZLPXGAZ-UHFFFAOYSA-N 451.596 3.754 0 40 JHAB COc1ccccc1NC(=O)c1cc(SCC(=O)NC[C@@H]2CCCO2)nc2ccccc12 12633895 UZDKWNRTVPXLNF-INIZCTEOSA-N 451.548 3.883 0 40 JHAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)c2cccnc12 12739083 XBHRUFFBDZHJGU-UHFFFAOYSA-N 494.617 3.807 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 12748949 FPMKMLKIFHVISF-MRXNPFEDSA-N 483.546 3.751 0 40 JHAB CCOC(=O)c1c(NC(=O)Cc2c(Cl)cccc2Cl)sc2c1CCS(=O)(=O)C2 12777119 LQWGEROLUCRGEM-UHFFFAOYSA-N 462.376 3.884 0 40 JHAB O=C(Nc1ccnn1Cc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 12984898 QKTCINBMELQQKA-UHFFFAOYSA-N 458.971 3.624 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H]1CCSc2ccc(Cl)cc21 12996472 WOHFRIXRYIYTHD-IBGZPJMESA-N 467.012 3.636 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 13114568 QETATHFCDNRSRT-UHFFFAOYSA-N 463.559 3.886 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC 13497087 FQVUXVWEAWHPAR-VWLOTQADSA-N 493.608 3.877 0 40 JHAB CCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1 13505544 LVUDCCDXZUPRIP-QFIPXVFZSA-N 468.577 3.736 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)c1 13576361 LBPJEBBRKIEHOV-MOEXGYKKSA-N 465.314 3.997 0 40 JHAB COC(=O)[C@@H](N[C@@H]1c2ccccc2C(=O)N1CCc1ccccc1)c1ccc(OC)c(OC)c1 13942937 XITZHQKPEJJQPR-DQEYMECFSA-N 460.530 3.905 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 14153285 FLQNQRTVRNPTAR-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1 15042414 FALNOQTZBMWDFF-UHFFFAOYSA-N 493.345 3.594 0 40 JHAB COc1cc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)ccc1OC(=O)c1ccco1 15263450 NXUCCWZBTVLCPH-YBEGLDIGSA-N 479.441 3.878 0 40 JHAB CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 15379582 LTKRVJOYDIVRAU-SFHVURJKSA-N 453.568 3.755 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(=O)(=O)c1ccccc1 15945952 XSGOOPGDESYDCQ-UHFFFAOYSA-N 465.575 3.967 0 40 JHAB C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 17758629 OJOOMIFOJVQADK-OAHLLOKOSA-N 499.643 3.686 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2ccc3c(c2)OCCO3)N(C)S(=O)(=O)c2ccccc2)cc1 19936071 HIOWSIXTPKKLAT-QFIPXVFZSA-N 482.558 3.857 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)cc1OC 20005354 QWEONEPFYYKEPR-HXUWFJFHSA-N 474.966 3.886 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20019613 ZVWXPZRAZZFPJA-CQSZACIVSA-N 476.576 3.782 0 40 JHAB COc1ccc(CNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1OC 20459368 QOOGPSYULLEEBJ-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1ccc(-c2nn(CN3CCN([C@H](C)C(=O)NC4CC4)CC3)c(=S)n2-c2ccc(C)cc2)cc1 22809071 OIQZEQIIIOBWKG-OAQYLSRUSA-N 490.677 3.929 0 40 JHAB O[C@@H](COCCOc1ccc(Br)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 26780669 FGWFNIMGNRAOBJ-OAQYLSRUSA-N 483.834 3.677 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](O)c3ccc(C)cc3)c2)cc1 32023890 OUOAYVLDQJKNMI-HSZRJFAPSA-N 454.548 3.658 0 40 JHAB O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2 32127201 VNFPMENJXONDTD-UHFFFAOYSA-N 488.569 3.505 0 40 JHAB CC(C)Cn1c(SCCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccc(Cl)cc2c1=O 32870906 SUZZJEUKRUUUIS-UHFFFAOYSA-N 471.970 3.996 0 40 JHAB Cc1ccc(NC(=O)c2nnc(COC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)s2)cc1 32903380 KSLASBKLECCHDH-MRXNPFEDSA-N 450.520 3.504 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)n1 32954639 KRBRZYUKQXPLAD-INIZCTEOSA-N 472.014 3.959 0 40 JHAB Cc1ccc(Sc2ccc(N3CCC[C@H](C(=O)N4CCN(c5ccccn5)CC4)C3)nn2)cc1 32974804 UBAAMGAUBFPJDR-NRFANRHFSA-N 474.634 3.896 0 40 JHAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccccc3OC)nnc12 33255044 CWJSWMUHLYNZRZ-UHFFFAOYSA-N 457.943 3.847 0 40 JHAB O=C(NC1CCCC1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302386 BMHMHXIGDGBZGY-UHFFFAOYSA-N 454.571 3.921 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1OC 35131977 KSRZEXAMECBZSA-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB Cc1cc(CN2CCN(C(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)CC2)no1 36397553 OFEBPEBNZXIREN-UHFFFAOYSA-N 452.580 3.506 0 40 JHAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccccc1Cl 36569336 SDYIVYWTQYERDZ-WWDZGPRUSA-N 478.014 3.568 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)CC1 38755042 UUDTVOSJSBTNLE-UHFFFAOYSA-N 464.971 3.865 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)COc4c(C)cccc4C)c3)cc(=O)n2o1 41089594 OXUJCZCQBAGSQY-UHFFFAOYSA-N 475.501 3.896 0 40 JHAB CSc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 58156841 IDMHBDXAWQCASF-GOSISDBHSA-N 469.632 3.895 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@@H]2CCN(c3cc(Cl)ccc3C)C2)C(C)C)cc1 62613857 UKPWNXVBLSOOHN-MBSDFSHPSA-N 494.057 3.603 0 40 JHAB COc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)c(OC)c1OC 96118134 NKQAOOUASLBYIM-BUXKBTBVSA-N 463.556 3.519 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102099208 ZQIUMJLZKOEGSC-VISVJLQSSA-N 496.357 3.600 0 40 JHAB COc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 106756641 JEQBHBHSQFIKKM-SXGWCWSVSA-N 469.357 3.515 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222477916 IUUUYAMASTYOFX-MHECFPHRSA-N 472.582 3.813 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)Cc1ccccc1 222600828 QXJHFYGNKYGJCO-UHFFFAOYSA-N 461.436 3.805 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222664210 ZUUNKEIXLTXMLW-INIZCTEOSA-N 491.013 3.572 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223109656 DROHEMVIIZZQMT-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196458 MQHYCWGFXQSEHD-CLJLJLNGSA-N 491.661 3.966 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 223465392 TXZLPNCENBHIQL-LJQANCHMSA-N 454.567 3.733 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 223566005 WQBUAGIPXDSEIF-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(OCC)cc1 223664358 WXBRZNOTTYKVIH-DHIUTWEWSA-N 450.564 3.807 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 223688817 GSWWGDRHBDJXHO-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB C[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 223693140 QBLSRZSYGDPOTO-MRXNPFEDSA-N 453.004 3.987 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)s1 223735009 JWAYYBGPRYEXRV-UHFFFAOYSA-N 450.611 3.844 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 224040800 GIECRHWRYFMYCN-FQEVSTJZSA-N 465.015 3.694 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccccc1 225023515 SISQWUJYFUWTIC-UHFFFAOYSA-N 467.572 3.742 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225097600 JSUDCHCZUONWPZ-XMMPIXPASA-N 487.666 3.875 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)ccc21 225105868 PFWBDJHNQIGXRR-UHFFFAOYSA-N 494.038 3.917 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225509317 SDIBYLUVVYPLCU-HXUWFJFHSA-N 469.607 3.742 0 40 JHAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4(C(=O)OCC)CC4)cc3)ccc21 225866205 ASSPXHLMIKEZJY-UHFFFAOYSA-N 469.563 3.871 0 40 JHAB Cc1nc2cc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc2n1C 225892991 MNXXUEPQOCTPGK-VWLOTQADSA-N 454.530 3.648 0 40 JHAB O=C1CCCC[C@]2(CN(C(=O)c3ccccc3Cn3ccnc3)C[C@H]2c2cc(F)cc(F)c2)N1 257331488 XTBHRXPCYILJDW-JYFHCDHNSA-N 464.516 3.878 0 40 JHAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408642156 DPQYDSKYOKDUCN-GPHNJDIKSA-N 450.922 3.920 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)c(C)c1 408664213 OCJNCHOVJCEVGD-HPVGEICNSA-N 496.563 3.819 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)cc1 408667334 QHHBMTYDTIENMD-UHFFFAOYSA-N 476.327 3.698 0 40 JHAB COc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409250865 OLIBDTPMUQXCHF-IBGZPJMESA-N 452.576 3.984 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1 409356117 FMGJFOJQUHRHTQ-MDWZMJQESA-N 485.997 3.928 0 40 JHAB CN1C(=O)C2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)C[C@@H]1Cc1ccccc1 585262133 VGTVGMPKSGQHRG-DEOSSOPVSA-N 464.581 3.956 0 40 JHAB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccccc4N4CCOCC4)nnc12)OCCO3 877451 AQVNUQVHFKUOER-UHFFFAOYSA-N 491.573 3.530 0 40 JHAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NC[C@H]1CCCO1 920059 IETZAPDANUFXOV-CYBMUJFWSA-N 455.458 3.669 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1 924449 OVILIOVYQNGFCK-UHFFFAOYSA-N 463.494 3.986 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@@H]3C4c5ccccc5C([C@@H](C)O)(c5ccccc54)[C@@H]3C2=O)c1 1049504 FOQLRPRGMFJKOB-OUYDTUSXSA-N 455.510 3.635 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccnc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1339437 SEFWBITZQFMTRQ-AREMUKBSSA-N 498.518 3.645 0 40 JHAB O=C(O)[C@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3 2194855 HWUKWHLMHXNHCG-SGIVJYKVSA-N 486.975 3.598 0 40 JHAB Cc1nn(C)c(C)c1CN(C)C(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1 2777896 QZFIAJLNLGFVDO-UHFFFAOYSA-N 462.314 3.941 0 40 JHAB COc1cccc(NC(=O)[C@H](Cc2cccc(S(=O)(=O)N(C)C)c2)C(=O)c2ccccc2)c1 3418368 WLRVQESMOFEDOQ-HSZRJFAPSA-N 466.559 3.626 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2nc3ccccc3[nH]2)ccc1Cl 6173501 GWRZXKLJZNUYOB-UHFFFAOYSA-N 470.938 3.956 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)cc2c1 6196862 VJOJGIAHJJNDTR-XDHUDOTRSA-N 476.556 3.922 0 40 JHAB CCCc1n[nH]c2c1[C@@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C(=O)OC)=C(N)O2 8568286 CTYCEBGMPCTAQV-RUZDIDTESA-N 478.936 3.584 0 40 JHAB COc1ccc(N2C[C@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)CC2=O)cc1Cl 8605069 ARDPZPLOODNVOT-CYBMUJFWSA-N 459.886 3.945 0 40 JHAB CSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1 8612043 PSRNZNCHUDPNFG-INIZCTEOSA-N 454.017 3.805 0 40 JHAB CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8772055 RCJVJLUYNLFGOS-LNLFQRSKSA-N 478.615 3.566 0 40 JHAB biogenic CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 8916944 QVMZSCUANLRGAE-UHFFFAOYSA-N 470.001 3.628 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1 8995041 VGTJPSXQJRNOLL-AREMUKBSSA-N 492.551 3.785 0 40 JHAB CCn1c(SCc2cc(F)ccc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093009 MHBIOZDNLXKUCT-UHFFFAOYSA-N 465.572 3.517 0 40 JHAB CCCCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 9169583 XHKLMINRCMVECU-JOCHJYFZSA-N 462.502 3.808 0 40 JHAB biogenic CN(Cc1ccccc1N1CCOCC1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 9206365 RGKWPTUIUKWCEB-UHFFFAOYSA-N 483.565 3.735 0 40 JHAB COc1cc2c(cc1NC(=O)CNc1cccc(S(=O)(=O)N(C)C)c1)oc1ccccc12 9221034 CILAWKAKGCVRPS-UHFFFAOYSA-N 453.520 3.896 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3ccccc3c2=O)cc1OC 9376080 GRDGFDNTZJKWCG-HXUWFJFHSA-N 474.542 3.853 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1 9434326 CYBYUGBUOAHEQK-UHFFFAOYSA-N 498.580 3.836 0 40 JHAB COc1ccccc1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 9467062 JFEHPESSYIDAMI-UHFFFAOYSA-N 486.373 3.829 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 9585507 UBGWIQBNLASKLM-RUZDIDTESA-N 475.526 3.972 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Cc1ccccc1 9643336 AEXVHIHRVHNTNX-UHFFFAOYSA-N 464.587 3.870 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(C)oc2C)ccc1N1CCOCC1 9698208 DOIGNDBBUSBMSW-UHFFFAOYSA-N 485.562 3.795 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2F)ccc1C 9704278 ORRKGWJIJUZMMG-UHFFFAOYSA-N 468.503 3.883 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N(C)Cc1ccc2c(c1)OCO2 9712533 MXGRBUMVLHQLRI-UHFFFAOYSA-N 456.495 3.936 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1CCc1ccc(F)cc1 9726812 QVCQEYOHZOYJEL-GOSISDBHSA-N 491.610 3.822 0 40 JHAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9730117 ITRIJEPPJPQLCR-KRWDZBQOSA-N 498.070 3.806 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(-n2cccn2)cc1 9745333 UEYWVFICMLJVIA-UHFFFAOYSA-N 476.514 3.697 0 40 JHAB CCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc21 9834303 BHNFWHSEGLLZLQ-UHFFFAOYSA-N 485.569 3.675 0 40 JHAB COc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 9883488 GTYYAGXPXQEAPK-UHFFFAOYSA-N 488.846 3.630 0 40 JHAB COc1cc(OC)cc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](O)C(=O)O)c1 12351504 RXXDEUBVTXIELB-DNQXCXABSA-N 463.486 3.729 0 40 JHAB CCn1c(Cn2nnc(-c3ccccc3Cl)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12559513 QPRWCRKXJKULFR-UHFFFAOYSA-N 486.001 3.586 0 40 JHAB Cc1cc(SCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)nc2ccccc12 12633697 CSGUJIQSWILAAX-UHFFFAOYSA-N 452.555 3.557 0 40 JHAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2c[nH]c3ccccc23)cc1 12781286 OKVDWBCIERBQKS-OAQYLSRUSA-N 461.543 3.782 0 40 JHAB Cc1nn([C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12872203 HXMSIAVYFQTFPM-OAQYLSRUSA-N 498.649 3.956 0 40 JHAB Cc1nn(Cc2nnc(-c3ccc(Cl)cc3)o2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12908510 SUYSWPYHYBGRIN-UHFFFAOYSA-N 461.931 3.665 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1 13117735 GKASBJADDCOVSK-UHFFFAOYSA-N 482.514 3.624 0 40 JHAB COc1ccc([C@H]2C[C@H](C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ON2C)cc1 13395895 CPCZLSRZNXYNDF-RTBURBONSA-N 484.906 3.788 0 40 JHAB Cc1cc2cc(CN(CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498947 NEBPXTQQCIDEHN-QHCPKHFHSA-N 452.603 3.828 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(C)cc1 13511718 WSIHMLWVHDDKMD-UHFFFAOYSA-N 450.539 3.941 0 40 JHAB COc1ccc(C(=O)c2oc3cc(NC(=O)Cn4nnc5ccccc5c4=O)ccc3c2C)cc1 13552340 MJAYNTFKPAJVDR-UHFFFAOYSA-N 468.469 3.724 0 40 JHAB biogenic Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccccc2)c(C)c1 13778988 YGONRLGRJSZDIZ-WSOYEBOPSA-N 464.525 3.821 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)n1 13891583 XQQODJUKGNBRFL-HNNXBMFYSA-N 460.943 3.954 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1 15511498 PANCGIAUWIRBOX-UHFFFAOYSA-N 470.469 3.827 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC[C@@H]2CCCO2)c2ccccc23)cc1 15943858 KVDJTPACMCHQCA-KRWDZBQOSA-N 451.552 3.825 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 16219316 MGKBYHNZZRUVMH-UHFFFAOYSA-N 458.547 3.868 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 16293293 ZNBFPZLQAKANFF-UHFFFAOYSA-N 479.602 3.519 0 40 JHAB COc1ccccc1N(CC(=O)NCC(F)(F)F)S(=O)(=O)c1ccccc1C(F)(F)F 16695087 XLGRTQUMCKSLDT-UHFFFAOYSA-N 470.391 3.588 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)CC2)cc1 18212461 TYVPBCCDDPYIMR-SFHVURJKSA-N 456.608 3.852 0 40 JHAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2ccccn2)CC1 18219798 CEZFLGCYJJBYFT-HHHXNRCGSA-N 465.557 3.765 0 40 JHAB CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccccc3Cl)CC2)cc1 19831108 WOBVCXQMHIIBJN-UHFFFAOYSA-N 487.044 3.782 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1 20082153 PPOWIEMQIPWNOB-HSZRJFAPSA-N 475.572 3.629 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1 22231274 HHCLXTLXHPDHAV-UHFFFAOYSA-N 497.592 3.520 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C 22467323 RLUNWWRJJOVMRG-CQSZACIVSA-N 490.559 3.709 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)CC1 22627000 ITVVQYYKGPTGMY-HNNXBMFYSA-N 470.382 3.975 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)CCc1c(C)nc(SCc2ccccc2)[nH]c1=O)N(C)C 23185215 PZFKAYYWXIDOSY-JOCHJYFZSA-N 480.634 3.731 0 40 JHAB CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 23908858 QWQCBPBKJCIYOX-RUZDIDTESA-N 465.937 3.798 0 40 JHAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 24878165 YYSHFTCZAPHFBZ-UHFFFAOYSA-N 498.052 3.556 0 40 JHAB CCOc1ccc(N[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 28625832 HTXMNDKMASCXNR-HSZRJFAPSA-N 484.578 3.958 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)nn1-c1ccccc1C(F)(F)F 32744826 UMLNRIXFHIHKBQ-UHFFFAOYSA-N 471.483 3.564 0 40 JHAB CCC(=O)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 32745331 RPHLLVUIPGAVPE-QZTJIDSGSA-N 458.580 3.963 0 40 JHAB COc1ccc(-c2nc(Cn3c(=O)c4c(ncn4CC(C)C)n(CC(C)C)c3=O)cs2)cc1OC 32865472 DTQMVPLCMRBFNJ-UHFFFAOYSA-N 497.621 3.861 0 40 JHAB Cc1cc(F)ccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1 33087692 JTXRMFPCCDZOIZ-UHFFFAOYSA-N 489.594 3.742 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 35268750 XKHJXZGBMQWGMT-QGZVFWFLSA-N 462.984 3.959 0 40 JHAB Cn1cc(C(=O)N2CCCC2)c(O)c1-c1nc2cc(NC(=O)COc3ccccc3)ccc2n1C 36370087 WOMKMTYSWTXRHF-UHFFFAOYSA-N 473.533 3.538 0 40 JHAB biogenic O=C(NC(=S)N1CCC[C@@H](c2cccnc2)C1)c1ccccc1I 39328389 VPBZBXODEKPGIW-CQSZACIVSA-N 451.333 3.581 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2 40400138 BVEVICFKPVRPMC-ZDUSSCGKSA-N 453.886 3.548 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 44839961 GMVUAGFESPUGEW-OAQYLSRUSA-N 476.595 3.874 0 40 JHAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)NCCc1c[nH]c2ccccc12 49543924 YVNDFGBZHAOICY-UHFFFAOYSA-N 451.324 3.513 0 40 JHAB CCCCn1c(CN2CCC[C@@H]2c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 58176609 JMQRTIKUMOOBKY-OAQYLSRUSA-N 472.611 3.838 0 40 JHAB CC(C)Cc1noc(CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)n1 62581507 LXYRHULRTJXMFY-FQEVSTJZSA-N 479.606 3.901 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c(OC)c1 64985996 HXJNUHIAYLESHU-XMMPIXPASA-N 482.558 3.916 0 40 JHAB C[C@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@H](Cc1ccccc1)CN1CCCCC1 65626736 NHBODSOCYKHPEK-FUHWJXTLSA-N 478.456 3.842 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67197313 ZVBDCXZMKWSAOR-UHFFFAOYSA-N 488.729 3.621 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Br)c2=O)c1 67217902 HKVIJJHRHBIRDV-UHFFFAOYSA-N 470.348 3.924 0 40 JHAB CCn1cc(C(=O)Nc2cccc(C)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338222 FUDRVLVGRAJEDQ-UHFFFAOYSA-N 481.622 3.591 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)c1 67673541 GLMWTNGIFVVGKZ-UHFFFAOYSA-N 499.976 3.972 0 40 JHAB Cc1ccc(C(=O)NCCCCCCNCCCCCCNC(=O)c2ccc(C)nc2)cn1 95115819 HCAZHCFKWPNGOC-UHFFFAOYSA-N 453.631 3.964 0 40 JHAB O=C(OCc1ccccc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 97133672 VBLGWRPHTCJJFD-GIVPXCGWSA-N 457.548 3.523 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2ccccc21 100873308 IAJVDKVAOJDJPS-VHXPQNKSSA-N 473.620 3.655 0 40 JHAB O=C(c1ccc(Br)cc1)N(CCO)CCCN1C(=O)c2cccc3cccc(c23)C1=O 104384566 TXDHEADGDPIFAT-UHFFFAOYSA-N 481.346 3.723 0 40 JHAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 170591377 KYAWFPFVPGVLAR-SDHOMARFSA-N 473.504 3.713 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)ccc21 225039102 XMLLXCCXUFBMKC-UHFFFAOYSA-N 465.984 3.680 0 40 JHAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 225067148 HFYSGWOQRKGPDP-KRWDZBQOSA-N 494.373 3.656 0 40 JHAB COc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225160160 UOMFPWQFWFJWRT-PGMHBOJBSA-N 482.558 3.740 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225211350 LMJOEHPCGYGTQL-TZRRMPRUSA-N 497.611 3.723 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@@H]3C)CC2)cc1 226074709 BRBJSJZGBUGARD-HNNXBMFYSA-N 493.423 3.836 0 40 JHAB CCOC(=O)C[C@H](NC(=O)[C@H]1CCCC[C@H]1C(=O)OCC(F)(F)F)c1ccc(OC)cc1 245235630 MLNVPPKKXPKQQD-KSZLIROESA-N 459.461 3.718 0 40 JHAB O=C(CCn1nc(O)ccc1=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257223266 DWPFSYOTCUBHRB-HXUWFJFHSA-N 472.467 3.707 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257289604 PZKCWQUADCGTIZ-NRFANRHFSA-N 473.573 3.567 0 40 JHAB CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1 260897360 IKHILMKCDXCCTN-QFIPXVFZSA-N 496.585 3.545 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3)c(Cl)c2)cc1 408636895 VSOFCPWPPHPHKF-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB 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)cc1 408640871 KBFGLBYAPHKREY-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1=O 408643793 RWJSJRUGSNXQOR-GNRVTEMESA-N 460.530 3.881 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408662036 MTRGDVPKOKDDCS-REIWIRAVSA-N 494.931 3.846 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(C)ccc4C)c3)C(=O)[C@@H]21 408670628 XKDUQLMSQDBECB-GONLTWLXSA-N 458.514 3.801 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 408703949 WSHNDSQURKNKOY-UHFFFAOYSA-N 492.041 3.794 0 40 JHAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)NCc1ccccc1 409151116 GIJALPJWWHWVHH-NRFANRHFSA-N 491.975 3.705 0 40 JHAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)c1 409389758 IVUQEJZHXJGAPT-UHFFFAOYSA-N 452.532 3.694 0 40 JHAB CCN(CCO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)C)CCOCCO2 643580488 URKSMIGYJGHMMB-UHFFFAOYSA-N 468.638 3.989 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)Nc1ccccc1)CC2 1549174846 SGDJKCJJYCUSAD-HSZRJFAPSA-N 460.578 3.933 0 40 JHAB Cc1ccc(CSCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 687786 DDFYAFXVSKTMKB-UHFFFAOYSA-N 467.664 3.998 0 40 JHAB O=C(CN(C(=O)CSc1nnc(COc2ccccc2)o1)C1CCCC1)NC1CCCCC1 919929 KULLESZQGIXSIR-UHFFFAOYSA-N 472.611 3.961 0 40 JHAB CCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccc(OC)c3)N12 2181273 OLZASYQVHPLMIC-OAQYLSRUSA-N 462.506 3.560 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 2654879 WUBCMBMFTVWOHE-IBGZPJMESA-N 487.603 3.542 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cccc(C)c1 2691467 GWPBJVQANOTPCQ-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(=O)n(Cc2ccccc2)n1 3349476 WPMLKGHECRKORS-UHFFFAOYSA-N 453.524 3.827 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2F)S(=O)(=O)c2ccccc2)cc1 3398667 YMYLZDMBQVTNCN-UHFFFAOYSA-N 450.438 3.947 0 40 JHAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1 3491917 WRVSOSUUNCKTAF-UHFFFAOYSA-N 458.543 3.583 0 40 JHAB O=c1c2c3n(c(SCc4cc(=O)n5ccsc5n4)nc-2nn1-c1ccccc1)CCCCC3 3542857 CNQHFDQBJQDHGO-UHFFFAOYSA-N 476.587 3.622 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@H](C)C(=O)NCCC(C)C)cc1 6134054 RLZUXQBJGIGSMS-QGZVFWFLSA-N 484.988 3.586 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 6193117 MOVNIZNOTZISPM-NRFANRHFSA-N 458.672 3.732 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccccc1 6193382 CDUFPPBBYPFNDT-UHFFFAOYSA-N 480.634 3.518 0 40 JHAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2)cc1C 8686402 MADXESLRZDMEKU-IBGZPJMESA-N 455.605 3.552 0 40 JHAB Cc1ccccc1OCc1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1 8721101 GUHMKUPJPRRRHG-KRWDZBQOSA-N 453.568 3.648 0 40 JHAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccccc1C(=O)NC1CCCC1 8747646 VZPYIHQQKHWVQR-RUZDIDTESA-N 490.604 3.578 0 40 JHAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc4c(c3)OCO4)cs2)cc1 8851583 KLVZUEMLXLNMMX-UHFFFAOYSA-N 457.533 3.792 0 40 JHAB Nc1c(N(CCC2=CCCCC2)CC(=O)Nc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1 8988272 NNYZLSNAWKOENB-UHFFFAOYSA-N 473.577 3.503 0 40 JHAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1S[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 9217696 URHMPJGJHFUQTP-MWTRTKDXSA-N 480.615 3.990 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(F)cc2)cc1Br 9237776 IEZJALRVJYEUOE-DLBZAZTESA-N 478.347 3.895 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NCc1c(F)cccc1F)c1ccc2c(c1)OCO2 9300904 PZPGYGKCJHCPRD-LBPRGKRZSA-N 457.458 3.749 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H](C)c3ccc(F)cc3)c2)cc1 9378531 AFEMDHDWORJJJR-INIZCTEOSA-N 486.521 3.669 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)ccc4n3C)cc2)C1 9404991 BWOLRPDUPXKDDP-GHEHLFKRSA-N 461.584 3.787 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 9463697 VDZOZRXJXFWGMB-UHFFFAOYSA-N 496.416 3.925 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1 9518572 RMBAFBIRJZGFOG-UHFFFAOYSA-N 468.535 3.757 0 40 JHAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1 9587315 WWGQJULYARVPOT-UHFFFAOYSA-N 493.475 3.535 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 9603681 ISSIPRGKFDCKQS-SANMLTNESA-N 488.569 3.857 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1 9742353 CCMLVLFKZNBJIV-FQEVSTJZSA-N 456.612 3.952 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1Cl 9761674 ZMFQGXPESOSHPG-UHFFFAOYSA-N 483.329 3.792 0 40 JHAB O=C(Nc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1)C1CC1 11181220 LJILQVZQFYLERE-UHFFFAOYSA-N 469.588 3.847 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2cc(-c3cccs3)nc3c2cnn3CC)CC1 11302426 CHOUFMJDENCIBO-HNNXBMFYSA-N 484.578 3.527 0 40 JHAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCC2 12129643 IQXBCNWVEFGCRC-UHFFFAOYSA-N 453.930 3.771 0 40 JHAB COc1ccc(N2C[C@H](NC(=O)NCc3ccc4[nH]c5c(c4c3)CCCC5)CC2=O)cc1OC 12180304 REXHDTBGRFNVSF-QGZVFWFLSA-N 462.550 3.669 0 40 JHAB COc1ccc(-n2nnc(C(=O)OCc3nc(-c4cccc(OC)c4OC)oc3C)c2C)cc1 12415655 AQPDQNWUWFCJMO-UHFFFAOYSA-N 464.478 3.922 0 40 JHAB O[C@H](COc1ccc(Br)cc1Br)CN1CCN(c2ccccc2)CC1 12420367 IIDVNTWRZLFZCB-KRWDZBQOSA-N 470.205 3.774 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1 12472997 ZFVSWEGJOAYWIK-IBGZPJMESA-N 483.569 3.575 0 40 JHAB COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 12552487 JFKFAIYDLBHXNF-UHFFFAOYSA-N 496.618 3.761 0 40 JHAB NS(=O)(=O)c1ccc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 12681872 HXEVILCISZFGHP-UHFFFAOYSA-N 455.565 3.580 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12711136 AHFDJYBTLHQISK-HOYKHHGWSA-N 458.566 3.701 0 40 JHAB C[C@@H](NC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccccc1Br 12856673 LWWPMBAFNWQCHR-OAHLLOKOSA-N 463.351 3.615 0 40 JHAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)on2)cc1 12857888 KWNUQVJRZKZXLQ-UHFFFAOYSA-N 481.496 3.876 0 40 JHAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 12900700 WQZHIGXZTAANTL-UHFFFAOYSA-N 471.341 3.689 0 40 JHAB COc1ccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)cc1S(=O)(=O)N(C)C 12930168 RLFCCUWMGJATBT-UHFFFAOYSA-N 466.519 3.644 0 40 JHAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13028642 LTMSWDQZFWASQD-AREMUKBSSA-N 477.609 3.659 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(C(=O)c3ccccc3)CC2)sc2c1CCCC2 13038641 ICLFXWLXTDGICJ-QGZVFWFLSA-N 469.607 3.589 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)NCc2ccco2)c(F)c1 13038897 GEXUFAQWITZHAJ-UHFFFAOYSA-N 456.495 3.931 0 40 JHAB COC(=O)c1sc(NC(=O)CSC2=Nc3ccccc3[C@H]3CC=NN23)c(C(=O)OC)c1C 13072370 IYVVEQXANVWCFN-CQSZACIVSA-N 472.548 3.735 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@@H]1OC(=O)c2ccccc21 13109864 JBAGRLBDORYDMM-NRFANRHFSA-N 458.536 3.500 0 40 JHAB O=C(c1ccco1)N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C2CCCCC2)CC1 13503751 UGAOYHIQZOGKEF-OAQYLSRUSA-N 454.962 3.972 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13507244 MJAXTYANWXTVRL-DEOSSOPVSA-N 460.534 3.546 0 40 JHAB O=S(=O)(Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 13985720 NJJLGXXDDPIEAI-UHFFFAOYSA-N 458.348 3.990 0 40 JHAB Cc1ccc(Cn2cc(C(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C)cc3)n2)cc1 14170588 WUYMBMXYONXNQD-UHFFFAOYSA-N 452.562 3.968 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14595254 VOMIJLPTJZHKKT-UHFFFAOYSA-N 496.969 3.571 0 40 JHAB O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)NCc1ccc(F)cc1 15390715 DDBOGGQYMPHYLM-UHFFFAOYSA-N 488.519 3.625 0 40 JHAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C 15859255 IWSRJWRJVCSRNZ-UHFFFAOYSA-N 482.997 3.723 0 40 JHAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 16066469 CRJCYKHJIQMZJD-CQSZACIVSA-N 489.808 3.731 0 40 JHAB CC(=O)c1ccc(-c2ccc(/C=c3\sc4nc([C@H]5COc6ccccc6O5)nn4c3=O)o2)cc1 16742007 HGRMYGCZCFIVNI-ZUVVCWCJSA-N 471.494 3.674 0 40 JHAB CN(Cc1cccc(Cl)c1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 17916888 RRLYELLPJNCJQK-UHFFFAOYSA-N 499.416 3.824 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)c1 20411667 IFXBKZDEBHPWIL-UHFFFAOYSA-N 475.545 3.684 0 40 JHAB CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(Cl)cc2)s1 20486739 LUGFKKVPTJGEEY-UHFFFAOYSA-N 466.972 3.733 0 40 JHAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 20489652 UDDNHQNCVJNJKB-OAHLLOKOSA-N 450.582 3.608 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1Cl 22624019 AINHLHNYFNKKRF-UHFFFAOYSA-N 472.910 3.571 0 40 JHAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3)cc2)CC1 22746706 DOYSTLOWALXTSO-UHFFFAOYSA-N 488.613 3.849 0 40 JHAB C[C@H]1C[C@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 23188371 URMYENAACBXCMH-SMDDNHRTSA-N 456.351 3.505 0 40 JHAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 24365827 CODYGBODGKQOGC-UHFFFAOYSA-N 458.971 3.690 0 40 JHAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 24752240 XOHJKSZFOFNADD-AWEZNQCLSA-N 458.367 3.535 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1cc(C2CC2)nn1-c1ccccc1 24778278 WEMVWYSZQASTKC-UHFFFAOYSA-N 475.574 3.573 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 26115049 BOBPOQYLMJHQJX-MRXNPFEDSA-N 475.636 3.974 0 40 JHAB COc1cc(Br)c(CCNC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1OC 27158331 PERMFHAELBOEIV-KRWDZBQOSA-N 493.373 3.817 0 40 JHAB O=C(c1cc(Br)ccc1F)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 27286501 MWBZSFLIDAABQT-AWEZNQCLSA-N 460.303 3.646 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC2(N(C)C)CCCCC2)c1 27391396 LAKQFROUDKPNRX-UHFFFAOYSA-N 459.612 3.799 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1C 32640300 IDPDSQBANROMQX-RBUKOAKNSA-N 464.012 3.670 0 40 JHAB Cc1cc(NC(=O)[C@H](SCc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)no1 32854099 BUXCLCRETPNAGM-JOCHJYFZSA-N 487.603 3.617 0 40 JHAB CCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@]12O 35361182 GUUQBVHAKHDDDB-DFQSHTHSSA-N 459.627 3.569 0 40 JHAB biogenic CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 36321430 IVWSQRRUHRPJEM-UHFFFAOYSA-N 467.547 3.581 0 40 JHAB COc1ccc([C@@H](CN2CCOCC2)NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 48361939 YTDFNZWZPJORMT-RRPNLBNLSA-N 487.600 3.746 0 40 JHAB CCn1cc(C(=O)Nc2ccc(F)c(C)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338313 DOUXGQCSLYACGS-UHFFFAOYSA-N 499.612 3.731 0 40 JHAB COc1ccccc1C(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1 67896574 OHIWMWZIUMHWBZ-RCZVLFRGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro Cc1ccc(OCc2nc(CC(=O)N3CCN(C(=O)NC4CCCCC4)CC3)cs2)cc1 69982150 RRKGURMVQWBINN-UHFFFAOYSA-N 456.612 3.760 0 40 JHAB COc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(C(F)(F)F)c4)CC3)ncn2)cc1 70637648 UNCNMJFRXKGDLD-UHFFFAOYSA-N 496.486 3.821 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Cc3ccccc3)n2N)cc1 89444081 NOIJISQQDYMFKD-UHFFFAOYSA-N 459.575 3.913 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3C)CC2)c(C)c1 95950312 JMWFEWJYDSYOHY-UHFFFAOYSA-N 450.004 3.519 0 40 JHAB O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 100664172 FDJGPBBZRXGNHB-IQOSAITKSA-N 461.901 3.937 0 40 JHAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCCN(CCc4ccncc4)CC3)c2c1 101674683 TWFNKVMERIIJRZ-DEOSSOPVSA-N 463.582 3.534 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCc2cc(Br)ccc21 109236247 ZDZRYYRQYZQRBQ-OAHLLOKOSA-N 467.360 3.578 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(OC)cc2)cc1 138894222 OPGGXKYYVCLJBP-UHFFFAOYSA-N 461.470 3.898 0 40 JHAB COC(=O)c1cn(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c2ccccc12 222599975 YEDGKZWORGXNIG-UHFFFAOYSA-N 478.954 3.977 0 40 JHAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223243470 YKAJVFGESYLIRR-YADHBBJMSA-N 450.564 3.964 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223761403 BFTZDTHOBVKNIW-SFHVURJKSA-N 494.057 3.783 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224153638 DABOLPSFESUKMM-IBGZPJMESA-N 494.057 3.604 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224799868 UTDYPMGCTBRTBA-QHCPKHFHSA-N 490.069 3.794 0 40 JHAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(C)c(C)c1 224978732 GIYWYJZWFZHPSX-QHCPKHFHSA-N 474.623 3.533 0 40 JHAB CC(C)Sc1nnc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)s1 225109179 DKOUWKNHWNAAJX-UHFFFAOYSA-N 455.414 3.750 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225277327 LJBZHLUHRNTWAN-HSZRJFAPSA-N 491.629 3.560 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)cc1NC(=O)C(C)C 225814892 IBFPPINHBBITHL-UHFFFAOYSA-N 475.636 3.604 0 40 JHAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 247715245 MVZUIMZDNCSXOB-NAVOZUGXSA-N 495.926 3.815 0 40 JHAB COc1ccc([C@H]2CN(C(=O)C3(Cc4ccccc4F)CCN(C(C)=O)CC3)CCN2C)cc1 257303904 SJGITDSBLLUREX-RUZDIDTESA-N 467.585 3.521 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)NC1CCCCC1 408609150 LVEWTWUGZCLWFT-LJQANCHMSA-N 489.613 3.553 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)cc1 408615051 LHIPDCUWVZMEHY-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408641146 KSGKTUGJUZNHGQ-MAODMQOUSA-N 462.477 3.548 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 408646935 RLZIWKREZRMWCH-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2OC)cc1 408647584 SOIYMHWBUSKNCO-UHFFFAOYSA-N 476.913 3.816 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408654378 GLADTQMTHDBJOR-LQOLNCQKSA-N 498.885 3.672 0 40 JHAB Cc1ccc(-c2nnc(CN(C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 408714398 PYLLQVOMIWWSDX-IBGZPJMESA-N 474.970 3.510 0 40 JHAB COC(=O)C(=Cc1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC 409073613 QOHXZDRSJKQHKY-UHFFFAOYSA-N 489.727 3.600 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 409131552 JJSFNSXTUGQDBS-ZDUSSCGKSA-N 472.394 3.926 0 40 JHAB Cc1sc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)nc1-c1ccccc1 409167623 IXMHHMCPJVAYBD-UHFFFAOYSA-N 478.603 3.908 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2nccs2)n1C 409348657 RSUPWPRBNRKQJT-SECBINFHSA-N 471.395 3.800 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C)ccc2OC)C1 409391333 NEUSRXHKDXAZOA-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB Cc1cc(=O)c(C(=O)N(C)C2CCN(CCc3ccccn3)CC2)nn1-c1cccc(C(F)(F)F)c1 500011446 BGEMXWSIKMSMJU-UHFFFAOYSA-N 499.537 3.734 0 40 JHAB Cc1cnc(Nc2cccc(CC3CCN(Cc4ccnc(N5CCOCC5)n4)CC3)n2)s1 585263482 MPEWZJWUQNRYQS-UHFFFAOYSA-N 465.627 3.671 0 40 JHAB COc1cc2c(cc1OC)[C@H](NC(=O)CN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]13)CC2 604419227 PXQNVBYZLBRISQ-QFQXNSOFSA-N 483.524 3.622 0 40 JHAB biogenic O=C(CCCn1ccnc1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643566445 SFECCXNNZGEMMX-UHFFFAOYSA-N 452.599 3.584 0 40 JHAB Nc1ccc(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)cn1 643571728 RUAMHIBNPXHVIJ-QFIPXVFZSA-N 492.620 3.770 0 40 JHAB CC(C)CCN1CCOCCOc2ccc(C(=O)NCCN(C)C)cc2Cc2cccc(c2)C1 643580824 WELJDNMGRRACMT-UHFFFAOYSA-N 467.654 3.826 0 40 JHAB COc1ncc(-c2ccn3nc(N)nc3c2)cc1C(=O)N[C@@H](C)c1ccccc1OC(F)(F)F 1775937492 PRNFQCKAJOAASO-LBPRGKRZSA-N 472.427 3.772 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H]1C[C@@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056225969 GTKJMBFCFQPDIB-IRLDBZIGSA-N 452.448 3.521 0 40 JHAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 879817 JGQIVLGBGSWODU-OAQYLSRUSA-N 455.555 3.732 0 40 JHAB CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 880943 KVTMCBUZALEHCN-UHFFFAOYSA-N 493.614 3.765 0 40 JHAB O=C(CCn1c(=O)oc2cc(Br)ccc21)n1c(=O)oc2cc(Br)ccc21 1067897 RMXUCRYSDFUBOG-UHFFFAOYSA-N 482.084 3.758 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339313 FESASYFGIDXMBD-VWLOTQADSA-N 485.500 3.717 0 40 JHAB COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 2411880 QHXNSQXLFKFISF-UHFFFAOYSA-N 488.525 3.785 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3322155 YQHMBYMYZGJFCX-UHFFFAOYSA-N 457.515 3.773 0 40 JHAB COC[C@@H](C)n1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc2ccccc2c1=O 3396419 LNKJKTFWXRELRW-GFCCVEGCSA-N 475.592 3.800 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 3526135 NHLXTQGGPVUUNE-DEOSSOPVSA-N 480.498 3.720 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OC[C@@H]2CCCO2)cc1 4647231 RFCJYCSOTDFIKE-SFHVURJKSA-N 459.549 3.754 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 6014848 AVXFEHGUCTWEDR-UHFFFAOYSA-N 496.566 3.912 0 40 JHAB CCCCC(=O)N[C@](Nc1sc2c(c1C(=O)OC)CCCC2)(C(=O)OCC)C(F)(F)F 8742625 HDBUGKAMRYYGSF-IBGZPJMESA-N 464.506 3.954 0 40 JHAB COc1ccc2nc(S[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)[nH]c2c1 8759643 FJVRIAHCKWOPBC-HNNXBMFYSA-N 474.608 3.865 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(-c3cc(C)c(C)cc3O)[nH]n2)sc2c1CCCC2 8845335 NRTSBYCJUYGRLI-UHFFFAOYSA-N 468.579 3.968 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)cc1 8879583 NNLGMXALIQJBKL-UHFFFAOYSA-N 461.547 3.644 0 40 JHAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1 9110207 BBAQDQYCRBVWSK-GOSISDBHSA-N 473.577 3.748 0 40 JHAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)[C@H](CCSC)N1C(=O)c3ccccc3C1=O)CC2 9130497 WTMGIUJLLWUJMM-QRWLVFNGSA-N 468.575 3.567 0 40 JHAB biogenic CCOC(=O)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 9206819 XVHVVOPXDTWZHP-CQSZACIVSA-N 468.579 3.819 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)ccn3n2)cc1 9321178 UVBLUWBECNOESS-UHFFFAOYSA-N 467.323 3.963 0 40 JHAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 9378364 BNANRTXCKKDLCD-FQEVSTJZSA-N 466.607 3.857 0 40 JHAB CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1 9413360 KLZVUPPHGWUGSA-UHFFFAOYSA-N 454.577 3.601 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C(=S)N2Cc2ccco2)cc1 9428646 WOZRZAOTPHKRRA-QFIPXVFZSA-N 491.569 3.635 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccccc1Br 9491991 NGPUUPDDTLWISK-UHFFFAOYSA-N 491.429 3.679 0 40 JHAB CCNC(=O)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 9596483 MGMCONWAWSAGEQ-UHFFFAOYSA-N 464.378 3.586 0 40 JHAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc2c(c1)OCO2 9867527 IXMYJCNUXMODIN-UHFFFAOYSA-N 487.559 3.615 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc(C(=O)OC)c1 10372310 IKFRGMPQGOMFPF-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB COc1cccc(-n2c(SCC(=O)NCc3ccccc3Cl)nc3c(c2=O)SCC3)c1 12140653 ALJSIDWKHJMTJY-UHFFFAOYSA-N 474.007 3.951 0 40 JHAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)CC1 12414388 JGHUDRAWNXSCFR-UHFFFAOYSA-N 453.608 3.914 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(-c2nc(-c3ccccc3)cs2)n1 12441765 GNLKLIMYSCRJAJ-UHFFFAOYSA-N 467.576 3.807 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1 12557031 KIDDWNUQVHETQZ-UHFFFAOYSA-N 450.554 3.833 0 40 JHAB O=C(CCCSc1nnc(COc2ccccc2F)n1-c1ccccc1)N1CCOCC1 12606428 WERLGKSKWHFQKZ-UHFFFAOYSA-N 456.543 3.717 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12710865 ORLCXCSBCPQJMD-HOYKHHGWSA-N 458.566 3.701 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(OCC(F)(F)F)cc2)C(C)C)cc1 12731405 DKVNVQURBSGCPS-LJQANCHMSA-N 458.502 3.555 0 40 JHAB CCc1nn2c(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)nc2s1 12786820 AHPLDMCCFZMHAZ-MRXNPFEDSA-N 472.571 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O 12790947 XMTQHRNDMILLHB-QHCPKHFHSA-N 483.590 3.773 0 40 JHAB CCCOc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 12919738 GEWAXRXLUOWTII-GXDHUFHOSA-N 472.607 3.988 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COC(=O)COc1ccc(F)cc1Cl 12980061 OPZSOGMIZAHBGA-UHFFFAOYSA-N 476.810 3.517 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1 13031850 FIIFWKKBYHIRJZ-RBUKOAKNSA-N 461.603 3.523 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)no1 13502511 KWSYWMIXNHQMRQ-BKMJKUGQSA-N 496.608 3.900 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(Cl)c(C(=O)OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712667 DGMVBQFDXBUIJB-KRWDZBQOSA-N 459.351 3.963 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)N[C@@H](Cc3ccccc3)C1=O)CC2 14241712 ZNYUEEITDACMDS-OZXSUGGESA-N 471.557 3.772 0 40 JHAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c2c(C)noc2n1 14285197 YVEULFOMEGIHDE-UHFFFAOYSA-N 450.520 3.913 0 40 JHAB CCCCN(C(=O)COc1ccc2oc3c(c2c1)CCCC3)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720201 ZSTMXCTVVRWSOJ-UHFFFAOYSA-N 482.581 3.612 0 40 JHAB Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N1CCN(c3cccc(C(F)(F)F)c3)CC1)C2 14742746 AISXWRFVCMTZGL-HXUWFJFHSA-N 475.559 3.745 0 40 JHAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCCCN3CCOCC3)c3cccs3)n2)cc1 15441370 MEWYRCZWZHWTPZ-FQEVSTJZSA-N 487.651 3.604 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1 20016393 SKKAMOLDEGAAFI-NSHDSACASA-N 482.967 3.655 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20019617 ZVWXPZRAZZFPJA-AWEZNQCLSA-N 476.576 3.782 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20038885 WQLLQYVHPCNJMY-UUOWRZLLSA-N 466.559 3.919 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccnc4)CC3)c(=O)[nH]c2cc1C 20083739 FPEFLRFTXWTLGM-AREMUKBSSA-N 498.635 3.549 0 40 JHAB C[C@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)N1CCc2ccccc2C1 20983298 OFMGFIOIZCPNBE-ZDUSSCGKSA-N 452.732 3.998 0 40 JHAB CC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1nc(CN2CCOCC2)nc2ccccc12 22188598 RVOSGGOXTXVPRC-QGZVFWFLSA-N 450.564 3.784 0 40 JHAB COc1cc(OC)cc([C@H](NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2nccn2C)c1 22470116 DYHVEEAMGQTQOF-QHCPKHFHSA-N 496.995 3.849 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1 22996886 HRFYOFMGYVPIPU-UHFFFAOYSA-N 456.395 3.860 0 40 JHAB COc1ccccc1OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 25460755 VCQJYTVQXREJHS-GFCCVEGCSA-N 460.371 3.526 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1C(=O)N1CCOCC1 26117126 DWXHBGUUDSOVPK-UHFFFAOYSA-N 461.392 3.989 0 40 JHAB O=C(NC[C@@H]1CCCO1)Nc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 27979697 MXEWYMUNQZDPDD-AVRDEDQJSA-N 468.529 3.617 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3cccnc3)C[C@H]2C(C)C)cc1 30881210 MFCWWKXSXGXPQQ-HWBMXIPRSA-N 485.650 3.930 0 40 JHAB biogenic,in-vitro COc1ccc(CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1OC 33019685 SKVMUMBUIKPHOG-UHFFFAOYSA-N 462.955 3.969 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3cccc(F)c3)C2=O)o1 34835255 XCZSMZIMQRATQY-UNOMPAQXSA-N 450.422 3.877 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC[C@H](C(=O)OCC)C2)sc2c1CC[C@@H](C)C2 35529692 SBDAJXJFPZMLAY-PMPSAXMXSA-N 450.601 3.652 0 40 JHAB CCN(CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)Cc1nc2ccccc2c(=O)[nH]1 36386265 ALQCANVOYAIFCN-UHFFFAOYSA-N 490.585 3.811 0 40 JHAB Cc1ccc(NS(=O)(=O)CCNC(=O)c2ccccc2OCCOc2ccccc2)cc1F 40109003 TYMFTBKVYPESIK-UHFFFAOYSA-N 472.538 3.764 0 40 JHAB COc1cc(CN(C)CCS(=O)(=O)c2ccc(Br)cc2)ccc1OC(F)F 57893838 SRKNSEGRHDODAJ-UHFFFAOYSA-N 464.328 3.965 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccccc1N(C)Cc1ccccc1)n2CC 58143914 BXYBQXQHKQIJSL-UHFFFAOYSA-N 460.582 3.955 0 40 JHAB C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 72232565 FYGVDHZJKMCNOS-SFHVURJKSA-N 481.622 3.809 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 100399159 TUZCWSSTLFAZAL-QWAURFOWSA-N 490.556 3.969 0 40 JHAB COc1cc(OC)c([C@@H]2CCN(C)C[C@@H]2OC(C)=O)c(O)c1C(=O)CC(=O)c1ccccc1Cl 100464527 UHNKFJPOIBHQEC-ZHRRBRCNSA-N 489.952 3.869 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102766420 CPFPTKVDOSSGQS-PQNGQFLHSA-N 478.476 3.903 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)O 107617963 FZAVUOJAALHOGA-LZYBPNLTSA-N 495.893 3.818 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)c(C)c2)cc1 108927320 MUSPOMRPQIDAPM-UHFFFAOYSA-N 497.592 3.971 0 40 JHAB CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(I)cc2)ccc1Cl 109495988 FXVBLZGLKHMRBA-UHFFFAOYSA-N 450.685 3.568 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223072372 GSOPYAUDSGMSGU-SFTDATJTSA-N 481.530 3.747 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1CCCN1CCOCC1 223198246 XTGDNIRYLLLAST-DHIUTWEWSA-N 483.041 3.616 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCc2ccccc2)s1)c1ccc(Cl)cc1Cl 223249752 AQHHLUCXIJDRJB-UHFFFAOYSA-N 457.364 3.618 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccc(C(C)(C)C)cc3)C2)cc1 223661425 PMWXLPOAYAEXME-HXUWFJFHSA-N 458.624 3.888 0 40 JHAB COc1ccc(CNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1OC 224325997 WKMSZAJEBVSDCT-UHFFFAOYSA-N 478.636 3.776 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21 225114981 HQJYOKPXSGEYNU-GFCCVEGCSA-N 487.525 3.895 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NC3CCCCC3)s2)cc1 225495658 VADOUYYYFAXREK-UHFFFAOYSA-N 499.618 3.962 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)ccc1Cl 225508924 ZKDYDLMGPSNXSV-OAHLLOKOSA-N 450.944 3.556 0 40 JHAB Cc1ccccc1OC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225552876 AXEIKASHGPRQPI-QZTJIDSGSA-N 450.988 3.633 0 40 JHAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225556165 WOMVPCWOFDDTTO-OAHLLOKOSA-N 495.388 3.761 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(Cl)c1 225583158 ZXNAMHPJLNDECP-UHFFFAOYSA-N 457.364 3.917 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 225700110 WWJYWHUNAQZWGH-UHFFFAOYSA-N 472.592 3.909 0 40 JHAB COCCN1C(=O)CC[C@@H](C(=O)N(CCc2ccc(F)cc2)CC(=O)O)[C@@H]1c1ccccc1Cl 257272894 NEGMVZBTRWOQNA-YKSBVNFPSA-N 490.959 3.561 0 40 JHAB CCc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 260888498 OXUHBVPBPJOQTD-HXUWFJFHSA-N 457.640 3.706 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1 408561152 QZMXIECRKGQWMN-HSZRJFAPSA-N 470.635 3.967 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)CC1 408562424 ZVHBFQQIVCQETB-UHFFFAOYSA-N 472.394 3.581 0 40 JHAB Cc1cc(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br 408626250 VJWFPZZYRPITHY-UHFFFAOYSA-N 496.427 3.691 0 40 JHAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)NCc1ccco1 408982671 JLXSDCVDLOLVNY-HZPDHXFCSA-N 455.561 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)OCC(=O)c2ccc(F)cc2)c2ccccc2)cc1 408997395 GRKDETWMHNKEHA-JOCHJYFZSA-N 455.507 3.970 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)Cc2ccccc2)cc1OC 409004684 PWJQEJMWLFEHBK-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB COC(=O)C(=Cc1cc(Br)cc(Br)c1OCC(C)C)C(=O)OC 409041225 JFICXANDJPEMEL-UHFFFAOYSA-N 450.123 3.976 0 40 JHAB O=C(O)COc1ccc(Br)cc1/C=C1/NC(=O)N(c2ccc(Cl)cc2)C1=O 409242383 RNZRSDKXLXZWLH-RIYZIHGNSA-N 451.660 3.663 0 40 JHAB O=C(COc1ccc(F)cc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 409358427 SZFCZKDBVRAPMD-KRWDZBQOSA-N 461.209 3.855 0 40 JHAB Cc1cc(C)n(CCOc2cccc(CN3CCOC[C@@](O)(COc4ccc(Cl)cc4)C3)c2)n1 585272927 PKDGCATUVZYHBH-AREMUKBSSA-N 486.012 3.875 0 40 JHAB N[C@@H](Cc1cccc(F)c1)C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643557087 WLQGKZLJIIBRDZ-DEOSSOPVSA-N 481.612 3.616 0 40 JHAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCCN3CCOCC3)ccc21 643577872 HTKHCXFZJKGTMM-UHFFFAOYSA-N 472.674 3.666 0 40 JHAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCN3CCCCC3)c2)C1 2037940871 YYHZXHSZDLJKJU-SANMLTNESA-N 475.029 3.847 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913724 GYMPUZGOHPKAST-UHFFFAOYSA-N 491.569 3.799 0 40 JHAB COC(=O)c1sc2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1C 1961519 SWXFJHCBQUBQOH-UHFFFAOYSA-N 459.833 3.864 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Br)c3)N2C(=O)CN1C1CC1 2119835 YUYIWWFTWBLUEU-UGKGYDQZSA-N 450.336 3.778 0 40 JHAB biogenic Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)CC1 4767618 HJXZYUFEJVVVAD-UHFFFAOYSA-N 474.948 3.603 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3cc4c(cc3cc2C)OCCO4)cc1OC 6195079 IAHXPIFTRHCFHW-UHFFFAOYSA-N 454.548 3.783 0 40 JHAB Cc1ccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4cc(C)sc4n3)c2)cc1 8607221 QGFPRWQJOQKXEO-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)N[C@@H]1CCS(=O)(=O)C1 8684939 AMNUJKRUNJBERI-GOSISDBHSA-N 474.538 3.515 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cc(=O)[nH]c2ccccc12 8778914 FLDWVXKTSZIDON-UHFFFAOYSA-N 479.514 3.598 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)c(OC)c1 8840663 GRAINUPMOVDHRN-UHFFFAOYSA-N 452.532 3.984 0 40 JHAB COc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccccc3OC)cs2)cc1 8851399 ICMBPRDFXLLXLZ-UHFFFAOYSA-N 457.577 3.750 0 40 JHAB Cc1nnc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)o1 8966206 ZQKMWZFUINNUBR-UHFFFAOYSA-N 482.591 3.703 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)CC3(CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 9052042 ZSCCXRPLDNTLPE-NRFANRHFSA-N 459.546 3.744 0 40 JHAB O=C(NCCc1ccccc1)c1c(O)[nH]c2c(Br)cc(Br)cc2c1=O 9087895 VPUPFZXRINTLLB-UHFFFAOYSA-N 466.129 3.731 0 40 JHAB O=C1[C@@H]2[C@@H]3O[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5Cl)[C@H]43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 9347719 NFOBLWKDNIPWFS-URXDRIIQSA-N 463.704 3.953 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427779 JECFWUKAKAEQED-UHFFFAOYSA-N 498.561 3.713 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)CC1=O 9509138 BXTQLHJBFWOGTR-KRWDZBQOSA-N 479.558 3.738 0 40 JHAB CCOC(=O)C1=C(COC(=O)C[C@@H](C)c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1 9545923 UEAXYUFJYSATRV-MWTRTKDXSA-N 452.507 3.603 0 40 JHAB CN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)S(=O)(=O)c1cccs1 9549075 GGUNAZWFXDJFQW-KRWDZBQOSA-N 463.968 3.993 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccccc2)cc1OC 9631193 JQZACQYCTXFEBU-UHFFFAOYSA-N 489.557 3.781 0 40 JHAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)ccc1Br 9632814 MSFWIXDGMPDFCE-HUUCEWRRSA-N 467.385 3.808 0 40 JHAB Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc21 9686034 HEXPMDCXZQDUSZ-UHFFFAOYSA-N 496.633 3.686 0 40 JHAB C[S@](=O)c1ccc(C(=O)OCc2ccc(COC(=O)c3ccc([S@](C)=O)cc3)cc2)cc1 9747942 OTBVUEAWALXYSH-ROJLCIKYSA-N 470.568 3.875 0 40 JHAB COc1ccc(-c2csc(NC(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)n2)cc1OC 9884001 MYKQFSFWKBZVJD-UHFFFAOYSA-N 475.592 3.751 0 40 JHAB CC(C)CN(C(=O)CSc1nc(-c2ccccc2)cs1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9961967 BXOZPTCSOCWUBA-UHFFFAOYSA-N 487.651 3.680 0 40 JHAB CC(C)OC(=O)C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1Cl 10225127 CHPCSITXRSNJKR-FQEVSTJZSA-N 478.998 3.865 0 40 JHAB CCOc1ccc(Oc2ccc(NC(=O)CCNS(=O)(=O)c3c(C)noc3C)cc2)cc1 11507213 NOHRJCIJHAKSEI-UHFFFAOYSA-N 459.524 3.790 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCCC2 12064226 YAJWROZSHWDJKF-OAHLLOKOSA-N 475.636 3.802 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]1COc2ccccc2O1 12471610 YZXXTKMMZZWSMP-GOTSBHOMSA-N 474.985 3.594 0 40 JHAB COc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 12549513 BFFAAFUSUUAGCT-UHFFFAOYSA-N 466.559 3.564 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN(C)CC(=O)N2CCN(Cc3cccc(C)c3)CC2)cs1 12810214 GAKKYRCXUPRQAF-UHFFFAOYSA-N 491.661 3.912 0 40 JHAB CN1C(=O)[C@@H](C(c2cccc(F)c2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12871161 NFBGOPIKSNHRKX-GOTSBHOMSA-N 456.473 3.860 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1cc(F)c(F)cc1Cl 12876656 QPFMZSKVUQMLMS-FMQZQXMHSA-N 466.849 3.813 0 40 JHAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1ccccc1C(=O)NC1CC1 12923755 YIAJEAJMMNNWTO-UHFFFAOYSA-N 472.368 3.857 0 40 JHAB O=C(N[C@H]1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12976188 NURJIONWXZANIP-KRWDZBQOSA-N 487.430 3.981 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1-c1ccccc1Cl 12985621 PVGHEXZTAYMCTN-UHFFFAOYSA-N 475.351 3.945 0 40 JHAB CC(C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 13062803 RQSYZXGGVJYMKB-UHFFFAOYSA-N 475.636 3.675 0 40 JHAB O=C(c1ccco1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)C1 13083665 UTWOQHKUCJPIPE-CYBMUJFWSA-N 473.320 3.895 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN1CCN(C(=O)OCC)CC1 13112453 ICFYDZODQONOGC-UHFFFAOYSA-N 473.595 3.921 0 40 JHAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)C2=O)cc1 13121483 YFSVASQHLQRJKL-ZBLYBZFDSA-N 477.561 3.712 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)CNC(=O)c1ccco1)c1cccnc1 13150798 IDMPPCDLVHTWSQ-VWLOTQADSA-N 474.561 3.936 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccco4)nc3c2[C@H]1c1ccc(OC)c(OC)c1 13573317 YHRUDFSWJILRNA-IBGZPJMESA-N 462.462 3.763 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13681011 UWEBTKVPEYKGGW-CQSZACIVSA-N 485.389 3.961 0 40 JHAB CCCOc1ccc(-c2nc3s/c(=C\c4cc(Br)ccc4OC)c(=O)n3n2)cc1 13750965 CMXPWOYZWWPNJW-PDGQHHTCSA-N 472.364 3.926 0 40 JHAB O=C(COc1ccc(Br)cc1)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 13810993 BUKYUTIDZQXTOC-INIZCTEOSA-N 472.788 3.697 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc2C)c1 14155224 PRRVCKIAUFAQPV-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)CC1 14248945 ZEPACULEPMDCMN-UHFFFAOYSA-N 469.529 3.601 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2Cl)CC1 14271660 GYJNYLOLXWZBSV-UHFFFAOYSA-N 459.015 3.844 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Br)cc3)CC2)cc1 14391211 KGMPVBIQVHKMAB-HNNXBMFYSA-N 481.412 3.736 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)c1 14396354 SAHVTBDNWDZZPA-UHFFFAOYSA-N 464.031 3.852 0 40 JHAB O=C(CCNC(=O)c1ccc(Br)cc1)Nc1nc(CN2CCCCC2)cs1 14524377 ZRUKJWOWMAGJSY-UHFFFAOYSA-N 451.390 3.650 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1 15162047 ZMHUVVVLCJCHGL-UHFFFAOYSA-N 466.588 3.878 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(C)c2)c2ccccc23)cc1Cl 15728276 FYMNPXUIUPADSR-RUZDIDTESA-N 496.972 3.818 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 16174980 VUUXPVAYKHHAGZ-HHHXNRCGSA-N 482.584 3.806 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccs3)CC2)c1 16685087 XUZJWTUNDHNQBG-QHCPKHFHSA-N 483.615 3.637 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)cc2c1 19522996 HQEXNFGZZPILSJ-UHFFFAOYSA-N 454.615 3.657 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(Cl)c1 20455746 BFGIIULNFXBWKO-AWEZNQCLSA-N 456.973 3.618 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)NCc1ccc(Cl)cc1Cl)S(C)(=O)=O 22251801 LOZQDXLEGIJTKZ-UHFFFAOYSA-N 461.367 3.727 0 40 JHAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1)Nc1ccc(F)cc1 22790418 IZWPFIPMDFGEOH-UHFFFAOYSA-N 460.553 3.611 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851796 LOJJSEWXCFAWTA-QGZVFWFLSA-N 453.524 3.620 0 40 JHAB CCOc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1 22929924 QYOIAANYWZWXII-AREMUKBSSA-N 460.626 3.964 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1cccc2ccccc12)N1CCOCC1 23108215 GXGKHHOEXDFBQM-HSZRJFAPSA-N 454.592 3.817 0 40 JHAB Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccc(F)cc2)c2sc(N3CCOCC3)nc2c1=O 23108795 MKQVZZXRJHNISN-UHFFFAOYSA-N 493.564 3.751 0 40 JHAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)NCC1CCCCC1 23989520 NVFBKKOQPRHPGT-DEOSSOPVSA-N 479.552 3.888 0 40 JHAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)CNC(=O)c2cccc(OC(F)F)c2)cc1 24047309 FIVPCYZKMGMDTP-CQSZACIVSA-N 462.449 3.571 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 25148808 OYQUXLKKHOJBSW-IRXDYDNUSA-N 478.014 3.908 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 26218887 NEFUXNGFJBMRCC-NRFANRHFSA-N 495.576 3.728 0 40 JHAB CCOc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)ccc1OC(F)F 32859802 PQSVUIYSNFFMOS-AWEZNQCLSA-N 461.465 3.523 0 40 JHAB Cc1cccc[n+]1[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)=C(C(=C=N)C#N)N[C@@]1(O)C1CC1 33438482 KGTOZXZPCIFWLP-GMKZXUHWSA-N 475.370 3.548 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)Cc2ccc(OC)cc2)n1C 33850726 SPUDNBWKINXIMN-INIZCTEOSA-N 467.595 3.537 0 40 JHAB COc1cccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)N(C)C)c1 35271453 DPVQTPHGUIRCED-JTSKRJEESA-N 494.057 3.802 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(Cc2ccc3c(c2)OCO3)s1 40043047 JUKCQKLEDUMYQI-HXUWFJFHSA-N 476.558 3.938 0 40 JHAB COc1ccc(-c2nn(CN3CCCc4cc(S(=O)(=O)N(C)C)ccc43)c(=S)o2)cc1 40071355 SJHGMFGCDGZTOQ-UHFFFAOYSA-N 460.581 3.542 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)o2)cc1 40155277 USLMISBTWSYIKI-IRXDYDNUSA-N 462.572 3.789 0 40 JHAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 40390359 NFTSDEASCJEZDK-JQWIXIFHSA-N 483.878 3.885 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1cccc(Br)c1 44791316 KBZDFTKRPIZBJE-UHFFFAOYSA-N 466.184 3.838 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccc(C)c(C)c4)no3)c2=O)cc1 48986378 JEYZUCCYKWJRTH-UHFFFAOYSA-N 474.542 3.997 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589685 RUSCHMGRWIWNQL-HSZRJFAPSA-N 478.597 3.611 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)c(N(Cc3ccc(C)cc3)C(C)=O)nc3ccccc32)cc1 64791361 SSKAETYOWMPRML-UHFFFAOYSA-N 470.529 3.905 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205109 CWHKSICRFCASSF-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc2c(c1)OCO2 89861096 LXXBRBYGZLVLTI-UHFFFAOYSA-N 479.510 3.597 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc2c(c1)-c1cc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc1C2 100505727 IRPBMOXTQMUNFV-BFAZPAIHSA-N 488.543 3.881 0 40 JHAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100820007 GAKFJYZTZHWCBV-SFTDATJTSA-N 483.634 3.955 0 40 JHAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccnc3)[C@H]2C(=O)N1c1ccc(Br)cc1 102005404 SMLHYNNBOPRNJA-AABGKKOBSA-N 450.292 3.895 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 113481120 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O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N1CCc2ccccc21 3222971 IYBMNBTYPLBFHL-UHFFFAOYSA-N 484.603 3.593 0 40 JHAB O=C(OCc1csc(-c2ccccc2)n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3275741 IHUKVFYBIMNIGO-UHFFFAOYSA-N 478.979 3.841 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)cc2)cc1 3376871 GMSIWVNPNLVCIQ-UHFFFAOYSA-N 486.546 3.703 0 40 JHAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 3548591 HNGYEWYQMQQOGZ-UHFFFAOYSA-N 458.580 3.758 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3615150 APCDOSQSHXOPGO-UHFFFAOYSA-N 462.877 3.940 0 40 JHAB CCCCOc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8677067 RPYJVUIOUXQJLN-HSZRJFAPSA-N 496.608 3.616 0 40 JHAB Cc1cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c(C)n1[C@H]1CCS(=O)(=O)C1 8727710 OEDBKVZEBZHMCW-KRWDZBQOSA-N 476.649 3.903 0 40 JHAB O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCC(c2nc3ccccc3s2)CC1 9114140 MWAARNFFPDCPJT-LJQANCHMSA-N 485.631 3.773 0 40 JHAB 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O=c1nc2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2nc1Cc1ccccc1 16711585 OQZOGCMHEDBHNK-JJIBRWJFSA-N 489.560 3.502 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OC(F)F)c(OC)c1 16740775 DXZQRTYWVDQCGQ-IBGZPJMESA-N 457.437 3.824 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C(C)C)s3)CC2)c1C 16965757 HSONRONCXDEZIK-UHFFFAOYSA-N 450.630 3.935 0 40 JHAB COc1cc(-c2nc3n(n2)[C@@H](c2ccncc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc(OC)c1OC 17243434 DWUJLYPYKAKMED-QFIPXVFZSA-N 499.531 3.689 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12 19236424 TVFFZCCEGOGAHO-VWLOTQADSA-N 487.583 3.989 0 40 JHAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C2CCCCC2)CC1 19371985 QMKBNQSBQGDFHU-UHFFFAOYSA-N 477.403 3.606 0 40 JHAB CC(C)c1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1 19948711 DSOXDZFEFUISJA-WGOQTCKBSA-N 479.558 3.854 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1 20061159 UWHZQMJEQNADFR-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)Oc2ccc(Cl)cc21 20108812 OGYXIRVGYJTUNP-OAQYLSRUSA-N 491.997 3.568 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1)S(C)(=O)=O 22252355 IOHVPTRQXPTKIU-ZDUSSCGKSA-N 485.400 3.743 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccccc2F)cc1 22431502 LMTYNLQKJYBZDA-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 22851661 DUHKHWLUTRBZMA-XMMPIXPASA-N 479.602 3.566 0 40 JHAB COc1ccccc1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O 23108809 PUZGAXQPHUBCCA-UHFFFAOYSA-N 467.576 3.829 0 40 JHAB O=C(CCCSc1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23845102 UXQHOFAWZJSXKD-UHFFFAOYSA-N 485.660 3.582 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cc1OC 23990291 JOKFIDOBAXTLAD-UHFFFAOYSA-N 495.601 3.741 0 40 JHAB Cc1c(NC(=O)CCn2cnc3scc(-c4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C 24899240 MBWMQUAVVKHXDJ-UHFFFAOYSA-N 485.569 3.952 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1C 32640062 LJCZMDQJSHUINN-FPOVZHCZSA-N 457.621 3.579 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1c2ccccc2SC[C@@H]1c1ccccc1 32828904 AGYPMBAKDGLUNK-IEBWSBKVSA-N 453.593 3.824 0 40 JHAB O=c1[nH]c2cc(-c3nc(-c4ccccc4Cl)no3)ccc2c(=O)n1Cc1ccc2c(c1)OCO2 38652293 RFFRDGMERXHCCU-UHFFFAOYSA-N 474.860 3.837 0 40 JHAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 38773205 ZYCQWBCHHHQTIT-UHFFFAOYSA-N 486.015 3.529 0 40 JHAB Cc1ccc(C)c(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2C)c1 41089593 RQGLHAPXCQFZSE-UHFFFAOYSA-N 475.501 3.896 0 40 JHAB COC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 62566528 LIZVGWOIXVZWLU-OAQYLSRUSA-N 477.517 3.862 0 40 JHAB CNC(=O)c1cccc(CN(Cc2c(C(C)C)nn(C)c2OC)Cc2c(C(C)C)nn(C)c2OC)c1 62632992 NOUDHNTUGUMJRN-UHFFFAOYSA-N 496.656 3.980 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCCc3ccccc3)n(CCc3ccccc3)c(=O)c21 64817062 UDHJSSJKKGRABJ-UHFFFAOYSA-N 475.618 3.615 0 40 JHAB CS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccc(Cl)cc1Cl 96521036 WVSJMGAONVSNSM-DTWKUNHWSA-N 473.941 3.555 0 40 JHAB O=C(COC(=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)c1ccc(Cl)cc1 100664227 XHRQGGIIPBOCPF-FNAXAVMJSA-N 489.955 3.730 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 101076634 NIVFBFHACHPWMA-LVNJIZSUSA-N 480.314 3.800 0 40 JHAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@H]43)n2)cc1 101262391 IFAHPKJYVYFKJP-YADHBBJMSA-N 472.505 3.506 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 108914469 DAQDCVBXSWKXIK-GFTAFNIFSA-N 485.625 3.891 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222427000 RUUWHBLXIXFUKV-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 222561583 KWYLLXQKUALWOX-UHFFFAOYSA-N 480.586 3.985 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCOc2ccc3ccccc3c2)CC1 223619237 JVTZTFHKUHVCJO-UHFFFAOYSA-N 466.603 3.885 0 40 JHAB CC(C)Oc1ccc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 223648501 ZNTNXLUAUCNDQX-UHFFFAOYSA-N 462.612 3.733 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)s2)c1 223984142 RWZGEIDEGCQETJ-MRXNPFEDSA-N 458.565 3.680 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 224020220 HMUPXICHAPTYRC-XMMPIXPASA-N 472.582 3.815 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 224060940 VSARZTMQFNKBHK-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c(C)c1 224358812 NIZGXIYVHSCTST-UHFFFAOYSA-N 483.005 3.833 0 40 JHAB COc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224693881 ZXZFFDHHYSATPD-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB CS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)CC1 225252209 QAUPPRQTOJZKNE-LDADJPATSA-N 482.628 3.571 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 225501139 VOTJVMMVNVRPQY-UHFFFAOYSA-N 478.570 3.966 0 40 JHAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)n1 257200294 ACTYDVRORPIUIC-RUZDIDTESA-N 453.606 3.801 0 40 JHAB COc1cc(CN(CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)ccc1OCCO 257248333 JDEHVVDARHFVHT-OAQYLSRUSA-N 496.629 3.524 0 40 JHAB O=C1CCCN1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257259752 KZVNJPOCOXNHGC-AREMUKBSSA-N 490.044 3.743 0 40 JHAB COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1 408659943 KILKQBZUNLCCGU-UHFFFAOYSA-N 463.328 3.975 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)c1 408661591 XKFRRLVNHGZUIR-ZAOYMGCJSA-N 466.921 3.786 0 40 JHAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(I)c2)C1=O 409209651 HLAWCJLDBQYYJG-WULZRQGASA-N 475.304 3.678 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O 409360532 ANHYTJPRGWWPHN-YBEGLDIGSA-N 494.310 3.975 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1OCC 523908894 UQGMFUJONBLQFL-UHFFFAOYSA-N 450.532 3.663 0 40 JHAB O=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 643282297 JLIUOWCAUKBVTL-UHFFFAOYSA-N 476.602 3.739 0 40 JHAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCN2CCCC2=O)Cc2ccccc21 2037912863 ZWOCPCVDAILMFE-UHFFFAOYSA-N 484.685 3.769 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 886241 ZELIWPJQYKZERD-QFIPXVFZSA-N 482.610 3.874 0 40 JHAB COc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1 934133 SDMUSHZFPVJOHC-UHFFFAOYSA-N 467.526 3.510 0 40 JHAB O=S(=O)(c1cc(Br)ccc1Br)N1CCN(c2ccc(F)cc2)CC1 1102557 GDNQAQPVXXHHDR-UHFFFAOYSA-N 478.181 3.862 0 40 JHAB Cc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 1908650 ATHKRIUGLDVKQO-HMMYKYKNSA-N 476.558 3.858 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015494 WMRNXZFHAWEBAM-UHFFFAOYSA-N 456.546 3.677 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3215944 GZHDQTAMOFGJSW-UHFFFAOYSA-N 490.581 3.964 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(Cl)cc1 3244659 BSSBUUDSDPLGQF-UHFFFAOYSA-N 455.875 3.513 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1OC 3246838 KBDRPRFWSDAAHZ-UHFFFAOYSA-N 487.541 3.781 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 3262057 DLSFTKBKOKXNNI-UHFFFAOYSA-N 453.402 3.976 0 40 JHAB CC(=O)Nc1ccc([S@@](=NS(=O)(=O)c2ccc(C)cc2)c2ccc(NC(C)=O)cn2)cc1 6022713 ZKNKZIZHYNIMLR-HKBQPEDESA-N 470.576 3.916 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCCc1ccccc1)OCO3 6446136 CFBSDAGNZGHOLD-UHFFFAOYSA-N 472.570 3.771 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C)sc2c1CCCC2 6599684 CCUAYGYKUITROW-UHFFFAOYSA-N 457.577 3.781 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 8670143 WLJFIYCMSRXRSE-NRFANRHFSA-N 481.626 3.614 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 8816101 QPGLKVKVKFJNFL-KRWDZBQOSA-N 459.502 3.948 0 40 JHAB COc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1C 9005569 SOOBSWSXKHLRMN-QHCPKHFHSA-N 474.604 3.509 0 40 JHAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303567 HQGPUJBNLKWBQH-CYBMUJFWSA-N 462.576 3.811 0 40 JHAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccs2)cc1 9380957 SXZADYCQSPLYAZ-FQEVSTJZSA-N 475.617 3.968 0 40 JHAB CCOc1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)ccc1OCC(=O)N1CCCCC1 9417350 AXDQYMKDUVEOJI-UHFFFAOYSA-N 479.577 3.533 0 40 JHAB COc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9495345 BMCGQNJHPMKASP-UHFFFAOYSA-N 494.613 3.668 0 40 JHAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9499882 NIFDPRHDAOTWAQ-DTQAZKPQSA-N 494.617 3.550 0 40 JHAB CC(=O)Oc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC(C)=O)cc2)cc1 9554026 UHHVHDUVMGNDJI-UHFFFAOYSA-N 476.441 3.740 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1 9580477 GDGLDWFAYWIEGM-UHFFFAOYSA-N 477.995 3.919 0 40 JHAB COc1ccc(-c2nnc(SCc3cc(=O)n4c(C)cccc4n3)n2C[C@@H]2CCCO2)cc1 9605353 XUHPLITZUSFGAQ-FQEVSTJZSA-N 463.563 3.741 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccccc1Cl 9665003 USLZXGFTJBHQPG-UHFFFAOYSA-N 470.934 3.887 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)C1 9669389 QKJCCKKKRQETPT-CQSZACIVSA-N 450.944 3.784 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl 9712423 HIVGTSUVBFQQMH-UHFFFAOYSA-N 460.987 3.617 0 40 JHAB Cc1ccccc1NC(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973918 QYTPFKBTLAUNOA-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 10402665 NTRCFMPVKGDXJK-HNNXBMFYSA-N 454.552 3.714 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1 10441326 SOGPIKUDQAIDKZ-UHFFFAOYSA-N 468.531 3.949 0 40 JHAB CCCCc1ccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1 11758302 ROJBITYZEBBWGJ-UHFFFAOYSA-N 495.630 3.829 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O 12415328 ROSVFOQSMGCMSP-UHFFFAOYSA-N 472.394 3.702 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 12484465 BGIIVYOKMQPSOG-CYBMUJFWSA-N 484.405 3.805 0 40 JHAB COc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)c4ccc5ccccc5c4)CN3C)n2)cc1 12529937 IPNULDHBFKKDGO-UGKGYDQZSA-N 464.547 3.622 0 40 JHAB biogenic,in-vitro C[C@@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12549756 PLILNIRFSHMRFF-CQSZACIVSA-N 494.499 3.517 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 12599153 CATLDYSHUHFARP-UHFFFAOYSA-N 462.015 3.697 0 40 JHAB CCOc1cc2c(cc1CNCc1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1)O[C@H](C)C2 12690756 KAAXIMSLPKXLMR-MSOLQXFVSA-N 456.583 3.953 0 40 JHAB Cc1cc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1 12739056 YXAXAZOLXDXGSQ-KRWDZBQOSA-N 467.576 3.718 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 12782790 NOPLQWUOLBNRHM-GOSISDBHSA-N 456.608 3.852 0 40 JHAB COc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc(OC)c1Br 12790628 JZSLORYYLBVREQ-UHFFFAOYSA-N 493.383 3.536 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1 12859695 BDICFEJKAHJTCK-UHFFFAOYSA-N 464.587 3.823 0 40 JHAB O=C(CN1CCN(C(=O)c2cccnc2SC(F)F)CC1)Nc1ccccc1C(F)(F)F 12997328 BDOPRUGCODTBNM-UHFFFAOYSA-N 474.455 3.812 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)cc1 13083577 ZLOKBPDYZMFASJ-KRWDZBQOSA-N 478.940 3.657 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCCCC(=O)c1ccc(F)cc1 14167689 FPJXFRWBJQVSBI-IJDCCNJMSA-N 468.934 3.563 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H](CN4CCOCC4)c4ccccc4)c(=O)c23)cc1 14171507 XRGMUTTVVJMWSK-HSZRJFAPSA-N 488.613 3.623 0 40 JHAB C[C@H](NCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1 14183667 OGLKKOORJUTMCZ-MBSDFSHPSA-N 450.560 3.908 0 40 JHAB COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 15882014 RUWCRWSXIKTRCS-DEOSSOPVSA-N 459.546 3.717 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)N(C)C)cc2)cc1 15933598 QHMFMPDGFFEMJS-NRFANRHFSA-N 457.552 3.512 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3cc(OC)ccc3OC)=NO[C@]23C(=O)Nc2ccccc23)c(OC)c1 15971702 VKJZTWPJXUCLAB-HOFKKMOUSA-N 488.496 3.802 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3ccc(OC)cc3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1 15972634 YWQAVJLMICMEFM-BKMJKUGQSA-N 458.470 3.793 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16001443 OIRQYYWGWGDPGU-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB CC(C)N(C(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(C)C 16863827 KOJNSCMISPWOTA-MRXNPFEDSA-N 492.560 3.683 0 40 JHAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Cl)cc2)cc1 17315275 UZAIPFYVHMLYOI-UHFFFAOYSA-N 469.954 3.579 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 18699967 FXFNJUSECDRQIO-VWLOTQADSA-N 480.586 3.544 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 20005604 BTQXPJSEROBZEE-MQVJKMGUSA-N 470.682 3.887 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 20239232 SCRGSEUPZYMQAZ-HNNXBMFYSA-N 457.017 3.553 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20572382 NWUKDWPMLUHLRC-GBXYDCMPSA-N 494.526 3.783 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cc1nc(-c2cccc(C(F)(F)F)c2)no1 21324662 IYBUMCYLIRIOAX-UHFFFAOYSA-N 452.458 3.568 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1 22750034 DLFCSDUSAXBRSE-UHFFFAOYSA-N 491.657 3.573 0 40 JHAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22793862 JVSPDWLCETWFHV-LJQANCHMSA-N 455.562 3.590 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccc(F)cc3Cl)nc12 23125482 AJLAIHBSQKNZKA-UHFFFAOYSA-N 497.958 3.734 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc3c(s1)CC[C@@H](CC)C3)n2CC 23873292 VUBZOTGCFAHWIJ-CQSZACIVSA-N 458.584 3.640 0 40 JHAB Cc1sc2nc(CN3CCN(C[C@H](O)CO[C@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C 25229394 HPUSREDQHCVTOK-UZLBHIALSA-N 491.057 3.511 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 27146097 DCVJNVGRDFPBON-HSZRJFAPSA-N 499.658 3.767 0 40 JHAB CC(=O)c1sc(NS(=O)(=O)c2cc(Br)ccc2Br)nc1C 28248047 XNRNODXIVJLYHK-UHFFFAOYSA-N 454.165 3.980 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 33648684 DYHXTZGTSCMOBF-UHFFFAOYSA-N 468.531 3.990 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@H]1CCCN12 33784865 AYRAODBRFZDFIE-MUCKBHKGSA-N 451.526 3.685 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 33936975 SLTYHYXAMOVEGT-GGAORHGYSA-N 450.587 3.898 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc3c(c2)OCCO3)nc1O 35377982 COCHVWDAJFCWHJ-LJQANCHMSA-N 495.561 3.873 0 40 JHAB C[C@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@@H]2C1=O)C(=O)c1ccc(Cl)cc1 35900201 IFVDNUREXQREPB-TVKULFGHSA-N 465.933 3.879 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)cc1 36403754 BODZIOTXYQMJBV-UHFFFAOYSA-N 468.504 3.644 0 40 JHAB CNC(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)ccc1Cl 40151960 HXPFQVFQSQHVSF-UHFFFAOYSA-N 463.987 3.905 0 40 JHAB O=C(CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1)Nc1cccc(I)c1 48302459 WJFDMHZPQRPXMH-UHFFFAOYSA-N 499.374 3.662 0 40 JHAB CCC[C@@H]1CCc2nc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2C1 60309441 WZXOVHIJPOCNDT-GOSISDBHSA-N 477.652 3.640 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985868 KYUKYIIBMPCYPY-DEOSSOPVSA-N 450.560 3.885 0 40 JHAB Cc1cc2nn(CC(=O)Nc3ccc(N(C)C)cc3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226410 HPTPUUGLUYJCFM-UHFFFAOYSA-N 470.455 3.590 0 40 JHAB Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237492 UMZBXJOHQGOSCV-UHFFFAOYSA-N 495.555 3.741 0 40 JHAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1 69925491 LPIICNGLUWREPN-CQSZACIVSA-N 496.344 3.943 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(Cl)ccc2C)c1C 71327058 DLBIKJWTRBXQRT-UHFFFAOYSA-N 455.902 3.616 0 40 JHAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2 100946308 ZQOXZZPWMHXENN-VLIAUNLRSA-N 493.979 3.991 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2C)CC1=O 111882383 UOLDTQHPTZLMJK-ZDUSSCGKSA-N 451.306 3.845 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222727900 OHZIEGJGECVVHO-UGSOOPFHSA-N 470.950 3.672 0 40 JHAB CCOc1ccc(N(CCCC(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1 223364504 XQZYRNHCYBFONS-UHFFFAOYSA-N 458.631 3.622 0 40 JHAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)CC(C)(C)O2 223580201 WETPILAVXRKVDF-SFHVURJKSA-N 450.582 3.956 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 223688727 JWSOLDYGJYEUBS-UHFFFAOYSA-N 478.920 3.882 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223740802 LQGTXLKVKIJLBN-GOSISDBHSA-N 494.057 3.783 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCC2)c1 224041984 WIPYMLNDESZEAQ-GOSISDBHSA-N 452.551 3.833 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224102876 QYRCNYVLMPNBHL-OAQYLSRUSA-N 487.666 3.766 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cc(Cl)ccc2OCc2ccccc2)cc1 224250684 KXFQHNMFYXDTRZ-UHFFFAOYSA-N 488.993 3.978 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc21 225102727 YFJQHRYCJCPPEM-UHFFFAOYSA-N 480.011 3.776 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 225185545 IPYPCEZQTMIIGF-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1 225849841 AUNVQVQMXSARIO-UHFFFAOYSA-N 476.889 3.941 0 40 JHAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@@H]3OC(C)(C)O[C@@H]3CC(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@H]1C 252667062 CNYIRYYCTKRCHF-PKQUJZEKSA-N 475.626 3.653 0 40 JHAB biogenic,in-vitro Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@H](Cc2cccc3cnccc23)C1 257229821 FZPCZTQAMVVUKX-LJQANCHMSA-N 458.518 3.837 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1OC 260767857 PNMCLVKDSGWPRO-RUZDIDTESA-N 468.575 3.539 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccc(Cl)cc21 260800765 WQNMKMOVAFPKSK-OAHLLOKOSA-N 485.374 3.678 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 261006585 SSSUEVSNHBOFMU-SJORKVTESA-N 498.020 3.577 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261015165 VDOLINYFZODKIU-XXBNENTESA-N 491.629 3.622 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1=O 408659275 KLGDRVYTPWAYIJ-WYUJSJBZSA-N 482.536 3.511 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2OCC)c1 408665863 QQTIBQVCINUXBY-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCOCC1 408693364 QBISPKZKSUEBPV-UHFFFAOYSA-N 478.876 3.641 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N1 409045483 PRBYMTFPYHMQIK-MTGKDYNDSA-N 483.387 3.561 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)cc1 409089054 HBFWALUWJZCCIN-ZMIGGIFCSA-N 497.576 3.588 0 40 JHAB CCc1cccc2c(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)cn(CC(N)=O)c12 409129226 FNAAJYQILFYZOF-NDENLUEZSA-N 467.522 3.943 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1C 409267205 MJYFIMFPQBHZTF-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409361295 RDLVQERUWKDKBT-INIZCTEOSA-N 472.014 3.893 0 40 JHAB CCOc1cc(CN(C)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCCN1CCOCC1 585271351 FLPRNCYWVQTTFW-RUZDIDTESA-N 495.664 3.861 0 40 JHAB COc1ccc2cc([C@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C)c(O)nc2c1 604403843 ACAYVRXVMMIDQC-JOCHJYFZSA-N 454.486 3.641 0 40 JHAB biogenic COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 927533 HFDQQIDMBFHQPP-UHFFFAOYSA-N 450.568 3.902 0 40 JHAB CC(C)CC(=O)Nc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(F)c1 1399164 PWKUZUOOSKAKIB-UHFFFAOYSA-N 453.967 3.975 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)Nc1cc(C(F)(F)F)ccc1Cl 1985902 FDQFLOKFENKIDR-CQSZACIVSA-N 454.832 3.889 0 40 JHAB COCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21 2315118 ORGDYQXPDUZFPU-UHFFFAOYSA-N 479.562 3.792 0 40 JHAB CC(C)Nc1nc(NC(C)C)nc(N(C#N)[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1 2332416 LVDSEGXRAZTNNU-HNNXBMFYSA-N 485.807 3.926 0 40 JHAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 2627663 FLZQHUSXJFXVKF-GOSISDBHSA-N 454.683 3.647 0 40 JHAB CC(=O)N(C)c1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2697068 AIFVZVRUEGXMEO-HSZRJFAPSA-N 468.575 3.613 0 40 JHAB CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1 8604442 HQINJOJFNNFYKS-UHFFFAOYSA-N 499.980 3.543 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1C 8666415 ZYXJPUFZBZVUQR-UHFFFAOYSA-N 489.619 3.750 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 8686973 ZGFVLEYILYCBJG-WIOPSUGQSA-N 491.613 3.543 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1 8692742 ASODPKQCOZZCHO-DEOSSOPVSA-N 484.618 3.990 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1 8746523 DNXJQYCJCVJRPQ-QFIPXVFZSA-N 470.570 3.643 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1 8750768 VONINMJDDXWACB-UHFFFAOYSA-N 473.555 3.613 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)sc2c1CCCC2 8868945 PRTQISBTCWBCOH-UHFFFAOYSA-N 454.548 3.979 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)n1-c1ccccc1 8900367 HPONALRYXWTBAN-LJQANCHMSA-N 488.569 3.991 0 40 JHAB O=C([C@@H]1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2O1)N1CCCCC1 8966062 CCOJTIVIGFGJHY-FQEVSTJZSA-N 472.467 3.862 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 8996072 WOTLZHIBNVZFQZ-RSDPBLMXSA-N 491.548 3.512 0 40 JHAB biogenic O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 9067345 HMSQVWQXRFGUCU-PXNSSMCTSA-N 489.594 3.801 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1 9096872 COXFVZOMEOXCQW-UHFFFAOYSA-N 466.559 3.632 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc3ccccc3c2=O)cc1Cl 9120129 KASMXDUFIMEEBC-GJZGRUSLSA-N 473.982 3.776 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1C 9261907 ABFOHGOFKZYIGU-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1Cl 9263012 QYQQNZTZZJZFKY-UHFFFAOYSA-N 450.977 3.536 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302456 FPKWDJWXNSXELB-UHFFFAOYSA-N 458.613 3.900 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)c2)cc1 9315645 ZXXFCTZVOQCIAK-SFHVURJKSA-N 491.573 3.592 0 40 JHAB COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1 9328631 DVESCTLOTGLOEN-UHFFFAOYSA-N 489.617 3.797 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 9356073 NXMLUMOHAHZJME-KRWDZBQOSA-N 499.555 3.607 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4c5ccccc5ccc4n3C)cc2)C[C@@H](C)O1 9404981 GAMSUQKJCSQOQV-QCLIPHNJSA-N 495.626 3.932 0 40 JHAB COc1ccc(CCn2c(SCc3cccc(F)c3)nc3nccnc3c2=O)cc1OC 9405288 FBVIYUPYCDHJRO-UHFFFAOYSA-N 452.511 3.878 0 40 JHAB O=C([C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccccc1)N1CCCC1 9477948 KMSPPLNFZNSLKX-JOCHJYFZSA-N 463.607 3.619 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N[C@@H]1CCOc2ccccc21 9500425 DCETYFZFIGLGEY-AZUAARDMSA-N 468.554 3.995 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2n[nH]c3nc4ccccc4n23)ccc1C 9507917 HMBVQLIYRXKNBY-OAHLLOKOSA-N 486.623 3.669 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1Cl 9525934 WRZSMSCGCKEPBN-KRWDZBQOSA-N 472.925 3.748 0 40 JHAB O=S(=O)(CCc1ccccc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 9569514 CTPKCBPDMUGKCD-UHFFFAOYSA-N 474.579 3.952 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1 9699924 HLRNTKASYGKMTN-NVXWUHKLSA-N 451.386 3.727 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)cc1 9703962 RPJVCNXBPIBUSD-VWLOTQADSA-N 481.618 3.618 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2-n2cccc2)cc1 9738083 LBSHZPUCPPNRAT-UHFFFAOYSA-N 477.546 3.508 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)c(C)c1 9746262 LCLFDDKJUGGZGP-JOCHJYFZSA-N 485.650 3.917 0 40 JHAB O=C(COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)cc1)N1CCOCC1 9781662 IMOTZGNMCVOEED-HSZRJFAPSA-N 475.570 3.977 0 40 JHAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)NCc1ccc2c(c1)OCO2 9864987 PRWOXSCLYQVIHO-HNNXBMFYSA-N 463.519 3.507 0 40 JHAB COc1ccc(S(=O)(=O)CC(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc1 10219431 CYEVDTWHTHJZFV-UHFFFAOYSA-N 453.545 3.707 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1Cl 10273745 RRXYUOHXSYIYON-RUZDIDTESA-N 496.972 3.818 0 40 JHAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2nccn2C)c1 10748132 VCPPZYRNQPWSNM-SFHVURJKSA-N 456.351 3.812 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNc2ccc(Br)cc2F)cc1 11724721 XFUYTWMFLYXPSW-UHFFFAOYSA-N 458.353 3.669 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 12490599 VPSTZLKUUHAJBF-QHCPKHFHSA-N 462.550 3.656 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccccc3N3CCOCC3)cc2)cc1 12533979 XEGXCZAEPOBYHF-UHFFFAOYSA-N 488.588 3.855 0 40 JHAB O=C(NCCCn1cnc2ccccc21)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12556716 CYOUYFIDXUFIQN-UHFFFAOYSA-N 485.997 3.991 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)cc1 12746255 SINWPURSEGOQNU-HSZRJFAPSA-N 455.555 3.968 0 40 JHAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12805947 GUDQMYIZHRFHGE-UHFFFAOYSA-N 498.914 3.691 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H](c2cccs2)N2CCOCC2)nc1 12861660 TYFGCJLNPGMQDM-NRFANRHFSA-N 472.636 3.844 0 40 JHAB O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12926275 HPUNDNRSHHQFOX-UHFFFAOYSA-N 466.346 3.795 0 40 JHAB CN(C(=O)CSc1nc(Nc2ccccc2Cl)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 13127577 UDYKPYLJRQINED-AWEZNQCLSA-N 477.011 3.764 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC 13129761 HNAYXDDGZYJMCQ-UHFFFAOYSA-N 466.987 3.804 0 40 JHAB Cc1cccc(C)c1N(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](C(=O)NCc1ccco1)C(C)C 13502806 KIHGVNBTRBWVLP-XMMPIXPASA-N 497.617 3.549 0 40 JHAB Cc1cc(S(=O)(=O)Nc2cccc(Br)c2)c(C)n1S(=O)(=O)c1ccccc1 13585923 VOFFDOYFGLJYOV-UHFFFAOYSA-N 469.382 3.905 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 14369755 FUXZQOJSQOLISA-QGZVFWFLSA-N 470.522 3.670 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)C1 15388745 DCKYXHIKHITWCI-IRXDYDNUSA-N 478.014 3.717 0 40 JHAB COc1cc(CNC(=O)CSc2nnnn2-c2ccc(C)cc2)ccc1OCc1ccccc1 15405536 WLQJIVVSEMKUJQ-UHFFFAOYSA-N 475.574 3.967 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3ccc(OCc4csc(C)n4)cc3)CC2)cc1 15497858 NGGZKLXWMLSIID-UHFFFAOYSA-N 467.591 3.876 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15544395 ICTNVAFJCIYGBT-UHFFFAOYSA-N 472.998 3.585 0 40 JHAB COc1ccc2cc([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)c(=O)[nH]c2c1 15936098 FSXACQMHHAOYGC-DEOSSOPVSA-N 460.486 3.935 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccco4)[C@@H]3C2=O)c(OC)c1 15996282 GQTSUOUXSOLLRI-KEZOAJOQSA-N 470.481 3.695 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-c2ccccc2)cc1 16043747 HMZKANDONONASV-UHFFFAOYSA-N 452.532 3.635 0 40 JHAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4sccc4c3)cc2)CC1 16837270 LUOOVMHFFQAUAH-UHFFFAOYSA-N 473.576 3.616 0 40 JHAB COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)cc1C(N)=O 18082192 UQSNDXPLFLMIJI-UHFFFAOYSA-N 491.573 3.707 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)C1=O 18206392 UMSGKXNGFQQPBG-RUZDIDTESA-N 473.558 3.957 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 18244859 QDWYHXSAELHADU-NDOYXKHWSA-N 488.540 3.745 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)cc2c1 19822892 VBYXORZGBGBANG-UHFFFAOYSA-N 478.662 3.690 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20105536 RLSSMBPBMTUSEB-UHFFFAOYSA-N 454.548 3.960 0 40 JHAB Cn1c(CN2CCN(c3ccccc3NS(=O)(=O)c3ccccc3)CC2)nc2ccccc21 20428289 NFFQPWQJLTYKAX-UHFFFAOYSA-N 461.591 3.696 0 40 JHAB CC(C)C(NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)C(C)C 20458222 SCLUSZDAOUCIID-UHFFFAOYSA-N 459.450 3.788 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1 20573977 GAZFDEXAWLJTNK-VWLOTQADSA-N 477.517 3.752 0 40 JHAB CCCCn1c(SCC(=O)N[C@@H](C)CC)nc2cc(S(=O)(=O)N(CC)CC)ccc21 20853342 YCOLCZHLDUYWPY-INIZCTEOSA-N 454.662 3.874 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1cc2c(cc1Br)OCCO2 21867899 NTVOYBQVQZIHOB-UHFFFAOYSA-N 473.323 3.680 0 40 JHAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCN(C)CC3)sc3c2CCCCC3)cc1 22635486 XAPCNZUWINKJLR-UHFFFAOYSA-N 470.639 3.854 0 40 JHAB Cc1ccc(Sc2ncccc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1C 22697832 KMXVTLNXDFZCRV-UHFFFAOYSA-N 452.624 3.620 0 40 JHAB O=c1[nH]c(CN2CCN(Cn3c(=S)oc4ccccc43)CC2)nc2sc3c(c12)CCCC3 23253902 KSTJGBNSIVMTEY-UHFFFAOYSA-N 467.620 3.916 0 40 JHAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 23257268 MSPLITAAJAVEPC-NDEPHWFRSA-N 472.589 3.781 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CCOC(=O)CNC(=O)c2cccc(C)c2)c2ccccc2)cc1 24757726 OKVGBPRMEZADDG-DEOSSOPVSA-N 480.586 3.686 0 40 JHAB CCCCn1c(CCC(=O)NOCc2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 25038869 DHMXSNFIVKOGMS-UHFFFAOYSA-N 484.622 3.802 0 40 JHAB Cc1c(NC(=O)CSCC(=O)Nc2cc(Cl)cc3cccnc23)c(=O)n(-c2ccccc2)n1C 25600381 DQUCUFVBIDTZEV-UHFFFAOYSA-N 495.992 3.996 0 40 JHAB O=C(NC1CC1)c1ccc(CN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C2CC2)cc1 26107095 GLWBRGAIBCIRNZ-UHFFFAOYSA-N 495.645 3.948 0 40 JHAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N(Cc1c(F)cccc1Cl)[C@H]1CCS(=O)(=O)C1 28231727 VQECUEJPJJWAAZ-MGPUTAFESA-N 457.926 3.992 0 40 JHAB COc1ccc(C)cc1NC(=O)CNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O 29869301 GYNZOIHPBVESLW-UHFFFAOYSA-N 468.579 3.691 0 40 JHAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4ccc(CO)cc24)CC3)cc1OC 31816481 GKHYRYBLILDQHG-HSZRJFAPSA-N 479.558 3.985 0 40 JHAB COc1ccc2c(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3c(C)cc(C)cc3C)cc(=O)oc2c1 32901726 MWDMZDCYKQHVKI-NRFANRHFSA-N 485.558 3.623 0 40 JHAB C[C@H](SCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Cl 33047586 IJSHPODAVGLMRO-HNNXBMFYSA-N 455.001 3.794 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1 33254997 XJZLQVQYMSTGJB-UHFFFAOYSA-N 489.532 3.971 0 40 JHAB Cc1ccc(-c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5F)CC4)n3n2)cc1C 33309499 BDJTUEABSGHEMG-UHFFFAOYSA-N 458.541 3.829 0 40 JHAB COc1ccc(NC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1Cl 35528496 BTXNZSGYYXXJFK-UHFFFAOYSA-N 459.959 3.995 0 40 JHAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 38654095 WFSUMYYWYJJJJB-UHFFFAOYSA-N 466.563 3.920 0 40 JHAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1 41085820 BMCSAYLHQQVWPL-UHFFFAOYSA-N 498.971 3.960 0 40 JHAB COc1ccccc1-c1noc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)n1 48986308 WKHNFGIRXMZCCX-UHFFFAOYSA-N 466.906 3.974 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc1 67216334 BLUGAGTVMCFGBX-UHFFFAOYSA-N 467.572 3.873 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc(OC)c1 67218148 URBUUSJSZDMVMW-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB CC[C@@H]1CCCCN1C(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1OC)C2 67291297 TVUHKRPVAQKRNR-GOSISDBHSA-N 456.612 3.632 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(Cc2ccc(F)cc2)c2ccccc21 95477514 UTSCHAWYXXQVPE-AREMUKBSSA-N 494.490 3.811 0 40 JHAB COc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)Cc1ccc(F)cc1 98087155 VKYHSANOHAALQY-UHFFFAOYSA-N 468.344 3.753 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c3c4c(c(=O)oc23)CCC4)O1 100783933 HCTWABHXCAWKAY-IYBDPMFKSA-N 483.561 3.771 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 222717648 KBIHOCLCZGKWKP-CYBMUJFWSA-N 455.338 3.553 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@@H]1C 222772260 BSCLYLRXCPYSOP-INIZCTEOSA-N 493.423 3.899 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223060660 MRWUCANSBMBLEY-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)ccc1Cl 223309267 NPHMYSMIYUWXHS-UHFFFAOYSA-N 458.923 3.857 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1I 223691962 VCZNAOMJRLFAQA-UHFFFAOYSA-N 489.375 3.955 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(C)cc2)cc1 223729867 PEBUAUQJJXUDNH-UHFFFAOYSA-N 482.602 3.922 0 40 JHAB CCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)s1 225581576 VBUHBDYSUZHRMY-UHFFFAOYSA-N 494.620 3.501 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225591170 KYVVLQQLSUEZKW-IBGZPJMESA-N 499.608 3.541 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225715504 CETSEQNKGDCROC-QHCPKHFHSA-N 487.666 3.908 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc(-c2ccccc2C)no1 225787011 TVTAVVZLVZKPDD-UHFFFAOYSA-N 452.330 3.637 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)c2)cs1 226077474 UAUUMGVHXVQKQE-UHFFFAOYSA-N 486.619 3.900 0 40 JHAB Cc1ccc(Oc2cccc([C@H]3CN(C(=O)c4ccnc(N5CCN(C)CC5)c4)CCO3)n2)cc1 257252945 JWWBSHYUYPZHSV-XMMPIXPASA-N 473.577 3.543 0 40 JHAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 257265799 MAIDEJIFBYAGJF-BIYCFNCWSA-N 479.621 3.839 0 40 JHAB COc1ccccc1CN1CCCc2c(C)nc([C@H]3CCCN3CC(=O)NCc3ccccn3)nc21 257268742 MMZIPIAXVWTSCC-XMMPIXPASA-N 486.620 3.595 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1 260736817 ISRMSKPUNJAGGH-HZPDHXFCSA-N 493.423 3.836 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(OC)c(OC)c2)cc1C 408553389 VVXSOGAHVQEEMS-UHFFFAOYSA-N 498.601 3.893 0 40 JHAB O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 408561718 KLKAZGAXOADASU-UHFFFAOYSA-N 451.426 3.961 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)cc3OC)CC2)cc1Cl 408588745 DVXNHGSNZOVWBE-UHFFFAOYSA-N 482.986 3.795 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1cccc(C)c1 408595970 YIRMSWJDNYSSGL-CAOOACKPSA-N 489.322 3.713 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1)Cc1ccccc1 408620750 LMWUOPUPNLBFQU-UHFFFAOYSA-N 458.967 3.856 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1 408654692 KWROGFYQDMYXBC-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(NC(C)=O)c2)C1 408701547 ZNOALHDJUYDZHH-LJQANCHMSA-N 473.595 3.816 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1 408907443 OBVZDCRYSURHFR-SFHVURJKSA-N 450.626 3.598 0 40 JHAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3Br)cc2)C1 409134719 PJYYLUVADAJNMM-MRXNPFEDSA-N 488.382 3.654 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2CC)c1 409354546 HILGNIFRZOVRNR-UHFFFAOYSA-N 481.578 3.777 0 40 JHAB CS(=O)(=O)c1ccc(OCCCC(=O)N2C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)cc1 620856501 AHHKLUAODZCDIP-BETUJISGSA-N 461.424 3.838 0 40 JHAB C[C@@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1)c1ccccc1 891294 MEZYDDRWOUMBJZ-UTKZUKDTSA-N 479.602 3.916 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCCC2)cc1)N1CCCC1 933634 PSMHMKBLBOEZCX-UHFFFAOYSA-N 462.637 3.995 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1F 1265732 LBRKKBYGGQYIQA-UHFFFAOYSA-N 452.511 3.508 0 40 JHAB CCOc1ccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c2ccc(C(C)C)cc2)cc1 2693855 ABQBPPFCPPUJGP-YADHBBJMSA-N 487.647 3.922 0 40 JHAB COC(=O)c1ccc(COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)o1 3310725 ZTNRSJJDZZNJOJ-UHFFFAOYSA-N 463.895 3.902 0 40 JHAB O=C(COC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@H]1CCCc2ccccc21 3335896 VXPFHUQVWATVRV-SFHVURJKSA-N 497.642 3.834 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc12 3376725 KXOYVAPLXUOZNT-UHFFFAOYSA-N 467.478 3.736 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC(F)F)cc1 3525457 HGODXHRJGFQCJY-UHFFFAOYSA-N 467.490 3.892 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(I)cc2)CC1=O 3560153 VOJGDLZMGTYUBS-CYBMUJFWSA-N 450.276 3.682 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 3664787 VIMNWAZAORXKOB-GOSISDBHSA-N 484.574 3.785 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)no1 6551414 GFXKKWQHLPQEGJ-QFQXNSOFSA-N 496.608 3.818 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCc2ccccc21 8582760 NROSQGDLFNHQBX-HSZRJFAPSA-N 474.565 3.829 0 40 JHAB C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc(-n2ccnc2)cc1 8725535 MQMQKUMFURWQGG-QGZVFWFLSA-N 458.609 3.528 0 40 JHAB CCCCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 8816426 NFPXDRXHWKXEOE-QGZVFWFLSA-N 461.559 3.676 0 40 JHAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)o3)cc2C1 8935947 AKRXSOZKFSIFTO-CQSZACIVSA-N 472.592 3.593 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2oc3ccccc3c21 9116515 ASUYUJWDFGVEPE-UHFFFAOYSA-N 459.458 3.588 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9265110 PZBGGSJZXAMBOE-UHFFFAOYSA-N 492.649 3.537 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9302529 NXHKVPCUYOARSA-OLZOCXBDSA-N 462.576 3.812 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 9373521 XBIJUZWVFNDXOR-UHFFFAOYSA-N 450.601 3.588 0 40 JHAB COc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(OC)cc2OC)cc1 9410181 GXYCEFGTXHQJOY-ATIYNZHBSA-N 458.470 3.793 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)C(C)C)c1 9503999 ZGSIVDDRUBVNOW-DEOSSOPVSA-N 488.028 3.846 0 40 JHAB O=S(=O)(c1cccc(Br)c1)N1CCN(c2ncnc3cc(Cl)ccc23)CC1 9670300 LVFSMLLDJFQNNO-UHFFFAOYSA-N 467.776 3.557 0 40 JHAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2 9746224 LKKUWFREDAXTHV-UHFFFAOYSA-N 471.652 3.804 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C 9798686 CICAONHJUNBJLS-UHFFFAOYSA-N 477.594 3.614 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)on2)cc1 9834595 RHYRVZGKKRDDJM-UHFFFAOYSA-N 462.506 3.668 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CNC(=O)C1CCCCC1 9884663 MEBHYIUISGNWAY-UHFFFAOYSA-N 472.563 3.770 0 40 JHAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(C)cc3)cn(CC(=O)Nc3ccccc3)c2cc1OC 9969941 AWDOPWYLMPUASF-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2C#N)cc1 9973188 IWFALERZKIFFHG-GOTSBHOMSA-N 486.480 3.649 0 40 JHAB CCOc1ccc(NC(SCC(=O)Nc2cc(C)ccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973923 ZRRYYHSPWMOIOI-UHFFFAOYSA-N 496.589 3.748 0 40 JHAB Cc1cccc(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973997 FQORJPHIGOFAKE-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(Br)cc2)c(OC)c1 10060077 OYGCGTWSYVIHCP-IBGZPJMESA-N 470.327 3.985 0 40 JHAB CC(C)OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 10128193 DNIALPQMOMJZMM-JXNNMWDUSA-N 474.557 3.833 0 40 JHAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 10232124 BIBAOSNVAPZWJE-NRFANRHFSA-N 461.522 3.694 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](C)SCC(=O)Nc2ccc(C)cc2)cc1 10571012 FXDBXUSQKTWDAY-JKSUJKDBSA-N 457.552 3.584 0 40 JHAB Cc1c(CCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11865476 HDCQVEWMGBTZJT-JOCHJYFZSA-N 498.576 3.728 0 40 JHAB CC1CCN([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccc(Cl)cc2)CC1 11998634 ONRJYQWTSOUNMP-QFIPXVFZSA-N 490.025 3.610 0 40 JHAB C[C@H]1CCc2c(sc3nc([C@H](C)Nc4ccc(NC(=O)CN5CCOCC5)cc4)[nH]c(=O)c23)C1 12557344 YHPQFRKTSWBXFG-HOTGVXAUSA-N 481.622 3.553 0 40 JHAB CCCCn1c(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)nnc1[C@@H](CC)N(C)C 12635144 PSZNZPWKRQAKJN-MRXNPFEDSA-N 469.558 3.741 0 40 JHAB COc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12786859 BEOLFEUZNIRZON-UHFFFAOYSA-N 474.561 3.713 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)C1=O 12813360 RVGRKTCXISSYCO-OAQYLSRUSA-N 464.305 3.560 0 40 JHAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cc(Cl)cc(Cl)c1 12997869 SDQMTXNHFSKWKZ-UHFFFAOYSA-N 484.361 3.715 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13031027 HGFCEBPVYNJJAS-AREMUKBSSA-N 488.567 3.898 0 40 JHAB CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1=S 13071665 YLNQUWGCWDUBLC-UHFFFAOYSA-N 475.640 3.781 0 40 JHAB CC(C)c1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2cnn(C(C)C)c2n1 13125907 YMJCIHQFPSKUOP-UHFFFAOYSA-N 496.058 3.997 0 40 JHAB O=C(O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 13265011 BMPUXKQLUHYIHB-UHFFFAOYSA-N 476.963 3.954 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=O)c4cccc(I)c4)cc3)nn12 13954809 MQDOKFRQYMGSGX-UHFFFAOYSA-N 489.342 3.950 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1 14401065 WCBSOUSDONXLGN-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]1[C@@H]1CCCN12 15998936 CTJUCMWBVGATGH-GDNALLQQSA-N 479.964 3.503 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1 16640334 RXKKFWVUXLPBDM-OAQYLSRUSA-N 482.581 3.611 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 16691596 RVGXSBWIKPKFMY-GOSISDBHSA-N 487.622 3.941 0 40 JHAB COc1ccc(-c2ccc(=O)n(Cc3nc(-c4cccc(Br)c4)no3)n2)cc1OC 16845660 GGAPOOGAFJXKQM-UHFFFAOYSA-N 469.295 3.788 0 40 JHAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 17305503 NUIHNTJXABDUAU-UHFFFAOYSA-N 468.575 3.957 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccn2)cc1 18195099 STUGPOIOLMSIHI-QFIPXVFZSA-N 460.559 3.664 0 40 JHAB CC1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C)C4)CC1 20392024 KOBLVBLQVCVMKQ-UHFFFAOYSA-N 468.648 3.786 0 40 JHAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccccc3Cl)[C@H](O)[C@H]2[C@@H]1C 20466775 PKKCDUIOERLIKX-ZUBMQDRXSA-N 465.034 3.547 0 40 JHAB biogenic,in-vitro Cc1cc2c(cc1CNC(=O)CSc1nnc(-c3c[nH]c4ccccc34)n1C)OCCCO2 21723355 UMCMWQXNDZIMIU-UHFFFAOYSA-N 463.563 3.842 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(Br)cc1 22252682 JBGJJDGQXWSXCO-UHFFFAOYSA-N 457.346 3.505 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc2sc(C(=O)OC)cc2c1 22253157 VNHVWYTXYKGDFF-UHFFFAOYSA-N 492.575 3.743 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2cccc(F)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697718 IZVQWBJFLJHGCV-VWLOTQADSA-N 469.532 3.699 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccc(C)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697762 KNLKTSVFKDPLNC-AREMUKBSSA-N 465.569 3.868 0 40 JHAB O=S(=O)(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 22908002 CUEAHYXGHKZGIB-HXUWFJFHSA-N 456.589 3.597 0 40 JHAB C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 23053375 YWHPPUPUJXMDQS-ZFGQVMFLSA-N 453.583 3.947 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnc3ccc(C)cn3c2=O)CC1 23099010 SOGMPMFOLIMDJN-NRFANRHFSA-N 465.525 3.731 0 40 JHAB COc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23994836 FPMNRPGSCGVOLD-UHFFFAOYSA-N 494.646 3.631 0 40 JHAB CCCCn1nc(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(OC)c(OC)c3)c2C)ccc1=O 24673186 IPBPPXHHBYMRLI-UHFFFAOYSA-N 495.576 3.761 0 40 JHAB CCn1c(CCC(=O)N(C)Cc2ccc(C)cc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 25061809 DKXLPAIEKJCGMR-UHFFFAOYSA-N 456.612 3.515 0 40 JHAB O=C1CN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c2ccccc2N1 26110262 HGOIFQIIXKVPJL-HNNXBMFYSA-N 482.389 3.521 0 40 JHAB Cc1c(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cccc1C(=O)N1CCc2sccc2C1 26408058 BROKXBNVHTVTEO-MBSDFSHPSA-N 455.605 3.648 0 40 JHAB COc1ccc(OC)c(CN(Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)C2CC2)c1 27605320 KXVZTMYQYDBAHX-UHFFFAOYSA-N 456.543 3.789 0 40 JHAB COc1c(C)cnc(CN2CCN([C@H](C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)c1C 31807884 MBERFRKAHLBDQX-NRFANRHFSA-N 487.398 3.894 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21 32615666 STUAHMHRKMLQLK-UHFFFAOYSA-N 489.601 3.866 0 40 JHAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccc(Br)cc2c(=O)n1C[C@H](C)O 32947248 NTFUYVZDKPDSOX-QWHCGFSZSA-N 492.395 3.668 0 40 JHAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(SC)c4)nc3s2)cc1 32996118 RZCICRFYPHMDGL-UHFFFAOYSA-N 453.549 3.870 0 40 JHAB COc1ccc2c(CC(=O)NCCN3C(=O)S/C(=C/c4ccc(F)cc4)C3=O)coc2c1 35124972 KISLLLNTOBPGOR-KEBDBYFISA-N 454.479 3.976 0 40 JHAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)nnc12 35528710 RCKXEQXZDDSVPF-UHFFFAOYSA-N 499.040 3.759 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1 36398147 OYTZASZLPVTZRE-UHFFFAOYSA-N 473.508 3.948 0 40 JHAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1 40149391 LQFUQNXPEOKDOO-HNNXBMFYSA-N 478.354 3.828 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 44791458 BREKJIGENKYZSU-UHFFFAOYSA-N 481.593 3.526 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c(Cl)c1 44900344 ZLWYWFKFBWKTLY-MRXNPFEDSA-N 480.970 3.565 0 40 JHAB Cc1ccccc1OCC(=O)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57316719 QHRQVJUKFBNIDQ-UHFFFAOYSA-N 475.895 3.807 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(C)c3C)Oc3ccccc32)cc1 64986272 AYBGLBFRISUMDI-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 67291150 IRSLIHUTJPCACX-UHFFFAOYSA-N 489.553 3.591 0 40 JHAB Cc1ccc(F)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C 67323253 YIGYCIFIFVKDPW-UHFFFAOYSA-N 464.270 3.827 0 40 JHAB COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(C)cc(=O)c1O 96115183 SYMRPTANTKXMGR-NRFANRHFSA-N 450.487 3.905 0 40 JHAB biogenic COc1ccc(C2=NO[C@H]3[C@@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c(OC)c1 100204461 PEICCCXUSXMWKM-LPSPBKCASA-N 452.894 3.532 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@@H]3C2=O)cc1C 101086216 FSZGESCCVBWUMR-ROUUACIJSA-N 481.310 3.609 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N([C@@H]4SC(=S)N(C)C4(C)C)O[C@H]3C2=O)cc1 102670964 XOYSPRJATMPPTQ-JZJXAQOMSA-N 483.615 3.610 0 40 JHAB COc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113936282 XQWCVBDLSKOPAY-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222401829 YRWRUQWETBRQIA-XMMPIXPASA-N 487.666 3.873 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222542421 KPZCYOCIYCLXSQ-QFIPXVFZSA-N 494.057 3.601 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 222668312 RPYHCNJBFMTDMP-UHFFFAOYSA-N 468.575 3.553 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCc2ccccn2)cc1 222956359 QJVXABGDRMHWAN-GOSISDBHSA-N 467.953 3.856 0 40 JHAB CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(OC)c(C)c1 223175608 QNOBMIFRPYCUAZ-IBGZPJMESA-N 462.568 3.546 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223253815 MDSMOSZNEQRKPH-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223510022 SDYVBACNGOWKFF-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 223999782 PLHBGMVNBZIWPF-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc(N2CCCC2=O)c1)S(C)(=O)=O 224358745 NQWRKIYIAIPVNH-UHFFFAOYSA-N 478.014 3.638 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c(I)c1 225021896 QZJQXRZONTVORZ-AWEZNQCLSA-N 464.303 3.761 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225156353 ZJZFNHSBXDZUBK-HSZRJFAPSA-N 463.578 3.705 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225484233 AJBOWLGKQNJDBH-IBGZPJMESA-N 494.057 3.665 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225649721 UQJJNBPTNNOUNP-SIKLNZKXSA-N 491.629 3.622 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)ccc21 225699900 PNJNVHUBGAYHML-UHFFFAOYSA-N 464.956 3.607 0 40 JHAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccc(CC(=O)N2CCCC2)cc1 225919376 BCWIOGGGGOVDJK-UHFFFAOYSA-N 468.351 3.568 0 40 JHAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1 226012187 LOFUPQLWSQIKDQ-UHFFFAOYSA-N 481.607 3.623 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 226083606 AHSGUEHQOHVEOV-NVXWUHKLSA-N 481.412 3.736 0 40 JHAB COc1ccc(CN(CC(=O)O)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(C)cc2)cc1 257338882 YZGXNPVCRMELTF-VWLOTQADSA-N 472.541 3.684 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 260809585 SAXLGUZNRQSTOP-OAQYLSRUSA-N 485.650 3.627 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)cc2)cc1Cl 408556975 FPHLGLKUQGNZNU-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)CC)cc2)cc1 408583773 JYTDECUYRZLGRD-KRWDZBQOSA-N 462.568 3.738 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 408585261 YGQHTUAOJCMSEG-UHFFFAOYSA-N 479.558 3.804 0 40 JHAB CCOC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408593215 LWDGLSLHXDVLAF-UHFFFAOYSA-N 457.474 3.785 0 40 JHAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408598164 XOESMKQDARCJBL-HXUWFJFHSA-N 459.365 3.977 0 40 JHAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)c1 408615180 MWPHMUCQPIAMOL-LJQANCHMSA-N 461.518 3.583 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 408656003 FBHRLVXPLNPWNF-DBVUQKKJSA-N 464.518 3.806 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c(OC)c1 408668903 VUKYJZATWAAANU-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408670275 ZDTFJRQXVOVBIF-UHFFFAOYSA-N 470.522 3.941 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409057756 MCRGNSOEFSRBLA-NGTVUAHZSA-O 452.893 3.504 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409408421 CMVRLWVRPZTWHC-UHFFFAOYSA-N 478.998 3.645 0 40 JHAB COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O)c1ccnn1C(C)C 524731352 UGAGSSOXTGLNFC-WGDIFIGCSA-N 495.532 3.801 0 40 JHAB biogenic Cc1cc(Nc2ncc(-c3ccccc3)s2)nc(C2CCN(C(=O)CN3CCN(C)CC3)CC2)n1 585262844 AKKKNVCSBQUBPU-UHFFFAOYSA-N 491.665 3.606 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCCN1CCCC1=O 585281440 JKVPNBIIEVMXNW-UHFFFAOYSA-N 486.584 3.632 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cnc(C)cn2)Cc2cc(F)c(F)cc21 643550633 DJNJZWINVRFJOP-UHFFFAOYSA-N 473.568 3.953 0 40 JHAB CC(C)N1CCOCCOc2ccc(C(=O)N3CCCN(C)CC3)cc2Cc2cccc(c2)C1 643580181 PDVMVODFKVVNOK-UHFFFAOYSA-N 465.638 3.675 0 40 JHAB CC(C)Oc1ccc([C@H]2CN(C(=O)c3ccccc3CN3CCOCC3)[C@@H]3CCNC[C@H]23)cc1 2037814201 AVGWCOUDBKIISR-ZONZVBGPSA-N 463.622 3.524 0 40 JHAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2c(C)nn(C)c2C)Cc2ccccc21 2037916207 UWGICYZWMIHCRF-UHFFFAOYSA-N 467.658 3.713 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2C)cc1 650811 PTCBRJVOANJSEF-UHFFFAOYSA-N 459.959 3.988 0 40 JHAB CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 955892 FPBGJOZGXQSQMK-HXUWFJFHSA-N 455.902 3.766 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc(Cl)cc2Cl)cc1 1015603 DDJKAVPFWDHXEW-GOSISDBHSA-N 471.406 3.788 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccccc1)C1CCCCC1)OCO3 1375785 ASWQXUCLHKSSAJ-UHFFFAOYSA-N 472.549 3.627 0 40 JHAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H](O)c2ccccc2)cc1 2372609 VTSOZJPJJSGFPA-OFNKIYASSA-N 455.466 3.858 0 40 JHAB Nn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(F)cc1 2396716 RPGABHQOAINRDW-UHFFFAOYSA-N 458.263 3.570 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1C 6410239 JNQPKYFZYJZTQU-NRFANRHFSA-N 479.602 3.929 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)CC1 9091487 ZOYQCJAMYGHTIH-OAHLLOKOSA-N 480.030 3.988 0 40 JHAB C[C@H]1CSC(N(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccc(Cl)cc2)=N1 9125585 MZGVCBXKHJKCFG-LSDHHAIUSA-N 471.966 3.989 0 40 JHAB COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N(C)C 9222811 CWFOAFFNNOGHOU-NRFANRHFSA-N 478.574 3.536 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Nc1ccc(F)cc1 9253599 UFPHTNFATUOVAS-UHFFFAOYSA-N 469.538 3.520 0 40 JHAB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 9320173 NADAMMMMTDIMII-OYSWMMLKSA-N 457.917 3.924 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 9340867 XMVXLSFYUMFIBS-FDDCHVKYSA-N 487.961 3.956 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 9367790 AHNBIUZWUXUOAN-IBGZPJMESA-N 483.565 3.885 0 40 JHAB Cc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)NCc1ccccc1 9377267 ZIXLDURZQWKPBA-QFIPXVFZSA-N 467.591 3.633 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1 9378519 HFWZGOWEMMBVQI-UHFFFAOYSA-N 489.594 3.579 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1 9439064 LZWQHFGSYKKSFX-UHFFFAOYSA-N 480.612 3.923 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cc(C)c2ccccc2n1 9509700 HOBPVKBPCOAFKK-UHFFFAOYSA-N 471.604 3.603 0 40 JHAB Cc1cnc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)s1 9642842 FPJZLMLVDLTSAC-UHFFFAOYSA-N 499.614 3.584 0 40 JHAB CSc1ncc(C(=O)OCC(=O)c2ccc(CCCNC(C)=O)cc2)n1-c1ccccc1 9714841 ICGBHKOBHJHYMG-UHFFFAOYSA-N 451.548 3.703 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1 9720873 XYTFEENERFYPIX-UHFFFAOYSA-N 473.392 3.956 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1 9764762 SUJZZXPDAYFTTD-QHCPKHFHSA-N 482.577 3.699 0 40 JHAB CCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 10102068 RNRYVCRBZUGCFO-UHFFFAOYSA-N 479.968 3.929 0 40 JHAB CC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1 10253710 RLUNQCQFAWZGSO-UHFFFAOYSA-N 465.547 3.719 0 40 JHAB C[C@@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 12482601 ROGOBGUFLXSWJK-TWLOVUBOSA-N 466.409 3.561 0 40 JHAB COc1ccc(-n2ccnc2SCC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 12547307 FCSDTLQTMVETMC-UHFFFAOYSA-N 464.591 3.916 0 40 JHAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc2c(c1)OCO2 12772075 PGGWRBNCOVQKCN-ZDUSSCGKSA-N 465.428 3.616 0 40 JHAB Cc1ccc(-c2nnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2CCC(=O)O)cc1 12783684 LODIAPZQNAJFPE-UHFFFAOYSA-N 465.984 3.948 0 40 JHAB CCCCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12817488 WVFWXSBZHZQOGC-UHFFFAOYSA-N 480.491 3.794 0 40 JHAB Cc1nc(C(=O)Nc2ccnn2Cc2ccccc2Br)nn1-c1ccc(F)cc1 12870382 RVAFEECTNNJCIF-UHFFFAOYSA-N 455.291 3.974 0 40 JHAB O=S1(=O)CC[C@H](N(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1 13014606 QJXFCJQKDIQKGJ-JZSMFLHNSA-N 493.691 3.511 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13030742 QLVRYNFBRIRFPM-DEOSSOPVSA-N 476.606 3.820 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O 13116137 YGBHPEFQFYTOFG-OAQYLSRUSA-N 499.873 3.790 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccc(Cl)c(Cl)c2)Oc2ccccc21 13682953 UPCOKTJVYGMFGX-IBGZPJMESA-N 489.446 3.960 0 40 JHAB CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C 14108934 VJMJAGORUQBHDX-OXQOHEQNSA-N 466.611 3.557 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc(OC)c(OC)c3)n2C[C@H]2CCCO2)cc1 14137703 XJKMDAQRAFQMLS-HXUWFJFHSA-N 498.605 3.558 0 40 JHAB C[C@H]1c2ccsc2CCN1C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 14167803 ACBIKHYSRAAZAS-YWZLYKJASA-N 482.631 3.930 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c1 15180016 VOWYTYNKLATPQJ-UHFFFAOYSA-N 484.622 3.689 0 40 JHAB COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCCO4)o2)cc(OC)c1OC 15227991 GHTXOFQAOSHRKU-UHFFFAOYSA-N 473.507 3.655 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)cc1 15940995 MKMWZABSVQKJDI-DEOSSOPVSA-N 467.591 3.919 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OC(F)F)c(OC)c1 16740774 DXZQRTYWVDQCGQ-LJQANCHMSA-N 457.437 3.824 0 40 JHAB CCOC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)OCC 16978401 TVADNSHPOHAXAN-BGYRXZFFSA-N 474.550 3.865 0 40 JHAB O=C(CN1CCN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC1)Nc1cccc(F)c1 18403370 NVDRWVJTUPQFJQ-UHFFFAOYSA-N 490.910 3.768 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(C)c2)cc1 19856438 OHFUBEKBKYSRAH-UHFFFAOYSA-N 452.532 3.544 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 19856573 REHUZEYHJUYTGL-UHFFFAOYSA-N 488.949 3.589 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)cc1OC 20005274 OOTZYTJYFYVXPK-QFIPXVFZSA-N 468.575 3.849 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008987 DEAGGFSQKYHTKH-QHCPKHFHSA-N 496.585 3.709 0 40 JHAB CS(=O)(=O)N1CCC(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 21896948 FGXQDJHJEIRECF-UHFFFAOYSA-N 473.982 3.908 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)NC[C@@H](c4cccs4)N4CCOCC4)CC3)c2c1C 22409227 IUMRIZBVGAAYGI-IBGZPJMESA-N 485.679 3.776 0 40 JHAB Cc1ccccc1[C@H](OC[C@H](O)CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 22933890 RQVMTNHOAKTURR-FUFSCUOVSA-N 498.627 3.516 0 40 JHAB Cc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(C[C@H]3CCCO3)C4=O)cc(=O)oc2c1C 24200723 LXVQXDPUVDAXJG-GOSISDBHSA-N 461.470 3.542 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1 24385362 ITMJZAUWXISMSG-GOSISDBHSA-N 472.588 3.985 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C(C)(C)C)cc3)CC2)cc1 24778126 KGUWUIFWYHYRRI-VGOFMYFVSA-N 454.592 3.733 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 25732529 WDCCOZHLFSKHHS-UHFFFAOYSA-N 463.625 3.660 0 40 JHAB O=C(CSCc1ccc(Cl)s1)N1CCC(NS(=O)(=O)c2cccs2)CC1 25905239 KZKQLNYLXCBXGW-UHFFFAOYSA-N 451.060 3.666 0 40 JHAB COc1c(C)cnc(CN2CCN([C@@H](C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)c1C 31807880 MBERFRKAHLBDQX-OAQYLSRUSA-N 487.398 3.894 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640290 DGKNVNDZHPUZGM-SFTDATJTSA-N 457.621 3.634 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](CN(C)C)c2ccccc2)cc1 32772445 DJVNRWQDUXJZQZ-QFIPXVFZSA-N 467.591 3.553 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCCN12 35840172 LFDIDPHFTVIRKW-HMSHQKHKSA-N 470.356 3.839 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)NC(=O)C2CC2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 36837364 QMYUMWJUTARIFQ-CYBMUJFWSA-N 483.562 3.964 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39759494 NBYAZHXJPFJHGP-UHFFFAOYSA-N 480.005 3.531 0 40 JHAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N[C@@H]1CCCc2c1cnn2C(C)(C)C 40157428 BPJSUMSNZGINQH-XJKSGUPXSA-N 472.533 3.518 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 44848965 XWHDWNDPDAUUCK-UHFFFAOYSA-N 486.903 3.627 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c(Cl)c1 44900007 DBCLAFFJJMQILD-UHFFFAOYSA-N 463.314 3.714 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccco2)CC1)c1cccs1 45871345 NEUDQSGBRPXEMZ-QFIPXVFZSA-N 462.575 3.508 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NCCCc1ccccc1 57491911 UZUJIWHBNRTXFU-UHFFFAOYSA-N 453.951 3.616 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCCC[C@H]1CNC(=O)OC(C)(C)C 60269264 FWXGEQLTCXXIRQ-QFIPXVFZSA-N 469.630 3.544 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64985992 WRDLPYLJHBVEIC-HSZRJFAPSA-N 480.542 3.685 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc1 67217997 VCVPXYBRFHOTBA-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)NCc1ccccc1Cl 67219469 BBBMNJGYMMRXRR-UHFFFAOYSA-N 483.933 3.828 0 40 JHAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 89781024 YJYCTWIBXVJFTQ-UHFFFAOYSA-N 457.335 3.603 0 40 JHAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31 100901951 WAIVVPIJQYNADL-PIQGRLPUSA-N 494.569 3.959 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@@H](C)C(=O)NC(C)(C)C 222705942 DQQOFXPVMKDTOJ-NRFANRHFSA-N 487.666 3.728 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21 223007135 IJPOZPQFOXTNBS-NRFANRHFSA-N 472.950 3.621 0 40 JHAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1OC 223408621 JRRKFBOTQKLQED-QHCPKHFHSA-N 464.537 3.989 0 40 JHAB Cc1ccc(-c2noc(CNC(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)cc1 224177232 XJPFCABCCZSNSO-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1C 224365127 IACLZROMVJSGQB-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB CC(C)(C)c1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 224611652 PKXWBQVVZPABNY-UHFFFAOYSA-N 457.640 3.662 0 40 JHAB CCCc1ccc(OCCNC(=O)CCCN(c2ccccc2OCC)S(C)(=O)=O)cc1 224699781 IWXAXGSIHAGQJI-UHFFFAOYSA-N 462.612 3.779 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1OC 224778164 YPDAGCDZOSTFCV-UHFFFAOYSA-N 454.976 3.528 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 225185460 VXTCZTRFYCMRHX-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1NS(C)(=O)=O 225449882 GROSMAZNNKOCAE-SFTDATJTSA-N 455.609 3.586 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3Cl)CC2)cc1 225494588 GTJKOVITITXDPS-UHFFFAOYSA-N 483.055 3.799 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)s2)cc1 225595137 HLYQIIPROGNOPO-GFCCVEGCSA-N 466.972 3.660 0 40 JHAB COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225752383 QMIBIYVQHDFDOL-QGZVFWFLSA-N 484.599 3.866 0 40 JHAB COc1ccccc1CN1CCCc2c(C)nc([C@H]3CCCN3CC(=O)Nc3cnn(C)c3C)nc21 257296987 RFHJVXXBDKRIQP-HSZRJFAPSA-N 489.624 3.564 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)C(C)(C)NC(=O)c3ccccc3)C2)cc1 257329718 XLFHOBYCRSYVCQ-FQEVSTJZSA-N 473.577 3.649 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(C)cc2C)cc1 260888273 AFJRMMNKMCMWEK-NRFANRHFSA-N 480.586 3.763 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 408653035 HFFOBHYCCBAYSD-FQEVSTJZSA-N 466.534 3.597 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1 408737320 NLVKDQADSBMQRS-KRWDZBQOSA-N 461.312 3.916 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(O)c(Cl)c3)c2=O)=N1 409044073 GMPSTHCLWQRVFD-DPWKNNTCSA-N 489.380 3.811 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409144678 ZTDYYSIHAYDYQE-KRWDZBQOSA-N 468.531 3.530 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 409393112 VKKCHHOOIOGJFN-UHFFFAOYSA-N 480.542 3.632 0 40 JHAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CCN3CCCC3)CC2)CN(C)C1=O 643563723 PODTWHXSGAXHDH-JOCHJYFZSA-N 455.643 3.733 0 40 JHAB COc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cc1 643571327 GJAQAXQATCLENO-UHFFFAOYSA-N 466.578 3.927 0 40 JHAB COc1ccc(-c2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)c(OC)c3)c2C)cc1 643586773 CIZSCIXMEWXDHR-UHFFFAOYSA-N 496.585 3.952 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1 675649 ZCNDALQLNYRSKX-UHFFFAOYSA-N 452.001 3.887 0 40 JHAB aggregator Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccccc2Br)cc1 917726 ILZFTUZUVXWLMP-UHFFFAOYSA-N 473.396 3.956 0 40 JHAB Cc1ccc2c(c1)[C@]1(S[C@H](C)C(=O)N1c1ccc(I)cc1)C(=O)N2 1610113 DTQXTTPKHWFOOT-ZMZPIMSZSA-N 450.301 3.873 0 40 JHAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c1C 2662103 GLUJCJATLUBBBI-NRFANRHFSA-N 452.338 3.708 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1 3332658 FJJYVRNYQDFWAW-UHFFFAOYSA-N 450.549 3.529 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)c(C)n1C 3533224 BTUICQIOICOZDU-AWEZNQCLSA-N 466.987 3.756 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C(C)C)C(C)C 3573341 PVRIQUQAYYJOSU-UHFFFAOYSA-N 466.534 3.684 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1 6924502 GNTZGZHFAYXOER-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c2nnn(Cc3ccccc3)c2n1 8685864 JDECPQAKEMBILM-QGZVFWFLSA-N 477.594 3.885 0 40 JHAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2nccn2C)c1 8719877 XRZLJVAUNPINJQ-GOSISDBHSA-N 455.458 3.524 0 40 JHAB Nn1c(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)nnc1C(F)(F)F 8861794 IEGUVQCZWAURFF-UHFFFAOYSA-N 459.457 3.594 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1 8995094 BDCDEUJHWNIRRG-MHZLTWQESA-N 488.588 3.954 0 40 JHAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21)C1c2ccccc2Oc2ccccc21 9016733 HHNHHBMEYZLABH-UHFFFAOYSA-N 495.514 3.834 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c1 9124555 CPSDRASLFCVBML-UHFFFAOYSA-N 454.552 3.764 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1 9193478 OZMVHSZGVMUIFJ-HSZRJFAPSA-N 472.549 3.931 0 40 JHAB CN(C(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O)[C@H]1CCCc2ccccc21 9222496 OXDPSPKNBKBAGH-CVDCTZTESA-N 470.367 3.752 0 40 JHAB CC1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC1 9283016 WHSOEBMUHILJSB-UHFFFAOYSA-N 476.982 3.507 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)cc1 9405302 OXAZYWINQSGTGR-UHFFFAOYSA-N 467.938 3.628 0 40 JHAB COc1ccc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(OC)cc2OC)cc1 9410182 GXYCEFGTXHQJOY-GJZUVCINSA-N 458.470 3.793 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCO2 9447741 HEEGQIAFEJOLKU-REWPJTCUSA-N 495.576 3.857 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2nc3ccccc3nc2N2CCCC2)nn1-c1ccc(Cl)cc1 9514514 FSXPZFQVRRZAFC-UHFFFAOYSA-N 460.925 3.990 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccccc2)sc(C(=O)N(CC)CC)c1C 9562147 XNMHBCGEQISCHJ-UHFFFAOYSA-N 490.578 3.666 0 40 JHAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9729971 PWSXSFQYDJMSIW-LADGPHEKSA-N 480.524 3.798 0 40 JHAB Cc1cccc(-n2c(SCC(=O)Nc3nc4ccc(F)cc4s3)nnc2N2CCOCC2)c1 9847196 DIOLAXUTXHGHAO-UHFFFAOYSA-N 484.582 3.892 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)c(C)n1C[C@@H]1COc2ccccc2O1 9882475 ZXCOXRGMNMPKDE-CJAUYULYSA-N 463.486 3.511 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)CC1 9884612 AOFGFFKBHSZNJY-DAFODLJHSA-N 470.909 3.730 0 40 JHAB Nc1c(C(=O)Nc2ccc(Br)cc2)nnn1Cc1ccc(Br)cc1F 9938836 YQHAIOXOKIDSKF-UHFFFAOYSA-N 469.112 3.825 0 40 JHAB COc1ccc2cc(C(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)c(C)nc2c1 10725898 AKHUNUJTFXWRDP-UHFFFAOYSA-N 451.523 3.503 0 40 JHAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)c1 11079221 FLPLKKNYOKQKKS-UHFFFAOYSA-N 484.477 3.825 0 40 JHAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1)OCCO3 11089286 JRSIMXLULWTRIC-KRWDZBQOSA-N 470.591 3.737 0 40 JHAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl 11603707 VUNXHTZJGSSUAB-CYBMUJFWSA-N 456.923 3.536 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 12489309 QKGKWDYMPZTNIO-XUZZJYLKSA-N 477.586 3.548 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498132 KEUXWOYRIDJUSH-CMCWBKRRSA-N 454.548 3.503 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CN[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)cc2)CC1 12533930 STSQUHPKPJBDMA-HHHXNRCGSA-N 466.626 3.915 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 12568378 DBOOQDLRHDDDME-DEOSSOPVSA-N 479.602 3.988 0 40 JHAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F)c1ccccc1 12605600 RTGCTKBHAKDLDZ-UHFFFAOYSA-N 478.514 3.603 0 40 JHAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 12767299 JAZIQOIJRIHSBO-UHFFFAOYSA-N 482.577 3.968 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)N(C)C)c1 12923376 VVCAOAKWVFBOBO-XMMPIXPASA-N 457.530 3.524 0 40 JHAB Cc1ccc(-c2nnc(CCC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)o2)cc1 12987030 AZJYDZYAPGDDPZ-UHFFFAOYSA-N 490.585 3.664 0 40 JHAB Cc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 12998471 AMMHQYMYFGYWTD-UHFFFAOYSA-N 469.390 3.798 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)c1 13039139 DEHKZXAZRZDBHX-WYMLVPIESA-N 473.595 3.516 0 40 JHAB CC[C@H](C)[C@H](C(=O)OCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC)c1ccccc1 13063336 ZXYUUGFFSOMGLY-DFBJGRDBSA-N 499.633 3.950 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc(C)cc2)C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)cc1 13086334 HSIQQXBBBNCJGB-MUUNZHRXSA-N 470.573 3.680 0 40 JHAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 13121228 VFZLAHUEVUCYKW-AREMUKBSSA-N 473.485 3.699 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1 13364828 RJQBXDUMMRNNNG-UHFFFAOYSA-N 451.527 3.688 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccccc1 13646882 XHIGMMJCAVVBRW-UHFFFAOYSA-N 473.639 3.519 0 40 JHAB O=C(Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1)NCc1c(F)cccc1F 13654775 GLZXCZWHHQAOME-UHFFFAOYSA-N 462.499 3.984 0 40 JHAB Cc1csc(N(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2ccccc2)n1 14129061 SHIKNVASZREQIT-UHFFFAOYSA-N 457.577 3.759 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCCc1cccc2cccnc12 14139113 SPFMPBWZPXDTIS-UHFFFAOYSA-N 459.571 3.994 0 40 JHAB COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc4c(c3)CCC(=O)N4)c2C)cc1 15583617 GKRKTDBCFCYSPK-UHFFFAOYSA-N 460.486 3.805 0 40 JHAB COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c(OC)c1 15743009 LQSPEKYEDCVGNQ-UHFFFAOYSA-N 484.530 3.918 0 40 JHAB CC(C)(C)c1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1 15824878 DOBDYALJUBYODG-UHFFFAOYSA-N 459.529 3.610 0 40 JHAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 15940946 DOMKYYNVYPUVAU-UHFFFAOYSA-N 471.966 3.599 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 16517271 AKTIPBMIZURKGG-UHFFFAOYSA-N 466.987 3.722 0 40 JHAB Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc12 17052461 VCRCKPKBSZOETE-UHFFFAOYSA-N 466.588 3.542 0 40 JHAB CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 17167684 BCSWAMXPSSVQED-SXGWCWSVSA-N 496.276 3.931 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CCc4ccncc4)CC3)C2=O)cc1 19890235 ZCHLGGSUCJGSPV-RUZDIDTESA-N 464.610 3.533 0 40 JHAB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 19923715 LXLJYIUZMHGZAJ-WOJBJXKFSA-N 467.953 3.908 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)c(C)c1 20004312 RTYGWLYMLUJFDM-DEOSSOPVSA-N 450.604 3.860 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 20014699 WDEUUIAFYBWMEM-ZDUSSCGKSA-N 475.394 3.899 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 20018475 ZVPRWNCPUJODBW-OAHLLOKOSA-N 466.987 3.635 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20042117 JYWJSFRWYCFFGU-UHFFFAOYSA-N 475.614 3.909 0 40 JHAB COc1ccccc1N1CCN([C@H](c2ccccc2)c2nnnn2CCc2ccccc2)CC1 20142206 WDORARNTCODBGU-AREMUKBSSA-N 454.578 3.836 0 40 JHAB C[C@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccc(F)cc1 20488387 PUVLUCFVSBNCJG-FQEVSTJZSA-N 481.593 3.823 0 40 JHAB O=S(=O)(c1ccccc1)c1nc(/C=C/c2cccs2)oc1NCCCN1CCOCC1 20573653 LWQXYGBQKXGGCO-MDZDMXLPSA-N 459.593 3.874 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c(OC)c1 22231707 TZGPEVZMXDOGDW-UHFFFAOYSA-N 484.574 3.996 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)NCc1ccco1 23909327 FSBSTFOONJJZIF-UHFFFAOYSA-N 491.613 3.581 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCCOc2ccc(Cl)cc2C)NC(=O)N[C@@H]1c1ccco1 24002449 BGHRPZYJIHTNBI-OAQYLSRUSA-N 476.913 3.815 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1 24716087 YTGAWUSZYFYPRE-JOCHJYFZSA-N 470.932 3.727 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 24751386 GVIDHHDKSHOWSY-JOCHJYFZSA-N 488.581 3.848 0 40 JHAB Cc1c(N2C[C@](O)(c3ccc(Cl)cc3)[N+]3=C2CCCCC3)c(=O)n(-c2ccccc2)n1C 27525028 CDVFSGLKHPPJPN-VWLOTQADSA-N 451.978 3.788 0 40 JHAB O=C(Nc1nc2ccc(Cl)cc2s1)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2 28293473 YJAXZNNHNXIURS-GFCCVEGCSA-N 450.973 3.637 0 40 JHAB O=C(NC(=S)NC[C@H](O)COCCC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 28294320 FYOXNFNSYWSOIH-SXYIGIQMSA-N 451.032 3.928 0 40 JHAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CCN(Cc2cccs2)CC1 30546068 SZXYGPFVGBQJFY-UHFFFAOYSA-N 478.043 3.546 0 40 JHAB Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1 32741511 RESOXYZAEORGES-UHFFFAOYSA-N 495.601 3.848 0 40 JHAB CC(C)CCNC(=O)Cn1c2ccccc2c2ncn(Cc3nc(-c4ccccc4)no3)c(=O)c21 33268008 DTMFEKYMGUKTSC-UHFFFAOYSA-N 470.533 3.612 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(Cl)cc2)c(C)c1 34691003 HELOOVRQJUOWEI-NRFANRHFSA-N 465.015 3.751 0 40 JHAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 34878070 ZJIOYVLMSBJFAF-DZFGPLHGSA-N 451.585 3.632 0 40 JHAB O=c1[nH]c2cc(-c3nc(-c4ccc(Cl)c(F)c4)no3)ccc2c(=O)n1Cc1ccc2c(c1)OCO2 38652301 GERGOLBRURWNDS-UHFFFAOYSA-N 492.850 3.976 0 40 JHAB CC(C)(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1 44872005 VFCBBICFSNPJLI-UHFFFAOYSA-N 457.640 3.662 0 40 JHAB CCOC(=O)C1=C(CN(C)Cc2ccc(OC)cc2)NC(=O)N[C@H]1c1ccccc1OC(F)F 57315389 VPFPFAPGLVODRP-NRFANRHFSA-N 475.492 3.600 0 40 JHAB CCCCN(CC)C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 57503297 ACSMGMBLZVKXDK-UHFFFAOYSA-N 454.918 3.515 0 40 JHAB CN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)C(c1ccccc1)c1ccccc1 58178436 NYSPLSLMRJLJHV-XMMPIXPASA-N 466.541 3.879 0 40 JHAB O=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Br)cc2)N1 59167691 UEBOWABPPFYONF-RIYZIHGNSA-N 452.102 3.971 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 62291325 AVUBYUQQBRDZSZ-UPVQGACJSA-N 484.597 3.810 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)c1ccc(Oc2ccccc2)cc1 62566689 WSGXVOQRTIIWIJ-UHFFFAOYSA-N 482.558 3.785 0 40 JHAB Cn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccc2c(c1)OCCCO2 64986866 FBJVCPWCSKINSN-LJQANCHMSA-N 450.564 3.929 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)N[C@H]1CCc2ccccc21 67219576 UBBXPKHPZWDJGP-IBGZPJMESA-N 475.526 3.662 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2CC(C)C)sc1C 72191770 FDUATJZGQJAHGQ-UHFFFAOYSA-N 490.630 3.850 0 40 JHAB NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)c2cccc(Br)c2)CC1 72230205 KHCJKTNOEQKIPW-UHFFFAOYSA-N 453.793 3.720 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c2cc1Cl 89609034 IHQHFWMBWKXDOP-UHFFFAOYSA-N 468.909 3.540 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)CC2=O)c1C 96585722 GNNAHRIJSYJDFU-IOVUBPJKSA-N 463.559 3.509 0 40 JHAB CC[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)C(C)C 100741801 QYIURQHUQVHWLF-KTRGPKBQSA-N 482.687 3.900 0 40 JHAB CC(=O)N(C)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 100906424 GTRIVNYLIHAWIK-TUKZGULFSA-N 472.387 3.958 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1Cl 103291195 FQHBVYHUYOSLPZ-KRWDZBQOSA-N 476.967 3.650 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222937245 OIYAYHKEYSNCRK-XMMPIXPASA-N 487.666 3.607 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 223491082 URVKCWXJZGWCGQ-IAGOWNOFSA-N 464.584 3.525 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(N(C)C)cc1 223730775 GSIBUXYLXHWJKB-BJKOFHAPSA-N 463.607 3.864 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)s2)cc1 224005418 FSAFPGHAGFRHQQ-HNNXBMFYSA-N 460.581 3.624 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224057296 UDQVWNZHYTVNHH-BVZFJXPGSA-N 496.585 3.846 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 224065671 XGEIUYJWKHEBSY-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 224201884 MHXALASEWYTWLP-UHFFFAOYSA-N 489.396 3.870 0 40 JHAB O=C(CCSCc1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224392250 ZQACQRMQORKDND-UHFFFAOYSA-N 462.637 3.680 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 224768458 DCSIRWODQRVVPU-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB COc1ccc(CCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1OC 224815194 ANEGZBABOSEDPZ-UHFFFAOYSA-N 469.003 3.571 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)cc1Cl 225248179 NNFKSKDCFCBEFG-SFTDATJTSA-N 455.971 3.836 0 40 JHAB O=C(c1ccccc1Cn1ccnc1)N1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 257216269 CTUHTMZWQDYKIA-XMMPIXPASA-N 466.589 3.538 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1 260921068 OGLQFCYKBKXIDY-WTIAFYNJSA-N 462.575 3.810 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C 408558443 JACHSGSMVJXHRS-NSHDSACASA-N 450.866 3.981 0 40 JHAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 408593122 MQCXAILSTFLMPR-XMMPIXPASA-N 484.021 3.578 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccc(Br)cc1 408607322 JYGRWQYOBQQFLJ-UHFFFAOYSA-N 476.190 3.612 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)c(C)c1 408649755 AGGMJTGMAIHBCS-COPCDDAFSA-N 458.514 3.718 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408650487 BAFYKGRFAJBLNP-OAQYLSRUSA-N 480.561 3.911 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C)c4C)c3)C(=O)[C@@H]12 408658256 IKDKXYROQKIWRP-LTLLVOOCSA-N 458.514 3.801 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408660588 USCVTUDDWGKITK-QGZVFWFLSA-N 472.925 3.748 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408661653 BRNZFUOEYYFSKQ-UHFFFAOYSA-N 456.495 3.551 0 40 JHAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409343408 GXAYVRHOBIQTRT-UHFFFAOYSA-N 453.568 3.584 0 40 JHAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCCn1cccn1 585273935 GTVLEBAFYMVEFB-SANMLTNESA-N 451.567 3.767 0 40 JHAB Cc1ncsc1C(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585283189 CHQWTYKTLUSAGG-SANMLTNESA-N 497.592 3.930 0 40 JHAB COc1ccc(OC)c2c1c(=O)c(C(=O)N1CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]31)cn2C 604404088 CBLHXFWDGSDBDT-SHNDDRJUSA-N 477.605 3.591 0 40 JHAB biogenic CN(C)C(=O)C[C@H]1CN(C(=O)CCCc2nc(O)c3ccccc3n2)c2ccc(Cl)cc21 1532215905 GIQYMFKPPMRJAM-HNNXBMFYSA-N 452.942 3.920 0 40 JHAB CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(C)cc1C 783593 SOYIPIGWLWQBDX-UHFFFAOYSA-N 476.620 3.737 0 40 JHAB C/C(Cl)=C/Cn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O 821023 JZFDSCTUJVXKHP-YFHOEESVSA-N 458.143 3.504 0 40 JHAB CC(=O)Nc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 883536 LQPDVHVMBAXLQI-QFIPXVFZSA-N 463.563 3.943 0 40 JHAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)cc1OC 2103963 FSSUTBDDFQJFIS-CUNXSJBXSA-N 491.588 3.685 0 40 JHAB biogenic COc1cc(-c2nc3s/c(=C\c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc(OC)c1OC 2387877 MDEOXYHGSNCTKK-APSNUPSMSA-N 464.330 3.698 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(F)cc3c2=O)cc1 2693216 VSBYCOCAPQCHRM-UHFFFAOYSA-N 484.480 3.760 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)C1 3229023 OGXNMIMYCKIAFA-GOSISDBHSA-N 495.601 3.678 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccccc3OC)o2)c1 3337601 MRZPTILBJOHUIO-UHFFFAOYSA-N 461.565 3.751 0 40 JHAB O=C(COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)NCCc1ccc(Cl)cc1 3416643 SGYJHRWUYOQYOR-UHFFFAOYSA-N 476.916 3.652 0 40 JHAB COc1cccc(NC(=O)[C@@H](Cc2cccc(S(=O)(=O)N(C)C)c2)C(=O)c2ccccc2)c1 3418365 WLRVQESMOFEDOQ-QHCPKHFHSA-N 466.559 3.626 0 40 JHAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(F)cc1 6198460 MYWJCDOGAOVQGM-UHFFFAOYSA-N 470.570 3.589 0 40 JHAB CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1C 6501331 WZGHOSZDIZUFEX-LJQANCHMSA-N 452.559 3.667 0 40 JHAB CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(C)o1 6860631 ZPPZXAKBQLQFLK-NRFANRHFSA-N 497.621 3.838 0 40 JHAB Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2cc1C 8582684 GAAMQQPGKNFQEU-HXUWFJFHSA-N 464.595 3.574 0 40 JHAB COc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)cc1 8923378 KVQSHBWYVYDXNV-UHFFFAOYSA-N 492.557 3.742 0 40 JHAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 9159779 WUWXFDXVBMULET-AEFFLSMTSA-N 490.741 3.708 0 40 JHAB CCC[C@@H](C)c1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191085 NBDVALMUODDUHX-MJGOQNOKSA-N 483.638 3.980 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc2ccccc2[nH]1 9335464 XEOCYIOYCVXQOQ-UHFFFAOYSA-N 456.568 3.928 0 40 JHAB NC(=O)[C@H]1CCCN(C(=O)CSc2nnc(-c3cc(-c4cccs4)nc4ccccc34)o2)C1 9412947 BJFMTOHIYSYXKZ-AWEZNQCLSA-N 479.587 3.829 0 40 JHAB CN1CCCN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)c2nc3ccccc3nc21 9495829 NQICFWLBPDQYPM-UHFFFAOYSA-N 467.334 3.670 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC(F)F)c(OC)c3)CC2)cc1 9509592 CTRRHBGWXRSVLY-MRXNPFEDSA-N 482.549 3.957 0 40 JHAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccccc1F 9519799 PSBRKTQHTYHNHQ-UHFFFAOYSA-N 471.554 3.595 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)C1=O 9580172 WERCTAQYXLLIAS-MUUNZHRXSA-N 470.573 3.519 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)OCCCO2 9670358 XPAUWTRDCICGOP-UHFFFAOYSA-N 458.580 3.984 0 40 JHAB COc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCCC1 9882321 VOYLXHHMIHWZCA-KRWDZBQOSA-N 450.557 3.586 0 40 JHAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(=O)n(Cc5ccccc5)n4)n3)ccc2N1 9884135 BUGYYXALGBLTJB-UHFFFAOYSA-N 457.515 3.552 0 40 JHAB Cc1cccc(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(F)c(Cl)c2)C(=O)CS3(=O)=O)c1 10273674 LPNGTOQSGIIMJW-XMMPIXPASA-N 484.936 3.949 0 40 JHAB COc1ccc(CCNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1 10742255 PMZNTWATPSVNJM-UHFFFAOYSA-N 461.971 3.802 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 12490092 OMCREZOLZFLRGX-RCZVLFRGSA-N 491.613 3.856 0 40 JHAB C[C@H](Sc1ncc(-c2ccc(Br)cc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12603831 XLSGJFLBWBUHNN-LBPRGKRZSA-N 495.424 3.616 0 40 JHAB COc1cc(C(C)=O)ccc1OC[C@H](O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O 12944003 FAODSYOAZGXOKO-JOCHJYFZSA-N 471.513 3.623 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503221 BLEPVUIRRKMAOQ-OAQYLSRUSA-N 498.045 3.570 0 40 JHAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507026 BLKZIAMPTWOWJB-JYFHCDHNSA-N 495.620 3.941 0 40 JHAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cccnc1)NC(=O)c1ccc(Cl)cc1 13575754 DHINZMJZSHIVKU-ODLFYWEKSA-N 451.866 3.851 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1OC 13583456 USYJRDYWHKHRJF-UHFFFAOYSA-N 480.586 3.818 0 40 JHAB biogenic COc1ccc(OC)c(NC(=O)[C@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@@H]3SC2(C)C)c1 13691073 UFBYFKSSLTUIIV-KNQAVFIVSA-N 458.536 3.708 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccccc1 14186347 HACDSKQFHWSUEG-VGBYGFDOSA-N 491.613 3.628 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 15990413 HXWFCGOGBAZVCZ-LMMUWCHVSA-N 457.917 3.924 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)CC1 20111769 HDXSUSHBFHEERM-UHFFFAOYSA-N 462.015 3.536 0 40 JHAB O=C(O)c1ccc(/C=N/NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 20247302 FTWORLLWWKBJBF-DXPRYJPLSA-N 459.527 3.923 0 40 JHAB CN1C[C@@H](NC(=O)COc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464078 CPTFHOQXZANIIM-YJBOKZPZSA-N 462.428 3.576 0 40 JHAB biogenic,in-vitro CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O 20642690 OAQCEPZFDJAGST-HXUWFJFHSA-N 483.638 3.524 0 40 JHAB CC(=O)N[C@@H](CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccs1 21308067 RABXZUIGHUKPSX-SFHVURJKSA-N 451.504 3.935 0 40 JHAB Cc1ccc2nc(CSc3ccccc3NC(=O)CN3C(=O)c4ccccc4C3=O)cc(=O)n2c1 21886791 WDUYDABUKBMUAX-UHFFFAOYSA-N 484.537 3.530 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 22429093 LZMPAVCZKRUTNH-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 22429682 JSPOLRNGZJICMC-SFHVURJKSA-N 454.548 3.777 0 40 JHAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 22928394 TYYGFOXXXOUFRJ-XMMPIXPASA-N 495.672 3.562 0 40 JHAB COc1cc(C(=O)N(CCN2CCOCC2)c2nc3c(C)cccc3s2)cc(OC)c1OC 22998190 FJKOEKSNIAWCBL-UHFFFAOYSA-N 471.579 3.610 0 40 JHAB COc1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 23128278 FYEGMLGAKNGFJD-INIZCTEOSA-N 466.519 3.620 0 40 JHAB COc1ccc(-c2ccc(N3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)nn2)cc1 23143134 PETLJEMYVSMVEJ-UHFFFAOYSA-N 475.568 3.857 0 40 JHAB CC(C)NC(=O)CSc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 23995926 BVHWIKIVLMMVLX-UHFFFAOYSA-N 452.045 3.976 0 40 JHAB O=C(NCCSCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1 24606316 CVXBPSCJVJSRIZ-UHFFFAOYSA-N 459.058 3.852 0 40 JHAB COc1ccc(CCNc2nc3[nH]nc(N)c3c3c2CN(Cc2ccccc2)CC3)cc1OC 24980105 WKKSBUFUWAHBON-UHFFFAOYSA-N 458.566 3.770 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)cs1 25461569 RYIWJSRAQSRLQH-XMMPIXPASA-N 464.522 3.614 0 40 JHAB O=C1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c2ccccc2N1 26110748 OUCIVRQUDWUWLD-CQSZACIVSA-N 482.389 3.521 0 40 JHAB COc1cc(OC)c(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)cc1Cl 29760143 RRQWGNFZHIWIMY-QHCPKHFHSA-N 457.914 3.685 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 32719061 CYECLNQYIBQOMY-UHFFFAOYSA-N 498.539 3.566 0 40 JHAB NC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 36654291 PUMLZQWMCDMQFK-QFIPXVFZSA-N 458.953 3.694 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(C)C1C3CC4CC(C3)CC1C4)n2CC(C)C 40072609 ZFJPNPQUNHHALJ-UHFFFAOYSA-N 483.657 3.558 0 40 JHAB COCc1nn2c(C)c(C(=O)Nc3cc(OC)ccc3OC)nnc2c1-c1ccc(OC)c(OC)c1 40372670 VIBAVTVXZTYEMB-UHFFFAOYSA-N 493.520 3.533 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCN(c4cccc(C)c4)CC3)nc2c1 49006426 HJANAVKBLBGATA-UHFFFAOYSA-N 454.530 3.807 0 40 JHAB COc1ccc(-n2c(SCC(=O)N(C)c3cccc(C)c3)nc3[nH]ncc3c2=O)cc1Cl 51316581 MMNSADYNNQEBON-UHFFFAOYSA-N 469.954 3.834 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1F 57473002 VGNLNWDXAPVHDU-UHFFFAOYSA-N 467.884 3.651 0 40 JHAB Cc1oc(C(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1S(=O)(=O)N1CCCC1 62588353 NTDUEVYBEAQPSG-KRWDZBQOSA-N 488.541 3.581 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccco1)O2 64985552 OPOFWILAZUGTJA-JOCHJYFZSA-N 454.548 3.850 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCCCC2)C1=O 89958975 KULHKDBIXBOBDE-UHFFFAOYSA-N 459.572 3.572 0 40 JHAB O=C(O)[C@H]1[C@H](C(=O)Nc2cccc3ccccc23)[C@H]2O[C@H]1C(Br)=C2Br 100352234 YITMGKVFVZZHQI-YXAMBPQSSA-N 467.113 3.878 0 40 JHAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)C(C)C)cc1)n2CCOC 101120532 FABOWPTYBJBBJC-FCQUAONHSA-N 462.593 3.671 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 101467292 FCLHLNVCCVWCCO-RZRCNZQPSA-N 476.529 3.579 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222795734 COCNUTHCRXYXIT-SFHVURJKSA-N 494.057 3.746 0 40 JHAB COc1cc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c(OC)cc1Cl 222984051 RCSQWIHDGNUJFC-HNNXBMFYSA-N 481.014 3.879 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223670175 WAQXGECIPUPPPQ-XMMPIXPASA-N 487.666 3.793 0 40 JHAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)Nc1ccccc1 223846376 KDSNJSCJRGDFOY-KRWDZBQOSA-N 472.588 3.690 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 224020273 HMUPXICHAPTYRC-DEOSSOPVSA-N 472.582 3.815 0 40 JHAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc3c(c1)CCN3C(=O)C1CC1)CC(C)(C)O2 224290161 PNWMZDPWWPCYDM-HXUWFJFHSA-N 456.564 3.575 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1C(=O)N1CCCCCC1 224328230 DFOMHZFOQCRHBP-UHFFFAOYSA-N 466.600 3.921 0 40 JHAB CCOC(=O)c1c(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)sc2c1CCCC2 224448918 UOTKKNUQWATHME-UHFFFAOYSA-N 494.635 3.997 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCCC2 224652592 MVOPWRCQGUQJHI-UHFFFAOYSA-N 480.608 3.607 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 224997692 ZEJCNVYWLLRVCU-UHFFFAOYSA-N 457.596 3.505 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccccc1 225024433 SMMQGXBBILVTCB-UHFFFAOYSA-N 497.598 3.833 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225158915 OBHYEQFPFXMTIV-DEOSSOPVSA-N 487.666 3.729 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 225188980 QYVWFKHPGXUFRD-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@@H]1C)S(=O)(=O)c1ccc(F)cc1 226056149 MAMILHHODIMMPX-ZDUSSCGKSA-N 455.349 3.577 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C(=O)N1c1ccc(Cl)cc1 247715250 MVZUIMZDNCSXOB-ZJZGAYNASA-N 495.926 3.815 0 40 JHAB CC1(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)CCN(CCc2ccccc2)CC1 257225240 FFKDPENQRZDLOV-XMMPIXPASA-N 460.622 3.697 0 40 JHAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2cccc(Cl)c2)CCO1)N1CCOCC1 257342570 ZPGUMSCKRROFMW-DEOSSOPVSA-N 479.404 3.892 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(c2ccccc2F)CC1 408554013 BBSCZAQVFDNYDX-QFIPXVFZSA-N 481.593 3.728 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)NC1CCCCC1 408557865 OHPKSSRTRYPTGA-UHFFFAOYSA-N 455.624 3.564 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)c(OC)cc1Cl 408589843 GCUPNMMGBJIOJJ-UHFFFAOYSA-N 491.393 3.962 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 408676417 NTWUHPBOSSQIMX-UHFFFAOYSA-N 454.504 3.600 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCCCCC1 408693406 SGUZKYLSAQXYND-FMIVXFBMSA-N 497.661 3.731 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408857902 NMRPMDFLWXXBIR-DLBLZJNESA-N 476.598 3.894 0 40 JHAB CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1 408921671 UGECNEOIDJEGBW-UHFFFAOYSA-N 474.604 3.923 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)cc1Cl 409062261 QXVBHNSMEFOUCW-UHFFFAOYSA-N 488.013 3.820 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Br)cc1 409143463 NICNEIRODIGZJB-LBPRGKRZSA-N 451.704 3.637 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1 409144970 PRYOAZHQTWASSX-MRXNPFEDSA-N 481.578 3.522 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O 409253532 ZLXVGSWXKPMPCD-LDADJPATSA-N 489.513 3.847 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1C 409340059 PRNZVMLICFOWPW-SFHVURJKSA-N 451.596 3.548 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 409411178 FDNFOHIESRIZNZ-UHFFFAOYSA-N 495.601 3.809 0 40 JHAB COc1cc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2oc(C)cc(=O)c2O)ccc1O 524730874 AIOAFUNEBLTVRT-LJQANCHMSA-N 462.502 3.730 0 40 JHAB biogenic C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1 590111650 YJOWLFHPOMJMDK-NDEPHWFRSA-N 497.555 3.946 0 40 JHAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)[C@@H]2CCCCN2)Cc2ccccc21 643556346 IOZRPTIQXHVIRJ-VWLOTQADSA-N 466.601 3.555 0 40 JHAB CCN1CCC(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)CC1 643562735 NNLUNRUXGJCBOW-UHFFFAOYSA-N 469.670 3.981 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCN3CCCCC3)cc2OCCCCCN1 643572629 FYBKQRAQNATEAH-UHFFFAOYSA-N 492.664 3.583 0 40 JHAB CCCc1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)N(CC4CC4)C3=O)C2)on1 2037879007 AYCCOFJXRBTMHF-VIICAESSSA-N 451.567 3.594 0 40 JHAB COc1cc2cc(CN(CCN(C)C)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC 896123 APKAOPISVYHSOZ-UHFFFAOYSA-N 454.596 3.614 0 40 JHAB CCn1cc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cn1 919997 XENODCSVTWMNMP-UHFFFAOYSA-N 481.500 3.805 0 40 JHAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)s1 945158 PVUGLLYKORMMRJ-UHFFFAOYSA-N 452.945 3.572 0 40 JHAB COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3c(c1)n(C)c(=O)n3C)c1ccccc12 1320768 XFTBJZWYYIMVKJ-UHFFFAOYSA-N 479.514 3.672 0 40 JHAB CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O 2111713 YORGVAPIXLFCHD-WNCULLNHSA-N 474.605 3.593 0 40 JHAB biogenic CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2136699 PILODEJWJAFZST-QFIPXVFZSA-N 478.501 3.513 0 40 JHAB biogenic COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N(CCO)Cc3ccccc3)ccc2c1=O 3051968 JXBOHUFBYOYWOW-UHFFFAOYSA-N 475.570 3.751 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1OC 3059365 AKOKZZNXKUVNAN-UHFFFAOYSA-N 481.599 3.915 0 40 JHAB Cc1ccc(CN2C(=O)/C(=c3\sc4nc(-c5ccccc5C)nn4c3=O)c3ccccc32)cc1 3637508 XIIJKSGZFWFHQM-FCQUAONHSA-N 464.550 3.900 0 40 JHAB O=C(NCCCn1ccnc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 8738087 ORXYPNLWSKFDJR-HMMYKYKNSA-N 453.340 3.623 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)sc(C(=O)N(C)C)c1C 8825312 PFLQXEBLTUSPJQ-LBPRGKRZSA-N 492.619 3.917 0 40 JHAB Cc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1S(=O)(=O)Nc1ccccc1F 8848014 DBGYGPNPUPELRZ-UHFFFAOYSA-N 488.566 3.699 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1)NCC1CCCCC1 8879162 KHDLFNNUWYIBHT-UHFFFAOYSA-N 469.607 3.666 0 40 JHAB O=C(Cn1c(CN2CCCCC2)nc2sc3c(c2c1=O)CCCC3)N1CCc2ccccc21 9223319 MNDQYLNMZNMPBP-UHFFFAOYSA-N 462.619 3.912 0 40 JHAB CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(OC)cc(OC)c4)ccn3n2)cc1 9319655 CMODMNVEANXXGN-UHFFFAOYSA-N 476.533 3.998 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)CC1 9355805 ACQOBWNQYXFFGS-HXUWFJFHSA-N 495.601 3.612 0 40 JHAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9427372 HDRRSUGCVNSNRX-UHFFFAOYSA-N 472.375 3.876 0 40 JHAB O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9451917 DSTFASISUMRQSS-UHFFFAOYSA-N 491.900 3.640 0 40 JHAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)sc2c1CCCCC2 9506998 IVPCBKLVBHOBHH-XMMPIXPASA-N 469.563 3.518 0 40 JHAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 9531530 OQRJSRJKHZTFOL-UHFFFAOYSA-N 462.594 3.992 0 40 JHAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9609810 SNVCAOVRPYTNHA-KNTRCKAVSA-N 491.613 3.949 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9712425 YQQNMVTWFDLATB-UHFFFAOYSA-N 458.923 3.842 0 40 JHAB CC(C)Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2c1=O 9713789 DZPZNNLMGSPARU-UHFFFAOYSA-N 482.606 3.870 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(NC(=O)Nc4ccccc4)n3)sc2c1 9784624 BPFWQABAGCFYGJ-UHFFFAOYSA-N 487.588 3.982 0 40 JHAB O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9868290 ZAHFHNYCJOJQQO-UHFFFAOYSA-N 469.544 3.830 0 40 JHAB COCCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1ccc(Cl)cc1 10029750 CDQALSHPASPNQI-UHFFFAOYSA-N 466.972 3.824 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCC(C(=O)N2CCCCCC2)CC1 10030592 ATFMORNMMWIDRQ-UHFFFAOYSA-N 496.608 3.905 0 40 JHAB COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1N1C(=O)c2ccccc2C1=O 10039874 GGKNZDDALMCVSM-UHFFFAOYSA-N 462.458 3.774 0 40 JHAB COc1ccc([C@H](CNC(=O)CSc2nc3ncccn3n2)c2c[nH]c3ccccc23)cc1 10075851 COTFVGVNQBKWER-IBGZPJMESA-N 458.547 3.655 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2nnnn2C2CC2)c1 10657293 GFMFFVMFTHNAQK-UHFFFAOYSA-N 464.345 3.637 0 40 JHAB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC(C)(C)N1 10813413 JVSUZOMUTZOFFE-UHFFFAOYSA-N 475.577 3.532 0 40 JHAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(C)c3)c2=O)CC1 12414392 OLFPVVNDCFBBFH-UHFFFAOYSA-N 453.608 3.914 0 40 JHAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccccc2)CC1 12481879 AGEVUOOEZSBCFI-VXKWHMMOSA-N 462.569 3.988 0 40 JHAB biogenic,in-vitro Cc1ccc(NC(=O)Cn2c(SC(C)C)nc3ccccc32)cc1S(=O)(=O)N1CCOCC1 12520343 NKJGGGKSTBVMAJ-UHFFFAOYSA-N 488.635 3.505 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)C2=O)cc1 12588210 JYFPXUWTRWCVNV-CUNXSJBXSA-N 486.528 3.742 0 40 JHAB Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)cc1 12696916 YNLWJQPDYTZPLS-NRFANRHFSA-N 469.607 3.547 0 40 JHAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12788580 VFNJHGJICUYMJO-CPJLOUKISA-N 480.565 3.999 0 40 JHAB O=S1(=O)CC[C@@H](N2CCN(c3nc(-c4cccs4)nc4sc5c(c34)CCCC5)CC2)C1 12906118 KNOBHFMTIZFXON-OAHLLOKOSA-N 474.677 3.608 0 40 JHAB Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)s1 13074178 HVWBSTOBDAHFCG-UHFFFAOYSA-N 488.553 3.880 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2)C[C@@H](C)O1 13118078 PMHQOBHMDSRTBK-CALCHBBNSA-N 472.563 3.778 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494662 FYRYQRIPKYQRBU-QFIPXVFZSA-N 474.565 3.540 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(OC)cc1 13502475 CQCXFNLISGXQPR-VWLOTQADSA-N 475.549 3.719 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCO4)n1 13503608 UQVXEOKHMNJKMX-UHFFFAOYSA-N 459.549 3.819 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1)Nc1ccc(Cl)cc1 13579048 HGUAOLRXNVISFD-RTBURBONSA-N 456.882 3.741 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2)C1 13580667 JOZHIFNIUGXLDL-ZDUSSCGKSA-N 471.348 3.636 0 40 JHAB COc1ccccc1-c1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN([C@H]1CCS(=O)(=O)C1)C3 13690485 KTTYMJYMWYKXHN-ZDUSSCGKSA-N 495.475 3.826 0 40 JHAB biogenic Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccccc2)cc1 13777854 DPOATQXCXXGBFZ-UEQSERJNSA-N 450.498 3.512 0 40 JHAB O=C(COCC(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 13943770 YNEDXWSYBAHOHF-UHFFFAOYSA-N 459.546 3.570 0 40 JHAB COc1cc(CN(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)C2CC2)ccc1OC(F)F 14114979 ZMTGRLXGLFFYDO-UHFFFAOYSA-N 463.506 3.876 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 14310018 BJNYICRTYRAAQU-SFHVURJKSA-N 456.539 3.903 0 40 JHAB CC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)c1ccc2c(c1)OCCCO2 14636385 CTCOTOSALVPZOA-OAQYLSRUSA-N 466.987 3.879 0 40 JHAB Cc1cc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)ccc1Cl 15019060 BKEJDGFRPPBZLR-CQSZACIVSA-N 471.970 3.994 0 40 JHAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1C(=O)c1ccc(C(F)(F)F)cc1 15676428 KLVXQNRHRPXBMQ-FQEVSTJZSA-N 473.451 3.699 0 40 JHAB biogenic,in-vitro O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 15971813 XHRDLHFNGOLTQE-IMBSWCNGSA-N 496.954 3.989 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1 15971909 OZXUELISYIIBOP-ZRIOWSNCSA-N 490.563 3.952 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)c1ccc(F)c(F)c1 16208085 XXQSOABINIMOTL-OAHLLOKOSA-N 481.517 3.966 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1F 16991966 KNEQOSRNRJEPCD-UHFFFAOYSA-N 466.556 3.804 0 40 JHAB Cc1cc(NC(=O)COc2ccc(Cl)cc2)n(-c2ncnc3c2cnn3-c2ccccc2)n1 17011932 IIBSTKUCFSBFJX-UHFFFAOYSA-N 459.897 3.981 0 40 JHAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)S(=O)(=O)c1ccc(F)cc1 18120630 RKVVPPAGOXNUQS-UHFFFAOYSA-N 459.465 3.704 0 40 JHAB CCN(c1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1)S(=O)(=O)c1ccccc1 19937903 FOMQXDUFDLPZGN-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1-c1noc(C(C)(C)C)n1 21150970 FYEYVFZLIFRSJS-UHFFFAOYSA-N 474.558 3.693 0 40 JHAB CCOc1cc(C(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)ccc1OCC(C)C 21327405 HHZGLFNDBNQAEG-UHFFFAOYSA-N 470.566 3.957 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1occc1CS(=O)(=O)c1ccccc1 22024151 ZINJEPXWVARZDM-UHFFFAOYSA-N 466.559 3.810 0 40 JHAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 22702848 XYYGHFHCQWAVJH-UHFFFAOYSA-N 464.971 3.906 0 40 JHAB CCS(=O)(=O)c1ccc(NC(=O)CCc2c(C)nc(SCc3ccccc3)[nH]c2=O)cc1 23113868 JBTYOELXKSDRLC-UHFFFAOYSA-N 471.604 3.736 0 40 JHAB COc1ccc(-c2nc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)sc2C)cc1 23173150 LWPSCOFOEQCIKD-UHFFFAOYSA-N 472.592 3.562 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1 23967824 WGXDREOZQGFGOH-SANMLTNESA-N 482.584 3.557 0 40 JHAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 29084182 OTFKCSZUMVQWSI-UHFFFAOYSA-N 489.597 3.904 0 40 JHAB Cc1cccc(-c2nc(CC(=O)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)cs2)c1 29862819 CJXIKEDWEKNUMJ-UHFFFAOYSA-N 458.591 3.531 0 40 JHAB Cc1nnsc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)s1 32554155 LXYIVDMQPYHEDG-UHFFFAOYSA-N 476.487 3.580 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 32727338 ZDLUURSXCCQVAV-NRFANRHFSA-N 482.581 3.910 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4n3C(F)F)CC2)cc1 32895234 DCWODSVTLHBUMX-UHFFFAOYSA-N 476.549 3.799 0 40 JHAB CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)CC1 33311925 BQPRRJBSRBCVTD-UHFFFAOYSA-N 467.570 3.565 0 40 JHAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\C=C\c4ccccc4)c(=O)n32)cc1 33422560 YDAYGRGMBTZOMY-SVTVFQTJSA-N 474.582 3.861 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1 34889445 OMIBWPRQKCNFCJ-UHFFFAOYSA-N 467.529 3.684 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)cc1Cl 38487212 KGJUVBOVWPMLFY-UHFFFAOYSA-N 476.924 3.728 0 40 JHAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1nnc(Cc3ccccc3)s1)C2=O 49580877 OTSUOVFAJRZKSE-UHFFFAOYSA-N 455.584 3.594 0 40 JHAB C[C@@H]1CCC[C@@H](C)C12NC(=O)N(CN1CCC[C@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O 58209116 CONKREZJMMBCDV-NUJGCVRESA-N 455.534 3.759 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)c(N(Cc2ccc(F)cc2)C(C)=O)nc2ccccc21 64791421 GQZWJJRHEJCTLK-UHFFFAOYSA-N 474.492 3.736 0 40 JHAB CCc1c(O)nc(SCC(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2OC)c1=O 65562669 BXNDIMKKGHAPMB-UHFFFAOYSA-N 459.955 3.571 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc2c(c1)OCCO2 89861094 ZGNBFMUNIZSROF-UHFFFAOYSA-N 493.537 3.639 0 40 JHAB O=C(NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)Nc1cccc(F)c1 96268999 YQGYAAJKFTXIIP-ACIOBRDBSA-N 455.486 3.665 0 40 JHAB biogenic,in-vitro CCOc1ccc(N2C(=O)[C@H]3C(C(=O)Nc4ccccc4)=NN(c4ccc(C)cc4)[C@H]3C2=O)cc1 100982852 GSKSIMHTEPVOHS-LADGPHEKSA-N 468.513 3.767 0 40 JHAB CCCOC(=O)c1ccc(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)cc1 100984253 WWACTHJAZSHDFP-VXEOITIQSA-N 498.579 3.856 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101197688 FSBDGZNSDPHVCN-OYRHQHFDSA-N 474.513 3.759 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102758788 YTMIKUOTNPXFGS-CQOQZXRMSA-N 460.486 3.764 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4F)cc3)C2)cc1 197641027 SEKQKTMMZHKQDQ-FQEVSTJZSA-N 475.520 3.821 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 218214624 DIXWDGPGIYLHIY-QZTJIDSGSA-N 481.364 3.501 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)c1 222777767 OQSHHNNRQVKKIA-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223152126 NXPCLHXCYSFNGL-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)c1 223467851 UJEQEPXXODVBCE-UHFFFAOYSA-N 452.576 3.832 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)c1 223805557 YPZVXYAUGSEILP-IBGZPJMESA-N 454.567 3.867 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225068067 NUDXTGISMBHLIE-IFMALSPDSA-N 487.666 3.710 0 40 JHAB CC1CCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 226014217 BWPCEFXHSRJKOA-UHFFFAOYSA-N 468.627 3.571 0 40 JHAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2)n1 226084561 DGUHBSJLDZZWTL-UHFFFAOYSA-N 490.541 3.564 0 40 JHAB CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@H](Cc2cncc3ccccc23)C1 257260943 LFDWPFDCIGMFLR-JOCHJYFZSA-N 467.573 3.643 0 40 JHAB COc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)cc1 257267163 MGEXFCNJDHURAA-UHFFFAOYSA-N 486.996 3.899 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4cccc(C(=O)O)c4)C[C@H]3C[C@H]21 257277466 NYCLLXXOJZOLDU-ONOGEGBSSA-N 450.535 3.963 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260821462 XZZLSUHNCSYBMO-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB COc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 260914917 BWDHILXHQIJRGE-GOSISDBHSA-N 462.612 3.651 0 40 JHAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1OC 260926628 JCZQNSOZQDVARL-IAGOWNOFSA-N 460.596 3.615 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C 408597778 YDIAUXUOKIZNSP-LLVKDONJSA-N 450.866 3.981 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc1 408653127 IDPYGWPZXMRVON-NQIIRXRSSA-N 466.534 3.591 0 40 JHAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408660156 LICUYCVWKMIOEW-VRAFFPSXSA-N 490.943 3.918 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c(OC)c1 408660796 VIHPKWIDVIXEPY-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1 408694107 BNCIUNZXQMBLLT-UHFFFAOYSA-N 459.351 3.965 0 40 JHAB Cc1cccc(C)c1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 409025852 YKXLCOMOTXYPQO-UHFFFAOYSA-N 459.008 3.912 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409061318 ZEISMWGVHVGNDE-SEKQKOPYSA-O 478.956 3.763 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)Nc1ccc2c(c1)OCO2 409162410 DRBQIWBXRREGBN-FRKPEAEDSA-N 461.293 3.853 0 40 JHAB COCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409228507 AVTIYZQLJHPHGR-DEDYPNTBSA-N 474.510 3.925 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)[C@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 500342467 FKTVVSXFCQXPJD-HSZRJFAPSA-N 497.551 3.581 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc(C(C)=O)c3)cc2c1 914209 YDRQUVHIBDQXHA-JOCHJYFZSA-N 468.575 3.663 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 921034 AEIMICXRTYYRIS-UHFFFAOYSA-N 470.616 3.644 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c1C 1465776 AAEYFGGLAFRRCL-UHFFFAOYSA-N 478.680 3.849 0 40 JHAB Cc1ccc(Cn2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 2628207 HSWVMOWHLLZQHP-UHFFFAOYSA-N 473.554 3.890 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)sc(C(C)=O)c1C 3522577 SACTZQJCXFLLPW-UHFFFAOYSA-N 488.591 3.971 0 40 JHAB Cc1ccc(S(=O)(=O)c2ns/c(=N\C(=O)NCc3ccccc3)n2-c2ccccc2)cc1 4701120 CWBFPFNEPGHCOC-LVWGJNHUSA-N 464.572 3.886 0 40 JHAB CCCCn1c(CCC(=O)Nc2cc(C)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 6153603 VEHSCJCSQZMYOW-UHFFFAOYSA-N 472.611 3.975 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)c(O)nc2c1 8667225 GVEKAJLTABMZGU-IBGZPJMESA-N 464.595 3.987 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)ccc1Cl 8692448 KOUKCSHTOSUFFV-UHFFFAOYSA-N 491.418 3.908 0 40 JHAB COc1ccc(C(=O)NCC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1OC 8749479 GDIIYNCMJBYZJU-UHFFFAOYSA-N 451.504 3.620 0 40 JHAB CCCCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 8816427 NFPXDRXHWKXEOE-KRWDZBQOSA-N 461.559 3.676 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CSc2ccccc2)c1 8825155 YPNIPRMXPXAKEV-UHFFFAOYSA-N 471.000 3.645 0 40 JHAB O=C(CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1)NC[C@@H]1CCCO1 8861251 AXSCFQRTXCSBFO-KRWDZBQOSA-N 458.971 3.887 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nnc(-c2cccs2)o1 8901112 MCROYNCDDDGYRL-UHFFFAOYSA-N 457.947 3.883 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8914785 LSCLRBHBXHQEAW-HJNYFJLDSA-N 480.565 3.666 0 40 JHAB biogenic COc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1C 9106846 XEHDYAPXWAXSMM-LJQANCHMSA-N 451.591 3.559 0 40 JHAB Nc1c(N(C(=O)/C=C/c2cccc(Cl)c2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9125137 AWHRTXOJVCBSEI-BUHFOSPRSA-N 464.953 3.810 0 40 JHAB COc1cccc2cc(-c3nnc(NC(=O)CCCS(=O)(=O)c4ccc(F)cc4)o3)oc12 9167712 FZMJTNCUVFWRCF-UHFFFAOYSA-N 459.455 3.823 0 40 JHAB CN(Cc1ccsc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9203337 LLESEEOYAZTYQK-UHFFFAOYSA-N 458.561 3.982 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cc(C2CC2)nn1-c1ccccc1 9245140 BAQQNTDFZJECQD-UHFFFAOYSA-N 473.577 3.675 0 40 JHAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc12 9427584 MHPOBGKHWSFQGC-AWEZNQCLSA-N 475.592 3.986 0 40 JHAB CCCCc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 9438554 MJBRASXEEMJHFN-UHFFFAOYSA-N 464.609 3.673 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cc(-c3ccc(F)cc3)[nH]n2)n1N 9451011 FXGWZDWGBOZBMH-UHFFFAOYSA-N 457.922 3.881 0 40 JHAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(c2nc3ccccc3o2)CC1 9466004 MCSZMSWZFKBJLL-SFHVURJKSA-N 482.606 3.819 0 40 JHAB O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9492664 YNKKBWDRMVSFGS-UHFFFAOYSA-N 496.004 3.672 0 40 JHAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1S(=O)(=O)N1CCOCC1 9613114 HWRFWLQSSGPPBU-UHFFFAOYSA-N 478.998 3.820 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1 9638979 KYZOTFJUVVEHEF-QFIPXVFZSA-N 459.612 3.800 0 40 JHAB O=C(NCCc1ccc(Br)s1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 10500024 NMNIRVBKRFJUHJ-UHFFFAOYSA-N 475.405 3.797 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCc2sccc2C1 12216504 PHXHCGUSVDVOFE-UHFFFAOYSA-N 470.572 3.909 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1 12888927 GBYVFVJNTCZDFS-UHFFFAOYSA-N 455.561 3.706 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 12950354 BPYZIYVNRNZOGH-IMBSWCNGSA-N 488.971 3.940 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13023426 RAKNSWPWWLSVFG-QHCPKHFHSA-N 476.606 3.963 0 40 JHAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1 13031663 MLEJOCHQKGJUQU-HNNXBMFYSA-N 490.931 3.968 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(c3cnn(Cc4ccccc4)c(=O)c3Cl)CC2)cc1 13040337 AZCVCJCAANZFSI-UHFFFAOYSA-N 487.025 3.579 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)cc2c1 13496091 KQUWBCPTKLENEX-CLOONOSVSA-N 472.593 3.977 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)CC1 13669368 REXYESBFTWMWAZ-UHFFFAOYSA-N 464.971 3.783 0 40 JHAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13677529 WNVBTLWEPAGVPZ-QFIPXVFZSA-N 456.951 3.754 0 40 JHAB C[C@@H](c1nnc(-c2ccc(F)cc2)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14125862 MLEQIOLDVRHKKA-INIZCTEOSA-N 480.931 3.958 0 40 JHAB O=C1CCc2cc(OC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)ccc2N1 14187960 QDMQNASESQFTMU-UHFFFAOYSA-N 482.480 3.596 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCSCc1ccccc1F 14245304 DVVJHYCESDUPJZ-UHFFFAOYSA-N 464.628 3.983 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2Cl)CC1 14276925 DYZWFUJWOMCKQZ-UHFFFAOYSA-N 495.830 3.898 0 40 JHAB Cc1sc2ncn(CCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)c(=O)c2c1C 14850810 YFASVXIKGLZJNX-UHFFFAOYSA-N 488.635 3.668 0 40 JHAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)c1C 15964169 NHSPRIHSEVNDCB-UHFFFAOYSA-N 476.042 3.706 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1C 20008951 MLYWHCXEGDKZAT-JOCHJYFZSA-N 468.575 3.849 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 20456585 RLTBPKSDIFGMAX-GOSISDBHSA-N 454.548 3.777 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)cc1 21548597 VHMOCVHHLNSZQN-AZGAKELHSA-N 496.567 3.926 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 22428889 XIORXSNRXFRSAZ-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB CCOC(=O)c1sc2[nH]c([C@H](C)N3CCc4cc(OC)c(OC)cc4C3)nc(=O)c2c1C 23881696 DOSOTGIGSYPNOQ-ZDUSSCGKSA-N 457.552 3.606 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3cccs3)CC2)c1 23968463 KFLKQHKEXIMIAN-LJQANCHMSA-N 481.643 3.846 0 40 JHAB CCCn1c(CCC(=O)N2CCC[C@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 25043004 ONVGESSJMYUDMA-DEOSSOPVSA-N 497.665 3.866 0 40 JHAB CC(=O)Nc1nc(C(=O)Nc2cc(Cl)ccc2NS(=O)(=O)c2ccccc2F)cs1 25131746 RUPJNWCCFQPIFD-UHFFFAOYSA-N 468.919 3.947 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1C(=O)Cc1cccc(C(F)(F)F)c1 25145014 QASNGHZTGUXLDX-JOCHJYFZSA-N 456.468 3.750 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1 28627757 GCPQPYBMOWZFML-NLZIUFDSSA-N 485.565 3.784 0 40 JHAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NN4C(=O)N[C@@](C)(c5ccccc5)C4=O)sc32)cc1 29580206 YFXQZEHEIGJTNA-VWLOTQADSA-N 473.558 3.875 0 40 JHAB CCc1ccccc1NC(=O)CNC(=O)CSc1nnc(N2CCCCC2)n1-c1ccc(C)cc1 29973559 YNFFKWHNPNUPAE-UHFFFAOYSA-N 492.649 3.975 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c1ccc(OC)cc1)c1ccc2c(c1)OCCO2 30869717 UFZDNQVSHHTUBK-OAQYLSRUSA-N 476.595 3.526 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](O)c2cccc(Cl)c2)c1 31993273 AFHXZUUBETYGKG-FQEVSTJZSA-N 460.939 3.613 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCCC4)sc32)c1 32615281 LEWOBVNXHQQWCK-UHFFFAOYSA-N 491.573 3.776 0 40 JHAB C[C@H](OC(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1)C(=O)NCC(F)(F)F 32910698 KOILOAFPWZMFFQ-AWEZNQCLSA-N 460.518 3.794 0 40 JHAB CCOc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3cc(C(C)(C)C)ccc3OC)C2=O)cc1OCC 32958194 ZRYXHTWYWQUUIY-UHFFFAOYSA-N 497.548 3.724 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114531 OJPNFAGWTAVAJO-UHFFFAOYSA-N 490.585 3.982 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325733 YJEZZDPAHQKFGY-OAQYLSRUSA-N 476.602 3.980 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1 33383432 XLCZKZHRNFZYEK-UHFFFAOYSA-N 467.385 3.806 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937121 WTRZEZJXCXNHMB-VWNXMTODSA-N 473.581 3.551 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1C 34771501 MPGPVIGOHSSQNS-UHFFFAOYSA-N 461.950 3.619 0 40 JHAB Cc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)c1 41077482 CWACSRXZXHWMRK-UHFFFAOYSA-N 478.553 3.615 0 40 JHAB CN(C(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)c1cccc(Cl)c1 57504092 JHIULUDYFCKXPR-UHFFFAOYSA-N 460.881 3.529 0 40 JHAB O=C(CN1CCc2nc(N3CCCCC3)[nH]c(=O)c2C1)Nc1ccc(Oc2ccccc2)cc1 57721372 DSEBFJJDLWLZON-UHFFFAOYSA-N 459.550 3.549 0 40 JHAB O=C(NCc1ccc(Oc2cccnc2)c(F)c1)C1CCN(C(=O)COc2ccccc2)CC1 58357830 AOMVSNHFYIZYRS-UHFFFAOYSA-N 463.509 3.947 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O 61943450 YWKFYZTUKJPRKV-PNOLHXSVSA-N 479.964 3.705 0 40 JHAB Cc1c(C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccc(-c2nc(C(C)(C)C)no2)cn1 71768647 KLZZSYOTNRZKLJ-UHFFFAOYSA-N 460.494 3.582 0 40 JHAB COc1ccc(-c2n[nH]cc2[C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1 96116636 BIHCPASWYDMXNX-VLIAUNLRSA-N 469.567 3.892 0 40 JHAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)S1 96117013 XIIPDKFWTPQNRJ-VBKZILBWSA-N 482.562 3.805 0 40 JHAB CCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OCC(=O)N1CCCCC1 96634989 ATBYSKCCFJKGQO-XSFVSMFZSA-N 452.482 3.960 0 40 JHAB O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 97133664 VBLGWRPHTCJJFD-JBACZVJFSA-N 457.548 3.523 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(C)(=O)=O)ccc21 100873563 MRLKDQOZTPWTSF-VZCXRCSSSA-N 483.409 3.646 0 40 JHAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 106377656 FRYLYXZAIXAWOQ-NSHDSACASA-N 465.913 3.969 0 40 JHAB CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCOCC2)C1=O 106709033 GTWLZXNESBNVQD-QNGOZBTKSA-N 454.548 3.914 0 40 JHAB CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC 108592757 HUIVLPKMVJORAH-UHFFFAOYSA-N 484.574 3.932 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H]1CC(C)(C)Oc2ccccc21 223025501 ZEZNNVKJKJVNSI-OAQYLSRUSA-N 472.607 3.831 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 223479075 UCUOQHDNRXDAQP-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2)s1)c1ccc(Cl)cc1 224201562 WTLJVBPJCSEVNZ-UHFFFAOYSA-N 469.013 3.656 0 40 JHAB CCOc1cccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 224640426 GJFFFBVPJIPOIZ-UHFFFAOYSA-N 478.621 3.634 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224679915 RCFZATBHWVWDLV-UHFFFAOYSA-N 487.641 3.670 0 40 JHAB O=C(COc1ccc(I)cc1)NCc1cccc(CN2CCCCC2)c1 224687526 KILZLYKMZZAJPS-UHFFFAOYSA-N 464.347 3.972 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)S(C)(=O)=O)cc1 224705090 SCUUYPBIIHTFGO-UHFFFAOYSA-N 498.601 3.999 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1cccc(C)c1 224716901 URUZGCYVVNDIBS-OAQYLSRUSA-N 450.626 3.598 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccc(F)cc1F 224813382 WSMTXGVDNUCHHO-UHFFFAOYSA-N 460.502 3.740 0 40 JHAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C 225392864 TYHMPNRAGYJBOY-XZOQPEGZSA-N 499.662 3.695 0 40 JHAB O=C(NCc1ccccc1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225474243 LVGATKPPNZQQCR-UHFFFAOYSA-N 462.619 3.895 0 40 JHAB biogenic,in-vitro CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 225477762 SVJVLHAFQNPNNZ-UHFFFAOYSA-N 457.596 3.564 0 40 JHAB CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 225553485 DXGMUGRUHXGFEQ-QMMMGPOBSA-N 455.414 3.750 0 40 JHAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1 225885852 FGUXDLGKPROWSC-LJQANCHMSA-N 453.660 3.736 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3)CC2)c1 225942195 BDJDLHOPRJPRHL-UHFFFAOYSA-N 491.657 3.886 0 40 JHAB O=C(O)CCCCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5nc(O)sc5[C@H](c5ccco5)[C@H]34)[C@H]2C1=O 250076454 FLCCNUYNBCEBCN-GVXQUZCCSA-N 488.587 3.560 0 40 JHAB COC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C 253590482 YQWMVPHLXAVIRH-DDLWUKCYSA-N 488.621 3.805 0 40 JHAB biogenic,in-vitro COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccc3nc(C)[nH]c3c2)cc1 257275544 NPVGPVKXVGPDSK-FXSPECFOSA-N 461.566 3.693 0 40 JHAB COc1ccccc1CN(C)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccccc2F)[C@@H]1O 257343421 ZSXSRARFZWWIOD-QQUTXWOLSA-N 460.546 3.740 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408592788 OQIKXJRMIRZGSD-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 408626915 YGHTZALGOPSRPA-UHFFFAOYSA-N 497.573 3.805 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@@H]2C1 408642101 NTQWWJUZEDOHBZ-URZJWIJPSA-N 462.477 3.630 0 40 JHAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654383 GLADTQMTHDBJOR-XDQNADNFSA-N 498.885 3.672 0 40 JHAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccncc3)C2=O)ccc1Cl 409158013 WVLDEFRZYBWZOW-LICLKQGHSA-N 459.911 3.977 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(Cl)c1OCC(=O)OC 409208229 AZERQRRRZPMVCB-PFSWGADMSA-N 485.942 3.669 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)NCc1ccccc1 409365525 XVQNTNHQFBTMRA-OUKQBFOZSA-N 469.998 3.690 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1C 409370158 MCIHRTVVDWIWHM-UHFFFAOYSA-N 497.592 3.971 0 40 JHAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)CC(=O)N2CC1CC1 1772596611 YTBYZQTWMGFVHR-UHFFFAOYSA-N 482.528 3.537 0 40 JHAB O=c1c(F)cn(Cc2ccc(Br)cc2)c(=O)n1Cc1ccc(Br)cc1 850399 CFCQLBCJRAGCDW-UHFFFAOYSA-N 468.120 3.771 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1Cl 941699 PXHREDBENBGZOK-NRFANRHFSA-N 462.889 3.729 0 40 JHAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373163 QWJRGBGYOKCCEO-UHFFFAOYSA-N 454.534 3.709 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375103 DCKWBSAJZPDIGA-DEOSSOPVSA-N 488.592 3.848 0 40 JHAB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 2290216 CAESHXHZIVYUDO-UHFFFAOYSA-N 451.486 3.857 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 3215103 CYKWPPXTZKMBIA-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1 3229085 ZBLIBIFKQCNLNZ-UHFFFAOYSA-N 486.619 3.839 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC(C)CC2)cc1 6410100 KJXHFDBNYBGSIV-XMMPIXPASA-N 458.566 3.701 0 40 JHAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2cccc(F)c2)c2cc(N3CCOCC3)c(F)cc12 8596364 LFGPTGPYHFONRT-UHFFFAOYSA-N 496.535 3.997 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n[nH]2)c1 8845332 KPNBPLBCYGNVRE-UHFFFAOYSA-N 467.507 3.749 0 40 JHAB Cc1c(CC(=O)N[C@@H](CC(=O)O)c2ccc(OCC(C)C)cc2)c(=O)oc2cc(O)ccc12 8878184 LQUXBZKJHUBSTD-NRFANRHFSA-N 453.491 3.717 0 40 JHAB biogenic Cc1ccc(CN(C(=O)c2nc(SC(C)C)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8916756 QUSSBLXAOVHFAP-INIZCTEOSA-N 454.017 3.768 0 40 JHAB CCOC(=O)[C@@](NC(=O)c1cccnc1)(Nc1nc2ccc(OCC)cc2s1)C(F)(F)F 8974077 ZIMJCDGRRIUHNK-LJQANCHMSA-N 468.457 3.754 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl)CC2 8991587 YZAMCFOBZJADCP-ZDUSSCGKSA-N 466.365 3.783 0 40 JHAB CCCCOc1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 9034063 YLJPLASMLMRLTJ-MHECFPHRSA-N 468.506 3.681 0 40 JHAB biogenic C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nnc(-c2ccccc2)o1 9056708 PVIBVOAVQUVDIU-HNNXBMFYSA-N 499.574 3.661 0 40 JHAB Cc1c(NC(=O)COC(=O)/C=C/c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 9168538 QVDCJAFCPXWVGI-VAWYXSNFSA-N 460.317 3.986 0 40 JHAB Cc1nc2cc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)ccc2n1-c1ccccc1 9198260 PCUFHZFRIPSXAK-UHFFFAOYSA-N 474.492 3.727 0 40 JHAB COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9297303 CTLLOQNLEKGOGW-CQSZACIVSA-N 483.931 3.534 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(c2nc3ccccc3o2)CC1 9466007 MCSZMSWZFKBJLL-GOSISDBHSA-N 482.606 3.819 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(-n2ccnc2)cc1 9466697 XDDDBWGOSXVOGG-MRXNPFEDSA-N 458.971 3.801 0 40 JHAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)c12 9487449 VJKBHOKUXHHXCU-QHCPKHFHSA-N 457.548 3.881 0 40 JHAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)cc(C)c4)nn23)cc1 9578436 YYQOXFOQMQWPIE-UHFFFAOYSA-N 474.590 3.753 0 40 JHAB COc1cccc([C@@H](CNS(=O)(=O)c2c(C)noc2C)c2c[nH]c3ccccc23)c1OC 9594425 FMOSCHFXSXEHSA-LJQANCHMSA-N 455.536 3.900 0 40 JHAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccc(-n2ccnc2)cc1 9671840 MOLHHJSGTWTZGX-OALUTQOASA-N 452.580 3.926 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 9704085 RXSGBDHOIUCJKI-UHFFFAOYSA-N 462.911 3.515 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9708679 ANIKNNKBQNIQKT-UHFFFAOYSA-N 482.580 3.838 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(C)n1[C@H]1CCS(=O)(=O)C1 9712543 KCLHWXZOQLFISI-FQEVSTJZSA-N 484.647 3.957 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(NCc4ccco4)s3)c2C(N)=O)C1 9724644 KUKZUJAWGWTSOO-SNVBAGLBSA-N 463.610 3.759 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnnn3C3CCCC3)[C@@H](c3ccco3)C2)cc1 9730522 KJJGCQDZSOTVDK-LJQANCHMSA-N 452.540 3.860 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccc(C(C)(C)C)cc1)c1ccccc12 9925755 JEHXNSCXJSIJQL-SANMLTNESA-N 494.617 3.955 0 40 JHAB C[C@@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)c1ccc(Br)cc1 10213214 KTVWHUUDAFYXAY-UZLBHIALSA-N 499.361 3.804 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCC(=O)c1cccs1 10214991 QFLYFYOGDUDDMW-UHFFFAOYSA-N 450.582 3.923 0 40 JHAB COc1cc(OC)c(C2=CCN(S(=O)(=O)c3cc(Br)ccc3OC)CC2)c(OC)c1 10672895 NCRNXGCKLNIOIN-UHFFFAOYSA-N 498.395 3.962 0 40 JHAB Cc1ccnc(SCc2nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc3n2C)n1 12323736 GFFDBARFKRKJGK-UHFFFAOYSA-N 485.573 3.621 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)[C@H]3CCCO3)c2)c1 12521218 NFVUQISRTIWDCA-AUUYWEPGSA-N 467.385 3.856 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1c(F)cccc1F 12752314 JCUULABPESSNKL-NRFANRHFSA-N 476.501 3.635 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1Cl 13100350 MLOWYYMXGMODIO-SNVBAGLBSA-N 495.768 3.504 0 40 JHAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13135139 RECSUEOYFNQTMW-UHFFFAOYSA-N 452.507 3.596 0 40 JHAB Cc1c(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 13148649 XWLJQPQFJYWYAI-UHFFFAOYSA-N 464.547 3.599 0 40 JHAB O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c2ccccc2N1 13149520 NGWWSXOEXQTHPM-UHFFFAOYSA-N 456.527 3.522 0 40 JHAB O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 13583596 FCEBYFKADQVAIT-UHFFFAOYSA-N 461.587 3.791 0 40 JHAB Cc1ccc(CCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 13668001 IAAYGGOTQQGAKD-DEOSSOPVSA-N 450.560 3.700 0 40 JHAB COc1ccc(-c2cnnn2-c2ccc(C(=O)OCOC(=O)COc3ccc(C)cc3)cc2)cc1 14128767 HYVBEHLMMSZPNS-UHFFFAOYSA-N 473.485 3.988 0 40 JHAB CC(C)[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2 14237898 CXWCIJYKXONNGX-VWLOTQADSA-N 487.622 3.558 0 40 JHAB O=C(CSc1nncn1CCc1cccs1)N1CCN(Cc2ccc(Cl)s2)CC1 14251940 KAKCZJARJPUYQH-UHFFFAOYSA-N 468.073 3.734 0 40 JHAB CCN(CC)Cc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 14252023 QNXTYFATNCQQNE-UHFFFAOYSA-N 464.031 3.896 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1 14390320 YUVUYOJBHSBNDC-GXDHUFHOSA-N 458.580 3.550 0 40 JHAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccc(Br)cc3)c2=O)cc1OC 16959897 DTKKWOUDICZJKA-UHFFFAOYSA-N 496.361 3.629 0 40 JHAB Nc1nc(SCC(=O)Nc2ccccc2Cl)ncc1S(=O)(=O)c1ccc(Cl)s1 17177953 FQDHOYHSZSLDOQ-UHFFFAOYSA-N 475.404 3.991 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1 17975322 TXHXSOLHSAWUKZ-UHFFFAOYSA-N 452.338 3.609 0 40 JHAB COc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)N1CCCC[C@H]1C 18770993 MNMDTRVOWNEFLM-OAHLLOKOSA-N 489.525 3.804 0 40 JHAB Cc1ccc(Cn2nc(C)c3cc(C(=O)OCCOc4ccc(S(N)(=O)=O)cc4)sc32)cc1 19317712 CQZOKMOISLYVEX-UHFFFAOYSA-N 485.587 3.646 0 40 JHAB Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20457573 CIUFMRCQMUDPIO-UHFFFAOYSA-N 465.413 3.616 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 20485219 SYSQBDZRPCBHGN-UHFFFAOYSA-N 487.965 3.769 0 40 JHAB CN(CCOc1ccccc1Cl)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 22242315 BFBGMJDBGPMMFU-SFHVURJKSA-N 455.864 3.957 0 40 JHAB O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1 22568922 LKRKTGOMUIGARZ-NRFANRHFSA-N 461.449 3.627 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c(OC)c1 22766742 OUBKGXICWCIUMW-JOCHJYFZSA-N 465.575 3.620 0 40 JHAB CCCc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)C(C)C)cc1 23055280 OMGPEOIOADRLMS-VWLOTQADSA-N 485.650 3.619 0 40 JHAB O=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 23372890 DADDKCFSBCMUDM-UHFFFAOYSA-N 477.404 3.534 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3ccc(C)o3)N3CCOCC3)cc2)cc1 23957268 MFMOHKXWHMUIPN-XMMPIXPASA-N 497.617 3.525 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CCOc1ccc(F)cc1 24387173 JKXGJQPRIOFEHM-UHFFFAOYSA-N 462.477 3.782 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613132 BHLYEFRDCZAJKM-UHFFFAOYSA-N 487.597 3.632 0 40 JHAB COc1ccc(N[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 24832377 IEXVLZAGIWBAQP-VWLOTQADSA-N 495.601 3.816 0 40 JHAB C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1 24888610 PDGQURKUUHLZOA-AWEZNQCLSA-N 450.547 3.819 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCc3c(C(=O)OC)cccc32)ccc1Cl 25065929 NKOCHBQVUJSLOZ-UHFFFAOYSA-N 464.971 3.750 0 40 JHAB CC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 25306882 DGUQJPHTKUJUPK-QHCPKHFHSA-N 451.592 3.570 0 40 JHAB CCOC(=O)N1CCC(NC(=O)[C@@H](C)N2C(=O)c3ccccc3[C@H]2c2cn(C)c3ccccc23)CC1 27528494 RSSDWKFQFGKAIJ-CJAUYULYSA-N 488.588 3.849 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 32341284 FLDJWBLOOYSALX-GOSISDBHSA-N 453.029 3.790 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)NC(=O)NC1CCCCC1 32708118 CLILEYKUAHGZNW-LJQANCHMSA-N 484.670 3.951 0 40 JHAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCCN4C[C@H](C)O[C@H](C)C4)cc3)ccc12 32899222 JTOAGNPNMJDDGO-BGYRXZFFSA-N 464.562 3.910 0 40 JHAB O=C(NCc1ccc(Br)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 33296779 KKSYFEARMKAMRE-UHFFFAOYSA-N 469.339 3.798 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCc2ncc(-c3ccccc3F)o2)CC1 35268841 AATIXNLBLLNAFZ-UHFFFAOYSA-N 464.541 3.813 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3CCN(C(=O)c4cccs4)CC3)[C@H](c3ccco3)C2)cc1 35392590 QSQCOSWNSVHRJR-NRFANRHFSA-N 462.575 3.785 0 40 JHAB O=C(NCc1ccc(F)cc1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487434 RVFJPPIUTUHOQM-UHFFFAOYSA-N 494.013 3.982 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 38828507 QNZSDMHJPLMWHR-JMSVASOKSA-N 479.459 3.500 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccc(F)cc2)CC1 40160436 QFHLQXWAHGIKER-UHFFFAOYSA-N 493.910 3.515 0 40 JHAB Cc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)cc(=O)n2o1 41089675 MOADWSBKGFCYMG-UHFFFAOYSA-N 463.487 3.967 0 40 JHAB CN1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)CC1 55008609 FWRGZSBQRLITGD-UHFFFAOYSA-N 474.306 3.627 0 40 JHAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc1Br 57316173 TWURBTTYKONLPQ-UHFFFAOYSA-N 476.371 3.639 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(-c3cccc(Cl)c3)nc(C)c(C)c1=O)OCO2 57528295 KOSDMQGUPDESTF-UHFFFAOYSA-N 453.882 3.751 0 40 JHAB CCN(CC)CCn1cc(NS(=O)(=O)c2ccc(-c3ccc(NC(C)=O)cc3)cc2)cn1 58158328 KJWPGBSMZLDIDH-UHFFFAOYSA-N 455.584 3.651 0 40 JHAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(OC)cc(OC)c3)c2c1=O 65113528 MTGBGHJOKDURRV-UHFFFAOYSA-N 476.533 3.557 0 40 JHAB COC(=O)CCN(Cc1ccccc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 69951077 AOTLMYMXSRSFGL-UHFFFAOYSA-N 453.564 3.698 0 40 JHAB CCCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 71980337 HABSSSXKEJQJOX-HNNXBMFYSA-N 468.394 3.852 0 40 JHAB NC(=O)c1ccc(NC(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1 85878426 DVJPYONILCJTKN-UHFFFAOYSA-N 477.524 3.702 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)cc1C 89643272 FVAIKFDNJZTHPD-UHFFFAOYSA-N 463.603 3.915 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 89825842 FGPIJYKWRRHVQD-HSZRJFAPSA-N 471.529 3.651 0 40 JHAB CC(C)Cn1cnc2ccc(NC(=O)CCCCCn3cnc4ccccc4c3=O)cc2c1=O 95476555 SKNFQLMGZDSSTK-UHFFFAOYSA-N 459.550 3.962 0 40 JHAB COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 100889327 TVMHIMKEVYLVGY-VABKMULXSA-N 458.470 3.533 0 40 JHAB CCCc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O 101984034 UJVOMEYIPFVBJF-KRWDZBQOSA-N 457.490 3.656 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@H]3C)cc2)cc1 222697067 WPUMASOLFKNDAS-QGZVFWFLSA-N 452.532 3.853 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3cccc(OC(C)C)c3)s2)c1 222723493 FRRBSTJQNPMMBF-UHFFFAOYSA-N 474.608 3.797 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccco1 223174517 LATKPBXBVIRAGH-JWQCQUIFSA-N 479.650 3.836 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)cc1Cl 224052487 IFHHSNOJKILQLT-UHFFFAOYSA-N 469.003 3.707 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224242184 JKMUJZXYGYQUBZ-NRFANRHFSA-N 494.057 3.666 0 40 JHAB Cc1ccc(C(=O)NCCCN2CCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224319379 HINFNBLSFAXLEV-UHFFFAOYSA-N 450.004 3.689 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(OC)c(Cl)cc1OC 224642341 CLVFXMWEBCIDIC-KRWDZBQOSA-N 456.948 3.549 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225065004 HBNFNDGDFWZTGI-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CC(C)(C)Oc4cc(C)ccc43)CC2)cc1 225500195 LMOXLPUJKANTBZ-QFIPXVFZSA-N 472.607 3.823 0 40 JHAB COc1ccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 226083346 MJACPYMVPVAYGC-OAHLLOKOSA-N 467.385 3.521 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCCC[C@H]3CN(Cc4ccccc4)C[C@H]32)c1 257239259 HOPHXIWVOWUBQS-AZGAKELHSA-N 461.606 3.815 0 40 JHAB O=C(N1CCOC[C@H](Cc2nccn3cccc23)C1)C1(c2ccc(Cl)cc2)CCOCC1 257278000 OAIJGCPMXXJQPI-LJQANCHMSA-N 453.970 3.754 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260923763 GVPSHFCFFKTOMJ-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)cc1C 408554618 CVIYYGBXBGYGQB-SFHVURJKSA-N 450.988 3.764 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 408584597 RUGMUHLCSRFYEJ-LJQANCHMSA-N 474.579 3.692 0 40 JHAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1 408616475 ZDHVCTAEDSZTOZ-FQEVSTJZSA-N 475.545 3.837 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408650128 AQCRVCGZCGWDBJ-LBPRGKRZSA-N 498.750 3.630 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408653270 DXANNFZQRZSLHY-RTBURBONSA-N 452.894 3.900 0 40 JHAB Cc1c(Br)ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1C 408661318 MJSNYCURRXACDI-UHFFFAOYSA-N 459.296 3.515 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408662798 PMQRKMCSZCNWCD-YKTUVVHCSA-N 482.920 3.680 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1ccccc1C(F)(F)F 408663746 OOPCBNFCAZVKMC-FJAKRLOMSA-N 484.430 3.812 0 40 JHAB CCCCc1cnc(Nc2cccc(C3CCN(C(=O)C(C)(C)NC(=O)COC)CC3)n2)s1 585262626 KJWAQMOEISZZRS-UHFFFAOYSA-N 473.643 3.872 0 40 JHAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)cc1 585270034 CETIIZVHPBASPV-UHFFFAOYSA-N 452.595 3.792 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCN([C@@H](C)c2cccc(F)c2)CC1 591053276 HTYRHRWRALGICI-JTSKRJEESA-N 473.976 3.998 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)C1=O 643557925 ZVOBNLAZDOYIMR-GDLZYMKVSA-N 489.616 3.962 0 40 JHAB Cc1onc(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)c1CN(C)C 643562681 MEANHIVMIKDEFP-UHFFFAOYSA-N 496.652 3.921 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ccccn3)C[C@@H]2C1 2055725637 QGOABWUITJAXRI-CPJSRVTESA-N 452.986 3.620 0 40 JHAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 870363 WLGNEORBYPHXMQ-UHFFFAOYSA-N 460.577 3.962 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 875503 LACWEBDXEBNHMS-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3C(C)(C)C)cc2c1 927901 MUJBRLYPEFJAFA-UHFFFAOYSA-N 476.581 3.879 0 40 JHAB CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OC)c(OC)c1 1245716 ZLBNSGFAEYMTAW-FQEVSTJZSA-N 457.552 3.543 0 40 JHAB CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 1325361 GAWXKRYYRRGPTP-DEOSSOPVSA-N 463.965 3.525 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(OC)c(OC)c3)o2)c1 2617958 OMDHISFLPHDRMW-UHFFFAOYSA-N 491.591 3.759 0 40 JHAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)s1 2640497 FDDBRKJRAMVFFW-UHFFFAOYSA-N 493.636 3.662 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 2648016 GGVWRPCIKKOFML-NRFANRHFSA-N 455.312 3.942 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3I)n2)cc1 3326526 BCRGOZVQAGYFDB-UHFFFAOYSA-N 466.304 3.816 0 40 JHAB Cc1ccc(OCc2n[nH]c(S[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2)cc1 3335718 NDJILXLISWPKJO-QGZVFWFLSA-N 453.568 3.648 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3C2=O)cc1 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SEENYUHUQQZSGJ-LJQANCHMSA-N 498.630 3.565 0 40 JHAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2s1 9284187 RQZCOIZNQSNZLI-UHFFFAOYSA-N 480.571 3.739 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(/C=C/c3ccccc3)oc2N2CCC(C(N)=O)CC2)cc1 9410084 VHZIMNPDZNKJCF-FMIVXFBMSA-N 451.548 3.688 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)ccc2C)cn3C)CC1 9435442 IJCMVDFEQQHWQH-UHFFFAOYSA-N 471.598 3.659 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NCc4ccc(N5CCCC5=O)cc4)c(=O)c23)cc1 9477076 MRYCSRJFRLKKOY-UHFFFAOYSA-N 472.570 3.877 0 40 JHAB CSc1nnc(CCCNC(=O)C2CCN(C(=O)c3cccs3)CC2)n1C1CCCC1 9479951 HZOYQRTZKAEVGB-UHFFFAOYSA-N 461.657 3.778 0 40 JHAB C[C@H](NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)c1ccc(F)cc1 9494100 ZFGPBRCQJYBBNZ-IBGZPJMESA-N 459.521 3.779 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)NC4CCCC4)nnc23)c1 9495274 KYNVKPMJPSYTBD-OAHLLOKOSA-N 463.563 3.581 0 40 JHAB COc1ccc(CCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1OC 9507017 ZQPIPHJLWVZVKS-ZHZULCJRSA-N 458.511 3.628 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4C)c3n2)c(OC)c1 9522164 QRVANULVGGEDJN-UHFFFAOYSA-N 451.508 3.578 0 40 JHAB COc1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)NC(C)C 9554358 ICQQIAFANULZKA-UHFFFAOYSA-N 482.558 3.844 0 40 JHAB O=C(CNc1ccccc1N1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9581180 AJTHKKCNBVBXHI-UHFFFAOYSA-N 456.612 3.902 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)c(OC)c1 9603219 UQQBQKHAJOIMEA-UHFFFAOYSA-N 485.496 3.863 0 40 JHAB Cc1ccc(OCc2nnc(SCc3cc4c(cc3Br)OCO4)n2N)c(C)c1 9790932 YHKZOTONNUTDLP-UHFFFAOYSA-N 463.357 3.971 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973993 LEIKBZMFUFBZLN-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CNc1ccccc1SCC(N)=O)c1ccccc1 10174648 IVGANQNSZFNVNV-KRWDZBQOSA-N 462.575 3.806 0 40 JHAB Cn1ncc2c(SCC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)ncnc21 11683857 BYCNIBJJJPCGMB-UHFFFAOYSA-N 453.549 3.522 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3C)ccc21 12180454 MAKOTHDGQABREC-UHFFFAOYSA-N 479.624 3.637 0 40 JHAB O=C(COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccccc1)Nc1ccc(Cl)cn1 12376569 WFNICVHFAPAKJD-HXUWFJFHSA-N 483.977 3.949 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc4c(n3)[nH]c3ccc(OC)cc34)sc2c1 12498568 YIISPEDMKIHJIC-UHFFFAOYSA-N 452.521 3.864 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)NCC12CC3CC(CC(C3)C1)C2 12531608 YZTCZJJTGHNIIL-JIKPSSBFSA-N 474.601 3.904 0 40 JHAB O=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12805267 VNIVJFSDENEWQF-UHFFFAOYSA-N 488.438 3.540 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)cc1 12876729 JPMSNHIXZAXXEC-QHCPKHFHSA-N 499.658 3.685 0 40 JHAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 12900703 AAWZSLMTYAMBNV-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1 12932938 KDNCJRPLZVBNGP-FQEVSTJZSA-N 483.634 3.864 0 40 JHAB CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 13000570 PIUGPMGOEPKRNN-OAQYLSRUSA-N 478.574 3.954 0 40 JHAB Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc2s1 13018515 FXCCERJDONGARR-UHFFFAOYSA-N 487.603 3.805 0 40 JHAB COCCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=S)N[C@H]1c1ccc(OC)c(O)c1 13063243 KJMCXZOZIOBIEN-QFIPXVFZSA-N 456.564 3.917 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 13072320 YIUHDWGRBOADEC-UHFFFAOYSA-N 488.949 3.983 0 40 JHAB CC[C@H](C)N(C(=O)COc1ccc2cc(Br)ccc2c1)[C@@H]1CCS(=O)(=O)C1 13096555 LEDLBVDGYHBBSD-KBXCAEBGSA-N 454.386 3.795 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 13501233 YBRWWROPBGCTRM-UHFFFAOYSA-N 480.613 3.682 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 13585165 XHZMDAVWQBRDHF-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cs2)cc1 14075706 XNXBQPPEOARFLK-LFIBNONCSA-N 483.615 3.506 0 40 JHAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1 14182983 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3.943 0 40 JHAB CCOc1c(Br)cc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 24345830 GBIUNMWVDBITPT-UHFFFAOYSA-N 461.721 3.633 0 40 JHAB NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 26954219 LJTWTXZGJDRMOY-UHFFFAOYSA-N 462.600 3.583 0 40 JHAB C[C@@H](NC(=O)CNc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2ccccc2)cc1 30287848 KNTYOQSRLNSCMS-HXUWFJFHSA-N 479.602 3.664 0 40 JHAB O=C(COc1ccc2c(c1)CCC(=O)N2)NCCSCc1ccc(Br)s1 30513131 WUHWNWLAEAJRCA-UHFFFAOYSA-N 455.399 3.824 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)c(Cl)c1 30867213 MZKUZHNOCXWQIQ-AWEZNQCLSA-N 468.959 3.709 0 40 JHAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)no2)cc1 32622938 ULXKUYSKSMHWLZ-HSZRJFAPSA-N 451.523 3.552 0 40 JHAB O=C(CSc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 33615741 FTXYIDAEGFVVGZ-UHFFFAOYSA-N 462.984 3.799 0 40 JHAB Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)n1 35526353 QCAZPCGXCIGFMK-UHFFFAOYSA-N 495.630 3.788 0 40 JHAB COc1ccc(C(=O)c2cc3c(cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)OCCO3)cc1 35655349 MILNZSZIWDFTOD-UHFFFAOYSA-N 479.485 3.976 0 40 JHAB O=C(NCCc1ccc(N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 40115303 WKKYRWMLQITIQU-UHFFFAOYSA-N 491.604 3.715 0 40 JHAB CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)CCNC1=NS(=O)(=O)c2ccccc21 40156128 KDZYJCVSBZSNFT-UHFFFAOYSA-N 497.596 3.516 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccncc4)[C@H]3C2=O)cc1 100566274 NTOSEPWAYNONFU-VSKRKVRLSA-N 463.877 3.711 0 40 JHAB O=C1[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 101070654 NTKOUJLHCJQYPK-IFMALSPDSA-N 490.313 3.960 0 40 JHAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 101148333 MDFLMIAVBBVGBU-RBZQAINGSA-N 488.496 3.542 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Cl 216304074 NOTSSJFJDDMWAU-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c2ccccc12 222616286 RUBBEUBSJFWYOS-UHFFFAOYSA-N 454.548 3.619 0 40 JHAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1S(=O)(=O)N1CCCC1 222904245 QPXYKCPWAWHJRT-AWEZNQCLSA-N 479.396 3.834 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223144984 DAGWNGUDXTTWDP-NRFANRHFSA-N 494.057 3.748 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223757273 GWUQCBFNYNHCDI-UHFFFAOYSA-N 458.502 3.790 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4ccc(C)cc43)s2)cc1 223791441 HIGWAZUBIHDPBN-KRWDZBQOSA-N 472.592 3.988 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2cccc(C)c2C)cc1C(=O)N1CCCCCC1 223926499 JZTSPOKKFZVZOY-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 224364889 CFKDFHCNGOVDLR-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 224412279 NFEKOYUYTCZRPG-UHFFFAOYSA-N 489.597 3.759 0 40 JHAB CCc1cccc(CC)c1N(CCCC(=O)NCCOc1cccc(OC)c1)S(C)(=O)=O 224827872 JCTBUPGKRASSST-UHFFFAOYSA-N 462.612 3.561 0 40 JHAB COc1cccc(CN(C(=O)COc2ccccc2OC)[C@@H](C)C(=O)NC2CCCCC2)c1 224931508 TVNPROSJJVHULB-IBGZPJMESA-N 454.567 3.949 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c2ccccc2O1 224934706 LIEPUZUTNQRUNR-LJQANCHMSA-N 463.575 3.637 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225262715 NHACPDSLBPERAN-QFIPXVFZSA-N 491.629 3.542 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225542604 POBWMWOEKBDUON-IBGZPJMESA-N 494.057 3.665 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCOC1CCCCC1 225860063 PVOBJCXGSJLPMZ-UHFFFAOYSA-N 466.644 3.658 0 40 JHAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2cn3ccnc3cn2)C1 257290578 QDMNQLSXJKPUGD-HXUWFJFHSA-N 460.509 3.779 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)c(OC)c1 408653813 ASSFOEGBFLPYTB-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc2ccccc12 408662856 NVEWTOOOHINTJU-QKFIJCJASA-N 466.493 3.947 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)cc1 408664808 PHTGKRNHUUBZGD-INIZCTEOSA-N 486.480 3.626 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408667134 QFUCOEXZKJADEX-STZQEDGTSA-N 458.514 3.718 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Br)cc1 408671929 YKOHAHJSMCCNLI-MFRYECHYSA-N 497.345 3.780 0 40 JHAB COc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1O 408874504 CRQJJUNMWDQBJN-CHHVJCJISA-N 481.299 3.977 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1Cl 409024673 MYLITDPEKLXAML-UHFFFAOYSA-N 488.949 3.954 0 40 JHAB O=C(NCc1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 516355791 QQHSMSWAMBZSBN-DQEYMECFSA-N 485.540 3.676 0 40 JHAB C[C@H](NC(=O)c1cncc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1)c1nc2ccccc2[nH]1 556617280 GANCTPCFMMPQRG-GJZGRUSLSA-N 453.506 3.816 0 40 JHAB Nc1c(Br)nc(Br)c(I)c1Br 1775956425 ZUASAOHTZLMTGP-UHFFFAOYSA-N 456.701 3.556 0 40 JHAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCN3CCCCC3)c2)C1 2037940870 YYHZXHSZDLJKJU-AREMUKBSSA-N 475.029 3.847 0 40 JHAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)c1 654446 JWZZFTXEJQAQGV-FCKOQQNDSA-N 485.565 3.784 0 40 JHAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c12 875159 JUIQATWJOHTSTR-HXUWFJFHSA-N 465.575 3.621 0 40 JHAB Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)c1 884860 CILGQCILKCJHQE-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB CSc1nn(-c2ccc(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=S)s1 3242677 ZGZQDRCHYGJDHS-LBPRGKRZSA-N 489.600 3.976 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccccc2Cl)cc1 3579105 LKNHCWRIQYSGKQ-UHFFFAOYSA-N 463.943 3.865 0 40 JHAB O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)c1ccccc1 6474564 IQOWTFCSQRIUFB-UHFFFAOYSA-N 453.531 3.944 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cn3C)CC1 8596818 ZDALKIXGZBKWCE-UHFFFAOYSA-N 477.989 3.696 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8612236 JKCLFAFSJUGXCK-KRWDZBQOSA-N 475.950 3.675 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)c1ccc(CC)s1)c(=O)n2Cc1ccccc1 8706392 PCDAEGMULOZMCQ-UHFFFAOYSA-N 450.564 3.715 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3nc2O)N2CCC(C)CC2)cc1 8753537 YWUZYXACBGAZHW-XMMPIXPASA-N 474.565 3.814 0 40 JHAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n[nH]2)cc1C 8845280 VQQBGRPDRJLNQL-UHFFFAOYSA-N 454.552 3.826 0 40 JHAB COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)n2)c(OC)c1 8883102 XZIRQRNEKCYDKO-RUZDIDTESA-N 458.474 3.874 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(C(=O)c5cccs5)CC4)c(=O)c23)cc1C 9056472 LSIQBFKQKPMNOU-UHFFFAOYSA-N 492.626 3.788 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)c1)N1CCOCC1 9056889 NQDDFZCPZURIDN-UHFFFAOYSA-N 456.549 3.531 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c1OCC(=O)O 9234093 GXKIWNDJCNLGMC-UBKPWBPPSA-N 477.878 3.777 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303423 PDMQLMKALKKJHX-OAHLLOKOSA-N 458.613 3.980 0 40 JHAB Cc1ccc(C)c(CN2C(=O)[C@@]3(c4ccccc42)N(c2cccc(F)c2)C(=O)CS3(=O)=O)c1 9320098 NTSODKFCEOZWAU-VWLOTQADSA-N 464.518 3.604 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2OCc2cn3ccccc3n2)cc1 9377248 FEPLORBLFAQJSI-UHFFFAOYSA-N 492.601 3.874 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 9632088 NNKWCOYMVYCXBU-UHFFFAOYSA-N 485.635 3.906 0 40 JHAB Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(c2)OCO3)c1 9646315 KYVXXWPPCCQYQK-QFIPXVFZSA-N 477.542 3.733 0 40 JHAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)c2ccccc2)cc1 9874860 PHXLXBUZTOUJOT-BVAGGSTKSA-N 479.483 3.646 0 40 JHAB C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 10252544 WMGWIHUNOIHCPL-OAHLLOKOSA-N 484.387 3.908 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(Cl)cc1Cl 12564168 XXHLKBIZTCSBRU-VZZQTLFRSA-N 474.369 3.500 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12600922 JMUWFFBYZKFUHW-MRXNPFEDSA-N 495.548 3.957 0 40 JHAB CCCCCn1c(SCC(=O)NC(=O)c2ccc[nH]2)nc2ccc(Br)cc2c1=O 12762960 XMMFEUXRYFEHKI-UHFFFAOYSA-N 477.384 3.726 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1C 12767669 WUVOZNCSJXDHBJ-QZTJIDSGSA-N 471.623 3.681 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)o2)cc1 12798169 FNIIOOUZOUKEFM-UHFFFAOYSA-N 458.565 3.560 0 40 JHAB CN(C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCc2ccccc21 12873690 OHIWSZNLLSOQEC-YADHBBJMSA-N 476.602 3.869 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)[C@H]1c1ccc(OC)cc1 12941968 MGNWXLMQNMLNTK-XMSQKQJNSA-N 477.558 3.534 0 40 JHAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ncc(Cc3ccc(Br)cc3)s1)CS2 13004395 DIFRFRIUXRRHJL-KDOFPFPSSA-N 452.399 3.889 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1 13016829 FBIBUZOULZSWAV-UHFFFAOYSA-N 493.614 3.861 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)s2)cs1 13120739 NODGUVSQDILEMM-INIZCTEOSA-N 477.633 3.567 0 40 JHAB O=S1(=O)CC[C@H](N2CCN(c3nc(-c4cccnc4)nc4scc(-c5ccccc5)c34)CC2)C1 13128681 BFWJYYZWMOUSEW-FQEVSTJZSA-N 491.642 3.729 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 13129012 CPRDVOROILGZKN-AWEZNQCLSA-N 482.480 3.978 0 40 JHAB CC(C)(C)C(=O)/C=c1\s/c(=C\c2cccc3ccccc23)c(=O)n1CC(=O)NC1CCCCC1 13133791 LPWFIHHKQCEYSF-FZOLIUJXSA-N 476.642 3.736 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 13141437 PUELDZZDYWYSDM-IRXDYDNUSA-N 474.579 3.582 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 14170068 ZSAGOWPZQMBELD-UHFFFAOYSA-N 482.484 3.695 0 40 JHAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 14240540 ITUMTXCQYGPYHG-UHFFFAOYSA-N 479.484 3.521 0 40 JHAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCC(c2nc3ccccc3s2)CC1 14245914 CMXLGTAJUHZOMO-GHRIWEEISA-N 455.605 3.983 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 16000352 WQJBAQBSQMUICA-UHFFFAOYSA-N 463.559 3.886 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2C=CC=NN21 16039063 YJRYARLSNWFHFR-AFXVXQJMSA-N 470.916 3.846 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 16142406 KCSSGXYGHNCWLE-UHFFFAOYSA-N 456.539 3.575 0 40 JHAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)COc2ccc(Br)cc2)c1 16681601 OXBGNOUHHVWGJQ-UHFFFAOYSA-N 490.398 3.785 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 19563363 JVJVDDFAHRILNF-VWLOTQADSA-N 491.640 3.678 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 20017781 VSSMCZWBDCOFSN-OAHLLOKOSA-N 466.987 3.635 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N[C@H](C)c1ccc(Br)cc1 20021503 IRLVWAUKZHJDIL-MRXNPFEDSA-N 483.428 3.948 0 40 JHAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nc2ccccc2n1CCOC 20851899 ZZAYASNNBOYWTM-UHFFFAOYSA-N 463.581 3.972 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1 20899338 GVZBDYKNMAIPKA-UHFFFAOYSA-N 497.573 3.888 0 40 JHAB Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)NCc3cccs3)c2n1 21655179 QOSGTPJTMPSSFI-UHFFFAOYSA-N 475.505 3.939 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 22523439 DNPZJUABPFBPAJ-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB CNc1nn(CC(=O)Nc2ccc(Br)c(C)c2)c(N)c1-c1nc(-c2ccccc2)no1 23125686 VPAHOEIMKULIRB-UHFFFAOYSA-N 482.342 3.934 0 40 JHAB COc1ccc(C(=O)N2CCN(CCCc3nc(Cc4ccccc4)no3)CC2)cc1Br 24790679 DRIPHYRRWJMAOA-UHFFFAOYSA-N 499.409 3.822 0 40 JHAB Cc1c(N2C[C@@](O)(c3ccc(Br)cc3)[N+]3=C2CCCCC3)c(=O)n(-c2ccccc2)n1C 27525270 CXEFCNUUXLDZJV-RUZDIDTESA-N 496.429 3.897 0 40 JHAB COc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1Cl 27740482 OGDRMBLQDFTMMG-LBPRGKRZSA-N 462.749 3.534 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)O[C@H](C)C(=O)N1CCC(C)CC1 29867967 YSORKKQOGRKPJX-QGZVFWFLSA-N 462.543 3.739 0 40 JHAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1csc(-c2ccc(F)cc2)n1 32745473 VUBXNIPUXSDVGI-VWLOTQADSA-N 495.532 3.618 0 40 JHAB COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O 34702438 FKGBDCVCJKSATA-RGVLZGJSSA-N 464.499 3.686 0 40 JHAB O=C(CCNC(=O)c1ccccc1Br)N/C=C1\C(=O)Nc2c(Cl)cc(Cl)cc21 44965646 VUBZROIBHZOSHQ-LCYFTJDESA-N 483.149 3.985 0 40 JHAB Cn1ncc(C(=O)NC(C)(C)c2cn(Cc3ccc(Cl)cc3)nn2)c1-c1ccc2c(c1)OCCO2 66089137 VZIAQJZXTRVBPM-UHFFFAOYSA-N 492.967 3.817 0 40 JHAB COc1cc([C@H]2CC(=O)N(c3ccc(F)cc3)c3c2sc(=O)n3C)c(OC)c2c1OCO2 66089795 TUJXRNIRIPRSCJ-CQSZACIVSA-N 458.467 3.532 0 40 JHAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)Nc4ccc(Br)cc4)cnc23)c1 67235557 MXQCPYLJUVEWJJ-UHFFFAOYSA-N 467.323 3.812 0 40 JHAB COc1ccc(-c2nc(C)cc(SCC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1 67257544 XKXPBNZCRSCZNN-UHFFFAOYSA-N 464.591 3.910 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C3=C2C(=O)OC3)cc1 67288923 LJMXEUAMTWZLGZ-LJQANCHMSA-N 477.464 3.943 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)C3)cc2n1 72341298 LUNFDYZPPXRCOT-RDJZCZTQSA-N 489.498 3.941 0 40 JHAB O=C(CN1CCN(c2ncccn2)CC1)N[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 96257981 BTTYHRWPPCKGLE-FQEVSTJZSA-N 466.010 3.817 0 40 JHAB O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C1c2ccccc2Oc2ccccc21 100750181 SSBCVXDAJYUKNR-IAGOWNOFSA-N 457.555 3.606 0 40 JHAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)cc1)n2CC(=O)OC 100876138 QJXADXAFJOPSOJ-XDOYNYLZSA-N 477.336 3.556 0 40 JHAB C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 102186508 SIWQYYPWNVUKEK-DFEOGRTESA-N 483.030 3.612 0 40 JHAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1O 109917463 BIODQPLSZNZGCV-WDZFZDKYSA-N 499.701 3.679 0 40 JHAB COc1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1Cl 113480499 HDUMNHWLMFNMAY-ZIAGYGMSSA-N 464.012 3.586 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 222384820 QEIUIETZNAZKJO-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 223929945 ZMJKGWFKENRLRG-HNNXBMFYSA-N 451.336 3.911 0 40 JHAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c1 224759158 VKUVEBHBTDRGBI-UHFFFAOYSA-N 468.531 3.780 0 40 JHAB COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224771508 RWIRGPWEIXEFDV-UHFFFAOYSA-N 452.532 3.971 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 225192751 AILWBQAQMTXRSI-SFHVURJKSA-N 467.541 3.536 0 40 JHAB COc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC 225552800 RAJFALVAOSHALE-GOSISDBHSA-N 481.014 3.507 0 40 JHAB CC(C)Cc1nc2ccccc2n1CC(=O)N1CCO[C@@H](c2cccc(Br)n2)C1 257329675 XKYYEQZQLFWGKC-LJQANCHMSA-N 457.372 3.992 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 260794984 OJPWCAJBWZWWKJ-LJQANCHMSA-N 491.629 3.541 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 260795910 MTSYJTYJZPDGLK-CABCVRRESA-N 470.538 3.794 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1NC(=O)c1ccccc1 408557153 LOEPMBZWRDYMAT-UHFFFAOYSA-N 454.504 3.925 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)cc3)C(=O)[C@H]12 408659864 KCJHOHONUFBAMD-ZKZIVCHGSA-N 458.514 3.801 0 40 JHAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)N(C)C2=S)cc1 409032853 DQZHNKSAIBPRPO-WJDWOHSUSA-N 480.327 4.000 0 40 JHAB CC(C)c1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1 409111198 BLOTYFPPGXVXSJ-UHFFFAOYSA-N 450.004 3.578 0 40 JHAB COc1cc(C2=N/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C(=O)O2)ccc1OC(C)=O 409194463 LVIBSOWNXHDCLY-BOPFTXTBSA-N 477.425 3.786 0 40 JHAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3cc(C)cn3)C[C@H]2Oc2ccccc2C1=O 643582229 OZNYOXQCEGOQBN-JWQCQUIFSA-N 482.625 3.683 0 40 JHAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 895554 QOPABNHZDOHXHT-LJQANCHMSA-N 453.564 3.923 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccnc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1339425 JWXDZXDXZFTRHR-XMMPIXPASA-N 486.557 3.567 0 40 JHAB O=C(C1CCCCC1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1352112 WJCYNRFJGBOTQD-KRWDZBQOSA-N 454.962 3.503 0 40 JHAB COc1ccc(C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC 1896407 NXSBVCGZBRRWPU-DYESRHJHSA-N 465.955 3.994 0 40 JHAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1 2105408 HXSOYPFHHYRPNI-JYFHCDHNSA-N 461.562 3.677 0 40 JHAB biogenic O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3358258 JZPAICOTSFBHOO-UHFFFAOYSA-N 475.526 3.841 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 3559883 KMOJYXOQVGKQAJ-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1 8396204 LZQHDPREWFVHNX-UBXANZILSA-N 468.600 3.647 0 40 JHAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 8582720 ABCNZVKCAMDDPP-SFHVURJKSA-N 484.603 3.520 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 8678281 QLDLPEMRHDTDFJ-XMMPIXPASA-N 460.534 3.546 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccoc1C 8860889 RAOUSONIJKMIPH-INIZCTEOSA-N 489.623 3.770 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 9323856 OHKSYEYKIBCUJX-HYARGMPZSA-N 485.496 3.804 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)C3CC3)c2)cc1Br 9377280 NKBHBNZCWVBAJM-LBPRGKRZSA-N 453.358 3.787 0 40 JHAB O=C(Cc1cccc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9417517 XRBMHCPUDOVEQQ-UHFFFAOYSA-N 479.602 3.642 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2)C1 9440866 FEEQJDURAGLTEG-FQXADJFYSA-N 488.650 3.595 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(OCc3ccc(F)cc3)c2)C1=O 9447543 MYYFQGXFHQJSDA-AREMUKBSSA-N 461.493 3.993 0 40 JHAB COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9503703 XTOJAIOYZKRMCZ-UHFFFAOYSA-N 479.558 3.984 0 40 JHAB C[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9545086 NAHUOFYUGVCFBT-INIZCTEOSA-N 462.593 3.752 0 40 JHAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9646593 NXMWYDQZNPVYRE-OAQYLSRUSA-N 467.616 3.810 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1F 9739402 MRGTYRNUPWGRGY-UHFFFAOYSA-N 460.458 3.870 0 40 JHAB CCC(=O)N(c1nnc(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)s1)C1CC1 9817143 BTOXVIRIKWTFSG-UHFFFAOYSA-N 456.597 3.977 0 40 JHAB CC(C)OCCCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12 9831487 ZHXOUNSULDYLJY-UHFFFAOYSA-N 481.984 3.610 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C2=O 9864063 QNVYMARXQFIQCB-CLYVBNDRSA-N 489.551 3.795 0 40 JHAB COc1ccc([C@@H](NC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)C(C)C)cc1 9868818 DMMPFSUKJHJVHJ-FQEVSTJZSA-N 451.614 3.606 0 40 JHAB O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1Cl)c1ccccc1 9974372 UOSRTTBJFVQWJI-WOJBJXKFSA-N 467.861 3.814 0 40 JHAB COCCOc1cc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(C(=O)O)cc1OC 10512072 KJBSOCUZTAKHRM-UHFFFAOYSA-N 451.541 3.762 0 40 JHAB O=C(NCC(=O)N(c1ccccc1Cl)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12486407 NPHYSPFPOZHZLM-DVECYGJZSA-N 495.963 3.733 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)COC(=O)C2CCCCC2)c1 12555560 CSDHPRNCOWGFJS-UHFFFAOYSA-N 479.643 3.769 0 40 JHAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Cl 13056419 VLWQUBGJUPWMJG-OAHLLOKOSA-N 489.947 3.543 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 13069515 LEQBKSIWDRAQEN-UHFFFAOYSA-N 462.597 3.881 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)c1C 13114296 RUUCDAOQAWGUCF-UHFFFAOYSA-N 460.559 3.805 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1C 13497458 LIVMEAJEMLGSGM-RUZDIDTESA-N 475.524 3.734 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502509 IJUJOIRKNCXFPL-VWLOTQADSA-N 457.534 3.853 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NCCc2cccs2)nc2ccccc2c1=O 14069033 AUCIFQKEOJZSFV-UHFFFAOYSA-N 451.573 3.907 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cc(C)oc4C)nc4onc(C)c34)CC2)cc1 14137070 VFBXRYNOPBRCGI-UHFFFAOYSA-N 494.573 3.863 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2)o1)CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O 14201270 RZTCNFHZDGBXAI-UHFFFAOYSA-N 477.565 3.664 0 40 JHAB O=C(Nc1ccc(F)cc1F)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 14260688 NEUIWXVYAQTKKF-KRWDZBQOSA-N 459.312 3.909 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 14411677 PDTWYHKALDLIAY-UHFFFAOYSA-N 495.601 3.977 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1 14795673 LFVXTCYQVRIYQL-UHFFFAOYSA-N 460.559 3.734 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1 15972675 GMLSCHCUVBEPDH-TUAOVVRQSA-N 490.563 3.952 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1 17357964 JTCTYXJGGXSRLQ-UHFFFAOYSA-N 479.602 3.844 0 40 JHAB COc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C4)cc1 19816648 QSVYCPUAEUWDJQ-HNNXBMFYSA-N 460.490 3.738 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)CC2)c1C 19861135 RFJAZNLLTXJIQB-JOCHJYFZSA-N 490.069 3.847 0 40 JHAB O=C(NCCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccsc1 22646065 ICSIKFZIVKLIJX-UHFFFAOYSA-N 460.909 3.674 0 40 JHAB Oc1c([C@@H](c2ccc(F)cc2)N2CCC3(CC2)OCCO3)sc2nc(-c3ccco3)nn12 22852232 SBOCALWGSQTZGP-QGZVFWFLSA-N 456.499 3.824 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1 23486690 HXBACNSGMLSJIX-UHFFFAOYSA-N 480.040 3.697 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3)CC2)cc1 23743274 DZBJRBGGXDWRFO-UHFFFAOYSA-N 462.637 3.536 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2cccc3ccccc23)CC1 23936203 QIHDPGDJTIHOEI-UHFFFAOYSA-N 463.603 3.582 0 40 JHAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c2ccccc2)cc1 23968308 OFQDXPDWKATOSK-BVAGGSTKSA-N 475.570 3.746 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(C(=O)c5cccs5)CC4)c23)C1 23983319 LCMPJRLBIOIKDK-KRWDZBQOSA-N 497.690 3.672 0 40 JHAB CC(C)(C)OC(=O)N1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1 24499263 LAYGTBKEDNZISF-UHFFFAOYSA-N 457.531 3.828 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 33370892 JZQOIOPDQDNPCC-KRWDZBQOSA-N 467.595 3.591 0 40 JHAB NC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)c2ccccc21 33612268 FWPNVSRETSLNQV-VGOFMYFVSA-N 457.273 3.940 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3OC)cc2)cc1 34895285 WNBPKEFMYLHAAH-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 35363105 BSTKCYBRJGVCQE-INIZCTEOSA-N 472.014 3.893 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)cc1 57264360 LQRCNSWKWLSLBL-UHFFFAOYSA-N 499.615 3.964 0 40 JHAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)c(F)c1 57292090 SBHRZOXFYNCSGR-HHHXNRCGSA-N 483.584 3.825 0 40 JHAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCCc3nc(-c4ccccc4)oc3C)cc(C(C)C)nc21 58153648 FCMBAQDKPNPGRA-UHFFFAOYSA-N 475.549 3.554 0 40 JHAB COc1cccc(-n2nnc(C(=O)N3CCN(c4cccc(C)c4)CC3)c2-c2ccncc2)c1 67262936 UMTMLICICLJYSV-UHFFFAOYSA-N 454.534 3.609 0 40 JHAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NCc1ccccc1 67289015 VODMKRLEEXQUPD-UHFFFAOYSA-N 465.307 3.644 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 95352936 HBLRQQZGXRWEIR-UHFFFAOYSA-N 498.343 3.932 0 40 JHAB CN1CCC2(CC1)Nc1ccc(Br)cc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 101892760 CWBRLBQPPVBTNF-UHFFFAOYSA-N 456.319 3.678 0 40 JHAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 103528625 GUIWBLFXCDTZAV-KEZOAJOQSA-N 453.473 3.583 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccccc3)c3nccn3C)c2)C1 104715427 IZOVMUWKANJDID-SELNLUPBSA-N 466.607 3.606 0 40 JHAB C[C@H](NC(=O)CN(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1 107087375 SXVMADPZKDNFRD-LSDHHAIUSA-N 453.402 3.723 0 40 JHAB CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118931702 ULFFFHDXZQRTMT-MZYMWILOSA-N 464.599 3.798 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223011600 ZLDLYWXDIRYLNF-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223720500 GMGORXFRECJJLJ-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1C(=O)N1CCCCCC1 224076642 NLFUSXJURLBJOM-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB O=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224923014 WTAIYAOUUNJUBT-JOCHJYFZSA-N 455.624 3.900 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(N2CCCC2)cc1 224937394 UEGOYFHIJJDDOS-UHFFFAOYSA-N 457.596 3.651 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccc(F)cc4)S(C)(=O)=O)cc3)ccc21 225040090 WMJKBSHUDVWHGQ-UHFFFAOYSA-N 485.562 3.958 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225470924 CMEAAHKZERYQKP-FYYLOGMGSA-N 487.666 3.792 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 225472707 YDFSATHEPBIAET-IBGZPJMESA-N 494.057 3.828 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCC1(c2ccccc2)CCOCC1 225494490 ICGHVKLUVODNFZ-UHFFFAOYSA-N 482.577 3.886 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1NC(C)=O 225533196 ILPAWVBEUSLBKP-UHFFFAOYSA-N 466.972 3.891 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1 225908330 HJTHYSYQGPVFDS-IRLDBZIGSA-N 495.697 3.505 0 40 JHAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN(C)Cc1ccccn1 257214418 CLXHDUHLGLLERH-DYXRGMLLSA-N 474.649 3.905 0 40 JHAB Clc1ccc(Oc2nccnc2[C@@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 257225637 FHDBHXQVBOROJH-GOSISDBHSA-N 466.973 3.929 0 40 JHAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccccc3)CC(=O)O)CC[C@@H]2O)c1 257242368 ICDZJIOFFMDSMO-ZODMCCGTSA-N 468.594 3.961 0 40 JHAB CNc1cc([C@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4)CC3)C2)nc(C)n1 257261152 LFYXRTOXQQZLRM-HHHXNRCGSA-N 463.626 3.578 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@@H]3[C@@H]2CCCCC(=O)N3Cc2cccc(C)c2)c1 257319105 VQTOGZAZXXCXKQ-IZZNHLLZSA-N 492.620 3.946 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260882331 IXLYGFIIYRXZKA-OAQYLSRUSA-N 487.666 3.513 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260951080 JXOIBCOGXKWRIL-URXFXBBRSA-N 487.666 3.955 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC 408548472 SIIMOAAMFPEYDU-UHFFFAOYSA-N 495.812 3.789 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)cc1C 408583759 JTKJCMODRWXPBL-RBBKRZOGSA-N 458.624 3.932 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408592786 LSVQVILLHLSKQH-UHFFFAOYSA-N 478.954 3.770 0 40 JHAB 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)c(C)c1 408653981 FVAYYOYQPATRNL-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@@H]12 408662115 MWMWNQGLQCPYBE-ZVGUJKQYSA-N 452.894 3.837 0 40 JHAB COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1 408669309 VTUBAISENBOUBS-UHFFFAOYSA-N 463.328 3.975 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@H]12 408670704 XSRXACUGHMYTIY-WUVXFVIISA-N 464.905 3.837 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408672475 ZHSUGONLBXVQOT-SICNAJPFSA-N 467.349 3.531 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCOCC1 408693153 JOKAYCKAYVWSQO-UHFFFAOYSA-N 479.769 3.929 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 408700183 BPPUMGGTJPYGOT-UHFFFAOYSA-N 487.622 3.578 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703432 FVUCZOTYUBWIDX-NSHDSACASA-N 478.876 3.923 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(C)cc2)cc1 409054702 BBLYAFJAVKIZRR-WAUWHALJSA-O 493.381 3.782 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 409170928 YDQNPGJSQQNPLR-GOSISDBHSA-N 481.622 3.809 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 409355399 CRRLSIHAFXGBCH-UHFFFAOYSA-N 480.970 3.755 0 40 JHAB COc1ccccc1CNC(=O)CN1CCC(O)(COc2ccc(Cl)c(Cl)c2)CC1 585273042 MXBFBTRDMJGYRT-UHFFFAOYSA-N 453.366 3.524 0 40 JHAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585285917 FEBAZCIZFAUGSB-DURWQBQJSA-N 460.659 3.545 0 40 JHAB Cc1nnnn1[C@H](Cc1ccc(F)cc1)C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 643137379 STNNKBAUAOXEHP-OAQYLSRUSA-N 478.507 3.667 0 40 JHAB COC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1[C@H](C(=O)OC)CC2 729916 NBORAMOWSCHNGI-GFCCVEGCSA-N 468.325 3.518 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(O)cc2)n1C[C@H]1CCCO1 882519 JLRGJIOWGBGJCY-OXQOHEQNSA-N 450.564 3.900 0 40 JHAB COc1cc2cc(CN(C(=S)NC[C@@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2cc1OC 895393 RYCCJNANZVHHGG-IBGZPJMESA-N 459.612 3.734 0 40 JHAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 918258 YJPRJOHSHGLDBH-UHFFFAOYSA-N 464.543 3.936 0 40 JHAB Cc1cccc(-n2c(S[C@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 1251070 VERULAPYMKPWFF-MRXNPFEDSA-N 499.658 3.946 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 1289840 ZQBRXTIMCZOFMC-GFCCVEGCSA-N 470.831 3.902 0 40 JHAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1cccnc1 1376168 LNSYXDCQJVIMQC-AREMUKBSSA-N 480.528 3.819 0 40 JHAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 2344800 HVAZSLOFUBUUJG-BTYIYWSLSA-N 469.465 3.682 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)CC1 3012703 FEKORJACWZWZLU-MSOLQXFVSA-N 465.476 3.766 0 40 JHAB Cc1cc(=O)oc2cc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)ccc12 3172268 SBMZFNCYXNRINB-JOCHJYFZSA-N 452.466 3.947 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 3242212 ZTJLCJAXXMPYBG-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 3247919 BXSOFGRXCHNOSP-UHFFFAOYSA-N 490.585 3.557 0 40 JHAB CC(=O)Nc1sc2c(c1C(=O)OCc1nc(N)nc(Nc3ccccc3C)n1)CCCC2 3322685 FZYKVJYELPNHRB-UHFFFAOYSA-N 452.540 3.762 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 4399694 HRLUOUYAVKQDOV-RDGATRHJSA-N 481.593 3.516 0 40 JHAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3nc(-c4ccccc4)c(C)s3)C2)c1 8384382 ZJKVMQAXVBUJBW-SFHVURJKSA-N 450.516 3.906 0 40 JHAB C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8747408 NKOCLEYRQBXVHT-CQSZACIVSA-N 451.445 3.752 0 40 JHAB COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@H](O)c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789347 IICKFLILYGIDHP-RSDZZNSJSA-N 495.579 3.942 0 40 JHAB biogenic CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@@H](C)C[C@H](C)C2)s1 8912427 QEYAKIBYIDXJDT-STQMWFEESA-N 463.046 3.905 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)cc1 8965685 PTACBXKGHMRWNV-NRFANRHFSA-N 459.531 3.930 0 40 JHAB CC(C)[C@H](NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2c(c1)OCCCO2 9076865 ATJKKKYWGAHCCM-SANMLTNESA-N 478.593 3.641 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 9128090 JQDGOVVZBLSAIY-KRWDZBQOSA-N 456.498 3.737 0 40 JHAB COc1ccc2[nH]c(S[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)nc2c1 9191758 GZAAOFYXFBMJSR-HXUWFJFHSA-N 468.560 3.691 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1 9303164 IQIIWUNRLVCZAT-UHFFFAOYSA-N 489.602 3.514 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cc(Cl)c2c(c1)OCCCO2 9377876 HWTYREPUSBREFL-UHFFFAOYSA-N 462.911 3.825 0 40 JHAB CS(=O)(=O)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 9386011 FGIIDLHAMBJTJK-FQEVSTJZSA-N 467.572 3.613 0 40 JHAB NC(=O)C1CCN(CCOc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)CC1 9410708 YVAFVWVPNGJKDK-UHFFFAOYSA-N 471.351 3.799 0 40 JHAB O=C(NCCc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9495276 SLZDOEYAAAAKIZ-UHFFFAOYSA-N 481.949 3.679 0 40 JHAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1 9603241 NSMYQNDLKTVWOI-UHFFFAOYSA-N 482.496 3.804 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C 9834181 DCHNQKFFKDIKIL-UHFFFAOYSA-N 477.583 3.632 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CC(C)C)c1 9934221 SSURFBZLGIBYIF-OAQYLSRUSA-N 467.522 3.694 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)n1 9987195 POVGKCJOOGQYAP-QFIPXVFZSA-N 482.544 3.590 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)CCC2 10210833 ZWZYEGUQSUQIBI-UHFFFAOYSA-N 493.537 3.787 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCC(=O)O)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 10386494 KEDLKKKIAVPBAV-LJQANCHMSA-N 466.559 3.629 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccccc2)c1 10449699 MCHVLHHUVQMBQG-SFHVURJKSA-N 466.559 3.877 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccc1N1CCCC1=O 11446731 HENDILWTJLABPQ-KRWDZBQOSA-N 455.942 3.966 0 40 JHAB O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 11546789 INUHBEHYPBZYGN-NRFANRHFSA-N 483.572 3.821 0 40 JHAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4)c3n2)c1 11695397 UCCYWZXCFCZSMS-UHFFFAOYSA-N 469.505 3.650 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccccc1F 12565549 ZYZFNVPNGSQGHA-UHFFFAOYSA-N 468.506 3.763 0 40 JHAB Cc1cc(=O)n2nc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)sc2n1 12639424 KAGNDJZBWULAGU-UHFFFAOYSA-N 459.988 3.586 0 40 JHAB Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)CN4CCOCC4)n3)ccc21 13564948 IURQRKIXWIHTOU-UHFFFAOYSA-N 462.575 3.592 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(F)cc1 13590927 UQQSDXWNGKEPQO-KFVRLDSISA-N 477.344 3.854 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 13856324 HJBUDBBFBQKZAI-ICSRJNTNSA-N 485.606 3.640 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14242369 SRYMHCJAWCPVPZ-OAQYLSRUSA-N 495.567 3.511 0 40 JHAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 14274085 UNMZSXYOJITCTE-UHFFFAOYSA-N 475.530 3.717 0 40 JHAB C[C@@H]1CCC[C@@H](NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H]1C 14360979 QONWCAZRKYKULT-MBOZVWFJSA-N 451.658 3.680 0 40 JHAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)n1C1CC1 15407912 FDKFKOSUDGKDRL-UHFFFAOYSA-N 469.529 3.648 0 40 JHAB O=C(C1=Cc2cc(Cl)ccc2OC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 16182397 UPKPBCSQEKEUED-UHFFFAOYSA-N 486.899 3.668 0 40 JHAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(Cl)ccc3C)nc2O)cc1 17121233 UYYIMACSKNOYCH-UHFFFAOYSA-N 479.967 3.716 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4cccc(O)c4)nn32)cc1 17243627 AIUXRQFIYCNJSD-JOCHJYFZSA-N 454.490 3.982 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1Cl 20006428 PARYRKHTNFKARU-NRFANRHFSA-N 488.993 3.563 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccccc2Cl)Oc2ccc(Cl)cc21 20048804 IAINJEOLANCTBP-GOSISDBHSA-N 475.419 3.570 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc12 20081732 ODPALGPLADJYMJ-HSZRJFAPSA-N 472.593 3.555 0 40 JHAB COc1ccc([C@@H]2SC[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N23)cc1CN1CCOCC1 20394902 XHCHVGYJEVSLCF-UGKGYDQZSA-N 473.982 3.764 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1N1CCCC1=O 20487570 MQWPOHDKDGCDEC-UHFFFAOYSA-N 477.586 3.895 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCC2 20604810 ORDIHFSNDDLRRF-UHFFFAOYSA-N 495.626 3.990 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22431583 ZFYHXTPOBOQTIT-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)CC2=O)cc1 23504665 NKBWQZYBQOMNMR-SJLPKXTDSA-N 493.576 3.568 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC[C@@H](c3nc4ccccc4s3)C1)n2CC 23956656 RWLGAMBNDOGPJH-MRXNPFEDSA-N 466.611 3.696 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)CCC(=O)CCC(=O)c1cccs1 25144419 QZOANQFQHPCGCA-VWLOTQADSA-N 492.601 3.563 0 40 JHAB COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 27075928 LKZBLJXQHFYYFM-ZYQDXHPFSA-N 465.509 3.849 0 40 JHAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N(C)C[C@@H]3COc4ccccc4O3)o2)c1 27479495 UBBFFJGNNFGAIG-QGZVFWFLSA-N 455.536 3.656 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(NC(=O)C3CC3)c2)c(C)c1 27978101 RHPPIUFDUQDFKU-OAQYLSRUSA-N 455.580 3.752 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 30853842 ARCJMMJGUHWXIS-UHFFFAOYSA-N 464.893 3.840 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c3cc(OC)ccc3n(C)c2c1=O 33287484 IYPOGHRYKPPVDF-UHFFFAOYSA-N 482.562 3.665 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 33707609 WNDGMBWAQXRUQZ-MRXNPFEDSA-N 453.568 3.662 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@H]32)c(OC)c1 34849519 ATOYITPMNRJLAL-MYDTUXCISA-N 460.530 3.834 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 36842003 XWYQRIPEYAVPJB-QGZVFWFLSA-N 491.931 3.990 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)cc1 40399957 FAMWFMZZBFKCHU-ZDUSSCGKSA-N 474.304 3.893 0 40 JHAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1cc2ccc(OC)cc2[nH]1 57730933 JHJKDMXISXEPIN-MRXNPFEDSA-N 452.461 3.887 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3n3c(C(C)C)nnc23)CC1 64949293 KYPZGZNCASVFFS-UHFFFAOYSA-N 476.606 3.850 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@H](C)CCc5ccccc5)nc34)n2)cc1 67219092 JWXCYHVDHLHGMC-LJQANCHMSA-N 482.544 3.659 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1 67237553 ZFNVYQALRNAWCU-UHFFFAOYSA-N 465.510 3.851 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)cc1 67318383 XJICHPATMSQSQG-UHFFFAOYSA-N 481.468 3.539 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Oc1ccccc1 79670362 QHXZEFVOWPTIFC-VQTJNVASSA-N 493.601 3.543 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(Br)ccc1F)C1=C(O)c3ccccc3C1=N2 101060307 TUVQFJARVHJHMA-HNNXBMFYSA-N 468.282 3.535 0 40 JHAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102766511 TVBOVCNRTANOIX-UBFVSLLYSA-N 490.512 3.772 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc1OC 105740328 NMKPETBVPTYUCE-ZKBXAQDQSA-N 489.597 3.531 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 107921022 YDQLYTYXTYLYRB-KRWDZBQOSA-N 467.595 3.591 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 109029837 LHZHVUJEAYHBLT-UHFFFAOYSA-N 468.531 3.908 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)cc1 195528748 AFXJSRMXIYMRBN-IKMCCQDISA-N 476.532 3.977 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218437816 GQXWLDLETVSCTR-ZWKOTPCHSA-N 454.903 3.531 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1C(C)C 223315276 FPRTTYNNKGGRJM-IBGZPJMESA-N 474.623 3.947 0 40 JHAB CCCSc1nnc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 223392449 AFVGDTGFXCQIAK-UHFFFAOYSA-N 479.049 3.887 0 40 JHAB CCCCc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 224029229 WLZRCRKCSXYUQP-UHFFFAOYSA-N 460.596 3.630 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1 224852543 WIPIRSGZUVMWFU-UHFFFAOYSA-N 496.585 3.673 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225142876 OXOQUHWVKPFLFG-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB COc1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc1S(=O)(=O)N1CCCCC1 225290846 AITWOVCLIGMOCG-UHFFFAOYSA-N 482.606 3.984 0 40 JHAB COC(=O)CSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1 225802187 PBHHUOUNMJTGKA-UHFFFAOYSA-N 475.423 3.961 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1 226081155 IUXISPUFNABVJY-UHFFFAOYSA-N 452.576 3.874 0 40 JHAB O=C(C[C@H]1CN(C(=O)CCN2CCCC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257235363 GXNAYRXCEISSIH-REWPJTCUSA-N 462.034 3.824 0 40 JHAB CCOCCOc1ccc(CN(C)C[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 257281577 OPXWJAJWKRJISG-SFHVURJKSA-N 451.489 3.963 0 40 JHAB Cc1ccn(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c(=O)c1 257285424 PHAVBGHPVMVNHH-LJQANCHMSA-N 465.985 3.739 0 40 JHAB O=C(CSc1n[nH]c(Cc2ccccc2)n1)Nc1ccccc1I 408636442 XNLVASUASWVDTD-UHFFFAOYSA-N 450.305 3.731 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408641142 KRYUQTGRJVTAGM-IGWIYXKISA-N 496.563 3.507 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 408664722 JOZWUPYLZGPURX-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408672472 ZHSUGONLBXVQOT-BJHQWJLESA-N 467.349 3.531 0 40 JHAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(I)c1O 409087301 STXQLVTUEJTOMJ-ZROIWOOFSA-N 472.348 3.738 0 40 JHAB N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc(N2CCN(CCO)CC2)cc1 1547206394 VYHQYRVHMLAHMW-UHFFFAOYSA-N 461.591 3.691 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2COCCO2)c(C)c1 1335230 MOFZXIDPGFGZJS-HSZRJFAPSA-N 484.618 3.677 0 40 JHAB COc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 1376287 FYMUSNGLFNLTIJ-SANMLTNESA-N 499.527 3.712 0 40 JHAB COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@@H](c2cc(OC)c(OC)c(OC)c2)C1 1614254 ZDEGVSSGWFFBAQ-MRXNPFEDSA-N 460.479 3.784 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1 2434734 IHFFCUOSIKNOAI-UHFFFAOYSA-N 480.331 3.826 0 40 JHAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 2635935 VPYZHNTWYIPWQV-INIZCTEOSA-N 456.520 3.505 0 40 JHAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 3391142 YFZOEXGNKHABEG-UHFFFAOYSA-N 477.974 3.868 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc21 3433145 LMUBHLFRRSYMJW-UHFFFAOYSA-N 471.941 3.973 0 40 JHAB CCCCn1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 6131290 PDDRQEFLTJWWHP-QGZVFWFLSA-N 474.652 3.713 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 6321304 YLRPBMISTHKYFM-AREMUKBSSA-N 486.620 3.822 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)ccc1C 8686733 ICWHTWXGKUHZEK-UHFFFAOYSA-N 481.574 3.790 0 40 JHAB aggregator CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)cc1 8742817 BPBFFDQCYRSBOR-KRWDZBQOSA-N 490.647 3.975 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(SCc2cc(=O)n3c(C)csc3n2)nc1 8862451 QNFODMCOOIBKHA-UHFFFAOYSA-N 472.617 3.967 0 40 JHAB COc1cc(-c2nnc(SCC(=O)N3CCCC3=O)n2C2CCCCC2)cc(OC)c1OC 9119526 ZMDAESIMUSFNGV-UHFFFAOYSA-N 474.583 3.717 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 9234582 YSVYXDOPGHKLRS-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(CC(C)C)c3ccc(OC)cc3)s2)cc1 9405032 NIWQTZKVIDICPK-UHFFFAOYSA-N 476.580 3.659 0 40 JHAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)OCc1ccccc1 9411140 QUPGTQRPCAVOJB-MSOLQXFVSA-N 484.521 3.524 0 40 JHAB Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c12 9502684 FVAMDFZJYSQGBV-UHFFFAOYSA-N 494.495 3.574 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 9644175 TWTMIZCZGUAWOS-UHFFFAOYSA-N 487.666 3.831 0 40 JHAB O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9664529 GMOUDTLUOGNMKP-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9711836 CCYACXNHRKXQTI-UHFFFAOYSA-N 483.619 3.825 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N[C@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9882652 SXBGBUJALJZVBY-QFIPXVFZSA-N 463.607 3.698 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 10542048 PMTNFGXWJGOKEV-XMMPIXPASA-N 452.576 3.529 0 40 JHAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 11059427 QKEDMLRUOSQODJ-UHFFFAOYSA-N 490.946 3.638 0 40 JHAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4)c3n2)cc1OC 11695402 JCFSQVWNMAQQBF-UHFFFAOYSA-N 499.531 3.522 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)cc1 11914308 DWLCIJSNJAKVAH-UHFFFAOYSA-N 458.927 3.623 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)CNC(=O)c3cccc(Br)c3)CC2)c(OC)c1 11918835 FPJSMKDIVNRRFV-UHFFFAOYSA-N 489.366 3.521 0 40 JHAB COCC(=O)N1CC[C@H]2[C@H](CCCN2C(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)C1 11999599 PITCKYHFCHLSSB-VWNXMTODSA-N 472.589 3.947 0 40 JHAB Cc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)sc2nc3n(c(=O)c12)CCC3 12551527 FLSBKZBTVUNPFA-INIZCTEOSA-N 480.590 3.887 0 40 JHAB CCN1C[C@@H](CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)Oc2ccccc21 12552835 BSPSASCKRQENHT-OWSFEGEDSA-N 495.601 3.517 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)c1 12560134 NWGYVSJYQAYEQX-VGSWGCGISA-N 470.570 3.642 0 40 JHAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cn1)OCc1ccccc1 12561672 GHONTEZPXHTPQK-RUZDIDTESA-N 499.571 3.876 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)c2ccccc2)cc1 12593733 AGFGIZPUKRAPGJ-UHFFFAOYSA-N 452.532 3.990 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)c1 12627359 ZSXMHFPPSYUGRQ-QFIPXVFZSA-N 462.575 3.537 0 40 JHAB CC[C@@H]1c2ccsc2CCN1C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 12795535 OPLYSPWRIZNFFC-MRXNPFEDSA-N 462.515 3.851 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 12903610 AAVDPUMMKDOPGV-SANMLTNESA-N 493.629 3.623 0 40 JHAB Cc1cc(NC(=O)CN2CCN(C(=O)c3csc(-c4ccc(C(C)C)cc4)n3)CC2)no1 12910422 AYAPMXMAZXMJTA-UHFFFAOYSA-N 453.568 3.626 0 40 JHAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 13121478 RVGQAINWZVEATA-UHFFFAOYSA-N 482.631 3.539 0 40 JHAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 13127792 ZEPHUQUZCBDMDY-UHFFFAOYSA-N 488.573 3.640 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13150551 FJFLPOKPDININH-UHFFFAOYSA-N 480.468 3.795 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccncc1 13508045 MOIPDORPXHAACF-VWLOTQADSA-N 490.560 3.636 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)C1 13577187 WKIZPIAJQZZRHE-LALPHHSUSA-N 488.416 3.919 0 40 JHAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCn3c2nc2ccccc23)cc1 13592408 OKXMVTARUFAAKC-QHCPKHFHSA-N 469.545 3.502 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)CC2)cc1 13674240 LKBHNHFFVYQQIH-GOSISDBHSA-N 450.988 3.566 0 40 JHAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14235282 ODRXSWZKZBKGRS-OAHLLOKOSA-N 471.804 3.820 0 40 JHAB O=C(NC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 15655121 LYURZBSHFYZLOB-UHFFFAOYSA-N 470.978 3.880 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)N1CCCC1 15690843 SLAIIPNSNGGCRU-XMMPIXPASA-N 499.677 3.666 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 15972083 JYXGCELVKVPXJF-YDXRHMNESA-N 490.563 3.952 0 40 JHAB COc1ccc(/C=C/C(=O)NCCC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 16003192 QNVIRTMCELAFDI-FMIVXFBMSA-N 476.602 3.868 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cc(C)cc32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 16020420 IJUXZXBGFVOQSS-YDLHNXBPSA-N 476.042 3.845 0 40 JHAB CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(Br)cc3)co2)s1 16047740 SERVZKHDCVIMSR-UHFFFAOYSA-N 482.337 3.724 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1 16422531 OFEVJMQQCKQXCL-MRXNPFEDSA-N 466.504 3.507 0 40 JHAB CCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC 16742090 CFYRRLOACIXTCP-MZGCFZMMSA-N 479.558 3.684 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc(OC)c1OC 16753578 FFTAPXOXWYSNMJ-JOCHJYFZSA-N 458.470 3.959 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(F)c(F)c3)c12 16993099 CXPUIWBAEMJGHY-AWEZNQCLSA-N 472.473 3.890 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(Br)c3)c12 19165715 CJSHSMCNUQLZLP-MRXNPFEDSA-N 489.395 3.992 0 40 JHAB CN(CC(=O)NC1CC1)C(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccccc12 19297788 BZHAPGPQSYMDAS-UHFFFAOYSA-N 485.407 3.888 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)cc1 19622352 OPTUBKHUNQLGNK-QHCPKHFHSA-N 480.542 3.673 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 20014193 LDQAJLKJBZYNIO-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c(C)c1 20457541 OOXRVEJCHFBRCP-OAHLLOKOSA-N 486.375 3.551 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCCc2ccccc21 20488298 PKTYAUNPSQLXHM-UHFFFAOYSA-N 477.424 3.970 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3ccc(OC)cc3)c(=O)c2n1 20981718 PMSJBXUIHZXNCX-UHFFFAOYSA-N 467.526 3.540 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N[C@H](C)c1ccc(SC)cc1 22253153 IPLMTYLSMFKZNR-CQSZACIVSA-N 452.598 3.703 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccc(C)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697756 BCUUXMJWOJYJQF-SANMLTNESA-N 465.569 3.868 0 40 JHAB CCS(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(Cl)cccc3s2)cc1 22998276 RFNZNAYKFJLVJG-UHFFFAOYSA-N 494.038 3.722 0 40 JHAB O=C1c2ccccc2-c2ccc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)cc21 23078987 VUZXYQXUAYUNFD-UHFFFAOYSA-N 456.527 3.968 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCCC4)nc3c2=O)cc1 23108750 NPKODCYSZJMNJB-UHFFFAOYSA-N 489.557 3.546 0 40 JHAB Cc1cccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 24833132 KKOZLDIEOMXDIJ-OAHLLOKOSA-N 457.379 3.602 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)cc12 26099734 SMSHAFOOCXGMLH-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCN([C@H](C)c3nc4ccccc4s3)CC2)c1 26893207 CSANXEKXHNVRIG-QZTJIDSGSA-N 468.623 3.870 0 40 JHAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 30569983 WZBZLXTWHPFJER-KRWDZBQOSA-N 474.633 3.870 0 40 JHAB Cc1ncc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1-c1nc(-c2ccc(F)cc2)cs1 32615868 OYAJXKQDRBSABK-UHFFFAOYSA-N 485.566 3.946 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640117 JEAORLVGCYLSCM-AZUAARDMSA-N 457.621 3.634 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)CC3)cccc2c1 32895867 SLBXXOQKOJNLNC-SFHVURJKSA-N 495.601 3.593 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)cc1OC 33296785 WHHZSTWJVCRBJN-QGZVFWFLSA-N 464.522 3.614 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)c(OC)c1 33789069 GQTSUOUXSOLLRI-KIHHCIJBSA-N 470.481 3.695 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)ccc2Cl)C1 35287171 SHOJSNDLNXSAJK-IERDGZPVSA-N 482.021 3.932 0 40 JHAB CN(C)c1ccc(NC(=O)c2ccccc2SCC(=O)Nc2ccc3c(c2)OCO3)cn1 36393585 JSWVFEVMLPOJSD-UHFFFAOYSA-N 450.520 3.859 0 40 JHAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC[C@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cc1 44204307 LOWIYLXKFHATQF-IBGZPJMESA-N 497.573 3.596 0 40 JHAB COc1cc(NC(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccn23)cc(OC)c1 46047518 ZQYPMNCZHRMNBE-MRXNPFEDSA-N 479.562 3.634 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57607341 OCFADEWNAHTIJU-XMMPIXPASA-N 488.592 3.521 0 40 JHAB CN(CC(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 65565003 HDJOKHMNLVBYIO-JOCHJYFZSA-N 473.392 3.975 0 40 JHAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3nc4ccccc4s3)c2=O)ccc1F 67218802 CSWJNCVIRPUFBG-UHFFFAOYSA-N 466.519 3.910 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)cc1 67237964 KBAYAVGUCMDOMN-UHFFFAOYSA-N 456.568 3.987 0 40 JHAB O=C(CCc1ccccc1)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1 67896518 IPAUXHHDCXFPOG-SHQCIBLASA-N 462.521 3.858 0 40 JHAB biogenic,in-vitro O=C(C[C@H](c1cccc(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96114223 CIMXJXULCKARBA-HXUWFJFHSA-N 487.508 3.958 0 40 JHAB biogenic Clc1ncn(C23C[C@H]4C[C@@H](CC(c5nc6c7cnn(-c8ccccc8)c7ncn6n5)(C4)C2)C3)n1 102650808 LRJPMEAEYBKSPH-DQCONPEVSA-N 471.956 3.955 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 103281457 PWANLVZGHDGHSB-KBPBESRZSA-N 459.495 3.602 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 106358308 MOBYYJLRJZDEHO-KOSHJBKYSA-N 466.559 3.837 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)CC1 138472669 GLEATCKYYJVHON-UHFFFAOYSA-N 478.998 3.645 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1CCCN1CCOCC1 223531268 HEORITONQDSXDH-IZZNHLLZSA-N 490.677 3.790 0 40 JHAB CC[C@H](NC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1 223696847 PBCJXLSPBREANJ-VQTJNVASSA-N 464.584 3.525 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224089313 NEFUZKVGJFPWAH-OAQYLSRUSA-N 495.645 3.795 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 224529893 WKTLGDBNANMJKL-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1 224623729 GSLHAVSMULPTMB-UHFFFAOYSA-N 456.608 3.648 0 40 JHAB CN(c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)S(=O)(=O)c1cccs1 225046217 UDNVYDGCQYHMCC-UHFFFAOYSA-N 459.574 3.739 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 225182930 RPJXPMLPGZYLEZ-JOCHJYFZSA-N 462.612 3.733 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1 225462999 KEZFXNHCFWSDFQ-IBGZPJMESA-N 476.595 3.669 0 40 JHAB CN(Cc1cccnc1)Cc1nc(C2(O)CCN(C(=O)CCc3ccccc3)CC2)cs1 225476550 DOZWPYWAWKIVEO-UHFFFAOYSA-N 450.608 3.613 0 40 JHAB biogenic,in-vitro COc1ccc(CN(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 225999247 FURWYLLHQUHISA-UHFFFAOYSA-N 466.603 3.896 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 226404466 FCIJWTDTDAOLCX-HDRUWZRXSA-N 458.514 3.868 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 248123519 GIBITXFXFSWMPN-YCAMKHIRSA-N 469.472 3.596 0 40 JHAB CN(CCc1ccccn1)[C@H]1[C@H](NC(=O)OC(C)(C)C)CC[C@@H](Oc2ccc(F)cc2)[C@@H]1O 257209946 BSMYHOIHBSWAKQ-LUKWVAJMSA-N 459.562 3.559 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3ccc4cc[nH]c4c3)CCO2)CC1 257302456 SCZOVRWQWCCHSO-MHZLTWQESA-N 497.039 3.635 0 40 JHAB Cc1ccc(Oc2ncccc2C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)cn1 257311692 UKQGZLJLRHRYAF-BKMJKUGQSA-N 460.509 3.995 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(Cl)cc2)(CC(N)=O)CC1 257335673 YLIWFJDELYZUHM-UHFFFAOYSA-N 454.951 3.513 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](CC)c1ccc(OC)c(OC)c1 260796078 PBCJXLSPBREANJ-PMACEKPBSA-N 464.584 3.525 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)c1 408584101 LOXXPLJRUUNEEA-UHFFFAOYSA-N 479.986 3.927 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 408613358 WODDHDOLDPNSLR-UHFFFAOYSA-N 483.384 3.811 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)c(OC)c1 408653326 FFRPSNDBVHQERQ-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)CC1=O 408655480 HCZYUUQLGPTLHH-MZTRBVECSA-N 460.530 3.879 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 408664352 QKGHNPPJNUAIAY-HDICACEKSA-N 468.893 3.600 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1OC 408985986 BPICBIXPZOUVEX-HSZRJFAPSA-N 499.589 3.922 0 40 JHAB COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409052862 ITWZSYBRMAUPAO-WSBKAMHLSA-O 493.381 3.782 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 409108104 VLFARYPHFNQIGP-YBFXNURJSA-N 455.488 3.952 0 40 JHAB CCCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409199083 GYUKGKUTLQAUPQ-UHFFFAOYSA-N 459.793 3.820 0 40 JHAB O=C1NCCCCC2(CCN(Cc3cccc(F)c3)CC2)C(=O)NCCOc2ccccc21 643566743 YCKNFEWVWYYCJP-UHFFFAOYSA-N 453.558 3.517 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2csc(C)n2)Cc2cc(F)c(F)cc21 643581253 HQKPONFXZKWASR-UHFFFAOYSA-N 464.582 3.770 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1cccc(F)c1)CC2 1549166530 FZZRRXXSIPBTGE-JOCHJYFZSA-N 451.542 3.537 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c1 914764 OFWCXYHCTXXCSX-NRFANRHFSA-N 468.575 3.717 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 918715 OTIPUCVTIFDEIM-UHFFFAOYSA-N 484.530 3.538 0 40 JHAB O=C(c1cccs1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378125 HGYGPTPBBKFDEX-UHFFFAOYSA-N 476.510 3.932 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)cc1 2628248 HEHFDECCFPVZTC-UHFFFAOYSA-N 486.550 3.765 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1 3215499 DCXHWNOJFIYZOY-LJQANCHMSA-N 490.581 3.568 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 3406250 UTAHGHQXAWQRGS-UHFFFAOYSA-N 479.484 3.688 0 40 JHAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 6148033 ITFAVJMCZBPPEX-UHFFFAOYSA-N 483.015 3.877 0 40 JHAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC 8719813 DXWMKZMDYXUORV-UHFFFAOYSA-N 473.045 3.559 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)no1 8723364 GNCFXGPQJIZCSN-UHFFFAOYSA-N 450.586 3.957 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 8748530 RDIQJSVJVCIOGO-UHFFFAOYSA-N 483.512 3.958 0 40 JHAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)N1CCN(C(=O)c2ccco2)CC1 8849201 WBFGTSSILIPHMH-UHFFFAOYSA-N 479.606 3.985 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3Cc4ccccc4O3)c2)c(=O)n(-c2ccccc2)n1C 8879420 XUULASUIISVNIO-HSZRJFAPSA-N 468.513 3.679 0 40 JHAB Cc1ccccc1-n1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1-c1cccnc1 9220659 XSZSHXDIGNLDRH-UHFFFAOYSA-N 477.571 3.575 0 40 JHAB Cc1ccc(C2=NN(C(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)[C@H](c3ccco3)C2)cc1 9338190 HIRWMNZRIWMHRR-QFIPXVFZSA-N 476.558 3.860 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)n1 9431789 NUUSSUXYZVQMDL-MRXNPFEDSA-N 454.017 3.634 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc(C)n2-c2ccccc2)c1 9508146 SILFFEXMECBIOK-UHFFFAOYSA-N 473.624 3.645 0 40 JHAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1cccc(C(F)(F)F)c1 9530540 RZSOBUCFWIWLGJ-KSSFIOAISA-N 456.486 3.654 0 40 JHAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1ccc2c(c1)OC(F)(F)O2 9585615 RIDMBHBTMIBOSV-XMMPIXPASA-N 479.439 3.637 0 40 JHAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)cc1 9660620 JKFRXYMPMYBESE-UHFFFAOYSA-N 485.327 3.561 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(Oc2ccccc2)cc1 9761687 HKSYIIOOMRTFFF-UHFFFAOYSA-N 492.509 3.969 0 40 JHAB Cc1ccc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)cc1 9872407 SUHIOMYYBZEABA-HSZRJFAPSA-N 483.615 3.883 0 40 JHAB COc1ccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)Cc1ccccc1 10213378 JIVWNSODSVEKSC-XMMPIXPASA-N 493.629 3.520 0 40 JHAB COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)sc2c1 11121458 OWDYGRVBGJBFCA-UHFFFAOYSA-N 465.984 3.998 0 40 JHAB CCc1cc2c(=O)n(CCc3ccc(OC)c(OC)c3)c(S[C@H](C)C(=O)OC)nc2s1 11307767 XFQNBHLBRFRESF-CYBMUJFWSA-N 462.593 3.934 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 11419284 RQWUDPYGZATPEO-UHFFFAOYSA-N 495.557 3.884 0 40 JHAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2=O)c1 12072298 NPWZATKYZDDWNO-UHFFFAOYSA-N 479.968 3.577 0 40 JHAB CCNC(=O)c1ccccc1NC(=O)C1CCC(C(=O)Nc2ccccc2C(=O)NCC)CC1 12137189 PQJDLIFPIOSUMD-UHFFFAOYSA-N 464.566 3.570 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(C)cc2)cc1OC 12285355 WQLUNLWNUKQWBK-UHFFFAOYSA-N 480.652 3.855 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3(N(C)C)CCCCC3)cc2)cc1 12525827 ZYSMXRAOCASPJB-UHFFFAOYSA-N 459.612 3.880 0 40 JHAB CN1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2nc3ccccc3nc21 12784261 RKQQPHGTAREJPG-UHFFFAOYSA-N 493.633 3.610 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 12786440 MBRJZWLTWYGMCX-VWLOTQADSA-N 496.633 3.830 0 40 JHAB COc1ccc(C2(CNC(=O)CCc3c(C)c4ccc(O)cc4oc3=O)CCOCC2)cc1 12901588 YRTYYICUFZRZQS-UHFFFAOYSA-N 451.519 3.613 0 40 JHAB biogenic C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(Cl)cc1Br 12990203 ZZEFDIJGWPTKFX-CYBMUJFWSA-N 494.773 3.704 0 40 JHAB Nc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)n1 13597847 TVNFZIKAJSNMKI-OAQYLSRUSA-N 455.543 3.975 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685051 KNIJZKRTCIFOQC-UHFFFAOYSA-N 463.987 3.519 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc12 14017102 PFUGLOKNVSULOP-UHFFFAOYSA-N 497.042 3.989 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCCCC1 14199821 ADZPIABFAKRMRF-ACCUITESSA-N 498.630 3.964 0 40 JHAB Cc1nc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nn1-c1ccc(F)cc1 15195545 WRVBPWJQWQVMDL-UHFFFAOYSA-N 479.537 3.788 0 40 JHAB C[C@H](OC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)C(=O)N1CCCC1 15981327 OJZRRRBHDDKAAZ-KRWDZBQOSA-N 467.953 3.585 0 40 JHAB O=C(COC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)NCc1ccco1 16044804 FNSNFGGFTIHNNO-UHFFFAOYSA-N 476.407 3.789 0 40 JHAB COc1ccc(-c2nn(CC(=O)Nc3ccc(OC)c(OC)c3)c(=S)n2-n2cccc2)cc1 16778115 OAQIYLYHHJKDQC-UHFFFAOYSA-N 465.535 3.858 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@H](C)C(=O)NC1CCCCCC1 16826161 SFYJCQPRJMPZBD-QGZVFWFLSA-N 478.545 3.876 0 40 JHAB CC(C)N(C(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(C)C 16863828 KOJNSCMISPWOTA-INIZCTEOSA-N 492.560 3.683 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S[C@@H](C(=O)NC3CC3)c3ccccc3)nc2c1 17742020 RNWCMIHEDCZZNX-JOCHJYFZSA-N 489.553 3.936 0 40 JHAB Cc1nc(-c2cccc(NC(=O)COC(=O)C3CCN(C(=O)c4ccco4)CC3)c2)cs1 19483947 AANQEALAHRVZFS-UHFFFAOYSA-N 453.520 3.746 0 40 JHAB CCN(CC(=O)N[C@H](C)c1ccc(Br)cc1)S(=O)(=O)c1cc(C)ccc1OC 20014761 JQPIFUWKCBUQBK-OAHLLOKOSA-N 469.401 3.654 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1 20020391 LWPZVLGYIYPULJ-UHFFFAOYSA-N 466.437 3.931 0 40 JHAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308873 NVVOXESLXIFFBM-QHCPKHFHSA-N 498.963 3.731 0 40 JHAB Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 20587889 LQKNCIVGFHIMIX-UHFFFAOYSA-N 492.601 3.627 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)O[C@H](C)C(=O)Nc1ccccc1Cl 21605088 LGMFIQWGVLHURZ-OAHLLOKOSA-N 476.938 3.904 0 40 JHAB COc1cccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@H]2CCS(=O)(=O)C2)c1 21787887 ZDHLDKRVXJZRNZ-SFHVURJKSA-N 458.511 3.627 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1OC 22523541 MVFVZOIKYCAZTA-KRWDZBQOSA-N 476.595 3.624 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)N2CCOCC2)cc1OC 22702809 FOBUVKCMZQZQDZ-HSZRJFAPSA-N 495.624 3.956 0 40 JHAB O=C(Nc1ccc(C(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1)NC1CC1 25008601 JOPQBQAZHTVGER-UHFFFAOYSA-N 461.349 3.876 0 40 JHAB Cc1nc(-c2ccc(CCNC(=O)Cn3cnc4c(oc5ccccc54)c3=O)s2)cs1 32837336 MSHWQVVBWLWSSU-UHFFFAOYSA-N 450.545 3.995 0 40 JHAB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 35683155 MTSOLVVGCHCQNP-MRXNPFEDSA-N 487.541 3.931 0 40 JHAB C[C@@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 35900199 IFVDNUREXQREPB-GZJOHOGISA-N 465.933 3.879 0 40 JHAB COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2F)c2c1Cc1cc(OC)c(OC)cc1-2)C(C)C 36352543 RTFVXEHREIDJFQ-NRFANRHFSA-N 467.497 3.527 0 40 JHAB CC(C)(C)NC(=O)NC(=O)CCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 36392002 SVKIAUJEMJOOCH-UHFFFAOYSA-N 481.578 3.829 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)ccc1NC(=O)Cn1cccn1 40155038 UOSSIIVSSSTKAP-UHFFFAOYSA-N 495.605 3.503 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C 44840581 OUSPKYRZHYGOIM-NRFANRHFSA-N 472.607 3.785 0 40 JHAB O=C(CCNC(=O)c1nc(S(=O)(=O)Cc2ccccc2Cl)ncc1Cl)Nc1ccccc1 46085986 QGUBHXVHCXUQAJ-UHFFFAOYSA-N 493.372 3.516 0 40 JHAB CCOc1ccc(CCNC(=O)C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1OCC 58171900 AKAFFDBQAJONLZ-UHFFFAOYSA-N 465.506 3.627 0 40 JHAB CCOCCN(C[C@@H](C)C(=O)OC)C(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1C 58324757 FDZFBPFMQLFORW-FMQWLBJXSA-N 461.990 3.889 0 40 JHAB C[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 62678876 OANRTDHMSXQNBF-MRXNPFEDSA-N 475.973 3.966 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@H](c2ccco2)C1 72314479 OSZLJWUOLKDMFO-FQEVSTJZSA-N 477.539 3.720 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1 97549926 PPQFUHHARIZHKW-ZNTNEXAZSA-N 455.536 3.945 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 100398993 BVACNIVVTQYJHI-MFEPBUMGSA-N 482.536 3.511 0 40 JHAB COc1ccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)cc1 101530796 ITICYHSOKSBPTR-HSZRJFAPSA-N 491.617 3.885 0 40 JHAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1 223479754 LERLBAUKCKDDKJ-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223740855 LQGTXLKVKIJLBN-SFHVURJKSA-N 494.057 3.783 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-n1cnnc1 223888315 VQZMFSXVZKRBGA-GOTSBHOMSA-N 458.595 3.646 0 40 JHAB Cc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 224432600 LLCBZHYGFLIECZ-AUUYWEPGSA-N 452.523 3.846 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(-c4ccc(C)cc4)s3)s2)cc1 224461038 ILOZYRFRWFWVIH-UHFFFAOYSA-N 472.577 3.727 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224566612 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WAUNJHBJOZYJHQ-UHFFFAOYSA-N 450.532 3.805 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1OC 409023037 BQPBYVQEOTVEHB-RQZCQDPDSA-N 488.338 3.696 0 40 JHAB O=C(O)COc1ccc(Br)cc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O 409074188 KWRHJWCSDWTCBM-VGOFMYFVSA-N 451.660 3.663 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C)n2CC)cc1 409150865 FETCDMHAWQWHKM-SFHVURJKSA-N 481.622 3.983 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)c1 409378142 MMGJWSSGQATDBV-UHFFFAOYSA-N 472.607 3.901 0 40 JHAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1OCC(=O)OC 409390608 GCTPJBCJTSEINY-GRSHGNNSSA-N 472.950 3.678 0 40 JHAB O=C(Nc1nc([C@@H]2CCCN2CC(=O)N2CCCC2)cs1)c1ccc(Br)cc1 585272081 KXVOFJIQCRXMHW-KRWDZBQOSA-N 463.401 3.917 0 40 JHAB COCC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585282056 GOGVWEQQYZVTJU-ZEZDXWPOSA-N 480.649 3.930 0 40 JHAB COc1ccc(C(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)cc1-n1cccc1 643554379 QYFSZQFNOOAPND-UHFFFAOYSA-N 460.578 3.817 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCn3ccnc3)ccc21 643578012 MUWWTWNADTVEPX-UHFFFAOYSA-N 481.641 3.611 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1cc(F)cc(F)c1)CC2 1549166880 KDJNHMSOALRONL-QFIPXVFZSA-N 469.532 3.676 0 40 JHAB Cc1cc(C)nc(-n2[nH]c(C(=O)N3CC[C@@H](c4cccc(C(F)(F)F)c4)C3(C)C)cc2=O)n1 1587542887 ZYJWWTOOXDAIEK-KRWDZBQOSA-N 459.472 4.000 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C 628882 GVMSRCPZSDLJPT-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 923503 XYAAWCXUYIEJAP-OAQYLSRUSA-N 456.564 3.523 0 40 JHAB COCCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nc2ccccc2c1=O 3299948 KPDQJQLMBVTGKL-UHFFFAOYSA-N 472.876 3.841 0 40 JHAB O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3416487 MJNCUMSJFINRST-UHFFFAOYSA-N 468.815 3.917 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)c1 3427511 PCBHJPIPHHHGHL-JOCHJYFZSA-N 467.522 3.538 0 40 JHAB O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 3437725 GWWZPZDZZRJYLA-UHFFFAOYSA-N 450.866 3.669 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 4399693 HRLUOUYAVKQDOV-WIOPSUGQSA-N 481.593 3.516 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 8720709 QBEIAILISMVQEA-INIZCTEOSA-N 483.546 3.554 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 8755537 SWNSKZKSRILJMR-WIOPSUGQSA-N 463.534 3.876 0 40 JHAB CCOc1cc(C(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc(OCC)c1OCC 8768894 ITMVFEBWNLOZSV-UHFFFAOYSA-N 479.599 3.559 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918748 WSJWVOHCMYOHCN-UHFFFAOYSA-N 486.521 3.845 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)cc1 8922139 GIDDSOIEBYNREP-UHFFFAOYSA-N 493.468 3.820 0 40 JHAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(=O)(=O)N1CCCCC1 9063792 ZPLHOSIWZRCPMD-UHFFFAOYSA-N 492.041 3.794 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N3CCN(c4ccccc4)CC3)CC2=O)c1 9095610 YYRHJTSCAGIAQC-NRFANRHFSA-N 498.583 3.649 0 40 JHAB C[C@@H]1CSC(N(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccc(Cl)cc2)=N1 9125586 MZGVCBXKHJKCFG-CABCVRRESA-N 471.966 3.989 0 40 JHAB Nc1nc(COC(=O)CNC(=O)c2sc3ccccc3c2Cl)nc(Nc2ccccc2)n1 9127169 GWMSNFUHATWBET-UHFFFAOYSA-N 468.926 3.539 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 9129431 XLFNGFOYFYDJOA-RUZDIDTESA-N 491.613 3.841 0 40 JHAB CCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(OC)cc1)S2 9239181 VYTSOYDHUKCZFA-MOPGFXCFSA-N 459.959 3.909 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(OC)c(OC)c3)scc12 9381311 YDTBLUILVDZMEI-UHFFFAOYSA-N 479.514 3.893 0 40 JHAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)cc3c2C1 9440719 LYDPUAGYFHLXNW-MRXNPFEDSA-N 455.555 3.579 0 40 JHAB CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9460091 UZDGXWKFEPNGRH-UHFFFAOYSA-N 472.950 3.819 0 40 JHAB Cc1cccc(NC(=O)NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1C 9577801 KUNUZRFUNSTIBI-HHHXNRCGSA-N 470.529 3.642 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnnn2)cc1 9634163 JZPYFNXTURPUCB-HNNXBMFYSA-N 491.529 3.752 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)sc(C(=O)N(C)C)c1C 9634201 OFTOUHXVPNFSHE-UHFFFAOYSA-N 481.987 3.591 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 9634565 DLLSQIVYIKXIKZ-JLTOFOAXSA-N 482.352 3.869 0 40 JHAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 9702420 UCLZFSSYUUWHJM-HNNXBMFYSA-N 452.511 3.577 0 40 JHAB COc1cc(C(=O)N[C@H](c2ccc3c(c2)CCC3)c2cccs2)cc(OC)c1OCC(N)=O 9986418 TWKXFHROMPHCBN-HSZRJFAPSA-N 466.559 3.638 0 40 JHAB CCOc1c(Cl)cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 11000139 HOIXHKQXPMEIKJ-UHFFFAOYSA-N 466.987 3.593 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCc1ccc(OC)c(OC)c1 11119933 GGGOQSFYTQSPBF-UHFFFAOYSA-N 480.586 3.801 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1 12591656 UPEOBNZISOCLTQ-SFHVURJKSA-N 478.555 3.571 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3N3CCCCC3)C2)cc1 12638492 LDMSIYSOBFNWBH-LJQANCHMSA-N 457.596 3.725 0 40 JHAB C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCCC1 12710320 KHBXCOIFLVPZAK-JTYJAPAGSA-N 493.645 3.512 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cc1 12741178 RSFJDXOBWRMTER-UHFFFAOYSA-N 465.531 3.641 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C1CC1)OCO2 12789745 RBFBWFIPBFIJAZ-UHFFFAOYSA-N 456.549 3.927 0 40 JHAB CCOc1ccccc1C(=O)N[C@@H](C(=O)O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1)C(C)C 12902568 SSFMJDVRLRMMKE-FGZHOGPDSA-N 456.514 3.542 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12975965 JJAJIKLUEGHZNK-UHFFFAOYSA-N 471.575 3.981 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1S(C)(=O)=O)CC2 12987164 BPMUBOQQTSAZFP-AREMUKBSSA-N 480.586 3.694 0 40 JHAB CCc1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 13059674 UOFZLWDDDKIFIA-HXUWFJFHSA-N 457.640 3.556 0 40 JHAB Cc1nn(C)c2c1[C@@H](c1cc(Cl)c3c(c1)OCCO3)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 13097899 PDLSZXDZUKILOG-MOPGFXCFSA-N 487.343 3.689 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(-c3ccc(O)cc3)cc1)n2CCC 13113165 XQNTZMOCBMQXIU-UHFFFAOYSA-N 476.533 3.826 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 13128094 BJOIYVSNAKNJMW-LJQANCHMSA-N 497.596 3.850 0 40 JHAB CC(C)[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13500418 VWOLFWAZZHIGSN-GBXCKJPGSA-N 494.596 3.737 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 13617764 SGZMIGCRNWUUFO-SGNDLWITSA-N 460.486 3.764 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cccc4ncccc34)cs2)cc1 13688251 SLVMQXBGHGROGP-UHFFFAOYSA-N 454.533 3.682 0 40 JHAB O=C(NC[C@H](O)c1ccccc1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 13690022 COAHJAHKXSBBTJ-IBGZPJMESA-N 453.545 3.561 0 40 JHAB COc1ccc(Br)cc1COC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 14063854 CXLIFPIVNRKUIS-UHFFFAOYSA-N 472.357 3.510 0 40 JHAB CCCCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 14068110 UINFTOIHKPLGFO-UHFFFAOYSA-N 450.568 3.628 0 40 JHAB Cc1ccc(N2CCN([C@H]3CCc4c(c(C(=O)N(C)Cc5ccccc5)nn4C)C3)CC2)cc1 14531403 MCUCDMUUBDEYBR-DEOSSOPVSA-N 457.622 3.680 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 14829222 GDBUHTJQSAUXIW-BGYRXZFFSA-N 499.633 3.892 0 40 JHAB COc1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCC[C@@H]1C 15576608 SRVZTANQIXHUMA-HNNXBMFYSA-N 478.567 3.536 0 40 JHAB O=S(=O)(NCCc1csc2nc(-c3cccc(F)c3)nn12)c1ccc2c(c1)CCCC2 15783990 MMAFFDGQKYNPNI-UHFFFAOYSA-N 456.568 3.997 0 40 JHAB Cc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 15972405 FTERLLSORKNUPR-MVPDCNEZSA-N 494.526 3.783 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001920 DXTOYFRFQKMZLK-UAKAABGRSA-N 453.901 3.527 0 40 JHAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 16037871 ZPZPNFJGMOEASD-JLLPCOHGSA-N 453.473 3.854 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cc2C1=O 16262062 QTGWROREZHDGQC-FQEVSTJZSA-N 450.926 3.989 0 40 JHAB COc1ccc(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H](C)O)cc1OC 17049869 PHLYDQYHSANZFD-OLZOCXBDSA-N 477.970 3.567 0 40 JHAB CN(CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 17840713 OEXKMYXTFOGQRK-UHFFFAOYSA-N 495.601 3.905 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 19498276 QPIFONHFMWRECB-NRFANRHFSA-N 475.614 3.785 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1 19937922 BRVAKNIUJPDUKG-UHFFFAOYSA-N 454.504 3.648 0 40 JHAB Cc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1Cl 19952032 PTRUOQUTNBDQCU-AFUMVMLFSA-N 485.949 3.692 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1Cl 20006431 PARYRKHTNFKARU-OAQYLSRUSA-N 488.993 3.563 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 20456152 ZXLQBINOXZQTAM-UHFFFAOYSA-N 487.390 3.835 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(OC)c3)cc2)cc1 20460185 POYZOSFQBQGAHN-MRXNPFEDSA-N 456.520 3.911 0 40 JHAB COc1cccc(-c2nc(CC(=O)N[C@@H](CC(=O)O)c3ccc(OC)c(OC)c3)cs2)c1 20723891 OYIIWSVPNQNALP-SFHVURJKSA-N 456.520 3.711 0 40 JHAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21 20765799 JRPYAVOZPYNQJV-UHFFFAOYSA-N 475.614 3.786 0 40 JHAB COc1ccc(OC)c(CNC(=O)c2ccc3c(O)nc4c(-c5cccc(C)c5)nnn4c3c2)c1 21867873 VBSAYOSYNHDDHE-UHFFFAOYSA-N 469.501 3.906 0 40 JHAB CCn1c(CCC(=O)N2CCC[C@@H]2c2ccc(OC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 22008273 SYIIZIBKXOOLTF-JOCHJYFZSA-N 484.622 3.611 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)N[C@H](C)c2cccc3ccccc23)CC1 22781890 VBPRGCFFOYOIJA-OAQYLSRUSA-N 458.606 3.836 0 40 JHAB CCOc1ccc(-c2noc(Cn3c(=O)n([C@@H](C)CC)c(=O)c4ccccc43)n2)cc1OC 23126742 RQRNKDPWPGDUJI-HNNXBMFYSA-N 450.495 3.640 0 40 JHAB NC(=O)[C@@H]1Cc2ccccc2CN1c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 23989493 WSGKBJNTFDSJHF-IBGZPJMESA-N 491.642 3.669 0 40 JHAB CCCCn1c(CN(C)Cc2ccc(OC)c(F)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 26866456 CBXYJDKAZYPOPD-UHFFFAOYSA-N 479.556 3.514 0 40 JHAB CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 31157877 MAYJEFRPIKEYBL-NAZIUYNRSA-N 454.519 3.925 0 40 JHAB biogenic,in-vitro COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)cc1 32597972 CSLDQQZKEWBLDE-MPGHIAIKSA-N 473.503 3.552 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nc(-c3ccccc3)oc2C)ccc1C 32707929 UVGQONFAJMWDRC-UHFFFAOYSA-N 485.562 3.784 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1c(F)c(F)c(F)c(F)c1F 32721647 GDWLWOTWZHSFBL-UHFFFAOYSA-N 454.442 3.672 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2cn3ccsc3n2)c1 32976263 QRXGDXOYRFNDQI-UHFFFAOYSA-N 470.576 3.801 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 33937153 FDFIWKWVJGZHSW-GGAORHGYSA-N 462.554 3.749 0 40 JHAB NC(=O)C1(C2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 36618852 FUCVRTUMBNWVRI-GOSISDBHSA-N 452.382 3.773 0 40 JHAB CC(C)c1cccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)c1 36722562 FPNYOQYXAITAHH-HNNXBMFYSA-N 457.577 3.815 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 44873908 BAPFPMLOSJRKMT-HXUWFJFHSA-N 473.639 3.542 0 40 JHAB Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 56918668 SDYYPYMCYUPWRU-UHFFFAOYSA-N 491.588 3.833 0 40 JHAB CCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1 57316308 LGOQAURNIWTEKJ-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCCCC3)c3nnnn3c2c1 57675112 ZNQTUCOJLSKCHU-QFIPXVFZSA-N 461.574 3.743 0 40 JHAB C[C@@H](NC(=O)C(=O)NCC1CCN(Cc2ccc(Br)cc2)CC1)c1ccccc1 59488276 HKECJIDXESRMNC-QGZVFWFLSA-N 458.400 3.655 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCCCn3c(=O)oc4ccccc43)c2)cc1 62594945 VEUWFINZLWMZDZ-UHFFFAOYSA-N 482.514 3.651 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3F)Oc3cc(C)ccc32)cc1 64986425 LCSJLEZZUGGARQ-JOCHJYFZSA-N 474.485 3.877 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1 67219530 NPSCLZPBBRSYMT-UHFFFAOYSA-N 477.498 3.700 0 40 JHAB COc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1 71326910 LNFKKVRBVBKIMK-UHFFFAOYSA-N 481.306 3.975 0 40 JHAB O=C(NC1CCCCC1)[C@@H]1CCCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C1 84444889 GHAWRUSNDRLIIC-MRXNPFEDSA-N 484.647 3.874 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 89365248 VHQAULGPDBDQND-UHFFFAOYSA-N 457.504 3.757 0 40 JHAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(=O)N3CCOCC3)C2)cc1Cl 95947235 ZFHFXSKMMNJPBL-REWPJTCUSA-N 455.986 3.899 0 40 JHAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)NCCc2cccs2)cc2c1OCO2 96336001 MRJTWLMZHJMEHM-YKSBVNFPSA-N 491.521 3.844 0 40 JHAB COCCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(S(C)(=O)=O)ccc21 100872814 ZGXSIANXUPRVRA-QOCHGBHMSA-N 489.402 3.566 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)c1C 222609601 XXSQYPRASIOMCN-UHFFFAOYSA-N 454.596 3.660 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 222634328 BJUDMPBAOZUKOW-IBGZPJMESA-N 450.560 3.564 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222795820 SEGITVKJINAPKR-SFHVURJKSA-N 494.057 3.746 0 40 JHAB O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223134799 NYVINEMQQRZFNH-XMMPIXPASA-N 450.966 3.631 0 40 JHAB Cc1cccc(N(CCCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)c1C 223264517 QVPUSOUUHKDFOB-UHFFFAOYSA-N 473.639 3.961 0 40 JHAB CN(c1ccc(OCC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O 223337267 ONZGEKJDZMOHCO-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1NS(=O)(=O)c1ccccc1 223852591 BSCILXOMJORQPE-KRWDZBQOSA-N 472.588 3.690 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1cc(C)cc(C)c1 224079887 JDFRLGSCNVFTJH-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 224643827 PIWYUIUKKOGXDR-DEOSSOPVSA-N 495.601 3.809 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 224901303 QLXCILSZZQHBIX-XMMPIXPASA-N 472.582 3.671 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225224429 UAWIUHAFOAXKSC-AZUAARDMSA-N 491.629 3.541 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225411153 SOAKIUCFDOXDEI-MOPGFXCFSA-N 456.583 3.977 0 40 JHAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)s1 225747959 MPXGKUHCTOTWAN-UHFFFAOYSA-N 453.771 3.739 0 40 JHAB COc1ccc2c(c1)CCC[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225854222 OGZHDLHLOWXVSQ-KRWDZBQOSA-N 478.983 3.808 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 225943055 MLEYOKRSKIMEJO-YVEFUNNKSA-N 455.349 3.546 0 40 JHAB NC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1 257233805 GQUOJJDEEOAPEF-FQEVSTJZSA-N 457.379 3.719 0 40 JHAB O=C1CO[C@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1c1cccc(Cl)c1 257247144 IXRVGKFYUVMXLO-SANMLTNESA-N 468.981 3.714 0 40 JHAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)CCc2ccc(F)cc2)C1)N1CCOCC1 257266208 MBZTUQCUUNQYSU-HHHXNRCGSA-N 486.559 3.834 0 40 JHAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2cn3ccnc3cn2)C1 257290577 QDMNQLSXJKPUGD-FQEVSTJZSA-N 460.509 3.779 0 40 JHAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1 260899538 LXAJVCZKBPYZCH-QHCPKHFHSA-N 480.586 3.839 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260931463 HPTVYCILBNESFE-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc(F)cc1 408587149 RDFLWHTZTBAAQB-UHFFFAOYSA-N 456.539 3.963 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(C)c(Cl)c1 408618765 FQWPAOHKIPBGAG-UHFFFAOYSA-N 491.013 3.564 0 40 JHAB COCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1C 408625385 SJMHKKLSTGMSCO-UHFFFAOYSA-N 454.548 3.751 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1Cl 408627227 YMNHBWHAPCVGMB-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408665151 OJUGQDLBEJQDOO-IKTUDFLQSA-N 478.932 3.834 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408847835 SMZCESYYGGXGBW-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 409052682 HRXCOOOFRPFZNI-FTJBHMTQSA-O 471.581 3.558 0 40 JHAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC 409061137 VZWCKLVHCJAALW-UYRXBGFRSA-N 454.548 3.804 0 40 JHAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1 409124703 LJBCQDUPRKVHOQ-INIZCTEOSA-N 453.568 3.837 0 40 JHAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 409375400 KHPIQMGJLOBLNT-MRXNPFEDSA-N 476.320 3.586 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 409409634 JBKFRFCMQRONJY-HNNXBMFYSA-N 464.609 3.905 0 40 JHAB CS(=O)(=O)c1ccc(OCCCC(=O)N2C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)cc1 620856502 AHHKLUAODZCDIP-CHWSQXEVSA-N 461.424 3.838 0 40 JHAB Cc1nccn1CCC(=O)N1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643566253 VXGOIEQVEKJQDB-UHFFFAOYSA-N 498.967 3.904 0 40 JHAB COc1ccc([C@@H](CC(=O)NCCn2ccc3cc(OC)ccc32)c2oc(C)cc(=O)c2O)cc1 1547139682 XRSFODHPCHQMIB-JOCHJYFZSA-N 476.529 3.964 0 40 JHAB biogenic COC(=O)c1ccc(-c2cc(Nc3ncnc(Cl)c3N)c(N3CCN(C)CC3)cc2F)cc1 1857793879 OJKKQFXKCBBMPW-UHFFFAOYSA-N 470.936 3.800 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1 779431 NMYDSFXCSBJOBB-UHFFFAOYSA-N 451.504 3.786 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 877798 NSPYMLJFYBXTDX-FQEVSTJZSA-N 499.568 3.726 0 40 JHAB CC(C)(C)C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1 1334862 XATRIDUOBVSGTN-CYBMUJFWSA-N 463.369 3.622 0 40 JHAB O=C(c1cccc(F)c1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 1359385 XYKWKRCMDGJLIB-UHFFFAOYSA-N 484.553 3.680 0 40 JHAB COC(=O)C(=O)c1c(C(=O)OC)nc2[nH]n(-c3ccccc3)c(=O)c2c1-c1cccc2ccccc12 1591680 ORNSRRSTQNXGOQ-UHFFFAOYSA-N 481.464 3.676 0 40 JHAB COC(=O)CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 2273196 WAGUQSFOTPIOAI-UHFFFAOYSA-N 460.577 3.962 0 40 JHAB CCc1cc2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ncnc2s1 2655024 AOMBMUPQFNTLAI-UHFFFAOYSA-N 497.067 3.532 0 40 JHAB O=C(OCCOc1ccc(Br)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 3251787 GUVHWWIFTYQJNL-UHFFFAOYSA-N 480.336 3.756 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2C1=O 3352448 BGRNENJDXPRMCJ-UHFFFAOYSA-N 450.278 3.580 0 40 JHAB CCOC(=O)Nc1ccc2c(COC(=O)CCS(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1 3365986 CSQKKCGBKHCOPD-UHFFFAOYSA-N 473.503 3.577 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 8582756 UBANTYMLABSVBZ-DEOSSOPVSA-N 472.549 3.799 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 8599026 IJXSEYWYZAYTKF-UHFFFAOYSA-N 453.568 3.584 0 40 JHAB CCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995337 GWIRWVRGVLZFEA-UHFFFAOYSA-N 454.571 3.845 0 40 JHAB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9115506 BCMKQCVTESZVBY-QGZVFWFLSA-N 454.486 3.788 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)c1 9120692 YDOLXMOHVZTEQH-UHFFFAOYSA-N 466.588 3.657 0 40 JHAB CCCOc1ccc(C(=O)NC[C@H](C)NC(=O)c2ccc(OCCC)c(OC)c2)cc1OC 9127995 URHIKVRAODHRPK-KRWDZBQOSA-N 458.555 3.830 0 40 JHAB Cc1cccc(-c2nnc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)o2)c1 9205611 IDEAKFUQLCOLGG-UHFFFAOYSA-N 452.515 3.894 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCC[C@H]2CCCC[C@H]21 9218246 FMVLXAKHWYTPGF-YLJYHZDGSA-N 459.591 3.516 0 40 JHAB COc1cc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(OC)cc1NC(=O)c1ccccc1 9245798 PBJLBXONXCOTFF-HXUWFJFHSA-N 473.529 3.943 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(C)cc3)N2c2ccc(C)cc21 9422217 HXHIZMRTCSSCLD-AZXQFHINSA-N 470.569 3.941 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)ccc1c23 9505840 DIQUHACZCGZBHJ-GOSISDBHSA-N 455.561 3.673 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c(C)n1C[C@@H]1CCCO1 9562381 KIFBMMIGVCDAFH-GMAHTHKFSA-N 478.545 3.644 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(Cl)cc1 9591204 JAARRMBBRCNSHQ-GFCCVEGCSA-N 469.708 3.566 0 40 JHAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1nc(-c2ccc(Br)cc2)cs1 9729751 BDTZOWKBGFFNCE-UHFFFAOYSA-N 463.357 3.766 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)c2)cc1 10022285 BDTDIFBLRQNEPS-UHFFFAOYSA-N 486.546 3.703 0 40 JHAB CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(C(C)(C)C)cc3)=C2C(=O)OC)cc1 10273555 IUDQJVUEFIKTST-JOCHJYFZSA-N 486.590 3.638 0 40 JHAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SC[C@H](O)COc4ccccc4)nnc23)cc1 12558036 PRXITSDWLZLVQA-LJQANCHMSA-N 458.543 3.874 0 40 JHAB CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 12635568 UEEXJQRKSQZHIF-MSZDEVHKSA-N 450.535 3.591 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1 12700107 AFPCRQKMUQREKH-OAHLLOKOSA-N 452.960 3.929 0 40 JHAB O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12784463 WUYOWGAIYSNGPA-UHFFFAOYSA-N 495.395 3.650 0 40 JHAB O=C([C@H]1CN(C(=O)CSc2ncnc3sccc23)c2ccccc2O1)N1CCCCC1 12797462 JACINOAQFLGFAJ-GOSISDBHSA-N 454.577 3.590 0 40 JHAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C)Cc2ccccc2Br)C1=O 12808162 ZSPRHSQGVQSMRA-NRFANRHFSA-N 478.774 3.918 0 40 JHAB C[C@H](Sc1nc(-c2ccccc2)cs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12810677 NJRWMQMYQBMGCN-KRWDZBQOSA-N 473.645 3.824 0 40 JHAB COCCNC(=O)C1CCN(C(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)CC1 12820180 LFCPZDHNLBKSQH-UHFFFAOYSA-N 475.014 3.723 0 40 JHAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CC=C(c2ccccc2)CC1 13038417 WXUVSWWHVYPREQ-FQEVSTJZSA-N 453.608 3.978 0 40 JHAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 13040035 IZTBWFPJSNPXGR-ZDUSSCGKSA-N 478.590 3.914 0 40 JHAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OCC)[C@H]2c1ccc(C(=O)OC)cc1 13112493 DQXGRPNYMIZRGJ-QGZVFWFLSA-N 457.552 3.843 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N2CCCC2)cc1 13121193 GWNZHHMMHIQAQE-AREMUKBSSA-N 493.629 3.741 0 40 JHAB COCCCN(CC(=O)N1c2ccccc2C[C@@H]1C)S(=O)(=O)c1cccc(C(F)(F)F)c1 13147943 XYKGOXGGSOYYKL-INIZCTEOSA-N 470.513 3.710 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 13249510 FVQZWEDGULQVGS-HUUCEWRRSA-N 464.927 3.755 0 40 JHAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@H]1c1ccco1 13296231 QXEQUGZBMXVJBN-IBGZPJMESA-N 494.508 3.511 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)Oc2ccccc21 13682502 BIUNWSPZWKOHTQ-IBGZPJMESA-N 489.446 3.960 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)Cc3cccc4ccccc34)cc2)C1 14227980 SNPLIDPNHFZYBK-WOJBJXKFSA-N 493.629 3.946 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1 14803966 DDYNSHDFKLDHNG-SFHVURJKSA-N 479.537 3.735 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 15019834 YPTBKXBKTIOTSX-UHFFFAOYSA-N 487.651 3.920 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 15091720 MANNVCSCJHUMBZ-UHFFFAOYSA-N 465.547 3.634 0 40 JHAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1 16042816 XRMKXYCDYOYMIB-SQHAQQRYSA-N 479.536 3.840 0 40 JHAB biogenic CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)cc2)cc1 16639018 PMXOCYWQYYBFRJ-UHFFFAOYSA-N 462.568 3.692 0 40 JHAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)Cc2ccccc2Cl)c2cccnc2)ccc1F 19797379 QJCUMXVQENWNKH-OAQYLSRUSA-N 482.986 3.817 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 20006784 YMLZWARQHOGNIB-OAQYLSRUSA-N 472.994 3.863 0 40 JHAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(O)c(C(=O)O)c1 20144493 JHVIDCCKYXYZQQ-UHFFFAOYSA-N 459.090 3.941 0 40 JHAB COC(=O)c1cc(NC(=O)c2cnc3scc(-c4ccc(C)cc4)n3c2=O)cc(C(=O)OC)c1 20768248 LHTGJULRGSELLD-UHFFFAOYSA-N 477.498 3.557 0 40 JHAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCCCN3C(=O)c4ccccc4C3=O)c12 23220023 DNXBOCGOAYASJA-UHFFFAOYSA-N 454.486 3.787 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 25986806 IBRHHBRVDFNXKZ-UHFFFAOYSA-N 485.993 3.572 0 40 JHAB C[C@H](c1nc2ccccc2s1)N1CCN(Cn2nc3n(C)c(=O)c4ccccc4n3c2=S)CC1 30282753 DXWNXIFENXNDEB-MRXNPFEDSA-N 491.646 3.663 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cc(Br)ccc2N2CCOCC2)cc1OCC 32740489 YTUHZNVJWSVFQW-UHFFFAOYSA-N 485.400 3.884 0 40 JHAB COc1cccc(CNC(=O)c2nsc(C(=O)NCc3cccc(C(F)(F)F)c3)c2N)c1 33171934 IGSXWOOBXZYTAO-UHFFFAOYSA-N 464.469 3.613 0 40 JHAB CN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)Cc1nc2ccccc2c(=O)[nH]1 35388117 ULNULCXMOPKSMY-GOSISDBHSA-N 463.588 3.856 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1 36437854 XRHPBQFNOJVYQY-UHFFFAOYSA-N 499.036 3.630 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 41154771 RBVLBYUYBMLBOZ-UHFFFAOYSA-N 467.952 3.991 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472981 HQUYMKNFXRHZRH-UHFFFAOYSA-N 463.921 3.821 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2c(C)cccc2Cl)c1=O 57490913 DPPMTCWENASQKS-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 59383041 VJSKXJJYKPEBFE-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccc(Cl)cc1 67317595 RUEAHEOCYDNSPK-UHFFFAOYSA-N 468.863 3.951 0 40 JHAB C[C@]12C[C@H](c3ccccc3O1)n1c(s/c(=C\c3ccc(OCc4ccc(F)cc4F)o3)c1=O)=N2 71785112 JENIROLGYHMQMN-SMTNRLPZSA-N 480.492 3.910 0 40 JHAB O=C(Nc1cccc(NC(=O)c2cccc(N3NC(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c1)c1ccncc1 71835272 VMDPNZHLGSGPKH-DHIUTWEWSA-N 481.512 3.546 0 40 JHAB COc1cc(NC2=NC(=O)S/C2=C\c2ccc3c(c2)n(C)c(=O)n3C)cc(OC)c1OC 72401695 UCIPBPHDWCGZRL-NVMNQCDNSA-N 454.508 3.621 0 40 JHAB O=C(O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96115033 BTXZVAVQZUKQOW-INIZCTEOSA-N 474.421 3.776 0 40 JHAB biogenic COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC(C)(C)C)c1 223055663 GLUXGFRZDGJICW-SFHVURJKSA-N 454.567 3.731 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223089924 JTKWQPVDQYJBIL-JOCHJYFZSA-N 493.629 3.991 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 223471721 GMNQGNWYQSPQQN-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccc(F)cc2)cc1 223904597 KDPKMXOSUYYLFQ-UHFFFAOYSA-N 486.565 3.842 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225689895 QTQUDZIEFPDFTR-FQEVSTJZSA-N 491.629 3.561 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)ccc1Cl 225793142 GKWCOBUXNQUMEG-LJQANCHMSA-N 468.959 3.709 0 40 JHAB Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3Cc4ccccc4C3)n2)cc1 225943569 WJIZEOMWJSKDNP-UHFFFAOYSA-N 460.607 3.628 0 40 JHAB FC(F)(F)c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226013716 CCAISZFOGDAQRU-UHFFFAOYSA-N 466.470 3.652 0 40 JHAB Cc1cncc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)c1 257211565 BZJHOVYVKKQPKD-UHFFFAOYSA-N 485.028 3.509 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)cc1OCc1ccccn1 257228696 FUWLWWCHQLGRBR-IBGZPJMESA-N 472.545 3.877 0 40 JHAB CNC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)c3ccnc(Cc4ccccc4F)c3)ccnc12 257271952 NALPVSGBXQDSND-QFIPXVFZSA-N 472.524 3.581 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 260884703 JJZNXPFKASCIPK-VXKWHMMOSA-N 487.666 3.873 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 261063768 OIQGTDMXEWNGCF-LJQANCHMSA-N 491.629 3.541 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Br)cc2F)cc1Cl 408561802 VIVPBWUDTFWTKU-SECBINFHSA-N 465.728 3.556 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1 408609580 PEGMRGWMFFEHLK-ZDUSSCGKSA-N 456.948 3.549 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c1 408618447 KLBKVCJZAPDTFB-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 408630077 NFATUJSAMSCZDU-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)cc1 408667456 QXTOHRJNIIHMKC-UHFFFAOYSA-N 477.311 3.526 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)[C@H](C)Oc3ccc(CC)cc3)n2C)cc1 409158626 PBNODWDYQDQAJE-KRWDZBQOSA-N 497.621 3.591 0 40 JHAB Cc1cc(C)n(CCOc2cccc(CN3CCOC[C@](O)(COc4ccc(Cl)cc4)C3)c2)n1 585272929 PKDGCATUVZYHBH-SANMLTNESA-N 486.012 3.875 0 40 JHAB O=S(=O)(c1ccccc1)n1c(I)cc2cnc(Br)cc21 725325427 NWHPVHNRGHYQMP-UHFFFAOYSA-N 463.094 3.640 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)N1CCCCC1 755439 UDTHFZCJCSPUFE-UHFFFAOYSA-N 466.426 3.748 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 817211 LEGAPPNTRUAHLO-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1C 899301 IWMFSLKWCTVEMX-UHFFFAOYSA-N 480.331 3.832 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 914277 UZATVBKUDMGVCJ-UHFFFAOYSA-N 480.542 3.916 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC=C(c2ccc(F)cc2)CC1 922809 OHROHSVQRSKWFY-UHFFFAOYSA-N 478.611 3.868 0 40 JHAB Cn1c(Oc2ccc(Br)cc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C 1270309 MDOZPOCDEWPKHZ-UHFFFAOYSA-N 475.730 3.690 0 40 JHAB Cc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cc(C)ccc5C)c4[nH]3)CC2)c1 1324548 JJYJOOXAZOHCBG-UHFFFAOYSA-N 456.550 3.508 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(c1ccccc1)c1ccccc1 2647064 HPESVLCYSKRNGZ-UHFFFAOYSA-N 450.560 3.535 0 40 JHAB COc1cc(-c2cc(C(=O)OCC(=O)NCc3ccco3)c3ccccc3n2)cc(OC)c1OC 3234831 AIHIRCSZSJMXTF-UHFFFAOYSA-N 476.485 3.994 0 40 JHAB COc1ccc(OCc2nnc(S[C@H](C)C(N)=O)n2-c2cccc(C(F)(F)F)c2)cc1 3408669 ZHWBPVHLDWNDBT-GFCCVEGCSA-N 452.458 3.840 0 40 JHAB CCN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 3431949 KVCDPBFDWXYAEU-MRXNPFEDSA-N 486.977 3.748 0 40 JHAB Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)COc4ccccc4)c(=O)n2C3)c2ccccc21 3842055 AIQTUSZIOWTFCJ-LEWJYISDSA-N 482.584 3.977 0 40 JHAB biogenic,in-vitro Cc1cccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 6442344 ZAFMCQMXEQAJMP-UHFFFAOYSA-N 452.580 3.716 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6821135 GQPPYEHNMCVBAW-GOSISDBHSA-N 471.627 3.822 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OC 8396442 HXSAYCJOIQAMRX-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455445 PPJHQYJTNZAOGR-MJCKAROISA-N 461.366 3.667 0 40 JHAB CCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c2c2cc(OC)ccc2n3C)c1 8591732 HIJCUWZBLFXYKS-UHFFFAOYSA-N 496.567 3.913 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC 8831496 BGMQYUSLIOVHDQ-UHFFFAOYSA-N 469.485 3.686 0 40 JHAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 8834891 BEADZRNPNYSQPT-NRFANRHFSA-N 486.952 3.969 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)c(C)c1 9034000 ASHXJPBNBMVBDV-YCRPNKLZSA-N 489.322 3.573 0 40 JHAB biogenic COc1ccc(OCC(=O)NC[C@@]2(C)C[C@H](NC(=O)COc3ccc(OC)cc3)CC(C)(C)C2)cc1 9096762 LPXCFQYPADGOET-NGOKVRLYSA-N 498.620 3.979 0 40 JHAB O=C(Cc1cn2ccsc2n1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9115367 GOWXHZXZSQRWOZ-UHFFFAOYSA-N 484.559 3.539 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)cc(OC)c1 9127896 GJXUWVMPTOMGFN-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)cc2)CC1 9209137 RTSOMYYAMXJACY-UHFFFAOYSA-N 470.639 3.564 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c1 9262894 MZZMINABZOKGEC-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cc(-c2ccccc2)[nH]n1 9338230 SPDKMRLYKHDTPG-UHFFFAOYSA-N 454.552 3.902 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2cccs2)cc1 9380794 ZEPKFCNCDJHFEF-HXUWFJFHSA-N 491.616 3.668 0 40 JHAB Cc1nc(-c2cccc(N[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2)cs1 9469003 UEBNMCLINBGOKA-MRXNPFEDSA-N 486.619 3.579 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cccc(Br)c2)ccc1C 9508994 WDAOWCOOIVQSCF-UHFFFAOYSA-N 483.384 3.584 0 40 JHAB Cc1ccc(-n2c(CCC(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)nc3ccccc3c2=O)cc1 9562244 SZIMGBCSEIOOIQ-WOJBJXKFSA-N 461.562 3.959 0 40 JHAB Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1 9604137 VHMSNGOSXDBHQX-UHFFFAOYSA-N 486.663 3.906 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc4nc(C)cc(C)n4n3)n2)c1 9646876 BTVFKALGZNAQLI-UHFFFAOYSA-N 456.553 3.613 0 40 JHAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 9647367 FXRVLOWKOKJTLZ-UHFFFAOYSA-N 491.573 3.843 0 40 JHAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9725466 VFZLAHUEVUCYKW-SANMLTNESA-N 473.485 3.699 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1cccc(N2CCCC2=O)c1 9738884 SRTZEOCBBVNIEF-UHFFFAOYSA-N 450.545 3.952 0 40 JHAB CN(C)CCCn1c(SCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCCC3 9762716 UVIGJUAADRXPMN-UHFFFAOYSA-N 482.631 3.634 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9764413 ZOKBEWGJRRKCCQ-JOCHJYFZSA-N 488.581 3.751 0 40 JHAB CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9791548 WYOIVHNZWCQVGA-HHHXNRCGSA-N 455.514 3.908 0 40 JHAB O=C(CSc1nnnn1C1CC1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 9818909 FVFRIEBYOHAEGA-UHFFFAOYSA-N 468.608 3.609 0 40 JHAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nnc(-c2ccccc2)o1 9959309 JFUDWXWTCUEVMN-UHFFFAOYSA-N 456.915 3.828 0 40 JHAB O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974411 RYKPCHMCJRSPKT-LBPRGKRZSA-N 459.312 3.767 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)CC2)cc1 10337586 JUHNRSXQHAXSLY-UHFFFAOYSA-N 485.587 3.887 0 40 JHAB CC[C@@H]1CCCCN1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10402198 QTIOXRSQMHEBQM-OAQYLSRUSA-N 470.591 3.776 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)[C@@H](C)Oc4ccccc4)nc32)c1 11695391 NSQSKKVOAYVYFI-QGZVFWFLSA-N 469.505 3.730 0 40 JHAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)ccc12 11867502 KJGMSBKMURYMPJ-QHCPKHFHSA-N 457.548 3.962 0 40 JHAB biogenic O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCc2sccc2C1 12214504 RUENLQCCPBMNDV-UHFFFAOYSA-N 458.527 3.753 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnnc1-c1ccc(C)o1)c1ccc(F)c(Cl)c1 12494515 SSMFQLSPLFUCJH-KRWDZBQOSA-N 476.940 3.761 0 40 JHAB Cc1oc(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 12569428 IPGWKRKXZHWPOT-UHFFFAOYSA-N 496.408 3.621 0 40 JHAB COc1cc2c(cc1OC)CN([C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2 12692025 DBQWKKUDWYTYMM-MRXNPFEDSA-N 493.526 3.945 0 40 JHAB CCn1c(CSc2nc(C)c(C)n2C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 12733465 FIQCUIKBVHOTBX-KRWDZBQOSA-N 477.656 3.591 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1CN1CCOCC1)OCc1ccccc1 12737297 WDRGGKZWLOMZJC-MHZLTWQESA-N 487.600 3.673 0 40 JHAB CCN(Cc1ccc(Br)s1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12800265 WQMHSXFBDLYHQB-UHFFFAOYSA-N 457.415 3.957 0 40 JHAB CCC(CC)[C@H](CNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCOCC1 12878040 PKLAKTIOIDIOTF-PKOBYXMFSA-N 473.561 3.762 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@@H](C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 13147899 ODKGYTWRXZSEOL-GFCCVEGCSA-N 457.577 3.910 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4cccs4)cs3)c2)C[C@@H](C)O1 13148440 VTPQZCSHQRPNFK-OKILXGFUSA-N 463.606 3.922 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 13494241 BFNXZPYBLDFSRE-UHFFFAOYSA-N 470.533 3.757 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1 13501539 BNWWPQXAWSSUFJ-VWLOTQADSA-N 496.514 3.616 0 40 JHAB Fc1ccc(N2CCN([C@H](c3ccccc3F)c3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 13505206 ALRSGSCAAIPFDZ-RUZDIDTESA-N 490.514 3.640 0 40 JHAB COc1cc([C@H]2CC(=O)N(c3ccc(Br)cc3)C3=C2C(=O)OC3)cc(OC)c1OC 13567538 VSMHAMPBGJTSBP-OAHLLOKOSA-N 474.307 3.806 0 40 JHAB Cc1ccc([C@@H](NC(=O)CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c2cccs2)cc1 14323537 AISCBAZAXSQXMR-AUSIDOKSSA-N 458.605 3.544 0 40 JHAB Cc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14423210 LGCHBRZZBQHYNL-UHFFFAOYSA-N 470.591 3.536 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)CC2)cc1C 14774721 ISCWDYKTZMFVOK-UHFFFAOYSA-N 496.608 3.654 0 40 JHAB CCN(CC(=O)NC(C)(C)C)c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 15346151 QXFKUEVAYROFME-UHFFFAOYSA-N 467.639 3.932 0 40 JHAB COc1ccc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)cc1 15390682 ORBNONRASFJTGO-UHFFFAOYSA-N 486.528 3.816 0 40 JHAB CCOc1ccc([C@H]2CCCN2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 15548209 PNSRDTAROAOJGO-HSZRJFAPSA-N 457.596 3.645 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 15970193 XAHYQSZXMCHSLW-YRKFHGTDSA-N 476.964 3.585 0 40 JHAB biogenic C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 16565649 YEJXAPTZZDWWKY-CYBMUJFWSA-N 470.879 3.674 0 40 JHAB COc1cc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)ccc1OCCC(C)C 16805682 LIWQTWQRXUSWKJ-XWRADEMYSA-N 479.558 3.645 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1 19317559 VYKCVSFMTGYSAL-UHFFFAOYSA-N 477.512 3.940 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 19502051 AMUNUHTVZGNSHN-BOCITWAFSA-N 468.525 3.777 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19563434 ZRYJXUIGZNYLKR-AREMUKBSSA-N 478.556 3.719 0 40 JHAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3C)ccc2s1 20021764 MGZSKZVGCJVOAW-UHFFFAOYSA-N 476.576 3.701 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)c1ccccc1 20245269 HQKVESYHWAAUNE-SFHVURJKSA-N 498.580 3.568 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 21112336 JSNDJTGLWKSVEQ-CLVCIHKQSA-N 458.518 3.809 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccnc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 22535745 TZIFXLDYFXJBNB-UHFFFAOYSA-N 453.608 3.632 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 22790973 BQGBGLNTOFVFOE-UHFFFAOYSA-N 474.580 3.924 0 40 JHAB O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 23132925 IRJGFCCNQDVQMN-UHFFFAOYSA-N 463.397 3.977 0 40 JHAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N(C)C[C@H]3COc4ccccc4O3)nc2n1 23184401 PCTFDOGXHTVMKN-IBGZPJMESA-N 475.574 3.945 0 40 JHAB COc1cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc(Cl)c1OC(C)C 24068925 JXYRWDKSIYRNKA-KRWDZBQOSA-N 484.018 3.581 0 40 JHAB COC(=O)c1cc(NC(=O)CSc2nc3sc(-c4ccccc4)cc3c(=O)n2C)cn1C 25054472 VGQBXYIKXWMWHA-UHFFFAOYSA-N 468.560 3.518 0 40 JHAB O=C1COc2ccc(-c3cs/c(=N\c4ccc5c(c4)OCCO5)n3C[C@H]3CCCO3)cc2N1 25200030 DCZOJNQQKNPYES-BGQJIPHFSA-N 465.531 3.730 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)C2(CCCCC2)O1 27739393 WRCVRYPUJRACHE-OAQYLSRUSA-N 479.552 3.993 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCN(C)C)nn1-c1ccc(F)c(Cl)c1)C2 32104500 OSWGXHSGROJIDB-UHFFFAOYSA-N 472.948 3.935 0 40 JHAB C[C@@H]1Oc2ccccc2N(CC(=O)NCCSCc2ccc(Br)s2)C1=O 32868859 DSGLXNRSSUTKAC-LBPRGKRZSA-N 455.399 3.674 0 40 JHAB CN(C)S(=O)(=O)c1ccc(-c2ccc([C@H]3Nc4ccccc4C(=O)N3C[C@@H]3CCCO3)o2)cc1 32869785 KAULSWFJWCAZJH-UUOWRZLLSA-N 481.574 3.942 0 40 JHAB O=C(c1cccs1)c1ccccc1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 33000850 AIAUFSVUAUCTPO-UHFFFAOYSA-N 460.602 3.624 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 33937151 VILHCQCFBWBLMY-YADHBBJMSA-N 462.554 3.749 0 40 JHAB CC(C)[C@H](NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 35307508 RKGKFUGOBOUJJQ-VWLOTQADSA-N 466.582 3.511 0 40 JHAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccccc1CN1CCCC1 40118669 LMDMVSXDMODIHH-MUUNZHRXSA-N 474.605 3.678 0 40 JHAB COC(=O)c1cc(F)ccc1NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)ccc1OC 40285715 CCCQSNOKYIJGDU-NRFANRHFSA-N 454.458 3.532 0 40 JHAB CCOc1ccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2C)cc1 41089579 HNORUXWPRKZPBZ-UHFFFAOYSA-N 461.474 3.912 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)c3cn(C)nc3OC)scc12 48984956 CAWMUMCNFRPHDI-UHFFFAOYSA-N 495.561 3.742 0 40 JHAB COC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 57990986 FXVXFSPEEVQASK-UHFFFAOYSA-N 470.522 3.832 0 40 JHAB CN(CC(=O)N1CC(C)(C)[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 58065452 IKJDXDNDCSMYIZ-IBGZPJMESA-N 451.386 3.679 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccc(Cl)cc32)cc1 64986109 VJKKFJYTPXIGAI-QHCPKHFHSA-N 470.978 3.964 0 40 JHAB O=C(Cn1nc(-c2cccs2)ccc1=O)NCCn1ccc2ccc(Br)cc21 72402128 IBEKVKAPKFCJNY-UHFFFAOYSA-N 457.353 3.505 0 40 JHAB COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccccc1 79489769 WNHVGLZISJTGIO-MRXNPFEDSA-N 464.503 3.716 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1 89991182 KJIXPCLNAJNQMJ-UHFFFAOYSA-N 476.982 3.660 0 40 JHAB O=C(CNC(=O)c1ccccc1)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O 97996375 OCSSPLGTOROMGI-LICLKQGHSA-N 478.357 3.576 0 40 JHAB Cn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)NCc1ccccc1Cl 101161003 LRQWQNYTJBGWDV-UHFFFAOYSA-N 458.971 3.629 0 40 JHAB COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102865838 TVMHIMKEVYLVGY-XPWALMASSA-N 458.470 3.533 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 108108506 YPIMXRHKTYAFKV-UHFFFAOYSA-N 454.504 3.600 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 108119781 OGVQIVSNHJLECU-MRXNPFEDSA-N 453.568 3.662 0 40 JHAB O=C1[C@H]2[C@H]3C=C[C@H]([C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]43)[C@H]2C(=O)N1c1ccc(Cl)cc1 217575572 LGSCZYAJYQFHDG-XAWFRAJHSA-N 467.308 3.721 0 40 JHAB COC[C@@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218244321 LPHSLGGSZVDCNY-BQFCYCMXSA-N 474.829 3.961 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222723696 SDKPZFQXTVDVIO-FQEVSTJZSA-N 487.666 3.655 0 40 JHAB COc1ccc(N(C)C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 222862987 NOQYIWQPXHGCMX-UHFFFAOYSA-N 452.576 3.812 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223187743 ZWVLQXPBNLXBOU-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1cccc(OC)c1)S(=O)(=O)c1ccccc1 223473986 JMSLWMKRJSUVJJ-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223668531 DKUYWOVXPJLNCV-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CC[C@H](C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224037044 KWMVOLSZALTSPD-LJQANCHMSA-N 456.967 3.836 0 40 JHAB CN(c1ccccc1C(=O)NCC1(c2ccccc2)CCOCC1)S(=O)(=O)c1ccccc1 224241641 NCBMBCLVWFMRQC-UHFFFAOYSA-N 464.587 3.990 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225009790 QRJYYNQSZMRIFY-AWEZNQCLSA-N 472.394 3.623 0 40 JHAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225554502 TTZPLTHKDGDDNM-UYAOXDASSA-N 476.042 3.698 0 40 JHAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225838725 JEDQNMLCQHUMDG-UHFFFAOYSA-N 462.597 3.701 0 40 JHAB CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@H]2CCCC[C@@H]21)C(=O)OCC 256069898 ZNAYHAPFFQRGES-HMWDHGCWSA-N 458.599 3.599 0 40 JHAB in-vitro COc1ccc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)cc1NCc1cccnc1 257234229 GSRVOKJNJCOGSP-NRFANRHFSA-N 471.561 3.681 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3cccc(Cn4cncn4)c3)n2)nc1 257245443 IPOAEBQKGUVICF-HSZRJFAPSA-N 467.533 3.654 0 40 JHAB O=C1CO[C@@]2(CCCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)CN1Cc1ccccc1 257257776 KRACTAQQYGZCDQ-HHHXNRCGSA-N 472.545 3.693 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 260815107 ROZLJCXRQNEYMP-IQGLISFBSA-N 496.585 3.846 0 40 JHAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 408596580 WUGDAJBRUJCNEZ-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408647274 WUFOVAFOABJXEQ-FCEUIQTBSA-N 472.541 3.972 0 40 JHAB Cc1cccc(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 408674106 YJOAGDKTPFFEPH-VCZXHFHPSA-N 472.541 3.964 0 40 JHAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC 409036103 KNTNKSBJDBDIOZ-FOOJEKODSA-N 492.597 3.596 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@H](C)c1ccccc1 409056539 RUABEGWZVJTUHK-LJQANCHMSA-N 481.622 3.580 0 40 JHAB CN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409059620 REBLCIGUYHXKBV-GOTSBHOMSA-O 465.936 3.561 0 40 JHAB COc1ccc([C@H]2CC(=O)Oc3cc(C)n(C)c(=O)c32)cc1OCCc1ccc2c(c1)CCO2 524731444 YBEMFHDHEBMJPE-HXUWFJFHSA-N 461.514 3.700 0 40 JHAB biogenic CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCc3ccncc3)c2C1 643570569 FDOMTDLTIDYKGT-UHFFFAOYSA-N 452.599 3.539 0 40 JHAB O=C(NCc1ccccc1COc1ccccc1Cl)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1 1633600109 JGNFSQPWZLJLSC-FCHUYYIVSA-N 451.910 3.506 0 40 JHAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccc6c(c5)OCO6)nnc4c23)C1 929600 HABLXDOXQOUMFP-LLVKDONJSA-N 453.549 3.923 0 40 JHAB CCOC(=O)CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 1254391 KPXOMHNCCQRBNQ-UHFFFAOYSA-N 454.577 3.937 0 40 JHAB O=S(=O)(c1cccs1)N1CN(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 2431767 BQRIUSCHECVLGM-UHFFFAOYSA-N 452.517 3.593 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 2645906 RQLKGRZYCDPEFR-UHFFFAOYSA-N 469.529 3.698 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCCN4C(=O)c5ccccc5C4=O)nnc23)cc1 2662325 VWLVECKOZPNVEF-UHFFFAOYSA-N 495.564 3.789 0 40 JHAB CC1=C(C(=O)O[C@@H]2CCC[C@H]2C)[C@@H](c2ccccc2I)NC(=O)N1C 4108591 DEMDCHDYXITHLI-RGYTYGDFSA-N 454.308 3.993 0 40 JHAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 4373645 IFXNYKRLMMOIJS-DEOSSOPVSA-N 475.549 3.718 0 40 JHAB CCOC(=O)[C@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2C(=O)[C@@H]1C 4933662 PEIBIXYUYBVLDS-DZKUTHLPSA-N 458.507 3.873 0 40 JHAB CCCCS(=O)(=O)Nc1ccc2c(c1)c(C(=O)OC)c(CC)n2S(=O)(=O)CCCC 8715477 KSORYLZPBPCCMT-UHFFFAOYSA-N 458.602 3.510 0 40 JHAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccccc1)C(=O)OC(C)(C)C 8740063 JFRYCSAIXVZOSZ-DHIUTWEWSA-N 468.594 3.666 0 40 JHAB biogenic Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)N(C)Cc1cccc(F)c1 8749907 CIFLTJRAZJINIU-HNNXBMFYSA-N 450.352 3.814 0 40 JHAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 8826134 UJCUHHLZZUZUPO-HNNXBMFYSA-N 471.510 3.837 0 40 JHAB COc1cccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 8904503 YKDWIXVNFALADM-UHFFFAOYSA-N 475.014 3.780 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c1 8922800 CWTXRMXTYWFMGW-UHFFFAOYSA-N 470.367 3.832 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccc(O)cc3)CC2)n1-c1ccccc1 9111829 BYDKSLWRWBGGGB-UHFFFAOYSA-N 475.574 3.982 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3C(=O)O)[C@H]2C1=O 9346198 NMPBEPIWKKUHAG-VJBWXMMDSA-N 458.470 3.835 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1 9364497 OEKJETVNJIZJOS-UHFFFAOYSA-N 460.512 3.837 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9460024 ZPGILHZNQAADGW-UHFFFAOYSA-N 491.573 3.995 0 40 JHAB CCN(C(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9467781 ZQDGEDZVEKGPJU-UHFFFAOYSA-N 456.502 3.626 0 40 JHAB Cc1cc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12 9491741 AEHRJLVBYROTHH-KRWDZBQOSA-N 471.604 3.683 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)C1=O 9495525 UXEMNDMUDKNBKN-HHHXNRCGSA-N 459.546 3.898 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 9500887 PXXNURXNTRGJAB-IBGZPJMESA-N 466.397 3.606 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1 9510503 GQUFURKQWDBJHI-ZEQRLZLVSA-N 493.604 3.664 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C12CC3CC(CC(C3)C1)C2 9545471 WEKANLRNTKXAFZ-UHFFFAOYSA-N 462.612 3.650 0 40 JHAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)c1ccc(Cl)cc1 9578416 UGPDXTOFBBIZHD-UHFFFAOYSA-N 451.939 3.725 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2ncc(=O)c3ccccc32)cc1OC 9665510 QEJFTRBIULRKRB-HXUWFJFHSA-N 474.542 3.853 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1cccc(C(=O)NC2CC2)c1 9713845 LHCFWVOABWARHR-UHFFFAOYSA-N 462.506 3.795 0 40 JHAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCC2 9745415 DIIPWMKRTVBIPF-UHFFFAOYSA-N 468.545 3.823 0 40 JHAB Cc1ccc2c(c1)[C@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N2CC(=O)NCc1ccccc1 9752901 HFXUUCSJWNBYTM-SANMLTNESA-N 475.545 3.730 0 40 JHAB CCCCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1OC 9925746 GBOOOHFMCSJKSZ-RUZDIDTESA-N 496.589 3.576 0 40 JHAB CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCN(C)CC3)ccc2c1=O 10433594 WYIBUQSRVPGNKQ-UHFFFAOYSA-N 472.655 3.682 0 40 JHAB Cc1oc(-c2ccccc2)nc1COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 10800917 PZTRQUSITUOGBZ-GOSISDBHSA-N 458.511 3.933 0 40 JHAB CC1CCN(CCCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1 11714242 ZJVYBTNWPBLCED-UHFFFAOYSA-N 450.421 3.540 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11974315 VKJFMYVAMIFNPQ-CUBQBAPOSA-N 458.558 3.712 0 40 JHAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1 12462574 DFYVCPBYRSUYRV-RXVVDRJESA-N 458.591 3.752 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(I)cc2)c1C 12747257 BMTGZKONFOADBT-UHFFFAOYSA-N 478.330 3.968 0 40 JHAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1 12772376 BLYUCLIRENSRBX-GFCCVEGCSA-N 451.474 3.803 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cccc(C(F)(F)F)c1 12787204 QLPOWCKFIJTAKZ-UHFFFAOYSA-N 455.502 3.879 0 40 JHAB CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(OC)cc3)ccc2Cl)s1 12887020 LCQIWZOSPILEIE-UHFFFAOYSA-N 466.972 3.840 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)cc1 12948444 JIQOSZDJAWCERW-HSZRJFAPSA-N 463.538 3.538 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 12988325 FQAKAWFWMVPIHL-UHFFFAOYSA-N 481.593 3.604 0 40 JHAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(F)c(F)c1 13000542 JHSHAAHVHOVDTP-LLVKDONJSA-N 454.403 3.515 0 40 JHAB Cc1csc(NC(=O)CSc2nnc3n(CC(=O)N4[C@H](C)CCC[C@H]4C)c4ccccc4n23)n1 13085828 QPELWXAVKGFODD-HZPDHXFCSA-N 497.650 3.969 0 40 JHAB COc1cc(CNCc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)ccc1OCc1ccccc1 13109876 JZGJEUYRJCZRSS-QFIPXVFZSA-N 469.607 3.737 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1 13121316 ARFMUGLPHKCWFH-UHFFFAOYSA-N 485.544 3.645 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507452 HEWHBFLBTAQQML-DEOSSOPVSA-N 478.524 3.767 0 40 JHAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 14017448 KIPGAIZYSOKOLQ-IBGZPJMESA-N 492.576 3.721 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1 14391209 CASWTLXFOGXGSH-AWEZNQCLSA-N 469.376 3.866 0 40 JHAB COC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(OC)c1 14726769 MYAMEPZQYQOYRN-UHFFFAOYSA-N 483.542 3.641 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15038451 BTLDWQJBEOLRJH-UHFFFAOYSA-N 499.898 3.867 0 40 JHAB C[C@H](OCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 15372777 QHQBVXLYSLWBNP-KRWDZBQOSA-N 494.573 3.555 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 15982475 HVCAGXUPZMKUQU-UHFFFAOYSA-N 475.473 3.985 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N[C@@H](C)c1ccc(F)cc1 17947686 SBYODPAXYZXFRB-HOTGVXAUSA-N 473.549 3.740 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C[C@@H]1C(=O)Nc1cc(OC)ccc1OC 19819114 GHWAMEKHOUTHBH-KRWDZBQOSA-N 458.898 3.796 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1C 19856474 KIRSDUFGVNRPNA-UHFFFAOYSA-N 452.532 3.544 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(Br)c2)c1 22229793 QFNODTSBDRBMRT-QGZVFWFLSA-N 453.358 3.558 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)C[C@H](N2CCN(Cc3ccc(Br)s3)CC2)C1=O 22930855 FLELEYNYAVGREX-INIZCTEOSA-N 498.830 3.622 0 40 JHAB CCOC(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 23644334 STGISDUSXJCXSO-UHFFFAOYSA-N 452.429 3.736 0 40 JHAB C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 27108312 QSHGISMANBKLQL-IZHWHUGBSA-N 463.484 3.513 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)c2ccc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)ccc1C 28321734 BURPXUWFWCUASI-UHFFFAOYSA-N 495.645 3.988 0 40 JHAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3)[C@H]2C1 32640890 NKQRMEBCMVSOMP-IRXDYDNUSA-N 455.374 3.863 0 40 JHAB CCN(Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 32759088 LROTUAPOOVUOJX-UHFFFAOYSA-N 459.589 3.880 0 40 JHAB CCn1cnnc1-c1ccccc1NS(=O)(=O)c1cc(OC)c(OC)cc1Br 32932375 OQXOYSBXEKASQB-UHFFFAOYSA-N 467.345 3.546 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)c1 33039662 MLXHEFJAXXTZMP-UHFFFAOYSA-N 488.978 3.869 0 40 JHAB COCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cccc(C)c2[nH]c1=O 35314858 SWCYHIWREPRJCZ-XMMPIXPASA-N 481.618 3.712 0 40 JHAB COc1ccc(OC)c([C@@H]2C(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)=C(C)Nc3nnnn32)c1 36067935 KRPKSALHTIZSKG-UVLUGAHPSA-N 455.559 3.983 0 40 JHAB CCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 36447006 BHNDGZOIPPKVLE-QHCPKHFHSA-N 485.544 3.725 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 36725779 JBNUUJDVXDLAQM-DEOSSOPVSA-N 490.585 3.534 0 40 JHAB CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 39937258 CGMUHSNJRXPSSA-HSJGYWAUSA-N 490.508 3.923 0 40 JHAB biogenic,in-vitro CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)ccc1Cl 44883581 KPDULBQPPCIQPH-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC 44947039 RKIKLWMLVCRSHG-HNNXBMFYSA-N 499.004 3.916 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n3nc(-c4ccc(F)cc4)nc3c3ccccc32)cc1OC 64977905 XOKOFGXORJHSOU-UHFFFAOYSA-N 458.449 3.750 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318627 PDOINFGMJOJJHU-UHFFFAOYSA-N 451.486 3.738 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4ccc(OCC)cc4c3C)CC2)cc1 89991181 MOZYLDBTSBVSGT-UHFFFAOYSA-N 472.563 3.685 0 40 JHAB CCCON1C(=O)[C@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O 100390529 HOQSMYYAJPKPGS-ZQVSBVTQSA-N 496.001 3.788 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O)Nc1cccc(F)c1 213250129 HIRVYSOAMDJJLZ-XDHOZWIPSA-N 465.462 3.990 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(C)c3)C2)cc1Cl 222604146 VOWFCNLCNRYPLT-GOSISDBHSA-N 450.988 3.764 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222974271 DUZXUNKJIRKWJA-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Br)c(Cl)c1 223212278 WENPDGGCXNMLLC-NSHDSACASA-N 461.765 3.904 0 40 JHAB CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 223299723 ZUKRGVXZODFUNQ-QMMMGPOBSA-N 455.414 3.750 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223418918 RAHZRVNFQFWOGC-JOCHJYFZSA-N 491.629 3.622 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccc(Cl)cc21 223614488 WQNMKMOVAFPKSK-HNNXBMFYSA-N 485.374 3.678 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223702908 NRFKIZQQEUNWSV-RTWAWAEBSA-N 451.504 3.575 0 40 JHAB CCc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1 224833262 ICLMQTPNEIHETE-CQSZACIVSA-N 454.976 3.563 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1 224982329 BSTCIXIPSOBWRF-UHFFFAOYSA-N 479.602 3.974 0 40 JHAB CCC1(CC)C[C@H](NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1 225285627 MURKYYJEBWEUBR-QFIPXVFZSA-N 472.607 3.661 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225548449 KLOKKVRWGUHTSM-LJQANCHMSA-N 472.998 3.551 0 40 JHAB CC(C)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1 225693975 IZPNMKZXBWOVJZ-UHFFFAOYSA-N 454.643 3.959 0 40 JHAB CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225787134 MTWQMNGKCUCMSV-UHFFFAOYSA-N 455.001 3.858 0 40 JHAB CCOC(=O)COc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)cc1 225922032 ZWWWJWKBISCEQG-UHFFFAOYSA-N 487.574 3.813 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O 226049862 SFSIGFVJWHWARD-CYBMUJFWSA-N 471.804 3.842 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 260733963 LEULXXMGQSXMIL-XMMPIXPASA-N 487.666 3.655 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 260742969 NBEPLTUUVLBEQQ-WBVHZDCISA-N 466.987 3.635 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3C)C(=O)[C@H]2C1 408642971 QDSHEOSQJFSPNL-WTNAPCKOSA-N 476.504 3.938 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408644363 STFGIKFHPGTSOE-VASINYHSSA-N 458.514 3.657 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408660050 LDHDRUHKCQKTJY-STZQEDGTSA-N 460.530 3.942 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408663006 NGCVLXWAHKSHAC-IKTUDFLQSA-N 478.932 3.834 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)cc3)c(C)c2)cc1 408674707 GCQSZYXEHQQASL-UHFFFAOYSA-N 498.601 3.941 0 40 JHAB COc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408925440 SZPNUPHWBTYSCC-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB 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Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1cccnc1 1376167 LNSYXDCQJVIMQC-SANMLTNESA-N 480.528 3.819 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc(-n4ccnc4)cc3)c2)cc1 6153512 REIPJXURBNRYNQ-UHFFFAOYSA-N 463.515 3.925 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)c(=O)[nH]c2c1 6198629 JSOVALJYUDUNDZ-XMMPIXPASA-N 458.566 3.925 0 40 JHAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(N(C)C)cc2)c1 6548673 LOHMUJMAIFAWKO-BRTIRZTQSA-N 450.583 3.515 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)o2)c1 8723713 ZDHDIAZCYXCNJL-UHFFFAOYSA-N 458.565 3.560 0 40 JHAB CCOC(=O)C1=C(CSc2n[nH]/c(=N\c3cccc(C)c3)s2)NC(=O)N[C@@H]1c1ccco1 8756384 YJTBUUBFJUQKGT-QGZVFWFLSA-N 471.564 3.568 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1CCc1ccccc1 9155649 GRFKRDVRDUGUFN-HHHXNRCGSA-N 473.529 3.726 0 40 JHAB Cn1c(=O)c2c(nc3n(Cc4ccc(F)cc4)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O 9159052 WKCAQFPTJIKCKA-UHFFFAOYSA-N 472.307 3.848 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCCOc2ccccc2)C1=O)N1CCCC1 9233923 ABLNZPWNSHKEDL-LTGZKZEYSA-N 452.532 3.803 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2 9301036 SNKBIPRIJQLTQI-KRWDZBQOSA-N 474.542 3.994 0 40 JHAB CC(C)c1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9416198 GQGCOECZTYGIHD-QFIPXVFZSA-N 488.631 3.552 0 40 JHAB O=C(NCC1(N2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 9457089 QRUSMZSOFMKTMO-UHFFFAOYSA-N 465.635 3.531 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21 9464878 NJMLZBUPHJQPRT-KRWDZBQOSA-N 488.635 3.587 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c(OC)c1 9559469 YGERHIMCVKGTDB-LBPRGKRZSA-N 489.413 3.567 0 40 JHAB Cc1cc(C(=O)CN2CC(=O)Nc3ccccc32)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9561777 ZYMUWPWIZWSRFD-UHFFFAOYSA-N 469.545 3.533 0 40 JHAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)c2ccccc12 9599606 GBAREVLZWMUYHG-SFHVURJKSA-N 454.548 3.900 0 40 JHAB COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccccc3Cl)s2)c(OC)c1 9599895 STJRBKQPFCKMHY-UHFFFAOYSA-N 478.983 3.870 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 9634485 DLWSATIJDMOWHG-XMMPIXPASA-N 498.535 3.842 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN(C)S(=O)(=O)/C=C/c3ccccc3)cc2)cc1 9715546 WNFQFYRFHXRIAQ-WUKNDPDISA-N 499.614 3.667 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)c(C)c1 9746277 JKEPNBWLTHFDEA-JOCHJYFZSA-N 485.650 3.917 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9791455 LAWQJRANVFGNRN-UHFFFAOYSA-N 483.565 3.735 0 40 JHAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc2c(c1)OCO2 9818823 BEGABTZOXKWPGW-UHFFFAOYSA-N 451.913 3.507 0 40 JHAB COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)ccc1Cl 10367399 HLIBWUDGPURCNJ-NSHDSACASA-N 475.350 3.582 0 40 JHAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cccc(C(=O)OCC)c3)cc2)CC1=O 10462137 ZUUIUNFTTVHJBH-LJQANCHMSA-N 451.523 3.703 0 40 JHAB COC(=O)[C@H](CC(C)C)NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 11065530 ALYVZHNLVHSTLV-INIZCTEOSA-N 466.991 3.641 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)n2c1 11180414 DJZWBTBGPFXSLV-LBPRGKRZSA-N 485.994 3.672 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 12486561 ITJLOLFJOUOIDB-OZXSUGGESA-N 489.572 3.642 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cc(OC)c(OC)c(OC)c1 12498606 KFJRSMTVSSLITI-UHFFFAOYSA-N 486.594 3.965 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 12533373 TYVJIVPICDOJCY-UHFFFAOYSA-N 484.965 3.593 0 40 JHAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 12542116 IONZFMIOUZTZCP-UHFFFAOYSA-N 498.693 3.910 0 40 JHAB COc1ccc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)cc1 12557781 DWUGRISKLXYZMV-HSZRJFAPSA-N 499.614 3.583 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)C1=O 12791725 XWKSZENLPJRBOL-FQRUVTKNSA-N 491.617 3.798 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)NCc1ccccc1CN1CCOCC1 12874512 XAMHRGHZAGYNFH-UHFFFAOYSA-N 483.663 3.506 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12905905 GLGLGTVMYSJNKI-HNNXBMFYSA-N 466.485 3.823 0 40 JHAB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2c1 12986344 ZABRNPZSIDOIOH-UHFFFAOYSA-N 452.576 3.908 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13023662 MPGHPMZQIJLQRQ-XMMPIXPASA-N 456.550 3.906 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 13120854 KFXKRYFMSBYTBM-UHFFFAOYSA-N 495.601 3.506 0 40 JHAB Cc1ccc(/C=c2/s/c(=C\C(=O)c3cccc(Cl)c3)n(CC(=O)N3CCC(C)CC3)c2=O)cc1 13129455 KRCKJAWYLUAMRU-RBOMLZRDSA-N 495.044 3.622 0 40 JHAB CSCC[C@@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)O 13424500 WNTOYMIYHAEKCQ-CLEQQJOVSA-N 477.380 3.543 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@H]1c1ccc(C(=O)O)cc1 13460715 NESKFZAHTHHLNT-FQEVSTJZSA-N 458.511 3.732 0 40 JHAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495725 HHLABYZRTYSVMG-OAQYLSRUSA-N 488.504 3.631 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)o1 13507514 WDZOKJKIFDYJLW-QHCPKHFHSA-N 464.522 3.529 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3cc(OC)ccc3OC)=NO[C@]23C(=O)Nc2ccccc23)c(OC)c1 13591712 VKJZTWPJXUCLAB-KCWPFWIISA-N 488.496 3.802 0 40 JHAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13690558 IYVRHIOOEIOMDV-UHFFFAOYSA-N 494.595 3.655 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1ccccc1SCc1csc(C)n1)[C@@H]1CCS(=O)(=O)C1 14075847 ITWRKDYQWHAMJQ-MAUKXSAKSA-N 496.676 3.715 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 14865409 STFMZJFHHALMPA-UHFFFAOYSA-N 479.549 3.630 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(OC)c2OC)c2cccs2)cc1 15780779 AVRBEOFFDWHHSV-FQEVSTJZSA-N 461.561 3.719 0 40 JHAB CCn1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839162 GFQCWCUXJPJFLL-UHFFFAOYSA-N 475.980 3.770 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(F)cc2)cc1 19898450 QYLJISFSNRNTPR-JOCHJYFZSA-N 463.465 3.596 0 40 JHAB CCCCS(=O)(=O)Nc1cc2c3c(n(S(=O)(=O)CCCC)c2cc1C)CCCC3=O 19923860 OVZBWAUHVZZPPX-UHFFFAOYSA-N 454.614 3.989 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2)cc1 20455678 SNVROPIMJBQVLL-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB COc1cc(NC(=O)CCC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc(OC)c1OC 20723284 WAANSMCSTBGYKO-UHFFFAOYSA-N 455.486 3.636 0 40 JHAB CSc1ccc(C(=O)CCC(=O)OCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)cc1 21374606 UKXBBHDYJSESOE-GOSISDBHSA-N 477.604 3.575 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C(=O)OC)cc1C 22268533 HQAJAQGNXNUMPQ-QHCPKHFHSA-N 496.585 3.709 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431337 FXWSDDDWOOSGLE-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2sccc2C1 22597128 TXWTUGOLVAAFMD-INIZCTEOSA-N 453.427 3.947 0 40 JHAB COc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCC3(CC2)OCCO3)c1 22852455 LBJKXJRGVJDMGV-SFHVURJKSA-N 468.535 3.693 0 40 JHAB CCOC(=O)C1CCN([C@H](c2ccc(F)c(F)c2)c2sc3nc(CC)nn3c2O)CC1 22853559 VRHJSZXFHPEREM-QGZVFWFLSA-N 450.511 3.702 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1 28627755 GCPQPYBMOWZFML-WLGHQHAYSA-N 485.565 3.784 0 40 JHAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N3CCN(Cc4cccs4)CC3)o2)c1 30583283 ALIRAQDNGUIJFQ-UHFFFAOYSA-N 458.609 3.763 0 40 JHAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 30757477 CKXDCPWLQLXVIS-FQEVSTJZSA-N 454.552 3.999 0 40 JHAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)C1CCN(c2ccc3nncn3n2)CC1 30769702 PHYHMWQHIYXAJZ-JNQTWWDWSA-N 464.573 3.754 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)c1 33170188 CTGZBIRGHGXTRR-UHFFFAOYSA-N 495.605 3.560 0 40 JHAB O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1 38663551 CJKPBSUQNAAOAI-UHFFFAOYSA-N 485.631 3.694 0 40 JHAB O=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCn2cccc2[C@@H]1c1ccccc1 40069862 UTHBOYLAQSYBGD-QHCPKHFHSA-N 477.362 3.982 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1 40400223 VHOZIZFWLNBMQZ-MRXNPFEDSA-N 487.438 3.996 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3cc(-c4ccccc4)nn3[C@@H]3CCS(=O)(=O)C3)no2)cc1 41155073 HEGSLTRWMNNYQF-GOSISDBHSA-N 478.530 3.826 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(C)c1 57504326 FSAARBGWICGUDX-UHFFFAOYSA-N 458.453 3.608 0 40 JHAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)NCc3ccccc3)c(=O)c12 64439119 VDVKQKZZCBMUJH-UHFFFAOYSA-N 457.515 3.800 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)c1 67262268 RYOLGRLCOZIRBN-UHFFFAOYSA-N 469.589 3.827 0 40 JHAB O=C(CN1CCN(c2ncccn2)CC1)N[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 96257980 BTTYHRWPPCKGLE-HXUWFJFHSA-N 466.010 3.817 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)cc1 100399149 MQOVICVDVFNPAU-RTFZILSDSA-N 476.529 3.723 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1 102162491 ATFOMIRKYJOQOU-MRDQGFSESA-N 481.570 3.648 0 40 JHAB COC[C@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218242415 ZORPNXOZDPHFCF-RYRKJORJSA-N 459.745 3.760 0 40 JHAB COc1ccc(CCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223618661 COXGYVYRZGQXMF-PGMHBOJBSA-N 466.559 3.904 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223719286 VNKXYZMMFKDLDP-JOCHJYFZSA-N 491.629 3.624 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2F)cc1 224985456 NYHKHUPENZSGNA-UHFFFAOYSA-N 483.565 3.805 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)ccc21 225032710 JDERTWCYSTYDGU-UHFFFAOYSA-N 467.572 3.819 0 40 JHAB Cc1ccc(SCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225543871 WSPXQBAPFVXOAP-QGZVFWFLSA-N 453.029 3.958 0 40 JHAB CCOc1ccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225671101 HKJXJCMSSHWXQI-UHFFFAOYSA-N 488.650 3.950 0 40 JHAB COC(=O)CSc1nnc(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)s1 225860493 FLDAVAYBSKPSLI-UHFFFAOYSA-N 475.423 3.961 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226042172 BDHTYNBYQXPAKZ-UHFFFAOYSA-N 493.629 3.778 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O 226049876 SFSIGFVJWHWARD-ZDUSSCGKSA-N 471.804 3.842 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C(=O)N(c6ccc(C)c(C)c6)C(=O)[C@H]45)[C@H]3C2=O)cc1C 239338630 KVPRHHKWUGQZGN-BUOQGALMSA-N 454.526 3.647 0 40 JHAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500511 SMKSHAPFFYGIPR-AOHZBQACSA-N 480.613 3.937 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](c3cncc(-c4cncn4C)n3)C2)cn1 257287101 PONYQNCEFFKHDV-NRFANRHFSA-N 468.561 3.891 0 40 JHAB CCCn1cc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cn1 257296198 RBRMFOWYFWBBIG-RUZDIDTESA-N 475.033 3.999 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1 408655947 DRKROMPMQCUPKT-KNXBSLHKSA-N 492.528 3.584 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1Cl 408662737 PHCFKKLFYSTQOU-OALUTQOASA-N 452.894 3.900 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)O 408930618 ZMAVUDBDUMJHOP-RGVLZGJSSA-N 484.530 3.841 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC)c(I)c2)C1=O 409009165 YCCNASXFYXWGAJ-RSYJBZMQSA-N 475.304 3.678 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1C 409173774 JYYOPMMOFMLWFC-UWJYYQICSA-N 451.596 3.912 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409229886 ATBYDKSMVOGPKR-CXUHLZMHSA-N 492.301 3.527 0 40 JHAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)NCc2ccc3nc(O)[nH]c3c2)CC1 585272362 SLEOBLWDFAXFLA-UHFFFAOYSA-N 493.391 3.752 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)NCCCC(=O)O)cc2Cc2cccc(c2)C1 643579611 CYXURQNAPCSVEB-UHFFFAOYSA-N 468.594 3.739 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(Cl)c1Cl 638148 ZKJRFUMXNZFKCZ-UHFFFAOYSA-N 476.813 3.762 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 1339280 VZISRGRVLYWLQX-DEOSSOPVSA-N 473.464 3.847 0 40 JHAB Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)COC(C)(C)C3 2201656 DGGPLRUZQNEIIG-UHFFFAOYSA-N 478.574 3.784 0 40 JHAB COc1cc(C(=O)Nc2ncc3c(n2)C[C@@H](c2ccc(F)cc2)CC3=O)cc(OC)c1OC 2406455 NPYPQSXQCBDPOK-CQSZACIVSA-N 451.454 3.807 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1 2622898 JQWZCJLCBLWXIC-MRXNPFEDSA-N 484.969 3.678 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)nc(OC)n1 2709578 OCSPLFBDYYGMLM-UHFFFAOYSA-N 482.440 3.566 0 40 JHAB NC(=O)c1c(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)sc2c1CCC2 3285054 WGADWKQTIBHDTD-UHFFFAOYSA-N 486.553 3.984 0 40 JHAB COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)c1 3398573 HSUWJTLNKXDWGZ-UHFFFAOYSA-N 468.531 3.716 0 40 JHAB COc1ccc(-c2nnc(SCCOc3cccc(Br)c3)n2N)cc1OC 3531617 NSDJKPHWMJCMQI-UHFFFAOYSA-N 451.346 3.610 0 40 JHAB CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)C3CCCCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222301 ZEIFKARIOXKPFD-BTMGPYGNSA-N 491.698 3.992 0 40 JHAB biogenic,in-vitro COc1cc(C(=O)N(CCCN(C)C)c2nc3c(OC)cccc3s2)cc(OC)c1OC 8590300 QFSYJCXIQGYNTQ-UHFFFAOYSA-N 459.568 3.929 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 8780222 MBZZFEVNIDBWBI-XLIONFOSSA-N 499.612 3.810 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8994979 DDUWHMVFYJUSAB-XMMPIXPASA-N 468.598 3.630 0 40 JHAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1C 9052653 QIRKPBOOACOJHT-HHHXNRCGSA-N 459.546 3.624 0 40 JHAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(-c2ccccc2)cc1 9154452 NDSFWXCRJYOBEK-ZHRRBRCNSA-N 459.951 3.778 0 40 JHAB Cc1nn(CC(=O)Nc2ccccc2Cc2ccccc2)c(C)c1S(=O)(=O)N1CCCCC1 9315349 QVUWNYQYTJWETR-UHFFFAOYSA-N 466.607 3.904 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)nnc2N2CCCC2)cc1 9336639 NHJGEFJVDWWZOL-UHFFFAOYSA-N 479.606 3.698 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 9530924 CYZKYFRHPYUNRE-UHFFFAOYSA-N 453.545 3.616 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)N[C@H]1CCCc2ccccc21)NCC(F)(F)F 9540391 ZYQYQXZJCNCUDS-SFHVURJKSA-N 480.508 3.808 0 40 JHAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 9548576 ZBXOFUXGZLIZRF-MRXNPFEDSA-N 480.615 3.916 0 40 JHAB C[C@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccc(S(N)(=O)=O)cc1 9550367 PGCIPIIMEADGQL-INIZCTEOSA-N 466.588 3.798 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C 9561766 GIKORBYEHLIXNX-KRWDZBQOSA-N 485.573 3.733 0 40 JHAB COc1ccc([C@@H](NC(=O)Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(c2)OCO3)cc1 9601391 ACUPYGJIAFIVIR-RUZDIDTESA-N 457.486 3.944 0 40 JHAB COc1ccc(Br)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C(C)(C)C)cc3)c2n1 9739006 DRLSORNXLNHTBH-UHFFFAOYSA-N 496.365 3.943 0 40 JHAB COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1 9973642 FPZAAPQIEQNJTN-GOTSBHOMSA-N 491.496 3.786 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 10335894 KXGDZZXFXFZSMT-UHFFFAOYSA-N 456.948 3.551 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 10545628 AGUKLNKFRSURPW-OAHLLOKOSA-N 460.987 3.923 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)c3nc(C)n(-c4ccc(F)cc4)n3)CC2)c(OC)c1 11918925 OQVWFEGAEQBXEQ-UHFFFAOYSA-N 452.486 3.670 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)CC1 12324088 VXJDYUGBEPWUDH-UHFFFAOYSA-N 473.576 3.512 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 12481216 YWKQJTJVVIMUOI-BKMJKUGQSA-N 493.583 3.768 0 40 JHAB Cc1cccc(C)c1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12486020 VXLKKXDTYPNDPY-ATIYNZHBSA-N 489.572 3.696 0 40 JHAB CCOc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1OCC(=O)N1CCCCC1 12697666 IKEZZBKMFXKADU-UHFFFAOYSA-N 465.550 3.621 0 40 JHAB Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c(C)c1 12708637 GBSRNXJHMQGMAL-UHFFFAOYSA-N 485.654 3.966 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)cc2c1 12712807 VJOJGIAHJJNDTR-MZNJEOGPSA-N 476.556 3.922 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCCSc2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1ccc(C)o1 12757184 YQDVDIDNWIFUGZ-OAQYLSRUSA-N 498.561 3.751 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1 13013983 ZUMMPRGEZVLCEX-UHFFFAOYSA-N 466.548 3.862 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCc3cc(OC)c(OC)cc3C2)nc1 13038774 HEJIDSOSZPANAO-UHFFFAOYSA-N 453.564 3.877 0 40 JHAB CCOC(=O)C1=C(C)Nc2[nH]c(SCC(C)C)nc(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 13114403 DGHNQIXMMXHDAS-QGZVFWFLSA-N 457.552 3.699 0 40 JHAB CCOC(=O)c1sc2nc(CSCC(=O)Nc3ccc4c(c3)CCC4)[nH]c(=O)c2c1C 13138241 KKIHQCNFNVBFNQ-UHFFFAOYSA-N 457.577 3.830 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 13508183 ZIHCKXROCSWWSY-VWLOTQADSA-N 474.561 3.936 0 40 JHAB CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712669 VJXRMVBLLGPVHN-QGZVFWFLSA-N 459.351 3.963 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3nnc(-c4ccc(Cl)cc4)o3)CC2)cnn1-c1ccccc1 14129088 MSPFWEPKOINFJH-UHFFFAOYSA-N 483.359 3.912 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 14240403 YLBIQOJQAFXLGY-MRXNPFEDSA-N 476.913 3.850 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c(F)c1F 14276586 DPPOJMMGBFPNCN-LURJTMIESA-N 475.489 3.664 0 40 JHAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F 15548706 BDXLKEGTKRRHGT-OAQYLSRUSA-N 465.522 3.929 0 40 JHAB CCOc1ccc(OCCOC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 17971167 UKJSUSJYCCSWHE-CALCHBBNSA-N 497.997 3.772 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 19221057 OUBXCERFZCRGHC-UHFFFAOYSA-N 454.534 3.709 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)cc1OC 20005277 OOTZYTJYFYVXPK-JOCHJYFZSA-N 468.575 3.849 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1 20111670 HZWICQDAVZOIDK-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 20759338 SEUQWFVLWMVCMF-UHFFFAOYSA-N 475.589 3.529 0 40 JHAB biogenic CCCCc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(O)c4ccccc4n3)CC2)cc1 22053217 AVVNFZVTAQXAJD-GOSISDBHSA-N 454.596 3.746 0 40 JHAB CC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22253852 NIAAGNKJPPBBHL-CQSZACIVSA-N 454.976 3.852 0 40 JHAB O=C(COc1ccc(N2CCCC2=O)cc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605950 NUZTVKXTFHMPRO-UHFFFAOYSA-N 476.602 3.660 0 40 JHAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 22972438 FBGFZJWGBIDRND-UHFFFAOYSA-N 453.520 3.860 0 40 JHAB Cc1ccc(-n2nnnc2CN2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1 23232974 BQMFWKRDHIMXAD-UHFFFAOYSA-N 466.545 3.553 0 40 JHAB O=C(Cn1ncc2ccccc2c1=O)Nc1ncc(Cc2ccc(Br)cc2)s1 24836623 GNRHWSJZTBWAPO-UHFFFAOYSA-N 455.337 3.845 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@H](C)N2CCN(c3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 32724516 YWBVOMATLFQBPV-IBGZPJMESA-N 499.537 3.500 0 40 JHAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc(C)c(C)c1 32984901 MBVIAVURCQHPOD-UHFFFAOYSA-N 476.554 3.879 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12 33254987 XKQSQEHYWZEZER-UHFFFAOYSA-N 469.542 3.729 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12 33284388 IKUMMOXEDFNHSS-UHFFFAOYSA-N 479.493 3.638 0 40 JHAB COc1ccc2[nH]cc(C(=O)CSc3nnc4c(=O)n(-c5ccc(C)c(C)c5)ccn34)c2c1 35447922 RFMRNYFPRBVJJR-UHFFFAOYSA-N 459.531 3.962 0 40 JHAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3oncc3-c3ccccc3)c2=O)cc1 35462840 AWZUTTIJSUBSPH-UHFFFAOYSA-N 493.541 3.600 0 40 JHAB CCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC(F)F 36396677 NGIMEWJTSUVWDC-UHFFFAOYSA-N 469.506 3.831 0 40 JHAB Cc1cc(=O)c(C(=O)NCCOc2ccc3c(c2)CCC3)nn1-c1cccc(C(F)(F)F)c1 40157025 MJUNAQXDRSFPDG-UHFFFAOYSA-N 457.452 3.857 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3C)nc3[nH]ncc3c2=O)cc1Cl 51316620 IHFMVVQLKAGECN-UHFFFAOYSA-N 473.917 3.949 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccccc1C(=O)N1CCCN(C)CC1 62602747 VRNUEVWGTPJCBZ-UHFFFAOYSA-N 484.604 3.848 0 40 JHAB COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3CO)cc2)cc1 72321394 SOWBGSBUQQJPGJ-ILBGXUMGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro NS(=O)(=O)c1cccc(N/C=C2/C(=O)N(c3ccccc3Cl)C(=O)c3ccccc32)c1 102995823 PETFTXWNZPDWFM-QGOAFFKASA-N 453.907 3.627 0 40 JHAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)nc12 105547830 OJCVPOQBIRWSET-MOXQZVSFSA-N 457.555 3.945 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222452899 CKINVRVBCKUCOL-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB COC(=O)c1cn(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c2ccccc12 222640566 MSZHUPDMVCRFND-KRWDZBQOSA-N 474.966 3.964 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223034394 BWTWLYMMQNXFGD-JOCHJYFZSA-N 487.666 3.875 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(C(F)(F)F)cc3)S(C)(=O)=O)s2)cc1 223061901 FSQPAAZHCQKDCZ-UHFFFAOYSA-N 486.497 3.637 0 40 JHAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223230020 YCKGVZMIYDXDJB-UHFFFAOYSA-N 466.560 3.532 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224131346 GOLVFNXUSJWEBU-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224145268 WXMMYFCUMOGAPT-DEOSSOPVSA-N 475.589 3.929 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)/C(=C/c1ccco1)c1ccccc1 224279153 MOKQKBCJGBOFSD-LYBHJNIJSA-N 466.559 3.800 0 40 JHAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224354312 FDTCQPBMVJZLFX-UHFFFAOYSA-N 467.566 3.992 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224875100 OUFOUEFCYSYLQX-LJQANCHMSA-N 499.608 3.543 0 40 JHAB CC(=O)Nc1cccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 225985283 WKJXZLDYFADACG-UHFFFAOYSA-N 451.548 3.960 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)c3)CC2=O)c1 226403783 QFRZTGLMRZCAIU-QNEAYRMTSA-N 496.563 3.819 0 40 JHAB Cc1cccc(C)c1-n1nnnc1[C@H](c1cccnc1)N1[C@H]2CC[C@H]1CC(O)(c1ccco1)C2 253530821 ZHEJYVKOVUCCHT-HFMPRLQTSA-N 456.550 3.871 0 40 JHAB Cc1nc2c(c(Nc3ccccn3)n1)CN(C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C)CC2 257249475 JINXJOIYXMWYND-IBGZPJMESA-N 452.559 3.598 0 40 JHAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257331356 XSMRCEXCDVNOTD-LJQANCHMSA-N 463.553 3.529 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c2ccccc2O1 260767605 NXQLGVXYZMXZBP-PGRDOPGGSA-N 458.580 3.721 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)cc1 260901679 MXJKRWXQMPMPRW-QHCPKHFHSA-N 496.585 3.621 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 261049492 ZVSWSPLJJHJPPL-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 261155231 PTCBNPULJWGSML-UHFFFAOYSA-N 462.587 3.979 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccccc2)cc1C 408549972 ADCXZBPXKXAPBI-UHFFFAOYSA-N 452.576 3.853 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)c1 408595075 TURNAOKITZOGNH-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Br)cc2)CC1 408611290 WNGPBKRCTIKRMG-UHFFFAOYSA-N 467.385 3.887 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O 408645321 UQTQJNDGQACACH-IOHSOXBYSA-N 472.541 3.737 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408658578 LGZVKDBSQZRCIC-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)c(C)cc1Br 408660293 NLMRENRNNAOBSP-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)sc2c1CCCC2 408693377 QXXRIHNQXBLREC-UHFFFAOYSA-N 492.619 3.849 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(=O)NC(C)C 408701076 QXNJYXKTWIZGHX-UHFFFAOYSA-N 457.596 3.950 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 409147785 WECUJWUUKLUMEH-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB COc1ccc(OC)c(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 409243905 YVVPNPUFSKENEP-UHFFFAOYSA-N 468.575 3.796 0 40 JHAB COc1ccccc1CNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 409411296 FONMEYWUVWSJCH-UHFFFAOYSA-N 451.759 3.738 0 40 JHAB COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1ccnn1C(C)C 524731351 UGAGSSOXTGLNFC-QUGAMOGWSA-N 495.532 3.801 0 40 JHAB biogenic Cc1ccc(C)c(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCCCC4)cc3)CC[C@@H]2O)c1C 585288151 XZHDJSZAWQXFQC-YTMVLYRLSA-N 482.665 3.853 0 40 JHAB O=C([C@@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 588107287 DPURLWQJCFJFPH-JKSUJKDBSA-N 470.451 3.913 0 40 JHAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCc3cccnc3)c2C1 643570936 NCZNOFOMYCDCRC-UHFFFAOYSA-N 452.599 3.539 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OCC 726212 RCVBENWXGNYSHE-IGSWSUAKSA-N 487.581 3.678 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 886071 VNSGWDCNOUDDFD-QHCPKHFHSA-N 480.569 3.796 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1)OCO3 919129 HCYHHFUUTYFPGM-UHFFFAOYSA-N 483.933 3.696 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 922331 UDYCEQBGILAMHM-UHFFFAOYSA-N 464.544 3.637 0 40 JHAB COc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2c1 1221870 VUKPGTCSCLPDMW-QFIPXVFZSA-N 470.591 3.832 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C 2096737 DRPDQJXWWGSWPA-FQEVSTJZSA-N 469.559 3.854 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1F 2208381 SBJUEEXPJDEMMO-SQWSFHKJSA-N 456.926 3.591 0 40 JHAB Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)sc2c1 2630665 BEMUGOMPQYAKAT-HZPDHXFCSA-N 459.593 3.963 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@H](C)N3)sc2c1CC[C@@H](C)C2 2769351 WZXJYSAKOXTCJJ-JFGNBEQYSA-N 453.515 3.904 0 40 JHAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 3441963 PQJMBDUHTQICMH-LJQANCHMSA-N 472.950 3.735 0 40 JHAB CCOCCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6195288 MEBMDMOFUZDDTJ-UHFFFAOYSA-N 481.618 3.911 0 40 JHAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NC[C@@H]1CCCO1 6600277 PXFBVJNPIYXBNN-INIZCTEOSA-N 489.594 3.812 0 40 JHAB COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3ccc4c(c3)OCO4)no2)cc1 8623738 KIVHTWFCLQHRNO-PMACEKPBSA-N 463.534 3.554 0 40 JHAB biogenic,in-vitro Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)CC1 8772266 VDBFMUMVXPQGJH-UHFFFAOYSA-N 492.557 3.760 0 40 JHAB CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 8845286 BTNFGRFPWFQXPK-HSZRJFAPSA-N 467.522 3.780 0 40 JHAB Cc1cc(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)c(C)c1 8869296 CUOACWYQYOSEEL-HXUWFJFHSA-N 480.424 3.969 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9090944 HVUMBOFUZVRIHQ-UHFFFAOYSA-N 497.539 3.969 0 40 JHAB O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4 9119425 NVBGEYPWPGKWNJ-UHFFFAOYSA-N 466.540 3.901 0 40 JHAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1 9144693 VMWIVCRGZZMZFG-IBGZPJMESA-N 484.449 3.813 0 40 JHAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)N[C@@H]1CCS(=O)(=O)C1 9168062 CLOMGTYVPYNSMS-VZVUQDNOSA-N 496.610 3.633 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2cc(Cl)ccc2O)cc1 9252899 RTBJHLAUCPQPQA-QHCPKHFHSA-N 495.963 3.928 0 40 JHAB CCOC(=O)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1 9335535 MYPSLQJECLBMRF-UHFFFAOYSA-N 474.970 3.864 0 40 JHAB O=C1Cc2cc(C(=O)CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)ccc2N1 9339190 UNHJWHFGPAHKJS-UHFFFAOYSA-N 453.955 3.991 0 40 JHAB Cc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 9392253 XBJJAYPATZPQLB-QHCPKHFHSA-N 469.588 3.907 0 40 JHAB O=C(COc1ccccc1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9491377 CKBBEEPVXAYIFZ-UHFFFAOYSA-N 460.515 3.962 0 40 JHAB O=C(CSc1nnnn1C1CCCCC1)Nc1ccccc1C(=O)NCc1ccccc1 9494290 GSIXUEWHMTXKRT-UHFFFAOYSA-N 450.568 3.839 0 40 JHAB CCOc1ccccc1-n1c(SCC(=O)O)nc2cc(S(=O)(=O)N(CC)CC)ccc21 9508326 YZFHSNTXIQJMPW-UHFFFAOYSA-N 463.581 3.631 0 40 JHAB CCOC(=O)C1=C(COC(=O)C[C@H](C)c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1 9545925 UEAXYUFJYSATRV-HJPURHCSSA-N 452.507 3.603 0 40 JHAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C[C@@H]2CCCO2)cc1 9580938 DTOUORIVBWQMME-BEFAXECRSA-N 482.562 3.981 0 40 JHAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9582803 REVDUMFUCUXYQU-OAQYLSRUSA-N 485.544 3.566 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)N1CCCCC1 9602866 OEFQKAHNTXOPJR-UHFFFAOYSA-N 471.526 3.884 0 40 JHAB CCN(C(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9662865 SIWQEHAMNDCQPZ-GOSISDBHSA-N 478.039 3.866 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COC(=O)Cc1coc2cc(O)ccc12 9671598 POGCDTIYSHXGAE-UHFFFAOYSA-N 498.841 3.993 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)ccc21 9672497 SNXXMOFNRJHRTM-UHFFFAOYSA-N 468.604 3.832 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccc(F)cc1 9694878 JIGZMSCNVABBOB-UHFFFAOYSA-N 494.441 3.795 0 40 JHAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(-c6ccccc6)cc5)CC4)ncnc32)cc1 9850209 PUUOKYMJCCOWOE-UHFFFAOYSA-N 491.555 3.849 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O 9962733 SAEXSTLRWFUSFV-XMMPIXPASA-N 497.529 3.599 0 40 JHAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 10050375 ANDWNFHBERJWHG-JOCHJYFZSA-N 460.555 3.631 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300367 IXZCSVAVCIJVCN-UHFFFAOYSA-N 478.611 3.529 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10335142 RCZARZAAVFMACN-UHFFFAOYSA-N 466.003 3.973 0 40 JHAB COc1ccc(NC(=O)c2cc(C)nc3c2cnn3C(C)C)cc1S(=O)(=O)N1CCCCC1 10960285 MABVRNUGCHOLTM-UHFFFAOYSA-N 471.583 3.756 0 40 JHAB CCOC(=O)C1=C(COC(=O)/C=C/c2c(F)cccc2Cl)NC(=O)N[C@@H]1c1cccs1 11128551 OYAAGNFLOCDJRQ-CSHXORCISA-N 464.902 3.968 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11653420 FMJXQYAAEWOAJL-QGZVFWFLSA-N 453.358 3.558 0 40 JHAB COc1ccccc1CNC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 11696225 VWPDUXHBPIIKMV-QGZVFWFLSA-N 496.614 3.766 0 40 JHAB Cc1cc(NC(=O)COc2ccc3ccccc3c2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444279 SAJCQDRIYLVLIA-UHFFFAOYSA-N 491.511 3.774 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NC[C@@H]3COc4ccccc4O3)nnc2N2CCCCC2)cc1 12532781 UWZXIZNMMXOAFP-HXUWFJFHSA-N 479.606 3.614 0 40 JHAB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 12547111 HPTACGSZDUILJA-UHFFFAOYSA-N 473.595 3.503 0 40 JHAB CCN1CCN(c2ccccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 12552731 BSWIOMINBOKUPU-LJQANCHMSA-N 491.057 3.521 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccc(Cl)cc2)c1C 12633428 VGPMTNUSEPODDM-HXUWFJFHSA-N 481.014 3.682 0 40 JHAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12778247 DPAVEEATEXMKMC-UHFFFAOYSA-N 451.470 3.867 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCCN(C)c3nc4ccccc4nc32)nn1-c1ccccc1Cl 12808658 LZHJOOVNGWKSTD-UHFFFAOYSA-N 460.925 3.624 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 12824173 YLSYLYPVUUNVJN-UHFFFAOYSA-N 487.622 3.994 0 40 JHAB O=C(NCCN1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(C(F)(F)F)c1 12956623 GINKLYNEXWQXNW-UHFFFAOYSA-N 473.417 3.912 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)C2=O)c1 13138943 SHJIZNOPUSZOFF-XUSGNXJCSA-N 450.322 3.646 0 40 JHAB O=C(COC(=O)c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 13147814 IGKIROONZLMTNT-UHFFFAOYSA-N 468.934 3.839 0 40 JHAB O=C([C@H]1CN(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2O1)N1CCOCC1 13163774 OTHPOGJJSGCVDM-XMMPIXPASA-N 462.477 3.885 0 40 JHAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501039 HODLYPQLNRARKE-QFIPXVFZSA-N 452.603 3.972 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1Cl)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507349 BCWXNEXVGVHJIR-XMMPIXPASA-N 494.979 3.887 0 40 JHAB CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCC(Cc4ccccc4)CC3)c2C(=O)O)CO1 13609727 IHNWXZYQLKWNDD-UHFFFAOYSA-N 456.564 3.717 0 40 JHAB CCCOc1ccc2ccccc2c1CN(C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 15090693 GIJYCFQCDOWSAM-UHFFFAOYSA-N 482.602 3.922 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)n3ccc(C)cc3n2)sc2c1CCCCC2 16689523 RTKXHHXXBUCQGQ-UHFFFAOYSA-N 472.592 3.636 0 40 JHAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1nnc(-c2ccccc2)o1 17145485 JFHIHRLCWWEDPN-CQSZACIVSA-N 477.489 3.720 0 40 JHAB Cc1cc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)c(=O)[nH]c2cc1C 19824269 XONVLWGDNMWEKX-UHFFFAOYSA-N 470.683 3.876 0 40 JHAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 19933869 BRYDLOKASHZOSQ-FQEVSTJZSA-N 462.568 3.675 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(F)c(F)c1F 20019410 PKVZSDVFTZBGBE-UHFFFAOYSA-N 450.438 3.600 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1F 20731768 IUHXBRPOAGIDGK-PZJWPPBQSA-N 456.905 3.644 0 40 JHAB C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)C[C@@H](C)O1 21063128 RGCNBGSOFQBYLB-HZPDHXFCSA-N 498.020 3.898 0 40 JHAB COc1cc(CCNC(=O)[C@H](C)NC(=O)c2ccc(Br)cc2)ccc1OC(F)F 21557949 TZGPAMKKNWEGIP-LBPRGKRZSA-N 471.298 3.536 0 40 JHAB COc1cccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(F)cc2)c1 22137182 LUCBMGDRSOMGCE-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1)N(C)C 22718753 XTGVCAKKNHEFPN-HSZRJFAPSA-N 494.665 3.907 0 40 JHAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22788378 RQEXMRXDUJWAQV-RUZDIDTESA-N 454.574 3.514 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608786 YROHEMXGORRXIA-UHFFFAOYSA-N 490.025 3.757 0 40 JHAB COCCOc1cc(NS(=O)(=O)c2ccc(Br)cc2Cl)c(C(=O)O)cc1OC 24978013 PBIZLMOGEMZBNE-UHFFFAOYSA-N 494.747 3.635 0 40 JHAB O=C(COc1ncnc2scc(-c3ccccc3)c12)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 25397982 WGRLQGUAPMLETQ-HXUWFJFHSA-N 493.610 3.953 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1C(=O)N1CCOCC1 26117339 PRPQMDCPKQHQDY-UHFFFAOYSA-N 485.425 3.753 0 40 JHAB Cc1ccc(NC(=O)NC(=O)[C@@H](C)Sc2nc(CN3CCOCC3)nc3ccccc23)c(C)c1 29617060 KRBPGORTFYPJKG-GOSISDBHSA-N 479.606 3.908 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 32340276 FWXYLVMKGAGNBG-UHFFFAOYSA-N 471.019 3.929 0 40 JHAB Cc1nc2c(C(=O)N3CCC[C@@H](C)C3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616431 QJGALCKFJRRNAY-VQIMIIECSA-N 452.580 3.638 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)CC1 33089233 AZJFCIRIRAAGOI-OAHLLOKOSA-N 482.378 3.852 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)cc1 35212580 DAVKXVWCXBVWRH-KIHHCIJBSA-N 468.465 3.603 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c4c(nn3-c3ccccc3)CCC4)C2)cc1 38510852 OCYUPBKROBRWMO-LJQANCHMSA-N 464.591 3.709 0 40 JHAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 39983371 ILCDHRIMQMOHOM-CPJLOUKISA-N 471.504 3.882 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(N4CCOC4=O)c3)c2)cc1 40150127 ZCXITBVGEJPKLK-UHFFFAOYSA-N 495.557 3.773 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(C)cc1Cl)CC(=O)N2 40400160 UIEVVCNLMCRCSJ-GFCCVEGCSA-N 453.886 3.548 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 44904612 PHCLACZDQPMVSW-UHFFFAOYSA-N 472.998 3.939 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 57589473 ZFYKEFGMDIUGRW-HSZRJFAPSA-N 478.597 3.693 0 40 JHAB COc1ccc(C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 59444211 LUXPICQXLPGVQZ-UHFFFAOYSA-N 498.601 3.893 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(O)n2)cc1 64774577 RLNQIJQYIILAEH-UHFFFAOYSA-N 453.524 3.578 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccccc3Cl)CC2)nc1N 67336275 UAWRUCLKCFTWMU-UHFFFAOYSA-N 494.404 3.534 0 40 JHAB C[C@@H](C(=O)Nc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 89573953 JYWOICOYLIDHAT-KRWDZBQOSA-N 457.983 3.827 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 100398680 DGSYRDIHAYXHAQ-MFEPBUMGSA-N 482.536 3.511 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 104830416 YKWGUDUGGUQADH-BVRVALIOSA-N 477.564 3.793 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)cc2)CC1 222846573 XQYBHXRNBRWPIX-UHFFFAOYSA-N 472.607 3.787 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 223543364 OHBMYKOGQRUWIM-IBGZPJMESA-N 494.057 3.748 0 40 JHAB Cc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 224062559 NZFSWRTVVGNTSL-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(SC(C)C)s3)CC2)c1 224183594 NZLPKRXYVNCIBW-UHFFFAOYSA-N 454.643 3.528 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(OCc2ccccc2)c1 224314775 DCRUQHHSJQFIHC-UHFFFAOYSA-N 480.586 3.859 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 224695116 ZPSODTLYKRSLNY-GOSISDBHSA-N 479.552 3.678 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(C(F)(F)F)cc1 224865171 KQXVSRCLGUIEOG-UHFFFAOYSA-N 458.502 3.585 0 40 JHAB CCN(CC(=O)Nc1cc(-c2csc(NC)n2)ccc1OC)S(=O)(=O)c1ccc(OC)cc1 226073744 JQEMBDNOAKFNSK-UHFFFAOYSA-N 490.607 3.518 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230327 PJMDWFBVLPZOAQ-IDIXZGLXSA-N 462.546 3.750 0 40 JHAB Cc1nc(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)cs1 257250025 JKSFAXHWWHECKC-AVRDEDQJSA-N 459.587 3.832 0 40 JHAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCCN2C(=O)CCC2=O)n1 257284773 PEFMIFDQBLALLO-SFHVURJKSA-N 489.498 3.727 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 261017954 VTNVAZLRNIQOPJ-UXHICEINSA-N 491.629 3.704 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1 408601579 ANZVNPDWDZDKNT-UHFFFAOYSA-N 471.966 3.823 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1 408614938 KAHFNOSWCLYDBA-LJQANCHMSA-N 477.586 3.997 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408648954 YVWUAGBDOFYDKL-COPCDDAFSA-N 458.514 3.663 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408652022 DBIGRCKIPNFAID-DZFGPLHGSA-N 476.529 3.723 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O 408663498 PVEIVYFZYDTIGL-MRXNPFEDSA-N 489.366 3.999 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408670755 YBKVWMJNIFIRDQ-NSISKUIASA-N 464.518 3.806 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408672525 VISAMWVJBBBXTB-LZQZEXGQSA-N 466.921 3.978 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 409055856 BLWNEMZEZUPFSH-UHFFFAOYSA-N 485.585 3.788 0 40 JHAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)c1 409060739 XJOCSRPCQRGZCY-KSYIGNPDSA-O 463.355 3.774 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(F)cccc2F)cc1 409082854 TVYLNTRRAGQYKW-UHFFFAOYSA-N 460.502 3.846 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1C 409130033 IBFAQLVSZDZSDE-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)ccc1Cl 409326550 LTPIUDLMJPDZLW-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB CC[C@](C)(NCCc1c[nH]c2ccccc12)c1nnnn1Cc1cc(OC)c(OC)c(OC)c1 575443702 IDNUWSZDHNPQNS-VWLOTQADSA-N 464.570 3.686 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1cc(F)ccc1F)CC2 1549168031 SKYIEGDKGDQQOV-QFIPXVFZSA-N 469.532 3.676 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1 645350 MLGWPKAJJZRCGW-UHFFFAOYSA-N 452.945 3.627 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 914244 DIJCHPBJTAZAHZ-LJQANCHMSA-N 498.630 3.774 0 40 JHAB COc1ccccc1C(=O)OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1509021 SBBSQKUHLTVBPD-MQSUGXTHSA-N 453.494 3.744 0 40 JHAB CCOc1ccc2nc(N[C@@](NC(=O)c3ccccc3)(C(=O)OC)C(F)(F)F)sc2c1 2050329 ADHSSCUQKRZRIH-IBGZPJMESA-N 453.442 3.969 0 40 JHAB CCCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC 2195660 GJFLJOWSGKOWJB-QJOMJCCJSA-N 477.586 3.617 0 40 JHAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)c2c1 2197663 SYFVQIUVOIGUPR-UHFFFAOYSA-N 455.517 3.919 0 40 JHAB CCn1c(SCc2nc3c4cnn(C)c4ncn3n2)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 2802595 HWHCJKOVSOOKMP-CABCVRRESA-N 465.974 3.839 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C 3284255 PWVLLUJSIILGAQ-MDZDMXLPSA-N 467.353 3.727 0 40 JHAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(I)cc1 3294790 UEADWINAHZIJGC-UHFFFAOYSA-N 466.300 3.825 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3303073 GXHHDHZWOTUDJH-UHFFFAOYSA-N 457.515 3.773 0 40 JHAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN[C@H](CC)CO)cc12 3628265 DOOJBSLMZNNPHE-TZIWHRDSSA-N 454.567 3.524 0 40 JHAB CCCCn1c(SCC(=O)N[C@@H](C)CCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 6131288 PDDRQEFLTJWWHP-KRWDZBQOSA-N 474.652 3.713 0 40 JHAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@@H](NC(=O)c3ccccc3)C[C@H]1C(=O)N2 8297414 AMMUHQKCAQAIAW-AVRDEDQJSA-N 475.932 3.981 0 40 JHAB biogenic,in-vitro CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 8582536 CTNXYCIANBIMDK-QHCPKHFHSA-N 480.613 3.981 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCC2)cc1 8586255 YVPHSJUQTKQEGB-UHFFFAOYSA-N 458.566 3.825 0 40 JHAB Cc1csc2nc(COC(=O)c3ccc(NC(=O)[C@H](C)Oc4ccccc4)cc3)cc(=O)n12 8606917 RSYPOORRQIWVOR-INIZCTEOSA-N 463.515 3.827 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1 8643384 RKDZIACCWOLTJJ-HHHXNRCGSA-N 486.528 3.662 0 40 JHAB CCCCOc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8677064 RPYJVUIOUXQJLN-QHCPKHFHSA-N 496.608 3.616 0 40 JHAB COc1ccc(CNC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC 8686236 PRZAZSOTCCFFDC-UHFFFAOYSA-N 462.861 3.933 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCC(c1ccccc1)c1ccccc1 8687295 LCDGTCMXJBPYGQ-UHFFFAOYSA-N 484.643 3.650 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 8725660 WULVTNXPEZZETO-NRFANRHFSA-N 475.517 3.926 0 40 JHAB CC(=O)N[C@@H](CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 8899476 CJJJNSRFZFIDIA-QFIPXVFZSA-N 455.511 3.833 0 40 JHAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 9160518 SMBNTTRBBYBJOS-UHFFFAOYSA-N 486.359 3.802 0 40 JHAB CCOc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)cs2)cc1 9216739 VZCULSWJUIICBW-QHCPKHFHSA-N 451.504 3.905 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC 9227541 IOABEMFUIJRFBL-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB CN(CC(=O)N1CC(=O)Nc2ccccc21)Cc1cn(-c2ccccc2)nc1-c1ccccc1 9386235 ALJWUTJDEFDAEI-UHFFFAOYSA-N 451.530 3.956 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1ccc(OC(F)F)cc1 9403058 DGBCDNRFIFSVKL-UHFFFAOYSA-N 488.896 3.521 0 40 JHAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OC 9409280 XMJZAHVVAPNLLF-DEOSSOPVSA-N 451.523 3.897 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1Cl 9442774 XIXATVMVUSKHDD-LJQANCHMSA-N 450.720 3.817 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 9482177 DACSUGLJDKHBLM-UHFFFAOYSA-N 492.523 3.655 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cc(OC)c1OC 9562646 AMYINCYDCJKKPR-CSHXORCISA-N 457.523 3.749 0 40 JHAB CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O1 9572566 BSSQZDZLMZAZBE-UHFFFAOYSA-N 459.549 3.675 0 40 JHAB Cc1ccccc1N(CC(=O)N(C[C@H]1CCCO1)c1nc2ccccc2s1)S(C)(=O)=O 9595668 FVCUHNSIPCZCPR-QGZVFWFLSA-N 459.593 3.583 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9608236 QGJSPBHKEWXJFP-UHFFFAOYSA-N 468.539 3.905 0 40 JHAB COc1ccc(C(=O)Nc2c(-c3ccc(F)cc3)nc3cc(C)ccn23)cc1S(=O)(=O)N(C)C 9672246 ZHZGSKBULMNRPA-UHFFFAOYSA-N 482.537 3.960 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 9768067 VHGWDPIGNDJVEL-SFHVURJKSA-N 491.038 3.634 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc1 9856968 NZKRFIOENPHSDW-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1c(C)cc(C)cc12 9872153 XHAHTHLQIBCYDI-RUZDIDTESA-N 480.590 3.793 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1 9957881 JPDJOABIEYAZEJ-UHFFFAOYSA-N 489.601 3.677 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 9963757 KDOZETQAWIGTFD-UONOGXRCSA-N 470.620 3.898 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C)n2C2CCCCC2)cc1 10014815 SYESKJDHVSMVHZ-UHFFFAOYSA-N 465.645 3.853 0 40 JHAB Cc1cccc(CCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 10110773 QMSSPDWTRFMWLY-DEOSSOPVSA-N 450.560 3.700 0 40 JHAB COc1cc(C(=O)N[C@@H](C)C(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc(OC)c1OC 10321721 LEPNVHUJMAISIH-INIZCTEOSA-N 474.517 3.784 0 40 JHAB CC1CCN([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccc(Cl)cc2)CC1 11998639 ONRJYQWTSOUNMP-JOCHJYFZSA-N 490.025 3.610 0 40 JHAB O=C1[C@@H]2C3C=CC([C@H]2C(=O)N1c1ccccc1Cl)[C@H]1C(=O)N(c2ccccc2Cl)C(=O)[C@H]31 12437088 RCHOPRLASICRFS-UYSFSSGGSA-N 467.308 3.721 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)cc1 12526470 YJZHCGMQADEZRB-QFIPXVFZSA-N 485.631 3.661 0 40 JHAB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccc(C(F)(F)F)c4)c(=O)n2C3)CC1 12601711 HBHITWDTZSLANA-PKOBYXMFSA-N 459.512 3.964 0 40 JHAB biogenic,in-vitro CC(C)n1nccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12630894 JWVRBWAKOHXJGS-UHFFFAOYSA-N 456.524 3.678 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc1OC 13010135 NVRMFWZPGYLRTA-UHFFFAOYSA-N 480.550 3.841 0 40 JHAB O=C(CN1CCN(C(=O)c2cc3ccccc3cc2O)CC1)Nc1ccccc1C(F)(F)F 13019611 YMKRAQNJNPHVFV-UHFFFAOYSA-N 457.452 3.961 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N(C)Cc1ccccc1 13059567 ZQSOTGNMUMQVJH-UHFFFAOYSA-N 497.592 3.617 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(Br)o1 13135121 JZEMKYVYYFBHTK-UHFFFAOYSA-N 457.346 3.868 0 40 JHAB O=C(O)CN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 13362491 DAOAOLTZVWUZKQ-KRWDZBQOSA-N 472.950 3.584 0 40 JHAB COc1ccccc1CNC(=O)c1c(O)c2cc(Br)cc(Br)c2[nH]c1=O 13557287 HJKWLYSCIKSROM-UHFFFAOYSA-N 482.128 3.697 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1OC 13567280 CWKOBTNMFGKAEU-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB Cc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 13624522 BKSFFBZKZAXFLY-UHFFFAOYSA-N 475.998 3.815 0 40 JHAB Cc1ccc(CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 13648160 QVHZWXNDYNJUFS-UHFFFAOYSA-N 480.586 3.711 0 40 JHAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5ccc(Cl)cc5)o4)sc3nc2=O)cc1 13713064 IDWSUOWHZLFSON-BKUYFWCQSA-N 477.929 3.572 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1 13786246 DVFDZGNNIGZQTM-WJIBEPFQSA-N 466.562 3.936 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)Cc2ccccc2)cc1 14301934 UQTRMAAHZIQMFA-IBGZPJMESA-N 468.575 3.772 0 40 JHAB O=C(/C=C/c1ccccc1OC(=O)c1ccccc1)Nc1ccc(C(=O)Nn2cnnc2)cc1 14405784 NTAZJVSWKACSIH-NTCAYCPXSA-N 453.458 3.533 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2cccc(-c3nnnn3C)c2)cc1OC 14519476 DYWOGGXTHHJCOH-UHFFFAOYSA-N 481.516 3.999 0 40 JHAB CC(C)(C)c1ccc(OCCCN2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 15496897 AXUNPJZSKQKXLP-UHFFFAOYSA-N 473.639 3.751 0 40 JHAB O=C(NCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 15557462 LBKXLZMIWBYUOO-UHFFFAOYSA-N 458.923 3.842 0 40 JHAB COc1ccc(-c2nc(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cs2)cc1OC 16428355 PYDXLCSXPNLAEW-UHFFFAOYSA-N 491.610 3.863 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)OCc1cc(Cl)c2c(c1)OCCCO2 16450355 JVOARNHOVKTJLE-UHFFFAOYSA-N 479.982 3.962 0 40 JHAB Cc1c(-c2nc(-c3ccc4c(c3)OCO4)no2)oc2ccc(S(=O)(=O)N3CCSCC3)cc12 16843736 WGWRQHHUVBCRLA-UHFFFAOYSA-N 485.543 3.924 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccc(F)cc3)c12 16992945 HTXHRNDRNMJWSK-HXUWFJFHSA-N 478.549 3.835 0 40 JHAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1nnc(-c2ccccc2)o1 17145487 JFHIHRLCWWEDPN-AWEZNQCLSA-N 477.489 3.720 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4ccc(C)c(C)c4)ccc3C)cc(=O)n21 21797248 WTEKNHMLSTYUHT-UHFFFAOYSA-N 475.549 3.823 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc12 22309731 IULCRAOKZQEROZ-UHFFFAOYSA-N 460.452 3.843 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3CCN(CCOc4ccccc4)CC3)[C@H](c3ccco3)C2)cc1 22804257 IORFPKWUCZMKNG-SANMLTNESA-N 488.588 3.663 0 40 JHAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 22931629 FPTSLLLPTKWDOW-HXUWFJFHSA-N 478.618 3.549 0 40 JHAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1C 23466393 XGZBRGSPNUIQKE-UHFFFAOYSA-N 480.508 3.935 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 24836138 BKEUUCQPUHKTQV-YPAWHYETSA-N 476.017 3.575 0 40 JHAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@@H]3CCCO3)c12 25171137 GDRABPPBKWDBOC-KRWDZBQOSA-N 498.543 3.595 0 40 JHAB O=C(NCCN1CCCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110819 YYFSJBMFDAIZCF-KRWDZBQOSA-N 476.470 3.527 0 40 JHAB COc1cccc(CNC(=O)COc2nc3cc(Cl)ccc3n(Cc3ccccc3)c2=O)c1 28616706 CBRQXPKOGUKDPS-UHFFFAOYSA-N 463.921 3.802 0 40 JHAB CNC(=O)c1ccc(CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 31527131 IYLFCOMPXPVXKL-XMMPIXPASA-N 459.546 3.542 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32640094 UDBLOKLDANUOEQ-ROUUACIJSA-N 464.012 3.670 0 40 JHAB O=C(Cc1csc(-c2ccccc2Cl)n1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 32740723 XLBRCKIEPIRTOE-OAHLLOKOSA-N 450.969 3.815 0 40 JHAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(Cl)c4)c3N)c(C)o2)c1OC 33291782 PCYARLUUIICWLD-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 33937007 PAKOTLLFRHYDHD-OFNKIYASSA-N 494.621 3.917 0 40 JHAB COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)oc1ccccc12 34856250 KFSSTEOXUYQRGK-UHFFFAOYSA-N 493.585 3.848 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)C2)c1 36128071 AIIHYXSPCZHUQJ-WOJBJXKFSA-N 474.623 3.907 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)c1C 36386975 AAHCINHGSNNULY-UHFFFAOYSA-N 459.594 3.562 0 40 JHAB Cc1cc(CSc2ncccc2C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)no1 36450962 GBFPBXPQLUGLGC-UHFFFAOYSA-N 479.606 3.684 0 40 JHAB O=C1C[C@H](C(F)(F)F)N(C(=O)COC(=O)c2cccc(OC[C@H]3CCCO3)c2)c2ccccc2N1 40047365 BYMAEVLNSQNPNV-YLJYHZDGSA-N 492.450 3.708 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccccc4F)CC3)nc2s1 41077570 MSAWYPXUPXWFIZ-UHFFFAOYSA-N 478.553 3.615 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Cl)c(Cl)c1 44974229 VJNSUSVSRCELTO-KRWDZBQOSA-N 486.355 3.923 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)NCc3cccc(OC)c3)c2)c2c(c1=O)CCCC2 46027595 QJXAFEAVSOHDPJ-UHFFFAOYSA-N 467.591 3.605 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205215 RHCNPEKJKJUTEW-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB CCOc1ccc(NC(=O)c2cnc(N3CCN(c4ccccc4Cl)CC3)nc2N)cc1 67336516 JENCPAXHVLVMND-UHFFFAOYSA-N 452.946 3.690 0 40 JHAB COc1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)cc1 71768581 ZNHVGEDTEDBZDI-UHFFFAOYSA-N 452.474 3.923 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@H](C)[C@@H]24)cc1 100785534 RWISOSJGNMQOPH-MWJFNBPSSA-N 460.530 3.842 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccc(OC)c(OC)c1 103828785 MVAHCPJVEGZBIY-HSZRJFAPSA-N 499.589 3.922 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218358850 UZOMCHOEWBONKF-MOPGFXCFSA-N 450.940 3.701 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1 223123089 HBHQMUXTSVDNQM-HNNXBMFYSA-N 454.976 3.781 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 223321146 BEIFNFGCMKBTCK-UHFFFAOYSA-N 466.003 3.973 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 223467751 OIYFURNBRCENRL-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 223578503 XASZXAMUSHQMAC-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O 223635283 BTPBFWGHCIVUOO-UHFFFAOYSA-N 470.591 3.980 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 223687873 IUXSAMIIMVRGBG-UHFFFAOYSA-N 464.893 3.628 0 40 JHAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc(OC)c1)S(C)(=O)=O 223725236 CFHOGUDYWDGRNF-OAQYLSRUSA-N 462.612 3.733 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSc2ccccc2)cc1OC 224214905 KYWKVIBUGYVBBG-SILNSSARSA-N 452.532 3.976 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224619841 QUHUZFBOSQQUNY-DEOSSOPVSA-N 457.640 3.760 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224656157 ZHASWSIVWYFQTN-IBGZPJMESA-N 499.608 3.687 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 224842090 UCOFPTRDHBZIAC-UHFFFAOYSA-N 455.624 3.528 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225224019 FXCBJRCNIZCFHB-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB CCOc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 225242241 NACVSVVUVZRUES-HXUWFJFHSA-N 496.585 3.545 0 40 JHAB COc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC 225552833 RAJFALVAOSHALE-SFHVURJKSA-N 481.014 3.507 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225590659 LWTRDRKPXNJYRC-SANMLTNESA-N 497.595 3.757 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 226071698 XSEFLTDZSYBALS-OAHLLOKOSA-N 463.397 3.828 0 40 JHAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(S(=O)(=O)c3ccccc3F)C2)ccc1Cl 257200908 AFHPUVFAKRAIKN-OAQYLSRUSA-N 454.951 3.513 0 40 JHAB COc1cc(Br)cc(C(=O)N[C@@H]2CCCC[C@@H](Oc3ccccc3)[C@@H]2O)c1O 257249916 JKFXKZDUOXARJS-MBOZVWFJSA-N 450.329 3.644 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](N)Cc4ccc(O)cc4)CC[C@@H]3O[C@H]21 257278994 OENOHBBEBUCLAT-XHHQFBNASA-N 450.579 3.736 0 40 JHAB COc1ccccc1-c1ccc(CC2(C(=O)N[C@@H](C)CN3CCOCC3)CCOCC2)cc1 257281023 ONIWJCPFMFCIES-NRFANRHFSA-N 452.595 3.538 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 257287769 PRKNQUJDALMGKH-AREMUKBSSA-N 467.541 3.680 0 40 JHAB CNc1cc([C@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)c4cccc(F)c4)CC3)C2)nc(C)n1 257301977 SAVZPGMLEXAJED-AREMUKBSSA-N 467.589 3.788 0 40 JHAB O=C1O[C@]2(CCN(C(=O)C3(Cc4ccc(F)cc4)CCOCC3)C2)CN1c1cccc(F)c1 257339361 ZBJJYHOFUIHOEI-VWLOTQADSA-N 456.489 3.932 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4ccccc4C3)C2)cc1Cl 408635765 ACKNTNLVSJINBV-LJQANCHMSA-N 462.999 3.724 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 408655122 HJRYVVJDOSISBD-UHFFFAOYSA-N 478.501 3.588 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c1 408661589 XKFRRLVNHGZUIR-RBQRDFNRSA-N 466.921 3.786 0 40 JHAB O=C(c1n[nH]c2ccccc12)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575284 OESAVJMWFWBICV-UHFFFAOYSA-N 462.594 3.843 0 40 JHAB O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(I)cc1F)c1ccccc1 1539690607 YBKWNMOXONTBFH-QZTJIDSGSA-N 466.294 3.901 0 40 JHAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4cccc(C)c4)C[C@@H]2CO3)c1 1772594828 ZEYLBCXIJUZYNT-HSZRJFAPSA-N 471.557 3.828 0 40 JHAB COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)[C@H](C)OC(=O)[C@H](C)OC 2060993658 AZENLGVBYZPTCJ-DOJOMBEPSA-N 463.571 3.956 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)c1 645349 NKJXEAJPNHPGFW-UHFFFAOYSA-N 452.945 3.627 0 40 JHAB COc1cccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 660350 YTTJCMSADYLQOM-XSFVSMFZSA-N 461.449 3.949 0 40 JHAB COC(=O)c1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc(C(=O)OC)c1 918214 DJBQTYHTUUNAEV-UHFFFAOYSA-N 488.378 3.834 0 40 JHAB COc1cccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC4CCCC4)cc32)c1 1342305 JBEPTHKNKNGSBQ-UHFFFAOYSA-N 451.523 3.510 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC(N)=O)n2-c2ccc(Cl)c(Cl)c2)cc1 2649317 KMBRFRCGDRCZOO-UHFFFAOYSA-N 452.323 3.537 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)sc2c1CCCCC2 3283424 RILGBQWRIAPUFA-UHFFFAOYSA-N 487.607 3.515 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](OC(=O)CNC(=O)c1ccccc1F)c1ccccc1 3330487 KYORIEBFZMKVJV-HSZRJFAPSA-N 450.466 3.877 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1c2ccccc2C[C@H]1C 3370295 GQTUDOXYQPTDAD-DNVCBOLYSA-N 460.983 3.713 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc2c1 6196706 KLEKVHRNMUJTNE-UHFFFAOYSA-N 452.624 3.755 0 40 JHAB CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CC[C@@H](Cc4ccccc4)C[C@@H]32)C1=O 8773665 MLQLXPNFKVMASV-LAUBAEHRSA-N 451.954 3.761 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2C)cc1 8877480 PVCHCEAGXHYCQL-UHFFFAOYSA-N 456.539 3.963 0 40 JHAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 9261886 YFCUTBLUJVAYQF-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 9441114 CXUMYYRYNYRINO-UHFFFAOYSA-N 451.544 3.784 0 40 JHAB COc1ccc([C@H](NC(=O)Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(c2)OCCO3)cc1 9601385 TWEGLIDAEAGCGI-SANMLTNESA-N 471.513 3.986 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC(c1ccccc1)c1ccccc1 9662386 IZSWKPVPHNWRMZ-UHFFFAOYSA-N 480.586 3.877 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(C)n1-c1cc(C)ccc1C 9670470 XKHYALSFNTUPNI-UHFFFAOYSA-N 495.605 3.543 0 40 JHAB O=C(c1cc2ccccc2o1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849932 FQFHVLVWPTYVBC-UHFFFAOYSA-N 459.897 3.573 0 40 JHAB CCc1nn2c(=O)cc(COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)nc2s1 9858735 WSTDGOGECKIJJN-UHFFFAOYSA-N 476.967 3.747 0 40 JHAB O=C(NCCSc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 9953741 KKSTXLFMVRFXRW-UHFFFAOYSA-N 469.426 3.756 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)C1=O 9969073 JKWZMKMCXODWAT-RUZDIDTESA-N 473.558 3.945 0 40 JHAB C[C@@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)cccc2[C@H]1C 10025581 RNOMPZDWQCQYEH-STQMWFEESA-N 485.425 3.542 0 40 JHAB CN(C)Cc1ccc(CNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 10027518 QARCBZYTPFRLIH-UHFFFAOYSA-N 478.574 3.533 0 40 JHAB O=C(Nc1nc(-c2cccnc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187163 JKBFECNBXJDFRR-CYBMUJFWSA-N 454.986 3.712 0 40 JHAB COc1ccc([C@@H](NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C(C)C)cc1 10857884 WDUAISPXVRETSS-FQEVSTJZSA-N 476.503 3.882 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C[C@@H](NC(N)=O)c1ccccc1 10935146 JOBABCWKGGELQK-GOSISDBHSA-N 462.506 3.694 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2C)c1 10969008 KUCIGCCKDOXRCB-SFHVURJKSA-N 486.615 3.999 0 40 JHAB CC(C)(C)c1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1 11665880 NNBDOPGHFKMWBI-UHFFFAOYSA-N 459.529 3.610 0 40 JHAB COc1cc(NC(=O)CCCNC(=O)N2CCc3c([nH]c4ccccc34)C2)cc(OC)c1OC 12296498 HDFAQPPCUUVIIY-UHFFFAOYSA-N 466.538 3.680 0 40 JHAB biogenic Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)c1C 12676469 BFUOAURAOYNKES-UHFFFAOYSA-N 457.578 3.763 0 40 JHAB COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br 12771111 YBEDTQDPIQYVIG-UHFFFAOYSA-N 467.385 3.562 0 40 JHAB CC(C)[C@H](NCC(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 12916862 LOWYQTOWYAWZRX-SANMLTNESA-N 453.583 3.606 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)s1 12933629 BZJBMSSRLVQALG-ACCUITESSA-N 478.599 3.637 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)c1 13096574 JRTSLFYMHOJXPR-HXUWFJFHSA-N 482.455 3.659 0 40 JHAB CCC[C@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13501018 IOCVRQKLEHQGRD-XMMPIXPASA-N 474.609 3.792 0 40 JHAB CCc1ccc([C@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)cc1 13509146 CHKPQSBZYXKHJN-HHHXNRCGSA-N 485.588 3.839 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686314 FOSPQSVOOVWCIN-IBGZPJMESA-N 451.976 3.663 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 14827500 HPSHGKFAQWTSAZ-INIZCTEOSA-N 461.971 3.506 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C 15019618 VBNXNUBLMDNSDB-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB O=Cc1c(-c2ccc(Br)cc2)nn2ccnc(N3CCN(C(=O)c4ccco4)CC3)c12 15829450 HGAISDOAIZAVLS-UHFFFAOYSA-N 480.322 3.527 0 40 JHAB CCOc1ccccc1C(=O)Oc1coc(CSc2nnc(NC(=O)CC)s2)cc1=O 16047762 MKKGMADMGWBNLN-UHFFFAOYSA-N 461.521 3.750 0 40 JHAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3ccccc3O)c2=O)=N1 17135931 OISCOQYIVJOWQT-MGSPXPDISA-N 485.565 3.789 0 40 JHAB O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 17847775 QMUXBMOHCVQECY-UHFFFAOYSA-N 477.302 3.615 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 19553512 LDUYFILRMTVKOD-VWLOTQADSA-N 458.541 3.781 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 19863138 YHUJTZGMPWPRCX-CQSZACIVSA-N 473.339 3.908 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2scc(-c3ccc(F)cc3)n2c1=O 20767956 HTTVIRPUJWRYAK-UHFFFAOYSA-N 483.477 3.618 0 40 JHAB CCn1cc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c(=O)c2cc(C(F)(F)F)ccc21 22236985 IXXDPHLDJYQFPL-UHFFFAOYSA-N 476.407 3.866 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc2ccccc2cc1NC(=O)C1CC1 22279295 PZEFTPQNKXJFQL-UHFFFAOYSA-N 479.558 3.931 0 40 JHAB CN(C)S(=O)(=O)c1ccc(=S)n(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 22934505 BIWWFSUJEQVSPH-UHFFFAOYSA-N 482.675 3.833 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 23844892 QVQHTOBIFNSPCL-DHZHZOJOSA-N 467.635 3.723 0 40 JHAB Cc1cccc2c(=O)n(CCCC(=O)N3CCN(Cc4ccc(Br)s4)CC3)cnc12 23989865 KTCJRBDBIQQIBA-UHFFFAOYSA-N 489.439 3.654 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)n1C 24142278 CLDXCSQMZHONPS-UHFFFAOYSA-N 491.573 3.769 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1 24716084 YTGAWUSZYFYPRE-QFIPXVFZSA-N 470.932 3.727 0 40 JHAB Cc1nc2cc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)ccc2n1-c1ccccc1 25900488 CGCAEDUNDXBXFG-UHFFFAOYSA-N 480.615 3.979 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N3CCN(c4cc(C)nc(C(C)C)n4)CC3)c(=O)oc2c1 27161638 NXWIGDWHZLLBCW-UHFFFAOYSA-N 464.566 3.613 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 29380759 FGCVLMZUGYHABF-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640099 ATWZVZHREWLLDT-UYAOXDASSA-N 457.621 3.634 0 40 JHAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)Nc1cccc(Cl)c1 32640181 JFDLBFSWZVVUCH-SJORKVTESA-N 470.403 3.707 0 40 JHAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 32768723 KWWGUZVVYPGFOI-KRWDZBQOSA-N 458.584 3.646 0 40 JHAB CCOC(=O)C1=C(CN2CCn3cccc3[C@@H]2c2ccccc2)NC(=O)N[C@@H]1c1ccccc1 32809738 XRDLBAWOJCYCPZ-RPBOFIJWSA-N 456.546 3.764 0 40 JHAB C#CCOc1ccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)c2C)cc1 33452053 DHKNIJHRJDSDMJ-HMAPJEAMSA-N 473.485 3.579 0 40 JHAB COCc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)oc2ccccc12 33681352 GITDPOGZNQJOLS-RGVLZGJSSA-N 480.498 3.774 0 40 JHAB CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)c1 35312295 QTRKQINAZDAJEB-UHFFFAOYSA-N 489.579 3.578 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 35485252 XDVDTNLLGKCZCX-UUMGPOKFSA-N 469.585 3.630 0 40 JHAB COc1ccccc1CNC(=O)c1nc(-c2ccccc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 35682963 WKSOHWDTKGRWRA-HXUWFJFHSA-N 490.585 3.705 0 40 JHAB Cc1cc(C)n(-c2ccc(NC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)cc2F)n1 40150712 QMCAZNCVWSIUSN-BSEYFRJRSA-N 455.534 3.704 0 40 JHAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2 40390580 STIYZUBMORIOHP-OLZOCXBDSA-N 464.353 3.910 0 40 JHAB Cc1cc2nc(COc3cccc(NC(=O)COc4cccc(Br)c4)c3)cc(=O)n2o1 41077237 QGOQXUYQGOPCEW-UHFFFAOYSA-N 484.306 3.955 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1 51316818 FESRANAGWGIRSO-UHFFFAOYSA-N 477.880 3.780 0 40 JHAB Cc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)C1 62620664 TUCHLGKRUAXNGK-SFHVURJKSA-N 482.021 3.831 0 40 JHAB CCCCN(CC)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 67337586 ZXPSIDKVELPLSK-UHFFFAOYSA-N 496.077 3.720 0 40 JHAB 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)cc1 100398701 JCELJHDYBMNUSS-MZIKWEIESA-N 472.541 3.964 0 40 JHAB COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)n2C 100821007 CWGVJDZUAXVWJE-IZHYLOQSSA-N 495.582 3.593 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 101359119 RZMCTNYJWIFFMY-XPGKHFPBSA-N 493.519 3.565 0 40 JHAB CCCc1nn(-c2nc3ccccc3o2)c(O)c1[C@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O 101983867 NWXKNCGJQBVDMU-QGZVFWFLSA-N 473.489 3.677 0 40 JHAB COc1ccc(OC)c([C@@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)c1 102810700 ZEZANUCJTQUDTB-SFHVURJKSA-N 454.870 3.789 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)c(C)c1 108209338 LJHWKPBIRGNSDK-UHFFFAOYSA-N 455.559 3.583 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(OC)cc1 222492784 XGCMRAYRDBZWGH-DEOSSOPVSA-N 450.510 3.599 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 223462662 ZJBFKJLRLZGBTR-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223756056 KGLTWIWSSSCDEW-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 224766101 PDUPOJXTZSQWEQ-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB Cc1ccccc1OCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225133011 OTJMDNYYPQBLJL-UHFFFAOYSA-N 487.390 3.763 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225537898 SHJPBHNYZUQAJY-HXUWFJFHSA-N 462.587 3.763 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2-n2ccnc2C)cc1OC 225794520 NHELFTZHWSFMIF-JWGURIENSA-N 486.528 3.878 0 40 JHAB CC(C)[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500502 RZTHVDNSDWKQBT-GCJKJVERSA-N 482.585 3.789 0 40 JHAB O=C(N1CCOC[C@H](Cc2ccc3[nH]ncc3c2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257271544 MYSWREZGUTZUCT-LJQANCHMSA-N 453.970 3.982 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260819826 XQXYNUNSVHEHOI-LJQANCHMSA-N 491.629 3.541 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 260939848 ZSHBJSUDIREKHK-SFTDATJTSA-N 487.666 3.908 0 40 JHAB Cc1ccc(N2CCN(C(=O)c3nc(-c4ccnn4-c4ccccc4)n4ccncc34)CC2)cc1 306127517 GANGNKUGEYTTBM-UHFFFAOYSA-N 463.545 3.853 0 40 JHAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408608684 RUQZSJCUJCXMOU-KRWDZBQOSA-N 499.555 3.508 0 40 JHAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408667478 UCBNTVSSIUWJIZ-WEOMCHKNSA-N 488.540 3.792 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2Br)C1 408713756 SOTJKNDAEAQKNN-ZDUSSCGKSA-N 471.348 3.636 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408802181 XLNKPZVREZQKRL-LJJBLSSYSA-N 480.561 3.725 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 409064390 CGMBKVPTOXLGKY-UHFFFAOYSA-N 488.013 3.994 0 40 JHAB CC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCc2ccccc2COc2ccccc2)c1 510188771 DUQHVZZDWVRZSV-UHFFFAOYSA-N 488.573 3.608 0 40 JHAB CCN1CCC(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)CC1 643563276 ZEDCRZMLOLLISR-OAQYLSRUSA-N 455.643 3.637 0 40 JHAB COc1ccc(C2(C(=O)N3C[C@]4(NC(C)=O)CNCC[C@@H]4[C@H]3c3ccccc3)CCCC2)cc1 1848355759 FOGUUSJQKUKSCT-INNMJMHTSA-N 461.606 3.575 0 40 JHAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]12 825671 ABVBYNVQUIODDO-MSSGHMPVSA-N 457.501 3.991 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCO5)c1 877517 MDHJHKKUOUNIBH-UHFFFAOYSA-N 464.503 3.827 0 40 JHAB O=C(CCC1CCCC1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325199 UQHOMOFRRGCGML-SFHVURJKSA-N 468.989 3.893 0 40 JHAB O=C(CCC1CCCC1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334679 DTPFASLGWQWXAL-GOSISDBHSA-N 468.989 3.893 0 40 JHAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1C 1378362 TXOBVEUTSFIAOM-UHFFFAOYSA-N 452.530 3.650 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)NC4CC4)sc3c2)s1 2491226 NLIHUTZFALLSLM-UHFFFAOYSA-N 451.624 3.558 0 40 JHAB CCc1cccc(CC)c1-n1c(SCC(=O)NC(=O)NC(C)C)nnc1-c1cccnc1 3542323 MZJPNOPDDDURKW-UHFFFAOYSA-N 452.584 3.780 0 40 JHAB CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@]1(C)OC)OCO3 5663564 LZOPSNNPWYXREB-AWRGLXIESA-N 460.479 3.507 0 40 JHAB biogenic,in-vitro Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc12 6244823 HXPCRJZFBWNLCX-NLFFAJNJSA-N 470.577 3.853 0 40 JHAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 8680813 WIQXQJMETFLULN-QFIPXVFZSA-N 456.612 3.692 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCN(C)CC2)cc1 9224321 GESBRIIXKUDFJE-UHFFFAOYSA-N 494.617 3.524 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3c(Cl)cc(Cl)cn13)CC2 9253596 VIMHDJAIYHNWAN-UHFFFAOYSA-N 453.351 3.730 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C1=N[C@H]2CS(=O)(=O)C[C@H]2S1)c1ccc(C)c(C)c1 9408401 DJOWLVPSKAFTKB-AZUAARDMSA-N 494.038 3.679 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9461848 HZTOYUXIDDWOLT-UHFFFAOYSA-N 468.362 3.813 0 40 JHAB O=c1[nH]c(CSc2nnnn2C[C@@H]2CCCO2)nc2scc(-c3ccccc3Cl)c12 9477975 ZMQRHBWJLRIJNZ-NSHDSACASA-N 460.972 3.763 0 40 JHAB COc1ccc(C)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 9499955 JPXZGCLXCNFCJH-MRXNPFEDSA-N 454.552 3.546 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@H](c1ccccc1)c1cccs1 9535821 QJGGEGIVTWZKRB-OFNKIYASSA-N 451.573 3.799 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)NC(C)C 9554570 VSLQZUIRHPAJCN-INIZCTEOSA-N 470.547 3.719 0 40 JHAB CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755576 CKDCXCZELBYUJS-UHFFFAOYSA-N 466.673 3.968 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4cc(OC)ccc4c3)CC2)cc1 9937455 OVEXAHRDJPBWFY-UHFFFAOYSA-N 468.575 3.574 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)C1=O 9969070 JKWZMKMCXODWAT-VWLOTQADSA-N 473.558 3.945 0 40 JHAB CN(C)C[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1)c1ccccc1 10025566 YZDORMYIGKWCLV-QHCPKHFHSA-N 495.601 3.681 0 40 JHAB COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 10131046 CBIAHUYKCQMFFO-DHIUTWEWSA-N 491.496 3.786 0 40 JHAB COc1cc(-c2nnc(Cn3cnc4c(Cl)cc(Cl)cc4c3=O)o2)cc(OC)c1OC 10610870 VCYKPSIBMNEZRI-UHFFFAOYSA-N 463.277 3.827 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccc(Cl)cc4)nc32)c1 11695390 JUNMDEOJIHZTTM-UHFFFAOYSA-N 489.923 3.995 0 40 JHAB Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@@H](C)C(=O)NC(C)(C)C)c1 12476478 XVMCEALDTHBHPU-KRWDZBQOSA-N 468.989 3.947 0 40 JHAB COc1cccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N(C)C)c1 12521321 GYGHXHSTWYGHFP-DEOSSOPVSA-N 485.581 3.976 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)sc2c1CCC2 12707344 CBUIOJUTMVCDGW-UHFFFAOYSA-N 490.610 3.825 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)Cc3cccs3)cc2)C[C@H](C)O1 12733056 SDMQHFLJAFIHKV-ROUUACIJSA-N 474.604 3.982 0 40 JHAB Cc1cc(-c2nnc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)o2)c(C)o1 12805629 BGRCEBZNFIRXIW-UHFFFAOYSA-N 452.536 3.606 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)C1=O 12808413 KMUOAZKMIMQCRX-RNWIMVQKSA-N 499.567 3.715 0 40 JHAB CN(Cc1ccncc1)C(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 12822539 PCNKKKHQGXVYFS-UHFFFAOYSA-N 485.009 3.518 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN1C(=O)CC2(CCCC2)C1=O 12913255 FOWFIBMLZPKWFM-UHFFFAOYSA-N 459.340 3.987 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 13027351 ZBSWAVYWZHDXDA-UHFFFAOYSA-N 491.887 3.895 0 40 JHAB Cc1ccc2cc(CN(CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1C 13499151 QJNHFNUFUDTYBV-VWLOTQADSA-N 474.609 3.761 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499317 AVXOKLJMHREZGH-XMMPIXPASA-N 488.592 3.930 0 40 JHAB Cc1cccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 13500426 KOTWQCYUXOGJBY-LADGPHEKSA-N 476.581 3.995 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCN(c2ccc(F)cc2)CC1 13504211 RWKLMAWDPYQGIB-QHCPKHFHSA-N 468.577 3.886 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1nc(C)cs1 13509552 OENXNSIPMAKNOK-UHFFFAOYSA-N 472.611 3.969 0 40 JHAB COc1ccc(NC(=O)c2ccc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)cc2)cc1 14129669 BOWHUYCQYUTHSQ-SANMLTNESA-N 473.485 3.643 0 40 JHAB O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCN(C(=O)c2cccs2)CC1 14141207 LZMOERSODPTKKU-UHFFFAOYSA-N 493.408 3.637 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)cc12 14234727 GGCBKXJEKICSIJ-LBPRGKRZSA-N 458.540 3.673 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC(C2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)CC1 15080647 HWUBTXFEGSIJDM-VWLOTQADSA-N 477.580 3.718 0 40 JHAB C[C@@H](Sc1nc2ccccc2n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 15809395 WEPLQAJYFYHHIT-OAHLLOKOSA-N 452.561 3.792 0 40 JHAB COc1ccc(-c2noc(COC(=O)C3=NN(c4cc(C)ccc4C)C(=O)CC3)n2)c(OC)c1 16047098 RXBFONWVAQMHNY-UHFFFAOYSA-N 464.478 3.597 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)CC1 16285126 HGRHYJDRDDQKOL-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N(C)CC(=O)Nc4ccc(F)cc4)CC3)c2c1C 18021198 LLMZOHMVWXLVGU-UHFFFAOYSA-N 455.559 3.761 0 40 JHAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)N1CCCC1 19869061 TWASPLWPZLTEFY-UHFFFAOYSA-N 479.533 3.876 0 40 JHAB O=c1[nH]c(CS(=O)(=O)c2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3 19926532 CHKNBVZLHZGYFK-UHFFFAOYSA-N 451.573 3.517 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 20019760 NWTZYFSENYMYFV-LJQANCHMSA-N 468.575 3.772 0 40 JHAB CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2)N3)C1 20101393 HCVLXVPYHUZBNV-CQSZACIVSA-N 473.190 3.821 0 40 JHAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 22309576 MPHWHDOVNRNKJJ-SFHVURJKSA-N 451.514 3.716 0 40 JHAB O=C(NCc1ccc(COCC(F)(F)F)cc1)NCc1ccccc1CN1CCOCC1 22431746 CGVBCIYJMKYQDI-UHFFFAOYSA-N 451.489 3.597 0 40 JHAB CC(=O)N1C[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3F)c2)Oc2ccccc21 22744041 ZSIKWOCXQZZFEH-JOCHJYFZSA-N 483.521 3.688 0 40 JHAB CN1CCN(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)CC1 23425179 HADMQVQPUWDRJT-UHFFFAOYSA-N 476.627 3.980 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 23957086 XEIKKWLUMFMYNA-VWLOTQADSA-N 479.602 3.599 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1CN1CCCC1 24189802 DYCNIUDGKSUTHV-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB COC(=O)c1cc(OC(=O)CCc2ccc(OC)c(Br)c2)cc(C(=O)OC)c1 24836546 FTGSLQOATMQLCW-UHFFFAOYSA-N 451.269 3.569 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc(NC(=O)C(C)(C)C)cc3C)CC2)cc1 25531792 WCJJKDANLVWOBR-UHFFFAOYSA-N 493.651 3.587 0 40 JHAB COc1cc(NC(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc(OC)c1 25636642 QIXJCRMXOCMVLX-HHHXNRCGSA-N 473.529 3.755 0 40 JHAB COc1ccc2nc(NC(=O)c3ccn(Cn4nc(C)c(Br)c4C)n3)sc2c1 27973673 IWCTYILRXJPXRG-UHFFFAOYSA-N 461.345 3.835 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1 28492727 NTTFTPHCGNBXAC-UHFFFAOYSA-N 455.514 3.848 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(-c2nncn2C)c1 31125233 SGAWQOISBGPUAO-SFHVURJKSA-N 488.411 3.735 0 40 JHAB Cc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 31450491 HOCQUFFCIYHVOZ-UHFFFAOYSA-N 457.379 3.604 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc3c(c1)OCO3)N1C=Cc3ccccc3[C@@H]21 33736592 QNZNUVHZYHPTHE-QYOOZWMWSA-N 494.503 3.822 0 40 JHAB biogenic Cc1cc(C)n(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)c3ccccc23)n1 35311176 YTXBIQZUCBRQCK-UHFFFAOYSA-N 458.591 3.873 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)/C=C/c1ccc(OC)cc1 36008071 LWZYKRZEMOSZMH-YHMZMFAZSA-N 491.588 3.774 0 40 JHAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl 36576536 VAYGHDOWFOPCDK-PBHICJAKSA-N 457.383 3.668 0 40 JHAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)nc12 36716139 XSIIXSZYAUNHJU-HTAPYJJXSA-N 483.590 3.507 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)N1CCc2ccccc21 40159295 JAJMFAQXTBOKFE-GOSISDBHSA-N 470.591 3.774 0 40 JHAB C=C(OCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[nH]c(=O)c32)cc1 40372792 SUMUDWSZKDSMFN-DOXZYTNZSA-N 465.554 3.609 0 40 JHAB COc1ccc(CNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC 44847603 LMGASNILIZHAKH-UHFFFAOYSA-N 481.785 3.746 0 40 JHAB COC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C=C(c2ccccc2)N=3)cc1 51329726 WLPQJOZGULIEAQ-DIVQNALZSA-N 452.535 3.789 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C3=C2C(=O)OC3)cc1 71326849 JESKWFQOELWTEF-IBGZPJMESA-N 488.363 3.687 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1C 89643275 XVDAWJREIFCBTF-UHFFFAOYSA-N 494.642 3.775 0 40 JHAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C)c1ccccc1 109039041 GIONOBIKGHLEGK-HUUCEWRRSA-N 457.987 3.929 0 40 JHAB Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)c1 113512421 FSRWGHGHBBFDEO-JOCHJYFZSA-N 460.511 3.733 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(OC(C)C)cc2)cc1C(=O)N1CCC(C)CC1 216301936 NIJZERUYIWORSE-UHFFFAOYSA-N 460.596 3.833 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc2ccccc12)c1ccc(I)cc1 222843532 BNKTUYAJTYAOQZ-UHFFFAOYSA-N 494.354 3.527 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc21 223410696 ORYKYNUSHIMUBA-UHFFFAOYSA-N 460.606 3.930 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 224127440 ZOLMNHQSKABQII-UHFFFAOYSA-N 484.669 3.968 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1 224612990 KQNJQVLQBKQCGW-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224632335 FWOJRUOCWAPUQF-NRFANRHFSA-N 494.057 3.805 0 40 JHAB CC(C)(C)c1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 224776542 NEPNQJMPZNAQOX-UHFFFAOYSA-N 457.640 3.662 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224941461 KHBOCWRPFIFAED-QFIPXVFZSA-N 490.622 3.916 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225112817 OVYPMPVFRWGTTM-HSZRJFAPSA-N 487.666 3.657 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H]3COc4ccccc4O3)c2C)cc1 225254723 UKPYBQSRHGAABP-GOSISDBHSA-N 452.532 3.674 0 40 JHAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(OC)c(OC)c1 225526775 SJZNHJTTXQXJFR-TZIWHRDSSA-N 460.596 3.680 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225535618 GQPUPYCASPHJNN-JTHBVZDNSA-N 487.666 3.792 0 40 JHAB COc1cccc(OC)c1CCC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21 225993240 NAEAVXSCVBMJAM-VWLOTQADSA-N 460.530 3.747 0 40 JHAB CCc1cc(Br)cc(CC)c1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 226056545 FCGCLRGAJAHMLU-UHFFFAOYSA-N 457.365 3.972 0 40 JHAB C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(c1ccccc1F)[C@H]3C(=O)NC1CCCC1)[C@@H]2C(=O)Nc1ccccc1 245230079 LGTGGFFQCLNXSI-GQBRKJBISA-N 489.547 3.568 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3C[C@H](c4ccc(F)cc4)[C@H]4COCC[C@H]43)ccc21 257283889 PAIJHUOTADZLST-NJDAHSKKSA-N 453.514 3.587 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)nc(C2(C)CCN(C)CC2)n1 257334166 YEUQVIUATLABLK-HXUWFJFHSA-N 462.594 3.846 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccc2Cl)C1 408558037 HYBJXRDKZGLNLQ-OAHLLOKOSA-N 457.379 3.719 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408642916 PSGJIWTXPSUICM-OVKJOISISA-N 484.552 3.822 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408643797 RWJSJRUGSNXQOR-IQWFGDOHSA-N 460.530 3.881 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408648148 JQZKKRSFRGIGIS-PEYKTXOXSA-N 466.921 3.620 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1 408971146 MXNWXKVOCSTPKL-UHFFFAOYSA-N 464.374 3.896 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 409164709 MNNZFGQWJWVCOQ-VCHYOVAHSA-N 490.921 3.877 0 40 JHAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 409358034 JTZKTKBGQDZSBR-UHFFFAOYSA-N 450.988 3.955 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)Cc2ccccc2)c1 409370288 OEEVFGPMDBTQQM-UHFFFAOYSA-N 468.575 3.520 0 40 JHAB C[C@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)c1nc2ccccc2[nH]1 524732625 FMGRGKALXUXVJM-IVCQMTBJSA-N 465.513 3.945 0 40 JHAB COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1C 585274538 ZUDJGMXRMBRIJX-NDEPHWFRSA-N 495.620 3.620 0 40 JHAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccc(Cl)cc2)CCO1)N1CCOCC1 585286373 OIRPDXCCGOBNRD-DEOSSOPVSA-N 493.387 3.533 0 40 JHAB C[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)c1nc2ccccc2n1C 604419681 SBTBXEUGSBOIPI-IVCQMTBJSA-N 465.513 3.566 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2cccc(Br)c2)cc1 608928667 QCOVDVIULKMDPB-UHFFFAOYSA-N 450.314 3.531 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCN3CCCC3)Cc3ccccc31)N2Cc1ccncc1 643567694 QNHLESVJOCSWRV-SXOMAYOGSA-N 489.664 3.686 0 40 JHAB COCCN1CCCCN(C(=O)c2cnc(C)cn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584955 YCHGALRDCWPNHB-NRFANRHFSA-N 468.598 3.603 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)Cc1ccccc1Cl)C2 1549167571 PYOFATZCOXWAMB-DEOSSOPVSA-N 480.008 3.734 0 40 JHAB O=C(c1ncccc1C(F)(F)F)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988366 AGLRSZXHAFRSQV-NRFANRHFSA-N 451.420 3.668 0 40 JHAB COc1cccc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)c1 916590 LGNISXZMIPFQOL-UHFFFAOYSA-N 463.357 3.896 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Br)cc2)no1 958622 DQTKSEBXDYEUEY-UHFFFAOYSA-N 466.313 3.564 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 1096218 ZAAZCJQHHVVGBZ-YJADQXIJSA-N 488.638 3.891 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@H]2C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 2295003 IRXAHOKKACJEFO-OAQYLSRUSA-N 488.521 3.896 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 2659691 VJXYSCNWWFOAPU-UZLBHIALSA-N 493.354 3.504 0 40 JHAB COC(=O)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1C 3330048 ZRFQEGGNLAXBLE-UHFFFAOYSA-N 452.580 3.922 0 40 JHAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCC1 3431085 AWAMOCLBBRMSBF-UHFFFAOYSA-N 457.321 3.634 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)c2)cc1 3466546 AILFPBRPKQLXLC-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)O)nc(-c2ccncc2)n1 8622979 AJRQXTBSNNDRSY-BDTNDASRSA-N 479.625 3.991 0 40 JHAB biogenic,in-vitro C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 8740288 WVKNKNKVHAFAEV-RUDQGUPGSA-N 478.637 3.768 0 40 JHAB biogenic O=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8756498 DEVXIDJEXVLSGZ-UHFFFAOYSA-N 490.434 3.902 0 40 JHAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1Cc1ccccc1 8769213 LHKUPXOVWWRTDL-UHFFFAOYSA-N 496.585 3.568 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c1C 8897177 HTWHKZSXNFLPCZ-UHFFFAOYSA-N 495.557 3.544 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1 8916990 KHBMRTHKIYZCJG-UHFFFAOYSA-N 477.901 3.672 0 40 JHAB NC(=O)C1CCN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(Cl)cc2)CC1 9130187 WPIHKEZVTVVCJO-UHFFFAOYSA-N 474.344 3.903 0 40 JHAB COc1ccc(CCN2C(=O)[C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)cc1 9158200 MTVFUZJFCPGPGP-LJQANCHMSA-N 489.372 3.701 0 40 JHAB CCCn1c(CCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)nc2cc(S(N)(=O)=O)ccc21 9216950 OYHGZDLFQRKLSQ-UHFFFAOYSA-N 484.578 3.707 0 40 JHAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9223951 WKFGYTQAURCLIS-QGZVFWFLSA-N 454.486 3.993 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1 9259062 AAHSRQGNZHQWLI-HMAPJEAMSA-N 485.496 3.804 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)c(Cl)c2)n1C 9262026 PYOSNAYFYURZSX-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccc(F)cc2)cc1 9281943 FGWNJHUEYKTYOZ-WSOYEBOPSA-N 481.483 3.790 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)ccc1OC(F)F 9283632 QHWXIAUWCTUJBO-UHFFFAOYSA-N 462.449 3.765 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1 9327613 AFKVNOYDOUVDIR-HNNXBMFYSA-N 464.551 3.586 0 40 JHAB COc1ccccc1N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]3C1=O 9340327 XBSGBSZYMURQLQ-WEMPKCCASA-N 460.408 3.519 0 40 JHAB Cn1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 9365102 DOMBZXOCNJJFEC-GOSISDBHSA-N 465.604 3.862 0 40 JHAB Cc1ccc(NC(=O)CN(C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c2ccc(C(C)C)cc2)cc1 9408348 AGLPOAUAGRHOJL-SFTDATJTSA-N 457.621 3.832 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)n1N 9488076 JBEJKBMUHBSCBY-UHFFFAOYSA-N 469.958 3.750 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCc4cc(=O)oc5cc(O)ccc45)cc3C2=O)cc1 9545008 XPLYSSWLFNHVKU-UHFFFAOYSA-N 498.447 3.615 0 40 JHAB Cc1ccc(C(=O)CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)s1 9548371 DJHJKJVHXCNVDL-UHFFFAOYSA-N 470.982 3.568 0 40 JHAB CC(C)CN(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)[C@H]1CCS(=O)(=O)C1 9612867 RSHSAJWOVUMQSP-KRWDZBQOSA-N 486.615 3.792 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 9612932 CMJXTZMJSHGTKH-UHFFFAOYSA-N 457.577 3.545 0 40 JHAB CC[C@H]1CCc2sc(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc2C1 9718321 VVGVLPWRUNBZKI-NSHDSACASA-N 454.470 3.592 0 40 JHAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 9730137 RWEIUXCOEJHKGT-SFHVURJKSA-N 482.128 3.908 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)C1=O 9789288 TVSDGVDZQRPJLW-AJTFRIOCSA-N 486.528 3.823 0 40 JHAB COC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1 9805884 UCOIUEPTCPJQJQ-UHFFFAOYSA-N 457.733 3.781 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnnn3Cc3ccccc3)[C@@H](c3ccco3)C2)cc1 9833374 KVQQTAOZSJDDOH-OAQYLSRUSA-N 474.546 3.793 0 40 JHAB O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2 10040327 AKTNKTZASKDPEC-RQZCQDPDSA-N 457.394 3.708 0 40 JHAB O=C(OCCCn1c(=O)[nH]c2ccccc21)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 10738732 FTOIGRSGCDAVJZ-UHFFFAOYSA-N 462.955 3.703 0 40 JHAB CCOc1ncccc1C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 11325445 IATPAXAZALYATO-UHFFFAOYSA-N 469.519 3.695 0 40 JHAB COCCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)NC(C)C)cc3)n2)cc1 11433466 OZRKGDBEDHNYEM-UHFFFAOYSA-N 459.593 3.938 0 40 JHAB CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 12417710 WFFGPQLYQCAKDY-ROUUACIJSA-N 457.596 3.569 0 40 JHAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)NCc1ccc2c(c1)OCO2 12481889 XDIUVJHSUMMVIV-OALUTQOASA-N 451.498 3.684 0 40 JHAB biogenic,in-vitro CC(C)Cn1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc2sc3c(c2c1=O)CCC3 12740571 QMFRTPHXQIRFHY-NSHDSACASA-N 476.649 3.882 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 12774580 CWFYJRVAGMELNX-NRFANRHFSA-N 469.994 3.955 0 40 JHAB C[C@@H](C(=O)NCc1c(F)cccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12864818 FHZRIROWYFCPID-RZFZLAGVSA-N 468.916 3.701 0 40 JHAB biogenic CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13031062 JBNPZERNOMXNBB-RUZDIDTESA-N 474.540 3.902 0 40 JHAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cn2nc(-c3cccs3)[nH]c2=S)CC1 13073151 DJUULFDDRFJBGV-UHFFFAOYSA-N 490.463 3.940 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)s2)cs1 13117313 UZLDRDFLAKQTTD-MCMMXHMISA-N 460.625 3.933 0 40 JHAB CN(Cc1ccsc1)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 13127810 UPYQIDIRLMMMLI-UHFFFAOYSA-N 492.648 3.723 0 40 JHAB Cc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2s1 13367872 ZXBCUYMCUMBWCU-UHFFFAOYSA-N 456.911 3.709 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501652 PCDNTKJDJVLKSP-UHFFFAOYSA-N 454.527 3.659 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13857143 NZOIRDAUIMFJBO-UUSOTWBNSA-N 490.943 3.918 0 40 JHAB O=C1C(=O)N(Cc2cccs2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 14184231 ZIRBRIMOHDKJTQ-SFHVURJKSA-N 496.932 3.663 0 40 JHAB O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 14269391 WRBWUIOBBQPKNW-UHFFFAOYSA-N 465.922 3.972 0 40 JHAB CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CCN(c3cccc(C(F)(F)F)c3)CC1)C2 14542633 NBCWBTIYJJKYHB-HXUWFJFHSA-N 475.559 3.837 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 15957499 JYYVTBRVTVMGPU-CHCBTGSZSA-N 471.601 3.989 0 40 JHAB biogenic Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)s3)c(N)n2)cc1 17042163 BGQPUWBXUQKBRL-UHFFFAOYSA-N 499.437 3.755 0 40 JHAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17169728 GQMCATWEYUZGGX-IBGZPJMESA-N 481.357 3.534 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)cc1OC 20005271 BNNWJNUYHPBYSD-JOCHJYFZSA-N 468.575 3.849 0 40 JHAB Cc1cc(Br)cc(Br)c1OCC(=O)NCc1ccc(C(=O)O)cc1 20144487 NBTHJXOZPDHNBZ-UHFFFAOYSA-N 457.118 3.913 0 40 JHAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(Br)cc2)no1 21363941 ZQFPZHNOPQAUJK-UHFFFAOYSA-N 467.258 3.582 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)CC2)c1C 22247130 WUHVNUPPIMKGNS-RUZDIDTESA-N 495.620 3.681 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccccc1Br 22252674 UNDSJDVYLRLZDB-UHFFFAOYSA-N 457.346 3.505 0 40 JHAB CCN(CC)C(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 22535225 BTZAJTIRXJBCDT-UHFFFAOYSA-N 453.402 3.817 0 40 JHAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3nc(C)n(-c4ccc(OC)cc4)c(=O)c3c2)cc1 23143980 LNLQWFYKTOMPKL-UHFFFAOYSA-N 492.557 3.852 0 40 JHAB O=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1nnc(-c2ccc(Cl)cc2)o1 24127011 CSVQGUVNVNDBQM-UHFFFAOYSA-N 489.713 3.996 0 40 JHAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c1 24702456 KPLKQFQUWUHNFP-UHFFFAOYSA-N 450.568 3.579 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 24831670 HZFHUNKGQCLHBZ-HSZRJFAPSA-N 469.538 3.639 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)ccc21 28336530 SLVJHRGTAPWMBO-HXUWFJFHSA-N 456.564 3.537 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)n1 30851709 OPZZCTNBZGSUEA-UHFFFAOYSA-N 451.552 3.828 0 40 JHAB CN(CC(=O)Oc1ccc(F)cc1Br)S(=O)(=O)c1ccc2ccccc2c1 32717035 OMWYYOFVBVXUPV-UHFFFAOYSA-N 452.301 3.968 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1 32824625 RHJVQNBKRPZVFY-CALCHBBNSA-N 468.985 3.848 0 40 JHAB COCCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2cc3c(cc2c1=O)OCO3 33279728 LTEXERPDXILPRS-UHFFFAOYSA-N 472.910 3.767 0 40 JHAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2sc3c(c12)CCCC3 33633992 OJSUFOPKRZSBCF-UHFFFAOYSA-N 494.642 3.523 0 40 JHAB CCOC(=O)c1csc(NC(=O)c2ccc(C(=O)Nc3nc(C(=O)OCC)cs3)s2)n1 33876250 MMYSNCPZUQKYHZ-UHFFFAOYSA-N 480.549 3.519 0 40 JHAB O=C(CSc1nnnn1-c1ccccc1)Nc1nnc(SCc2ccc(F)cc2)s1 35269482 QNKYWMSUNVPFCO-UHFFFAOYSA-N 459.557 3.676 0 40 JHAB C[C@@H]1c2[nH]c3ccccc3c2[C@H](c2ccccc2Cl)CN1CC(=O)N[C@@H]1CCS(=O)(=O)C1 35343746 GWWNXYGEEAYVLR-MDZRGWNJSA-N 472.010 3.633 0 40 JHAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1Cl 36575690 NRTCVGRJOWADGB-WBVHZDCISA-N 457.383 3.668 0 40 JHAB CSc1ncccc1C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 38638123 VYHNOCJHOCHYGE-JOCHJYFZSA-N 494.592 3.965 0 40 JHAB CC(=O)N1C[C@H](C(=O)N(Cc2ccccc2)S(=O)(=O)/C=C/c2ccccc2)Oc2ccccc21 40153248 IRIREKKRBGLSGQ-YFDWJFFGSA-N 476.554 3.830 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1-n1ccnc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 44848913 JWLVXYMRMSXMMK-FQEVSTJZSA-N 460.987 3.695 0 40 JHAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4cccc(Cl)c4)oc3C)c2N)cc1OC 49004416 JYIYSNHSXVJIRA-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB Cc1ccc(NC(=O)CNC2(c3ccc(Cl)cc3)CCCC2)cc1S(=O)(=O)N1CCOCC1 62625964 GDIURFPPXOJEKA-UHFFFAOYSA-N 492.041 3.667 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccccc2Br)c1=O 67217984 FNMWVGNCIWOJLM-UHFFFAOYSA-N 486.347 3.624 0 40 JHAB COc1cc(N2C(=O)C[C@H](N3CCc4c([nH]c5ccc(Cl)cc45)C3)C2=O)cc(OC)c1OC 79190974 LQQPMYAPWLUWDA-IBGZPJMESA-N 469.925 3.537 0 40 JHAB biogenic CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O 97998538 ZYJYBQFWTOGOOS-INRNSKLFSA-N 482.964 3.857 0 40 JHAB COCCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(Br)ccc21 100872515 VDPNEZDHGDMZNP-VZCXRCSSSA-N 451.342 3.870 0 40 JHAB Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc2oc(=O)ccc12 100929021 UPRNVWIIHVNBRL-XWOBKLQRSA-N 467.477 3.878 0 40 JHAB CCn1/c(=N\NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc(-c2ccccc2)c2ccccc21 102099379 LLVJZNUJAGDLEY-BZZOAKBMSA-N 463.515 3.526 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222477798 ZBOUWNCJBYPCBF-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 222811701 GCFYHFHSZXETGF-CYBMUJFWSA-N 469.763 3.653 0 40 JHAB Cc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223337638 XTJLKJHLOKKLDD-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1CCCN1CCOCC1 223340405 ZYNJHCRYWIKLHS-LOSJGSFVSA-N 479.650 3.988 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1Cl 223533319 YQFWFVGGSWKRAA-INIZCTEOSA-N 476.982 3.852 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccccc2)cc1OC 223997744 OPXNOZBEJOPNOD-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224625750 QPTRYPLWNKXPCT-DEOSSOPVSA-N 487.666 3.527 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1OC 224788350 YSPSFIKTCBVUJC-UHFFFAOYSA-N 499.427 3.637 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225117984 OSPUPRKBBLLABQ-DEOSSOPVSA-N 487.666 3.657 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2cccc(OC(C)C)c2)cc1 225468569 ZBYVSTTUPIRRHO-UHFFFAOYSA-N 450.626 3.565 0 40 JHAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1NS(C)(=O)=O 225470826 WGROHQNJFJVMCS-MOPGFXCFSA-N 460.606 3.700 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CC(C)(C)c3ccccc3)CC2)cc1 225499771 BLIMULFAWMIIHX-IBGZPJMESA-N 458.624 3.969 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1 225501246 CQOIJDNPDWMBFS-IEXUWNMDSA-N 461.591 3.673 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC4CCN(C)CC4)cc3)ccc21 225717916 ZBMVXFCHORNGJD-UHFFFAOYSA-N 461.609 3.918 0 40 JHAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)CCc2ccc(F)cc2)C1)N1CCOCC1 257266209 MBZTUQCUUNQYSU-MHZLTWQESA-N 486.559 3.834 0 40 JHAB Cc1ccc(C(=O)Nc2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)cc1 408538386 MBCSBQUUEOLYCG-UHFFFAOYSA-N 455.562 3.764 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)CC1 408547906 OLCQKJWZHNPALA-UHFFFAOYSA-N 458.580 3.828 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1 408556864 FAUCDVDLBUGUBB-GOSISDBHSA-N 454.548 3.888 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)N1CCCC1 408600856 CVMIZIRKIACJJT-UHFFFAOYSA-N 481.540 3.761 0 40 JHAB COC[C@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 408621031 NJAQMEMXZZPSKG-ZDUSSCGKSA-N 479.813 3.989 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3C)C(=O)[C@@H]2C1 408642970 QDSHEOSQJFSPNL-VOQZNFBZSA-N 476.504 3.938 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1cccc2ccccc12 408919147 UBAROXLMTKGWOZ-FVIVVMBBSA-N 454.551 3.952 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)cc(OC)c3)C2=O)ccc1Cl 409153866 IXHYCNJLPWIVMG-QGMBQPNBSA-N 490.921 3.819 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2CC)cc1 409170349 VNBZKRXMUCIBAD-SFHVURJKSA-N 481.622 3.983 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)C1=O 409238215 CVBUVEMXWAZDAO-DEDYPNTBSA-N 464.909 3.979 0 40 JHAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCN3CCOCC3)ccc21 643572500 DQVHIOLFMUDLLA-UHFFFAOYSA-N 486.701 3.914 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1cccc(F)c1F)CC2 1549166763 HZFLXSHPZPWSAO-QFIPXVFZSA-N 481.543 3.820 0 40 JHAB O=C(NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(Br)cc1 842067 DYAWEAMPTTTYSS-LIKPIUCQSA-N 473.326 3.986 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 880732 UKWYTZVPEPUAKA-NRFANRHFSA-N 498.584 3.898 0 40 JHAB C[C@@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1)c1ccccc1 890802 XODZSRGHUOHDOW-OXQOHEQNSA-N 465.575 3.874 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCc3ccccc32)cc1 911430 JPXMQAZUIMKURM-SANMLTNESA-N 494.555 3.732 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C2CCCCC2)cc1 927650 VWPIAIHTGDCGLC-UHFFFAOYSA-N 488.592 3.915 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c(Br)c1 2623847 DRPRPWNRGAYRFN-IBGZPJMESA-N 450.720 3.817 0 40 JHAB C[C@@]12NC(=S)N[C@@H](c3cc(Br)ccc3O1)[C@H]2C(=O)Nc1ccc(Cl)cc1 2962775 KFTBHYJPVZFBSF-RLFYNMQTSA-N 452.761 3.985 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)sc2c1CC[C@@H](C)C2 3269905 VBKSTHUTWQLFCL-SGANQWHYSA-N 483.590 3.845 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1 3301269 AMXBDSXOSVZERD-JLHYYAGUSA-N 478.599 3.620 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)cc2c1 6197011 VJOJGIAHJJNDTR-BXKMTCNYSA-N 476.556 3.922 0 40 JHAB COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)cc1 8691748 PVHPNKKOQBLKEM-BDTNDASRSA-N 490.556 3.990 0 40 JHAB Cc1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1C1CC1 8894081 ATEGCWUWKLIXQB-CYBMUJFWSA-N 484.047 3.869 0 40 JHAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1NC(=O)C1(O)c2ccccc2-c2ccccc21 8921457 VTZYDYHSOIXCNH-XQOSCOKLSA-N 498.538 3.826 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 8986969 KHCDHKCIEHTNAL-UHFFFAOYSA-N 451.552 3.587 0 40 JHAB CCCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1OC 9184753 BUYGNDODOXAUFQ-XMMPIXPASA-N 451.523 3.816 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3CC=CCC3)ccc2N2CCOCC2)cc1 9224137 LHILINVCZQHIDT-GOSISDBHSA-N 471.579 3.627 0 40 JHAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc(-n2ccnc2)cc1 9378372 RJUJGEFISMDFLP-KRWDZBQOSA-N 460.563 3.828 0 40 JHAB COc1ccc(OCCN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 9462592 YOXBIXSQBICUDF-UHFFFAOYSA-N 454.548 3.671 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OCC 9465073 OLHPWRACNDWVPZ-GOSISDBHSA-N 490.622 3.771 0 40 JHAB Cc1cc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)no1 9468170 HHSBDBBKAYPAGY-UHFFFAOYSA-N 497.360 3.801 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(OCC)cc1 9492878 XUTNLLOTNISBJP-UHFFFAOYSA-N 482.606 3.808 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(Oc2ccccc2)c1 9579269 YAHLJFVZOLWJNA-FQEVSTJZSA-N 453.564 3.924 0 40 JHAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(Cc3cccs3)C[C@H]3CCCO3)ccc21 9646056 LPEVFWVKQFDWHB-QGZVFWFLSA-N 467.568 3.947 0 40 JHAB CC(C)n1ncc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cnc21 9721351 GLJJXOSUYCNAOV-UHFFFAOYSA-N 493.545 3.837 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OCC)c(Cl)c2)c1 9933670 JTGKDSBOUCMKEB-UHFFFAOYSA-N 473.957 3.836 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1C(=O)COc3ccccc31)CC2 9951499 NFWMHOPQCNWMSC-MHZLTWQESA-N 458.514 3.604 0 40 JHAB CCN(CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2ccc(OC)cc2s1 10066425 BZKKOOLSKPKIEC-UHFFFAOYSA-N 480.590 3.947 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N(C)CC(=O)Nc2c(C)cc(C)cc2C)C1=O 10168970 YYJPFNHWQRNYFN-IBGZPJMESA-N 457.958 3.785 0 40 JHAB COc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N3)cc1OC 10297303 KLFLLQKNIMQIET-SFHVURJKSA-N 472.292 3.854 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2)cc1 10540671 FGSZKKDHTCMGDH-UHFFFAOYSA-N 473.639 3.519 0 40 JHAB C[C@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11126807 LFWHLWDOLGAEDF-ZDUSSCGKSA-N 486.924 3.977 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1cnn(-c2ccccc2)c1 11562550 ZALILLOCEOEFJZ-FQEVSTJZSA-N 480.512 3.510 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 12479504 BAXNAQAWFPJERO-NRFANRHFSA-N 479.606 3.683 0 40 JHAB Cc1nc(-c2ccccc2)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 12594262 DRZDBLLVMCMAGE-UHFFFAOYSA-N 459.568 3.794 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccc(F)cc1F 12746700 OJBUDTYVOHJFEU-UHFFFAOYSA-N 454.495 3.556 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)N[C@@H](CN1CCOCC1)c1ccccc1 12755555 LWMMNWWDVGIDME-SFHVURJKSA-N 453.764 3.671 0 40 JHAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc(Cl)c1OC(C)C 12765502 GWSZFFOOKSMMEI-UHFFFAOYSA-N 493.025 3.771 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3ccc(F)cc3)n1C[C@@H]1CCCO1)OCO2 12767578 FSRNTUJULHPCRL-KRWDZBQOSA-N 498.536 3.925 0 40 JHAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)on2)cc1 13002337 LYDZFAHHOZGCJW-UHFFFAOYSA-N 492.395 3.619 0 40 JHAB COCCCn1c(Sc2nccc(C(F)(F)F)n2)nnc1-c1ccc(OC)c(OC)c1 13014359 BPAWHZBAKSMBEK-UHFFFAOYSA-N 455.462 3.959 0 40 JHAB CCOc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1 13495572 BXGVQAUIVZULCI-UHFFFAOYSA-N 454.324 3.856 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 13670270 DDHBANAKAAXSCM-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB COc1ccc([C@H](CNc2nc(C)nc3sc4c(c23)CCC4)N2CCOCC2)cc1OC 14251362 LZIDXXIUYRDIPE-SFHVURJKSA-N 454.596 3.991 0 40 JHAB COc1ccc([C@H](CNC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)N2CCOCC2)cc1 14253824 KRRNJEZXGFMFMY-NRFANRHFSA-N 483.590 3.639 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CN1CCCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 14289323 FHROCPLYCAMTJQ-UHFFFAOYSA-N 473.927 3.724 0 40 JHAB O=C(Nc1ccccc1)C1CCN([C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1 15470179 OWAJWXGMESTMHF-IBGZPJMESA-N 461.440 3.568 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cc3ccccc3oc2=O)c2cccs2)cc1 15780858 ADMZWKWEIKYWOM-NRFANRHFSA-N 469.540 3.808 0 40 JHAB COc1cc(-c2nnc(COC(=O)C(O)(c3ccccc3)c3ccccc3)o2)cc(OC)c1OC 16698964 DSILHJAUMGIPQC-UHFFFAOYSA-N 476.485 3.742 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1 19553587 YXLQSOVWTVXWET-QHCPKHFHSA-N 464.570 3.842 0 40 JHAB COc1cc(NC(=O)c2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc(OC)c1OC 19927943 ANAMUVJDFYJMHM-OAHLLOKOSA-N 474.579 3.814 0 40 JHAB COc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1CN1CCOCC1 20394909 XHCHVGYJEVSLCF-KNQAVFIVSA-N 473.982 3.764 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)c2cccs2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463317 PHQAMJRXCVNOBN-OALUTQOASA-N 459.587 3.653 0 40 JHAB biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231757 QNICMUBCWKUWIV-UHFFFAOYSA-N 481.574 3.937 0 40 JHAB CCOc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(=O)N3C[C@H](C)O[C@@H](C)C3)n2)cc1 23113438 LTHANBSYBSDEEA-ROUUACIJSA-N 478.549 3.956 0 40 JHAB CCn1ncc2c(C(=O)NCCNS(=O)(=O)c3cc(C)ccc3C)cc(-c3cccs3)nc21 25128633 PPGXOGJZFMWLDR-UHFFFAOYSA-N 483.619 3.505 0 40 JHAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 28209573 GPHVPVWIKJIRNE-DEOSSOPVSA-N 462.571 3.904 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1 29323632 YQJPSHXTUDHLOJ-UHFFFAOYSA-N 464.587 3.781 0 40 JHAB C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)o1 29885072 JJIKCIPJCIGKEX-KBXCAEBGSA-N 452.523 3.741 0 40 JHAB COc1ccccc1Nc1nc(N)nc(CSc2cc(C(=O)NC3CC3)c3ccccc3n2)n1 31782905 XZSQCXTWKIMXAI-UHFFFAOYSA-N 473.562 3.939 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)nc2c1 32666652 PJZBHGGZBCXQKB-UHFFFAOYSA-N 480.480 3.919 0 40 JHAB COc1ccc(Cc2nn(CN3CCN(C(=O)c4cccc(OC(F)F)c4)CC3)c(=S)o2)cc1 32809686 HWWRNZRRSGLIPJ-UHFFFAOYSA-N 490.532 3.822 0 40 JHAB CC(C)[C@H](NC(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc2c(c1)OCCO2 32889540 QBQNQPYMMQBQQE-QPPBQGQZSA-N 457.546 3.667 0 40 JHAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(OC)c(OC)c3)c2N)c(C)o1 33291810 KTFQUNNHUJKVBH-UHFFFAOYSA-N 478.509 3.540 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(F)c1 33659263 SGHYIRKZWUUIAR-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(=O)OC)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 33887832 JPLHPGGNKVOZSF-VPBXCIAMSA-N 496.519 3.579 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OCC)c(F)c3)cc21 35587835 ZESXFHCJYOIHTD-UHFFFAOYSA-N 456.561 3.518 0 40 JHAB COC(=O)c1cc(F)ccc1NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)cc(OC)c1 40286647 YQWSFNNOMPYMMC-OAQYLSRUSA-N 454.458 3.532 0 40 JHAB CC(C)c1noc(CCCNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 48363937 FYPCVQJRJYFLHZ-UHFFFAOYSA-N 452.477 3.813 0 40 JHAB CS(=O)(=O)N1CCCc2cc(-c3csc(-c4cccc(-c5nnc(N)o5)c4)n3)ccc21 71842131 DPQKWSGPZWSPBZ-UHFFFAOYSA-N 453.549 3.822 0 40 JHAB 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 72320608 WNQOJADRYQERDA-SBYKUYPGSA-N 457.567 3.728 0 40 JHAB biogenic,in-vitro Cc1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)c(Cl)c1 72330997 HFQNOXRJCDTWIL-UHFFFAOYSA-N 459.667 3.814 0 40 JHAB CCOC(=O)N1CCN(Cc2cnc(C)c3oc(-c4cc(=O)oc5cc6c(cc45)OCO6)cc23)CC1 95475498 YYTVBJFXNGWJSK-UHFFFAOYSA-N 491.500 3.912 0 40 JHAB CS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccc(Cl)cc1Cl 96521033 WVSJMGAONVSNSM-RKDXNWHRSA-N 473.941 3.555 0 40 JHAB CC(=O)N[C@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)c1ccccc1 96594291 AJACSAIMBDJKPT-CVNFFVDQSA-N 471.966 3.760 0 40 JHAB CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@@H]3C2=O)cc1 101174401 GKPHNLBMVNMGAK-ZEQRLZLVSA-N 469.501 3.973 0 40 JHAB O=C1NC(=O)/C(=C/c2cccc(OC(=O)c3ccccc3I)c2)S1 106694342 VHJXTISQWCLWBT-ZROIWOOFSA-N 451.241 3.834 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCOc2ccccc21 222804347 KJCTUNCRQAODRJ-UHFFFAOYSA-N 456.495 3.739 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222968367 XQXRZOIMBHKAHD-SFHVURJKSA-N 497.592 3.821 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1nnc(SCC)s1)S(=O)(=O)c1ccccc1 223159240 GIMQZEAFOSHFKB-UHFFFAOYSA-N 478.621 3.883 0 40 JHAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196628 MQHYCWGFXQSEHD-UIOOFZCWSA-N 491.661 3.966 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223812142 ZYNJSNUQQISCKH-LJQANCHMSA-N 454.567 3.867 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 223903401 IUKCSNVLLXRBFD-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccccc1 224358261 LLMGJDAQIBJRMN-MRXNPFEDSA-N 452.979 3.941 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)S(C)(=O)=O)cc1OC 224732735 DRFMONMZNXMBRR-UHFFFAOYSA-N 458.580 3.900 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1 225181549 MBCMLMHPPLJLBQ-UHFFFAOYSA-N 465.622 3.625 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)c(C)[nH]1 225446299 HZLHJBJHUBBUGP-LEWJYISDSA-N 455.609 3.884 0 40 JHAB Cc1cccc(-c2noc(CNC(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)c1 225630699 CUZXDOPWWGQXKA-UHFFFAOYSA-N 456.568 3.524 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)c1 225927918 HRCGFMTUAOWFCT-HNNXBMFYSA-N 451.386 3.664 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 225979229 CZCYXIOPUKIBHK-UHFFFAOYSA-N 466.559 3.799 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCOc2ccccc21)Cc1ccccc1 226066821 KZYBLXJBMVNIMJ-UHFFFAOYSA-N 486.977 3.965 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]54)[C@H]23)c(OC)c1 248250586 PEICCCXUSXMWKM-KQMANQECSA-N 452.894 3.532 0 40 JHAB COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3CCCC3=O)CCCO2)cc1 257199923 ABHDRXFBXPYNMQ-SANMLTNESA-N 454.542 3.722 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4cccnc34)C2)nc(C2(C)CCN(C)CC2)n1 257220951 DMXUBNNPDRZYJZ-NRFANRHFSA-N 473.621 3.648 0 40 JHAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(Oc3ccccc3)cc1)C2 257236256 HBJDQBCLBXKGNO-CRXYYGHGSA-N 484.600 3.959 0 40 JHAB COc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)cc1 257294762 QVPYNFIDCSTNNA-IBGZPJMESA-N 456.506 3.878 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 260770288 RUAMNINCRVONOM-LEWJYISDSA-N 476.595 3.667 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C)ccc2O1 260773056 ZBSIKAVFOGTRSZ-HOYKHHGWSA-N 466.559 3.837 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260887652 COZXTIIBHCHKIT-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1NC(=O)c1ccc(Cl)cc1 408552595 RFHTVLFMZHYSCS-UHFFFAOYSA-N 459.911 3.501 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1NC(=O)c1ccccc1C 408556458 CTIZXOKYNZSBCZ-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408608864 QCBSJRATXUOPPR-UHFFFAOYSA-N 477.746 3.906 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408655077 CQBMRONTCLXCIW-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408667481 UCBNTVSSIUWJIZ-XOLQFJJLSA-N 488.540 3.792 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccc(Br)cc1 409175865 WACXWLKHNWBGOX-LZYBPNLTSA-N 461.293 3.853 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCOC(C)C)S(=O)(=O)c1ccc(Cl)cc1 409321728 HFDYYMUKIRNWLG-UHFFFAOYSA-N 469.003 3.865 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc1 409408747 LJRWCYIPCOMAIS-GOSISDBHSA-N 487.603 3.589 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(Cl)cc3cccnc23)N2CCOCC2)cc1OC 614534454 ARJBGEQAYVRQOK-FQEVSTJZSA-N 455.942 3.709 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)c1C 1325695 ZOOLOVPTINPPCC-UHFFFAOYSA-N 462.579 3.654 0 40 JHAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(S(=O)(=O)c2ccccc2)n2c1CCC2 1592876 QSGGTHFADQDASY-UHFFFAOYSA-N 477.583 3.536 0 40 JHAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)cc1OC 2103961 FSSUTBDDFQJFIS-WXVAWEFUSA-N 491.588 3.685 0 40 JHAB biogenic COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)c1 2691456 UVSALCWZIBWJGW-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB O=C(CCCSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CCOCC1 3287257 IVFQSBIQJGBSBY-UHFFFAOYSA-N 457.983 3.829 0 40 JHAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 3643317 JMTITDAFMIJOAZ-GOSISDBHSA-N 490.493 3.881 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2OC)s1 6135560 XSBDZGLNYCFYTC-UHFFFAOYSA-N 468.564 3.793 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)cc2)cc1 8725705 ZOTBRHNAKXFOJI-HXUWFJFHSA-N 485.587 3.801 0 40 JHAB O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 8854055 OTHFQWLGAFVRBV-UHFFFAOYSA-N 483.248 3.787 0 40 JHAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 8867773 HSLXJVVCOMNJPL-OAQYLSRUSA-N 453.491 3.791 0 40 JHAB COc1cc(CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(OC)cc1Br 8981860 KLOREIYBFFEFDE-QFIPXVFZSA-N 459.340 3.922 0 40 JHAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 9089492 XSPNDVAJUDFNBY-HNNXBMFYSA-N 467.932 3.834 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCCn2ccnc2)cc1OC 9097131 ZIMNEVFOWVUJSN-ZRDIBKRKSA-N 457.534 3.973 0 40 JHAB CCOC(=O)C1CCN(C[C@H](O)COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc3c2)CC1 9136537 JTPNPPALABQGPQ-NRFANRHFSA-N 495.572 3.792 0 40 JHAB CCc1ccc(NC(=O)[C@@H](CC)Sc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1 9152065 RMAFMTWFPDKUFA-GOSISDBHSA-N 456.593 3.963 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N2CCc3ccccc32)n1C 9263369 MEGGECQKSUWRBH-AWEZNQCLSA-N 455.971 3.641 0 40 JHAB COc1ccccc1CNc1nc(-c2cccnc2)nn1C(=O)c1cc(OC)c(OC)c(OC)c1 9288932 VJRXZOTYRAEVLE-UHFFFAOYSA-N 475.505 3.675 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2cccnc2)nc2ccccc12 9376561 ZHOTUTGJLAAOFP-UHFFFAOYSA-N 474.542 3.570 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C(=O)OC)cc1 9384150 YMENGJVNPPHHJT-UHFFFAOYSA-N 458.561 3.998 0 40 JHAB Cn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1-c1cc2ccccc2o1 9426877 TYYFNVAGONQBRN-UHFFFAOYSA-N 451.527 3.808 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9449258 TXMMTTHDBKHCDE-PGRDOPGGSA-N 484.647 3.881 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9464402 GQWYFMJDYFHFIZ-QGZVFWFLSA-N 483.590 3.755 0 40 JHAB COc1cc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2OC)cc(OC)c1 9491391 YAGIJWHUZSLNCC-UHFFFAOYSA-N 484.574 3.876 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 9595446 KBMPCVFBRQDEKY-UHFFFAOYSA-N 480.512 3.602 0 40 JHAB O=S(=O)(c1ccc(N2CCCCC2)c(NCc2ccc(Cl)cc2)c1)N1CCOCC1 9641676 MILCBSYOZXFPMF-UHFFFAOYSA-N 450.004 3.963 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9723853 YKOFPPLXBNVHIG-QFIPXVFZSA-N 470.591 4.000 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 9728617 VZLQEUNQDPPXNB-SANMLTNESA-N 476.602 3.946 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)c3cccnc3SCC(=O)Nc3ccc4c(c3)OCO4)cc2NC1=O 10029397 XTHOPZRRJZTHNJ-CYBMUJFWSA-N 492.513 3.513 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 11092355 LNGSFPXHZSPYDP-QGZVFWFLSA-N 455.942 3.579 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N2C(C)(C)CC(=O)CC2(C)C)cc1 11328423 LIMFFPRXAJLVNU-RTBURBONSA-N 486.609 3.760 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1 12685087 CCMLVLFKZNBJIV-HXUWFJFHSA-N 456.612 3.952 0 40 JHAB Cc1sc(-c2ccco2)nc1C(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12739314 PASZUYOBZGXHAQ-UHFFFAOYSA-N 493.589 3.885 0 40 JHAB O=C(c1cc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c[nH]1)N1CCCC1 12782777 JWDQJANADFLMCY-UHFFFAOYSA-N 489.601 3.641 0 40 JHAB Cc1ccccc1/C=C/c1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n[nH]1 12844733 FVVYYXDBTYNGSP-VAWYXSNFSA-N 483.619 3.799 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)O[C@@H](C)C2 13000200 JVVGOXKNOLPKLF-JKSUJKDBSA-N 462.543 3.587 0 40 JHAB CC[C@@H](C)[C@H](C(=O)OCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC)c1ccccc1 13063335 ZXYUUGFFSOMGLY-CLOONOSVSA-N 499.633 3.950 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13498468 NOOCVQXQCDLWMX-SANMLTNESA-N 488.636 3.901 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 13788297 PUEBTWQVHDKFPR-KIHHCIJBSA-N 484.533 3.918 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1 13856886 VYJVABATGHLSAZ-NDPZIEMXSA-N 470.525 3.573 0 40 JHAB CCC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135589 JSBSYDVDXHGWIT-KRWDZBQOSA-N 467.429 3.987 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1 14186346 HACDSKQFHWSUEG-MWKGPOOMSA-N 491.613 3.628 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 15268401 IJOBMSQRRIPPJP-UHFFFAOYSA-N 451.548 3.838 0 40 JHAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 15420000 XZNIFTPLYQPSJY-UHFFFAOYSA-N 452.532 3.666 0 40 JHAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCCN3CCOCC3)c3ccccc3)n2)cc1 15441418 RUVMDEUGFUJYOK-JOCHJYFZSA-N 481.622 3.542 0 40 JHAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 16038256 HNEWURDXJNGASU-KEZOAJOQSA-N 499.910 3.830 0 40 JHAB CC(C)(CNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1cccs1)N1CCOCC1 16695289 YZILQSRTRDVWBF-UHFFFAOYSA-N 473.620 3.543 0 40 JHAB COc1cccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)cc4)c3n2)c1OC 16847675 LOKIPTLAWICREY-UHFFFAOYSA-N 485.504 3.593 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)NC12CC3CC(CC(C3)C1)C2 18830878 ASJMWRZEGFAHBK-UHFFFAOYSA-N 465.063 3.704 0 40 JHAB CN(C)c1ccc(C(=O)N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NC2CC2)cc1 20464654 FANATSBWFVSACL-XQVMISGQSA-N 455.643 3.877 0 40 JHAB biogenic,in-vitro Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1 20573842 DWMUTWFUDDTPFV-AREMUKBSSA-N 457.555 3.591 0 40 JHAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936295 DBRLFTJHNFTQJV-RDTXWAMCSA-N 464.547 3.977 0 40 JHAB O=C(CN1CCN(CCC(=O)Nc2c(Cl)cccc2Cl)CC1)Nc1cccc(F)c1 22930464 LJXYWCWWJHKJAT-UHFFFAOYSA-N 453.345 3.717 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccnc3Cl)CC2)c(OC)c1 23699269 USSQIQYHBQUNGO-IBGZPJMESA-N 494.013 3.517 0 40 JHAB CCOc1ccc(C2=N/C(=C/c3cc(Cl)c(OCC(=O)N(C)C)c(OCC)c3)C(=O)O2)cc1 23716242 WVIUWBOPUZCWRJ-XDHOZWIPSA-N 472.925 3.949 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1cccc(Cl)c1 24260832 KZAXNXXMBUUODO-SUMWQHHRSA-N 457.379 3.942 0 40 JHAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1 24612751 ARKWPANZCKMDGW-UHFFFAOYSA-N 464.628 3.726 0 40 JHAB Fc1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1 25266333 IGCOQNSSEVJHHD-UHFFFAOYSA-N 467.614 3.868 0 40 JHAB O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)C1CCN(c2ccc3nnnn3n2)CC1 25339712 YVWJOYOEYBFZNY-UHFFFAOYSA-N 481.394 3.866 0 40 JHAB Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc(C)c1C 25784796 LGGWTRLXVFYJPW-UHFFFAOYSA-N 472.636 3.738 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3nc2C)sc(C(=O)NC)c1C 28191040 WHQBPIGRIGKABW-UHFFFAOYSA-N 458.565 3.575 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N(C)C 29508299 ONTGYBZXVWQDDO-HSZRJFAPSA-N 457.530 3.524 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 30860975 VXNRPQINXGKJCC-KRWDZBQOSA-N 451.470 3.914 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)N1CC[C@H](C)Sc2ccccc21 32654920 YBSRPBPVZTWYRS-KRWDZBQOSA-N 455.580 3.636 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@@H](NC(C)=O)c1ccccc1Cl 32937530 LRSKOQXQRURIHE-LJQANCHMSA-N 461.349 3.846 0 40 JHAB Cc1[nH]c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)cc2c1C 32986554 KHFMHWNIHJESOK-UHFFFAOYSA-N 482.425 3.755 0 40 JHAB CCOc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)cc1OCC 33296776 IUPMTLMOSAICAR-UHFFFAOYSA-N 478.549 3.833 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1sccc1C(N)=O)CC2 35414319 CMEDKLCFSIINNW-FQEVSTJZSA-N 457.577 3.512 0 40 JHAB CN(C)S(=O)(=O)c1ccc2oc(COc3ccc(C(=O)NCc4ccco4)cc3)cc2c1 36360179 AUEKFVDNXNKFHO-UHFFFAOYSA-N 454.504 3.785 0 40 JHAB O=C(NCc1ccccc1)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 38638415 BPRITBSWCFUUJZ-XMMPIXPASA-N 476.552 3.917 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 39986540 KYYXOGAFRLPGMR-UHFFFAOYSA-N 468.959 3.565 0 40 JHAB CCN(CC)C(=O)COc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)cc1Cl 40074335 TVBLIUOXPVDRDO-NRFANRHFSA-N 473.957 3.957 0 40 JHAB O=C(COc1ccc(Br)cc1)Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1 41024816 YNKCNQZOLZZPBL-QGZVFWFLSA-N 490.379 3.690 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1Cl 44839603 MMEPYGMHISFQKF-UHFFFAOYSA-N 493.947 3.715 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C)c3C)nc2N)c1 57510478 DIIUQUXWWRAXPX-UHFFFAOYSA-N 456.593 3.856 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@H]3CCCO3)cc12 57615792 RKPSDXIZCPOFFT-HSZRJFAPSA-N 472.593 3.555 0 40 JHAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC(C(=O)NCc2ccco2)CC1 58441151 KIBHOOPTENFFHX-UHFFFAOYSA-N 454.958 3.833 0 40 JHAB CCc1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317529 YXWVWBIMXIRGDZ-UHFFFAOYSA-N 462.472 3.860 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)n2)c1 89435003 CAXJDMYRBKLQDI-UHFFFAOYSA-N 456.543 3.727 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1cccc(-c3nc(C)cs3)c1)C=C2 96231513 LBRJBVRRJVSKKW-UHFFFAOYSA-N 463.559 3.808 0 40 JHAB Cc1ccc(NC(=O)NCCN2CCC[C@@H](C)C2)cc1NC(=O)NCCN1CCC[C@H](C)C1 109042090 LAWIIMSDQPCEHO-UXHICEINSA-N 458.651 3.702 0 40 JHAB Cc1c(O[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCCC3 137963230 LTDGKTSOPNVHFF-CEXWTWQISA-N 474.557 3.555 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O)N1CCOCC1 214297427 BSXCJYBXTSCPES-GZTJUZNOSA-N 477.336 3.604 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 222899506 BTPRJLXMCAUKID-RBUKOAKNSA-N 495.601 3.979 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223233914 RLTOAUZHRDLIIA-QHCPKHFHSA-N 491.629 3.542 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)s1)c1ccccc1 223337032 RWUTZIQGGVWMGS-UHFFFAOYSA-N 493.570 3.521 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O 223722320 PKDKYLFBCTUAFL-UHFFFAOYSA-N 472.529 3.964 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223955358 NAJLUDGIMMHQMM-HNNXBMFYSA-N 490.387 3.923 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccccc1F)S(C)(=O)=O 224690947 GTEUGFOQXZOHKQ-JOCHJYFZSA-N 461.603 3.673 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224729329 HVGLGCWYQICMEO-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225128773 SCCSGWXHVHAUPI-XMMPIXPASA-N 487.666 3.729 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(C)cc2C)cc1 225241484 AFJRMMNKMCMWEK-OAQYLSRUSA-N 480.586 3.763 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225504236 VDOLINYFZODKIU-WMZHIEFXSA-N 491.629 3.622 0 40 JHAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225530106 OJIYWMAIOSAECJ-FQEVSTJZSA-N 498.605 3.503 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 225856360 UJSRFBDTZZWYJH-UHFFFAOYSA-N 487.622 3.581 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCc2cc(Br)ccc21 226073781 MVHPKHOWMHLSEX-UHFFFAOYSA-N 467.360 3.578 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)no1 226077445 MEKFQHZBRCGWES-UHFFFAOYSA-N 468.579 3.823 0 40 JHAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cc4cc(N(C)S(C)(=O)=O)ccc4s3)c2)n1 226091012 CXJKRUZDMACVPL-UHFFFAOYSA-N 468.560 3.608 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 245266252 JLBXMZIPLGHWAH-PLMTUMEDSA-N 469.600 3.584 0 40 JHAB CCn1cc(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c(=O)c2cc3c(cc21)OCO3 257198729 HJDYTPQRSBDNJD-KOZCABKTSA-N 475.589 3.785 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 260764697 LJYFRSURYGFMTF-GFCCVEGCSA-N 466.972 3.660 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1 408528842 HGSBIADUSSSTSV-UHFFFAOYSA-N 457.987 3.792 0 40 JHAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)c1 408553388 YMINDKCFHAOYGH-XDHOZWIPSA-N 454.504 3.700 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408600622 BHEQJSBTCWOGKR-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)sc2c1CCC2 408604567 HBUDTBHTLDXQFN-UHFFFAOYSA-N 471.000 3.780 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 408611151 SFGBBYWOGNTWPO-QGZVFWFLSA-N 469.529 3.517 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)c1 408639018 DUUCKNQPCZENQV-COPCDDAFSA-N 460.530 3.942 0 40 JHAB 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(c2cccc(Cl)c2)C1 408642073 NQILBPJHXSLBFP-FJSPMQPASA-N 476.916 3.610 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1C 408651384 CGKJQFMUKIMNRQ-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408651978 CTEXBRLFMYHMPM-ZYSHUDEJSA-N 464.905 3.754 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 408652285 CCSOOSPFRHNASH-HNNXBMFYSA-N 475.339 3.691 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1 408660762 VGDODXMQXSZGKD-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(Cl)c1 408693152 BCTDALAMXIFHEG-UHFFFAOYSA-N 470.422 3.888 0 40 JHAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702281 APKIRNSENCIFIY-LLVKDONJSA-N 478.876 3.923 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C1=O 409230500 DWZZFVQJKAYWOO-KGENOOAVSA-N 473.485 3.827 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)C1 521241757 CSRJLQJVIARHKX-JOCHJYFZSA-N 463.553 3.506 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N1CCC[C@H](CO)C1 643583762 KVDYJVFMBZNYMD-NRFANRHFSA-N 464.610 3.627 0 40 JHAB O=C(NCCN1CCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584184 HVLKRDOFLCVVAU-UHFFFAOYSA-N 463.626 3.608 0 40 JHAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O 820815 GWPIORBREMXPHQ-SFHVURJKSA-N 461.312 3.577 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)n1 835991 SXAPWDALOXEYTP-UHFFFAOYSA-N 461.341 3.909 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 914278 CDJCYBHXFVQFHS-UHFFFAOYSA-N 480.542 3.916 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 914625 DANRQAREUFZDCV-FQEVSTJZSA-N 456.564 3.523 0 40 JHAB CCc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1376318 DTKRKJIBJZFLGA-RUZDIDTESA-N 457.534 3.635 0 40 JHAB COc1ccc(OC)c(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)c1 2120968 FWPOSECRGQPCGI-UHFFFAOYSA-N 474.561 3.852 0 40 JHAB biogenic CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 2635183 LDHYMQXOXIPUNG-GOSISDBHSA-N 450.491 3.778 0 40 JHAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCc1ccc(Cl)cc1 2659025 FCYWZZFKOBEPFJ-LJQANCHMSA-N 451.350 3.998 0 40 JHAB COc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2F)cc1OC 2688822 NPLQEQDIEPZFBW-PNHLSOANSA-N 497.504 3.636 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)NC(c1ccccc1)c1ccccc1 3455201 WTFFFUMTJDZLBD-UHFFFAOYSA-N 459.571 3.777 0 40 JHAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 3477578 MDUUPJHOSKQQQC-UHFFFAOYSA-N 461.499 3.854 0 40 JHAB CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cc(Br)ccc2Br)cc1 8439344 POMNEJLQTIAEEB-UHFFFAOYSA-N 491.157 3.879 0 40 JHAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)c1 8595051 VYRVHQGOYVQUSQ-MHZLTWQESA-N 471.582 3.633 0 40 JHAB CCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1 8918073 NNKSQJSBEWITLI-SANMLTNESA-N 460.534 3.947 0 40 JHAB biogenic COc1ccc(OC)c(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(OC)c(OC)c2)c1 9043719 LBXVTXNUIZFHOY-KCWPFWIISA-N 488.496 3.802 0 40 JHAB COc1ccccc1OCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 9223189 MHSDDCPJMTWFPJ-UHFFFAOYSA-N 473.576 3.621 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)n1 9289763 XWVZNWQCRIZECW-NWDGAFQWSA-N 465.004 3.844 0 40 JHAB CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1 9295482 KEWQJBMVHSUXDM-LHBRDVBXSA-N 462.571 3.587 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccccc1 9303262 ODOUJMMLONIHKK-HIFRSBDPSA-N 458.613 3.982 0 40 JHAB Cc1cc(NC(=O)CSc2nc3ccccc3c3nc(CCn4c(C)nc5ccccc54)nn23)[nH]n1 9472102 FCJIXXUIAOWQBU-UHFFFAOYSA-N 497.588 3.941 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 9539573 UBILXVGIHHWWKC-OAHLLOKOSA-N 471.941 3.721 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nc(-c4ccncc4)n[nH]3)[C@H](c3ccco3)C2)cc1 9550104 QSCPNCACGAOIRY-IBGZPJMESA-N 460.519 3.938 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N1CCN(C(=O)c2ccco2)CC1 9596057 HYYSPSVNLUCTJF-UHFFFAOYSA-N 458.543 3.967 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)CC1 9614687 KJPSYNWMZYKDOK-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(S(C)(=O)=O)nn3)cc2)cc1 9650553 NIZUGFPCLWVOKF-UHFFFAOYSA-N 461.565 3.527 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2=O)cc1 9713520 YLUSKXPSDAYUHY-GKVSMKOHSA-N 462.575 3.778 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 9789743 YFOQLDAMHWJTDA-UHFFFAOYSA-N 485.635 3.772 0 40 JHAB C[C@H](Oc1ccc2c(c1)[nH]c1ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9834776 PFEANLVGJVAGFN-KRWDZBQOSA-N 479.558 3.748 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)c1 10315087 WMLWGWDSSBBWME-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1cc(Cl)ccc1Cl 10414569 BLJSAEAMAUZWMP-FARCUNLSSA-N 471.362 3.675 0 40 JHAB O=C(CCn1cnc2sccc2c1=O)NCCSCc1ccc(Br)s1 11413410 RGKVMVIIMGJSRS-UHFFFAOYSA-N 458.428 3.722 0 40 JHAB Cc1nn(-c2ccc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)cc2)c(C)c1Cl 11450595 DXJHHYVTYAHHAN-UHFFFAOYSA-N 479.027 3.787 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(Cl)c1C 12361040 ONPPWBIKQPZNBE-UHFFFAOYSA-N 455.898 3.697 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)c2)cc1 12535961 WBJAGGJLOMGKSB-UHFFFAOYSA-N 497.573 3.605 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCCS(=O)(=O)c3ccc(Cl)cc3)nnc12 12545437 VYUUVDFRNSNXBR-UHFFFAOYSA-N 462.984 3.674 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(N4CCCC4=O)c3)cc2)cc1 12569260 OZZGILRWGFJCLO-UHFFFAOYSA-N 491.569 3.747 0 40 JHAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12604986 PQHWFBQLSWZPED-UHFFFAOYSA-N 457.455 3.980 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12643458 RJKMHHFXMDOMOW-OAHLLOKOSA-N 495.584 3.681 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cc2cccc(OC)c2oc1=O 12779592 BDWGKTHEBMYUJD-UHFFFAOYSA-N 486.546 3.627 0 40 JHAB CSc1nc(C)c(CCC(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)c(=O)[nH]1 12789542 QPGJIWMSYCJTSW-UHFFFAOYSA-N 461.544 3.593 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCCC2=CCCCC2)C(=O)[C@]31C 12869323 WMYQFZTYYJFAAC-QMTYFTJSSA-N 464.566 3.607 0 40 JHAB biogenic COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc2c1OCCO2 12902221 JIEBMMYRKZENNP-BQYQJAHWSA-N 450.413 3.596 0 40 JHAB COc1ccc2cc(CN(Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1 13033158 ANQICHGMCVVVCA-UHFFFAOYSA-N 458.566 3.711 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccccc2Br)cc1S(=O)(=O)N1CCCCC1 13149577 CYJHRUVLOBKQDV-UHFFFAOYSA-N 495.395 3.728 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 13497481 VDPPSTDOEVRJNC-DEOSSOPVSA-N 479.487 3.565 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2cc(C)ccc2C)cc1 13501629 NODDJYLCPZRFHV-UHFFFAOYSA-N 480.590 3.837 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccco1)CC2 13624836 UWENRMRQZLSGGF-UPCLLVRISA-N 481.524 3.798 0 40 JHAB O=C(O)Cc1ccc(Nc2cnn(C34C[C@@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc1 13817540 PVLLIAHTTYWYAE-ATRNVUDDSA-N 457.914 3.503 0 40 JHAB O=C(NCc1cnn(-c2ccccc2)c1)N1CCN(Cc2ccc(Br)s2)CC1 14166564 CRRHGDLKEPFYCX-UHFFFAOYSA-N 460.401 3.724 0 40 JHAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14201390 LUTLCJTVMMIAHV-SFHVURJKSA-N 484.647 3.899 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc2c(c1)OCCO2 14399378 JZNUEIWFAVODDZ-UHFFFAOYSA-N 489.775 3.669 0 40 JHAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)c12 14900512 ULVQAFQRZIBOSX-UHFFFAOYSA-N 460.534 3.660 0 40 JHAB O=C(CSc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15038414 JQMDVHJIXNWPLY-UHFFFAOYSA-N 462.543 3.743 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1cc(C)ccc1C 15934951 GVRVOPFKSWOKPK-UHFFFAOYSA-N 487.622 3.587 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16012825 RPUXJFZEEZEZIQ-GBWYYYKWSA-N 451.954 3.533 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2ncc3ccccc3c2=O)cc1OC 17477930 QQZQWTNKLKSVOK-HXUWFJFHSA-N 474.542 3.853 0 40 JHAB Cc1cc(C)n(-c2ccc(C(=O)N3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)cc2)n1 19600853 OLGKCWFCOCXPRB-UHFFFAOYSA-N 485.510 3.904 0 40 JHAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 20234036 XOTNSUVQVSDKAX-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 20572313 CLFFACUDHRYEBL-GBXYDCMPSA-N 494.526 3.783 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)Nc1ccc(F)cc1 20574053 DFRVHLAYMXPGSF-DEOSSOPVSA-N 465.481 3.883 0 40 JHAB Clc1ncn(C23C[C@H]4C[C@H](CC(c5nc6c7cnn(-c8ccccc8)c7ncn6n5)(C4)C2)C3)n1 20608406 LRJPMEAEYBKSPH-NYRSABAFSA-N 471.956 3.955 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2nn(-c3ccccc3)c3c2Cc2cc(OC)c(OC)cc2-3)CC1 20735029 LIGTWYHZTONGNV-UHFFFAOYSA-N 475.545 3.876 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c1C 21258143 KDPAQJHGWWPCHR-UHFFFAOYSA-N 481.574 3.563 0 40 JHAB COc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(Cn3cccn3)cc2)cs1 21921875 IFAPYEDWIPCJBG-UHFFFAOYSA-N 462.531 3.935 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 22233699 GKVWKJZRQARTAA-UHFFFAOYSA-N 497.592 3.520 0 40 JHAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 22946862 AOCILIPWMLJKRK-SANMLTNESA-N 476.621 3.716 0 40 JHAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 24190862 PBDYKCLFGAQOEV-UHFFFAOYSA-N 460.555 3.936 0 40 JHAB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cc(Br)ccc1OC 25479802 BUTRKHUPUPSOSF-HXUWFJFHSA-N 482.371 3.834 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)[C@@H]1CCCN(c2cnccn2)C1 29757011 FGUXURFOTSISIJ-HXUWFJFHSA-N 452.990 3.867 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OCC 31289227 NZBZOUJULMLLDP-QUCCMNQESA-N 460.596 3.762 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1C 32640298 IDPDSQBANROMQX-OALUTQOASA-N 464.012 3.670 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)cc1 33644195 AIONMYDUHXFOTB-MRXNPFEDSA-N 481.578 3.522 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)n3nc(N)c5c(C(F)(F)F)cc(C)nc53)[C@@H]4C2=O)c1 34095348 LICFFSBCOIRQAV-HOBQYKGVSA-N 497.477 3.584 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1 35375696 GMLSCHCUVBEPDH-YRIIQKNPSA-N 490.563 3.952 0 40 JHAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@H](O)COc2ccc(C(C)(C)C)cc2C)C1=O 40020039 GTYMVFWAMHIXNX-DCFHFQCYSA-N 466.578 3.824 0 40 JHAB CC(=O)Nc1cccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c1 40062667 ZJYMSZBBXBYUGB-SFHVURJKSA-N 493.574 3.745 0 40 JHAB COc1ccc(Oc2ccc(NC(=O)Cn3ncc4ccc(OC)c(OC)c4c3=O)cc2)cc1 40285629 URSCPEVGLZNJFB-UHFFFAOYSA-N 461.474 3.853 0 40 JHAB COCc1nn2c(nnc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396156 HWJMRPJSVKWBAN-HXUWFJFHSA-N 489.919 3.774 0 40 JHAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)cc4OC)c3)nn12 57316664 RGIYEIHKDZXVME-UHFFFAOYSA-N 468.564 3.559 0 40 JHAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 57653606 BYTNJSRBXFOZCB-GMAHTHKFSA-N 476.581 3.987 0 40 JHAB O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 59279568 WKZORLLENLATMV-UHFFFAOYSA-N 456.546 3.551 0 40 JHAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3Br)C2=O)C2CC2)cc1 62628363 YZECHEKTGZVSHI-NZQKXSOJSA-N 488.357 3.931 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)c1 67216335 QHLJJLCMWCGIBE-UHFFFAOYSA-N 467.572 3.873 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N[C@@H]5CCc6ccccc65)c(=O)n4ccn3n2)cc1 67290793 PXMPYRMCBFEKGW-HSZRJFAPSA-N 496.571 3.793 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)c1 67694889 XUZXINOZRVNQKN-UHFFFAOYSA-N 489.475 3.939 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)Cn1c(=O)/c(=C/c2ccsc2)s/c1=C\C(=O)C(C)(C)C 84027079 BBTRZGMAMQXHFC-AENABKRRSA-N 464.612 3.868 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(Cl)cc6)=NO[C@H]45)[C@H]3C2=O)cc1 100204842 XQYBPCQHQHENLL-RAZXTWSVSA-N 464.905 3.691 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100399257 NZOIRDAUIMFJBO-FHQRFLIISA-N 490.943 3.918 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1 198096242 QIJAQUABLYEUCA-UHFFFAOYSA-N 493.585 3.765 0 40 JHAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1C 223477968 RLZFPKOHWOZBTP-GOSISDBHSA-N 464.031 3.692 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1 223708416 RVWSAARHAZQJBJ-SFHVURJKSA-N 453.564 3.864 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224605032 JFEYGMOLJRIPRY-DEOSSOPVSA-N 487.666 3.649 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224621765 XAWOFFFMQIOILI-DEOSSOPVSA-N 487.666 3.504 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSC2CCCCC2)s1)c1ccccc1Cl 224658316 XACCSAONKOFYPP-UHFFFAOYSA-N 461.034 3.788 0 40 JHAB CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)s1 224829643 PXFKFXWXZRLKFE-UHFFFAOYSA-N 481.452 3.747 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccccc1CN1CCCCC1 224852046 HJZDVLWPOMJBAF-UHFFFAOYSA-N 499.677 3.715 0 40 JHAB Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1S(=O)(=O)N1CCCC1 225149081 GHHSZRLOTYKUOW-UHFFFAOYSA-N 459.593 3.989 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 225491212 NGLYAQTVERGMEX-AWEZNQCLSA-N 453.377 3.985 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1 225901651 OSCOYHUGNUFRDU-UHFFFAOYSA-N 488.661 3.925 0 40 JHAB CCOC(=O)COc1ccc(NC(=O)[C@@]2(C)CCCN(c3ccc(Cl)cc3)S2(=O)=O)cc1 225950556 PAWYFMSXLJPUOD-JOCHJYFZSA-N 480.970 3.609 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500493 QZHAPWWYUMDJSK-MQSCRBSSSA-N 466.586 3.547 0 40 JHAB Cc1ncsc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257200865 AFEFOSRVFMTNSX-XMMPIXPASA-N 491.057 3.570 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCOC[C@@H](Cc4cccc5ncccc45)C3)c2)cn1 257262842 LNDBIMWMUIXKQM-IBGZPJMESA-N 469.545 3.552 0 40 JHAB COc1ccccc1N(CCCC(=O)N[C@H]1CC(C)(C)Oc2cc(C)ccc21)S(C)(=O)=O 260845742 XIKKGUYLKSZRFH-IBGZPJMESA-N 460.596 3.968 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 408630119 NZAAMEINAGSUHM-UHFFFAOYSA-N 495.601 3.595 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408671711 ZZUZFUZKWXCWAU-YKTUVVHCSA-N 464.905 3.755 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2cccc(C)c2)cc1 409063315 KLWNPZLRIIEMIY-UHFFFAOYSA-N 452.532 3.862 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 409125053 MHTRFSOALOFXAT-GIJQJNRQSA-N 453.451 3.540 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC 409231665 FCGKQYJRJNGPJP-VCHYOVAHSA-N 458.898 3.692 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2Cl)cc1 409315749 WBUHXUILLIYEOP-UHFFFAOYSA-N 458.967 3.856 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409347793 QYKODWKBGKNKHG-FMIVXFBMSA-N 499.980 3.710 0 40 JHAB COc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(C)CC2)c(OC)cc1NC(=O)c1ccccc1 524345736 UDMGFRILIFLZPN-SANMLTNESA-N 488.588 3.883 0 40 JHAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCc1ccc(O)cc1 524729343 PFOIBUGSXPABCW-LJQANCHMSA-N 473.481 3.814 0 40 JHAB biogenic CN(C[C@H](O)CO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2 2037949515 PWESLOOMUSPGKC-SANMLTNESA-N 466.622 3.620 0 40 JHAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc23)cc1 2119737 XFWSAKIPUCGUJZ-QHCPKHFHSA-N 487.508 3.968 0 40 JHAB biogenic COc1cc(-c2nn3c(-c4cc(OC)c(OC)c(OC)c4)nnc3s2)cc(OC)c1OC 2391185 OCCWMBOOOJNAPB-UHFFFAOYSA-N 458.496 3.571 0 40 JHAB COc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1 2652091 HQPBTHOAKCXBLX-UHFFFAOYSA-N 482.558 3.620 0 40 JHAB O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(F)cc1 2688546 NUOIAZFFUQJPAZ-UHFFFAOYSA-N 462.408 3.878 0 40 JHAB COc1cc2ccccc2cc1C(=O)O[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 3253295 MQAQVXRNBFCPHZ-QGZVFWFLSA-N 459.502 3.830 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1OC 3287905 FSNHGQPAFQKSTO-MRXNPFEDSA-N 461.356 3.804 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 3465763 LFLBVVWERJRFFA-UHFFFAOYSA-N 491.548 3.743 0 40 JHAB COc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1S(=O)(=O)N1CCCC1 3483522 FDSWJYLCRWVBID-UHFFFAOYSA-N 461.540 3.995 0 40 JHAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)CO[C@H]12 4235449 ZDKQUXRUYLQXAQ-DXBBTUNJSA-N 488.949 3.555 0 40 JHAB biogenic,in-vitro CN(C)c1ccc(C(c2c(O)c3ccc(O)cc3oc2=O)c2c(O)c3ccc(O)cc3oc2=O)cc1 4522535 WCIMSRXMXDJFGX-UHFFFAOYSA-N 487.464 3.968 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1C 6144337 YTCCPVUIABNJNG-IAGOWNOFSA-N 458.580 3.766 0 40 JHAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCc1ccco1 6577027 VDAPWDPXYNYTJW-UHFFFAOYSA-N 477.571 3.694 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 8650374 JGCZDGCLEYKONG-RUZDIDTESA-N 496.585 3.856 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1 8746522 DNXJQYCJCVJRPQ-JOCHJYFZSA-N 470.570 3.643 0 40 JHAB Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)ccc1Br 8982580 OMKNGJRXTYSLTD-IBGZPJMESA-N 450.720 3.817 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1ccccc1 8987082 LHHRKOLOQILTBQ-UHFFFAOYSA-N 456.495 3.891 0 40 JHAB CC[C@H](CO)n1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2cc(OC)c(OC)cc2c1=O 9244592 JGYFBHYXLVQSBC-OAHLLOKOSA-N 475.542 3.535 0 40 JHAB Cc1nc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C 9302377 QHOBHAXOUJRCOJ-QGZVFWFLSA-N 458.613 3.746 0 40 JHAB COc1ccc(OC)c(-n2c(SCC(=O)NC[C@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)c1 9382522 LZBDAEGPCOKIIN-QGZVFWFLSA-N 493.589 3.820 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)o1 9404330 IGSLXNVHFBTLPE-HUUCEWRRSA-N 461.565 3.762 0 40 JHAB CC[C@@H](Sc1nc2nccnc2c(=O)n1Cc1ccc(OC)cc1)C(=O)NCc1ccc(C)cc1 9405160 JNAWHLIBWKQHFI-OAQYLSRUSA-N 489.601 3.739 0 40 JHAB O=C1CN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccccc2)c2ccccc2N1 9464539 SCLRFSMDHMCIGB-UHFFFAOYSA-N 469.950 3.516 0 40 JHAB COc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 9539967 DZSHCGKLGFHCJE-UHFFFAOYSA-N 463.552 3.504 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CCNC1=NS(=O)(=O)c2ccccc21 9590528 COMSWMOPLYBQSG-UHFFFAOYSA-N 457.939 3.687 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)[C@@H]1COc2ccccc2O1 9613391 LDGOTSNPTHPKEK-DEOSSOPVSA-N 485.606 3.630 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1ccc3c(c1)OCCO3)n2CC 9634198 AQWXHCPPEMKXTF-UHFFFAOYSA-N 489.619 3.833 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2F)c1 9704291 MAEPUZFGNMESBY-UHFFFAOYSA-N 472.466 3.714 0 40 JHAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cc(Cl)ccc3OC)nc1=O)CCC2 9746066 CFLPNEMHFCNBSS-UHFFFAOYSA-N 479.046 3.857 0 40 JHAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9757859 ZRYJECRGFPPBOW-HXUWFJFHSA-N 451.951 3.646 0 40 JHAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCc1c[nH]c2ccccc12 9831244 SQQMYZFPWCFYJT-UHFFFAOYSA-N 490.567 3.865 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1OC 10156746 PBVZJRJETLEZLF-UHFFFAOYSA-N 450.878 3.706 0 40 JHAB CC(C)OCCCn1c(SCC(=O)N2CCc3sccc3C2)nc2ccccc2c1=O 10260405 HEJGGSIKKJZFLH-UHFFFAOYSA-N 457.621 3.950 0 40 JHAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(OC)c1OC(F)F 10353858 VXUJDGGDYUBNOC-LJQANCHMSA-N 492.500 3.951 0 40 JHAB CC1CCN(CCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 10540710 BZIUUTICGNSUKM-UHFFFAOYSA-N 464.031 3.774 0 40 JHAB CSc1cccc2sc(N(CCN(C)C)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12 10812948 SXJXISOWKFWBLV-UHFFFAOYSA-N 463.650 3.559 0 40 JHAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(N2CCCC2)n1C[C@H]1CCCO1 10877087 WBMGDNNMWXLZKG-CQSZACIVSA-N 456.037 3.523 0 40 JHAB COc1ccccc1-n1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1 11425401 VLYLSRUZHFUHOQ-UHFFFAOYSA-N 454.371 3.604 0 40 JHAB Cc1nc2cc(-n3cc4c(c3-c3ccc(Br)cc3)c(=O)n(C)c(=O)n4C)ccc2n1C 12463263 OQCAGQUBYLDLFH-UHFFFAOYSA-N 478.350 3.653 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)ccc1C 12547708 XMXKQNIPVNCQQC-UHFFFAOYSA-N 495.424 3.787 0 40 JHAB COc1cccc(Nc2nnc(SCC(=O)N3CCN(Cc4ccsc4)CC3)s2)c1 12553544 HWNBRVHHOPLFRQ-UHFFFAOYSA-N 461.638 3.788 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)CC2)c(C)c1 12578186 FEVMKNMPIMXREO-HSZRJFAPSA-N 498.624 3.791 0 40 JHAB CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 12603862 XDDMHWDGUYWQAX-NRFANRHFSA-N 494.642 3.896 0 40 JHAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2sccc2C(N)=O)nc2sc3c(c2c1=O)CCC3 12740573 QMFRTPHXQIRFHY-LLVKDONJSA-N 476.649 3.882 0 40 JHAB Cc1nn([C@@H](C)C(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12777400 CKXNKLMMENZDJI-IBGZPJMESA-N 456.612 3.819 0 40 JHAB O=C(OCC(=O)N1CCN(CCOc2ccccc2)CC1)C1c2ccccc2Oc2ccccc21 12810607 SGIVCYDVRRIFLP-UHFFFAOYSA-N 472.541 3.691 0 40 JHAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 12911002 DRLQKCFIMAEWRT-XMMPIXPASA-N 472.607 3.762 0 40 JHAB COc1ccc(CN(C)C(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)cc1F 13102839 FYHLUYNKQMNYEX-HSZRJFAPSA-N 458.555 3.949 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 13567073 TVQHKSWTFFMNCV-UHFFFAOYSA-N 492.903 3.706 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 13668690 NLCJAYJAMNMCBU-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944626 SXKKVKBKIBEMBE-AWEZNQCLSA-N 490.994 3.515 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1)c1ccccc1 14361558 ABPKJKNRIUSEBM-IUKKYPGJSA-N 457.596 3.559 0 40 JHAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cc(OC)c(Br)c(OC)c1 15610064 QLEJLGKDUPTKQE-UHFFFAOYSA-N 451.317 3.576 0 40 JHAB Cc1ccc(-c2nc(C)sc2CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 15719036 NKTIGDRWZFLREA-UHFFFAOYSA-N 455.605 3.809 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCCCCN3C(=O)c4ccccc4C3=O)nnc12 16050916 JZMJNKQJQLEBTG-UHFFFAOYSA-N 461.547 3.623 0 40 JHAB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](CCC[C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)N1 16525495 KBJILIYJHSBCOT-KAOXLYBCSA-N 472.545 3.800 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)o4)cc3)c(=S)[nH]c2c1 17121661 PBMHACHYPKEEQD-UHFFFAOYSA-N 463.515 3.725 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1C 17357963 SHGKLDGTBMJLFS-UHFFFAOYSA-N 479.602 3.762 0 40 JHAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCN1C(=O)c2ccccc2C1=O 18832780 UCUCWRLNXODYSG-UHFFFAOYSA-N 452.898 3.815 0 40 JHAB CCOC(=O)N1CCN(Cn2nc(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=S)CC1 19597111 NKMUDWZJCJNOEL-UHFFFAOYSA-N 483.594 3.819 0 40 JHAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882107 UQAWEHFSOQYIMV-QFIPXVFZSA-N 468.937 3.723 0 40 JHAB CCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)Nc2cc(C)on2)c1)C1CCCCC1 20025036 AMIOOKBZIMUQNJ-INIZCTEOSA-N 463.556 3.510 0 40 JHAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308925 OPOQXHPCPXWQRD-RUZDIDTESA-N 492.572 3.776 0 40 JHAB CC[C@H](C)NC(=O)Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(=O)c2ccc(C)nc21 21654958 RBSYRNPRRPOAAB-ZDUSSCGKSA-N 451.914 3.990 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2)CC1 21657141 MUFDJGHOPOAWOS-UHFFFAOYSA-N 477.590 3.711 0 40 JHAB NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CCC(=O)N[C@H](CCCc1ccccc1)c1ccccc1 23010536 GGUKSUUHRZRQRO-JOCHJYFZSA-N 493.585 3.512 0 40 JHAB CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 23012528 HENCYWNBEXYIAB-UHFFFAOYSA-N 454.527 3.557 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 24607302 KKVUDEIHQIELIR-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB CN(CCOc1ccc(Br)cc1)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O 25748346 DDLRFGLDWJFBCJ-FQEVSTJZSA-N 466.763 3.838 0 40 JHAB Cc1ccc(SCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 30856970 HTDDKRWSWDLDFF-JOCHJYFZSA-N 460.665 3.878 0 40 JHAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2cccc(N3CCCC3=O)c2)C2CC2)cc1 31247469 HISOBUUHKXCQIE-UHFFFAOYSA-N 459.468 3.910 0 40 JHAB Cc1sc2ncn(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)c(=O)c2c1C 32830213 IHCSVMQDNOMEIF-UHFFFAOYSA-N 472.621 3.516 0 40 JHAB Cc1cccc(Oc2ccc(NC(=O)Cn3c(CN4CCOCC4)nc4ccccc4c3=O)cc2)c1 32876566 XMQSEXXFJZUKKO-UHFFFAOYSA-N 484.556 3.968 0 40 JHAB O=C(CN1CCC[C@H](c2nnc3n2CCCCC3)C1)N1CCN(Cc2cccc3ccccc23)CC1 32894958 JSRVJCULIDCCHL-VWLOTQADSA-N 486.664 3.682 0 40 JHAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cs1 32910208 LTKNQFBRRWVVJP-AWEZNQCLSA-N 479.514 3.564 0 40 JHAB C[C@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 35343697 VVWNQOYNXTUQEW-MRXNPFEDSA-N 472.998 3.946 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc(-n2cnnc2)ccc1Br 35684147 CJALQYGVKKRUNC-UHFFFAOYSA-N 462.735 3.772 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c4ccccc43)n2)cc1OC 38487294 IOVOIZGYOBIGTA-UHFFFAOYSA-N 484.512 3.885 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)cc1 40478468 YDRVOKYQHYQQSK-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1Cl 67218762 HMZDYGLXDOWLFY-UHFFFAOYSA-N 473.913 3.962 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67237489 YQTNDESTZBNXNC-UHFFFAOYSA-N 466.494 3.679 0 40 JHAB COc1ccc([C@H]2SCC(O)=Nc3ncn(-c4cccc(Cl)c4)c32)cc1OCC(N)=O 95475504 UHRHPSOGURSFDQ-HXUWFJFHSA-N 458.927 3.823 0 40 JHAB CS(=O)(=O)c1ccc(CN2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)cc1 96111793 MRDVNLWTROCWJU-URXFXBBRSA-N 462.571 3.659 0 40 JHAB biogenic,in-vitro COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 101268034 MGUWGZOJWYUPJC-VABKMULXSA-N 460.461 3.972 0 40 JHAB O=C1C[C@H](Sc2nc3ccccc3c3nc(-c4ccncc4)nn23)C(=O)N1c1ccccc1 101297916 PDIIGEOMVVLGCH-IBGZPJMESA-N 452.499 3.764 0 40 JHAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 103459895 COKPZRLPVOQTPL-VFMKGFAKSA-N 462.933 3.587 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1C 107558676 CAPRZDKQUQRCLU-UHFFFAOYSA-N 485.375 3.945 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 166052595 YQSQBLZTETZREU-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC 222541785 IPZRLMBFDDKWGD-JOCHJYFZSA-N 450.510 3.599 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 222859998 JVNAOQOOOKXPHM-ZDUSSCGKSA-N 469.763 3.653 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222977191 CDORWXQNHVTBLT-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223329031 YJTOKTBQRKNZDR-OAQYLSRUSA-N 494.057 3.828 0 40 JHAB COc1cc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c(OC)cc1Cl 223336279 OXOPWSZYXSUPTF-UHFFFAOYSA-N 482.986 3.722 0 40 JHAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 224754822 OQIXNGCFJLYNAT-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)s2)cc1 224826422 TUUYSDBVVCOQGP-UHFFFAOYSA-N 478.983 3.904 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 225385800 AGBGKLMUZILYFQ-XZOQPEGZSA-N 490.614 3.816 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225483171 IWBLXJWJVYKXFU-CVDCTZTESA-N 463.578 3.785 0 40 JHAB S=C(NCc1cccnc1)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225941169 FYWHIBDGZMTECR-UHFFFAOYSA-N 486.630 3.862 0 40 JHAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)OC(C)(C)C)CC3)n2)[nH]n1 257292389 QLGAXYLMPQPFDB-UHFFFAOYSA-N 484.649 3.630 0 40 JHAB CN(C)c1ncc(-c2ccc(OC(F)(F)F)cc2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1 257316249 VEUGOZXVSJFYQS-QGZVFWFLSA-N 474.487 3.711 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C2(C)CCN(CCc3ccccc3)CC2)CCN1C(C)=O 257330968 XQUVDAUREQEOPN-VWLOTQADSA-N 463.622 3.772 0 40 JHAB COCCOc1cc(CN(C)C[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OC 257331524 XTGLMUAGIQIHBK-KRWDZBQOSA-N 467.488 3.582 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](c2ccccc2)c2ccccc2C)Oc2ccccc21 260458011 KFJNTLMGQUHKNV-DNQXCXABSA-N 450.560 3.818 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(O)n4)c3)C2)cc1 260717713 PFXGVGCNQLCJQY-IBGZPJMESA-N 496.589 3.596 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260913936 GAIQMDVXJYREEN-YADHBBJMSA-N 487.666 3.728 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)c(C)c1 408674490 ZTFFKUAERKPQIW-VCZXHFHPSA-N 472.541 3.964 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3C2=O)s1 408691032 XUUCOIMNRWPDNG-UHFFFAOYSA-N 491.312 3.749 0 40 JHAB CC(=O)Oc1c(Br)cc(/C=c2/sc3nc4ccccc4n3c2=O)cc1Br 408765797 ZYWKNAMNJVHUIG-OVCLIPMQSA-N 494.164 3.907 0 40 JHAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1C 409059013 QJAIFXBSDJSIBZ-YVLHZVERSA-N 460.939 3.813 0 40 JHAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1 409060598 VCCUPYFHKWGBAJ-UHFFFAOYSA-N 477.797 3.697 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC 409061516 DXEKOPJJMIHWFO-QNFOJNSQSA-O 478.956 3.682 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)Nc1ccc2c(c1)OCCO2 409201094 VARXFQYEOMTGCY-RQZCQDPDSA-N 475.320 3.895 0 40 JHAB Cc1ccccc1-c1cc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n[nH]1 512354287 ZTYRLVYAMGPMCB-UHFFFAOYSA-N 470.459 3.697 0 40 JHAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCC[C@@H]1c1ccccc1Cl 616047060 GCEBLTAMLBUUFT-JOCHJYFZSA-N 478.014 3.549 0 40 JHAB O=C(Nn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O)[C@H]1CC(=O)N(c2ccccc2)C1 2087159638 BKJHOHHRUHVMLL-SFHVURJKSA-N 488.544 3.951 0 40 JHAB COc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1 645039 DFAXAMOBJKXAFS-QFIPXVFZSA-N 485.587 3.607 0 40 JHAB Cc1cccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@@H]2CCCO2)c1 890784 DSYFYWBHJDKKAB-IBGZPJMESA-N 451.548 3.943 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 2120905 HXHNOGNCTYDUDW-VLOXRPPESA-N 482.627 3.955 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)c3cccc(C)c3)cc2)cc1 2620799 DQWASNRQNPCFRS-UHFFFAOYSA-N 467.547 3.563 0 40 JHAB CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1CCOC 3212595 BLUONOJFWMJHIG-UHFFFAOYSA-N 452.536 3.721 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc3c(c2)OCCO3)nc1C 3279141 PITGGGFIQWJSDV-UHFFFAOYSA-N 496.541 3.790 0 40 JHAB CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc5ccccc45)CO[C@H]23)cc1 4235426 GTPBPLNQXSTPHU-OLKYXYMISA-N 475.501 3.947 0 40 JHAB biogenic,in-vitro O=C(COC(=O)c1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8826337 LDGRDWANKDBFBZ-UHFFFAOYSA-N 458.820 3.697 0 40 JHAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)cc2)c1 8924036 NSDNUHJJSKNHDF-HXUWFJFHSA-N 479.529 3.822 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)C1CCN(C(=O)c2ccco2)CC1 9095584 FAGDMKMKJVZLHQ-UHFFFAOYSA-N 486.572 3.733 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c1 9262892 WPTWYPNZTNORGN-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB Cc1ccc(NC(=O)CSc2nc(C)c(C)n2C2CCCC2)cc1S(=O)(=O)N1CCOCC1 9338027 UEABSTQEZRJWDC-UHFFFAOYSA-N 492.667 3.675 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccc(Cl)cc2)cc1 9360939 XEISAESBJXQIGZ-HXUWFJFHSA-N 488.009 3.906 0 40 JHAB Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1CCc1cccs1 9387939 JXEBVTSITVHWCM-UHFFFAOYSA-N 488.631 3.692 0 40 JHAB O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1)c1cccs1 9467504 SAIHTHRDUATUCX-UHFFFAOYSA-N 495.626 3.636 0 40 JHAB CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O 9632336 URXRMGCKUHOBSI-UHFFFAOYSA-N 468.579 3.624 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)ccc1C 9635348 IZHSNBXOZLDFKU-UHFFFAOYSA-N 492.557 3.926 0 40 JHAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9665228 WFCCAUJVFPNOFR-FQEVSTJZSA-N 469.632 3.696 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc1 9751129 CHPXMQJLAZVBDE-SFHVURJKSA-N 479.558 3.739 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(=O)NC3CCCCC3)nc2c1 10137619 FCTRZXYOPSYEID-UHFFFAOYSA-N 479.602 3.967 0 40 JHAB COc1cc(CCC2CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)cc(OC)c1 11248239 RQEXTMBQTZRJEK-UHFFFAOYSA-N 452.551 3.691 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(OC)c1 11337007 OAHDTFFFBIVVJD-QHCPKHFHSA-N 468.575 3.841 0 40 JHAB Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NC[C@@H]2CCCO2)cc1 11695903 YRERFXFVJVYXFO-SFHVURJKSA-N 471.604 3.605 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)N1CCCC1 12557661 PVBPDMXMNROPQY-QFIPXVFZSA-N 496.633 3.743 0 40 JHAB COc1ccc(-c2nc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cs2)cc1OC 12563489 AUNAJGDRVKAVHQ-UHFFFAOYSA-N 451.548 3.992 0 40 JHAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(-c2cn3ccsc3n2)cc1 12628612 IJANWKWUEMFPFV-UHFFFAOYSA-N 459.531 3.558 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1 12644784 YNBGKKDYQCSIES-CYFREDJKSA-N 498.649 3.970 0 40 JHAB COc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2cc(OC)ccc2OC)c1 12916559 YHSIDNDFFYHBDO-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12989933 SGEAMXNHLCCOQM-UHFFFAOYSA-N 457.379 3.929 0 40 JHAB O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1)Nc1ccccn1 13027519 UMMSDWXYQBKCMA-UHFFFAOYSA-N 454.546 3.807 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1 13040811 DWRREESVXMAUBJ-QGZVFWFLSA-N 452.511 3.577 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc([C@H](C)Oc4ccc(F)cc4)oc3=S)CC2)cc1 13070789 CBWPBAWUOPVZFU-KRWDZBQOSA-N 492.598 3.757 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500639 VGRAZILGWRWAMS-QHCPKHFHSA-N 466.586 3.528 0 40 JHAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506813 LERHIAUYTNPOQA-RUZDIDTESA-N 477.536 3.977 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(=O)N3Cc2ccc(C)cc2)cc1 13564777 IOMPJUOEZOVJJX-UHFFFAOYSA-N 465.531 3.680 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)c(OC)c1OC 13567355 HVLXZZCFXOWRJI-INIZCTEOSA-N 467.547 3.871 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)n1 13568106 KMLMKNHHLWDDOU-SNVBAGLBSA-N 485.422 3.936 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 14922779 TXQCVRVYKVUEOX-DHIUTWEWSA-N 498.576 3.509 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1 16428234 HEIYMJXWTHLKNU-UHFFFAOYSA-N 460.458 3.570 0 40 JHAB COc1ccc(-c2cc(C(=O)NC3CCCCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992836 OZZXWJULXLYOFV-IBGZPJMESA-N 482.606 3.837 0 40 JHAB CCCCN(C(=O)c1sc(-c2ccccc2)nc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O 17341612 XXBZFRZPOVDZGY-UHFFFAOYSA-N 455.584 3.798 0 40 JHAB CCN(CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1cccc(C)c1 17841278 SRKKTUCDHMOTOX-UHFFFAOYSA-N 469.651 3.527 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(F)c(C(F)(F)F)c1 20016437 BHZRXKKDAOLUMA-VIFPVBQESA-N 454.829 3.812 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(C)c1C 20193930 DQSRIRRLTCYSQA-UHFFFAOYSA-N 491.614 3.751 0 40 JHAB O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(Br)cc1 20577238 KWHSGKPONFKPRO-QHCPKHFHSA-N 497.370 3.610 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1F 20731765 IUHXBRPOAGIDGK-FPOVZHCZSA-N 456.905 3.644 0 40 JHAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1)S(=O)(=O)c1ccc(Cl)s1 22192215 RJHJHYIVPZVISB-UHFFFAOYSA-N 469.997 3.719 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(SC)cc1 22253148 IPLMTYLSMFKZNR-AWEZNQCLSA-N 452.598 3.703 0 40 JHAB C[C@H](C(=O)NCc1ccccc1Cl)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22915619 SEZNGWFYSBWIID-MRXNPFEDSA-N 482.934 3.620 0 40 JHAB 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481.512 3.697 0 40 JHAB CCS[C@H](C)c1noc(CN(C)C(=O)[C@]2(F)CCN(C(=O)OCc3ccccc3)C2)n1 1525794701 PFUGNYKTRTWEAR-VFNWGFHPSA-N 450.536 3.593 0 40 JHAB CCOC(=O)c1n[nH]c(-c2cccc(CNC(=O)N[C@@H]3c4cccc(F)c4CC[C@H]3C)c2)n1 1685174633 OAJDKTMTMZBPBY-VLIAUNLRSA-N 451.502 3.910 0 40 JHAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(C(=O)CN1CCc3ccccc3C1)CC2 2037949623 GLAREXXOQOAHNN-UHFFFAOYSA-N 489.660 3.917 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 2360101 GEEXJIYBFWBDSH-FXKZBUDASA-N 456.329 3.733 0 40 JHAB CCOC(=O)c1sc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)[nH]c(=O)c2c1C 2616853 XDNXQSCTIBHRRM-UHFFFAOYSA-N 459.528 3.697 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1Cl 2642090 NUUWCDXAKZECQD-UHFFFAOYSA-N 456.911 3.587 0 40 JHAB COC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 3271199 NJURPMDKXFKLRG-UHFFFAOYSA-N 473.554 3.889 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 3272005 WDQQBVZSIJMAPJ-QGZVFWFLSA-N 455.470 3.772 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 3419323 FCMKZEYHLHCROX-UHFFFAOYSA-N 459.351 3.804 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC 3430945 WDHPQUSCDACWRG-UHFFFAOYSA-N 452.463 3.961 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2C)c(OC)c1 3521300 BBSIUZDCPFJHQS-UHFFFAOYSA-N 487.505 3.992 0 40 JHAB COc1ccc2nc(NC(=O)COC(=O)[C@H](CC(C)C)NC(=O)c3ccccc3)sc2c1 3663069 YEAFXHXAJREQTI-SFHVURJKSA-N 455.536 3.631 0 40 JHAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 8430586 WPMZDOYTXIGUQZ-UHFFFAOYSA-N 496.629 3.516 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)n2)cc1 8708157 XCOWOBUEPDCEAJ-UHFFFAOYSA-N 456.574 3.982 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1OCC 8719278 QEXOZODURNOQES-MJGOQNOKSA-N 485.606 3.522 0 40 JHAB Cc1cccc(-c2nnc([C@H](C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)o2)c1 8720455 SSQBWKWILATZNQ-ZDUSSCGKSA-N 470.532 3.575 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1 8853399 VJJMFTQDDZDQLP-UHFFFAOYSA-N 455.605 3.802 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(N2CCCC2=O)c1 8860944 ZXSBYXNZVGATHY-UHFFFAOYSA-N 471.579 3.639 0 40 JHAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)cc2)cc1 8923267 LUNDKXYXXVODGA-NRFANRHFSA-N 457.482 3.993 0 40 JHAB COc1cc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc(OC)c1 8954824 GIPOBUZVHIYWLX-UHFFFAOYSA-N 467.532 3.933 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCCOc2ccccc2)n1C 9302488 XEVAHFDJYUFBJR-HXUWFJFHSA-N 454.552 3.842 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 9356139 JKQDGEGRTBMDOG-UHFFFAOYSA-N 457.596 3.952 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9367805 GNWOSHCNSOWVJU-UHFFFAOYSA-N 492.479 3.925 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cn(C3CC3)c3c(OC)c(F)c(F)cc3c2=O)CC1 9423294 ILLLWGNZFFEQMA-UHFFFAOYSA-N 469.488 3.594 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9595889 ZQIZWNWHJMLDLW-OAQYLSRUSA-N 495.649 3.733 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C12CC3CC(CC(C3)C1)C2 9631122 ZGSRNDUCMCYZRG-SELVFMLMSA-N 459.656 3.872 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9664789 PMZXWXIRFWPYSS-SFHVURJKSA-N 471.362 3.637 0 40 JHAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c1 9671180 ANZPAFODGNHTTD-UHFFFAOYSA-N 453.612 3.882 0 40 JHAB O=C(Nc1nc(-c2ccccn2)cs1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9671470 OGQGWAXPAUDONQ-RVDMUPIBSA-N 454.577 3.856 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 9702719 DUQKIPDZVLRTNZ-UHFFFAOYSA-N 450.491 3.810 0 40 JHAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)C1 9949001 SUZNXTKQNDJDMP-HOTGVXAUSA-N 451.614 3.599 0 40 JHAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 9953186 JNZPYMZKDRTWOK-KRWDZBQOSA-N 497.596 3.918 0 40 JHAB CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccsc23)CC1 9969983 AYINWYKYGWOIGT-UHFFFAOYSA-N 499.618 3.568 0 40 JHAB Cc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)cc1 10218222 LTKBGLFAXWBEHX-UHFFFAOYSA-N 463.600 3.893 0 40 JHAB CC1CCN(CCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 10540927 JMSJWUPIRIDAPY-UHFFFAOYSA-N 461.603 3.644 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCC2 11117596 RVHUGAOFKHFFFN-UHFFFAOYSA-N 480.583 3.592 0 40 JHAB O=C(CCC(=O)OCCc1ccccc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 12137167 QQKIKGHEZDHZCQ-UHFFFAOYSA-N 480.586 3.712 0 40 JHAB CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2cccs2)no1 12482138 ZHQLWOMSCYQVDX-SFTDATJTSA-N 452.624 3.843 0 40 JHAB biogenic,in-vitro Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)c1 12552197 DBIZNIHNVAIPIU-UHFFFAOYSA-N 451.548 3.781 0 40 JHAB COc1ccccc1C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12776831 HUSSDNWLFQQZRC-UHFFFAOYSA-N 474.561 3.713 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(I)c1 12780881 RUDAXHDBPFYMGN-UHFFFAOYSA-N 498.386 3.915 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 12909960 OTAJETVCZCWCIX-UHFFFAOYSA-N 481.908 3.728 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1cc(C)ccn1 13503685 XAEBUWWQJZQDTN-UHFFFAOYSA-N 492.551 3.996 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2CCC(C)C)N2CCN(c3ccccc3F)CC2)c1 13505384 DOXBBUJPYNLAFK-DEOSSOPVSA-N 468.577 3.787 0 40 JHAB Cc1ccc(S(=O)(=O)NC(=O)N(O)[C@H]2N(CCc3ccccc3F)C(=S)SC2(C)C)cc1 13739533 LHYPTVFULJQZDL-GOSISDBHSA-N 497.639 3.905 0 40 JHAB CC(C)c1cc(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(O)c(C(C)C)c1 14013846 VXQWZXRPTSDGOD-UHFFFAOYSA-N 458.580 3.842 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14237170 WNKBJVYKSRBGDX-KRWDZBQOSA-N 451.386 3.508 0 40 JHAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 14291875 RLBZNPXWLXXDFX-UHFFFAOYSA-N 478.876 3.641 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14928692 RRUSZTPNKREWLY-GFCCVEGCSA-N 481.949 3.754 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccccc1OC(C)C 16682328 MWFCXOXIJOGRIT-VLOXRPPESA-N 482.627 3.955 0 40 JHAB CCOC(=O)COc1ccccc1C1=C(C(=O)OC)C(C)=N[C@@H]2S/C(=C\c3cccs3)C(=O)N12 16682850 GRPQOUKSUVKQJQ-RKMMBKDRSA-N 498.582 3.949 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccccc3F)s2)C1=O 16694641 ULTQLODIOYMNLW-JOCHJYFZSA-N 485.566 3.765 0 40 JHAB CSc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 17972305 BUKZLUMPZRMPOQ-UHFFFAOYSA-N 458.649 3.957 0 40 JHAB C[C@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)NC(=O)NCc1ccccc1 18524803 AOQIVUVYKKFCDR-HNNXBMFYSA-N 451.504 3.572 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499643 OMEPKZYYLAQYNW-XMMPIXPASA-N 471.609 3.880 0 40 JHAB CCNc1nc(SCC(=O)NC(=O)Nc2ccccc2)nc2sc3c(c12)CCN(C)C3 19897404 PIQDHQOPOUCURD-UHFFFAOYSA-N 456.597 3.551 0 40 JHAB CCCC[C@]1(C(=O)OC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 20150801 YFKMWPLFZUWMLH-BOCITWAFSA-N 466.509 3.580 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)cc1C 20860960 PVVLJJYAJQKKTO-UHFFFAOYSA-N 463.968 3.604 0 40 JHAB C[C@]1(CSc2ccccc2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)NC(=O)NC1=O 25056479 NHGGQLIBWPUQEZ-RUZDIDTESA-N 490.589 3.614 0 40 JHAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 27989494 CKANIYLHILTGHG-INIZCTEOSA-N 494.338 3.524 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996203 WJYSWUAGCAMNDD-UHFFFAOYSA-N 490.467 3.784 0 40 JHAB O=C(C1CCN(c2cc(Oc3ccccc3)ncn2)CC1)N1CCN(c2ccccc2F)CC1 33311918 HBCYQJMWAAPHIW-UHFFFAOYSA-N 461.541 3.973 0 40 JHAB C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1 35395604 IMMQGQJNPGLLKD-ACCUITESSA-N 493.589 3.542 0 40 JHAB O=C(COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1ccc(Cl)cn1 39615612 PZCDBQJYQBYQAF-GOSISDBHSA-N 482.949 3.801 0 40 JHAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)C1 40388622 LSEYFDCQQXIBMS-GVXVVHGQSA-N 464.353 3.624 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)n1nc(-c2ccc(F)cc2)ccc1=O 44391921 VUURJXCKWFARDK-CQSZACIVSA-N 499.549 3.506 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1OC 57316317 ALECYJKPCUCETI-UHFFFAOYSA-N 484.622 3.525 0 40 JHAB COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3ccsc3c2=O)c1 57426137 CHIRRGZIAZAKGG-UHFFFAOYSA-N 451.573 3.923 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc(F)cc1F 57473106 ZOLYLZDQWOKZMZ-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB CCOCCCn1c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)nc2ccccc21 58355069 RKWFKQWRNHDSAY-UHFFFAOYSA-N 456.568 3.563 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1 91695210 YZMITKWWJCBEPO-UHFFFAOYSA-N 454.301 3.914 0 40 JHAB CCC[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 98063929 OWEQGUMTLGFTIY-QUCCMNQESA-N 484.549 3.528 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422388 CVLJCBJIGSVTKU-FAWUNYRSSA-N 480.536 3.971 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC[C@H](Cn3cnc4ccccc4c3=O)CC1)CC2 100794521 IKCKDSCDPDJOMD-KDURUIRLSA-N 461.562 3.805 0 40 JHAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 101148526 WUWXFDXVBMULET-SJLPKXTDSA-N 490.741 3.708 0 40 JHAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 102199862 VBFKBSAAMKINJD-WZGNDQMWSA-N 497.455 3.770 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103012753 DAQDCVBXSWKXIK-OZAHESQGSA-N 485.625 3.891 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513910 DESLUJLLHVJIQX-OLKYXYMISA-N 469.472 3.596 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCC[C@@H](C(=O)OCC)C2)sc2c1CC[C@H](C)C2 108929252 SBDAJXJFPZMLAY-ARFHVFGLSA-N 450.601 3.652 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 216479357 WCKZCLOBONBSTA-UHFFFAOYSA-N 450.582 3.609 0 40 JHAB COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218120917 CQYWBLJYLUSQRQ-DXIQSLLYSA-N 466.987 3.511 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222893858 KKGIWPNNAHIPDL-KRWDZBQOSA-N 467.541 3.534 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223418724 VWXQBVFWBWWOPF-NRFANRHFSA-N 491.629 3.622 0 40 JHAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)ccc1OC(C)C 223896072 KKSZWVJVIYIIBY-UHFFFAOYSA-N 496.998 3.718 0 40 JHAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)c1 224831835 YDMUYGZNFAXXPY-GOTSBHOMSA-N 475.578 3.597 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225581030 WSUMKMGGGAOCJD-LJQANCHMSA-N 491.629 3.657 0 40 JHAB CC(C)Sc1nnc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)s1 225632623 RVKHESPXVDHENI-UHFFFAOYSA-N 468.670 3.652 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@H](c2ccc(F)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 248376536 CVLJCBJIGSVTKU-ANAFOTAVSA-N 480.536 3.971 0 40 JHAB COc1ccccc1N1CCC(O)(CN2[C@@H](Cc3ccccc3F)C[C@H]3NC(=O)CCCC[C@@H]32)CC1 257263783 LRLHKICACQFZSD-CAOCKLPOSA-N 495.639 3.910 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1 257300281 RTSKGOTVUFMBLM-AREMUKBSSA-N 486.634 3.948 0 40 JHAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)c1 260828943 GDUGJEPSAJFFOK-LJQANCHMSA-N 496.585 3.848 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260953797 KEVDYBIMHYDNDX-GGAORHGYSA-N 487.666 3.792 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 261005602 SMESATONRAAERK-YADHBBJMSA-N 487.666 3.710 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc4ccccc34)C2)cc1OC 408554991 WCOSXSAWQKYGCY-GOSISDBHSA-N 454.548 3.896 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 408556917 KVZHYYYYKWTINE-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1 408612080 UEICANNXARBKEE-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB CCc1nnc(S/C(=C\c2cc(Cl)cc(I)c2O)C(=O)O)o1 408630705 BZSGSHKCCQZQRI-WTKPLQERSA-N 452.657 3.813 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c(C)cc1Br 408660292 NLMRENRNNAOBSP-INIZCTEOSA-N 459.340 3.909 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1I 409201590 MUVVGFJEFDACBI-AUWJEWJLSA-N 475.304 3.535 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1 409411617 XZIGJCNNASJCQJ-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C(=O)COc3ccccc3)C[C@H]21 514289788 OPYGTCHXBPBQFR-VWNXMTODSA-N 464.468 3.755 0 40 JHAB biogenic,in-vitro Cc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643558251 BIKJKUYDQDHDMZ-QFIPXVFZSA-N 486.012 3.834 0 40 JHAB CCN1CCN(Cc2ccc(OC)c(OCc3ccccn3)c2)CCOc2ccccc2CC1=O 643568757 CCHLYIZZCCPHGA-UHFFFAOYSA-N 475.589 3.955 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cccs1 631767 LFPUOKKXHRZVNH-KCPLEYNQSA-N 465.383 3.777 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)CC1 1326970 FLWWFBMFLKXWGZ-UHFFFAOYSA-N 494.646 3.667 0 40 JHAB COc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(OC)cc4OC)ncnc32)cc1 1346614 WPQSNAFBDUYZLT-UHFFFAOYSA-N 451.508 3.572 0 40 JHAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCc2ccccc2C1 2247470 XODCMPHTNZXQIW-UHFFFAOYSA-N 451.523 3.749 0 40 JHAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1 2249893 NEFYAARCHUQYRZ-UHFFFAOYSA-N 471.391 3.718 0 40 JHAB Cc1nn(C[C@H](C)c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c(C)c1Br 2804084 JHONVPFKBLDEAJ-LBPRGKRZSA-N 451.332 3.843 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3300451 KZAJCSSJNNNXKW-UHFFFAOYSA-N 461.499 3.845 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2)c1 3431645 KMUPLMOQFNARBM-QGZVFWFLSA-N 450.516 3.622 0 40 JHAB CC[C@@H](c1nnc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)N(C)C 3548460 QYXRZSCTGZNJPW-XLIONFOSSA-N 481.622 3.865 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)[C@@H]1COc2ccccc2O1 3555754 QWGGTFKQFQUVHW-PGLQMZEQSA-N 479.341 3.986 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C)C(=O)NCCC(C)C)n2)cc1 6279887 UUHAUDZRDFTNOI-HXUWFJFHSA-N 485.592 3.781 0 40 JHAB CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6346774 MRIOOEZWDVNOKW-UHFFFAOYSA-N 498.630 3.842 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cc3c(cc2Br)OCO3)C1=O)Nc1ccccc1F 8395853 IWZYVUJPDCYJNS-OMCISZLKSA-N 479.283 3.992 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 8586270 QCSSKBPCOAYSPD-GMAHTHKFSA-N 476.581 3.905 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1 8676993 JGLLOSYOCRBRQB-QHCPKHFHSA-N 480.590 3.685 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3Br)C2=O)cc1 8749786 QWQGDZIEUGTIQO-JOCHJYFZSA-N 474.355 3.648 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc(C(=O)NC)c1C 8824415 AORQNLDTEAZMKE-UHFFFAOYSA-N 489.604 3.581 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1C(=O)NC3(CCCCCC3)C1=O)CC2 8965795 WKPCARGOSHAZJG-VWLOTQADSA-N 491.588 3.823 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(-n2ccnc2)cc1 9200797 HWQNXXXKJOJZQU-LJQANCHMSA-N 452.580 3.928 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1c[nH]c(C(=O)N2CCCC2)c1 9253451 NQXYNYSMBVBKEU-LJQANCHMSA-N 483.569 3.802 0 40 JHAB O=c1/c(=C/c2cc(Br)ccc2O)sc2n1[C@@H](c1ccccc1)C(c1ccccc1)=NN=2 9310568 UGGQAGYREGGASL-PZHBDVNGSA-N 490.382 3.834 0 40 JHAB Cc1ccccc1Nc1nnc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)s1 9368505 ZVFRYCCZVDPRLX-SFHVURJKSA-N 488.660 3.898 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1 9390899 VDZKRZDBOPSMGC-UHFFFAOYSA-N 468.623 3.814 0 40 JHAB COc1ccc(C)cc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 9425403 DEXIDMKXDMSBQC-UHFFFAOYSA-N 460.486 3.715 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C(C)(C)C)cc1OC 9465838 NSFYWLPODPQIRL-MRXNPFEDSA-N 486.623 3.977 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCc5ccccc54)s3)CC2=O)c1 9517902 LGPSVLMCGFMUFS-KRWDZBQOSA-N 493.614 3.520 0 40 JHAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9545897 ZQDGWIAQKPCESK-DEOSSOPVSA-N 484.394 3.697 0 40 JHAB C[C@H](NC(=O)CSc1nnc(NC[C@H]2CCCO2)s1)c1ccc(Br)cc1 9548607 PHBSBZAEAZNSND-SMDDNHRTSA-N 457.419 3.861 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 9606130 WUCCQFIGMXWHDR-UHFFFAOYSA-N 463.559 3.587 0 40 JHAB CCn1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)c2ccc(C)nc21 9613990 XIDPSGQKLLEREF-UHFFFAOYSA-N 468.579 3.542 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1 9634990 JMWDXXOSMKWBPS-QGZVFWFLSA-N 460.486 3.744 0 40 JHAB CC1=NN(Cc2ccccc2C)c2nc3c(c(=O)n(Cc4ccccc4C)c(=O)n3C)n2[C@H]1C 9707519 AYHDVZJPYOKAKU-IBGZPJMESA-N 456.550 3.519 0 40 JHAB CCc1cccc2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12 9707953 IFFHWXRGBAQMDV-UHFFFAOYSA-N 463.600 3.756 0 40 JHAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccco1 9731023 SFNBNXGWWACLHY-UHFFFAOYSA-N 467.473 3.661 0 40 JHAB COc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)O 9974065 KWNOHTMQRVSLKH-XZOQPEGZSA-N 491.496 3.786 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NCCOc2ccccc2)c1 10025126 BPCXGMSSJWLVFB-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1Cl 10336057 CNRKGBWQZNDABE-LLVKDONJSA-N 477.366 3.812 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c(C)n1Cc1ccc(F)cc1 10695763 IVQPDJKRFCBCRX-DXPJPUQTSA-N 483.540 3.519 0 40 JHAB Cc1cccc(C(=O)Nc2ccccc2C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 11002944 KLVANBWYOZFGJH-UHFFFAOYSA-N 495.576 3.923 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1 11758805 UPDQYAIPBGKUIZ-UHFFFAOYSA-N 468.531 3.934 0 40 JHAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12605688 YGQLUXGDMKAIJM-UHFFFAOYSA-N 488.635 3.605 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1 12694375 VBWVGKZCIBFPAI-UHFFFAOYSA-N 480.634 3.933 0 40 JHAB CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 12756357 ILVLLMSZOGLXEY-OAQYLSRUSA-N 460.621 3.887 0 40 JHAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)c(OC)c1 12783916 DSYBRGYUCXHWDC-UHFFFAOYSA-N 462.568 3.918 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCC3)CC2)cc1 12816000 SHESVKNRCLSGQY-UHFFFAOYSA-N 490.025 3.690 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1OC 12855265 DXPSCEMRGBNSDC-GOSISDBHSA-N 490.622 3.590 0 40 JHAB O=C(CN1CCC[C@H](C(=O)Nc2ccccc2)C1)Nc1cccc(I)c1 12975603 RPHHJPMAKZLQHB-HNNXBMFYSA-N 463.319 3.580 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc(F)cc1Cl 13097905 HSTBNHDYXYILAE-UHFFFAOYSA-N 483.732 3.636 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc4nccnc4c3)C2)cc1 13720850 SRBDWLZRSPOUPO-OAQYLSRUSA-N 461.503 3.586 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13748699 MGSRZZZNMSSJNF-GPXNEJASSA-N 488.496 3.762 0 40 JHAB COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1O 13882151 ARVRHBGUJIGLGX-GOOXQAOHSA-N 497.576 3.588 0 40 JHAB Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCCCC1 14083727 WDAGRZDQBDCBRK-UHFFFAOYSA-N 486.590 3.933 0 40 JHAB NC(=O)CSc1ccccc1NC(=O)COc1ccc(Br)cc1Br 14095608 FWPASCZAIPXAOK-UHFFFAOYSA-N 474.174 3.807 0 40 JHAB Clc1cc2c(cc1Cn1nnc(-c3cccc(-n4cc(Br)cn4)c3)n1)OCO2 15081715 RACAKXLVAGJYSO-UHFFFAOYSA-N 459.691 3.719 0 40 JHAB COc1cccc(CNC(=O)Cn2nc3c4cc(F)ccc4n(Cc4ccc(F)cc4)cc-3c2=O)c1 15722165 SFIAAINIYGAJSJ-UHFFFAOYSA-N 488.494 3.954 0 40 JHAB O=C(c1cc(F)c(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15820318 VNIJXSXIFBRYMP-UHFFFAOYSA-N 453.269 3.557 0 40 JHAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N(C)C4CCN(C)CC4)cc3)coc2c1 16045885 LYUQMVVZBPBGTO-UHFFFAOYSA-N 455.580 3.637 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 17270140 BAXGILSDFYSOAS-UHFFFAOYSA-N 472.636 3.679 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 19929913 ZGZDFWRTQOZCDW-UHFFFAOYSA-N 462.568 3.610 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20213945 JHFRIGOOTJWOHC-QFIPXVFZSA-N 489.403 3.987 0 40 JHAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)Cn3cnc4c(cnn4C)c3=O)nc2c1C 21391973 XGOZFTUMLLMXSW-UHFFFAOYSA-N 458.547 3.590 0 40 JHAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1 22384589 KGOUOBAXSPXAJK-UHFFFAOYSA-N 489.912 3.887 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 22428652 BGJJJFTZLPFOPM-UHFFFAOYSA-N 468.575 3.994 0 40 JHAB Cc1ccccc1[C@@H](OC[C@H](O)CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 22933886 RQVMTNHOAKTURR-GIGWZHCTSA-N 498.627 3.516 0 40 JHAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC(c2ccccc2)c2ccccc2)C1=O 23955828 ZJOLALJETRJHEL-GDLZYMKVSA-N 499.567 3.607 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)C3CCC(C(=O)Nc4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)cc2NC1=O 24390223 FJFFRGQVUUWSIE-PJPHBNEVSA-N 492.532 3.509 0 40 JHAB CCn1c(=O)c(C)nc2cc(C(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)ccc21 25018201 DXBPGKLFUMDNET-UHFFFAOYSA-N 470.485 3.958 0 40 JHAB CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2ccsc2c1=O 27829044 KAARVZAUDAAVGJ-INIZCTEOSA-N 457.577 3.705 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1nnc(COc2ccc(F)cc2)o1 32858266 ZEBOSSSLMODWLP-UHFFFAOYSA-N 453.499 3.724 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1Cl 32925011 ZWGUCMGDFBRXQW-CHWSQXEVSA-N 480.348 3.507 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2c(C)nn(CC(C)C)c2s1 33000634 KNKIXGDGIYCAQX-UHFFFAOYSA-N 456.568 3.934 0 40 JHAB COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1OC 35372900 GJBXWTHCAPIBCN-UHFFFAOYSA-N 452.580 3.699 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)c1ccc2c(c1)OCCO2 36685849 GKLIEADLAFKQNX-UHFFFAOYSA-N 478.530 3.757 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3cc(C)cc(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41156988 NGCGAUUASGWQEI-LJQANCHMSA-N 469.563 3.553 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1C(N)=O 48300307 VUSIEXDIXRULIE-UHFFFAOYSA-N 458.559 3.657 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)cc1 64590635 IXFJWFUNPWJXBD-UHFFFAOYSA-N 451.533 3.786 0 40 JHAB CCOC(=O)[C@H](CSC(=O)[C@H](C)c1ccc(CC(C)C)cc1)NC(=O)C(C)(C)CO[N+](=O)[O-] 68605238 PISRPOXOSQXLIT-APWZRJJASA-N 482.599 3.531 0 40 JHAB CCOc1ccc([C@@H](NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)c2ccccc2)cc1 71826938 DLZJZIGXTWSKGD-RRPNLBNLSA-N 483.568 3.767 0 40 JHAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc(N2CCc3sccc3C2)cc1 72278445 FJLFJRCGSYEUKC-VCOUNFBDSA-N 456.637 3.975 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)NCc1ccncc1)CC2 80358018 RGTCRTIQCQTPPU-NSYGIPOTSA-N 492.551 3.600 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)cc1 89639164 BUWOUZLNRXJWFW-UHFFFAOYSA-N 452.941 3.956 0 40 JHAB O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Cl)cc1 100749210 FDJGPBBZRXGNHB-UFRCIXKBSA-N 461.901 3.937 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)cc2)CC1 222869552 UOAIKBHDANIQBI-UHFFFAOYSA-N 472.607 3.929 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1C1CCCC1 223136840 PJYGOVZOSNOBQU-RPWUZVMVSA-N 453.656 3.920 0 40 JHAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223413438 LEUBXYDTUMGSAN-GOTSBHOMSA-N 459.579 3.584 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223670084 TVBAIZXJDCRMHC-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1 224501546 IYQJAVZXHYTFAK-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224637385 KHUBQMDYQYGOSW-IBGZPJMESA-N 494.057 3.828 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224663372 OOMRVDHOOHXTPN-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1 224755296 JSDHGTPBUGRFNK-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225004320 XALKRQOLOJNHLB-UHFFFAOYSA-N 487.346 3.685 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)s1)c1ccccc1 225284194 XTJPPSSSZGXFJS-UHFFFAOYSA-N 485.591 3.607 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225502306 KEVDYBIMHYDNDX-FYYLOGMGSA-N 487.666 3.792 0 40 JHAB Cc1cc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)ccc1N1CCCC1=O 225622794 GKRXYXGYCXWGDI-UHFFFAOYSA-N 457.596 3.924 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)c4ccccc4OCC(=O)O)CC[C@H]3O[C@@H]21 257287034 POFDXKAUFYVOKJ-PPUAZLSFSA-N 481.545 3.938 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261017184 HVHBVSOWXYHJNW-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)CC1 408546084 CCPDEUNFHWOJAV-UHFFFAOYSA-N 479.986 3.672 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)CC1=O 408667944 QPBCTXITSNJTPP-YHBROIRLSA-N 490.556 3.969 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)CC1=O 408673465 WXCHFBTYAGYERU-LVOPCWDJSA-N 460.530 3.879 0 40 JHAB CCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)cc1 408920865 QBNIVMYDCZRPCC-UHFFFAOYSA-N 450.626 3.929 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 408926460 YBYOWSMQPXAKAN-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1O[C@H](C)C(=O)O 409021057 XIHMNGKYZAJKQX-UWOKGBPVSA-N 484.530 3.839 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(O)c(Cl)c3)c2=O)=N1 409044075 GMPSTHCLWQRVFD-XGHXRCDJSA-N 489.380 3.811 0 40 JHAB CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409096318 KNOWPTXTVIAVFQ-GZTJUZNOSA-N 458.312 3.688 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 409326551 LVQQKOCLCVVTEA-UHFFFAOYSA-N 495.601 3.977 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1 409353843 SPFHDGYUMYVOET-UHFFFAOYSA-N 478.405 3.943 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)c1cc(C)cc(C)c1 409390682 LCQUXZVYDPOIIS-UHFFFAOYSA-N 453.564 3.527 0 40 JHAB CCCCN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(NC(C)=O)CC2)C1 585284579 GAIAAXCYYBXLOQ-SANMLTNESA-N 494.076 3.724 0 40 JHAB Cc1nn(C)c2ncc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4)ccc3Cl)cc12 1540669997 REDSATCCVVALIW-UHFFFAOYSA-N 455.927 3.983 0 40 JHAB COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1OC 918733 CMFGZVUHYQVSTL-UHFFFAOYSA-N 472.494 3.669 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 1365703 SJPMJEFOOPSVQC-HXUWFJFHSA-N 463.456 3.891 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3ccc(Br)cc3)o2)c1)N1CCOCC1 3420699 ZNMGZGWAFYNERF-UHFFFAOYSA-N 496.408 3.812 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1 8933984 BPVPXDHLSXYKSL-UHFFFAOYSA-N 462.593 3.625 0 40 JHAB O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)N1CCN(c2ncccn2)CC1 8992193 QSFVOXBCRVYNIB-UHFFFAOYSA-N 476.920 3.631 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H]1C[C@@H](C)OC1=O)n2-c1ccccc1OC 9198939 BMDWGKKFJZISIQ-QVKFZJNVSA-N 489.619 3.861 0 40 JHAB CCn1c(C)cc(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1C 9219930 ROYVKYNVVHRSBF-UHFFFAOYSA-N 473.577 3.844 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 9260487 FDKXBMTVGDHZOJ-VAWYXSNFSA-N 471.970 3.538 0 40 JHAB O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)c1)N1CCOCC1 9281600 OPLZXEYFFZYCPI-RFBIWTDZSA-N 492.626 3.913 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccccc1Cl 9348244 KRWJPBPBVKBLBZ-ZMUHTPIZSA-N 489.380 3.811 0 40 JHAB CC(C)C[C@H](C(=O)Nc1ccc(N2CCOCC2)c2ccncc12)N1C(=O)c2ccccc2C1=O 9377906 AXVYARKWCHHNFT-XMMPIXPASA-N 472.545 3.721 0 40 JHAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccccc1Cl 9390751 CTEGGMZHNARWSQ-AWEZNQCLSA-N 474.970 3.903 0 40 JHAB O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(Br)cc1Br 9403744 SZRGKVMCHUAXRA-UHFFFAOYSA-N 467.117 3.743 0 40 JHAB COc1cc2c(=O)n(-c3ccc(Cl)cc3)c(=O)n(CC(=O)c3ccccc3)c2cc1OC 9410588 LJJADIUGYJLAGO-UHFFFAOYSA-N 450.878 3.706 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)c4ccc(OCc5cscn5)cc4)CC3)[nH]c(=O)c2c1C 9503442 XAORYVRQTCKIBJ-UHFFFAOYSA-N 495.630 3.595 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c(c2=O)SCC3)cc1OC 9603040 TURIUFKGTSJHDJ-UHFFFAOYSA-N 469.588 3.937 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cc(C(F)(F)F)ccc1Cl 9633905 JDEJTZPZZNBHCE-OAHLLOKOSA-N 468.859 3.932 0 40 JHAB O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 9634768 QUUBTMBVJIELAJ-ACCUITESSA-N 467.528 3.754 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)Nc2ccc3[nH]ncc3c2)c1 9715187 IQXQTTSCGJLQEV-UHFFFAOYSA-N 464.503 3.777 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc(=O)n(CCN(CC)CC)c3c2CCCC3)cc1 9746994 LBNZDRJOGAUHNM-UHFFFAOYSA-N 458.628 3.593 0 40 JHAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC(C(=O)N2CCCCCC2)CC1 9863888 QKKCCGDUXJMGPH-UHFFFAOYSA-N 472.589 3.700 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnnn1-c1cc(C)ccc1OC 9883042 TWZMRDQPAPEADQ-UHFFFAOYSA-N 497.499 3.754 0 40 JHAB CCn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccc(Br)cc2c1=O 9989039 HIRGQYKDXFIXKL-UHFFFAOYSA-N 450.333 3.727 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 10024782 QTFPYWGHNPEWEG-NIYFSFCBSA-N 476.602 3.946 0 40 JHAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)Cn3c(C)cc(C)nc3=O)cc12 10384364 OGJOPQRBZBDSQH-JOCHJYFZSA-N 489.572 3.788 0 40 JHAB O=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1ccc2ccccc2c1 11666009 IRWSGAMTJHMTAM-UHFFFAOYSA-N 495.562 3.875 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 12489765 QCOXSHBCCKEPSM-XUZZJYLKSA-N 495.576 3.687 0 40 JHAB Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 12507884 IXZDDNPQAVFGLF-UHFFFAOYSA-N 461.613 3.832 0 40 JHAB COc1cc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc(OC)c1 12694921 NIFWHMYRLDEQMM-MHZLTWQESA-N 471.513 3.822 0 40 JHAB CCN(CC)C(=O)[C@H](OC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 12803952 ODYMHCFNQBOWDF-HSZRJFAPSA-N 472.607 3.936 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1cccc(I)c1 12806389 HPDZETQLABXITK-UHFFFAOYSA-N 480.327 3.752 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)NC(=O)CO2 12852567 RNGKEUXNXPVISO-SFHVURJKSA-N 455.580 3.805 0 40 JHAB CC(C)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 12927393 WTMHIWINBTVQMV-JOCHJYFZSA-N 466.987 3.635 0 40 JHAB CC(=O)c1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc1 12989614 LMUWBWUTGBPAJN-MRXNPFEDSA-N 456.564 3.708 0 40 JHAB Cc1nn(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)nn2)c(C)c1C 13010113 IWYHXQYVQYMQQP-UHFFFAOYSA-N 492.561 3.903 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 13146204 JCWCLNNTGLTZPI-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB O=C(CCC(=O)N(C[C@H]1CCCO1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)Nc1ccccn1 13501486 YLNUNSDFZWZAIS-ATIYNZHBSA-N 496.583 3.747 0 40 JHAB Cn1c(SCc2cccc(Cl)c2)nc(=O)c2c1NC(=O)C[C@@H]2c1ccc2c(c1)OCO2 13567503 XDNAKLKRWQUMDO-OAHLLOKOSA-N 455.923 3.929 0 40 JHAB CC[C@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccccc1)S(C)(=O)=O 13711493 UCNXQBXJVNWUBV-MRXNPFEDSA-N 450.582 3.597 0 40 JHAB COc1cccc(C(=O)NN2C(=O)Cc3cc(OC)c(OC)cc3[C@H]2c2ccc(OC)c(OC)c2)c1 13944107 YVNGRTVYTFVLLN-AREMUKBSSA-N 492.528 3.549 0 40 JHAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 14022539 NHZAWOGTWQMXGQ-OAQYLSRUSA-N 454.552 3.999 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COn2nnc3ccc(Cl)cc32)cc1OC 14352224 VWFASRVYIKXRPH-SFHVURJKSA-N 497.964 3.970 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)ccc1Cl 14396663 QQKNZUMYPQLNJP-UHFFFAOYSA-N 480.970 3.808 0 40 JHAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1 15882171 ZZOFVXSQZWGRQM-UHFFFAOYSA-N 468.579 3.960 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC 20015414 WKIPHWVECPFTJR-CYBMUJFWSA-N 475.394 3.650 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O 20109422 ATNUSOJQNQAFBF-HSZRJFAPSA-N 490.608 3.940 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1Cl 20481760 LXWTXSHXSYNMQD-UHFFFAOYSA-N 475.350 3.583 0 40 JHAB CCCOc1c(Br)cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc1OC 21603051 AQCOBWHFUWDZMD-JTQLQIEISA-N 485.356 3.591 0 40 JHAB CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C1CCCCC1 21733676 GRWIHHCYWJTFJO-UHFFFAOYSA-N 491.437 3.728 0 40 JHAB COc1cccc(N2CCN(C(=O)c3ccc4c(O)nc5c(-c6ccccc6)nnn5c4c3)CC2)c1 21867055 MLIWMKWJECYWKB-UHFFFAOYSA-N 480.528 3.621 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 22052686 VXMOSAIXJLMRBW-FQEVSTJZSA-N 458.580 3.673 0 40 JHAB in-vitro Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccc(Cn5cc(Cl)cn5)cc4)nc13)O2 22819639 PUFXQEMBBIMPSB-LJQANCHMSA-N 498.938 3.740 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)c4cc5c(C)nn(CC(C)C)c5s4)CC3)[nH]c(=O)c2c1C 23968470 JVGKXCCDFJORKP-UHFFFAOYSA-N 498.678 3.935 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2c1C 23968762 VGEYYDLHTAWFLX-UHFFFAOYSA-N 478.622 3.625 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(C2CC2)n1CCC(N)=O 25143874 SKSYQZZJYXWKPS-UHFFFAOYSA-N 473.986 3.695 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCC(=O)c3ccc4c(c3)CCCC4)CC2)cc1OC 25203083 BGCGPCKCNGFECP-UHFFFAOYSA-N 450.579 3.890 0 40 JHAB CC(=O)c1cc(F)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(C)cc2)ncc1Cl 32624195 BFOXZZUGIVNATQ-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB COc1ccc(-c2nc(CSc3nnc(CCC(N)=O)n3CC(C)C)cs2)cc1OC 32739694 ZVRKVKHBNPSHKX-UHFFFAOYSA-N 461.613 3.785 0 40 JHAB CCN(CC)C(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C1 32913282 NRNVOQWUCNTITL-LJQANCHMSA-N 454.537 3.523 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC[C@H](C(N)=O)C2)cc1 35414058 WTEJSSCINYOOLW-OZXSUGGESA-N 470.573 3.723 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccccc5F)CC4)nc3s2)cc1 41077529 FCHZNWVSFBPSTM-UHFFFAOYSA-N 478.553 3.615 0 40 JHAB COc1ccccc1CNC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 46007406 DFDDAJAYYLTARN-UHFFFAOYSA-N 487.375 3.950 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(F)cc3)c2)c2c(c1=O)CCCC2 46027816 ZWJDGZIXNUMKCK-UHFFFAOYSA-N 457.527 3.758 0 40 JHAB O=C(Nc1cc(-c2c(F)cccc2F)[nH]n1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 57265407 FGAJVDTYCVDWAV-CYBMUJFWSA-N 496.923 3.718 0 40 JHAB Cc1cccc(N(CCC(N)=O)C(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)c1 58177631 MBVQHMVEUKGGAA-UHFFFAOYSA-N 469.538 3.766 0 40 JHAB Cc1ccc(C(=O)N2CCN(C(=O)N[C@@H](CN3CCCCCC3=O)c3ccccc3)CC2)cc1F 58202240 RKWYWCPBHPAQIB-DEOSSOPVSA-N 480.584 3.745 0 40 JHAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@@H]4c2cnn3cccnc23)cc1 95475920 SJTAGZJPBRSWJZ-MRXNPFEDSA-N 469.453 3.961 0 40 JHAB CN(Cc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C1CCCCC1 96319189 KRCZILFRRWDXDX-UHFFFAOYSA-N 465.641 3.502 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 100395394 PSVROQUSGWSVJL-GTDBDLECSA-N 458.358 3.611 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4OCC(=O)O)[C@H]3C2=O)c(C)c1 102762618 IVMLNIBWUHXTQG-UBFVSLLYSA-N 472.497 3.818 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C[C@@H](Sc4cccc(N)c4)C3=O)cc2)cc1 113513013 UNFYTXQFJRJGMM-HSZRJFAPSA-N 490.537 3.741 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1)c1ccc(Cl)cc1Cl 223060870 QQQKQRUMVLJEBB-UHFFFAOYSA-N 455.348 3.849 0 40 JHAB CS(=O)(=O)N(CC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21)Cc1ccccc1F 223225028 MHDABBJCXAAWEU-OAQYLSRUSA-N 460.571 3.930 0 40 JHAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223244412 WMHWEKXBPCTTGL-VXKWHMMOSA-N 494.573 3.662 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 223676710 LFEXDWMHOWFUJW-INIZCTEOSA-N 480.346 3.532 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223882285 HDEQRVJXDMFZGC-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB COc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 224107015 IMCPFMJETWEHTQ-UHFFFAOYSA-N 466.987 3.722 0 40 JHAB Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 224108222 NUWIMHLYAXHLRB-UHFFFAOYSA-N 450.988 3.878 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224145320 WXMMYFCUMOGAPT-XMMPIXPASA-N 475.589 3.929 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1OC 224505492 XKTWLYOECKYTIZ-RUZDIDTESA-N 496.585 3.593 0 40 JHAB Cc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3)s1)CC(C)(C)O2 224645093 XXMNSHPFGLOZCE-MRXNPFEDSA-N 458.565 3.680 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224770811 AAKXUUIEMPQDAA-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CCOc1ccc(C(=O)NCc2ccc(OC)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224810034 ZGJGUJSPBSRMCR-UHFFFAOYSA-N 468.575 3.845 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224874557 ZAHNWHDYWMKZST-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)cc1 224993785 XLRMXFZXHFILRO-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(F)cc2)cc1 225030763 JYLYCZUKZIBBBM-UHFFFAOYSA-N 485.562 3.882 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 225310710 QPJQBQOONFMOQU-SFHVURJKSA-N 450.582 3.956 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 225863619 OKLANEOYPXUKTK-UHFFFAOYSA-N 453.004 3.638 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOc3ccccc32)c1 225939187 KUVYPTGLUWXWPK-UHFFFAOYSA-N 464.587 3.962 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 226044718 OADMGJPUEBCMPF-UHFFFAOYSA-N 491.013 3.526 0 40 JHAB CC(C)c1ccccc1NC(=O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 252481759 CRJMOAXWJUIFMT-UHFFFAOYSA-N 484.600 3.816 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 408613545 VLSKNLIEOFXGHK-UHFFFAOYSA-N 459.351 3.570 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)CC1=O 408639087 FDWAGFXATKHGQY-IOHSOXBYSA-N 472.541 3.737 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408639633 GJPSNOOVRINXQS-YSWUJHBYSA-N 476.504 3.628 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2CC)CC1=O 408652832 DAKJIKVPAYYUBM-MRXNPFEDSA-N 489.366 3.945 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(NC(C)=O)c2)C1 408701546 ZNOALHDJUYDZHH-IBGZPJMESA-N 473.595 3.816 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408770927 BCDVLNYAQZCYEY-CNSVBDKNSA-N 468.575 3.659 0 40 JHAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OC)c(C)c1OC 409059025 ODXITWGWAZSHBX-BOPFTXTBSA-N 460.939 3.813 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409061535 FDEHQPVYUAUMBL-NZUUJOLLSA-O 466.920 3.894 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409127494 MWGGJZGFCXGKLZ-QGZVFWFLSA-N 458.613 3.921 0 40 JHAB CC(C)OCCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 409268807 ATPZTEJXQCZPCW-UHFFFAOYSA-N 469.401 3.576 0 40 JHAB O=C(CCNc1ncnc2ccccc12)N1CCC[C@@H](c2ccc(-c3noc(C(F)(F)F)n3)cn2)C1 585266801 PHCASUUCSCXMRY-MRXNPFEDSA-N 497.481 4.302 0 40 JHAB COCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570662 NHXWDKCTSMDZNS-UHFFFAOYSA-N 451.611 3.944 0 40 JHAB C[C@@H](Sc1nc(CC(=O)Nc2nnc([C@H]3CCCc4ccccc43)s2)cs1)C(N)=O 1515688499 QVSRBPXVTXMDAV-ABAIWWIYSA-N 459.622 3.610 0 40 JHAB COc1ccc([C@@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)C(C)C)cc1OC 1547138288 FRQODKIMHXALEN-QFIPXVFZSA-N 459.539 3.623 0 40 JHAB biogenic O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363547 YDHXYMFLSDHGCI-OAHLLOKOSA-N 461.927 3.730 0 40 JHAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1 1442538 HTCQXXYXWPGXMY-OAQYLSRUSA-N 464.522 3.760 0 40 JHAB COc1ccc2c(c1)CCc1c-2nc(N)nc1-c1nc(N)nc2c1CCc1cc(OC)ccc1-2 1588440 XSKYEWFHFUJEHN-UHFFFAOYSA-N 452.518 3.646 0 40 JHAB COc1cc(C2OCC3(CCCC4(COC(c5ccc(O)c(OC)c5)OC4)C3=O)CO2)ccc1O 3165838 FGUQPUGSPUPDFS-UHFFFAOYSA-N 486.517 3.632 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cccc(C)c1 3220880 JPVAAANXENHYLL-UHFFFAOYSA-N 480.542 3.551 0 40 JHAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 3261183 XLLJHKYGJXLJTH-INIZCTEOSA-N 464.305 3.581 0 40 JHAB aggregator CN1CCC(N(C)Cn2nc([C@@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1 3282243 FSAWNSHZTKGQLQ-QFIPXVFZSA-N 451.596 3.899 0 40 JHAB Cc1c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)oc2ccc(Br)cc12 3287800 JRVSUZNXYFSQJK-UHFFFAOYSA-N 477.336 3.948 0 40 JHAB COc1cccc(-c2cc3ccccn3c2C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 3306052 OABPYZOBQFUJMD-UHFFFAOYSA-N 476.554 3.867 0 40 JHAB COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC(=O)Nc1ccc(F)cc1 3343160 HNBRZLUTEBMORN-UHFFFAOYSA-N 452.438 3.875 0 40 JHAB O=C(COC(=O)c1ccccc1I)Nc1ccc(Br)cc1F 3349673 QLHQLRAFIOPINX-UHFFFAOYSA-N 478.055 3.988 0 40 JHAB O=C(/C=C/c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3411035 PPIJLDRDTFIRLR-BQYQJAHWSA-N 458.889 3.905 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(C)c1C 6631686 XOZSMRCZGARFPM-SFHVURJKSA-N 452.559 3.585 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 8430347 UVOGPSXDTUWKME-UHFFFAOYSA-N 488.949 3.954 0 40 JHAB COc1ccc(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1S(=O)(=O)N1CCOCC1 8733795 RUKZHGXDTLOSMU-UHFFFAOYSA-N 493.541 3.777 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2F)c1 8862024 PMINCGFPCKDFDK-UHFFFAOYSA-N 497.577 3.962 0 40 JHAB Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 8862164 PKXVNJPXTRYMCJ-UHFFFAOYSA-N 466.592 3.618 0 40 JHAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)cc1 9013044 NMEYYUDUVMUDBF-UHFFFAOYSA-N 486.359 3.802 0 40 JHAB O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 9056374 KEABTEVMQXDXCK-QFIPXVFZSA-N 467.518 3.656 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cn1nc(Nc2ccccc2F)sc1=S 9127321 YKPYYYKQLHZKBQ-UHFFFAOYSA-N 488.614 3.921 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1C 9158788 SFDWCCXWAKXQEI-UHFFFAOYSA-N 467.932 3.896 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCCC1 9245263 IROMXHKWALHZBD-INIZCTEOSA-N 470.547 3.698 0 40 JHAB CC(C)[C@H](NC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccccc2[nH]1 9255043 WWNVTYVEPULXQK-IBGZPJMESA-N 452.939 3.537 0 40 JHAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O 9501372 XFXSSTSGBVNQJU-SPLOXXLWSA-N 454.533 3.548 0 40 JHAB C[C@@H]1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1 9519244 INNYLYOITCMYLW-QGZVFWFLSA-N 463.969 3.971 0 40 JHAB CN(c1ccc(-c2csc(NC(=O)CCCn3c(=O)oc4ccccc43)n2)cc1)S(C)(=O)=O 9594268 CXIURMVFDAMUFP-UHFFFAOYSA-N 486.575 3.533 0 40 JHAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 9866956 MDCZCWCCJZVLQL-UHFFFAOYSA-N 467.522 3.683 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccc(Cl)cc1)c1ccc(C)cc12 9925802 RLBRFEAFAZNISX-QHCPKHFHSA-N 486.981 3.619 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 9947116 ZKTWUNAIJAHBIL-XLIONFOSSA-N 461.591 3.880 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nc(C2CC2)n[nH]1 11474221 QLDUBMAWDAOWFE-UHFFFAOYSA-N 453.524 3.682 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 11914013 BQAONCNLJOFLSA-FDDCHVKYSA-N 487.961 3.956 0 40 JHAB COc1ccc(CNC(=O)CN2C(=O)N(c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1 12414848 XSCHPRMTDGTENE-UHFFFAOYSA-N 479.558 3.764 0 40 JHAB O=C(OCCOc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12521429 WYYFFSAGHLIONI-UHFFFAOYSA-N 487.921 3.546 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(Cl)cccc1Cl 12550818 XOOFZKZQRAKVLT-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N1CCN(c2ccccc2O)CC1 12563738 KXKVIOOIMSAWJP-SFHVURJKSA-N 451.470 3.563 0 40 JHAB COc1ccc(CCNC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1 12571774 FRQLAXMACKBLPQ-UHFFFAOYSA-N 452.370 3.760 0 40 JHAB C[C@@H](CNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)c1nc2ccccc2n1C(F)F 12601219 PKRPSTDCLFLVRM-UONOGXRCSA-N 462.522 3.676 0 40 JHAB CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc(=O)oc2c1 12778300 STRKCEBKCLSIEI-UHFFFAOYSA-N 452.985 3.577 0 40 JHAB COCCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2sc3c(c2c1=O)CCCC3 12790532 UQKICUIOHIRBRN-OWCLPIDISA-N 463.669 3.968 0 40 JHAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N(Cc3ccccc3)Cc3ccco3)nc2c1 12795361 IPFTWEKTNPIVIK-UHFFFAOYSA-N 485.587 3.992 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13031229 JAKXNKTWTZWOSN-RUZDIDTESA-N 456.550 3.763 0 40 JHAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc2c(c1)OCO2 13063856 OUJVLHDCGHOWKR-VQHVLOKHSA-N 450.413 3.561 0 40 JHAB CC[C@@H](C)n1c(S[C@@H](C)C(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 13117749 AWPVVSSREZBJLD-CVEARBPZSA-N 479.672 3.706 0 40 JHAB Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccccc1 13120872 UMTUVNVDRXKQFF-KRWDZBQOSA-N 485.635 3.539 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13501078 DOILVLRGGRPXEN-OAQYLSRUSA-N 466.586 3.590 0 40 JHAB Cc1cccc(N2CCN([C@H](c3ccc(F)cc3)c3nnnn3C[C@H]3CCCO3)CC2)c1C 13504373 XIVZEWCHJKDWGQ-ISKFKSNPSA-N 450.562 3.520 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3ccccc3Cl)C2)cc1 13681575 MNSATAMZSXMXHR-KRWDZBQOSA-N 483.055 3.799 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)nc(CNC(=O)c1ccc(Cl)nc1)n2C 13730443 ZCQBMIKSJXXZMW-UHFFFAOYSA-N 479.924 3.578 0 40 JHAB COc1ccc([C@H]2C[C@H](c3ccc(OC)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 13811100 GVTLANPTDJRFMC-KAOXLYBCSA-N 485.544 3.897 0 40 JHAB COC(=O)c1ccc([C@@H]2NC(=O)N(c3ccc4c(c3)OCO4)C(C)=C2C(=O)OC(C)C)cc1 16777693 AWERQQJHCJTLMX-NRFANRHFSA-N 452.463 3.698 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc4ccccc4c(=O)n3C[C@@H]3CCCO3)ccc21 16808320 VLDKTTCCHIJQBD-JXFKEZNVSA-N 477.586 3.848 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)c1 16840319 UGKVMDJBNSRICX-UHFFFAOYSA-N 472.501 3.998 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccc(F)cc3)c12 16993156 KTXTWOYCSIARPT-KRWDZBQOSA-N 484.578 3.897 0 40 JHAB Cc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1NC(=O)c1ccco1 18046772 RZEPKJOPMFQRKU-JOCHJYFZSA-N 451.498 3.783 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)c1 20017188 OEUXQELONXLJDY-CYBMUJFWSA-N 490.475 3.901 0 40 JHAB Nc1nc(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc(Nc2ccccc2)n1 20052979 NQKDMTZNQZFEIZ-HNNXBMFYSA-N 466.596 3.989 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20450487 RRFFSBYPKZGNKA-UHFFFAOYSA-N 454.548 3.912 0 40 JHAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 20743774 CEDUFQPLAOHJQA-UHFFFAOYSA-N 492.601 3.546 0 40 JHAB COc1ccc(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1S(=O)(=O)NC(C)C 22296160 BVIQHDBPDKPUTQ-HZPDHXFCSA-N 480.656 3.569 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(CN2C[C@@H](C)C[C@H](C)C2)cs1 22876838 WBTWWLSFKIPGAZ-RYUDHWBXSA-N 481.548 3.876 0 40 JHAB O=C(CN1CCN(CCC(=O)Nc2cc(Cl)ccc2Cl)CC1)Nc1ccc(F)cc1 22912782 RZLILCOQNNRQSO-UHFFFAOYSA-N 453.345 3.717 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3coc4cc(C)c(C)cc34)cc2)CC1 24716025 FFAUIRXAMQKHPE-UHFFFAOYSA-N 455.580 3.557 0 40 JHAB C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1 24888602 PDGQURKUUHLZOA-CQSZACIVSA-N 450.547 3.819 0 40 JHAB C/C=C/C=C/C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(OCC)cc1 24972970 KUZKBVQOVIBBJL-TWTPFVCWSA-N 472.563 3.969 0 40 JHAB C[C@@H](S[C@H](C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2 25220731 IYJNDBLFCPYPKT-ZIAGYGMSSA-N 452.540 3.790 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 27538902 LIGZZXKIAQZQKS-XOBRGWDASA-N 497.901 3.670 0 40 JHAB COc1ccc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc1S(=O)(=O)N1CCCC[C@H]1C 31804505 CNBHNTKKHDCBMS-GOSISDBHSA-N 468.579 3.755 0 40 JHAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1Cl 32127543 ZKJYLSZCKMLCQE-UHFFFAOYSA-N 481.921 3.938 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2CCN([C@@H](C)c3nc4ccccc4s3)CC2)n1 32759563 KZDKCTSBGGCNTF-KRWDZBQOSA-N 460.611 3.994 0 40 JHAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1ccc(Br)cc1Cl 32857989 OAIFTMAJJGXYLG-UHFFFAOYSA-N 464.791 3.794 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 35199392 SZITWHHOCLGZIT-QGZVFWFLSA-N 474.612 3.621 0 40 JHAB COc1ccc(CNC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)cc1 35425290 LILMDOMULIMXKN-UHFFFAOYSA-N 483.528 3.778 0 40 JHAB COc1cccc(CNC(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)c1 35682983 XGSUJCCLPIVXNJ-QGZVFWFLSA-N 496.614 3.766 0 40 JHAB Cc1ccc(NC(=O)CN2CCC[C@@H](c3cc4ccccc4[nH]3)C2)cc1S(=O)(=O)N(C)C 40135396 RXZAXHCDYAUQDV-LJQANCHMSA-N 454.596 3.545 0 40 JHAB O=C1C[C@H](C(=O)NCc2ccccc2)c2c(nc(Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)N1 40399468 CFYNANGWEOIXKA-HNNXBMFYSA-N 458.305 3.563 0 40 JHAB Cc1cccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(Cl)c5)sc4n3)CC2)c1 41085834 MTPJTAQGALSMEE-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB CC(C)Oc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 44900639 DLOPMOYEPQAYKM-UHFFFAOYSA-N 450.988 3.844 0 40 JHAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc(C)cc4Cl)nnc3c2=O)cc1 46047833 XEIICYBSKHGNGW-UHFFFAOYSA-N 469.954 3.972 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCc2ccco2)CC1)OCc1ccccc1 62588319 MADKIVQJJBTXBJ-VWLOTQADSA-N 489.572 3.672 0 40 JHAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)OCC(=O)Nc1cc(F)ccc1F 62590060 AZTTZDDYVPJYQV-IBGZPJMESA-N 473.501 3.546 0 40 JHAB CCN(CC)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)c(C)c1 67301150 DNUYVIUQDJTULO-UHFFFAOYSA-N 466.557 3.686 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1ccc(F)cc1 67318682 BWEBWZJKWGSGAR-UHFFFAOYSA-N 455.449 3.569 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 67689459 NTORRHMHKQTVJJ-UHFFFAOYSA-N 491.931 3.680 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C3=C2C(=O)OC3)cc1 71326835 XNFQXIXDZQCLPK-HXUWFJFHSA-N 457.939 3.886 0 40 JHAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 100902129 ROBUBRPOHAZESY-IPOQXWOTSA-N 476.579 3.820 0 40 JHAB O=C(Nc1cc(Cl)ccc1O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102087453 NBYNQKNCVSUZGN-AIZFLIKYSA-N 462.933 3.649 0 40 JHAB COc1ccc(OC)c(C2=NO[C@H]3C(=O)N(c4cc(C(F)(F)F)ccc4Cl)C(=O)[C@@H]23)c1 102559416 JKERCTWJTQUDMW-DOTOQJQBSA-N 454.788 3.669 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccc(F)cc2)cc1OC 113935862 VHCVQYHBQAWXMH-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 222604179 FAFBWXACLSMWMI-DVECYGJZSA-N 456.583 3.847 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222723506 UOMFUPVTGBIITK-NRFANRHFSA-N 487.666 3.710 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3c(C)cc(C)cc3C)S(C)(=O)=O)s2)cc1 222779635 FTTHZNWBPXAVEB-UHFFFAOYSA-N 460.581 3.544 0 40 JHAB CCOC(=O)c1c(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCCC2 222790819 FFIXOOQNUZQETB-UHFFFAOYSA-N 494.635 3.997 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 223125337 PEUHBQLHIINSLM-UHFFFAOYSA-N 466.972 3.580 0 40 JHAB CC[C@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224036916 PYLXOUXARBPUKP-GOSISDBHSA-N 469.003 3.705 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)s1 224388187 YKBSTKWWXWZXOY-UHFFFAOYSA-N 452.558 3.623 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1 224408618 XZTSLCAXTUGUGS-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 224663496 DOHCNKJIVNYXGS-NRFANRHFSA-N 487.666 3.739 0 40 JHAB COc1cccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1 224693103 XTLDSXPBISVNIX-UHFFFAOYSA-N 468.575 3.608 0 40 JHAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)c1 224831972 YDMUYGZNFAXXPY-DHIUTWEWSA-N 475.578 3.597 0 40 JHAB CCc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1 225031964 CNRYPQGQIOBTQI-UHFFFAOYSA-N 481.599 3.996 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)ccc21 225148602 AUWCABKXZXGOMV-ZDUSSCGKSA-N 451.545 3.576 0 40 JHAB CC(C)Sc1nnc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 225616131 SLDBXPYRKFOFHN-UHFFFAOYSA-N 455.414 3.750 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2[C@H]3CCCCC(=O)N[C@@H]3C[C@H]2Cc2ccccc2)c(Cl)c1 257242654 IDNFJBVINLORRI-HUVFLSCGSA-N 483.012 3.981 0 40 JHAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccc(Cn4cccn4)cc3)ccc2c1N 257327987 XDRITYXDDJRMIC-FQEVSTJZSA-N 474.590 3.850 0 40 JHAB COc1ccc(N2CCC[C@](C)(C(=O)Nc3ccc(OC4CSC4)cc3)S2(=O)=O)cc1 260836359 ONPXHGYLTCQAIA-JOCHJYFZSA-N 462.593 3.517 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1Cl 408644226 SCIAXXYSYVKMOR-FHQRFLIISA-N 490.943 3.918 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1Cl 408661880 WHFWNDNVCSZBQG-GFCCVEGCSA-N 498.750 3.630 0 40 JHAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1 408663878 PHIDZQOGWVATHO-UHFFFAOYSA-N 491.338 3.753 0 40 JHAB CCOc1ccc(-n2nc(C(=O)NCCCOC)nc2-c2ccc(Br)cc2)cc1 408692547 OYWSOSAYDJWOMH-UHFFFAOYSA-N 459.344 3.862 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccs1 408875233 HTTHEVQSPFGLER-MUMAZLPKSA-N 459.980 3.535 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCc3ccccn3)cc2OCCCCCN1 643573019 NAJDDTOHYDSIPW-UHFFFAOYSA-N 472.589 3.693 0 40 JHAB CCOC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)CO[C@@](C)(CC)C3 1245789 VRQCVKLAISQZNY-DEOSSOPVSA-N 453.564 3.986 0 40 JHAB COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1 4143574 ASGCGTMFGSRSFK-UHFFFAOYSA-N 488.909 3.547 0 40 JHAB aggregator CCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6149801 PAJZCADXKKWNOQ-UHFFFAOYSA-N 483.590 3.951 0 40 JHAB CN1CN(c2ccccc2)C2(CCN(C[C@](C)(c3ccc(F)cc3)C3OCCCO3)CC2)C1=O 8651994 UTXOHXREBPXNEH-AREMUKBSSA-N 467.585 3.617 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 8741576 BVKWTDPJMPEXCZ-VXNXHJTFSA-N 472.497 3.923 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 8816104 MBSPPKKBYWCVIE-OAQYLSRUSA-N 498.583 3.649 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c(OC)c1 9172698 VQXXCXUNYKCSFL-UHFFFAOYSA-N 462.568 3.912 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl 9223590 XCKFZIGOLJDFIA-VAWYXSNFSA-N 495.942 3.898 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9236752 HOKGUDIMWXNSRH-IAGOWNOFSA-N 478.347 3.895 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 9340869 XMVXLSFYUMFIBS-MBSDFSHPSA-N 487.961 3.956 0 40 JHAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9375893 TYKUYNWJCRWOGC-KRWDZBQOSA-N 457.943 3.543 0 40 JHAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1ncnc3sc(-c4ccccc4)cc13)C2=O 9377027 VGEYPGUYKNQVNG-UHFFFAOYSA-N 481.603 3.982 0 40 JHAB O=C(CSc1nnc(NCc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9411986 SLCZLCOYIDKNRV-UHFFFAOYSA-N 474.633 3.910 0 40 JHAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)nn12 9449579 JIKHEBZTOCLZJS-GOSISDBHSA-N 465.579 3.663 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 9465972 SFNREIWXOYPINT-MHZLTWQESA-N 453.498 3.905 0 40 JHAB CN(CC(=O)N(C[C@H]1CCCO1)c1nc2ccccc2s1)S(=O)(=O)/C=C/c1ccccc1 9467195 GADXIXWSQHOHMH-OCKXMSAZSA-N 471.604 3.741 0 40 JHAB COc1ccccc1-n1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1-c1cccs1 9634152 LNKAGCAJUUVNCX-UHFFFAOYSA-N 498.611 3.941 0 40 JHAB CCC1(CC)NC(=O)N(CC(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)C1=O 9635464 DVSVHOQNKQFCBH-UHFFFAOYSA-N 461.518 3.682 0 40 JHAB CCCCOc1ccc(/C=C/C(=O)OCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1OCC 9646783 YQHNGRQTNJDYHF-ACCUITESSA-N 498.580 3.558 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 9670683 CZCZXMKOCPTEQD-UHFFFAOYSA-N 493.651 3.534 0 40 JHAB C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccccc1-c1ccccc1 9726828 FKFJYLKCEAGXGC-HZPDHXFCSA-N 457.577 3.833 0 40 JHAB COc1cccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)n2)c1 9861608 UVNIUXRZCNZTSD-KRWDZBQOSA-N 450.549 3.850 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)nnc1-c1ccncc1 9885124 BHCXKJXKYNKPRV-INIZCTEOSA-N 450.593 3.985 0 40 JHAB O=C(NCCCN1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 10111271 DZUDFYGWBMEUDA-UHFFFAOYSA-N 456.052 3.901 0 40 JHAB COc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2c1 10187142 OTWQMAAMEBNLGY-LBPRGKRZSA-N 457.986 3.812 0 40 JHAB CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2c(F)cccc2s1 10218842 YISCTWHUWKAHRM-UHFFFAOYSA-N 467.563 3.723 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1C 10273748 KQIWXPGGSGOHIA-AREMUKBSSA-N 460.555 3.773 0 40 JHAB COC(=O)c1sc(NC(=O)CSc2cc(-c3ccccc3)ncn2)c(C(=O)OC)c1C 12016943 JIWCNKRWKXSAMH-UHFFFAOYSA-N 457.533 3.818 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1 12140745 JYLXKSKTKLUOAU-UHFFFAOYSA-N 455.470 3.854 0 40 JHAB O=C(c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)N1CCO[C@H](c2ccccc2)C1 12408429 LEKZAAYDEQSIPX-QHCPKHFHSA-N 454.523 3.518 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(Br)cc1 12617149 RCBLAUDWFGGVOR-UHFFFAOYSA-N 485.311 3.866 0 40 JHAB CC(C)N(C(=O)C(=O)NC1CCCCC1)[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1 12641436 LTQLTKUZOBQEIJ-XMMPIXPASA-N 497.567 3.598 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)CC(c3ccccc3)c3ccccc3)cc2)CC1 12799885 XLSIUBSSVZGSPA-UHFFFAOYSA-N 463.603 3.783 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1 12884456 DOMPQZCEPDBCKQ-UHFFFAOYSA-N 452.458 3.830 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)CC2)cc1 12979709 QGNYMSVGTVCBBB-UHFFFAOYSA-N 488.997 3.633 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13031881 PCUVYVRIBSWIJT-XMMPIXPASA-N 476.556 3.988 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1 13151145 OMVWTSVQEYYHNQ-IBGZPJMESA-N 481.018 3.646 0 40 JHAB CCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 13165287 FWROBYDTCLVRFQ-IBGZPJMESA-N 461.547 3.777 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)c1 13506933 AIHAZNWBSCSCJA-RUZDIDTESA-N 493.535 3.990 0 40 JHAB O=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13578985 LLWZKCYIVRYFAT-UHFFFAOYSA-N 472.803 3.958 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)CC1 13676829 VDUNVMKLIKHKSB-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 14412395 FKHBZLPFIMRRGZ-UHFFFAOYSA-N 472.394 3.928 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1OC 15882016 YDVYPINLPGNPBD-QHCPKHFHSA-N 489.572 3.726 0 40 JHAB COc1ccc(Cc2nn3c(SCC(=O)Nc4cc(Cl)cc(Cl)c4)nnc3nc2O)cc1 15882085 VJIVWWSZSBAHCD-UHFFFAOYSA-N 491.360 3.862 0 40 JHAB CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16753644 QVXYMZHLNMWDBU-QHCPKHFHSA-N 466.509 3.598 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(N4CCCC4)cc3)c(O)n2)cc1 16840116 RLCVJPWLSLMJSN-UHFFFAOYSA-N 484.603 3.654 0 40 JHAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(Cl)c2)c1 17026688 SBJQYRDHEGKWBG-UHFFFAOYSA-N 453.955 3.797 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccncc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 17243547 QGLWZKZGGLGELV-QFIPXVFZSA-N 469.505 3.680 0 40 JHAB Cc1nc(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccc(Cl)cc1 18012737 JCUPRDMGBJODOX-UHFFFAOYSA-N 467.835 3.838 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(C)cc2)cc1OC 20239322 GOIXYOYQUUZJPB-UHFFFAOYSA-N 484.530 3.544 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(-n4ccnc4)cc3)c2)CC1 20482336 FGJWPEXCENXMOG-UHFFFAOYSA-N 472.998 3.876 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2ccccc2OC)cc1 20487028 DTTZNARFXRDHBQ-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20503103 QUTMVOFUGQNFRY-UHFFFAOYSA-N 486.532 3.665 0 40 JHAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2OC)c2ccccc23)cc1 20574189 NHFMXLUTSBORGB-AREMUKBSSA-N 489.553 3.622 0 40 JHAB CCOCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 21171489 DLUPAUGGQKVDIV-UHFFFAOYSA-N 480.633 3.956 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4ccc(C)cc4C)ccc3C)cc(=O)n21 21797233 LBDNZEPSZXMFME-UHFFFAOYSA-N 475.549 3.823 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCC[C@H](C(F)(F)F)C3)C2=O)cc1 22096240 JQALDTQYHWANJS-SFHVURJKSA-N 477.483 3.731 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 22130806 DXBIHSRRBZXDNW-RUZDIDTESA-N 497.592 3.738 0 40 JHAB COc1cccc(N2CCN(C(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)CC2)c1 24575715 WBJIBFVSNIUITB-UHFFFAOYSA-N 463.607 3.653 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 28802846 CAAQMDYEAGHJHT-UHFFFAOYSA-N 458.518 3.889 0 40 JHAB Cc1nc(C2(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CCCCC2)no1 29058866 FOMZWNHWGCIGDO-UHFFFAOYSA-N 482.606 3.908 0 40 JHAB Cc1nc2ccccc2c(=O)n1CCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 32809336 DQNDVVOYQHJHNR-UHFFFAOYSA-N 479.540 3.561 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C)cc3)c(N3CCN(c4ccccc4)CC3)nc2c1 33300652 CBMWHLAORWYQSJ-UHFFFAOYSA-N 468.557 3.866 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4F)c(OC)c3)C2=O)o1 33856711 QYMJMGFCZBHFKJ-ODLFYWEKSA-N 480.448 3.886 0 40 JHAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N[C@H](C)CCc3ccccc3)nnc12 35528554 TUHOYMIVCWCJCX-QGZVFWFLSA-N 451.596 3.832 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1 36550089 HFJAWQAOGQPIPI-IZZNHLLZSA-N 468.557 3.557 0 40 JHAB biogenic C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 38856026 CSGLPYATMPCUKI-HOYKHHGWSA-N 493.585 3.733 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)Nc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1 41089492 NHNCIQJDBPZNRI-UHFFFAOYSA-N 488.938 3.864 0 40 JHAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(Br)c(C)c1)O2 64988595 XTIUECPVAYMRJE-SFHVURJKSA-N 453.358 3.622 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)c1 67217879 UANQEVNUGNGGLI-UHFFFAOYSA-N 470.348 3.924 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(Cl)cc3)c2=O)c1C 67218451 CKBNCUVIHKSGTA-UHFFFAOYSA-N 467.978 3.843 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(Cl)cc5F)nc34)n2)cc1 67219078 XLRSMDIRMPGUAB-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)c(OC)c1 71327030 CPUMKUITTBOYFJ-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 89823017 NGQFHSDNUBHWCW-AZCFLZEPSA-N 487.512 3.969 0 40 JHAB COc1ccc(Cn2cc(C(=O)NCC(=O)c3ccc(OC)cc3)c3ccccc3c2=O)cc1 95474104 QIWYLDDRYPVJKK-UHFFFAOYSA-N 456.498 3.680 0 40 JHAB Cc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1)n2C 100815442 SDQHHDWQOHHPAP-SOSOUPHXSA-N 457.621 3.956 0 40 JHAB Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc(Br)c1Cl 102087254 RNIYEEJXEJHSBB-KNNTYIFHSA-N 463.759 3.793 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)c(OC)c1 103965284 ATOYITPMNRJLAL-GPJHCHHRSA-N 460.530 3.834 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 216335316 FMFUZQIKJVJPON-KOSHJBKYSA-N 466.559 3.837 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222678692 INJKZRIEPRSDGM-CQSZACIVSA-N 451.350 3.861 0 40 JHAB C[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222685289 ZSZPETJLYLNAFB-CHWSQXEVSA-N 473.378 3.797 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223287264 WFGYZDGYAOIMBY-JOCHJYFZSA-N 491.629 3.622 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 223471905 OUSYHIQQVMLJKR-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1Cl 224145299 TUYXUWLHPGTRFP-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB CC(C)c1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224322152 MPHSJQWHJRYZEO-LJQANCHMSA-N 460.596 3.557 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(OC)c(Cl)cc1OC 224642293 CLVFXMWEBCIDIC-QGZVFWFLSA-N 456.948 3.549 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 224901250 IVEWIRLVBAAFPM-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225889100 OQJIFELUSFTPRL-BGYRXZFFSA-N 467.687 3.980 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c2ccccc2O1 260743470 IUKXUSKOHWCQAX-PGRDOPGGSA-N 458.580 3.803 0 40 JHAB O=C(COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O)Nc1ccc(F)cc1 408553150 YAIVSXHECJYHQG-DEDYPNTBSA-N 483.521 3.502 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C2CCCCC2)cc1 408635683 HERHGAVPBLSAKZ-UHFFFAOYSA-N 499.677 3.753 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccc(OC(=O)c2ccco2)cc1 408643663 GKDRBIKYJXMVHX-INIZCTEOSA-N 467.861 3.931 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 408713535 GUMLGSUSWYTRKM-AWEZNQCLSA-N 475.369 3.858 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 409009503 AOCAHLBJLRFNJK-IGCGCMMHSA-N 481.695 3.638 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409099792 LQFVODHCDCDHQZ-FGGAIWKESA-N 483.996 3.896 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21 409147652 VQBWYHZUWWJSKI-JCMHNJIXSA-N 463.559 3.683 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ncccc1C 409163682 WGAGUBSDQRWRPS-UHFFFAOYSA-N 482.610 3.551 0 40 JHAB CCOc1ccc(NC(SCC(=O)Nc2ccc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377960 LBYVGVYUMHXHON-UHFFFAOYSA-N 496.589 3.748 0 40 JHAB CN(C)[C@H](CNC(=O)C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)c1ccco1 524731511 AHFQGMIEERXPAE-YLJYHZDGSA-N 490.512 3.761 0 40 JHAB biogenic Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)nc(C2(C)CCN(C)CC2)n1 585262125 HPOTZKOEISGLMB-OAQYLSRUSA-N 473.621 3.648 0 40 JHAB Cc1ncc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c(C)n1 643561404 JTFLIRSMZHJLHZ-AREMUKBSSA-N 450.583 3.580 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)n2)c1 1358033 GFRBFHLZPGIXSI-UHFFFAOYSA-N 458.453 3.573 0 40 JHAB CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 1506137 LBXOMYBCCGRZLM-UHFFFAOYSA-N 457.577 3.646 0 40 JHAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1516554 XSIZNRPVNAVKSC-UHFFFAOYSA-N 462.531 3.503 0 40 JHAB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1Cl 2370696 UOMMHFUOWCCQNT-UHFFFAOYSA-N 452.970 3.724 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 2678613 CXTKUEXPFSVUTP-DLBLZJNESA-N 470.550 3.570 0 40 JHAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1 3232025 UGNWQGOQGHEAAP-UHFFFAOYSA-N 466.544 3.678 0 40 JHAB COc1cccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 3304063 FAYPADSJHIXFLE-SDNWHVSQSA-N 492.553 3.642 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1 3435021 FXACAMHCTZRQAY-ROUUACIJSA-N 476.570 3.731 0 40 JHAB COc1ccc(C(=O)N2C=NN(C)[C@]23SC(C(C)=O)=NN3c2ccc(Br)cc2)cc1 3617616 VJYSFIGZUKOMAU-FQEVSTJZSA-N 488.367 3.556 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCOC(C)C 8612100 KHHHWAJYWZQXKI-MHZLTWQESA-N 460.530 3.982 0 40 JHAB COc1cc([C@@H]2S[C@@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC 8716642 ZLHXMEDFNYDOGB-OWJWWREXSA-N 469.563 3.677 0 40 JHAB CCCNC(=O)[C@@H]1CN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c2ccccc2O1 8747250 DGFDFKLCONAPEE-URXFXBBRSA-N 467.566 3.887 0 40 JHAB Cc1ccnc(-n2c(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)c1 8779785 JSBIQDZSCQLFAY-INIZCTEOSA-N 474.542 3.980 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccco1 8791429 DODGIKBZQUJVDU-GNKBHMEESA-N 496.567 3.688 0 40 JHAB biogenic CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@H](C)CC 8791514 MNMSMIKFGDRZDJ-BCZIVGSGSA-N 472.589 3.695 0 40 JHAB biogenic CC1(C)CCc2c(cc(OCC(=O)NCCC(=O)O)c3c(-c4ccccc4)cc(=O)oc23)O1 8877103 LETBSKWHDVYZBJ-UHFFFAOYSA-N 451.475 3.533 0 40 JHAB biogenic COc1cc(CN(C)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)ccc1OCc1ccccc1 9155662 GRQROJRRJDXVKJ-UHFFFAOYSA-N 479.577 3.877 0 40 JHAB CCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9337453 NAQICIDTNKYXKY-UHFFFAOYSA-N 489.648 3.593 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)CNCCO)cc1 9420211 LZKWNMIPHABPAZ-DEOSSOPVSA-N 469.545 3.700 0 40 JHAB CCCN1C(=O)N(CCC)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@@H]32)C1=O 9429866 VRVJUIDHHFKODB-HSZRJFAPSA-N 478.568 3.674 0 40 JHAB Cn1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)c(-c2ccc3c(c2)OCCCO3)n1 9467190 JOKUJRXNQRCHPT-HMMYKYKNSA-N 485.544 3.524 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)cc1 9468278 AQKXUYJBONRWEH-WMZHIEFXSA-N 497.617 3.529 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)CC1=O 9517936 RRLLNHPTESIOGQ-HNNXBMFYSA-N 468.560 3.513 0 40 JHAB Nc1nc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3 9635480 UDFUDZAVWXXFGV-HNNXBMFYSA-N 494.708 3.593 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CC[C@@H]2CCCC[C@H]2C1 9753089 IXOQDBHQABSXFY-HKUYNNGSSA-N 456.564 3.911 0 40 JHAB Cc1cc(C)n(-c2ccc(COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)n1 9781588 UXBSMDWFSHSMOT-UHFFFAOYSA-N 459.593 3.695 0 40 JHAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9846827 OCBQUOSWKHJNOB-VFNWGFHPSA-N 492.022 3.698 0 40 JHAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)NC[C@H]4COc5ccccc5O4)o3)cc2C1 9882958 MFWNLNKTMMNKKV-ZFWWWQNUSA-N 457.577 3.971 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)c1C 10225463 UTUOVPAICXQTRS-UHFFFAOYSA-N 468.623 3.853 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(Br)cc2)c(N)c1S(=O)(=O)c1ccc(C)cc1 10272643 CWOYFHRWCCWUEL-UHFFFAOYSA-N 495.424 3.730 0 40 JHAB Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 11341125 UVKZWZDZZMVHQF-UHFFFAOYSA-N 485.425 3.509 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NC3CCCCC3)c12 11696106 UGJIGICADINFMM-IBGZPJMESA-N 452.580 3.829 0 40 JHAB Cc1ccc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1 12608399 OJKMYBOCATZUJW-UHFFFAOYSA-N 485.027 3.626 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)cc2c1 12712441 YGCNNMGUUPFIAT-WAIKUNEKSA-N 462.529 3.532 0 40 JHAB COCCn1c(S[C@H](C)C(=O)Nc2cccc(OC)c2)nc2ccc(Br)cc2c1=O 12779937 HPDMWTAAHAVUEB-CYBMUJFWSA-N 492.395 3.933 0 40 JHAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@@H](Sc1ccccc1)c1ccccc1 12875628 QVBBSANUSCIQGU-DEOSSOPVSA-N 482.627 3.857 0 40 JHAB CCOc1ccccc1C(=O)N[C@@H](C(=O)O[C@H](C(=O)NC1CC1)c1ccc(F)cc1)C(C)C 12902576 SSFMJDVRLRMMKE-YADHBBJMSA-N 456.514 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3OC(F)(F)F)CC2)cc1 12950849 PLMJJPBQYIETKE-UHFFFAOYSA-N 458.458 3.633 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H]1CCSc2ccc(Cl)cc21 12996469 WOHFRIXRYIYTHD-LJQANCHMSA-N 467.012 3.636 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCN1C(=O)[C@H]3CCCC[C@H]3C1=O)CC2 13096136 XOSNVWHDJXXTFT-UZINWLIJSA-N 476.573 3.743 0 40 JHAB C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 13112290 WSINWMPEWXMWPM-LJQANCHMSA-N 458.591 3.641 0 40 JHAB COc1cc2c(cc1NC(=O)COC(=O)CCN1C(=O)[C@H]3CCCC[C@@H]3C1=O)oc1ccccc12 13146296 SOUFGPBNYRKBJF-IRXDYDNUSA-N 478.501 3.642 0 40 JHAB CCC[C@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13501012 LKHDIPKWEVMWPF-HSZRJFAPSA-N 460.582 3.597 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2C)no1 13505838 YMCYKHATAPJVME-HFZDXXHNSA-N 498.624 3.921 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 14190127 RBHZYQWOEGSZKI-UPVQGACJSA-N 470.013 3.690 0 40 JHAB O=C(COc1ccc(I)cc1)NCc1ccc(CN2CCCC2)cc1 15140098 AOVADXOIURPEGL-UHFFFAOYSA-N 450.320 3.582 0 40 JHAB C[C@@H](NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 15912536 QWBZZUBIIBJXFT-QGZVFWFLSA-N 486.977 3.853 0 40 JHAB C[C@H](NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 15912538 QWBZZUBIIBJXFT-KRWDZBQOSA-N 486.977 3.853 0 40 JHAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)ccc12 15956325 XOCVFOWTRNFSPR-HXUWFJFHSA-N 469.559 3.936 0 40 JHAB biogenic Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1 15971911 OZXUELISYIIBOP-SODQHWRNSA-N 490.563 3.952 0 40 JHAB O=S(=O)(CCCCCCCCS(=O)(=O)Nc1cccc(O)c1)Nc1cccc(O)c1 16399488 IKONSQVGSHKWCQ-UHFFFAOYSA-N 456.586 3.622 0 40 JHAB O=C(CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O)N[C@H](Cc1ccccc1)C(=O)O 16478736 JELUWSKDUHJUND-DNQXCXABSA-N 496.604 3.731 0 40 JHAB O=C(CSCc1ccccc1F)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18199843 IXQUEGZSLSBFDZ-UHFFFAOYSA-N 472.563 3.859 0 40 JHAB CCOC(=O)[C@@](NCCc1ccc(OC)cc1)(NC(=O)c1ccccc1Cl)C(F)(F)F 19938843 ZGOBGIDEMHHQKC-HXUWFJFHSA-N 458.864 3.732 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 20009409 PJTZGFDRFNHBIK-FQEVSTJZSA-N 458.967 3.555 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20458706 YFZHBBRASHVOBB-GAJHUEQPSA-N 452.532 3.529 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OC)cc2OC)n2c1nc1ccccc12 20675377 SLRYLPMXZDQNNI-YADHBBJMSA-N 451.523 3.969 0 40 JHAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 20720224 IRCCEIVOGHGKCX-HNNXBMFYSA-N 498.420 3.690 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 22273737 WLJSLJHBAVWXEX-UHFFFAOYSA-N 456.520 3.901 0 40 JHAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)CC2)cc1 22746713 BSZMXUXAICSNTP-UHFFFAOYSA-N 488.613 3.849 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 23042628 BGPNXKAZZQUVSL-UHFFFAOYSA-N 452.511 3.715 0 40 JHAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 23231939 HIDHVDJJHFVUSC-UHFFFAOYSA-N 486.963 3.898 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(-n3nccc3C)cc2)cc1S(=O)(=O)N(CC)CC 23796461 YUHKAFYMGXEAQT-UHFFFAOYSA-N 456.568 3.862 0 40 JHAB CCc1c(C(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)cnn1-c1ccc(F)cc1 24789511 SLMWYPKZZBAUFT-UHFFFAOYSA-N 466.542 3.643 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2cccs2)cc1 27017626 QJANHMFOOBVYRI-LJQANCHMSA-N 463.515 3.921 0 40 JHAB C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2 27694325 WIAJQFCZUCXZKY-ZHRRBRCNSA-N 482.533 3.547 0 40 JHAB COc1cc(C(=O)N[C@@H](C(=O)NCc2ccc(-c3csc(C)n3)o2)C(C)C)cc(OC)c1OC 28729207 ZCQBDSRDTWHQNV-OAQYLSRUSA-N 487.578 3.808 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCC(C)CC1 29867968 YSORKKQOGRKPJX-KRWDZBQOSA-N 462.543 3.739 0 40 JHAB CC1=C[C@@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 30881055 DUJUBDMFGULHOT-HFMPRLQTSA-N 455.624 3.921 0 40 JHAB biogenic,in-vitro CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N1CCC(Cc2ccccc2)CC1 32664965 XYFNTHXTLYFPSL-UHFFFAOYSA-N 463.500 3.937 0 40 JHAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O 32947242 NTFUYVZDKPDSOX-CHWSQXEVSA-N 492.395 3.668 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 33937382 YSSOYGPKSNYNDR-FGZHOGPDSA-N 450.587 3.898 0 40 JHAB C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 35278800 SGNAQAGXKVFJCK-KRWDZBQOSA-N 462.981 3.980 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 36842005 XWYQRIPEYAVPJB-KRWDZBQOSA-N 491.931 3.990 0 40 JHAB COCc1nn2c(C)c(C(=O)Nc3cc(OC)ccc3OC)nnc2c1-c1ccc(F)cc1 39963930 XFZZGZBYLRBLLT-UHFFFAOYSA-N 451.458 3.655 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2CCN(C(=O)Nc3cccc(C)c3)CC2)c1C 40150423 JBLWNZGXZYLYRD-KRWDZBQOSA-N 469.538 3.785 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1 41077538 GIMBLCKFUYYRBB-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCc1ccc(F)cc1Cl 67218708 ISZCWQYLHJLDHS-UHFFFAOYSA-N 477.970 3.638 0 40 JHAB O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100820005 LSNVFMTVZOFHRR-PMACEKPBSA-N 469.607 3.565 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101231008 NSOLINBOXUOZHN-HFMPRLQTSA-N 478.476 3.903 0 40 JHAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cs1 102128690 CDBWOZODVIROTL-NHCUHLMSSA-N 481.574 3.829 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(C)c1Br 139089084 RULOIZRQRAPTAE-AWEZNQCLSA-N 463.303 3.740 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3cccc(OC(C)C)c3)s2)cc1 223961791 QOBLDVLVVCDUPW-UHFFFAOYSA-N 474.608 3.797 0 40 JHAB CN([C@@H](C(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1)S(C)(=O)=O 224469089 XJLZNXLMSHNQMF-GOSISDBHSA-N 461.436 3.976 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 224983428 QKUNGUJFFMDGSW-UHFFFAOYSA-N 495.601 3.674 0 40 JHAB Cc1ccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCN(C)CC1 225338557 HVDGGZRZLDWWHG-UHFFFAOYSA-N 470.422 3.809 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225493862 AAWDEHMVWFXNGC-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB O=c1sc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1Cc1ccccc1 225741593 AQGLCIHLWWVBMS-UHFFFAOYSA-N 483.590 3.761 0 40 JHAB CC(C)CNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCN(c3ccccc3)CC2)n1 225891802 BIZGPYMVELEFHY-UHFFFAOYSA-N 467.687 3.982 0 40 JHAB CC(C)[C@H](C)[C@H](O)[C@@H]1C[C@]23CC(=O)[C@]4(O)C(=C2CC[C@@H]3[C@@H]1C)C=C[C@]1(O)C[C@@H](O)CC[C@]41C 253532531 MUYUFHKTKLPWIW-IRLIFENTSA-N 458.639 3.544 0 40 JHAB biogenic,in-vitro Cc1ncccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257237409 HGIKKOZSKOKSPM-UHFFFAOYSA-N 485.028 3.509 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)CCN2C(C)=O)cc1 257240053 HRWBTOTVBSEIAM-VWLOTQADSA-N 474.561 3.757 0 40 JHAB CN(CC(=O)N1CCC2(CC1)CO[C@@H]1c3cccc(O)c3OC(C)(C)[C@H]1C2)Cc1ccccn1 257247101 IXLPZVTXEGYWBX-XUZZJYLKSA-N 465.594 3.777 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 260971994 MORYRQYTYAQLIW-OALUTQOASA-N 494.057 3.746 0 40 JHAB CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(Br)cc1)S(C)(=O)=O 408604811 FYWFKHWJYWSWSX-UHFFFAOYSA-N 453.402 3.974 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)c(OC)c1 408612599 SWLUXZTVFBNGBW-MRXNPFEDSA-N 462.568 3.721 0 40 JHAB CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408657880 PQFBDKCGZBXIIR-FQEVSTJZSA-N 487.556 3.813 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1cccc(Cl)c1 409026833 ZGZLLNFLFRTIMB-UHFFFAOYSA-N 471.966 3.675 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409144679 ZTDYYSIHAYDYQE-QGZVFWFLSA-N 468.531 3.530 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)c1 409184655 YRQVTQWMHBIXOK-UHFFFAOYSA-N 472.519 3.774 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409363775 VAQGPCDLTZVMLP-GFCCVEGCSA-N 465.004 3.938 0 40 JHAB Cn1c([C@H](Cc2ccccc2)NC(=O)[C@H]2CC(=O)N(CCc3ccc(O)cc3)C2)nc2ccccc21 524734962 NSVFCNQDCWVOBX-DHLKQENFSA-N 482.584 3.770 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCCn2cncn2)Cc2cc(F)c(F)cc21 643581170 BOBRCOKPGRBJHU-UHFFFAOYSA-N 490.599 3.613 0 40 JHAB CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C]2C)n1 1560411840 PODYMRNHCVMCQZ-KRWDZBQOSA-N 461.594 3.861 0 40 JHAB COC(=O)c1cc(-c2ccc(O)c(OC)c2)n2c(NC(=O)Nc3ccc(Cl)cc3)nnc2n1 644744 YQAVBULOPFZSFY-UHFFFAOYSA-N 468.857 3.590 0 40 JHAB CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 894877 IGEPPJICZTYUQD-UHFFFAOYSA-N 464.635 3.930 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc(C(C)=O)c3)cc2c1 914211 YDRQUVHIBDQXHA-QFIPXVFZSA-N 468.575 3.663 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1ccccc1OCC 1008070 UUTMFZORMGPCPZ-FOOJEKODSA-N 492.597 3.596 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375321 HHRTZTLTTXTNNQ-QFIPXVFZSA-N 494.621 3.910 0 40 JHAB CN1CN(c2ccccc2)C2(CCN(C[C@@](C)(c3ccc(F)cc3)C3OCCCO3)CC2)C1=O 1640538 UTXOHXREBPXNEH-SANMLTNESA-N 467.585 3.617 0 40 JHAB Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2135285 LXRUOIZEFNBILZ-XCLFUZPHSA-N 498.919 3.830 0 40 JHAB biogenic CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2195053 SZTMTWQHRYUGOH-UHFFFAOYSA-N 462.578 3.930 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 3381704 UMDKTPDTEIQLQY-UHFFFAOYSA-N 463.494 3.606 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccccc3Cl)c2)cc1 3466487 FTUASKAXIWMEKA-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB CCc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)cc1 6147925 RUXJQJCWUIVXFI-UHFFFAOYSA-N 473.620 3.615 0 40 JHAB COc1cc(OC)cc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)C(=O)O)c1 8700666 RXXDEUBVTXIELB-ZEQRLZLVSA-N 463.486 3.729 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9289834 BJGPGCURJIMARL-CYBMUJFWSA-N 487.969 3.981 0 40 JHAB CCN(CC(=O)Nc1ccccc1OC)CC(=O)N(CC(F)(F)F)c1ccc(OC)cc1 9366295 KCGKMZINXXLSKW-UHFFFAOYSA-N 453.461 3.560 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2c[nH]c3ccccc23)cs1 9587976 LTWCDUPWPDLXED-JXMROGBWSA-N 494.598 3.964 0 40 JHAB CCCn1c(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc2ccccc21 9592946 YHIXXXRXDITDIE-UHFFFAOYSA-N 482.610 3.638 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1C 9747957 YVUUIINXDAOLQI-HXUWFJFHSA-N 478.014 3.645 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nnnn1C1CCCC1 9777575 YJMIRURXWJASBC-UHFFFAOYSA-N 482.566 3.789 0 40 JHAB Cc1ccc(CCNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1 9831271 NKSVOVFXBSGLTB-UHFFFAOYSA-N 465.557 3.692 0 40 JHAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 9834932 IXOGNNJMMWMOMF-LVXARBLLSA-N 477.467 3.899 0 40 JHAB Cc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccccc3)c2=O)CCC4)cc1C 9937443 CHKASTLPFILJJT-UHFFFAOYSA-N 459.571 3.636 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(Cl)cc1Cl 10041496 CYTYRDBTMUQMTP-JTQLQIEISA-N 466.184 3.739 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Br 10127500 JQZFOGQNLIRREM-SNVBAGLBSA-N 462.163 3.517 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)c1cccc(Cl)c1 10313813 OVEVSNKXGBVNEU-UHFFFAOYSA-N 457.939 3.657 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(Cl)cc1)c1c(C)cc(C)cc12 10335654 HVQIBTPYYFRHLY-QHCPKHFHSA-N 486.981 3.538 0 40 JHAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 10544228 HBTHSCVHKCIFRS-HXUWFJFHSA-N 465.660 3.644 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCN2CCN(c3nccs3)CC2)cc1 11506028 ZOFBPJSKWYURBT-UHFFFAOYSA-N 465.579 3.555 0 40 JHAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 11692249 RNSQJXYRORIMRL-CPJSRVTESA-N 477.561 3.679 0 40 JHAB biogenic Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 11758190 VIWTYIABELFWFA-UHFFFAOYSA-N 499.955 3.526 0 40 JHAB CC(C)[C@H](NC(=O)CSc1nnc(N2CCCC2)n1C1CC1)c1ccc2c(c1)OCCO2 11823720 IJEDPFIYYUKYBJ-NRFANRHFSA-N 457.600 3.590 0 40 JHAB C[C@@H](Nc1ccc(CN2CCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12606087 NVCNZXSOMVSQBM-LJQANCHMSA-N 456.612 3.506 0 40 JHAB COc1ccc(CCNC(=O)C(=Cc2ccsc2)C(=O)NCCc2ccc(OC)cc2)cc1 12622864 NQIRQPHVJFVUSA-UHFFFAOYSA-N 464.587 3.867 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c1C 12767680 WUVOZNCSJXDHBJ-HDICACEKSA-N 471.623 3.681 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 12789773 RRVSUFQSSDEHQO-FQEVSTJZSA-N 475.636 3.945 0 40 JHAB Cc1nc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n(C2CCCC2)c1C 12823143 YYJNACLMNRMVRI-MRXNPFEDSA-N 450.630 3.985 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12992240 OUFIIOVKKJBFEI-UHFFFAOYSA-N 480.746 3.806 0 40 JHAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 13164218 FWRLSXBZVZHQTH-GOSISDBHSA-N 472.231 3.721 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 13501455 WNCNNZZBFNXVBE-YKSBVNFPSA-N 484.572 3.603 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)cc1OC)N1CCN(c2ccc(F)cc2)CC1 13504163 MBPTWJHRDZRQGN-QHCPKHFHSA-N 468.577 3.886 0 40 JHAB CCOc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1 13670474 ROPZVTYWXRFLNM-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 13678711 ZEACCQCIFHSKPS-UHFFFAOYSA-N 471.406 3.860 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C[C@H](C)O1 14095700 GDOUKQYGISHSFS-KBPBESRZSA-N 472.394 3.842 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C)c1ccc2c(c1)OCO2 14247175 QYWCWSYYPPOZEF-CYBMUJFWSA-N 460.943 3.746 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 14899834 KUHYNTRYNKIGFZ-UHFFFAOYSA-N 465.941 3.969 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N(Cc1ccccc1)Cc1ccccc1 16291152 NYBGJCIDOBUNFN-UHFFFAOYSA-N 452.576 3.853 0 40 JHAB COc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2nccn2C)cc1 16472866 YPYDRGYNAOEYCS-HSZRJFAPSA-N 482.606 3.513 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc2)C[C@@H](C)O1 16810151 XPWAEVYPOSOXMW-BETUJISGSA-N 465.984 4.000 0 40 JHAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCc3ccccc3)nc2O)cc1 17271348 RLBDKUPNCYQMAR-UHFFFAOYSA-N 485.631 3.809 0 40 JHAB CCn1c(SCC(=O)OCC(=O)Nc2cccc3nsnc23)nnc1-c1ccc(Cl)cc1 19077633 HKRLUPLWEQUXOR-UHFFFAOYSA-N 488.982 3.897 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1C 20008843 GTEOVCLAHOWFCU-NRFANRHFSA-N 460.502 3.810 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20019465 AKUGPRXIBCKULA-OAHLLOKOSA-N 469.401 3.640 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)c(Cl)c1 20110823 LKBBUWCWPAMYCR-SFHVURJKSA-N 456.923 3.839 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccccc2)n3C)cc1 20412898 CGYKEHYTEDNHDT-UHFFFAOYSA-N 458.518 3.572 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 22233622 CBDYLNWUQGZWAZ-UHFFFAOYSA-N 472.494 3.538 0 40 JHAB C[C@@H](NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 22912785 KXXCKOWWJASKJT-QZTJIDSGSA-N 462.516 3.527 0 40 JHAB Cc1cc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)n([C@@H]2CCS(=O)(=O)C2)n1 24835990 IOFPLUPLQMBPFY-HXUWFJFHSA-N 461.547 3.656 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1 24928286 YANBACXVWHIASA-MRXNPFEDSA-N 484.449 3.963 0 40 JHAB CSCC[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)NCCc1c[nH]c2ccccc12 25106877 PCZOMPQRMAQGTK-HXUWFJFHSA-N 465.579 3.766 0 40 JHAB biogenic CCOC(=O)c1cc(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc(C(=O)OCC)c1 25395048 CYFVEWUUWKNROU-JXMROGBWSA-N 491.443 3.837 0 40 JHAB O=C(OCc1cc(Cl)c2c(c1)OCCCO2)c1sccc1S(=O)(=O)N1CCCC1 25856038 FXLZGIBBOIVHSA-UHFFFAOYSA-N 457.957 3.704 0 40 JHAB CCCNC(=O)CSc1nnc(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)s1 26219397 CEYGBNKNVVFXBG-JTQLQIEISA-N 455.656 3.925 0 40 JHAB CCOC(=O)CSc1nnc(NC(=O)[C@H](C)Oc2ccc(F)cc2Br)s1 32636181 UAEAKQAVEJJELU-QMMMGPOBSA-N 464.338 3.501 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@@H](C)NC(=O)OCc2ccccc2)CC1 32748084 WICUOLAEPWJZRR-MSOLQXFVSA-N 452.580 3.816 0 40 JHAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc12 33255067 LXSLRVCLFMUTFL-UHFFFAOYSA-N 485.953 3.610 0 40 JHAB CCOc1cc(C(=O)NCCOC)cc(I)c1OCc1ccccc1 33659657 DWUDPTJVDXWOPE-UHFFFAOYSA-N 455.292 3.645 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)OCc1ccccc1 36685845 SYMVAVZKCRPBND-UHFFFAOYSA-N 450.520 3.847 0 40 JHAB O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NCc1nc(-c2ccccc2)no1 38488138 DUXCUZPZNZPTOE-UHFFFAOYSA-N 451.483 3.834 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 38757322 IRLVHHLZSOYDPU-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)cc1OC 40150106 PTNXMVFNGARLPI-OAQYLSRUSA-N 488.588 3.935 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(Cl)c1 44950007 JETLECIXXUJPMQ-UHFFFAOYSA-N 489.775 3.684 0 40 JHAB O=C(c1ccco1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 44974800 OEZFIDVOQKMKLH-UHFFFAOYSA-N 487.921 3.976 0 40 JHAB CCCCn1nnc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)n1 57316632 VIBYYBNUTOSWRQ-UHFFFAOYSA-N 463.361 3.524 0 40 JHAB COc1ccccc1N1CCN(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1 57331889 GSODTTHBQGNHKT-UHFFFAOYSA-N 450.608 3.833 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607052 LBFPDDVUASOZQG-QHCPKHFHSA-N 476.556 3.598 0 40 JHAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)cnc23)c1 67235667 ULWCUIJUZNBEGS-UHFFFAOYSA-N 452.898 3.711 0 40 JHAB CCn1cc(C(=O)N[C@@H](C)c2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338560 XRFBCZWSDGCVJD-NRFANRHFSA-N 495.649 3.522 0 40 JHAB COc1c2c(cc3c1[C@H](CC(=O)c1c(O)c(OC)c4occc4c1OC)N(C)CC3)OCO2 95344624 MUDSTJXEMMTBCM-AWEZNQCLSA-N 455.463 3.695 0 40 JHAB biogenic COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCNc3ccccc3C)C2=O)cc1OC 96585612 GVIPTMASPFNIDQ-RCCKNPSSSA-N 469.563 3.667 0 40 JHAB N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCc1ccc(S(N)(=O)=O)cc1 102721113 VOYRAWXCNDGEES-UHFFFAOYSA-N 474.995 3.916 0 40 JHAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cc1 113482377 CPLHDGOQAYIZAB-ZIAGYGMSSA-N 478.437 3.687 0 40 JHAB COC(=O)C[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(F)c(Oc2ccccc2)c1 199417179 WTVPMUAXEGBTIZ-NRFANRHFSA-N 476.460 3.635 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222520948 RAIDCDLPPJAFTL-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 222599481 NBEPLTUUVLBEQQ-DOTOQJQBSA-N 466.987 3.635 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223053816 BHJOYKOJSJOCOH-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223064546 JPRNHLQQSKSGSN-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 223315913 KSLVBPQETGCTOT-HXUWFJFHSA-N 469.365 3.943 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225097509 YAVMIUJYWQOPOV-XMMPIXPASA-N 487.666 3.875 0 40 JHAB CCc1ccc(S(=O)(=O)N2CCC(COc3ccc(Cl)cc3)(CC(N)=O)CC2)cc1 257219708 DHUQMJHMIYVPEW-UHFFFAOYSA-N 450.988 3.628 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2cccn3nccc23)CC1 257252563 JVEYLHAACKLXLB-JOCHJYFZSA-N 462.594 3.530 0 40 JHAB CC(C)NC(=O)c1cccc(-c2ccccc2CC2(C(=O)NCCN(C)C)CCOCC2)c1 257260900 LEYRWGJMUBRMRZ-UHFFFAOYSA-N 451.611 3.509 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1 260723247 XMEFIXGDAMLBPM-GHTZIAJQSA-N 466.655 3.741 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408620408 JMYROLJZMZGPIG-UHFFFAOYSA-N 494.569 3.941 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 408628065 SLZWIJLGBLOSPO-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OC)c(OC)c3OC)C(=O)O)o2)c1 408631572 FRNKWLQLXHFTGD-YVLHZVERSA-N 474.491 3.997 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]12 408645142 HLPUUGHJBDOOQK-IQVOZAENSA-N 454.885 3.916 0 40 JHAB O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 408659281 KLTVCUIVXYAQFU-FLXYZCAYSA-N 499.313 3.592 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5)C4)c3)C(=O)[C@@H]2C1 408668114 QWHVKGJWFYVKOA-OFAXGOBFSA-N 458.514 3.799 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c(OC)c1 408670469 QGFDAIPFYGIUAO-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB COc1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 409024189 BBMZPHVLWMZCRU-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 409059367 WUEZLHDRTOFFRI-SXGWCWSVSA-N 467.330 3.855 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 409141217 HUEBMQWAUDQXSZ-OAHLLOKOSA-N 451.976 3.581 0 40 JHAB CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 409193391 JUCFHCUMPUWDQG-OQLLNIDSSA-N 452.223 3.532 0 40 JHAB CC(C)NC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643575534 LTNNMGGPUJSXBC-UHFFFAOYSA-N 451.611 3.825 0 40 JHAB O=C1CN2CCN(C(=O)C3CCCC3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594764 WPSHVQSBMRJXPE-LJQANCHMSA-N 455.505 3.666 0 40 JHAB CN1C(=O)[C@]2(CCCN(C(=O)c3cc(-c4ccccc4F)no3)C2)C[C@@H](O)[C@@H]1c1ccccc1 2037873328 ALNKINANQLAFHR-VIICAESSSA-N 463.509 3.667 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)ncn1 945083 LSEHWWUELQYVBM-UHFFFAOYSA-N 453.307 3.845 0 40 JHAB CCOc1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)cc1 1221417 BMYXNAHRRKSWAI-UHFFFAOYSA-N 484.969 3.899 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccsc3)c(=O)n2[C@H]1c1ccccc1 2183698 KFKAJNXYZPUCNE-WNPPMXKSSA-N 472.591 3.997 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1OC 2652348 KAWXCPHGHSWUOW-UHFFFAOYSA-N 452.463 3.961 0 40 JHAB CCOC(=O)c1cc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc(C(=O)OCC)c1 3339225 QHHLDCWCNFJDEK-UHFFFAOYSA-N 483.304 3.725 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1F 3368275 XIXDSTQXPLYXCS-UHFFFAOYSA-N 464.421 3.563 0 40 JHAB COc1ccccc1C(=O)N1[C@@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N[C@H]2CCCC[C@@H]21 8671057 DJDDTYQCCFQBQZ-JBACZVJFSA-N 469.969 3.938 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)cc1 9073565 QBKROFLHXSLKFJ-MRXNPFEDSA-N 490.994 3.755 0 40 JHAB COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)N2CCCC2)cc1 9156430 VEXAUDUHFAGRIP-NIVBKCCZSA-N 497.661 3.661 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nnc(C3CCCCC3)s2)n1C 9289789 DJJGQSAAXVROKN-CQSZACIVSA-N 485.639 3.936 0 40 JHAB CCOC(=O)c1cccc(N2COc3c(cc4c(C)c(CC(=O)OC)c(=O)oc4c3C)C2)c1 9344363 QKRHJJFQOXXPTO-UHFFFAOYSA-N 451.475 3.659 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1 9508093 WRFGNTGMUZETOV-UHFFFAOYSA-N 463.567 3.885 0 40 JHAB CCSc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1 9509096 OBEWGAGYAVRGNV-UHFFFAOYSA-N 458.656 3.556 0 40 JHAB CCOc1ccc(CC(=O)NCCc2csc3nc(-c4ccc(OC)c(OC)c4)nn23)cc1 9568941 GQLONYQBHJREAK-UHFFFAOYSA-N 466.563 3.775 0 40 JHAB CC(C)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 9587526 OQHDRIZRZHBXIQ-UHFFFAOYSA-N 456.520 3.677 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3N3CCCC3=O)cc2)cc1 9613809 AWIZQXKZAPEAEG-UHFFFAOYSA-N 493.585 3.964 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(CCc1cccs1)Cc1cccs1 9780050 UJUZTLMHUAVTMB-UHFFFAOYSA-N 476.645 3.716 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1cccc(S(=O)(=O)N2CCCC2)c1 9781849 JTDGBUHBZRYCTM-UHFFFAOYSA-N 464.469 3.928 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(I)cc3)cc2)nn1 9787094 YIOJNIDWZVHRRR-UHFFFAOYSA-N 493.326 3.794 0 40 JHAB C[C@@H](Sc1nc(Nc2ccccc2Cl)c2ccccc2n1)C(=O)N[C@H]1CCS(=O)(=O)C1 9871058 JMQIQXPKHJNNKP-KGLIPLIRSA-N 477.011 3.811 0 40 JHAB O=C(Nn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)C1(c2ccc(Cl)cc2)CCCC1 10251831 YRYABSMGHHWTRT-UHFFFAOYSA-N 451.889 3.957 0 40 JHAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 10614363 XRZZVSOLAULHDX-QGZVFWFLSA-N 471.604 3.698 0 40 JHAB CCN(CC)CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2cc3c(cc2s1)OCO3 12140878 XGBJXLIFAOSKLB-UHFFFAOYSA-N 494.573 3.667 0 40 JHAB COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)cc1OC 12415235 CKUGMWRWVYZTDS-UHFFFAOYSA-N 463.943 3.976 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C(F)(F)F)c3)[C@@H](C)C(=O)NC(C)(C)C)n2)o1 12476504 HTGMCQHIAXPDPB-AWEZNQCLSA-N 478.475 3.597 0 40 JHAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)NCc1ccccc1F 12508356 SRNWOZRDMJULHI-DEOSSOPVSA-N 491.494 3.647 0 40 JHAB C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 12688141 HBSOQWGROQSWGE-OAQYLSRUSA-N 497.686 3.958 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 12695260 SACQBQRAYABNSP-UHFFFAOYSA-N 483.550 3.828 0 40 JHAB Cc1ccccc1N(CC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)S(C)(=O)=O 12764988 CYQHKWKNLLOIRO-UHFFFAOYSA-N 488.613 3.989 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1C 13134144 LDRGTIFLQXHCHA-HKUYNNGSSA-N 480.517 3.557 0 40 JHAB O=C(NC[C@@H](O)c1ccccc1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 13721942 ZKCGILICYLBSPA-LJQANCHMSA-N 471.535 3.700 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1SC(F)F 14077824 QIXUMIWWOZISLH-UHFFFAOYSA-N 484.546 3.971 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1ccc(-c3ccc(Br)cc3)o1)C2=O 15543971 CJISCRTYOPYRBY-PEBXRYMYSA-N 474.355 3.826 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 16755754 HHSGJHWESAIYEZ-UHFFFAOYSA-N 481.365 3.664 0 40 JHAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccncc1 16755878 IHAGCYZJJVAPFS-UHFFFAOYSA-N 462.379 3.822 0 40 JHAB CCN(CC)Cc1ccc(CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1 16780750 FSTKRVYFHKSGMU-UHFFFAOYSA-N 494.455 3.662 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)CC1 17952143 WZWBCIMCVMLNEC-SFHVURJKSA-N 471.627 3.540 0 40 JHAB Cc1ccccc1[C@@H](C)NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 17964255 XCQAMEJMRALHKU-QGZVFWFLSA-N 452.532 3.693 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2cccnc2Nc2ccccc2OC)c1 18250705 ODQUSGKPRRWNKS-INIZCTEOSA-N 465.506 3.885 0 40 JHAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1nc2ccccc2c(C)c1Cl 19420275 XYHVCOUXGMCHNT-SANMLTNESA-N 493.947 3.865 0 40 JHAB Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20112377 PDWIUFPENHGMHY-UHFFFAOYSA-N 465.413 3.616 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1 20235672 ZHSNWSRQWQDHJN-UHFFFAOYSA-N 454.504 3.536 0 40 JHAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)n2)C1 22294999 REPVYWFLCNTWKW-XHSDSOJGSA-N 462.641 3.584 0 40 JHAB Cc1cc(C)cc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3sc(N4CCOCC4)nc3c2=O)c1 23108790 QWPFTRRUZPUTCE-UHFFFAOYSA-N 493.564 3.751 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)cc1 23989365 HVHJBXWVKYRKPU-UHFFFAOYSA-N 480.615 3.772 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@@H](C)c2ccc(F)cc2F)cc1 24039110 OWOOONCANGUUCI-LHSJRXKWSA-N 450.507 3.588 0 40 JHAB O=C(N[C@H](CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccccc1)c1ccccc1 24301055 NATNJEFSIZPZLO-AREMUKBSSA-N 469.585 3.827 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606691 UCKBTBOMSSFEPX-GOSISDBHSA-N 475.636 3.804 0 40 JHAB CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 26113953 ZXMYRKBIOBMJKW-UHFFFAOYSA-N 455.605 3.531 0 40 JHAB NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)ccc1Cl 29338711 WKKNHEBOTQJMGN-UHFFFAOYSA-N 465.865 3.770 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)cc2NC1=O 29770939 PNYHNFJOTPAWQF-XXFAHNHDSA-N 451.426 3.866 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)cc1Cl 33788424 XKWKFYYMBNDJRE-GRSHGNNSSA-N 487.921 3.935 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc2c(=O)n(-c3ccc(F)c(F)c3)ccn12 35447945 LVRNYSCBTJQCBH-UHFFFAOYSA-N 451.458 3.923 0 40 JHAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCC(c1ccccc1)c1ccccc1 36589962 WAXNZGWTNUGUFL-HSZRJFAPSA-N 485.540 3.769 0 40 JHAB CC[C@H](C)/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 49586715 QNYUQNVSWRKKLS-LYOXDBPRSA-N 459.627 3.569 0 40 JHAB biogenic CC(C)c1ccc(NC(=O)[C@H]2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(F)(F)F)cc1 57270881 MKKCJCRPBOPXRZ-VQTJNVASSA-N 461.484 3.639 0 40 JHAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCCc2ccc(Cl)cc2)c1=O 57489794 FUEDJZAVOJRWMT-UHFFFAOYSA-N 453.951 3.535 0 40 JHAB O=C(c1ccc(CN2CCCCC2)o1)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1 57730296 YQLFZWRUBVOCBE-UHFFFAOYSA-N 462.476 3.742 0 40 JHAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)c1ccc(OC2CSC2)cc1 57730833 VNGQXIYFPNEUOC-LJQANCHMSA-N 465.575 3.622 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2CCN(c3nccs3)CC2)c(Br)c1 62360698 YGROLWGUSIMLFS-UHFFFAOYSA-N 474.222 3.737 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985858 RLEBLSJNFLOCOO-QHCPKHFHSA-N 480.542 3.685 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21 67694996 NPMNNWUFGLRUIM-UHFFFAOYSA-N 491.569 3.705 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 107861186 DIYGQMBSPNXJRG-MRXNPFEDSA-N 453.568 3.662 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1Cl 216435409 LHAUSFIMVJGGBO-UHFFFAOYSA-N 491.013 3.705 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 222687135 MCVVYDBCQDPCII-INIZCTEOSA-N 466.987 3.843 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223011347 HZNVNJISNDZWBE-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223052391 ZHECNIMORDOWCU-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223065158 CXVPEVQPWRLLEH-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccccc1 223473555 HWSYLKJCVUCLKA-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB C[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223687858 UJWKPMXKPKWILL-MRXNPFEDSA-N 453.004 3.987 0 40 JHAB CCCc1ccc(OCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 223716016 BNMYEGDFUKFKPX-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB C[C@H](CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 223858745 LGFNFEGUTAFFKA-GOSISDBHSA-N 484.549 3.712 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccc(F)cc1 224561886 IGNFTASGSMFACX-UHFFFAOYSA-N 454.523 3.759 0 40 JHAB COc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224931412 JZFHBWYPBMKPOY-IBGZPJMESA-N 454.567 3.949 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 225533796 ZETZBNVAGBRBTD-UHFFFAOYSA-N 462.568 3.837 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225697030 PLMPEKXVJLJDAN-NRFANRHFSA-N 491.053 3.746 0 40 JHAB CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)s1 225753449 XNGOUUYOYDCUKQ-UHFFFAOYSA-N 464.619 3.876 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCCCC2)s1)c1ccc(Cl)cc1Cl 225804031 AZQUIYGQLMMLMF-UHFFFAOYSA-N 492.454 3.642 0 40 JHAB COc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCOCC3)n2)cc1 225931032 DUPMMLPFIVXHSA-UHFFFAOYSA-N 451.552 3.601 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 252499246 RXSCUXIBEQNIHI-QHCPKHFHSA-N 475.511 3.658 0 40 JHAB COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccc(-n3cccn3)nc2)C1 257245194 IOMCPNMCJNAIAH-IBGZPJMESA-N 456.506 3.878 0 40 JHAB CC(=O)N[C@H](C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1)[C@@H](C)OC(C)(C)C 257288732 PVKLVULNENVUQN-FBCMHIKGSA-N 472.626 3.861 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccccc3C[C@H]2C)cc1OC 260825479 GQTYVFGUHHRBAD-HXUWFJFHSA-N 494.613 3.915 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408648396 YALGLWGHKOCMIF-FJSPMQPASA-N 478.932 3.834 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408671707 ZZUZFUZKWXCWAU-KDIGXEEGSA-N 464.905 3.755 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408974924 FYCCZQZOJSYZPU-FQWPPLDYSA-N 494.638 3.919 0 40 JHAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(C)cc2)cc1 409054700 BBLYAFJAVKIZRR-VNGKGULCSA-O 493.381 3.782 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409194235 IIAKCHHPLMABLY-STZFKDTASA-N 487.512 3.814 0 40 JHAB O=C(NC[C@@H](O)COc1ccc(C(F)(F)F)cc1)N[C@@H](c1ccccc1)c1nccs1 510593681 AGOWQSJFWCIGKZ-AEFFLSMTSA-N 451.470 3.990 0 40 JHAB O=C(Cc1cccc(F)c1)NC[C@@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3CN12 585110065 CYTPMNQJGHBCQQ-ZEQRLZLVSA-N 458.537 3.573 0 40 JHAB Cc1ccccc1O[C@H](C)C(=O)N1CCN(C(=O)c2ccccc2OCc2ccncc2)CC1 1629033106 PZXVKKRMCLIJLT-OAQYLSRUSA-N 459.546 3.721 0 40 JHAB Cc1nc(C(=O)N2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)c(C(F)(F)F)o1 2037988410 FHQQRMLPNMFALP-FQEVSTJZSA-N 455.408 3.569 0 40 JHAB Cc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)NCc4ccccc4)cc3C[C@H]2C)cc1 1083562 CQYCBJSFPNNIFK-GOSISDBHSA-N 456.589 3.613 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375107 ZWAUJKXRSSTKDF-QFIPXVFZSA-N 494.621 3.910 0 40 JHAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(Cl)c4)c(=O)n32)cc1 1812327 ONFQZCUTCIPLCN-WLJFKGHSSA-N 482.989 3.849 0 40 JHAB CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12 2125069 OCLCWAFCRIVZTE-SFHVURJKSA-N 455.532 3.545 0 40 JHAB biogenic O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccc2c(c1)OC(F)(F)O2 2636384 QGPIXMSHBJINPO-UHFFFAOYSA-N 496.469 3.666 0 40 JHAB CSc1nc2ccc(NC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)cc2s1 3444101 PNBLCDQRKUBMLK-IBGZPJMESA-N 493.632 3.731 0 40 JHAB CCOc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6089907 LUCPXQCKIQLYJU-UHFFFAOYSA-N 496.633 3.849 0 40 JHAB CC(C)C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6190455 BEPCKZUZAOUCOF-QGZVFWFLSA-N 492.045 3.594 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8724306 AURWJFWPFFTXGD-OAQYLSRUSA-N 483.569 3.602 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1 8778964 NBUAJDWFMLMVEY-KRWDZBQOSA-N 495.557 3.731 0 40 JHAB O=C(/C=C/c1cccc(Br)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8861991 USANSSIFGWKAOI-AKYRVGECSA-N 461.381 3.607 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 8966084 VGDRKJQNYYYRCP-FQEVSTJZSA-N 496.585 3.693 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)[C@H](c3ccco3)C2)cc1 9217655 OMYANOQTDUZLNG-VWLOTQADSA-N 499.571 3.946 0 40 JHAB CN(c1ccc(C(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)cc1)S(C)(=O)=O 9217794 UEWUFICSEALSSD-UHFFFAOYSA-N 468.531 3.631 0 40 JHAB COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1OCC(C)C 9252557 GJILZDHCLGZYFG-PKTZIBPZSA-N 462.550 3.655 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9284613 GPPWFKSMNKCYAK-UHFFFAOYSA-N 479.484 3.713 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1C 9365859 NBLJUNHXTZDJBB-SFHVURJKSA-N 466.563 3.718 0 40 JHAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 9439480 SWCKAHWZXXTBHO-UHFFFAOYSA-N 481.574 3.686 0 40 JHAB O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccc(Cl)cc1 9442431 LWZJAHAYSPEKCA-UHFFFAOYSA-N 490.990 3.951 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1 9448094 YOCCQOILHIJRSN-UHFFFAOYSA-N 484.559 3.881 0 40 JHAB COc1ccc(-c2noc(COC(=O)c3cc(CN4C(=O)c5ccccc5C4=O)ccc3OC)n2)cc1 9464894 DADIFCFAZHQTNM-UHFFFAOYSA-N 499.479 3.907 0 40 JHAB CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1 9519810 YUQXGKORVLIIMT-UHFFFAOYSA-N 497.617 3.855 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)C(O)(c3ccccc3)c3ccccc3)cc2)CC1 9556525 DXYODDAPNAGNQJ-UHFFFAOYSA-N 486.568 3.977 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n2C)c1 9631110 HFWATQHXQNZWID-UHFFFAOYSA-N 485.635 3.696 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCS[C@@H]3c3ccccc3F)nnc2N2CCOCC2)cc1 9647363 LVADWTRIRSXWHD-JOCHJYFZSA-N 499.637 3.918 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2-n2cccc2)cc1 9737839 LSZIDKLCLASBKM-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 9739598 WTFNZTYSTRZKSY-UHFFFAOYSA-N 469.607 3.742 0 40 JHAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9749026 DSJOANYHMVCQQK-JOCHJYFZSA-N 471.623 3.608 0 40 JHAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9781282 RJJADCXWGWWGEQ-UHFFFAOYSA-N 485.635 3.871 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 9781521 XIMVXUWASKYLAT-NRFANRHFSA-N 462.575 3.850 0 40 JHAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)NC[C@H]4COc5ccccc5O4)o3)cc2C1 9882956 MFWNLNKTMMNKKV-HIFRSBDPSA-N 457.577 3.971 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 12342387 ASVRFKIOTAJDIC-DEOSSOPVSA-N 472.614 3.804 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)no1 12508179 VLCXBKMYIUVSIR-UHFFFAOYSA-N 462.336 3.891 0 40 JHAB Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 12812692 OESAFHBUWOELGU-UHFFFAOYSA-N 455.001 3.790 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)CC2)cc1 12868943 XKPGXVWEENVUNJ-UHFFFAOYSA-N 467.591 3.733 0 40 JHAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NCc1ccccc1 12879878 PDUVUADGMIDZAA-QGZVFWFLSA-N 486.619 3.708 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3cccnc3)n1Cc1ccco1)OCO2 13150039 HBZIHTIOWKYVQN-UHFFFAOYSA-N 477.502 3.644 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(-c4cccnc4)n3)c2)CC1 13759330 KFSQCPOHJATULL-UHFFFAOYSA-N 457.577 3.836 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 13787596 NRTFNFICVDMJJL-DSITVLBTSA-N 490.512 3.772 0 40 JHAB Cc1nn(Cc2ccccc2)c2sc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 14818995 ATWDQUMUFSNSKH-XMMPIXPASA-N 459.531 3.567 0 40 JHAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CC[C@H]1Cc2ccccc2NC1=O 14849563 AOHQLBKSFLANPV-INIZCTEOSA-N 452.942 3.906 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)nc1C 14866203 YPIJYJLNVHWOSF-ZIAGYGMSSA-N 465.597 3.547 0 40 JHAB O=c1cc(CN2CCN(c3nc(-c4ccccc4)c4ccccc4n3)CC2)nc2sccn12 15143817 DTDGXRKBQICSPR-UHFFFAOYSA-N 454.559 3.688 0 40 JHAB O=c1/c(=C\c2ccc3c(c2)OCO3)n2c(-c3ccc(Br)cc3)nnc2n1-c1ccccc1 15230856 JCFHUVGALVIWIE-XDHOZWIPSA-N 487.313 3.586 0 40 JHAB O=C(COc1ccc(F)cc1)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 15772015 ABAONKRAOCVGEJ-UHFFFAOYSA-N 494.504 3.542 0 40 JHAB Cc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)c1 17057474 ZLSJYJQIKNDMBX-CLJLJLNGSA-N 452.558 3.857 0 40 JHAB biogenic CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2)cc1 18004120 WGPAFVRFIOOJOQ-UHFFFAOYSA-N 497.573 3.605 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C12CC3CC(CC(C3)C1)C2 19077141 RGMUHFPTBZCDSR-CZVHJPAMSA-N 488.679 3.956 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1 19499628 WWWIBCLGMNAXSH-QHCPKHFHSA-N 458.566 3.816 0 40 JHAB CCCOc1ccc([C@H]2[C@@H](C(=O)OCC)C(=O)N(CCCOC)c3nc4ccccc4n32)cc1 19818435 RTVCIDBKBURAIC-PKTZIBPZSA-N 465.550 3.977 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 19941466 BNPIBZNEDMHDKO-VWLOTQADSA-N 475.641 3.978 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3OC)cc2c1 20109210 ZWOYKCWDOVILAK-UHFFFAOYSA-N 478.593 3.856 0 40 JHAB CC(C)C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21577012 XPEJZUATNJJOEA-UHFFFAOYSA-N 450.564 3.864 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1OC 22021397 PIUUBCGWJBWSKP-UHFFFAOYSA-N 476.532 3.605 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 22525815 FKWBMCVQMLTOOE-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)c1 22907992 WZFWZFTYPYHSNC-FQEVSTJZSA-N 458.605 3.843 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnc3ccc(C)cn3c2=O)CC1 23099008 SOGMPMFOLIMDJN-OAQYLSRUSA-N 465.525 3.731 0 40 JHAB O=C(c1cc2c(nc3sccn32)s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 25151958 WEMRKDXDWVUXSY-UHFFFAOYSA-N 497.005 3.772 0 40 JHAB CC(C)(CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCc2ccccc2C1 25463641 UFPRXEXAIWAYCA-XDJHFCHBSA-N 481.662 3.652 0 40 JHAB NC(=O)COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1 27664563 XJQMAJCOUSYIIF-RUZDIDTESA-N 472.476 3.531 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)c1ccccc1OC(F)F 28055246 PYLKEPLSCAMTLX-LLVKDONJSA-N 452.401 3.620 0 40 JHAB CN(CC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)S(=O)(=O)c1cccs1 32721813 MYHDZDLHWSILQG-FERLNZQHSA-N 452.601 3.782 0 40 JHAB CS(=O)(=O)Nc1cc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)ccc1F 32908040 FAJSTDWIQBVKBH-NRFANRHFSA-N 454.479 3.904 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325734 YJEZZDPAHQKFGY-NRFANRHFSA-N 476.602 3.980 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 33598686 AUEZSPHAGNXJIJ-KBSHCFNASA-N 454.460 3.579 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 35312758 SHPDXXCBRKSNJL-UHFFFAOYSA-N 466.607 3.784 0 40 JHAB Cc1ccc2c(c1)N(C(=O)CSc1nnc3n(CCC(C)C)c(=O)c4sccc4n13)CCO2 35531676 DNCVKTCXMNVXDC-UHFFFAOYSA-N 483.619 3.978 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)cc1 41158086 UZVWZXAVEONMGL-QGZVFWFLSA-N 468.531 3.689 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1 57494571 VASNQZDUQQMKSP-UHFFFAOYSA-N 451.479 3.503 0 40 JHAB CCCN1CCc2nc(SCC(=O)Nc3ccc(Br)cc3F)nc(O)c2C1 67291753 VJULFXPSCXEZDI-UHFFFAOYSA-N 455.353 3.583 0 40 JHAB C[C@H](C(=O)N1CCc2ccccc2C1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 67898956 TXDRMWMIMAYHRD-VTCSNHFDSA-N 490.648 3.619 0 40 JHAB biogenic,in-vitro O=C1[C@H]2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@@H]2C(=O)N1c1ccccc1 100869468 RYSRMNZBRQVREE-ZCNNSNEGSA-N 450.292 3.895 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1)c1ccc(S(C)(=O)=O)cc1 222997655 OOESUIHEZVJAEG-GOSISDBHSA-N 484.665 3.836 0 40 JHAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223195822 DMVHIFSORFNZOL-LOSJGSFVSA-N 477.634 3.576 0 40 JHAB CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)c(Br)c1 223490687 AHCYIWNGFWYIQM-HXUWFJFHSA-N 461.400 3.986 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223668575 HYNQBOQUYRDNAZ-SFTDATJTSA-N 451.504 3.575 0 40 JHAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 223999616 OZOYMNBSAGFZPV-HSZRJFAPSA-N 452.532 3.736 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224088519 AAJIGUPJGQNJKD-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224735163 RVNYNSYAZGOELY-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224766346 IDBCZEFSZITQFT-QHCPKHFHSA-N 481.568 3.782 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225187653 PHKUQNZXVFKPKN-XMMPIXPASA-N 487.666 3.875 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H]2COc3ccccc3O2)ccc1C 225250712 FFCXDOWQNLEKMN-IBGZPJMESA-N 452.532 3.674 0 40 JHAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1 225277446 LXAJVCZKBPYZCH-HSZRJFAPSA-N 480.586 3.839 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225550522 OJCFWNQSGZFMFZ-LJQANCHMSA-N 494.057 3.828 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225619301 DTFMJECINXTODM-UHFFFAOYSA-N 468.548 3.710 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)s1 225751833 UXLAHMLSJWVHBF-SFHVURJKSA-N 490.632 3.944 0 40 JHAB COc1cccc(OC)c1CCC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21 225993271 RLTZFPKTEGODCW-AREMUKBSSA-N 474.557 3.790 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1 260778736 JVNAAAQNRKBENS-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260808218 HGAYOCJLUNNLML-HRAATJIYSA-N 464.584 3.525 0 40 JHAB COc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O 260945463 VGRQMYNLPJLTIW-GOSISDBHSA-N 456.564 3.507 0 40 JHAB COC[C@H](C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408619387 HNPAOLSSHLEFNY-AWEZNQCLSA-N 475.394 3.657 0 40 JHAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408655773 MCUUFGFUKSPKGR-AWEZNQCLSA-N 479.316 3.705 0 40 JHAB COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 408921838 YFRRTMSWUUFPBG-UHFFFAOYSA-N 450.626 3.847 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2cccc(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409370420 QNHYGZNUUUTYRM-UHFFFAOYSA-N 486.981 3.948 0 40 JHAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCc1ccccn1 524729845 LRYVZSSUCGVQAB-SFHVURJKSA-N 458.470 3.503 0 40 JHAB biogenic O=C(c1cncc(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1)N1CCO[C@@H](c2ccc(F)cc2)C1 613532186 NPBZMLPFBHRXTL-PLQXJYEYSA-N 493.510 3.787 0 40 JHAB CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)CCC3CCC3)CC2)C1=O 643587892 PZVDOJMIDHBVKC-UHFFFAOYSA-N 469.626 3.627 0 40 JHAB COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCC(C)C)c(=O)[nH]c2cc1OC 895880 GAHLLNFZKHOTFM-UHFFFAOYSA-N 483.590 3.807 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)cc2)cc1OC 1082392 GHMCABYXAWXDME-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB O=C(CCC1CCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 1324456 YMCPUXVGYSUYPK-UHFFFAOYSA-N 468.989 3.893 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccnc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1339434 SEFWBITZQFMTRQ-SANMLTNESA-N 498.518 3.645 0 40 JHAB COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C(F)(F)F)c1 2724040 JELLRORTVCNWNA-UHFFFAOYSA-N 456.471 3.543 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 2864750 ISGXIWMNSPALID-RUZDIDTESA-N 461.587 3.725 0 40 JHAB Cc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c(S(=O)(=O)N2CCCCC2)c1 3236593 GTYPWXQNRVAVRS-UHFFFAOYSA-N 482.587 3.645 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1Cl 3339233 KTQKWNCIIUTLEO-UHFFFAOYSA-N 478.781 3.713 0 40 JHAB CCOc1ccc(NC2=C(C(N)=O)C(=N)[C@@H](C(=O)Nc3ccc(Br)cc3)S2)cc1 5926766 JZZWFKOBGILJMI-KRWDZBQOSA-N 475.368 3.730 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 8710695 QRAWMPDKWVZKEX-UHFFFAOYSA-N 480.634 3.915 0 40 JHAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9184982 FLIVQCAFHQDNDM-WZYRSQIMSA-N 470.916 3.857 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(O)c3)C2=O)ccc1Cl 9234186 HOZORWVPHGBFAU-CAOOACKPSA-N 476.894 3.516 0 40 JHAB Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1 9289824 LXWKOGPNSRJUKH-UHFFFAOYSA-N 489.602 3.765 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cs1 9362447 GEGMVERBSIBCDB-UHFFFAOYSA-N 499.614 3.972 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@H](c3ccccc3)C2)c1 9381023 PLSLSVYFUMMOEL-DEOSSOPVSA-N 499.614 3.997 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4Cl)CC3)cc21 9550326 LWSSTWFWGXNQBX-UHFFFAOYSA-N 485.943 3.794 0 40 JHAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)oc2c1 9565575 FNIWIUYXLKXXAG-UHFFFAOYSA-N 455.517 3.540 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2=O)c1 9576364 PJGPAPVHKCFOQF-MHZLTWQESA-N 481.512 3.660 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)NC(=O)N[C@@H]1C 9579793 WFUPHLPDFWPHEK-CQSZACIVSA-N 467.526 3.684 0 40 JHAB CC(=O)CCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1c(C)cccc1C 9671090 SSODGTOFONJVDK-UHFFFAOYSA-N 458.609 3.873 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc3c(c1)OCO3)n2CC 9716149 MOOIGMCTLHOCHR-UHFFFAOYSA-N 490.607 3.546 0 40 JHAB O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(C(=O)c2cccs2)CC1 9744156 DLMHAPIFOSIDQE-DHZHZOJOSA-N 472.570 3.973 0 40 JHAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 10207886 GFZJGJYAMMLWET-HSZRJFAPSA-N 468.573 3.736 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N(CC)CC(=O)NC(C)C)nnc2-c2ccccc2)cc1 10240133 IUSHMMZXDMYPEN-UHFFFAOYSA-N 481.622 3.798 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 10314672 KEPKBBYIEDLBJK-UHFFFAOYSA-N 481.574 3.733 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1=Cc2cc(Br)ccc2OC1 10367010 KICYHQIJUGGOGX-UHFFFAOYSA-N 463.353 3.648 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 10443575 XTIWTAMYBFGWDC-UHFFFAOYSA-N 488.588 3.961 0 40 JHAB CCCn1c(=O)n(CC(=O)Nc2nc(-c3ccc(CCNC(C)=O)cc3)cs2)c2ccccc21 11504179 QJVSCYLLPYZTQE-UHFFFAOYSA-N 477.590 3.654 0 40 JHAB Cc1oc(-c2cccs2)nc1COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 11611197 NWDCBEHTSUYKDB-GJZGRUSLSA-N 476.576 3.866 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@H](C)C3)c12 11696184 UEAWTBMHLMGQLV-HOCLYGCPSA-N 458.609 3.700 0 40 JHAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 11913992 WIZFJAXXTWCITR-INIZCTEOSA-N 470.385 3.760 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc(F)cc1F 12180420 LPWUZUDXWADWOV-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB O=C(Nc1cnc2ccccc2c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 12509017 VYZWJUZDYBDTCT-UHFFFAOYSA-N 461.499 3.694 0 40 JHAB COc1cc(C(=O)NC[C@H](c2ccc(C)o2)N2CCOCC2)ccc1OCc1ccccc1 12622878 HDIBIFGJWCTDGQ-JOCHJYFZSA-N 450.535 3.979 0 40 JHAB O=C1NC2(CCCCCC2)C(=O)N1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 12678883 GXFWPKGKSWGIMY-UHFFFAOYSA-N 469.563 3.697 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)c(C)c1 12711006 XLSWLOJNKVMAAH-HXUWFJFHSA-N 497.646 3.949 0 40 JHAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 12743145 PJQOWNRZTQLERB-KRWDZBQOSA-N 496.961 3.962 0 40 JHAB COc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 12764462 YWKWSAPNPRZATO-SFTDATJTSA-N 499.677 3.756 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)C1=O 12913505 KRWKKFWPCNACTQ-LJAQVGFWSA-N 498.583 3.549 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12916115 CEENUKIYCRCZDS-LJQANCHMSA-N 485.899 3.567 0 40 JHAB CCc1ccc([C@@H](C(=O)NC(C)(C)CC)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13032402 XJQBJBBBTPSHQH-DEOSSOPVSA-N 465.598 3.515 0 40 JHAB COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCCC[C@H]1C 13071303 NCIMGKFJTFSKRF-MRXNPFEDSA-N 486.619 3.953 0 40 JHAB Cc1ccc(CNC(=O)CN(C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)c2cc(C)ccc2C)cc1 13086328 CNQAOOXZAWIGKJ-NDEPHWFRSA-N 470.573 3.734 0 40 JHAB Cc1noc(C)c1CCC(=O)Nc1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 13120829 LFTLDGNKGJMOCC-UHFFFAOYSA-N 473.533 3.913 0 40 JHAB COc1ccc(C(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1S(=O)(=O)N1CCOCC1 13147889 HKGAHHDBPSSLKP-UHFFFAOYSA-N 471.531 3.560 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506090 CHLLYFNJXGFATO-DEOSSOPVSA-N 479.602 3.942 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13678460 GKFCZXNSHGKRLS-HSZRJFAPSA-N 450.516 3.625 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1Br 14009440 AYHNVLHAYDFGQA-DHDCSXOGSA-N 465.687 3.752 0 40 JHAB CCN(Cc1ccccc1)C(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 14249593 LUGLQMIXQQBGEP-HXUWFJFHSA-N 465.623 3.692 0 40 JHAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)C1 14528789 OLHRUCMWXUQEEU-IAGOWNOFSA-N 494.658 3.800 0 40 JHAB C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 15304237 KPVQQTVGEJWRKK-GOSISDBHSA-N 474.527 3.629 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCC[C@H](C)C3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992808 MUPKSMRLCLNUQX-QFBILLFUSA-N 482.606 3.647 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053508 OCFFUKXOCWYVBB-UHFFFAOYSA-N 487.495 3.789 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c(OC)c1 19860162 GLOBEBVSQGOCTO-INIZCTEOSA-N 452.960 3.538 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008907 SMXKNFVLXBSEKL-HSZRJFAPSA-N 468.575 3.931 0 40 JHAB O=C(CSc1ccc(Cl)cc1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884400 OEPQXPPATJPBQA-UHFFFAOYSA-N 498.033 3.912 0 40 JHAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc2c1 22998352 IBNAJYHUERFVPR-UHFFFAOYSA-N 454.577 3.894 0 40 JHAB CCOc1cccc(CNC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 30872296 FANQLNPHVMWKSV-UHFFFAOYSA-N 454.976 3.610 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4s3)CC2)cc1 32740981 IAAFTRNSYZVJMT-UHFFFAOYSA-N 473.620 3.754 0 40 JHAB C[C@@H]1CN(C(=O)C2CCN(Cn3nc(-c4cccc(Cl)c4)oc3=S)CC2)C[C@@H](C)O1 32926831 KGIVVXWZEFXDBD-HUUCEWRRSA-N 450.992 3.831 0 40 JHAB Cn1c(SCC(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)nnc1-c1ccccc1 33504527 GAXAGNUBUJRDNJ-QGOAFFKASA-N 497.577 3.566 0 40 JHAB O=C1C[C@H](c2ccc(OCc3c(F)cccc3Cl)c(Br)c2)N2N=CNC2=N1 38200124 IVFBGNTVSIZHBQ-OAHLLOKOSA-N 451.683 3.997 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c(F)c1 38828191 FYXVBZAJDZCLLU-LJQANCHMSA-N 489.551 3.741 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ncccc4Cl)CC3)c2c1C 48314854 BVVQAVQVEVLFIJ-UHFFFAOYSA-N 459.019 3.515 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)CC2)cc1 57316522 JUGVZLUXBYJYGF-UHFFFAOYSA-N 492.576 3.924 0 40 JHAB Cc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1S(=O)(=O)N1CCOCC1 62587439 CNAFUCONHRDSLI-UHFFFAOYSA-N 491.613 3.831 0 40 JHAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O 64791404 LKBQHYSOEPLVIV-UHFFFAOYSA-N 462.456 3.867 0 40 JHAB COc1ccc([C@H](C[C@H](O)Cc2cc(OC)c3c(c2OC)OCO3)NC(=O)c2ccccc2)cc1 78546960 UEQKOFSABRCHGN-IRLDBZIGSA-N 479.529 3.906 0 40 JHAB CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 98209755 GBDRLSCSVPGBDC-VWLOTQADSA-N 452.507 3.989 0 40 JHAB CCCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CCC1)S(C)(=O)=O 102943076 QLLLGDLEQJCPCG-VZCXRCSSSA-N 489.638 3.528 0 40 JHAB O=C1[C@H]2CCC[C@H]1CC(C(=O)N1CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC1)C2 103020445 KQXWPKZYMXXIHL-KBPBESRZSA-N 492.947 3.587 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OC(C)=O)c(Br)c3)C2=O)o1 107929465 FRIPSPCKOFCXRC-AUWJEWJLSA-N 497.685 3.500 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 113480684 XFKBDQHCNPGQJQ-IEBWSBKVSA-N 499.658 3.881 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1CCCN1CCOCC1 223169033 RCBNAIZYYSNEEB-MSOLQXFVSA-N 467.458 3.600 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224254679 LIOJSUMQNHOVFG-XMMPIXPASA-N 499.677 3.936 0 40 JHAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)s2)cc1 224637743 XYZSMKPOMKSIPJ-UHFFFAOYSA-N 486.619 3.703 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1 225611911 BUSVPNLWQIVNCC-QGZVFWFLSA-N 476.605 3.635 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 225870179 BNKDABHEAHBGOA-UHFFFAOYSA-N 454.614 3.958 0 40 JHAB S=C(NCc1cccnc1)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225939814 PGWJWDCXRCKULO-UHFFFAOYSA-N 488.665 3.675 0 40 JHAB S=C(NCCCc1ccccc1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 225965191 UWRXKPZJAXXOOI-UHFFFAOYSA-N 454.644 3.613 0 40 JHAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226013573 AMGGMDKVDRGPAF-LBPRGKRZSA-N 453.490 3.947 0 40 JHAB FC(F)(F)c1ccc(N2CCN(C3CCN(C[C@H]4COc5ccccc5O4)CC3)CC2)nc1 240122683 WGXHLKRHMPJGAM-FQEVSTJZSA-N 462.516 3.527 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@H](Cc3ccc4cc[nH]c4n3)C2)cc1OCc1ccccn1 257291066 QFMDYRZVRBVBOQ-LJQANCHMSA-N 472.545 3.877 0 40 JHAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3CCCCCC3=O)C2)n1 257306220 STIRQIZUJPHZBB-LJQANCHMSA-N 470.017 3.972 0 40 JHAB Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc4c(c3)ncn4C(C)C)C2)c2cnccc2n1 257317631 VKOPOBVSBVEMPE-SANMLTNESA-N 458.566 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc4ccccc34)C2)cc1C 260737186 KEABNSGISWFROT-NRFANRHFSA-N 452.576 3.874 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260989244 PQMFZAXLNMVPTJ-UXHICEINSA-N 491.629 3.541 0 40 JHAB CC(=O)Nc1cccc(-c2nc(SCC(=O)Nc3ccccc3I)n[nH]2)c1 408636422 AJEZBNJLHJZZEB-UHFFFAOYSA-N 493.330 3.766 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408643729 RJVAJPQOHBMZKN-JTRNISLESA-N 484.552 3.827 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1 408926889 UVQBOFGFGYKHEB-DUBROFONSA-N 497.642 3.568 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 409106643 OJWKSVVITORLPR-YBFXNURJSA-N 455.488 3.952 0 40 JHAB COc1cccc(N2CCC(O)(CN3[C@@H](c4ccccc4)C[C@@]4(C)[C@@H](O)[C@H](O)CCC[C@@H]34)CC2)c1 585283895 PQFQJQQEJCMLQA-VNFNVIIVSA-N 480.649 3.754 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1 641866261 LAYMAHLNBCESRK-UHFFFAOYSA-N 487.943 3.734 0 40 JHAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2cccc(OCCN(C)C)c2)Cc2ccccc21 643554625 MTANOSWNOLDYHO-UHFFFAOYSA-N 494.680 3.984 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1339229 OUTABHCYBVWDGM-QHCPKHFHSA-N 475.530 3.765 0 40 JHAB O=C(Cc1cccs1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 1359380 DUACJGPOOLJKSG-UHFFFAOYSA-N 486.619 3.531 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)cc12 1372931 OTPQODDGBXNUHH-JOCHJYFZSA-N 476.556 3.500 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)n1 2774126 SAMYNZKNYCXMDI-UHFFFAOYSA-N 460.943 3.874 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(O[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 3292077 FWLNJCMFHRCAOJ-KRWDZBQOSA-N 497.573 3.885 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 3555538 HWVBDKRORQKRAU-UHFFFAOYSA-N 451.548 3.531 0 40 JHAB COc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)cc1 8607276 OIRIOHUNLFLMHW-UHFFFAOYSA-N 476.514 3.646 0 40 JHAB C[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 8631528 NRRFCAMNNZRQQK-LBPRGKRZSA-N 478.876 3.550 0 40 JHAB COc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 8635927 BJYQOPMFVJADCX-PWWKTKHKSA-N 473.621 3.770 0 40 JHAB biogenic,in-vitro Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 8673833 LCBBYJJPUJUCRF-UHFFFAOYSA-N 457.577 3.573 0 40 JHAB COc1cc(/C=C(\Cl)c2nc3cc(C(=O)O)ccc3c(=O)[nH]2)cc(Br)c1O 8726155 VWCCNPFFHIGTFZ-XGICHPGQSA-N 451.660 3.835 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n1 8745933 WSZNEHIKMBEOQC-UHFFFAOYSA-N 465.517 3.501 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8779726 YZHKQBRMUVWZOX-KRWDZBQOSA-N 452.536 3.503 0 40 JHAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21 8920252 FJJCNOQBKWLTQE-JOCHJYFZSA-N 460.324 3.828 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CC3)ccc2OC)cc1Br 9130219 VOVPLDCSSFCDSC-UHFFFAOYSA-N 455.330 3.616 0 40 JHAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2 9329100 DNTGLMZZZKCSGG-UHFFFAOYSA-N 495.583 3.787 0 40 JHAB C[C@@H](Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9491723 WUBVVZNGYSGGBN-HXUWFJFHSA-N 495.601 3.726 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1 9508951 CWEAEGXWYSFGSC-UHFFFAOYSA-N 475.567 3.839 0 40 JHAB O=C(CN1C(=O)COc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 9533426 FIEPHCMJYRGIBK-UHFFFAOYSA-N 456.477 3.720 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1 9594567 FJJYEWFUCQVSDN-UHFFFAOYSA-N 461.595 3.832 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 9764098 PHTJKENYRLDEKJ-UHFFFAOYSA-N 470.572 3.556 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)cc1 9794989 TVKPNSUTIIOPLD-QHCPKHFHSA-N 467.591 3.980 0 40 JHAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(F)ccc21)Nc1ccccc1 9856775 IKXOZYOBXGLBHA-UHFFFAOYSA-N 454.454 3.751 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc(Cl)c1OC 9883757 CYDQREAKCOORGC-QPJJXVBHSA-N 488.345 3.609 0 40 JHAB Cc1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 10032306 YMCBNISOSQQACF-UHFFFAOYSA-N 492.645 3.733 0 40 JHAB CCCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nc2sc3c(c2c1=O)CCC3 11294466 GYJORLNQCWHNNJ-SFHVURJKSA-N 497.642 3.575 0 40 JHAB COc1cccc(-c2nc(CSc3nnc(N4CCOCC4)n3C3CC3)cs2)c1OC 11368922 MOXUZBNEJRDPJA-UHFFFAOYSA-N 459.597 3.883 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O 11666285 CFRLCKIKFLVMIN-UHFFFAOYSA-N 495.630 3.928 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1 11916033 ILJUKTZVVXTHSJ-UHFFFAOYSA-N 484.515 3.622 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c2oc(Cc3ccccc3)nc2c1 12417767 DBIHYEVIEBLXLU-UHFFFAOYSA-N 480.498 3.777 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12521497 AGPXLLXAJWNLQJ-SFHVURJKSA-N 462.516 3.691 0 40 JHAB CC(=O)N1CCc2cc(NC(=O)Cc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)ccc21 12556931 KZQXMHAXKPCIRK-UHFFFAOYSA-N 467.522 3.717 0 40 JHAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(N3CCN[C@@H](C(N)=O)C3)c2c1C 12568460 FXRZYPRHWOGRHF-OAHLLOKOSA-N 492.468 3.626 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)c1C 12568932 RDUNPXZVCRAJPI-UHFFFAOYSA-N 461.587 3.992 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)CC2)c(C)c1 12578181 FEVMKNMPIMXREO-QHCPKHFHSA-N 498.624 3.791 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)CCN4C(C)=O)ccc2C)cc1 12584075 FPDTVUSJILTHNQ-UHFFFAOYSA-N 479.558 3.966 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12606615 FYQXYJLONDOHMZ-HXUWFJFHSA-N 461.587 3.789 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C 12661777 SSLQFRGXJYDIGQ-QFIPXVFZSA-N 474.513 3.705 0 40 JHAB biogenic CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc(Br)s1 12786428 JVFBEIFAIZECGT-UHFFFAOYSA-N 486.457 3.756 0 40 JHAB CCOc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1 12795511 ZMOFCSVAJYPHDO-UHFFFAOYSA-N 450.583 3.518 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccnn2Cc2cccc(Cl)c2)c1 12822079 UAIQICYIKXPYMV-UHFFFAOYSA-N 453.351 3.741 0 40 JHAB CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 12887461 MCQRDRZGJWKBLA-KYPHJKQUSA-N 486.616 3.941 0 40 JHAB biogenic CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 12921452 JQZLTSLPHAYUKF-UHFFFAOYSA-N 467.595 3.953 0 40 JHAB Cc1csc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2)n1 13505628 LBPYXSQZPGTFOO-URXFXBBRSA-N 498.649 3.978 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506674 SSAGUYASFPMKKF-DEOSSOPVSA-N 463.534 3.998 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13506968 OXPSMCVRSZECQA-VWLOTQADSA-N 493.535 3.990 0 40 JHAB CCCCc1c(-c2ccccc2)n(-c2ccc(OC)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15081575 HRDFTUZCMNSPTC-UHFFFAOYSA-N 457.534 3.694 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(I)cc1C(=O)O 16226802 LQGJBQCCBDTXCY-UHFFFAOYSA-N 490.706 3.778 0 40 JHAB COc1ccc(CNCNC[C@@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC 19328657 MBIMZLTYUHQLCC-HOFKKMOUSA-N 456.627 3.767 0 40 JHAB COC(=O)c1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2c1C 19620681 AEQFSFHCCPRGQY-UHFFFAOYSA-N 455.521 3.726 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc12 20083385 FKNNBOJPJLGKLX-RUZDIDTESA-N 485.636 3.794 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1OCC 20244309 BPTFYXXLPRMHKI-LJQANCHMSA-N 477.627 3.591 0 40 JHAB O=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 20488229 CYLXSNRPEVEDNF-UHFFFAOYSA-N 468.591 3.556 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)O[C@H](C)C(=O)Nc1c(C)cccc1C 21605106 YOZILUVBHKTCSR-GOSISDBHSA-N 470.547 3.867 0 40 JHAB COc1cc(C(=O)N2CCCC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22254113 COHRQHWFCIHQNU-UHFFFAOYSA-N 452.960 3.559 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CC[C@@H](C)Sc3ccccc32)CC1 22256703 GURGDASGLDJGCI-QGZVFWFLSA-N 488.631 3.791 0 40 JHAB CCCn1c(=O)n(CCC(=O)NC[C@@H](c2ccccc2OC)N2CCCC2)c2ccccc21 22680489 UGVKEBRRJUGXKN-QHCPKHFHSA-N 450.583 3.565 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 26117913 YJNWSWDJERLKBP-UHFFFAOYSA-N 492.619 3.639 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 27050155 LNPKOWBYMMLMJD-OAQYLSRUSA-N 475.614 3.785 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 32125279 KZPDIOXDRDTYQI-UHFFFAOYSA-N 474.586 3.784 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(NC(=O)CSc3ccc4c(c3)OCCO4)cc2)c1C 32818870 NORKJWSGTOOURQ-UHFFFAOYSA-N 453.520 3.859 0 40 JHAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 32868972 HPMFOKMLFQYJQP-HSZRJFAPSA-N 453.546 3.648 0 40 JHAB COC(=O)c1cn(C)c(-c2ccc(NC(=O)c3cnn(-c4ccccc4)c3)cc2)c1C(=O)OC 32926665 NEUXZWXYFQGGQN-UHFFFAOYSA-N 458.474 3.703 0 40 JHAB C[C@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 32954620 OVRBIJGIAUSGTK-AWEZNQCLSA-N 496.495 3.877 0 40 JHAB COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NC4CCCCC4)c3c2=O)cc1 35399830 MYEREDZIAABGPN-UHFFFAOYSA-N 462.525 3.996 0 40 JHAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCSC[C@H]32)C(=O)N1c1cc(Cl)ccc1Cl 36056353 WIDQGEBCSGTLEG-LAUBAEHRSA-N 462.358 3.741 0 40 JHAB O=C1NN(c2cccc(C(=O)N3CCc4cc(Br)ccc43)c2)C(=O)[C@@H]2CC=CC[C@H]12 70014140 HSBVABSXGVXMLT-RBUKOAKNSA-N 466.335 3.612 0 40 JHAB Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)NCc4ccc(F)cc4)nc23)c1C 72333357 VZGICKZIMKZXSQ-UHFFFAOYSA-N 471.492 3.909 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 95483145 FCLHLNVCCVWCCO-MBKAAHDRSA-N 476.529 3.579 0 40 JHAB CCOc1ccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 100626149 UDDQDGZSEXDIBX-HMFYCAOWSA-N 488.606 3.603 0 40 JHAB CC(C)OC(=O)c1ccc(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)cc1 100984285 VFEYMKOGCTVGEW-VXEOITIQSA-N 498.579 3.855 0 40 JHAB O=C([C@H]1CC[C@H](Cn2cnnn2)CC1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 101969177 TUTLQHALVMSIFJ-IQGASKDCSA-N 480.563 3.692 0 40 JHAB CC(C)C[C@H](C(=O)N(C)CCCc1cc(-c2ccc(F)cc2)n[nH]1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102012315 YVUTYXDLSKHKBL-WPFOTENUSA-N 480.584 3.973 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 102701294 SGZMIGCRNWUUFO-TZRRMPRUSA-N 460.486 3.764 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)c1 138554081 ZRQHFSKERUQRDJ-UHFFFAOYSA-N 483.521 3.503 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 222475953 PQXWCVJZCFNGFR-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222573601 MVXHDJNZBGROEB-OAQYLSRUSA-N 498.020 3.577 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222703572 XGARQLURGSFLGD-NRFANRHFSA-N 487.666 3.873 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 223509915 GXXCYTKEMANFCH-HXUWFJFHSA-N 497.592 3.574 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1C 223904722 LCHBIXLIVDOKOH-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224679986 WTDREPFPGMCONI-UHFFFAOYSA-N 487.641 3.670 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c1 224756497 YQWGKAIEGWCJCW-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1 224807560 PVZKBPQPXIXFGZ-UHFFFAOYSA-N 463.358 3.874 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3Cl)ccc21 225174632 MSCWFWMCDBZYTK-UHFFFAOYSA-N 453.973 3.945 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 225185722 GOBXHRYWOJWMRI-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225506106 LRDANJIINJYQGE-LJQANCHMSA-N 469.607 3.789 0 40 JHAB C[C@@H]1CCCN(C(=O)CSc2nnc3n(CC(=O)N4[C@H](C)CCC[C@H]4C)c4ccccc4n23)C1 245229934 IOSXTUYNLQGPEN-GUDVDZBRSA-N 482.654 3.824 0 40 JHAB Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]42)c1 253574684 SYIPVXOHMNFGJM-NLCRGRMESA-N 454.526 3.647 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1 257211654 BZTAGAROMCKNDT-MHLNXUHPSA-N 474.561 3.842 0 40 JHAB CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)N(Cc2cccc(OCc3ccccn3)c2)[C@H]1c1ccccc1 257281411 OPAWXGLUHUPYRS-PVHODMMVSA-N 472.589 3.569 0 40 JHAB C[C@@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(Cc2ccccc2)C(=O)CO1 257307822 TUHJMXWSMKVFEC-NDEPHWFRSA-N 472.589 3.601 0 40 JHAB Cc1nc(-c2cccc(NC(=O)CN3CCC4(CC3)CN(S(C)(=O)=O)C(C)(C)C4)c2)cs1 257312632 UOWPMKYDKMJIIC-UHFFFAOYSA-N 476.668 3.583 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260940560 IRLWYXFXPFCAJE-OAQYLSRUSA-N 487.666 3.873 0 40 JHAB COc1ccc(CN2C[C@@]3(CCN(Cc4ccccc4)C3)Oc3ccccc3S2(=O)=O)cc1 306134144 NEHIZPSSCKXCMX-SANMLTNESA-N 464.587 3.923 0 40 JHAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OCC 408585718 IQPLUBTWLMSIBZ-UHFFFAOYSA-N 467.975 3.818 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1C 408594975 RMPGLUIPAGHATI-UHFFFAOYSA-N 499.677 3.760 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccc(F)cc1 408624302 SEJCACLNMQRMET-UHFFFAOYSA-N 495.620 3.521 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408646682 WBJSEXRECKKVRY-URHOCTSQSA-N 472.541 3.966 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](CCCC)N2C(=O)c3ccccc3C2=O)cc1 408657181 GPFZBYFRQJFCMX-QFIPXVFZSA-N 494.544 3.980 0 40 JHAB Cc1cccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1 408778313 DGWYHEKJEMJTFI-UHFFFAOYSA-N 490.585 3.627 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1ccc(I)cc1 409024539 DCJXFJKZZBXWEG-UHFFFAOYSA-N 480.327 3.849 0 40 JHAB CCc1nnsc1C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643566532 TWMYDKBPDHKIQA-UHFFFAOYSA-N 456.612 3.635 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 1439819 SQCTZBWEUHBJBA-UHFFFAOYSA-N 493.585 3.829 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ncc(Cl)cc1Cl 2653033 YYUGFRMEHLGEDY-GFCCVEGCSA-N 498.344 3.644 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2 3189970 LCBKFBLGDVLIHN-MRXNPFEDSA-N 476.620 3.843 0 40 JHAB aggregator COC(=O)c1ccc(CSc2nnc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)s2)cc1 3284558 QOYGKXMRZNPPHN-UHFFFAOYSA-N 489.575 3.824 0 40 JHAB CC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 3294253 KVMFZXXOEJHNLE-UHFFFAOYSA-N 476.505 3.704 0 40 JHAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)c2Cl)cc1 9056378 QWNSLLGKXPEWFF-VAWYXSNFSA-N 478.936 3.743 0 40 JHAB COc1cccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Br)c2)c1 9237829 PDZDYEQJOBVUEU-ROUUACIJSA-N 490.383 3.764 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9283508 LLSIVJZWKUAUSG-UHFFFAOYSA-N 466.559 3.559 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)N2CCCCC2)cc1 9315781 NISSLYMUYLBBQA-DQEYMECFSA-N 475.589 3.973 0 40 JHAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc(I)cc2)cs1 9434074 YUXLFUZOMDZKJB-UHFFFAOYSA-N 489.294 3.649 0 40 JHAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2Br)n1N)c1ccc(F)cc1 9508467 IDQDIWFEWGSMNO-NSHDSACASA-N 450.337 3.530 0 40 JHAB Cc1ccccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C 9519333 YVCMJAITTJFRAJ-AWEZNQCLSA-N 467.932 3.834 0 40 JHAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2F)c2ccccc21)C(C)C 9519914 XXNKAUUSKJRUQC-UHFFFAOYSA-N 473.570 3.838 0 40 JHAB CC(C)Cn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccco1 9566877 FCDHCVOFDXPVJB-LJQANCHMSA-N 488.635 3.502 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12 9633064 AFLPGSLNQSKNQV-UHFFFAOYSA-N 491.525 3.553 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 9633756 VMVYRFLMVGRZME-ZHZULCJRSA-N 492.923 3.690 0 40 JHAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl 9747918 JQLNFDSIZCXTSB-MRXNPFEDSA-N 484.405 3.682 0 40 JHAB COc1cccc(N2CCN(C(=O)c3c(C)nc(Nc4nc5ccccc5o4)nc3C)CC2)c1 9937521 YWQKEPQRXNCCID-UHFFFAOYSA-N 458.522 3.949 0 40 JHAB C[C@H](NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 9987160 VQTDCRJIYVNYKC-HNNXBMFYSA-N 452.561 3.739 0 40 JHAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C 10077040 VQCHPDRCNWXXRK-XMMPIXPASA-N 499.592 3.913 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N1CCC[C@H]1c1cccs1 10200521 VDGXSUGNGPZJLK-SFHVURJKSA-N 455.609 3.621 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314394 GOVNUMDRYCCAPT-UHFFFAOYSA-N 467.547 3.506 0 40 JHAB Cc1sc2nc(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)nc(N)c2c1C 10394378 MIVGIPPGAWZKIP-UHFFFAOYSA-N 478.571 3.561 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccc(Br)cc1Cl 11074705 NRNQZTZOBCIADP-ZDUSSCGKSA-N 493.789 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc4ccccc4c2)CC3)cc1 12342393 QAIKOWOBYXTBFV-UHFFFAOYSA-N 466.559 3.502 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1nnc(C(F)(F)F)s1 12491798 ARVVYBLYVFWGCK-UHFFFAOYSA-N 467.458 3.583 0 40 JHAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12807507 SXDMUGPEJYWKLB-UHFFFAOYSA-N 450.438 3.511 0 40 JHAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12818196 RQOLDPASDOWOSR-UHFFFAOYSA-N 492.370 3.592 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N(C)Cc3ccccc3)CC2=O)cc1 12862430 JPBHZAUDRLNWNO-HXUWFJFHSA-N 457.530 3.959 0 40 JHAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12911203 RDZXWILLGOAITD-UHFFFAOYSA-N 486.634 3.815 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1)Nc1ccccc1Cl 13125988 IYQRUAUIAIZDSL-UHFFFAOYSA-N 488.979 3.530 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)c1 13137431 QXWQFCKSUVHFBE-UHFFFAOYSA-N 473.624 3.726 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509397 SXMVBAFPWNMKFY-XMMPIXPASA-N 495.942 3.761 0 40 JHAB O=C(CCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(N2CCCC2=O)cc1 14329214 PNJXUDLWLSFDRD-UHFFFAOYSA-N 477.561 3.508 0 40 JHAB COc1ccc(-c2cc3ccccn3c2C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 15911886 XAQVBHZDSGZBOR-UHFFFAOYSA-N 489.597 3.782 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)sc(Cc2ccc3c(c2)OCO3)c1C 15980992 MYWKWSSVPDCBIU-GJZGRUSLSA-N 474.579 3.600 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1 16689542 DLXOTGCBJHRJEK-LJQANCHMSA-N 491.598 3.938 0 40 JHAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3ccc(C)c(C)c3)c2n1 17053511 ZEQNQJKJUJGVSW-UHFFFAOYSA-N 499.531 3.658 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19940390 HUTHOACFHKNOSI-AREMUKBSSA-N 499.619 3.940 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19972938 OIHYNAZQVSQXHO-XMMPIXPASA-N 471.609 3.744 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 20237024 MKUUPSIYCMZPRU-UHFFFAOYSA-N 457.017 3.554 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449678 PZOCNMBSMOSKBY-HXUWFJFHSA-N 493.604 3.924 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cc(OC)c(OC)cc2OC)n2c1nc1ccccc12 20675381 QCHKZBPVXSFHHQ-XZOQPEGZSA-N 481.549 3.978 0 40 JHAB CSc1n[nH]c(-n2ccc3c(cnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)n1 20721569 LYTDNAZXAPUSDU-UHFFFAOYSA-N 468.340 3.611 0 40 JHAB Cc1cccc(C)c1OCc1nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n1-c1ccccc1 21232159 DHUGNTGSIQAZTH-HXUWFJFHSA-N 453.568 3.775 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(OC)ccc3C)ccc2s1 22230314 DFLKSRHPCWLVDG-SFHVURJKSA-N 488.587 3.797 0 40 JHAB COc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(N(C)S(C)(=O)=O)cc1OC 22251318 XMZHCEFWZHACSM-UHFFFAOYSA-N 470.547 3.931 0 40 JHAB COc1cc([C@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC 22610001 LEABNHFDUKQTQY-HXUWFJFHSA-N 499.568 3.573 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 22757316 YTHZSSRKRIZXIH-UHFFFAOYSA-N 462.531 3.692 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N[C@@H]1CCCc2ccccc21 23475263 OYRYYPCGAKUOEV-XMMPIXPASA-N 468.509 3.833 0 40 JHAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(Cc3ccncc3)CC2)c1 23911165 SHJHHULJTRIQER-UHFFFAOYSA-N 467.573 3.960 0 40 JHAB Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)c3)cc2o1 24979522 QOKOJUSPKUEVOC-UHFFFAOYSA-N 476.558 3.899 0 40 JHAB COc1ccc(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)cc1S(=O)(=O)NC1CCCC1 31802907 UEYJQTQYQZEMNV-UHFFFAOYSA-N 466.563 3.934 0 40 JHAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 32739405 HZYGQJJKHLHVNE-QGZVFWFLSA-N 451.486 3.901 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCc3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2=O)cc1 32903377 ZXEQQBLFMMEHSH-MRXNPFEDSA-N 480.546 3.594 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1nc2ccccc2nc1C 32910300 FVPOTUCJPSYNCG-UHFFFAOYSA-N 469.563 3.869 0 40 JHAB CCC(CC)[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1 32915564 YEKZAFSBDZECQK-HSZRJFAPSA-N 460.596 3.623 0 40 JHAB COc1ccc(N(CCC(=O)N2C[C@@H](C)O[C@H](C)C2)S(=O)(=O)c2cccc(Cl)c2)cc1 35288626 AEGLTJOZLHIPPK-IAGOWNOFSA-N 466.987 3.570 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCc3nnc4n(CC(C)C)c(=O)c5sccc5n34)CC2)c1C 35528593 UNZILEITJUPJKQ-UHFFFAOYSA-N 492.649 3.660 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)cnc2c1-c1ccc(F)cc1 38829739 SSNYKGYFYGSCNK-UHFFFAOYSA-N 459.525 3.953 0 40 JHAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nc(N)c4c5c(sc4n3)C[C@@H](C)CC5)n21 40114228 YVSNLGZMKYJTDL-LBPRGKRZSA-N 477.619 3.894 0 40 JHAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(C)c1Cl 40913285 CYHFXJRXCDHQEW-OAHLLOKOSA-N 460.943 3.954 0 40 JHAB CC(C)OCCCNC(=O)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421222 JQZBIYOAZQRIPP-GOSISDBHSA-N 454.596 3.799 0 40 JHAB Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 57264370 ZNWHLADOXBUABP-UHFFFAOYSA-N 475.618 3.739 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)Oc3ccc(C[C@@H]4COC(=O)N4)cc3)cc2C1=O 58162740 CSXLHFPHIBOIDN-GOSISDBHSA-N 456.454 3.666 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cn(-c4ccc(-c5nc(C6CC6)no5)cn4)cn3)CC2)c1C 71768207 RFNUWRAHMSCVRG-UHFFFAOYSA-N 469.549 3.774 0 40 JHAB CCOc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)c(C)c2c1 89269813 KCZVTBHVXIDNEP-UHFFFAOYSA-N 456.564 3.903 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 89825859 GFQBXTGCHZLZEA-QHCPKHFHSA-N 471.529 3.651 0 40 JHAB CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 107809701 SYPQERUOQGLFJO-CTFRJJSNSA-N 492.484 3.643 0 40 JHAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1 118918148 ANNNOIZFDGPVNC-JDKADUCSSA-N 474.594 3.717 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222518777 PCDPHDNCNUIKJP-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccc3ccccc3c1)O2 222798087 JPWCUEHPENVMPC-QHCPKHFHSA-N 452.576 3.981 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223578399 BELFTVOMEJLUHX-JOCHJYFZSA-N 494.057 3.830 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 223668199 TWNXCCOKMCLDJT-RTWAWAEBSA-N 451.504 3.575 0 40 JHAB Cc1cccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 223683198 KAYAUDBDDSBQKX-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)S(C)(=O)=O)cc1 224065156 SSUYBOBEQOMKCY-OAQYLSRUSA-N 476.595 3.669 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224211800 GWNFDWVEEMJICB-DEOSSOPVSA-N 499.677 3.936 0 40 JHAB CCOC(=O)c1cc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)ccc1Cl 224293480 LMBNFXAJKZODGW-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 224491787 FYXAZLCCVKWAGD-QHCPKHFHSA-N 474.623 3.659 0 40 JHAB Cc1cc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Br 224945065 SGGDWNCAIPFHAQ-UHFFFAOYSA-N 483.384 3.714 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225025085 ZVSWSPLJJHJPPL-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3ncc4ccccc4c3=O)o2)c1 257203507 AQJNOZZBZFAYKB-QHCPKHFHSA-N 458.518 3.738 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(C/C=C/c2ccccc2)CC1 408597755 XXQVXLRQGLQQBE-YKNILIKBSA-N 488.053 3.598 0 40 JHAB O=C(NCc1ccco1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408606362 OZRZFSIBPNPFRP-SFHVURJKSA-N 453.347 3.792 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1 408639022 DUUCKNQPCZENQV-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408660064 KSJQZCVFYKERIW-HNBCFHINSA-N 494.975 3.773 0 40 JHAB COc1cc(Br)cc([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@H]2O)c1O 408825357 RYDAIXWRDRFBDT-OAJJXQPJSA-N 497.426 3.979 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 409112277 FQKGLNILBXZVSX-CYBMUJFWSA-N 472.394 3.926 0 40 JHAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CC[C@]2(O)CCCC[C@@H]2C1 604404763 RPEXSXAEOLQVFQ-UUPLDMHLSA-N 473.573 3.735 0 40 JHAB biogenic Cc1ncccc1C(=O)N1CCN(Cc2ccccc2)CCCN(S(C)(=O)=O)c2ccccc2C1 643567206 UYZDTFVOIKDCQP-UHFFFAOYSA-N 492.645 3.704 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1F 903536 YBHGNUFFTRFBGE-NRFANRHFSA-N 464.545 3.658 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)ccc1Cl 3257373 MEGXSHWQTCBQQF-UHFFFAOYSA-N 494.784 3.868 0 40 JHAB CCc1cccc2c(C(=O)COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)c[nH]c12 3335662 RWKDBHNKYXQJKH-UHFFFAOYSA-N 466.515 3.842 0 40 JHAB COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1OC 3340881 SCQJYOWZAOEEEN-UHFFFAOYSA-N 498.557 3.769 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3447285 DSIMOORSQPUJAV-UHFFFAOYSA-N 499.614 3.549 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1)N1CCOCC1 3494239 BAFWVMXNRSBLDQ-UHFFFAOYSA-N 451.957 3.703 0 40 JHAB COCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O 3840734 KRQGRURWDVKPOQ-DHCLXKNOSA-N 479.687 3.970 0 40 JHAB biogenic,in-vitro CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OCC 6501004 NKIHXBKAPCALKN-IBGZPJMESA-N 482.585 3.757 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NCCC(C)C)cc1 6821938 LPVKFAQAYSTOCK-SFHVURJKSA-N 473.643 3.610 0 40 JHAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O)NCCc1ccccc1 8593689 UXVDOKCUBTZXTF-UHFFFAOYSA-N 473.548 3.880 0 40 JHAB CN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2ccccc2c1 8936163 JFQUOCMFPQSPMS-QFIPXVFZSA-N 466.559 3.595 0 40 JHAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1 9116580 QXWKZAGSKFOWBY-UHFFFAOYSA-N 473.460 3.744 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)CC1 9141473 NLYWYDUPEBCJFN-UHFFFAOYSA-N 465.575 3.588 0 40 JHAB O=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9284016 ODABTAUDSQTVAG-UHFFFAOYSA-N 471.000 3.691 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 9284736 BJAHREBEIKJXJH-QGZVFWFLSA-N 496.541 3.715 0 40 JHAB O=C(CCC(=O)N1CCN(c2ccccc2)CC1)NCCc1csc(-c2cccs2)n1 9410994 DJTTZGWKNZWHJQ-UHFFFAOYSA-N 454.621 3.659 0 40 JHAB C[C@H]1CCN(C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc2S1 9451819 YMCMYYUGQISDJA-KRWDZBQOSA-N 467.591 3.983 0 40 JHAB COc1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1S(N)(=O)=O 9492101 LOHIJPZYELTWNG-UHFFFAOYSA-N 496.614 3.666 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 9613532 FARRUGCSUUXGOM-WOJBJXKFSA-N 451.567 3.944 0 40 JHAB CCc1ccc(-c2csc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 9632397 BWHQPPRDPHCUBM-UHFFFAOYSA-N 475.567 3.785 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4cc(C)ccc4OC)c3C)ns2)c1 9638535 VNHUGQGTRSOZQY-UHFFFAOYSA-N 466.523 3.681 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1Cl 9666211 GOMSVJUGYJUUSG-UHFFFAOYSA-N 486.377 3.667 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9713350 HJKUCICUJROAJH-UHFFFAOYSA-N 495.649 3.612 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CC[C@@H]2CCCC[C@@H]2C1 9753077 IXOQDBHQABSXFY-PKOBYXMFSA-N 456.564 3.911 0 40 JHAB Cc1nc(-c2cccc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)c2)cs1 9793330 DCQDWRKIQJSEBA-IBGZPJMESA-N 452.561 3.671 0 40 JHAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCN(c2ccccn2)CC1 9950457 HGNLQLRJITWLJH-UHFFFAOYSA-N 485.013 3.681 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300182 KZDDHRSOPCQTQL-UHFFFAOYSA-N 458.536 3.507 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 10314213 QMYJNONUIGFZOB-UHFFFAOYSA-N 481.574 3.733 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10334227 QHLGKVLTOIGQMI-MRXNPFEDSA-N 466.003 3.972 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCCN(Cc2ccc(F)cc2)CC1 10974709 CAMIBRAPQBXVBO-UHFFFAOYSA-N 493.604 3.925 0 40 JHAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C 11019604 PHNOFXQELYQEKZ-OAQYLSRUSA-N 482.581 3.959 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)CC2)c1 11607236 FHHSRWRDOAYIJT-UHFFFAOYSA-N 460.555 3.662 0 40 JHAB O=C(OCc1noc(-c2ccsc2)n1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 12605539 PWBKFTRRIGTMGX-UHFFFAOYSA-N 499.526 3.727 0 40 JHAB C[C@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cccc2ccccc12 12866941 FMRANPWHGDSRGM-KRWDZBQOSA-N 454.548 3.547 0 40 JHAB O=C(CSc1nnc(NC2CCCCC2)s1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 12983402 IHLQJOXCKODBIB-QGZVFWFLSA-N 459.597 3.668 0 40 JHAB CC1CCN(C(=O)CSc2nnc3n(CC(=O)N4[C@@H](C)CCC[C@H]4C)c4ccccc4n23)CC1 13085745 FCWNWDSOZLXLPG-KDURUIRLSA-N 482.654 3.824 0 40 JHAB Cc1nc(-c2cccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)c2)cs1 13109726 UZYMSRQEDXIOEQ-UHFFFAOYSA-N 465.564 3.625 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)ccc1OC(F)F 13158183 FQBZRFQCEKRQMR-OAQYLSRUSA-N 465.449 3.738 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)c(OC)c1OC 13567297 MMCOPBYHZOPPEZ-HNNXBMFYSA-N 453.520 3.562 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)c2C)cc1 13680311 VEYABDOTGIKONL-UHFFFAOYSA-N 493.585 3.829 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cccnc1Sc1ccccc1 14094845 GKYMPHDWKGXPHX-UHFFFAOYSA-N 473.551 3.645 0 40 JHAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1 14157360 DEDLDTBSGMZCMJ-LEAFIULHSA-N 469.541 3.684 0 40 JHAB COc1ccc(OCCN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 14241181 MIDKWOOMEUXBGU-UHFFFAOYSA-N 486.634 3.512 0 40 JHAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c(OC)c1 14683223 SMNHMXQMGQYKFT-UHFFFAOYSA-N 484.530 3.918 0 40 JHAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 14810298 XCAQJFKUHOCYDX-UHFFFAOYSA-N 489.601 3.641 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccccc1SCC(N)=O 15589938 YLNBCHQWUHPAQP-UHFFFAOYSA-N 476.480 3.907 0 40 JHAB O=C(c1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1 15987578 WWKBPPORZVIYJK-UHFFFAOYSA-N 454.943 3.710 0 40 JHAB CN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc2ccccc2c1 16187664 JLFQWODYJBOPAD-UHFFFAOYSA-N 491.535 3.828 0 40 JHAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)Cc4ccc(F)cc4)nc32)cc1 16839204 FEYGOJAWPJZBQZ-UHFFFAOYSA-N 457.469 3.644 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19502063 AEWXBBCFNNIHHG-BOCITWAFSA-N 466.509 3.580 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19563844 UQZOTERAHYYLNU-SANMLTNESA-N 496.546 3.858 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20047047 GVHPMTMTOOIEBP-IBGZPJMESA-N 498.601 3.926 0 40 JHAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 20720220 IRCCEIVOGHGKCX-OAHLLOKOSA-N 498.420 3.690 0 40 JHAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)Nc3cc(F)ccc3F)cc(=O)n21 21800874 ZIZOQFDNPIUHKA-UHFFFAOYSA-N 454.437 3.973 0 40 JHAB NC(=O)c1ccc(N2CCC(C(=O)OCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)CC2)nc1 22867829 CVLJVXYPEMZBTM-UHFFFAOYSA-N 482.540 3.971 0 40 JHAB O=c1c(Cl)c(NCC2(N3CCOCC3)CCCCC2)cnn1-c1ccc(C(F)(F)F)cn1 23717835 FILLPKMNJLNDHK-UHFFFAOYSA-N 471.911 3.747 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)Nc4cc5c(cc4C(C)=O)OCO5)c(=O)c3s2)cc1 24746653 SUPZJWADYDHIJD-UHFFFAOYSA-N 477.498 3.704 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1ccc(OC)cc1 25108618 GHYRMCXNXNFNSZ-WAIKUNEKSA-N 455.555 3.834 0 40 JHAB biogenic CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)c1ccccc1I 31246193 XSRDTSBDSODOEN-UHFFFAOYSA-N 476.236 3.856 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1c2ccccc2SC[C@H]1c1ccccc1 32828915 AGYPMBAKDGLUNK-MJGOQNOKSA-N 453.593 3.824 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c(C)n1CC(F)(F)F 32850715 OHLSLAVITCQROX-UHFFFAOYSA-N 469.938 3.529 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(C)cc(C)c4)c3N)c(C)o2)c(OC)c1 33291826 UFPGCWVZBQIJQB-UHFFFAOYSA-N 462.510 3.758 0 40 JHAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 33560290 IOBHDEBXDCKBAF-PNULLYAQSA-N 491.525 3.840 0 40 JHAB Cc1cc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12 35351908 MIUGQEACOIXEHH-UHFFFAOYSA-N 492.022 3.948 0 40 JHAB Cc1ccc(N(CCC(=O)NC2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccc2)cc1 40039628 HXHHEGAVZWGFHN-UHFFFAOYSA-N 495.601 3.594 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)COc4ccccc4F)c3)cc(=O)n2o1 41077260 OAAIPJHQVUESCR-UHFFFAOYSA-N 485.855 3.763 0 40 JHAB CC(C)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1 44837037 JFTBHTBUCVPYEC-UHFFFAOYSA-N 470.455 3.817 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1OC 55155588 WDYPDOPHJIZNPL-UHFFFAOYSA-N 459.590 3.999 0 40 JHAB O=C(CCn1nnc2ccccc2c1=O)Nc1cc2c(cc1Sc1ccccc1)OCCO2 58332961 YLQIQOJUKHDPQO-UHFFFAOYSA-N 460.515 3.743 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3C)Oc3cc(C)ccc32)cc1 64986013 UAQHSYDUGLXITO-DEOSSOPVSA-N 450.560 3.885 0 40 JHAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 67189986 KBUISJPFGICGOK-UHFFFAOYSA-N 475.361 3.832 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 89442127 NQBXWLQWTVUKJZ-UHFFFAOYSA-N 456.520 3.694 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2)CC1 95392684 XNANUKINZZVFMG-UHFFFAOYSA-N 451.548 3.667 0 40 JHAB COc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc43)cc1)n2C 100852851 VBVVPJYJGZFCPC-IZHYLOQSSA-N 479.583 3.741 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1 102844559 GKDHPUMFNGEPAS-QFBILLFUSA-N 450.329 3.579 0 40 JHAB COC(=O)CSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)s1 223207588 BKSVBTOCZLKZCA-UHFFFAOYSA-N 475.423 3.961 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 223270724 SNAVRCQYTIDNAT-GOSISDBHSA-N 454.548 3.777 0 40 JHAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1Cl 224147814 JIEKEKCHSIQXJG-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224195564 DTVRSOLKHZJACY-DEOSSOPVSA-N 487.666 3.828 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2C)cc1 224727762 NVKLSWFYNMHSSN-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-n1cnnc1 224863052 JSYITSOWZIYZNS-SFTDATJTSA-N 465.970 3.939 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225105271 JBGZNIOJCSQKKP-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB CCCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225489293 DHZPUTMAONRVCC-UHFFFAOYSA-N 462.587 3.764 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)cc1C 225823389 OATCNAMEDQROCW-UHFFFAOYSA-N 480.380 3.955 0 40 JHAB C[C@H](NC(=O)NC[C@@H]1CCC[C@H](CNC(=O)N[C@H](C)[C@H](O)c2ccccc2)C1)[C@H](O)c1ccccc1 254566805 NDOPSHDTPFIOSL-UOJPXGRPSA-N 496.652 3.635 0 40 JHAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3c(=O)n(C)c4ccccc43)o2)c1 257265444 LYRJPKZHRZTYLY-QHCPKHFHSA-N 460.534 3.681 0 40 JHAB CC1(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)CCN(S(C)(=O)=O)CC1 257299623 RQVDQXUYWCGMNK-IBGZPJMESA-N 463.003 3.522 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260863350 BUJDBDWKNJCLOD-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260890794 LOLOVFLJXYRNNS-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB COc1cc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1Br 408603968 HWLBXIYBEAGZRK-SFHVURJKSA-N 462.369 3.898 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)c3)C(=O)[C@@H]12 408665791 QGXNJXMFAYWKIN-DAQNBYSMSA-N 458.514 3.801 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)c1 408700059 AMKWLQPHLOPTGZ-GOSISDBHSA-N 476.595 3.875 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC 409061517 DXEKOPJJMIHWFO-RCJLJJIKSA-O 478.956 3.682 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2cccc(C)c2)n1C 409124690 BICYFPATVAIBJZ-MRXNPFEDSA-N 453.568 3.662 0 40 JHAB COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 628699 ASEABHCYNCPWAQ-UHFFFAOYSA-N 486.546 3.555 0 40 JHAB O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(I)cc1 629813 KWULRFSBXUPDAA-UHFFFAOYSA-N 476.299 3.802 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 919352 QFRCTRRXBFQGOG-UHFFFAOYSA-N 476.554 3.999 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 927415 KJUDJQBYYZOFCD-UHFFFAOYSA-N 465.561 3.777 0 40 JHAB NC(=O)COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1 2199586 JDODEGCKCNXMOV-OAQYLSRUSA-N 464.861 3.649 0 40 JHAB COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3CCCCO3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 4758771 SWHRJVKQGVUYGL-VUSSFZIGSA-N 498.528 3.960 0 40 JHAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NC1CCCCC1 6193308 CLHGMMJKQQOMEE-UHFFFAOYSA-N 474.671 3.896 0 40 JHAB C[C@H](NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1 6283086 NGTCDICMAXWHKF-SFHVURJKSA-N 480.634 3.689 0 40 JHAB O=C(Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1)c1cccc(F)c1 8607141 IIIQIKRIMVBHAH-UHFFFAOYSA-N 464.478 3.777 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8746061 IJVPPCUPPLNQED-LJQANCHMSA-N 463.563 3.902 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 8748947 RPHXGKCEOWRWFF-UHFFFAOYSA-N 474.399 3.930 0 40 JHAB CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccc4)CC3)nnc12 9118942 OUYFTCDQPSMUFU-UHFFFAOYSA-N 492.649 3.823 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccc(F)cc3F)n(Cc3ccccc3)c(=O)c2n1 9300029 QZYJBJHACOFZIP-UHFFFAOYSA-N 455.490 3.670 0 40 JHAB CCCCCOC(=O)Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)COC(C)(C)C3 9345718 ZANUMAVUKMRQSR-UHFFFAOYSA-N 459.568 3.570 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(Cl)ccc21 9393502 BWCVMPRLCKDJHM-OFDQQQBESA-N 494.038 3.915 0 40 JHAB C[C@H](c1nnc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9465228 UQRBIUPYPHMQRP-UTKZUKDTSA-N 469.586 3.721 0 40 JHAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9499175 RDIUHDZSTJBEHK-LXFBAYGMSA-N 467.525 3.937 0 40 JHAB Cc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1Cl 9518213 KPGFZXPZNNEVIW-UHFFFAOYSA-N 479.896 3.575 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)C)n2CCc2ccccc2)cc1 9545834 GUVYWQMZOUGNSS-UHFFFAOYSA-N 453.568 3.523 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 9631914 QTUAHYYWFHGRKC-UHFFFAOYSA-N 479.967 3.737 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1cccc(/C=C/c2ccccn2)c1 9672737 ADYQJBZLYXECIX-FQFCXHBISA-N 452.514 3.974 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9765707 MHZSNEHBQJCBQS-UHFFFAOYSA-N 498.004 3.764 0 40 JHAB CCOCCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2ccccc2c1=O 10785876 VJTKVIKCUJNVOH-MRXNPFEDSA-N 471.579 3.918 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 11914831 WSKXRHJJHJTXJZ-SFHVURJKSA-N 460.939 3.833 0 40 JHAB COc1cc2c(cc1NC(=O)COc1ccc(S(=O)(=O)N3CCOCC3)cc1)oc1ccccc12 12419732 IYISYPAZNZXVQO-UHFFFAOYSA-N 496.541 3.633 0 40 JHAB Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(Sc4ccccn4)c(Cl)c3)ccc21 12428064 SHIYALQYDHRWOO-UHFFFAOYSA-N 460.968 3.877 0 40 JHAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 12568109 KMCHVPJTWVVMLP-MZNJEOGPSA-N 492.582 3.717 0 40 JHAB Cc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)c1 12602230 RALCWZYHABLOGQ-QGZVFWFLSA-N 458.609 3.859 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 12703920 HORJFOXUDXPTIK-XMMPIXPASA-N 488.548 3.976 0 40 JHAB Cc1ccc([C@H](CNC(=O)c2cnn(-c3ccccc3C(F)(F)F)c2C)N2CCOCC2)o1 12762704 ZRRQRWSEWBFGKB-FQEVSTJZSA-N 462.472 3.904 0 40 JHAB CC(C)[C@@H](NC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 12772673 DLDXBKHXYLVFJC-JOCHJYFZSA-N 487.603 3.623 0 40 JHAB CN(C)[C@H](CNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1cccc(F)c1 12825504 ASSYDHDNWKLUTO-HXUWFJFHSA-N 468.529 3.822 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)Nc3ccccc3C(N)=O)c3c4c(c(=O)oc23)CCCC4)O1 12887203 LVMMMWOZPDKJMK-UHFFFAOYSA-N 476.529 3.892 0 40 JHAB biogenic CCOC(=O)c1sc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc1C 13121568 WCRDGQAIEWEVFL-NSHDSACASA-N 466.610 3.803 0 40 JHAB COc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1S(=O)(=O)NC1CC1 13128073 FYHHLAHIGJWANY-UHFFFAOYSA-N 471.604 3.765 0 40 JHAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3cccc(C)c3C)CC2)cc1OC 13504025 XGKADQNTPPLMFU-DEOSSOPVSA-N 464.614 3.974 0 40 JHAB O=C1[C@H]2C3C=CC([C@@H]2C(=O)N1c1cccc(Cl)c1)[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]31 13535937 KQWLFFVSDSKMKL-ABPJMCOGSA-N 467.308 3.721 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1OC 13567481 YVCLTUNVOFVOJE-KRWDZBQOSA-N 451.548 3.872 0 40 JHAB CC(C)CCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 14412441 GKRQIXGAIFNDOJ-UHFFFAOYSA-N 486.375 3.649 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(Br)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 16287089 VWMQPKAQORMKPS-UJTQGBMCSA-N 488.426 3.937 0 40 JHAB Cn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2c(-c3ccccc3)c[nH]c2c1=O 16840970 UAUJRZCEQDMMSF-UHFFFAOYSA-N 477.565 3.509 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 19563460 PGAQJRCOHHXEBM-UHFFFAOYSA-N 484.984 3.947 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccco3)c3nc4ccccc4n32)cc1 19817609 FSWBKLARHIDNQO-NRFANRHFSA-N 458.474 3.923 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)ccc1Cl 19856052 GTMNGYGITZDNFQ-UHFFFAOYSA-N 464.849 3.550 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1 20018488 QTPAEPSZCLNJNT-FQEVSTJZSA-N 462.999 3.943 0 40 JHAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 20023881 PWQOODFQDGJVBF-IBGZPJMESA-N 482.602 3.992 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3sccc3C)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786786 AGRYKZGKCUKOLW-KRWDZBQOSA-N 460.577 3.940 0 40 JHAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 22229439 HGYNZMONPBIBJD-UHFFFAOYSA-N 498.432 3.902 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 22525142 MDEUUUVOULPCAK-GHTZIAJQSA-N 466.987 3.779 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)c1 22540120 AIIHYXSPCZHUQJ-VQTJNVASSA-N 474.623 3.907 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)NC2CCN(C(=O)OCC)CC2)[C@H]1c1ccccc1OC 22698711 IVGZQCMDJRJBTH-NZQKXSOJSA-N 459.587 3.512 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc1OC 22907923 AKFIVKQXPYOPDO-HXUWFJFHSA-N 458.605 3.843 0 40 JHAB COc1ccc(OCCN2CCN([C@H](C)C(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 22912652 RFPWDJKFLIDPSH-JOCHJYFZSA-N 487.600 3.950 0 40 JHAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NCc1ccccc1CN1CCOCC1 22926367 NUIHSCKLLVVZBM-UHFFFAOYSA-N 498.671 3.542 0 40 JHAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(Cc3nc4ccccc4s3)CC1)C2=O 22926677 YNAKNQZATCTGFX-UHFFFAOYSA-N 469.655 3.898 0 40 JHAB CCCCCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 24581161 XDPAXQNOXZMCKM-UHFFFAOYSA-N 461.584 3.851 0 40 JHAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccc(CN4C(=O)CNC4=O)cc3)cc12 29175652 QZICKWMBQHVVEQ-UHFFFAOYSA-N 477.521 3.898 0 40 JHAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccccc2C(=O)c2ccc(Br)cc2)C1 29714444 QLBQAEAUCIZTFW-IBGZPJMESA-N 459.384 3.767 0 40 JHAB C[C@H](C(=O)NCCN1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 30883703 LGZBVQKVXZUYSN-MJBMUZESSA-N 463.707 3.579 0 40 JHAB biogenic,in-vitro O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12 31816979 QBGKADQXPZAOPU-UHFFFAOYSA-N 452.942 3.744 0 40 JHAB Cc1nc2c(C(=O)NCCc3ccc(F)cc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616540 QJSZFSZUGFEODN-SFHVURJKSA-N 498.605 3.939 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c(C)c1 32639973 YMGNFJFILLQULH-RTWAWAEBSA-N 457.621 3.634 0 40 JHAB C[C@H]1Oc2ccccc2N(CC(=O)NCCSCc2ccc(Br)s2)C1=O 32868860 DSGLXNRSSUTKAC-GFCCVEGCSA-N 455.399 3.674 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCc2csc(N(C(C)=O)c3ccccc3OC)n2)CC1=O 32957599 WLSNRTJDRRWTIU-KRWDZBQOSA-N 495.557 3.941 0 40 JHAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccccc1I 34745312 KDSGNRLKQMHZEW-UHFFFAOYSA-N 451.289 3.996 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 34854840 FNXXADMZKMXLGE-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB CCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc(Br)cc3)nnc12 35528288 NRQUFMBCLLKKEP-UHFFFAOYSA-N 474.384 3.527 0 40 JHAB COc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38756047 XQOFKEHHZOGKNB-UHFFFAOYSA-N 467.385 3.638 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)cc1Cl 40478474 XYJDYTXPLUDZJE-UHFFFAOYSA-N 493.947 3.829 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)N4CCC[C@H]4[C@@H]3C2=O)cc1 43732507 MSJUEEZMEODLOC-XSDIEEQYSA-N 453.336 3.977 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccccc2)cc1OC 58883673 WWXZFCGYXLLUOF-IBGZPJMESA-N 468.575 3.772 0 40 JHAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2ccc(F)cc2)c1=O 64791405 LGFCXVOQGCWMLL-UHFFFAOYSA-N 462.456 3.867 0 40 JHAB CCc1ccc(CNC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301460 RRFBJGJRTZZIAH-UHFFFAOYSA-N 473.495 3.651 0 40 JHAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccn(Cc4cccc5cccnc45)n3)cc2C[C@@H]1C 69949681 ZBGXLUGWQVIIRD-INIZCTEOSA-N 461.547 3.578 0 40 JHAB COc1cc(C(=O)OCC(=O)c2ccccc2F)cc(CN2C(=O)c3ccccc3C2=O)c1OC 89424190 DVBLSCDHTZJFMT-UHFFFAOYSA-N 477.444 3.679 0 40 JHAB O=C1c2cccc3c(N4CCNCC4)ccc(c23)C(=O)N1c1ccc(I)cc1 95471069 NXJHJABXKSXOQC-UHFFFAOYSA-N 483.309 3.655 0 40 JHAB COc1ccc2oc(=O)c(-c3ccc(OCC(=O)N[C@@H](CO)Cc4ccccc4)cc3)cc2c1 95482643 NBSLWJZZOKXYPB-OAQYLSRUSA-N 459.498 3.567 0 40 JHAB COc1cccc(-c2cccc3c([C@H]4CN(S(=O)(=O)c5cccs5)CCO4)ncn23)c1 96155867 FMMVWPIUOLRETM-HXUWFJFHSA-N 455.561 3.834 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223253875 MDSMOSZNEQRKPH-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB C[C@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223296700 ASZQYLJRQFBOMB-CYBMUJFWSA-N 462.971 3.822 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(OC)cc(OC)c1 223920179 OPLMTNOSZKQYSF-MRXNPFEDSA-N 493.398 3.789 0 40 JHAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)s1 224262275 RPDOVAFMEWEJQA-UHFFFAOYSA-N 469.441 3.651 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225145349 LXIIMWDNYDOMMQ-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB Cc1noc(C)c1CCC(=O)N(C)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257240520 HTXNJPRSMSIHDI-XTMKUOSQSA-N 470.610 3.680 0 40 JHAB CC(=O)NCCCCCC(=O)N1C[C@@H](c2ccccc2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]21 257253359 JYOPORQHRZEWPK-VABKMULXSA-N 457.615 3.935 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260707336 BOSCKPVALZVZJM-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 408555299 AFDPQKOCDDJGIA-LLVKDONJSA-N 450.866 3.981 0 40 JHAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408563205 KGJYOQGVKOEMLB-UHFFFAOYSA-N 467.378 3.592 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 408650759 BONVZAWUYMOWIZ-YSZBQJHXSA-N 460.530 3.887 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2)cc1 408665103 UEADXEQQCZJZLZ-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)ccc1N1C(=O)CCCC1=O 408673000 WBPMTHDOMLBNEZ-INIZCTEOSA-N 454.910 3.959 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 409046115 IQDXUKAFRCGURW-XDHOZWIPSA-N 484.530 3.621 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(OC)cc2)cc1 409060798 YCRFLAFIHSKGKK-SVBPBHIXSA-O 485.608 3.866 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1C 409346915 LTPDXXSHRJUFTR-ZQIUZPCESA-N 450.008 3.747 0 40 JHAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)Nc2ccccc2F)C(=O)N(C)C1=O 409376207 VYAZZEXFBBAMMR-UHFFFAOYSA-N 476.917 3.525 0 40 JHAB O=C(c1cccc(Cc2ccccc2)n1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556305 IUKPQCJZOVCRDZ-SSEXGKCCSA-N 499.611 3.805 0 40 JHAB CC(C)C(=O)N1CC(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)C1 643566517 FVVLNSMINKCSPP-IZZNHLLZSA-N 474.649 3.978 0 40 JHAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCn1ccnc1C(C)C)C2 643576434 ZEFPUFCVQOLOLN-UHFFFAOYSA-N 456.587 3.503 0 40 JHAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CCn2ccnc2C)Cc2ccccc21 643580321 UXRSZUYEXPVBNS-UHFFFAOYSA-N 488.636 3.654 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3cc(F)cc(F)c3)ccc21 643585108 ZSUGTXZKNFUDRD-UHFFFAOYSA-N 459.537 3.928 0 40 JHAB Cc1cc(C)n(CCNC(=O)CN2CCCCCCOc3ccccc3Nc3ncccc3C2=O)n1 643585335 ZUJBPGHLXTZDTC-UHFFFAOYSA-N 490.608 3.850 0 40 JHAB CCOc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)ccc1OC(C)=O 829653 SYGHDFPGBYSJDQ-YBEGLDIGSA-N 477.254 3.960 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1 902722 PSGPIGGRMJUUEL-UHFFFAOYSA-N 458.565 3.560 0 40 JHAB O=C(Cn1c2ccccc2n2c(SCC(=O)N3CCc4ccccc43)nnc12)NC1CCCCC1 1325825 ZXPYZRHQNBVOGE-UHFFFAOYSA-N 488.617 3.814 0 40 JHAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccco2)c1 1361029 KNDAVHFWOYIZCF-UHFFFAOYSA-N 454.899 3.892 0 40 JHAB Cc1nc(N2CCN(C(=O)c3cnccn3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3 1372050 DRVLLSDALMRNTM-INIZCTEOSA-N 450.612 3.903 0 40 JHAB Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 2136974 JTIQGLKRCIOWFG-NRFANRHFSA-N 474.513 3.652 0 40 JHAB biogenic Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1 3374436 NENCPTXZYXXIAM-STQMWFEESA-N 454.354 3.648 0 40 JHAB CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3S[C@@H](C)C(=O)N32)ccc1OC(C)=O 3636578 GHVQXCCZTBDHGH-XOBRGWDASA-N 460.552 3.858 0 40 JHAB O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@@H]2[C@@H](n3cc(-c4ccccn4)nn3)CO[C@H]12 5396112 WLMCUXTZEXYYHT-CXSMSNRLSA-N 484.516 3.661 0 40 JHAB biogenic,in-vitro CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 8034314 QCSSKBPCOAYSPD-GGAORHGYSA-N 476.581 3.905 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccccc2Br)s1 8588107 GAQGVOZVNQNOSI-NSHDSACASA-N 479.381 3.693 0 40 JHAB CC(C)Oc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)cc1 8691480 JJVKTZPOAKNWCA-QFIPXVFZSA-N 463.456 3.851 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 8705253 WNOOJAYQERGDEL-VWLOTQADSA-N 496.585 3.783 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c3s2)cc1 8721317 GVBPOJIUEGMPHC-UHFFFAOYSA-N 478.549 3.622 0 40 JHAB COc1cc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc(OC)c1 8834357 JZOZKYWTVFLBPM-HSZRJFAPSA-N 470.522 3.597 0 40 JHAB CCOc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1OCC 8846365 YZFIZGRJOOOYOW-UHFFFAOYSA-N 452.551 3.999 0 40 JHAB biogenic O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NCCc1ccccc1 9128404 ZCDXSGCIHBGTHQ-UHFFFAOYSA-N 455.514 3.674 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4F)o3)CC2)cc1 9254306 QDHICVXARZFJMP-UKTHLTGXSA-N 482.533 3.835 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 9386838 QUEVHPZGGFKADF-UHFFFAOYSA-N 488.606 3.617 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl 9442849 BRBAVQHIHYVFGI-ZBEGNZNMSA-N 456.301 3.852 0 40 JHAB COc1ccc(CCNc2nc3[nH]nc(N)c3c3c2CN(C2CCCCC2)CC3)cc1OC 9488510 STPSBKOESYKTND-UHFFFAOYSA-N 450.587 3.903 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O[C@H](C)C(=O)NCc3ccccc3)cc2)cc1 9493896 KXQLMAVYIDELFR-RPXHZFJKSA-N 494.569 3.757 0 40 JHAB CCOc1cccc2cc(-c3cc(=O)oc4cc(OC(=O)N5CCOCC5)ccc34)c(=O)oc12 9517227 GTUFMVGNZQMTMB-UHFFFAOYSA-N 463.442 3.796 0 40 JHAB biogenic C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc2Cl)C[C@H](C)O1 9549393 RQRWATXWGLBEMP-HOTGVXAUSA-N 475.998 3.592 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c(Br)c(OC)c1OC 9559795 QZEHZSKOPBSZSB-JTQLQIEISA-N 482.327 3.975 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(-n2cncn2)cc1 9586878 MFDNKCAIBVAHJI-QGZVFWFLSA-N 488.013 3.976 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCCC1 9591516 YGMPXACVWDVRGM-UHFFFAOYSA-N 494.944 3.895 0 40 JHAB CCCn1nc(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c2ccccc2c1=O 9616776 HMAKHTBXVPGFKG-UHFFFAOYSA-N 480.565 3.693 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ccc(-n4cnnn4)cc3)ccc21 9633492 LUAICHYKIVTMTH-INIZCTEOSA-N 454.490 3.974 0 40 JHAB COCCNC(=O)/C(=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1nc2ccccc2[nH]1 9661837 FFXJTCATURBTLM-HTXNQAPBSA-N 489.601 3.826 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9723949 FMSJRHAQXSSIKW-UHFFFAOYSA-N 479.602 3.716 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCc3ccc(-c4csc(C)n4)cc3)C2=O)cc1 9783737 ZPOYGIFFQHZRJM-VWLOTQADSA-N 462.575 3.553 0 40 JHAB COc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1S(=O)(=O)N1CCCC1 9882315 CXONPBIUJYUPHJ-UHFFFAOYSA-N 457.596 3.968 0 40 JHAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 10692920 WPYGXLGAUKSOTC-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451109 MFCJVSNYSALIRR-MRXNPFEDSA-N 450.626 3.782 0 40 JHAB Cc1ccc(CNC(=O)Cn2nc(Nc3ccccc3)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 12415618 FZVJIFKRPKFMPM-UHFFFAOYSA-N 489.601 3.975 0 40 JHAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NCCC(C)C)c1C 12479374 QJLXALNSELUMIL-SFHVURJKSA-N 473.643 3.665 0 40 JHAB C[C@H](Sc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12605538 TVCLJQMJZPLVGE-LBPRGKRZSA-N 483.497 3.811 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCN(CC)CC3)cc2C)CC1=O 12608244 OQLPGJSLRAXTGH-FQEVSTJZSA-N 450.583 3.527 0 40 JHAB O=C(Cn1nnc(-c2ccccc2)n1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12661049 FXJPLOBNIDQFKB-FQEVSTJZSA-N 490.907 3.508 0 40 JHAB COc1cccc(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 12779334 ADDZRDYIJIEPPW-YWZLYKJASA-N 473.576 3.528 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 12788418 TVBGBAMGPSZQIG-HSZRJFAPSA-N 465.531 3.661 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1 12863232 CGWPFJIZOFQJOI-NOOLENRPSA-N 495.645 3.520 0 40 JHAB Cc1ccc(-c2nc(COC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)no2)cc1 12918610 LAXUGSCNBVBLQZ-LBPRGKRZSA-N 470.334 3.762 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028382 CQOQRSVZIPRRDC-FIPFOOKPSA-N 497.599 3.805 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1 13037985 VRVMGDBGSYIJIQ-UHFFFAOYSA-N 454.958 3.680 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc2ccccc2c1 13039935 ZMIUILVGDIXPGG-UHFFFAOYSA-N 493.507 3.683 0 40 JHAB Cc1ccc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3C[C@H]3CCCO3)cc(=O)n2c1 13040471 RHNYEYDTKXYVNJ-QGZVFWFLSA-N 468.966 3.838 0 40 JHAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c2ccccc2O1 13121204 OLSZFBNEKXOCSC-MJGOQNOKSA-N 466.588 3.501 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 13164574 AZYUYVCHCSWXSR-UBQCRTFRSA-N 467.635 3.721 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 13508173 KWOYROVWIYAHQY-VWLOTQADSA-N 474.561 3.936 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13509404 RPKPOCXMYCFJMY-DEOSSOPVSA-N 477.952 3.622 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)Nc1ccc(F)c(F)c1)CC2 13625021 GNEAQUGTJZEYGA-IBGZPJMESA-N 479.549 3.810 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1 13668558 UZJJLOPNZWKUDW-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccc(F)cc1 13941628 YMLZDZLQTCUCOO-MAEDJNRBSA-O 467.318 3.604 0 40 JHAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 14111419 HHOUUGNJIQHDHQ-HSZRJFAPSA-N 459.449 3.677 0 40 JHAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 14139742 XAROAWNLICTKRA-FQEVSTJZSA-N 496.814 3.778 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)ccc1C 14246696 ZLOKHIDZNMDUDZ-JOCHJYFZSA-N 455.580 3.928 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(O)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17243602 LNNINTKZBFTUFZ-JOCHJYFZSA-N 454.490 3.982 0 40 JHAB CN(Cc1ccc(Br)s1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 18107764 KUCJUDUUEKGJIY-UHFFFAOYSA-N 457.415 3.957 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1C 20008848 MUDFJSRXGXJESY-FQEVSTJZSA-N 460.502 3.810 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20106790 WUSYFMBJISYHCC-MRXNPFEDSA-N 477.424 3.969 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 20120779 XKVFIPIGOAXYHL-UHFFFAOYSA-N 484.560 3.800 0 40 JHAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCN(CCc5ccccn5)CC4)c(C)c3cc12 20426545 IEVSMOBSHCDNTR-UHFFFAOYSA-N 459.546 3.871 0 40 JHAB biogenic Cc1ccccc1OCC(=O)Nc1ccc(C)c(OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 21797098 CHTXVONXCVWEJO-UHFFFAOYSA-N 461.522 3.685 0 40 JHAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)n2)C1 22325322 IVPYLDMKTCBQGY-ZIAGYGMSSA-N 471.652 3.979 0 40 JHAB O=C(NC1CCCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23118290 AZPODQKNOLJLDM-UHFFFAOYSA-N 484.618 3.629 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)CC2=O)cc1 23504661 NKBWQZYBQOMNMR-FUHWJXTLSA-N 493.576 3.568 0 40 JHAB Cc1sc2[nH]c(CN3CCN(C(=O)c4ccc(COc5ccccc5)o4)CC3)nc(=O)c2c1C 23935691 IYILCCPUZCRYNH-UHFFFAOYSA-N 478.574 3.731 0 40 JHAB COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(C)cc1 24492171 CECPVDCBCXRTFP-QFIPXVFZSA-N 470.522 3.969 0 40 JHAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 25650452 KZOFKXQEIGEJDA-QGZVFWFLSA-N 493.990 3.893 0 40 JHAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)CCc2c(C)nc(C)[nH]c2=O)cs1 26002071 CHHVBHUYVIKHEP-UHFFFAOYSA-N 454.552 3.821 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1C 28210226 DSNBAAVDJVBHGS-JOCHJYFZSA-N 478.570 3.589 0 40 JHAB CC1CCN(c2nnc(SCc3ccc(S(=O)(=O)N4CCCC4)o3)n2C2CC2)CC1 32931647 MREXBUCDWKXWHW-UHFFFAOYSA-N 451.618 3.519 0 40 JHAB COc1ccc(NC(=O)COc2ccccc2/C=C2\C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc1 33615780 DDHSCYNYDALYBY-STZFKDTASA-N 487.468 3.925 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)CC1 58176697 UGLIWMWLZKBYEG-UHFFFAOYSA-N 474.561 3.799 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)ccc2OC)cc1 59444240 FMHIEWGBTGLKFP-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccc(F)cc3)c(=O)c21 64817396 VQIILNBCGYBEOC-UHFFFAOYSA-N 495.536 3.568 0 40 JHAB COc1ccc([C@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 96336043 XMZHUUWTSPSXHM-REWPJTCUSA-N 467.474 3.514 0 40 JHAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc(S(N)(=O)=O)cc5)(C4)C2)C3)cc1 104578899 RFKCITZSHHGSMI-JKRLWXMKSA-N 482.602 3.662 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218632486 ZQMRKJPOIJTHCF-WOIUINJBSA-N 450.988 3.810 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 222671617 LAKCQAFXJRLWLB-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCc2ccccc2)cc1 222959276 MMWXISMHWTYOQI-FQEVSTJZSA-N 476.573 3.989 0 40 JHAB CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)s1 223202579 GLFUGDCWGHEMLX-LLVKDONJSA-N 481.452 3.747 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223252965 DKNAPIKLVGISLB-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1C(C)C 223382290 LEYOWZFQSAXNBQ-KRWDZBQOSA-N 450.576 3.905 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223809668 RECXAJVWDMQSPP-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223953343 XOFZGJYKJKUJEI-CQSZACIVSA-N 469.365 3.943 0 40 JHAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cc(Cl)cc(Cl)c1 224298666 OQEADDXZYUHQNF-UHFFFAOYSA-N 471.406 3.624 0 40 JHAB COc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1Cl 224766079 QPOBZPZAJUHAHM-UHFFFAOYSA-N 452.960 3.713 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224886270 ZHJWRLSIWKLZIS-LJQANCHMSA-N 476.595 3.669 0 40 JHAB COc1cccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224947350 KUFUUHVEGHBRAT-LJQANCHMSA-N 484.593 3.957 0 40 JHAB Cc1ccc(CN(c2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)cc1 225248046 FMLZAECKXDIJRD-JOCHJYFZSA-N 466.559 3.531 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225411111 SOAKIUCFDOXDEI-RBUKOAKNSA-N 456.583 3.977 0 40 JHAB Cc1cccc([C@@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)c1 225563342 AFZHAACIPVCDIC-DEOSSOPVSA-N 450.560 3.535 0 40 JHAB CN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(F)cc1 226083402 VXWYFOCYDPRLIH-AWEZNQCLSA-N 455.349 3.652 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 226404968 UOVSSRSFXGIFHG-UFRRYBOJSA-N 458.514 3.655 0 40 JHAB C[C@]1(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)CC(c2ccccc2Cl)=NO1 257218681 DECHZFVXZZEPAC-UPCLLVRISA-N 452.942 3.817 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1 257226610 FLIQYTKIEGJXNX-BVAGGSTKSA-N 454.542 3.501 0 40 JHAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1 257239929 HRKDUFNQRGRUHE-JOCHJYFZSA-N 451.350 3.935 0 40 JHAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1 257247873 JAYBSUOAXXPLJO-UHFFFAOYSA-N 456.970 3.890 0 40 JHAB Cc1cccc(CCN(CC(=O)O)C(=O)c2cnc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2C)c1 257344508 ZXQFKTUIZGHMDX-UHFFFAOYSA-N 496.608 3.977 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260792422 MALRRIWHNSBCIB-JOCHJYFZSA-N 499.677 3.588 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)cc2)CC1=O 408655327 GZUIUTUHWHTVPQ-COPCDDAFSA-N 488.540 3.890 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)c(OC)c1 408665898 MSJHAPSEJLNLNL-UHFFFAOYSA-N 479.327 3.757 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)c1 408925604 VBJVSMPCTPNNNB-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)cc1 409025713 ZKYRGMXIQLIIHQ-UHFFFAOYSA-N 463.987 3.807 0 40 JHAB CCOc1cc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)ccc1OC(=O)CC 409195621 RFASJQRJYKTCNW-YBEGLDIGSA-N 455.463 3.771 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409388064 BXECFYRNTKJNIE-AWEZNQCLSA-N 471.362 3.819 0 40 JHAB Cc1c(C)n(C[C@H](O)CN(CCCO)Cc2cccc(OCC(=O)N3CCCC3)c2)c2ccccc12 585269608 BASBSGPDRVNYID-RUZDIDTESA-N 493.648 3.505 0 40 JHAB O=C(COc1ccc(F)cc1F)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 642025207 KCOHZWKFKKHMRB-UHFFFAOYSA-N 482.409 3.757 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCN(C)CC3)cc2Cc2cccc(c2)C1 643579883 JBMCYSSHECOBPB-UHFFFAOYSA-N 465.638 3.532 0 40 JHAB CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2Cl)CCC1=O 1615161685 WTBTZQSHEVOXBZ-QFIPXVFZSA-N 486.012 3.946 0 40 JHAB Cn1c(COCC(=O)NC[C@@]2(c3ccccc3)CC[C@H](O)[C@@H](N3CCCC3)CC2)nc2ccccc21 2037883953 KPCDVPNGMGOUGS-ZEZDXWPOSA-N 490.648 3.543 0 40 JHAB CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C 846886 MRQJJEURGRLDSP-KRWDZBQOSA-N 486.546 3.669 0 40 JHAB CCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)ccc1C 1251413 JZPMRVJMIJLBPN-UHFFFAOYSA-N 475.574 3.675 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1376297 PRRJIKAFTGTAAH-VWLOTQADSA-N 487.491 3.843 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1O[C@H](C)C(=O)O 2178491 INUGVMIPOLMKLD-MXDDHBLUSA-N 484.530 3.839 0 40 JHAB CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCCOc1ccccc1 3125406 QKSUZNLJVQLYHF-UHFFFAOYSA-N 497.440 3.710 0 40 JHAB CN(Cc1ccccc1)C(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3363663 VOBJZBZJJDUGGL-UHFFFAOYSA-N 455.543 3.784 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C 3430995 YPYXGRWPLSTUFP-CQSZACIVSA-N 462.333 3.904 0 40 JHAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 3444720 NXUJJAIGNXBLMH-AWEZNQCLSA-N 459.351 3.712 0 40 JHAB COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(C(C)C)cc4)CO[C@H]23)cc1 4235702 OTMXTKUZAWJZBY-DXBBTUNJSA-N 455.511 3.724 0 40 JHAB biogenic,in-vitro CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1 6134575 UCJMLIIAXFOASG-QHCPKHFHSA-N 482.560 3.747 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 6550888 GPSZYGJYKNXIRT-VWLOTQADSA-N 488.592 3.858 0 40 JHAB COc1ccc(-[n+]2c(O)c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)c(O)cc32)cc1 8384770 HCEDIHNRAXSTDF-UHFFFAOYSA-O 452.490 3.649 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4cn[nH]c4c3)cc2)cc1 8557631 BDBDZLDBXQSAEY-UHFFFAOYSA-N 450.520 3.714 0 40 JHAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1=O 8718912 IHLLZBFWCWEDSH-UZUQRXQVSA-N 466.881 3.671 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 8825746 DCIOMVRUZGJHFT-KCWXNJEJSA-N 499.567 3.911 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1Cc1cccs1 9128691 DGFSHTNMLDUGDE-RUZDIDTESA-N 479.558 3.636 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1nc3c(s1)CCCC3)n2CC 9130051 CZKMLDIMTUXICE-UHFFFAOYSA-N 489.667 3.993 0 40 JHAB Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1 9187356 GMTHEADVQGQXGY-UHFFFAOYSA-N 477.447 3.938 0 40 JHAB Cn1cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(-c2ccc3c(c2)OCCCO3)n1 9339415 ZJWAFNCCUYNVGX-CJAUYULYSA-N 460.534 3.994 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccco1 9365935 COTSTZVAYJZWAC-FQEVSTJZSA-N 476.558 3.706 0 40 JHAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C(F)(F)F)c2)c1 9382013 DBVVPTQANKAZQD-UHFFFAOYSA-N 489.479 3.554 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(Br)s2)c1 9440431 XPEVCJUVZJGBGZ-UHFFFAOYSA-N 452.355 3.983 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)Cc1sc(N)nc1-c1ccc(C)cc1 9540639 QKPKXTDYSVSHBG-UHFFFAOYSA-N 455.536 3.791 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1 9707706 UBJOXPHKHONUKR-UHFFFAOYSA-N 494.436 3.815 0 40 JHAB O=C(COC(=O)CNC(=O)c1cccs1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 9883648 HQEKPZTUBGPTRP-UHFFFAOYSA-N 454.348 3.697 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(F)c2)c1 9907891 MTQJGLVUVOVMTE-UHFFFAOYSA-N 461.493 3.827 0 40 JHAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)C(=O)NCc1ccccc1 9914200 VOLAMTWHDIZVCQ-NVXWUHKLSA-N 469.632 3.923 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCCO4)nnc12 10051839 PNJQPCXEZMUYRA-UHFFFAOYSA-N 479.562 3.736 0 40 JHAB O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cn(Cc2ccccc2)nc1-c1cccnc1 11528316 PGTCDXXTZHMEPR-UHFFFAOYSA-N 455.518 3.621 0 40 JHAB COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 11696117 IIWCTBSGKXEGIE-HXUWFJFHSA-N 490.585 3.705 0 40 JHAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)/C=C\c2ccc3c(c2)OCO3)[nH]c(=O)c1C 11854944 HNDXKHYCPKTNPJ-VURMDHGXSA-N 461.503 3.682 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc(C(C)=O)c1C 11914103 SBPWCBDMXGCTDX-UHFFFAOYSA-N 459.911 3.887 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)[C@H](NC(=O)c3cccs3)C(C)C)CC2)c(OC)c1 11918757 IZAVHBLANQMZFW-JOCHJYFZSA-N 458.580 3.844 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 12552115 VLTWEUWJJVAGMD-MRXNPFEDSA-N 468.531 3.758 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1 12552204 JJRJCNPMLUMNGC-VWLOTQADSA-N 495.601 3.818 0 40 JHAB Cc1cc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)nc2)no1 12825194 PEFPWUBKWCSUTF-UHFFFAOYSA-N 485.747 3.628 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 12898025 UUMMQAVRWYOQIK-SFHVURJKSA-N 457.596 3.523 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(C1CCCCC1)C1CCCCC1 13058104 OYKPVEMDZCZYGL-UHFFFAOYSA-N 453.674 3.548 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc([C@@H](C)O)cc3)cc2)CC1 13070560 JHYZORAAIODENT-HXUWFJFHSA-N 479.602 3.812 0 40 JHAB O=C(CCCNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13098181 GUIQBOCRMIQQOF-UHFFFAOYSA-N 471.558 3.508 0 40 JHAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc2c(c1)OCCCO2 13112250 BZQUTVHNGXADRJ-UHFFFAOYSA-N 470.879 3.676 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2)s1 13118075 SYJBZTNISHFKGU-UHFFFAOYSA-N 490.632 3.545 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 13507254 KKRYYCVRPFEHFU-RUZDIDTESA-N 474.561 3.855 0 40 JHAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 13670109 MIYNZORPGGLNGO-UHFFFAOYSA-N 469.529 3.503 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](C(=O)NCCc3ccc4c(c3)OCO4)C2)c2ccccc12 14245347 PVNJGUXHMGMJOS-IBGZPJMESA-N 460.530 3.788 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1 14276940 AKRVYBDTECVIFS-UHFFFAOYSA-N 481.405 3.797 0 40 JHAB CC[C@H](OC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1)C(=O)Nc1cc(C)on1 14679770 UEEYAZBTADPULB-YRNRMSPPSA-N 457.527 3.725 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 16692577 DZONEMKGFYJZLZ-UHFFFAOYSA-N 477.366 3.669 0 40 JHAB O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F)N1N=C(C(F)F)C[C@]1(O)C(F)F 17143472 PPJHQYJTNZAOGR-XAEJFWIOSA-N 461.366 3.667 0 40 JHAB COCCn1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19594022 XPCJMMTWVLZPKU-HSZRJFAPSA-N 497.525 3.798 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 19930849 LITRVNIPUOLYPL-XXBNENTESA-N 482.602 3.779 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014944 DCXZRDJNBNCGPD-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB Nc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc(Nc2ccc(Oc3ccccc3)cc2)n1 20018839 PDNDURVISXVMDR-UHFFFAOYSA-N 471.521 3.541 0 40 JHAB Cc1cc(I)ccc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 20111412 IGWATGZDEUSSDL-UHFFFAOYSA-N 464.712 3.877 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1OCC 20488558 JXRKSHMYIVPVCP-LJQANCHMSA-N 474.623 3.903 0 40 JHAB CCOc1cc(/C=C/C(=O)OCC(=O)N2CCCC2)ccc1OCCOc1ccc(F)cc1 20892531 OXRJREOKYHFIFQ-WUXMJOGZSA-N 457.498 3.861 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)OCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)cc12 21374325 CJOBOTMMSDJVIA-QGZVFWFLSA-N 491.635 3.880 0 40 JHAB CCOC(=O)c1cnc(SCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)nc1N 21465873 FUTOCPZFRYEAKA-OAQYLSRUSA-N 491.573 3.714 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 22249088 UHMPYIZXRJPFHH-HNNXBMFYSA-N 485.002 3.644 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc2sc(C(=O)OC)cc2c1)S(C)(=O)=O 22252412 BMWZGFXIEUEZCB-UHFFFAOYSA-N 492.575 3.743 0 40 JHAB COc1ccccc1NC(=O)Cc1noc(COC(=O)CCc2ncc(-c3ccccc3F)o2)n1 22286795 QIIIJLKVCGUFGA-UHFFFAOYSA-N 480.452 3.730 0 40 JHAB CCN1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1 22457543 NTRYPVBJLOOOHU-KXBFYZLASA-N 472.474 3.556 0 40 JHAB Cc1c(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cnn1-c1ccc(C(F)(F)F)cn1 23695994 PQOQTVXQWVMPRX-UHFFFAOYSA-N 471.483 3.763 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(OC(C)C)cc2)cc1I 30849713 ADGSBPBWKNGWHZ-UHFFFAOYSA-N 461.321 3.566 0 40 JHAB Cc1cccc(N2CCN(CCNc3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)c1 31577163 APOHRIQJNPSQIF-UHFFFAOYSA-N 492.933 3.842 0 40 JHAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1 32126616 QKLHYPAHBCCSCP-UHFFFAOYSA-N 489.439 3.881 0 40 JHAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)c3cc(C)n(C(C)C)c3C)CC2=O)cc1OC 32731712 OFZGJSGFFVQYHR-FQEVSTJZSA-N 470.566 3.520 0 40 JHAB CCCCCNC(=O)C1CCN(C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)CC1 32931223 VYFWYWIHOWKEBF-UHFFFAOYSA-N 451.493 3.753 0 40 JHAB COc1cc(OC)cc(C(=O)/C=c2\s/c(=C/c3ccc(C)cc3)c(=O)n2Cc2cccc(F)c2)c1 33479956 ZLKVHEYXGOLJDC-WLOODJLCSA-N 489.568 3.915 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 35376265 CLQQKVVUKGGNPC-UHFFFAOYSA-N 466.559 3.532 0 40 JHAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(C/C=C/c3ccccc3)CC1)cn2CCC(=O)O 36369823 IKFYRUCZQPCYNP-ZWDKTXKMSA-N 477.561 3.581 0 40 JHAB biogenic Cc1ccc(NC(=O)C2CCN(Cn3nc(-c4ccc5c(c4)OCO5)oc3=S)CC2)nc1 40155503 IYSAEMKOZJYKQD-UHFFFAOYSA-N 453.524 3.613 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2cc(OC)cc(OC)c2)c1 40312494 GAUQUKOLIPYLCC-QFIPXVFZSA-N 450.495 3.702 0 40 JHAB biogenic COC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(OC)c4)nc23)cc1 40485209 KJXFOTYJYXBEPF-UHFFFAOYSA-N 482.496 3.750 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1 41086157 MQUWFQFCRFIPQJ-UHFFFAOYSA-N 496.574 3.967 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)Nc3ccc(OC)c(OC)c3)c2)c2c(c1=O)CCCC2 46027601 KNHULSDDUGBDNH-UHFFFAOYSA-N 483.590 3.935 0 40 JHAB O=C(Nc1cnc2ccccc2c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 48286483 POJMKFOLDKWRKQ-OAHLLOKOSA-N 466.382 3.851 0 40 JHAB CCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O 57427190 AVDJQBXYWHBDJZ-UHFFFAOYSA-N 454.321 3.565 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc1F 57491291 TZYDWYQPSNFENO-UHFFFAOYSA-N 453.495 3.617 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)cc1F 67218269 ULPDOPNLDMBSIA-UHFFFAOYSA-N 453.495 3.617 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1Cl 67219253 RMOXYBJSYIQPHI-UHFFFAOYSA-N 494.870 3.653 0 40 JHAB CC[C@@H](C)n1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(C)[nH]c2c1=O 67239078 NGFTUSGUTDGADQ-MRXNPFEDSA-N 457.575 3.584 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(=O)OC(C)C)CC[C@@H](C)C3)C2=O 72314827 XUMQYEBNWVNIJJ-JEKYJLJSSA-N 475.611 3.877 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)/C=C/c3ccc(F)cc3)C2=O)cc(OC)c1OC 96544332 JPWHJLQLCSJMPL-KEAYEENMSA-N 486.521 3.717 0 40 JHAB COc1ccc(C(=O)c2ccc(N3CCN([C@@H]4CC(=O)N(c5ccc(F)cc5)C4=O)CC3)cc2)cc1 100176719 CUHQINNHKYSKEG-RUZDIDTESA-N 487.531 3.519 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(NC(C)=O)cc1 138511993 ZXWQEDRYXRKEAQ-UHFFFAOYSA-N 461.902 3.598 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1 222585229 KBNJWIGFXWJESS-QGZVFWFLSA-N 493.423 3.838 0 40 JHAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 222668414 CFOFTWSXKLSCFX-UHFFFAOYSA-N 456.539 3.684 0 40 JHAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)OCCO2 222672725 UCQIHOPFRDTOJN-QGZVFWFLSA-N 452.532 3.774 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-c1cccnc1 223173873 AKGRGLQRIWDSHB-LOSJGSFVSA-N 476.650 3.579 0 40 JHAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1CCCN1CCOCC1 223198297 XTGDNIRYLLLAST-GOTSBHOMSA-N 483.041 3.616 0 40 JHAB O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433990 QJDOAXBGRWFGQD-DEOSSOPVSA-N 452.938 3.597 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 223446866 BGJCSIPBXTWIMJ-HXUWFJFHSA-N 463.372 3.698 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 223686675 UKWWJZHBKDHPDI-UHFFFAOYSA-N 469.003 3.607 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 223884817 ZHJKSWSLHWIQNQ-UHFFFAOYSA-N 482.602 3.789 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224357595 HZYANHZLQVYEIS-UHFFFAOYSA-N 489.396 3.870 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224637323 KHUBQMDYQYGOSW-LJQANCHMSA-N 494.057 3.828 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1c(F)cccc1Cl 224839496 HXGJHLQLADEWPI-CQSZACIVSA-N 475.007 3.692 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224846856 IMCGLHGMROJYPL-UHFFFAOYSA-N 487.666 3.934 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCCCC1 225050096 QBFOXBBWPOXHLD-UHFFFAOYSA-N 477.633 3.749 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225184381 BTZNXFSGLUZZMP-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CC(C)Oc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 225537858 AKGWPCZOTQUZEI-FQEVSTJZSA-N 462.587 3.763 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 225563086 MTEZYBSZCTYQCR-IBGZPJMESA-N 494.057 3.665 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)c1 257221997 DRMOYJCEOATKHS-IBGZPJMESA-N 451.523 3.529 0 40 JHAB CC(=O)N1CCN(C(=O)C2(C)CCN(C(=O)c3ccccc3F)CC2)C[C@H]1c1ccccc1 257257546 KQBOPAJMFFKQGD-QHCPKHFHSA-N 451.542 3.500 0 40 JHAB CN(c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)S(=O)(=O)c1ccc(Cl)cc1 260907963 VBKMVTXEVHSFOT-IBGZPJMESA-N 472.950 3.735 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)cc1OC 408551021 GSYFGQXEZDDASU-AWEZNQCLSA-N 483.384 3.506 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1 408614357 BGOLHCDFQPDMTD-LJQANCHMSA-N 461.518 3.529 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408626423 XCNVFRVQHQALSF-UHFFFAOYSA-N 472.394 3.926 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 408651913 BQWSBCONNXMCAY-KRWDZBQOSA-N 472.925 3.832 0 40 JHAB 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)c(C)c1 408653976 FVAYYOYQPATRNL-QCWVNVONSA-N 472.541 3.797 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408659209 MHCYZAOUPGWMEI-ROUUACIJSA-N 468.893 3.600 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1Br 408661353 VNJPRSALLGKKEM-NVXWUHKLSA-N 459.340 3.849 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)c1 408662961 OJPGRXHWSXZRQW-ARBPTSGCSA-N 462.502 3.610 0 40 JHAB Cc1cccc(Oc2ccc(NC(=O)COC(=O)CCC(=O)Nc3nnc(C)s3)cc2)c1 408689281 RUEFAMGTRWFEFL-UHFFFAOYSA-N 454.508 3.848 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@@H]1c1ccccc1 408729613 BOMIEMLQZQJTKB-MTGKDYNDSA-N 483.387 3.670 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1OCC(=O)Nc1ccccc1 409094770 GBPZQFPKYADJNQ-XDHOZWIPSA-N 484.530 3.701 0 40 JHAB CCOCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 409145879 SGZSYEIBJHLQRQ-UHFFFAOYSA-N 458.502 3.752 0 40 JHAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)COc2ccccc21 643571271 BQWRTDYLTAIECE-UHFFFAOYSA-N 480.561 3.647 0 40 JHAB Cc1cccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c1 643574929 BOPZIBAGXUDPSA-UHFFFAOYSA-N 450.579 3.915 0 40 JHAB CCN1CCCCCCN(C(=O)c2nccnc2N)[C@@H](C(C)C)COc2ccccc2C1=O 643584058 KHNQMZQWBCNFDT-HXUWFJFHSA-N 453.587 3.641 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1c2ccccc2Sc2ccccc21 1022029 HXEHGZJXQHSKTK-UHFFFAOYSA-N 482.583 3.916 0 40 JHAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccccc5Cl)CC4)nc32)cc1 1324634 JUBWMWMLXYDAFX-UHFFFAOYSA-N 462.941 3.545 0 40 JHAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)cc1 1470261 UHHPZSHINQSXRR-LJJBLSSYSA-N 462.571 3.504 0 40 JHAB O[C@@H](Nc1nc(N[C@H](O)C(Cl)(Cl)Cl)nc(-c2ccccc2)n1)C(Cl)(Cl)Cl 1673415 PFMHXNODHKQGST-RKDXNWHRSA-N 481.982 3.740 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc1 2723507 FBJKUVRLMGKJKN-UHFFFAOYSA-N 488.566 3.817 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1 3291496 HREVWDVFHGREAD-UHFFFAOYSA-N 477.933 3.940 0 40 JHAB O=C(O[C@@H]1CCOC1=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 6343441 NQCPFBVVSNJMER-OAHLLOKOSA-N 463.817 3.632 0 40 JHAB O=C(O)CCC(=O)Nc1ccccc1OS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 8881281 JBGNLHIOAJGASV-UHFFFAOYSA-N 451.806 3.930 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 8979807 CEYQTVVYEPRCEF-SFHVURJKSA-N 494.548 3.642 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1 8995098 BDCDEUJHWNIRRG-HHHXNRCGSA-N 488.588 3.954 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C(=O)N1CCCCC1 9095000 FPRIIQYCZQRKAT-UHFFFAOYSA-N 497.573 3.645 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cccc(C)c2)cc1 9113125 VEUFBYYUQHQEBK-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB COc1ccc2c(COC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cc(=O)oc2c1 9124837 RJGDRYWLVUPOQN-UHFFFAOYSA-N 465.483 3.959 0 40 JHAB O=C(NCCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1CCN(C(=O)c2ccccc2)CC1 9129641 UOZDOELHCWMBKC-UHFFFAOYSA-N 479.890 3.613 0 40 JHAB O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9255316 BLPQWDBDNVYSKC-UHFFFAOYSA-N 469.954 3.989 0 40 JHAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N3CCc4ccccc43)n2C)C(C)C)cc1 9263365 KRXORMMLIVGEPC-QFIPXVFZSA-N 479.606 3.632 0 40 JHAB O=C(N[C@@]1(C(F)(F)F)NC(=O)N(CCCc2ccccc2)C1=O)c1cccc(C(F)(F)F)c1 9281676 KNCPQTMTPIMRLV-LJQANCHMSA-N 473.373 3.878 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9339029 MPUSVBDIUAXSIF-QFIPXVFZSA-N 472.570 3.927 0 40 JHAB CCN(C(=O)COc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)[C@H]1CCS(=O)(=O)C1 9453994 SPDCUDMFBXWSHC-INIZCTEOSA-N 491.949 3.653 0 40 JHAB COc1cc(C(=O)Nc2nc(CC(N)=O)cs2)cc(Br)c1OCc1ccccc1 9459929 HJTLWOSJRYRUMA-UHFFFAOYSA-N 476.352 3.773 0 40 JHAB Nn1c(COc2cccc(Br)c2)nnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1 9463071 CGTJZQBQJMAHQL-LJQANCHMSA-N 488.411 3.789 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCCCC(=O)c3ccc(F)cc3)CC2)c1 9506906 VLRNMXGXRNLQPK-UHFFFAOYSA-N 475.538 3.635 0 40 JHAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)NC(=O)N[C@@H]3CCCC[C@H]3C)nc2s1 9507942 USBAYRSDMDJBNQ-RHSMWYFYSA-N 480.656 3.554 0 40 JHAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)CCN1C(=O)NC(C)(C)C1=O 9516816 SSPGWVNCTKNCAG-UHFFFAOYSA-N 493.995 3.931 0 40 JHAB O=C(COc1ncnc2scc(-c3ccccc3)c12)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9562564 WGRLQGUAPMLETQ-FQEVSTJZSA-N 493.610 3.953 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NC(=O)Nc4ccc5c(c4)OCO5)c(=O)c23)cc1C 9576883 RQPUEDWSGBAXAI-UHFFFAOYSA-N 476.514 3.819 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccccc1-c1ccccc1 9753532 VSGLCOWSCHSQAE-IBGZPJMESA-N 466.559 3.781 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1 9764766 SUJZZXPDAYFTTD-HSZRJFAPSA-N 482.577 3.699 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nc4nc(C)cc(C)n4n3)n2)c(OC)c1 9792052 FRLLOQFBMKPCGP-UHFFFAOYSA-N 456.553 3.613 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 9949192 XYROODJVEOYUKM-UHFFFAOYSA-N 464.982 3.910 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccccc1F 10282124 AQUJBQWWJXVMCB-UHFFFAOYSA-N 450.601 3.972 0 40 JHAB COc1ccc(OC)c(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10362102 AXSYTOWNAUKBQX-UHFFFAOYSA-N 456.948 3.551 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3C)n2c1 11182057 GXRDLWLVVHIOCM-AWEZNQCLSA-N 482.031 3.841 0 40 JHAB CCCOc1ccc(C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1OC 11772300 WRJBAOUQXCZHEP-UHFFFAOYSA-N 459.539 3.797 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(N2Cc3ccccc3C2=N)ccc1N1CCOCC1 12582094 XOYUXBQBHJCRMD-UHFFFAOYSA-N 478.574 3.678 0 40 JHAB O=C(c1ccc(Br)cc1)[C@H](C(=O)N1CCc2ccccc2C1)n1ccccc1=O 12628233 MBOGFOMPCNKUKP-OAQYLSRUSA-N 451.320 3.620 0 40 JHAB CCc1cc(=O)oc2cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)c(Cl)cc12 12661791 ZKGKPBNFYHFKRJ-NRFANRHFSA-N 494.931 3.995 0 40 JHAB biogenic NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703675 GRZROUIEBDHSPT-GOSISDBHSA-N 487.969 3.518 0 40 JHAB O=C(COc1ccc(Cl)cc1Br)N[C@H](CN1CCOCC1)c1ccccc1 12805333 QVOOZNZDLVEZMF-GOSISDBHSA-N 453.764 3.671 0 40 JHAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12852558 QJCMVMJUZJTOCO-UHFFFAOYSA-N 481.471 3.848 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1Cl 12885848 RDNDPKSUFHGKJJ-MRXNPFEDSA-N 478.998 3.779 0 40 JHAB CCc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)cc1 12988321 HOJIDFDDWCXCBF-UHFFFAOYSA-N 464.031 3.501 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13128414 AXFRSKSXALDWJF-QMZDIEEXSA-N 494.569 3.906 0 40 JHAB Cc1cccc(C(=O)O)c1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 13243862 QYDHJAPDEJALGU-UHFFFAOYSA-N 499.552 3.830 0 40 JHAB O=C(CSc1nnc(NCc2ccccc2)s1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13413049 QBXJPXQCCIBBCB-GOSISDBHSA-N 467.576 3.536 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCC(C)CC1 13562472 MHTXCEDPCBADMX-UHFFFAOYSA-N 480.590 3.812 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713156 MCNQBEZDPWVHLY-KRWDZBQOSA-N 472.348 3.783 0 40 JHAB Cc1cccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)c1 13856233 ZEAAVQNTHZXOFS-UHFFFAOYSA-N 469.950 3.829 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 14190121 RBHZYQWOEGSZKI-ISKFKSNPSA-N 470.013 3.690 0 40 JHAB CC(C)[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)c1ccc2c(c1)OCCCO2 14636387 CTCOTOSALVPZOA-NRFANRHFSA-N 466.987 3.879 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCCCCOc1ccc(Cl)cc1 14899795 SLWVHFJNGKFFIQ-UHFFFAOYSA-N 455.868 3.931 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 17951696 CNUXKJVOYXFDRT-UHFFFAOYSA-N 476.650 3.694 0 40 JHAB CN1CCN(C[C@H](O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)CC1 19367238 PKPJTJQUJNYLTA-FQEVSTJZSA-N 466.578 3.870 0 40 JHAB COc1ccc(CCNC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 20397470 AZGHVVKDJGNMNI-OAQYLSRUSA-N 467.591 3.508 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(OCC)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786760 ULZOJTJKEALFHQ-FQEVSTJZSA-N 484.574 3.969 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2C(=O)OC)cc1C 22268537 HQAJAQGNXNUMPQ-HSZRJFAPSA-N 496.585 3.709 0 40 JHAB CCN(Cc1cccc(F)c1)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 22373471 WYJVLVOMAMZOPJ-UHFFFAOYSA-N 454.571 3.742 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1 22997292 QSSGLZBLPRDFGJ-UHFFFAOYSA-N 487.647 3.524 0 40 JHAB CCNc1nn(CC(=O)Nc2ccccc2OCC)c(N)c1-c1nc(-c2ccccc2C)no1 23125428 OWLYJSWTOFPEIL-UHFFFAOYSA-N 461.526 3.960 0 40 JHAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4C)c(=O)n3c2c1 23126107 SISNRMRKKGCXIZ-FQEVSTJZSA-N 495.583 3.744 0 40 JHAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1cccc(NS(C)(=O)=O)c1 25239092 MMADGBRVZKNYPD-UHFFFAOYSA-N 476.558 3.849 0 40 JHAB O=C(c1ccco1)N1CCN(C(=O)c2ccc(COc3ccccc3Br)o2)CC1 27971042 JMXNMAHEJZIPHN-UHFFFAOYSA-N 459.296 3.812 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1 32127988 LGPMVBLUDJVPFK-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1cccc(N2CCCS2(=O)=O)c1 32885476 LYQQHYJDBZGIGU-UHFFFAOYSA-N 462.524 3.758 0 40 JHAB COc1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)cc1 33170186 HHQUDUNUQCZRCC-UHFFFAOYSA-N 465.579 3.551 0 40 JHAB CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccccc2C)c1 35378696 NDRPJHQANCKWAE-UHFFFAOYSA-N 481.530 3.529 0 40 JHAB CCS(=O)(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1ccco1 35684037 GCWCJVJKKMFANP-HXUWFJFHSA-N 459.549 3.581 0 40 JHAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2cccn2C)NC(=O)N[C@H]1c1ccccc1OC(F)F 36389912 HMKQSWHAHHIPOS-NQIIRXRSSA-N 474.508 3.635 0 40 JHAB COc1cc([C@@H](C)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)ccc1OCc1ccncc1 40145827 PPIFBUPKSZWDPB-XXBNENTESA-N 495.601 3.700 0 40 JHAB Cc1cc(Br)c(O)c(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1 40151889 ZTVBPOWVIYBDIR-UHFFFAOYSA-N 475.339 3.931 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC 44883177 GIXJVRQZRJMWNM-UHFFFAOYSA-N 488.591 3.642 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4F)c3N)c(C)o2)cc1 57511880 MXLHINWOGXHQCD-UHFFFAOYSA-N 454.437 3.801 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1C 64986060 ZWFWHIJPXUWQHR-XMMPIXPASA-N 494.569 3.993 0 40 JHAB Cc1cccc2cc([C@@H]3SCC(=O)Nc4c3c(O)nn4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c12 96117102 LTMNJWPQWULUCO-LIRRHRJNSA-N 454.552 3.643 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 100749429 YTYVWKQNBOUIQA-FOJFLRGESA-N 455.510 3.901 0 40 JHAB CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 101480254 FFZPMNKNCANKIU-PIAWWSJMSA-N 476.960 3.977 0 40 JHAB Cc1ccc(/C=c2\s/c(=C/C(=O)c3ccccc3Cl)n(CC(=O)N3CCC(C)CC3)c2=O)cc1 102909604 KXFGAIGVIKOEPV-IUYWIDLLSA-N 495.044 3.622 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCCN21 107177391 KEQYJSODVIVFTK-LYXWCMDISA-N 469.463 3.753 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108914457 DAQDCVBXSWKXIK-GBWYYYKWSA-N 485.625 3.891 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1OC 109047119 RAORLTCUASBNKU-LJQANCHMSA-N 468.575 3.600 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(C)c1 222854215 RNKLNCJMOJLUFZ-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC2CCCC2)cc1 224073024 QZMFVXILZMBAQP-IBGZPJMESA-N 466.578 3.875 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl 224156491 ODQJCFIOJZJXIG-UHFFFAOYSA-N 471.406 3.898 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(C)cc1)S(C)(=O)=O 224677378 AKUBTMBXTCAZOG-DEOSSOPVSA-N 457.640 3.842 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)ccc21 225034411 FDXIBXLWXYRYHL-UHFFFAOYSA-N 494.809 3.965 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225067676 TWUWBWLYBWEYTG-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 225210837 YVGLNULGAPNZPJ-OPXMRZJTSA-N 491.617 3.824 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccco3)C2)cc1 225519259 KMSGGTPHECHTIE-LJQANCHMSA-N 481.574 3.557 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225560550 HONQHIHFFSEHAP-IBGZPJMESA-N 494.057 3.665 0 40 JHAB COc1cccc(-c2cc(C(=O)N3CC[C@@H](Oc4ncccc4Br)C3)n(C)n2)c1 238898129 RFUMHORFSXAYHM-MRXNPFEDSA-N 457.328 3.547 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](C(=O)OC)(c2ccccc2)N[C@H]3c2ccccc2F)cc1 245229940 IQBTZIBWLRYEFJ-NLJXWPIHSA-N 488.515 3.743 0 40 JHAB COC(=O)[C@]12C(=O)[C@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C 253590488 YQWMVPHLXAVIRH-USXZIUMMSA-N 488.621 3.805 0 40 JHAB biogenic,in-vitro O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCn2cncn2)C1)N1CCCCC1 257240356 HTCMCQIFRHOFJY-RUZDIDTESA-N 488.032 3.802 0 40 JHAB C[C@H](NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260842948 ZDJRFWRYZKEFRW-KBPBESRZSA-N 472.485 3.509 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cccc1OC 408531072 LVJISFPKTOSIOD-YBFXNURJSA-N 484.530 3.539 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1ccccc1 408618196 DIOFLVLRCQAVSE-UHFFFAOYSA-N 466.603 3.896 0 40 JHAB O=C(Oc1cccc(N2C(=O)CCCC2=O)c1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408640791 JUQPAMVXVXLNCV-CYBMUJFWSA-N 461.301 3.995 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408651406 CIROXJAORLAWFK-KLCOADPKSA-N 472.541 3.797 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408657891 PSTPRSIHYZASKV-QGZVFWFLSA-N 472.925 3.832 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O 408668024 UPLWNJCVWXHGPD-UHFFFAOYSA-N 479.714 3.579 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(C)cc3)c(C)c2)cc1 408680035 XXHUAGCUIYEXOL-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB CCCc1sc2nc(SCC(=O)N3CCOCC3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409109427 DQWVBUULYJULSP-UHFFFAOYSA-N 473.620 3.668 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O)Nc1ccccc1N1CCOCC1 409217526 PSBBRRUNMHRCQE-CPNJWEJPSA-N 457.939 3.852 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 409357415 JBQYCMNTRJUUGW-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)c3ccccc3)CC1)C(=O)N2 585113197 AGCXMZBSNGMTET-XMMPIXPASA-N 454.530 3.600 0 40 JHAB Cc1nc(C)n(CC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1 643567299 YCVNFYCLOSVARZ-LOSJGSFVSA-N 458.610 3.773 0 40 JHAB CN1CCC[C@@H](CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)C1 643584483 NXEJNOHBHHDWHI-QFIPXVFZSA-N 477.653 3.854 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(C)c1 941696 UUYAEFVTRSCLQQ-QHCPKHFHSA-N 456.498 3.693 0 40 JHAB COc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)NC2=O)cc1OC 1058327 PFGQJXHCKYMDNR-VGOFMYFVSA-N 468.678 3.879 0 40 JHAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc23)cc1 2119704 KAUDXAIMFIYTTL-FQEVSTJZSA-N 453.491 3.771 0 40 JHAB biogenic COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)cc1 2688505 JKRQKJGTRXNJEW-UHFFFAOYSA-N 474.444 3.748 0 40 JHAB Cc1ccc(CNC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3294816 HOSQBDLSCNRTGS-UHFFFAOYSA-N 455.543 3.750 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)sc2c1CCC2 3421460 RTWIIRJRIIURPH-GFCCVEGCSA-N 489.648 3.566 0 40 JHAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC)cc4OC)c(=O)n3n2)cc1 3649078 ZTABPDLLLZKXLO-STZFKDTASA-N 451.548 3.952 0 40 JHAB O=[N+]([O-])/C(=C\Nc1cc(C(F)(F)F)ccn1)S(=O)(=O)c1ccc(Br)cc1 6088276 VLZHBARAAOUFBB-MDWZMJQESA-N 452.208 3.824 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc(OC)c1OC 8894968 QGMKFOIDOKIYBL-UHFFFAOYSA-N 490.294 3.583 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)cc1 8983399 BNAKFQUDEQETRU-OAHLLOKOSA-N 457.518 3.851 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C(=S)N2Cc2ccco2)cc1 9075939 SFNKKEXJVDZYMV-QFIPXVFZSA-N 463.559 3.857 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)c2c([nH]c(=O)[nH]c2=O)N1 9090616 VFSWLANOSQGTSZ-LJQANCHMSA-N 489.557 3.760 0 40 JHAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 9094875 IIDJEHDLKRDIIE-QHCPKHFHSA-N 472.994 3.597 0 40 JHAB Cc1nn([C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9154307 YOPHMIBAKKMTGL-SFHVURJKSA-N 464.591 3.940 0 40 JHAB Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9160676 YFVHBRCSMSIKCF-UHFFFAOYSA-N 467.932 3.896 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)N2CCCCC2)cc1 9465398 BLWPWUAOASRSCA-DQEYMECFSA-N 485.650 3.500 0 40 JHAB O=C(NCCOc1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 9508204 YHLLFWTYXSTULB-UHFFFAOYSA-N 462.930 3.766 0 40 JHAB Cc1cccc(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3ccc(Br)cc3)n(C)c2=O)c1 9519056 UXEDQDGXCFKMQF-INIZCTEOSA-N 494.393 3.804 0 40 JHAB CCn1c(SCC(=O)N(C)Cc2ccco2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9520439 ZCERSQDEADPLIU-UHFFFAOYSA-N 476.624 3.575 0 40 JHAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCC(C(=O)N2CCCCCC2)CC1 9544873 XZPPCGWXBXFJLF-UHFFFAOYSA-N 487.597 3.881 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@@H]2COc3ccccc3O2)nc1C 9634274 DAYXUNZJNIZNBC-FQEVSTJZSA-N 496.541 3.545 0 40 JHAB CC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713262 MLEFSPQJKKODII-QGZVFWFLSA-N 455.518 3.572 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1C(=O)Nc1ccccc1 9721562 DVXHHILBOFQJGO-UHFFFAOYSA-N 472.545 3.934 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)ccc1F 9740693 NAPHFJVZHYSJNS-SFHVURJKSA-N 461.895 3.705 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)C2)cc1 9782818 RYIBAHNQBGTYLL-KRWDZBQOSA-N 472.563 3.776 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)ccc21 9814307 VGZOWUSQQIYVMJ-UHFFFAOYSA-N 468.604 3.832 0 40 JHAB Cc1cccn2cc(COc3ccc(C(=O)NC4CCN(C(=O)c5ccco5)CC4)cc3)nc12 11531219 NCEYNXZMZJRZAF-UHFFFAOYSA-N 458.518 3.849 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c(OC)c1 11548949 BYISESJZFHSHSW-OAQYLSRUSA-N 476.570 3.607 0 40 JHAB CCn1c(CN2CCC[C@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12530865 OVWIDZQXVPKHKD-QHCPKHFHSA-N 455.628 3.906 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1 12567874 WLXNGDAAUGXCOQ-QGZVFWFLSA-N 496.614 3.959 0 40 JHAB CNC(=O)c1ccc(CN(C)C(=O)[C@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1 12745365 CPHUIXHOHXOHJM-NRFANRHFSA-N 473.573 3.719 0 40 JHAB CCn1c(=O)n(CCC(=O)Nc2ccnn2Cc2ccccc2Br)c2ccccc21 12750779 QLDPSMFCKLNYFK-UHFFFAOYSA-N 468.355 3.859 0 40 JHAB CCc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12752943 JHHOYOFDJARXTR-UHFFFAOYSA-N 470.570 3.672 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12764962 YWEZEETYCABLGU-UHFFFAOYSA-N 471.819 3.634 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12779482 FPQVLRNRRJLMPV-QHCPKHFHSA-N 453.564 3.764 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)C2=O 12788003 CHJCUOKNVANRHT-IZHWHUGBSA-N 452.486 3.517 0 40 JHAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1=O 12790037 UGKQKOOJYRLGEV-WMZOPIPTSA-N 457.596 3.750 0 40 JHAB C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)c1ccccc1 12915753 FQQLMZXIRZPUTA-MBSDFSHPSA-N 452.551 3.861 0 40 JHAB Cc1sc2ncnc(N[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2c1C 12978746 CZPYZHYXXMFRDU-CQSZACIVSA-N 459.597 3.532 0 40 JHAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)CC1)Nc1ccccc1Cl 13001955 MJBRVTXBSBHYFZ-UHFFFAOYSA-N 488.922 3.989 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 13062881 TZLVAMQKBXSZBT-MOPGFXCFSA-N 471.623 3.736 0 40 JHAB CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=S 13073603 DDSGUXVYMCNWSU-UHFFFAOYSA-N 475.615 3.513 0 40 JHAB C[C@H](Sc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1)C(=O)N1CCCC1 13134326 ZMYSYFKAJPESLK-SFHVURJKSA-N 498.674 3.560 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2C)cc1Cl 13567154 PUGZDIHVJJHNOL-LLVKDONJSA-N 450.977 3.534 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13678100 ZDGZXWJTBRJWIU-DEOSSOPVSA-N 493.585 3.561 0 40 JHAB CCCCN1C(=O)/C(=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)c2cc(Br)ccc21 13757553 QATVXQNUOKSVLF-HNENSFHCSA-N 495.402 3.954 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@H](c1cccnc1)N[C@@H]2Cc1ccccc1 13778547 JGAFSLQGKQERLF-CZYKHXBRSA-N 462.347 3.906 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1 14068911 SBBBMBRMUKQPDB-GOSISDBHSA-N 463.559 3.970 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 14230569 DJLVFWJHPDPYCB-QHCPKHFHSA-N 497.551 3.617 0 40 JHAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2 14261096 USKGXZYTWSYYAH-QGZVFWFLSA-N 470.522 3.670 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)NCC1CCCCC1 16045611 WYYOBUISYMTINQ-GOSISDBHSA-N 470.591 3.680 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)o1 17244971 WDDNYSJRVHYUIN-IYBDPMFKSA-N 470.551 3.664 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3cccc(F)c3)s2)NC(=O)N[C@H]1c1ccco1 19241229 SPBLMMQRZHWNCD-INIZCTEOSA-N 475.527 3.977 0 40 JHAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1)c1cccc(Br)c1 19930794 IBMVACZABZAYKN-CQSZACIVSA-N 451.386 3.700 0 40 JHAB CC(=O)c1ccc(N2CCN(Cc3c(C(=O)N4CCCCC4)nc4sccn34)CC2)cc1 19938953 AJALPZDUOWHCJI-UHFFFAOYSA-N 451.596 3.547 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)c(C)c1 20022159 UGKKHJOKAYHCLO-HNNXBMFYSA-N 469.401 3.702 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 20022849 IGZZMOIEPZBYEK-INIZCTEOSA-N 466.987 3.779 0 40 JHAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)N1CCc2ccccc21 20285875 UGWHFCZTCQERGL-UHFFFAOYSA-N 479.650 3.812 0 40 JHAB CSc1nc(N2CCN(CCO)CC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 20358255 DUYDNTXBDZHEPF-UHFFFAOYSA-N 457.669 3.763 0 40 JHAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC 20633355 XGEDTAACLKSXGD-QFIPXVFZSA-N 453.495 3.541 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2cccc(OC)c2)cc1 21176497 PHMOBENQTVPPBI-XMMPIXPASA-N 475.545 3.578 0 40 JHAB Cc1ccc2c(CSc3nnc(CN4CCCC4=O)n3-c3ccccn3)cc(=O)oc2c1C 21442500 WAURKJATYDDSMJ-UHFFFAOYSA-N 461.547 3.800 0 40 JHAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1 21595854 FGHZFZJJRJYYJJ-WYMLVPIESA-N 451.548 3.680 0 40 JHAB CCN(CC)[C@H](CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1Cl 21699372 VCEDFGUVIKCBHW-OAQYLSRUSA-N 450.004 3.828 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 22276486 NXZTUFOGEYRAKY-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)ccc1OCc1ccncc1 23110896 JSOSFFHUWMDTTN-UHFFFAOYSA-N 490.560 3.582 0 40 JHAB CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 23221645 ICCTWMUHMUEBSV-UHFFFAOYSA-N 488.990 3.531 0 40 JHAB O=C(CSc1cccc2cccc(Cl)c12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23846763 YLPXLYKLUZIFFJ-UHFFFAOYSA-N 485.034 3.999 0 40 JHAB O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc(S(=O)(=O)NCc2ccco2)cc1 24945515 ADDLRKCOWRNOAA-UHFFFAOYSA-N 493.335 3.544 0 40 JHAB COc1cc(CN/C(C)=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc(OC)c1OC 25179005 DTYVWQQLHYBCPM-WOJGMQOQSA-N 494.331 3.666 0 40 JHAB O=C(OCc1nc2ccccc2n1C(F)F)c1cccc(S(=O)(=O)NCc2ccco2)c1 25453267 JWNRZYBVTNVYMY-UHFFFAOYSA-N 461.446 3.860 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 32640347 LFZUFRSIIHFVTB-WOJBJXKFSA-N 478.039 3.979 0 40 JHAB COc1ccccc1N1C(SCc2ccc(Br)cc2)=N[C@H]2CS(=O)(=O)C[C@H]21 32640841 SOEKSBMWFLJIJP-DOTOQJQBSA-N 467.410 3.733 0 40 JHAB O=S(=O)(c1ccc(F)cc1)N1CCCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 32806073 MBTJWZQJIGJFLZ-UHFFFAOYSA-N 479.574 3.897 0 40 JHAB COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC 32911110 DBIYIRCKTMMBGQ-NRFANRHFSA-N 499.873 3.868 0 40 JHAB O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 33741962 SGOXJTKSEZUXLB-QGZVFWFLSA-N 486.771 3.682 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(F)(F)F)c3)C2=O)o1 33871437 KEHNHBMBLGVXSA-BOPFTXTBSA-N 459.380 3.969 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Br)cc3)C2=O)cc1 35078566 SALAXCUKBXBPOO-SFQUDFHCSA-N 461.337 3.924 0 40 JHAB COc1cccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)c(C)c3)c2=O)c1 35396792 DDSBVFAEIBQGRX-UHFFFAOYSA-N 454.548 3.562 0 40 JHAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)cc1OC 35396808 IUICGHRIYVZALS-UHFFFAOYSA-N 484.574 3.571 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)cc1 36408797 DMIYGEHBNDUPJO-UHFFFAOYSA-N 468.504 3.644 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)N[C@@H](Cc3ccccc3)C1=O)CC2 37201857 ZNYUEEITDACMDS-JYFHCDHNSA-N 471.557 3.772 0 40 JHAB CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@H]21)C(=O)OCC 55167194 ZNAYHAPFFQRGES-ZSLQJQOZSA-N 458.599 3.599 0 40 JHAB in-vitro CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57494187 MMRKKERUQXNOKF-UHFFFAOYSA-N 457.458 3.530 0 40 JHAB CSc1cccc(N2C[C@H](C(=O)OCc3cc(=O)oc4cc(NC(C)=O)ccc34)CC2=O)c1 57752643 OLBSJOIJHCOSMG-OAHLLOKOSA-N 466.515 3.570 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3ccc(F)cc3)c(=O)c21 64817388 DFJXQQHWLKJEPL-UHFFFAOYSA-N 483.544 3.656 0 40 JHAB Cc1cc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CCCC5)ccc1Br 64945688 GNTVZVJSUSXPMZ-UHFFFAOYSA-N 472.368 3.694 0 40 JHAB CCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(Cc3ccc4c(c3)OCO4)c(=O)c21 65329819 XZKZJJPXZXMMRU-UHFFFAOYSA-N 492.557 3.812 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21 67205530 UBXOKGFKOSBMBH-UHFFFAOYSA-N 463.559 3.791 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)N[C@@H]3CCc4ccccc43)nc(O)c2C1 67291439 JUIRSAWDTNHCIH-OAQYLSRUSA-N 476.602 3.645 0 40 JHAB O=C(Nc1ccn(Cc2cccc3cccnc23)n1)c1cccc(S(=O)(=O)N2CCCC2)c1 70017596 WXVCYEYRALLJEF-UHFFFAOYSA-N 461.547 3.516 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 108119980 DJZDPVMIXLPFQB-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 108832146 AEQXHXVOKUNZED-DCLXLUIPSA-N 497.592 3.735 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)sc2c1CCCC2 222648435 RYQGLWAWUAYNLP-CQSZACIVSA-N 480.608 3.605 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C(=O)OC 223078187 VYCSBBYQMSWGTD-YADHBBJMSA-N 450.564 3.668 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCN(C)c2ccccc2)cc1OC 223488247 WNDGPLBENNUDSC-FXBPSFAMSA-N 465.575 3.789 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C(=O)N1CCCC1 223592796 UDVBINRIDRHPIQ-UHFFFAOYSA-N 498.605 3.757 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C 223697738 JXJBIKBRAAIHKK-UHFFFAOYSA-N 474.623 3.976 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224198433 CWIDEBCHXBTSIR-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224268085 WZXLYBWAYADXNQ-KRWDZBQOSA-N 462.974 3.926 0 40 JHAB C[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224629740 IKHSETOZTDMRMF-QGZVFWFLSA-N 483.556 3.772 0 40 JHAB CC(C)c1ccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224821638 ZLEOJPOZQWAJEJ-UHFFFAOYSA-N 474.623 3.876 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CC(C)(C)Oc4cc(OC)ccc43)CC2)cc1 225500360 BYHUKNBODXUCQN-QFIPXVFZSA-N 488.606 3.523 0 40 JHAB S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1 225934152 VGYCMSAJNJHLPS-UHFFFAOYSA-N 481.025 3.973 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@@H]1C)S(=O)(=O)c1cc(C)ccc1OC 226055418 UXBQLDGDIUNBIK-HNNXBMFYSA-N 481.412 3.755 0 40 JHAB O=C(NCCNc1ccnc2cc(Cl)ccc12)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 226074155 RDPZODAHUWFSCY-UHFFFAOYSA-N 490.988 3.656 0 40 JHAB COc1ncccc1C(=O)N1CCC2(CC1)C[C@H](Cc1ccc(F)cc1)N(CC(C)C)C2=O 257286222 PKTXBAYMUUDJTO-NRFANRHFSA-N 453.558 3.951 0 40 JHAB COc1ccccc1[C@H]1CN(C(=O)C2(C)CCN(CCc3ccccc3)CC2)CCN1C(C)=O 257330967 XQUVDAUREQEOPN-RUZDIDTESA-N 463.622 3.772 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 260770876 UORVLVNZOMLKNA-MHECFPHRSA-N 466.559 3.837 0 40 JHAB CCc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 260901744 NNJUTDVIQNAWCE-NRFANRHFSA-N 480.586 3.709 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260953798 KEVDYBIMHYDNDX-GMAHTHKFSA-N 487.666 3.792 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 408627018 XJMCTHFCRVEMSJ-JXMROGBWSA-N 493.604 3.879 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cc(C)ccc2C)cc1 408627413 ZKLOMEDDQPSORK-UHFFFAOYSA-N 492.601 3.636 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408647267 WUFOVAFOABJXEQ-CEMLEFRQSA-N 472.541 3.972 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 408863415 MOMJWETWLKFOPE-NLZIUFDSSA-N 493.629 3.542 0 40 JHAB CC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2)CCN(c2ncccn2)Cc2ccccc21 643554260 FFQYLJIJQLJOPF-UHFFFAOYSA-N 493.995 3.801 0 40 JHAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)COc3ccccc3)CC2)CNC1=O 643564733 CJKRQSFUQFTKPW-OAQYLSRUSA-N 450.579 3.984 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)Nc1ccc(F)cc1)CC2 1549174513 LVDQXRNHGDJMTD-JOCHJYFZSA-N 466.557 3.928 0 40 JHAB CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)cc(OC)c3)n2)cc1 797074 KFTLRTBLDYGXCC-UHFFFAOYSA-N 486.532 3.811 0 40 JHAB Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO 1250583 IYTBCTJXLNFHPE-UHFFFAOYSA-N 454.596 3.645 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)C2)cc1 1334828 IEVOYBMCGMNINV-GOSISDBHSA-N 462.941 3.545 0 40 JHAB COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Br)c1O 2057825 SZYCWVSXFFKMKA-IBGZPJMESA-N 491.338 3.756 0 40 JHAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12 2124640 LWLBUSOQAXVEBV-IBGZPJMESA-N 469.559 3.936 0 40 JHAB biogenic O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 2622637 IIOLLYPZGGJZEK-UHFFFAOYSA-N 488.525 3.800 0 40 JHAB CCN(C(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 3361997 SBHZPCZOCQUGMB-TTYLXTBDSA-N 479.957 3.599 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCc1c(C)noc1C 3430368 BRSAEAWSHDEEOC-UHFFFAOYSA-N 490.415 3.996 0 40 JHAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(NC(C)=O)cc4)ccc(=O)n2C3)cc1 5437719 RBPZTCVGTVLTIW-GHTZIAJQSA-N 457.530 3.742 0 40 JHAB biogenic,in-vitro CC(C)CCNC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(F)cc1 6134000 JDIBLIUQZPLPMF-UHFFFAOYSA-N 489.617 3.736 0 40 JHAB C[C@@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2S1 6559368 DXMHLIJLAATIBA-GFCCVEGCSA-N 471.535 3.868 0 40 JHAB Cc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)c1 8607219 PNRCPEUBQFETGO-UHFFFAOYSA-N 460.515 3.946 0 40 JHAB COc1cccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)NC3CCCCC3)c2=O)c1 8654535 ZGTUHOHYNVEXGM-UHFFFAOYSA-N 463.559 3.825 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCc3ccccc3C2)s1 8684492 XWBNXNPYMCYTKF-UHFFFAOYSA-N 483.036 3.986 0 40 JHAB aggregator COc1cc2c(c(OC)c1OC)-c1ccc(NCc3cccnc3)c(=O)cc1[C@@H](NC(C)=O)CC2 8740146 WABUBRHKJCUQDK-NRFANRHFSA-N 475.545 3.870 0 40 JHAB biogenic COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 8824941 LPMGZYXRMAUHFQ-JXMROGBWSA-N 458.268 3.703 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)C1CC1 9097315 YNGHKKJYJBIGQG-UHFFFAOYSA-N 470.378 3.979 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 9139596 GFPWSZOXWGOALR-UHFFFAOYSA-N 470.547 3.602 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2C)C(C)C)cc1 9187518 JIKTYDXBJBYEMM-NRFANRHFSA-N 457.548 3.935 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 9365849 OWGVSGANYBWDHN-UHFFFAOYSA-N 482.587 3.945 0 40 JHAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1O)OCC3 9429758 XVMLBGNJVIEOGC-DEOSSOPVSA-N 475.545 3.534 0 40 JHAB C[C@@H](C(=O)N1CCc2ccccc2C1)N1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 9494295 UMCIFSVXEUQCDA-MMTVBGGISA-N 453.542 3.650 0 40 JHAB O=C(Nc1nc(SCc2ccccc2)ns1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9577472 HBJVJIMFMVHVBZ-QGZVFWFLSA-N 478.596 3.761 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc(F)cc1F 9632606 YSDKCSBNSIHGND-UHFFFAOYSA-N 486.496 3.507 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCCC1 9882557 IBNNHKCNQQPISZ-UHFFFAOYSA-N 474.526 3.631 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300170 OFINPRNUKXBZTB-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc(C(=O)OC)c1 10332681 ADUNYRBIVYKFGX-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)c1cccc(Cl)c1 10372162 BNUKKBNOKSJICW-UHFFFAOYSA-N 457.939 3.657 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@H](C)C3)c12 11696086 ZHNQKLPNBVSMQD-QFBILLFUSA-N 452.580 3.638 0 40 JHAB COc1cccc(CNC(=O)CN2C(=O)N(c3cc(C)ccc3C)S(=O)(=O)c3ccccc32)c1 12414853 OGJRHADDRHATCY-UHFFFAOYSA-N 479.558 3.764 0 40 JHAB COc1cc(OC)cc([C@H](NC(=O)c2cccc(I)c2)c2nccn2C)c1 12520628 TVKZRPQBVJVARP-SFHVURJKSA-N 477.302 3.561 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-n4cccc4)sc4c3CCCC4)CC2)cc1 12569455 SHGICRUBRWFHTJ-UHFFFAOYSA-N 497.642 3.767 0 40 JHAB C[C@@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12631372 VWOIGLWBTJMQCU-QGZVFWFLSA-N 485.635 3.993 0 40 JHAB COc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccc(C)cc3Br)CC2)c1 12644432 JCDSJZQNUKBISP-UHFFFAOYSA-N 460.372 3.599 0 40 JHAB COc1ccc([C@H](Nc2ccc(S(=O)(=O)NC3CCCC3)cc2)C(=O)NC(C)(C)C)cc1OC 12714614 UVQJYKMGZUQQRG-QHCPKHFHSA-N 489.638 3.993 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1 12776334 MVQOPOVVVTUTRI-UHFFFAOYSA-N 470.591 3.612 0 40 JHAB COc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12805825 LOUDVHSTGAYSNS-KRWDZBQOSA-N 493.423 3.838 0 40 JHAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 12873077 DGKBEKABZQIBFX-HXUWFJFHSA-N 493.972 3.905 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCN(C(=O)CN(C)C)CC3)cc12 12881708 USLDFMPAVPBLMP-UHFFFAOYSA-N 494.448 3.607 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)N2CCCCC2)cc1 12974405 JHURBKLUGOTZCY-DNQXCXABSA-N 499.677 3.899 0 40 JHAB C[C@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1N)c1ccc(Br)cc1 13118060 BSBRTQFRNRIYHH-LBPRGKRZSA-N 496.818 3.956 0 40 JHAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13501019 IOCVRQKLEHQGRD-DEOSSOPVSA-N 474.609 3.792 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 13673339 KZQABIFXOFXJGS-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB CNC(=O)c1cc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)ccc1OC 13677561 PFKYMVKWKFPPDI-UHFFFAOYSA-N 463.408 3.573 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13680710 ZSSQSPUVMJJGCO-OAQYLSRUSA-N 458.923 3.944 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)Cc3cccc4cccnc34)cc2)C1 14019808 IHYRTFZVICFWNO-KDURUIRLSA-N 495.601 3.626 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(-c2ccccc2)cc1 14129296 PFGCJJXCBCVDGR-FQEVSTJZSA-N 463.603 3.781 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3C3CCCCC3)CC2)c1 14240443 NSSAZBURHMLOHO-UHFFFAOYSA-N 458.584 3.630 0 40 JHAB CCOc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 15229996 XHTQHEDRKFCNQR-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB Cc1cc(O)nc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n12 15881761 YLJYQWWQLBMMNJ-MRXNPFEDSA-N 468.539 3.809 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccccc3n2)cc1 16048080 VUOPUWPBYBUVFU-GOSISDBHSA-N 477.571 3.630 0 40 JHAB COc1cccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)c1 17086279 COZRMBQMUHLKCZ-HXUWFJFHSA-N 455.902 3.885 0 40 JHAB O=c1c2ncccc2n(Cc2ccc(Cl)cc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2 17170316 SAGUTSDQOOHTCF-UHFFFAOYSA-N 456.285 3.690 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 18201322 RDNKQAADLNOESS-UHFFFAOYSA-N 467.551 3.525 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 18210266 FSNGQUKXWUDMST-JLTOFOAXSA-N 488.422 3.931 0 40 JHAB aggregator COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 19234241 PBBNOLUQCYJLAL-UHFFFAOYSA-N 464.566 3.520 0 40 JHAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(C/C=C/c2ccccc2)CC1 20461844 FBEZSLYEKHOGOY-RMKNXTFCSA-N 476.577 3.623 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(OC(F)(F)F)cc5)no4)cnc32)cc1 21363970 PCOPZJMWJXZKMY-UHFFFAOYSA-N 468.395 3.888 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(Cl)cc2Cl)c1 22229659 YGSMKDGKXQCWBO-SFHVURJKSA-N 457.379 3.780 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2sccc2C1 22597124 TXWTUGOLVAAFMD-MRXNPFEDSA-N 453.427 3.947 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)cc1 22851720 PFWAYYSETBVEKO-XMMPIXPASA-N 497.592 3.705 0 40 JHAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc4ccccc4c2)C1=O)CC3 25542573 DDJOHLZOLSGMTP-NDEPHWFRSA-N 466.541 3.981 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)NCc2ccccc2-c2ccc(CN3CCCC3)cc2)cc1 26404925 DUGIRZUWZCILLW-UHFFFAOYSA-N 491.657 3.971 0 40 JHAB Cc1nn(Cn2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)n2)c(C)c1Br 27973753 MAMPDYKAURRCMQ-UHFFFAOYSA-N 456.266 3.914 0 40 JHAB CCOc1ccccc1NC(=O)NCc1cc(=O)n2nc(-c3ccc(OC)cc3)sc2n1 32996094 UGETXISOCUFROM-UHFFFAOYSA-N 451.508 3.547 0 40 JHAB COc1cc(OC)c(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1Cl 33298306 YNWRJIMIPYWXPN-UHFFFAOYSA-N 479.967 3.711 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c(Br)c1 33786641 ZRHMLGJKDVBCGP-PBQROFAYSA-N 494.389 3.806 0 40 JHAB biogenic CCOc1ccc(N2C(=O)[C@H]3[C@H](c4cccs4)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 33938638 IMQQOYNXKSDBMA-FYBXHKAZSA-N 476.554 3.665 0 40 JHAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CCC[C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)N1 35182976 KBJILIYJHSBCOT-ODAXIHTASA-N 472.545 3.800 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)c(C)c1 38487220 YIQAUCSUWSRGJO-UHFFFAOYSA-N 454.534 3.992 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3ccc(Cl)cc3)[nH]c2=O)N1 40399217 CEIVZRQVYPIWGV-AWEZNQCLSA-N 488.729 3.994 0 40 JHAB CC[C@@H](C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1)c1ccccc1 41077468 QDBPVANCZKDKOS-HXUWFJFHSA-N 491.592 3.795 0 40 JHAB COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 57050804 CIRBOXGFQUAGNY-UHFFFAOYSA-N 460.456 3.734 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3cccc(F)c3)c2=O)=N1 59306388 PMOKVZSTUVWGPL-JCAJYURWSA-N 470.953 3.979 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(F)c3)Oc3cc(C)ccc32)cc1 64986419 MKNOPXXUNJMGGJ-JOCHJYFZSA-N 456.495 3.738 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67689633 MYKUQUSYPJEUKY-NRFANRHFSA-N 475.376 3.597 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2CC)cc1 101164407 MGHCVBNXOWSZLW-MRXNPFEDSA-N 453.568 3.919 0 40 JHAB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12 102442109 FFSALBXSOSQVEY-AGVMHSBBSA-N 496.588 3.854 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccccc1C(F)(F)F 107175070 HLSPNFADZMSRRX-FSBGXSNOSA-N 475.854 3.790 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)Cc2ccccc2)c1 107580963 XISMKBOOZRRPHG-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 216335360 FMFUZQIKJVJPON-HOYKHHGWSA-N 466.559 3.837 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@@H]1C=C[C@H]2[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 217503862 RCHOPRLASICRFS-JBRASWGCSA-N 467.308 3.721 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 222646515 FPMKFEBAWSKVTE-GOSISDBHSA-N 454.548 3.777 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222816954 RYQPEPDIGFXDQK-GOSISDBHSA-N 459.546 3.752 0 40 JHAB CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1 223365650 WNBFTADNPYNUCJ-OAHLLOKOSA-N 482.996 3.508 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2cccc(C)c2)cc1OC 223542875 SBEBHLQDYRAPEG-VWLOTQADSA-N 468.575 3.539 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(OC)c1 223732185 CQZOEBHUOBWMOS-XZOQPEGZSA-N 450.564 3.807 0 40 JHAB CC[C@H](C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224485732 BCMUHQPPAMTPNF-SNVBAGLBSA-N 455.414 3.750 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCCC4)c3)CC2)c1 224679771 RIFPSHURHYYAMB-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1 224906669 UAYBBHHXYGSNKJ-UHFFFAOYSA-N 462.612 3.778 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)c(F)c1 225365027 VPDOSFTTWWOXBW-UHFFFAOYSA-N 484.912 3.531 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225686988 PHPABPLRHIGSTI-OAQYLSRUSA-N 487.666 3.560 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](CC(C)C)C(=O)O 256027766 AEUPWGQLMGXTFO-KRWDZBQOSA-N 458.536 3.782 0 40 JHAB C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3ccc(OC(F)F)cc3)[C@H]1CCCC(=O)N2 257228110 FSIASUHKFTZEJG-QVNIBDNGSA-N 457.521 3.971 0 40 JHAB Cc1cccc(C2(C(=O)N3CC[C@]4(C3)CN(c3cccc(Cl)c3)C(=O)CO4)CCOCC2)c1 257290379 QCTIDRXZAVYCLO-VWLOTQADSA-N 468.981 3.731 0 40 JHAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2c(F)cccc2F)C1)N1CCOCC1 257335063 YINSTHWWYNKEOF-RUZDIDTESA-N 476.495 3.654 0 40 JHAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1 260922571 QAQIFVLOJOBSQI-ZPMCFJSWSA-N 493.541 3.890 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccccc1Br 408597440 ZROMTUMPWKTXKJ-LLVKDONJSA-N 495.428 3.739 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)c1 408645426 USNQQSZVMQTBPQ-WTNAPCKOSA-N 476.529 3.642 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408655612 HUCGMOLGPJSTDN-RTBURBONSA-N 450.491 3.560 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)CC1=O 408669777 RZEONAOILWYBPR-WKOQFBQUSA-N 472.541 3.797 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O 409045697 HDIJVHRKUCKIMZ-RIYZIHGNSA-N 458.330 3.844 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 409058711 KLESCTVZRUBAAW-UIOOFZCWSA-O 455.582 3.857 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409106850 OVEOBPHEQWBRIZ-JDCXBEBJSA-N 496.032 3.766 0 40 JHAB Cc1nc(CN2CC[C@]3(CN(C(=O)C4CC(F)(F)C4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106409 CVLXWGCFVCVVOT-XMSQKQJNSA-N 477.581 3.619 0 40 JHAB CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc(F)cc2)CC(=O)N1 643559444 XGRLKSPXRMUSKE-NRFANRHFSA-N 489.975 3.665 0 40 JHAB Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)o3)cc2c1C 1223311 ONQNMYWIDKYELA-UHFFFAOYSA-N 465.535 3.504 0 40 JHAB CCc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cc(C)ccc5C)c4[nH]3)CC2)cc1 1352181 FQUSCVZEPJDJPR-UHFFFAOYSA-N 470.577 3.762 0 40 JHAB CC(C)N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(Cl)cc1 1376282 VJORDRUYZIMJKF-HSZRJFAPSA-N 465.941 3.972 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1OC 3232036 FLDKFBPTQSDJRV-UHFFFAOYSA-N 458.511 3.616 0 40 JHAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 3381094 XTCQEZRGFZQIKK-UHFFFAOYSA-N 489.454 3.734 0 40 JHAB CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 3661973 AOBNIYLGGIFISV-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 4400506 UMHHZEUNINSSFR-DEOSSOPVSA-N 475.501 3.590 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1 6196690 UOJPBBWGJKDONK-QHCPKHFHSA-N 481.618 3.991 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)CC(C)(C)CC1=NS(=O)(=O)c2ccccc2N1 8608495 XNARIDBXBCCHPL-UHFFFAOYSA-N 493.969 3.850 0 40 JHAB CCOC(=O)c1nnn(C)c1Sc1snnc1C(=O)Nc1ccc(Cl)cc1Cl 8712045 CTPOJIBMPZOPTJ-UHFFFAOYSA-N 459.340 3.554 0 40 JHAB COc1ccccc1N(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(Cl)cc1 8718951 JFTNZCXZGCRIFY-UHFFFAOYSA-N 450.969 3.922 0 40 JHAB CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 9033151 HGIFSZXSOSGFMZ-QRQCRPRQSA-N 462.502 3.806 0 40 JHAB biogenic COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094901 TVFNYJDVZHZQTB-NRFANRHFSA-N 458.967 3.555 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc(F)cc1 9128887 YEHWDORBFXIMOW-DCLXLUIPSA-N 469.582 3.631 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1Cl 9227381 ROMCBVAPHFQLQY-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB CCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccccc1OC)S2 9239345 KFWLXDBUXHRVQI-RTBURBONSA-N 459.959 3.909 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)c1ccc(N2CCCC2=O)cc1 9365916 RBZWUJNPGSJCQB-UHFFFAOYSA-N 481.552 3.772 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9459274 VBUCAXWMOKTTLE-GIWBLDEGSA-N 492.459 3.592 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9514423 GQZVAUZXLCARSB-QFIPXVFZSA-N 466.559 3.643 0 40 JHAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 9515692 KXPZFIXOCZPQTL-SFHVURJKSA-N 486.244 3.753 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)c(OC)c1 9521266 FSMKJSQSJGLHJL-UHFFFAOYSA-N 471.926 3.923 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccccc1C(F)(F)F 9662619 UQVSGKHRKJGPIG-UHFFFAOYSA-N 484.496 3.984 0 40 JHAB O=C1CCc2cc(-c3csc(NC(=O)[C@@H]4CCCN4C(=O)c4cccs4)n3)ccc2N1 9670186 HQSNJHPSRUOZRJ-KRWDZBQOSA-N 452.561 4.000 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCCCCC2)cc1 9713967 FNNQGCDDYKIDLD-UHFFFAOYSA-N 457.596 3.649 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1 9716262 OWQQRXGVTHBDLZ-UHFFFAOYSA-N 479.514 3.541 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C3CC3)n1-c1ccccc1)CC2 9716988 KWVZUXPLJZIWJP-UHFFFAOYSA-N 450.564 3.839 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)N(C)C)nc2scc(-c3ccccc3Cl)c2c1=O 11129332 OYLFQIBPHAMWJY-LBPRGKRZSA-N 452.001 3.994 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)NC1CCN(Cc2ccccc2)CC1 11484663 MSRNHVLXJQFZPJ-UHFFFAOYSA-N 494.665 3.783 0 40 JHAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O 12462924 IYHIPDNDUNZGAB-UHFFFAOYSA-N 479.602 3.681 0 40 JHAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 12553067 HROBTHNLKSATRP-MRXNPFEDSA-N 485.585 3.899 0 40 JHAB NC(=O)C1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CC1 12567742 JPXVZOQVUNQFEY-UHFFFAOYSA-N 457.509 3.623 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)c1ccccc1 12583199 SRNJTJPFSAVFPE-QFIPXVFZSA-N 464.547 3.784 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)n2)cc1 12774028 IAFGTYNKXQDNIS-HZPDHXFCSA-N 487.603 3.869 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1C 12779520 MMKGXEWYPICUNP-UHFFFAOYSA-N 460.943 3.766 0 40 JHAB Cc1ccccc1C(=O)NCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12791157 RKGIIJHJXGKBGE-ZDLGFXPLSA-N 492.384 3.884 0 40 JHAB Cc1nn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 12797046 QMKSWYMLYPSOBO-UHFFFAOYSA-N 458.506 3.578 0 40 JHAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2F)cc1 12880797 SWGZOFRBGCEWDD-UHFFFAOYSA-N 468.616 3.690 0 40 JHAB O=C(NCC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 12910323 LNBTVOOYOBCRBX-OCABNYQQSA-N 487.485 3.996 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12939350 GJUKGNHQSBWUHV-HXUWFJFHSA-N 496.054 3.615 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2ccc(C)cc2)c1 13059436 PGLAYIWKJKZCCM-UHFFFAOYSA-N 494.997 3.824 0 40 JHAB CCCn1c(-c2ccncc2)nn(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1=S 13070768 CFFGBPLZKXLJIB-UHFFFAOYSA-N 493.058 3.503 0 40 JHAB CCOc1cc(C(=O)N(C)Cc2ccc(C(C)(C)C)cc2)ccc1OCC(=O)N1CCOCC1 13098345 VFVFFKYWNVPSOT-UHFFFAOYSA-N 468.594 3.893 0 40 JHAB O=C(CSc1nnnn1-c1cccc(F)c1)N1N=C(c2cccs2)C[C@H]1c1ccco1 13120018 WRIPTNBZIVAHOE-INIZCTEOSA-N 454.512 3.926 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3c(C)noc3C)sc2C)cc1 13127823 MFUGEEIPBJFGFF-KRWDZBQOSA-N 476.580 3.524 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)c1C 13501999 QBASUTQQXJFZDX-UHFFFAOYSA-N 494.573 3.557 0 40 JHAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1 13507269 CZPIEQGQBZMTRG-VWLOTQADSA-N 474.561 3.800 0 40 JHAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)csc2C1 13522871 PYMLPGZCXZPDBJ-GFCCVEGCSA-N 471.000 3.572 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3c(F)cccc3Cl)c2=O)cc1 13564753 UQVXQBMIGQHIKP-UHFFFAOYSA-N 463.918 3.757 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@H](C)CCc2ccco2)cn3C2CC2)CC1 13692252 MIMLDSRWCZBKIT-GOSISDBHSA-N 480.584 3.962 0 40 JHAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 15009633 KWVVLZCQNDZSNU-UHFFFAOYSA-N 463.913 3.533 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15989674 RIDLRYXCVLXCLQ-LIONHTAISA-N 482.467 3.953 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=S)n(-c3ccc(Br)cc3)c1=O)NCC2 17045486 KXNQONJPVVTKDJ-SFHVURJKSA-N 490.379 3.615 0 40 JHAB biogenic C[C@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)N1CCN(c2ccccc2)CC1 17108084 KZZQMGQYRXMLDK-SFHVURJKSA-N 450.564 3.649 0 40 JHAB COc1cccc(N2C(=O)C[C@@H](NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c1 18209114 DKRDYRWFZXUQFQ-GOSISDBHSA-N 482.890 3.653 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1OC 20018020 NFNPHNNVIOCNHX-IBGZPJMESA-N 474.623 3.907 0 40 JHAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(OC)cc1 20042723 HPLJEUWQYHXWSB-QPPBQGQZSA-N 466.559 3.919 0 40 JHAB Cc1ccc(N(CCCC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1C 20492232 IOTIHPHMKIALRO-UHFFFAOYSA-N 454.596 3.660 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 20572287 BALSSSKUZWURQG-NLJXWPIHSA-N 498.489 3.614 0 40 JHAB Cc1nc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1 21266956 GHQIVAYWZCSPMI-UHFFFAOYSA-N 457.347 3.897 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 22233774 PTVQBZAGQISXEN-UHFFFAOYSA-N 485.537 3.768 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccccc4)no3)C(C)C)C2)cc1 22255547 CTRRJXACKHMVQP-OAQYLSRUSA-N 482.606 3.883 0 40 JHAB CCOC(=O)C1CCN(C(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)CC1 22455160 XDQYMUYYNWRWNE-UHFFFAOYSA-N 453.564 3.544 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 22517154 CNVABZFHESBZOM-UHFFFAOYSA-N 472.998 3.551 0 40 JHAB CC(=O)c1c(C)cc(C)c(CS[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C 25691240 LVRSYCIWHCASAJ-OAQYLSRUSA-N 488.675 3.969 0 40 JHAB CC[C@@H](Oc1ccccc1F)C(=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 28251489 XEYFDBOCTHPCQI-XJKSGUPXSA-N 474.348 3.555 0 40 JHAB Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1O 31551473 AWYMGWACPHKTBX-UHFFFAOYSA-N 471.513 3.586 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1)c1ccc(Cl)cc1 32885699 ZKAOSWPOZUQDKH-BIENJYKASA-N 450.992 3.612 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1cnn(-c2ccccc2)c1 32889146 ZALILLOCEOEFJZ-HXUWFJFHSA-N 480.512 3.510 0 40 JHAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1C 32984898 NKNMYHROJMVYQE-UHFFFAOYSA-N 462.527 3.570 0 40 JHAB CC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 35442675 NOJUGLUBBHKUNU-GNKBHMEESA-N 481.685 3.810 0 40 JHAB biogenic,in-vitro Cc1noc(C)c1CCC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 36385492 HCYFPVFXGBRCHF-UHFFFAOYSA-N 472.895 3.679 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 41077564 AUHGPUFYKOXSDK-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 44933524 IDZGKWAKRMSMGR-JOCHJYFZSA-N 477.630 3.993 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1C 56946329 KOQNHVKDWIEQSM-JOCHJYFZSA-N 473.570 3.578 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)cc1 59246208 FMPYEFQSIGXAEF-OFVJEAJMSA-N 486.549 3.537 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 103016846 JXYUNDORNGMXEL-TUAOVVRQSA-N 477.564 3.708 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222843019 YXEGCMWHBFRQTA-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C)c1ccc2c(c1)CCCC2 223112783 PEVNWYLXJPORCY-VWLOTQADSA-N 469.651 3.691 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCCC1 224031114 MOGWAWZXWDNRFC-UHFFFAOYSA-N 451.548 3.718 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224104573 DNAWVVPAAQXGBQ-JOCHJYFZSA-N 499.677 3.751 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224650726 SOVKKILRUMTMIJ-GOSISDBHSA-N 492.041 3.582 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 224704130 KBGRHPGXEZAWSO-OAHLLOKOSA-N 451.336 3.909 0 40 JHAB CCOc1ccccc1CNC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 225148391 RBESFJWPTZSIAV-UHFFFAOYSA-N 460.596 3.518 0 40 JHAB CC(C)[C@H](C)NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 225196867 MCSLULPQTRMUIS-HNNXBMFYSA-N 486.375 3.647 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)COc1ccccc1C 225346144 FRBFTDQIJJGALH-FQEVSTJZSA-N 474.623 3.695 0 40 JHAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1NS(C)(=O)=O 225417106 YIRUKWXILLTSLZ-SFTDATJTSA-N 471.608 3.584 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccc(Cl)cc1 225862293 UPZDEDSJPGUHHO-OAHLLOKOSA-N 457.017 3.553 0 40 JHAB C[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCc2cccnc2)n1 225940861 NEGYOLGZQXRTNK-HNNXBMFYSA-N 452.613 3.678 0 40 JHAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 226045895 UXKURKPXTPLJFO-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)[C@H]1C(=O)OCc1ccccc1 251180630 QSSQGWUGJGPYQV-VZTVMPNDSA-N 488.536 3.919 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 408630458 UXGNKIIVZDIJRJ-FMIVXFBMSA-N 493.604 3.879 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)c(C)c3)CC2=O)c1 408641166 KWWHWVOISHIJNX-YFXJRYMSSA-N 488.540 3.808 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OCC)cc2)cc1 408665138 UOYQDJRQJALCFC-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB CN(Cc1ccc(OCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O 408705456 GIBAMQJICQTECO-UHFFFAOYSA-N 491.462 3.813 0 40 JHAB CCc1nnc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)s1 408749423 GRZAWORZFUWDDY-IGWOWPFTSA-N 497.627 3.753 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(Br)cc1OC 409107886 XOIKTJDVLIMSBZ-VIZOYTHASA-N 458.330 3.844 0 40 JHAB CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)C1=O 409125546 MZMYVTADJAFEFD-OADJVDCOSA-N 492.395 3.755 0 40 JHAB CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 409141883 KMRVXVNWIWSDNV-UHFFFAOYSA-N 479.602 3.626 0 40 JHAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409153687 MNMOSHITGNXPRY-UHFFFAOYSA-N 464.378 3.712 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc4c(c3)COC4)c2)c1 576127796 FEYJEMHPRPCYMH-UHFFFAOYSA-N 458.561 3.935 0 40 JHAB Cc1cnc(Nc2cccc([C@H]3CN(C(=O)C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)CCO3)n2)s1 2037834759 KXRCWFAZBHXASX-JCIRMEOBSA-N 454.596 3.821 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 870018 ROUHZKGWBWMHHF-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1004763 DWBBMVITJKKQRZ-UHFFFAOYSA-N 470.576 3.601 0 40 JHAB Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)S(=O)(=O)c1ccccc1)c1nnnn12 1376979 WEEKBZNPOOTESH-UHFFFAOYSA-N 487.541 3.706 0 40 JHAB aggregator COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 2050153 SKDKIYCWIKLJPC-IBGZPJMESA-N 489.903 3.653 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1C 3215280 VKMBJSKPUDSSQU-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c1 3370801 UGSMHPOXYYWPNG-UHFFFAOYSA-N 487.585 3.820 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 4399695 HRLUOUYAVKQDOV-RCZVLFRGSA-N 481.593 3.516 0 40 JHAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@H]2CCCO2)cc1 6245287 YIEFLBLHVCQAJB-LJQANCHMSA-N 451.548 3.943 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1C 6631804 UPBUYTCLJZHZJP-QFIPXVFZSA-N 460.582 3.828 0 40 JHAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCOCC3)cc21 8596145 AYPDZHPIMNPYPA-UHFFFAOYSA-N 458.555 3.837 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NCC(=O)Nc3ccc(F)cc3)nnc2N2CCCCC2)cc1 8707964 UQZXLENICZXDHD-UHFFFAOYSA-N 482.585 3.552 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)c1cccc(Br)c1 8770395 SYCIHVBPDBIRGT-UHFFFAOYSA-N 456.296 3.732 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3ccc(OC(F)F)cc3)CC2)cc1 9049161 RLWNPYALHOXVCP-KPKJPENVSA-N 450.507 3.533 0 40 JHAB COc1ccc(-c2nnc(SCc3cc(=O)n4c(C)csc4n3)n2C[C@H]2CCCO2)cc1 9126534 DOWMXZGYQPWTDI-GOSISDBHSA-N 469.592 3.803 0 40 JHAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1 9283015 VNIQGPRSZASRNN-UHFFFAOYSA-N 482.558 3.878 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9305049 AUBDUUHIGJMJFR-FQEVSTJZSA-N 481.578 3.854 0 40 JHAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)cc1 9380907 PHLDHOSNAHRFJJ-QHCPKHFHSA-N 485.587 3.607 0 40 JHAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1C 9402798 FBPJHMVGRWEIEZ-UHFFFAOYSA-N 489.981 3.805 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cccc(Cl)c2)cn3C)CC1 9435710 JMJFYVCZQIDXBK-UHFFFAOYSA-N 477.989 3.696 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 9466230 ZXPKUOVIZXNDPX-UHFFFAOYSA-N 494.548 3.539 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCc1ccncc1 9625981 ZSAKEXXYTZZHGT-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(Br)cc2)c2ccco2)cc1 9740490 AKUARWKSAJZEFR-IBGZPJMESA-N 484.393 3.844 0 40 JHAB CCN(CC)CCCn1c2c(c(SCC(=O)N3CCCc4ccccc43)nc1=O)CCC2 9746204 KGGBLMHYBUUTKF-UHFFFAOYSA-N 454.640 3.535 0 40 JHAB COc1cc(C(=O)N2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC 9891840 VNWNINXWGDOEAW-UHFFFAOYSA-N 490.556 3.743 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(F)cc2)c1 10130773 VIIGROYMNDHCDV-YADHBBJMSA-N 479.460 3.917 0 40 JHAB Cc1ccc(NC(=O)COC(=O)C2=NN(c3c(F)c(F)cc(F)c3F)C(=O)CC2)cc1C 11456701 FOPUQNPHLCNOGE-UHFFFAOYSA-N 451.376 3.525 0 40 JHAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2ccc(Br)s2)o1 11695477 UKBNFEMZPLUVPI-UHFFFAOYSA-N 474.333 3.892 0 40 JHAB O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 11758597 GQZXGYCSJFRHBP-UHFFFAOYSA-N 462.554 3.923 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 12291880 HHVATMZJDSFIKJ-UHFFFAOYSA-N 455.561 3.647 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)C1 12324122 IDGPJBALRHZVPP-INIZCTEOSA-N 473.576 3.512 0 40 JHAB CCc1nn2c(nnc3c(=O)n(-c4ccc(OC)cc4OC)ccc32)c1-c1ccc(OC)cc1 12409725 RMZRAWIGXMOSLF-UHFFFAOYSA-N 457.490 3.684 0 40 JHAB Cc1ccc(-n2c(SCc3cccc(S(=O)(=O)N(C)C)c3)nnc2N2CCCC2)cc1 12532727 VTHYGSZSIRXXLK-UHFFFAOYSA-N 457.625 3.719 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)n2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c1C 12620651 YYIUZMFSORLHEL-MRXNPFEDSA-N 468.579 3.843 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)CCc3cc(OC)c(OC)c(OC)c3)n2)cc1 12647691 YJQDUDRSGFCIHF-UHFFFAOYSA-N 486.546 3.959 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)s2)NC(=O)N[C@@H]1c1ccc(C)o1 12741562 UMPXMNPAMIFINQ-LJQANCHMSA-N 480.926 3.680 0 40 JHAB Cc1c(C)c2c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)cc3c(c2oc1=O)CCC(C)(C)O3 12890500 NOHZAMDNJBVHTA-JOCHJYFZSA-N 465.502 3.834 0 40 JHAB biogenic CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1cc(OC)c(Cl)cc1OC 12950333 INGQQJQFJGJOAI-QHCPKHFHSA-N 457.914 3.685 0 40 JHAB O=S(=O)(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1cccc(Br)c1 13009998 PIJRSVPPDVPYSM-UHFFFAOYSA-N 471.340 3.969 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13031852 LROLCJWYIFUXRT-RUZDIDTESA-N 490.583 3.984 0 40 JHAB COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 13110122 HGGMROQDYMDJEL-UHFFFAOYSA-N 493.541 3.923 0 40 JHAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)cc1 13123818 YXQCTQKSFALMRM-FQEVSTJZSA-N 452.536 3.763 0 40 JHAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccco1 13506710 KOUQVPXCRDRBQD-DEOSSOPVSA-N 463.534 3.998 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508265 ITBPNQVEKZQTNM-DEOSSOPVSA-N 495.942 3.761 0 40 JHAB COc1c(F)c(F)cc2c(=O)c(C(=O)NCc3nc(-c4ccccc4)no3)cn(C3CC3)c12 13681407 BRPVGIWMOSZJAD-UHFFFAOYSA-N 452.417 3.603 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCc2cccnc2)cc1OC 13691750 CTFHAYDUBCFTII-XKZIYDEJSA-N 470.529 3.678 0 40 JHAB CC[C@H](C)Nc1nnc(SCC(=O)N(C)CC(=O)Nc2ccccc2Br)s1 14251907 SZYFANWQFAHUOB-NSHDSACASA-N 472.434 3.700 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14357022 XEOFTODUMOLQCC-VWLOTQADSA-N 479.621 3.812 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16012055 HCNPFFXLNXGECI-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)sc2C)cc1 19356913 JNPSLIWUSXUTQH-QGZVFWFLSA-N 496.614 3.927 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)N1CCOCC1 19796758 LEORPZHTSZCIPI-HXUWFJFHSA-N 486.366 3.916 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857517 YGSWLIIVJXBADS-OAHLLOKOSA-N 455.349 3.769 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1Cl 20459172 QCRPKSSUMWXWKU-UHFFFAOYSA-N 469.003 3.998 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1cc(C)c(Br)c(C)c1 20487659 PTMRSUHSUGZZOM-UHFFFAOYSA-N 485.400 3.779 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)cc1 20533555 BEDSQSUHZXPPFR-UHFFFAOYSA-N 484.604 3.659 0 40 JHAB C[C@H]1CN(C(C)(C)CNC(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)C[C@@H](C)O1 21526650 SASNXVVVXGGVPU-RZUBCFFCSA-N 451.611 3.696 0 40 JHAB COc1cc(C(=O)Nc2ncc(Cc3cccc(C)c3)s2)ccc1OCC(=O)N1CCOCC1 21827011 RHEYQSFGAOKMQE-UHFFFAOYSA-N 481.574 3.541 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccc(Cl)cc2Cl)c1 22229656 YGSMKDGKXQCWBO-GOSISDBHSA-N 457.379 3.780 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(OC)cc2)cc1 22247884 RYSUZOQSQNARCX-DFBJGRDBSA-N 482.602 3.861 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1 22271225 AFRLWBHYVJPGAG-QHCPKHFHSA-N 472.994 3.945 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 22924935 YLYGKJMBWJYKND-XMMPIXPASA-N 477.657 3.872 0 40 JHAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc4nc(C)n(-c5ccccc5)c(=O)c4c3)cc2C[C@@H]1C 23143946 NKMOKDRMZUGSNB-INIZCTEOSA-N 488.569 3.792 0 40 JHAB NC(=O)Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1 24484732 TXKBHHSCFAUANN-UHFFFAOYSA-N 488.363 3.530 0 40 JHAB CCCN(C(=O)CSc1nc2ccc(C(F)(F)F)cc2n1CCC)[C@H]1CCS(=O)(=O)C1 24755695 LXIUJHMVRFZFKL-HNNXBMFYSA-N 477.574 3.983 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1 32127249 HNQDRNQWNMHZER-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1 32192979 VRXZAXDLKQEPAB-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(C)cc2)C(C)C)n1C 33778029 ZASDJARBVKNDHF-OAQYLSRUSA-N 495.605 3.768 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccncc3)cc2c1 35315396 SXQIXIRKTXFLKY-VWLOTQADSA-N 471.513 3.737 0 40 JHAB CCN(C(=O)[C@H](C)N(C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)c1cccc2ccccc12 36389763 PLOJVPDZSKWZPO-UNMCSNQZSA-N 482.650 3.886 0 40 JHAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 38757074 WSAJDUIKOPVYHZ-QFIPXVFZSA-N 454.548 3.657 0 40 JHAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)CC(=O)N2 40390629 DMZIAKGQXBZFOD-STQMWFEESA-N 464.353 3.910 0 40 JHAB CCc1ccccc1OCC(=O)NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1 41077184 GIHFQZBFMWQFEU-UHFFFAOYSA-N 454.939 3.729 0 40 JHAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1 44803810 PMZTVBUDHJPBRS-OAQYLSRUSA-N 459.594 3.984 0 40 JHAB Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1 54253557 VDVFCBUGXOWHSB-UHFFFAOYSA-N 453.384 3.754 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(N(C)C)cc3)c2=O)cc1C 57486112 GGOLJCQXJUCBEN-UHFFFAOYSA-N 462.575 3.595 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(C)c4)c3N)c(C)o2)cc1OC 57511773 WQYVHGWZUHMMAU-UHFFFAOYSA-N 462.510 3.840 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3Cl)n(Cc3ccco3)c(=O)c21 64817462 YSWLCUBHSKGDQI-UHFFFAOYSA-N 457.943 3.947 0 40 JHAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 89553018 ACVOSOCMXAYGGM-IBGZPJMESA-N 491.057 3.664 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101344299 DXTOYFRFQKMZLK-FLFXDLLNSA-N 453.901 3.527 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101467629 NZOIRDAUIMFJBO-VRAFFPSXSA-N 490.943 3.918 0 40 JHAB COc1cc2c(cc1NC(=O)COC(=O)CCN1C(=O)[C@H]3CCCC[C@H]3C1=O)oc1ccccc12 103126071 SOUFGPBNYRKBJF-CALCHBBNSA-N 478.501 3.642 0 40 JHAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 222660087 SLDOYEBISXUDNR-SFHVURJKSA-N 482.558 3.539 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 222684731 HOIHCFPWBUKELV-UHFFFAOYSA-N 482.558 3.919 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224366597 OWACCEOMWSWKMD-QHCPKHFHSA-N 491.629 3.659 0 40 JHAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2OC)S1(=O)=O 224570020 WXOYHLMPCGCOPG-UHFFFAOYSA-N 478.570 3.820 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225142664 YDUHTQOJVJHZPH-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O 225422911 DRRVPZQYDMZXOZ-YADHBBJMSA-N 485.635 3.594 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3cccc4ccccc34)CC2)cc1 225502020 PZPXINGEWRRREN-UHFFFAOYSA-N 466.603 3.998 0 40 JHAB Cc1onc(C(C)C)c1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257285062 PFLRZYNUIPJOCT-AREMUKBSSA-N 487.572 3.796 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)n2)cc1 257295223 QXMQKKFWCKBIJB-URXFXBBRSA-N 471.554 3.801 0 40 JHAB O=C(N1CCOC[C@@H](Cc2nccn3cccc23)C1)C1(Cc2ccccc2F)CCOCC1 257313280 URQKDYNADLYMJF-FQEVSTJZSA-N 451.542 3.530 0 40 JHAB O=C(NS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)nnn2C1CCCCC1 257326573 WXRRRJCOBNMDRA-UHFFFAOYSA-N 463.357 3.818 0 40 JHAB O=C(Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21)NCCOc1ccc(Cl)cc1 408571552 OYVUKFTZAWTYCL-UHFFFAOYSA-N 467.953 3.685 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408595704 SSFFNUNSMALYRO-UHFFFAOYSA-N 489.981 3.572 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 408609332 MZRULOGLVXNPMS-UHFFFAOYSA-N 452.960 3.697 0 40 JHAB CCn1c(S/C(=C\c2cccc(OC)c2O)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408635088 YQZBDOHGURDRJX-WQRHYEAKSA-N 457.508 3.914 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc1 408657284 OVTUDQINHLCVMI-WIYYLYMNSA-N 466.534 3.735 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)CC1=O 408667054 PZYMUWNADPJLPJ-FAYLVHGNSA-N 488.540 3.745 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2C)cc1 409164524 JSRLCPAMNPTTSZ-KRWDZBQOSA-N 467.595 3.500 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC[C@@H](CO)C3)ccc21 643576350 YDCLAEVKLVNYCI-HSZRJFAPSA-N 485.669 3.829 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1cc(F)cc(F)c1)CC2 1549166861 JTIXRGHEWOJTQS-QHCPKHFHSA-N 481.543 3.820 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3I)c2C(N)=O)C1 654562 COHBBTHCLNZUGW-SECBINFHSA-N 499.399 3.703 0 40 JHAB COc1cc(Br)c(C[C@@H](NC=O)c2ccc(OC)c(OC)c2OC)cc1OC 1611708 VNGDLTUUNAVXGZ-OAHLLOKOSA-N 454.317 3.522 0 40 JHAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)c1 2691706 ROTAQXMPVTUVCG-UHFFFAOYSA-N 484.480 3.760 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CC(C)(C)NC2(C)C 3273640 UECSPUZBLCUHHT-UHFFFAOYSA-N 493.651 3.587 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccc(I)c2)c(C)n1C[C@H]1CCCO1 3291731 HFJKLUYRXQHFIL-QGZVFWFLSA-N 467.303 3.928 0 40 JHAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 3456151 LOSUCOJGSWURRN-UHFFFAOYSA-N 475.567 3.997 0 40 JHAB CCCn1c(COC(=O)CCC2CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8720022 BVLRWVNVBSYAFV-UHFFFAOYSA-N 477.627 3.871 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4c(OC(C)=O)cc(C)cc4oc3=O)c2c1 8764630 XVGWRHWIIVLMPD-UHFFFAOYSA-N 462.502 3.726 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)O[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 8879735 DYCFZKGYOOUCTI-CYBMUJFWSA-N 477.608 3.905 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1 8894256 WMXRXZDKTYZEBI-NRFANRHFSA-N 498.674 3.723 0 40 JHAB Cc1cc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)ccc1F 8968174 PCXHXIWTLQPXRW-SFHVURJKSA-N 457.545 3.828 0 40 JHAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 9257708 YWDBJORWYQZMMK-LJQANCHMSA-N 451.552 3.506 0 40 JHAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)n2c1 9468575 NPTIOZBFYBMVMU-UHFFFAOYSA-N 496.614 3.573 0 40 JHAB COc1ccc2oc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)c(C)c2c1 9478084 LRTHDWCNKXTDAY-UHFFFAOYSA-N 478.936 3.912 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 9493545 SKTDHQPWZCDEMZ-GFCCVEGCSA-N 451.401 3.601 0 40 JHAB CC(=O)N(C)Cc1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9494126 LIRFMJPRPKCINN-MUUNZHRXSA-N 469.541 3.538 0 40 JHAB CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2N)cc1 9500694 VBOPNPNFUUHUIN-CQSZACIVSA-N 455.540 3.542 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9500882 PXXNURXNTRGJAB-LJQANCHMSA-N 466.397 3.606 0 40 JHAB COc1ccccc1OCC(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1 9569352 SVNBSEOITITVGZ-OAQYLSRUSA-N 463.552 3.914 0 40 JHAB C[C@@H](OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C(=O)NCc1ccc2c(c1)OCO2 9592833 VOOMEAXUTDHLPE-QGZVFWFLSA-N 494.569 3.842 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)C1 9613555 BAROMHVZKYQFAO-SFHVURJKSA-N 465.579 3.532 0 40 JHAB Nn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1Cl 9669880 BLMLAOCIZRYZQH-UHFFFAOYSA-N 462.322 3.747 0 40 JHAB CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2ccc(F)cc2)C1 9830581 GHRYFWWOKLMQJB-UHFFFAOYSA-N 483.952 3.959 0 40 JHAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916159 RURWPQCJJUIKNJ-UHFFFAOYSA-N 450.438 3.511 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(CCSc2ccccc2)o1 10690785 WHUDXVPNBRYMSK-UHFFFAOYSA-N 451.957 3.860 0 40 JHAB O=C([C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1)N1CCOCC1 12521140 FNGLTBOLPOAZRM-QHCPKHFHSA-N 487.528 3.778 0 40 JHAB COc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)cc2)cc1S(N)(=O)=O 12581652 HYOYATCQVJXSJW-UHFFFAOYSA-N 476.558 3.815 0 40 JHAB CCc1cccc2c(C(=O)[C@@H](OC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)c3ccccc3)c[nH]c12 12596271 BQMFVWGKSAZTIB-SANMLTNESA-N 481.508 3.901 0 40 JHAB O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCOCC2)c1 12686132 HPZWKTWJBQRUGF-JOCHJYFZSA-N 495.626 3.812 0 40 JHAB C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1Br 12857146 WREDZRNJGAQPMM-UGSOOPFHSA-N 455.349 3.619 0 40 JHAB CCOc1ccc(CN(CC)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 12863692 CUHXTRKIXVEWEY-UHFFFAOYSA-N 489.638 3.729 0 40 JHAB CCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12875274 ZFQRKMMXOWYGHL-UHFFFAOYSA-N 470.570 3.622 0 40 JHAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cs2)cc1 13001919 VBBZQYWOWUVVPY-UHFFFAOYSA-N 461.996 3.919 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 13096808 CHLVMRNSYLPADD-NLFFAJNJSA-N 469.651 3.528 0 40 JHAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NC(=O)NC1CCCC1 13098786 DXHMNAPXHMHPFJ-UHFFFAOYSA-N 469.542 3.846 0 40 JHAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13508657 YIRVINFKHGQQNW-XMMPIXPASA-N 477.590 3.647 0 40 JHAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13508661 OAMCDLBQALUUNN-XMMPIXPASA-N 477.590 3.647 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1 14117096 GQKRZPFXOOHUBB-HNNXBMFYSA-N 471.583 3.736 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 14155332 ZISAHHLAYUPZAV-HUUCEWRRSA-N 451.976 3.662 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCCC1 14167073 CSYDAYHGXQAMFI-VXKWHMMOSA-N 473.639 3.703 0 40 JHAB O=C(C[C@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 14255110 IQHCEBSYRKTGEN-FQEVSTJZSA-N 472.950 3.795 0 40 JHAB O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)Nc1cccc(F)c1 15390709 XPHUGGROMWUDOD-UHFFFAOYSA-N 474.492 3.947 0 40 JHAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(OC)ccc1OC 15634884 AWQVBOMILLOJCD-QKKBWIMNSA-N 462.930 3.684 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 19856136 WCNOTYVTXLXROB-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 20234109 BNVWKWMFLXCOIZ-UHFFFAOYSA-N 477.464 3.638 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 20836736 MQPMADMNJUTWSZ-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB CCOC(=O)c1cnc(SCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)nc1N 21465876 FUTOCPZFRYEAKA-NRFANRHFSA-N 491.573 3.714 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC[C@@H]3c3cccs3)nnc12 21847913 URSXZPDYUDCYQJ-QGZVFWFLSA-N 453.593 3.972 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 22510953 MWMBMSUJSRKYRM-HNNXBMFYSA-N 469.401 3.800 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 22919249 BNAHVCXOABGPHC-UHFFFAOYSA-N 487.629 3.970 0 40 JHAB Cc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 22998736 LGMGZXHBRVMXEJ-UHFFFAOYSA-N 494.038 3.641 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)N1CCCc2ccccc21 23108955 PHBIKRQXHZYECE-UHFFFAOYSA-N 461.547 3.693 0 40 JHAB CCc1cccc(-n2c(SCCC(=O)Nc3ccccc3F)nnc2N2CCOCC2)c1 24772097 TVFYAGTXRHSTSM-UHFFFAOYSA-N 455.559 3.926 0 40 JHAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2ccccc2C)c(C(=O)OCC)c1C 32109326 ZLJOFZPXVCPTAE-UHFFFAOYSA-N 464.565 3.610 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1 32127101 XTGDENKCWCLBJN-UHFFFAOYSA-N 475.014 3.780 0 40 JHAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 32555066 SIVNFDNMQQWXFB-RXFWQSSRSA-N 481.524 3.508 0 40 JHAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccccc1C(=O)NC1CCCC1 32954743 LMYOEHYRTNMZOP-UHFFFAOYSA-N 488.466 3.909 0 40 JHAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4cc(C)cc(C)c4)c3N)c(C)o2)cc(OC)c1OC 33169953 ZMJKYPHFFHZDHJ-UHFFFAOYSA-N 492.536 3.767 0 40 JHAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 35387408 MNWPLQCHKQSOJI-ANNHOSHMSA-N 453.473 3.783 0 40 JHAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 40018012 RQQRPZANHKRQQE-KUHUBIRLSA-N 486.644 3.586 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(C(=O)COc3ccc(F)cc3Cl)C2)C1 48251331 WHIXRRKAKPHYPH-AEFFLSMTSA-N 497.995 3.612 0 40 JHAB CCN(CC)CCN(c1cccc(Br)c1)S(=O)(=O)c1c(C)nn(C)c1Cl 48253383 MUPIVWFVDCQBHH-UHFFFAOYSA-N 463.829 3.682 0 40 JHAB Cc1ccc([C@@H]2[C@H](N3CCSC3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 48375336 BYSUIATURIDLJV-RTWAWAEBSA-N 453.564 3.622 0 40 JHAB O=C(CN[C@@H](CN1CCOCC1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1 49600805 WSMRWWIUQMLPED-NDEPHWFRSA-N 457.618 3.988 0 40 JHAB CCn1c(CNC(c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 57290217 VDGORZJEVRFLBR-UHFFFAOYSA-N 490.629 3.956 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c1 57494536 VWOQWOYBIFBVRA-UHFFFAOYSA-N 451.479 3.503 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 57640777 SPOQJLIIRNDPRV-JTHBVZDNSA-N 462.554 3.749 0 40 JHAB Cc1c(-c2nc(-c3ccc(F)cc3)no2)sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c12 64439229 LPTOVVCJDYWIDZ-UHFFFAOYSA-N 489.532 3.981 0 40 JHAB COc1ccccc1CNC(=O)c1nc(-c2cn(Cc3csc(C)n3)cn2)n2ccccc12 96037960 CNJSVIWBPVQCAK-UHFFFAOYSA-N 458.547 3.950 0 40 JHAB COc1cc([C@@H]2N=C(N3CCC(Cc4ccccc4)CC3)Nc3nc(C)cc(=O)n32)ccc1O 104280043 KQPNLRWDLQHBSO-XMMPIXPASA-N 459.550 3.549 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 138904386 RHDCZHQSGRVNFW-HXUWFJFHSA-N 496.560 3.967 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218634437 FYRLKGWBFZAGTM-WOIUINJBSA-N 450.988 3.810 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 222689571 KUHHBECKOWEBGO-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223195025 JLVCTLICXOQGDS-RPWUZVMVSA-N 465.598 3.706 0 40 JHAB CN1CCC(Oc2ccc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)CC1 223479767 GZEHUBQUAUHUPT-UHFFFAOYSA-N 481.565 3.623 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224102932 QYRCNYVLMPNBHL-NRFANRHFSA-N 487.666 3.766 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1 224753743 UXAKNXMCZUZURC-UHFFFAOYSA-N 450.576 3.865 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 224804599 FBJHOTWWUKRFLY-CYBMUJFWSA-N 469.013 3.959 0 40 JHAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225066270 NEFLVPROTYFZJY-QFIPXVFZSA-N 487.666 3.527 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2C)c1 225251051 JVLQJVFRSJRJGT-OAQYLSRUSA-N 466.559 3.982 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(C(=O)c4cccc(OCC(=O)O)c4)[C@H]3C[C@@H]21 257226043 FIXAHCGFSUFHDL-IBPRQYQWSA-N 467.518 3.778 0 40 JHAB O=C(CN1CCO[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1)NC1CCCCC1 257296840 REOPFFSILRVIIT-QFIPXVFZSA-N 480.531 3.872 0 40 JHAB Cc1cc(Nc2cccc([C@@H]3CN(C(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)CCO3)n2)[nH]n1 257318114 VMPBVXVXHFHXJE-OALUTQOASA-N 470.574 3.546 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 261010304 UBFYDSUGQLEOPK-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408592322 LCIVNRFQNWGDNS-UHFFFAOYSA-N 480.586 3.792 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)N1CCOCC1 408600322 AEDZGIBMWROSMW-LJQANCHMSA-N 482.558 3.906 0 40 JHAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(OC)c(OC)c3OC)C(=O)O)n[nH]2)c1 408635277 ZTPABBXNPSNCIZ-YVLHZVERSA-N 473.507 3.733 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 409110400 VQSGWULRFOOUQN-UHFFFAOYSA-N 450.582 3.517 0 40 JHAB O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(CC1CCCCC1)CC2 643565582 JKTPPWZSCZDIDW-UHFFFAOYSA-N 451.615 3.930 0 40 JHAB CC[C@]1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccc5c(c4)OCO5)n32)CO1 717965 MWKOSNVZZWNYQE-JOCHJYFZSA-N 470.576 3.905 0 40 JHAB Cc1c(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 833727 LLMIJMHTEFRJMR-NKFKGCMQSA-N 452.514 3.894 0 40 JHAB Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nnc12 877056 JMCNXTAZAGKGQN-UHFFFAOYSA-N 481.603 3.706 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 915079 JMDRFLSBSMRYJD-UHFFFAOYSA-N 492.553 3.714 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1 926033 VIIJITDPBCRDCG-UHFFFAOYSA-N 484.560 3.929 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 1336833 KLZZMYUCSSZGEG-UHFFFAOYSA-N 454.470 3.947 0 40 JHAB Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2135290 LXRUOIZEFNBILZ-ZUOKHONESA-N 498.919 3.830 0 40 JHAB biogenic COc1ccc(NC(C)=O)cc1NC(=O)CSc1ncnc2c1cnn2Cc1ccccc1 2442740 ZZPWASYJKDHPEY-UHFFFAOYSA-N 462.535 3.572 0 40 JHAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(O)n1)Nc1cc(F)ccc1F 2693946 FBRMCQHQIVEPRP-UHFFFAOYSA-N 471.894 3.677 0 40 JHAB CC(C)(C)c1cc(NC(=O)CSc2nnc(Cc3ccccc3F)n2N)n(-c2ccccc2)n1 3362751 ZOZJNPSSOLJMCB-UHFFFAOYSA-N 479.585 3.936 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1 3385339 YWFOWBRONGYLHN-UHFFFAOYSA-N 458.458 3.531 0 40 JHAB COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)Nc1ccc(SC(F)(F)F)cc1 4244672 POPFGNVOJHASPT-UHFFFAOYSA-N 465.471 3.832 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 4400377 SVTRRWAKUXPVRL-QHCPKHFHSA-N 492.511 3.807 0 40 JHAB aggregator C[C@H](NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1 8749850 XCYOEGSCTWJMNN-NSHDSACASA-N 458.278 3.614 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc(OC(=O)c2ccco2)cc1 8927370 JACMGYNZJMTTPI-INIZCTEOSA-N 467.861 3.931 0 40 JHAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2c(C)c(C)sc2n1 8964411 KRFGHTMJFTYCGP-UHFFFAOYSA-N 450.611 3.598 0 40 JHAB O=c1c2ccccc2nnn1CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 9119785 KWQZPUICLYHRRF-INIZCTEOSA-N 454.943 3.632 0 40 JHAB O=C1C[C@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CN1c1ccc2c(c1)OCCO2 9245466 GKNBVUCXJDTHGN-HNNXBMFYSA-N 494.935 3.705 0 40 JHAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1 9253447 AORQVAHQWICLLF-SANMLTNESA-N 494.613 3.824 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cn1 9376473 ZQLPDTJTAPECOJ-CQSZACIVSA-N 466.588 3.993 0 40 JHAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 9391147 TZYUZGMUWWHOCO-UHFFFAOYSA-N 471.608 3.549 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1 9468281 AQKXUYJBONRWEH-CVDCTZTESA-N 497.617 3.529 0 40 JHAB CN(C(=O)/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9514370 KVQZZSWHKWRWOX-VIOKTNGOSA-N 469.994 3.911 0 40 JHAB Cc1ccc(CNC(=O)CSc2nnc(CNC(=O)c3cccc(C(F)(F)F)c3)o2)cc1 9518615 NDNZHQRRFXEOCA-UHFFFAOYSA-N 464.469 3.735 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(Cc3cccc(S(=O)(=O)N(C)C)c3)C2=O)cc1C 9549039 HWDITANEACHDFU-AREMUKBSSA-N 477.586 3.549 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3cccs3)n2-c2ccccc2)NC(=O)N[C@@H]1C 9635532 BDJXPOOYJJRERW-CYBMUJFWSA-N 455.565 3.606 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 9690913 FTWKINSLPUUVPQ-XMMPIXPASA-N 483.528 3.961 0 40 JHAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 9726542 RHDASXZTNVEDLL-UHFFFAOYSA-N 456.502 3.739 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(C)c(C)c2)c(C)c1 9746336 LHXXVPPFZWEDJQ-HSZRJFAPSA-N 485.650 3.917 0 40 JHAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1 9789559 AINKNKAJALAJPM-QFIPXVFZSA-N 480.586 4.000 0 40 JHAB Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cs1 9953500 ANJVGEOEOYEFMI-UHFFFAOYSA-N 463.606 3.704 0 40 JHAB COc1ccccc1-c1nnc(SCCN2C(=O)c3ccccc3S2(=O)=O)n1-c1ccccc1 10035479 REKZINNMDCXCJI-UHFFFAOYSA-N 492.582 3.880 0 40 JHAB O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccc(Br)o1 12010489 GDFQVAVNMDTNSH-UHFFFAOYSA-N 470.283 3.702 0 40 JHAB Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)Nc3ccc(Cn4ccnc4)cc3)cc2)n1C 12372077 DOYICJNLTJXLGN-UHFFFAOYSA-N 465.579 3.653 0 40 JHAB Cc1ccc(C)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)c1 12531722 REIRKXOBYDHZQR-UHFFFAOYSA-N 472.485 3.518 0 40 JHAB O=C(CCCSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12537899 MBDNRSHPYAGIAF-UHFFFAOYSA-N 477.633 3.828 0 40 JHAB CCCCn1c(N)c(Br)c(=O)n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1=O 12909763 PHLDBRVFRXLGCI-UHFFFAOYSA-N 487.354 3.586 0 40 JHAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N[C@@H]1CCSc2ccc(F)cc21 12974939 NJIDHKUXYIPFFF-HOYKHHGWSA-N 453.539 3.868 0 40 JHAB O=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCOc2ccc(Cl)cc2Cl)CC1 13038734 RSTIKPUTWDZIFV-UHFFFAOYSA-N 451.322 3.657 0 40 JHAB CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2c1=O 13097683 QWFCAXKIQUDTMX-UHFFFAOYSA-N 468.579 3.794 0 40 JHAB O=C(CSc1nnc2n1CCCCC2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13110084 UDPQVMKVWTZFRN-UHFFFAOYSA-N 484.047 3.563 0 40 JHAB CN(C)CCCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2ccccc2c1=O 13147966 FDPWDSLZPZABPH-NRFANRHFSA-N 450.608 3.634 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495814 CFTYDNSBINOJJA-HSZRJFAPSA-N 488.592 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1Cl 13563388 JKDHQKREQRFXPO-QCYTXABWSA-N 467.031 3.834 0 40 JHAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)c1 13567475 KWELQZFBJSSUIG-SFHVURJKSA-N 451.548 3.872 0 40 JHAB CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1cc(F)ccc1OC 13581296 RVFPOKSNPPGHHE-UHFFFAOYSA-N 456.539 3.751 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2cc(OC)ccc2OC)cc1)S(=O)(=O)c1ccccc1 13584977 JIRXOZBXGLWMMM-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB CN(C)CCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 13667943 SIOYXKJXCNVBON-UHFFFAOYSA-N 477.936 3.622 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 13669684 SGONKJOPJSKQGI-UHFFFAOYSA-N 483.384 3.647 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 13838874 BYULEHQBNWWNKF-SANMLTNESA-N 453.498 3.669 0 40 JHAB Cc1cccc(OCCNC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)c1 14095603 FQOHSFPDPCJJBR-UHFFFAOYSA-N 451.596 3.853 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14104144 QCKNBPIBMJGQEZ-RDJZCZTQSA-N 463.397 3.828 0 40 JHAB C[C@H](NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)c1ccc(S(N)(=O)=O)cc1 14168945 HPIBVTUDXGBBJC-KRWDZBQOSA-N 499.662 3.932 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)ccc1OCC(=O)N1CCCCC1 14170774 KLZVPPRDUONKLU-UHFFFAOYSA-N 481.593 3.561 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(C(=O)N3CCCC3)CC2)c1 14183480 SQOGWRONPCGRCK-UHFFFAOYSA-N 477.540 3.661 0 40 JHAB COc1ccc(C[C@H](NS(=O)(=O)c2ccc(CNC(C)=O)cc2)c2ccc(OC)cc2)cc1 14202295 YYQLNBLVEWUZJW-VWLOTQADSA-N 468.575 3.602 0 40 JHAB CCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1 15673386 OUTDLTPCQIFKIW-PMACEKPBSA-N 479.625 3.682 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1 15941396 QUQWRDHXMUZUNC-UHFFFAOYSA-N 469.390 3.955 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3cccs3)c12 16993167 BTPCYAPPDQRSTL-AWEZNQCLSA-N 472.617 3.819 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 18146898 FYHDOQAXUMTWDP-HZPDHXFCSA-N 478.014 3.684 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 20020093 MNTBAUGRZMCPQF-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)C4CC4)[C@@H](C)[C@@H]3[C@H]2O)cc1 20466658 DQQGWYCVCZTVMU-LYIUJUFYSA-N 456.627 3.666 0 40 JHAB biogenic,in-vitro Cn1c(=O)n(C)c2cc(NC(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3Cl)ccc21 20491439 KLCQZBUKJUAUCP-UHFFFAOYSA-N 470.938 3.584 0 40 JHAB CC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 20492894 NNDAZCHZCRZOMT-OAQYLSRUSA-N 460.987 3.695 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3cn(CC)nc3c(=O)n2Cc2ccc(OC)cc2)cc1 20981671 BHWQHPPOHJHYEO-UHFFFAOYSA-N 493.589 3.799 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(=O)OC 21176758 PCZAAEQAOZHKQE-UHFFFAOYSA-N 450.516 3.850 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)s3)CC2)cc1OC 21928153 XHFFGPSTGDRKFQ-UHFFFAOYSA-N 490.578 3.718 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22352160 LXOLKSKOAKRMGW-UHFFFAOYSA-N 472.538 3.981 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4nc5c(s4)CN(C)CC5)c(=O)c23)cc1 23609438 HRINDCGSSPVQMP-UHFFFAOYSA-N 465.604 3.907 0 40 JHAB COc1ccccc1CCC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 23967874 REQYSSCQQIGPQF-UHFFFAOYSA-N 494.642 3.999 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCc2sccc2[C@@H]1C1CC1 25061852 YZANEQXDPXIGQI-DEOSSOPVSA-N 489.663 3.879 0 40 JHAB Cc1cc(C)n2nc(C(=O)Nc3cc(Cl)ccc3NS(=O)(=O)c3ccccc3F)nc2n1 25130938 VIVLGFKDHAEAAB-UHFFFAOYSA-N 474.905 3.587 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 26114250 WRTQXFKUWJYZSB-UHFFFAOYSA-N 491.616 3.586 0 40 JHAB O=C(NCCc1cn2ccccc2n1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26287486 MAIGFVKKJIHVAK-UHFFFAOYSA-N 466.895 3.866 0 40 JHAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccccc1-c1ccccc1 35414182 YMCSBJIUACJGER-IBGZPJMESA-N 496.658 3.804 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)C2)cc1OC 36128080 XZHBKAVJTWNNIZ-WOJBJXKFSA-N 474.623 3.907 0 40 JHAB COC(=O)c1ccc(OC[C@@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 36384574 ABROOOZQBGVEKG-WXVAWEFUSA-N 477.557 3.878 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44874406 FJMUVKNCEVMVJL-SFHVURJKSA-N 494.057 3.805 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c(C)c1 44949863 SBYKWQCTWSOLFR-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB COc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1 57504601 QCBOOZILMSKILF-UHFFFAOYSA-N 465.487 3.506 0 40 JHAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccnc5)c(=O)n42)c2ccccc2CC3)cc1OC 58865088 DEEBUPIMZFHMPB-QARYAGPDSA-N 481.577 3.731 0 40 JHAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C)c(Cl)c1 64817614 QQNPYEGQUIWRCK-UHFFFAOYSA-N 479.968 3.531 0 40 JHAB CCc1ccc(C(=O)NC2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)CC2)cc1 67244999 XMIOFORZSNVDBZ-IBGZPJMESA-N 453.970 3.676 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cc(F)ccc3Cl)C3=C2C(=O)OC3)cc1 71326897 HZCWQSFQQIEKOB-IBGZPJMESA-N 461.902 3.717 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 72191527 COSSDZPLDKZWIA-MRXNPFEDSA-N 481.578 3.854 0 40 JHAB Cc1nc(Cn2cc(-c3nc(C(=O)NCCc4ccccn4)c4ccccn34)nc2C)cs1 96155125 CBQSXLJGSMGGEF-UHFFFAOYSA-N 457.563 3.687 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 103107156 XNJPPLGTYMEFLY-UYTMDOHCSA-N 494.657 3.862 0 40 JHAB CC(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)Oc2ccccc21 104888948 ICGXUHARIGVDKR-YFTVPXJVSA-N 497.617 3.542 0 40 JHAB CC(=O)c1ccc(N2CCN([C@@H](C(=O)O)c3cn(CC(=O)O)c4cc(Cl)ccc34)CC2)cc1 107770951 CFTVQATWEZTCAJ-HSZRJFAPSA-N 469.925 3.530 0 40 JHAB COc1ccc(CCNc2ccc(S(=O)(=O)NCCc3ccccc3)cc2C(=O)O)cc1OC 217616137 RRTOLIPIAAMCQH-UHFFFAOYSA-N 484.574 3.578 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223090989 RRRDJONANFKIIP-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223666896 TZMUSMROHCBAKK-FQEVSTJZSA-N 487.666 3.612 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223670035 TVBAIZXJDCRMHC-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(F)cc1 223776135 JNYKSDQHAAJYSP-VWLOTQADSA-N 464.537 3.989 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)s2)cc1 224504003 JATWDEFFMZYCMC-ZDUSSCGKSA-N 450.973 3.960 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224902783 RONFFBWPKKSEAC-XMMPIXPASA-N 493.604 3.651 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc21 225093854 WDHCQMWGZANCEN-UHFFFAOYSA-N 465.984 3.773 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225462337 DWTSVALIRLFYFC-HXUWFJFHSA-N 481.618 3.548 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 225494247 LCDRYLFYQLWWAW-CQSZACIVSA-N 453.377 3.985 0 40 JHAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 257254441 KDCDNPYIIYJXGQ-AREMUKBSSA-N 467.541 3.671 0 40 JHAB O=C(CC1CCN(C(=O)c2ccccc2Cn2cccn2)CC1)Nc1ccc2nccnc2c1 257292587 QMFBHGHGOMHKQY-UHFFFAOYSA-N 454.534 3.756 0 40 JHAB CCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 408666756 RPLROTUJBIFSLY-QHCPKHFHSA-N 456.498 3.638 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)cc1 409159608 RJHDOFZBSQGNDP-UHFFFAOYSA-N 467.595 3.673 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2nccs2)n1C 409359898 YPMUUEHLMSLIOJ-HNNXBMFYSA-N 465.004 3.783 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(Br)cc1[C@@H]1CC(=O)N=C2N=CNN21 409379101 UCTLJGOOOJCIIM-INIZCTEOSA-N 490.745 3.604 0 40 JHAB COc1ccc2c(ccn2CCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)c1 604404829 GXYUYOAWKWBINY-MHZLTWQESA-N 494.551 3.971 0 40 JHAB biogenic C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc3nc(O)[nH]c3c2)CC1 613897520 AHRMKEHFKOMTSO-CYBMUJFWSA-N 486.454 3.856 0 40 JHAB CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)CC1CC1 643559490 KVPFNFCPROITCA-QFIPXVFZSA-N 457.615 3.577 0 40 JHAB COCC12CCCCN(C(=O)CC3CCN(C)CC3)CCOc3ccccc3C(=O)N(CC1)CC2 643578577 HAUOIHCEOWNFLV-UHFFFAOYSA-N 485.669 3.679 0 40 JHAB CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O 730322 VKTHJWAZRFEPNB-NRFANRHFSA-N 460.552 3.860 0 40 JHAB O=C(C[C@@H]1SC(=O)N(c2ccccc2)C1=O)NC(=S)Nc1ccc(Br)cc1 2345028 NTQXRZYELPXRNI-AWEZNQCLSA-N 464.366 3.921 0 40 JHAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)NCc1ccccc1 2964448 ULMKCAKQSHMWFB-QFIPXVFZSA-N 454.555 3.937 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccccc2O)nc1C 3301251 SXPOFERGVUGNSO-UHFFFAOYSA-N 454.504 3.724 0 40 JHAB COc1cc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc(OC)c1OC 3326956 ZHKVUTOBAJJSEB-UHFFFAOYSA-N 460.530 3.729 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)cc2)C1 4177429 DUAUJWUGOQNYPH-PMPSAXMXSA-N 489.663 3.891 0 40 JHAB Cc1ccc(CN2C[C@@H](C(=O)Nc3nnc(SCc4ccc(C(=O)O)cc4)s3)CC2=O)cc1 8727754 UTBHKKIMQVFCFQ-SFHVURJKSA-N 482.587 3.824 0 40 JHAB COc1c(C(=O)NC(=S)Nc2ccccc2C(N)=O)cc2ccccc2c1Br 8831333 APGCCRZOWNLNFU-UHFFFAOYSA-N 458.337 3.837 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)c(Cl)c3)n2C)sc1C 9031011 MDAWDKOMTHIORP-UHFFFAOYSA-N 468.967 3.593 0 40 JHAB CCOC(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(OCC)cc4)ccc3=O)sc2c1 9206194 ZSYBTDAIEIEWOM-UHFFFAOYSA-N 464.503 3.670 0 40 JHAB COc1cc(NC(=O)CSc2nnc3ccc(-c4cccc(OC)c4)nn23)cc(OC)c1 9241289 FYVHMNTUBWIQRB-UHFFFAOYSA-N 451.508 3.548 0 40 JHAB O=C(NN1C(=S)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1ccc(F)cc1)c1ccccc1 9282110 BUNMZEUOIGCKNE-FQEVSTJZSA-N 462.506 3.502 0 40 JHAB O=C(COc1ccc(Cl)cc1)Nc1nnc(SCC(=O)N2CCc3ccccc32)s1 9366478 JYSMQNGQGBEJEF-UHFFFAOYSA-N 460.968 3.890 0 40 JHAB CC[C@@H](Sc1nc2nccnc2c(=O)n1Cc1ccc(OC)cc1)C(=O)Nc1ccccc1F 9405173 JNCHRYLNWKQBIM-LJQANCHMSA-N 479.537 3.892 0 40 JHAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 9412015 IDGWRWIBEWJLPF-QFQXNSOFSA-N 477.467 3.899 0 40 JHAB C[C@@H](NC(=O)COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2 9601136 CBKBUFWHMNXLGO-DKERFCRFSA-N 474.045 3.726 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 9632792 ZSKVDRVEOGEKAU-OAHLLOKOSA-N 452.960 3.929 0 40 JHAB COc1ccc(-n2nnnc2SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1 9638091 YWZGBAFUZIHLIZ-UHFFFAOYSA-N 452.565 3.909 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)Nc4ccccc4N4CCCC4=O)c(=O)c3s2)cc1 9789303 JTLLQWVUHPLRHV-UHFFFAOYSA-N 474.542 3.899 0 40 JHAB CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 9805549 IOGMPQKXAGKPAC-UHFFFAOYSA-N 476.813 3.616 0 40 JHAB C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9987259 VDFJJVXAIPKVPO-ZJUUUORDSA-N 479.769 3.717 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cccnc1Sc1ccccc1 9987706 ZCPPZMINVOHPOQ-UHFFFAOYSA-N 453.495 3.626 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1Cl 10059999 FVIJOFUIPKKJAU-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1 10128191 DNIALPQMOMJZMM-RZYYESBJSA-N 474.557 3.833 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)cc1OC 10346475 FAISSMAMFLRZAI-CALCHBBNSA-N 467.591 4.000 0 40 JHAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 11180167 HIRRRPDMUISMRN-HXUWFJFHSA-N 467.547 3.787 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c(C)n1CC(F)(F)F 11314380 VUYOUCDKIFOWQL-UHFFFAOYSA-N 451.850 3.764 0 40 JHAB COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 11479313 CUWZMGCFCJXQCM-HNNXBMFYSA-N 480.970 3.707 0 40 JHAB O=C(Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)CCCC3)Nc1ccccc1 12391970 VWQRPSGPGOLUCN-UHFFFAOYSA-N 456.531 3.685 0 40 JHAB COc1ccc(N(C(=O)[C@H]2CCC(=O)N2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12490645 KIGZHGCZELFPSX-VWNXMTODSA-N 467.541 3.636 0 40 JHAB CC(C)OCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 12604835 GVLYCBQLGNYCQS-UHFFFAOYSA-N 461.403 3.856 0 40 JHAB CSc1ccccc1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12871337 CTIAIQVJOTUAMQ-UHFFFAOYSA-N 454.621 3.543 0 40 JHAB Cc1ccc(OCC(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c(Br)c1 12906625 GMKYLPMUYCZLHS-UHFFFAOYSA-N 474.399 3.536 0 40 JHAB COc1ccc(NC(=O)CN(C)Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)cc1 12974698 DXPKAQDGWSQQNU-UHFFFAOYSA-N 452.511 3.870 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(S(C)(=O)=O)cc1)CC2 12993980 AZFLJWCOTLGWHI-DEOSSOPVSA-N 486.615 3.755 0 40 JHAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12994800 JITLEGKZETWOSF-UHFFFAOYSA-N 498.523 3.536 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCN(C)Cc1ccccc1 12998793 UQYHJPWBHNMIGG-UHFFFAOYSA-N 473.639 3.512 0 40 JHAB C[C@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C(=O)Nc1cccc2ccccc12 13061621 WBDJVYACFLPPFB-MQNRADLISA-N 477.542 3.714 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)CC2)c1C 13068866 PSDDVIHZPBISNW-WOJBJXKFSA-N 469.651 3.932 0 40 JHAB O=C(Nc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1)c1ccco1 13163843 ZYJVLDXLAUQIGT-UHFFFAOYSA-N 461.474 3.752 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504984 MGCRRHVPCHNXBJ-AREMUKBSSA-N 488.567 3.789 0 40 JHAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)cc1 13944450 GKBFBNGORLMCQM-INIZCTEOSA-N 452.536 3.865 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)C2)c2ccccc12 14245346 PVNJGUXHMGMJOS-LJQANCHMSA-N 460.530 3.788 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)c2cccc(S(C)(=O)=O)c2)c1C(=O)N1CCOCC1 14389609 CQUWCARXJRFMDH-UHFFFAOYSA-N 484.599 3.852 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(Cl)cc1Cl 16428901 AGDLWDPGEZQASB-UHFFFAOYSA-N 457.379 3.863 0 40 JHAB COC(=O)c1ccc([C@H]2NC(=O)N(c3ccc4c(c3)OCO4)C(C)=C2C(=O)OC(C)C)cc1 16777695 AWERQQJHCJTLMX-OAQYLSRUSA-N 452.463 3.698 0 40 JHAB O=C(COC(=O)c1cc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)ccc1O)c1ccc(Br)cc1 17988595 DLJDSLVXLNVOAU-IRXDYDNUSA-N 484.302 3.650 0 40 JHAB CCCOc1ccc([C@H]2[C@H](C(=O)OCC)C(=O)N(CCCOC)c3nc4ccccc4n32)cc1 19818439 RTVCIDBKBURAIC-GOTSBHOMSA-N 465.550 3.977 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12 20675405 UDKBLNLGECMRIC-LEWJYISDSA-N 467.522 3.675 0 40 JHAB Cc1ccccc1OCC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 21016902 OCFYIJKBOVXOFC-UHFFFAOYSA-N 490.541 3.711 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc(C(C)C)no1 21792664 BVDJFURASOFQBS-UHFFFAOYSA-N 456.568 3.770 0 40 JHAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4cccc(Cl)c4C)nnc3nc2O)cc1 22720996 HUGDCWWAMQTBBH-UHFFFAOYSA-N 454.943 3.817 0 40 JHAB Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c1cnn2-c1ccc(F)cc1 23137613 WQVXZNPTFDNJLB-UHFFFAOYSA-N 462.554 3.704 0 40 JHAB O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 24501999 OVXIHDDUKDDIIQ-DEOSSOPVSA-N 462.477 3.742 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1cccc(C)c1 24602043 MDGYVSFQYNNXAC-UHFFFAOYSA-N 465.623 3.514 0 40 JHAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 25064904 FKLBALCCNKLYRD-UHFFFAOYSA-N 473.904 3.919 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)COc1ccc2c(c1)CCC(=O)N2 25670175 FBNSCOWMWJCBNI-UHFFFAOYSA-N 488.562 3.569 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1C 28209937 PNMSEYSZGAQCRY-INIZCTEOSA-N 457.335 3.629 0 40 JHAB C[C@H](Sc1nnc(CCC(N)=O)n1C1CC1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 28944564 CWZPGXCZJLXXIB-QWRGUYRKSA-N 456.399 3.696 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c(C)c1 32639974 YMGNFJFILLQULH-SFTDATJTSA-N 457.621 3.634 0 40 JHAB COc1ccccc1[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1nccn1C 32842403 ROSSRHNQQKCVJF-BTYIYWSLSA-N 472.467 3.706 0 40 JHAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 33660540 BFTBYWPEYFTZKQ-CQSZACIVSA-N 450.008 3.983 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 35363513 URANCQSUISZRDN-KRWDZBQOSA-N 467.595 3.591 0 40 JHAB Cc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Br)cc2)cc1 36056515 NIODRQCZEOICID-RKVPGOIHSA-N 457.246 3.861 0 40 JHAB CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 39985312 ZNTXHJBSMAZIOH-UHFFFAOYSA-N 477.630 3.631 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(C)cc3)[nH]c(=O)c21 40400527 VIVYHHMPJXLIJZ-AWEZNQCLSA-N 453.886 3.548 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccc(Cl)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41024808 GUHIYDATYINSKI-QGZVFWFLSA-N 475.954 3.589 0 40 JHAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCc5ccccn5)C4)nc23)c1 49421349 WBMMHXQVNDARDS-QGZVFWFLSA-N 475.574 3.588 0 40 JHAB CN(C)C(=O)CN1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC1 62573821 JDWUFOOOKXRICD-OUKQBFOZSA-N 483.572 3.531 0 40 JHAB O=C(Nc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCSCC2)ccc1Cl)c1cccs1 69351544 OZZRUXDQLDPZHP-KRWDZBQOSA-N 464.012 3.834 0 40 JHAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]12 95346141 IMMVMIKOQHAMIG-WMZOPIPTSA-N 460.715 3.734 0 40 JHAB C[C@@H](NC(=O)CN(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1 107087371 SXVMADPZKDNFRD-HUUCEWRRSA-N 453.402 3.723 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(OC)c1 107783188 BVDKHRXSITYEGF-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)cc1 146069999 VPIWRGZDVWLWSD-UHFFFAOYSA-N 462.549 3.696 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222668898 VFYFIKSSJZWYKL-NRFANRHFSA-N 487.666 3.873 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222686667 QHOUFIXGMZIIPR-NRFANRHFSA-N 487.666 3.710 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2)cc1OC 223847958 LBLUSVGUDHFULJ-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB 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O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCCc1ccccc1 667267 WZTYRPWWBLXUHL-UHFFFAOYSA-N 458.967 3.556 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)cc12 926887 RKTADSSAYACHKA-UHFFFAOYSA-N 474.565 3.818 0 40 JHAB COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccnc1 4092570 IWNYQMUWQNJHTR-VWLOTQADSA-N 490.560 3.555 0 40 JHAB Cc1c(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccn2c1CCc1ccccn1 6130934 LXRUESQKQMBQQS-UHFFFAOYSA-N 489.597 3.680 0 40 JHAB CCCCNC(=S)N(CCCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6149733 PNETWAAKHHQXPI-UHFFFAOYSA-N 460.644 3.508 0 40 JHAB COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1OC 6300342 VIJIMBWEOOJXNX-UHFFFAOYSA-N 496.677 3.643 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)cc1Cl 8597632 JZRNXBIWLAENEI-VWLOTQADSA-N 496.972 3.818 0 40 JHAB O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1cc(=O)c2ccccc2o1 8612253 KHNUMZJIJGCTFT-AWEZNQCLSA-N 452.532 3.894 0 40 JHAB COc1ccc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1 8685161 JPGMGZAZRXELLY-AWEZNQCLSA-N 453.461 3.998 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)n1 8877853 QOQCHVKVMJNXND-OZHIUDEQSA-N 471.590 3.951 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(OC)cc3)o2)cc1 8923391 XHDOOORSGYFFEK-IBGZPJMESA-N 484.578 3.875 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9006125 ODBCQPVTXXNGCD-OAQYLSRUSA-N 460.939 3.697 0 40 JHAB CCOc1cc(C)ccc1OCc1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303624 CMJNZQIDAQICIA-OAHLLOKOSA-N 470.551 3.949 0 40 JHAB COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C\c5ccncc5)c(=O)n42)c2ccccc2CC3)c1 9360630 FVTRFTKOTFQRHZ-RISWYLRJSA-N 481.577 3.731 0 40 JHAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 9373536 QMNYOGPNYGKPOD-UHFFFAOYSA-N 452.326 3.803 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccc(N(C)C)cc2)cc1 9429350 HXVGUQQIAODQJH-RUZDIDTESA-N 488.588 3.635 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCNS(=O)(=O)c1ccc(C)cc1 9508937 LIBBKXSSGCVSQP-UHFFFAOYSA-N 497.573 3.572 0 40 JHAB Cc1cc2nc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2n1 9634795 CCKLSCHASDRVFV-UHFFFAOYSA-N 475.496 3.721 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(C)c2C)cc1 9665147 LIRCLNDBMNHPQH-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB Cn1c(C[C@H](NC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2ccccc2)nc2ccccc21 9675648 BVJCECNKWNDOLU-QHCPKHFHSA-N 474.586 3.827 0 40 JHAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2cc(C)c(Cl)c(C)c2)CC1 10059886 INORCWFZYZAZMD-UHFFFAOYSA-N 459.974 3.903 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1 10324996 WSOPCFXDMJMHHC-SFHVURJKSA-N 450.560 3.808 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 10338339 UABIUMMEQCZSLN-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB COC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc(C(=O)OC)c1 10369561 NHDXUVRZQBNJQJ-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)SCC(=O)Nc2ccc(C)cc2)cc1 10571016 FXDBXUSQKTWDAY-CVEARBPZSA-N 457.552 3.584 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OCC)c(C)c3)cc21 12180622 FOOQRONVOGKBEV-UHFFFAOYSA-N 452.598 3.687 0 40 JHAB COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3nc4ccccc4s3)[nH]c2c(OC)c1OC 12407095 VYCCJJRQMOKYFU-NSHDSACASA-N 454.508 3.560 0 40 JHAB CCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1 12555521 SIBSMSURSJFROC-UHFFFAOYSA-N 483.395 3.734 0 40 JHAB Cc1ccc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 12730867 MXPNBRBHJRYQDB-GOSISDBHSA-N 478.636 3.922 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 12915585 RXWKGLQUWCKYEA-INIZCTEOSA-N 475.578 3.592 0 40 JHAB C[C@@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)NCc1ccc2c(c1)OCO2 12975922 FXIUJQRBTDRAMF-OAHLLOKOSA-N 457.548 3.984 0 40 JHAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)o1 12993693 GLHPZLLDTLKNKN-AWEZNQCLSA-N 467.544 3.770 0 40 JHAB 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COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20011212 KWTAATTZSQFXPX-IBGZPJMESA-N 498.601 3.781 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)CC1=O 21529290 TWDBZOVVPONBOX-SFHVURJKSA-N 462.575 3.702 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)Cc2ccccc2)cc1OC 22535653 IGIMNMYLRVZRJS-SFHVURJKSA-N 486.565 3.911 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1 23119043 OGSRVGDRYYKNQU-UHFFFAOYSA-N 463.968 3.549 0 40 JHAB CCOc1cc2c(cc1OCC)CN(CN1C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C1=O)CC2 23867037 YJEGHSJJZYHJKB-MHZLTWQESA-N 463.578 3.756 0 40 JHAB C[C@H](OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C(=O)N[C@@H](C)c1ccc(F)cc1 23879355 QILMXEUTYWLJKJ-HOTGVXAUSA-N 459.495 3.815 0 40 JHAB CS(=O)(=O)Nc1cccc(CNC(=O)c2ccccc2C(=O)c2ccc(Br)cc2)c1 25239537 KMRNIJXKVQQRHO-UHFFFAOYSA-N 487.375 3.982 0 40 JHAB CN(CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(Cl)c(Cl)c1 27352504 IRNWXYWORSICRL-UHFFFAOYSA-N 459.395 3.525 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC(Cc2ccccc2)CC1 28199086 DFNPHNOHFZJANC-INIZCTEOSA-N 465.413 3.597 0 40 JHAB CCOC(=O)c1sc(N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)c(C(=O)OC)c1C 28294195 NODLSHJLJBLCPX-HNNXBMFYSA-N 459.779 3.900 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3nc(C)c(C)s3)c2)S1 29581744 LLOBTAWARPYZBZ-INIZCTEOSA-N 459.597 3.681 0 40 JHAB COc1ccc(CN(C)CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c(OC)c1OC 29972815 ZEZMCGHRJJKSHO-UHFFFAOYSA-N 450.539 3.846 0 40 JHAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 30757473 CKXDCPWLQLXVIS-HXUWFJFHSA-N 454.552 3.999 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1OCC 30862925 DGQGRLPIJHWFEC-GOSISDBHSA-N 460.596 3.901 0 40 JHAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccc(Cl)cc21 30941653 ARZDKROGFRZQAI-OAQYLSRUSA-N 491.997 3.522 0 40 JHAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2ccc(CC)cc2)c(C(=O)OCC)c1C 32109323 PHMDPXCKEGMOIY-UHFFFAOYSA-N 478.592 3.864 0 40 JHAB C[C@H](NC(=O)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc2c(c1)OCCO2 32865811 IBVHNMQTCDZLDX-INIZCTEOSA-N 484.599 3.757 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 33405561 RSENBBMMBCWASC-UHFFFAOYSA-N 468.531 3.908 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl 34890157 TTWVORLLAPEUDV-DHDCSXOGSA-N 487.361 3.594 0 40 JHAB O=C(CN1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)Nc1ccccc1C(F)(F)F 35301093 FKHQKKWFKBUTQK-UHFFFAOYSA-N 458.484 3.902 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 35385921 ZCCFFTOJSXUOFS-RBHHUKDOSA-N 460.530 3.879 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CCN4CCOCC4)cc3)CC2)c(C)c1 40157056 MMAQRJQBVXDMDU-UHFFFAOYSA-N 499.677 3.526 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)n1c(s/c(=C\c3ccc(OCc4ccc(F)cc4F)o3)c1=O)=N2 71785111 JENIROLGYHMQMN-XPDNEXMXSA-N 480.492 3.910 0 40 JHAB O=C(Nc1ccc2[nH]cc([C@H](C(=O)O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1)c1ccccc1 100792226 GRHGSMGHAGADNA-CMPWMSKVSA-N 482.540 3.827 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)c1 101231708 QFZLMPBGQWLBQJ-URCARCOWSA-N 455.510 3.901 0 40 JHAB CCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 141519314 UDDQDGZSEXDIBX-SPEDKVCISA-N 488.606 3.603 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2 222536612 PXULKXUWEVTMAH-QHCPKHFHSA-N 462.521 3.873 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 222875666 OJPWCAJBWZWWKJ-IBGZPJMESA-N 491.629 3.541 0 40 JHAB C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222880689 GRSFKRILNXMZIM-KRWDZBQOSA-N 455.917 3.987 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1 223333117 INPJHKSPTOSIAQ-LJQANCHMSA-N 452.523 3.930 0 40 JHAB COc1cccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 223572820 ILTDWDOKRLQKGU-UHFFFAOYSA-N 468.575 3.532 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O 225511609 UUVIYHOLNLZZOP-UHFFFAOYSA-N 466.003 3.972 0 40 JHAB Cc1ccc(CN(C(=O)COc2ccc(I)cc2)[C@H](C)C(=O)NC(C)C)cc1 225532093 NNSAMNVFMPJWBC-QGZVFWFLSA-N 494.373 3.920 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225537924 SHJPBHNYZUQAJY-FQEVSTJZSA-N 462.587 3.763 0 40 JHAB C[C@@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@@H]2C1=O)C(=O)c1ccc(Cl)cc1 226404579 IFVDNUREXQREPB-VQAKWBKQSA-N 465.933 3.879 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)C[C@H](Oc2ccccc2)CO3)nc(C2(C)CCN(C)CC2)n1 257241887 IABJUWVXIJKCFL-QFIPXVFZSA-N 464.610 3.611 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 260787029 KVNONMSCNLVOMA-JOCHJYFZSA-N 499.677 3.524 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(C)c1 260800237 OUXIRQJSMSTBEV-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1cccc(C)c1C)O2 260920113 FONKBWCIPYVSGY-RUZDIDTESA-N 480.586 3.763 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260962718 LEUDKVYNRWXXHS-GOSISDBHSA-N 494.057 3.746 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cccc1OC 408532246 NPKPUGQZBULGHU-VCHYOVAHSA-N 475.906 3.820 0 40 JHAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 408618800 GRATUGIEUZYASY-OAHLLOKOSA-N 459.395 3.644 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O 408638204 BTTGVLCJFWWWOW-LVOPCWDJSA-N 460.530 3.879 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1 408645825 MFYCNGWEKUYFLG-UHFFFAOYSA-N 450.727 3.993 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)CC1=O 408655405 HBHWHZIZKWJFEV-ZUXGEGRZSA-N 458.514 3.655 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1cccc(C(F)(F)F)c1 408657946 KGBHAWDJZPOHIU-OALUTQOASA-N 472.419 3.957 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1 408661218 MFEVFFHMLTVEBN-UJUVCNOISA-N 462.502 3.610 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1C 408667900 QOWAGTWKTXUTNU-NUEVYEGOSA-N 472.541 3.964 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1C(=O)N1CCCC1 408693141 JFCDDDAUAQNCGV-UHFFFAOYSA-N 469.028 3.796 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1C(=O)N1CCCCC1 408693147 JLOQEGWGZSZFPF-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O)Nc1cccc(C(F)(F)F)c1 408874957 FRRFLZQDLHNIBJ-WJDWOHSUSA-N 481.452 3.810 0 40 JHAB COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)c(OC)c1 408926979 XBPFCYXRVKHKGN-UHFFFAOYSA-N 466.625 3.547 0 40 JHAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCC(=O)O)c(Br)c3)C2=O)cc1 409242486 VGTTUHMZCMJRFX-LZYBPNLTSA-N 479.714 3.967 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)c1OCC(=O)O 409352078 YNMPMTLDWYOUPA-ODLFYWEKSA-N 484.530 3.841 0 40 JHAB CN1CCO[C@](Cc2ccccc2)(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4[nH]ccc4c2)C3)C1 409412938 MNMLRSKSPZGMSE-VBOOUTDYSA-N 458.606 3.819 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4nc(-c5ccc6c(c5)OCO6)no4)C3=O)ccc2c1 588349330 NIOVVMSCLGGLNN-RUZDIDTESA-N 472.457 3.594 0 40 JHAB COc1ccccc1NC(=O)N1CCC2(CC1)[C@@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549174876 UMSDQCJVLFCKKK-HSZRJFAPSA-N 478.593 3.798 0 40 JHAB Cc1ccc(C)n1CCN1CCN(C(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)CC1 1565524432 MJWYCHZVDIECMI-RQNOJGIXSA-N 462.638 3.712 0 40 JHAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)Nc4ccccc4)C[C@@H]2CO3)c1 1772594833 ZQSXLWSVEJLDFB-JOCHJYFZSA-N 472.545 3.911 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccccc1F)OCCO3 919370 AZKOOTNOXIYGIH-UHFFFAOYSA-N 480.517 3.830 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 2443785 WHNFAJLKJUWXOF-GEYWLOKFSA-N 486.753 3.534 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc(OC)c(OC)c4)sc(=S)n3c2c1 2956446 LZHHQCRPFZIYGI-UHFFFAOYSA-N 471.516 3.628 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 3327029 IZCMCQCMFDSNGP-UHFFFAOYSA-N 475.563 3.828 0 40 JHAB C[C@@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3357394 KAYVSMNNFVDYKL-MRXNPFEDSA-N 497.598 3.897 0 40 JHAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3388974 RXRTWWVAXHCRBN-UHFFFAOYSA-N 493.511 3.807 0 40 JHAB CCOc1cc(C(=O)NC[C@@H](c2ccc(OC)cc2)N(C)C)cc(Br)c1OC 3415475 XZUAUCJVHKLNSD-SFHVURJKSA-N 451.361 3.898 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccc(Cl)cc1 3494185 QICZGLNTVYMUJS-UHFFFAOYSA-N 485.997 3.868 0 40 JHAB C[C@@H](c1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1-c1ccc(Cl)cc1)N(C)C 3551343 HWFBWEIKHKBQGJ-AWEZNQCLSA-N 465.023 3.794 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(Cl)cc4)c(=O)n2C3)cc1 4237137 JUBAJKQGCYEUQQ-FUHWJXTLSA-N 470.978 3.985 0 40 JHAB biogenic,in-vitro COCCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6444160 MVVCXALTENKWBJ-UHFFFAOYSA-N 483.634 3.809 0 40 JHAB C[C@@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8720144 DVTFDKXXLCHHNJ-LLVKDONJSA-N 481.397 3.606 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCCC[C@@H]4C)nnc23)cc1 8725835 ATHFMOMJZOYJKM-INIZCTEOSA-N 463.563 3.535 0 40 JHAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(Br)c4)cc3)nn12 8832738 OHJYEPFRMGIHBK-UHFFFAOYSA-N 487.408 3.728 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCC1 9227552 RSJVFRUMRNMRKQ-UHFFFAOYSA-N 467.547 3.555 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238828 LGAJRNWBNVQALQ-FHWLQOOXSA-N 455.971 3.653 0 40 JHAB O=S(=O)(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc2c(c1)OCCCO2 9244385 OIBRWBBQFYMMND-UHFFFAOYSA-N 478.523 3.589 0 40 JHAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 9253393 NTIZJCSFGFKLKV-GOSISDBHSA-N 451.573 3.811 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1 9398063 LBTRLOYCXLFKFH-UHFFFAOYSA-N 456.454 3.794 0 40 JHAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@@H]21 9421906 HQHONMSTDOVYEZ-FKVLARQCSA-N 450.560 3.551 0 40 JHAB CC(C)(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 9440387 CASMASQQOGYXCJ-UHFFFAOYSA-N 464.971 3.553 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCCCCC4)nnc23)c1 9495602 IEYQDLPLXCYARU-UHFFFAOYSA-N 463.563 3.537 0 40 JHAB O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9507288 NJMPVEPHVMRRHA-LLVKDONJSA-N 451.704 3.865 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/c2cccc(Oc3ccccc3)c2)CC1 9513993 WHUBFKIBLZVXQR-VAWYXSNFSA-N 467.547 3.630 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc(-c2cccnc2)nc2ccccc12 9608195 VMXDAMGMODPCIF-UHFFFAOYSA-N 454.534 3.603 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 9632734 CSKPVVSYJCFSFX-UHFFFAOYSA-N 490.887 3.939 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1 9665962 XQTJHHAKSVNZLY-CQSZACIVSA-N 463.303 3.685 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1 9741808 XRZQRQAOJFMRCC-HXUWFJFHSA-N 451.591 3.640 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2cccc(C)c2)c1 9907899 YZQKLRRFLFKDGX-UHFFFAOYSA-N 487.556 3.762 0 40 JHAB CC(=O)Nc1nc(CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)cs1 9957137 PJIDXXREYGRMFX-CYBMUJFWSA-N 462.622 3.833 0 40 JHAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)nnc1-c1ccncc1 10109592 USRCSDPOINAJAD-UHFFFAOYSA-N 458.547 3.538 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(C)cc2)c2ccccc2)cc1 10110466 NEZVJUXFHGNEEX-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCCn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nc2ccc(C(F)(F)F)cc21 11021835 HPCJCJDNGKPRDO-HNNXBMFYSA-N 475.558 3.735 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)cc1 11247764 WDSUIOCATODWGF-VXKWHMMOSA-N 464.518 3.556 0 40 JHAB CC(=O)N[C@H](CC(=O)OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccccc1 11343010 UEVSECGYTLRJAJ-VWNXMTODSA-N 458.514 3.964 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(c4ccc(OC)c(Cl)c4)C3)o2)c1 12415248 IBIABYYVAILZCT-ZDUSSCGKSA-N 488.953 3.992 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478105 MFYGHRMPGJWXMR-OAQYLSRUSA-N 480.500 3.663 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 12749596 YSJGOUICIDQGSZ-UHFFFAOYSA-N 499.436 3.813 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](C)Oc4ccc(Br)cc4)CC3)n2)cc1 12757793 KRVNXISTUYWNCF-QGZVFWFLSA-N 485.382 3.919 0 40 JHAB COc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2c[nH]c3ccccc23)cc1 12759066 DLNNFICPRKSWKR-QHCPKHFHSA-N 492.601 3.836 0 40 JHAB CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1c(C)cc(C(C)(C)C)cc1C 12771899 XJBSFUBJVYQJKY-UHFFFAOYSA-N 453.630 3.871 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 12800213 NXMMMGDRCGBTTE-ATVHPVEESA-N 484.534 3.821 0 40 JHAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2ccccc2)cc1 12814645 WHNXPBOFIPVLAA-RUZDIDTESA-N 464.587 3.844 0 40 JHAB Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 12857538 DGDCAMHYVGNYRA-UHFFFAOYSA-N 463.603 3.778 0 40 JHAB O=C(CN1CCCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1)N1CCCC1 13006114 KDHWDKKQHPHTRL-UHFFFAOYSA-N 492.023 3.963 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13031353 POEGKMFCRMPXEE-RUZDIDTESA-N 459.550 3.957 0 40 JHAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13505764 DEUPEPRAHGBHGH-VWLOTQADSA-N 484.597 3.539 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712513 RKTIRFGTVLHPCD-FQEVSTJZSA-N 470.422 3.887 0 40 JHAB CCOc1c(Br)cc(Br)cc1[C@@H]1NC(=O)N(C)C(C)=C1C(=O)OC 15016025 HSIYZXJGHVAICQ-ZDUSSCGKSA-N 462.138 3.753 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1 19221871 RHDLYLJDNIXFPO-QHCPKHFHSA-N 475.572 3.629 0 40 JHAB COc1ccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 19563887 YUBPRILZXQDATM-UHFFFAOYSA-N 470.957 3.556 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 19898812 SMOYPDJRLKGPNK-QFIPXVFZSA-N 475.476 3.999 0 40 JHAB COC(=O)c1ccccc1NC(=O)C[C@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1 19936089 YVGFHNUWJUROCM-HSZRJFAPSA-N 482.558 3.872 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19941639 BPNJWUQMZMHJPI-SANMLTNESA-N 499.619 3.864 0 40 JHAB CCN(CC(=O)N[C@H](C)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 20014080 YTACYNRMIJRVIM-CYBMUJFWSA-N 459.793 3.991 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 20018463 FHLZASDNXPDZFZ-HNNXBMFYSA-N 466.987 3.635 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20455929 OLDURYJBZZCYGA-UHFFFAOYSA-N 494.411 3.588 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1Cl 20486776 GJOMQBHXESAIMU-CYBMUJFWSA-N 456.973 3.618 0 40 JHAB CC(=O)Oc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1 20577715 HQZOACHXQNFPPR-QGZVFWFLSA-N 450.520 3.853 0 40 JHAB Cc1cc(O)c([C@H](c2ccncc2)N2CCN(c3ccc(F)cc3)CC2)c(=O)n1Cc1cccnc1 22698134 OKRUBNGCDHIDPR-MHZLTWQESA-N 485.563 3.751 0 40 JHAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1OC 23500962 VFLYLWYFELGSFR-YJBOKZPZSA-N 474.579 3.798 0 40 JHAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Br)cc2C)cc1 24474156 NOVKBPKBUNCCPL-CQSZACIVSA-N 487.441 3.802 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)NCc3ccco3)cc2NC1=O 24983019 GPJKBGZVFLNCIT-AWEZNQCLSA-N 451.504 3.660 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1 25106334 CWMLARJCJKLROD-UHFFFAOYSA-N 492.022 3.741 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1C 33287626 AFYOPEFPCMWHNW-UHFFFAOYSA-N 452.536 3.563 0 40 JHAB Cc1cc(C)n(-c2ccc(COC(=O)[C@]34CCC(=O)N3c3ccccc3C(=O)N4C(C)C)cc2)n1 36759099 FQXDKLCMIQZHFF-MHZLTWQESA-N 472.545 3.920 0 40 JHAB CCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3Br)no2)c1=O 38653049 RFWCHXQDIDQSBU-UHFFFAOYSA-N 455.312 3.824 0 40 JHAB O=S(=O)(c1cccc(F)c1)N1CCN(Cc2cc(Cl)ccc2OCc2cccnc2)CC1 40135427 MTUOFRAKVCHNCI-UHFFFAOYSA-N 475.973 3.960 0 40 JHAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccccc3)CC2)c1 49001716 ACGCNMYYCKLTNW-UHFFFAOYSA-N 457.577 3.520 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1C 49002746 FSZGESCCVBWUMR-ZWKOTPCHSA-N 481.310 3.609 0 40 JHAB Cc1ccc(CNC(=O)C2=NO[C@H](Cc3nc(-c4cccc(Br)c4)no3)C2)cc1 66088382 FEYVEJGURGZNCL-KRWDZBQOSA-N 455.312 3.811 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205171 LSKYTUBPECBXJW-JOCHJYFZSA-N 489.403 3.987 0 40 JHAB O=C(NC[C@H]1CCCCN1Cc1ccccc1)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 84536002 OOUGEVGPMSIISH-ILBGXUMGSA-N 451.586 3.778 0 40 JHAB COc1cc2c(cc1OC)CN(CCC(=O)Nc1ccc3c(c1)nc(CN1CCCCC1)n3C)CC2 96223544 GKJOJUTUYLIMPV-UHFFFAOYSA-N 491.636 3.963 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1 100113162 LJAPULZGGKZNOY-AHRSHGDUSA-N 451.611 3.694 0 40 JHAB COc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 100271057 SJXAFAXJGJLGNL-GJTVSEGESA-N 458.514 3.868 0 40 JHAB O=C(Nc1ccc(I)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 104757385 YVWSIUQAHOWYIP-QKVYOWHYSA-N 492.357 3.820 0 40 JHAB C[C@H](C(=O)Nc1ccc(NC(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)cc1)n1cncn1 108933175 NEDYYAKNSKCWSX-CQSZACIVSA-N 469.427 3.935 0 40 JHAB Cc1cccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 222946099 OYWOILMIPJDXDA-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223102372 KVVNVXOJDFWDJH-VQTJNVASSA-N 491.629 3.541 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223199412 BOHNJEQYHLYRMD-DEOSSOPVSA-N 497.592 3.574 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 223486222 UGYRCFZNYQGRRJ-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c(C)c1 223710791 GCVHKQFOXQBBEQ-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224682936 VJGJJQMTWGVDNM-OAQYLSRUSA-N 495.645 3.858 0 40 JHAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC3)c2)CC1 224793122 RMFXNTZMFZUURO-UHFFFAOYSA-N 455.624 3.633 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 225477047 QBAWYSBLHIEWHS-UHFFFAOYSA-N 494.620 3.501 0 40 JHAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)cc1 225719608 KAVBSZZMYMMJFX-UHFFFAOYSA-N 458.565 3.823 0 40 JHAB CCc1noc(C)c1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257234526 GTYJHMBYXKIBRZ-UHFFFAOYSA-N 490.000 3.749 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 261058236 NHKIKWCXLHPQJV-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1F 408561102 QQRPJCLWVQLTOM-UHFFFAOYSA-N 497.592 3.983 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 408583602 IQHUPRHENQBEEL-SFHVURJKSA-N 462.543 3.822 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc(C(=O)OC)c1 408622717 QTCYCTONGOPYLY-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c(C)c1 408649759 AGGMJTGMAIHBCS-STZQEDGTSA-N 458.514 3.718 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)cc1 408665954 RABQPLADVARJIY-UHFFFAOYSA-N 498.532 3.577 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408670783 XEBILMSWQDCAAZ-SALAOISXSA-N 494.547 3.677 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1 408926515 UIWNMGZDPWSLGN-UHFFFAOYSA-N 474.604 3.842 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3)C2=O)ccc1Cl 409158210 QWQYAWDPMVXWNL-RQZCQDPDSA-N 460.895 3.810 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)c1 409169425 QOZZBZGLCSAQCF-JYRVWZFOSA-N 468.272 3.868 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccccc2)cc1OC 409179846 ODDWRKKRQMSXFL-UHFFFAOYSA-N 486.615 3.808 0 40 JHAB CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O 409235024 AQTBQVHIUGXRFL-OVCLIPMQSA-N 458.330 3.846 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCOCC3)ccc21 643574171 GXFKCQCIFAMIHM-UHFFFAOYSA-N 464.610 3.873 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2ncccn2)Cc2cc(F)c(F)cc21 643581296 JIQNHOGMBOBIGH-UHFFFAOYSA-N 459.541 3.644 0 40 JHAB COc1ccc(CN2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166208 BHFDGYCRWUMNQN-VWLOTQADSA-N 461.606 3.910 0 40 JHAB Cc1cc(F)ccc1C(=O)N1CCC2(CC1)[C@@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549167682 RCWPNGGAQHRUNC-XMMPIXPASA-N 477.580 3.989 0 40 JHAB COc1ccc(OC)c([C@@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)c1 1889139109 RWXDBYAOWUKBFE-FQEVSTJZSA-N 470.323 3.676 0 40 JHAB CCc1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 896135 FGLXOOHTCHSOFP-UHFFFAOYSA-N 468.623 3.868 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc2c1 1224463 ABLSGFBXQZQRMY-NRFANRHFSA-N 479.602 3.929 0 40 JHAB O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)N[C@@H]1CCCc2ccccc21 2663858 YJBFXIHCDMTPTJ-JOCHJYFZSA-N 454.954 3.929 0 40 JHAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(O)n2)cc1 2693097 KPFQSQDHTMKAKR-UHFFFAOYSA-N 473.576 3.878 0 40 JHAB Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2 3449194 HRJKNBRTNNTRFW-UHFFFAOYSA-N 479.537 3.968 0 40 JHAB aggregator COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(c2cccc(C)c2C)CC1 4296091 QOVSPZOAZLWCIE-UHFFFAOYSA-N 464.566 3.731 0 40 JHAB O=C(NCc1nnc2n1CCC2)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 8718543 FSMGVYASSWOBRP-UHFFFAOYSA-N 467.508 3.753 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)ccc1F 8725684 YMFHTWWFKCNWEM-SFHVURJKSA-N 456.495 3.505 0 40 JHAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 8756234 ZUGIWKUQCHJXIF-UHFFFAOYSA-N 464.751 3.762 0 40 JHAB CCn1c(CSc2nc3ccc(Cl)cc3[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8899722 JZAADZSZOHKDFO-UHFFFAOYSA-N 492.026 3.899 0 40 JHAB CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1 8994958 UYILQHWQKUISDA-RUZDIDTESA-N 498.624 3.720 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)c1 9015034 WDONRVDWCRRWID-LJQANCHMSA-N 457.578 3.966 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1OC 9203098 SLOMFZFFHXSUCY-ZHACJKMWSA-N 498.561 3.587 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc2c(c1)OC(F)(F)O2 9351130 HSBIUTHKDXUJJV-UHFFFAOYSA-N 478.473 3.518 0 40 JHAB COc1ccc(CC(=O)Nc2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 9587336 DSBZDPFUTNMXBP-UHFFFAOYSA-N 482.558 3.690 0 40 JHAB O=C(Nc1cnc(-c2ccccc2)nc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9593197 QXIKOIVKSHZHMW-UHFFFAOYSA-N 456.955 3.836 0 40 JHAB CC(C)n1ncc2c(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc(C3CC3)nc21 9712773 QUAHLAQBAKFIKS-UHFFFAOYSA-N 453.568 3.926 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 10111144 GNPSJDLILOZJLA-UHFFFAOYSA-N 457.640 3.881 0 40 JHAB CCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(OC)cc2)n1 10186316 LRQAFSURWOXENQ-QFIPXVFZSA-N 478.574 3.820 0 40 JHAB Cc1ccc2c(c1)C(=O)N(CCC(=O)O[C@H](C)C(=O)N(c1nccs1)C1CCCCC1)C2=O 11176107 FSLNKOFJCZLQMN-MRXNPFEDSA-N 469.563 3.735 0 40 JHAB Cc1c(CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 11865583 QVZAOBGEWRIRIX-OAQYLSRUSA-N 475.497 3.787 0 40 JHAB biogenic O=C(NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21)C(c1ccccc1)c1ccccc1 12071612 ZTQQAKLLMASXJN-UHFFFAOYSA-N 481.531 3.729 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccccc3OC)nc3c(c2=O)SCC3)c1 12140636 CSZPPIHHMCYXSP-UHFFFAOYSA-N 455.561 3.629 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(OC)cc3s2)cc1 12140789 QVFHPCNJIPBWFZ-UHFFFAOYSA-N 490.651 3.544 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 12490082 OMCREZOLZFLRGX-DHLKQENFSA-N 491.613 3.856 0 40 JHAB C[C@H](N[C@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12532440 YLAWPHFNAPVCBL-UXHICEINSA-N 481.622 3.725 0 40 JHAB CN(CCCNC(=O)CCC(=O)c1ccc(I)cc1)c1ccccc1 12591203 WCMREQUHXLBEGI-UHFFFAOYSA-N 450.320 3.897 0 40 JHAB CCN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)Cc1nc(O)c2ccc(Cl)cc2n1 12598641 RUODSUOMYYLTDP-FQEVSTJZSA-N 482.968 3.946 0 40 JHAB Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 12602112 FXJAJBHUQXWDLM-WMQCIHAUSA-N 462.525 3.563 0 40 JHAB biogenic,in-vitro O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccc(Cl)cc2)n1)Nc1ccc2c(c1)OCCO2 12638635 LVEOKCBNYXGRQU-UHFFFAOYSA-N 490.907 3.656 0 40 JHAB O=C(NC1CCCCC1)C(=O)N(c1ccccc1F)[C@H](C(=O)NCc1ccco1)c1ccco1 12641419 RVYMUBMUHHGGRS-QFIPXVFZSA-N 467.497 3.851 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)cc1 12746243 SINWPURSEGOQNU-QHCPKHFHSA-N 455.555 3.968 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)n(Cc4ccco4)c3C)CC2)cc1C 12774672 SJUCZFWMFJXFPP-UHFFFAOYSA-N 455.580 3.510 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1 12824610 BKTKYLOKIBNACH-GOSISDBHSA-N 465.575 3.810 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1 12872775 HGRJFFISGDVXTD-MRXNPFEDSA-N 497.539 3.979 0 40 JHAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)c12 12975776 KMVPFXMJINXGSW-QGZVFWFLSA-N 496.571 3.780 0 40 JHAB O=C(CNC(=O)c1ccccc1)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O 12997149 FAKOBSGREJLPOI-WJDWOHSUSA-N 478.357 3.576 0 40 JHAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccccc5OC)nn4c3=O)o2)cc1 13512197 AHUSNOWLMZNYGZ-STZFKDTASA-N 473.510 3.811 0 40 JHAB CCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1OCC 13514443 CXXJDRKGHHIWAT-PDGQHHTCSA-N 472.364 3.926 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2=O)c1 13576494 JOFLTAIIGVQHCU-KIUWMYQTSA-N 465.314 3.997 0 40 JHAB CC(C)CC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CC(C)(C)OC4)CC1 13629775 WNHITCDCAZITRI-UHFFFAOYSA-N 480.634 3.993 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713606 XJINOIAUMYNKTR-NRFANRHFSA-N 450.004 3.542 0 40 JHAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(=O)OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714826 DQWFJFXGYWZGGW-QGZVFWFLSA-N 459.351 3.963 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 13843138 YHBXUFCFRQPYKL-UHFFFAOYSA-N 452.576 3.968 0 40 JHAB CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(F)cc1 13945475 MHWCHUMRJPLDAS-UHFFFAOYSA-N 451.955 3.862 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C1=O 13959445 LLRQKHLSKMWKDV-AYRHNUGRSA-N 492.539 3.666 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)C1=O 14125865 FKWTXLGOTFOCPX-RDGATRHJSA-N 494.642 3.732 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)C2=O)c1 14136617 PBFSVCABHPCVAO-DEOSSOPVSA-N 493.520 3.655 0 40 JHAB COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)ccc1OCC(=O)N1CCOCC1 14228709 JKGCPWTXXXWKRC-LJQANCHMSA-N 495.601 3.562 0 40 JHAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12 14246927 MXWZMHSHVMXVIW-UHFFFAOYSA-N 461.905 3.783 0 40 JHAB CC(C)Cc1cnc2c(c1SCC(=O)Nc1ccccc1C(F)(F)F)c(=O)n(C)c(=O)n2C 15883678 NPNPCLSCYJGCMQ-UHFFFAOYSA-N 480.512 3.580 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16010293 VJYHLEUEKVPNLU-CMCWBKRRSA-N 470.356 3.987 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)nnc1C1CC1 19197592 CFYHODKGWAAGCS-HZPDHXFCSA-N 477.656 3.573 0 40 JHAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1C 20102981 CXGGPYHGDAMMCX-UHFFFAOYSA-N 463.328 3.975 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)NC(=O)Nc2ccccc2F)ccc1OCc1c(C)noc1C 21377215 NAUYPUPJNQFCJT-PKNBQFBNSA-N 497.479 3.923 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1ccccc1Cl 21610497 XGPJVCJZKQHGKM-UHFFFAOYSA-N 461.927 3.617 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2cc(Br)c(/C=C/C(=O)O)cc2OC)cc1 22077330 ODWPSVKXTRVLLW-RMKNXTFCSA-N 478.295 3.750 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3ccc(OC)c(OC)c3)o2)c1 22108512 CRWHTASLCOVYLT-UHFFFAOYSA-N 453.491 3.869 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)c(OC)c1 22766745 OUBKGXICWCIUMW-QFIPXVFZSA-N 465.575 3.620 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1 23796266 XFOGJLCLBFYSLG-MRXNPFEDSA-N 478.014 3.988 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(Cc2ccsc2)CC1 23936368 XEIVELOPWJPTFI-UHFFFAOYSA-N 483.659 3.646 0 40 JHAB O=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610531 CHTJMPOKQFTKAT-UHFFFAOYSA-N 467.056 3.931 0 40 JHAB C[C@H](c1ccccc1)N1CCN(C(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)CC1 24829642 WKHGLTSPKQWNHB-QGZVFWFLSA-N 463.409 3.769 0 40 JHAB NC(=O)COc1ccccc1C(=O)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 29255667 WJTVKXSMDCGQFI-UHFFFAOYSA-N 469.994 3.891 0 40 JHAB Cc1ccccc1[C@@H](CC(=O)OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)NC(N)=O 31074895 ZFZMCKUIJPRSOX-FYYLOGMGSA-N 473.529 3.805 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32640037 NHMMRUMEEVFEQN-MOPGFXCFSA-N 464.012 3.616 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640154 KOESPQQLOABYDT-HKUYNNGSSA-N 464.012 3.670 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 32747514 LMQSLFZXRPQSNK-HXUWFJFHSA-N 458.580 3.552 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)N2CCOCC2)cc1 32820474 DSZVUVDRJGUKJA-SVBPBHIXSA-N 486.568 3.953 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1 33087589 XPTJWLCELQHFGU-UHFFFAOYSA-N 499.614 3.845 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3F)nc(O)c2C1 33331785 CFKYUOQHLINCHX-UHFFFAOYSA-N 472.517 3.758 0 40 JHAB CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C\C=C/C(=O)O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 37858588 NGGMYCMLYOUNGM-PZBZOXLSSA-N 458.551 3.915 0 40 JHAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1ccccc1Cl 38202531 AFMLEEGHCMDNBD-OAHLLOKOSA-N 463.719 3.866 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)cc1 40062798 WDOZWBGLTMHAGG-GGAORHGYSA-N 460.596 3.885 0 40 JHAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)COc3ccc(F)cc3)cc(=O)n21 41089794 IFBNPXPJNLGSBZ-UHFFFAOYSA-N 485.903 3.861 0 40 JHAB CCOc1ccccc1-c1noc(Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3sccc32)n1 48986506 PXHXDRPOFZARLN-UHFFFAOYSA-N 464.478 3.850 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccccc1C(F)(F)F 57328740 GTAMDKAIXSGGRB-LICLKQGHSA-N 464.421 3.900 0 40 JHAB Cc1nc2ccccc2n1CCC(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1 57730293 NPZHXCVHXVNUDY-UHFFFAOYSA-N 457.460 3.598 0 40 JHAB COCc1nc2sc(C(=O)NC[C@H](c3cccc(Cl)c3)N3CCCC3)c(C)c2c(=O)[nH]1 58305308 GSZBUIPRCMUPSE-MRXNPFEDSA-N 460.987 3.660 0 40 JHAB O=C1c2ccc(N3CCOCC3)c3c(N4CCOCC4)ccc(c23)C(=O)N1c1ccccc1Cl 59484533 GPEGQBPCTOLQGT-UHFFFAOYSA-N 477.948 3.967 0 40 JHAB COC(=O)CNC(=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 70666148 REHGWUTXKUILCR-IMLYGNJHSA-N 463.659 3.683 0 40 JHAB biogenic COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 71326920 PCPKKCRNEWIUMW-UHFFFAOYSA-N 469.497 3.799 0 40 JHAB CCOc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c(C)c2c1 89269814 QTIFQBMYJLMHBA-UHFFFAOYSA-N 462.955 3.940 0 40 JHAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@@H]21 105121610 ATDVMLDNRKBIJQ-XOMBCNSKSA-N 472.633 3.662 0 40 JHAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218671843 CCVGTPKYBPVLDW-LQWHRVPQSA-N 454.951 3.641 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222401823 UNUYTBOKWWAKGZ-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222567125 YRBWUCXZNMZWDT-QGZVFWFLSA-N 494.057 3.567 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223187809 ZWVLQXPBNLXBOU-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB C[C@@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224114996 KCVVVRDYFAWBFJ-HNNXBMFYSA-N 452.532 3.503 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 224633283 RPLDQNWLWQQEMZ-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccc3c(c1)sc(=O)n3C)O2 225054461 XRPZEPIOEDWHQC-NRFANRHFSA-N 495.582 3.503 0 40 JHAB COc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(C)C 225307405 DTGXJLLFJRLNOO-UHFFFAOYSA-N 452.598 3.712 0 40 JHAB COc1cccc(OC)c1CNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1 225849245 BDDMNZDQVUGIGE-QGZVFWFLSA-N 466.559 3.774 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 226405535 VYJVABATGHLSAZ-XHYPOGGOSA-N 470.525 3.573 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@@H]3CCCN3C(=O)CCCN3CCCCCC3)ccnc12 257230563 GCWJPTPKKNXUEM-QFIPXVFZSA-N 466.630 3.721 0 40 JHAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCCC3=O)CCOCC2)cc1 257269343 MPOMUXIQFBWFKF-UHFFFAOYSA-N 454.542 3.579 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC(c3nccnc3-c3nccn3C)CC2)ccn1 257317222 VIWRGXWOKHBFBK-UHFFFAOYSA-N 468.561 3.891 0 40 JHAB CC(=O)c1ccc(NC(=O)CN2CC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@H]32)cc1 257327366 XBBRIDJWAYHUHG-RKONGDRVSA-N 450.535 3.925 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3Cl)Oc3ccccc32)cc1 260844085 DWTRWRWWBQFJBN-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)cc1 408562505 QJWHVSXUAAMYNO-UHFFFAOYSA-N 499.976 3.598 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 408582489 CQYQHLYXRZBHNN-FQEVSTJZSA-N 452.576 3.899 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)c1C 408615742 RQKMYHVXQMTTHJ-IBGZPJMESA-N 461.518 3.583 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1Cl 408618981 HINBMRDIGRKZBO-INIZCTEOSA-N 479.986 3.737 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1 408625904 UMUXCQIROQSJBS-UHFFFAOYSA-N 459.337 3.636 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 408646900 RBXPBXZWDQRAAC-CYBMUJFWSA-N 495.757 3.954 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1Cl 408652863 DFHAREAMGNARKS-KDURUIRLSA-N 452.894 3.900 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408653867 GASWOGZXSJTSQG-HCIHMXRSSA-N 482.920 3.680 0 40 JHAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)N(C)C2=S)cc1 409042548 YHRHAQQBDAQASV-YVLHZVERSA-N 476.938 3.815 0 40 JHAB COc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 409056623 NEZYHXIROKOUOY-VTPLCQIWSA-O 452.893 3.504 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1O[C@H](C)C(=O)O 409235508 BREWBJLCBPPYOS-HJPCULJESA-N 490.921 3.876 0 40 JHAB CCOc1cccc2c1OCCOCCN(C(=O)CCn1ccnc1C(C)C)C[C@@H]1CCCN1C2 643567653 ODMCZYJIMKTUPS-QHCPKHFHSA-N 484.641 3.698 0 40 JHAB O=S(=O)(c1ccccc1)n1c(CN2CCOCC2)cc2c(Cl)c(Br)cnc21 1857794263 PYCDSBKYLLGHMX-UHFFFAOYSA-N 470.776 3.521 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1OC 983584 TZFHQBLUSFDNPI-UHFFFAOYSA-N 484.574 3.551 0 40 JHAB CCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(C)c2)c(O)n1 2694200 ZUTVRVVZSSTWKF-UHFFFAOYSA-N 473.576 3.761 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1 3333245 OAPFLYFVPDZGKS-UHFFFAOYSA-N 474.416 3.585 0 40 JHAB aggregator O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1 3632070 SDFBMDYTUIZPHH-UHFFFAOYSA-N 490.507 3.809 0 40 JHAB COc1ccc(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c(OC)c1 6552227 VYDXHQPJOWXDRV-UHFFFAOYSA-N 456.583 3.634 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)cc2)cc1 8606981 XGOCBTFNZUBPCV-UHFFFAOYSA-N 460.515 3.946 0 40 JHAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1-c1ccccc1 8614184 FCERIMMCVXYNOC-UHFFFAOYSA-N 463.523 3.623 0 40 JHAB Cc1cccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12 8666481 HFIPKGSIOAPBGY-UHFFFAOYSA-N 466.515 3.592 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)c3)nn12 8832781 YGFJMAWKZKFXMG-UHFFFAOYSA-N 482.591 3.868 0 40 JHAB CCCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 9171656 DLXYMJCJRMARSJ-UHFFFAOYSA-N 487.603 3.872 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2ccccc2c1=O 9284442 BHCYDJSCXQNMJM-UHFFFAOYSA-N 450.564 3.676 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(OC)cc3)C2)c1 9352289 GNLGPGUEOFEHQO-DEOSSOPVSA-N 499.614 3.997 0 40 JHAB O=C(NCCc1cccs1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9379136 QAYWZEOLGLGDBL-UHFFFAOYSA-N 490.050 3.885 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCc2ccccc2C1 9426729 PCFCPGLZQBWVMH-UHFFFAOYSA-N 454.523 3.899 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 9504796 XVCUDXQTTCKQRX-UHFFFAOYSA-N 462.549 3.710 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9530592 SFDSLEVSJDMCCQ-HSZRJFAPSA-N 488.009 3.978 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9548548 ZMJIQINWOJTHME-UHFFFAOYSA-N 463.603 3.691 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 9667942 FWGGMDVNALBJLK-UHFFFAOYSA-N 456.520 3.901 0 40 JHAB O=C(CSc1nnc2n1CCCCC2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9672670 PLJREUUCXVJYKC-UHFFFAOYSA-N 455.506 3.591 0 40 JHAB COc1ccc(NC(=O)COc2coc(CN3c4ccccc4C[C@@H]3C)cc2=O)c(OC)c1 9716486 MXHBAOHYLXYFMM-INIZCTEOSA-N 450.491 3.626 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1 9742493 JXDZEGPQWAMDSL-FQEVSTJZSA-N 469.581 3.779 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 9882544 HBCJXTKLSLSTOC-UHFFFAOYSA-N 478.570 3.819 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)sc2c1CC[C@@H](C)C2 9884194 OMDLWCPBSOVVRL-PVPMGCCUSA-N 495.601 3.772 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2s1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 9965174 HZOVAHFDNJQMMA-ZDUSSCGKSA-N 456.998 3.851 0 40 JHAB CCCCN(C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O 9987694 NVFFKFKJDQQMHC-UHFFFAOYSA-N 486.576 3.828 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1)c1ccc(-n2cncn2)cc1 10225733 REJGVSNJAMCBSQ-OALUTQOASA-N 487.585 3.898 0 40 JHAB COc1ccc(Nc2nc(Cc3nnc(SCC(N)=O)n3CCc3ccccc3)cs2)cc1 12474150 JYTFPZHLBGDDAL-UHFFFAOYSA-N 480.619 3.898 0 40 JHAB O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12529847 YITHJFBJMQYHTD-UHFFFAOYSA-N 481.669 3.798 0 40 JHAB O=C(NCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)c1sc2ccccc2c1Cl 12567730 JPDQSPABLGZQFP-UHFFFAOYSA-N 469.994 3.564 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccco1 12613335 JYQYHXFEBTVXJU-UHFFFAOYSA-N 453.539 3.790 0 40 JHAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 12623552 GKWFHSUSPMVKHW-UHFFFAOYSA-N 476.562 3.557 0 40 JHAB CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1C 12739411 QMMWDAKQNKHYLV-UHFFFAOYSA-N 477.936 3.944 0 40 JHAB CC(=O)Nc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)s1 12767671 VIOGRAXUCJLCKM-UHFFFAOYSA-N 488.919 3.775 0 40 JHAB Cc1c(N(C)S(=O)(=O)c2cc(C(=O)OCC(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C 12771302 JLPJBLIDTBLPDX-UHFFFAOYSA-N 491.997 3.776 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)[C@@H]3CCCN(c4ncccn4)C3)c2C)cc1 12813597 YCEYOBVHABYGTO-JOCHJYFZSA-N 476.577 3.789 0 40 JHAB CN(CCCNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)Cc1ccccc1 12875089 SFSKSFHFIMOXMP-UHFFFAOYSA-N 470.422 3.686 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)cc2c1 13023179 JTYDQAZBWQZGSP-XMMPIXPASA-N 458.566 3.587 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3csc(-c4ccc(F)cc4)n3)cc2)C[C@@H](C)O1 13037822 YQANZWUIUBGBKL-IYBDPMFKSA-N 489.594 3.928 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(Cc4cccs4)CC3)cc2)cc1 13068528 HAQQSRFLGMVLTD-UHFFFAOYSA-N 499.658 3.605 0 40 JHAB O=C(Nc1nnc(Cc2ccccc2)s1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 13070647 LQXSAJDCZMZZRT-UHFFFAOYSA-N 456.593 3.946 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 13501526 RANOBMBGUGERIX-DEOSSOPVSA-N 498.967 3.579 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1 14271668 VRZCVRQGTUZQPO-UHFFFAOYSA-N 451.379 3.789 0 40 JHAB Cc1cc(C)c2c(O)nc(SCC(=O)Nc3ccc(I)cc3)nc2n1 14354423 CNCWDZXULCTDRC-UHFFFAOYSA-N 466.304 3.683 0 40 JHAB CC(=O)Nc1ccc2c(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)cc(=O)oc2c1 14641233 FSPPAYFIUQWJQW-UHFFFAOYSA-N 491.573 3.769 0 40 JHAB O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccc(Cl)cc2)CC1 15679178 QJKZCBQGHVHXOQ-UHFFFAOYSA-N 455.898 3.589 0 40 JHAB Cc1cccc(-c2nc3c4ccccc4n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)n3n2)c1 15823778 XSQLQMAUFKQOHF-UHFFFAOYSA-N 496.546 3.508 0 40 JHAB NC(=O)C1CCN(c2ccc3cccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c3n2)CC1 17170636 LAYKHLBDBFSPAW-UHFFFAOYSA-N 472.467 3.973 0 40 JHAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c12 19236483 LVYBJIXLLJRAHP-UHFFFAOYSA-N 452.530 3.732 0 40 JHAB CCN(c1ccc(OCC(=O)NCc2ccccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 19938049 DGKMXTOECIRKIF-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)cc1 20016520 GKUSNXTWYMDGOK-UHFFFAOYSA-N 460.449 3.893 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1OC 20018471 YRFNFUSUMHHLCG-HNNXBMFYSA-N 497.013 3.644 0 40 JHAB C[C@H]1Cc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(C)(=O)=O 21004320 WSLMTNMYHNSYTA-NRFANRHFSA-N 489.641 3.945 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 21441554 JEXLWRSLHGNSTG-GOSISDBHSA-N 481.574 3.633 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3ncc(-c4ccccc4)o3)c12 21441759 NZKCRMRZZLFTMT-GOSISDBHSA-N 492.557 3.989 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 22273811 DTUSIHUHJSWKHX-GOSISDBHSA-N 481.574 3.726 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 24612387 UEMAUGVTWFXCHO-IBGZPJMESA-N 471.623 3.704 0 40 JHAB CNS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)ccc1Cl 24775986 JMDOOSXNJNVQOY-UHFFFAOYSA-N 473.986 3.875 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1)[C@H]1CCCO1 25847947 VPKOUQMVYCNQJM-LJQANCHMSA-N 462.472 3.570 0 40 JHAB CCCCOc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 26896340 SVXOZZWCAZQVHI-ODLJZMMESA-N 479.558 3.789 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4n3C(F)F)CC2)cc1 32853812 SJZODVRJKUTANL-MRXNPFEDSA-N 464.538 3.898 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1 32957571 RFEMDPJVPSQBOK-UHFFFAOYSA-N 460.534 3.957 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccc(N2C(=O)CCC2=O)c1 32966572 VYUUKVMYUQEDLJ-UHFFFAOYSA-N 467.831 3.723 0 40 JHAB Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@@H]4CCCO4)c4ccccc34)NC2=S)cc1C 39556396 RMLBSLZCHOEFFW-DHJMFLCTSA-N 488.613 3.816 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 57050761 BLWISHUVLROYAD-UHFFFAOYSA-N 454.958 3.985 0 40 JHAB Cc1cc2nn(CC(=O)NCCCc3ccccc3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226475 QOXLOVODYWVRPM-UHFFFAOYSA-N 469.467 3.634 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)NCc1ccc(F)cc1 67289294 JDMQXJSIPJASMQ-UHFFFAOYSA-N 483.297 3.783 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccsc2c1=O 67689848 ULUQVHGDZJUSSP-UHFFFAOYSA-N 472.361 3.737 0 40 JHAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n12)CCCC3 100362151 QKOMWHGNUACLQB-UHFFFAOYSA-N 453.549 3.986 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCCCNc1ccnc2cc(Cl)ccc12 222899067 PPZSJQNHFMIRKN-UHFFFAOYSA-N 487.025 3.880 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223166122 GDMMEXVJVPVTPT-JOCHJYFZSA-N 494.057 3.783 0 40 JHAB COC(=O)c1cc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)ccc1Cl 223338916 LUKOBWUBKLXEHM-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(OC)cc1 223732438 OINZIVWXZUBJPI-DHIUTWEWSA-N 450.564 3.807 0 40 JHAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)Nc1ccccc1 223846433 KDSNJSCJRGDFOY-QGZVFWFLSA-N 472.588 3.690 0 40 JHAB COc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c(OC)c1OC 224053022 CKUVTFLWYNOZFD-RGEXLXHISA-N 452.532 3.861 0 40 JHAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 224170449 USJQUHKOOCLVPX-OAHLLOKOSA-N 464.609 3.701 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224219212 RXEOHKLVWQITAS-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 224352579 RLPGOBCYWXCSRS-UHFFFAOYSA-N 458.624 3.685 0 40 JHAB COc1ccc(OC)c(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 224719493 IUTWGVSKPLZWLU-UHFFFAOYSA-N 492.638 3.743 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224985763 ZSHBJSUDIREKHK-LEWJYISDSA-N 487.666 3.908 0 40 JHAB CN1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)C[C@@H](Cc2cccc3cccnc23)C1 257209539 BQUJSNKOCWPDCY-QFIPXVFZSA-N 456.590 3.604 0 40 JHAB COc1ccc([C@H]2CN(C(=O)C3(Cc4ccc(F)cc4)CCN(C(C)=O)CC3)CCN2C)cc1 257224918 FDYJTISERUBCKL-RUZDIDTESA-N 467.585 3.521 0 40 JHAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)cc2)C1)N1CCOCC1 257229442 FYDJVEJFAJZBLP-VWLOTQADSA-N 458.505 3.515 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 260904944 FGIDFQMUSOWTFD-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(OC)c(OC)c1 260905645 RIRCRIAJMJHEKK-FXAWDEMLSA-N 464.559 3.511 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1 408584441 PTWHTORGGVWFJB-FQEVSTJZSA-N 488.606 4.000 0 40 JHAB 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)cc1C 408669644 RSOUBRKMFBDCBA-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(C)C 408682561 ZEIMARWVVRPKBW-UHFFFAOYSA-N 467.594 3.877 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(OCC)c(OCC)cc2Br)C1=O 409050104 YVSNAPNIQKXCMG-OVCLIPMQSA-N 458.330 3.846 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409311975 IIXRCQYOLANJHX-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB O=C(Nc1ccc2c[nH]nc2c1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1 589942357 UMNDKKMHSNJRGA-AWEZNQCLSA-N 469.386 3.569 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC[C@@H]3CO)ccc21 643574254 LOSUJVDFHJCGDO-AREMUKBSSA-N 478.637 3.998 0 40 JHAB O=C(N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 836925 WPWLFYJGBXYAGR-LJQANCHMSA-N 486.852 3.838 0 40 JHAB Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCCC1)c1ccccc1 906651 HPSKYHWRBYOJKS-UHFFFAOYSA-N 483.638 3.884 0 40 JHAB COc1cccc(-n2nc3c(=O)n(CC(=O)c4ccc(Br)cc4)nc(C)c3c2C)c1 1016782 OVFLJEGEBIERLY-UHFFFAOYSA-N 467.323 3.853 0 40 JHAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1OC 1363041 HPGJMBJYPUGTSR-HNNXBMFYSA-N 463.943 3.976 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373739 YDFUOIUHQKGVLH-UHFFFAOYSA-N 492.555 3.772 0 40 JHAB COc1cccc(-n2c(SCC(=O)NCc3ccccc3OC)nc3ccccc3c2=O)c1 3269253 RRQOIQAGSGGQPP-UHFFFAOYSA-N 461.543 3.811 0 40 JHAB O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Br)c1 3644277 HNXXFIJGNAGRFN-AWEZNQCLSA-N 466.140 3.783 0 40 JHAB in-vivo COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)cc1 4235603 WGTPRCYMNXQYGT-WJFTUGDTSA-N 481.427 3.619 0 40 JHAB biogenic,in-vitro Cc1cccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C[C@H]2C(=O)N3)c1C 8299909 KIINPYRYBCOXLE-AVRDEDQJSA-N 477.561 3.513 0 40 JHAB biogenic,in-vitro CC(C)Oc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)cc1 8691479 JJVKTZPOAKNWCA-JOCHJYFZSA-N 463.456 3.851 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2)cc1 9116325 JXZPPYFCFABRRW-UHFFFAOYSA-N 490.585 3.916 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCCCC1 9125267 ILWYDYNIQUFITG-UHFFFAOYSA-N 482.505 3.567 0 40 JHAB NC(=O)c1cc(NC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)cc(C(N)=O)c1 9129902 WXNXPKPIIYCYNQ-UHFFFAOYSA-N 493.976 3.667 0 40 JHAB Cc1cccc(S(=O)(=O)N2CN(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)c1 9158012 INYYMCBLJPUJCL-UHFFFAOYSA-N 460.515 3.840 0 40 JHAB CCC[C@H](C)c1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191083 NBDVALMUODDUHX-PKOBYXMFSA-N 483.638 3.980 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9217971 OHPIVHGDENCTHD-IBGZPJMESA-N 482.587 3.772 0 40 JHAB Cn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 9289200 XTBYQKYOXKSCHU-AREMUKBSSA-N 453.498 3.769 0 40 JHAB O=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9465211 NDVYZOLVGLFORD-UHFFFAOYSA-N 462.911 3.907 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 9469765 SAXDRHIOBWHUPW-UHFFFAOYSA-N 485.650 3.749 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)c1 9508361 OKHOBOQGQDFAIW-UHFFFAOYSA-N 462.568 3.918 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H](c2ccccc2)N(Cc2ccco2)C(=O)C[C@H]2NC(=O)NC2=O)cc1 9601381 JUZUPNKOUAWTIY-ISKFKSNPSA-N 488.544 3.710 0 40 JHAB Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1C 9620725 QMPQIGKTZAFCRS-UWHSVAFCSA-N 463.603 3.874 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 9637526 NYCFZEZAXJFDAV-UHFFFAOYSA-N 462.911 3.534 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)ccc1F 9740688 NAPHFJVZHYSJNS-GOSISDBHSA-N 461.895 3.705 0 40 JHAB CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccc(Br)cc3)nn2)cc1 9853029 ODWBCKZEHIVIPF-UHFFFAOYSA-N 478.368 3.662 0 40 JHAB COc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl 9964001 ZXPBNWIXBNLHFW-UHFFFAOYSA-N 452.894 3.927 0 40 JHAB CCCN(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 10015160 KIJFJKFGIYULAA-QGZVFWFLSA-N 466.629 3.561 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1Cl 10336796 HWOFSCPUSCXOPL-NSHDSACASA-N 461.765 3.904 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)OCCCc3ccccc3)cc2)no1 12136935 SMUZPFLTLZZDIZ-UHFFFAOYSA-N 471.535 3.679 0 40 JHAB CCc1ccc(Nc2nnc(SCC(=O)NC[C@@H]3CN(Cc4ccccc4)CCO3)s2)cc1 12609268 WTDDZNBLAVCJFN-OAQYLSRUSA-N 483.663 3.953 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 12610159 RQBAVNWFHDGKGZ-OUKQBFOZSA-N 478.980 3.798 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 12803140 KWOFOVGULOHFCM-JLHYYAGUSA-N 488.606 3.736 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12808917 RTEFFVSXAUVULS-UHFFFAOYSA-N 472.383 3.673 0 40 JHAB COc1cc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc(OC)c1 12861665 SYPRNQNIDLNBRB-UHFFFAOYSA-N 472.895 3.922 0 40 JHAB CC(=O)Nc1ccc(CC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 12908732 FITZRDIMTRJKBM-UHFFFAOYSA-N 497.555 3.876 0 40 JHAB O=C(Nc1ccccc1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 13083927 MSHFKGQDUOPAKU-IBGZPJMESA-N 481.578 3.933 0 40 JHAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 13494230 OYZCUFKQHVOBAX-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 13499482 CMSCSGARONMOKD-LSQMVHIFSA-N 494.640 3.833 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(F)cc2)c1 13503708 PNCFAIPMUIWVEY-UHFFFAOYSA-N 454.546 3.726 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCN(c2cccc(OC)c2)CC1 13504188 XICMUYHAFSMBEC-HSZRJFAPSA-N 480.613 3.756 0 40 JHAB CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 13668531 LGXQZZJARNZLIM-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 14400443 GQRGHTYIQVWHIP-INIZCTEOSA-N 486.546 3.919 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Oc2ccccc2)cc1 15227924 FRHGLPNIAGYPEY-UHFFFAOYSA-N 483.565 3.733 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)C(=O)N(Cc3cccs3)C1=O)CC2 15282995 HVIXXSZSPQRJNJ-HSZRJFAPSA-N 491.569 3.661 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1ccc(S(C)(=O)=O)cc1 15358991 XWJMDCKXUOXNBC-JTQLQIEISA-N 452.779 3.546 0 40 JHAB COc1ccc(CN(C)CC(=O)Nc2ccc(NC(=O)CN(C)Cc3ccc(OC)cc3)cc2)cc1 15440655 YIQZGCJUSVHYSH-UHFFFAOYSA-N 490.604 3.845 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(Br)cc3)nc2s1 15771475 NEIPQOGVVCUEML-UHFFFAOYSA-N 499.346 3.831 0 40 JHAB CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 18350113 PRDDPDIYTSBSSC-FQEVSTJZSA-N 471.913 3.819 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19563798 CDKNRLSPHXMDJA-RUZDIDTESA-N 485.592 3.550 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1OC 19860765 OKVIHHAFBBJNIF-INIZCTEOSA-N 452.960 3.538 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 22428329 KRGPLBQHBOJRGT-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCN4C(=O)c5ccccc5C4=O)nc3c2)cc1 22433321 RVDDJKVXMWRBIL-UHFFFAOYSA-N 495.538 3.983 0 40 JHAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C)CC2)cc1 22535209 RQUXCRWPGWUTQL-UHFFFAOYSA-N 453.395 3.881 0 40 JHAB O=C(CN1CCN(CC(=O)NC2CCCCCC2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22781826 GUNUILPGRKOZLW-UHFFFAOYSA-N 474.955 3.754 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)CN3CCN(CC(=O)N4CCCCCC4)CC3)c2C)cc1 22788255 JSOAJOUVNLVRHL-UHFFFAOYSA-N 494.680 3.559 0 40 JHAB COc1ccc(OCCN2CCN(CC(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)CC2)cc1 22788289 WVFSFBTWPSZXAY-UHFFFAOYSA-N 491.617 3.935 0 40 JHAB CNC(=O)c1ccc(CN(CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)Cc2ccco2)cc1 23186197 PNZWOWLAVLDRPL-HHHXNRCGSA-N 491.588 3.926 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24207686 DUJABTKLTFCITR-UHFFFAOYSA-N 491.514 3.762 0 40 JHAB CN(CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)S(=O)(=O)c1cccs1 24592136 GMTJFPKOYHHFIO-UHFFFAOYSA-N 451.639 3.932 0 40 JHAB COc1cccc(-c2nc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cs2)c1OC 24758042 QBMBXLSNSBLWKE-UHFFFAOYSA-N 450.520 3.877 0 40 JHAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1 24761278 CBYRYOBHAIFHQG-JOCHJYFZSA-N 491.548 3.565 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c1 26105729 IZYHPZSNMZSBHP-UHFFFAOYSA-N 457.907 3.638 0 40 JHAB O[C@H](COc1c(F)cc(Br)cc1F)CN1CCN(Cc2ccc(Cl)cc2)CC1 26919810 FAUWJJNCQIHFQX-KRWDZBQOSA-N 475.761 3.938 0 40 JHAB Cc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2F)o1 27582891 IDWTWJNMQUUKNS-UHFFFAOYSA-N 484.509 3.973 0 40 JHAB COc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2)cc1 27662702 QKMVYZXDXSFPTA-UHFFFAOYSA-N 492.557 3.941 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)cc2)CC1 27969931 OEQXQKGJEOSCNI-UHFFFAOYSA-N 455.356 3.665 0 40 JHAB O=C1CCC(=O)N1Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1 28254906 UXHICCMREDMRGA-UHFFFAOYSA-N 457.733 3.552 0 40 JHAB O=C(COc1ccccc1C(=O)N1CCOCC1)Nc1ccc(Br)cc1Cl 32883593 VGEOXCKBSFUYFH-UHFFFAOYSA-N 453.720 3.592 0 40 JHAB COc1ccc(Cl)c2c(=O)c3c([nH]c12)CCN(CC(=O)NCc1ccc(SC)cc1)C3 33278737 NNHQJHOQTJGZHZ-UHFFFAOYSA-N 457.983 3.587 0 40 JHAB CCc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 33301221 AOGDKYYHHBKXLU-UHFFFAOYSA-N 458.453 3.553 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(Cl)cc1F 34867531 XBIKQQFHZUNXTI-UHFFFAOYSA-N 461.946 3.577 0 40 JHAB CCc1cccc(C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 34898204 IIBJSIPTSPRMJI-UHFFFAOYSA-N 469.529 3.521 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)cc1)N1CCCC1 36398219 RYHLZGZHZMGGOH-UHFFFAOYSA-N 492.022 3.915 0 40 JHAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)c(Br)cc1OCc1ccc(Cl)cc1 38202998 DLAOBLXYKWSQSK-OAHLLOKOSA-N 463.719 3.866 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1 44847108 YVWQUZRQLFZGGV-UHFFFAOYSA-N 478.549 3.908 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3ccc(F)cc3)c(=O)c21 64817376 HAEDGQZVKNEVHN-UHFFFAOYSA-N 469.517 3.979 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(SC)c2)c1=O 67205529 IVCSFZBMYZMKDG-UHFFFAOYSA-N 467.572 3.642 0 40 JHAB COc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)c1 67262279 LRFOMJKMQOZYRK-UHFFFAOYSA-N 485.588 3.527 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287073 LGBNIPAMPQGLJP-DEOSSOPVSA-N 480.634 3.710 0 40 JHAB CCN1C(=O)[C@@H](NC(=O)C(=O)NC(c2ccccc2)c2ccccc2)c2cc(Br)ccc21 101440831 PBLVASKDVHEMBY-QFIPXVFZSA-N 492.373 3.879 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1ccc(OC)c(OC)c1 103828781 RLDQJZYCZVQNFF-QFIPXVFZSA-N 469.563 3.913 0 40 JHAB CC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 142306398 GIMHNPLCMDJBSP-UHFFFAOYSA-N 480.540 3.736 0 40 JHAB CCC[C@H](C)NS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1 217659433 GCVZYAINRHMAQA-HNNXBMFYSA-N 450.557 3.524 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222928957 KMMLNMHSOBCEDC-VWLOTQADSA-N 493.629 3.744 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223257093 STERVADAYCATIP-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB COc1cc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc(OC)c1OC 223866297 HLKNVHQKTLIIIA-ZHZULCJRSA-N 450.491 3.701 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 223873993 ATNCPDARAKYNRU-UHFFFAOYSA-N 456.967 3.738 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224328505 NSVOWIHCCZVOAM-NRFANRHFSA-N 494.057 3.666 0 40 JHAB COC(=O)c1ccc(OC)c(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 224872254 PACGALTWYHJLAT-UHFFFAOYSA-N 468.959 3.629 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225471359 VCHFLUZRBJSHTE-HXUWFJFHSA-N 473.639 3.518 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)C2CCCCC2)cc1OC 226013533 POWBVHQGNANAGF-UHFFFAOYSA-N 464.559 3.829 0 40 JHAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)c1 257306265 STNKCARFPODBLL-HSZRJFAPSA-N 469.549 3.897 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCC[C@H](C)C2)n1 260732744 APBKZQJJQUPJKX-SFHVURJKSA-N 454.644 3.599 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 408671966 YNCPAMHJMZKDGD-SFHVURJKSA-N 470.497 3.708 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1ccc(C)cc1 408823805 GIGJNUDDVLEDML-VLOXRPPESA-N 482.989 3.769 0 40 JHAB COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C1=O 409214259 RUUMGCXVRXWVHA-DEDYPNTBSA-N 456.520 3.704 0 40 JHAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OC)c(OC)c2)C1=O 409216962 MRRMYHGBDQOWCZ-NTEUORMPSA-N 458.330 3.846 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409240412 PMTZCZYOESDRQZ-HYARGMPZSA-N 475.476 3.945 0 40 JHAB Cc1cc(Nc2ncc(-c3ccccc3)s2)nc(C2CCN(C(=O)CN3CCOCC3)CC2)n1 585263374 XMUYWWDWPCSMLG-UHFFFAOYSA-N 478.622 3.690 0 40 JHAB Cc1cccc(OC[C@]2(O)COCCN(Cc3cccc(OCCn4nc(C)cc4C)c3)C2)c1 585272770 OQARZJDUPWDJMH-HHHXNRCGSA-N 465.594 3.530 0 40 JHAB CCOc1ccc([C@@H](CNC(=O)Cc2nc3ncccn3n2)c2c[nH]c3ccccc23)cc1OC 643127101 SGGGHPQVBPGFFX-LJQANCHMSA-N 470.533 3.504 0 40 JHAB O=S(=O)(Nc1ccccc1Br)c1ccc(F)c(S(=O)(=O)C(F)(F)F)c1 1188758808 XNRZILZEQLOMHN-UHFFFAOYSA-N 462.240 3.683 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 1372957 JZCOCLAFKRFMNE-UHFFFAOYSA-N 490.564 3.975 0 40 JHAB CCOC(=O)c1cnc(Nc2nc(C)c(C(=O)OCC)s2)nc1CSc1nnc(C)s1 2442529 GNFGZIWUDZVSGJ-UHFFFAOYSA-N 480.597 3.791 0 40 JHAB O=C(COc1ccc(F)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2648729 VYPNQDGYEKHSOG-UHFFFAOYSA-N 462.930 3.544 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CC[C@H](C)C2 3292987 YPJNACNFZAZWSW-AWEZNQCLSA-N 455.536 3.581 0 40 JHAB CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O 4102066 OEGZNMVKMNFIJV-MHZLTWQESA-N 490.608 3.539 0 40 JHAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4ccccc4OC)c(=O)n2C3)cc1 4236426 GSOKRUOOZZOQCF-PKOBYXMFSA-N 488.544 3.769 0 40 JHAB biogenic,in-vitro Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c(=O)n(-c2ccccc2)n1C 6146521 HFKZCPXRZRRUSW-UHFFFAOYSA-N 498.511 3.816 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1I 8722848 BBLPBUVRSSZSQE-UHFFFAOYSA-N 467.332 3.556 0 40 JHAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 8831702 FRFCFVCROQNESS-UHFFFAOYSA-N 464.616 3.766 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(N4CCOCC4)nc3)[C@H]2c2cccs2)cc1 9052880 UUONIFOUNGIJMD-OFVILXPXSA-N 476.602 3.699 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1 9130114 DWGMDXRTPXXBGI-INIZCTEOSA-N 459.593 3.655 0 40 JHAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 9210373 PTYYGYVGYINSFO-QYUDBREXSA-N 456.329 3.733 0 40 JHAB COc1ccc(CCn2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1OC 9216321 PXCRVWQEFOFVNM-KRWDZBQOSA-N 476.533 3.762 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Br)cc2)s1 9251770 FRZMNALAULARFT-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB CCc1ccc(NC(=O)CSc2nc3cn(CC)nc3c(=O)n2Cc2ccc(OC)cc2)cc1 9299858 LYNFEJXOWOBNDM-UHFFFAOYSA-N 477.590 3.963 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc2)CC1 9368340 YSWCXFNUDOYGJS-XMMPIXPASA-N 464.610 3.765 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12 9381491 UQFDSTUSKRYNFI-UHFFFAOYSA-N 481.461 3.744 0 40 JHAB Cc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)n2)cc1 9426388 XUHKLZOEMSVWQA-QFIPXVFZSA-N 476.558 3.668 0 40 JHAB CCc1ccc(-c2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)s2)cc1 9588105 JIVVQOJGIUCHIL-UHFFFAOYSA-N 473.595 3.967 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9596096 MTMTVKKPGFIPSB-BZQUYTCOSA-N 451.523 3.565 0 40 JHAB COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)C)cc2)cc(OC)c1OC 9633564 QLKDXZDKZRFYAE-PKTZIBPZSA-N 492.576 3.760 0 40 JHAB O=C(c1cccc2ccccc12)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849788 YWMWCZCMXYJRGV-UHFFFAOYSA-N 469.936 3.980 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9868556 QPIOIQQVADFGKN-OAQYLSRUSA-N 456.564 3.610 0 40 JHAB CCOC(=O)c1sc2ncnc(NCc3ccc(S(=O)(=O)N(CC)CC)s3)c2c1C 9910221 UJRGEMDWQRHMNB-UHFFFAOYSA-N 468.626 3.881 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)CC1 9967203 IZBDUGWKBSTWDI-UHFFFAOYSA-N 466.607 3.502 0 40 JHAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)CC1 10220119 DHBVYHKDUWJKQO-ZHACJKMWSA-N 451.611 3.580 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2cc(C)ccc2OC)c1 10299974 JTEQWHNRQKITHI-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB COc1cc(-c2cc(C(=O)OCC(=O)N3CCCC3)c3ccccc3n2)cc(OC)c1OC 12499639 CYLMOMJRUQYXGA-UHFFFAOYSA-N 450.491 3.707 0 40 JHAB CN(CCCNC(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 12539159 PANPKPXCJIXXHT-LJQANCHMSA-N 471.652 3.920 0 40 JHAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccc(Cl)c1 12543885 SPVSWZKOVOOWLE-OAHLLOKOSA-N 454.017 3.879 0 40 JHAB Cn1ccnc1[C@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2)c1ccc(Cl)cc1 12559051 LTQXODHUFBUSTF-HSZRJFAPSA-N 487.025 3.527 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1 12763785 IVRQJERWSNFPQC-XMMPIXPASA-N 457.574 3.775 0 40 JHAB O=C(C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1 12944151 MRPHNGCOCIAZRF-FQEVSTJZSA-N 455.923 3.885 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501501 SWRQXSCLHMDQTM-HOFKKMOUSA-N 492.620 3.916 0 40 JHAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1 14251302 MJEFXXZZYLHNIU-UHFFFAOYSA-N 479.558 3.984 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1C 14412463 WZDSRCKTWASYBZ-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)o1 16194020 SEBYAFBQBSAFMY-INIZCTEOSA-N 474.473 3.947 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 16973974 GYNYYLDYGGFGQD-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB COc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(OC)cc4OC)oc3C)c2C)cc1 16991764 DBFSMXHGQLWILY-UHFFFAOYSA-N 464.478 3.922 0 40 JHAB CCCc1ccc([C@H](NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1 18091076 XITZEHSLQOWHPJ-AREMUKBSSA-N 488.650 3.725 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1csc(-c3ccc(C)cc3)n1)CC2 19354233 QUDLCHDSAGYDIK-UHFFFAOYSA-N 452.532 3.877 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 19822647 DPYMYTVVJYKHMI-NRFANRHFSA-N 478.662 3.997 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)c(C)c1 20004989 VDGTYSDCVPWRCE-HSZRJFAPSA-N 454.567 3.957 0 40 JHAB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cccc(I)c1 20437950 BWJOCBXVUMLIMB-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 20460850 IIJZRNZCJOYCJM-UHFFFAOYSA-N 456.520 3.694 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1Cl 20485832 LSJZUQDTNODLFI-UHFFFAOYSA-N 491.013 3.705 0 40 JHAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503623 IDXFVAQOIAVHRR-JTHBVZDNSA-N 490.648 3.809 0 40 JHAB biogenic,in-vitro CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H](c2ccccc2)N2Cc3ccccc3C2=O)c1 20744837 WEOLFPXAIWCHDD-QFIPXVFZSA-N 450.516 3.522 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 20900678 PNVYUKQPJMJBQY-LJQANCHMSA-N 481.412 3.744 0 40 JHAB CCS(=O)(=O)c1ccc(NC(=O)c2cc(C)c(C)c(S(=O)(=O)N3CCC(C)CC3)c2)cc1 21694357 SBQVWNNFPDIANW-UHFFFAOYSA-N 478.636 3.770 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786351 QBFFBJRPSDEDPO-FQEVSTJZSA-N 454.548 3.797 0 40 JHAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 22286979 WUXKAPQPPFCUPH-JOCHJYFZSA-N 479.955 3.596 0 40 JHAB Oc1nc(NCCN2CCN(Cc3ccccc3)CC2)nnc1Cc1ccc(Cl)c(Cl)c1 22785618 WDBORANFTDCCDA-UHFFFAOYSA-N 473.408 3.705 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 22851663 DUHKHWLUTRBZMA-DEOSSOPVSA-N 479.602 3.566 0 40 JHAB CN(C)C(=O)[C@H]1CN(C(=O)c2cc(C3CC3)nc3c2nc2n3CCCCC2)c2ccccc2O1 23056184 GALOQHANODOPCH-OAQYLSRUSA-N 459.550 3.531 0 40 JHAB O=C(N[C@H](CC(=O)N1CCN(CCOc2ccccc2)CC1)c1ccccc1)c1ccccc1 23787361 CGZMCPRPBNWWGK-AREMUKBSSA-N 457.574 3.771 0 40 JHAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)sc2C)cc1 24773625 WBXUBXFSVHTHDG-UHFFFAOYSA-N 486.600 3.991 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)N(C)C)n2-c1ccc(OC)cc1 26490504 HJPWGDHZCCGRGO-MRXNPFEDSA-N 490.651 3.633 0 40 JHAB C[C@H]1CCc2ccccc2N1C(=O)CN1CCCN(CC(=O)N2c3ccccc3CC[C@H]2C)CC1 29116263 AWECNACJWHWHQM-ZRZAMGCNSA-N 474.649 3.730 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 30868154 LRFVWNDGCHCBBN-UHFFFAOYSA-N 494.978 3.869 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)cc2Cl)CC1 32126782 QKCNQTMTXFCCEM-UHFFFAOYSA-N 488.997 3.500 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccccc3Cn3cccn3)CCCC2)c1 32467251 CISSFTCAUKLHIX-UHFFFAOYSA-N 451.592 3.951 0 40 JHAB Cc1nc2c(C(=O)N3CCC[C@H](C)C3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616437 QJGALCKFJRRNAY-LPHOPBHVSA-N 452.580 3.638 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)cc1 32899760 KEGAEAHPSNRDEX-SQJMNOBHSA-N 453.514 3.745 0 40 JHAB Cc1cc(NC(=O)CNc2c(C)cccc2C(=O)N2CCC(O)CC2)ccc1Br 32927147 BAIYVFDTNFEIBS-UHFFFAOYSA-N 460.372 3.713 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1 33736149 MFRAODDGFCWKKB-UHFFFAOYSA-N 485.375 3.945 0 40 JHAB CCOc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 41077438 HKVWCEYIESTUIH-UHFFFAOYSA-N 496.618 3.628 0 40 JHAB COc1cc(NC(=O)[C@H](C)Sc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccn23)cc(OC)c1 46047515 ZQYPMNCZHRMNBE-INIZCTEOSA-N 479.562 3.634 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(N3CCN(c4ccccc4F)CC3)nc2c1 49006470 HFKMTRAZPLLOHF-UHFFFAOYSA-N 490.510 3.836 0 40 JHAB COc1ccccc1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 57504610 ZALQPYFLGBMGBM-UHFFFAOYSA-N 465.487 3.506 0 40 JHAB C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 58157433 ODMUHLLGFBKAMT-WOJBJXKFSA-N 473.568 3.544 0 40 JHAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1-n1cnnn1 58744898 NAKYOWWVZSSFKM-NRFANRHFSA-N 460.925 3.604 0 40 JHAB CCn1c(CN(Cc2ccccc2)Cc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 62271369 LRNANBJWJFYBST-UHFFFAOYSA-N 494.617 3.873 0 40 JHAB c1ccc(N2CCN(Cc3cc(CC4(NCc5cnc6ccccc6c5)COC4)no3)CC2)cc1 67898439 XZYQEWIVOYEIKZ-UHFFFAOYSA-N 469.589 3.646 0 40 JHAB biogenic,in-vitro NC(=O)Cc1ccc(OCC(=O)NC2(Cc3ccc(Br)cc3)CCCCC2)cc1 84397783 UOYYSPNNQXDJME-UHFFFAOYSA-N 459.384 3.918 0 40 JHAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)S1 96116883 HQMRELZIVKVIBH-DJJJIMSYSA-N 468.535 3.763 0 40 JHAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 102845460 HXUKEERLRLKYTD-ZRZAMGCNSA-N 451.517 3.581 0 40 JHAB O=C(N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 103411210 PJKAXXALRINALL-RDNZODCXSA-N 463.043 3.586 0 40 JHAB O=C(Nc1nccs1)[C@@H]1CCCN(C(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)C1 107341310 KBCBAKAGIIYPES-JKSUJKDBSA-N 492.443 3.792 0 40 JHAB COc1ccccc1[C@H](CNC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCCCC1 107492245 JPLXCIWZSUYHRD-WMIMKTLMSA-N 481.637 3.704 0 40 JHAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 113948935 IEAYBHQLKFZXAS-UHFFFAOYSA-N 450.988 3.597 0 40 JHAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1 139084005 XPTCASQGILNLQU-ZYHUDNBSSA-N 483.878 3.743 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O 205706342 WTCZVAMUSJOAPS-NYYWCZLTSA-N 479.146 3.905 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218226165 FTXQRAHHTQKYIP-MOPGFXCFSA-N 495.391 3.810 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 222731825 LNQJYCXOZCWACV-UHFFFAOYSA-N 467.994 3.683 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223225556 IIGMXYFECMBBGP-JOCHJYFZSA-N 491.629 3.542 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 223974950 CCBJHJRMBHXYFS-HNNXBMFYSA-N 451.336 3.911 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224370287 JROWZXGXMQPHTC-QHCPKHFHSA-N 499.608 3.688 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCO2 224958605 BVGZBLIYFKJCDW-UHFFFAOYSA-N 459.568 3.591 0 40 JHAB CCc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 224964002 IOEQNIKBLWMTKU-UHFFFAOYSA-N 462.622 3.798 0 40 JHAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1 225175938 ARPRYVLUMXPPRV-JLPGSUDCSA-N 457.530 3.798 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(C)cc2)cc1OC 225297120 CFLVXMQRYLEDHQ-PGMHBOJBSA-N 450.491 3.571 0 40 JHAB COc1cc(CNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc(OC)c1OC 225400685 WXNYTTWKFKWENS-UHFFFAOYSA-N 485.002 3.537 0 40 JHAB Cc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1C 225431119 INOSYCCPFHVAFW-AWEZNQCLSA-N 480.999 3.806 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 225483586 LSNGSKRWKINAFW-UHFFFAOYSA-N 488.997 3.758 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225508435 YRTPEMORYQOUAW-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(C)cc2)cc1 225549190 BOOIQKUEMCCIBX-UHFFFAOYSA-N 478.621 3.801 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225660637 VEMJBGSKLWQQTP-WZONZLPQSA-N 481.568 3.924 0 40 JHAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(c2ccccc2F)CC1 225820359 PPBRUBJDUAMFSG-UHFFFAOYSA-N 459.319 3.920 0 40 JHAB Cc1cc(N(C)C)nc([C@]2(C)CCCN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)n1 257252364 JUOITPSKVPEURD-AREMUKBSSA-N 467.633 3.825 0 40 JHAB CN(C[C@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1 257295805 QZYMGXJANATBAI-HSZRJFAPSA-N 484.482 3.628 0 40 JHAB O=C(Cc1ccc(F)cc1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257316507 VFXBPHALJURXHQ-UHFFFAOYSA-N 488.987 3.958 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)c1 257316584 VGEKWVJPAIPFPC-HXUWFJFHSA-N 460.534 3.849 0 40 JHAB Cc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cn1 257338523 YXURQNZTNCXXOC-UHFFFAOYSA-N 485.028 3.509 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260975833 NHZMTVROXVPFCX-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408588615 DKQRKALCHYYWFE-UHFFFAOYSA-N 452.960 3.977 0 40 JHAB COC[C@@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408619133 MIHBDNWDPCDAMA-LJQANCHMSA-N 468.575 3.855 0 40 JHAB O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)c1ccccc1 408655786 LPVOEZQYQLPBCV-SCAKWATOSA-N 463.320 3.925 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(OC)ccc3OC)c(C)c2)cc1 408674903 MAUNPCUKNYMVNF-UHFFFAOYSA-N 486.546 3.839 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 408675387 IBQNEAWGTOITFC-UHFFFAOYSA-N 472.494 3.739 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 408701084 RAVIGYJTSUJTDD-UHFFFAOYSA-N 474.579 3.629 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(Br)s3)c2=O)=N1 409042234 BZVNCKPMMJISSV-VHUCWBOISA-N 489.416 3.622 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)C1=O 409166066 COXKZLULEXKHMG-MHWRWJLKSA-N 478.286 3.791 0 40 JHAB COCCCN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 409254068 WKRJULICRNRPNC-YRNVUSSQSA-N 451.136 3.990 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 409325721 ADBLUCNSZIZWOG-UHFFFAOYSA-N 495.601 3.514 0 40 JHAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCc2c([nH]c3ccccc23)C1 604419205 LODIDQFUYDCTLY-SANMLTNESA-N 462.509 3.868 0 40 JHAB biogenic CC(C)[C@@H](CO)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C(C)C)CCOCCO2 643579907 KMZNFCDRBNCCBG-RUZDIDTESA-N 454.611 3.644 0 40 JHAB O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056226745 YXFFXTYQKDRHDC-RBBKRZOGSA-N 470.438 3.660 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)cc2c1 927732 SDRJSHBGVSDUOL-UHFFFAOYSA-N 462.529 3.980 0 40 JHAB O=C(C1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1)N1CCOCC1 1459866 YLAZABSTCCGDOL-UHFFFAOYSA-N 451.954 3.924 0 40 JHAB O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(Cl)c(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 1694053 JLZYNCFEAOBCAX-UHFFFAOYSA-N 486.963 3.544 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)cc1 2622455 DSERCNONIATYKB-UHFFFAOYSA-N 452.989 3.978 0 40 JHAB O=C1CCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3 3425988 ZEIWKHSTOGWRMK-UHFFFAOYSA-N 453.589 3.957 0 40 JHAB COc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1 4014016 VHSVVBYZUFKCOP-UHFFFAOYSA-N 495.054 3.862 0 40 JHAB O=C1C(Cl)=C(Nc2cccc(I)c2)C(=O)N1Cc1ccc(F)cc1 6161576 IAQBYLIBXFJITB-UHFFFAOYSA-N 456.642 3.862 0 40 JHAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)cc1C 8595354 ULRCVCZJIMAXGN-HHHXNRCGSA-N 471.582 3.899 0 40 JHAB COc1ccc([C@H]2[C@@H](C(=O)OCC(=O)NC(C)(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC 8670726 QSGBUTLVYIZKDF-CPJSRVTESA-N 482.577 3.954 0 40 JHAB Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c(=O)n(-c2ccccc2)n1C 9124734 DQLPWUBSQWOCLU-UHFFFAOYSA-N 477.590 3.581 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1CCc1ccccc1 9155650 GRFKRDVRDUGUFN-MHZLTWQESA-N 473.529 3.726 0 40 JHAB COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)c(OC)c1 9206493 JAVGUHOEHSLHEC-UHFFFAOYSA-N 465.890 3.513 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)N1CCOCC1 9233223 QUXZYTXBPAXYLV-GZTJUZNOSA-N 466.437 3.861 0 40 JHAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)NC[C@@H]1COc2ccccc2O1 9254364 MQSHHJZAUFSTAX-MRXNPFEDSA-N 467.934 3.735 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 9283701 LRCYXFOKPJMIFW-UHFFFAOYSA-N 464.861 3.945 0 40 JHAB Cc1cc(NC(=O)COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)no1 9284163 SLWMQHRZCRJHNV-UHFFFAOYSA-N 467.482 3.644 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303398 JGWLWQASDXFBSS-CYBMUJFWSA-N 462.576 3.811 0 40 JHAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(C(C)=O)CC2)c(OC)c1 9374714 QIPKJUBPQVLRNW-NRFANRHFSA-N 451.523 3.595 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)cc2)cc1 9467978 YIMJMGXMEVIGFD-KRWDZBQOSA-N 489.557 3.762 0 40 JHAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9501433 SMTJTMHKYPPMQX-KRWDZBQOSA-N 457.943 3.543 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2=O)cc1 9510090 SSSZKXDYOWJFFI-LJQANCHMSA-N 463.559 3.812 0 40 JHAB COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)cc1 9519918 PEOJTHSFZLLDDR-UHFFFAOYSA-N 485.606 3.708 0 40 JHAB Cc1sc2ncn(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)c(=O)c2c1-c1ccccc1 9547334 JGCAMOIBTPMVLD-UHFFFAOYSA-N 462.487 3.510 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(F)ccc3C)C2=O)cc1 9613610 UNSZUVFUTJNZRH-UHFFFAOYSA-N 477.492 3.585 0 40 JHAB O=C(N[C@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9683551 FIGJIEYRAPRVSI-FQEVSTJZSA-N 488.631 3.602 0 40 JHAB CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 9699096 RCTFDNVUIRENFE-UHFFFAOYSA-N 454.498 3.924 0 40 JHAB COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 9705026 YXEJCYKYBRBUOH-LZYBPNLTSA-N 453.804 3.899 0 40 JHAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 9725861 ISQGACBHSYXHAP-XXBNENTESA-N 477.634 3.837 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 9783758 XTMVQOUQIRXGGY-UHFFFAOYSA-N 470.573 3.906 0 40 JHAB COC(=O)c1sc(S(=O)(=O)Nc2ccc3c(c2)nc2n3CCCCC2)c(C(=O)OC)c1C 9794120 DKBZMKLLKNCPDX-UHFFFAOYSA-N 477.564 3.507 0 40 JHAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc(Br)c1OCC(=O)N(C)C 9868890 SHWGMSHJYBWAJS-NRFANRHFSA-N 474.355 3.654 0 40 JHAB CCCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1OCC 9877134 NWWDNOOKZLLWOX-UHFFFAOYSA-N 475.563 3.626 0 40 JHAB CCc1ccc(NC(=O)CSC(Nc2ccc(CC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973896 NHYTXTHCLVVVNF-UHFFFAOYSA-N 480.590 3.857 0 40 JHAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(I)cc2)CC1 10010378 YPXGUSMBEZNPCM-UHFFFAOYSA-N 483.737 3.865 0 40 JHAB COc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O 10130178 YJQVPSNCRZSAEN-XZOQPEGZSA-N 491.496 3.786 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccc(Cl)c(Cl)c1 10281102 BUQSSXOFYKHRJB-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11073402 VLORIDSYHVCFGX-VWLOTQADSA-N 495.601 3.558 0 40 JHAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11608720 XQEPKOXGHRUHNR-KXDMBUCYSA-N 467.429 3.687 0 40 JHAB C[C@@H](OC(=O)c1cc(Cl)c(Cl)[nH]1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 11810496 QBCKGGIWGAABET-SSDOTTSWSA-N 450.200 3.871 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)cc2)C1 12696697 VBSNUVARJZCZFI-CALCHBBNSA-N 478.014 3.765 0 40 JHAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 12705771 GERMMSYTAGUKKQ-QFIPXVFZSA-N 491.617 3.575 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c3ccccc3n2)o1 12727558 IHCAKETZADRUEB-AREMUKBSSA-N 483.524 3.928 0 40 JHAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 12764120 GYTPTTPMMLJZOC-UHFFFAOYSA-N 457.455 3.876 0 40 JHAB CNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12797068 VEYGDWNVIBCGHP-LBPRGKRZSA-N 474.633 3.730 0 40 JHAB COc1cc(OC)c(OC)cc1CNC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12975971 APFQYVTZMRMGFR-UHFFFAOYSA-N 489.590 3.893 0 40 JHAB COc1ccc(C(=O)NCc2ccccc2Cn2cccn2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 12992398 JOXYQLLGQMKEDP-BGYRXZFFSA-N 496.633 3.537 0 40 JHAB CCCCN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 13073581 CDNLQBBIBMRDFV-UHFFFAOYSA-N 468.529 3.694 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13506734 JKKZGQQCVZNYRB-QHCPKHFHSA-N 481.574 3.913 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13507195 ILSVFKNOGFQVSB-RUZDIDTESA-N 474.561 3.800 0 40 JHAB Cc1cccc(N(Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)S(C)(=O)=O)c1 13678687 IDWCBFUQQPQDQA-UHFFFAOYSA-N 463.603 3.924 0 40 JHAB CCOC(=O)c1sc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(C(=O)OCC)c1C 13828122 ZWBJRFBWDUNWIS-UHFFFAOYSA-N 475.636 3.925 0 40 JHAB Cc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)o1 14075225 RNDNWSCQXWBTMI-UHFFFAOYSA-N 453.992 3.877 0 40 JHAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(F)cc1 14111470 UNBMNFBWJKOVCC-HOCLYGCPSA-N 469.376 3.866 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1 14129449 VWDJGOIXTXEQSF-HSZRJFAPSA-N 498.543 3.744 0 40 JHAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1nc2ccc(F)cc2s1 14142427 JYAQNJAVSOJCFS-UHFFFAOYSA-N 460.490 3.870 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 14951449 XAXXNDDUTFLZKF-FOOJEKODSA-N 492.597 3.596 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)c(C)c1C 15484656 XLDGDVNTWFHOCE-UHFFFAOYSA-N 489.041 3.625 0 40 JHAB O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15972771 GNBHYJDWZQHKOE-UHFFFAOYSA-N 476.524 3.840 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008330 FPDNHLKROIDSOA-VGSWGCGISA-N 456.539 3.601 0 40 JHAB CN(C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)C1CCCC1 22532490 JQFZGYTUDOVKIJ-UHFFFAOYSA-N 498.386 3.888 0 40 JHAB CCOc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(=O)N3C[C@H](C)O[C@H](C)C3)n2)cc1 23113437 LTHANBSYBSDEEA-HDICACEKSA-N 478.549 3.956 0 40 JHAB COc1cccc(N2CCN(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)CC2)c1 23937062 XLTHAFVGUUJNKS-UHFFFAOYSA-N 484.600 3.551 0 40 JHAB CC(C)(C)NC(=O)CN1CCCN(Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)CC1 29196779 LSQHQZHMRLODIX-UHFFFAOYSA-N 488.057 3.727 0 40 JHAB Cc1c([C@H](C)NC(=O)Cn2ncc3ccccc3c2=O)cnn1-c1cccc(C(F)(F)F)c1 30785930 FOUPCAILYOFJDR-AWEZNQCLSA-N 455.440 3.787 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)C2CCN(C(=O)N(C)C)CC2)ccc1Cl 32913039 BWNCDAUSFDTWKB-UHFFFAOYSA-N 493.029 3.887 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O 33039630 XDJMZKLAFQBAPB-UHFFFAOYSA-N 490.994 3.983 0 40 JHAB C[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCC(F)(F)F 34015270 VICSLOHTZDWOFF-QGZVFWFLSA-N 493.526 3.663 0 40 JHAB in-vitro CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)c1 40150634 MYXCPKKJAUYNBU-IYBDPMFKSA-N 494.013 3.528 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3cnc4c(c3)c(C)nn4C)cc2)c1 48234831 NIYSHVGETHZYLU-UHFFFAOYSA-N 450.520 3.914 0 40 JHAB CCn1c(SCc2ccc(OCc3ccncc3)cc2)nc2cc(S(N)(=O)=O)ccc21 48304312 RXDUTNHZRJFLCH-UHFFFAOYSA-N 454.577 3.970 0 40 JHAB CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 57316130 PMPHGVUABLLZCT-UHFFFAOYSA-N 473.639 3.862 0 40 JHAB CN(C)CCOc1ccc(CNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc1 58167165 FUJNCUNNUBVKNH-UHFFFAOYSA-N 453.562 3.930 0 40 JHAB C[C@H]1CN(c2ccc(NC(=O)NCCS(=O)(=O)c3ccc(Cl)cc3)cc2F)C[C@H](C)O1 58182496 MDIWCNOKFIBPDO-GJZGRUSLSA-N 469.966 3.688 0 40 JHAB CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H]1CC(O)=NC1=O 64219232 AYROAHKCSCARGF-LEWJYISDSA-N 450.491 3.738 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O 67217951 BOABJKPXWDKWQL-UHFFFAOYSA-N 475.448 3.880 0 40 JHAB CCN(CC)c1ccc(NC(=O)Cn2c(=O)/c(=C/c3ccsc3)s/c2=C\C(=O)C(C)(C)C)cc1 95926569 QSUNWNPWJRWJSE-WBWJRUQASA-N 497.686 3.681 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCC(c3noc4cc(F)ccc34)CC1)C=C2 96232295 WVGCYWRVGIJKOG-UHFFFAOYSA-N 479.508 3.746 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC)cc1 100821078 PHZSDJJWVBCALI-FCQUAONHSA-N 461.609 3.893 0 40 JHAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 107537622 NQMIKVFPDMLGBB-UHFFFAOYSA-N 494.356 3.911 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1cc(Cl)ccc1OC 138987798 GZCHEBHHBOGZLT-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 222641260 TZWVDSQMLOEMLS-LJQANCHMSA-N 468.575 3.772 0 40 JHAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222773717 BSOMLJKYSZHVIK-AWEZNQCLSA-N 451.350 3.861 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223043765 IFKPPVLFLSBGIL-RTBURBONSA-N 494.057 3.746 0 40 JHAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223194058 QNQULEMFQHFUFZ-FTJBHMTQSA-N 490.677 3.633 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 223461250 BFDKNGWOGLPRHR-IBGZPJMESA-N 456.583 3.979 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccccc2F)cc1 223592405 YTXXYCFOYZXSAC-UHFFFAOYSA-N 460.502 3.664 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223603771 DFLARIWDRIMRCH-SANMLTNESA-N 488.565 3.991 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223716520 CRHFNPCZWOAZQH-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 224627831 DUILYDWNAIAZPJ-SFHVURJKSA-N 494.057 3.610 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 224643777 PIWYUIUKKOGXDR-XMMPIXPASA-N 495.601 3.809 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCCNc1cc(C)nc2ccccc12 225230317 ZJTBWWCLQNEESL-UHFFFAOYSA-N 499.662 3.735 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Cl 225487705 WLEHANPVDPPZEI-UHFFFAOYSA-N 468.934 3.695 0 40 JHAB CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC(C)C)n2)CC1 225888650 YTWLMIWGAWJNAA-UHFFFAOYSA-N 453.660 3.734 0 40 JHAB CN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1ccc2ccccc2c1 226043125 WKYMDTDDFFUGBU-UHFFFAOYSA-N 459.365 3.812 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccccc3)ccc21 257202314 ALGFSHDHYLQUMJ-VXKWHMMOSA-N 476.577 3.599 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@@H](Cc3cccc4ncccc34)C2)n1 257294626 QUZGXLJEBOZMND-IBGZPJMESA-N 469.545 3.552 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 261050260 ZYRBLZKNCOAHQE-VXKWHMMOSA-N 487.666 3.873 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)c1 408647758 XKLNUACPLJGWID-COPCDDAFSA-N 458.514 3.718 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(OC(=O)c2ccco2)cc1 408649866 LQIHQVYAMVMCHX-INIZCTEOSA-N 467.861 3.931 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)CC1=O 408668132 QWTZHLGWIBKHPL-MBZGVPAESA-N 496.563 3.819 0 40 JHAB O=C(c1cc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2s1)N1CCOCC1 408712981 FATDLFKMCXKLRA-UHFFFAOYSA-N 481.393 3.937 0 40 JHAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)c(O)cc3O)S2)cc1 408786225 HIIDCJOIEVDFDK-CTJNPYBDSA-N 468.316 3.864 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 409143861 NTDFWEHZQXUTMN-KRWDZBQOSA-N 470.547 3.761 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2CC)cc1 409172301 BXZUZYINAKOMTQ-RBUKOAKNSA-N 495.649 3.914 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2C)cc1 409350290 XOIOHRBNIYDOOQ-UHFFFAOYSA-N 452.492 3.754 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409365482 XKTJQUVDKAQDGG-UHFFFAOYSA-N 482.566 3.739 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(F)c(F)c1)CC2 643581623 MJKBGNRNMDQOAT-QHCPKHFHSA-N 479.612 3.785 0 40 JHAB Cc1ccccc1C(=O)N1CCC2(CC1)[C@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549167230 MPUPRYISYRKNBP-DEOSSOPVSA-N 459.590 3.850 0 40 JHAB Cc1ccc(NC(=O)CCc2ccc3c(c2)CN(C(C)C)CC(=O)NCCCCCO3)cn1 1848441823 DQUVEVQSPDCHOV-UHFFFAOYSA-N 452.599 3.851 0 40 JHAB Cc1ccc(C(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCOCC3)CC2)cc1 2037905398 ZLPPHFAGYXQEIH-UHFFFAOYSA-N 454.542 3.684 0 40 JHAB Cc1cccc(F)c1C(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 2055785634 SEIAMMLZJWVUHG-CUNXSJBXSA-N 459.521 3.567 0 40 JHAB CC(C)N(C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21)C(C)C 1340513 HYBXAZNCQUCBDX-UHFFFAOYSA-N 482.606 3.819 0 40 JHAB COc1cc2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1OC 1373627 ZCOMIHLLQNSTAG-UHFFFAOYSA-N 480.594 3.911 0 40 JHAB C[C@@](O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 1388626 YZNVTOSQXZXXHE-MRXNPFEDSA-N 466.275 3.631 0 40 JHAB CC(=O)N(C)c1ccc(OC[C@H](O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2697076 PQPWMVNMZBKOQN-XMMPIXPASA-N 482.602 3.921 0 40 JHAB CCn1nc(C)c(CN(C)C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c1C 2778564 ONSMHFUKTNOBHB-UHFFFAOYSA-N 450.303 3.855 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)CC1 3011571 PMIUJWBQZIITCQ-IEBWSBKVSA-N 495.502 3.903 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1ccccc1C(F)(F)F 3340179 RRPHXYCIVRBONO-SFHVURJKSA-N 460.408 3.821 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4cc(Cl)ccc4s3)C2)cc1 3656306 RPOHKFOHPIYOLY-UHFFFAOYSA-N 468.025 3.841 0 40 JHAB CC(C)C[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6190446 QFTKPXMCIMICMJ-QGZVFWFLSA-N 473.643 3.924 0 40 JHAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)cc(OC)c1OC 8606914 TZXVNKYWZJKZJB-HXUWFJFHSA-N 466.534 3.684 0 40 JHAB CC(C)OCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O 8753351 KHKIWBOJVFBSNT-UHFFFAOYSA-N 467.547 3.518 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccc(Br)cc2)o1 8758952 OUJROSNKUZRUTK-UHFFFAOYSA-N 479.331 3.827 0 40 JHAB O=C(Nc1nnc(-c2ccccc2I)s1)c1ccc2c(c1)OCO2 8766820 KCEOHPSXKZNNAY-UHFFFAOYSA-N 451.245 3.791 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1 8774656 YOUYFSYXBPFHPK-UHFFFAOYSA-N 478.954 3.803 0 40 JHAB CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCCOC)CCCC4)cc(=O)c2c1 8917628 WNYWVOXUNWXKSL-UHFFFAOYSA-N 454.548 3.924 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3SCc3cc(C)on3)CC2)cc1 9048660 UEMOLVANZJEFGB-UHFFFAOYSA-N 499.614 3.625 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cncn3-c3ccccc3)ccc2OC)cc1 9202186 LIUXQMWDCYJCOL-UHFFFAOYSA-N 478.530 3.943 0 40 JHAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccccc1O)OCC3 9253382 QZMMHQVEZKGUDO-XMMPIXPASA-N 459.546 3.828 0 40 JHAB COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1 9283753 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JHAB COC(=O)c1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1N1CCOCC1 9906142 QNQDSWHIIBBZLY-UHFFFAOYSA-N 463.328 3.642 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9950353 SXIBXVYPYPGTDA-UHFFFAOYSA-N 493.511 3.862 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(OC)ccc3OC)cc2)cc1 10078062 MEMZUPVGELUQNH-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1S(=O)(=O)N1CCc2ccccc21 11102199 NEPXIJCPKGIJGS-UHFFFAOYSA-N 478.496 3.909 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cccc(Br)c2)c2cccnc2)cc1 11907051 HSSYNWSXPLRJLI-HXUWFJFHSA-N 475.364 3.798 0 40 JHAB COc1ccc(NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cc1ccccc1 12042253 BNQSPAAAHPXFCP-UHFFFAOYSA-N 464.518 3.680 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1 12479521 UVMCAPAVGODNNL-JOCHJYFZSA-N 493.633 3.991 0 40 JHAB Cc1nc(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)n(C2CCCC2)c1C 12582460 FJHWMUMWXVZIHU-DEOSSOPVSA-N 469.611 3.682 0 40 JHAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 12709263 GYTHGXALUGEBSC-LJQANCHMSA-N 455.486 3.898 0 40 JHAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc2c(c1)OCO2 12772069 PGGWRBNCOVQKCN-CYBMUJFWSA-N 465.428 3.616 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N(Cc1ccco1)C1=CCCCC1 12850331 DXLHIFRSRSIJCH-UHFFFAOYSA-N 484.043 3.788 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028659 LLTKDZJEKXSWMH-WXVAWEFUSA-N 489.620 3.938 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC 13567277 PEMVMLWNRZGWKX-HNNXBMFYSA-N 453.520 3.562 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713921 NTFSTINJCOOQTE-NRFANRHFSA-N 483.556 3.907 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)c(Cl)c1 14154580 HBVBAWWNQCIGAQ-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB COc1ccc(C)cc1NC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 15614628 LJPWCNXRGNKSAM-UHFFFAOYSA-N 467.547 3.693 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc(C)c1C 16689825 ZVFCCHVSRKZXDW-UHFFFAOYSA-N 471.604 3.798 0 40 JHAB CCCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 16844289 NYLLLQUSMADEDN-UHFFFAOYSA-N 456.033 3.832 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 16846354 CLSUJGPLGCLHQD-UHFFFAOYSA-N 499.614 3.688 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 18244667 GLDBPLNOPJGIMV-YUXAGFNASA-N 458.514 3.718 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 19863140 YHUJTZGMPWPRCX-AWEZNQCLSA-N 473.339 3.908 0 40 JHAB O=C(c1ccc2c(O)nc3c(-c4cccc(F)c4)nnn3c2c1)N1CCN(c2ccccc2F)CC1 21867473 JIKKMGLCYLUJMV-UHFFFAOYSA-N 486.482 3.891 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)N[C@H](C)c1cccc(Br)c1)S(C)(=O)=O 22252401 SMDKXANODFBIQE-CYBMUJFWSA-N 485.400 3.743 0 40 JHAB O=C(Nc1nc2ccccc2s1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 22699272 GHXNYYDFUOEHJT-GOSISDBHSA-N 455.536 3.964 0 40 JHAB CCOC(=O)N1CCN(c2nc3ccccc3nc2S(=O)(=O)Cc2ccc(Cl)cc2)CC1 23125642 IWTWDOXZASRPAK-UHFFFAOYSA-N 474.970 3.536 0 40 JHAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC 23500959 VFLYLWYFELGSFR-MAUKXSAKSA-N 474.579 3.798 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)NCc1cccc(NC(=O)C(C)C)c1 24451295 WEJSCBIAFHWXTA-UHFFFAOYSA-N 455.374 3.921 0 40 JHAB COCCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nc2cc(Cl)ccc21 24991815 OCPNODKKQPGYRA-UHFFFAOYSA-N 489.041 3.651 0 40 JHAB CCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1OC 25423421 GTIRFWFKZHVGMX-SSZFMOIBSA-N 451.566 3.955 0 40 JHAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 27556318 RQQRPZANHKRQQE-AUUYWEPGSA-N 486.644 3.586 0 40 JHAB Cc1ccccc1CS(=O)(=O)c1nnc(NC(=O)COc2ccc(Br)cc2)s1 27664703 WFXXHOQIEOSHTL-UHFFFAOYSA-N 482.381 3.600 0 40 JHAB Cc1cccc(Cn2nccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c1 30526604 PDOUNUJJGQISCG-LJQANCHMSA-N 458.609 3.649 0 40 JHAB CC[C@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@H]1N1CCOCC1)OCO3 31861428 HLELSJUVHXKFBA-VVHBXYOFSA-N 457.523 3.650 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc(COc4ccccc4OC)n3C)sc2c1 32579375 PRJPBULZQZPNRN-UHFFFAOYSA-N 471.564 3.752 0 40 JHAB O=C1CC[C@@]2(C(=O)OCc3ccccc3Br)N1c1ccccc1C(=O)N2C1CC1 32741897 FJQSWCFJXSEREV-QFIPXVFZSA-N 455.308 3.634 0 40 JHAB Cc1nc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cc2)no1 32810232 ZXCCLNKHHDXGNR-IAGOWNOFSA-N 484.578 3.729 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1 32898911 YESQLCBOHVCWGK-IBGZPJMESA-N 484.618 3.999 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2ccccc2)c1 33516370 OYAIUDPFVYIXJW-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1C(F)(F)F 33740241 ZMACQEXYMGGGBT-JTQLQIEISA-N 451.264 3.773 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)CC1 35362507 GWTXKMNQUQEYTB-LJQANCHMSA-N 484.622 3.508 0 40 JHAB Cc1cc2nc(CSc3nnc(NC(=O)c4ccc(F)c(Cl)c4)s3)cc(=O)n2o1 35429486 ACKQXTZENYUGJX-UHFFFAOYSA-N 451.892 3.785 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCC4)c2c1 36611924 XXMLPWWVMRRCCO-UHFFFAOYSA-N 469.563 3.589 0 40 JHAB COC(=O)CCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCCCC(=O)OC)c1 40151633 CVVYJOGPMNRWMD-UHFFFAOYSA-N 464.563 3.705 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3cc(C)cc(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41156992 NGCGAUUASGWQEI-IBGZPJMESA-N 469.563 3.553 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1nc2ccccc2s1 57490634 NEVUVDRTPZBHLH-UHFFFAOYSA-N 452.492 3.601 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57607677 YYHZXOICUDHDKO-QFIPXVFZSA-N 458.566 3.513 0 40 JHAB CN(CC(=O)OCc1ncc(-c2ccc(F)cc2)o1)S(=O)(=O)c1ccc2ccccc2c1 62639939 GXGAHWWVOKMQJA-UHFFFAOYSA-N 454.479 3.998 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccccc2C)c(=O)c2sccc21 67217864 ZTVNKCRCMCTDFW-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB COC(=O)c1cc(Cl)ccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1Cc1ccco1 67236572 HPGONWSIVCDNTA-UHFFFAOYSA-N 486.937 3.845 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C)cc5)c(=O)n4ccn3n2)cc1 67290630 KVMVENGHSOVZCZ-UHFFFAOYSA-N 470.533 3.937 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(OC)c(OC)c2OC)c1 89481813 HQABZMCFYIVVGS-UHFFFAOYSA-N 472.519 3.774 0 40 JHAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 95116293 SDBWBUOEYBBTPG-UHFFFAOYSA-N 454.511 3.953 0 40 JHAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 95541001 VVECVGQEIHXGPZ-UHFFFAOYSA-N 497.521 3.791 0 40 JHAB COC(=O)[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 123286987 PVOZZAQMWMLSIJ-BHSYLYCPSA-N 464.599 3.653 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222875926 YGSITRDDJVPWOF-INIZCTEOSA-N 498.020 3.577 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 223145170 JMYNKFRYKBOFCT-UHFFFAOYSA-N 491.053 3.746 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccccc2F)cc1 223591159 XFSSTBBHFGQJKJ-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccccc2OC)cc1 223822170 GBZWNBHCBPTWBP-LJQANCHMSA-N 468.575 3.819 0 40 JHAB Cc1cc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)ccc1Br 224909712 MLIMQCHYYXFRBK-UHFFFAOYSA-N 466.401 3.762 0 40 JHAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225485570 UAEPZZOZJSJBCI-UHFFFAOYSA-N 450.601 3.584 0 40 JHAB O=C(NCc1ccccc1CN1CCOCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225589074 JYPBZWLAXJFTPR-UHFFFAOYSA-N 459.993 3.840 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225645539 INMKOJAOKARYOR-YESZJQIVSA-N 494.419 3.576 0 40 JHAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCOCC4)cc(C(F)(F)F)n3)CCOCC2)cc1 226002028 YAMGBNHYJDMHNT-UHFFFAOYSA-N 499.534 3.506 0 40 JHAB CCOC(=O)[C@]1(C)N[C@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 245230533 UEEXJQRKSQZHIF-BTKWVRSESA-N 450.535 3.591 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)C3(C)CCN(C(=O)Cc4ccc(F)cc4)CC3)CCN2C)cc1 257200855 AFCVJVHZDPBION-DEOSSOPVSA-N 467.585 3.521 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4cccc(OCC(=O)O)c4)CC[C@@H]3O[C@H]21 257257130 KODXHFWHBRJABM-AYALFZQESA-N 481.545 3.938 0 40 JHAB CN(C)c1ncc(-c2ccc(OC(F)(F)F)cc2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1 257316248 VEUGOZXVSJFYQS-KRWDZBQOSA-N 474.487 3.711 0 40 JHAB O=C(CN1CCCC1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257321922 WDVSCAMZQNZHPJ-UHFFFAOYSA-N 462.034 3.826 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1ccnc1 408615242 NXOFNVUKLQFUFT-UHFFFAOYSA-N 467.378 3.592 0 40 JHAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(I)o3)C(=O)O)n[nH]2)c1 408631147 CILUOURWGUAYOP-JYRVWZFOSA-N 499.286 3.904 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)c3)C(=O)[C@@H]21 408645474 UVVPSPKFFLFLCM-OWYLXVTPSA-N 472.541 3.903 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSC1CCCCC1 408701730 DTGJWCDKUUERMJ-UHFFFAOYSA-N 454.658 3.912 0 40 JHAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c2ccccc2n1C 409206845 MGJOLENSWMXIJK-MTJSOVHGSA-N 463.515 3.933 0 40 JHAB COc1cccc(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1 643550580 CGSLAULWNMJBLD-VWNXMTODSA-N 472.607 3.942 0 40 JHAB CN1CCN(C(=O)CCOc2cccc(F)c2)CCOc2ccccc2Oc2ncccc2C1=O 643566740 JGCDYXWKAODYON-UHFFFAOYSA-N 479.508 3.775 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 650500 MWLLVRWXUAQDHL-FQEVSTJZSA-N 471.558 3.948 0 40 JHAB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 725449 IFRMWNVRGHOHAL-IBGZPJMESA-N 459.296 3.592 0 40 JHAB CC(C)CNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 891406 BBQVBEANQWTVCW-UHFFFAOYSA-N 481.574 3.561 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(C(C)=O)c2cc3sc(=O)oc3c3ccccc23)c1 1926334 QTMVLGVAKOUAPH-UHFFFAOYSA-N 459.501 3.767 0 40 JHAB COc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2cccc(F)c2)cc1OC 2688409 RXDAHODVIHZJIH-PNHLSOANSA-N 497.504 3.636 0 40 JHAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1 2690344 NGSMVZSWBYQIDK-UHFFFAOYSA-N 488.471 3.790 0 40 JHAB Cc1cc(I)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3271928 PLRHYPUJYFXEDL-UHFFFAOYSA-N 490.388 3.701 0 40 JHAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1I 3317923 UNQIXRJZFNJRET-UHFFFAOYSA-N 466.300 3.825 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1Cl 3392451 VSMIYZYZUOPZPU-UHFFFAOYSA-N 452.960 3.783 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c4ccccc4n3)c(=O)n2[C@@H]1c1ccccc1 3628911 ZPIGCYNLQYWEAN-LJJBLSSYSA-N 489.984 4.000 0 40 JHAB O=C(CSc1nnc(-c2cccs2)o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8693838 ZUKOWYUBJJXCOT-UHFFFAOYSA-N 464.594 3.704 0 40 JHAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C 8740285 WVKNKNKVHAFAEV-ZRYCNTMMSA-N 478.637 3.768 0 40 JHAB biogenic COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2cnc3ccccc32)cc1 8746032 QYDSDHMPQHPBAH-UHFFFAOYSA-N 464.547 3.666 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1 8816095 JKQDHGDIUPRCHK-FQEVSTJZSA-N 469.607 3.627 0 40 JHAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 9050496 NADGNCROUXLKSQ-UHFFFAOYSA-N 457.600 3.887 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 9209285 JHHAZMMNKSCLOZ-UHFFFAOYSA-N 483.569 3.894 0 40 JHAB CCc1c(-c2ccccc2)n(-c2ccc(OC)c(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 9308750 LCZVCWQPUAOWRT-UHFFFAOYSA-N 463.925 3.567 0 40 JHAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9580228 BLGRLORAYGHJJB-LICLKQGHSA-N 491.598 3.512 0 40 JHAB Cc1cc(N[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1Br 9616261 IZFYNXQFZDFRCU-HNNXBMFYSA-N 466.401 3.981 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)NCC3(N(C)C)CCCCC3)nc3ccccc32)cc1 9712606 LVKMORFPSXAZID-UHFFFAOYSA-N 462.594 3.708 0 40 JHAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 9714810 FRXJBCDEEFUIMQ-UHFFFAOYSA-N 496.476 3.700 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccccc1N1CCOCC1 9717076 TTYFRKLICLZUOX-FQEVSTJZSA-N 497.596 3.831 0 40 JHAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 9746768 NEXILUHRMJCQLN-OZXSUGGESA-N 459.571 3.910 0 40 JHAB Cc1nc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 9780675 FHUSSBAVQNEKEJ-KRWDZBQOSA-N 461.634 3.929 0 40 JHAB COc1ccc(Cn2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1 9789267 PIJZEFJMVBHSHE-GOSISDBHSA-N 480.575 3.855 0 40 JHAB O=C(c1ccccc1SC(F)F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849364 JVRDMSDZRLAWRI-UHFFFAOYSA-N 485.495 3.627 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)NC4CCCC4)nc3c2)cc1 9873485 GOOPSEFJVAHWND-UHFFFAOYSA-N 461.565 3.788 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 10025726 UQNQSJDHAARJLT-RUZDIDTESA-N 486.634 3.793 0 40 JHAB COc1ccc(OC)c([C@@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)c1 10298260 WNGRQZJSLYORIR-GOSISDBHSA-N 472.292 3.854 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)N1CCc2sccc2C1 11117356 OJROBNTUCNJILV-OAHLLOKOSA-N 487.672 3.864 0 40 JHAB Cc1cc2oc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2cc1C 11915013 MSDRUGHLULYHLO-QGZVFWFLSA-N 459.951 3.893 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21 12485791 PCAIZPFLXIJBDZ-CQSZACIVSA-N 464.349 3.985 0 40 JHAB COc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1OC 12706039 SWXJBIDFKLBUSK-QFBILLFUSA-N 460.958 3.683 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1 12758895 XGGYWLAYRZAHOD-QHCPKHFHSA-N 455.605 3.585 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12923484 DVFJZLNVKBSCTE-UHFFFAOYSA-N 485.940 3.504 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCCCC4)CCCCC3)CC2)cc1 12937116 DZOCHBYMUJHYSV-UHFFFAOYSA-N 491.698 3.791 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(S(C)(=O)=O)cc1)CC2 12993978 AZFLJWCOTLGWHI-XMMPIXPASA-N 486.615 3.755 0 40 JHAB COc1cc([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 13503938 JYTIEEMQUARQOL-XMMPIXPASA-N 496.587 3.865 0 40 JHAB CC(C)COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC(C)C)[C@H]1c1ccc(Br)cc1 13597567 REAVNVMUGROIJN-SRYPRDQNSA-N 483.399 3.887 0 40 JHAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 14336002 KSOXCXLMCYQILW-LJQANCHMSA-N 496.585 3.848 0 40 JHAB COc1ccccc1OCCNC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 14370141 WDTDFYGTWLELEU-UHFFFAOYSA-N 450.457 3.761 0 40 JHAB NC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)sc2c1CCC2 15822842 AJFXMKNNFKMDFM-UHFFFAOYSA-N 459.524 3.528 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(Br)cc1 16682464 XOGOKOTXQRZNAS-QIPHDZALSA-N 489.416 3.622 0 40 JHAB Cc1ccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(OCc5ccccc5)cc4)nnc23)cc1 16838086 SWKYKNLJVDIFDR-UHFFFAOYSA-N 492.539 3.674 0 40 JHAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCCc3ccccc3)CC2)c1 16845577 FTRPFAWNODOJGZ-UHFFFAOYSA-N 483.659 3.848 0 40 JHAB Cc1ccc(Cn2nc(C)c(C(=O)O[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)c2Cl)cc1 16949157 VHZFPQNIOJMUHK-INIZCTEOSA-N 466.925 3.732 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19941407 HPZYEQFNTPJDHS-AREMUKBSSA-N 499.619 3.809 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 20239885 IEOMQRPQOJZCLF-UHFFFAOYSA-N 478.357 3.926 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F)C(=O)OC 20731225 KGOQUXBMIMUHTA-VOZBZGINSA-N 467.339 3.556 0 40 JHAB O=C(Nc1cccc(OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1ccc2c(c1)OCO2 20859377 JRMKZPFZOCNSCL-UHFFFAOYSA-N 462.487 3.588 0 40 JHAB Cc1ccccc1NC(=S)NCCCN1CCN(CCCNC(=S)Nc2ccccc2C)CC1 21548853 WYJZXTNWKSIMMO-UHFFFAOYSA-N 498.766 3.974 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OCC(F)(F)F)cc3)C2)s1 22690642 BHHXEQXTTXFZRD-MRXNPFEDSA-N 476.542 3.715 0 40 JHAB Cc1cccc(CN2CCN(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)c1 23257466 QHIWCRYRNWUWBB-GDLZYMKVSA-N 468.601 3.760 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 23386545 RUCZBKRTYUAYIW-BJJXKVORSA-N 485.366 3.989 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(CCOc4ccccc4)CC3)cc2)cc1 23641808 OGGQPNBWXZEHQR-UHFFFAOYSA-N 493.629 3.657 0 40 JHAB Cc1sc2[nH]c(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc(=O)c2c1C 23866443 IRVFSIMPHPMJAV-UHFFFAOYSA-N 457.909 3.991 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)c2ccc(F)cc2F)cc1 24039106 OWOOONCANGUUCI-QKKBWIMNSA-N 450.507 3.588 0 40 JHAB CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3)n2)cc1 27663470 AYGOQXBEVZMZJP-UHFFFAOYSA-N 496.408 3.840 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(I)cc2)cc1Cl 30758792 LIIPLPJWHGWVKC-UHFFFAOYSA-N 450.685 3.568 0 40 JHAB COc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 32101305 DDHLFHWQQMWHPJ-SFHVURJKSA-N 473.245 3.724 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(CN2CCCC2=O)c1 32747880 GHNIVMNKTRSKGM-UHFFFAOYSA-N 458.356 3.591 0 40 JHAB COc1ccc(-c2cc(NC(=O)Cc3ccc(S(N)(=O)=O)s3)ccc2OC(F)F)cc1 32804840 WRRBTYLXIXOFLS-UHFFFAOYSA-N 468.503 3.854 0 40 JHAB O=C1NC2(CCCCC2)C(=O)N1N/C=C1\C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 33014745 WAZIGZDZXJRAOM-RGEXLXHISA-N 498.461 3.993 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccccc1 36234569 FMPXJDPXCNFSAM-JOCHJYFZSA-N 458.470 3.766 0 40 JHAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F 40049421 PPDBWVRHAQDPLO-FUVRYZOOSA-N 452.473 3.510 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)N3CCc4ccccc43)c2)c2c(c1=O)CCCC2 46027820 GGWHWCPLGMOQID-UHFFFAOYSA-N 465.575 3.569 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1 95232847 MANWDRWHONVULU-AREMUKBSSA-N 454.578 3.637 0 40 JHAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@@H]4C[C@@H]4c4ccc(OC(F)F)cc4)c3)cc21 95945802 XCSDNKHNPJVGCL-RTBURBONSA-N 450.445 3.816 0 40 JHAB CCc1cccc(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(OC)cc3)C4)CC2)c1 97943787 DWBVIOXGLKHPQU-XMMPIXPASA-N 489.576 3.612 0 40 JHAB O=C(Nc1cc(Cl)ccc1O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102087442 NBYNQKNCVSUZGN-AGDGNGDDSA-N 462.933 3.649 0 40 JHAB COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102761079 FSBDGZNSDPHVCN-GIFXNVAJSA-N 474.513 3.759 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 223078868 AJTJXKLJYFQVRU-HNNXBMFYSA-N 461.356 3.664 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223106405 DHGTYVJAOBNPMO-VQTJNVASSA-N 491.629 3.541 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223202821 ZNYRVEFGVUPRCB-QFIPXVFZSA-N 491.629 3.622 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)CCC2 223222334 MINFRIHTRJMTRN-MWTRTKDXSA-N 456.608 3.877 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223293531 UNHYYGRPFRIHGM-QFIPXVFZSA-N 491.629 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1C(=O)N1CCOCC1 223309497 FKGAZVCMHAFKGE-GOSISDBHSA-N 490.622 3.648 0 40 JHAB Cc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1N1CCCC1=O 223320970 GHLFYDXDGFTKSE-UHFFFAOYSA-N 457.596 3.924 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1N1CCCC1=O 223606696 YESOEOFMZLBIJE-UHFFFAOYSA-N 498.605 3.990 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 224015871 KXEPWAFLXOXLEY-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 224628527 ZYQKOACUSBLLGV-UHFFFAOYSA-N 455.624 3.528 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224668159 HDGQTWWDXJQZAL-IBGZPJMESA-N 454.567 3.949 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)ccc21 225092773 JBHQYLPQHGHQHV-NRFANRHFSA-N 495.582 3.678 0 40 JHAB CC1(C)O[C@@H]2O[C@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O1 245253830 GVKXHENFQCEZRB-OYHZZYGJSA-N 462.542 3.593 0 40 JHAB CC(=O)N1CCN(Cc2ccnc(N3CCCCC3)n2)C[C@H](Cc2cccc3cccnc23)C1 257280339 OKLRBRFPGSXJIX-QFIPXVFZSA-N 458.610 3.538 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H]2c2cccc(Cc3ccccc3F)n2)CC1 257284103 PBGFBFVZAFEGAG-QHCPKHFHSA-N 453.558 3.750 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@H]3C[C@H]21 257290430 QCXKQPDUIOAQMX-YBNJHJSASA-N 451.519 3.930 0 40 JHAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1 257326326 WWURQHLWIPTOCP-HHHXNRCGSA-N 486.584 3.513 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 260805369 BTPRJLXMCAUKID-MOPGFXCFSA-N 495.601 3.979 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260937184 IGTWHAWDZNLHQI-UXHICEINSA-N 491.629 3.541 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2cc(C)ccc2OC)cc1 408595110 TWRFDSPGYJLQDH-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc3c(c2c1=O)CCCC3 408600134 VLDYMRAVGFQRKA-UHFFFAOYSA-N 457.577 3.874 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1Cl 408653718 FMXCSHTUCMFNSF-ZYNNUQKQSA-N 466.921 3.979 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1=O 408667118 QCINYXWIVWMFST-QMMLZNLJSA-N 476.529 3.723 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2OC)cc1 408667920 SDMVSCMQHHQBNI-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)s1 408678702 BUQYCQGQBQIRMO-UHFFFAOYSA-N 454.508 3.930 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(C)c2)cc1 409028005 XUSVYEWEBUQJBD-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OCC 409215313 XFYXFHMDNLHCGE-LICLKQGHSA-N 461.877 3.808 0 40 JHAB COc1cc(OC)c([C@@H]2CCN(C)C[C@H]2OC(C)=O)c(O)c1CC(=O)c1ccccc1Cl 504367797 MNRRZAZKIYFDBG-OPAMFIHVSA-N 461.942 3.839 0 40 JHAB C=C1c2cc(OCCOC)cnc2C=CN1[C@@H](C)c1nnc2c(F)cc(-c3cnn(C)c3)cn12 521205781 WKIALOXOAZXGMG-INIZCTEOSA-N 461.501 3.707 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1 585268817 ZNLUGXZLPXOARA-HHHXNRCGSA-N 467.585 3.600 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCCn1cccn1 585273742 DSBODYSBZWPWTI-UHFFFAOYSA-N 469.557 3.906 0 40 JHAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)[C@@H](N)CC(C)C)Cc2ccccc21 643556033 DIYKIARAYZUAAN-VWLOTQADSA-N 468.617 3.787 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643563019 CTOYIGYRRGXZNS-CTNGQTDRSA-N 461.584 3.538 0 40 JHAB Cc1ccc(C(=O)N[C@H](CC(=O)N2CCNC(=O)[C@@H]2c2ccccc2C)c2ccccc2)cc1 1536748427 RMNGWKKMFLYQLX-RSXGOPAZSA-N 455.558 3.864 0 40 JHAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)Cn2ccnc2)Cc2ccccc21 2037912813 MGGZLFHRBAKTLN-UHFFFAOYSA-N 453.631 3.653 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O 927712 NVIBXTCSTACFOG-UHFFFAOYSA-N 490.564 3.599 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1 1339469 VMNJCMKMYUPVQX-AREMUKBSSA-N 480.528 3.819 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1 1510608 IYTSQCXIBQOAID-UHFFFAOYSA-N 458.565 3.682 0 40 JHAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O 1792149 JYIDOXXRIUTBIH-UHFFFAOYSA-N 465.465 3.557 0 40 JHAB CCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)C1=O 2108034 QMMGFWNPVRJLEY-URXFXBBRSA-N 451.954 3.933 0 40 JHAB biogenic COc1cc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C)cc(OC)c1OC 2372913 VNDURENESLVBBP-KRWDZBQOSA-N 460.280 3.756 0 40 JHAB Cc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)s1 2720849 IOLGBRAZRUCFQR-UHFFFAOYSA-N 466.523 3.897 0 40 JHAB COC(=O)c1ccnn1CSc1nc2ccccc2c(=O)n1CCCn1nc(C)c(Cl)c1C 2741213 BTDSCMUPSKQTBY-UHFFFAOYSA-N 486.985 3.686 0 40 JHAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(CC)cc3)ccc2F)C1 3022212 WZJFZHAIBOVUPV-SFHVURJKSA-N 462.543 3.604 0 40 JHAB COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)o1 3430959 BDLQNGMDEOWEKY-UHFFFAOYSA-N 455.916 3.641 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 3438108 CWLDIXDPQJVLIN-UHFFFAOYSA-N 450.900 3.766 0 40 JHAB CCN(CC)C(=O)[C@H](Cc1ccc(OC)c(OC)c1)[C@H](Cc1ccc(OC)c(OC)c1)C(=O)O 5022904 FFMMBXSSFMIMBB-UXHICEINSA-N 473.566 3.692 0 40 JHAB CC(=O)N[C@H]1[C@@H](O)O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 5339547 BMOPHWKYXVHVMF-ZKZHHWRMSA-N 491.584 3.596 0 40 JHAB CCn1c(SCc2ccc(OC)c(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6346884 BXIPTPNDNZULKD-UHFFFAOYSA-N 465.572 3.517 0 40 JHAB COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)C(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 8382401 VUFZVCNOSFVXQU-YYLLSARXSA-N 484.501 3.616 0 40 JHAB biogenic,in-vitro CCc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1 8601163 XFJWLDIKQKYVMB-UHFFFAOYSA-N 453.564 3.996 0 40 JHAB CCN(C(=S)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)OC)c1ccccc1 8666357 LHMMGCIZYUBKOO-FGZHOGPDSA-N 455.624 3.703 0 40 JHAB O=C(NCc1cn2ccccc2n1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 8706644 UAZSBSLQDQSTKM-UHFFFAOYSA-N 491.392 3.889 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 8723566 CEXZSCYGWATNCM-QFIPXVFZSA-N 476.570 3.613 0 40 JHAB C[C@H](NC(=O)[C@@H](C)OC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccc(Cl)cc1Cl 8883851 AGCSOTJCWRZJEI-WDEREUQCSA-N 465.255 3.983 0 40 JHAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)cc2)c1 8923258 VAPDTZJYPNMTIW-FQEVSTJZSA-N 473.481 3.693 0 40 JHAB COc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C)(C)C4)c(OC)c1 8997706 WCTJAALOZZBRFQ-UHFFFAOYSA-N 460.581 3.873 0 40 JHAB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 9315961 IQEKMGAYJBAMMR-UHFFFAOYSA-N 486.594 3.585 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)C1=O 9337950 JQBOMACYCXQNRH-AREMUKBSSA-N 453.502 3.836 0 40 JHAB Cc1nc(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c2cc(-c3ccccc3)sc2n1 9647012 GWRKJJCZTLGIBF-KRWDZBQOSA-N 473.645 3.937 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)c1cccs1 9740658 FCEPPZSNGDOSDI-UHFFFAOYSA-N 474.560 3.752 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)n2)cc1 9789043 SWAUAZGZBDBTAD-AWEZNQCLSA-N 463.610 3.992 0 40 JHAB CC(C)Oc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849597 SXMFOERLRAFMSI-UHFFFAOYSA-N 477.956 3.614 0 40 JHAB O=C(CSc1ncccc1C(=O)Nc1ccc(N2CCCC2=O)cc1)Nc1ccc2c(c1)OCO2 9867939 OXNYKSKAFNKWIH-UHFFFAOYSA-N 490.541 3.920 0 40 JHAB CCN(C(=O)COC(=O)C[C@H](C)CC1=NS(=O)(=O)c2ccccc2N1)c1cccc(C)c1 10272378 IGVFIZDAGNEZNF-QGZVFWFLSA-N 457.552 3.520 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc(CC3CCCC3)n[nH]2)c1 11500602 CJFOAALWCYLREU-UHFFFAOYSA-N 465.645 3.607 0 40 JHAB CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1 11695483 ZFIIYWJFQVHRMR-UHFFFAOYSA-N 483.369 3.596 0 40 JHAB CCCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nnc1-c1ccncc1 12506195 VMRCYWSVLUTPKH-UHFFFAOYSA-N 485.639 3.662 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 12554532 DANCKHJNCNYMLD-HHHXNRCGSA-N 462.594 3.579 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c1 12588330 RHBKAWCNAZPPTK-QHCPKHFHSA-N 469.557 3.531 0 40 JHAB Cc1ccc(NC(=O)CCCOc2cccc(Br)c2)cc1S(=O)(=O)N(C)C 12680658 DJESDXAQOCQZSC-UHFFFAOYSA-N 455.374 3.806 0 40 JHAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12747350 QVQDHHHPXCTDTD-QGZVFWFLSA-N 487.430 3.981 0 40 JHAB CCOc1ccc2nc(NC(=O)[C@H](CCSC)NS(=O)(=O)c3ccccc3F)sc2c1 12770118 LIAXOFVFKBJYOK-INIZCTEOSA-N 483.612 3.873 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 12772486 IDUQFXUZRBRDAV-UHFFFAOYSA-N 487.530 3.760 0 40 JHAB COc1ccc(OCCNC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)cc1 12868487 SWPFOWKDHNPEMR-UHFFFAOYSA-N 458.511 3.752 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1 12982209 LWGRHZWTZKUEMW-HSZRJFAPSA-N 499.658 3.767 0 40 JHAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1 12983517 LQMLWVDVKOTHAH-UHFFFAOYSA-N 463.577 3.593 0 40 JHAB CCCSc1nn(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(=S)s1 12993419 YQJQLGIMTKICAX-UHFFFAOYSA-N 458.700 3.757 0 40 JHAB O=S(=O)(c1ccc2c(c1)N(Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCN21)N1CCOCC1 13146154 KCLLYOPKZAEADH-NRFANRHFSA-N 468.406 3.961 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N[C@H](Cc2ccccc2)C(=O)O)nc2ccccc2c1=O 13412249 CNUYNFTYKCWLPZ-OAQYLSRUSA-N 473.554 3.598 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc(OC)c1O 13567314 WSIXOJGXWOYHPK-OAHLLOKOSA-N 453.520 3.568 0 40 JHAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 13575078 YQDIDOVHOJBEOF-XCBFCAQUSA-N 476.964 3.583 0 40 JHAB COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13668969 RIZSPSRJMGTYNF-UHFFFAOYSA-N 466.559 3.797 0 40 JHAB Cc1cccc(COc2ccccc2C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 14094397 JHRVGTCOKJEERB-UHFFFAOYSA-N 484.549 3.986 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 15229738 UMTIDKLHXJJUMF-UHFFFAOYSA-N 468.575 3.566 0 40 JHAB O=C(Nc1cccc(Cl)c1)c1cc(=O)n(Cc2cccnc2)/c(=N/Cc2cccnc2)s1 15306999 IUTPZSYSFYYGCW-VYIQYICTSA-N 463.950 3.755 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2nnc3ccccn23)cc1OC 15572201 WUTBCFWGUFLYNL-QGZVFWFLSA-N 463.519 3.565 0 40 JHAB O=C(c1cccs1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 15907249 CTHQZXFCUFLJNH-AWEZNQCLSA-N 454.943 3.710 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@@H]3C)ccc2OC)cc1Br 15946963 USBXUBWJMMNTMF-SMDDNHRTSA-N 469.357 3.862 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CC1 18127722 ZSOILHRWEXJCFI-UHFFFAOYSA-N 454.621 3.814 0 40 JHAB COc1ccc(N[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1S(=O)(=O)N(C)C 18942405 LMQJBNFFIMLKJO-DEOSSOPVSA-N 481.574 3.940 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 20110452 PMRVZUPEKLISFD-UHFFFAOYSA-N 476.533 3.812 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(OC)cc3)c3ccccc32)cc1 20574195 ZCRYAZIZEQXVMA-AREMUKBSSA-N 489.553 3.622 0 40 JHAB O=C(CCCC(=O)N1CCc2[nH]c3ccccc3c2C1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 20763420 LSRAKLWMASMTOJ-UHFFFAOYSA-N 497.599 3.689 0 40 JHAB biogenic O=C(COc1ccc2ccc(=O)oc2c1)OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 21262001 UCCWTDDOEOFHFD-JOCHJYFZSA-N 471.465 3.882 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1sc(NC(=O)c3ccco3)cc1C)OCO2 22189306 HFMIVMSOSCLACA-UHFFFAOYSA-N 470.459 3.629 0 40 JHAB COc1cc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cccc3s2)cc(OC)c1OC 22997443 SNLSQQKZIKTSTL-UHFFFAOYSA-N 489.569 3.830 0 40 JHAB CCOC(=O)C1=C(COC(=O)[C@H](C)Oc2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccccc1 23819841 QEGUTEUPDZWELZ-VBKZILBWSA-N 458.898 3.522 0 40 JHAB Cc1ccc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)c(=O)[nH]c2c1 26100248 PFRCAHPYVGGEKA-UHFFFAOYSA-N 456.656 3.568 0 40 JHAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(Cl)c(N2CCCC2=O)c1)CC3 29159748 YHQPASYXVPGHQD-UHFFFAOYSA-N 451.910 3.933 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)c(C)c1 32639987 NNCHDGDRFKWCSE-TZIWHRDSSA-N 457.621 3.634 0 40 JHAB O=S(=O)(c1ccccc1CNc1ncnc2sc3c(c12)CCCCC3)N1CCOCC1 32860432 YCFSTDPIINYNQW-UHFFFAOYSA-N 458.609 3.593 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1 32883761 ZAWCLHACFZNLQR-UHFFFAOYSA-N 491.569 3.917 0 40 JHAB CS(=O)(=O)Nc1cc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)ccc1F 32908039 FAJSTDWIQBVKBH-OAQYLSRUSA-N 454.479 3.904 0 40 JHAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2ccccc2C(=O)OC)c1 33265092 LPRQHEWGAZUEKV-UHFFFAOYSA-N 466.563 3.920 0 40 JHAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O 33767322 GNIKNLIZRWWDNO-HNEYUBDGSA-N 483.384 3.522 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 38772533 BIKKXSFFPOMQSS-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cc1 40051141 PCQUIKRVMFXBJC-CTNGQTDRSA-N 485.654 3.587 0 40 JHAB COc1ccc(C(NC(=O)CN2CCC(C(=O)Nc3ccccn3)CC2)c2ccc(OC)cc2)cc1 40149518 KZGHFCGGJFSRQL-UHFFFAOYSA-N 488.588 3.655 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1ccc(F)cc1Cl 44839807 PFGWDAQAHUDKPO-UHFFFAOYSA-N 451.885 3.837 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1C 56946354 WWFNLPOCJXAZPT-QFIPXVFZSA-N 473.570 3.578 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1 59860640 DUDSHDJCDJNBLF-UHFFFAOYSA-N 450.539 3.504 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)c(OC)c2c1OCO2 66087930 ZQQUJIJFTGLMKL-ZDUSSCGKSA-N 454.410 3.535 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CN(C)c3nc4ccccc4s3)cc2)c1C 70972828 PFOAIXDWHMUGFX-UHFFFAOYSA-N 471.564 3.777 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)c(OC)c1 95232853 UNVNKIINEQXCQQ-HHHXNRCGSA-N 484.604 3.646 0 40 JHAB C[C@@H](C(=O)N1CCCCCC1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 96126368 BBZGUQGRNRPBRG-INIZCTEOSA-N 474.955 3.706 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 101164973 GEKYERGDVAXLDG-HXUWFJFHSA-N 453.568 3.682 0 40 JHAB CSc1cccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 222610144 FLNHRGGWCDSSRL-UHFFFAOYSA-N 469.013 3.985 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222723885 CLVOIMKUQGBEQA-SFHVURJKSA-N 494.057 3.746 0 40 JHAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1C(C)C 223382835 SXZRLUXZTIYNRD-MRXNPFEDSA-N 474.579 3.829 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)(C)C)CC2)cc1 223740752 SBQKMDRTOBVHFH-UHFFFAOYSA-N 458.624 3.888 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 223884116 MRRXZWVUASLJAK-UHFFFAOYSA-N 456.539 3.530 0 40 JHAB C[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 223898497 VMULAWKCUKYHPG-MRXNPFEDSA-N 453.004 3.987 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 224040889 YNVXGDYKOLMUOJ-HXUWFJFHSA-N 465.015 3.694 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224198621 QIKDRKLQBBXRMW-QFIPXVFZSA-N 494.057 3.666 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C)cc1Cl 225248217 NNFKSKDCFCBEFG-RTWAWAEBSA-N 455.971 3.836 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 225387622 HDWDESUTQGJCCD-XZOQPEGZSA-N 490.614 3.816 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 225996538 SNQXUBRSTGXGLV-UHFFFAOYSA-N 466.559 3.622 0 40 JHAB CC(=O)N1CCN(Cc2ccnc(N3CCCCC3)n2)C[C@@H](Cc2cccc3cccnc23)C1 257280338 OKLRBRFPGSXJIX-JOCHJYFZSA-N 458.610 3.538 0 40 JHAB CCCOC(=O)CNC1([C@@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)COC1 306145530 HTPPMQPPCGUUCI-HXUWFJFHSA-N 464.603 3.612 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)OC)cc2)CC1 408553999 AYSMXNHHXANISY-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 408615766 RXEDFHCOJGYRFO-OAHLLOKOSA-N 458.356 3.827 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408648399 YALGLWGHKOCMIF-IKTUDFLQSA-N 478.932 3.834 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c(C)c2)CC1=O 408662117 MPVVFDCOWXZEDQ-CSLGITGHSA-N 496.563 3.819 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(CC)cc3)CC2=O)cc1 408663543 PYJDJYXGQJMGOA-FQEVSTJZSA-N 466.534 3.741 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1C 408668160 QYLNMEGBWLIAJQ-CUARHSKXSA-N 472.541 3.964 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@H]1c1ccc2c(c1)OCO2 408879038 AHFBJGWOAXTKAH-FQEVSTJZSA-N 454.504 3.884 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 409351387 UDOMGNCVOZIKQB-UHFFFAOYSA-N 452.565 3.645 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccccc3OC(=O)/C=C/c3ccccc3)C2=O)o1 409410262 ULJPAGKERXRTSI-LPCVSTDKSA-N 472.453 3.778 0 40 JHAB COc1cc(Cn2nnnc2[C@@H](NCCc2c[nH]c3ccccc23)C(C)C)cc(OC)c1OC 575443609 DRWNXQPQEKTGSW-QHCPKHFHSA-N 464.570 3.758 0 40 JHAB CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)s1 590029124 NGCNXIVFMINTHX-ZDUSSCGKSA-N 477.587 3.870 0 40 JHAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1cc2c(C(F)(F)F)cc(O)nc2o1 617977693 WDJVHSVBSVCODL-UHFFFAOYSA-N 469.379 3.662 0 40 JHAB CCn1cc(C(=O)N2CCN(C(C)C)CCCN(C(=O)COC)c3ccccc3C2)c(C2CC2)n1 643554321 GLOCXGBGYZRMGN-UHFFFAOYSA-N 481.641 3.516 0 40 JHAB O=C(Cn1cncn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570184 PXNZGMJHQZFKPT-UHFFFAOYSA-N 488.636 3.590 0 40 JHAB COc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 824444 UIOSMVMKTLTINU-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 950524 POXHLXSZDWWNTI-UHFFFAOYSA-N 472.497 3.720 0 40 JHAB aggregator COc1ccc(C(=O)C[C@H](SC[C@@H](NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC 1896402 NXSBVCGZBRRWPU-UTKZUKDTSA-N 465.955 3.994 0 40 JHAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1 2095359 KEAPVHBOQGQBOU-OZXSUGGESA-N 471.557 3.972 0 40 JHAB biogenic CCC[C@@H]1Cc2c(sc3nc(SCCN4C(=O)c5ccccc5C4=O)nc(N)c23)CO1 2223818 OBOSIWNHBKKORF-GFCCVEGCSA-N 454.577 3.903 0 40 JHAB CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1 2622980 KRFSIXSMBUNGIA-UHFFFAOYSA-N 465.575 3.849 0 40 JHAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 2647007 FIOPDQAMONLCJK-OAQYLSRUSA-N 453.296 3.783 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)c(Cl)c1 2648474 TUHMFBMNRXVAQB-UHFFFAOYSA-N 476.813 3.762 0 40 JHAB Cc1nc2c3ccccc3nc(SCc3cc(=O)n4cc(Br)ccc4n3)n2n1 2969146 RFGMPAHUHUOJGO-UHFFFAOYSA-N 453.325 3.649 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 3487804 HTGNRUKBWHVHKD-UHFFFAOYSA-N 479.587 3.666 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1 6089892 DYXPQMWTWFPQDN-HSZRJFAPSA-N 474.517 3.855 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1 6546424 IKONXIFSUKQNNX-UHFFFAOYSA-N 477.542 3.726 0 40 JHAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)[C@H](C)Oc4ccccc4)c3)nc2s1 8607286 IOBVGSYPVHRLLO-INIZCTEOSA-N 463.515 3.827 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1 8623187 SHRCMYUPEPRMFZ-TYPHKJRUSA-N 489.542 3.690 0 40 JHAB biogenic,in-vitro COc1ccccc1NC(=O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 8660797 XEDIDQHALWXMSD-RRPPUSTOSA-N 459.539 3.879 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1ccc(Cl)cc1 8692600 DANRJBSLQZLNRY-UHFFFAOYSA-N 464.971 3.547 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc(OC(=O)c2ccco2)cc1 8927367 JACMGYNZJMTTPI-MRXNPFEDSA-N 467.861 3.931 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 8965982 IPQXOFZIIQTOFR-UHFFFAOYSA-N 456.593 3.787 0 40 JHAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cn2)c1 9089658 ACVMICNCKWLMBW-UHFFFAOYSA-N 455.321 3.992 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(F)cc2)cc1Cl 9405335 LCWIRRJVVBEOOA-UHFFFAOYSA-N 485.928 3.767 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3N)[nH]n2)cc1 9487574 SDDHPCUOJJTHGD-UHFFFAOYSA-N 489.483 3.807 0 40 JHAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9501430 SMTJTMHKYPPMQX-QGZVFWFLSA-N 457.943 3.543 0 40 JHAB CCOC(=O)c1sc2nc(CSc3nnc(C)n3-c3cccc(C)c3)[nH]c(=O)c2c1C 9509377 UDDMVCXUNNIJKR-UHFFFAOYSA-N 455.565 3.960 0 40 JHAB CN(Cc1ccsc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9578412 UZUYXHHIVQMWAP-UHFFFAOYSA-N 458.561 3.982 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 9637246 XNUQBMBENBCKIY-UHFFFAOYSA-N 497.539 3.581 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)C2=O)cc1 9639425 IBVPMIGGWRWPSO-XHCCPWGMSA-N 478.593 3.956 0 40 JHAB C[C@H](Nc1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9647880 RCVWEKKRPKIUMH-IBGZPJMESA-N 456.612 3.901 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3ccccc3)n2)cc1OC 9663318 DDXTZJZPMSHYNH-IBGZPJMESA-N 474.546 3.797 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCc2sccc2[C@@H]1c1ccccc1 9741748 ZLGIMDOEGMCIEH-QHCPKHFHSA-N 468.600 3.557 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 9764421 SSPPBUXYFMPOCV-FQEVSTJZSA-N 474.399 3.848 0 40 JHAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1)c1cccs1 10680313 MHMCSLMHASHBFL-UHFFFAOYSA-N 488.962 3.552 0 40 JHAB C[C@@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1ncccn1 11431924 SFAUMCCFJAARIE-DNVCBOLYSA-N 452.898 3.562 0 40 JHAB COc1ccc(Nc2nnc(-c3ccc(NC(=O)C(=O)NCc4ccccn4)cc3)s2)cc1 11797222 JFJWLIFKHHWXOL-UHFFFAOYSA-N 460.519 3.607 0 40 JHAB COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)c(OC)c1 12415287 YQKUBMFLZUXIOC-UHFFFAOYSA-N 463.943 3.976 0 40 JHAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc21 12563777 PWOVCLKHSXDYPN-UHFFFAOYSA-N 485.915 3.997 0 40 JHAB Cc1cc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)n(-c2ccccc2)n1 12567588 SSVSEWVDXOYVNG-UHFFFAOYSA-N 496.523 3.892 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12581860 OUFQOTIUYKLFGI-NRFANRHFSA-N 463.603 3.828 0 40 JHAB Cc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)c1 12602234 RALCWZYHABLOGQ-KRWDZBQOSA-N 458.609 3.859 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nnc4ccccn34)C2)cc1 12684029 SEKPWSCSUMYWKG-FQEVSTJZSA-N 475.574 3.574 0 40 JHAB COC(=O)c1c(NC(=O)COC(=O)c2cccnc2N2CCCC2)sc2c1CCCCC2 12684913 KXBOIMCCSZHHTK-UHFFFAOYSA-N 457.552 3.594 0 40 JHAB CC(C)C[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCOCC1 12864262 OIVVYEAHPSPYSE-NRFANRHFSA-N 480.030 3.618 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@H](CO)c4ccccc4)c(C)c13)CCC(C)(C)O2 12902705 PYPPWGRLPKWOKD-LJQANCHMSA-N 451.519 3.606 0 40 JHAB biogenic O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12912450 WVXSJDHOEARQKS-UHFFFAOYSA-N 495.935 3.739 0 40 JHAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12915734 NXZNCWPVQFMJLR-UHFFFAOYSA-N 463.397 3.977 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1OC 12920505 IKCVOGDPHTURLO-HXUWFJFHSA-N 488.606 3.864 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12989814 OVJILCSVMCQJFW-AWEZNQCLSA-N 484.475 3.962 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cc(C)n(Cc4ccco4)c3C)CC2)cc1 13070866 BDVUNMCRPABVCF-DHZHZOJOSA-N 467.591 3.601 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2C)c1 13503680 XLKBYBGEWGTGLO-UHFFFAOYSA-N 462.525 3.906 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1C 13528036 YVKXEKAEGZYGBG-UHFFFAOYSA-N 487.556 3.767 0 40 JHAB CCCCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 13592206 GOUNDHDWLLXFRD-QFIPXVFZSA-N 463.582 3.500 0 40 JHAB CCCCOc1ccccc1/C=c1\sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O 13749997 BLIQAIVZIJDEHR-ZHZULCJRSA-N 467.547 3.570 0 40 JHAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 14197276 XPOFQOBMHAVMIL-UHFFFAOYSA-N 467.551 3.706 0 40 JHAB Cc1cc(NC(=O)[C@H](C)Sc2ccccc2C(=O)O[C@H](C)C(=O)Nc2cc(C)on2)no1 15694022 DMAORFNZPQHCKD-KGLIPLIRSA-N 458.496 3.583 0 40 JHAB Cc1ccc(C)c(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(F)c(F)c2)C(=O)CS3(=O)=O)c1 15728300 YOSZCRRAYCAAKX-VWLOTQADSA-N 482.508 3.743 0 40 JHAB CC(C)[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)N2C1=O 15783365 XTWVJNFXMGLRTG-JOCHJYFZSA-N 479.581 3.522 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16347743 MTIAPKMMLIIFKF-IGSWSUAKSA-N 476.598 3.849 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)Cc4ccccc4F)ccc32)cc1 16837516 IJUWPGCIKUEUKO-UHFFFAOYSA-N 490.578 3.918 0 40 JHAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4c(F)cccc4F)nc32)cc1 16847684 IBDJEWPQJCSNLL-UHFFFAOYSA-N 461.432 3.854 0 40 JHAB CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 17167262 HFHGFUWYQQRYPV-CFRBSIFHSA-N 483.543 3.751 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 17169814 DTCUXINKHQVPGG-OAQYLSRUSA-N 463.962 3.914 0 40 JHAB COc1ccc(Br)cc1CN1CCN(C(=O)COc2ccc(Br)cc2)CC1 19889422 YAXOGTITYFAQPM-UHFFFAOYSA-N 498.215 3.943 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 20013781 GBJSEUFQYLTTRG-UHFFFAOYSA-N 498.601 3.528 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1 20503842 BDTXYCDTSCHCQH-GMQQYTKMSA-N 481.706 3.938 0 40 JHAB biogenic,in-vitro COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1 21002282 BLYQUCOPMHTJNR-UHFFFAOYSA-N 486.410 3.659 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 21625167 XWYKWVNIOQUJME-SFHVURJKSA-N 474.487 3.732 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 22144460 GCUNMAAYNQTBPM-UHFFFAOYSA-N 463.501 3.935 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc(Cl)cc1Cl 22250046 UTGKAQNPUUVRAB-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)c1 22781401 RMAFINCLYYXYLL-UHFFFAOYSA-N 477.584 3.541 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852249 UBJGXPKQOYDHSO-QGZVFWFLSA-N 471.514 3.759 0 40 JHAB CCOc1cc(Br)c(CC(=O)Nc2ccc(N3CCOCC3)nc2)cc1OCC 22995127 DECPPQWLAUGOPJ-UHFFFAOYSA-N 464.360 3.659 0 40 JHAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 23257418 GDCDFVWKVZRETR-NRFANRHFSA-N 478.618 3.549 0 40 JHAB COc1ccc([C@H](CNC(=O)CSc2cc(C)c3ccccc3n2)N2CCOCC2)cc1 23883512 MZFJWSNPPXVROX-QHCPKHFHSA-N 451.592 3.834 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1OC 23935956 JGTXACQKKLSUEN-UHFFFAOYSA-N 450.560 3.954 0 40 JHAB O=C(Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O)NCC1CCCCC1 24573515 QKALKEHWFBUEHN-UHFFFAOYSA-N 486.663 3.715 0 40 JHAB COc1ccc([C@H](NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)c2ccccc2)cc1 24734236 VTDGAAJEHUGOLB-JIPXPUAJSA-N 488.540 3.506 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)c3cc4cccc(OC)c4oc3=O)CC2)c(OC)c1 26001469 JROQFOWVHHYHTE-UHFFFAOYSA-N 451.475 3.757 0 40 JHAB COc1ccc(Nc2nnc(SCc3ccc(Br)cc3)n(C)c2=O)cc1OC 28538725 MFUAXIJWPDMTRY-UHFFFAOYSA-N 463.357 3.991 0 40 JHAB Cc1cccc(Cn2nccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c1 30526606 PDOUNUJJGQISCG-IBGZPJMESA-N 458.609 3.649 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cc(-c2cccc(Cl)c2)[nH]n1 32824892 WJLGECWELFPUQO-UHFFFAOYSA-N 467.913 3.646 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(OC)cc(OC)c4)c3N)c(C)o2)cc1 33291856 UNYILLJFKIRRAD-UHFFFAOYSA-N 478.509 3.540 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1 38487381 XPDQGGNLLXMFMD-UHFFFAOYSA-N 462.897 3.502 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c(C)c1 38828181 SBLGPPQPIVQBOC-OAQYLSRUSA-N 485.588 3.910 0 40 JHAB Cn1c(COc2ccccc2)nnc1S[C@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O 41104987 BGEYVDAUFZIFGI-SFHVURJKSA-N 453.568 3.529 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3cccc(OC)c3)c(=O)c21 64817436 OXDCZGJCPVIZMQ-UHFFFAOYSA-N 499.543 3.987 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3Cl)Oc3ccccc32)cc1 64986246 GUAUIKPJCRVFPJ-OAQYLSRUSA-N 458.923 3.944 0 40 JHAB COC(=O)[C@@H](CNC(=O)c1ccc(OC)cc1)Cc1ccc(OC(=O)c2ccc(OC)cc2)cc1 69417824 CWTSARFKIYCQFJ-OAQYLSRUSA-N 477.513 3.685 0 40 JHAB O=C(COC(=O)COc1ccc(I)cc1)Nc1ccccc1C(F)(F)F 72330982 HVKUTQQRWQWGBA-UHFFFAOYSA-N 479.192 3.871 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 216255869 QJLNYAKNHWXLHS-REWPJTCUSA-N 458.624 3.937 0 40 JHAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c2ccccc12 222603338 OHIREFWJRMKTIU-UHFFFAOYSA-N 460.939 3.944 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc12 222652299 WXEUVBJBRCEGHN-OAHLLOKOSA-N 460.939 3.822 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224013271 GSCZJWWLIZNONE-MRXNPFEDSA-N 469.003 3.651 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccccc2OC)cc1 224069021 NFCRFCZOIJPJQM-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224363537 IDAMTXITCHXATJ-UHFFFAOYSA-N 455.407 3.894 0 40 JHAB COc1cccc(OCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 224399126 BPLOSWHOVAATKB-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224791829 LKIUUZPCNUZYMK-UHFFFAOYSA-N 490.578 3.600 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224841682 DRQRIALOLFCZRA-HSZRJFAPSA-N 476.042 3.795 0 40 JHAB CSc1nnc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224881211 VYFSEBXJODINOZ-UHFFFAOYSA-N 455.414 3.752 0 40 JHAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1 225092782 BWECNALEOFAFHQ-UHFFFAOYSA-N 495.007 3.938 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 225240558 NMJWHYCFWJQMDN-LJQANCHMSA-N 486.977 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccccc2)cc1OC 226011114 GTDWNBJIEIDSBI-UHFFFAOYSA-N 472.538 3.697 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4)c3)C2)cc1 257232187 GJTLOLWPGBKEHK-QFIPXVFZSA-N 468.561 3.999 0 40 JHAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@@H](c2ccccc2)[C@H]2[C@@H]1CCCCCN2C 257267167 MGFAWDHIPJZHMX-VBOOUTDYSA-N 478.637 3.612 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260782350 KUBPSGINUFEHPM-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 261035742 XVSXAQLZIFERMV-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccccc1F 408559561 MMNMXLYOSCXNJA-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1 408561173 RCEDCUNESWYGMP-UHFFFAOYSA-N 479.602 3.844 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)CC1=O 408647337 WXMCQYPTGUYGDA-AQLRAQPRSA-N 496.563 3.759 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408656038 FEMDBKLMCRANSM-ZDWFVDTJSA-N 462.502 3.582 0 40 JHAB COc1cccc(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)c1 408662369 XYDJSFOEMREJHF-UMUUVQLOSA-N 490.943 3.642 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)c(C)c1 408664212 OCJNCHOVJCEVGD-HDRMWAHZSA-N 496.563 3.819 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)ccc1N1C(=O)CCC1=O 408667027 PWSOIQVFVPEWHB-ZDUSSCGKSA-N 461.301 3.914 0 40 JHAB CCOC(=O)C1=C(C)n2c(sc(=C(C)C)c2=O)=N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 408731928 QWISDCFKIVKBGF-HSZRJFAPSA-N 492.597 3.857 0 40 JHAB O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)C[C@H]1Oc2ccc(Cl)cc2NC1=O 408972262 QJWVQULSMGRTHS-HXUWFJFHSA-N 453.882 3.686 0 40 JHAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1 409124706 LJBCQDUPRKVHOQ-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c(C)c1 409138616 FMVRIILBXJMBMY-INIZCTEOSA-N 459.340 3.909 0 40 JHAB Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(C2CCN(C(=O)CN3CCN(C)CC3)CC2)n1 585263249 SALBVIUHMQWVTQ-UHFFFAOYSA-N 491.665 3.606 0 40 JHAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1OCCn1cc(C)cn1 585273227 YMHJESOSQSSNBO-SANMLTNESA-N 451.567 3.685 0 40 JHAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2cccc(-c3nc[nH]n3)c2)Cc2ccccc21 643553589 ANYWKZOYOVOGFJ-UHFFFAOYSA-N 474.609 3.829 0 40 JHAB COc1ncccc1C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643571411 LJRWRLMDYFJJCN-UHFFFAOYSA-N 451.567 3.624 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 895586 UFSQJMKMCFLBQL-HXUWFJFHSA-N 483.590 3.932 0 40 JHAB COc1ccc(-c2cc3ccc(OCC(=O)NCC4CCC(C(=O)O)CC4)cc3oc2=O)cc1 2128128 DQRFYZHSCPBJSJ-UHFFFAOYSA-N 465.502 3.855 0 40 JHAB biogenic COc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc(OC)c1OC(C)=O 2303028 MIPHTNPWFNBSIC-NVNXTCNLSA-N 493.253 3.578 0 40 JHAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Cl)cc4Cl)sc3nc2=O)cc1 2344723 LJDBWEMGICDWLZ-ODLFYWEKSA-N 474.369 3.745 0 40 JHAB CC(C)CC(=O)Nc1ccc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 2641031 OIZSYOQRFROEFZ-UHFFFAOYSA-N 494.997 3.607 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 4388809 DKAWBSCPXUCOLQ-NRFANRHFSA-N 496.593 3.889 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2F)cc1 6059433 XBGWMEJOZZZRFB-UHFFFAOYSA-N 459.568 3.633 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccccc1OC 6078361 NBAZTBUKXNDFMH-UHFFFAOYSA-N 496.633 3.849 0 40 JHAB Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccco2)Cc2ccco2)cc1 8614091 YQUOBBYNABXKMH-UHFFFAOYSA-N 466.519 3.834 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12 8617357 ULOWRNGXSCCCOK-UHFFFAOYSA-N 480.542 3.900 0 40 JHAB aggregator CCCCn1c(COC(=O)/C=C/c2cccc3cccnc23)nc2cc(S(N)(=O)=O)ccc21 8705463 PFMFRKMTLWUUJR-FMIVXFBMSA-N 464.547 3.789 0 40 JHAB COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)cc1 8833860 HRXINUJDBUITPV-MRXNPFEDSA-N 461.346 3.736 0 40 JHAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCC(C)C 8845538 WPCMDEXAASATKH-DEOSSOPVSA-N 451.523 3.753 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nn2c(C)nnc2SCc2ccccc2)c(F)c1F 8896301 MIWOOFHVZDDZAO-UHFFFAOYSA-N 485.488 3.702 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F 8995127 NITMGJHMMUPGNJ-RUZDIDTESA-N 496.514 3.616 0 40 JHAB CCOc1ccc(NC(=O)Cc2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1 9263605 DORRIWPUESYZAN-UHFFFAOYSA-N 450.524 3.737 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccsc3c2=O)cc1 9274346 UGGXPOCORPESOB-UHFFFAOYSA-N 481.555 3.958 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(OC)c(Cl)c4)ccn3n2)cc1 9321182 SZBQWTPLUICFED-UHFFFAOYSA-N 452.898 3.862 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 9356526 GSZIWCVQMHKJKV-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB CC(C)Cn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nnc1-c1ccco1 9365127 XWCCFSQJUQOUPA-UHFFFAOYSA-N 474.608 3.881 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NC(=S)NCc1ccc2c(c1)OCO2 9441820 IIRCHFCJSWTUJM-UHFFFAOYSA-N 463.515 3.925 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(C)n1CCc1ccccc1 9442749 GLMKPXYOIZUSRK-XRHLQHRESA-N 479.577 3.574 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)[nH]n3)n2N)cc1Cl 9449063 IHEXXZAAINVVAZ-UHFFFAOYSA-N 457.922 3.881 0 40 JHAB O=C(c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 9450688 LMSDMACZHOWFBH-UHFFFAOYSA-N 463.541 3.660 0 40 JHAB O=C(NCCCn1ccc2ccccc21)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9469596 YAAUAAMLTJJUEJ-UHFFFAOYSA-N 491.569 3.669 0 40 JHAB COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1 9507098 KLKKWZWKFRQSDL-UHFFFAOYSA-N 486.512 3.992 0 40 JHAB CCc1ccc(-c2nc(C)c(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1 9643272 LJPUJAIGUDRYDL-UHFFFAOYSA-N 471.604 3.954 0 40 JHAB O=C(Nc1ccccc1C(=O)NC1CC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9670992 LPHVTFUSCLBJNB-UHFFFAOYSA-N 468.362 3.579 0 40 JHAB CC(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1 9683782 ZAODAYUMIPKRNW-UHFFFAOYSA-N 472.636 3.762 0 40 JHAB O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9684060 DTUSWYSLTHHCFM-UHFFFAOYSA-N 463.987 3.663 0 40 JHAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9729398 DKJZOQYBMKWPMQ-GOSISDBHSA-N 487.354 3.556 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3cnc4ccccc43)cc2)cc1 9780650 KVMCPRVNTBKEDN-UHFFFAOYSA-N 476.558 3.860 0 40 JHAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(F)cc1 9831542 YOUQJBHRORSCRV-UHFFFAOYSA-N 455.493 3.997 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c23)s1 9882886 ZOLBASGVHNFWGI-UHFFFAOYSA-N 482.543 3.614 0 40 JHAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)NCc1ccccc1 9914189 VOLAMTWHDIZVCQ-RDJZCZTQSA-N 469.632 3.923 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nnc12 10052204 UEVABFVFZLIRGI-UHFFFAOYSA-N 487.488 3.897 0 40 JHAB Cc1ccc2nc(N(CCN(C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1 10186777 ZMYOXIAIUQQGJO-UHFFFAOYSA-N 492.692 3.662 0 40 JHAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10906134 HQTKCZVIDSZEMO-UHFFFAOYSA-N 476.573 3.949 0 40 JHAB O=C(Nc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1)c1ccco1 11535351 NQICXLLAEOYIGY-UHFFFAOYSA-N 467.472 3.979 0 40 JHAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc(OC)ccc2s1 12140892 UTOCJIMKMUHMCH-UHFFFAOYSA-N 475.636 3.844 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1F)c1ccco1 12487593 TXNSRBYUGXUEHZ-XMMPIXPASA-N 493.466 3.972 0 40 JHAB 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3.648 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1 19859817 MGINMZQQNOWLAA-QGZVFWFLSA-N 464.971 3.616 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)ccc2s1 20016875 WRWUQJKCDPVDGZ-OAHLLOKOSA-N 458.561 3.727 0 40 JHAB COc1ccc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 20035776 JQNZKJQZWYPIDR-OAHLLOKOSA-N 450.582 3.608 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2ccccc2)c2nnnn2CCc2ccccc2)CC1 20142203 WDORARNTCODBGU-SANMLTNESA-N 454.578 3.836 0 40 JHAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)CCc3ccccc3)nc12 20743852 YYTRAADOGLERGH-UHFFFAOYSA-N 455.580 3.612 0 40 JHAB O=C(Cc1cccc(F)c1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 22068301 YKYZXDMKEZJLSW-UHFFFAOYSA-N 456.495 3.969 0 40 JHAB Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccc(Br)cc4)nc13)O2 22571780 DKKRYJQZLZSYNE-HNNXBMFYSA-N 463.299 3.605 0 40 JHAB COCCOc1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(C(=O)O)cc1OC 23058086 KTNDKDBOFGUKOM-UHFFFAOYSA-N 450.296 3.526 0 40 JHAB 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CMMXABKTWSVPRE-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)c1 225922225 PYHWOHVAJHGPJY-MRXNPFEDSA-N 498.386 3.947 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccccc2)cc1OC 226011073 QJJYNAUKRAQNDC-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1 226083771 ISRMSKPUNJAGGH-JKSUJKDBSA-N 493.423 3.836 0 40 JHAB COc1cccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 257323062 WIOZGZSCZNJCDS-SANMLTNESA-N 486.634 3.948 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 260899611 OTTYCSHGNIBHOB-XMMPIXPASA-N 473.639 3.542 0 40 JHAB O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)C(=O)Nc1ccc(Br)cc1 408563097 UBMUVVRYTQVQCE-UHFFFAOYSA-N 456.296 3.644 0 40 JHAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OCC 408586728 QFQDVFJEYFNCRP-DHZHZOJOSA-N 473.595 3.673 0 40 JHAB COc1cc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c(OC)cc1Cl 408616554 AJNHJEOXQKFGJG-UHFFFAOYSA-N 477.764 3.524 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1cccc(Cl)c1 408656258 IPWITTBDGRGQGS-PBFVBANWSA-N 452.894 3.671 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3C2=O)no1 408665807 QHUWNSFPXOXLKV-UHFFFAOYSA-N 474.256 3.886 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 408666134 SJFYTQQWMYDBQK-CQSZACIVSA-N 450.413 3.639 0 40 JHAB Cc1cccc(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 408674101 YJOAGDKTPFFEPH-MNUQHFOJSA-N 472.541 3.964 0 40 JHAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC(=O)O 408796901 FDBYDBHEYBNJPJ-UHFFFAOYSA-N 463.919 3.974 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)c(OCC)c2)C1=O 409014174 GCHVHKLYSIYBHI-GMROUXNLSA-N 458.330 3.844 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 409052688 HRXCOOOFRPFZNI-UIOOFZCWSA-O 471.581 3.558 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)NCc1ccccc1 409156727 SZFOXCBWZWZAOC-UHFFFAOYSA-N 481.622 3.525 0 40 JHAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585285993 GIUOKJHKWZCTDI-MKYKQAKUSA-N 480.649 3.666 0 40 JHAB Cc1nnnn1-c1ccc(F)c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)c1 594494239 GGRVRKNMHZTRGC-GOSISDBHSA-N 468.492 3.673 0 40 JHAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4ccnc4C)c3)CC[C@@H]2O)c1 643550767 ICEVJIWEXONZCY-VMPREFPWSA-N 493.648 3.963 0 40 JHAB O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1ccccc1F)CC2 643589701 XWGBEFMACIRNJB-UHFFFAOYSA-N 463.557 3.689 0 40 JHAB O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1 831037 MSSBDMZPMQNERW-UHFFFAOYSA-N 452.146 3.810 0 40 JHAB COc1ccc(-n2ncc3c(SCC(=O)Nc4cc(OC)cc(OC)c4)ncnc32)cc1 1346619 PGWHGPDUDKLEOW-UHFFFAOYSA-N 451.508 3.572 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 1353095 NHKQOMYOAXCVIF-UHFFFAOYSA-N 454.958 3.856 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N(C)C3CCCCC3)c1)CC2 2664645 XWVZOAABEUOVHU-UHFFFAOYSA-N 472.607 3.856 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(F)ccc4F)cc3C2=O)cc1 3293854 ZGBBVTHNLCEKKM-UHFFFAOYSA-N 480.423 3.960 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cccc(OC)c1)n2CC 6095362 YDJWFSIMAXSKBX-UHFFFAOYSA-N 476.624 3.826 0 40 JHAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 8709665 SNHCZBCCBVWRMJ-LLVKDONJSA-N 492.026 3.816 0 40 JHAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8733770 FBAXWPKSZFKBEV-HXUWFJFHSA-N 459.593 3.693 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(S(=O)(=O)NCCc2ccc(F)cc2)ccc1C 9254310 KAXGXFDPGYUUJM-UHFFFAOYSA-N 499.564 3.874 0 40 JHAB C[C@@H](c1nnc(SCn2nnc3ccccc3c2=O)n1-c1ccc(F)cc1)N1CCCCC1 9285784 FMWQSQYINLNSCP-INIZCTEOSA-N 465.558 3.808 0 40 JHAB CCOc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccccc1 9382137 XZUJKMNLORELSF-QHCPKHFHSA-N 499.614 3.997 0 40 JHAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9465632 NGLNBMQPFDEHIH-UHFFFAOYSA-N 454.571 3.695 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)C1=O 9467294 RTCFGPYJPPBPGO-HHHXNRCGSA-N 483.528 3.501 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nnc2N2CCOCC2)cc1 9468926 OJDSUBVCNJINBY-FPOVZHCZSA-N 455.628 3.686 0 40 JHAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)CC1 9514089 HNXOTDVVCVQWCG-UHFFFAOYSA-N 454.958 3.569 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2)c1 9605291 HCEHWNRNSVPUCP-UHFFFAOYSA-N 458.555 3.620 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)/C=C/c3ccccc3)C(C)C)c2C)no1 9634521 WBBCSUVNFHUPPG-LCJITAHGSA-N 499.589 3.731 0 40 JHAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)c1ccc2c(c1)OCCO2 9691299 DBOWVLAAYUMYLU-SANMLTNESA-N 461.514 3.720 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)on2)cc1 9728454 XOCONSHRMDQIQL-UHFFFAOYSA-N 494.552 3.937 0 40 JHAB CC(=O)Nc1ccc(CC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 9909082 POCWHNZJRDDSJI-UHFFFAOYSA-N 495.557 3.788 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccnc2)cc1 9934091 AMDDAZZMNDIXBP-JOCHJYFZSA-N 472.501 3.625 0 40 JHAB CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9968762 MNUQOWDTFXBSMT-UHFFFAOYSA-N 499.658 3.931 0 40 JHAB CCOc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300323 YUNWDTOPGRMILB-UHFFFAOYSA-N 460.596 3.856 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 10541923 IYDCELVKMALLNK-UHFFFAOYSA-N 485.389 3.600 0 40 JHAB CCN(CC)[C@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)c1cccc(OC)c1 10917619 BOJDOOCCZRDPHV-HXUWFJFHSA-N 492.546 3.900 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2C)c1 10969015 KUCIGCCKDOXRCB-GOSISDBHSA-N 486.615 3.999 0 40 JHAB CCCCn1c(CSc2nccn2-c2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21 11395323 VEBPHPDJASGFSK-UHFFFAOYSA-N 471.608 3.970 0 40 JHAB COc1ccc(-n2c(C)nnc2SCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 12533791 FEDVMBJBDFURDZ-UHFFFAOYSA-N 494.646 3.631 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)nnc1-c1cccc(C)c1 12539260 FLZDRMOQRKQVSV-UHFFFAOYSA-N 462.478 3.952 0 40 JHAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)no1 12548691 KFHDRZNCRWNBNN-UHFFFAOYSA-N 482.547 3.513 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCC3)c1 12561152 DXTNJEJWOGQNDK-UHFFFAOYSA-N 463.357 3.853 0 40 JHAB COc1ccc(-c2noc(CN(C)C(=O)c3cccc(I)c3)n2)cc1OC 12654496 JSOVEUIKMRFOSR-UHFFFAOYSA-N 479.274 3.631 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 12788414 TVBGBAMGPSZQIG-QHCPKHFHSA-N 465.531 3.661 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)c2cccs2)c(=O)[nH]c(=O)n1Cc1ccccc1 12820848 GAYXQDXGUAYWHX-UHFFFAOYSA-N 450.564 3.766 0 40 JHAB Cc1c(C)c2c(OCC(=O)NC[C@@H](O)c3ccccc3)cc3c(c2oc1=O)CCC(C)(C)O3 12886751 XSVFTXATTVTBKY-LJQANCHMSA-N 451.519 3.742 0 40 JHAB biogenic O=C(Nc1ccnn1Cc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12986057 BUNYWEHSRCYKAX-UHFFFAOYSA-N 494.951 3.902 0 40 JHAB CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1OC 13030681 OIMZKYCIYOBSDQ-AREMUKBSSA-N 493.608 3.733 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3 13038431 VMJTTXWKLDBRLZ-UHFFFAOYSA-N 484.647 3.762 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NC2CCCCC2)cc1 13097841 KIHFLDVWGRCXEK-QGZVFWFLSA-N 474.579 3.515 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1C 13501658 YJXPYYYMNUFNFN-UHFFFAOYSA-N 468.554 3.967 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506625 UWIRYRFOVOGZGD-XMMPIXPASA-N 479.533 3.753 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)cc2N1 13566978 MVPXXBIGKFYXJZ-UHFFFAOYSA-N 486.509 3.923 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 13649794 XEQMLZSHSLDTRZ-UHFFFAOYSA-N 482.558 3.847 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13686392 VQYFWKAAGFDVAF-HSZRJFAPSA-N 483.565 3.939 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)NC(N)=N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 13688081 OMGCEXFUZSETOU-RUZDIDTESA-N 485.540 3.986 0 40 JHAB CC(C)n1c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O 14069014 KMSOBMOFCRBTCH-LJQANCHMSA-N 450.608 3.802 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)c1 14397275 YPJDPMYIPVSFAI-UHFFFAOYSA-N 457.640 3.815 0 40 JHAB CC1CCC2(CC1)NC(=O)N(C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)C2=O 14643948 JUGZRPVYYREWKM-MHVXWQKQSA-N 458.505 3.932 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OCC(N)=O 15082364 IKOIQSDFBUKUAW-CQSZACIVSA-N 470.478 3.599 0 40 JHAB COc1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1OC 15959177 PSOFKDCSPZESBL-ATIYNZHBSA-N 467.525 3.971 0 40 JHAB biogenic Cc1ccc(-n2ccn(CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)c2=S)cc1C 16875202 IOBCXXCCBFXSPW-NRFANRHFSA-N 473.668 3.888 0 40 JHAB NS(=O)(=O)c1cc(C(=O)O[C@@H](C(=O)N2CCCCC2)c2ccccc2)c(Cl)cc1Cl 19622192 GHSNZAQUVTYJGC-GOSISDBHSA-N 471.362 3.551 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Br)c1 20017745 OCLIDTXWMSHUAT-HNNXBMFYSA-N 451.386 3.727 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 20461519 QCJQBJPXTUUGQU-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB Cc1ccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2cc(C)cc(C)c2)C(=O)CS3(=O)=O)cc1 20577276 YDVXIHLXCRJALF-SANMLTNESA-N 460.555 3.773 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852145 PHSNYJIRTFEYBD-QGZVFWFLSA-N 471.514 3.759 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCC4)nc3c2=O)cc1 23108983 XWDCSNUIANCUSV-UHFFFAOYSA-N 493.545 3.529 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 23483111 CKIROOZCHBHPOL-HZPDHXFCSA-N 457.575 3.835 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(c4ccc(C(C)=O)cc4F)CC3)cc2)c1C 24652976 CAVGLNNILWYMMQ-UHFFFAOYSA-N 478.524 3.662 0 40 JHAB CCCc1ccc([C@@H](NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)c2cccs2)cc1 25536170 QBDJYBAACLHUNU-HSZRJFAPSA-N 461.595 3.656 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC(c2nc3ccccc3[nH]2)CC1 29268010 FGPJHAJBHRDOHH-UHFFFAOYSA-N 458.971 3.677 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccccc2)CC1 36370310 CSEFYVKZPKHWJA-YADARESESA-N 471.648 3.987 0 40 JHAB Cc1nn(C)cc1S(=O)(=O)N1CC[C@@H](C(F)(F)F)n2nc3nc(C(F)(F)F)cc(C)c3c21 36615265 HUZQMTPDPUQTTN-LBPRGKRZSA-N 482.410 3.503 0 40 JHAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Oc5ccccc5)cc4)cnc32)cc1 40478038 BUHMJOWMUIPXIC-UHFFFAOYSA-N 466.501 3.776 0 40 JHAB C[C@@H]1CN([C@@H](CNC(=O)c2ccc(N3CCOC3=O)cc2)c2c(F)cccc2Cl)CCO1 58133336 AUGLPAIBQCVYRV-QRWLVFNGSA-N 461.921 3.628 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1 62588340 DOHCGIKOXOUUQK-AWEZNQCLSA-N 499.973 3.501 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccccc1F 71326926 DZRUUGHKELNZTN-UHFFFAOYSA-N 457.461 3.930 0 40 JHAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4ccccc4)cc32)n1 96156426 KTBNPLIXLDMVLF-QFIPXVFZSA-N 466.545 3.976 0 40 JHAB COCCCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(C)cc1C 100031076 ASSAXNOCJHRIIR-WATLYSKOSA-N 469.607 3.943 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)c1ccc(Br)cc1 100550313 ZWVGSWSQWIJEKM-PBFVBANWSA-N 480.314 3.800 0 40 JHAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 139087830 WITDULFVEIKHDC-UHFFFAOYSA-N 454.523 3.962 0 40 JHAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(Cl)c1 139103605 HVKFFHBLZSOQFE-CMPLNLGQSA-N 450.326 3.520 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222649086 ZUQRMIUONOUWCP-HSZRJFAPSA-N 491.629 3.558 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)s2)cc1 222803176 LNWVYOJXTOVBTM-HNNXBMFYSA-N 460.581 3.624 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223019956 QLVUNYBMRFNIDB-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223551623 BRAMNXJWVQGCDL-QFIPXVFZSA-N 493.629 3.744 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223670571 JQLXRFGABLOZSA-YADHBBJMSA-N 465.531 3.884 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(C)cc2)cc1OC 223717312 RCTWUBPHPVMWLL-UHFFFAOYSA-N 498.601 3.541 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223763312 IDCQGKGCPGJMIH-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(C)(=O)=O 224608281 DXEHRKKVZYKGGL-UHFFFAOYSA-N 460.581 3.707 0 40 JHAB CN(c1ccc(Cl)c(C(=O)NCc2ccccc2CN2CCCCC2)c1)S(C)(=O)=O 224848502 JZJBSUQAFBAXSY-UHFFFAOYSA-N 450.004 3.652 0 40 JHAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(CC(=O)N2CCCC2)cc1 225998195 TYCAPVSOOCLDKP-UHFFFAOYSA-N 483.634 3.814 0 40 JHAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)C[C@@H]1Oc1ccc(F)cc1 257279448 OGSKSTOBJKHCGS-AZGAKELHSA-N 472.557 3.856 0 40 JHAB Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(C(=O)c3cnc(N(C)C)nc3C)CC2)on1 257293522 QPWFPIOGLFAGEV-UHFFFAOYSA-N 463.586 3.922 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257297025 RFLCNVYCOJXWOO-LJQANCHMSA-N 458.518 3.837 0 40 JHAB COc1cc(CCC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)on1 257314584 UXPRAUFCQPUGFM-DCSNJQJVSA-N 484.549 3.771 0 40 JHAB O=C1CCCN1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257321017 VZSIFDFSJGZFFA-UHFFFAOYSA-N 490.044 3.743 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1C 408613376 WRTQKDXUOGTCJM-IBGZPJMESA-N 457.596 3.723 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408641474 LSYBRGAOJLVKRF-XPGWFJOJSA-N 496.947 3.987 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408666784 SMCIBHKCOBRBPE-HDICACEKSA-N 452.894 3.900 0 40 JHAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702282 APKIRNSENCIFIY-NSHDSACASA-N 478.876 3.923 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 408863418 MOMJWETWLKFOPE-WLGHQHAYSA-N 493.629 3.542 0 40 JHAB Cc1ccc(CN(CC(=O)NCC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 409080816 OKKGMLOMSMCXFU-UHFFFAOYSA-N 453.402 3.721 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 409327359 JGSDTSAVAFWHDX-UHFFFAOYSA-N 452.565 3.820 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1 409335647 YAHSVUYEGQUJSJ-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)C3CC3)C2)cc(C)c1Cl 585286767 INIOPMIIHHEKMR-VWLOTQADSA-N 463.018 3.728 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 879729 GLTRCSYHJPJKSL-OAQYLSRUSA-N 453.564 3.923 0 40 JHAB CCc1ccc(OCC(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc(C)cc3)n2)cc1 1372774 BBTQGIYKRYNATG-UHFFFAOYSA-N 470.533 3.867 0 40 JHAB COc1cccc(C(=O)OCCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 1514455 HNBPYUCULDCGPA-MQSUGXTHSA-N 453.494 3.744 0 40 JHAB COc1ccc(C(C2C(=O)OC3(CCCCC3)OC2=O)C2C(=O)OC3(CCCCC3)OC2=O)cc1 2440835 YHLKINULDOTVID-UHFFFAOYSA-N 486.517 3.532 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)sc2c1CCC2 3421465 RTWIIRJRIIURPH-LBPRGKRZSA-N 489.648 3.566 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 4400383 SVTRRWAKUXPVRL-HSZRJFAPSA-N 492.511 3.807 0 40 JHAB aggregator CCOC(=O)[C@H]1S[C@]2(C(F)(F)C(F)F)C[C@@]1(O)c1c(c(OC)c3occc3c1OC)O2 6552618 HSTSJRSSHFKGQN-OLMNPRSZSA-N 466.405 3.695 0 40 JHAB CCCc1ccc(-c2nc(NC(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)sc2C)cc1 8755225 VWMJAGQRYJFQSV-UHFFFAOYSA-N 481.622 3.871 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)cc1 9262324 INLKJARFAOCKKX-HZHRSRAPSA-N 484.512 3.544 0 40 JHAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc2ccccc12 9306314 HKBWCLIOHKTPKY-UHFFFAOYSA-N 483.565 3.525 0 40 JHAB COCCCN(Cc1ccccn1)C(=O)c1cn(C2CC2)c2c(OC)c(F)c(F)cc2c1=O 9423771 AGYJZWBAONFPAZ-UHFFFAOYSA-N 457.477 3.697 0 40 JHAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)NC(=O)N[C@@H]3CCCC[C@@H]3C)nc2s1 9507937 USBAYRSDMDJBNQ-WMLDXEAASA-N 480.656 3.554 0 40 JHAB CCCCn1c(CSc2nnc(-c3ccccc3C)n2C)nc2cc(S(N)(=O)=O)ccc21 9669908 ZNVQVYQNDZMHPS-UHFFFAOYSA-N 470.624 3.880 0 40 JHAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9904005 MVNDPGAXTHWOKX-LJQANCHMSA-N 473.576 3.571 0 40 JHAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NCCC1=CCCCC1 11411368 HIFLXJKCYUIIAM-KRWDZBQOSA-N 466.575 3.552 0 40 JHAB CC(=O)c1cccc(OC[C@H](O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)c1 12506655 UQGSEIGBGLGMFW-HXUWFJFHSA-N 464.543 3.653 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2c1C 12566884 BRPQJTGNUPAYGX-FTGWLVSGSA-N 470.577 3.851 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc1 12755678 LLTWPUKGKHZIHY-UHFFFAOYSA-N 453.568 3.564 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21 12783639 YBEQZVBPXZOWPB-CYBMUJFWSA-N 450.322 3.595 0 40 JHAB COc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)cc1S(=O)(=O)N(C)C 12796114 XJFYSVQCYMNLHU-DEOSSOPVSA-N 485.631 3.593 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 13040216 LAYDNCHJHFSXSK-RDPSFJRHSA-N 461.672 3.736 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccccc1C 13508903 UPMWXMUESXKCRI-MHZLTWQESA-N 485.588 3.839 0 40 JHAB COc1ccc(CCNC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)cc1OC 14242001 PEUCIEJFWOCBKD-HXUWFJFHSA-N 463.372 3.580 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1 14277250 FWTSFYLJAQFZJU-UHFFFAOYSA-N 494.402 3.560 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(I)cc2C)cc1 14400988 KJMXZMSIQVNYAL-UHFFFAOYSA-N 458.321 3.638 0 40 JHAB O=C(CCN1C(=O)c2ccccc2C1=O)NCCSCc1ccc(Br)s1 15480043 IWYBCHHLURPAFS-UHFFFAOYSA-N 453.383 3.546 0 40 JHAB CCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1ccc2ccccc2c1 16678340 SHJFKHBWYXHXCH-UHFFFAOYSA-N 465.619 3.816 0 40 JHAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1C 19234244 BNUYWWRNXDWPPJ-XMMPIXPASA-N 472.593 3.555 0 40 JHAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(I)cc2)o1 19928451 FZRLZLWKWHKINV-UHFFFAOYSA-N 497.314 3.993 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20019595 UOIRSFUGNDZKFS-HUUCEWRRSA-N 469.401 3.782 0 40 JHAB CCOC(=O)[C@@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20057809 KHMVVUUCVUWKIA-CYBMUJFWSA-N 458.609 3.999 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 20239617 PLKXNSVITYGMDQ-UHFFFAOYSA-N 454.548 3.501 0 40 JHAB Cn1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc2c(=O)n3ccccc3nc21 20312286 FOVITOFOTYGGHV-UHFFFAOYSA-N 477.568 3.734 0 40 JHAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)cc1 22231719 JSIYEQWDDFEVBJ-UHFFFAOYSA-N 482.558 3.750 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)[C@@H]3CC=CCC3)s2)c(=O)n(-c2ccccc2)n1C 23271103 UZAQKVWVZFIQKU-HZPDHXFCSA-N 498.634 3.750 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OCC 23532807 GVUKLLRJYJDUEB-UHFFFAOYSA-N 485.556 3.572 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)ccc1C 24247063 MAAAEGOKMSNFBR-UHFFFAOYSA-N 466.503 3.725 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCCC1 26115001 SSWFCZOFPOARDJ-UHFFFAOYSA-N 461.609 3.584 0 40 JHAB CC(C)[C@H](NCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1cccs1 29202708 BTQSBYRXZCFNSR-QFIPXVFZSA-N 482.572 3.837 0 40 JHAB Cc1cc(I)cnc1NC(=S)NC(=O)c1ccccc1Br 32125314 DDZYLCMUUVAEAO-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB O=C(c1ccccc1Cl)N1CCN(C(=O)c2ccccc2I)CC1 32482878 CYGPBIZTQLAPCD-UHFFFAOYSA-N 454.695 3.543 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 32721473 IIDDHBRGMCKKER-UHFFFAOYSA-N 475.574 3.822 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)cc1OC 38487320 QHZYVZUBKCYCFI-UHFFFAOYSA-N 484.512 3.635 0 40 JHAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 38752858 MJJISBGOOWMWQH-UHFFFAOYSA-N 450.988 3.549 0 40 JHAB CCN(CC)c1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cn1 40146769 WYHIPLKCQLIXEB-NTEUORMPSA-N 454.552 3.651 0 40 JHAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N[C@H]1CCCc2c1cnn2C(C)(C)C 40157429 BPJSUMSNZGINQH-BBRMVZONSA-N 472.533 3.518 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)c(N(Cc3ccc(F)cc3)C(C)=O)nc3ccccc32)c1 64791423 CTRFNEIUEVWSDW-UHFFFAOYSA-N 474.492 3.736 0 40 JHAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)NCc1ccc2c(c1)OCO2 67217690 YAVLUGHJMSFNJP-UHFFFAOYSA-N 487.509 3.863 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Br)c2=O)c1 67217893 MTDYWAOFUUOTJZ-UHFFFAOYSA-N 484.375 3.601 0 40 JHAB Cn1cc(OCc2ccc(Cl)cc2)c(=O)cc1C(=O)N1CCN(Cc2ccccc2)CC1 71286548 JCVCKESKIWJGHZ-UHFFFAOYSA-N 451.954 3.576 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 95100966 HOHJVODZFIUPPZ-XMMPIXPASA-N 451.542 3.952 0 40 JHAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 95117106 KNPPRZUEZRSNHF-QFIPXVFZSA-N 472.538 3.728 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cccc(Br)c3)C2=O)cc1 96551212 LDOKAXBSSALRBN-GZTJUZNOSA-N 461.337 3.924 0 40 JHAB CC1=C[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 101480256 FFZPMNKNCANKIU-KGZUAYNTSA-N 476.960 3.977 0 40 JHAB COc1cccc(C(=O)[C@@H]2C(c3cc(OC)ccc3OC)=NO[C@]23C(=O)Nc2ccccc23)c1 102899096 DWNJPNCWJZPCAM-NVQXNPDNSA-N 458.470 3.793 0 40 JHAB O=C1Cc2cc(S(=O)(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)Cc3ccco3)ccc2N1 103452299 KLAZFXHJJIJDNZ-UHFFFAOYSA-N 493.463 3.623 0 40 JHAB CN(C)S(=O)(=O)c1ccc(CCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 222883091 XAOGXJVIKRHIPK-UHFFFAOYSA-N 475.014 3.690 0 40 JHAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(C(C)C)c3)n2)cc1OC 223600952 ZTWJBYJMIPDPJW-UHFFFAOYSA-N 461.540 3.707 0 40 JHAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224497350 PKMDOWYWGDUESA-HSZRJFAPSA-N 452.532 3.736 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(CN4CCCCC4)cc3)C2)cc1 224539668 VWQQXENASOLMRW-XMMPIXPASA-N 469.651 3.698 0 40 JHAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)ccc1OC(C)C 224570492 DNIHDPLCWOJDMM-UHFFFAOYSA-N 496.998 3.718 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 224634235 PPVAZQWDMYIMGQ-QFIPXVFZSA-N 493.629 3.825 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C 224658484 PKVHOBFJBLQUDW-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(SCC(C)C)s3)CC2)c1 224756764 FSYXKQSUGAKXEP-UHFFFAOYSA-N 468.670 3.775 0 40 JHAB COc1cc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)c(OC)cc1Cl 224887464 PYEZZWMWOSKSEP-UHFFFAOYSA-N 482.864 3.661 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1 224958068 MLLHICYKMROWSG-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(OC)c(C)c1 225274347 YMAXIHDMRABEST-JOCHJYFZSA-N 474.623 3.997 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 225315866 ALVGPZNMYWIARI-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)c1 248272787 QVXXJVBSOVGTHV-BJESRGMDSA-N 460.530 3.834 0 40 JHAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)Cn3c(=O)n(C)c4ccccc43)o2)c1 257265443 LYRJPKZHRZTYLY-HSZRJFAPSA-N 460.534 3.681 0 40 JHAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCOC[C@H](Cc2cccc3occc23)C1 257291682 QIDVVILMNVZZIE-LJQANCHMSA-N 468.575 3.694 0 40 JHAB Cc1ncc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCCCC3)C2)cn1 257305684 SRARRSGRRSHVFN-AVRDEDQJSA-N 456.974 3.751 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)C(C)(C)NC(=O)c3ccccc3)C2)cc1 257329719 XLFHOBYCRSYVCQ-HXUWFJFHSA-N 473.577 3.649 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 408584761 UQBNIUAOPIEPJV-NRFANRHFSA-N 466.603 3.724 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3)C2)c1 408615543 QLMKWJVRIQDCFV-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)c(C)c1 408616160 WQEGDAKMDVRDEU-FQEVSTJZSA-N 475.545 3.892 0 40 JHAB Cc1ccc(CN(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 408623473 RESSBDZMKGRSAM-UHFFFAOYSA-N 468.623 3.514 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)cc1 408650285 MESMTVRRAXZHMN-UYAOXDASSA-N 466.921 3.930 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1 408651235 CSWWZGZDPAZMNE-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB CC(C)c1noc(CNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)n1 524729647 BVQNJSOEPDVVIS-OAHLLOKOSA-N 477.473 3.572 0 40 JHAB biogenic COc1cc2cc(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 896106 QZUKEGSBERLNEA-UHFFFAOYSA-N 475.014 3.959 0 40 JHAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccccc2)cc1 919578 RWBXHSXWVZRWLT-UHFFFAOYSA-N 492.553 3.699 0 40 JHAB O=C1C[C@](/C=C/c2ccccc2)(C(=O)NC2CCCC2)N1c1ccc(S(=O)(=O)N2CCCC2)cc1 1378814 SERWFGDHQLZNLB-NUKGXUILSA-N 493.629 3.719 0 40 JHAB aggregator Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1Cc1ccccc1 2277822 TWEZOFANBBJQRE-UHFFFAOYSA-N 451.486 3.874 0 40 JHAB CCN(CC)C(=O)CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21 2491609 GOBDVAUGDXEXKX-NDEPHWFRSA-N 468.557 3.823 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC 2617999 SBGZFYGHHSFOGC-UHFFFAOYSA-N 468.531 3.887 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)CCCc2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 2624696 PYISDGUYAQPNHW-QGZVFWFLSA-N 478.574 3.987 0 40 JHAB O=C(c1cc(F)c(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2663441 SKRHVTSESHPJOY-UHFFFAOYSA-N 452.429 3.543 0 40 JHAB O=C(CCn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCCc1ccc(Cl)cc1 2687657 BLKFLSDANOIFEF-UHFFFAOYSA-N 485.968 3.815 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc32)c(OC)c1 2693079 SVHGQUVLNLGYLW-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB COCCNC(=O)c1ccc(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1 3052205 NSLIJWCZMWSFHP-UHFFFAOYSA-N 473.554 3.737 0 40 JHAB COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1 4258991 TVQKGDOSXKXCSU-DLBZAZTESA-N 478.574 3.751 0 40 JHAB biogenic,in-vitro CCOc1cc(NC(=S)NCCCN(C)C)c(OCC)cc1NC(=O)c1ccc(OC)cc1 6089673 CCRFBLURPQVERK-UHFFFAOYSA-N 474.627 3.983 0 40 JHAB Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 8734665 UXXDZQIOARIFIA-UHFFFAOYSA-N 451.523 3.709 0 40 JHAB CC(C)[C@@H](C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789126 ZFAFNVNBKLMKCY-LVXARBLLSA-N 462.525 3.684 0 40 JHAB biogenic CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccccc2C)cn3C2CC2)CC1 8899890 FEBAZHNNDJFTRG-UHFFFAOYSA-N 462.525 3.705 0 40 JHAB Cc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1 8934437 HXURNJUCAIJOSJ-UHFFFAOYSA-N 469.339 3.654 0 40 JHAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)cc1C 9198808 ZPJCXMJZPMPGDQ-IBGZPJMESA-N 498.630 3.619 0 40 JHAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1ccc(F)cc1 9226227 AISWIXRQMHPWNQ-INIZCTEOSA-N 467.522 3.574 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1 9283689 DLPUIUHPKYPBMI-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1OC)n2CC 9285073 RJJZTCDWSBMOHR-UHFFFAOYSA-N 458.584 3.667 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2ccc(I)cc2)c1 9402829 INOAXFHQQUKRMG-UHFFFAOYSA-N 465.320 3.615 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCCC2 9599719 OANDPEUJURIMKS-UHFFFAOYSA-N 475.636 3.804 0 40 JHAB Cc1nnc(NC(=O)NC[C@]2(C)C[C@@H](NC(=O)Nc3nnc(C)s3)CC(C)(C)C2)s1 9684677 UJAJSJBQDNCILF-KPZWWZAWSA-N 452.610 3.535 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2ccco2)nc2ccccc12 9714151 SZCKIADLYYZPOK-UHFFFAOYSA-N 463.515 3.768 0 40 JHAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc2c(c1)OCCO2 9730190 KGJXVNWRJZIWDJ-NRFANRHFSA-N 469.519 3.842 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9783309 HGSMMLDJPCEZJF-GOSISDBHSA-N 462.531 3.918 0 40 JHAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1cnn(Cc2ccccc2)c1 9783541 MOCAYCKJJLIBHC-UHFFFAOYSA-N 469.471 3.601 0 40 JHAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCOc3ccccc3C)c3ccccc32)cc1OC 9926328 FKHJGLREYFIEBD-HHHXNRCGSA-N 461.514 3.898 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3[nH]2)sc(C(=O)N(CC)CC)c1C 11226693 HOOOJYKCUBPTSY-UHFFFAOYSA-N 485.562 3.992 0 40 JHAB COc1ccc(Nc2nnc(-c3ccc(NC(=O)C(=O)NCc4cccnc4)cc3)s2)cc1 11797221 FQZCAGSCKMQUSG-UHFFFAOYSA-N 460.519 3.607 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)NCc2ccccc2CN2CCOCC2)s1 12545332 GBIRZUAYGZBDAS-UHFFFAOYSA-N 485.635 3.531 0 40 JHAB CC(C)c1ccc(-c2nnn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1 12641991 ONBVKSWAQOUCQI-UHFFFAOYSA-N 458.488 3.831 0 40 JHAB Cc1sc2ncn(CCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c(=O)c2c1C 12847353 MLEOPBMAUOVQKC-UHFFFAOYSA-N 454.533 3.956 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(OC)c1 12976777 UZADMMAJWBCVJJ-UHFFFAOYSA-N 454.548 3.801 0 40 JHAB O=C(CSc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1F)NCc1ccco1 13039109 WBYIOCMXBXNIER-UHFFFAOYSA-N 460.458 3.762 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(C)n(-c4ccccc4C)c3=S)CC2)c(C)c1 13063545 YRSILCSWDRGWIQ-UHFFFAOYSA-N 471.652 3.601 0 40 JHAB Cc1cc(OCc2ccc(C(=O)NNS(=O)(=O)c3ccc(C(=O)O)cc3)cc2)ccc1Cl 13265025 DJHHHEPGZQPDLA-UHFFFAOYSA-N 474.922 3.549 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c1 13507376 PZGVXNRKICIYFA-VWLOTQADSA-N 474.561 3.855 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 14245696 XPAQNNHFCPBNMQ-NDEPHWFRSA-N 465.557 3.952 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCCCC1 14246405 DGJJMXDXZJBTKI-JOCHJYFZSA-N 483.590 3.773 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OCC 15718493 RJYCDKCTIXLWMT-UHFFFAOYSA-N 466.987 3.981 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC[C@H]2CCCO2)c2ccccc23)cc1 15943860 KVDJTPACMCHQCA-QGZVFWFLSA-N 451.552 3.825 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC[C@H](C(=O)OCC)C2)sc2c1CC[C@H](C)C2 15982014 SBDAJXJFPZMLAY-JYJNAYRXSA-N 450.601 3.652 0 40 JHAB COc1ccc(N2C[C@@H](NC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2=O)cc1 16047638 ZWTAOZKPDIHBPJ-DEOSSOPVSA-N 484.600 3.917 0 40 JHAB O=C(Cc1ccccc1Br)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18200042 KXTHRWNGOPHJRJ-UHFFFAOYSA-N 487.375 3.792 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 20009415 WBOLDCXTDRDBIO-NRFANRHFSA-N 472.994 3.863 0 40 JHAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 20012020 BYNJDNSIJFMHSE-UHFFFAOYSA-N 497.392 3.710 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 20023020 JPENJVVDBIIJMN-HNNXBMFYSA-N 466.987 3.826 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2cccc(Br)c2)cc1S(=O)(=O)N1CCCC1 20024779 LJFNNQINFZGXHU-AWEZNQCLSA-N 467.385 3.733 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N[C@@H]1CCCc2ccccc21 20459677 DDDOREUMIIPUEL-HSZRJFAPSA-N 496.560 3.986 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 20570147 IJRHXTYLZFFPFV-UHFFFAOYSA-N 485.587 3.788 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)c3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 21173452 NFIJVKIPUHSWCE-RBSFLKMASA-N 483.945 3.705 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2ccc(F)cc2)cc1 21176482 VYSQDKRDXXEFCR-QHCPKHFHSA-N 463.509 3.708 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)[C@H]1c1ccc(OC)cc1 21502373 ISFVOJAUUVLPKZ-ATIYNZHBSA-N 477.561 3.565 0 40 JHAB C[C@@H](c1nc(N2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 22053225 KKJMUQNZTDKGEP-IBGZPJMESA-N 483.613 3.827 0 40 JHAB CN(C)c1ccc([C@@H](CNC(=O)Cn2c(=O)n(C)c3ccccc32)c2c[nH]c3ccccc23)cc1 22144317 CEISLAWCUYLSNM-JOCHJYFZSA-N 467.573 3.836 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22415649 UFVOCAYKVXLOKC-MRXNPFEDSA-N 463.987 3.519 0 40 JHAB CCOc1cccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1 22913786 BNGWVYUJHPYJAH-UHFFFAOYSA-N 479.602 3.844 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 22933276 UPVRHUPHPKPAFM-XMMPIXPASA-N 475.589 3.783 0 40 JHAB COc1cc(OC)c(OC)cc1CNC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 23323846 VUGRBPWLMTWUIJ-NFRJURENSA-N 456.583 3.536 0 40 JHAB CN1CCN(c2ccc(Cl)cc2NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1 24476099 VGBOTBLHQGBZLL-UHFFFAOYSA-N 486.041 3.771 0 40 JHAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccnc(N2CCCC2)c1 26000875 ALVZFBSJAJWGKY-KRWDZBQOSA-N 450.486 3.820 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 26118534 UYUSIMYUNJZZEX-UHFFFAOYSA-N 462.637 3.810 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 27146185 FROUUUJISHJWJL-JOCHJYFZSA-N 455.580 3.664 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCO[C@H](c2ccc(F)cc2)C1 29112490 XAADIVMYTARMGN-VWLOTQADSA-N 480.561 3.786 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 30858220 SBALRNMVFGPZIS-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2cc(C)cc(C)c2)cc1OC 30872088 IAJKCPFQRIJHOV-UHFFFAOYSA-N 460.596 3.917 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(C)c2-n2cccc2)cc1 32933311 DSODURGDOBVXTN-UHFFFAOYSA-N 469.563 3.612 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](COc2ccccc2F)c2ccccc2)C1=O 32936655 FCZHTEUXKQLLOI-AMGIVPHBSA-N 475.520 3.919 0 40 JHAB O=C(Cn1nc2c(Sc3ccccc3)nccn2c1=O)Nc1ccc(Br)cc1F 33309412 GLUGCAJSZOHWQQ-UHFFFAOYSA-N 474.315 3.583 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 35973910 QCTVBPGGKXXLIB-HSZRJFAPSA-N 464.547 3.521 0 40 JHAB CC[C@H](NC(=O)CCNS(=O)(=O)c1cccc(C(C)=O)c1)c1ccc(Br)cc1 36758550 BEDYYARTVCMQLM-IBGZPJMESA-N 467.385 3.588 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 37207189 ZCZVSYDOHLGCSR-IZHWHUGBSA-N 464.547 3.629 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 39757712 XGZMSRXNDAUQIQ-UHFFFAOYSA-N 459.949 3.802 0 40 JHAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1C(F)(F)F 40142378 ZAEOPNZRVHNLKL-NXXSPTCGSA-N 450.413 3.990 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)NCc3ccc(OC)cc3)c2)c2c(c1=O)CCCC2 46027606 BLRFGZGVKZAQKE-UHFFFAOYSA-N 467.591 3.605 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 59437449 RURPAQZKGMGLBX-FNUHDPNESA-N 484.021 3.796 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)C2CCCCC2)cc1OC 59942121 SSZFUBMVDSBQSW-UHFFFAOYSA-N 474.579 3.869 0 40 JHAB COC(=O)c1cc(NCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)cc(C(=O)OC)c1 62376481 JJNJSKXKNZOGMM-QFIPXVFZSA-N 491.500 3.651 0 40 JHAB CN(C(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)c1cccc(Cl)c1 67208293 IYCNBPJSIXFVCQ-UHFFFAOYSA-N 472.730 3.637 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1ccc(F)cc1Cl 67219195 PSHILWBHVVEWRF-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)N[C@@H]5CCc6ccccc65)CC4)c3CO2)cc1 97943767 CDBOWIPKDAZSTN-NOZRDPDXSA-N 485.588 3.514 0 40 JHAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)n2CC 100821021 QLSVRVSDHCUIDB-VHXPQNKSSA-N 489.619 3.671 0 40 JHAB CCOc1ccc(S(=O)(=O)/N=c2/sc(C=O)c(Cl)n2-c2ccccc2OC)cc1 102931281 DQDHGFAFNJVLCK-XUTLUUPISA-N 452.941 3.702 0 40 JHAB O=c1ccn2c(n1)O[C@H]1[C@@H](O)[C@@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12 170591568 XSZVJNIRTFTTED-DNZIZEQUSA-N 452.510 3.687 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222669905 DCDNMLKSPTVIIN-IBGZPJMESA-N 491.629 3.704 0 40 JHAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c1 222779025 FUBHOCFIWZQSRA-UHFFFAOYSA-N 450.560 3.750 0 40 JHAB COCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222801721 XCWZMLHBFAROLC-MRXNPFEDSA-N 453.366 3.942 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCSc3ccc(Cl)cc3)s2)cc1 223142798 VPPKGHXNQIPXDF-UHFFFAOYSA-N 469.013 3.823 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224361669 FQVZWFIEEBXMHB-UHFFFAOYSA-N 455.407 3.894 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 224988302 PGULQOKNRDEUFC-UHFFFAOYSA-N 491.919 3.600 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4cc(C)ccc43)s2)cc1 225038078 BQSHDHDHMKAKRP-KRWDZBQOSA-N 472.592 3.988 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1 225498865 MERDLFDNHWIZNT-RPWUZVMVSA-N 454.559 3.879 0 40 JHAB COc1ccc(CCCN2C(=O)CCc3c(C)nc([C@H]4CCCN(C5CCNCC5)C4)nc32)cc1 257200033 ABSVTGRIDTXLNC-QFIPXVFZSA-N 477.653 3.637 0 40 JHAB CCc1nccn1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257247604 IZRGTPVQRGNWHH-DHLKQENFSA-N 492.595 3.929 0 40 JHAB Cc1cc(C(=O)N2CCC[C@]3(CC2)CN(Cc2ccccc2)C(=O)O3)nc(N2CCCCC2)n1 257248314 JDBVVPWGVDBBIG-SANMLTNESA-N 463.582 3.793 0 40 JHAB CC1(C)CCC2(CCN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)CN1S(C)(=O)=O 257343015 ZRBKZTIMANSCHW-UHFFFAOYSA-N 461.550 3.560 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCOc3ccccc32)C1 260743286 ONHBVECBNIKQSZ-INIZCTEOSA-N 464.971 3.565 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1 408560058 ZWRBJVXCBGNDCJ-UHFFFAOYSA-N 450.988 3.798 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccc(Cl)cc4)cc3C2=O)s1 408684380 JUGRKEVTBWSICL-SNVBAGLBSA-N 455.879 3.729 0 40 JHAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409058087 SIGNIVLEKVLOMU-LTGPUSHMSA-O 460.529 3.974 0 40 JHAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C1=O 409237384 WJBNIPQPNXMBAQ-MHWRWJLKSA-N 478.286 3.791 0 40 JHAB Cc1nc(CN2CC[C@@]3(CN(C(=O)C4CC(C)C4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106459 NUPMHCUGQLXHBC-PCHMQVOASA-N 455.628 3.620 0 40 JHAB C[C@@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 604383127 NVGALWKFFANIGZ-OHSXHVKISA-N 462.521 3.728 0 40 JHAB biogenic,in-vitro CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)c3ccc4c(c3)OCO4)C2)C1=O 643561403 JLZXNEBSIBLTDI-MHZLTWQESA-N 464.562 3.902 0 40 JHAB CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1c1ccnc2nccn12 2037597088 AHZLFMIFLJCPHW-MOPGFXCFSA-N 453.518 3.668 0 40 JHAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 905980 RAHJPGIZAHNJMJ-DEOSSOPVSA-N 461.522 3.836 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918231 SMXFURWZAHLPDN-UHFFFAOYSA-N 470.572 3.998 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc12 927034 XOSBIWYREOAMNP-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB CCOC(=O)c1c(CNc2cccc(C(N)=O)c2)n(C)c2cc(Br)c(OC(C)=O)cc12 1082463 GAAAMQGBSFLZBN-UHFFFAOYSA-N 488.338 3.754 0 40 JHAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 1466157 CPNUXRAEUQVDDP-UHFFFAOYSA-N 473.554 3.792 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 2653162 XWAJPAGARFCWGU-UHFFFAOYSA-N 464.971 3.927 0 40 JHAB CSCC[C@@H](C(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 2653622 SENWOAFXDLFTLP-INIZCTEOSA-N 496.372 3.596 0 40 JHAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)nc2N)cc1C 2693654 KJJAOXDKQDQIKB-UHFFFAOYSA-N 462.984 3.893 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)c1 3244453 JNSHGBHMYOMUDM-UHFFFAOYSA-N 473.576 3.636 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2)CC1 8747362 GMAZJZCCFBABGL-UHFFFAOYSA-N 484.647 3.621 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 8816074 OTIJXFUIMFVWFC-TZIWHRDSSA-N 469.607 3.940 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)cc1)C(=O)O 8877773 WZOFYXICHCTAOM-AIYSXCBHSA-N 456.539 3.869 0 40 JHAB biogenic Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)C2=O)cc1 8936065 QQDCVCAFJTZYOU-AREMUKBSSA-N 491.569 3.828 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C(C)(C)C)cc3)CC2)cc1 8965606 KBPRVCWQVMTBAU-UHFFFAOYSA-N 474.623 3.589 0 40 JHAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1 9116574 JVLRGFULXGRODW-UHFFFAOYSA-N 469.497 3.913 0 40 JHAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1 9336694 FDEGWJRUZQZNKY-UHFFFAOYSA-N 470.378 3.991 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9339028 MPUSVBDIUAXSIF-JOCHJYFZSA-N 472.570 3.927 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3cccs3)C2)cc1 9380796 FCCDZLVJHVLALO-LJQANCHMSA-N 479.580 3.799 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)cc1S(=O)(=O)N1CCCCC1 9447007 XCWXZYAGPWZTGB-JOCHJYFZSA-N 495.601 3.742 0 40 JHAB Cc1ccc(-n2c(CCC(=O)OCC(=O)N3[C@@H](C)CCC[C@H]3C)nc3ccccc3c2=O)cc1 9562245 SZIMGBCSEIOOIQ-BGYRXZFFSA-N 461.562 3.959 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)C1=O 9580169 WERCTAQYXLLIAS-NDEPHWFRSA-N 470.573 3.519 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccc(Cl)c1 9662396 SOCKLFGNIMYKHI-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB CCCCn1nc(C)c(/C=C/C(=O)N(c2c(N)n(CCCC)c(=O)[nH]c2=O)C2CCCC2)c1Cl 9671684 RVXMMYGNHNTYBM-OUKQBFOZSA-N 491.036 3.866 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC[C@@H]1c1nc3ccccc3s1)n2C 9712236 JXJWYLSMYUHOKI-MRXNPFEDSA-N 452.584 3.560 0 40 JHAB C[C@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9730511 LUXPCVMHALLNCP-AWEZNQCLSA-N 499.062 3.736 0 40 JHAB CCc1ccc([C@H](NC(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)C(C)C)cc1 9758606 MNNQFJTXNXAIMK-XMMPIXPASA-N 489.638 3.679 0 40 JHAB O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCc1cccs1 9783744 IYXKEORBEGPCDB-UHFFFAOYSA-N 461.572 3.563 0 40 JHAB C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NCc1ccco1 9983018 LMPLBIKGKQMIBZ-INIZCTEOSA-N 463.563 3.650 0 40 JHAB COc1ccc(CCn2c(SCC(=O)NC3CC3)nc3sc4c(c3c2=O)CCC4)cc1OC 11475885 CQVNCCKAMCPROD-UHFFFAOYSA-N 485.631 3.577 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nnc2N2CCOCC2)c1 12636355 VDCUPUGYKVOWHI-HXUWFJFHSA-N 479.650 3.896 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)CC(=O)Nc1ccccc1C(F)(F)F 13002388 YBWVVEFDSOFKPU-UHFFFAOYSA-N 451.445 3.766 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13017792 XYAQDHDWDZIIAQ-NRFANRHFSA-N 499.662 3.710 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13031064 LDCJFOXISYYJJF-VWLOTQADSA-N 474.540 3.902 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 13031860 ZHQFJVJKPPETGI-HSZRJFAPSA-N 497.705 3.988 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1 13037920 YVHHMXXGOONBET-FQEVSTJZSA-N 487.691 3.863 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cc(S(=O)(=O)NCC(C)C)c(Cl)cc1Cl 13133722 MQEYZPJHILRAEL-UHFFFAOYSA-N 486.421 3.913 0 40 JHAB COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc2OC)cc1 13140030 FEBPEWMRYFPLAB-UHFFFAOYSA-N 472.538 3.524 0 40 JHAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1)NCc1ccco1 13501549 SKQCQRAEEWAPHB-UHFFFAOYSA-N 458.877 3.535 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13509406 RPKPOCXMYCFJMY-XMMPIXPASA-N 477.952 3.622 0 40 JHAB NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 13936143 ZVBZCXWETPSJQR-UHFFFAOYSA-N 497.023 3.597 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1 14083732 QSFLTVCJYQECIK-VWLOTQADSA-N 455.558 3.905 0 40 JHAB COc1ccccc1-c1nnc(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)n1C 14137066 YHUPGWUAGGJJPT-UHFFFAOYSA-N 454.947 3.947 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(Cl)cc(Cl)c2)c(=O)[nH]c1=O 14653292 GODXFPWEQJATLK-UHFFFAOYSA-N 451.310 3.666 0 40 JHAB COc1ccc([C@H](CC(=O)NCc2ccc(F)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936295 DSWYHYMNGJHXCC-QHCPKHFHSA-N 456.539 3.903 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1 20239230 ZPOUGUVJDBXHDZ-OAHLLOKOSA-N 457.017 3.553 0 40 JHAB COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)c(OC)c1 20267210 MWEICRLORSKQHX-UHFFFAOYSA-N 478.574 3.728 0 40 JHAB CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)NC3CCCCC3)N2C1=O 20643116 BQUIQNJSIRATHZ-LEWJYISDSA-N 497.665 3.912 0 40 JHAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1cccc(Cl)c1 20801692 OYMPSBYCNJGZJC-UXHICEINSA-N 475.376 3.522 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22918415 LUXLOJOQFBDXGY-UHFFFAOYSA-N 499.530 3.594 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(OCC)c(OC)c2)CC1 24715887 YYIMFXMEVDDYMK-JOCHJYFZSA-N 460.958 3.810 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 25828498 FPVGVVWTFRXULT-SDNWHVSQSA-N 473.570 3.501 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2nncn2-c2cccc(Cl)c2)CC1 26218990 RFUAAQXIEXJCOA-UHFFFAOYSA-N 499.980 3.619 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 30012892 NGMIAEFLIOLDON-UHFFFAOYSA-N 452.532 3.921 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 30871614 ZQTMSXFBSMGLHJ-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc2n1 32721890 LOCXZUGLEKRXQF-UHFFFAOYSA-N 481.574 3.744 0 40 JHAB CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(N)=O)c(OCC)c2)cc1 32787463 QVAWCXITMNQPHT-OQLLNIDSSA-N 488.338 3.656 0 40 JHAB CCOc1ccc(NC(=O)c2cc3ccc(Br)cc3[nH]2)cc1S(=O)(=O)N(C)C 40058985 LYABWTWFZMGGDF-UHFFFAOYSA-N 466.357 3.832 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nc3[nH]ncc3c2=O)cc1Cl 51316583 PXJPHHOISMDVMW-UHFFFAOYSA-N 484.969 3.568 0 40 JHAB Cc1cc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)o2)c(C)o1 56907294 ZPVHUWOTGMQJNO-UHFFFAOYSA-N 470.960 3.701 0 40 JHAB O=C(CN1CCCC[C@H]1[C@@H](O)c1ccccc1)Nc1ccc(I)cc1 58174236 JXRRIUVJRZTADX-ICSRJNTNSA-N 450.320 3.818 0 40 JHAB CCN(C(=O)CN(C)CC(=O)Nc1ccc(Br)cn1)c1cccc2ccccc12 58357188 XWBKLNFUSVMVQZ-UHFFFAOYSA-N 455.356 3.921 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccccc1 59246157 ACDWYKWADBASEE-BDPRQDHOSA-N 482.561 3.641 0 40 JHAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 62575509 OGODXZJNAPQEJJ-QDSKXPNFSA-N 491.698 3.577 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4OC)c3N)c(C)o2)cc1OC 67225380 FWSGGJOUSNKWRN-UHFFFAOYSA-N 478.509 3.540 0 40 JHAB COc1ccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@@H]2O)cc1 77263275 OLIZJZDGCSHGPC-WPFOTENUSA-N 467.522 3.632 0 40 JHAB biogenic,in-vitro Cc1cccc2cc([C@H]3SCC(=O)Nc4c3c(O)nn4[C@@H]3CCOC(C)(C)C3)c(=O)[nH]c12 96117099 LTMNJWPQWULUCO-AUUYWEPGSA-N 454.552 3.643 0 40 JHAB C[C@H]1CCc2ccccc2N1CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O 97993269 BRUNSLYEGSRDLV-YIRPMMGJSA-N 453.539 3.820 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 101467083 QQDNBAGDPOEDRE-FKKSXTGDSA-N 460.530 3.879 0 40 JHAB O=C(NCc1ccccc1)C1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 101490781 WUHAWEJURQTYMT-FQEVSTJZSA-N 460.361 3.654 0 40 JHAB Cc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1 101618440 YPQAEWBPCCEBFQ-QGZVFWFLSA-N 460.357 3.777 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2C=CC=NN21 103512929 YJRYARLSNWFHFR-GPJHCHHRSA-N 470.916 3.846 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 222548855 SUZKHEQQKAVGKU-FQEVSTJZSA-N 468.541 3.996 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 223166960 XMXLOMPZXPIYRC-FUHWJXTLSA-N 481.014 3.776 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN(C)C 223250203 WRCDYVDVJMFTPT-DHIUTWEWSA-N 463.607 3.583 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1C(C)C 223308599 RQKKFLZKJRWTOI-LJQANCHMSA-N 474.623 3.947 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 223678633 GBJQZONQHWZGBF-UHFFFAOYSA-N 483.428 3.708 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 224233497 GMBPYKHTRKDWPM-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 224311035 KAIXGWOPAUDXGV-OAQYLSRUSA-N 450.576 3.863 0 40 JHAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1 224366453 BTQRQGBGQVQWJV-KRWDZBQOSA-N 479.440 3.911 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(Cl)c(Cl)c1 224601179 ROAQCNBIDMFEKO-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1 224926227 ZNBFBPZANCLYJL-AWEZNQCLSA-N 461.034 3.731 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccc(Cl)cc2)cc1 226001279 LYBCCUYADBMTCO-UHFFFAOYSA-N 485.993 3.506 0 40 JHAB Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1 257262602 LMAVIVDMASXJPO-OAQYLSRUSA-N 473.577 3.962 0 40 JHAB Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)C2)cc(C)c1Cl 257271344 MXXXGUGCKIKDSN-AREMUKBSSA-N 488.028 3.767 0 40 JHAB CNC(=O)C1(CC2CCNCC2)CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)CC1 257335765 YLTUBBTYPAGMTQ-UHFFFAOYSA-N 467.585 3.763 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1C 260737220 KLTAPZDZWHATTC-KRWDZBQOSA-N 493.423 3.756 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260743630 NUODXGSOMCUDHB-IFXJQAMLSA-N 452.523 3.846 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCC2 408602005 BMWCLVPEYJMNKE-HNNXBMFYSA-N 464.609 3.824 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(OC)c3)CC2=O)cc1 408615094 LSOQPYXTEASCJE-IBGZPJMESA-N 473.529 3.625 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1C 408630402 TZUDTORJKKYJTA-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c(C)c1 408657394 JVWDCSSEMZDHLZ-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)c1 408657505 UJWFSDINIKTEPW-AZUAARDMSA-N 466.921 3.930 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccccc1OC 408661802 HWGVYAJERMCKBC-UHFFFAOYSA-N 463.328 3.921 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409098667 RASFABMAXPJPBJ-QFVBLGFASA-N 496.032 3.766 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC(=O)Nc1ccccc1 409213955 UQVFLDRBIUQAFZ-MTJSOVHGSA-N 498.557 3.948 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3C)CC2)c1 409312800 NPNMBGQMQVDUSH-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB O=C(COc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1)N1CCOCC1 409354856 BPMXKWDBBLZJPM-UNOMPAQXSA-N 458.923 3.819 0 40 JHAB Cc1ccc(F)cc1C(=O)N1CCC2(CC1)[C@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549167326 NXKKAELUNZIWGQ-DEOSSOPVSA-N 477.580 3.989 0 40 JHAB COc1cccc(C(=O)N(C(=O)c2cccc(OC)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 678106 XZJFGYOKMMFGBO-UHFFFAOYSA-N 471.513 3.989 0 40 JHAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)c(Br)c1 1104393 PWLCRQZPIPFGDE-HNNXBMFYSA-N 460.255 3.952 0 40 JHAB COc1cc(C(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc(OC)c1OC 1349260 PLCCDWJVWGUZCS-UHFFFAOYSA-N 457.527 3.937 0 40 JHAB COc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC 3224329 WCASAZKBKZTNGM-SNVBAGLBSA-N 489.739 3.964 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3404151 IYPYKXOWVXAFJM-UHFFFAOYSA-N 479.480 3.816 0 40 JHAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 4015563 MXDCALVQBWORSC-RPBOFIJWSA-N 490.556 3.520 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@H]2CCCO2)cc1 6136695 FRYOGVFMAGGFPO-LJQANCHMSA-N 467.547 3.643 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccccc3OC)c(=O)c2c1 6296476 ZNDLEXYCYGJEHN-UHFFFAOYSA-N 491.569 3.682 0 40 JHAB investigational CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 6545292 QVBYZHYDLHKJPR-CNSVBDKNSA-N 452.963 3.760 0 40 JHAB COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)NC4CCCCC4)[C@H]2C(=O)N3)cc1 8296545 UZMHQAUURRFJNP-GOTSBHOMSA-N 462.550 3.529 0 40 JHAB biogenic,in-vitro COc1ccccc1[C@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2nc(CCCO)nn21 8437187 FHNPMNHAPPRPPX-NRFANRHFSA-N 453.930 3.793 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N1CC=C(c2ccccc2)CC1 8710691 SVTHRHYMENUXDP-UHFFFAOYSA-N 461.591 3.512 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(Cl)c2c(c1)OCCCO2 8749164 QPMRUZQYOFBLFQ-UHFFFAOYSA-N 450.944 3.928 0 40 JHAB COc1ccccc1C(=O)NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 8824133 MWWPGVYLDRAPNR-UHFFFAOYSA-N 461.499 3.723 0 40 JHAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccco1 9095839 NLUQJSFGLOYQHM-GFCCVEGCSA-N 456.553 3.723 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(C)n1Cc1ccc2c(c1)OCO2 9283943 JIWMYMZTAZYXBL-UHFFFAOYSA-N 499.523 3.578 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9305045 AUBDUUHIGJMJFR-HXUWFJFHSA-N 481.578 3.854 0 40 JHAB O=C(CSc1ccc2ccccc2n1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9378800 ICSSKLDRZYGLKS-UHFFFAOYSA-N 468.538 3.854 0 40 JHAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)NC(=O)NCc1ccccc1 9444814 UYESGYNZPZXNMP-UHFFFAOYSA-N 452.923 3.804 0 40 JHAB COc1ccccc1N([C@H](C)C(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cccs1 9446104 ZOLUOKMJHQNFQW-QGZVFWFLSA-N 456.589 3.925 0 40 JHAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)NC(=O)N[C@H]3CCCC[C@H]3C)nc2s1 9507943 USBAYRSDMDJBNQ-PBHICJAKSA-N 480.656 3.554 0 40 JHAB CCOc1cc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)cc(OCC)c1OCC 9561448 COZDCKXNASRMOV-UHFFFAOYSA-N 482.581 3.926 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9591461 CIBOZYIQXHOMHN-UHFFFAOYSA-N 452.532 3.921 0 40 JHAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3cccc(NC(C)=O)c3)cs2)cc1OC 9659207 YVBOSWVZRQKSAE-UHFFFAOYSA-N 454.508 3.552 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3ccccc3n2CCOC)c1 9716270 XNSPXWVODBKTDU-UHFFFAOYSA-N 490.651 3.752 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccc2F)CC1 9730972 FVZQUXGLJFZIJQ-UHFFFAOYSA-N 465.550 3.540 0 40 JHAB CC(C)n1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nc2cc(Cl)ccc2c1=O 9792633 ARYXVKVWOVOZEW-UHFFFAOYSA-N 491.038 3.769 0 40 JHAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9829730 HOCJYTDKXOZIHS-UHFFFAOYSA-N 481.555 3.817 0 40 JHAB O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 9850398 FESQQAKXXKRZOP-UHFFFAOYSA-N 463.509 3.922 0 40 JHAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21)Nc1ccc(F)cc1 9856878 TVHIAFSJXCPKTE-UHFFFAOYSA-N 454.454 3.751 0 40 JHAB C[C@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c2ccccc2S1 9875370 HXTFHNJEIHXGPO-INIZCTEOSA-N 463.650 3.876 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1 9931833 CEHBTBBMMGTVNG-UHFFFAOYSA-N 450.520 3.754 0 40 JHAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O 9949465 QSTXMXNNGURPED-LJAQVGFWSA-N 499.567 3.876 0 40 JHAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10231961 LDKARIQAJDCOJF-INIZCTEOSA-N 464.696 3.958 0 40 JHAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12486473 GWLPHGRVPCMYDJ-QPPBQGQZSA-N 495.963 3.733 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 12559780 RSRXXOHWAMZNDK-SFHVURJKSA-N 450.848 3.728 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1C 12711048 MBZZCURRCIJKSI-FQEVSTJZSA-N 497.646 3.949 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(I)cc2)CC1 12748772 LKQUHRBOICVWBH-UHFFFAOYSA-N 477.298 3.798 0 40 JHAB CC(=O)CCc1ccc(OC[C@@H](O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc1 12943982 GTWQIIYGNPRRNZ-DEOSSOPVSA-N 469.541 3.934 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(c3ccccc3F)CC2)cc1 13505014 YMNGAZQEEVFHEE-VWLOTQADSA-N 476.531 3.920 0 40 JHAB COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(C(C)C)cc1 13507969 HUMJNFFDDKVANL-VWLOTQADSA-N 483.609 3.798 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccccc1Br 13572346 OIGAYHXECZTDNC-KGLIPLIRSA-N 478.437 3.687 0 40 JHAB O=S(=O)(c1ccccc1Cl)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 14042791 CHHYUWBSNPRDNV-UHFFFAOYSA-N 486.903 3.915 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1 15969770 NFNFNIQFJVKXLA-NLJXWPIHSA-N 485.971 3.546 0 40 JHAB biogenic CCCCc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 15987059 ZJIJUCARMJPKTK-HXUWFJFHSA-N 485.650 3.882 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1 19856139 CGOLPBMDNGVKDQ-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB CCN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930140 QXTDXQPZNCIANI-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB O=C(Nc1ccc(F)c(F)c1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008391 BKHXXMRPEPVQMN-GOSISDBHSA-N 452.429 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1C 20009266 LKYODRXXBVYJBB-LJQANCHMSA-N 478.492 3.949 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(OC)cc3)CC2)cc1C 20018357 YMBBJLLDTNPVSD-GOSISDBHSA-N 460.596 3.680 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20019431 XZISLVFEPVRKMP-HNNXBMFYSA-N 469.401 3.640 0 40 JHAB COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(Cc1ccc(OC)c(OC)c1)CO3 20623369 JAWMYEAHJYOMHV-UHFFFAOYSA-N 473.909 3.840 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(OC)c2OC)n2c1nc1ccccc12 20675346 VSYKFMGAUZJTSK-NHCUHLMSSA-N 451.523 3.969 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)nc2)[C@H]1c1ccccc1OC 21131714 MVGUFCGVNSPWCP-BKMJKUGQSA-N 479.625 3.561 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 21964670 CKVOICDURVIOKV-IBGZPJMESA-N 468.623 3.554 0 40 JHAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2sc(-c3ccccc3)cc12 22793234 OTBNYJSGNRVUBL-UHFFFAOYSA-N 460.559 3.698 0 40 JHAB NC(=O)CCn1c(C2CC2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S 22912538 KDWVPYWYOHCHHZ-UHFFFAOYSA-N 476.650 3.532 0 40 JHAB O=C(CN1C(=O)NC2(CCCC2)C1=O)OCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 23555834 WWJDRIJTDJTOHG-UHFFFAOYSA-N 485.949 3.877 0 40 JHAB CCCn1c(CCC(=O)N2CCC[C@@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 25042995 ONVGESSJMYUDMA-XMMPIXPASA-N 497.665 3.866 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(-n3cncn3)cc2)cc1 25442617 HGDVXBKYTCJZLF-VWLOTQADSA-N 481.512 3.811 0 40 JHAB O=C(NCCN1CCCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109869 QSVNVKOSMVILKS-KRWDZBQOSA-N 476.470 3.527 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)CCn3nc(C(F)(F)F)cc3C3CC3)sc2c1 28227881 GPDLFSXTZWDUBL-UHFFFAOYSA-N 458.487 3.821 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Cl 30752256 DEODYYUXKTZOML-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB COc1ccc(C(=O)N2CCN(C(=O)Cn3c(COc4ccccc4)nc4ccccc43)CC2)cc1 31132769 DMGMVUSQPYOZTG-UHFFFAOYSA-N 484.556 3.609 0 40 JHAB COc1ccc(CNC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1OC 33141735 GAFFZHKLOKTEOG-UHFFFAOYSA-N 460.577 3.829 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)c(Cl)c1O 33739589 VLHZHVOJBHGCFJ-XYOKQWHBSA-N 489.775 3.866 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 33828237 MCTRARLQZCPFJK-UHFFFAOYSA-N 488.013 3.972 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@H]32)c1 34847949 QVXXJVBSOVGTHV-MYDTUXCISA-N 460.530 3.834 0 40 JHAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl 36576539 VAYGHDOWFOPCDK-RHSMWYFYSA-N 457.383 3.668 0 40 JHAB CCOc1ccc(I)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1 36612643 ZCVRTTKOVLHTAA-IBGZPJMESA-N 491.329 3.634 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N3)cc1 40399895 HSRSXXBYBPCERB-ZDUSSCGKSA-N 474.304 3.893 0 40 JHAB Cc1cccc(Cl)c1NC(=O)Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O 40477177 ZGOQLTAGPAHWSC-UHFFFAOYSA-N 476.846 3.656 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O 67205501 VGGQKDOUQOJRMF-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67285979 UAMHNGDJMAYTFE-HSZRJFAPSA-N 453.489 3.925 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3)N2c2ccc(C)cc21 103460328 XKOMBGNMIFIQPY-WQPRPRDESA-N 456.542 3.632 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)CC2=O)cc1 111882689 NIXGHJQRUIYOHG-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222659253 NOVBSFRZHSJSNE-HUUCEWRRSA-N 481.412 3.883 0 40 JHAB COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 222860446 SFASUANEHWDCMK-UHFFFAOYSA-N 466.603 3.807 0 40 JHAB CC[C@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222889087 YPYTYLNHFDCZDR-GFCCVEGCSA-N 479.049 3.884 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 222935078 PQGKGIQMQDORAX-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2 223200836 KNCLNQFVOYVEHQ-UHFFFAOYSA-N 459.351 3.950 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c1 223250499 OIRJYISIYOHGGY-PKTZIBPZSA-N 463.607 3.583 0 40 JHAB COCc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 223711141 HVXAPOIMIBXNEP-UHFFFAOYSA-N 450.866 3.910 0 40 JHAB CCc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 223768428 AACRGIPWAKRGHH-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224273675 YGLRETAJWALVBG-TZRRMPRUSA-N 479.621 3.502 0 40 JHAB O=C(CSc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224355003 QCBDRQRIGMSHQR-UHFFFAOYSA-N 469.028 3.802 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 224387419 HLLKTTKGKNNCTH-XMMPIXPASA-N 472.651 3.809 0 40 JHAB Cc1cccc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 224681243 ZGLYTVCHUZMYBZ-HNNXBMFYSA-N 462.622 3.932 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccccc3Oc3ccccc3)S(C)(=O)=O)ccc21 225049403 JHEFZUHZKYMJPI-UHFFFAOYSA-N 483.571 3.797 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1OCC 225346271 HMVADGVGGGNPBG-INIZCTEOSA-N 466.625 3.704 0 40 JHAB COc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)c1 257256257 KKRYVJFMUSCGOS-LJQANCHMSA-N 456.506 3.878 0 40 JHAB COc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1 257332508 XXPFAPTURYNHCC-LJQANCHMSA-N 456.506 3.878 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 260728305 AHSGUEHQOHVEOV-RDJZCZTQSA-N 481.412 3.736 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260792305 NZFGXLNCIRPFOF-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260958047 KSRFPAPOSKTRQF-RTWAWAEBSA-N 487.666 3.655 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@H]2C1 408647905 XVTKQLSEZXUIDT-FUAMJQMHSA-N 460.530 3.566 0 40 JHAB COc1ccc(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)cc1 408652054 OBUQPBSEBAPUIV-PYSZQBSGSA-N 490.943 3.642 0 40 JHAB 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)c(C)c1 408674089 YINQYXCPIBBEQU-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408832147 RITWHKOXSPPKIN-WLGHQHAYSA-N 476.598 3.894 0 40 JHAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(OC)cc2)cc1 409057138 IUXNOHFELOGZBF-NTZHMZQUSA-O 472.565 3.843 0 40 JHAB CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409221505 RERSLWMDKMICMW-WOJGMQOQSA-N 474.922 3.957 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC 409369359 BLFBTJKBHALLFY-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB CN(C)[C@H](CNC(=O)C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)c1ccco1 524731508 AHFQGMIEERXPAE-FXAWDEMLSA-N 490.512 3.761 0 40 JHAB biogenic COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 628345 MIJLLHFFAJPISL-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB CCOc1c(Br)cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc1OC 959404 COCKZRFJQPPZAL-INIZCTEOSA-N 451.321 3.688 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)cc2c1 1373267 LYTXZBXEHVBBDG-UHFFFAOYSA-N 470.533 3.561 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 2632176 PGUQLGCCUKCEDM-UHFFFAOYSA-N 452.580 3.620 0 40 JHAB O=C(COc1cccc2c1CCN(Cc1ccccc1F)C2=O)Nc1ccc2c(c1)OCCO2 2716510 MPILQEPZLKMLKZ-UHFFFAOYSA-N 462.477 3.813 0 40 JHAB O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1 3240550 IZYUIVCCCKQMRH-HSZRJFAPSA-N 464.543 3.547 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2cccc(C)c2)cc1OC 3644607 KGFZGBLWADBVPD-QFIPXVFZSA-N 466.559 3.767 0 40 JHAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCCCn1ccnc1 6446026 QBEFAKIHPGWOML-UHFFFAOYSA-N 479.484 3.776 0 40 JHAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1C 8586201 GSSOZZGMMSSAFC-HXUWFJFHSA-N 464.595 3.574 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2nc(CCCO)nc2N1 8590047 QYSVFPALUBBMBS-FQEVSTJZSA-N 468.355 3.893 0 40 JHAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 8601347 SSPZMACRVOUNFX-HXUWFJFHSA-N 494.997 3.531 0 40 JHAB Cc1c(CC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 8877407 OZVBODHJCMJBLY-UHFFFAOYSA-N 453.535 3.995 0 40 JHAB biogenic COc1ccccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 8916075 MWBAXNBVXHHIHQ-JLPGSUDCSA-N 474.538 3.932 0 40 JHAB CC(C)NC(=O)COc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 8916848 KRERSWHZYLAAGV-VWLOTQADSA-N 465.575 3.905 0 40 JHAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)NCc1ccc2c(c1)OCO2 9056381 VUCOCUBLXCSIMG-CYBMUJFWSA-N 460.943 3.573 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)CC1 9096575 SENLZRHGRCMBJV-AREMUKBSSA-N 488.588 3.769 0 40 JHAB CCN(CC)c1ccc(-c2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 9468983 DDHIMZUARMQMSY-UHFFFAOYSA-N 488.635 3.896 0 40 JHAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCCO4)n2N)cc1 9499366 CFSIFHVNDOILDN-UHFFFAOYSA-N 469.567 3.586 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1 9507482 IBLKTDNDQLRFJH-UHFFFAOYSA-N 480.575 3.712 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2=O)cc1 9510091 SSSZKXDYOWJFFI-IBGZPJMESA-N 463.559 3.812 0 40 JHAB Cc1c(NC(=O)Cc2csc(NC(=O)NC3CCCCC3)n2)c(=O)n(-c2ccccc2)n1C 9785184 XHEWKUBXUVYZNH-UHFFFAOYSA-N 468.583 3.576 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cccs2)cc1)N1CCCC1 9794306 UPTQXYJMDNRXTH-UHFFFAOYSA-N 466.606 3.517 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1 9856996 FSKINFVOMAGOFJ-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB CC[C@@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1)N(C)C 9980902 FRUAUEKJIPKIBE-HNNXBMFYSA-N 473.521 3.669 0 40 JHAB COc1cc(Br)c(S(=O)(=O)N(C)CCCOc2ccc(F)cc2)cc1OC 11091901 WHANWXYTBWDOKR-UHFFFAOYSA-N 462.337 3.695 0 40 JHAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 12497464 CYEDKSCPCAGLAV-IMIIHFCZSA-N 478.545 3.882 0 40 JHAB Cc1c(NC(=O)CNc2ccccc2C(=O)NCCc2ccccc2)c(=O)n(-c2ccccc2)n1C 12528546 MVBVPGAKDRENGR-UHFFFAOYSA-N 483.572 3.508 0 40 JHAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)nnc2N2CCOCC2)cc1 12536726 UVPLHEPIXWGBLR-MOPGFXCFSA-N 463.607 3.871 0 40 JHAB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12562590 YWYREZHWRODWIL-UHFFFAOYSA-N 461.971 3.972 0 40 JHAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1cccs1 12754272 UNDHSEQHYJVHGJ-KRWDZBQOSA-N 489.585 3.587 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O)[C@@H]1COc2ccccc2O1 12776824 PLYNQAKZQGLNRU-IUPCOXQMSA-N 479.341 3.986 0 40 JHAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 12805845 NAPYXWDABUZYRR-UHFFFAOYSA-N 451.470 3.867 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)cs1 13115089 YOCNDVPIQUBPDW-OAQYLSRUSA-N 476.558 3.911 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1OC 13567390 SCTIOUSYWIKTCM-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nn1-c1ccccc1C(F)(F)F 13986302 OGHAZJSUTQTXPU-UHFFFAOYSA-N 497.477 3.680 0 40 JHAB CCn1c(SCc2cc(=O)n3c(C)cccc3n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 14094090 BMQZVGYBHCCAES-UHFFFAOYSA-N 497.646 3.839 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 14244546 SZZHPQNFBVRMOI-RUZDIDTESA-N 481.618 3.607 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1 14792844 OPJAQUWEWWMMAA-QGZVFWFLSA-N 451.548 3.680 0 40 JHAB Cc1ccc(OCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cs2)cc1 16225043 OVTZZXVGSNXDPU-UHFFFAOYSA-N 492.022 3.831 0 40 JHAB Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1C 16269460 QLUGFMLWCVSBFN-UHFFFAOYSA-N 479.347 3.829 0 40 JHAB CCCCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc2cc(C(=O)OC)ccc2c1=O 16659948 VRDXNVAAMISUHB-UHFFFAOYSA-N 496.589 3.522 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 16682433 GEHDIGWGKGSKAG-YJADQXIJSA-N 480.561 3.725 0 40 JHAB Cc1cc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c(C)n1Cc1ccccc1 16685119 WTJVOZJRQKTWOZ-QHCPKHFHSA-N 478.570 3.654 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)c(F)c2)ccc1C 16860316 CSLJTAWKDOMZPP-MRXNPFEDSA-N 450.532 3.657 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4cccc(F)c4)c3N)n2)cc1 16954837 USZLMLQLNNZFHE-UHFFFAOYSA-N 454.487 3.691 0 40 JHAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Cl)cc4)n3n2)cc1OC 16960111 UFBIDYNGZNDMOQ-UHFFFAOYSA-N 478.983 3.649 0 40 JHAB O=C(Nc1ccccc1Br)[C@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 19862503 BXBGLWJHVZHKCX-HNNXBMFYSA-N 455.349 3.769 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1C 20018378 WJUIZWVNYPRFOG-HSZRJFAPSA-N 456.608 3.988 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2c(F)cccc2Cl)Oc2ccc(Cl)cc21 20109112 HGJOBAKRBNIRQT-GOSISDBHSA-N 493.409 3.709 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(C)cc2)c1 20451827 RZZALNVWZJRMHV-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccccc1 20529119 FHWAYSCOCYSDSF-OALUTQOASA-N 465.575 3.971 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21 20574044 GPHVVKJYJKGDES-RUZDIDTESA-N 477.517 3.752 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cnc3scc(-c4ccc(C)cc4)n3c2=O)CC1 20768202 QRXBFRRELWNEAU-UHFFFAOYSA-N 460.559 3.702 0 40 JHAB Cc1cc(O)c([C@@H](c2ccncc2)N2CCN(c3ccc(F)cc3)CC2)c(=O)n1Cc1ccco1 22698364 CUWQCEUTJRPQHB-AREMUKBSSA-N 474.536 3.949 0 40 JHAB CSc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 22699460 LWVZYZYXVOKHOE-UHFFFAOYSA-N 454.533 3.631 0 40 JHAB COc1cc(CN(C(=S)NC(=O)c2cccc(F)c2)C2CCCCC2)ccc1OCC(N)=O 22709604 UEMBBABFQLCYGR-UHFFFAOYSA-N 473.570 3.548 0 40 JHAB O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 22918804 XBCIPQSUBYDGLU-UHFFFAOYSA-N 484.935 3.757 0 40 JHAB COc1ccc(CN2CCN(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)cc1F 22930137 TZHZYPUWRSCIFQ-FQEVSTJZSA-N 482.625 3.968 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c(OC)cc1Cl 24613034 NUBCMTXKQJITFW-UHFFFAOYSA-N 470.950 3.677 0 40 JHAB CCCCn1c(=O)n(C[C@@H](O)COc2cccc3ccccc23)c(=O)c2c1ncn2C1CCCC1 24831576 DGUDZFDEZYJHKX-OAQYLSRUSA-N 476.577 3.868 0 40 JHAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 27989594 UYSWTDIPMOHADI-INIZCTEOSA-N 494.338 3.524 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)CC2)cc1C 31774445 AVONTUMYLVJYLN-IBGZPJMESA-N 472.607 3.743 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32464154 NPTDCJUJTWBOEL-OAQYLSRUSA-N 476.042 3.653 0 40 JHAB COc1ccccc1CNC(=O)c1nc(-c2ccccc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 35682964 WKSOHWDTKGRWRA-FQEVSTJZSA-N 490.585 3.705 0 40 JHAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccccc3Cl)o2)CC1)Nc1cccc(F)c1 36488152 NTANVKPVBQOSPD-UHFFFAOYSA-N 470.932 3.850 0 40 JHAB C[C@H](c1ccc(Cl)cc1)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1 40155731 CBULTXPLSSSSSB-QGZVFWFLSA-N 478.014 3.525 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 44846358 OAJQBNPLSQGHMF-INIZCTEOSA-N 450.988 3.768 0 40 JHAB CCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(OC(F)(F)F)cc3)nnc12 45895898 GWXLMZBQFSPWJZ-UHFFFAOYSA-N 465.457 3.986 0 40 JHAB COc1ccc(-c2cc3c(SCC(=O)NCc4ccc(OC)c(OC)c4)nccn3n2)cc1 46005277 JZAJGOAOZVKMSC-UHFFFAOYSA-N 464.547 3.831 0 40 JHAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57640900 AHFUGTPDJLAUKX-JTHBVZDNSA-N 466.586 3.771 0 40 JHAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1 62620709 GMFAOYJCDSBMKW-UHFFFAOYSA-N 483.503 3.770 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(F)c3)Oc3cc(C)ccc32)cc1 64986418 MKNOPXXUNJMGGJ-QFIPXVFZSA-N 456.495 3.738 0 40 JHAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc(Br)c(C)c1)O2 64988594 XTIUECPVAYMRJE-GOSISDBHSA-N 453.358 3.622 0 40 JHAB COc1ccc(C(=O)CCCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 68739780 WWQNJCMQLYLRCG-HYARGMPZSA-N 496.541 3.630 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1C 71327059 BFBCKYHICIFRLA-UHFFFAOYSA-N 476.320 3.961 0 40 JHAB COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1 139022378 ZBZQJBRHOJSMJZ-UHFFFAOYSA-N 456.495 3.551 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 222727363 SAOOPEXWOMPIHK-MAUKXSAKSA-N 466.987 3.842 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1 223064371 XDVLEUZJLMFLEL-INIZCTEOSA-N 472.658 3.868 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)s2)cc1 223618078 KOBYAGYGHVLRNB-LBPRGKRZSA-N 466.972 3.660 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 223738377 SBXGIEQMHRNJCD-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc(Cl)c1 224521993 RKEIRKZLECVVNZ-UHFFFAOYSA-N 465.015 3.751 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224629610 QMRRVRJSPRKXGR-VWLOTQADSA-N 468.594 3.991 0 40 JHAB CC[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225481149 KURCHTRJZOYTFI-GOSISDBHSA-N 469.401 3.800 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCc3ccccc3C2)n1 225901063 DOQHBKMZVCOECY-UHFFFAOYSA-N 454.644 3.599 0 40 JHAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 229699794 DRWOXYHLJRPGPQ-SODQHWRNSA-N 488.547 3.535 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@H](Cc2ccccn2)C1 257251020 JPAZYPDEPJHQCF-OAQYLSRUSA-N 472.593 3.805 0 40 JHAB CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)C1 257252144 JTSADPSPOKCPMN-YADHBBJMSA-N 471.605 3.921 0 40 JHAB Cc1nc(O)nc(O)c1CC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257315449 VBKIIVLGWBEXTD-KRWDZBQOSA-N 461.444 3.901 0 40 JHAB CN(CC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2)Cc1cccnc1 257338985 YZSHTLNEKXPAMC-DRBLOIPVSA-N 493.604 3.668 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1nnc(SC(C)C)s1)O2 260743524 KFRMILBMYHSTHO-GOSISDBHSA-N 490.632 3.942 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260865772 CRJQPZVWMPPZNU-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccc(C)cc1 408561657 UQAUAIVKBLHFMY-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(C)cc3)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12 408608887 QFXOUARZLOOUNY-UHFFFAOYSA-N 486.484 3.648 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)sc2c1CCC2 408620514 OYOSWZFKAPKVKS-UHFFFAOYSA-N 477.391 3.735 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)cc1 409030142 CNQFMVFXCMYPLX-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB O=C1CN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCC2)CCCCCO3)CCN1 643579618 DNDFQIHXUFKIOO-UHFFFAOYSA-N 461.606 3.767 0 40 JHAB COc1cccc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2cccnc2)n1 2037946948 WNADMBULEJGTNQ-RPBOFIJWSA-N 499.615 3.917 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)sc2c1CCCC2 628387 ZUFZOVXJPXSVPZ-UHFFFAOYSA-N 471.000 3.862 0 40 JHAB COc1cccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)c1 920154 RCYAPSUULTYHAN-NRFANRHFSA-N 453.564 3.923 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1339364 BQQWJOTYJOQQJK-QHCPKHFHSA-N 475.530 3.765 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 1375776 LFPKKQQIGRPKMT-UHFFFAOYSA-N 452.559 3.723 0 40 JHAB O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1 1390658 JJLGJVHUDCSFQR-UHFFFAOYSA-N 475.916 3.941 0 40 JHAB O=C(O)c1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2cccnc2)cc1 1404914 WECZNXSEZXQRBP-HSZRJFAPSA-N 458.905 3.868 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccco4)c3)CC2)c1C 2643891 KBSSLURKVBNDSL-UHFFFAOYSA-N 488.009 3.991 0 40 JHAB Cc1ccccc1Cn1cnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)n1 2793536 BHISAISHCNJOBT-UHFFFAOYSA-N 494.404 3.978 0 40 JHAB Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 3021816 IUENXGHAJFOZTG-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)n2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc1 3206810 OTICOVMGIVOZFK-UHFFFAOYSA-N 459.527 3.967 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6134632 ZDWUVKVCXDPJLJ-SFHVURJKSA-N 489.598 3.575 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)c(=O)[nH]c2c1 6301448 TWDBXGUMIRFVBB-UHFFFAOYSA-N 480.634 3.702 0 40 JHAB CCCCOc1ccc(CNC(=O)Cn2nnc(-c3ccc(OCC)c(OCC)c3)n2)cc1 6481008 YQTLHVYXOAIBQB-UHFFFAOYSA-N 453.543 3.633 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)NC[C@@H]3COc4ccccc4O3)n2Cc2ccco2)c1 8899978 NUCXUHJFDDFFFV-HXUWFJFHSA-N 492.557 3.643 0 40 JHAB Cn1c(=O)c2c(nc(NCc3ccccc3Cl)n2Cc2c(F)cccc2Cl)n(C)c1=O 8926185 ZIBKEBSMMKZOIR-UHFFFAOYSA-N 462.312 3.540 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N[C@]3(C)CCS(=O)(=O)C3)nc2c1 9111735 DKEPVTFOPSASBW-HSZRJFAPSA-N 456.589 3.696 0 40 JHAB COc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)cc(OC)c1OC 9124561 ULRBBRWEUXVUOO-JOCHJYFZSA-N 487.940 3.698 0 40 JHAB Cc1ccc(N[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N(C)C 9379025 NDFCZKGCUAVUFJ-LJQANCHMSA-N 451.592 3.952 0 40 JHAB Cc1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1S(=O)(=O)N1CCCCCC1 9508338 WXYOEEKRQUOSQW-UHFFFAOYSA-N 485.635 3.871 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1 9582945 GAGGLQZRSWSDQQ-UHFFFAOYSA-N 480.015 3.633 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccn3)ccc2OC)cc1Br 9613469 LCUOPEPXBPSQIQ-UHFFFAOYSA-N 492.351 3.914 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 9645520 AGRVFIUCOFCCPL-CYBMUJFWSA-N 498.299 3.884 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3nc4ccccc4s3)n2N)cc1 9754659 VPWQNMINCMNBKJ-CQSZACIVSA-N 468.608 3.979 0 40 JHAB COc1ccc(C(=O)COC(=O)[C@H](CCSC)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9892208 DYYVOXMLWSMPPI-ZNWBTVJYSA-N 459.608 3.875 0 40 JHAB CCOC(=O)c1cc(NC(=O)c2ccc(OC)c(Br)c2)ccc1N1CCOCC1 9892706 QYUFEWPQMGCSLC-UHFFFAOYSA-N 463.328 3.723 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(c1=O)S[C@H](C)C2 11726540 ISSNCZUSACXAMG-LLVKDONJSA-N 459.515 3.676 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)c2cccs2)cc1 11903904 VVQBMXJNGDWGOD-JOCHJYFZSA-N 496.610 3.764 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 12574465 SGSRAKKUCIEUPL-OAQYLSRUSA-N 490.988 3.907 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12761881 ROBPCCPMPJEHAC-UHFFFAOYSA-N 493.416 3.943 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2cc3c(cc2Cl)OCCCO3)c1 12775496 QVWQVSYADBHZSD-UHFFFAOYSA-N 498.001 3.591 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(C)n1C(C)C 12795266 OZYSYWBAFWPUQT-UHFFFAOYSA-N 468.417 3.595 0 40 JHAB COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N(C)C 12854669 JQXQMCXETHCYGJ-UHFFFAOYSA-N 454.548 3.554 0 40 JHAB O=S(=O)(c1ccccc1Br)N1CCN(Cc2nc3ccccc3s2)CC1 12984492 WERJTJKEMLGIJE-UHFFFAOYSA-N 452.399 3.565 0 40 JHAB Cc1nnc(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)n1C1CCCCC1 13057535 MXRXRQOBYXVTTR-SFHVURJKSA-N 450.630 3.845 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(-n4nnc(-c5ccc(Cl)cc5)n4)c23)C1 13097162 UYMVIQUDBLRMHP-AWEZNQCLSA-N 482.013 3.944 0 40 JHAB COc1ccc(C(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccc(OC)cc2)cc1 13114272 VGXCRBMEFIPNSG-GDLZYMKVSA-N 499.567 3.693 0 40 JHAB Cc1cc(C)c2cc(CN(CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499076 UBBJISUHERUFOZ-HSZRJFAPSA-N 452.603 3.828 0 40 JHAB Fc1ccccc1N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 13504402 XWBXNKLPFLMSGX-UGKGYDQZSA-N 456.953 3.556 0 40 JHAB Cc1cc(C)nc(SCc2cc(=O)[nH]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)n1 13611756 PUSXLELPZTXKJZ-UHFFFAOYSA-N 476.528 3.814 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCN(C)C)cc1 13612908 PGNBMRFUZCQVCP-UHFFFAOYSA-N 451.592 3.682 0 40 JHAB C[C@@H](NCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)c1ccc(S(C)(=O)=O)cc1 14138599 LIZQYSAQIRDONI-DNVCBOLYSA-N 457.577 3.773 0 40 JHAB COc1ccc(C(=O)NCCCN(C)c2ccccc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 14597740 RDLJVNXEDKKSJE-IBGZPJMESA-N 459.612 3.515 0 40 JHAB Cn1c(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc2ccccc21 15674288 JPLMSXFVQDNDEP-KDOFPFPSSA-N 459.428 3.830 0 40 JHAB biogenic,in-vitro CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)[C@H](C)Oc3ccccc3)co2)s1 16047796 SXSRBAQTHWHVHM-LBPRGKRZSA-N 461.521 3.505 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Oc2ccccc2)cc1OC 16188458 IUMTUTYSEFVCLV-UHFFFAOYSA-N 456.520 3.755 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cc3c(cc2Cl)OCO3)c1 16477649 QFNNERZZOHQSFW-UHFFFAOYSA-N 465.959 3.562 0 40 JHAB CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O 16840182 SLHGPFNIHNRLFS-UHFFFAOYSA-N 499.011 3.788 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)CC1 19427007 XQDOQYXATCBHAF-JOCHJYFZSA-N 458.580 3.588 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)C2CCCCC2)cc1OC 20011364 PXTIDVWYZZTRBU-GOSISDBHSA-N 490.622 3.913 0 40 JHAB O=C(Cn1cnc2sccc2c1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20917505 QIBJMUQWJVZGKZ-UHFFFAOYSA-N 480.540 3.670 0 40 JHAB O=C(NC1CCCCC1)c1ccc(NC(=O)c2nc(-n3cnnc3)ccc2Br)cc1 21721264 DONTYYRLAPXSBG-UHFFFAOYSA-N 469.343 3.740 0 40 JHAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 21847552 QYHLQPJDEXPLGF-AREMUKBSSA-N 459.546 3.922 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1Cl 22269394 ZLDCKCQPYBXPQW-QHCPKHFHSA-N 487.021 3.987 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1csc(-c2ccc(Cl)cc2)n1 23424510 DCPOZVAQRGTHNK-UHFFFAOYSA-N 476.938 3.620 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 23957084 XEIKKWLUMFMYNA-RUZDIDTESA-N 479.602 3.599 0 40 JHAB Cc1ccc(NC(=O)/C(=C/c2cccc(F)c2)n2nnnc2C)cc1S(=O)(=O)N1CCCCCC1 24975246 DPMZFUFIAWGPAW-JCMHNJIXSA-N 498.584 3.631 0 40 JHAB Cc1nc(NC(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)sc1-c1nccn1C(F)F 29194749 VULHTACQZIXQMP-DHZHZOJOSA-N 467.523 3.581 0 40 JHAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)s1 29861782 VWUDQNSJRIWUTN-UHFFFAOYSA-N 476.581 3.670 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl 30859406 JRLXMHUERYAUNQ-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB COc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622228 QXVSYRBCBFSBFG-XMMPIXPASA-N 462.546 3.686 0 40 JHAB CCCn1c(=O)n(CCC(=O)Nc2n[nH]c3c2c(C)nn3Cc2ccc(F)cc2)c2ccccc21 32934699 BRZMRJAOISQSPQ-UHFFFAOYSA-N 475.528 3.810 0 40 JHAB O=C(C1CCN(c2cc(Oc3ccccc3)ncn2)CC1)N1CCN(c2ccc(F)cc2)CC1 33311919 GPDPGNCKTGUTTI-UHFFFAOYSA-N 461.541 3.973 0 40 JHAB CSc1cccc(NC(=O)Cn2c(=O)/c(=C/c3ccsc3)s/c2=C\C(=O)C(C)(C)C)c1 34721187 CWMRQRAGEKUSAD-LUXYPGOLSA-N 472.657 3.556 0 40 JHAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3cccc(Cl)c3)CC1)cn2CCC(=O)O 36367088 IYAZUKIUYGTIBY-QHCPKHFHSA-N 471.941 3.726 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)ccc1Cl 38752413 OWCWVEDAKQGXDB-GFCCVEGCSA-N 489.377 3.972 0 40 JHAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(Cn2c(=O)oc3cc(Cl)ccc32)C1 40149205 ZDFCQIHQTGCVNK-LBPRGKRZSA-N 465.735 3.714 0 40 JHAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(Cn2c(=O)oc3cc(Cl)ccc32)C1 40149206 ZDFCQIHQTGCVNK-GFCCVEGCSA-N 465.735 3.714 0 40 JHAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N3)cc1 40400474 NDYTVYVZXLDKJS-OAHLLOKOSA-N 468.311 3.649 0 40 JHAB CC[C@H](NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc(C)cc1 58172341 HWUWOERYWFGVSF-QFIPXVFZSA-N 480.012 3.584 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1ccc(C)cc1C)S(=O)(=O)c1ccccc1 59475253 ZZPXCKFRDXMFAY-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NCc4cccnc4)[C@H](O)[C@H]3[C@@H]2C)cc1 67898882 QEAYPLSSCGFPTN-BEFSUNGCSA-N 493.648 3.964 0 40 JHAB biogenic,in-vitro CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cn1 71961915 WRTSWYWIRUTQSY-FQEVSTJZSA-N 464.397 3.533 0 40 JHAB COc1ccc2nc(C)c(C(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)cc2c1 96102405 HAJFEELBKGBEIE-UHFFFAOYSA-N 452.942 3.602 0 40 JHAB O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 102076342 XGJFWKHFKGYKQH-FXSVLNLJSA-N 455.938 3.679 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102762430 WUNNJFWYEKBKLU-PQNGQFLHSA-N 478.476 3.903 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 145449502 WNYMANVJJLPPCR-UHFFFAOYSA-N 458.367 3.536 0 40 JHAB Cn1nnc(-c2ccc3c(c2)[nH]c2nc(Cc4ccccc4)nc(NC4CCC(N)CC4)c23)n1 205795417 AZXXGVPWWKWGAE-UHFFFAOYSA-N 453.554 3.574 0 40 JHAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCc2ccccc2)cc1 217483194 SBYZXONBTHMKAG-UHFFFAOYSA-N 454.548 3.569 0 40 JHAB C[C@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222676118 AEJMKRFMKWVMOM-SFHVURJKSA-N 466.559 3.915 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1 222833449 LVWSECTYMLMTBE-NRFANRHFSA-N 450.626 3.941 0 40 JHAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223145506 IIIHPGJQJLPYSJ-VWLOTQADSA-N 480.992 3.858 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc(F)c(Cl)c1 223526263 JPMOZOMYPQHLAD-UHFFFAOYSA-N 450.919 3.594 0 40 JHAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Br)cc3)n2)cc1 223580876 GQIXKILICASNTC-UHFFFAOYSA-N 452.330 3.719 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224242407 WHGWSEOGLKODMV-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224254767 IDWPYTBNLSUESA-VWLOTQADSA-N 499.677 3.936 0 40 JHAB Cc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224501856 OSEXNPXPEGXMIM-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(C)cc2)cc1 225026791 QTBNCHVHKHUCFY-UHFFFAOYSA-N 497.598 3.751 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225105485 HFWZXCHHHXTXBA-RTBURBONSA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)C2)cc1 225155571 SZLQESMNSYCBIR-MRXNPFEDSA-N 489.619 3.692 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)c1 226403935 CACUQEVLHKMITF-QNEAYRMTSA-N 496.563 3.819 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260995664 QRXBAZHOXQOJHI-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C)C2)cc1OC 408550444 CCSRRTRLXBPZBE-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB COc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)c(OC)cc1Cl 408602812 JAVWMYMQCUSGMP-FQEVSTJZSA-N 474.966 3.886 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 408650020 AEROQXDBONBRCR-LBPRGKRZSA-N 481.730 3.646 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1 409029334 ZISDRHZVGHREGK-UHFFFAOYSA-N 468.531 3.691 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(SC)cc3)c2=O)=N1 409032961 CXWWOWNNHBVTSY-LUDQZLGDSA-N 450.585 3.520 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Cl)c1OC 409207318 VGISGBMZHFBADG-NVMNQCDNSA-N 490.921 3.803 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OC 409219077 MYFOWHWBKZUOBW-NDENLUEZSA-N 455.488 3.556 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 409387535 AMPIPRWVWDSOJZ-KRWDZBQOSA-N 470.547 3.588 0 40 JHAB CC(C)c1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 409391731 OIFBGIVPUZRUIH-UHFFFAOYSA-N 464.595 3.728 0 40 JHAB O=C(Cc1cccc(F)c1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccs1)C[C@H]2c1ccccc1 585107115 PQCRQXLGJAJDDW-JYFHCDHNSA-N 464.562 3.854 0 40 JHAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 641966417 WRZKIWYENBHVLG-JQZBISMTSA-N 456.564 3.813 0 40 JHAB Cc1nn(C)cc1C(=O)N1CCC[C@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1 643559399 UYOULRADPGUFJM-DEOSSOPVSA-N 458.990 3.987 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c1 630761 QKFZODJFAUSSFD-UHFFFAOYSA-N 463.603 3.744 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3cccc4nsnc34)cc2c1 918303 JGGXQMGWCPRGOH-UHFFFAOYSA-N 470.576 3.675 0 40 JHAB COCCNC(=O)c1c(NC(=O)C2CC2)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 2266101 DQCNNZIPQCDVSV-UHFFFAOYSA-N 463.925 3.952 0 40 JHAB COc1cc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc(OC)c1 2691014 DBGOQFJDRIKJMC-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB O=C(COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1OC(F)F 3318290 AEBVBZZBSZXBQD-UHFFFAOYSA-N 477.489 3.579 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 8617172 NRNPOECUXDWWBN-UHFFFAOYSA-N 498.557 3.567 0 40 JHAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 8709664 SNHCZBCCBVWRMJ-NSHDSACASA-N 492.026 3.816 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 8718905 UFNYMNIDVNNXKK-QHCPKHFHSA-N 452.898 3.573 0 40 JHAB C[C@@]1(CSc2ccccc2C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)NC(=O)NC1=O 8882478 WUKGMBHGAFPNJT-QFIPXVFZSA-N 453.520 3.671 0 40 JHAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccccc3)n1-c1ccccc1)C2=O 8900175 IVLGNDSCISTNMN-UHFFFAOYSA-N 490.589 3.558 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 8944884 KHNPWFJECSGYNQ-OAHLLOKOSA-N 464.809 3.830 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 9234724 DFWPROKMOKERAE-LJQANCHMSA-N 473.529 3.625 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2F)cc1Br 9237801 YAJZGYLJSHUZPC-SJORKVTESA-N 478.347 3.895 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O 9315432 URZUULZGIHGRSJ-BZQUYTCOSA-N 462.575 3.772 0 40 JHAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C)c1 9390832 UPNRNUFSPUVVME-MRXNPFEDSA-N 454.552 3.558 0 40 JHAB COc1ccc2c(CCNC(=O)CSc3nnnn3-c3ccc(C)c(Cl)c3)c[nH]c2c1 9430198 VCWWJNXZUXQSKC-UHFFFAOYSA-N 456.959 3.565 0 40 JHAB Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1 9467210 UQWOBQWBYXCSAD-UHFFFAOYSA-N 488.606 3.737 0 40 JHAB COCCNc1nnc(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)s1 9499708 GNOYWGKGIFJYPB-QGZVFWFLSA-N 457.581 3.968 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1 9577858 RGUFKRKADDGJAN-UHFFFAOYSA-N 482.587 3.715 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCC(Cc2ccccc2)CC1 9579493 UDTZWGOTAMNHRI-UHFFFAOYSA-N 491.661 3.736 0 40 JHAB COc1ccc(CN(C)C(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)cc1F 9595145 FYHLUYNKQMNYEX-QHCPKHFHSA-N 458.555 3.949 0 40 JHAB O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cc4ccccc4Cl)CC3)c(F)cc2c1=O 9723042 LWJPCWFKVAYZSS-UHFFFAOYSA-N 483.927 3.718 0 40 JHAB COc1cccc(OCc2nnc(SCC(=O)Nc3nc4c(C)cc(C)cc4s3)n2N)c1 9798563 FCRJAAFFHWWPLR-UHFFFAOYSA-N 470.580 3.537 0 40 JHAB O=C(Nc1nn2cc(-c3ccccc3)nc2s1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9834161 RJWBTRZFSGMPLS-UHFFFAOYSA-N 485.566 3.636 0 40 JHAB Cc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCCc3ccccc3)c2=O)CCC4)cc1C 9937742 KYRQWHJOQDUIOL-UHFFFAOYSA-N 473.598 3.678 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1 9987900 ZIVXXNFSHQSJKU-LJQANCHMSA-N 454.592 3.985 0 40 JHAB Cc1ccc(Cn2c(=O)n(CC3CCC(C(=O)NC(C)C)CC3)c(=O)c3sccc32)cc1 10273849 PEMPRDMSVUPONL-UHFFFAOYSA-N 453.608 3.912 0 40 JHAB CN(Cc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 10277137 VAEXSDNTAHMNND-UHFFFAOYSA-N 472.950 3.819 0 40 JHAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)ccc2c1 11122733 PBAIPDRDERCPJQ-UHFFFAOYSA-N 456.539 3.705 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)c(OC)c1 11584534 AWDGYCLXBZNJRR-LJQANCHMSA-N 464.971 3.775 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(c2=O)SCC3)cc1OC 12140673 VEDYNOCFKQEFNP-UHFFFAOYSA-N 469.588 3.937 0 40 JHAB O=S(=O)(c1cc(NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1F)N1CCOCC1 12551620 DCILBZQEOATHHZ-UHFFFAOYSA-N 464.371 3.962 0 40 JHAB COc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)ccc1OCc1ccccc1 12634589 RJICUIOBRYNYOP-UHFFFAOYSA-N 496.585 3.856 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1nn(-c2ccccc2)c2c1CCC2 12755865 WEIMIHDWGQVBLU-UHFFFAOYSA-N 458.440 3.970 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)c1 12799163 FBSXREQPEVFCJJ-DEOSSOPVSA-N 450.564 3.909 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 13072339 JRFSLWMTLMICMU-XOWTYJCDSA-N 457.571 3.819 0 40 JHAB Cc1cc2cc(CN(CCCO)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498956 WRLJPUZVLLHRFQ-AREMUKBSSA-N 488.636 3.956 0 40 JHAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13501013 LKHDIPKWEVMWPF-QHCPKHFHSA-N 460.582 3.597 0 40 JHAB CCc1cc2ccc(OC)cc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 13503567 RAFFGKDTTWSIMR-UHFFFAOYSA-N 459.593 3.787 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1 13568120 BMHQLPMYHIRDQL-LSDHHAIUSA-N 467.551 3.637 0 40 JHAB COc1ccccc1N1CCn2c(nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc32)C1 13733695 GGJLRSPRPHTLPX-UHFFFAOYSA-N 494.555 3.722 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1 14359010 DFJYDXNCLDOBOR-UHFFFAOYSA-N 477.970 3.576 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414910 YSBUBFQRAVNERY-UHFFFAOYSA-N 485.433 3.968 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(Cl)cc1 16400905 NIWOONUOHORPIO-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(Cl)cc2)CC1 20018665 LXFFJZPVAWIMCU-CQSZACIVSA-N 454.951 3.766 0 40 JHAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 20761418 RESXCVLESBEZFU-NRFANRHFSA-N 498.491 3.838 0 40 JHAB biogenic CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCC(C)CC3)n1C1CC1)OCO2 21699830 HYPYXQODXXZOQH-UHFFFAOYSA-N 457.556 3.511 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)n2)cc1 22603996 OCIRVPAKYVRZPY-NYYWCZLTSA-N 483.366 3.865 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2cccc(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O 22696897 JSFDBKQWARFDDV-RUZDIDTESA-N 451.542 3.942 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1 22929343 YSAOUXXOCDNWNV-DEOSSOPVSA-N 450.562 3.519 0 40 JHAB O=C(NCc1ccccc1CN1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 23983087 UKFTZRHWCYBNBP-UHFFFAOYSA-N 453.546 3.697 0 40 JHAB Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(Br)cc1 24601055 LULXOIWLWRYJOV-UHFFFAOYSA-N 483.366 3.630 0 40 JHAB COc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc(C)c(C)c13)CC2 25784737 ARZQQOJPAPETCJ-UHFFFAOYSA-N 454.596 3.720 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)CC(=O)NCc3ccco3)[C@@H]2c2cccs2)cc1 27388995 SBCYPEYYJTWKAN-AUSIDOKSSA-N 451.548 3.519 0 40 JHAB C[C@H](NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(-n2cncn2)cc1 28668748 YYTXZAMLEMACBP-KPZWWZAWSA-N 461.469 3.966 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O[C@H](C)C(=O)Nc3cccc4ncccc34)C2)s1 29040158 KYKGVVREZQSZIJ-IAGOWNOFSA-N 487.603 3.576 0 40 JHAB CCCCn1c(CCC(=O)NCCc2ccccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21 29931602 XYCWWEWQUDUWTB-UHFFFAOYSA-N 474.602 3.517 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)Oc2ccc(Cl)cc21 30941823 IKVMCTYXONAIIT-OAQYLSRUSA-N 491.997 3.522 0 40 JHAB Cc1cc(C)n2nc(CC(=O)Nc3ccc(C)c(S(=O)(=O)Nc4ccc(Cl)cc4)c3)nc2n1 31485601 LJTPVELWMVOADC-UHFFFAOYSA-N 484.969 3.685 0 40 JHAB COc1cccc(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)c1 33309893 RHFUIDKKXDJPKC-UHFFFAOYSA-N 465.579 3.551 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 33382626 NLLRSBNKXPYBAJ-UHFFFAOYSA-N 468.575 3.520 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)C1 36389974 YJZRSPWJJJDGCC-NHCUHLMSSA-N 471.605 3.559 0 40 JHAB COc1ccccc1-n1c(-c2cccs2)nn(CN2CCCC[C@@H]2CNS(C)(=O)=O)c1=S 40149135 CNNHTWGIIOLMRW-MRXNPFEDSA-N 493.680 3.502 0 40 JHAB Cc1ccc(NC(=O)NCCN2CCC[C@H](C)C2)cc1NC(=O)NCCN1CCC[C@H](C)C1 40149918 LAWIIMSDQPCEHO-PMACEKPBSA-N 458.651 3.702 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCn3nc(-c4ccc(Cl)cc4)ccc3=O)CC2)c1C 41252157 UISSOTCYRYGWQL-UHFFFAOYSA-N 450.970 3.919 0 40 JHAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3cccc(Cl)c3)co1)CC2 44901414 RJLWGYJTQRRJSE-UHFFFAOYSA-N 484.936 3.886 0 40 JHAB COc1cc(F)cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)c1 45498706 ZTETUWQCRZAEMX-UHFFFAOYSA-N 465.554 3.868 0 40 JHAB CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c2c1=O 48989488 UELGMMCNHUZHPA-UHFFFAOYSA-N 462.506 3.549 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641967 YWMKXDHSFCOTFR-RUZDIDTESA-N 490.608 3.940 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67689652 AACWEBZSFFQLFQ-QFIPXVFZSA-N 489.403 3.905 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1OC 95232854 HZXFRMYQZWHBBQ-MHZLTWQESA-N 484.604 3.646 0 40 JHAB COc1ccc(C(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)cc1 95474280 JHAFBHBLAQWAPI-DQEYMECFSA-N 458.514 3.613 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1ccc(Br)cc1 100550312 ZWVGSWSQWIJEKM-LATRNWQMSA-N 480.314 3.800 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2Cl)C1 139074857 WQOOQOQKYUOCKK-GRYCIOLGSA-N 464.353 3.624 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222530971 ZYBXDIFJYYSKSZ-OAQYLSRUSA-N 498.020 3.577 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1 222828725 QUGSWMLISXYRGK-HNNXBMFYSA-N 465.413 3.854 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(=O)(=O)N(C)C)c1 223796362 UKFZEMSSFSBTJY-UHFFFAOYSA-N 480.015 3.727 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 224008973 WBOJBJCHJSIBAA-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 224319682 JSDODJXJHFCCQW-GFCCVEGCSA-N 479.049 3.886 0 40 JHAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399752 ZJYWHOUEEZCNPJ-XMMPIXPASA-N 474.623 3.831 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2OC)cc1)S(C)(=O)=O 224700832 DWYGTCRHKGZWDL-UHFFFAOYSA-N 498.601 3.869 0 40 JHAB Cn1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)ccc21 225073535 QLRXPZLEGWHPRV-UHFFFAOYSA-N 483.596 3.826 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1C 225683362 FLVUELVKWBAWMN-RPWUZVMVSA-N 463.607 3.839 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229513 AEWXBBCFNNIHHG-IFOBJOEFSA-N 466.509 3.580 0 40 JHAB Cc1cccnc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257212892 CFJPRJVDWGRQBP-UHFFFAOYSA-N 471.985 3.594 0 40 JHAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(Cl)cc1 257274233 NKCQAAPOPFYRGC-UHFFFAOYSA-N 470.982 3.764 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1 408656119 ILQFAJUAZGWWFX-CYBMUJFWSA-N 451.306 3.845 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1 408656621 FYMIRMYCCUCBRM-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408665076 SYDHESGBLBEQRT-UHFFFAOYSA-N 466.412 3.783 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1 408920841 PFCPLRZVXDYQNC-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 409256736 PJDUWAXWCIPMKJ-AREMUKBSSA-N 491.569 3.779 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409343920 ISKURWOTNIKSMW-UHFFFAOYSA-N 473.986 3.929 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)c3cnc[nH]3)CCO2)ccc1Cl 585282847 BDRBPYZXNDUYBH-SANMLTNESA-N 496.995 3.710 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccc2c(c1)OCCO2)c1ccccc1 2650645 WQXVZULEPYXTLN-SFHVURJKSA-N 474.513 3.673 0 40 JHAB Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)nc2n1 3357573 PLQMGNJACNEZGG-QGZVFWFLSA-N 460.563 3.963 0 40 JHAB CCCCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCSC)C(=O)O)cc1 8740177 RNTQOGGYJIBDES-YADHBBJMSA-N 472.607 3.529 0 40 JHAB biogenic O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(c3ccccc3F)CC2)=N1 8777048 LGNQDHGJBCNDTI-QHCPKHFHSA-N 487.535 3.623 0 40 JHAB COc1cccc(-c2nn(CC(=O)NCc3ccccc3Cl)c(=O)c3nc(C)sc23)c1 8955960 HLULFSPRXAMXQM-UHFFFAOYSA-N 454.939 3.807 0 40 JHAB C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)O 9033228 WJZAIXAIFJQAJF-OMBYLKBJSA-N 479.664 3.511 0 40 JHAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)c(C)c2)cc1 9191870 AUOIKKMCYBGKNY-UHFFFAOYSA-N 454.504 3.850 0 40 JHAB COc1ccc2c(C)cc3nnc(SCC(=O)Nc4ccccc4C(=O)NC4CC4)n3c2c1 9221761 LXQREJXHHUGNCZ-UHFFFAOYSA-N 461.547 3.823 0 40 JHAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccccc3Cl)n2C)sc1C 9303474 WSAPQFBYNLQNBF-GFCCVEGCSA-N 465.004 3.842 0 40 JHAB Cc1ccccc1CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9381047 NLIBTPKCFLECNH-UHFFFAOYSA-N 457.621 3.915 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1OC 9403400 AZACSFJLRDFNTK-UHFFFAOYSA-N 484.549 3.717 0 40 JHAB COCCCNC(=O)CSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1 9473477 FFQMEBYVZDNZDZ-UHFFFAOYSA-N 480.634 3.680 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc(-c3ccc(OC)cc3)[nH]n2)n1N 9488289 SKCBMCSPYKXTPB-UHFFFAOYSA-N 463.567 3.659 0 40 JHAB COc1ccc(-c2cc(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc3n2)cc1OC 9509577 ZBIAVEXMACXCHK-IAGOWNOFSA-N 464.518 3.712 0 40 JHAB O=C([C@@H](SC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1)c1ccccc1)N1CCOCC1 9515552 DEDANCFDFVRCIV-MBDQKHHZSA-N 459.575 3.743 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 9525805 YNTMIBVFIUMPOD-UHFFFAOYSA-N 488.345 3.516 0 40 JHAB CCCCn1c(N)c(N(C)C(=O)c2ccccc2SCc2ccccc2F)c(=O)[nH]c1=O 9595346 JQTBGHXHJOBVLZ-UHFFFAOYSA-N 456.543 3.627 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)cc1Cl 9660706 FCIVXZBYVPMRTR-UHFFFAOYSA-N 469.328 3.860 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@H]4CCCC[C@@H]4C)c(=O)c3c2)c1 9680011 VCILMZPEQSXJDM-BTYIYWSLSA-N 469.563 3.646 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cs1 9683660 WUDIXXOGOLPLDH-UHFFFAOYSA-N 470.551 3.516 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-n1cccc1 9738401 MZJVMCFIZZOXFP-UHFFFAOYSA-N 477.546 3.974 0 40 JHAB CC1CCN(CCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 10540890 GVOHPPHUOULRCR-UHFFFAOYSA-N 482.021 3.913 0 40 JHAB COC(=O)c1c(C)cccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 11058535 IAGLOWLMXJFDSU-UHFFFAOYSA-N 484.496 3.840 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 12467286 VMJBNJNVAXEBQR-MHZLTWQESA-N 491.599 3.783 0 40 JHAB CN(Cc1ccc(Cl)s1)Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21 12553589 OTLHYYJLMVTFBX-UHFFFAOYSA-N 474.029 3.789 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 12692450 ARJMNRFQSKWIOX-UHFFFAOYSA-N 490.585 3.632 0 40 JHAB CSc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 12786904 KOCWDSWWRLXRFZ-MRXNPFEDSA-N 456.593 3.951 0 40 JHAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 12901499 HBWBYAXSNWNNME-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1 13001978 ABKSDMCDZULPBM-UHFFFAOYSA-N 456.589 3.961 0 40 JHAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)cs2)cc1 13031759 ANIGAXSYQFPTNR-UHFFFAOYSA-N 457.621 3.856 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(Cl)c3)CC2)cc1 13038562 HUIXNUZHRUTZIL-KRWDZBQOSA-N 450.004 3.797 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCSCC3)c(=O)[nH]c2c1C 13511653 YFAHFHYWNZMJFB-HSZRJFAPSA-N 460.607 3.512 0 40 JHAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2nnc(SCc3cccs3)s2)C1=O 16046782 ZVRFHEGUDBTBJZ-UHFFFAOYSA-N 453.615 3.721 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc3ccccc3cc1NC(C)=O)CC2 16413990 HXBIWQNXUSVRSS-UHFFFAOYSA-N 462.502 3.557 0 40 JHAB O=C(CCCCCCCCC(=O)N[C@@H](C(=O)O)c1ccccc1)N[C@@H](C(=O)O)c1ccccc1 16477108 BGYQQDHZCYZIFO-DNQXCXABSA-N 468.550 3.991 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(F)c(F)c1F 20020789 QVNUPXYYDBDKHA-UHFFFAOYSA-N 462.449 3.873 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 20108119 OTCLIJFGWNBJHF-UHFFFAOYSA-N 450.988 3.549 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1 20416396 RNKKSOUENQNNJB-UHFFFAOYSA-N 488.570 3.746 0 40 JHAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@@H]12 20467147 KAJQAPBZMVZVNH-WAQSVQBNSA-N 463.622 3.956 0 40 JHAB biogenic,in-vitro CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CC1 20484258 ADRIZJDMCNPTQN-UHFFFAOYSA-N 471.623 3.672 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20488050 SSSVVKJEBNQEFF-SFHVURJKSA-N 484.574 3.785 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 21904293 NCWZRKLHJNGGQY-UHFFFAOYSA-N 462.587 3.719 0 40 JHAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1cccc2ccccc12 22229360 DNTLNQKYBTUAMK-UHFFFAOYSA-N 479.602 3.748 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 22431042 JRWKFJSXVFGQOO-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB Cc1ccc([C@@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(c3ccccn3)CC2)cc1 22698112 NVJTVPFHYPVHFF-NDEPHWFRSA-N 481.600 3.921 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc1 22785624 MZJUMQMWTWRGME-UHFFFAOYSA-N 464.591 3.679 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)CC(=O)NCc3ccco3)[C@H]2c2cccs2)cc1 27388984 SBCYPEYYJTWKAN-XXBNENTESA-N 451.548 3.519 0 40 JHAB O=C(N[C@@H](C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1)c1ccccc1)c1cccs1 29992102 MRKUAYUKVHOGTQ-OAQYLSRUSA-N 493.614 3.675 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCn1c(-c2cccs2)n[nH]c1=S 31174822 GWKIUYWKSWYSAX-UHFFFAOYSA-N 451.524 3.825 0 40 JHAB COc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622226 QXVSYRBCBFSBFG-DEOSSOPVSA-N 462.546 3.686 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2c(Cl)n1 32818897 NCUMYWWFSOMIOL-UHFFFAOYSA-N 475.954 3.560 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3ccc(F)cc3)C2=O)o1 33740983 GFVGWJLXMRFUNV-ODLFYWEKSA-N 495.419 3.785 0 40 JHAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cccnc4)c(=O)n31)c1ccccc1CC2 40033109 HUVNTOIHTKRZIH-GJFKPFFXSA-N 451.551 3.722 0 40 JHAB CCCCC(=O)O[C@@]1(C(=O)CO)[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 43757654 SNHRLVCMMWUAJD-DFZFZNRPSA-N 476.585 3.637 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 44883676 KEAIJKXEXKDZCJ-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCCc6ccccc65)nc34)n2)cc1 57503415 AEUZDNGSLBRREI-UHFFFAOYSA-N 466.501 3.501 0 40 JHAB CN1CCN(C(=O)C[C@H](c2ccncc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96115300 OMPGSDXZZQULSS-HXUWFJFHSA-N 485.540 3.562 0 40 JHAB biogenic CSCC[C@@H]1NC(=O)c2cc(NC(=O)CC3(n4cccc4)CCCCC3)ccc2NC1=O 96221792 HPXRNYPFOAKSEH-FQEVSTJZSA-N 454.596 3.980 0 40 JHAB biogenic Cc1cc(C)c(-n2nnnc2SCC(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)c(C)c1 103001400 CWZXJGYEANDEOS-IFMALSPDSA-N 462.623 3.823 0 40 JHAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)S(C)(=O)=O 113963008 CZACOQJLRGZBEE-UHFFFAOYSA-N 451.548 3.621 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222686753 XVSXAQLZIFERMV-NRFANRHFSA-N 487.666 3.710 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccc(OC(C)C)cc3)s2)c1 222715387 VLFBAVAFZNIZOL-UHFFFAOYSA-N 474.608 3.797 0 40 JHAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1CCN1CCOCC1 223132393 QZDKXYRHDYOXPT-XZOQPEGZSA-N 468.026 3.830 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 223577380 QUGINQGMFRQDBR-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(F)cc2)cc1 223910711 ZTNWZZOFEBSLQE-UHFFFAOYSA-N 486.565 3.923 0 40 JHAB CC[C@@H](NC(=O)CN(c1cc(OC)c(Cl)cc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 224055455 UAOUEZJCEWUFPX-QGZVFWFLSA-N 485.002 3.708 0 40 JHAB O=C(NCCOCc1ccccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106862 HTDIFSLCJNYXCK-UHFFFAOYSA-N 450.988 3.851 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225113205 PMVJKQMZGCKRPN-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225492787 PQTZFOVXZRLETQ-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225726657 ZPHWAWMEUVPENY-DEOSSOPVSA-N 487.666 3.710 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1nnc(-c2ccccc2)s1 225728836 WJFBSYYMOJLNAS-UHFFFAOYSA-N 472.592 3.570 0 40 JHAB O=C(C[C@H]1CN(C(=O)Cc2cccnc2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257241266 HXJIRPADLZJWRQ-REWPJTCUSA-N 455.986 3.976 0 40 JHAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2ccc(C(=O)O)cc2)C[C@@H](Oc2cccc(Cl)c2)[C@@H]1O 257262766 LMVHUHRAUMMKRB-NGSHPTGOSA-N 494.975 3.849 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2cccn3nccc23)CC1 257276314 NTEBZYBGHLULPW-JOCHJYFZSA-N 462.594 3.530 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@@H]3CCCN3C(=O)c3ccccc3Cn3cccn3)ccnc12 257305857 SRWHFRABRLXZCI-QHCPKHFHSA-N 483.576 3.624 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1 408572128 GVIYQVITOMCHNN-UHFFFAOYSA-N 481.405 3.659 0 40 JHAB Cc1cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC2CC2)ccc1Br 408572893 AJWYPHPIBBAYAM-UHFFFAOYSA-N 489.757 3.967 0 40 JHAB COC[C@@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 408574937 GSZOEGARVYAHJX-LJQANCHMSA-N 454.548 3.825 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1OC 408594904 RBPWFCKBOABENW-JTQLQIEISA-N 466.865 3.682 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1 408664643 QUTDGLCSXOGSQS-SZPZYZBQSA-N 492.528 3.729 0 40 JHAB COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1OC 409004732 QLHWFCMHJFGEHV-UHFFFAOYSA-N 478.586 3.525 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)cc2F)cc1 409056196 GRLWFCOWAPQBPV-UHFFFAOYSA-N 460.502 3.846 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2nc(-c3ccccc3)cs2)cc1 409176648 UFOVZJQMHCCKKI-UHFFFAOYSA-N 452.488 3.880 0 40 JHAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCc1ccccn1 524729844 LRYVZSSUCGVQAB-GOSISDBHSA-N 458.470 3.503 0 40 JHAB biogenic COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC[C@@H]2CCCO2)Cc2cc(F)ccc21 643588326 CYSNARYYSGPRMN-DEOSSOPVSA-N 491.648 3.845 0 40 JHAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccccc1 870677 LIDOZDFROKAVQV-HXUWFJFHSA-N 459.527 3.946 0 40 JHAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 884017 VUIRDNORXMMYKF-JOCHJYFZSA-N 451.592 3.901 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)cc3)cc2c1 923233 GSPFPNFSOIOQCE-UHFFFAOYSA-N 492.553 3.965 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 1372929 GGIUTOKTWHISGV-QFIPXVFZSA-N 476.556 3.500 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccccc2)c(OC)c1 1436301 DKNOMZKGTQUWLL-UHFFFAOYSA-N 468.531 3.740 0 40 JHAB CCOC(=O)c1c(N)n(CCOC(=O)c2ccc(Br)cc2)c2nc3ccccc3nc12 2301332 MDDDCGOYHOHFQN-UHFFFAOYSA-N 483.322 3.963 0 40 JHAB COc1ccc(C)cc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nnc1-c1cccs1 3277440 GYZSPWGAGUOQPG-UHFFFAOYSA-N 472.592 3.728 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O 3421730 FAERUUZJIOUZJM-UHFFFAOYSA-N 450.545 3.710 0 40 JHAB aggregator COc1ccc(/C=C/C(=O)Nc2c(C)cc(C)cc2Cl)cc1S(=O)(=O)N1CCOCC1 3556463 GKOPRRGBQPGFPT-FNORWQNLSA-N 464.971 3.638 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)c(C)c1 6300250 UZJRKMJKQRCASP-NRFANRHFSA-N 498.601 3.594 0 40 JHAB COc1cccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3c2c2cc(OC)ccc2n3C)c1 8602235 MIORXEMJMIHXKO-UHFFFAOYSA-N 455.514 3.769 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(OC)cc3)cc2)CC1 8690330 VDZRKCWCPDTKLA-UHFFFAOYSA-N 485.588 3.781 0 40 JHAB CCOc1ccc2oc(C(=O)OCC(=O)c3ccc4c(c3)CCN4S(=O)(=O)CC)c(C)c2c1 8753815 JLQKVYNHTXXJJR-UHFFFAOYSA-N 471.531 3.892 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc2nc(C)c(Br)cc2[nH]1 9009830 UUWXQKLMPWPQQY-UHFFFAOYSA-N 464.345 3.727 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccc(F)cc2)cc1 9158136 ICZYIQCAMFQCRZ-UEQSERJNSA-N 453.473 3.896 0 40 JHAB O=C(c1cnc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 9254377 VJNZMPKGEDDQRI-UHFFFAOYSA-N 464.591 3.824 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 9348970 QFMWNFUHQROVQU-VOTSOKGWSA-N 493.343 3.774 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1 9356085 RDBDDVKCRREIML-UHFFFAOYSA-N 485.949 3.529 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1ccccc1N1CCOCC1 9549066 OQWRJLVKIUXMBO-UHFFFAOYSA-N 476.552 3.985 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCCCC2)cc1 9587185 IOKMSGQRKAJBSW-UHFFFAOYSA-N 464.349 3.895 0 40 JHAB CCc1cc2c(SCC(=O)Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)ncnc2s1 9642610 WWCSADLLUXRXQH-UHFFFAOYSA-N 477.420 3.939 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1=O 9667449 DMNJRWAYLZUKBP-OAQYLSRUSA-N 477.586 3.508 0 40 JHAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 9670917 UBLIALMIKGRUQM-YADARESESA-N 452.576 3.714 0 40 JHAB O=C(NCCCSc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 9672300 AVAHINMOFRHHSX-UHFFFAOYSA-N 482.587 3.569 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 9720616 VUMGBPPELLOKKN-WQRHYEAKSA-N 474.922 3.957 0 40 JHAB Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 9762284 YXXFFGHBJXRDEU-KRWDZBQOSA-N 459.340 3.596 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c2c[nH]c3ccccc23)cc1 9846776 TWQJOQVMMDKIIP-ZTQUAGCESA-N 488.588 3.925 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)OCO3)c1 10021833 JBOMECUYYWRZKB-ZDUSSCGKSA-N 481.368 3.993 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)sc(C)c1CC 10022232 BYZFIVCEDJJCHH-JOCHJYFZSA-N 475.592 3.579 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1 11548066 GCENPTSMPZMHKI-AWEZNQCLSA-N 453.470 3.701 0 40 JHAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(OC)cccc2s1 12140859 LITNEESCDPDDFA-UHFFFAOYSA-N 475.636 3.844 0 40 JHAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12531059 HHDDSDDNEOLSJO-AWEZNQCLSA-N 490.969 3.575 0 40 JHAB CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 12753927 FGMTTYHUWVXCFG-OAQYLSRUSA-N 460.621 3.887 0 40 JHAB O=c1c(Cl)c(N2CCN(CCc3ccccc3)CC2)cnn1CCOc1ccc(Cl)cc1 12754551 PIBMKLHEXNWBNJ-UHFFFAOYSA-N 473.404 3.994 0 40 JHAB Cc1cc(C)cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1 12756346 WBBVOJWJBMIJIO-UNOMPAQXSA-N 471.966 3.539 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N(CC)CC 12768571 KMWLQEKUYREKDY-UHFFFAOYSA-N 458.939 3.926 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 12817165 VPLUTDCBGAOIII-HXUWFJFHSA-N 479.389 3.658 0 40 JHAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 12911006 DRLQKCFIMAEWRT-DEOSSOPVSA-N 472.607 3.762 0 40 JHAB CC(C)c1cccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1 12985593 MXVOAAPQYYWFSL-UHFFFAOYSA-N 457.552 3.531 0 40 JHAB CCCSc1nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(=S)s1 12993420 OOPCARKKROIPJY-UHFFFAOYSA-N 458.700 3.757 0 40 JHAB CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13085050 LPKNYNGLFRICES-QFIPXVFZSA-N 456.974 3.508 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 13129895 JSYUJAXKAFIZCO-UHFFFAOYSA-N 498.645 3.808 0 40 JHAB CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@H](Cc2ccc(OCCO)cc2)C(=O)O1 13368905 SDBGPLZSWIQIOV-BESOESOGSA-N 477.642 3.880 0 40 JHAB biogenic CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500923 MHJNIKADVCRFFF-QFIPXVFZSA-N 478.553 3.523 0 40 JHAB Cc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 13592632 HCAXZNVTTPBCCR-HNFJUSDZSA-N 476.536 3.644 0 40 JHAB CNC(=O)c1cc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)ccc1OC 13679982 GDFIJSBWFRMBSC-UHFFFAOYSA-N 463.408 3.573 0 40 JHAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O 14108284 DQBFZHSQTXYAFK-QHCPKHFHSA-N 452.514 3.600 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N[C@H](c1ccccc1)c1cccs1 14169603 PHZUKXOEEHOAMM-NFBKMPQASA-N 458.543 3.598 0 40 JHAB CCn1cc(C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)c(=O)c2ccc(C)nc21 14180328 LOQFBRXUMWNUCU-QZTJIDSGSA-N 482.606 3.929 0 40 JHAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 14199770 WEFIWQXTBRYZQT-UHFFFAOYSA-N 493.301 3.741 0 40 JHAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(c2ccccn2)CC1 15673526 KIOMCBDDFQMEDD-VXKWHMMOSA-N 491.661 3.869 0 40 JHAB biogenic,in-vitro Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959931 WUDQOZHPNAPWJM-IDCDSMMUSA-N 499.998 3.854 0 40 JHAB biogenic CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)ccc21 16809120 KCKXNSBHJFUTQD-CQSZACIVSA-N 493.585 3.520 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1 17135775 VIQJLSNPRDJTGY-UHFFFAOYSA-N 469.013 3.954 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19941589 LNTVNJYUUVAWNB-RUZDIDTESA-N 485.636 3.875 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20019592 UOIRSFUGNDZKFS-GJZGRUSLSA-N 469.401 3.782 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC[C@@H]4CCCO4)cc3c2)cc1C 20447979 AKWFAPIBZDQXGH-SFHVURJKSA-N 474.604 3.952 0 40 JHAB O=C(COc1ccc2ccc(=O)oc2c1)OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 21262005 UCCWTDDOEOFHFD-QFIPXVFZSA-N 471.465 3.882 0 40 JHAB CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 21577604 SUSXATHAKNZSAP-UHFFFAOYSA-N 495.070 3.772 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@@H](C)CCc2ccccc2)C(C)C)c1 21894846 RZTHWKSIRWQVQA-RDPSFJRHSA-N 487.666 3.609 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)cc1OC 22767436 STPQMKYBCJBPBT-NRFANRHFSA-N 458.605 3.843 0 40 JHAB O=C(CN1CCN(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1 22799619 XSBKYKDGJNARIL-HHHXNRCGSA-N 494.998 3.941 0 40 JHAB NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CCC(=O)N[C@@H](CCCc1ccccc1)c1ccccc1 23010530 GGUKSUUHRZRQRO-QFIPXVFZSA-N 493.585 3.512 0 40 JHAB O[C@H](COC[C@@H]1COc2ccccc2O1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 23473272 KJMNBTFDTVAIRH-IZZNHLLZSA-N 474.601 3.611 0 40 JHAB CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C2CCCC2)NC(=O)N[C@H]1c1ccco1 27574799 JDOFRSBBXPCSLB-QHCPKHFHSA-N 467.522 3.624 0 40 JHAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3nc(-c4ccccc4)cs3)CC1)C(=O)C2 30952791 REJUJMJQTXLHMH-WZONZLPQSA-N 459.637 3.657 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cs1 31647780 CDWJQYKEUPJQGG-UHFFFAOYSA-N 468.604 3.504 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 32125199 BVJSZPDRDDABGL-UHFFFAOYSA-N 459.015 3.700 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2cc(NC(C)=O)ccc2C)cc1 32717127 ZDQNYPWLKPGQFX-UHFFFAOYSA-N 481.574 3.735 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(C4CCCCC4)C3=O)[C@@H](c3ccco3)C2)cc1 32911114 CQSCHARQXBQHLU-QFQXNSOFSA-N 478.549 3.857 0 40 JHAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 34687646 CZDJORGSVNFOIP-RQZCQDPDSA-N 465.819 3.834 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CCC[C@H](C(=O)N4CCOCC4)C3)ccc21 34894765 BVIWZKHWNYMUSK-PMACEKPBSA-N 462.594 3.712 0 40 JHAB COc1cc(/C=C/c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc(Br)c1O 40146054 JZSBRMODDXQSTL-BQYQJAHWSA-N 468.351 3.975 0 40 JHAB CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc4c5c([nH]c34)CCCC5)C2)CC1 48235917 QPCUOWFYCOEPGD-LJQANCHMSA-N 494.636 3.978 0 40 JHAB CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1 48312126 AWHJNOWYXJBXEZ-UHFFFAOYSA-N 452.385 3.654 0 40 JHAB CC(C)CNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CC[C@@H](C)C4)CC1 57290115 QGKFUDCKABWFTJ-GOSISDBHSA-N 478.666 3.772 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 57473143 GVKHJTXVYPJHKQ-UHFFFAOYSA-N 461.905 3.706 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)c1 57486434 JXRXIYCJFDTQCM-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB O=C(CNC1(c2ccc(Cl)cc2)CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 62590192 JQBNFYZAPFSXCQ-UHFFFAOYSA-N 492.041 3.749 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3Cl)c2=O)c1C 67218538 YLIFMJLWBAXZGY-UHFFFAOYSA-N 471.941 3.940 0 40 JHAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nn(-c4ccc(F)cc4)c(=S)s3)oc(C)c12 89568157 RGHQHTQFILXSRG-UHFFFAOYSA-N 463.541 3.980 0 40 JHAB CNS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3c2cnn3Cc2ccccc2)cc1 95541106 DTUHZYHPMSQXCK-UHFFFAOYSA-N 462.457 3.545 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H](C)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102088075 QTQJEBFRRPZPPX-NUWXZYAJSA-N 463.759 3.791 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)/C(=C\N[C@@H](Cc3ccccc3)C(=O)OC)c3ccccc3C2=O)cc1 102150263 VHQWIWLEQFFYGU-IEUUHXEXSA-N 498.535 3.765 0 40 JHAB COc1ccc(OC)c([C@@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccccc4Cl)cnn32)c1 102820751 SWWPNXRTRDNWPS-SFHVURJKSA-N 454.870 3.789 0 40 JHAB O=C(N[C@@H]1CCCN1C(=O)/C=C\c1ccccc1)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 104235785 KJHNJBWYWNWBME-JGIVPIATSA-N 458.562 3.609 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)Nc1ccc(Br)cc1Cl 105058647 PDHVSQIAMKYERU-UHFFFAOYSA-N 465.687 3.551 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223673361 ZJLJKJYPPSSZFC-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223748027 LYBKDNCBGAETAR-OAQYLSRUSA-N 485.650 3.709 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCSC3CCCC3)Oc3cc(C)ccc32)cc1 224663336 FJDSSRXANRBHMJ-QHCPKHFHSA-N 490.647 3.752 0 40 JHAB C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224824154 CJVJAFPPNQSVSZ-SFHVURJKSA-N 464.031 3.797 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 225786128 VJZRHICDBVUHIH-UHFFFAOYSA-N 495.022 3.729 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 226401413 PSVROQUSGWSVJL-FWXGHANASA-N 458.358 3.611 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 252515835 NYGLKNUWDMPYNP-DBXWQHBBSA-N 481.412 3.611 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)CCC3CCCC3)C2)CC1 257217713 DAGWLDXHNRFMRY-HHHXNRCGSA-N 455.643 3.809 0 40 JHAB CN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)C2(C)CCN(Cc3ccccc3)CC2)C1 257269250 MPFCJPKURYKDCI-MHZLTWQESA-N 453.602 3.523 0 40 JHAB CNc1nc([C@H]2CCCCN2C(=O)CCCn2c(C)nc3ccccc32)nc2c1CCN(C(C)=O)C2 257277768 NZGXDKLRLUZTSJ-XMMPIXPASA-N 489.624 3.615 0 40 JHAB COc1cccc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)c1OCc1ccccn1 257343288 ZSHJTGWMQRULRI-FQEVSTJZSA-N 472.545 3.648 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408643740 RLMDHOFDUZALBI-HJNYFJLDSA-N 460.530 3.629 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)cc1 408650276 ARIDNWCALOYETM-BMKACVANSA-N 472.541 3.909 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3c(C)[nH]c4ccccc34)c2=O)=N1 409050327 UOXDMBCUDHJTIB-LJJBLSSYSA-N 457.555 3.588 0 40 JHAB COc1ccc(C)cc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 409190215 PXLYOJKPGRGIPU-UHFFFAOYSA-N 468.531 3.609 0 40 JHAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1c[nH]c2ccccc12 524729497 VVQHIOMNERIJAF-RUZDIDTESA-N 450.498 3.642 0 40 JHAB biogenic COc1ccccc1C(=O)C[C@]1(O)C(=O)Nc2c(Br)cc(Br)cc21 684588 FCSGLUXDVYRWSY-QGZVFWFLSA-N 455.102 3.633 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)Nc1ccccc1)OCCO3 891257 FLYVBDSIHLQGHO-IBGZPJMESA-N 451.548 3.677 0 40 JHAB COc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)cc2)c1 979226 PFJYXEXTVLDRSQ-UHFFFAOYSA-N 450.560 3.784 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375456 MHQCHZNRBCZRDV-HSZRJFAPSA-N 488.592 3.848 0 40 JHAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)c1ccccc1 3257818 TXYACVVXTYXFFM-UHFFFAOYSA-N 498.988 3.891 0 40 JHAB O=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3524179 NAJOILVYLOVCKX-UHFFFAOYSA-N 481.977 3.743 0 40 JHAB Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccncc4)c(=O)n2C3)c2ccccc21 3841947 UHDRPALPPOFTQE-AZUAARDMSA-N 453.546 3.607 0 40 JHAB biogenic,in-vitro COc1cc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c(OC)cc1Br 6154245 PLPADCVADOAOPW-UHFFFAOYSA-N 469.401 3.594 0 40 JHAB COc1ccccc1N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1 8746763 STAANDFYYHETCO-UHFFFAOYSA-N 475.574 3.766 0 40 JHAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@H](CO)c4ccccc4)c(C)c13)CCC(C)(C)O2 8764473 YHFGRDLCPIWUFD-HXUWFJFHSA-N 465.546 3.996 0 40 JHAB biogenic O=C(CN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O)N1CCN(c2ccccc2)CC1 8767409 XDISDJVFJLWEHI-FOWTUZBSSA-N 492.420 3.896 0 40 JHAB COc1ccc(C(=O)N(C)Cc2cccc(F)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 8861424 CZEZPRZQLLAUIQ-UHFFFAOYSA-N 456.539 3.927 0 40 JHAB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 8969987 OTVFKKCVIQSWDH-VDNWNZSNSA-N 460.292 3.564 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cc(-c2ccccc2)n[nH]1 9187287 UPXXIVUVAQDOCJ-UHFFFAOYSA-N 488.346 3.681 0 40 JHAB CC(C)C[C@H](C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 9254083 UUXCFUZHJBRPBD-JAXLGGSGSA-N 463.530 3.691 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)/C=C/c1cccc(C(F)(F)F)c1 9284089 IJLSLMMWQMFNRH-SLZMIMFISA-N 484.496 3.848 0 40 JHAB O=C(NCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccc(N2CCCC2=O)cc1 9337047 YKFFHZRCDJZLAR-SFHVURJKSA-N 462.575 3.559 0 40 JHAB COc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccc(C)cc1 9382235 QNWCTKDORVXZEP-QHCPKHFHSA-N 499.614 3.915 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)N2CCCC2)cc1 9396738 NTYPQPOLQXXZBG-VWLOTQADSA-N 485.650 3.827 0 40 JHAB O=C(Cn1cnc2cc(F)ccc2c1=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9411688 FVZRJWNSVRZJEK-UHFFFAOYSA-N 451.479 3.602 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccccc2OC)cn3C2CC2)CC1 9421007 XBYJWXJIHQYWFX-UHFFFAOYSA-N 464.541 3.878 0 40 JHAB Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)c1C 9518216 TZBGYAIXFZYMEW-UHFFFAOYSA-N 491.495 3.971 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)nc3ccccc32)cc1 9534122 XTPGHBRQFPDPPS-GOSISDBHSA-N 485.540 3.976 0 40 JHAB CCCNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 9546647 HRRUMLOFBAQMAW-UHFFFAOYSA-N 499.684 3.664 0 40 JHAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)c(OC)c2)SCC3)c1 9603089 CXCCYHIFFZVDEK-UHFFFAOYSA-N 485.587 3.637 0 40 JHAB COc1ccc(C)cc1-n1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O 9632432 NUJPHUCQCIAPHA-UHFFFAOYSA-N 488.569 3.821 0 40 JHAB CC[C@@H]1CCc2sc(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc2C1 9718320 VVGVLPWRUNBZKI-LLVKDONJSA-N 454.470 3.592 0 40 JHAB O=C(CSc1nc2ccccc2[nH]1)NCCCCCNC(=O)CSc1nc2ccccc2[nH]1 9805824 MKDRVOAGBQNAPD-UHFFFAOYSA-N 482.635 3.726 0 40 JHAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)cc1 9856898 CXPNTYXQBHBEIK-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1c(-c2ccccc2)nc2ccccn12 9862985 NTDICMCVYHYYEA-UHFFFAOYSA-N 455.562 3.908 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Cl)cc2Cl)c1 9906162 XOFGZKBPSSERTI-UHFFFAOYSA-N 450.322 3.701 0 40 JHAB COc1ccc(OCc2nnc(SCc3cc(=O)n4c5c(sc4n3)CCCC5)n2C)cc1 9959267 FTDMZJHANHJWGU-UHFFFAOYSA-N 469.592 3.643 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1C 10029450 APRMMMMOFZHMTE-AWEZNQCLSA-N 465.535 3.594 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)N2CCCCC2)cc1 10109559 MZNPNVYQRGOVET-HSZRJFAPSA-N 464.541 3.646 0 40 JHAB CCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341876 UTQIZSCVMLXLBV-SFHVURJKSA-N 471.970 3.853 0 40 JHAB Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(Br)c3)c(=O)n(-c3ccccc3)c2n1 12446353 KHQNAKLXIWRRRW-UHFFFAOYSA-N 479.334 3.565 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1 12476914 HFDCHLQNMALUJL-FQEVSTJZSA-N 497.596 3.570 0 40 JHAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12531055 HHDDSDDNEOLSJO-CQSZACIVSA-N 490.969 3.575 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(Cc2c(F)cccc2Cl)CC1 12688121 UJRVGPWSCHLOMG-UHFFFAOYSA-N 456.949 3.540 0 40 JHAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12748587 RAXPXNLVYSKNIJ-UYAOXDASSA-N 462.575 3.556 0 40 JHAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1Oc1ccccc1 12811779 VXNZJROQZSJXGM-UHFFFAOYSA-N 467.547 3.550 0 40 JHAB O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 12813194 DHCSZMLALBGVPM-UHFFFAOYSA-N 457.442 3.977 0 40 JHAB CCCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12860702 AGNDKKPSWFPBMA-UHFFFAOYSA-N 477.952 3.816 0 40 JHAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCc1nc(-c2ccccc2)no1 12915034 WGRSOUZBTJAOKS-UHFFFAOYSA-N 451.914 3.998 0 40 JHAB COc1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)cc(OC)c1Br 12924153 OLBRCJFBVATKTQ-TXEJJXNPSA-N 470.389 3.784 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)c1C 12942478 APGNLIACNUTUFG-UHFFFAOYSA-N 486.410 3.812 0 40 JHAB Cc1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1 12993256 ASZYHIIDTVMBIG-UHFFFAOYSA-N 463.987 3.534 0 40 JHAB O=C(CN1CCN(C(=O)Nc2ccccc2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12996586 JIWPCRJGJVFFRD-LJQANCHMSA-N 463.607 3.852 0 40 JHAB Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nn2)c(C)c1C 13009392 OYCCGHJAKDBLMX-UHFFFAOYSA-N 488.617 3.765 0 40 JHAB CCCSc1nsc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1 13027945 RFRGKGDOZQROQX-UHFFFAOYSA-N 480.681 3.958 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3csc(CC(=O)Nc4cc(C)ccc4C)n3)CC2)cc1 13040141 NLBNNASFARBQIM-UHFFFAOYSA-N 498.674 3.756 0 40 JHAB CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1OCC(C)C 13108872 VTKHKCVYSTYLJD-UHFFFAOYSA-N 450.557 3.631 0 40 JHAB COC(=O)c1ccc(OC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 13108949 ABROOOZQBGVEKG-AMGIVPHBSA-N 477.557 3.878 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c2c[nH]c3ccccc23)cc1 13164603 JFQBHHIWVKCTQX-OAQYLSRUSA-N 474.561 3.679 0 40 JHAB Cc1csc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)n1 13505626 LBPYXSQZPGTFOO-XUZZJYLKSA-N 498.649 3.978 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 13692551 RAVIAJLSSCJYAY-UHFFFAOYSA-N 467.528 3.756 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)c1 13829310 IBXIFAREFXOACJ-IYBDPMFKSA-N 470.551 3.664 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 13844630 JJSOOCYAQBNPPB-QHCPKHFHSA-N 452.532 3.989 0 40 JHAB Cc1ccc(N(CCC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 14093103 QOWYIOHFYXRBGW-UHFFFAOYSA-N 452.532 3.990 0 40 JHAB COc1ccc(N(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)S(=O)(=O)c2ccc(C)cc2C)cc1 14265107 YKFMVFOQPIUWBK-UHFFFAOYSA-N 494.573 3.706 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 15526122 CNOBTZLYZGNIBI-UHFFFAOYSA-N 457.596 3.725 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c(OC)c1OC 15679407 GFNCOZLASSWEHN-UHFFFAOYSA-N 470.957 3.714 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccc(OC)cc4)nn3c2C)cc1 15823557 HASKKPJVJSWXRG-UHFFFAOYSA-N 472.592 3.695 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2ccc(Br)cc23)c1 15972653 ILCRAYLKFKNHIM-BKTORNKPSA-N 486.366 3.737 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 15999136 OTVFKKCVIQSWDH-SUWCGCSTSA-N 460.292 3.564 0 40 JHAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1 16084487 USSMRZXHMLZQGQ-KRWDZBQOSA-N 473.469 3.574 0 40 JHAB CCOc1ccc(N2CCn3c(SCC(=O)Nc4ccc(OC)cc4OC)nnc32)cc1 17307734 OXVCCEXEBHMBFH-UHFFFAOYSA-N 455.540 3.577 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1 18227629 APHHQDXYHZEAFW-IYBDPMFKSA-N 459.593 3.653 0 40 JHAB NS(=O)(=O)c1cc(C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)c(Cl)cc1Cl 19622196 GHSNZAQUVTYJGC-SFHVURJKSA-N 471.362 3.551 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19941336 ZFZZHQBOPYKFMC-SANMLTNESA-N 499.619 3.945 0 40 JHAB C[C@H]1Cc2cc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)ccc2N1S(C)(=O)=O 20005084 JMDGFBTULXHGOC-YJBOKZPZSA-N 471.604 3.833 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 20019169 ZHUQKULJAORJCC-MOPGFXCFSA-N 468.575 3.991 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 20455696 GTNYNMMYBZUCCN-DVECYGJZSA-N 450.560 3.970 0 40 JHAB O=C(CSc1nnc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1)Nc1ccccc1 23141604 YQOIKBDIMUNJMQ-UHFFFAOYSA-N 475.546 3.510 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 23956357 AANBSIAQVHUIKF-RUZDIDTESA-N 479.602 3.599 0 40 JHAB O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccc(NC(=O)CN2CCOCC2)cc1 25323587 PTOADNCTUZYSFY-UHFFFAOYSA-N 463.534 3.600 0 40 JHAB O=C(c1ccccc1F)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 26212973 NQMDPXPCMXYPAU-NRFANRHFSA-N 473.548 3.816 0 40 JHAB O=C(NC1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1)c1ccccc1 28795381 KSXLQSZIQWVNOJ-UHFFFAOYSA-N 487.585 3.829 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 30752377 WVHHFMVDPMIIBF-MRXNPFEDSA-N 459.370 3.991 0 40 JHAB COc1cccc(N2CCN([C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c1 30963578 MZXMZPYTXUGVIG-GOSISDBHSA-N 492.542 3.700 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)Nc2ccc(-n3cnnn3)cc2)cc1 32675914 DIGLQZLQNFWLKU-VWLOTQADSA-N 495.543 3.768 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)N(C)C[C@H]3COc4ccccc4O3)[nH]c(=O)c2c1C 32966809 VRASGVFHDPHDRX-GJZGRUSLSA-N 459.593 3.522 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(C)cc2)C(C)C)n1C 33778030 ZASDJARBVKNDHF-NRFANRHFSA-N 495.605 3.768 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 35349116 PNDQZHOCSQKNEU-VWLOTQADSA-N 479.602 3.690 0 40 JHAB Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NC[C@H]1CCCN2CCCC[C@H]12 36584274 HZXSYXJULHJHAR-CRAIPNDOSA-N 483.059 3.900 0 40 JHAB biogenic COc1cc([C@@H]2CC(=O)N=C3NC=NN32)c(Br)cc1OCc1ccc(Cl)cc1 38202997 DLAOBLXYKWSQSK-HNNXBMFYSA-N 463.719 3.866 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1 41077525 XVKXJKIHKRTTDO-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cc(Cl)ccc1Cl 44857346 RBLPEOQWPLJNNW-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1)c1ccccc1 57273650 QULJJTXGWHMVAD-HXUWFJFHSA-N 458.562 3.644 0 40 JHAB Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c1 57504556 YZUOUONBVXRGIS-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 58161330 PVPLCRVUVHOZDX-OAQYLSRUSA-N 463.603 3.996 0 40 JHAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1ccc(Cl)cc1C(F)(F)F 67239578 DRHXLMJCJPAEES-UHFFFAOYSA-N 496.902 3.958 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)CC2=O)cc1 111882690 NIXGHJQRUIYOHG-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)C1 139078533 HGCBJAFVZPMZAD-OXJNMPFZSA-N 473.533 3.863 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222427965 SETNSGXULIORCF-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCc3cc(Br)ccc32)cc1 222847952 ZBNHQUGRNAFVBA-UHFFFAOYSA-N 451.386 3.658 0 40 JHAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 222851100 LCRPYGMOFOEVMQ-UHFFFAOYSA-N 460.596 3.564 0 40 JHAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1 222940112 HWTQRDPXXCISQJ-HNNXBMFYSA-N 482.996 3.508 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223546636 ZFROQVUYWYECPM-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224105413 UUGHEQOQLMAOSX-NRFANRHFSA-N 495.645 3.650 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224656110 ZHASWSIVWYFQTN-LJQANCHMSA-N 499.608 3.687 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224827139 CLVDKLCKHNJHQJ-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1 225848384 XMZNWVWXEHMVKV-UHFFFAOYSA-N 464.543 3.796 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230448 RXMMEWSBLGJVDU-MNGFJMBLSA-N 482.536 3.716 0 40 JHAB Cc1cccc(N2[C@H]3CCCN(C(=O)COCC(=O)O)[C@H]3C[C@@]2(C)Cc2cccc(F)c2)c1 257226212 FJQXVWOFASANLS-JCYRPKCISA-N 454.542 3.806 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(F)cc3)Oc3cc(C)ccc32)cc1 260846263 JSGJXHCDKYKCHM-XMMPIXPASA-N 484.549 3.594 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)N1CCOCC1 408601299 FGIYSGDFSQUOLJ-IBGZPJMESA-N 482.558 3.906 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)cc2)cc1 408608593 ODCWNMXPVATMME-OAQYLSRUSA-N 493.585 3.957 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408642569 OZOBNBBOBFUTEL-LPTQZCDUSA-N 466.921 3.978 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)CC1=O 408656042 HCZYUUQLGPTLHH-VZVVXEKASA-N 460.530 3.879 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)c1 408700060 AMKWLQPHLOPTGZ-SFHVURJKSA-N 476.595 3.875 0 40 JHAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1OC 409053209 YOQAUDUMBHNJEW-UHFFFAOYSA-N 471.985 3.558 0 40 JHAB CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc(Cl)c1O 409059046 ONUSVCOCSQOUOZ-YVLHZVERSA-N 476.938 3.601 0 40 JHAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)O 409228333 XJSNLUIXVNGXPS-VGOFMYFVSA-N 481.686 3.672 0 40 JHAB Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(C2CCN(C(=O)CN3CCOCC3)CC2)n1 585263029 ICDZZOGSUBBTPO-UHFFFAOYSA-N 478.622 3.690 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1cccs1 631561 VPQYNHMDHYLTHT-MUMAZLPKSA-N 489.416 3.622 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)cc1 1339457 HODVIJYQAHEUKD-SANMLTNESA-N 496.527 3.519 0 40 JHAB Cc1cc(OCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 2125282 VFTFPHPJMSJPID-LJQANCHMSA-N 469.921 3.825 0 40 JHAB biogenic Cc1sc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)n(Cc3ccco3)c(=O)c2c1C 2367632 GGIVRFBXIITCPL-UHFFFAOYSA-N 468.560 3.546 0 40 JHAB Cc1c(NC(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)n(-c2ccccc2)n1C 2657996 MABLCXSNPAVEDP-UHFFFAOYSA-N 452.565 3.810 0 40 JHAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 2680937 HFFNCNUUQZJIFN-CVGPFBNFSA-N 494.638 3.917 0 40 JHAB O=c1c2ccccc2nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1C[C@@H]1CCCO1 3533984 LJQFZHFIBQYYIO-INIZCTEOSA-N 499.390 3.638 0 40 JHAB COc1ccc(NC(=O)[C@@H](C(C)C)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 3771363 SLGFIAJXEMJPCG-AREMUKBSSA-N 499.567 3.917 0 40 JHAB C[C@@H]1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(Cc3ccccc3)c(=O)c2S1 4800836 BMCFNNFCXVZPBU-LJQANCHMSA-N 492.670 3.769 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6075061 WEGXEYUMENOUAZ-NRFANRHFSA-N 496.568 3.819 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2CC)cc1 6135583 JRIUPSUGVZUXEG-UHFFFAOYSA-N 469.567 3.826 0 40 JHAB O=C(CN1CCCC1=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 8706834 PPAUVHZXFZMCGF-UHFFFAOYSA-N 491.013 3.692 0 40 JHAB CCOC(=O)c1csc(N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)n1 8711453 WGJLTRRGDQYFMP-OAHLLOKOSA-N 464.263 3.948 0 40 JHAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9090043 IJTBVAFVXLUVTK-GOSISDBHSA-N 481.556 3.895 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1 9133902 PGHPBMJJZQYFOA-UGKGYDQZSA-N 476.570 3.795 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)cc1 9262317 LYJGXUFSTZPVLK-OVCLIPMQSA-N 464.703 3.648 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1C 9263020 MQZSWRNTNLUQKG-UHFFFAOYSA-N 463.922 3.528 0 40 JHAB COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 9283510 FEWKXVSABMNBQN-UHFFFAOYSA-N 479.508 3.941 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nnc(-c2ccc(F)cc2)o1 9460336 HHUIQCJLFIVXQT-OAHLLOKOSA-N 459.499 3.968 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)s3)ccc2N2CCOCC2)cc1 9490909 JJHBJYCUQGRICG-UHFFFAOYSA-N 487.603 3.955 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C)Cc3nc4ccccc4s3)nnc2N2CCOCC2)cc1 9548870 GNLQAYZEOGENOP-UHFFFAOYSA-N 494.646 3.773 0 40 JHAB CCN1CCN(c2ccc(NC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)cc2)CC1 9638552 YRMGLXDREPITRR-UHFFFAOYSA-N 479.631 3.967 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)cc1 9872416 SUHIOMYYBZEABA-QHCPKHFHSA-N 483.615 3.883 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCC[C@H]1c1ccccc1)n2CC(C)C 9895890 ATOCCQBEDRWFEL-FQEVSTJZSA-N 465.598 3.639 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 9953762 NWZOIAIWWCPMIU-UHFFFAOYSA-N 498.609 3.603 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)nc2ccccc21 9960587 ZVBQEWCIGWQHFB-UHFFFAOYSA-N 492.601 3.821 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 11173746 DWWZZLQPMZSYIR-AWEZNQCLSA-N 462.476 3.636 0 40 JHAB Cc1sc(-c2ccc(Cl)cc2)nc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 11865742 RTXSYTVLXOSNFD-FQEVSTJZSA-N 483.977 3.896 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3Cl)N3CCN(C(C)=O)CC3)c(O)n2n1 12341956 WLYZFMLURAPCSY-MRXNPFEDSA-N 454.383 3.619 0 40 JHAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCCN(c2ncccn2)CC1 12391244 CRODLNHZCDQGIX-XMMPIXPASA-N 457.534 3.875 0 40 JHAB COc1cccc(NC(=O)Cn2nc(Nc3ccc(F)cc3)c(S(=O)(=O)c3ccccc3)c2N)c1 12415361 YKRWHXFCOAKYPQ-UHFFFAOYSA-N 495.536 3.828 0 40 JHAB COc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc1OC 12421580 IUHDXEQFMMPHGX-UHFFFAOYSA-N 454.486 3.967 0 40 JHAB O=C(NCC(=O)N(c1ccccc1Cl)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12486401 NPHYSPFPOZHZLM-NTKDMRAZSA-N 495.963 3.733 0 40 JHAB CC(C)(C)P(=NC(=S)N1CCN(c2ccccc2)CC1)(N1CCOCC1)N1CCOCC1 12524171 WRMQQBHQMLEEGN-UHFFFAOYSA-N 479.631 3.588 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)N1CCCC1 12557660 PVBPDMXMNROPQY-JOCHJYFZSA-N 496.633 3.743 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(N4CCN(CC)CC4)cc3C)CC2=O)cc1 12606706 WLVAGEFGZHIHPD-HXUWFJFHSA-N 450.583 3.527 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnnn3Cc3cccs3)[C@@H](c3ccco3)C2)cc1 12679904 PEIZRLXHSKCRKL-LJQANCHMSA-N 480.575 3.855 0 40 JHAB O=C(CN1CCC(NS(=O)(=O)c2cccs2)CC1)Nc1c(Cl)cccc1C(F)(F)F 12788781 BJPGDTWWRXRBNJ-UHFFFAOYSA-N 481.949 3.802 0 40 JHAB CCc1ccc([C@@H](NCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c2cccs2)cc1 12995195 JCLQITIEAWJKMR-BFDGSKQISA-N 454.596 3.521 0 40 JHAB CCCCN(C(=O)CN(C)C(c1ccccc1)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13041249 KISPNQXBZOAMMV-UHFFFAOYSA-N 491.636 3.629 0 40 JHAB Cc1nc2sc(C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)c(C)c2c(=O)[nH]1 13069060 CJKZCGBYYYHVMP-UHFFFAOYSA-N 468.560 3.905 0 40 JHAB O=C(c1ccccc1)N1CCN(Cn2nc(-c3cccnc3)n(-c3ccccc3)c2=S)CC1 13072083 FLBBHXNNKMCYLU-UHFFFAOYSA-N 456.575 3.881 0 40 JHAB COc1cc(CC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)cc(OC)c1OC 13147802 UVHHQKPNYKAELD-UHFFFAOYSA-N 476.595 3.847 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)CCCc4nc5ccccc5s4)CC3)[nH]c(=O)c2c1C 13163464 WLTJQCMKBTVWCT-UHFFFAOYSA-N 481.647 3.878 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499318 AVXOKLJMHREZGH-DEOSSOPVSA-N 488.592 3.930 0 40 JHAB O=C(CCC(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)Nc1ccccn1 13501484 YLNUNSDFZWZAIS-BKMJKUGQSA-N 496.583 3.747 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1 13508738 LGIMBNOUMMSEDJ-HHHXNRCGSA-N 494.555 3.517 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C[C@H](Sc4cccc(N)c4)C3=O)cc2)cc1 13576308 UNFYTXQFJRJGMM-QHCPKHFHSA-N 490.537 3.741 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 14269076 SZNWUXRBXZLMKB-QPJJXVBHSA-N 471.451 3.627 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(C(N)=O)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1 14830555 RJXMFLZFHXWAET-ILBGXUMGSA-N 473.529 3.926 0 40 JHAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCCCN3CCOCC3)c3ccccc3)n2)cc1 15441415 RUVMDEUGFUJYOK-QFIPXVFZSA-N 481.622 3.542 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 15536320 ZFASWWVHBXSDOB-QFIPXVFZSA-N 482.506 3.790 0 40 JHAB CC(C)[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4F)CC3)N2C1=O 15783360 JTJCDNHVGPTOAT-JOCHJYFZSA-N 479.581 3.522 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)cc2c1 15936099 LQBYPQOWFWVEPA-XMMPIXPASA-N 460.486 3.935 0 40 JHAB COc1ccccc1CNC(=O)CSc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12 16045639 CMQMPQIKWYGHFZ-UHFFFAOYSA-N 499.596 3.818 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1Cc1ccccc1)OCO3 19371148 IMCRUTKWMLVKER-UHFFFAOYSA-N 494.555 3.537 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2cccnc2)[C@@H]1C(=O)OCc1ccccc1 20059152 LRYVBAYFBKDOPU-JHXDXHAQSA-N 473.525 3.608 0 40 JHAB COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)ccc1OC(F)F 20133539 LDGUPLISEQFWSE-LJQANCHMSA-N 456.453 3.828 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)c1ccccc1 20245267 HQKVESYHWAAUNE-GOSISDBHSA-N 498.580 3.568 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1 20463560 DTFILVHLQHUHSG-DQEYMECFSA-N 485.669 3.735 0 40 JHAB biogenic,in-vitro Cc1cc(C)c([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1C 22535828 SJLOGZIMHWIZFO-MRXNPFEDSA-N 453.402 3.872 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1OC 23109891 JEAFDZIKRLEMRO-UHFFFAOYSA-N 487.405 3.728 0 40 JHAB C[C@H](C1CC1)N(Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(F)(F)F 24974320 JFWIDIDYORWHMF-CYBMUJFWSA-N 479.546 3.605 0 40 JHAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN(C)C)CC(=O)N32)cc1 26772263 GLNJAUHWOSRMOG-IGKIAQTJSA-N 458.606 3.928 0 40 JHAB biogenic COC(=O)c1ccc(Nc2nnc(SCc3ccc(OC)cc3)n(-n3cccc3)c2=O)cc1 28534933 OQCMRKBJZJTVJA-UHFFFAOYSA-N 463.519 3.582 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 30013147 IVLRRSVPCLTENX-SFHVURJKSA-N 452.580 3.839 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1Br 30503425 YAQFATQNWUOMGB-UHFFFAOYSA-N 453.402 3.922 0 40 JHAB COc1ccc(C(=O)NC[C@H]2CCC[C@@H](CNC(=O)c3ccc(OC)c(OC)c3)C2)cc1OC 30836518 RDNKTJYUZFJSCL-HDICACEKSA-N 470.566 3.687 0 40 JHAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)c1 31066013 LVDLTBBRWRMMED-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB COc1ccc(-n2ncc3c2N=C(O)C[C@@]32C(=O)N(C)c3ccc(Br)cc32)cc1 32105471 LNCXYLNXJCFJSD-NRFANRHFSA-N 453.296 3.898 0 40 JHAB O=C(COc1ccccc1)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 32125049 FBWXFOSAUWYOOT-UHFFFAOYSA-N 474.586 3.541 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)o1 33385784 HTVIAKOXDZNGJB-UNOMPAQXSA-N 450.422 3.877 0 40 JHAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NCCc3ccc(Cl)cc3)nnc12 35528537 BQBZYIKPOQUTNT-UHFFFAOYSA-N 457.987 3.707 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(SC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nnc12 36395678 ZRLLHJGSDQBFIM-QGZVFWFLSA-N 487.626 3.820 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(C)c3cnn(-c4ccc(C)cc4)c23)cc1OC 38488204 VPMGOKZTOMVJFI-UHFFFAOYSA-N 477.590 3.901 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 39563691 JGTUQDOGNAPFRC-SSUIOBEFSA-N 485.993 3.947 0 40 JHAB CCCCN(C)C(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)CC1 40155967 KPNDKMSHDKHEFW-OAQYLSRUSA-N 455.624 3.586 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(Br)cc1 47157132 OJOPRFKLZPBCGV-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)c(C)c5)nc34)n2)c1 57503189 ZQIUOFKAUZXVNP-UHFFFAOYSA-N 454.490 3.777 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2C)cc1 89651329 PUHGSFNDVDGQOD-UHFFFAOYSA-N 454.504 3.828 0 40 JHAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)C1CCCCC1 101131422 ZSTQIQZFCZVEEE-MUGJNUQGSA-N 494.419 3.572 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc2c(c1)CCC2 139348606 RNENQTHAVJBLMN-UHFFFAOYSA-N 459.933 3.992 0 40 JHAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccccc1F 144970493 KNZKYNIJKKFMRR-LJQANCHMSA-N 461.493 3.513 0 40 JHAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCC4)c3)s2)cc1 223531671 LIGFHFKLJBZJCX-UHFFFAOYSA-N 490.632 3.972 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 223566173 SZTCPYAHYDLZHO-UHFFFAOYSA-N 470.591 3.980 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccccc2F)cc1 223591329 PXKYHXPNNMMLJL-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1cccc(C)c1C 223968368 TXRPDKFOMCQPRH-UHFFFAOYSA-N 474.623 3.614 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224084186 MRXRZNIWDWAIBW-RUZDIDTESA-N 480.586 3.596 0 40 JHAB C[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 224643707 KCPXJXJWCMGUBZ-LLVKDONJSA-N 454.936 3.791 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225025572 IPJBYJLENFOCJB-RTBURBONSA-N 494.057 3.746 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 225219435 ROWJMFMNTRXDEB-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225485940 FXIJYNSJOXDWSX-PGRDOPGGSA-N 494.057 3.683 0 40 JHAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C 225503007 WTMCMLDFBGMIGY-BJKOFHAPSA-N 463.607 3.758 0 40 JHAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)c3ccc(C)cc3)s1)CC(C)(C)O2 225726191 LAVJRGHLPYWFGH-KRWDZBQOSA-N 488.591 3.688 0 40 JHAB CCc1cc(Br)cc(CC)c1NC(=O)CN(C)S(=O)(=O)c1cc(OC)ccc1OC 226056817 GSVOJWJQZQETCD-UHFFFAOYSA-N 499.427 3.850 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1 226077228 IFDPJYUCOFCHAO-GOSISDBHSA-N 487.025 3.826 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)CN4CC(=O)Nc5ccccc54)CC[C@H]3O[C@@H]21 257201693 AIPISAQLXPDJEV-PNPBPJFESA-N 491.588 3.620 0 40 JHAB CN1CCCCC[C@@H]2N(C(=O)CCCN3C(=O)NC(C)(C)C3=O)[C@H](Cc3ccccc3)C[C@@]21C 257214148 CKUIOYDWEKFFEI-VHSZZVNMSA-N 468.642 3.574 0 40 JHAB COc1ccccc1-c1cc(-c2cc(CC(=O)O)ccc2OCC(N)=O)nn1CCc1ccccc1 257248659 JERDWVNSVNWTNB-UHFFFAOYSA-N 485.540 3.960 0 40 JHAB CC(C)c1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 260890346 CIRYPDIAIPEFKS-QFIPXVFZSA-N 480.586 3.962 0 40 JHAB O=C(Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 408575521 WLTOKDNPZFFUCB-UHFFFAOYSA-N 454.324 3.848 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccco3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408831067 GYULOTIZUNNAAK-BUPQNYDESA-N 478.570 3.844 0 40 JHAB Cc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409062566 WVPVNQULFKRTCP-DCFWFYTKSA-O 463.355 3.774 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(OC)c3)n2CC)cc1 409163390 QWBWCGGWOSEAMH-KRWDZBQOSA-N 497.621 3.684 0 40 JHAB O=C(Nc1ccccc1CS(=O)(=O)c1ccccc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 521746854 ORURUGBSAGTQLM-UHFFFAOYSA-N 499.539 3.929 0 40 JHAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 524733410 PKEFZGMXZUYPTE-MOPGFXCFSA-N 450.926 3.846 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4ncccc34)C2)nc(C2(C)CCN(C)CC2)n1 585262124 HPOTZKOEISGLMB-NRFANRHFSA-N 473.621 3.648 0 40 JHAB CCc1cc(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)on1 643559499 LRHQEOXJKGLBFC-QFIPXVFZSA-N 498.624 3.641 0 40 JHAB CCn1cc(C(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)c(C2CC2)n1 643566760 JTTVLEJAEPNFLM-UHFFFAOYSA-N 475.549 3.575 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2c(F)cccc2Cl)cc1 1093794 JXPNXIUIGFCGRE-UHFFFAOYSA-N 461.946 3.690 0 40 JHAB Cc1c(C(=O)OCC(C)C)sc2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c12 1787520 LCGOAWWWZCUKRR-UHFFFAOYSA-N 478.368 3.980 0 40 JHAB O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1C(=O)Nc1ccccc1 3430573 CXRCBOMMZLXYRD-NRFANRHFSA-N 475.526 3.924 0 40 JHAB Cc1cc(NC(=O)CSc2nc3ccc(Br)cc3c(=O)n2Cc2ccco2)no1 3447710 BIGSESFFWKTSET-UHFFFAOYSA-N 475.324 3.828 0 40 JHAB CCCCCOc1ccc(-c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1 3650911 TUMRYTAARVFIQP-QNGOZBTKSA-N 451.548 3.952 0 40 JHAB O=C(NCC(=O)N1CCc2sccc2[C@H]1c1cccs1)c1ccc(N2CCCC2=O)cc1 8736115 DPBIPDSKQLQYSF-QHCPKHFHSA-N 465.600 3.841 0 40 JHAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1 9209418 GHMWCAQWZFEITI-MRXNPFEDSA-N 479.968 3.785 0 40 JHAB C[C@H](Sc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)C(=O)Nc1nccs1 9263612 QJUDHSLBMMQVPX-VIFPVBQESA-N 471.395 3.879 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nc(O)c(Cc2ccccc2)c1=O 9310633 GXXNWJLMINFWKV-UHFFFAOYSA-N 453.564 3.544 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC(=O)NC3CCCC3)nnc2-c2ccccc2OC)cc1 9378744 BUIDEYAMFUIDBL-UHFFFAOYSA-N 481.578 3.812 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC[C@@H]1c1nc2ccccc2s1 9449779 OHUYFSRLVGFEQA-YLJYHZDGSA-N 471.604 3.731 0 40 JHAB CC(C)c1ccc(-c2nnc(NC(=O)[C@H]3Cc4ccccc4CN3S(C)(=O)=O)s2)cc1 9461261 ATBZTMSXEXAASZ-LJQANCHMSA-N 456.593 3.654 0 40 JHAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3ccc(F)cc3F)c3ccccc32)CC1 9519867 USXJGDAUFCBYNI-UHFFFAOYSA-N 489.544 3.590 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1C 9532976 WQLFORWAPSWZFG-ACSYHNTCSA-N 499.567 3.747 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CC(=O)N4)n2C[C@@H]2CCCO2)cc1 9546621 RUBLDEROYLMSQS-IBGZPJMESA-N 464.547 3.602 0 40 JHAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 9548575 ZBXOFUXGZLIZRF-INIZCTEOSA-N 480.615 3.916 0 40 JHAB Cc1ccc(NC(=O)c2ccccc2NCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 9549684 PUUBWOTUWZSJJB-UHFFFAOYSA-N 462.575 3.705 0 40 JHAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 9584000 JEUFVJPVMOUYGQ-ZDUSSCGKSA-N 490.525 3.738 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl 9665666 XNLKQOGUWJBCPE-OAHLLOKOSA-N 487.965 3.906 0 40 JHAB CCS(=O)(=O)c1cccc(C(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)c1 9707971 UGRSZKKMJOGBJZ-UHFFFAOYSA-N 453.536 3.577 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1cccc(C(=O)NC2CC2)c1 9713190 YCIYGCIDVXVVCP-OAQYLSRUSA-N 495.580 3.886 0 40 JHAB CCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc(Cl)c1OC 9882920 GLUOOZWHQROYEQ-UXHICEINSA-N 468.941 3.672 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)CCn1c(C)csc1=O 10021924 VKDTWKVDHVGLLP-UHFFFAOYSA-N 474.560 3.695 0 40 JHAB CNC(=O)c1ccc(CN(C)C(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)cc1 10031424 UJCYCOPFUVOYCG-UHFFFAOYSA-N 482.584 3.590 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCOCC1 10275944 RRFCHBUGFONNFN-QGZVFWFLSA-N 460.596 3.505 0 40 JHAB CCc1ccc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 10294830 OAYRWGVFUNYABP-SFHVURJKSA-N 450.300 3.855 0 40 JHAB O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(I)cc1 10509464 FYWUSRMAWNAASM-UHFFFAOYSA-N 463.250 3.696 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 11364644 HDUFYBMIAXZIHK-UHFFFAOYSA-N 494.495 3.580 0 40 JHAB C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 11867470 YOXYNZQFGQFACE-HJPURHCSSA-N 473.481 3.745 0 40 JHAB biogenic CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3C)cc21 12180627 ONZUAOACQFUANZ-UHFFFAOYSA-N 479.624 3.637 0 40 JHAB C[C@@H](NC(=O)CSc1nc2ccccc2n1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 12539591 IWDKPFHBTRLZOW-MRXNPFEDSA-N 466.588 3.642 0 40 JHAB CN(CC(=O)Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl)Cc1ccccc1N1CCCCC1 12561649 XYWWOJKLDRPWEY-UHFFFAOYSA-N 485.437 3.702 0 40 JHAB C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)c1ccccc1 12578126 YBWYWYSILCOOCW-SFHVURJKSA-N 454.596 3.558 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2F)C(=O)C(=O)NC2CCCC2)o1 12640787 YYRQERZWRRTAQU-QHCPKHFHSA-N 469.557 3.915 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1OC(F)F 12655987 OVIGMIWCVUTACX-UHFFFAOYSA-N 488.896 3.521 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccco4)nc4onc(C)c34)CC2)cc1F 12810966 LNNKXVZMDPYBQW-UHFFFAOYSA-N 450.470 3.897 0 40 JHAB CCCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12851067 GIKYZAKKCGQISB-UHFFFAOYSA-N 457.600 3.685 0 40 JHAB CCCCCN(C(=O)CCC(=O)OCc1cc(C)ccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O 12852294 LDYWEISOPLFEPY-UHFFFAOYSA-N 486.613 3.583 0 40 JHAB O=C(/C=C/c1sc2ccccc2c1Cl)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12926474 DBLCUQYPHOEKIS-MDZDMXLPSA-N 477.007 3.905 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 12950439 IPJAFOHYWFOVAD-MSZDEVHKSA-N 460.917 3.859 0 40 JHAB CC(C)Cn1c(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)nc(O)cc1=O 13069610 RQYAKTMTYZYSIJ-UHFFFAOYSA-N 451.592 3.969 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499501 UJCAXTIUWYBLHL-HSZRJFAPSA-N 480.613 3.981 0 40 JHAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500883 SMKSHAPFFYGIPR-FIXSFTCYSA-N 480.613 3.524 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN1CC(=O)N1CCN(c2ccccc2F)CC1 13565239 FICAKAXTFPGXAJ-QHCPKHFHSA-N 494.640 3.732 0 40 JHAB COCc1nn2c3c(nnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](c1ccccc1O)C3 13639475 MGNHYNISBXTIPQ-OAHLLOKOSA-N 460.490 3.573 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13668790 GLLZMDOYZOMUMT-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1C(=O)NC(C)C 13677025 WJJBOUSLPBGEHM-UHFFFAOYSA-N 475.007 3.838 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)cc1Cl 13858227 KPHRBIMXLPQKLA-UHFFFAOYSA-N 450.988 3.988 0 40 JHAB CSc1cccc(N2C[C@H](C(=O)OCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)CC2=O)c1 14244336 KZZOZANMKGGMLS-CYBMUJFWSA-N 484.969 3.669 0 40 JHAB Cc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1S(=O)(=O)N(C)C 14278967 YURHOELYPKRSMV-UHFFFAOYSA-N 456.543 3.701 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 15082947 NRIXICMSAUAZFX-UHFFFAOYSA-N 454.548 3.896 0 40 JHAB COc1ccccc1NC(=S)NC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2OC)cc1 16248137 BGQLQZGOSIELPY-UHFFFAOYSA-N 494.598 3.957 0 40 JHAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)cc4)c3n2)cc1OC 16847737 RMFBSHHPJMBMQG-UHFFFAOYSA-N 499.531 3.522 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3F)CC2)nn1-c1cccc(C(F)(F)F)c1 17844752 XSAOTRJYQRZCPI-UHFFFAOYSA-N 474.458 3.657 0 40 JHAB Cc1cc(I)ccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 19867568 SGAKERYTTOCFJF-UHFFFAOYSA-N 498.386 3.780 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccc(Br)cc1 19935288 IJLPKYOIOYGNCA-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB COc1c2c(cc3c1[C@@H](c1c(O)[nH]c(=S)n(-c4c(C)cc(C)cc4C)c1=O)N(C)CC3)OCO2 20757113 BTQZGEFSBHQAAR-FQEVSTJZSA-N 481.574 3.841 0 40 JHAB biogenic C[C@H](c1nc(O)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 22053183 NWFLASZIPZKMCJ-QGZVFWFLSA-N 454.596 3.700 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c(OC)c1 22767511 YZVJASOIKGGTRQ-OAQYLSRUSA-N 458.605 3.843 0 40 JHAB O=C(CN1CCN(CCC(=O)Nc2c(Cl)cccc2Cl)CC1)Nc1ccc(F)cc1 22931929 LYUVPOVHBVZVPA-UHFFFAOYSA-N 453.345 3.717 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 24611181 FCCSXTUADHFQDM-UHFFFAOYSA-N 476.042 3.539 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](C)OCC(F)(F)F)c1 31680229 IGUHZTPBRKFWPQ-AWEZNQCLSA-N 460.474 3.816 0 40 JHAB O=C(NCCSCc1cccs1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 32736793 KVBDVDUJLHHOEV-UHFFFAOYSA-N 490.628 3.983 0 40 JHAB Cc1sc2ncnc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2c1C 34859946 UKQDYMPGHDXILA-UHFFFAOYSA-N 460.581 3.500 0 40 JHAB Cc1cccc2c1NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 35488921 HCAXZNVTTPBCCR-CHCBTGSZSA-N 476.536 3.644 0 40 JHAB Cc1ccc([C@H](NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)cc1 36124371 DVALGVHXDNOMJT-UQBPGWFLSA-N 480.586 3.827 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 38773049 NGOXYQSEQZZJHD-UHFFFAOYSA-N 479.407 3.728 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 39986695 SZCCWXITDJPHEX-UHFFFAOYSA-N 452.576 3.983 0 40 JHAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44900245 XZNYKMSWYLICDM-UHFFFAOYSA-N 469.607 3.927 0 40 JHAB COc1ccc(OC)c(C(=O)Cn2nc3nnc(-c4ccccc4)c(-c4ccccc4)n3c2=O)c1 57742635 PAVCMPAIJOCBEH-UHFFFAOYSA-N 467.485 3.520 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(NC(C)=O)ccc34)CC2)cc1 62422975 TWZIYOHBGAYLBF-GOSISDBHSA-N 497.617 3.771 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689683 LCEQZIQMVNFHHK-SANMLTNESA-N 492.620 3.695 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)nc1C 72272657 WSJQEOKFUXVXCM-KRWDZBQOSA-N 485.537 3.942 0 40 JHAB CCCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1[C@H](CC)N(C)C 89955421 RQYJWYAXIOYFQM-INIZCTEOSA-N 460.604 3.637 0 40 JHAB CCCCn1c(/C=C/c2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 89955486 DFYIPDLDZZBIPX-KPKJPENVSA-N 483.590 3.814 0 40 JHAB CCS(=O)(=O)[C@](Br)(I)C(=O)c1ccc(Br)cc1 96518543 UZSJVYOWGANNLI-SNVBAGLBSA-N 495.958 3.550 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)ccc4n3C)cc2)C1 100843431 BWOLRPDUPXKDDP-VHWUSGIWSA-N 461.584 3.787 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)no1 102653747 BPORHPCNZDOWCT-STZQEDGTSA-N 487.512 3.852 0 40 JHAB CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@]1(C)OC)OCO3 105428788 LZOPSNNPWYXREB-DPLHUUCSSA-N 460.479 3.507 0 40 JHAB biogenic,in-vitro O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 216278633 NGHHCQWFLCOEJZ-UHFFFAOYSA-N 462.325 3.662 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 224034882 GGHGBUTWDXBXCN-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 224145726 JAQHASNSPSHENG-UHFFFAOYSA-N 453.004 3.907 0 40 JHAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1 224368636 ASQIOWFWFSCWFC-KRWDZBQOSA-N 479.440 3.911 0 40 JHAB O=C(NCCSCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225504791 SCCXAXMLMNUQSC-KRWDZBQOSA-N 453.029 3.790 0 40 JHAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226011837 QXOCAEJTXJJWDR-IRXDYDNUSA-N 468.627 3.774 0 40 JHAB CC1(C)NC(=O)N(CC(=O)N2CCC[C@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)C1=O 257307173 SXMQZPZANFMHQY-IBGZPJMESA-N 474.483 3.685 0 40 JHAB C[C@]1(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(F)cc2OCC(=O)O)C1 257338094 YVUBXPAITIVDIQ-MZKRTTBSSA-N 465.905 3.793 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260999181 RJEPRQVEDNGADV-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB O=C(NC[C@@H]1CC[C@]2(COCCN(Cc3ccncc3)C2)O1)c1ccc(Cl)c(Cl)c1 306133732 MTXOYLVODSOQSD-AVRDEDQJSA-N 450.366 3.568 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1NC(=O)c1ccc(C)cc1 408561404 RZVXYAZXLJDVID-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB COC[C@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 408574934 GSZOEGARVYAHJX-IBGZPJMESA-N 454.548 3.825 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)CCc2ccccc2)CC1 408584778 UZBDDLCFJNQHBZ-QGZVFWFLSA-N 465.015 3.887 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408641167 KWWHWVOISHIJNX-YSZBQJHXSA-N 488.540 3.808 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1 408648490 YKYRRZTVDCLQDC-STZQEDGTSA-N 460.530 3.942 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 408652209 FUIBBWDZVARVEB-INIZCTEOSA-N 459.340 3.909 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)sc2c1CCCC2 409109536 GWWVIFFJYNOLIA-UHFFFAOYSA-N 471.000 3.780 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OC)C2=O)ccc1Cl 409328878 BSZXLBYNTONGNB-MFOYZWKCSA-N 460.895 3.810 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2CC)cc1 409334151 UMYGANWLCDTSSM-UHFFFAOYSA-N 453.568 3.917 0 40 JHAB Cc1ccccc1OCC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643578969 NCFUOQPFLLMBJW-UHFFFAOYSA-N 480.605 3.680 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n2[C@@H]1c1cccs1 634518 RFZNMMMUIKIXPW-QFXXMJIKSA-N 489.622 3.942 0 40 JHAB COc1cc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc1OC 727012 MJWMQAUZXOOLNK-IBGZPJMESA-N 492.395 3.906 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 952541 INUZYGJJSFXGIV-UHFFFAOYSA-N 458.470 3.908 0 40 JHAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 1466552 VMAMEIAJIGDUKU-UHFFFAOYSA-N 488.569 3.577 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C(=O)CN1C1CC1 2107537 MBKIHRKTMYIFIY-SIKLNZKXSA-N 450.336 3.778 0 40 JHAB biogenic Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1 2746257 ATQNDSGESUVSCI-UHFFFAOYSA-N 475.526 3.653 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCCO2 3372334 SFLIBDUIMZNGCH-OAHLLOKOSA-N 463.515 3.928 0 40 JHAB COc1cc(CC(=O)O)c(S(=O)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1OC 4244674 SRTQIWXFXFVKBJ-UHFFFAOYSA-N 451.444 3.744 0 40 JHAB COc1ccc(C(=O)OCc2ccccc2Cl)cc1S(=O)(=O)NCCc1ccccn1 6181965 HLMILWQZPQJTGT-UHFFFAOYSA-N 460.939 3.622 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6282854 FVBYQCKUVXLNDE-QPPBQGQZSA-N 492.624 3.838 0 40 JHAB COc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)cc2)c1 8607132 COEWIIQZKDCMGK-UHFFFAOYSA-N 476.514 3.646 0 40 JHAB CC1CCN(c2ccc(NC(=O)CSc3nnc(Cc4ccccc4F)n3N)cc2)CC1 8719038 KRQVXHAXWKJJKH-UHFFFAOYSA-N 454.575 3.689 0 40 JHAB CC(C)[C@@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789583 ANBQVQWWCNPTCB-CUNXSJBXSA-N 476.552 3.726 0 40 JHAB biogenic O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccccc1CN1CCCC1 8848199 BVKXXVSFCXUVML-UHFFFAOYSA-N 468.648 3.619 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cc2N1 8861306 QAHVKYRTZDARNZ-UHFFFAOYSA-N 457.515 3.694 0 40 JHAB COc1ccc2c(CC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)coc2c1 8862242 AHDMPJSZMXGDPI-UHFFFAOYSA-N 455.470 3.511 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc(C)cc2)s1 8912408 GPPYAENIETYZJI-UHFFFAOYSA-N 450.607 3.998 0 40 JHAB O=C(Nc1cccc2cccnc12)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 8987674 PDYVNCCACQWHGK-UHFFFAOYSA-N 461.499 3.694 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 9052022 SFIFCLQGPDNDSG-RDGATRHJSA-N 463.559 3.516 0 40 JHAB CCOc1ccc2oc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2c1 9127450 FOHLSKJPKGULPL-UHFFFAOYSA-N 486.546 3.720 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 9441827 FMEFUPNZUKZAMS-IBGZPJMESA-N 470.982 3.692 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)cc1 9516191 WPDBCKDYQXCZJA-HSZRJFAPSA-N 483.590 3.680 0 40 JHAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 9518969 RCICQSUYNUEZPU-IBGZPJMESA-N 473.577 3.716 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1 9646263 KAERFURCLLVTPQ-UHFFFAOYSA-N 474.560 3.686 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccccc1 9672043 HOFKQGHTXDMALZ-UHFFFAOYSA-N 463.519 3.654 0 40 JHAB O=C(N[C@@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9683549 FIGJIEYRAPRVSI-HXUWFJFHSA-N 488.631 3.602 0 40 JHAB COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)c1 9713097 RFGIEYFQXSMJQK-UHFFFAOYSA-N 460.519 3.654 0 40 JHAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9715338 BFMYNAATZHEERU-KPKJPENVSA-N 472.570 3.572 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 9722781 URSXGMKULITASF-UHFFFAOYSA-N 458.511 3.830 0 40 JHAB Cn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(C(C)(C)C)cc1 9726642 WEKAAYDCLIPXFE-HXUWFJFHSA-N 490.695 3.830 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2F)cc1OC 9846007 CFMQDFAFKFYCAI-UHFFFAOYSA-N 472.538 3.715 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)c1C 10586814 YZUYJLRPQYQIMC-OAQYLSRUSA-N 476.529 3.575 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(Br)c1 11073939 RZQJAAYZAIQTFH-JKSUJKDBSA-N 487.398 3.780 0 40 JHAB CCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2-c1ccccc1 12411569 LJSNUTRKDSSUON-UHFFFAOYSA-N 460.509 3.525 0 40 JHAB CC(=O)c1cccc(NC(=O)c2cn(C3CC3)c3cc(N4CCN(C(C)=O)CC4)c(F)cc3c2=O)c1 12524904 DSSLFORIEAEAOU-UHFFFAOYSA-N 490.535 3.599 0 40 JHAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(Cl)cc2F)CC1 12793427 VNSKURVGPBQFOX-UHFFFAOYSA-N 495.020 3.658 0 40 JHAB O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12797999 PMBWSDOEVQRFFH-UHFFFAOYSA-N 492.597 3.585 0 40 JHAB O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12860458 WHYLIMFPFWQKDG-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB COc1cc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc(OC)c1Br 12924149 OLBRCJFBVATKTQ-VXGBXAGGSA-N 470.389 3.784 0 40 JHAB C=C1c2ccccc2N=C(SCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)N1C 12979650 FYPDJIRUBDCSHH-UHFFFAOYSA-N 458.609 3.993 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 13116207 PKAJDYPKQGNEAV-QGZVFWFLSA-N 498.630 3.981 0 40 JHAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503222 BLEPVUIRRKMAOQ-NRFANRHFSA-N 498.045 3.570 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506975 YWPPASLVSWAFLJ-RUZDIDTESA-N 477.536 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2cccc(C)c2)cc1 13669620 FJCTVNSAPHFSQL-UHFFFAOYSA-N 457.640 3.881 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)oc1NCCCn1ccnc1 13692500 WUVDJRZJCKBXEJ-UHFFFAOYSA-N 466.519 3.644 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 14249904 HXNLCWUDIAYPDY-UHFFFAOYSA-N 450.969 3.934 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 16682359 FNXXADMZKMXLGE-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)n1 16751589 MLOMXZZHCFBAJI-NSHDSACASA-N 467.016 3.953 0 40 JHAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 19816238 UVIRQGLSPISSBW-UHFFFAOYSA-N 469.548 3.955 0 40 JHAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N1CCN(C/C=C/c2ccccc2)CC1 19869118 ZMOUPKYQBQDSCS-RMKNXTFCSA-N 491.588 3.859 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)S(C)(=O)=O)cc1 19925938 QOPQBXHHASHCAN-UHFFFAOYSA-N 494.042 3.782 0 40 JHAB COc1ccc([C@H]2SC[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)N32)cc1CN1CCOCC1 20394913 XHCHVGYJEVSLCF-DENIHFKCSA-N 473.982 3.764 0 40 JHAB COc1ccc(CCNC(=S)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1OC 20569369 JTKPFORHHCHVEC-QZTJIDSGSA-N 491.679 3.900 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2)n2c1nc1ccccc12 20675318 SGNBCGBZSPUWAW-FCHUYYIVSA-N 451.523 3.969 0 40 JHAB CC[C@@H](C)NC(=O)Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(=O)c2ccc(C)nc21 21654955 RBSYRNPRRPOAAB-CYBMUJFWSA-N 451.914 3.990 0 40 JHAB CCOC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)CC1 21882630 DZPBCZFKGNGYFA-INIZCTEOSA-N 473.639 3.870 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)n2)C[C@H](C)O1 22325597 OHDCELVPBDUBSM-IRXDYDNUSA-N 486.619 3.805 0 40 JHAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1ccc(F)cc1 22536822 KYVDHURBHPFFDE-GOSISDBHSA-N 456.539 3.903 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)Nc1ccccc1F 23109079 REZGMZIURNLBJD-UHFFFAOYSA-N 453.499 3.881 0 40 JHAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)Cc2ccccc2Cl)CSC3)cc1 23139567 XMSXOPUUDOPSAS-UHFFFAOYSA-N 470.982 3.790 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc4ccccc4c3)C1=O)O[C@H](C)C2 23956315 DIYRZNMIVWCNGW-UULLZXFKSA-N 487.556 3.645 0 40 JHAB CN(C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O)C(c1ccccc1)c1ccccc1 24754049 OLGWXRKTSJFQAW-AREMUKBSSA-N 463.484 3.980 0 40 JHAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1nc(-c2ccccc2)n(-c2ccccc2)n1 24879031 MYUCATJMUDRDMB-UHFFFAOYSA-N 463.423 3.926 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)c1C 29365563 LIDMCCSCFFLXOE-UHFFFAOYSA-N 451.479 3.940 0 40 JHAB COc1ccc(-c2cc(NC(=O)CCNS(=O)(=O)c3cccnc3)ccc2OC(F)F)cc1 30674614 OMCSTGGTOGKHQK-UHFFFAOYSA-N 477.489 3.666 0 40 JHAB Cc1ccc(NC(=O)COc2cccc3c2CCC[C@@H]3O)cc1S(=O)(=O)N1CCCCCC1 32691458 NCXDIOXXDAAUOD-QFIPXVFZSA-N 472.607 3.947 0 40 JHAB O=C(Cn1c2ccccc2c2ncn(Cc3nc(-c4ccccc4)no3)c(=O)c21)NC1CCCCC1 33280886 FMBCSIYNCINHKT-UHFFFAOYSA-N 482.544 3.898 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 33936994 ZVOYFYAXOHBKMT-FYYLOGMGSA-N 466.586 3.598 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1C)CC(=O)N2 40400142 WWHWBTQOYCMGHC-LBPRGKRZSA-N 453.886 3.548 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(CNC(=O)COc4cccc(C(F)(F)F)c4)nc3s2)c1 41078177 WFYCPBHFEFXHCC-UHFFFAOYSA-N 474.464 3.840 0 40 JHAB COc1cc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)cc(OC)c1 57487143 SWCANAUUAALZEO-UHFFFAOYSA-N 464.478 3.878 0 40 JHAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57607607 RJTFAFHQRBEGNI-DEOSSOPVSA-N 488.592 3.521 0 40 JHAB O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 58247586 BIUCLBMLUPTOCM-JKSUJKDBSA-N 460.347 3.584 0 40 JHAB CC(=O)Nc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc(=O)oc2c1 62427178 QNEWXQVGGRQSOE-INIZCTEOSA-N 498.557 3.672 0 40 JHAB COc1ccc(CN2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1 70036486 MRNHQKSZWLHNOH-QFIPXVFZSA-N 470.013 3.935 0 40 JHAB Cc1ccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C(C)C)cc4)c(N)n3)CC2)cc1 71771732 BPPQIISRLMRAEW-UHFFFAOYSA-N 451.596 3.650 0 40 JHAB CC(=O)N(C)c1ccc(OC[C@H](O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117193 BLQRIMTWMMJSIF-HSZRJFAPSA-N 486.565 3.752 0 40 JHAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C(=O)N1c1ccc2c(c1)CCC2 101262763 IVGIXUSUFGFRFC-MOPGFXCFSA-N 482.422 3.738 0 40 JHAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1O 102765547 PEZJQVAGNLQVMR-AOHZBQACSA-N 460.486 3.769 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](c3nccn3C)C(F)(F)F)cc2)C1 103925976 WXSLKLQUTFTBKG-JKIFEVAISA-N 459.490 3.547 0 40 JHAB O=c1ccn2c(n1)O[C@@H]1[C@@H]2O[C@H](CC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O 170591570 XSZVJNIRTFTTED-BPHNFWMXSA-N 452.510 3.687 0 40 JHAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)C(C)C)c1 197340302 QCVSBIGMUBSKLL-FQEVSTJZSA-N 481.578 3.680 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c2ccccc12 222590817 PZDHEACKPAOFCG-UHFFFAOYSA-N 479.352 3.605 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222719895 QQRQOFWHJTXXDA-CQSZACIVSA-N 476.360 3.533 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1 222974710 QIMBKXZIBZXQTA-QHCPKHFHSA-N 450.560 3.885 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224126512 TZJJXYPFSREIGX-VWLOTQADSA-N 499.677 3.936 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224188131 JWIJHRLVZYMBTN-TZRRMPRUSA-N 479.621 3.502 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224646458 ZTPRSQRFHNNOGU-FQEVSTJZSA-N 481.618 3.549 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccccc1CN1CCCC1 224802742 ODHIFJGGFGGYNA-UHFFFAOYSA-N 499.677 3.715 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224823506 OHLIAEDWAJZXMU-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225081848 MPARDRIDEYTXDX-PMACEKPBSA-N 463.578 3.703 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)cc1 225488523 RTWQQXXUPJICHJ-CYBMUJFWSA-N 484.188 3.754 0 40 JHAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225558331 JMBKUFHZGGFMHK-JOCHJYFZSA-N 470.591 3.664 0 40 JHAB COCCN1CC[C@H](CNC(=O)[C@@]2(Cc3ccc(-c4cc(F)ccc4OC)cc3)CCCO2)C1 257209730 BRRCXZCYDYWTIS-ZBLYBZFDSA-N 470.585 3.678 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)c1 257267705 MIMFYNJTZYHACB-QFIPXVFZSA-N 473.573 3.567 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260740927 NBYAYWBNNFHVND-OAQYLSRUSA-N 487.666 3.826 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1Cl 260746390 RNHTVXCVMGWGQE-HSZRJFAPSA-N 486.977 3.664 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccc2c(c1)OCCO2 408601371 GCBACSAOQLQVAT-UHFFFAOYSA-N 474.922 3.930 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 408616333 XSJKMRQPZITNGV-UHFFFAOYSA-N 467.547 3.629 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccccc2)cc1 408619121 MFCLAIDNXAFOCO-UHFFFAOYSA-N 467.547 3.878 0 40 JHAB CC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1 408991764 YLEPVPYYSRFZRC-UHFFFAOYSA-N 455.561 3.702 0 40 JHAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccn1 409163864 YWAHSXACTBUQMW-UHFFFAOYSA-N 482.610 3.551 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)Nc1ccccc1N1CCOCC1 409199981 GEQLBDJHVHJKLI-CPNJWEJPSA-N 457.939 3.852 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)c(Br)cc1O 409202246 QSAZBHITKPWWEY-UUASQNMZSA-N 458.330 3.789 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409222801 CYZQRUWUHTXOCZ-IUXPMGMMSA-N 478.885 3.706 0 40 JHAB Cc1ccc(OCC2(O)CCN(Cc3cccc(OCCCN4CCCC4=O)c3)CC2)cc1 585273267 YUYSSICVLFQTAW-UHFFFAOYSA-N 452.595 3.792 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ncoc3C)CCO2)C1=O 643555781 FIGZPVMDKIXEBA-AREMUKBSSA-N 469.582 3.628 0 40 JHAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCN1CCCC1=O)C2 643558545 FLEKAYZEYYWQCF-VWLOTQADSA-N 476.017 3.644 0 40 JHAB C[C@H](Cc1nc2ccccc2s1)NC(=O)[C@@]1(C)C[C@H](O)CN1C(=O)OCc1ccccc1 1636002454 CZLJYCHXFBZCGN-SDWUMEBZSA-N 453.564 3.506 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)OCCO3 919511 XPSGJPMBCQDEDV-UHFFFAOYSA-N 498.507 3.969 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 924882 PWQWWGWONYVPCJ-UHFFFAOYSA-N 498.582 3.761 0 40 JHAB Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1 3344622 RKGVEQQDAGJVCC-UHFFFAOYSA-N 499.614 3.929 0 40 JHAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 3603046 FTTKSSUNXLUZMY-UHFFFAOYSA-N 499.416 3.872 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1 4375232 CRKNITKTCSYFTI-JOCHJYFZSA-N 494.502 3.901 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6195330 KOOXCKFPTKPEQW-UHFFFAOYSA-N 497.617 3.611 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)cc2c1 6196670 CBFXDVOGASNQFD-UHFFFAOYSA-N 470.614 3.894 0 40 JHAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 6239745 HXZRIVSBEDOPEM-QFIPXVFZSA-N 467.591 3.601 0 40 JHAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]12)c1cccc(F)c1 8296863 ZSUFRPATOHVTHW-VXKWHMMOSA-N 465.431 3.736 0 40 JHAB biogenic,in-vitro Cc1[nH]c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nc1Cc1ccccc1 8719822 XEWYZLDLZMKOBU-HXUWFJFHSA-N 461.653 3.749 0 40 JHAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c(Br)c2)N3)C1 8722353 GDYMZCXUILQGQJ-INIZCTEOSA-N 466.357 3.888 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1F)c1cccc(Cl)c1 8810288 KYEFZYRYAXJQHU-UHFFFAOYSA-N 462.886 3.939 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1 8825592 RSKHDEZLALDUCK-UHFFFAOYSA-N 464.971 3.584 0 40 JHAB Cc1cc(CSc2ncccc2C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)no1 9255701 RKIZGALSTCCGMF-UHFFFAOYSA-N 499.039 3.532 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4ccccc4c3)C2)cc1 9306068 VWDQJGWVZGBIET-HXUWFJFHSA-N 451.548 3.838 0 40 JHAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c(C)c1 9313700 QXHRFAXUEZQDBF-UHFFFAOYSA-N 471.804 3.866 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc([C@H](C)NC(=O)c4ccccc4)n3C)sc2c1 9328690 UKMVRLZKXHMIKJ-ZDUSSCGKSA-N 482.591 3.655 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(Cc4cccs4)n3C3CC3)ccc21 9465306 QDDLSNHBXDYRRH-UHFFFAOYSA-N 488.660 3.953 0 40 JHAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 9489377 SSWSNDOSDNYBAM-QHCPKHFHSA-N 489.572 3.694 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)CC)c2)sc2c1CCN(C(C)C)C2 9707741 JZFCGYSHPUKJLX-UHFFFAOYSA-N 464.609 3.737 0 40 JHAB COc1ccc2nc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1 9707931 JSCRGBWPYBIVRY-UHFFFAOYSA-N 482.027 3.717 0 40 JHAB COc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC2 9739198 KFCITLWMVSHLPF-UHFFFAOYSA-N 479.558 3.722 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1F 9742480 JKFSQVREABNDEV-IBGZPJMESA-N 473.544 3.528 0 40 JHAB O=C(CSc1nnc(NC(=O)Nc2ccc(F)cc2)s1)Nc1ccc2c(c1)OCCO2 9743590 YAWGLZDGNHBKFM-UHFFFAOYSA-N 461.500 3.823 0 40 JHAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9812760 DBIDJDMUWWMSMC-UHFFFAOYSA-N 495.582 3.793 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1C 9857164 DBQDDYLSLCQGEN-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB CC(C)Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1 9956589 FFLDIFCVQGXPNL-UHFFFAOYSA-N 456.593 3.736 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2Br)C1 9974748 OTRCTYZHTOJWDA-OAHLLOKOSA-N 467.385 3.806 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10334803 FUINWICEALZACM-HNNXBMFYSA-N 482.002 3.624 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N(C)C 10504669 ILJVVLKUKKZXOE-UHFFFAOYSA-N 467.591 3.899 0 40 JHAB COc1ccc(NC(=O)[C@H](OC(=O)CCn2c(=O)n(C)c3ccccc32)c2ccccc2)cc1 11490830 DGPFBPQWNRAEPD-XMMPIXPASA-N 459.502 3.662 0 40 JHAB CCOc1cc(C(=O)NCCc2cc3ccc(OC)cc3[nH]c2=O)cc(OCC)c1OCC 11726456 HSKOOGRLDMMHDA-UHFFFAOYSA-N 454.523 3.705 0 40 JHAB CCOCCn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(Br)ccc21 12080571 XQZPSVCZAAHNSS-LSDHQDQOSA-N 497.436 3.793 0 40 JHAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc2c1=O 12296975 OBBHOFLAVJYLKS-KRWDZBQOSA-N 487.530 3.685 0 40 JHAB biogenic Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)ccc2C)c1 12548665 VQMQWVMWDCLJFZ-UHFFFAOYSA-N 473.501 3.751 0 40 JHAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 12657724 XQYWJIDANYBAFF-SIQPSBIZSA-N 494.632 3.797 0 40 JHAB biogenic COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(NC(C)=O)c(Cl)c3)ccc2c1=O 12737751 TZGFBYQVBOHSMU-UHFFFAOYSA-N 460.943 3.960 0 40 JHAB COc1ccc2cc(/C=C(\C(=O)O)c3ccc(S(=O)(=O)N4CCOCC4)s3)ccc2c1 12752993 JIQIKPUXGRCOHD-UYRXBGFRSA-N 459.545 3.556 0 40 JHAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12853316 CXWYKBUIGRLKEM-UHFFFAOYSA-N 465.959 3.749 0 40 JHAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(OC)c1)C(=O)C(C)(C)O2 12876050 VJTNUUBZXGDFHV-UHFFFAOYSA-N 453.539 3.756 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1F 12907090 QQKQXCXNRFOQTC-UHFFFAOYSA-N 456.539 3.684 0 40 JHAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ncc(Cc3ccc(Br)cc3)s1)CS2 13004394 DIFRFRIUXRRHJL-RDTXWAMCSA-N 452.399 3.889 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13023469 FMYSVLHXADIXLS-RUZDIDTESA-N 470.577 3.901 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494773 XJLHOXMXSQWGKH-QHCPKHFHSA-N 488.592 3.848 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)s1 13844329 CGKINUAJDMMQPB-UHFFFAOYSA-N 459.384 3.846 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c1CCCC2 14016601 CDSLKTPVTWCFEZ-HNNXBMFYSA-N 494.610 3.982 0 40 JHAB CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)s1 14122159 UIDQKVJTUJXLLV-UHFFFAOYSA-N 462.984 3.753 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1NC(=O)CSc1nncn1C 14198091 JIRNEVFZTKKYLM-UHFFFAOYSA-N 467.551 3.672 0 40 JHAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 14369829 SNNHPOSNJKMWBW-IBGZPJMESA-N 466.559 3.839 0 40 JHAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2nc3ccccc3s2)NC(=O)N[C@@H]1c1ccco1 15452306 IAAQJSJJQAVYBC-OXQOHEQNSA-N 452.536 3.898 0 40 JHAB CCOc1cc(-c2nn(CN3CCN(c4ncccn4)CC3)c(=S)o2)cc(OCC)c1OCC 16045039 CUPQWZHMBRMFLB-UHFFFAOYSA-N 486.598 3.638 0 40 JHAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 16293311 LSKZPRKSBCFVTO-UHFFFAOYSA-N 495.601 3.532 0 40 JHAB COc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)Nc4ccc5c(c4)OCO5)c3=O)n2)cc1 16840394 YNCVHOGCKTZFFK-UHFFFAOYSA-N 474.473 3.558 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccc2Cl)CC1 17120632 SXPUNMNJXNCIIW-UHFFFAOYSA-N 469.994 3.781 0 40 JHAB O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 19078420 DKUICACVOXYISN-UHFFFAOYSA-N 450.589 3.865 0 40 JHAB CCN(CC(=O)Nc1ccc2sc(C(=O)OC)cc2c1)S(=O)(=O)c1cc(C)ccc1OC 20014801 CSBARNRGSZNITO-UHFFFAOYSA-N 476.576 3.654 0 40 JHAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@H]2[C@@H]1C 20467063 QDRJFHHFUCJXKC-QOQAKOHJSA-N 458.643 3.626 0 40 JHAB biogenic,in-vitro C[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)N1CCc2ccccc2C1 20983292 OFMGFIOIZCPNBE-CYBMUJFWSA-N 452.732 3.998 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)c1 21657127 KHXUORAWZOCQRN-UHFFFAOYSA-N 465.579 3.551 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2cccs2)CC1 21929642 OZCHBENZYWSDEH-UHFFFAOYSA-N 475.680 3.590 0 40 JHAB C[C@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 22932265 WECYRBGOWVMNNG-CQSZACIVSA-N 453.345 3.716 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 24610753 DQFOOOZUAAEJCD-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB COC(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Br)c1 25456760 QOXVIPRMXDQVIH-UHFFFAOYSA-N 467.747 3.617 0 40 JHAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31807107 DRXGISLOCZEWCZ-DEOSSOPVSA-N 480.952 3.783 0 40 JHAB COc1ccccc1-c1nc(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cs1 32806065 MUPKVXWCTPPGIU-UHFFFAOYSA-N 461.584 3.854 0 40 JHAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C)CC1 33613727 OZASTFAKSPZKEC-UHFFFAOYSA-N 453.395 3.881 0 40 JHAB CN(C(=O)c1cccs1)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1 40060313 VYAYNMLFFASCIY-UHFFFAOYSA-N 451.523 3.762 0 40 JHAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N2 40390645 XJITVUAHTJONOY-STQMWFEESA-N 464.353 3.910 0 40 JHAB O=C(Nc1ccc(F)cc1F)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 41077433 GLVIRCRKYDQNOQ-UHFFFAOYSA-N 488.545 3.507 0 40 JHAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1 41085798 XZYAHEZMKVDKPR-UHFFFAOYSA-N 498.971 3.960 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44872765 QASJTHJHYAELIO-AREMUKBSSA-N 483.678 3.573 0 40 JHAB COc1ccccc1NC(=O)N1CCC(CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)CC1 77200930 GGMBPEKNONZHSI-UHFFFAOYSA-N 465.529 3.909 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c(C)c1 78732876 GOPBTGJBGTUFMB-FQEVSTJZSA-N 479.556 3.735 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)c1 100399019 DFUSCVDKBDVIJB-LEOXJPRUSA-N 458.514 3.718 0 40 JHAB C/C(Cl)=C\CON1C(=O)[C@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C[C@]4(Cl)C(Cl)=C3Cl)[C@@H]2C1=O 104158869 IZOGVHQYSJNDAP-RNTXAXHHSA-N 473.567 3.737 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCCc1ccccc1 107569593 CDGQEJAZKPEQGX-UHFFFAOYSA-N 489.391 3.988 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 108076427 PBYQCNBMLSSRRD-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 108823445 XIQZMFNLOKUSDP-FXUDXRNXSA-N 461.563 3.541 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113937686 DKVPLGUXICYRNJ-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222573376 XUTHYRZAXMGMTL-FQEVSTJZSA-N 498.020 3.577 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCOc2ccccc21 222861999 RYYVRYIHQVUYNF-UHFFFAOYSA-N 450.560 3.566 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)OC)c1 223078390 IRTOBOMJZOVVLL-VXKWHMMOSA-N 450.564 3.668 0 40 JHAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OCC 223159738 PESKOULYPXKMSE-UHFFFAOYSA-N 496.998 3.720 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-c1cccnc1 223173815 AKGRGLQRIWDSHB-RPBOFIJWSA-N 476.650 3.579 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1I 223983548 LWDYIIJPWSLOEX-UHFFFAOYSA-N 489.375 3.955 0 40 JHAB CCc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224015687 AJNLYMUSBPOUSG-CQSZACIVSA-N 459.395 3.906 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)c1 224727275 OJUNUMDEEPLUSI-INIZCTEOSA-N 493.398 3.787 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225203800 FLYQKDQTDZMNHZ-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)cc1 225786318 YSCDQSZNOOKNLJ-UHFFFAOYSA-N 486.594 3.567 0 40 JHAB O=C(COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 256027991 NGRKJESAEBJDRU-DQEYMECFSA-N 484.508 3.813 0 40 JHAB COc1ccccc1[C@H]1CN(C(=O)C2(C)CCN(C(=O)c3cccc(F)c3)CC2)CCN1C 257231896 GIQHIUNGCDFSOU-JOCHJYFZSA-N 453.558 3.592 0 40 JHAB CC(=O)Nc1ccc(C(=O)N(C)[C@H]2CC[C@@]3(CCO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@@H]2O)cc1 257270723 MVKLBJUZRMHRCL-KRCXVZKXSA-N 480.605 3.714 0 40 JHAB O=C(c1cccc(Cn2ccnc2)c1)N1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 257341604 ZLASQOPCSXQBRB-RUZDIDTESA-N 466.589 3.538 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1cccc3ccccc13)O2 260838594 TVDBADDWFXYXOI-HSZRJFAPSA-N 452.576 3.981 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 261014025 UUSCRYKGBAQWGS-OALUTQOASA-N 494.057 3.746 0 40 JHAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 408557789 OAUBCSLQTUVEQQ-UHFFFAOYSA-N 454.504 3.843 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc1 408653130 IDPYGWPZXMRVON-WIYYLYMNSA-N 466.534 3.591 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1ccc(Cl)cc1 408660320 NQMGQLDJVKTOAG-PBFVBANWSA-N 452.894 3.671 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)c3)C(=O)[C@H]21 408662052 MURUIOVXBLDRSV-DYJHZFTCSA-N 458.514 3.801 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)c(C)c1 408667999 QRSVTWFEBYHGAB-GMOOFBKXSA-N 496.563 3.819 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 409028069 JLRQWOSGUCFQQF-CQSZACIVSA-N 475.007 3.692 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409338734 PCRPHSJPGWSRIR-HNNXBMFYSA-N 457.987 3.851 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409356758 HJNKZIKIZGZVSP-ZHACJKMWSA-N 499.980 3.710 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1OC 409411722 KMFXRECRRXICNZ-OQLLNIDSSA-N 474.579 3.929 0 40 JHAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCn2nc(C)nc2C)Cc2ccccc21 643553433 UTSVSBJFVUWUJJ-UHFFFAOYSA-N 488.636 3.573 0 40 JHAB CC(C)c1nnc(CCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)o1 643573443 DVQXSBSORGSBTJ-UHFFFAOYSA-N 452.511 3.751 0 40 JHAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)N2CCOCC2)c1C 871985 XILWOCVESICGDN-UHFFFAOYSA-N 487.361 3.640 0 40 JHAB COc1ccccc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)Cc1nnnn1Cc1ccco1 1373079 UFPWZYXDRBYYKS-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB Cc1c(CC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 2123440 LKUCMBCSRHWARF-KRWDZBQOSA-N 461.923 3.506 0 40 JHAB biogenic COc1ccc(CCNC(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1OC 2285196 JXWYZWUGUZBADE-UHFFFAOYSA-N 471.517 3.798 0 40 JHAB Nc1nc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)n[nH]1 2636985 VBYSHWZWOFGXEF-UHFFFAOYSA-N 462.988 3.964 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccc2I)cc1 2690117 WZOQGOVXASSTEV-UHFFFAOYSA-N 472.348 3.639 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCC(N2CCCCC2)CC1 2974386 QTRTXSRDNJGWDG-UHFFFAOYSA-N 486.638 3.825 0 40 JHAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O 3355584 PAXVEGFNFJBQAY-SFHVURJKSA-N 454.683 3.647 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nnc12 3375337 NBWAYYNZPYIDAN-UHFFFAOYSA-N 463.350 3.887 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C 3587891 DXYPCFFFLDJQIT-UHFFFAOYSA-N 480.970 3.702 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1 3660409 IEULUKOIKGEXGJ-UHFFFAOYSA-N 458.540 3.808 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1cccs1 8424813 ZFSSEWGJMYXACM-YBYKNVHQSA-N 495.409 3.872 0 40 JHAB Cc1ccc(NC(=O)CNC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 8693942 AUPIVBIONLFJIQ-UHFFFAOYSA-N 463.968 3.879 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)C1 8861973 IOMSCYBVXGWVKX-FUHIMQAGSA-N 456.612 3.617 0 40 JHAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 8896759 WLWQBYONYRYVRC-UHFFFAOYSA-N 474.586 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1cc(C)c2cccc(C)c2n1 9127369 KEGFZHYTNOAFIZ-UHFFFAOYSA-N 459.593 3.841 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccc2ccccc12 9128052 VVZUWNXDRXBPLN-UHFFFAOYSA-N 468.575 3.829 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)c(C)c2)cc1 9191828 ODSXDJHBSAZIFK-UHFFFAOYSA-N 468.531 3.893 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9264089 UOWKLGPMTGBWSK-HNNXBMFYSA-N 458.613 3.980 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1CCCCCCC1 9539412 ZZIXVZOFNSMYEH-UHFFFAOYSA-N 450.601 3.637 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1 9600156 WAMHAODVZVDYDZ-UHFFFAOYSA-N 469.013 3.986 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)CC1 9612728 WWBSUYHYTRCFLG-UHFFFAOYSA-N 498.580 3.879 0 40 JHAB O=C(Nc1ccnn1Cc1cccs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9794218 JAGIZUCEVWEGQQ-UHFFFAOYSA-N 464.572 3.997 0 40 JHAB Cc1ccc(CN2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1 9799020 DSSHYEINPBKGIU-HYBUGGRVSA-N 464.591 3.935 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCN(c2ccccc2Cl)CC1 9833570 DWFCTBJUEZUBSQ-UHFFFAOYSA-N 464.982 3.910 0 40 JHAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(N2CCCC2=O)cc1 9865312 LMEVGTHUWKELRO-UHFFFAOYSA-N 471.970 3.905 0 40 JHAB O=C(NCC1(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9943602 QRQJGZHJVKPDGD-UHFFFAOYSA-N 466.525 3.954 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1C(=O)COc3ccccc31)CC2 9951501 NFWMHOPQCNWMSC-HHHXNRCGSA-N 458.514 3.604 0 40 JHAB COc1cccc2cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)n3)oc12 10747703 AHVXNVPDCPCRBR-UHFFFAOYSA-N 499.570 3.838 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc(C(C)(C)C)n[nH]2)sc(C(=O)N(CC)CC)c1C 12256460 OVRUDVFIDMFCCR-UHFFFAOYSA-N 481.644 3.862 0 40 JHAB CC[C@@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 12554346 GFFFLXMOAMWNSS-HUUCEWRRSA-N 487.603 3.996 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 12560253 CICJXJOCFRHCKR-JOCHJYFZSA-N 460.559 3.547 0 40 JHAB COc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)n1N 12566710 JWSAZALMKUKGAV-UHFFFAOYSA-N 453.355 3.717 0 40 JHAB Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 12655716 VDVBBYNHISXZQV-UHFFFAOYSA-N 497.580 3.914 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)c(Cl)c1 12701525 ROURXDQXFVVIGU-CQSZACIVSA-N 488.926 3.752 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N(CCc1ccccc1)Cc1ccccc1 12734735 UHZUYRLAXUBEFJ-SANMLTNESA-N 480.568 3.902 0 40 JHAB O=C(OCc1nnc(-c2cc3c(s2)CCCC3)o1)c1sccc1S(=O)(=O)NC1CC1 12751553 GQKKJFKUOLFKDZ-UHFFFAOYSA-N 465.578 3.536 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCN(Cc2ccccc2)CC1 12821736 QCYHBFSXQKKACA-UHFFFAOYSA-N 469.651 3.575 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)C1 12902781 LSVZFWREOXPCGE-INIZCTEOSA-N 471.550 3.558 0 40 JHAB biogenic CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 12995673 QRKPMNGHSDUOCJ-UHFFFAOYSA-N 450.626 3.642 0 40 JHAB Cc1ccccc1OCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13039760 PFZPAYFOIJSHIB-UHFFFAOYSA-N 488.588 3.778 0 40 JHAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 13114473 MHJZWMYFTMWVGU-UHFFFAOYSA-N 474.546 3.962 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCn2nnc3ccccc3c2=O)c1 13134484 NTFFLCSAYDCLHX-UHFFFAOYSA-N 471.448 3.606 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc3c(s2)CC[C@H](C)C3)NC(=O)N[C@H]1c1cccs1 13135402 CZPSZIVCCSPNJR-BUXKBTBVSA-N 460.577 3.963 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1 13151198 NGOYRBSCNCGKMD-QHCPKHFHSA-N 490.622 3.592 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13508178 DFGPIVCUMFGHAJ-VWLOTQADSA-N 474.561 3.936 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 13667574 ZFPMMPKOYUUJSC-QHCPKHFHSA-N 480.542 3.767 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c1 13844303 WLAUXGYMHMVZNQ-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1 14083671 UXDVSUJMCWDYRG-IBGZPJMESA-N 455.605 3.698 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)nc4onc(C)c34)CC2)cc1 14236064 PMDQOMJUVSTRRN-UHFFFAOYSA-N 494.548 3.792 0 40 JHAB O=C(CSc1ncccc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2 14241735 QYIITOPZTNEDHC-HXUWFJFHSA-N 490.585 3.545 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1)C(=O)N1CCCc2ccccc21 14358262 GEBJXQVMMVFUDR-AQNXPRMDSA-N 484.618 3.878 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)C1 15388744 DCKYXHIKHITWCI-CALCHBBNSA-N 478.014 3.717 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(OC)c1 15830559 MCSRQIOVBNOLHO-VGSWGCGISA-N 476.570 3.607 0 40 JHAB Cn1c(CNC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21 16046783 KJTMVOZEZKPDJN-UHFFFAOYSA-N 488.613 3.612 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N3CCCN(C)c4nc5ccccc5nc43)c(=O)oc2c1 16470603 SLMULUBIZKULBF-UHFFFAOYSA-N 458.518 3.859 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1 17270269 NUWWXYLQPSAARO-UHFFFAOYSA-N 463.625 3.659 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(CN3CCOCC3)cc2)nc2sc(C)c(C)c2c1=O 19058579 SJCWJTHCECDKKR-UHFFFAOYSA-N 472.636 3.658 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCc2ccccc2C1)OCCO3 19375342 OOZXAGAXBIFRPA-AREMUKBSSA-N 498.587 3.939 0 40 JHAB O=C(O)c1ccc(NC(=O)c2cc(I)ccc2I)cc1 20139301 RTOOQJFCBCXSKP-UHFFFAOYSA-N 493.038 3.846 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 22273808 DTUSIHUHJSWKHX-SFHVURJKSA-N 481.574 3.726 0 40 JHAB CC(C)(C)c1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)n([C@@H]2CCS(=O)(=O)C2)n1 22407079 KMASQSAJEOBQPU-GOSISDBHSA-N 499.612 3.996 0 40 JHAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCN(C)CC2)o1 22938493 KTHQTMRDEIBWPN-LJQANCHMSA-N 473.371 3.724 0 40 JHAB COc1ccccc1NC(=O)Cc1noc(COC(=O)c2csc(COc3ccc(F)cc3)n2)n1 23008643 MMJDZQYJWKDZBJ-UHFFFAOYSA-N 498.492 3.791 0 40 JHAB COC(=O)C1CCN([C@H](c2ccc(Br)cc2)c2sc3nc(C)nn3c2O)CC1 23157019 HEIGZZQPDCSFLC-OAHLLOKOSA-N 465.373 3.542 0 40 JHAB CCN(CC)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccccc1 23197148 PVSNJFNBWASBCU-HSZRJFAPSA-N 457.640 3.544 0 40 JHAB CCOc1ccc(NC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)cc1S(=O)(=O)N1CCCC1 24832341 UPTJUNCWEJJEQK-UHFFFAOYSA-N 479.643 3.674 0 40 JHAB C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCN(C(=O)c2ccccc2Cl)CC1 27537642 PZWOKYBLBUSGPR-HXUWFJFHSA-N 454.014 3.968 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1S(=O)(=O)Nc1ccc(C)cc1 31500799 HMXZFFCFRUQHII-FQEVSTJZSA-N 491.573 3.824 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c1 32640232 POEYMZOGUVLEGC-VQTJNVASSA-N 478.039 3.666 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4n3C(F)F)CC2)cc1 32853807 SLHFCAZKJCZFHK-HNNXBMFYSA-N 450.511 3.508 0 40 JHAB O=C1C[C@@H](c2ccc(OCc3ccc(I)cc3)c(Cl)c2)N2N=CNC2=N1 38261833 CSUNJOAORHJDKC-HNNXBMFYSA-N 480.693 3.700 0 40 JHAB O=C(NCCSCc1ccccc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38753519 TWYSOIAGFKCWKI-QHCPKHFHSA-N 460.665 3.711 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3[nH]c(-c4cccc(F)c4)nc3c2)cc1 40150673 HJMVAGRCXLUEKD-UHFFFAOYSA-N 495.536 3.587 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccc(Cl)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41025000 CSUMXXPYAXPPBB-KRWDZBQOSA-N 489.981 3.898 0 40 JHAB O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 44845776 IZHROSQWYXYDAG-UHFFFAOYSA-N 490.497 3.918 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N(CC)c3ccccc3)c2=O)c1 57428011 JZTYLSJLJOPICZ-UHFFFAOYSA-N 463.559 3.725 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O 57490767 QIKDNTKRVBRELE-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB C[C@@H]1CCC[C@H](N(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)Cc2c(F)cccc2Cl)[C@@H]1C 58210267 HXLHBOKCJQKMKF-LHUKNYEISA-N 459.027 3.751 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1=O 59578471 LPJSTLPLYBFVRX-JOCHJYFZSA-N 466.423 3.802 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCc1nc(-c3ccccc3)cs1)C=C2 96231632 KVEWWWZDOXGATH-UHFFFAOYSA-N 463.559 3.542 0 40 JHAB CCCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422383 CVLJCBJIGSVTKU-RNLGNXJRSA-N 480.536 3.971 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 107861191 DIYGQMBSPNXJRG-INIZCTEOSA-N 453.568 3.662 0 40 JHAB O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1)OCc1ccccc1 149437868 MFIQUVPEDBEEQB-DEOSSOPVSA-N 460.530 3.774 0 40 JHAB COc1ccc(C(=O)O)cc1Nc1cnn([C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)[C@H]3C(=O)O)c(=O)c1Cl 217520709 NWSSPDRBWIANIH-MAMBOMFMSA-N 473.913 3.583 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222627160 ODDNNDOEHHKIAS-QFIPXVFZSA-N 491.629 3.541 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1NC(C)=O 223022269 XBBDSKUMMPHEQH-UHFFFAOYSA-N 473.542 3.897 0 40 JHAB C[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223168536 PMNVZBASFLESPT-AWEZNQCLSA-N 451.386 3.581 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(OC)cc1 223732280 OINZIVWXZUBJPI-GOTSBHOMSA-N 450.564 3.807 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223828712 FRPYQYGQEQUGPT-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224229078 IUDUMAAGYZVXJA-HSZRJFAPSA-N 470.978 3.796 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCCCC1 224824827 CFKBFPOCSOVORD-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 225400789 JYEUZQNRWBFCTI-CQSZACIVSA-N 453.764 3.953 0 40 JHAB S=C(NCc1cccnc1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1 225941232 JJRJGPUIWKOPGD-UHFFFAOYSA-N 472.603 3.820 0 40 JHAB CS(=O)(=O)N[C@@H](CC(=O)NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 225949365 HOTHDNBJVJOROG-IBGZPJMESA-N 481.405 3.750 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 226014387 OSFMEJGLRPXCDE-UHFFFAOYSA-N 468.627 3.715 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 245241476 FLRWDHRYZCZMLF-YOLPFRQPSA-N 479.558 3.648 0 40 JHAB CC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(C(=O)c3cccc(OCCN4CCCC4)c3)CC[C@H]21 257252724 JVXFTVBCMCWPTJ-ZONZVBGPSA-N 461.606 3.638 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 260828881 DVNRMEAVVGSEGS-OAHLLOKOSA-N 450.988 3.871 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260869618 AVOBKACOTGRVGG-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 408611899 XLXIXUROEAHXJF-CQSZACIVSA-N 468.959 3.611 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)CC1=O 408667933 QPBCTXITSNJTPP-KKXYHZGYSA-N 490.556 3.969 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1)c1ccc(Br)cc1 408671990 UUIRYDOSJBQNDG-FHBRLQHDSA-N 498.329 3.625 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)C2CCCCC2)cc1OC 409013054 SKOWWABVIFLJTL-UHFFFAOYSA-N 452.617 3.866 0 40 JHAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 409261078 AXZYQQQFTGYPFJ-UHFFFAOYSA-N 458.923 3.580 0 40 JHAB CC(C)CN1CCCN(C(=O)CCC(=O)O)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1 643572914 OSEMHBSBFDBTPF-UHFFFAOYSA-N 498.599 3.813 0 40 JHAB CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2133638 ZIVZJOWPSQQQRQ-FPTDNZKUSA-N 478.501 3.512 0 40 JHAB biogenic CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)sc2c1CCCC2 2662819 FNINJBWWMJJCBG-UHFFFAOYSA-N 461.584 3.633 0 40 JHAB Cc1ccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c2ccc(C(C)C)cc2)cc1 2693862 AGLPOAUAGRHOJL-RTWAWAEBSA-N 457.621 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)c1cccc(Cl)c1 3279104 ONURYXNTQCQUTC-UHFFFAOYSA-N 465.955 3.953 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)NCCC1=CCCCC1 3571203 SSBMSCZGIFGITE-UHFFFAOYSA-N 498.601 3.610 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCOC)cc2c1 6196698 RCDWPBFMTCMVOC-UHFFFAOYSA-N 483.590 3.569 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)OCC(=O)NC(C)(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC 8687337 QSGBUTLVYIZKDF-CJFMBICVSA-N 482.577 3.954 0 40 JHAB CCOc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8763792 PEOJHJZDYRVVAK-UHFFFAOYSA-N 471.579 3.578 0 40 JHAB O=C(NCCCCCCNC(=O)NCCOc1ccccc1F)NCCOc1ccccc1F 8767910 YKGZBLGMOROZNO-UHFFFAOYSA-N 478.540 3.581 0 40 JHAB CC(C)(C)c1nnc2sc(SCC(=O)N[C@@H](c3ccccc3)c3cccs3)nn2c1=O 8777510 BNYMAKXZMFQKJU-INIZCTEOSA-N 471.633 3.903 0 40 JHAB CCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc1OC 8845409 LEOSZRSEYMVSTR-JOCHJYFZSA-N 457.914 3.689 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(=O)c4ccccc4o3)ccc2OC)cc1 9126903 CQSYZPPZTDOAKV-UHFFFAOYSA-N 480.498 3.863 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CC2)cc1S(=O)(=O)N(C)Cc1ccccc1 9245333 JYHIOMBUJMORDI-UHFFFAOYSA-N 493.585 3.660 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(F)c3c2C(=O)C[C@@H]3C)c1 9335773 SWYQOKMLVXXCFL-HNNXBMFYSA-N 462.543 3.872 0 40 JHAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1F 9439375 WQWWDNDDTIVOEJ-UHFFFAOYSA-N 485.585 3.547 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1=O 9465450 JZRFBEWBTBAHLX-QGZVFWFLSA-N 475.998 3.679 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 9470952 MQFFWTZTXILRGW-NOZRDPDXSA-N 451.567 3.860 0 40 JHAB CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 9477116 GKRZJAOMQVLULI-XXFRDUSWSA-N 463.603 3.820 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H](CCSC)NC(=O)c1cccc(C)c1 9515472 OVTITSZZQONDRL-LJQANCHMSA-N 487.025 3.785 0 40 JHAB CCN1CCN(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)cc2)CC1 9515648 CWAJAGHBIFXLEC-SANMLTNESA-N 456.590 3.808 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 9607286 GFYIAQQUUSUVOD-UHFFFAOYSA-N 476.562 3.803 0 40 JHAB O=C(Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2ccccc21)Nc1ccc(Oc2ccccc2)cc1 9616890 RMTKFAJGABJTBZ-JOCHJYFZSA-N 471.513 3.773 0 40 JHAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9664190 IUYCJUUQCFUUOS-FQEVSTJZSA-N 459.593 3.693 0 40 JHAB CCN(CCCNC(=O)CCc1nnc2c(=O)n(-c3cc(C)cc(C)c3)ccn12)c1cccc(C)c1 9688340 OGHRZBHKBLRJED-UHFFFAOYSA-N 486.620 3.771 0 40 JHAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)C(=O)NC1CCCCCC1 9739671 UPHVHFPCVQQVJO-UHFFFAOYSA-N 461.609 3.667 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccc4c(c3)OCO4)o1)O[C@@H](C)C2 9743186 ZGQPEOHMBGUZOB-ZDUSSCGKSA-N 469.519 3.596 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1CCc1ccccc1 9782037 AYGOYVWFAWWSCQ-MUUNZHRXSA-N 487.556 3.769 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc(N2CCCC2)cc1 9782790 LHASIQGIWRHMJW-UHFFFAOYSA-N 482.585 3.574 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 9866742 POAPSJVOSVQNKM-CRICUBBOSA-N 462.575 3.860 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCc3c(C)nc4c(cnn4C(C)C)c3C)CC2)cc1 9954317 ZICNDEAJDFIVEB-UHFFFAOYSA-N 497.665 3.793 0 40 JHAB CCc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 10294817 OAYRWGVFUNYABP-GOSISDBHSA-N 450.300 3.855 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1 10325891 AWTUAGSWCDYJBS-MRXNPFEDSA-N 450.516 3.865 0 40 JHAB CSc1nnc(-c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 10434399 RBDYANIPWDJQRM-UHFFFAOYSA-N 458.565 3.885 0 40 JHAB Cc1nc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525375 HSPXKRRUSANUDO-NSHDSACASA-N 496.420 3.881 0 40 JHAB CC1CCN(CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 10540364 GBUOGJQUZHBASY-UHFFFAOYSA-N 464.031 3.774 0 40 JHAB CCOC(=O)c1ccc(-n2ccc3c(nnc4c(-c5ccc(OC)cc5)c(CC)nn43)c2=O)cc1 12321139 MCEFTSOWDGBGST-UHFFFAOYSA-N 469.501 3.843 0 40 JHAB COC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)s2)cc1 12484368 DPALKBLJEFZAQK-HNNXBMFYSA-N 478.596 3.955 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1 12580738 WJEUYJICHICOLO-UHFFFAOYSA-N 451.976 3.625 0 40 JHAB C/C=C/c1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc(OC)c1OC 12760142 XBFRUHVXEVYLJU-FSNWXROXSA-N 451.523 3.573 0 40 JHAB Cc1nc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(C(N)=O)c(C)c1C 12775195 HESPKFXZPABCAF-SFHVURJKSA-N 455.580 3.723 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)n2)cc1OC 12995785 KUUBCJIOPFXPSA-ZDUSSCGKSA-N 473.576 3.790 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 13020489 AGMKCKYFGNRINN-WIYYLYMNSA-N 480.030 3.677 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nnc1-c1ccccc1 13137485 VJNCAZXOUYIAJW-UHFFFAOYSA-N 480.015 3.600 0 40 JHAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(Cl)cc2)c2ccccc2N1 13570995 YWDFKOAATGAEQB-QFIPXVFZSA-N 476.964 3.778 0 40 JHAB Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C)N2C(=O)c1cc2nccc(-c3c(C)nn(C)c3C)n2n1 13644629 CXZGHYMSMJNJCL-PXAZEXFGSA-N 472.475 3.794 0 40 JHAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(=O)OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712665 DGMVBQFDXBUIJB-QGZVFWFLSA-N 459.351 3.963 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13894898 BGADHHHEOWELKV-UHFFFAOYSA-N 479.917 3.716 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)n1C 14023085 WEYJGSMLWCAODU-UHFFFAOYSA-N 451.508 3.637 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19237006 GFNLWRVFGHIACM-PYOQLBSMSA-N 496.563 3.802 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NCC(=O)Nc3cccc(Cl)c3C)nnc2N2CCCC2)cc1 19605168 MFEVQFPWONSCSD-UHFFFAOYSA-N 499.040 3.985 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)c(C)c1 20022190 IUZUWSFDZMIDAU-OAHLLOKOSA-N 469.401 3.702 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C)c3)nc(O)c2C1 20467757 ABYKNDMSHPDIPT-UHFFFAOYSA-N 450.564 3.788 0 40 JHAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)cc3)c3ccccc32)cc1 20573928 QAUOPCPXOYGAPL-HHHXNRCGSA-N 471.582 3.899 0 40 JHAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(OC)cc1OC 21595484 XWYXWYDUKFYOLA-UHFFFAOYSA-N 470.332 3.998 0 40 JHAB COc1cccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)c1 21786464 KUKGPBUANFHQTC-HXUWFJFHSA-N 454.548 3.797 0 40 JHAB CC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 23128280 XORWTMGRUPJBSJ-SFHVURJKSA-N 478.530 3.814 0 40 JHAB Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 23156987 DAHPADIGCOCADO-KRWDZBQOSA-N 457.943 3.599 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cs1 25052977 ZTHSGOSYHXCECS-NRFANRHFSA-N 487.651 3.633 0 40 JHAB O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(c2ccccc2F)CC1 26780175 KTJOSNIFRSAHLT-UHFFFAOYSA-N 475.492 3.867 0 40 JHAB Cc1nc(C2(NC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CCCCC2)no1 29059052 LSVAPVHPVDDPGU-UHFFFAOYSA-N 455.565 3.854 0 40 JHAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)c2cc3cc(Br)ccc3[nH]2)n1 31455823 XQUDDLUKQMDUOR-UHFFFAOYSA-N 483.326 3.627 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 33658170 DPBMYPWDXWWLGE-HNNXBMFYSA-N 488.013 3.936 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=S)NC[C@H]1CCCO1)CC2 35314864 PNQHOWTYWQRNTM-KBMIEXCESA-N 493.629 3.855 0 40 JHAB COc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1 36358723 SLPSZSONGKQPCW-QHCPKHFHSA-N 450.539 3.719 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 36447008 OJDFIJKTQQADOG-UHFFFAOYSA-N 493.585 3.627 0 40 JHAB COc1cc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)cc(OC)c1OC 38651907 SSANIHSNRHOGDB-UHFFFAOYSA-N 487.578 3.948 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 38828488 JWCMKTLNBGGCQH-JMSVASOKSA-N 463.460 3.621 0 40 JHAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCn1c(-c2ccc(C)cc2)n[nH]c1=S 39980485 ILPMQCKYJNLKJC-FQEVSTJZSA-N 463.563 3.688 0 40 JHAB Cc1cc2nc(CSc3nnc(NC(=O)Nc4ccc(F)cc4F)s3)cc(=O)n2o1 41089671 RFNKVOHUQZTORG-UHFFFAOYSA-N 450.452 3.662 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(F)cc1 44874730 XIYKKOIPWXPUOE-UHFFFAOYSA-N 461.603 3.674 0 40 JHAB COc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCc5ccco5)C4)nc23)cc1OC 49421353 CMIVFOXCXTVBKH-MRXNPFEDSA-N 494.573 3.795 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3cccs3)c(=O)c21 64817527 MFCYIDXDZBAEEB-UHFFFAOYSA-N 469.592 3.771 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1F 67219029 OWMAZIOGVNPIQJ-UHFFFAOYSA-N 494.870 3.653 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2cc(C)cc(C)c2)cc1OC 100330418 CGNHZYZQHFVSNY-KNKQGSTJSA-N 472.607 3.821 0 40 JHAB CCOc1cc(C(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc(OCC)c1OCC 100876496 XMKQWDLAVQLXCH-BZZOAKBMSA-N 476.526 3.952 0 40 JHAB CC1=C[C@H]2[C@@H]3C(=O)N(C[C@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccccc3Cl)N2c2ccccc21 102801299 YJYDSMJKSIHBNT-SMKLBOOYSA-N 476.960 3.977 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 222539084 SLNIXIVQHNZZNP-UUOWRZLLSA-N 472.582 3.813 0 40 JHAB O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222540958 DNANDBDOEIGEHZ-QGZVFWFLSA-N 472.998 3.517 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 222598570 TWLDQOMUWCPJFW-AWEZNQCLSA-N 475.061 3.874 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223089419 YVYWRKLHIYKKBN-QHCPKHFHSA-N 487.666 3.612 0 40 JHAB CCc1ccc(CC)c(CNC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 223109621 LVTXGWWFRGDJQP-OAHLLOKOSA-N 453.004 3.944 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 223689173 CBKDAWHPXDCORQ-UHFFFAOYSA-N 450.866 3.910 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223708964 ACAIXCOQOSXZIB-HSZRJFAPSA-N 477.605 3.827 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223903196 UIYRBUGGUUPHOG-UHFFFAOYSA-N 493.998 3.773 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224106933 RXFCGPNTRKLBSM-JOCHJYFZSA-N 499.677 3.606 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCSC3CCCC3)Oc3ccccc32)cc1 225004063 CUVKZNUPYYZDOL-QFIPXVFZSA-N 460.621 3.743 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225113148 SASOZSKEHMNZIU-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 226071707 XSEFLTDZSYBALS-HNNXBMFYSA-N 463.397 3.828 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@H]3CCCN3C(=O)c3ccc(CN4CCCC4)cc3)ccnc12 257290421 QCWTYAQCZSTCJS-XMMPIXPASA-N 486.620 3.975 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260873403 FXPNTVPTCRYRLP-LJQANCHMSA-N 494.057 3.604 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl 260886168 GEUKQEFOXDSQCU-GOSISDBHSA-N 464.031 3.715 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)C(=O)N1CCOCC1 408600331 AFPZTMGVJDDHOY-FQEVSTJZSA-N 496.585 3.693 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)N1CCOCC1 408605874 NTGRDNMSKBEXJI-ZDUSSCGKSA-N 492.903 3.786 0 40 JHAB Cc1cc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(C)(=O)=O)ccc1Br 408618558 KBWVNIHXXNVDIA-UHFFFAOYSA-N 455.374 3.949 0 40 JHAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2)cc1 408667263 PYZIDQQHXUNNIO-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1 408920258 DJSDCUSCZSGFQI-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 409005242 SXOHKHXAQDPDHQ-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409059404 XBPTWKOHDLMVQF-KRWDZBQOSA-N 458.613 3.921 0 40 JHAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409060469 VSCIOIPZIQXJAO-MYPDDRRYSA-O 481.345 3.913 0 40 JHAB CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(C)cc2)C1=O 409231781 MEUSICAZFDVURW-WOJGMQOQSA-N 473.323 3.792 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2)CC1 409390829 LSHGFVNIISIMBO-UHFFFAOYSA-N 485.993 3.868 0 40 JHAB COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414082 NHKNTQJVFVLFPJ-JOCHJYFZSA-N 490.556 3.782 0 40 JHAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 1199330 FAXKUGLIPGDIRY-FCKOQQNDSA-N 485.565 3.784 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375297 PBIOWIAUIOFVKM-DEOSSOPVSA-N 488.592 3.848 0 40 JHAB COC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1cc(I)c(OC)c(OC)c1 1439573 PNQTZDLELIZYIG-MDWZMJQESA-N 492.269 3.641 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCCC2(CCCCC2)C1 6409163 ZQNMZAZZOHOTQA-JOCHJYFZSA-N 450.587 3.605 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)sc(C(C)=O)c1C 8659333 LCDDOZVIGAMEER-UHFFFAOYSA-N 493.998 3.792 0 40 JHAB COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1OC 8791524 GZSQEKMGYKUTHA-UHFFFAOYSA-N 467.518 3.917 0 40 JHAB biogenic COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 8829263 DKXVYLJWFFUHBW-XMMPIXPASA-N 452.576 3.832 0 40 JHAB NC(=O)NC(=O)[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 9056540 RXMIVAIEMRZMMU-GOSISDBHSA-N 457.943 3.874 0 40 JHAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)NC1CCCC1 9130270 QIPWMXLXHNBDIG-AWEZNQCLSA-N 495.395 3.854 0 40 JHAB Cc1c(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9184466 VGNWJJZWSRFSSS-UHFFFAOYSA-N 488.588 3.811 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCC[C@H]1c1nc2ccccc2s1 9255858 ZUIOYDAZWXVPDL-KRWDZBQOSA-N 451.520 3.607 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 9407604 MLAQLZSKAUFZPB-QRFRQXIXSA-N 450.354 3.654 0 40 JHAB COCCCNC(=O)c1c(NC(=O)c2nc(SC)ncc2Cl)sc2c1CCCC2 9431724 PBQNXFZRAKFOGA-UHFFFAOYSA-N 455.005 3.811 0 40 JHAB CCc1ccc(-c2n[nH]c(SCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3CC)n2)cc1 9462077 VXJVYQJXOCSNKJ-UHFFFAOYSA-N 470.624 3.946 0 40 JHAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)NCCc3ccc4c(c3)OCCO4)nc2n1 9468205 ASLLQSGMEYZPAP-UHFFFAOYSA-N 475.574 3.777 0 40 JHAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccccc1SCc1ccccc1 9513117 GDEXZUXHACPVOX-UHFFFAOYSA-N 459.527 3.908 0 40 JHAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccc(-n3cnnn3)cc1)oc1ccccc12 9634164 ZDBHHMWQRATUJV-AWEZNQCLSA-N 457.446 3.754 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCOCC1 9647657 ZSPXTOIASPIMMU-UHFFFAOYSA-N 461.765 3.749 0 40 JHAB CN(C)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cc(F)cc2s1 9707970 ZPFGYEFSCDRHLW-UHFFFAOYSA-N 473.954 3.596 0 40 JHAB CC1CCN([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 9789879 KJECMDWNAQGSFJ-NRFANRHFSA-N 461.653 3.736 0 40 JHAB Cc1csc(-n2c(C)cc(C(=O)COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)c2C)n1 9813016 MMQJJEGKHDLWFA-UHFFFAOYSA-N 496.010 3.802 0 40 JHAB CCOc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cc(C)n2)cc1 10254999 UHQWNTGHEOHXJU-UHFFFAOYSA-N 454.552 3.593 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1 10586898 XBIUYHQSLBGQRJ-UHFFFAOYSA-N 494.569 3.657 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)no2)cc1 11915059 SJEVYEMVVBGGAN-UHFFFAOYSA-N 479.518 3.810 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCc4ccc(C)cc4)c3N)n2)cc1OC 12415444 MWYIWKZGRPMBKW-UHFFFAOYSA-N 494.577 3.546 0 40 JHAB O=C(NC1CCCCC1)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 12429020 PQTHUIZNXDWOIO-QFIPXVFZSA-N 473.570 3.680 0 40 JHAB COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 12711926 RSVIXZNPSQNJOL-UHFFFAOYSA-N 486.966 3.957 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 13059914 LFNUBOFBQGAUGV-QZTJIDSGSA-N 454.523 3.659 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccccc1 13117043 LJQYOKBSELKRAL-INIZCTEOSA-N 474.546 3.590 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c1 13149075 XZLQLWHDHVROTA-HDICACEKSA-N 458.580 3.766 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13150852 IIZUBQJEECVBQE-HSZRJFAPSA-N 462.575 3.706 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500617 CHMOWFAWFJVUMJ-QHCPKHFHSA-N 466.586 3.528 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13506574 VUTCRUNFLCLORS-VWLOTQADSA-N 493.535 3.990 0 40 JHAB CCN(c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 13585017 XVOLMLYWGKRFDF-UHFFFAOYSA-N 493.629 3.625 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1 13648770 SBUYUBZLISFBAI-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 13671628 ZPTOFWPJVZRSNR-NRFANRHFSA-N 475.614 3.785 0 40 JHAB CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)CC3)sc2c1 13973160 BEWLMXGSBZTLIU-UHFFFAOYSA-N 465.600 3.744 0 40 JHAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 14128559 QCCIWYHURRVBKK-UHFFFAOYSA-N 466.538 3.536 0 40 JHAB C=CCN1C(=S)N[C@H](c2ccc(OC(F)F)c(OC)c2)C(C(=O)Nc2cc(C)on2)=C1C 14240842 WKBWGTGKPDWCHJ-GOSISDBHSA-N 464.494 3.923 0 40 JHAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1Br 15008731 NKEJZGFBYIFVRT-UHFFFAOYSA-N 455.349 3.936 0 40 JHAB O=C(Nc1ccccc1O)C1CCN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15043905 MAHJOZPHSAGVMN-UHFFFAOYSA-N 457.379 3.823 0 40 JHAB O=C(c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O)N1CCN(c2ccccc2F)CC1 15883333 YCZDYTJTFJLYQO-UHFFFAOYSA-N 460.484 3.685 0 40 JHAB Cc1c(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)sc2nc3n(c(=O)c12)CCC3 16263081 LKPMEQIGEZXKRL-QGZVFWFLSA-N 453.955 3.619 0 40 JHAB Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011705 UGDIKXXKZNKDIE-UHFFFAOYSA-N 477.887 3.989 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccccc1F 19932765 YASSUZNQCUUYGP-UHFFFAOYSA-N 494.441 3.795 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19940385 ABHQIHHIFKBBOL-SANMLTNESA-N 499.619 3.546 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 20239488 RWANKDMFUDWTGG-UHFFFAOYSA-N 499.614 3.740 0 40 JHAB CCCOc1ccc([C@H]2[C@@H](C(=O)OCC)C(=O)N(CCOC)c3nc4ccccc4n32)cc1 20802272 SGTBRNFOLGTLJU-YADHBBJMSA-N 451.523 3.587 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)Nc1ccc2c(c1)OCCO2 21543364 PCNCILAKOIIPEW-QFIPXVFZSA-N 459.454 3.708 0 40 JHAB O[C@H](COc1c(Cl)cc(Cl)cc1Cl)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22037839 AYDDCEMKIPKLBQ-INIZCTEOSA-N 473.784 3.933 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(OC)c2)cc1 22271588 OIDNQWRFFYWAIB-QFIPXVFZSA-N 484.574 3.631 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)CC2)c1 22539881 SGCAUNSOJINQCO-IBGZPJMESA-N 474.623 3.907 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCN(Cc2ccccc2)CC1 22921193 ANONKCYVOGEEKP-XMMPIXPASA-N 464.614 3.743 0 40 JHAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc2Cl)c1 22974819 RVFUCVTYSORXHJ-UHFFFAOYSA-N 499.932 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3C)CC2)cc1OC 23120599 XKUQFJBVPMNGBL-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)cc1Cl 23126494 BMBGCLZORFQWQC-UHFFFAOYSA-N 477.974 3.625 0 40 JHAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCN(Cc2nnc3n2CCCCC3)CC1 24528480 JOIQLQDVLQMBTB-UHFFFAOYSA-N 468.605 3.971 0 40 JHAB O=C(COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12)NC1CCCC1 28616760 QUUXGNANGBRXMI-UHFFFAOYSA-N 458.609 3.690 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 32724519 YWBVOMATLFQBPV-LJQANCHMSA-N 499.537 3.500 0 40 JHAB O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccccc1C(=O)c1ccc(Br)cc1 32908701 XEJVJLBGKPQVSC-UHFFFAOYSA-N 455.352 3.811 0 40 JHAB Cc1cc(NC(=O)CN2CCN([C@@H](C)c3nc(-c4ccccc4)no3)CC2)n(-c2ccccc2)n1 32927331 WNGABBVSCDYNQZ-FQEVSTJZSA-N 471.565 3.548 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c(OC)c1 33024000 LHVQLINMTRANAG-UHFFFAOYSA-N 468.575 3.763 0 40 JHAB CCNC(=O)C1CCN(c2cc(SCC(=O)Nc3cccc(C(F)(F)F)c3)ncn2)CC1 33312119 XAZNUEZSCYPZLW-UHFFFAOYSA-N 467.517 3.579 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 33936969 SPOQJLIIRNDPRV-GGAORHGYSA-N 462.554 3.749 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 35202008 IJBHCFZKGWCEAC-UHFFFAOYSA-N 479.940 3.762 0 40 JHAB CC(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 35851481 KAEOTRDEZHXOGW-ANNHOSHMSA-N 453.473 3.783 0 40 JHAB O=C1C[C@H](c2ccc(OCc3ccc(Br)cc3)c(Br)c2)N2N=CNC2=N1 38191085 AWVKCJUOORGPGD-OAHLLOKOSA-N 478.144 3.967 0 40 JHAB Cc1c([C@H](C)NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cnn1-c1cccc(C(F)(F)F)c1 40062335 BATDEDIMTZBFDX-LBPRGKRZSA-N 480.468 3.570 0 40 JHAB C[C@H]1CCCN(C(=O)C2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)C1 40089586 VBIOVGCQHUNYTL-FQEVSTJZSA-N 483.634 3.622 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 40717710 PQISHRCMPKCEID-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)c(F)c1 62734781 XQDNJEWBUBZRAI-UHFFFAOYSA-N 488.563 3.719 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 69551032 XTOYGXPULBPVMR-UHFFFAOYSA-N 498.292 3.916 0 40 JHAB CCc1ccc(C(=O)[C@@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)N2CCOCC2)cc1 100150405 UZGYXLOLRQBFBZ-ZPZUNKDASA-N 498.373 3.762 0 40 JHAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2 100938313 GZUVABZPFJHSKM-YJYMSZOUSA-N 479.952 3.601 0 40 JHAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCC[C@H]1C 102213436 OZJNLDDXWGLSRH-FGSXEWAUSA-N 458.580 3.609 0 40 JHAB O=C(COc1ccc(I)cc1)NCC1(c2ccccc2)CCOCC1 106165403 QAIZZJPIXGEPBU-UHFFFAOYSA-N 451.304 3.535 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]43)[C@@H]2C(=O)N1c1ccccc1 169678343 ROBUBRPOHAZESY-JZEPMIPJSA-N 476.579 3.820 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)c(Br)c1 223447311 PLNVKZWSSFUMOU-FQEVSTJZSA-N 477.399 3.952 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223576185 ZGCKQETVGNKPSJ-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1cc(C(F)(F)F)ccc1Cl 223709616 AXOVFIMUVYILIU-UHFFFAOYSA-N 485.311 3.973 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 223737163 UXXTVOMZPBWIMI-FCHUYYIVSA-N 465.531 3.966 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCSC1CCCC1)CN2S(=O)(=O)c1ccccc1 223878607 PTFLLMBHGPEUIG-JOCHJYFZSA-N 460.621 3.743 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224242608 MXFCGUZORKYHOH-QFIPXVFZSA-N 494.057 3.666 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)s2)cc1 224503949 JATWDEFFMZYCMC-CYBMUJFWSA-N 450.973 3.960 0 40 JHAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)ccc1NS(C)(=O)=O 225414938 IBLMUEOSLFPHCW-UXHICEINSA-N 458.565 3.540 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225467686 AVXOSTBIAAUTFV-UHFFFAOYSA-N 453.029 3.790 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1Cl 225497668 RZAQZSLAQLXEEO-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB CCN(CC(=O)Nc1ccc2sncc2c1)S(=O)(=O)c1ccc(Br)cc1 226054298 XBPJWDDDKIWQSC-UHFFFAOYSA-N 454.371 3.708 0 40 JHAB C[C@]1(Cc2ccccc2)CCc2cc(C(=O)NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)ccc2O1 257247583 IZPCMAXNCASTLR-RUZDIDTESA-N 499.610 3.535 0 40 JHAB CN(C[C@@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1 257249805 JJVLVNOLTUHBME-VWLOTQADSA-N 478.984 3.582 0 40 JHAB NC(=O)C[C@H]1CN(C(=O)c2cccc(Cl)c2)CC[C@@H]1Oc1cccc(Br)c1 257250497 JMTWNIRHPWOUDA-KSSFIOAISA-N 451.748 3.888 0 40 JHAB CN1C(=O)C2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C[C@H]1Cc1ccccc1 257315021 UZOIPGZTZMOLKF-HSZRJFAPSA-N 455.562 3.916 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 260997879 RCASCHLKHOPYJN-REWPJTCUSA-N 487.666 3.792 0 40 JHAB CCC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408582832 FJTIGFBYXFRGDY-DNVCBOLYSA-N 453.402 3.644 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1F 408595942 XYFDAVSOGOGJNH-FRKPEAEDSA-N 493.285 3.543 0 40 JHAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Br)ccc21 408607076 MWUKZVJWCJVALG-UHFFFAOYSA-N 477.746 3.824 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408653255 DTUAPZVVAZPWMD-OALUTQOASA-N 472.419 3.957 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 408657794 HQWYVMHKAVZLNA-HSZRJFAPSA-N 456.498 3.638 0 40 JHAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408660160 LICUYCVWKMIOEW-YSWUJHBYSA-N 490.943 3.918 0 40 JHAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408664263 ZDLYQZGVVGSDBN-CQSZACIVSA-N 479.316 3.705 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@@H]1c1ccccc1 408810955 KSFHFCCQBUFWOT-FBHQFGEZSA-N 482.989 3.850 0 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O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ncc(Cl)cc1Cl 3272587 AFXJXGIZIUEPAP-UHFFFAOYSA-N 491.308 3.561 0 40 JHAB COc1ccc(S(=O)(=O)N(C(=O)Cc2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3654255 FXMIVAHRLFEZIU-UHFFFAOYSA-N 455.513 3.828 0 40 JHAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1 6501500 VJONNACVCYCIBV-OAHLLOKOSA-N 499.559 3.821 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 8692246 WJNCWJHWOOVIQV-UHFFFAOYSA-N 463.511 3.730 0 40 JHAB O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 8774533 TXZQYNNBEQSJIT-UHFFFAOYSA-N 484.024 3.701 0 40 JHAB O=C(CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccc(F)cc1 8966210 YXEFKKIYTRUUNO-UHFFFAOYSA-N 491.566 3.652 0 40 JHAB CC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 9198113 YDPHTVBJMPHQCB-AWEZNQCLSA-N 455.927 3.923 0 40 JHAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Nc2ccc(F)cc2F)CC1 9285692 JJZJKBMPYMQQSE-UHFFFAOYSA-N 493.580 3.535 0 40 JHAB CCn1c(CSc2nnc(NC3CC3)s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9336378 ATCAZNJZZZFWML-UHFFFAOYSA-N 478.669 3.949 0 40 JHAB CCOC(=O)C1=C(C)N(C)[C@]2(SC(C(=O)OC)=NN2c2ccc(Br)cc2)S1 9430970 DRFYOXLVSYJSSI-QGZVFWFLSA-N 472.386 3.573 0 40 JHAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1 9468533 JMYYKFOFIMBCHE-UHFFFAOYSA-N 466.485 3.856 0 40 JHAB O=C1CCc2cc(S(=O)(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)ccc2N1 9596474 JVIHKIBRRAGGDY-UHFFFAOYSA-N 456.545 3.800 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(Br)cc1 9703912 DECWVJQHIMCQJA-UHFFFAOYSA-N 485.425 3.509 0 40 JHAB CC(C)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cnn(C(C)C)c2n1 9949560 APPCISIVKBCEIE-UHFFFAOYSA-N 479.566 3.979 0 40 JHAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccccc2I)CC1 10010370 QDGSMRCTLWZKAZ-UHFFFAOYSA-N 483.737 3.865 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)c2C(N)=O)C1 10220630 KDEWDPCVWLOTHL-AWEZNQCLSA-N 475.636 3.787 0 40 JHAB Cc1ccc(C)c(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(F)cc2)C(=O)CS3(=O)=O)c1 10273677 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458.522 3.963 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 20009412 PJTZGFDRFNHBIK-HXUWFJFHSA-N 458.967 3.555 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(C(=O)O)c2)cc1Br 20152978 PWFYIWWNSPSRIX-UHFFFAOYSA-N 453.314 3.687 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 20452348 VKSOWKSLVGXNLF-KRWDZBQOSA-N 452.532 3.906 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 20456490 ZEHNXNMGJBEKOL-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB CCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1 21476461 JVDLHPFVUMQOEZ-UHFFFAOYSA-N 497.592 3.983 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCCC2)cc1 21898579 WHQLKCHEXILJKT-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 22246287 JQGKYGMXPSMBND-DEOSSOPVSA-N 484.021 3.578 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 22431434 DUEROAYWJRJICJ-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3n2)cc1 22713725 CLWBOAMHENXTCE-UHFFFAOYSA-N 477.546 3.882 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CCCC2)c1 24764990 ZMDJFWHDGXIFRK-UHFFFAOYSA-N 490.647 3.813 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccc(F)cc4)o3)CC2)s1 25777968 OHMFSZDTPFJFAK-UHFFFAOYSA-N 464.540 3.514 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1c(NC(=O)C2CC2)sc(C)c1C 27020390 AYHNGNLIWRUPOW-UHFFFAOYSA-N 471.579 3.584 0 40 JHAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C1 27146736 JJNUAKCOHHUXKY-ULCRDSCMSA-N 453.627 3.928 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)C2(CCCCC2)O1 27739385 WRCVRYPUJRACHE-NRFANRHFSA-N 479.552 3.993 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 30012852 PUIJVIMOJIYEFY-INIZCTEOSA-N 450.516 3.850 0 40 JHAB Cc1cc(I)cnc1NC(=S)NC(=O)c1ccc(Br)cc1 32125147 KJVBKXVSUHHFNS-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB CN(Cc1ccccc1F)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 32735838 GHUPJUFZQJUVJB-OAQYLSRUSA-N 482.581 3.910 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 32788397 NKOUJNYVQNLQKL-FQEVSTJZSA-N 472.632 3.522 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCc3cc(F)cc4c3OCOC4)cc2)ccc1F 32921852 LFRAHPCFZMXYJI-UHFFFAOYSA-N 488.512 3.913 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2N)cc1 33301970 FEYVAKZOVHEMGS-UHFFFAOYSA-N 475.615 3.509 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)cc1Cl 33524364 MFVGNTRDMXGWPG-UHFFFAOYSA-N 494.997 3.717 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 34687575 YBXWMUCAOHEGJC-HNNXBMFYSA-N 457.987 3.851 0 40 JHAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(Oc2ccccc2)cc1 36589862 YBVIAFMXTXUIHT-HXUWFJFHSA-N 459.458 3.861 0 40 JHAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 38831393 QGQIMCINZIFBMD-UHFFFAOYSA-N 486.454 3.810 0 40 JHAB O=C(CCS(=O)(=O)c1ccccc1)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 42380215 GYTXKRVGJOCYKO-MRXNPFEDSA-N 459.568 3.914 0 40 JHAB CCCc1ccc([C@H](C)N(CC(N)=O)C(=O)CSc2nnc(-c3ccc(OC)cc3)o2)cc1 48308941 ZHAFJICGCOCDHI-INIZCTEOSA-N 468.579 3.865 0 40 JHAB O=C(NCCc1ccccn1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421213 VAYFDBYTOUNWHK-GOSISDBHSA-N 459.575 3.622 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 57327576 YMVUCBKOJSVUGK-UHFFFAOYSA-N 468.362 3.743 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1ccc(F)cc1Cl 57494107 STJUBKVYVUTWGZ-UHFFFAOYSA-N 463.943 3.960 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CCCN(Cc4ccccc4)C3)CC2)cc1C 58169185 CAMNNWYLONNASP-XMMPIXPASA-N 483.678 3.733 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 59306134 BCAQXFFHUSOBCL-FNGUVFISSA-N 468.575 3.659 0 40 JHAB CCOc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C)n2)cc1OC 64948519 WHJNFWPTXSEUTH-UHFFFAOYSA-N 499.545 3.886 0 40 JHAB CCc1cccc(C)c1NC(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O 71326857 XNJOWBWPUPVAEP-JOCHJYFZSA-N 451.548 3.795 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(C(=O)c2cccc3ccccc23)CC1 71795991 BTFNVMVKFUTYQX-UHFFFAOYSA-N 471.557 3.803 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101212984 WUNNJFWYEKBKLU-LGVFNWMJSA-N 478.476 3.903 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccccc2I)C1=O)Nc1ccccc1 106709359 NKRBZFAXOGYUFK-GDNBJRDFSA-N 464.284 3.966 0 40 JHAB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(C)CC1 107045019 CCUHTPCDALQJLG-LWYYNNOASA-N 487.645 3.860 0 40 JHAB Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218656120 KZUVDLYIOIXBSS-DXIQSLLYSA-N 450.988 3.810 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222979744 VAQPOSHMZGZSCK-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)s2)cc1 223035413 XLAAYCMIXMUMSP-UHFFFAOYSA-N 487.390 3.925 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1 223174368 RCWXPIQYJVVMER-STZFKDTASA-N 458.474 3.734 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Br)c(C)c3)s2)cc1 223296693 APYVINCXRJWWAC-UHFFFAOYSA-N 467.370 3.971 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NC(=O)C(C)C 223344852 MAYDCTIVPVIANY-UHFFFAOYSA-N 497.664 3.588 0 40 JHAB Cc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1C 223478294 DXDMKGPVHHQMQU-SFHVURJKSA-N 464.031 3.692 0 40 JHAB COc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223781137 VRCYUKDOCOFQEW-LJQANCHMSA-N 484.574 3.837 0 40 JHAB CCc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 224528413 OXUHBVPBPJOQTD-FQEVSTJZSA-N 457.640 3.706 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c(OC)c1 224712527 SUKAYOPGGDMISB-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224987603 SGUBZBRKMUPILV-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB COc1cccc(N(CCCC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c1 225823434 BYQAKYPIZVBCAK-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB COc1ccc(-c2nc3sc(=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc1OC 254627117 NSSCATQWTUEVEW-UHFFFAOYSA-N 476.470 3.551 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3c(C)cnn3C)C2)ccc1Cl 257298939 RNZMTCUNJVWBBK-AREMUKBSSA-N 488.076 3.516 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260885830 CMEAAHKZERYQKP-GGAORHGYSA-N 487.666 3.792 0 40 JHAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 260971082 MMKNASDMGVFBJU-GOSISDBHSA-N 494.057 3.601 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCC2 408606419 KHOJCMZGWCCOGV-HNNXBMFYSA-N 464.609 3.824 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1 408629411 ASXYCZWZSZNJOX-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408670125 XEFRQQFMQZKESE-JPEVHGAISA-N 482.920 3.846 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1C(=O)N1CCCCC1 408693516 YGWZCYQQYOLYLL-UHFFFAOYSA-N 462.637 3.841 0 40 JHAB COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409052861 ITWZSYBRMAUPAO-WAUWHALJSA-O 493.381 3.782 0 40 JHAB Cc1ccc(C(=O)O)cc1NC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409194843 CUKQJMCQVMEMGE-MQSUGXTHSA-N 466.493 3.524 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Cl)c1OCC(=O)OC 409208228 AZERQRRRZPMVCB-DZZSIBQASA-N 485.942 3.669 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2C)c1 409354810 ABSKGNYOJHSSEM-UHFFFAOYSA-N 470.551 3.700 0 40 JHAB Cc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)Nc4ncccn4)nnc23)c1C 514488017 YJZRCCYIBSHECY-INIZCTEOSA-N 471.546 3.560 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 604382143 HLGCVGKIHRVLCF-OHUMZHCVSA-N 475.486 3.992 0 40 JHAB biogenic,in-vitro CCO[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(CCCN(CC(=O)N(C)C3CCCCC3)C2)C1 2037873535 UOJXSDNIHJVOGM-IGKIAQTJSA-N 455.643 3.697 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 2615959 GZPCUZFOGJYMLA-UHFFFAOYSA-N 484.405 3.879 0 40 JHAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)cc1 2656750 OJUKFHFSCVZEIU-UHFFFAOYSA-N 475.567 3.997 0 40 JHAB COCCCN(CC(=O)N1c2ccccc2C[C@@H]1C)S(=O)(=O)c1ccccc1C(F)(F)F 2657491 KRYNPZSGVHYLFD-INIZCTEOSA-N 470.513 3.710 0 40 JHAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccccc32)cc1 2705834 GLYMXZNDZMHAEQ-UHFFFAOYSA-N 462.527 3.872 0 40 JHAB O=C(COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc(OC(F)(F)F)cc1 3364662 FGSYWQUZGNCSFD-UTKZUKDTSA-N 498.454 3.797 0 40 JHAB COCCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nc2ccccc2c1=O 3452442 UFQPFBHKAZPZSE-UHFFFAOYSA-N 453.486 3.999 0 40 JHAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)cc1C 8595360 WACFMSKDQVNAPO-MUUNZHRXSA-N 485.609 3.942 0 40 JHAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)c1 8595456 GSSQWCIIYCOJBV-NDEPHWFRSA-N 485.609 3.942 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCOCC1 8723208 DOGSKJIAJKPRQH-CYBMUJFWSA-N 467.747 3.981 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2[nH]1 8725263 SCBFKDSQAWMUNF-IERDGZPVSA-N 458.559 3.616 0 40 JHAB COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3C)oc12 9263971 AQVWSSDVAKSEIE-UHFFFAOYSA-N 451.508 3.926 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3cccc(C(=O)O)c3)C2=O)o1 9265540 AFVZSIOLNKWADV-WOJGMQOQSA-N 452.444 3.792 0 40 JHAB Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1nc1n2CCCN1C1CCCCC1 9308756 AKUFCTVMPQAHNI-UHFFFAOYSA-N 462.381 3.795 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccco1 9365936 COTSTZVAYJZWAC-HXUWFJFHSA-N 476.558 3.706 0 40 JHAB CCOc1ccc(CCNC(=O)CSc2nc3cc(S(=O)(=O)CC)ccc3o2)cc1OCC 9373233 ANIPMTFLKUHQBY-UHFFFAOYSA-N 492.619 3.870 0 40 JHAB COc1cccc(N2CCN([C@@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)c1 9428021 HOCAVOQBUJJSBQ-LJQANCHMSA-N 467.875 3.822 0 40 JHAB Cc1cc(C)n(CCCNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1 9441669 HTFGUQRRPGPLPG-UHFFFAOYSA-N 464.950 3.913 0 40 JHAB C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9491709 PSNQTBIMUSRXOL-OAHLLOKOSA-N 479.986 3.725 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9740852 RVKYYKQEMJFWJU-FQEVSTJZSA-N 469.968 3.744 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1)N1CCCC1 9742643 OHVJZABAYGYGJB-FQEVSTJZSA-N 491.660 3.997 0 40 JHAB Cc1nc2sccn2c1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 10656859 XZWODWNBLXFBIL-UHFFFAOYSA-N 455.517 3.507 0 40 JHAB C[C@@H]1Cc2nc(SCC(=O)NCCc3ccccc3)n(Cc3ccccc3)c(=O)c2S1 11726626 FUPJCEKKBHYZPD-QGZVFWFLSA-N 451.617 3.779 0 40 JHAB Cc1cc2oc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)cc(=O)c2cc1C 11915014 MSDRUGHLULYHLO-KRWDZBQOSA-N 459.951 3.893 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3c(c2=O)SCC3)c1 12140632 LJYIDDRVTRDLCF-UHFFFAOYSA-N 461.515 3.898 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12429012 IRODTOQLXXLUNV-UHFFFAOYSA-N 471.667 3.588 0 40 JHAB O=C(CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)Nc1ccc(Cl)c(Cl)c1 12608813 XVBAEBSBEMDCAX-UHFFFAOYSA-N 477.377 3.822 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cc(C)ccc3C)[C@H](C)C(=O)NC3CCCC3)n2)cc1 12701340 SHQIJOYXDLNMCW-HXUWFJFHSA-N 460.582 3.746 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)Oc4ccc(Br)cc4)CC3)n2)cc1 12757797 KRVNXISTUYWNCF-KRWDZBQOSA-N 485.382 3.919 0 40 JHAB Cc1nn(CC(=O)c2cc(C)n(Cc3ccco3)c2C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12767766 XOIVYLAXXLVVBC-UHFFFAOYSA-N 484.578 3.856 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3cc(Cl)ccc3Cl)cc2)C1 12786857 SPADKXQFWXYPOT-CQSZACIVSA-N 484.405 3.783 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CCS(=O)(=O)C2 12801670 PSYFTHDXLPYRJG-UHFFFAOYSA-N 463.455 3.547 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 12872462 KDOUNJZYCKBMGT-NRFANRHFSA-N 476.570 3.607 0 40 JHAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc(C)c1CC 12927050 WABHWQHZTKNXMB-UHFFFAOYSA-N 494.635 3.844 0 40 JHAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028707 FIWGPNWCJXDROO-IBVKSMDESA-N 493.583 3.768 0 40 JHAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13108217 XSWFPRIFLXKKBN-UHFFFAOYSA-N 457.548 3.700 0 40 JHAB CCOC(=O)c1ccccc1-n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C 13495591 NGGUZUKPUCSCLE-UHFFFAOYSA-N 482.334 3.634 0 40 JHAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 14108483 FGGBNCPHUBLOOY-UHFFFAOYSA-N 466.559 3.563 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 14242339 AYTBTXMJUCLCDP-UHFFFAOYSA-N 491.901 3.941 0 40 JHAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c2ccccc2)cc1 14244587 DMMGCBGHFDZXCE-UHSQPCAPSA-N 483.568 3.857 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)c(C)c1 15019273 OWDCZQAANFZJHY-MRXNPFEDSA-N 451.552 3.649 0 40 JHAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C 15859257 UGKZJDCGLOOMMF-UHFFFAOYSA-N 476.606 3.885 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@H]3C)ccc2OC)cc1Br 15946967 USBXUBWJMMNTMF-BXUZGUMPSA-N 469.357 3.862 0 40 JHAB O=C(Nc1cccc(Cl)c1)Nc1nc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cs1 16047483 NWODWOMYUPAOGG-UHFFFAOYSA-N 473.942 3.561 0 40 JHAB COc1ccccc1CNC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1 16844201 BYOGXYLGZXKKSL-UHFFFAOYSA-N 499.658 3.814 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cccc2ccccc12 19798656 ATUXPVVHYLTGOB-UHFFFAOYSA-N 459.575 3.984 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc2)cc1 20109029 DDFQYIFEBGQAMD-UHFFFAOYSA-N 468.575 3.994 0 40 JHAB CCN(CC)C(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20131390 XWEOQFOUVMNCOK-UHFFFAOYSA-N 471.652 3.915 0 40 JHAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C 20412456 OENXBRAOGMLWJQ-QIQOPLSOSA-N 450.623 3.602 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449683 WAPFQUINZUJRFJ-LJQANCHMSA-N 479.577 3.928 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21785951 ZIJFKQHKHKYNEQ-FQEVSTJZSA-N 454.548 3.960 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1 22428649 NXUNYQHOHYMHNB-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB COc1cccc(CNC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1 23126166 OBOZCGLJDSBXQB-UHFFFAOYSA-N 450.882 3.544 0 40 JHAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23248892 GYMIIWFRTPCOAA-OAQYLSRUSA-N 457.574 3.827 0 40 JHAB Cc1ccc(Cn2nc(C)c(C(=O)NCc3ccccc3CN3CCOCC3)c2Cl)cc1 23908587 ZJHXFZFRBXSJDW-UHFFFAOYSA-N 452.986 3.964 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)C3CCC(C(=O)Nc4ccc5c(c4)NC(=O)[C@H](C)O5)CC3)cc2NC1=O 24390220 FJFFRGQVUUWSIE-FXQLRMTLSA-N 492.532 3.509 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1 24715764 VJUQTSHQAQPILR-YTARHJBPSA-N 456.926 3.531 0 40 JHAB COc1ccc(Nc2nc(CN(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)cs2)cc1 24971472 LYHJRXGVHPYDSO-LJQANCHMSA-N 475.640 3.700 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)c1C 25540020 VOYGPGOFXKBUFV-UHFFFAOYSA-N 460.284 3.610 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)C[C@H](C)O5)on3)cc2)n1 27749654 YSGIQCBRNFPECO-HNNXBMFYSA-N 491.529 3.817 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(CNC(=O)NC(C)C)cc2)N2CCCCC2)cc1 28081364 ZHGXQGHPOXALLF-XMMPIXPASA-N 452.599 3.860 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)c2c3c(nn2-c2ccccc2)CCCC3)c(=O)n(-c2ccccc2)n1C 32814963 CFMLSTIMEWQURU-IBGZPJMESA-N 499.571 3.733 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 33528947 OYACXNRLCIBGQQ-UHFFFAOYSA-N 484.574 3.850 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 33721230 RHPTYXWMQOIALP-UHFFFAOYSA-N 467.595 3.627 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 33938640 VBQBEGBSSXNDNY-VVEDBRRQSA-N 484.552 3.912 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)ccc1C 35362415 PAWANFWQAQXBLT-OAQYLSRUSA-N 461.634 3.612 0 40 JHAB Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1 35485280 RVAXFCRBPSLXDO-UIOOFZCWSA-N 452.558 3.857 0 40 JHAB biogenic C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 36107567 KWRWSXDSLOMLOW-FQEVSTJZSA-N 479.602 3.696 0 40 JHAB CCOC(=O)C1=C(CN2CCC[C@H]2c2nc3ccccc3s2)NC(=O)N[C@H]1c1ccco1 36429262 IAAQJSJJQAVYBC-JXFKEZNVSA-N 452.536 3.898 0 40 JHAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2cc(Br)ccc21 39556722 IPBRAMVSYOPGOR-SAGYFLTASA-N 489.439 3.834 0 40 JHAB CCCN(CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)Cc1nnc(-c2ccco2)o1 40161551 RTXYRQQOQYFXCC-UHFFFAOYSA-N 458.540 3.907 0 40 JHAB CN(C)C(=O)CN1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 57327328 GMMMWXSLGMGAJM-UHFFFAOYSA-N 458.591 3.631 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415070 SOOZRYNDYPGAEV-HSZRJFAPSA-N 468.985 3.560 0 40 JHAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4Cl)CC3)=C2C(=O)OC)cc1 57415261 ASHWDIHTFQBIDK-QHCPKHFHSA-N 468.985 3.506 0 40 JHAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cccnc5)c(=O)n42)c2ccccc2CC3)c1 59678158 ZAVBBFNVAQGNOW-AQIZGWBQSA-N 451.551 3.722 0 40 JHAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(CC(=O)N4CCOCC4)CC3)c2c1C 62728453 HRZZKRIMVNCSIT-UHFFFAOYSA-N 497.690 3.581 0 40 JHAB Cc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)[nH]2)cc1 72328567 DCJCEVBFYQSJBL-UHFFFAOYSA-N 498.413 3.626 0 40 JHAB COc1ccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)cc1 77262939 BJIUYLDQLQKPQN-OEMFJLHTSA-N 467.522 3.535 0 40 JHAB biogenic,in-vitro COC(=O)[C@H](N[C@H]1c2ccccc2C(=O)N1CCc1ccccc1)c1ccc(OC)c(OC)c1 95483068 XITZHQKPEJJQPR-JWQCQUIFSA-N 460.530 3.905 0 40 JHAB COc1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1OC 100625311 ZWRRJYTYMVPOBD-SUXCYGLUSA-N 461.360 3.992 0 40 JHAB Cn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2cc(Br)ccc21 100825416 LMERVDLYIKJZCA-XDOYNYLZSA-N 476.421 3.752 0 40 JHAB Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc2oc(=O)ccc12 100929017 UPRNVWIIHVNBRL-YBEUTXPYSA-N 467.477 3.878 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 101467426 TUWSTGJBAKVESP-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB CCCOC(=O)c1cc(Br)ccc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 103272581 MGIGLJLZFIWCPZ-GJZGRUSLSA-N 465.344 3.520 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@H]1c1cccc(OC)c1 103828567 KQDQXMWPUPDHMX-QFIPXVFZSA-N 469.563 3.913 0 40 JHAB C[C@@H](NC(=O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)C1CC1 109026231 KOKBYLAQRBEORF-IBVKSMDESA-N 456.030 3.978 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 138211536 AJEYCLSWEMGWSO-GOSISDBHSA-N 454.548 3.958 0 40 JHAB COc1ccc(/C=C(\C(=O)N2CCN(C/C=C/c3ccccc3)CC2)n2ccccc2=O)cc1OC 199404105 BXEKLGKLLXZQLI-ISJLCNNFSA-N 485.584 3.721 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222580801 JPTFSUJOJQVONW-NRFANRHFSA-N 498.020 3.577 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)Cc1ccccc1Cl 223428203 JYPJQLQRQUIQQI-UHFFFAOYSA-N 478.014 3.757 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCCC3)s2)cc1 223655091 JTUPSQDJOFAAOX-UHFFFAOYSA-N 499.618 3.916 0 40 JHAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223964889 PRDNJUIFAPMBOK-PKTZIBPZSA-N 472.578 3.538 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 224656054 KBUBSVXDVAMNKW-DEOSSOPVSA-N 456.583 3.971 0 40 JHAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(N2CCOCC2)cc1 224997185 CMRJDTTWIYUTMO-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB Cc1ccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 225772018 IZXBULNGYRVBNA-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)c2ccccc2O1 225888941 HVXPMFBKBBGTMZ-SANMLTNESA-N 466.541 3.698 0 40 JHAB S=C(NCc1cccnc1)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1 225939835 WAFQKORANJIIMX-UHFFFAOYSA-N 459.623 3.911 0 40 JHAB Cc1ccc(C(=O)N2CC[C@@]3(C2)CN(c2ccccc2)C(=O)CO3)cc1NCc1ccccn1 257204098 ATASBQGUCLJUDU-HHHXNRCGSA-N 456.546 3.650 0 40 JHAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@]4(CC3)CN(c3ccccc3)C(=O)CO4)c2)n1 257293865 QRMUJKCXDPYWRC-MHZLTWQESA-N 458.562 3.917 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)C3(C)CCN(C(=O)CCc4ccccc4)CC3)CCN2C)cc1 257343231 ZSADJQOGESDAFR-VWLOTQADSA-N 463.622 3.772 0 40 JHAB COc1ccc(-c2ccc(OC(=O)c3ccccc3I)nn2)cc1OC 408529881 HVGGDOLNFHWEES-UHFFFAOYSA-N 462.243 3.985 0 40 JHAB COc1ccc(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)cc1 408652053 OBUQPBSEBAPUIV-MAMHMVEESA-N 490.943 3.642 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408675870 LKTLRUNDVUXOAZ-UHFFFAOYSA-N 472.494 3.739 0 40 JHAB O=C(CCc1nc(-c2nc[nH]n2)no1)Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 508488976 KNJAPWDYRAWNHF-UHFFFAOYSA-N 471.399 3.697 0 40 JHAB Cc1cccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4cc(C)cn4)c3)C2)c1 585270204 AMHXQKHZWKFWKD-HHHXNRCGSA-N 465.594 3.611 0 40 JHAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)c1 585274144 WTTHSNVNIHJFAY-AREMUKBSSA-N 475.029 3.765 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)[C@@H](N)CCc2ccccc2)Cc2ccccc21 643557218 WZCLLXMIFXSFBP-NDEPHWFRSA-N 499.659 3.629 0 40 JHAB CC(C)Oc1cccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c1 1565555526 CDQHJYHWICLDDL-WNJJXGMVSA-N 485.584 3.906 0 40 JHAB COC(=O)CCC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 2137144 IVXKLEKGIHIHDY-UHFFFAOYSA-N 468.506 3.752 0 40 JHAB biogenic CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 2659219 UOHADROJPQHYDY-NRFANRHFSA-N 464.031 3.937 0 40 JHAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2ccc3c(c2)OCO3)cc1 2729827 JICJJVLJUFXTCD-LJQANCHMSA-N 469.563 3.551 0 40 JHAB O=C(Nc1ccccc1I)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 3195134 PXRUIKCBAUUXGL-UHFFFAOYSA-N 461.708 3.890 0 40 JHAB O=C(Nc1ccccc1Oc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 3322876 ZRKPBETTWJCHMG-UHFFFAOYSA-N 456.495 3.891 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nnc(C4CC4)s3)cc2)cc1 3344554 QBZQVYXQEGRWEO-UHFFFAOYSA-N 458.565 3.567 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2sccc2C(N)=O)n1Cc1ccccc1 3386328 AUPBWZXKNOKKLW-UHFFFAOYSA-N 453.549 3.786 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 3411217 BNDMKQXZAHCUNM-UHFFFAOYSA-N 474.594 3.995 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1Br 3438090 FRCZQMHWGDVGHJ-UHFFFAOYSA-N 495.395 3.809 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3cccc(O)c3)c2=O)=N1 3769787 AJAUJDDPRCZGNA-DLBLZJNESA-N 485.540 3.719 0 40 JHAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccccn3)c2=O)=N1 6172258 FFQSHHDGKQKJMG-FCKOQQNDSA-N 485.540 3.513 0 40 JHAB CCOC(=O)c1c(C)oc(NC(=O)COC(=O)c2cc(C(C)C)cc(C(C)C)c2O)c1C(N)=O 8719013 JUJGHTBFVGLICM-UHFFFAOYSA-N 474.510 3.612 0 40 JHAB COc1ccc(-c2nc(CC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1 8734662 JVPRMZQNLCYNFW-UHFFFAOYSA-N 485.631 3.852 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccc(F)cc3)n1C)O[C@@H](C)C2 8988159 ABOBJZFNZWBWOU-AWEZNQCLSA-N 456.543 3.752 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc2n(-c3cccc(C)c3)c(=O)c3ccccc3n12 9139692 WSTJQZVTDYTPHJ-UHFFFAOYSA-N 499.552 3.859 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2C[C@H](C)O[C@@H](C)C2)cc1 9203187 ZIVCBGYTXRMTJB-IRXDYDNUSA-N 492.644 3.731 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1Cc1ccco1 9223643 QPRPOWWAILZWQH-AREMUKBSSA-N 477.517 3.557 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)c1 9224839 DRPUFOLWAWCWCK-IBGZPJMESA-N 498.630 3.619 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)CC1 9504509 SECNIBRAHIXOJW-UHFFFAOYSA-N 497.642 3.937 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc(-c3ccc(F)cc3)[nH]n2)n1N 9540892 RCXYFEWVPSLUMH-UHFFFAOYSA-N 457.922 3.881 0 40 JHAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)s1 9549988 WKISINKCBNMPQV-DEOSSOPVSA-N 467.547 3.807 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1 9559534 GTNFQDJNGWFCGO-UHFFFAOYSA-N 482.219 3.841 0 40 JHAB Cc1ccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)s2)cc1 9631650 VPNSHIOWTHQPFM-LJQANCHMSA-N 488.660 3.898 0 40 JHAB C[C@H](NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1cc2ccccc2o1 9726281 YAZUKJUZXYJLMA-INIZCTEOSA-N 481.553 3.959 0 40 JHAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9821901 IDADUSOMFLZYRW-QHCPKHFHSA-N 499.633 3.798 0 40 JHAB COc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)C(C)C)cc(OC)c1OC 10546085 VZAIPHJJIBDEAT-SBUREZEXSA-N 494.592 3.749 0 40 JHAB Cc1cccc(C)c1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12486029 VXLKKXDTYPNDPY-GJZUVCINSA-N 489.572 3.696 0 40 JHAB Cc1nc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)nn1-c1ccc(Cl)cc1 12569346 NZRLQQLJCQZIII-UHFFFAOYSA-N 452.971 3.797 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)C(=O)NC1CCCC1)c1ccccc1Cl 12641194 ILXUAFKWPLOAJP-QFIPXVFZSA-N 471.985 3.544 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl 12662112 UBVMGKVHBACUPT-XOBRGWDASA-N 465.289 3.809 0 40 JHAB biogenic O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(CCOc2ccc(Cl)cc2)CC1 12930891 KJXAPWWNJUGBMA-UHFFFAOYSA-N 480.996 3.613 0 40 JHAB COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC 13009335 VIZGILPOTZTQNL-UHFFFAOYSA-N 490.622 3.592 0 40 JHAB COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3C(N)=O)[C@H](c3ccco3)C2)cc1 13109577 ULNNICYQTFPKRE-IBGZPJMESA-N 453.882 3.797 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499190 DKOVTLZEHQNHPR-XMMPIXPASA-N 492.580 3.687 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2cccc(F)c2)c1 13503668 KSLVIBNDJUEOKP-UHFFFAOYSA-N 462.525 3.640 0 40 JHAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14227953 OBZSBVMDMFLFAR-QGZVFWFLSA-N 470.495 3.650 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 14922785 TXQCVRVYKVUEOX-XZOQPEGZSA-N 498.576 3.509 0 40 JHAB COC(=O)c1ccc(CSc2nnc(NC(=O)Cc3cc(OC)ccc3OC)s2)cc1 16097193 OTAXXKFRZRRDSW-UHFFFAOYSA-N 459.549 3.815 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cccc(Cl)c1 16398802 PYMSFJVVTVCMOP-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)cc1 17053520 AOOOUECGPFKAOA-UHFFFAOYSA-N 483.532 3.822 0 40 JHAB CCN(Cc1cccc(F)c1)C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O 19313771 BHJMARPORVCRCN-OAQYLSRUSA-N 452.313 3.948 0 40 JHAB C[C@@H](Sc1ncnc2ccsc12)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 22005483 ILAAUHKAPLKDTM-SNVBAGLBSA-N 457.002 3.714 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 22531524 HCAJZRVYXLZEEA-LSDHHAIUSA-N 454.976 3.779 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2c(Cl)cccc2s1 22998272 SFQODUKDYYEJKB-UHFFFAOYSA-N 494.038 3.722 0 40 JHAB CC[C@@H](C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O 23126933 YBHIBCHKGAHZBF-CYBMUJFWSA-N 455.312 3.995 0 40 JHAB CCN(C(=O)[C@H](C)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C1CCCCC1 23261715 MJRFEQANTBEMHT-SFHVURJKSA-N 468.564 3.831 0 40 JHAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23818194 VLNSBMNFNMGPRN-HNNXBMFYSA-N 455.864 3.926 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)c1 24612402 CMXLXHYPMVYQIE-UHFFFAOYSA-N 495.601 3.699 0 40 JHAB COc1cccc(NCc2nnc(SCc3nc(N)nc(N(C)C)n3)n2C2CCCCC2)c1 25044844 BYBOGMGSPVLDET-UHFFFAOYSA-N 469.619 3.530 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)[C@@H](C)Oc2ccc(OC)cc2)cc1 26770633 HTPCTCUUFGLZRL-QGZVFWFLSA-N 495.528 3.649 0 40 JHAB CCOC(=O)CN(CC(C)C)Cn1nc2n(CCC(C)C)c(=O)c3ccccc3n2c1=S 32916189 UKCTVNPAAPPPIE-UHFFFAOYSA-N 459.616 3.705 0 40 JHAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 35526388 IKFSRSLQOWCGHG-GOSISDBHSA-N 471.604 3.874 0 40 JHAB CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1 57426517 SLDYHLLMFIDUSH-UHFFFAOYSA-N 455.536 3.773 0 40 JHAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 57653608 BYTNJSRBXFOZCB-JTHBVZDNSA-N 476.581 3.987 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2C)cc1 67322763 QHBKKMGEWOTBMP-UHFFFAOYSA-N 462.293 3.571 0 40 JHAB COc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cc5c(cc4nc3Cl)OCO5)C2)c1 95116794 HFKKPCHFZOONCG-GOSISDBHSA-N 459.911 3.736 0 40 JHAB O=C1C(=O)N([C@@H](C(=O)c2ccccc2)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 97955785 VZOMHWBENMOUSC-SIKLNZKXSA-N 472.884 3.701 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c3)CC2=O)c1 100399064 CZOBSWUTGMTUCH-OFHUJUHISA-N 472.541 3.964 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(c2ccc4c(c2)CCC4)C(=O)[C@H]13 100431445 PWAVRZVBAYVJOI-OPXFDBJMSA-N 499.611 3.692 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21 101343456 OIRQYYWGWGDPGU-NWFVXXGESA-N 456.329 3.733 0 40 JHAB CCOc1ccc(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)cc1 102086463 SJQWNFZUAYQVHY-RJQIIPCNSA-N 456.542 3.688 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(N[C@@H]3CC(=O)N(c4c(C)cccc4C)C3=O)c2)cc1 103090458 BGMGJSIMVYNFMU-JOCHJYFZSA-N 479.558 3.857 0 40 JHAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 138984666 QBYOFILWJCQMSR-INIZCTEOSA-N 492.450 3.805 0 40 JHAB C[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222677751 BTOXVIHFLUSLIT-QGZVFWFLSA-N 452.532 3.774 0 40 JHAB CCCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222718456 FTGLAOXDXJHSET-NRFANRHFSA-N 487.666 3.641 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223061257 ZMDPTUQVVRNDKL-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 224052075 UXSAOVDTBLGUGC-SFHVURJKSA-N 450.988 3.553 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224154500 LEXNWOLNQJEJJV-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOCc3ccccc3)Oc3cc(C)ccc32)cc1 224507558 JPJJCYZKNVAKGV-VWLOTQADSA-N 480.586 3.593 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 224655698 JBIGPVMDRKOPSO-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CCCOc1ccccc1CCCNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224676234 XSHFOFIULMAPHT-MRXNPFEDSA-N 454.539 3.657 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 224736055 FEHKVLPJENUTCV-KRWDZBQOSA-N 494.373 3.922 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)c1ccccc1F 225013876 FJDHGTCFVZCKLF-UHFFFAOYSA-N 483.565 3.881 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)cc1I 225022178 WQKKVWNLXSRGOK-UHFFFAOYSA-N 455.248 3.656 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225236833 YVQHVXZNAWJAMB-ROUUACIJSA-N 467.541 3.534 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 225385776 AGBGKLMUZILYFQ-PKTZIBPZSA-N 490.614 3.816 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3ccccc3F)C2)cc1 225520478 XVOHOHPHNUPDBP-GOSISDBHSA-N 450.601 3.584 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1Cl 225522427 YGMPJAXSLDXOIS-INIZCTEOSA-N 464.971 3.865 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225537280 GNZJHZZIWRUIFH-DENIHFKCSA-N 491.629 3.622 0 40 JHAB CS(=O)(=O)N1CC[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)Oc2ccc(Cl)cc21 225746937 WGGCSYKIMPOCES-KRWDZBQOSA-N 462.877 3.592 0 40 JHAB COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1 225989480 ZTFBYHNIZLHIDQ-UHFFFAOYSA-N 459.591 3.649 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)c1 226402900 QGJWVGPSVJDUIC-KSDLHCFASA-N 470.525 3.573 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=S)S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)C1 245241018 WKIZPIAJQZZRHE-JMSVASOKSA-N 488.416 3.919 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257216541 CUYUBDFFOVMLRG-AREMUKBSSA-N 467.541 3.680 0 40 JHAB COC[C@H](C)NC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC(C)C)c2)CCOCC1 257222711 DUKNBSYAJJFDHB-FQEVSTJZSA-N 452.595 3.982 0 40 JHAB CC(=O)N1CCN(C(=O)c2ccccc2CN2CCCC2)C[C@@H](Cc2ccc3ncccc3c2)C1 257232483 GLBHVMZUHUQLLO-DEOSSOPVSA-N 470.617 3.994 0 40 JHAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1 257288484 PUJGUPYKWJDMSO-OAQYLSRUSA-N 463.553 3.529 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCOc4ccccc43)C2)cc1Cl 260743262 OKSHOJSWFFYZMA-INIZCTEOSA-N 464.971 3.565 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)c1 260830683 PYHWOHVAJHGPJY-INIZCTEOSA-N 498.386 3.947 0 40 JHAB Cc1cccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)c1 260910317 XXMHIUJXINCOPR-FQEVSTJZSA-N 486.977 3.800 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)cc1 408671942 YLBGHXXSDKUESZ-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 408703262 QILYIKMYNHTSSC-UHFFFAOYSA-N 459.587 3.517 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)NCCN3CCCC3)cc2Cc2cccc(c2)C1 643579838 FYJKNQVRLYWOAH-UHFFFAOYSA-N 479.665 3.970 0 40 JHAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(O)nn3)CC2)C(=O)N1 643580267 SZYOFRRJPJPTPZ-NRFANRHFSA-N 480.609 3.741 0 40 JHAB Cc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1 2037928477 QHTGGVYYMVQTRX-VWLOTQADSA-N 471.985 3.566 0 40 JHAB COc1cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c(OC)cc1-c1cc(C(=O)O)cc(C(=O)O)c1 2048532728 JJBBURGPYMYVHF-UHFFFAOYSA-N 466.398 3.831 0 40 JHAB C[C@H](NS(C)(=O)=O)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 702150 OWUWXAMHFWZAIO-NSHDSACASA-N 450.351 3.535 0 40 JHAB O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 1787489 LKSPZJDUKLASQJ-UHFFFAOYSA-N 468.815 3.917 0 40 JHAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)NC1CCCC1 3289141 PLKSSJGUICUZMZ-UHFFFAOYSA-N 487.397 3.527 0 40 JHAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(I)cc1 3560140 UUYVUBQEEMDCBZ-QGZVFWFLSA-N 484.359 3.547 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCc2ccccc21 6077605 DZKVYIDFLCJVRW-JOCHJYFZSA-N 458.522 3.541 0 40 JHAB CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nnc12 8604897 MJGXOPXLGZDZIA-UHFFFAOYSA-N 493.011 3.635 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1OCC 8719277 QEXOZODURNOQES-PKOBYXMFSA-N 485.606 3.522 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9011473 BQXNZNFZGWIDEM-UHFFFAOYSA-N 497.301 3.942 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 9208858 FNXHOZWYSVHOGG-UHFFFAOYSA-N 488.592 3.968 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9255154 SWFIZFCOOAACMA-LEWJYISDSA-N 499.658 3.621 0 40 JHAB CCOc1cc(-c2nnc(NC(=O)c3ccc(C(=O)OC)cc3)o2)cc(OCC)c1OCC 9274799 MWIMDZDKPYKEGJ-UHFFFAOYSA-N 455.467 3.972 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cc3ccc(F)cc3)scc12 9381358 WNPXDLIPGOGCBZ-UHFFFAOYSA-N 451.479 3.944 0 40 JHAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9491170 BVNLYLNBBTZAMZ-UHFFFAOYSA-N 482.533 3.859 0 40 JHAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1 9590850 CHAYVPJMVGSGPO-UHFFFAOYSA-N 487.965 3.860 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1-c1ccccc1C(F)(F)F 9712144 QBDZLRRUGQIRJS-UHFFFAOYSA-N 456.424 3.939 0 40 JHAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)o1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9782779 WXXKTPCFZMQNSU-ACJLOTCBSA-N 466.519 3.827 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 9951252 BJNRNMKZQSSFPC-UHFFFAOYSA-N 463.607 3.545 0 40 JHAB Cc1nc(NC(=S)NC(=O)c2cccc(I)c2)ccc1Br 10035171 UNBORXARRGUXFG-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 10291434 LIVNDARSEZXSOM-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1 10812351 ZPPLROTVNNLZBG-UHFFFAOYSA-N 482.953 3.784 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc2c(c1)OCCO2 11520855 CCNFEHJRRZDMAV-OAHLLOKOSA-N 456.495 3.889 0 40 JHAB C[C@H]1Oc2ccccc2N(CCC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)C1=O 11768124 KYWUSYITLPYFTP-QGZVFWFLSA-N 462.575 3.844 0 40 JHAB COc1cc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 12344854 HHWLOCOXDPTKSV-JOCHJYFZSA-N 451.479 3.880 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1cccnc1)c1ccccc1 12492901 ANVWPOYQCXYTGR-RUZDIDTESA-N 494.979 3.991 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 12525919 PGASIGLLKCZZBH-UHFFFAOYSA-N 499.614 3.530 0 40 JHAB Cc1cccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)c1 12647882 KXMZVOVQPOSCJP-UHFFFAOYSA-N 465.575 3.666 0 40 JHAB CC(C)CN1CCO[C@H](CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)C1 12930854 KDFMBSCCHRQMJS-FQEVSTJZSA-N 491.617 3.944 0 40 JHAB O=C([C@@H]1CCCN(c2cnccn2)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13020300 ROELIZIVPOPYDI-JOCHJYFZSA-N 477.559 3.905 0 40 JHAB COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccco1 13031319 HKUPLDXNMIMKRO-SANMLTNESA-N 489.576 3.965 0 40 JHAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c(F)c1 13121032 XUDVCXLDNVEWHB-AREMUKBSSA-N 459.477 3.657 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1 13505703 FEPZKMYTFIHPRL-SQJMNOBHSA-N 482.581 3.509 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c(OC)c1OC 13567357 PNGZVCYLGGTIOQ-HNNXBMFYSA-N 471.510 3.701 0 40 JHAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)c1 13567476 KWELQZFBJSSUIG-GOSISDBHSA-N 451.548 3.872 0 40 JHAB CC1CCN(CCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 13675266 AWKUPEOXAJMMPN-UHFFFAOYSA-N 464.459 3.778 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCN2CCCCC2)cc1)c1cccc(Cl)c1 13681587 UXWQMMLRNFMWPK-UHFFFAOYSA-N 450.004 3.522 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc(OC)c1OC 13944337 HIUBWZFXDYHREL-CYBMUJFWSA-N 488.953 3.990 0 40 JHAB Cc1c(O)ccc2c(COC(=O)[C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)cc(=O)oc12 13988536 IIBJENGXRYANPH-ZDUSSCGKSA-N 461.392 3.922 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C(C)C)cc(C(C)C)c1O)n2C 14077678 RBECNGHNAFSTCT-UHFFFAOYSA-N 456.543 3.533 0 40 JHAB COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CCN(Cc2ccc(C)c(C)c2)C3)c1 14750350 OLNVSYZSZXRLCF-DEOSSOPVSA-N 488.632 3.712 0 40 JHAB CC(C)CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2nccnc2c1=O 15941945 KIGFJUJYZUHPKN-UHFFFAOYSA-N 451.474 3.982 0 40 JHAB CSc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16742477 DQBJMRKFJHUDIV-QFIPXVFZSA-N 468.550 3.922 0 40 JHAB C[C@@H]1Oc2ccccc2C=C1/C=c1/sc2nc(-c3ccc(Br)cc3)nn2c1=O 16779294 UWKHQRIMPGZTBX-HWQJWEFDSA-N 452.333 3.944 0 40 JHAB CCNc1nn(CC(=O)Nc2ccc(C)c(C)c2)c(N)c1-c1nc(-c2ccc(OC)cc2)no1 16844653 VYJHQYLERAFCAR-UHFFFAOYSA-N 461.526 3.878 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1 19817670 CYOHBVPWLFZYRB-QFIPXVFZSA-N 469.501 3.725 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19826019 UBBUULGYIRFYFI-SANMLTNESA-N 499.619 3.858 0 40 JHAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1 20011962 IPSSLDTUYFAFMH-UHFFFAOYSA-N 452.941 3.601 0 40 JHAB COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 20109188 JJCDIUQTKKCTER-UHFFFAOYSA-N 478.593 3.910 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC[C@H]3c3cccs3)nnc12 21847917 URSXZPDYUDCYQJ-KRWDZBQOSA-N 453.593 3.972 0 40 JHAB CNC(=O)[C@@H]1CN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)c2ccccc2O1 23174901 FMMKGNFZLGBUQR-SFHVURJKSA-N 472.364 3.655 0 40 JHAB O=C(NCCN1CCN(c2ccccc2)CC1)c1cc(Br)c(Br)s1 23193831 XCUTXLSYILHIAW-UHFFFAOYSA-N 473.234 3.825 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607295 PKXJWVRBSRVFEC-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C1=O)OCO2 25637932 TVFXSFJBXJQLLX-NDEPHWFRSA-N 499.523 3.669 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N1CCN(C[C@@H]2CCCO2)CC1 32987891 XHCIKQKORDFTFQ-IBDYFIJFSA-N 463.409 3.883 0 40 JHAB COc1ccccc1-c1noc(Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3ccccc32)n1 38487310 HDCDILSAXGBHCY-UHFFFAOYSA-N 454.486 3.876 0 40 JHAB CCN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1 39985185 LUBWWOUOEAQJMB-UHFFFAOYSA-N 476.190 3.861 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)[C@H]3COc4ccccc4C3)c2)cc1 40009652 GQHAWICXQPJQJF-GOSISDBHSA-N 452.532 3.994 0 40 JHAB O=C(Cc1ccc(-c2nn3c(CC(=O)N4CCCCC4)nnc3s2)cc1Cl)N1CCCCC1 41126976 QWCIXUVVVSKQHX-UHFFFAOYSA-N 487.029 3.616 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1C(=O)N1CCCC1 44872621 VALJIDBFBPOLGA-UHFFFAOYSA-N 473.664 3.719 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)CC1 57487463 NUHGFLKPQPGXOR-UHFFFAOYSA-N 471.604 3.649 0 40 JHAB CS(=O)(=O)Nc1ccc(CNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 62566533 IDBMQYBOIINFTB-QFIPXVFZSA-N 485.993 3.889 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N5CCCc6ccccc65)c(=O)n4ccn3n2)cc1 67290620 KWJHDIXDWIWVMT-UHFFFAOYSA-N 496.571 3.969 0 40 JHAB Cc1cccc(Cl)c1NC(=O)COC(=O)COc1ccc(I)cc1 72331031 PXWPCBLDOSPXGE-UHFFFAOYSA-N 459.667 3.814 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)CC1 96585723 MVCFQSUTVAJPAO-OQKWZONESA-N 477.586 3.700 0 40 JHAB COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101220235 RHPRQVORZDVIRZ-VXNXHJTFSA-N 478.476 3.903 0 40 JHAB NC(=O)C12C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C(Cl)([C@@]14Cl)[C@]2(Cl)[C@@]53Cl 104078555 KDUMEQLISJEPQA-RWGXGSSLSA-N 471.209 3.543 0 40 JHAB O=C(CSc1nnc(-c2cc(Br)ccc2O)[nH]1)Nc1ccccc1N1CCOCC1 105942628 RTBJQDUPXXUMKB-UHFFFAOYSA-N 490.383 3.507 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 139010296 MDFCLRFSXXSFGP-UHFFFAOYSA-N 452.294 3.852 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 148304948 CWKXXIISPXMQOH-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)C1 165070059 YFEOXQNUIBJMAC-CQSZACIVSA-N 464.349 3.890 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCc3cc(Br)ccc32)CC1 222619705 UQXFJEDHTYHPEF-UHFFFAOYSA-N 497.386 3.587 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 222715691 DLKFKSWSJZMHMJ-UHFFFAOYSA-N 486.521 3.750 0 40 JHAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222777434 MMKNASDMGVFBJU-SFHVURJKSA-N 494.057 3.601 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 223294493 XRCNUBDFUZIKNM-UHFFFAOYSA-N 480.999 3.689 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 223300240 VTYOFSJMRCWDOT-NRFANRHFSA-N 462.568 3.835 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223666751 CTXWRNRLLQHFOF-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 223904380 BKHNROIITVLIFS-UHFFFAOYSA-N 486.565 3.787 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)s1)c1ccccc1 223975103 BNCXQLGGJNOPMT-UHFFFAOYSA-N 490.617 3.735 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224509999 NNYCGTPHVJZFFB-DEOSSOPVSA-N 457.640 3.760 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224621810 XAWOFFFMQIOILI-XMMPIXPASA-N 487.666 3.504 0 40 JHAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(SC)c(NC(C)=O)c3)s2)cc1 224843788 KCDLPEFEYYFODL-UHFFFAOYSA-N 450.567 3.695 0 40 JHAB CCOC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245229987 JIXWTDPBVVIZQY-ISJRUSPKSA-N 458.605 3.562 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)C3CC3)C2)cc(C)c1Cl 585286763 INIOPMIIHHEKMR-RUZDIDTESA-N 463.018 3.728 0 40 JHAB CCN1CCC[C@H]1CNC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 643573132 MJRMZAYLAOPACV-DEOSSOPVSA-N 492.664 3.582 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1 976882 FRWMCYGVUAUXDP-UHFFFAOYSA-N 498.572 3.709 0 40 JHAB C[C@@](O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1Cl 1388657 ZMWOWJYCJFEXHO-MRXNPFEDSA-N 467.168 3.919 0 40 JHAB COc1cc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)cs2)c(C(=O)O)cc1OC 2184336 RBYXQMWFNALFIN-UHFFFAOYSA-N 476.532 3.541 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1Oc1ccccc1 2619367 SQSNRESQNKVKPI-UHFFFAOYSA-N 458.561 3.743 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3)ccc2F)cc1OC 3022355 RLAIBIKVLNWRLO-UHFFFAOYSA-N 472.538 3.925 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCCCC2)c1 3313907 JTJSLXNJYPEYMH-SFHVURJKSA-N 470.591 3.822 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1C 3391102 UQKYEXSYKUCXLF-UHFFFAOYSA-N 494.569 3.621 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(C3CCCCC3)n2N)sc2c1CCCC2 3431758 FYXZTWWCLBZLJM-UHFFFAOYSA-N 463.629 3.887 0 40 JHAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 4400507 UMHHZEUNINSSFR-XMMPIXPASA-N 475.501 3.590 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1C 6442022 BRPQJTGNUPAYGX-SMTRDTIPSA-N 470.577 3.851 0 40 JHAB Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccc(C(C)C)cc4)s3)CC2)cc1 8587957 ZCMIMVYUANDWIA-UHFFFAOYSA-N 485.635 3.733 0 40 JHAB COc1cc(C(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)sc3n2)cc(OC)c1OC 8603786 UZBHKBSJFTYQNA-UHFFFAOYSA-N 481.530 3.922 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 8968242 ZDFDDVJTHKMLEW-IBGZPJMESA-N 469.581 3.698 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)ccc21 9126990 SLAHFPWWTYIHBB-UHFFFAOYSA-N 480.571 3.824 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1 9207002 SVDMWGFVYPTWKW-UHFFFAOYSA-N 473.938 3.841 0 40 JHAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 9262113 QMPZYXWPAJGJGI-UHFFFAOYSA-N 453.568 3.661 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCC1 9263733 FCGNXDQQJBIRJG-UHFFFAOYSA-N 456.399 3.686 0 40 JHAB C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 9265244 UEPAIQACTKIMIQ-KRWDZBQOSA-N 453.568 3.523 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9289803 YWNXWPRKBVHQIP-CYBMUJFWSA-N 487.969 3.729 0 40 JHAB CC(C)Oc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1 9353741 CFNNVLGMYNIWNT-QCBOUXAHSA-N 455.477 3.839 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cccc(OC)c3OC)scc12 9381312 OJLFAWBCGQVKOQ-UHFFFAOYSA-N 479.514 3.893 0 40 JHAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cc(C)ccc1C 9390735 RTXDAWUAQZELNR-QGZVFWFLSA-N 468.579 3.866 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1)c1ccc[nH]1 9633875 YVOUMMQUSHLBEL-UHFFFAOYSA-N 469.338 3.679 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O 9711874 LLHISSRIYDUUOZ-UHFFFAOYSA-N 473.961 3.772 0 40 JHAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cccc(C)c4C)c(C)n3n2)cc1 9808959 LPRGRDOKFHXIFZ-UHFFFAOYSA-N 463.563 3.689 0 40 JHAB COc1ccc(Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3cc(OC)c(OC)cc32)cc1 9859021 KELRLKDDYTWMDB-UHFFFAOYSA-N 495.553 3.917 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC3(c4ccccc4)CC3)cc2)cc1 9943650 OZWWIKSJHKTXLC-UHFFFAOYSA-N 477.586 3.585 0 40 JHAB CCc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 10111200 FDCATGULEUHAQI-UHFFFAOYSA-N 457.640 3.827 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 10296052 COANVINYBYKBQR-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 10766747 TXSKVPQFDRQVAL-UHFFFAOYSA-N 463.513 3.559 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 11371292 UKTCSCLQYOCTCK-LBPRGKRZSA-N 481.730 3.646 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1 12482443 QVDSNQRWPMLEDG-NBGIEHNGSA-N 489.601 3.871 0 40 JHAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCC(C)CC3)n2Cc2ccco2)n1 12494373 AYLAPMBZJLBOAQ-UHFFFAOYSA-N 472.640 3.969 0 40 JHAB Cc1cc(NC(=O)CNc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)ccc1Br 12550222 BYXSRUIASXJYRQ-HOTGVXAUSA-N 496.427 3.606 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)NC(=O)N[C@H]1c1ccc(Cl)cc1 12689864 FRLSPFVXNYUPGC-FQEVSTJZSA-N 473.913 3.516 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nnnn2-c2cccc(Cl)c2)sc2c1CCCC2 12812840 UTTRFRFFXKQXDE-UHFFFAOYSA-N 463.972 3.773 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1)C(=O)O 12896582 BCONSNMHVHWOBN-KVFOXVCZSA-N 486.565 3.877 0 40 JHAB biogenic COc1ccc(NC(=O)CN2CCc3sccc3[C@H]2C2CC2)cc1S(=O)(=O)N1CCCCC1 12930533 DOWACEAJJVDRHG-XMMPIXPASA-N 489.663 3.879 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12944351 GHLKRYOGJIXKFN-GOSISDBHSA-N 450.626 3.640 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)o1 13109024 BSLVRHDTKOGDKN-UHFFFAOYSA-N 476.938 3.882 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13150828 RYWLTPKOZGSZES-QFIPXVFZSA-N 453.470 3.575 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13494584 KGCNDJPCFAZDNS-IBGZPJMESA-N 452.559 3.894 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 13612878 FZDUVLZQNROZLZ-SFHVURJKSA-N 464.543 3.631 0 40 JHAB CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 14029864 ZGUYOOZPVNOVQY-UHFFFAOYSA-N 486.550 3.726 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 14157991 BYUBOQDJGHZZNH-UHFFFAOYSA-N 475.792 3.536 0 40 JHAB Cc1c(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c2ccccc2n1C 15019777 MVBGOGCBCGPCMQ-UHFFFAOYSA-N 483.619 3.556 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 15880081 OHKSYEYKIBCUJX-HMAPJEAMSA-N 485.496 3.804 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(-c3ccc(F)cc3)nc3sccn23)cc1 18705801 PHUVWIXEMZAJOB-UHFFFAOYSA-N 458.540 3.770 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1 20010054 ORHVCBUJTZUWJS-HXUWFJFHSA-N 476.957 3.694 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 20024034 SEWDJYBOJPYHOL-LJQANCHMSA-N 482.602 3.992 0 40 JHAB CCOc1ccccc1N(CC(=O)N(C)Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20041201 LODNMYOTBTXKJO-UHFFFAOYSA-N 498.601 3.956 0 40 JHAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 20612316 APFKHXCMEWDFGX-SPHNKFIWSA-N 452.595 3.847 0 40 JHAB biogenic COc1cccc(NC(=O)CN(C)CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 20688126 SLSFOPSUTRIWHC-UHFFFAOYSA-N 481.574 3.632 0 40 JHAB C[C@H]1Sc2ccc(C(=O)OCc3nnc(-c4ccc(Br)o4)o3)cc2NC1=O 21231011 WNYRSZVYLRVQNC-MRVPVSSYSA-N 450.270 3.882 0 40 JHAB COc1ccccc1[C@H](CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(C)C 21333687 ZMPWEXARECRAKV-DTKKNGCVSA-N 485.650 3.692 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc(C)c(C)n2C[C@H]2CCCO2)c1 21568223 FSDYDBDPZCFYNE-LJQANCHMSA-N 494.683 3.749 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 22431160 FREDBDQGHNIZKG-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB Cc1cc(O)c([C@@H](c2ccccn2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 22698297 BHKNPXYWSASGLU-AREMUKBSSA-N 474.536 3.949 0 40 JHAB O=C(NC[C@H](c1cccc2ccccc12)N1CCOCC1)C(=O)Nc1ccc(F)c(Cl)c1 23107652 KBOFWWXTTDGKJY-JOCHJYFZSA-N 455.917 3.761 0 40 JHAB O=C(N[C@@H](CC(=O)N1CCN(CCOc2ccccc2)CC1)c1ccccc1)c1ccccc1 23787362 CGZMCPRPBNWWGK-SANMLTNESA-N 457.574 3.771 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1C 25637632 YPEOQUHDGNXWDM-NDEPHWFRSA-N 485.540 3.899 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 27238271 UDZGORKAIDFIFP-MRXNPFEDSA-N 463.987 3.518 0 40 JHAB C[C@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1C(=O)c1ccccc1 28207073 PMMVTVWDQJQVIN-IBGZPJMESA-N 479.577 3.928 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc(CN2CCOCC2)cc1 32819199 KZWUHSHPBDAPCJ-JOCHJYFZSA-N 478.420 3.896 0 40 JHAB COc1ccc(OCC(=O)Nc2cccc(OCc3cc(=O)n4cc(Cl)ccc4n3)c2)cc1 33268653 VWRAXWCEPPJFGR-UHFFFAOYSA-N 465.893 3.953 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)c2[nH]c3ccccc3c2NC(=O)c2ccc(Cl)cc2)cc1 33287814 RQKUXZGFKSQSHA-UHFFFAOYSA-N 496.976 3.694 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NC3CCCCC3)n2)cc1 35682994 VTQGPPJQKQKJFU-IBGZPJMESA-N 482.606 3.837 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)CC1 36386082 ALEHDEUYPDCSEL-UHFFFAOYSA-N 491.661 3.801 0 40 JHAB Cc1sc2ncnc(SCCC(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)c2c1C 40149048 VWINPAPZFWYKIY-UHFFFAOYSA-N 484.647 3.906 0 40 JHAB Cc1sc(-c2ccco2)nc1C(=O)N1CCC[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 40157088 WVBKADHWMUCVFD-QGZVFWFLSA-N 488.610 3.643 0 40 JHAB O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1ccc2c(c1)CCC2 45922701 KUGBCCVESCRVFW-UHFFFAOYSA-N 465.966 3.964 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nc3[nH]ncc3c2=O)cc1 51316518 RHVONHBJJRTTIY-UHFFFAOYSA-N 485.953 3.900 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)ccc3OC)o2)c(OC)c1 51317333 FWFBGINDXNVXKU-UHFFFAOYSA-N 479.938 3.863 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21 57426982 KUCATYYNAZUHSP-UHFFFAOYSA-N 461.587 3.939 0 40 JHAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)N1CCN(c2ncccn2)CC1 58170299 IBLJKZBHPWXXHT-UTKZUKDTSA-N 464.957 3.611 0 40 JHAB CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 58170514 NWLBFWVOYVQWSD-UHFFFAOYSA-N 470.595 3.592 0 40 JHAB CCOc1cc(C(=O)N(CC(=O)OC)Cc2cc(OC)cc(OC)c2)cc(OCC)c1OCC 60034056 ZCUWOAKIPORVSD-UHFFFAOYSA-N 475.538 3.715 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1OC 64985852 YCFLZDCRUNTKDQ-XMMPIXPASA-N 482.558 3.916 0 40 JHAB COc1cccc([C@H](C)NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1 67317672 GKHLSJABLHCILU-INIZCTEOSA-N 492.498 3.545 0 40 JHAB Cc1ccc2c(c1)CCCN2CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O 97993264 VFHVAZLUMVCCKJ-KGENOOAVSA-N 453.539 3.739 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1CC 101164178 YLFBXHXHEDGYMB-UHFFFAOYSA-N 453.568 3.530 0 40 JHAB COc1ccccc1NC1=C(C(N)=O)C(=N)[C@H](C(=O)Nc2cccc(Cl)c2Cl)S1 101740697 KTGQXHGUDQLWQK-MRXNPFEDSA-N 451.335 3.885 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(OC)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1 102690935 HWKMXZMWBMXBMP-QWFCFKBJSA-N 498.582 3.648 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222474187 JZWPHRFUAQBBHF-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB COC(=O)c1cn(C(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c2ccccc12 222622405 JYNNASDRXIWONS-OAQYLSRUSA-N 470.547 3.593 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1 223299076 GGSGCFZMEJZZOK-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 223468099 UOAIYTWQYNDFIB-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223911021 FCPRCVBAVHANBP-HNNXBMFYSA-N 490.387 3.923 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224210402 YZSWSBAGPMSWMD-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 224986158 GMZKALICBQDZSD-QFIPXVFZSA-N 499.677 3.670 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225222039 SSSUEVSNHBOFMU-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(OC)c(C)c1 225503566 MQTRZKZWUWGEDJ-QFIPXVFZSA-N 460.596 3.680 0 40 JHAB COc1cccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 225503749 PENGKLWVHQVTTM-SFHVURJKSA-N 484.574 3.785 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21 225667925 FDSWWGZNOSGEKP-RTWAWAEBSA-N 460.596 3.967 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 225965195 FHNFCXVCXUPCOI-UHFFFAOYSA-N 460.987 3.906 0 40 JHAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccc(F)c(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257245090 IOBDFRBOOAPOIC-LWSSLDFYSA-N 489.563 3.561 0 40 JHAB CN(C)c1cc([C@H]2CCCN(C(=O)C3(C)CCN(C(=O)Cc4cccc(F)c4)CC3)C2)ccn1 257322075 WEMKRDPSDHPRQA-QFIPXVFZSA-N 466.601 3.864 0 40 JHAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)c2cccc(-n3cnnc3)c2)c1 257339366 ZBJOYLQEPBWAQB-QHCPKHFHSA-N 469.549 3.776 0 40 JHAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408658049 UQOATKGXQWORKR-IWMITWMQSA-N 466.921 3.928 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)c3)C(=O)[C@@H]12 408662048 MURUIOVXBLDRSV-DAQNBYSMSA-N 458.514 3.801 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(I)cc1)c1ccc(F)cc1 408703347 PWOMJEMSNIKKSN-UHFFFAOYSA-N 476.311 3.615 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N1 409031721 KMUDIUACHIBBBF-LVSKKATPSA-N 483.387 3.561 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)O 409175939 FEZGDWQRZCBYHY-RGVLZGJSSA-N 484.530 3.841 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)NCc1ccc(F)cc1)CC2 1549174838 SFQUDCYEQCZTTP-HSZRJFAPSA-N 480.584 3.606 0 40 JHAB COc1cc(OC)c(C(C)=O)c(OC(=O)c2ccc(OC)c(I)c2)c1 643192 YCAHNBZQJQRSFJ-UHFFFAOYSA-N 456.232 3.739 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc1 902709 KLCLCBAROQADIU-UHFFFAOYSA-N 472.592 3.950 0 40 JHAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@H]2CCCO2)cc1 933326 ZIFSIOQTUYSYRK-JOCHJYFZSA-N 492.663 3.668 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)c1 1346627 OQYZYRLOBIOYPQ-UHFFFAOYSA-N 463.519 3.732 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)c(=O)[nH]c2c1 1372927 GGIUTOKTWHISGV-JOCHJYFZSA-N 476.556 3.500 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)cc1F 1376191 AJRCMYKEPASONI-SANMLTNESA-N 498.518 3.958 0 40 JHAB O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(c2ccccn2)CC1 2780406 ZNOQLPSWEZABOQ-UHFFFAOYSA-N 452.440 3.830 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)c2)cc1 3318984 WJLRMAAWRFUZCL-UHFFFAOYSA-N 481.526 3.631 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C 3332318 PVVCAYIFEZAVPB-UHFFFAOYSA-N 474.469 3.649 0 40 JHAB O=C(COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc(OC(F)(F)F)cc1 3364656 FGSYWQUZGNCSFD-UWJYYQICSA-N 498.454 3.797 0 40 JHAB CC(=O)N1CCC(C(=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 3840016 LTRNBMOWXDNZKR-UOMQWVFZSA-N 459.612 3.594 0 40 JHAB biogenic,in-vitro CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F 4400477 GQCCJCUZPUYCBX-QFIPXVFZSA-N 494.502 3.901 0 40 JHAB CCOCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6195274 HLHHFMRKEHTGLN-UHFFFAOYSA-N 495.645 3.954 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 6462138 QOTLGINDTGGZMS-LJQANCHMSA-N 483.594 3.727 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 8298995 UIIZBGWOWIIPEG-KWOQKUFVSA-N 477.634 3.606 0 40 JHAB biogenic,in-vitro Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1Br 8399932 GICMNAWQAPZLBY-UHFFFAOYSA-N 467.385 3.950 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 8710887 GIZDYFBMMOWART-UHFFFAOYSA-N 486.638 3.937 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 8718903 VCSDMUDQHKMZIY-DEOSSOPVSA-N 466.925 3.963 0 40 JHAB Cc1nc(-c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2)cs1 8728337 IJITUBOJXZZZSD-IBGZPJMESA-N 457.577 3.828 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3Br)C2=O)cc1 8749789 QWQGDZIEUGTIQO-QFIPXVFZSA-N 474.355 3.648 0 40 JHAB Cc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N23)cc1 8791488 UZXIVGQOVWQSSO-STNVRERYSA-N 492.579 3.767 0 40 JHAB biogenic C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(F)cc1 8824771 LIDQSUHSFGGXRL-OAHLLOKOSA-N 452.482 3.789 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccco1 8831704 KSKLGTSYMPJWCA-UHFFFAOYSA-N 458.927 3.615 0 40 JHAB Cc1ccc(C(C)C)c(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2N)c1 8862438 NHLQGOUBJFIJKP-HNNXBMFYSA-N 469.567 3.851 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N(c1ccccc1)C1CCCCC1 8945501 WDHBFADUTRXBED-HSZRJFAPSA-N 472.655 3.657 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccccc3C=C[C@H]21 9086482 AFYKJFMDEURNDX-DFXJHMEVSA-N 450.494 3.968 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C)cc(N)n2)cc1OC 9118070 IUKQOTUIXJGFDE-INIZCTEOSA-N 469.592 3.916 0 40 JHAB Cc1cc2occ(CC(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2cc1C 9124955 JRRQTOCWGPYNNR-SFHVURJKSA-N 461.518 3.960 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(F)cc2)cc1Br 9237774 IEZJALRVJYEUOE-IAGOWNOFSA-N 478.347 3.895 0 40 JHAB CCc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9463062 ZHQCVDLFFIXALY-LJQANCHMSA-N 466.397 3.606 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(-c3cccs3)oc2=O)cc1 9477528 OHSYBPQFLOJKPL-HXUWFJFHSA-N 460.515 3.951 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3cccc(S(=O)(=O)N(C)C)c3)C2=O)cc1C 9549040 HWDITANEACHDFU-SANMLTNESA-N 477.586 3.549 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3cc(F)ccc3c2=O)cc1OC 9578003 KXUJGFMBZJYLIZ-HXUWFJFHSA-N 492.532 3.992 0 40 JHAB CCc1ccc([C@@H](NC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)c2cccs2)cc1 9584790 GPXZWMDSTWERCG-JOCHJYFZSA-N 454.548 3.711 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1 9603277 NGXOWXAXAAFZPL-UHFFFAOYSA-N 459.433 3.685 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccccc1C(=O)NC1CC1 9712025 FUIPFJVTSIMBOH-LJQANCHMSA-N 495.580 3.886 0 40 JHAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 9796050 UJRHXJAMEAZPIN-UHFFFAOYSA-N 471.970 3.671 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 9817376 QDUUWTVJKLHZIT-UHFFFAOYSA-N 454.479 3.701 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(OC)cc2)c1 9907864 AHCIHBVBZPEYMR-UHFFFAOYSA-N 473.529 3.697 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1 9926952 KHTSJEGUGJOSQA-YZGWKJHDSA-N 473.932 3.768 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc3c(s2)CCCCCC3)CC1 10094565 WHYWSWABTSVRHC-UHFFFAOYSA-N 451.614 3.549 0 40 JHAB Cc1ccc(C)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 10166334 TWBQNSOXBCUTMS-UHFFFAOYSA-N 461.584 3.565 0 40 JHAB O=C(CNc1cc(Cl)ccc1N1CCCC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 11620723 PJCXHRSJVMMWBH-UHFFFAOYSA-N 463.003 3.775 0 40 JHAB C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)C1=O 11768130 KYWUSYITLPYFTP-KRWDZBQOSA-N 462.575 3.844 0 40 JHAB Cc1sc(-c2ccc(Cl)cc2)nc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 11865743 RTXSYTVLXOSNFD-HXUWFJFHSA-N 483.977 3.896 0 40 JHAB O=C(Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)CCCC3)Nc1ccccc1 12389558 UQTIYWLCBVWCST-UHFFFAOYSA-N 456.531 3.685 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 12548320 ZEKHUUUOENNUFJ-IBGZPJMESA-N 477.571 3.615 0 40 JHAB CN1CCN(c2ccc(Br)cc2NS(=O)(=O)c2ccccc2Br)CC1 12584812 ZCIQTTVYYYJXPU-UHFFFAOYSA-N 489.233 3.764 0 40 JHAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1 12638264 SAKAVQGLIIRCFH-UHFFFAOYSA-N 490.486 3.718 0 40 JHAB COc1ccc(CCNC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1OC 12686786 JQTPPGBGDHBUCH-UHFFFAOYSA-N 485.540 3.858 0 40 JHAB CC(C)[C@H](NC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 12772680 DLDXBKHXYLVFJC-QFIPXVFZSA-N 487.603 3.623 0 40 JHAB COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(C(=O)OC)c1 12811123 HIXFTFVONUBJSS-KOQPJMIYSA-N 470.566 3.556 0 40 JHAB O=C(COc1ccc(Br)cc1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 12853958 XFQFNUFRZFISAR-UHFFFAOYSA-N 459.296 3.685 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1 12878946 LIBKAAUFVAWGCO-UHFFFAOYSA-N 450.988 3.775 0 40 JHAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(Br)cc1Br 12990193 QATNDTBWAXPPIQ-UHFFFAOYSA-N 458.150 3.860 0 40 JHAB CC(C)c1ccc([C@@H](O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13014382 AORKKJAMUCZYKE-NRFANRHFSA-N 456.530 3.869 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN(C)S(=O)(=O)c1cccs1 13108023 ISHAPKZRMLPJPV-UHFFFAOYSA-N 468.988 3.509 0 40 JHAB CNC(=O)[C@H]1CN(C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c2ccccc2O1 13164103 KTCKUSWBPIXVGI-LJQANCHMSA-N 450.495 3.688 0 40 JHAB CCc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)nc2s1 13368150 IOLYDCZKLUZGTB-UHFFFAOYSA-N 464.547 3.927 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500546 PVUZJKLNRRZPLP-HSZRJFAPSA-N 452.603 3.910 0 40 JHAB CCc1cc2cc3c(cc2nc1SCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3 13503595 JTGNEJSGSJJUEU-UHFFFAOYSA-N 454.548 3.994 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504811 BYNBMKISAIQGBG-VWLOTQADSA-N 476.531 3.920 0 40 JHAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 13506547 WFPGZMNETHBNMA-QFIPXVFZSA-N 492.041 3.797 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)cc1 13507083 SUHYNOHEXIKATA-RUZDIDTESA-N 493.535 3.990 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(OCC(N)=O)cc1)N(Cc1cccs1)C(=O)c1ccco1 13512988 PGGABGFYHAJLDC-OAQYLSRUSA-N 469.563 3.504 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(CC(=O)Nc2ccc3c(c2)OCCO3)C1 13565162 LBYSTNGWMSETBY-IBGZPJMESA-N 479.606 3.697 0 40 JHAB CC[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712821 ABLQAXZXKYYUCS-OXHGWOFKSA-N 476.042 3.742 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 14008918 ARJUNEMALNMZPJ-LBPRGKRZSA-N 458.321 3.620 0 40 JHAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 14384248 GZCBJSZDVZECPU-IRXDYDNUSA-N 480.590 3.547 0 40 JHAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 14399694 YTENBCHIBIRWBQ-MRXNPFEDSA-N 486.546 3.919 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(C3CC3)CC2)c1 14528352 AUNPRTIGFJHEET-UHFFFAOYSA-N 462.015 3.517 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)ccc2C)cc1 15509809 ICPAJDWSFONRJW-UHFFFAOYSA-N 492.557 3.612 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@@H]1CCCN12 15990377 FHIXKGYRGKAFAC-CMCWBKRRSA-N 469.463 3.551 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16000133 CORTVJDNQYEVRF-DDOIHHOZSA-N 474.319 3.872 0 40 JHAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 17889296 GQGNBPNPISRPSX-XSDIEEQYSA-N 498.322 3.516 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C2C(=O)Oc3c(Br)cc(Br)cc3[C@@H]12 19690607 FWEOGHFKEYEQIT-AWEZNQCLSA-N 457.118 3.929 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19868946 YXBBCCPSKXVIHW-INIZCTEOSA-N 487.569 3.516 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1C 20008883 JDGOIVJKPRBJCD-NRFANRHFSA-N 454.548 3.541 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20023626 FUPNSKZFFZLGMC-OAHLLOKOSA-N 453.402 3.946 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 20025143 MFMNZUHNYFMFFG-GOSISDBHSA-N 468.575 3.716 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 20455817 FXXNCBGGLLEUNB-UHFFFAOYSA-N 478.876 3.940 0 40 JHAB O=c1c(-c2ccccc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(CCN1CCOCC1)C3 20650884 WURVLNRHURJXIY-UHFFFAOYSA-N 460.452 3.963 0 40 JHAB biogenic O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 21786255 WWBUKOQKNWCWGH-GOSISDBHSA-N 488.949 3.596 0 40 JHAB CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(I)cc1 22257659 PIWYLAUNTUWQNJ-UHFFFAOYSA-N 463.275 3.769 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)CC2)cc1OC 22539805 RBJRCMHBQQPIRM-LJQANCHMSA-N 474.623 3.907 0 40 JHAB O=C(CN1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1)Nc1cccc(F)c1 22792276 XTJQYHGVZYCIQN-UHFFFAOYSA-N 462.525 3.813 0 40 JHAB O[C@H](COc1ccc(Br)cc1Br)CN1CCN(Cc2ccccc2)CC1 22836306 GHRVFJFVENJZOZ-SFHVURJKSA-N 484.232 3.769 0 40 JHAB CCNC(=O)COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)cc1 23136327 SDSDBELYXXUBPS-UHFFFAOYSA-N 481.574 3.871 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1nnc(-c2ccccc2Br)o1 24141488 LAQMCVGLGYQBBI-UHFFFAOYSA-N 495.424 3.818 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2cccs2)N(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 24601923 YLELPKNCEJLKSB-FQEVSTJZSA-N 487.647 3.610 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)c1 24612133 FPQUTMJAGFUVKF-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB O=C(N[C@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 24646938 DCORJFQZUZZXNO-SFHVURJKSA-N 468.497 3.746 0 40 JHAB CCCn1c(C)cc(-c2csc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)n2)c1C 24978677 HGRXJBQUHJDPKF-FQEVSTJZSA-N 468.558 3.836 0 40 JHAB COc1ccc(-c2noc(CCC(=O)NC[C@@H](c3ccccc3Cl)N(C)C)n2)cc1OC 24989002 HURYODVXXIMVFO-SFHVURJKSA-N 458.946 3.759 0 40 JHAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 32740722 DNCHODYCSVONRF-KRWDZBQOSA-N 450.969 3.815 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1Cl 32925005 ZWGUCMGDFBRXQW-STQMWFEESA-N 480.348 3.507 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 33620996 ARHCYLCSIHQTLU-UHFFFAOYSA-N 482.368 3.964 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 35844156 RZMCTNYJWIFFMY-QYOOZWMWSA-N 493.519 3.565 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 38757253 ZOZZPGXUJZUXHA-CQSZACIVSA-N 481.405 3.958 0 40 JHAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)o2)cc1 40080441 BOVLEBFMZCSIPY-UHFFFAOYSA-N 467.485 3.855 0 40 JHAB O=C(NCCCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 44839161 HEBFHZICNAFQEA-UHFFFAOYSA-N 452.979 3.770 0 40 JHAB CC[C@@H](NC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)c1ccccc1OC 48301933 TXPOMYXGWJLNII-BVAGGSTKSA-N 471.557 3.776 0 40 JHAB CCOC(=O)c1oc2nc(C)c3c(c2c1NC(=O)CN1CCN(c2ccccc2)CC1)CCCC3 57135252 SYOPSTHAFACMDK-UHFFFAOYSA-N 476.577 3.952 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 57403328 XGHJZGCWFDBLKR-UHFFFAOYSA-N 470.513 3.779 0 40 JHAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)ccc1F 57494256 FCZRKGRWJHEPAC-UHFFFAOYSA-N 457.914 3.631 0 40 JHAB O=C(CSCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1)Nc1ccccc1 59459229 PCDUHHAQUDQLQL-UHFFFAOYSA-N 486.644 3.977 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccc(OC)cc3)c(=O)c21 64817237 UJTZOTAPUIWQNY-UHFFFAOYSA-N 499.543 3.987 0 40 JHAB COc1cc(C(=O)Nc2ccc3nc(CN4CCOCC4)[nH]c3c2)ccc1OCc1cscn1 69926055 RBIHOGNYCGBUGY-UHFFFAOYSA-N 479.562 3.692 0 40 JHAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(Sc3nncs3)cc1)C2=O 78535287 MTXRSNICOUTNCX-YEJXKQKISA-N 459.597 3.765 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 89406994 CEKYTRGOAFIOBD-UHFFFAOYSA-N 499.552 3.610 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCN1Cc1nc(CNC(=O)c2ccccc2)no1 89662022 SGVOPOIASKVKJJ-UXHICEINSA-N 469.586 3.754 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 101164577 IHZBQHNIMLTTDU-INIZCTEOSA-N 453.568 3.837 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222520777 AXTCSGJIQMEKDG-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1c2ccccc2C[C@H]1C 222775346 AMVCQVRQVFZCMF-LJQANCHMSA-N 450.560 3.830 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(N(C)C)cc1 223730823 GSIBUXYLXHWJKB-DNQXCXABSA-N 463.607 3.864 0 40 JHAB Cc1cc(N(CC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br 223867793 CWONAOXXPGMNTR-UHFFFAOYSA-N 459.793 3.536 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224529370 BKKWBBQDNFPOLK-XMMPIXPASA-N 487.666 3.649 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224698194 DENPYYXFTZDKKV-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CCc1ccc(CC)c(CNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1 225749909 BVJJXFJQIACMLY-UHFFFAOYSA-N 453.402 3.656 0 40 JHAB CCN(CC(=O)Nc1cc(-c2csc(NC)n2)ccc1OC)S(=O)(=O)c1ccc(F)cc1 226060135 FYSJIRRNSQIIHD-UHFFFAOYSA-N 478.571 3.649 0 40 JHAB CC(C)(C)CNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 226063944 SOGACDGIPZUYSA-UHFFFAOYSA-N 453.402 3.802 0 40 JHAB CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(=O)c1cccc(Cn2cncn2)c1 257227999 FRXRMFKWSOGAPF-PFBJBMPXSA-N 471.605 3.943 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)c1 257248363 JDIHVALVQGJLBD-NRFANRHFSA-N 460.534 3.849 0 40 JHAB CN1C(=O)C2(CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC2)C[C@@H]1Cc1ccccc1 257254578 KDSXNNNOCWCIGW-DEOSSOPVSA-N 477.649 3.904 0 40 JHAB O=C(CN1CCO[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1)NC1CCCCC1 257296839 REOPFFSILRVIIT-JOCHJYFZSA-N 480.531 3.872 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408561340 HZEREVKBHMTZMX-MRXNPFEDSA-N 480.970 3.565 0 40 JHAB COCCNC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1C 408601083 FDHVYHAFULBLCZ-UHFFFAOYSA-N 452.576 3.762 0 40 JHAB CCOc1cc(CNc2ccc(F)c(Cl)c2)cc(I)c1OCC(N)=O 408605690 GMDXLFNHTCIAKL-UHFFFAOYSA-N 478.689 3.959 0 40 JHAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1 408614771 HUBNQRQUXYPGQV-NRFANRHFSA-N 457.530 3.682 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@@H]2C1 408639965 HPPAYNBORGGIHZ-ZPGKAZOCSA-N 464.493 3.710 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408877445 RPDCLXKSCTWAGO-JKALPCAWSA-N 471.941 3.612 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 409145594 RADYIWJABQVSNH-AWEZNQCLSA-N 471.501 3.638 0 40 JHAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 409330376 LNNIFZRANPDRND-CXUHLZMHSA-N 491.319 3.588 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 409377324 GIDIDGIFASRMSU-UHFFFAOYSA-N 468.575 3.851 0 40 JHAB CCn1c(-c2ccccc2OCc2cccnc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 513860558 ZGMXWTLQNHBKMH-UHFFFAOYSA-N 478.574 3.718 0 40 JHAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1ccccc1)CC2=O 514287557 LLCSYMNADLUIJC-KPQPFHAWSA-N 489.616 3.657 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1)N1CC2C[C@H]3CC1C[C@@H](C2)C3 521588588 PHZUGWXNAYDSAP-JOUKPKRSSA-N 466.563 3.720 0 40 JHAB O=C(N[C@@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1ccc(=O)n(-c2ccc(F)cc2)n1 559824975 HZCJVUORAJALFD-QHCPKHFHSA-N 469.476 3.667 0 40 JHAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCN3CC(=O)NC3=O)cc2)CC1 2037926491 VETAWCDSXNCLPT-HHHXNRCGSA-N 499.583 3.597 0 40 JHAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 1444355 MCAXUFPUGAEIJW-RNHBDSLOSA-N 487.606 3.944 0 40 JHAB CCOC(=O)Cc1cc(OC)c(OC)cc1/C(Cl)=C(\CO)c1ccc(OC)c(OC)c1 1613548 NWVAUIAOCCEITI-QJOMJCCJSA-N 450.915 3.926 0 40 JHAB COC(=O)c1cc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc(C(=O)OC)c1 3330330 VUMPATXSYGOOAO-UHFFFAOYSA-N 463.442 3.848 0 40 JHAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 4015565 MXDCALVQBWORSC-DQEYMECFSA-N 490.556 3.520 0 40 JHAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]12)c1cccs1 8296862 FOKQTUQDJZVNES-ICSRJNTNSA-N 453.470 3.659 0 40 JHAB biogenic,in-vitro COc1cc2c(c3oc(=O)c(CCC(=O)NCC(C)(C)CN(C)C)c(C)c13)CCC(C)(C)O2 8765151 DQEWNXVOGMHBHI-UHFFFAOYSA-N 458.599 3.850 0 40 JHAB biogenic C[C@@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1ccc(-c2ccccc2)cc1 9050922 NRDNUQLPHYXBMR-SJORKVTESA-N 471.604 3.683 0 40 JHAB Cc1oc2cc(OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1ccccc1 9056408 RBMUNWBZJGUKJC-FQEVSTJZSA-N 483.586 3.819 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(C)c3)N(NC(=O)c3ccccc3)C2=S)cc1 9076038 ZUPQRUBFBNOASG-QFIPXVFZSA-N 488.569 3.680 0 40 JHAB C[C@H]1Sc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2NC1=O 9127681 ODZAWQFPGRGNFX-OAHLLOKOSA-N 459.593 3.936 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c23)s1 9157812 OZCZPCFKKGAPTL-UHFFFAOYSA-N 468.579 3.983 0 40 JHAB CCSc1nn(CC(=O)Nc2ccccc2Cl)c(N)c1S(=O)(=O)c1ccc(OC)cc1 9320485 BCTVNWMMPNHVMK-UHFFFAOYSA-N 480.999 3.711 0 40 JHAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(F)cc1 9329161 VGDSVSUFHHWTSV-IBGZPJMESA-N 461.493 3.513 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(O)c1 9426852 USMHYCPCRZGXRR-UHFFFAOYSA-N 459.959 3.877 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccccc1Oc1ccccc1 9491724 BCZZHTNONRJNFK-UHFFFAOYSA-N 481.574 3.859 0 40 JHAB CCc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2-c2ccncc2)cc1 9508324 VAFLVOGRAWPEPE-UHFFFAOYSA-N 470.558 3.969 0 40 JHAB O=C(Nc1nc2ccccc2[nH]1)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1 9714883 KFYNBLGMAGRYKH-UHFFFAOYSA-N 460.437 3.711 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccccc1 9799046 DPZKPKOADGCUKS-CVDCTZTESA-N 450.564 3.626 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 9892718 LYGXGJGNTHJRGE-UHFFFAOYSA-N 450.322 3.701 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NC[C@@H]1CCCO1)c1sccc12 9909490 KSMXLUNYBRUUNM-LBPRGKRZSA-N 494.396 3.525 0 40 JHAB COc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 10219510 QMEYGNCNOINPRI-UHFFFAOYSA-N 462.549 3.638 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccccc2)cc1C 10301758 LYKHZAGMFILYFF-UHFFFAOYSA-N 462.612 3.516 0 40 JHAB COc1cc(C(=O)N[C@@H](C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)C(C)C)cc(OC)c1OC 10546088 VZAIPHJJIBDEAT-UZUQRXQVSA-N 494.592 3.749 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)c(O)c2)sc(C(=O)N(CC)CC)c1C 10980211 NVYJBANPKOECEE-UHFFFAOYSA-N 476.551 3.525 0 40 JHAB CC(=O)N[C@H](CC(=O)OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccccc1 11343008 UEVSECGYTLRJAJ-ISKFKSNPSA-N 458.514 3.964 0 40 JHAB CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Br)o2)[nH]c1=O 12008873 VEIFEWRPYCVRRU-UHFFFAOYSA-N 458.272 3.694 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1 12479531 DCDWMUPKCHJFCV-JOCHJYFZSA-N 493.633 3.991 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)c1 12530317 XNXNLXOJTATRTE-UHFFFAOYSA-N 475.636 3.908 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cccc(Oc2ccccc2)c1 12568185 SJBPCHNFNPWKIU-UHFFFAOYSA-N 481.574 3.676 0 40 JHAB C[C@]1(CSc2ccccc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)NC(=O)NC1=O 12773307 QACGWQXNSXSSQV-RUZDIDTESA-N 490.589 3.614 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)OCC)CC2)sc(-c2ccccc2)c1C 13113318 HDDXVMJEILMJMT-UHFFFAOYSA-N 459.568 3.613 0 40 JHAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(Cc2ccccc2)CC1 13127897 ZXUDCPCPUCPLEV-UHFFFAOYSA-N 480.612 3.916 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 13128095 BJOIYVSNAKNJMW-IBGZPJMESA-N 497.596 3.850 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)c(C)c1 13137173 NDSHIALVBHBFJE-UHFFFAOYSA-N 454.592 3.842 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1 13151112 XLIIWVWFPVRLGZ-QHCPKHFHSA-N 498.580 3.846 0 40 JHAB COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)cc1OC 13503929 ZOZKZHFCSFVZSZ-DEOSSOPVSA-N 466.561 3.856 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506595 SYXXRJPBOOBXLQ-XMMPIXPASA-N 463.509 3.982 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccc(F)c(Cl)c1 13572154 DZVLIFAQQFTQTI-OLZOCXBDSA-N 451.976 3.717 0 40 JHAB O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc2nccnc2c1 13693303 GEZDWRPWPVCDAX-IBGZPJMESA-N 453.296 3.935 0 40 JHAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(CCc2ccc(O)cc2)CC1 14255200 NWVRYYGBHFGNHC-FQEVSTJZSA-N 485.650 3.849 0 40 JHAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 15095869 FHGTXCUDEIDABZ-MRXNPFEDSA-N 453.493 3.617 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc(Br)c2)CC3)ccc1F 15780641 RGNYTARONFPGFO-UHFFFAOYSA-N 497.386 3.550 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 16678392 UDSQSAVBAIBYFZ-UHFFFAOYSA-N 499.555 3.707 0 40 JHAB Nc1nc(SCC(=O)Nc2cccc(Cl)c2)ncc1S(=O)(=O)c1ccc(Cl)s1 17149990 LPRXPNLXKZQQMZ-UHFFFAOYSA-N 475.404 3.991 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1OCC 17331960 CKCKDTGAGDKSSD-UHFFFAOYSA-N 485.400 3.814 0 40 JHAB O=C(/C=C/c1cccc(Cl)c1)NCCN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1 20437104 MIMCXDPRKPGYLX-FIFLTTCUSA-N 458.389 3.980 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12 20675355 HAXGFUPPCQZHSK-LEWJYISDSA-N 481.549 3.978 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccnc3Cl)CC2)c(OC)c1 23699272 USSQIQYHBQUNGO-LJQANCHMSA-N 494.013 3.517 0 40 JHAB c1cn(-c2ccc(CNc3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)cn2)cn1 24977570 JWVSTRCZPJITDB-UHFFFAOYSA-N 461.595 3.595 0 40 JHAB C[C@@H]1CCCCN1C(=O)c1ccc(CNC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)cc1 27478001 YBPOQFMBTUJKBD-IERDGZPVSA-N 456.974 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2ccc(C)cc2)cc1 30753188 ROCPPLVMXIAINQ-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 32558457 LWNDETBOHUTUDO-UQBPGWFLSA-N 483.952 3.632 0 40 JHAB CC(=O)c1cccc(N2C(SCc3ccc(F)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640426 PHTWGWRMMOEFRS-OALUTQOASA-N 452.960 3.957 0 40 JHAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 32740500 BHAACRLAYPMLES-INIZCTEOSA-N 488.635 3.721 0 40 JHAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 32910980 DHRFVTRHPAKEQD-YQNSVDCASA-N 488.540 3.848 0 40 JHAB C[C@@H](CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1 33252798 YXASYCNZODXIAS-MRXNPFEDSA-N 460.987 3.618 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)c(Cl)c4)c3N)c(C)o2)cc1 33291808 YJULODFNPLSFPB-UHFFFAOYSA-N 456.865 3.925 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccc(OC)c(OC)c4)cnn32)cc1 35685351 BZIAVJJPWPHJPD-KRWDZBQOSA-N 450.451 3.525 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 37207187 ZCZVSYDOHLGCSR-OWJWWREXSA-N 464.547 3.629 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 44948566 AZDCSFLWVBNXRY-IBGZPJMESA-N 496.585 3.929 0 40 JHAB CC(C)CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2ccsc2c1=O 57478599 HYWYQGQZQXNGGE-UHFFFAOYSA-N 470.664 3.941 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4F)c3N)c(C)o2)cc1OC 57511814 BSARRFLBCHNDCW-UHFFFAOYSA-N 466.473 3.671 0 40 JHAB Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cccc(CN3CCC(C)CC3)c2)cc1C 58245757 PKZXIPDOPPBKRI-UHFFFAOYSA-N 457.640 3.520 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205168 AUTOFQICEBNXKO-QFIPXVFZSA-N 489.403 3.987 0 40 JHAB NNc1nc2c(N3CCN(C(=O)c4ccc(Br)cc4)CC3)c(Cl)ccc2s1 72230215 DRRWAOAGPRQJHH-UHFFFAOYSA-N 466.792 3.960 0 40 JHAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(Sc3nncs3)cc1)C2=O 78535277 MTXRSNICOUTNCX-ZSEKCTLFSA-N 459.597 3.765 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NS(=O)(=O)c2ccc3ccccc3c2)c1 89969048 ARVILWVBSLLWQF-UHFFFAOYSA-N 461.609 3.737 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 100421990 IQBTZIBWLRYEFJ-FLSMRUOLSA-N 488.515 3.743 0 40 JHAB Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(=O)[C@H](C)n4cncn4)cc3)C2)c1 108115083 YPBITAJFALCNEP-RBUKOAKNSA-N 475.553 3.669 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218340418 NKXGHDZXRMARHC-MOPGFXCFSA-N 450.940 3.701 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1C(C)C 223357990 JTMFIKZKBCUAMJ-HXUWFJFHSA-N 487.666 3.863 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223704717 RINCCLXPXQEHCZ-YADHBBJMSA-N 465.531 3.884 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CC(c2ccccc2)c2ccccc2)cc1 224237599 SLDCMRMYEBNJFY-UHFFFAOYSA-N 452.576 3.654 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224665866 QKRYPGYURIHSRE-SFHVURJKSA-N 494.057 3.805 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(NCc3ccccc3)n2)CC1 225254908 BCPKFTGLHBYKCJ-XSFVSMFZSA-N 492.692 3.691 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2C)cc1Cl 226058157 HRMOTIUGHLEYFD-UHFFFAOYSA-N 475.792 3.987 0 40 JHAB Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@@]4(CC3)CN(c3ccccc3)C(=O)CO4)c2)n1 257293864 QRMUJKCXDPYWRC-HHHXNRCGSA-N 458.562 3.917 0 40 JHAB CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 257316742 VGUJAMNPWPMSEF-SANMLTNESA-N 469.532 3.847 0 40 JHAB NC(=O)CC1(COc2ccc(F)cc2)CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 257317917 VLSDSLBAPIDBAA-UHFFFAOYSA-N 475.369 3.858 0 40 JHAB COc1ccc(C)cc1N([C@H](C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 260743637 NUTIXCDBVNWTAO-CYBMUJFWSA-N 480.999 3.969 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 260759691 CYLOHSXMHHNZDG-AEFFLSMTSA-N 450.988 3.768 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260813008 ODXKHYXUOBBACT-RDTXWAMCSA-N 454.976 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(F)cc2)cc1 408547775 MRCDMXGGFQTREQ-UHFFFAOYSA-N 474.579 3.938 0 40 JHAB COc1cccc(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 408639900 HMECUCXCHPRWLT-GYVGSTJSSA-N 490.556 3.888 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)c1 408645973 VHNASVPUISWXIK-GMOOFBKXSA-N 496.563 3.819 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)CC1=O 408667166 QJTHWUBFJVFTCI-SLRMUYRHSA-N 472.541 3.964 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 408667461 UAEBWBSZECOQGJ-QGZVFWFLSA-N 472.925 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCCC1 408702769 OFYKLGHOEXKIBJ-UHFFFAOYSA-N 485.606 3.748 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC(C)C)cc3)c2=O)=N1 409035252 JJHISOREHNKCPM-FQWPPLDYSA-N 462.571 3.586 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2 409117676 LXXXVYBHSXYSJB-UHFFFAOYSA-N 464.609 3.825 0 40 JHAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3 524731966 QZMYIWSFQFEZJV-GBXCKJPGSA-N 482.621 3.708 0 40 JHAB biogenic Cc1oncc1C(=O)N1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585286848 ROTWCGJAAUOPRJ-AREMUKBSSA-N 497.979 3.975 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)c2ccc(OCCN3CCCCC3)cc2)Cc2ccccc21 643554623 WRFWJKRTSCQGAC-UHFFFAOYSA-N 492.664 3.882 0 40 JHAB COc1ccccc1NC(=O)N1CCC2(CC1)[C@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549174879 UMSDQCJVLFCKKK-QHCPKHFHSA-N 478.593 3.798 0 40 JHAB CN(C)C(=O)CN1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 1565553124 LEVRGACSWXDREH-RPWUZVMVSA-N 494.035 3.725 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCc2ccccc21)OCCO3 913428 HDNFQLLPNFMPJN-VWLOTQADSA-N 484.560 3.943 0 40 JHAB Cc1ccc(-c2csc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)o1 1096591 LCMMKKUYKALKNF-UHFFFAOYSA-N 467.572 3.967 0 40 JHAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c(OC)c1 1459527 AEUINHIEYNYWGZ-UHFFFAOYSA-N 497.544 3.911 0 40 JHAB CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 2094321 RNSQJXYRORIMRL-CJFMBICVSA-N 477.561 3.679 0 40 JHAB biogenic COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc1 2094787 RTHHDSQMKXLXJX-NEKDWFFYSA-N 495.535 3.790 0 40 JHAB biogenic C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)C(=O)Nc1ccc2ccccc2c1 3312159 AQIOAZXMSSTZEF-INIZCTEOSA-N 474.966 3.920 0 40 JHAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)NC3CCCCC3)CO[C@H]12 4235457 QOOLKRTZGRFQMT-DXBBTUNJSA-N 455.580 3.720 0 40 JHAB biogenic,in-vitro CC(C)C[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6135010 HPIFSSKFWBRPDM-INIZCTEOSA-N 496.008 3.737 0 40 JHAB COC(=O)c1cc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2C)ccc1Cl 8400836 BLFDNFIKZYXECV-UHFFFAOYSA-N 460.943 3.873 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1 8893139 SBUAMWCULVFDSO-UHFFFAOYSA-N 492.513 3.831 0 40 JHAB CCN(Cc1cccs1)C(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 8985719 MMYLQXRESPUKNY-UHFFFAOYSA-N 467.978 3.975 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994761 LISKXKLWVJIKKO-UHFFFAOYSA-N 474.561 3.721 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)cc1 9073563 QBKROFLHXSLKFJ-INIZCTEOSA-N 490.994 3.755 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1Sc1nnnn1-c1ccccc1)c1ccc(F)cc1 9126863 ATEUCKVDKOTOFV-UHFFFAOYSA-N 479.522 3.697 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(F)cc3)nnc12 9157371 KLGHPJJXNBDRLP-UHFFFAOYSA-N 453.543 3.638 0 40 JHAB Cc1cccc(-c2noc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)C(C)C)n2)c1 9194091 ULDGQCBCWRSQBM-UHFFFAOYSA-N 476.986 3.756 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(F)cc1 9210220 DBSWNUFAAFQILV-UEQSERJNSA-N 469.472 3.596 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2)cc1Br 9236541 ZAFDDTLQMOFHQN-IAGOWNOFSA-N 460.357 3.755 0 40 JHAB CN(C)c1ccc([C@@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 9433895 YYRWXZSJONLCIY-QHCPKHFHSA-N 464.953 3.545 0 40 JHAB CC(C)n1ncc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)cnc21 9447877 YDWPTJAOHBYVES-UHFFFAOYSA-N 481.622 3.930 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cc(Cl)c2c(c1)OCCO2 9549051 OBROOBNGMHIXKO-UHFFFAOYSA-N 480.970 3.937 0 40 JHAB Cc1c(NC(=O)COc2ncnc3sc4c(c23)CC[C@H](C)C4)c(=O)n(-c2ccccc2)n1C 9588627 QKTYZBGAQOMGRO-AWEZNQCLSA-N 463.563 3.631 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccc(C(C)(C)C)cc1 9631586 RJIPVGATVUQZSM-UHFFFAOYSA-N 489.638 3.843 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)nn1 9650655 YIUXCSWXJGUIGY-UHFFFAOYSA-N 471.482 3.757 0 40 JHAB Nc1c(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(=O)[nH]c(=O)n1C1CC1 9714111 KWEYQJSDTUGYMG-UHFFFAOYSA-N 460.515 3.751 0 40 JHAB O=C(CCNS(=O)(=O)c1cccs1)OCC(=O)N1c2ccccc2Sc2ccccc21 9884433 NXDBMUQSRIKLCW-UHFFFAOYSA-N 474.585 3.789 0 40 JHAB CCCCN(C(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1c(N)n(CCC)c(=O)[nH]c1=O 9956377 MOIWXGFNWUYXDT-UHFFFAOYSA-N 492.605 3.890 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)c1 9959676 KEJOJXUYMLKISO-AWEZNQCLSA-N 495.985 3.513 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2cc(-c3cc(C)oc3C)nc3c2cnn3C(C)C)n(C)n1 10957685 AZVXZBJYFILXDD-UHFFFAOYSA-N 450.499 3.726 0 40 JHAB O=S(=O)(CCSc1nnc(N2CCOCC2)n1-c1ccccc1)c1cc(Cl)ccc1Cl 11540987 URJSXFMPZPPLJF-UHFFFAOYSA-N 499.445 3.977 0 40 JHAB CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 12498381 VEZYTAYSYJXCCV-APSVEGKFSA-N 498.535 3.632 0 40 JHAB CNC(=O)c1ccc(CN(C)C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1 12552925 CQNSTBOQMLAJJQ-UHFFFAOYSA-N 472.467 3.709 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)NCCC1=CCCCC1 12557585 UBNPUCCSRVTYOI-KRWDZBQOSA-N 473.595 3.720 0 40 JHAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12792808 ACHXPEUFEUKESL-UHFFFAOYSA-N 495.935 3.739 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N2CCC(c3ccccc3)CC2)C(C)C)c1 12794237 WWFLXIYIENLGKO-VWLOTQADSA-N 499.677 3.878 0 40 JHAB CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13084933 OUBCDXOYCATGLC-QFIPXVFZSA-N 456.974 3.508 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)[C@H]1CN(C(C)=O)c3ccccc3O1)CC2 13102573 SQUDSEPDCBFGHD-KAYWLYCHSA-N 472.541 3.992 0 40 JHAB CCCC[C@H](c1nnnn1C[C@H]1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504336 OVAXHLSCAMWCRY-WOJBJXKFSA-N 452.525 3.924 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 13612875 FZDUVLZQNROZLZ-GOSISDBHSA-N 464.543 3.631 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cccc(C)c2C)cc1 13631943 QGIOYHHCVSFUPD-UHFFFAOYSA-N 457.640 3.799 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccc(Cl)nc2)n3C)cc1OC 13729439 VMKLEGXJTCPELE-UHFFFAOYSA-N 493.951 3.864 0 40 JHAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1)C(=O)c1ccccc1 13856746 KOSXAPMLARJTJX-PZJWPPBQSA-N 450.535 3.682 0 40 JHAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)ccc2Br)c(O)c1 14135206 QEYUQRCMCAVSMK-UHFFFAOYSA-N 492.189 3.533 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1nc(-c2cc(F)ccc2F)cs1 14140918 HGYNHAAWCUOUHG-UHFFFAOYSA-N 488.541 3.911 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cccc(OCc2ccccc2)c1 14158443 JOJXPSQUEQYELX-UHFFFAOYSA-N 470.522 3.678 0 40 JHAB COc1ccccc1Nc1nc(N)nc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1 14926921 QCNJBUMXYDQGRZ-UHFFFAOYSA-N 494.909 3.595 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 15083569 QZFIBKKZCAZBJY-IAGOWNOFSA-N 450.988 3.800 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1ccc(S(C)(=O)=O)cc1 15358990 XWJMDCKXUOXNBC-SNVBAGLBSA-N 452.779 3.546 0 40 JHAB COc1ccc2c(CC(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)coc2c1 16043678 IOPCERIEDWCSKR-UHFFFAOYSA-N 458.536 3.806 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(Cl)cc1Cl 16187925 OPHKGIBPXKGCJN-UHFFFAOYSA-N 451.759 3.592 0 40 JHAB CCOc1cc(C(=O)N(C)Cc2ccc(OC)c(F)c2)ccc1OCC(=O)N1CCCCC1 16699265 HCCZSKNSXYPFDY-UHFFFAOYSA-N 458.530 3.897 0 40 JHAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)n1 16751815 LVJODPKPQNSFFK-UHFFFAOYSA-N 476.392 3.583 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1 20644411 LPXCOMLUCKRTLY-UHFFFAOYSA-N 486.638 3.825 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)cnc32)cc1 21363956 ZGHXLAAVXIQEGE-UHFFFAOYSA-N 463.295 3.751 0 40 JHAB CCOc1ccc(NC(=O)NC(=O)COC(=O)Cc2coc3cc(OC)ccc23)cc1OCC 21465357 HJCWKJMXMNOZFA-UHFFFAOYSA-N 470.478 3.673 0 40 JHAB CCOc1ccc(CN(CC)C(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)cc1OC 21932417 PHNNIWSUMKCYSU-UHFFFAOYSA-N 474.501 3.597 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2OC)cc1 22247917 BLOLZECLAZIYPV-CYFREDJKSA-N 482.602 3.861 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)Cc2ccccc2)cc1 22535624 JJRKACYTWRUANS-SFHVURJKSA-N 456.539 3.903 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697958 IBOKJWRUTIKVKI-DEOSSOPVSA-N 496.995 3.823 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](Cc3ccccc3)N(C)C)c2)cc1 23053486 GGWWGAQPIUVVCF-HSZRJFAPSA-N 451.592 3.699 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cn1 23983594 HXDJXHZESUTKLG-UHFFFAOYSA-N 453.955 3.872 0 40 JHAB COc1ccc(-c2noc(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)n2)c(OC)c1 23989390 WZRFBLRRNKDUMR-MHZLTWQESA-N 484.512 3.944 0 40 JHAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 24860478 FMPLDCSRNGSFLT-GOSISDBHSA-N 498.432 3.707 0 40 JHAB O=C1CCc2cc(OCCCC(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)ccc2N1 24980957 CHKIOHDNQXWAOG-UHFFFAOYSA-N 478.545 3.623 0 40 JHAB CCCCSc1cc2c(cc1NC(=O)[C@@H]1CC(=O)N(c3ccccc3)C1)n(C)c(=O)n2C 28049271 LEXZVKICWCCEAC-MRXNPFEDSA-N 452.580 3.761 0 40 JHAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1 32126728 LLFAKAFPWHZJEK-UHFFFAOYSA-N 468.623 3.905 0 40 JHAB CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(F)cc1C 32579595 XBVVEEPCOKPSGE-UHFFFAOYSA-N 457.531 3.666 0 40 JHAB CC[C@@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 35388181 RJXDNZBMICLCRL-MOPGFXCFSA-N 497.583 3.710 0 40 JHAB CCCN(C(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 40153259 OBKJMLHCSRFSMW-KRWDZBQOSA-N 458.367 3.720 0 40 JHAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@@H]1c1ccc2c(c1)OCO2 40288085 ALMIMYZHBMZCRS-DQEYMECFSA-N 481.512 3.604 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(CNC(=O)c4ccc(Br)cc4)nc3s2)c1 41078181 WTGOLGHCZQMODZ-UHFFFAOYSA-N 455.337 3.819 0 40 JHAB CC[C@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1cc(F)ccc1F 46047650 OAIFRFHLRZSDBK-SFHVURJKSA-N 471.489 3.676 0 40 JHAB COc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1 46047754 FRUSPRHWBCKNDA-UHFFFAOYSA-N 471.336 3.626 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641959 WCXCWHABQXOPCN-XMMPIXPASA-N 460.582 3.931 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)CSC4=O)c3)cc2)C1 69966867 AOQADWHGBJAYAD-INIZCTEOSA-N 487.603 3.555 0 40 JHAB O=C(CCCn1cnc2ccccc2c1=O)NCCn1ccc2ccc(Br)cc21 72401675 ZESSIVNQRBNTFR-UHFFFAOYSA-N 453.340 3.710 0 40 JHAB O=C(/C=C/c1c(Cl)nc2ccccn12)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 96585734 KUBAFGQONDDUBY-XYJQQDCNSA-N 452.923 3.854 0 40 JHAB O=C(COC(=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)c1ccc(Cl)cc1 100664233 XHRQGGIIPBOCPF-MBZBAWEWSA-N 489.955 3.730 0 40 JHAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1c(Cl)c(Cl)cc(Cl)c1Cl 102125003 HVHOEFJFQLEWRG-WKYFLPQNSA-N 492.142 3.589 0 40 JHAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1c(F)cc(Br)cc1Br 102440302 CRJQZFVOHLZBPH-QWRGUYRKSA-N 476.140 3.855 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218404799 SDXDJTYHBKOFND-WOJBJXKFSA-N 464.967 3.955 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 222599416 NBEPLTUUVLBEQQ-NVXWUHKLSA-N 466.987 3.635 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222837653 SVGRWPCTHZQYDX-INIZCTEOSA-N 498.020 3.577 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223769463 QHCFUYGEPYTMPF-VWLOTQADSA-N 480.586 3.962 0 40 JHAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223812579 NKTVESQRFFDPQW-FQEVSTJZSA-N 475.589 3.847 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223865721 DOKXSMAGGSITAT-CQSZACIVSA-N 469.365 3.943 0 40 JHAB CCc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 223926602 JRMLPVDTCOKFOS-UHFFFAOYSA-N 498.601 3.900 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224694197 NDWOYHGGGGJICE-VWPQPMDRSA-N 488.028 3.561 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21 225083821 ICBZKUNTQALVPG-UHFFFAOYSA-N 473.498 3.506 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 225138997 IUXHPARVZHOFBE-UHFFFAOYSA-N 453.973 3.702 0 40 JHAB COc1ccc(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c(OC)c1OC 225352890 GILUPXINTFHKIB-UHFFFAOYSA-N 468.597 3.507 0 40 JHAB CC[C@@H]1CCCCN1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225552552 BUIXEBVCBNVJMB-UYAOXDASSA-N 456.052 3.512 0 40 JHAB CN(C(=O)Cc1ccc(F)cc1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257214314 CLOJZUBBNSJCRC-XTMKUOSQSA-N 455.570 3.824 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)c(Cl)c1 257222203 DSIYFWWWCUSQNQ-YADARESESA-N 472.948 3.514 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2cc(Cl)ccc2Cl)cc1 408574774 CXGJCAURWPGIDU-UHFFFAOYSA-N 481.405 3.900 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408642565 OZOBNBBOBFUTEL-IWMITWMQSA-N 466.921 3.978 0 40 JHAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1 409100855 VNXDDHJOAAHDLL-DEDYPNTBSA-N 484.530 3.702 0 40 JHAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)c1 409213050 SARXYEFJSOTZKH-UDWIEESQSA-N 477.448 3.712 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1Cl 409363908 UVOUXXVYDWWZNZ-UHFFFAOYSA-N 450.944 3.591 0 40 JHAB C[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)c1nc2ccccc2[nH]1 524735257 LRIXKRDFFFKJTR-OWJWWREXSA-N 451.486 3.555 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)Nc1cccc(F)c1)CC2 1549175042 XMWMMARYKLHTGT-QFIPXVFZSA-N 466.557 3.928 0 40 JHAB O=C(NCc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335987 WBTYFRPIKGEWIQ-UHFFFAOYSA-N 499.523 3.940 0 40 JHAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1 1339442 NSEJUENFFGHSHI-HHHXNRCGSA-N 494.555 3.814 0 40 JHAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(I)c1OC(C)=O 1441090 FRRPWYCWXDGTPU-OQLLNIDSSA-N 463.227 3.570 0 40 JHAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)cc(=O)c2c1 2338777 USSGOTQNSZWZRB-UHFFFAOYSA-N 478.530 3.870 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1 2648304 JNAQNHQOYPDRJA-INIZCTEOSA-N 459.340 3.909 0 40 JHAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3cc(Cl)ccc3OC)ccc12 2712314 KVMFDLVKENBEIJ-CQSZACIVSA-N 458.898 3.633 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1ccc(Cl)cc1 3244917 KXQIVDKJRVJDGP-UHFFFAOYSA-N 498.988 3.560 0 40 JHAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 3431551 XMOVXLDGVIENBX-QGZVFWFLSA-N 492.553 3.825 0 40 JHAB C[C@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccccc3)c(=O)c2S1 4035372 WGYABKZBKZPIDM-AWEZNQCLSA-N 467.572 3.788 0 40 JHAB CC(C)C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6135004 BEPCKZUZAOUCOF-KRWDZBQOSA-N 492.045 3.594 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@H]1CCCO1 6193123 CWAQCGPBGPDKNX-OAQYLSRUSA-N 458.672 3.732 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(F)cc1 6237812 UQQSDXWNGKEPQO-OJEAVSNDSA-N 477.344 3.854 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cccc2ccccc12 8424863 FHBJJFCRIGPXDI-AQIZGWBQSA-N 498.560 3.680 0 40 JHAB CCn1c(CSc2nnc(-c3ccc(OC)cc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 8633897 UIGQJZFQOFQBTM-UHFFFAOYSA-N 473.580 3.657 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4nc(C)cc(C)n4n3)cc2)cc1 8705636 IOHQFYAYVUWOHD-UHFFFAOYSA-N 462.535 3.733 0 40 JHAB COc1ccc(OCCOc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2OC)cc1 8738855 GXYLRVBVXVYPHQ-LFVJCYFKSA-N 474.538 3.932 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)c1ccc(Br)cc1 8770375 OCRPZUUUVAILBZ-UHFFFAOYSA-N 456.296 3.732 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1 9517647 FUCATKQLTZYNAQ-UHFFFAOYSA-N 451.483 3.862 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9634008 XSJCCSWZWCXKKE-OAQYLSRUSA-N 453.454 3.687 0 40 JHAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(C)cc3)nc12 9707993 MGDUGIAJXMAPCU-UHFFFAOYSA-N 475.636 3.680 0 40 JHAB CCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12 9713285 VOJHVHYBOKQHFR-INIZCTEOSA-N 455.518 3.518 0 40 JHAB CC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)cc1 9725807 IBXFEYLXJIKZGP-UHFFFAOYSA-N 455.580 3.916 0 40 JHAB COc1ccc2c(c1)c(CC(=O)O[C@@H](C)C(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 9729906 YHNQGUVLXIVLIW-HNNXBMFYSA-N 456.926 3.863 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1N1CCOCC1 9777500 XYKBLXYABKVAMX-UHFFFAOYSA-N 484.582 3.892 0 40 JHAB COc1ccc2c(COC(=O)c3ccccc3S(=O)(=O)N(C)c3ccccc3)cc(=O)oc2c1 9840047 RWGSIWWGIFZEDD-UHFFFAOYSA-N 479.510 3.984 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)C2=O)c1 9950080 MZFNATQRPCXLJG-HSZRJFAPSA-N 462.487 3.677 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 9968725 WNAOSFPDMZUNIO-HNNXBMFYSA-N 490.994 3.585 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974290 KZYWDMXJTJPANQ-MRXNPFEDSA-N 495.395 3.665 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)c2C(N)=O)C1 10220687 ZJEMYHHDRXBSIE-AWEZNQCLSA-N 487.603 3.638 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1C 10273749 KQIWXPGGSGOHIA-SANMLTNESA-N 460.555 3.773 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCSc4ccc(F)cc43)CC2)cc1 10964239 JOEJVEVIXFWCSE-OAQYLSRUSA-N 476.595 3.782 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2C1=O 11222162 BEOFTYDAKPICGC-UHFFFAOYSA-N 494.406 3.913 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)Cc4ccc(F)cc4)nc32)c1 11695403 FKZRJGYPKNXTAX-UHFFFAOYSA-N 457.469 3.644 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1OC 12415295 YRGJZJNZPOEMKT-UHFFFAOYSA-N 484.553 3.628 0 40 JHAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nc2cc(S(N)(=O)=O)ccc21 12627441 OHMAUQJLFIAKMK-INIZCTEOSA-N 472.636 3.623 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CCC(=O)Nc2cc(Cl)ccc2Cl)C1=O 12647944 FYWWGKWHGSXHPO-FQEVSTJZSA-N 450.278 3.518 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1 12749822 MACZDANSCIHYBO-UHFFFAOYSA-N 453.004 3.795 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C12CC3CC(CC(C3)C1)C2 12766909 OWSWEDDEEFETDE-BALBBAFXSA-N 488.650 3.580 0 40 JHAB CC(C)C[C@@H](C(=O)NCCCOC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12878997 WPTVBPVYMMXSNO-LVXARBLLSA-N 468.598 3.549 0 40 JHAB biogenic O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 12881298 RVEOXGPEEWNBPN-UHFFFAOYSA-N 499.596 3.573 0 40 JHAB CC(=O)c1ccc(OCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)cc1 13014292 ANBGUXFBAIRWIS-UNOMPAQXSA-N 458.923 3.774 0 40 JHAB COCCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=S)N[C@@H]1c1ccc(OC)c(O)c1 13063242 KJMCXZOZIOBIEN-JOCHJYFZSA-N 456.564 3.917 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2 13116896 CJUFJISJJVIRKX-HNAYVOBHSA-N 484.553 3.789 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500578 GKRDVKNKOSJHEJ-QHCPKHFHSA-N 468.602 3.610 0 40 JHAB COc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1OC 13504705 OTXTZIMEVDACDP-VWLOTQADSA-N 488.567 3.789 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccccc1F 13509101 GGPPWYRWQYXSQG-AREMUKBSSA-N 489.551 3.670 0 40 JHAB CCc1ccc([C@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)cc1 13509121 JMZSVZLUPWQTDM-AREMUKBSSA-N 489.551 3.670 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCO4)n2C[C@H]2CCCO2)cc1 14165377 LZJSQGDRYWIRPI-GOSISDBHSA-N 453.520 3.836 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCc1ccc(-c3ccc(Br)cc3)o1)C2=O 15543962 CJISCRTYOPYRBY-JLCFBVMHSA-N 474.355 3.826 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@H]1c2ccccc2C=CN1C(C)=O 15610462 ZZCOGZDELFRBFO-NRFANRHFSA-N 450.926 3.889 0 40 JHAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Br)cc2)c1 17026683 FNGRJYBXSMXCQF-UHFFFAOYSA-N 498.406 3.906 0 40 JHAB CCOC(=O)c1sc2[nH]c(CN3CCc4cc(OC)c(OC)cc4[C@@H]3C)nc(=O)c2c1C 17043972 YQAWYSFBHYXRGA-ZDUSSCGKSA-N 457.552 3.606 0 40 JHAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccc2c(c1)OCO2 17190101 DVGVIPQCALLQNV-UHFFFAOYSA-N 452.470 3.767 0 40 JHAB CC(C)CN(C(=O)CSCc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 18197801 DEKOWRQZCGZNAS-UHFFFAOYSA-N 487.025 3.743 0 40 JHAB CN(CC(=O)Nc1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1 20012035 DWZIYABPUIWROI-UHFFFAOYSA-N 469.254 3.866 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)c(Cl)c1 20023405 SDILCRLBBWVKAV-HXUWFJFHSA-N 450.988 3.991 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1 20040156 QJJPGCNXPLYAMJ-OAHLLOKOSA-N 452.598 3.854 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 20097835 JXHVHTWLKOGNAN-SMWWQBHQSA-N 497.661 3.861 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cc(C)n(CC)c1C 20416256 ZWINJTFFQNYHQC-UHFFFAOYSA-N 493.630 3.817 0 40 JHAB CN1C[C@@H](NC(=O)c2ccc(F)cc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464065 LLDGJSOZUGWVRG-RDJZCZTQSA-N 450.392 3.950 0 40 JHAB biogenic,in-vitro Cc1cccc(N2CCN(C(=O)CCC3=NS(=O)(=O)c4ccc(C(F)(F)F)cc4N3)CC2)c1C 20565483 CTFZONIPJKKACV-UHFFFAOYSA-N 494.539 3.964 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)Oc2ccccc21 22520253 DFRAXMWPOJWFID-NRFANRHFSA-N 470.934 3.737 0 40 JHAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 23257415 GDCDFVWKVZRETR-OAQYLSRUSA-N 478.618 3.549 0 40 JHAB CCCn1c(C)cc(-c2csc(NC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)n2)c1C 24978671 HGRXJBQUHJDPKF-HXUWFJFHSA-N 468.558 3.836 0 40 JHAB Cc1nc2c(C(=O)Nc3ccc(N(C)C)cc3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616508 PGNSFUXINVRYTP-GOSISDBHSA-N 479.562 3.678 0 40 JHAB O=C(CN1CCC[C@@H](c2nnc3n2CCCCC3)C1)N1CCN(Cc2cccc3ccccc23)CC1 32894957 JSRVJCULIDCCHL-RUZDIDTESA-N 486.664 3.682 0 40 JHAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)nc1 32906013 DDVFEJTVIBGXQG-UHFFFAOYSA-N 453.589 3.888 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1Cl 35212082 KDDJXEUIGWXWAH-CAOOACKPSA-N 478.910 3.746 0 40 JHAB O=C(CN1CCN(C(=O)CCc2nc(-c3ccsc3)no2)CC1)Nc1ccccc1C(F)(F)F 36379665 REPWJKNQMFRBNZ-UHFFFAOYSA-N 493.511 3.532 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 38141169 DRKIPNUDTIIJLM-CVDCTZTESA-N 482.540 3.787 0 40 JHAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38772623 MXYINOWGASIFJT-UHFFFAOYSA-N 495.439 3.706 0 40 JHAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCC1(c2ccc3c(c2)OCCO3)CCCC1 40017851 QGWURCCLLZTBDF-UHFFFAOYSA-N 452.595 3.718 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N2 40400090 KXUZFIQPHICVCD-LLVKDONJSA-N 474.304 3.893 0 40 JHAB O=C(CNc1ccc(OC(F)F)c(Cl)c1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 57672089 JQONHVAJMABIAZ-HNNXBMFYSA-N 450.935 3.702 0 40 JHAB CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)c(C)c4)ncn3n2)cc1 67208951 VPKKMLQVRMMLAY-UHFFFAOYSA-N 466.339 3.830 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4cc(F)cc(F)c4)ccn3n2)cc1 67261201 AZFVBXRZODCCBP-UHFFFAOYSA-N 452.461 3.546 0 40 JHAB CCCCN(CCCC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67337229 BBCMNWVWHQGWFY-UHFFFAOYSA-N 496.077 3.627 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1)c1cccnc1 67896824 SGEHHYXZILQXDH-FYYLOGMGSA-N 485.462 3.814 0 40 JHAB biogenic,in-vitro O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccc2c(c1)OCO2 71326934 UXBLWOWYAPGOFV-UHFFFAOYSA-N 483.480 3.520 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115080 AFOUBIYQTRFLNZ-SUXCYGLUSA-N 459.344 3.746 0 40 JHAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[C@@](C)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)C(C)C 104185881 AQOHICYLWWFGDN-OSNHIWRKSA-N 468.660 3.510 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccccc1)c1ccc(F)cc1 108970413 CURXQKNGSRRIFG-UHFFFAOYSA-N 456.539 3.697 0 40 JHAB Cc1ccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 222707189 KLLSXVSQPLUUTN-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222798200 YELTVJNAZHYYIG-INIZCTEOSA-N 498.020 3.577 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1F 222883187 AROZMLNAVMUXFT-HSZRJFAPSA-N 450.510 3.599 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222894745 CUSATUFOJNEZAZ-JOCHJYFZSA-N 454.567 3.731 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 223029493 PKRQYJMJKWISLS-HNNXBMFYSA-N 461.356 3.664 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223109573 OQKQEDMUCJXBLY-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CC(C)Oc1cccc(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c1 223561333 GWUNGOKTFOYAKN-UHFFFAOYSA-N 456.564 3.588 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223587747 GSJSPNQSZWFQFU-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223702809 PLONHEICBUTLNO-NHCUHLMSSA-N 451.504 3.575 0 40 JHAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccccc1F 224195431 GUUGOZZRSIWMQO-UHFFFAOYSA-N 489.544 3.587 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1 224613099 RMZKKVLAPLXUEN-UHFFFAOYSA-N 469.651 3.941 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccccc2Cl)no1)S(C)(=O)=O 225488885 IFYZGCWYCANGHP-UHFFFAOYSA-N 476.986 3.903 0 40 JHAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225567012 UJBIBTMTIJJZCG-UHFFFAOYSA-N 455.580 3.786 0 40 JHAB O=C(C1CCN(Cc2ccc(Cl)cc2F)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225578637 BUBCHHDKAJIAPL-UHFFFAOYSA-N 473.976 3.764 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2cccc3[nH]ncc23)CC1 257218522 DDLBYUGXXPGDNX-NRFANRHFSA-N 462.594 3.759 0 40 JHAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2CCC[C@@H](Cc3ccc4[nH]ncc4c3)CC2)C1 257281972 ORTOYXPNZDMBMS-IFMALSPDSA-N 474.609 3.639 0 40 JHAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@H]2C)n1 260737511 LGIALWYGJDGKSP-LJQANCHMSA-N 453.660 3.878 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 408534572 SZNAGZIWSRVGHA-UHFFFAOYSA-N 496.585 3.662 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408617502 CMBGADFOUFFWHF-UHFFFAOYSA-N 481.405 3.587 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)Cc1ccc(Br)cc1 408618707 FEGUZPMBTQAQIH-UHFFFAOYSA-N 494.180 3.751 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)c3)C(=O)[C@H]12 408665796 QGXNJXMFAYWKIN-ZKZIVCHGSA-N 458.514 3.801 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(Br)c1O 409219410 QEARIHAZUNOKKW-CEITULEQSA-N 458.330 3.931 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br 409232806 QFUGOZOAPVKUCN-CXUHLZMHSA-N 479.714 3.747 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1OC 409237755 BSNKYZSRCCLSKN-WOJGMQOQSA-N 457.914 3.841 0 40 JHAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 409365549 YJBKNLORTGTQMH-AWEZNQCLSA-N 466.592 3.955 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCCCC2)cc1Cl 409387500 AKYKDKRAFGGDGJ-UHFFFAOYSA-N 450.988 3.595 0 40 JHAB Cc1noc(C)c1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585286185 NKWKIOPVLGHOSU-HHHXNRCGSA-N 495.551 3.769 0 40 JHAB CCn1c(SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc21 588224645 FDWALSUWVRWFBE-UHFFFAOYSA-N 466.563 3.754 0 40 JHAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CCCn3ccnc3)CC2)CN(C)C1=O 643563586 DABDBPYUSIYQBU-JOCHJYFZSA-N 466.626 3.924 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3ccnc3C)Cc3ccccc31)N2C 643577701 WWUYKTDRUSWRKC-PKTZIBPZSA-N 451.615 3.610 0 40 JHAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1Br 672564 ITKDCIBAQPHBBZ-UHFFFAOYSA-N 491.367 3.918 0 40 JHAB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 725447 IFRMWNVRGHOHAL-LJQANCHMSA-N 459.296 3.592 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(C)c1C 903522 KIPTUXQOBLKOFW-HXUWFJFHSA-N 464.570 3.729 0 40 JHAB Cc1cccc(C)c1NC(=O)[C@H](NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1 2025333 ZXZVHPMHBVXBMC-FDDCHVKYSA-N 455.514 3.784 0 40 JHAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN(C)C)CC(=O)N23)cc1 2158124 GLNJAUHWOSRMOG-SQHAQQRYSA-N 458.606 3.928 0 40 JHAB biogenic COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C 2617940 FUMDZMBSPVWEAQ-GFCCVEGCSA-N 475.523 3.857 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1 3256884 IGZKYNTVSVRGIE-UHFFFAOYSA-N 474.922 3.881 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O)Nc1c(Cl)cccc1C(F)(F)F 3365344 NFGWNAJJPDLWJO-HXUWFJFHSA-N 451.832 3.777 0 40 JHAB O=C(COC(=O)c1ccccc1I)Nc1ccc(Br)cc1 3391434 QHJFNRKSSFLFLY-UHFFFAOYSA-N 460.065 3.849 0 40 JHAB CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1 3418902 MUICVMUOZKUMKP-QFIPXVFZSA-N 487.940 3.899 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6462183 OGTDUJKPZYLJFU-IBGZPJMESA-N 483.569 3.656 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)cc2)c1 8607058 YZVYBBDGBIDGEN-UHFFFAOYSA-N 490.541 3.711 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 8705851 BTCPOXPPOKXNLC-OAQYLSRUSA-N 457.527 3.786 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1cc(Cl)c(Cl)[nH]1 8718468 LXTBWJFVUDYJMP-UHFFFAOYSA-N 487.409 3.585 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 8749442 JHSQIBBRTVPIHP-GOSISDBHSA-N 472.563 3.638 0 40 JHAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc(OC)c1OC 8845469 SZCCGIMVGIQVRU-DEOSSOPVSA-N 472.501 3.949 0 40 JHAB C[C@@H](C(=O)N[C@H](C)CCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918041 QBRMFMMKSDSQPE-UHMYUZELSA-N 458.562 3.729 0 40 JHAB biogenic Cc1cc(C)cc(NC(=O)COC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 9120592 UQNVLGLMYHBLJP-UHFFFAOYSA-N 488.587 3.751 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)Cc1cccc2ccccc12 9172448 QIVPZNSKGHDMNM-UHFFFAOYSA-N 455.352 3.928 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)NC[C@H]3COc4ccccc4O3)n2Cc2ccco2)c1 9217047 XGVPCJOMBYEWCS-FQEVSTJZSA-N 476.558 3.943 0 40 JHAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1S(=O)(=O)N1CCCC1 9221008 PCYASWJNGWDDCF-UHFFFAOYSA-N 471.623 3.742 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c1C 9227756 YUBBMVATOADVJT-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 9282311 DUKKJOUBGWAHSX-IBGZPJMESA-N 457.578 3.880 0 40 JHAB O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 9290337 MVDQGUMBQZTZSS-HSZRJFAPSA-N 478.599 3.887 0 40 JHAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2Cc2ccco2)cc1 9307511 MSOARDHSUZQCKA-UHFFFAOYSA-N 477.546 3.637 0 40 JHAB O=C(Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3)NCc1ccccc1 9319976 GISBTVANHFIPGF-UHFFFAOYSA-N 455.514 3.701 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1C 9327670 UCRRIGNODGVTBA-UHFFFAOYSA-N 459.959 3.528 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3)nnc12 9378927 MWSFYQUILFZELA-UHFFFAOYSA-N 471.542 3.832 0 40 JHAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1OC 9424788 HWVBDMHSAQQNDI-MRXNPFEDSA-N 488.389 3.605 0 40 JHAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9435913 KXUNGPZUBBSCRD-UHFFFAOYSA-N 485.418 3.715 0 40 JHAB C[C@@H](c1nnc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9465226 UQRBIUPYPHMQRP-UWJYYQICSA-N 469.586 3.721 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3n[nH]c4ccccc34)ccc2OC)cc1 9467683 LGVANWDMYYHXIP-UHFFFAOYSA-N 452.492 3.633 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1 9495567 CTLULWFRYSACPK-RMKNXTFCSA-N 489.572 3.544 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCCOc3ccccc3Cl)o2)c1)N1CCOCC1 9507610 HVRNJSNLRMEPJY-UHFFFAOYSA-N 481.983 3.582 0 40 JHAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCC[C@@H](C)C4)nnc23)cc1 9633146 GNFFZVURZBAJCQ-QGZVFWFLSA-N 461.591 3.946 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 9645526 AGRVFIUCOFCCPL-ZDUSSCGKSA-N 498.299 3.884 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12 9838566 SDSQUFPSIIHGAS-UHFFFAOYSA-N 453.524 3.733 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N[C@H]2CCOc3ccccc32)c1 9882163 FMQUXLVYSJSKBG-NRFANRHFSA-N 480.542 3.902 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCSCc1ccccc1F)S(C)(=O)=O 10281917 QBUOPUVJRLMJHC-HNNXBMFYSA-N 459.008 3.992 0 40 JHAB CCn1c(COC(=O)c2c(OC)cccc2OC)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 11030246 SXKPZZNHYUKHEM-UHFFFAOYSA-N 487.578 3.605 0 40 JHAB CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCOCC3)CC2=O)cc1 12062227 TXSLYHNKRBYSBS-NRFANRHFSA-N 460.578 3.758 0 40 JHAB CCOC(=O)N1CCC(NC(=O)Cc2cnc(-c3ccc(OC(F)(F)F)cc3)s2)CC1 12408371 IQWPZQSJOGPRSX-UHFFFAOYSA-N 457.474 3.988 0 40 JHAB Cc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444340 XXFGGCGFQUZYFK-UHFFFAOYSA-N 469.436 3.741 0 40 JHAB Cc1ccc2[nH]c(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2c1 12529488 FEXDWFHHDQYDSR-CQSZACIVSA-N 468.564 3.581 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1C 12695192 AFURVJFYXYATPT-INIZCTEOSA-N 488.496 3.643 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1 12714850 ZURVDEOAASFWAP-NRFANRHFSA-N 495.605 3.558 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(C(=O)CC)cc1 12775165 RLCGBUKPJUSZGV-UHFFFAOYSA-N 474.579 3.870 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)C2=O)cc1OC 12805714 IPWYHWZXLFJKFX-BVAGGSTKSA-N 493.585 3.747 0 40 JHAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2ccccc2)cc1 12814633 WHNXPBOFIPVLAA-VWLOTQADSA-N 464.587 3.844 0 40 JHAB CCCn1c(CCC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13070236 OKRRIYVPSRMPHL-UHFFFAOYSA-N 458.559 3.941 0 40 JHAB CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13085048 DGEXZHHCDJMNGH-JOCHJYFZSA-N 456.974 3.508 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 13500074 HYDOSRUCGOKOCW-QFIPXVFZSA-N 480.613 3.981 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1 13501625 VDGILIYZOWPKJH-UHFFFAOYSA-N 480.590 3.782 0 40 JHAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C2CCCCC2)CC1 13503752 UGAOYHIQZOGKEF-NRFANRHFSA-N 454.962 3.972 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506067 NTTAONZRTXBPIG-JOCHJYFZSA-N 451.548 3.904 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCC(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686266 DQRSGEJHZVDYNY-FQEVSTJZSA-N 466.003 3.909 0 40 JHAB CCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 14092973 JKBRIEHARURSGQ-UHFFFAOYSA-N 473.595 3.869 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2Cl)CC1 14271757 SEJDYLIRGXICLC-UHFFFAOYSA-N 465.406 3.718 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)c1C 15019081 SGMJOIZEFHFRQK-INIZCTEOSA-N 451.552 3.649 0 40 JHAB COc1nnc(-c2ccc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2)c2ccccc12 15999121 GICPVBXFARENCF-XLIONFOSSA-N 452.514 3.727 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(C)cc(C)c2)cc1OC 16269058 CGNHZYZQHFVSNY-NNMXDRDESA-N 472.607 3.821 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)c1C 19603204 GCMBWOBATJWPKQ-DHZHZOJOSA-N 456.384 3.862 0 40 JHAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008339 MGWSRNTWCGLRRA-DNQXCXABSA-N 452.551 3.909 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1OC 20495164 HUTXESPXLLTJMJ-VWLOTQADSA-N 468.575 3.684 0 40 JHAB Nn1c(Cc2ccc(F)cc2)nnc1SC[C@@H](O)COc1ccc(-c2ccccc2)cc1 21480954 KDXIMYBSASXCDG-NRFANRHFSA-N 450.539 3.921 0 40 JHAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 21532441 GIGGXABGSIHLBG-QFIPXVFZSA-N 462.516 3.523 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1C 22268148 HJERPQDTVXLFQN-HSZRJFAPSA-N 452.576 3.600 0 40 JHAB COc1cc2c(cc1OC)CN(CN1C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C1=O)CC2 23957218 CVWJCLFJAQUHKR-MUUNZHRXSA-N 471.557 3.709 0 40 JHAB CCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3F)CC1)O[C@H](C)C2 32850445 XKRRGWYBEYVHLF-OAHLLOKOSA-N 495.544 3.831 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)[C@H](C)Sc2ccccc2)c1 32960910 UFUZDDLXEIQXSZ-IBGZPJMESA-N 490.695 3.588 0 40 JHAB CCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287576 WDHBKBZOCNTHPU-UHFFFAOYSA-N 494.573 3.824 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 35125895 ZOOPAIKIMDZPJQ-UHFFFAOYSA-N 482.368 3.964 0 40 JHAB O=C(CSC(c1ccccc1)c1ccccc1)NCCCN1C(=O)NC2(CCCC2)C1=O 36648873 QIXKTMIVCOFMKL-UHFFFAOYSA-N 451.592 3.880 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 38772481 HKAQGISMTWHDHK-UHFFFAOYSA-N 476.533 3.812 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@@H](C)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)cc1 39973505 PNEXVGYTNPQBOK-XGRCMKMKSA-N 464.518 3.554 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 40149828 TUZKZGLBUBECHH-JOCHJYFZSA-N 456.951 3.879 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1Br 44847925 VQEAVYLSSCDAGH-UHFFFAOYSA-N 476.352 3.971 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N(C)c3cccc(C)c3)c2=O)cc1 57428090 TUFZVBCXWTWOMB-UHFFFAOYSA-N 463.559 3.643 0 40 JHAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@H](C)c1sc(C)nc1C 69976853 WZPTXXRBOIQDKY-LYERLJAMSA-N 453.655 3.649 0 40 JHAB O=C1NN(c2cccc(C(=O)N3CCc4cc(Br)ccc43)c2)C(=O)[C@H]2CC=CC[C@H]12 70014143 HSBVABSXGVXMLT-OALUTQOASA-N 466.335 3.612 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCc4nc(NC(=O)c5ccco5)sc4C3)CC2=O)cc1C 70638507 XRZZOZQMSHJUPZ-INIZCTEOSA-N 464.547 3.543 0 40 JHAB Oc1nnc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@H]2c1ccc(Cl)cc1 112000201 PQYFTZVVGJMAFA-INIZCTEOSA-N 456.691 3.946 0 40 JHAB CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1 217525659 GQYSXMIAXDQTCZ-OAHLLOKOSA-N 450.557 3.524 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1CCOc2ccccc21 222787112 SDKWEHGVKXBEIF-UHFFFAOYSA-N 478.570 3.941 0 40 JHAB CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223789525 GTWSUAQKVKYSOX-XZOQPEGZSA-N 459.579 3.979 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1cccc(C)c1C)S(=O)(=O)c1ccccc1 223905483 FYILJIOCUWRWJE-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1cc(C)ccc1C 224009465 WCOKUKKIJLEBRO-UHFFFAOYSA-N 460.596 3.541 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1N1CCCC1=O 224193374 MAEQHNAWXMWTAD-UHFFFAOYSA-N 476.605 3.767 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224388618 KEZXVGOKILGWJT-QFIPXVFZSA-N 491.629 3.624 0 40 JHAB Cc1cccc(C(C)C)c1N(CCCC(=O)NCCOc1ccc(F)cc1)S(C)(=O)=O 224858671 YPDSQNBLIUMYPQ-UHFFFAOYSA-N 450.576 3.999 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)sc(=O)n4C)c2)CC1 225042116 FUFJNVQHMCWUPL-UHFFFAOYSA-N 480.011 3.926 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@H](c2nccnc2Oc2ccc(F)cc2)C1 257259899 LAPCXPKHSZBJQC-IBGZPJMESA-N 463.513 3.659 0 40 JHAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2ccc3cc[nH]c3c2)CCO1)N1CCOCC1 257283288 OXQZKBNKLLDKHF-AREMUKBSSA-N 483.996 3.720 0 40 JHAB CC(C)CN1C(=O)C2(CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)C[C@@H]1Cc1ccccc1 257321993 WEFKDQNCEVODCS-QHCPKHFHSA-N 488.632 3.554 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(OC)cc1 408657236 HAFUMSHVLUPREP-UHFFFAOYSA-N 463.328 3.921 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)c(OC)c1 408672426 WOAMZVLQCSBCTA-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N2CCN(c3cccc(F)c3)CC2)CC1 618148892 UKPBHRBYGFYXNH-UHFFFAOYSA-N 459.949 3.689 0 40 JHAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1c(C)nn(C)c1C)CCOc1ccccc1C2=O 2037980767 HUCLXXRBCNHFGU-XUZZJYLKSA-N 454.615 3.579 0 40 JHAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1 1377242 WUCYLXGLCXJBPV-UHFFFAOYSA-N 481.441 3.890 0 40 JHAB O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(I)cn1 2259435 KCJGKDBUUZHQRR-UHFFFAOYSA-N 482.130 3.885 0 40 JHAB O=C(O)CCCCCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1 2272210 IIOJFEBELKEGPU-CYVLTUHYSA-N 459.340 3.981 0 40 JHAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3259906 IOBIFDRNZNAQSG-UHFFFAOYSA-N 485.543 3.936 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cc(C)ccc2OC)nc2ccccc21 3295606 MJGUISSYEBWIHJ-UHFFFAOYSA-N 451.523 3.628 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(Cl)cc1C(F)(F)F 3341764 AUJCOLQGRMEIMO-IBGZPJMESA-N 453.804 3.527 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCC2CCCCC2)c1 5946943 JODAUPGXICTAPE-UHFFFAOYSA-N 451.633 3.853 0 40 JHAB CC(C)COC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCC(C)C)cc2)cc1 6134787 XUCCYYNLTZBOTM-UHFFFAOYSA-N 478.563 3.675 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2cccs2)cc1 8672210 SAHMWTZRNLDSFY-RCZVLFRGSA-N 497.661 3.984 0 40 JHAB CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)ccc1O 9124697 OWJLULOYBRYCHP-QFIPXVFZSA-N 457.914 3.776 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)NCc2ccco2)cc1 9183874 YMISOJCWNNZSNS-GKVSMKOHSA-N 493.560 3.667 0 40 JHAB biogenic O=C(CCNC(=O)Nc1ccccc1)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9203955 IILOOQJVVUEMQD-UHFFFAOYSA-N 456.499 3.777 0 40 JHAB Cc1cc(C)n(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1 9292082 UMLXFOLMXOPQRM-HNNXBMFYSA-N 487.651 3.732 0 40 JHAB CC(=O)N[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9480905 HBFLXWYRKAFUOU-GDJIYFAZSA-N 469.541 3.756 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2ccc(F)cc2s1 9514490 GDDLFVNCCAJWCV-AWEZNQCLSA-N 457.549 3.613 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc2c(c1)OCCCO2 9583783 XZWSHHJBAMFWLP-UHFFFAOYSA-N 492.619 3.762 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cc(F)ccc1C 9634175 AWTYZLHCKWREJY-UHFFFAOYSA-N 498.532 3.690 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(S(=O)(=O)CC)nn3)cc2)c(OCC)c1 9650659 NGIHORRQPZZZNS-UHFFFAOYSA-N 491.591 3.535 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1ccco1 9884367 OXCIKLZMUPFVPO-FQEVSTJZSA-N 479.961 3.930 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 9952542 VJJIYISJLMYZQW-KKSFZXQISA-N 480.590 3.609 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCC1 10119353 OGUORQOTYZMHJC-UHFFFAOYSA-N 461.392 3.529 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Br 10127497 JQZFOGQNLIRREM-JTQLQIEISA-N 462.163 3.517 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10330838 BWAXPFOABWKLFA-OAHLLOKOSA-N 451.976 3.581 0 40 JHAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 11075570 LORLPRIRSANYIV-HSZRJFAPSA-N 453.539 3.776 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 11363618 DURDHQLCBMNRBM-KXBFYZLASA-N 451.548 3.897 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 11444444 XMBQOTZZWXUVAW-UHFFFAOYSA-N 457.889 3.948 0 40 JHAB O=C(Cc1cccc2ccccc12)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 11914249 IHHULTKVLURWSH-QGZVFWFLSA-N 462.365 3.954 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc(OC)c1OC 12137462 IIHUHENSVRXFEG-UHFFFAOYSA-N 471.579 3.855 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 12481225 YWKQJTJVVIMUOI-NVQXNPDNSA-N 493.583 3.768 0 40 JHAB O=C(Nc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1)c1ccccc1Cl 12534384 IZAXBLSNVGHYPE-UHFFFAOYSA-N 473.938 3.801 0 40 JHAB Cc1ccc(NCC(=O)NC(=O)Nc2cccc(C)c2C)cc1S(=O)(=O)N1CCCCC1 12537560 MDKVFTHKJGPVNK-UHFFFAOYSA-N 458.584 3.547 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)C1=O 12622182 ZSIJDKSYAXACTN-OZXSUGGESA-N 474.586 3.584 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1cc2c(cc1Cl)OCCCO2 12767252 NNCVYFVXVXIDIG-UHFFFAOYSA-N 487.862 3.909 0 40 JHAB O=C(c1ccccc1Br)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 13083273 UXDUIHDTEXRRJG-UHFFFAOYSA-N 493.365 3.758 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1nc(-c2cccs2)no1 13114267 SFSDEPMMFDZGMW-UHFFFAOYSA-N 490.607 3.943 0 40 JHAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13150813 BYCLFDUZOORTEG-VWLOTQADSA-N 490.560 3.636 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499497 BOJOBVNAGZUQDZ-HSZRJFAPSA-N 492.580 3.831 0 40 JHAB CCC[C@H](C(=O)NC(C)(C)CC)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502770 RNIRPRGTEXCMJY-HXUWFJFHSA-N 479.668 3.529 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)cc1 13585540 LJDWDDXRVWYPST-UHFFFAOYSA-N 493.629 3.543 0 40 JHAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1C 13856725 OOCDBKCLADHBDV-MRXNPFEDSA-N 463.317 3.530 0 40 JHAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14158213 HHCNVXNXAHZRMX-RUZDIDTESA-N 466.513 3.529 0 40 JHAB COc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1N1C(=O)c2ccccc2C1=O 16228099 RYYNZLVTFFKZII-UHFFFAOYSA-N 491.525 3.640 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCOCC4)n3)cc2)c(C)c1 17025998 XWAYHWMHZMAUAP-UHFFFAOYSA-N 453.568 3.783 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 20007507 ZVLZLBUBXDESFX-FQEVSTJZSA-N 460.502 3.810 0 40 JHAB COc1cc([C@@H]2CC(=O)c3cnc(N4CCN(c5ccc(F)cc5)CC4)nc3C2)cc(OC)c1OC 20101929 OXNDOGAEVPJPQE-KRWDZBQOSA-N 492.551 3.881 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 20239235 SCRGSEUPZYMQAZ-OAHLLOKOSA-N 457.017 3.553 0 40 JHAB CN(C(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)C1CCCCC1 20453080 KVLWYWKOANIWHK-UHFFFAOYSA-N 457.434 3.782 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CCSc2ncnc3c2cnn3C)c2ccccc2)cc1 21754729 NVKHIWPGINVZQU-HXUWFJFHSA-N 453.593 3.874 0 40 JHAB CCC(=O)Nc1ccc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 22448799 VXYFQRVLHVJTEO-UHFFFAOYSA-N 458.461 3.592 0 40 JHAB COc1cccc([C@@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(c3ccccn3)CC2)c1 22698066 LOADSIXSNJDKJF-NDEPHWFRSA-N 497.599 3.621 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c(C)c1 23155346 ABXFCBRNTKBIOM-UHFFFAOYSA-N 473.614 3.500 0 40 JHAB Cc1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C 26113929 BGMFSUCQUCSOMV-UHFFFAOYSA-N 482.587 3.623 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1Br 30498619 XGUDFSQHBSLYED-UHFFFAOYSA-N 453.402 3.922 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1 30861047 HLFIIGGLOQJEHE-CQSZACIVSA-N 468.597 3.518 0 40 JHAB O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 32622163 BDNMBNRSZPYUJB-HXUWFJFHSA-N 469.925 3.570 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 32640071 CFCLPPGUNVHERP-RTBURBONSA-N 464.012 3.616 0 40 JHAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 32960711 YNHGULKIIBMYCS-FQEVSTJZSA-N 479.002 3.909 0 40 JHAB COc1cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc(OC)c1OC 33325910 PGDXGPUKDSSHBV-LJQANCHMSA-N 499.589 3.805 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)ccc1C 35362417 PAWANFWQAQXBLT-NRFANRHFSA-N 461.634 3.612 0 40 JHAB COc1ccc(OC)c([C@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)c1 35671872 KPILIFNXHHDUIK-INIZCTEOSA-N 486.619 3.747 0 40 JHAB O=C(COc1nnc(SCC(=O)Nc2cc(F)ccc2F)n1C1CC1)Nc1cc(F)ccc1F 36396496 RJUHKUQNHPFQEE-UHFFFAOYSA-N 495.458 3.918 0 40 JHAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCCN3CCOCC3)o2)cc1 39843940 YOFQUZCJYGRRJD-UHFFFAOYSA-N 455.580 3.925 0 40 JHAB Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCN(Cc2ccco2)CC1 39997037 CDYJSJCEDWQBER-UHFFFAOYSA-N 463.563 3.654 0 40 JHAB O=C(Nc1cc(-c2ccccc2)nn1[C@H]1CCS(=O)(=O)C1)c1cc(-c2cccs2)on1 41155070 ILJHHYUCNCDCDU-HNNXBMFYSA-N 454.533 3.879 0 40 JHAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 48274628 UPQNHEFGIPOFPQ-SJORKVTESA-N 457.470 3.774 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccccc4)cs3)CC2)o1 62569701 AQBSNGYXZHRZQJ-UHFFFAOYSA-N 489.575 3.619 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 65150989 GEUFZSRHJPLINY-UHFFFAOYSA-N 497.964 3.652 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205107 CWHKSICRFCASSF-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)cc1Cl 71772545 PVUXNDNPUMTYPB-INIZCTEOSA-N 488.997 3.560 0 40 JHAB CN1CCN(C(=O)C[C@@H](c2ccncc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96115299 OMPGSDXZZQULSS-FQEVSTJZSA-N 485.540 3.562 0 40 JHAB biogenic O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 100819999 FMMVFZRWZRPDAR-WOJBJXKFSA-N 469.607 3.565 0 40 JHAB CCCCN(Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S)[C@H]1CCS(=O)(=O)C1 103508616 RGWPOIAXWLACFE-IRXDYDNUSA-N 470.686 3.568 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 223075219 ZBGDERLAOPNYQZ-UHFFFAOYSA-N 487.390 3.627 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 223362819 ZYFSOTSMKOSVTD-UHFFFAOYSA-N 472.748 3.982 0 40 JHAB Cc1cccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1C 223503860 QJKOWIYSAUACQW-UHFFFAOYSA-N 462.622 3.852 0 40 JHAB C[C@@H](C(=O)NCCOc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779421 ZORICDRETDMSDG-IBGZPJMESA-N 454.548 3.829 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 224233562 GMBPYKHTRKDWPM-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 224470573 SSBZXOQZZAVHET-DEOSSOPVSA-N 456.608 3.564 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224619640 CYDRXSSNPGGUQG-JOCHJYFZSA-N 464.031 3.797 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224632380 FWOJRUOCWAPUQF-OAQYLSRUSA-N 494.057 3.805 0 40 JHAB Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC2CCCCC2)c1 224724688 PFZKPOLNKSAXRA-HUVFLSCGSA-N 479.621 3.502 0 40 JHAB CC(C)c1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224813810 MXRKHWPFRDEAPD-UHFFFAOYSA-N 457.640 3.878 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(Cl)cc2)cc1 225241942 ZBHAEMOMADUVFA-HXUWFJFHSA-N 486.977 3.800 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)s1 225813234 XBRYFKUEQZZEAY-UHFFFAOYSA-N 455.414 3.752 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCc3cc(Br)ccc32)c(C)c1 226037433 HLQTUJRKJLJSIX-UHFFFAOYSA-N 451.386 3.584 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)cc1OCc1ccccn1 257298335 RLGCHVCISMBLSZ-FQEVSTJZSA-N 472.545 3.648 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 260812992 NZKGVDGKKUWRJO-IQGLISFBSA-N 496.585 3.846 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)c(C)c1 408561874 WLDZOCHWTZPRHO-NRFANRHFSA-N 473.614 3.500 0 40 JHAB COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCCCOC(C)C)cc1 408582569 XCKDBRBWSYHTQT-UHFFFAOYSA-N 486.956 3.557 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 408618018 ISOWIZLSKRFMFN-UHFFFAOYSA-N 455.511 3.927 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccccc2)cc1 408624294 SDJPYXCOIYBUFX-UHFFFAOYSA-N 452.576 3.635 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 408704126 JXKGCPCQOOPIBC-UHFFFAOYSA-N 476.551 3.557 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)cc2)cc1 408923460 XZWXFCUCZXTJPO-UHFFFAOYSA-N 471.604 3.502 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409155845 DITYJYJJDFPXAK-OAQYLSRUSA-N 451.596 3.834 0 40 JHAB O=C(NCc1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 516355792 QQHSMSWAMBZSBN-JWQCQUIFSA-N 485.540 3.676 0 40 JHAB CN(C[C@H]1CCCO1)c1nnc(COc2ccc(C(C)(C)C)cc2)n1CCN1CCN(C)C(C)(C)C1 1503640264 NEQGKOOCGUEBFQ-XMMPIXPASA-N 498.716 3.796 0 40 JHAB Cc1cc(S(=O)(=O)N2CCC[C@@]3(CCCN(Cc4ccnn4C)C3)C2)c(C)cc1Cl 2056223613 WGTDXVORQFWZSF-JOCHJYFZSA-N 451.036 3.757 0 40 JHAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3N2)cc1OC 647320 HORBZFFNOVIHPI-YLJYHZDGSA-N 492.502 3.875 0 40 JHAB O=C(Nc1ccc(I)cc1)[C@@H]1CSCN1C(=O)OCc1ccccc1 862019 OHEOOEBZGQEBGP-INIZCTEOSA-N 468.316 3.941 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3Cl)cc2c1 918148 ZYNKUCMXBVLRFD-UHFFFAOYSA-N 469.950 3.976 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1376189 ULXMJIFNIKMFRE-VWLOTQADSA-N 484.491 3.649 0 40 JHAB COc1cc(-c2noc(CCCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc(OC)c1OC 2362679 PMXMYNSLAHPQOL-UHFFFAOYSA-N 454.483 3.682 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCC[C@H]4C)nnc23)cc1 3492153 BUPJRUNUOCXYSO-GOSISDBHSA-N 461.591 3.894 0 40 JHAB NC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1 6146969 GXENGOOEFPOKDV-UHFFFAOYSA-N 474.336 3.601 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C(=O)C[C@]2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1 8685804 OCUZWZQFBNYAHI-SRUCCPAXSA-N 495.645 3.965 0 40 JHAB aggregator Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 8725691 LKDQQOZQHMPALC-UHFFFAOYSA-N 473.414 3.733 0 40 JHAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 8738819 WQZLLYQIRHNZTI-LNRXMEIDSA-N 455.518 3.889 0 40 JHAB COc1cc(Br)c(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1OC 8772344 WXZZRVFZVFMTSV-ZDUSSCGKSA-N 476.414 3.898 0 40 JHAB COc1ccc(CNC(=O)Cc2csc(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 8851398 KMXAJXRGSAMBMY-UHFFFAOYSA-N 457.577 3.750 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994833 AZGPWNUQWWVVQZ-RUZDIDTESA-N 462.550 3.996 0 40 JHAB CC(C)c1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)Cc2ccc(F)cc2)c2cccnc2)cc1 9007371 LTCJATKEDDEBFZ-QHCPKHFHSA-N 476.595 3.979 0 40 JHAB O=C(NCCn1ncc2c(=O)n(Cc3cccc4ccccc34)cnc21)c1cc2ccccc2o1 9016594 SKZQKPZXULYJOH-UHFFFAOYSA-N 463.497 3.971 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(OC)cc2)cn3CC)CC1 9119294 QWXJVLKXVOIUJO-UHFFFAOYSA-N 487.597 3.534 0 40 JHAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(OC)cc4OC)s3)CC2=O)cc1 9199577 LEYCJRMRNKSVAU-OAHLLOKOSA-N 452.536 3.891 0 40 JHAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc3c(c1)OCCO3)[C@H](NC(=O)c1ccccc1)C(=O)N2 9223932 UEZXABRJNOFVQT-RPBOFIJWSA-N 480.524 3.835 0 40 JHAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n1 9431784 PCQDVEHJXVLKST-CYBMUJFWSA-N 455.005 3.915 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(C(C)C)cc4)n3N)[nH]n2)cc1 9450435 JXVNLKDUTFWLCH-UHFFFAOYSA-N 463.567 3.912 0 40 JHAB Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)cc1)c(=O)n2CC(=O)c1ccccc1 9475030 CIPDZVSQIZUZJR-UHFFFAOYSA-N 481.961 3.760 0 40 JHAB O=C(NCc1ccccc1Cl)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 9591603 FUPSDWJVWUHZJA-DLBZAZTESA-N 470.403 3.604 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccccc2N2CCCC2=O)cc1)S(=O)(=O)c1cccs1 9595780 DOPVDEOSJICCRT-UHFFFAOYSA-N 485.587 3.718 0 40 JHAB CC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(-c4ccccc4)cn23)n(C)c1=O 9713390 XXBFQHKLQADZEL-OAHLLOKOSA-N 475.936 3.917 0 40 JHAB CCOc1cc(C(=O)N(c2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC 9833874 NJGLGWBFPKGVGW-LJQANCHMSA-N 463.527 3.979 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)CC1 10112589 MKCDIZGNNWVYSK-UHFFFAOYSA-N 464.971 3.783 0 40 JHAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10299475 YLGLTINLYQTQNX-UHFFFAOYSA-N 465.909 3.622 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(N2CCCCCC2)cc1 10889399 ZFIWOXKLFNWXHT-UHFFFAOYSA-N 477.392 3.859 0 40 JHAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 12310179 ALYKETAKWGWUGF-UHFFFAOYSA-N 475.556 3.691 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCC[C@@H](C)C3)cc2c1 12466193 JGWYDEYGIZZFEH-KOSHJBKYSA-N 458.566 3.783 0 40 JHAB CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc(CCCO)nn21 12468969 YWMBACIDQVRYSD-QHCPKHFHSA-N 463.538 3.538 0 40 JHAB O=C(CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCCO2 12569287 UJDKHDUZBLPGHN-UHFFFAOYSA-N 463.456 3.573 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1 12644796 YNBGKKDYQCSIES-YADARESESA-N 498.649 3.970 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c1 12774514 ZPRCGVKIAOXEJI-HXUWFJFHSA-N 466.003 3.764 0 40 JHAB CCc1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 13059677 UOFZLWDDDKIFIA-FQEVSTJZSA-N 457.640 3.556 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)[nH]1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13394823 VDIMDAHQCHVMHV-KRWDZBQOSA-N 455.927 3.511 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC 13497083 UQRPVARRWZHLEW-SANMLTNESA-N 493.608 3.877 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1 13501261 MGGYRXCPHXVFOH-UHFFFAOYSA-N 458.562 3.809 0 40 JHAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1 13882383 YHJCVNDRHXWDDB-JOCHJYFZSA-N 460.559 3.930 0 40 JHAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 14129018 XUVPIKAVVCLRMS-QFIPXVFZSA-N 467.323 3.955 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1 14360118 GFMDBDNPIKKMBP-UHFFFAOYSA-N 487.512 3.870 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 15014134 GICOSEUCOKLLPC-SJBKTWHCSA-N 463.578 3.524 0 40 JHAB Cc1cccc(CN2C(=O)[C@]3(c4ccccc42)N(c2cc(C)cc(C)c2)C(=O)CS3(=O)=O)c1 15728277 ZHKNKQASSLCJFM-AREMUKBSSA-N 460.555 3.773 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccccc3n2)cc1 16048079 VUOPUWPBYBUVFU-SFHVURJKSA-N 477.571 3.630 0 40 JHAB COc1ccc(CCNC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)cc1OC 16840338 LLOVFFFARZANSG-UHFFFAOYSA-N 488.544 3.558 0 40 JHAB Cc1ccccc1C(=O)Nc1ccc(I)cc1C(=O)NC[C@H]1CCCO1 19908588 VZHTXNWTEARCOF-OAHLLOKOSA-N 464.303 3.761 0 40 JHAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3c(C)cc(C)cc3C)ccc2s1 20013161 BKUIWDVPQHKMEC-UHFFFAOYSA-N 460.577 3.872 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1 20060896 QRFQOPXXZTZVDU-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)cc1 20489706 QCYYDTXQSCMYBX-UHFFFAOYSA-N 465.575 3.880 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 20609343 AIOYSEPZDTVTPA-VOMPUTFMSA-N 488.487 3.539 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12 20675408 UDKBLNLGECMRIC-NHCUHLMSSA-N 467.522 3.675 0 40 JHAB C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)C[C@@H](C)O1 21060581 KJSJELKVROBGQZ-HZPDHXFCSA-N 498.020 3.898 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)sc2c1CCCC2 21149767 AKPRZZRNFBXRLH-UHFFFAOYSA-N 494.610 3.733 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1 22259534 GMDMTFDSXIDTAL-AWEZNQCLSA-N 455.349 3.936 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 22273678 ZSLDNMSRFAAQFS-UHFFFAOYSA-N 478.876 3.940 0 40 JHAB CCOc1ccccc1N1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 23956491 IDVBORJAGQTZKI-LJAQVGFWSA-N 484.600 3.855 0 40 JHAB O=C(Nc1nc2ccccc2[nH]1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 24582934 BJSJVRNVOXVOER-UHFFFAOYSA-N 464.503 3.777 0 40 JHAB O=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608473 AZPADKJRVPMVHG-UHFFFAOYSA-N 467.056 3.931 0 40 JHAB C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)o1 29885071 JJIKCIPJCIGKEX-RDTXWAMCSA-N 452.523 3.741 0 40 JHAB COc1ccc(OC)c(N2C(SCc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640955 PHBCEXVFIPUVSV-SJLPKXTDSA-N 452.985 3.632 0 40 JHAB COc1ccc(C=O)cc1CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1 32931630 LIKCLESBKIFAGY-UHFFFAOYSA-N 456.543 3.530 0 40 JHAB Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2n1 32932509 XDKDGAOHASCKDT-UHFFFAOYSA-N 478.496 3.892 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](CC(C(=O)OC1CCCCC1)C(=O)OC1CCCCC1)C(=O)O 34579517 FUMSKGBVMLFCGO-SFHVURJKSA-N 455.548 3.722 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 35380248 HOPHGBVKYWOTFF-AREMUKBSSA-N 493.629 3.913 0 40 JHAB CCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nnc12 35532053 RCVOCZASQSRICK-UHFFFAOYSA-N 473.580 3.654 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F)C(=O)OC 36576220 KGOQUXBMIMUHTA-LSKLOWJMSA-N 467.339 3.556 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)sc2c1CCCC2 38857864 VQMKIOMFDSWNAP-INIZCTEOSA-N 499.010 3.623 0 40 JHAB CN1CC(S(=O)(=O)c2ccccc2)=C[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 39929403 OBEIGWGIISAECN-RPWUZVMVSA-N 453.585 3.873 0 40 JHAB O=C(CCCNC(=O)c1cccs1)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 39969259 ZHLTXDOMNNVYOE-UHFFFAOYSA-N 479.530 3.976 0 40 JHAB Cc1cccc(NC(=O)[C@@H]2CCCN(c3nc(CN4CCOCC4)nc4sc(C)c(C)c34)C2)n1 40149371 OVYYWJHZJDGELS-LJQANCHMSA-N 480.638 3.699 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4cccc(C(F)(F)F)c4)nc3s2)cc1 41089859 AYNMFYCFZFMXOT-UHFFFAOYSA-N 474.464 3.840 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)CCn2nc(-c3cccc(Cl)c3)ccc2=O)CC1 41252005 VIPJTILBORJEHW-UHFFFAOYSA-N 466.969 3.701 0 40 JHAB COc1ccccc1N(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(=O)(=O)c1ccccc1 44857255 RWEFTWIKXVDZLK-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 57054082 MHHNHKYSYWAIOD-QGZVFWFLSA-N 480.565 3.511 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2CCN(c3ccccc3O)CC2)c2c[nH]c3ccccc23)cc1 57270686 KYFBEBFWBCHKIL-XMMPIXPASA-N 484.600 3.952 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3OC)n(Cc3cccs3)c(=O)c21 64817532 UXANGTTXYNBZQD-UHFFFAOYSA-N 469.592 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(Cl)ccc3OC)Oc3ccccc32)cc1 64986289 XMLWCEYLHRKVIP-QFIPXVFZSA-N 488.949 3.952 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(-n3nc(C)cc3C)c(OC)c1)C=C2 96232476 IEMRXMRODIUGBB-UHFFFAOYSA-N 476.533 3.509 0 40 JHAB CCOc1cc(/C=c2/s/c(=C\C(=O)c3ccc(OC)cc3)[nH]c2=O)ccc1OCc1ccccc1 105630536 KWBREWHBPASGDT-DWSYLPIJSA-N 487.577 3.915 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1C 145590827 DSTUKEGYIWZFRT-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(C)cc1 218340661 NKXGHDZXRMARHC-RBUKOAKNSA-N 450.940 3.701 0 40 JHAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 222929890 NAZFRBPQYQZEJB-GOSISDBHSA-N 464.493 3.667 0 40 JHAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 223784282 IQTKFRRLDJOTFO-UHFFFAOYSA-N 480.586 3.791 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223802143 WCNFCCYTQUFPJJ-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223809681 AQSPUFFBADJLJM-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223956720 KTCKABGOJJCQEM-LJQANCHMSA-N 469.003 3.705 0 40 JHAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 224198982 FKEQYDFZOJSCJQ-UHFFFAOYSA-N 485.433 3.868 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224805277 CYXKJCITSNLTBZ-IBGZPJMESA-N 494.057 3.830 0 40 JHAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc21 224930173 BLBKXDMFFJTLIG-UHFFFAOYSA-N 460.968 3.958 0 40 JHAB COc1ccc2c(c1)OC1(CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC1)CC2=O 225820341 ANXTXDUQAABDPZ-UHFFFAOYSA-N 451.928 3.546 0 40 JHAB C[C@]12C[C@@H](c3ccccc3)C[C@](CO)(CC[C@@H](NC(=O)C3(c4ccccc4F)CC3)[C@@H]1O)O2 257309333 UANSVUSELKJGAR-OPWKWRSDSA-N 453.554 3.581 0 40 JHAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)CC1 257323137 WIXCJFSDECVNMJ-MHZLTWQESA-N 465.569 3.704 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260936556 YVZBRPUEDNGQSH-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261011323 ULIYCGFELKPUGQ-MOPGFXCFSA-N 494.057 3.601 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 261030603 XDNJWSGCDIERHY-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB O=C(c1nc([C@H]2CCCN2C(=O)c2ccccc2)n2ccccc12)N1CCN(c2ccccn2)CC1 306130402 JFFBORQFTTVQLU-HSZRJFAPSA-N 480.572 3.669 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccc(C)cc1 408562996 HLQJWVBGKNMQKC-UHFFFAOYSA-N 492.601 3.582 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(C(=O)OC)c1 408606615 LCQNHOSZMUVEIK-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB O=C1CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 408622237 VEJFNEBNSCVILE-UHFFFAOYSA-N 455.923 3.521 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)OC)cc2)C2CCCCC2)cc1 408622547 PDLNIHUXTOQNCA-UHFFFAOYSA-N 474.579 3.834 0 40 JHAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)CC1=O 408645484 UVVPSPKFFLFLCM-WTGSLCBHSA-N 472.541 3.903 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408652449 ONXOJBDAZPCCHZ-VQPPSCEASA-N 466.921 3.786 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC 409106509 NTDCUVXRRREBPB-WOJGMQOQSA-N 457.914 3.977 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409248126 KCJWHLLPLTUXOM-PXLXIMEGSA-N 457.486 3.806 0 40 JHAB O=C(O[C@@H]1C(=O)N(c2ccccc2Br)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409297503 LJLWBBLAJMZDNV-PMACEKPBSA-N 494.297 3.774 0 40 JHAB C=C1c2cc(OCCOC)cnc2C=CN1[C@H](C)c1nnc2c(F)cc(-c3cnn(C)c3)cn12 521205783 WKIALOXOAZXGMG-MRXNPFEDSA-N 461.501 3.707 0 40 JHAB O=C(NCc1cccnc1)c1ccc2c(c1)[C@H](C1CCN(C(=O)Cc3cccc(F)c3)CC1)C(=O)N2 585113206 CINAKJXNHRJWQN-SANMLTNESA-N 486.547 3.668 0 40 JHAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)CC[C@@H]2O)c1 585288241 ZDIRRBBQWLZCKE-MRLUPLGUSA-N 460.014 3.914 0 40 JHAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)C1 2037814202 NNWOEQRWZWWOMX-DHIUTWEWSA-N 471.605 3.921 0 40 JHAB CC(C)c1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)N(CC4CC4)C3=O)C2)on1 2037879020 CRMCYCADEDQLDB-VIICAESSSA-N 451.567 3.765 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)CC1 717955 PYUKDSVLCPZRIV-UHFFFAOYSA-N 480.380 3.909 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)cc2c1 911826 VJOJGIAHJJNDTR-OSPHWJPCSA-N 476.556 3.922 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@@H]3C)cc2c1 1224740 MVDWLBOOVPOSQJ-HMHJJOSWSA-N 470.577 3.851 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5ccccc5C)C4)nc32)c1 1333964 YEFMPRPCNAGXBH-IBGZPJMESA-N 456.550 3.508 0 40 JHAB COCCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2404190 GUPBITWYUGGANA-UHFFFAOYSA-N 451.335 3.953 0 40 JHAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCc1ccccc1 2632577 ZCESXYUTRKWOEQ-UHFFFAOYSA-N 473.602 3.711 0 40 JHAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1 2804136 WGIVNQVLMWMPHY-UHFFFAOYSA-N 451.286 3.642 0 40 JHAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(c2ccccc2F)CC1 3215287 WBKDFRVSXJZRHX-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 3415865 LFLIDKYITKFCGT-UHFFFAOYSA-N 489.601 3.559 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 6245293 QBPFIRQHWBQZAY-GOSISDBHSA-N 482.558 3.920 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1 6545108 CPXZABARYSMZRB-MTGKDYNDSA-N 483.387 3.561 0 40 JHAB O=C(Nc1ccccc1)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)COc3ccccc3)C1)C2 8300341 RPUCRFVSXZHNJT-RBUKOAKNSA-N 458.518 3.517 0 40 JHAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(NC(C)=O)cc2)cc1 8591148 GRQUVXSIMZHDAX-VWLOTQADSA-N 493.585 3.798 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)C2=O)cc1 8745964 FASNTHUMBWTHSO-YADARESESA-N 491.588 3.680 0 40 JHAB C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8826280 XPGNANWZWRLFBK-CQSZACIVSA-N 485.616 3.763 0 40 JHAB COc1ccc(CN2C(SCc3ccccc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 8991485 OFHRDHVLNFOBBR-ROUUACIJSA-N 467.012 3.628 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9076154 NTTAYCFDLDWONE-WZYRSQIMSA-N 470.916 3.857 0 40 JHAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2cc(C)n(CC(F)(F)F)c2C)C1=O 9125525 KTLREFSKGZQCOJ-OAQYLSRUSA-N 451.445 3.716 0 40 JHAB CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc1 9126281 CKLYFVJHXQDDCF-UHFFFAOYSA-N 457.577 3.642 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)CC2=O)c1 9197100 GWIVUGCZENPCBY-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1oc2c(F)cccc2c1C 9222548 DGFHVBZLVYKSFM-UHFFFAOYSA-N 462.499 3.552 0 40 JHAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4C)ccn3n2)cc1OC 9321271 LWMIJZWKJCHLMK-UHFFFAOYSA-N 452.898 3.781 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 9324020 VVMMLHDGDJYNGG-HYARGMPZSA-N 475.476 3.945 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1C(=O)N1CCCC1 9356534 WCEJFSXGDGBLTH-UHFFFAOYSA-N 493.585 3.662 0 40 JHAB Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1S(=O)(=O)N1CCOCC1 9378722 PGLOUILYZPREAS-UHFFFAOYSA-N 476.558 3.607 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)ccc2C)cc1 9468779 IPXFOPQRXLRBRX-QHCPKHFHSA-N 496.585 3.709 0 40 JHAB CC[C@@H](C)NC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(OC)cc1 9469210 WTQJCPNIWCVTBI-IAGOWNOFSA-N 474.631 3.539 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3o2)c1 9507946 MRAXUEOHJZKYJE-UHFFFAOYSA-N 457.552 3.552 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9514739 QEHMZJZYSWOCDT-SIKLNZKXSA-N 488.581 3.751 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)c(C)c1 9533542 BUOFDQIXPHLPGA-UHFFFAOYSA-N 487.441 3.539 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N(CC(=O)Nc3ccccc3)Cc3ccco3)cc2)CC1 9544748 XLJDHHQTJYEQKQ-UHFFFAOYSA-N 495.601 3.981 0 40 JHAB C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9634606 PYHICOKLHPTFSI-MIOHMZDASA-N 492.450 3.854 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccc2N2CCCCC2)cc1 9635476 QCHLWQBWASKEPK-UHFFFAOYSA-N 457.596 3.919 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 9644908 IXACRLLWJWPMCH-UHFFFAOYSA-N 471.623 3.531 0 40 JHAB CC(C)[C@@H](NC(=O)Cn1cnc2ccc(Br)cc2c1=O)c1ccc2c(c1)OCCCO2 9783308 AOCCNZWTBJTIRM-JOCHJYFZSA-N 486.366 3.834 0 40 JHAB O=C(Nc1nnc(-c2cccs2)o1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186929 DKYGXBFXBLFLRK-UHFFFAOYSA-N 458.974 3.552 0 40 JHAB CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)N2CCN(c3nccs3)CC2)c(Cl)cc1Cl 10270614 ODZYXICODVQZEF-CYBMUJFWSA-N 491.466 3.879 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1 10273795 OVFZZPWGKGRUPD-XMMPIXPASA-N 482.945 3.510 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(C(=O)OC)cc1 11119437 BFKPYDSOEXOAPP-UHFFFAOYSA-N 450.516 3.850 0 40 JHAB O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)N1CCCc2ccccc21 11758549 BULACEDZJCDRGO-UHFFFAOYSA-N 450.955 3.995 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12323174 SOIOSQZXXAPXKX-LJQANCHMSA-N 459.506 3.617 0 40 JHAB O=C(Nc1ccccc1C(=O)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccco1 12388260 WYRIFDIKNOMCRN-UHFFFAOYSA-N 475.501 3.566 0 40 JHAB COc1cc(-c2nnc(SCc3ccon3)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC 12418825 YLSYNZDUPGVYDW-UHFFFAOYSA-N 468.491 3.969 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3cccc4ccccc34)C1=O)O[C@@H](C)C2 12568966 GAZQVSVMMXBFPF-YMGMXPECSA-N 487.556 3.645 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4nc(N)nc(Nc5ccc(C)cc5)n4)C3=O)ccc2c1 12634673 QNIRQWBSIIUIKT-SANMLTNESA-N 483.532 3.635 0 40 JHAB COc1ccc(-c2cc(CN(C)C(=O)[C@H](C)NS(=O)(=O)c3c(C)c(C)cc(C)c3C)on2)cc1 12751827 FDIATCBHOONITP-IBGZPJMESA-N 485.606 3.909 0 40 JHAB CC(C)C[C@@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)O 12764507 HCZVLPPFOIKRJI-OAHLLOKOSA-N 452.964 3.553 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)c1cccc(Cl)c1 12782006 WGNYRWBQCFYOQS-FKIZINRSSA-N 464.747 3.747 0 40 JHAB COC(=O)c1ccc(OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c(OC)c1 12792129 FUTIYVBNALYKKX-UHFFFAOYSA-N 469.515 3.927 0 40 JHAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12795208 UIWIMZGXYYMIPD-MRXNPFEDSA-N 490.589 3.820 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1 12797424 KXHHJWPWOLVXCR-UHFFFAOYSA-N 452.536 3.570 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12815843 YILQSTHSPZQSBE-UHFFFAOYSA-N 452.363 3.930 0 40 JHAB C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N(C)CCOc1ccccc1F 12817239 WMUUNUORDIHVGF-QGZVFWFLSA-N 498.020 3.992 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4Cl)o3)CC2)cc1 12867897 NSXQLGJLMHTDET-UHFFFAOYSA-N 473.982 3.769 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC2CCN(C(C)C)CC2)c1 12898493 FDVNKSXTSOOWJL-UHFFFAOYSA-N 466.003 3.752 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12941224 IQOMVIWLIDDGJA-UHFFFAOYSA-N 478.014 3.544 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccccc1S(C)(=O)=O)CC2 12987163 BPMUBOQQTSAZFP-SANMLTNESA-N 480.586 3.694 0 40 JHAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O[C@H](c1cc(F)cc(F)c1)C(F)(F)F 12987541 AEZKTYFBPNSXND-MRXNPFEDSA-N 452.401 3.548 0 40 JHAB CC(C)(C)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc(C(C)(C)C)c1O 13001547 CGKOFEIHMPPFHZ-UHFFFAOYSA-N 494.679 4.000 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCN(Cc2ccccc2)CC1 13120563 OAQVJBLXTPUUHC-UHFFFAOYSA-N 450.589 3.531 0 40 JHAB CC[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496007 MWYLEPZXTMOSQZ-JOCHJYFZSA-N 452.603 3.972 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 13507110 SAJPLUOQXUGLDQ-RUZDIDTESA-N 475.545 3.851 0 40 JHAB COc1ccccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccc(C)cc1 13674868 FIAVJQPSUUEMKA-UHFFFAOYSA-N 473.639 3.581 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)CC2)cc1 13729698 IDFPNQIQALAXGI-UHFFFAOYSA-N 477.026 3.559 0 40 JHAB CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)NN2C(=O)c3ccccc3C2=O)c1 13955040 ZIWFIJBJMIIIOX-UHFFFAOYSA-N 464.522 3.597 0 40 JHAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4sccc4[C@H]3c3cccs3)c2)CC1 14067711 ZDKWDPCEQQVOKO-QFIPXVFZSA-N 487.672 3.534 0 40 JHAB CN(c1ccc(-c2csc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)n2)cc1)S(C)(=O)=O 15611941 WYCYXRDJTLOFDP-UHFFFAOYSA-N 484.603 3.514 0 40 JHAB O=C(Cc1ccccc1)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O 16478584 WMPDKSWVMFLIJZ-UHFFFAOYSA-N 472.158 3.966 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)N1CC(=O)Nc2ccccc21 18523228 HHYQUBPEEPXZJG-WAIKUNEKSA-N 470.481 3.671 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1 19222113 BEGDVYDUTFDTCI-UHFFFAOYSA-N 452.530 3.732 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N=C(O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 20113609 BTRFMWIQOUHVAV-YDZRNGNQSA-N 453.292 3.779 0 40 JHAB biogenic CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 20458410 HODHJCPLAVALEE-UHFFFAOYSA-N 460.502 3.875 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1c2ccccc2Oc2ccccc21 21307998 CBHVJGPMNJTTEB-UHFFFAOYSA-N 450.516 3.584 0 40 JHAB O=C1c2ccccc2C(=O)N1CCN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 21392869 WQYQNXDDBXIJJK-UHFFFAOYSA-N 452.864 3.562 0 40 JHAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853606 ONWAURDEYXAAGP-MRXNPFEDSA-N 479.400 3.796 0 40 JHAB O[C@@H](COCCC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22912798 AJWWGUUASYXBQU-ICSVULDUSA-N 456.627 3.517 0 40 JHAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3Cc4ccccc4O3)cc2Cl)c1 22975121 NSDOQLVBMXQTRT-NRFANRHFSA-N 470.934 3.938 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 23483115 CKIROOZCHBHPOL-JKSUJKDBSA-N 457.575 3.835 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1 23652111 BMPBZOTYLYZXIS-UHFFFAOYSA-N 467.385 3.887 0 40 JHAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCN(c2ccc3nnnn3n2)CC1 25527524 WCQDJFVIPRUQPV-UHFFFAOYSA-N 456.535 3.651 0 40 JHAB Cc1nc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)sc1C(=O)N(C)C 28227642 KJGPBLUIAWPMBR-UHFFFAOYSA-N 466.361 3.623 0 40 JHAB COc1ccc(NC(=O)C[C@@]23CSc4[nH]c(=O)sc4[C@H]2c2ccccc2OC3=O)cc1 28295102 JESMVVIDMFNJPF-VGOFRKELSA-N 454.529 3.617 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)NC[C@@H](O)c3cccc(Cl)c3)c2)c1 31993008 QVVBUSQMZSTHTK-JOCHJYFZSA-N 470.909 3.779 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cccc(I)c1 33453675 ASNUACLHHIBDET-LFIBNONCSA-N 478.311 3.758 0 40 JHAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nc(N)c4c5c(sc4n3)C[C@H](C)CC5)n21 40114226 YVSNLGZMKYJTDL-GFCCVEGCSA-N 477.619 3.894 0 40 JHAB O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccc(Oc2ccccc2)cc1 40478230 BBRDUSBUYWAHFF-UHFFFAOYSA-N 470.464 3.606 0 40 JHAB Cc1ccc(OCC(=O)NCc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)c(C)c1 41077180 WODBBEFFQTYJDM-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)N[C@@H](C)CCc2ccccc2)c1=O 57493502 FDIIDMYDFSWFOU-KRWDZBQOSA-N 465.550 3.799 0 40 JHAB CCN(CC)[C@H](CNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)c1ccsc1 57885648 GIBCQABHCFZPFG-LJQANCHMSA-N 450.008 3.542 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 62291323 AVUBYUQQBRDZSZ-VWNXMTODSA-N 484.597 3.810 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(CCc2ccccc2)CC1 62333888 BWVWBFSGEJJRKC-UHFFFAOYSA-N 490.069 3.905 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c(OC)c1 64985849 HKCCZVFERWHKBZ-XMMPIXPASA-N 482.558 3.916 0 40 JHAB O=C(OCc1cn2cc(Cl)cc(Cl)c2n1)[C@H]1CCCCN1S(=O)(=O)c1cccs1 69434874 DKDZXXGGZZMYEH-OAHLLOKOSA-N 474.391 3.989 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)cc1 100399145 MQOVICVDVFNPAU-VSDWSMLSSA-N 476.529 3.723 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H](C)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102088081 QTQJEBFRRPZPPX-DGMYZEMHSA-N 463.759 3.791 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2)cc1 107889935 UITDAWOODWHCGM-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O 199753885 KMESAVNRPDKZCQ-UHFFFAOYSA-N 498.465 3.799 0 40 JHAB in-vitro CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 222884275 HAVMJDFHDHIRBF-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1 223660354 AXYWXMQKDPPXIE-UHFFFAOYSA-N 450.626 3.522 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224130238 IZVBVSUWKAIEAG-XMMPIXPASA-N 499.677 3.936 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224609697 QFDJUWZFPAFMSV-SANMLTNESA-N 491.613 3.555 0 40 JHAB COc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224742224 DTHHXQIYTMGLTN-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225146601 WTCAUWGZMXOEGZ-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 225587845 YKABQQQMTLKPQT-HNNXBMFYSA-N 451.336 3.909 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2snnc2-c2ccc(Br)cc2)CC1 225785524 FKDWDMXGFOBOOU-UHFFFAOYSA-N 459.369 3.939 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)COc3cccc(N(C)C)c3)n2)nc1 257210203 BTQFLFRRWFLYRD-QHCPKHFHSA-N 459.550 3.846 0 40 JHAB C[C@]1(O)CCN(CC(=O)Nc2ccc(Oc3cccnc3)cc2)C[C@@H]1Oc1cccc(F)c1 257225347 FFVGASGWMJAVSP-ZCYQVOJMSA-N 451.498 3.856 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1 260746057 QSMMUQGULPHBJN-NRFANRHFSA-N 458.580 3.659 0 40 JHAB CC[C@](C)(O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 261515707 QRKTXOUBZSDKCE-KFVOPWENSA-N 451.607 3.857 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 408548783 VBWJKPOBQPUCPW-MRXNPFEDSA-N 470.422 3.805 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)cc1 408556482 DADUKQJTSNGACM-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB CC[C@H](C)NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408595176 UDESHFVHIQGRTF-HNNXBMFYSA-N 454.976 3.776 0 40 JHAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1 408597381 YWWDMDTZJRSJPK-MRXNPFEDSA-N 459.568 3.662 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408642599 PBYRXNGPXXLQKO-KLCOADPKSA-N 472.541 3.743 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cc3ccccc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 408733130 DXTPUIIFIDRKGR-PKTZIBPZSA-N 461.521 3.754 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O 409091476 USKQUPHJXYKIOC-VBEHJTROSA-N 471.487 3.570 0 40 JHAB O=C(O[C@H]1C(=O)N(c2ccccc2Br)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409297507 LJLWBBLAJMZDNV-WOJBJXKFSA-N 494.297 3.774 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c(Br)cc1O 409347262 NLKXWGOYYZFGDM-IUXPMGMMSA-N 493.335 3.847 0 40 JHAB O=C(c1ccc2c(c1)OCO2)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643579240 XQLFNTFAXCIHMS-UHFFFAOYSA-N 466.578 3.695 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)NCc1ccc(F)cc1)CC2 1549174844 SFQUDCYEQCZTTP-QHCPKHFHSA-N 480.584 3.606 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)NCc4cccc(OC)c4)c3)CC2=O)cc1 1889149102 GSYXHSBGAKTITB-FQEVSTJZSA-N 473.529 3.625 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@H]3C2=O)c1 857672 FOQLRPRGMFJKOB-XZSPVOHYSA-N 455.510 3.635 0 40 JHAB Cc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 991126 BHQJOBSMCBUMDA-UHFFFAOYSA-N 480.380 3.972 0 40 JHAB COc1cc(C(=O)N2CCN(c3nc(C)nc4sc(C)c(C)c34)CC2)cc(OC)c1OC 1377232 ZLUPUSLKENOUJM-UHFFFAOYSA-N 456.568 3.605 0 40 JHAB Cc1nn(C[C@@H](C)c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c(C)c1Br 2804083 JHONVPFKBLDEAJ-GFCCVEGCSA-N 451.332 3.843 0 40 JHAB COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2ccccc2OC)cc1 3402102 YDNYZAMAJGNJSA-UHFFFAOYSA-N 472.530 3.806 0 40 JHAB O=C(OC[C@H]1O[C@@H](F)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4802877 YQWZFUWVRLLLGK-BXXSPATCSA-N 464.445 3.989 0 40 JHAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NCc3ccccc3)n(C)n2)cc1 8635389 CSHAFDXSWGLQRB-ZDXQCDESSA-N 459.594 3.773 0 40 JHAB biogenic,in-vitro C[C@@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 8710789 GZWUJROHXHBCDQ-QGZVFWFLSA-N 465.579 3.783 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1 9127439 CLSXWXVRDJTJDB-DLBZAZTESA-N 486.615 3.934 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1cccc(C(=O)NC2CC2)c1 9157201 IPPLDSODMZNZLY-UHFFFAOYSA-N 467.522 3.700 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1 9219897 GDXXDFYPOIOBRL-QHCPKHFHSA-N 478.549 3.904 0 40 JHAB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9488153 YJLGBEQXPNVABZ-UHFFFAOYSA-N 470.591 3.938 0 40 JHAB Cc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519789 LHXPVMSPDXENAY-UHFFFAOYSA-N 467.591 3.765 0 40 JHAB O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NCCN1C(=O)CSC1=O 9562126 HERJEBQYTVTUKX-UHFFFAOYSA-N 489.962 3.585 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1Cl 9569027 VWHHLFDYEGWZPH-UHFFFAOYSA-N 457.918 3.856 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1 9633897 CSGQSHFVBXZFAW-UHFFFAOYSA-N 494.042 3.897 0 40 JHAB CC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(-c4ccccc4)cn23)n(C)c1=O 9713389 XXBFQHKLQADZEL-HNNXBMFYSA-N 475.936 3.917 0 40 JHAB O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1cc(=O)n2c3c(sc2n1)CCCC3 9956275 OXDPISRVJIFOTP-UHFFFAOYSA-N 487.990 3.976 0 40 JHAB Cc1ccc2nc(COC(=O)CSc3nc4ccccc4c(=O)n3CCC(C)C)cc(=O)n2c1 9984957 XFLFRDABWRSCNB-UHFFFAOYSA-N 478.574 3.594 0 40 JHAB Cn1c(=O)c2c(nc(Sc3ccc(F)cc3)n2CCSc2ccc(F)cc2)n(C)c1=O 10103091 VTODMKWLTWITLX-UHFFFAOYSA-N 460.531 3.655 0 40 JHAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)NC[C@H](c1ccco1)N1CCCC1 10219169 UKPROVNOQWAHNC-JOCHJYFZSA-N 459.612 3.766 0 40 JHAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 10330825 CRFVXCKUBWABCU-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O 10358319 TYYCYDZIKOMCDS-UHFFFAOYSA-N 466.003 3.972 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10444439 ZKTFVQCWXCOREQ-UHFFFAOYSA-N 497.551 3.982 0 40 JHAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10780924 NBGXAWMGGUXQDO-JOCHJYFZSA-N 455.986 3.906 0 40 JHAB COC(=O)[C@H]1CN(C(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)c2ccccc2O1 11067924 PGZVDFSDKOYYEU-OAQYLSRUSA-N 489.553 3.709 0 40 JHAB C[C@@H](NC(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1)c1ccc(S(N)(=O)=O)cc1 12534794 WVIRSODREMWQJX-MRXNPFEDSA-N 493.614 3.990 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 12681665 FGJATEGEWQRKFW-UHFFFAOYSA-N 470.554 3.750 0 40 JHAB CC(=O)N[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)C(C)C 12747851 FPMYVZCDZWTTRW-SFHVURJKSA-N 458.367 3.893 0 40 JHAB O=C(CN1CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1)Nc1ccc(OC(F)(F)F)cc1 12792388 BEDIGUQZSYEQSC-UHFFFAOYSA-N 464.419 3.602 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2cccc(C(F)(F)F)c2)C(=O)[C@]31C 12866570 YMSJSKULTIOYBO-QHCPKHFHSA-N 457.452 3.838 0 40 JHAB biogenic CCOC(=O)c1c(NC(=O)c2oc3ccc(F)cc3c2C)sc2c1CCS(=O)(=O)C2 12897534 PKMQONHVVJEQOI-UHFFFAOYSA-N 451.497 3.842 0 40 JHAB Cc1ccc(CN2C[C@H](C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 13000781 RHROKQAZBCEORN-GOSISDBHSA-N 472.383 3.512 0 40 JHAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13096693 MIOARYYHWYJIKD-LJQANCHMSA-N 466.584 3.692 0 40 JHAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(C)c(C)c4)c3)nc2s1 13368086 ZGOCZEVWBDITSH-UHFFFAOYSA-N 464.547 3.927 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)c(OC)c1OC 13567356 HVLXZZCFXOWRJI-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)c(OC)c1OC 13567360 ZZMHWKBIDGPXSO-OAHLLOKOSA-N 471.510 3.701 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 13613556 LHZNJQALJGWYRI-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CCOc1ccccc1CCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 13671325 QZCKNHDHFJQBFQ-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 13858210 CESKACTZXDAUDR-UHFFFAOYSA-N 466.987 3.504 0 40 JHAB CCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 16551499 ZRVVIXLANMBMBM-UHFFFAOYSA-N 476.046 3.591 0 40 JHAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)NC(=O)NCc1ccccc1 16723176 IQXCRDIZKVMYGL-AWEZNQCLSA-N 459.959 3.554 0 40 JHAB CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929938 UMPWUVYUQFDKBS-UHFFFAOYSA-N 452.576 3.920 0 40 JHAB CCOC(=O)c1ccc(-n2ccc3c(nnc4c(-c5ccc(F)cc5)c(CC)nn43)c2=O)cc1 19962742 ZJGXNTNTKMRAJO-UHFFFAOYSA-N 457.465 3.974 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 20234006 RRZFVZGLKLMTPI-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 20245192 JSEREDXIGVDVBZ-UHFFFAOYSA-N 457.527 3.656 0 40 JHAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)COc3ccc(Cl)cc3)nc12 20743836 HNSDAVUYIJAYQB-UHFFFAOYSA-N 491.997 3.711 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccc2c(c1)CCC2 22385747 MEUMDJKTFKVXMK-UHFFFAOYSA-N 463.603 3.583 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)cc1 22428658 AQQPIZYKGUHACC-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB O=C(CN1CCN([C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)CC1)NC1CC1 22793214 NGRBSBGIJWUCEF-QFIPXVFZSA-N 494.945 3.935 0 40 JHAB CC[C@H](C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O 23126934 YBHIBCHKGAHZBF-ZDUSSCGKSA-N 455.312 3.995 0 40 JHAB CCN(CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccccc1 23174875 KVOHWUGQJCFYRG-JOCHJYFZSA-N 479.593 3.565 0 40 JHAB O=C(N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)C1(c2ccccc2)CCOCC1 25007703 HSEKSZIEUABYIK-UHFFFAOYSA-N 466.969 3.783 0 40 JHAB O[C@H](COCCOc1ccc(Br)cc1)CN1CCN(c2cccc(Cl)c2)CC1 26780660 NRJNEBLIYDABAL-FQEVSTJZSA-N 469.807 3.681 0 40 JHAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)C1=O 31749072 VIZJCENXGXDEPR-AREMUKBSSA-N 473.533 3.554 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640849 ZTECALKXCFYQMX-FUHWJXTLSA-N 497.436 3.741 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccccc1COCc1ccccc1 32925795 PEDJXPREJADBCW-SANMLTNESA-N 478.614 3.796 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F)C(=O)OC 43735305 HEHPGQKXRRVNBK-ULFGMLNVSA-N 454.449 3.553 0 40 JHAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 44803807 PMZTVBUDHJPBRS-NRFANRHFSA-N 459.594 3.984 0 40 JHAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 44838926 SRKIYOKUAORYRB-UHFFFAOYSA-N 473.363 3.526 0 40 JHAB CC(=O)N1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc(C)cc2)CC1 44974579 PQVCNPYTVNMUFR-UHFFFAOYSA-N 459.955 3.805 0 40 JHAB Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1C 51316885 TVQUBYAPXKJWMD-UHFFFAOYSA-N 452.312 3.576 0 40 JHAB O=C(CN1CCN(c2ccc(F)cc2)CC1)N1CCc2[nH]c3ccc(Br)cc3c2C1 57058782 NFINUMVIQLJSFC-UHFFFAOYSA-N 471.374 3.776 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3C)c2=O)cc1 57428082 NDIMIGLQZSNUHF-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(C)c(C)c4)c3=O)n2)cc1OC 57511309 IGZFNJUGZXMILM-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640850 VNMALYLUAYMSHJ-XMMPIXPASA-N 476.581 3.632 0 40 JHAB CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)c2ccc(-n3ncc(C(=O)OCC)c3C)cc2)C1 58223824 OOGOXPZKVNNMMO-XLIONFOSSA-N 454.571 3.514 0 40 JHAB CCOc1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317557 ZMNBWKPZSUQMRZ-UHFFFAOYSA-N 478.471 3.696 0 40 JHAB O=C(CCc1nc(-c2ccsc2)no1)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 70038946 DEMZYDVBCDKUHI-UHFFFAOYSA-N 456.837 3.762 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)C2=O)cc1 100859233 KNFBOQNCFIDGFB-DMDYGQEQSA-N 492.539 3.666 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](C)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102088078 QTQJEBFRRPZPPX-XRNQKFEQSA-N 463.759 3.791 0 40 JHAB CSc1nnc(C)n1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 107674369 HDSYVACSALJGRH-UHFFFAOYSA-N 452.359 3.589 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223008035 QYDGYIXIUIBQII-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB COc1cc(N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c(OC)cc1Cl 223478790 AUWXHQKFMQBDNQ-INIZCTEOSA-N 469.003 3.926 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 223543022 SUCDCQXIVHUUJC-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1 223743854 LUVTVYWCLTYEOO-XZOQPEGZSA-N 478.574 3.585 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 223885211 TUIHSENQIPAQME-UHFFFAOYSA-N 454.548 3.817 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 224129001 DZJUBDKYPNIHKZ-JOCHJYFZSA-N 494.057 3.830 0 40 JHAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224277460 MQMLRBSSFOYBLN-MRXNPFEDSA-N 469.028 3.800 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)s1 224395872 OZIZAROYGGJSNI-UHFFFAOYSA-N 456.659 3.988 0 40 JHAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)C1 225252309 QCCMFWLCDSYRPP-IYSPOMMRSA-N 496.655 3.961 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 225484286 SOOJVJISJBDYER-IBGZPJMESA-N 494.057 3.665 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532679 APEAYTQRKGVEEH-GOSISDBHSA-N 487.597 3.928 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 226026590 PAOOQFRTVUICIQ-UHFFFAOYSA-N 456.539 3.684 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2nc1O)N(Cc1ccco1)C[C@H]1CCCO1 253499030 KUSFGJVCNVLKRQ-ZJSXRUAMSA-N 492.580 3.554 0 40 JHAB CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c4c(cnc3n2)C(=O)C[C@@H](/C=C/c2ccccc2)C4)C1 253564557 GQNNCBCSYXOVFM-VIBWXPCQSA-N 472.545 3.968 0 40 JHAB O=C(CC1CCN(C(=O)c2cccc(Cn3ccnc3)c2)CC1)Nc1ccc2nccnc2c1 257272194 NBKIMWGGGRVGJS-UHFFFAOYSA-N 454.534 3.756 0 40 JHAB COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408592985 LIPSPZZAGOAYMU-UHFFFAOYSA-N 483.377 3.819 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)ccc1Br 408658822 IZEJOBWESRGDQD-LJQANCHMSA-N 487.350 3.950 0 40 JHAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1)N1C(=O)c2ccccc2C1=O 408671161 YQKQQWWXIWDIES-QFIPXVFZSA-N 494.544 3.836 0 40 JHAB CCOC(=O)Cn1c(C)c(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)c2ccccc21 408808012 CTQDGHFCPYNUBY-UHFFFAOYSA-N 468.550 3.874 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br 408902528 JCRSEERRZKGIBQ-SXGWCWSVSA-N 493.766 3.815 0 40 JHAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409065121 HNWHZRNQJLZQLD-UHFFFAOYSA-N 468.911 3.544 0 40 JHAB CC(C)c1csc(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n1 524731767 JZZBASKEUQLUOD-HSZRJFAPSA-N 460.559 3.740 0 40 JHAB biogenic Cc1cc(Cl)ccc1OCC(=O)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 627349 PZEYMLUVEZJMDY-XIGIHCPSSA-N 472.928 3.951 0 40 JHAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CCOCC1 714864 FIRLGIFZYXJHFS-UKRRQHHQSA-N 459.266 3.778 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1O[C@H](C)C(=O)O 2098959 IOMQXOKVXRECFX-AXLWCPOOSA-N 470.503 3.531 0 40 JHAB CC(C)[C@@H](C(=O)OCC(=O)c1ccc(Br)s1)N1C(=O)c2ccccc2C1=O 2627461 KUSJTSBTBQUPIE-INIZCTEOSA-N 450.310 3.557 0 40 JHAB CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(=O)OCC)cc1 2718253 DDXXTTXZLYAUGJ-FQEVSTJZSA-N 458.580 3.753 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)nc3ccccc23)sc2c1CCN(C)C2 2746323 KFJQRPTVBIAWSH-UHFFFAOYSA-N 467.547 3.565 0 40 JHAB O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]1Cc1ccc(Cl)cc1 3105951 DFNXWGZKUZGYRW-ZDUSSCGKSA-N 475.254 3.756 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(O[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 3292078 FWLNJCMFHRCAOJ-QGZVFWFLSA-N 497.573 3.885 0 40 JHAB CC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)n2-c2cc(C)ccc2C)CC1 3345696 CSGVOOBNDFFYBR-UHFFFAOYSA-N 484.025 3.987 0 40 JHAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)COc4ccccc4)c(=O)n2C3)cc1 4277697 UNDPWUINTOVMBA-RBUKOAKNSA-N 488.544 3.526 0 40 JHAB biogenic,in-vitro CSCC[C@@H](NC(=O)C1CCC(C)CC1)C(=O)NCCCN1CCN(c2ccccc2F)CC1 4762590 WLNCBVQNMILBKN-YDPRHXJPSA-N 492.705 3.518 0 40 JHAB CSCC[C@@H](NC(=O)/C(=C\c1ccc(OC(C)C)cc1)NC(=O)c1ccccc1)C(=O)O 5220735 PCINREHAQSFCFW-LNKKFFRNSA-N 456.564 3.567 0 40 JHAB biogenic CCCCn1c(SCc2cc(=O)oc3cc(OC)ccc23)nc2cc(S(N)(=O)=O)ccc21 5992983 OCTFGXACXXAQLM-UHFFFAOYSA-N 473.576 3.891 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(F)cc1 6193388 OYTZWVZNDUHQLM-UHFFFAOYSA-N 484.597 3.979 0 40 JHAB COc1ccc(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCCCC2)cc1 8770535 UVSDCRRILWAJPQ-FLFQWRMESA-N 456.955 3.963 0 40 JHAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)n2)c1 8917372 FYQBUUNXWUBBSY-GOSISDBHSA-N 492.601 3.642 0 40 JHAB C/C=C/c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1 8986947 XCUIWYSPPXAQJU-XVNBXDOJSA-N 458.580 3.598 0 40 JHAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1 9184033 TWEHGJFYJVLFAP-JOCHJYFZSA-N 464.543 3.521 0 40 JHAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)c1 9303307 WBQSFHBYYRCWMP-UHFFFAOYSA-N 485.639 3.684 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCCn3cnc4ccccc43)c2)cc1 9468908 MHOHLDMMNZOCCF-UHFFFAOYSA-N 462.575 3.990 0 40 JHAB CCOc1cc(Br)c(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1OCC 9500097 AKJNLGPCHBSMKK-QFIPXVFZSA-N 475.339 3.976 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)CCOc2ccccc2)cc1 9509105 SGLHAZUCGDMBPJ-UHFFFAOYSA-N 454.548 3.671 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 9579546 XBAMFVGVLKNSSE-UHFFFAOYSA-N 473.555 3.613 0 40 JHAB CCOC(=O)c1sc(NC(=O)COC(=O)c2ccc3ccccc3n2)c(C(=O)OCC)c1C 9663686 BRVJLPYJZKIXMG-UHFFFAOYSA-N 470.503 3.754 0 40 JHAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9664194 IUYCJUUQCFUUOS-HXUWFJFHSA-N 459.593 3.693 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc2C1=O 9664785 JFOFYWBNKZBZHS-UHFFFAOYSA-N 450.397 3.869 0 40 JHAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(CN2CCOCC2)cc1 9712054 QLGQGQBNGBAIRM-UHFFFAOYSA-N 450.608 3.947 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2ncccc2c(=O)n1Cc1ccc(OC)cc1 9830359 BPDUTVRKKZYYOZ-UHFFFAOYSA-N 476.558 3.978 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1OC 10325001 HXEAAOQIVIQXMT-GOSISDBHSA-N 480.586 3.816 0 40 JHAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 10356915 AKIBIEDUBRIZGS-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB C[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 10732767 QIYNLGAWFBETOO-FDYAIDJWSA-N 486.937 3.514 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(OCc2ccccc2)cc1 11436444 SILCDLQMXXVBCI-UHFFFAOYSA-N 494.569 3.846 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3)c12 11696222 IREDJKRMBGPJAJ-KRWDZBQOSA-N 466.588 3.758 0 40 JHAB C[C@H](OC(=O)c1cc(Cl)c(Cl)[nH]1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 11810494 QBCKGGIWGAABET-ZETCQYMHSA-N 450.200 3.871 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 12521392 NYMPGCYARJAOSG-UHFFFAOYSA-N 452.504 3.981 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 12528873 FARRUGCSUUXGOM-BGYRXZFFSA-N 451.567 3.944 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Cl)c(NCC(=O)NC)c1 12537819 YFVMUOJPNVOHIM-UHFFFAOYSA-N 460.383 3.974 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1ncc(-c2ccccc2)n1C 12603736 WQTWUTNFBPZRKG-MRXNPFEDSA-N 458.609 3.765 0 40 JHAB CN(C(=O)Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O)C1CCCCC1 12613964 OLIHRIAOTWAMSO-UHFFFAOYSA-N 486.663 3.810 0 40 JHAB C[C@]12CC[C@H](OC(=O)c3cccnc3)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 12661699 HUSLZZQHERKPKL-UVZZLNHGSA-N 495.616 3.835 0 40 JHAB biogenic CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)cc2)cc1 12685064 KYGIODCBIORWQP-UHFFFAOYSA-N 478.549 3.873 0 40 JHAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12819570 LCLOWYMQCNSELN-UHFFFAOYSA-N 462.369 3.611 0 40 JHAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 12851127 JSYRTAUEPIDQLR-FQEVSTJZSA-N 493.972 3.905 0 40 JHAB CC(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 13057207 NYMYHPNMZPKYJX-UHFFFAOYSA-N 469.529 3.774 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13117277 XYOIXNHNDOXWEV-INIZCTEOSA-N 468.560 3.530 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13778772 SZXFTLFDOZCYIQ-GPXNEJASSA-N 488.496 3.762 0 40 JHAB CCCCC(=O)N[C@@](Nc1sc2c(c1C(=O)OC)CCCC2)(C(=O)OCC)C(F)(F)F 13801974 HDBUGKAMRYYGSF-LJQANCHMSA-N 464.506 3.954 0 40 JHAB O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(Br)cc1 13844250 MFHGUOXOSPAVPA-IAGOWNOFSA-N 468.303 3.944 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4ccccc4s3)c2)C[C@@H](C)O1 15022682 OGIJEGQTJQKYOD-BETUJISGSA-N 465.984 4.000 0 40 JHAB C[C@@H](OC(=O)c1ccc(F)cc1F)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15180051 BKQHKYCHLYSCFG-CYBMUJFWSA-N 486.924 3.977 0 40 JHAB CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccco1)[C@H](C(=O)c1ccc(F)cc1)N1N=Cc3ccccc3[C@@H]12 15996459 LRKLLCCCWIXGOE-MQSCRBSSSA-N 488.471 3.981 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccccc1OC(C)C 16682329 MWFCXOXIJOGRIT-WLJFKGHSSA-N 482.627 3.955 0 40 JHAB Cc1cc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(C)n1Cc1ccccc1 16685132 DJNLQMHFIMFOLU-XMMPIXPASA-N 494.613 3.526 0 40 JHAB O=c1c2nnn(Cc3cccc(Cl)c3)c2ncn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1 16845462 IRWRSJQMBVSXCA-UHFFFAOYSA-N 487.829 3.807 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)c(C)n2n1 17368218 LOCNVZAHQXWOIL-NRFANRHFSA-N 455.584 3.680 0 40 JHAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 18472066 AEQXHXVOKUNZED-ROKPMTFOSA-N 497.592 3.735 0 40 JHAB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCCO4)n3c2nc2ccccc23)cc1 19819390 XCWRGLOYOYOMSY-JOCHJYFZSA-N 484.512 3.933 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2OC)cc1C 20009222 BPNITBQNGUXMSN-XXBNENTESA-N 482.602 3.779 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC 20041853 UQTNUKSZGTYAED-QGZVFWFLSA-N 476.595 3.768 0 40 JHAB O=C(Cn1nc2c3cc(F)ccc3n(Cc3ccccc3F)cc-2c1=O)Nc1ccc2c(c1)OCO2 20937311 CNTIJPMQEAFHTG-UHFFFAOYSA-N 488.450 3.997 0 40 JHAB COc1cc(C(=O)NCc2ccccn2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253943 JMDVGWBUVSTPAY-UHFFFAOYSA-N 489.981 3.648 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24636325 WIIRLHGGIQNKTC-UHFFFAOYSA-N 494.642 3.786 0 40 JHAB O=C(c1ccco1)N1CCN(Cc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[nH]2)CC1 25388144 PPOQNAAGDMWHQT-UHFFFAOYSA-N 454.939 3.856 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)o2)cc1 27449962 URYSKIKBWMEBNU-UHFFFAOYSA-N 482.581 3.665 0 40 JHAB Cc1c(NC(=O)[C@@H](C)N(C)Cc2ccccc2N2CCCCC2)c(=O)n(-c2ccccc2)n1C 29154708 XIPKVFUTCWZNCT-OAQYLSRUSA-N 461.610 3.934 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 29796980 JGXZBBBRMMRVHY-OAQYLSRUSA-N 484.599 3.975 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)cc1F 32745035 FTNLXLFWFFWGJL-MRXNPFEDSA-N 463.575 3.566 0 40 JHAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1-c1nnc2n1CCCCC2 32899950 NIJLJEWVWNFTKF-UHFFFAOYSA-N 469.567 3.829 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4cccc([N+](=O)[O-])c4)c3)C2=O)o1 35214434 HJWLJKINCPLKON-NDENLUEZSA-N 477.429 3.646 0 40 JHAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(OC)ccc4OC)cnc23)cc1 38487110 YOAHDLLIHLTMNU-UHFFFAOYSA-N 451.504 3.790 0 40 JHAB CCn1c(CN2CCC[C@H]2c2cc(OC)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 57273970 BZSKYYHDDGTNBR-NRFANRHFSA-N 472.611 3.661 0 40 JHAB CC(C)c1ccc([C@H](NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2cccs2)cc1 57331824 KBKGWCFWJOXCPE-NRFANRHFSA-N 454.596 3.836 0 40 JHAB CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C1CCN(c2ccccn2)CC1 58171016 NYDUVFMLOFCWSV-UHFFFAOYSA-N 468.554 3.763 0 40 JHAB O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 101174949 RVEAPPBFAIJQKQ-NLZVTJNZSA-N 476.579 3.820 0 40 JHAB CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 103008199 ZNQXQVBJFKGRBH-XRLCUDTISA-N 465.553 3.612 0 40 JHAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)c1 216402580 VODBJHBUOMBBLI-MRXNPFEDSA-N 486.546 3.919 0 40 JHAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223402687 SWOQBMWGBFYTKD-QHCPKHFHSA-N 494.057 3.608 0 40 JHAB COc1ccccc1OC[C@H](C)NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 224010022 QVVFGVXHJLSTLT-INIZCTEOSA-N 469.003 3.787 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 224132337 GWOTVTIFFWQXGU-UHFFFAOYSA-N 465.786 3.916 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224215459 XDLYZZWPIQZCOI-HSZRJFAPSA-N 487.666 3.828 0 40 JHAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 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Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260915997 ZLCQLJCWDNAKGS-LJQANCHMSA-N 494.057 3.665 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)c1 408645979 VHNASVPUISWXIK-HDRMWAHZSA-N 496.563 3.819 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)cc1 408658760 IRDQBMNNXBADPH-UHFFFAOYSA-N 468.506 3.603 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)CC1 408702514 HPJHSYFAFKQDLW-UHFFFAOYSA-N 467.994 3.683 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 408736507 WTHWCUGOJWNCQS-UHFFFAOYSA-N 472.950 3.956 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C 409175697 URBQACDTUNRGAC-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1C 409346900 LTPDXXSHRJUFTR-GRDNDAEWSA-N 450.008 3.747 0 40 JHAB CC(C)n1nccc1[C@@H]1CN(C(=O)Cc2ccc(F)cn2)C[C@]12CCCN(Cc1ccccc1)C2=O 585106507 ZVTJQEJNROCEAH-RBJSKKJNSA-N 489.595 3.976 0 40 JHAB O=C(NCCN1CCCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584188 ICXOOGYZLXLNIP-UHFFFAOYSA-N 477.653 3.998 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)n1cc(I)c2ccncc21 952959161 WZTJIXWWEXXEFV-UHFFFAOYSA-N 463.094 3.640 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCCc1ccccc1)OCCO3 891122 FWEGKFSTYFAFKO-UHFFFAOYSA-N 486.597 3.814 0 40 JHAB Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCCC4)c1 1250029 JEIJEYFEQWXUBX-INIZCTEOSA-N 469.632 3.974 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccccc1)OCCO3 1373837 UAXKSVGDQNIJHH-UHFFFAOYSA-N 494.555 3.537 0 40 JHAB CCOC(=O)C1=C(c2[nH]c(C)c(C(=O)OCC)c2C)NC(=S)N[C@H]1c1c(F)cccc1F 2625812 JVNWTENHXRQYIW-SFHVURJKSA-N 463.506 3.580 0 40 JHAB O=C(NCc1ccccc1)c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1 2976085 JVCVXPITSBYSML-UHFFFAOYSA-N 486.597 3.874 0 40 JHAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccc2c(c1)OCCO2 3260201 ZHEQRXBMPNXFEQ-UHFFFAOYSA-N 485.525 3.535 0 40 JHAB CCN(CC)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 3272932 FACIRLMYJHKTEF-UHFFFAOYSA-N 452.960 3.532 0 40 JHAB CC1(C)NC(=O)N(CC(=O)O[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)C1=O 3360889 IGQYXHXARDRJIZ-KRWDZBQOSA-N 497.857 3.912 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(c2ccccc2F)CC1 3411597 RRPIQRZYLNLGNV-UHFFFAOYSA-N 465.978 3.616 0 40 JHAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3479175 OHJDSJVAHRVHTO-UHFFFAOYSA-N 452.532 3.539 0 40 JHAB CCCn1c(CN(C)Cc2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8706398 QHLHIUNKEUXUEQ-UHFFFAOYSA-N 499.662 3.709 0 40 JHAB CCN1C[C@@H](CN(C)C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)Oc2ccccc21 8707676 CWQCYCVUGQZYQW-HXUWFJFHSA-N 454.530 3.745 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NC1CCCC1)CC2 9133940 ULSMVGYPTJTSQK-VWLOTQADSA-N 469.557 3.949 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)n1 9216727 ZTAFQJYFXYHUAX-HHHXNRCGSA-N 479.544 3.696 0 40 JHAB C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N1CCN(c2ccccc2)CC1 9220793 LLSKIMJPDYUNHZ-IBGZPJMESA-N 476.552 3.784 0 40 JHAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9463084 HVIVAXSBXUNFGX-SFHVURJKSA-N 499.662 3.793 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(CN2CCCC2=O)cc1 9463534 BLSDAWCLVDQXPX-UHFFFAOYSA-N 455.580 3.626 0 40 JHAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)s1 9549989 WKISINKCBNMPQV-XMMPIXPASA-N 467.547 3.807 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)cc1 9578732 VUDWFWFECBWRQE-UHFFFAOYSA-N 450.969 3.710 0 40 JHAB CCN(CC)CCCn1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O 9635137 UAEKACYWDFXEMC-UHFFFAOYSA-N 468.579 3.557 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 9640205 MPNFVUPRDAVSQX-NDEPHWFRSA-N 496.523 3.769 0 40 JHAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(Cl)cc1 9664808 UBMUJJUNDLPNTO-UHFFFAOYSA-N 485.993 3.745 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)cc2)cc1 9703552 HHMPHZYYGKIYQI-IBGZPJMESA-N 475.574 3.892 0 40 JHAB CCOc1ccc(NC(=O)CN(C)[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCC1 9723763 XBBCRBKCZDDFPS-JOCHJYFZSA-N 471.623 3.818 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 9850316 WORIWIXZLJAVFS-UHFFFAOYSA-N 456.575 3.770 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 10076760 LRGSQXQIYFBEBW-UHFFFAOYSA-N 472.950 3.576 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2cccc(Cl)c2)cc1 10111212 QAABDVPEGCABAY-UHFFFAOYSA-N 494.057 3.926 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccnc1)c1ccc(C)c(Cl)c1 10299744 GKQGHRZNXZQLOH-UHFFFAOYSA-N 473.982 3.872 0 40 JHAB Cc1ccc(C(=O)Cn2nc(-c3ccccc3)c3sc(N4CCOCC4)nc3c2=O)c(C)c1 11666244 IIUHIOXGUAJCNB-UHFFFAOYSA-N 460.559 3.856 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1nnc(-c2ccc(F)cc2)n1C 12056689 ZCRBAVHJQGVYDW-UHFFFAOYSA-N 464.570 3.891 0 40 JHAB Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 12467437 BWFMJJZTNSLSBR-SFHVURJKSA-N 484.603 3.520 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)C(=O)[C@@H]2C)cc1 12731326 DQYHYCUYHSFBBS-PZJWPPBQSA-N 468.623 3.803 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cc(Br)ccc2=O)cc1 12814101 AIOZAJNEYNBJON-OAQYLSRUSA-N 466.335 3.997 0 40 JHAB Cc1ccc(-c2cc(C(=O)NC[C@@H]([C@@H]3CCOC3)N3CCOCC3)c3ccccc3n2)c(C)c1 13008987 MVGKEKGYIAOGAW-ZBLYBZFDSA-N 459.590 3.986 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)cc1 13031890 NSGALVVTIYVQSK-KRWDZBQOSA-N 450.004 3.799 0 40 JHAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(c5ccccn5)CC4)o3)cc2C1 13127123 GDCZNYKWQBEXNQ-HNNXBMFYSA-N 455.609 3.759 0 40 JHAB O=C(NCc1ccccc1OC(F)(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13164411 SYLIOWFMGYHXGL-UHFFFAOYSA-N 483.921 3.516 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 14128944 ZXKQPTQJFPUPME-GOSISDBHSA-N 476.942 3.536 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2sccc2-n2cccc2)NC(=O)N[C@H]1c1ccc(OC)cc1 14173258 PNWJVZUOVNPFPM-FQEVSTJZSA-N 481.530 3.576 0 40 JHAB O=C([C@@H]1CN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c2ccccc2O1)N1CCOCC1 14202222 LYWZESBZZAPYCG-QFIPXVFZSA-N 452.894 3.867 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C 15019067 MGBPQQXDSHYAIC-ZDUSSCGKSA-N 487.969 3.695 0 40 JHAB CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3ccco3)c21 15671070 BWTRCWDAUVJSPA-HNNXBMFYSA-N 453.358 3.867 0 40 JHAB CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1 16693161 MRKIMZFECNPNPU-WLGHQHAYSA-N 476.598 3.930 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)cc2)C1 17244879 VXQFCCJWODWVGE-OKILXGFUSA-N 473.576 3.944 0 40 JHAB Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)sc2c1 18154088 MVQOAMYUQZABRM-IYBDPMFKSA-N 459.593 3.963 0 40 JHAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nc3ccccc3n2CC(C)C)c1C(N)=O 19351865 NEUWKPWZLZILEQ-UHFFFAOYSA-N 458.540 3.600 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)S(C)(=O)=O)cc1 19925851 BJOATRWAXXFGFZ-UHFFFAOYSA-N 498.005 3.613 0 40 JHAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1Br 21123629 TURPSZBQEVVWSY-UHFFFAOYSA-N 486.288 3.921 0 40 JHAB Cc1nc(CN2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)cs1 22190281 YBUFOWQLZVSZIR-NRFANRHFSA-N 462.619 3.801 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1Cl 22526216 UFXBPARMAGJNBZ-UHFFFAOYSA-N 463.314 3.714 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2ccccc2OC)N2CCN(c3ccc(F)cc3)CC2)c1=O 22696948 WJPBBNLHTGUZDN-VWLOTQADSA-N 451.542 3.942 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N(C)C)c2)cc1 22759656 FQLGIIXXDMWOQX-NRFANRHFSA-N 473.620 3.615 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)c1 23130678 KDEJYMYLNTUJND-XMMPIXPASA-N 474.579 3.615 0 40 JHAB CCCCn1c(SCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)nc(C)c1C 23363251 LAHGSMUUUOZNRX-UHFFFAOYSA-N 491.683 3.983 0 40 JHAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)CC1 23482280 CACFMYRIPHKDCE-INIZCTEOSA-N 457.550 3.857 0 40 JHAB CCOc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1S(=O)(=O)N1CCCCC1 23881861 NCAGDTVCRXJPHM-UHFFFAOYSA-N 458.584 3.507 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 23983788 ZBFXKPUQBLMSQT-UHFFFAOYSA-N 488.592 3.905 0 40 JHAB CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 24233729 MHYWIYRNWGZGMG-UHFFFAOYSA-N 476.420 3.775 0 40 JHAB O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 24989774 LHUPDLAYFMZQBU-UHFFFAOYSA-N 466.346 3.795 0 40 JHAB CCCCn1c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c(=O)c2c1ncn2Cc1ccco1 25052163 JJVUZERGULHKSO-FQEVSTJZSA-N 494.592 3.539 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 25139476 XOTQLQPTBLGZEM-UHFFFAOYSA-N 454.596 3.624 0 40 JHAB Cc1nc2ccccc2c(C)c1CC(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1 25160076 PFAISTZSBHFVCD-QGZVFWFLSA-N 454.596 3.886 0 40 JHAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccnc(N2CCCC2)c1 26000883 ALVZFBSJAJWGKY-QGZVFWFLSA-N 450.486 3.820 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 30861014 CSHUFCDWKWYJPS-UHFFFAOYSA-N 476.614 3.904 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)CC1 32125089 FINFXHACFQUVRN-UHFFFAOYSA-N 494.402 3.560 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc1Br 32127086 ADIWXJWIIJXANT-UHFFFAOYSA-N 463.313 3.684 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1 32127921 UBLJMVSIYFRRTA-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21)Nc1ccccc1F 32615314 LPTWMWIGAWVXIV-UHFFFAOYSA-N 455.540 3.960 0 40 JHAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)C[C@@H](NC(C)=O)c2ccc(Cl)cc2)CC1 32882165 IYSYUJGXXJGGBP-FYYLOGMGSA-N 492.403 3.619 0 40 JHAB C[C@@H](Sc1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 32896051 YIIXCJWHXVFMAM-CQSZACIVSA-N 485.425 3.589 0 40 JHAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 34846633 ZVSKADGTKMJUCG-DZZSIBQASA-N 462.886 3.998 0 40 JHAB CCCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4F)CC3)nnc12 35528646 RQNJMEMYIZYSMO-UHFFFAOYSA-N 496.612 3.716 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@H](NC(=O)c1ccccc1C)C(C)C 40159786 PPEKHLKJEBWSCA-OAQYLSRUSA-N 474.399 3.917 0 40 JHAB Cc1ccc(C)c(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)c2C)c1 41089647 IKOJQZPRFZTVHD-UHFFFAOYSA-N 475.501 3.896 0 40 JHAB CC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 44873735 ILJJVTQKCMDQPD-UHFFFAOYSA-N 457.640 3.878 0 40 JHAB COc1ccccc1N1CCN(c2nnc(SCC(=O)NCc3ccccc3Cl)s2)CC1 49364720 CLSAQRWMXDANQH-UHFFFAOYSA-N 490.054 3.935 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1 57317164 UORHXUXBLOSWOF-UHFFFAOYSA-N 473.529 3.681 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)c1C 57981295 UBERRONROWPAKP-INIZCTEOSA-N 456.539 3.804 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc(Oc2cccc(C(N)=O)c2)nc1 62606785 PJWSKVAESXLARM-UHFFFAOYSA-N 499.453 3.617 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)NCCCc1ccccc1 67292027 XCHWFMPHWCGLKL-UHFFFAOYSA-N 481.552 3.901 0 40 JHAB CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@H](NC(=O)c1ccccc1F)C(C)C 72191593 USMSUZKSMUVDSY-LJQANCHMSA-N 456.547 3.690 0 40 JHAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)S1 96117011 XIIPDKFWTPQNRJ-XOBRGWDASA-N 482.562 3.805 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)C1 96371287 AINOTJAGJSYVNM-CYBMUJFWSA-N 454.784 3.884 0 40 JHAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccncc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 102730169 VHGXZBAMWQAXLX-UFYCRDLUSA-N 450.292 3.895 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 103515038 JTHFYINJUVSTJX-NGSHPTGOSA-N 465.509 3.765 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)c(C)c2)cc1 107652770 BOVDLHRUJSSPHO-UHFFFAOYSA-N 468.531 3.528 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccc2OC)cc1 113938498 KGVSQLHFGDXCDB-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222472445 RFDQBKDSRHFIRE-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222966454 KQDKMJIYERFTDT-IBGZPJMESA-N 494.057 3.748 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC(C)(C)C)c1 223052496 YWBFYTKVEZZVQC-GOSISDBHSA-N 456.583 3.977 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 223740838 NLIDMNLDHDAVRN-UHFFFAOYSA-N 462.587 3.719 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 224044076 OBXMLIHPMQGVIY-SFHVURJKSA-N 482.558 3.539 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224387292 FRQDRGKWXNRFHK-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 224528997 XTKZSMHDVJPUIO-XMMPIXPASA-N 454.567 3.949 0 40 JHAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225737252 HRHZWQPXKSWGPY-KRWDZBQOSA-N 484.599 3.866 0 40 JHAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225739063 VZOMMOUZZDSBHZ-UHFFFAOYSA-N 454.529 3.699 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 247934199 RQKPMLMXMQTLBT-ORQYLMBXSA-N 456.329 3.733 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](Cc3nccnc3-c3ncc[nH]3)C2)cn1 257205032 AXIWQMZIFFEYNL-IBGZPJMESA-N 468.561 3.956 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc4ccccc34)C2)cc1OC 260730987 BXWWZTMAEYJDOX-FQEVSTJZSA-N 468.575 3.574 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 260918023 SGUBZBRKMUPILV-OALUTQOASA-N 494.057 3.746 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261011324 ULIYCGFELKPUGQ-OALUTQOASA-N 494.057 3.601 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)cc1 408553939 AFPSTROXTVSVAW-OAHLLOKOSA-N 467.385 3.887 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCc1ccccc1Cl 408583624 ITTAXJBULNSABZ-UHFFFAOYSA-N 457.379 3.910 0 40 JHAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408606000 KRFXHBIZJKLWDL-UHFFFAOYSA-N 463.719 3.516 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1 408669793 RZOQWXZJYNASCF-SXSPYAJSSA-N 458.514 3.663 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(CC(=O)O)c4ccccc34)C2=O)cc1 409105983 KILYZIREMGJRGX-RGVLZGJSSA-N 479.514 3.800 0 40 JHAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 409147806 NRLCEIKUUVYVIX-ZDUSSCGKSA-N 474.384 3.799 0 40 JHAB COCC12CCCCN(C(=O)c3ccncc3)CCOc3ccccc3C(=O)N(CC1)CC2 643575215 KRLILQOFBMJWSN-UHFFFAOYSA-N 451.567 3.656 0 40 JHAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CCOCC1 714862 FIRLGIFZYXJHFS-HIFRSBDPSA-N 459.266 3.778 0 40 JHAB COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 879760 HGXYKLKBSPKDER-QFIPXVFZSA-N 451.592 3.635 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1 3266875 VUPIRIPFXYQYAX-SFHVURJKSA-N 494.569 3.655 0 40 JHAB C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)CS2 3374924 LDBMEUKYZMDMTH-FDDCHVKYSA-N 472.950 3.507 0 40 JHAB Cc1nn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCCCCC1 8611338 NGIVZTLMCNVGPY-UHFFFAOYSA-N 453.630 3.599 0 40 JHAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc(C(N)=O)cc1 8720698 ARIHINHFUPWRIV-INIZCTEOSA-N 482.585 3.611 0 40 JHAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8734679 YEGGYIPVRNZKPJ-UHFFFAOYSA-N 461.540 3.531 0 40 JHAB COc1cc(Cn2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc(OC)c1OC 8769353 OZQJCRFXLRSTBK-UHFFFAOYSA-N 463.538 3.627 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 8781469 IPJAFOHYWFOVAD-YGWSKSRPSA-N 460.917 3.859 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccccc3)cs2)cc1 8850459 NUAKTLPUAQEMNG-UHFFFAOYSA-N 454.577 3.691 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(F)cc4)ccc1c23 9066244 HMNBYPVCMHLXRZ-NRFANRHFSA-N 467.522 3.751 0 40 JHAB O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Nc4ccccc4)CC3)c(F)cc2c1=O 9076113 QDTVVIXSOXKJHC-UHFFFAOYSA-N 450.470 3.528 0 40 JHAB C[C@@H](Sc1nnc(CCC(=O)Nc2ccccc2Cl)n1C)C(=O)Nc1nccs1 9095947 MNQJCJDWWMGJCL-LLVKDONJSA-N 450.977 3.616 0 40 JHAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCn3c2nc2ccccc23)c1 9129714 HHSUVZOAMINYGJ-QFIPXVFZSA-N 455.518 3.825 0 40 JHAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)cc1C 9198801 ZPJCXMJZPMPGDQ-LJQANCHMSA-N 498.630 3.619 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)nc3ccccc3c2=O)cc1C 9282993 ZVIXCPTYXLVZRR-QHCPKHFHSA-N 487.581 3.907 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCc2ccccc2C1 9316145 NFVCXBBCHRBEBY-QHCPKHFHSA-N 454.617 3.825 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)C3CC3)c2)cc1Br 9377281 NKBHBNZCWVBAJM-GFCCVEGCSA-N 453.358 3.787 0 40 JHAB CC(=O)Nc1cccc(NCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 9442758 AHPXQHPMCGWBLD-UHFFFAOYSA-N 464.975 3.524 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4C)n3N)[nH]n2)cc1 9488297 WZQCBMHUMVVIRN-UHFFFAOYSA-N 469.958 3.750 0 40 JHAB Cc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2F)cc1S(=O)(=O)N1CCCCC1 9493229 QSKXKYAIKYFKRZ-ZRDIBKRKSA-N 460.527 3.504 0 40 JHAB COCCNc1nnc(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)s1 9499704 GNOYWGKGIFJYPB-KRWDZBQOSA-N 457.581 3.968 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cc(OC)cc(OC)c2)c1 9507174 ZSWPKHOSYZIEHZ-UHFFFAOYSA-N 475.611 3.977 0 40 JHAB COc1ccccc1CCNC(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519466 YNAYQKPGKXMBIT-UHFFFAOYSA-N 461.562 3.594 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)nc2ccccc21 9642834 LTOPVPDQANQDOQ-UHFFFAOYSA-N 495.004 3.904 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccccc1C(C)=O 9646196 ZLXXJVGAEGALNU-UHFFFAOYSA-N 450.516 3.902 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3nc(-c4ccccn4)cs3)CC2=O)cc1Cl 9657103 CLDICLLVXCXLTG-LBPRGKRZSA-N 458.927 3.867 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)cc1OC 9715060 MTQGAUIUQBBFKO-UHFFFAOYSA-N 465.531 3.821 0 40 JHAB CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCCCC1 9716936 IFZUVDAXUKZHRI-UHFFFAOYSA-N 467.566 3.566 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3N3CCOCC3)cc2)cc1 9729006 OLQJCZCLMZAGMS-UHFFFAOYSA-N 495.601 3.674 0 40 JHAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)NCc1ccc(F)cc1 9751076 MIUNUBPTBQKYTJ-QGZVFWFLSA-N 467.522 3.869 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)nc2c1 9847643 BHQREIOXBARAAR-NVXWUHKLSA-N 456.589 3.694 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C[C@H]2CCCO2)cc1 10037025 IKLSIPRLYSRFHY-HSZRJFAPSA-N 493.633 3.574 0 40 JHAB CC1CCC2(CC1)NC(=O)N(NC(=O)COc1ccc(Cl)cc1C(=O)Nc1ccccc1)C2=O 10279068 LSBQHWGMEPSRQL-UHFFFAOYSA-N 484.940 3.503 0 40 JHAB CC[C@@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)Nc1cc(C)on1 10947568 CUZOGOYOWRSBCX-GOSISDBHSA-N 479.461 3.636 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12489565 NCZKUODYBPKVCW-PXDATVDWSA-N 491.613 3.856 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1 12491207 BUDCKKZDQRCNFM-QHCPKHFHSA-N 470.570 3.747 0 40 JHAB COc1ccc(NC(=O)c2sccc2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12568241 GZMKYDVQVHXEQW-UHFFFAOYSA-N 458.561 3.697 0 40 JHAB CCN(C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C)c1ccc(F)cc1 12643989 MGMPWMPGMBVPFE-UHFFFAOYSA-N 455.559 3.697 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 12793374 UOGJOLRGVBNOEV-JOCHJYFZSA-N 452.942 3.588 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 13028606 UZJXVQCQXCELGX-RUZDIDTESA-N 477.542 3.520 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccco1 13146509 UWKFBYHZHFZEJB-INIZCTEOSA-N 462.568 3.619 0 40 JHAB O=C(Cn1nnc(-c2ccccc2NC(=O)C23CC4CC(CC(C4)C2)C3)n1)NC1CCCCC1 13470626 RCYYYTZQANUEPC-UHFFFAOYSA-N 462.598 3.944 0 40 JHAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 13668493 CTPRIDBXSNJUMT-HXUWFJFHSA-N 465.660 3.500 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 13677351 FUUXDYSSZBBLED-QGZVFWFLSA-N 485.433 3.903 0 40 JHAB O=C(NC[C@H]1CCCO1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 13857988 KNZWQCRZFCLWIA-PDAYJYIUSA-N 478.548 3.992 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 14199964 RUCZBKRTYUAYIW-INWMFGNUSA-N 485.366 3.989 0 40 JHAB CCOC(=O)c1c(CN2CCOCC2)n(-c2ccc(OC)cc2)c2ccc(OC(C)=O)cc12 15023788 FUFVWWPUJGRQHR-UHFFFAOYSA-N 452.507 3.573 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c(Br)c1 16000364 JYFFTTFOFVNVQH-ZDQHKECQSA-N 494.389 3.806 0 40 JHAB CCOc1ccc2oc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(C)c2c1 16066772 NLDDZFHKJUUEFH-UHFFFAOYSA-N 458.536 3.722 0 40 JHAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1cccc(I)c1 16226417 VFFDDCBTYBFPSH-UHFFFAOYSA-N 465.266 3.789 0 40 JHAB Cc1cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c(C)n1Cc1ccccc1 16685121 WTJVOZJRQKTWOZ-HSZRJFAPSA-N 478.570 3.654 0 40 JHAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)cc1 17042964 ZLBQENMLGQBRSI-UHFFFAOYSA-N 489.923 3.995 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 18075556 NIRBABMYRRTMEL-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB COC(=O)c1cc(=O)n(CCc2ccc(OC)c(OC)c2)/c(=N/c2ccc(F)c(Cl)c2)s1 18251508 AAQDRYUEKSPOSR-LVWGJNHUSA-N 478.929 3.981 0 40 JHAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1C 19126161 OCZKUXCPTZVGRD-UHFFFAOYSA-N 454.615 3.712 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20019462 AKUGPRXIBCKULA-HNNXBMFYSA-N 469.401 3.640 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)N[C@H](C)c2cccc(Br)c2)ccc1OC 20025045 JTHKFSXDSGRZBX-CYBMUJFWSA-N 455.374 3.637 0 40 JHAB CCCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22253845 VPYQSGBEBWWDMN-UHFFFAOYSA-N 454.976 3.853 0 40 JHAB Cc1cccc(CN2CCN(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)c1 23257463 QHIWCRYRNWUWBB-LJAQVGFWSA-N 468.601 3.760 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 24064469 APUUEKYMUGXXRY-UHFFFAOYSA-N 487.622 3.626 0 40 JHAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O 24372178 WLBCNKUNVLVRAG-UHFFFAOYSA-N 459.749 3.821 0 40 JHAB Cc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)N1CCOCC1 25970087 MZPAIXVTSGCQLR-UHFFFAOYSA-N 450.560 3.535 0 40 JHAB C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)o1 29885069 JJIKCIPJCIGKEX-KDOFPFPSSA-N 452.523 3.741 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1 32125050 NMPQKZWLWPKKGL-UHFFFAOYSA-N 455.321 3.910 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 32579377 IJMOXADEGHMXNK-CQSZACIVSA-N 476.603 3.602 0 40 JHAB Cc1nc2c(C(=O)N3CCC[C@@H](C)C3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616004 DOZYVRMILCUXHJ-ZBFHGGJFSA-N 458.609 3.700 0 40 JHAB O=C(NCCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1 32803040 OMEGAULMLOYEMG-UHFFFAOYSA-N 490.313 3.669 0 40 JHAB O=C1CN(c2ccc(NC(=O)c3ccccc3OCc3cn4ccccc4n3)cc2Cl)CCN1 32915450 AYSYPHPTYSHKRG-UHFFFAOYSA-N 475.936 3.755 0 40 JHAB CCc1ccc([C@@H](C)NC(=O)CSc2nnc(Cc3ccc(Br)cc3)n2N)cc1 32957289 NOFCHKZJSZOJRI-CQSZACIVSA-N 474.428 3.877 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 33711290 HFXQLIYTNIBHSQ-UHFFFAOYSA-N 468.575 3.851 0 40 JHAB CCCCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)C1=O 35681574 BDYMSNPNVWMMGB-YABAGIITSA-N 478.505 3.587 0 40 JHAB CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 38203447 JQHKKYOIGRIICP-HNNXBMFYSA-N 476.320 3.586 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(OC)cc4OC)c32)c(OC)c1 49543342 HSLGWXXLZLLONH-MRXNPFEDSA-N 452.463 3.684 0 40 JHAB biogenic CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1 59246146 ADAHRBCTXPWSFS-JNCGISBCSA-N 496.588 3.944 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1C 64986061 ZWFWHIJPXUWQHR-DEOSSOPVSA-N 494.569 3.993 0 40 JHAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)NCc1ccc(F)cc1Cl 67218114 GRHGNYYLISMDCV-UHFFFAOYSA-N 478.332 3.976 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(N(C)C)cc5)c(=O)n4ccn3n2)cc1 67290607 LMOYBZYUAAQWBJ-UHFFFAOYSA-N 499.575 3.694 0 40 JHAB O=C(Nc1ccc(Br)cn1)c1cccc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)c1 68824387 YVBMSEIMDYKWOQ-IBGZPJMESA-N 492.337 3.505 0 40 JHAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)C3)cc2n1 72341309 ZRYOSIZNFXQCBI-RDJZCZTQSA-N 475.471 3.687 0 40 JHAB Cc1nn(CC(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)c(C)c1Cl 85878631 OSHFYXCQECDYFD-PZJWPPBQSA-N 458.006 3.786 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1C 89643264 JHYRMTVPYRAFIF-INIZCTEOSA-N 470.422 3.944 0 40 JHAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC[C@H](C(=O)N3CCOCC3)C2)cc1Cl 95947234 ZFHFXSKMMNJPBL-NZQKXSOJSA-N 455.986 3.899 0 40 JHAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc3c(c2)n(C)c(=O)n3C)cc1 96114610 MUBLSRNDEWNCMD-RCZVLFRGSA-N 497.507 3.524 0 40 JHAB biogenic COc1ccccc1Oc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100397745 FCIJWTDTDAOLCX-GGFFEWMUSA-N 458.514 3.868 0 40 JHAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)n2C 100860487 PLKZXTJIVVIFBO-WCWDXBQESA-N 473.620 3.800 0 40 JHAB Cc1ccccc1N1C(=O)[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C1=O 102000152 LLRQKHLSKMWKDV-SKBVVQJISA-N 492.539 3.666 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)[C@@H]4Oc5ccccc5O[C@@H]4C)cc3C2)cc1 105894211 MWEOXYXDFCEUSZ-IQGLISFBSA-N 478.570 3.909 0 40 JHAB Cc1cccc(NC(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(=O)[C@H](C)n4cncn4)cc3)C2)c1 108115080 YPBITAJFALCNEP-OALUTQOASA-N 475.553 3.669 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222759532 BVNSUWGDLANETR-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)s1 224346323 XFXIDMXORHBSDH-KRWDZBQOSA-N 476.605 3.554 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1Cl 224667130 MGFIALYKGURFHE-SFHVURJKSA-N 494.057 3.805 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1OC 225293167 ACFISLUPVDJLLJ-RPWUZVMVSA-N 479.606 3.808 0 40 JHAB CN(Cc1cccnc1)Cc1nc(C2(O)CCN(C(=O)Nc3ccc(F)cc3)CC2)cs1 225426191 JPGBVLZAIAJMSI-UHFFFAOYSA-N 455.559 3.825 0 40 JHAB biogenic,in-vitro CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225468728 RNVAPPCQLZOURB-FYYLOGMGSA-N 487.666 3.792 0 40 JHAB S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1 225908978 PRCAZHKLFVLJAG-NRFANRHFSA-N 466.655 3.885 0 40 JHAB Cc1ncnc(C)c1C(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 252503514 VEEJAKNQBXPSBC-UHFFFAOYSA-N 482.938 3.587 0 40 JHAB C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4=O)cc3)[C@@H]1CCC[C@@H](O)[C@@H]2O 257252625 JVMGXZSETYOWHS-CSZBZCKJSA-N 492.616 3.556 0 40 JHAB CCc1nc(C)c(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)[nH]1 257286184 PKQRZKYNHUJNAZ-RUZDIDTESA-N 475.033 3.987 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1 260571938 FPYGRXWZXUAFDS-OAQYLSRUSA-N 493.629 3.608 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(F)ccc1C 408595435 ISZUQADIZUZDBN-UHFFFAOYSA-N 459.522 3.588 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)OC)C2)cc1Cl 408616561 AGULXBCSHIIVLD-HNNXBMFYSA-N 480.970 3.565 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408645785 IHMYZECEQTWZBH-LJQANCHMSA-N 461.470 3.895 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 408655000 HDWSEXCFEKVPOZ-QGZVFWFLSA-N 472.925 3.688 0 40 JHAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408658054 UQOATKGXQWORKR-ONGXBYRLSA-N 466.921 3.928 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]12 408662891 OBRRDZXRRZPWRG-MMACOIQUSA-N 497.345 3.946 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1 408666720 ROIVZFLRGZWDBE-ITEAAPOESA-N 462.502 3.610 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 408671963 YNCPAMHJMZKDGD-GOSISDBHSA-N 470.497 3.708 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)NC(C)C 408701393 XGFYJIIJBGAGAB-UHFFFAOYSA-N 459.337 3.926 0 40 JHAB COc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)c1 408921015 QWYYCMYMMMUUTP-UHFFFAOYSA-N 474.604 3.842 0 40 JHAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)o1 409339499 JDYHUZASZOUPFK-RIYZIHGNSA-N 468.272 3.868 0 40 JHAB CN1CC(=O)N(c2cccc(NC(=O)CSCc3nc(O)c4c5c(sc4n3)CCCC5)c2)C1=O 516115699 QVRHYDBGMUKTKG-UHFFFAOYSA-N 497.602 3.546 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccc(F)cc3)CCO2)C1=O 643556911 PCIHOUQBCMUKHQ-HHHXNRCGSA-N 468.569 3.620 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1 1526190562 UOJATRWSKSAYSW-VGSWGCGISA-N 454.546 3.914 0 40 JHAB COC(=O)c1cc(NC(=O)N(Cc2ccccc2)[C@@H]2CCOc3ccc(OC)cc32)nn1C 1672428271 YBTZPUZQGHFDOB-LJQANCHMSA-N 450.495 3.773 0 40 JHAB NC(=O)[C@@H]1CN(C(=O)CSc2nc(C3CCCCC3)n(-c3ccccc3)n2)c2ccccc2O1 11869020 BKWAGMMIZFDIIX-NRFANRHFSA-N 477.590 3.687 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cc(C)ccc1C 903519 XZMIRMGXGDWCES-HXUWFJFHSA-N 464.570 3.729 0 40 JHAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 102289575 OOHCYNXWBBSFFB-OKILXGFUSA-N 450.973 3.598 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)NC3CCCCC3)CO[C@H]12 4235383 KJBMRZAERIDQEZ-BSDSXHPESA-N 473.517 3.586 0 40 JHAB biogenic,in-vitro COc1ccc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786535 BYFNPAJWCNQGTK-GOSISDBHSA-N 460.939 3.833 0 40 JHAB C[C@@H]1Cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2N1S(=O)(=O)c1ccccc1 10325816 SEHYICIDPIPYCP-MRXNPFEDSA-N 450.516 3.850 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(Br)cc3)o2)c1 10475642 BFDAPXPMQZQHEU-UHFFFAOYSA-N 462.325 3.940 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 10530345 WJZXOWMTOCODDF-UHFFFAOYSA-N 459.502 3.637 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2cccs2)cc1 8672209 SAHMWTZRNLDSFY-RDGATRHJSA-N 497.661 3.984 0 40 JHAB Cc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)c(C)c1 2792715 WQBJFTZBVMLSHO-MRXNPFEDSA-N 482.639 3.636 0 40 JHAB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 687783 GCZMZXAUJZPUNB-UHFFFAOYSA-N 471.627 3.829 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9111826 ZRJLZNWJXCABCT-QGZVFWFLSA-N 460.606 3.594 0 40 JHAB CNC(=O)C1CCN(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1 12100716 UNXCFAUPCMGZTA-UHFFFAOYSA-N 481.980 3.827 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O 9263327 LQLVXCKKXCVOFQ-UDWIEESQSA-N 459.458 3.793 0 40 JHAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)c(OC)c1 2689854 KSRAXTMWTDQNOX-UHFFFAOYSA-N 472.497 3.897 0 40 JHAB CC[C@H](C)Cc1c(C)sc2nc(CN3CCN(Cc4cn5ccccc5n4)CC3)[nH]c(=O)c12 22921932 KVQPXBVSRURMCN-KRWDZBQOSA-N 464.639 3.847 0 40 JHAB COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O 23586629 YLZSHELGMOIMRT-LSDHHAIUSA-N 457.552 3.740 0 40 JHAB O=C(CSc1nc2ccccc2c2nc(CCN3CCCCC3)nn12)NCc1ccccc1 2968880 AHBXXLCWMRHTOD-UHFFFAOYSA-N 460.607 3.714 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3nc(-c4cccs4)no3)C(C)C)C2)cc1 22256362 AYICCKHLGWROLC-GOSISDBHSA-N 488.635 3.944 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1 23989521 LRBCKPFDORYQPN-SFHVURJKSA-N 454.857 3.878 0 40 JHAB C[C@](O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 1391959 VPBGAJIPGACAOS-INIZCTEOSA-N 455.376 3.888 0 40 JHAB O=C(CSc1nc(CC2CCCC2)n[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12522704 AXRIADFPOYGRBI-UHFFFAOYSA-N 453.534 3.997 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)c1 12521698 XSGLHNUWGRBKRP-UHFFFAOYSA-N 479.471 3.660 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3sc4nc(C)cc(C)c4c3C)CC2)c1 12558025 UQZIEEAODGPBMC-UHFFFAOYSA-N 471.604 3.571 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1 20236275 UEFLTJZUYPZZKA-UHFFFAOYSA-N 468.531 3.844 0 40 JHAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3235025 MUZNKRCCOFYHGJ-UHFFFAOYSA-N 492.553 3.891 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc3c4ccccc4nc(C(C)C)n23)CC1 100453552 DTNWBYZWEUAQAO-UHFFFAOYSA-N 476.606 3.850 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(F)cc2)cc1 27017703 VMNRLSVELSRNTF-HSZRJFAPSA-N 477.492 3.986 0 40 JHAB Cc1ccc2nc(SCC(=O)N3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)[nH]c2c1 12627501 AZRMNTZBDNUJFP-UHFFFAOYSA-N 491.539 3.765 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)CC(=O)NCc3ccco3)[C@H]2c2cccs2)cc1 27388989 SBCYPEYYJTWKAN-CVDCTZTESA-N 451.548 3.519 0 40 JHAB O=C(NC1CC1)c1ccc(CN(CC(=O)N2CCC(c3ccccc3)=N2)Cc2ccco2)cc1 27576154 POWCITZWXQFYRI-UHFFFAOYSA-N 456.546 3.811 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)c1C 408650775 BQRGMESFEGMHFS-HDRMWAHZSA-N 496.563 3.819 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 10813788 RJCLJJWSJARUGI-INIZCTEOSA-N 460.490 3.731 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Cc2ccc(OCc3c(C)noc3C)cc2)CC1 36451007 HTALJESTUGNSNW-UHFFFAOYSA-N 490.604 3.813 0 40 JHAB Cn1ccnc1[C@](O)(CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C(F)(F)F 48354485 ZNBAASNVBRBIPS-QGZVFWFLSA-N 495.811 3.848 0 40 JHAB O=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2sc(-c3ccccc3)cc12 13117520 CXRLREJGGURRTD-LFIBNONCSA-N 492.626 3.770 0 40 JHAB C[C@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc2c(c1)OCCO2 13116128 HBARTHVRKVYKIJ-ZDUSSCGKSA-N 453.545 3.835 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 13164513 BPSYJBFRHZDOFN-UHFFFAOYSA-N 482.433 3.960 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccnc3)c2=O)=N1 409037729 YSRJKWQZQHXBTA-FNUHDPNESA-N 498.004 3.636 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 13838900 OTIJXFUIMFVWFC-PZJWPPBQSA-N 469.607 3.940 0 40 JHAB Cc1nc(-c2cc(C)n(CC(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c2C)cs1 25248427 UXNHNTXNKYTNGU-QHCPKHFHSA-N 456.587 3.866 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 13986982 HYIOGFCVWWRADN-JOCHJYFZSA-N 470.547 3.753 0 40 JHAB CCN(CC)[C@@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 14196454 KGCYSEWZJXAUQO-IBGZPJMESA-N 489.546 3.559 0 40 JHAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccc(F)cc1 8704008 HJHWMRSGIIBXSR-UHFFFAOYSA-N 465.510 3.875 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)cc3)CC2=O)cc1 408654027 GBDALWYORLQNBO-DQMJNTIXSA-N 488.540 3.890 0 40 JHAB CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NC(=O)c2cccn2C)cc1 8727647 BEAPRSMKCDOZNQ-UHFFFAOYSA-N 475.574 3.644 0 40 JHAB COc1ccc(-c2coc3cc(OCC(=O)NCCc4ccc(O)cc4)ccc3c2=O)cc1OC 8765124 JQTFLMKWAWYIKS-UHFFFAOYSA-N 475.497 3.921 0 40 JHAB biogenic CC[C@H](C)n1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2cc(C)[nH]c2c1=O 67239099 LYFLJAWIERCXMB-INIZCTEOSA-N 457.575 3.584 0 40 JHAB COc1ccc(CNC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)cc1 67289120 KJIKDNTURKTSGB-UHFFFAOYSA-N 495.333 3.653 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)cc1F 67219452 MYPNAHCZWJUXKM-UHFFFAOYSA-N 494.870 3.653 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301346 ASCIIWVTSSUNGZ-UHFFFAOYSA-N 473.451 3.614 0 40 JHAB O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1Br 15553944 JZULRMQPPHWHCN-UHFFFAOYSA-N 471.105 3.878 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 408605771 NKTYAFFZFVINAQ-NSHDSACASA-N 477.366 3.715 0 40 JHAB CCOCCCNC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 8836651 XCACEAKVKUUHKR-UHFFFAOYSA-N 477.565 3.583 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 20454333 GMVYVALYANNEPJ-UHFFFAOYSA-N 464.609 3.999 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl 9130492 BWXJNZJSDDDJCF-VBKZILBWSA-N 465.289 3.809 0 40 JHAB Cc1cccc2nc(CSc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4o3)cc(=O)n12 9883762 PYESSIYPJQNHNW-UHFFFAOYSA-N 470.576 3.611 0 40 JHAB COc1cc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 9243659 LPOUHBQVDJYHGF-WNSKOXEYSA-N 465.506 3.532 0 40 JHAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1 9805537 YOLAGABPAPHYKV-JOCHJYFZSA-N 472.570 3.979 0 40 JHAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccccc3Cl)n2C)sc1C 9303476 WSAPQFBYNLQNBF-LBPRGKRZSA-N 465.004 3.842 0 40 JHAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1C 9453803 RBUBZTDBANSIBN-QFIPXVFZSA-N 497.621 3.810 0 40 JHAB COc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9540161 RFQZHWJPJOWGOE-UHFFFAOYSA-N 480.586 3.877 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 9509444 CUONIHRQWHVMCL-UHFFFAOYSA-N 480.590 3.550 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCCOc1ccc(Br)cc1 9501756 QLORILYFKXMMDX-UHFFFAOYSA-N 481.412 3.838 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccc(Cl)c1Cl 19928989 GVDSRTJKRLZKTM-RMKNXTFCSA-N 482.433 3.617 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2C)c1 9668833 ZPADYOFLTBABTK-UHFFFAOYSA-N 478.574 3.855 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 9600877 YXNQVBNHFQYETM-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)cc2)nc(C)n1 9689771 BCOOOBAJAPKPDK-UHFFFAOYSA-N 491.529 3.992 0 40 JHAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9740560 CJKRTZHWCIZUFK-UHFFFAOYSA-N 457.552 3.578 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408642915 PSGJIWTXPSUICM-GCNUDQPWSA-N 484.552 3.822 0 40 JHAB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c(OC)c1 89432880 FIUYYLGAJWDDRS-HYARGMPZSA-N 456.480 3.859 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@@H]21 408658186 IDXCBDOBHHUTHZ-YWASFDNLSA-N 464.905 3.837 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1Cl 408648575 ZIOMSGPYPPFMAW-GOSISDBHSA-N 486.952 3.996 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 408971902 LQDPCYWSZBIZHF-OAQYLSRUSA-N 465.531 3.754 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408671625 ZPGKWCQSPIHNNH-LTLLVOOCSA-N 458.514 3.746 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@@H]21 408662105 MWMWNQGLQCPYBE-DAESXHAQSA-N 452.894 3.837 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 409354423 FGSUCVYTBMTNEH-UHFFFAOYSA-N 479.986 3.927 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1cccs1 408766739 DPJQREFTHMCSAZ-WLJFKGHSSA-N 477.611 3.834 0 40 JHAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC4CC4)c4ccccc34)N(C)C2=S)cc1 39556440 NQIJBPXQCCWDSO-UCQKPKSFSA-N 474.586 3.923 0 40 JHAB O=C(Cn1cnc2ccc(F)cc2c1=O)NCc1ccc(-c2ccc(Br)cc2)o1 36392384 WDKLLSOMBVQJTO-UHFFFAOYSA-N 456.271 3.875 0 40 JHAB COc1ccc(NC(=O)COc2c(Br)cc(C(=O)O)cc2Br)cc1 217737544 AYZVUCMXGUVCTA-UHFFFAOYSA-N 459.090 3.936 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCC2)c1 224594575 WSIUXHHTNMWUIX-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1)c1ccccc1Cl 224880268 DRLLDXVCGNUNBX-UHFFFAOYSA-N 478.968 3.763 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223287047 DNBCWUWEHXSSTM-NRFANRHFSA-N 491.629 3.622 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1 223333175 INPJHKSPTOSIAQ-IBGZPJMESA-N 452.523 3.930 0 40 JHAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224063758 RHHIKCKPEBEGMZ-DEOSSOPVSA-N 456.583 3.849 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 223529380 LEKWAWFNRPLNSW-FQEVSTJZSA-N 497.592 3.574 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(OC)cc1 223932989 OZZVTLRZUGVXFX-MRXNPFEDSA-N 463.372 3.780 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc12 222584491 VUGMAYYRDSSQAE-UHFFFAOYSA-N 455.319 3.841 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 223169364 HGAYOCJLUNNLML-KKSFZXQISA-N 464.584 3.525 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223277185 MUOYVSVMZXCLEM-HXUWFJFHSA-N 491.629 3.560 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223100777 AUULFLPBBICUSH-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1I 224217032 XHEXMGTUNFZMNK-UHFFFAOYSA-N 487.344 3.928 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 224804360 AHJAIMKAKOJCBB-KRWDZBQOSA-N 469.969 3.660 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224641818 VKVOXLZHEHMWSO-XMMPIXPASA-N 487.666 3.649 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225143212 ZSKBOQRYUVMURO-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB O=C1O[C@@]2(CCCN(C(=O)c3ccccc3Cn3ccnc3)CC2)CN1CCc1ccccc1 257338309 YWVQSXQTKKSCGQ-HHHXNRCGSA-N 458.562 3.991 0 40 JHAB Cc1nc(C(=O)N2CCOC[C@@H](Cc3cccc4cnccc34)C2)cc(C2(C)CCN(C)CC2)n1 257260330 LCIUPIUSJKNAHP-NRFANRHFSA-N 473.621 3.648 0 40 JHAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)OC[C@]1(C)O 585267276 RMKZABQQSSRVPE-GMAHTHKFSA-N 460.958 3.593 0 40 JHAB O=C1C[C@@H]2CCN(C(=O)C3CCOCC3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646980 ZUYBLFIQJQJTAA-VXKWHMMOSA-N 456.583 3.583 0 40 JHAB Cc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2cccs2)cc1I 12932230 OMHIRZFKISSUPV-UHFFFAOYSA-N 478.377 3.701 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 12946880 OEPSPKUXYVLHDI-UHFFFAOYSA-N 474.533 3.561 0 40 JHAB O=C(CSCCOc1cccc(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13005319 LPRALUBBOYITKG-UHFFFAOYSA-N 455.001 3.875 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N1CCCCCC1 13058648 HXGWVXZKEYWSHM-SFHVURJKSA-N 474.579 3.752 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 13506097 OWOFCJXMYPHURW-XMMPIXPASA-N 495.601 3.908 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)c1 19551205 FIRQIZRGCGBDIR-XMMPIXPASA-N 466.561 3.856 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc(OCC)c1 19818425 QISUNZFHDIXAHF-YADHBBJMSA-N 451.523 3.587 0 40 JHAB Cc1ccc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)c(=O)[nH]c2c1C 19823404 KVBQGSKBGMEHGN-UHFFFAOYSA-N 470.683 3.876 0 40 JHAB Cc1ccccc1CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643573423 VTLTUVXNQDKYOH-UHFFFAOYSA-N 458.558 3.697 0 40 JHAB O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 21875856 HRSUCJINLXPUSK-UHFFFAOYSA-N 468.284 3.554 0 40 JHAB Cc1cc(C)cc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1 8855238 GUZDTIMHBRWBDY-UHFFFAOYSA-N 457.533 3.968 0 40 JHAB Cc1ccc(C)c2sc(N(CCN(C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc12 9505631 AOEQWJPEEGMOGQ-QGZVFWFLSA-N 492.692 3.723 0 40 JHAB COCc1cc(C)nc2sc3c(c12)N[C@H](c1c(C(=O)O)[nH]c2ccc(OC)cc12)NC3=O 15108022 SNJYXEVJHDHQLR-IBGZPJMESA-N 452.492 3.793 0 40 JHAB COCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21 100872764 HFRODPQDBBAKTH-QPLCGJKRSA-N 494.594 3.725 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OC(C)C)cc5)no4)[C@H]3C2=O)cc1Cl 101262666 OJFVKAPYLRBJQG-VQTJNVASSA-N 480.912 3.979 0 40 JHAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(I)cc1C(=O)O 16401347 CVHZPSDHKPFWRK-UHFFFAOYSA-N 474.707 3.699 0 40 JHAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 23118690 KZMUDZGMJINIDQ-SANMLTNESA-N 497.636 3.508 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 887512 IIKTYZZODCJUCG-FQEVSTJZSA-N 466.611 3.658 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(F)c(Cl)c1 941719 FYCIPYDATIQODE-OAQYLSRUSA-N 480.879 3.868 0 40 JHAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1 2396434 KQRBYXSBRWPSLJ-UHFFFAOYSA-N 471.583 3.758 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 3187538 QKKJCURFYBAQTG-UHFFFAOYSA-N 495.648 3.763 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1 3477690 PSXIPVVITPYZRI-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Br)cc1Br)C2=O 3595928 XECDRBDYBYXQPC-DYZYQPBXSA-N 473.165 3.651 0 40 JHAB CCO[C@]1(C)O[C@@H]2[C@H](O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)O1 5372751 ROLYREVEODSZNZ-BUNJHDQMSA-N 492.568 3.567 0 40 JHAB COCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CCC3 6073782 FSFBDWSSSJAABV-UHFFFAOYSA-N 486.619 3.672 0 40 JHAB CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)nc1C 8690200 ZAUPFMSUBLIRBB-LBPRGKRZSA-N 489.623 3.584 0 40 JHAB COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 8746491 AIMUUAIYPLDVFK-KRWDZBQOSA-N 486.619 3.785 0 40 JHAB C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9217275 WYPROVBYPPMMSF-GFCCVEGCSA-N 464.576 3.584 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 9221117 AJUTZDNDHQHTND-JOCHJYFZSA-N 487.578 3.714 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccccc1C(=O)Nc1ccccc1 9222647 WPFMMMXGUWNBKR-HHHXNRCGSA-N 468.513 3.661 0 40 JHAB CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9223848 FFRKBKGJLKHHBX-UHFFFAOYSA-N 483.322 3.833 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(OCc3ccc(F)cc3)c2)C1=O 9447533 MYYFQGXFHQJSDA-SANMLTNESA-N 461.493 3.993 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC[C@H]1c1nc2ccccc2s1 9449776 OHUYFSRLVGFEQA-XLIONFOSSA-N 471.604 3.731 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OCC 9465075 OLHPWRACNDWVPZ-SFHVURJKSA-N 490.622 3.771 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)/C=C/c2ccccc2)cc1 9508282 KGTDMXLWMLSDGU-WUKNDPDISA-N 450.560 3.814 0 40 JHAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1sccc1C(N)=O 9516801 CPOJFUYMPMEGME-ZDUSSCGKSA-N 493.570 3.943 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1 9645666 ODZSYCDXXRBBSI-UHFFFAOYSA-N 462.984 3.932 0 40 JHAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 9664302 VFILVVRAQGDCGI-INIZCTEOSA-N 491.780 3.982 0 40 JHAB CC(=O)c1sc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(C)c3)[nH]c(=O)c2c1C 9780324 AIRJAJGIVRKBDB-UHFFFAOYSA-N 496.618 3.514 0 40 JHAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9909256 OAYQOAVVPUWSIU-UHFFFAOYSA-N 484.405 3.927 0 40 JHAB C[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 10732766 QIYNLGAWFBETOO-LYOQKUPSSA-N 486.937 3.514 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)S1 11725146 JVEHFDDJXSBCAJ-OAQYLSRUSA-N 496.589 3.769 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)no2)cc1F 11915618 XSRUIQMXFOKBGM-HZPDHXFCSA-N 473.526 3.839 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1C[C@H](O)CN1CCCC1 12525281 XXRQZRXGTQDFHR-IRLDBZIGSA-N 452.624 3.717 0 40 JHAB CCn1c(/C(Cl)=C/c2ccc(C(=O)O)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12551887 FVTDVYSOATVIQC-AQTBWJFISA-N 475.954 3.512 0 40 JHAB COc1ccc(Nc2nnc(SCc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)s2)cc1 12553131 FAZGHQVVPVGDIJ-UHFFFAOYSA-N 457.537 3.836 0 40 JHAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c2ccccc21 12556381 DCANGOQTMQEDHF-UHFFFAOYSA-N 496.814 3.741 0 40 JHAB COc1ccc(CN(C)C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1 12557147 QHLXMJFZXUQYIB-UHFFFAOYSA-N 472.538 3.845 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)CC2)cc1 12648214 JYYBPUWSOCBKNC-JOCHJYFZSA-N 487.025 3.688 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1 12781788 FZYVBZHHDNNATJ-UHFFFAOYSA-N 462.877 3.620 0 40 JHAB CC(C)[C@@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12876925 HWNTZXMRCZIWNG-CUNXSJBXSA-N 476.552 3.726 0 40 JHAB biogenic CN(CCOc1ccc(Br)cc1)C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 12936780 XEYFQASJQMQTJQ-UHFFFAOYSA-N 466.275 3.894 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507665 RCMZBAVXSSQCEC-RUZDIDTESA-N 493.560 3.830 0 40 JHAB CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)n1 13522980 WOXUHCBSLXQKOG-SFHVURJKSA-N 453.564 3.956 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)c4ccccc4F)CC3)C2=O)cc1 13551633 FMQAEKCNCRZFGE-XMMPIXPASA-N 481.568 3.875 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(F)cc1 13571220 AYRFKQUXGIWEFY-UHFFFAOYSA-N 458.537 3.911 0 40 JHAB Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)N1CCc2sccc2[C@@H]1c1cccs1 14067723 NCXZAVZFXSCWKB-OAQYLSRUSA-N 472.661 3.901 0 40 JHAB C[C@H]1CN(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)C[C@@H](C)O1 14249540 BSBUTLBLBBRAIE-HDICACEKSA-N 456.637 3.901 0 40 JHAB CC[C@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 14679795 AWULDGGYARMWDG-KRWDZBQOSA-N 459.499 3.703 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 16490303 JGYVYTLXRZKVFU-UHFFFAOYSA-N 485.993 3.868 0 40 JHAB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccccn2)C(C(=O)Nc2cccnc2)=C(C)N3)c1 17243463 BTUHYVJYSBFGNE-QFIPXVFZSA-N 469.505 3.680 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)N1CC(=O)Nc2ccccc21 18523229 HHYQUBPEEPXZJG-QMHKHESXSA-N 470.481 3.671 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1nn(-c2ccccc2)cc1OC 18698914 NNRBIGSKBKNAPT-UHFFFAOYSA-N 472.567 3.562 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)OCc2cc(=O)n3ccsc3n2)[C@H]1c1ccccc1OC 19179390 NHZXRFKNOYDZCI-XMSQKQJNSA-N 469.563 3.588 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868100 PYCPESWCXPQGTF-UHFFFAOYSA-N 478.014 3.660 0 40 JHAB O=C1C[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccc(Cl)cc1 19877474 RXLCRNOMGALXHA-LJQANCHMSA-N 451.876 3.809 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20020815 KPNHYSAQFUYMEN-OAHLLOKOSA-N 469.401 3.784 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2NC1=O 21475851 NRUMGKPVQRIVGM-ZDUSSCGKSA-N 461.440 3.916 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc(Br)cc1)S(C)(=O)=O 22251936 POBPMGOJSMIQIW-UHFFFAOYSA-N 457.346 3.505 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1-c1ccccc1 22998041 VKBIMRHSTXJHJL-UHFFFAOYSA-N 463.509 3.837 0 40 JHAB O=S(=O)(c1ccccc1Cl)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 23039179 ITZCFQCBSRSWBJ-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 27663946 WKVAKIGFUWXURL-VWLOTQADSA-N 471.469 3.971 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC 30870848 UKMAUUIDXTWTAO-UHFFFAOYSA-N 497.411 3.647 0 40 JHAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1nnc(-c2ccc(Br)s2)o1 32765013 SYHQQPDNRMPUBA-KRWDZBQOSA-N 465.354 3.906 0 40 JHAB CCN1C[C@@H](CN(C)C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)Oc2ccccc21 32845532 DYWOZAJDTLWABC-HXUWFJFHSA-N 490.585 3.607 0 40 JHAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2nc3ccccc3s2)NC(=O)N[C@H]1c1ccco1 34872615 IAAQJSJJQAVYBC-UZLBHIALSA-N 452.536 3.898 0 40 JHAB COC(=O)c1ccc([C@@H]2c3sc(O)nc3S[C@@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)cc1 35053069 CSLDQQZKEWBLDE-RLFYNMQTSA-N 473.503 3.964 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccco3)C2)c1 40158753 NSNFCHMEIPFBJE-HNNXBMFYSA-N 478.324 3.998 0 40 JHAB O=C(COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1nncs1 48303160 XSNRRXGTUCFNEV-QFIPXVFZSA-N 472.014 3.554 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccccc1Br 51357935 BYUXDJPNNDMLGB-UHFFFAOYSA-N 482.309 3.752 0 40 JHAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)CC1 57316473 YWOQVWHSPYBPGY-MDWZMJQESA-N 450.608 3.908 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)cc1)CC(=O)N2c1cccc(Cl)c1 66089751 MYJYPXVYTWIQSS-QGZVFWFLSA-N 458.923 3.945 0 40 JHAB CC(C)n1cnc2c1[C@H](C(=O)N1CCN(c3ccccc3)CC1)N(C(=O)c1ccccc1)CC2 96147284 JULNEHWZCHOXNI-RUZDIDTESA-N 457.578 3.552 0 40 JHAB Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 100069077 DTALILOCEKGDHI-AWEZNQCLSA-N 466.295 3.572 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21 100178194 JXYUNDORNGMXEL-JALVRWGXSA-N 477.564 3.708 0 40 JHAB C[C@H](NC(=O)c1ccn(-c2nc(-c3cnn(C)c3)cc(C(F)(F)F)n2)n1)[C@@H]1C[C@H]2CC[C@H]1C2 102648677 OWAOZWHAQGOXHX-YXWQFLTLSA-N 459.476 3.636 0 40 JHAB CCOc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1O 106754834 HLCTUMZUVPKLCU-DHDCSXOGSA-N 469.357 3.602 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 138650513 VHYYPSWWBWGBLD-INIZCTEOSA-N 459.340 3.855 0 40 JHAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)cc(Cl)c1 139104826 DKXJTFGWQRKCEV-IINYFYTJSA-N 450.326 3.520 0 40 JHAB CC(C)C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 222628302 STUHHWIUYSPLOI-NRFANRHFSA-N 460.596 3.908 0 40 JHAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 222765093 FPIOKYZINDMKPN-ZDUSSCGKSA-N 455.338 3.553 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 223040600 HMWDWJJNZUFZFZ-DLBZAZTESA-N 470.380 3.640 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1 223743909 LUVTVYWCLTYEOO-DHIUTWEWSA-N 478.574 3.585 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1C 223885056 BWJBYIVFQAGQSN-UHFFFAOYSA-N 482.602 3.844 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1Cl 224137624 RIAZVRUQBZEZOU-UHFFFAOYSA-N 489.819 3.681 0 40 JHAB COc1ccc(CN(C(=O)COc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224955411 GPANRVJUINKYJU-IBGZPJMESA-N 454.567 3.949 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225004795 JJZNXPFKASCIPK-FGZHOGPDSA-N 487.666 3.873 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225042231 LQVRBANTDTXPKB-WOJBJXKFSA-N 463.578 3.703 0 40 JHAB COc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 225999951 HYYRAVKDRANEPH-UHFFFAOYSA-N 459.591 3.649 0 40 JHAB COc1ccc(N(C)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226027702 WSGQHCXORLUZKC-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 245266250 JLBXMZIPLGHWAH-DJPFJPOOSA-N 469.600 3.584 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)cc1NCc1ccccn1 257235646 GYTJAVAHKJOFRJ-NRFANRHFSA-N 455.562 3.981 0 40 JHAB CC1(C)NC(=O)N(CCCC(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)C1=O 257286292 PLBCPOOSKFLSPR-GOSISDBHSA-N 484.988 3.543 0 40 JHAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(c4ccc(OC)cc4)CCCC3)CC2)n1 257301467 RYNSFXBBCDPCIJ-UHFFFAOYSA-N 450.583 3.545 0 40 JHAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(F)cc2)cc1 260826418 ABKWTOBAJFDOGH-GOSISDBHSA-N 484.549 3.978 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1Cl 260951619 YQFWFVGGSWKRAA-MRXNPFEDSA-N 476.982 3.852 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261026374 WPORBOBMJWZRMH-QPPBQGQZSA-N 487.666 3.792 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1NC(=O)c1ccccc1 408590411 GSHXHQQWVUZXML-DHZHZOJOSA-N 491.613 3.967 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408597242 YDHZLIBNQPTFJF-UHFFFAOYSA-N 474.922 3.945 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408662078 MMPRICNWYLRRGW-NXEUSJOTSA-N 478.932 3.834 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1 408662531 JLDNWFIIVIRVFL-UHFFFAOYSA-N 490.354 3.925 0 40 JHAB Cc1cccc(C)c1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O 408923017 DOTYEXHPXWZDRF-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ncccn2)n[nH]1 409154031 JQAOWCJYKVEWRQ-HNNXBMFYSA-N 480.381 3.759 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C)ccc2OC)C1 409391334 NEUSRXHKDXAZOA-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NCc4ccc([C@@]5(C)NC(=O)NC5=O)cc4)cc3)o2)cc1 523168993 XCGADRJXCCTIQW-HHHXNRCGSA-N 481.512 3.697 0 40 JHAB O=C(Cc1cccc(F)c1)NC[C@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3CN21 585110064 CYTPMNQJGHBCQQ-RPWUZVMVSA-N 458.537 3.573 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1 585268821 ZNLUGXZLPXOARA-MHZLTWQESA-N 467.585 3.600 0 40 JHAB CCN1CCCCCCCN(C(=O)CN2CCN(C)CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583572 WSUVABUFVOPDIN-VPUSJEBWSA-N 498.712 3.879 0 40 JHAB CCOC(=O)[C@@H](Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)N1C(=O)c2ccccc2C1=O 715042 SJFMFWJBIBXSSP-HSZRJFAPSA-N 492.553 3.566 0 40 JHAB O=C(c1ccc(I)cc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccccc1 799728 UQNKLRDKGLVDAZ-INIZCTEOSA-N 460.193 3.901 0 40 JHAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@@H]1CCCO1 891483 MXZDLGROFUDUKZ-QFIPXVFZSA-N 493.629 3.706 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 918336 UMYOCWOHIUWIIG-JOCHJYFZSA-N 470.591 3.832 0 40 JHAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCCOCC)c3nc4ccccc4nc32)cc1 2323393 KGIFQRWXAZGYSR-UHFFFAOYSA-N 475.549 3.879 0 40 JHAB O=C(CCCCCn1c(S)nc2ccc(Br)cc2c1=O)NCc1ccco1 2973906 QJFARHGKIDDVHK-UHFFFAOYSA-N 450.358 3.918 0 40 JHAB COC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 3012399 INWCRFDYNGAURJ-MRVPVSSYSA-N 482.558 3.630 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1 3215498 DCXHWNOJFIYZOY-IBGZPJMESA-N 490.581 3.568 0 40 JHAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)c2C1 3284308 PEMYAOUVGRWCQV-CYBMUJFWSA-N 463.559 3.804 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1N1CCOCC1 3359524 VLWZHZUQHCYPAO-UHFFFAOYSA-N 472.574 3.897 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 3380500 PIXXMZLLRYTYAG-WZONZLPQSA-N 491.569 3.654 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1cccc(C(F)(F)F)c1 3530196 DYTMGGDOWUAZDH-SFHVURJKSA-N 460.408 3.821 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)[C@@H]1C(=O)OCc1ccccc1 8438722 RYFKTTSDNBCHFZ-QNVWVOQGSA-N 488.536 3.919 0 40 JHAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 8751621 PKZBGPSHEKGVLB-MOPGFXCFSA-N 485.631 3.773 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC 8815782 RJYFILSLSNWPEQ-WOJGMQOQSA-N 457.914 3.977 0 40 JHAB C[C@@H](OC(=O)c1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9222701 JRRNEZQICQSBSB-QGZVFWFLSA-N 463.490 3.553 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303544 DJVCSPKFDBRIRP-CYBMUJFWSA-N 487.969 3.981 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)c2)S1 9389811 LSGHHTSYJXOWHC-QVKFZJNVSA-N 496.589 3.575 0 40 JHAB COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc3S2(=O)=O)cc1OC 9416690 IUPLNWIYSJKBNK-XMMPIXPASA-N 494.569 3.903 0 40 JHAB COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(F)cc2F)cc1 9439336 QVOHCIDUNFXHED-UHFFFAOYSA-N 460.502 3.528 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)Nc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 9471110 MQRVNHBIAURXSC-SFHVURJKSA-N 453.564 3.608 0 40 JHAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1 9492505 WIBKBEQVTOMUTF-UHFFFAOYSA-N 482.558 3.690 0 40 JHAB 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COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)NC(C)(C)C)o3)cc2)cc1 12485302 OFIMEZOSGNOTDY-UHFFFAOYSA-N 476.580 3.553 0 40 JHAB COc1cc(Br)c(S(=O)(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1OC 12603050 HUSPMALKCQGZJK-CYBMUJFWSA-N 466.357 3.692 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1 12770799 JBKFKHDWEBMHDW-QHCPKHFHSA-N 472.607 3.777 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(SCC(C)C)sc3=S)CC2)cc1 12852705 PNMBKVORDBOVKF-UHFFFAOYSA-N 458.700 3.695 0 40 JHAB CCOc1cc(/C=C/C(=O)N2CCN(C(=O)C3CC3)CC2)ccc1OCCOc1ccccc1 12907521 PKNIVBSQQICNGS-UKTHLTGXSA-N 464.562 3.637 0 40 JHAB CCCc1ccc([C@@H](NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2cccs2)cc1 12973130 LEEIAHDNGQBVNU-OAQYLSRUSA-N 454.596 3.666 0 40 JHAB CCOCCCN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1 13026100 IWIAARDMVMASJA-QHCPKHFHSA-N 488.581 3.974 0 40 JHAB CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031095 PJYGZOQGAOEEIM-HHHXNRCGSA-N 498.587 3.966 0 40 JHAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 13057580 YQYKQNUGZLEKGH-UHFFFAOYSA-N 455.436 3.598 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13064757 QJUUSWSWWGHYNW-VWLOTQADSA-N 474.609 3.974 0 40 JHAB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1cc(-c2ccccc2)nn1-c1ccccc1 13095450 AQNVEJMYJHBYNG-UHFFFAOYSA-N 479.496 3.500 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 13164074 NDBKQYKSYZMFKH-JOCHJYFZSA-N 454.571 3.534 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCN(c2ccc(F)cc2)CC1 13504212 RWKLMAWDPYQGIB-HSZRJFAPSA-N 468.577 3.886 0 40 JHAB CN1CCN(C(=O)c2cc3cc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)ccc3s2)CC1 13584453 REAOPYRMRYJKMB-UHFFFAOYSA-N 478.039 3.909 0 40 JHAB O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 14120091 YLKUZIYQRIXLBF-QFBILLFUSA-N 480.615 3.616 0 40 JHAB COc1ccc(-c2noc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)c(OC)c1 14636789 DRDQTBKRPYCTRT-UHFFFAOYSA-N 489.440 3.500 0 40 JHAB COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1OC 15590253 HLSPYEFIWCWUBB-UHFFFAOYSA-N 491.569 3.539 0 40 JHAB CC(=O)c1ccc(NC(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 16890796 MBCKOQSYTSFVAY-OAQYLSRUSA-N 456.502 3.773 0 40 JHAB CCc1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1 17198308 RFRLAGYVGFLVIM-UHFFFAOYSA-N 461.591 3.733 0 40 JHAB O=C(NC[C@H]1CCC[C@@H](CNC(=O)Nc2ccc3c(c2)OCO3)C1)Nc1ccc2c(c1)OCO2 18212593 NUJYEAKTKTZCAR-IYBDPMFKSA-N 468.510 3.894 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19867952 FNFIQUWRAZBAQU-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB O=C(CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)OCC(=O)c1ccc(Br)cc1 19911292 LBRHFOQFTXMMCT-UHFFFAOYSA-N 478.298 3.723 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1Cl 20006617 YLZLATQRYDBGCP-NRFANRHFSA-N 476.957 3.694 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1OC 20495166 HUTXESPXLLTJMJ-RUZDIDTESA-N 468.575 3.684 0 40 JHAB 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468.557 3.839 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 105875906 VRHPYJHFCZUECI-MRBHHPDMSA-N 499.633 3.874 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222775230 IRLWYXFXPFCAJE-NRFANRHFSA-N 487.666 3.873 0 40 JHAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1ccccc1CN1CCOCC1 223272961 RFAMKRZCSFPAHW-UQQQWYQISA-N 459.546 3.508 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223811815 JOSPCYYOURDVHM-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223827858 UHQBYNQIBCWBFB-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccc(OC(C)C)cc3)s2)cc1 224564728 NXEDCHMBSRKEIT-UHFFFAOYSA-N 474.608 3.797 0 40 JHAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224610181 ZXMSVALNZHTSOQ-DEOSSOPVSA-N 495.645 3.592 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225236764 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408617442 BBHXBQWNOVWTQM-OAHLLOKOSA-N 459.395 3.644 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N[C@@H]1c1ccco1 408731280 JITPBLWDNYRYTK-YZIPPPLESA-N 463.342 3.807 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409057760 MCRGNSOEFSRBLA-VTPLCQIWSA-O 452.893 3.504 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccccc1Cl 409127166 QHBIDRYDBYJXEE-GFCCVEGCSA-N 451.704 3.637 0 40 JHAB COC(=O)c1ccccc1NC(=S)N1CCC(Cn2c(S)nc3ccccc3c2=O)CC1 1775966934 SFGTYMYDURWOCW-UHFFFAOYSA-N 468.604 3.581 0 40 JHAB CCc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 778656 HEVWOWCBJQBJRA-UHFFFAOYSA-N 470.522 3.993 0 40 JHAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 879676 QEUOGTXMJDUACW-UHFFFAOYSA-N 487.025 3.721 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 909465 IVUFSLUNXILSPM-OSPHWJPCSA-N 458.566 3.701 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCc2ccccc21)OCCO3 913451 RJALNHOUXLUCFD-DEOSSOPVSA-N 470.533 3.553 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCCc2ccccc21 913481 RUBDCOGVTYUWDI-DEOSSOPVSA-N 486.576 3.973 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1 915733 ZXSLZLHNAVXBSH-UHFFFAOYSA-N 464.503 3.809 0 40 JHAB CC(=O)Nc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 921354 GIEPWPMJXAECHI-RUZDIDTESA-N 487.560 3.978 0 40 JHAB O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325166 UZWJGBZMHFNRLA-CQSZACIVSA-N 484.894 3.514 0 40 JHAB CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 2397950 TZHRKWDFHIFUQF-FQEVSTJZSA-N 469.559 3.951 0 40 JHAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 2629601 JEVDDAQBUKILAM-QGZVFWFLSA-N 453.516 3.949 0 40 JHAB O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 3350056 MTBCBXSELJQJEL-GQCTYLIASA-N 475.817 3.710 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1ccc(Cl)s1 3376247 OEWNUEDEUZLBIF-QMMMGPOBSA-N 456.756 3.801 0 40 JHAB COCCNc1nnc(SCC(=O)Nc2ccc(Br)cc2Br)s1 3385689 HMHNWQNNBWNBBO-UHFFFAOYSA-N 482.223 3.852 0 40 JHAB CC[C@H](c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)N(C)C 3548457 QYXRZSCTGZNJPW-FXAWDEMLSA-N 481.622 3.865 0 40 JHAB COc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 4647782 TYICFQSIBREQOY-AWEZNQCLSA-N 490.484 3.958 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3F)c2)cc1OC 6267813 GRTYSLYSEWTLEP-UHFFFAOYSA-N 458.511 3.616 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc(C)c2)C(C)C)n1C 8400726 UUGBFZUMASPEDH-NRFANRHFSA-N 467.595 3.990 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 8443152 LTDNNEDBLGXEAU-SEXPAEGTSA-N 490.581 3.650 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1 8604673 UVMOYTREJUWEPW-UHFFFAOYSA-N 496.969 3.839 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)n1 8780435 BIMJZWQMFMOANA-UHFFFAOYSA-N 498.565 3.761 0 40 JHAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc(OC)c1OC 8791134 LQLLAUUQLHWZQV-UHFFFAOYSA-N 478.527 3.686 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1O[C@@H](C)C(=O)O 8815794 BQSVUMIXPDCYCT-BBJIBYMTSA-N 484.530 3.839 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)[C@H]1COc2ccccc2O1 8878264 CYLIDGBOIXUGBR-GOSISDBHSA-N 471.487 3.815 0 40 JHAB CSc1nn(-c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c(=S)s1 8884354 OICKCKKYJYHSDA-UHFFFAOYSA-N 475.573 3.952 0 40 JHAB CC(=O)Oc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 9198152 CFDJFTBDPLIIDG-KRWDZBQOSA-N 450.520 3.853 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F 9216320 HLSPNFADZMSRRX-DVSDUFGPSA-N 475.854 3.790 0 40 JHAB CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)s2)cc1 9224666 BCNWHMDESBDVET-UHFFFAOYSA-N 466.972 3.663 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc4c(c3)CCC4)C2=O)cc1 9245831 QXRZKUGAUFUXGI-UHFFFAOYSA-N 470.525 3.871 0 40 JHAB CN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1 9335471 AEBRTJOACSFHOF-UHFFFAOYSA-N 466.506 3.714 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 9376748 ZJALDLVTBQXWIN-XMMPIXPASA-N 472.607 3.782 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)o1 9412559 HESWZFHGYGDHPY-OAHLLOKOSA-N 456.524 3.561 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9464636 KUVLGNFZFZVUMP-UHFFFAOYSA-N 455.511 3.612 0 40 JHAB CCSc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1 9509520 BXJCPVZSDHROGI-UHFFFAOYSA-N 472.683 3.864 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)ccc2C)cc1 9516256 VDGOJRYEQNOLJD-UHFFFAOYSA-N 497.573 3.524 0 40 JHAB COc1ccccc1Nc1nnc(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)s1 9544908 PJWUAMHSPAHVMV-UHFFFAOYSA-N 457.537 3.836 0 40 JHAB COc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 9633679 FGKUCQLHSMDIAV-UHFFFAOYSA-N 457.546 3.891 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1 9638484 HPEJLXLZRMUYBC-UHFFFAOYSA-N 497.642 3.736 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1 9665779 KFWIASKZLHECDR-UHFFFAOYSA-N 460.519 3.659 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)cc1 9741556 NVBMTPYIQXUHFM-UHFFFAOYSA-N 450.486 3.858 0 40 JHAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3cccs3)C2=O)c(C)n1Cc1ccc(F)cc1 9752409 UACFPPCLCDFLHN-UHFFFAOYSA-N 453.495 3.528 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 9875298 RFHNCWGRRXFRFH-UHFFFAOYSA-N 496.633 3.841 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)C1 9949003 SUZNXTKQNDJDMP-HZPDHXFCSA-N 451.614 3.599 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 10218800 HJNJOZNDDGDAGK-UHFFFAOYSA-N 494.038 3.861 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 10364095 RPWPOVGINSJRSI-UHFFFAOYSA-N 482.002 3.672 0 40 JHAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)ccc1Cl 10365463 VKPZPNLLUHOURS-UHFFFAOYSA-N 489.377 3.974 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1C 10443689 APEZSBHCPPWBEE-UHFFFAOYSA-N 474.579 3.997 0 40 JHAB COc1cc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccccc4)no3)c2N)cc(OC)c1 12415736 SQRPGANUTGZSCP-UHFFFAOYSA-N 466.523 3.560 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 12480968 FQYUDWGQLHYCNI-MRXNPFEDSA-N 484.963 3.609 0 40 JHAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1 12483851 OQHWMZAZOOXNNO-SANMLTNESA-N 485.540 3.997 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 12542660 PXMWZBOMZDLAER-PXRHCINRSA-N 474.406 3.989 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4sccc4[C@H]3C)nc12 12558453 WXIOMFIUCBMQLT-OAHLLOKOSA-N 455.609 3.855 0 40 JHAB CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C)C)cc1 12789029 QWMHEMHAXAKOTP-HSZRJFAPSA-N 478.058 3.722 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1cccc(Br)c1 12820707 SJQJRDACEFOQPF-FQEVSTJZSA-N 489.322 3.912 0 40 JHAB COc1cc2ccccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12893495 WNSVZPNVVOWIIS-UHFFFAOYSA-N 462.930 3.788 0 40 JHAB CCOC(=O)Cc1nnc(S[C@H](C)C(=O)NCc2ccccc2Cl)n1Cc1ccccc1 12946947 LGDCEFXJVLQLCX-MRXNPFEDSA-N 472.998 3.882 0 40 JHAB CC(C)C[C@H](CNC(=O)c1cc(Br)c(Br)s1)N1CCOCC1 12996914 KYTYNYNLXIKVDF-LLVKDONJSA-N 454.228 3.750 0 40 JHAB CN1CCN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H](c2ccccc2)C1 13006142 CJLRTGZBSCLYRL-XOJXFWDVSA-N 467.635 3.780 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2cccnc2)n1C 13127799 QYAHDBKSDNMUQD-UHFFFAOYSA-N 455.569 3.520 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(Cl)c1 13149755 RFKSZTYRHMHQBM-FATZIPQQSA-N 463.962 3.575 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495619 FDFIWKWVJGZHSW-JTHBVZDNSA-N 462.554 3.749 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)c(OC)c1OC 13567302 IBQKQYOHTMASCJ-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 13671570 SZRKTLGSAHMLFR-UHFFFAOYSA-N 454.548 3.960 0 40 JHAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)Nc1nc2ccc(F)cc2s1 14094002 GJIAMCKKSZDJPY-UHFFFAOYSA-N 469.567 3.942 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c1 14154745 DQHNUGWAEOMZGG-GOSISDBHSA-N 487.603 3.589 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 14257311 GJMQAVSZQVAFNE-WLJFKGHSSA-N 450.535 3.671 0 40 JHAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F 15548707 BDXLKEGTKRRHGT-NRFANRHFSA-N 465.522 3.929 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4F)c3)nc2s1 15772437 VZKUOCXQEBHEPB-UHFFFAOYSA-N 496.520 3.617 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC(=O)NCc1cccs1 16215941 UXBJIACVGYDZLT-UHFFFAOYSA-N 468.535 3.704 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1cccs1 16699883 YPDMKEUGXXGBBD-KAKTVLCNSA-N 465.383 3.777 0 40 JHAB CCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)NCc4ccccc4Cl)n3n2)cc1 16842632 LIOZGYOYCZJVMT-UHFFFAOYSA-N 453.955 3.709 0 40 JHAB COC(=O)[C@@](NC(=O)c1ccccc1OC)(Nc1ncc(Cl)cc1Cl)C(F)(F)F 18187877 TZFPVBVMFWTTPX-INIZCTEOSA-N 452.216 3.671 0 40 JHAB COc1ccc(CNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 20111905 KDHAHJZAOTXSTP-UHFFFAOYSA-N 498.601 3.841 0 40 JHAB CCOCCCn1c(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 21330991 GEFJIRINQJFIQJ-LJQANCHMSA-N 496.637 3.619 0 40 JHAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(OC)c4)nc23)cc1 21663748 UWIRZPMBQXVTLJ-UHFFFAOYSA-N 454.486 3.972 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2Br)c1 22229791 MWSXHOBIJPIVLE-KRWDZBQOSA-N 453.358 3.558 0 40 JHAB CC(=O)N(c1nc(CSc2nnc(C3CC3)n2CCC(N)=O)cs1)c1ccccc1F 22749363 QTIMFGICRDWWFY-UHFFFAOYSA-N 460.560 3.603 0 40 JHAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cccc(Cn2ccnc2)c1 25177661 PUPHHKXFJVJXOW-UHFFFAOYSA-N 467.323 3.709 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(F)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640406 PTZAIYMRVHJJOB-WMZOPIPTSA-N 470.975 3.771 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1 32865843 REVXAMNJWXTVLH-NRFANRHFSA-N 469.973 3.728 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 35104700 PPVXKYQWDIPIRQ-AWEZNQCLSA-N 457.531 3.668 0 40 JHAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4cc(CO)ccc24)CC3)cc1OC 36359980 GXPKVJBLFRFOAJ-QHCPKHFHSA-N 479.558 3.985 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)c(C)c1 39975520 GKQHSVRSDFYUCZ-UHFFFAOYSA-N 462.550 3.884 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3[nH]c(Cc4ccccc4F)nc3c2)cc1 40150148 YZTCLXUKZSVMHN-UHFFFAOYSA-N 452.511 3.795 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cccc(C)c5)CC4)nc3s2)cc1 41077533 UYCAPOVDYKJRNE-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3ccc(F)cc3)CC[C@H]1CC(=O)O)=NCC2 49590394 UXWXSVDGGBSVRL-HKUYNNGSSA-N 468.525 3.831 0 40 JHAB biogenic,in-vitro CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4c(OC)cccc4OC)c3)nn12 57316573 XOASRXPJFQSWCY-UHFFFAOYSA-N 468.564 3.559 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1 57327584 FRNRGQDBMOGEGA-UHFFFAOYSA-N 468.362 3.743 0 40 JHAB CC[C@@H](CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1)N1CCCC1=O 58244726 YEGVVNTXKKQYIJ-NRFANRHFSA-N 457.596 3.625 0 40 JHAB CC[C@H]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)sc2C1 59318025 LITAAFLRLDZCFW-AWEZNQCLSA-N 451.589 3.837 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(Cl)cc3)Oc3ccccc32)cc1 64986249 YPZNPDLPDVFHCO-NRFANRHFSA-N 458.923 3.944 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Br)c2=O)c1C 67218497 RKTUULGQFGFAJE-UHFFFAOYSA-N 498.402 3.910 0 40 JHAB Cc1cccc2cc([C@@H]3SCC(=O)Nc4c3c(O)nn4[C@@H]3CCOC(C)(C)C3)c(=O)[nH]c12 96117100 LTMNJWPQWULUCO-KUHUBIRLSA-N 454.552 3.643 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C\c2ccco2)ccc1N1CCOCC1 97986599 ZSWPAPZRSCKWPI-LUAWRHEFSA-N 483.546 3.578 0 40 JHAB Cc1[nH]c2c(C(F)(F)F)cccc2c1CCN/C(Nc1ccccc1)=C1\C(=O)NC(=O)N(C)C1=O 101378181 POEHFBPIDUBDGE-ZZEZOPTASA-N 485.466 3.659 0 40 JHAB Cc1cc(C(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)n1Cc1ccccc1Cl 102129315 HTVSCDJPENKENJ-WOJBJXKFSA-N 482.964 3.874 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1 111458562 YFQAIEFHEAECGV-XKZIYDEJSA-N 475.501 3.622 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc(Cl)c1 139104314 VPGLJFFSYOMQNR-UHFFFAOYSA-N 450.727 3.993 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 216255733 QJLNYAKNHWXLHS-NFBKMPQASA-N 458.624 3.937 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccccc3F)C2)cc1Cl 222534008 DJXNEVZSXQGLFQ-MRXNPFEDSA-N 454.951 3.547 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222930941 WCZUBQFPIBMSQX-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222988190 SCWSFDDPCUYWBI-NRFANRHFSA-N 495.645 3.794 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1OC 223498521 WMSVOAJTEMYYTH-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccccc1C(C)(C)C 223736248 KNCCUJVNSDCOKY-OAQYLSRUSA-N 462.612 3.733 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(OC)c(OC)c1 223799828 KTMFENNHIHWKCQ-MRXNPFEDSA-N 476.580 3.546 0 40 JHAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224343316 UHKNTZGTJCTCOX-FQEVSTJZSA-N 474.623 3.865 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1C(=O)NC(C)C 225155852 WDUAFZFSZJMVHA-UHFFFAOYSA-N 463.581 3.592 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225428800 BQVFKBLKQNJFMP-MRXNPFEDSA-N 487.528 3.688 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCc2nc(-c3ccc(Br)cc3)no2)CC1 225820463 ZQCZLUYDKJCNKY-UHFFFAOYSA-N 471.355 3.789 0 40 JHAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2CN2CCCC2=O)cc1 225850198 DQUCKGSCYZWTMR-JLPGSUDCSA-N 457.530 3.798 0 40 JHAB S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1 225909127 FTTNPCVAPXQGII-FQEVSTJZSA-N 452.628 3.843 0 40 JHAB C[C@@H](OC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@@H](c3ccccc3)[C@H]2C1)C(=O)c1ccc(Cl)cc1 226404563 IFVDNUREXQREPB-GJPQFLOISA-N 465.933 3.879 0 40 JHAB CN(Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1 257269909 MRXSVKROEDQBET-XMMPIXPASA-N 460.977 3.623 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4F)CC3)CCN2C)cc1 257333597 YCGALTDRVDRZTN-DEOSSOPVSA-N 467.585 3.521 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SC(C)C)s3)Oc3ccccc32)cc1 260800795 XIXCLBVRMVIVFB-GOSISDBHSA-N 490.632 3.942 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 260841252 LDIIXTVSCYRJOC-DJJJIMSYSA-N 468.522 3.547 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOCc3ccccc3)Oc3cc(C)ccc32)cc1 260846256 JPJJCYZKNVAKGV-RUZDIDTESA-N 480.586 3.593 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)cc1Cl 408585207 XQSCTXGJAMWTQS-QGZVFWFLSA-N 465.015 3.887 0 40 JHAB 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)cc1 408640870 KBFGLBYAPHKREY-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1C 408657716 IXMZHQVDLTXDDW-YUXAGFNASA-N 460.530 3.942 0 40 JHAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)c(OCC)c1 409052944 FMGMWFXCVFMXEG-MOSHPQCFSA-N 470.547 3.640 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)OC 409153004 CIMUGIUVHRGEIY-CIAFOILYSA-N 498.557 3.929 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(I)c2)C1=O)Nc1cccc(F)c1 409241880 PBDFUAHNUDEMQL-VIZOYTHASA-N 498.273 3.811 0 40 JHAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2ccc(Cl)cc2)C(=O)N(C)C1=O 409379244 WDOPSQKQFLZKHY-UHFFFAOYSA-N 476.917 3.525 0 40 JHAB O=C(Nc1ccc(CNC(=O)c2ccc(Br)cc2)cc1)Nc1ccc2c(c1)C(=O)NC2=O 521683665 MFAJNQLIYBOQSS-UHFFFAOYSA-N 493.317 3.907 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCC[C@H](CO)C3)cc2Cc2cccc(c2)C1 643580561 WMBXDBUXCFESJQ-VWLOTQADSA-N 480.649 3.989 0 40 JHAB O=C(c1cccc(C(F)(F)F)n1)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988568 WHGHBQQLRWZHNL-NRFANRHFSA-N 451.420 3.668 0 40 JHAB CCOc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 785629 OMCRLQOJRLQXQA-UHFFFAOYSA-N 476.595 3.556 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)CC2)cc1 792371 FEXSLDZEGJBNII-UHFFFAOYSA-N 496.614 3.551 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccccc1)C1CCCCC1)OCCO3 1373855 ZBCUALXJVMEJOK-UHFFFAOYSA-N 486.576 3.669 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCc4ccccc43)cc2)cc1 2634369 WWKVVHHWJZIWCS-UHFFFAOYSA-N 466.559 3.879 0 40 JHAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3cccs3)c2c1=O 2636807 SOUBHHITTGQVPZ-UHFFFAOYSA-N 471.585 3.861 0 40 JHAB aggregator COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)cc1 2639407 VJJZMRPROSLDFY-UHFFFAOYSA-N 474.542 3.925 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)NCc1ccccc1Cl 2657178 DBZIDGQXOUCFMT-QFIPXVFZSA-N 450.922 3.541 0 40 JHAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCO4)c1 2687800 OEVFZGPGGJBXCS-UHFFFAOYSA-N 470.481 3.917 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cc(Br)ccc2Br)c1 3250452 POPCVXGADSIBGX-UHFFFAOYSA-N 499.202 3.512 0 40 JHAB COCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccccc1Cl 3309248 FAWWDUMWPBSDHZ-UHFFFAOYSA-N 472.954 3.941 0 40 JHAB Cc1cc(NC(=O)CSCC(=O)O[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)no1 3420207 DXFGDXBZKWJJGT-LLVKDONJSA-N 490.588 3.986 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3459093 RODZPQQZNNLGJB-UHFFFAOYSA-N 462.877 3.514 0 40 JHAB COc1cc(NC(=S)NC(=O)COc2ccc(Cl)cc2OC)ccc1NC(=O)C(C)C 5944550 JAVXILDTDJFPJB-UHFFFAOYSA-N 465.959 3.844 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6195317 ZCNHCVFOYAJDOZ-UHFFFAOYSA-N 485.581 3.742 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)o2)cc1 6512038 AUNOGQCPRKPBQS-UHFFFAOYSA-N 488.591 3.701 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3c(C)cccc3C)cc2)n1 8723366 RVOXDJOYPJLTHM-GOSISDBHSA-N 454.552 3.917 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2nc3ccc(SC(F)F)cc3s2)cc1 8724866 AEXCHTYWZHYVKA-UHFFFAOYSA-N 457.549 3.955 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(Cl)cc1 8927421 JAARRMBBRCNSHQ-LBPRGKRZSA-N 469.708 3.566 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1 9125851 XDWFJIKDKUCWIG-UHFFFAOYSA-N 475.592 3.621 0 40 JHAB COc1ccc(CN(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 9190532 PPDVTAATHNBHKD-HKUYNNGSSA-N 465.999 3.949 0 40 JHAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OCC 9409289 LXEIKJWDLWPWLC-XMMPIXPASA-N 451.523 3.897 0 40 JHAB CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1 9519821 TYRBRVDODYCWAU-UHFFFAOYSA-N 495.601 3.659 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 9539867 QVLKYQYFOCQYGC-LJQANCHMSA-N 485.606 3.560 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccn4)cs3)cc2)nc(OC)n1 9546571 WELJITUOJGFGOJ-UHFFFAOYSA-N 470.536 3.557 0 40 JHAB CCN(C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9562524 QNONECHZIUMSNM-QGZVFWFLSA-N 482.697 3.563 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)C3CCCCC3)sc2NC[C@H]2CCCO2)cc1 9579671 KWBCKNLYNOJVRI-MRXNPFEDSA-N 484.665 3.982 0 40 JHAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cs1 9780352 DELBHUCAGWBNNI-UHFFFAOYSA-N 498.051 3.892 0 40 JHAB COc1cccc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1 9831554 SXQCAIRXEQRZKN-UHFFFAOYSA-N 467.529 3.867 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 10036585 JEWNZQLDXJQBKS-UHFFFAOYSA-N 491.548 3.990 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 10090930 QTEMMTNVLYMFOS-UHFFFAOYSA-N 454.534 3.868 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCN(C)CC1 12138029 GQAMTRQEMOKANY-AWEZNQCLSA-N 480.790 3.896 0 40 JHAB CC(C)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 12482012 ZBLHUNOFSYOACZ-BKMJKUGQSA-N 475.593 3.582 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4ccc(F)cc43)cc2)C[C@@H](C)O1 12760818 XZXMBAIHPGHKFD-SXGZJXTBSA-N 464.584 3.591 0 40 JHAB Cc1nc2nc(SC[C@H](O)COc3ccc(-c4ccccc4)cc3)nn2c(C)c1CC(=O)O 12817660 PQUPWCUKTJSSSP-LJQANCHMSA-N 464.547 3.567 0 40 JHAB 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](C4=CC(=O)OC4)CC[C@]32O)C1 12871709 PERJXZOIRVHGPJ-CZPYQMLGSA-N 474.594 3.717 0 40 JHAB biogenic CCCCN(Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S)[C@@H]1CCS(=O)(=O)C1 12889441 RGWPOIAXWLACFE-IAGOWNOFSA-N 470.686 3.568 0 40 JHAB Cc1cc(OS(=O)(=O)c2ccc(I)cc2)c(C)cc1CN1CCOCC1 12953940 SELXYMKGWBBKCG-UHFFFAOYSA-N 487.359 3.508 0 40 JHAB C[C@@H](CC(=O)Nc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1)NC(=O)c1ccccc1 12989253 IUXOPOZLUUWEAJ-GBESFXJTSA-N 457.596 3.785 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC 13062976 PGIWPEVINZXEAK-UXHICEINSA-N 489.359 3.935 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)CCN5S(C)(=O)=O)c(=O)c23)s1 13113060 JZULWFDYFBKNJT-UHFFFAOYSA-N 485.612 3.700 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)c1 13506951 MUVVKWIMXHCEPN-RUZDIDTESA-N 475.545 3.851 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 13857040 TUWSTGJBAKVESP-NDPZIEMXSA-N 472.541 3.797 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)cc2NC1=O 14237377 SSPBBDHJLSYNRF-KDOFPFPSSA-N 497.552 3.713 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 14871234 GFBVBMZIYQZOIP-PMACEKPBSA-N 451.567 3.944 0 40 JHAB Cc1c(O)ccc2c(COC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)cc(=O)oc12 16156738 KJUVREKSKKSYSU-UHFFFAOYSA-N 466.515 3.591 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)c2)C1 18236746 ANZCBYPSOMXLHN-PNCHPQGNSA-N 484.597 3.745 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3OC)CC2)cc1Cl 20018118 ICZKLULDMWEHQO-OAHLLOKOSA-N 466.987 3.635 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 20110759 KWMAXWDSBJMVPR-VWLOTQADSA-N 468.575 3.684 0 40 JHAB COc1ccc(C(=O)OCCOc2ccccc2C(C)=O)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 21993875 UOSOWXDGZCSGDF-ROUUACIJSA-N 489.590 3.800 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc1 22230233 QLRGJQXXJKYVTP-OAQYLSRUSA-N 474.579 3.752 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 22271674 IRBAGYLSHJMEDI-DEOSSOPVSA-N 481.574 3.572 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccccc2F)N2CCN(c3ccccc3F)CC2)c1=O 22697695 KAHIEBPMIFJLPJ-VWLOTQADSA-N 469.532 3.699 0 40 JHAB CCCn1c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 22792482 FBGZFMJEYOEWRX-DHZHZOJOSA-N 481.666 3.528 0 40 JHAB COc1ccc(CN2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1OC 22914982 BBFCCXVFJBCHJC-UHFFFAOYSA-N 476.602 3.987 0 40 JHAB COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)N3CCN(c4ccccc4)CC3)c21 23137836 ZPMXRBNEVZDXOS-UHFFFAOYSA-N 474.590 3.573 0 40 JHAB COc1ccc(-n2c(SC[C@@H]3CNC(=O)O3)nc3sc4c(c3c2=O)CCCCC4)cc1 24752841 SVNUMWPGPICEEG-HNNXBMFYSA-N 457.577 3.925 0 40 JHAB COc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 26947267 XXMBBHALIHEXDT-AEFFLSMTSA-N 451.972 3.640 0 40 JHAB COC(=O)c1sccc1NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 29478499 URWGVBJMVGOFOV-UHFFFAOYSA-N 451.342 3.788 0 40 JHAB COc1ccc(CN(C)C(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OC 30756397 ICDVFRZOORAZMD-UHFFFAOYSA-N 470.522 3.677 0 40 JHAB O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)NC1CCN(Cc2ccccc2)CC1 31661940 GQGSWRXSPNVOGK-DEOSSOPVSA-N 457.018 3.677 0 40 JHAB Cc1ccc(C)c(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)c1 32615569 UULNVGAPMZELEO-UHFFFAOYSA-N 475.574 3.612 0 40 JHAB CN1CCC2(CC1)C[C@@H](NC(=O)c1cn(C)nc1-c1ccc3c(c1)OCCCO3)c1ccccc1O2 32721457 LDJZGYCAEUSPCT-JOCHJYFZSA-N 488.588 3.966 0 40 JHAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCc2ccccc21 32815270 ISUWCRQURGKKBF-MRXNPFEDSA-N 496.460 3.962 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 33547450 DFNOAILYFIMAMW-UHFFFAOYSA-N 491.976 3.802 0 40 JHAB O=C(NCCc1ccc(F)cc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 40058119 QPCOVMPEEJQOHI-UHFFFAOYSA-N 477.462 3.964 0 40 JHAB Cc1cc2ncn(CCCC(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)c2cc1C 40135207 WVBLZZRTKWBMRC-UHFFFAOYSA-N 468.001 3.870 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N3)cc1 40399897 HSRSXXBYBPCERB-CYBMUJFWSA-N 474.304 3.893 0 40 JHAB CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NC1CCN(CC(F)F)CC1 58137002 ZKMZUYXXCCMECV-UHFFFAOYSA-N 470.314 3.778 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 59427876 VDCGRLLIBUXVAA-LWUPDDLQSA-N 484.577 3.966 0 40 JHAB Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2 64814346 BMCAMMQVILUNCT-UHFFFAOYSA-N 477.439 3.612 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCCc3ccc(Cl)cc3)c2=O)cc1C 67205703 UTNXIGJZSFKPRL-UHFFFAOYSA-N 482.005 3.902 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)CC1 67216407 NYCGZPVEOLEWON-UHFFFAOYSA-N 485.631 3.958 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 71327061 SQQKEKOUNOEXKJ-UHFFFAOYSA-N 475.427 3.673 0 40 JHAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1)c1cccc(F)c1 72321406 FDTUZOIGSDVQGB-ISKFKSNPSA-N 452.457 3.678 0 40 JHAB biogenic,in-vitro CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)CC1 80444049 HVAILZNPTIBJPR-UHFFFAOYSA-N 465.572 3.666 0 40 JHAB Cc1ncc(CN2CCN(CCO)CC2)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12 96116533 DOVSDHXXVZPIIW-UHFFFAOYSA-N 459.546 3.508 0 40 JHAB biogenic O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(/C=C/c2ccccc2)CC1 98087172 PEEGCKYOYLKCME-KHMHUBCMSA-N 488.053 3.697 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 100399155 PALNRDLUJQCCEN-PMASJOIYSA-N 490.556 3.969 0 40 JHAB COc1ccccc1CN/C(Nc1ccccc1)=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 101382572 MCTBKZNONZCMHD-FCQUAONHSA-N 456.502 3.700 0 40 JHAB Cc1c(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)c2ccccn2c1C(=O)c1ccc(F)cc1 105740352 PJVCHDNYRDKSLM-STHOXOPSSA-N 462.546 3.592 0 40 JHAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1 223481684 KPPNHFCOBPYKJM-UHFFFAOYSA-N 458.967 3.868 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C(=O)NCCO)c2ccccc2)cc1 223526090 QKLPCKWVQIVSGP-RUZDIDTESA-N 482.964 3.606 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224254893 ALGUANXPHIOLAY-VWLOTQADSA-N 499.677 3.936 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224359862 NIJAQRRRPNLGME-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224692900 DLEWDOGJOZSEPZ-UHFFFAOYSA-N 487.666 3.934 0 40 JHAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c1 224721286 BDNYVPSOTPDMJJ-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225205880 IVIMVYTZDNLCOW-NRFANRHFSA-N 498.020 3.579 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3OC)S(C)(=O)=O)s2)cc1 225216187 PPUKBFOIDWHFAK-LBPRGKRZSA-N 496.998 3.669 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC(C)(C)Oc4cc(C)ccc43)CC2)cc1 225500160 LMOXLPUJKANTBZ-JOCHJYFZSA-N 472.607 3.823 0 40 JHAB COc1cccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 225557990 KXDKXDPTULQAKS-UHFFFAOYSA-N 474.623 3.560 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225562819 GKFOOYHAURSOBY-IBGZPJMESA-N 494.057 3.665 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1 225964672 FBBFJOQLAUIMRS-UHFFFAOYSA-N 493.585 3.936 0 40 JHAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)c(O)nc2c1 253616914 YFUFSDDIJJIUDO-GBXCKJPGSA-N 461.614 3.918 0 40 JHAB COc1ccc(-c2nc3sc(=Cc4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1OC 254607406 OFJPNNYVBAVDPB-UHFFFAOYSA-N 481.574 3.816 0 40 JHAB C[C@@]1(CCC(=O)O)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)CC1CCCC1)CCO3 257303042 SFNSMIBUERAHDN-DXIFLTQJSA-N 473.566 3.664 0 40 JHAB CN(c1ccccc1)c1ccc(C[C@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)nn1 257319166 VRAWLODWCYZMCW-HXUWFJFHSA-N 453.550 3.920 0 40 JHAB COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c1 408578680 LLLQXKHRUNBVIQ-NRFANRHFSA-N 487.556 3.690 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408647751 XJNRGPVTRVOPLY-IPHXSNPTSA-N 464.905 3.754 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1C 408674028 YEZHIWGKTSJZOZ-QCWVNVONSA-N 472.541 3.797 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Nc2cccc(C(=O)Nn3c(C)ccc3C)c2)CC1=O 408677501 BZFMVEQDGCXVAQ-HXUWFJFHSA-N 460.534 3.879 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)c1ccccc1 409121327 WDRFAYUCAUWGDU-QGZVFWFLSA-N 469.538 3.721 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 409133034 LZLVFDLLHTTYKN-LZYBPNLTSA-N 494.884 3.626 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2CC)c1 409366941 XUXZAWUHOJXAOE-UHFFFAOYSA-N 499.568 3.665 0 40 JHAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)Cn4ccc5ccc(F)cc54)CC3)CO2)O1 643550495 ILYWRJPDXKUUAW-WRALFONMSA-N 458.574 3.887 0 40 JHAB O=C(Nn1c(SCC2CCCC2)nc2ccsc2c1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889049282 VYHFCTQHGVCRFR-GOSISDBHSA-N 482.631 3.859 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 656053 QKNLYLFFSUSZSI-UHFFFAOYSA-N 459.955 3.564 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc(C)c2)C(C)C)n1C 686488 UUGBFZUMASPEDH-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N 906590 ZELMLCNAXVIDEP-UHFFFAOYSA-N 483.638 3.802 0 40 JHAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1O 955869 JXKZSLSNRQQZGF-QGZVFWFLSA-N 456.300 3.682 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1C[C@@H](c2ccccc2)CC1=O 1440687 RZWYGTTVPHRETF-IBGZPJMESA-N 450.516 3.652 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 2409557 SQXMXBQFMSZHIC-SUWCGCSTSA-N 475.854 3.790 0 40 JHAB COc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3cc4c(cc3c2=O)OCO4)cc1 2688334 YVESGOGASMFLSN-UHFFFAOYSA-N 486.480 3.617 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(OC)cc3c2=O)cc1 2693248 VUOBNFUVDNZJNL-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB Cc1nn(CCc2nnc(S)n2-c2cnn(Cc3ccccc3)c2)c(C)c1Br 2808353 CTBSAYAKLOEBSW-UHFFFAOYSA-N 458.389 3.619 0 40 JHAB O=C(COc1ccccc1)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]12 4235485 SOGYHXDCAARYKO-BKJQLSFMSA-N 490.512 3.757 0 40 JHAB biogenic,in-vitro COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1 4236429 VEFBVXRBIWGTHM-PKOBYXMFSA-N 458.518 3.760 0 40 JHAB biogenic,in-vitro COc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2c1 8582846 BEWOHCJRIIRPBQ-KOSHJBKYSA-N 458.566 3.587 0 40 JHAB CO[C@@H]1[C@H](OC(=O)/C=C\C=C\C=C/C=C\C(=O)O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 8614361 NGGMYCMLYOUNGM-PZUMPRIYSA-N 458.551 3.915 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 8876459 XHQQIGWWFXMFSA-VYRLLOQTSA-N 472.589 3.693 0 40 JHAB biogenic COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc3c(c1)CCC(=O)N3)CC2 8945376 ORVPTDFHGNFPDG-DEOSSOPVSA-N 484.599 3.986 0 40 JHAB O=C1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 8995140 BALSSSKUZWURQG-TVQWTUMOSA-N 498.489 3.614 0 40 JHAB COC(=O)[C@](NC(=O)c1ccccc1OC)(Nc1nc2c(C)cccc2s1)C(F)(F)F 9088204 KCMVKPUGMVMBTE-IBGZPJMESA-N 453.442 3.887 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9127618 ZQKWQZPDDFRYNI-CQSZACIVSA-N 492.523 3.908 0 40 JHAB COc1ccccc1N1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1 9130928 FHXOOEHQMAEZRR-SFHVURJKSA-N 467.875 3.822 0 40 JHAB COc1ccc2c(C)c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)oc2c1OC 9420369 RKUZSDCJQYLVFR-UHFFFAOYSA-N 456.926 3.663 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(C(=O)c2cccs2)CC1 9468763 NRRVERVHXVRXQK-UHFFFAOYSA-N 496.035 3.862 0 40 JHAB Cc1sc2nc([C@H](C)OC(=O)c3ccc4c(c3)C(=O)N(Cc3ccncc3)C4=O)[nH]c(=O)c2c1C 9492352 HSFUJOULRFKZHP-ZDUSSCGKSA-N 488.525 3.711 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)sc(C)c1CC 9510251 YEXAAVMIGWHHPG-UHFFFAOYSA-N 465.524 3.617 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 9633465 ILTDLJOLPGVBEA-HQPKTYMTSA-N 485.899 3.963 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1 9665434 YVHSOHZECNTNDF-UHFFFAOYSA-N 488.569 3.903 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc12 9671600 WCCFUKWUNNOTQT-UHFFFAOYSA-N 484.578 3.681 0 40 JHAB Cc1cc(Br)ccc1NC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12 9820021 XBCCWFXOEUOEAP-UHFFFAOYSA-N 487.741 3.994 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)sc2c1CC[C@@H](C)C2 9884192 OMDLWCPBSOVVRL-WZQKQDCOSA-N 495.601 3.772 0 40 JHAB COc1cc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)cc(OC)c1OC 9910174 AUAJSZHJMGGNLG-UHFFFAOYSA-N 458.518 3.949 0 40 JHAB CC(C)[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccs1 10864681 VEDFUDULACESPZ-FQEVSTJZSA-N 453.655 3.923 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCc4nnc(-c5ccccc5)o4)cc3C2=O)cc1 11166291 BACXSLGECLFZOP-UHFFFAOYSA-N 482.452 3.853 0 40 JHAB Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NC[C@H]2CCCO2)cc1 11695904 YRERFXFVJVYXFO-GOSISDBHSA-N 471.604 3.605 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(F)cc(F)c21 11726442 XAOLJEBGGTXUAV-GCUNECTNSA-N 495.573 3.540 0 40 JHAB COc1ccc(-c2nnc(SCc3c(OC)c(OC)c(OC)c4c3C(=O)OC4)o2)cc1OC 12371381 VQUITAVHPSZDCS-UHFFFAOYSA-N 474.491 3.742 0 40 JHAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12769746 GMASBRMMCYGDQH-UHFFFAOYSA-N 450.438 3.511 0 40 JHAB COc1ccc(N(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 12788819 KFRQCCXZKOXOEE-UHFFFAOYSA-N 466.559 3.563 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)n2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)c1C 12925141 GZBQELCJJCZSMK-OAHLLOKOSA-N 460.556 3.505 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccccc3N3CCCCC3)CC2=O)cc1 13030465 LMMOUUZUSOSUIQ-FQEVSTJZSA-N 498.649 3.699 0 40 JHAB C[C@@H]1Cc2ccccc2N1CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 13038054 PNTNYAAXXQVYEG-CTFRJJSNSA-N 455.967 3.944 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13117424 RWBUIKRRMOHWMX-GOSISDBHSA-N 492.623 3.729 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13117825 DCOXCZBLBIKOJV-KRWDZBQOSA-N 478.596 3.733 0 40 JHAB NS(=O)(=O)c1ccc(CCNc2cc(-c3ccccc3)c3cc4c(cc3n2)OCCO4)cc1 13149940 ZQUJAUQDMIWOMU-UHFFFAOYSA-N 461.543 3.975 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 13500524 JVGFFJVFGYXFCP-XMMPIXPASA-N 478.572 3.510 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21 14052601 QFNIBPZJRBMJFS-UHFFFAOYSA-N 474.517 3.638 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1OCc1ccccc1 14129300 BMKPNOSXWHPEEG-UHFFFAOYSA-N 452.532 3.539 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 14184899 AFRNKXSCDXQGHB-QFQXNSOFSA-N 459.477 3.760 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC 14257357 BKSNPUAWORNBNS-MGSPXPDISA-N 487.581 3.597 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c(Br)c1 15397521 POLOKZUIOHVLAE-OAQYLSRUSA-N 456.296 3.909 0 40 JHAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16001179 WTKCPNVPSAMAJS-QPXQOZNCSA-N 456.329 3.733 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16001937 RZMCTNYJWIFFMY-QUMGSSFMSA-N 493.519 3.565 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc2ccccc2c1 16033648 NADAMMMMTDIMII-BOCITWAFSA-N 457.917 3.924 0 40 JHAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(I)cc1C(=O)O 16450845 SVJMFGBKJSFFIQ-RMKNXTFCSA-N 452.273 3.516 0 40 JHAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3c2=O)cc1 16953795 DYFWEHWTKZSUNC-UHFFFAOYSA-N 482.496 3.776 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1 19220979 VOWLDARMKFXPRO-UHFFFAOYSA-N 452.530 3.732 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1 20080421 IHAIHTGVOVNSMU-WIOPSUGQSA-N 488.592 3.704 0 40 JHAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 20209231 CQEPNMFUMGCXEB-UHFFFAOYSA-N 479.524 3.515 0 40 JHAB C[C@@H]1[C@@H](NC(=O)COc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCC3)[C@H](O)[C@@H]12 20466907 ZKYAONUDHXYWAA-QOQAKOHJSA-N 456.627 3.632 0 40 JHAB biogenic,in-vitro CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc([C@@H](C)CC)cc1 21555161 JKTBOYATTKEICD-HNNXBMFYSA-N 486.565 3.575 0 40 JHAB O=C(NCCSCc1ccsc1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 21963201 BQHCNEKUYNIXNJ-UHFFFAOYSA-N 475.455 3.615 0 40 JHAB COc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(c4ccc(C)cc4)C3)n2)cc1OC 22256226 XTDTVGCOYUJWCI-IBGZPJMESA-N 450.539 3.937 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)CC2)cc1OC 22539802 RBJRCMHBQQPIRM-IBGZPJMESA-N 474.623 3.907 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698078 USLHSUSPUUMOQQ-DEOSSOPVSA-N 496.995 3.823 0 40 JHAB Cc1ccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(c3ccccn3)CC2)cc1 22698110 NVJTVPFHYPVHFF-MUUNZHRXSA-N 481.600 3.921 0 40 JHAB Cc1nn(C)c(C)c1CN1CCN(C(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)CC1 22708768 IZGHSNIZSJSSIH-UHFFFAOYSA-N 472.943 3.518 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 22754573 UULPBAIALRMOHY-UHFFFAOYSA-N 495.424 3.808 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc(Cl)s2)CC1 22928257 XVXMSYQMURJWJW-UHFFFAOYSA-N 481.021 3.972 0 40 JHAB CC(C)n1cc(C(=O)N2CCN(CCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108720 HKLFOYNVNRBZGF-UHFFFAOYSA-N 469.589 3.720 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC[C@@H]1COc2ccccc2O1 23222410 SINXKYRRXGZSEY-YVNCXZRQSA-N 495.963 3.714 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O 23819668 QKQAPHMYIAVIJT-HHHXNRCGSA-N 462.594 3.679 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cs2)cc1 23955818 VGUKTUHFVUGZRI-LFIBNONCSA-N 496.658 3.751 0 40 JHAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC(c2ccccc2)c2ccccc2)C1=O 23955825 ZJOLALJETRJHEL-LJAQVGFWSA-N 499.567 3.607 0 40 JHAB COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)c(OC)cc1Cl 24767447 VNKUFDHLCOBCKX-FQEVSTJZSA-N 496.745 3.525 0 40 JHAB COc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 25096894 LTQHALJVJUMJCR-KPKJPENVSA-N 458.580 3.666 0 40 JHAB Cc1noc(C)c1CSc1ncccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 27797184 KFPXBJGRGLFXQH-UHFFFAOYSA-N 466.563 3.665 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(-c2nncn2C)c1 31125230 SGAWQOISBGPUAO-GOSISDBHSA-N 488.411 3.735 0 40 JHAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCCC4)sc32)c1 32615316 FZQWHEIUHFTACR-UHFFFAOYSA-N 494.602 3.779 0 40 JHAB COc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1OC 33651398 FKMQSFWHFXYMKH-DHDCSXOGSA-N 469.357 3.515 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c(OC)c1 57316668 QQPKZTYKBJCWSE-UHFFFAOYSA-N 484.622 3.525 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3F)Oc3cc(C)ccc32)cc1 64986404 XBWQYKZSNIVILN-QFIPXVFZSA-N 456.495 3.738 0 40 JHAB Cc1cccc(N(C)C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1 67219008 NNKRJOBOTGNLNB-UHFFFAOYSA-N 474.908 3.838 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1OC 67237220 IUKXWJKHOAGUKR-UHFFFAOYSA-N 478.574 3.756 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(OC)c3)C2)c1 79112569 OKAUFVUVJGEAGO-DEOSSOPVSA-N 499.614 3.997 0 40 JHAB CN1CCN(C(=O)C[C@@H](c2ccco2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96113842 XSNPSHZSXOSYGK-SFHVURJKSA-N 474.513 3.760 0 40 JHAB biogenic O=C1[C@H]2N=NN(CC(=O)N(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 100033140 JEDRYOFIUJGPDT-FCHUYYIVSA-N 459.893 3.998 0 40 JHAB O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 100902127 ROBUBRPOHAZESY-OSIAAWHGSA-N 476.579 3.820 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102729165 XIPJFVLQFHAEMC-CQOQZXRMSA-N 488.496 3.762 0 40 JHAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1 141103012 VGDJEFCLJIZRQW-INIZCTEOSA-N 488.382 3.654 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223011751 IIAREJZRCBVBAI-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 223737078 UXXTVOMZPBWIMI-VXKWHMMOSA-N 465.531 3.966 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223797448 ISFIYJJIZBTVSG-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CN(c1ccc(C(=O)NCc2ccccc2CN2CCCCC2)c(Cl)c1)S(C)(=O)=O 224848571 KMQIXTJJRNNKBE-UHFFFAOYSA-N 450.004 3.652 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1 225878885 JTGIIKRUURJBAR-KRWDZBQOSA-N 468.670 3.653 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c3ccc(Cl)cc3)cc2)CC1 225949039 PAJRLVAVRAZVEV-LJQANCHMSA-N 464.971 3.554 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 226404455 FCIJWTDTDAOLCX-IFTMEDHYSA-N 458.514 3.868 0 40 JHAB CC(C)[C@H](C)[C@H](O)[C@@H]1C[C@]23CC(=O)[C@]4(O)C(=C2CC[C@@H]3[C@@H]1C)C=C[C@]1(O)C[C@H](O)CC[C@]41C 253532532 MUYUFHKTKLPWIW-JWDUQRAESA-N 458.639 3.544 0 40 JHAB biogenic,in-vitro O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3ccc4ncccc4c3)C2)c1 257267704 MIMFYNJTZYHACB-JOCHJYFZSA-N 473.573 3.567 0 40 JHAB Cc1ccc(C(=O)N2CC[C@@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cc1NCc1cccnc1 257279536 OHCIWMAFRRJADD-HHHXNRCGSA-N 474.536 3.789 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccccc1 260846822 ZWWQORDOXNQWQY-MBSDFSHPSA-N 465.575 3.749 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cc(C)cc(C)c2)cc1 260907977 VNNXXKBAWIXCQD-QFIPXVFZSA-N 480.586 3.763 0 40 JHAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C(=O)O)n[nH]1 408630496 ANEBPTHPXQAHHH-MFOYZWKCSA-N 471.926 3.542 0 40 JHAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408660567 AUNICICYSMIXQY-UHFFFAOYSA-N 468.506 3.603 0 40 JHAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408662697 XLSMUXLWWKFKEE-AWEZNQCLSA-N 479.316 3.705 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3)c(C)c2)cc1 408675348 WIIQKIKEZDWXJX-UHFFFAOYSA-N 454.548 3.890 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 408678521 SNEMNKUWCQVTGG-UHFFFAOYSA-N 472.538 3.681 0 40 JHAB O=C(NCCCN1CCOCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705229 ZXRVBQWRFHRUQQ-XMMPIXPASA-N 474.026 3.566 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 409028685 QEDLFTIMKGQKFM-UHFFFAOYSA-N 459.008 3.912 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409169653 QRQUABZRGKDENX-OAQYLSRUSA-N 495.605 3.943 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1 409189735 SCJHAEJKHDAENN-CXUHLZMHSA-N 475.295 3.648 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 409372265 DCUXJEHSMADOMJ-ODLFYWEKSA-N 468.531 3.839 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 409390839 XAIIUJYPHXGHMB-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)c3cc[nH]n3)CCO2)ccc1Cl 585284901 KCKOZNOQJOUZAG-SANMLTNESA-N 496.995 3.710 0 40 JHAB COCCn1cc2c3c(cccc31)NC1=C(C(=O)N(C(C)=O)C1)[C@H]2c1cc(F)c(F)c(F)c1 1547138407 KXQRNIMVBKLWIX-FQEVSTJZSA-N 455.436 3.905 0 40 JHAB biogenic COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 927734 HUQCRHNYJXSHSI-UHFFFAOYSA-N 474.565 3.849 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(F)cc1 2083823 WUAJWEFXSPNBSR-JKALPCAWSA-N 488.487 3.539 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(C)[nH]c2ccccc12 3274524 AICMUQHQQKIBMZ-LJQANCHMSA-N 495.022 3.956 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)O[C@H](C)C(=O)N2CCCC2)c1C 3371357 REXSPHRVQHNHER-QPPBQGQZSA-N 498.645 3.590 0 40 JHAB CCOC(=O)[C@H]1[C@H](C)C(=O)c2cc(OC)c(OC)cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1 4933660 PEIBIXYUYBVLDS-LACYOAMESA-N 458.507 3.873 0 40 JHAB CC(C)C[C@H](NC(=O)OCCc1ccccn1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C 5488075 XBSKULIIKCHTKP-XZOQPEGZSA-N 483.609 3.834 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1Br 9237777 IEZJALRVJYEUOE-SJORKVTESA-N 478.347 3.895 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(C)cc2)ccc1C 9338466 WMRSKFUEYOTOSH-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB Cc1cccc2c(=O)[nH]c(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)nc12 9494059 NTYYYEHUDWLVTQ-UHFFFAOYSA-N 497.602 3.748 0 40 JHAB CCOc1ccc(NC(=O)CN(C)Cc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1 9513262 NKGQHMIZICIANY-UHFFFAOYSA-N 488.635 3.550 0 40 JHAB CCN(Cc1ccc(Br)s1)C(=O)CSc1nnnn1Cc1cccs1 9534946 MCZTTXKEPMRAQA-UHFFFAOYSA-N 458.432 3.748 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9587523 MMAMYNQCORZWCJ-UHFFFAOYSA-N 462.911 3.515 0 40 JHAB O=C(N[C@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9594430 SCUXVUJOSYIJBA-QFIPXVFZSA-N 464.543 3.701 0 40 JHAB COc1cc(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc(OC)c1OC 9662714 PZLBUIJQTZCCTQ-UHFFFAOYSA-N 470.547 3.719 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9669602 DFRONTYVXUMCMV-OAQYLSRUSA-N 456.564 3.610 0 40 JHAB CC[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1)c1ccccc1 9742402 TYRCSSFHEPOZGV-HSZRJFAPSA-N 484.666 3.745 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1 9783208 KSNSITTZHJTIRH-UHFFFAOYSA-N 476.558 3.653 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1[S@@](C)=O)c1ccccc1 9816306 YCCDRHYTULPUNI-JSRFKQPZSA-N 464.543 3.711 0 40 JHAB CCN(Cc1ccccc1)C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12 9838546 PTRBVJHJPRIVLP-UHFFFAOYSA-N 451.552 3.744 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1C 9974528 GWKHVZVMGYIEMF-AWEZNQCLSA-N 485.375 3.945 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccccc1F 10282230 FCMZOIWJKGWLLJ-UHFFFAOYSA-N 466.600 3.672 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10338828 YBZCXZOKDYGZFK-NSHDSACASA-N 475.350 3.582 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cccc(Cl)c2C)cc1 10450062 NELACECFYYPJCQ-UHFFFAOYSA-N 464.031 3.754 0 40 JHAB Cc1ccc(Cl)c(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1Cl 11068359 LABYEYCCWNCHPH-CQSZACIVSA-N 463.365 3.936 0 40 JHAB C[C@@H](Nc1ccc(OCC(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 11712345 FFIYALQFGGKRJL-OAHLLOKOSA-N 471.501 3.851 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2C[C@H]2CCCO2)CC1 11747088 GNSAKFZIDYNSGL-UYAOXDASSA-N 455.628 3.763 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(C)c(C)c3)c(=O)n2C)cc1 12236970 LCCJNXHIRIWNBE-UHFFFAOYSA-N 464.547 3.583 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[nH]1 12414589 UODSZPFBKYQNFN-UHFFFAOYSA-N 493.994 3.612 0 40 JHAB O=C(NCCCn1ccnc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 12520199 QLWOMOJBPLJBBW-UHFFFAOYSA-N 453.351 3.811 0 40 JHAB Cn1c(CCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12603711 QPUZQURUDIYUFQ-UHFFFAOYSA-N 484.666 3.766 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)cc1 12805205 DVYWAUJOQWPERE-HSZRJFAPSA-N 455.605 3.585 0 40 JHAB COc1ccc(C(=O)OCCOc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCCC[C@H]1C 12818676 KPVFUNDOCYGKBB-QGZVFWFLSA-N 475.563 3.697 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 12889436 XHQQIGWWFXMFSA-XNHCRPTKSA-N 472.589 3.693 0 40 JHAB biogenic CCOC(=O)c1cc(Cl)c(OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)c(Cl)c1 12985559 OSWGJVGRLBYQSS-UHFFFAOYSA-N 457.285 3.597 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)c1 13141137 DZJMOCNSEVFKTB-UHFFFAOYSA-N 488.484 3.682 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCCCC1 13163310 MUIDKQFKTTVKPF-UXBLZVDNSA-N 454.470 3.939 0 40 JHAB O=C(N/C(=C\c1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1 13579492 YGVJYMBCLAZOGW-MOHJPFBDSA-N 451.530 3.683 0 40 JHAB COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(Cc1ccc2c(c1)OCO2)CO3 13609929 JVPKIFKOXSBBAW-UHFFFAOYSA-N 457.866 3.551 0 40 JHAB CC(C)c1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1 13634049 RARPZWWNDKQRDM-UHFFFAOYSA-N 461.555 3.620 0 40 JHAB Cc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681091 UPYRRLYRKIPHEO-QFIPXVFZSA-N 456.951 3.921 0 40 JHAB O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1)c1cccs1 14170631 LMUWKDLBHLFMRN-LDADJPATSA-N 481.599 3.759 0 40 JHAB Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1 14277433 BJROUQXWPFRSRA-UHFFFAOYSA-N 468.600 3.743 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2Cl)cc1 14353527 AABJYGYNKJCOKS-UHFFFAOYSA-N 486.977 3.884 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1C(=O)N1CCC(C)CC1 14399956 VJYSFAOQKZGCHR-UHFFFAOYSA-N 487.622 3.754 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1 14481020 LZONTWCHRQFUSV-UHFFFAOYSA-N 495.634 3.762 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O 14653199 YJHZQIFUTYBWTK-UHFFFAOYSA-N 451.310 3.666 0 40 JHAB COc1ccc(OC)c(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 15390945 XAPJSOGTYXUGCG-INIZCTEOSA-N 452.960 3.929 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 18422509 HQWYVMHKAVZLNA-QHCPKHFHSA-N 456.498 3.638 0 40 JHAB COc1ccc(C(=O)c2cn(CC(=O)NCc3ccccc3Cl)c3nc(C)ccc3c2=O)cc1 21151443 DTRJUJYSAQGETJ-UHFFFAOYSA-N 475.932 3.914 0 40 JHAB Cc1cccc(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)c1 23126049 KVDWZJOHMUQSGR-UHFFFAOYSA-N 495.583 3.602 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1 24032644 LCDRXTNYFNKTJI-UHFFFAOYSA-N 479.562 3.671 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606652 HTYRGWSPNGORAP-KRWDZBQOSA-N 475.636 3.850 0 40 JHAB C[C@@]1(CSc2ccccc2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)NC(=O)NC1=O 25056472 NHGGQLIBWPUQEZ-VWLOTQADSA-N 490.589 3.614 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25060254 OFHWRMURKGPITN-AWEZNQCLSA-N 460.365 3.631 0 40 JHAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@@H](O)Cn1c2ccccc2c2ccccc21 25233610 RBGOXQKCVWZUHS-LJQANCHMSA-N 453.477 3.890 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccnn2Cc2ccc(OC)cc2OC)ccc1C 26879902 KMIACSPSDUZWRJ-UHFFFAOYSA-N 486.594 3.540 0 40 JHAB CCSc1ncc(Br)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1 27742648 SEOIMKHZNBWLQK-UHFFFAOYSA-N 473.399 3.617 0 40 JHAB CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1C 32579597 BGUMWDZWATZPNX-UHFFFAOYSA-N 457.531 3.666 0 40 JHAB CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1nc(-c2ccc(F)cc2)no1 32747416 HPLQFYYCVJJHNJ-RUZDIDTESA-N 478.480 3.554 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)c(Cl)c4)c3N)c(C)o2)c(OC)c1 33291806 ADGJYCCRWIFFHD-UHFFFAOYSA-N 486.891 3.934 0 40 JHAB COc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)cc1OC 33309897 JQXYXUMASYDNGR-UHFFFAOYSA-N 495.605 3.560 0 40 JHAB CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 34713817 QFTJCRQXCZKIKU-AWEZNQCLSA-N 455.374 3.934 0 40 JHAB COc1cc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc(OC)c1OC(C)=O 36360788 DOLJPZUPZYTYOV-CYBMUJFWSA-N 457.874 3.690 0 40 JHAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3ccc(F)cc3)nc12)Nc1ccc2c(c1)OCO2 40485000 RPPJXWUGJQWTOQ-UHFFFAOYSA-N 456.433 3.823 0 40 JHAB O=C(NCc1cccnc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421094 JODDLLKKTKCZQH-UHFFFAOYSA-N 463.538 3.719 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2C)c(=O)c2sccc21 57493593 MILWVSKEDRWDLV-UHFFFAOYSA-N 453.495 3.617 0 40 JHAB Cc1ccc(S(=O)(=O)C2(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)CCCC2)cc1C 70038807 KGBAUTSIRRPNAC-XMMPIXPASA-N 488.625 3.719 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cccc(Cl)c2C)c1C 71327067 OUCBDAKVZIMCKZ-UHFFFAOYSA-N 455.902 3.616 0 40 JHAB Cc1ccc(S(=O)(=O)n2c(I)cc3cc(Br)cnc32)cc1 75629663 PMHXNCWWZDFZCC-UHFFFAOYSA-N 477.121 3.949 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NCc3cccc(Cl)c3)CN(C)C(=O)C2)cc1 96113446 YZTHYLXHCIFHQQ-IFMALSPDSA-N 458.002 3.772 0 40 JHAB biogenic,in-vitro COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102773192 UAVMJLNOWUUGAL-ZNAOMFPMSA-N 471.472 3.544 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513496 DXDNDCDTWHJSJS-OLKYXYMISA-N 469.472 3.596 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)ccc1Cl 107564127 XNNUYIDRRNUWLZ-RLFQAHFZSA-N 472.950 3.851 0 40 JHAB Oc1nnc(-c2ccc(Cl)cc2)c2c1Nc1nnnn1[C@H]2c1ccc(Br)cc1 112000009 VGFXEDQUNNZVHQ-INIZCTEOSA-N 456.691 3.946 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 113480680 XFKBDQHCNPGQJQ-HKUYNNGSSA-N 499.658 3.881 0 40 JHAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 222854753 BHLCENZAPVYJED-LJQANCHMSA-N 482.602 3.992 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222923713 IZWVGIDTKODRSC-VWLOTQADSA-N 493.629 3.744 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(F)cc2)cc1 223910649 LCHPNTUXNWTBKN-UHFFFAOYSA-N 474.529 3.918 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O 224126793 GNSDHNFLSOGQGJ-DEOSSOPVSA-N 499.677 3.881 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 224697702 UTPZDAQZPPASHW-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224793425 KRIYUBILGWROOO-UHFFFAOYSA-N 487.965 3.521 0 40 JHAB CCCCc1ccc(N(CCCC(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 224883440 OUDBRWIGYWYZQY-UHFFFAOYSA-N 462.612 3.909 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2C)c1 225251174 PXWGZBKOTWMMQL-FQEVSTJZSA-N 466.559 3.982 0 40 JHAB CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225751900 JDUUIZRYHGNGBI-UHFFFAOYSA-N 467.572 3.614 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(Cl)cc2O3)cc1OC 225826881 WLNFGRCJMJAKEH-UHFFFAOYSA-N 451.928 3.546 0 40 JHAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(Cl)c(N4CCCCC4)c3)CCN2C)c1 257200060 ABWCGZRYALPOOV-QHCPKHFHSA-N 455.002 3.819 0 40 JHAB CN(CC(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1)C(=O)c1ccco1 257229506 FYIZUWJBSBYWPQ-SFHVURJKSA-N 481.984 3.934 0 40 JHAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)CCCC1=O)c1ccc(Br)cc1 408649174 KSNVRVWXADLAPN-UHFFFAOYSA-N 463.715 3.882 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408659536 STBUQICBORRHMJ-ZDUSSCGKSA-N 495.757 3.954 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408673090 WHWNPDJYTZOIJD-LZQZEXGQSA-N 466.921 3.978 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701327 WHFWIKVABXRLIW-GOSISDBHSA-N 474.579 3.645 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccccc1OCC 408738008 HSTUZKKAOGHFDC-VLOXRPPESA-N 498.988 3.556 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)c(Br)o3)C2=O)c1 408951046 HOBUCENFNMQCKJ-QPEQYQDCSA-N 483.116 3.644 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1 409061184 XUGNKZWDDWFHPD-RRPNLBNLSA-O 485.608 3.866 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409123300 FXCUMSLKVCQFHY-UHFFFAOYSA-N 454.548 3.624 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 409268794 AODZOFHHISZOEB-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NC3CC3)[C@@H](C=CCOc3ccccc3C1)C2 958317898 XOCHIROQERDEIR-VXKWHMMOSA-N 481.637 3.533 0 40 JHAB CC(c1ccccc1)(c1ccccc1)c1nn2c([C@@H]3CCCN(S(C)(=O)=O)C3)nnc2s1 1505838436 LIESGUPXKCBPBB-QGZVFWFLSA-N 467.620 3.679 0 40 JHAB CO[C@H]1C[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]2C[C@@H]1n1c(C)nc2ccccc21 2332242638 DYEAOGOXHYZEAY-IKVMQTKTSA-N 453.608 3.846 0 40 JHAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br 672569 OFZBKUSLDYTLNB-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4)CC3)cc2c1 1382345 QYBVJENMTLTJIE-AREMUKBSSA-N 495.587 3.630 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1C[C@@H](O)c1ccccc1 2092118 MAXJDDNQLDCTFP-XFAFFCHDSA-N 451.526 3.586 0 40 JHAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 2186297 PQXDNUJWBXACGK-CVGPFBNFSA-N 462.571 3.540 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccccc1 2355532 DVFDZGNNIGZQTM-DMUXHOQQSA-N 466.562 3.936 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 3007641 MTADGZPZTNEDLJ-UHFFFAOYSA-N 459.424 3.984 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1cccc(Cl)c1 3270048 YJWJMRNLBFUQQN-UHFFFAOYSA-N 462.889 3.974 0 40 JHAB O=C(Nc1ccc(-n2nncc2-c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3582219 TWJBXWKIYFFYAV-UHFFFAOYSA-N 473.558 3.971 0 40 JHAB COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1 4353937 BBRMZNLNAYEYFR-UHFFFAOYSA-N 463.559 3.729 0 40 JHAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1 8384226 MXIITKMKARMFAY-HSZRJFAPSA-N 471.509 3.989 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 8727670 KPBISDBMCZXAKV-VOIUYBSRSA-N 469.563 3.553 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1 8904501 DZIRNPJVNPPVST-UHFFFAOYSA-N 475.014 3.780 0 40 JHAB O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 8939093 RYVMVJZUOLDBCL-UHFFFAOYSA-N 452.894 3.527 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nc(N)nc(N)n2)cc1 8966009 BNJUVQKVMJPHDU-NRFANRHFSA-N 485.573 3.668 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc(Cl)cn3)CC2=O)cc1 9095630 GDSINADPFMUPEU-INIZCTEOSA-N 479.002 3.537 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9139632 NUHNQWTVLXJUEQ-UHFFFAOYSA-N 461.927 3.577 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2ccccc2c1 9306210 FBJBRZAFQOKXTG-UHFFFAOYSA-N 463.538 3.811 0 40 JHAB CCCCn1c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2cc(S(N)(=O)=O)ccc21 9338215 NWWSEKGGUPXTDC-UHFFFAOYSA-N 487.563 3.555 0 40 JHAB COc1ccc(N(Cc2cn3ccccc3n2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9378157 ZECPXQROJDXOAI-UHFFFAOYSA-N 451.504 3.510 0 40 JHAB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9396758 WAMVFKHSPGYLBD-UHFFFAOYSA-N 470.469 3.676 0 40 JHAB CC(C)c1nc2sc3c(=O)n(CC(=O)NCc4ccco4)cnc3c2c2c1COC(C)(C)C2 9423969 OSIVBIRTQKGNJQ-UHFFFAOYSA-N 466.563 3.890 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1OC 9467955 HGSNYFUZQHGNQM-UHFFFAOYSA-N 479.558 3.958 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1sccc1C(N)=O 9516802 CPOJFUYMPMEGME-CYBMUJFWSA-N 493.570 3.943 0 40 JHAB CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC(C)(C)C 9615119 PMHFUCJSXUXZNR-UHFFFAOYSA-N 458.415 3.584 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1cc(Cl)ccc1-n1cncn1 9714212 ZQPOJQCCQATDGN-UHFFFAOYSA-N 452.931 3.640 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)Nc1ccc(N2CCCC2=O)cc1 9836119 NJZXDVKYMUSLJG-UHFFFAOYSA-N 488.635 3.504 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1)c1c2ccc(Cl)c1Cl 9872291 YVZXXOCVVNNNOS-OAQYLSRUSA-N 493.372 3.574 0 40 JHAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccccc3S(=O)(=O)N(C)C)c12 9899692 PXCPPVIYBSUZAL-UHFFFAOYSA-N 468.510 3.518 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10335170 SYRWTSRVGSGHPC-UHFFFAOYSA-N 484.530 3.852 0 40 JHAB COC(=O)C[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1Cl 10738507 DXNOACBSJPVMPR-SFHVURJKSA-N 489.981 3.855 0 40 JHAB C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCCN(S(=O)(=O)c5ccc(F)cc5)CC4)cc3c2C1 11002685 SLMCMYBQXUYRRK-KRWDZBQOSA-N 469.582 3.969 0 40 JHAB CCN1CCC(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC4)CC1 11197488 HBQLQWHIRBSODU-UHFFFAOYSA-N 496.702 3.882 0 40 JHAB Cc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)NCc4ccc5c(c4)OCO5)c3=O)n2)cc1 12414980 FWHKPNZVAJXYIY-UHFFFAOYSA-N 472.501 3.536 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12489543 PIQOUKDPBZCPGL-RDGATRHJSA-N 491.613 3.856 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1 12521469 NFAYEOCPWOPVPR-JOCHJYFZSA-N 459.518 3.798 0 40 JHAB O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12775656 YOUSFYQVGVYWMJ-UHFFFAOYSA-N 455.363 3.755 0 40 JHAB CCOc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 12775689 MNMRVRNDYRICAL-QGZVFWFLSA-N 454.552 3.628 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(CN2C(=O)C(=O)c3cc4c(cc32)OCCO4)CC1 12882044 ZZYUNEBHCAIQJL-HXUWFJFHSA-N 496.535 3.533 0 40 JHAB CC(=O)c1c[nH]c(C(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)c1 12917791 RFRBGKBLLICUBP-APSNUPSMSA-N 452.319 3.990 0 40 JHAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 12987680 GHORFGYWNJLWJZ-DUXBZUBYSA-N 462.009 3.844 0 40 JHAB O=C(CSc1nnnn1C1CCCC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 13112885 RCZZDCYEBFAJFX-UHFFFAOYSA-N 457.581 3.946 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3cc(-c4ccccc4)on3)o2)c1)N1CCOCC1 13127791 WULHDKLSUVRRID-UHFFFAOYSA-N 484.559 3.705 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc2C1 13567166 FTOXBKLMMMOHFK-UHFFFAOYSA-N 469.998 3.810 0 40 JHAB C[C@H](NC[C@H](O)COc1ccc(OC[C@@H](O)CN[C@H](C)c2ccccc2)cc1)c1ccccc1 13659933 GMVQSYNITLQCBC-DDOAZUFRSA-N 464.606 3.868 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccccc2OC)cc1 13675273 PZWKONGLCSQPKU-GOSISDBHSA-N 466.559 3.877 0 40 JHAB COc1ccc2c(=O)c(Oc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3)coc2c1 13727364 ZHGVDMZLDSWCTI-UHFFFAOYSA-N 457.486 3.951 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)C2=O)cc1 14137636 RBUYHAQUHVROAJ-DEOSSOPVSA-N 493.520 3.655 0 40 JHAB O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14235285 ODRXSWZKZBKGRS-HNNXBMFYSA-N 471.804 3.820 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c(C)c3)nn12 14273848 JOBMXGVADOPCHL-UHFFFAOYSA-N 482.591 3.868 0 40 JHAB CCC(=O)N(c1nnc(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)s1)C1CC1 14641239 ZMMIMGGJDQULON-UHFFFAOYSA-N 486.088 3.595 0 40 JHAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1Cl 15593084 WNENHXHHQAWIRT-UHFFFAOYSA-N 452.960 3.855 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)nc3)ccc2C)c1 16095949 BPDNOAYRPXNVHT-UHFFFAOYSA-N 451.957 3.953 0 40 JHAB COc1cc(OC)cc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)n2)c1 16844086 RONRQPFNFOYPCP-UHFFFAOYSA-N 468.520 3.506 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011699 XDNYMPCKZIVGJY-UHFFFAOYSA-N 493.886 3.825 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)cc2c1 19825490 RSALYSUNCDIRKN-UHFFFAOYSA-N 484.691 3.805 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20020748 OMIIRVBEPYSKNK-SFHVURJKSA-N 466.559 3.703 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NC[C@H]5CCCO5)nnnc4c23)CS1 20057229 MOKZBXANLJCEEZ-CYBMUJFWSA-N 472.640 3.630 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=S)n(-c3cccc(C(F)(F)F)c3)c1=O)NCC2 20171632 UMOCTPQBNVIOFD-GOSISDBHSA-N 479.480 3.872 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1 20450168 DYCYXTOUHLTIIK-INIZCTEOSA-N 465.413 3.868 0 40 JHAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 20726793 FDHLQHQJPXJNNB-GOSISDBHSA-N 464.008 3.988 0 40 JHAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)cc1 22384187 CMHWXSSPVRTLNU-UHFFFAOYSA-N 463.509 3.928 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2ccc(OC)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22696863 YCDPSSQULKJQQA-VWLOTQADSA-N 451.542 3.942 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)[nH]c(=O)c2c1C 23635765 VCQFSEKASXAKBJ-DGCLKSJQSA-N 470.576 3.764 0 40 JHAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(I)cc2)NC(=S)N1 28290226 LLOKPJYKAJREBE-QGZVFWFLSA-N 464.328 3.827 0 40 JHAB COc1ccccc1N(Cc1nnnn1C1CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 29369843 MEXCLQOFOHOEQV-UHFFFAOYSA-N 454.339 3.719 0 40 JHAB O=C(NCCc1ccccn1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 32657726 FJWYRXZZNJNXER-AREMUKBSSA-N 471.582 3.709 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1 32908792 PCQUIKRVMFXBJC-TZIWHRDSSA-N 485.654 3.587 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33163173 VDBCIMWRNSLQQK-NRFANRHFSA-N 477.586 3.656 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3ccccc3Oc3ccccc3)nc2)CC1 35414045 YHDSUMMBOWHABC-UHFFFAOYSA-N 498.630 3.541 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 35485250 XDVDTNLLGKCZCX-MCUSCJAKSA-N 469.585 3.630 0 40 JHAB biogenic CCCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12 35528640 PVGJUBPAVMIZQM-UHFFFAOYSA-N 478.622 3.577 0 40 JHAB CCOC(=O)Nc1cccc(OS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)c1 36722587 WUULWPFWQQAUTM-UHFFFAOYSA-N 484.317 3.875 0 40 JHAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 37866275 DKZVAIHJLADWLD-QFIPXVFZSA-N 458.470 3.959 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)COc4ccccc4C)c3)cc(=O)n2o1 41077254 SEGXUENOJKKCTN-UHFFFAOYSA-N 481.892 3.932 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 62620697 WFRDTKNFHQGANC-KURKYZTESA-N 497.708 3.565 0 40 JHAB CCc1ccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318634 WWPONIUIIDGLIB-UHFFFAOYSA-N 465.513 3.992 0 40 JHAB CC(C)C[C@H](C(=O)NCc1cccc(NC(=O)C2CCCC2)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 69950988 JFFBEEDPVHKFCO-RJGXRXQPSA-N 465.594 3.797 0 40 JHAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 100686904 WIOYWVNZDWWXOX-YTQUADARSA-N 470.957 3.661 0 40 JHAB Cc1ccc2c(c1)[C@@H](Cc1nc3ccccc3c(=O)n1CCCO)C(=O)N2Cc1ccccc1 101402581 KAOMSHPJIXKSCU-HSZRJFAPSA-N 453.542 3.960 0 40 JHAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 113947148 DQQOFRUWRRCGJT-UHFFFAOYSA-N 450.988 3.597 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)s2)cc1 223133643 POOXXQSHNSRDRD-UHFFFAOYSA-N 487.390 3.925 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223136503 DOZCSBCXTVDABR-QFIPXVFZSA-N 487.666 3.729 0 40 JHAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c1I 223213656 VCWZTFYHHMFWOI-ROUUACIJSA-N 483.423 3.555 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1F 223775937 AMVJVKVJWHRXPJ-XMMPIXPASA-N 464.537 3.989 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCC(C)C)c1 224447362 VJKXDZBCHFYOGI-LJQANCHMSA-N 456.583 3.835 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224692824 HPBDOQMLKZHEBM-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2c(Cl)cccc2Cl)S(C)(=O)=O)c1 224928464 NFTAAQVXJUVOFB-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225085082 ANBRDFPORVCDKO-RBUKOAKNSA-N 494.057 3.601 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225142929 XWQZSAGWXYPYGV-HSZRJFAPSA-N 487.666 3.657 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)cc1Cl 225256487 AJELRQHCZUEPQL-NHCUHLMSSA-N 455.971 3.836 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 225400074 DGFCUVCECMZVNS-IBGZPJMESA-N 494.057 3.666 0 40 JHAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1NS(C)(=O)=O 225449784 GROSMAZNNKOCAE-NHCUHLMSSA-N 455.609 3.586 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225472741 AZZGMGMLAZSGEE-NRFANRHFSA-N 458.580 3.515 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1 225482709 XWNJHWQLFITJDY-UHFFFAOYSA-N 469.607 3.661 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225490930 GEIXUGKRMQXKLV-OAQYLSRUSA-N 476.570 3.654 0 40 JHAB CCOc1ccc([C@H](C)NC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OCC 225750425 UACMZXOQBIRIOP-HNNXBMFYSA-N 451.614 3.927 0 40 JHAB COc1ccc(C2(NC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)CCCC2)cc1OC 225858323 RFILKJVCIFCBQB-UHFFFAOYSA-N 463.625 3.856 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 226087620 DKEHSVGEKWDRKL-UHFFFAOYSA-N 455.374 3.770 0 40 JHAB COc1c(Br)cc(Br)cc1C(=O)n1cc(C(N)=O)c2ccccc21 226367311 RXCGZLJDBNUNOR-UHFFFAOYSA-N 452.102 3.962 0 40 JHAB CC1(C(=O)N2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)CCN(c2ncccn2)CC1 257284142 PBJFNDBSJWLYJM-QFIPXVFZSA-N 452.574 3.863 0 40 JHAB CCCn1cnc2sc(C(=O)N3C[C@@H]4C[C@@]5(C)[C@H](CCCC[C@@H]35)N4C(C)=O)c(C)c2c1=O 257311191 UIIGPZFHJCHKMB-ZBLHWPFVSA-N 456.612 3.571 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260745250 BMCSVMRDNTWDOL-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260830803 HXTHNHVAFCKZPV-STQMWFEESA-N 473.378 3.797 0 40 JHAB O=C1CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c2ccccc2N1 408604645 HNIDYVLPCNXVOT-UHFFFAOYSA-N 489.475 3.886 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)Cc2ccccc2)cc1 408618190 DHORKJVVBHGJGK-UHFFFAOYSA-N 481.574 3.873 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccccc2)cc1OC 409121679 ZCNCFPOYQSIAQX-GOSISDBHSA-N 454.548 3.777 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)cc1 409347163 MWQJQZAPNBBHNB-NDENLUEZSA-N 470.503 3.694 0 40 JHAB CNC(=O)c1cnn2c([C@H]3CCCCN3C(=O)c3ccc(Cc4ccc(F)cc4)nc3)ccnc12 2037818033 XEBSDGMFWACVJM-JOCHJYFZSA-N 472.524 3.581 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 785418 STFJTXDJYPIXBW-UHFFFAOYSA-N 472.607 3.609 0 40 JHAB Cc1cccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)C2)c1 1334728 HHNUWWOGQDKAKT-SFHVURJKSA-N 462.941 3.545 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OCC)cc1 2120393 KPFLAJYMKQWXCW-WLJFKGHSSA-N 498.988 3.556 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1 2207713 GLHSIIRTIGKACB-UHFFFAOYSA-N 478.534 3.679 0 40 JHAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccc(C(F)(F)F)cc1 3439344 WSSLHZIVKDLZGQ-UHFFFAOYSA-N 469.529 3.951 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 4083392 RIAKQKWUFTXBRX-XMMPIXPASA-N 460.534 3.546 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6409328 ORLCXCSBCPQJMD-MHECFPHRSA-N 458.566 3.701 0 40 JHAB O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8608128 WBNGFIWVYLVVFD-UHFFFAOYSA-N 488.510 3.618 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCCC2)cc1 8686844 SNJZFQBMAROCKX-UHFFFAOYSA-N 481.640 3.517 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cs1 8723693 IPKRVMWWVQJRLY-UHFFFAOYSA-N 477.634 3.604 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N(C)Cc1nc2ccccc2s1 8724210 VQVHKRQFCSIQSR-UHFFFAOYSA-N 472.640 3.561 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 8749686 UXDVSUJMCWDYRG-LJQANCHMSA-N 455.605 3.698 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(I)cc3)c2C(N)=O)C1 8896667 IZMRCVSECUIFDT-SECBINFHSA-N 499.399 3.703 0 40 JHAB CCCc1ccc([C@]2(C)NC(=O)N([C@H](C)C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)C2=O)cc1 8965931 MFLSBBIPEWYISH-CPJLOUKISA-N 453.539 3.799 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1 9095377 BUPVKGXJKMWWKL-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3cccc(C)c3)c2=O)cc1 9116573 LGMSZVWILJLGLW-UHFFFAOYSA-N 469.497 3.913 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N(C)C)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 9120432 GBMOSJGUCKCDET-UHFFFAOYSA-N 472.567 3.539 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2Cc2ccco2)c1 9124756 UBZMMAASEVAMFW-UHFFFAOYSA-N 476.514 3.901 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1Cc1cccs1 9128696 DGFSHTNMLDUGDE-VWLOTQADSA-N 479.558 3.636 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9217997 JFAAZPMBYINLOD-HHHXNRCGSA-N 486.503 3.800 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 9222510 OIZYZQJOJUJLCJ-ZDUSSCGKSA-N 464.747 3.519 0 40 JHAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 9504280 PVXYQMCJNMXACR-UHFFFAOYSA-N 480.590 3.505 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(OC)ccc2Br)c1 9510238 MDUBHNHEHOMIBR-UHFFFAOYSA-N 471.373 3.749 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCc1ccc(N2CCCC2=O)cc1 9592268 KTQGIPJOXDNUIN-UHFFFAOYSA-N 476.533 3.707 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 9602375 GPDBDDAWPGXTIX-QGZVFWFLSA-N 469.519 3.938 0 40 JHAB CN(C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2c(F)cc(F)cc2s1 9707974 OGOWBSCCQQXWLU-UHFFFAOYSA-N 453.536 3.577 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@@H](C)c1cc2ccccc2o1 9835731 KQMVTBVWIWYQML-INIZCTEOSA-N 455.584 3.916 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CC(C)C)c1 9934272 CFQQUHQCCSRAOT-HXUWFJFHSA-N 455.486 3.824 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2)C1 9974751 WABFTMZHUYLNIO-HNNXBMFYSA-N 467.385 3.806 0 40 JHAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9983706 PXXBYYCYZGZUBK-UHFFFAOYSA-N 498.583 3.789 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)nnc12 10058442 ZJAUVBBWORFPGP-OAHLLOKOSA-N 479.562 3.938 0 40 JHAB COc1ccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)Cc1ccccc1 10213382 JIVWNSODSVEKSC-DEOSSOPVSA-N 493.629 3.520 0 40 JHAB CCOc1cc2c(cc1NC(=O)CSc1nnc(-c3ccccc3OC)n1C)O[C@H](C)C2 10241990 ZOPDUOKYHXIBGF-CQSZACIVSA-N 454.552 3.944 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(Cl)cc3Cl)CC2)cc1 10564729 FSYAJQCPNMOSKJ-UHFFFAOYSA-N 457.379 3.650 0 40 JHAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1)OCCO3 11089285 JRSIMXLULWTRIC-QGZVFWFLSA-N 470.591 3.737 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc2c1CCCC2 11916001 WKALTPXCJGQCFU-UHFFFAOYSA-N 483.546 3.682 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)CC1 12532749 JWDGYZNNJIZTGB-INIZCTEOSA-N 472.542 3.798 0 40 JHAB Cc1cc(C)c(CNC(=O)CSc2nnc(COc3ccccc3C)n2-c2ccccc2)c(=O)[nH]1 12554653 TUPMWJHFQMQKHM-UHFFFAOYSA-N 489.601 3.868 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1cccc2cccnc12 12768212 UZFNVHVFVIBNGK-FQEVSTJZSA-N 478.039 3.647 0 40 JHAB O=C([C@@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)c1ccccc1)N1CCCC1 12811281 QCOQXOPTTZIPPR-SFHVURJKSA-N 463.563 3.560 0 40 JHAB COC(=O)C1(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)CCCCCC1 12854605 VJJKPCYACCMRLQ-UHFFFAOYSA-N 474.579 3.516 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)cc1 12892009 SCKLIIWBRQBCDK-UHFFFAOYSA-N 496.960 3.799 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)c3cccc(I)c3)n2)C[C@H](C)O1 12924129 PEPUTFZRPGEHNY-RYUDHWBXSA-N 457.337 3.609 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)N2CCCCC2)cc1 12974407 JHURBKLUGOTZCY-RPWUZVMVSA-N 499.677 3.899 0 40 JHAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 13126716 VBMFBKSAMJRELY-UHFFFAOYSA-N 466.467 3.856 0 40 JHAB CN1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c2nc3ccccc3nc21 13147949 GDGJFDGZKRBMMN-UHFFFAOYSA-N 487.585 3.942 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13508339 WCMFVIYRPXFLLQ-SANMLTNESA-N 489.576 3.993 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13509099 KMPVKLQLPYFNNR-AREMUKBSSA-N 489.551 3.724 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 13648592 HTCKZULABPCTRS-UHFFFAOYSA-N 460.552 3.689 0 40 JHAB CCOCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)oc2ccccc12 14248916 UPDMKLCFULLVSC-UHFFFAOYSA-N 462.955 3.769 0 40 JHAB N=C1S/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)N1c1ccc(S(N)(=O)=O)cc1 15053762 VSCWAHZQKWPFQK-AWAAXKIWSA-N 465.556 3.969 0 40 JHAB Cc1nn(-c2ccccc2)nc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 15968026 YEKWWIYIXHJQNJ-UHFFFAOYSA-N 451.836 3.959 0 40 JHAB O=C(NCCCc1ccccc1)[C@@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 15972737 JRYPJIOCBFFBGE-XMMPIXPASA-N 467.573 3.926 0 40 JHAB CCCCCN1CC(=O)N2[C@@H](c3ccc(C(=O)OC)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042680 IQOHSKXEHOWFCV-RDGATRHJSA-N 459.546 3.830 0 40 JHAB biogenic O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCC[C@H]1c1nc2ccccc2[nH]1 16308976 RJANBODNVAEYPH-DEOSSOPVSA-N 478.618 3.816 0 40 JHAB C[C@H]1CNC(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=N[C@H](C)CN5)cc4)cc3)cc2)=N1 17315282 WKZMKLCYEASVOS-HDICACEKSA-N 480.572 3.668 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3F)s2)NC(=O)N[C@H]1c1ccco1 18244893 NDRGPVJXCAESMR-INIZCTEOSA-N 475.527 3.977 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 20006781 YMLZWARQHOGNIB-NRFANRHFSA-N 472.994 3.863 0 40 JHAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1OC 20105026 QSKVDEKXRNZZKI-UHFFFAOYSA-N 466.987 3.852 0 40 JHAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20219649 YRQDHWKSYUIWAN-XMMPIXPASA-N 462.546 3.849 0 40 JHAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 20463786 HSCWGSTVJAMWGR-AFXVXQJMSA-N 458.514 3.588 0 40 JHAB Cc1ccc(C(=O)NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)cc1S(=O)(=O)Nc1ccc(F)cc1 21060560 MVWAFFWEJWKTED-ROUUACIJSA-N 477.602 3.553 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccc(Br)cc1C)(C3)C2 21178897 QBKXRYCPEDAZKE-MBWAJUJLSA-N 463.372 3.714 0 40 JHAB COc1ccc(CN(C)C(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)cc1OC 23267335 JLTPPBPTAAJWMJ-UHFFFAOYSA-N 485.562 3.811 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1 23652113 PBOUGYWVYSBARC-UHFFFAOYSA-N 467.385 3.887 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc2c(c1)OCCO2 23918020 ZNIOZYPLGSHZMG-QHCPKHFHSA-N 460.486 3.974 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1ccc(Cl)cc1 23935998 HODIIBWLJFHUJU-UHFFFAOYSA-N 486.041 3.859 0 40 JHAB CN(C)c1ccc([C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1 25048826 ZEPWDRDEFGWHGY-XMMPIXPASA-N 490.629 3.803 0 40 JHAB O=C(NC1CC1)c1ccc(CN(C(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)C2CC2)cc1 26111028 ZRLBRVRIDIRVLD-NRFANRHFSA-N 463.553 3.761 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)Oc2ccc(Cl)cc21 30941820 IKVMCTYXONAIIT-NRFANRHFSA-N 491.997 3.522 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(NC(C)=O)cc4)nc3c2)c1 32109308 JHZSSMZGTALVEB-UHFFFAOYSA-N 474.546 3.904 0 40 JHAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 32127260 WHADNOGFQDKEED-UHFFFAOYSA-N 451.895 3.929 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)cc1 32936893 FOEHIZRKSACKOD-QFIPXVFZSA-N 452.511 3.854 0 40 JHAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)COc3ccccc3F)cc(=O)n21 41089793 BTQXRKDAFHAWRX-UHFFFAOYSA-N 485.903 3.861 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3-n3ccnc3C)cc2)cc1 44838989 MHMOBWZVXGHCQH-UHFFFAOYSA-N 490.585 3.944 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OCc3cscn3)cc2)CC1 58170320 OQXJXWFMWOVNQM-UHFFFAOYSA-N 464.591 3.681 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)Oc3ccccc32)cc1 64986301 SFPGVTRTDFHJBV-QFIPXVFZSA-N 488.949 3.952 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccn2)cc1)c1ccc(C(F)(F)F)cc1 67896743 UASHTKUYCGSBMR-FYYLOGMGSA-N 485.462 3.814 0 40 JHAB biogenic,in-vitro O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100517955 AFXJSRMXIYMRBN-XZEMKEENSA-N 476.532 3.977 0 40 JHAB CC(C)OC(=O)c1ccc(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)cc1 100984292 VFEYMKOGCTVGEW-ZAUVCPJUSA-N 498.579 3.855 0 40 JHAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]12 101148530 WUWXFDXVBMULET-FUHWJXTLSA-N 490.741 3.708 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)C1 102778719 QBLZGKIJEWJJOE-FWMKOTLJSA-N 488.584 3.864 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O 113966050 RYPAOJNTVPNTBR-UHFFFAOYSA-N 479.046 3.585 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2C)cc1 115258408 MFYLMISFAIMRRW-UHFFFAOYSA-N 464.547 3.547 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 138881670 JTRBLSKCQLBTII-RDJZCZTQSA-N 459.340 3.849 0 40 JHAB CN(C(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1 216246333 XRTRDNQMZLBSKO-UHFFFAOYSA-N 451.386 3.654 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1OC 222808429 DDFMZOSOBMNZEF-LAUBAEHRSA-N 474.985 3.612 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1OC 222984823 JCZQNSOZQDVARL-IRXDYDNUSA-N 460.596 3.615 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223036964 OSRIVMMVPGYIHI-IBGZPJMESA-N 494.057 3.603 0 40 JHAB O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223069397 IPGRMVWVMDNMDB-LJAQVGFWSA-N 499.655 3.708 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3cccc(OC(C)C)c3)S(C)(=O)=O)s2)cc1 223127974 FHCLAQZPZMHACS-UHFFFAOYSA-N 460.581 3.705 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223668633 HYNQBOQUYRDNAZ-RTWAWAEBSA-N 451.504 3.575 0 40 JHAB Cc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224233839 SWHRIDFYSCSFJX-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 224663442 DOHCNKJIVNYXGS-OAQYLSRUSA-N 487.666 3.739 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2OC)[C@@H](C)C(=O)NC2CCCCC2)cc1 224955506 WNGYCSPUYPLTOH-IBGZPJMESA-N 454.567 3.949 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225126273 MFLPBJOVYVATQF-QHCPKHFHSA-N 463.578 3.705 0 40 JHAB COc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)ccc1OC(C)C 225715387 QCSLMWVOAAKKMF-UHFFFAOYSA-N 450.582 3.918 0 40 JHAB C[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 225805938 RUJRWNHBUYRCFP-ZDUSSCGKSA-N 466.585 3.763 0 40 JHAB FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccco2)n1 225913637 YJIDSUWVPDOSCH-UHFFFAOYSA-N 462.501 3.902 0 40 JHAB C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226015826 KQIYMGVYVKORHO-ZDUSSCGKSA-N 467.517 3.990 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1 226072920 XPMNRJLAEXVUOV-UHFFFAOYSA-N 491.009 3.974 0 40 JHAB CCn1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cn1 257246722 IVNRMVLUPYCBFM-DHLKQENFSA-N 460.578 3.861 0 40 JHAB C[C@]1(O)CCN(C(=O)c2ccc(OCCN3CCCC3)cc2)C[C@@H]1Oc1ccc(Cl)cc1 257267801 MITXWRIZQLUUIT-ZCYQVOJMSA-N 458.986 3.859 0 40 JHAB Cc1ccc2nccc(N3CCC[C@@](O)(CN(C)C(=O)c4ccc5c(c4)ncn5C(C)C)C3)c2n1 257309728 UCDWDHUMNURLTL-HHHXNRCGSA-N 472.593 3.972 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1 260815386 XDVLEUZJLMFLEL-MRXNPFEDSA-N 472.658 3.868 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3cccc4ccccc34)C2)cc1 260939142 QKLIVNRPQJTZGP-NRFANRHFSA-N 452.576 3.744 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)CC1 408559448 XEMLMJZJXRRKMC-UHFFFAOYSA-N 471.623 3.577 0 40 JHAB COCCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1C 408622193 MUBCWVVZJRJBML-UHFFFAOYSA-N 450.866 3.844 0 40 JHAB COc1cccc(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)c1 408662367 XYDJSFOEMREJHF-PYIPEPBXSA-N 490.943 3.642 0 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O=c1nc2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2nc1Cc1ccc(F)cc1 2395625 ZKDXPLQTGKFNJJ-PXLXIMEGSA-N 457.486 3.581 0 40 JHAB COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)Nc1c(C)cccc1C)n2C 8591682 IWUUQOUKTRMKPL-UHFFFAOYSA-N 496.567 3.967 0 40 JHAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 8724176 IWOVFJLWZKPRGW-NRFANRHFSA-N 471.558 3.920 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 8724887 WNWHCNXPXBQJNQ-LJQANCHMSA-N 498.988 3.657 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)c(F)c1F 8833279 ARLBGWPWXMDXQQ-UHFFFAOYSA-N 477.867 3.868 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)n1 8877843 QOQCHVKVMJNXND-MXTUWINDSA-N 471.590 3.951 0 40 JHAB O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 8969990 OTVFKKCVIQSWDH-BZDHPDOMSA-N 460.292 3.564 0 40 JHAB Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)no1 9118518 FTDOFSFTBUGXJP-UHFFFAOYSA-N 476.942 3.526 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCCCCC1 9127287 NBDZUHIZGJXITK-UHFFFAOYSA-N 470.551 3.627 0 40 JHAB COc1ccccc1CNc1nc(-c2cccnc2)nn1S(=O)(=O)c1ccc(Cl)cc1 9288950 ZYSJIVWHSBKSDZ-UHFFFAOYSA-N 455.927 3.851 0 40 JHAB CCOC(=O)C1=C(CSc2nnc3sc4ccccc4n23)NC(=O)N[C@@H]1c1cccs1 9580752 PHQFTYQCWDDAEZ-MRXNPFEDSA-N 471.589 3.969 0 40 JHAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCc1cn(-c2ccccc2)nc1-c1ccccc1 9595176 KYPMUOJCIFQMLM-SFHVURJKSA-N 479.631 3.937 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O 9612818 YHTVJPPTGPGGAK-WJDWOHSUSA-N 498.615 3.622 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3)n2C)ccc1C 9632319 MPGPESFPWPOECV-UHFFFAOYSA-N 473.624 3.552 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9635120 QFNCECGZKPTFOP-UHFFFAOYSA-N 450.516 3.852 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1 9729004 PTJSEMIHKXDNKD-HSZRJFAPSA-N 485.650 3.745 0 40 JHAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9729396 DKJZOQYBMKWPMQ-SFHVURJKSA-N 487.354 3.556 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 9768105 AYHYINHOXJDISQ-UHFFFAOYSA-N 497.539 3.887 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9870328 LSTHCWPDKYQSNV-NRFANRHFSA-N 478.570 3.740 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9933925 YEHSMJKJHQFZPJ-QHCPKHFHSA-N 487.512 3.848 0 40 JHAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(CN3CCCC3)cc2)cc1 9992446 WMKKNLCJABIYMX-UHFFFAOYSA-N 451.596 3.919 0 40 JHAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1csc(N(C(C)=O)c2ccc(C)c(C)c2)n1 10422525 JWZPTOQPIZSICK-FQEVSTJZSA-N 479.624 3.692 0 40 JHAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 11075567 LORLPRIRSANYIV-QHCPKHFHSA-N 453.539 3.776 0 40 JHAB CCn1c(CN2CCC[C@@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12530864 OVWIDZQXVPKHKD-HSZRJFAPSA-N 455.628 3.906 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC 12548483 SKSFCIFGAXTJGT-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CCc3cnn(-c4ccccc4)c3)n2)cc1 12552049 VZASQHHABFRUAO-UHFFFAOYSA-N 467.576 3.939 0 40 JHAB CCOC(=O)[C@]1(C)N[C@@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 12635571 UEEXJQRKSQZHIF-IMIIHFCZSA-N 450.535 3.591 0 40 JHAB COc1cc2ncn(CCCC(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)c(=O)c2cc1OC 12708187 CXEYRNTVEMVEPG-CQSZACIVSA-N 458.898 3.662 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)CC2)cc1 12918911 LYUPJWXMNIFVEK-UHFFFAOYSA-N 463.582 3.735 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1 12933632 GHBWIOAIMIPLBF-SFHVURJKSA-N 491.635 3.565 0 40 JHAB Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)cc2c1 12997416 XIYQFNISSBNYGI-UHFFFAOYSA-N 488.407 3.761 0 40 JHAB CCOC(=O)c1cc2cc(C(=O)Nc3ccc(OCC)c(S(=O)(=O)N4CCCC4)c3)ccc2[nH]1 13010203 BOBMUBMCGWCHNA-UHFFFAOYSA-N 485.562 3.780 0 40 JHAB O=C(Nc1ccccc1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 13083924 MSHFKGQDUOPAKU-LJQANCHMSA-N 481.578 3.933 0 40 JHAB CCOC(=O)C1=C(COC(=O)COc2ccc(C(C)(C)C)cc2)NC(=O)N[C@H]1c1cccs1 13128914 JHXAXKHOOPOVLT-NRFANRHFSA-N 472.563 3.839 0 40 JHAB Cc1cc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCOCC3)s2)cc(C)c1OC(F)F 13365321 NEPTXAURMYGBAR-PTNGSMBKSA-N 473.519 3.612 0 40 JHAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498488 FZMAMIUIEWECLN-RBBKRZOGSA-N 452.603 3.956 0 40 JHAB Cc1cc2cc(CN(CCCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)c(=O)[nH]c2cc1C 13498954 LBRUNFJMKKCUFK-RUZDIDTESA-N 492.599 3.901 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 13501792 GOUMZPLOSAYOQF-GHTZIAJQSA-N 490.601 3.665 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502453 JVZHNJRHNIMABK-VWLOTQADSA-N 475.524 3.992 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506755 VPOHXKWAVXJISM-JOCHJYFZSA-N 451.548 3.904 0 40 JHAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 13653675 LBBACEUGTUXIJE-SFHVURJKSA-N 450.322 3.884 0 40 JHAB O=C(c1cccnc1)N1CCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 13697121 MVOZRWGJEVBHJK-UHFFFAOYSA-N 458.337 3.848 0 40 JHAB CCOc1ncccc1C(=O)Nc1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 14183388 BYNKCGRSAOLKIY-UHFFFAOYSA-N 471.517 3.783 0 40 JHAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 14237797 CUUGDXCPNWBPOQ-UHFFFAOYSA-N 470.529 3.798 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)c1 14898530 PGYQBXADGCGGOW-UHFFFAOYSA-N 467.551 3.820 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(Cl)c1C 15019806 NHYYKAGETRTLIS-UHFFFAOYSA-N 494.042 3.957 0 40 JHAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cccc(Br)c1 15545954 RLKAYYRCFVOFRB-FQEVSTJZSA-N 458.356 3.668 0 40 JHAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cn2)c1 16610454 NTEVXUACHYPZGQ-NSHDSACASA-N 455.321 3.990 0 40 JHAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 16708632 QGBMEPBKCSKMFL-UHFFFAOYSA-N 460.490 3.917 0 40 JHAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 18144195 PGEVUJPBFBCITP-IYWMVGAKSA-N 453.901 3.973 0 40 JHAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c12 19822765 UOEVCMADYGABDZ-NRFANRHFSA-N 478.662 3.997 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 19941465 BNPIBZNEDMHDKO-RUZDIDTESA-N 475.641 3.978 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 20460802 IDQAVERMSPYFTO-CJAUYULYSA-N 496.585 3.846 0 40 JHAB CCn1nnc2cc(C(=O)OCC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)ccc21 21340828 JXJICYKWMWWNRZ-UHFFFAOYSA-N 478.530 3.674 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21762847 CHSMYRHGNQEABW-AWEZNQCLSA-N 478.471 3.846 0 40 JHAB CCN(CC(=O)Nc1cccc(OC)c1)c1nc(CN2CCOCC2)nc2sc(C)c(C)c12 22186613 LSTUNGBJDWHBBQ-UHFFFAOYSA-N 469.611 3.614 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CCNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 22227809 ZGWRJEVHXMUBPW-UHFFFAOYSA-N 465.424 3.545 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 22232663 HOHXANMOPBVCLG-UHFFFAOYSA-N 488.537 3.827 0 40 JHAB COc1cc(OC)cc(C(=O)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)c1 22562778 PXYFMXQBMUIPSW-UHFFFAOYSA-N 456.539 3.552 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N[C@@H]3S/C(=C\c4ccccn4)C(=O)N32)cc1OCC 22718592 YUHSSAAARQIASZ-AMAMHKRCSA-N 481.574 3.870 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 22916544 ZBNFHKWNWRMGRA-UHFFFAOYSA-N 482.934 3.574 0 40 JHAB CCCn1c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nc2ccc(C(F)(F)F)cc21 24758742 JKWOPLGZGLVKAL-UHFFFAOYSA-N 475.496 3.953 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 24981913 LCJFMGWHQIBANZ-GOSISDBHSA-N 458.580 3.683 0 40 JHAB O=C1C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1cccc2ccccc12 25174526 YCHDFFNZDLBVEQ-FQEVSTJZSA-N 458.547 3.524 0 40 JHAB CCOC(=O)N1CCN(Cn2nc(-c3ccc(Cl)cc3)n(CCCOC)c2=S)CC1 25460566 IMWWKHSKGAEJAV-UHFFFAOYSA-N 453.996 3.503 0 40 JHAB Cc1nc(C=C(C(=O)NCCc2ccccc2)C(=O)NCCc2ccccc2)c2ccccn12 26550348 BJSUOHPNOGYCBG-UHFFFAOYSA-N 452.558 3.744 0 40 JHAB CCN(CC)C(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl 28294025 AYMXTRYRAJLBOP-CYBMUJFWSA-N 454.811 3.679 0 40 JHAB CCCCn1nc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2c1=O 31006262 OTKOFZZPZBDYQC-UHFFFAOYSA-N 475.545 3.703 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3)[C@H]2C1 32640889 NKQRMEBCMVSOMP-SJORKVTESA-N 455.374 3.863 0 40 JHAB CCOC(=O)C1=C(COC(=O)Cc2cccc(C(F)(F)F)c2)NC(=O)N[C@H]1c1ccc(C)o1 32754871 RNWYBDCVKHUSNC-IBGZPJMESA-N 466.412 3.564 0 40 JHAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 32892887 PYWBRWLBNDDNMD-UHFFFAOYSA-N 457.981 3.963 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2OC)cc1OC(F)F 32905203 ZHDWVRRLGPLYFT-UHFFFAOYSA-N 450.467 3.925 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1-c1ccccc1 34867671 OIYACBNMVPNHQG-UHFFFAOYSA-N 469.994 3.952 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 35242746 SYAOXSIBQISSEX-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB Cc1cc(C(F)(F)F)nn1C[C@H](C)CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl 36614957 FMWLWIRUWCQEBJ-MRVPVSSYSA-N 474.288 3.830 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)NCCc2cccs2)CC1 40122948 IIYJYDRLIBWULF-MRXNPFEDSA-N 493.555 3.854 0 40 JHAB CCOc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C)n2)cc1 64948509 KGDFMWPERUKXEZ-UHFFFAOYSA-N 469.519 3.878 0 40 JHAB C[C@@H]1[C@@H](NC(=O)COc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]12 67898947 VMALNFUDFJHSTM-YXQGMHLXSA-N 493.648 3.721 0 40 JHAB biogenic,in-vitro O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)Nc1ccccc1Cl 71289123 FGOZOLZBVBLXFB-UHFFFAOYSA-N 458.349 3.515 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Br)cc1 96319526 SRHZMPKYCGOOAJ-RTBURBONSA-N 468.303 3.944 0 40 JHAB CCOc1ccc(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)cc1 102086454 SJQWNFZUAYQVHY-BXWIXXPZSA-N 456.542 3.688 0 40 JHAB NC(=O)[C@@H]1Cc2ccccc2N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1 106187623 POVRIQKFZXOEST-XMSQKQJNSA-N 462.937 3.775 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccccc1 111465186 JATDDLASMCUUBK-OWFGXHLJSA-N 472.591 3.997 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222567041 GRROILBKQBTDAD-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223012228 ILPRZGUBNGLENS-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cccc(Cl)c1)S(C)(=O)=O 225103365 XLZXKEOUKBGUIJ-INIZCTEOSA-N 468.000 3.920 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225546667 XRFNJEWWVIFTTI-QGZVFWFLSA-N 478.014 3.909 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225547790 LFKYJPPICJOXGF-XUZZJYLKSA-N 487.666 3.646 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1c(OC)cccc1OC)Cc1ccccc1 226045400 HSVRMRJXHDAGAB-UHFFFAOYSA-N 498.601 3.528 0 40 JHAB Cc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)nnn1-c1ccccc1 257274878 NMZDOPLGVHXHLW-WIOPSUGQSA-N 452.530 3.786 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)CCc2ccccc2)C1 408584028 LFPXNAFSJWFKEW-HKUYNNGSSA-N 465.015 3.887 0 40 JHAB CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 408614252 AEBCXEYIGJGJBZ-INIZCTEOSA-N 477.483 3.848 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)c1 408621295 QWGKOJZTTQTXIC-UHFFFAOYSA-N 484.618 3.984 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)CC2)c1C 408624796 USHBMRDUPIBAGS-UHFFFAOYSA-N 463.603 3.848 0 40 JHAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408644702 HIVBUSCDUDMMLB-LATRNWQMSA-N 454.885 3.750 0 40 JHAB 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)c1ccccc1 408649209 KVIKFTDHYZNGTE-ZNHHMURHSA-N 460.917 3.633 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)cc1 408651383 DJWAVASWUJKFSF-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 409004625 PIPWWNBOPVYJLK-UHFFFAOYSA-N 466.559 3.920 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1 409150460 BVKVAQGBJDPIGV-FUPPJEDESA-N 477.605 3.567 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 409152493 JCWWELHRAFUWED-UHFFFAOYSA-N 475.574 3.567 0 40 JHAB CC(C)CCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 409389769 SAZCUHNBRWIMKZ-UHFFFAOYSA-N 453.402 3.802 0 40 JHAB CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2C)C1 1526933967 SSKNZTVLQSUZKI-HXUWFJFHSA-N 452.580 3.848 0 40 JHAB COc1cccc(CNC(=O)c2nc3c(s2)CCN(C(=O)/C=C/c2cccs2)CC3)c1 2055785084 BHRXSKLOVIBRGC-BQYQJAHWSA-N 453.589 3.784 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]1c1cccc(Br)c1 629109 GKDHPUMFNGEPAS-VQIMIIECSA-N 450.329 3.579 0 40 JHAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 895560 QOPABNHZDOHXHT-IBGZPJMESA-N 453.564 3.923 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Br)cc1)Nc1ccc(Cl)nc1S2 1269466 XTDFGLDGTIFBDM-CQSZACIVSA-N 465.760 3.561 0 40 JHAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1 2680705 CGBQQBIRRHIPQI-PZHBDVNGSA-N 464.612 3.909 0 40 JHAB CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O 2967000 PMPYCZLZXOEHRU-FQEVSTJZSA-N 462.575 3.958 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCC(=O)c1ccccc1Br 3226453 ZREYEWLDGZWEQR-UHFFFAOYSA-N 494.407 3.982 0 40 JHAB COC(=O)c1c(NC(=O)COC(=O)COc2c(Cl)cccc2Cl)sc2c1CCC2 3285351 ZKIWWFKWXDVDLQ-UHFFFAOYSA-N 458.319 3.891 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1 8685838 KDDAXWIZGUPIHJ-UHFFFAOYSA-N 498.580 3.641 0 40 JHAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cc(OC)cc(OC)c4)s3)CC2=O)cc1 9199650 CBCYJJGPXPNGAC-INIZCTEOSA-N 452.536 3.891 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)c(C)c1 9302436 FBWNVOSCZOZQBI-UHFFFAOYSA-N 467.639 3.790 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)s1 9367100 VDBICWUMBHECFM-UHFFFAOYSA-N 456.578 3.763 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)c(Cl)c1 9390894 PUBRERDQPPSHPZ-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)CC1 9426876 ZZPWFBROOAQJRV-UHFFFAOYSA-N 463.563 3.678 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 9634564 DLLSQIVYIKXIKZ-VBKZILBWSA-N 482.352 3.869 0 40 JHAB Cc1ccc(NC(=O)c2sc3nc(CSc4nnnn4C4CC4)[nH]c(=O)c3c2C)c(C)c1 9669969 MDKVBKXAOVASBZ-UHFFFAOYSA-N 467.580 3.776 0 40 JHAB O=C(NCc1nc(-c2ccccc2)no1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9698537 CGYUTPMGEJYALQ-UHFFFAOYSA-N 476.558 3.607 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9713470 VEANEJAYYQPKQK-UHFFFAOYSA-N 472.494 3.855 0 40 JHAB Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 9761571 GRYFOMBRYBDHEZ-UHFFFAOYSA-N 453.852 3.974 0 40 JHAB Cc1cc(C)cc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@@H]3CS(=O)(=O)C[C@H]32)c1 9940699 XFWQAJDSKDVDMB-RTBURBONSA-N 467.360 3.813 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9951938 OCJFJKKEEWQFOD-NRFANRHFSA-N 456.564 3.610 0 40 JHAB COc1cc(CCC(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cc(OC)c1OC 9957646 SWISVPUASOLAFQ-LJQANCHMSA-N 459.539 3.668 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 10060037 NESMMUMDKWHFKI-NSHDSACASA-N 450.866 3.981 0 40 JHAB CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 10294853 PTZUNKLSIJATDH-HSZRJFAPSA-N 452.532 3.989 0 40 JHAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)Cn3c(C)cc(C)nc3=O)cc12 10384369 OGJOPQRBZBDSQH-QFIPXVFZSA-N 489.572 3.788 0 40 JHAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccc2c(c1)OCCCO2 12133953 FRHKJSBELFIQPE-UHFFFAOYSA-N 465.579 3.755 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)n2C 12531688 IUQHQKIFOKXDED-INIZCTEOSA-N 464.366 3.762 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1Br 12645417 RFSTYPWCWMXVBS-UHFFFAOYSA-N 493.832 3.996 0 40 JHAB O=C(CCCSc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1 12735150 LUIGFXGHBVMWOC-UHFFFAOYSA-N 467.663 3.763 0 40 JHAB CC(C)(C)c1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 12844907 PORUAEIZEBENKJ-MZNJEOGPSA-N 462.493 3.792 0 40 JHAB O=S1(=O)CC[C@H](N2CCN(c3nc(-c4cccs4)nc4sc5c(c34)CCCC5)CC2)C1 12906123 KNOBHFMTIZFXON-HNNXBMFYSA-N 474.677 3.608 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)c1 12912439 WZPHDRAMGGYPFB-UHFFFAOYSA-N 489.544 3.702 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 13097739 QHAXBQZKELUZEN-XMMPIXPASA-N 483.494 3.800 0 40 JHAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13114791 OBHZAJBJDGFRKG-UHFFFAOYSA-N 460.581 3.934 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)c1cc(C)n(-c2cc(C)on2)c1C 13120041 HXKOSGCAYQTECB-UHFFFAOYSA-N 470.599 3.880 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 13130023 OPYKRYYFMWUOHH-DEOSSOPVSA-N 453.514 3.813 0 40 JHAB COc1cccc(C(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H]3C=C(C)c4cc(C)ccc4N32)c1 13654910 JWFDDJDRUOIUDR-AOBQDHBNSA-N 486.568 3.641 0 40 JHAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 13994732 ORDYQJSGSKINOE-FQEVSTJZSA-N 454.552 3.999 0 40 JHAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14045764 UALSQYBKKXHGEE-UHFFFAOYSA-N 493.507 3.826 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nnc2N2CCCC2)cc1 14095313 HSBZYWZFKCXYCE-UHFFFAOYSA-N 480.613 3.756 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 14115602 ANGMJDZPEGNNOY-UHFFFAOYSA-N 450.560 3.809 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccc4)CC3)cs2)cc1 16848576 RCXUFPZVBSQPAD-UHFFFAOYSA-N 470.620 3.534 0 40 JHAB COc1cn(CC(=O)Nc2ccc(Br)cc2)c(CSc2nccc(C)n2)cc1=O 17143969 NPWFTVATGGAFJE-UHFFFAOYSA-N 475.368 3.649 0 40 JHAB COc1cc(Br)c(CC(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC 18377789 YODSDAZWIKRYRB-ZDUSSCGKSA-N 466.328 3.971 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19220742 MQODDYNRYCOWGH-HSZRJFAPSA-N 475.572 3.629 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19221931 ADHPEXKPDZDCGO-VWLOTQADSA-N 469.593 3.850 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCC3)CC2)cc1 19867898 RKBNOZXVUGBHQJ-UHFFFAOYSA-N 483.634 3.802 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1OC 20018017 NFNPHNNVIOCNHX-LJQANCHMSA-N 474.623 3.907 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 20112117 ZTMSHUHUZLDEQF-UHFFFAOYSA-N 479.558 3.656 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 20456541 PVIKHKPJVVIQOP-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1Cl 20459854 NXHOLOLRKZFCFP-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466866 IJZDJQWVZWFBGG-JWPGLAJUSA-N 477.649 3.885 0 40 JHAB biogenic,in-vitro O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22912874 HXUKEERLRLKYTD-GOTSBHOMSA-N 451.517 3.581 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c(OC)c1 24610748 SDXPSWOWROQKPP-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB CCOc1ccccc1-c1nc(CC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cs1 25083151 HAOZCEMRFDEYMG-UHFFFAOYSA-N 480.590 3.661 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCC(=O)Nc4ccc(F)c(F)c4)c23)C1 25719325 MONYVJVWSQLFKP-AWEZNQCLSA-N 487.576 3.977 0 40 JHAB CCCCCCOc1ccc(/C=c2/sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC 26533570 YBQZNYQQHQLNDO-LTGZKZEYSA-N 463.559 3.694 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2C1)c1ccc(C(=O)NC[C@@H]2COc3ccccc3C2)cc1 28076394 JMCFMNBQJJNJMM-WOJBJXKFSA-N 456.542 3.649 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30751837 QBPMQIYSHXOUDX-QFIPXVFZSA-N 485.650 3.686 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1Cl 30757555 UQDZRRUBZXYEKW-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)Nc3cccc(F)c3)C=C2C)CC1 30879845 IGPVTHYHMKYJIK-HFMPRLQTSA-N 472.605 3.883 0 40 JHAB biogenic,in-vitro Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32640082 BKBWGNIVVDKNRF-OALUTQOASA-N 478.039 3.666 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1(CC(=O)NC(C)(C)C)CCCC1 32744451 KCDXPGLZGKTXET-UHFFFAOYSA-N 463.644 3.973 0 40 JHAB COc1ccc(-c2nnc(SCCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)c(OC)c1 32869571 KBYOCMXUTYQUQC-UHFFFAOYSA-N 470.551 3.711 0 40 JHAB C[C@H](NC(=O)CSc1nncn1-c1cccc(Cl)c1)C(=O)Nc1ccc(Cl)cc1 32926445 WZNCYHNOSZFYAK-LBPRGKRZSA-N 450.351 3.810 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1C 33563079 ZIMJYBKJEIZICT-UHFFFAOYSA-N 491.462 3.922 0 40 JHAB CSc1ncc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)n1-c1ccccc1 39975560 GIHRKOMFIXHMBP-UHFFFAOYSA-N 463.607 3.608 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1S(=O)(=O)N1CCCCCC1 44847512 AIDVSPJGEUBRDU-UHFFFAOYSA-N 466.607 3.984 0 40 JHAB COc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4cccc(C)c4)no3)c2N)cc1 46914700 ANDPSZATDFCSLM-UHFFFAOYSA-N 450.524 3.860 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318502 UUXWUISUNNDWCC-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59444178 WHLJXUYUUGTPGW-UHFFFAOYSA-N 486.546 3.555 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101344279 LVJRPHZSTWKCLS-ZHSNQQFMSA-N 456.329 3.733 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 101467076 QQDNBAGDPOEDRE-GIHONLOASA-N 460.530 3.879 0 40 JHAB O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102099204 ZQIUMJLZKOEGSC-UJLKNZRXSA-N 496.357 3.600 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@@H]1c1cc(OC)ccc1OC 103828711 PVPDLLAUZGOHOJ-JOCHJYFZSA-N 469.563 3.913 0 40 JHAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)C1 216480774 RXBUSJMSENDJDT-LJQANCHMSA-N 486.638 3.693 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O)c1ccccc1 222538483 WULVVQHDICYINM-IBGZPJMESA-N 465.575 3.578 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@@H](C)C(=O)NC(C)(C)C 222702751 HUXQLLAGRUSGAO-IBGZPJMESA-N 463.578 3.703 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222950089 MFMKVKOGICNORM-OAQYLSRUSA-N 479.602 3.682 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCc2ccncc2)cc1 222956635 UMKBKIXXXIMBOR-GOSISDBHSA-N 467.953 3.856 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223169273 HCFUWMUIZIGRKD-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CSc1cccc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 223651356 YEBAZZHHAPQDNN-UHFFFAOYSA-N 450.626 3.667 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1 223687548 YQLMIULBJCLFPK-UHFFFAOYSA-N 485.311 3.973 0 40 JHAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 224356958 SDYUDXAZOHKBAY-UHFFFAOYSA-N 462.587 3.515 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 224631124 UXNMQISUXNOBBV-HSZRJFAPSA-N 457.640 3.760 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224654301 BXNDCJXNUQERLK-HXUWFJFHSA-N 487.666 3.694 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 225215947 MVQBIZOURPLOBU-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC(C)C 225479869 SUHWUJROQMCTAW-UHFFFAOYSA-N 460.596 3.508 0 40 JHAB CC(C)(C)CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 226061905 AZPNCWIUGBWLGX-UHFFFAOYSA-N 453.402 3.802 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H](c3nccnc3Oc3ccccc3C)C2)CC1 257224195 FARVKMJZQMRAID-FQEVSTJZSA-N 466.582 3.558 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCc2cnn(C)c2)CC[C@@H]1Oc1ccc(F)cc1 257303582 SHUXQSDRGKUVPV-OZXSUGGESA-N 492.595 3.837 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2CCN(C(C)=O)[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1 257322340 WFOUARKLTADCSV-OAQYLSRUSA-N 462.472 3.508 0 40 JHAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 260828860 DMDQEAMHGVERNS-GOSISDBHSA-N 482.558 3.539 0 40 JHAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccccc1I 408573170 MNLGFXMYFXUKOL-UHFFFAOYSA-N 454.318 3.731 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408638450 CIFJASBFFVHZRQ-RYGJVYDSSA-N 494.931 3.763 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@H]12 408658180 IDXCBDOBHHUTHZ-IOYVRGJCSA-N 464.905 3.837 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408663002 NGCVLXWAHKSHAC-CVURWPNZSA-N 478.932 3.834 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408666319 YIDGVYPHIIZASQ-SFHVURJKSA-N 454.523 3.783 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccccc1OCC 408738543 LTDJMVLWARXIKA-FOOJEKODSA-N 492.597 3.596 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 408982813 JTUQDZOZTJQLPX-FVIVVMBBSA-N 492.597 3.596 0 40 JHAB CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O 409069429 KTGMWIPWEWAVBP-IZZDOVSWSA-N 479.146 3.820 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O[C@H](C)C(=O)O 409246889 KRCBBWXDJLLVKN-JVVDOCDTSA-N 470.503 3.531 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1C 409323178 OMGRCIXBXWPXCA-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2cc(Cl)ccc2Cl)cc1 409409573 IEORJBFNYOVBGC-MRXNPFEDSA-N 457.379 3.792 0 40 JHAB C[C@]1(c2ccc(CNC(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)cc2)NC(=O)NC1=O 522456981 UXNCSGVLMAJQKC-WNCULLNHSA-N 454.530 3.599 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC[C@@H]3CO)ccc21 643575518 LMBMGNPVYSGTBW-RUZDIDTESA-N 471.642 3.582 0 40 JHAB COc1cccc(NC(=O)N2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c1 1549174431 HVUJUPPSLDBUJU-HSZRJFAPSA-N 478.593 3.798 0 40 JHAB Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)n1 1848355763 FYTRSGXEXWUHCK-SANMLTNESA-N 467.633 3.825 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 883320 DZMIWHAMRUEZKC-UHFFFAOYSA-N 476.554 3.999 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccccc1Cl)OCCO3 919462 NRBWRKDMEPBCAQ-UHFFFAOYSA-N 497.960 3.739 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 2532995 MWNRFYZXNPBGIT-SQWSFHKJSA-N 471.003 3.784 0 40 JHAB O=C1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2N1 2649195 VKDQBIXOYNYHJM-UHFFFAOYSA-N 467.934 3.690 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1nc(-c2ccccc2)cs1 3277994 PUQFJEQYRFTKLY-IBGZPJMESA-N 475.526 3.926 0 40 JHAB CCn1cc(C(=O)Nc2nnc(SCc3ccc(C(=O)OC)cc3)s2)c(=O)c2ccc(C)nc21 3358470 SOQSGZVYJJYRRF-UHFFFAOYSA-N 495.586 3.908 0 40 JHAB COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc2F)cc1OC 3408061 CXIMULVXRTWWSN-UHFFFAOYSA-N 468.481 3.719 0 40 JHAB O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 6088444 SDURLETZDGXHOR-UHFFFAOYSA-N 452.923 3.642 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1 8943896 LDLPELBKACXMLQ-ZEQKJWHPSA-N 491.613 3.645 0 40 JHAB CCCCC[C@@H]1CCC(=O)N1CCNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9057579 LDUDXNOCHPPRAH-QPPBQGQZSA-N 475.589 3.581 0 40 JHAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 9104641 GIAYMIPYEHTOPD-OAHLLOKOSA-N 479.514 3.954 0 40 JHAB CC(C)C[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O 9166057 SKMDVYIUSMYINZ-NSHGMRRFSA-N 460.575 3.859 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2C)n(-c2ccccc2)n1 9207314 AHTDJLLUVBZEEG-UHFFFAOYSA-N 489.605 3.637 0 40 JHAB CN(C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O)[C@H]1CCCc2ccccc21 9222497 OXDPSPKNBKBAGH-WMZHIEFXSA-N 470.367 3.752 0 40 JHAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1=O 9245020 AVSBHYZRLLZZDB-ROUUACIJSA-N 493.589 3.783 0 40 JHAB O=C(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9254726 FFEZPPJZSUPQFU-UHFFFAOYSA-N 494.301 3.645 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCOCC1 9356153 OBZKAGABLJLXOD-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)c1C 9388148 PTPWPORDABRFAG-UHFFFAOYSA-N 466.629 3.866 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 9390471 JELKGQRKGYTGJE-SFHVURJKSA-N 485.389 3.945 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9496293 LJKXEVIPNJHMIC-SANMLTNESA-N 489.597 3.637 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1 9525830 UQDSYSLTZPJVDE-UHFFFAOYSA-N 461.923 3.848 0 40 JHAB Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1C[C@H]1CCCO1 9540326 IVKLGGMEDLYIOA-HSZRJFAPSA-N 471.557 3.962 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4ccc5c(c4)OCCCO5)C3=O)ccc2c1 9641250 WXDKXMQXUHBRLM-SANMLTNESA-N 460.486 3.660 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)c1 9670159 RGYVSGMDUOPLDV-UHFFFAOYSA-N 487.965 3.860 0 40 JHAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9671417 YIZCTPQKANERKT-UHFFFAOYSA-N 496.541 3.650 0 40 JHAB O=C(Nc1ccccc1)c1ccc(CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 9712256 TYYPDRRMLDLMOW-VWLOTQADSA-N 457.530 3.565 0 40 JHAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747983 YFFSZCJCPUMUTL-IBGZPJMESA-N 478.014 3.645 0 40 JHAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 9767334 YMAOBKWOJDOPMU-UHFFFAOYSA-N 463.559 3.628 0 40 JHAB COc1ccc(C(NC(=O)CSc2nnc3nc(C)cc(C)n23)c2ccc(OC)cc2)cc1 9783574 MJQGBYABYJJJBX-UHFFFAOYSA-N 463.563 3.756 0 40 JHAB CCc1ccc([C@H](NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)c2cccc(F)c2)cc1 9883658 FNBCNGYPBYMBRK-SANMLTNESA-N 498.576 3.734 0 40 JHAB CCOc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 10034933 UMTWYQYFUWWNFH-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB CCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)c1 10272764 HWTCECMWICFLPY-UHFFFAOYSA-N 463.968 3.549 0 40 JHAB COc1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 10300016 UCKVXFOASUXRJT-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10447020 YJCNOOVRGFOUQQ-UHFFFAOYSA-N 491.613 3.964 0 40 JHAB C[C@@H]1CCCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)C1 10541135 VFAUWDHFPLTQHI-MRXNPFEDSA-N 451.386 3.903 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccs3)c2=O)=N1 11667000 MWBDTNUQQROTKV-MNJKBJKMSA-N 457.580 3.935 0 40 JHAB O=C(c1ccccc1)[C@H]1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 11691789 VHFJHWDMMMTMKN-CPUCHLNUSA-N 459.287 3.718 0 40 JHAB O=C(COc1ccc2ccccc2c1)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCCC2 12130512 FNZXTFPCWQBYGS-UHFFFAOYSA-N 455.518 3.883 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3)c3nccn3C)c2)C1 12544660 IZOVMUWKANJDID-YYDVJCTNSA-N 466.607 3.606 0 40 JHAB Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 12711034 IMUIKFRUNVBHBH-HXUWFJFHSA-N 497.646 3.949 0 40 JHAB CNC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 12754046 JJZFJGZVRNRQCY-SANMLTNESA-N 459.546 3.650 0 40 JHAB O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12772092 AMIBFUWBMWZBHH-UHFFFAOYSA-N 471.362 3.804 0 40 JHAB COc1ccc(Br)c(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)c1 12799883 BYUOUFCBYHZZDJ-UHFFFAOYSA-N 463.357 3.527 0 40 JHAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1 12887091 WNXWJLWKBXGRKS-OTGIWPJISA-N 492.579 3.501 0 40 JHAB biogenic Cc1cc(C(=O)CN2CCN(c3ccccc3)CC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 13032066 WAVUYOZEBAMQQN-UHFFFAOYSA-N 483.616 3.897 0 40 JHAB CCc1ccc(C(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)cc1 13074421 WHOGQBWPJANANE-UHFFFAOYSA-N 458.562 3.899 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13416895 ACUDYCLHOUIHKU-QGZVFWFLSA-N 456.911 3.776 0 40 JHAB COc1cccc(N2CCN([C@H](c3ccc(F)cc3)c3nnnn3Cc3ccc(F)cc3)CC2)c1 13504768 CBJGJCFVSBWLAS-RUZDIDTESA-N 476.531 3.920 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1 13578905 ZFRBRESPAWQVIP-HVHJFMEUSA-N 465.314 3.997 0 40 JHAB COc1ccc2nc(N(Cc3ccccc3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)sc2c1 13790911 NOGSVTXIAXIRHD-KRWDZBQOSA-N 459.593 3.510 0 40 JHAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1O 15729191 LCPOJWJOOCVVER-UHFFFAOYSA-N 465.535 3.835 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc(C)c1C 16689829 IKBPRNVSHKMZHG-UHFFFAOYSA-N 469.588 3.728 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCc2ccccc2C1 19499590 XOURECBGBKDDGU-DEOSSOPVSA-N 486.576 3.579 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 20486849 PZBQBTNAUYDLGI-UHFFFAOYSA-N 471.464 3.984 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1Cl 20493682 GFHGDYSXCAOPEO-UHFFFAOYSA-N 497.957 3.904 0 40 JHAB CC(C)C[C@@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1Cc2ccccc2C1=O 20725665 HBBNOTLXZNHWBA-SFHVURJKSA-N 457.577 3.709 0 40 JHAB COc1ccccc1C(=O)NCC(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 21228642 WIBVZENUHRVOMC-VWLOTQADSA-N 451.450 3.915 0 40 JHAB COc1ccc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(OC)c1 21393133 NHSYHDLRERHECC-UHFFFAOYSA-N 472.895 3.922 0 40 JHAB COc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc1OC 22609399 GFIZPEIFBXVGTP-HXUWFJFHSA-N 469.542 3.564 0 40 JHAB Cc1nc2sccn2c1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 23141448 HZQYKHCZKMSLBJ-UHFFFAOYSA-N 463.386 3.993 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)N1CCc2ccccc2C1 24613344 ADGGCFSQIWVVGX-UHFFFAOYSA-N 450.963 3.606 0 40 JHAB CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)n1Cc1ccccc1 24746159 FCBWUDWZZXGCPI-AWEZNQCLSA-N 460.506 3.830 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nc2sc3ccccc3n2c1=S 26639610 FJPWZSOFLYQEHL-UHFFFAOYSA-N 459.622 3.741 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCO2 32126332 XUNSSENTJWWRIL-UHFFFAOYSA-N 488.569 3.505 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(c3ccccc3F)[C@H]2C1 32640868 XTIGNSVOMCSJFY-WBVHZDCISA-N 455.374 3.863 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OCCC(C)C)cc3)C2=O)cc1 32814459 BAODHNGXZGOLPZ-SANMLTNESA-N 481.549 3.694 0 40 JHAB COc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)c(OC)c1 33309895 UGWYNHDXQCXHIA-UHFFFAOYSA-N 495.605 3.560 0 40 JHAB CCOc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1 35447167 NBQZFQCJTYTCHG-UHFFFAOYSA-N 496.618 3.628 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)NCc4ccc(C)c(F)c4)CC3)n2)cc1 40123038 AEFUWFLPWFZZJX-UHFFFAOYSA-N 451.546 3.953 0 40 JHAB COc1ccc(Cl)cc1NC(=O)c1cccnc1NCCNS(=O)(=O)c1ccc(C)cc1 40556533 MHWBPACDIKVTHP-UHFFFAOYSA-N 474.970 3.695 0 40 JHAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccc(C(F)(F)F)cc1 72321278 KBCPTLPWIQHMQR-FYYLOGMGSA-N 485.462 3.814 0 40 JHAB biogenic,in-vitro Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)cc1 100398685 DGSYRDIHAYXHAQ-JOXLOHHGSA-N 482.536 3.511 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 100398952 QGCOGNJUWUZHGA-YHYVQYDKSA-N 476.529 3.642 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)ccc2Cl)cc1 102135216 FFQWVHCKISKFLD-NUATZEMDSA-N 472.950 3.851 0 40 JHAB O=C(O)c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)c3ccccc32)o1 107727019 XGHNJTFFNKFDOA-JAIQZWGSSA-N 486.440 3.982 0 40 JHAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 216397482 FLESGZUSRPFUDD-UHFFFAOYSA-N 468.978 3.688 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 222713022 PMEAMRHQGDBULY-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223160884 OMEPSBWIKQRKME-RPWUZVMVSA-N 492.601 3.653 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1CCCN1CCOCC1 223491955 HFWIETPRZLHZQM-UIOOFZCWSA-N 490.677 3.790 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)cc1 223557494 BNCHRHQYKYPNCM-MRXNPFEDSA-N 466.972 3.882 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 224696645 VQMIFXNGOTVKTN-UHFFFAOYSA-N 456.539 3.773 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOc3ccccc32)cc1C 226053219 RJYKOZGCMRVBKZ-UHFFFAOYSA-N 480.586 3.663 0 40 JHAB CC1=C[C@H]2[C@@H]3[C@@H]4C(=C(C)[C@@H]3[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@](C)(O)[C@H]23)[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]4(C)O 253591331 PZHWYURJZAPXAN-APQHARMXSA-N 496.644 3.802 0 40 JHAB biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)C[C@]32O)C1 254440864 ANNNOIZFDGPVNC-SHLFFDESSA-N 474.594 3.717 0 40 JHAB COc1cc(-c2nc3sc(=Cc4c(Cl)cccc4Cl)c(=O)n3n2)cc(OC)c1OC 254792154 DMAFTYLKXJINJR-UHFFFAOYSA-N 464.330 3.698 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)C(=O)N1CCOCC1 408609394 SUFNPHXNDGOULS-CYBMUJFWSA-N 492.903 3.786 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)CC1=O 408652629 DQEGHMFECNALKH-JOAZAEOSSA-N 482.536 3.511 0 40 JHAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408665059 SSXPOHVMEKXYHK-UHFFFAOYSA-N 453.278 3.681 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)c(C)c2)cc1 408675428 YPGCDMIDYUDUEN-UHFFFAOYSA-N 484.530 3.593 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1OCC 408737984 HEAVCFPYPRWWSJ-PZHBDVNGSA-N 482.989 3.850 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1cccc(OC)c1 408993634 DUCLIIAUVYNQJD-LMTOTAIGSA-N 496.588 3.944 0 40 JHAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC 409174701 OAYZRTAYBORERF-JMIUGGIZSA-N 470.503 3.888 0 40 JHAB O=C(O[C@@H]1C(=O)N(c2cccc(Br)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409289886 IUFGLCCPIRZIOG-PMACEKPBSA-N 494.297 3.774 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 409335587 PEEMVHISUDVLCD-UHFFFAOYSA-N 482.558 3.702 0 40 JHAB Cc1ncc(S(=O)(=O)N2CCO[C@@H](c3cccc(Nc4ncc(Cc5ccccc5)s4)n3)C2)[nH]1 585263428 JBLYJACUKRTPDV-HXUWFJFHSA-N 496.618 3.666 0 40 JHAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3ccccc3nc1N(C)C)c1cn(C)c3cccc(c13)N2 604419569 DXHRDNGFGDVWPJ-QHCPKHFHSA-N 451.530 3.993 0 40 JHAB CC1CCN(CC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)CC1 643561540 QVXFWPYPTCYFEA-MHZLTWQESA-N 455.643 3.591 0 40 JHAB Cc1nc(NC(=O)Cc2csc(S[C@H](C)C(N)=O)n2)sc1Cc1cccc(F)c1 1125189406 FTPPXVADRKKIRD-LLVKDONJSA-N 450.586 3.785 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3cccc(C(=O)OC)c3)cc2c1 914072 YYVSFMUTZQWZLJ-UHFFFAOYSA-N 480.542 3.861 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)c(C)c1 1325744 ARJGEPXYXSSDGR-UHFFFAOYSA-N 462.579 3.654 0 40 JHAB COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)c1 1339240 QZTPFCFRSXRQOW-SANMLTNESA-N 499.527 3.712 0 40 JHAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12 2128789 VFNBXEONZOBXJI-NRFANRHFSA-N 474.469 3.698 0 40 JHAB biogenic COc1cc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC 2291880 JALSLYVNGAJSGU-UHFFFAOYSA-N 473.489 3.705 0 40 JHAB COc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1OC 3230397 ZSOQJVKTAKMSCA-NRFANRHFSA-N 470.522 3.597 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCCN1C(=O)c2ccccc2C1=O 3298108 RRABSUXUNWOJPT-NRFANRHFSA-N 482.602 3.675 0 40 JHAB Cc1cccc(C)c1-n1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(CN2CCCC2)c1=S 3326786 UCWZHFVCPWEOIS-UHFFFAOYSA-N 471.652 3.991 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)c1 3411710 OFVSDVMWXMILCJ-UHFFFAOYSA-N 453.998 3.968 0 40 JHAB C[C@H](C(=O)N1C(=O)N(C(=O)[C@H](C)[C@H](O)c2ccccc2)[C@@H]2CCCC[C@@H]21)[C@H](O)c1ccccc1 5850430 BCOSTXOXKZBHIP-BCDIFJJDSA-N 464.562 3.828 0 40 JHAB Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 6195354 ITVSXGJEQZHFTM-UHFFFAOYSA-N 452.580 3.634 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccccc1F)OCO3 6446522 UUYDLCGHMVLZAM-UHFFFAOYSA-N 466.490 3.787 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1OC 6821122 TXTCHDIEGMDUMI-OAQYLSRUSA-N 476.581 3.528 0 40 JHAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N 8647388 MFVVMODSHAVHET-UHFFFAOYSA-N 499.765 3.956 0 40 JHAB CCCCn1c(N)c(N(CCC)C(=O)Cc2csc(-c3cccc(Cl)c3)n2)c(=O)[nH]c1=O 8766852 URJPJWDJWJTCHV-UHFFFAOYSA-N 476.002 3.682 0 40 JHAB COc1cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC 9193027 UWKQZAUHSXYYTM-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCc2ccccc2C1 9227519 BTDQJTBGBYQLMU-UHFFFAOYSA-N 478.614 3.822 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1cc2ccccc2o1 9256056 QSWRZCMKZZVNAM-GOSISDBHSA-N 477.590 3.879 0 40 JHAB CCn1c(CNC(=O)c2ccccc2OC)nnc1SCc1nnc(-c2ccccc2)o1 9328107 KHMIHHPFEQCUHW-UHFFFAOYSA-N 450.524 3.579 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@H](c2nnc3ccccn23)C1 9385817 ZOYIUADEGGVRFV-NRFANRHFSA-N 487.585 3.501 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(Br)ccc21)Nc1ccc(F)cc1 9409793 MEPDYWHAFFFNIQ-UHFFFAOYSA-N 468.282 3.693 0 40 JHAB COc1ccc2c(-c3cccnc3)cc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2c1 9468851 CYMTYUFVBRKMFZ-UHFFFAOYSA-N 480.571 3.684 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)CN(C)Cc2ccco2)c1C(=O)N1CCOCC1 9513872 IOURATXIILLQTB-UHFFFAOYSA-N 453.564 3.859 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C)n2C)cc1OC 9532859 NHPARDYKYOVKIF-MRXNPFEDSA-N 457.581 3.672 0 40 JHAB CCOC(=O)c1sc2nc(Cc3ccccn3)n(CC(=O)Nc3ccc(OC)cc3)c(=O)c2c1C 9631641 ZMDYIFXHQUGEQA-UHFFFAOYSA-N 492.557 3.576 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)sc2c1CCC2 9781449 CJMOEKCVRFFPGV-UHFFFAOYSA-N 459.622 3.645 0 40 JHAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCc3ccc(-c4csc(C)n4)cc3)C2=O)cc1 9783736 ZPOYGIFFQHZRJM-RUZDIDTESA-N 462.575 3.553 0 40 JHAB CCOc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)ccc1OCC(=O)N1CCCCC1 9883063 SHIULKHQEHBXAF-UHFFFAOYSA-N 465.506 3.884 0 40 JHAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(I)c2)c1 10112335 QOVOYCDRTVYIOO-UHFFFAOYSA-N 475.304 3.586 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)NC1CCCC1 10272494 XGGYRPKVNIKHME-QHCPKHFHSA-N 455.967 3.678 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10433808 XNJGLNYNSQTNCF-UHFFFAOYSA-N 468.959 3.629 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 10541954 LXOIACQRRXTKPX-UHFFFAOYSA-N 499.416 3.909 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(F)cc3)/c(=N/NS(=O)(=O)c3ccccc3)oc12 12437674 GIKOHPLUZUHYFW-RWEWTDSWSA-N 467.478 3.627 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc3c(cc2C)OCC(=O)N3)c1 12462837 RWMSZOVEEVPPRJ-UHFFFAOYSA-N 451.504 3.687 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccc(OC(F)F)c1 12565486 FQTOKTRHTXDGTH-UHFFFAOYSA-N 482.505 3.567 0 40 JHAB CC(C)(C)c1cc(CCC(=O)NCc2ccc(S(N)(=O)=O)s2)cc(C(C)(C)C)c1O 12568823 WWAXFRZRNFRXQA-UHFFFAOYSA-N 452.642 3.945 0 40 JHAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 12580775 SBUIQRHAYBQHDQ-MHZLTWQESA-N 479.584 3.832 0 40 JHAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(F)c1 12602734 WCRZUUZGZWWEMR-OAQYLSRUSA-N 490.988 3.519 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)cc1 12606627 QNFSDDBPHSERDA-IYBDPMFKSA-N 479.606 3.640 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12782926 RXTXVUKFDCTNEX-FQEVSTJZSA-N 463.987 3.614 0 40 JHAB Cn1c([C@H]2COc3ccccc3O2)nn(CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1=S 12884233 LHKNWDADNAWQQP-DYESRHJHSA-N 465.579 3.772 0 40 JHAB Cc1cc(=O)c(C(=O)N(C)CCOc2ccc(Br)cc2)nn1-c1ccccc1F 12911230 BZVDPZRUAADKQW-UHFFFAOYSA-N 460.303 3.594 0 40 JHAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N[C@H]1CCSc2ccc(F)cc21 12974940 NJIDHKUXYIPFFF-UUOWRZLLSA-N 453.539 3.868 0 40 JHAB COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3cccs3)CC1)oc1ccccc12 13134284 GZTJRQIDUJPXJE-UHFFFAOYSA-N 485.587 3.601 0 40 JHAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2n1 13150512 DIFBICACKKGCIU-OAHLLOKOSA-N 456.593 3.842 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNC(=O)c1cccs1 13506477 ZYXCUWPETJEOTM-OFVILXPXSA-N 497.661 3.984 0 40 JHAB COc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1 13721844 MLWCRBQUKIDQEW-MSOLQXFVSA-N 467.410 3.733 0 40 JHAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14115402 RDVPQMYHYZXGCG-LJQANCHMSA-N 455.605 3.801 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 14411741 LPRLOJRWGYYEPU-UHFFFAOYSA-N 451.976 3.583 0 40 JHAB Cc1ccc(N2CCN(C(=O)CC(C)(C)CC3=NS(=O)(=O)c4ccccc4N3)CC2)c(C)c1 17025773 NGJXUNZBWSVHKU-UHFFFAOYSA-N 468.623 3.971 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2)C1 17364345 QBHIWSFGSKDEFS-RTBURBONSA-N 493.633 3.783 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1 18242709 XWTGTJLFUUYMBI-SFHVURJKSA-N 461.444 3.740 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1F 20007501 CVDDJLDUVBNBAJ-FQEVSTJZSA-N 460.502 3.810 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cccc(Br)c3)CC2)cc1 20017922 SGTLAUWEVRQVIG-OAHLLOKOSA-N 481.412 3.736 0 40 JHAB O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20484821 PTJAFPHCAVXFSN-UHFFFAOYSA-N 466.947 3.942 0 40 JHAB N=C(Nc1ccc2c(c1)OCCO2)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 20503587 XNWRDVCSXBKFLG-UHFFFAOYSA-N 466.548 3.902 0 40 JHAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 22610876 ASKAJJDPLPVQKJ-DEOSSOPVSA-N 462.546 3.768 0 40 JHAB O=S(=O)(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc2c(c1)OCCCO2 22759061 QGRPFGUDAJAKGB-UHFFFAOYSA-N 458.515 3.773 0 40 JHAB CCOc1cccc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)c1 22820886 KNROTXWNRXNKCF-UHFFFAOYSA-N 499.633 3.808 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)cc1 23078112 ONPSJAXYYLZKAQ-UHFFFAOYSA-N 498.693 3.786 0 40 JHAB COc1ccc([C@@H](NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)c2ccccc2)cc1 24734231 VTDGAAJEHUGOLB-ZBLYBZFDSA-N 488.540 3.506 0 40 JHAB CN(c1ccc(OCC(=O)Nc2cccc(Cn3ccnc3)c2)cc1)S(=O)(=O)c1cccs1 25174585 OLIMFVUJXUKCPK-UHFFFAOYSA-N 482.587 3.836 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)cc2c1 26099743 RBBRHWBXWMUFRW-UHFFFAOYSA-N 456.656 3.568 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)c(Cl)c1 28208282 GUYLYNYMYJOECS-QGZVFWFLSA-N 453.004 3.887 0 40 JHAB O=C(COc1nc(CN2CCCCC2)nc2scc(-c3cccs3)c12)N1CCOCC1 28616784 HBKROZGPRHBEHA-UHFFFAOYSA-N 458.609 3.643 0 40 JHAB O=C1/C(=C/c2cnn(-c3ccccc3)n2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 32674141 TUUYLQKNSNEBEJ-LPYMAVHISA-N 450.454 3.719 0 40 JHAB CC[C@@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccc2cc(OC)ccc2c1 32739496 PMWSLJQSJOOPEE-OSPHWJPCSA-N 479.602 3.960 0 40 JHAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccc5c(c4)OCO5)no2)n1C1CC1)OCO3 33279781 QRLGZWTVZCJYTO-UHFFFAOYSA-N 464.459 3.531 0 40 JHAB Cc1ccc(CSc2nnc3c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cccn23)cc1 33300361 GPMKLLGZDSCYLJ-UHFFFAOYSA-N 497.621 3.980 0 40 JHAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4ccc(Cl)cc4Cl)n3)c(C)n2)CC1 36235736 XJNFXMDSPYNAKI-UHFFFAOYSA-N 460.369 3.728 0 40 JHAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCC(c3nc4ccccc4o3)CC1)cn2CC(=O)O 36357952 IXMBKDLQOYURHN-QHCPKHFHSA-N 463.490 3.881 0 40 JHAB COc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)c(OC)c1 38487181 YLWPZKXXMMXHMJ-UHFFFAOYSA-N 484.560 3.927 0 40 JHAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cccs1 40157303 YJACOXNYDBNCGL-LJQANCHMSA-N 478.636 3.824 0 40 JHAB O=C(Cn1c(CC(=O)N2CCOCC2)nc2ccccc21)Nc1ccc(-c2ccccc2)cc1 51103619 YVMCVKVXVCPNAQ-UHFFFAOYSA-N 454.530 3.743 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccco3)c(=O)c21 64817469 QCYCPHMFKMYUGN-UHFFFAOYSA-N 451.552 3.910 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(OC)ccc3OC)Oc3cc(C)ccc32)cc1 64986383 RUOPYMFMUYEYPU-XMMPIXPASA-N 498.557 3.616 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@@H](C)c3ccc(OC)cc3)c2=O)c1 67673545 JUHWBXOISYUALU-KRWDZBQOSA-N 493.585 3.558 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 70004312 ZJSGIMJJOQJCGY-ZEQRLZLVSA-N 483.572 3.722 0 40 JHAB O=C(Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1cc(Cl)ccc1Cl 71772483 NTJKUSTUIKTBIJ-UHFFFAOYSA-N 495.388 3.517 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(OC)cc(OC)c1 222527707 UXCLPHBSPAKDFN-VWLOTQADSA-N 480.536 3.608 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccc3ccccc23)C1 222547756 WGGJUZUCHIGMMG-OAQYLSRUSA-N 452.576 3.874 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Br 222619843 VIAYEXOAVHLGLK-GFCCVEGCSA-N 457.727 3.784 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222649032 ZUQRMIUONOUWCP-QHCPKHFHSA-N 491.629 3.558 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 222991209 VWBAKUDEVYCDIK-KRWDZBQOSA-N 458.580 3.765 0 40 JHAB O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223134863 NYVINEMQQRZFNH-DEOSSOPVSA-N 450.966 3.631 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223196472 KJVXUQXZKMOFMZ-OAQYLSRUSA-N 491.629 3.622 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 223224375 NZKGVDGKKUWRJO-CJAUYULYSA-N 496.585 3.846 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223287505 LDUYQKRAGZGURX-NRFANRHFSA-N 476.476 3.978 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(C(F)(F)F)c1)S(C)(=O)=O 223626470 IBIHUHKRFZSLTL-LBPRGKRZSA-N 464.893 3.838 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223807343 SJRGDVVPOOZZHD-BHIFYINESA-N 488.028 3.705 0 40 JHAB COc1ccc(Nc2cc(NCCNS(=O)(=O)c3ccccc3C(F)(F)F)nc(C)n2)cc1 224139125 XJFHRRYRBZXDAU-UHFFFAOYSA-N 481.500 3.946 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224653595 VFFAZKIVOVZZRM-IBGZPJMESA-N 491.629 3.657 0 40 JHAB C[C@@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225214606 HWUWACIAPGGAKJ-ZDUSSCGKSA-N 462.971 3.822 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 226403158 RYIVNMWRLJRPKY-GIHONLOASA-N 460.530 3.879 0 40 JHAB CCC(CC)C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257231574 GHHDXQWNBYYCSS-VWLOTQADSA-N 464.050 3.928 0 40 JHAB COc1ccccc1[C@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)CCN1C(C)=O 257295630 QZFAINICHJAYLZ-JOCHJYFZSA-N 456.970 3.829 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260974400 MYSJAKCGAQEDNZ-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1 408614621 FKXDFRIUUBZGLE-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408655591 HSISKWUFGLDMKW-GBXBVYQWSA-N 494.547 3.757 0 40 JHAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 408714061 HPJXADDHZYHKBY-KDURUIRLSA-N 452.555 3.558 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(CCc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 408733759 QABHZSOXYMKRAD-BJKOFHAPSA-N 475.548 3.948 0 40 JHAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccnc5)c(=O)n42)c2ccccc2CC3)cc1 408757927 SLNBLAUFRBMWLU-GJFKPFFXSA-N 451.551 3.722 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4)c(=O)n32)cc1 409032712 MTIZEQAWTPGAOC-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB O=C(O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409089431 NPWAOKLQWOBAPN-VGOFMYFVSA-N 451.660 3.663 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(OC)c1C 409379708 YNXKKXAYDBOPON-NDENLUEZSA-N 452.532 3.633 0 40 JHAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCN(c2ccccc2)CC1 524733442 SGLOTOUGOYMLFN-AREMUKBSSA-N 466.541 3.540 0 40 JHAB Cc1cc(-n2c(=O)n(C)c(=O)n(CC3CC3)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1 2298212804 WXMJMSKXHHYJSF-UHFFFAOYSA-N 479.480 3.821 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(F)cc2)cc1OC 665884 RIRSAFAVOSQUEM-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC 906724 UCWYGRNGEGKHKP-UHFFFAOYSA-N 458.540 3.634 0 40 JHAB CN1C(=O)C(=C(Nc2ccccc2)SCc2cc3c(cc2Cl)OCO3)C(=O)N(C)C1=O 2364324 ASXANDFLLYLNEA-UHFFFAOYSA-N 459.911 3.676 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)ccc1F 2665106 PNFVZXQZXBNCKA-UHFFFAOYSA-N 492.356 3.662 0 40 JHAB Cc1ccc(C(=O)N/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 4012863 AZKDYKXEDCLKDE-ALAMRGAJSA-N 490.581 3.862 0 40 JHAB O=C(O[C@@H]1CO[C@H](F)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4802849 LVHHCEXZCXPQGX-ODAXIHTASA-N 464.445 3.989 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1 8601943 JTIIMYBSCRGTDH-NRFANRHFSA-N 465.618 3.949 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3)nc2s1 8607860 QESVJJWCBXMKMK-UHFFFAOYSA-N 462.531 3.959 0 40 JHAB CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1 8623152 CAVDAGBRENXSGJ-SCTDSRPQSA-N 493.471 3.722 0 40 JHAB biogenic,in-vitro COCCn1c(C)cc(C(=O)COC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)c1C 9120308 XIUVEKCHCGHCCJ-UHFFFAOYSA-N 470.522 3.983 0 40 JHAB CN(C)S(=O)(=O)c1cccc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)c1 9180449 ICFUHTDGJVXOKY-QGZVFWFLSA-N 494.038 3.772 0 40 JHAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(c2ccccc2O)CC1 9224341 HHUWKQSZHFDECX-UHFFFAOYSA-N 482.584 3.626 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)n(-c2ccccc2)n1 9254578 OWFTWQQOBCDJFX-UHFFFAOYSA-N 478.574 3.691 0 40 JHAB CCOc1c(Br)cc(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1OC 9255687 XIKGRFYCUDVQRW-QGZVFWFLSA-N 482.396 3.686 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303506 CDFPCBAVXFPQRV-OAHLLOKOSA-N 458.613 3.980 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)N[C@H](C)c1ccccc1 9338594 XSJRRGWLWCVWSV-LJQANCHMSA-N 459.612 3.938 0 40 JHAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)cc1 9439396 GNNKDLOSCOPDST-CYBMUJFWSA-N 484.368 3.573 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3cc4ccccc4o3)CC2)cc1C 9464110 ZKTWPJHJRZQVFX-UHFFFAOYSA-N 455.532 3.876 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc2ccccc2c1 9492736 PFPBPFATRNOYPX-UHFFFAOYSA-N 465.575 3.713 0 40 JHAB CCOc1cc(Br)c(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1OCC 9500099 AKJNLGPCHBSMKK-JOCHJYFZSA-N 475.339 3.976 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)cc2)cc1 9512267 ZSUAXZSKQOBIAZ-UHFFFAOYSA-N 477.586 3.877 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)cc3C2=O)no1 9525997 QNVQTFVWWOYFSB-UHFFFAOYSA-N 453.838 3.541 0 40 JHAB COC(=O)c1sc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(C(=O)OC)c1C 9587667 NEQXUNBSVAIRTF-UHFFFAOYSA-N 453.929 3.890 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CC[C@@H](C)C3)cc1 9599744 JTIYJQFQBMVPDY-OAHLLOKOSA-N 477.652 3.905 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc12 9615898 XZWIFDOKSKTESD-UHFFFAOYSA-N 451.552 3.967 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4CCc5ccccc54)cc3C2=O)cc1 9632163 TWMPMFQKFCJYDL-UHFFFAOYSA-N 470.481 3.632 0 40 JHAB O=C(CCCSc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9670691 DWXRCRGSGNAMRD-UHFFFAOYSA-N 479.624 3.841 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1 9764733 VYLWQLBYAHPCQG-UHFFFAOYSA-N 491.664 3.555 0 40 JHAB CSc1cccc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@H]3CS(=O)(=O)C[C@H]32)c1 9940726 MZTBPJPJWYKOGM-ZWKOTPCHSA-N 485.400 3.918 0 40 JHAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 11242557 ZMKUAXBVSIKWLY-SELVFMLMSA-N 459.608 3.805 0 40 JHAB O=C(NCC1(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 11750213 RLDMAZKSANXOSA-UHFFFAOYSA-N 452.620 3.814 0 40 JHAB Cn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2ccc3ccccc3c21 12354616 BPNOFLNDFHMADX-GHVJWSGMSA-N 471.629 3.983 0 40 JHAB COC(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)Nc3ccccc3C)ccc2C)cc1 12526039 LFDIKDJUVSWGQX-UHFFFAOYSA-N 452.532 3.821 0 40 JHAB CCc1ccc2nc(NC(=O)CCc3nc4c(c(=O)[nH]c(=O)n4CC(C)C)n3CC(C)C)sc2c1 12566599 LEHHERBRYYMEDH-UHFFFAOYSA-N 496.637 3.942 0 40 JHAB CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2OC)nnc1-c1ccccc1OC 12777630 FEHFCUIPJQMWDT-UHFFFAOYSA-N 486.594 3.750 0 40 JHAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12861179 DGPVWJJQVVFXFQ-UHFFFAOYSA-N 477.945 3.600 0 40 JHAB COc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 12922466 FLYSGPCJSOTVCE-UHFFFAOYSA-N 472.457 3.917 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)s1 12933618 GPKJCROFBOYCCM-ACCUITESSA-N 464.572 3.578 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13164015 SHIYUYCFMIYVFX-JOCHJYFZSA-N 462.015 3.691 0 40 JHAB CCOC(=O)c1sc2[nH]c(CN3CCc4cc(OC)c(OC)cc4[C@H]3C)nc(=O)c2c1C 13591369 YQAWYSFBHYXRGA-CYBMUJFWSA-N 457.552 3.606 0 40 JHAB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1C 13856751 AAMPOGZAQHGTMR-HXUWFJFHSA-N 450.535 3.520 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)NC3CC3)c2)cc1 14119029 NRIKUWHWPSBWFB-UHFFFAOYSA-N 479.558 3.665 0 40 JHAB CCCc1cc(=O)oc2cc(OCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)ccc12 14287235 RYGMLRQSLOFBPV-GOSISDBHSA-N 457.548 3.785 0 40 JHAB COc1ccc([C@@H](CC(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)NC(C)=O)cc1 15600856 UBQAENLWEIVCLE-HXUWFJFHSA-N 476.558 3.780 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc3ccccc3c2=O)c1 16046431 CTBVTJDVYCFTIY-UHFFFAOYSA-N 461.499 3.823 0 40 JHAB COc1cc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)ccc1OCc1ccccc1 16733869 KMDLBGRSUONNHY-NHMXVPMISA-N 499.548 3.799 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccccc3Br)ccc21 16837522 AYMUNHOFSCMWAR-UHFFFAOYSA-N 473.414 3.742 0 40 JHAB O=C(NCCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C12CC3CC(CC(C3)C1)C2 19707499 XVRONJKTMHDOEC-UHFFFAOYSA-N 453.671 3.680 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1OC 20005301 JTGYCWSADYLHIK-JOCHJYFZSA-N 468.575 3.849 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1CCN1CCOCC1 20308843 JXQAPGDQUVBGIZ-FQEVSTJZSA-N 459.329 3.977 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20489590 RZHJXCJTNPEEBF-UHFFFAOYSA-N 464.587 3.710 0 40 JHAB COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22227099 IEYZXZNRMOWTHI-UHFFFAOYSA-N 450.988 3.932 0 40 JHAB CN(Cc1ccccc1)C(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233666 FLNQNPNENIGCFY-UHFFFAOYSA-N 456.539 3.829 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccccc2F)cc1 22431499 MJIUTBYNOCWHOB-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(CCN5CCOCC5)CC4)n3n2)cc1 22468895 XTBYHUKHLJIHCW-UHFFFAOYSA-N 486.595 3.657 0 40 JHAB CN(C(=O)Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O)c1ccccc1 23108857 HFHQECQUTRYJHP-UHFFFAOYSA-N 451.577 3.845 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2nc(C)n(-c3ccc(F)cc3)c(=O)c2c1 23143992 JUKXHPOBTRDWEI-UHFFFAOYSA-N 453.495 3.951 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1OC 23750327 UDYRDPLMLVZTTL-UHFFFAOYSA-N 487.560 3.811 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc2c(c1)OCCO2 23918018 ZNIOZYPLGSHZMG-HSZRJFAPSA-N 460.486 3.974 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c2c[nH]c3ccccc23)cc1 23983841 OEZLVIKCXIKUTA-BTYSJIOQSA-N 496.567 3.892 0 40 JHAB CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)ccc1OC(F)F 24979952 WQQCODJVGFJGOI-UHFFFAOYSA-N 458.483 3.675 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 26109263 QETCJYRBEHWIOW-UHFFFAOYSA-N 485.389 3.945 0 40 JHAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)no2)cc1 27581262 XUGCUZCJKJKFBA-UHFFFAOYSA-N 465.491 3.583 0 40 JHAB CN1C(=O)c2ccc(C(=O)N3CCN(Cc4ccc(-c5ccccc5F)s4)CC3)cc2C1=O 29256530 PSDBRZFAHWNWIP-UHFFFAOYSA-N 463.534 3.738 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1C(F)(F)F 30677038 GLXSPGNCISIJGK-UHFFFAOYSA-N 496.486 3.761 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1C 32640141 GBRCJCUFWLHBIC-RBUKOAKNSA-N 464.012 3.670 0 40 JHAB CCN1C[C@H](CN(C)C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)Oc2ccccc21 32845534 DYWOZAJDTLWABC-FQEVSTJZSA-N 490.585 3.607 0 40 JHAB O=C(Nc1ccc(I)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 32899962 BSAZKMPPPMWLKR-LBPRGKRZSA-N 496.779 3.798 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 35782153 GICOSEUCOKLLPC-RZUBCFFCSA-N 463.578 3.524 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 39976045 HZIPATBYPQDCFH-UHFFFAOYSA-N 460.490 3.828 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)cc1 40062800 WDOZWBGLTMHAGG-FYYLOGMGSA-N 460.596 3.885 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3[nH]ncc3c2=O)cc1 51316502 PRRFYWPEARRMQI-UHFFFAOYSA-N 455.927 3.892 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(OC)cc2)cn3C2CC2)CC1 51364283 RKCZWXYPFKECDX-UHFFFAOYSA-N 479.552 3.983 0 40 JHAB CCn1cc(C(=O)Nc2ccc(C)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338224 BOPNCLBFLKGVFV-UHFFFAOYSA-N 481.622 3.591 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 89853100 DUPNXMOEUITAKC-UHFFFAOYSA-N 475.526 3.841 0 40 JHAB COc1ccc(N(C(C)=O)c2nc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)cs2)cc1 96663496 WCZVBWRRVASSJS-OQLLNIDSSA-N 463.562 3.512 0 40 JHAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1)n2C 100860491 SWJWOYILMPDKNU-FTOHGRHOSA-N 473.620 3.800 0 40 JHAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cs1 102128623 NEPPHPCWFUYGNL-BGYRXZFFSA-N 467.547 3.521 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(CCOc4ccc(Cl)cc4)CC3)C2=O)cc1Cl 102835436 NAPXVNPZSRLNAS-OAQYLSRUSA-N 462.377 3.630 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OC 205794898 RODRDSZOOGPPBQ-XNTDXEJSSA-N 469.357 3.515 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222897504 RMJDWZFWHFNFDI-LJQANCHMSA-N 491.629 3.558 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cc(C)cc(C)c2)cc1OC 223724628 QDLKYAZJCPVLLZ-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1OC 224733280 RPOYIBRJKUCFNX-UHFFFAOYSA-N 486.565 3.782 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224783502 ZUTUCUPYXUHTCP-JOCHJYFZSA-N 464.031 3.797 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225235603 GPDDTUOJSWNBCX-HXUWFJFHSA-N 498.020 3.579 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 225628013 GNMSFNCMRXFUME-UHFFFAOYSA-N 495.601 3.810 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225663186 BOCFBAHGQQADCA-IBGZPJMESA-N 494.057 3.604 0 40 JHAB COc1cccc(-c2cccc(CC3(C(=O)NCCCN4CCCC4=O)CCOCC3)c2)c1 257317629 VKOOYZNJFOSVEP-UHFFFAOYSA-N 450.579 3.830 0 40 JHAB CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H](c2ccnc3nccn23)C1 257318552 VOKLPXNMLVJPII-AZUAARDMSA-N 467.545 3.710 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1 260723253 XMEFIXGDAMLBPM-RXVVDRJESA-N 466.655 3.741 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260800448 PBXBRLCBFSBWHR-RUZDIDTESA-N 499.677 3.881 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260854765 FOBWBHBSLBYJOW-LJQANCHMSA-N 494.057 3.665 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408643728 RJVAJPQOHBMZKN-HTILJSPASA-N 484.552 3.827 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 408661741 HJDKJRKGNBMSIY-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Br)cc1 408662079 MVJBHNXEXCICMP-LATRNWQMSA-N 495.329 3.556 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)c1C 408664178 NVIKXGDPYHCTMS-VCZXHFHPSA-N 472.541 3.964 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 408670178 WUKKLFDTLUAUNP-SIKLNZKXSA-N 480.561 3.807 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409052835 INQXRJZAXYHXHB-QEBPDZNZSA-O 482.919 3.512 0 40 JHAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 409348250 OIJINSUASLEAOF-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB O=C(Cc1cccc(F)c1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccs1)C[C@@H]2c1ccccc1 585107117 PQCRQXLGJAJDDW-ZEQKJWHPSA-N 464.562 3.854 0 40 JHAB Cc1ccc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)cn1 585286745 QQQYGIAWXYBFSH-MUUNZHRXSA-N 491.563 3.868 0 40 JHAB Cc1nccn1CCCOc1cccc(CN2C[C@H](c3ccc(Cl)cc3)[C@@H](O)[C@H]2CO)c1 585292198 FWRFNWXUMJVFJV-UBFVSLLYSA-N 455.986 3.635 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCCC(=O)O)ccc21 643573249 WOICMYZSTSEFFO-UHFFFAOYSA-N 480.609 3.995 0 40 JHAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc2c1OCCO2 1134650642 POFLZYRABQWSRX-HXUWFJFHSA-N 451.523 3.691 0 40 JHAB Cc1ccsc1S(=O)(=O)N1CCC2(CC1)C[C@@H](CC(=O)NC1CC1)c1ccccc1O2 1260065120 ZGIYRYMDUJXOCH-QGZVFWFLSA-N 460.621 3.815 0 40 JHAB CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C3)sc2c1 2733017 GYFRSZMVEAGRIO-UHFFFAOYSA-N 477.633 3.586 0 40 JHAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 3381675 OAKHUNHRHRVASR-HNNXBMFYSA-N 477.521 3.994 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccccc1)c1ccccc1 3416325 OBWMTRISGMIKBV-KRWDZBQOSA-N 458.547 3.884 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)C1 8861975 IOMSCYBVXGWVKX-MBOZVWFJSA-N 456.612 3.617 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(CC(N)=O)C(C)C)cc1 8876491 XSFPRKVWLCTXOB-RUZDIDTESA-N 458.562 3.722 0 40 JHAB Cc1nc(-c2ccc(CCNC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cc2)cs1 8987693 PTPCXHBHTIBVNT-ROUUACIJSA-N 499.658 3.889 0 40 JHAB CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 9054337 OCSPYZWHOSYDSF-MRXNPFEDSA-N 485.635 3.938 0 40 JHAB Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cs1 9126879 BCNVEXAOJSVYFI-UHFFFAOYSA-N 463.606 3.704 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)n(-c3ccccc3)n2)cc1 9254663 WXSBCLMRPLGVOF-HXUWFJFHSA-N 475.578 3.744 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3cc(OC)cc(OC)c3)n(CCc3ccccc3)c(=O)c2n1 9299984 NROKQHSTTLICDW-UHFFFAOYSA-N 493.589 3.604 0 40 JHAB Cc1nc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cs1 9390407 HAWZRTHRWCEMFP-UHFFFAOYSA-N 493.680 3.679 0 40 JHAB COc1ccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)NC1CCCC1 9411697 PNWCNGZXMXTQPG-UHFFFAOYSA-N 482.606 3.649 0 40 JHAB Cc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c1 9518989 IECYIZLIHHNXPE-INIZCTEOSA-N 494.393 3.804 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1 9634932 ADIRCRFPWSTTFQ-UHFFFAOYSA-N 486.546 3.703 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4cc(F)ccc4F)c3C)ns2)c1 9638515 UTUGEGJIYAHRHJ-UHFFFAOYSA-N 458.450 3.642 0 40 JHAB O=C(N[C@@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9740642 NJZHKIQOSVTYSL-HSZRJFAPSA-N 450.560 3.881 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCc1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C2=O 9864073 QNVYMARXQFIQCB-DNOBIOAJSA-N 489.551 3.795 0 40 JHAB O=C([C@@H]1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2O1)N1CCCCC1 9864841 IFVBEBMWGKPMKP-NRFANRHFSA-N 464.497 3.615 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC1 9929604 MSPRDMYCZHHLAX-UHFFFAOYSA-N 486.601 3.779 0 40 JHAB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC(C)(C)N1 10813775 MYPOXQJPNOCNOP-UHFFFAOYSA-N 476.470 3.820 0 40 JHAB COCCN1C(=O)N[C@H](c2ccc(F)c(Br)c2)C(C(=O)Nc2cc(C)on2)=C1C 11202419 XQZZCSRAIGDFSE-QGZVFWFLSA-N 467.295 3.510 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(OC)c(Cl)cc3OC)n2C)cc1 12194275 FCLPCYBASUAFGI-UHFFFAOYSA-N 478.958 3.804 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)cc1)C(=O)O 12890923 WZOFYXICHCTAOM-UQDCGMOVSA-N 456.539 3.869 0 40 JHAB biogenic COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCCCCC1 13072045 RCTZCFXJXYCCKN-UHFFFAOYSA-N 486.619 3.955 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc4sc5ccccc5n4c3=S)CC2)cc1C 13073747 FFBCLYXKIMNSKJ-UHFFFAOYSA-N 473.649 3.661 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccccc2C)cc1 13116892 HKBGXNUZSJDAGP-UHFFFAOYSA-N 474.546 3.962 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccccc6Cl)=NO[C@@H]45)[C@H]3C2=O)cc1 13723846 YYTNGXMDWTUKSB-CSISXUHZSA-N 464.905 3.691 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1)N1CCOCC1 14231417 VQNJGZWFMGDNDD-UHFFFAOYSA-N 492.932 3.715 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(CC(=O)N1CCC(C)CC1)c1ccccc1Cl 14390876 JACPWNUEKACMJV-UHFFFAOYSA-N 464.971 3.580 0 40 JHAB COc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1S(=O)(=O)Nc1ccccc1Cl 15897958 LQEMSMUQBVOYAT-UHFFFAOYSA-N 491.997 3.737 0 40 JHAB O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1 16034492 XWVXQVZQNDJPIM-IRLDBZIGSA-N 477.442 3.924 0 40 JHAB COc1ccc(Cl)cc1C(=O)Oc1coc(CSc2nnc(NC(C)=O)s2)cc1=O 16047745 WGTUBBUOPCAXBL-UHFFFAOYSA-N 467.912 3.623 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCC2 16689468 IGSIXLPGGMORFD-ZDUSSCGKSA-N 472.592 3.634 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2n[nH]c(=S)s2)c2cc(OC)ccc2OC)cc1 16768839 MPAKGOUSTFQICC-UHFFFAOYSA-N 460.537 3.781 0 40 JHAB O=C(CCC(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 18160228 VSPJYLGLAGUJCT-UHFFFAOYSA-N 493.423 3.903 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3cccc(OC)c3)s2)NC(=O)N[C@@H]1c1ccco1 19181598 PYPSKFDTYQSBGH-QGZVFWFLSA-N 487.563 3.847 0 40 JHAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)CC1 19356383 MOATVAAMCATBES-UHFFFAOYSA-N 491.491 3.926 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1C 20009281 QEGMQZPZDHOJHX-QFIPXVFZSA-N 456.539 3.979 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)c1ccc2c(c1)OCCO2 20483937 XSQNFZWHTAVQFY-SANMLTNESA-N 480.586 3.828 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 21925235 OMWXRCFPGSFUQB-AREMUKBSSA-N 491.979 3.872 0 40 JHAB C[C@H](Sc1ncnc2ccsc12)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 22005488 ILAAUHKAPLKDTM-JTQLQIEISA-N 457.002 3.714 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1 22300813 USXZOHLGTWWQAQ-KHYOSLBOSA-N 465.019 3.799 0 40 JHAB O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)CC1)N1CCCCCC1 22931272 BAMFUQCCGGIEJM-RUZDIDTESA-N 492.689 3.887 0 40 JHAB Cc1cccc(CC(=O)N2CCN(C(=O)c3cn(C(C)C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)c1 23108564 QJBVXBQMZMHNGF-UHFFFAOYSA-N 497.599 3.555 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)cc1 23641248 CLCPKSVFUXEDST-UHFFFAOYSA-N 465.575 3.846 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 23695235 UCKUJFRGKNSLRZ-HZPDHXFCSA-N 466.987 3.635 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c2c[nH]c3ccccc23)cc1 23983844 OEZLVIKCXIKUTA-IADCTJSHSA-N 496.567 3.892 0 40 JHAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1 24611933 HDCJWQUPAXIWSB-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB CSc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C(=O)N1CCOCC1 26117197 HCIQTKPUUXKKHX-UHFFFAOYSA-N 487.068 3.605 0 40 JHAB O=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 30181043 FCRXUUUAIXIYGP-FQEVSTJZSA-N 465.598 3.905 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1OC 30859345 OGQAZGBUQSFPJY-UHFFFAOYSA-N 497.411 3.647 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 30860981 VXNRPQINXGKJCC-QGZVFWFLSA-N 451.470 3.914 0 40 JHAB CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 32708056 VECPHTMVRZIROH-UHFFFAOYSA-N 489.648 3.821 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N[C@@H]1CCOc2ccccc21 32753374 HYYLNGANUJVCCZ-QGZVFWFLSA-N 455.864 3.869 0 40 JHAB CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)nc2onc(C)c12 32869394 QCLWVMXIBBCDJI-MRXNPFEDSA-N 466.538 3.879 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2s1 33257121 GZUWVCPMXJNFQC-UHFFFAOYSA-N 465.966 3.742 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)C2=O)o1 33663049 CZXIEIAMRZYUCF-JAIQZWGSSA-N 487.468 3.618 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc2c(c1)OCCO2 36758473 HJTUYEOMYQTLBG-HNNXBMFYSA-N 464.971 3.777 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)NCc3ccc(F)c(Cn4ccnc4)c3)[nH]c(=O)c2c1C 40139021 UXVHGBGXLQKOPG-HNNXBMFYSA-N 485.610 3.923 0 40 JHAB O=C(Cc1noc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)n1)Nc1ccc(F)cc1F 40287226 JTWRJEICTUQKHX-UHFFFAOYSA-N 459.840 3.636 0 40 JHAB COc1cc(C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 56945171 DGVMLKRZNVMMRE-OAQYLSRUSA-N 465.550 3.599 0 40 JHAB COc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64986017 NYUQLBGWWUHOEU-DEOSSOPVSA-N 466.559 3.585 0 40 JHAB CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(Br)c4)ncn3n2)cc1 67208860 FQJIWDCYCQCTNQ-UHFFFAOYSA-N 452.312 3.522 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)CC1 67217789 KAURDSDBMCOYRN-UHFFFAOYSA-N 489.594 3.789 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)c1 67322971 MIOGLSVVQOOPJM-UHFFFAOYSA-N 470.327 3.751 0 40 JHAB O=C(CN1N=C(C(=O)Nc2ccccc2)CCC1=O)Nc1ccc(OCc2ccccc2)cc1 67336676 MSIRDBGVIQGTHT-UHFFFAOYSA-N 456.502 3.821 0 40 JHAB O=C(c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1 100164580 ZBHAIKKYDRXZFB-FGZHOGPDSA-N 451.954 3.982 0 40 JHAB 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]1c1cccnc1 100922715 FLRWDHRYZCZMLF-UDCICVEGSA-N 479.558 3.648 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 113936826 UYLIKHNPMJZMDP-UHFFFAOYSA-N 472.538 3.745 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 169678295 WAIVVPIJQYNADL-DTMQFJJTSA-N 494.569 3.959 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222923621 BWHJHHJGSSFCLM-XMMPIXPASA-N 493.629 3.744 0 40 JHAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223074177 UJEWWPZOCMWCCB-SANMLTNESA-N 460.574 3.858 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223086883 PFUBIXVWCRTCFU-SFHVURJKSA-N 456.583 3.977 0 40 JHAB Cc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 223370511 HELSXZQEYRMEIQ-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223709700 UHDWGICNNIEOMC-VXKWHMMOSA-N 465.531 3.664 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224063512 HHDAKJTVWQKMFZ-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)cc1NC(=O)C(C)C 224453848 YXZQDSDQRWJTBN-UHFFFAOYSA-N 458.609 3.976 0 40 JHAB COc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c(OC)cc1Cl 224458239 VOGDJVIKYDRZBE-UHFFFAOYSA-N 468.944 3.570 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3=CCCCC3)Oc3cc(C)ccc32)cc1 224518557 QBPSUXQADCAWGR-QHCPKHFHSA-N 456.564 3.577 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224815065 MSWJOTWWVRVYQU-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB COc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224846740 JOJXITOAQXZHOO-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1I 224869874 XNAKAOCNSCRYQZ-UHFFFAOYSA-N 473.210 3.999 0 40 JHAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O 225422947 DRRVPZQYDMZXOZ-FCHUYYIVSA-N 485.635 3.594 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(CC(=O)Nc4ccccc4C(=O)O)[C@H]3C[C@@H]21 257269008 MOEFHCIOUQJXJU-SODVOOIJSA-N 466.534 3.811 0 40 JHAB Cc1cc(Nc2cccc([C@H]3CN(C(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)CCO3)n2)[nH]n1 257318115 VMPBVXVXHFHXJE-RBUKOAKNSA-N 470.574 3.546 0 40 JHAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)C3(c4ccccc4F)CCOCC3)CC[C@H]21 257321520 WBZZFJMNHIXDJF-TZBSWOFLSA-N 468.544 3.876 0 40 JHAB NC(=O)C[C@H]1CN(C(=O)c2cc(F)cc(F)c2)CC[C@@H]1Oc1cccc(Br)c1 257332908 XZHKIIYEMSSXKA-UGSOOPFHSA-N 453.283 3.512 0 40 JHAB Cc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)nc(N2CCOCC2)n1 257333394 YBIUTVXVTXJGBF-JOCHJYFZSA-N 465.529 3.707 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1Cl 260760908 CELANCUJTAXYQD-GFCCVEGCSA-N 466.972 3.660 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 260828787 DDRHRMZTFVMTOS-OAHLLOKOSA-N 482.986 3.543 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261031542 XGQQASREAVSEHO-OALUTQOASA-N 494.057 3.746 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)cc1 408615635 BOISYBYAPSNTCW-UHFFFAOYSA-N 467.547 3.878 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cccc(NC(C)=O)c1 408623503 RQDDEHIAAIUSDN-UHFFFAOYSA-N 495.601 3.834 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 408636308 NWSLDUKDZYQHQL-UHFFFAOYSA-N 455.502 3.592 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)CC1=O 408654005 FXJPNIWILZJALU-NLEAXPPASA-N 476.529 3.579 0 40 JHAB O=C(NN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)c1ccccc1 408655778 LPVOEZQYQLPBCV-JSZXIJHASA-N 463.320 3.925 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408665145 OJUGQDLBEJQDOO-CVURWPNZSA-N 478.932 3.834 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408670447 SKDKZLNYQUFUPL-HSRATRFUSA-N 488.540 3.579 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3OC)cc2)c(OC)c1 408695683 SZOIWFFUTAZWAP-INIZCTEOSA-N 486.546 3.919 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)C1 408701529 ZHYWWFBBTJIUKP-LJQANCHMSA-N 473.595 3.816 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1 408870496 FQBAHBWLZHDTOG-MTGKDYNDSA-N 498.402 3.582 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 409071052 ODGRUFJUNZCVFJ-OCZZZQCFSA-O 478.956 3.763 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Br)cc1 409135781 RASFPTTXMFPTSF-GFCCVEGCSA-N 451.704 3.637 0 40 JHAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 409364549 YKXWMCANCLTGDH-RIYZIHGNSA-N 450.394 3.566 0 40 JHAB CCCCCNC(=O)C1CCN(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)CC1 514327209 ULTQRRYTIPKMQG-VWLOTQADSA-N 459.631 3.680 0 40 JHAB CC(C)CN(CC(=O)O)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCCCCN 585267778 QZHBJFKVFNZAMY-UHFFFAOYSA-N 495.668 3.790 0 40 JHAB COc1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)c(OC)c1OC 2206034 ZEOBTOVCJWGVGQ-UVTDQMKNSA-N 465.243 3.662 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2 2654694 PQMHJCRDUDDSPI-UHFFFAOYSA-N 468.560 3.709 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S 3387571 ITEZZKRMAZPRCM-KRWDZBQOSA-N 461.588 3.989 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3430907 DRIMNVWMVLZLHJ-HXUWFJFHSA-N 464.543 3.614 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc2nc(COC(=O)c3ccc(C=O)cc3)[nH]c2c1 6181557 ZVNVDOQJBQKOMA-UHFFFAOYSA-N 465.487 3.542 0 40 JHAB COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2cc1OC 8586290 CLUIEZZJGGDIBJ-XMMPIXPASA-N 492.555 3.685 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1c(-c2ccccc2)nc2sccn12 8709610 RGRZYIJJIGVECJ-IBGZPJMESA-N 469.636 3.868 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 8745497 QLAFEZJEQUTJTA-RLWLMLJZSA-N 474.492 3.872 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 8855894 RCXRCLJSTMGUSR-UHFFFAOYSA-N 497.617 3.904 0 40 JHAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8877299 MITKRCKTPAUKTJ-QUCCMNQESA-N 468.509 3.646 0 40 JHAB biogenic COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)NC4CCCCCCC4)C3=O)CCOCC2)cc1 8990233 KXQCCNMTRHZKEE-QHCPKHFHSA-N 485.625 3.673 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2ccccc2F)CC1 9062699 QZXMZEYRZITIOR-UHFFFAOYSA-N 489.613 3.860 0 40 JHAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1nc(C)nc2sc(C)c(C)c12 9254874 SFKIRXWYQQNXTQ-UHFFFAOYSA-N 453.593 3.994 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)COc3ccc(C)cc3OC)c2)cc1 9506774 DDEQDBPTWZHQII-UHFFFAOYSA-N 486.546 3.839 0 40 JHAB O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9609936 GZTQLOMXVKOAPZ-XNWCZRBMSA-N 476.957 3.734 0 40 JHAB CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 9692320 ZMBJSXXUJSGJRD-MRXNPFEDSA-N 464.397 3.553 0 40 JHAB CCCn1c(CSc2nnc(-c3ccncc3)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9712023 IYLFEVVKIMKGEJ-UHFFFAOYSA-N 497.650 3.977 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CC[C@H]2CCCC[C@H]2C1 9753095 IXOQDBHQABSXFY-MJGOQNOKSA-N 456.564 3.911 0 40 JHAB Cc1cccc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc(=O)n12 9863326 MVSLWTKSPFOLCT-LJQANCHMSA-N 451.527 3.872 0 40 JHAB CCOc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973725 KRVPSUJHPIKJAN-YADHBBJMSA-N 477.469 3.560 0 40 JHAB O=C(c1cccnc1Sc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9986621 RNBPVRHEYRYNBW-UHFFFAOYSA-N 453.589 3.521 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)CCCC3 12390309 GHKKRIVJRUZFQB-UHFFFAOYSA-N 486.557 3.694 0 40 JHAB CCc1cccc2c(C3=NN=C(Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)SC3)c[nH]c12 12515719 YUJHRFTTWRHUAF-UHFFFAOYSA-N 483.619 3.670 0 40 JHAB CCCCCCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2NC(=O)c2ccccc2)cc1 12628774 ICQAHRUYEYXGNC-NRFANRHFSA-N 482.606 3.747 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)ccc1Cl 12746282 QAQYPNGPLAPWJV-SFHVURJKSA-N 464.971 3.729 0 40 JHAB CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)N(C)C)cc1 12756873 KSBCCPSLYZBDQG-XMMPIXPASA-N 471.667 3.686 0 40 JHAB COc1cc(C(=O)NCC(=O)Nc2nc3c(ccc4ccccc43)s2)cc(OC)c1OC 12793691 KKNIPTRGUUNCPK-UHFFFAOYSA-N 451.504 3.844 0 40 JHAB C[C@H](SCc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 12795658 FXTFKMYLKZSRAU-LBPRGKRZSA-N 456.973 3.549 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2cc3ccccc3oc2=O)c1 12799807 XZEMVVYAJJWYRR-UHFFFAOYSA-N 458.536 3.863 0 40 JHAB O=C1c2ccccc2C(=O)N1CCCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 12877589 NSXXNUYZENIISC-UHFFFAOYSA-N 464.909 3.957 0 40 JHAB Cn1c([C@@H]2COc3ccccc3O2)nn(CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1=S 12884223 LHKNWDADNAWQQP-UTKZUKDTSA-N 465.579 3.772 0 40 JHAB COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)cc1 12889303 PMEFJTSQPCWXKQ-VRUMLPLGSA-N 495.645 3.891 0 40 JHAB biogenic Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccncc4)CC3)cc12 12981963 DJNXQUVYTFFXOB-UHFFFAOYSA-N 463.538 3.587 0 40 JHAB CCN(CC)C(=O)CN1CCCN(c2nc(CN3CCC(C)CC3)nc3sc(C)c(C)c23)CC1 13013160 PQLAEYDVLHFWCK-UHFFFAOYSA-N 486.730 3.921 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(F)cc1 13502480 ADVJLBYMFXLKSE-XMMPIXPASA-N 463.513 3.850 0 40 JHAB NC1=NC(SCC(=O)Nc2ccc(Br)cc2)=N[C@@H](c2c[nH]c3ccccc23)N1 13579110 LAUAFUGYLFGLEL-KRWDZBQOSA-N 457.357 3.575 0 40 JHAB COc1cc(C(C)=O)ccc1OCCOCCN1CCN(c2nsc3ccccc23)CC1 13689969 CCNYHLOLXXPCGG-UHFFFAOYSA-N 455.580 3.725 0 40 JHAB CCOc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4C(=O)O)[C@H]3C2=O)c1 13811226 MXEXZYNIEJUBQB-VJBWXMMDSA-N 458.470 3.835 0 40 JHAB Cc1cc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)nc(C(C)C)n1 14183346 BGVNQQOMIODRMG-UHFFFAOYSA-N 493.633 3.872 0 40 JHAB COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(C)cc3C)C2=O)cc1 15230978 LQMJXDWLRPTFDX-PXLXIMEGSA-N 499.523 3.996 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccco4)[C@@H]3C2=O)cc1 15989508 LSWGBEIVAZYFEB-KEZOAJOQSA-N 482.492 3.855 0 40 JHAB CC(C)n1cc(C(=O)N2CCN(C(=O)CC3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839040 SHPVKRJIDUONLB-UHFFFAOYSA-N 475.593 3.584 0 40 JHAB CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 18831397 SHQVDRLPNXLVOY-UHFFFAOYSA-N 463.408 3.738 0 40 JHAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 19962179 SKPJWAHIROYEEW-NRFANRHFSA-N 454.486 3.924 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 20020760 YGXUZXXXJHHWKR-SFHVURJKSA-N 466.559 3.703 0 40 JHAB COc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(OC)cc45)C3)sc2c1 20259444 PEKDCXZPMQDTRA-HNNXBMFYSA-N 464.547 3.825 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1I 22534416 IHVPWANNFJKDAO-UHFFFAOYSA-N 451.713 3.774 0 40 JHAB CCn1ncc(-c2ccnc3cc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)nn23)c1C 22572987 VVKPTWYLVBCXQF-UHFFFAOYSA-N 463.973 3.533 0 40 JHAB O=C1C[C@H](N2CCN(CCOc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 22807749 AYOIPZYPPGWZFV-FQEVSTJZSA-N 497.901 3.567 0 40 JHAB CCOc1cc(Br)c(CC(=O)NCc2ccccc2CN2CCOCC2)cc1OCC 24379764 WEJFJZKOHGZDFJ-UHFFFAOYSA-N 491.426 3.938 0 40 JHAB COc1ccc(N(C[C@H](O)COc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 30531229 PMBIEWIGZIGHOU-QFIPXVFZSA-N 484.574 3.597 0 40 JHAB O=C(/C=C/c1ccc(Br)cc1)NCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1 32809970 WVLDZODPDOZKLT-FPYGCLRLSA-N 483.332 3.815 0 40 JHAB O=C(NCc1coc(-c2cccs2)n1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 32863792 LNFYGZCUSJDRRT-MRXNPFEDSA-N 451.957 3.526 0 40 JHAB C[C@@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)N(c1nccs1)C1CCCCC1 32869140 LUBNFMUALIBMRB-MRXNPFEDSA-N 469.563 3.817 0 40 JHAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCCCO3)nnc1-c1ccc2c(c1)CCCC2 33087562 ZYUBXULAEXIUFV-UHFFFAOYSA-N 464.591 3.931 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccc(F)cc1F 34743886 VELBMDJUSSBOMG-SDQBBNPISA-N 490.225 3.837 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)C1 35823964 JDUSWMFZMSAGGP-KBAYOESNSA-N 450.461 3.959 0 40 JHAB O=c1c2ccccc2n(Cc2nc(-c3ccccc3Br)no2)c(=O)n1Cc1ccco1 38486489 LWVCABITRCCVMR-UHFFFAOYSA-N 479.290 3.665 0 40 JHAB COc1ccc(CCNC(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)cc1OC 38487953 OUWRPMKCNHTCTJ-UHFFFAOYSA-N 463.925 3.972 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCN(CC2CCCCC2)CC1 40157551 RTSBMPDHKIOYTH-QHCPKHFHSA-N 481.728 3.510 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)N2CCc3[nH]cnc3[C@H]2c2cc(OC)cc(OC)c2)c1 40312497 GAUQUKOLIPYLCC-JOCHJYFZSA-N 450.495 3.702 0 40 JHAB biogenic COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318409 QUUALNLSZASTJC-HSZRJFAPSA-N 468.985 3.560 0 40 JHAB COc1ccc(C(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2C)c(OC)c1O 57291891 OBZPHVSYZFTQNC-UHFFFAOYSA-N 455.492 3.935 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(CC)nnc4s3)c2)c1 57316325 AUQSVXYRMLRQCS-UHFFFAOYSA-N 452.565 3.941 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1 57472821 DCKAXJRDWOMQOI-UHFFFAOYSA-N 463.921 3.902 0 40 JHAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57607552 LVZGYYRTZGABEP-QHCPKHFHSA-N 488.592 3.521 0 40 JHAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 59816967 QNZSDMHJPLMWHR-TYNCELHUSA-N 479.459 3.500 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64986015 QMOSCVFBESDFOH-XMMPIXPASA-N 450.560 3.885 0 40 JHAB C[C@@H](NC(=O)CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)c1ccccc1 67317657 WROVPPSKPLITLE-MRXNPFEDSA-N 462.472 3.536 0 40 JHAB Cc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1CC(=O)Nc1ccc(Br)cc1 67322622 IRMWHWNKNKEXFL-UHFFFAOYSA-N 450.243 3.518 0 40 JHAB COCc1cc(C)nc2sc(C3=NO[C@@H](Cc4cc(OC)c5c(c4OC)OCO5)C3)c(N)c12 78546934 XLEPUAOZYHBXLH-AWEZNQCLSA-N 471.535 3.815 0 40 JHAB COc1cccc(CC(=O)N2CC[C@@]3(C2)c2ccccc2S(=O)(=O)N3Cc2ccc(F)cc2)c1 96143164 NSGJIGNWLUCVJU-AREMUKBSSA-N 480.561 3.709 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 100399084 QFRZTGLMRZCAIU-QCMQBXKTSA-N 496.563 3.819 0 40 JHAB O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccc(Cl)cc1 100664176 FDJGPBBZRXGNHB-MEUYUBFUSA-N 461.901 3.937 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102762535 DNXXZHCPMYZUJT-PQNGQFLHSA-N 460.486 3.764 0 40 JHAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 208174564 PJCORWSIALCXOS-JKSUJKDBSA-N 480.948 3.512 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218214462 DIXWDGPGIYLHIY-MSOLQXFVSA-N 481.364 3.501 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222923843 IVSAGPCXEQJXFT-VWLOTQADSA-N 493.629 3.744 0 40 JHAB CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 222999181 FVPMCDVLMFBTOM-QHCPKHFHSA-N 495.557 3.528 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1 223123031 HBHQMUXTSVDNQM-OAHLLOKOSA-N 454.976 3.781 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223293592 UNHYYGRPFRIHGM-JOCHJYFZSA-N 491.629 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccc(C)c(Cl)c1 224148695 YGVRMRALVPUATE-UHFFFAOYSA-N 481.014 3.886 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224700303 FTLFLPRISGROKM-XMMPIXPASA-N 473.639 3.542 0 40 JHAB COc1cc(C)c(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C 225754596 ZPQXZZMPHCNXHD-UHFFFAOYSA-N 452.330 3.603 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cccc(C(F)(F)F)c2O3)cc1OC 225827674 WIIPPBXUDNICHO-UHFFFAOYSA-N 485.480 3.911 0 40 JHAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)cc2)C1)N1CCOCC1 257229441 FYDJVEJFAJZBLP-RUZDIDTESA-N 458.505 3.515 0 40 JHAB Cc1cc(C)nc(NCCC(=O)N2CCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)n1 257250824 JODMKNKFOQGGHJ-OAQYLSRUSA-N 477.544 3.749 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 261031579 XIGWZHRAKWHJCU-RTWAWAEBSA-N 487.666 3.655 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 261084510 RXBRBFMYOWNUCZ-SJORKVTESA-N 498.020 3.577 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408547305 IGCDINCBOJCFIH-CYBMUJFWSA-N 472.394 3.926 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1C 408621272 OXZBZNJYOYPURT-GOSISDBHSA-N 483.556 3.826 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)c1 408648247 WKEGYUGQABZARI-UHFFFAOYSA-N 479.327 3.675 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1 408655946 DRKROMPMQCUPKT-HVETUWLQSA-N 492.528 3.584 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1 408659973 KKFHUTZVVMTVKM-OAQYLSRUSA-N 462.889 3.729 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 409078673 IXJMFOBGDGPOQN-UHFFFAOYSA-N 451.548 3.783 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)OC 409156838 SVITVCCSUCLSSD-UDWIEESQSA-N 484.530 3.621 0 40 JHAB COc1cc2c(cc1OC)[C@@H](NC(=O)CN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]13)CC2 604419225 PXQNVBYZLBRISQ-HFZDXXHNSA-N 483.524 3.622 0 40 JHAB biogenic CCOc1cccc2c1OCCOCCN(C(=O)Cc1ccc(OC)c(C)c1)C[C@@H]1CCCN1C2 643567656 OFNZAUONTHTFAL-DEOSSOPVSA-N 482.621 3.847 0 40 JHAB COc1cc2cc(CN(CCN(C)C)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC 896103 YIPSHIPVKDWMIQ-UHFFFAOYSA-N 454.596 3.614 0 40 JHAB CCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(F)cc3)C=C2C(=O)OC)cc1OC 1459549 LBMFERWQIVBWDC-UHFFFAOYSA-N 455.482 3.946 0 40 JHAB CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)N4CCOCC4)n12)CCCC3 2404792 VRRWGQICJBNAHN-UHFFFAOYSA-N 463.654 3.669 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(C)cc4)c3n2)s1 2717937 ZBULQKKPKDFRRK-UHFFFAOYSA-N 459.582 3.524 0 40 JHAB CCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 6878512 OVOWWIXNFOPAIC-UHFFFAOYSA-N 458.609 3.587 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1C(=O)NC3(CCCCCC3)C1=O)CC2 8965796 WKPCARGOSHAZJG-RUZDIDTESA-N 491.588 3.823 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 9206822 XVHVVOPXDTWZHP-AWEZNQCLSA-N 468.579 3.819 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OCC 9257239 QSHPSXYLBWAPMM-UHFFFAOYSA-N 465.550 3.802 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2C)c(OC)c1 9263510 FTCXHBFIGKHKDA-UHFFFAOYSA-N 454.508 3.985 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1C 9283400 IJPNOWGTUWSTAK-UHFFFAOYSA-N 464.971 3.927 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)CC2)c(F)c1 9338573 SCTKOWJCEXIBIE-UHFFFAOYSA-N 490.560 3.816 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 9356493 RDSVKAMDEVEOMC-UHFFFAOYSA-N 454.504 3.585 0 40 JHAB CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 9405054 NQPGVZSMLKHKNT-UHFFFAOYSA-N 476.580 3.640 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)c2cc(C)n(Cc3cccs3)c2C)C1=O 9478105 OWRCTYHCIDZIAK-RUZDIDTESA-N 465.575 3.959 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc21 9511809 PAVHHSKZCNDEGV-KRWDZBQOSA-N 465.579 3.600 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9620144 XQOIEKOEERYXNR-UHFFFAOYSA-N 480.586 3.628 0 40 JHAB COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1NS(=O)(=O)c1ccc(F)cc1 9631583 SFPAMFRSWTXZRJ-SFHVURJKSA-N 497.548 3.622 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1N)c1ccccc1 9669506 XDJXHMBNJRNXIA-HNNXBMFYSA-N 478.603 3.942 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9712433 DQVBHSULIYRLKN-UHFFFAOYSA-N 477.586 3.523 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)sc2c1CCCC2 9877222 JJQWKMNDYIYLFM-UHFFFAOYSA-N 453.593 3.915 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc(Cn2cccn2)cc1 9882176 QOHFBBSENLTIAW-UHFFFAOYSA-N 450.358 3.571 0 40 JHAB Cc1nc2cc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ccc2n1-c1ccccc1 9950882 BGQAWTOBVTVESY-UHFFFAOYSA-N 476.558 3.607 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 9963650 CDWSTACKRNUAOD-SFHVURJKSA-N 493.416 3.740 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)cc1 9971101 KGZJZUHALMMSKP-UHFFFAOYSA-N 469.519 3.715 0 40 JHAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 10131035 CBIAHUYKCQMFFO-GOTSBHOMSA-N 491.496 3.786 0 40 JHAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 10244796 GZAUXQXDZQAKTJ-LPHOPBHVSA-N 455.605 3.870 0 40 JHAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N3CCN(c4ccccn4)CC3)c2Cl)cc1 11179530 OVDCJYCQHYCCIH-ZHACJKMWSA-N 493.995 3.502 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)cc1 11758558 GEQLRRWEBGWLRU-UHFFFAOYSA-N 467.942 3.612 0 40 JHAB C[C@@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1sccc1C(N)=O 12525521 OQKYUEBJTQNKHS-SNVBAGLBSA-N 451.371 3.915 0 40 JHAB NC(=O)[C@@H]1CN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc2O1 12596490 MNEQAUDEMKEVAF-NRFANRHFSA-N 498.461 3.649 0 40 JHAB C[C@@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12607054 HDWHSZSLWGXDJJ-GFCCVEGCSA-N 491.664 3.522 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)N3C[C@H](C)O[C@H](C)C3)CCC(=O)N2c2ccc(OC)cc2)cc1 12779825 XHXPOLXIEXISNG-IUPPTMKVSA-N 452.551 3.824 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)ccc1OC 12977446 LWICMIPZHZNGPT-HXUWFJFHSA-N 476.595 3.720 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 13023410 ZCNSVASNHLMTMN-UHFFFAOYSA-N 494.613 3.800 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13115831 LLFGQITXVHXYOZ-SFHVURJKSA-N 486.594 3.732 0 40 JHAB Cc1ccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 13164034 GSFKYUJTZPOVRS-IBGZPJMESA-N 476.620 3.539 0 40 JHAB C[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13647391 TUHUPYLMGYRWES-IRXDYDNUSA-N 460.596 3.787 0 40 JHAB Cc1nn(CC(=O)N(Cc2ccccc2)Cc2ccco2)c(C)c1S(=O)(=O)N1CCC(C)CC1 14095474 ANLXASNITZAMLO-UHFFFAOYSA-N 484.622 3.743 0 40 JHAB O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2ccc(F)c(F)c2)cs1 14244311 SOZAQECVDQKZJL-UHFFFAOYSA-N 454.502 3.679 0 40 JHAB Cc1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc(S(=O)(=O)N(C)C)c1C 14419773 BJGHYDCVHKFEPP-UHFFFAOYSA-N 484.618 3.793 0 40 JHAB COc1ccc(C(=O)Nc2nc(CN3CCCCC3)cs2)cc1S(=O)(=O)NC1CCCC1 14524379 XNASTTZNEXTLIL-UHFFFAOYSA-N 478.640 3.611 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(Br)cc2)ccc1OC 15621195 PXHYRQNASSFNGB-AWEZNQCLSA-N 469.401 3.979 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1C1CCCCC1 16020255 JBONLAHGEHZHAV-QUIZSENMSA-N 486.547 3.603 0 40 JHAB C[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)C[C@@H](C)O1 16046033 TVOQAFYYHGCGGG-HZPDHXFCSA-N 471.406 3.820 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 16051080 SDBRPMMTUMUTLK-UHFFFAOYSA-N 484.961 3.746 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccccc1OC(C)C 16682379 GUJNNERTZUBFLQ-FNGUVFISSA-N 468.600 3.647 0 40 JHAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 17671314 LGAVMLAREMRSOE-FQEVSTJZSA-N 474.652 3.585 0 40 JHAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cccc(NC(=O)c2cccs2)c1 18046953 LRENHRAOOZWXRH-OAQYLSRUSA-N 453.539 3.943 0 40 JHAB CCCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)N(CCCOC)c3nc4ccccc4n32)cc1 19818437 RTVCIDBKBURAIC-XZOQPEGZSA-N 465.550 3.977 0 40 JHAB CCc1nn2c(ncc3c(=O)n(-c4cc(C(=O)OC)cc(C(=O)OC)c4)ccc32)c1-c1ccccc1 19818849 KQQUZBNNLLRDIZ-UHFFFAOYSA-N 482.496 3.836 0 40 JHAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882087 AGVBICOGIXRKAX-JOCHJYFZSA-N 496.947 3.501 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 20012263 VJDACAQEZUIHQR-GOSISDBHSA-N 456.539 3.903 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(C2CCCCC2)[C@@H](C)C(=O)NC2CCCCC2)cc1 20097829 NAANEMUKIOBZBY-GEMQDWRSSA-N 489.682 3.681 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1cc(Cl)c(Cl)cc1Cl 20105435 CTNMDRZYABPCCV-UHFFFAOYSA-N 487.796 3.915 0 40 JHAB Cc1cc(I)ccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 20457035 OPIBZUBBPWQYAC-UHFFFAOYSA-N 464.712 3.877 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3cccs3)c2=O)=N1 20568951 MWBDTNUQQROTKV-QDUHJBTASA-N 457.580 3.935 0 40 JHAB O=C(c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1)N1CCN(c2ccccn2)CC1 20645579 GXTYOFICXMCLSV-UHFFFAOYSA-N 477.977 3.685 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)C[C@H]3Nc4ccccc4NC3=O)cc2)cc1 22564104 OTLQDZDWQUIHFL-JOCHJYFZSA-N 457.486 3.796 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 23956369 VPMJLYWOJBCNJK-UHFFFAOYSA-N 483.569 3.530 0 40 JHAB COc1cc(OC)c(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)cc1Cl 29760144 RRQWGNFZHIWIMY-HSZRJFAPSA-N 457.914 3.685 0 40 JHAB O=C(Cn1nc(-c2cccs2)oc1=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 30971613 IBTJBUNTWRTGCD-UHFFFAOYSA-N 455.517 3.631 0 40 JHAB CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(O)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772120 XXXMYHVZBRTHKQ-SONWIMMPSA-N 455.507 3.645 0 40 JHAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3cccc(F)c3)nnc12 33292036 CQXYMRVQHJDXTG-HNNXBMFYSA-N 453.543 3.780 0 40 JHAB CCCCc1ccc(NC(=O)CSc2cc(N3CCC(C(=O)NCC)CC3)ncn2)cc1 33312111 HWMUNGRGXWTNRY-UHFFFAOYSA-N 455.628 3.903 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NC(=O)NCc3ccco3)cccc2c1=O 33516848 DDCSLJCRYHYNAD-UHFFFAOYSA-N 460.442 3.544 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1cc2ccccc2cc1O 33603114 CHMQGVYACHQTCR-UFFVCSGVSA-N 462.483 3.740 0 40 JHAB O=C(CN1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1)Nc1ccccc1Cl 35351438 NRUVWSPVJLGIKW-UHFFFAOYSA-N 492.992 3.803 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 36419454 PLRFMTKKVFXDDU-UONOGXRCSA-N 494.926 3.964 0 40 JHAB Cn1c(CCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)nc2ccccc2c1=O 40051667 XVDJUOCAARHATK-UHFFFAOYSA-N 467.525 3.873 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3cccc(C)c3)CC2)c1C 40150424 JBLWNZGXZYLYRD-QGZVFWFLSA-N 469.538 3.785 0 40 JHAB CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(OC)c(OC)c(OC)c1 40485045 OLROURBUYLLBPF-NRFANRHFSA-N 465.510 3.630 0 40 JHAB Cc1cccc(C)c1OCC(=O)NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1 41077182 VRSALPVFMWDJCM-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB O=C(c1ccc(Cl)nc1Cl)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 48366823 XUUKRSRGZQCYMO-UHFFFAOYSA-N 468.284 3.554 0 40 JHAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21 67689520 QUZPPOQLGJRPPJ-UHFFFAOYSA-N 497.960 3.546 0 40 JHAB COC(=O)[C@H](CNC(=O)c1ccc(OC)cc1)Cc1ccc(OC(=O)c2ccc(OC)cc2)cc1 69417826 CWTSARFKIYCQFJ-NRFANRHFSA-N 477.513 3.685 0 40 JHAB Cc1c(F)cc(C(=O)NCC(F)(F)F)cc1NC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1 72071059 CAJAKWNKSGXEGG-UHFFFAOYSA-N 482.409 3.682 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c(C)c1 78732884 GOPBTGJBGTUFMB-HXUWFJFHSA-N 479.556 3.735 0 40 JHAB CCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 215726267 GIGIAXNOGXHBMC-VWLOTQADSA-N 463.578 3.912 0 40 JHAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 216458650 CKRQVKSTGBHVHX-NRFANRHFSA-N 484.574 3.665 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222404218 VMNKXFFDYTWDSD-QFIPXVFZSA-N 494.057 3.601 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 222588774 RKRZEXNBKLCHTF-CQSZACIVSA-N 453.377 3.985 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1CCN1CCOCC1 223132553 QZDKXYRHDYOXPT-PKTZIBPZSA-N 468.026 3.830 0 40 JHAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 223242939 VURZYARLMCOOPG-YADHBBJMSA-N 450.564 3.964 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223575597 NBHAWIVWCYUOSI-UHFFFAOYSA-N 454.548 3.984 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223675641 OJUMMZZWNGWAAB-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-n1cnnc1 223888205 VQZMFSXVZKRBGA-PKTZIBPZSA-N 458.595 3.646 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2C)c1 225251139 PXWGZBKOTWMMQL-HXUWFJFHSA-N 466.559 3.982 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC(C)(C)O2 225539268 INTMKQYOYUBDJU-IERDGZPVSA-N 476.570 3.654 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225542154 QNLXOCNZMKQLRK-SANMLTNESA-N 497.595 3.757 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2[C@H]3CCC[C@]3(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@]2(C)CCC3(C[C@H]12)OCCO3 257350752 ZXPXOMWDXZTQRM-DGOIIAQXSA-N 492.609 3.787 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260927895 HFWZXCHHHXTXBA-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260999944 RNVAPPCQLZOURB-GMAHTHKFSA-N 487.666 3.792 0 40 JHAB COc1ccc(-c2ccc3c(c2)S(=O)(=O)N(C)CC2(CCN(c4ccc(C)nn4)CC2)CO3)cc1 306130442 JGLFBGKDTFALPA-UHFFFAOYSA-N 494.617 3.760 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OC(C)C 408550336 GCGBEMWAHLYIEI-MHWRWJLKSA-N 483.384 3.904 0 40 JHAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)NC1CCCCC1 408674696 BIPROHMAKCLKJQ-UHFFFAOYSA-N 485.650 3.885 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1 408679947 XAXGPSGXPULOCC-UHFFFAOYSA-N 454.504 3.600 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1cccc(F)c1 409245993 CFWHUVQQGUUIMP-XDHOZWIPSA-N 465.462 3.990 0 40 JHAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 409341383 AIBOYSPKZDIGKU-UDWIEESQSA-N 468.531 3.940 0 40 JHAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 409360074 ORELWXWKCKERNA-UHFFFAOYSA-N 474.384 3.547 0 40 JHAB Cc1cnn(CCOc2cccc(CN3CCOC[C@@](O)(COc4ccc(Cl)cc4)C3)c2)c1 585281299 YQODFNKVUCAOLS-RUZDIDTESA-N 471.985 3.566 0 40 JHAB O=C(c1cccc(F)c1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574965 FZHHCKXMJNOMED-UHFFFAOYSA-N 454.542 3.746 0 40 JHAB C[C@@H]1CCCCN1C(=O)CN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643588194 DRPONPXAGYVOPF-JOCHJYFZSA-N 455.643 3.781 0 40 JHAB CCOC(=O)c1c(NC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 783537 XIJPMPPKVVQKHE-UHFFFAOYSA-N 471.000 3.764 0 40 JHAB CCn1c(=O)c2c3c(sc2n2c(SCC(=O)Nc4ccc(C(C)=O)cc4)nnc12)CCCC3 2323142 JJXCPQVJMRHDBX-UHFFFAOYSA-N 481.603 3.938 0 40 JHAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)c1 2723533 FSFYNCPNXCMNNE-UHFFFAOYSA-N 486.550 3.571 0 40 JHAB O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NC[C@H]1CCCO1 2961654 NWVKTMDHDKJSPD-CQSZACIVSA-N 455.561 3.640 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCC(=O)NC[C@@H](c2ccccc2)N(C)C)c2ccccc2)cc1 3457631 LEIARAFEQIUUQY-VWLOTQADSA-N 465.619 4.000 0 40 JHAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 3509538 JOKFTLLEHZBBGH-UHFFFAOYSA-N 461.470 3.801 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Br)cc1Br)C2=O 3595930 XECDRBDYBYXQPC-BTDLBPIBSA-N 473.165 3.651 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)n2)s1 8745311 GRGOILSCQIOEHR-ZDUSSCGKSA-N 470.576 3.650 0 40 JHAB CCCCCC(=O)NN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccccc1 9087964 PYKFNTFUOPPJSJ-FQEVSTJZSA-N 468.579 3.638 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1=O)N1CCOCC1 9090012 UBEUIGSDVCQSAA-HYARGMPZSA-N 461.543 3.585 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)Nc2ccc3c(c2)OCO3)c1 9125441 DEIFXCWJZHQGKU-UHFFFAOYSA-N 473.595 3.934 0 40 JHAB O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)N1 9311628 JRUIGGNTQZDKGW-ZSOIEALJSA-N 452.102 3.971 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCC(=O)NCCCn2nc(C)cc2C)c2ccccc2)cc1 9317652 RUTWYGPBIYDCCB-UHFFFAOYSA-N 454.596 3.600 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccc(F)cc3)scc12 9381706 PYSKGVVOYHPTMB-UHFFFAOYSA-N 481.505 3.953 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1cnn(-c2ccccc2)c1 9385873 ZTFAUOMJDPJZRL-UHFFFAOYSA-N 453.546 3.873 0 40 JHAB O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9404681 PSWPDDYEYZKDFY-UHFFFAOYSA-N 479.583 3.821 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)c1 9412636 JHOOULGYTRSICD-OAHLLOKOSA-N 456.524 3.561 0 40 JHAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 9413159 QOKORXBNVGAVNQ-UHFFFAOYSA-N 479.509 3.989 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc3sc4ccccc4n23)c1 9443980 KLHOFTJFEFJVFX-UHFFFAOYSA-N 482.012 3.579 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C(F)(F)F)c3)o2)n1 9518613 HUHUJEADYNAWEK-UHFFFAOYSA-N 457.459 3.514 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 9638249 MZCFQIJFSMLODZ-ZJSXRUAMSA-N 451.523 3.950 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9740858 RVKYYKQEMJFWJU-HXUWFJFHSA-N 469.968 3.744 0 40 JHAB COc1cccc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1 9831431 SKNCZAONSRLXAA-UHFFFAOYSA-N 471.492 3.812 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c2c[nH]c3ccccc23)cc1 9846778 TWQJOQVMMDKIIP-XFZFQEMNSA-N 488.588 3.925 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3)C2)cc1Cl 9974640 HOLFGGSYMIGFOI-OAHLLOKOSA-N 457.379 3.719 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NC(=O)NC(C)C)nnc2-c2cccc(OC)c2)cc1 9988971 SLYBVPGDXPMYSU-UHFFFAOYSA-N 469.567 3.668 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)c1nn(C)c(=O)c2ccccc12 10021629 INKVIHLAVDPMIL-UHFFFAOYSA-N 485.290 3.976 0 40 JHAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)n2)cc1 12111571 RYJUAWRPZBOKCH-UHFFFAOYSA-N 488.569 3.614 0 40 JHAB CCCCNc1ccccc1C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br 12522756 KGERORPBKMHRBN-UHFFFAOYSA-N 462.344 3.573 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(c3ccccn3)C3CCCCC3)c2)C[C@@H](C)O1 12547039 XBQHQGYMBMCAQG-KDURUIRLSA-N 457.596 3.859 0 40 JHAB Cc1ccc(NC(=S)NNC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)cc1 12589556 LHJBACBSBVIARP-UHFFFAOYSA-N 498.659 3.565 0 40 JHAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1 12710591 RAZBRJAULFATGS-OAQYLSRUSA-N 468.598 3.628 0 40 JHAB CCn1c(CCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 12730041 ZLZXTKJCJPYKSG-ZFGQVMFLSA-N 486.682 3.960 0 40 JHAB O=C(COc1ccc(F)cc1Cl)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12784475 KMUWOGHYZIABGG-UHFFFAOYSA-N 452.935 3.622 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc(S(C)(=O)=O)cc1)CC2 12796458 WGEMHVJMSPFRBR-JOCHJYFZSA-N 457.573 3.957 0 40 JHAB CCCn1c(CNc2cccc(I)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 12801735 ZOOHWCCBRBLFBR-UHFFFAOYSA-N 498.390 3.913 0 40 JHAB COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)NC4CCCCCCC4)C3=O)c2c1 12897778 KETAYQZYBHIXRK-QFIPXVFZSA-N 454.571 3.649 0 40 JHAB biogenic C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccc(I)cc1 12923605 CBRWLSVOTQQPRU-CQSZACIVSA-N 461.307 3.503 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2ncn(-c3ccccc3)n2)N2CCCCC2)cc1 12953596 QTWIWDNKWZFOBZ-JOCHJYFZSA-N 451.596 3.711 0 40 JHAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)cs2)cc1OC 13031754 GKIOEAQGPXWIKT-UHFFFAOYSA-N 487.647 3.865 0 40 JHAB CCCCN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13062724 ZZKHMOJLGDFKMP-UHFFFAOYSA-N 482.556 3.940 0 40 JHAB Cc1ccc(CN(C)C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)o1 13165183 NPVZZSZOMAGCCP-UHFFFAOYSA-N 490.607 3.563 0 40 JHAB Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 13503657 REOLRNXVNWHLLL-UHFFFAOYSA-N 458.562 3.809 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 13504653 QTWFJVLCLCAMMB-VWLOTQADSA-N 458.541 3.781 0 40 JHAB COc1cccc(NC(=O)Cn2c3ccc(OC)cc3c3nc4n(c(=O)c32)CCCS4)c1 13591845 MFSQYHWXERQDBM-UHFFFAOYSA-N 450.520 3.503 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cc(C)ccc2C)cc1 13647478 PFUDHCDBAFRWBC-UHFFFAOYSA-N 457.640 3.799 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 13685121 XVLFFFRUSDOBBJ-IBGZPJMESA-N 465.575 3.745 0 40 JHAB COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccs4)cc3C2=O)c(OC)c1 13856600 HELYBLPJEVGKLZ-UHFFFAOYSA-N 451.456 3.606 0 40 JHAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)s1 13949629 JQKMRKWNEIBZAV-UHFFFAOYSA-N 479.443 3.876 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 14084287 OVKXGQXAXLUTRK-UHFFFAOYSA-N 480.615 3.744 0 40 JHAB O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 14244111 HSUODVIKGIJREA-IBGZPJMESA-N 470.538 3.858 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1Cl 15019083 QAWBIKSBJYOFBP-ZDUSSCGKSA-N 487.969 3.695 0 40 JHAB COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)n2)cc1 17026495 MUIRDVVLQAVRBX-UHFFFAOYSA-N 467.595 3.665 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 18146899 FYHDOQAXUMTWDP-IYBDPMFKSA-N 478.014 3.684 0 40 JHAB CCCCn1nnnc1CSc1nc2ccc(Br)cc2c(=O)n1CC(C)C 19297970 LJILDBKTWBXAFB-UHFFFAOYSA-N 451.394 3.894 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 19937840 FDINFDOGQWZJQK-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(C)cc2C)cc1 20235040 MZUYFLGQHLCESE-UHFFFAOYSA-N 451.548 3.545 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(CC)S(C)(=O)=O)cc1 22252279 VDXDPOWIUROWPV-UHFFFAOYSA-N 478.567 3.699 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1Cl 22269754 AAEKKLGTWGPPRX-HXUWFJFHSA-N 453.004 3.791 0 40 JHAB O[C@H](COc1ccc2ccccc2c1)CN1CCN(C[C@H](O)COc2cccc3ccccc23)CC1 22289092 VPQSSVNMVITGTF-SVBPBHIXSA-N 486.612 3.790 0 40 JHAB CCc1ccc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1 22741095 VWOFPUQJXDGZAJ-UHFFFAOYSA-N 483.634 3.971 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N(C)C)c2)cc1 22759652 FQLGIIXXDMWOQX-OAQYLSRUSA-N 473.620 3.615 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 22851285 CGWLVJBPECQQKB-XMMPIXPASA-N 459.546 3.717 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CCC(=O)Nc3ccc(Br)cc3F)CC2)c1C 22930832 GJLHFZJIXSYQFB-UHFFFAOYSA-N 491.405 3.790 0 40 JHAB CC(C)n1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108690 NXDXEUVJCRWLNT-UHFFFAOYSA-N 455.562 3.678 0 40 JHAB COc1cc(OC)c(OC)cc1CNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 23323841 VUGRBPWLMTWUIJ-JUZOYQPNSA-N 456.583 3.536 0 40 JHAB COc1cc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccccc2)cc(OC)c1OC 27017658 JGNQXPUCTXFFEN-HXUWFJFHSA-N 475.501 3.709 0 40 JHAB C[C@@H](c1nnc(SCC(=O)N[C@H]2CCOc3ccccc32)n1-c1ccc(F)cc1)N(C)C 27441787 CKPKXXLRZATXBS-KXBFYZLASA-N 455.559 3.761 0 40 JHAB CCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c(OC)c(OC)c1 28048232 DMNYEFSDIUOTCH-MRXNPFEDSA-N 451.321 3.690 0 40 JHAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640370 NISBKMPLIDVPTG-PMACEKPBSA-N 492.022 3.565 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)C2=O)o1 33700478 NRRBUGNQBOPETP-WQRHYEAKSA-N 477.429 3.646 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 34866199 RIBYTXDUTZVUTG-UHFFFAOYSA-N 475.920 3.612 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)o2)c(C)c1 35377453 XCXCAWOXOVVHHW-WQRHYEAKSA-N 464.430 3.514 0 40 JHAB CCCOc1c(C(N)=O)cn(C)c1-c1nc2cc(NC(=O)c3ccc(OC)cc3)ccc2n1C 36369944 HTNZRLRFQQJONS-UHFFFAOYSA-N 461.522 3.727 0 40 JHAB biogenic CCS(=O)(=O)Nc1ccc(NC(=O)N(C)Cc2ccc(Br)cc2)cc1OC 40158656 XMXIIAGZYRONGN-UHFFFAOYSA-N 456.362 3.883 0 40 JHAB CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(OC)c(OC)c(OC)c1 40485042 OLROURBUYLLBPF-OAQYLSRUSA-N 465.510 3.630 0 40 JHAB Cc1cc(OCC(=O)Nc2cc(-c3ccccc3)nn2[C@@H]2CCS(=O)(=O)C2)ccc1Cl 41024987 PVPLQCAMIAMMSZ-QGZVFWFLSA-N 459.955 3.889 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl 44838778 PHLXMGFSSSSGPN-UHFFFAOYSA-N 495.406 3.596 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2ccccc2)cc1OC 44848037 XLRKLJHXAQZJKT-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 44899669 UNXUZVGVEVOLQR-DEOSSOPVSA-N 466.559 3.619 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)Nc3ccc(NC(C)=O)cc3)c2)c2c(c1=O)CCCC2 46027586 BLJGALBHVFWPKA-UHFFFAOYSA-N 480.590 3.877 0 40 JHAB CC(=O)Nc1ccc(F)c(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Br)cc2)c1 58305072 MNZLIZKLQITCSQ-UHFFFAOYSA-N 457.321 3.738 0 40 JHAB COc1cn(CC(=O)N[C@H](C)CCc2ccccc2)c(CN2CCc3ccccc3C2)cc1=O 95474862 RGJIGOKSWDCYHE-OAQYLSRUSA-N 459.590 3.553 0 40 JHAB CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 96113662 WZRGFZBZIASXGQ-PBPZHQAMSA-N 498.576 3.774 0 40 JHAB biogenic CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222520496 QZYRRUCMXLMUBN-LJQANCHMSA-N 494.057 3.666 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222879451 XQXYNUNSVHEHOI-IBGZPJMESA-N 491.629 3.541 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 223029362 FZZWYXMAOUGBIV-INIZCTEOSA-N 475.383 3.706 0 40 JHAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1 223478904 GILQWNATAAQXBZ-UHFFFAOYSA-N 458.967 3.868 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 223541726 NAFDLOTZYOAZME-YRNVUSSQSA-N 469.651 3.707 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 223706821 ADNJGRSECOSETN-HSZRJFAPSA-N 456.583 3.847 0 40 JHAB CCCc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 223876442 ZTDFTJHKLNZCAB-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB COc1ccc(OCc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2OC)cc1 224270156 HJAUZAJZHCEXCE-UHFFFAOYSA-N 490.556 3.970 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224796448 VHDHZDFKXZEREA-QFIPXVFZSA-N 494.057 3.805 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c(C)c1 224808610 GWTDTYCBOFBTLG-UHFFFAOYSA-N 456.967 3.837 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3c(F)cccc3F)S(C)(=O)=O)cc2)c1 224888675 DYSLILSPZJNGMA-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(Cl)cc2)cc1OC 225114352 MRPDWJBMTQNZJW-HKWRFOASSA-N 470.909 3.916 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225145768 JEYZJOYUDIOOBT-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225520025 HKBPNGSEHNZTNR-LJQANCHMSA-N 457.596 3.564 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)n1 229763985 QOQCHVKVMJNXND-VJGPPREKSA-N 471.590 3.951 0 40 JHAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4nccn5cccc45)C3)c2)n1 257324686 WPSCHBNHRZFVNH-HXUWFJFHSA-N 456.550 3.816 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(Br)cc1 408561751 KWVPWVNCUQFYRG-UHFFFAOYSA-N 467.385 3.950 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408595903 VZJNHLZQYQCJHO-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 408645602 UZRAWWFMCGURMQ-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)CC1=O 408651430 CJLZWICOGSEMSU-RONBOSOKSA-N 488.540 3.579 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1C 408920412 GSQQSEKAEQMCGW-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)C[C@@H]1Oc2ccccc2NC1=O 408969907 WTNPUAHBOLQPOR-FQEVSTJZSA-N 498.333 3.795 0 40 JHAB COc1ccc2ccccc2c1-c1c2c(nc3c1c(=O)n(C)c(=O)n3C)-c1ccccc1[C@@H]2O 408986940 PZQRPJSSJHCRKB-DEOSSOPVSA-N 451.482 3.523 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccc(F)cc3)CCO2)C1=O 643556927 PCIHOUQBCMUKHQ-MHZLTWQESA-N 468.569 3.620 0 40 JHAB COc1cccc(OC[C@H](O)CN(C)Cc2ccc(OCCN3CCC(C)CC3)c(OC)c2)c1 2037924074 QLANKMCBLWCBIM-HSZRJFAPSA-N 472.626 3.686 0 40 JHAB COc1ccccc1C(=O)N1[C@@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N[C@H]2CCCC[C@H]21 2346107 DJDDTYQCCFQBQZ-TYPHKJRUSA-N 469.969 3.938 0 40 JHAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21 2407152 SZBFSQKEGCRPFL-UHFFFAOYSA-N 498.605 3.990 0 40 JHAB NC(=O)c1c(NC(=O)CCC(=O)OCCOc2ccc(Cl)cc2Cl)sc2c1CCC2 2654571 LLMFBMGVGBZYEX-UHFFFAOYSA-N 471.362 3.983 0 40 JHAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NCCCc1ccccc1 3294806 MPKHXLPLNMFQJB-UHFFFAOYSA-N 469.570 3.875 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cc(Cl)cc(Cl)c1 3349588 NQNUJSBJFFOUGJ-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1Cl 3378920 JQXFAOIGBHOVTQ-UHFFFAOYSA-N 456.923 3.536 0 40 JHAB CC(=O)Nc1cc(CCNC(=O)c2ccccc2)c(NC(C)=O)cc1CCNC(=O)c1ccccc1 3845573 RLXACBROHNTNIG-UHFFFAOYSA-N 486.572 3.548 0 40 JHAB biogenic COc1ccc2cc(CN(CCCN(C)C)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 6283089 MJMRTEGRRGUBDH-SFHVURJKSA-N 452.624 3.926 0 40 JHAB Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)[C@H]2C(=O)N3)c1C 8296879 GCHDDQYIRZASKX-UNMCSNQZSA-N 481.599 3.546 0 40 JHAB biogenic,in-vitro COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c(F)c1F 8832491 QFUYORADEYFZKP-UHFFFAOYSA-N 453.436 3.809 0 40 JHAB O=C(c1cccc(I)c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 8898583 GSGUQJYLESDDPF-UHFFFAOYSA-N 482.190 3.949 0 40 JHAB Cn1c(NCc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C 8926347 CLFBPAOZWLELHN-UHFFFAOYSA-N 488.773 3.510 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1cccc(C(F)(F)F)c1 9011496 KGPTWQHVEZEQKL-UHFFFAOYSA-N 472.375 3.890 0 40 JHAB Cc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCOCC1 9049031 IFANMIHCVSYBPI-JOCHJYFZSA-N 488.656 3.927 0 40 JHAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccco1 9095840 NLUQJSFGLOYQHM-LBPRGKRZSA-N 456.553 3.723 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 9126121 YZBDBQWNBVZZMV-NRFANRHFSA-N 484.647 3.679 0 40 JHAB CCN(C(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 9336913 RPLWMLZRCKTYNM-PKOBYXMFSA-N 469.559 3.571 0 40 JHAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cc(Br)c(O)c(OC)c1 9409071 KUSNLBSYMYJRDF-HXUWFJFHSA-N 488.338 3.841 0 40 JHAB COc1cc(OC)c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1Cl 9434053 JBUPEAXDKQBILE-UHFFFAOYSA-N 471.926 3.510 0 40 JHAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2)C(=O)NCCN1C(=O)CSC1=O 9451176 PFBWBGWNGQDJJH-HOTGVXAUSA-N 497.617 3.743 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1C 9585498 BSNISLSYRQHTCP-UHFFFAOYSA-N 496.541 3.734 0 40 JHAB CCOc1ccc(-c2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N(C)OC)c3)sc2C)cc1 9588805 HFYRJYQJGAMGTN-UHFFFAOYSA-N 491.591 3.960 0 40 JHAB Cc1c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C 9632900 QVXPKTVEHIHJBQ-VAWYXSNFSA-N 459.424 3.698 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1 9637444 MXZGDWWVSOSJGC-UHFFFAOYSA-N 477.030 3.519 0 40 JHAB CCN(CC)c1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)Nc1ccccc1OC 9662355 XZHOFVJPQCTQMG-UHFFFAOYSA-N 454.552 3.990 0 40 JHAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1ncnc2scc(-c3ccccc3)c12 9671950 JZFDKORILIUROP-LJQANCHMSA-N 460.584 3.889 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@@H](CC)c1ccccc1 9716295 VVZZWWXKMOMWJZ-FQEVSTJZSA-N 470.566 3.996 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C2=O)cc1 9742128 KYCWJWCGOGLQCH-SANMLTNESA-N 464.566 3.698 0 40 JHAB Nc1c(N(Cc2ccccc2)C(=O)Cc2c(F)cccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 9981075 HYHGHEJRNVNDKT-UHFFFAOYSA-N 492.938 3.736 0 40 JHAB COc1ccc2sc(N(Cc3ccccn3)C(=O)c3cccc(S(C)(=O)=O)c3)nc2c1 10187603 GBRKDICDWLFMOS-UHFFFAOYSA-N 453.545 3.950 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1C 10442753 BYBQQORKAMSZIZ-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 10445517 WUGYELHFQAITHF-CQSZACIVSA-N 468.959 3.627 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1S(=O)(=O)N1CCCCC1 10656454 LHGJMYPUGFXGPK-JOCHJYFZSA-N 470.570 3.562 0 40 JHAB Cc1ccc(NC(=O)CN(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 11338484 PTZISXVPOJVGTR-UHFFFAOYSA-N 487.604 3.811 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(=S)[nH]c2c1 12415908 UBSKMUVLQJKIOI-UHFFFAOYSA-N 494.617 3.592 0 40 JHAB CC1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(Cl)cc2)CC1 12533627 ATSPDDKGORSPGM-QFIPXVFZSA-N 459.999 3.969 0 40 JHAB O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCC(=O)c1ccc(Br)s1 12643993 RAFMAROUVQZFBB-UHFFFAOYSA-N 454.386 3.959 0 40 JHAB CC1CCN(Cc2nc(NC[C@H]([C@H]3CCOC3)N3CCOCC3)c3c4c(sc3n2)CCC4)CC1 12864345 JETZIUDLKNRJKB-PZJWPPBQSA-N 485.698 3.561 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1OCC 12973526 DJKXZOODBIXUMN-OAQYLSRUSA-N 456.539 3.753 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(SC)c3)CC2)cc1 13038029 GARRHRGNNOTOCS-GOSISDBHSA-N 461.653 3.867 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)sc(C(=O)NC)c1C 13058552 ZCHZRBWHLWCRQT-UHFFFAOYSA-N 459.612 3.961 0 40 JHAB CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)Nc2ccccc2C)CC1 13084773 YLCZKKODBSRSCD-VWLOTQADSA-N 458.562 3.572 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 13116095 YTOCCARRHURWAX-UHFFFAOYSA-N 453.524 3.833 0 40 JHAB COCCCNC(=S)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 13502651 OXSMNHNXYLAOOX-UHFFFAOYSA-N 456.637 3.777 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c1C 13507367 NQMHTOAQTQDCCJ-VWLOTQADSA-N 474.561 3.855 0 40 JHAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c12 13592638 GBZLMAPMUKDIJP-UHFFFAOYSA-N 450.535 3.904 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685081 CQYKXSSPBRGNLB-UHFFFAOYSA-N 478.014 3.908 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OCC 14095622 XKAVUNKUTGQBKQ-HNNXBMFYSA-N 454.976 3.635 0 40 JHAB Cc1ccc(NC(=O)CNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1 14360079 GMZNJOWQYAWDTB-UHFFFAOYSA-N 463.987 3.582 0 40 JHAB COc1ccc([C@H]2C(=O)N(c3ccc(OC)cc3OC)CC(=O)N2c2ccc(OC)cc2)cc1 15413024 WGPMYNGWVCIWGL-VWLOTQADSA-N 462.502 3.842 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)C2CCCCC2)cc1S(=O)(=O)N(C)C 15483823 HARLNSYASVJRHU-UHFFFAOYSA-N 477.602 3.858 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16033892 YTORPUMGLRVFHN-UAKAABGRSA-N 469.463 3.699 0 40 JHAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16700281 SIQXIWOPTWILHT-DLBLZJNESA-N 492.597 3.594 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 18835609 PKOUMAUGZBQILQ-HBMCJLEFSA-N 476.687 3.624 0 40 JHAB CCCOc1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)ccc1Br 19909465 VWYUJXPSXYXZSG-UHFFFAOYSA-N 469.401 3.757 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)c1 20045696 FDYZHHGTYWGPOS-UHFFFAOYSA-N 454.596 3.660 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C 20083666 DBFUEAOENCDULA-XMMPIXPASA-N 489.599 3.937 0 40 JHAB CN(C)c1ccc([C@H](CNC(=O)Cn2c(=O)n(C)c3ccccc32)c2c[nH]c3ccccc23)cc1 22144320 CEISLAWCUYLSNM-QFIPXVFZSA-N 467.573 3.836 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(C(=O)c5cccs5)CC4)c23)C1 23983316 LCMPJRLBIOIKDK-QGZVFWFLSA-N 497.690 3.672 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c(=O)oc2c1 24528406 DUWNJBQVBSAKFQ-UHFFFAOYSA-N 484.980 3.919 0 40 JHAB O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3Oc3ccccc3Cl)cc2)CCN1 24776526 KUKFNNCEKYPELE-UHFFFAOYSA-N 485.949 3.505 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1ncc(-c2ccc(Cl)cc2)o1 32671868 IZERXMVJDGBTKA-UHFFFAOYSA-N 476.938 3.681 0 40 JHAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@H](C)c1ccccc1Br 32879757 PEIGFORQHNDUEW-PEBXRYMYSA-N 456.340 3.625 0 40 JHAB C[C@H]1CN(C(=O)C2CCN(Cn3nc(-c4cccc(Cl)c4)oc3=S)CC2)C[C@@H](C)O1 32926833 KGIVVXWZEFXDBD-GASCZTMLSA-N 450.992 3.831 0 40 JHAB Cc1ccc(Sc2ccc(N3CCC[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C3)nn2)cc1 32974803 UBAAMGAUBFPJDR-OAQYLSRUSA-N 474.634 3.896 0 40 JHAB COc1ccccc1CCNC(=O)c1cc(-c2ccc(C)c(C)c2)n([C@@H]2CCS(=O)(=O)C2)n1 33325717 YNAULSOKLSZMTH-OAQYLSRUSA-N 467.591 3.508 0 40 JHAB CCN(CCc1ccncc1)C(=O)c1cc(-c2ccc(C)c(C)c2)n([C@H]2CCS(=O)(=O)C2)n1 33325720 GJPIDUKPGBJYBR-QFIPXVFZSA-N 466.607 3.626 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 33937157 ILUCWYDJYUVILF-VWNXMTODSA-N 492.580 3.839 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(SC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nnc12 36395677 ZRLLHJGSDQBFIM-KRWDZBQOSA-N 487.626 3.820 0 40 JHAB CCn1ncc2c(C(=O)N3CCC4(CC3)NC(=O)C3(CCCCC3)N4)cc(-c3cccs3)nc21 40153007 LKFVFGAOSVLQOY-UHFFFAOYSA-N 478.622 3.534 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 40930162 PPYCGMVOOFJLFQ-UHFFFAOYSA-N 459.594 3.729 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 57050732 FOBLEXJXRRFMMO-UHFFFAOYSA-N 452.530 3.861 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)c1OC 57428374 OQYGTHXQAQZPSS-UHFFFAOYSA-N 467.572 3.873 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 57491594 OGEGFBMFTNRNIV-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)c(N(Cc3ccc(F)cc3)C(C)=O)nc3ccccc32)cc1 64791424 RUVAPZBRAGSYMF-UHFFFAOYSA-N 486.503 3.930 0 40 JHAB COc1c([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)cc2c(c1OC)OCO2 66087935 BJBVXIPLVWUYNR-CYBMUJFWSA-N 454.410 3.535 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21 67318114 XOZPCHPULDBUBS-UHFFFAOYSA-N 481.468 3.539 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)c(C)c1 89614410 XXEKFNPFZKRPKK-UHFFFAOYSA-N 460.983 3.878 0 40 JHAB COCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(Br)ccc21 100872538 PXJUPXALOZQDSI-LNVKXUELSA-N 488.363 3.506 0 40 JHAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3CC[C@@H](c4ccccc4)C3)c2=O)CC1 101371326 FNNYHJIZLAXPCW-JOCHJYFZSA-N 475.589 3.666 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1)c1ccco1 101838890 RKUHZYSPTPWIKJ-QVNIBDNGSA-N 473.639 3.902 0 40 JHAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@H]3c3cccc(=O)n34)cc2)cc1 138096199 WIXPJLHKSJSYTB-YKSBVNFPSA-N 493.585 3.826 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 216250840 RHYGIVRCQKHZGQ-UHFFFAOYSA-N 472.998 3.939 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCNc1ccnc2cc(Cl)ccc12 222888278 KQUHJMNGHBNQMM-UHFFFAOYSA-N 487.025 3.834 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccccc1 223137943 DSCOUVSSNTYBOR-IZZNHLLZSA-N 475.662 3.853 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223169672 UHCJIADHEZSBIN-HSZRJFAPSA-N 487.666 3.955 0 40 JHAB O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223316225 HOWGZRQDAUABNA-VWLOTQADSA-N 466.965 3.988 0 40 JHAB Cc1ccccc1OCCNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 223870838 FTKKVTXINWTOIQ-UHFFFAOYSA-N 465.786 3.916 0 40 JHAB CCOc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1OCC 224774304 OVGOYCWQOMXOGO-HNNXBMFYSA-N 490.607 3.936 0 40 JHAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccccc1 224817156 XJSFPFGNFCQWKK-UHFFFAOYSA-N 482.558 3.565 0 40 JHAB COc1cc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c(OC)cc1Cl 224897191 AOIZSPYPOQISMR-UHFFFAOYSA-N 468.944 3.570 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)N3CCS/C3=C/c3csc(-c4cccnc4)n3)ccc21 225260674 XKNPQSQOEFNMFC-UDWIEESQSA-N 484.628 3.715 0 40 JHAB O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3cccc(F)c3)N2C(=O)c2cccc(-c3cncnc3)n2)N1 257288113 PSWUKNWDBVVBSW-FGCOXFRFSA-N 459.525 3.562 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2[C@@H]3CCC[C@]3(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@]2(C)CCC3(C[C@H]12)OCCO3 257350753 ZXPXOMWDXZTQRM-FOOJFARMSA-N 492.609 3.787 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 408561868 WGEMLGWQYIXEHH-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)=O)c2)C1 408562664 RGZBPFJDULCAKL-INIZCTEOSA-N 450.944 3.591 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1cccc(Br)c1 408562727 RTWRAFZKFCLNMJ-UHFFFAOYSA-N 467.385 3.950 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 408646902 RBXPBXZWDQRAAC-ZDUSSCGKSA-N 495.757 3.954 0 40 JHAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408656508 SSOTVQQYEAUNLN-XMWJODTMSA-N 450.922 4.000 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408836017 PFNAFXVCNAXVOT-JDCXBEBJSA-N 462.571 3.586 0 40 JHAB O=C(NCC(=O)N1CCc2ccccc2C1)Nc1ccc(CC(=O)N2CCCc3ccccc32)cc1 566976638 CDELPPCBMVMNHW-UHFFFAOYSA-N 482.584 3.915 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCn1ccnc1 585270675 IADTZSATNJTRFZ-UHFFFAOYSA-N 455.530 3.516 0 40 JHAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4cccc(NC(=O)c5ccco5)c4)CC3)cc2NC1=O 589502539 GGBVZDANMLLEEB-MRXNPFEDSA-N 487.512 3.986 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(Cc1cnc3ccccn13)CC2 1549174409 FFEFHUSFEBICBS-VWLOTQADSA-N 471.605 3.549 0 40 JHAB Cc1ccccc1CC(=O)N1CCN(CC(=O)N2Cc3ccccc3[C@H](c3ccccc3)C2)CC1 1615055711 PJWOQYVWVSXZIE-NDEPHWFRSA-N 467.613 3.856 0 40 JHAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(C)cc4)ccc3OCC)nc12 632601 XXBNJBZOUKZBIY-UHFFFAOYSA-N 481.578 3.784 0 40 JHAB COc1ccc(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1 1223522 PIBHPTFISLXVPG-UHFFFAOYSA-N 499.980 3.724 0 40 JHAB COc1cc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc(OC)c1OC 1364054 AVWLBGJDKILGGS-CQSZACIVSA-N 493.969 3.984 0 40 JHAB CCc1cc(=O)oc2cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)CC)ccc12 2094258 BNJFGHNPNXXXKQ-WAIKUNEKSA-N 457.548 3.962 0 40 JHAB biogenic Cc1c(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 3216263 QNWOTBSYLCYKQF-UHFFFAOYSA-N 455.514 3.798 0 40 JHAB Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1ccc(I)cc1 3238933 JIWNVMRYHOQRTP-UHFFFAOYSA-N 459.667 3.814 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(OC(F)F)cc1 3271863 FZTQYILTJNRWEA-UHFFFAOYSA-N 490.484 3.562 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3cc(C)n(CC(F)(F)F)c3C)ccc12 3416944 FFMUDLZRGYEIPB-UHFFFAOYSA-N 451.397 3.887 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)NCCCc1ccccc1 3506585 PXJKTKMWGVBRRX-UHFFFAOYSA-N 470.522 3.532 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1 6074767 ZIWWYWUKDPOPIE-HSZRJFAPSA-N 487.539 3.563 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(CCCOC)c2nc3ccccc3nc12 6179344 DRACJKWGTDYKRU-UHFFFAOYSA-N 468.535 3.599 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6444114 IVUFSLUNXILSPM-BXKMTCNYSA-N 458.566 3.701 0 40 JHAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCc3ccccc3)c2=O)cc1 8593079 RLRHYWXCSRWFGI-UHFFFAOYSA-N 477.586 3.588 0 40 JHAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)[C@@H](C)Oc4ccccc4)c3)nc2s1 8607284 IOBVGSYPVHRLLO-MRXNPFEDSA-N 463.515 3.827 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1ccc(F)c(F)c1 8747406 DHNVNAXYTDRZDY-UHFFFAOYSA-N 453.511 3.589 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 8776022 KAIIFOSFVPRURJ-UHFFFAOYSA-N 486.513 3.563 0 40 JHAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C1=O 8879423 UGSHLKNKUVNHFB-OOZRZZCDSA-N 470.529 3.620 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(Cl)cc2)CC1 8965821 ZKGSPUVKAYSPTK-UHFFFAOYSA-N 491.057 3.909 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(C)cc2)cn3CC)CC1 9119058 APLIADMHXUCAMI-UHFFFAOYSA-N 471.598 3.834 0 40 JHAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nnc(SCc2ccccc2F)s1 9236039 SFMAJZOWDBXZDA-UHFFFAOYSA-N 464.931 3.987 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2F)cc1Br 9237802 YAJZGYLJSHUZPC-IRXDYDNUSA-N 478.347 3.895 0 40 JHAB CCOc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@H]3CCCO3)c3ccccc32)cc1 9394734 AMKPHBJJDGUURS-OAQYLSRUSA-N 481.618 3.857 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)o1 9404331 IGSLXNVHFBTLPE-GJZGRUSLSA-N 461.565 3.762 0 40 JHAB Cc1noc(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 9413448 HPBLQCHKKDROMM-UHFFFAOYSA-N 459.612 3.805 0 40 JHAB Nn1c(COc2cccc(Br)c2)nnc1S[C@H](C(=O)N1CCCC1)c1ccccc1 9463068 CGTJZQBQJMAHQL-IBGZPJMESA-N 488.411 3.789 0 40 JHAB Cn1c(Oc2ccccc2Br)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 9471080 FXJGYNHFHPMZBK-UHFFFAOYSA-N 475.730 3.690 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N[C@H]1CCOc2ccccc21 9500460 DCETYFZFIGLGEY-QUCCMNQESA-N 468.554 3.995 0 40 JHAB O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9508411 RCTJMDZMRYYGTF-UHFFFAOYSA-N 496.969 3.612 0 40 JHAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1 9518971 LDZWMUVBYZHEAB-BLRBJFNZSA-N 471.561 3.797 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1Cc1ccc(F)cc1 9579003 QHAUGJSMYGTBMQ-KRWDZBQOSA-N 477.583 3.628 0 40 JHAB C[C@@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)OCCO2 9581784 ZDNALFPFZPIKLK-MRXNPFEDSA-N 488.587 3.601 0 40 JHAB O=C(Nc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 9708760 KMZRCTKYYOCAES-UHFFFAOYSA-N 472.571 3.762 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 9712818 MHJHZVXYGBKMNW-HXUWFJFHSA-N 458.543 3.983 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)Nc4ccc(N5CCOCC5)cc4)c(=O)c3s2)cc1 9716577 WAUXTDDSYOVJDE-UHFFFAOYSA-N 476.558 3.609 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)NC[C@H]1COc2ccccc2O1 9872811 BJOQEAAIORVWIU-INIZCTEOSA-N 461.547 3.810 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cc2C1=O 9883665 MXWSZKQTUKVKCO-LBPRGKRZSA-N 479.316 3.810 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 9956699 UZABXAKQGKRNMT-UHFFFAOYSA-N 455.312 3.990 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NC(=O)NC1CCCC1 9981686 LCFMKXLYQQSWHA-UHFFFAOYSA-N 458.490 3.524 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc2)c1 10110191 NCTIRBVEQCHTQN-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 10166298 RJVCIDGXOTUSRZ-UHFFFAOYSA-N 464.012 3.771 0 40 JHAB CCOCCCN1C(=S)N[C@@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C 11558573 YIVGMJDWYDKDIT-IBGZPJMESA-N 450.511 3.832 0 40 JHAB Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)n1 11854480 WWPYDWQIPVJCHU-AWEZNQCLSA-N 494.964 3.638 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1C 12486177 VHLAYTAJJBFZFY-BKMJKUGQSA-N 489.572 3.696 0 40 JHAB COc1ccc(CN(C)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)cc1OC 12521609 MKPJSLIXLAOWOO-UHFFFAOYSA-N 490.585 3.857 0 40 JHAB O=C(Nc1ccnn1Cc1cccs1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12608874 XBOOWNFUBHKINY-UHFFFAOYSA-N 455.565 3.726 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1 12642467 CFSKAXDAIYNDNP-VAVYLYDRSA-N 494.551 3.766 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(Cl)cc2Cl)c(=O)[nH]c1=O 12757101 CTQCWBKEIXIJNK-UHFFFAOYSA-N 451.310 3.666 0 40 JHAB CCCCn1c(CCC(=O)N(C)Cc2ccc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2CCCC 12791500 YOKYKFSFGZSVMH-UHFFFAOYSA-N 467.614 3.695 0 40 JHAB CN(CC(=O)Nc1ccccc1Br)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 13014661 DWIWBHQDLZRHBM-JOCHJYFZSA-N 494.389 3.887 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1Cl 13029792 DTUMRHBPLVGJSG-UHFFFAOYSA-N 453.278 3.613 0 40 JHAB COc1ccc(OCCN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 13038511 AUKQQIBQWNMAMX-UHFFFAOYSA-N 454.548 3.671 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1 14083952 XXKYTYCDMNPTSH-OAHLLOKOSA-N 499.452 3.898 0 40 JHAB COc1ccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Br)c(OC)c1 14227938 OCZGXPXACDPBOD-KRWDZBQOSA-N 467.385 3.957 0 40 JHAB O=C1NC2(CCCCC2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 14358506 FBOGFPFRMZTNGH-GOSISDBHSA-N 454.914 3.865 0 40 JHAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1cccc(Br)c1 15238302 ZDUPLLMOOWKXNW-BWKNWUBXSA-N 495.373 3.879 0 40 JHAB O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 16524351 BIGXULJFQGPVJL-UHFFFAOYSA-N 452.967 3.882 0 40 JHAB O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(F)c(C(F)(F)F)c1 17156644 FWCYJLGBSYLWSH-UHFFFAOYSA-N 482.459 3.939 0 40 JHAB CN(c1ccc(OCC(=O)NCCc2c[nH]c3ccccc23)cc1)S(=O)(=O)c1cccs1 17295752 BXCZESYPYBWREP-UHFFFAOYSA-N 469.588 3.792 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(Cl)c1 20110569 NOBPHTNDCUFILA-UHFFFAOYSA-N 471.966 3.936 0 40 JHAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C 20412447 OENXBRAOGMLWJQ-OUPQBVNISA-N 450.623 3.602 0 40 JHAB biogenic COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1OC 20451578 QQZYVRWBQPNPPQ-CQSZACIVSA-N 452.960 3.633 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCc1c(C)noc1C 21246419 ISOMUAYCKDQMSC-UHFFFAOYSA-N 468.491 3.679 0 40 JHAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N(Cc1ccccc1)Cc1ccccc1 21377502 VWUHCTQEVFQAKZ-KRWDZBQOSA-N 486.977 3.762 0 40 JHAB COc1cc(C(=O)N2CCCCCC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254599 CBEUPFHUSWGKJC-UHFFFAOYSA-N 464.559 3.825 0 40 JHAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1c2ccccc2SC[C@@H]1c1ccccc1 23054904 PEHSDRYVNJRVJH-JOCHJYFZSA-N 495.626 3.513 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(N3CCN(c4ccc(F)cc4)CC3)s2)c(OC)c1 23139806 JQKPQOSVLIPBPB-UHFFFAOYSA-N 489.598 3.752 0 40 JHAB CCN(CC)C(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 28294031 FGDRAAQYEXEWNP-CYBMUJFWSA-N 455.795 3.507 0 40 JHAB CCOC(=O)c1cnc(SCC(=O)Nc2ccc(Br)c3ccccc23)nc1N 35214876 WSWBBAKUUCVKDB-UHFFFAOYSA-N 461.341 3.882 0 40 JHAB CCc1nn2c(nnc3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc32)c1-c1ccccc1 40388346 WQPOEBCHSWZXKK-UHFFFAOYSA-N 455.518 3.929 0 40 JHAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)CC(=O)N2 40390566 MBHFMQOGFHLVMF-STQMWFEESA-N 463.460 3.622 0 40 JHAB CCN(CC)CCn1c(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc21 45285341 GDRSPEDAPNAROY-SXWKCWPCSA-N 479.625 3.683 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccccc5Cl)nc34)n2)cc1 57503428 RKMJOYHQZNYBHH-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640843 LUNRSUABZJENJJ-HSZRJFAPSA-N 464.545 3.762 0 40 JHAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCc1cc(-c3ccccc3)on1)C2=O 58171504 CQNUREREBBGRFK-UHFFFAOYSA-N 452.555 3.875 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c1 62588341 DOHCGIKOXOUUQK-CQSZACIVSA-N 499.973 3.501 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)NCc1ccc(Cl)cc1 67218996 YSQHOQPPCVJFSS-UHFFFAOYSA-N 495.326 3.836 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689577 SNWKCKFRCPKVHF-SANMLTNESA-N 493.604 3.830 0 40 JHAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3)cc21 95945811 KWXXYNRWJUTNQI-UHFFFAOYSA-N 496.493 3.741 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 100399013 NZJRLQDUAODRDX-OSOIDXKESA-N 458.514 3.655 0 40 JHAB CC(=O)N(C)c1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 100906427 GTRIVNYLIHAWIK-KILAXVPQSA-N 472.387 3.958 0 40 JHAB COc1ccc(C(=O)N2[C@H]3CCCC[C@@H]3NC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)cc1 102647956 XZNBNNZMGAOAHN-PCCBWWKXSA-N 455.942 3.629 0 40 JHAB COc1cccc(C(=O)[C@@H]2C(c3cc(OC)ccc3OC)=NO[C@@]23C(=O)Nc2ccccc23)c1 102899099 DWNJPNCWJZPCAM-BKMJKUGQSA-N 458.470 3.793 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3O)C2=O)cc1 210813093 ORKNQGIRFSRSPI-CXUHLZMHSA-N 463.309 3.838 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)c3ccc(OC)cc3)CC2)cc1Cl 222602561 CIFSKEXPFBHEFL-UHFFFAOYSA-N 466.987 3.811 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3F)S(C)(=O)=O)cc2)cc1 224814386 UMQWRRGWAFTJQE-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224880202 CDVJPVPPRZRDHL-UHFFFAOYSA-N 460.449 3.905 0 40 JHAB COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)cc1 225637866 WVPFHCFCDMEFLZ-UHFFFAOYSA-N 486.594 3.567 0 40 JHAB 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)cc1 226405189 JCELJHDYBMNUSS-RQHZUXDOSA-N 472.541 3.964 0 40 JHAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C4=CC(=O)OC4)[C@H](OC(C)=O)C[C@]32O)C1 254440873 ANNNOIZFDGPVNC-XVHPSMPZSA-N 474.594 3.717 0 40 JHAB Cc1ccc(C(=O)NCC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)o1 257275423 NPIPULZHISASKB-GOSISDBHSA-N 481.984 3.900 0 40 JHAB Cc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)nc(N2CCOCC2)n1 257333395 YBIUTVXVTXJGBF-QFIPXVFZSA-N 465.529 3.707 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1 260765749 FONFXXYHCILNAI-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)OCCO2 260832514 KGGJUMIOMWSFHN-LPHOPBHVSA-N 478.998 3.530 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)OC)c(Cl)c2)cc1 408582342 CKXAJSKTIQHXNF-UHFFFAOYSA-N 455.916 3.650 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1 409017196 LHQDSUMZCFDNRB-GTENMVSRSA-N 474.991 3.522 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 409117154 NJSTUTMSXURZNF-ZDUSSCGKSA-N 472.394 3.926 0 40 JHAB CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409210191 IXCRPDDZFLJVEJ-MHWRWJLKSA-N 462.275 3.518 0 40 JHAB Cc1cccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)c1 409386848 GUGGOWAJUVSHDU-UHFFFAOYSA-N 486.977 3.884 0 40 JHAB COc1ccc(N2C(=O)NC(=O)/C(=C(\C)NCCc3c(C)[nH]c4c(C)ccc(C)c34)C2=O)cc1 575443676 HJUHODKSNOWUEW-XLNRJJMWSA-N 460.534 3.791 0 40 JHAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCn4cc(C)cn4)c3)C2)c1 585270213 AMHXQKHZWKFWKD-MHZLTWQESA-N 465.594 3.611 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)C2CCC2)CCO1 585286478 PFFNCTCCSYJSOX-SANMLTNESA-N 454.542 3.651 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(=O)NC2CCCC2)c1N)c1ccc(F)cc1 898334 QJRISBCGQWCYDQ-AWEZNQCLSA-N 487.601 3.631 0 40 JHAB COc1ccc(C(=O)C[C@@H](SC[C@H](NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC 1896404 NXSBVCGZBRRWPU-LAUBAEHRSA-N 465.955 3.994 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl 2227042 YPQRSFCDXYWHNB-DYVFJYSZSA-N 465.333 3.510 0 40 JHAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)Cn2cnc3ccccc3c2=O)cs1 3347872 GYMSMIMOGFJQDW-UHFFFAOYSA-N 462.531 3.898 0 40 JHAB CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3Cl)c2n1 4388369 XHFIJGWAJPCDKS-UHFFFAOYSA-N 479.972 3.776 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4400369 IHRXQJHMTXGGII-VGSWGCGISA-N 469.611 3.547 0 40 JHAB CCOc1ccc(NCc2nnc(SCC(=O)NC[C@H]3CCCO3)n2-c2ccc(OC)cc2)cc1 6090016 LGRVDLFOZOZJRH-JOCHJYFZSA-N 497.621 3.674 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2cccs2)cc1 8601300 JRKDUDLUIHGANY-HXUWFJFHSA-N 477.007 3.658 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)cc1 8673836 NLRQWOMIUYTZIA-UHFFFAOYSA-N 457.577 3.573 0 40 JHAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C 8719048 MYZIAZREENBBAW-UHFFFAOYSA-N 466.913 3.841 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1 8721845 KUKMRKFKDWZZPL-UHFFFAOYSA-N 452.532 3.611 0 40 JHAB Cc1cccc(Cn2c(NCCSc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 8774866 XLSHUQFOYPRKHM-UHFFFAOYSA-N 469.998 3.648 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)c1C 9191195 OSVYCFXSLPREIX-INIZCTEOSA-N 470.576 3.552 0 40 JHAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCS(=O)(=O)Cc3ccccc3)s2)CC1=O 9198818 SEENYUHUQQZSGJ-IBGZPJMESA-N 498.630 3.565 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 9245273 BDKSXGMVJZDVHN-UHFFFAOYSA-N 460.873 3.887 0 40 JHAB Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N1CCc2ccccc21 9263470 DWVCQIXIIPJNON-UHFFFAOYSA-N 475.496 3.697 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 9459484 ZRLDHPXOAYMWCZ-HXUWFJFHSA-N 469.559 3.951 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4c(C)cc(C)cc4C)n3N)[nH]n2)cc1 9541905 UNUIVZJUENYFTN-UHFFFAOYSA-N 463.567 3.714 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9575678 ZZTXITZWPYKEJA-UHFFFAOYSA-N 472.950 3.520 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9588232 VHSZQXZREGOQLV-QGZVFWFLSA-N 478.998 3.857 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)CC1 9601219 HXOGTQTWXQVIOL-UHFFFAOYSA-N 493.629 3.932 0 40 JHAB CC(C)(C)c1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 9637280 ZQITXIITIBIJAZ-UHFFFAOYSA-N 476.595 3.508 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2)nc2cc(S(N)(=O)=O)ccc21 9644163 ITTFPZZOMMLJPY-LLVKDONJSA-N 483.413 3.585 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cc1 9672363 UEFZPEJVBNVLBO-QHCPKHFHSA-N 481.574 3.850 0 40 JHAB COc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3S(C)(=O)=O)nc12 9708032 NQUIVMIMSDGJMK-UHFFFAOYSA-N 453.545 3.950 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)N[C@H](C)C13CC4CC(CC(C4)C1)C3)c(=O)n2CC(C)C 9716329 DDGAVXVEEPLPFP-FVFHPELPSA-N 483.657 3.537 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCCC(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 9759197 XKTJPUSMJKINTF-UHFFFAOYSA-N 493.604 3.525 0 40 JHAB CC[C@H](C)n1c(S[C@H](C)C(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 9790893 AWPVVSSREZBJLD-JKSUJKDBSA-N 479.672 3.706 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)c(=O)c12 9861654 TWDOERZXJUUQOP-HXUWFJFHSA-N 493.610 3.654 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 10110659 QBOYRLZLTYKPHC-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1 10337932 XZAZTBDSWGPZNK-UHFFFAOYSA-N 486.375 3.993 0 40 JHAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc(F)cc1Cl 11410589 NJJCOUYSCLRKKP-CYBMUJFWSA-N 486.924 3.977 0 40 JHAB CSCCn1/c(=N\C(=O)CSCc2ccccc2)sc2cc(S(C)(=O)=O)ccc21 12310673 DHWXAUXMEQWHDY-QZQOTICOSA-N 466.675 3.830 0 40 JHAB CCc1nc2sc([C@@H](c3ccccc3Cl)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341875 YPXRUSDSUAAXNW-GOSISDBHSA-N 471.970 3.853 0 40 JHAB O=S(=O)(Nc1ccccc1-n1cncn1)c1cc(Br)ccc1Br 12520859 UWNDNQCSXULPMA-UHFFFAOYSA-N 458.135 3.593 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1 12520892 KIUUINDGUOCKRI-UHFFFAOYSA-N 458.511 3.916 0 40 JHAB COc1cc(C(=O)Nc2ccccc2N2CCN(C)CC2)ccc1OCc1c(C)noc1C 12552250 FHTREVLNSYIZES-UHFFFAOYSA-N 450.539 3.883 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2)c1ccc(Cl)cc1 12559048 LTQXODHUFBUSTF-QHCPKHFHSA-N 487.025 3.527 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCN1C(=O)c3ccccc3C1=O)CC2 12788992 OCGHQOGESLZBNN-XMMPIXPASA-N 476.554 3.926 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1ccc(Br)cc1 12911537 BDTRFWSAUSESPP-FQEVSTJZSA-N 489.322 3.912 0 40 JHAB Cc1ccc(C(=O)OCCOc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 13149616 RCQYYHZMPHKGMU-UHFFFAOYSA-N 474.362 3.559 0 40 JHAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1C 13505843 VRPDJYPMUWMJLX-CPJSRVTESA-N 484.597 3.675 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)c1 13506952 MUVVKWIMXHCEPN-VWLOTQADSA-N 475.545 3.851 0 40 JHAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(C/C=C/c2ccccc2)CC1 13681139 VBAWVQLMMLWDLW-DHZHZOJOSA-N 461.587 3.959 0 40 JHAB Cc1cc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 14190160 ULYACPGAFCEANP-GOSISDBHSA-N 499.589 3.925 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(C(=O)O)cc3)c2=O)=N1 14257372 CLMDJSODPIRAQF-PRWBYUBPSA-N 496.972 3.538 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831245 UXMHDYOTICPYRE-IBGZPJMESA-N 469.559 3.638 0 40 JHAB O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCCC2)c(=O)c2ccccc21)Nc1ccc(F)cc1 16840487 IBPRCASNFJNOHX-UHFFFAOYSA-N 494.567 3.560 0 40 JHAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1 16915262 OQEJVPPRAQTTPL-CQSZACIVSA-N 467.519 3.626 0 40 JHAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@@H]1C[C@H](C)CCN31 17044475 IKPNHQIOFCEZNE-CLAHJSNCSA-N 468.557 3.969 0 40 JHAB Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)c1C 17135640 SPTHWMLEFWBGBX-UHFFFAOYSA-N 469.013 3.954 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)c1 17643132 VDXJPKPJHQENAE-KRWDZBQOSA-N 456.637 3.880 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(SC)cc2)cc1Cl 20015295 KRPSULFMBIGDFJ-CQSZACIVSA-N 457.017 3.959 0 40 JHAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3C)ccc2s1 20021542 KOCVCJZMPMPRMQ-UHFFFAOYSA-N 490.603 3.948 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463331 WNHAVMBGCXYHPV-SFTDATJTSA-N 474.621 3.793 0 40 JHAB biogenic,in-vitro Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 21476544 WPGCUNSQUWNVOZ-UHFFFAOYSA-N 495.543 3.708 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)CC1 22627002 ITVVQYYKGPTGMY-OAHLLOKOSA-N 470.382 3.975 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](C)c2ccccc2Br)cc1 23055268 WZPKOWNZZWRZFX-HNNXBMFYSA-N 469.401 3.736 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)c(Cl)cc3OC)CC2)cc1 23653667 LSQJCNVGMOJLGM-UHFFFAOYSA-N 482.986 3.795 0 40 JHAB O=C(CSc1ncccc1C(=O)N1CCO[C@@H](c2ccccc2)C1)Nc1ccc2c(c1)OCO2 24760480 BJFSDDBVLWLFGY-JOCHJYFZSA-N 477.542 3.755 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3csc(Nc4ccccc4C)n3)CC2)cc1 25605235 WTYBDNDJOQZOCF-UHFFFAOYSA-N 470.620 3.904 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccccc2N2CCCC2=O)nnc1[C@@H](CC)N(C)C 29769390 HJZIKKCUFQPGQY-GOSISDBHSA-N 458.632 3.949 0 40 JHAB Cc1cc(C)c2c(C)nn(-c3ccc(NC(=O)Cc4nn(C)c(=O)c5ccccc45)cc3)c2n1 32925588 IELPMKRAKNECKX-UHFFFAOYSA-N 452.518 3.774 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c(Oc3cccc(C)c3C)nccn2c1=O 33309000 CTOPTUOZKSZIAA-UHFFFAOYSA-N 453.886 3.601 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ccccn3)CC1)cn2Cc1ccccc1 36358945 HVGZPRJECSQXHR-RUZDIDTESA-N 470.529 3.731 0 40 JHAB Cc1ccc(CSc2nc(CC(=O)NCCn3nc(-c4ccco4)ccc3=O)cs2)cc1 36709192 SOGAJNJSUJSHKW-UHFFFAOYSA-N 466.588 3.919 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4ccccc43)n2)c(OC)c1 38486480 BHDWWLYWBDXWRY-UHFFFAOYSA-N 484.512 3.521 0 40 JHAB O=C1C[C@@H](C(F)(F)F)N(C(=O)COC(=O)c2cccc(OC[C@@H]3CCCO3)c2)c2ccccc2N1 40047363 BYMAEVLNSQNPNV-PXNSSMCTSA-N 492.450 3.708 0 40 JHAB O=C(C1CC1)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 40488397 XLDXIKCWRXIUAF-UHFFFAOYSA-N 471.966 3.886 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc(Cl)cc1 44873207 QTQJRXLDIYYQHE-UHFFFAOYSA-N 464.031 3.798 0 40 JHAB Cc1cc2nn(CC(=O)Nc3ccc(Br)cc3F)c(=O)n2c(-c2ccc(F)cc2)n1 49407082 ZYRNMXYCIPHZRB-UHFFFAOYSA-N 474.265 3.546 0 40 JHAB CC(C)c1ccc(NC(=O)[C@H]2CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)cc1 57270879 MKKCJCRPBOPXRZ-WOJBJXKFSA-N 461.484 3.639 0 40 JHAB O=C1c2ccc(N3CCOCC3)c3c(N4CCOCC4)ccc(c23)C(=O)N1c1cccc(Cl)c1 59484535 RBMFUOOSBCEXJD-UHFFFAOYSA-N 477.948 3.967 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286079 NSGOJMFQJGPTDU-JOCHJYFZSA-N 490.938 3.612 0 40 JHAB C[C@H]1C[C@H](C)CN(Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)C1 68704991 ROFWOFOMNSAXHJ-SKPFHBQLSA-N 489.616 3.870 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)CC1 71768237 JTODGAFXGBAOSO-UHFFFAOYSA-N 487.564 3.586 0 40 JHAB O=C(NCc1cc(Br)c2c(c1)OCO2)NCc1cc(Br)c2c(c1)OCO2 72273616 XQUALZXZSXPWLI-UHFFFAOYSA-N 486.116 3.668 0 40 JHAB C[C@@H](C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 95351744 IEHCLEQJDMHASW-NILFDRSVSA-N 462.984 3.762 0 40 JHAB CCOc1cc(/C=C2/N=C(C(C)(C)C)OC2=O)cc(Br)c1OCC(=O)N(C)C 96939746 KULDOTMUAUFUNY-NTEUORMPSA-N 453.333 3.657 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)C[C@@H](N2CCN(Cc3ccc(Cl)s3)CC2)C1=O 101490531 QCDUOQGZPAWBJF-MRXNPFEDSA-N 454.379 3.513 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102755185 SZXFTLFDOZCYIQ-AOHZBQACSA-N 488.496 3.762 0 40 JHAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 102911129 LWFTUBZRLAGGEQ-PLQXJYEYSA-N 457.574 3.517 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223601049 ROBBPHKFCVIBBT-XMMPIXPASA-N 487.666 3.811 0 40 JHAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)OC)cc1 223698815 PJRDYIMHPBAODL-PKTZIBPZSA-N 450.564 3.807 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223702979 NRFKIZQQEUNWSV-NHCUHLMSSA-N 451.504 3.575 0 40 JHAB COCc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 224367368 ATJYTBWOGGJMNU-UHFFFAOYSA-N 481.412 3.776 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224583951 FPHWHZSDELUATJ-DEOSSOPVSA-N 487.666 3.504 0 40 JHAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224669806 ZHDLQLAKPUPQQZ-HXUWFJFHSA-N 475.589 3.929 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 224932676 KSVKGJWWFBFWAL-XMMPIXPASA-N 472.582 3.671 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)ccc21 225029881 HGWNDYWYZVUZNO-UHFFFAOYSA-N 483.571 3.797 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225173481 PLDASCNYFWHEQD-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225188709 PTYDZPZEPCEBKQ-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB C[C@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@@H]2C1=O)C(=O)c1ccc(Cl)cc1 226404583 IFVDNUREXQREPB-XUFYCGGGSA-N 465.933 3.879 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 229921811 FCULXOJOCRGMOG-BILGYAHESA-N 466.509 3.580 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(CC(=O)Nc4cccc(C(=O)O)c4)C[C@@H]3C[C@@H]21 257293945 QRUPYEXDSBIYST-IEUDEEBGSA-N 466.534 3.668 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3[C@H]4CCCCC(=O)N[C@@H]4C[C@H]3Cc3ccccc3)ccc21 257325966 WVFFSNSRYJDPFG-ZLNRFVROSA-N 490.604 3.687 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260727150 IJNXOADTWPLMBM-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)cc1Cl 408593354 NIJSBTWUNWPLJX-VIFPVBQESA-N 467.758 3.970 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408670637 XKTOPZRYSYKNNG-HNBCFHINSA-N 492.959 3.549 0 40 JHAB O=C(O[C@@H]1C(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409304409 KBJJHGKIRFLPMU-BGYRXZFFSA-N 494.297 3.774 0 40 JHAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 409344222 IEDPFIFKKFZSPF-UHFFFAOYSA-N 459.369 3.791 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N[C@H](c1nc3ccccc3[nH]1)C(C)C)C=C2 524735707 SIJPDJRBUPYIHN-VWLOTQADSA-N 462.550 3.839 0 40 JHAB O=C(CCn1nnc2ccccc21)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 643556782 NHNLBISFIRROBH-UHFFFAOYSA-N 489.620 3.742 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1 918081 CKAKJRHCZSBJQA-UHFFFAOYSA-N 466.515 3.723 0 40 JHAB COc1ccc2cc(C)c3nnc(SCC(=O)NCCc4ccc(OC)c(OC)c4)n3c2c1 928452 WGMIPQBMTFBRII-UHFFFAOYSA-N 466.563 3.668 0 40 JHAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(c2ccccc2OC)CC1 1238123 KJRIEKSPWJEARH-UHFFFAOYSA-N 490.535 3.715 0 40 JHAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 3325073 MFFKGEMVFFWGAB-RUZDIDTESA-N 496.032 3.804 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1 3345849 GJXYTOPMQQLEJN-UHFFFAOYSA-N 474.604 3.570 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2ccccn2)c1C 3439881 YTIFJMDSKAZQEZ-UHFFFAOYSA-N 480.594 3.687 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccccc1 3618436 JNSQVTNRDHMTRC-NRFANRHFSA-N 488.949 3.923 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCc1ccco1 6192981 YBOWVSVMGPLSJZ-UHFFFAOYSA-N 456.612 3.738 0 40 JHAB CC(C)(C)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 8826428 CMZJGQZRRWUBSX-UHFFFAOYSA-N 451.976 3.962 0 40 JHAB COc1ccc(OC)c(-n2c(SCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1 9283044 VJIJDNSVHWRIOI-UHFFFAOYSA-N 473.510 3.749 0 40 JHAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1 9289807 JPHNXMHCHULMRV-UHFFFAOYSA-N 471.612 3.626 0 40 JHAB CCOc1ccc(N[C@@H](C(=O)NC2CC2)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9313720 ZYDVOXHRDULXKA-HSZRJFAPSA-N 457.596 3.692 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3c(F)cccc3Cl)N(c3ccc4c(c3)OCCO4)[C@@H]2C1 9409557 GZIWXDYNGBILIB-IAGOWNOFSA-N 468.959 3.525 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9459992 RGNZLNYVIMLNOW-UHFFFAOYSA-N 496.633 3.760 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(N5CCOCC5)cc4)c(=O)c23)s1 9469698 LIHHXCZMBUUQNV-UHFFFAOYSA-N 466.588 3.970 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)c2C(N)=O)C1 9492975 ITZLJXLOWKGLGX-LLVKDONJSA-N 494.495 3.522 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21 9519585 COKFHQRZTVNHRT-UHFFFAOYSA-N 495.523 3.941 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1 9585784 AYROKHMXUDKWFX-UHFFFAOYSA-N 466.635 3.644 0 40 JHAB O=C(Nc1ccc(N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9642537 YKIXCOBUDSAPGM-UHFFFAOYSA-N 499.633 3.878 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O)Nc1ccc(Br)cc1 9720670 YZEDJLCVJKPAOP-WJDWOHSUSA-N 492.351 3.554 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NCCC3=CCCCC3)nnc12 9831608 WTSLLYCCGRBWOY-UHFFFAOYSA-N 465.598 3.799 0 40 JHAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9834878 XMUWWDCZBPPVEO-IQMFZBJNSA-N 496.530 3.617 0 40 JHAB COc1ccc(CCNC(=O)C[C@@H](C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 9850194 IRYJUGMEIRKZLI-LJQANCHMSA-N 488.028 3.781 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1 9856859 OEDZLZLMFLLFKV-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 9963755 KDOZETQAWIGTFD-ZIAGYGMSSA-N 470.620 3.898 0 40 JHAB CCOc1cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc(OCC)c1OCC 10004262 XAAPWEMVPPDUCP-UHFFFAOYSA-N 486.638 3.761 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)CC2=O)cc1 10079073 CCVUAKAEVRXGMW-OAHLLOKOSA-N 453.520 3.828 0 40 JHAB O=C(CSc1ncccc1C(=O)OCC(=O)C1CCCCC1)Nc1ccc2c(c1)OCO2 10219570 SHOBXLNWFKDJGK-UHFFFAOYSA-N 456.520 3.847 0 40 JHAB O=C(NCCSCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 10281827 VKGOAOPKDCQAEY-UHFFFAOYSA-N 456.992 3.927 0 40 JHAB CCOc1ccc(NC(=O)C2=Cc3cc(Br)ccc3OC2)cc1S(=O)(=O)N(C)C 11002020 FAJFXCHJVSREKM-UHFFFAOYSA-N 481.368 3.513 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@@H]1c1cccc(Br)c1 11859609 CFMWVSCJEHGKIV-OAQYLSRUSA-N 498.381 3.902 0 40 JHAB CN1C(=O)N[C@H](c2ccc(OC(F)F)cc2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139933 UDYDMJVXEOHVTJ-PBFPGSCMSA-N 450.385 3.796 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1 12470591 LGCWVNMNRCICJC-OAQYLSRUSA-N 482.610 3.534 0 40 JHAB C[C@@H]1CCC[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)[C@@H]1C 12545503 KRTUUZUIVXUORP-YOSAUDMPSA-N 455.624 3.752 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3nc(-c4cccnc4)cs3)CC2=O)cc1Cl 12552147 OJBQOFUJOWCJCW-CYBMUJFWSA-N 458.927 3.867 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@@H]1CC(=O)N1CCN(c2ccc(F)cc2)CC1 12589009 GUTXKRLRJFDJQK-GOSISDBHSA-N 453.461 3.996 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4nc(N)nc(Nc5ccc(C)cc5)n4)C3=O)ccc2c1 12634670 QNIRQWBSIIUIKT-AREMUKBSSA-N 483.532 3.635 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 12690541 OICNPZAEDXHXEF-UHFFFAOYSA-N 455.561 3.606 0 40 JHAB Cc1ccc(-c2nnc(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)cc1 12762844 IEQPSNXBTFNGGI-UHFFFAOYSA-N 469.548 3.874 0 40 JHAB NC(=O)c1ccsc1NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 12804077 NTBZJNINQZXSQA-UHFFFAOYSA-N 450.472 3.968 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1OC 12846598 BFTYRRGNMMWQAR-IBGZPJMESA-N 492.528 3.633 0 40 JHAB O=C(/C=C/c1csc(-c2ccc(F)cc2)n1)N1CCC(NS(=O)(=O)c2cccs2)CC1 12919783 WYWPVAOVLWABQM-BQYQJAHWSA-N 477.608 3.993 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccccc3Cl)cc2)C1 13148422 GDUCVKVPTPSTAF-IAGOWNOFSA-N 478.014 3.765 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(CCC(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 13149266 PSKSUWQLIMQYMY-UHFFFAOYSA-N 466.625 3.996 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508852 NDZHSWOVOFNSNO-VWLOTQADSA-N 491.979 3.930 0 40 JHAB O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccco1)Nc1cc(Cl)cc(Cl)c1 13640022 SNURYBCUOFNALB-GVDBMIGSSA-N 450.322 3.867 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6)=NO[C@@H]45)[C@H]3C2=O)cc1 13735965 XQYBPCQHQHENLL-HVSHRVNHSA-N 464.905 3.691 0 40 JHAB O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14083686 NJBWLILSVWXQRM-OAQYLSRUSA-N 486.659 3.593 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1F 15019620 ZAFPLFMQFPERIB-UHFFFAOYSA-N 495.577 3.582 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 15957498 JYYVTBRVTVMGPU-IDCDSMMUSA-N 471.601 3.989 0 40 JHAB biogenic CCOc1cc(C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc(OCC)c1OCC 17307142 CAMKDLJSAWDZPQ-UHFFFAOYSA-N 462.568 3.847 0 40 JHAB CC(=O)c1sc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc1-c1ccccc1 19623975 YNGUUEHWUUGWLZ-UHFFFAOYSA-N 494.598 3.812 0 40 JHAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCc4ccccc4C3)[C@H](O)[C@H]2[C@@H]1C 20467132 AYSATLIDQQLHJL-SDCRQWQISA-N 470.654 3.552 0 40 JHAB biogenic,in-vitro Cc1cccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccc5c(c4)OCO5)cc23)c1 21867143 ZVWRWZUBVHJAOI-UHFFFAOYSA-N 453.458 3.617 0 40 JHAB CCN1CCN([C@@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1 22457528 NTRYPVBJLOOOHU-DNVCBOLYSA-N 472.474 3.556 0 40 JHAB O=C(COc1ccccc1Cl)N[C@H]1CCCC[C@H]1NC(=O)COc1ccccc1Cl 22531542 XULTUCAHXJPZEN-HDICACEKSA-N 451.350 3.995 0 40 JHAB Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12 22997344 QQFHHIFMWKPJMU-UHFFFAOYSA-N 487.647 3.524 0 40 JHAB C[C@@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181277 DOGQODOQZZWGFG-NTKDMRAZSA-N 480.609 3.572 0 40 JHAB COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 24374944 FVUQQILIYMBUOK-UHFFFAOYSA-N 466.346 3.689 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(OCc3cscn3)cc2)N2CCOCC2)cc1 24573371 OFZKEHIIVUTGFQ-HSZRJFAPSA-N 453.564 3.534 0 40 JHAB COC(=O)c1sc(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c(C(=O)OC)c1C 24976296 CJGNWJMNAPTWNY-UHFFFAOYSA-N 488.562 3.742 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 25329873 IJSGKZVREUCNLZ-FMIVXFBMSA-N 475.614 3.983 0 40 JHAB O=C(CCc1ccc2c(c1)OCO2)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 29256857 XDZJSPPPEMYQNI-UHFFFAOYSA-N 453.539 3.955 0 40 JHAB O=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 30495093 CVZQZWFGWVVRBV-UHFFFAOYSA-N 450.516 3.511 0 40 JHAB CN(CC(=O)O[C@@H](c1ccccc1)c1ccccn1)S(=O)(=O)c1ccc(Br)cc1 31717835 GJSQXXSQBXALOS-NRFANRHFSA-N 475.364 3.797 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CC(=O)N(c2ccccc2Br)C1 32104057 NQRLWEYQDCLTBI-SFHVURJKSA-N 456.384 3.583 0 40 JHAB COc1c2c(c(NC(=O)c3ccc(-c4nn(C)c(=O)c5ccccc45)cc3)c3c1OCO3)CCN(C)C2 32124265 PKXZSQWRHICMRG-UHFFFAOYSA-N 498.539 3.578 0 40 JHAB biogenic Cn1ccnc1[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1 32493552 QFQWBNNBFYPQRJ-GHTZIAJQSA-N 454.933 3.971 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)CC2=O)cc1Cl 32882858 FTEQVDIKAQYQJN-HZPDHXFCSA-N 482.968 3.993 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@](C)(Cc2ccc(OC)c(OC)c2)C1=O 32911112 ZULBZMJUMLMLMF-AREMUKBSSA-N 483.565 3.502 0 40 JHAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)N[C@@H]1CCCc2ccccc21 33478984 ZJRUQDYSCQUNOM-PXJFTPKESA-N 469.501 3.668 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12 34706202 OOGVVLACMFNPTO-FDGPYGQJSA-N 470.356 3.839 0 40 JHAB COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1OC 39199088 AXPKUMRJANTOCE-ZWTQZGRPSA-N 456.495 3.709 0 40 JHAB C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCN(C(=O)N(C)Cc2ccccc2)CC1 40135671 PXMCSOXNDYFNDK-KRWDZBQOSA-N 460.372 3.613 0 40 JHAB CC(C)Cn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccsc2c1=O 57426269 NIMVJOPUQULNKW-UHFFFAOYSA-N 460.600 3.694 0 40 JHAB CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)c2ccc(-n3ncc(C(=O)OCC)c3C)cc2)C1 58223826 OOGOXPZKVNNMMO-PXNSSMCTSA-N 454.571 3.514 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)CC1 67217040 JHJFVHDVZKWZAY-UHFFFAOYSA-N 485.631 3.958 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)cc1OC 67319700 RRPQTCXDKNPOEB-OAHLLOKOSA-N 458.584 3.676 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67689726 XYFIPUSCMPQXEI-AREMUKBSSA-N 492.620 3.695 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@@H](C)NC(=O)OCc4ccccc4)C3)cc2n1 72341296 LUNFDYZPPXRCOT-WBVHZDCISA-N 489.498 3.941 0 40 JHAB COc1ccccc1NC(=O)NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 77262951 SQYUHSLHDDUDRA-NGYIFUPDSA-N 467.522 3.535 0 40 JHAB biogenic,in-vitro COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1 91352092 VRQMAABPASPXMW-ROUUACIJSA-N 463.582 3.651 0 40 JHAB in-man CS(=O)(=O)n1c(C(=O)NCCc2cccc(F)c2)cc2c1c1ccccc1n2CC1CC1 96146480 QORPWDDTMHOCCN-UHFFFAOYSA-N 453.539 3.925 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(Cl)cc2)cc1OC 100401052 CYFUIPXZCCBDQS-JXXFODFXSA-N 478.998 3.857 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C 100664191 RJEANBDHEYEOHB-COZKWSFWSA-N 455.510 3.901 0 40 JHAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 100750733 CTNAAOQXKLYFPS-RUNZLFIYSA-N 455.510 3.523 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccccc3OC(=O)c3ccc(C)cc3)C2=O)o1 107937039 ROTRFPNWLISBIS-CPNJWEJPSA-N 460.442 3.687 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222529614 WKNADGQFDIEBJB-LJQANCHMSA-N 494.057 3.666 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 222862956 KJDLUOSEDAKBCU-SFHVURJKSA-N 473.595 3.505 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223061025 ORRFSDXEKVFELV-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)Cc1ccccc1F 223305815 CSAXNTBXADDDHT-UHFFFAOYSA-N 479.426 3.944 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1 223358679 DCBUJHLOYDKLJH-SFHVURJKSA-N 486.565 3.884 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223736492 KZYZKSJKMFSBDC-XMMPIXPASA-N 487.666 3.648 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(C)c1)S(C)(=O)=O 224690597 BFYBAQKQOIXLHL-XMMPIXPASA-N 457.640 3.842 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1 224760464 VNJJPYOBKZAICA-UHFFFAOYSA-N 486.521 3.839 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c1 225022799 DPCWCRQPPHAHHD-UHFFFAOYSA-N 458.624 3.714 0 40 JHAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225053256 OYMABGRWZPTCFV-OAQYLSRUSA-N 495.645 3.592 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225065102 GVPSHFCFFKTOMJ-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1 225467079 ZBIMDBGMTOPLME-RTWAWAEBSA-N 455.609 3.760 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C 225547670 QRXHQBPCNSLKFN-MRXNPFEDSA-N 464.971 3.865 0 40 JHAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1OC(C)C 225551417 OBBNRGHBJOGFGA-GOSISDBHSA-N 481.014 3.853 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)c1 408614089 ZZOQAJIQJWASBG-UHFFFAOYSA-N 497.573 3.805 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408642354 OEIDNCPCNJOWAZ-YSRXSPCDSA-N 470.525 3.513 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(CC)cc3)C2)cc1 408652246 GADHNXILZQUTPG-HXUWFJFHSA-N 466.534 3.741 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 408653125 IDPYGWPZXMRVON-GHTZIAJQSA-N 466.534 3.591 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 408660850 LQJWSFHSSPIDGL-UOGRCSNTSA-N 476.529 3.579 0 40 JHAB O=C(Oc1ccc(I)cc1)c1cccc(N2C(=O)c3cccnc3C2=O)c1 408721480 IKTPKECLNVLATO-UHFFFAOYSA-N 470.222 3.706 0 40 JHAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(Br)c1OCC(=O)O 408818433 VKQUALJEOPFBBP-UHFFFAOYSA-N 482.307 3.823 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)cc2)cc1 409391955 PLXXBRIDHWGCOK-UHFFFAOYSA-N 470.547 3.590 0 40 JHAB CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1 523541451 VIOHWAUNWFYNGZ-UHFFFAOYSA-N 461.559 3.850 0 40 JHAB Cc1ccc(F)cc1C(=O)N1CCC2(CC1)[C@@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549167327 NXKKAELUNZIWGQ-XMMPIXPASA-N 477.580 3.989 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1 914074 VERIIGAXPNXTKP-UHFFFAOYSA-N 480.542 3.861 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 915025 DIAGFAPDVXFWPL-QFIPXVFZSA-N 498.601 3.692 0 40 JHAB COc1cc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2N)cc(OC)c1OC 2427722 LBZRGKOXGCMUGL-UHFFFAOYSA-N 477.974 3.686 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1 3239425 KZSWUTJUYBZDET-UHFFFAOYSA-N 461.356 3.967 0 40 JHAB Cc1c(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C 3275338 KOWBIXQTBMDKPB-UHFFFAOYSA-N 451.498 3.617 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)ccc12 3312028 GNRKTRGUAKVRQV-UHFFFAOYSA-N 470.787 3.729 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1)N1CCOCC1 3430160 BVMKUDDYGFQAQJ-UHFFFAOYSA-N 482.587 3.841 0 40 JHAB CCOc1ccccc1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 4092412 VUUGZXQBIDNYNT-UHFFFAOYSA-N 457.596 3.725 0 40 JHAB COC(=O)c1cccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)c1 8635413 KPVBCSAGIBWKGU-DBVUQKKJSA-N 479.606 3.631 0 40 JHAB biogenic,in-vitro C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8747407 NKOCLEYRQBXVHT-AWEZNQCLSA-N 451.445 3.752 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)n1 8826152 GSKYZAMUSFHZDO-UHFFFAOYSA-N 496.574 3.725 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)CC1 9337269 SUTFXUPTQJWCJD-QFIPXVFZSA-N 488.613 3.928 0 40 JHAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4c(Cl)cccc4Cl)sc3nc2=O)cc1 9346337 TVDPKRVAWBAVCJ-UNOMPAQXSA-N 474.369 3.745 0 40 JHAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n(C)c12 9393237 HLFVGDVQEJRXHQ-PGIRIEJUSA-N 473.620 3.800 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9412271 RJFHEWROXIVPRL-SANMLTNESA-N 474.586 3.786 0 40 JHAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c2ccccc2O1 9465770 MMXOEFPUFZVLRW-NZQKXSOJSA-N 478.936 3.624 0 40 JHAB COc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)[nH]c2c1 9613430 SCXSVLYXUBRGOD-UHFFFAOYSA-N 474.608 3.867 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1Cc1cccs1 9613592 HJEBNCAAIMWZDX-XMMPIXPASA-N 465.531 3.593 0 40 JHAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)NCc1ccc2c(c1)OCO2 9725578 JKKOGZZQAKBYIB-CYBMUJFWSA-N 460.943 3.573 0 40 JHAB CC[C@@H](SCCS[C@H](CC)C(=O)Nc1nnc(C)s1)C(=O)Nc1nnc(C)s1 9761248 NTUZAOPIFOWCOR-VXGBXAGGSA-N 460.676 3.607 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1N1CCOCC1 9836079 VRKIOKLAPRSMOO-OAQYLSRUSA-N 495.649 3.985 0 40 JHAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)c1 9857125 SMWXZNAWMLCEQN-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 9869903 VMHUDPFAPGWFAM-ODUIWNOOSA-N 487.600 3.745 0 40 JHAB NC(=O)N[C@H](CC(=O)N1CCN(C(=O)c2cccs2)CC1)c1cccc(Oc2ccccc2)c1 9871960 CVZSCVRBIQWMJL-OAQYLSRUSA-N 478.574 3.625 0 40 JHAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1C1CC1 9949217 XUICJMVBVXDRBF-UHFFFAOYSA-N 455.506 3.762 0 40 JHAB O=C(Nc1nc(-c2ccncc2)cs1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 10064978 BRHQSIFFVZYXIH-ZDUSSCGKSA-N 469.013 3.959 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccccc2F)CC1 10381785 GYDNAMOZYZWXGR-UHFFFAOYSA-N 465.978 3.616 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccccc2)c1 10449698 MCHVLHHUVQMBQG-GOSISDBHSA-N 466.559 3.877 0 40 JHAB COc1cccc2cc(-c3ccc(OCC(=O)N[C@H](CO)Cc4ccccc4)cc3)c(=O)oc12 12296470 FMGGREQNGKLSAT-NRFANRHFSA-N 459.498 3.567 0 40 JHAB biogenic Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCCC2)cc1 12479397 QTNSFKQPWWMZNN-NRFANRHFSA-N 485.654 3.811 0 40 JHAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)NC(=O)NC(C)(C)C 12527140 IRJFYDPGCSJPGH-CYBMUJFWSA-N 450.996 3.626 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)C[C@@H](C)O1 12528659 UCELJVPTTAWIDB-RTBURBONSA-N 457.596 3.727 0 40 JHAB O=C(CCn1cnc2ccc(Br)cc2c1=O)NCCCn1ccc2ccccc21 12546014 QYOVPMZJUCEUKO-UHFFFAOYSA-N 453.340 3.710 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)nn1-c1cccc(C(F)(F)F)c1 12547901 GQCDLYZPTVWYHE-UHFFFAOYSA-N 481.434 3.777 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)c1ccccc1 12583193 SRNJTJPFSAVFPE-JOCHJYFZSA-N 464.547 3.784 0 40 JHAB CCCn1c(N)c(-c2csc(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccco3)n2)c(=O)[nH]c1=O 12689444 MASOJGMCRHSIDQ-GOSISDBHSA-N 492.561 3.610 0 40 JHAB Cc1noc2ncc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OCC(F)(F)F)cc12 12770535 HOMZINWYTFORPI-UHFFFAOYSA-N 498.483 3.899 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CSc2nccn2-c2cccc(Cl)c2C)ccc1C 12823421 FYIBWGFSHFQRRJ-UHFFFAOYSA-N 465.000 3.781 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nnc(C2CC2)o1 12907269 XUHZYZAIIIEWOH-UHFFFAOYSA-N 454.508 3.947 0 40 JHAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC[C@@H]1COc2ccccc2O1 12911592 ZLEVJNNCAYMMKF-MRXNPFEDSA-N 457.548 3.507 0 40 JHAB COC(=O)c1ccc(CNC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc1 13027558 UHFIQDJBYRYHBD-YQQQUEKLSA-N 463.621 3.635 0 40 JHAB Cc1c(Nc2ccc(CNC[C@@H]3CN(CC(C)C)CCO3)cc2)c(=O)n(-c2ccccc2)n1C 13113299 CXXLRUMAEPMQLV-RUZDIDTESA-N 463.626 3.674 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498975 PRWCOTLGXSUTQZ-DEOSSOPVSA-N 475.597 3.572 0 40 JHAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501025 JLXZVQIZWAJZEZ-DEOSSOPVSA-N 460.582 3.597 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 13612515 VAJVXXTYATWFDA-UHFFFAOYSA-N 454.504 3.670 0 40 JHAB O=S(=O)(c1ccccc1Cl)N1CCN(Cn2nc(/C=C/c3ccccc3)[nH]c2=S)CC1 14186829 CFQRIMQRCMCHLS-ZHACJKMWSA-N 476.027 3.728 0 40 JHAB CCN(Cc1ccccc1)C(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 14249596 LUGLQMIXQQBGEP-FQEVSTJZSA-N 465.623 3.692 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2 14773194 LBQJPZMQVGYMAK-VQHVLOKHSA-N 499.926 3.660 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCOCC2)cc1 14908176 SSKLTODZVJNHAP-UHFFFAOYSA-N 485.537 3.724 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 15219594 HVNCABYCCHCKPL-UHFFFAOYSA-N 496.541 3.671 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C 16283068 BYUALQVKFDMEQO-UHFFFAOYSA-N 450.866 3.935 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3cccc(C)c3n2)sc2c1CCCC2 16689553 XHRPGLUBAHGGIJ-ZDUSSCGKSA-N 472.592 3.634 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 17149056 BNKFUXRKGPKXOX-UHFFFAOYSA-N 462.815 3.942 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1OC 18132684 GUKNEZPJDRWPTQ-UHFFFAOYSA-N 459.974 3.842 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1 19221933 ASIQXCCHGVMQAT-RUZDIDTESA-N 487.583 3.989 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(Cl)c(C)c3)n2C)S(C)(=O)=O)cc1 19925913 XAEHYOJAKMBQPG-UHFFFAOYSA-N 494.042 3.782 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1OC 20020568 TWTDFSYAVZZCIS-UHFFFAOYSA-N 496.585 3.541 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=S)n(-c3cccc(C(F)(F)F)c3)c1=O)NCC2 20171633 UMOCTPQBNVIOFD-SFHVURJKSA-N 479.480 3.872 0 40 JHAB Cc1cccc(CN2CCN([C@@H](C)C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 22920511 QDZJQEXRQQDILU-IBGZPJMESA-N 476.543 3.617 0 40 JHAB Cc1ccsc1CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl 23137865 OPJMWBASCHMNFX-UHFFFAOYSA-N 499.035 3.844 0 40 JHAB C[C@@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181315 MYUVPTXVXYNBKF-KOSHJBKYSA-N 498.599 3.711 0 40 JHAB CCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 23242891 LPYCMTFMNYHAGL-UHFFFAOYSA-N 451.592 3.656 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@H](C)c2ccc(F)cc2F)cc1 24039108 OWOOONCANGUUCI-SPLOXXLWSA-N 450.507 3.588 0 40 JHAB O=C(Nc1cccc(Cn2ccnc2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 25172741 VVDOEZROUIEUGK-UHFFFAOYSA-N 478.618 3.850 0 40 JHAB CSc1nc(C)c(CCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C)n1 26364132 MUFMCTZSOYRJRO-UHFFFAOYSA-N 462.641 3.807 0 40 JHAB COc1cccc(CN(C(=O)CN2CCC[C@@H]2C(=O)N(C)C)C23CC4CC(CC(C4)C2)C3)c1 27566691 ONAPDHQJYDYHDC-JRMGEIGVSA-N 453.627 3.545 0 40 JHAB Cc1c(C(=O)NCc2ccccc2CN2CCN(C)CC2)cnn1-c1cccc(C(F)(F)F)c1 32915609 MQPQZVASHMNNFB-UHFFFAOYSA-N 471.527 3.877 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)[C@@H](C)Sc2ccccc2)c1 32960908 UFUZDDLXEIQXSZ-LJQANCHMSA-N 490.695 3.588 0 40 JHAB Cc1ccc2[nH]c(=O)c(-c3noc(CCCC(=O)N4CCN(c5ccc(F)cc5)CC4)n3)cc2c1 33013833 DHZDCVIIGJRHMN-UHFFFAOYSA-N 475.524 3.697 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 34828967 JJHRXZGFKLPUEV-FLFXDLLNSA-N 453.901 3.527 0 40 JHAB COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(C(=O)C3CCCCC3)CC2)cc1 35314837 BXCKWYLGVQBHQB-QHCPKHFHSA-N 452.603 3.611 0 40 JHAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(F)cc1)=N2 35372991 DLRPSMDUOFHJRI-UHFFFAOYSA-N 468.554 3.592 0 40 JHAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 35396738 PLOXEFUIOYEFTJ-UHFFFAOYSA-N 460.939 3.599 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)c1 35424707 SGAUIQFRIHOFRJ-UHFFFAOYSA-N 497.511 3.960 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)CSc4ccccc4)CC3)nc2s1 35535429 BALQLDFBSIVTSF-UHFFFAOYSA-N 491.642 3.563 0 40 JHAB CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 38772937 UOVFHHVUAKQAPH-QFIPXVFZSA-N 456.951 3.955 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2cn(-c3ccccc3Br)nn2)N2CCCC2)c1 40086473 LRXFSSJQVGHFOE-OAQYLSRUSA-N 470.371 3.605 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(C2CC2)[C@@H](C)c2ccccc2F)cc1 48264945 UXYFQUKQGPJIIM-INIZCTEOSA-N 454.589 3.771 0 40 JHAB Cn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccc2c(c1)OCCCO2 64986867 FBJVCPWCSKINSN-IBGZPJMESA-N 450.564 3.929 0 40 JHAB COc1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1Cl 67225717 LWISTTYCNHBSJL-UHFFFAOYSA-N 469.954 3.790 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287439 RNMBDLZEMRJVDN-VWLOTQADSA-N 463.578 3.821 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C3=C2C(=O)OC3)cc1 71326799 HNJBRWUJXURJNR-HXUWFJFHSA-N 457.939 3.886 0 40 JHAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cc(Cl)c3c(c2)OCO3)CCO1 96231192 GTVRTUDPFSMKMQ-PIGZYNQJSA-N 451.932 3.876 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 96371236 HBOOTMFYSBLGFK-AWEZNQCLSA-N 454.784 3.884 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1OCC 96568856 NNZKEMNMNSBWOA-FQWPPLDYSA-N 462.571 3.505 0 40 JHAB Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1C 96592344 OSIYQMCCJBMXBT-UHFFFAOYSA-N 480.586 3.947 0 40 JHAB Cc1ccc(C(=O)[C@@H](C)OC(=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 100664160 KRSNHIFJDNQGEF-DGWCPOCWSA-N 455.510 3.981 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(OC)OC 100808767 RBTVGLQQVOCCFB-VVDPLQPHSA-N 481.159 3.852 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 143571930 AAFSHYVHDBTKAS-UHFFFAOYSA-N 498.557 3.617 0 40 JHAB CCOc1cc(CNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)ccc1OC 222771195 PMCJXSKIDGFRLF-UHFFFAOYSA-N 490.622 3.526 0 40 JHAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N(C)c1ccc(F)cc1 222780948 GKSVHIDVEWKFCP-UHFFFAOYSA-N 454.523 3.927 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1OCC 223296862 VRVKRSRQZDBFDO-GOSISDBHSA-N 478.611 3.916 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 223900289 MPSXQSNZMXLPAY-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 224085988 FIWAQRMGABETNS-GOSISDBHSA-N 460.581 3.705 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(OC)cc1 224566622 XSJPDMKGXLYDHV-XMMPIXPASA-N 454.567 3.949 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225065462 XDNJWSGCDIERHY-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CC(C)(C)c1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225516191 AACVCRPUPZDFDM-IBGZPJMESA-N 482.606 3.751 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 225779215 ZQKAIYLASOSANE-NHCUHLMSSA-N 476.595 3.667 0 40 JHAB CN(c1ccc2sc(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)cc2c1)S(C)(=O)=O 225851455 BJKPMOOJKZGYRK-UHFFFAOYSA-N 471.604 3.714 0 40 JHAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225968079 JYWXKWSCQIAVOK-GOSISDBHSA-N 472.634 3.750 0 40 JHAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015782 GQRFFSSEXVQVTP-UHFFFAOYSA-N 453.490 3.744 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 226022074 KGXWTYBMHQVVAW-UHFFFAOYSA-N 486.565 3.659 0 40 JHAB Cc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C(=O)N(c6cccc(C)c6C)C(=O)[C@H]45)[C@H]3C2=O)c1C 253563295 FGTPEDSSZJXWHC-CTNSQQCQSA-N 454.526 3.647 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3CC(=O)Nc3ccccc3C(=O)O)O[C@@H]21 257231668 GHSUVOWDSWLSEY-JWRIFHQMSA-N 466.534 3.724 0 40 JHAB O=C(c1ccc(OCCN2CCCC2)cc1)N1C[C@H](c2ccc(F)cc2F)[C@H]2CNCC[C@H]21 257235094 GWKRVKXKYHHFRD-VDKIKQQVSA-N 455.549 3.657 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)CC1=O 408643272 QYPABOOGOFLLAQ-VCZXHFHPSA-N 472.541 3.909 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1Br 408661357 VNJPRSALLGKKEM-WBVHZDCISA-N 459.340 3.849 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 409018478 MHLUKMLOELXAAH-PRWBYUBPSA-N 486.952 3.599 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 409270464 PWLBZENDBDUNBQ-UHFFFAOYSA-N 468.531 3.979 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 409345622 JSPSYVGCEULSFI-UHFFFAOYSA-N 453.568 3.608 0 40 JHAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 575424680 VJTCOZIZSBHPQU-JOCHJYFZSA-N 470.701 3.644 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1cc(F)cc(F)c1)CC2 1549166877 KDJNHMSOALRONL-JOCHJYFZSA-N 469.532 3.676 0 40 JHAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc(OC)c1OC 623993 XAPYOVFAMISWLA-UHFFFAOYSA-N 475.973 3.923 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 1303916 GMGQQAJODBDOAJ-XOYGFPHKSA-N 473.529 3.914 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1373616 DOKDXRHMUOSGLI-UHFFFAOYSA-N 482.610 3.941 0 40 JHAB Cc1ccc(OS(=O)(=O)N(C)c2ccccc2N(C)S(=O)(=O)Oc2ccc(C)cc2)cc1 1705372 ZDSDJXFCSVOCEP-UHFFFAOYSA-N 476.576 3.823 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1 2093170 RWZQFMPQBXDISQ-WIOPSUGQSA-N 457.530 3.582 0 40 JHAB biogenic CC1(C)[C@H]2CC[C@]1(C)C[C@H]2OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207366 JOMHZDNUHBCLBM-LBUQITIBSA-N 463.625 3.850 0 40 JHAB CC1(C)CC(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)CC(C)(C)N1 3276676 XEQPLZGJPLOQDA-KGENOOAVSA-N 461.562 3.838 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c1 3314648 RFGZYTJGUUQXSN-UHFFFAOYSA-N 480.586 3.780 0 40 JHAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cc(Cl)ccc1Cl 3320043 PKJYVRBMLLPEDD-UHFFFAOYSA-N 477.391 3.638 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCOCC1 3376594 QDPZUTNFZCCXRI-SOFGYWHQSA-N 471.362 3.675 0 40 JHAB CC(C)(C)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1 3379712 KVOGQNWJJVDFNJ-UHFFFAOYSA-N 454.548 3.598 0 40 JHAB Cc1cccc(OCc2nnc(SCC(=O)NC(=O)c3ccccc3Br)o2)c1 3442433 SADRPDBNNKMYAR-UHFFFAOYSA-N 462.325 3.768 0 40 JHAB CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 3534201 GIZCAYJIWABRDL-UHFFFAOYSA-N 450.539 3.929 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C 6410236 MXUBOSRGZASXAA-UHFFFAOYSA-N 480.634 3.702 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cccc(F)c1 6631679 VWTUVOCYFSRHPS-FQEVSTJZSA-N 452.534 3.514 0 40 JHAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 8635003 MFWUAYRLJKYSHV-HSZRJFAPSA-N 485.382 3.845 0 40 JHAB O=C(c1cccs1)[C@H]1[C@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F 8684176 FOHCEMWNWDBGGA-TYNCELHUSA-N 465.316 3.779 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1 8686504 IDBCFVOKWQXYNE-SFHVURJKSA-N 498.601 3.527 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCC(C)C 8791736 IHPQBGLGZYQLPV-GFUVIIAASA-N 486.616 3.941 0 40 JHAB biogenic Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc12 8900554 OLDCFJRLDCYVKC-UHFFFAOYSA-N 498.605 3.740 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(Cc2ccccc2)s1 9222128 FKCXEEDOYKXAQW-UHFFFAOYSA-N 456.593 3.864 0 40 JHAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1S(=O)(=O)N1CCOCC1 9222516 YVZJDTXRCAKBEH-UHFFFAOYSA-N 499.614 3.581 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cccc(C(F)(F)F)c1 9335131 QOTNJPVXUPRJPB-UHFFFAOYSA-N 489.427 3.878 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3ccc4c(c3)OCO4)[C@@H]2C1 9410444 OWMFFNSRAJIZRW-HZPDHXFCSA-N 471.387 3.997 0 40 JHAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc2c(c1)OCCCO2 9468138 RSINRFINWVUJEQ-UHFFFAOYSA-N 474.922 3.628 0 40 JHAB Cc1nn(CC(=O)N[C@@H](C)c2cc3ccccc3o2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9494176 WTNRGFDDAVNUOZ-INIZCTEOSA-N 478.574 3.875 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2OC)cc1 9562894 YZKTYBFGPNNVOB-UHFFFAOYSA-N 470.503 3.528 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cn2nnc3ccccc32)cc1 9575440 JHCJUPLJNXJRHP-UHFFFAOYSA-N 475.574 3.907 0 40 JHAB COc1ccccc1C(=O)NCCc1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 9615053 QKGAXLZJGRFSHQ-UHFFFAOYSA-N 475.574 3.680 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 9720723 UBDUFKLYZIYFLW-KEXZDQNZSA-N 479.146 3.905 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3N)cc2)cc1 9869118 DBZDNDDQORRMGX-UHFFFAOYSA-N 478.534 3.634 0 40 JHAB CCN(CC)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCCO3 10066958 YBYRPYJBHWKJEC-NRFANRHFSA-N 469.563 3.582 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1cc(C(F)(F)F)ccc1Cl 10111185 INNYNVJIZNAOQA-UHFFFAOYSA-N 469.957 3.507 0 40 JHAB CS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 10386641 ODROUNNAFFWTTN-UHFFFAOYSA-N 471.000 3.561 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccc(Br)cc1Cl 11074698 NRNQZTZOBCIADP-CYBMUJFWSA-N 493.789 3.737 0 40 JHAB Cn1c(N2CCN(C(=O)c3cccc4ccccc34)CC2)nc2sc3c(c2c1=O)CCCC3 12322040 QQWCHWVRWMBUDD-UHFFFAOYSA-N 458.587 3.989 0 40 JHAB COc1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 12361836 YTJOSQURAJUXNX-HSZRJFAPSA-N 472.563 3.625 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 12548672 QMRIFXWBBMWGEJ-UHFFFAOYSA-N 456.895 3.846 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12620574 DSPNPIGOMUSTFG-IXDOHACOSA-N 471.019 3.849 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCCCOc3ccc(Cl)cc3)c2)C[C@@H](C)O1 12700776 PRKTVJLSSOWFCP-HDICACEKSA-N 481.014 3.727 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 12716171 CRCJZKPIBDRHFN-QFIPXVFZSA-N 482.560 3.808 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3 12769532 LDIXXTCTKVQQRB-UHFFFAOYSA-N 492.648 3.560 0 40 JHAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(-c2ccc(O)cc2)cc1 12885812 PKUCSDNFNPSHER-QHCPKHFHSA-N 477.586 3.973 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)CSc1nc2ccccc2s1 12986290 QQZLALSQASSBJW-AWEZNQCLSA-N 454.577 3.611 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc2c(c1)OCCO2 12993325 GVXFUNMYOQUOIP-CQSZACIVSA-N 482.961 3.528 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 13121406 INKNMKBULGNCMM-JTSKRJEESA-N 494.617 3.999 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)c1 13646526 FVLCDLGCOFZCOD-UHFFFAOYSA-N 457.640 3.881 0 40 JHAB O=c1c(Cl)c(NC[C@H]2CN(Cc3ccccc3)CCO2)cnn1-c1ccc(C(F)(F)F)cn1 15114750 LBXZMCXVOZTZNK-KRWDZBQOSA-N 479.890 3.613 0 40 JHAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NC12CC3CC(CC(C3)C1)C2 15221898 IVHKXNPPJYWGEY-UHFFFAOYSA-N 495.041 3.756 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Br)cc3F)CC2)cc1 15351226 CUZREHQJIMVKJY-UHFFFAOYSA-N 498.418 3.657 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1F 16955222 FIWFBWJDLYZFLZ-UHFFFAOYSA-N 466.947 3.780 0 40 JHAB CCCCn1nnnc1CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CC[C@H](C)C3 19297479 CPXVZOQAJBYXIY-GJZGRUSLSA-N 474.656 3.841 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)CC1 20863014 YYTXGZDHEYPIPB-UHFFFAOYSA-N 450.491 3.762 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc(C)c3cnn(-c4ccccc4OC)c23)c1 23137845 PFYLGIFIDKHANR-UHFFFAOYSA-N 465.535 3.881 0 40 JHAB COc1cc(C)c(CN2CCN(Cn3ncn(-c4ccccc4C)c3=S)CC2)cc1OC 23475611 BLSRJBPJEFLHJD-UHFFFAOYSA-N 453.612 3.813 0 40 JHAB COc1ccc(NC(=O)COc2ccccc2C(=O)N2CCN(Cc3ccncc3)CC2)cc1Cl 23935846 JVTYMKRCNNJOLP-UHFFFAOYSA-N 494.979 3.719 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)c1OC 25473630 BKIGTVXPHWMHHO-MDZDMXLPSA-N 462.524 3.587 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 27573756 OOGVXOZMGZSFLJ-DHIUTWEWSA-N 452.624 3.866 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCc1c(C)c2ccc(OC)cc2oc1=O 32493730 CZADFBCBDICICB-UHFFFAOYSA-N 498.601 3.662 0 40 JHAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@@H]1CCCN(c2cnccn2)C1 32778320 DJWFCTGKFIWXKX-HSZRJFAPSA-N 452.562 3.921 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN(C)CC(=O)N(C)C3CCCCC3)[C@@H](c3ccco3)C2)cc1 32916308 YDKWYTGPYGYLIM-HSZRJFAPSA-N 450.583 3.989 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(N3CCN(c4ccc(C)cc4C)CC3)cnc2c1 33301653 GBCILEKRQRXJCT-UHFFFAOYSA-N 453.612 3.604 0 40 JHAB Cc1ccccc1[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 36127190 QMMIJNZMKNVJCA-UQBPGWFLSA-N 480.586 3.827 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)c2c[nH]c3ccccc23)cc1 36811267 XOUDUUXSVDZFSY-NRFANRHFSA-N 455.514 3.946 0 40 JHAB C[C@H]1CCCCN1C(=O)Cc1ccccc1-c1nn2c(CC(=O)N3CCCC[C@@H]3C)nnc2s1 41127041 BHSDHCPZDAQKEN-ROUUACIJSA-N 480.638 3.740 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC[C@@H]3C)c2)C[C@@H](C)O1 46809682 ODSQAJJGJCYUEA-FDFHNCONSA-N 499.677 3.789 0 40 JHAB O=C1CCCc2cc(S(=O)(=O)NC[C@@H](c3c(F)cccc3Cl)N3CCCC3)ccc2N1 48288634 RQDUGXXQZPODDF-FQEVSTJZSA-N 465.978 3.869 0 40 JHAB CC(=O)N1CCN(c2ccccc2NC(=O)C(C)(C)Oc2ccc(Br)cc2)CC1 57335677 OMKWQPFDRLNCBH-UHFFFAOYSA-N 460.372 3.914 0 40 JHAB O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(Oc2cccc(Br)c2)nc1 62588355 JTDYGTBFXAJORT-UHFFFAOYSA-N 466.295 3.770 0 40 JHAB COc1cccc([C@@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c1 67318663 BLBMXTWTLFGBAH-QGZVFWFLSA-N 481.512 4.000 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)s2)c1 223204416 BWIHYXKIKOMWEY-UHFFFAOYSA-N 456.471 3.596 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223274630 CRWZOFDCRWWYMD-FQEVSTJZSA-N 491.629 3.706 0 40 JHAB CCCOc1ccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 223618138 BJNNBXNVGLKZRQ-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(Cl)cc2)cc1 223740039 QPIGJFAQJNDZGD-UHFFFAOYSA-N 488.993 3.877 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224997738 GXHRCQPWQBGJPQ-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1OC 225293130 ACFISLUPVDJLLJ-ZEQRLZLVSA-N 479.606 3.808 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC4CCN(C)CC4)cc3)ccc21 225734314 QPTHHWXANCOGOB-UHFFFAOYSA-N 461.609 3.747 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccccc3C[C@@H]2C)cc1 226009821 WJEWAONHPAJFML-FQEVSTJZSA-N 464.587 3.906 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 260740987 NFDFEJLXFQWZIO-LJQANCHMSA-N 494.057 3.665 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 260809507 RXHBLAXFAFGSRF-JOCHJYFZSA-N 499.677 3.790 0 40 JHAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408559608 MVDZOQXGYLKPBM-UHFFFAOYSA-N 485.400 3.560 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408642285 NVLBBBDCFIRTFS-IPHXSNPTSA-N 466.921 3.978 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408645423 USNQQSZVMQTBPQ-BULFRSBZSA-N 476.529 3.642 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408655402 HBHWHZIZKWJFEV-WQNDALKBSA-N 458.514 3.655 0 40 JHAB Cc1cccc(C)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 408673034 WEMZYCQDAJBQGZ-NVYVXJCQSA-N 470.525 3.573 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 408837732 MKIHMKRCUXRIKG-FBHQFGEZSA-N 482.989 3.850 0 40 JHAB CCc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1 408926031 NAQHUMBGTCRJKB-UHFFFAOYSA-N 481.593 3.932 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 409006173 YHSXIKNCAQCDNK-UHFFFAOYSA-N 470.522 3.832 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409124705 CEWKJNJBOOPHBR-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB O=C1N/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1Cc1ccccc1 409232870 SPQDWTCUTIQQCP-VGOFMYFVSA-N 454.651 3.743 0 40 JHAB Cn1nc2c(c1NC(=O)CCCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]13)CSC2 604405940 XGQMWLWKMPUKOE-QHCPKHFHSA-N 473.558 3.701 0 40 JHAB biogenic COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cn(C)nc4C)c3N2)cc1OC 647107 CUHCTOWWULDCIT-VQIMIIECSA-N 478.475 3.533 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c1 914633 HZYJDCMPQVZNJZ-NRFANRHFSA-N 468.575 3.717 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 927846 IVZVOLNTSSRXPL-UHFFFAOYSA-N 480.572 3.816 0 40 JHAB COc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 1376288 FYMUSNGLFNLTIJ-AREMUKBSSA-N 499.527 3.712 0 40 JHAB COC(=O)[C@H](C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2314645 CLHYBQBWHQNJNM-ZDUSSCGKSA-N 484.603 3.908 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 2618463 YCDXYPQAYQJGMJ-UHFFFAOYSA-N 453.454 3.932 0 40 JHAB COc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nnc2-c2cc(Cl)ccc2OC)cc1Cl 2619967 IQARYTIBJJGHRL-SNVBAGLBSA-N 496.376 3.934 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 3215607 XHOISEIIRUXFMA-MRXNPFEDSA-N 450.516 3.865 0 40 JHAB CN(CC(=O)Oc1ccc(Br)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 3286903 ROMURGRQNUSKAC-UHFFFAOYSA-N 453.141 3.982 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)cc2)C1 3308675 GEBJXQVMMVFUDR-VAMGGRTRSA-N 484.618 3.878 0 40 JHAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)OCC(=O)N1C[C@@H](C)O[C@H](C)C1 3374432 NENCPTXZYXXIAM-CHWSQXEVSA-N 454.354 3.648 0 40 JHAB C[C@H](C(=O)N1C(=O)N(C(=O)[C@@H](C)[C@H](O)c2ccccc2)[C@@H]2CCCC[C@@H]21)[C@H](O)c1ccccc1 5850421 BCOSTXOXKZBHIP-CDJBNLPZSA-N 464.562 3.828 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 6193122 CWAQCGPBGPDKNX-NRFANRHFSA-N 458.672 3.732 0 40 JHAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)N1CCCC1 6577747 WGVZBUKGTBWTTM-UHFFFAOYSA-N 479.631 3.660 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3cccc(F)c3)c2)cc1 8686501 CZNICRWIDFOAHK-UHFFFAOYSA-N 485.537 3.724 0 40 JHAB COc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)cc1OC 8718616 BGQYYNOEHURLNI-UHFFFAOYSA-N 461.584 3.505 0 40 JHAB O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8942691 BEZQHXKLUFPFFJ-UHFFFAOYSA-N 494.598 3.548 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 8968168 OKDHCZFAZAONNV-IBGZPJMESA-N 453.582 3.998 0 40 JHAB CCCC(CCC)C(=O)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21 9016382 BGHANFWXJLSMQV-UHFFFAOYSA-N 463.504 3.993 0 40 JHAB Cc1ccc2nc(N3CCN(C(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)CC3)nc(-c3ccccc3)c2c1 9019600 VKPOPKZBSRFKMQ-RTWAWAEBSA-N 456.546 3.921 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1Cc1ccccc1 9219146 PQESGAPITMGJJO-HHHXNRCGSA-N 473.529 3.574 0 40 JHAB CC(C)C[C@@H](C(=O)Nc1ccc(N2CCOCC2)c2ccncc12)N1C(=O)c2ccccc2C1=O 9377905 AXVYARKWCHHNFT-DEOSSOPVSA-N 472.545 3.721 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cnn(-c2ccccc2)c1 9412445 JZUQOMUBXSJJHN-UHFFFAOYSA-N 476.514 3.697 0 40 JHAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(OC)ccc4OC)nn23)cc1 9415271 KYOFBKXIOLEQPG-UHFFFAOYSA-N 465.535 3.938 0 40 JHAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)cc1O)OCC3 9429757 XVMLBGNJVIEOGC-XMMPIXPASA-N 475.545 3.534 0 40 JHAB O=S(=O)(c1ccc(SCc2cc3c(cc2Br)OCO3)nc1)N1CCCC1 9468599 XAYSJVDEQZMWNR-UHFFFAOYSA-N 457.371 3.650 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9539457 HSORARCPESFXQG-IAGOWNOFSA-N 478.640 3.793 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCCn1c(C)nc2ccccc21 9604301 VCHJPJVLSSHKAE-UHFFFAOYSA-N 462.575 3.562 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1Cl 9632736 LZSHWKQMPONYAM-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB Cc1nn(CC(C)C)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9632936 XSWFYBHFFCOHGZ-UHFFFAOYSA-N 475.014 3.801 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 9792723 XRIJNYOZMPBTNK-JOCHJYFZSA-N 489.601 3.563 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cccc(Br)c3)cs2)cc1 9828650 OVDHIRPDUXMRBY-UHFFFAOYSA-N 482.381 3.896 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)cc2)C1 9832420 VXQFCCJWODWVGE-ZIAGYGMSSA-N 473.576 3.944 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1 9864633 RGBWVNASXYVJNK-UHFFFAOYSA-N 483.634 3.767 0 40 JHAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1nn(CC(C)C)c(=O)c2ccccc12 9870315 VHFRKNINNJUGGH-UHFFFAOYSA-N 488.544 3.935 0 40 JHAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N(C)C1=O 9974015 DCIQKIAQQBGUHZ-UHFFFAOYSA-N 476.917 3.525 0 40 JHAB CNC(=O)c1cccc(NC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)c1 10035337 XKIZGIPJLXFLSC-UHFFFAOYSA-N 470.986 3.611 0 40 JHAB CS(=O)(=O)Nc1cccc(CNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c1 10548837 WTGKNSYSSJWWFN-UHFFFAOYSA-N 471.604 3.553 0 40 JHAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692443 QCXMHJYKKJHZLU-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB COc1cc(Br)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(C)C)cc2)cc1OC 11055364 NKTOBXOGRHQXQF-UHFFFAOYSA-N 485.400 3.849 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)c3c(C)[nH]c4ccccc34)n2c1 11181119 NYWPSJFGFUHVER-OAHLLOKOSA-N 471.608 3.913 0 40 JHAB Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=S)n3-c2ccc(C)cc2)cc1 12447626 HYSNCSIDZTXBIP-OAQYLSRUSA-N 474.464 3.652 0 40 JHAB CC[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 12471279 RLLZLRZKFZLQHP-HXUWFJFHSA-N 484.601 3.797 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc3c(c2)OCCCO3)c1 12517549 OBWAHQFYSKHFLF-UHFFFAOYSA-N 473.595 3.731 0 40 JHAB NS(=O)(=O)c1ccc(CCn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1 12747246 BBMUYWDZIIQJMA-UHFFFAOYSA-N 451.573 3.579 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3ccccc3)c3ccccn3)C2)cc1 12784618 JBCZQRMHZZIBKE-OAQYLSRUSA-N 465.575 3.724 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3F)CC2)cc1OC 12887246 DWWGECKHSXLUAC-UHFFFAOYSA-N 456.923 3.536 0 40 JHAB C[C@@H](Oc1ccccc1)C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12888940 KXWCJVZZXBUEEZ-HXUWFJFHSA-N 488.588 3.858 0 40 JHAB COC(=O)c1cc(Cl)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 12945448 KTRMILPKULKFEF-UHFFFAOYSA-N 494.997 3.881 0 40 JHAB CN(C)[C@H](CNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1 12997852 PAJGPGSMLDUBML-JOCHJYFZSA-N 462.575 3.549 0 40 JHAB Cc1csc(NC(=O)CSc2nnc3n(CC(=O)N4[C@@H](C)CCC[C@H]4C)c4ccccc4n23)n1 13085832 QPELWXAVKGFODD-IYBDPMFKSA-N 497.650 3.969 0 40 JHAB O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 13141482 VLVDZWSKLXGKAP-UHFFFAOYSA-N 486.924 3.978 0 40 JHAB O=C(COC(=O)Cc1ccc(F)cc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 13149610 GWOSDJJKYCDFDM-UHFFFAOYSA-N 450.422 3.531 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13498654 KCFRSTSTGQIPAY-LADGPHEKSA-N 480.613 3.844 0 40 JHAB 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COc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2I)o1 19928384 ULLRGCMZFFXROS-UHFFFAOYSA-N 497.314 3.993 0 40 JHAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20219630 UXVALKHIGHUYCC-VWLOTQADSA-N 492.572 3.858 0 40 JHAB O=S(=O)(Nc1cccnc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 20457966 HAVBAUGJQBKIBA-UHFFFAOYSA-N 474.383 3.507 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C 21366926 VWDDAFXBRUBKPJ-UHFFFAOYSA-N 481.940 3.583 0 40 JHAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)oc2c1 21523146 SWBWFMQKCSJETB-SFHVURJKSA-N 459.951 3.893 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c(Cl)c1 22514449 HIQBGWBMFLTUIL-UHFFFAOYSA-N 489.775 3.684 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)c1 24590876 FFTRFOLGZWNOLS-UHFFFAOYSA-N 497.573 3.524 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 24609378 OVPWDWDMSFJZCF-UHFFFAOYSA-N 469.651 3.502 0 40 JHAB CC(C)(C)SCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613410 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O=C(NCCOc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 223578578 LVOYSNBPVGFZHM-IBGZPJMESA-N 456.539 3.575 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 223598351 OHETXCFWTPHNII-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 224051388 NWAUXUSMEHQEMI-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccccc2)cc1 224065992 XSFIQDAVWDJIJN-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC2CCCC2)cc1 224068768 ZJNVLBADEYFFSI-IBGZPJMESA-N 491.588 3.548 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224169012 AYUJMTAQVCUWOB-VWLOTQADSA-N 499.677 3.936 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224239697 QJVTZKPNKVEEQP-DEOSSOPVSA-N 487.666 3.828 0 40 JHAB CC(C)Oc1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224678600 WQACDEDJOQZURE-UHFFFAOYSA-N 473.639 3.542 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 224924688 PLUUYWVWONIMJC-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225143308 FRXSGKDGNXBLAD-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1N1CCCC1=O 225159992 MDULEWQQDNUZOL-UHFFFAOYSA-N 461.565 3.580 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)c1 226403942 CACUQEVLHKMITF-KOIZUEJUSA-N 496.563 3.819 0 40 JHAB COc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4cccc(-n5cnnc5)c4)C3)n2)c1 257251107 JPKNUTQYKPDHSJ-LJQANCHMSA-N 456.506 3.878 0 40 JHAB O=C(C1CCN(CCc2ccccn2)CC1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257266797 MEOCNETXYLOXAA-QHCPKHFHSA-N 462.573 3.548 0 40 JHAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2nccs2)CCO1)N1CCCCC1 257284592 PDHJDILNASBABL-JOCHJYFZSA-N 450.004 3.849 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257289605 PZKCWQUADCGTIZ-OAQYLSRUSA-N 473.573 3.567 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408644354 STFGIKFHPGTSOE-BAJOOJPFSA-N 458.514 3.657 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)Nc1ccc(Br)c(Cl)c1 408662858 NWSSZSHVWSFSFC-UHFFFAOYSA-N 465.687 3.551 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2C)cc1 408675625 JWCZPMIIUOBRGA-UHFFFAOYSA-N 484.574 3.551 0 40 JHAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C 408700844 MVHXEBXWBFYPNP-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSCc1ccccc1 408701096 RHHIYEXWBRZINC-UHFFFAOYSA-N 462.637 3.779 0 40 JHAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)c1 409261228 CAGZULVJEIVXHI-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1c(F)cccc1F 409314876 HTKUUVNJPJRJQR-UHFFFAOYSA-N 478.448 3.709 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)c1 409350357 RSOICTUMLVARSD-QGZVFWFLSA-N 495.605 3.912 0 40 JHAB CN(C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)C1CCCCC1 643552942 AMQPLXDVCUYRNX-UHFFFAOYSA-N 455.643 3.781 0 40 JHAB O=C(CCOc1ccc(F)cc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575335 PKGCZTLRHMRAKF-UHFFFAOYSA-N 498.595 3.901 0 40 JHAB CN1CCN(Cc2cnc(N3CCCCC3)nc2)CCOc2ccccc2Oc2ncccc2C1=O 643589361 WFEKPDLLXMWDKL-UHFFFAOYSA-N 488.592 3.621 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1C(=O)Cc1c[nH]c2ccccc12 1848357650 PYUIVBDXWFMLBZ-FQLPYIGMSA-N 485.559 3.564 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc(OC)c1OC 881677 JNQJAHOSKIPYMF-UHFFFAOYSA-N 477.546 3.882 0 40 JHAB CCOc1nc(NC(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)nc(-c2ccccc2)n1 1434685 FVPZJNOYHVOVIZ-UHFFFAOYSA-N 468.322 3.755 0 40 JHAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCCC2)c1 3235277 KMXNPKGFRWYHMK-UHFFFAOYSA-N 482.631 3.738 0 40 JHAB Cc1c(-n2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 3442141 MTSOMVFNRQMJNE-UHFFFAOYSA-N 462.575 3.891 0 40 JHAB Cc1cn([C@@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 4886882 FZDHVUVGQXVYOP-GSDHBNRESA-N 484.552 3.502 0 40 JHAB biogenic CCc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1N1CCOCC1 8709467 WCYXXSAYZIBPEA-UHFFFAOYSA-N 480.590 3.803 0 40 JHAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)O[C@H](C)C2 8723451 VMQGFXJPHBATDB-QGZVFWFLSA-N 487.622 3.902 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CSCc2nc3ccccc3[nH]2)c1 8725250 HQSSWFFKTGKEJE-UHFFFAOYSA-N 498.586 3.950 0 40 JHAB O=C1CCc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc2N1Cc1ccccc1 8840647 RIIJBLUEDHNUMV-UHFFFAOYSA-N 450.516 3.738 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)OC)n2-c2ccccc2)c1 8893319 BRQZXXNHVREYCE-MRXNPFEDSA-N 474.608 3.618 0 40 JHAB Cc1ccc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1S(=O)(=O)N1CCCCC1 9282948 ZRQICQLRKIUKKA-UHFFFAOYSA-N 491.997 3.522 0 40 JHAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(OC)ccc4OC)nn23)cc1 9415167 KVGXTPBVMDREMJ-UHFFFAOYSA-N 451.508 3.548 0 40 JHAB COc1ccc(CC(=O)Oc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9417735 CEPPCVWRHMIHBU-UHFFFAOYSA-N 467.543 3.531 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1 9478249 NDJNGNOMCKACCA-UHFFFAOYSA-N 475.640 3.704 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)cc1 9507272 GNTFWFPQVYIOIB-UHFFFAOYSA-N 473.624 3.726 0 40 JHAB O=C(NCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1sc2ccccc2c1Cl 9638109 NQLHROLCKAWXFX-UHFFFAOYSA-N 462.015 3.926 0 40 JHAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 9662798 PLNGGYNBIDNDIR-QGZVFWFLSA-N 475.574 3.988 0 40 JHAB COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3C(N)=O)[C@@H](c3ccco3)C2)cc1 9671491 ULNNICYQTFPKRE-LJQANCHMSA-N 453.882 3.797 0 40 JHAB CSc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)o2)c1 9707588 PQWWONXUSDPGNF-KRWDZBQOSA-N 488.591 3.510 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)[C@H]1CCCN1C(=O)c1cccs1 9712000 CVNWITBHRGXFKH-LJQANCHMSA-N 473.551 3.931 0 40 JHAB CCCN(C(=O)CSc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@H]1CCS(=O)(=O)C1 9953322 CHNWIIWVWZVZGZ-IBGZPJMESA-N 472.636 3.531 0 40 JHAB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)COC(=O)c1c(C)noc1C 10024002 BERFJJFTZHUENB-UHFFFAOYSA-N 459.524 3.792 0 40 JHAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 10277284 TZRDRHIWKHRAJE-UHFFFAOYSA-N 483.556 3.893 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1F)c1ccco1 12487679 OODNOEINLGMYHN-DEOSSOPVSA-N 475.476 3.832 0 40 JHAB O=C(c1ccc(-n2ccnc2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12754370 HHFOUMOULMNXCW-UHFFFAOYSA-N 498.914 3.691 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)c(F)cc1F 12768069 HMVPTZXLBNCXME-KBPBESRZSA-N 496.532 3.679 0 40 JHAB COc1cc(OC)cc(C(=O)NCC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 12844985 FZHSLLWTKBTVPJ-UHFFFAOYSA-N 451.504 3.620 0 40 JHAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1 12944158 MRPHNGCOCIAZRF-HXUWFJFHSA-N 455.923 3.885 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(CCOC)C(=O)Cn1nnc2ccccc21 13032695 BEMOSRSLGAUYMY-RUZDIDTESA-N 488.592 3.501 0 40 JHAB C[C@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c3ccccc3n12 13085753 HAICYTWTENBBMR-FHWLQOOXSA-N 482.654 3.967 0 40 JHAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 13096190 XACHNVVBXUJFEO-UHFFFAOYSA-N 469.529 3.697 0 40 JHAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13098112 OLUMPXBMOBNINC-JOCHJYFZSA-N 493.917 3.617 0 40 JHAB CCOc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)ccc1O 13153929 GVRCKTDQJDJBPP-FRQCXROJSA-N 458.820 3.548 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1 13501522 LSGDAGARXWOLMM-VWLOTQADSA-N 484.572 3.605 0 40 JHAB COc1cccc([C@@H](c2nnnn2CCC(C)C)N2CCN(c3ccccc3)CC2)c1OC 13505372 NBVVMIZQAGYZMI-QHCPKHFHSA-N 450.587 3.648 0 40 JHAB CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)nn12 13571917 WLXSTKVLJNJGIF-QGZVFWFLSA-N 483.619 3.573 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)[C@H](CCSC)N1C(=O)c3ccccc3C1=O)CC2 13592392 WTMGIUJLLWUJMM-YWZLYKJASA-N 468.575 3.567 0 40 JHAB biogenic Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1 13726201 NCPKRPQZGUGTBT-SFOWLQBLSA-N 490.563 3.685 0 40 JHAB CCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccccc3F)CC1)O[C@@H](C)C2 14139244 WDCOCFRUUBNCRC-INIZCTEOSA-N 477.554 3.692 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)cc1 15019628 AOQXTEIVCZVMSQ-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1cccc(Br)c1 15238303 ZDUPLLMOOWKXNW-OFVILXPXSA-N 495.373 3.879 0 40 JHAB Cc1ccc(-n2nnnc2-c2cnc(NCC(=O)O)nc2-c2ccc(C(F)(F)F)cc2)cc1 16311549 FGOAOUVZCMFKKR-UHFFFAOYSA-N 455.400 3.610 0 40 JHAB COc1ccc(/C=C/c2nc3s/c(=C\C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1OC 16742092 ZQGPRYGLCVEJGT-TVZZREEZSA-N 459.527 3.703 0 40 JHAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccccc2Br)nn1-c1ccccc1Cl 18020034 DBQIZZOUJXOLPO-UHFFFAOYSA-N 489.757 3.668 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1 19818232 CYXYWLMXGPGQLC-FCHUYYIVSA-N 451.523 3.912 0 40 JHAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12 19892034 DBLJFJNBSWLFGP-IBGZPJMESA-N 466.630 3.834 0 40 JHAB COc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC 20043820 OERLMXNDYWRKCK-UHFFFAOYSA-N 468.575 3.908 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 20110190 VERGIJHTXVFKPL-UHFFFAOYSA-N 487.025 3.692 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20111104 ISMAFIARRRZEBK-UNMCSNQZSA-N 485.650 3.828 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1CCN1CCOCC1 20308850 KEKNDDZQJZUXGQ-HXUWFJFHSA-N 459.329 3.977 0 40 JHAB COc1cccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccco3)C2=O)c1 20648348 LSLLLLINDWZJSU-JOCHJYFZSA-N 457.408 3.766 0 40 JHAB CCn1ncc2c(C(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)cc(-c3cccs3)nc21 22281948 AQEGPUYVCMCJQB-FQEVSTJZSA-N 461.547 3.676 0 40 JHAB CC(C)(C)c1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)n([C@H]2CCS(=O)(=O)C2)n1 22407082 KMASQSAJEOBQPU-SFHVURJKSA-N 499.612 3.996 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(O)c(OC)c3)n2)c1 22569795 JUHUBCJYNXBIEX-WEVVVXLNSA-N 470.503 3.737 0 40 JHAB C=C(OCCCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1 22610107 IPJZYEOJCNDKQS-HXUWFJFHSA-N 479.581 3.858 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3sccc3C)c2=O)=N1 22739964 CEGFGUMQMSYAPB-VOSMRYOYSA-N 482.627 3.957 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1OC 23118353 GVFSSOBAIJOEOW-UHFFFAOYSA-N 483.384 3.506 0 40 JHAB O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCC[C@@H](C(F)(F)F)C1 23241041 WLPUVHNNZGIFDS-CJNGLKHVSA-N 483.350 3.793 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)CCCn4c(=O)oc5ccccc54)CC3)n2)cc1 24823516 WJMLMGXIGAZFGI-UHFFFAOYSA-N 489.576 3.510 0 40 JHAB Cc1nc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2n1 28616708 DEEAJHGFZGBYEA-UHFFFAOYSA-N 454.552 3.520 0 40 JHAB COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)cc1 32597969 CSLDQQZKEWBLDE-VKJFTORMSA-N 473.503 3.552 0 40 JHAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)c1 33325877 BKXNLMSUNXNBLL-OAQYLSRUSA-N 466.563 3.737 0 40 JHAB O=c1[nH]c2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2c(=O)n1Cc1ccc2c(c1)OCO2 38652291 RSMDNMPWYUAOAL-UHFFFAOYSA-N 474.860 3.837 0 40 JHAB CCOC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)ccc1Cl 38757004 JDBSZRPDZKZTAU-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB Cc1nc(-c2ccccn2)sc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 40033970 JTUCOXGKAMPTBU-INIZCTEOSA-N 490.463 3.977 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1 40400235 FSHCAFPBUMTBNV-MRXNPFEDSA-N 485.422 3.799 0 40 JHAB Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1C 57607324 OBHSIQZFEJUGJU-QHCPKHFHSA-N 458.566 3.513 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(F)cc(F)c4)c32)cc1OC 61720140 QRFGRPGKESQDCW-HNNXBMFYSA-N 458.417 3.954 0 40 JHAB COc1cc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C)c(C)c3)nc2)cc(OC)c1OC 62006678 NLMCTFCSDQSNTF-UHFFFAOYSA-N 456.520 3.809 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(OC)cc3)n(CCc3ccccc3)c(=O)c21 64817093 PAKBMCXNBCMRNS-UHFFFAOYSA-N 491.617 3.581 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1 67323184 SHMCQANWXXWNMO-UHFFFAOYSA-N 476.320 3.961 0 40 JHAB Cn1cc(CN2CCOC[C@H]2c2nc(-c3ccc(S(C)(=O)=O)cc3)c[nH]2)c2ccccc21 72322005 SCQAMDWWIZFLDS-QHCPKHFHSA-N 450.564 3.545 0 40 JHAB biogenic,in-vitro Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnc1-c1ccc(F)cc1 89741397 ZQHYFRMLHIQINP-UHFFFAOYSA-N 489.598 3.527 0 40 JHAB O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCN(c2ccccc2)CC1 95613841 JMGZVNNOHYWMQN-UHFFFAOYSA-N 489.579 3.923 0 40 JHAB biogenic O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 100686902 WIOYWVNZDWWXOX-QRQLOZEOSA-N 470.957 3.661 0 40 JHAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)cc3OC)C2=O)cc1 101148334 MDFLMIAVBBVGBU-KMDXXIMOSA-N 488.496 3.542 0 40 JHAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 101590135 GQGNBPNPISRPSX-XRXFAXGQSA-N 498.322 3.516 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)ccc2Cl)cc1 102135210 FFQWVHCKISKFLD-IGKBFHKKSA-N 472.950 3.851 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c2ccccc12 222596972 GOJIXGWWYWHVQS-QHCPKHFHSA-N 476.510 3.725 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCCC(C)C)cc1 222962141 ILQDFSQBYQKMJC-LJQANCHMSA-N 456.583 3.835 0 40 JHAB CC(C)(Cc1ccccc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223116343 JUVTZSYYWMUDKH-HSZRJFAPSA-N 450.560 3.780 0 40 JHAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223243327 HNUXGDFWNKPVNZ-FGZHOGPDSA-N 450.564 3.964 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(OCC)cc1 223664304 WXBRZNOTTYKVIH-XZOQPEGZSA-N 450.564 3.807 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223880710 RYBHNPYPSLCGRA-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 224510666 LDIIXTVSCYRJOC-YJYMSZOUSA-N 468.522 3.547 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1 224613487 PCCRFURHLSOOLH-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccccc1F 224755857 OVBZFPXXJIHOCI-UHFFFAOYSA-N 460.502 3.740 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 224954149 BZPCPCZWBXFBIX-HXUWFJFHSA-N 464.584 3.526 0 40 JHAB O=C(Nc1ccc(N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224964680 VAYNSQQAKJFGTE-UHFFFAOYSA-N 459.587 3.997 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 224999627 LHEMNYXLGZQNNN-INIZCTEOSA-N 463.372 3.780 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225557960 VRMDDWVZHUMRNT-IBGZPJMESA-N 477.026 3.605 0 40 JHAB COc1ccc(OC[C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 225610878 PSOIQSDHJRGNGU-MRXNPFEDSA-N 469.003 3.787 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225728743 HKFYRGKRRYUHKN-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB CC1(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)CCN(CCc2ccccc2)CC1 257225239 FFKDPENQRZDLOV-DEOSSOPVSA-N 460.622 3.697 0 40 JHAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2N2CCOCC2)cc1 257233610 GPXYWAOERQZOJU-XTBZXYEFSA-N 479.621 3.839 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 260761374 UASWFXADCAPQIM-LJQANCHMSA-N 494.057 3.665 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O 260838411 RQMSNTMYXPBHMA-RDTXWAMCSA-N 452.960 3.533 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3C)C2)cc1OC 408552248 KLGOBOGBWYEBJV-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB COc1cccc(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 408640277 IHSSZQKHEFKGHE-ZBZZNMDLSA-N 488.540 3.664 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408641143 KRYUQTGRJVTAGM-LSYOMKRCSA-N 496.563 3.507 0 40 JHAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C[C@@H](C)[C@@H]4C3=O)c2)CC1=O 408645478 UVVPSPKFFLFLCM-SBOOETFBSA-N 472.541 3.903 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1Cl 408655936 DNLBBIJCZARVOT-NZKJHGSESA-N 494.975 3.773 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408767145 DSCVTSYHYYSOSR-VLOXRPPESA-N 498.626 3.656 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1 409151580 HVONFYOWQIYYHW-QGZVFWFLSA-N 467.595 3.500 0 40 JHAB Cc1nn(C)c2ncc(S(=O)(=O)N3CC4(CCCC4)c4cc5c(cc4[C@H]3C)OCCO5)cc12 507526439 DNIPXYIXECVHED-MRXNPFEDSA-N 468.579 3.625 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)CC[C@@H]2CCCO2)Cc2cc(F)c(F)cc21 643581322 KZUACRRODFIYTE-IBGZPJMESA-N 451.558 3.721 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1)N1CCC(CO)CC1 643584121 UFPQIIAZPOAPAD-UHFFFAOYSA-N 493.648 3.997 0 40 JHAB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(OC(=O)c3ccccc3)cc2)n2ncnc2N1 703556 OMFRDJSSGHQNSF-QFIPXVFZSA-N 452.474 3.820 0 40 JHAB COc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2nnnn21 936946 NCLHDDRTVXBBOJ-GOSISDBHSA-N 455.316 3.680 0 40 JHAB Fc1ccc(Cn2nnnc2[C@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 1337503 PASGGEPJSHEJRO-QFIPXVFZSA-N 452.534 3.973 0 40 JHAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2345361 QOZYDMKHNIYGMZ-OXJNMPFZSA-N 453.878 3.957 0 40 JHAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccc(Br)cc3)N2C1=O 2487234 CYEZIYRAIFMZRL-HOCLYGCPSA-N 453.358 3.677 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H]2c4ccccc4OC[C@H]2CS3)cc1 2707663 UYNRVXOSBFKQJI-MGPUTAFESA-N 482.583 3.971 0 40 JHAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1cccnc1 3368165 HBXQSKOONQOYAK-XJKSGUPXSA-N 456.597 3.983 0 40 JHAB O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1 3407052 RLUYKZDBKUSVIT-UHFFFAOYSA-N 481.024 3.986 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)N[C@H](C)c3ccccc3)cc2c1 6283193 FZVMQDPOPGFAKI-GOSISDBHSA-N 452.624 3.926 0 40 JHAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)NC(=O)Nc1ccc2c(c1)OCCO2 8758845 QWIPURHWOQLGIQ-UHFFFAOYSA-N 491.323 3.711 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O 8824756 AHJROEYRWTTWPE-UHFFFAOYSA-N 488.544 3.927 0 40 JHAB C[C@@H]1Sc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2NC1=O 9127682 ODZAWQFPGRGNFX-HNNXBMFYSA-N 459.593 3.936 0 40 JHAB COc1cc(CCC(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc(OC)c1OC 9244987 LHXPEIUWKGLVOW-UHFFFAOYSA-N 458.536 3.935 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3c(F)cccc3Cl)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9410928 GZIWXDYNGBILIB-SJORKVTESA-N 468.959 3.525 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N)ccc1Br 9488483 SCJHACNBPLIEFQ-UHFFFAOYSA-N 484.383 3.851 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(Cl)cc1C(F)(F)F 9493205 CTVBXLAXDUYAIK-UHFFFAOYSA-N 499.294 3.863 0 40 JHAB COCCN(CCOC)C(=O)c1cc(Br)c(OCc2ccccc2)c(OC)c1 9509073 HGWMGGAFZBEECA-UHFFFAOYSA-N 452.345 3.772 0 40 JHAB CN(C(=O)/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9514368 KVQZZSWHKWRWOX-RJRNSMGGSA-N 469.994 3.911 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(NC[C@H]4CCCO4)s3)c2C)cc1 9549183 ISPHWTCYORMVNC-QGZVFWFLSA-N 458.613 3.971 0 40 JHAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccc(F)cc1 9763371 DNRIPJZFYFNNQZ-NRFANRHFSA-N 494.523 3.636 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4nc(C)sc4c3)CC2)cc1OC 9779119 QHMBJYNCKYXNCS-UHFFFAOYSA-N 475.592 3.661 0 40 JHAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1 9951286 NYZHKWLRXOPTTN-AOMKIAJQSA-N 486.981 3.984 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 10111550 AYKHJLFKUCVFLO-UHFFFAOYSA-N 477.936 3.540 0 40 JHAB COc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2cc(C)ccc2OC)c1 10300129 XIFGZTUGDJQGJG-UHFFFAOYSA-N 480.586 3.792 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCCN2CCCC2)cc1)c1cccc(Cl)c1 10450182 VFKVWCHUYGSEDN-UHFFFAOYSA-N 450.004 3.522 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)CCCc3nc4ccccc4c(=O)[nH]3)CC2)c(OC)c1 11918396 MHMKXBKMDSBZBS-UHFFFAOYSA-N 463.534 3.588 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)s1 12140659 RMSWENKUVVCVDL-UHFFFAOYSA-N 493.661 3.584 0 40 JHAB Cc1ccc(C2=CCN(C(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 12396228 UEXZRTHORZDEKA-UHFFFAOYSA-N 468.497 3.878 0 40 JHAB NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 12473595 CGLLZLMJMVRBKA-HXUWFJFHSA-N 499.543 3.549 0 40 JHAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(Cl)cc1 12580338 QKTAQPKTYFALIY-OAQYLSRUSA-N 490.988 3.519 0 40 JHAB CC(=O)N[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 12620109 HBFLXWYRKAFUOU-WHLCRQNOSA-N 469.541 3.756 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](Cc3ccccc3)N(C)C)c2)cc1F 12779114 GKJNDTDBAAGFKD-QFIPXVFZSA-N 469.582 3.838 0 40 JHAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)Nc1ccccc1S(=O)(=O)C(F)F 12781195 AYSGONOOJUFVSU-JXMROGBWSA-N 468.482 3.841 0 40 JHAB CCN(CC)CCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O 12989667 CKQZLSJFLZURCN-UHFFFAOYSA-N 464.635 3.805 0 40 JHAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 13164217 FWRLSXBZVZHQTH-SFHVURJKSA-N 472.231 3.721 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCCC3)cc2c1 13496060 UPGXANUPUMRFKR-VWLOTQADSA-N 486.576 3.874 0 40 JHAB COc1cc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 13503937 AVRQSMKJBCPIJD-DEOSSOPVSA-N 478.597 3.726 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 13678429 NJXXHNMGZHBILZ-JOCHJYFZSA-N 485.949 3.893 0 40 JHAB COc1cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)cc(OC)c1OC 13944670 WQDBIPMFTQZKGP-KRWDZBQOSA-N 451.523 3.532 0 40 JHAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccc2c(c1)OCCO2 13946238 KVLKWXNPNWLVFH-UHFFFAOYSA-N 489.878 3.505 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OC 14200080 SFOSYNCXOCBDKP-UHFFFAOYSA-N 492.528 3.765 0 40 JHAB CCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 16678330 DECCCTJJJCZZMR-UHFFFAOYSA-N 484.449 3.970 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1 16689540 DLXOTGCBJHRJEK-IBGZPJMESA-N 491.598 3.938 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 17824442 WFQNRCWTFQELSA-MRXNPFEDSA-N 474.487 3.570 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1OC 20005706 FRPJJTQXAUOHFI-GBXCKJPGSA-N 496.629 3.731 0 40 JHAB O=C(c1coc(=O)c(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20264050 ILEHVVZENNGOGD-UHFFFAOYSA-N 453.336 3.950 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2cccnc21)Nc1ccccc1C(F)(F)F 20356839 YUFJXXMZAJWXGO-UHFFFAOYSA-N 488.853 3.917 0 40 JHAB O=C(COCc1cc(-c2cccs2)on1)NCCCN1CCN(c2cccc(Cl)c2)CC1 20437406 PGXJLDKYNNYEDC-UHFFFAOYSA-N 475.014 3.902 0 40 JHAB CS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)ccc1Cl 21404476 AGOLTODIICBMAO-UHFFFAOYSA-N 479.938 3.971 0 40 JHAB C[C@H](Sc1ccc2ccccc2c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 23430993 OCKVPGCZBYYOOJ-KRWDZBQOSA-N 456.589 3.980 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(NC(=O)c3cccs3)cc2)N2CCOCC2)cc1 23935430 LQGVXWIRKOMLRM-QFIPXVFZSA-N 465.575 3.812 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110506 VZIXMWNVAYWIRU-CYBMUJFWSA-N 471.362 3.903 0 40 JHAB COc1ccc(OC[C@@H](C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 30754485 AJGOVZVWRJLOSB-MRXNPFEDSA-N 470.522 3.594 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1)c1ccc2c(c1)OCCO2 30869712 UFZDNQVSHHTUBK-NRFANRHFSA-N 476.595 3.526 0 40 JHAB CC(=O)Nc1ccc2c(COC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)cc(=O)oc2c1 32035266 DRWBALALZZXVNY-UHFFFAOYSA-N 457.866 3.852 0 40 JHAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1 32882172 SSTDVGHTRDDVOT-XMMPIXPASA-N 467.953 3.986 0 40 JHAB COc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)c(OC)c1OC 35425785 NJBNDGBIYRRYTA-SFHVURJKSA-N 462.510 3.680 0 40 JHAB biogenic,in-vitro CSC[C@@H](NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)O 36576665 LKJMJCPFBMOFLA-GOSISDBHSA-N 497.569 3.875 0 40 JHAB biogenic COc1ccc([C@H](CNC(=O)c2ccc(OCC(N)=O)c(OC)c2)c2c[nH]c3ccccc23)cc1 39994150 PYJOWUVXTYWYOR-NRFANRHFSA-N 473.529 3.611 0 40 JHAB COc1cc2ncn(CCCC(=O)OCc3csc(-c4ccco4)n3)c(=O)c2cc1OC 40040767 PUXVWEUGPJIKBR-UHFFFAOYSA-N 455.492 3.654 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4cc(Cl)c(Br)[nH]4)CC3)n2)cc1 40118677 ILJGUTUQZUYQLS-UHFFFAOYSA-N 464.751 3.747 0 40 JHAB O=C(N[C@@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)o1 40153041 KGRGBRZBNWXZFR-NRFANRHFSA-N 494.573 3.750 0 40 JHAB O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 44844177 QBMKTUASEWYSDB-UHFFFAOYSA-N 485.831 3.961 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccc(F)cc4)no3)c2=O)cc1 48985839 CHIIPGDKVXBFQJ-UHFFFAOYSA-N 464.478 3.519 0 40 JHAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357843 PZVIFQAIICIPQR-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589573 HTQNWSNZKNIUNV-QFIPXVFZSA-N 480.613 3.587 0 40 JHAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1 62590159 FKPAHDNMPRXOEW-UHFFFAOYSA-N 485.997 3.971 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccc(F)cc5Cl)nc34)n2)cc1 67219121 HHFXHWMREGDFNZ-UHFFFAOYSA-N 492.898 3.630 0 40 JHAB O=C1C[C@@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 100097300 YZOKDNPLBRUGAI-LJQANCHMSA-N 467.875 3.688 0 40 JHAB O=C1C[C@@H](N2CCN(CCOc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 102835433 AYOIPZYPPGWZFV-HXUWFJFHSA-N 497.901 3.567 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 108119977 DJZDPVMIXLPFQB-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1OC 113935528 ABMXROYVKNOXJA-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1Cl 223131896 QWJAFPNBPNCOMG-DHIUTWEWSA-N 486.016 3.970 0 40 JHAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223153504 NWPQEMCKMOCRJG-RPBOFIJWSA-N 477.634 3.576 0 40 JHAB COC(=O)CSc1nnc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)s1 223382770 WUGDTSKODXIDIP-UHFFFAOYSA-N 454.577 3.614 0 40 JHAB O=C(NCCOc1cccc2ccccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223531099 AZJWOXRWJJAJLH-AREMUKBSSA-N 488.565 3.991 0 40 JHAB Cc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)cc1 223658105 IHXANKCXJUAEMZ-UHFFFAOYSA-N 470.595 3.867 0 40 JHAB O=C(NCCOc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 224104510 OUPJGOJAPAZSSU-UHFFFAOYSA-N 457.379 3.977 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)ccc21 225120412 KRVMKGQMISZERH-MRXNPFEDSA-N 494.038 3.917 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21 225160591 WAJJQROEMCPHQR-UHFFFAOYSA-N 473.620 3.824 0 40 JHAB Cc1ncsc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1 257230816 GEBKEENWEOUASI-UHFFFAOYSA-N 491.057 3.570 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccccc3OC)Oc3cc(C)ccc32)cc1 260741056 DYVUTJYPJAXYOV-AVRWGWEMSA-N 496.585 3.846 0 40 JHAB CCOc1cc(C=O)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 408600174 WGMAHFABICLZME-UHFFFAOYSA-N 452.429 3.771 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408651935 BUOWDPYBMIHHLQ-QDGJQWLKSA-N 466.921 3.979 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)c(C)c1 408673117 WLMTYONYJLHUDD-VCZXHFHPSA-N 472.541 3.964 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)cc1 409093345 YUSVFMHTQFZPNG-OWXSRONMSA-N 497.576 3.588 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)CC1 409114209 DQBFVPFNSLOHMC-UHFFFAOYSA-N 464.031 3.887 0 40 JHAB Cc1nc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)sc1C 526052638 HTPZXJLFTHBWKD-GFCCVEGCSA-N 456.399 3.926 0 40 JHAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4ccnc4)c3)CC[C@@H]2O)c1 585282139 YDCHHUPHTUCTSX-UIOOFZCWSA-N 486.012 3.691 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccc3ccccc3n2)CC1 642326125 SFYBOAWHHVNFJO-UHFFFAOYSA-N 498.608 3.949 0 40 JHAB CS(=O)(=O)c1ccc([C@H]2CN(C(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)CCO2)cc1 1641227547 WXLMHNOYZKNBPZ-XUVXKRRUSA-N 464.381 3.556 0 40 JHAB CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC3CC(c4ccccc4)C3)cn2)CC1 1670280812 ZZIDXSCEMPMIKI-UHFFFAOYSA-N 452.559 3.601 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cc(Cl)ccc1Cl 628628 BZLHJOKSXGJVPH-UHFFFAOYSA-N 476.813 3.762 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 1200852 MONIZKDGSOVJSD-FQWPPLDYSA-N 455.539 3.775 0 40 JHAB CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1258128 FLMXILQEYWZKLE-QGZVFWFLSA-N 498.630 3.907 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccc(Cl)c3)n2)cc1 1372834 BJLSHNRMHSTRAE-UHFFFAOYSA-N 462.897 3.893 0 40 JHAB COc1cc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)cc(OC)c1 2691459 GUBOJCRYPTWJHW-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB COc1ccc(CCNC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)cc1OC 2716511 SPTARSHDNPNDJP-UHFFFAOYSA-N 492.547 3.779 0 40 JHAB O=C(CSc1nc2ccccc2c2nc(CCN3CCCCC3)nn12)NC1CCCCC1 2968874 IIROVXQATGQIQZ-UHFFFAOYSA-N 452.628 3.847 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1 3215300 MLAWWNPGKHFRFV-INIZCTEOSA-N 450.516 3.850 0 40 JHAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1CCc2ccccc21 3544765 RWFBUYCYIYECDJ-INIZCTEOSA-N 476.982 3.649 0 40 JHAB CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3S[C@@H](C)C(=O)N32)ccc1OC(C)=O 3636580 GHVQXCCZTBDHGH-VBKZILBWSA-N 460.552 3.858 0 40 JHAB COc1cc(Br)c(OC)c([C@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c1 4100908 QLIMQLORTCABHO-LJQANCHMSA-N 475.339 3.880 0 40 JHAB COc1cc2c(c(OC)c1OC)C1=C([C@H](NC(C)=O)CC2)[C@@H]2C(=O)[C@]3(OC)[C@H]([C@H]12)C(C)(C)C3(C)C 4972224 NFWTUQBFMAWYOY-FYFQRCMOSA-N 483.605 3.813 0 40 JHAB O=C(COc1ccccc1F)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607108 WRFXGRXSDNDJGT-UHFFFAOYSA-N 494.504 3.542 0 40 JHAB CCCN1C(SCC(=O)NCCc2ccc(Cl)cc2)=NS(=O)(=O)c2ccccc21 8757197 DLTXQCWJKSHECH-UHFFFAOYSA-N 452.001 3.707 0 40 JHAB CCCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(S(N)(=O)=O)ccc21 8826117 SWTGUEVLFPJGKS-UHFFFAOYSA-N 476.668 3.661 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cc(Cl)c2c(c1)OCCCO2 8848686 NBGVJTCTUOOOMO-UHFFFAOYSA-N 478.998 3.535 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)Nc4ccc(N5CCCC5=O)cc4)c(=O)c3s2)cc1 8879706 QTALWNSTUXXNGD-UHFFFAOYSA-N 474.542 3.899 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccc4c(c3)OCCO4)c2)c(=O)n(-c2ccccc2)n1C 9056300 RPZWIFJQONSGLS-UHFFFAOYSA-N 498.539 3.689 0 40 JHAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)C12CC3CC(CC(C3)C1)C2 9077088 QQESNZKSJFMXOP-DUXBZUBYSA-N 455.576 3.835 0 40 JHAB COc1cccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)c1 9094941 ZRXAAGUWHLFXPL-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB C[C@H]1CSC(N(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c2ccc(Cl)cc2)=N1 9125132 MCIQYDSTMZJTTR-FPTDNZKUSA-N 456.955 3.632 0 40 JHAB CCC(C)(C)c1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191097 MGFBZQAYKPDQPS-GOSISDBHSA-N 483.638 3.764 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C[C@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9255147 SWFIZFCOOAACMA-NHCUHLMSSA-N 499.658 3.621 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)s2)s1 9367092 MEMAEAKOFVSDEO-UHFFFAOYSA-N 496.599 3.912 0 40 JHAB Cc1cc(Br)cc(Cl)c1OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 9373261 RGXJAUNCQCZHSO-UHFFFAOYSA-N 474.760 3.651 0 40 JHAB CC(C)c1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 9411047 OYCVCZRYARZNJW-NHCUHLMSSA-N 458.605 3.628 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1nc2ccccc2s1 9455526 IWFVWZXYVQEWKO-MRXNPFEDSA-N 458.609 3.540 0 40 JHAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)C(C)C)cc1 9513064 MJJAGZMEWZEEHQ-QHCPKHFHSA-N 471.623 3.871 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)sc(C)c1CC 9593463 YAGFWYJJJWZALR-HSZRJFAPSA-N 457.552 3.591 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)cc1 9616829 LHTRSRSAHSZFEK-UHFFFAOYSA-N 477.521 3.815 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)CC1 9668476 JSJZNECKKDMCOT-UHFFFAOYSA-N 483.565 3.526 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C[C@H]2OC(=O)c3ccccc32)cc1 9984869 AAAGMRHNCFAHRG-JOCHJYFZSA-N 450.516 3.748 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1cc(OC)c(=O)cc1CSc1nnc(C)s1 10254809 HWLPIYRZWMTJPJ-UHFFFAOYSA-N 466.972 3.610 0 40 JHAB C[C@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)N1CCOCC1 12402074 LYWLWWPRLMOEMM-FDJWOJMMSA-N 459.473 3.730 0 40 JHAB NC(=O)Cc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)s1 12568870 FQUQDUCNRJZLEE-OAHLLOKOSA-N 477.011 3.842 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12590519 DUNDJHHFVZWMMI-XMMPIXPASA-N 485.650 3.512 0 40 JHAB COCCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nnc1-c1ccc(Cl)cc1 12761862 SCAVAURRCYAUQY-UHFFFAOYSA-N 488.953 3.907 0 40 JHAB CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 12795182 GFNWXKDHTKAJRU-UHFFFAOYSA-N 482.675 3.793 0 40 JHAB Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCOCC4)nc3c2=O)c1 13037120 FBKOYAFBHPZUGF-UHFFFAOYSA-N 475.574 3.612 0 40 JHAB O=C(CN1CCN(C(=O)COc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 13075644 PPCMNQBVQHYBCO-UHFFFAOYSA-N 455.864 3.521 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)NCCC1=CCCCC1 13097814 DWZQUVPDEXZBJM-LJQANCHMSA-N 462.612 3.722 0 40 JHAB O=C(O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3nc4ccccc4c(=O)[nH]3)nc2c1 13138440 DJXSKQMZYYPQQV-UHFFFAOYSA-N 470.510 3.672 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500654 VDELKYMHKHREIO-XMMPIXPASA-N 480.613 3.918 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1 13501253 ALVMZAXXSKAHQL-UHFFFAOYSA-N 464.614 3.982 0 40 JHAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCCc2ccccc21 13669252 IWJAOBMLHZKICL-UHFFFAOYSA-N 464.543 3.633 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13678102 ZDGZXWJTBRJWIU-XMMPIXPASA-N 493.585 3.561 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 13689431 ZYDJWCHSNJXKHT-ZASNTINBSA-N 490.563 3.685 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)Nc1ccc(NC(C)=O)cc1 13693214 ALDPOLDRPUBIDH-DENIHFKCSA-N 455.536 3.649 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716516 IDPYWIDQCBEZTG-QFIPXVFZSA-N 457.596 3.723 0 40 JHAB COc1ccc(NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Br)c(OC)c1 14227934 OCZGXPXACDPBOD-QGZVFWFLSA-N 467.385 3.957 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N3CCC[C@H]3c3cccs3)c2c1 14241664 ISKWAHPIZQUQCI-IBGZPJMESA-N 459.593 3.597 0 40 JHAB Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc5c(c3)OCO5)C4=O)CC2)s1 14993682 QFCQAIGASVTKFW-UHFFFAOYSA-N 475.570 3.904 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(Br)c2)cc1Cl 16692700 HLJXYRFSYXFVCT-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)C[C@@H](C)C2)s1 17287116 AVDZCKYEBMJCIM-IYBDPMFKSA-N 456.655 3.950 0 40 JHAB Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)sc2c1 18097991 BEMUGOMPQYAKAT-IYBDPMFKSA-N 459.593 3.963 0 40 JHAB CCc1nn2c(nnc3c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 19962754 NMVYVHVQPUFSOX-UHFFFAOYSA-N 475.480 3.823 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004317 QKFJNEQHIGPGRX-RUZDIDTESA-N 480.630 3.869 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c(Cl)c1 20023393 MNTOUUOWUBHWMI-OAHLLOKOSA-N 485.002 3.692 0 40 JHAB CCOc1ccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 22523504 VRKIUSGJQAEMNZ-UHFFFAOYSA-N 498.601 3.956 0 40 JHAB COc1ccccc1C(=O)N[C@H](C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)C(C)C 23791791 MUJRLLHKJUWBJE-FQEVSTJZSA-N 450.004 3.509 0 40 JHAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 24601199 JMLUAJHPGUKENU-HXUWFJFHSA-N 462.516 3.902 0 40 JHAB COc1ccc(Nc2nc(CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)cs2)cc1 24971479 LYHJRXGVHPYDSO-IBGZPJMESA-N 475.640 3.700 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1)c1cc(-c2cccc(Cl)c2)[nH]n1 25067402 CLRVLSHCIQEMGG-UHFFFAOYSA-N 458.849 3.823 0 40 JHAB C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)o1 29885129 YQPIJBDOKQKHBY-KDOFPFPSSA-N 452.523 3.741 0 40 JHAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCC(c1ccccc1)c1ccccc1 32092245 WAXNZGWTNUGUFL-QHCPKHFHSA-N 485.540 3.769 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCC[C@H](C)C3)n2)cc1 32615993 WVYBGHQNYFSSDI-QFBILLFUSA-N 482.606 3.647 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1F 33760802 ZAJQDJSFCXWTAR-SECBINFHSA-N 480.153 3.656 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 35392967 GTZHFFREYAVQGR-QHCPKHFHSA-N 478.574 3.703 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cc(Cl)c(N)c(Cl)c1 40019967 FRZJUBYJFGBEOX-LJQANCHMSA-N 488.393 3.679 0 40 JHAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 40149840 DUZNUHNKCRRCFS-JTQLQIEISA-N 464.794 3.598 0 40 JHAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1Cl)CC(=O)N2 40390403 UKYXJSOGYRRRFT-QWRGUYRKSA-N 450.326 3.520 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC[C@H]3C)c2)C[C@@H](C)O1 46809681 ODSQAJJGJCYUEA-VSKRKVRLSA-N 499.677 3.789 0 40 JHAB Cc1cc(C)cc(-n2ccnc2SCC(=O)NS(=O)(=O)c2cccc3ncccc23)c1 65567059 YLEBYMTWLZOEQA-UHFFFAOYSA-N 452.561 3.635 0 40 JHAB CCn1c(CC(=O)Nc2cccc(C)c2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 72191829 XAGOPWHUJDWQDF-UHFFFAOYSA-N 458.613 3.900 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccc(N2CCCC2=O)cc1 78239605 AYRKLSBDQPBMMH-XMHGGMMESA-N 469.950 3.933 0 40 JHAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(C(=O)OC)ccc21 100877238 RTQGBMRQHVPWEK-XDOYNYLZSA-N 477.336 3.556 0 40 JHAB C/C(Cl)=C\CON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C[C@]4(Cl)C(Cl)=C3Cl)[C@@H]2C1=O 104158870 IZOGVHQYSJNDAP-AZHJOFPMSA-N 473.567 3.737 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Br)c2O)C1=O)N1CCCCC1 106757678 BJPJWOGVKVVSJN-QPEQYQDCSA-N 459.749 3.857 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222687210 KTJLMQLLPLLGPF-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222969516 UINMCIMCTMOACE-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCC2)cc1 224073153 HWVHKMPGTZUHSB-SFHVURJKSA-N 452.551 3.833 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 224997628 SYJBCBIKHNQLEL-UHFFFAOYSA-N 457.596 3.649 0 40 JHAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 225042846 RJLCXWSSVXETBF-UHFFFAOYSA-N 491.657 3.944 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)ccc21 225148563 AUWCABKXZXGOMV-CYBMUJFWSA-N 451.545 3.576 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2ccccc2O1 225259805 KGCMDFCPMAGPOV-JOCHJYFZSA-N 472.607 3.828 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225456267 MQTYXRDDFUAHDS-HNNXBMFYSA-N 480.362 3.726 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225490749 NMAIXFGVZPJGJW-NRFANRHFSA-N 460.571 3.953 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccnc3)C2)ccc1Cl 257304856 SNKKBXJHVUFZQQ-VWLOTQADSA-N 458.002 3.954 0 40 JHAB O=C(CN1CC[C@@]2(CCCN2Cc2ccccc2)[C@@H](O)C1)Nc1ncc(Cc2ccc(F)cc2)s1 257306865 SWIHBHGMXAAWPY-IGKIAQTJSA-N 494.636 3.913 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261028034 WTTPYFWECIAPQT-XXBNENTESA-N 491.629 3.622 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCc1ccccn1 408557764 OTBKHKYTCGSANO-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(c2ccccc2)CC1 408559736 YEJOLQSHGCRLPS-HSZRJFAPSA-N 463.603 3.589 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 408585573 ZWYWSDAFXCUFQM-UHFFFAOYSA-N 457.483 3.602 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408639628 GJPSNOOVRINXQS-FHQRFLIISA-N 476.504 3.628 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1ccccc1Cl 408663475 PTPWKNZGBCYRDZ-PBFVBANWSA-N 452.894 3.671 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 409408908 FBQUYWIVXPEEQT-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB CC(C)c1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1 585280252 LAMFGFHDDHVXLF-HHHXNRCGSA-N 483.584 3.867 0 40 JHAB COc1ccc(C(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)cc1CN1CCCC1 643553692 CVLSEOQXVAEUFO-UHFFFAOYSA-N 478.637 3.622 0 40 JHAB Cc1ccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)c(C)c1 1549167685 RFLCJZIRNYYAEI-DEOSSOPVSA-N 459.590 3.768 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc1Cl 979884 PYZWXGKQLCUOLW-QPEQYQDCSA-N 462.307 3.535 0 40 JHAB Cc1cc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(F)cc2)no1 1443887 ZUQXBLZMUUUWGX-IBGZPJMESA-N 470.501 3.835 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1 3312801 JHTKHRIFQQFGCF-UHFFFAOYSA-N 487.541 3.781 0 40 JHAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)c1 3392214 BFQPRYLQISTWGW-UHFFFAOYSA-N 476.913 3.963 0 40 JHAB O=C1Oc2ccccc2[C@@H]2c3sc(=O)n(Cc4ccc(Cl)cc4)c3S[C@@H](C(=O)O)[C@H]12 4199601 YFCDOHBPQXKUCG-ZMSDIMECSA-N 459.932 3.838 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4ccc(OC)c(OC)c4oc3=O)c2c1 8878270 XDJVDTFSFDFPQL-UHFFFAOYSA-N 450.491 3.510 0 40 JHAB biogenic CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9056549 GBLGOXPTFNAXMV-UHFFFAOYSA-N 498.674 3.908 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C)cc1 9129402 BLZOYZZMXVFFQB-UHFFFAOYSA-N 498.557 3.957 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cccc(Cl)c2)cc1 9356078 NMXAHIOUDOUSQL-UHFFFAOYSA-N 485.949 3.529 0 40 JHAB Cc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1C 9406725 LIHMSHGBPYMJDZ-UHFFFAOYSA-N 453.905 3.506 0 40 JHAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)c4ccc(Cl)cc4)nn23)cc1 9578665 DSIPCSLMRPWMTL-UHFFFAOYSA-N 481.965 3.734 0 40 JHAB Cc1c(NC(=O)COc2ncnc3sc4c(c23)CC[C@@H](C)C4)c(=O)n(-c2ccccc2)n1C 9588626 QKTYZBGAQOMGRO-CQSZACIVSA-N 463.563 3.631 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(F)cc3)s2)c1 9600189 DYXMSWZJCDGHHQ-UHFFFAOYSA-N 459.528 3.548 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NC(=O)NCc1ccco1 9631757 OMOBUUNVPWCOCO-UHFFFAOYSA-N 465.510 3.844 0 40 JHAB Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1 9739773 OOEVAIIUVMWVMO-UHFFFAOYSA-N 492.600 3.701 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccccc1C(=O)NC[C@H]1CCCO1 9780451 SYHFDZMWTNKXBX-DLBZAZTESA-N 452.580 3.837 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)n3C)[C@@H](c3ccco3)C2)cc1 9797620 LVRWVMSONAXFKZ-HXUWFJFHSA-N 474.546 3.949 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCCc3ccc4c(c3)OCCO4)ccc2Cl)C1 9813314 OWUOTIZTNKIYAB-MRXNPFEDSA-N 478.998 3.504 0 40 JHAB CC(=O)Nc1nc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)cs1 9957132 PJIDXXREYGRMFX-ZDUSSCGKSA-N 462.622 3.833 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2F)cc1 9972505 QFDKPGVHPARFRR-FGZHOGPDSA-N 479.460 3.917 0 40 JHAB CC(C)c1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccccc2)cc1 10277203 OQCBYHXRMGHDHG-UHFFFAOYSA-N 457.640 3.998 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2ccccc2C(=O)NC2CC2)cc1 10756262 BJRKSTRIKZVVHC-UHFFFAOYSA-N 458.518 3.890 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(F)c4)on3)cc2)n1 11915633 URPBYEWXFVRSFP-UHFFFAOYSA-N 467.482 3.941 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nnc2N2CCOCC2)c1 12642394 NQRJWNGJOZXDAI-UNMCSNQZSA-N 469.655 3.940 0 40 JHAB CCc1cc(=O)oc2c(C)c(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)ccc12 12661734 VURDKQZUBRIHMD-QFIPXVFZSA-N 474.513 3.650 0 40 JHAB biogenic O=C(c1cccs1)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CC1 12681070 BKVBYXUPOGAYDJ-UHFFFAOYSA-N 452.555 3.940 0 40 JHAB COc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1 12854218 RAAJLJIBAKJBRG-UHFFFAOYSA-N 460.577 3.533 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)NC1CCCCCC1 12859936 CZUBIFUMONLYEZ-UHFFFAOYSA-N 481.968 3.504 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1 12872784 HGRJFFISGDVXTD-INIZCTEOSA-N 497.539 3.979 0 40 JHAB CCOc1ncccc1C(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 12983188 SPGCRXFYDZKIDN-UHFFFAOYSA-N 470.879 3.549 0 40 JHAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(OCCC(C)C)cc3)cc2)C1 13001392 JIELQEFFZCGRQX-FQEVSTJZSA-N 488.606 3.938 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508806 PSDQWZFKNFBYOR-SANMLTNESA-N 471.561 3.585 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13583267 PKCWBHUSFYLPKE-UHFFFAOYSA-N 477.630 3.793 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 13881139 YAVMGCLPAKLSFU-UHFFFAOYSA-N 492.384 3.922 0 40 JHAB COC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)C)cc2)c2cc(Br)ccc21 13899129 QXLRGNLZBORFAL-JOCHJYFZSA-N 460.324 3.553 0 40 JHAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)N[C@H]1CCS(=O)(=O)C1 13930248 NVQZVTGWHZBRKY-FQEVSTJZSA-N 498.674 3.923 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 13943730 VVUOHQAFRZFDPA-UHFFFAOYSA-N 457.596 3.716 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 14261081 FAFPYCGEEIOTQG-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB COC(=O)COc1ccc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 15012212 QMFFOSXHBVKYRN-NVNXTCNLSA-N 465.687 3.752 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 15603333 QCJWAPZACRJMOY-JOCHJYFZSA-N 464.534 3.738 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccc(C)cc2)cc1OC 16292569 SSXGTUGCBJLGQX-WAOWUJCRSA-N 458.580 3.512 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 18244763 QGCOGNJUWUZHGA-ZPMCFJSWSA-N 476.529 3.642 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1ccccc1 22757761 PPZUREDJQCTIFP-YMFQVDJJSA-N 497.414 3.869 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(-n4cncn4)nc3)ccc2Cl)cc1 23055515 MJYBNADSHJJFNJ-UHFFFAOYSA-N 498.952 3.768 0 40 JHAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1nc2ccccc2c(=O)[nH]1 23630329 LGEFAVCVTBKVGG-AWEZNQCLSA-N 475.954 3.669 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2c(C)cc(=O)oc2C)cc1OC 26012320 URPIBIMCXJJTJO-GOSISDBHSA-N 496.541 3.870 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 27567934 MXBMVYIDKNEORS-HHHXNRCGSA-N 495.551 3.725 0 40 JHAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 30852841 UWIUSMRRPBQHLN-UHFFFAOYSA-N 468.978 3.736 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 30853688 LSDRRUJDDBHGDQ-UHFFFAOYSA-N 497.411 3.647 0 40 JHAB COc1ccc(CN(C)C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)c(OC)c1 32744526 DNONNVXKNALTIH-UHFFFAOYSA-N 461.440 3.849 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Sc1ccccc1 35526392 SFEYIYWOKYAQSY-UHFFFAOYSA-N 473.645 3.844 0 40 JHAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)Cc3csc(NC(=O)Cc4ccccc4)n3)nc21 38575674 SELJJXQWTYWTRA-OAHLLOKOSA-N 470.576 3.555 0 40 JHAB CCOc1ccc(CN(C)C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 39534977 SUOMFCIFQWDXMB-NDEPHWFRSA-N 471.557 3.734 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccncc4)nc23)cc1 40484817 CDMXKNKFQRNTQK-UHFFFAOYSA-N 467.485 3.527 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)NCc1ccc(F)cc1Cl 44839830 PMSJHSGEIAJBLZ-UHFFFAOYSA-N 465.912 3.515 0 40 JHAB CCc1ccccc1O[C@H]1C(=O)N(CCCCN2CCOCC2)[C@@H]1c1cc(OC)ccc1OC 48237316 ICJLJAQZPGMOQV-CLJLJLNGSA-N 468.594 3.710 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4c5cc(-c6ccccc6)nn5ccn34)CC2)cc1 49001681 NBXVZVGWSGEWOR-UHFFFAOYSA-N 493.571 3.528 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426523 GBMGOGGOFXMATO-QGZVFWFLSA-N 465.550 3.550 0 40 JHAB CC(C)[C@H](C)NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 58158509 FHCBJFAYFGGFCT-KRWDZBQOSA-N 475.586 3.639 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1OC 67322889 OIONJPTVDAIMEE-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1ccc2ccccc2c1 72280022 BNNKCNPJMNKXNP-UHFFFAOYSA-N 451.530 3.773 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(OC)ccc21 100821056 DRAYFEPAIYYJTH-FCQUAONHSA-N 459.593 3.647 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Cl 106765503 ZFIWKIMLFHSYFF-DHDCSXOGSA-N 487.361 3.594 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c2ccccc12 222627857 ADCKMQLIOZAJFQ-UHFFFAOYSA-N 472.588 3.891 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n1CCCN1CCOCC1 222914394 MDVGECCXIQOJBS-DNQXCXABSA-N 455.672 3.851 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1I 223768936 DJGLNVWKRSEEQE-UHFFFAOYSA-N 475.348 3.781 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCC2)c1 224592795 XTFZAQORORDPNA-UHFFFAOYSA-N 463.603 3.794 0 40 JHAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 224626694 GPIJYTDSCSSVKL-FQEVSTJZSA-N 494.373 3.656 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 224712729 UJTXOVJCUHEKTQ-UHFFFAOYSA-N 498.601 3.617 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225236801 YVQHVXZNAWJAMB-MSOLQXFVSA-N 467.541 3.534 0 40 JHAB COc1ccc(OC[C@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225319326 KJTSRWRAYFJLOD-WPGBELRESA-N 480.517 3.660 0 40 JHAB CC(C)NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225889256 WPWDKEUDYWYKQO-UHFFFAOYSA-N 453.660 3.878 0 40 JHAB CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(F)cc1 226083383 VXWYFOCYDPRLIH-CQSZACIVSA-N 455.349 3.652 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)c3)CC2=O)cc1 226402245 XMPUUVORNXDGFY-NTTOXBOUSA-N 482.536 3.511 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230389 QMWSLUVQCDFLSI-TZKYFUQOSA-N 480.536 3.971 0 40 JHAB CC(=O)Nc1cccc(-c2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)c1 408636585 AOCSGXIYQFIQAG-UHFFFAOYSA-N 493.330 3.766 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@H]2C1 408639962 HPPAYNBORGGIHZ-DJDZNOHASA-N 464.493 3.710 0 40 JHAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408650836 CCCQGZDYVWPLCH-IBGZPJMESA-N 460.486 3.551 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 408653036 HFFOBHYCCBAYSD-HXUWFJFHSA-N 466.534 3.597 0 40 JHAB Cc1ccccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408660302 NPPKXTUSOXFEGF-RKJDNMEJSA-N 494.547 3.757 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc(Cl)cc1 409028468 NGNKBBIMVNXMBZ-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB Cc1c(F)cccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C 409153875 IYDLOBZYKIGVCK-UHFFFAOYSA-N 485.585 3.812 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 409242995 UCBLQPLQDRLAKK-DEDYPNTBSA-N 459.458 3.739 0 40 JHAB COc1ccc([C@@H]2CC(=O)Oc3cc(C)n(C)c(=O)c32)cc1OCCc1ccc2c(c1)CCO2 524731443 YBEMFHDHEBMJPE-FQEVSTJZSA-N 461.514 3.700 0 40 JHAB biogenic COc1cccc(OCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)c1 643574027 XYVYBHPDKBCNSP-UHFFFAOYSA-N 450.491 3.699 0 40 JHAB O=C(CN1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(Cc1cccc(Cl)c1)C2=O)N1CCCC1 2037873532 UIAXEHHJNADWSF-RSXGOPAZSA-N 496.051 3.879 0 40 JHAB COC(=O)c1cc(NC(=O)COc2c(C)cc(C)cc2Br)cc(C(=O)OC)c1 663038 ZQJDTSIBDMPHLH-UHFFFAOYSA-N 450.285 3.657 0 40 JHAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C(N)=O)cc2)cc1 2227605 RWOJRBLIDMYIJQ-UHFFFAOYSA-N 489.557 3.685 0 40 JHAB CCCN(CC1CC1)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 2642889 VNRBFAJFFKHMRO-SDNWHVSQSA-N 482.602 3.643 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)NCC1CCCCC1 2656650 QWDOAKALHORAFX-UHFFFAOYSA-N 491.009 3.945 0 40 JHAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Br)cc1 3320135 NDCWWLHPPJTMED-UHFFFAOYSA-N 499.358 3.558 0 40 JHAB CCOc1ccc(NC(=S)N(CCCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 6089920 GOQJRIHYXCEXNO-UHFFFAOYSA-N 471.579 3.525 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1 6279957 XHDMURZPIPJPPM-SANMLTNESA-N 495.587 3.877 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1ncc(-c2ccc(Br)cc2)[nH]1 8719775 GOJQHCBLJWNCGI-UHFFFAOYSA-N 464.366 3.776 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)n[nH]2)c(O)c1 8845583 QXKOZBSRILLBIJ-CQSZACIVSA-N 466.563 3.802 0 40 JHAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccccc1 8876283 ZNNLHXVZDXQNPK-BPYKYCOYSA-N 465.619 3.882 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)NCCC1=CCCCC1 8884662 DWZQUVPDEXZBJM-IBGZPJMESA-N 462.612 3.722 0 40 JHAB Cn1c(Oc2ccc(Br)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 8926323 GDRSMGBKKFSQFE-UHFFFAOYSA-N 475.730 3.690 0 40 JHAB biogenic CCCCCN(CC(=O)N[C@@H](C)c1cc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O 8988275 FCOWSWKISDWKQD-KRWDZBQOSA-N 469.586 3.539 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 9254896 NLYRWALWAKQRDN-OAHLLOKOSA-N 472.544 3.936 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CC[C@H]4CCCC[C@H]4C3)C2=O)cc1 9366539 SOABKMDRCWDZJW-UXHICEINSA-N 491.588 3.538 0 40 JHAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1 9428617 GKHVGNMBYCTRPL-UHFFFAOYSA-N 455.321 3.848 0 40 JHAB CCOC(=O)C1=C(CSc2nc3ccccc3n2CCOC)NC(=O)N[C@@H]1c1cccs1 9493222 HDVMLNMUEIGUGZ-LJQANCHMSA-N 472.592 3.708 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1 9575366 YTHMJMQVMKWPHI-OAQYLSRUSA-N 486.663 3.780 0 40 JHAB CCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nnc1-c1ccc(OC)cc1 9578473 XRLGXORSWRFATN-UHFFFAOYSA-N 471.564 3.659 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc3c(F)cccc3s2)c(=O)[nH]c1=O 9592524 NRPFRRLDOMOFTO-UHFFFAOYSA-N 456.499 3.713 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 9601200 JDILCABNRSKHNX-OAHLLOKOSA-N 467.551 3.526 0 40 JHAB CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1 9631990 BOIKPWBOZMVOBM-UHFFFAOYSA-N 463.559 3.652 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 9671543 WMVNJPKLTLHYGC-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCCn1c(CCC(=O)Nc2ccc3c(c2)OCCO3)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9672186 KRSDCWHYQJDADE-UHFFFAOYSA-N 498.605 3.573 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1 9713433 OJXMGUDYYVWOIW-AWEZNQCLSA-N 455.363 3.888 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1nn(Cc3ccccc3)c(=O)c3ccccc13)CC2 9728715 SPAPYYNLSFGZIC-UHFFFAOYSA-N 455.514 3.661 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9751228 FFRWNEWRWQPECV-FQEVSTJZSA-N 470.522 3.515 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCN(c2ccc(O)cc2)CC1 9788780 COBPCKMINJARIX-UHFFFAOYSA-N 453.543 3.566 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1 9883601 PBAOTMMUDJKMFB-RDGATRHJSA-N 472.497 3.756 0 40 JHAB COc1ccc(C)cc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9918997 ZFKZJHLDJSZHDI-MRXNPFEDSA-N 450.988 3.935 0 40 JHAB CN(Cc1ccccc1Cl)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10042819 LDKNDZSYXHOAOW-UHFFFAOYSA-N 452.868 3.672 0 40 JHAB CCOc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)cc1 10273776 MHCOSTZQKNAFBR-HHHXNRCGSA-N 490.581 3.863 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c3ccccc3ccc21 11726425 ZVZOYNKFDJBRRD-OCOZRVBESA-N 481.599 3.638 0 40 JHAB O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 12360175 MCVLTHGCSMPDEP-UHFFFAOYSA-N 454.324 3.639 0 40 JHAB biogenic,in-vitro Cc1cc(C)cc(OCCNS(=O)(=O)c2ccc(-n3c(=O)c(C(C)C)c(C)n3C)cc2)c1 12445746 OVUORKZHQDWNBR-UHFFFAOYSA-N 457.596 3.582 0 40 JHAB Cc1cc(C(F)(F)F)n(-c2ccc(NC(=O)NS(=O)(=O)Oc3ccc(F)cc3)cc2)n1 12446096 JABJRNQCHWTDMV-UHFFFAOYSA-N 458.393 3.784 0 40 JHAB CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cs2)cc1 12998293 OEZGTCUFINCHSI-UHFFFAOYSA-N 471.604 3.528 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13031066 LDCJFOXISYYJJF-RUZDIDTESA-N 474.540 3.902 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500483 ACRQJQACHWCXBG-QHCPKHFHSA-N 494.621 3.847 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2ccc(F)cc2)cc1 13508248 KEXBORQASNBKBA-SANMLTNESA-N 489.551 3.670 0 40 JHAB COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccccn3)c3cc(Br)ccc32)cc1OC 13591386 WSFQEACZTMHOLI-DEOSSOPVSA-N 497.345 3.869 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(Cl)cc2C)cc1 13670781 AEVGCNVOQBDWOZ-UHFFFAOYSA-N 464.031 3.754 0 40 JHAB O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)N[C@@H]1CCS(=O)(=O)C1 13930247 NVQZVTGWHZBRKY-HXUWFJFHSA-N 498.674 3.923 0 40 JHAB O=S(=O)(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc(F)cc1F 14058214 GHPNBHQSHBFOSE-UHFFFAOYSA-N 464.457 3.932 0 40 JHAB C[C@H](OC(=O)c1ccc(F)cc1F)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15180053 BKQHKYCHLYSCFG-ZDUSSCGKSA-N 486.924 3.977 0 40 JHAB C[C@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)OCC(=O)N1CCc2ccccc21 16097256 QIXGLEQKCYKPBQ-AWEZNQCLSA-N 483.615 3.618 0 40 JHAB COc1cn(CC(=O)Nc2cccc3ccccc23)c(CN2CCN(c3ccccc3)CC2)cc1=O 16974751 XDOZUTJOSMRQBP-UHFFFAOYSA-N 482.584 3.971 0 40 JHAB COc1cc(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)ccc1OCc1c(C)noc1C 17795905 LQFFOLOKGLKBKO-QFIPXVFZSA-N 465.550 3.510 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 19930845 LITRVNIPUOLYPL-AUSIDOKSSA-N 482.602 3.779 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 20017806 OAYCJUROPQFMJI-OAHLLOKOSA-N 481.412 3.736 0 40 JHAB COc1ccc(CCCN(C)C(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1OC 22024201 DFBUAQDFUDISHW-UHFFFAOYSA-N 457.548 3.976 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)cc1 22428804 AHJZLAIAKZRBQM-UHFFFAOYSA-N 490.585 3.783 0 40 JHAB Cc1sc2nc(CN3CCN(Cc4nnc(-c5cc6c(s5)CCCC6)o4)CC3)[nH]c(=O)c2c1C 22786237 IVCOBIDANXPTMQ-UHFFFAOYSA-N 496.662 3.910 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)N(C)C)c1 23243154 PBZHMUNFRAMFRX-NRFANRHFSA-N 457.621 3.996 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccc(F)cc3)o2)NC(=O)N[C@@H]1c1ccc(C)o1 24839809 AJXCSASRPFOQJY-JOCHJYFZSA-N 498.463 3.927 0 40 JHAB CC(C)(C)c1ccc(C2(C(=O)OCC(=O)N3CCc4cc(S(N)(=O)=O)ccc43)CCCC2)cc1 24923800 MPEYKMSZBAZDQT-UHFFFAOYSA-N 484.618 3.576 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 26907352 VWEKVZVESSLPQE-NTCAYCPXSA-N 456.454 3.758 0 40 JHAB O=C(NCCSCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 30931902 UFGTWOOEFCKZON-SFHVURJKSA-N 453.029 3.790 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2C)c(C)c1 32640005 ARSRGAOOOPCVHU-CTNGQTDRSA-N 457.621 3.634 0 40 JHAB Cc1nc2c(C(=O)NCc3c(F)cccc3F)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32641937 BKRCALIRZOJRDN-KRWDZBQOSA-N 496.539 3.975 0 40 JHAB Cc1ccc(Nc2nnc(SCCC(=O)N3CCN(c4ncccn4)CC3)s2)cc1C 32777035 WWQZFMIQSNWHPJ-UHFFFAOYSA-N 455.613 3.520 0 40 JHAB Cc1nn(Cc2ccc(F)cc2)c2[nH]nc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)c12 32934702 UMOKWUZDSDCZLG-HXUWFJFHSA-N 486.507 3.828 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2Cl)nc2c3cc(OC)ccc3n(C)c2c1=O 33287479 BDPVJRLBUFZRDM-UHFFFAOYSA-N 470.982 3.979 0 40 JHAB O=C(O)c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)cc1 33648692 BERUQPVPPNVAHT-DEDYPNTBSA-N 466.515 3.623 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 33666474 YPIRPJZHBPOJLM-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccccc3F)C2=O)o1 34793030 QIRUBDGOESLURP-XDHOZWIPSA-N 480.448 3.886 0 40 JHAB CCCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc12 35528641 BRGDUSZYYXWMPD-UHFFFAOYSA-N 496.612 3.716 0 40 JHAB Cc1cc(C)cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC3CCCC3)[C@@H]4C2=O)c1 36351094 HRVPYYPZJFBQSJ-UROAJPKYSA-N 480.605 3.607 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)c1 51357925 VYGZKMMJVMPOQN-UHFFFAOYSA-N 491.519 3.787 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607055 LBFPDDVUASOZQG-HSZRJFAPSA-N 476.556 3.598 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286038 OQDSOAXVRVVABG-DEOSSOPVSA-N 484.547 3.575 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3-c3nc(=O)c(-c4ccc(C)cc4)nn3[C@H]21 69701050 KETVYQLBBWNLJW-RUZDIDTESA-N 452.470 3.819 0 40 JHAB Cc1cccn(C(=O)c2ccc(Br)o2)/c1=N/C(=O)c1ccc(Br)o1 102186979 QNADLUDARQGIQK-XMHGGMMESA-N 454.074 3.937 0 40 JHAB O=C1CC2(CCCCC2)Oc2cc(OCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc21 103501850 MFEFIUDGZBAJDC-OALUTQOASA-N 462.546 3.541 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4ccco4)[C@@H]3C2=O)c1 107176069 CSJAVUDXEOWLEA-OLKYXYMISA-N 470.481 3.695 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 107930955 VKPPREYEQNZTPI-UHFFFAOYSA-N 468.575 3.851 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 108914368 MWYQDKBTXJRUJO-NANGSVCXSA-N 481.662 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)ccc2O3)cc1OC 170550365 UBZLAUZFFKMLRA-UHFFFAOYSA-N 451.928 3.546 0 40 JHAB CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1 197605465 UHRLMWRLRGECPE-MRXNPFEDSA-N 488.382 3.592 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(C)c3)CC2)cc1 222579924 WRNNQBPNDCZPBP-UHFFFAOYSA-N 488.606 3.539 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222646223 DEUVALUBFFQQHN-HSZRJFAPSA-N 491.629 3.704 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 222796246 AZKFPYPCWUWNJX-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C 223734023 GGAHGKBGEQGFOD-NRFANRHFSA-N 485.650 3.546 0 40 JHAB Cc1cccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1C 223800227 SONVBZZATYPPED-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 223984813 MWZYGHQNKINIDE-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 224199777 JUIQCCYHEOBRPG-UHFFFAOYSA-N 489.396 3.870 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 225605113 WWKUSVLQRGFZFK-UHFFFAOYSA-N 469.441 3.998 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)cc1 225777125 JKHKGBVKQOMNCD-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2cccc(OC)c2)Cc2ccccc2)cc1 226009453 ZHIJRSKFTVHCFQ-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1Cl 226058254 DRFCIAUXTNSFQX-UHFFFAOYSA-N 492.985 3.705 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)CC1 253390041 LMGQPBTZDHHIGR-MEMLXQNLSA-N 460.578 3.560 0 40 JHAB CNc1cc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4)CC3)C2)nc(C)n1 257261153 LFYXRTOXQQZLRM-MHZLTWQESA-N 463.626 3.578 0 40 JHAB O=C1COc2ccc(Cl)cc2N1CCC(=O)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257282409 OTQCRRKBLTYDPL-SFHVURJKSA-N 483.931 3.667 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)c3ccccc3)cc2)cc1 257284478 PCWAACRRHHODGE-SXOMAYOGSA-N 471.601 3.629 0 40 JHAB Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)C2)n1 257297791 RIURPPGIXSHRPY-XMMPIXPASA-N 458.006 3.535 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260720348 GRMOJYDDQKWQIH-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB CCn1c(S/C(=C\c2ccc(O)c(OC)c2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408635102 YTQOEULKWMGZBY-OCKHKDLRSA-N 457.508 3.914 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 408656002 FBHRLVXPLNPWNF-AHRSYUTCSA-N 464.518 3.806 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1 408659403 JMCKMOLLLLHCSF-KNXBSLHKSA-N 492.528 3.584 0 40 JHAB COc1cc(/C=C2\SC(=N)NC2=O)ccc1OC(=O)c1ccccc1I 408724300 ACSMCIRRRBBUPP-DHDCSXOGSA-N 480.283 3.658 0 40 JHAB CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)CC1 408979522 RHQGIRGMLVRDMT-UHFFFAOYSA-N 459.510 3.926 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccccc2)cc1 409059584 SFORDMNDNDEOQY-IZZNHLLZSA-O 455.582 3.857 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)O 409240823 QBKGYAWDWTXNDT-CAOOACKPSA-N 489.322 3.713 0 40 JHAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCC(=O)O)c(Br)c3)C2=O)c1 409248619 LPCDFKBUBSTOBZ-LZYBPNLTSA-N 479.714 3.967 0 40 JHAB Cc1nc(-c2ccccc2)nc(O)c1CC(=O)N1C[C@@H](c2ccccc2F)[C@@]2(CCCC(=O)N2)C1 1848354050 FZXYWMDIGOHPRO-KDYSTLNUSA-N 474.536 3.504 0 40 JHAB CCCn1c(CN2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2C(=O)NCC(C)C)nc2ccccc21 1848357513 LKJAXECDKHIOOM-DCEDVJGZSA-N 452.574 3.687 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)C(=O)NC(N)=O 2616798 NQOMDHMZIZBITM-CYBMUJFWSA-N 474.384 3.626 0 40 JHAB CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC 928996 SSCALBIORGWTNW-UHFFFAOYSA-N 458.540 3.634 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1 1238221 QDGLHVUSMZMZOK-UHFFFAOYSA-N 474.583 3.855 0 40 JHAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Br)o2)cc1 1329633 QKDZGMZAVOCHSA-UHFFFAOYSA-N 497.396 3.992 0 40 JHAB COc1cc(OC)c(C2=CCN(CCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c(OC)c1 32870937 SLQAWIDAQOYADN-UHFFFAOYSA-N 481.593 3.667 0 40 JHAB CCCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc2cc(S(N)(=O)=O)ccc21 6147726 ILNHOZPMWNBIQG-GFCCVEGCSA-N 468.004 3.652 0 40 JHAB CN(C)CCCNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10363662 MUFFTIDKYMOHAR-UHFFFAOYSA-N 458.411 3.641 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc(N2CCCCC2)cc1 8710700 BFUHEBQEFMVRQH-UHFFFAOYSA-N 452.580 3.500 0 40 JHAB COC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 670157 PMBMZMSJDRCCQV-HNNXBMFYSA-N 457.438 3.702 0 40 JHAB CCCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc21 22532219 YAUICJMFWNJKBA-LBPRGKRZSA-N 452.989 3.866 0 40 JHAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22788385 RQEXMRXDUJWAQV-VWLOTQADSA-N 454.574 3.514 0 40 JHAB O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 9347772 FGEOCSYRRBCKGJ-OTWHNJEPSA-N 484.940 3.741 0 40 JHAB O=C(NCCc1ccc(F)cc1)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 9377492 QAZYQDMWBYAQDD-UHFFFAOYSA-N 476.957 3.809 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)N(C)[C@@H]1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9378172 XVWYBXQLCARLFP-XMMPIXPASA-N 499.615 3.744 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCCCC1 9632287 PHSKUEAAIPYARF-UHFFFAOYSA-N 456.593 3.864 0 40 JHAB O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9666146 QDNHNAZTKJALMX-UHFFFAOYSA-N 494.404 3.895 0 40 JHAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 23983519 VDGREPHQTBOQGG-SANMLTNESA-N 467.573 3.797 0 40 JHAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12557132 FAQZFLNLCOMHCJ-QFIPXVFZSA-N 453.539 3.631 0 40 JHAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)NCc1ccccc1CN1CCOCC1 27840551 KKVHAJZKWMNBSW-UHFFFAOYSA-N 473.599 3.662 0 40 JHAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 26090545 NERWQTHWVKJTAP-UHFFFAOYSA-N 451.529 3.949 0 40 JHAB Cc1ccn2c(=O)cc(CNc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)nc2c1 12526445 YPSUFEPMOXHEMY-UHFFFAOYSA-N 492.557 3.577 0 40 JHAB COc1ccc(-n2c(C)nnc2SCC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 12543192 HHPMIJNDHRAPDB-UHFFFAOYSA-N 479.606 3.619 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1C 12603738 WQTWUTNFBPZRKG-INIZCTEOSA-N 458.609 3.765 0 40 JHAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1 12638816 KRTIJSYSXYPXTN-UHFFFAOYSA-N 485.606 3.809 0 40 JHAB COC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c1 12787545 RIDVDVZTIRLNPU-UHFFFAOYSA-N 456.545 3.534 0 40 JHAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccc(Cl)cc1 12796425 NQUIUSPLUAFOHO-UHFFFAOYSA-N 494.857 3.804 0 40 JHAB O=C(CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)Nc1ccccc1Br 12747987 GCMRIZNPVLZJDD-UHFFFAOYSA-N 457.303 3.631 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12 3430228 JXMGVZGLVKVEGY-UHFFFAOYSA-N 497.554 3.696 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc(Oc2ccccc2)cc1 20484243 GBVRZMDVFZACOD-UHFFFAOYSA-N 476.558 3.747 0 40 JHAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccsc1C(=O)NCCNC(=O)c1ccccc1Cl 62575341 UBWKECAEZDYMKP-GJZGRUSLSA-N 484.043 3.513 0 40 JHAB COc1ccc([C@H](CNC(=O)CSc2ncn(-c3ccccc3)n2)N2CCCCC2)cc1 12953599 QTWIWDNKWZFOBZ-QFIPXVFZSA-N 451.596 3.711 0 40 JHAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O 18100857 MGJMUNWGWDKRKT-UHFFFAOYSA-N 463.563 3.515 0 40 JHAB Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)C(C)C)cc1 13063116 KLGRZURZKLOCLS-NRFANRHFSA-N 465.377 3.958 0 40 JHAB O=C1C[C@H](C(=O)N2CCN(c3ccccc3F)CC2)CN1CCc1c[nH]c2ccc(Cl)cc12 13944784 VADLDUXMZPIIEJ-SFHVURJKSA-N 468.960 3.700 0 40 JHAB O=c1[nH]nc(SCC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1C1CC1 18974268 DUTKBOZNMJPUGE-SFHVURJKSA-N 465.000 3.762 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc(COc3ccccc3)o2)CC1)Nc1ccccc1Cl 14084427 WRDZVFVLVKLWEV-UHFFFAOYSA-N 453.926 3.909 0 40 JHAB COc1ccccc1C(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(C)C1 20464068 SICLVIONYKCANV-YOEHRIQHSA-N 462.428 3.819 0 40 JHAB biogenic,in-vitro Cc1cc(-n2c(C)cc(C(=O)Cn3nc(C)c(S(=O)(=O)N(C)Cc4ccco4)c3C)c2C)no1 14242621 IJEXBESLMSVLLR-UHFFFAOYSA-N 485.566 3.501 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 409382673 NFGFSOXHMOSHCU-UHFFFAOYSA-N 468.531 3.908 0 40 JHAB CNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15181893 VVUNKHRXNMJCCN-HNNXBMFYSA-N 479.986 3.740 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCCCC1 15229336 RSHZWRUOXUMADE-UHFFFAOYSA-N 472.592 3.950 0 40 JHAB Cc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)c(Br)c1 67301078 BLDKSYLYGIFXJR-UHFFFAOYSA-N 474.330 3.602 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)C1=O 9476942 SHKWRDCXHMTSLJ-DEOSSOPVSA-N 462.531 3.589 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)c1 67673529 GELBZYVMLXPXDG-UHFFFAOYSA-N 471.485 3.589 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCSc4ccccc43)CC2)c1 16680157 KDXSUSBXQJMIQR-OAQYLSRUSA-N 458.605 3.643 0 40 JHAB CC[C@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)NC1CCCCC1 9405182 CYJMWCVNGUPTKA-IBGZPJMESA-N 451.596 3.749 0 40 JHAB C[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)Nc1ccc(Cl)cn1 9464337 HSFKGELVOWIURL-JTQLQIEISA-N 483.779 3.501 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9604320 VLEHIDFWXFVTOJ-FQEVSTJZSA-N 453.542 3.740 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(N2CCCC2=O)cc1 9663288 QJWMZJPDOFFXGL-UHFFFAOYSA-N 485.606 3.568 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 9632277 FBFSQIYHYZDYJE-UHFFFAOYSA-N 491.919 3.698 0 40 JHAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 9670919 UBLIALMIKGRUQM-NTKDMRAZSA-N 452.576 3.714 0 40 JHAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9778034 LGIDWQCBKZCOIK-VWLOTQADSA-N 476.504 3.529 0 40 JHAB CCn1c(CSc2nnnn2-c2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9795414 MSJNSKGZFOZKCL-UHFFFAOYSA-N 497.650 3.807 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67689742 OJTIGELVFUGSFD-XMMPIXPASA-N 499.011 3.732 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)c1)N1CCOCC1 9885094 OUIHVYRMPYSYEC-UHFFFAOYSA-N 493.614 3.643 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 409060121 SXJXHDKBFKZOLL-UIOOFZCWSA-O 471.581 3.558 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 409028068 JLRQWOSGUCFQQF-AWEZNQCLSA-N 475.007 3.692 0 40 JHAB O=C(NC[C@H](O)CN1CCc2ccccc2C1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501403395 DJJLLXDVWZPMNC-AZGAKELHSA-N 487.579 3.635 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 408630459 UXRBUGZNPSNBOQ-UHFFFAOYSA-N 495.601 3.595 0 40 JHAB O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NCc1ccccc1 408672096 ZIXNSDBGMHXIKR-XWYWGPMTSA-N 491.374 3.896 0 40 JHAB COc1cc([C@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O 524730709 UCLQOSOEYVNCAA-KRWDZBQOSA-N 477.517 3.515 0 40 JHAB biogenic Cc1nc2c(-c3ccco3)nc(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2s1 32616614 CXMDGBBHAJFXFZ-UHFFFAOYSA-N 450.398 3.959 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c1 216424440 QISHNNMWURJHRL-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(Cl)cc4)c3N)c(C)o2)c(OC)c1 33291797 WVEXFAILDMJRNQ-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(Cc3cccs3)c(=O)c21 64817568 CXYHRPZBXQBWDZ-UHFFFAOYSA-N 497.602 3.533 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c2ccccc2O1 223150480 IUKXUSKOHWCQAX-GCJKJVERSA-N 458.580 3.803 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224176492 PTSVADQUVZBERS-QFIPXVFZSA-N 491.629 3.624 0 40 JHAB CC[C@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222780212 RBCUEANUVLCMCC-CYBMUJFWSA-N 479.049 3.884 0 40 JHAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 197523461 SGJYRJUUKKSESK-CQSZACIVSA-N 464.349 3.890 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 223543073 SUCDCQXIVHUUJC-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H]3COc4ccccc4O3)c2C)cc1 225254763 UKPYBQSRHGAABP-SFHVURJKSA-N 452.532 3.674 0 40 JHAB C[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 223898444 VMULAWKCUKYHPG-INIZCTEOSA-N 453.004 3.987 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223668414 SWHLRBWNTGSOLD-RTWAWAEBSA-N 451.504 3.575 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224622590 VRAQLBKICYXWPF-SANMLTNESA-N 483.678 3.573 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2 224891515 QSEFFFSSZLLMHV-UHFFFAOYSA-N 474.457 3.541 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224886224 ZHJWRLSIWKLZIS-IBGZPJMESA-N 476.595 3.669 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)s2)cc1 223399858 XVVPUPWTIIZLHD-CYBMUJFWSA-N 480.999 3.969 0 40 JHAB CC(=O)N1CCC2(CC1)C[C@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)c1ccccc1O2 96156910 XLMYILZIWXEDNC-QFIPXVFZSA-N 479.577 3.713 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 260907924 UGYARCLLTOPKMY-OALUTQOASA-N 457.596 3.563 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)c2ccccc2N2C(=O)c4ccccc4[C@H]12)CC3 604419658 OUOVERPAKCLPPU-HHHXNRCGSA-N 492.535 3.876 0 40 JHAB biogenic Cn1c(CNC(=O)CN2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21 585272453 IUXXDIVMSHGGAR-XMMPIXPASA-N 491.419 3.792 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)Cn2nnc(-c3cccs3)n2)o1 12470658 YHBWGYGRLJSFFY-QFIPXVFZSA-N 492.605 3.988 0 40 JHAB CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 12635248 KHVQIQSGFMWWGI-UHFFFAOYSA-N 482.558 3.608 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12797954 KLWIHQSXEDTLRR-AWEZNQCLSA-N 473.624 3.546 0 40 JHAB COc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)ccc1OC(F)F 12868129 LKOOJLXLGNNTPZ-XVNBXDOJSA-N 474.460 3.916 0 40 JHAB CC(=O)c1c[nH]c(C(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1 12932710 QTBJEPVDFSTEAP-UHFFFAOYSA-N 457.490 3.520 0 40 JHAB CCOc1ccccc1-n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C 13495574 OMAQNYVXVOPBKQ-UHFFFAOYSA-N 454.324 3.856 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCSCC3)c(=O)[nH]c2cc1C 13511678 ZVTZSNACGXRGGM-QHCPKHFHSA-N 460.607 3.512 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13677145 GNBWWQRXUBUGPL-QGZVFWFLSA-N 471.406 3.860 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cc(C)cn3)Cc3ccccc31)N2CC 2037940806 CGEIFGVOZAJIIC-PKTZIBPZSA-N 451.615 3.610 0 40 JHAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12 2723952 MVNVYMPGRRNSCP-UHFFFAOYSA-N 461.565 3.740 0 40 JHAB CSc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 12415540 ZPTNIXTWRLPLGN-UHFFFAOYSA-N 498.952 3.968 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c1 17026309 CQPXTTJSKRNDLX-UHFFFAOYSA-N 472.998 3.693 0 40 JHAB COc1ccc(C)cc1N1C[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O 10421344 KQTNEJRRIWHYDP-LJQANCHMSA-N 459.550 3.980 0 40 JHAB CCN(CC)[C@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)Cc1ccccc1 31657768 CKDHXTGMFIOHHL-IBGZPJMESA-N 476.547 3.762 0 40 JHAB CCc1cc(I)ccc1NC(=S)NC(=O)c1cc(OC)cc(OC)c1 1266134 LAVLXLCUCXEGPA-UHFFFAOYSA-N 470.332 3.998 0 40 JHAB COc1ccc(-n2nc3c(c2NC(=O)c2cccc(C(F)(F)F)c2)CS(=O)(=O)C3)cc1 3009402 HTQBDDFKNWHXQM-UHFFFAOYSA-N 451.426 3.580 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 3373268 KGDMQHZAENXHOH-UHFFFAOYSA-N 499.614 3.568 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NCCOC)nnc2-c2ccc(Br)cc2)cc1 3430286 SFEHIKFALMHICV-UHFFFAOYSA-N 491.411 3.950 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 4388719 NYIWXDVUZNBZIS-HSZRJFAPSA-N 492.511 3.807 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1Cl 6163621 HBIPFVYCVOSNAI-NRFANRHFSA-N 492.915 3.738 0 40 JHAB CCCc1n[nH]c2c1[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2 8568277 ABWDTYLKETYYHL-RUZDIDTESA-N 478.936 3.584 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)ccc1Cl 8719212 ZYJYHGCNSUDPKP-UHFFFAOYSA-N 491.919 3.915 0 40 JHAB CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1 8728193 MFFOBOQFWJAXJG-OAHLLOKOSA-N 469.567 3.585 0 40 JHAB Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1C1CCCCC1 8728995 FGFOXJLVIZKZON-INIZCTEOSA-N 477.656 3.996 0 40 JHAB COc1ccccc1CCNC(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 8747581 KSERFBWHEVQTCT-UHFFFAOYSA-N 472.014 3.981 0 40 JHAB COc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 8855752 MGNLZFLNMHHZKW-IBGZPJMESA-N 481.574 3.520 0 40 JHAB CN(Cc1ccccc1)c1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 8912345 UIUYPMKZFJKQLV-UHFFFAOYSA-N 456.998 3.669 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 8966012 PIAJHGWHCTWDBQ-SANMLTNESA-N 473.485 3.656 0 40 JHAB C[C@H](NC[C@@H](O)COc1ccc(OC[C@H](O)CN[C@@H](C)c2ccccc2)cc1)c1ccccc1 9075854 GMVQSYNITLQCBC-CNXCYTMISA-N 464.606 3.868 0 40 JHAB C[C@H](NC[C@@H](O)COc1ccc(OC[C@H](O)CN[C@H](C)c2ccccc2)cc1)c1ccccc1 9075855 GMVQSYNITLQCBC-USXZWKKNSA-N 464.606 3.868 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N[C@@H](Cc1ncc[nH]1)c1ccccc1 9112701 ZHROZVWEBWBPGA-DEOSSOPVSA-N 474.586 3.701 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sccc1-c1ccccc1 9125914 UZTFUUKOIJIEBR-UHFFFAOYSA-N 458.561 3.697 0 40 JHAB COc1cc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 9243660 LPOUHBQVDJYHGF-IQMFZBJNSA-N 465.506 3.532 0 40 JHAB O=C(c1cc2c(s1)CCCCC2)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 9283966 RPNCWKAPDTWXJU-UHFFFAOYSA-N 458.527 3.581 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)cc1C 9302441 CYOABJSXUOVJRG-UHFFFAOYSA-N 467.639 3.790 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCCC1 9376019 ZJIUSFRETJGGPW-UHFFFAOYSA-N 463.357 3.802 0 40 JHAB O=C(NCc1nnc2ccccn12)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 9378514 ZHXRWSYGEVPQSF-UHFFFAOYSA-N 482.374 3.828 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 9378765 CMUOTVZMGDHZGU-HNNXBMFYSA-N 476.649 3.788 0 40 JHAB O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCc1ccc(F)cc1 9518608 QYYNOHBOYPNPLK-UHFFFAOYSA-N 468.432 3.566 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2F)ccc1N1CCOCC1 9631672 ASQSKSYYVYPHRV-UHFFFAOYSA-N 499.564 3.653 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1OCc1ccc(F)cc1 9631987 RGBTWNGEBQESIL-UHFFFAOYSA-N 458.511 3.916 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccccc1Oc1ccccc1 9663962 GYYNPJSETVKKNZ-UHFFFAOYSA-N 484.530 3.533 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@H]4CCCC[C@H]4C)c(=O)c3c2)c1 9680008 VCILMZPEQSXJDM-VFNWGFHPSA-N 469.563 3.646 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1 9742499 JXDZEGPQWAMDSL-HXUWFJFHSA-N 469.581 3.779 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CC[C@H](C)Sc4ccccc43)C2=O)cc1 9766375 YZSNRXWWBGRAMK-GKVSMKOHSA-N 467.591 3.856 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 9797905 PQZGUXSLYKKGOP-UHFFFAOYSA-N 470.938 3.583 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccc(Cl)cc2)cc1 9845977 HDBCBPIMUQQWSV-UHFFFAOYSA-N 453.004 3.771 0 40 JHAB CCOc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1 10273750 JETIAEYWROFYEC-AREMUKBSSA-N 476.554 3.555 0 40 JHAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C)cc2)cc1 10278202 MSQZBIIIMGWVCO-UHFFFAOYSA-N 475.680 3.904 0 40 JHAB COc1ccc(OCCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 10291915 JDARJXCCEJJWDW-UHFFFAOYSA-N 461.356 3.505 0 40 JHAB CCOCCCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)nc2sc(C)c(C)c2c1=O 11124030 BCSGCVVDHUROBW-YOEHRIQHSA-N 494.683 3.998 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1 11317928 DQGJBDAWLCIODP-UHFFFAOYSA-N 487.555 3.791 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nncn2-c2cccc(Cl)c2)CC1 12102612 ISLINRPLRKATPK-UHFFFAOYSA-N 455.971 3.890 0 40 JHAB Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12 12140966 UXUBNSZYDNDISS-UHFFFAOYSA-N 450.564 3.857 0 40 JHAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12486464 GWLPHGRVPCMYDJ-ZJSXRUAMSA-N 495.963 3.733 0 40 JHAB CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 12548418 ZDZIWAPJJNVBGJ-UHFFFAOYSA-N 475.441 3.868 0 40 JHAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1-c1ccccc1 12551189 NLVTVUVBZVTMBO-UHFFFAOYSA-N 495.001 3.533 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NC[C@H]3COc4ccccc4O3)c2)c1 12557183 TUEYXGHTMASTFT-FQEVSTJZSA-N 452.532 3.674 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(C)cc1C 12604797 YJBMVSYCSPGVBQ-UHFFFAOYSA-N 452.598 3.678 0 40 JHAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12683898 LZUZQUFRKAIKSZ-UHFFFAOYSA-N 494.598 3.548 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12804881 WEISFLCLTNCOOW-HZPDHXFCSA-N 481.412 3.736 0 40 JHAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)C2CC2)cc1 12820438 WYXASRWNMOGPGN-UHFFFAOYSA-N 456.608 3.904 0 40 JHAB C[C@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)N1CC(=O)Nc2ccccc21 12991920 XILDXKSDYPOZSD-HNNXBMFYSA-N 454.548 3.925 0 40 JHAB COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1 13509544 DQIKIYIEAAMPGT-UHFFFAOYSA-N 458.584 3.661 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(C)cc2)cc1 13612914 SYCYEZCXKYWFRI-UHFFFAOYSA-N 487.666 3.827 0 40 JHAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 13668421 WINFIXUROUBHCU-UHFFFAOYSA-N 494.455 3.637 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)s2)cs1 14116520 DPITTZCCYYNSPF-HSZRJFAPSA-N 468.604 3.740 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 14121556 IROCILXFSIPNEG-UHFFFAOYSA-N 452.838 3.554 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(-c2ccccc2)cc1 14129295 PFGCJJXCBCVDGR-HXUWFJFHSA-N 463.603 3.781 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 14198810 PPHBWKQKKGSUFW-RDJZCZTQSA-N 459.593 3.587 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)CC1)Nc1ccccc1C(F)(F)F 14247571 FMZJBXQPBYKRHD-FQEVSTJZSA-N 491.510 3.660 0 40 JHAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 16006881 MNWPLQCHKQSOJI-ZOJNDGCKSA-N 453.473 3.783 0 40 JHAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 17976010 OQWIBYPBNSVGEC-TXFWVUOCSA-N 485.923 3.958 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1Cc1ccco1)N1CCN(c2cccc(C)c2C)CC1 19235627 GYLBLOWIYVUZCT-VWLOTQADSA-N 458.566 3.851 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1 20004748 CTEJHCYJSGVVOD-QFIPXVFZSA-N 480.586 3.547 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1OC 20005831 IPQKKSQSFQKREA-SFHVURJKSA-N 494.491 3.649 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(N2CCCC2=O)cc1 20483771 ILJAMVKRHYPEGT-UHFFFAOYSA-N 455.580 3.795 0 40 JHAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 21847549 QYHLQPJDEXPLGF-SANMLTNESA-N 459.546 3.922 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1C 22268501 PSESUDBKHSZZPR-QFIPXVFZSA-N 496.585 3.693 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)n2)cc1 22840605 XRZYGJBAWQIDGN-UHFFFAOYSA-N 459.472 3.820 0 40 JHAB Cc1nc(-c2cccc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c2)cs1 23220976 FMUMGVQGYNYYIO-UHFFFAOYSA-N 485.587 3.699 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(CN2CCOCC2)cc1 23935645 AMZHTGYQOXJVRV-UHFFFAOYSA-N 455.609 3.905 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)N1CCC(Cc2ccccc2)CC1 24609688 QRYVDXSXTOCEBD-UHFFFAOYSA-N 458.599 3.849 0 40 JHAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2OC)c(OC)c1 26738766 NOZJGYVGWBYXLX-UHFFFAOYSA-N 486.546 3.703 0 40 JHAB O=C(CSc1ccccc1C(=O)NCCNC(=O)c1ccco1)NC1CCCCCCC1 31089488 YTLFNADMCAWUAJ-UHFFFAOYSA-N 457.596 3.761 0 40 JHAB CC(C)N(C(=O)[C@@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(C)C 32774294 FSURNJOHTUMFCB-MRXNPFEDSA-N 450.532 3.817 0 40 JHAB Cc1ccccc1NC(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1 32996142 JZLZIVSZSVXTSC-UHFFFAOYSA-N 460.563 3.789 0 40 JHAB O=C(CN1CCC(c2nc3cc(Cl)ccc3o2)CC1)NCC(=O)Nc1ccc(F)c(F)c1 36393990 WQMYBPPGYKDPJR-UHFFFAOYSA-N 462.884 3.694 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2ccc(F)cc2F)c(=O)c1CCO 67301271 MZLUTRSWPMMPDP-UHFFFAOYSA-N 467.394 3.689 0 40 JHAB COc1cccc([C@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301465 KUGYHEJSMDXGMN-HNNXBMFYSA-N 489.494 3.658 0 40 JHAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3Cc3ccc4c(c3)OCO4)Oc3ccccc32)cc1 96111881 WMCDLZVJSSOEBN-GMAHTHKFSA-N 458.514 3.993 0 40 JHAB biogenic,in-vitro CC(=O)N[C@@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccccc1 96585755 MLVXRVILGDBKES-XAJRUKRBSA-N 471.966 3.760 0 40 JHAB COc1cccc(N2C(=O)C[C@@H](N3CCC(C4CCN(C(=O)c5ccc(F)cc5)CC4)CC3)C2=O)c1 100226930 KECMTOZOVWUYMJ-RUZDIDTESA-N 493.579 3.731 0 40 JHAB O=C(O)c1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc(Cl)cc4)=NN(c4ccccc4)[C@H]3C2=O)cc1 100354616 NFJRTSMFTWSKQO-TZIWHRDSSA-N 473.872 3.655 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103012756 DAQDCVBXSWKXIK-YASKCIBGSA-N 485.625 3.891 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl 222642388 JKSKPENNCIZNPU-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223206390 SAAAKJZQCKYCRK-LJQANCHMSA-N 494.057 3.748 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)s1)c1ccccc1Cl 223349445 MKEZAERDUDOEAH-UHFFFAOYSA-N 476.889 3.941 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1 223490367 IBSKIAKAMNHDRM-UHFFFAOYSA-N 468.575 3.614 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccncc2)c1C 223713929 YNIIQLXCYUVUBB-RPWUZVMVSA-N 463.607 3.869 0 40 JHAB CCC1(CC)C[C@H](NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c2ccccc2O1 223773463 KBCIDSVMLYOGBU-AWEZNQCLSA-N 452.602 3.884 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1cc(Cl)c(Cl)cc1Cl 223871919 DEKCGHZRCNEJFW-UHFFFAOYSA-N 469.749 3.747 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(C)(=O)=O 225082956 HGTAGNQAJFCHST-ZDUSSCGKSA-N 480.999 3.969 0 40 JHAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCC4)c3)ccc21 225104990 IXBNHXQZPHZVKY-UHFFFAOYSA-N 477.633 3.842 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225491654 MVNYZVHCORSZHG-HNNXBMFYSA-N 463.372 3.562 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NCc1nc(-c2ccccc2Cl)no1 225742313 CDJCEDJPFVZINY-UHFFFAOYSA-N 458.721 3.640 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226086167 PVWXSXNBKBDSOC-UHFFFAOYSA-N 486.594 3.880 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@@H]3CCCN3C(=O)c3ccc(CN4CCCC4)cc3)ccnc12 257290420 QCWTYAQCZSTCJS-DEOSSOPVSA-N 486.620 3.975 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261015651 HNBHGZWDSFUOCY-OALUTQOASA-N 494.057 3.601 0 40 JHAB CCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408582835 FJTIGFBYXFRGDY-KXBFYZLASA-N 453.402 3.644 0 40 JHAB COc1ccc(C(=O)N2CCN([C@H](CCC(=O)O)c3ccccc3)CC2)cc1Br 408611576 UAEZUFHOYQDBIU-LJQANCHMSA-N 461.356 3.822 0 40 JHAB CCc1nc(S/C(=C\c2cc(Br)c(I)o2)C(=O)O)n[nH]1 408631449 JFBRAPFLKSWVIM-DAXSKMNVSA-N 470.086 3.545 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)c1 408663160 YFFSRZTUZAJAFI-SFTDATJTSA-N 466.921 3.930 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCSc1ccc(Cl)cc1 408700790 LWWPOQWNIPOOOM-UHFFFAOYSA-N 455.001 3.655 0 40 JHAB COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)c(OC)c1Br 408899890 RMXUYMHPMJMMMD-JYRVWZFOSA-N 496.180 3.999 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O 408963497 ODHAZIYXRKOQMP-SXGWCWSVSA-N 494.310 3.980 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc4ccccc34)c2=O)=N1 409032010 ILOFNZZQUINLLG-KZVLXBEFSA-N 454.551 3.952 0 40 JHAB Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409054670 AXRKSJXLANIUCJ-RPWUZVMVSA-O 461.973 3.731 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(CCOC)c3C)C2=O)cc1 409094082 DADPIFONZRRNGM-DEDYPNTBSA-N 457.552 3.825 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2CC)cc1 409173753 RGNJIOREFYIWLS-OPYAIIAOSA-N 487.670 3.731 0 40 JHAB CC(C)OCCCNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 409386362 FAXUMOSVOUIMRT-UHFFFAOYSA-N 456.967 3.601 0 40 JHAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC2CCN(Cc3cccnc3)CC2)c2ccccc21 575443449 IIJVDJIOICZESA-XMMPIXPASA-N 491.636 3.790 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCn1ccnc1C 585273291 ZCMYTIBLVOFJJH-UHFFFAOYSA-N 469.557 3.824 0 40 JHAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3N2)cc1OC 647324 HORBZFFNOVIHPI-FXAWDEMLSA-N 492.502 3.875 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1O 661744 UPDPYIQCIGOBMO-OVCLIPMQSA-N 482.249 3.628 0 40 JHAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 878496 QEAIJBGTBYAOOS-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccc2c(c1)OCCO2 928372 ZPTBOVHLCXJUDW-UHFFFAOYSA-N 453.549 3.720 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1C 950510 LLYZGAMAFVCDSK-UHFFFAOYSA-N 456.498 3.938 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC 959032 INQJABNRQNPCCC-LJQANCHMSA-N 470.327 3.985 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(COc3cccc4cccnc34)o2)cc1OC 1223331 CVAXVKDZKZRFAM-UHFFFAOYSA-N 480.546 3.665 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Br)cc1)Nc1ccc(Cl)nc1S2 1269465 XTDFGLDGTIFBDM-AWEZNQCLSA-N 465.760 3.561 0 40 JHAB COc1cccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1 1333587 ILEVGKHONQXHOB-VWLOTQADSA-N 473.508 3.950 0 40 JHAB COc1ccccc1NC(=O)c1c(C(=O)Nc2ccc(F)cc2)sc2nc(C)cc(=O)n12 1785952 UOQORGLJGNQHHH-UHFFFAOYSA-N 452.467 3.717 0 40 JHAB Cc1c(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 2100623 QVZAOBGEWRIRIX-NRFANRHFSA-N 475.497 3.787 0 40 JHAB biogenic O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1ccccc1Br 2233886 NTJWUENKDDAZAO-UHFFFAOYSA-N 471.340 3.870 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)sc2c1CCC2 3459854 CYPBMZRSXQDRBJ-UHFFFAOYSA-N 478.397 3.614 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)c1 4354231 ZWDPJQHAWDWGMB-UHFFFAOYSA-N 458.522 3.664 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cccc(OC)c1 6631795 KYIMDASVQHDLSG-QHCPKHFHSA-N 476.581 3.528 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)C(=O)N([C@@H]3CCCC[C@@H]3C)C2=O)c1 8848586 UGFLTWMKOOGMCG-LAUBAEHRSA-N 476.533 3.555 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 8850165 YHICGWVYLRRNRB-SANMLTNESA-N 491.569 3.910 0 40 JHAB COc1ccc(Cl)cc1N[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8861368 ZPJOGOBYYXAGCW-OAHLLOKOSA-N 451.976 3.962 0 40 JHAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)cc2)cc1 8923311 LTGBWFLIYIMDTO-FQEVSTJZSA-N 493.537 3.542 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N3CCN(c4ccccc4)CC3)CC2=O)c1 9095609 YYRHJTSCAGIAQC-OAQYLSRUSA-N 498.583 3.649 0 40 JHAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1 9116598 VEAXTQBKSCMEDM-UHFFFAOYSA-N 483.524 3.591 0 40 JHAB CCn1c(SCc2cc(OC)c(Br)cc2OC)nc2cc(S(N)(=O)=O)ccc21 9126785 LEWXIFMOWOPGTC-UHFFFAOYSA-N 486.413 3.776 0 40 JHAB C[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1nccs1 9263374 BTQSWGFRHFYYOE-MNOVXSKESA-N 450.977 3.535 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 9263776 NFYDBTVQOHNHER-PBHICJAKSA-N 450.008 3.920 0 40 JHAB O=C(N[C@]1(C(F)(F)F)NC(=O)N(CCCc2ccccc2)C1=O)c1cccc(C(F)(F)F)c1 9281677 KNCPQTMTPIMRLV-IBGZPJMESA-N 473.373 3.878 0 40 JHAB CC(C)C(=O)Nc1sc2c(c1C(=O)O[C@@H](C)C(=O)Nc1ccc3c(c1)OCCO3)CCC2 9284748 DAMSTICUPOIADX-ZDUSSCGKSA-N 458.536 3.787 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(OC)cc3)C2)c1 9349074 GNLGPGUEOFEHQO-XMMPIXPASA-N 499.614 3.997 0 40 JHAB O=C([C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccccc1)N1CCCC1 9477947 KMSPPLNFZNSLKX-QFIPXVFZSA-N 463.607 3.619 0 40 JHAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C2CC2)cc1 9512462 WTDKHVRDESNZTE-OBGWFSINSA-N 454.592 3.899 0 40 JHAB Cc1nc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c2c3c(sc2n1)CCC3 9597209 XZBJQIUIQXLABK-UHFFFAOYSA-N 465.984 3.955 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccc(C)cc1 9646267 LLQJFGBIMAPDTJ-UHFFFAOYSA-N 474.560 3.686 0 40 JHAB COc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl 9665665 XNLKQOGUWJBCPE-HNNXBMFYSA-N 487.965 3.906 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC1CCN(Cc2ccc(Cl)cc2)CC1 9666757 NFFQGOHMSIJCEC-UHFFFAOYSA-N 490.069 3.838 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 9684406 KAWJVTWBSLPATM-UHFFFAOYSA-N 493.618 3.570 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N3CCc4ccccc43)c1)CC2 9712447 GIFXCRWSGMSNHJ-UHFFFAOYSA-N 478.570 3.654 0 40 JHAB Nc1c(N(Cc2ccccc2)C(=O)/C=C/c2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 9884497 SYHPWXMDQROFAR-DTQAZKPQSA-N 470.504 3.553 0 40 JHAB CN(C)C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1)c1ccccc1 10025570 YZDORMYIGKWCLV-HSZRJFAPSA-N 495.601 3.681 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2)cc1OC 10034888 MJOGDAZIUTUWOD-UHFFFAOYSA-N 458.580 3.906 0 40 JHAB CCSc1nn(CC(=O)Nc2cccc(C)c2C)c(N)c1S(=O)(=O)c1ccc(C)cc1 10272782 PEIFXTQZMYUWQR-UHFFFAOYSA-N 458.609 3.974 0 40 JHAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nccn1-c1ccc(Br)cc1 10886718 VNVMOGYFAGOVQV-LJQANCHMSA-N 486.391 3.853 0 40 JHAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(/C=C/c2ccco2)C[C@H]1c1ccco1 11268915 XDCNABSKDHUJGL-YFLNGVFPSA-N 470.485 3.609 0 40 JHAB C[C@H](Nc1ccc(OCC(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 11712333 FFIYALQFGGKRJL-HNNXBMFYSA-N 471.501 3.851 0 40 JHAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccccc3Cl)c2=O)cc1 12415756 JXTDJABNALSAFR-UHFFFAOYSA-N 460.939 3.599 0 40 JHAB COc1ccc(N(C(=O)[C@@H]2CCC(=O)N2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12490631 KIGZHGCZELFPSX-LADGPHEKSA-N 467.541 3.636 0 40 JHAB O=C(COc1ccc(Br)cc1F)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 12566741 FULMFQIJCVNMBU-UHFFFAOYSA-N 467.316 3.887 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12600841 ZJIOYVLMSBJFAF-UIFIKXQLSA-N 451.585 3.632 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1 12636678 YGFZUSSDMIHYAI-GOSISDBHSA-N 479.046 3.963 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccccc1-c1ccccc1 12643310 YWVMGJQRNTWMIV-UHFFFAOYSA-N 465.575 3.734 0 40 JHAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O 12659408 JVRIKPRMMKCTQA-FPKCDSDLSA-N 467.603 3.854 0 40 JHAB biogenic CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 12659579 OTISSVUPJCZLPE-XSPGDGATSA-N 496.652 3.724 0 40 JHAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 12737322 XUWMZYFHOAWOKG-HNNXBMFYSA-N 491.617 3.612 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12757080 ILGONCFLGVFGGX-UHFFFAOYSA-N 451.470 3.642 0 40 JHAB CC(C)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12792111 ZDCHOERBHJCLGM-UHFFFAOYSA-N 472.607 3.641 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1cc2c(cc1Br)OCCO2 12855073 DMELJWJHYWGJLC-UHFFFAOYSA-N 462.344 3.639 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@@H]2C(=O)NC2CC2)sc(Cl)c1-c1ccccc1 12871979 ZQTMJDWRLLHPRP-MRXNPFEDSA-N 475.998 3.927 0 40 JHAB COc1ccc2cc(CN3CCN(S(=O)(=O)c4ccc(C(C)=O)cc4)CC3)c(Cl)nc2c1 13037818 XGAOSODYOMMRQD-UHFFFAOYSA-N 473.982 3.606 0 40 JHAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c2c1C 13117597 BTQOHORKHHDGPY-UHFFFAOYSA-N 489.642 3.554 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506162 PUJHNKCLBJCKGA-QHCPKHFHSA-N 462.575 3.706 0 40 JHAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)c2ccccc2N1 13552738 ZQJDWXMBUCNOSH-UPVQGACJSA-N 468.557 3.960 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)cc(OC)c1OC 13567472 XUBBUOBUPJSIAM-MRXNPFEDSA-N 467.547 3.573 0 40 JHAB O=C(NCc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 15303925 XZCFVZJUMQILGZ-UHFFFAOYSA-N 463.770 3.598 0 40 JHAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(Br)o1 16047856 QYFYKSLCPCKQGT-UHFFFAOYSA-N 498.336 3.707 0 40 JHAB CCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc2ccccc2c1 16678328 GJXYJCJXPKWDNE-UHFFFAOYSA-N 472.010 3.853 0 40 JHAB O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 16952727 JOAHVPNLVYCSAN-MSZDEVHKSA-N 464.445 3.989 0 40 JHAB in-vitro COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)Cc4ccccc4)ccc32)cc1 16954483 JIPGVTKVSNKGPY-UHFFFAOYSA-N 472.588 3.779 0 40 JHAB CSc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 17972369 ZAWKXCRGXWFTSY-UHFFFAOYSA-N 454.564 3.746 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 19856394 WYIPAXHMGHCAHA-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)c(OC)cc1Cl 19857598 ICTCLBFCKOZBEE-MRXNPFEDSA-N 452.960 3.538 0 40 JHAB CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12 19892031 DBLJFJNBSWLFGP-LJQANCHMSA-N 466.630 3.834 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008238 AHBWHTCMFUQMSW-DVECYGJZSA-N 454.567 3.853 0 40 JHAB COc1ccc([C@@H]2CSCCN2C(=O)Cc2c(C)c3c(OC)cc(OC)cc3oc2=O)cc1 20738973 PLVRZGAKPPTLOP-FQEVSTJZSA-N 469.559 3.986 0 40 JHAB Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3sc4ccccc4c3Cl)cc21 21366931 HCAHMYYJIHGEAO-UHFFFAOYSA-N 456.955 3.834 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccccc1 22537923 WVBAVWKTVFXZGV-KRWDZBQOSA-N 456.539 3.846 0 40 JHAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cccc2c3c([nH]c12)CCCCC3 24841516 GXBOQDHGVYPPSI-UHFFFAOYSA-N 481.618 3.529 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1)[C@@H]1CCCO1 25507175 WYUXXQOMIICUEG-NRFANRHFSA-N 461.484 3.781 0 40 JHAB CNC(=O)CN1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 32735918 QEEYQVNHBOMIQI-UHFFFAOYSA-N 488.082 3.994 0 40 JHAB Cc1cc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 32739246 DIXBNTWWTIDZOI-OAQYLSRUSA-N 472.607 3.636 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 34878718 GUEKZZSFPICITA-UHFFFAOYSA-N 465.497 3.684 0 40 JHAB CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(C)C[C@@H]12 36056327 WCLPROWZLCLCAL-FYYLOGMGSA-N 453.384 3.843 0 40 JHAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F 36833390 CPWILPKNANXBML-UHFFFAOYSA-N 480.493 3.747 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 44949128 PCIOFNPVDSNATJ-GOSISDBHSA-N 454.548 3.777 0 40 JHAB CC[C@@H](NC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)c1ccccc1OC 48301937 TXPOMYXGWJLNII-ZEQKJWHPSA-N 471.557 3.776 0 40 JHAB CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccc(Cl)cc4)n3)ccn2)CC1 49590613 BWBBATAVCRJPIX-NRFANRHFSA-N 466.973 3.791 0 40 JHAB biogenic,in-vitro CCCCc1ccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)cc1 57506024 BMISJTSJFHDRSZ-UHFFFAOYSA-N 470.577 3.743 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 57641375 SLARAIJMBJTURQ-FPOVZHCZSA-N 498.628 3.809 0 40 JHAB CN1CCc2cc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)ccc21 58343155 UKQMAJKEXZTDJS-UHFFFAOYSA-N 457.577 3.583 0 40 JHAB COc1ccc(CNC(=O)Cn2cnc3cc(NC(=O)c4ccccc4OC)ccc32)cc1OC 61718384 JYOLRFFPNGLBFY-UHFFFAOYSA-N 474.517 3.631 0 40 JHAB COC(=O)c1nc(NC(=O)c2nn(C)c(=O)c3ccccc23)sc1-c1ccccc1Cl 72403292 ABODOLSTZYFHTI-UHFFFAOYSA-N 454.895 3.749 0 40 JHAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)NCCc2cccs2)cc2c1OCO2 96336003 MRJTWLMZHJMEHM-HYBUGGRVSA-N 491.521 3.844 0 40 JHAB O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)O1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 104690903 QSMBRLKLTKYKOO-URPBSQGJSA-N 462.531 3.830 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222426867 OGCWFISQKCHDGZ-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1 222950072 AJRYZLGENDOXDY-KRWDZBQOSA-N 476.595 3.624 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223038514 WMYZBAIVMKWYEG-OAQYLSRUSA-N 460.596 3.616 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223102455 AGHBPFRTDPRVGR-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223136221 UAYUDXYHFLAAAE-IBGZPJMESA-N 494.057 3.603 0 40 JHAB CCOc1ccc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223220953 OGGHPINSIDCMPQ-QNGOZBTKSA-N 450.491 3.783 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)sc2c1CCCC2 223722318 PQRZZEJYICXSJH-GFCCVEGCSA-N 486.562 3.875 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccccc2OC)cc1 223917066 DYWNJXPSMSOJHR-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccc(C(C)(C)C)cc3)C2)cc1 224216157 ZMALHNRBADSKRH-LJQANCHMSA-N 474.623 3.589 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)c1 224693423 YXRFEMAJXNBEQM-KRWDZBQOSA-N 458.530 3.698 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224905335 WUFAPHUXSZKLJG-ZYSHUDEJSA-N 494.419 3.578 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(C)cc2C)cc1OC 225171735 AOMQLYUYTSASQQ-PGMHBOJBSA-N 464.518 3.880 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSC1CCCCC1 225189926 PBEPOGIMVBCMDP-UHFFFAOYSA-N 468.685 3.985 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225240121 JSARJQCUQURVTQ-WOJBJXKFSA-N 491.629 3.558 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3cccc(OC)c3)no2)cc1 225357030 BOGXCCCYOVECKS-STZFKDTASA-N 490.541 3.903 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225592078 AWKDGGAAOWCBGW-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB CN(C)CCOc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cn1 225920957 OZLCKLWZPSSYSZ-UHFFFAOYSA-N 453.461 3.731 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccc(OC)cc1 250514034 LWZYKRZEMOSZMH-GGSYCIPFSA-N 491.588 3.774 0 40 JHAB O=C1CO[C@]2(CCCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)CN1Cc1ccccc1 257257777 KRACTAQQYGZCDQ-MHZLTWQESA-N 472.545 3.693 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 408612517 RXFFKCVNFXGQMB-UHFFFAOYSA-N 451.548 3.783 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)c(Cl)c1 408618943 GXBCKMFCVUQOGH-QGZVFWFLSA-N 453.004 3.935 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCCCC1 408635611 FUZLVTFMKVJIAT-UHFFFAOYSA-N 462.015 3.785 0 40 JHAB Cc1cccc(N(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 408680607 OATUWUJODFITDL-UHFFFAOYSA-N 483.556 3.909 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409116685 LKNGPTIYBMUYPN-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OC(C)=O 409357229 JWQAPDVVNMSVDU-NVMNQCDNSA-N 460.895 3.949 0 40 JHAB CC(C)OCCCNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409385517 AEDUBAQCLFHRII-UHFFFAOYSA-N 456.967 3.601 0 40 JHAB COc1ccccc1-c1nc(C(=O)Nc2ccc3nc(CCN4CCOCC4)[nH]c3c2)cs1 585707954 KVUZBDRDFYIIQV-UHFFFAOYSA-N 463.563 3.822 0 40 JHAB O=C(CN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)NC1CCCCC1 643588061 ALSXNAXJJPMTFE-UHFFFAOYSA-N 455.643 3.829 0 40 JHAB O=C(CN1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2)Nc1ccc2c(c1)OCCO2 2037846842 ZQIILPKFBWBVTK-XMMPIXPASA-N 471.941 3.931 0 40 JHAB COc1cc2cc(CN(Cc3cccnc3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC 1335783 POFGCLSCNOHUIY-UHFFFAOYSA-N 450.539 3.985 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2N)c1 2323004 IPRAFHAAZDKEOZ-UHFFFAOYSA-N 461.547 3.977 0 40 JHAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)cc1Cl 2657144 HTJXGUSJAXWKKE-UHFFFAOYSA-N 467.956 3.891 0 40 JHAB Cc1c(NC(=O)/C=C/c2ccccc2I)c(=O)n(-c2ccccc2)n1C 3196595 UCAMGEARFIPIOA-OUKQBFOZSA-N 459.287 3.741 0 40 JHAB COc1ccc(/C=C2/N=C(c3ccccc3I)OC2=O)c(OC)c1OC 3373311 FCFIQSXRXDICPZ-GXDHUFHOSA-N 465.243 3.662 0 40 JHAB O=C(Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1ccc(F)cc1 8607196 WUEPXEUUJKGVJT-UHFFFAOYSA-N 464.478 3.777 0 40 JHAB CC(C)Sc1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1 8613818 WDRVQLLAMJVXQF-HNNXBMFYSA-N 457.980 3.599 0 40 JHAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C 8687184 RHXYZSQLVFDCMJ-OAHLLOKOSA-N 468.462 3.792 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)c4ccccc4)nnc23)cc1 8725832 MKVGPWDJEFFUFI-UHFFFAOYSA-N 471.542 3.797 0 40 JHAB Cc1nc(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8770158 KHLIZOWLKXNQCP-OAHLLOKOSA-N 477.590 3.727 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 8770959 CVLIQYVEAZYURW-HHHXNRCGSA-N 484.581 3.945 0 40 JHAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)C1=O 8879419 UGSHLKNKUVNHFB-NJXAORIPSA-N 470.529 3.620 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9126120 YZBDBQWNBVZZMV-OAQYLSRUSA-N 484.647 3.679 0 40 JHAB COc1cc(-c2nnc3s/c(=C/c4ccc(C(C)(C)C)cc4)c(=O)n23)cc(OC)c1OC 9189095 OPNNCKSYARFROC-YBFXNURJSA-N 451.548 3.689 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C)n1-c1ccccc1 9283506 NKEJRJAYMYECBE-UHFFFAOYSA-N 485.635 3.790 0 40 JHAB C[C@@H](c1nnc(S[C@@H](C(=O)NC(N)=O)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9396529 JTQWCFAOQKYCAQ-OXJNMPFZSA-N 482.585 3.982 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCc2ccccc21 9466089 PAFHKPQFQJJWJO-OAQYLSRUSA-N 468.619 3.968 0 40 JHAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1 9478124 SKHQRMNTJOHFIO-UHFFFAOYSA-N 498.630 3.512 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)cc1 9491114 VXDWEEZFDGQIOK-UHFFFAOYSA-N 495.919 3.513 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)c2)cc1 9507901 AZPJAGSSKBBGOX-UHFFFAOYSA-N 481.574 3.539 0 40 JHAB Cc1sc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)n(-c3ccccc3)c(=O)c2c1C 9631189 ARZXUTXATITAMP-UHFFFAOYSA-N 464.572 3.894 0 40 JHAB COc1cccc(-n2ccnc2SCC(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 9672172 JXZRWAKCIJNIHA-UHFFFAOYSA-N 482.587 3.665 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1)[C@H]1CCS(=O)(=O)C1 9689850 YDWLXIFXSSVNGZ-NRFANRHFSA-N 496.658 3.950 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CC(C)C)c1 9934226 MRPMXALDCBDVJH-NRFANRHFSA-N 467.522 3.694 0 40 JHAB CCN(CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCO3 10066889 JHTYKGQNPDDKBU-HXUWFJFHSA-N 455.536 3.540 0 40 JHAB COc1ccc(OC)c([C@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)c1 10298266 WNGRQZJSLYORIR-SFHVURJKSA-N 472.292 3.854 0 40 JHAB COc1ccc(CCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 10331339 KQPKQIPWCJYDPZ-UHFFFAOYSA-N 469.003 3.571 0 40 JHAB O=C(CNC(=O)c1cccc(Br)c1)Nc1cccc(-c2nnc3n2CCCCC3)c1 10421836 ACUPAIHVAPXBLS-UHFFFAOYSA-N 468.355 3.803 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 10441332 MPZXJHZJDVUPFR-UHFFFAOYSA-N 498.557 3.958 0 40 JHAB Cc1oc(-c2cccs2)nc1COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 11178967 DGVXGKZNEHTFDS-UHFFFAOYSA-N 464.540 3.995 0 40 JHAB COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC 12361781 QUSTZCORJDFICV-NRFANRHFSA-N 462.955 3.961 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2Cl)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12389653 RJSPNXIBISMDOS-HNNXBMFYSA-N 484.343 3.704 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12799394 YGVFCSRGHZJMOD-UHFFFAOYSA-N 481.446 3.674 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 12806502 VVKVOFKXTXWUBW-DEOSSOPVSA-N 479.602 3.697 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc1 12892612 XCEVTFICBHZDJX-LOSJGSFVSA-N 483.609 3.919 0 40 JHAB biogenic CCN(CC)Cc1nc(Sc2nnc(CCC(N)=O)n2C2CC2)c2c(C)c(C)sc2n1 13001798 DKXFKHLLJDELBB-UHFFFAOYSA-N 459.645 3.645 0 40 JHAB O=C(Nc1ccc(I)cc1)c1cccc(S(=O)(=O)NCc2ccco2)c1 13137180 MDSOQXDCWDLVLY-UHFFFAOYSA-N 482.299 3.615 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 13149490 SVPQQVNNVCXCAR-UHFFFAOYSA-N 495.395 3.728 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1C 13501288 PDCWPWWKHZKOPD-UHFFFAOYSA-N 462.525 3.906 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(C)cc1 13502496 ZBWIGVKOUMDPRV-SANMLTNESA-N 489.576 3.646 0 40 JHAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1 13692414 BLQLOUSXWNHTSE-IBGZPJMESA-N 484.599 3.703 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c(C)n1C[C@@H]1COc2ccccc2O1 14361548 KEMQBCCQBNTGCX-GOSISDBHSA-N 472.497 3.826 0 40 JHAB Cc1cc2nc(COC(=O)c3ccccc3NC(=O)c3ccc(Br)cc3)cc(=O)n2o1 15772356 HNPRWLQGILLCMD-UHFFFAOYSA-N 482.290 3.968 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 15971847 FJNXKKSNEWSWGE-YTEUAAESSA-N 490.563 3.952 0 40 JHAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)n1 16753829 ZELNGUOUBLASHD-UHFFFAOYSA-N 471.988 3.683 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(F)c3)nc2O)cc1 17308146 BGKWZHVNJKJUSZ-UHFFFAOYSA-N 477.539 3.592 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 17702383 IBFVBMLVDYEPED-OAQYLSRUSA-N 457.527 3.786 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N[C@H](C)c1ccc(F)cc1 17947683 SBYODPAXYZXFRB-CVEARBPZSA-N 473.549 3.740 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(CCOc4ccccc4)CC3)c2)c(C)c1 18121626 WRVJFANLNKUPCC-UHFFFAOYSA-N 493.629 3.941 0 40 JHAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 20005999 MUFFSBWFEQWCCL-JOCHJYFZSA-N 488.993 3.563 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC 20007163 MRZFWQBMBBOSSM-FQEVSTJZSA-N 484.574 3.549 0 40 JHAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20035036 XOUDKQNWYPFBKX-FQEVSTJZSA-N 485.027 3.879 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1OC 20765583 RNKCBWDRCBYHLF-UHFFFAOYSA-N 480.586 3.818 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccccc1 22429232 OLIBPKVKQXUYBD-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCC4)nc3c2=O)c1 23109027 ZUWJDMLGMPFYLS-UHFFFAOYSA-N 463.519 3.555 0 40 JHAB COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)c21 23137851 JDJZNPXFTJYQDW-UHFFFAOYSA-N 463.519 3.635 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)c1 25254482 HPZAVBVUDPBHMJ-IBGZPJMESA-N 469.607 3.789 0 40 JHAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1 25891071 QALFEZVUVVULNA-UHFFFAOYSA-N 474.970 3.844 0 40 JHAB Cc1cc(C[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl 27530962 ZMUXPASZAVFSHP-RTWAWAEBSA-N 467.437 3.571 0 40 JHAB CNS(=O)(=O)Cc1ccc(CNC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1 28731845 BHEGKONUZFAADJ-UHFFFAOYSA-N 482.389 3.594 0 40 JHAB O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(N2CCCCC2)cc1 29901749 QPHDXHSODSIMCL-UHFFFAOYSA-N 456.612 3.902 0 40 JHAB CC[C@@H](C(=O)N1CCC(C(=O)Nc2ccccc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 32810624 MCPIATIFUJNOOL-FQEVSTJZSA-N 452.946 3.822 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2[nH]c3c(c2C)C(=O)CCC3)CC1 32848123 HKJJHQRQAKSWRZ-QFIPXVFZSA-N 457.958 3.558 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([C@H](C)O)c3ccccc32)c1 33928054 FOQLRPRGMFJKOB-OFCHUQFISA-N 455.510 3.635 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(O)cc2)C1=O)N1CCc2ccccc2C1 34805888 YOBYTWODVXYMKL-HMAPJEAMSA-N 459.527 3.804 0 40 JHAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 34849547 JKXWKILTTVSLIB-UHFFFAOYSA-N 470.957 3.686 0 40 JHAB Cc1ccc(C(=O)c2cc(C)sc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 36350498 QJIXYRIRVTXTHA-UHFFFAOYSA-N 451.548 3.585 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCC(c2n[nH]c(C3CC3)n2)CC1 62620831 RGAOZLACMWEBAA-UHFFFAOYSA-N 493.633 3.642 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2c1cccc(Cl)c1 66087784 VHELDXFENSGIDI-OAHLLOKOSA-N 472.906 3.665 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc31)CCO2 67318505 LBCOQOFQNWMZLC-UHFFFAOYSA-N 479.496 3.848 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 70004315 ZJSGIMJJOQJCGY-DNQXCXABSA-N 483.572 3.722 0 40 JHAB CC(C)(C)OC(=O)N1CC[C@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1 98209756 HBGXFNDIESDQNB-RUZDIDTESA-N 452.507 3.989 0 40 JHAB CCCCOc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCOC)cc1 100872770 NYXAOVAAWRQXHH-FCQUAONHSA-N 462.593 3.673 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218342915 HSSKUGVCRGSTQD-MOPGFXCFSA-N 450.940 3.701 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c2ccccc12 222616847 VPHHBRBXDDDDGB-UHFFFAOYSA-N 474.966 3.964 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1cccc(C(F)(F)F)c1 222674791 XGPHKEBFNZZTTQ-UHFFFAOYSA-N 456.471 3.629 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 222676673 IZTONULLKABNPI-MRXNPFEDSA-N 481.014 3.776 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)Cc1ccccc1F 222760833 PXQGXNAINVXDAY-UHFFFAOYSA-N 479.426 3.944 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 223584206 HXGBVZXQHCUQJL-UHFFFAOYSA-N 498.601 3.541 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSc1ccc(C)cc1 224534328 QJTLWHQENXCCMN-UHFFFAOYSA-N 462.637 3.629 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 225215801 CSTNBLBCONZGTK-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)cc2)cc1 225713676 QUWZAAJTKBDPED-UHFFFAOYSA-N 459.058 3.732 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(OC(C)C)cc1 225861707 PUVSGKHWASGSSN-UHFFFAOYSA-N 460.596 3.516 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1 260741114 GFGHXOFVSYHQLX-HOYKHHGWSA-N 466.559 3.837 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260766305 GNRKDQGPKKDZGW-HSZRJFAPSA-N 487.666 3.737 0 40 JHAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 260769204 GMZKALICBQDZSD-JOCHJYFZSA-N 499.677 3.670 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 260772359 XNXBILFWBGJGCK-CABCVRRESA-N 454.976 3.698 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260883543 CGJMJMQSEHTLLN-RTWAWAEBSA-N 487.666 3.655 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1OC 408554517 SQLLBQJDCYFBEO-HNNXBMFYSA-N 487.405 3.728 0 40 JHAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 408596598 WZAXTOJZUWYQLG-UHFFFAOYSA-N 480.542 3.535 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)sc2c1CCC2 408622994 XFBCMKMMESDIQH-UHFFFAOYSA-N 471.000 3.780 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)OC)cc2)Cc2ccccc2)cc1 408623479 RFEDAIBNDNNVDW-UHFFFAOYSA-N 482.558 3.702 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1 408660009 KMZPOCLIGIASQZ-FQQGMQMYSA-N 462.502 3.582 0 40 JHAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2F)c(C)c1 408892500 ZZIKIWRFIWMANF-UHFFFAOYSA-N 456.543 3.963 0 40 JHAB O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)C[C@H]1Oc2ccc(Cl)cc2NC1=O 408970751 DDHCCYJGGVKDNP-QGZVFWFLSA-N 459.911 3.747 0 40 JHAB O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 409006336 NFEIFOWFNMMIHA-HNNXBMFYSA-N 475.369 3.619 0 40 JHAB COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409107642 SGGPXJWJNWSZAL-CXUHLZMHSA-N 478.730 3.951 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)ccc1Cl 409153713 MTIZFIDJLAVPNB-QGMBQPNBSA-N 488.905 3.920 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)n2CC)cc1 409157037 HPTQWCWQCGCRIE-QGZVFWFLSA-N 497.621 3.684 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)cc1OC 409207331 VLOWVESMYJBLTM-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB COc1cc(CNC(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)ccc1OCC(N)=O 515573044 NIVCZQUDJCIQAG-UHFFFAOYSA-N 484.965 3.852 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2cccnc2C)Cc2ccccc21 643567338 YZVBXVVVWJACSV-UHFFFAOYSA-N 457.578 3.686 0 40 JHAB O=C(Nc1ccc(I)cc1)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O 838293 QOLWZNCTVJUKHT-UHFFFAOYSA-N 469.238 3.739 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2CC)s1 916088 RITFXCGWYKQOTH-UHFFFAOYSA-N 452.993 3.984 0 40 JHAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1Cl 931591 BITJNBRVTUTTNX-UHFFFAOYSA-N 477.074 3.831 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CC[C@H](C)C5)CC2)cc1 1377144 DIFRWSANUNAYSU-INIZCTEOSA-N 456.637 3.944 0 40 JHAB aggregator O=C(C[C@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 1460118 VESIVLBDHCNMFG-FQEVSTJZSA-N 461.449 3.921 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ncc(Cl)cc1Cl 3273394 ZBYRCEFKCLSFIH-UHFFFAOYSA-N 486.377 3.749 0 40 JHAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(I)cc2)c1C 3294299 IEOCWVLWULBNRR-ZDUSSCGKSA-N 455.292 3.957 0 40 JHAB COc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)cc1 6182803 ONGSIKNXNHVPJC-UHFFFAOYSA-N 464.547 3.706 0 40 JHAB Cc1ccc2cc(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2c1C 6410273 UHIVPABNWHHKQJ-QFIPXVFZSA-N 450.587 3.645 0 40 JHAB CCCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 6481549 VYSWRQPTAKKYIO-QGZVFWFLSA-N 459.616 3.501 0 40 JHAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N(Cc1ccc(F)cc1)C1CCCCC1 8855568 SSZZURCXQPOZAO-QGZVFWFLSA-N 481.615 3.640 0 40 JHAB CCc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)n2)cc1 8862091 KIQLGQJECAWASP-DEOSSOPVSA-N 462.531 3.541 0 40 JHAB COc1ccc(C(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)c2ccc(OC)cc2)cc1 9052046 YRIRQSLANYMEHE-UHFFFAOYSA-N 450.535 3.619 0 40 JHAB Cc1nc2sc3c(c2c(=O)n1NC(=S)NC(=O)C12CC4CC(CC(C4)C1)C2)CCCC3 9090245 WVBNEAIHWZGGGJ-UHFFFAOYSA-N 456.637 3.806 0 40 JHAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9166670 CLGLPJUITANLNY-OAQYLSRUSA-N 464.543 3.538 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(F)cc1 9210219 DBSWNUFAAFQILV-NAVOZUGXSA-N 469.472 3.596 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)C1=O 9336178 IAXXPNBCQLNVDW-AREMUKBSSA-N 453.502 3.614 0 40 JHAB Cn1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(-c2ccc3c(c2)OCCCO3)n1 9339412 ZJWAFNCCUYNVGX-AVRWGWEMSA-N 460.534 3.994 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c1 9440042 AUEANTYKDLRXOY-UHFFFAOYSA-N 465.742 3.693 0 40 JHAB O=C1CN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c2ccccc2N1 9489314 BDKLNPSYOCXYDK-UHFFFAOYSA-N 455.923 3.521 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccccc1C(=O)c1ccccc1 9492024 YMXCSESZEUIGFC-UHFFFAOYSA-N 473.529 3.588 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)c1 9549435 RNCIMWPXFXVYRC-UHFFFAOYSA-N 476.529 3.928 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCCC1 9586956 HUZSNYJMOOZSIY-UHFFFAOYSA-N 491.997 3.902 0 40 JHAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2ccc3ccccc3c2)c1C(=O)OC 9701106 XQUVLVXLZJNWPS-UHFFFAOYSA-N 487.555 3.921 0 40 JHAB Cc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 9782570 QLUBZMVJIQLECC-FXAWDEMLSA-N 482.631 3.606 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)CC1 9847300 UUVZMJCRMPQJLT-UHFFFAOYSA-N 467.570 3.869 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(NC(=O)c3cccs3)c2)C1=O 9870179 VLHWJIXLDKXEPQ-DEOSSOPVSA-N 462.531 3.589 0 40 JHAB COc1ccc(C)cc1CN(C)C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 9918883 BMYGUBYDICJOQZ-UHFFFAOYSA-N 482.558 3.848 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1OC 9974433 KZWWIJCHTBDFDI-CQSZACIVSA-N 483.384 3.506 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)cc2)cc1 10919801 OKBIJEPJGWLRIV-OAQYLSRUSA-N 489.601 3.883 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCCC2 12064305 GYZZGHMGDDHMSY-UHFFFAOYSA-N 475.636 3.804 0 40 JHAB O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC(O)(c2ccc(Cl)cc2)CC1 12323270 PNBGHLFXKFGTMX-UHFFFAOYSA-N 480.996 3.789 0 40 JHAB biogenic Cc1cc(NC(=O)CCCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(F)cc2)no1 12492050 MZFYFQONBJTOJU-UHFFFAOYSA-N 458.534 3.709 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)ccc1F 12520890 WNVKPOUWLLGNSR-QHCPKHFHSA-N 455.555 3.968 0 40 JHAB CCCCn1c(SCc2cn3ccccc3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12579201 PHUHWSPCTFUEBC-UHFFFAOYSA-N 485.635 3.797 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c2c[nH]c3ccccc23)cc1 12932678 NIHCMWWRFZGFCP-QXTOGSDESA-N 488.588 3.925 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13497055 RZHGZEQNIQLWJD-XMMPIXPASA-N 451.546 3.999 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(O)cc2)C1=O)N1CCN(c2ccccc2)CC1 13511045 JURNOCKXEPFJIY-HAVVHWLPSA-N 488.569 3.568 0 40 JHAB O=C1[C@@H]2C3C=CC([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]31 13810198 LGSCZYAJYQFHDG-CVUDOADXSA-N 467.308 3.721 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c1 14086381 XFEBPWNKRNFUQE-HHHXNRCGSA-N 471.513 3.724 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)C1=O 14199556 DYKPBNINWXTVJZ-AREMUKBSSA-N 493.947 3.738 0 40 JHAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCNC(=O)CCC(=O)c3ccccc3)n2)cc1 16046888 IYFHWFSLWOGKKJ-UHFFFAOYSA-N 479.558 3.770 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(Cl)cc2Cl)cc1Cl 16187930 FECYWBPOMUZQTF-UHFFFAOYSA-N 451.759 3.592 0 40 JHAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 16705615 QDMFWQLNKCVKFO-UHFFFAOYSA-N 454.552 3.873 0 40 JHAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc2c1 17010408 GCHRGAQIOJXPTE-KRWDZBQOSA-N 459.593 3.965 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1-c1nc(-c2ccc(F)cc2)no1 17011474 QVGMTSOMWKXXHV-UHFFFAOYSA-N 462.437 3.689 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)COc1c(C)cc(Br)cc1Cl 18978060 XJIQASZMFMKHMM-UHFFFAOYSA-N 499.745 3.939 0 40 JHAB O=C(C[C@H]1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 19819491 RGDGJZFFTHMINU-FQEVSTJZSA-N 450.449 3.518 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 20020013 LNCYGSRVNGVXIM-UHFFFAOYSA-N 484.574 3.817 0 40 JHAB Cc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20106303 CCHWXIXVNCOFJL-UHFFFAOYSA-N 479.440 3.958 0 40 JHAB CCOc1cccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1 20458623 CIAUXTKDZFERQT-UHFFFAOYSA-N 454.548 3.849 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(C)cc1 20674559 UBHTVSSEGBNXJY-SFTDATJTSA-N 488.510 3.542 0 40 JHAB O=S(=O)(Cc1ccc(Cl)cc1)c1nc2ccccc2nc1N1CCC2(CC1)OCCO2 23125644 IBXDRKSFUUHIGD-UHFFFAOYSA-N 459.955 3.600 0 40 JHAB Cc1ccc(-c2ccsc2C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 23866157 KUKNXYMAKXCDBJ-UHFFFAOYSA-N 450.589 3.751 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@H](c2ccsc2)N(C)C)nn1-c1ccccc1C(F)(F)F 25331023 HYTLZFRNLKERRF-QGZVFWFLSA-N 450.486 3.654 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3F)CC2)cc1 25412397 JZXOOBLAJROOSB-UHFFFAOYSA-N 476.552 3.843 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 32104059 NQRLWEYQDCLTBI-GOSISDBHSA-N 456.384 3.583 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640467 BCIGZWSYCZJCKJ-SJLPKXTDSA-N 452.985 3.632 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CN3C(=O)C(=O)N(Cc4cccs4)C3=O)n(-c3ccccc3)n2)cc1 32810139 MSXXXUYOBYETEX-UHFFFAOYSA-N 499.552 3.839 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4cccc(F)c4)cn23)cc1 33284373 USAXDWIMJDQHAI-UHFFFAOYSA-N 479.493 3.638 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2C)cc1 33287584 CEACOYWVYGPMBA-UHFFFAOYSA-N 452.536 3.563 0 40 JHAB CN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccccc1 33568941 UVBNQFHFOCFXCH-UHFFFAOYSA-N 486.977 3.981 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C1=O 33572250 YGMIQMPSILJEMV-SGEFVQMOSA-N 475.475 3.553 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(Br)cc1F 34766449 QDYWUEJZUSMBBQ-UHFFFAOYSA-N 459.337 3.601 0 40 JHAB CCCCN(CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)Cc1nc2ccccc2c(=O)[nH]1 35354969 QUCFZXQUVFGZFF-UHFFFAOYSA-N 458.566 3.966 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CC(=O)Nc3ccccc31)CC2 36451005 SLYBHHLEAVVIMC-VWLOTQADSA-N 463.559 3.698 0 40 JHAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(Cc2csc3ccccc23)CC1 40017370 VIDCZQMGFGTZOQ-UHFFFAOYSA-N 473.620 3.765 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)cc1Cl 51357806 KJDRNIIKRXLEIH-UHFFFAOYSA-N 467.884 3.651 0 40 JHAB Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c1C 57504412 JAQBGEIWGDXWFW-UHFFFAOYSA-N 458.453 3.608 0 40 JHAB CCCOC(=O)c1cc(Br)ccc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 58441972 MGIGLJLZFIWCPZ-HUUCEWRRSA-N 465.344 3.520 0 40 JHAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(N2CCCS2(=O)=O)cc1 62734760 CVSBIYHSIXGWTG-UHFFFAOYSA-N 490.629 3.801 0 40 JHAB CCOc1ccc(NC(=O)c2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)nc2N)cc1 67336519 NJUJVLWFBHPZJE-UHFFFAOYSA-N 466.973 3.998 0 40 JHAB CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4cnc5ccccc5c4)n3)ccn2)CC1 67879604 DRUIUJCCYDPCQT-DEOSSOPVSA-N 483.576 3.685 0 40 JHAB biogenic,in-vitro O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1cccc(COc2ccc3c(c2)OCO3)c1 84374405 HRBGHKPGOBGSNB-HARLFGEKSA-N 469.563 3.659 0 40 JHAB CCOC(=O)[C@@H]1S[C@]2(C(F)(F)C(F)F)C[C@]1(O)c1c(c(OC)c3occc3c1OC)O2 100151110 HSTSJRSSHFKGQN-WBAXXEDZSA-N 466.405 3.695 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 106535646 JJHRXZGFKLPUEV-LYXWCMDISA-N 453.901 3.527 0 40 JHAB C[C@H](CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1)OC(=O)[C@H]1C[C@@H]1c1cccc(F)c1 106802890 WUCCWUOXJPJQOP-DWPCHRKESA-N 468.544 3.948 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2[C@H]1c1ccccc1 108091764 UYCYBRHDGDVKRE-FCYPAOMHSA-N 496.588 3.987 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 147486812 AOLOXXDPHXSEIF-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c2ccccc2O1 222551324 SQIZHMMRCFBVIJ-OAQYLSRUSA-N 488.606 3.529 0 40 JHAB O=C(NCCOc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 223578504 LVOYSNBPVGFZHM-LJQANCHMSA-N 456.539 3.575 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223598531 NISWXWPJYPTCGC-DEOSSOPVSA-N 487.666 3.957 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223784151 HLBGMXGDFHCOCG-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)Oc3ccc(C)cc32)cc1 224504659 SEYGRCUXUYTHEJ-DEOSSOPVSA-N 468.550 3.758 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224604961 OSUVXRZEBUIDHY-HSZRJFAPSA-N 487.666 3.649 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Br)cc1F 224748355 ULHYWLOWJXQAEE-QGZVFWFLSA-N 459.337 3.780 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCC1 224777820 UQEITFCRVZETLE-UHFFFAOYSA-N 469.651 3.941 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21 225063244 RLPGYCOVVUFIBG-UHFFFAOYSA-N 487.525 3.804 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1 225182690 NNDLWQLZRRWAAK-UHFFFAOYSA-N 473.620 3.992 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225406535 JVMGYMKIYPXAQM-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225876592 MQUOAHGYEYTMQN-NRFANRHFSA-N 499.555 3.607 0 40 JHAB CC(C)C[C@H](C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 245228388 UUXCFUZHJBRPBD-KCZVDYSFSA-N 463.530 3.691 0 40 JHAB O=c1c(=Cc2cccc(Br)c2)sc2nc(-c3ccccc3Br)nn12 254790252 CKBUJHMZODTJCF-UHFFFAOYSA-N 463.154 3.891 0 40 JHAB O=C(COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 256027992 NGRKJESAEBJDRU-JWQCQUIFSA-N 484.508 3.813 0 40 JHAB Cc1nc(C)c(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)s1 257255650 KIIGLOCKDYJIEB-UHFFFAOYSA-N 492.041 3.964 0 40 JHAB Cc1n[nH]c(C)c1Cc1ccc(C(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)cc1 257291021 QFGOGBHCCGNNBF-MUUNZHRXSA-N 484.604 3.664 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260883480 CFBOSZGXHXAIOP-CVDCTZTESA-N 491.629 3.622 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 408547344 IPGCMZGKTWGPRP-UHFFFAOYSA-N 481.574 3.912 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCOCC1 408623800 PUWMEDFBVNBKHA-UHFFFAOYSA-N 462.877 3.940 0 40 JHAB CCn1c(S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632747 KEALDLRSTGKDOZ-GRSHGNNSSA-N 469.519 3.987 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 408642995 QISGLXMGLPJYMP-VWXAATNXSA-N 472.541 3.964 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408851022 UPHMTYJLUOJSQA-RNHBDSLOSA-N 462.571 3.586 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 408906521 GMRCGBJAVCYVPQ-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O 409232950 JEXVOYHVVJDRGW-MDWZMJQESA-N 491.303 3.600 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 409245783 ZCDPYYWXVCHPDE-LICLKQGHSA-N 488.338 3.778 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCc3ccccc3)[C@@H]21 524730389 HMMOFQAFPYEWQQ-HHHXNRCGSA-N 499.567 3.958 0 40 JHAB biogenic CNC(=O)C12CCCCN(C(=O)c3ccccc3C)CCOc3ccccc3C(=O)N(CC1)CC2 643574113 CHNLHTXRKKELHD-UHFFFAOYSA-N 477.605 3.669 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccc(OC)cc3)cc2c1 880700 XMDVFSWUAMSWNM-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 926636 NZZZKRYJFFUYKL-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1cc(Cl)ccc1Cl 1289196 CQNHKXATOIOYSB-CQSZACIVSA-N 477.300 3.564 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 1289839 ZQBRXTIMCZOFMC-LBPRGKRZSA-N 470.831 3.902 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1339251 CUHJXWIYEQVKCY-RUZDIDTESA-N 487.491 3.843 0 40 JHAB COc1ccc(-n2ncc3c(SCC(=O)Nc4nc5c(s4)CCCC5)ncnc32)cc1 1346651 NBIQKYGCOOKDFX-UHFFFAOYSA-N 452.565 3.890 0 40 JHAB C[C@](O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 1391957 ZNZGIDRHHDBVMY-INIZCTEOSA-N 466.275 3.631 0 40 JHAB CCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O 2108031 QMMGFWNPVRJLEY-XUZZJYLKSA-N 451.954 3.933 0 40 JHAB biogenic O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)N1CCOCC1 2263464 KDXUQOOZEXOVGF-LFIBNONCSA-N 464.952 3.979 0 40 JHAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C1 2349999 MFXINWZTNXNBOE-GJZGRUSLSA-N 484.651 3.698 0 40 JHAB Cc1ccc(CN2CCc3c(OCC(=O)N4CCN(c5ccccc5)CC4)cccc3C2=O)cc1 2716412 UEIYOENJIJNRPI-UHFFFAOYSA-N 469.585 3.921 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 3415377 DDJYLCDFHDBSAX-UHFFFAOYSA-N 497.596 3.850 0 40 JHAB COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)Cc4cccs4)C[C@H]2C(=O)N3)cc1 3840428 DHHVZRWTXDVYPO-MBSDFSHPSA-N 475.570 3.708 0 40 JHAB biogenic,in-vitro CCN(CC)CCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 6193127 MVZDTHUOYIXFKW-QFIPXVFZSA-N 458.672 3.732 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)cc2c1 8582930 JDHNYECBKRLPNP-SQJMNOBHSA-N 470.577 3.798 0 40 JHAB CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 8742969 GTBYYVAKXYVRHX-BVSLBCMMSA-N 480.565 3.666 0 40 JHAB biogenic Cc1nc2cc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@@H]3CCS(=O)(=O)C3)ccc2o1 8965654 YYMUSCQOFFNPCZ-MRXNPFEDSA-N 465.535 3.679 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(C)cc1 9030771 ZHEVZQLUMPGLNF-YMFQVDJJSA-N 452.963 3.760 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)NC(=O)N[C@@H]1C 9257897 PMXIZRXJCXREPO-OAHLLOKOSA-N 467.551 3.505 0 40 JHAB COc1ccc(CCNC(=O)CSc2ccc3nnc(-c4ccc(C)cc4)n3n2)cc1OC 9415119 SOCIGRSJAAOAIK-UHFFFAOYSA-N 463.563 3.568 0 40 JHAB COc1ccc(NC(=O)[C@H](NC(=O)C2CCCCC2)C(C)C)cc1S(=O)(=O)N1CCCCC1 9453281 HVKGUPNPVJAVEQ-JOCHJYFZSA-N 479.643 3.529 0 40 JHAB C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9492642 UKTPLKKAXUYFRR-CYBMUJFWSA-N 451.474 3.704 0 40 JHAB CC(C)c1ccccc1-n1c(SCC(=O)N2CCNC2=O)nc2cc(Cl)ccc2c1=O 9538340 RPSZQSHKBRUGHX-UHFFFAOYSA-N 456.955 3.806 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9815909 UUPNAKMUQKHARI-UHFFFAOYSA-N 470.591 3.766 0 40 JHAB O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccc(Cl)cc1 9906823 RXLCRNOMGALXHA-IBGZPJMESA-N 451.876 3.809 0 40 JHAB COc1cccc(CNC(=O)COC(=O)c2cc(Br)c(Br)s2)c1 9962727 SMMMQKUKVKPINC-UHFFFAOYSA-N 463.147 3.755 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCCO4)nnc12 10058261 JUFFPLJMZNYVJF-UHFFFAOYSA-N 493.589 3.982 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)ccc1Cl 11441356 QKUWBPDQRKPWPJ-INIZCTEOSA-N 478.998 3.895 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)ccc2Cl)cc1 12584985 FFZGFLYLRFKHSK-GASCZTMLSA-N 452.960 3.789 0 40 JHAB CCCCN(Cn1nc(-c2ccc(Br)cc2)[nH]c1=S)[C@H]1CCS(=O)(=O)C1 12787554 KWUOCIAVLBRVQQ-HNNXBMFYSA-N 459.435 3.617 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1 12905959 YDYZUGYFJWPACV-OAQYLSRUSA-N 467.616 3.883 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cc3cc(Cl)ccc3o2)C1=O 12925310 FOMAHRZDBVJDGF-HSZRJFAPSA-N 454.866 3.897 0 40 JHAB CCC[C@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501024 JLXZVQIZWAJZEZ-XMMPIXPASA-N 460.582 3.597 0 40 JHAB CCN(C(=O)CN[C@@H](C)c1ccc(-c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14138625 QVHRXTAUALSFGE-FQEVSTJZSA-N 497.599 3.538 0 40 JHAB COc1ccc(C[C@@H](NS(=O)(=O)c2ccc(CNC(C)=O)cc2)c2ccc(OC)cc2)cc1 14202294 YYQLNBLVEWUZJW-RUZDIDTESA-N 468.575 3.602 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCO2 14398524 WGTSKGVGIPFUEM-UHFFFAOYSA-N 464.849 3.882 0 40 JHAB Cc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncn(C)c(=O)c12 14878086 XUGYOYQXXYRAIK-UHFFFAOYSA-N 458.587 3.851 0 40 JHAB CCOc1cc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc(OCC)c1OCC 15864802 TVFBRBLHJGAQFH-UHFFFAOYSA-N 478.567 3.684 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c1 15980590 YQPQMMHGQLIBKK-UHFFFAOYSA-N 477.542 3.717 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1 19856941 MMDBYEMVIQMLDL-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20047044 GVHPMTMTOOIEBP-LJQANCHMSA-N 498.601 3.926 0 40 JHAB COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 20488837 AYHCVCCRQDBKTM-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB COc1cccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc(OC)c(OC)c4)c3n2)c1 21663770 RWTMUTCSPWUFSK-UHFFFAOYSA-N 484.512 3.981 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1Cl 22269397 ZLDCKCQPYBXPQW-HSZRJFAPSA-N 487.021 3.987 0 40 JHAB O=C(CN1CCN(Cc2ccc3c(c2)OCCO3)CC1)N(Cc1ccccc1)Cc1ccccc1 22919419 HUPWPDVWORVABY-UHFFFAOYSA-N 471.601 3.804 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1 22930060 DDKUSILDXAPWMU-HNNXBMFYSA-N 452.418 3.514 0 40 JHAB COc1cc(N2C[C@@H](C(=O)N(Cc3c(C)noc3C)c3ccccc3)CC2=O)cc(OC)c1OC 23113277 BRXFWWQUUAIQAV-SFHVURJKSA-N 479.533 3.904 0 40 JHAB NC(=O)N[C@H](CC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccc(Cl)cc1 27226052 MLOPJSBLOAAARI-CYBMUJFWSA-N 454.708 3.612 0 40 JHAB COc1ccc(N[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCCC1 28838153 FZXIRWOQVVJZAD-KNEUKCCGSA-N 475.655 3.755 0 40 JHAB Cc1nc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)sc1Cc1ccc2c(c1)OCO2 32674876 UYTKUUIYGYWADD-OAHLLOKOSA-N 453.495 3.902 0 40 JHAB CCN(CC)[C@@H](CNC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1cccc(OC)c1 32802474 HGXQFZZBNPLTBG-SANMLTNESA-N 495.668 3.661 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)C1=O 32835415 UHKDBWQUECYMDL-MHECFPHRSA-N 462.531 3.876 0 40 JHAB COC(=O)c1c(C)cccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)c1 32848551 DZKKIBSLVWHXEN-YJBOKZPZSA-N 474.579 3.900 0 40 JHAB O=C(NCc1ccnc(N2CCCC2)c1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 32905532 MOORTVMBNZJOKE-UHFFFAOYSA-N 497.448 3.706 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N(C)C 32983084 MWVPFJYFJVCZGV-VWLOTQADSA-N 493.629 3.869 0 40 JHAB O=c1n(Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc2ccc(-c3ccccc3)nn12 33309467 LCHABMPNWHTMEX-UHFFFAOYSA-N 454.368 3.555 0 40 JHAB CCOC(=O)/C=C1/SCC(=O)N1CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 33469846 HEZCNBZFMQKJNU-QGOAFFKASA-N 460.625 3.852 0 40 JHAB COc1ccc(C(=O)NCCCN(C)c2ccccc2)cc1S(=O)(=O)N1CCCC[C@H]1C 34870141 RDLJVNXEDKKSJE-LJQANCHMSA-N 459.612 3.515 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(OC)cc5)nn4ccn23)cc1 38487003 KTVKIBFGHLKRPE-UHFFFAOYSA-N 460.519 3.792 0 40 JHAB CN(C)CCN(C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(Br)c1 40157914 PFRBGTHDPJHIRO-HXUWFJFHSA-N 460.372 3.775 0 40 JHAB COCc1nn2c(C)c(C(=O)Nc3ccc(OC)cc3)nnc2c1-c1ccc(OC)c(OC)c1 40372635 HQYYTRJTTNPJPK-UHFFFAOYSA-N 463.494 3.524 0 40 JHAB O=C(C1CCN(Cc2nc(-c3ccccc3)no2)CC1)N1CCN(c2ccccc2Cl)CC1 40926767 USPYNWFHVUZQNW-UHFFFAOYSA-N 465.985 3.951 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c1OC 57472528 NQTARAOBUXEZKI-UHFFFAOYSA-N 455.580 3.868 0 40 JHAB CCc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)c1 57503088 CDWUQUPOGVHITN-UHFFFAOYSA-N 454.490 3.723 0 40 JHAB COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 58085852 JJAXLEWDBLIFSO-SFTDATJTSA-N 464.031 3.760 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1)S(=O)(=O)c1cccs1 58317071 AGVJICWTHPSKTG-UHFFFAOYSA-N 460.581 3.902 0 40 JHAB CCOc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)cc1OCC 67237808 QVSNTPRBEDQYQH-UHFFFAOYSA-N 486.638 3.937 0 40 JHAB O=C([C@@H]1CCCN1Cc1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 70004153 FLBHIMGHEMTZNL-QFIPXVFZSA-N 465.985 3.699 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 100901588 SGZMIGCRNWUUFO-HJOGWXRNSA-N 460.486 3.764 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1cc(Cl)ccc1OC 222667825 XKXLJHZPMAJQHR-UHFFFAOYSA-N 452.960 3.713 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222996346 YZDCRSAMECQOGB-HSZRJFAPSA-N 487.666 3.612 0 40 JHAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1cc(Br)ccc1OC 223284432 LTIGGALIVYIXAT-UHFFFAOYSA-N 458.359 3.780 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)s2)cc1 223748202 BHHWMPZQVMMYKX-UHFFFAOYSA-N 492.026 3.572 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224682230 UBQIILYWOJDESY-LJQANCHMSA-N 494.057 3.666 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 224992224 JBNURPVGPVWLLU-UHFFFAOYSA-N 465.575 3.909 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc2n1Cc1ccccc1 225741874 OLFBNLUMGZYBLD-UHFFFAOYSA-N 460.602 3.916 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2nc(O)c3c4c(cnc3n2)C(=O)C[C@@H](/C=C/c2ccccc2)C4)C1 253564556 GQNNCBCSYXOVFM-MIMFYIINSA-N 472.545 3.968 0 40 JHAB COC[C@@H](C)NC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC(C)C)c2)CCOCC1 257222712 DUKNBSYAJJFDHB-HXUWFJFHSA-N 452.595 3.982 0 40 JHAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)on1 257279249 OFTFCLVEZAKXBT-AVRDEDQJSA-N 490.000 3.685 0 40 JHAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc4c(c3)ncn4C(C)C)C2)c2cnccc2n1 257297173 RGFHSSCXAPBCMC-HHHXNRCGSA-N 472.593 3.972 0 40 JHAB COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2cccc(-n3cnnc3)c2)C1 257327712 XCJHVEQCLRYSIG-IBGZPJMESA-N 456.506 3.878 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260744037 NLJULCQFANBERH-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(OC)cc2OC)cc(I)c1OC 408558169 SBXQWNQUHSJRLI-UHFFFAOYSA-N 457.264 3.968 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)NCC(C)C 408592223 KTGXFWUEEGVAIG-UHFFFAOYSA-N 483.556 3.911 0 40 JHAB CCN(CC)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408593264 PVNUPUJICYXTGG-UHFFFAOYSA-N 454.976 3.729 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408642380 OJGDMHAMNCSCPE-COPCDDAFSA-N 460.530 3.887 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 408667241 PWHISZMNOJZJDK-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1 409112070 AUWLOTBMLPESCP-IBGZPJMESA-N 465.575 3.891 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccccc1 409189953 OGARUGLODUZFSH-GOSISDBHSA-N 452.532 3.531 0 40 JHAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1OC 409360435 PWQWHONVUMCVAY-UHFFFAOYSA-N 473.986 3.929 0 40 JHAB COc1cccc(N2CCC(O)(CN3[C@@H](c4ccccc4)C[C@@]4(C)[C@@H](O)[C@@H](O)CCC[C@@H]34)CC2)c1 585283897 PQFQJQQEJCMLQA-YTZCDUBRSA-N 480.649 3.754 0 40 JHAB CC[C@@H]1c2cccn2CCN1C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558957 XFUJCBFCYRHSMA-XMMPIXPASA-N 492.664 3.785 0 40 JHAB CC(C)Cc1cc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)n(C)n1 643560416 QSOAEKALTNDKPT-HHHXNRCGSA-N 466.626 3.763 0 40 JHAB CCOc1cccc2c1OCCOCCN(C(=O)c1cc(CC(C)C)nn1C)C[C@@H]1CCCN1C2 643567515 JGGHJKSJDNWOKG-QHCPKHFHSA-N 484.641 3.533 0 40 JHAB CN1CCCCCCN(C(=O)c2ccc(O)nn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583311 OOMYHXJZZVCCEU-QFIPXVFZSA-N 488.588 3.961 0 40 JHAB Cc1cc([C@@H](C)NC(=O)Nc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)ccc1F 1668875189 GSZUTHVHKRZYKX-MRXNPFEDSA-N 458.538 3.864 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1OC 887526 WHGBJUIWGYRYIW-LJQANCHMSA-N 490.589 3.538 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(Cl)cc3)n2)cc1 1372833 RONRNGJLLGPAPZ-UHFFFAOYSA-N 462.897 3.893 0 40 JHAB 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CCC[C@@H](C)c1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191079 NBDVALMUODDUHX-IEBWSBKVSA-N 483.638 3.980 0 40 JHAB C[C@H](OC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C(=O)NCCN1C(=O)CSC1=O 9220655 KRQDFAKHBDBWJS-ZDUSSCGKSA-N 495.479 3.806 0 40 JHAB Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCCCCC1 9356135 NICBGMQHZZENBW-UHFFFAOYSA-N 482.606 3.610 0 40 JHAB COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc3S2(=O)=O)cc1OC 9416688 IUPLNWIYSJKBNK-DEOSSOPVSA-N 494.569 3.903 0 40 JHAB CC1(C)Cc2sc3c(=O)n(Cc4ccccc4)c(=O)n(CCN4CCCCC4)c3c2CO1 9435929 ZUIDFFAFDNTZLD-UHFFFAOYSA-N 453.608 3.610 0 40 JHAB Cc1cc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)cc(C)c1O 9509689 KGGGPXXNLKGHEZ-KRWDZBQOSA-N 499.658 3.857 0 40 JHAB CC[C@@H](C)c1ccc(NC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9589333 OQOWJDGKAIBIDD-IAGOWNOFSA-N 463.625 3.735 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 9647551 GAZGZLNBFILBTJ-UHFFFAOYSA-N 473.558 3.937 0 40 JHAB 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COc1ccc(-c2cc(CNCC3=NO[C@@H](Cc4cc5c(c(OC)c4OC)OCO5)C3)on2)cc1 12371029 HZFMUMSWZXBMMM-IBGZPJMESA-N 481.505 3.573 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(F)cc3F)/c(=N/NS(=O)(=O)c3ccccc3)oc12 12437566 MEZKUWPRQAOIOT-VYIQYICTSA-N 485.468 3.766 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cc1 12530373 RSYYPLQWVHLMOW-UHFFFAOYSA-N 473.529 3.940 0 40 JHAB Cc1cccc(N2CCN(CC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1C 12554603 RFRGKTIGBGLSEJ-UHFFFAOYSA-N 462.516 3.541 0 40 JHAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12769949 UBKFEYLWYKGUAI-JBEBIEQOSA-N 484.528 3.748 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc(OC)c1OC 12797652 NNTKMLCXBDLHQZ-RUDMXATFSA-N 460.958 3.602 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)cc1)c1ccc(F)cc1 12880831 CPXOCGOUFHKUBE-CKJXQJPGSA-N 454.589 3.722 0 40 JHAB CCOC(=O)c1sc2nc([C@H](C)Sc3nnc(NC[C@H]4CCCO4)s3)[nH]c(=O)c2c1C 12919216 VOCIYNJWFAFLHD-WDEREUQCSA-N 481.625 3.765 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1ccc(C(F)(F)F)cc1 12943289 XFTLWASTSRIWOM-YVLHZVERSA-N 464.421 3.900 0 40 JHAB COc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 13068960 AXMCHSMPJHMDKA-GJZGRUSLSA-N 463.625 3.949 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)C1 13100545 JRLUUFLSTAZDMM-KRWDZBQOSA-N 454.552 3.519 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(CN2CCCCCC2=O)n1CC 13138321 LCPDRAJFRPOSBD-UHFFFAOYSA-N 499.593 3.854 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501290 FILAMUIVMRITTQ-UHFFFAOYSA-N 478.524 3.688 0 40 JHAB Cn1c(SCc2ccccc2)nnc1C1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1 13565096 YQJUFFZRCNRMMA-UHFFFAOYSA-N 465.579 3.654 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 13647449 PUWDLYPQSUIYQS-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 14398100 AOKGIWPHWSEZSA-UHFFFAOYSA-N 494.617 3.813 0 40 JHAB CCOC(=O)c1c(C)oc2nc(COC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)nc(N)c12 14707754 OYVROIJNWGCGTD-UHFFFAOYSA-N 481.505 3.617 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3Br)cc21 15781369 WQIICEVHKOLIKG-UHFFFAOYSA-N 473.414 3.742 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccn(Cc4c(F)cccc4Cl)c3=O)sc2c1 15882800 PKNDHWLABDFDDS-UHFFFAOYSA-N 491.953 3.955 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 15932804 WASLNPCWADUWPB-CQSZACIVSA-N 476.904 3.659 0 40 JHAB Cc1ccc(OCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cs2)cc1 16230751 HTQWWRIYFGAURG-UHFFFAOYSA-N 485.631 3.794 0 40 JHAB O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccc(I)cc1C(=O)O 16428796 IZAVMYQCARKGPX-UHFFFAOYSA-N 490.706 3.535 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NC[C@@H]5CCCO5)nnnc4c23)CS1 20057227 MOKZBXANLJCEEZ-ZDUSSCGKSA-N 472.640 3.630 0 40 JHAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)CC1 20380981 BIYFMHVORZODEN-UHFFFAOYSA-N 484.574 3.864 0 40 JHAB Fc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(Cc3ccccc3)CC2)cc1 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CUVAMUGIEOYQOV-QRQCRPRQSA-N 465.333 3.525 0 40 JHAB O=C(O)C1(CCc2ccc(Br)cc2)CCN(S(=O)(=O)c2ccccc2)CC1 34936186 DJTGGPRPMGMSQQ-UHFFFAOYSA-N 452.370 3.937 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1C 35375689 DBRCBXYGORSSPH-CPBHOCDRSA-N 490.563 3.952 0 40 JHAB Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)N(C)C2=S)cc1C 39556393 ZJZAJQZYIZAANZ-IWIPYMOSSA-N 488.613 3.721 0 40 JHAB COc1ccc(CCC(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)cc1OC 40122723 MZILFUZLZYPEGJ-UHFFFAOYSA-N 459.502 3.874 0 40 JHAB CCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 44803606 ZICINZNAQXAPMS-LJQANCHMSA-N 463.557 3.733 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc1Cl 57473244 TUQZTYAUTLTPDP-UHFFFAOYSA-N 469.950 3.768 0 40 JHAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccccc1N1CCOC1=O 58172394 RUSIOOHNAQIYCW-UHFFFAOYSA-N 461.721 3.869 0 40 JHAB Cc1ccc(Cl)cc1N1CCN([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 62656784 QSZLHNJXLNQDDW-LJQANCHMSA-N 491.057 3.582 0 40 JHAB COc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c1 67219356 SRYFLNQTQJVWFL-UHFFFAOYSA-N 476.880 3.514 0 40 JHAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCCc3ccc(Cl)cc3)c(=O)c2s1 67225770 DLHCBEDGQSNREL-UHFFFAOYSA-N 467.982 3.502 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccccn1)c1sccc12 67263404 QGZQGRJTKUBNAW-UHFFFAOYSA-N 456.940 3.832 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67287067 HQQHUXMPMFZXOK-XMMPIXPASA-N 480.634 3.710 0 40 JHAB COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1 95232849 OPRYDMUKQBPRFN-AREMUKBSSA-N 454.578 3.637 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21 100218273 HJRPWMQCDYZUOL-IKOOFXLXSA-N 463.537 3.713 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 101361537 XSISGUOQSYXYCZ-VPBXCIAMSA-N 464.477 3.814 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1 138868979 AQKDIOYVCGYVDN-MRXNPFEDSA-N 489.366 3.999 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c2ccccc12 222630695 SMGMZQKKPHXTIO-UHFFFAOYSA-N 454.426 3.553 0 40 JHAB COC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)s1 222898267 IUHBCDFWMXKXCM-UHFFFAOYSA-N 498.995 3.510 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223074188 XTGADOMMCHGYFY-INIZCTEOSA-N 477.399 3.952 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1CCCN1CCOCC1 223456048 OTZBSOUNSOILSG-FTJBHMTQSA-N 490.677 3.790 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 223799304 YUKALWQEKHBMHH-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 223801203 GLLZNCGGMWNJAJ-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223811756 VXJKOQKKPRRFPN-JOCHJYFZSA-N 491.629 3.624 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccccc2)cc1OC 223849597 IQOUQMIWAILFIU-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223994085 OIZQHKYGSNDIPQ-JOCHJYFZSA-N 456.951 3.655 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224657711 MLCBRSNTTHCFMZ-XMMPIXPASA-N 477.605 3.951 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224719864 MSRJBFJXSZSTJV-OAQYLSRUSA-N 495.645 3.858 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O 224795283 WZAAGYPUKFNPMJ-QHCPKHFHSA-N 457.640 3.760 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 224982918 YMRKDAOOEGZGPC-UHFFFAOYSA-N 495.601 3.756 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 225220095 ROWJMFMNTRXDEB-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2)S(C)(=O)=O)c1 225450537 ICYMMVHJXHQHNF-UHFFFAOYSA-N 451.548 3.621 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC(C)(C)O2 225539293 INTMKQYOYUBDJU-IIBYNOLFSA-N 476.570 3.654 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 225703494 NLJMPABIOWPVGQ-SFHVURJKSA-N 490.632 3.775 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225716331 OSMKOKFGFCITBJ-DEOSSOPVSA-N 487.666 3.873 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 231443905 QKUZLAOKIGLECE-ZJSXRUAMSA-N 492.580 3.543 0 40 JHAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)cc1 245239587 KRKTZSAUUNDBTP-NJYVYQBISA-N 480.542 3.725 0 40 JHAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253487206 GQGNBPNPISRPSX-MHTWAQMVSA-N 498.322 3.516 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260720164 GKFOOYHAURSOBY-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc(N2CCC[C@](C)(C(=O)Nc3ccc(OC(F)(F)F)cc3)S2(=O)=O)cc1 260838625 UASLRYWFSDZLBE-LJQANCHMSA-N 458.458 3.921 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)cc1Cl 408584173 MPZQHIVBSNTARZ-PKOBYXMFSA-N 465.015 3.887 0 40 JHAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3c(C)cccc3C)cc2)no1 408645104 JVAFCWDYTKPHQF-UHFFFAOYSA-N 451.479 4.293 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc1OC 408805756 LIFHSULXRJQURU-UHFFFAOYSA-N 457.528 3.717 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 408921029 BKOFTNWPSUDFRB-MRXNPFEDSA-N 471.044 3.943 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)NCCc3ccccc3)n2C)C(C)C)cc1 409172926 GQGIONAVJSORCQ-QFIPXVFZSA-N 465.623 3.702 0 40 JHAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409328578 XXBKDEHCRFSAHC-CXUHLZMHSA-N 491.319 3.588 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OCC 409361441 RWTDEBWVCNUPGL-BKUYFWCQSA-N 469.515 3.946 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1Cl 409392680 STCOZRVKBHBVAQ-UHFFFAOYSA-N 459.351 3.804 0 40 JHAB CC1=CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)c4cnc(N5CCOCC5)nc4C)cc3cc21 575472978 MAQLVUXJNZOJBO-UHFFFAOYSA-N 460.534 3.591 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCCn1ccnc1 585270097 BTYCKJOHNZLEBW-UHFFFAOYSA-N 469.557 3.906 0 40 JHAB Cc1cc2n(n1)C1(CCN(C(=O)Nc3cc(F)cc(F)c3)CC1)CC(=O)N2Cc1ccncc1 1772596572 UQRKJHHVJQBKHU-UHFFFAOYSA-N 466.492 3.825 0 40 JHAB Cc1cnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)s1 899952 AKEJCKKAIIICPO-INIZCTEOSA-N 462.576 3.704 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 901925 BOLBJHLJTKLMGX-MRXNPFEDSA-N 484.603 3.591 0 40 JHAB Cc1ccccc1CS(=O)(=O)CC1(O)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 1390657 XYBQRJITLPAKCZ-UHFFFAOYSA-N 455.498 3.596 0 40 JHAB COC(=O)c1c(C)n(S(=O)(=O)c2ccccc2)c2ccc(NS(=O)(=O)c3ccccc3)cc12 1926198 RBQQNGQHBZOUBF-UHFFFAOYSA-N 484.555 3.774 0 40 JHAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@H](Cc1ccc(Cl)cc1)C(=O)O 2125123 KLTSICJAEVNCFY-HXUWFJFHSA-N 455.894 3.516 0 40 JHAB biogenic CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)NC[C@@H]3CCCO3)c12 2144399 ZCRYQWHUYJNQAU-KUOTXRDYSA-N 488.613 3.761 0 40 JHAB COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)cc1OC 2964501 RHWAYTFXUACRIX-HXUWFJFHSA-N 494.617 3.801 0 40 JHAB O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2 3348268 KVTVAAUQWJTBFS-QHHAFSJGSA-N 451.262 3.669 0 40 JHAB CCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccccc1OC 3414023 JESOJGCPLWNLOX-UHFFFAOYSA-N 486.619 3.733 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1 3601140 BKJGLHFPZROGFZ-UHFFFAOYSA-N 460.486 3.935 0 40 JHAB O=C(NC1CCCCC1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 4410744 YXNIZUNVSZPBLA-LJQANCHMSA-N 487.626 3.743 0 40 JHAB COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(OC)c2)cc1 6577885 AIFLLHWMZIKAAP-UHFFFAOYSA-N 463.563 3.945 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N[C@H](C)c1ccccc1 8966083 IXLNVUKGFGFODV-GOSISDBHSA-N 486.524 3.916 0 40 JHAB CCCn1c(SCC2=C(C(=O)OCC)[C@H](c3cccs3)NC(=O)N2)nc2ccccc2c1=O 9120171 QIPNGSPWPZTAJF-IBGZPJMESA-N 484.603 3.831 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 9227375 UTVLCGCRAKFRAF-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 9262321 TXEQXBZPORVNGC-LICLKQGHSA-N 488.338 3.696 0 40 JHAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1C 9345404 HFBSAFAGPAOVTQ-IBGZPJMESA-N 466.397 3.661 0 40 JHAB Cc1ccc(-c2noc(CNC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)n2)cc1 9426389 XUHKLZOEMSVWQA-JOCHJYFZSA-N 476.558 3.668 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnnn2C)cc1 9491080 PGYWQWTUZKGLHL-JOCHJYFZSA-N 458.547 3.842 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)CC2=O)cc1 9667490 YSUJRHYVFXXXGH-FQEVSTJZSA-N 453.970 3.556 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(C)c(F)c1 9761906 IJISYRYDUIXGFW-UHFFFAOYSA-N 459.861 3.528 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9789669 NUUWENMSFVGLGJ-QFIPXVFZSA-N 480.586 3.539 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2cc(Cl)cc(Cl)c2)cc1 10111375 WLBQMBIIDJRJPZ-UHFFFAOYSA-N 458.411 3.565 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3Cn3cccn3)cc2)cc1 10235160 KKLCMBXJZSPMHA-UHFFFAOYSA-N 488.569 3.865 0 40 JHAB CCOc1cccc2cc(C(=O)Nc3ccc(C(=O)OCCN(CC)CC)cc3)c(=O)oc12 10271995 HJGIZDNGGFYXNR-UHFFFAOYSA-N 452.507 3.943 0 40 JHAB O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 11653462 OATJSQXAJVKUHT-LJQANCHMSA-N 489.503 3.773 0 40 JHAB CCCCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 12548531 WQHBHDIXBLJKAB-UHFFFAOYSA-N 470.595 3.547 0 40 JHAB COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1OC 12561115 REAPMYFBXVKUGQ-UHFFFAOYSA-N 484.530 3.918 0 40 JHAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)N3CCN(CC)CC3)nnc2-c2ccccc2)cc1 12635152 IDUZJOAHQXASNL-IBGZPJMESA-N 465.623 3.978 0 40 JHAB CN(CCc1ccccn1)C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2 12664548 YZKJZUXBOJZNHD-UHFFFAOYSA-N 462.546 3.860 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1 12742104 YOBGTKXGYBFIEA-QHCPKHFHSA-N 499.633 3.893 0 40 JHAB O=C(Cc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 12786285 QLSZVFHBCPEXAS-UHFFFAOYSA-N 488.512 3.959 0 40 JHAB O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12806188 IMHGQXWFZYGEOG-ZDUSSCGKSA-N 477.833 3.881 0 40 JHAB CCOc1ccc(C(=O)CCC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cc1 12807670 FGPQYIAXSJOATR-UHFFFAOYSA-N 458.580 3.539 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)cc1F 12812779 TWFASHJGSNDXHA-UHFFFAOYSA-N 471.598 3.507 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2)cc1 12995694 CSYUEUKNKONILB-QGZVFWFLSA-N 482.558 3.783 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1OC 13083979 GSNDGYZSKBRSSR-INIZCTEOSA-N 483.521 3.799 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1nn(C)c(=O)c3ccccc13)CC2 13119920 KLJNJYNWRPVVDH-VWLOTQADSA-N 455.514 3.739 0 40 JHAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)[C@@H](C)Oc4ccccc4)c3)nc2s1 13368096 BCZJDIWMVIQVAG-OAHLLOKOSA-N 450.520 3.698 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@@H]1c1ccc(C(=O)O)cc1 13460713 NESKFZAHTHHLNT-HXUWFJFHSA-N 458.511 3.732 0 40 JHAB Cc1cccc(N2CCN([C@H](c3ccc(F)cc3)c3nnnn3C[C@@H]3CCCO3)CC2)c1C 13504371 XIVZEWCHJKDWGQ-LADGPHEKSA-N 450.562 3.520 0 40 JHAB COc1ccccc1N1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1 13505275 AASXXQFKAJGEIG-HSZRJFAPSA-N 464.570 3.842 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1cccc(OC)c1 13505963 CQSHRCCFPQOYCI-VWLOTQADSA-N 482.602 3.841 0 40 JHAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14066034 ONWXJHHEUNWMFP-RTBURBONSA-N 471.435 3.847 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 14190123 RBHZYQWOEGSZKI-VWNXMTODSA-N 470.013 3.690 0 40 JHAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 15343457 RTYHLIQVKXKYBU-UHFFFAOYSA-N 493.629 3.598 0 40 JHAB O=S(=O)(c1cc(Br)ccc1Br)N1CCN(c2ccccc2)CC1 16089116 HBCNOEFJZDZZTJ-UHFFFAOYSA-N 460.191 3.723 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 19856093 OPMSCBPEHOQNJJ-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19972947 AXYJWWUBFHLGEU-DEOSSOPVSA-N 489.599 3.883 0 40 JHAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004320 QKFJNEQHIGPGRX-VWLOTQADSA-N 480.630 3.869 0 40 JHAB CCOC(=O)/C(=C\c1cccc(OC)c1)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1 20916708 UUONKKCRUQSOLA-UYRXBGFRSA-N 450.520 3.919 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(F)cc2)cc1C 22539713 HNWSYRPGIPBMRE-JPYJTQIMSA-N 470.566 3.910 0 40 JHAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccc(-c2ccccc2)cc1 22792307 GVKFPOSVASIHKH-OAQYLSRUSA-N 474.580 3.926 0 40 JHAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Oc2ccccc2)cc1 22851233 KUXVRSUZGWUOLG-HSZRJFAPSA-N 482.558 3.559 0 40 JHAB C[C@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181281 DOGQODOQZZWGFG-YADARESESA-N 480.609 3.572 0 40 JHAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 24860480 FMPLDCSRNGSFLT-SFHVURJKSA-N 498.432 3.707 0 40 JHAB COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 30851421 USPPNJAXPXYKLK-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1nc(COc2ccc(F)cc2)no1 32894966 NJNGWHAINWTDFR-UHFFFAOYSA-N 454.380 3.757 0 40 JHAB Cc1ccc(NC(=O)c2nnc(COC(=O)[C@H]3CC(=O)N(c4ccc(C)c(F)c4)C3)s2)cc1 32903544 KASPQCPDDCJNIJ-HNNXBMFYSA-N 468.510 3.643 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12 33254982 MRWCHRMZSLAPJN-UHFFFAOYSA-N 469.542 3.729 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc4c(c2)OCO4)N2C=Cc4ccccc4[C@@H]32)cc1 34837664 NEILTSHMWGWIFX-QYOOZWMWSA-N 494.503 3.822 0 40 JHAB O=C(CN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)CC1)Nc1nccs1 35999474 NAHCKCITYGDBGY-UHFFFAOYSA-N 487.593 3.576 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1 36001026 NNPLUYXTLIUIBS-MYCYEZBNSA-N 494.503 3.697 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C 39983373 MUEHIYPCFOOFLD-INIZCTEOSA-N 488.997 3.828 0 40 JHAB Cc1ccn2c(=O)cc(CSc3ccccc3NC(=O)CN3C(=O)c4ccccc4C3=O)nc2c1 41078141 SRPYYHNZQXAOKT-UHFFFAOYSA-N 484.537 3.530 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(-c2nn(C)c(=O)c3c2CCCC3)ccc1C 46027346 FNSNIAGGIIOJHP-UHFFFAOYSA-N 451.592 3.845 0 40 JHAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c12 49421739 AOAYKSSJIXGOBA-UHFFFAOYSA-N 471.542 3.842 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3[nH]ncc3c2=O)cc1 51316498 KIAVAAYUEPWCGF-UHFFFAOYSA-N 455.927 3.892 0 40 JHAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCc4ccccc4C2)c2ccccc23)cc1 57524005 RJXAGRGJPDCVSJ-UHFFFAOYSA-N 455.543 3.981 0 40 JHAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccn(-c3ccccc3)n2)CC1 58080837 SFECNXIORCTHAQ-UHFFFAOYSA-N 451.379 3.686 0 40 JHAB Cc1cccc(N(C)C(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1 67291601 RTXVRIASCXZYCD-UHFFFAOYSA-N 452.555 3.943 0 40 JHAB CCCS(=O)(=O)Nc1cc(NS(=O)(=O)c2ccccc2Br)c(F)cc1F 72271980 VQCIUIFTGKLHBC-UHFFFAOYSA-N 469.329 3.680 0 40 JHAB COc1ccc(-c2nnc(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)o2)cc1 89455408 JPUOBBXZMREPMT-SANMLTNESA-N 454.486 3.935 0 40 JHAB NS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2Br)ccc1Cl 96171262 AVCVATZDPPLBES-UHFFFAOYSA-N 468.554 3.765 0 40 JHAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O 97998539 ZYJYBQFWTOGOOS-IXZAGVDLSA-N 482.964 3.857 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 223117975 FOXGBWUDHJARIZ-AREMUKBSSA-N 476.573 3.859 0 40 JHAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223194882 DTLLLJMWYIRVQU-ZEQRLZLVSA-N 465.598 3.706 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223284126 NGMRUZSMQSQSFX-QHCPKHFHSA-N 487.666 3.792 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224099528 GVFDRNVCHZRXJK-INIZCTEOSA-N 458.502 3.672 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224281629 SPKSIJLJJUNERR-NRFANRHFSA-N 494.057 3.666 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224384804 CHJQEPCDVTXMGJ-HXUWFJFHSA-N 465.015 3.510 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224964239 IXMTXTXMVPJOSG-XMMPIXPASA-N 456.583 3.705 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225062421 ZTJIRCNVNXGMOS-HNNXBMFYSA-N 471.963 3.576 0 40 JHAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(C)=O)c1 225315898 ZPTVQAFTQXIWCH-GOTSBHOMSA-N 465.579 3.674 0 40 JHAB Cc1ccc(OC[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225552983 SXJDRZAQSRAETI-ZWKOTPCHSA-N 450.988 3.633 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2Cl)s1 225776958 NJQNYKGORNRWCC-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB COc1ccc(CCNC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 225983592 LSGUVFJRYNCCCO-UHFFFAOYSA-N 482.602 3.739 0 40 JHAB O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 226082557 MDHAKTVVSXLIEO-INIZCTEOSA-N 490.988 3.656 0 40 JHAB C[C@@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3[C@H](C)CCC[C@H]3C)c3ccccc3n12 245229844 HAICYTWTENBBMR-GUDVDZBRSA-N 482.654 3.967 0 40 JHAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245230605 VEZYTAYSYJXCCV-RGYUWNBKSA-N 498.535 3.632 0 40 JHAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257239618 HQDJHUAUPZXAMX-OAQYLSRUSA-N 463.553 3.529 0 40 JHAB CC1(C)[C@H](NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257250367 JMGKYDOJZXHUQE-YCLKEPTLSA-N 468.575 3.982 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cn(C)nc3C)C2)ccc1Cl 257302688 SDWOUSDPCKFOAN-RUZDIDTESA-N 475.033 3.600 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 260769700 QPKUNOFFXOIUKG-MZNJEOGPSA-N 482.558 3.538 0 40 JHAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc(OC)c(C)c1 260795860 MHDXEHMAULHPOT-SIKLNZKXSA-N 460.596 3.680 0 40 JHAB COc1cc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c(OC)cc1Cl 260941154 RCSQWIHDGNUJFC-OAHLLOKOSA-N 481.014 3.879 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)c(OC)c1 408644047 DIAZTOJRXWBZSN-UHFFFAOYSA-N 479.327 3.675 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(CC)cc3)C2)cc1 408652244 GADHNXILZQUTPG-FQEVSTJZSA-N 466.534 3.741 0 40 JHAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1 408800771 QVFAORLACKNAEZ-UHFFFAOYSA-N 497.778 3.738 0 40 JHAB CCOc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409100706 RTDSHUFBLXHNHB-GZTJUZNOSA-N 458.312 3.688 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c(C)c1 409175496 RXZRJSDVPQGMMS-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409258511 XGPDDCSCXITISE-UHFFFAOYSA-N 474.966 3.522 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1O 409359014 MKTLIDTYNMDCHH-ZDLGFXPLSA-N 458.923 3.675 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 409382173 POSVHPFTOLQNRJ-UHFFFAOYSA-N 470.547 3.688 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCn1ccnc1 585272761 WKTUBGNQWOINSK-UHFFFAOYSA-N 451.567 3.685 0 40 JHAB COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC(C)C)c3n2)cc(OC)c1OC 721076 WLFFEARUQGSNNM-UHFFFAOYSA-N 452.433 3.827 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)cc12 927022 LJDZYWNUBNRKMZ-UHFFFAOYSA-N 465.561 3.777 0 40 JHAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1OC 1362928 NCRWBIQVSRAPMG-OAHLLOKOSA-N 463.943 3.976 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 2186281 HLIYIOKWJFSVLC-FCKOQQNDSA-N 476.598 3.930 0 40 JHAB O=c1c2ccccc2nnn1CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 2656311 PINQLYGFXYWCRA-UHFFFAOYSA-N 451.895 3.546 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 3343147 LAYOCNVNAMHLTC-NRFANRHFSA-N 497.539 3.642 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)c1 4121648 GTZSNBQSZQTLSU-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3F)CC2)cc1 6174022 PFNRGYFDKBFWJK-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB CCCCN1C(SCC(=O)Nc2ccccc2C(=O)OCC)=NS(=O)(=O)c2ccccc21 8757082 ZEIJMJLPXGTBMG-UHFFFAOYSA-N 475.592 3.900 0 40 JHAB C[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(F)cc1 8824770 LIDQSUHSFGGXRL-HNNXBMFYSA-N 452.482 3.789 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(O)cc2)cn3C2CC2)CC1 8993401 IKOGLUOOHQLBEQ-UHFFFAOYSA-N 450.514 3.575 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)c3cn(C)c4ccccc34)n2C)cc1 9095907 GMAXQPIFPSPZNG-MRXNPFEDSA-N 477.590 3.710 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NC1CCCC1)CC2 9133942 ULSMVGYPTJTSQK-RUZDIDTESA-N 469.557 3.949 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)C1=O 9257938 SSPRMCHZTRQZFR-CUNXSJBXSA-N 469.497 3.643 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9458740 XIPJFVLQFHAEMC-ZDXQCDESSA-N 488.496 3.762 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4OCC(=O)O)[C@@H]3C2=O)c(C)c1 9500748 IVMLNIBWUHXTQG-SDHOMARFSA-N 472.497 3.818 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCO3)ccc1C 9509608 XLONLDVFBQXIKJ-INIZCTEOSA-N 464.609 3.916 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc3sc4ccccc4n23)c1 9545403 HYSNVROFJPFDHU-UHFFFAOYSA-N 475.621 3.705 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1SC[C@H]1CCCO1 9547231 LWSQGUUUNZXEGC-QGZVFWFLSA-N 497.038 3.884 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nn1-c1ccccc1Cl 9638887 AXHGACMBXFVAPV-UHFFFAOYSA-N 486.981 3.621 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1Cl 9667454 XBUCQRUFSXUGPL-LBPRGKRZSA-N 463.968 3.653 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1 9926954 KHTSJEGUGJOSQA-YSIASYRMSA-N 473.932 3.768 0 40 JHAB Cc1cc(C)cc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9940702 XFWQAJDSKDVDMB-MOPGFXCFSA-N 467.360 3.813 0 40 JHAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10215530 WWRHIXKWAAENOA-CQSZACIVSA-N 475.339 3.822 0 40 JHAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 10220661 FLAYIPBCNFMBOI-UHFFFAOYSA-N 473.576 3.964 0 40 JHAB O=C(O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10692156 DMBQNKHFWXYDHC-UHFFFAOYSA-N 471.362 3.872 0 40 JHAB O=C(O)C[C@H](CNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)c1ccc(Cl)cc1 11867218 JRLZCKXEHAKEKI-NKELODKYSA-N 497.979 3.524 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12477928 MAFXLWVLIBBAJW-QFIPXVFZSA-N 476.537 3.519 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478501 GTPCHJZOVMOOJF-JOCHJYFZSA-N 492.536 3.538 0 40 JHAB COc1ccc(-n2c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc2-c2ccc(Cl)cc2)cc1 12597761 SPTPVZIFUZSXKH-KRWDZBQOSA-N 459.959 3.908 0 40 JHAB COc1ccc([C@H](CNC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)N2CCCC2)cc1 12871704 HNIXDCULZLXIMV-DEOSSOPVSA-N 450.583 3.892 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCCO2 12926152 JCUMFBURFPKEMS-OAHLLOKOSA-N 498.523 3.755 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(CC(C)C)c4s3)CC2)c(C)c1 12938344 YAPKWIYSYVXVJD-UHFFFAOYSA-N 474.652 3.826 0 40 JHAB O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13000801 XEIGDTPLWUZZIU-IBGZPJMESA-N 452.548 3.719 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O)c1ccc(-c2ccccc2)cc1 13117976 CWLILIALKXZOKY-JMQGSBJISA-N 485.540 3.769 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccncc3)n1C1CC1)O[C@@H](C)C2 13121102 FGSOUXAVBMLVMV-HNNXBMFYSA-N 465.579 3.806 0 40 JHAB CCn1c(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)nc2sc(C)c(C)c2c1=O 13134088 SOYMOKXJBMQXJE-INIZCTEOSA-N 472.636 3.981 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506422 MYMUENXMAFQWCA-JOCHJYFZSA-N 469.563 3.883 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1N1CCN(c2ccccc2)CC1 13688441 GWUULLIUSUSFJM-UHFFFAOYSA-N 493.541 3.865 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)CC1 13690035 CDUZMOBODHEOJK-UHFFFAOYSA-N 491.566 3.652 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)sc2c1CCC2 14066386 NUKYMDROQLRJST-UHFFFAOYSA-N 476.587 3.709 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccccc1 14242962 PMFKITSBJPLVLZ-KUHUBIRLSA-N 461.540 3.658 0 40 JHAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1Cl 14333587 ZFHFXSKMMNJPBL-NFBKMPQASA-N 455.986 3.899 0 40 JHAB CC(C)c1nnnn1[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@@H]21 15709218 RDPDGCWCHPRVBO-DOIPELPJSA-N 451.483 3.545 0 40 JHAB biogenic,in-vitro Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc(Cl)cc3)c12 16993058 BWIYZSWVRDGHBC-KRWDZBQOSA-N 484.965 3.943 0 40 JHAB O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 19868520 HIJNMDKDQHELGY-UHFFFAOYSA-N 473.339 3.908 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20013909 LMSZWPDACIYIQB-UHFFFAOYSA-N 476.576 3.736 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccc(-n2ccnc2)cc1 20108698 WNHQYLOVKCXZJZ-UHFFFAOYSA-N 460.559 3.769 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)N(C)C)c1 20244733 OSQCMVXFEZOBMX-UHFFFAOYSA-N 454.390 3.626 0 40 JHAB Cc1ccc2nc(COC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)cc(=O)n2c1 24848355 UKUWXQXPWGTFMD-UHFFFAOYSA-N 463.563 3.584 0 40 JHAB NC(=O)c1c(NC(=S)NC(=O)c2ccccc2I)sc2c1CCCCC2 32125414 IBWRWTRVTBCOBQ-UHFFFAOYSA-N 499.399 3.847 0 40 JHAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccccc1)N2c1ccc(Br)cc1F 32640557 ZQMNXLUKFDJOQV-DOTOQJQBSA-N 455.374 3.863 0 40 JHAB Cc1nc(NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)sc1Cc1ccc2c(c1)OCO2 32674873 UYTKUUIYGYWADD-HNNXBMFYSA-N 453.495 3.902 0 40 JHAB COc1ccc2ccccc2c1CN1c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCC[C@H]21 33469710 WITCYDYLAPXNFM-AREMUKBSSA-N 479.602 3.816 0 40 JHAB O=S(=O)(Nc1ccc(I)cc1F)c1ccccc1Br 33751307 QBOIRRMWQREHMF-UHFFFAOYSA-N 456.074 3.994 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 35104699 PPVXKYQWDIPIRQ-CQSZACIVSA-N 457.531 3.668 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 36185125 FJHHWVICSUALJW-VIZSFHNOSA-N 485.650 3.720 0 40 JHAB COc1cc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)ccc1O 36556620 BTFGJIULZXAVOG-XVOBZGQLSA-N 488.540 3.718 0 40 JHAB O=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)s1 36717452 CJENGOJIOAHMEI-UHFFFAOYSA-N 466.464 3.666 0 40 JHAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCCSc1ccc(Cl)cc1 37171556 KYEMTTMTMIUKPO-QHCPKHFHSA-N 457.983 3.937 0 40 JHAB COc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCN(c5ccccc5)CC4)s3)c2C)cc1 38654941 XANBODWOHUOBNJ-UHFFFAOYSA-N 474.590 3.979 0 40 JHAB O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1 38663553 SESUZIJWVVGBEU-UHFFFAOYSA-N 497.598 3.544 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 40023320 QGTUFMVFFDBYRP-UZUQRXQVSA-N 474.579 3.815 0 40 JHAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 40390491 VPDOURWABXODSR-ZFWWWQNUSA-N 479.459 3.502 0 40 JHAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)cc(-c3nc(C(C)C)no3)c3ccccc32)CC1 67317761 XIASWWHEIHOCOC-UHFFFAOYSA-N 487.560 3.532 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)NCc1ccco1)CC2 80357039 UWENRMRQZLSGGF-GYCJOSAFSA-N 481.524 3.798 0 40 JHAB O=C(C[C@@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96113986 JMYBDGBGOHMNFD-FQEVSTJZSA-N 487.508 3.958 0 40 JHAB biogenic COc1ccc(CCNc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 101257212 DYUGNECLEKFVCV-NHNLOJCESA-N 487.984 3.949 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101411229 VJYHLEUEKVPNLU-MTXNFPGFSA-N 470.356 3.987 0 40 JHAB COC(=O)c1cn(C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c2ccccc12 222647091 ZSRHRHCUFZUPDO-UHFFFAOYSA-N 484.574 3.884 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222741941 FBXBKCDFQWZMQY-NRFANRHFSA-N 487.666 3.728 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 222926510 BZVQDAGJMYSJTA-QHCPKHFHSA-N 497.592 3.574 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(N(C)C)cc1 223730737 GSIBUXYLXHWJKB-RPWUZVMVSA-N 463.607 3.864 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccc(Cl)cc3)s2)cc1 224186749 DSFGFAZVKWNKSF-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cccc(CN2CCCCC2)c1 224700782 YCJFJBHZWITPMQ-UHFFFAOYSA-N 499.677 3.715 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(OC)c1)S(C)(=O)=O 224845094 STOOCCJBJBGMSF-XMMPIXPASA-N 473.639 3.542 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)cc1 225036034 INNDHAAMXUEJJP-UHFFFAOYSA-N 453.545 3.962 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 225215709 AAAHLCGVPITMLR-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225414908 QDAOXYPUUJOLBK-OALUTQOASA-N 454.567 3.731 0 40 JHAB CN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 257209259 BPQQYFMMOVJNOF-QHCPKHFHSA-N 493.505 3.859 0 40 JHAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CNC(=O)c1ccccc1 257256125 KKEQVNBQZNXJQY-LGUFPPMKSA-N 473.617 3.808 0 40 JHAB O=C(O)c1cccc(Br)c1OCC(=O)N(CCCn1ccnc1)Cc1ccccc1F 257319154 VQZHCCKXEDZZFO-UHFFFAOYSA-N 490.329 3.981 0 40 JHAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)CC1 257323136 WIXCJFSDECVNMJ-HHHXNRCGSA-N 465.569 3.704 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)c2ccccc2)cc1 260740874 AFZNRSOVYPVRNH-GOSISDBHSA-N 484.574 3.785 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 408548404 HSJAQRCPJIEEPE-CXUHLZMHSA-N 479.714 3.747 0 40 JHAB COC(=O)c1cc(NC(=O)c2cc3c(N4CCCC4)nc(SC)nc3s2)cc(C(=O)OC)c1 408625130 WXLMLPGPRIPWSM-UHFFFAOYSA-N 486.575 3.839 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cc(C)cc(C)c2)cc1 408629429 BARPRJLBUGWINL-UHFFFAOYSA-N 492.601 3.636 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cc3c(N4CCCC4)nc(SC)nc3s2)CC1 408636521 RNINEKUWZKMNLG-UHFFFAOYSA-N 469.636 3.984 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)cc1 408644895 ISDRGEITHWTCDI-UHFFFAOYSA-N 452.385 3.550 0 40 JHAB 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)cc1 408645208 HTFHKMYCVXCXGZ-PYIPEPBXSA-N 474.944 3.942 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c(C)c1 408667151 QIOMRHWKRQTHAT-QCWVNVONSA-N 470.525 3.573 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)CCC2=O)c1)Nc1ccc(Br)c(Cl)c1 408667270 SHBXUOAQQWISIQ-UHFFFAOYSA-N 465.687 3.551 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408669284 VOPBELFQWDYVAT-NVXDSCFRSA-N 472.541 3.918 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1Cl 408672477 ZHYSUHLDUTUMQD-RZTYQLBFSA-N 466.921 3.979 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Cl 409103862 XGEICTRYYADZKQ-LZYBPNLTSA-N 453.253 3.777 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409148936 USMLVYPVTFDWAV-OAHLLOKOSA-N 467.551 3.526 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1 409340509 YHRQOVKXWZLRIS-QNGOZBTKSA-N 467.547 3.597 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cccc2ccccc12 504640375 PUUVTTBZTROTSW-OWLPFRGLSA-N 489.531 3.713 0 40 JHAB biogenic CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1=O 2037884921 IKQVJOCYDRVXJJ-UHFFFAOYSA-N 499.558 3.638 0 40 JHAB O=C(CCc1ccccc1F)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 2055784404 WEEILQCWCSEXFM-CUBQBAPOSA-N 473.548 3.577 0 40 JHAB N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2I)cc1 1667022 DXAJHYNCKDFWAU-UHFFFAOYSA-N 480.350 3.878 0 40 JHAB Cc1nnc(SCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)n1N 1906760 NPMYWSJEKYFRTC-UHFFFAOYSA-N 462.910 3.751 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1 2095142 WERIFCRCXFHFJF-RPLLCQBOSA-N 497.526 3.979 0 40 JHAB biogenic COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 2123867 KUZNBTCBMFPEHQ-NZQKXSOJSA-N 482.378 3.652 0 40 JHAB biogenic Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12 2157381 IQVVGRBSBOLZLC-NRFANRHFSA-N 451.519 3.995 0 40 JHAB biogenic O=C(CSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 2481740 YFFWLMZDHXOSMS-UHFFFAOYSA-N 475.939 3.803 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(OC)c(OC)cc3c2=O)cc1 2693456 IHNKYSSVWGNIAX-UHFFFAOYSA-N 465.527 3.908 0 40 JHAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)c1 3337126 CRLMCBPGDWFPBA-UHFFFAOYSA-N 461.902 3.655 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 3570047 HSZFXKFNBPLTEF-UHFFFAOYSA-N 454.504 3.843 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nnnn3-c3ccc(OC)cc3)n2)cc1 7060361 PDZGUXXXSDNGAE-UHFFFAOYSA-N 454.537 3.534 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)NCCc1ccccc1 8595583 ZFFVHPKZHHJRFK-AREMUKBSSA-N 493.535 3.603 0 40 JHAB O=C(C[C@H]1Sc2ccccc2NC1=O)O[C@@H](C(=O)NCCc1ccccc1)c1cccnc1 8672522 NEUZRKZJAJBRKW-FYYLOGMGSA-N 461.543 3.528 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1 8720295 QSAQLLYTHPVTDL-UHFFFAOYSA-N 468.354 3.846 0 40 JHAB COc1cc(Br)c(CSc2nnc(Cc3ccccc3F)n2N)cc1OC 8756048 RRLZCXKIXHTZPZ-UHFFFAOYSA-N 453.337 3.794 0 40 JHAB COC(=O)[C@@H]1CC(=O)NN(C(=O)Nc2cccc(Oc3ncc(C(F)(F)F)cc3Cl)c2)C1 8762153 ORNIKQYGPRFCRH-SNVBAGLBSA-N 472.807 3.604 0 40 JHAB CCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3 8876965 SRHPHPOXNFDHHR-UHFFFAOYSA-N 457.523 3.551 0 40 JHAB biogenic CCCCOC(=O)CN1C(=O)[C@](O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21 8927800 ZCXYABHCTRLRDP-JOCHJYFZSA-N 457.324 3.856 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C)cc(N)n2)cc1OC 9118071 IUKQOTUIXJGFDE-MRXNPFEDSA-N 469.592 3.916 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 9129429 XLFNGFOYFYDJOA-VWLOTQADSA-N 491.613 3.841 0 40 JHAB CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)nc1C 9142371 FLIVRDJIMXSVCC-UHFFFAOYSA-N 472.386 3.835 0 40 JHAB Cc1nc2cc(NC(=O)c3ccc(NC(=O)C[C@@H]4SC(N5CCCC5)=NC4=O)cc3)ccc2o1 9412592 VDUIIZNFGBXELV-FQEVSTJZSA-N 477.546 3.811 0 40 JHAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2C[C@H]1CCCO1 9431956 XVKXRKQNGZLXJV-DXPJPUQTSA-N 462.477 3.567 0 40 JHAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 9708688 KKECLWHJMDFMOM-UHFFFAOYSA-N 483.571 3.959 0 40 JHAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916076 PIELDRHNFQJGKA-UHFFFAOYSA-N 490.503 3.830 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 10456958 IRKYVCZGTYCADX-JOCHJYFZSA-N 473.614 3.529 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3nc4ccccc4[nH]3)cc2)cc1 11486028 STPDLAIZWBZUCF-UHFFFAOYSA-N 476.558 3.929 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)N(Cc5ccccc5)c5ccccc54)[C@@H]3C2=O)cc1 12420803 BTOBZXHDANZKDV-VWDBNSKXSA-N 493.563 3.721 0 40 JHAB CNC(=O)c1ccc(NCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)cc1 12522178 MYWDHNYJTPRDLC-HXUWFJFHSA-N 478.574 3.915 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(C)o2)cc1 12715104 ZJUNINTXUOIVPO-FQEVSTJZSA-N 483.594 3.584 0 40 JHAB Cc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 12756885 BCPWWPLXQDAENF-UHFFFAOYSA-N 466.607 3.896 0 40 JHAB Cc1ccc([C@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1 12817280 XGAXHPBVKJSBIN-XMMPIXPASA-N 450.560 3.535 0 40 JHAB O=C(COc1ccc(Oc2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12821359 IOMDVZXEFSWYAS-UHFFFAOYSA-N 468.531 3.517 0 40 JHAB CCC(CC)[C@@H](CNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCOCC1 12878034 PKLAKTIOIDIOTF-IEBWSBKVSA-N 473.561 3.762 0 40 JHAB Cc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 13042491 JFRAGCMKJWTZKZ-KRWDZBQOSA-N 478.515 3.748 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4cccnc4)n3Cc3ccccc3)nc2c1 13101625 LHLUXLIKKANPBO-UHFFFAOYSA-N 484.541 3.704 0 40 JHAB COc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)(c2ccccc2)CC1 13114559 AAJGRCGZXQRCBI-UHFFFAOYSA-N 494.569 3.785 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)no1 13505690 NYWVYKSLDAOONA-QHCPKHFHSA-N 468.510 3.717 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1 13508157 XSUJGRKPLLEBQG-XMMPIXPASA-N 478.524 3.767 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2N)cc1 13514320 DYHHAICZVPJNIT-UHFFFAOYSA-N 461.547 3.977 0 40 JHAB Cc1cccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1C 13671612 KFKIFWLPGPAXQB-UHFFFAOYSA-N 457.640 3.737 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cc1csc(-c2ccccc2)n1 15712680 DBFWNVRLGWVOPD-UHFFFAOYSA-N 455.605 3.972 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(CC)S3(=O)=O)cc1 15731761 WTHGUVBHVRHAKB-UHFFFAOYSA-N 498.586 3.580 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(Br)cc2)c2ccco2)cc1 15781170 RWJNYJJPZORNES-IBGZPJMESA-N 464.337 3.996 0 40 JHAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CCC[C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)N1 16525497 KBJILIYJHSBCOT-CWBXHPNXSA-N 472.545 3.800 0 40 JHAB CCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1 16691631 IIRGVGWOLHOJCY-UHFFFAOYSA-N 485.631 3.893 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)OCCO2 18109237 OYDLKUNXSOOAGG-HNNXBMFYSA-N 464.971 3.777 0 40 JHAB COC(=O)c1cc(OCC(=O)N(CCc2ccccc2)Cc2cccs2)cc(C(=O)OC)c1 18958100 MCPPWKWQXOAMGX-UHFFFAOYSA-N 467.543 3.972 0 40 JHAB COC(=O)c1cccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1C 19869075 YJOGDEOKWAUVHU-UHFFFAOYSA-N 454.479 3.735 0 40 JHAB O=C(C[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 19962034 OJZBLUCRMALEKI-FQEVSTJZSA-N 498.495 3.653 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20019434 XZISLVFEPVRKMP-OAHLLOKOSA-N 469.401 3.640 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235776 JTKKNZWAVDASHY-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COCCN(CCOC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O 20466515 FCBIIOCUSHGDQX-CCIZZTQPSA-N 494.717 3.632 0 40 JHAB biogenic,in-vitro O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21 20766928 FCRYBGOFBGUIKB-UHFFFAOYSA-N 493.604 3.925 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 20821362 LKADZSZDVMWXOL-QFIPXVFZSA-N 460.486 3.516 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786346 QBFFBJRPSDEDPO-HXUWFJFHSA-N 454.548 3.797 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 22525130 MDEUUUVOULPCAK-NQIIRXRSSA-N 466.987 3.779 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1nc(C)c(-c2ccccn2)s1 23502275 JZIKCICDUBFWTH-GOSISDBHSA-N 476.649 3.861 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cs1 23956828 IMFYCOREGAABQC-SFQUDFHCSA-N 482.631 3.946 0 40 JHAB CCOc1cc(C(=O)N(C)Cc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCCCC1 24191339 MCPRGABLIUSZMQ-UHFFFAOYSA-N 495.620 3.585 0 40 JHAB COc1cc(NC(=O)Cn2c(S)nnc2-c2ccc(Cl)cc2)ccc1N1CCCC1=O 25030960 QXJWGQGQNNKSQY-UHFFFAOYSA-N 457.943 3.661 0 40 JHAB COC(=O)C1=C(CSc2nnc(-c3ccco3)o2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 25538229 KKPQFRZDSJTKBU-GOSISDBHSA-N 452.492 3.778 0 40 JHAB CC(=O)c1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(NC(=O)C(C)C)ccc34)CC2)cc1 36357623 PGZUTGWTCAGCGN-XMMPIXPASA-N 462.550 3.913 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C(C)=O)cc5)n4ccn3n2)cc1 38487011 MGURRLGTPCQKJH-UHFFFAOYSA-N 472.530 3.986 0 40 JHAB COc1ccc(C(c2c(O)[nH]c3ccccc3c2=O)c2c(O)[nH]c3ccccc3c2=O)cc1OC 39921212 AYGJMASLHFNTGO-UHFFFAOYSA-N 470.481 3.978 0 40 JHAB CCOc1ccccc1-n1nnn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S 58160840 BICCADMQTCNMCH-UHFFFAOYSA-N 464.517 3.995 0 40 JHAB Cc1cccc(C(=O)N2CCSCC2)c1NCC(=O)Nc1ccccc1C(=O)NCC(C)C 58179238 WXHLNQVPQUZIBB-UHFFFAOYSA-N 468.623 3.620 0 40 JHAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)OC2 62001702 BYXTWTBKTOOIJU-LNKIKWGQSA-N 453.491 3.694 0 40 JHAB biogenic CCC(CC)(Cc1nc2ccccc2s1)C(=O)OCc1nnnn1-c1ccc(S(C)(=O)=O)cc1 95954548 DWXSNCXPNMFQRK-UHFFFAOYSA-N 499.618 3.768 0 40 JHAB COc1ccc(CN(C)c2ccc3ccc(C(=O)N4CCN(c5ccncc5)CC4)cn23)cc1 96146172 GJYABCRGZOBODJ-UHFFFAOYSA-N 455.562 3.942 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OC)ccc3n2C)cc1 100852824 VDRJILZEDYNDIF-GHVJWSGMSA-N 461.609 3.800 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 101467551 TUZCWSSTLFAZAL-LPQSXTOPSA-N 490.556 3.969 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 101490896 BOPKCJZOTUIJOG-FQEVSTJZSA-N 455.942 3.640 0 40 JHAB CCSc1nnc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)s1 113628826 WUBVTWZSSCIBOB-GASCZTMLSA-N 460.606 3.837 0 40 JHAB COc1cc(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)cc(OC)c1OC 217544579 HPQPLDZGEOZWRJ-BUABCOJRSA-N 489.956 3.902 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC 222808365 DDFMZOSOBMNZEF-UTKZUKDTSA-N 474.985 3.612 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1OCC 222837035 RWLXBORZKGGSMT-GOSISDBHSA-N 478.611 3.916 0 40 JHAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1cccc(CN2CCOCC2)c1 224727284 VIEMZFLXGWDXPJ-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224799755 CPPORCSKWYZSJU-QHCPKHFHSA-N 490.069 3.794 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224804177 ZLKDQYQXTZWIQM-UHFFFAOYSA-N 485.537 3.542 0 40 JHAB CN(CC(=O)NCCSCc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 225199670 RLRWYHNSMGYGBP-UHFFFAOYSA-N 465.399 3.803 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)CC2)cc1 225484105 UUOQHGLIOCGOKE-UHFFFAOYSA-N 488.997 3.758 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225748372 ZZHSYQLXSDKOLC-UHFFFAOYSA-N 454.573 3.941 0 40 JHAB CC(C)CN1C(=O)C2(CCN(C(=O)CN(C)Cc3ccccn3)CC2)C[C@H]1Cc1ccccc1 257223816 DYZQLNUVGIRGGP-RUZDIDTESA-N 462.638 3.622 0 40 JHAB CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 257225604 FGZCEIHHLBOLEA-AREMUKBSSA-N 451.542 3.708 0 40 JHAB COc1cc(C(=O)NS(=O)(=O)c2ccccc2Br)ccc1OCc1ccccn1 257238661 HLZBUSGVYSSNIV-UHFFFAOYSA-N 477.336 3.550 0 40 JHAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC(=O)N2c3ccccc3C(C)=CC2(C)C)[C@H]1c1ccccc1 257320414 VWRYQRRGICITSY-RSEQLOHWSA-N 461.562 3.620 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(Cl)cc2)C1 260749183 UEDMOFRSUBTJQY-AEFFLSMTSA-N 450.988 3.935 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261062548 OAHFVVLUMNVCRV-OALUTQOASA-N 494.057 3.746 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCCCn1ccnc1 408596332 UGROKFSDZUNUEH-UHFFFAOYSA-N 483.377 3.576 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Br)c3)cc2)CC1 408605787 NLYUSENDJMNDOY-UHFFFAOYSA-N 467.385 3.887 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)cc1 408637296 ZRYKJQKADFYPQV-UHFFFAOYSA-N 493.629 3.625 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1)c1ccccc1 408643165 OZUOTWQUNDTFPE-LJQANCHMSA-N 460.461 3.857 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)cc2)CC1=O 408655330 GZUIUTUHWHTVPQ-STZQEDGTSA-N 488.540 3.890 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c(C)cc1Br 408657346 PFAWWXPCUAYYNE-AWEZNQCLSA-N 463.303 3.740 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@H]21 408658183 IDXCBDOBHHUTHZ-SFPRVHAESA-N 464.905 3.837 0 40 JHAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 408666475 ZPHXGYPKCFHQNM-UHFFFAOYSA-N 453.278 3.681 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3OC)cc2)c1 408682417 YKFZGXUZKYSLGY-INIZCTEOSA-N 486.546 3.919 0 40 JHAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2ccccc2F)CC1 408705048 XLAUTXIMLWUFHN-UHFFFAOYSA-N 453.539 3.617 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)Nc1ccc(N2CCOCC2)cc1 409143052 UCYYJKHZTLTNLI-FYJGNVAPSA-N 462.531 3.680 0 40 JHAB CCc1cc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)no1 585284891 JYMLXABSIJRSLR-MHZLTWQESA-N 495.551 3.715 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2ccc(O)c(C(C)=O)c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089542 MCJLUXMSRMAOHZ-SFHVURJKSA-N 497.500 3.749 0 40 JHAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccco3)CCOc3cccc(c3)C(=O)N(C)[C@H]2C1 2037978139 DBOFNNGRJVVUNH-BWKNWUBXSA-N 453.583 3.654 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(N)=O)C1 720369 KZRXPYXEWABASO-SECBINFHSA-N 452.399 3.861 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 829783 FNMVKBZAPXCDEX-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 884858 HMUWHEMPHXOXJO-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 919551 GYHRSLWXZHGLNF-UHFFFAOYSA-N 498.582 3.761 0 40 JHAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(C)c1 2092955 MSUUEVOEKYECHJ-CUYJMHBOSA-N 484.600 3.844 0 40 JHAB biogenic CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N1 2173764 QMDDZWVHXOJABG-VMOHIOPYSA-N 496.972 3.569 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1 2333633 IBDLEPOEBRYMOF-LHBRDVBXSA-N 462.571 3.587 0 40 JHAB COc1cc(-c2nc3s/c(=C\c4c(Cl)cccc4Cl)c(=O)n3n2)cc(OC)c1OC 2336276 DMAFTYLKXJINJR-SXGWCWSVSA-N 464.330 3.698 0 40 JHAB Cc1cc2c(=O)n(NC(=O)[C@@H](C)n3nc(C(F)(F)F)c(Br)c3C)c(C)nc2s1 2777899 ZFZDEGLELSUEJY-MRVPVSSYSA-N 478.294 3.692 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc2c1CCC2 3209150 HHSHEPNTYKCAQP-UHFFFAOYSA-N 476.583 3.766 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CC[C@H](C)C2 3409553 NFRLZTSKNQOZPJ-UONOGXRCSA-N 493.603 3.637 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccncc3)c2=O)=N1 8445304 RANWVHPUCYZEQI-RNHBDSLOSA-N 486.984 3.922 0 40 JHAB Cc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1S(=O)(=O)N(C)C 8692509 XRABOVXYTPESFJ-UHFFFAOYSA-N 480.662 3.953 0 40 JHAB aggregator CC1CCN([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 8749258 GLZSPKHPLSOHKK-SIKLNZKXSA-N 493.670 3.877 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC)c3)cc2Cl)CC1 8831627 MAFYESACRWYOMS-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(=O)c4c(-c5ccccc5)csc4[nH]3)nc2c1 8880418 OMYUFYBUQBALQE-UHFFFAOYSA-N 476.539 3.967 0 40 JHAB Cc1ccc(-n2c(CCC(=O)OCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 8884567 NPDSVLJVXLUNRX-UHFFFAOYSA-N 485.496 3.537 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)c2C(N)=O)C1 8896658 MPVYCFGADOKQHQ-CYBMUJFWSA-N 473.620 3.896 0 40 JHAB Cc1ccnc(SCc2nc3cc(NC(=O)CCS(=O)(=O)c4ccc(F)cc4)ccc3n2C)n1 8990798 KUVWGAHTQVDMAB-UHFFFAOYSA-N 499.593 3.906 0 40 JHAB COCCNC(=O)Cc1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 9120218 XVDKHXLLTUHTDP-UHFFFAOYSA-N 468.863 3.652 0 40 JHAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccnc4Cl)cc3C2=O)c1 9128102 OAHHODDUTGSRHI-UHFFFAOYSA-N 463.877 3.948 0 40 JHAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)/C=C/c1sc3ccccc3c1Cl)C2=O 9222414 LKLHQOXLMAMUGR-VOTSOKGWSA-N 475.954 3.643 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1 9336687 QDOJQNKHGAUSNB-UHFFFAOYSA-N 467.547 3.657 0 40 JHAB COc1ccc(C(=O)N2[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N[C@H]3CCCC[C@@H]32)cc1 9347765 XZNBNNZMGAOAHN-ACRUOGEOSA-N 455.942 3.629 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1 9664565 AXPURWAGHRUTIN-OAQYLSRUSA-N 458.580 3.980 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCCCC2)cc1 9690902 SVKNAQPONJLOPM-RBBKRZOGSA-N 491.679 3.501 0 40 JHAB Cc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1S(N)(=O)=O 9723995 SYNDTRRLSPBLOF-UHFFFAOYSA-N 452.561 3.868 0 40 JHAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 9746783 NEXILUHRMJCQLN-BVAGGSTKSA-N 459.571 3.910 0 40 JHAB COc1ccc(CCNC(=O)C[C@H](C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 9850193 IRYJUGMEIRKZLI-IBGZPJMESA-N 488.028 3.781 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)S1 9856032 YKSIUDFOHKOOAV-GOSISDBHSA-N 460.506 3.886 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC3(N(C)C)CCCCC3)CC2)c1C 10092686 IHAJWEBPZKBATN-UHFFFAOYSA-N 463.688 3.702 0 40 JHAB COc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(Br)cc3s2)cc1 10219451 SBLWQGNGFOHENP-UHFFFAOYSA-N 455.355 3.870 0 40 JHAB COc1ccc([C@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)c(OC)c1 10298255 ZGDCWTPTAWKBQP-SFHVURJKSA-N 472.292 3.854 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1 10464959 WPVGCIQPKNLUQY-UHFFFAOYSA-N 485.393 3.927 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 10895143 ZKGGBRIHDFTSIR-UHFFFAOYSA-N 464.591 3.633 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(N3CCCC3)n2Cc2ccco2)c1C 11429580 JHWWRSQEVUKIEY-HNNXBMFYSA-N 457.556 3.615 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)ccc1F 11468104 UYAHKHDSKJXBQM-UHFFFAOYSA-N 450.532 3.649 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)[C@H](C)Oc4ccccc4)nc32)c1 11695392 NSQSKKVOAYVYFI-KRWDZBQOSA-N 469.505 3.730 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(Cl)cc1F 12534756 GECNLAZZQXTRHC-UHFFFAOYSA-N 455.939 3.713 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3cccc4ccccc34)C1=O)O[C@H](C)C2 12568965 GAZQVSVMMXBFPF-JYRCXFKTSA-N 487.556 3.645 0 40 JHAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccccc1 12602536 FNEYOECATDOESZ-KKUQBAQOSA-N 467.679 3.630 0 40 JHAB biogenic,in-vitro Cc1cc(NC(=O)CSc2nnc(COc3cccc4cccnc34)n2C[C@H]2CCCO2)no1 12706931 AXCSNHJSBVIQNN-QGZVFWFLSA-N 480.550 3.612 0 40 JHAB COc1cccc([C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 12807359 NLASDQBZSFCURN-PKTZIBPZSA-N 494.057 3.605 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N(CCc1ccccc1)Cc1ccccc1 12882678 RVPWDNNGFKLRDC-UHFFFAOYSA-N 482.577 3.732 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(O)nc([C@H]4CCCN(C(=O)Cc5ccccc5)C4)nc32)c1 13083347 RYVITAGUPCKCFS-FQEVSTJZSA-N 456.550 3.541 0 40 JHAB COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 13096744 NXAPMBHHVLLODH-HOTGVXAUSA-N 485.558 3.996 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)CC1=O 13148239 DHTYQYUCORECGI-JXLIXPCFSA-N 468.594 3.703 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCO)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500526 MBIJLUPWBUKBGZ-RUZDIDTESA-N 474.609 3.566 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(c3ccc(F)cc3)CC2)cc1 13505017 WSZYTKZBOPUMTA-RUZDIDTESA-N 476.531 3.920 0 40 JHAB CCOCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 14414665 NZHKKMDPUNBWTO-UHFFFAOYSA-N 467.031 3.999 0 40 JHAB CN(c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(F)cc1 15566253 JDXKFJDQUFKFCR-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccccc2S[C@@H](C)C(=O)Nc2cc(C)on2)no1 15694024 DMAORFNZPQHCKD-KBPBESRZSA-N 458.496 3.583 0 40 JHAB COc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n3n2)cc1 16728764 BQOCUVZBRIXPKV-HAHDFKILSA-N 471.538 3.962 0 40 JHAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)c1cccc(Cl)c1 16735107 QZVBMTOWQFDEMU-UHFFFAOYSA-N 463.968 3.737 0 40 JHAB O=C(c1ccco1)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)CC1 18054996 PAYFXNBSOZKFJP-UHFFFAOYSA-N 497.964 3.639 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 19868261 LDMFSAYEDSGRIR-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB CC[C@H](Oc1cccc2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 20106822 RBTPRIMOSRAEOH-QHCPKHFHSA-N 452.576 3.839 0 40 JHAB CSc1nc(N2CCN(CCO)CC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 20462054 NZJBMSHLTOVMEM-UHFFFAOYSA-N 467.620 3.824 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)cc1OC 20760019 QJWYKDGRGOTVHO-UHFFFAOYSA-N 471.535 3.974 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1 21231160 CTMDTBMVFSGLOA-MRXNPFEDSA-N 485.635 3.951 0 40 JHAB Cc1ccc(CN(c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)S(C)(=O)=O)cc1 22231763 LYEABVYRWOQUMD-UHFFFAOYSA-N 452.576 3.999 0 40 JHAB Cc1nc(N(C)c2ccccc2)sc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22245438 UIPBXMYRUZKQBA-UHFFFAOYSA-N 450.564 3.906 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)cc1C 22268457 PFFHSDXXAIYBRX-HSZRJFAPSA-N 468.575 3.931 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)c2csc(NCc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 22374910 UTZQOCVLEGVQKJ-KRWDZBQOSA-N 491.573 3.737 0 40 JHAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 22926655 SQLMPKOUAVWDEZ-DEOSSOPVSA-N 473.602 3.562 0 40 JHAB COc1ccccc1NC(=O)Cc1noc(CN2CCN([C@H](C)c3ccccc3Cl)CC2)n1 23057706 VOLQEXBDATWQRI-QGZVFWFLSA-N 469.973 3.792 0 40 JHAB C[C@@H]1C[C@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 23188369 URMYENAACBXCMH-BXUZGUMPSA-N 456.351 3.505 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)CC2=O)cc1 23504659 NKBWQZYBQOMNMR-WMZOPIPTSA-N 493.576 3.568 0 40 JHAB O=C(NCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 26109067 YNKZALLAOIUHEN-UHFFFAOYSA-N 476.470 3.527 0 40 JHAB C[C@H](NC(=O)CN1CCN([C@H](C)c2nc(Cc3ccccc3)no2)CC1)c1ccccc1Cl 26630602 NYFSJZHBVHRHOF-RBUKOAKNSA-N 468.001 3.870 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)n2)cc1 29756215 QHOSTEUKXBYBNU-UHFFFAOYSA-N 461.540 3.995 0 40 JHAB CC(C)[C@H](OC(=O)c1ccc(CCNS(C)(=O)=O)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 30752615 AMNUGPLDRNLCKX-IBGZPJMESA-N 487.405 3.905 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCC[C@@H](C)C3)n2)cc1 32615990 WVYBGHQNYFSSDI-VQIMIIECSA-N 482.606 3.647 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)ccc21 32739302 PANKTULTHHTKEP-JOCHJYFZSA-N 460.559 3.599 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(N3CCN(c4cc(C)ccc4C)CC3)cnc2c1 33301646 GBXXJXFZKASQSE-UHFFFAOYSA-N 453.612 3.604 0 40 JHAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCc1ccc(Cl)cc1 35242281 TZXIVQJQEITSHM-UHFFFAOYSA-N 468.340 3.835 0 40 JHAB COc1ccc(-c2nc(C(=O)N3c4ccccc4CC[C@H]3C(=O)N3CCN(C)CC3)cs2)cc1 36397973 ZPQZHEWDQOEWFD-QHCPKHFHSA-N 476.602 3.554 0 40 JHAB O=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCn2cccc2[C@H]1c1ccccc1 40069861 UTHBOYLAQSYBGD-HSZRJFAPSA-N 477.362 3.982 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 44948562 AZDCSFLWVBNXRY-LJQANCHMSA-N 496.585 3.929 0 40 JHAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(C)cc2Br)N2CCCC2)cc1 48339798 PSCFGDBOVXXBDS-IBGZPJMESA-N 453.402 3.882 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3sccc32)c(Br)c1 57486105 ZUCAEKVBCZEIIH-UHFFFAOYSA-N 450.358 3.590 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C[C@H]3CCCO3)cc2c1 57607937 OZKQXAUFPBINFN-JOCHJYFZSA-N 466.586 3.600 0 40 JHAB CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)C1 60033421 AVPSBPKYCKISSX-DOTOQJQBSA-N 478.515 3.717 0 40 JHAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(Sc3ccccc3)c(Cl)c2)n(C)c1=O 62606746 JHKXURRSISEAGJ-UHFFFAOYSA-N 483.981 3.657 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c1=O)CCO2 67301330 RUFSWKLHXJKEAU-UHFFFAOYSA-N 487.478 3.506 0 40 JHAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67689646 IDQZPBKDONWBKB-OAQYLSRUSA-N 475.376 3.597 0 40 JHAB CC1CCN(C(=O)C2CCN(c3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)CC1 68722113 QDTAEBREJRAIRK-UHFFFAOYSA-N 483.922 3.775 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)c1 71327332 SDZQNHMVHSJTMH-UHFFFAOYSA-N 476.320 3.961 0 40 JHAB Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccnc1)N1[C@@H]2CC[C@@H]1CC(O)(c1ccco1)C2 100469948 ZHEJYVKOVUCCHT-PQNGQFLHSA-N 456.550 3.871 0 40 JHAB CCCOC(=O)c1ccc(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)cc1 100984256 WWACTHJAZSHDFP-HYQODAJXSA-N 498.579 3.856 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)Cc2ccc(OC)cc2)n1CC 108108264 VWBMXOIYQVBJAJ-UHFFFAOYSA-N 481.622 3.767 0 40 JHAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2)cc1 205806045 STYMPRZGVCEPBI-RCCKNPSSSA-N 480.542 3.963 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222447200 IFYMOJBLMLJUND-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222608475 JHIPLAXZWAMTAQ-YKSBVNFPSA-N 477.605 3.827 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 222677924 WGDDOWSXGCHAOB-UHFFFAOYSA-N 468.531 3.611 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222759710 AVOBKACOTGRVGG-SFHVURJKSA-N 494.057 3.746 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C(=O)OC 223078300 VYCSBBYQMSWGTD-FGZHOGPDSA-N 450.564 3.668 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223136445 DOZCSBCXTVDABR-JOCHJYFZSA-N 487.666 3.729 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 224046288 WAUVQQKEZNWHFT-KRWDZBQOSA-N 453.004 3.951 0 40 JHAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(OC)cc1 224273157 ZGKXVTANXISOON-QFIPXVFZSA-N 460.596 3.688 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 224664125 QSBOPVOMIZBGGY-IBGZPJMESA-N 458.502 3.965 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224735673 SKFGYIRTBJHWCP-OAQYLSRUSA-N 495.645 3.712 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225233562 SDVNLSBQXJHDBF-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccco1 408562425 ZWEFCRQHEHHNKC-UHFFFAOYSA-N 454.426 3.794 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(C)cc1 408620070 JUFJUSMRCWWYSK-UHFFFAOYSA-N 466.603 3.862 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nnc(CC)s2)N[C@@H]1c1ccccc1OCC 408988756 JFJZVHKSDSPZJC-LJQANCHMSA-N 489.623 3.709 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OC 409271070 IRPJIIRRFQCJAM-MTJSOVHGSA-N 498.557 3.929 0 40 JHAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409358941 MBJWFRMUNYOQRH-UHFFFAOYSA-N 473.986 3.929 0 40 JHAB COCCn1c(C(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)cc2ccccc21 643554011 IHCCECOVMWYBJJ-UHFFFAOYSA-N 462.594 3.619 0 40 JHAB O=S1(=O)CC[C@@H](N(Cc2cccc(F)c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1 1076322503 MOYXFWROPDCCBK-JOCHJYFZSA-N 459.564 3.871 0 40 JHAB CC(C)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)CC1 1325006 XLAHQWUGNPCGJI-UHFFFAOYSA-N 463.369 3.622 0 40 JHAB CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(O)c(OC)c1 1459561 QORVDFHJOPBSBP-UHFFFAOYSA-N 497.544 3.911 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c(=O)oc2c1C 2155964 NCYIZHWVHQVPLE-IBGZPJMESA-N 457.910 3.817 0 40 JHAB biogenic O=C(O)C[C@H](NS(=O)(=O)c1c(F)cc(F)cc1Br)c1ccccc1Cl 3324458 JLGOKZXHLCJZAT-ZDUSSCGKSA-N 454.676 3.875 0 40 JHAB Cc1cc(C)cc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nnc2-c2ccc(Br)cc2)c1 3482752 YZYKXCVBHJGDRH-ZDUSSCGKSA-N 474.384 3.989 0 40 JHAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)cc1 8595110 RDMCXRPMPFCQGH-SANMLTNESA-N 457.555 3.591 0 40 JHAB COc1cc(C(=O)Nc2ccc(OCc3cc(=O)n4cc(C)sc4n3)cc2)cc(OC)c1OC 8603827 ZCPLHZTWUWTNQT-UHFFFAOYSA-N 481.530 3.922 0 40 JHAB COc1ccc(Br)cc1CN(C)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 8719346 NTJHDBLDPFCWEG-OAHLLOKOSA-N 498.443 3.603 0 40 JHAB Cc1c(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 9096838 NXOAJWFNYGJWGK-UHFFFAOYSA-N 462.531 3.538 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(Nc3ncnc4sc5c(c34)CCC5)cc2)c1 9121358 UDLBNDJZFTZVAY-UHFFFAOYSA-N 465.560 3.823 0 40 JHAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9254047 DFVDAGIPBYVBJD-UHFFFAOYSA-N 479.949 3.924 0 40 JHAB Cc1ccc(C)c(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(C)c(F)c2)C(=O)CS3(=O)=O)c1 9320110 FUHWEMHTUSMIKL-AREMUKBSSA-N 478.545 3.912 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)C1=O 9337949 JQBOMACYCXQNRH-SANMLTNESA-N 453.502 3.836 0 40 JHAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1 9518962 VHJLXBSFTTYAGA-MRXNPFEDSA-N 494.393 3.804 0 40 JHAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)ccc2OC)cc1 9535461 CRDBJFWHIRFPGE-PUAOIOHZSA-N 451.523 3.810 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)NCC(F)(F)F 9631082 JOKDGKRGVYKAHQ-KRWDZBQOSA-N 464.513 3.939 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1cccc(Cl)c1 9632732 QCJDRRYWEKJROU-UHFFFAOYSA-N 484.961 3.883 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)C2=O)cc1 9639436 IBVPMIGGWRWPSO-WINIVTDRSA-N 478.593 3.956 0 40 JHAB Cc1ccn2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(-c3ccccc3)nc2c1 9672248 BCCOAQCFONRKOQ-UHFFFAOYSA-N 476.558 3.583 0 40 JHAB COc1ccc(OC)c(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c1 9828537 ASVOIIHOIIVYJH-UHFFFAOYSA-N 467.956 3.796 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)cc2N1 9847249 KMUKTZCFOQHLNV-UHFFFAOYSA-N 469.954 3.827 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccccc3c2=O)cc1 9857283 KMMCJEGYGKSDLZ-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 9868076 RVLSWRDBFGPXSF-GOSISDBHSA-N 491.587 3.849 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1CN1CCCC1 10213721 DNFQNYQJSFDNCY-UHFFFAOYSA-N 477.630 3.999 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(F)c(F)c2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12389189 KFDBOGVQPZBBPC-SFHVURJKSA-N 493.514 3.572 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 12414097 NYNUTUZVFWJBGN-LJQANCHMSA-N 481.549 3.638 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498158 AEWXBBCFNNIHHG-IMIIHFCZSA-N 466.509 3.580 0 40 JHAB CSc1ncc(C(=O)OCC(=O)NC2CCN(Cc3ccccc3)CC2)n1-c1ccc(F)cc1 12520682 NHKBILAQRGFRIS-UHFFFAOYSA-N 482.581 3.671 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1 12594473 FRDKCVMMNIVQSG-HXUWFJFHSA-N 475.655 3.505 0 40 JHAB CCOc1cc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)ccc1OCC(=O)N1CCCCC1 12601042 SKTDDNRFVQPFIN-LJQANCHMSA-N 477.565 3.548 0 40 JHAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1cccs1 12602532 ROKRHGAQIAKBKT-KMDXXIMOSA-N 473.708 3.692 0 40 JHAB biogenic,in-vitro C[C@H](Nc1ccccc1C(=O)NCCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12788012 PEDSNNUEXZRBJS-NRFANRHFSA-N 472.589 3.935 0 40 JHAB CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1cc(OC)c(Cl)cc1OC 12950330 INGQQJQFJGJOAI-HSZRJFAPSA-N 457.914 3.685 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4cccnc4)oc3=S)CC2)cc1 13071711 HWABLNVQRNAJLF-QGZVFWFLSA-N 473.624 3.745 0 40 JHAB COc1ccc(C)cc1CN(C)C(=O)CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 13074765 WTRGDPLLILEBET-UHFFFAOYSA-N 464.893 3.613 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3ncccn3)[C@@H](c3cccc(OC)c3OC)C2)cc1 13136796 WJTOOTXNAISVNC-HXUWFJFHSA-N 464.547 3.972 0 40 JHAB COc1ccc(CCNC(=O)CN(C(=O)c2ccc3c(c2)OCCO3)c2cccc(C)c2)cc1OC 13503385 LEOYFOKUTQTSFQ-UHFFFAOYSA-N 490.556 3.789 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1 13726209 NCPKRPQZGUGTBT-GBRARVNLSA-N 490.563 3.685 0 40 JHAB Cn1nc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)c2ccccc2c1=O 14129153 PPCYQPNEMWUUBY-UHFFFAOYSA-N 484.434 3.826 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OCC(N)=O 15082362 IKOIQSDFBUKUAW-AWEZNQCLSA-N 470.478 3.599 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2cccs2)cc1 15780752 GDSCNAFCVSSITH-OAQYLSRUSA-N 491.587 3.728 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3cc(OC)ccc3OC)cs2)c1 15881051 JCFDDXXTNRIUSX-UHFFFAOYSA-N 457.508 3.611 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Oc2ccccc2)c1 16188454 PTTOLNYVWICCMB-UHFFFAOYSA-N 456.520 3.755 0 40 JHAB Cc1cccc(N2CCN(C(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)CC2)c1C 16644440 YBDMSFPAFARARI-UHFFFAOYSA-N 499.658 3.918 0 40 JHAB C[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 18026677 AMRXEPMBPUETFR-LBPRGKRZSA-N 495.454 3.751 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 18702897 WNTANGKMUWRRLX-UHFFFAOYSA-N 462.984 3.898 0 40 JHAB COc1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1NS(=O)(=O)c1ccc(F)cc1 19596034 SZGOHUMTUGXOER-UHFFFAOYSA-N 491.585 3.858 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 19683736 BJQKNEIANIONKB-UHFFFAOYSA-N 470.378 3.918 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccccc2C)cc1 19898455 FHIQHMQLLKYDAN-JOCHJYFZSA-N 459.502 3.765 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccc(C(C)(C)C)cc1 20308507 ZBUHDAPIJXOFKK-XMMPIXPASA-N 476.573 3.977 0 40 JHAB CCOc1cc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)cc(Br)c1OC 22205964 RNWMBAIWEWFRGX-UHFFFAOYSA-N 450.285 3.855 0 40 JHAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)n2)C1 22325332 IVPYLDMKTCBQGY-KBPBESRZSA-N 471.652 3.979 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1-c1nccs1 24272236 DQUJTVRMBRYUOC-UHFFFAOYSA-N 481.555 3.639 0 40 JHAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610279 OFQWCVDZPCWLMU-UHFFFAOYSA-N 451.032 3.967 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)N1CCN(c2ccc(F)cc2)CC1 24613699 FJRBHDAEJIHKSS-UHFFFAOYSA-N 497.995 3.509 0 40 JHAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)CC1 26081459 GMVVJBQANDIAKM-UHFFFAOYSA-N 471.001 3.807 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc1 28292644 RKGUCBCCKHRFFC-UHFFFAOYSA-N 454.504 3.525 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1 29074641 HSESIKNOVBWOCX-QFIPXVFZSA-N 475.574 3.922 0 40 JHAB CC[C@H](OC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)C(=O)Nc1cc(C)on1 31632488 IMHGBEWCOFWXPZ-INIZCTEOSA-N 457.556 3.781 0 40 JHAB O=C(c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2)N1CCC(c2nc3ccccc3s2)CC1 32624014 JKDLGBICGKQFFC-QGZVFWFLSA-N 484.647 3.751 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)N1CCC[C@H](c2nc3ccccc3s2)C1 32797419 XHXOMGDVIRHHMO-AWEZNQCLSA-N 456.622 3.891 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 34783170 DWQZVNMOZYKLSJ-XMMPIXPASA-N 467.566 3.820 0 40 JHAB 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JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 148305075 CWKXXIISPXMQOH-INIZCTEOSA-N 459.340 3.909 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1 222760111 MEAJXLASWATBRT-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)cc1 222928469 FYKXJSYVMNYCDL-IBGZPJMESA-N 450.510 3.947 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223578456 BELFTVOMEJLUHX-QFIPXVFZSA-N 494.057 3.830 0 40 JHAB Cc1ccc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 223684382 UAZSXDGZJPESRT-UHFFFAOYSA-N 453.004 3.907 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 224121423 BKYOGUQWAQAQMJ-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224230806 WBYRJBSDVRXULR-TZRRMPRUSA-N 479.621 3.502 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 224382214 LTSWUJNMJAAKKJ-LJQANCHMSA-N 451.336 3.911 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c1 224632956 AZYDCZUGJCCUQI-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225027633 OKGXYRYEBRFQLV-TZRRMPRUSA-N 479.621 3.584 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225113246 PMVJKQMZGCKRPN-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 225182643 XYPAUDUTHFFQJQ-UHFFFAOYSA-N 459.593 3.683 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225483076 IWBLXJWJVYKXFU-AUSIDOKSSA-N 463.578 3.785 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1 225501301 CQOIJDNPDWMBFS-WUMKDDEVSA-N 461.591 3.673 0 40 JHAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O 248083768 DRWOXYHLJRPGPQ-RPQPUBLWSA-N 488.547 3.535 0 40 JHAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@@H]3OC(C)(C)O[C@@H]3CC(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C 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496.563 3.964 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 408662764 XWVJKCBCHNYOKC-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB Cc1cccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)c1C 408920178 AHCUCQFORJMITD-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 409118701 PTCXHGWIGBZFBV-UHFFFAOYSA-N 454.548 3.970 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409251215 OXUKDTKFZBGPLN-UHFFFAOYSA-N 488.949 3.623 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)c1 409331120 CQJHXGQSFJWLKJ-UHFFFAOYSA-N 483.384 3.506 0 40 JHAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@H]1C[C@H]2CC[C@H]1C2 641966418 WRZKIWYENBHVLG-ROWPZFDLSA-N 456.564 3.813 0 40 JHAB CCOc1ccc(CC(=O)N2CC(=O)NCCCCCOc3c(cccc3OCC)C2)cc1 643575256 AQSSTCKJMBARLF-UHFFFAOYSA-N 454.567 3.734 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 880060 VIWAVKLYDZRNFH-OAQYLSRUSA-N 453.564 3.923 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1 1364153 JYBATFPJAXOONJ-MRXNPFEDSA-N 453.495 3.791 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 2076252 GZZCKEIPAFHIRO-RTWFUWSXSA-N 491.613 3.690 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3sccc3C)c2=O)=N1 2177323 CEGFGUMQMSYAPB-PZHBDVNGSA-N 482.627 3.957 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N3CCCc4ccccc43)cc2C1=O 2661130 QXWVTOGYDOLQKU-UHFFFAOYSA-N 454.482 3.932 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1N 3291916 SSLRFLPFDWHPPS-UHFFFAOYSA-N 461.547 3.977 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)n1-c1ccc(C)cc1 3293053 WYCMQVZYWMEJFU-ROUUACIJSA-N 452.580 3.979 0 40 JHAB Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)ccc1F 3407018 LKFCYKXTHAUDLB-UHFFFAOYSA-N 476.599 3.651 0 40 JHAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)NC(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 3418247 ACUVMUGVVBDLTK-AAEUAGOBSA-N 456.593 3.556 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccccc2Cl)cc1 3430441 YMJOCFJANMLAFS-UHFFFAOYSA-N 458.971 3.937 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCCCC2)cc1 6301736 BZWQCTRAYMECQU-DEOSSOPVSA-N 458.566 3.764 0 40 JHAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C 6481335 YUFVYKVEBWEGCC-KRWDZBQOSA-N 471.627 3.705 0 40 JHAB CCc1cccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(CC)S3(=O)=O)c1 8673277 GAMNYHQWFZDVRJ-UHFFFAOYSA-N 454.577 3.965 0 40 JHAB C[C@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 8721071 IKXUCLKJILXBLP-LSDHHAIUSA-N 471.558 3.727 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1Cl 8754132 UHFKLPRDZBUSKU-CQSZACIVSA-N 452.960 3.633 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 8826401 ZFQBLVKYRHFOIK-UHFFFAOYSA-N 452.492 3.575 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)CC1 8879225 BQWZPADFPPLTFS-UHFFFAOYSA-N 463.563 3.598 0 40 JHAB Cc1ccn2c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c(-c3ccc(F)cc3)nc2c1 9056680 FXASMDGJOOTJGO-UHFFFAOYSA-N 494.548 3.722 0 40 JHAB COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12 9116900 FWQCGPILYJASKS-UHFFFAOYSA-N 451.533 3.793 0 40 JHAB CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OCC 9184773 JXFWVXKLNATVPV-XMMPIXPASA-N 451.523 3.734 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)C(C)(C)C)[C@@H]3C2=O)c1 9317285 QVXXJVBSOVGTHV-WBADGQHESA-N 460.530 3.834 0 40 JHAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435981 VAVPLTJTFHQUKY-UHFFFAOYSA-N 477.989 3.789 0 40 JHAB O=C(Nc1nnc(C2CC2)s1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 9509569 AXYISVIIRZUEFW-UHFFFAOYSA-N 451.961 3.802 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1 9518570 ZZIOWDLUEYYMCR-UHFFFAOYSA-N 493.633 3.738 0 40 JHAB C[C@H](NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1 9569068 BHJCKBKAJHYIJV-AWEZNQCLSA-N 453.955 3.647 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 9580411 CVXIXKZOFQSNOM-UHFFFAOYSA-N 471.586 3.691 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 9635420 BLILMNGXFZYUSC-UHFFFAOYSA-N 475.655 3.709 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1 9644346 IFNPFUGNGDWWLS-UHFFFAOYSA-N 496.416 3.925 0 40 JHAB Cc1nnc(NC(=O)NC[C@@]2(C)C[C@H](NC(=O)Nc3nnc(C)s3)CC(C)(C)C2)s1 9684675 UJAJSJBQDNCILF-XIKOKIGWSA-N 452.610 3.535 0 40 JHAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 9833888 RJHQLUWZOJVIPL-OAQYLSRUSA-N 461.543 3.869 0 40 JHAB COc1cc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2cc1OC 10187245 GANHRRREMRLKLJ-LLVKDONJSA-N 488.012 3.820 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O 10334134 KMRKOAIIXXIPDH-INIZCTEOSA-N 466.003 3.827 0 40 JHAB O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 11530190 YIWMCECEBCOZEN-UHFFFAOYSA-N 465.575 3.879 0 40 JHAB Cn1c(=O)c2c(-c3cccc(Br)c3)n3c(c2n(C)c1=O)[C@H](c1ccc(F)cc1)OCC3 12427966 DMVWVQQXOMJUFP-NRFANRHFSA-N 484.325 3.727 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](CC(C)C)C(=O)NC(C)(C)C 12476723 STTODHUPEOTRKI-LJQANCHMSA-N 482.585 3.613 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 12477021 SAAYMULIUIJUDW-QHCPKHFHSA-N 490.564 3.828 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 12480977 FQYUDWGQLHYCNI-INIZCTEOSA-N 484.963 3.609 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)Nc1ccc(N2CCCC2)cc1 12545635 QZQKPRNYKJQNDG-UHFFFAOYSA-N 457.527 3.849 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc(C(=O)O)cc2)cc1 12655421 MAAYKLHGUSVANJ-NDENLUEZSA-N 460.442 3.532 0 40 JHAB Cc1ccc(NC(=O)CCNS(=O)(=O)/C=C/c2ccccc2)cc1I 12795149 WWVCQKSZDUXIGL-ZRDIBKRKSA-N 470.332 3.519 0 40 JHAB CCn1c(SCc2csc(N(C(C)=O)c3cccc(C)c3)n2)nnc1N1CCOCC1 12801580 RZUORSXSFHYUKB-UHFFFAOYSA-N 458.613 3.876 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC(C)C 12888031 ALWBDCLBXYNIGT-BCZIVGSGSA-N 472.589 3.693 0 40 JHAB biogenic CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1SCC(N)=O 12975843 XJGVWZCATPLSNR-UHFFFAOYSA-N 474.604 3.767 0 40 JHAB CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)nc2ncccc2c1=O 12979676 JBBLLKODWHXFHF-LBPRGKRZSA-N 472.592 3.515 0 40 JHAB CCNC(=O)c1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12983564 ATAPNDCTMGYHCG-UHFFFAOYSA-N 456.564 3.939 0 40 JHAB CCOc1ccc(C(=O)c2c(NC(=O)CN3CCC(C(N)=O)CC3)sc3c2CC[C@@H](C)C3)cc1 13041104 LJCJRSPIZUSDPT-MRXNPFEDSA-N 483.634 3.638 0 40 JHAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc3n(CC(=O)NC4CCCCC4)c4ccccc4n23)C1 13085670 LPNPAFPCWMWCJP-ROUUACIJSA-N 482.654 3.730 0 40 JHAB C[C@H]1CCc2sc(-c3nnc(SCCN4C(=O)c5ccccc5S4(=O)=O)o3)cc2C1 13116220 DZZYLDBKZDABIN-LBPRGKRZSA-N 461.590 3.860 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 13127055 PWANLVZGHDGHSB-ZIAGYGMSSA-N 459.495 3.602 0 40 JHAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1 13134224 XYFLDQKAMMOVRP-BQYQJAHWSA-N 461.923 3.697 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC 13497085 FQVUXVWEAWHPAR-RUZDIDTESA-N 493.608 3.877 0 40 JHAB CC(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1 13501437 VHAIIOAOJGUKLV-VWLOTQADSA-N 478.524 3.944 0 40 JHAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n3c(c2n(C)c1=O)[C@H](c1ccccc1O)OCC3 13572865 QZMMHQVEZKGUDO-DEOSSOPVSA-N 459.546 3.828 0 40 JHAB CCOc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 13669795 HBGNHQOQKDGXIG-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 14336001 KSOXCXLMCYQILW-IBGZPJMESA-N 496.585 3.848 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3OC)cc2)c1 15275415 OUHCYKGATBCMJS-QGZVFWFLSA-N 478.501 3.905 0 40 JHAB CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 19529704 VEZYTAYSYJXCCV-VVEDBRRQSA-N 498.535 3.632 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc(OC)c1OC 20153495 QBHIKZKEMGMTPH-UHFFFAOYSA-N 456.520 3.900 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2cc3ccccc3cc2C(=O)NCCCN(C)C)c1 21085488 BHOYUENCCVRNGB-UHFFFAOYSA-N 465.550 3.556 0 40 JHAB COc1cc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1 21763304 BEZRFENFNKJBMC-UHFFFAOYSA-N 467.444 3.516 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1Cl 22269750 AAEKKLGTWGPPRX-FQEVSTJZSA-N 453.004 3.791 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 22278444 GFGFETWYJJSWAE-UHFFFAOYSA-N 481.574 3.508 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(-n2ccnc2C)cc1)S(C)(=O)=O 22521775 KELJQHRTAOFJDR-INIZCTEOSA-N 460.987 3.613 0 40 JHAB Cc1ccc(Sc2ncccc2C(=O)NCCCN2CCN(c3ncccn3)CC2)cc1C 23895743 NLAIJRPBNNVEBN-UHFFFAOYSA-N 462.623 3.582 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 24606273 NNGQLZUAONYWBL-UHFFFAOYSA-N 483.615 3.718 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)c1 24611993 OVLYENNKWILMLB-UHFFFAOYSA-N 490.069 3.847 0 40 JHAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 27501853 KUHKVCNYMHWMFL-UHFFFAOYSA-N 474.374 3.789 0 40 JHAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1cc(-c2ccc(Br)cc2)n[nH]1 29717108 MNUJKDJXLZWKON-UHFFFAOYSA-N 455.356 3.601 0 40 JHAB O=C(CN1C(=O)COc2ccccc21)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 32676197 FGICXROOEUTSHO-RMKNXTFCSA-N 456.498 3.930 0 40 JHAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 33560289 IOBHDEBXDCKBAF-LZSOQCRASA-N 491.525 3.840 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 33730201 IQIZVDFOLMTZTK-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB COc1ccc(N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 34889841 BZCJTQDNFBVISE-ROUUACIJSA-N 458.580 3.598 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(C(=O)OC)cc2)nc1O 35377997 VQGAZSYVFGVJEK-GOSISDBHSA-N 495.561 3.889 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cnn2c(-c3ccc4c(c3)OCO4)ccnc12 35932991 FQEGYNQTPUXTCM-UHFFFAOYSA-N 455.518 3.519 0 40 JHAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@@H]1c1ccc2c(c1)OCO2 40288083 ALMIMYZHBMZCRS-RPBOFIJWSA-N 481.512 3.604 0 40 JHAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57607701 DOUSXNXXLBMJFD-QHCPKHFHSA-N 488.592 3.521 0 40 JHAB CCn1c(CN(C)Cc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 58169716 PPRQRJVZKFDAGQ-UHFFFAOYSA-N 454.518 3.957 0 40 JHAB Cc1ccc(-c2nc(CCNC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1 62630668 BKHABNIDYLXXSQ-UHFFFAOYSA-N 486.619 3.504 0 40 JHAB Cc1ccc(C(N)=O)cc1NC(=O)c1nnn(-c2ccc(Br)cc2)c1C(F)(F)F 95393006 AADNJPLCJAEJLU-UHFFFAOYSA-N 468.233 3.708 0 40 JHAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31 101174921 BBNFSWHWBFQHPY-GXVCDPRBSA-N 494.569 3.959 0 40 JHAB CCc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)[C@H]3C2=O)cc1 101261164 VVCCAAPVNQHGBU-ZWKOTPCHSA-N 470.411 3.811 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)NCCc3cn4ccccc4n3)c2)C1 102713720 XFRSVDXXELBLBK-HFZDXXHNSA-N 480.634 3.896 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 103002095 OURVWVSOGZDWRJ-NESWWAQRSA-N 477.564 3.735 0 40 JHAB O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223069450 IPGRMVWVMDNMDB-GDLZYMKVSA-N 499.655 3.708 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223232578 HXAOYTAJNWVHJX-NRFANRHFSA-N 498.020 3.579 0 40 JHAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223243206 HNUXGDFWNKPVNZ-YADHBBJMSA-N 450.564 3.964 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccccc3OC)Oc3ccc(C)cc32)cc1 223687703 JFESAHDAJARADC-BVZFJXPGSA-N 496.585 3.846 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1NC(C)=O 224223318 XXHHYKBAZCZWLP-UHFFFAOYSA-N 454.017 3.840 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224242128 JKMUJZXYGYQUBZ-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 224705566 PFZUAAMUEPBVHN-UHFFFAOYSA-N 486.565 3.999 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1Cl 225522512 DRNVEBWSLSNQLT-INIZCTEOSA-N 464.971 3.865 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2ccccc2)cc1 226064482 XNRFWIAODWWAAJ-UHFFFAOYSA-N 452.576 3.901 0 40 JHAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)CO2 257206543 BDXOZFNPUBZOAF-HHHXNRCGSA-N 458.562 3.668 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3cnccc23)C1 257229820 FZPCZTQAMVVUKX-IBGZPJMESA-N 458.518 3.837 0 40 JHAB CC1(C)CC2(CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)CN1S(C)(=O)=O 257337375 YSNPTWHPGMIGEQ-UHFFFAOYSA-N 471.623 3.944 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 260890912 UXRQSABGEVMRQM-RUZDIDTESA-N 487.666 3.932 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)cc1 260899914 QUHMNOFCQZZFEO-AWEZNQCLSA-N 458.458 3.633 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260917963 SCIQGJHSDUOVND-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260996970 QZWDFWAEBRRHMU-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261006536 SQUYBGPGJSBLPZ-XXBNENTESA-N 491.629 3.622 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261007334 SWHOKQLSKRTMOH-OALUTQOASA-N 494.057 3.601 0 40 JHAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2F)c1 408549987 AHENLIDJHYRPKI-UHFFFAOYSA-N 458.467 3.674 0 40 JHAB O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408609983 SRFOTYQKCHAFBQ-KRWDZBQOSA-N 475.332 3.566 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OCC)C2)cc1 408656781 JCVJMJIFYGPVHZ-LJQANCHMSA-N 482.533 3.577 0 40 JHAB COCCNC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 408997241 DGQPBKWPWXINON-RUZDIDTESA-N 462.546 3.866 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)ccc1OCc1ccc(I)cc1 409191105 SHVVZYZDIIBKRU-MHWRWJLKSA-N 478.286 3.791 0 40 JHAB COc1cc(OC)c([C@@H]2CCN(C)C[C@@H]2OC(C)=O)c(O)c1CC(=O)c1ccccc1Cl 504367798 MNRRZAZKIYFDBG-ZHRRBRCNSA-N 461.942 3.839 0 40 JHAB Cn1ccc2cc(NC(=O)C(C)(C)N(Cc3ccco3)C(=O)CN3C(=O)c4ccccc4C3=O)ccc21 575443726 KUEPGTJANVNGEJ-UHFFFAOYSA-N 498.539 3.813 0 40 JHAB COC(=O)CN1CCOC[C@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 585263222 OKARNLARBZTEMR-QGZVFWFLSA-N 456.543 3.752 0 40 JHAB CC(=O)NCCCOc1ccc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)cc1 585280278 LSTBDBZKRFMGIY-RUZDIDTESA-N 461.002 3.959 0 40 JHAB CN1CCCCCCCN(C(=O)CN2CCOCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584071 KXFXQXNSBAHOLU-NOZRDPDXSA-N 471.642 3.574 0 40 JHAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 885255 HOQNDLOUJRRLPI-IBGZPJMESA-N 481.574 3.701 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)Cc2ccccc2)cc1 1093268 MHDLLQFGGWZLFR-UHFFFAOYSA-N 481.593 3.674 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n2)c1 1358029 WOFYLPOTCJCTNE-UHFFFAOYSA-N 458.453 3.573 0 40 JHAB O=C(CNC(=O)c1ccc(Br)cc1)OCCOc1cccc(Br)c1 3291747 MJKZUAXGYNPYDM-UHFFFAOYSA-N 457.118 3.564 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 3401198 MEHKOIHFGAWXBG-NPMABZOXSA-N 473.551 3.932 0 40 JHAB COCCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O 3840732 KRQGRURWDVKPOQ-VDYJWFHISA-N 479.687 3.970 0 40 JHAB biogenic,in-vitro CC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)NCc4cccs4)cc3)o2)CC1 6461799 DETIJUOIBAZEHF-UHFFFAOYSA-N 492.648 3.627 0 40 JHAB CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1 8636184 XLURGJLSXFXSNB-ZTCOLXNVSA-N 461.585 3.900 0 40 JHAB biogenic,in-vitro CCN(C(=S)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)c1ccccc1 8666355 LHMMGCIZYUBKOO-YADHBBJMSA-N 455.624 3.703 0 40 JHAB COc1cccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)c1 8673335 MNWOVBMGKOGXSA-UHFFFAOYSA-N 476.967 3.675 0 40 JHAB O=C(Cc1c[nH]c2ccccc12)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8720300 VTIXIUQMGCPLJJ-UHFFFAOYSA-N 463.515 3.921 0 40 JHAB COC(=O)C1=C(C(=O)OC)[C@@](C(=O)OC)(C(=O)c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1 8782829 MBESEODQSDQAFR-GIGWZHCTSA-N 499.519 3.685 0 40 JHAB COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OC 8843607 MRQPKUIQMGCRQT-SFHVURJKSA-N 464.291 3.872 0 40 JHAB CC(=O)Nc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)cc1 8850295 OHWZYWCDNUCURA-UHFFFAOYSA-N 497.602 3.972 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 8918753 FDTQHRKHRDPCBK-UHFFFAOYSA-N 474.510 3.686 0 40 JHAB CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 9095896 JWEXZZHHZZTLJD-UHFFFAOYSA-N 466.592 3.899 0 40 JHAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1 9130512 AKMTUFFWWMCROF-VRUMLPLGSA-N 488.613 3.522 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H](C)NC(=O)c3cccc(C)c3)cc2)cc1 9224150 KZKUWXQRXLPYHL-GOSISDBHSA-N 451.548 3.861 0 40 JHAB Cc1csc(NC(=O)c2cc(S(=O)(=O)NCCOc3ccccc3)ccc2Cl)n1 9257023 VGNRULMVCCIMLL-UHFFFAOYSA-N 451.957 3.715 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@@H](c3ccco3)C2)cc1 9380832 PXFIAFKWOJTDIY-OAQYLSRUSA-N 489.575 3.590 0 40 JHAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)OCc1ccccc1 9411141 QUPGTQRPCAVOJB-ROUUACIJSA-N 484.521 3.524 0 40 JHAB O=C1c2ccccc2N[C@@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1C1CC1 9469312 HMASWNUGSSDJCR-XMMPIXPASA-N 479.558 3.696 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)NC1CCCC1 9516201 MNCKWBRQLMTKBS-QGZVFWFLSA-N 468.579 3.593 0 40 JHAB Cc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1C 9517822 JBFXSKLFSGMRAJ-UHFFFAOYSA-N 476.846 3.905 0 40 JHAB COc1cccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1 9569463 RSWSTQVMWPJAKF-UHFFFAOYSA-N 470.522 3.993 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1ccc(C)cc1 9646245 XSYXTVGNUCUVOM-UHFFFAOYSA-N 458.561 3.986 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(C)c1 9725157 FHUVUATZOSTBQU-LJQANCHMSA-N 451.552 3.506 0 40 JHAB COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9794131 QPUGYOXIDBJMLZ-INIZCTEOSA-N 474.608 3.559 0 40 JHAB Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Br)c(C)c4)cn(C)c3c2=O)cc1 9820997 ZDNRRTKZMOSNAR-UHFFFAOYSA-N 467.323 3.649 0 40 JHAB COc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 9990841 BKJCKEMDHDAGCK-FNORWQNLSA-N 467.518 3.618 0 40 JHAB COc1ccc(F)cc1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 10501613 BXHJSSCRIOTMJJ-UHFFFAOYSA-N 461.442 3.814 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nnc(COc2ccc(CC)cc2)n1CC(C)C 11477354 ZHWAEEJJMKQHTC-UHFFFAOYSA-N 462.616 3.627 0 40 JHAB Cc1cccc(N2CCN([C@@H](C)C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 12536723 SESFHQMBGSISPX-SFHVURJKSA-N 462.516 3.621 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc1 12569219 KYARVAQVJWLALF-UHFFFAOYSA-N 477.590 3.781 0 40 JHAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12748019 HFCFXUIDPZIJQF-FQEVSTJZSA-N 478.424 3.923 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1 12770314 ZMKPYAOFVRVXSV-GOSISDBHSA-N 461.349 3.846 0 40 JHAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC[C@H](c1ccccc1Cl)N(C)C 12780226 RNUIUUBQWNJVBB-PPXNOBOXSA-N 464.031 3.674 0 40 JHAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12795213 UIWIMZGXYYMIPD-INIZCTEOSA-N 490.589 3.820 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1cc2c(cc1Cl)OCCCO2 12812820 RIESGTWHVHKZCD-UHFFFAOYSA-N 468.337 3.672 0 40 JHAB CC(C)COc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 12913246 CKYZVAPMXHOQKD-UHFFFAOYSA-N 480.634 3.856 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCC([C@@H](O)c3ccccc3)CC2)c1 12977437 YIVSOOGKLBTWBQ-MHZLTWQESA-N 493.629 3.896 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2CCC(C)C)N2CCN(c3ccccc3)CC2)c1 13505382 JSHZCRIZOLUJAI-DEOSSOPVSA-N 450.587 3.648 0 40 JHAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(Cc2nc(-c3ccccn3)no2)CC1 14120774 FEWIXHDIIXVCCU-UHFFFAOYSA-N 467.595 3.686 0 40 JHAB CC(C)CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135561 MOISVTSAMVSWFJ-UHFFFAOYSA-N 453.402 3.802 0 40 JHAB CC(=O)c1sc(-c2ccc(OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2)nc1C 14184235 LBYOEBHYZQDUSR-UHFFFAOYSA-N 455.561 3.988 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 15972034 CLFFACUDHRYEBL-JLMYGFKKSA-N 494.526 3.783 0 40 JHAB CCOc1ccc(Oc2ccc(N[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1 16046037 RXNCSIMSICLTRA-INIZCTEOSA-N 455.536 3.964 0 40 JHAB COc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1OC 16053340 XYRAZMZRNLTUQB-UHFFFAOYSA-N 470.957 3.997 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCCc2nc3ccccc3s2)NC(=O)N[C@H]1c1ccco1 18280760 PBSOQHDLDGPJBM-NRFANRHFSA-N 469.519 3.627 0 40 JHAB O=C(O)c1c[nH]c2ccc(Cl)cc2/c1=N/c1ccc(S(=O)(=O)Nc2ccccn2)cc1 19795563 QEFRTGBCRCRHGJ-UHFFFAOYSA-N 454.895 3.948 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 20455487 IVUMZHJGHRHNSX-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1cccc(Br)c1 22252678 VRQUSRYHAVHKBV-UHFFFAOYSA-N 457.346 3.505 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)cc1C 22268471 JJMIKLBMDSCKAW-HSZRJFAPSA-N 498.601 3.939 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1 22271785 HEFMAEKSEWGZCN-QFIPXVFZSA-N 460.502 3.892 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1ccco1 22350854 NTBKQQBQDLWRTM-UHFFFAOYSA-N 452.454 3.806 0 40 JHAB CCOC(=O)c1cc(CC)sc1NC(=O)Cn1cnc2ccc(Br)cc2c1=O 22986916 FPCHNGGUFZASRI-UHFFFAOYSA-N 464.341 3.598 0 40 JHAB O=C(CN1CCOCC1)Nc1cccc(-c2nc(-c3ccc(N4CCCC4=O)cc3)cs2)c1 23957210 BVDMTRIPRZYOKF-UHFFFAOYSA-N 462.575 3.875 0 40 JHAB CCOC(=O)c1ccn(-c2cccc(NC(=O)COc3ccc(Br)cc3F)c2)n1 31790531 CZONGNITAOFDDW-UHFFFAOYSA-N 462.275 3.968 0 40 JHAB COc1c(C)cnc(CN2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Br)cc34)CC2)c1C 31810035 CJPKKFDFBDOGIK-OAQYLSRUSA-N 487.398 3.894 0 40 JHAB CCN1CCN(CCCNC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)CC1 32915227 JZIABDGTXOIBQO-UHFFFAOYSA-N 460.047 3.865 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 35900496 QDWYHXSAELHADU-PJCFOSJUSA-N 488.540 3.745 0 40 JHAB COc1ccc(-c2csc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)cnc23)cc1 38487058 IPLZWORQRIDCBJ-UHFFFAOYSA-N 478.549 3.622 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1cccc(CN3CCCCC3)c1)O2 38831927 DHWPPZZPYVNSRV-RUZDIDTESA-N 499.677 3.813 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)NCc2ccc(C)cc2)n1 41156326 AALLEWUCWSEWPN-INIZCTEOSA-N 453.033 3.718 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 44846362 OAJQBNPLSQGHMF-MRXNPFEDSA-N 450.988 3.768 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc(Cl)c(C(F)(F)F)c1 44946353 OUWXJPDRFQNPLY-UHFFFAOYSA-N 486.903 3.627 0 40 JHAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 49604883 LHOMYQFYTVMLFV-WSOYEBOPSA-N 464.477 3.814 0 40 JHAB biogenic O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1ccc(Cl)cc1F 57426754 JKPQPYSLYCVFTJ-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB C[C@H](N[C@@H](C)c1ccccc1Br)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 58135576 KEPLPZHCFYZPAW-QWRGUYRKSA-N 458.278 3.660 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)NC[C@H]4CCCO4)sc3c2)cc1 59489659 DHIHNEVRJNPQRA-MRXNPFEDSA-N 477.633 3.793 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64985993 WRDLPYLJHBVEIC-QHCPKHFHSA-N 480.542 3.685 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cc(F)ccc2Cl)c(=O)c1CCO 67301773 DRDYQFCNMRKUMX-UHFFFAOYSA-N 450.297 3.838 0 40 JHAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cc(Cl)ccc4C)CC3)=C2C(=O)OC)cc1 67689677 QBNZWHYDNDDBSU-DEOSSOPVSA-N 499.011 3.650 0 40 JHAB O=C(Nc1nc2c(s1)C(=O)CCC2)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 68837573 GEEBKNNNRJUJJQ-UHFFFAOYSA-N 473.601 3.723 0 40 JHAB CC[C@@H]1[C@@H](N2CCOCC2)Oc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 73371551 HLELSJUVHXKFBA-KXXXHFJOSA-N 457.523 3.650 0 40 JHAB Cc1ncc(CN[C@@H](CO)Cc2ccccc2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95473868 URUPQITWBKZLDH-OAQYLSRUSA-N 458.514 3.832 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 100178207 JXYUNDORNGMXEL-CPBHOCDRSA-N 477.564 3.708 0 40 JHAB O=C(COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O)Nc1ccccc1 205808599 CSQJMDVGHUDMFC-RCCKNPSSSA-N 479.558 3.753 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3cc(Br)ccc32)C1 222623190 HBXVBYWZDGGEOY-OAHLLOKOSA-N 497.386 3.587 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223106983 SKBYSMAUSCSJIQ-AZUAARDMSA-N 491.629 3.541 0 40 JHAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1CCCN1CCOCC1 223198179 XTGDNIRYLLLAST-XZOQPEGZSA-N 483.041 3.616 0 40 JHAB C[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223844211 YYKQFUYGHFQVHL-GOSISDBHSA-N 486.615 3.547 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 224581934 NVHHESSMYHCYTH-HXUWFJFHSA-N 463.372 3.780 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(Br)cc1 224653722 RDCRNILIUGLPNV-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224821038 PJFDFYUYIFCKGB-NRFANRHFSA-N 457.640 3.760 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cc(C)cc(C)c2)cc1 225241596 VNNXXKBAWIXCQD-JOCHJYFZSA-N 480.586 3.763 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225535584 GQPUPYCASPHJNN-FYYLOGMGSA-N 487.666 3.792 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225717034 PUDKDFFQGWZFCH-QHCPKHFHSA-N 487.666 3.873 0 40 JHAB CCS(=O)(=O)N(C)c1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)c1 225965639 WYMOFIQQUBFFKK-UHFFFAOYSA-N 493.585 3.936 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)no1 226088214 UWHCSCKKHZKWFP-IBGZPJMESA-N 468.579 3.823 0 40 JHAB CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@H](Cc2cccc3ncccc23)C1 257218056 DBRJNQILYGLNIQ-JOCHJYFZSA-N 467.573 3.643 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(Cl)cc1 408556950 LDLRSRQCFMTCEO-UHFFFAOYSA-N 459.955 3.564 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 408583922 KPQZBRJCNORJJH-HXUWFJFHSA-N 452.576 3.681 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 408598133 XFOPHSADRQRTMU-VIZOYTHASA-N 451.262 3.558 0 40 JHAB CCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1C 408609311 SNGLVPFONZFLJH-UHFFFAOYSA-N 458.321 3.540 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 408626192 USYGLDOXBDYENT-UHFFFAOYSA-N 472.394 3.926 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 408647444 SXYWTRDVAUKUTD-GFCCVEGCSA-N 470.831 3.902 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408652451 ONXOJBDAZPCCHZ-YOMUGFJLSA-N 466.921 3.786 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)cc3)CC2=O)cc1 408654029 GBDALWYORLQNBO-QFWMQHCXSA-N 488.540 3.890 0 40 JHAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)CCCC1=O)c1ccc(OC(=O)c2ccco2)cc1 408654882 QXPAUIQZLPPSDH-UHFFFAOYSA-N 494.887 3.931 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CCCC)N2C(=O)c3ccccc3C2=O)cc1 408657180 GPFZBYFRQJFCMX-JOCHJYFZSA-N 494.544 3.980 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c(C)c3)CC2=O)cc1 408659258 KJRQLIDQKUOMHZ-LEOXJPRUSA-N 488.540 3.808 0 40 JHAB CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 409068343 SELWDVHRFNULCZ-WEVVVXLNSA-N 454.083 3.816 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1Br 409129112 ITXMBIBWZAQFIL-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2)n1C 409137314 WZGKDGWAKCCUCK-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB Cc1ccc(C(=O)C2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)CC2)cc1 511854860 SULNPQFDVKSCNX-QFIPXVFZSA-N 458.562 3.845 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCc2c(C)nn(C)c2C)Cc2cc(F)c(F)cc21 643581461 SNLPONGYYCUPCK-UHFFFAOYSA-N 489.611 3.745 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c(OC)c1 821327 WADUEATYVXCMTM-UHFFFAOYSA-N 486.546 3.555 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 2173972 JRCULENENUHWNV-CNSVBDKNSA-N 452.963 3.840 0 40 JHAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NC(=O)[C@@H]1COc2ccccc2O1 2650002 OSUQFQWEHAILRA-QFIPXVFZSA-N 481.888 3.559 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)c1 2723484 RNFHOYATHNXSHZ-UHFFFAOYSA-N 456.524 3.562 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 3015441 KLGJDEVDLWAIDD-UHFFFAOYSA-N 461.518 3.652 0 40 JHAB COC(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1 3216177 VRYKONQDINGSFD-UHFFFAOYSA-N 472.950 3.882 0 40 JHAB CCC[C@H](CNC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)c1ccc(Cl)cc1Cl 3279290 DSRITNODDPNUBK-CQSZACIVSA-N 464.353 3.905 0 40 JHAB CO[C@H]1[C@H]([C@@]2(C)O[C@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2 4098265 NGGMYCMLYOUNGM-AFISTTPQSA-N 458.551 3.915 0 40 JHAB biogenic,in-vitro O=C(Cc1ccccc1)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 4123092 SHKBYBFDLMSLBF-UHFFFAOYSA-N 458.587 3.705 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCC2)c1 8591517 AOMKWEKPBZKKMM-JOCHJYFZSA-N 479.533 3.981 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C[C@H]1CCCO1)C(=O)CNC(=O)c1cccs1 8624716 NVBQCMRLPXTBOG-NFBKMPQASA-N 485.650 3.840 0 40 JHAB CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8686361 MDKTZKLMCLXHEG-UHFFFAOYSA-N 484.603 3.533 0 40 JHAB aggregator COc1ccc(NC(=O)C(C)(C)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 8713471 BFIGDVYBKKGMFX-UHFFFAOYSA-N 499.567 3.979 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(CC(N)=O)C(C)C)cc1 8876487 XSFPRKVWLCTXOB-VWLOTQADSA-N 458.562 3.722 0 40 JHAB COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(OC)c(OC)c3)c3ccccc32)c1 8919153 UMAPYVZHZCJAFQ-MHZLTWQESA-N 477.513 3.728 0 40 JHAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1nc(C)n(-c2ccc(F)cc2)n1 9054259 YDKSJUPNGKBUHA-UHFFFAOYSA-N 463.469 3.598 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(C)cc1 9238023 UXJQETXIYSETOF-NRSPTQNISA-N 469.969 3.938 0 40 JHAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 9345239 PMSYKQVORGNIOG-DEOSSOPVSA-N 495.620 3.686 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(F)cc3)C2)cc1 9392273 LEHFBWYQJIRHHK-QFIPXVFZSA-N 473.551 3.737 0 40 JHAB CCOC(=O)C1CCN(C(=O)COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc3c2)CC1 9439591 YVGRHCNIOLZYNS-UHFFFAOYSA-N 479.529 3.958 0 40 JHAB COc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1 9546776 MMMITUJGRXEMDB-UHFFFAOYSA-N 472.485 3.906 0 40 JHAB O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1ncc(Cl)c(Cl)c1Cl 9635161 VXUICHMCLIHPFT-GFCCVEGCSA-N 483.801 3.547 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)c1 9635961 UGTVNQKSEMPDBJ-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9664994 RXFSJMPRAVRQRB-UCLAIMLFSA-N 486.985 3.957 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3F)ccc2OC)cc1 9716650 RDWCZGBXEYLKBW-UHFFFAOYSA-N 460.483 3.661 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(CCCO)nn32)cc1OC 9833266 ZBQRSQVTJIZDOR-XMMPIXPASA-N 477.565 3.846 0 40 JHAB COC(=O)c1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1N1CCOCC1 9971574 DUYUDCQAGFXXGW-UHFFFAOYSA-N 468.362 3.743 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974061 YMZBBKANXGESEL-UHFFFAOYSA-N 466.563 3.603 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)ccc1Cl 11441358 QKUWBPDQRKPWPJ-MRXNPFEDSA-N 478.998 3.895 0 40 JHAB CCCN1C(=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(C(=O)OC)=C1C 12411068 HBBLGFONLNUTRB-KRWDZBQOSA-N 453.244 3.724 0 40 JHAB COc1cccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)c1 12437672 VVJRIOQWKCAGMZ-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 12552589 HHDPCSCSEOJYEN-AWEZNQCLSA-N 486.477 3.539 0 40 JHAB COc1ccc(-c2nc(CN3CCN(C(=O)[C@@H](C)NC(=O)OCc4ccccc4)CC3)cs2)cc1 12780473 MNSJLRVAEFIPOM-LJQANCHMSA-N 494.617 3.778 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 12873199 XYLYHLAGZONZHL-UHFFFAOYSA-N 461.971 3.900 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4Cl)s3)CC2)cc1 12880994 GLNRFKXDVHNVBB-UHFFFAOYSA-N 493.010 3.907 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3OC(F)F)ccc2Cl)C[C@H](C)O1 12887231 DGKAMUJBBPWAAT-STQMWFEESA-N 474.913 3.992 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCSc4ccc(F)cc43)c2)C[C@@H](C)O1 12988279 KWSFCWZCQACTEV-MDOVXXIYSA-N 464.584 3.591 0 40 JHAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 13010855 KVFHWAOYDZYRNT-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13064689 NTXPSZYGBYBMFU-QHCPKHFHSA-N 452.603 3.972 0 40 JHAB Cc1cc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1Br 13070720 DXZWNSLDUCWDBS-UHFFFAOYSA-N 483.384 3.616 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)cc1Cl 13072334 HRLKEVFGLXSSAK-IBGZPJMESA-N 473.378 3.787 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c2c[nH]c3ccccc23)cc1 13127617 CDUXCVWZQGXBOL-AREMUKBSSA-N 496.611 3.883 0 40 JHAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13127678 ZDOSWZSJMFEPGV-HNNXBMFYSA-N 475.640 3.784 0 40 JHAB CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)Nc3ccccc3C(=O)NC3CC3)c2)cc1 13148842 CHSOBSUVZDVCBE-UHFFFAOYSA-N 472.497 3.967 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)c1 13506932 IBFZIEIZCOAMMN-VWLOTQADSA-N 493.535 3.990 0 40 JHAB O=C(CN1CCC(Nc2nc(C(F)(F)F)cc(=O)[nH]2)CC1)NC(c1ccccc1)c1ccccc1 13564895 WRHHWEANBABKMY-UHFFFAOYSA-N 485.510 3.571 0 40 JHAB O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccccc2)C1=O)c1cccnc1 13628438 JSPZPOYLFKROBD-HSZRJFAPSA-N 452.436 3.602 0 40 JHAB O=C(CSc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)c1ccc2c(c1)OCO2 13654616 LUMFJUQBNGHTNM-UHFFFAOYSA-N 499.589 3.877 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)NCc3ccc(N4CCCC4=O)cc3)nc3ccccc32)cc1 14116424 SNIJZLOMSUPXIQ-UHFFFAOYSA-N 496.567 3.770 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1 14122102 PBMNOXGIUICMQL-NHCUHLMSSA-N 469.626 3.720 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 14862252 QJSWGBZFNBHWGF-UHFFFAOYSA-N 462.543 3.822 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1 15759697 ABZKAIMYNUAGJI-UHFFFAOYSA-N 484.599 3.739 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16045958 RKIJXWQZRRAMRU-UHFFFAOYSA-N 456.905 3.660 0 40 JHAB COc1ccc(C(=O)/N=c2\sn(-c3ccc(OC)cc3)nc2C(=O)Nc2ccccc2)cc1 16956930 HJONJBWZIDBYTE-LCUIJRPUSA-N 460.515 3.944 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1C 19973047 YEPIENPCDDYHTI-XMMPIXPASA-N 489.599 3.937 0 40 JHAB CCN(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(Br)cc1 20014642 JMODCXGTALIFCM-LJQANCHMSA-N 451.386 3.654 0 40 JHAB COc1ccccc1N1CCN([C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 20441531 RKEKVGQXQNBLGM-XMMPIXPASA-N 451.592 3.537 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccccc1 20490935 XKJPIAJZPBJARH-UHFFFAOYSA-N 490.585 3.783 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2cc(C)ccc2nc1C 22020146 UZYOZVOLWIHLJM-UHFFFAOYSA-N 496.633 3.971 0 40 JHAB Cc1cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)ccc1Br 22516025 TXOLNBUKRREWNH-MRXNPFEDSA-N 459.749 3.577 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2cccc(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22696903 UGPIUNLQMYGXEC-RUZDIDTESA-N 451.542 3.942 0 40 JHAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1 23012308 OKVQZDNIDCRCHG-UHFFFAOYSA-N 464.547 3.523 0 40 JHAB O=C1C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccc2ccccc2c1 25174535 KBJBVOHMOLKWKM-FQEVSTJZSA-N 458.547 3.524 0 40 JHAB O=C(CSCc1cccc(Br)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 26538842 QRWPLOWAWIJISA-UHFFFAOYSA-N 463.397 3.755 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(NC(=O)C3CC3)c2)c(C)c1 27978110 RHPPIUFDUQDFKU-NRFANRHFSA-N 455.580 3.752 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1 32869087 HNNWPGBSSXUEBG-UHFFFAOYSA-N 491.532 3.519 0 40 JHAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 32879882 SKWLHZPIGMYWCX-UHFFFAOYSA-N 452.942 3.896 0 40 JHAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 34798947 WAOCCCRWZFHBSG-IZZDOVSWSA-N 459.934 3.668 0 40 JHAB C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]12C(=O)N4C 37538575 XNXXZRQPTAQILV-CMOMLHMOSA-N 477.605 3.681 0 40 JHAB biogenic,in-vitro COc1cc(OC)cc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)c1 41077251 XXUNIFUNBSWOKO-UHFFFAOYSA-N 497.891 3.876 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)c(-n2nc3ccccc3n2)c1 41107750 ZKVXIKPWTWTJBG-UHFFFAOYSA-N 455.518 3.982 0 40 JHAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(F)c(F)c3)CC2)c1 49001728 HYSSZQLWLJEUGY-UHFFFAOYSA-N 493.557 3.798 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1ccc2c(c1)CCC2 57492029 DWDVPAVFLIZNOO-UHFFFAOYSA-N 451.935 3.995 0 40 JHAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)c1 57492691 PXSNHQMXIDYUPC-UHFFFAOYSA-N 453.951 3.801 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(F)cc(F)c4)c32)c(OC)c1OC 61719467 DWRQWCVLCQQORV-HNNXBMFYSA-N 458.417 3.954 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1cc(-c3ccccc3C)n[nH]1)n2CC(C)C 62625781 NSXYLDZOEBQCIN-UHFFFAOYSA-N 491.596 3.612 0 40 JHAB O=S(=O)(c1cccc(-c2nn(CN3CCN(c4ccccc4)CC3)c(=S)o2)c1)N1CCCCC1 62700639 UZKCXHPCJVXJBT-UHFFFAOYSA-N 499.662 3.827 0 40 JHAB Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)NC2=O)cc1C 64965758 FDLZVRTZPPYNQI-UHFFFAOYSA-N 453.608 3.701 0 40 JHAB CCN(C(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)c1cccc(C)c1 67208222 XKMANJSINXBYNL-UHFFFAOYSA-N 466.339 3.682 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(Br)c2)c1=O 67217965 UTLNDVAUMMKPHB-UHFFFAOYSA-N 486.347 3.624 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301326 WBHWKBTXTVBLAC-UHFFFAOYSA-N 473.451 3.614 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1)c1ccnc(Cl)c1 67896588 IWTKIALLNNVPIZ-NFBKMPQASA-N 469.900 3.587 0 40 JHAB biogenic,in-vitro COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1 138887749 VVMXZBNKQDKJQY-UHFFFAOYSA-N 497.729 3.790 0 40 JHAB CCN(CC)C(=S)S[Sn](Cl)(c1ccccc1)c1ccccc1 195763819 XMECGGXEYLGXCY-UHFFFAOYSA-L 456.652 3.842 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)Nc1ccccc1 205710238 AHNKPMJRYXBMBB-UDWIEESQSA-N 484.530 3.701 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222518918 YCDSRXXDPHNACB-QGZVFWFLSA-N 494.057 3.567 0 40 JHAB Cc1ccc(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1C 222570262 ONJYDFPQDHAAGV-UHFFFAOYSA-N 458.624 3.714 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1 222709301 OHKANSXIFWFPLM-MOHJPFBDSA-N 476.602 3.918 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)c(C)c1 222816716 OIYCXNWFNZNWOQ-UHFFFAOYSA-N 481.412 3.756 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2ccccc21 223025559 ZEZNNVKJKJVNSI-NRFANRHFSA-N 472.607 3.831 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223196561 VVCAKEMBGQTKFF-QFIPXVFZSA-N 491.629 3.622 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 223919213 PBVXPGOWPTWFDZ-UHFFFAOYSA-N 474.966 3.983 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)s1)c1ccccc1Cl 223942482 JRKUCZYNUVDPQA-UHFFFAOYSA-N 498.417 3.608 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1C 224028139 IWUCHPKYQQRTKK-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1C 224361118 URBROLHLLUKSQE-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1 224912216 UAKLLTBUFMZLJM-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1c(Cl)cccc1Cl 225358580 SOMCTWHTKZFKKV-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 225424905 ZPDYXMYROUUUPD-LIRRHRJNSA-N 454.976 3.779 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 225777334 XECJBBAUGRGJCC-UHFFFAOYSA-N 484.662 3.526 0 40 JHAB CCc1nc2cc(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc2n1C 225895147 APLSBSGQPVOCNJ-RUZDIDTESA-N 468.557 3.902 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 226403956 CACUQEVLHKMITF-OQACLTNYSA-N 496.563 3.819 0 40 JHAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4)CC3)C2)n1 257253718 JZZQAKDXFPGSLO-MHZLTWQESA-N 463.626 3.578 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC2(CC1)CO[C@@H](Cc1ccc(Cl)cc1)C2 257287816 PRQCFJDWHVLGBB-QFIPXVFZSA-N 455.986 3.826 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc2c(c1)OCO2 408623593 YEYUTMUHNJCWLG-UHFFFAOYSA-N 486.933 3.704 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)cc1 408664907 PTJNZTBYXMIHPL-ZHIIOGTKSA-N 474.513 3.582 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1F 408694034 HMATZMDYFUVYRP-UHFFFAOYSA-N 480.539 3.753 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCC(=O)O 409050932 DPRNGEOZGJKUAT-UNOMPAQXSA-N 461.467 3.803 0 40 JHAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)NCc1ccccc1 409151117 GIJALPJWWHWVHH-OAQYLSRUSA-N 491.975 3.705 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409389085 OPKCPYWNVQLORF-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc2[nH]c(-c3ccco3)nc2c1 511645591 GIHJFXMMFZSNTH-RUZDIDTESA-N 455.474 3.760 0 40 JHAB CC(C)CCN1CCOCCOc2ccc(C(=O)N[C@H](C)C(=O)O)cc2Cc2cccc(c2)C1 643580500 UZQMFNSMHFJBBG-HXUWFJFHSA-N 468.594 3.737 0 40 JHAB O=C(NC[C@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1)c1nnsc1C1CC1 2056226655 WWXREGNCEQPSOC-OAHLLOKOSA-N 470.624 3.616 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 652418 KJYDOFQEYSTFDN-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)cc1 891260 FESMXQNHWHILIL-FQEVSTJZSA-N 465.575 3.986 0 40 JHAB Cc1nn2c(C(=O)NCc3ccccc3)c(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2nc1=O 957737 JFUNHNPHKXZENE-UHFFFAOYSA-N 488.356 3.949 0 40 JHAB COc1cc([C@@H]2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 1640573 UOVKZFDKJDTNPN-FQEVSTJZSA-N 456.447 3.529 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc(OC)c1OC 2213283 NNJKQBFKJIDBGJ-UHFFFAOYSA-N 469.519 3.993 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 3229594 GUVBQROLYIKHQN-UHFFFAOYSA-N 456.502 3.739 0 40 JHAB CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccs1 3341539 DXSWFDGVGDXGNQ-SNVBAGLBSA-N 469.514 3.679 0 40 JHAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCc2ccccc21 3363130 LXKOXMCAMFMOMP-UHFFFAOYSA-N 457.577 3.684 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6134289 XNBQBGRHBVTAJO-GOSISDBHSA-N 489.985 3.621 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2CC)cc1 6878356 SVNKLQLNFDSFLN-UHFFFAOYSA-N 486.623 3.905 0 40 JHAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 8383897 RRCDSPLSKHVHLS-AWEZNQCLSA-N 464.301 3.949 0 40 JHAB COc1cc(OC)cc(C(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)c1 8384408 JGIRJUZYETUQAK-UHFFFAOYSA-N 470.499 3.820 0 40 JHAB COC[C@@H](C)n1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nc2ccccc2c1=O 8851005 BRNRDJIJZMCZLA-MRXNPFEDSA-N 451.548 3.706 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 8861523 HRNWJFXONNZUTI-GOSISDBHSA-N 485.635 3.772 0 40 JHAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3)s2)n1 8915209 JLIDUKSFSDBHDY-UHFFFAOYSA-N 470.001 3.710 0 40 JHAB CN(Cc1cccc(Cl)c1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 8987080 FNTDECDGXBSQQI-FQEVSTJZSA-N 464.747 3.528 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCOCC1 9097259 NTHFJEGQNQSAOL-UHFFFAOYSA-N 485.537 3.724 0 40 JHAB C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1nc2ccccc2[nH]1 9112383 DYXZDMFXXOLNPS-ZDUSSCGKSA-N 482.393 3.647 0 40 JHAB C[C@H]1c2cccn2CCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9245664 OMRCTCMCJFQAOJ-KRWDZBQOSA-N 467.547 3.667 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccccc3OC)scc12 9381664 YFDXIEACEUUTGV-UHFFFAOYSA-N 479.514 3.893 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)NC(=O)N[C@H]1C 9441231 WWHDNFWTLRDUFW-INIZCTEOSA-N 493.589 3.862 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)ccc1Cl 9460334 RMYIHPJBYGNAIV-UHFFFAOYSA-N 456.307 3.651 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4)nnc23)cc1 9544960 PJEZWWHJPRGFNI-UHFFFAOYSA-N 457.515 3.773 0 40 JHAB O=C(CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)N1CCNC1=O 9691897 AWMTVHYPVHAHCD-UHFFFAOYSA-N 462.556 3.758 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc(N2CCOCC2)cc1 9730961 XXTANNAVNYPURQ-UHFFFAOYSA-N 452.561 3.662 0 40 JHAB CC[C@H](c1nnc(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C 9745928 XPWRZKNGCSVWLD-FXAWDEMLSA-N 478.622 3.805 0 40 JHAB CN(C)CCN(Cc1ccccc1)C(=O)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 9763235 OXHSELAUQZOYDQ-QHCPKHFHSA-N 496.405 3.625 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2s1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 9965173 HZOVAHFDNJQMMA-CYBMUJFWSA-N 456.998 3.851 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 9985905 CWCVKDVGMOCTOV-HHHXNRCGSA-N 483.609 3.881 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 10059754 FXTIAHVGZHLMRF-UHFFFAOYSA-N 481.574 3.733 0 40 JHAB COc1ccccc1N(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 10110258 VOUOLUVUHFIBSB-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 10137586 MHYGRDCIGIJXKY-UHFFFAOYSA-N 467.448 3.766 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)ccc1C 10545305 SBSBIBIQTLRVPP-IBGZPJMESA-N 454.596 3.922 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@@H](C)C3)c12 11696085 ZHNQKLPNBVSMQD-VQIMIIECSA-N 452.580 3.638 0 40 JHAB CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2[C@H](C)CCC[C@H]2C)cc1 12417712 WFFGPQLYQCAKDY-QZTJIDSGSA-N 457.596 3.569 0 40 JHAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C 12629840 TYXIVFVQDWBUQR-CYBMUJFWSA-N 477.011 3.551 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3ccc(Br)cc3C)cc2C1=O 12812550 QKTYZNRIDUOXTL-UHFFFAOYSA-N 472.339 3.522 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 12921249 KSPZPZMSYWSQHY-SFTDATJTSA-N 479.650 3.781 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 12922463 KHBRJGLENKLOJM-UHFFFAOYSA-N 466.559 3.945 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)CC2)cc1 12924082 OJYWTZKOYHEVLE-UHFFFAOYSA-N 472.998 3.933 0 40 JHAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)C[C@@H](C)NC(=O)c2ccccc2)cc1 12989251 IUXOPOZLUUWEAJ-QYZOEREBSA-N 457.596 3.785 0 40 JHAB C[C@H]1CCCN(C(=O)CSc2nnc3n(CC(=O)N4[C@@H](C)CCC[C@H]4C)c4ccccc4n23)C1 13085767 IOSXTUYNLQGPEN-GBESFXJTSA-N 482.654 3.824 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502452 JVZHNJRHNIMABK-RUZDIDTESA-N 475.524 3.992 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)cc1 13507085 SUHYNOHEXIKATA-VWLOTQADSA-N 493.535 3.990 0 40 JHAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 13776237 BKRNNNGRVLWANT-WZYRSQIMSA-N 457.436 3.726 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)c2ccc(Br)cc2)CC1=O 13856589 KPCMWDWASOBGOV-ZDUSSCGKSA-N 466.715 3.890 0 40 JHAB O=C1CCSc2ccc(C(=O)N3CCN(Cc4ccc(Br)s4)CC3)cc2N1 14183871 QYTDNFSFGSQPBE-UHFFFAOYSA-N 466.426 3.903 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 14302635 HIYSWXHAZNPXJX-GOSISDBHSA-N 482.558 3.539 0 40 JHAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(S(=O)(=O)c2cccs2)CC1 14582728 PLKUKUJENMFXJZ-UHFFFAOYSA-N 480.662 3.931 0 40 JHAB Cc1ccc(C(=O)NC[C@H](c2ccccc2Cl)N(C)C)cc1S(=O)(=O)N1CCCCC1 14628873 XXTBDKHOQSKJGH-OAQYLSRUSA-N 464.031 3.856 0 40 JHAB Cc1ccc(-n2ccnc2SCC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)cc1C 16759368 QZJUKOVGZTXPRM-UHFFFAOYSA-N 484.647 3.811 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1 17155302 JAPZGOUPQRKKKR-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 19353465 WQLHFEOXPQGCEH-UHFFFAOYSA-N 487.310 3.602 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c(C)c1 19856361 PZCFSQYBTNKXQI-UHFFFAOYSA-N 452.532 3.544 0 40 JHAB CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005319 CIOYACOLCOZGNY-QFIPXVFZSA-N 468.575 3.795 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)ccc2s1 20016747 OHYWYXHXIRQTSA-OAHLLOKOSA-N 488.587 3.736 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1C 20018140 JKBUDDBREZCMOI-INIZCTEOSA-N 450.988 3.935 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)cc1 20020508 ACBWVTFUNWCDNS-UHFFFAOYSA-N 458.511 3.720 0 40 JHAB Cc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2cc1C 20081775 HKOJVUCPTCFHJX-DEOSSOPVSA-N 472.593 3.555 0 40 JHAB CN(C(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C1CCCCC1 20491368 PSEZJJKBAJDOEI-UHFFFAOYSA-N 455.624 3.598 0 40 JHAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2)c2ccccc23)cc1 20574205 RUTPJFWIQWCIKG-RUZDIDTESA-N 459.527 3.613 0 40 JHAB CCSc1nnc(NC(=O)CN2CCN(Cc3nc(-c4cccs4)cs3)CC2)s1 22631174 QWULFLQTRKSLKM-UHFFFAOYSA-N 466.683 3.591 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCC(=O)NC(C)(C)C)nnc12 23126243 MYGQTURCXBWGDY-UHFFFAOYSA-N 498.653 3.524 0 40 JHAB Cc1c(C(=O)N2CCN(C(=O)CC3CCCC3)CC2)cnn1-c1ccc(Br)cc1 29333867 QVWWQPVTFPQCEL-UHFFFAOYSA-N 459.388 3.808 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 30849609 HTEKKNZHQFRLBB-UHFFFAOYSA-N 452.561 3.973 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)NC[C@H](O)c3cccc(Cl)c3)c2)c1 31993012 QVVBUSQMZSTHTK-QFIPXVFZSA-N 470.909 3.779 0 40 JHAB COc1ccc(-c2noc(COC(=O)CCNS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)n2)cc1 32571950 UOOUHKCNUZJODD-UHFFFAOYSA-N 487.578 3.699 0 40 JHAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 32620604 JZADNDKXZXGOJN-ZDUSSCGKSA-N 473.938 3.967 0 40 JHAB Nc1nc(COC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)nc(Nc2ccc(Cl)cc2)n1 32854402 WBBCKTPFULDIFX-HNNXBMFYSA-N 484.919 3.586 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(N(C)C)nc2)c1 32889607 JNEBLAJLXWLIRY-UHFFFAOYSA-N 460.943 3.863 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2nnc3n2CCCCC3)ccc1Cl 32894171 BQBDRIHCQLRPPO-UHFFFAOYSA-N 473.986 3.828 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)cc1 32899759 KEGAEAHPSNRDEX-BWKNWUBXSA-N 453.514 3.745 0 40 JHAB Cc1sc(-c2ccco2)nc1C(=O)Nc1ncc(Cc2ccc(S(N)(=O)=O)cc2)s1 32933141 ZLUXGQHLLLPNMO-UHFFFAOYSA-N 460.562 3.659 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)c(C)c1 33312068 HUKHUVIRWRVHFA-UHFFFAOYSA-N 453.612 3.628 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325568 HJQZEHUWKLTEBJ-FQEVSTJZSA-N 462.575 3.672 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1 33326443 TYGATPAFZBCGQE-FQEVSTJZSA-N 465.618 3.867 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccccc1C 33636610 YGQHFEYCQRYPEP-INIZCTEOSA-N 481.578 3.615 0 40 JHAB CCCCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)/C=C(/C)C(=O)O)cc2)cc1 37019041 SYJNMPYNKITCJK-PEZBUJJGSA-N 454.479 3.630 0 40 JHAB COc1cc(OC)c([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1OC 40486287 QNPDYVJACZUKDA-FQEVSTJZSA-N 455.902 3.885 0 40 JHAB CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccccc1 44792178 NEKFTCJQRKQRMQ-UHFFFAOYSA-N 493.629 3.802 0 40 JHAB CN(C)CCN(Cc1ccccc1F)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 48342409 JCBGCSRUGPSCPE-UHFFFAOYSA-N 455.555 3.831 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2CCN(c3ccccc3O)CC2)c2c[nH]c3ccccc23)cc1 57270687 KYFBEBFWBCHKIL-DEOSSOPVSA-N 484.600 3.952 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57316723 QBWXCBZASCTNLT-UHFFFAOYSA-N 491.894 3.751 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)NCCNC(=O)c1ccccc1Cl 62575339 UBWKECAEZDYMKP-GASCZTMLSA-N 484.043 3.513 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n3nc(-c4ccc(C)cc4)nc3c3ccccc32)cc1OC 64977855 VOJKGFZLMQDROG-UHFFFAOYSA-N 454.486 3.920 0 40 JHAB Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c(C)c1 67197262 CASPISUHQCVXLJ-UHFFFAOYSA-N 452.312 3.576 0 40 JHAB C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 67898946 VMALNFUDFJHSTM-JWPGLAJUSA-N 493.648 3.721 0 40 JHAB biogenic,in-vitro COc1cc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)cc(OC)c1 71327283 CIIKSXUJGCTFQB-UHFFFAOYSA-N 488.342 3.566 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1ccccc1F)C(C)C 72191539 WCERUGGTYBCKPT-FQEVSTJZSA-N 499.568 3.993 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)COc3ccccc3F)c2)cc1 89453595 VYGAWEDBALQURX-UHFFFAOYSA-N 460.483 3.661 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1cccs1 98086659 DUBSTNOFSRTWGP-VLOXRPPESA-N 476.579 3.632 0 40 JHAB Cc1ccc(NC(=O)NC(=O)Cn2cnc3c(cnn3-c3cccc(C(F)(F)F)c3)c2=O)c(C)c1 105697421 VSFUWHQSHKKJQP-UHFFFAOYSA-N 484.438 3.566 0 40 JHAB CCOC[C@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218222443 PZVZUQFLDOZBMM-JENIJYKNSA-N 454.411 3.698 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 222719680 CQCCICUMKRULFI-UHFFFAOYSA-N 494.569 3.561 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 222813239 SYROKOQHWSBVKS-ZDUSSCGKSA-N 469.763 3.653 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223133621 SSJUWXUCBCSJLN-JOCHJYFZSA-N 487.666 3.875 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 223564108 LVPBCAVKAOMYKS-QHCPKHFHSA-N 470.591 3.978 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223881605 QXKCAYCHYPYGEI-IBGZPJMESA-N 499.608 3.543 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 224119439 XUCNLNXCNJEUDB-UHFFFAOYSA-N 499.680 3.834 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 225085074 CYLOHSXMHHNZDG-SJLPKXTDSA-N 450.988 3.768 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225173440 PLDASCNYFWHEQD-XMMPIXPASA-N 487.666 3.711 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225511092 GJVILYUKQAWJRD-NRFANRHFSA-N 487.666 3.826 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCc1cccc(C)c1 225635377 IFHBUZXTRBOFQT-UHFFFAOYSA-N 458.624 3.860 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225696765 PHNCFPVXUBBUIJ-QFIPXVFZSA-N 487.666 3.526 0 40 JHAB COc1cccc(OC)c1CCC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21 225993250 NAEAVXSCVBMJAM-RUZDIDTESA-N 460.530 3.747 0 40 JHAB COc1cccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 226073629 VKGAQEUEDQLFNT-UHFFFAOYSA-N 467.385 3.521 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)nnc12 245228066 AYCGIOKWGNIZHJ-YQVWRLOYSA-N 498.653 3.977 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500492 QZHAPWWYUMDJSK-FUPPJEDESA-N 466.586 3.547 0 40 JHAB COc1ccc([C@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CCN2C(C)=O)cc1 257306383 SUCDZONZOWCPSN-AREMUKBSSA-N 457.574 3.806 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408648540 ZCQMRCVWXYOWNU-UHFFFAOYSA-N 460.335 3.738 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)cc1 409055081 CFQQCOQNJBRXRG-UHFFFAOYSA-N 467.595 3.649 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(Cl)c1 409140407 RRFZDWOYSVAWAB-GFCCVEGCSA-N 451.704 3.637 0 40 JHAB O=C(O)CCCOc1ccc(S(=O)(=O)Nc2ccc(-n3cccn3)c(F)c2)cc1Cl 509546051 XGKWWVUYWVEURB-UHFFFAOYSA-N 453.879 3.709 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(C(=O)Nc3ccc(F)cc3)cc1)CC(=O)N2 524733314 HJOVVJJXZJWACE-SFHVURJKSA-N 482.479 3.713 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCCn3ccnc3C(C)C)ccc21 643583686 HMHDHLXNXAZGJG-UHFFFAOYSA-N 483.657 3.860 0 40 JHAB 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)COc1cccc(C(F)(F)F)c1 1529045334 WWSWYXNVCBLWNZ-AOZVTYIMSA-N 458.473 3.560 0 40 JHAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 633801 BIHMSDMXTQMUEF-UHFFFAOYSA-N 472.014 3.971 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)CC1 656556 LHBVVKJLQRSPEL-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 785490 VFROMJHFLRQZEX-UHFFFAOYSA-N 478.998 3.645 0 40 JHAB CCOC(=O)C1=NN(C(=O)CCCc2ccccc2)[C@](O)(c2ccc(Br)cc2)C1 854832 OPHGXKKBWNRWSH-JOCHJYFZSA-N 459.340 3.769 0 40 JHAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)NCCc1ccccc1 870680 FKHDTIDVQWEEOL-QFIPXVFZSA-N 487.581 3.667 0 40 JHAB O=C(COC(=O)[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1 896118 OALABGSSVGINON-BJKOFHAPSA-N 459.498 3.852 0 40 JHAB COc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(NC(C)=O)cc3)c3nc4ccccc4nc32)cc1 3328339 MCLFRFCQPHBKPX-UHFFFAOYSA-N 487.541 3.956 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 3380535 MRIHTJWZPCWRFI-CVEARBPZSA-N 487.622 3.956 0 40 JHAB O=C(/C=C/c1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1 3614967 LPLHJOLENPMRAE-WEVVVXLNSA-N 450.491 3.658 0 40 JHAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n3n2)cc1 3649070 CZYKMANXYTVATR-QNGOZBTKSA-N 451.548 3.952 0 40 JHAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N1CCc2ccccc21 6093635 FTAKMQADEGZRHR-HNNXBMFYSA-N 456.545 3.684 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 6142518 UHSBKUPXEBIWJA-HZMXHHBJSA-N 488.628 3.831 0 40 JHAB biogenic O=C(Nc1nc2ccccc2[nH]1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 6150500 NDWREZXGLXBINM-UHFFFAOYSA-N 495.992 3.980 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 6507127 OWJZCJOLZDPJTC-QHCPKHFHSA-N 474.521 3.668 0 40 JHAB O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)Nc1cccc(Cl)c1 8593674 WJDHOPUTAIXHOL-UHFFFAOYSA-N 487.903 3.554 0 40 JHAB aggregator O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(Br)cc1 8923227 TYZOICQAIXRHJL-ACLGETGGSA-N 453.336 3.812 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1 9120452 GIXSLCJGKGLCPB-QGZVFWFLSA-N 493.537 3.637 0 40 JHAB COc1ccc([C@@H]2C[C@H](c3ccc(OC)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9344890 GVTLANPTDJRFMC-GSPCLOLRSA-N 485.544 3.897 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 9376749 ZJALDLVTBQXWIN-DEOSSOPVSA-N 472.607 3.782 0 40 JHAB O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)Nc1ccc2c(c1)OCCO2 9414891 KSPGVOPKCSCVNN-UHFFFAOYSA-N 453.911 3.947 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc21 9519563 PSDWQXFMAADWSY-UHFFFAOYSA-N 469.607 3.847 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cccc(Cl)c2)c2ccccc21 9519569 BWSVHVUKMLUKJL-UHFFFAOYSA-N 461.971 3.576 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)Cc2ccco2)cc1 9639066 DTWUMRNQRCPDLI-UHFFFAOYSA-N 467.547 3.544 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1cccc(Cl)c1 9663714 OHACWLKMLONLJZ-UHFFFAOYSA-N 470.934 3.887 0 40 JHAB COc1ccc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1 9831315 KASLNFXFPZUPHN-UHFFFAOYSA-N 471.492 3.812 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2nc3ccccc3n2C)c1 9877603 FVWLSCDUSXFHQY-UHFFFAOYSA-N 482.993 3.977 0 40 JHAB CCOc1ccc(NC(SCC(=O)Nc2ccc(CC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973808 GVJXCZGWNKUJRK-UHFFFAOYSA-N 496.589 3.694 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)N1CCN(c2ccc(O)cc2)CC1 10036030 VCFGYXPMHBCRRS-UHFFFAOYSA-N 499.040 3.667 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 11366515 BBFBEMVPMSIKRJ-LJQANCHMSA-N 458.536 3.529 0 40 JHAB O=C(CNC(=O)c1ccccc1Br)Nc1ccc(N2CCCC2=O)c(Cl)c1 11417703 XXJKLGUFBGIAKZ-UHFFFAOYSA-N 450.720 3.598 0 40 JHAB O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1ccc2ccccc2c1 11666008 BEURIEYSKBYFBD-UHFFFAOYSA-N 477.572 3.736 0 40 JHAB CCCn1c(CNc2ccc3c(c2)OC(F)(F)O3)nc2cc(S(=O)(=O)N(C)C)ccc21 12525164 KIRYDEYXBADGBV-UHFFFAOYSA-N 452.483 3.630 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCCO4)ccc2C)cc1 12526058 RZTPZYINDWBGID-UHFFFAOYSA-N 468.531 3.506 0 40 JHAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CN(C)Cc2ccccc2N2CCCCC2)C1=O 12557467 XJSHOHFAGFBPTP-AREMUKBSSA-N 450.583 3.932 0 40 JHAB COc1ccccc1NC(=O)C(=O)N(c1cccnc1)[C@H](C(=O)NC(C)(C)C)c1ccccc1 12641923 RBSDCPTYLMRWBB-QFIPXVFZSA-N 460.534 3.718 0 40 JHAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2sc(-c3ccccc3)nc2C)CC1 12769222 JBXVZMDJNIIPCK-FQEVSTJZSA-N 453.539 3.930 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12783214 SKCMIRDDCQSGTA-OAHLLOKOSA-N 454.342 3.755 0 40 JHAB CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N(C)C)cc1 12789816 QXJOCBXWOAPPJF-RUZDIDTESA-N 471.667 3.686 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccccc4)n3)CC2)c(C)c1 12812477 QUDZDGAOIUJFMR-UHFFFAOYSA-N 455.605 3.882 0 40 JHAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)N1CCN(Cc2ccccc2)C1=O 12813660 LFYKLWXQASULQQ-DEOSSOPVSA-N 485.540 3.555 0 40 JHAB COc1ccc([C@@H](CNC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)N2CCCC2)cc1 12872301 BHIAPXVDXMYEAZ-HSZRJFAPSA-N 466.582 3.598 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13074569 PWIKVWUICIDXFD-SIKLNZKXSA-N 495.601 3.510 0 40 JHAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)NC(=O)NC3CCCCC3)c2n1 13148806 VZOSQYNMRZNPCJ-UHFFFAOYSA-N 468.337 3.931 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508899 LVNWZBKXLORDEH-HHHXNRCGSA-N 485.588 3.894 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 13896506 OVUXZRDECMWWPS-UHFFFAOYSA-N 478.739 3.658 0 40 JHAB COc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1S(N)(=O)=O 14120910 JBGJBTCROTZEHZ-UHFFFAOYSA-N 465.940 3.562 0 40 JHAB Cc1c(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)sc2nc3n(c(=O)c12)CCCCC3 14245747 QFFNESQSTRQZTC-LJQANCHMSA-N 451.548 3.670 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1 14269212 BCAWOTLHUXHBCZ-UHFFFAOYSA-N 466.592 3.755 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14311966 ZPYYMSWWURXYFH-UHFFFAOYSA-N 481.574 3.539 0 40 JHAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1ccccc1 15221836 KYWOAWSUVOJYRX-OAHLLOKOSA-N 450.944 3.699 0 40 JHAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 15972791 MZAONZCUZAGVBI-TUAOVVRQSA-N 490.563 3.952 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2cc(C)ccc2OC)cc1 16639002 AXYWUEATYSNKCE-UHFFFAOYSA-N 462.568 3.610 0 40 JHAB c1ccc(CCn2nnnc2[C@@H](c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19371472 YVSYLHWDHCXCTK-RUZDIDTESA-N 488.617 3.613 0 40 JHAB O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 19868660 GPUGFLROOJBSPM-UHFFFAOYSA-N 459.370 3.991 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1C 20008851 MUDFJSRXGXJESY-HXUWFJFHSA-N 460.502 3.810 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010360 WELLDOJTHNSBIE-UHFFFAOYSA-N 468.575 3.520 0 40 JHAB COc1ccc(CN2CCN([C@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC2)c(OC)c1OC 20724810 CHFYTPVTZJASBP-NRFANRHFSA-N 473.957 3.791 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613652 LATPLAZUNZXNBY-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB Cc1cc(C)cc(-n2ccnc2SCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1 24840305 IMAUWZRYFIRZNN-QHCPKHFHSA-N 468.598 3.910 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1 25575531 ZFXSOWYCNDBZGW-JOCHJYFZSA-N 486.041 3.819 0 40 JHAB COc1cc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)ccc1OCc1cscn1 30850955 YMCHDKBNDGVIGV-UHFFFAOYSA-N 465.453 3.859 0 40 JHAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)CC1 30853528 OGEBJKUQAWZLCW-UHFFFAOYSA-N 490.497 3.773 0 40 JHAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 32740501 BHAACRLAYPMLES-MRXNPFEDSA-N 488.635 3.721 0 40 JHAB CCN(C(=O)[C@@H](C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)c1ccccc1 32910742 ZPVHGBXWBYWREC-UZLBHIALSA-N 466.987 3.628 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(OC)cc4OC)c3N)c(C)o2)cc1 33291816 ATXUMVQIEGFYEO-UHFFFAOYSA-N 478.509 3.540 0 40 JHAB COc1cccc(CNC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)c1 35425287 PMCJNWYJFZDPCH-UHFFFAOYSA-N 483.528 3.778 0 40 JHAB CCOC(=O)CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1C 36644169 BJXDTSSLUPOLQF-UHFFFAOYSA-N 466.563 3.633 0 40 JHAB CCOC(=O)[C@H]1CCc2sc(NC(=O)Cc3csc(NC(=O)Cc4ccccc4)n3)nc21 38575675 SELJJXQWTYWTRA-HNNXBMFYSA-N 470.576 3.555 0 40 JHAB CCN(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(Br)cc1 39986019 QPRSKDCFZLEASK-UHFFFAOYSA-N 491.791 3.769 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 44791346 KKDXDCWRFKXSCD-UHFFFAOYSA-N 466.184 3.838 0 40 JHAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)o2)cc1 48324032 CCPYQYNKGCODPL-AZUAARDMSA-N 452.580 3.828 0 40 JHAB COCCCNC(=O)[C@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 48990803 CAGHRNVSPSHUEP-HNNXBMFYSA-N 465.417 3.759 0 40 JHAB COC[C@H](C)n1c(COc2ccccc2F)nn(CN2CCN(c3ccc(O)cc3)CC2)c1=S 62674481 FFELENBEXPQXMG-SFHVURJKSA-N 487.601 3.825 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)c(N(Cc2ccccc2C)C(C)=O)nc2ccccc21 64791295 WYZHJLOZTCVMJI-UHFFFAOYSA-N 470.529 3.905 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@H](c2ccc(OC)c(OC)c2)CC3=O)cc1 64959179 DUYZUYHRDAAJLO-KRWDZBQOSA-N 490.512 3.734 0 40 JHAB Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n(-c3ccccc3)c(=O)c2[nH]1 67236846 LBEQEYMAXGDPRJ-UHFFFAOYSA-N 477.565 3.602 0 40 JHAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCOc3ccccc3OC)c3ccccc32)cc1OC 68713350 FKLYQUQIXWMJRJ-HHHXNRCGSA-N 477.513 3.599 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2CC(C)C)sc1C 72191657 WMKFNPJGEUKCMS-UHFFFAOYSA-N 476.603 3.807 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)NC(c1ccccc1)c1ccccc1 89827639 JALCCMVEFXRRQU-QHCPKHFHSA-N 452.514 3.537 0 40 JHAB CCc1ccc(CNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 97943710 SUBLHKIRDOGFNB-VWLOTQADSA-N 487.604 3.589 0 40 JHAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5ccc(C)c(F)c5)CC4)c3CO2)cc1 97943815 APAPUVPUEARPFJ-QHCPKHFHSA-N 477.540 3.796 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)c1 100399102 CACUQEVLHKMITF-CWAOUGEZSA-N 496.563 3.819 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)C2CCCCC2)cc1Cl 107953784 GZKVSOBPTNKLRT-UHFFFAOYSA-N 481.014 3.997 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 138807886 YWVWBXYRUVVJKV-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(NCCc3ccccc3)c(C(=O)O)c2)cc1 217619777 AKXHUMCWJVFJOJ-UHFFFAOYSA-N 454.548 3.569 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3cccc4ccccc34)CC2)cc1 223548155 QFDUUZMSFNSDFU-UHFFFAOYSA-N 466.603 3.885 0 40 JHAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C 224090882 WWTYRNGSRQEHKT-QFIPXVFZSA-N 499.677 3.588 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224103697 NPYMTYZISGHZDA-FQEVSTJZSA-N 475.589 3.581 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224135627 DZFZGDDQEPUSFT-QFIPXVFZSA-N 487.666 3.731 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCc1ccc(Cl)cc1)CN2S(=O)(=O)c1ccccc1 224494566 MRWJCUPJBVSUGG-HSZRJFAPSA-N 470.978 3.964 0 40 JHAB COc1ccc(Cl)cc1N(CCCC(=O)NCCc1ccc(Cl)cc1)S(C)(=O)=O 224759502 SVPIBNYJHWGJFZ-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1 225079233 UDMJALZCLSCWKE-UHFFFAOYSA-N 473.403 3.859 0 40 JHAB O=C(c1ccccc1F)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225474857 SROFGACNBWTPKS-UHFFFAOYSA-N 451.567 3.964 0 40 JHAB biogenic,in-vitro O=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(c2cccc(Cl)c2)CC1 225730316 LABLYTXAXDAZFY-UHFFFAOYSA-N 460.759 3.766 0 40 JHAB O=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)[C@@H](c2ccc(F)cc2)CN1 257310102 UDRPZVAGNKMIQV-JOCHJYFZSA-N 459.525 3.885 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 408589203 DZKFLWLHRUQOKZ-LZYBPNLTSA-N 465.289 3.948 0 40 JHAB COC[C@H](C)NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 408619429 HVBLWCOWTPZVOS-HNNXBMFYSA-N 459.395 3.644 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)cc1 408667356 SRLCRNWRWSBAIU-ZHIIOGTKSA-N 474.513 3.582 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)c(C)c2)cc1 408674882 LLEVOMSZLASSDL-UHFFFAOYSA-N 498.557 3.983 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704039 IUKHUKJTJIMGCI-UHFFFAOYSA-N 484.530 3.571 0 40 JHAB COC(=O)COc1cc(Br)c(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC 409078712 HYOLSVMHKZTOOQ-SXGWCWSVSA-N 497.411 3.742 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409361724 REECXRANCXSACA-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCN(C)CC3)CC2)C1=O 643554473 KDXXBNXLROBSJH-UHFFFAOYSA-N 455.643 3.591 0 40 JHAB CCn1cc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c(C)n1 643561422 KSSCHWQPLPOPJJ-AREMUKBSSA-N 452.599 3.698 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cccc(C)c1)CC2 643581693 RGLLIYAOCDSLND-UPVQGACJSA-N 457.659 3.815 0 40 JHAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccncc1)Nc1ccc(F)cc1 1443247 FWYRMJWZDLQJQU-OAQYLSRUSA-N 466.513 3.933 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(Br)cc2)sc1C(=O)Nc1nccs1 2279041 QTVVKNYNWMXYCI-UHFFFAOYSA-N 470.399 3.927 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Cl)s1 3302473 XINPQIDPCFRCAP-INIZCTEOSA-N 450.365 3.784 0 40 JHAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N[C@H]1CCCc2ccccc21 3599311 UOQWHYJYSXSJSE-CUBQBAPOSA-N 453.542 3.870 0 40 JHAB CSCC[C@H](NC(=O)C1CCC(C)CC1)C(=O)NCCCN1CCN(c2ccccc2F)CC1 4762585 WLNCBVQNMILBKN-BBHUYCHWSA-N 492.705 3.518 0 40 JHAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC 6078339 FEBKRAWRXVBERH-UHFFFAOYSA-N 496.633 3.864 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(C)cc1 6545299 QVBYZHYDLHKJPR-FNGUVFISSA-N 452.963 3.760 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 8677101 JXHVHTWLKOGNAN-PBTUJPDXSA-N 497.661 3.861 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3n2C)c1 8724986 NXVPEZBNRASOTI-UHFFFAOYSA-N 467.016 3.988 0 40 JHAB O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 8897790 WBGUTGZHGCSXDV-UHFFFAOYSA-N 480.615 3.603 0 40 JHAB CN(NS(=O)(=O)c1ccc(Br)cc1)c1nc2ccccc2nc1C(F)(F)F 8925819 IMVXKVRPCDAHSN-UHFFFAOYSA-N 461.263 3.741 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 9088592 BGRKLGMDUCNERY-UHFFFAOYSA-N 453.905 3.588 0 40 JHAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccc(Cl)cc1 9123915 TUSIZAYFGRZUIH-WNCULLNHSA-N 486.959 3.861 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n[nH]2)c1 9124324 KBPKOOJFWCCQSF-INIZCTEOSA-N 454.552 3.906 0 40 JHAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cc(C(C)(C)C)ccc1OC 9127352 CPQFIXMZSTXXHT-UHFFFAOYSA-N 462.616 3.725 0 40 JHAB O=C(COC(=O)c1ccc(Br)o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9283492 YDYXKJYHWLELMJ-UHFFFAOYSA-N 477.233 3.693 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)c2C)cc1 9336560 KHJOAOILAAWRLK-HHHXNRCGSA-N 471.561 3.692 0 40 JHAB Cc1ccccc1CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9365995 HKFJFOJPBXVAKR-UHFFFAOYSA-N 486.619 3.628 0 40 JHAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc(C(C)C)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC 9410515 DQRQPRCSBVSCTF-YRCDICCDSA-N 478.545 3.761 0 40 JHAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9463775 WGITWTAOIJJYLY-INIZCTEOSA-N 479.920 3.893 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCn3c(=O)[nH]c4ccccc43)o2)c1 9487302 BJYDUPJFGDQEIN-UHFFFAOYSA-N 487.607 3.593 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1 9581832 XTWWCZXIKVHEDN-UHFFFAOYSA-N 481.549 3.992 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 9592614 ZNBIJIKVQNRHMH-UHFFFAOYSA-N 472.574 3.928 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)sc(C)c1CC 9593466 YAGFWYJJJWZALR-QHCPKHFHSA-N 457.552 3.591 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(-c3nc4ccccc4s3)s2)NC(=O)N[C@H]1C 9639830 JDSFUUGSYCSDSH-NSHDSACASA-N 457.533 3.700 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9704107 DPYACDVTKCCGJC-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB CCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccc(C(F)(F)F)cc21 9715240 BFDIGSDVOYLGBU-UHFFFAOYSA-N 472.514 3.843 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 9715867 JQKXENAMQDYILM-FQEVSTJZSA-N 474.579 3.680 0 40 JHAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccc(F)c(Cl)c4)c(C)n3n2)cc1 9808966 LINJPUZGLQCMRJ-UHFFFAOYSA-N 487.944 3.865 0 40 JHAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCN(c2nc3ccccc3s2)CC1 10187210 HJMWYCGDZPRBKA-HNNXBMFYSA-N 497.067 3.513 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(CCC(C)C)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 10218749 IMTIYFVIIQBDBB-VWLOTQADSA-N 453.539 3.811 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3Br)o2)C2CC2)cc1 10627807 LSSCBVVPCFBYBX-UHFFFAOYSA-N 464.341 3.861 0 40 JHAB COc1cc(CNC(=O)CSc2nnnn2-c2cccc(C)c2)ccc1OCc1ccccc1 11618307 PQSQBPMPDDOBTJ-UHFFFAOYSA-N 475.574 3.967 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccccc4C)nc32)c1 11695396 YCWTXRXRVJVORJ-UHFFFAOYSA-N 469.505 3.650 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(Nc2ccccc2F)s1 12311290 GVJQXXFEEZUBCK-UHFFFAOYSA-N 481.600 3.710 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCc1ccc(O)cc1 12409410 LZWRHSCNRVWCMQ-QFIPXVFZSA-N 462.575 3.906 0 40 JHAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C 12539150 VQYQGDGOUUAFBZ-MRXNPFEDSA-N 495.553 3.729 0 40 JHAB COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)NC2CCCCC2)C(=O)C(C)(C)O3)c1 12875423 IAZXSHMGGNRLDF-UHFFFAOYSA-N 465.550 3.900 0 40 JHAB Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc2c1 12887786 MFXFENQPPQHVFP-UHFFFAOYSA-N 488.407 3.761 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12895348 AHXIUWDEMVAIKS-IIBYNOLFSA-N 487.585 3.647 0 40 JHAB COc1ccc2cc(CNc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c(Cl)nc2c1 12916833 CPCUFZAKFXSHRH-UHFFFAOYSA-N 465.934 3.669 0 40 JHAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13127675 ZDOSWZSJMFEPGV-OAHLLOKOSA-N 475.640 3.784 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495833 RICNOQBXRSZFNP-DEOSSOPVSA-N 488.592 3.582 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498679 QKUZLAOKIGLECE-QPPBQGQZSA-N 492.580 3.543 0 40 JHAB Cc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccco2)C(C)C)c(C)c1 13502812 CTCXCUITKQTYPS-RUZDIDTESA-N 497.617 3.549 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)cc1OC 13567525 ZPWPVWOJSWAZLW-HNNXBMFYSA-N 455.511 3.703 0 40 JHAB CCNC(=O)c1cc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)ccc1OC 13680428 MSRZJGQPGFVIPK-UHFFFAOYSA-N 477.435 3.963 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714978 QAEKQVHUPYEMPF-OAQYLSRUSA-N 464.031 3.850 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1 14248421 PDGZYRGYWGTOJT-UHFFFAOYSA-N 459.637 3.955 0 40 JHAB COc1cccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1 15183802 OHMDYUIOCFWQTP-UHFFFAOYSA-N 475.574 4.000 0 40 JHAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 16845559 JDFPOQZNMZBBHB-UHFFFAOYSA-N 457.577 3.520 0 40 JHAB Cc1ccc(/C=C/C(=O)NC(=S)N(C)c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 18191342 UELGIMCLRSNGIF-KPKJPENVSA-N 472.617 3.803 0 40 JHAB COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007115 VGJVKPXNPSDPCA-FQEVSTJZSA-N 454.548 3.541 0 40 JHAB C[C@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O)c1cccc(Br)c1 20014249 UVESXTCDVOMFCU-ZDUSSCGKSA-N 459.793 3.742 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cccc(Br)c2)cc1C 20015160 FQZJPDPHDDGZQM-HNNXBMFYSA-N 469.401 3.654 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)cc1Cl 20020972 QPKOOCMIGFIVKA-UHFFFAOYSA-N 478.929 3.984 0 40 JHAB COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 20109192 UUDSMUJUZCISBE-UHFFFAOYSA-N 478.593 3.910 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)nc2s1 21016724 QCAFXYUQEOJJCV-UHFFFAOYSA-N 499.346 3.831 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccs1 21308071 RABXZUIGHUKPSX-GOSISDBHSA-N 451.504 3.935 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)NCCCc1nc2ccccc2[nH]1 21528366 ZHIWRSPBZLVEEV-FQEVSTJZSA-N 457.372 3.829 0 40 JHAB COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1nnnn1-c1ccc(C)cc1 22108265 ANIUWBWOPAICPR-UHFFFAOYSA-N 459.506 3.546 0 40 JHAB CCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2cc1Cl 22287057 ADUGRLZLIXFFFS-UHFFFAOYSA-N 464.946 3.654 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1 22511244 KSBBUHXYWSUHHI-UHFFFAOYSA-N 452.580 3.594 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)c1 24780790 XHMSEVHJONCAFL-GOSISDBHSA-N 483.999 3.518 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)ccc1Cl 26115286 SCCPOEHPXMQZAF-UHFFFAOYSA-N 468.984 3.885 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N1CCN(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)CC1 29115415 STEILYVHTLWFOH-FQEVSTJZSA-N 491.661 3.852 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1C 32640061 LJCZMDQJSHUINN-CTNGQTDRSA-N 457.621 3.579 0 40 JHAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2cccc(C(C)=O)c2)CC1 33170197 LZCZRDZCIVKJEJ-UHFFFAOYSA-N 477.590 3.745 0 40 JHAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4cc(F)ccc4C)c3N)c(C)o2)c1OC 33291837 GUCIQVLLPYZGKO-UHFFFAOYSA-N 466.473 3.589 0 40 JHAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cc(Cl)c(OC)cc4OC)c3)n2)cc1 33293161 FQVHDNJNIRQBMX-UHFFFAOYSA-N 496.907 3.883 0 40 JHAB COc1ccc(CNC(=O)c2nnsc2NC(=O)N2CCC(Cc3ccccc3)CC2)cc1 33428941 FKEFGGCPLBPMQQ-UHFFFAOYSA-N 465.579 3.963 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4ccccc4F)c3)C2=O)o1 33632863 UVMYULTYTHDAQX-NDENLUEZSA-N 450.422 3.877 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33652779 LHGNHJRTTWLBOJ-OAHLLOKOSA-N 467.551 3.526 0 40 JHAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN(CC(=O)N2CCCC2)CC1 35326110 YCJNYCDFIYPCNL-UHFFFAOYSA-N 462.569 3.673 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1F 35353023 YCWLWCGTCHDCTB-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB O=C(NCCCN1CCOCC1)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 36610889 GXIYCSSHJFFWRU-UHFFFAOYSA-N 493.917 3.619 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCc3nc(-c4ccco4)cs3)cc2)cc1 56907835 DIOVGSQYCVCJAU-UHFFFAOYSA-N 483.571 3.602 0 40 JHAB O=C(CCc1ccc(-c2ccccc2F)o1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 58310629 WENNORJKMOJFJJ-UHFFFAOYSA-N 460.509 3.599 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)c1 67218061 NPADQRIWXPQLRR-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c(OC)c1 67261322 WALDFBGMOULOLU-UHFFFAOYSA-N 475.530 3.740 0 40 JHAB COc1ccc(CCNC(=O)c2cn(-c3ncccc3-c3nc(C(C)(C)C)no3)cn2)cc1OC 71768623 ZLSZZBNAKJKRAQ-UHFFFAOYSA-N 476.537 3.605 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(Cl)c3)CC2)c(C)c1 89568833 FXLXMJAQFMJJQB-SFHVURJKSA-N 450.004 3.599 0 40 JHAB COc1ccccc1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O 96594311 VZVWXBGCFSNYNZ-LDADJPATSA-N 462.474 3.692 0 40 JHAB NC(=O)[C@H]1Cc2ccccc2N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1 106187619 POVRIQKFZXOEST-PGRDOPGGSA-N 462.937 3.775 0 40 JHAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4cnc5sc(C)c(C)n5c4=O)cc32)cc1 223037351 LTFZDDXJKYKGNW-UHFFFAOYSA-N 474.542 3.837 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223238819 FUXNZSIDZXAAMX-QHCPKHFHSA-N 487.666 3.792 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1C[C@@H]1CCCO1 223328706 QCVWROIBRBTJPB-IMRHEYAYSA-N 462.575 3.810 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223712683 ORBFELUQFQXEKI-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 223712813 VUWKNNJKONWJEA-MSOLQXFVSA-N 498.390 3.557 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(OC)c1 223732102 CQZOEBHUOBWMOS-GOTSBHOMSA-N 450.564 3.807 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223840477 KWCUVQGIDJHYPP-SFHVURJKSA-N 492.041 3.582 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224632660 FRZMDCWXKWWXNL-RUZDIDTESA-N 489.616 3.972 0 40 JHAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccc(C)cc1C)S(C)(=O)=O 224760770 STKZWUVTFLGVGE-UHFFFAOYSA-N 469.003 3.707 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 224774295 UQZZPZNSBQJMAT-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225064950 ZZDCRLBWOAOLIO-OAQYLSRUSA-N 487.666 3.562 0 40 JHAB Cc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1C 225227649 NFOPMTLILKSLQW-UHFFFAOYSA-N 462.622 3.852 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)cc1Cl 225248288 NNFKSKDCFCBEFG-NHCUHLMSSA-N 455.971 3.836 0 40 JHAB COC(=O)CSc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)s1 225635803 DVLBGGJXWUJANL-UHFFFAOYSA-N 474.402 3.881 0 40 JHAB CN(c1cc(C(=O)Nc2ccc(I)cc2)ccc1Cl)S(C)(=O)=O 225973390 RZVBXGLBMCSBMQ-UHFFFAOYSA-N 464.712 3.593 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@H](Cc3ccc4ncccc4c3)C2)n1 257262848 LNEHKXYZUUMLRK-HXUWFJFHSA-N 469.545 3.552 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260899507 OEOBBUJUIQRBNE-LJQANCHMSA-N 494.057 3.604 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c(OC)c1 260912254 ARFKUTGUOQRJEX-QGZVFWFLSA-N 478.611 3.788 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)Oc2ccccc21 260928711 KOOPWMGBZUYEON-HXOBKFHXSA-N 460.596 3.922 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)NC1CCCCC1 408557083 KWGZAPJERPBYRB-UHFFFAOYSA-N 459.587 3.708 0 40 JHAB CCn1c(S/C(C(=O)O)=C2/C(=O)Nc3ccccc32)nnc1-c1cc(OC)cc(OC)c1 408633037 LDXQSXDHWZNUEV-ISLYRVAYSA-N 452.492 3.522 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5)C4)cc3)C(=O)[C@@H]2C1 408644347 SSPHVRWZOINZGL-OFAXGOBFSA-N 458.514 3.799 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1 408660936 NWFVBENDBVPZGF-MRXNPFEDSA-N 489.366 3.999 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409025924 AROCXRXRBKFHDB-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 409141368 JMGAEPAAYWZNGA-UHFFFAOYSA-N 471.000 3.780 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1O[C@@H](C)C(=O)O 409235510 BREWBJLCBPPYOS-NJPLLEPOSA-N 490.921 3.876 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Cl)c1OCC(=O)O 409246274 ADDXWTWKSJTKQT-FRKPEAEDSA-N 494.884 3.626 0 40 JHAB Cc1c(C)n(C[C@@H](O)CN(CCCO)Cc2cccc(OCc3nccn3C)c2)c2ccccc12 585269801 KHEGLZRQGNDXLO-DEOSSOPVSA-N 476.621 3.816 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 926849 VSTQINABKHJQOJ-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB C[C@@](O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 1388655 JAFBYMDKLNAJND-MRXNPFEDSA-N 455.376 3.888 0 40 JHAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(OC)c(OC)cc32)c1 2690739 LQQJHTRISRWDKD-UHFFFAOYSA-N 472.497 3.897 0 40 JHAB Cc1cc2c(=O)n(NC(=O)[C@H](C)n3nc(C(F)(F)F)c(Br)c3C)c(C)nc2s1 2777900 ZFZDEGLELSUEJY-QMMMGPOBSA-N 478.294 3.692 0 40 JHAB O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccnc2)C1 4259016 XGPSTHDEGLRHPL-DOTOQJQBSA-N 463.925 3.800 0 40 JHAB biogenic,in-vitro CC[C@@H](C)N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1cccc(OC)c1 4355496 LEVHQIFTKUIVEY-CJAUYULYSA-N 475.549 3.718 0 40 JHAB COC(=O)C1=C(C(=O)OC)P2(C)(C)N(C)C(=S)N2C1(c1ccccc1)c1ccccc1 5518068 TWZHTYKUJLTCIK-UHFFFAOYSA-N 456.504 3.719 0 40 JHAB Cc1ccc(SCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 8775635 YFQVYLFYUCVVKL-UHFFFAOYSA-N 469.998 3.648 0 40 JHAB O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cc(I)ccc1Cl 8835821 HTIXGPQCYBKTIZ-UHFFFAOYSA-N 474.707 3.843 0 40 JHAB Cn1c2ccc(Br)cc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21 8854707 YLBSPONIKHQQFP-UHFFFAOYSA-N 454.309 3.625 0 40 JHAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 8928343 ZBVCFLCTSXZHQA-UHFFFAOYSA-N 497.846 3.990 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1ccccc1Cl 9001492 XEMKGGROWGHSKI-UHFFFAOYSA-N 463.969 3.584 0 40 JHAB Cc1csc(NC(=O)C2CCN(C(=O)CSc3nnc4cc(C)c5ccccc5n34)CC2)n1 9120560 WJYMOOYJYDKDGI-UHFFFAOYSA-N 480.619 3.925 0 40 JHAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9125528 RMQYSBXCPDYIAK-UHFFFAOYSA-N 463.559 3.905 0 40 JHAB COc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 9223509 RHORCAYJNWMUHA-UHFFFAOYSA-N 478.530 3.818 0 40 JHAB CCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(OC)cc1)S2 9239179 VYTSOYDHUKCZFA-RTBURBONSA-N 459.959 3.909 0 40 JHAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1 9336139 BTWJHFNUNNBDCK-UHFFFAOYSA-N 471.608 3.549 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2-c2ccccc2F)cc1 9378953 OGVFYFMJQNPFCJ-IRXDYDNUSA-N 486.569 3.722 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1 9457797 WREWHLDCJZYPGL-FQEVSTJZSA-N 457.577 3.534 0 40 JHAB C[C@@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)Nc1ccc(Cl)cn1 9464339 HSFKGELVOWIURL-SNVBAGLBSA-N 483.779 3.501 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1-c1ccc(C)cc1 9469779 FQZRVZYZAZCFEA-UHFFFAOYSA-N 453.568 3.968 0 40 JHAB O=C(CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 9492379 QMBOCZLVGOPXRV-UHFFFAOYSA-N 456.486 3.984 0 40 JHAB COc1ccccc1CN(C)C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9513606 QJRFNSNVLXSWKK-UHFFFAOYSA-N 489.619 3.762 0 40 JHAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)nnc1-c1ccncc1 9591196 CASZWAXVYSPKKC-UHFFFAOYSA-N 472.574 3.580 0 40 JHAB CC(C)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 9674818 MASLWBOKCGOADB-MOPGFXCFSA-N 470.327 3.504 0 40 JHAB CCn1c(CSc2nnc(-c3cccnc3)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9715159 WQQBGZXIVNEVLX-UHFFFAOYSA-N 483.623 3.587 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CNC(=O)c1cccs1 10021631 HHACWOVRLBCMIC-UHFFFAOYSA-N 472.544 3.565 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2cccc(C)c2)c1 12437618 UJUGVXOISZPIDE-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)c1C 12555071 VOVLMRRTGYRSEC-UHFFFAOYSA-N 460.504 3.658 0 40 JHAB Cc1ccc(NC(=O)CSc2nccn2-c2cccc(Cl)c2C)cc1S(N)(=O)=O 12603595 UWKIVTFAQQEHAA-UHFFFAOYSA-N 450.973 3.521 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccco1 12605300 XSPGBFQGQAPVEU-IBGZPJMESA-N 492.395 3.876 0 40 JHAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)CC(=O)Nc1c(Cl)cccc1Cl 12867230 FFVPVONJTKXMER-QGZVFWFLSA-N 463.409 3.597 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1ccc(OC)cc1 12896897 GHYRMCXNXNFNSZ-HJPURHCSSA-N 455.555 3.834 0 40 JHAB biogenic Cc1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1 12976195 JZDGRCDWSSIEIC-BOPFTXTBSA-N 492.384 3.884 0 40 JHAB Cc1ccc(Nc2nn(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=S)s2)cc1 13074310 UIWDVGUGCVYGGX-UHFFFAOYSA-N 475.665 3.999 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)N2CCOCC2)cc1 13112912 GJBBYFDREKIAJH-DEOSSOPVSA-N 463.582 3.702 0 40 JHAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501059 XEVNWJPMCHFTRL-VWLOTQADSA-N 490.608 3.687 0 40 JHAB COc1ccccc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 13504822 PODVPXWNSFDZND-RUZDIDTESA-N 458.541 3.781 0 40 JHAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)C1=O 13688266 UCZSWQPDCIYEAR-UHFFFAOYSA-N 484.599 3.785 0 40 JHAB COC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCCC2 14021399 ZKNICPKIJOMWLL-INIZCTEOSA-N 476.620 3.761 0 40 JHAB Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1S(=O)(=O)N(C)C 14706257 GPRPQHOVOMKASJ-UHFFFAOYSA-N 452.458 3.702 0 40 JHAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1ccc(Br)cc1 15238288 OLPYIPBENJMSQJ-PXDATVDWSA-N 495.373 3.879 0 40 JHAB COc1cccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)c1OC 17135727 MNWNTPPBVVORGO-UHFFFAOYSA-N 499.531 3.902 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccco4)CC3)c(=O)[nH]c2c1 19221978 TZUKTQFUQAGDIJ-RUZDIDTESA-N 487.608 3.828 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)O[C@@H](C)C(=O)Nc1c(C)cccc1C 21605107 YOZILUVBHKTCSR-SFHVURJKSA-N 470.547 3.867 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 21733399 PCEJUUROTXZHKK-AEFFLSMTSA-N 478.534 3.661 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 22249104 XHXLNMOOBQOEDQ-LJQANCHMSA-N 450.988 3.943 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 22429221 FFBCACFBNRZSMN-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN(Cc3nc4ccccc4s3)CC1)C2=O 22919502 FVXVIZWGFXWYDB-OSPHWJPCSA-N 455.628 3.508 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(Cc2ccsc2)CC1 23956774 VOLPUJQFMLJTNW-UHFFFAOYSA-N 468.579 3.670 0 40 JHAB O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 27101763 DQYVIPNGAVSJIC-QFIPXVFZSA-N 460.555 3.638 0 40 JHAB COc1ccc(CNC(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)cc1 32615968 MCOUZTOQZSZWLB-QGZVFWFLSA-N 496.614 3.766 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)N(C)C[C@@H]3COc4ccccc4O3)[nH]c(=O)c2c1C 32966802 VRASGVFHDPHDRX-HUUCEWRRSA-N 459.593 3.522 0 40 JHAB Cc1nc2ccccc2n1CCCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 32988837 XKVWFBYXKALTFK-KDURUIRLSA-N 468.623 3.831 0 40 JHAB CN1C(=O)c2ccc(NC(=O)CCc3nc(CSc4nc5cc(Cl)ccc5[nH]4)no3)cc2C1=O 33270998 DMTHAAXCPLZMJM-UHFFFAOYSA-N 496.936 3.689 0 40 JHAB Cc1ccc(-c2ccc3nn(Cc4nc(-c5ccc(OC(F)(F)F)cc5)no4)c(=O)n3n2)cc1 33309478 ZSBPCSJGGNQPMX-UHFFFAOYSA-N 468.395 3.863 0 40 JHAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3onc(C)c3C)cc1)[C@H]2C(=O)O 35898074 VAXQPOSRJVZBNW-CUDHKJQZSA-N 473.551 3.724 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3cccc(F)c3)CC2)c1 38487417 ZHQFVDJEGKITCF-UHFFFAOYSA-N 459.568 3.959 0 40 JHAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)C1 40388817 HGCBJAFVZPMZAD-JXFKEZNVSA-N 473.533 3.863 0 40 JHAB COc1cccc2cc(-c3cc(=O)oc4c(COC(C)=O)c(OC(C)=O)ccc34)c(=O)oc12 45919429 HUJHAARLLIUPSW-UHFFFAOYSA-N 450.399 3.563 0 40 JHAB CCOc1ccc2cc(CNc3ccc(N4CCN(c5ncccn5)CC4)cc3)c(=O)[nH]c2c1 57712586 UQKQPCARGKWXGR-UHFFFAOYSA-N 456.550 3.656 0 40 JHAB COc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)cc1OC 67235784 OCYKGSSOGLFFMB-UHFFFAOYSA-N 452.898 3.711 0 40 JHAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccc5F)CC4)ccn3n2)cc1C 67262285 SDTJLJWDGKKAOS-UHFFFAOYSA-N 473.552 3.658 0 40 JHAB O=C(COC(=O)COc1ccc(I)cc1)Nc1ccc(C(F)(F)F)cc1 72331035 KVKKDHHLESTIIP-UHFFFAOYSA-N 479.192 3.871 0 40 JHAB COc1ccc(Br)cc1/C=C(/C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)s1 97993394 BQTKOEPVLHOOBM-SDNWHVSQSA-N 472.382 3.929 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 100399219 QDWYHXSAELHADU-GAYMAQTPSA-N 488.540 3.745 0 40 JHAB O=C(Nc1ccc(C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 100739320 OCGHVYYWJMZMEB-LNXYEHLSSA-N 496.629 3.543 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1C 101229568 USXADNRLFZSHMY-VGSPHUTOSA-N 455.510 3.901 0 40 JHAB CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1ccn(COc3ccc(Br)cc3Cl)n1)C2 102007904 YJUUKFVBLBLAGM-HUUCEWRRSA-N 453.768 3.691 0 40 JHAB O=C1[C@H]2[C@@H](Cc3ccccc3)N[C@@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 102754955 JGAFSLQGKQERLF-MBDNFAEBSA-N 462.347 3.906 0 40 JHAB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 107555196 INGKNSUNEDLSBH-MRXNPFEDSA-N 479.562 3.693 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4cccc(C)c4)c(OC)c3)C2=O)o1 107655864 DQOJQHJHIOHHLN-UNOMPAQXSA-N 490.468 3.695 0 40 JHAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 208175828 MITKRCKTPAUKTJ-AZUAARDMSA-N 468.509 3.646 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222472384 RFDQBKDSRHFIRE-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccc(OC)cc3)cc2)cc1 222703246 BTCXPXIHNPKYEY-UHFFFAOYSA-N 484.574 3.932 0 40 JHAB COc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 223586465 GICJEZHKJSLATO-UHFFFAOYSA-N 498.601 3.541 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2OC)cc1 223821403 WYSVGHWFOXGTIS-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccc(OC)cc1 224561271 PTTFUOVLBTYORM-UHFFFAOYSA-N 466.559 3.629 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1c(Cl)cccc1Cl 224929007 HUWPRPDURMTDCB-UHFFFAOYSA-N 463.358 3.874 0 40 JHAB Cc1cc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1N1CCCC1=O 225811157 ABYRUFBLQOSYRG-UHFFFAOYSA-N 465.522 3.585 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(CC(=O)N2CCCC2)cc1 225996586 OLJLLPMMFPWOKT-UHFFFAOYSA-N 491.613 3.681 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@H](c2ccc(F)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 248376537 CVLJCBJIGSVTKU-IDIXZGLXSA-N 480.536 3.971 0 40 JHAB CC(C(=O)N1CCO[C@H](C(=O)Nc2ccc3nccnc3c2)C1)(c1ccccc1)c1ccccc1 257228819 FVJRPELFAYVSGO-VWLOTQADSA-N 466.541 3.802 0 40 JHAB CN(C(=O)Cc1ccccc1F)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257342676 ZPRCXCIVJARBPP-XTMKUOSQSA-N 455.570 3.824 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)nc(C2(C)CCN(C)CC2)n1 257344851 ZYWRMJOQFXILDC-QFIPXVFZSA-N 473.621 3.648 0 40 JHAB C[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 260842952 ZDJRFWRYZKEFRW-KGLIPLIRSA-N 472.485 3.509 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 408579088 MNCVKYDIAFOHTQ-HXUWFJFHSA-N 485.540 3.899 0 40 JHAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408593934 OXJLGETWNXSKFB-UHFFFAOYSA-N 452.960 3.895 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@H]2C1 408639668 GRCMGEWPMCSCBS-DJDZNOHASA-N 464.493 3.710 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408642383 OJGDMHAMNCSCPE-YUXAGFNASA-N 460.530 3.887 0 40 JHAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)CC1=O 408649226 ZPDPVNGWRAJUKL-WTGSLCBHSA-N 472.541 3.903 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1F 408693974 GJHADJYFEWXKMO-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)c(Br)c2)N1 409038778 BBRGWNLKEKZTPM-RIYZIHGNSA-N 499.102 3.813 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCCCCC2)cc1Cl 409391329 NCTLNQUJTPCFPB-UHFFFAOYSA-N 465.015 3.985 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H](c4ncc[nH]4)C3)ccc2C)cc1 589958175 YDXSLCRYCOBVMJ-GOSISDBHSA-N 454.552 3.547 0 40 JHAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2cc(CC(C)C)nn2C)Cc2ccccc21 643554444 TYXVXTSXXLTIFW-UHFFFAOYSA-N 467.658 3.976 0 40 JHAB CN1CCN(C(=O)CCCc2ccncc2)CCOc2ccccc2Oc2ncccc2C1=O 643566677 HODKAUTUGAOYBH-UHFFFAOYSA-N 460.534 3.585 0 40 JHAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC[C@H]2CCCO2)Cc2cc(F)ccc21 643588329 CYSNARYYSGPRMN-XMMPIXPASA-N 491.648 3.845 0 40 JHAB COc1cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC 782980 XIYJVGZICSJIOI-UHFFFAOYSA-N 460.530 3.978 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3cccc4nsnc34)cc2c1 924946 INQYYQRQMYWUKJ-UHFFFAOYSA-N 466.544 3.825 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)cc2c1 931533 ABLSGFBXQZQRMY-OAQYLSRUSA-N 479.602 3.929 0 40 JHAB COc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)cc1Cl 936491 WRIDMGNZMUPMCN-UHFFFAOYSA-N 464.893 3.887 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OC)c2)C1=O 981016 WZJXQMOIONFSFA-RSYJBZMQSA-N 458.330 3.844 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373748 FKWIBYOVQSUWJG-UHFFFAOYSA-N 480.594 3.695 0 40 JHAB O=C(O)c1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@@H]2c2cccnc2)cc1 1404908 WECZNXSEZXQRBP-QHCPKHFHSA-N 458.905 3.868 0 40 JHAB CCc1cc(=O)oc2cc(OC(=O)[C@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)ccc12 2148243 VWGCGYGKHYXZEO-NRFANRHFSA-N 457.548 3.962 0 40 JHAB biogenic Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)c1 2691029 ZSADRPHTCQJWAO-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1C 3288838 WGNGNILXUUOEGS-UHFFFAOYSA-N 492.553 3.663 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 8586317 ILUMQLYFKWBLHQ-UHFFFAOYSA-N 454.575 3.622 0 40 JHAB O=C(Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1cccc(F)c1 8607293 BRQZLNZYCXZQMB-UHFFFAOYSA-N 464.478 3.777 0 40 JHAB 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COc1ccc(NC(=O)c2ccc(Cn3cnc4c(cnn4-c4ccccc4)c3=O)cc2)cc1 11256622 AVWVCZJAFYYAAA-UHFFFAOYSA-N 451.486 3.891 0 40 JHAB COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 11696118 IIWCTBSGKXEGIE-FQEVSTJZSA-N 490.585 3.705 0 40 JHAB O=S(=O)(Nc1ccccc1S(=O)(=O)N1CCCC1)c1ccc(Cl)c(C(F)(F)F)c1 12526029 RXJWHHSZTZNQNQ-UHFFFAOYSA-N 468.906 3.944 0 40 JHAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 12559747 PTVHDONOIVNFEM-UHFFFAOYSA-N 498.914 3.691 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1C 12755547 LCBGSIAFJFPJOP-UHFFFAOYSA-N 466.607 3.548 0 40 JHAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12760861 FHIJEBJGYRQMLM-LJQANCHMSA-N 499.416 3.698 0 40 JHAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ncc(Cc3ccccc3Br)s1)CS2 12918484 FSCRPXRZEXASRI-KBXCAEBGSA-N 452.399 3.889 0 40 JHAB CCCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 13119599 APHFIQFVJDASHR-QGZVFWFLSA-N 487.651 3.669 0 40 JHAB 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COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(C)cc1 225568093 RLCFRIJZRBIONU-BJKOFHAPSA-N 463.607 3.839 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)ccc1OC 226045983 YSKWWYVWDJLRDY-UHFFFAOYSA-N 490.607 3.810 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@]3(O)[C@]2(C)[C@@H](OC(C)=O)C1 257348319 DINVVYUMTHIWBX-FPJOVNMJSA-N 450.572 3.549 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2cccc(C)c2)cc1OC 260798340 SBEBHLQDYRAPEG-RUZDIDTESA-N 468.575 3.539 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(Cl)c1 408598037 ZBALAROCHLNQBN-UHFFFAOYSA-N 477.366 3.716 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 408616491 GVBDMUWBZOAOBB-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)OC)Cc2ccccc2)cc1 408626496 ZDKSZRBYDAKPRQ-UHFFFAOYSA-N 482.558 3.702 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 408660924 NVFLIWOKKLCNCW-KRWDZBQOSA-N 472.925 3.750 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408665988 NASSGPKKIYJEKD-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704394 MUEWEEUEMFTYOS-NSHDSACASA-N 489.775 3.667 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 408825310 BDABRPJUJMVBQM-XSZPGNIMSA-N 485.609 3.907 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409059889 PCEUFAMIXAWDTM-LMOLPZMTSA-O 493.381 3.782 0 40 JHAB C[C@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)S(C)(=O)=O 409408900 DZVBJXSBIHEYPU-JOCHJYFZSA-N 477.630 3.775 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cn(C)nc3C)Cc3ccccc31)N2Cc1ccncc1 643567324 CEZRDHALDMYIBE-RPBOFIJWSA-N 486.620 3.556 0 40 JHAB COC(c1cc([C@H](O)CNC(C)(C)C)ccc1O)c1cc([C@H](O)CNC(C)(C)C)ccc1O 1570001682 KIHLBFTYTAQOGO-DHIUTWEWSA-N 460.615 3.677 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2ccc3c(c2)OCO3)Cc2cc(F)c(F)cc21 1615106292 NPTFTKLICLVQNR-UHFFFAOYSA-N 487.547 3.733 0 40 JHAB O=C(CCCCN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)Nc1ccccc1 1889166637 RRHCOJPOMVPOFW-UHFFFAOYSA-N 484.600 3.862 0 40 JHAB O=C(CO)N1CCOC[C@H](Cc2ccnc(Nc3ncc(-c4cccc(Cl)c4)s3)c2)C1 2037853942 GSEXHMUSFTYQMH-MRXNPFEDSA-N 458.971 3.612 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1F 665608 CJFOXTWKERMXDD-UHFFFAOYSA-N 460.458 3.570 0 40 JHAB COc1ccc(OC)c(NC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 1565800 DSYHZMSFLAJHHH-UHFFFAOYSA-N 457.512 3.555 0 40 JHAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)ccc12 2123250 XOCVFOWTRNFSPR-FQEVSTJZSA-N 469.559 3.936 0 40 JHAB biogenic COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(N)n23)COC(C)(C)C5)cc1 2348970 DIPPLONUMXVCKB-UHFFFAOYSA-N 470.580 3.512 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1 2474939 TZVHODRMUAHLPJ-UHFFFAOYSA-N 462.984 3.775 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1C 3426877 IUDZSOOXBOULEN-UHFFFAOYSA-N 455.479 3.667 0 40 JHAB COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@@H]3COC(=O)[C@@H]32)cc(Br)c1O 5767115 BSKICLMHDWRWQY-NJAPINKUSA-N 479.323 3.666 0 40 JHAB CC1(C)C[C@@H](NS(=O)(=O)c2ccccc2)C[C@](C)(CNS(=O)(=O)c2ccccc2)C1 8443549 YDYBLCYOLHCXNT-GCJKJVERSA-N 450.626 3.528 0 40 JHAB CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@H](C)CC 8791515 MNMSMIKFGDRZDJ-SLCGYIOCSA-N 472.589 3.695 0 40 JHAB biogenic Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)C(=O)N([C@@H]3CCCC[C@H]3C)C2=O)c1 8848590 UGFLTWMKOOGMCG-DYESRHJHSA-N 476.533 3.555 0 40 JHAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)o3)cc2C1 8935953 AKRXSOZKFSIFTO-AWEZNQCLSA-N 472.592 3.593 0 40 JHAB O=C(CNC(=O)C(=O)NCCc1cccs1)Nc1cc(Cl)ccc1Oc1ccccc1 8987937 TWEHAYLTCUHJSB-UHFFFAOYSA-N 457.939 3.607 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)c1 9199631 OFPBBTITWJZPGN-INIZCTEOSA-N 452.536 3.945 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9216750 STBQDQLEDZJTMK-UHFFFAOYSA-N 499.036 3.608 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 9315410 RODILGTZMUKMKU-WHEQGISXSA-N 454.577 3.661 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCCn1cnc2ccccc21 9378859 ZRDKANLVCARFRD-XMMPIXPASA-N 464.591 3.699 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1CCN(C(=O)c2cccs2)CC1 9415133 VDRDEZHZPZODJV-UHFFFAOYSA-N 456.593 3.685 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)C1=O 9721289 GBROQGPUIOPSPX-PIKZIKFNSA-N 487.556 3.985 0 40 JHAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9836098 RAKJSWJADJVRAP-UHFFFAOYSA-N 451.518 3.950 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)NC[C@H]1COc2ccccc2O1 9847206 IKKMAQBAFIRADO-SFHVURJKSA-N 485.997 3.569 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c2ccccc21 9868534 FPNTVCMEZTWGTM-UHFFFAOYSA-N 475.570 3.674 0 40 JHAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CCOC)cc1 9934026 OTTNMMDVOQWGDY-FQEVSTJZSA-N 459.930 3.941 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)N1CCN(c2ccc(O)cc2)CC1 9951753 FRSPJKJRGWLPIF-UHFFFAOYSA-N 499.040 3.667 0 40 JHAB CCc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)N(C)C(=O)CO5)c(=O)c23)cc1 9971183 QNINKEMPUNMYRH-UHFFFAOYSA-N 459.527 3.926 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186811 KSIYDSJHXNNEKI-UHFFFAOYSA-N 491.616 3.682 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444714 ZLKPZMKTKVTPJR-HNNXBMFYSA-N 499.951 3.620 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2Cl)CC1 12551880 ZDSPXBZNHUQLHP-UHFFFAOYSA-N 466.895 3.695 0 40 JHAB O=C(COc1ccc(-c2nnco2)cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 12568501 SOBBRVYVXBFBFM-UHFFFAOYSA-N 490.969 3.972 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)cc1 12574773 KXIMPJYLEUSMLV-XMMPIXPASA-N 498.624 3.989 0 40 JHAB C[C@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@@H](C)O1 12643820 YXVGQVREKQFYHW-IXDOHACOSA-N 466.563 3.779 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1 12757775 RQKNTKHENZEIKG-DEOSSOPVSA-N 472.607 3.680 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2C(N)=O)C1 13147954 FVMDPFXSJRZMQC-JTQLQIEISA-N 488.660 3.879 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2cccc(C)c2)c1 13527085 ZBARUOBNYATPEE-UHFFFAOYSA-N 465.641 3.817 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@H]3SC2(C)C)c1 13691074 UFBYFKSSLTUIIV-DENIHFKCSA-N 458.536 3.708 0 40 JHAB O=C(O[C@H](C(=O)NC1CC1)c1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14197515 JFCLHWCKPDGJOP-NRFANRHFSA-N 476.982 3.691 0 40 JHAB O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14246487 LPQLGTAGYICLOX-UHFFFAOYSA-N 452.532 3.848 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)N1CCCC1 14247145 QOEIUOLAEVDDJX-GBXCKJPGSA-N 485.650 3.825 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 20007498 BOIMXXWVSWEFCF-GOSISDBHSA-N 478.492 3.949 0 40 JHAB CC(C)c1ccccc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20193916 GOKGRTIEKBJAIT-UHFFFAOYSA-N 491.614 3.775 0 40 JHAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(Br)ccc3OC)sc2c1 20412465 MWWMLHDWRLXCPG-UHFFFAOYSA-N 480.365 3.981 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCc1ccco1 20574118 GBOODIPZITXNQT-QHCPKHFHSA-N 467.934 3.529 0 40 JHAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(C)c12 20759264 GUNKDCKBZVCABR-UHFFFAOYSA-N 459.546 3.789 0 40 JHAB biogenic Cc1cc(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c(C)n1Cc1cccs1 20896409 PRXOYRPQKDBWJS-ZRDIBKRKSA-N 472.588 3.531 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 22997499 MHNXPTSCCDJOBW-UHFFFAOYSA-N 491.610 3.598 0 40 JHAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 23766321 AASIKYLKWRTATP-UHFFFAOYSA-N 497.976 3.973 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC[C@H]1COc2ccccc2O1 23983699 PYRNWCLHWFTZJP-IBGZPJMESA-N 477.521 3.517 0 40 JHAB COc1cc(OC)cc([C@@H](NC(=O)c2sc(NC(=O)C3CC3)cc2C)c2nccn2C)c1 24024635 VZPCSIOFERHANE-LJQANCHMSA-N 454.552 3.675 0 40 JHAB COc1ccc(-c2nnc(SC[C@@H](O)COCc3ccc4c(c3)OCO4)n2C(C)C)cc1 24085988 MROSYVQWFCTQOY-SFHVURJKSA-N 457.552 3.933 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1 32522350 AQZRFTLIIHLKNK-AWEZNQCLSA-N 452.960 3.633 0 40 JHAB CC(C)N(C[C@H](O)COc1cccc2ccccc12)C(=O)Cc1csc(N2CCCC2=O)n1 32802808 MYRMFNBMSMZORZ-FQEVSTJZSA-N 467.591 3.643 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)N3CCC(CCc4ccc(OC)cc4)CC3)cc2C1=O 32857571 IRUVMPCQTACSRZ-UHFFFAOYSA-N 464.562 3.813 0 40 JHAB O=C(c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC[C@H]1c1nnc2ccccn12 32865842 RXCJLMYMGUSOAL-FQEVSTJZSA-N 493.614 3.515 0 40 JHAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)CC1 33793282 KZJNFCXERIZVIX-XDHOZWIPSA-N 454.504 3.940 0 40 JHAB COc1ccccc1-c1noc(Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc32)n1 38487278 DMVSZKBQXYEKGA-UHFFFAOYSA-N 454.486 3.876 0 40 JHAB Cc1ccc(C(=O)NC(C)(C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1 58157483 MHAVKNZKTUTMLM-UHFFFAOYSA-N 458.580 3.606 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67205031 JAZPKIKUZSPOEL-QFIPXVFZSA-N 489.403 3.987 0 40 JHAB COc1ccc(NC(=O)c2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)nc2N)cc1 67336544 YZNQVFJCONGQIV-UHFFFAOYSA-N 452.946 3.608 0 40 JHAB Cc1cccnc1NC(=O)[C@H]1CCCN(C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)C1 68731224 YIJUSOFFSOKYTF-KRWDZBQOSA-N 499.493 3.754 0 40 JHAB COc1ccc(Oc2ccc(NC(=O)[C@@H](C)N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 100271059 SJXAFAXJGJLGNL-AADQGPDESA-N 458.514 3.868 0 40 JHAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n(C)c12 100820411 MWICMKBKRKETDT-VHXPQNKSSA-N 473.620 3.944 0 40 JHAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 102213432 OZJNLDDXWGLSRH-KGVIQGDOSA-N 458.580 3.609 0 40 JHAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 102280833 IWVXHMKUPIUGRT-ROUUACIJSA-N 470.909 3.789 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3C)C2)cc1OC 108972198 DSONJYHMGRIZID-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 197861635 LXDNQMLQACKRGB-HNNXBMFYSA-N 477.330 3.994 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222427775 NCBFPRPJTSRYOJ-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222622177 DJSYHVVKAFYJDT-QHCPKHFHSA-N 491.629 3.541 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222979847 LHPWTSUCCHXFRL-FQEVSTJZSA-N 491.629 3.706 0 40 JHAB O=C(COc1ccc(I)cc1)NCc1cccc(CN2CCCC2)c1 224628292 XLUXKBGUCSNBAZ-UHFFFAOYSA-N 450.320 3.582 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccccc1F 224693245 ORMZBMHBVBOVSL-UHFFFAOYSA-N 461.603 3.674 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl 224815284 RZCQIZGJMHCHKK-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)ccc21 225139122 ORHPFNOJPOUQBO-UHFFFAOYSA-N 498.424 3.811 0 40 JHAB CC(C)Oc1cccc(CCCNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1 225522006 BXXLXPDSGNMRJO-UHFFFAOYSA-N 450.576 3.908 0 40 JHAB CN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)cc2)CC1 225751633 YCZQQPZAPJYDHM-UHFFFAOYSA-N 494.642 3.664 0 40 JHAB Cc1ccc(CN(CC(=O)N2CCOc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 226014693 ZGOVNPPXQUZZEW-UHFFFAOYSA-N 450.560 3.920 0 40 JHAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@@H]3OC(C)(C)O[C@@H]3CC(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@@H]1C 252666861 CNYIRYYCTKRCHF-IFDMNXJGSA-N 475.626 3.653 0 40 JHAB biogenic,in-vitro COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccc(-c3cnn(C)c3)nc2)c1 257262959 LNTUTQAFHGGUJG-QHCPKHFHSA-N 469.549 3.897 0 40 JHAB Cc1cccc(C[C@]2(C)C[C@@H]3CN(C(=O)COCC(=O)O)CC[C@@H]3N2c2ccc(F)cc2)c1 257310387 UEWQNBKYPUTQQE-UVWWXKGLSA-N 454.542 3.664 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1 260767384 NJKOUFUZGZDDRE-OAHLLOKOSA-N 458.631 3.621 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccccc32)cc1 260842799 XIJPSBWWIJXNOD-CJAUYULYSA-N 494.569 3.600 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260967272 LYWDYTHWIHMFIO-URXFXBBRSA-N 487.666 3.792 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1 408535213 VHMYJBQELHWIRK-UHFFFAOYSA-N 488.013 3.882 0 40 JHAB COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OC 408564018 CARUKIUQAIVTMJ-UHFFFAOYSA-N 493.354 3.554 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)C(=O)N1CCOCC1 408608649 RSBKWYMUWIHBCX-ZDUSSCGKSA-N 492.903 3.786 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1Cl 408661882 WHFWNDNVCSZBQG-LBPRGKRZSA-N 498.750 3.630 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1cccc2ccccc12 408918954 RCKNMKYFZQTKFY-VNSJDZJPSA-N 487.581 3.611 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1OC 409012664 KZURWYJGKFWDRI-UHFFFAOYSA-N 472.607 3.901 0 40 JHAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 409017273 YFVNVNGUVLHELU-MIJYTDESSA-N 458.330 3.844 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c1 409126625 LTRDAAUOWUBYPC-UHFFFAOYSA-N 472.348 3.621 0 40 JHAB COc1cc(CCc2nc(N(C)CCc3ccccc3)ncc2C(=O)O)cc(OC)c1OC 585264977 DBBBXONGTJWNBA-UHFFFAOYSA-N 451.523 3.665 0 40 JHAB COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)cc1 585271324 WKXLXOIGFJUHGE-NDEPHWFRSA-N 478.637 3.656 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCn1ccnc1C 585271871 PHGRSCLDYNGHTJ-UHFFFAOYSA-N 465.594 3.993 0 40 JHAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccc(Cl)cc2)CCO1)N1CCOCC1 585286375 OIRPDXCCGOBNRD-XMMPIXPASA-N 493.387 3.533 0 40 JHAB CNC(=O)C12CCCCN(C(=O)C3CCCCC3)CCOc3ccccc3C(=O)N(CC1)CC2 643574294 NZTJVGYODDOGEO-UHFFFAOYSA-N 469.626 3.627 0 40 JHAB Cc1nc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C(C)C)CCOCCO3)no1 643579578 AUJZGFSKRNLJGU-UHFFFAOYSA-N 464.566 3.518 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1)N1CCC[C@@H](CO)C1 643584165 HGQMVLOZQZWGRO-OAQYLSRUSA-N 464.610 3.627 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C2CCCC2)cc1 927652 KRQNWXSPRREULJ-UHFFFAOYSA-N 474.565 3.525 0 40 JHAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)c(OC)c1 2100472 AKFCVRVKCPKTNF-NVQXNPDNSA-N 459.546 3.813 0 40 JHAB biogenic CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Cl)c(Cl)c4)sc3nc2=O)cc1 2408923 AOZMRLWZNFQXRF-UNOMPAQXSA-N 474.369 3.745 0 40 JHAB O=C(Nc1cccc(Oc2ccccc2)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 2644769 UGIYNWLBVROBSI-UHFFFAOYSA-N 456.495 3.891 0 40 JHAB O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nn(Cc2ccc(Cl)cc2Cl)cc1Br 2809469 NHIVRFMPWXCPCV-NMWPEEMBSA-N 471.138 3.668 0 40 JHAB Cc1cccc(-n2nc3c(c2NC(=O)c2cccc(Br)c2)CS(=O)(=O)C3)c1C 3009504 WVDQLBUWSHBZFU-UHFFFAOYSA-N 460.353 3.932 0 40 JHAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cccc(Br)c2)C1=O 3346535 WREVNEQPNOOKAM-GOSISDBHSA-N 481.144 3.617 0 40 JHAB CCCN(CC1CC1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1C 3368874 HRDWMPILHKUWPE-UHFFFAOYSA-N 462.543 3.740 0 40 JHAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCN(c2ccc(F)cc2)CC1 8623672 LLCXJTLAUGPLAL-VXKWHMMOSA-N 462.569 3.988 0 40 JHAB biogenic,in-vitro Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 8709568 GTANGOYNXIEWEM-UHFFFAOYSA-N 478.574 3.550 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)cc1 9064528 CSGHGMYNDFFTOQ-UHFFFAOYSA-N 452.565 3.995 0 40 JHAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccc(F)cc1 9094783 YMLZDZLQTCUCOO-IQUGWNQFSA-O 467.318 3.604 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)C[C@H](C)O1 9111753 MAHJMJGRLHBKEO-OALUTQOASA-N 457.596 3.727 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)CNC(=O)C1CCCCC1 9119371 PLLLPDKDFKOZDR-UHFFFAOYSA-N 478.592 3.832 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCn3c(=O)sc4ccccc43)cc2)CC1 9130006 LFVJJQCHAPLROL-UHFFFAOYSA-N 459.593 3.512 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)s1 9366940 JCBLCTSDMBNVEI-UHFFFAOYSA-N 491.407 3.753 0 40 JHAB COc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccc(C)cc1 9382236 QNWCTKDORVXZEP-HSZRJFAPSA-N 499.614 3.915 0 40 JHAB Cc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccccc1Cl 9405135 HZYROKIZIKZOJH-UHFFFAOYSA-N 451.939 3.927 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccccc2)ccc1Cl 9492033 OJBRAXOYDARZKC-UHFFFAOYSA-N 487.965 3.908 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 9513702 FFXIGFOSWOIPTL-VWLOTQADSA-N 458.543 3.875 0 40 JHAB CC(C)(CC(=O)NCCN1CCC(Cc2ccccc2)CC1)CC1=Nc2ccccc2S(=O)(=O)N1 9514117 LGFDIDTUYYBZHH-UHFFFAOYSA-N 496.677 3.886 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)c2)cc1 9575543 SHGDZZHBTIQZMM-UHFFFAOYSA-N 493.585 3.577 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2C)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9578476 DCNFXIUXGZQKES-UHFFFAOYSA-N 476.606 3.873 0 40 JHAB O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9660998 COYYTFUAVOOKEQ-UHFFFAOYSA-N 457.861 3.561 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCCC1 9665854 VWGJIIKQWNQRKE-UHFFFAOYSA-N 484.496 3.984 0 40 JHAB O=C(N[C@@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9716659 HYYGRVYYWLDYND-XMMPIXPASA-N 495.576 3.590 0 40 JHAB O=C(NCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccc(N2CCCC2=O)cc1 9821508 OXFDGZZKOHVIST-UHFFFAOYSA-N 462.575 3.559 0 40 JHAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c(C)n1C[C@H]1CCCO1 9847294 XVWGXAZADPUMED-OAQYLSRUSA-N 499.612 3.815 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10111032 HQQNACQUUWVUJW-KRWDZBQOSA-N 453.004 3.951 0 40 JHAB Cc1ccc2nc(COC(=O)c3sc4nc(Cc5ccccc5)[nH]c(=O)c4c3C)cc(=O)n2c1 10595833 URZFILGWLZFWMU-UHFFFAOYSA-N 472.526 3.557 0 40 JHAB COc1cc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc(Cl)c1OCC(N)=O 10986345 ASISFPOZMXKCDS-UHFFFAOYSA-N 460.943 3.675 0 40 JHAB COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1 11137750 HXOZWVZFALAAKW-QGZVFWFLSA-N 462.502 3.990 0 40 JHAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1sccc1C(=O)OCC 11463510 HMXLSJRHXBCCQE-UHFFFAOYSA-N 457.474 3.631 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)n1 11903208 KBPLZZCMCGFCNN-UHFFFAOYSA-N 455.565 3.792 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12390624 SQNGZRCPTRWEMF-FQEVSTJZSA-N 483.977 3.896 0 40 JHAB COc1ccccc1N1CCN(C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1 12546202 OIVIOQNJCRHBRT-IBGZPJMESA-N 465.497 3.866 0 40 JHAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(N3CCN[C@H](C(N)=O)C3)c2c1C 12568461 FXRZYPRHWOGRHF-HNNXBMFYSA-N 492.468 3.626 0 40 JHAB COc1ccc(NC(=O)CSc2nccn2-c2cccc(Cl)c2C)cc1S(=O)(=O)N(C)C 12603535 RJOJLPCLKWXJFH-UHFFFAOYSA-N 495.026 3.824 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)C(=O)Nc2ccc(F)cc2)o1 12641579 DRTPHNUOVSSTNX-HSZRJFAPSA-N 478.524 3.890 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 12853021 HXWLCDBTQKELHA-NRFANRHFSA-N 458.543 3.847 0 40 JHAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Br)O[C@H](C)C2 12975562 ZUGOIKLKGQDNSN-GFCCVEGCSA-N 483.384 3.674 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CCOc3ccc(Cl)cc3Br)C2=O)c1 12997580 LHKWVHHBYOXTCT-IBGZPJMESA-N 453.720 3.957 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccco1 13010761 JWVZYKZPFRKHNM-NRFANRHFSA-N 475.998 3.786 0 40 JHAB CC1CCN(Cc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3c4c(sc3n2)CCC4)CC1 13039470 CHTBDHWCUYMTTI-UHFFFAOYSA-N 471.652 3.671 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 13121407 INKNMKBULGNCMM-VGOFRKELSA-N 494.617 3.999 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c2c[nH]c3ccccc23)cc1 13127620 CDUXCVWZQGXBOL-SANMLTNESA-N 496.611 3.883 0 40 JHAB CCN(c1ccc2sc(C(=O)N3CCN(C)CC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13610009 XERVAPBWEBLPBW-UHFFFAOYSA-N 457.621 3.813 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1C(=O)N1CCCCC1 13612650 DIUSXRTZYYBWGJ-HXUWFJFHSA-N 458.580 3.902 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1ccccc1SCc1csc(C)n1)[C@H]1CCS(=O)(=O)C1 14075851 ITWRKDYQWHAMJQ-YJBOKZPZSA-N 496.676 3.715 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccccc1C(=O)NC1CCCC1 15222877 AAXGVAPHPMTAMW-UHFFFAOYSA-N 475.501 4.000 0 40 JHAB C/C=C/c1ccc(OC[C@H](O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(OC)c1 15234599 ZUDJTWWDGUHVFN-WZHTZEMWSA-N 472.541 3.964 0 40 JHAB CCCCCN(C(=O)CCC(=O)OCc1ccccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O 15934748 IEIHQEWFXIDQTP-UHFFFAOYSA-N 493.004 3.619 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccccc1Cl 16449304 LIOAUMPPFSTCSE-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)n1 17012781 YUOCLBVOISKZCF-UHFFFAOYSA-N 479.606 3.688 0 40 JHAB COc1ccc(-c2cc(-c3nnc4sc(-c5cc(OC)c(OC)cc5OC)nn34)[nH]n2)cc1 19827733 ZRXUEXVSZLDYTC-UHFFFAOYSA-N 464.507 3.944 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)cc1OC 20017860 BJRAITDXWOXDIW-OAHLLOKOSA-N 466.987 3.635 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)c(C)c1 20022162 UGKKHJOKAYHCLO-OAHLLOKOSA-N 469.401 3.702 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCSCc2ccccc2Cl)S(=O)(=O)N(C)C)c1 20244671 HYYLUTVHFCJWPM-UHFFFAOYSA-N 470.060 3.619 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NC(C)(C)C)C2)cc1 22258989 KYWDCGBXNDNXCJ-SFHVURJKSA-N 457.596 3.563 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1Cl 22269732 QUSJDQWWOHOCQI-NRFANRHFSA-N 483.030 3.560 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4cccc(Br)c4)CC3)n2)cc1 22603951 OOFKTGAUWUISMQ-BJMVGYQFSA-N 483.366 3.865 0 40 JHAB CCc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 23125898 HJPKJXBHDCJOLN-QZTJIDSGSA-N 481.310 3.555 0 40 JHAB CCOC(=O)C1=C(COC(=O)COc2ccccc2Cc2ccccc2)NC(=O)N[C@@H]1c1ccco1 24013773 LMDHVMIMGGBXFZ-RUZDIDTESA-N 490.512 3.664 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1OC 24608693 JFUFOPRNLYRUER-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1Br 24776601 ROWALDZPMOOVOW-UHFFFAOYSA-N 455.374 3.716 0 40 JHAB CCOC(=O)N1CCC(NC(=O)[C@@H](C)N2C(=O)c3ccccc3[C@@H]2c2cn(C)c3ccccc23)CC1 27528492 RSSDWKFQFGKAIJ-IQGLISFBSA-N 488.588 3.849 0 40 JHAB O=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCc2cccc3ccccc23)s1 27912982 ORXRGABWKLKEHS-UHFFFAOYSA-N 475.559 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O[C@@H](C)C(=O)Nc3cccc4ncccc34)C2)s1 29040165 KYKGVVREZQSZIJ-IRXDYDNUSA-N 487.603 3.576 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccc(-c2nncn2C)c1 31807894 DYDDLEOQMJTBGB-UHFFFAOYSA-N 465.510 3.983 0 40 JHAB Cc1nc2c(C(=O)NCc3cccs3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616423 WGNOIDHWVTVVJI-QGZVFWFLSA-N 466.588 3.758 0 40 JHAB CCCn1c(CN(Cc2cccs2)C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 32739779 GAEJYQDNKOMMEJ-SFHVURJKSA-N 476.668 3.939 0 40 JHAB C[C@@H]1CN(C(=O)C2CCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)C[C@@H](C)O1 32926826 OVMZROBQTMTSDM-HZPDHXFCSA-N 464.035 3.577 0 40 JHAB NC(=O)c1cc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)ccc1F 33063383 NJZRJUDHCJQCLV-UHFFFAOYSA-N 465.865 3.770 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccccc1C(F)F 33401057 BPNJBJWICQPWNS-UHFFFAOYSA-N 459.522 3.768 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33437069 KQVUXEQGCBFGFG-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB O=C(CSc1ccc2c(c1)OCCO2)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 36648605 ROVHFRGCRONTPZ-UHFFFAOYSA-N 453.486 3.703 0 40 JHAB O=C1C[C@@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1 40399545 LTYQNLDCAJILRT-CQSZACIVSA-N 472.332 3.605 0 40 JHAB CCCC(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccccc2)CC1 44974555 PLCZBZPWHKKMIA-UHFFFAOYSA-N 453.564 3.932 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 46086289 YNZMUFXKYLXRAN-FCHUYYIVSA-N 470.635 3.736 0 40 JHAB COc1ccccc1[C@H](CNS(=O)(=O)c1ccc(F)cc1Br)N1CCCC1 48286156 VKKNGLGQLOVGTD-KRWDZBQOSA-N 457.365 3.712 0 40 JHAB CC(=O)Nc1ccc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cc1 57774433 HNDFKJNTUOKCBK-SQJMNOBHSA-N 452.574 3.955 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3cccc(OC)c3)c(=O)c21 64817426 SISQTJRJXPLDLC-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccsc2c1=O 67205291 BHKZQDHBUOKJIN-UHFFFAOYSA-N 481.555 3.974 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2ccccc21 84311400 BTEXAVUFXUBSJH-OALUTQOASA-N 458.514 3.746 0 40 JHAB O=C(Nc1cccc2ccccc12)[C@@H]1[C@H]2O[C@@H](C(Br)=C2Br)[C@@H]1C(=O)O 100352242 YITMGKVFVZZHQI-UAXWRAGISA-N 467.113 3.878 0 40 JHAB CC(C)OC(=O)c1ccc(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)cc1 100984291 VFEYMKOGCTVGEW-HYFKJDSOSA-N 498.579 3.855 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101343440 FLIVQCAFHQDNDM-AFXVXQJMSA-N 470.916 3.857 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(Cl)cc2)cc1 140131633 CYSHXMYQLWBPIO-UHFFFAOYSA-N 457.939 3.581 0 40 JHAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 223292644 BUZBCYZZTNAYRG-YADHBBJMSA-N 450.564 3.662 0 40 JHAB COc1cccc(N(CCCC(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)S(C)(=O)=O)c1 223345237 ZLENEGXINUKAQC-OAQYLSRUSA-N 476.595 3.669 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 223470280 DJFQLUGVXUVRDI-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1F 223597526 NIQCXVCAVAJUEB-UHFFFAOYSA-N 461.559 3.637 0 40 JHAB C[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223724367 YHRORGKWIVLWRN-OAHLLOKOSA-N 454.539 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)(C)C)CC2)cc1 223740906 SPKZCDIKCNZYNF-UHFFFAOYSA-N 474.623 3.589 0 40 JHAB CSc1ncc(-c2nnsc2C(=O)OCc2ccccc2I)cn1 223856277 GOSQXJFNCJMODO-UHFFFAOYSA-N 470.317 3.679 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1C 223953829 LLTBJPOBGRMFKE-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB C[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1F)S(C)(=O)=O 225045609 TVMDZYJVSUGICV-LLVKDONJSA-N 454.936 3.791 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225240115 RIDCQTDTCQNWMH-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225531623 GRMOJYDDQKWQIH-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c(c2)OCO3)cc1OC 225541991 KFBDSFRVRPNEDY-ATVHPVEESA-N 452.488 3.904 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccc(NNC(=S)N[C@@H]2CCCC[C@H]2C)cc1 245267467 LXTBFSMZVZUETA-SMOSDQRPSA-N 476.716 3.744 0 40 JHAB COc1cc(-c2nc3sc(=Cc4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc(OC)c1OC 254491151 MDEOXYHGSNCTKK-UHFFFAOYSA-N 464.330 3.698 0 40 JHAB O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc2c(c1)OCCCO2 257220453 DKWQBKKEWWRRAS-AZGAKELHSA-N 452.551 3.627 0 40 JHAB CC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 261515706 QRKTXOUBZSDKCE-KFNRKDCVSA-N 451.607 3.857 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1OC 408561438 SLLVYRQDCPUMNV-AWEZNQCLSA-N 472.485 3.762 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)ccc21 408562589 CROTWFVOSXHPBJ-RUZDIDTESA-N 472.570 3.904 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408662700 XLSWFKRQNIOCCU-GFCCVEGCSA-N 481.730 3.646 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)cc1C 408668157 QYLNMEGBWLIAJQ-BMKACVANSA-N 472.541 3.964 0 40 JHAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ncc(C)s3)n2C)C(C)C)c1 409052249 GWHPSTMZKLJBPZ-QGZVFWFLSA-N 458.613 3.746 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 409074793 RQQPGYZXJDBCAI-FHXOWUIVSA-N 474.922 3.955 0 40 JHAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccccc2)C1=O 409219716 PJIVCIQTTIEANZ-VCHYOVAHSA-N 490.331 3.920 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(OCc2ccccc2)cc1 409411399 WEJROCJMDZZDQB-UHFFFAOYSA-N 497.592 3.520 0 40 JHAB COc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4ccc5c(c4)OCO5)C[C@H]2N(C)C3=O)c1 514290389 ZXYSZIVJJGTBDO-GJZUVCINSA-N 458.514 3.808 0 40 JHAB biogenic,in-vitro COc1ccc([C@@H](CNC(=O)N2CCCCC[C@H]2c2ccncc2)N2CCOCC2)cc1OC 515292392 NEGQOQDWQCNZOS-XZOQPEGZSA-N 468.598 3.799 0 40 JHAB COc1ccccc1C(=O)N1CC(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)C1 585091740 HOFGJBRFPMDDHF-UHFFFAOYSA-N 458.514 3.694 0 40 JHAB COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C([O])=C4O)cc3[C@H]2CO)ccc1O 1560411765 XJYPVPLFHBHHET-CRPXVTAWSA-N 481.433 3.518 0 40 JHAB O=C1NC(=O)/C(=C\c2ccc(OC(=O)c3ccccc3I)cc2)S1 1206691 HRZHCXIBSVJJKI-NTEUORMPSA-N 451.241 3.834 0 40 JHAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)cc1 2092920 ALEGXWNTABLZJX-LSYYVWMOSA-N 493.563 3.882 0 40 JHAB biogenic Cc1c(CCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12 2105579 SKIXMKPOJFKOBJ-IBGZPJMESA-N 455.532 3.551 0 40 JHAB biogenic CC[C@]1(C)Cc2c(sc3nc(SC)n4c(S[C@@H](C)C(=O)N5CCOCC5)nnc4c23)CO1 2445872 AGCUMSWCEQBUOK-LAJNKCICSA-N 493.680 3.642 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)CCCc2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 2624697 PYISDGUYAQPNHW-KRWDZBQOSA-N 478.574 3.987 0 40 JHAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 3372938 PWUUZHDQIPFBFY-UHFFFAOYSA-N 460.486 3.670 0 40 JHAB COc1ccc(-c2nnc(SCc3cc(=O)n4cc(C)ccc4n3)n2C[C@@H]2CCCO2)cc1 3446608 OBTDVUMBEBECFV-FQEVSTJZSA-N 463.563 3.741 0 40 JHAB COc1cc(OC)cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2OC)c1 3583450 HZFQUHXDVIRPHH-UHFFFAOYSA-N 496.541 3.525 0 40 JHAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccccc4)c(=O)n2C3)cc1 4277683 UZDVANWBUJCTOR-PKOBYXMFSA-N 458.518 3.760 0 40 JHAB biogenic,in-vitro CCCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)cc1 8432848 TXNPRRZCXAANPK-UHFFFAOYSA-N 452.507 3.918 0 40 JHAB CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)CCc2ccccn2)c1 8636212 MSSFPIKKCAPRBF-SXWKCWPCSA-N 453.656 3.810 0 40 JHAB biogenic,in-vitro CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(C)c2)c1C 8720427 FAKJMNMEMNYQHH-UHFFFAOYSA-N 453.568 3.535 0 40 JHAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 8746638 CNJOPKXFZMWABB-UHFFFAOYSA-N 480.977 3.826 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSC2=Nc3ccccc3[C@H]3CC=NN23)c1 9120309 GFUBTPJVAOQXKD-GOSISDBHSA-N 477.999 3.696 0 40 JHAB COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(S(=O)(=O)c3ccccc3)n2)c1 9129824 OYXNXPHBLPWPCH-UHFFFAOYSA-N 479.562 3.757 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1csc(NC(C)=O)n1)n2CC 9222561 YNMFFMRLRDZXFN-UHFFFAOYSA-N 467.642 3.794 0 40 JHAB Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@H](c1cccc(Cl)c1)C2 9287111 NLKRIJXIVUTFFS-QGZVFWFLSA-N 450.926 3.907 0 40 JHAB COc1ccc(Br)cc1CN(C)CC(=O)N[C@H](c1ccccc1)c1nccn1C 9313675 ZFTVVWMLBWMFAH-OAQYLSRUSA-N 457.372 3.529 0 40 JHAB C[C@H](NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 9377802 OEQYEXNWFXLRCH-SBNSQYLKSA-N 463.607 3.922 0 40 JHAB CCOC(=O)CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccccc1 9428650 JRXACUBMMOZAPW-GOSISDBHSA-N 459.955 3.624 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2cc(Cl)c(OC)c(OC)c2)c1 9491058 VHSCLYAZLBCLSI-UHFFFAOYSA-N 469.991 3.706 0 40 JHAB O=C(c1cccs1)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1 9501092 AMVWUCCZZJHIIC-UHFFFAOYSA-N 457.559 3.653 0 40 JHAB Cc1oc2cc(O[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1c(F)cccc1Cl 9603495 SXFJYQCBZNGRDM-ZIAGYGMSSA-N 493.940 3.632 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-n2cccc2)cc1OC 9707896 CLSCMFXUKXAITL-UHFFFAOYSA-N 467.526 3.869 0 40 JHAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 9834930 IXOGNNJMMWMOMF-QFQXNSOFSA-N 477.467 3.899 0 40 JHAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 11582724 KVONAZNWBIRCSZ-QFIPXVFZSA-N 490.021 3.911 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1 12644779 YNBGKKDYQCSIES-DVECYGJZSA-N 498.649 3.970 0 40 JHAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc2ccccc2c1 12697966 WAIXCFNJQLTSOG-MRXNPFEDSA-N 478.039 3.738 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)N(CC)CC)CC2)cc1 12751454 FKJBZKCEWVKBSI-VWLOTQADSA-N 487.666 3.685 0 40 JHAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H](C)CC)cc1 12815835 NUDGBMIDWKJLPO-QGZVFWFLSA-N 462.568 3.883 0 40 JHAB CCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 12998260 XZBWVVCSUCVQOG-OAQYLSRUSA-N 458.580 3.516 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13029443 JUEQCBYCFWMAHW-RLWLMLJZSA-N 475.593 3.547 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 13494503 HUANAKOPAVLNJY-IRLDBZIGSA-N 468.602 3.801 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1 13507942 DCBBSOUBYKAAFI-XMMPIXPASA-N 478.524 3.767 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(OC(F)F)cc2)NC(=S)N1c1ccccc1 13684303 CUMODTAOJFPLAW-FQEVSTJZSA-N 459.518 3.857 0 40 JHAB C[C@@H](O)Cn1c(SCC(=O)NCCC2=CCCCC2)nc2ccc(Br)cc2c1=O 14094837 UNTFRYJPNCLFIS-CQSZACIVSA-N 480.428 3.639 0 40 JHAB CC(C)[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1)c1ccc2c(c1)OCCCO2 14167775 JEAAEFAATNKKLQ-AREMUKBSSA-N 481.593 3.718 0 40 JHAB CCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OC 14240818 UYYJHFYGQPXXFI-UHFFFAOYSA-N 466.987 3.511 0 40 JHAB O=C(OCc1sc2ccccc2c1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14254815 COPUEGWPQUIYKM-UHFFFAOYSA-N 451.953 3.933 0 40 JHAB COc1cc(-c2nnc(COC(=O)Cc3csc(-c4ccccn4)n3)o2)cc(OC)c1OC 14897498 JWLSQQOWNCQLPI-UHFFFAOYSA-N 468.491 3.567 0 40 JHAB Cc1cccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)c1 15728294 ZMOGPDHHTDTQSG-AREMUKBSSA-N 460.555 3.773 0 40 JHAB CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 16007397 RJYNYXRVPJSOJH-ZOJNDGCKSA-N 453.473 3.783 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21 16010046 YWNYZYIBJDIZLN-WYNJNVBPSA-N 451.526 3.888 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1 16422532 OFEVJMQQCKQXCL-INIZCTEOSA-N 466.504 3.507 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20011209 KWTAATTZSQFXPX-LJQANCHMSA-N 498.601 3.781 0 40 JHAB C[C@@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O)c1cccc(Br)c1 20014246 UVESXTCDVOMFCU-CYBMUJFWSA-N 459.793 3.742 0 40 JHAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1CCCN1CCOCC1 20308125 RITGCYDQZWKXET-OAQYLSRUSA-N 456.901 3.853 0 40 JHAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 20450494 ZJGYSWOMDIUMCY-INIZCTEOSA-N 499.004 3.613 0 40 JHAB COc1cc(-c2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCC5)o2)cc(OC)c1OC 20894406 XEMSCDIVRAPEBM-UHFFFAOYSA-N 472.548 3.841 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccc2c(c1)CCCC2 22457489 JXUZGYHTSVMXPO-UHFFFAOYSA-N 477.630 3.973 0 40 JHAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)c1ccc(F)cc1 22537447 ITTIIHTVENDMES-OAHLLOKOSA-N 454.951 3.910 0 40 JHAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22793854 JVSPDWLCETWFHV-IBGZPJMESA-N 455.562 3.590 0 40 JHAB CCOC(=O)Cc1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1 24755714 NIHXLVKEQRYQFT-UHFFFAOYSA-N 480.377 3.865 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCCc3cc(OC)ccc31)n2C 24875322 GMZRBSMAPCPRMD-UHFFFAOYSA-N 484.622 3.524 0 40 JHAB Cc1cc2nc(C)c(CCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)c(C)n2n1 25869803 XDBPXDNCJIRJKQ-UHFFFAOYSA-N 469.611 3.709 0 40 JHAB CC(=O)N[C@@H](Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1)C(Cl)(Cl)Cl 26770591 SALJNSMVLJFNGS-FJJYYWMZSA-N 482.776 3.668 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC[C@@H]4CCCO4)cc3c2)cc1OC 28208915 VOTMXDXXMFGRNH-KRWDZBQOSA-N 490.603 3.652 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1 33326541 KVRSHXPLYPAIMG-SFHVURJKSA-N 472.009 3.904 0 40 JHAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1 35392595 ZDWRNKXDLCQXOT-UHFFFAOYSA-N 492.601 3.796 0 40 JHAB Cc1nc2c(C(=O)NCc3c(F)cccc3F)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 35683025 XXDKGAVEGSSYQJ-CQSZACIVSA-N 486.500 3.568 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(CC(=O)N3CCOCC3)c12 39556518 NQIXNSMNLKDIFH-KQWNVCNZSA-N 488.613 3.667 0 40 JHAB COC(=O)CCNC(=O)c1ccc(NC(=O)NC2(c3cccc(Br)c3)CCC2)cc1 40158664 OGDLGGLCOZRCEG-UHFFFAOYSA-N 474.355 3.943 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41024921 SGOUDJYTEQPSRV-LJQANCHMSA-N 469.563 3.553 0 40 JHAB CCOc1ccccc1-c1noc(Cn2c(=O)n(-c3cccc(F)c3)c(=O)c3sccc32)n1 48987044 CCDCAEAOJAQVGZ-UHFFFAOYSA-N 464.478 3.850 0 40 JHAB COC(=O)c1cccc(COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)c1 49543677 LOBOCOJHSZVFBN-UHFFFAOYSA-N 465.502 3.581 0 40 JHAB biogenic CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642419 YXZSPRRMPJPCQK-DEOSSOPVSA-N 490.608 3.940 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 58582389 UJQWCFOTNUGBDH-HXUWFJFHSA-N 479.602 3.696 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)cc1 67673595 YDBCYJCGPLHKOB-UHFFFAOYSA-N 483.977 3.642 0 40 JHAB CCCCn1c(=O)c2c(nc(Br)n2CCCNc2cc(Cl)ccc2C)n(C)c1=O 96306503 YKEOSIJGOABUMP-UHFFFAOYSA-N 482.810 3.923 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN([C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)C3 100792877 NUYQEQXKQJHZEO-HXUWFJFHSA-N 454.324 3.629 0 40 JHAB biogenic COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 101467364 OSDOHGCCAJCEIL-AFXFGAOOSA-N 476.529 3.579 0 40 JHAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)nc12 102933974 OJCVPOQBIRWSET-GPHNJDIKSA-N 457.555 3.945 0 40 JHAB COc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 223497758 KMIQJBGBFBBMTN-LJQANCHMSA-N 468.575 3.819 0 40 JHAB COc1ccccc1CNC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(C)cc2)c1 224784264 JCTKOJGNSWCMFS-UHFFFAOYSA-N 468.575 3.763 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224795439 SXIPXWJIOCJPOB-XMMPIXPASA-N 457.640 3.760 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225045554 FZOUWFCUUHHKIF-RTBURBONSA-N 494.057 3.601 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225649764 SQUYBGPGJSBLPZ-AUSIDOKSSA-N 491.629 3.622 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1nc(Cc3ccc(F)cc3)n[nH]1)C(=O)CO2 257204116 ATCHPFQQBKRQNV-HXUWFJFHSA-N 491.567 3.921 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C2(C)CCN(C(=O)c3cccc(F)c3)CC2)CCN1C 257231897 GIQHIUNGCDFSOU-QFIPXVFZSA-N 453.558 3.592 0 40 JHAB O=C1O[C@@]2(CCCN(C(=O)c3ccccc3CN3CCOCC3)CC2)CN1Cc1ccccc1 257274781 NMQCQLQXWAIZSJ-HHHXNRCGSA-N 463.578 3.536 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)c2ccccc21 257303326 SGSZXNYOJUFSHM-SFHVURJKSA-N 464.953 3.978 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C)C2)c1 408556215 ZPNDLNBOVLYXJO-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408969192 IVRRPMAJKZXCHF-UHFFFAOYSA-N 459.312 3.767 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409328568 XTBVGNOMMDMTQM-UHFFFAOYSA-N 459.959 3.872 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN(C)C)Cc3ccccc31)N2Cc1ccncc1 643578521 XLDWUNKSXZHXOA-RPBOFIJWSA-N 477.653 3.542 0 40 JHAB CC[C@@H](NC(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1)c1cccc(S(N)(=O)=O)c1 1154583764 OEVOEVYYIDVLQL-LJQANCHMSA-N 456.568 3.854 0 40 JHAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S 1073363 OKKHDSCMPVTYFR-KRWDZBQOSA-N 461.971 3.704 0 40 JHAB Cn1c(Cn2cnc(Cl)c2Cl)nnc1SCCS(=O)(=O)c1ccc(Cl)cc1 2155618 VJTZIOJJYIISDO-UHFFFAOYSA-N 466.803 3.586 0 40 JHAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C[C@H](O)c3ccccc3)CC(=O)N21 2160440 UQOQJTHQERXYQB-QONNDPFASA-N 481.552 3.595 0 40 JHAB biogenic CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2cc(S(N)(=O)=O)ccc21 3432672 LZFFKOYJFMUUJP-UHFFFAOYSA-N 498.638 3.595 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1OC 3468693 SOOYELJWGMLGJN-UHFFFAOYSA-N 454.339 3.714 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 8400723 YMZBQSBVFNQJSC-BXUJETTOSA-N 472.494 3.831 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 8584106 MQNVJFPUBRZDJQ-DEOSSOPVSA-N 480.613 3.836 0 40 JHAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)c1 8589149 HWJBYAJZMZPRKA-UHFFFAOYSA-N 497.507 3.942 0 40 JHAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)c1 8670386 TVDQAEOUZNVRQA-UHFFFAOYSA-N 451.592 3.639 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1 8899600 ZLGCXUGSERSWAM-UHFFFAOYSA-N 492.041 3.876 0 40 JHAB COc1cccc([C@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)N2CCCC2)c1 8940765 SUJRHMFITZLDOH-VWLOTQADSA-N 468.557 3.961 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)sc(C)c1C 9057891 OUMJAPLVIIHFSJ-HNNXBMFYSA-N 487.603 3.771 0 40 JHAB O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9076846 UWWSPQFYEUIXJV-QHCPKHFHSA-N 451.617 3.742 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c3c(nc4ccccc24)CCC3)NC(=O)N[C@H]1c1cccs1 9126028 IGDHEMDUKFAYHZ-QFIPXVFZSA-N 477.542 3.813 0 40 JHAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)CC1=O 9199636 MCVAKEODQLIYCC-MRXNPFEDSA-N 452.536 3.891 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2cc3c(cc2Cl)OCO3)c2ccc3c(c2)n(C)c(=O)n3C)cc1 9235969 KKMYWHLPCZNUCF-UHFFFAOYSA-N 499.976 3.963 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 9253521 NNDXVBOSPHMSMQ-IBGZPJMESA-N 496.585 3.848 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc1 9253597 SHGNELYFJMAIHX-NSHDSACASA-N 494.545 3.661 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@@H](c3ccccc3)C2)c1 9382453 PLSLSVYFUMMOEL-XMMPIXPASA-N 499.614 3.997 0 40 JHAB CCN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 9405088 WWHHTSNWOFJNJE-UHFFFAOYSA-N 482.971 3.676 0 40 JHAB CCOc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1 9415459 PSOHDHKFWXOMLH-UHFFFAOYSA-N 465.535 3.938 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)cc2NC1=O 9477926 OFLILTUCADFNFV-NSHDSACASA-N 452.517 3.545 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)c1ccccc1 9739730 AJXNCACYRICWMK-QSAFDGGLSA-N 462.550 3.617 0 40 JHAB O=C(Cn1cc(C(F)(F)F)ccc1=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9884555 XUBCJUNLZCQCTD-UHFFFAOYSA-N 450.438 3.933 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10338786 ACYRJHYPCHGZDC-HNNXBMFYSA-N 482.002 3.672 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3cccc(SC)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996912 VGMLPMMJVNDZSP-KRWDZBQOSA-N 457.577 3.893 0 40 JHAB CSCC[C@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)O 12296474 QCIRGEIYCQXWBQ-IBGZPJMESA-N 473.591 3.994 0 40 JHAB biogenic CNC(=O)c1ccc(CN(C)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 12331877 YKUBEXUOMYPBDF-LJQANCHMSA-N 452.605 3.979 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1 12479424 UKCKQVYJAUQZOS-QFIPXVFZSA-N 493.633 3.679 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 12486580 ITJLOLFJOUOIDB-BVAGGSTKSA-N 489.572 3.642 0 40 JHAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc21 12508431 ULTXDLRMSCYLNE-QGZVFWFLSA-N 463.559 3.887 0 40 JHAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 12756205 MLIAAGDTCCVTNA-NBGIEHNGSA-N 480.996 3.660 0 40 JHAB O=C(NCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12758371 UAUIHOXJCNSWPX-UHFFFAOYSA-N 455.502 3.879 0 40 JHAB COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)cc(OC)c1 12776022 NQQKXUXBYZQCAF-UHFFFAOYSA-N 468.531 3.716 0 40 JHAB COc1ccc(C(=O)OCCOc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCCC[C@@H]1C 12818669 KPVFUNDOCYGKBB-KRWDZBQOSA-N 475.563 3.697 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 12876661 LUXCMHVGVSOTBV-BVAGGSTKSA-N 491.931 3.742 0 40 JHAB COc1ccccc1-c1cc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)on1 12897986 VCDBDHSHMSKNOY-UHFFFAOYSA-N 481.496 3.876 0 40 JHAB Cc1cccc(-c2nnc(SCc3nnc(-c4ccccc4Br)o3)n2CC(N)=O)c1 12972562 HNOBLRQCDQXCQZ-UHFFFAOYSA-N 485.367 3.844 0 40 JHAB C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2 13001994 CLLZJYFRFLYCIX-HOSRBBHYSA-N 457.537 3.637 0 40 JHAB COc1ccc(NC(=O)C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)cn1 13131501 DCIWTESJCKSIKI-LJQANCHMSA-N 463.918 3.931 0 40 JHAB NC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 13164189 KWWLSKCNMUGMRT-SFHVURJKSA-N 479.587 3.972 0 40 JHAB COc1cc(C(=O)NCCNc2nc(C)nc3sc4c(c23)CCCC4)cc(OC)c1OC 13502668 HQBKYDUIVSNWGR-UHFFFAOYSA-N 456.568 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2ccccc2)cc1OC 13675976 MKJKAYVMRKMVNM-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716557 FGBDYMWUBRRQIR-QFIPXVFZSA-N 464.031 3.850 0 40 JHAB COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccccc2Cl)cc1OC 13729481 PUDFAKUARHSPGY-UHFFFAOYSA-N 450.004 3.888 0 40 JHAB CC(C)N(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1cc(Br)ccc1=O 14124158 UOCWYRPTPLULOB-UHFFFAOYSA-N 474.277 3.505 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 14182737 FATMRFVAKBJDKZ-NRFANRHFSA-N 469.586 3.635 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)c1 14246056 YOOIZDYFWCLXBX-XMMPIXPASA-N 485.650 3.745 0 40 JHAB Cc1sc2ncn(CCC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)c(=O)c2c1C 14852877 ZFFJGSUJVGRAIH-UHFFFAOYSA-N 469.592 3.550 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)S(C)(=O)=O)cc1 15019665 FKQQTYPEVWYGGB-UHFFFAOYSA-N 494.042 3.782 0 40 JHAB COc1cc(Br)c(CC(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC 17893977 MYCSZHVFQLRSJI-UHFFFAOYSA-N 452.301 3.582 0 40 JHAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(NCCCN3CCOCC3)c2cc1OC 20171588 GUEZCQOOEUTMJF-UHFFFAOYSA-N 482.581 3.856 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 20444327 OTVFKKCVIQSWDH-RQXXJAGISA-N 460.292 3.564 0 40 JHAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 20455699 GTNYNMMYBZUCCN-CYFREDJKSA-N 450.560 3.970 0 40 JHAB CSc1ccc(CNC(=O)COc2cc(C)nc(N3CCN(c4ccccc4)CC3)n2)cc1 21360960 KZLMXDNEFWIMMQ-UHFFFAOYSA-N 463.607 3.529 0 40 JHAB COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253561 HMORBQZNVJMHHY-UHFFFAOYSA-N 498.557 3.709 0 40 JHAB CC(=O)N1C[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3F)c2)Oc2ccccc21 22744037 ZSIKWOCXQZZFEH-QFIPXVFZSA-N 483.521 3.688 0 40 JHAB Cn1c([C@@H]2COc3ccccc3O2)nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1=S 22934688 AHSKFRNIPMBQAK-NRFANRHFSA-N 472.014 3.892 0 40 JHAB COc1ccc(CNC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 23126167 JNFYERDDGDGSFB-UHFFFAOYSA-N 450.882 3.544 0 40 JHAB COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 24192925 INFOIKQJZUFEFM-VWLOTQADSA-N 492.572 3.695 0 40 JHAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)c(C)n1C 25562650 LBSPJJICDRZVAN-UHFFFAOYSA-N 498.674 3.518 0 40 JHAB C[C@H](OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 25797512 KXNGKBGNXLFFFS-SFHVURJKSA-N 487.512 3.501 0 40 JHAB Cc1cc(N2CCN(C(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)nc(C(C)C)n1 27017189 COBHGBHMQFOJLU-FQEVSTJZSA-N 450.587 3.501 0 40 JHAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 28207018 GVQJIICBKSPBNG-INIZCTEOSA-N 450.516 3.865 0 40 JHAB CCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl 28294027 AYMXTRYRAJLBOP-ZDUSSCGKSA-N 454.811 3.679 0 40 JHAB CN(Cc1nc2ccccc2[nH]1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 30659481 ZEXXXFJIFUSWGT-UHFFFAOYSA-N 455.547 3.956 0 40 JHAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)c(C)c1 32623775 KKEPYANIZUJSTL-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c1C 32640332 KMCGPVUDTIATMY-RBUKOAKNSA-N 464.012 3.670 0 40 JHAB CC(C)n1ncc2cc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cnc21 32865805 QNCQZSDGZATDPF-UHFFFAOYSA-N 493.545 3.837 0 40 JHAB CCn1c(CCC(=O)N[C@H](c2ccc(C)cc2)C(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21 40015907 WUISFDAKHCVIOR-JOCHJYFZSA-N 496.555 3.967 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)c3cccc(Br)c3)nc2s1 41078111 QFANACHJCNIXJJ-UHFFFAOYSA-N 455.337 3.819 0 40 JHAB COc1ccccc1N1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc(C)cc3)no2)CC1 57486857 KVRZOSLVHXETDA-UHFFFAOYSA-N 457.534 3.871 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1OC 67237304 JIIJYQZRFPOMAK-UHFFFAOYSA-N 496.564 3.630 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N(C)c5cccc(C)c5)c(=O)n4ccn3n2)cc1 67290760 XXPNEHNTTKDVRY-UHFFFAOYSA-N 484.560 3.961 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 67292040 XWJJXKCUZVRULX-UHFFFAOYSA-N 481.508 3.993 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1cc(F)cc(F)c1 67318706 XDQZRZPPULYWGS-UHFFFAOYSA-N 473.439 3.708 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3Cl)c2=O)c1 67694958 ZSTWHUARDXJENK-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@@](CNC(=O)C(F)(F)F)(COCCOCc2ccccc2)C1 91302557 UOBIPJFJNMAAPI-QFIPXVFZSA-N 474.520 3.916 0 40 JHAB in-vitro CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 96306284 FMHQJXGMLMSMLC-HAHWEEAISA-N 478.659 3.610 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 100395391 PSVROQUSGWSVJL-JQOWZUPLSA-N 458.358 3.611 0 40 JHAB CC(C)(C)C(=O)/C=c1/s/c(=C\c2cccc3ccccc23)c(=O)n1CC(=O)NC1CCCCC1 102959204 LPWFIHHKQCEYSF-VIXPEKOKSA-N 476.642 3.736 0 40 JHAB CC(=O)Nc1c(O)n(-c2ccccc2)c(SCC(=O)Nc2cccc3ccccc23)nc1=O 103105769 OKPZIYYCFOELNX-UHFFFAOYSA-N 460.515 3.781 0 40 JHAB C[C@H](OC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)C1)C(=O)Nc1ncc(Cl)cc1Cl 104812842 JJJICDVXLTVPOQ-CKENWRIRSA-N 456.370 3.932 0 40 JHAB CC[C@@]1(c2ccc(NC(=O)Cc3csc(NC(=O)c4ccccc4F)n3)cc2)CCC(=O)NC1=O 108820471 QRQIWZPIVMDTMF-VWLOTQADSA-N 494.548 3.800 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 222890015 WJAYDZHOUOIPQC-JOCHJYFZSA-N 456.583 3.977 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1ccc(OC)cc1)S(=O)(=O)c1ccccc1 223474068 CIKSQKWSCBYKLY-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1 223506897 PWXYTDHPWNRLIS-UHFFFAOYSA-N 488.993 3.877 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC(c1ccccc1)c1ccccc1 224321396 IDQBFQMTHOKZLH-UHFFFAOYSA-N 494.613 3.555 0 40 JHAB CCc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 224732459 WVLQFMLKEMEDGV-AWEZNQCLSA-N 460.581 3.569 0 40 JHAB COc1cccc(N(CCCC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)c1 224970178 VCLJCVHBWBBQPU-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(C)c1 225265308 RFLJRRZLYFSIAE-RPWUZVMVSA-N 479.606 3.600 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 225472671 YDFSATHEPBIAET-LJQANCHMSA-N 494.057 3.828 0 40 JHAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cccc(C)c1)S(C)(=O)=O 225482924 KKQIJSVQLYIXFN-GOSISDBHSA-N 460.581 3.705 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)s1 225700513 JRGOMQCZGPHUAU-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@H](Cc2cccc3cccnc23)C1 257268833 MNJYVDUFAWQOBA-LJQANCHMSA-N 458.518 3.837 0 40 JHAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc4c(c3)ncn4C(C)C)C2)c2cnccc2n1 257297174 RGFHSSCXAPBCMC-MHZLTWQESA-N 472.593 3.972 0 40 JHAB Cc1nc(CN2CC[C@H](NC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)cs1 306137035 QJQRJCRGMYURLU-FQEVSTJZSA-N 456.593 3.587 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3C)C(=O)[C@@H]2C1 408639305 FOTKHILWBQNMOC-ACIOBRDBSA-N 472.541 3.795 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 408665043 SGWKKBJJZRQHKU-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409121228 XJAPLVFKISMSOE-PVGUKEHMSA-N 485.514 3.960 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(Cl)c2)cc1 409177336 DTHMQMDYICKRPB-UHFFFAOYSA-N 488.949 3.954 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cscn2)CCO1 585286631 PMOKWDPIQTZVEP-VWLOTQADSA-N 483.565 3.621 0 40 JHAB Cc1cc(S(=O)(=O)N2CCC[C@]3(CCCN(Cc4ccnn4C)C3)C2)c(C)cc1Cl 2056223614 WGTDXVORQFWZSF-QFIPXVFZSA-N 451.036 3.757 0 40 JHAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC 915964 MYGCQHVXOOZUPT-UHFFFAOYSA-N 454.552 3.884 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1Cl 941700 PXHREDBENBGZOK-OAQYLSRUSA-N 462.889 3.729 0 40 JHAB CC(C)N1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S 1310389 YAFBAIYOHXEBOU-VHEBQXMUSA-N 455.536 3.791 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N(CCCO)C[C@H](O)Cn1c2ccccc2c2ccccc21 1820150 SNEKGXNPSKPFKS-IBGZPJMESA-N 472.994 3.882 0 40 JHAB Cc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 2645567 VAQVGJNIGXGURP-UHFFFAOYSA-N 478.570 3.941 0 40 JHAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 2690987 XOGBUPDGIASPPJ-UHFFFAOYSA-N 490.537 3.764 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1cccs1 2712444 ZBWARABPPZWCEX-UHFFFAOYSA-N 470.363 3.704 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)c(OC)c1 2723516 PZNNWJLOQSAZPX-UHFFFAOYSA-N 486.550 3.571 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)n2N)cc1 3271209 FLZMMHZPRDLKSX-UHFFFAOYSA-N 492.527 3.554 0 40 JHAB O=C1CN(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)c2ccccc2N1 3340586 NMXOKLHJCMERMR-JOCHJYFZSA-N 499.552 3.857 0 40 JHAB O=C1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c2ccccc2N1 3370921 SRBRJZVDPGSGKX-UHFFFAOYSA-N 460.494 3.546 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCSc4ccc(F)cc43)C2=O)c(C)n1C[C@H]1CCCO1 3491528 KKLUPQQDUANVJJ-OSPHWJPCSA-N 471.554 3.549 0 40 JHAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccc(F)cc1 3632407 PNSOIKKBSHTXLU-UHFFFAOYSA-N 498.565 3.532 0 40 JHAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 3636427 ZKWRDNKCJWYJJL-JOCHJYFZSA-N 476.595 3.960 0 40 JHAB Cn1c(CCC(=O)N[C@@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6143026 UGCLKPOPLKVWOX-JOCHJYFZSA-N 480.634 3.874 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1C 8430645 POZGKQYLPIMMGE-HXUWFJFHSA-N 492.649 3.538 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(OC)c(OC)c3)sc2c1 8790483 GAIVNRHPJRFOPB-UHFFFAOYSA-N 463.581 3.525 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)cc1OC 8810642 ZHXMKNWREBLVSL-UHFFFAOYSA-N 476.501 3.755 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9112995 LDGPRGCSNPZGKT-UHFFFAOYSA-N 496.589 3.557 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(C)n1Cc1ccco1 9284003 RSOKMCKSTRKWEK-QMTYFTJSSA-N 483.565 3.609 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 9315412 RODILGTZMUKMKU-MCMMXHMISA-N 454.577 3.661 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)Nc3ccc(N4CCOCC4)cc3)nc3ccccc32)cc1 9336850 DOBCFVKHGIUAKY-UHFFFAOYSA-N 484.556 3.802 0 40 JHAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F 9396674 HLUOBBACYWZQKX-GFCCVEGCSA-N 456.442 3.669 0 40 JHAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(F)cc4F)nn23)cc1OC 9415419 YKTVXIXUQJGVRT-UHFFFAOYSA-N 457.462 3.818 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccncc3)o2)cc1 9428102 LRDXNMJLHOSDGO-UHFFFAOYSA-N 463.519 3.595 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9428585 MQNFPSZYJIYOGD-WZYRSQIMSA-N 488.906 3.996 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c(C)n1CCc1ccccc1 9442751 GLMKPXYOIZUSRK-CLYVBNDRSA-N 479.577 3.574 0 40 JHAB CCCn1c(CSc2nc3ccccc3o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9672234 ZZXBARKLJYMHQK-UHFFFAOYSA-N 472.592 3.901 0 40 JHAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 9747412 QQJSQZJNOZAWGY-SFHVURJKSA-N 484.405 3.682 0 40 JHAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O 9834936 GQXWCRRUMVXXPR-DEOSSOPVSA-N 456.493 3.751 0 40 JHAB O=C(Nc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9873050 SPDIAXYALXFQIL-UHFFFAOYSA-N 450.516 4.000 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(c2ncccn2)CC1 9952573 SRCPNNQWNIKTJK-UHFFFAOYSA-N 483.667 3.667 0 40 JHAB COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1 9973643 FPZAAPQIEQNJTN-PKTZIBPZSA-N 491.496 3.786 0 40 JHAB CN(CCCNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Cc1ccccc1 9982838 LQKYWVCLQVLZMS-UHFFFAOYSA-N 464.566 3.902 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10359355 FBZYKCDTWSVKTE-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB Cc1nn(C)c(C)c1CC(=O)Nc1nc(-c2ccc(I)cc2)cs1 10825111 SYDWTVCOUNILQC-UHFFFAOYSA-N 452.321 3.946 0 40 JHAB COc1cccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@@H]2CCS(=O)(=O)C2)c1 11917563 UUEWTMXTESGCCL-GOSISDBHSA-N 460.939 3.833 0 40 JHAB CN(C)S(=O)(=O)c1ccc2[nH]c(CN3CCC(c4nc5ccccc5s4)CC3)nc2c1 12548164 ZVSNYNHBHYUKMP-UHFFFAOYSA-N 455.609 3.803 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N1CCN(c2ccccc2F)CC1 12564824 FFRASDZKNJLBRG-SFHVURJKSA-N 453.461 3.996 0 40 JHAB COc1ccc(C(=O)NCCN(C)c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1 12612861 GTOBAOVVVZLHPR-UHFFFAOYSA-N 453.564 3.671 0 40 JHAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 12759661 GXPSRCCUXQRDJA-LLVKDONJSA-N 461.765 3.668 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12797900 ZBJKQZVVDCVYGI-QHCPKHFHSA-N 453.564 3.764 0 40 JHAB Cc1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1 12819020 NOBMJZQKKZTPOL-ZDLGFXPLSA-N 492.384 3.884 0 40 JHAB O=C(CN1CCC[C@H](C(=O)Nc2ccccc2)C1)Nc1ccc(I)cc1 12975592 VNRVNNVVLJYSQC-HNNXBMFYSA-N 463.319 3.580 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4nc3N3CCCC3)cc2)CC1 12988286 OHVVVGXZRXIMNS-UHFFFAOYSA-N 479.606 3.903 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc(C)c1C 13075946 ZSDMFCMAXHQOFK-HNNXBMFYSA-N 462.549 3.526 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ncnc2sc(-c3ccccc3)cc12 13147552 QVMQTRNSBHZYBD-UHFFFAOYSA-N 482.587 3.935 0 40 JHAB Oc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496441 TVWQPJPNNJXBSZ-DEOSSOPVSA-N 483.601 3.948 0 40 JHAB Cc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1 13501650 VOYNZDWGDIGDMK-UHFFFAOYSA-N 454.527 3.659 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506672 VTLHYLJIKSRPGS-VWLOTQADSA-N 493.560 3.748 0 40 JHAB COc1ccc([C@H]2CC(=O)N(c3ccc(Br)cc3)C3=C2C(=O)OC3)c(OC)c1OC 13567570 KZAAEMFAZFYFGH-OAHLLOKOSA-N 474.307 3.806 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccccc2C(=O)OC)cc1)S(=O)(=O)c1ccccc1 13584985 ABFOVVLUNXFMOD-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB CCN(c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 13585020 BPMYATMAKQMIED-UHFFFAOYSA-N 479.602 3.629 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2ccc(Oc3coc4cc(OC)ccc4c3=O)cc2)CC1 13720168 PJYZZWZOXATPCW-UHFFFAOYSA-N 452.463 3.508 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)nnc1-c1cccnc1 14157433 RPFBHRQEHFVPQZ-INIZCTEOSA-N 450.593 3.985 0 40 JHAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 15671147 JAZZWBGWFQZOPO-QHCPKHFHSA-N 489.528 3.959 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cccc2ccccc12 15996123 RWSWEWMKANHCQA-MSZDEVHKSA-N 457.917 3.924 0 40 JHAB COc1cccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5ccco5)nn34)c(C)o2)c1OC 16844132 ZWQHXZGMSAOVMB-UHFFFAOYSA-N 465.491 3.951 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 17026584 IXXYXBDNFJWOOE-UHFFFAOYSA-N 472.588 3.946 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 19822939 PIVADSXOPNDFKZ-FQEVSTJZSA-N 478.662 3.860 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1F 20007504 CVDDJLDUVBNBAJ-HXUWFJFHSA-N 460.502 3.810 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 20493818 UQHMQFGIYQKEDP-UHFFFAOYSA-N 460.559 3.936 0 40 JHAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccccc3)nc2s1 21016894 YLZGIEDTAHOGHQ-UHFFFAOYSA-N 492.557 3.868 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 21577200 VQLAJRMMMTWOIL-RUZDIDTESA-N 455.562 3.590 0 40 JHAB CCCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(O)c4ccccc4n3)CC2)cc1 22053212 AVVNFZVTAQXAJD-SFHVURJKSA-N 454.596 3.746 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)Cn1nc(-c3cccs3)c3ccccc3c1=O)CC2 22183857 LXAJTHBXURTCJW-UHFFFAOYSA-N 461.543 3.727 0 40 JHAB Cc1ccccc1[C@@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 22518712 QMMIJNZMKNVJCA-CLOONOSVSA-N 480.586 3.827 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(OCC)cc3)CC2)sc(C(C)=O)c1C 22787895 XQAMWLBEITVWSH-UHFFFAOYSA-N 487.622 3.591 0 40 JHAB CCOc1ccc(CCNC(=O)COc2ccc(I)cc2)cc1OCC 23053440 WEUIRUDKOKFUPY-UHFFFAOYSA-N 469.319 3.826 0 40 JHAB C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(OCC(F)(F)F)cc1 23766487 WIMWBGDEQYQALX-GFCCVEGCSA-N 459.262 3.825 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NC1CCCC1 23983390 FZAXDZSHBQLGMA-CQSZACIVSA-N 458.955 3.818 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(C)cc3=O)CC2)cc1 24119028 BRUXDAOWCBWIHF-UHFFFAOYSA-N 486.494 3.526 0 40 JHAB O=C(c1ccc(Br)cc1F)N1CCN(Cc2nc(-c3cccs3)no2)CC1 24209335 GQRFEDPQRVPDLF-UHFFFAOYSA-N 451.321 3.658 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1 24357662 VMEWKAVGXUFQSH-ILBGXUMGSA-N 499.523 3.706 0 40 JHAB CCc1sc(C(=O)NCC(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)cc1C 29513421 XITZGCKKIOLMJX-UHFFFAOYSA-N 452.561 3.557 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 30861188 SNMRDEORFALVGA-IBGZPJMESA-N 468.575 3.918 0 40 JHAB Cc1ccc(-n2ncc([C@H](C)NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C)cc1 31563230 CMZIMXUYSGIMTO-SFHVURJKSA-N 452.580 3.765 0 40 JHAB Cc1ccc2c(c1)[C@@]1(S[C@H](C)C(=O)N1c1ccc(Cl)cc1)C(=O)N2CN1CCOCC1 31793188 LQZDBBBPGBJKRF-WAIKUNEKSA-N 457.983 3.606 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)c(C)c1 32639986 NNCHDGDRFKWCSE-FPOVZHCZSA-N 457.621 3.634 0 40 JHAB O=C(COc1ccc(F)cc1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 32736226 FNEBPNCTCJANIL-UHFFFAOYSA-N 484.578 3.575 0 40 JHAB COc1ccccc1NC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1C[C@H](C)O 32947250 NTFUYVZDKPDSOX-STQMWFEESA-N 492.395 3.668 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)cc1 32996034 KMGHRSPRJOKLMC-UHFFFAOYSA-N 477.546 3.554 0 40 JHAB COc1ccc(CNC(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)cc1OC 33282495 HJVQSSXKTNYXDO-UHFFFAOYSA-N 474.565 3.534 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325729 ZFODUAOBGYJCEZ-HSZRJFAPSA-N 496.608 3.628 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1C 33706712 AWOZXPPGKITWAF-UHFFFAOYSA-N 455.559 3.528 0 40 JHAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O[C@@H](C)CC 33722110 ZMOYETQBZIXQFZ-LWLPBDFMSA-N 487.465 3.643 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc(F)cc1F 35587825 OTEJNLGKFJIYGA-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Br)cc2)cc1C 39986187 CISQCDXJHGKRLL-UHFFFAOYSA-N 455.374 3.806 0 40 JHAB CCc1nn2c(ncc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccccc1 40387929 UNKMJYSWMIDPJE-UHFFFAOYSA-N 499.527 3.683 0 40 JHAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 40388650 YWSNOBZTGRVLBX-GVXVVHGQSA-N 497.905 3.989 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 44848905 HYWMLZQKBOHVCE-FQEVSTJZSA-N 458.624 3.937 0 40 JHAB COc1cc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC 56945724 VJLBLFIKWJKCKE-NRFANRHFSA-N 483.540 3.738 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccc(F)cc1Cl 67218743 AFBYMERUIQOQLK-UHFFFAOYSA-N 465.840 3.923 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(F)ccc5Cl)nc34)n2)cc1 67219118 ACMMEXIAYUELFM-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N(C)Cc3ccccc3)sc2c1=O 67225844 PVUXUCYEQDSIKY-UHFFFAOYSA-N 469.954 3.790 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(OCC)c3)c(=O)c3sccc32)cc1 67673526 WJARTMWHMRGXNN-UHFFFAOYSA-N 479.558 3.709 0 40 JHAB Cc1ccc(N2CCN(C(=O)c3cn(-c4cc(-c5nc(C(C)(C)C)no5)ccn4)cn3)CC2)cc1 71768245 GKAFWJJAPUXNPW-UHFFFAOYSA-N 471.565 3.886 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(Cl)cc4)CC3)nc2N)cc1 71771680 MGOPKDFNZIJAGR-UHFFFAOYSA-N 472.014 3.995 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N4CCCc5cc(S(C)(=O)=O)ccc54)CC3)c2c1C 84065511 MPTIJTPREBALRS-UHFFFAOYSA-N 484.647 3.907 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)c(Br)c1 89568674 IGGMYRPBKOPCEK-UHFFFAOYSA-N 483.204 3.986 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]1[C@H]1CCCN12 101409156 CTJUCMWBVGATGH-AHQSTGFLSA-N 479.964 3.503 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 103012758 DAQDCVBXSWKXIK-TXNPELCJSA-N 485.625 3.891 0 40 JHAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 106749012 ODSQAJJGJCYUEA-BHDDXSALSA-N 499.677 3.789 0 40 JHAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Cl)cc1F 113480148 BOWYPRFQEASOCA-CHWSQXEVSA-N 451.976 3.717 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 222429587 RZAFCHAYGCXLIR-CQSZACIVSA-N 453.764 3.953 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223318060 CTJXFPFGUYDLSN-HXUWFJFHSA-N 490.387 3.923 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c(C)c1 223503149 SYCIKUHGZHJONA-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB CCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)s1 223827477 CKMHKKHPBSVCEZ-UHFFFAOYSA-N 478.621 3.801 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 223929891 ZMJKGWFKENRLRG-OAHLLOKOSA-N 451.336 3.911 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)s2)cc1 224088848 UNEQQSMDBJIRBU-UHFFFAOYSA-N 487.390 3.925 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(CN4CCOCC4)c3)c2C)cc1 224727361 LAWJSCDJFNNGKD-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)ccc21 225092817 JBHQYLPQHGHQHV-OAQYLSRUSA-N 495.582 3.678 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)ccc21 225094763 XMARXLZSILYUAB-UHFFFAOYSA-N 498.026 3.930 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225142578 WGZPLJJDNFTPOS-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225262598 KXBAVZXZCUWECM-JOCHJYFZSA-N 491.629 3.542 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1Cl 225433973 GTUHJZVBIYNEIC-LBPRGKRZSA-N 457.727 3.784 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225569908 WTTPYFWECIAPQT-AUSIDOKSSA-N 491.629 3.622 0 40 JHAB O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)Nc1nc2ccccc2s1 227013271 ZZPMPZVUKWAAMA-UHFFFAOYSA-N 452.496 3.588 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN2CCCC2)CC[C@@H]1Oc1ccc(F)cc1 257214491 CMECVXMVJHKBSI-DHLKQENFSA-N 467.585 3.566 0 40 JHAB CC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC(c2cccc(Nc3ccccn3)n2)CC1 257285591 PHXARSXYEDXWQU-SANMLTNESA-N 461.541 3.971 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(S(=O)(=O)c4ccc5c(c4)CC(=O)N5)CC3)C[C@@H]21 257313811 UUFQLSORHUNQKN-GBXCKJPGSA-N 482.602 3.901 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260890240 CWVAFPHRZUHKKU-HYBUGGRVSA-N 487.666 3.737 0 40 JHAB COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)ccc1OCC(=O)O 263585620 KTUKLDXWIWAPOV-DEOSSOPVSA-N 489.528 3.894 0 40 JHAB biogenic CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408549024 VUHYWOYABACOTG-UHFFFAOYSA-N 453.608 3.632 0 40 JHAB 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)cc1 408640868 KBFGLBYAPHKREY-KLCOADPKSA-N 472.541 3.797 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc1 408657282 OVTUDQINHLCVMI-NQIIRXRSSA-N 466.534 3.735 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1C 408671160 SWSPQWAWDQKVAG-OFAXGOBFSA-N 460.530 3.942 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c(C)c1 408673112 WLMTYONYJLHUDD-MNUQHFOJSA-N 472.541 3.964 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2F)cc1 409058986 QBOGYWVGWXCHPA-UHFFFAOYSA-N 499.583 3.813 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2c(C)cccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409370536 SPAJLMTXNNPXKQ-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB O=C(O)C[C@H](Cc1cc(F)c(F)cc1F)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 585120880 SJWICPNHXXCWNT-KRWDZBQOSA-N 492.475 3.721 0 40 JHAB CC(C)CCN(CC(=O)O)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCCCN 585266426 BEBCUWVNNOOPIX-UHFFFAOYSA-N 495.668 3.790 0 40 JHAB Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 884866 ILTDVCDKYZPTPT-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1 903457 UHZZCURFZVJSTR-UHFFFAOYSA-N 455.580 3.617 0 40 JHAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1Br 1018594 XUJKNHJHXBPOLI-IZZDOVSWSA-N 479.146 3.820 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1C[C@H](c2ccccc2)CC1=O 1440688 RZWYGTTVPHRETF-LJQANCHMSA-N 450.516 3.652 0 40 JHAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N21 2125420 JURMBWDWCVAPOS-DWACAAAGSA-N 495.535 3.790 0 40 JHAB biogenic CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(N)n23)COC(C)(C)C5)cc1 2265252 ZTTJZWKGCXMBKC-UHFFFAOYSA-N 482.591 3.706 0 40 JHAB Cc1cccc(Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3sccc32)c1 2686616 QFCAPCMEJWZTPS-UHFFFAOYSA-N 467.978 3.941 0 40 JHAB CCOc1ccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c2ccc(C(C)C)cc2)cc1 2693853 ABQBPPFCPPUJGP-FGZHOGPDSA-N 487.647 3.922 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1 2723523 SUFOPRMZJLNZFJ-UHFFFAOYSA-N 488.566 3.817 0 40 JHAB COc1cccc(CNC(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)c1 2975420 JCIYHRPARHZIQE-UHFFFAOYSA-N 475.526 3.775 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cs1 3406500 APVPCRQFDDRHLZ-SQUSKLHYSA-N 485.587 3.650 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3cccc4ccccc34)c(=O)n2C1 4182078 KOFDMHLLFWBBQA-MYYYXRDXSA-N 484.577 3.941 0 40 JHAB O=C(NC1CCCCC1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 4410746 YXNIZUNVSZPBLA-IBGZPJMESA-N 487.626 3.743 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@H]1CCCO1 6193119 MOVNIZNOTZISPM-OAQYLSRUSA-N 458.672 3.732 0 40 JHAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6321910 KMHIQUAQBNHRGI-UHFFFAOYSA-N 467.591 3.787 0 40 JHAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(NC(C)=O)cc2)cc1 8591147 GRQUVXSIMZHDAX-RUZDIDTESA-N 493.585 3.798 0 40 JHAB Cc1cccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1 8861589 WJXNVOIRZZHGJI-KRWDZBQOSA-N 454.552 3.913 0 40 JHAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)n2)c(OC)c1 8883099 XZIRQRNEKCYDKO-VWLOTQADSA-N 458.474 3.874 0 40 JHAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8936963 BVWHRVBPWIOYMS-UHFFFAOYSA-N 474.991 3.779 0 40 JHAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9110850 PPEUVOKBVHCCOB-MRXNPFEDSA-N 463.969 3.949 0 40 JHAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9222891 KELDSLNPPISTAO-UHFFFAOYSA-N 469.523 3.721 0 40 JHAB Cc1nnc(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)n1C1CCCCC1 9255172 MXRXRQOBYXVTTR-GOSISDBHSA-N 450.630 3.845 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2)cc1 9335489 HUYDKRHTYVGJDW-UHFFFAOYSA-N 499.614 3.833 0 40 JHAB COCCCn1c(S[C@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O 9412416 JVFMELHYVCYBFW-OAHLLOKOSA-N 457.552 3.570 0 40 JHAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@@H]2C(=O)c1cccs1 9421907 HQHONMSTDOVYEZ-YJMBLLCNSA-N 450.560 3.551 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(F)cc1Cl 9444415 CHCYGKWKYHHFFA-UHFFFAOYSA-N 480.920 3.909 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 9465268 FDGYUHNCLZRQNM-UHFFFAOYSA-N 461.540 3.531 0 40 JHAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 9545633 FCUDCOXGQMNMJB-UHFFFAOYSA-N 457.531 3.702 0 40 JHAB COc1ccc(C(=O)OCc2csc(Nc3ccccc3)n2)cc1S(=O)(=O)NC1CC1 9591657 KPCYPIPFGVKMGV-UHFFFAOYSA-N 459.549 3.693 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)c3cccc(F)c3)cc2)cc1 9593427 MJCRNJPCPXVWBN-INIZCTEOSA-N 454.523 3.998 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)SCC3)cc1OC 9603076 FCWJKWNBAUAVRC-UHFFFAOYSA-N 473.551 3.768 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 9669815 STWHYZFKSXAAAC-MRXNPFEDSA-N 489.619 3.808 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(C)c(Cl)cc1C 9761621 QZFXLUPUMVRXRS-UHFFFAOYSA-N 476.938 3.756 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC 9974609 KRZHPUOZKPEZRK-VIFPVBQESA-N 467.758 3.970 0 40 JHAB O=C(CCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)Nc1nc2ccccc2[nH]1 9986950 BEXMVPYCBLFPDN-UHFFFAOYSA-N 460.865 3.932 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)N2CCc3sccc3C2)c1OC 10923534 KTRCUGMEBSFOIZ-UHFFFAOYSA-N 476.551 3.904 0 40 JHAB CCNC(=O)c1c(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)sc2c1CCCC2 12111621 XUWSPGQVNYMFSK-UHFFFAOYSA-N 450.564 3.737 0 40 JHAB COc1cc(NC(=O)c2ccc(Cl)c(N3CCCCS3(=O)=O)c2)cc(OC)c1OC 12195235 MPOKJDHJYRQOQI-UHFFFAOYSA-N 454.932 3.548 0 40 JHAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)C(=S)N1Cc1ccco1)Nc1ccc(F)cc1 12376280 UKKUPVDGQAZGQP-OAQYLSRUSA-N 451.523 3.988 0 40 JHAB O=C(NCC(=O)N(c1ccccc1Cl)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12486382 NPHYSPFPOZHZLM-YADARESESA-N 495.963 3.733 0 40 JHAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 12780127 TYOFNLAYCHNWGV-OZZUTDSSSA-N 486.056 3.982 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(c2ccc(Cl)cc2)CCCC1 12909288 MVNXPQJRCDFBSC-UHFFFAOYSA-N 478.998 3.820 0 40 JHAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)ccc21 12987473 RHLOLUQRIDYZIX-IBGZPJMESA-N 466.538 3.757 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)NC(=O)CCS2 13056706 HLJYRGGDAOTUEC-UHFFFAOYSA-N 475.592 3.556 0 40 JHAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 13063458 GZASPHNUKKDSSJ-LJQANCHMSA-N 459.325 3.844 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(c3ccccc3OC)CC2)cc1 13505019 QHCPKPSGEISUTD-AREMUKBSSA-N 488.567 3.789 0 40 JHAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1)C(=O)c1ccccc1 13856749 KOSXAPMLARJTJX-CTNGQTDRSA-N 450.535 3.682 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc(CN3CCCCC3)cc2)ccc1Cl 15520259 RWMFWFUZJQCAAI-UHFFFAOYSA-N 450.004 3.506 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 15882687 SGNYAWBAKJTPCQ-UHFFFAOYSA-N 459.509 3.650 0 40 JHAB CCOC(=O)N1CCN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 16478912 VFSLXNNBNTZKIO-UHFFFAOYSA-N 478.471 3.670 0 40 JHAB COc1cc(CN(C(=O)c2ccc(OCC(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16751904 BEIDKVZHFMLBGB-FQEVSTJZSA-N 491.606 3.577 0 40 JHAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c12 19236486 AZHKEGKWQVKAPR-UHFFFAOYSA-N 452.530 3.732 0 40 JHAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O 19500606 ZKSCNZFAOQWATQ-VWLOTQADSA-N 493.656 3.614 0 40 JHAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@@H](C)O4)cs2)cc(OC)c1OC 19796560 YOFJSQSDENJIBA-LLVKDONJSA-N 455.492 3.808 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)c(C)c1 19797351 XPXOFZFZXPERLP-JOCHJYFZSA-N 476.595 3.948 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N[C@H](C)C14CC5CC(CC(C5)C1)C4)(C3)C2 20975893 WCKDIQDCJSCPHT-NQFQPZKDSA-N 456.627 3.726 0 40 JHAB COCCCn1c(SCc2nc(-c3ccccc3)no2)nc2cc3c(cc2c1=O)OCO3 21708735 PSDWBVRMHRSVRS-UHFFFAOYSA-N 452.492 3.504 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3[C@H]1c1cccs1)n2CC 23982780 LLEZNRDARUULFE-IBGZPJMESA-N 469.636 3.977 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1 24609394 RVVZYAMMZPQYDS-UHFFFAOYSA-N 490.069 3.847 0 40 JHAB CN1C(=O)c2ccc(NC(=O)COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)cc2C1=O 25441399 XHSAGLCHKMORDR-UHFFFAOYSA-N 486.509 3.622 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C1=O 25528561 KNEWJGVOHRNDLP-MHZLTWQESA-N 470.504 3.812 0 40 JHAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 26115428 WLYRUZNJFACZMV-UHFFFAOYSA-N 475.636 3.927 0 40 JHAB O=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(c2ccc(F)cc2)CC1 27973003 VEOLPJFSYIIWTE-UHFFFAOYSA-N 459.319 3.784 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c1 32640229 POEYMZOGUVLEGC-UXHICEINSA-N 478.039 3.666 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)cc1S(=O)(=O)N1CCCCC1 32945312 XVHLKVSDCPBOAO-UHFFFAOYSA-N 491.569 3.558 0 40 JHAB O=c1ccc(-c2ccc3c(c2)OCO3)nn1CCc1nc(-c2ccccc2Br)no1 33309752 FELUMYWAOPQMPQ-UHFFFAOYSA-N 467.279 3.694 0 40 JHAB COC(=O)[C@H]1SC(c2ccc(OC)cc2)=C(C)[C@@H]2C1=C(O)C(=O)N2c1ccc(OC)cc1 35193511 BAVIXEUUQYKTQK-KNQAVFIVSA-N 453.516 3.951 0 40 JHAB O=C(N[C@H]1CCc2cccc3c2N(C1=O)[C@@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21 35529575 NHNOPJNRVODSCV-BJKOFHAPSA-N 468.509 3.882 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)C1 36127987 CONNCIFGINOMSW-ZBFHGGJFSA-N 454.951 3.766 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)NCc1ccc3c(c1)OCO3)CC2 36447677 OIEUYSMVQRCYDQ-VWLOTQADSA-N 466.559 3.758 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@H]2C(=O)C(C)(C)C 43726393 KRFDNMSIZGUOFU-CLAROIROSA-N 458.514 3.604 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)cc1 45971355 ZIPOXSYGPPUAFL-UHFFFAOYSA-N 458.547 3.770 0 40 JHAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)N3CCOc4ccc(C)cc43)c2=O)c1 57492267 ZJPBXZVDEQPQHY-UHFFFAOYSA-N 461.543 3.565 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1ccc(F)cc1 57504651 JVZBCUIOCGPMQH-UHFFFAOYSA-N 453.451 3.636 0 40 JHAB CCCc1nnc2c(=O)n(CC(=O)Nc3ccc(C)cc3Br)c3ccccc3n12 57522642 OJXNIGSYVPNZHI-UHFFFAOYSA-N 454.328 3.706 0 40 JHAB CCc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(-c2cccc(Cl)c2)n1 57527743 RKVCRUKOHWUPDH-UHFFFAOYSA-N 454.933 3.614 0 40 JHAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1c3c(nn1-c1ccccc1)CCC3)C2=O 58421044 YYEVGGAWCZKNIO-UHFFFAOYSA-N 463.582 3.826 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n2c(=O)n(Cc3cccc(Br)c3)nc12 64946417 BYRUFKVFHFERSH-UHFFFAOYSA-N 497.374 3.740 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(C)c3)Oc3cc(C)ccc32)cc1 64986349 GCBRUXWDGTYQTC-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB CCOc1ccccc1NC(=O)Cn1nc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2c1=O 67226441 MWUQQIGSHHDAHW-UHFFFAOYSA-N 471.439 3.923 0 40 JHAB COc1ccc([C@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318667 XQIULLPMWCLUOK-KRWDZBQOSA-N 481.512 4.000 0 40 JHAB Cc1cc(Br)cc(Br)c1OCC(=O)N1CCN=Cc2cc(N)ccc21 73642520 TZOMSJHHPYTUDY-UHFFFAOYSA-N 467.161 3.947 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(Cl)cc1 100664129 ZAOVROQWEBYQRC-XPRTXTSQSA-N 461.901 3.937 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n(C)c12 100846713 HQAZECBBJDOPNQ-OCEACIFDSA-N 493.610 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)c2cccc(Cl)c2)cc1 113937653 PQZDKFZNQQWDMR-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222473876 PLSYGKMSYOTHII-OAQYLSRUSA-N 494.057 3.746 0 40 JHAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)c1 222664259 GDUGJEPSAJFFOK-IBGZPJMESA-N 496.585 3.848 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222835268 DXTGXOMLVFGVLA-SFHVURJKSA-N 494.057 3.746 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1C(C)C 223356821 ZGABHRPUKWYPKR-HXUWFJFHSA-N 487.666 3.695 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 223591825 PGXXVOVQEWWUKO-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1C 223960875 LTYSSRZTWGLNTE-FQEVSTJZSA-N 465.015 3.694 0 40 JHAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 224093165 HWWZUWCRKKYGNB-NRFANRHFSA-N 499.677 3.534 0 40 JHAB O=C(NCC1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224369893 CUKODZDYJZLXJC-UHFFFAOYSA-N 457.434 3.687 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1(c2ccccc2)CCCC1 224421828 GXTKRMQKVBERHZ-UHFFFAOYSA-N 456.608 3.868 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 224679308 HYGOCVCJYVVKRD-UHFFFAOYSA-N 483.428 3.753 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225002223 NFDCNNQDQXOZPC-NHCUHLMSSA-N 473.639 3.565 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nnc(-c2ccc(C)cc2)s1 225110328 OOVFKPYZHFHWPG-UHFFFAOYSA-N 458.565 3.559 0 40 JHAB COc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1 225142756 CWIYWDFFDSZIBO-UHFFFAOYSA-N 452.598 3.678 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cccc(F)c3)S(C)(=O)=O)ccc21 225171105 BRMNMHHULSXJIH-CYBMUJFWSA-N 451.545 3.576 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)sc2c1CCCC2 225203118 JBPRPBOPXJLCBX-UHFFFAOYSA-N 468.572 3.738 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225373281 ZQBJUFDGQUPKNC-GVAUOCQISA-N 493.648 3.627 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2cc(OC)ccc21 225779237 ZQKAIYLASOSANE-RTWAWAEBSA-N 476.595 3.667 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)cc1NCc1cccnc1 257250170 JLJDJJILTRVVSX-JOCHJYFZSA-N 455.562 3.981 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CC[C@]3(C2)CN(c2ccccc2)C(=O)CO3)c1 257311965 ULTVOHXAMZDLDK-SANMLTNESA-N 461.518 3.519 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 260759649 CLXZQYRSBKNGEA-CYBMUJFWSA-N 450.973 3.960 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260866069 ALHBTUHDBUGKBU-QPPBQGQZSA-N 487.666 3.792 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(OC)cc1Cl 408618959 HCLKSSXEPLQQQJ-UHFFFAOYSA-N 482.986 3.795 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1 408703052 MDCYMRBWJPVVLC-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OC 408912232 PNDMZWLKZSUUKE-UHFFFAOYSA-N 462.549 3.614 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409146618 UXVZDARCQOIQNJ-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 409163291 OYFVZUCXGOLJNB-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409165484 YOVSVPGBFVLWQD-UHFFFAOYSA-N 488.013 3.858 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(Br)c(N)c(Br)c2)cc1 409179728 SVKOBLDZATXKHF-UHFFFAOYSA-N 471.101 3.759 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1 409310146 RBXFTDJXWQQHQM-UHFFFAOYSA-N 452.532 3.544 0 40 JHAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 409346513 LEKYCRFVZXLGRM-UHFFFAOYSA-N 452.565 3.569 0 40 JHAB O=C(NCc1cccc(C(=O)N2CCOCC2)c1)c1cnc(OC2CCCCC2)c(Cl)c1 622329878 AYLHJHWVHDFXMJ-UHFFFAOYSA-N 457.958 3.849 0 40 JHAB CCCOc1ccc(CN2CCOc3ccccc3CC(=O)N(CC)CC2)cc1CN(C)C 643568033 ICBSUWNZTSCXLC-UHFFFAOYSA-N 453.627 3.823 0 40 JHAB CC(C)Cc1cc(C(=O)N2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)N(CC4CC4)C3=O)C2)on1 2037879131 XZUUSVVSNSJADO-RWCIVJTCSA-N 465.594 3.840 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886227 PZPMBBCQSFYOTO-QHCPKHFHSA-N 492.536 3.565 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1917070 GJISFLDINXRTAN-SFHVURJKSA-N 458.898 3.541 0 40 JHAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1Cl 2650717 LQINRLFBVPPJQS-UHFFFAOYSA-N 471.362 3.882 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccnc1 3242955 IMFFYZWFOWSLCG-UHFFFAOYSA-N 457.515 3.944 0 40 JHAB COC(=O)c1ccc(CNC(=O)COc2ccc(Br)cc2Br)cc1 3270196 UFCQTSDKCMTDBD-UHFFFAOYSA-N 457.118 3.693 0 40 JHAB O=C(O)C1CCN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)CC1 3291085 JKEMJNJYLCBTLX-UHFFFAOYSA-N 471.966 3.514 0 40 JHAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)c(Cl)cc1Cl 3363199 IEYLIAMZEFATPV-UHFFFAOYSA-N 486.358 3.560 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccccc2)cc1OC 6297554 JWVGVVPIUWXKHM-UHFFFAOYSA-N 476.501 3.812 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(C)cc1C 6632175 AQBOBONXAIIBBQ-GOSISDBHSA-N 452.559 3.585 0 40 JHAB O=C(NCCSCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 8587374 ZDKPRBIEBYMQJR-UHFFFAOYSA-N 467.056 3.931 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21 8595630 RQMQJYHDUFPQND-VWLOTQADSA-N 495.507 3.892 0 40 JHAB CCN(Cc1ccncc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 8710653 YCYMNTWKNFAFMF-UHFFFAOYSA-N 467.547 3.706 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n[nH]2)c(O)c1C 8845597 RFJCVIPSRYHEPH-UHFFFAOYSA-N 454.552 3.826 0 40 JHAB CCn1cnc2c1c(=O)n(CC(=O)Nc1c(Cl)ccc(C)c1Cl)c(=O)n2Cc1ccccc1 9119438 HTEGVUMXIFPCOM-UHFFFAOYSA-N 486.359 3.682 0 40 JHAB CC[C@H](c1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)n1Cc1ccccc1)N(C)C 9217492 IJHJJJDDWGOUBJ-OAQYLSRUSA-N 473.668 3.882 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NN2C(=O)c3cccc4cccc(c34)C2=O)c1 9244612 VGGJLIPABRIOCI-UHFFFAOYSA-N 496.614 3.676 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)c(C)c2)cc1 9356508 YHHFXRQYGSFCSA-UHFFFAOYSA-N 470.503 3.551 0 40 JHAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)Nc1ccc(Oc2ccccc2)cc1 9465803 LJSZSCUQBHRHSY-OAHLLOKOSA-N 459.549 3.570 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(C)n2-c2ccccc2)ccc1C 9508059 DWTPOTBAERNPQR-UHFFFAOYSA-N 473.624 3.645 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9671693 SSRREPLBHXADNS-JOCHJYFZSA-N 470.591 4.000 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1 9723905 NDERAGFYWUJZPL-UHFFFAOYSA-N 468.557 3.806 0 40 JHAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1OC 9727027 QCMOQGCMIQRSBC-UHFFFAOYSA-N 483.572 3.973 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 9746341 NADIGDPAMAVFKQ-QFIPXVFZSA-N 485.650 3.917 0 40 JHAB CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nc2cc(S(N)(=O)=O)ccc21 9834236 BARSIECITFKWDQ-UHFFFAOYSA-N 474.608 3.875 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1N1CCOCC1 9847744 LYJDPXYXOLEOPM-NRFANRHFSA-N 463.607 3.698 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10042950 YLQGSWPFOAEUIA-UHFFFAOYSA-N 472.393 3.695 0 40 JHAB COc1ccc(-c2cc(C(=O)NCC(=O)NC3CC3)c3cc(Br)ccc3n2)cc1 10087486 WPGQYYIOMZEDOR-UHFFFAOYSA-N 454.324 3.681 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC 10336440 ZEDHRELSBPOIDP-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(Nc5cccnc5)nn4)CC3)s2)cs1 11697738 QWAAZKONYPMDPI-UHFFFAOYSA-N 499.647 3.620 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F 11998397 OJIHOJRRXIORGL-UHFFFAOYSA-N 496.916 3.843 0 40 JHAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1)N1CCOCC1 12438466 FUDNNNICKQNVIZ-VHAJSEAWSA-N 485.631 3.649 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(C)cc2C)[C@@H](C)C(=O)NC2CCCC2)cc1 12473175 UFAVMUSZSMHNSG-PBTUJPDXSA-N 497.661 3.780 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1OCC 12552303 ZEVNACSQIHBJDG-UHFFFAOYSA-N 495.576 3.837 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(N3CCN(CC)CC3)cc2C)CC1=O 12608246 OQLPGJSLRAXTGH-HXUWFJFHSA-N 450.583 3.527 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1SCc1cscn1 12752498 GEZMTUDZVYSXGE-UHFFFAOYSA-N 493.607 3.848 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12854396 MKOOXTKXZQFVJL-AWEZNQCLSA-N 491.860 3.924 0 40 JHAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 12873069 DGKBEKABZQIBFX-FQEVSTJZSA-N 493.972 3.905 0 40 JHAB Cc1cc(Br)cc(Cl)c1OCC(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 12973447 ALTAVZIXDBAVMO-UHFFFAOYSA-N 450.720 3.685 0 40 JHAB O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 13000976 KEAIJBPDSGPYCM-UHFFFAOYSA-N 493.416 3.896 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1 13109372 IWFGGIZGZCIFSU-HOTGVXAUSA-N 486.428 3.868 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)cc2c1 13494276 RAFDSDNQLFZMNY-UHFFFAOYSA-N 454.534 3.861 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)N1CCCc2ccccc21 13567165 JZZTWUGPFUNFRB-UHFFFAOYSA-N 465.579 3.559 0 40 JHAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13682482 VFPBUOIJNGEPJD-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14122092 UQYUFCMIOZWZAO-UHFFFAOYSA-N 468.550 3.693 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 14201021 GCRBZBRIISBNRT-UHFFFAOYSA-N 492.598 3.777 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 14246743 XJLMZAHJUGMEGR-UHFFFAOYSA-N 472.567 3.865 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 14412172 QGOOJMIPZYDWLB-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB Cc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 15315379 REBZGRYSOMRFIW-UHFFFAOYSA-N 475.636 3.870 0 40 JHAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC)c(Br)c2)N3)C1 15944914 GDYMZCXUILQGQJ-MRXNPFEDSA-N 466.357 3.888 0 40 JHAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(C)C)cc1OC 16752050 QJCQGSQQXZWZPC-NRFANRHFSA-N 456.926 3.961 0 40 JHAB O=C(OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3 16811432 CAMYTYFBVUPSFR-UHFFFAOYSA-N 482.471 3.538 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc32)c(C)c1 17025906 DNNYKLXDAGRDDC-UHFFFAOYSA-N 490.604 3.648 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19502197 QMWSLUVQCDFLSI-MTPWMDRRSA-N 480.536 3.971 0 40 JHAB CC/C(NC1CCN(Cc2ccccc2)CC1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 20291563 PEFAOHWYHYPWKG-QURGRASLSA-N 466.969 3.841 0 40 JHAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20459801 QDNYIWRKLOSUSF-UHFFFAOYSA-N 495.439 3.706 0 40 JHAB CCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(OC)c(OC)c1 20797667 PNKODWSIECPXLR-UHFFFAOYSA-N 486.576 3.642 0 40 JHAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 20866360 FMFICFOHZSIFBK-UHFFFAOYSA-N 485.492 3.922 0 40 JHAB COc1ccc2c(COC(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1 21541519 WLZMOMQQYIAVNB-UHFFFAOYSA-N 453.535 3.958 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCN(c2cccc(Cl)c2)CC1 21882411 QRPLBWWNDYADCL-UHFFFAOYSA-N 456.999 3.798 0 40 JHAB O=C(Cn1nc2c(c1NC(=O)c1ccc(C(F)(F)F)cc1)CSC2)NCc1ccco1 23139300 BCBRBCOMOBCAEK-UHFFFAOYSA-N 450.442 3.810 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2csc(-c3ccccn3)n2)CC1 24529175 OVMXOBRVOXKYKU-UHFFFAOYSA-N 454.621 3.590 0 40 JHAB CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(-n3cncn3)cc2)sc(C)c1C 24829365 JBWOQGRTGWRHKW-IBGZPJMESA-N 496.618 3.554 0 40 JHAB CC(C)Oc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 30752281 BGOFEGNJYXIQGS-QHCPKHFHSA-N 458.624 3.765 0 40 JHAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 30864842 HEKYNKVIHBPJJZ-NRFANRHFSA-N 470.551 3.699 0 40 JHAB CCOC(=O)COc1ccc([C@H](C)NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1OC 32916609 OFBCHZLCCIHAMQ-ZDUSSCGKSA-N 477.457 3.575 0 40 JHAB CC(C)CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 32958688 LFUOYDSJUVISHG-CYBMUJFWSA-N 451.452 3.852 0 40 JHAB Cc1nc(CSc2ccccc2C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)no1 40056966 KYYHTHDPTZOJBI-UHFFFAOYSA-N 456.955 3.922 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(F)(F)F)cc1 44974233 PTINGVWLLATYPS-QGZVFWFLSA-N 485.462 3.635 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2cc(N3CCN(c4ccccc4OC)CC3)ncn2)c1 49006767 IBIKDPTUZSRVBY-UHFFFAOYSA-N 495.605 3.560 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 57589555 JYBCOZNHMZBOSC-XMMPIXPASA-N 492.624 3.947 0 40 JHAB CCCCOc1ccc(C(=O)NCC(=O)NCC[C@@](O)(c2ccccc2)C(F)(F)F)cc1 58244267 DFOJLYRFVAWBDG-JOCHJYFZSA-N 452.473 3.552 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 61999366 ZWUYRCJPMLQNLI-JDBHKMHASA-N 455.539 3.763 0 40 JHAB biogenic CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205085 IXJZCADRMHQDQV-FQEVSTJZSA-N 493.004 3.500 0 40 JHAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cc(Cl)ccc1Cl 71328427 UNXJPPYGYRGEIP-UHFFFAOYSA-N 488.287 3.737 0 40 JHAB CCS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccc(Cl)cc1Cl 96521152 CSWNPDUQLZEPMI-VHSXEESVSA-N 487.968 3.945 0 40 JHAB COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)O)o1 108165364 TYPLZPQMDKZZPA-GZTJUZNOSA-N 492.509 3.705 0 40 JHAB Cc1nnc(NC(=O)CCC(=O)O[C@H](C)C(=O)c2ccc(OCc3ccccc3)cc2)s1 139132335 BIBARJQXNNYFOX-OAHLLOKOSA-N 453.520 3.959 0 40 JHAB COC(=O)c1ccc(Nc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](C(=O)O)(C5)C4)c(=O)c2Cl)cc1 217500855 DNKFGSHKUNQSLI-DWAZAOQOSA-N 457.914 3.807 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222626537 MARKLTFBYYQOAO-JOCHJYFZSA-N 491.629 3.541 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222727809 KJGKRCVADJPMPT-WMLDXEAASA-N 482.986 3.542 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222929008 KMMLNMHSOBCEDC-RUZDIDTESA-N 493.629 3.744 0 40 JHAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1CCN1CCOCC1 223130271 IGALUBFJHHRXDD-XZOQPEGZSA-N 490.658 3.787 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 223272644 LFYYGSAMZITRQN-KRWDZBQOSA-N 473.595 3.551 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc2ccccc2c1 223642461 DTJFSKOHDVJNDZ-HSZRJFAPSA-N 456.564 3.588 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 224063025 YHBQYOWXMXZZJE-IBGZPJMESA-N 491.629 3.541 0 40 JHAB CC(C)(C)c1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 225475250 HBSWGGILDITOIQ-UHFFFAOYSA-N 482.606 3.751 0 40 JHAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225559283 MYFDSEAEDHUMOF-UHFFFAOYSA-N 489.446 3.678 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)sc2c1CCCC2 225718329 XPPOZQXEWKUUHG-UHFFFAOYSA-N 492.604 3.627 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O 225869952 BCCQWPVAMODHND-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1 225883056 CUJCYPMHLOZJLX-UHFFFAOYSA-N 473.650 3.672 0 40 JHAB COc1ccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 231443754 GKBGIJIECCDUGP-IFMALSPDSA-N 468.602 3.657 0 40 JHAB Cc1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]42)c1C 253563298 FGTPEDSSZJXWHC-VOGNSCFGSA-N 454.526 3.647 0 40 JHAB O=C1COc2ccccc2C/C=C/CC2(CCN(C(=O)c3[nH]nc4c3CCCCC4)CC2)CN1 257295377 QYBNUQNJHSYZRA-VOTSOKGWSA-N 462.594 3.599 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261081621 RHIWYLQTFHVPHH-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)c(Cl)c1 408636846 UWKPPXVSOHZQBF-UHFFFAOYSA-N 467.758 3.589 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408638451 CIFJASBFFVHZRQ-XPGWFJOJSA-N 494.931 3.763 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1 408660013 KMZPOCLIGIASQZ-POCHDABASA-N 462.502 3.582 0 40 JHAB CCS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2 408706347 FJKURPPBXSLOPY-UHFFFAOYSA-N 466.559 3.520 0 40 JHAB COC(=O)CSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OC)cc2OC)N1 408988393 HVFISPXGUXMEDU-OAQYLSRUSA-N 455.536 3.523 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 409056323 CQPLBHDMAUYAQS-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCc1ccccc1 409199417 DAGCSNHLTTXEOS-FYJGNVAPSA-N 475.476 3.945 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(Br)cc1 409203510 XNGSKGIWFLVKKV-UHFFFAOYSA-N 488.411 3.593 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 409327543 UXEIFINFONHOBN-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc4nnc(-c5ccccc5F)n4n3)CC2)cc1 511685681 COAUQWFPGMJGIW-UHFFFAOYSA-N 466.542 3.504 0 40 JHAB COc1ccc2[nH]c(C)c(CCN/C(C)=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2c1 575443617 DVJCFMOXYGPSGC-STZFKDTASA-N 466.925 3.827 0 40 JHAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1 585273606 PTMKMGUZJWLQFX-UHFFFAOYSA-N 481.376 3.898 0 40 JHAB O=C(CN1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCCOc1ccccc1 585273670 QIZFAARCTVWIHS-HSZRJFAPSA-N 467.393 3.784 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(CC(C)C)no3)CCO2)C1=O 643557728 VUVYBUJAWUOJSY-MHZLTWQESA-N 483.609 3.738 0 40 JHAB CN(C)c1cccc(OCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)c1 643573435 DQKNYMQIIALCPJ-UHFFFAOYSA-N 463.534 3.757 0 40 JHAB COc1ccc(Cl)c(C(=O)N2CCC3(CC2)OCCn2c(CN(C)CC4CC4)cnc23)c1 1565556161 XNNQYAYJPPFTJM-UHFFFAOYSA-N 458.990 3.549 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCC2)cc1 927864 ATNVCJFVEVXWDM-UHFFFAOYSA-N 474.565 3.525 0 40 JHAB CCOc1ccccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCC3)cc21 1342310 MORKARXASLWYOQ-UHFFFAOYSA-N 465.550 3.900 0 40 JHAB CC(=O)N(C)c1ccc(OC[C@@H](O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2697074 PQPWMVNMZBKOQN-DEOSSOPVSA-N 482.602 3.921 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C)C3)cc1 3006905 PIOFVWUIZLASHQ-UHFFFAOYSA-N 493.651 3.586 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)n1 3254864 XTLLOYBWGARDMB-UHFFFAOYSA-N 479.967 3.955 0 40 JHAB CCOC(=O)Nc1ccc2c(CN(CC)CC(=O)Nc3ccccc3OC)cc(=O)oc2c1 3421956 HFMZNJDNMYHXML-UHFFFAOYSA-N 453.495 3.831 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 3527941 IJCDZRQMXOAUPW-LLVKDONJSA-N 466.487 3.676 0 40 JHAB C[C@@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccccc3)c(=O)c2S1 4035371 WGYABKZBKZPIDM-CQSZACIVSA-N 467.572 3.788 0 40 JHAB CCOC(=O)CC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(C)cc1 6089279 TUHVOCWNUIIUAM-UHFFFAOYSA-N 471.608 3.889 0 40 JHAB CCN(CC)CCCNC(=S)N(CCN(CC)CC)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6193081 VUPFXRIFVXNANV-UHFFFAOYSA-N 473.731 3.895 0 40 JHAB CCCCCC(=O)N(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 8613598 FZSVRAXXBZAPIZ-UHFFFAOYSA-N 459.568 3.578 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3cccs3)cs2)cc1 8850507 SNNXYQPGSVOGTL-UHFFFAOYSA-N 460.606 3.753 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 8862503 RRNSPCUAOUHMLB-UHFFFAOYSA-N 470.602 3.829 0 40 JHAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1)c(=O)n2Cc1ccccc1 9129517 YRCRCEHVWFEDLQ-UHFFFAOYSA-N 479.968 3.746 0 40 JHAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@H](C(=O)NCc1ccncc1)c1ccccc1 9130508 SAJITZGSJOQWLQ-VRUMLPLGSA-N 486.597 3.604 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)sc2c1CCCC2 9194759 HABUBXYAIPLZJN-UHFFFAOYSA-N 454.548 3.979 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)c2nccn2C)cc1 9219841 DYEWYBOVQASBMI-HSZRJFAPSA-N 460.559 3.765 0 40 JHAB CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1 9227023 DZENZDAMUDOWIP-UHFFFAOYSA-N 457.332 3.637 0 40 JHAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 9261965 JCJDKIYKSIOIOK-UHFFFAOYSA-N 461.547 3.889 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2N)cc1 9320027 AHJHDFQSONIQMP-UHFFFAOYSA-N 462.373 3.859 0 40 JHAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1 9339340 ZDVTVBPPQVWRMD-AREMUKBSSA-N 491.519 3.843 0 40 JHAB CC(=O)Nc1nc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cs1 9349262 CHGVGVGKISIEJG-UHFFFAOYSA-N 479.609 3.618 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)c2cccc(F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 9376305 LXPVYZHAWAHVPT-UHFFFAOYSA-N 462.525 3.844 0 40 JHAB C[C@@H](NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2 9377803 OEQYEXNWFXLRCH-SIGOSDGXSA-N 463.607 3.922 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1 9690854 ZKOCTXYTUXEDKP-UHFFFAOYSA-N 467.522 3.748 0 40 JHAB CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C(C)C)[C@H]1CCS(=O)(=O)C1 9717164 MMGLOYNMWDDKIB-IBGZPJMESA-N 499.662 3.580 0 40 JHAB CSCc1nc2ccccc2n1CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 9731680 QBDZIBSHDNWXLX-UHFFFAOYSA-N 453.593 3.984 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccc(Cl)cc2)cc1 10263696 NUAZHVRXJSSCNH-UHFFFAOYSA-N 458.971 3.937 0 40 JHAB CC(C)c1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c2cnn(C(C)C)c2n1 11451308 CWDYYTINOXIYKT-UHFFFAOYSA-N 475.640 3.780 0 40 JHAB CCCn1c(N2CCN(C(=O)COc3ccccc3F)CC2)nc2sc3c(c2c1=O)CCCC3 12390052 DMTMGNGPNTWJDY-UHFFFAOYSA-N 484.597 3.614 0 40 JHAB CCCn1c(CSc2nc(C)c(C)n2C[C@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 12525388 CFTRHXXLPOTAGH-GOSISDBHSA-N 491.683 3.981 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 12539851 JZLHPMZTBPLHIC-GOSISDBHSA-N 474.586 3.915 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1 12563002 UPMSVHFYQWWIFU-UHFFFAOYSA-N 487.528 3.737 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1C 12610145 QYZKTMMOVDKKKU-KRWDZBQOSA-N 461.584 3.666 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccccc2Cl)N(C)C)C(C)C)c1 12781641 LHZJCRYMFZAYGD-FGZHOGPDSA-N 461.990 3.531 0 40 JHAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1Cl 12912604 PPGSLEKQDZSLLH-GFCCVEGCSA-N 452.868 3.890 0 40 JHAB CN(CC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)[C@H]1CCS(=O)(=O)C1 13020613 LYVFAEOZZFIIFP-GAWOJFTKSA-N 465.059 3.756 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2cc1C(C)C 13039966 CQOCONAXARORMK-RUZDIDTESA-N 462.546 3.709 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1OC 13134836 JBRQSFPXRIGEDQ-UHFFFAOYSA-N 482.558 3.736 0 40 JHAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 13499481 CMSCSGARONMOKD-SONWIMMPSA-N 494.640 3.833 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)C1 13577192 WKIZPIAJQZZRHE-TYNCELHUSA-N 488.416 3.919 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13672339 KUWAFBUGQGVXJH-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB CC[C@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccc(C)cc1)S(C)(=O)=O 13713632 FSLQHEADDFEJBT-QGZVFWFLSA-N 464.609 3.905 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2ccccc2[nH]c1=O 14095011 WIBDLKLELDCEDC-UHFFFAOYSA-N 469.563 3.742 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(F)cc1 14111461 UNBMNFBWJKOVCC-GDBMZVCRSA-N 469.376 3.866 0 40 JHAB Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1S(=O)(=O)N(C)C 14135666 NICZWWKMDVAJRS-UHFFFAOYSA-N 461.547 3.745 0 40 JHAB CCCCn1c(N)c(N(CCC)C(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)c(=O)[nH]c1=O 14698991 CNRIPEPQSWNQRR-UHFFFAOYSA-N 482.606 3.811 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccccc2Br)c2ccco2)cc1 15781190 RUPKDVDAPZUXIQ-IBGZPJMESA-N 464.337 3.996 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 16043497 AGKSKDXYDWPLGT-GASCZTMLSA-N 495.981 3.706 0 40 JHAB Cc1cc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)c2ccccc2)no1 16564117 YNNQCIIBQZTMRF-FQEVSTJZSA-N 458.565 3.635 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CCC[C@@H]1c1cccs1 16681147 KGZKNRHOPLXBQS-LJQANCHMSA-N 470.572 3.933 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc32)cc1 16954488 CMNHCASIXHDMOT-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB 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479.577 3.838 0 40 JHAB O=C(NCc1ccccc1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 96315990 JTBPTNLVPJCNTD-UHFFFAOYSA-N 465.604 3.741 0 40 JHAB Cc1ccc(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 97943795 OJZCOVHQWLIPNI-QHCPKHFHSA-N 459.550 3.657 0 40 JHAB CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(N5CCOCC5)cc4)C3=O)sc2c1 100889312 QSHITKSKBWPGFW-FQEVSTJZSA-N 469.588 3.956 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104899080 HMAYJRQQXBYJCL-XNXCGYLDSA-N 473.618 3.665 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1)c1ccc(Cl)cc1Cl 223205077 VJOPCSVJRPVCMK-UHFFFAOYSA-N 487.346 3.669 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 223263594 MAWDYOKNJPGKJR-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCOc1cccc(C)c1)S(=O)(=O)c1ccccc1 223508775 KPIMQEPJYBJURQ-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccc(F)cc2)cc1OC 224071412 GMNBCFSBTTZGPA-PGMHBOJBSA-N 452.482 3.956 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccccc1Cl 224208594 GARVCOYWTNBAGO-UHFFFAOYSA-N 481.014 3.651 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Br)cc1F)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224483760 DAOSWQFRAQYNSD-VIFPVBQESA-N 451.264 3.660 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224796568 IARUBUUIMLBODQ-NRFANRHFSA-N 494.057 3.805 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccccc4F)S(C)(=O)=O)cc3)ccc21 225040028 XLHPAQCFZVYGNF-UHFFFAOYSA-N 485.562 3.958 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)ccc21 225180370 ZGKASKWYCXHSMW-UHFFFAOYSA-N 468.000 3.698 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225184420 BTZNXFSGLUZZMP-DLBZAZTESA-N 498.020 3.577 0 40 JHAB Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225696142 XZWAXLKQVBOHLA-QFIPXVFZSA-N 487.666 3.526 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(C)cc1)S(C)(=O)=O 225768096 PUIVKTVLYGTMKJ-SFHVURJKSA-N 460.581 3.705 0 40 JHAB Cc1ccc2nc(O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 253500519 SVGGPUVIQPXLAR-WMTXJRDZSA-N 480.613 3.793 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 261045632 ZESSUUFEFZYKKA-PMACEKPBSA-N 491.629 3.541 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)OC)CC2)cc1Cl 408584783 UZROSMCUYFXLRO-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2CC)c1 408594826 CHYCABYNICFMFR-OAHLLOKOSA-N 499.568 3.836 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659241 KHZFLNKBNWZUHF-TVCRXJPTSA-N 484.552 3.882 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 408660278 NIQQPAFZIRCLAZ-ROUUACIJSA-N 452.894 3.900 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)cc3)C2=O)ccc1Cl 409175024 YEGISQWMTNVBGI-RQZCQDPDSA-N 460.895 3.897 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 409273414 XVHPUBLYGOUVJI-UHFFFAOYSA-N 495.601 3.514 0 40 JHAB C=CC(=O)Nc1cc(NC(=O)CCS(=O)(=O)c2cccc(Br)c2)ccc1F 1149115367 CYLAXQVMIPMLDM-UHFFFAOYSA-N 455.305 3.515 0 40 JHAB Cc1cc(F)ccc1C(=O)N1CCC2(CC1)[C@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549167681 RCWPNGGAQHRUNC-DEOSSOPVSA-N 477.580 3.989 0 40 JHAB Cc1cnc(CN2CCC3(CC2)C[C@@H]([C@H](O)c2ccccc2)N(Cc2ccccc2)C3=O)cn1 2037873563 WOPZYADMQPKBDA-IZZNHLLZSA-N 456.590 3.902 0 40 JHAB CC1=C(C(=O)O[C@H]2CCC[C@@H]2C)[C@@H](c2ccccc2I)NC(=O)N1C 783478 DEMDCHDYXITHLI-XNJJOIOASA-N 454.308 3.993 0 40 JHAB CCc1cccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)c1 1325775 QFPUXRHHGSYOHW-UHFFFAOYSA-N 462.579 3.600 0 40 JHAB CCOC(=O)C1=C2Sc3ccccc3N2[C@@](c2ccc(OC)cc2)(C(F)(F)F)NC1=O 3261807 QDTAWHYCFCONNW-FQEVSTJZSA-N 450.438 3.927 0 40 JHAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1 3441956 PQJMBDUHTQICMH-IBGZPJMESA-N 472.950 3.735 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(O)nc2c1 8666647 UIAGQVXPQBZWHF-XMMPIXPASA-N 458.566 4.000 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C[C@@H](OC(=O)c1cc(-c2cccc(Cl)c2)nc2nc(N3CCCCC3)sc12)C(=O)NC(N)=O 9508237 QDEGVPBVWCACDT-GFCCVEGCSA-N 487.969 3.742 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCC(Cc2ccccc2)CC1 9510012 CSQKSYHAIFPNJX-UHFFFAOYSA-N 463.361 3.748 0 40 JHAB CC(=O)Nc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1cccs1 9518273 CLIUPYMJTXPVTE-UHFFFAOYSA-N 493.570 3.926 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2ccsc2=N)c1 9630917 OYQNDIJQRSSDTB-UHFFFAOYSA-N 450.973 3.536 0 40 JHAB CCCNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c2ccccc2O1 9721306 UCRQGSDTVMMIBV-XMMPIXPASA-N 472.545 3.671 0 40 JHAB O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739751 FWALLRLQDMMAMU-UHFFFAOYSA-N 459.524 3.606 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)Cc1coc2cc(C)c(C(C)C)cc12)[C@H]1CCS(=O)(=O)C1 9818236 ZCAZPZDTWNVODR-HKUYNNGSSA-N 463.596 3.765 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1C 10443477 HXGDJSPCBNATKV-CQSZACIVSA-N 468.959 3.627 0 40 JHAB CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1C 10536772 QTRUNTVBENNABV-UHFFFAOYSA-N 484.574 3.998 0 40 JHAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2nccn2C)c1 10748120 VCPPZYRNQPWSNM-GOSISDBHSA-N 456.351 3.812 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(-c2cn3ccccc3n2)cc1 11197915 GKIIJQRGSGUFDZ-UHFFFAOYSA-N 490.585 3.594 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(Br)cc2)c2cccnc2)cc1 11907053 AJXUCLDHNQUGDK-FQEVSTJZSA-N 475.364 3.798 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478445 NBJDXWTUUKLLLE-QFIPXVFZSA-N 494.527 3.971 0 40 JHAB CCOC(=O)c1sc2nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc(C)c2c1C 12739531 ZOVCNVKQXJMVCO-UHFFFAOYSA-N 459.593 3.601 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)Cc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 12746583 DEJFSAYXYMOQTE-UHFFFAOYSA-N 476.552 3.772 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1cccc2cccnc12 12768208 UZFNVHVFVIBNGK-HXUWFJFHSA-N 478.039 3.647 0 40 JHAB 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NC1=NC(SCC(=O)Nc2ccc(Br)cc2)=N[C@H](c2c[nH]c3ccccc23)N1 13579111 LAUAFUGYLFGLEL-QGZVFWFLSA-N 457.357 3.575 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)c(OC)c1 13942524 SEVSTCSMVNPZDF-OAHLLOKOSA-N 452.536 3.945 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c1 14128920 FLMVAWYIMRNPCB-UHFFFAOYSA-N 469.544 3.557 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14928694 RRUSZTPNKREWLY-LBPRGKRZSA-N 481.949 3.754 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]1[C@@H]1CCCN12 15996665 SQMDTXRIWXMHHW-UGCAPWQASA-N 494.389 3.603 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 19502049 AMUNUHTVZGNSHN-YGWSKSRPSA-N 468.525 3.777 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19568062 QQJSTNNGJQGEIM-XMMPIXPASA-N 487.608 3.504 0 40 JHAB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCCN1CCOCC1 19891181 AIGULONESZKCDJ-UHFFFAOYSA-N 464.957 3.795 0 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225964390 GCGPMPINUNITFF-UHFFFAOYSA-N 462.623 3.731 0 40 JHAB COc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)c1 257256256 KKRYVJFMUSCGOS-IBGZPJMESA-N 456.506 3.878 0 40 JHAB CC(=O)N[C@@]12CN(C(=O)C3(c4ccccc4)CCCC3)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257276655 NUPYBQLRWSFVAQ-WWPJHQMMSA-N 473.617 3.825 0 40 JHAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCN3CCNC3=O)cc2)CC1 257320994 VZQNQIZPLGQLEN-HHHXNRCGSA-N 467.610 3.849 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)c2ccccc21 257326865 WYYFQLTUKVDBKZ-NRFANRHFSA-N 450.926 3.936 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260944088 JBGZNIOJCSQKKP-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)c(C)c1 408595685 SOTIXWVLPMXBNH-XMMPIXPASA-N 483.678 3.978 0 40 JHAB CCOC(=O)c1sc2ncn(Cc3ccc(I)cc3)c(=O)c2c1C 408608421 WGWFNWMEVVIZEP-UHFFFAOYSA-N 454.289 3.596 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 408619095 LYQXYHHDISKWFX-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)c1C 408674158 YOILSJJIMNHJSF-HDRMWAHZSA-N 496.563 3.819 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)sc2c1CCCC2 408681769 SMLKQPGISIHYQD-UHFFFAOYSA-N 464.609 3.907 0 40 JHAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704810 TWHFUDUVFSSUOL-GOSISDBHSA-N 466.559 3.518 0 40 JHAB COc1cccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c1O[C@H](C)C(=O)O 409250328 XBHBNMMQCPLBIC-OUZNOSRWSA-N 465.289 3.947 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1C 409323671 PAHALEKJLJMZPU-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB Cc1ccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 1333975 LMVJKZQBEOKUQU-VWNXMTODSA-N 476.581 3.995 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)c1 1339459 SGOUGUNLQCNCNY-SANMLTNESA-N 496.527 3.519 0 40 JHAB O=C(O[C@H](C(=O)Nc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 1786954 HFGXHQKOJOFFOH-VQTJNVASSA-N 467.861 3.814 0 40 JHAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2091484 IXQHPAYCHWBNKN-NRFANRHFSA-N 462.502 3.726 0 40 JHAB biogenic COc1ccc2c(C)c(CCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1 2107602 PQCZWKSTDBSXNP-FQEVSTJZSA-N 455.532 3.545 0 40 JHAB biogenic C[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2622912 NKDYFQFBPHVMMI-SNVBAGLBSA-N 453.804 3.790 0 40 JHAB COc1ccc(-c2cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c3ccccc3n2)cc1OC 2653288 HULXMAAMISWCDO-UHFFFAOYSA-N 465.506 3.700 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 2668095 ZSXCTZBEIUQGEA-FBHQFGEZSA-N 482.989 3.850 0 40 JHAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccc3c(c2)OCO3)cc1 2729826 JICJJVLJUFXTCD-IBGZPJMESA-N 469.563 3.551 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnnn2-c2ccccc2)nc1C 3418080 LCPVOOOBQPXPPJ-UHFFFAOYSA-N 494.602 3.929 0 40 JHAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O 3563494 RFPXKMFKHICOGW-SFHVURJKSA-N 470.245 3.874 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(F)cc4)N4N=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 4542492 ICZYIQCAMFQCRZ-LWSSLDFYSA-N 453.473 3.896 0 40 JHAB CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1cccc(C(F)(F)F)c1 6074345 WPMPPCZLHPTSEA-UHFFFAOYSA-N 494.905 3.960 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 8400722 YMZBQSBVFNQJSC-ONDHQXCVSA-N 472.494 3.831 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1ccccc1Br 8588071 HGKJAQMBESIPHV-UHFFFAOYSA-N 479.381 3.694 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1 8596590 DFEBAXURMKHILE-UHFFFAOYSA-N 469.925 3.898 0 40 JHAB COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCN(c4ccccc4)CC3)no2)cc1 8623836 GLRFRJMXEPFKRS-GOTSBHOMSA-N 474.605 3.857 0 40 JHAB biogenic,in-vitro COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCCC[C@@H]43)C2=O)cc1 8694602 XBXBRAGULDMOJL-XXBNENTESA-N 473.451 3.898 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NS(=O)(=O)c1ccccc1)CC2 8828131 SPVSCSFKYYSZCM-QHCPKHFHSA-N 452.532 3.750 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2I)c(F)c1F 8833264 WIDXWOYQLZCLRB-UHFFFAOYSA-N 484.212 3.983 0 40 JHAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3ccc(C)c(C)c3)n(C)c2=O)c1 9088370 VATNXEMYWYDXAG-KRWDZBQOSA-N 457.578 3.966 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)NCC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1 9171618 JXJMUVPCDILOLA-UHFFFAOYSA-N 479.537 3.881 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 9191002 JKNMBXLVRSIXCT-FQEVSTJZSA-N 473.595 3.724 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1S(=O)(=O)NCc1ccccc1 9194669 XJZSQDWOLSJQDE-IBGZPJMESA-N 452.576 3.925 0 40 JHAB COc1ccc(NC(=O)[C@H](Sc2nnnn2C[C@H]2CCCO2)c2ccccc2)cc1Cl 9216699 TZOOWQVWLOZPFT-VQIMIIECSA-N 459.959 3.986 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1Br 9327672 ACMMLWJSDCZZJQ-UHFFFAOYSA-N 494.802 3.892 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2ccnc2)cc1 9337947 MJDFAGVPOBXDIB-MYUZEXMDSA-N 467.529 3.670 0 40 JHAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 9412021 IDGWRWIBEWJLPF-HFZDXXHNSA-N 477.467 3.899 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O)N1CCOCC1 9471617 JVLGZMPFHVRGFR-LPYMAVHISA-N 479.533 3.724 0 40 JHAB CCCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2ccc(Br)cc2c1=O 9493260 KWDYRUCGQYGKIL-UHFFFAOYSA-N 476.396 3.986 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)c1 9540658 CPXYBQWWCOAZDY-UHFFFAOYSA-N 475.545 3.684 0 40 JHAB COc1ccc(-n2c(C)nnc2SCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1 9548828 GGGKUOFBSZFXQB-UHFFFAOYSA-N 476.606 3.854 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)s2)cs1 9725485 YGHULDOWVXGHLQ-UHFFFAOYSA-N 490.676 3.961 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9731462 BWPBRJIFHRWHLK-FQEVSTJZSA-N 478.574 3.899 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1 9743630 DSLLEFBQSGVMFK-UHFFFAOYSA-N 461.500 3.839 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)nn1-c1ccccc1F 9813940 PNNTXCAGWSTWNC-UHFFFAOYSA-N 458.497 3.917 0 40 JHAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2cccc(Cl)c2)C(=O)N(C)C1=O 9974134 DPUZHVBPFQVZAF-UHFFFAOYSA-N 476.917 3.525 0 40 JHAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 10220650 KEPNPZRLZSIYDZ-UHFFFAOYSA-N 459.549 3.840 0 40 JHAB CC1CCN(CCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1 10540360 RVSTYUVKBVEROB-UHFFFAOYSA-N 464.031 3.774 0 40 JHAB O=C(Nc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 10911489 UDAUCMZAHLNKRR-UHFFFAOYSA-N 472.570 3.998 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)N1CCC(Cc2ccccc2)CC1 12237662 JBRHAABVWDRNAQ-UHFFFAOYSA-N 461.953 3.717 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(C)cc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415305 BHAJPDOGKAYKPS-UHFFFAOYSA-N 464.507 3.580 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc2ccccc21 12519960 ZANDLBQNJPYWMD-UHFFFAOYSA-N 458.609 3.962 0 40 JHAB C[C@H](OC(=O)c1cccs1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12533233 CCUGRCNARWCWGW-ZDUSSCGKSA-N 456.973 3.760 0 40 JHAB C[C@@H]1C[C@@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)C(=O)O1 12596787 UPRUTSBVOCHTOS-OXQOHEQNSA-N 484.603 3.515 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)nc2cc(S(N)(=O)=O)ccc21 12628106 BDXNZMSMLFFMDO-JTQLQIEISA-N 456.952 3.615 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c(C)c1 12770242 ABBIUXHFJQMQQW-LJQANCHMSA-N 472.607 3.661 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc(I)cc1 12807029 IPRBDYMXKNPYKH-UHFFFAOYSA-N 479.343 3.970 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13069018 IOWQHLVHLZIWKZ-UHFFFAOYSA-N 457.596 3.579 0 40 JHAB COc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1cc(C)ccn1 13503684 YLUFOELFSCUTOM-UHFFFAOYSA-N 478.524 3.606 0 40 JHAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1 13691431 CBKKVSHZQCCVQI-UHFFFAOYSA-N 485.540 3.900 0 40 JHAB biogenic O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@H]1CCCN1c1ncnc2ccccc12 14018601 VMCVOCQFEDDOGB-PLDFPGSMSA-N 491.548 3.590 0 40 JHAB O=C(Nc1nnc(CSc2ccccc2)o1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14018671 JSXVYRVHWDSDKJ-OAHLLOKOSA-N 476.555 3.540 0 40 JHAB O=C1CCSc2ccc(C(=O)NCCN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2N1 14241543 OLMSPDSVONNPBD-PDGQHHTCSA-N 453.545 3.587 0 40 JHAB COc1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(OC)cc1Cl 14291855 GRYIRQFBFQVGKK-UHFFFAOYSA-N 468.959 3.793 0 40 JHAB CN(CCOc1ccccc1Cl)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 15583537 APGRRXBORRVNHC-UHFFFAOYSA-N 457.379 3.929 0 40 JHAB O=C(NC1CCCCCC1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844219 KWHOJYCPXKCWED-UHFFFAOYSA-N 465.616 3.851 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 17296958 AQILKWOMKAZIKM-AREMUKBSSA-N 491.588 3.679 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19237008 RXMMEWSBLGJVDU-SGDZTBBFSA-N 482.536 3.716 0 40 JHAB CCOc1cc(C(=O)OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)ccc1OCC(C)C 19317271 QPSSFVBFYOTBAJ-UHFFFAOYSA-N 471.550 3.879 0 40 JHAB COC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 19938099 BIBQXJPOGOARIO-OAQYLSRUSA-N 482.602 3.920 0 40 JHAB Cc1ccc(NC(=O)COc2cccc(C)c2C)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797111 KJZGQEGAJOTRSK-UHFFFAOYSA-N 475.549 3.994 0 40 JHAB O=C(NCc1cccc(CN2CCCC2=O)c1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 29413993 OSDXDFGDVDDFCX-UHFFFAOYSA-N 481.549 3.679 0 40 JHAB CC12CN(C(=O)c3c[nH]c4ccccc34)CC(C)(CN(C(=O)c3c[nH]c4ccccc34)C1)C2O 32124436 XDSMUWUCHCAHAV-UHFFFAOYSA-N 456.546 3.635 0 40 JHAB biogenic COc1ccccc1N1C(SCc2ccc(Br)cc2)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640842 SOEKSBMWFLJIJP-RDJZCZTQSA-N 467.410 3.733 0 40 JHAB COc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(OC(F)F)cc2)C(C)C)cc(OC)c1OC 32969014 MVVNUXWSGVLSQL-GOSISDBHSA-N 452.454 3.707 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c1C 33026607 JFFGTLDQODKZSY-VQTJNVASSA-N 454.596 3.650 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 35840300 RCAXHWZXXKIDTF-UHFFFAOYSA-N 470.957 3.767 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1 38755466 CQBNTROTZIJCBQ-JOCHJYFZSA-N 461.628 3.828 0 40 JHAB CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)cc1OCC 39990559 HHWZZEDMFRAGAD-UHFFFAOYSA-N 479.581 3.796 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)cc1 40399665 RMUYNERPHNISTE-SFHVURJKSA-N 493.495 3.674 0 40 JHAB COc1cc(C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 56945453 DJTYQHUPDVHYKG-OAQYLSRUSA-N 483.540 3.738 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414964 LIWBRFVCYFQXPF-HSZRJFAPSA-N 468.985 3.560 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)cc1 57426573 AYEARYVJQJMEFZ-UHFFFAOYSA-N 463.559 3.846 0 40 JHAB COc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCC(=O)N1CCOCC1 96634971 QQPVRTWFDGREKQ-RCCKNPSSSA-N 478.545 3.575 0 40 JHAB O=C(CNC(=O)c1ccccc1)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 97996364 CRLYUZRBFUYCNL-GZTJUZNOSA-N 478.357 3.576 0 40 JHAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(N(C)C)cc2)c1 100433581 LOHMUJMAIFAWKO-GOTSBHOMSA-N 450.583 3.515 0 40 JHAB CNC(=O)c1cccc(NC(=O)Cn2c(=O)c(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc3ccccc32)c1 102453939 TXLPGFQREPNKAF-NGOKVRLYSA-N 487.604 3.800 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)/N=c1/sccn1Cc1ccc(Cl)cc1Cl)C2=O 104944465 XNMAOGITTLMREX-WNPLNHMASA-N 481.405 3.833 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc43)ccc2Cl)C1 108831708 SAYZQTVSHREYBK-IAGOWNOFSA-N 491.009 3.895 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1 141277497 OBADZVIUKQQTLO-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 216390617 JOOVLCOIGOBEFF-HXUWFJFHSA-N 454.552 3.999 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 222678102 RMJJMQVNPWYHLO-UHFFFAOYSA-N 493.585 3.670 0 40 JHAB CCOc1ccc(N(CCCC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 222679241 OHDPXTKTPUXUAP-KRWDZBQOSA-N 464.584 3.526 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1 222795994 LLGNVQRMMVLDEZ-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222803530 RIPBSZWLYHRHDS-INIZCTEOSA-N 498.020 3.577 0 40 JHAB CSc1nnc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)s1 223412484 NBPPDWGLNNRPGH-UHFFFAOYSA-N 452.558 3.618 0 40 JHAB Cc1cccc(N(CCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1C 223668687 MPXYALIGWTYADN-MDWZMJQESA-N 469.651 3.707 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224125952 JOCMXLSUUNZJJR-NRFANRHFSA-N 487.666 3.513 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224546029 DXMDADYJGJWDNL-QHCPKHFHSA-N 463.578 3.642 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccccc1OC 224579263 SFGMDKSOJWZDEO-UHFFFAOYSA-N 456.520 3.573 0 40 JHAB CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C)c(C)c1 224640825 HXQRVFZRZSQBBB-NRFANRHFSA-N 460.596 3.888 0 40 JHAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc1 224675387 JAPRVKCHCSXISD-INIZCTEOSA-N 463.372 3.778 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 225486739 YFJLWMJPDNKUOC-UHFFFAOYSA-N 455.414 3.752 0 40 JHAB CN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225805463 RZUZISZADUTGGH-IEBWSBKVSA-N 467.012 3.689 0 40 JHAB COc1cc(NC(=O)COc2c(C)cc(C)cc2Br)cc2sc(NN)nc12 226313611 YZQVFRFVRHEIPI-UHFFFAOYSA-N 451.346 3.987 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cnc3ccccc3c2)C1 257259785 KZZIMRSNKZURDS-FQEVSTJZSA-N 458.518 3.837 0 40 JHAB O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccccc3F)N2C(=O)c2cccc(-c3cncnc3)n2)N1 257263646 LQVLVESJYWQMKP-IEXUWNMDSA-N 459.525 3.562 0 40 JHAB CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCCN2C(=O)CCn2cnc3ccccc32)n1 257329244 XJBODTFFPQFAIK-DEOSSOPVSA-N 497.603 3.802 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260838464 SAOOPEXWOMPIHK-QAPCUYQASA-N 466.987 3.842 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H](C)c3ccccc3)Oc3ccc(C)cc32)cc1 260848670 OXBFMHPLRNFBPY-DFBJGRDBSA-N 480.586 3.880 0 40 JHAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408601010 DLACEBCUGPFNRA-LBPRGKRZSA-N 480.892 3.690 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408644731 SVXXQDPJPZLYNR-QIJUGHKUSA-N 458.514 3.663 0 40 JHAB CCc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 408656824 JHTGTFCJYTZSHF-PAIGMYNKSA-N 494.547 3.623 0 40 JHAB COc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 408662484 DTHCIYMOQFNKKV-UHFFFAOYSA-N 456.495 3.551 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408664108 YTELQCUJANDAOC-PMACEKPBSA-N 454.910 3.764 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@@H]1c1cccs1 408766600 DDEUKMNEQHCGAC-JKALPCAWSA-N 489.018 3.912 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(F)(F)F)c3)c(=O)n2[C@@H]1c1cccs1 408869420 PGWBBWHKVYAWJT-MUMAZLPKSA-N 493.532 3.900 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1O 408932467 CFBGBCGWYBHWFG-NVNXTCNLSA-N 481.299 3.977 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccccc2)cc1Cl 409027896 FXXBKKNZOGFYFD-UHFFFAOYSA-N 457.939 3.581 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccccc2)cc1OC 409121680 ZCNCFPOYQSIAQX-SFHVURJKSA-N 454.548 3.777 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21 409147104 UVWQIHOHGVUYGO-JCMHNJIXSA-N 479.558 3.519 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(F)c(Cl)c1 409149003 VRUPAEUTRIOSJV-LLVKDONJSA-N 469.694 3.776 0 40 JHAB COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cc(C)cn1 585279016 BTVSSPPQLOEMBT-NDEPHWFRSA-N 495.620 3.620 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc(C(C)=O)c3)[C@H]21 604418816 HNFKELXQNXXNPK-VWLOTQADSA-N 485.496 3.660 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cncnc2C)Cc2cc(F)c(F)cc21 643581274 IMMZJTLQRSJYLW-UHFFFAOYSA-N 473.568 3.953 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1339444 XWHCBADWRRNCHB-SANMLTNESA-N 480.528 3.506 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@@H](c1ccco1)N(C(=O)c1csnn1)c1ccccc1 1357060 OLPDUYVOXGTERX-OAQYLSRUSA-N 462.487 3.564 0 40 JHAB COc1ccccc1C(=O)N1CCC[C@@H](c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)C1 1364142 ZNKWEXKGDOYPQH-OAHLLOKOSA-N 453.495 3.791 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134271 ZNVPABGPHIXZOU-HSZRJFAPSA-N 494.527 3.598 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc2c1 8582516 JDHNYECBKRLPNP-BWKNWUBXSA-N 470.577 3.798 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C 8582531 WCTBDMYGSHFUEL-OFVILXPXSA-N 470.577 3.853 0 40 JHAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NC3CCCCC3)n(C)n2)cc1 8635390 NXBAWCOPADRMBT-WPYKKVEZSA-N 451.615 3.905 0 40 JHAB biogenic,in-vitro Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)no1 8672534 JKLKILRFWVGNEN-XMMPIXPASA-N 495.605 3.987 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 8720007 WQEOWLCPMLMKCX-LJQANCHMSA-N 483.572 3.501 0 40 JHAB COc1ccc(-c2nc3[nH]c(C)c(CCOC(=O)c4cccc5ccccc45)c(=O)n3n2)cc1OC 9289278 GHQHLFYPTKHDPS-UHFFFAOYSA-N 484.512 3.963 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9389516 NSNJATGUCMQSHD-UHFFFAOYSA-N 483.977 3.963 0 40 JHAB O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1 9463284 NBPDKGDPBBCPJF-SFHVURJKSA-N 495.001 3.596 0 40 JHAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccccc1NCCO 9490942 ORXATPAFFVYNLA-NRFANRHFSA-N 467.909 3.872 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4c3OC(C)(C)C4)cc2)c1C 9572563 SCHBOFOFXNXUHY-UHFFFAOYSA-N 471.535 3.823 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4cccc(F)c4)cc32)cc1 9739153 UDRICXQOOUATLB-UHFFFAOYSA-N 467.522 3.853 0 40 JHAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 9867967 QJQSSOCLTRBBED-OXQOHEQNSA-N 450.564 3.600 0 40 JHAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 9867977 QJQSSOCLTRBBED-UZLBHIALSA-N 450.564 3.600 0 40 JHAB Cc1sc2ncnc(N[C@H](C)C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2c1C 9951023 VUOGKELVVSWEER-CQSZACIVSA-N 481.578 3.715 0 40 JHAB Cc1ccc(N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2)cc1 10504544 PALSVJDSJWTIPE-UHFFFAOYSA-N 479.602 3.661 0 40 JHAB O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 11916153 YFAZNJRLGDPZJG-UHFFFAOYSA-N 478.439 3.964 0 40 JHAB COc1cccc2cc(C(=O)Nc3cccc(F)c3)/c(=N/NS(=O)(=O)c3ccccc3)oc12 12437562 DGJDUOYNIYLHFP-RWEWTDSWSA-N 467.478 3.627 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 12490074 OMCREZOLZFLRGX-WIOPSUGQSA-N 491.613 3.856 0 40 JHAB O=C(Nc1ccnn1C(=O)c1cc(Cl)c2c(c1)OCCO2)c1cc(Cl)c2c(c1)OCCO2 12600271 IXCNXWBPQPEWQR-UHFFFAOYSA-N 476.272 3.673 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2ccccc2c1 12776151 MDYOGCLMIDRTFA-CRYYWNKWSA-N 473.529 3.646 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(C)[C@H](C)c1ccc(-n2cncn2)cc1 12886339 QOLZJZDDZRDMDB-OAHLLOKOSA-N 475.334 3.812 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1 13024462 UYDHNGCGGBJJEE-RUZDIDTESA-N 495.624 3.741 0 40 JHAB COc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 13030595 LGIPNGGOLHJKEA-AREMUKBSSA-N 489.576 3.965 0 40 JHAB CCn1c(CCC(=O)Nc2ccc(F)c(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 13042424 XAWXQXVJPDMESX-UHFFFAOYSA-N 452.939 3.670 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 13064284 INOZRACELRVJBR-GMAHTHKFSA-N 466.586 3.598 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(C)c1 13073471 SUYWEYMWAZXQLS-UHFFFAOYSA-N 471.623 3.887 0 40 JHAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c1 13119854 VPFSXMQFXBZIEI-UHFFFAOYSA-N 469.567 3.505 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508925 VCKLZENAZHJPHP-VWLOTQADSA-N 491.979 3.930 0 40 JHAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 13575082 YQDIDOVHOJBEOF-KKPNIWNPSA-N 476.964 3.583 0 40 JHAB Cc1sc2ncnc(NCC(=O)N3CCN(Cc4ccc(Br)s4)CC3)c2c1C 14165982 MAPWOUPKIGYSDA-UHFFFAOYSA-N 480.457 3.888 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 15511470 OUQMHWURJZQJNE-UHFFFAOYSA-N 458.458 3.633 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(OC)c(OC)c2)c2cccs2)cc1 15780929 WTIJQIFFJPSUOZ-OAQYLSRUSA-N 461.561 3.719 0 40 JHAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)oc2c1 15831220 XKRBLJNMMXIZRB-SFHVURJKSA-N 459.951 3.893 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 16260270 QVVULHBLEJMUKG-GOSISDBHSA-N 465.575 3.862 0 40 JHAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2cc3c(cc12)CCC3 16631355 GBOAVMVSANTGAV-JOCHJYFZSA-N 463.530 3.961 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1 16698947 ZYDIDNQKDUQBMH-GFCCVEGCSA-N 450.866 3.611 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)cc4)c3n2)cc1 16847672 GZVMWDATIMGSAV-UHFFFAOYSA-N 455.478 3.585 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20048953 CWGULOIMEHFKPC-UHFFFAOYSA-N 453.029 3.929 0 40 JHAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 20451492 OKWCEDULMUKNGQ-MRXNPFEDSA-N 464.609 3.998 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F)C(=O)OC 20731229 KGOQUXBMIMUHTA-DPZKZMLUSA-N 467.339 3.556 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 22231414 ATDYGIWQEGFSEL-LJQANCHMSA-N 468.575 3.918 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1 22271231 WAHITEYOCPXJSP-QHCPKHFHSA-N 472.994 3.945 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 22757756 PPZUREDJQCTIFP-UBXANZILSA-N 497.414 3.869 0 40 JHAB CN(Cc1cccc(Cl)c1)C(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 23261447 QPHQHCJZZGVVEJ-UHFFFAOYSA-N 482.934 3.574 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)c(C)c1 23989351 VKSXLSHEHSHGNJ-UHFFFAOYSA-N 493.589 3.823 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c4ccccc4n3)c(=O)n2[C@H]1c1ccccc1 28627788 WKNSFEDQRVZCNM-IMEWXKHHSA-N 475.957 3.610 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2C)c(C)c1 32640007 ARSRGAOOOPCVHU-TZIWHRDSSA-N 457.621 3.634 0 40 JHAB COc1ccc(C(=O)OCc2nc3ccccc3nc2C)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 32722834 JUBMPBZSLALENC-IRXDYDNUSA-N 483.590 3.970 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)O[C@@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2 32865496 BOCLHZYGZAYCKX-INIZCTEOSA-N 472.501 3.577 0 40 JHAB Cc1nc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2)nn1-c1ccc(F)cc1 32933503 GCVUNCWKUZBWTE-UHFFFAOYSA-N 483.500 3.585 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 33154891 PYLNQBYANVIWKY-FCKOQQNDSA-N 476.598 3.930 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@H]1c1ccccc1 33421843 UQWAWNQOEUUGKU-FCYPAOMHSA-N 496.588 3.987 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 36447002 RGEDAKVRTQUZLH-SFHVURJKSA-N 455.605 3.749 0 40 JHAB CC(C)c1c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cnn1-c1ccc(F)cc1 40072560 GFYFADHUMPKQNC-UHFFFAOYSA-N 466.513 3.767 0 40 JHAB O=S(=O)(c1cccc(Cl)c1F)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 40149779 NKKRVXVCNMEVCR-UHFFFAOYSA-N 471.341 3.689 0 40 JHAB CCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40396833 MXELNEZGNBWKTI-UHFFFAOYSA-N 457.465 3.805 0 40 JHAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nn12 57316319 FXPIAQWUXSDEAW-UHFFFAOYSA-N 498.590 3.568 0 40 JHAB Cc1cc(Br)ccc1NC(=O)Cn1c(=O)n(CCC(C)C)c(=O)c2ccccc21 57526163 KHNMENBXPGERCZ-UHFFFAOYSA-N 458.356 3.919 0 40 JHAB C[C@@H](NC(=O)Cn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCCCO2 64814351 OPPTWVCMEGKWLI-CYBMUJFWSA-N 477.439 3.865 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1OC 67216273 LXJYELWWLKNYIZ-UHFFFAOYSA-N 481.555 3.973 0 40 JHAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@@H](C)NC(=O)OCc4ccccc4)C3)cc2n1 72341307 ZRYOSIZNFXQCBI-WBVHZDCISA-N 475.471 3.687 0 40 JHAB Cc1ccc(CN2C(=O)N=C(O)[C@]3(Cc4c(nc5c(C)cccn5c4=O)N4CCCCC[C@@H]43)C2=O)cc1 96833036 AAQPCKVZOLQTRL-LYZGTLIUSA-N 499.571 3.722 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 103460033 FFZPMNKNCANKIU-UZZNCIHVSA-N 476.960 3.977 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)C2)cc1 222590340 VLJKJWXVTXAHQO-HXUWFJFHSA-N 488.606 3.539 0 40 JHAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCN1CCOCC1)c1ccccc1 223416264 SOXMOOCWCHRTPC-XMMPIXPASA-N 458.002 3.658 0 40 JHAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1 224033543 IPZXDOQZIZJVKG-UHFFFAOYSA-N 460.596 3.631 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1 224173634 LUGVBNCGXZIXFQ-HNNXBMFYSA-N 470.642 3.503 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 224664454 PIXDZSLFRWYUFQ-OAHLLOKOSA-N 451.336 3.909 0 40 JHAB CCOC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1C 224704465 UCBLIJIWZPFIQL-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224718797 WKXUONDLRAEEKP-LJQANCHMSA-N 494.057 3.666 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)COCc3nc4ccccc4n3C)n2)nc1 257267207 MGJKOMWBEWKGTF-QHCPKHFHSA-N 484.560 3.804 0 40 JHAB O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408602192 IGGBEAXWUYXDGU-LJQANCHMSA-N 464.374 3.594 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@@H]2C1 408648318 XVTKQLSEZXUIDT-HIIFVVRCSA-N 460.530 3.566 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)c1 408655999 FANKGWOZCGRFCG-UJUVCNOISA-N 462.502 3.610 0 40 JHAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccco1)c1ccc(I)cc1 408848553 XEUHJNWPRYKQFD-UHFFFAOYSA-N 472.238 3.785 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 409028358 MFYSXZUJEFMVCQ-XMMPIXPASA-N 452.576 3.876 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCCn1cccn1 585273986 HSGRVXDPQOKOBR-UHFFFAOYSA-N 469.557 3.906 0 40 JHAB Cn1c(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc2ccccc21 1565556050 VVJSZFAMROFASY-PWUYWRBVSA-N 480.568 3.611 0 40 JHAB C[C@H]1CN(c2ccnc(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)c2)C[C@H](C)O1 1626737174 OWPOBLVFZIFWGK-PMACEKPBSA-N 458.562 3.920 0 40 JHAB O=C(CN1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C2=O)N1CCCCC1 2037873339 BLIKPTUFUUZOJH-VPUSJEBWSA-N 493.623 3.755 0 40 JHAB Cc1nc(C(=O)N2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)c(C(F)(F)F)o1 2037988411 FHQQRMLPNMFALP-HXUWFJFHSA-N 455.408 3.569 0 40 JHAB CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 894909 WDBWPAUTNLAFOD-UHFFFAOYSA-N 464.635 3.930 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 927427 JINDACSWXWGOQT-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O)C(=O)Nc1ccc(F)cc1 937789 FWLRRJKLDMTWMB-CQSZACIVSA-N 490.443 3.535 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1 1221855 KAHUMQMCZYEAEX-UHFFFAOYSA-N 494.569 3.945 0 40 JHAB Cc1cccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)C2)c1 1334725 HHNUWWOGQDKAKT-GOSISDBHSA-N 462.941 3.545 0 40 JHAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)c1 2102622 YHOOWQNZDNFHNU-NEKDWFFYSA-N 495.535 3.790 0 40 JHAB biogenic CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@@H]1n1oc(=O)n(-c2cccc(Cl)c2)c1=O 2262073 KPQOIHQDACRKLX-QGZVFWFLSA-N 491.978 3.785 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 2643321 XRQVSOIGWCVTOG-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccccc1Cl 2668097 ZSXCTZBEIUQGEA-PZHBDVNGSA-N 482.989 3.850 0 40 JHAB CCCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21 2746441 OJSFIYKCRAFUBI-UHFFFAOYSA-N 487.589 3.918 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O 3412074 STNNUGGXHCHIIK-UHFFFAOYSA-N 476.533 3.680 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N(C)C)cc1OC 3444743 WXVZZIZPFQIXOO-QHCPKHFHSA-N 497.617 3.562 0 40 JHAB O=C(Nc1ccccc1)[C@@H](CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 5014867 OMJBHYAKLUDFAG-HSZRJFAPSA-N 481.508 3.756 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2cc(S(N)(=O)=O)ccc21 6094877 LODCUCUYSMVTNV-UHFFFAOYSA-N 484.550 3.816 0 40 JHAB CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(C)o1 6860713 ZPPZXAKBQLQFLK-OAQYLSRUSA-N 497.621 3.838 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 8584823 FWDIQNAIQDYOGU-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1 8617866 PKMPYZYTZCVUJD-VWLOTQADSA-N 482.602 3.841 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1OC 9120374 APGNOSBSRLZDSE-UHFFFAOYSA-N 454.548 3.501 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 9147025 HPQPLVVHGZJREV-UHFFFAOYSA-N 456.575 3.770 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(N3CCCCC3)n2-c2ccccc2)c1)N1CCOCC1 9204141 SCYPZSQAHLQQHO-UHFFFAOYSA-N 499.662 3.571 0 40 JHAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9223858 AGOZJWWIGDUSDS-UHFFFAOYSA-N 468.604 3.904 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)NC(=O)NC1CCCC1 9390469 LKVGAILHNIKCBN-UHFFFAOYSA-N 453.543 3.993 0 40 JHAB CC(C)c1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 9411048 OYCVCZRYARZNJW-RTWAWAEBSA-N 458.605 3.628 0 40 JHAB Cc1ccc(CNC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 9534108 MASBSOADHOEVIT-UHFFFAOYSA-N 486.619 3.628 0 40 JHAB COc1ccc(C)cc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9569060 INJIXCPCKJFFRQ-UHFFFAOYSA-N 469.954 3.726 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c(OC)c1 9631924 RRLHFZBXAMKZHK-UHFFFAOYSA-N 470.547 3.785 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1 9661226 ZKTDXOADTIVWJY-UHFFFAOYSA-N 461.432 3.605 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1-c1ccccc1 9713790 AAPOYYYNWIPKLK-UHFFFAOYSA-N 485.635 3.871 0 40 JHAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c2ccccc2O1 9724688 OLSZFBNEKXOCSC-PKOBYXMFSA-N 466.588 3.501 0 40 JHAB COc1ccc2c(c1)c(CC(=O)O[C@H](C)C(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 9729907 YHNQGUVLXIVLIW-OAHLLOKOSA-N 456.926 3.863 0 40 JHAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 9753526 JJSQLAKNZFSRRL-QGZVFWFLSA-N 473.558 3.914 0 40 JHAB COc1cc2nc(CSc3nnc(Cc4cccs4)n3C3CC3)[nH]c(=O)c2cc1OC 9833916 PMUWUINSBAJCST-UHFFFAOYSA-N 455.565 3.811 0 40 JHAB O=C(Cc1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9984712 INTQZPMDIKBPDM-UHFFFAOYSA-N 464.971 3.857 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1OC 10127880 MOKCQZGDONYTDV-RIYZIHGNSA-N 460.552 3.539 0 40 JHAB CCSc1nn(CC(=O)Nc2c(C)cccc2C)c(N)c1S(=O)(=O)c1ccc(OC)cc1 10273247 TXMGZPWJOUWNNR-UHFFFAOYSA-N 474.608 3.674 0 40 JHAB Cc1nc(-c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2)cs1 12462408 OJFILSPIJIWZAR-UHFFFAOYSA-N 457.577 3.700 0 40 JHAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12541886 NVMFAXCQLNBGQR-UHFFFAOYSA-N 478.939 3.534 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12552502 BBFMUWUBBZFXAU-UHFFFAOYSA-N 452.532 3.921 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CSc2nccn2-c2cccc(Cl)c2C)c1C 12603980 KTAAMEZAZYZPOE-UHFFFAOYSA-N 465.000 3.829 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12606616 FYQXYJLONDOHMZ-FQEVSTJZSA-N 461.587 3.789 0 40 JHAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)c1 12714126 UEVYMSMHBHJKGN-DEOSSOPVSA-N 463.582 3.867 0 40 JHAB Cc1ccc(CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1 12762781 SOFTWHRYJGDZBH-UHFFFAOYSA-N 465.600 3.887 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12928416 UZDSRQPVROLWLU-MRXNPFEDSA-N 451.470 3.880 0 40 JHAB COc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 12945414 FBHRVPYCXFQVTG-UHFFFAOYSA-N 454.504 3.544 0 40 JHAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Br)O[C@@H](C)C2 12975564 ZUGOIKLKGQDNSN-LBPRGKRZSA-N 483.384 3.674 0 40 JHAB CC[C@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496019 VVMGWYLXMCYJLZ-XMMPIXPASA-N 474.609 3.710 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 13669251 PWKQTHKBDUGMTD-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCC3)ccc2Cl)c(C)c1 13676227 VZHXXMVBBKUROB-UHFFFAOYSA-N 450.004 3.973 0 40 JHAB COc1cccc(C(=O)NN2C(=O)Cc3cc(OC)c(OC)cc3[C@@H]2c2ccc(OC)c(OC)c2)c1 13944105 YVNGRTVYTFVLLN-SANMLTNESA-N 492.528 3.549 0 40 JHAB CC[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)o1)C(=O)NCc1ccccc1 14086266 CFSIALBEJHSOOO-HXUWFJFHSA-N 488.635 3.954 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccco2)N(C)C)ccc1C 14095055 CLQXTOXEQSYPCQ-OAQYLSRUSA-N 455.580 3.836 0 40 JHAB O=C(CN1CCN(C(=O)c2cccc(-n3cccc3)c2)CC1)Nc1ccccc1C(F)(F)F 14095387 GOBZZIBRTMRZFT-UHFFFAOYSA-N 456.468 3.893 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4Cl)o3)CC2)cc1 14112044 LUEDRSLLTXZMLJ-UHFFFAOYSA-N 460.939 3.755 0 40 JHAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)c1 17135738 HXUKWEIKKCXCNZ-UHFFFAOYSA-N 483.532 3.953 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N(C)CC(=O)Nc4ccc(F)cc4)c(=O)c23)s1 17186038 WGADSOOOFBGAKY-UHFFFAOYSA-N 470.551 3.731 0 40 JHAB COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)N(C)C)c1 18016953 GLTJMOYIVIIOGM-SANMLTNESA-N 495.645 3.668 0 40 JHAB Cc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1NC(=O)c1ccco1 18046774 RZEPKJOPMFQRKU-QFIPXVFZSA-N 451.498 3.783 0 40 JHAB Cc1ccc(S(=O)(=O)Cc2nc3sc4c(c3c(=O)[nH]2)CCN(Cc2ccccc2)C4)cc1 19926537 NDRJSWPVHUFOKW-UHFFFAOYSA-N 465.600 3.825 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)c(C)c1 20022197 AFVKFDHBIKOPNL-UHFFFAOYSA-N 476.576 3.702 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2cc(Cl)cc(Cl)c2)cc1 20236071 GAMXKSSAAPCMQB-GOSISDBHSA-N 457.379 3.792 0 40 JHAB CN(C)C(=O)[C@@H]1CN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c2ccccc2O1 21676851 ZEDAFHOJYQEPNL-QHCPKHFHSA-N 495.645 3.971 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)ccc1OCc1cccnc1 23110906 BFKIULAEROYEHY-UHFFFAOYSA-N 490.560 3.582 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(COC(=O)C3CCN(C(=O)c4ccco4)CC3)cs2)cc1 28030291 FDUPNIPLGSOICR-UHFFFAOYSA-N 467.547 3.821 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)CC34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)O1 30135933 JJJFMXYZMKBIHS-NXYOSRLFSA-N 460.640 3.773 0 40 JHAB CC(=O)NCc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)s1 32550023 SPUVMLSXCYNYBQ-FQEVSTJZSA-N 453.589 3.976 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(-n4cnnc4)ccc3Br)cc2)CC1 35684150 LSYNGKWDTFBIDB-UHFFFAOYSA-N 497.397 3.587 0 40 JHAB CCOC(=O)[C@H]1CCCN([C@H](c2ccc(OCC)c(OC)c2)c2sc3nc(C)nn3c2O)C1 36370386 YEEAFOJBHJZCJG-QFBILLFUSA-N 474.583 3.577 0 40 JHAB Cc1ccc(N2C(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@H]43)C(=O)N=C2O)cc1 36383537 FUTJVEUEUOHYOG-RBJSKKJNSA-N 466.541 3.720 0 40 JHAB CCOC(=O)N1CCC[C@@H](C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)C1 40059817 XXXUAYOOCZHVDG-GOSISDBHSA-N 460.552 3.594 0 40 JHAB CCCCN(C)C(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)CC1 40155968 KPNDKMSHDKHEFW-NRFANRHFSA-N 455.624 3.586 0 40 JHAB O=C1C[C@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)N1 40399470 JYKVSIRPTZONAP-INIZCTEOSA-N 472.332 3.605 0 40 JHAB CN(C(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)c1cccc(Cl)c1 57426789 PCIYBIOTQKKRFS-UHFFFAOYSA-N 457.914 3.729 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)nc2)cc1OC 62001817 WDJWVTNAKCSMBP-OCMBFUTKSA-N 472.545 3.536 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3OC)Oc3cc(C)ccc32)cc1 64986386 XDGOOEINCGYHIC-QHCPKHFHSA-N 468.531 3.607 0 40 JHAB CCN(CC)[C@@H](CNC(=O)CS(=O)(=O)Cc1cccc(Br)c1)c1ccccc1 65564980 JMDRJBUHOFURMG-FQEVSTJZSA-N 467.429 3.563 0 40 JHAB COc1ccc(OC)c(-c2cc(C(=O)NCCN3CCC(c4cccs4)CC3)n(C)n2)c1 77104115 UCKXWCDCXHTAJJ-UHFFFAOYSA-N 454.596 3.775 0 40 JHAB COc1ccc(OC)c(-c2cc(C(=O)NC[C@H](c3cn(C)c4ccccc34)N(C)C)n(C)n2)c1 77200997 MAKHMQBMDZLUPS-XMMPIXPASA-N 461.566 3.629 0 40 JHAB Cc1nn(-c2ccccn2)c(C)c1[C@@H]1SCC(=O)Nc2c1c(O)nn2[C@H]1CCOC(C)(C)C1 96118173 UBFIHLMZCHZMTL-YWZLYKJASA-N 468.583 3.691 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1cccnc1)O2 98087176 WDFZBEWWSLXWQG-QFIPXVFZSA-N 451.548 3.974 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222474026 GDDHMAZQIXHWHV-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 223053202 KMGZZXRCXDRPHX-LJQANCHMSA-N 480.346 3.532 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1 223230927 BFMOXAFDFRPKQN-UHFFFAOYSA-N 482.577 3.886 0 40 JHAB CSc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C(=O)N1CCCC1 223663887 QNAAWAYSLDXDDO-UHFFFAOYSA-N 474.648 3.671 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccc(Br)cc1F 224893569 BXJZLMLDZJZTEN-UHFFFAOYSA-N 475.355 3.632 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225416761 VIUHWSAQXJNMDT-QFIPXVFZSA-N 456.583 3.979 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CC(C)(C)O2 225490859 BEDDTLRMKSWXIF-OAQYLSRUSA-N 476.570 3.654 0 40 JHAB CCCOc1ccccc1CCCNC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225590250 OTSGRQWGALABHL-UHFFFAOYSA-N 453.004 3.639 0 40 JHAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc32)cc1 225874860 NTUGAUOPMYNUGS-UHFFFAOYSA-N 469.497 3.523 0 40 JHAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)cc1 257250120 JLCOFEHVLGDCDC-VWLOTQADSA-N 463.534 3.925 0 40 JHAB CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@@H](Cc2cncc3ccccc23)C1 257260944 LFDWPFDCIGMFLR-QFIPXVFZSA-N 467.573 3.643 0 40 JHAB Cc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3cccc(Cl)c3)O2)c1 257290056 QBJPRZNFFFOHCY-YZUZCNPQSA-N 461.942 3.962 0 40 JHAB Cc1nc([C@]2(C)CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)nc2c1CC(=O)N2C 257312321 UNJRIUGTQQYSOC-HHHXNRCGSA-N 473.552 3.623 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)Nc4ccccc4C(=O)O)CC[C@H]3O[C@@H]21 257316122 VEFNFECRVPXOLB-MDBVGZTOSA-N 480.561 3.971 0 40 JHAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCc1nc2cc(Cl)ccc2n1C 257321544 WCCKDYDFWFKHKQ-SANMLTNESA-N 493.011 3.592 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1Cl 260767557 NLENDENBIVERFW-CYBMUJFWSA-N 480.999 3.969 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 408619725 IRZWFYHKWVCQCB-UHFFFAOYSA-N 463.865 3.722 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(C)cc1 408622050 TUBWGLLCZFUSEB-UHFFFAOYSA-N 499.976 3.838 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 408629515 CPFPWEIVZQEZFC-UHFFFAOYSA-N 498.557 3.709 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O 408639016 DUQNGNSONHXFNA-ZECSIRQKSA-N 474.557 3.875 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 408640850 KAHRUAMFBPPKCG-OXADMNAJSA-N 458.514 3.655 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408661084 LZBKFPUFGZJZSJ-WJNSRDFLSA-N 472.541 3.918 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OCC)cc3)C2)cc1 408666839 SVTVIHBTFFMLGK-IBGZPJMESA-N 482.533 3.577 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408673967 YCIMQEXIEJSXKT-IPHXSNPTSA-N 464.905 3.754 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1 408705605 JSDMSTRHMGDTIJ-UHFFFAOYSA-N 450.532 3.968 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@H]1c1ccccc1 408729711 CDZYDMAEEBEYJO-LVSKKATPSA-N 483.387 3.670 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 409062740 ABQYFAWWIJPZOY-UHFFFAOYSA-N 496.629 3.870 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 409063086 GSLWDCUNBKTKPH-UHFFFAOYSA-N 466.559 3.920 0 40 JHAB CCn1c(SCC(=O)Nc2ncccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409152381 IWQBCBYZKNXABG-LJQANCHMSA-N 452.584 3.859 0 40 JHAB C[C@H]1Cc2cc(C(=O)N3CCO[C@@H](c4cccc(OC(F)(F)F)c4)C3)ccc2N1S(C)(=O)=O 622602738 FSLGLSJEWWQNKB-VBKZILBWSA-N 484.496 3.510 0 40 JHAB O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 676695 MZPMSQKDPVOZHN-UHFFFAOYSA-N 482.027 3.843 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1339455 JAYSFOQQNOWJOF-VWLOTQADSA-N 484.491 3.649 0 40 JHAB COc1ccc(NC(=O)c2sc(SCC(=O)Nc3ccc(N(C)C)cc3)nc2N)cc1 1857529 IQVMALQXJLTSSJ-UHFFFAOYSA-N 457.581 3.783 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)cc1 2092923 ALEGXWNTABLZJX-LBNVMWSVSA-N 493.563 3.882 0 40 JHAB biogenic COc1cc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc(OC)c1 2692309 JQHXQPPIZPCMAN-UHFFFAOYSA-N 461.503 3.871 0 40 JHAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 3428033 QUHNZRMGVVPZFC-UHFFFAOYSA-N 474.542 3.894 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 3661525 UWECTNVMJGPQHL-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc12 6321987 GYHKMKCWOIGEAU-NRFANRHFSA-N 450.587 3.645 0 40 JHAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 6408346 VUIRDNORXMMYKF-QFIPXVFZSA-N 451.592 3.901 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCCCCC1)OCCO3 6445223 XTVRXMKAZFARRY-HSZRJFAPSA-N 464.570 3.756 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(F)cc1 6631662 KFSWPCZCSQSZEA-FQEVSTJZSA-N 452.534 3.514 0 40 JHAB CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 8830327 MMCSSRHNDXPKBI-UHFFFAOYSA-N 455.561 3.502 0 40 JHAB aggregator COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2C[C@@H]2CCCO2)cc1 8860962 MYKZTOGGOAFOTR-IBGZPJMESA-N 467.547 3.879 0 40 JHAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 8916568 PCCNYVOXIWKAKV-QFIPXVFZSA-N 454.504 3.583 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1cc(C(C)=O)c(C)o1 8965539 PKABMNCYNHAZNX-UHFFFAOYSA-N 462.568 3.935 0 40 JHAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8966342 WRDBCMKIUSYKSO-UHFFFAOYSA-N 483.619 3.660 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c(C)s3)CC2)cc1OC 9129595 KZIWCOWLEMAPEW-UHFFFAOYSA-N 459.593 3.647 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3ccccc3)n2Cc2ccco2)c1)N1CCOCC1 9316710 XAYXEDQQRWTTCV-UHFFFAOYSA-N 496.614 3.900 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)c2)cc1 9468016 FRQMULFDEYWPSI-UHFFFAOYSA-N 476.558 3.954 0 40 JHAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9492144 YCLRMRXKFAQHJO-UHFFFAOYSA-N 464.587 3.660 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 9515881 BIOSDQMJMHSUSS-LBPRGKRZSA-N 489.903 3.743 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)sc2c1 9664730 FRJJKFKLBKZDIW-AWEZNQCLSA-N 477.995 3.844 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccccc1C(F)(F)F 9761780 BMEWVKWHPUBXDA-UHFFFAOYSA-N 479.386 3.585 0 40 JHAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCc1ccccc1 9831303 ULSADSQDLFOCIE-UHFFFAOYSA-N 469.520 3.523 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C2=O 9864068 QNVYMARXQFIQCB-MYUZEXMDSA-N 489.551 3.795 0 40 JHAB Cc1ccccc1CCNC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 9866708 KQPZVQMAWMWABE-UHFFFAOYSA-N 456.395 3.560 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(F)cc1 10127188 YGSUNYZHXUCJFB-WUXMJOGZSA-N 499.568 3.515 0 40 JHAB CCOc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(C)c2)c2ccccc23)cc1 10273769 MGYGGKQNRYHJIT-SANMLTNESA-N 476.554 3.555 0 40 JHAB CC(=O)N1c2ccc(C)cc2[C@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@@H]1C 10383797 UCBWXRMQTAWQGL-RXFWQSSRSA-N 476.621 3.720 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1C 10443124 SGBGMZGSCOQSJC-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB Cc1ccccc1NC(=O)CSCc1nc(O)c2nnn(Cc3ccccc3Cl)c2n1 12493492 RYEWVEPVYPTRAI-UHFFFAOYSA-N 454.943 3.809 0 40 JHAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 12614120 XHYKTAXVASPWQM-MHZLTWQESA-N 488.613 3.958 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)C(=O)[C@H]3CCCO3)cc2c1 12645275 KOUKBGLFFPZVLV-XMMPIXPASA-N 480.561 3.694 0 40 JHAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCC[C@H]1Cc1ccccc1 12739909 FLLSQWDRYLTTDB-SFHVURJKSA-N 458.488 3.593 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)c1cccc(Cl)c1 12781999 WGNYRWBQCFYOQS-YUNKPMOVSA-N 464.747 3.747 0 40 JHAB CCCCn1c(N)c(N(CCC)C(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c(=O)[nH]c1=O 12853001 PHIBRACMXLKPII-UHFFFAOYSA-N 486.642 3.895 0 40 JHAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)c(=O)[nH]c1=O 12891591 NRFYJPINPNXYCO-UHFFFAOYSA-N 466.538 3.684 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)C1=O 12913508 KRWKKFWPCNACTQ-GDLZYMKVSA-N 498.583 3.549 0 40 JHAB CCn1c(-c2cccs2)nn(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1=S 13071800 IGCMOXNWAKOYNT-UHFFFAOYSA-N 484.072 3.780 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(C)Cc3c(F)cccc3Cl)CC2=O)cc1 13110023 XHBKGRMGGBMCMG-INIZCTEOSA-N 496.004 3.521 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 13506325 MCOINAFJUIPLEP-XMMPIXPASA-N 492.601 3.715 0 40 JHAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C[C@]34C=C[C@H]2O4)cc(OC)c1OC 13608213 DQRQPRCSBVSCTF-CPLTYXLBSA-N 478.545 3.761 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 13682825 KAUWCBZNUVUIAC-UHFFFAOYSA-N 485.433 3.903 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 13778117 JOEPDZDGXOKZOF-ZRDIBKRKSA-N 452.488 3.877 0 40 JHAB COc1ccccc1N(CC(=O)N1CCC(c2ccccc2)=N1)S(=O)(=O)c1cccs1 14302197 NDBRUXFDSHSFGH-UHFFFAOYSA-N 455.561 3.589 0 40 JHAB Cc1cc(N2CCN(CC(=O)Nc3ccc(Br)cc3F)CC2)nc(C(C)C)n1 15033144 KEKLRYMONPYYCL-UHFFFAOYSA-N 450.356 3.571 0 40 JHAB O=Cc1cc(I)c(OCC(=O)c2ccccc2)c(I)c1 15304998 ANHSQCPOHQBLQU-UHFFFAOYSA-N 492.050 3.970 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 15608668 WLZYLZXIIHUSHR-GOSISDBHSA-N 457.596 3.950 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 16000214 YLUQWJAHLLAJBJ-WYNJNVBPSA-N 451.526 3.888 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)CC2)c1C 19861136 RFJAZNLLTXJIQB-QFIPXVFZSA-N 490.069 3.847 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H]2CCCc3ccccc32)cc1Cl 20015822 YFURIPLPJWNTSN-FQEVSTJZSA-N 450.988 3.943 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1Cl 20455949 WSWFWSPKYGJZPT-SFHVURJKSA-N 450.988 3.962 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20485527 GZNYFTCPZQCSSH-QFIPXVFZSA-N 470.079 3.653 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)c1 20492813 ALUQLERRQBWJJN-UHFFFAOYSA-N 479.558 3.656 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 21112331 JSNDJTGLWKSVEQ-TUQDCPSNSA-N 458.518 3.809 0 40 JHAB O=C(COC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1cccc2ncccc12 21465393 URZTVTKEDZFYHP-UHFFFAOYSA-N 493.516 3.899 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccc(N2CCOCC2)nc1)c1ccccc1 21590457 VTANLAJEBBBGBW-XMMPIXPASA-N 461.518 3.772 0 40 JHAB CCC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3cccc(OC)c3OC)N2C1=O 21643820 YZFUPYMESRFKFG-GOSISDBHSA-N 466.563 3.512 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)o1 22915817 ALYLJQBGSJGUMD-UHFFFAOYSA-N 457.534 3.953 0 40 JHAB COc1ccc(N(CCC(N)=O)C(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc1 23053474 KVLKEZSFFUDKQM-UHFFFAOYSA-N 489.395 3.849 0 40 JHAB CN(C)Cc1ccccc1CNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S)nc2c1 24084598 IOTAOVJLYYGMRY-UHFFFAOYSA-N 472.614 3.920 0 40 JHAB COc1ccc(CSc2nnc(Nc3ccc(Br)cc3)c(=O)n2C)cc1OC 28537895 JOTRPVYZZRBYRL-UHFFFAOYSA-N 463.357 3.991 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)CC2)c1C 30779146 GSLASUGACYIZFU-FQEVSTJZSA-N 476.042 3.706 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32640038 NHMMRUMEEVFEQN-OALUTQOASA-N 464.012 3.616 0 40 JHAB COc1ccccc1N1C(SCc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640844 SOEKSBMWFLJIJP-WBVHZDCISA-N 467.410 3.733 0 40 JHAB CCCCCn1nc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c2ccccc2c1=O 32743452 VSSFYNMWDJRAFS-UHFFFAOYSA-N 452.898 3.605 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nc(CN2CCOCC2)cs1 32978507 DXFDXOSFZRSHHN-KRWDZBQOSA-N 471.410 3.675 0 40 JHAB O=C(CN1CCC[C@@H](c2cc3ccccc3[nH]2)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 40135391 NXRFDZUIUKDMID-HXUWFJFHSA-N 466.607 3.771 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 44791985 UORBQKMCMOYTRG-UHFFFAOYSA-N 463.603 3.848 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3[nH]ncc3c2=O)cc1Cl 51316558 TUKWKXSHPIZMNI-UHFFFAOYSA-N 455.927 3.810 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641010 KPNPYHWRSWJQTI-REWPJTCUSA-N 494.621 3.917 0 40 JHAB CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)C1 60033424 AVPSBPKYCKISSX-NVXWUHKLSA-N 478.515 3.717 0 40 JHAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 62575506 OGODXZJNAPQEJJ-OYDLWJJNSA-N 491.698 3.577 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)cc1OC)CC(=O)N2c1cccc(Cl)c1 66089755 SYSCAUKPOWHGGE-QGZVFWFLSA-N 488.949 3.954 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)C1 67217512 QZBILQIWRQARFA-HNNXBMFYSA-N 491.660 3.656 0 40 JHAB CCOc1ccc2sc(NC(=O)Cn3nc4cc(-c5ccc(OC)cc5)nc(C)n4c3=O)nc2c1 67239694 JSSVWBQSZNRTNT-UHFFFAOYSA-N 490.545 3.522 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422429 RXMMEWSBLGJVDU-VYUAFQCHSA-N 482.536 3.716 0 40 JHAB COC1(OC)[C@@]2(Cl)C[C@@H](C(=O)n3c(=O)oc4ccccc43)[C@@]1(Cl)C(Cl)=C2Cl 100708820 MTSGMNVZCQREMW-OCJYXSBASA-N 453.105 3.902 0 40 JHAB CN(C)CCN(Cc1ccccc1)C(=O)[C@H](C(=O)c1ccc(Cl)cc1)n1ccccc1=O 199425081 ZOCPTWARUDMZGD-QHCPKHFHSA-N 451.954 3.516 0 40 JHAB COC[C@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218244367 LPHSLGGSZVDCNY-XYJFISCASA-N 474.829 3.961 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc2ccccc2c1)c1ccc(I)cc1 222764872 RVIOMXDLYVYSPR-UHFFFAOYSA-N 494.354 3.527 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCc3cc(Br)ccc32)cc1 222844477 WNHFHCPETFCJJF-UHFFFAOYSA-N 465.413 3.905 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 223006673 FPSCROMXEHOOGK-LJQANCHMSA-N 480.346 3.532 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)s2)c1 223573439 MXMNZFHKCWFBBB-UHFFFAOYSA-N 485.591 3.526 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(C(=O)c4cccc(OCC(=O)O)c4)[C@@H]3C[C@H]21 257266878 MEYGLYORYDHEHQ-ZNTQHIFFSA-N 467.518 3.778 0 40 JHAB CC(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 257281095 ONOYYCGOMVXVSR-UVPKRVSESA-N 482.662 3.642 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)c(C)c1 260743227 OIDZUGFFOOGCQS-QHCPKHFHSA-N 497.661 3.816 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408658470 JMMJWJGGSFVTFI-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1C 408668826 RDOWRAJPRGFSGG-SXSPYAJSSA-N 458.514 3.718 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408670778 XEBILMSWQDCAAZ-PAIGMYNKSA-N 494.547 3.677 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)cc1 408924352 HAMZKNJGHBBRTD-SFHVURJKSA-N 450.626 3.598 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 409013616 MZNFVGLJZQRLLW-BXUJETTOSA-N 455.488 3.952 0 40 JHAB O=C1CN(C(=O)CCCn2cccn2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643566534 ZMWRPOLDIJOCBC-UHFFFAOYSA-N 498.967 3.985 0 40 JHAB O=C(O)Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CC(=O)NCCCCCO2 643576593 UQWPFONEQUDIDN-UHFFFAOYSA-N 496.995 3.834 0 40 JHAB COc1cc2cc(CN(C(=S)NC[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2cc1OC 895389 RYCCJNANZVHHGG-LJQANCHMSA-N 459.612 3.734 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)o2)cc1 922228 HHKXAMZSGHHVNH-YJBOKZPZSA-N 466.629 3.554 0 40 JHAB COc1ccc(-n2ncc3c(SCC(=O)Nc4cc(OC)ccc4OC)ncnc32)cc1 1346617 UMMWSYFGVFTMAR-UHFFFAOYSA-N 451.508 3.572 0 40 JHAB Cc1cccc(NC(=O)Cn2nnc(-c3ccc(Cn4nnc(-c5ccc(Cl)cc5)n4)cc3)n2)c1C 1351708 RYWUFMSIVRBMSR-UHFFFAOYSA-N 499.966 3.951 0 40 JHAB COc1cc2cc(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1OC 1373600 ISUCAEZYFDRSEQ-UHFFFAOYSA-N 468.583 3.551 0 40 JHAB Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1 1380364 HRVJDGBVFQGLAE-UHFFFAOYSA-N 499.497 3.964 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1 2723880 WHHBYXMASGRKRM-UHFFFAOYSA-N 498.026 3.794 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 3230407 OWFWEXGILMPMHA-XMMPIXPASA-N 478.570 3.926 0 40 JHAB Cn1c(N)c(C(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)c(=O)n(C)c1=O 3242549 CWOSOANLTHNZRI-UHFFFAOYSA-N 462.509 3.779 0 40 JHAB CC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 3841075 ROOGNSXPMFXWKY-LUDSIQSGSA-N 457.596 3.546 0 40 JHAB biogenic,in-vitro CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 4522023 ZYMBRKPUIOABMS-SFHVURJKSA-N 493.010 3.990 0 40 JHAB C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1)c1ccccc1 6283115 XODZSRGHUOHDOW-JXFKEZNVSA-N 465.575 3.874 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)[C@@H](c3ccco3)C2)cc1 8634556 RIKRBDVNUGZKHT-RLWLMLJZSA-N 456.502 3.733 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)C1=O 8705297 IRPJBZBZLHLZQP-RUZDIDTESA-N 460.440 3.631 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2SCc2ccccc2F)CC1 8751256 MGRPNYFIPVVQFL-UHFFFAOYSA-N 489.594 3.870 0 40 JHAB COc1ccccc1[C@H]1CN2C(=O)CN(C[C@H](O)c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789349 IICKFLILYGIDHP-VXOBPHTGSA-N 495.579 3.942 0 40 JHAB biogenic CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)c1 8831659 BHRPGJAKGIZBDZ-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994904 PZCDGTPBWISKKW-OFVILXPXSA-N 480.609 3.772 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Cn3nnc(-c4cccs4)n3)c2)c(C)c1 9319717 GSAHIEYLGVOPOL-UHFFFAOYSA-N 482.591 3.766 0 40 JHAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 9366085 ZXDHJEFMWUIRCJ-IBGZPJMESA-N 469.238 3.746 0 40 JHAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9457356 JVYZQPVWRXWQDQ-UHFFFAOYSA-N 493.891 3.585 0 40 JHAB CC(C)(CO)N(CC(=O)Nc1ccc(OC(F)F)cc1)CC(=O)Nc1ccc(OC(F)F)cc1 9561793 XYCKJMCVGAHRTG-UHFFFAOYSA-N 487.450 3.540 0 40 JHAB CCc1ccccc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9569067 SPEYXEAANCTWLL-UHFFFAOYSA-N 453.955 3.971 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1Cl)c1c(C)cc(C)cc12 9925782 LTYWJGMSFWEZBJ-HSZRJFAPSA-N 486.981 3.538 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1 11865651 PQCZWKSTDBSXNP-HXUWFJFHSA-N 455.532 3.545 0 40 JHAB biogenic O=C(Cn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1 12322175 GZCURPMFMCRVPV-UHFFFAOYSA-N 483.597 3.892 0 40 JHAB O=C(CSc1nc(O)c(C/C=C/c2ccccc2)c(=O)[nH]1)N1CCCC[C@H]1c1cccnc1 12322877 ZSKDKJXEFYJUNZ-ISPXXFMDSA-N 462.575 3.972 0 40 JHAB biogenic O=C(c1oc2ccccc2c1NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1 12508604 YXYOWUANSDFWPT-UHFFFAOYSA-N 454.426 3.725 0 40 JHAB Cc1cccc(N2CCN(Cn3nc(N4CCCCC4)n(C[C@H]4CCCO4)c3=S)CC2)c1C 12517607 RZPHLHJACKSLIK-JOCHJYFZSA-N 470.687 3.980 0 40 JHAB O=C(CNc1ccc(I)cc1)Nc1cc(Cl)ccc1-n1cncn1 12565225 GZHOVFCXAMWLHP-UHFFFAOYSA-N 453.671 3.576 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c1 12696243 CCKJBYAAUNRWBB-UHFFFAOYSA-N 466.559 3.966 0 40 JHAB CCCCOc1c(Cl)cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1OC 12697457 LYKCSTWBXJEZCW-QFIPXVFZSA-N 488.968 3.652 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3OC(F)F)ccc2Cl)C[C@@H](C)O1 12887214 DGKAMUJBBPWAAT-CHWSQXEVSA-N 474.913 3.992 0 40 JHAB CN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 12889225 NCRCQKOJCLNJPQ-UHFFFAOYSA-N 481.593 3.604 0 40 JHAB Cc1ccc(CN2C[C@@H](C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 13000779 RHROKQAZBCEORN-SFHVURJKSA-N 472.383 3.512 0 40 JHAB Cc1cc2cc(CN(CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498935 GUFORGQIXLKYQH-QHCPKHFHSA-N 452.603 3.828 0 40 JHAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501055 BKYKGHNSVGDSOZ-QFIPXVFZSA-N 470.618 3.784 0 40 JHAB CC(C)[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 13813433 YYHVMDIZWSYNEJ-OVCNXMPXSA-N 458.345 3.570 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2c(=O)cnc3ccccc32)cc1OC 14164175 XETJNZVKKHIODQ-HXUWFJFHSA-N 474.542 3.853 0 40 JHAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c2ccccc2)cc1 14244589 DMMGCBGHFDZXCE-GGXMVOPNSA-N 483.568 3.857 0 40 JHAB CN(CCCC(=O)NCC1(N2CCCCC2)CCCCC1)S(=O)(=O)c1ccc(F)cc1 14252503 NYVIUGRCFLQEAW-UHFFFAOYSA-N 453.624 3.531 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)c1ccc2c(c1)OCCO2 15027492 ZTFWCYOGAHQOEP-NRFANRHFSA-N 464.971 3.679 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3ccc(C(=O)NCc4ccccc4OC)cc3)c(=S)[nH]c2c1 16840276 OUAIQFWLUPLYAF-UHFFFAOYSA-N 475.526 3.773 0 40 JHAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc5c(c4)OCO5)no3)c2=O)cc1F 17121096 YEWNGDOYVRFBIY-UHFFFAOYSA-N 476.464 3.997 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17135739 WMMXSCAKCCJZAF-UHFFFAOYSA-N 453.506 3.944 0 40 JHAB C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 17758632 OJOOMIFOJVQADK-HNNXBMFYSA-N 499.643 3.686 0 40 JHAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 18699278 MUPOEADYKQQRKG-UHFFFAOYSA-N 494.901 3.787 0 40 JHAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N(C)Cc4ccsc4)cc3C2=O)c1 18957896 QHPMLPOTLVTCNJ-UHFFFAOYSA-N 462.527 3.981 0 40 JHAB O=C(O)c1cccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2cccnc2)c1 19932983 OSMTZMRRCUCPOX-HSZRJFAPSA-N 458.905 3.868 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20017818 NOTCPZZJLSOQBU-OAHLLOKOSA-N 481.412 3.736 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCc2ccccc2C1 20079972 CUVBYVVMQGITQC-HSZRJFAPSA-N 458.566 3.816 0 40 JHAB CCOC(=O)c1cc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)ccc1Cl 20456934 FQEWDNASGAHLPF-UHFFFAOYSA-N 456.923 3.841 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)NC(C)=O)cc1 21402066 BJAUXRSMVIUAGZ-XMMPIXPASA-N 487.622 3.854 0 40 JHAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22094969 WRRUODACBAOFPX-KRWDZBQOSA-N 491.542 3.869 0 40 JHAB Cc1sc2nc(CN3CCN(CC(=O)N4CC[C@H](C)Sc5ccccc54)CC3)[nH]c(=O)c2c1C 22247674 RULXTBWHIXGKEQ-INIZCTEOSA-N 497.690 3.637 0 40 JHAB CCc1[nH]c(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(C)c1C(=O)OC 22605877 IRZKRVINIUGPGT-UHFFFAOYSA-N 452.580 3.754 0 40 JHAB Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4cc(-c5ccc(Cl)cc5)[nH]n4)nc13)O2 22742239 SHHQWNZXJRAEOH-GOSISDBHSA-N 484.911 3.886 0 40 JHAB CC(C)Cn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c1=O 23126756 OZXLHZVBAXEQSC-UHFFFAOYSA-N 455.312 3.680 0 40 JHAB Cc1ccc2c(CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)cc(=O)oc2c1C 24215018 NBMWNGVOYGOCGY-VWLOTQADSA-N 456.546 3.885 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)cc2)c1C 24575696 MOAKKOHNQQALSF-UHFFFAOYSA-N 457.494 3.598 0 40 JHAB CCOC(=O)c1ccoc1COC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 26242880 WEBYMIOGWFZVIA-UHFFFAOYSA-N 497.569 3.922 0 40 JHAB Cc1cccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccco2)Cc2ccco2)c1 27747614 BIMVFHQUMCIUTO-UHFFFAOYSA-N 466.519 3.834 0 40 JHAB CCOC(=O)C1=C(CN2CCN(Cc3cccc(C)c3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 28631981 IRZQEQYSNNHSTN-SANMLTNESA-N 476.621 3.716 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1ccc(F)cc1 30864153 JMKVNDZOJSQXOQ-UHFFFAOYSA-N 452.573 3.881 0 40 JHAB CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(Br)c1OCC(N)=O 32787843 NULWIKQTQQDTLE-LZYBPNLTSA-N 472.339 3.874 0 40 JHAB COCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 34847735 DRPKCEUFXUXIPT-UHFFFAOYSA-N 453.004 3.609 0 40 JHAB O=C(O)CCn1cc([C@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21 36358868 OSZAYZIPNYTVJH-CIFMFNLYSA-N 465.525 3.712 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C 38755224 CCGCLJPCCAEJPQ-UHFFFAOYSA-N 482.606 3.684 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 38856024 CSGLPYATMPCUKI-MHECFPHRSA-N 493.585 3.733 0 40 JHAB COc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089761 ZBISWKGZUFUFKE-UHFFFAOYSA-N 467.913 3.965 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cn2ccnc2C)cc1 44882378 IFOIESKMPDVUPF-UHFFFAOYSA-N 468.579 3.675 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)NC1CCCCC1 67289172 WHEUXUKFYXKNTC-UHFFFAOYSA-N 457.328 3.777 0 40 JHAB O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)cncc21 95920106 RIMWQXNKTUBINQ-UHFFFAOYSA-N 463.094 3.640 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1cccs1 98086658 DUBSTNOFSRTWGP-WLJFKGHSSA-N 476.579 3.632 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)n2Cc2ccco2)C1 103967942 KBJCXXAELNGHJU-OWCLPIDISA-N 462.620 3.507 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222473028 PMCIEHYBFUJCBF-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 222706835 RAMNFTGXKPAIID-MRXNPFEDSA-N 478.998 3.530 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222759191 CWPWBQHVVZUOHH-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 223487356 YCQDNQDLYYBSDV-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 224057991 VRIWAPHCSFWENY-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224235606 DPFCRDLQSGIOOB-QFIPXVFZSA-N 490.940 3.631 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224262312 PTAQWVPPRFWKFX-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225512503 CHBVPOYGUATUDT-UTKZUKDTSA-N 458.580 3.515 0 40 JHAB CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 225553456 DXGMUGRUHXGFEQ-MRVPVSSYSA-N 455.414 3.750 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 226404979 UOVSSRSFXGIFHG-WPOIJDHESA-N 458.514 3.655 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 248376538 CVLJCBJIGSVTKU-TZKYFUQOSA-N 480.536 3.971 0 40 JHAB C[C@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(c2ccccc2)C(=O)CO1 257312056 UMGWPHXSKWKETO-HHHXNRCGSA-N 458.562 3.606 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 260761122 SOOJVJISJBDYER-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)S(C)(=O)=O)cc1 260800801 XRQRCJASDXXDPR-NRFANRHFSA-N 476.595 3.669 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 260890237 CWVAFPHRZUHKKU-GBXCKJPGSA-N 487.666 3.737 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260913027 ZQHVPGJTQYOMDM-LAUBAEHRSA-N 460.571 3.953 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)N1CCCCCC1 408592983 LIGPVDPXHIYOQX-UHFFFAOYSA-N 460.575 3.745 0 40 JHAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408608689 RUQZSJCUJCXMOU-QGZVFWFLSA-N 499.555 3.508 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408654285 BDTZQDMJQACFLE-QWRPJWBDSA-N 496.563 3.964 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OC)cc1 408667374 QNXQZDBDPPHLTM-UHFFFAOYSA-N 454.523 3.889 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cc(C)ccc2C)cc1 409028804 SXSJBTIIIFNEBB-UHFFFAOYSA-N 451.548 3.545 0 40 JHAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409061106 VHVKLMXZVGPKFK-MYPDDRRYSA-O 452.893 3.504 0 40 JHAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c1 409137591 YKLODAAGIGZRLB-QGZVFWFLSA-N 495.605 3.911 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=O)ccc1Cl 409152729 GFIDPNCKODZLQT-RQZCQDPDSA-N 460.895 3.810 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409343551 HGERXLKPUWAJQU-LLVKDONJSA-N 450.977 3.630 0 40 JHAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCc3nccs3)c2C1 643570474 BIKYNGWNFRDFQZ-UHFFFAOYSA-N 472.655 3.643 0 40 JHAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc2c1CCCC2)NC1CCCCC1 887400 UDPNYFFOYMTUOC-UHFFFAOYSA-N 478.622 3.763 0 40 JHAB CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 929025 ADGZIAUMYSGFOQ-UHFFFAOYSA-N 455.540 3.575 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCCC1 1340526 OKLMXTOLQIGGEI-UHFFFAOYSA-N 466.563 3.566 0 40 JHAB FC(F)(F)c1cnc(N2CCN(Cc3nnc(S)n3-c3ccccc3)CC2)c(Cl)c1 3064214 CFAHJCVWJHKFPH-UHFFFAOYSA-N 454.909 3.945 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2cc(S(N)(=O)=O)ccc21 3270053 FOZGRHZBPSBFMF-UHFFFAOYSA-N 452.989 3.868 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1OC 3369992 BSPFOOIGELXAQT-OAHLLOKOSA-N 452.463 3.583 0 40 JHAB COc1ccc(C)cc1NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 3433343 DJRAPNAOJRTHNX-HXUWFJFHSA-N 466.563 3.678 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccccc2Br)o1 3435407 VQIGKRMMIQWYAT-UHFFFAOYSA-N 479.331 3.827 0 40 JHAB COc1ccc([C@H]2[C@H](C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1 4144349 YCTJMJZFSGZSJA-BVAGGSTKSA-N 480.561 3.744 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NCCC(C)C)cc1 6822109 LPVKFAQAYSTOCK-GOSISDBHSA-N 473.643 3.610 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cc(-c2ccccc2)[nH]n1 8706626 LANMCIUHWVKSGN-UHFFFAOYSA-N 476.514 3.901 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)NC(=O)Nc1ccccc1F 8707830 NNNCMIVAXVYTGT-UHFFFAOYSA-N 486.548 3.972 0 40 JHAB C[C@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 8710788 GZWUJROHXHBCDQ-KRWDZBQOSA-N 465.579 3.783 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3cccc(Cl)c3)C2=O)sc2c1CCC2 8825683 PJNJFWBJSVOBLI-QHCPKHFHSA-N 489.981 3.863 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1OC 8855621 HKESFFZXRSBXBB-UHFFFAOYSA-N 496.614 3.886 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1 9108668 BGZOHIAIFIVZCH-QGZVFWFLSA-N 454.552 3.988 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2C2CCCCC2)c1 9257026 VKJWOWUHTBBMSI-UHFFFAOYSA-N 486.623 3.734 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(Cc4ccc(OC)c(OC)c4)s3)CC2=O)cc1 9288763 FFOMMYQHZUPCRT-INIZCTEOSA-N 482.562 3.536 0 40 JHAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)sc1C 9303330 FSWIGCSBFZZQAT-GFCCVEGCSA-N 465.004 3.591 0 40 JHAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)oc2ccccc12 9469348 RERIQESISQKXFU-UHFFFAOYSA-N 469.563 3.615 0 40 JHAB O=C(Nc1ccnn1Cc1cc(Br)cs1)c1cccc(S(=O)(=O)N2CCCC2)c1 9477159 DSMXCXDRVUVSQA-UHFFFAOYSA-N 495.424 3.792 0 40 JHAB COc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(OC)c1 9491260 JGHSLBYZYJUYCA-UHFFFAOYSA-N 483.590 3.599 0 40 JHAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9494478 VCJISINSCPGJGJ-UHFFFAOYSA-N 495.985 3.800 0 40 JHAB Cc1c(Cl)cccc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(F)cc3)nn12 9569023 RIWBCJQYZNHWAV-UHFFFAOYSA-N 457.918 3.856 0 40 JHAB Cc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccco2)cc1S(=O)(=O)N1CCCCC1 10024755 ZOKKXGHDQRXIQP-UHFFFAOYSA-N 471.579 3.997 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c1 10077970 XPAAEHNAIXEUBQ-UHFFFAOYSA-N 497.592 3.971 0 40 JHAB OCCn1c(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)nc2ccc(Cl)cc21 12547289 XLLQUGNCVKDUHG-UHFFFAOYSA-N 488.976 3.531 0 40 JHAB Cc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1S(=O)(=O)N1CCCCC1 12587079 XLAIEYKUBRMTKW-UHFFFAOYSA-N 461.584 3.932 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCc1cccc(Cl)c1)n2C 12604499 PIWIWGRLGRGKCP-UHFFFAOYSA-N 477.030 3.549 0 40 JHAB NC(=O)CCN(C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2)c1ccc(F)cc1 12629518 SDNPBGKIWVIUMP-UHFFFAOYSA-N 452.555 3.891 0 40 JHAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)CC2)cc1 12742195 VHDPUWFHMANKOT-OAQYLSRUSA-N 452.526 3.808 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3cnn(C(C)C)c3n2)s1 12772373 WAGHDAVQGDRBGH-UHFFFAOYSA-N 455.565 3.949 0 40 JHAB Cc1nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(C(N)=O)c(C)c1C 12775187 HESPKFXZPABCAF-GOSISDBHSA-N 455.580 3.723 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(C)c1 12809363 DOMSOPOKTTZIOG-KDURUIRLSA-N 485.650 3.989 0 40 JHAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 12909001 TXNOUOVNWPMAHK-IYBDPMFKSA-N 478.998 3.740 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)[C@H]1c1ccc(OC)cc1 12941952 MGNWXLMQNMLNTK-PGRDOPGGSA-N 477.558 3.534 0 40 JHAB CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1 12978500 FCGFMQYXVXYRQM-UHFFFAOYSA-N 494.616 3.921 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc(-c2ccc(OC)c(OC)c2)no1 12980859 FLTDHANZMZXRLY-VFNWGFHPSA-N 453.495 3.642 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1 13010794 IBRRVZMNZMPMCH-UHFFFAOYSA-N 494.817 3.827 0 40 JHAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)o2)cc1 13068347 ADCCSZVIRQVGSZ-SAPNQHFASA-N 482.562 3.787 0 40 JHAB C[C@@H](Oc1ccccc1F)c1nn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=S)o1 13073126 RZTXJUTUXKKLBL-QGZVFWFLSA-N 492.598 3.590 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)c2)cc1 13679850 PTBZMPHZRJBROQ-OAQYLSRUSA-N 493.585 3.957 0 40 JHAB COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCc3cccnc3)o2)c1 13691824 NXRLJABIQABSPH-UHFFFAOYSA-N 479.514 3.961 0 40 JHAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(CCCN4C(=O)c5ccccc5C4=O)nc32)c1 13724646 CQYNUYVPHRGOFM-UHFFFAOYSA-N 480.528 3.922 0 40 JHAB CCOC(=O)c1cc(Cl)c(OS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c(Cl)c1 15326829 XTYDUMWUZQNNEY-UHFFFAOYSA-N 458.319 3.847 0 40 JHAB COc1ccc(Cc2nn3c(SCC(=O)Nc4ccc(C)c(Cl)c4)nnc3nc2O)cc1 15882086 SYZXGEXRHDGPHT-UHFFFAOYSA-N 470.942 3.517 0 40 JHAB COc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc5c(c4)OCO5)no3)c2=O)c1 16840019 OTVWSAUVIXPLAC-UHFFFAOYSA-N 474.473 3.558 0 40 JHAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NC3CCCCC3)nc2O)cc1 17271343 BVPNEHXFEGQCLY-UHFFFAOYSA-N 463.625 3.899 0 40 JHAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCN(C)CC3)no2)cc1 19796770 URFVMPDADWPVBB-JOCHJYFZSA-N 454.958 3.722 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1C 19909074 MZQPDDUGJUDPAO-VWLOTQADSA-N 480.630 3.717 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 20011090 XHLSASYRFFTUND-IBGZPJMESA-N 468.575 3.772 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)CC2)cc1Cl 20018108 MOZYWFATRSQXBJ-HNNXBMFYSA-N 497.013 3.644 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(=O)(=O)N(C)C)c1 20244774 GLFWXDNLDGGPOW-UHFFFAOYSA-N 488.050 3.758 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 20457914 IYXMYSVVELPTEW-IBGZPJMESA-N 459.587 3.772 0 40 JHAB CCn1c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1 21184909 RDYWBCJPJXNBDY-LJQANCHMSA-N 465.623 3.799 0 40 JHAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccc4)nc23)c(OC)c1 21663719 YLUIZLKPXPOLPR-UHFFFAOYSA-N 454.486 3.972 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2cccc(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697605 VAXQAOLNKRIVPC-AREMUKBSSA-N 481.568 3.568 0 40 JHAB COc1ccc(C(=O)CSc2nnc3nc(O)c(-c4ccc(Cl)cc4)nn23)cc1OC 22720322 VMOVOXGPNHJOQO-UHFFFAOYSA-N 457.899 3.538 0 40 JHAB Cc1ccccc1CN(C)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O 23053615 MYAHBQLRXFKJQL-OAHLLOKOSA-N 490.423 3.599 0 40 JHAB O=C(NC1CCCC1)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4)c(=O)n3c2c1 23126228 GCRRBDFWSFANCY-UHFFFAOYSA-N 493.567 3.580 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)cc1 23983824 FZWIAEJLKGJAAY-UHFFFAOYSA-N 479.562 3.515 0 40 JHAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 26129677 JIPRGRAKGYQJHN-FVJLSDCUSA-N 484.478 3.963 0 40 JHAB Cc1sc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C(N)=O)c1C 28227635 NETRCCYTYQZYER-UHFFFAOYSA-N 465.295 3.958 0 40 JHAB Cc1cc(C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)cc(S(=O)(=O)N(C)C)c1C 31894808 WDSBCVSOVIJGQJ-FQEVSTJZSA-N 482.021 3.913 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1 32975847 ROCSCUBVYUOGDZ-MRXNPFEDSA-N 465.597 3.988 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1nc2c(Oc3cc(C)cc(C)c3)nc3ccccc3n2c1=O 35425359 NKTPGFSTUCSDBR-UHFFFAOYSA-N 497.511 3.879 0 40 JHAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N2 40390415 VYVZOISHQUWRCV-JQWIXIFHSA-N 450.326 3.520 0 40 JHAB Cc1ccc([C@H]2[C@@H](N3CCSC3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 48375339 BYSUIATURIDLJV-LEWJYISDSA-N 453.564 3.622 0 40 JHAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(Br)cc3)c2c1=O 48986538 DMNAGIZGIAAKNO-UHFFFAOYSA-N 481.350 3.913 0 40 JHAB COc1cc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2N)cc(OC)c1 49004458 CTYRGQOVIKSZAV-UHFFFAOYSA-N 492.536 3.929 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2ccc(NCc3cc4cc(OC)c(OC)cc4[nH]c3=O)cc2)C1 57718143 WJCSPWJXMHJPHO-KRWDZBQOSA-N 465.550 3.937 0 40 JHAB O=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1I 57996002 OTXVGUFKBDNUNS-UHFFFAOYSA-N 477.390 3.619 0 40 JHAB CCN(CC)CCn1c(NC(=O)CCC(=O)N2CCc3sccc3C2)nc2ccccc21 59738284 SEHABUJMXUYYPS-UHFFFAOYSA-N 453.612 3.743 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1S(=O)(=O)c1ccccc1 64838466 VNJZBBFIOUDEQS-UHFFFAOYSA-N 493.354 3.838 0 40 JHAB Cc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 67291035 AXPNTUICACIBBS-UHFFFAOYSA-N 473.554 3.890 0 40 JHAB CCc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCN(CC)CC4)c3)coc2c1 95924702 DJMCTTRGMIXXRH-UHFFFAOYSA-N 455.580 3.503 0 40 JHAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100237620 LTSYMGSWVPHCEO-CHHJZCFVSA-N 490.559 3.900 0 40 JHAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 102280837 IWVXHMKUPIUGRT-HDICACEKSA-N 470.909 3.789 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222579368 LIULECGGAZNCAA-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 223053149 KMGZZXRCXDRPHX-IBGZPJMESA-N 480.346 3.532 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 223099349 WDZLXTLIFZGUGD-IBGZPJMESA-N 480.346 3.532 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1Br 223584845 NYBZWJCTWSLDOL-UHFFFAOYSA-N 458.721 3.640 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1NC(C)=O 223602803 QUIDZXZZMCCCKT-UHFFFAOYSA-N 458.540 3.648 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3)no2)S(C)(=O)=O)c1 223764761 LHPAELMIASSHKG-UHFFFAOYSA-N 456.568 3.558 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 223806423 AOYLYVUHDDOKMV-QFIPXVFZSA-N 499.677 3.872 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3C(C)C)S(C)(=O)=O)s2)cc1 224039830 IWWOUMMKXUBKSY-UHFFFAOYSA-N 460.581 3.742 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 224699246 VIENTIYBOFLULW-KRWDZBQOSA-N 494.373 3.922 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225083649 CXUBLLPPKSBLGS-NRFANRHFSA-N 494.057 3.748 0 40 JHAB CCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCN(c3ccccc3)CC2)n1 225885657 XRBHMBQYXIQETK-UHFFFAOYSA-N 453.660 3.736 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1Cl 226047212 GIWQOODXLOLGRL-LBPRGKRZSA-N 487.803 3.709 0 40 JHAB O=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2cccc(I)c2)c1 226323125 HYVQKFSMSALKDN-BQYQJAHWSA-N 452.273 3.516 0 40 JHAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc3ccc(F)cc3)[C@@H]2O)cc1 257318641 VOVZAITXTKRTHH-LUKWVAJMSA-N 460.546 3.740 0 40 JHAB C[C@]1(O)CCN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C[C@@H]1Oc1cccc(F)c1 257341628 ZLEYCSJYKVNTHC-URXFXBBRSA-N 473.545 3.855 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260923947 USOGYKAMLGDLEM-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260942353 IVQXOGWTHUODBM-XXBNENTESA-N 491.629 3.622 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)cc1 408554186 ZYIGGKRYHVJCGL-UHFFFAOYSA-N 458.467 3.674 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccnc1)c1ccc(Cl)cc1 408558600 RYAPHUUSRJYEAP-UHFFFAOYSA-N 459.955 3.564 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1F 408693598 AQGJEBBFBRFJLG-UHFFFAOYSA-N 488.537 3.625 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1C 409173588 JYYOPMMOFMLWFC-DYESRHJHSA-N 451.596 3.912 0 40 JHAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O 409247473 HOQMCYGFFJFYNB-KPKJPENVSA-N 464.721 3.639 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(Br)c1OC 409347493 PYJJXOCGTBGLEB-MHWRWJLKSA-N 483.384 3.761 0 40 JHAB Cc1c(C)n(C[C@@H](O)CN(CCCO)Cc2ccc(OCCN3CCCC3=O)cc2)c2ccccc12 585271210 UDNOLLHIMOOOHF-VWLOTQADSA-N 493.648 3.505 0 40 JHAB O=C1CCCN1CCCOc1cccc(CN2CCC(O)(COc3ccccc3F)CC2)c1 585273297 ZDPJYZRKTIAGOZ-UHFFFAOYSA-N 456.558 3.623 0 40 JHAB Cc1cc(C)n(CCCOc2cccc(CN3CCOC[C@@](O)(COc4ccc(F)cc4)C3)c2)n1 585273960 HCHRMYINOICCBR-HHHXNRCGSA-N 483.584 3.750 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1c1cccs1 628960 YVZUYYSKVSOXTH-DSQJNCLWSA-N 478.595 3.676 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccc(C)cc2)cc1OC 854613 FYVAKDMEEPHQFZ-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 1425341 GQKFWOPNCJZMOR-INIZCTEOSA-N 457.335 3.572 0 40 JHAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccncc1)Nc1ccc(F)cc1 1443246 FWYRMJWZDLQJQU-NRFANRHFSA-N 466.513 3.933 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)sc(C)c1C 1467718 IXDDTVXIRYZEIB-KRWDZBQOSA-N 450.582 3.642 0 40 JHAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)c(OC)c1 2158110 PLQALGLXTNFLJE-BKMJKUGQSA-N 471.513 3.663 0 40 JHAB biogenic COC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O 2184072 WVLCRABZUQSIAV-RGVLZGJSSA-N 463.515 3.798 0 40 JHAB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2291133 ZSCSGSBOLNCNCS-UHFFFAOYSA-N 465.513 3.916 0 40 JHAB Cc1nn([C@@H](C)c2nnc(S)n2-c2cnn(Cc3ccccc3)c2)c(C)c1Br 2809318 PWNRJXFUOXHGEK-AWEZNQCLSA-N 458.389 3.986 0 40 JHAB COc1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)oc1ccccc12 3260260 RRNDQTUKHLNZKD-UHFFFAOYSA-N 466.515 3.868 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1 3296014 TVUZZWDMBRSVNH-UHFFFAOYSA-N 484.306 3.901 0 40 JHAB O=C(COC(=O)Cn1nc(O)c2ccccc2c1=O)Nc1cc(Cl)ccc1Oc1ccccc1 3297077 ZDRPQGMYOJGHPG-UHFFFAOYSA-N 479.876 3.730 0 40 JHAB O=C(NCC(=O)N(c1cnc2ccccc2c1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 4093373 XEWNVIRVTFORAY-AREMUKBSSA-N 497.555 3.786 0 40 JHAB CCc1ccc(OCC(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 4109720 UUKXHBULYXKSMC-UHFFFAOYSA-N 492.601 3.696 0 40 JHAB COc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 6135727 JJJBZCWUETZIJG-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6408339 WEBKGSYNBSYCFX-UHFFFAOYSA-N 452.624 3.674 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)[C@@H](c3ccco3)C2)cc1 8634554 RIKRBDVNUGZKHT-QFQXNSOFSA-N 456.502 3.733 0 40 JHAB Cc1[nH]c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc1Cc1ccccc1 8719892 IIYHFFRSERFAOP-MRXNPFEDSA-N 458.609 3.679 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)c2C(N)=O)C1 8896662 MPVYCFGADOKQHQ-ZDUSSCGKSA-N 473.620 3.896 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)c(C)c1 9033999 ASHXJPBNBMVBDV-BTYIYWSLSA-N 489.322 3.573 0 40 JHAB biogenic CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@H](C(=O)NCc1ccncc1)c1ccccc1 9130509 SAJITZGSJOQWLQ-VVZHRXSXSA-N 486.597 3.604 0 40 JHAB CCOC(=O)C1CCN(C[C@@H](O)COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc3c2)CC1 9136542 JTPNPPALABQGPQ-OAQYLSRUSA-N 495.572 3.792 0 40 JHAB O=C1C[C@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CN1Cc1ccccc1 9245471 KWPHSIBXIYQRBW-KRWDZBQOSA-N 450.926 3.930 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2F)c1 9442518 LPEWYSIIFANFGL-UHFFFAOYSA-N 476.551 3.899 0 40 JHAB COc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1S(=O)(=O)N(C)Cc1ccccc1 9466744 ZQKVIYDLSXDNKD-UHFFFAOYSA-N 492.601 3.604 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2cccc(C(F)(F)F)c2)c1 9510139 OBBARPBJGYIEEJ-UHFFFAOYSA-N 460.474 3.762 0 40 JHAB CCN1C[C@@H](CN(C)C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)Oc2ccccc21 9549098 ZMRJAUVZKKOUHS-HXUWFJFHSA-N 479.606 3.510 0 40 JHAB Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1 9605375 LQEJSUKPVRIGDR-UHFFFAOYSA-N 489.026 3.658 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl)c1ccccn1 9613963 SRTSEBKDCXBLPS-MRXNPFEDSA-N 459.955 3.583 0 40 JHAB Cc1sc2nc([C@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)[nH]c(=O)c2c1C 9643372 VOKVNNOOXYMRJA-INIZCTEOSA-N 482.635 3.931 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(c2ccccc2)C2CCCCC2)C1=O 9646503 ZJGIUJIYJDDVFX-AREMUKBSSA-N 463.534 3.591 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)CC1 9730027 RZGIWFXGWWQHBZ-UHFFFAOYSA-N 458.403 3.573 0 40 JHAB CC(C)OC(=O)C[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1Cl 10225162 CHPCSITXRSNJKR-HXUWFJFHSA-N 478.998 3.865 0 40 JHAB C[C@@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c(=O)c2S1 11726596 QRFJODFXPRZYLU-OAHLLOKOSA-N 481.599 3.830 0 40 JHAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCCCn1c(=O)[nH]c2ccccc21 12426582 WWRYJUNGBLCXSR-QGZVFWFLSA-N 465.453 3.785 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 12479928 NTRXUBDDICBHTL-CUBQBAPOSA-N 497.599 3.539 0 40 JHAB COc1ccc(-n2c(C)nnc2SCC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1 12554746 UPPRNTRRUFKGMC-UHFFFAOYSA-N 462.579 3.580 0 40 JHAB Cc1ccc(NCC(=O)Nc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 12555545 LASQWSRRCHGETE-UHFFFAOYSA-N 479.602 3.657 0 40 JHAB COc1cc(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)ccn1 12558227 WFAYUWQNRKAORH-UHFFFAOYSA-N 459.506 3.784 0 40 JHAB NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703680 GRZROUIEBDHSPT-SFHVURJKSA-N 487.969 3.518 0 40 JHAB CCOC(=O)C1=C(CN(Cc2cccs2)C[C@H]2CCCO2)NC(=O)N[C@@H]1c1ccccc1 12776579 FXELADFTKFVIHT-XMSQKQJNSA-N 455.580 3.600 0 40 JHAB CCCc1ccc([C@H](NC(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)C(C)C)cc1 12781777 HMUKWQQHHJOGLZ-RUZDIDTESA-N 485.650 3.619 0 40 JHAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 13150841 NIALZUCWIQSELY-HSZRJFAPSA-N 470.639 3.938 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498751 PRZXHNXRUQHWSG-VWLOTQADSA-N 490.608 3.878 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499060 JFZUDXPOSHOHBY-XMMPIXPASA-N 492.580 3.687 0 40 JHAB 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CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1 409147401 WIYVPLXJUHHONT-MRXNPFEDSA-N 453.568 3.744 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(=O)O 409357156 JDVGSNCRPVDOAM-RGVLZGJSSA-N 484.530 3.841 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(I)c1 409412384 VVCFAGBMJPSLOT-LBPRGKRZSA-N 488.347 3.629 0 40 JHAB CC[C@@H](C)[C@@H](C(=O)N(CCOC)C[C@@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O 524731441 XYBSMJKCXSZSFX-OAUWFCSDSA-N 455.643 3.797 0 40 JHAB O=C(O)c1ccc(CN(Cc2ccccc2)C(=O)c2nccn(Cc3ccc(F)cc3)c2=O)cc1 585091734 GSXKBMHRCKWZEJ-UHFFFAOYSA-N 471.488 3.972 0 40 JHAB O=C(CCNc1ncnc2ccccc12)N1CCC(c2ccnc(-c3noc(C(F)(F)F)n3)c2)CC1 585266376 UYZYVRHOTUCFDQ-UHFFFAOYSA-N 497.481 4.302 0 40 JHAB Cn1cc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)cc1C(N)=O 642028492 MNFNJEDOSIBUFK-UHFFFAOYSA-N 488.569 3.772 0 40 JHAB CC(C)C[C@H](NC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2)C(=O)O 643577171 IKAUGMGJRKINLA-DEOSSOPVSA-N 495.620 3.597 0 40 JHAB 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CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cnc2ccccc2c1 4092109 DEVYNCLFJSDHLT-JOCHJYFZSA-N 487.564 3.660 0 40 JHAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(C(C)C)cc4)CO[C@H]23)cc1 4235821 JMJVIZZUVGMNAS-WBADGQHESA-N 467.522 3.918 0 40 JHAB biogenic,in-vitro CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(F)cc1 6501403 DZVAODJXKSOYPD-HXUWFJFHSA-N 468.533 3.641 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(C)cc1 6632162 NITYSUIHQWZSTN-HXUWFJFHSA-N 452.534 3.514 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(OC)cc1 6821029 NPSKKCCZYROEDX-HSZRJFAPSA-N 476.581 3.528 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3OC)s2)NC(=O)N[C@@H]1c1ccco1 8756381 WSSWETSOBWQFTN-QGZVFWFLSA-N 487.563 3.847 0 40 JHAB Cc1ccc(-n2c(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)nnc2N2CCCC2)cc1 8777517 FCEUPPMSXWWJTF-KRWDZBQOSA-N 465.579 3.702 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1)N1CCOCC1 8894349 ILYPKZDTOBARDD-UHFFFAOYSA-N 496.614 3.900 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9120788 GHXRIMOZCUCNAX-UHFFFAOYSA-N 475.621 3.797 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1 9219896 GDXXDFYPOIOBRL-HSZRJFAPSA-N 478.549 3.904 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1S(=O)(=O)NC1CC1 9335709 VSYLBFIGDGRMAA-MRXNPFEDSA-N 471.604 3.765 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccc(Cl)cc2)cc1OC 9355926 BOVHAMNJTMKNSU-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC)nc2)ccc1OC 9467324 JSLXAAVSJKPQDC-UHFFFAOYSA-N 455.536 3.562 0 40 JHAB CC(C)CNC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9468656 CXWKSEMNONEFLM-INIZCTEOSA-N 462.595 3.527 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc2cc(Br)ccc2oc1=O 9510982 SNCMLKILPQFSPB-UHFFFAOYSA-N 491.363 3.982 0 40 JHAB O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCc3ccccc32)c2ccccc21)N1CCCCCC1 9519786 POTRNXUYYSXKID-UHFFFAOYSA-N 493.629 3.797 0 40 JHAB COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(c4nsc5ccccc45)CC3)c(C)c12 9576220 RQNMNCCDPJFYFQ-UHFFFAOYSA-N 463.559 3.919 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(-c4cc(C)on4)c3C)C2=O)cc1 9578948 SUMWELJPFMCGHJ-VWLOTQADSA-N 464.522 3.525 0 40 JHAB O=C(NC1CCCCCCC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 9591579 VOPDNXIZBQSRRY-ROUUACIJSA-N 456.033 3.863 0 40 JHAB Cc1cccc(-n2c(SCc3nc4ccc(Cl)cc4n3CCO)nnc2N2CCOCC2)c1 9594392 GFLIWWZRXHPIEI-UHFFFAOYSA-N 485.013 3.700 0 40 JHAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Cc1ccccc1 9670338 YDYUKAYJHWEGCZ-HXUWFJFHSA-N 498.476 3.683 0 40 JHAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N(C)Cc1ccccc1 9689957 BVVMUVBAQNFNLD-SFHVURJKSA-N 481.574 3.718 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc(C)c(C)c3C(N)=O)cc2)cc1 9715011 QDBSTWAIWBDVEO-UHFFFAOYSA-N 459.549 3.526 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1nc2ccc(F)cc2s1 9783091 ZTKXZMGCANOVDF-UHFFFAOYSA-N 488.545 3.723 0 40 JHAB COc1ccc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1OC 9831374 FOPMEWLPGXYXDB-UHFFFAOYSA-N 483.528 3.681 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(-c2nonc2NC(C)=O)n1-c1ccccc1 9878408 BWMQGCKLCONYAW-UHFFFAOYSA-N 463.523 3.569 0 40 JHAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC(C)C)c2ccccc23)cc1C 9909429 SCROTUUQPHFJKS-UHFFFAOYSA-N 453.568 3.954 0 40 JHAB CCCN(C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)[C@H](C)C(=O)Nc1cccc(Cl)c1 10806617 IJYRLFQHVZMQBA-HZPDHXFCSA-N 478.014 3.930 0 40 JHAB COc1ccccc1-c1nc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cs1 11437223 DGHODVDFVQEKFZ-UHFFFAOYSA-N 458.561 3.960 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=S)[nH]c2c1 12416133 NYFANXGBPVGXHT-UHFFFAOYSA-N 465.575 3.717 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N1CCN(c2ccc(F)cc2)CC1 12589003 GUTXKRLRJFDJQK-SFHVURJKSA-N 453.461 3.996 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCC[C@@H]2CNC(=O)Nc2ccccc2)cc1OCC 12937063 KVLONXAJPMASDA-LJQANCHMSA-N 461.584 3.849 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1C 12937292 QQHQNNIARQGOCJ-UHFFFAOYSA-N 469.538 3.954 0 40 JHAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 12973617 DYCNBSFHRLHDSA-UHFFFAOYSA-N 471.561 3.800 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)n1c(-c2ccccc2)nc2ccccc2c1=O 13009670 ZGYOAZCMPGXGEL-GOSISDBHSA-N 490.585 3.822 0 40 JHAB CCOc1cc2c(cc1CNC(=O)[C@H](CCSC)NC(=O)c1cccc(C)c1)O[C@H](C)C2 13027871 NEQPCRPCIQEOPQ-UTKZUKDTSA-N 456.608 3.885 0 40 JHAB CCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccc(C)c1 13113053 MZTIMCATAPPFRW-UHFFFAOYSA-N 477.512 3.928 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)cc1 13135390 YEHJFNHEGZHVCR-KRWDZBQOSA-N 485.631 3.543 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500245 FQPLZEAGPJGOKR-RBBKRZOGSA-N 452.603 3.956 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506058 BNJYJZXRFCZJJJ-QHCPKHFHSA-N 465.575 3.900 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 13575042 KCFUKFUKWKGBTN-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCC(Cc2ccccc2)CC1 13598054 ALJUJVMIGDRRBH-UHFFFAOYSA-N 465.550 3.865 0 40 JHAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCCc1c[nH]c2ccc(Cl)cc12 13692003 IPRXBILXCGLESC-UHFFFAOYSA-N 464.953 3.995 0 40 JHAB Cc1ccc(CN(C)C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 14023347 NZJQSBXFCXHGFH-UHFFFAOYSA-N 486.634 3.612 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1csc(NC(=O)c2ccccc2)n1 14071918 CCQLDTIMJYHLIT-UHFFFAOYSA-N 492.479 3.934 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl 14245345 OAFBYELTEUFKBD-UHFFFAOYSA-N 475.014 3.818 0 40 JHAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N[C@@H](c1ccccc1)c1cccs1 14250654 QOFVFMCNLIMMIX-NRFANRHFSA-N 451.548 3.635 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Br)cc(C)c2OC)c1 16269699 UEDDIZNUXLDBGK-UHFFFAOYSA-N 463.328 3.642 0 40 JHAB CC(C)(C)c1ccc(-c2nnc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)n2N)cc1 19296858 YLMMDAIWKAVGNB-FQEVSTJZSA-N 451.596 3.649 0 40 JHAB COc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1C 19797365 YKSRVDATALJTOQ-HSZRJFAPSA-N 492.594 3.648 0 40 JHAB CCOC(=O)c1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1 20171029 UTKLFACNLKSOLY-UHFFFAOYSA-N 490.585 3.888 0 40 JHAB CCn1c(SCc2nn3c(=O)cc(C)nc3s2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 21667535 VGHNTUYNNAJCQZ-SNVBAGLBSA-N 459.622 3.668 0 40 JHAB Cc1nc2cc(C(=O)OCc3nnc4n(C)c(=O)c5ccccc5n34)ccc2n1-c1ccccc1 22039859 FAANAYAYSZXBMJ-UHFFFAOYSA-N 464.485 3.586 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c(OC)c1 22278513 TYDBVTKFZIXLEI-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)O[C@@H](C)C2 22697295 QZOMIIGBIATMQV-HOCLYGCPSA-N 464.609 3.818 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccc(OC(F)(F)F)c1 22957429 KZTLIAGTIJWLHU-UHFFFAOYSA-N 478.514 3.869 0 40 JHAB COC(=O)c1c(NC(=O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc(C)c1C 23816218 VSVZVTRCZHQXAT-UHFFFAOYSA-N 490.935 3.979 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c1 24612607 FBNGFXHWALQNRK-UHFFFAOYSA-N 463.603 3.860 0 40 JHAB COc1cc(Br)c(CCNC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1OC 27158328 PERMFHAELBOEIV-QGZVFWFLSA-N 493.373 3.817 0 40 JHAB CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1OCC 27988766 MFPMFJUIMILCNQ-FCEWJHQRSA-N 458.458 3.649 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)[C@H]1CCCN(c2cnccn2)C1 29757012 FGUXURFOTSISIJ-FQEVSTJZSA-N 452.990 3.867 0 40 JHAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(OC)cc1 30753096 KBWNPGJRUXREKW-VWNXMTODSA-N 458.624 3.937 0 40 JHAB COc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1OC 32271459 HMXWTCQHMZXXPP-UHFFFAOYSA-N 460.483 3.905 0 40 JHAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 32781207 BSQMRGPBVAQTMY-LJQANCHMSA-N 494.032 3.661 0 40 JHAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@H](C)c1ccccc1Br 32879756 PEIGFORQHNDUEW-JLCFBVMHSA-N 456.340 3.625 0 40 JHAB O=C(CN1CSCC1=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1 32915571 OCCHBNOPCCZHQZ-UHFFFAOYSA-N 450.289 3.868 0 40 JHAB CC(C)CN(C(=O)CCSc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32985931 FVOUWKMREGZTTB-UHFFFAOYSA-N 487.025 3.992 0 40 JHAB COc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C[C@H]3CCCO3)OCO5)n2)cc1 33279739 NZVYIRQRYZMJTK-MRXNPFEDSA-N 494.529 3.655 0 40 JHAB Cc1ccc(CNC(=O)c2c(C)c3c(=O)n(CC(=O)Nc4cccc(C)c4C)ncn3c2C)cc1 33293012 KNKWOOLPWWKPCY-UHFFFAOYSA-N 471.561 3.607 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCCc3ccc(F)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325715 KBRVSDSRKWBONP-OAQYLSRUSA-N 455.555 3.638 0 40 JHAB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1 33586501 XDCAOCHPFLJUGI-HMAPJEAMSA-N 487.537 3.797 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 38756219 ZSVCSXXXKXXSKP-UHFFFAOYSA-N 472.538 3.745 0 40 JHAB COc1ccc([C@H]2[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1OC 40267952 USXLREMUOPJWKE-PKTZIBPZSA-N 456.502 3.551 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[nH]c(=O)c32)cc1 40400421 NDHDPEKQNLZFCT-IBGZPJMESA-N 489.532 3.843 0 40 JHAB O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1ccc(Br)cc1 49009143 SFOCXXIKQMYXLS-UHFFFAOYSA-N 474.315 3.583 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478394 BSEDBWMZFXDLHE-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB CCOC(=O)c1ccc(N2CCCN(C(=O)Nc3cc(NC(=O)CC)ccc3C)CC2)nc1 58323134 LIWACDSZKDLACT-UHFFFAOYSA-N 453.543 3.659 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3cc4ccc(C)cc4nc3C)C2)cc1 60359505 USTKULKKVFNVEL-FQEVSTJZSA-N 451.592 3.991 0 40 JHAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(Cn3cncn3)cc1)C(=O)OC2 62001643 AJBXCRYSGCLOMP-AYSLTRBKSA-N 476.533 3.927 0 40 JHAB biogenic CCn1nc(C)c2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3cccc(OC)c3)c(=O)c21 64817417 ZWAVJMHCKBHPFP-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2C)c(=O)c2sccc21 67218567 ZXQIMRGIBSDWDG-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cccc(Br)c3)C3=C2C(=O)OC3)cc1 71326867 URWYUQONLURMNI-IBGZPJMESA-N 488.363 3.687 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCC(C)C)CC2=O)cc1 198119517 SZTPGZCZRVMJMT-QGZVFWFLSA-N 457.958 3.791 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCc2ccccc2)cc1 222959341 MMWXISMHWTYOQI-HXUWFJFHSA-N 476.573 3.989 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223768052 PGLDSHBKNKRJMO-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC2CCCC2)cc1 223812594 NKTVESQRFFDPQW-HXUWFJFHSA-N 475.589 3.847 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 223871378 XBHWWPSAEXFVSL-UHFFFAOYSA-N 481.785 3.617 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224026475 RBZAHTTZBLUECI-RUZDIDTESA-N 480.586 3.763 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224154682 HDOUHUBCUBARKT-QFIPXVFZSA-N 494.057 3.666 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1cccc(OC)c1 224590423 YQXLQXAPCGSPMK-UHFFFAOYSA-N 456.520 3.573 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224659765 DJZBXBZEKOLFFS-FQEVSTJZSA-N 473.639 3.520 0 40 JHAB COc1cccc(N(CCCC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1 225383810 WUXJUVWLDODSMH-UHFFFAOYSA-N 457.017 3.803 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 225398799 OCMCZAKMJJKECV-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 226051279 WEWJNAQUNYNIRE-UHFFFAOYSA-N 495.439 3.912 0 40 JHAB COCc1c(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)noc1C 257214781 CNKQAAJPGNOROX-XXKTVHSTSA-N 484.549 3.898 0 40 JHAB CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2O[C@H]3c4ccc(C)cc4OC(C)(C)[C@@H]3C[C@H]2C1 257217900 DBBBQYQGBRAIII-WSXDNQGXSA-N 492.616 3.914 0 40 JHAB CNC(=O)c1sc2ncccc2c1[C@@H]1CN(Cc2cn(C)c3cc(OC)ccc23)CCO1 257319466 VSRGRSZURGQVFF-FQEVSTJZSA-N 450.564 3.730 0 40 JHAB COc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)n1 257336902 YQNAAPRGOOQNCO-LJQANCHMSA-N 456.506 3.878 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260710252 CBJNAMZOBVARSN-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccc2Cl)C1 408558036 HYBJXRDKZGLNLQ-HNNXBMFYSA-N 457.379 3.719 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1OC 408562305 YVAUIHPJNIIRQC-CQSZACIVSA-N 472.485 3.762 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccccc4)cc3)ccc21 408562590 CROTWFVOSXHPBJ-VWLOTQADSA-N 472.570 3.904 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(Cl)c(Cl)c2)cc1 408565385 KCULAVPANHPHJJ-UHFFFAOYSA-N 481.405 3.900 0 40 JHAB O=C(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c(-c2ccccc2)cc2ccccn12 408637306 ZUKDJONFSGBLRD-UHFFFAOYSA-N 467.525 3.862 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408653392 PSIMEDMJFZEVNW-RBQRDFNRSA-N 466.921 3.786 0 40 JHAB CC(C)OC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408661197 BLDJOROQKQMMOJ-SFHVURJKSA-N 454.523 3.781 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1OC 408700397 FKVCDQSTUCCYAS-UHFFFAOYSA-N 476.595 3.875 0 40 JHAB NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCCC3)cc2s1 408748873 IPJRVCKFAGEABD-UHFFFAOYSA-N 454.577 3.752 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2s1)C(=O)OCC 408751215 XTPVLUSWVLEHHJ-KGLIPLIRSA-N 494.591 3.713 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408982363 XTDBEHXHCKHVIH-UHFFFAOYSA-N 472.994 3.898 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)c1 409051554 DBERYMHWUUWWNW-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1 409200808 JTGGIMOLEJYJEG-QJOMJCCJSA-N 496.585 3.602 0 40 JHAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1ccc(C)cc1 409376866 DOTKVSWHNIOWBK-QGZVFWFLSA-N 457.328 3.911 0 40 JHAB Cc1ccc(Cl)c(OC[C@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@H]2O)c1 585273913 GIECOMBWMWHTJZ-CLJLJLNGSA-N 486.012 3.691 0 40 JHAB O=C(N[C@@H](c1ccccc1)c1nn[nH]n1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1 618487433 CKSFEFYWRUZTPA-QHCPKHFHSA-N 476.500 3.772 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)Nc1cccc(F)c1)CC2 1549175032 XMWMMARYKLHTGT-JOCHJYFZSA-N 466.557 3.928 0 40 JHAB CC[C@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)C1 1087553 OAXVCNHNRMJVBN-INIZCTEOSA-N 469.632 3.913 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 1324477 QDFDEDYFIHNEOU-UHFFFAOYSA-N 483.359 3.890 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc2c1 1372973 JPLLNQMQTQORIG-UHFFFAOYSA-N 462.529 3.655 0 40 JHAB Cc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O 1985401 ASMNIBISPTYPNO-INIZCTEOSA-N 486.480 3.704 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NCc2ccco2)c1=O 2890006 ZTVIAVAVFIMEQO-UHFFFAOYSA-N 457.486 3.663 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCC2)c1 3202127 DPKIWVOZOCCOSN-UHFFFAOYSA-N 483.512 3.579 0 40 JHAB CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC 4291113 CSHHQVZJYCWYAX-JOCHJYFZSA-N 464.526 3.797 0 40 JHAB O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 8751631 PKZBGPSHEKGVLB-RTBURBONSA-N 485.631 3.773 0 40 JHAB CC(C)Cn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccco1 9052510 OZLLHWGNRZPCAR-SFHVURJKSA-N 480.656 3.635 0 40 JHAB COc1ccc(OCC(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 9186420 BQKRNSRTMQMEBI-LJQANCHMSA-N 473.522 3.689 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)NCc1ccc2c(c1)OCO2 9205242 MPBHPZJMEDCQGF-UHFFFAOYSA-N 471.970 3.658 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(C)c3)CC2=O)cc1 9252338 LEVUIYFZNMKHFV-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2)C(=O)NCCN1C(=O)CSC1=O 9451167 PFBWBGWNGQDJJH-JKSUJKDBSA-N 497.617 3.743 0 40 JHAB COc1ccc(CN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9458053 XFRYTAVFHCPECY-YOEHRIQHSA-N 472.390 3.985 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)Cc2ccco2)cc1 9468653 GXEOQPRJVKJFSF-FQEVSTJZSA-N 478.574 3.842 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1SC[C@@H]1CCCO1 9547226 LWSQGUUUNZXEGC-KRWDZBQOSA-N 497.038 3.884 0 40 JHAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C)c4C)nn23)cc1 9578433 FXRUKBXTSYXMQC-UHFFFAOYSA-N 474.590 3.753 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cc(C)c(Cl)cc3OC)CC2=O)cc1 9633030 ZPHOKPFFNJLPJO-MRXNPFEDSA-N 494.013 3.679 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2OCC)C1 9716027 GSKGSMDPLVDEBP-LJQANCHMSA-N 497.592 3.711 0 40 JHAB CCCn1c(CSc2nc3cc(C)ccc3[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9793526 ITEQJCFCVFVGGH-UHFFFAOYSA-N 485.635 3.944 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9797699 XYTHIFQPUOQFDB-BVAGGSTKSA-N 459.933 3.939 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1 10119406 KIBLQUBUNBEXLZ-UHFFFAOYSA-N 450.516 3.867 0 40 JHAB CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)N2CCN(c3nccs3)CC2)c(Cl)cc1Cl 10270615 ODZYXICODVQZEF-ZDUSSCGKSA-N 491.466 3.879 0 40 JHAB CCOC(=O)c1sc(NC(=O)CCSc2nnc3ccccn23)c(C(=O)OCC)c1C 11612248 UNRVDXNAPVDQTJ-UHFFFAOYSA-N 462.553 3.574 0 40 JHAB O=C(Nc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12558366 OCGHVYYWJMZMEB-YDXVBCDDSA-N 496.629 3.543 0 40 JHAB O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12607523 MSSZOLWWEYOHFU-UHFFFAOYSA-N 450.366 3.848 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NC[C@H](c4ccco4)N4CCCC4)c(=O)c23)cc1 12683557 BPIMOZOOARRQDT-HXUWFJFHSA-N 462.575 3.980 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccn(-c4ccccc4)n3)ccc2Cl)C[C@@H](C)O1 12770560 KKKDJKDKYDBXDN-HZPDHXFCSA-N 474.970 3.576 0 40 JHAB CC(=O)Nc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c1 12822169 QPPCHGZCAKFKCA-UHFFFAOYSA-N 455.561 3.706 0 40 JHAB O=C(NCC12CC3CC(CC(C3)C1)C2)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 12910318 LNBTVOOYOBCRBX-FYMRZPMTSA-N 487.485 3.996 0 40 JHAB CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1 12923731 YWQGWKSLTNURBH-UHFFFAOYSA-N 455.624 3.502 0 40 JHAB COc1cc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)ccc1OCc1ccccc1 12990493 HFGIMQYCIIKOKL-UHFFFAOYSA-N 465.550 3.535 0 40 JHAB Cc1ccc(-c2n[nH]c(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)c3)n2)cc1 13006754 XAKXDMRWWASGJU-IRXDYDNUSA-N 453.568 3.699 0 40 JHAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13028644 LTMSWDQZFWASQD-SANMLTNESA-N 477.609 3.659 0 40 JHAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)C2=O)cc1 13114345 LWVSTIOOJXOEHG-NRFANRHFSA-N 487.537 3.871 0 40 JHAB CCC[C@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499619 SRUPLDLYQAPTCL-HSZRJFAPSA-N 464.570 3.914 0 40 JHAB COc1ccccc1-n1cnc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c1=O 13551922 LPWDHNXWFLZAHM-UHFFFAOYSA-N 478.574 3.692 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)c(OC)c1OC 13567469 LSTBJRAMDHEKGX-INIZCTEOSA-N 467.547 3.573 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)c3c(n2)CCCC3=O)nnc1-c1ccc(Cl)cc1 13635905 FURRDXNZKBSKKW-UHFFFAOYSA-N 456.959 3.967 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 13843439 QJTCZDLAXAGZAI-QFIPXVFZSA-N 455.580 3.541 0 40 JHAB O=C(Nc1nc(SCc2ccccc2)ns1)c1cccc(S(=O)(=O)N2CCCC2)c1 14200087 NLPBMTJTAFXXGD-UHFFFAOYSA-N 460.606 3.867 0 40 JHAB CNc1ccccc1C(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15181895 VVUNKHRXNMJCCN-OAHLLOKOSA-N 479.986 3.740 0 40 JHAB COc1cccc(N2CC(=O)N(c3cccc(OC)c3)[C@H](c3ccc(OC)c(OC)c3)C2=O)c1 15413684 GHVISAOGAMANBD-RUZDIDTESA-N 462.502 3.842 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1 16471136 LITBBVAJKMOMDO-UHFFFAOYSA-N 469.538 3.563 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 17532949 MNWGGEBCTZKSBO-UHFFFAOYSA-N 455.490 3.745 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Oc1ccccc1 18117232 JZVBLOLBKINIDJ-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1 18826816 NWTUQAYFMIXHRM-UHFFFAOYSA-N 497.592 3.772 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)OCc2cc(=O)n3ccccc3n2)[C@H]1c1ccccc1OC 19179238 SQEBUPFXHBDBEM-CJFMBICVSA-N 463.534 3.526 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccc(Cl)c(Cl)c1 20308433 HBZWAEIXRVVMRJ-NRFANRHFSA-N 489.355 3.986 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)c1 20518639 FQOAITCRXVVOSR-UHFFFAOYSA-N 450.583 3.897 0 40 JHAB Cc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21555000 JNRIMBUAHQWFKJ-IBGZPJMESA-N 451.592 3.791 0 40 JHAB Cc1ccc2c(=O)c(-c3nc(-c4ccc(F)cc4)no3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2n1 21655227 OSROGTAKBPJDSV-UHFFFAOYSA-N 499.458 3.928 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCCCC4)c4ccccc4n3)CC2)cc1 22053294 NQXPOYILKHVDSW-NRFANRHFSA-N 479.650 3.996 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O 22059935 KCRIHSZUYLCUHH-MHZLTWQESA-N 473.577 3.595 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 22828594 YXFQCXMRVALDAF-UHFFFAOYSA-N 493.567 3.869 0 40 JHAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccsc2)CC1 23257727 UHVRARYJVWWYGZ-AREMUKBSSA-N 460.603 3.513 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)Cc1nnc(-c2cc3c(s2)CCCC3)o1 23968169 VIWOHPTWFSEBKZ-UHFFFAOYSA-N 481.578 3.953 0 40 JHAB O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 23983624 JUFSGWIGNVVDMO-UHFFFAOYSA-N 456.568 3.708 0 40 JHAB CCC[C@H](NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccccc1 24832416 PVTOHDCRBJRHIG-YJBOKZPZSA-N 487.603 3.501 0 40 JHAB O=C(NC[C@@H]1CCCO1)Nc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 27979690 MXEWYMUNQZDPDD-GCJKJVERSA-N 468.529 3.617 0 40 JHAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 27989488 CKANIYLHILTGHG-MRXNPFEDSA-N 494.338 3.524 0 40 JHAB CC(C)(C)OC(=O)N1CCc2nc(NC(=O)C3CCN(C(=O)C(C)(C)C)CC3)sc2C1 29570926 PZMNQZLWNVKQFI-UHFFFAOYSA-N 450.605 3.660 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c1 32640275 OKISEBLJIHTBDX-RTBURBONSA-N 464.012 3.670 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)COc2cc3nc(-c4ccccc4)cc(C)n3n2)c1C 32810255 BLZUGONWLCLPER-UHFFFAOYSA-N 493.589 3.589 0 40 JHAB CN(C)S(=O)(=O)c1ccc(-c2ccc([C@H]3Nc4ccccc4C(=O)N3C[C@H]3CCCO3)o2)cc1 32869787 KAULSWFJWCAZJH-KOSHJBKYSA-N 481.574 3.942 0 40 JHAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)NCc2ccc(SC)cc2)CC1 33170224 LQUDIHXPCKZNKC-UHFFFAOYSA-N 495.674 3.942 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(OC)cc2)n1CC 33734157 SGDFSAKPKNSYMT-INIZCTEOSA-N 483.594 3.927 0 40 JHAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)n(N)c1=O 34690084 NKIVUWKQNOZUAF-HXWOHKMSSA-N 498.659 3.699 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 35900354 OSDOHGCCAJCEIL-MBKAAHDRSA-N 476.529 3.579 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 35900452 MCFFBWZHIIAVDV-RHDWJPPYSA-N 472.541 3.964 0 40 JHAB O=C(O)c1ccc2c([C@@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)cn(Cc3ccccc3)c2c1 36358138 OVNDSAIDZJYQFT-MHZLTWQESA-N 498.583 3.769 0 40 JHAB O=C(COc1cccc(NC(=O)C2CC2)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 40155215 QPQVSUPWCHUXKT-UHFFFAOYSA-N 465.531 3.853 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 44802775 OQRILARZSNACDJ-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)ccc1OC(F)F 48288139 ZIGRBBMKOOJQJE-CSKARUKUSA-N 488.487 3.730 0 40 JHAB COc1ccccc1N1CCN(c2cc(SCC(=O)Nc3ccc(C(C)=O)cc3)ncn2)CC1 49006768 DGBQNUQXSAMXDL-UHFFFAOYSA-N 477.590 3.745 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3[nH]ncc3c2=O)cc1Cl 51316618 GMYXFIJSSUYQPL-UHFFFAOYSA-N 473.917 3.949 0 40 JHAB COc1ccccc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)Cc1nnnn1C[C@H]1CCCO1 57607637 YTHSDLOFFWSDKV-HSZRJFAPSA-N 488.592 3.521 0 40 JHAB CN(C[C@H]1CCCN1CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccccc1 58151871 UWGMUHJOKKMLKP-WIYYLYMNSA-N 460.500 3.894 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccco2)C1 72314492 AJAZZNZDNYWZNV-OAQYLSRUSA-N 473.576 3.890 0 40 JHAB Cc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1S(=O)(=O)Nc1ccc(Cl)cc1 89651298 VBXXTYCYPVLUAS-UHFFFAOYSA-N 475.929 3.957 0 40 JHAB O=C(NCCN1CCOCC1)c1cc2ccc(-c3cccc(Cl)c3)cn2c1-c1cocn1 96038165 DJMMGXUPBQMVPO-UHFFFAOYSA-N 450.926 3.977 0 40 JHAB CC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1 97985883 YJQDSCHJPQLUFN-YBFXNURJSA-N 458.923 3.774 0 40 JHAB COc1ccc(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c(OC)c1 97996041 JOQPYOKWPUOYNS-YBFXNURJSA-N 460.939 3.752 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O 101852486 XCLYGYFSUQCUDH-STQMWFEESA-N 488.890 3.694 0 40 JHAB Cn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCCCCC1 199408306 QYYFGAHWPPBARW-RBUKOAKNSA-N 452.555 3.963 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222438108 OMKWTWVVXWGQGQ-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223017312 HMIWTVXYBFMALV-RUZDIDTESA-N 493.629 3.744 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223086280 PZSLNKBTMKOXKS-LJQANCHMSA-N 494.057 3.603 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223619610 AEVZRMOQIGUPIJ-HSZRJFAPSA-N 493.604 3.794 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(OC)cc(OC)c1 223920231 OPLMTNOSZKQYSF-INIZCTEOSA-N 493.398 3.789 0 40 JHAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224231816 QJVYEJPCNOFDDS-QHCPKHFHSA-N 452.532 3.569 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224285873 FLSHYECDBXKHHA-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1NC(=O)C(C)C 224616929 MHUKARNFEKAZLO-UHFFFAOYSA-N 451.589 3.653 0 40 JHAB CN1C(=O)CCC[C@]12CN(C(=O)c1cccc(Nc3ncccn3)c1)C[C@H]2c1ccc(F)cc1 257277109 NWMFSPFFJWWRSP-BKMJKUGQSA-N 459.525 3.980 0 40 JHAB COc1ccccc1-c1cccc(CC2(C(=O)NCCCN3CCCC3=O)CCOCC2)c1 257301499 RYSPHNGSTKAYKS-UHFFFAOYSA-N 450.579 3.830 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260764536 ULDZFRXNXWYBQS-LJQANCHMSA-N 494.057 3.665 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260902772 FAFRLDNUBQPNPE-SJORKVTESA-N 498.020 3.577 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1Cl 408584588 RSWVNWNUONPQEQ-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1C 408616106 VVXGMPAJZWTCSL-LJQANCHMSA-N 461.518 3.583 0 40 JHAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1cccc(I)c1 408625793 ZFOQDLOZHOJELT-UHFFFAOYSA-N 467.288 3.984 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc1Br 408661355 VNJPRSALLGKKEM-RDJZCZTQSA-N 459.340 3.849 0 40 JHAB Cc1cccc(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 408663017 NGZNVHSZEFWUCU-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408663518 PWLRUFXTVFRTBQ-CALCHBBNSA-N 472.419 3.957 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)C2CCCCC2)cc1OC 409003620 IOTBYGONZIXGHN-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(C)C)cc3)c2=O)=N1 409035610 JOMSQZHFPHUFSM-FCKOQQNDSA-N 476.598 3.833 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 409058707 KLESCTVZRUBAAW-FTJBHMTQSA-O 455.582 3.857 0 40 JHAB COc1cc([C@H]2NC(SCCC(=O)O)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 409333692 IIBWVICDXCASQF-OAQYLSRUSA-N 485.562 3.833 0 40 JHAB COc1cc2nn(-c3cc(C)c(I)c(C)c3)nc2c(Br)c1N 575414793 JIRBUTUBUYWERY-UHFFFAOYSA-N 473.112 3.995 0 40 JHAB C[C@@]12C[C@H](c3ccccc3)N(CC3(O)CCN(c4ccc(F)cc4)CC3)[C@@H]1CCC[C@@H](O)[C@@H]2O 585282852 IMSLZQWYQFHVSF-KUDLYRENSA-N 468.613 3.885 0 40 JHAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 933275 ZZSTXJMVNQPZJQ-UHFFFAOYSA-N 456.589 3.518 0 40 JHAB O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 1410365 LLNLPVYVQQQSFP-UHFFFAOYSA-N 481.961 3.652 0 40 JHAB CN(C)c1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1 1827359 VDWFWSURQARHPI-UHFFFAOYSA-N 470.624 3.840 0 40 JHAB aggregator CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2cccs2)ccc1C 3349091 ZZOLELKFTJLSGR-UHFFFAOYSA-N 472.588 3.745 0 40 JHAB O=C1S/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)C(=O)N1Cc1ccccc1 3640272 KQMRJDGMMXCULA-NFBGKYEXSA-N 462.531 3.522 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 4374773 YWRZHDCDWVAZEM-OAQYLSRUSA-N 471.604 3.961 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)cc12 6321905 FDWKCLJPKUESJV-UHFFFAOYSA-N 480.634 3.702 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 6548488 DHUTWUMLIRRKML-KRWDZBQOSA-N 497.539 3.581 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)cc2)c2ccccc2)cc1 8589888 GQTYZHGFDPMADG-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1Cl 8831719 PVYZOABJJDPDFQ-UHFFFAOYSA-N 453.395 3.881 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4O)n[nH]3)cc2)n1 8845661 GQKXESAMVAQTCU-UHFFFAOYSA-N 478.534 3.551 0 40 JHAB COc1ccc(C(C)=O)c(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 9053634 MJYDKWVVOCJASE-UHFFFAOYSA-N 468.531 3.740 0 40 JHAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C(=O)N1CCN(c2ncccn2)CC1 9120386 LSTSWTFIYPVWEV-UHFFFAOYSA-N 465.772 3.952 0 40 JHAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9218498 FIAYRHLGFRPXOU-UHFFFAOYSA-N 455.521 3.565 0 40 JHAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCCc3ccccc32)n1C 9302349 BPEMXIBUSICJDM-OAHLLOKOSA-N 453.543 3.517 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)Nc1cccc(F)c1)CC2 9306437 MIUUUQWYHSNGCY-IBGZPJMESA-N 461.559 3.671 0 40 JHAB COc1ccc(C(=O)N2[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N[C@@H]3CCCC[C@H]32)cc1 9347766 XZNBNNZMGAOAHN-NJYVYQBISA-N 455.942 3.629 0 40 JHAB CC(C)=CCOc1ccc2c(C)c(CCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1C 9409469 OIUNWHWHORQXBX-UHFFFAOYSA-N 498.601 3.651 0 40 JHAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3c[nH]c4ccccc34)nnc12 9431493 NQRYOIBTRXRAOZ-UHFFFAOYSA-N 462.579 3.679 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c(F)cccc1Cl 9465213 RCEPHRDASPTCBW-UHFFFAOYSA-N 453.967 3.901 0 40 JHAB O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9492857 MDEUYSHCELWMQC-UHFFFAOYSA-N 486.377 3.749 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nc2cc(S(N)(=O)=O)ccc21 9644159 ITTFPZZOMMLJPY-NSHDSACASA-N 483.413 3.585 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9670130 DKBXHTIQAKVYIC-UHFFFAOYSA-N 450.925 3.861 0 40 JHAB Cc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12 9707952 QHRNTZSPVKFYDK-UHFFFAOYSA-N 463.600 3.893 0 40 JHAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1OC 9754354 WAIWLELDOYLENL-UHFFFAOYSA-N 499.564 3.606 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc2N2CCCC2)cc1 9948820 NTOGKNZPKQFEIP-UHFFFAOYSA-N 478.622 3.743 0 40 JHAB O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9951426 SGGOCKMLRGWRPY-UHFFFAOYSA-N 497.338 3.608 0 40 JHAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)OCC)cc2)CC1=O 10461980 XCKMNFGFCASHSX-SFHVURJKSA-N 451.523 3.703 0 40 JHAB CCOCCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c(C)cc(C)cc21 12354688 VZPJBYCZMOKPEY-AWZKZOKMSA-N 493.676 3.698 0 40 JHAB COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1 12377572 BRNRVIBSNAYTLG-HBFSDRIKSA-N 472.847 3.738 0 40 JHAB COc1cccc2cc(C(=O)Nc3cccc(C)c3)/c(=N/NS(=O)(=O)c3ccccc3)oc12 12437630 AYIFCUSYUWILDJ-LCUIJRPUSA-N 463.515 3.796 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1C[C@@H](O)CN1CCCC1 12525278 XXRQZRXGTQDFHR-RBBKRZOGSA-N 452.624 3.717 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc3c2CCCC3)c1 12632489 HWDIDNDQTDOSMY-UHFFFAOYSA-N 471.623 3.685 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1ccccn1 12756349 KWRSWUFBIFZTTK-UHFFFAOYSA-N 457.474 3.840 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)C2=O 12788007 CHJCUOKNVANRHT-MYYSRTQBSA-N 452.486 3.517 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)c3ccccc3C2=O)nc1C 12796653 WBJGJXCUMAMVBS-UHFFFAOYSA-N 481.505 3.597 0 40 JHAB Cc1cc(C)cc(OCCN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1 12997203 PTVYWNCIGYYEGS-UHFFFAOYSA-N 450.988 3.892 0 40 JHAB CCc1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc([C@@H](C)CC)cc3)CC2)cc1 13038020 HPLDVJNAAWJYAO-SFTDATJTSA-N 471.667 3.946 0 40 JHAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccccc1Sc1ccccc1 13148921 TXKCNZNZXSHQPR-OALUTQOASA-N 466.559 3.885 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4C4CCCC4)CCCCC3)cc2c1 13501249 HKVMZJOLDWZZAQ-UHFFFAOYSA-N 450.587 3.592 0 40 JHAB C[C@H]1CCCN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C1 13668362 OZXMETNAXXECDN-INIZCTEOSA-N 498.386 3.745 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC(NC(=O)c2ccccc2)CC1 15480065 DTCXLFDKXMSKFV-UHFFFAOYSA-N 455.562 3.853 0 40 JHAB Cc1ccn2c(=O)c(Cc3nnc(SCC(=O)Nc4cccc(Cl)c4C)n3C)c(C)nc2c1 15859217 JKRHRCWPOIVPFP-UHFFFAOYSA-N 482.997 3.723 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OCC(=O)O 16688171 DZGQGBQSRIYQSI-FRKPEAEDSA-N 493.285 3.543 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 16691791 GMKMDTMYPFYKFP-UHFFFAOYSA-N 452.576 3.935 0 40 JHAB COc1ccc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 20035772 JQNZKJQZWYPIDR-HNNXBMFYSA-N 450.582 3.608 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN([C@@H](C)c2ccccc2)CC3)cc1 20467799 QOTWRXQGILNXSH-KRWDZBQOSA-N 492.601 3.797 0 40 JHAB COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1OC 20719714 UQZVYJFDPMLKGZ-IBGZPJMESA-N 465.531 3.663 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)OCc2cc(=O)oc3cc(O)ccc23)[C@@H]1c1ccc(OC)cc1 21501993 CREGNHKHFVWZDL-OFVILXPXSA-N 465.502 3.940 0 40 JHAB CCC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3cccc(OC)c3OC)N2C1=O 21643815 YZFUPYMESRFKFG-SFHVURJKSA-N 466.563 3.512 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 22277378 PPSPPXHJXDCQFO-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB CCn1ncc(-c2ccnc3cc(C(=O)N4CCN(Cc5ccccc5Cl)CC4)nn23)c1C 22572983 HKIJDEPXTGFRHD-UHFFFAOYSA-N 463.973 3.533 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3nc(O)c4ccc(Cl)cc4n3)CC2)cnn1-c1ccccc1 23847126 OOMMCFAYWNPOFH-UHFFFAOYSA-N 483.359 3.510 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(OCc3c(C)noc3C)c2)N2CCOCC2)cc1 23908830 XRNAKCJUHPMGIP-RUZDIDTESA-N 465.550 3.682 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 23955607 VWBBYFCLATXFNW-UHFFFAOYSA-N 471.557 3.623 0 40 JHAB COc1ccc(C)cc1CN1CCN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)CC1 23956076 VBXHSGFZSBKJIL-UHFFFAOYSA-N 482.584 3.969 0 40 JHAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610523 NDMYFIBETVZZCI-UHFFFAOYSA-N 453.029 3.790 0 40 JHAB CC(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N(C)C 24923996 SDPUMXSUWLIEBZ-IBGZPJMESA-N 468.417 3.566 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1 25575538 ZFXSOWYCNDBZGW-QFIPXVFZSA-N 486.041 3.819 0 40 JHAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 26296623 PSHMGVFXLQCUIW-LSDHHAIUSA-N 487.466 3.842 0 40 JHAB CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C2CCCC2)NC(=O)N[C@@H]1c1ccco1 27574796 JDOFRSBBXPCSLB-HSZRJFAPSA-N 467.522 3.624 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 28210078 XMLSQNVQNVFZNU-DEOSSOPVSA-N 492.597 3.912 0 40 JHAB CCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(-c3ccc(OC)cc3)csc21 32100449 CQWVCJSIBDEDTG-UHFFFAOYSA-N 450.516 3.512 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32639683 BJANRQFFOXJSHR-WMZOPIPTSA-N 452.985 3.632 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)C1=O 32835413 UHKDBWQUECYMDL-HOYKHHGWSA-N 462.531 3.876 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C[C@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)n2)cc1 32894941 VRIFGXNCMPEJCT-CVDCTZTESA-N 471.001 3.955 0 40 JHAB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)N4CCN(c5ccccc5)CC4)cn1c23 33089229 LLOLXCZILKLOAQ-HNNXBMFYSA-N 452.352 3.844 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OC(C)(C)C)C2=O)o1 35387829 MMEFQVHIQQAZOX-OQLLNIDSSA-N 462.886 3.998 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN[C@@H](c2ccccc2)c2cccs2)CC1 36389593 UTFUBLNFKWORCV-MHZLTWQESA-N 476.646 3.827 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1cc(C)ccc1C 41089551 FKTIOUMXSXNDOR-UHFFFAOYSA-N 491.500 3.596 0 40 JHAB COc1ccc(CN2CCN(Cc3nc(-c4cc(Br)cs4)no3)CC2)cc1OC 48309678 VLEPOPDDJLDCDS-UHFFFAOYSA-N 479.400 3.896 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1 57491657 XXVSTQWDAKIWAO-UHFFFAOYSA-N 455.923 3.905 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67237465 POOLVVQWAJRTSZ-UHFFFAOYSA-N 452.511 3.578 0 40 JHAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1cccc(Br)c1 67261110 MYGDLOIPJXMYMS-UHFFFAOYSA-N 469.314 3.771 0 40 JHAB CCN1CCN(c2ccc(NC(=O)NCc3cccc(CN4CCO[C@H](C)C4)c3)cc2C)CC1 69972759 JWKFAYXXJQASGM-JOCHJYFZSA-N 465.642 3.679 0 40 JHAB Cc1csc(NC(=O)C2CCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)n1 84268558 DQGLIQMLFVWXPI-UHFFFAOYSA-N 462.424 3.883 0 40 JHAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 95957213 USZSYXGCOFXKSF-DNQXCXABSA-N 493.554 3.540 0 40 JHAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(F)cc(F)c21 100823705 CABGKXNXAZKDPE-DARPEHSRSA-N 465.547 3.824 0 40 JHAB O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)O1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 104690908 QSMBRLKLTKYKOO-IBZADVPGSA-N 462.531 3.830 0 40 JHAB CCOc1ccccc1CNC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 113946654 VDBRMVXWRJUYEP-UHFFFAOYSA-N 485.581 3.967 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 222826072 SPCZNHCPKPAOFJ-UHFFFAOYSA-N 452.960 3.565 0 40 JHAB CC(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224391565 MXIOCFXBSKGCKX-UHFFFAOYSA-N 460.596 3.559 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224511476 ZTODCSCGVADDKI-JOCHJYFZSA-N 482.021 3.936 0 40 JHAB COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224770668 YTBWBGWHMQJLBD-UHFFFAOYSA-N 470.547 3.785 0 40 JHAB COc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224846666 BGEWCEHJQQTDDF-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225112762 NXTVPFPPGIGWTK-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225512044 KXBRTBPOOBIRTD-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB C[C@@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3cccnc3)n2)C1 225940684 USXQPXVHKCXROZ-OAHLLOKOSA-N 452.613 3.536 0 40 JHAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001965 VBMNVFATFBFIGM-UHFFFAOYSA-N 470.599 3.900 0 40 JHAB CNc1cc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)c4ccccc4F)CC3)C2)nc(C)n1 257200042 ABTVBNOLJKPRHR-SANMLTNESA-N 467.589 3.788 0 40 JHAB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC(=O)C(Cl)(Cl)Cl)cc21 408528150 FJIRRTWKPTYRAB-UHFFFAOYSA-N 482.799 3.512 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(c2ccccc2)CC1 408532352 OCWHCOQKQRUEDQ-KRWDZBQOSA-N 482.433 3.743 0 40 JHAB COc1cc(CNc2ccc(F)c(Cl)c2)cc(I)c1OCC(N)=O 408611431 SCKXXLHDFRSEBU-UHFFFAOYSA-N 464.662 3.569 0 40 JHAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 408626486 ZBGZZDRYSVZVJL-CYBMUJFWSA-N 479.813 3.989 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408642236 DTFCFUUFHAGFHV-KLDKWKSESA-N 466.921 3.620 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)cc3)C(=O)[C@@H]12 408659855 KCJHOHONUFBAMD-DAQNBYSMSA-N 458.514 3.801 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408667120 QCINYXWIVWMFST-UIFIKXQLSA-N 476.529 3.723 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 409384033 WTSRHBFGGLHLLS-UHFFFAOYSA-N 470.547 3.688 0 40 JHAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)C2)C1=O 643561546 RHZGFJQVSIJNAA-DEOSSOPVSA-N 492.542 3.775 0 40 JHAB CC(=O)N1CCCCCCCN(CC(=O)N2CCN(c3ccccn3)CC2)Cc2ccccc21 643575206 HLORFOBBWWODFH-UHFFFAOYSA-N 463.626 3.549 0 40 JHAB Cc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549168277 UPHLCJRFUHWYRD-HSZRJFAPSA-N 463.553 3.599 0 40 JHAB CCOC(=O)c1sc(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C 846885 MRQJJEURGRLDSP-QGZVFWFLSA-N 486.546 3.669 0 40 JHAB Cc1oc2cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 1749960 DVEGGVCIIJGHFQ-HXUWFJFHSA-N 495.528 3.924 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)Cc2ccc(F)cc2)cc1 2644905 ZRRAJGVDOMWARX-UHFFFAOYSA-N 466.534 3.809 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1 2645005 NKDRYOKJNJJKNL-UHFFFAOYSA-N 486.553 3.862 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 2654880 WUBCMBMFTVWOHE-LJQANCHMSA-N 487.603 3.542 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)CC1=O 3344614 SFSPGPVKFVDBQX-CQSZACIVSA-N 458.540 3.970 0 40 JHAB CCCn1c(CCC(=O)Nc2c(C)cc(C)cc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6148027 MYFORJBRLMNYHO-UHFFFAOYSA-N 498.649 3.964 0 40 JHAB Cc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 8674184 MJPPSZWWJLXFOJ-IBGZPJMESA-N 450.568 3.678 0 40 JHAB CCn1c(SCC(=O)NCc2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8725655 VRJWRORNEVNSSF-UHFFFAOYSA-N 478.665 3.701 0 40 JHAB COc1cc2c(cc1OC)/C(=C(\C(=O)Nc1ccccc1)C(=O)N1CCCCC1)NC(C)(C)C2 8935088 QRCVUMOAECSRDK-VHXPQNKSSA-N 463.578 3.990 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@H]2CCc3ccccc32)c1 9050636 DSVNFXZNGBKSLI-FCHUYYIVSA-N 476.602 3.916 0 40 JHAB CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)sc2c1 9138680 UJDKNYMVVWESQE-UHFFFAOYSA-N 451.595 3.676 0 40 JHAB O=C(Nc1nnc(-c2cc3ccccc3o2)o1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9170206 ISCIFYOZECXUKE-UHFFFAOYSA-N 470.482 3.661 0 40 JHAB Cc1c(CC(=O)NCCNC(=O)c2ccncc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 9184017 KPJAQYVEPCWBRG-UHFFFAOYSA-N 461.518 3.629 0 40 JHAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)c(Cl)c1 9244465 DJFOASSMHJNALO-UHFFFAOYSA-N 477.391 3.767 0 40 JHAB CCOc1ccc(NC(=O)CN(C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c2ccc(C(C)C)cc2)cc1 9408343 ABQBPPFCPPUJGP-FCHUYYIVSA-N 487.647 3.922 0 40 JHAB Cc1nc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)ccc2o1 9417614 IURUDHIAKKPEHK-UHFFFAOYSA-N 465.487 3.961 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)C1=O 9449681 HAEVPIWUVYLLLR-KBMIEXCESA-N 462.575 3.903 0 40 JHAB CCOC(=O)CCCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 9492774 MNRUCAIFSVKQGF-UHFFFAOYSA-N 450.491 3.527 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 9494443 PNZZYUDRAJMKDI-UHFFFAOYSA-N 455.536 3.907 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c(OC)c1 9533754 BXRCRUAYDFIUDJ-OAQYLSRUSA-N 488.606 3.911 0 40 JHAB CCCCCNC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 9584187 WQDVKXHOFKDVAG-UHFFFAOYSA-N 475.455 3.930 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(S(=O)(=O)c2cccs2)CC1 9638096 UFOMJOPVNYJRQD-UHFFFAOYSA-N 459.574 3.765 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)c1 9748998 HIUWMMRUEFKZRX-FQEVSTJZSA-N 478.014 3.645 0 40 JHAB COc1cccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)c1 9798149 RGJIFUGLLQGRBE-UHFFFAOYSA-N 453.546 3.964 0 40 JHAB O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9832378 PIDHAXFKMIAMJO-UHFFFAOYSA-N 459.549 3.842 0 40 JHAB C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9846815 VUCQQBPRQUFQIX-HOTGVXAUSA-N 473.576 3.958 0 40 JHAB CCCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1 9948669 WSFHTGZIXXNZGF-UHFFFAOYSA-N 469.542 3.977 0 40 JHAB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 9972777 KPMDRDMUFJQFSZ-RCCKNPSSSA-N 460.555 3.829 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 10109496 VWUJFMPLJGKZAV-HFJWLAOPSA-N 492.601 3.564 0 40 JHAB CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(C(C)(C)C)cc3)=C2C(=O)OC)cc1 10273556 IUDQJVUEFIKTST-QFIPXVFZSA-N 486.590 3.638 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC3CCCCC3)c12 11696206 ITPPFSVIOUMJNK-INIZCTEOSA-N 458.609 3.890 0 40 JHAB O=C(NCc1cccc(Cn2ccnc2)c1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 12544364 GJBQXEVLDBZZKO-UHFFFAOYSA-N 495.004 3.993 0 40 JHAB CN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)c1nc2ccccc2s1 12643768 KNHBSBPRDAJKCP-UHFFFAOYSA-N 458.609 3.814 0 40 JHAB COc1ccc(C(=O)N(c2ccc(F)c(Cl)c2)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC 12706054 ZGDHGMYWWXTOPD-YOEHRIQHSA-N 464.921 3.827 0 40 JHAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 12785722 ONFLXSLWKLMJSC-UHFFFAOYSA-N 485.949 3.895 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)C1=O 12809638 RVFBJJFPIYVDBZ-NRFANRHFSA-N 464.305 3.560 0 40 JHAB O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12881424 AFHUYZUOHXGHGU-UHFFFAOYSA-N 465.815 3.992 0 40 JHAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12972312 ADTYJRXMWFEYOV-UHFFFAOYSA-N 453.898 3.780 0 40 JHAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 12994480 KHJQKDMKDVMHOJ-UHFFFAOYSA-N 464.747 3.940 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)C(=O)[C@@H]2C)cc1 12998804 MASAUPFWIJNRDW-AVRDEDQJSA-N 468.985 3.759 0 40 JHAB CC(C)Cn1c(N)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccco3)n2)c(=O)n(C)c1=O 13015344 RTFWMBIQZHQZQY-MRXNPFEDSA-N 496.618 3.919 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(c2nc3ccccc3s2)CC1 13110070 SHHWTKBCQPMBHW-JXMROGBWSA-N 497.642 3.737 0 40 JHAB C[C@@H](NCC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1ccc(S(N)(=O)=O)cc1 13112866 UTLMTZLLUBYUBN-MRXNPFEDSA-N 497.642 3.795 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1sccc1-c1ccccc1 13165134 PRUIKAPKTFTSNX-UHFFFAOYSA-N 485.631 3.668 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c(OC)c1OC 13567358 PNGZVCYLGGTIOQ-OAHLLOKOSA-N 471.510 3.701 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccccc1Cc1ccccc1 14092879 WXWFSNKQTADLOR-HSZRJFAPSA-N 480.634 3.521 0 40 JHAB O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1Br 14129618 NRXACNFWIFWQAX-KRWDZBQOSA-N 479.396 3.647 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1C 14236817 HJOFFILJYIAOTE-GDNBJRDFSA-N 461.927 3.538 0 40 JHAB COc1ccc(NC(=O)CNc2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCOCC1 15124501 VAIPATVPHMHQSI-UHFFFAOYSA-N 497.573 3.559 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1)S(C)(=O)=O 15640662 MCEIMQXRRANMJM-UHFFFAOYSA-N 452.458 3.604 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(NC(=O)c4ccccc4Br)cc3)cc(=O)n2o1 15772154 IMEPJCSRMCBTEA-UHFFFAOYSA-N 482.290 3.968 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 15972032 CLFFACUDHRYEBL-ANARSLNQSA-N 494.526 3.783 0 40 JHAB O=C(CCCCCCCCC(=O)N[C@H](C(=O)O)c1ccccc1)N[C@H](C(=O)O)c1ccccc1 16477111 BGYQQDHZCYZIFO-ZEQRLZLVSA-N 468.550 3.991 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3ccc(C)cc3n2)sc2c1CCCC2 16689515 MJEXQNSYDFSFGE-ZDUSSCGKSA-N 472.592 3.634 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 16837254 UIMJNURYWOOMQK-GASCZTMLSA-N 488.587 3.738 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12 16993111 JFOTZBYOPDAEOI-SFHVURJKSA-N 479.562 3.678 0 40 JHAB COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)c1 20008889 HHLPTTCVFMLKAO-JOCHJYFZSA-N 454.548 3.541 0 40 JHAB COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010443 MDWRQLHFABBWJO-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB CNS(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OC 20024765 IDIYPVQFEIIMEF-UHFFFAOYSA-N 456.364 3.893 0 40 JHAB O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(C(F)(F)F)cc1 20554923 BGXCXDWRBOTSGF-UHFFFAOYSA-N 464.469 3.800 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 21847873 FCERZHGDTQFXIF-FQEVSTJZSA-N 450.583 3.550 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(F)c(Cl)c5)CC4)nc3s2)c1 21884566 AAXRJLTZVUTHFP-UHFFFAOYSA-N 483.956 3.881 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1 22537270 XMUCIVYJHLLDSI-UHFFFAOYSA-N 455.321 3.910 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1 22927199 GUUBKXRTSGMQJM-UHFFFAOYSA-N 477.590 3.563 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccccc1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928805 BKVWRSVUMOJRLF-QHCPKHFHSA-N 466.561 3.593 0 40 JHAB Cc1nc(-c2cccc(NC(=O)COC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)c2)cs1 23220937 AVRAFILZEUFCSL-UHFFFAOYSA-N 493.994 3.818 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)cs2)cc1 23967696 YSTMTQSABQSVSO-UHFFFAOYSA-N 498.674 3.756 0 40 JHAB COc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1NS(=O)(=O)c1ccc(F)cc1 23968320 UAZYJZLLNIKDFY-UHFFFAOYSA-N 470.526 3.883 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 24149443 CDCXKUWPFGOOGV-CQSZACIVSA-N 454.880 3.611 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608762 ZHFFEJMALLXXRW-UHFFFAOYSA-N 478.014 3.659 0 40 JHAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 30853179 VSCCPRNYZLIMRI-UHFFFAOYSA-N 458.499 3.635 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c1 32640230 POEYMZOGUVLEGC-PMACEKPBSA-N 478.039 3.666 0 40 JHAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 32740840 DJGWFVJNABCAJL-UHFFFAOYSA-N 451.958 3.507 0 40 JHAB O=C(CN1CCN(C(=O)c2cc3c(s2)CCC3)CC1)Nc1ccc(OC(F)(F)F)cc1 34895962 YSZNXKBVSPZSAI-UHFFFAOYSA-N 453.486 3.532 0 40 JHAB CC(C)(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3nsc4ccccc34)CC2)s1 36356904 IYRYSFUBIZUEOA-UHFFFAOYSA-N 458.613 3.513 0 40 JHAB COC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21 39556720 YLKACRGDGRKZMJ-MFOYZWKCSA-N 470.348 3.839 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3cccc(C)c3)oc2NCCCN2CCOCC2)cc1 39843950 ISJPMZGOFWZOIA-UHFFFAOYSA-N 455.580 3.925 0 40 JHAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1ccc(Cl)cc1 44803332 LAAOUCFKPDDSCB-UHFFFAOYSA-N 457.983 3.766 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccccc1 59246156 ACDWYKWADBASEE-YPKVGQCMSA-N 482.561 3.641 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)c(F)c3)Oc3ccccc32)cc1 64986325 VFBDEUCBVQIMKZ-NRFANRHFSA-N 460.458 3.568 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1OC 67236961 HLCRGWHKFHGCPF-UHFFFAOYSA-N 492.601 3.799 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 95202044 HUANAKOPAVLNJY-RBBKRZOGSA-N 468.602 3.801 0 40 JHAB C[C@H](NC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)c1ccccn1 97026915 GMFNDCSYPURNRH-HNNXBMFYSA-N 480.619 3.697 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccs4)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 100421969 IMQQOYNXKSDBMA-BTKWVRSESA-N 476.554 3.665 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)c4ccccc4)CC3)C2=O)cc1 100541791 KDBXGOSSMKUQMV-DEOSSOPVSA-N 463.578 3.736 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 101467296 KPZPUOLIDXERTO-AFXFGAOOSA-N 476.529 3.579 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n1CCCN1CCOCC1 222914516 MDVGECCXIQOJBS-BJKOFHAPSA-N 455.672 3.851 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 222973272 CRVHMCDANQRGPH-KOSHJBKYSA-N 466.559 3.670 0 40 JHAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1 223738323 ZXDSKAAJSAPRAD-UHFFFAOYSA-N 454.917 3.752 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c1 223940995 PUTRLJCYWJQHCJ-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1 224277921 MGGSZIYPVDJHGO-UHFFFAOYSA-N 463.485 3.623 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224281446 ZPOCEFHRFMWEMV-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB CN1C(=O)CCC[C@]12CN(C(=O)C1(c3ccccc3F)CCOCC1)C[C@H]2c1ccccc1 257225224 FFIVQXWLSIMYRK-WXVAWEFUSA-N 450.554 3.881 0 40 JHAB Cc1ccc2ncnc(NCCC(=O)N3CCCC[C@H]3c3cc(C(=O)NC4CCCC4)[nH]n3)c2c1 257239545 HPUNBJDDFNQZQW-QHCPKHFHSA-N 475.597 3.890 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261007352 SXBYNVQOCJWFMR-KNQAVFIVSA-N 491.629 3.622 0 40 JHAB COc1cc(OC)cc(-c2nnc(S/C(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)C(=O)O)o2)c1 408634899 XTCZOQACGQRCPS-LSCADSNKSA-N 480.502 3.853 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1Cl 408657202 GSWHENGNRFRMKQ-ZYNNUQKQSA-N 464.905 3.755 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 408661243 MGRSHOIJHIDFDL-HNBCFHINSA-N 492.959 3.549 0 40 JHAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 408661380 MNMACSOJJCJRNA-SFHVURJKSA-N 473.323 3.786 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408671918 YJXANUOJHHYUGF-HXUWFJFHSA-N 466.534 3.651 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(C)cc2)C(C)C)n1C 409163318 PONFRTBBHQMONL-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC 409201012 LGANQBCSIABIKE-PXNMLYILSA-N 485.942 3.526 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3cccc(F)c3)CCO2)C1=O 643557576 UUNXIQUPQLBMNL-HHHXNRCGSA-N 468.569 3.620 0 40 JHAB O=C1CN2CCN(C(=O)Nc3ccc(F)c(F)c3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1 1772594834 ZCHQIOISUHWXTD-IBGZPJMESA-N 479.487 3.576 0 40 JHAB COc1ccc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)cc1OCCn1cnnc1 2037928525 GVFMUVWNYBTLIL-UHFFFAOYSA-N 487.000 3.733 0 40 JHAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 874805 ZWYPRVKXPRYAGL-UHFFFAOYSA-N 470.683 3.876 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886151 PIIQYQZDOZBZMH-HSZRJFAPSA-N 480.569 3.714 0 40 JHAB O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 1056624 JLEDJEMQJYNBRW-UHFFFAOYSA-N 490.541 3.677 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)c(OC)c1 1362978 CJMZUBJNDYGYDJ-INIZCTEOSA-N 453.495 3.791 0 40 JHAB COCCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccccc1Cl 1905002 GUIUSTXLNHLESC-JIGPPNMMSA-N 495.000 3.743 0 40 JHAB Nc1c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2253455 YGOHEFKPXPDZSV-UHFFFAOYSA-N 476.489 3.916 0 40 JHAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SC[C@@H](C)O)nnc23)C[C@@H](C)CC4)cc1 2296871 KJSIPKHFFNOHTI-QWHCGFSZSA-N 456.593 3.701 0 40 JHAB CCCN(CC1CC1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O 3365539 DSLJNEXJIOPEGV-UHFFFAOYSA-N 464.518 3.691 0 40 JHAB CC1=C(C(=O)O[C@H]2CCC[C@H](C)C2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 4065339 UXTDAXHFIINMMW-KWFDTGPKSA-N 451.317 3.928 0 40 JHAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)C3CCCC3)C[C@H]1C(=O)N2 4236022 SMFKAPQJKRKDOK-NRFANRHFSA-N 467.953 3.811 0 40 JHAB biogenic,in-vitro CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 6843621 AXEOERCPWSHWDH-HXUWFJFHSA-N 483.594 3.530 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N(C)CC(=O)Nc2c(C)cccc2C)ccc1C 8694076 HWUUELPMHSIRRW-FQEVSTJZSA-N 488.654 3.540 0 40 JHAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCC(=O)Nc2c(C)nn(C)c2C)cc1C 8728603 QGTYBQKEJBJHFS-UHFFFAOYSA-N 470.577 3.934 0 40 JHAB Cc1ccc(-n2c(C)nnc2S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 8747128 XNZAXQJMSVOZDE-QGZVFWFLSA-N 485.635 3.788 0 40 JHAB COc1cccc(CNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8789485 UDAVUBVKKQOLBC-CUNXSJBXSA-N 474.561 3.553 0 40 JHAB biogenic COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1C(=O)N1CCCCC1 9094996 IHQPWCQCVAJNRY-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB COC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1 9101457 OOXGPFLIFMUEJO-UHFFFAOYSA-N 469.488 3.814 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9127048 RFJFHUQBKHVXDT-UHFFFAOYSA-N 497.621 3.638 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 9155829 ZVIPMFZOUAIZPN-JOCHJYFZSA-N 453.564 3.672 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)NCc2ccc(C)cc2)cc1Br 9238854 STPVJKXHEMRXEA-RBUKOAKNSA-N 488.411 3.742 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 9263770 VEAMKWMDFCVZNE-GDBMZVCRSA-N 450.008 3.920 0 40 JHAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc3ccccc3o2)CC1 9339244 SATBKIVMTFJYQQ-UHFFFAOYSA-N 482.606 3.612 0 40 JHAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9417753 KBBXTUGVVRETPP-ICSRJNTNSA-N 469.632 3.696 0 40 JHAB O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9427429 NYAVKYRMOUNSFF-UHFFFAOYSA-N 472.375 3.876 0 40 JHAB Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 9440049 IGTKQSGZGRKWCE-UHFFFAOYSA-N 466.456 3.720 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9595885 ZQIZWNWHJMLDLW-NRFANRHFSA-N 495.649 3.733 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9814693 NZTXODMFVILIEF-SFHVURJKSA-N 488.660 3.650 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)cc1 9850211 PXFBCNUFMKDGOQ-UHFFFAOYSA-N 467.547 3.878 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10334795 FUINWICEALZACM-OAHLLOKOSA-N 482.002 3.624 0 40 JHAB CCOc1ccc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1S(=O)(=O)N1CCCC1 10448554 LDMNJDWRHBNERH-UHFFFAOYSA-N 478.439 3.747 0 40 JHAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10780919 NBGXAWMGGUXQDO-QFIPXVFZSA-N 455.986 3.906 0 40 JHAB COc1ccc(N2C[C@@H](NC(=O)NCc3ccc4[nH]c5c(c4c3)CCCC5)CC2=O)cc1OC 12180301 REXHDTBGRFNVSF-KRWDZBQOSA-N 462.550 3.669 0 40 JHAB COC(=O)c1ccc(OC[C@H](O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 12511971 UIOJEWQTGJXLML-FQEVSTJZSA-N 462.531 3.648 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1 12521388 KWQGIDJHNWIKDJ-UHFFFAOYSA-N 466.412 3.866 0 40 JHAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c2ccccc21 12587171 VFDOYJKPFNRWIA-UHFFFAOYSA-N 452.363 3.632 0 40 JHAB C[C@H](Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)C(=O)NC12CC3CC(CC(C3)C1)C2 12737263 OOLVSESBJWRUHQ-QRYOHXEKSA-N 463.625 3.644 0 40 JHAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)cs2)cc1 12778244 ZXFPCIWVYNRHMB-UHFFFAOYSA-N 463.531 3.543 0 40 JHAB Cn1c(SCC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)nnc1-c1ccc(C(C)(C)C)cc1 12788643 NVUMVGZQKNIJOA-HSZRJFAPSA-N 493.677 3.889 0 40 JHAB Cc1cc(C)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(Cl)c1 12796681 RTCRENSUIARBIM-HSZRJFAPSA-N 457.914 3.524 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Br)ccc1F 12802439 MTIUGJSKOKPYEN-UHFFFAOYSA-N 455.349 3.693 0 40 JHAB Cc1nc(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c2cc(-c3ccccc3)sc2n1 12976763 FJSRNXNYVNBSGW-UHFFFAOYSA-N 497.690 3.818 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)C[C@@H](C)NC(=O)c2ccccc2)cc1 12989257 IUXOPOZLUUWEAJ-QRVBRYPASA-N 457.596 3.785 0 40 JHAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 13112745 RDVFEXDFKPKTDB-UHFFFAOYSA-N 460.469 3.769 0 40 JHAB COc1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc(OC)c1 13134835 OYGKZKLKPREGBC-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13498554 MAOKXZBXUPXDCT-HSZRJFAPSA-N 494.621 3.847 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3F)CC2)c1 13504711 YBASCHHIIUQQMC-SANMLTNESA-N 488.567 3.789 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1 13505274 AASXXQFKAJGEIG-QHCPKHFHSA-N 464.570 3.842 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1F 13507382 XIDZXFIFBQFGTN-XMMPIXPASA-N 478.524 3.685 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)CC1 13681185 FTWQNTIUFNVAMC-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB Cc1ccc(NC(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 13942290 PZTKFORBDWXBAO-UHFFFAOYSA-N 457.574 3.884 0 40 JHAB Cc1c(C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)sc2nc3n(c(=O)c12)CCCCC3 15826269 NSYDOLDFQGZWRO-INIZCTEOSA-N 462.579 3.907 0 40 JHAB Cc1cc(I)ccc1NC(=O)c1nc(-n2cnnc2)ccc1Br 15867178 NIZAOMZWUFDNIH-UHFFFAOYSA-N 484.095 3.590 0 40 JHAB O=C(Nc1cc2c(cc1Br)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1 16008824 BUOGMUHUODVBDU-UHFFFAOYSA-N 463.303 3.850 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3sc(-c4ccccc4)cc3c1=O)CC2 18353697 YVAKAFFREOQBJV-UHFFFAOYSA-N 461.543 3.727 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccccc1OCC 19818475 RIKZSKKEYFOKIX-FCHUYYIVSA-N 451.523 3.587 0 40 JHAB CC(C)Oc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 20040257 GECURABSVZAOJN-UHFFFAOYSA-N 465.015 3.985 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 20106890 VTCBISSQMYGFEA-UHFFFAOYSA-N 468.978 3.525 0 40 JHAB COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 20109272 DQMJKBVNMQHCEV-UHFFFAOYSA-N 464.566 3.602 0 40 JHAB COC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)sc2c1CCC2 22985008 ZAZQNXXAOOKXAT-NSHDSACASA-N 457.577 3.558 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23968346 JZWOPTZGXZNJMM-UHFFFAOYSA-N 498.674 3.737 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 23982731 NTKGMKUNFXYGJM-UHFFFAOYSA-N 453.546 3.901 0 40 JHAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 32579397 RBHWVMKOUSDXKP-OAHLLOKOSA-N 458.613 3.980 0 40 JHAB Cc1nc2c(C(=O)N3CCCCCC3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32615982 JAPFEVHSBQFRKE-MRXNPFEDSA-N 458.609 3.844 0 40 JHAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1 32640138 FNAGPTSAAWIZFY-ROUUACIJSA-N 484.430 3.703 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)ccc1Cl 32678934 QETQITHLGXNVRR-UHFFFAOYSA-N 464.971 3.904 0 40 JHAB CCCCCNC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1 32706755 RZPKXIGLYRRBGP-UHFFFAOYSA-N 497.661 3.592 0 40 JHAB CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)N1CCOCC1 33026727 FUDYRSCAEBORQY-UHFFFAOYSA-N 499.605 3.643 0 40 JHAB COCCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 36447001 BCMKYXNIPQDQSX-XMMPIXPASA-N 499.571 3.651 0 40 JHAB COc1ccc(-c2csc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)cnc23)cc1 38487062 NXFZSTVJLPVODJ-UHFFFAOYSA-N 479.558 3.510 0 40 JHAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)N1CCC[C@H](C(=O)Nc2ccc(O)cc2)C1 43732642 NXGHNORXXJDPHJ-IJHUGTEESA-N 465.575 3.618 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O 44791377 RDCZMCJXARGGLO-UHFFFAOYSA-N 457.017 3.554 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCCC2)cc1S(=O)(=O)N(CC)CC 58330356 QNHSRTOMEXAMJF-HSZRJFAPSA-N 459.612 3.891 0 40 JHAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(c2ccc(F)cc2)CC1)N1CCOCC1 67288083 DMWFDJSLVWUTHZ-UHFFFAOYSA-N 454.933 3.826 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67689724 VDFSWMWXKCGEBD-AREMUKBSSA-N 492.620 3.695 0 40 JHAB CCOc1cc(CNC(=O)c2cn(-c3ncccc3-c3nc(C(C)(C)C)no3)cn2)ccc1OC 71768634 HFTOOMPHAQWORG-UHFFFAOYSA-N 476.537 3.952 0 40 JHAB O=C(CCCc1ccc2c(c1)CC(=O)N2)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 78498672 DKKJHGMAWUJYHY-UHFFFAOYSA-N 488.554 3.851 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(Cl)cc4)[C@H]23)cc1 100204844 XQYBPCQHQHENLL-BYNWGJDGSA-N 464.905 3.691 0 40 JHAB O=C(O)c1ccc2c([C@H](C(=O)O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cn(Cc3ccccc3)c2c1 100793665 IIVBCPOIAKZRNP-BKCZMFJTSA-N 497.551 3.795 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103012822 MWYQDKBTXJRUJO-IOUIBGKWSA-N 481.662 3.748 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cn1 104587368 XGXFZFWVJQHHSN-UHFFFAOYSA-N 460.515 3.607 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc2OC)cc1 113938378 HULKMDIMQUAHBB-UHFFFAOYSA-N 486.546 3.555 0 40 JHAB CCOC[C@@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218222359 PZVZUQFLDOZBMM-LNLFQRSKSA-N 454.411 3.698 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222484700 SLMHLTMRSQIRQT-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 222771901 MNBDSFRLVVLPRE-CJAUYULYSA-N 496.585 3.679 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 222923420 HWOOTEHCHHQAKE-AWEZNQCLSA-N 452.960 3.633 0 40 JHAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4cc(F)ccc4OC)cc32)cc1 223023152 IEQLMHQVWVNHQP-UHFFFAOYSA-N 456.495 3.847 0 40 JHAB COc1cc2c(cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1cccnc1)CCCC2 223247061 NBOGWEDIUYPGOS-UHFFFAOYSA-N 451.548 3.700 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 223629440 NPBIJWTZSCHAMT-UHFFFAOYSA-N 452.576 3.964 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(F)cc2)cc1 223910584 LPWIRNWMCOJRKK-UHFFFAOYSA-N 486.565 3.923 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccc(F)cc2)cc1 224211989 FGMKCXXOQLLAGJ-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224281496 ZPOCEFHRFMWEMV-NRFANRHFSA-N 494.057 3.666 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)sc2c1CCCC2 224284631 FEISWIVFQIAYMI-SFHVURJKSA-N 494.635 3.996 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 224530010 UEMXPJBNERQZCO-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225004699 TYROPQDFOUUGES-FGZHOGPDSA-N 487.666 3.873 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)s1 225184893 IKJIXPPLVDXEJM-UHFFFAOYSA-N 474.608 3.754 0 40 JHAB Cc1ccccc1CN(c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)S(C)(=O)=O 225248392 UHLWZXJLWRNZKG-JOCHJYFZSA-N 466.559 3.531 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 225984988 XATIFQCRXURXDX-UHFFFAOYSA-N 463.603 3.711 0 40 JHAB CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226011984 GDYXLTCJYNXHSC-UHFFFAOYSA-N 468.627 3.919 0 40 JHAB O=C(O)c1cnc(N2CCN(CCOc3cccc(Cl)c3)CC2)nc1CCc1ccc(F)cc1 257201433 AHRPXDWSRSGXEC-UHFFFAOYSA-N 484.959 3.954 0 40 JHAB CN(C)c1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)n1 257212222 CCKGTOCUQBCARQ-UHFFFAOYSA-N 471.540 3.949 0 40 JHAB CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)CC1 257250769 JNXJWKSZFZIAPL-MHZLTWQESA-N 465.569 3.704 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257337130 YRNMIKSEBMXFTE-HXUWFJFHSA-N 458.518 3.837 0 40 JHAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@@H]4[C@@H]3CCCCC(=O)N4Cc3cccc(C)c3)ccc21 257343996 ZVIFTVHOXWTSRR-XZOQPEGZSA-N 490.604 3.907 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4sncc4c3)C2)cc1Cl 260753620 ZZPZKNQCYQOODT-ZDUSSCGKSA-N 465.984 3.998 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)NCC(C)C 408583606 IQLPYEJKHAEZLM-UHFFFAOYSA-N 472.348 3.786 0 40 JHAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1C 408701611 BAKXGCQRXTVZNH-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB Cc1cc(I)ccc1NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 408736508 CBXOBHHBYRQWHM-KRWDZBQOSA-N 478.286 3.866 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1cccc(F)c1 409193254 HXUMMPXIZWIVGG-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB Cc1nc(CC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cs1 643589106 NNMMMOJCUMENGN-UHFFFAOYSA-N 455.624 3.915 0 40 JHAB CS(=O)(=O)c1ccc([C@@H]2CN(C(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)CCO2)cc1 1641227548 WXLMHNOYZKNBPZ-ZCNNSNEGSA-N 464.381 3.556 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1339231 OUTABHCYBVWDGM-HSZRJFAPSA-N 475.530 3.765 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1N1CCOCC1 2647645 OFUSYHKQYUTAKZ-UHFFFAOYSA-N 471.513 3.580 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCc1c[nH]c2ccccc12 3293916 NWTGJYLJRMABLO-UHFFFAOYSA-N 455.580 3.714 0 40 JHAB Cc1ccc(CNC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 3346123 MQZCJJPBAKQCMN-UHFFFAOYSA-N 459.593 3.719 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 6576832 DAYOCFZFXXEMIZ-SGIRGMQISA-N 474.513 3.759 0 40 JHAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 6576840 YTMIKUOTNPXFGS-ZDXQCDESSA-N 460.486 3.764 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 8734387 OEERDAPDODDQAJ-UHFFFAOYSA-N 479.540 3.923 0 40 JHAB CC(C)CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 8745405 ZVJOBJWOGJGYEY-MRXNPFEDSA-N 453.564 3.968 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 8791681 MTABIBHUHWDYAD-GNKBHMEESA-N 484.600 3.837 0 40 JHAB biogenic COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1 9096053 DJIQLTOGMLRBPM-UHFFFAOYSA-N 479.484 3.503 0 40 JHAB COc1ccc(OCC(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 9186421 BQKRNSRTMQMEBI-IBGZPJMESA-N 473.522 3.689 0 40 JHAB Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nncs1 9303642 OHPOCGQCHJSWSE-UHFFFAOYSA-N 459.384 3.716 0 40 JHAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc(-c4cccnc4)n3N)n2)cc1 9389878 HOZCLWBWHKDZHK-CYBMUJFWSA-N 451.581 3.859 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(F)ccc3F)cc2C1=O 9390470 VYHDUKIZKFBNSV-UHFFFAOYSA-N 450.397 3.869 0 40 JHAB CCN(C(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 9454059 XJLMHBBCBQKDGZ-ZWKOTPCHSA-N 485.558 3.697 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C(C)(C)C)cc1OC 9465835 NSFYWLPODPQIRL-INIZCTEOSA-N 486.623 3.977 0 40 JHAB CC[C@H](C)NC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(OC)cc1 9469211 WTQJCPNIWCVTBI-DLBZAZTESA-N 474.631 3.539 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)ccc1C 9509841 ZKLAIZQRXJYPNW-UHFFFAOYSA-N 469.563 3.678 0 40 JHAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9562926 CZIOUDFOJZRLDH-UHFFFAOYSA-N 497.539 3.969 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccco3)C2=O)c1 9594090 LJSJYYQBQGIWLA-AJTFRIOCSA-N 486.528 3.742 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1OC 9603227 NYBBEPSBHOTWSC-UHFFFAOYSA-N 485.496 3.863 0 40 JHAB CC(=O)c1ccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1 9631554 XCEQRNKLOIZZHA-UHFFFAOYSA-N 487.585 3.960 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)C2=O)cc1 9723228 IMMBVENNNHZSSV-HHHXNRCGSA-N 486.528 3.662 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnnn3C3CCCC3)[C@H](c3ccco3)C2)cc1 9730521 KJJGCQDZSOTVDK-IBGZPJMESA-N 452.540 3.860 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996875 ZECJYAYQIHSWIO-MRXNPFEDSA-N 475.954 3.833 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)c1 12236863 GSGITOKJVBVGEQ-UHFFFAOYSA-N 470.938 3.619 0 40 JHAB CCOC(=O)c1c(C)nc2nn3c4c(nnc3c2c1-c1ccc(OC)cc1)C(=O)CC(C)(C)C4 12413779 YZZMDUKGOZUBLM-UHFFFAOYSA-N 459.506 3.988 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N(C)C)cc1 12526229 RWWBQPVABBVABB-DEOSSOPVSA-N 485.581 3.976 0 40 JHAB O=C(Nc1cnc2ccccc2c1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12551400 WRAJJGVXYJOHFM-UHFFFAOYSA-N 472.570 3.998 0 40 JHAB O=C(CNc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Sc1ccccc1 12555187 IHAOGIKCPAWZLH-UHFFFAOYSA-N 483.615 3.909 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)CC2)c(C)c1 12577973 LIYFQYHWGCHJSX-HSZRJFAPSA-N 498.624 3.791 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CSc2nccn2-c2ccccc2C(C)C)ccc1C 12627739 BSGCZCRLTBMUOV-UHFFFAOYSA-N 458.609 3.943 0 40 JHAB Cc1ccc(OCc2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)n2N)c(C)c1 12689648 YDJODZPUQKOMJD-UHFFFAOYSA-N 468.608 3.657 0 40 JHAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12695285 FQMSWIHZEIGCHG-UHFFFAOYSA-N 456.514 3.630 0 40 JHAB C[C@@H]1Oc2ccccc2N(CCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 12769257 AMXRMXGNTWXXLB-ZDUSSCGKSA-N 483.874 3.960 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13023421 GVUNBSJFNHLPEO-SANMLTNESA-N 484.604 3.944 0 40 JHAB Cc1cc(C)nc(SCc2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)n1 13068396 JWDGCFPGOUQGAB-UHFFFAOYSA-N 488.660 3.594 0 40 JHAB CCCCN(C(=O)c1cc2c(s1)CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13097320 RSVPRRZDZDSLAR-UHFFFAOYSA-N 452.580 3.554 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCN(Cc2nc3ccccc3s2)CC1 13100542 AXTACVOMBDRSOV-UHFFFAOYSA-N 493.658 3.750 0 40 JHAB O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1)c1ccccc1 14008992 KWGSVLWVVFNACS-QFIPXVFZSA-N 479.558 3.649 0 40 JHAB COc1ccc(NC(=O)CN(C)C(=O)c2cc(Br)c(Br)s2)cc1 14248170 XARBIJIZMQGLKV-UHFFFAOYSA-N 462.163 3.992 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(C)c2C)cc1S(=O)(=O)N1CCCCCC1 14361512 CXQPHGYDKHQGQQ-UHFFFAOYSA-N 458.580 3.972 0 40 JHAB CCCCN(C(=O)c1oc2ccc(OCC)cc2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720019 GHPJCROJYAPPGL-UHFFFAOYSA-N 456.543 3.675 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Br)cc2)c2ccco2)cc1 15781172 RWJNYJJPZORNES-LJQANCHMSA-N 464.337 3.996 0 40 JHAB O=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)NCc1ccccc1 15827217 DBRBDWSRJNKISA-UHFFFAOYSA-N 451.573 3.801 0 40 JHAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc23)cc1 15955875 XFWSAKIPUCGUJZ-HSZRJFAPSA-N 487.508 3.968 0 40 JHAB biogenic C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)C1=O 16694994 NRLVNZLTKAIGAD-QHCPKHFHSA-N 499.593 3.851 0 40 JHAB CCOc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)cc(OCC)c1OCC 18187191 OHWXKTSMWNUDGQ-UHFFFAOYSA-N 474.529 3.527 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCc2ccccc2C1)OCO3 19375346 XNGCHHSUMHUQAQ-DEOSSOPVSA-N 470.533 3.506 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN3c4ccc(F)cc4-c4ccccc4S3(=O)=O)CC2)c1C 19869125 BWPVRXODOWKJPY-UHFFFAOYSA-N 479.577 3.967 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 19941463 MKPZGFUXMUVHQO-HHHXNRCGSA-N 497.647 3.911 0 40 JHAB O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)NCCCN1CCOCC1 19944033 BYPMNFDRJNMHTA-UHFFFAOYSA-N 472.010 3.779 0 40 JHAB COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Br)cn1)C(F)(F)F 19944512 NVHXKQBDADWJIE-HNNXBMFYSA-N 466.641 3.771 0 40 JHAB Cc1ccccc1[C@@H](NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1)c1ccccc1 20492749 NRCOOFVNPQXQRR-VWLOTQADSA-N 452.576 3.671 0 40 JHAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 21331277 IRNHGCLCIDITHE-GOEBONIOSA-N 469.529 3.857 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@H](CCc3ccccc3)C2=O)cc1 21548602 VHMOCVHHLNSZQN-AOYPEHQESA-N 496.567 3.926 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4cccc(C)c4C)ccc3C)cc(=O)n21 21797229 LBKHVMXUUVFPOZ-UHFFFAOYSA-N 475.549 3.823 0 40 JHAB Cc1ccc(CNC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1 21810389 DKPMHOVFNFIELR-UHFFFAOYSA-N 452.555 3.597 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(F)cc2)cc1 22431592 UAPDOYMBXHRBQI-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB Cc1ccc(-c2c(C)sc3nc(CN4CCN(CC(=O)N5CCCCCC5)CC4)[nH]c(=O)c23)cc1 22928356 LVLQBADIVSOENX-UHFFFAOYSA-N 493.677 3.789 0 40 JHAB COc1ccc(CN2CCN([C@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(OC)c1OC 22930193 GZPSSWLRRPSKAU-JOCHJYFZSA-N 495.664 3.700 0 40 JHAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(C/C=C/c2ccccc2)CC1 22938947 SOIHJMJAPOPIBF-JXMROGBWSA-N 476.577 3.623 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1 24611348 OTKQDWYSTNOGCY-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB NC(=O)Nc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cc1 25885085 IUXCIEVOOXXELM-UHFFFAOYSA-N 489.351 3.993 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)ccc21 25910414 BFDXTXHQIGPBOX-GOSISDBHSA-N 471.604 3.834 0 40 JHAB COc1cc(CNCCN2CCN(c3ccccc3)CC2)ccc1OCc1c(C)noc1C 30637288 STTNOGWCASQWPU-UHFFFAOYSA-N 450.583 3.791 0 40 JHAB CCOc1cc(C(=O)Nc2cc3c(cc2F)CCC(=O)N3)ccc1OCC(=O)N1CCCCC1 32817684 GKFGGNLIOLEVKX-UHFFFAOYSA-N 469.513 3.753 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)c2)C1 32863817 JSBOLWPPWVECFT-OYRHEFFESA-N 487.641 3.840 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@]23CCC(=O)N2c2ccccc2S3)N2CCCCC2)cc1 32902361 AJTJVAKBYYWZFN-PXDATVDWSA-N 451.592 3.967 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCCc1cc3cc(Br)ccc3o1)C2=O 32925540 BXAVAMIRJRRMCN-LRTDBIEQSA-N 463.328 3.782 0 40 JHAB CCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1I 34688035 UDMGZQHDQHPBCD-MDWZMJQESA-N 466.231 3.785 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc3c(c2)OCCO3)nc1O 35377980 COCHVWDAJFCWHJ-IBGZPJMESA-N 495.561 3.873 0 40 JHAB COc1cccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)c2nccn2C)c1 36400869 JRSWIBKBMVQWLB-JXQFQVJHSA-N 496.633 3.615 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1 36442644 QZHKZOKZJZCEMW-DEOSSOPVSA-N 488.613 3.892 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(-c4cc(C)ccc4C)c(=O)c4ccccc43)n2)cc1OC 38487306 VODDMDLJOMMPOD-UHFFFAOYSA-N 484.512 3.885 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)N[C@@H](C)c3cc4c(cc3Br)OCCO4)cnc12 40156016 CLIUHDFKIHTGHK-AWEZNQCLSA-N 472.339 3.506 0 40 JHAB Cc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)[nH]c2c1C(=O)CC(C)(C)C2 40162058 AYHNCSHGKNCVCB-DJKKODMXSA-N 495.557 3.673 0 40 JHAB O=C(Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1ccc(Cl)cc1Cl 40391555 GDBXTPKSFZERTC-UHFFFAOYSA-N 469.263 3.936 0 40 JHAB CCOc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c(ncn3CC(C)C)n2)cc1 41076916 WKEBZAXLFPDWLT-UHFFFAOYSA-N 461.522 3.777 0 40 JHAB Cc1sc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)nc1-c1ccc(F)cc1 45287361 ITRYIRPAFQACID-HSZRJFAPSA-N 450.495 3.590 0 40 JHAB O=C(Cn1nc2c(SC3CCCCC3)nccn2c1=O)Nc1cccc(Br)c1 49008975 NGDKHILVOQKDQJ-UHFFFAOYSA-N 462.373 3.717 0 40 JHAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)c(F)c1 57292089 SBHRZOXFYNCSGR-MHZLTWQESA-N 483.584 3.825 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c(C)c1 57426745 PBSZUPHBPIFBHY-UHFFFAOYSA-N 451.523 3.976 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(CNC(=O)/C=C/c2cc(Br)ccc2F)cc1 58152133 WYZDLBUHNUVOLH-IZZDOVSWSA-N 469.376 3.947 0 40 JHAB C[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(NC(=O)Nc2ccccc2)cc1 58167334 VJKJSCGQLCGSOR-HNNXBMFYSA-N 453.524 3.861 0 40 JHAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc(OC)c1 67236773 JCQNSJICXYSKNV-UHFFFAOYSA-N 450.520 3.770 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccc2c(c1)OCCO2 71326937 JMURNDLLFWVJQP-UHFFFAOYSA-N 497.507 3.562 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 100398709 GLDBPLNOPJGIMV-COPCDDAFSA-N 458.514 3.718 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc(S(C)(=O)=O)ccc21 101041568 UNXJOFRUNDXRSH-MRCUWXFGSA-N 450.607 3.606 0 40 JHAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 102245475 JWNWWBWDIIQWKG-UHFFFAOYSA-N 496.589 3.584 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C/Nc3nccs3)c3ccccc3C2=O)c1 103004977 MIQCPHQAZVOPKU-HMMYKYKNSA-N 482.587 3.814 0 40 JHAB O=C(NCCC1=CCCCC1)C1CCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)CC1 199428155 SCVKOLDXTYWFRM-RUZDIDTESA-N 475.589 3.518 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(OC)cc(OC)c1 222527652 UXCLPHBSPAKDFN-RUZDIDTESA-N 480.536 3.608 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccc(OC)cc2)CC1 222581216 ZRXIZZVWBPMHCZ-UHFFFAOYSA-N 481.014 3.807 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3F)CC2)cc1Cl 222599770 KAAGFQQHTZEFHS-UHFFFAOYSA-N 468.978 3.937 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223099844 SPPXYGQOWKWKFK-XMMPIXPASA-N 487.666 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C 223316529 VQNYIVLCKZNPPO-GOSISDBHSA-N 490.622 3.648 0 40 JHAB O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223359233 PZLOHGBGWHHQAU-LJAQVGFWSA-N 485.628 3.838 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCOc1ccc(Cl)cc1 223501948 CYSMSJCSGHHGFP-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224387234 WGKXQCAAPOPNQB-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224615024 UBUYFPDZQQTMPV-RUZDIDTESA-N 499.677 3.670 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 224739939 VYXYTDLWNVENKP-UHFFFAOYSA-N 453.564 3.866 0 40 JHAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1)S(C)(=O)=O 224758107 CBANBKLDPUUNOD-UHFFFAOYSA-N 463.559 3.869 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225151498 BVKLNRQEFKCIAV-UHFFFAOYSA-N 459.593 3.989 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 225489567 LWENEIULARBZMY-CQSZACIVSA-N 453.764 3.953 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSc2ccccc2)s1)c1ccc(Cl)cc1 225693136 YQKFVKBCUAPFTP-UHFFFAOYSA-N 454.986 3.514 0 40 JHAB CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1cc(C)ccc1C 225933495 RYJYHZLWXYOUEF-UHFFFAOYSA-N 472.348 3.557 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(Cl)cc1 226050310 HQOCIYDACJSJFF-UHFFFAOYSA-N 481.405 3.532 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)CCC4)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3 245230358 PWAVRZVBAYVJOI-RDEZLZGESA-N 499.611 3.692 0 40 JHAB Cc1cc(C)nc(NCCC(=O)N2CCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)n1 257250823 JODMKNKFOQGGHJ-NRFANRHFSA-N 477.544 3.749 0 40 JHAB CC(C)(C)c1ccc(CN2CCC3(CC2)CC(=O)NC[C@@H]3c2ccc(F)cc2)c(OCC(N)=O)c1 257301237 RXORBVBCAABYJU-HSZRJFAPSA-N 481.612 3.873 0 40 JHAB CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC[C@@H]2O[C@@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@H]3C[C@@H]21 257305406 SPWHLOYMRKCLRB-PROWYBKVSA-N 485.669 3.690 0 40 JHAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)C2(c3cc(C)cc(C)c3)CCOCC2)cc1 257335241 YJGVYRCSSWPBPJ-VWLOTQADSA-N 450.579 3.792 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408607555 MVAMAAXJTLLVPI-UHFFFAOYSA-N 472.394 3.926 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)c2ccccc2C1=O 408637816 AGIMENCMDVVVLC-INIZCTEOSA-N 458.445 3.893 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409252034 BGQMNMNIYWGDAM-UHFFFAOYSA-N 488.993 3.565 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)O 409332920 SICRYBXIOWAZBU-RGVLZGJSSA-N 484.530 3.957 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409342421 FZYZYHHPLNYGRB-UHFFFAOYSA-N 473.986 3.929 0 40 JHAB O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)C1 502787056 GCOBJYYNXHBMRT-SFTDATJTSA-N 457.578 3.636 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3cccc(CN4CCC[C@@H]4C(N)=O)c3)nc(O)c2c1C 517485996 VCLQAMWHSABJKX-CRAIPNDOSA-N 499.662 3.724 0 40 JHAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCc2[nH]c3ccccc3c2C1 524730084 VJGUHEBFEVFCCO-AREMUKBSSA-N 462.509 3.868 0 40 JHAB biogenic COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731001 GGACRWJJEYTDMQ-OAQYLSRUSA-N 479.529 3.616 0 40 JHAB biogenic Cc1ccc2nc([C@H]3CCCN(C(=O)CN4C(=O)c5ccccc5N5C(=O)CC[C@@]45C)C3)[nH]c2c1 589695074 ORUQZEJSCBVGLT-MYUZEXMDSA-N 471.561 3.576 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cc1F 1549166206 BELCBYJZEVXUIB-QHCPKHFHSA-N 465.569 3.845 0 40 JHAB CC1(C)CN(c2ccccc2)C(=O)[C@@H]1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 688165 PHQMUOIUUGXQDU-RPWUZVMVSA-N 482.536 3.879 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCN(C(=O)c2ccco2)CC1 882555 GCGHVHULPCITMP-UHFFFAOYSA-N 485.569 3.875 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccccc1 2121163 QEWZZNUDRLNMNW-FGSNJIQSSA-N 497.620 3.891 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1Cl 2652636 UDXIMJRZTHVRDE-UHFFFAOYSA-N 462.911 3.515 0 40 JHAB O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 3032738 MUJOCTWEKVUTFA-OAQYLSRUSA-N 473.392 3.655 0 40 JHAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 3366095 XPXQJQTWKQGKQL-HNNXBMFYSA-N 482.587 3.801 0 40 JHAB CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1Cl 3378110 ZHLNQVFCLLXEQQ-UHFFFAOYSA-N 490.912 3.814 0 40 JHAB CCOC(=O)[C@](NC(=O)NCCc1ccc(OC)c(OC)c1)(c1ccc(F)cc1)C(F)(F)F 4208137 QKBQGFFISLQLKP-OAQYLSRUSA-N 472.435 3.706 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O 6195339 QQBWIBXSEDQCIE-UHFFFAOYSA-N 467.591 3.869 0 40 JHAB Cc1nnc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)s1 6530747 GAGUPYMOUXMLDL-UHFFFAOYSA-N 451.577 3.962 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 8383805 YZOIFADHWGPELI-QGZVFWFLSA-N 488.334 3.795 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8749880 BGNKHGFDNJUMHS-QFIPXVFZSA-N 470.591 3.612 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8869618 UZVSFSGTIQLNGL-GOSISDBHSA-N 459.951 3.838 0 40 JHAB Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 9426996 UTCZJJPDOWBFOD-UHFFFAOYSA-N 469.950 3.829 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1cc(Cl)c2c(c1)OCCCO2 9495059 SJZRMZVKYWUJPN-UHFFFAOYSA-N 473.982 3.927 0 40 JHAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 9530884 AXJPNCVYVKYOOT-UHFFFAOYSA-N 489.395 3.731 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)CSc1nnnn1-c1cc(C)ccc1C 9635200 OXBUVIRCKVVSNC-UHFFFAOYSA-N 451.508 3.933 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1F 9670145 FINFCYYOQCXFKL-UHFFFAOYSA-N 472.494 3.636 0 40 JHAB Cc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9745903 ZLUMUNNDSNCRHY-QFIPXVFZSA-N 471.623 3.608 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Nc2cccc(Cl)c2)c1 9847174 MKZIXXMZQADWST-UHFFFAOYSA-N 466.991 3.851 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1 9856764 KTDNBNZSERBPNV-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cs1 9873270 UYYFYLSCCBRDFG-UHFFFAOYSA-N 487.603 3.612 0 40 JHAB COc1cc(NC(=O)C(C)C)c(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1OC 9922348 KUBCPWGYCKIQTH-IBGZPJMESA-N 454.523 3.649 0 40 JHAB O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1ccc(Cl)cc1C(F)(F)F 10833893 WDJSEQGBGFUVDJ-ZDUSSCGKSA-N 450.866 3.580 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)Nc1ccc(Br)cc1 12237742 QLVHMRNLYOUCBR-UHFFFAOYSA-N 458.703 3.637 0 40 JHAB CN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1ccccc1N1CCOCC1 12558389 SEMUDJCLUZPAMO-NRFANRHFSA-N 464.635 3.971 0 40 JHAB COc1cc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc(OC)c1OC 12639436 BGMNLFIRSKXISD-UHFFFAOYSA-N 485.562 3.664 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1OC 12652148 KYAUZTFDPILTAM-VMPITWQZSA-N 489.575 3.812 0 40 JHAB C[C@@H](c1cccs1)N(C)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S 12867769 GOMQFECPKHYJCB-HNNXBMFYSA-N 480.637 3.605 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccc(OC)c(OC)c2)c1 13058515 XFQMBQIKLYYIKK-UHFFFAOYSA-N 470.547 3.752 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3nc(C)n(-c4ccccc4C)c3=S)CC2)c(C)c1 13073628 AMECLLWBSVKQOQ-UHFFFAOYSA-N 485.679 3.909 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccco1 13506043 HHCVPBBPNQCVEN-HSZRJFAPSA-N 481.574 3.913 0 40 JHAB Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCOCC5)sc4C)ccc32)c1 13564951 LEOUDQHONYSKKX-UHFFFAOYSA-N 476.602 3.901 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)cc3)C2)cc1Cl 13567100 UFOWGJSFEVPFBL-GOSISDBHSA-N 481.014 3.507 0 40 JHAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13582942 IXYVITMAIYIVHB-UHFFFAOYSA-N 493.629 3.638 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 13685117 XVLFFFRUSDOBBJ-LJQANCHMSA-N 465.575 3.745 0 40 JHAB CSCC[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13690780 GCPBUHWMGWTUJA-AWEZNQCLSA-N 486.040 3.594 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc(OC)c1OC 13944332 ZCBSJZQJCQUMMJ-INIZCTEOSA-N 482.562 3.954 0 40 JHAB COc1cc(C[C@H]2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)c(OC)c2c1OCO2 15085753 IMEROYFLGMIYSD-SFHVURJKSA-N 451.523 3.742 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)c(C)c1 16047552 HLQYDZMBTPZBNL-UHFFFAOYSA-N 455.562 3.680 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(OCc2ccccc2)cc1 16188241 VKHITPKPBSZYJE-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB Cc1nc(COc2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)c2)cs1 16708255 LTAOXBGUGMIIQB-UHFFFAOYSA-N 494.617 3.956 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)s1 16747121 OPZZWKLTZKEHAL-UHFFFAOYSA-N 471.556 3.504 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1 16954497 VYUPLGYOPWIEHD-UHFFFAOYSA-N 458.561 3.638 0 40 JHAB CS(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)c1 17062878 GKJFXTKZLHDFPN-YVLHZVERSA-N 499.397 3.863 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1cc(C)ccc1C 17263814 UWPXXJILHSWSGX-UHFFFAOYSA-N 485.540 3.819 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccccc1OCC 19818477 RIKZSKKEYFOKIX-VXKWHMMOSA-N 451.523 3.587 0 40 JHAB CCOc1ccccc1N(CC(=O)N(C)Cc1ccccc1OC)S(=O)(=O)c1ccccc1 20450908 VPOFXVRTNSSJIA-UHFFFAOYSA-N 468.575 3.948 0 40 JHAB CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 20459326 DSCJWGORAZPGIQ-UHFFFAOYSA-N 468.575 3.948 0 40 JHAB CCn1ncc2c(C(=O)N3C[C@H](C(=O)N(C)C)Oc4ccccc43)cc(-c3cccs3)nc21 22281950 AQEGPUYVCMCJQB-HXUWFJFHSA-N 461.547 3.676 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@H](c2ccccc2)c2cccs2)CC1 22791141 HWQBJXIBKDNIOJ-HHHXNRCGSA-N 476.646 3.827 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2occc2CS(=O)(=O)c2ccccc2)CC1 23041541 HZWIMJQQHGIPCC-UHFFFAOYSA-N 495.553 3.760 0 40 JHAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1N1CCCC1=O 23508776 DWUWMQDKMHWPJA-QGZVFWFLSA-N 475.998 3.815 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2noc(-c3cccs3)n2)c1 24980484 AMMOBSTUXSDAMH-UHFFFAOYSA-N 490.607 3.786 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)n2)cc1 27507854 CZKKJEHVLMXQMQ-IBGZPJMESA-N 454.552 3.953 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)cc1Cl 30851259 GFNKUTIPHPBNAU-GOSISDBHSA-N 456.923 3.839 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)c(OC)c1 30859807 YCAADNOEUICPAE-RUZDIDTESA-N 468.575 3.684 0 40 JHAB Cc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c2=O)cc1C 35512110 DAELAECPDVWYMC-UHFFFAOYSA-N 468.469 3.596 0 40 JHAB CCOC(=O)[C@H]1CCCN([C@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)C1 36370449 XNQYVTZEMHAZQJ-QFBILLFUSA-N 458.584 3.822 0 40 JHAB CCOc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OCC(=O)N1CCCCC1 57331659 QKCRNQLFVZWCNC-FMIVXFBMSA-N 491.632 3.948 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3C)c2=O)c1 57428019 FFTLCLYNAACZIN-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1 57584909 BJVLHQYCDIPNCW-OFVILXPXSA-N 472.593 3.922 0 40 JHAB CCCCCn1nc(C(=O)NCCCCN2CCN(c3ccccc3)CC2)c2ccccc2c1=O 59580306 JPEIPVMSKJDEMW-UHFFFAOYSA-N 475.637 3.919 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N(C1CC1)[C@@H](C)c1ccco1)n2C 60017424 IAVLQOMYVLJSGH-KRWDZBQOSA-N 472.611 3.882 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)N(Cc3ccccc3)C[C@H](C)C(=O)OC)cc2)c1C 60334769 ABOREWNEKPRSOH-SFHVURJKSA-N 463.534 3.809 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 62728327 AYNOBZPMFHVPSM-UHFFFAOYSA-N 475.920 3.523 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1ccc(Cl)cc1F 67219157 DLKLGNNNKQRWJR-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H]3c3cccc(=O)n34)cc2)cc1 103427490 WIXPJLHKSJSYTB-GBXCKJPGSA-N 493.585 3.826 0 40 JHAB CC[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)C(C)C 104185865 QYIURQHUQVHWLF-PJCRSDJSSA-N 482.687 3.900 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 218437625 GQXWLDLETVSCTR-ROUUACIJSA-N 454.903 3.531 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc2c(c1)OCCO2 222706350 IMAXSQPIYNJJMX-OAHLLOKOSA-N 496.988 3.670 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)c(Br)c1 222858713 BPSVFLYFGLPDIN-OAHLLOKOSA-N 463.372 3.562 0 40 JHAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223120279 ZWHWTKSKKWIBHQ-SANMLTNESA-N 497.595 3.839 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223212783 NUODXGSOMCUDHB-AUUYWEPGSA-N 452.523 3.846 0 40 JHAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 223227750 DASVUKXPRNPDCF-HNNXBMFYSA-N 452.598 3.757 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223593832 NQGYLDVQBXAWDA-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 223633254 URMXOFLFRJQKNA-DEOSSOPVSA-N 470.591 3.978 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1 224889942 DJUJJVNHMTWILM-UHFFFAOYSA-N 459.337 3.782 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3cccc(C)c3)no2)cc1OC 225139319 WFNLCPFSVRCZSC-ZHZULCJRSA-N 488.500 3.743 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225535698 SQEPINDSMPRECL-XUZZJYLKSA-N 487.666 3.792 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C 225547705 QRXHQBPCNSLKFN-INIZCTEOSA-N 464.971 3.865 0 40 JHAB COc1ccc(OC[C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 225610911 PSOIQSDHJRGNGU-INIZCTEOSA-N 469.003 3.787 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225727007 NXGZCEBXHOLPAX-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)c3)CC2=O)cc1 226402253 XMPUUVORNXDGFY-OBMGJBDZSA-N 482.536 3.511 0 40 JHAB CCc1noc(C)c1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257235704 GYZUDYVQRWFWFZ-VWLOTQADSA-N 490.000 3.749 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3cccc(Cl)c3)C2)CC1 257264185 LTGLRNNBVDHRDN-SANMLTNESA-N 470.013 3.806 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H](c3cncc(-c4nccn4C)n3)C2)ccn1 257268047 MJZWDRDVRGINBW-NRFANRHFSA-N 468.561 3.891 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CCN2C(C)=O)cc1 257315014 UZNGUOPVUAZGSG-VWLOTQADSA-N 463.534 3.925 0 40 JHAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 260823062 FATYPRWMKAKLRK-GOSISDBHSA-N 496.585 3.886 0 40 JHAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 408604533 VCRKSIKGYCLWHA-UDWIEESQSA-N 454.504 3.922 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)cc1 408649560 LGLGLCLNZZLNLU-NHCUHLMSSA-N 466.921 3.930 0 40 JHAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1)N1C(=O)c2ccccc2C1=O 408671158 YQKQQWWXIWDIES-JOCHJYFZSA-N 494.544 3.836 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 408705839 OKOSVMJVRXMAHH-UHFFFAOYSA-N 487.603 3.834 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 408927255 YWGRDANFTZIFKN-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cc(Cl)cc(Cl)c1 409025254 ORVSOUORIIEGQI-UHFFFAOYSA-N 470.378 3.634 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 409173496 IWLMUUSHKLUQRT-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)c1 409328085 YTMVVIUKGSRFEN-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB CC(C)Cc1cc(C(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)on1 643567116 SCVFDXHSHRGWFN-UHFFFAOYSA-N 464.522 3.667 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)C2CCOCC2)Cc2cc(F)c(F)cc21 643581654 ZOLIEUUXXSVPHN-UHFFFAOYSA-N 465.585 3.967 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 785365 QDBQHKHRYMZKSG-UHFFFAOYSA-N 468.531 3.609 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 821226 ZGFRJMHVINTKFX-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4)CC3)cc12 1382028 FVTDIDAJUWDTJI-SANMLTNESA-N 495.587 3.684 0 40 JHAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc(OC)c1OC 2092983 GFHAASLYPJJUBP-HFZDXXHNSA-N 491.588 3.925 0 40 JHAB biogenic COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 2344802 HVAZSLOFUBUUJG-YCRPNKLZSA-N 469.465 3.682 0 40 JHAB COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)NC1CCCCC1 2395089 MIABFKSNWYACRX-UHFFFAOYSA-N 451.552 3.873 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)NC[C@@H]2CCCO2)cc1 2461024 RPUXSZPDAABDOR-HNNXBMFYSA-N 478.617 3.932 0 40 JHAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 2688495 BVZBZDMCSLHCIU-UHFFFAOYSA-N 474.444 3.748 0 40 JHAB COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1 3334267 PEGUQGPODCXGCE-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB CCOC(=O)C[C@H](NS(=O)(=O)c1cc(Cl)c(OC)cc1Cl)c1ccc(OC)cc1 3623151 SIGHSYVLPMUNOU-INIZCTEOSA-N 462.351 3.983 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)N[C@H](C)c3ccccc3)cc2c1 6196621 UBHQWZLGKZGRAF-GOSISDBHSA-N 452.624 3.926 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1 8582784 XGZTTXGMRAOTBG-UHFFFAOYSA-N 470.533 3.757 0 40 JHAB C[C@@H](c1nnc(SCC(=O)c2ccc(NS(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1)N(C)C 8826146 PLWOWDAOXHCNSA-AWEZNQCLSA-N 494.042 3.890 0 40 JHAB O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccc(C(=O)c2ccccc2)cc1 8882089 PKHKYJXCYGQPCG-UHFFFAOYSA-N 457.511 3.784 0 40 JHAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1 8897020 ZWUFJIBUHKTUMQ-UHFFFAOYSA-N 489.041 3.845 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 8994660 NSNRWXYRYRQJAW-UHFFFAOYSA-N 474.561 3.591 0 40 JHAB CCc1c(C)sc2nc(SCN3C(=O)c4ccccc4C3=O)n(C[C@@H]3CCCO3)c(=O)c12 9181918 UWIZBUQIOUOTQB-AWEZNQCLSA-N 469.588 3.854 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCC[C@@H]2CCCC[C@@H]21 9218245 FMVLXAKHWYTPGF-PXNSSMCTSA-N 459.591 3.516 0 40 JHAB COc1cc(OC)c2c(C)c(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)oc2c1 9340244 ZRIASDAHLSJLMH-UHFFFAOYSA-N 471.937 3.825 0 40 JHAB COc1ccc(C2=NN(C(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)[C@H](c3ccco3)C2)cc1 9378239 AXDVUBUOKPMOGE-QFIPXVFZSA-N 492.557 3.560 0 40 JHAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc12 9387337 SFECHVREUVGSIU-UHFFFAOYSA-N 461.609 3.615 0 40 JHAB CC[C@@H](Sc1nc2nccnc2c(=O)n1Cc1ccc(OC)cc1)C(=O)Nc1ccc(F)cc1 9405169 CGJXXBUSBRGSTR-LJQANCHMSA-N 479.537 3.892 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3cc(F)ccc3c2=O)cc1OC 9578001 KXUJGFMBZJYLIZ-FQEVSTJZSA-N 492.532 3.992 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)Cc2cccs2)cc1 9585979 AILUBWFGSNROLP-QGZVFWFLSA-N 484.599 3.561 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9740864 BZZHRDDZQMVCKW-IBGZPJMESA-N 473.931 3.574 0 40 JHAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCC2 9745427 IWQQRNLGCRMUOM-UHFFFAOYSA-N 468.545 3.823 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1[S@](C)=O)c1ccccc1 9816294 YCCDRHYTULPUNI-UAIZEJDJSA-N 464.543 3.711 0 40 JHAB Cc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(Br)ccc21 9938731 OMZBNZFBPBYLIS-UHFFFAOYSA-N 464.319 3.862 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1 9951124 OLCMKMBQKSKXFK-UHFFFAOYSA-N 493.614 3.819 0 40 JHAB CCOc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1 10273752 JETIAEYWROFYEC-SANMLTNESA-N 476.554 3.555 0 40 JHAB COc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)NC1CCCC1 10447333 QUXWODZLFFYVNJ-UHFFFAOYSA-N 494.997 3.661 0 40 JHAB O=S(=O)(NCCCn1cnc2ccccc21)c1cc(Br)ccc1Br 12550158 YJUMUWYIAXFOIM-UHFFFAOYSA-N 473.190 3.930 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 12569045 LZWUGYWQEBDSGC-QHCPKHFHSA-N 482.606 3.595 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1cccc(Cl)c1Cl 12750583 OYFBHUGAVCSINZ-VMPITWQZSA-N 471.362 3.675 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)cc1C 12763353 SATPWAGDWGGWAX-UHFFFAOYSA-N 452.580 3.588 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)CCOc2ccc(C)cc2)cc1 12768866 LRGCDACOFWMPHV-UHFFFAOYSA-N 468.575 3.980 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 12808068 VITYFFOTRFLCNJ-IZHWHUGBSA-N 466.538 3.609 0 40 JHAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2OC(F)F)NC(=O)N[C@@H]1c1ccccc1 12903474 METLQHKQRGBGLB-JNCYCUAHSA-N 472.444 3.716 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1OC 12914876 XWQHJPANKPPRFT-UHFFFAOYSA-N 461.496 3.510 0 40 JHAB O=C(CSc1nnc(C2CC2)o1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12940513 YKZIICMKFYJNQX-UHFFFAOYSA-N 456.977 3.506 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 13062883 TZLVAMQKBXSZBT-RTBURBONSA-N 471.623 3.736 0 40 JHAB Cc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n(-c2ccccc2)n1 13121255 GFZZUJQTPHHNMH-UHFFFAOYSA-N 465.513 3.615 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNC(=O)c1cccs1 13506479 ZYXCUWPETJEOTM-BWKNWUBXSA-N 497.661 3.984 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)c(OC)c1OC 13567359 ZZMHWKBIDGPXSO-HNNXBMFYSA-N 471.510 3.701 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1Cl 13580752 WJIHOGJDINFDMH-ZDUSSCGKSA-N 456.923 3.536 0 40 JHAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3cc(Cl)ccc3N21 13654878 GZLLFRIVKOZMQF-LKZJFHPWSA-N 462.933 3.587 0 40 JHAB CCOc1ccccc1CCCNS(=O)(=O)c1ccc(OC)c(I)c1 13673143 KRIQXHFGSNWSKX-UHFFFAOYSA-N 475.348 3.610 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1Cl 15019082 QAWBIKSBJYOFBP-CYBMUJFWSA-N 487.969 3.695 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(I)cc1)c1ccc(-n2ccnc2)cc1 15022922 HIESLVNGNUGMPP-ZDUSSCGKSA-N 453.305 3.516 0 40 JHAB Cc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 15972406 FTERLLSORKNUPR-IDCDSMMUSA-N 494.526 3.783 0 40 JHAB COc1cccc(C(=O)[C@@H]2C(c3ccc(OC)c(OC)c3)=NO[C@@]23C(=O)Nc2ccccc23)c1 15972576 MQGJIGOFOBFLNX-BKMJKUGQSA-N 458.470 3.793 0 40 JHAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)N3CCCC3)n(CCCC)c2c1 16638904 DZITZRTVOGHAPD-UHFFFAOYSA-N 452.646 3.629 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(-c3ccccc3)c[nH]c2c1=O 16840532 DQRFUJKUFISSPN-UHFFFAOYSA-N 462.531 3.914 0 40 JHAB Cc1cc(C)c2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 19569152 ACMYEHDIXCRWGW-XMMPIXPASA-N 489.599 3.937 0 40 JHAB COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCN(Cc4ccccc4)CC3)no2)cc1 20504017 KHWWHACQSMQRCE-DQEYMECFSA-N 488.632 3.853 0 40 JHAB biogenic,in-vitro O[C@@H](COc1ccc2ccccc2c1)CN1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1 22289083 VPQSSVNMVITGTF-KAYWLYCHSA-N 486.612 3.790 0 40 JHAB COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)cc1S(=O)(=O)NC(C)C 22296158 BVIQHDBPDKPUTQ-IYBDPMFKSA-N 480.656 3.569 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 22429661 YVOAITKGMIUCBV-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB C[C@H](C(=O)NC1CC1)N1CCN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)CC1 22809043 GUALWPGBGGGQOY-GOSISDBHSA-N 497.068 3.966 0 40 JHAB CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4ccc(F)cc4Cl)c(=O)n3c2c1 23126121 HKMNWEASMSIXGT-UHFFFAOYSA-N 485.947 3.618 0 40 JHAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 23408910 ZYWUUMHYOQPMOZ-UHFFFAOYSA-N 482.581 3.939 0 40 JHAB CSc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 23418883 OAIITDSAADBSJV-VIFPVBQESA-N 460.861 3.779 0 40 JHAB O=c1c(Cl)c(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cnn1-c1nc2ccccc2[nH]1 23935116 GPWDZFYSKZRSOD-UHFFFAOYSA-N 475.862 3.503 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613715 BAKHWEMOLOKRLE-UHFFFAOYSA-N 496.004 3.798 0 40 JHAB COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1OCc1ccncc1 25851313 GMYHHHSFVQCBLE-UHFFFAOYSA-N 475.526 3.970 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)[nH]2)cc1 28788068 ZEFNIOIHMURZDZ-ZDUSSCGKSA-N 454.581 3.955 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2C)c1 28878762 HOUWMYVDOVPBQT-HXUWFJFHSA-N 452.532 3.674 0 40 JHAB COc1ccccc1CNC(=O)c1nc(-c2cccs2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 32615988 AWOVVLHBGVSEQM-KRWDZBQOSA-N 496.614 3.766 0 40 JHAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(Cl)c(O)c(OC)c1 32665956 QOGDEQPKZYRYGQ-LJQANCHMSA-N 476.938 3.708 0 40 JHAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3nc(C)c(C)nc3c2)CC1 32882128 BTAFHANMIQHCPS-JOCHJYFZSA-N 452.942 3.572 0 40 JHAB O=C1N[C@@H](c2ccc(F)c(Br)c2)C(=O)N1C[C@@H](O)COc1cc(Cl)ccc1Cl 32932981 FVHBVESOGWXVPE-BZNIZROVSA-N 492.128 3.928 0 40 JHAB COc1ccc(/C=C2/N=C(SCC(=O)N3CCOCC3)N(c3cc(C)cc(C)c3)C2=O)cc1 33741026 SZJHTYMYAYEWEB-PXLXIMEGSA-N 465.575 3.648 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 34896552 OJJCGYHWRCAHHY-UHFFFAOYSA-N 480.030 3.591 0 40 JHAB CCOc1cc(CNCCc2ccccc2)c(Br)c(Br)c1OCC(N)=O 36612927 OSRYCWSNCNDHGQ-UHFFFAOYSA-N 486.204 3.807 0 40 JHAB C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccccc2)C1=O 36875687 ZFQXMTSLIIOLEG-HHHXNRCGSA-N 486.528 3.633 0 40 JHAB CC(C)C[C@@H](C(=O)N(C)CCCc1cc(-c2ccc(F)cc2)n[nH]1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 40135660 YVUTYXDLSKHKBL-ZDXQCDESSA-N 480.584 3.973 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2C)CC(=O)N3)cc1 40399940 CCFRCRKDQDQPNL-HNNXBMFYSA-N 453.886 3.548 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 57316572 NNLULFNFZKKOKO-UHFFFAOYSA-N 484.622 3.525 0 40 JHAB CCOC(=O)c1ccn(-c2ccc(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)cc2)n1 62575535 YWOYWKOSSFNCAJ-UHFFFAOYSA-N 491.573 3.728 0 40 JHAB COc1cc(-c2cc(C(=O)N3CCC(N4CCNC4=O)CC3)c3ccccc3n2)cc(OC)c1OC 62577298 RCLAAQLNIYWBNT-UHFFFAOYSA-N 490.560 3.557 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C)Oc3cc(C)ccc32)cc1 64986397 QXRUDFXSTBFVST-XMMPIXPASA-N 466.559 3.585 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)cc1)CC(=O)N2c1cccc(Cl)c1 66089749 MYJYPXVYTWIQSS-KRWDZBQOSA-N 458.923 3.945 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Oc2ccc(Br)cc2Br)CC1 71415960 NZHKQUMJDFJBNH-LLVKDONJSA-N 463.166 3.781 0 40 JHAB Cc1cc(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)cc2oc(=O)ccc12 100906865 XTQVWDUZNAMOQA-UOEICHIASA-N 495.531 3.671 0 40 JHAB C[C@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@@H]1C[C@H]2CC[C@H]1C2 104750581 APORAZMAMCXFTI-OTRWWLKZSA-N 454.621 3.872 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1NC(=O)CSc1nnc(C)s1 215687972 RFQTZLPQNXMAJU-UHFFFAOYSA-N 457.533 3.626 0 40 JHAB CCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 217491671 TVYZDGJAVHWNIM-UHFFFAOYSA-N 450.557 3.525 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222608550 JHIPLAXZWAMTAQ-RDPSFJRHSA-N 477.605 3.827 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c2ccccc12 222616191 XXLIUGPAQSHHKY-UHFFFAOYSA-N 454.548 3.619 0 40 JHAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1I 223296846 XEHHBBFRKVHWBH-VHSSKADRSA-N 482.391 3.783 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 223874500 QKLZLJYSFNUPQI-HNNXBMFYSA-N 451.336 3.911 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 224016093 TWYPSERKEMWROC-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1Cl 224174845 XEJRBTYSDJDUKJ-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1NC(C)=O 224399645 LGTDHMYGSDSIKR-UHFFFAOYSA-N 466.972 3.891 0 40 JHAB CCCC[C@@H](CC)CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 224514360 JXQXPXSHTCEAMM-JPYJTQIMSA-N 460.596 3.984 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224719911 MSRJBFJXSZSTJV-NRFANRHFSA-N 495.645 3.858 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O 224832717 UDPWUZXDMXZPEH-XMMPIXPASA-N 457.640 3.842 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 225085113 CYLOHSXMHHNZDG-FUHWJXTLSA-N 450.988 3.768 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3OC)S(C)(=O)=O)ccc21 225093342 CIIITKJUBOSNIE-LBPRGKRZSA-N 483.999 3.538 0 40 JHAB Cc1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCN(C)CC1 225161860 UGVCGPXKJFJPJW-UHFFFAOYSA-N 486.034 3.596 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 225210914 YVGLNULGAPNZPJ-KSNOWIBYSA-N 491.617 3.824 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225585118 GJTNILKJFMVBBP-UHFFFAOYSA-N 480.005 3.531 0 40 JHAB O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc2c(c1)OCCCO2 257220454 DKWQBKKEWWRRAS-RSXGOPAZSA-N 452.551 3.627 0 40 JHAB COc1ccc(C(=O)Nc2nc3cc(S(C)(=O)=O)ccc3s2)cc1OCc1ccccn1 257222443 DTIFTWXAMULWRY-UHFFFAOYSA-N 469.544 3.935 0 40 JHAB O=C1CO[C@@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1c1cccc(Cl)c1 257247143 IXRVGKFYUVMXLO-AREMUKBSSA-N 468.981 3.714 0 40 JHAB COc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3CC(=O)Nc3c(C)n[nH]c3C)nc21 257293903 QRQPBQCMWNVATO-QFIPXVFZSA-N 489.624 3.862 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)c(OC)c1 408653327 FFRPSNDBVHQERQ-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)ccc1Cl 408700374 DVOZPMMDCJBUGD-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409158692 YFBNZGCFVSTQQU-UHFFFAOYSA-N 467.595 3.513 0 40 JHAB COc1ccc(CN2CCC[C@@](COc3ccccc3F)(OC)CC2)cc1OCCn1cnnc1 585270000 AEHUZMRIJBFKIF-AREMUKBSSA-N 484.572 3.955 0 40 JHAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@H]1c1ccccn1 643558567 QNGJNSVLQKUDRK-VWLOTQADSA-N 490.648 3.749 0 40 JHAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C 2104877 MFEBZGVGGHPYMT-AVWDQLLDSA-N 460.014 3.908 0 40 JHAB biogenic C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)C[C@@H](C)O1 2723584 UOOKIDXYUQENPO-VXGBXAGGSA-N 482.971 3.502 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1 3229038 CDHJRHJFRUKEPO-UHFFFAOYSA-N 475.621 3.705 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCc3ccccc3C2)c1 3271204 WZIWCMZODWSGOL-UHFFFAOYSA-N 498.988 3.907 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc(C(=O)NC3CCCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 3325080 CVZFHOMZAKDXLL-UHFFFAOYSA-N 482.606 3.738 0 40 JHAB COc1ccc(CCN(C)C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1OC 3412014 HXQTZCZZFUPKCB-UHFFFAOYSA-N 457.530 3.777 0 40 JHAB O=C(COC(=O)CCN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1ccc2c(c1)OC(F)(F)O2 3431268 OCPKFJQGMFWVPP-OQLLNIDSSA-N 496.469 3.678 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1 3660411 WTLMOUIEWGPZJY-UHFFFAOYSA-N 456.524 3.562 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6074649 WEGXEYUMENOUAZ-OAQYLSRUSA-N 496.568 3.819 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N(C)Cc3nc4ccccc4s3)c12 8719526 FQJPSBDCWFGPBO-MRXNPFEDSA-N 495.630 3.859 0 40 JHAB COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(OC)c(OC)c3)c3ccccc32)c1 8919157 UMAPYVZHZCJAFQ-HHHXNRCGSA-N 477.513 3.728 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1C 8924522 QIZRYTDXBPJLCY-UHFFFAOYSA-N 463.921 3.895 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](CCC)(c3ccccc3)C2=O)cc1 8943448 SHQLRHHKLMVFGV-RUZDIDTESA-N 451.523 3.829 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1 9130186 YWQAVJLMICMEFM-ATIYNZHBSA-N 458.470 3.793 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(C)c4OC)cc3)nn12 9142397 YEVIEZZJAVIIPU-UHFFFAOYSA-N 466.592 3.537 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1 9303096 LXVNVJLEXNBXRT-UHFFFAOYSA-N 470.555 3.959 0 40 JHAB CN(C)CCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 9317681 MJESNXAJQWKLMR-UHFFFAOYSA-N 454.640 3.525 0 40 JHAB Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CSC2 9404512 CWHPADCFLFFENL-UHFFFAOYSA-N 468.604 3.964 0 40 JHAB COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1 9404968 DFQFXXLCWQCJJI-QHCPKHFHSA-N 482.500 3.829 0 40 JHAB C[C@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2C1 9519117 NTFXKBIARFMSQF-IBGZPJMESA-N 465.557 3.755 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)cc1 9545565 WIFDJGWSQNAJOJ-UHFFFAOYSA-N 490.607 3.897 0 40 JHAB O=S(=O)(c1ccc(N2CCCCC2)c(NCc2ccccc2Cl)c1)N1CCOCC1 9549479 YFCJYBXCWFSCAI-UHFFFAOYSA-N 450.004 3.963 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 9584958 OEZZASCIMDRLPH-VWLOTQADSA-N 495.919 3.754 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2ncc(=O)c3ccccc32)cc1OC 9665506 QEJFTRBIULRKRB-FQEVSTJZSA-N 474.542 3.853 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 9666824 CPGXQHPAPOIFDU-LFIBNONCSA-N 481.574 3.629 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]3C2=O)cc1 9674489 MJLHVGFCASZLIV-DHIUTWEWSA-N 455.474 3.719 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3)nnc2N2CCOCC2)c1 9781306 DKOAPNWANJBCQD-VQTJNVASSA-N 455.628 3.543 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 9906236 WTDJDMGSSQEDLT-UHFFFAOYSA-N 481.574 3.669 0 40 JHAB O=C(OCc1cc2c(cc1Br)OCO2)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9910526 KIPKJSPPPDSRKW-UHFFFAOYSA-N 494.319 3.606 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300871 GAGGXVDEWOWSOA-UHFFFAOYSA-N 496.585 3.806 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1nc2ccccc2c(=O)[nH]1 10402646 IXFGOZKUFLWOHZ-QGZVFWFLSA-N 489.553 3.983 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSc1ncnc2sc(C)c(C)c12 10702314 HSUPYJLOPVBTGR-UHFFFAOYSA-N 471.608 3.846 0 40 JHAB COc1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1Cl 11775741 VHUKQURXNXMNSP-UHFFFAOYSA-N 454.840 3.660 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)on2)sc2c1CCCC2 11915707 AKZLHVLITWVRSM-UHFFFAOYSA-N 455.536 3.919 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCN(C)CC1 12138028 GQAMTRQEMOKANY-CQSZACIVSA-N 480.790 3.896 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)cc1F 12525825 RVPBLHRTQNDJPR-QHCPKHFHSA-N 455.555 3.968 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1 12532809 LYWHKAYDQQVSCB-UHFFFAOYSA-N 485.013 3.736 0 40 JHAB C[C@@H](c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1-c1ccc(F)cc1)N(C)C 12555986 KJZBHXVRQVSPNB-HNNXBMFYSA-N 470.574 3.568 0 40 JHAB COc1ccc([C@@H](NCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c2ccccc2)cc1 12771174 IRGHQJJHKQQCRZ-OZXSUGGESA-N 464.587 3.595 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 12785551 KGNLBBUQHZSOJG-QFIPXVFZSA-N 497.596 3.526 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)CC2)c(C)c1 12798492 YPXJYYXJRGAQIY-SFHVURJKSA-N 483.556 3.964 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(F)cc2F)cc1S(=O)(=O)N1CCCCC1 12819450 GPSLRTZMRCQFDC-UHFFFAOYSA-N 454.495 3.556 0 40 JHAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)ccc21 12875097 WFKSDPRJMLSZRK-UHFFFAOYSA-N 478.545 3.551 0 40 JHAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1S(C)(=O)=O 12896149 YPYDTZMTFHJQGD-UHFFFAOYSA-N 463.577 3.593 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13023736 UADMPXNACNOPIY-RUZDIDTESA-N 470.577 3.901 0 40 JHAB C[C@H]1Cc2ccccc2N1CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 13038055 PNTNYAAXXQVYEG-HYTQYMIGSA-N 455.967 3.944 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)n1C 13164784 PZBRGGFMVZLNGU-UHFFFAOYSA-N 463.445 3.714 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)c1 13502003 DGTOFYCXJSCALK-UHFFFAOYSA-N 494.573 3.557 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506756 VPOHXKWAVXJISM-QFIPXVFZSA-N 451.548 3.904 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507291 AHUOXKNTJLLDDD-VWLOTQADSA-N 474.561 3.800 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nc4ccccc4n3C(F)F)cc2)C[C@@H](C)O1 14121272 MQRUSTXYAUXBAK-GASCZTMLSA-N 479.505 3.586 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc1 14276720 SAFMKKRKSQFQOK-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)c(OC)c1 14399852 VLCBACXAMQTBJP-UHFFFAOYSA-N 497.573 3.594 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4OC)cc3)nc2s1 15772395 ZNXYDPGVJKHWTQ-UHFFFAOYSA-N 478.530 3.721 0 40 JHAB CCc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(CC)Cc3ccccc3)c2)s1 15963462 ZYOIFNKISNVWBT-UHFFFAOYSA-N 460.581 3.572 0 40 JHAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024860 YQDIDOVHOJBEOF-YRKFHGTDSA-N 476.964 3.583 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16039278 DIOPPPGRVLPSFK-KEZOAJOQSA-N 453.473 3.980 0 40 JHAB COC(=O)[C@@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19939754 VVSYBKJAGDABRJ-GFCCVEGCSA-N 474.608 3.581 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1C 20018382 WJUIZWVNYPRFOG-QHCPKHFHSA-N 456.608 3.988 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1OC 20020164 NACYDPNLVBIMOR-UHFFFAOYSA-N 484.574 3.817 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 20022847 IGZZMOIEPZBYEK-MRXNPFEDSA-N 466.987 3.779 0 40 JHAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)s1 20057121 STKPJHXKMXBBMH-UHFFFAOYSA-N 457.621 3.772 0 40 JHAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20454057 RPAASCWOBUMBOW-UHFFFAOYSA-N 473.776 3.517 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1C 22666183 FRGBZKHFLLIJRN-UHFFFAOYSA-N 468.531 3.805 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1 23608094 REOKWXGWMWWGIN-UHFFFAOYSA-N 456.593 3.517 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)cc1 27312828 CVBNFNQXCCNBBT-UHFFFAOYSA-N 481.574 3.557 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)S(C)(=O)=O 30847855 SXCTWEWHAYXMBC-VWLOTQADSA-N 452.576 3.984 0 40 JHAB CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@H]2[C@@H]1C 30884190 RDBVGLHGYXTTIF-GEVWXPSMSA-N 465.585 3.728 0 40 JHAB biogenic,in-vitro Cc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 32996122 GZROLZNCXAOCTP-UHFFFAOYSA-N 460.563 3.789 0 40 JHAB Cc1cc(S[C@H](C)C(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087711 ZWVQSZDLOXXLRS-QGZVFWFLSA-N 471.604 3.683 0 40 JHAB COc1cc(OC)c(NC(=O)CSc2ccc(S(=O)(=O)c3cccc(F)c3)nn2)cc1Cl 33298343 MLZMZLAXWJJGKA-UHFFFAOYSA-N 497.957 3.850 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1 33668458 JKLRPUXSLVVXRO-UHFFFAOYSA-N 493.629 3.827 0 40 JHAB C[C@H](OC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)C1)C(=O)Nc1ncc(Cl)cc1Cl 34872115 JJJICDVXLTVPOQ-RKWLLSJHSA-N 456.370 3.932 0 40 JHAB COc1cccc(C(=O)[C@@H]2[C@]3(C(=O)Nc4ccccc43)N3CCC[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 35361888 GFNCIAGJGYGJSS-OMUKXZKBSA-N 479.536 3.710 0 40 JHAB biogenic COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 35587827 DQGBMGDMBJVOQA-UHFFFAOYSA-N 494.541 3.916 0 40 JHAB Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N4CCN(c5ccccc5)CC4)c32)cc1 38488197 LGIKRBVJXVQOMW-UHFFFAOYSA-N 458.591 3.873 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1 40090251 MFQINTTUXWTISB-UHFFFAOYSA-N 451.932 3.861 0 40 JHAB O=C(Nc1cccc(OCCn2cccn2)c1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 40134864 YPQQDSFUCLLHFK-MRXNPFEDSA-N 469.339 3.716 0 40 JHAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 44850246 DYWBVKKLTLESAT-HXUWFJFHSA-N 450.532 3.805 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@@H](C)CN2C[C@@H](C)C[C@H](C)C2)nn1-c1ccccc1C(F)(F)F 60015894 FSLPRWVLGXBJGR-JYJNAYRXSA-N 450.505 3.656 0 40 JHAB COC(=O)[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 62595001 KNACNLUXVYEGAF-LPHOPBHVSA-N 474.355 3.724 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(F)cc4F)ccn3n2)cc1 67261200 JVXNIMZWPVUSAM-UHFFFAOYSA-N 452.461 3.546 0 40 JHAB COc1cccc(CNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)c1 71768580 NNLHRYURASZVLN-UHFFFAOYSA-N 452.474 3.923 0 40 JHAB COc1cc(C)ccc1OCC(=O)N1CCC[C@H]1c1nc(N(C)C)ncc1-c1ccncc1C 72341513 JPBWEAMRHRQPNT-NRFANRHFSA-N 461.566 3.973 0 40 JHAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCc2nc(NC(=O)c3ccco3)sc2C1 77143788 UPDSGJPSWJZTBN-UHFFFAOYSA-N 451.483 3.727 0 40 JHAB O=S1(=O)CC[C@H](N(Cc2ccc(Sc3ccccc3)o2)S(=O)(=O)c2ccccc2F)C1 96345980 AMAUNCHYOVIXCN-INIZCTEOSA-N 481.592 3.948 0 40 JHAB O=C(COC(=O)c1cc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1O)c1ccc(Br)cc1 101357170 DLJDSLVXLNVOAU-IAGOWNOFSA-N 484.302 3.650 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@H]1c1ccc2c(c1)OCO2 103828837 KEAHGBYHGMWFDJ-QFIPXVFZSA-N 483.546 3.633 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC(N)=O 106724810 HBTZTZYSUCKLFO-ZDLGFXPLSA-N 491.363 3.948 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2F)cc1)c1ccccc1 222641349 XPQIAWBGYHFUAZ-GOSISDBHSA-N 456.539 3.903 0 40 JHAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 222660194 BCLIHDDBWDYQLT-IBGZPJMESA-N 496.585 3.929 0 40 JHAB CN([C@@H](C(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccccc1)S(C)(=O)=O 222771535 YPRZCUPKDUUUFY-GOSISDBHSA-N 461.436 3.976 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCc2cc(Br)ccc21 222782071 SWUYELUMAAOSFB-UHFFFAOYSA-N 493.423 3.900 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223047030 XBJAFGINHCOXKF-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 223779673 QFQAVCWOMRBXMD-UHFFFAOYSA-N 472.651 3.980 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223836199 PWGZLKHUZCZYTP-IBGZPJMESA-N 494.057 3.684 0 40 JHAB COc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 224108820 GPWJLMJLFWNSMJ-UHFFFAOYSA-N 466.987 3.578 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225143250 ZSKBOQRYUVMURO-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225146640 WTCAUWGZMXOEGZ-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225468638 WYSXCUGVNWAXIW-FYYLOGMGSA-N 487.666 3.792 0 40 JHAB CC(C)Oc1cccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 225538599 VXCBLSQXFUZUHJ-UHFFFAOYSA-N 490.622 3.540 0 40 JHAB CCN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(F)cc1 226056622 KWRVXXNHEZTBPU-UHFFFAOYSA-N 478.977 3.656 0 40 JHAB COc1cc(C=c2sc3nc(-c4ccccc4OC)nn3c2=O)ccc1OCc1ccccc1 254498072 JXXAVQIVZUKKIK-UHFFFAOYSA-N 471.538 3.962 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)n1 257220173 DJVZVAYPLBFECM-GOSISDBHSA-N 458.518 3.750 0 40 JHAB Cc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)cn1 257221107 DNNMSYSPSTWADE-UHFFFAOYSA-N 471.985 3.594 0 40 JHAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccccc3C)CC2)ccc1Cl 257313825 UUGKIONREAAWSW-UHFFFAOYSA-N 450.988 3.682 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3ccccc3F)C2)CC1 257342481 ZOVWZTNFOSFHCL-AREMUKBSSA-N 488.003 3.945 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 260798470 UDQVWNZHYTVNHH-AVRWGWEMSA-N 496.585 3.846 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(F)cc3)Oc3cc(C)ccc32)cc1 260841552 AFSNVVWWOZNMRT-XMMPIXPASA-N 468.550 3.758 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408589925 GLTGIYGYSVXODL-AREMUKBSSA-N 491.657 3.850 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1 408645872 MZBIJIJETPIKCE-UHFFFAOYSA-N 482.396 3.974 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408652025 DBIGRCKIPNFAID-UIFIKXQLSA-N 476.529 3.723 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)cc1 408671624 ZPGKWCQSPIHNNH-GONLTWLXSA-N 458.514 3.746 0 40 JHAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 409015284 ZHPZAKSOXZGNEG-LICLKQGHSA-N 477.286 3.623 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ncccc3C)n2C)C(C)C)cc1 409154440 OKTQTBAIFWUHLG-IBGZPJMESA-N 452.584 3.685 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(=O)OC 409274728 XCHRXAWOKHIXAO-CIAFOILYSA-N 498.557 3.929 0 40 JHAB COC(=O)[C@]1(C)NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 409281725 NYSUBZGAPULYHA-AOJNWGRGSA-N 474.944 3.924 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2ccc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376021 SGSXDGYUCOQCOO-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 409391344 NIMNOURABHEINL-UHFFFAOYSA-N 450.560 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cc1OC 409392717 TUYFEBUJGHLUNK-MRXNPFEDSA-N 456.520 3.802 0 40 JHAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)Cn2ccc(C(F)(F)F)n2)Cc2ccccc21 643554697 XRMQFRXMWPXDFW-UHFFFAOYSA-N 479.547 3.645 0 40 JHAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCC(F)(F)F)Cc2ccccc21 643581330 LKIMWOFWDXOBMY-UHFFFAOYSA-N 469.548 3.985 0 40 JHAB CC1(C)C[C@H](NS(=O)(=O)c2ccccc2)C[C@](C)(CNS(=O)(=O)c2ccccc2)C1 670921 YDYBLCYOLHCXNT-AVRDEDQJSA-N 450.626 3.528 0 40 JHAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 874728 LGPPWQMXLJIFBW-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB CCOc1cc([C@H]2NC(O)=N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)ccc1O 909075 GVRCKTDQJDJBPP-FCEWJHQRSA-N 458.820 3.753 0 40 JHAB COC(=O)c1c(NC(=O)C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2c1CCCC2 2679387 CPZKLTJBBJLSND-UHFFFAOYSA-N 476.576 3.718 0 40 JHAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCO4)c1 2690349 HGUAQYDKRHEXIK-UHFFFAOYSA-N 456.454 3.609 0 40 JHAB CNS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 2770386 RLVWEBDFZTUHNG-UHFFFAOYSA-N 471.489 3.803 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 3215184 WETLJGNTMJDKRC-LJQANCHMSA-N 477.586 3.915 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)CC1 3217719 MSJKWTYNZBLURS-HXUWFJFHSA-N 491.613 3.798 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1ccccc1F 3481037 KEJGNKQUCUYVTL-MRXNPFEDSA-N 456.495 3.835 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@@H]1COc2ccccc2C1 8706606 DXDMMZRWUAVRAX-SFHVURJKSA-N 480.542 3.839 0 40 JHAB CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 8715404 MIUCKCMCLQOZPJ-UHFFFAOYSA-N 469.588 3.849 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(F)cc4)o3)c(=O)n2[C@H]1c1ccccc1 9295435 UTKXQQWEDGWFAJ-CVGPFBNFSA-N 474.513 3.807 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)C(=O)NCCc1ccc(Cl)cc1Cl)CC2 9305089 TVZFOLSUFMYSNH-AWEZNQCLSA-N 480.392 3.826 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 9340863 XMVXLSFYUMFIBS-WZONZLPQSA-N 487.961 3.956 0 40 JHAB CCSc1nnc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)s1 9391093 PMVLUVCGAAKXGJ-UHFFFAOYSA-N 466.639 3.804 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc2c(c1)OCO2 9442548 MHHYPRSVZLNLKP-KRWDZBQOSA-N 456.499 3.723 0 40 JHAB CCCOc1ccc([C@@H](C)NC(=O)NCc2ccccc2CS(=O)(=O)NC)cc1OCCC 9594904 ABHMBAIOKFDBSS-GOSISDBHSA-N 477.627 3.874 0 40 JHAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccc(F)cc1 9831299 CBRDMJZMXTYNPZ-UHFFFAOYSA-N 473.483 3.620 0 40 JHAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1C 9950184 ZMETXCXYMQCTQC-SNVBAGLBSA-N 467.448 3.593 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9950965 FOJWWOFVXZSMHA-UHFFFAOYSA-N 488.613 3.957 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 9951505 ZIAMITRCFWUPNP-QFIPXVFZSA-N 479.606 3.772 0 40 JHAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)C1=O 9963397 HGSUZTPNDHKHMX-QFIPXVFZSA-N 497.445 3.666 0 40 JHAB O=C(O)/C(=C\c1ccccc1OCc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)s1 10032535 WECBOQADUUQKQV-SILNSSARSA-N 485.583 3.973 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1 10119315 JGRREKPABZFJPC-UHFFFAOYSA-N 455.001 3.656 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2C)cc1 10187030 GJCBVVUXDOUHNM-INIZCTEOSA-N 463.606 3.980 0 40 JHAB COc1cc(OC)c(-n2nnc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2C)cc1Cl 10273832 WZMJMNGQKYEJOV-UHFFFAOYSA-N 457.874 3.981 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCCCC1 10278392 WPNOLGBUDKYKAR-UHFFFAOYSA-N 450.004 3.528 0 40 JHAB COc1ccc(Cl)cc1CN(C)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10898192 GNMVFFFPRDEEPK-UHFFFAOYSA-N 482.894 3.680 0 40 JHAB COCCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nc2sc3c(c2c1=O)CCC3 11136825 PIEGZGOUQPIGPE-CQSZACIVSA-N 455.605 3.663 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)c(C(=O)OCC)c1C 11913940 AENKGLINANSVIS-UHFFFAOYSA-N 489.937 3.862 0 40 JHAB CC(C)c1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)nn1[C@H]1CCS(=O)(=O)C1 11997198 NCKNXNMGXRFUBJ-KRWDZBQOSA-N 472.636 3.996 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)n(C)c12 12140104 DWMNYKXVJOLTNY-WCWDXBQESA-N 473.620 3.943 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)c1 12274577 BGBKSIIKUOHBBI-UHFFFAOYSA-N 458.264 3.951 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12407052 ZHZGJBDTYMERGR-HXUWFJFHSA-N 491.979 3.947 0 40 JHAB O=C(CNc1ccccc1Br)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12537301 QCECKQAYDMWXRL-UHFFFAOYSA-N 452.374 3.674 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12554536 RHSIAOQDSKNCGN-UHFFFAOYSA-N 488.613 3.651 0 40 JHAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 12556155 FUIZEVSCEAFUQT-UHFFFAOYSA-N 457.987 3.927 0 40 JHAB O=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccccc1Br 12561129 HYAMVTNNATXAEU-UHFFFAOYSA-N 488.363 3.618 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c3c4c(sc3n1)CCCC4)CC2 12602240 VIJQHMCQXPXVKL-UHFFFAOYSA-N 470.620 3.847 0 40 JHAB CCn1c(CCC(=O)N(C)Cc2ccccc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 12627998 PGMOWDUXPKPLHN-UHFFFAOYSA-N 463.003 3.551 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 13005324 QYUUSLPGYPXHMV-QGZVFWFLSA-N 459.312 3.909 0 40 JHAB Cc1c(NC(=O)c2ccc(S(C)(=O)=O)cc2)cccc1C(=O)N1CCc2sccc2C1 13014616 VXGJTVUBOKHCBZ-UHFFFAOYSA-N 454.573 3.911 0 40 JHAB Cc1ccc2cc(CN(CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1C 13499150 QJNHFNUFUDTYBV-RUZDIDTESA-N 474.609 3.761 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)C2=O)c1 14184254 CXLDCJJEICOTJW-WIOPSUGQSA-N 463.559 3.738 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(C)c3nc4ccccc4nc32)cc1 14901013 DAVGHYLVDQQLIE-UHFFFAOYSA-N 487.585 3.942 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959929 WUDQOZHPNAPWJM-HNFJUSDZSA-N 499.998 3.854 0 40 JHAB biogenic COc1ccc(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(OC)c1 16046561 YNFCBCYDLYXCLJ-UHFFFAOYSA-N 461.470 3.659 0 40 JHAB COc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n1 16662785 GNGIUJUIDCPYKG-UHFFFAOYSA-N 484.516 3.840 0 40 JHAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2Cl)c1 17026694 TXQUGRGIUZIPGY-UHFFFAOYSA-N 453.955 3.797 0 40 JHAB O=C(Nc1ccc(F)cc1F)c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2 17192474 PXNULXHABYYWMJ-KRWDZBQOSA-N 450.445 3.848 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N(C)Cc1cccc(F)c1 17948057 XOPPLWILZUUYJV-INIZCTEOSA-N 473.549 3.521 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1c(C)nc2nc(SC)nn2c1C 18081681 ALKMZGAQCSWVMF-UHFFFAOYSA-N 469.489 3.688 0 40 JHAB CC[C@H](c1nnnn1C1CCCCC1)N(CCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O 19500605 ZKSCNZFAOQWATQ-RUZDIDTESA-N 493.656 3.614 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1Br 19828982 RAPFPSWKFGUOIQ-UHFFFAOYSA-N 468.110 3.863 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2SC)cc1OC 20005664 NWTKSLHXSCJXMY-HXUWFJFHSA-N 486.615 3.954 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(SC)cc2)CC1 20018722 PQDFQOLXWOMGQR-OAHLLOKOSA-N 466.600 3.834 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20236548 NNWRNQHNWBVIPZ-UHFFFAOYSA-N 459.955 3.564 0 40 JHAB O=C1C[C@H](/C=C/c2ccccc2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 20622802 KYUWBRSMEJRCPI-IRUYWQDXSA-N 468.557 3.986 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1CC(C)C 21621559 AEECSDARFPSZON-HNNXBMFYSA-N 468.023 3.860 0 40 JHAB COC(=O)c1sccc1NC(=O)CSc1nccnc1N1CCN(c2cccc(C)c2C)CC1 21657111 MJYAZVLCCDIFSM-UHFFFAOYSA-N 497.646 3.999 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)c1C 21735943 XTDBVWWPQWNUQX-DEOSSOPVSA-N 474.941 3.725 0 40 JHAB COc1cc(C(=O)NCc2ccc(F)cc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254753 CBRNWFSYDHMRLW-UHFFFAOYSA-N 490.528 3.878 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22352169 UZGZXSCYYDLAKP-UHFFFAOYSA-N 456.539 3.650 0 40 JHAB C[C@H]1CCN(C(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c2ccccc2S1 22357251 GZPGEDPPMHTZPV-SFHVURJKSA-N 473.042 3.814 0 40 JHAB O=S(=O)(c1ccc(N2CCCC2)c(NCc2c(F)cccc2Cl)c1)N1CCOCC1 22420977 IQNNIHCBMKGTKE-UHFFFAOYSA-N 453.967 3.712 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2CCN(Cc3ccco3)CC2)c2c[nH]c3ccccc23)cc1 22931269 FZCFCRNOOIQPDJ-VWLOTQADSA-N 472.589 3.835 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C[C@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 22933279 UPVRHUPHPKPAFM-DEOSSOPVSA-N 475.589 3.783 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)nc1 23956662 VAJDWGPWVXAKJB-UHFFFAOYSA-N 478.618 3.554 0 40 JHAB O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23967785 UUTKZQSJYWNSJB-QGZVFWFLSA-N 469.994 3.500 0 40 JHAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24302956 LZPWHTPVZUZRBU-UHFFFAOYSA-N 452.942 3.602 0 40 JHAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCNC1=O 25733477 KHSKKCBVAQNNRU-LLVKDONJSA-N 463.346 3.725 0 40 JHAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 26089947 PVEVPGJFCPEYMI-UHFFFAOYSA-N 451.529 3.584 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 28209940 OSGOEOUSNYFAJL-MRXNPFEDSA-N 457.335 3.629 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nn1-c1ccc(Cl)cc1 32740780 AQRWWOCOGFRWEM-LJQANCHMSA-N 451.910 3.943 0 40 JHAB Cc1cc2nc(CSc3nnc(NC(=O)c4ccccc4Br)s3)cc(=O)n2o1 35429440 NYKWXZIHZPVJHJ-UHFFFAOYSA-N 478.353 3.755 0 40 JHAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(C/C=C/c3ccccc3)CC1)cn2CCC(=O)O 36369824 IKFYRUCZQPCYNP-OZJHFHSKSA-N 477.561 3.581 0 40 JHAB biogenic C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)n2Cc2ccco2)C1 36433554 CRSYPZKMGLASBU-FGTMMUONSA-N 494.621 3.868 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)Oc2ccccc21 38755718 MRQOHPBDBFCFLN-ZEQRLZLVSA-N 450.560 3.818 0 40 JHAB CCOc1ccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2OC)cc1 41089536 IZLLOTJUDARQEV-UHFFFAOYSA-N 477.473 3.613 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cnn1-c1ccccc1 62734756 SVEMZNOVWBZRNO-UHFFFAOYSA-N 483.359 3.912 0 40 JHAB CN(C(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)c1cccc(Cl)c1 67219312 PQBHIQSXYASKNP-UHFFFAOYSA-N 478.871 3.669 0 40 JHAB CCn1cc(C(=O)NCCC2=CCCCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338491 SGZPBWIRJPZWQM-UHFFFAOYSA-N 499.681 3.651 0 40 JHAB CC(C)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCN(CCc2ccncc2)CC1 95471329 DZLDQINXDKSRDL-MUUNZHRXSA-N 484.644 3.741 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)c4ccccc4F)CC3)C2=O)cc1 100749975 FMQAEKCNCRZFGE-DEOSSOPVSA-N 481.568 3.875 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n(C)c12 100843427 HZCIJVWICMIGJW-YWODRAIWSA-N 473.620 3.656 0 40 JHAB CN(c1cccc(C(=O)NCC2(c3ccccc3)CCOCC2)c1)S(=O)(=O)c1ccccc1 222787741 NRNXXXNRQQFHCA-UHFFFAOYSA-N 464.587 3.990 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223005654 HHHMIZJBJLRQPG-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 223191372 LBUWYCLIYHTJQL-UHFFFAOYSA-N 487.622 3.896 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCOc1ccc(Cl)cc1 223899529 HNVFYTGZHQPXLS-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224700155 YIWRGTLHOYWJRS-UHFFFAOYSA-N 468.575 3.860 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 224704176 KBGRHPGXEZAWSO-HNNXBMFYSA-N 451.336 3.909 0 40 JHAB Cc1cccc(CSc2nnc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)s2)c1 225092615 SVSZGWISBAVSQU-UHFFFAOYSA-N 474.589 3.593 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)s1 225126098 LRHPYIWHLKLOLG-UHFFFAOYSA-N 492.026 3.572 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225532207 BSHNMAFMAMEZIP-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB Cc1ccccc1CSCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532298 CCQPTMOBYYKFQC-GOSISDBHSA-N 450.601 3.584 0 40 JHAB Cc1ccccc1OC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801528 AXEIKASHGPRQPI-MSOLQXFVSA-N 450.988 3.633 0 40 JHAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408556607 DRLPFRUDQJDHDF-UHFFFAOYSA-N 474.501 3.816 0 40 JHAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408557923 PKJPVMWQIMUNJY-UHFFFAOYSA-N 452.532 3.773 0 40 JHAB COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1 408574991 DUYNCAFMLOCFGH-OAQYLSRUSA-N 487.556 3.690 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1C 408613379 WRTQKDXUOGTCJM-LJQANCHMSA-N 457.596 3.723 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(C)(=O)=O 408629836 IUPQTSPWCJILCK-UHFFFAOYSA-N 451.976 3.581 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408643267 QXSSRBDKMIIHBG-GNRVTEMESA-N 460.530 3.881 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@@H]12 408657602 HDTDIGPUGJDSBX-LDQIIQMXSA-N 464.905 3.837 0 40 JHAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)no1 408662567 FLNJAQNRVQDUHY-UHFFFAOYSA-N 457.870 4.329 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3C2=O)no1 408667322 SOIIRMSASKAZOW-UHFFFAOYSA-N 474.256 3.886 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)c3ccc(I)cc3)o2)cc1OC 408714970 ZSOTVLFNWJJMQJ-UHFFFAOYSA-N 479.274 3.631 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 409039070 QHODPQZLDJBOLS-NLZIUFDSSA-N 476.598 3.894 0 40 JHAB O=C(Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21)NCc1ccco1 409126290 OJVNFKHFQPGLJB-SOFYXZRVSA-N 460.309 3.637 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 409162340 DAHFXTYEKFXTJK-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2cc3cc(OC)ccc3oc2=O)c(C(=O)OCC)c1C 712901 MSBIFFAKRBARPM-UHFFFAOYSA-N 459.476 3.777 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O 981047 JYFQYJNQRDXTLB-XSHGTHSTSA-N 462.307 3.533 0 40 JHAB O[C@@H]1c2cc(Br)cc(Br)c2OCC1(CN1CCCC1)CN1CCCC1 1102035 BJBPAZVHXHHEHX-GOSISDBHSA-N 474.237 3.815 0 40 JHAB in-vitro CC(C)(C)c1ccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccccc5)c4[nH]3)C2)cc1 1334991 RNNGAPGNMXALAZ-FQEVSTJZSA-N 470.577 3.880 0 40 JHAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1ccc(N2CCOCC2)cc1 2640290 GPYCBHNRXJMYNC-HNNXBMFYSA-N 484.647 3.830 0 40 JHAB Cc1ccc(C)c(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1 2975265 COLKKSSIWGXVIR-UHFFFAOYSA-N 480.590 3.534 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c2c(nc3ccc(C)cc13)CCCC2 3360372 KOYHMYVEHFXKTA-UHFFFAOYSA-N 468.531 3.996 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCC)c3)cc2)CC1 4109519 ABCBFKSKDAWUNL-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 8721139 JBBJXTOVMAQGRN-UHFFFAOYSA-N 499.662 3.584 0 40 JHAB O=C(Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)NCc1ccc2c(c1)OCO2 8851889 IJKSMKTULJTKCK-UHFFFAOYSA-N 459.524 3.601 0 40 JHAB Cn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc(Br)n2Cc1ccccc1Cl 9110392 CRBNTGTYAXCDKO-UHFFFAOYSA-N 487.785 3.994 0 40 JHAB CCOc1ccc(N(C(=O)c2ccccc2OC)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 9206763 JSQZIGZRERZIOZ-UHFFFAOYSA-N 482.514 3.575 0 40 JHAB COc1ccc(-c2nnc3n(-c4cc(OC)c(OC)c(OC)c4)c(=O)c4ccccc4n23)cc1 9264105 MPJVKBWZVSBCSR-UHFFFAOYSA-N 458.474 3.735 0 40 JHAB COc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccc(C)cc1 9382126 QGZCKTHKTJVTHC-HSZRJFAPSA-N 499.614 3.915 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1 9427424 ZDHVUPVUFSMWMV-UHFFFAOYSA-N 498.026 3.794 0 40 JHAB O=C(OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1)c1n[nH]c(=O)c2ccccc12 9467397 SMUWPHQILGGKNL-IBGZPJMESA-N 482.452 3.797 0 40 JHAB C[C@@H](Nc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9491268 FSHBBAPIMSDCGU-LJQANCHMSA-N 465.575 3.814 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9516194 CFBULFINUOJCGV-UHFFFAOYSA-N 469.563 3.836 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 9580651 DDPDUCKFNYDZFL-BUWJWBKWSA-N 460.574 3.656 0 40 JHAB O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1)c1ccccc1 9586732 FUHHLVXGBAMZSC-UHFFFAOYSA-N 467.499 3.688 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)C1 9607080 KDUPSJMGWRDGGV-PGRDOPGGSA-N 470.591 3.856 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 9699524 NVAGHISLQQSDHG-QHCPKHFHSA-N 468.531 3.607 0 40 JHAB O=C(CSc1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2o1)NC[C@@H]1CCCO1 9780431 UWMYJUZMZDKCIX-ZDUSSCGKSA-N 481.983 3.669 0 40 JHAB O=C(c1ccccc1)c1ccc(OCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1 9796473 SJKASGHFNCFRGR-QHCPKHFHSA-N 497.551 3.741 0 40 JHAB NC(=O)Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCC4)s1 9960004 WJTFFXTYQMZXRN-UHFFFAOYSA-N 485.612 3.652 0 40 JHAB O=S(=O)(Nc1ccc(SCc2cccnc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9968759 XOBKPCFHUNNTDO-UHFFFAOYSA-N 489.644 3.959 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CSc2ccc(Br)cc2)c1 9988061 UJFXFBVDCXOMOR-UHFFFAOYSA-N 492.800 3.780 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 10323821 TYAAOEIHANUOGO-UHFFFAOYSA-N 474.598 3.716 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCCO4)ccc2C)cc1 12552169 FXFRCPXSWUELPD-UHFFFAOYSA-N 452.532 3.805 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)N1CCOCC1 12629780 KDXUQOOZEXOVGF-WJDWOHSUSA-N 464.952 3.979 0 40 JHAB C[C@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(-c2ccccc2)cc1 12683351 SJAOWXVYCVZKOS-SFHVURJKSA-N 466.559 3.671 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)C[C@@H](C)O1 12685963 RKXLUSJVQLDHAI-HDICACEKSA-N 480.590 3.800 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12806653 BUSPZZBIRHCLQR-UHFFFAOYSA-N 499.416 3.824 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)c1nn(C)c(=O)c2ccccc12 12907087 PSDMQBDLYXOYKQ-UHFFFAOYSA-N 482.338 3.797 0 40 JHAB Cc1ccc(C)c(OCCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 12986055 HDCVIIHJPPUBFP-UHFFFAOYSA-N 463.500 3.874 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc12 13148721 MXYPHFRYJAGFMH-UHFFFAOYSA-N 498.561 3.979 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494809 SKTYHPYNOLCWNK-DEOSSOPVSA-N 488.592 3.848 0 40 JHAB Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 13614851 MXUOSUMPVMRHGA-LEABRGHYSA-N 465.505 3.613 0 40 JHAB COc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1 13721850 MLWCRBQUKIDQEW-QZTJIDSGSA-N 467.410 3.733 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1OC 13942533 IQEARDHOAPTIKB-MRXNPFEDSA-N 452.536 3.945 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Cl 14153587 HLHLYMBCDOAGAP-UHFFFAOYSA-N 452.941 3.950 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 15501637 OQKJRFPQMLTSAG-UHFFFAOYSA-N 480.970 3.570 0 40 JHAB CC(C)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4F)CC3)N2C1=O 15783452 UBDIMFPOFBOMOY-NRFANRHFSA-N 493.608 3.912 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCc3ccccc3)Cc3c([nH]c4ccccc34)[C@@H]21 15968133 ZCRQBSQAXIRJML-PXDATVDWSA-N 467.525 3.971 0 40 JHAB biogenic Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 15972852 LLJXKGUBFDFFLN-APSVEGKFSA-N 494.526 3.783 0 40 JHAB O=C1[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 17750006 BEIMPRFIOSBXAZ-FMKPAKJESA-N 473.373 3.995 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccc(OC)cc3)N(C)C)cc2)cc1 17913425 WIFVUDLLHUSSCS-RUZDIDTESA-N 497.617 3.927 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 19934165 MSTGBDDLGFTHQA-UHFFFAOYSA-N 464.893 3.840 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1OC 20047147 ZMKPBOVNHMYKCJ-UHFFFAOYSA-N 472.538 3.697 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2ccc(F)cc2)cc1 20488860 XQLSZXLNKNFPQR-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB CN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(Br)cc3)ncc2S1(=O)=O 20582661 VIAPXLPHIWCMAH-UHFFFAOYSA-N 491.392 3.775 0 40 JHAB COc1cc(C(=O)Nc2ccc(OC(=O)c3ccc(Cn4cncn4)cc3)cc2)cc(OC)c1OC 21893674 ZJIGYEUWPSLZDS-UHFFFAOYSA-N 488.500 3.824 0 40 JHAB COc1cccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)c1 22253504 PMNGBOBPRIXKJT-UHFFFAOYSA-N 470.547 3.931 0 40 JHAB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1OCC 22459162 ZNWYRGRQRRGLMX-UHFFFAOYSA-N 460.474 3.762 0 40 JHAB O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1 22568926 LKRKTGOMUIGARZ-OAQYLSRUSA-N 461.449 3.627 0 40 JHAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1C 24613657 NKASSERCEMKVFJ-UHFFFAOYSA-N 482.961 3.755 0 40 JHAB O=C(CN1CCC2(CC1)OCCO2)Nc1cc(-c2ccc3c(c2)CCC3)nn1-c1ccccc1 24829852 YQJQYOXCXVHCCG-UHFFFAOYSA-N 458.562 3.805 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](Sc1nccn1C1CC1)c1ccccc1 32883997 GDOZDYSUWHCGIS-JOCHJYFZSA-N 498.630 3.711 0 40 JHAB CC(C)N(C)C(=O)C1CCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1 32921924 USUOKDRHUSYNKK-UHFFFAOYSA-N 455.624 3.971 0 40 JHAB CCOc1ccc([C@H](CNS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c2c[nH]c3ccccc23)cc1OC 34887462 NZBYIOOGXYQEIO-OPYAIIAOSA-N 487.622 3.651 0 40 JHAB O=C1N[C@@H]2CS[C@H](CCCCC(=O)OCc3ccc(C(=O)Nc4ccccc4)cc3)[C@@H]2N1 37477430 FEZACHQFTVYVRQ-KCZVDYSFSA-N 453.564 3.708 0 40 JHAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1cccc(Cl)c1 38201655 UDZXPXCVUHHVJX-HNNXBMFYSA-N 463.719 3.866 0 40 JHAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1ccc(Cl)cc1 38207057 BVGOZEVWZGOOKD-OAHLLOKOSA-N 463.719 3.866 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589594 LOUPXSSNANCQBR-HSZRJFAPSA-N 478.597 3.557 0 40 JHAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)CC1 58157833 RNEYAZKZZXXBLU-CQSZACIVSA-N 475.952 3.835 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(C)cc3)Oc3cc(C)ccc32)cc1 64986399 YNELOYLEFRMJPP-XMMPIXPASA-N 466.559 3.585 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1 67219538 AMRGKDRQYCEGBW-UHFFFAOYSA-N 477.498 3.700 0 40 JHAB Cn1nc(-c2ccccc2NC(=O)[C@@H]2CCCN(c3ccc(-c4cccs4)nn3)C2)ccc1=O 96025152 DCRXCYJCNXNPRC-QGZVFWFLSA-N 472.574 3.821 0 40 JHAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc1)n2C 100821037 QGYIHMXBOAGJOT-RTDLDRDPSA-N 459.593 3.553 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1 103553405 WDSUIOCATODWGF-FGZHOGPDSA-N 464.518 3.556 0 40 JHAB C[C@H](C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222719982 PNXCCYYGWRYOAY-CQSZACIVSA-N 492.548 3.783 0 40 JHAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 222826847 FXWMMAZYQKYZTN-UHFFFAOYSA-N 454.951 3.737 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(-n2ccnc2)cc1)S(C)(=O)=O 223256342 BANIZUPSFNJIDJ-UHFFFAOYSA-N 460.987 3.697 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2nccs2)c1C 223714114 ZUPGUSFDPXUKNO-UXHICEINSA-N 455.609 3.871 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224304465 OYNGTVGUJAHJFA-JOCHJYFZSA-N 494.057 3.684 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224566895 FBQCLUVPHMHAFC-XMMPIXPASA-N 487.666 3.649 0 40 JHAB Cc1ccccc1OCCNC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224714496 OQJIKXVIWWYSAE-UHFFFAOYSA-N 458.502 3.755 0 40 JHAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225424367 WSFCCQPFOVGDMF-NSHDSACASA-N 482.971 3.501 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1NS(C)(=O)=O 225472549 KAWLTWFMZFFZGA-SFTDATJTSA-N 471.608 3.584 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(OC)c(OC)c1 225826040 BEHWRLKASJCWMN-INIZCTEOSA-N 476.580 3.546 0 40 JHAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 257230083 GATJILQCRLZEBB-JOCHJYFZSA-N 452.942 3.650 0 40 JHAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)C2CCOCC2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257230436 GCHNTMITWDHNRS-LWSSLDFYSA-N 492.538 3.629 0 40 JHAB CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)C1 257252143 JTSADPSPOKCPMN-VXKWHMMOSA-N 471.605 3.921 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccc(C)c(Cl)c1)S(C)(=O)=O 260892548 ZPPBNOJGVNJLMT-CQSZACIVSA-N 475.394 3.660 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 408549449 SZYYFABYCQXEIC-CXUHLZMHSA-N 479.714 3.747 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)c1 408551896 JMZXFHBZAQEFRK-HNNXBMFYSA-N 487.405 3.728 0 40 JHAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1 408601035 DTSAQPIMFFKWGE-CYBMUJFWSA-N 473.364 3.929 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408606303 IFPUYKACEJJYIW-UHFFFAOYSA-N 497.573 3.805 0 40 JHAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408623245 RWAWWOLRIQWJIF-UHFFFAOYSA-N 481.405 3.587 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@@H]1c1ccccc1 408730788 HULATMJOTZUHSG-DLBLZJNESA-N 470.550 3.766 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1cccs1 408769916 QMCGGEZPAUHRML-XGHXRCDJSA-N 474.991 3.522 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 409141214 HUEBMQWAUDQXSZ-HNNXBMFYSA-N 451.976 3.581 0 40 JHAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)c1 409172038 BBPPFCSTBRFKAS-UHFFFAOYSA-N 497.621 3.682 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1O 409243592 TVTSLUIRLQHWPF-CXUHLZMHSA-N 478.286 3.797 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1C 409339582 WNBAOAGXVWGYOB-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c1 1268538 NMAOBOZTLWZZAL-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1F 1802862 ORMATBPBZCTPKB-OLROSQPISA-N 474.916 3.730 0 40 JHAB CCOc1ccc2nc(N[C@](NC(=O)c3ccccc3)(C(=O)OC)C(F)(F)F)sc2c1 2050330 ADHSSCUQKRZRIH-LJQANCHMSA-N 453.442 3.969 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 2076012 PXDINKREOZIIAX-CVGPFBNFSA-N 494.638 3.837 0 40 JHAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(S[C@H](C)C(=O)N5CCOCC5)nnc4c23)CO1 2445874 AGCUMSWCEQBUOK-XUSGNXJCSA-N 493.680 3.642 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc3c2=O)cc1 2693217 SCUQAQBFLWVAHF-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3cc(Cl)ccc3OC)ccc12 2712315 KVMFDLVKENBEIJ-AWEZNQCLSA-N 458.898 3.633 0 40 JHAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NCCN1C(=O)CSC1=O 3353585 WYCXMYPELCEYFZ-UHFFFAOYSA-N 453.545 3.912 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 3476605 INWSLUAAVLDOKT-UHFFFAOYSA-N 491.591 3.533 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 3485822 JCMQUVKJOHLYKY-UHFFFAOYSA-N 457.987 3.887 0 40 JHAB Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1C 3524077 BKZKCSNVIQRAAW-UHFFFAOYSA-N 457.596 3.567 0 40 JHAB CCn1c(SCC(=O)c2ccc(Cl)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 3544426 VVYRNCZULBLJJD-UHFFFAOYSA-N 486.040 3.767 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)C[C@H]3CCCO3)c(=O)[nH]c2c1 8586275 RRWJOKCYJCIWBO-OAQYLSRUSA-N 450.587 3.818 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 8705850 BTCPOXPPOKXNLC-NRFANRHFSA-N 457.527 3.786 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3ccc(F)cc3)nnc12 8726072 LIUZTRJOVNRDOX-UHFFFAOYSA-N 453.543 3.734 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8772324 SNWRZSGATHICEP-UHFFFAOYSA-N 452.580 3.845 0 40 JHAB O=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 8878478 CPZIGJIWIUOSKA-UHFFFAOYSA-N 473.963 3.779 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nn(-c3ccc(OCC)cc3)ccc2=O)sc(C(C)=O)c1C 8917585 SMLVPINLKSQMNR-UHFFFAOYSA-N 469.519 3.633 0 40 JHAB COc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1OCC(=O)N1CCOCC1 8924242 VNVQGKQMJKTMPC-UHFFFAOYSA-N 476.529 3.764 0 40 JHAB CCCNC(=O)[C@@H]1CN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc2O1 8987114 DCXLZAAJBFOLTP-QHCPKHFHSA-N 467.529 3.868 0 40 JHAB COc1ccc(NC(=O)CCCOc2ccc(Br)cc2)cc1S(=O)(=O)N(C)C 9052794 LRIGECCZQYPHCB-UHFFFAOYSA-N 471.373 3.506 0 40 JHAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2cc(C)n(CC(F)(F)F)c2C)C1=O 9125524 KTLREFSKGZQCOJ-NRFANRHFSA-N 451.445 3.716 0 40 JHAB CCC(=O)Nc1ccc(C(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1 9166254 FMBIGXADKQWGNE-UHFFFAOYSA-N 477.467 3.992 0 40 JHAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 9234526 DWFSUDKTLGRXEG-HNNXBMFYSA-N 482.334 3.964 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(Br)o2)cc1S(=O)(=O)N1CCCCC1 9245712 PCTNPVHIXHIWHP-UHFFFAOYSA-N 457.346 3.868 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3ccco3)C2)cc1 9260297 SGSNODIYEMETIF-IBGZPJMESA-N 479.967 3.845 0 40 JHAB O=C(CSc1cn(CCNC(=O)c2ccc(F)cc2)c2ccccc12)NC[C@H]1CCCO1 9394586 XVTYOLAIJMCADJ-LJQANCHMSA-N 455.555 3.598 0 40 JHAB C[C@H](c1nnc(S[C@H](C(=O)NC(N)=O)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9396528 JTQWCFAOQKYCAQ-UZLBHIALSA-N 482.585 3.982 0 40 JHAB C[C@@H](NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)c1cccs1 9494113 DOGSKBLTOBGTQW-OAHLLOKOSA-N 453.951 3.804 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCC[C@H]1c1nc2ccccc2s1 9638731 LWYPPWFZUWBFJF-SFHVURJKSA-N 491.660 3.675 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCN(C(=O)OCC)C2 9639182 HRJYCDMZJIKWOE-UHFFFAOYSA-N 492.550 3.718 0 40 JHAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9730124 UUIRALNZWWDQMH-INIZCTEOSA-N 498.634 3.579 0 40 JHAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)o1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9782784 WXXKTPCFZMQNSU-FZKQIMNGSA-N 466.519 3.827 0 40 JHAB CC[C@H](C)N(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 9949105 KQGUISXJXLYBQO-PXNSSMCTSA-N 483.586 3.961 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 10109498 VWUJFMPLJGKZAV-WXTAPIANSA-N 492.601 3.564 0 40 JHAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)NCCc1cccs1 10213558 KWARWWPEWRWUTQ-UHFFFAOYSA-N 465.622 3.515 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc(C)c1C 10753943 MFFOMJFSCZSWLT-CQSZACIVSA-N 456.611 3.643 0 40 JHAB C[C@H](OC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)C(=O)N(c1nccs1)C1CCCCC1 10765393 JBSLJCWHGVTLCF-SJORKVTESA-N 471.579 3.945 0 40 JHAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(NC(=O)C(C)C)cc1 10936109 SJQHPLRHQGVPKS-LJQANCHMSA-N 456.568 3.517 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)CN2CCCCCC2=O)sc(C)c1-c1ccccc1 11383755 MZTRWYNNZFAANZ-UHFFFAOYSA-N 472.563 3.785 0 40 JHAB COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1Cl 11601751 OHUNNMXQVXSKLY-UHFFFAOYSA-N 478.998 3.885 0 40 JHAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)n2)cc1 11916569 OBJBMXCOLNYNMM-SFHVURJKSA-N 492.601 3.506 0 40 JHAB O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12508108 ZIOKHCALEFAHPA-UHFFFAOYSA-N 453.549 3.701 0 40 JHAB CCN(CC)c1ccc(-c2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)n2C)cc1 12515174 CYXBIPLWWKFRSN-FQEVSTJZSA-N 465.689 3.567 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 12603707 MFICLFGASKHXRX-UHFFFAOYSA-N 476.558 3.812 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](CCSC)NC(=O)c2ccc(Cl)cc2)c1C 12633431 VGPMTNUSEPODDM-FQEVSTJZSA-N 481.014 3.682 0 40 JHAB O=C([C@H]1CN(C(=O)c2ccc(COc3ccccc3)cc2)c2ccccc2O1)N1CCOCC1 12684414 MRYDJLFDUCBSLL-RUZDIDTESA-N 458.514 3.532 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2cc(C)sc2C)NC(=O)N[C@H]1c1ccc(C)o1 12735817 OQOCBVYFUOLEDC-NRFANRHFSA-N 474.535 3.644 0 40 JHAB COc1ccc(CC(=O)Nc2ccccc2Oc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 12758437 LSNHJRVYDHDLII-UHFFFAOYSA-N 496.585 3.998 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccc(OC(F)(F)F)cc1 12821672 ILSBBNJGNVOXSS-UHFFFAOYSA-N 451.470 3.942 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 12873836 NCNACOYQLLWTDZ-HNNXBMFYSA-N 481.412 3.930 0 40 JHAB CCCc1noc([C@@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)n1 12911500 XUQDZMWJUKDGNZ-CYBMUJFWSA-N 451.574 3.956 0 40 JHAB COc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1OC 12911805 GPFMHZXBVODSSX-UHFFFAOYSA-N 458.580 3.540 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2C1=O 12974713 NAPRPCSNCHNUAV-UHFFFAOYSA-N 457.458 3.973 0 40 JHAB O=C(COc1ccc(-n2cnnn2)cc1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 13018531 URJGXIFTZNVFED-QPJJXVBHSA-N 469.501 3.559 0 40 JHAB COC(=O)c1sc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)nc1C 13028083 FVXAJAJVCVWUSM-UHFFFAOYSA-N 488.620 3.809 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2cc1C(C)C 13039965 CQOCONAXARORMK-VWLOTQADSA-N 462.546 3.709 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2coc3cc(OC)ccc23)sc2c1CCC2 13069178 SXZMXXYHSGQCII-UHFFFAOYSA-N 457.504 3.893 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 13074571 PWIKVWUICIDXFD-KNQAVFIVSA-N 495.601 3.510 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13498982 LFSUICFPTBKUIZ-HSZRJFAPSA-N 452.603 3.920 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1 13501287 COXWEFJYCJWCJO-UHFFFAOYSA-N 462.525 3.906 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508804 QMJPFEKLGYPDPM-AREMUKBSSA-N 471.561 3.585 0 40 JHAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1C(=O)N1CCCC1 13646448 ZZALQRBHBXCNQU-UHFFFAOYSA-N 460.596 3.630 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCc2ccc(C)cc2)c1OC 14242727 CUSMBSLGTRQYRL-UHFFFAOYSA-N 458.511 3.882 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 14412938 HVENKTKRMPALLC-UHFFFAOYSA-N 495.601 3.514 0 40 JHAB CCOC(=O)Cn1c(-c2ccccc2)c(-c2cc(C)sc2C)c2c(=O)n(C)c(=O)n(C)c21 15085535 POWCGHDFGAQADH-UHFFFAOYSA-N 451.548 3.614 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 15610934 FYWJZSAOWNSQAN-NRFANRHFSA-N 463.987 3.523 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)nc2s1 15771829 MDFJWOCGXDGEDG-UHFFFAOYSA-N 498.586 3.507 0 40 JHAB CC(C)(COC[C@@H](CNC(=O)c1cccnc1)OC(=O)c1cccnc1)Oc1ccc(Cl)cc1 16323346 SHOJXUXKBXGJSZ-JOCHJYFZSA-N 483.952 3.960 0 40 JHAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc(OC)c1OC 16753575 FFTAPXOXWYSNMJ-QFIPXVFZSA-N 458.470 3.959 0 40 JHAB COc1cc(OC)c(OC)cc1CNC(=O)CSc1nnc(-c2cccs2)n1C1CC1 19424204 DHGJCIORSREBRO-UHFFFAOYSA-N 460.581 3.776 0 40 JHAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c12 19822763 UOEVCMADYGABDZ-OAQYLSRUSA-N 478.662 3.997 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 19932182 ZUEOAYMZLKCZLC-UHFFFAOYSA-N 460.559 3.936 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccccc2)cc1 20048047 QTANNCVZCCAXGH-UHFFFAOYSA-N 490.585 3.783 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 20048337 LUWCYNQIGKFAOE-JOCHJYFZSA-N 460.596 3.542 0 40 JHAB CCc1cccc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)c1 20235608 RFRQQAJGLULRPC-HXUWFJFHSA-N 452.561 3.912 0 40 JHAB CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1 20463306 OOITXJPUGQDJSK-GOTSBHOMSA-N 496.627 3.657 0 40 JHAB biogenic,in-vitro Cc1ccc(Cl)cc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(C)S2(=O)=O 20582696 ILRPPVDALCKUKO-UHFFFAOYSA-N 460.968 3.975 0 40 JHAB CCN(C(=O)COC(=O)c1cccc(C(=O)OCC(=O)N(CC)c2ccccc2)n1)c1ccccc1 22623523 AFNAUAWYAPFMIM-UHFFFAOYSA-N 489.528 3.501 0 40 JHAB O=C(CN1CCN(Cn2sc3ccccc3c2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22800088 ZGWBTKHFZDNSAJ-UHFFFAOYSA-N 484.931 3.949 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610227 DAQWGJJVGUEDSK-UHFFFAOYSA-N 475.586 3.535 0 40 JHAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612888 RQLUXSFXUSBKCY-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1 26780664 ZPVOTLIISHRONN-FQEVSTJZSA-N 483.834 3.989 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(C(N)=O)c3)cc2)ccc1F 29338763 UCDNWYIPWWYQNN-UHFFFAOYSA-N 461.902 3.940 0 40 JHAB COC(=O)c1ccc(N(Cc2cc(C)c(C(=O)OC)o2)S(=O)(=O)c2ccc(C)cc2)cc1 31609213 FXVZTDFHNOHLBF-UHFFFAOYSA-N 457.504 3.865 0 40 JHAB Cc1nc2c(C(=O)N3CCC[C@@H](C)C3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616435 QJGALCKFJRRNAY-APWZRJJASA-N 452.580 3.638 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 32797208 IKEVITGHPLAPPN-CQSZACIVSA-N 486.922 3.598 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCCCCC3)CC2)nc1 32806425 GHRDEOSXMXLVNC-UHFFFAOYSA-N 470.639 3.916 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3oc(C)cc3n2)cc1 35448032 YUPIMODVLWKAFS-UHFFFAOYSA-N 469.881 3.854 0 40 JHAB COc1ccc([C@@H]2Nc3nnc(C(F)(F)F)n3[C@](C)(O)[C@H]2C(=O)Nc2ccc(F)cc2)cc1 35529768 GIXJDHHHAQYDMV-GQIGUUNPSA-N 465.407 3.531 0 40 JHAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)NCC1(c2ccccc2)CCC1 40049411 NGDBTXFWQFOEHI-UHFFFAOYSA-N 462.619 3.792 0 40 JHAB COc1ccccc1CNC(=O)CSc1nnc2c3cc(-c4ccc(C)cc4)nn3ccn12 45971351 QUWLCQDNHUVOHL-UHFFFAOYSA-N 458.547 3.770 0 40 JHAB CCNC(=O)Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 48272735 XNNXZONDZWEOQO-UHFFFAOYSA-N 461.484 3.875 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3c(C)cccc3C)Oc3ccccc32)cc1 64986237 DTMQYHANOAERES-JOCHJYFZSA-N 452.532 3.907 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)NCc1ccccc1Cl 67255326 AOZVZHJSADWKNV-UHFFFAOYSA-N 474.373 3.807 0 40 JHAB CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)c2)n1 71768240 VDEIWYWDCLNMJB-UHFFFAOYSA-N 475.528 3.716 0 40 JHAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 95392681 UUDXWLAADMPLRJ-UHFFFAOYSA-N 470.573 3.763 0 40 JHAB COc1cccc(OC)c1C(=O)Nc1cccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1 96116519 XKYVEHVTQFLYSE-PZJWPPBQSA-N 451.567 3.950 0 40 JHAB biogenic O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 102833962 JMFPGDXWQQMVIR-JSZXIJHASA-N 483.638 3.777 0 40 JHAB O=C(CSC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(C(F)(F)F)cn1 215704823 XIQSODNIJZMDIR-UHFFFAOYSA-N 498.552 3.604 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222758999 SCANNVJEXNQIGR-NRFANRHFSA-N 487.666 3.710 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCCc2cccc3ccccc23)s1)c1ccccc1 222914283 YDCMBTORTWHOMS-UHFFFAOYSA-N 452.561 3.855 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222987436 YAAHKZAEWMVVQP-QFIPXVFZSA-N 487.666 3.875 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223578469 DSYKKOBKERJEMA-FQEVSTJZSA-N 493.629 3.991 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224514575 GEEYLIMBJRMRKZ-HSZRJFAPSA-N 490.069 3.794 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Cl)c1Cl)c1ccc2c(c1)OCCO2 224642084 QVRPMNPFGYOYQN-UHFFFAOYSA-N 459.351 3.950 0 40 JHAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C 224706721 DXDDIZNJXCIABD-MRXNPFEDSA-N 463.372 3.778 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 225494279 LCDRYLFYQLWWAW-AWEZNQCLSA-N 453.377 3.985 0 40 JHAB COC[C@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242750492 ZORPNXOZDPHFCF-NUJGCVRESA-N 459.745 3.760 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](c3cncc(-c4nccn4C)n3)C2)cn1 257256587 KMCVLGLCIRJPQB-NRFANRHFSA-N 468.561 3.891 0 40 JHAB CC(=O)N[C@@]12CN(CC(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257266976 MFJUPCKXKMZXKG-UPHHSBJESA-N 496.655 3.776 0 40 JHAB Cc1ccccc1C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257281605 OQCHHHLVNWTBDG-SANMLTNESA-N 454.542 3.684 0 40 JHAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257314514 UXHORPGYKGJRJN-HXUWFJFHSA-N 463.553 3.529 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)c1 257344729 ZYLFTKVLRVBLFN-QFIPXVFZSA-N 473.573 3.567 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)C[C@H]3C[C@@H]21 257344794 ZYRVMKSHFLVVPJ-OTXOCUIESA-N 451.519 3.930 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)cc1 260909212 FPKXJHSXADIRCC-GOSISDBHSA-N 494.057 3.601 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1cccc2ccccc12 408593216 LWGPKPNKNIRYGT-UHFFFAOYSA-N 460.939 3.532 0 40 JHAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1 408597207 UDUQFFFDHVPNPF-FQEVSTJZSA-N 465.413 3.741 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1C 408664413 BYVBZYKHRPBIEP-FQEVSTJZSA-N 466.534 3.651 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)cc1C 408668820 RDOWRAJPRGFSGG-LEOXJPRUSA-N 458.514 3.718 0 40 JHAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@H]2Oc3ccc(Cl)cc3NC2=O)cc1 408971858 RBLWECSCXTWHTD-OAQYLSRUSA-N 467.909 3.994 0 40 JHAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cc(C)ccc2OC)c1=S 409167944 KAFNPBRSPCESNF-UHFFFAOYSA-N 453.568 3.628 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 409233807 HPSFCUMBLZQRHG-UHFFFAOYSA-N 466.559 3.913 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409265569 TYSMVTHJTNSSHH-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB Cc1nn(C)cc1C(=O)N1CCC[C@@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1 643559400 UYOULRADPGUFJM-XMMPIXPASA-N 458.990 3.987 0 40 JHAB COc1ccc(S(=O)(=O)CC(=O)Nc2cscc2S(=O)(=O)c2ccc(Cl)cc2)cc1 2037846219 VHNUICOMAUEENP-UHFFFAOYSA-N 485.992 3.655 0 40 JHAB COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N32)ccc1OC(C)C 2111782 HXNLIXSCBNHMLQ-LVXARBLLSA-N 459.546 3.811 0 40 JHAB biogenic CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1 2496866 DOOJZMMXFDOAGA-UHFFFAOYSA-N 483.571 3.739 0 40 JHAB aggregator CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccccc2)c1 3251800 KQSQSZPWKUGLKA-UHFFFAOYSA-N 486.977 3.634 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)C1=O 3347354 BKBOIYLDNLNJHP-DEOSSOPVSA-N 489.582 3.949 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)N1CCc2ccccc2C1 3441208 PXGWUJYQZPEIJD-SFHVURJKSA-N 481.643 3.803 0 40 JHAB COc1ccc(C)cc1-n1c(SCn2nnc3ccccc3c2=O)nc2ccccc2c1=O 3520012 BZVACPUYSICAHR-UHFFFAOYSA-N 457.515 3.557 0 40 JHAB CCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 8614326 GMOSYAOWEDYGCH-UHFFFAOYSA-N 474.329 3.870 0 40 JHAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1 8881488 MJWIAGBWUFZQCD-FMIVXFBMSA-N 454.509 3.830 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1 8897473 SFOGVTHFPPCRHW-UHFFFAOYSA-N 475.412 3.635 0 40 JHAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(F)cc2)cc1Cl 9088794 BVDDRIUYUPBPAT-UHFFFAOYSA-N 467.888 3.534 0 40 JHAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)nnc12 9118939 SWXIYUCXPSQYBP-UHFFFAOYSA-N 499.040 3.841 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12 9144752 KMDHREDGEZWREU-UHFFFAOYSA-N 469.350 3.513 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)C(=O)[C@@H]2C)cc1 9252498 UCNRIVGZZWQQAR-UUOWRZLLSA-N 465.550 3.827 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1 9373275 RUZJADADFRLVMO-UHFFFAOYSA-N 466.350 3.860 0 40 JHAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9375892 TYKUYNWJCRWOGC-QGZVFWFLSA-N 457.943 3.543 0 40 JHAB Cc1cc(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9417493 VNZFEQNVIKBKRU-UHFFFAOYSA-N 451.523 3.565 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 9441419 RNFKWDSHHDWWRW-UHFFFAOYSA-N 493.570 3.613 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)c1ccccc1 9549914 SJXZZQAEIJJBPI-UHFFFAOYSA-N 485.540 3.936 0 40 JHAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc(N2CCCC2=O)cc1 9577780 RTNRTSZLDUOBQY-MUUNZHRXSA-N 467.525 3.686 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1cccc(-n2cnnn2)c1 9590980 NYZARSKPSXIMBB-OAHLLOKOSA-N 491.529 3.752 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cccc(C)c3C)c2)cc1 9664684 UFZLXENICSRJBG-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)o1 9729615 UDMRYHSVJDRBOA-MAUKXSAKSA-N 491.566 3.661 0 40 JHAB CC(C)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2 9790689 FPRYPFLPUBZMPM-JOCHJYFZSA-N 494.013 3.524 0 40 JHAB COC(=O)c1nc2n(n1)[C@H](c1ccc(Br)cc1)C(C(=O)OC1CCCCC1)=C(C)N2 9941825 AWQKVRUZJISBHI-QGZVFWFLSA-N 475.343 3.992 0 40 JHAB O=C(CCC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9986216 UHTIDYAOQDIMQF-UHFFFAOYSA-N 477.966 3.904 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)N(C)C)cc1 9996080 INNHZIRSUUSWII-XMMPIXPASA-N 487.556 3.533 0 40 JHAB COC(=O)c1ccc([C@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)cc1 10298275 MFDWRDDDTBXPFE-KRWDZBQOSA-N 470.276 3.624 0 40 JHAB C[C@H]1Cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1S(=O)(=O)c1ccccc1 10326136 IPJLBLUTXATAJL-IBGZPJMESA-N 479.577 3.928 0 40 JHAB CCOc1cccc([C@@H]2NC(=S)N(c3ccc4c(c3)OCCO4)C(C)=C2C(=O)OC)c1OC 10353864 UQDAISMLXOUZBM-NRFANRHFSA-N 470.547 3.748 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)C1=O 10376719 ASDNYZKOCAGKTO-IBGZPJMESA-N 494.038 3.833 0 40 JHAB CC(=O)c1cccc(OC[C@@H](O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)c1 12506653 UQGSEIGBGLGMFW-FQEVSTJZSA-N 464.543 3.653 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)cc1 12603374 PBGFVIPWIHSZED-UHFFFAOYSA-N 474.608 3.642 0 40 JHAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCN(C(=O)N4CCCCC4)CC3)cc12 12787867 AUWHQAINFRORNF-UHFFFAOYSA-N 451.596 3.818 0 40 JHAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12901327 WBKKNQLOWBFYPT-UHFFFAOYSA-N 476.961 3.763 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCC([C@H](O)c3ccccc3)CC2)c1 12977438 YIVSOOGKLBTWBQ-HHHXNRCGSA-N 493.629 3.896 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1ccc(OC)cc1 13024557 GTUHTJLVWHQRPX-VWLOTQADSA-N 495.624 3.741 0 40 JHAB Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1 13109523 AJNOISCUFAWWTE-UQWHDRFCSA-N 495.601 3.828 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)ccc21 13120900 RHKPFFKOQXHVCS-UHFFFAOYSA-N 497.573 3.859 0 40 JHAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C[C@@H]2CCCO2)cc1 13128750 DTOUORIVBWQMME-KXBFYZLASA-N 482.562 3.981 0 40 JHAB COc1ccc(C)cc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O 13137746 CDJKZAGPGAUFPW-UHFFFAOYSA-N 474.542 3.532 0 40 JHAB O=C(/C=C/c1cccc(Br)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 13165193 BKSAVRYLVNFNIV-QPJJXVBHSA-N 485.787 3.775 0 40 JHAB COc1cc([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 13503936 AVRQSMKJBCPIJD-XMMPIXPASA-N 478.597 3.726 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685010 WKUYNJOGDQIWSN-UHFFFAOYSA-N 463.987 3.518 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716555 FGBDYMWUBRRQIR-JOCHJYFZSA-N 464.031 3.850 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1csc(-c2ccc(Cl)cc2)n1 14108875 VZFUJJBIXMKTRD-UHFFFAOYSA-N 481.958 3.876 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c1 14637348 WMYZTNMOCHQWBW-UHFFFAOYSA-N 491.610 3.588 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)nc1C 14866205 YPIJYJLNVHWOSF-OKILXGFUSA-N 465.597 3.547 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)C(C)(C)C)[C@@H]3C2=O)c1 16038876 QVXXJVBSOVGTHV-AFXVXQJMSA-N 460.530 3.834 0 40 JHAB N=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccccc3I)cc2)S1 16449418 MERXXSIJILUWCL-ZROIWOOFSA-N 450.257 3.649 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2nnc(Cc3ccccc3)s2)C1=O 16694681 RQCARVNUPHSTQD-RUZDIDTESA-N 471.542 3.688 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)ccc1C 16860315 CSLJTAWKDOMZPP-INIZCTEOSA-N 450.532 3.657 0 40 JHAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20457628 GONVJTWOFUOEPK-UHFFFAOYSA-N 495.439 3.658 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 22531529 HCAJZRVYXLZEEA-CABCVRRESA-N 454.976 3.779 0 40 JHAB CN(CCCC(=O)NC[C@H](c1ccccc1Cl)N1CCCC1)S(=O)(=O)c1cccs1 22619689 SGSKSDXZAMVQLZ-LJQANCHMSA-N 470.060 3.756 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)ccc1OCc1ccncc1 23110878 URLHUXWKWJOIDM-UHFFFAOYSA-N 485.562 3.571 0 40 JHAB O[C@@H](COCc1ccc2c(c1)OCO2)CSc1nnc(-c2cccnc2)n1-c1ccccc1 24093956 YMFSWBCTOKXPNM-FQEVSTJZSA-N 462.531 3.728 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 24836195 TXPAUXANMSYRBP-UHFFFAOYSA-N 465.575 3.753 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)n2CC(C)C 27853832 ZZEYIKUMPZDAMO-HOTGVXAUSA-N 485.551 3.512 0 40 JHAB COC(=O)c1ccc(Nc2nnc(SCc3cccc(OC)c3)n(-n3cccc3)c2=O)cc1 28534971 MZUBVMNVFRQGQG-UHFFFAOYSA-N 463.519 3.582 0 40 JHAB CC(C)CN1CCO[C@H](CNC(=O)c2ccccc2C(=O)c2ccc(Br)cc2)C1 29714447 QLBQAEAUCIZTFW-LJQANCHMSA-N 459.384 3.767 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 32403264 APFZGKVBJFNJCL-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 32721475 YXUCSEMUFXZJNA-OAQYLSRUSA-N 488.569 3.932 0 40 JHAB O=C([C@H]1CN(C(=O)c2cc(-c3ccco3)nc3ccccc23)c2ccccc2O1)N1CCOCC1 32788077 PLILBTGCDJKNBW-RUZDIDTESA-N 469.497 3.761 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 33937008 PAKOTLLFRHYDHD-NFBKMPQASA-N 494.621 3.917 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 35126079 MHALDFRYUHITHD-KRWDZBQOSA-N 458.613 3.921 0 40 JHAB CCCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(C4CCCCC4)CC3)nnc12 35528642 GCZZKWNAQHYSPA-UHFFFAOYSA-N 484.670 3.705 0 40 JHAB O=C(COc1ccccc1F)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 35598286 HABRSWUCLURTPO-UHFFFAOYSA-N 458.537 3.947 0 40 JHAB COc1ccc(-c2cc3c(O)nnc(SCc4nc(-c5cccs5)no4)n3n2)cc1OC 38653955 LQKDRMJIWFFKRM-UHFFFAOYSA-N 468.520 3.918 0 40 JHAB O=C(CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12)Nc1cccc(F)c1 46047959 UBEMFLDCGIKWDW-UHFFFAOYSA-N 474.315 3.513 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 57105531 DDDYGRLTHABPSW-WLGONLEPSA-N 467.500 3.840 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@@H](c3ccco3)N(C)C)cc2)c1C(F)(F)F 65565154 WDJYENBPYOEWCR-KRWDZBQOSA-N 464.444 3.694 0 40 JHAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1 69925489 LPIICNGLUWREPN-AWEZNQCLSA-N 496.344 3.943 0 40 JHAB CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc(-c2ccc(C)cc2)c2cc(OC)c(OC)cc2c1 95115646 BBWZWXBDAWPULZ-QHCPKHFHSA-N 490.556 3.726 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)C1 96371286 AINOTJAGJSYVNM-ZDUSSCGKSA-N 454.784 3.884 0 40 JHAB CCCON1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 100390535 HOQSMYYAJPKPGS-BKGDFAMVSA-N 496.001 3.788 0 40 JHAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(Cl)c1Cl 139106079 UKYXJSOGYRRRFT-WDEREUQCSA-N 450.326 3.520 0 40 JHAB COc1cccc(N(CCCC(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)S(C)(=O)=O)c1 223716553 GVMWXSJGXWMUSU-OAQYLSRUSA-N 460.596 3.968 0 40 JHAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 223852364 UERJPWYRGXOZJK-QGZVFWFLSA-N 472.588 3.690 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224218795 GWUCXZDAKRFJQQ-UHFFFAOYSA-N 465.015 3.510 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224259129 AKIJOQQDSSCBDJ-HSZRJFAPSA-N 487.666 3.828 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224614866 VVCVQEFNSJAQBC-DEOSSOPVSA-N 499.677 3.670 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225126969 MQNAYFFLITVZKH-XMMPIXPASA-N 487.666 3.875 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cccc(C)c1)S(C)(=O)=O 225482894 KKQIJSVQLYIXFN-SFHVURJKSA-N 460.581 3.705 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccccc4Cl)no3)ccc21 225719335 VSEZBQBDCZPIPS-UHFFFAOYSA-N 464.956 3.826 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccccc4Cl)no3)ccc21 225735577 NOFGULHWNYNSFT-UHFFFAOYSA-N 464.956 3.655 0 40 JHAB C[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 225805962 RUJRWNHBUYRCFP-CYBMUJFWSA-N 466.585 3.763 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 226036125 VZDNEZTWPLEQHO-UHFFFAOYSA-N 485.389 3.847 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccn1)CC2=O 253399190 INFDAEGCKAIVDI-UMSUMUGOSA-N 490.648 3.756 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)cc1 257297798 RIVRDDRVJAWUJB-FQEVSTJZSA-N 457.534 3.813 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)NC[C@H](C)c1ccccc1)CN2S(=O)(=O)c1ccccc1 260841531 AASPHHFVZPBWJN-CYFREDJKSA-N 450.560 3.871 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 260945371 URMXOFLFRJQKNA-XMMPIXPASA-N 470.591 3.978 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3)c2)cc1 408552986 TYTLKOGECZVNAI-UHFFFAOYSA-N 454.504 3.925 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408622046 AIFQGTPPTKRVRT-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccc(OC)c(Br)c2)cc1 408703040 DILJUDDEUNBODH-IBGZPJMESA-N 470.327 3.638 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 409138451 BZXBZVKICCOKIS-UHFFFAOYSA-N 469.994 3.884 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(Br)cc1 409156987 UIRDZWIWXPGOEC-DHDCSXOGSA-N 461.293 3.822 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c(C)c1 409389083 GGUITXBRICARGB-UHFFFAOYSA-N 464.595 3.530 0 40 JHAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N[C@@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)no1 512073690 OIPQGPVKRKXBKP-YWZLYKJASA-N 479.562 3.725 0 40 JHAB C[C@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)c1nc2ccccc2[nH]1 524732626 FMGRGKALXUXVJM-LMKMVOKYSA-N 465.513 3.945 0 40 JHAB COc1ccccc1CCC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575226 LPLHKXPTBZPDOC-UHFFFAOYSA-N 494.632 3.934 0 40 JHAB O=C(NCCCCCO)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2 643580188 PIKHXLDQSLCIQP-UHFFFAOYSA-N 496.648 3.560 0 40 JHAB CCOc1ccc(CN2CCC3(CCCCOCCCNC(=O)[C@H]([C@@H](C)CC)NC3=O)CC2)cc1 643581410 AFVSNRKZTWSUIR-DHLKQENFSA-N 487.685 3.905 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(F)c(F)c1)CC2 643581646 NQWXHBPATHGLAA-CVDCTZTESA-N 479.612 3.785 0 40 JHAB COc1c2c(c(Br)c3c1[C@@H](CC(=O)N1CCc4ccccc4C1)N(C)CC3)OCO2 1547138284 FKPNXJWRYAQKKF-QGZVFWFLSA-N 473.367 3.690 0 40 JHAB biogenic CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1cccc(F)c1)CC2 1549168795 ZFRXJSLVJJKWKA-HSZRJFAPSA-N 463.553 3.681 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 875105 GZSVTIHSWPKJIL-FQEVSTJZSA-N 465.575 3.621 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1 914097 MAURNNOYPXXPHZ-UHFFFAOYSA-N 491.569 3.663 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 1289480 MMFDTYJQJZZPGJ-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)Cc5ccccc5)CC4)[nH]c32)cc1 1324715 ANMLHAHIBGSSDF-UHFFFAOYSA-N 484.604 3.809 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c(Br)c1 3298630 SOCZHGOVQLPOIY-ZMZPIMSZSA-N 487.192 3.959 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)cc1NC(=O)c1ccccc1 3348327 QIDJRFHDAXJTQO-UHFFFAOYSA-N 470.503 3.528 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3457164 UPWJVIZKXBDZOK-LJQANCHMSA-N 491.038 3.715 0 40 JHAB O=C(c1ccc2c(=O)n(Cc3ccccc3)c(S)nc2c1)N1CCN(c2ccccc2)CC1 3630003 NUGPTNHELXXXSQ-UHFFFAOYSA-N 456.571 3.696 0 40 JHAB CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F 4177318 RHWZPBQQSXDQMI-LJQANCHMSA-N 489.903 3.653 0 40 JHAB O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)NCC1CCCCC1 8684406 KBEWUHZWHQKMOE-UHFFFAOYSA-N 496.988 3.811 0 40 JHAB Cc1nc2cc(C(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)ccc2n1-c1ccccc1 8707904 MPSOUHQZHKUAMT-HHHXNRCGSA-N 467.529 3.922 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)CC1 8745025 UENYKVFLRNCEJC-UHFFFAOYSA-N 454.530 3.665 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2nc3n(c(=O)c2c1)CCC3 8765303 NMWIFARDLGDIFW-QFIPXVFZSA-N 488.544 3.865 0 40 JHAB biogenic Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(F)c(Cl)c3)n2)o1 8828615 PUMRMPWAFPLNRV-UHFFFAOYSA-N 474.924 3.516 0 40 JHAB CCOCCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1ccncc1 8901746 YZOMHTMZCPHWKN-QGZVFWFLSA-N 480.594 3.623 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)c1 9200369 PZPSVRURATZNGL-UHFFFAOYSA-N 495.298 3.859 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2C)c1 9263508 IKZVOKNVSOEGCE-UHFFFAOYSA-N 454.508 3.985 0 40 JHAB C[C@@H](Sc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)C(=O)Nc1nccs1 9263614 QJUDHSLBMMQVPX-SECBINFHSA-N 471.395 3.879 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccc(Cl)cc3)cc2C1=O 9283294 GGRHNCADZYPENO-UHFFFAOYSA-N 462.889 3.922 0 40 JHAB Cc1cc(C)nc(-n2ncc3c(=O)[nH]c(S[C@@H](C)C(=O)Nc4ccc(Cl)cc4Cl)nc32)n1 9349214 BZPFAUMVAZJADD-NSHDSACASA-N 490.376 3.942 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)Cc2coc3cc(OC)ccc23)cc1OCC 9467024 FZBBGZKZPDZRHW-UHFFFAOYSA-N 455.507 3.683 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)cc1 9491804 GKTKIBMGWPZXBO-UHFFFAOYSA-N 466.541 3.610 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1Br 9509225 ZORWMAPJRKEYCO-UHFFFAOYSA-N 461.765 3.749 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CCNC(=O)/C=C/c3ccccc3)C2=O)cc(OC)c1OC 9510247 PACCPHDHFNYAHU-GXZXSNFWSA-N 468.531 3.578 0 40 JHAB C[C@@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(CCc4ccccc4)c(=O)n3C)n2C1 9519058 OPDIUQHGGXTXCN-MRXNPFEDSA-N 494.393 3.690 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 9539572 UBILXVGIHHWWKC-HNNXBMFYSA-N 471.941 3.721 0 40 JHAB CC1(C)Cc2cccc(OCC(=O)Nc3nc(-c4ccc(S(C)(=O)=O)cc4)cs3)c2O1 9618921 KQVIXXNEKTUHDX-UHFFFAOYSA-N 458.561 3.945 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccccc1Cl 9631980 PJYVUUFVDLOUHK-UHFFFAOYSA-N 484.961 3.883 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COc1ccc(-c2nnco2)cc1 9712006 VNVCXEZKLOWVRF-UHFFFAOYSA-N 468.819 3.885 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc2)c1C 9791436 QUAWHFRHXIJUKI-UHFFFAOYSA-N 463.899 3.769 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9836052 QYQDWWOINSATNN-LJQANCHMSA-N 470.620 3.898 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)s1 9867073 LAMSVPLJEKOCOO-INIZCTEOSA-N 490.632 3.603 0 40 JHAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1S(=O)(=O)c1ccc(Br)cc1 10119321 MWVYRIWVMNVABZ-OAHLLOKOSA-N 499.452 3.764 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1cc(Cl)cc(Cl)c1 10300401 XQQFJEUQTDVJNV-SFHVURJKSA-N 487.405 3.801 0 40 JHAB CCCN(C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 11397656 LLDNISOJRBITGR-HXUWFJFHSA-N 480.586 3.793 0 40 JHAB COc1cccc(CNC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 11696140 YKCWJVSXRURCSA-FQEVSTJZSA-N 490.585 3.705 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](CC(C)C)C(=O)NC(C)(C)C)n2)o1 12476714 JKBUJGXAVNUKEV-IBGZPJMESA-N 470.549 3.743 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12489535 PIQOUKDPBZCPGL-RCZVLFRGSA-N 491.613 3.856 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c(F)c1 12563528 LDDGXBPSZOHKSV-UHFFFAOYSA-N 470.504 3.690 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2oc3ccccc3c2C)c1 12640374 MRMDHPRXZUFHJR-UHFFFAOYSA-N 471.579 3.861 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1ccccc1)c1ccc(C)cc1 12792668 DDVAZAOPMOLOEY-UHFFFAOYSA-N 480.586 3.872 0 40 JHAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 12813459 QGBSECGQPDJBKX-UHFFFAOYSA-N 499.976 3.709 0 40 JHAB O=C(CSc1nnc(SCC(=O)Nc2ccc(F)cc2)s1)NCc1ccc(F)cc1 12860063 GEFKNGWJFUXMEL-UHFFFAOYSA-N 466.560 3.956 0 40 JHAB CC1CCN([C@H](CNS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c2cccs2)CC1 12936970 QDAWAAJVZNHXMI-GOSISDBHSA-N 489.585 3.792 0 40 JHAB C[C@H](Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13109294 XMQPMNNLPJIZBV-HNNXBMFYSA-N 458.527 3.719 0 40 JHAB CCCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2OC)CC1 13505569 BRICQEIZYHEWKR-HSZRJFAPSA-N 494.640 3.995 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13683058 DFLIQOQLJOJHLL-JOCHJYFZSA-N 456.951 3.921 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccccc1)S(C)(=O)=O 13711747 RSYMHAUNYUPIMY-FQEVSTJZSA-N 469.529 3.599 0 40 JHAB COc1ccc(C)cc1CN1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1 14242174 HSJFLDGQJVAZGF-UHFFFAOYSA-N 467.635 3.676 0 40 JHAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cc(NC(C)=O)ccc3OC)cc2)c1C 14633516 NWZUMEHUVWOGMU-UHFFFAOYSA-N 464.522 3.814 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O 14699447 ZBVQGOYLZYYSNB-UHFFFAOYSA-N 470.595 3.707 0 40 JHAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc(I)c1O 15503810 RVCNXECTTDIPGQ-ORAYPTAESA-N 480.302 3.751 0 40 JHAB O=C(CCc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 15642972 CQQUDKFYWPZZNH-UHFFFAOYSA-N 496.633 3.750 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 20488572 YHDJTUVHAPDKCL-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 20765753 TYDFVFJFCWQURF-UHFFFAOYSA-N 450.516 3.867 0 40 JHAB CCOc1cc(CN(Cc2nnc3n(C)c(=O)c4ccccc4n23)C2CC2)ccc1OC(F)F 21585147 SPBGRZYHHUKQAU-UHFFFAOYSA-N 469.492 3.746 0 40 JHAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 22530204 ZFIXIWSBDLIHJB-IBGZPJMESA-N 450.532 3.805 0 40 JHAB CCCc1noc(CCC(=O)Nc2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2OC)n1 24830029 WYVJFSDFRCTAKT-UHFFFAOYSA-N 472.567 3.817 0 40 JHAB Cc1ccnc2nc(C(=O)N3CCN(Cc4ccc(-c5ccccc5Cl)s4)CC3)nn12 29255831 ZNTBAZCMBXIPQS-UHFFFAOYSA-N 452.971 3.773 0 40 JHAB CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cc(C(C)C)nc21 32079018 VFNPNXADPPSPHV-UHFFFAOYSA-N 477.590 3.858 0 40 JHAB CN(CC(=O)Oc1c(Cl)cc(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 32843293 RJRIARKRCHDFNE-UHFFFAOYSA-N 466.726 3.644 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 33028551 AGDLOYSULRWSSA-UHFFFAOYSA-N 474.483 3.897 0 40 JHAB CCCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@@H](C)c1ccc(Cl)c(Cl)c1 40151439 MLAGHECGBBSGPT-HNNXBMFYSA-N 472.438 3.773 0 40 JHAB O=C(Nn1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1ccc(Cl)cc1 40395852 XAQPQPHFOWPMNW-UHFFFAOYSA-N 451.273 3.797 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)c2C)c1 41089633 CMABXNYPPSCTGC-UHFFFAOYSA-N 477.473 3.531 0 40 JHAB COc1cc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 56945169 DGVMLKRZNVMMRE-NRFANRHFSA-N 465.550 3.599 0 40 JHAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2)c1 57222750 PDEILDGEBNSIOK-UHFFFAOYSA-N 459.546 3.813 0 40 JHAB NC(=O)N[C@@H](CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 57392196 UJRBKEYLCGYVAZ-VWLOTQADSA-N 457.578 3.747 0 40 JHAB Cc1ccccc1NC1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CC1 58192332 BOVFTYTVTHWPBS-UHFFFAOYSA-N 477.577 3.777 0 40 JHAB O=C(NC[C@H]1CCN(c2ccc(F)cc2)C1)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 58247593 BIUCLBMLUPTOCM-HZPDHXFCSA-N 460.347 3.584 0 40 JHAB COc1ccc(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1OC 60391851 SSUYMPNMYRFYFH-XDHOZWIPSA-N 460.939 3.752 0 40 JHAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31 100922719 FLRWDHRYZCZMLF-JUZIFECCSA-N 479.558 3.648 0 40 JHAB O=C1[C@H]2Sc3[nH]c(=O)sc3C3(CCCC3)[C@@H]2C(=O)N1c1ccc(Br)cc1 101025109 DKPJKZISWINIBN-RYUDHWBXSA-N 451.367 3.675 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)c(C)c5)nc-4c3c2)CC1 101282124 UOMQQDQVQCGZCZ-UHFFFAOYSA-N 487.560 3.786 0 40 JHAB Oc1nnc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@@H]2c1ccccc1Cl 112000255 PFKPHDTUHJQQIX-MRXNPFEDSA-N 456.691 3.946 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1 138950998 LFAOZOYHBXDSAO-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 140509943 UCMXZGMTKFXEAG-UHFFFAOYSA-N 478.357 3.926 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 218226301 FTXQRAHHTQKYIP-RTBURBONSA-N 495.391 3.810 0 40 JHAB COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 222541699 VVAYMOANFTWQIN-CQSZACIVSA-N 487.405 3.728 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccc3ccccc3c2)cc1C(=O)N1CCOCC1 222791619 ARYFMUWODOVEPS-UHFFFAOYSA-N 456.589 3.513 0 40 JHAB CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)s1 223936404 GFJFMWPRMOYADK-SNVBAGLBSA-N 481.452 3.747 0 40 JHAB COc1ccc(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1Cl 224425932 LXBHMLFGOVYEIN-UHFFFAOYSA-N 495.041 3.759 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224681931 QLLFXKSAFDXJMT-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1Br 225081644 BVZURUWGLHLZHH-UHFFFAOYSA-N 467.385 3.814 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 226404733 DGSYRDIHAYXHAQ-DHCLMLCHSA-N 482.536 3.511 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@H](Cc3cccc4ccncc34)C2)n1 257241686 HZDBNCTZYOSFBA-LJQANCHMSA-N 469.545 3.552 0 40 JHAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)cn1 257255300 KGZGOGXWNQQFJW-AREMUKBSSA-N 458.518 3.857 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(SCC(C)C)s3)C2)cc1 260892792 DLFBWGZOJLQPJF-HNNXBMFYSA-N 454.643 3.634 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260904239 BCIQTEVKJPVEEJ-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260958046 KSRFPAPOSKTRQF-NHCUHLMSSA-N 487.666 3.655 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1 408664317 PYOQFSOGUHANTP-UHFFFAOYSA-N 491.338 3.835 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)c(OC)c1 408666814 SSHZCOZPZKVVRT-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3)C(=O)[C@@H]2C1 408688748 XHXPMQGATLJGHJ-FCHUYYIVSA-N 470.529 3.582 0 40 JHAB O=C(Nc1ccc(I)cc1)c1ccc(N2C(=O)c3cccnc3C2=O)cc1 408722656 VPCZNCOYRPBRLU-UHFFFAOYSA-N 469.238 3.739 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 408785862 IUFAZCISSQBWGK-HVQRGMKJSA-N 495.576 3.521 0 40 JHAB COC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409246572 IVYRPKDGKBPGHA-UHFFFAOYSA-N 466.559 3.566 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3ccc(OCCn4cc(Cl)cn4)cc3)C2)cc1 585280498 OQEUKYHBMJMEJY-RUZDIDTESA-N 471.985 3.566 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1cccs1 635015 SCYGLDFCQHSRMJ-QMJOVRGKSA-N 489.416 3.622 0 40 JHAB CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O 730323 VKTHJWAZRFEPNB-OAQYLSRUSA-N 460.552 3.860 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1ccc2c(c1)OCCO2 881805 SVYDFFTUSRWMAH-UHFFFAOYSA-N 495.488 3.678 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 1289900 RCQWCXFESZZVDE-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB O=c1nc2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2nc1Cc1ccccc1Cl 2259317 SNIDPERVDBQBNE-PXNMLYILSA-N 450.734 3.610 0 40 JHAB Cc1ccccc1C(=O)NCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2298259 CHEYAASEOZRTSH-UHFFFAOYSA-N 485.569 3.738 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)cc1 2359608 LBIQSOCJYFXORT-UHFFFAOYSA-N 474.546 3.940 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1OC 2694989 QJOYZLYZBUSHIX-UXBLZVDNSA-N 473.576 3.750 0 40 JHAB COC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C(F)(F)F)cc1C1CC1 2741035 QSRCJDPJDYFQJK-UHFFFAOYSA-N 466.485 3.845 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3174108 FWNIHFAACZWDPR-UHFFFAOYSA-N 470.595 3.547 0 40 JHAB Cc1c(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(=O)n(-c2ccccc2)n1C 3515544 JUHWKXNMPONLEN-UHFFFAOYSA-N 451.498 3.617 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 6548698 CZWRHHBPXUVBCJ-HSZRJFAPSA-N 476.606 3.963 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 6550644 QWWXEURGJBCTEQ-XMMPIXPASA-N 479.533 3.834 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 8617341 RRWJOKCYJCIWBO-NRFANRHFSA-N 450.587 3.818 0 40 JHAB O=Cc1cc(I)c(OCc2cccnc2)c(I)c1 8702315 WBPRPJXEVQYLHU-UHFFFAOYSA-N 465.028 3.682 0 40 JHAB COC(=O)c1c(NC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)sc2c1CCCC2 8705899 QIZBDVXRQQXFQR-UHFFFAOYSA-N 470.591 3.956 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1OCC 8719279 QEXOZODURNOQES-HKUYNNGSSA-N 485.606 3.522 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(Cl)cc3)n2)cc1 8854501 CZYDJFIZJKCQHS-UHFFFAOYSA-N 453.998 3.917 0 40 JHAB O=C(COc1ccc(C(=O)NCc2nnc3ccccn23)cc1)Nc1cccc(C(F)(F)F)c1 9056453 LKIGTHHIWYLINV-UHFFFAOYSA-N 469.423 3.696 0 40 JHAB COC(=O)C1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1 9100796 RIWBZWYWLFIBOJ-UHFFFAOYSA-N 469.488 3.814 0 40 JHAB CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 9129526 OEIPPBDWDIKUJT-UHFFFAOYSA-N 452.488 3.714 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCNC(=O)Nc1ccccc1 9253038 UYKDXEWRYODYEV-UHFFFAOYSA-N 458.584 3.790 0 40 JHAB O=C(Nc1cccc(Cl)c1)Nc1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cs1 9319439 HTPDTOWFBGNZEQ-UHFFFAOYSA-N 459.915 3.632 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c(C)c1 9413130 NEGBAEGPUUYQIW-UHFFFAOYSA-N 453.593 3.896 0 40 JHAB CCOc1cc2c(cc1/C=C/C(=O)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1)O[C@@H](C)C2 9467791 GCFLLCVVWNVZFU-CRVDFBCUSA-N 465.550 3.868 0 40 JHAB C[C@H](NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2 9630976 KJSIQFKVIDVSHL-BTVKBFDZSA-N 455.551 3.685 0 40 JHAB COc1cc(CC(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc(OC)c1OC 9634783 YMARLFSQSHCQGA-AWEZNQCLSA-N 456.520 3.949 0 40 JHAB CCOc1ccc(CCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1OCC 9635183 WPMNEVBDGHGTAH-UHFFFAOYSA-N 479.554 3.834 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)c1 9664263 CSRJLHUULITJAN-UHFFFAOYSA-N 462.597 3.641 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1 9679263 WZBDUUUYAPVNBZ-UHFFFAOYSA-N 467.566 3.678 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCc2c[nH]c3ccccc23)c1 9754566 DZZIYGRTGDTYRX-UHFFFAOYSA-N 484.622 3.606 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 9761941 QDRXRYAGLUJXBF-UHFFFAOYSA-N 480.279 3.873 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)NCc3ccc4c(c3)OCO4)ccc21 9805706 OUUYSWMKGZTSNG-UHFFFAOYSA-N 459.502 3.815 0 40 JHAB COC(=O)c1cc(NCc2cc(Br)c(OC)c(OC)c2)ccc1N1CCOCC1 9907727 VIHJOPLWSJETEY-UHFFFAOYSA-N 465.344 3.702 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 9953417 FNZWBFIENHYHSP-UHFFFAOYSA-N 452.532 3.621 0 40 JHAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(Cl)cc1Cl 9987240 VDFJJVXAIPKVPO-VHSXEESVSA-N 479.769 3.717 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 10296016 PUCSZYPSGSJTIQ-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 10370511 WHMMAIWGFBQXNW-UHFFFAOYSA-N 481.574 3.814 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3nnc(-c4ccccc4)o3)c2)cc1 10444066 NPYNDFMFCDLUOC-UHFFFAOYSA-N 479.514 3.927 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)c4nc5ccccc5c(=O)[nH]4)cc3C2=O)cc1 11171943 GHINUTXHDTWJHE-AWEZNQCLSA-N 496.479 3.600 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cc(Cl)ccc3Cl)CC2)cc1 11557061 LVRJVZPIXBHTKE-UHFFFAOYSA-N 457.379 3.650 0 40 JHAB CCCn1c(CSc2nc(C)c(C)n2C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 12525387 CFTRHXXLPOTAGH-SFHVURJKSA-N 491.683 3.981 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(Cl)s2)CC1 12528079 MISXNQARUOJYRE-UHFFFAOYSA-N 497.086 3.970 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)CSc1nnc(-c2ccc3c(c2)OCO3)o1 12615268 FLSRCUUWMDRRHX-UHFFFAOYSA-N 498.498 3.698 0 40 JHAB COC(=O)c1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1 12628704 RJEOZKIFSBLVGC-OCEWKHMESA-N 494.572 3.811 0 40 JHAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c2cccnc12 12739085 GUNIOPSFMMJLGI-UHFFFAOYSA-N 494.617 3.807 0 40 JHAB CCc1c(C)sc2nc(S[C@H](C(=O)NC(N)=O)C(C)C)n(-c3cccc(C)c3)c(=O)c12 12807381 QJFCWBSBJYVYPV-KRWDZBQOSA-N 458.609 3.938 0 40 JHAB CCOc1ccccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)C)cc21 12875230 MXFRCOMEPOCZFD-UHFFFAOYSA-N 453.539 3.756 0 40 JHAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccc(I)cc1 12923608 CBRWLSVOTQQPRU-AWEZNQCLSA-N 461.307 3.503 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C)C1CCCCC1 13096113 CYLWAEZVTNIOSJ-UHFFFAOYSA-N 478.545 3.829 0 40 JHAB CC(C)n1nnnc1Sc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 13126957 ORNQXVITWHIZDZ-UHFFFAOYSA-N 459.626 3.971 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1Cl 13129618 LFTXQSSAGIAHOU-UHFFFAOYSA-N 458.898 3.786 0 40 JHAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ncc(Cl)cc1Cl 13134782 CMEAUFLAQHAUJX-GFCCVEGCSA-N 468.312 3.950 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c(C)c1 13501286 KBOXWQKDPFLAGY-UHFFFAOYSA-N 462.525 3.906 0 40 JHAB CCCCOc1ccc(NC(=O)CSC2=N[C@H](c3c[nH]c4ccccc34)NC(N)=N2)cc1 13579109 RRTQEEAALFJUMH-OAQYLSRUSA-N 450.568 3.991 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 13668634 HXAVLSZLGOLAEI-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14105998 FTHJTAHERQBHCE-MJGOQNOKSA-N 479.440 3.987 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959930 WUDQOZHPNAPWJM-MVPDCNEZSA-N 499.998 3.854 0 40 JHAB biogenic COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 16778327 NLNUPJRRNPMEHY-UHFFFAOYSA-N 464.503 3.954 0 40 JHAB CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c2ccccc2c1=O 17994380 QMRCGCVWTLAGIV-HDICACEKSA-N 482.606 3.725 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 18244721 FCLHLNVCCVWCCO-IFOZNXLVSA-N 476.529 3.579 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1 19818423 QISUNZFHDIXAHF-FCHUYYIVSA-N 451.523 3.587 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20043453 SBQYZRFUHUSPED-GOSISDBHSA-N 484.574 3.967 0 40 JHAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 20046647 AQGDPIBMCGCCTL-GOSISDBHSA-N 484.574 3.785 0 40 JHAB CC(C)c1ccc(NC(=N)NC2=N[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2)cc1 20799173 SZGFMRNQLHFGHR-QGZVFWFLSA-N 460.460 3.648 0 40 JHAB O=C(c1ccc(S(=O)(=O)c2ccccc2)nc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 21365577 XAXUNZJXAATUOA-UHFFFAOYSA-N 475.492 3.896 0 40 JHAB O=C(c1cccc(OCc2cn3ccccc3n2)c1)N1CCN(CCOc2ccccc2)CC1 22740310 NKYJBMMTYXBKHE-UHFFFAOYSA-N 456.546 3.750 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1 22929341 YSAOUXXOCDNWNV-XMMPIXPASA-N 450.562 3.519 0 40 JHAB Cc1ccc(C(=O)C2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)CC2)c(C)c1 24452251 PHFSTHKQSIYFIO-UHFFFAOYSA-N 474.648 3.813 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 24609172 NITKEKRXOVKGPK-LJQANCHMSA-N 471.623 3.704 0 40 JHAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1 24818839 KGJPWYJENQZWSJ-LJQANCHMSA-N 498.587 3.692 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2CCc3sccc3[C@H]2C2CC2)c1 24970699 UPXKIOSXNWAGCX-HSZRJFAPSA-N 477.652 3.735 0 40 JHAB Cc1cc(Cl)ccc1C[C@H](O)CN1CCN(C[C@H](O)COc2ccc(Cl)cc2C)CC1 27530953 HOMAWCZWSDXOJZ-GOTSBHOMSA-N 467.437 3.571 0 40 JHAB C[C@H](NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2 27694343 WIAJQFCZUCXZKY-KSFYIVLOSA-N 482.533 3.547 0 40 JHAB Cc1nn(Cc2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)c(C)c1Br 27970656 IIQRJYDMWCHVJN-UHFFFAOYSA-N 471.355 3.502 0 40 JHAB COc1ccc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1F 32371265 AAOLTPAZJQURAT-YCRREMRBSA-N 456.905 3.895 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 32640361 UOELEIFTPAQJBC-AEFFLSMTSA-N 485.965 3.640 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 32721181 QVXQMZDNKYTUNS-UHFFFAOYSA-N 485.631 3.944 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 33937234 KCFRSTSTGQIPAY-VWNXMTODSA-N 480.613 3.844 0 40 JHAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)[C@@H]1CC(=O)N(c2ccccc2)C1 38693583 BBHWQQVULPETKG-LJQANCHMSA-N 493.560 3.959 0 40 JHAB CCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(CC(=O)NCc3cccs3)c12 39556742 DRFKLVJETAZVEX-ODLFYWEKSA-N 452.605 3.659 0 40 JHAB CN(C)CCN(C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccc(Br)c1 40157913 PFRBGTHDPJHIRO-FQEVSTJZSA-N 460.372 3.775 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccc2c(c1)CCC2 57473005 NEKMUKMOEWYUHU-UHFFFAOYSA-N 459.933 3.992 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)N1CCc2ccccc21 57486414 BXEAETNUXCEKKG-UHFFFAOYSA-N 451.935 3.516 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc6c(c5)CCC6)nc34)n2)cc1 57503704 OSWFKLHPLOIXDS-UHFFFAOYSA-N 466.501 3.649 0 40 JHAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1 58266271 DDUZAMCARNMKPS-NYVOZVTQSA-N 482.090 3.913 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(F)cc1 59600090 YLCWJQPDMJEWIV-WNPPMXKSSA-N 474.513 3.668 0 40 JHAB CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@@]12C(=O)N1c3c(cc(F)cc32)[C@H](C)CC12CCCC2 95115725 BUCUPVQQHSKKPP-PFUSGODGSA-N 494.519 3.666 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101239831 CPFPTKVDOSSGQS-IMSXRSKXSA-N 478.476 3.903 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1cccc(OC)c1 103828562 KQDQXMWPUPDHMX-JOCHJYFZSA-N 469.563 3.913 0 40 JHAB COc1cccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)CSc3nnc(C)s3)c2)c1 215688177 TYRQZVQTNLLMCY-UHFFFAOYSA-N 487.559 3.634 0 40 JHAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 222550872 WWHYGUPKDZQAHV-JOCHJYFZSA-N 452.576 3.908 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1C(=O)N1CCOCC1 223309437 FKGAZVCMHAFKGE-SFHVURJKSA-N 490.622 3.648 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(F)cc2)cc1OC 223846424 MFRYZXWXTVTZEG-UHFFFAOYSA-N 490.528 3.536 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)cc1 223922216 XEYVBWBQZQTTPQ-UHFFFAOYSA-N 468.575 3.946 0 40 JHAB COc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106810 WQCKLLSFTBRIIF-UHFFFAOYSA-N 466.987 3.722 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 224661409 OKLVZUGCNGWEGN-LJQANCHMSA-N 494.057 3.830 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1I 224912481 QPBICYJNFQIGPS-UHFFFAOYSA-N 458.321 3.701 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 225215749 AAAHLCGVPITMLR-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 225271622 UFVWEQFIOQQKEX-UHFFFAOYSA-N 461.034 3.733 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccccc3Cl)s2)cc1 225413671 SFQBJFZGNFZBJH-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 226403333 NZJRLQDUAODRDX-UFRRYBOJSA-N 458.514 3.655 0 40 JHAB Cc1nc(O)nc(O)c1CC(=O)N1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 257214880 CNVVNEXOYDJKBA-LJQANCHMSA-N 482.972 3.669 0 40 JHAB Cc1ccc(C(=O)NCC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)o1 257275424 NPIPULZHISASKB-SFHVURJKSA-N 481.984 3.900 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260979830 NWERFCYKPTZQPU-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CC(C)CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408554537 UBAHZVHPKGRJKL-UHFFFAOYSA-N 455.374 3.791 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O 408645007 JLFOAFFMIOOFLL-LBPRGKRZSA-N 481.730 3.646 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)c3)C(=O)[C@@H]12 408663970 PGWDSXXPYFBLGG-LDQIIQMXSA-N 464.905 3.837 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409138963 KNMOTQBJIYJVHE-INIZCTEOSA-N 453.568 3.837 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCc1ccccc1 409388531 DJHSBJFWVCTAFA-UHFFFAOYSA-N 470.978 3.829 0 40 JHAB CC[C@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(Cl)cc1 512770877 PTAZIYIGICSZMN-FQEVSTJZSA-N 450.992 3.549 0 40 JHAB O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C1 604381824 QHAGAPZDSJRPJL-HXUWFJFHSA-N 495.929 3.650 0 40 JHAB biogenic,in-vitro O=C(CN1CCc2ccccc2C1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565631 KUAORIKRWJJVDI-UHFFFAOYSA-N 489.660 3.965 0 40 JHAB CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2ccc(OC)cc2[nH]c1=O 895015 WEMIMOCQRBTDKN-UHFFFAOYSA-N 480.634 3.630 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 917985 PRCKZBSYBIWVBQ-UHFFFAOYSA-N 478.570 3.979 0 40 JHAB COc1ccc(CCN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC 2414561 VQSJSIMQWZGUQV-UHFFFAOYSA-N 482.587 3.924 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(=O)c1ccc(F)c(F)c1 2634284 IAMDOTOWJULRQJ-GFCCVEGCSA-N 456.422 3.770 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c(OC)c1 2652301 DRWNULRSIGBUPO-UHFFFAOYSA-N 484.530 3.609 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1 2664675 KMPZODHUYDQRCN-UHFFFAOYSA-N 470.572 3.884 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)oc2ccc(Br)cc12 3399964 NIHMVWNSYKALNK-UHFFFAOYSA-N 463.353 3.650 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)N(Cc2ccccc2F)C(=O)Cn2nnc3ccccc32)cc1 3772742 GAUWZJGZBSYCPU-QGZVFWFLSA-N 461.497 3.635 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 4411638 OZLLQNYPEWLMHE-FQEVSTJZSA-N 482.566 3.581 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2cccnc2)no1 8672533 JKLKILRFWVGNEN-DEOSSOPVSA-N 495.605 3.987 0 40 JHAB CC(C)OCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8918197 NDCQYBTUSSDZLB-MHZLTWQESA-N 474.561 3.953 0 40 JHAB biogenic COC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 8928328 QMGDVORHMOFBCL-INIZCTEOSA-N 483.011 3.859 0 40 JHAB CCCN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1nnc(-c2ccco2)o1 8945229 OWNCFDOMVRAYEC-UHFFFAOYSA-N 475.431 3.780 0 40 JHAB Cc1cc(NC(=O)[C@H](C)SCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)no1 9254892 TWYGZYWTZCKVFG-HNNXBMFYSA-N 488.591 3.733 0 40 JHAB CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccn4)cc3nc2s1 9274420 VILUDSYFMLGYLA-UHFFFAOYSA-N 456.531 3.935 0 40 JHAB COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(C(C)=O)CC2)c(OC)c1 9374715 QIPKJUBPQVLRNW-OAQYLSRUSA-N 451.523 3.595 0 40 JHAB O=C(NCCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9435297 NZWFJKNAVJDHAV-UHFFFAOYSA-N 499.445 3.758 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 9441826 FMEFUPNZUKZAMS-LJQANCHMSA-N 470.982 3.692 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 9503357 FZENJZBHBCRSBX-JOCHJYFZSA-N 499.321 3.628 0 40 JHAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 9516896 CCIKTYJNFGFWHU-WGDIFIGCSA-N 492.601 3.868 0 40 JHAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 9644013 QQGMIRDEWIQVOB-UHFFFAOYSA-N 495.536 3.923 0 40 JHAB O=C(NCCc1cccc(F)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9724166 TUTIJNUTRAPSPT-UHFFFAOYSA-N 470.522 3.760 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9731458 BWPBRJIFHRWHLK-HXUWFJFHSA-N 478.574 3.899 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9751239 FFRWNEWRWQPECV-HXUWFJFHSA-N 470.522 3.515 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9782877 HSRYGLDKKJDYTP-UHFFFAOYSA-N 482.945 3.806 0 40 JHAB COc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2OC)c2ccccc23)cc1 9829955 TVBODZYPNBNEPL-UHFFFAOYSA-N 461.503 3.871 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(F)cc1 9873489 XCXWUUMJRRWIAN-GOSISDBHSA-N 454.527 3.848 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCC3)ccc2Cl)C[C@@H](C)O1 10221535 OVCNQULJJOIIQS-HDICACEKSA-N 477.026 3.990 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(Cl)cc2)cc1 10277533 QPTDGJSQODABNE-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc(SC(C)C)n1-c1ccccc1 12427226 MBTPDISSGMRYRM-UHFFFAOYSA-N 458.609 3.764 0 40 JHAB COC(=O)c1ccc(COC(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)cc1 12529119 WXJPONVWDAEDFW-UHFFFAOYSA-N 479.485 3.865 0 40 JHAB Cc1cc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)n2)no1 12638794 JFLDYZOHWQHMHC-UHFFFAOYSA-N 459.510 3.825 0 40 JHAB COC(=O)CCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1 12765748 OGDJSXNLYIVZIG-UHFFFAOYSA-N 480.011 3.879 0 40 JHAB C[C@H](Sc1nc(CC2CCCC2)n[nH]1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 12768906 GEHMGJBOXKATRH-LBPRGKRZSA-N 472.036 3.560 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1cccc(I)c1 12776637 UUSAVVSAQYCCPL-UHFFFAOYSA-N 479.343 3.970 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 12854842 YWWRNXRHPTYGCB-WNSKOXEYSA-N 496.530 3.629 0 40 JHAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1=NN(c2cccc(C)c2)C(=O)CC1 12913856 KHAGPJDETIWQBW-UHFFFAOYSA-N 465.941 3.807 0 40 JHAB COc1cc(/C=C/C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc(OC)c1 13007038 OUEAGPOTDOBWBG-BQYQJAHWSA-N 456.564 3.768 0 40 JHAB CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13084947 IHMZBLMGAXLDQC-JOCHJYFZSA-N 456.974 3.508 0 40 JHAB CC[C@H](C)N(C(=O)COc1ccc2cc(Br)ccc2c1)[C@H]1CCS(=O)(=O)C1 13096557 LEDLBVDGYHBBSD-KSSFIOAISA-N 454.386 3.795 0 40 JHAB CCOc1c(Br)cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC 13112567 BFPCEKLVNYSLAT-UHFFFAOYSA-N 483.384 3.893 0 40 JHAB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)c2Cl)cc1 13141824 ATEOEZRSDSEGII-UHFFFAOYSA-N 453.882 3.572 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCN(c2cccc(OC)c2)CC1 13504206 NZPJJUHXDBMHNM-XMMPIXPASA-N 480.613 3.756 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1 13504939 KYWVPPGGMLLTEI-SANMLTNESA-N 454.578 3.950 0 40 JHAB Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1 13505829 GTAAMJISETXDKO-NLFFAJNJSA-N 494.548 3.673 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13513301 VBUCAXWMOKTTLE-XPNTWCBSSA-N 492.459 3.592 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CC[C@H]1Cc2ccccc2NC1=O 14167262 WCBWYUSCADHFRR-IBGZPJMESA-N 485.606 3.790 0 40 JHAB COCCNC(=O)c1c(NC(=O)CN2CCC(c3nc4ccccc4o3)CC2)sc2c1CCCC2 14183423 KFAXWQCXQXGWIC-UHFFFAOYSA-N 496.633 3.962 0 40 JHAB Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1S(=O)(=O)Nc1ccc(F)cc1 14237640 KLWDJLLEZHXVOZ-UHFFFAOYSA-N 482.541 3.561 0 40 JHAB CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cc(C)cc(C)c4)CO[C@H]23)c1 15709190 MPRFNRSTWNAXHI-DXBBTUNJSA-N 469.563 3.576 0 40 JHAB biogenic,in-vitro O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 15766502 XSEAKTDRXMVTJX-UHFFFAOYSA-N 471.579 3.585 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)n1 15882864 CSAOPBSQBOJWKG-UHFFFAOYSA-N 465.453 3.730 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(C)(=O)=O 16226945 PRLZVTWPQMMBCC-UHFFFAOYSA-N 450.988 3.596 0 40 JHAB COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 16954177 ARTAZPGBZRTCGH-UHFFFAOYSA-N 480.830 3.815 0 40 JHAB Cc1ccccc1CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(C)(=O)=O 19897193 VPSAYOJRKWGYAJ-UHFFFAOYSA-N 477.630 3.919 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)c(Cl)c1 20037822 LTURTSITPSZQNQ-UHFFFAOYSA-N 450.944 3.695 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 20150793 PJMDWFBVLPZOAQ-MTPWMDRRSA-N 462.546 3.750 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 21209426 GWNYZLVWQQXVBQ-QHCPKHFHSA-N 459.506 3.769 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430039 MQQWDHFTDLOPKK-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB Cc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22928612 ROLANKIXEWZQRE-VWLOTQADSA-N 460.582 3.733 0 40 JHAB COc1cc(Cl)c(NC(=O)[C@@H](CCSC)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1OC 23054270 RGSICRRSBHABKJ-DVOMOZLQSA-N 454.976 3.593 0 40 JHAB COc1ccc(CN2CCN(Cn3nc(-c4ccccc4F)n(C)c3=S)CC2)cc1OC 23256869 URXJURSQOUDEJK-UHFFFAOYSA-N 457.575 3.550 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1C 26865121 YQBRZOWDRSYCTE-MRXNPFEDSA-N 478.515 3.680 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccn(COc2ccc(F)cc2)n1 27972451 UBDAXBMANCYYTM-UHFFFAOYSA-N 473.511 3.568 0 40 JHAB Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1 29379616 RVQPWBSXPNXSOW-UHFFFAOYSA-N 499.555 3.636 0 40 JHAB Nc1nc(CN2CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)nc2ccccc12 29862839 WSWZDLFMXWLESP-RUZDIDTESA-N 493.567 3.624 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl 30754102 UHFLSRJJWJYBEA-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 32640125 SHCFCNCSMXLZJZ-MSOLQXFVSA-N 464.012 3.670 0 40 JHAB Nc1nc(COC(=O)c2ccccc2OC[C@@H]2CCCO2)nc(Nc2ccc(Cl)cc2)n1 32854406 ULTUCTOPOBXDFL-INIZCTEOSA-N 455.902 3.766 0 40 JHAB COc1ccc(CCC(=O)Nc2ccc(-c3c4c(O)n[nH]c(=O)c4c4n3CCC4)cc2)cc1OC 32925877 CMSXOFCBKYDRBX-UHFFFAOYSA-N 474.517 3.632 0 40 JHAB CCOC(=O)c1cc(CC)sc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 32988004 GBVHQOOIESJZHR-UHFFFAOYSA-N 456.611 3.588 0 40 JHAB COc1cc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccccc2)cc(OC)c1OC 33141782 JQSLPCZTROUYIP-UHFFFAOYSA-N 462.549 3.851 0 40 JHAB COc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)c(C)o1 33291807 MHYMARKLBXQNMA-UHFFFAOYSA-N 456.865 3.925 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc4ccccc4o3)C2=O)cc1OC 33467001 PHKWALKAQMAELH-UDWIEESQSA-N 452.488 3.916 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3c(C)cccc3C)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41024961 IURAENBDTYBJHP-LJQANCHMSA-N 469.563 3.553 0 40 JHAB CCOc1ccccc1C(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1OC 41089537 OACHYHZLUDTALN-UHFFFAOYSA-N 477.473 3.613 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415605 UUYMLEXBMUWXCA-DEOSSOPVSA-N 451.542 3.952 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NCc1ccc(Cl)cc1 57491928 QOFASFQQIOMTOA-UHFFFAOYSA-N 460.342 3.837 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 59427869 ZMUURJBUXHTIIZ-CNSVBDKNSA-N 497.414 3.869 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O 62602535 MYGDAPUNNVWZPP-URXIRXLPSA-N 474.753 3.856 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1Cl 67218827 XCEYVTNIROHOBP-UHFFFAOYSA-N 490.907 3.822 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 79214556 WEWBDDUPEVBKNW-FQEVSTJZSA-N 494.617 3.788 0 40 JHAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 89574049 ADSQPMCXCXJWQF-LJQANCHMSA-N 467.566 3.826 0 40 JHAB O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3cc(F)ccc23)CC1)c1ccc(F)cc1 95948812 MVDXDCRZRVNYRP-UHFFFAOYSA-N 472.439 3.874 0 40 JHAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1occc1CN1CCOCC1 97173623 ADMFHLHXQAWXDD-UHFFFAOYSA-N 460.578 3.686 0 40 JHAB CC(=O)c1cccc(NC(=O)C(=O)[C@H](C(=O)c2ccccc2F)[C@H]2OC(=O)c3ccccc32)c1 102987142 TWACPZUQKAKMOC-URXFXBBRSA-N 459.429 3.947 0 40 JHAB CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1 208012575 QLPHOXTXAKOFMU-NVXWUHKLSA-N 462.602 3.698 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)COc2ccccc2)cc1OC 223092605 UAXPBKHWKAAHES-VKZJTJHYSA-N 450.491 3.651 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223663763 YDOPMSHMLLYPSV-QHCPKHFHSA-N 493.604 3.794 0 40 JHAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 223842733 VCMBYXIPDKDNES-SFHVURJKSA-N 486.615 3.547 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 224085497 KBNLZTOOMCXEFE-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB C[C@H](CNC(=O)c1ccc(CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1)c1ccccc1 224817914 WTBXTWCCKFWFGQ-LJQANCHMSA-N 480.586 3.958 0 40 JHAB COc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)cc2)cc1 224864278 ARNQUVCTVZJABO-XMSCMFJESA-N 450.491 3.651 0 40 JHAB O=c1sc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)ccc2n1Cc1ccccc1 225018988 ZJYZXIQAAMMFOT-UHFFFAOYSA-N 481.599 3.749 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225246933 CGMDYUKFFZUDIH-QFIPXVFZSA-N 494.057 3.603 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1F 257203831 ARWADWMNHSKUOQ-AREMUKBSSA-N 488.531 3.524 0 40 JHAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3ccccc3OCCN3CCCC3)CC2)n1 257282199 OSVDVNUTMPFYSD-UHFFFAOYSA-N 465.642 3.515 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)cc1 257297799 RIVRDDRVJAWUJB-HXUWFJFHSA-N 457.534 3.813 0 40 JHAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)CO2 257324960 WQXSOVJVDZIGSM-SANMLTNESA-N 457.534 3.649 0 40 JHAB CC(C)(C)c1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)[nH]n1 257328931 XHQYOBJAXBXVPP-UWJYYQICSA-N 489.016 3.519 0 40 JHAB CN([C@H](C(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1)S(C)(=O)=O 260845744 XJLZNXLMSHNQMF-SFHVURJKSA-N 461.436 3.976 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260933969 XKAAZDUXCYZEMB-LJQANCHMSA-N 494.057 3.604 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)c1 408556345 HVNYPBGGKBLMOR-UHFFFAOYSA-N 460.483 3.905 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O 408645016 JLMDSSHXSKMOKN-ZDUSSCGKSA-N 451.306 3.845 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408647753 XJNRGPVTRVOPLY-IWMITWMQSA-N 464.905 3.754 0 40 JHAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1 408664491 QZWNJSFLQUVDRS-UHFFFAOYSA-N 461.312 3.861 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1C 408674030 YEZHIWGKTSJZOZ-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@@H]2Oc3ccc(Cl)cc3NC2=O)cc1 408971856 RBLWECSCXTWHTD-NRFANRHFSA-N 467.909 3.994 0 40 JHAB COc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 409191299 UXKDMKDCOJARGO-MHWRWJLKSA-N 479.441 3.878 0 40 JHAB CCN1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 409388649 NBJACDQWFDIRGT-UHFFFAOYSA-N 484.449 3.657 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3coc(C)n3)CCO2)C1=O 643557409 VPUUYYOHBICSAI-SANMLTNESA-N 469.582 3.628 0 40 JHAB CC(=O)N1CC(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)C1 643568088 JAGDCHPNNGDSOQ-UHFFFAOYSA-N 499.453 3.574 0 40 JHAB COc1ccccc1CNC(=O)c1cccc(-n2c(N3CCCC3)nc3ccccc3c2=O)c1 1889151708 CMRJVTKTQBNTRI-UHFFFAOYSA-N 454.530 3.925 0 40 JHAB O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056226746 YXFFXTYQKDRHDC-UNMCSNQZSA-N 470.438 3.660 0 40 JHAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 895728 SACMRNRBMIFPHJ-HXUWFJFHSA-N 485.581 3.740 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2c(F)cccc2Cl)cc1 1093796 LJBXMWCIIAUXDI-UHFFFAOYSA-N 461.946 3.690 0 40 JHAB CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2095233 BJAVXQJZSFDMRW-BTYIYWSLSA-N 462.502 3.725 0 40 JHAB biogenic Cc1cc(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(C)n1Cc1cccs1 2661954 RRXPKQAWEQCGEL-HXUWFJFHSA-N 450.560 3.989 0 40 JHAB CCS(=O)(=O)N1CCC[C@@H](c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)C1 2730142 BNLCFDHCNHUCJK-CYBMUJFWSA-N 485.010 3.848 0 40 JHAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 3249939 RIOVGEPTQSKXFX-HNNXBMFYSA-N 464.971 3.871 0 40 JHAB CC(=O)c1cc(Br)cc(Br)c1OCC(=O)NCc1ccc2c(c1)OCO2 3398355 DGILSOQEWABLMJ-UHFFFAOYSA-N 485.128 3.838 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)n1 3408593 HQOIOGTWEHICCV-UHFFFAOYSA-N 459.959 3.598 0 40 JHAB Cc1cc(C)cc(-n2c(S[C@H](C)C(=O)NC(N)=O)nnc2-c2ccc(Br)cc2)c1 3482755 YZYKXCVBHJGDRH-CYBMUJFWSA-N 474.384 3.989 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4OC)c3)nn12 4125356 WQMJVGDHUIHYRP-UHFFFAOYSA-N 452.565 3.859 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 4388509 WSAAEMDORUFOAN-XMMPIXPASA-N 489.532 3.832 0 40 JHAB Cn1c(=O)c2c(nc3n(-c4ccc(OC(F)(F)Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O 8743673 RFKKZSIOSLFSIZ-UHFFFAOYSA-N 471.851 3.511 0 40 JHAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCNC(=O)c4ccncc4)c(C)c3cc2c1C 8765222 BBCPDGJHCQXTKS-UHFFFAOYSA-N 461.518 3.647 0 40 JHAB biogenic COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccs2)N3)cc1 8868370 CXFYFVASHPDLBD-UHFFFAOYSA-N 490.385 3.788 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@@]23C(=O)Nc2ccc(C)cc23)c1 8972284 JVHZBBCMKZLDJA-PQNFPLSNSA-N 455.580 3.530 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 9356133 LYQBTNUHFDKFQO-OAHLLOKOSA-N 486.421 3.505 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 9376679 ZVJHDZIAVOIQAW-NRFANRHFSA-N 493.585 3.673 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCS(=O)(=O)c3ccccc3)c2)cc1 9439320 MKLOCFKBKZZVHH-UHFFFAOYSA-N 488.587 3.607 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 9446527 FWRPBPLRTMIEGN-QFBILLFUSA-N 464.609 3.530 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 9562235 VKKTXSYFKJVPLW-QFIPXVFZSA-N 467.522 3.538 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCc1ccccc1 9720875 BFCBGTCXFQJNNM-UHFFFAOYSA-N 487.419 3.999 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3cccs3)n2-c2ccccc2OC)NC(=O)N[C@@H]1C 9962723 ISXNJIIKYUQQPC-CYBMUJFWSA-N 485.591 3.615 0 40 JHAB C[C@@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)c(Cl)c1 10279117 BWAQLLNZZLCXJY-GFCCVEGCSA-N 478.423 3.636 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Nc4ccc(N5CCOCC5)nc4)c23)C1 10643182 PVRMPNOYGGIOOD-KRWDZBQOSA-N 480.638 3.624 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 10905068 TWPPEENWJLBFCQ-UHFFFAOYSA-N 480.634 3.582 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 11904812 GWBSZOBTGPHXFT-UHFFFAOYSA-N 496.916 3.843 0 40 JHAB COc1ccc(Nc2ccc(NC(=O)c3cc(OC)c(OCC(N)=O)c(OC)c3)cc2)cc1 12549528 QXWQAJPOWBVSCG-UHFFFAOYSA-N 451.479 3.572 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)c2)c1 12557070 TYMWXYRETQGJPO-UHFFFAOYSA-N 498.605 3.688 0 40 JHAB Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 12632104 YRPOPQDLIXLXJG-UHFFFAOYSA-N 450.560 3.864 0 40 JHAB Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)C(=O)NC2CCCC2)c2cccnc2)o1 12641039 GMUSUBVEZMKZHX-HSZRJFAPSA-N 478.524 3.572 0 40 JHAB CCOc1ccc(-c2nc(NC(=O)CN(C)S(=O)(=O)c3cccs3)sc2C)cc1 12808269 QWDGSEOVTRCQBZ-UHFFFAOYSA-N 451.595 3.838 0 40 JHAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(C)cc1 12921564 IGOGRKWIWBHPPJ-QFIPXVFZSA-N 472.607 3.825 0 40 JHAB C[C@H](O)Cn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccc(Br)cc2c1=O 12986757 MQBISCNQVLXQQR-ZDUSSCGKSA-N 488.407 3.759 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 13843119 KILSKCGTFVHOFJ-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)cc1 14871112 MEEOIUXPMBDLTC-UHFFFAOYSA-N 465.575 3.909 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1 16246385 HHZGOOHMWONHBA-CQSZACIVSA-N 451.928 3.561 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cc2ccccc2o1 16525730 HLKPLVMMUQOBIX-UHFFFAOYSA-N 466.256 3.862 0 40 JHAB COC(=O)c1sccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccccc3)no2)c1=O 16840345 WNGBZXATFKZRDQ-UHFFFAOYSA-N 464.503 3.669 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N(C)C)cc2)cc1 17913427 WIFVUDLLHUSSCS-VWLOTQADSA-N 497.617 3.927 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(Cc2c(F)cccc2Cl)CC1 18266696 AECJNCJEZVOKJO-UHFFFAOYSA-N 490.944 3.694 0 40 JHAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC 19560026 CJDHWSBFULEDGS-AREMUKBSSA-N 476.625 3.583 0 40 JHAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)S(C)(=O)=O 19856993 WZLQCHBDHOZHEL-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB COc1ccc([C@H](CC(=O)N2CCN(c3ccccc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1 19936159 JMUZMEFVMIRCLC-SANMLTNESA-N 493.629 3.796 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1 20038339 DSOZHHPZCISXDP-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 20956651 MLJZZDYGGKCHSR-UHFFFAOYSA-N 452.355 3.636 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3scc(-c4ccccc4)c3c(=O)n2C)CC1 21367324 CKYVVHVCDQZHIY-HNNXBMFYSA-N 485.631 3.944 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nccn2-c2ccc(OC)cc2)sc(C(=O)NC)c1C 21492189 ARIRSYAGCPSODZ-UHFFFAOYSA-N 488.591 3.518 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1 22271496 ZVZKOWQOJAHJLD-QFIPXVFZSA-N 460.502 3.892 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(CN2C[C@@H](C)C[C@@H](C)C2)cs1 22876828 WBTWWLSFKIPGAZ-TXEJJXNPSA-N 481.548 3.876 0 40 JHAB COc1cc(Br)c(S(=O)(=O)N(C)CCCOc2cccc(C)c2)cc1OC 23077543 SOSGRNKWALBFTG-UHFFFAOYSA-N 458.374 3.864 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCn3c(=O)n(C)c4ccccc43)ccc2C)c1 23620946 UWWQPYYRISKPLT-UHFFFAOYSA-N 478.574 3.786 0 40 JHAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)CSc2nncn2-c2ccccc2)CC1 28441535 BXPLRCHKXUPYIE-QGZVFWFLSA-N 464.620 3.875 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2Cl)cc1 32631639 DMWORWAYTPDDEI-UHFFFAOYSA-N 450.685 3.704 0 40 JHAB COc1ccccc1N1C(SCc2ccc(Br)cc2F)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640896 CEDDNCMVIAXYJI-WBVHZDCISA-N 485.400 3.872 0 40 JHAB CCOc1ccc(NC(=O)COc2cccc(N(CC)CC)c2)cc1S(=O)(=O)N(CC)CC 32745080 GHHMBWOBWGFFPX-UHFFFAOYSA-N 477.627 3.980 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCc2nc3ccccc3n2C(F)F)C(C)C)c1 32885677 NDZGMQKNZFSTPV-HXUWFJFHSA-N 461.465 3.946 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)sc(C)c1-c1ccccc1 32910665 GRZZQIPUFDFJRA-HSZRJFAPSA-N 455.536 3.559 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4ccc(OC)cc4s3)c2)CC1 32973908 QXZRHABEYZNMDQ-UHFFFAOYSA-N 495.026 3.537 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C 33407308 AIEZBRJHPFQSNQ-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 33806897 RYQLVAUCYLYZON-MTJSOVHGSA-N 498.495 3.821 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(-c2c(OC)c(C(=O)N(C)C)cn2C)n3C)cc1 36370026 MVJWLQXNDYWLDA-UHFFFAOYSA-N 461.522 3.550 0 40 JHAB biogenic O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 36806589 UHUGLFDWFZBDEW-UHFFFAOYSA-N 486.406 3.794 0 40 JHAB CCOc1cccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(F)cc5)c(=O)[nH]c4c3)n2)c1 38487740 CWWWJEUIIOIPNC-UHFFFAOYSA-N 458.449 3.993 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1 40399393 BWYAXPJARUVVJB-AWEZNQCLSA-N 488.729 3.994 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cc(C)cc(C)c2)cc1OC 44802904 LLSSARFXHHOKIG-UHFFFAOYSA-N 498.557 3.853 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3CC)c2=O)cc1 57428066 MHQPGLSESCQZBB-UHFFFAOYSA-N 463.559 3.873 0 40 JHAB Cc1cc(=O)c(C(=O)NCC(=O)Nc2ccc(Cl)cc2)nn1-c1ccccc1C(F)(F)F 59988289 YCXRBCHOGQPJMZ-UHFFFAOYSA-N 464.831 3.582 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)c(N(Cc2ccc(C)cc2)C(C)=O)nc2ccccc21 64791359 DFEHSRVMPBIRGQ-UHFFFAOYSA-N 470.529 3.905 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccncc1 205809989 YILGFAARKBEOQE-KGENOOAVSA-N 467.547 3.718 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223052336 ZHECNIMORDOWCU-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223181189 QYYIYMAHESYCFA-LJQANCHMSA-N 494.057 3.603 0 40 JHAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196569 MQHYCWGFXQSEHD-IZZNHLLZSA-N 491.661 3.966 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 223586059 WTNQLIJHFZSAHT-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223596686 VGPRVFLEBSDRRR-JOCHJYFZSA-N 493.629 3.744 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1C 223954783 RDPZSGKZFCSZMP-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 224333262 GCHGSSMWOIFEMX-UHFFFAOYSA-N 499.054 3.707 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1cccc(Br)c1 224673766 BUZZZTIGYJSWSF-UHFFFAOYSA-N 489.819 3.844 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)s2)cc1 224840949 DQVKTYVPMNUSKY-HNNXBMFYSA-N 460.581 3.624 0 40 JHAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225757761 WZMFYSWYWSRRHV-OAQYLSRUSA-N 483.005 3.888 0 40 JHAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)c2)n1 226062653 CJAIVXRGGBDDRW-UHFFFAOYSA-N 498.580 3.847 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(Cc4ccccc4OCC(=O)O)C[C@H]3C[C@H]21 257272307 NBXICJYUOAOVKG-NAOSLSSXSA-N 453.535 3.995 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)c2ccccc21 257275767 NQULNTPMJMCUTP-OAQYLSRUSA-N 450.926 3.936 0 40 JHAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CCN2C)c1 257310607 UFWLCMVQLMFNQG-RUZDIDTESA-N 458.562 3.766 0 40 JHAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)CO2 257324959 WQXSOVJVDZIGSM-AREMUKBSSA-N 457.534 3.649 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)cc1NCc1cccnc1 257330515 XOSWBJCHUDKLCJ-QHCPKHFHSA-N 455.562 3.981 0 40 JHAB CC[C@@H](C)NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408595180 UDESHFVHIQGRTF-OAHLLOKOSA-N 454.976 3.776 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)Cc2ccccc2)cc1C 408607375 KIGPZTSIHOGVED-UHFFFAOYSA-N 481.574 3.792 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O 408645073 UHKRZKQXYIUDCK-YMWNQBDRSA-N 472.541 3.743 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408658315 ILNRDUGEVLTMQQ-HNBCFHINSA-N 494.975 3.773 0 40 JHAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408667159 QJMZBMSRRMUOMV-YUXAGFNASA-N 458.514 3.718 0 40 JHAB Cc1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408668137 UVOWAYLXVMDEEW-RFGCRWLXSA-N 494.547 3.757 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408832957 RAEBYHRQTIFSAF-XOYGFPHKSA-N 480.561 3.725 0 40 JHAB CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OCC 409009914 AMIZBNLMBOBSMK-LICLKQGHSA-N 489.322 3.887 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 409267647 VJEZSVVTRXUOCZ-UHFFFAOYSA-N 452.532 3.544 0 40 JHAB O=C(NC[C@H](O)COc1ccc(C(F)(F)F)cc1)N[C@H](c1ccccc1)c1nccs1 510593682 AGOWQSJFWCIGKZ-FUHWJXTLSA-N 451.470 3.990 0 40 JHAB C[C@@]1(O)CCN(Cc2ccc3c(c2)OCO3)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 514289792 FTLMZNXUFRRTRB-SONWIMMPSA-N 450.560 3.973 0 40 JHAB biogenic,in-vitro CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCn2ccnc2)Cc2ccccc21 643553290 JKOCHZCLSUSLLX-UHFFFAOYSA-N 459.594 3.561 0 40 JHAB Cn1cnc(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)c1 643571680 OYUKDLJELRDCKH-NRFANRHFSA-N 480.609 3.527 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3cccc4nsnc34)cc2c1 918066 NUOSVPFTXZLRDF-UHFFFAOYSA-N 492.582 3.933 0 40 JHAB O=C(c1cc2ccccc2cc1OC[C@H](O)CN1C(=O)c2ccccc2C1=O)N1CCCCC1 1000333 TVNBLNWIWAMNBR-HXUWFJFHSA-N 458.514 3.502 0 40 JHAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1 3256634 DBYPHKDTAQWZTO-UHFFFAOYSA-N 468.556 3.646 0 40 JHAB Cc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2n1 3310491 LVXOIHNEYGLYJN-UHFFFAOYSA-N 452.532 3.758 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3431032 LNBLFUCCSMSIGF-UHFFFAOYSA-N 491.009 3.646 0 40 JHAB COc1ccc(NC(=O)[C@H](C(C)C)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 3771362 SLGFIAJXEMJPCG-SANMLTNESA-N 499.567 3.917 0 40 JHAB CC1=C(C(N)=O)[C@@H](c2cccc(Br)c2)N2NC(SCc3ccccc3F)=NC2=N1 4574840 QNJDIVPSDREHIC-QGZVFWFLSA-N 474.359 3.868 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 6245290 QBPFIRQHWBQZAY-SFHVURJKSA-N 482.558 3.920 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1 6501418 MXXADCUCUASKJG-JOCHJYFZSA-N 482.535 3.879 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 8772705 GHCDJJAKWUQXOS-UHFFFAOYSA-N 480.542 3.846 0 40 JHAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 8918834 NJPFSKZJMYQZHA-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 8995101 JHPBCQRWOGJZDN-MHZLTWQESA-N 488.588 3.641 0 40 JHAB O=C1[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 8995138 BALSSSKUZWURQG-DELVEFKNSA-N 498.489 3.614 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9095172 VSQGBSZJLXNBKD-MHZLTWQESA-N 483.524 3.678 0 40 JHAB O=C(COC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9138714 ROXSDAJQPOHQFS-UHFFFAOYSA-N 456.973 3.762 0 40 JHAB Cc1ccc(NC(=O)c2sc3nc(CSc4nnc(C)n4C)[nH]c(=O)c3c2C)c(C)c1 9217682 FRARIDYGUKMRNP-UHFFFAOYSA-N 454.581 3.891 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc2)c1 9315632 QYHXAXPCDDECGX-HSZRJFAPSA-N 459.546 3.717 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@@H]3COc4ccccc4O3)o2)cc1 9427991 VEMUVVFQSCQHBE-NRFANRHFSA-N 492.513 3.660 0 40 JHAB COc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)[C@@H]2CCS(=O)(=O)C2)cc1OC 9458933 ICMQMVBEWCZXDM-GOSISDBHSA-N 457.548 3.896 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)Nc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 9471109 MQRVNHBIAURXSC-GOSISDBHSA-N 453.564 3.608 0 40 JHAB C[C@@H](C(=O)N1CCc2ccccc2C1)N1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9494293 UMCIFSVXEUQCDA-WTYVLRPYSA-N 453.542 3.650 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9587608 WZDBFQCEBUMVMW-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 10021006 MWRSMLBFQACIGB-GFCCVEGCSA-N 455.001 3.818 0 40 JHAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 10110983 MBGSSQFWBMUURN-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB CCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(OC)cc2)n1 10186317 LRQAFSURWOXENQ-JOCHJYFZSA-N 478.574 3.820 0 40 JHAB O=C(CSc1nc(=O)n(Cc2cccs2)c2c1CCCC2)Nc1ccc2c(c1)OCCO2 10186724 AKYPXYXDWANAJD-UHFFFAOYSA-N 469.588 3.734 0 40 JHAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 10213579 DTSJIFLDHRETEW-UHFFFAOYSA-N 477.542 3.622 0 40 JHAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc(F)c(Cl)c1 10272422 VYTNCDDDEKIDAJ-UHFFFAOYSA-N 488.349 3.779 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1cc(OC)c2c(c1)OCO2 10354800 SDJGIUNRJQKFRQ-FQEVSTJZSA-N 456.520 3.705 0 40 JHAB COc1cc2ncn(CCCC(=O)N[C@@H]3CCSc4c(F)cccc43)c(=O)c2cc1OC 10765405 UIBZBEZGJBVFOJ-QGZVFWFLSA-N 457.527 3.686 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(OC(F)(F)F)cc4)cnc32)cc1C 11758434 CRZNPMBUIVNNAS-UHFFFAOYSA-N 457.412 3.736 0 40 JHAB COc1cc(-c2nnc(CSc3nc4c(OC)ccc(OC)c4[nH]3)o2)cc(OC)c1OC 12420205 HNFOLKWEOJFYMH-UHFFFAOYSA-N 458.496 3.948 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCC[C@@H](C)C3)cc2c1 12466187 JGWYDEYGIZZFEH-HOYKHHGWSA-N 458.566 3.783 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12486940 DRBMHIKXLPQZNS-AREMUKBSSA-N 485.540 3.731 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 12605619 MBKODTFJEYBAJL-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB CCN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 12654900 LMLUKBHCUSYXRA-UHFFFAOYSA-N 476.986 3.839 0 40 JHAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(F)cc1 12694106 NFCWPKXIEBWKTI-YWZLYKJASA-N 468.554 3.739 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 12694288 ZRWHBTONCAVWFY-NTKDMRAZSA-N 479.602 3.986 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2csc(COc3ccc(F)cc3)n2)C1=O 12742259 JKRMNRBZHWWAKV-JOCHJYFZSA-N 455.467 3.557 0 40 JHAB COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)N(C)C)c1 12787214 SXIRQCGYAAZICN-SANMLTNESA-N 493.629 3.869 0 40 JHAB Cc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1I 12814390 XPLNBEIUQYZZBO-UHFFFAOYSA-N 470.332 3.564 0 40 JHAB CCOC(=O)C1=C(CSc2nc(/C=C/c3ccccc3)n[nH]2)NC(=O)N[C@@H]1c1ccc(OC)cc1 12835301 XZWNYVACCGBDFN-UBLKFNIESA-N 491.573 3.947 0 40 JHAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)o2)cc1 12852498 YTYCFPHEYYRGOK-SFHVURJKSA-N 489.619 3.935 0 40 JHAB CC(C)C[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCOCC1 12864266 OIVVYEAHPSPYSE-OAQYLSRUSA-N 480.030 3.618 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(NC(=O)Cc3coc4cc5c(cc34)CCC5)c2)CC1 12928900 NNTFODXQSMJPFD-UHFFFAOYSA-N 488.009 3.692 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1 12980022 NQATXDHQMGLWOX-AWEZNQCLSA-N 496.010 3.711 0 40 JHAB O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13303083 OFHDEWQZZWMQPN-UHFFFAOYSA-N 467.569 3.997 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501599 LNBOWSIILNWXMY-UHFFFAOYSA-N 450.564 3.774 0 40 JHAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 13504048 QHPJNOIHXMVSGG-JOCHJYFZSA-N 484.576 3.505 0 40 JHAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508613 VGELSIGYNYPTJO-QFIPXVFZSA-N 483.981 3.683 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCc4ccccc4C2)cn3C2CC2)CC1 13733422 BBFZPFLAQUSPLY-UHFFFAOYSA-N 474.580 3.816 0 40 JHAB O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC1(CO2)C[C@H]2C=C[C@@H]1C2 15219310 XZROUEURKQNBEF-QXZXFLCZSA-N 457.574 3.595 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc2)C1 15943614 LUIBHOWWWRTWEU-MRUHUIDDSA-N 473.620 3.795 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)CC2)c1C 16644400 WDOPZWFEPGEFBL-UHFFFAOYSA-N 460.555 3.643 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)CC2=O)cc1Cl 18047996 LMPAARUPTGHFKP-WBVHZDCISA-N 468.941 3.773 0 40 JHAB COc1ccc(CNCNC[C@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC 19328654 MBIMZLTYUHQLCC-YIXXDRMTSA-N 456.627 3.767 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20012638 WNBFDEBBBNRSQO-UHFFFAOYSA-N 482.602 3.828 0 40 JHAB CCOc1cccc(CNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1 20043183 ZTJKPTKVZUECKW-UHFFFAOYSA-N 493.629 3.522 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccccc2Cl)Oc2ccc(Cl)cc21 20048801 IAINJEOLANCTBP-SFHVURJKSA-N 475.419 3.570 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1 20239227 ZPOUGUVJDBXHDZ-HNNXBMFYSA-N 457.017 3.553 0 40 JHAB COC[C@H](C)NC(=S)Nc1ccc(-c2nc3ccc(NC(=S)N[C@@H](C)COC)cc3[nH]2)cc1 20835409 POACSIVQBCCNPQ-GJZGRUSLSA-N 486.667 3.873 0 40 JHAB O=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)NCCc1ccccc1 21117563 NDEZAZNLBTZTNZ-UHFFFAOYSA-N 465.600 3.844 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCOCC2)cc1Cl 23107679 UBPFTUIEZNTTQK-JOCHJYFZSA-N 467.953 3.630 0 40 JHAB CC(C)c1ccc(CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C2CC2)cc1 24376987 FKTWXKQUDUEZBB-UHFFFAOYSA-N 497.661 3.614 0 40 JHAB O=C(Nc1ccccc1N1CCc2ccccc2C1)c1cccc(S(=O)(=O)N2CCOCC2)c1 25798342 JSIFZEPYHWCJBK-UHFFFAOYSA-N 477.586 3.523 0 40 JHAB CCOC(=O)C1=C(CN2CCN(Cc3ccc(F)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 28631959 AZLVOQPLQTYSJF-RUZDIDTESA-N 480.584 3.547 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)c1 32126874 JNDKETGJMOIQSA-UHFFFAOYSA-N 452.565 3.995 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 33936981 VUUBSPMEXPGBDN-NOZRDPDXSA-N 488.592 3.856 0 40 JHAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCC(c3nc4ccccc4o3)CC1)cn2CC(=O)O 36357953 IXMBKDLQOYURHN-HSZRJFAPSA-N 463.490 3.881 0 40 JHAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(OC)c(OC)c4)cnc23)cc1 38487111 VKEYAZCBTOCICM-UHFFFAOYSA-N 451.504 3.790 0 40 JHAB Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCN2CCOCC2)c1C 40146088 FVEHKGMACNGZGZ-UHFFFAOYSA-N 472.636 3.528 0 40 JHAB O=C(Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1)c1cc(-c2cccs2)on1 41155067 ILJHHYUCNCDCDU-OAHLLOKOSA-N 454.533 3.879 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 44838798 WXCXJZUGHXLQCE-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2CCN(Cc3cscn3)CC2)c(Br)c1 48263688 ZSMSMHMSQMRMJY-UHFFFAOYSA-N 488.249 3.733 0 40 JHAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)Nc1cc(Cl)cc(Cl)c1 57507149 LZKUNPONCWQSJT-UHFFFAOYSA-N 456.380 3.961 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 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3.925 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224153723 USOGYKAMLGDLEM-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 224509919 JUXSZKYTJKAUCA-HSZRJFAPSA-N 457.640 3.760 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224641763 VKVOXLZHEHMWSO-DEOSSOPVSA-N 487.666 3.649 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224760705 SKQUFCQOYBXTLJ-UHFFFAOYSA-N 469.003 3.652 0 40 JHAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(OC)c(OC)c1 224880645 IDZFOAKXWUONJP-NRFANRHFSA-N 490.622 3.697 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224965643 IOBWXBNBQNECRL-DEOSSOPVSA-N 477.605 3.685 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225025040 ZVSWSPLJJHJPPL-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 225466133 ROPNEIXFRDNWQX-UHFFFAOYSA-N 467.591 3.849 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 226026975 XTQNZTNIEWAQBF-UHFFFAOYSA-N 484.549 3.761 0 40 JHAB NC(=O)COc1ccc(OCc2ccccc2)cc1CN1CC[C@H](O)[C@@H](Oc2cccc(F)c2)CC1 257240423 HTLFUOUSHPOKNS-BDYUSTAISA-N 494.563 3.673 0 40 JHAB CN(C)CCNC(=O)c1ccc(-c2c[nH]nc2[C@H]2CCCN(CCOCc3ccccc3)C2)cc1 257329370 XJRZUTBERIYRQF-VWLOTQADSA-N 475.637 3.764 0 40 JHAB C[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408670939 XTAFOOLRKHZBKR-JIKSBOAXSA-N 498.510 3.588 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2 408704410 MZLMYCFWINFBMQ-UHFFFAOYSA-N 459.351 3.585 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)c1 409146291 RYTCRRRNKKSJPF-KRWDZBQOSA-N 495.605 3.912 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2CC)cc1 409172300 BXZUZYINAKOMTQ-OALUTQOASA-N 495.649 3.914 0 40 JHAB CCOc1ccc2ccccc2c1[C@@H]1c2c(n(C)c(=O)n(C)c2=O)N=C2c3ccccc3C(=O)[C@@H]21 409331941 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O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccccc1Cc1ccccc1 3440102 SLXVMYAFNWVHSC-UHFFFAOYSA-N 453.498 3.729 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1C 3479525 ADCVHBVEENAOJW-UHFFFAOYSA-N 452.532 3.869 0 40 JHAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N[C@@H]1CCCc2ccccc21 3599313 UOQWHYJYSXSJSE-UFHPHHKVSA-N 453.542 3.870 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)n1 6547335 VNEWRMHSXTZDOI-UHFFFAOYSA-N 497.602 3.840 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2 6551999 LAVBGWSTOQSBDM-UHFFFAOYSA-N 493.614 3.890 0 40 JHAB C[C@]1(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)CC1(Cl)Cl 8779878 ZOYISVCKUIAMRF-MRXNPFEDSA-N 455.260 3.608 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1ccc(-c2ccccc2F)o1 8965842 MWMIOVGXXIXATA-GOSISDBHSA-N 473.570 3.850 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC 9052445 HQBQXXIYMXDYHR-DEOSSOPVSA-N 498.535 3.622 0 40 JHAB C[C@@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9192857 LUUZFGNRTFZTRZ-CQSZACIVSA-N 453.905 3.525 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)c1 9199627 OFPBBTITWJZPGN-MRXNPFEDSA-N 452.536 3.945 0 40 JHAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Sc2nc3ccccc3[nH]2)cc1 9283329 TXPFTZNGMOHINF-UHFFFAOYSA-N 477.571 3.781 0 40 JHAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1 9292810 FKTPDZGYAZPKFU-QGZVFWFLSA-N 463.969 3.971 0 40 JHAB NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9404875 OAQZGXKYOMWSGL-UHFFFAOYSA-N 461.499 3.535 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)OCC(=O)N3CCCCC3)cc2)cc1 9437824 KALOFCCURJPLOU-UHFFFAOYSA-N 472.607 3.632 0 40 JHAB COc1cccc(NC(=O)COC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c1 9440453 WACYSWUOBFKKFU-QFIPXVFZSA-N 463.490 3.769 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C(=O)c4ccccc4)cc3)CC2)c1 9457639 CEXZIYMQEQYCKS-UHFFFAOYSA-N 462.571 3.681 0 40 JHAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 9460416 LQKAGURBGJMBSF-UHFFFAOYSA-N 479.986 3.834 0 40 JHAB O=C1CCCN1C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1 9495148 IATWIAPHZVAYAK-UHFFFAOYSA-N 456.955 3.800 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9789663 QFJZZQOFZNOSTF-XMMPIXPASA-N 481.618 3.787 0 40 JHAB COc1ccc([C@H](NC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)C(C)C)cc1 9868821 DMMPFSUKJHJVHJ-HXUWFJFHSA-N 451.614 3.606 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1)C(=O)N(C)c1ccccc1 9882376 MCBCTGFAIOURKA-QRVBRYPASA-N 458.580 3.562 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4s3)CC2)cc1 10286144 MTOPQDUZLDRSHD-UHFFFAOYSA-N 471.604 3.558 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10334039 NKEIXZILHWTHAK-MRXNPFEDSA-N 466.003 3.924 0 40 JHAB COc1ccc2c(c1)CCCN2C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1 10542529 CZIIXGBBVHFLPS-UHFFFAOYSA-N 457.596 3.529 0 40 JHAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 11244731 ZKBPBFHOIFIERZ-DUXBZUBYSA-N 477.598 3.944 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1 11750038 PCKGGVOZIYUFQU-UHFFFAOYSA-N 450.560 3.982 0 40 JHAB COC(=O)C1=C(C)Nc2sc(C(=O)Nc3cc(C)on3)c(N)c2[C@@H]1c1ccc(C(=O)OC)cc1 12446706 KZMYTEVLTWEMOF-MRXNPFEDSA-N 482.518 3.670 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nnc2N2CCOCC2)c1 12642403 NQRJWNGJOZXDAI-IRLDBZIGSA-N 469.655 3.940 0 40 JHAB CC(C)Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12749623 YSJANYXSMWKYRA-LJQANCHMSA-N 486.634 3.934 0 40 JHAB COc1ccc(-c2csc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)n2)cc1 12766276 OPQSGSHWEMAIFV-QGZVFWFLSA-N 487.603 3.867 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)c1 12814515 DZIDPJNWGNCBAN-IBGZPJMESA-N 464.971 3.775 0 40 JHAB COc1cc(Br)c(CC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1OC 12869668 BMASPSLKXWKCRF-CQSZACIVSA-N 459.344 3.809 0 40 JHAB O=C(CNC(=O)c1ccccc1Br)NCCSc1ccc(Br)cc1 12877254 PLJBBOVQDBNRBI-UHFFFAOYSA-N 472.202 3.850 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)c(C)c1 12945493 QHUXZOZHFDXJKV-RJJVWVDVSA-N 478.655 3.577 0 40 JHAB C[C@H](C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 13041388 BJJWBSIOLYPSSK-QGZVFWFLSA-N 464.031 3.971 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2cc1C(C)C 13061328 GNGXZJOYNWEXQZ-UHFFFAOYSA-N 454.592 3.872 0 40 JHAB Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cnn(-c3ccccc3)c2n1 13120703 STCFIFMNZMGUBO-UHFFFAOYSA-N 485.573 3.653 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccnc1Cl 13129603 IJQPYKMORLIQLV-UHFFFAOYSA-N 485.949 3.672 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506787 CDFUUBCLYDDUEC-XMMPIXPASA-N 463.509 3.982 0 40 JHAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc(C)c1Br 13683738 OZHVXHPDSJLEGE-INIZCTEOSA-N 461.356 3.992 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1 14154894 ATLNTQQWOJJXBA-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB O=C(Nc1nnc(-c2ccc(F)cc2)o1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14186641 SVDYWODTMVABQP-UHFFFAOYSA-N 498.458 3.934 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3CCN(c4ccc(C(C)=O)cc4)CC3)n2)cc1 14641684 BFWNDJZWMUSNRK-UHFFFAOYSA-N 450.564 3.782 0 40 JHAB CCc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12 15391693 OIMQDRNXXSMYMQ-UHFFFAOYSA-N 484.647 3.606 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)cc1OC 17011953 GFVJCTBSLHDOEB-UHFFFAOYSA-N 455.478 3.579 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17136061 LOALYGVAYKOELU-UHFFFAOYSA-N 483.532 3.958 0 40 JHAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1 17187009 KMKCFNGPIPLCOE-UHFFFAOYSA-N 470.978 3.989 0 40 JHAB CCOC(=O)CC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1 17296996 SAAPZWICYQCFGE-UHFFFAOYSA-N 496.614 3.560 0 40 JHAB O=C(NCCc1cccs1)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 17909606 YFEDCUMYRFWOET-UHFFFAOYSA-N 471.535 3.914 0 40 JHAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 18707561 AEGCDRZYONKDOS-UHFFFAOYSA-N 465.531 3.657 0 40 JHAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)c1 20007121 YCJNKXKPBDRPQJ-NRFANRHFSA-N 454.548 3.541 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008067 IUMNAIFRSTXHAX-QFIPXVFZSA-N 470.522 3.531 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 20042629 GGMNUPMMOZWCGI-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc21 20428125 RTUQKCAUGOQKCA-XMMPIXPASA-N 498.004 3.881 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccco1)Nc1cccc(C(F)(F)F)c1 20486861 GYUARZNMJODBIG-UHFFFAOYSA-N 461.425 3.577 0 40 JHAB COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc3c(c2)OCO3)c(OC)c1 20617185 VXDIWXIMLZNSPL-SGEDCAFJSA-N 489.484 3.859 0 40 JHAB COc1ccc(-c2nc3ncc4c(=O)n(CCc5cn(C)c6ccccc56)ccc4n3n2)cc1 20676954 IQJWSLTUBMLPDL-UHFFFAOYSA-N 450.502 3.849 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)C1 21522537 ATPDYRGHWDABNC-KRWDZBQOSA-N 484.574 3.864 0 40 JHAB COc1ccc(C(=O)OCC(=O)N(C2=CCCCC2)C2CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 22041849 RKJSCTPCNGRPAZ-SFHVURJKSA-N 490.622 3.864 0 40 JHAB CSc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C(=O)N1CCCCCC1 26120669 XXPQVFLDMBSSLL-UHFFFAOYSA-N 459.593 3.572 0 40 JHAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc(C(C)=O)cc2)CC1 33170198 HELFSNWDJABGFA-UHFFFAOYSA-N 477.590 3.745 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1cc(N2CCC(C(=O)NC3CC3)CC2)ncn1 33312087 KVPWXSWVXNGLPN-UHFFFAOYSA-N 460.003 3.664 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 33750004 GVHPDIXERWTMLY-NVMNQCDNSA-N 490.921 3.575 0 40 JHAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c2=O)c1 38487301 AZMFSMWSDXZMOQ-UHFFFAOYSA-N 468.469 3.596 0 40 JHAB O=c1c2c(-c3ccccc3)n3ncnc3nc2ccn1-c1nc(SCc2ccccc2S)n[nH]1 40372830 QFSRNWSMPIVXMP-UHFFFAOYSA-N 484.570 3.795 0 40 JHAB O=C1C[C@@H](C(=O)NC2CCCCC2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1 40399589 LYFHKWGPIJQAAX-GFCCVEGCSA-N 450.326 3.695 0 40 JHAB O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 45728063 FBWQIENOAJZAIY-UHFFFAOYSA-N 472.467 3.825 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1 57050806 YDEIUWNNQWGBEM-UHFFFAOYSA-N 470.957 3.767 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1 57584912 BJVLHQYCDIPNCW-SQJMNOBHSA-N 472.593 3.922 0 40 JHAB Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1C 57607331 OBHSIQZFEJUGJU-HSZRJFAPSA-N 458.566 3.513 0 40 JHAB C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 58160241 XNPNATOXKDTWJH-NYUWMOHMSA-N 468.406 3.939 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1ccc(Br)cc1F 67217919 JKOXXPVWPWMJJF-UHFFFAOYSA-N 492.301 3.893 0 40 JHAB O=C1CCCN1CCCn1c(SCc2ccc(N3CCCC3=O)cc2)nc2ccccc2c1=O 67258562 ABLWHQPIRQIBGH-UHFFFAOYSA-N 476.602 3.828 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cc(F)ccc3Cl)C3=C2C(=O)OC3)cc1 71326896 HZCWQSFQQIEKOB-LJQANCHMSA-N 461.902 3.717 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)c1 100399026 BLMJDRRQNXTQKG-TZYHBYERSA-N 458.514 3.718 0 40 JHAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 102745972 SQDFRXAXAVGUDF-FNAHDJPLSA-N 455.518 3.889 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c1 103269040 KZRURJBMULPYNK-JKSUJKDBSA-N 477.542 3.798 0 40 JHAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 197809162 ZKSWMNASYGOJQL-AWEZNQCLSA-N 464.349 3.890 0 40 JHAB COc1ccc(CNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC 216401396 BWVAXCUTHFIVBQ-UHFFFAOYSA-N 472.538 3.739 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222381110 JOPJAZHZMKLNGQ-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223110372 UNEHSKNMAHLQHW-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 223662782 VQVSQRTYRLBKGC-UHFFFAOYSA-N 450.973 3.826 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223716577 CRHFNPCZWOAZQH-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB Cc1ccc(CN(c2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)cc1 223827058 VUCBTNCWFMLHOT-UHFFFAOYSA-N 452.576 3.908 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224282782 UWNMXCZXTGKRAX-HNNXBMFYSA-N 467.538 3.678 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 224388366 STQLDKXIIDQODV-IBGZPJMESA-N 498.336 3.753 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224766394 IDBCZEFSZITQFT-HSZRJFAPSA-N 481.568 3.782 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1OC 225616314 CXWYKEVEWJMOBF-UHFFFAOYSA-N 452.598 3.541 0 40 JHAB Cc1ccccc1N(CCCC(=O)NCc1nc(-c2cccc(Cl)c2)no1)S(C)(=O)=O 225874321 LPHOKIULTKCOFS-UHFFFAOYSA-N 462.959 3.561 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccc(C)c2)cc1 226009908 JEJGXHSGSNQNMR-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2C)cc1 226071191 SIACXOIVCSGFES-UHFFFAOYSA-N 455.374 3.724 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 226403794 QFRZTGLMRZCAIU-KECDRXHVSA-N 496.563 3.819 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1c2ccc(Br)cc2C[C@H]1C 260728432 BCVMDNDOJYYNCB-GFCCVEGCSA-N 487.803 3.709 0 40 JHAB Cc1cc(N(CC(=O)NCCSC2CCCCC2)S(C)(=O)=O)ccc1Br 408546092 CEEZTPBBMRELGP-UHFFFAOYSA-N 463.463 3.706 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 408594063 RVPTWZOGISRFCA-VIZOYTHASA-N 495.713 3.667 0 40 JHAB 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)c1ccccc1 408649201 KVIKFTDHYZNGTE-AEZRXPCCSA-N 460.917 3.633 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409164956 QECAWQRVAXMGMZ-UHFFFAOYSA-N 494.404 3.720 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)c1 409170239 UWYFFSGPSRSTMX-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(CC)no3)CCO2)C1=O 643557454 WFLLIJBOWFUFOT-HHHXNRCGSA-N 483.609 3.882 0 40 JHAB CS(=O)(=O)N1CCC[C@H](c2nnc3sc(/C=C/c4ccc(Cl)cc4Cl)nn23)C1 1505838468 XLILJERYGNBULC-PZBABLGHSA-N 458.396 3.802 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 887029 HJQSLVWXMHVKQP-UHFFFAOYSA-N 468.531 3.956 0 40 JHAB COc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 923115 WWRUGIKLZKJZLW-UHFFFAOYSA-N 464.543 3.936 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1Br 954947 OJYAJTIPIIFHSP-UHFFFAOYSA-N 468.300 3.669 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 1375326 MJYPPQDMSFGRKG-HSZRJFAPSA-N 480.613 3.981 0 40 JHAB CN1O[C@@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(C)(=O)=O)C[C@@H]1c1ccccc1 1388720 ZFOKARMHCKTADK-NVXWUHKLSA-N 478.924 3.744 0 40 JHAB CNC(=O)c1cc(NC(=O)CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)ccc1OC 2260170 NTJJOOYCLZXMJG-UHFFFAOYSA-N 470.529 3.769 0 40 JHAB Cc1nc2sc3c(c2c(=O)n1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)CCCC3 2780299 BQKPQGOWPUCSEV-UHFFFAOYSA-N 451.474 3.508 0 40 JHAB COc1cc(OC)cc(C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2cccc(OC)c2)c1 3223922 FWIUPCSCIIOTPB-UHFFFAOYSA-N 460.486 3.655 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ncc(Cl)cc1Cl 3363176 LQEGILQREUXFTK-MRXNPFEDSA-N 478.357 3.973 0 40 JHAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1OCc1ccc(Cl)cc1 4195259 KTEBPSGHRONEGH-UHFFFAOYSA-N 482.920 3.653 0 40 JHAB O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1 4766505 WQOVFKNRJRHVOS-UHFFFAOYSA-N 488.975 3.548 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)c(C)c3)nn12 8832784 SEFDRFDQWIBUSB-UHFFFAOYSA-N 482.591 3.868 0 40 JHAB Cc1c(C)c2c(OCC(=O)NCc3ccc4c(c3)OCO4)cc3c(c2oc1=O)CCC(C)(C)O3 8995288 PGRAFFOHRSRPSE-UHFFFAOYSA-N 465.502 3.937 0 40 JHAB biogenic COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N[C@@H](C)c3ccccc3)c2)cc1 9124834 ZDMGHDAWNFPVSV-KRWDZBQOSA-N 468.531 3.530 0 40 JHAB COc1cc(-c2nnc3s/c(=C\c4c(Cl)cccc4Cl)c(=O)n23)cc(OC)c1OC 9187938 GEBBBABWALGBOR-SXGWCWSVSA-N 464.330 3.698 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)c(C)c2)cc1 9356510 YYKDCURRUPFIES-UHFFFAOYSA-N 495.601 3.532 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12 9382333 XEFODIDPJTZCBY-UHFFFAOYSA-N 451.508 3.532 0 40 JHAB CC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)Nc3cc4[nH]c(=O)[nH]c4cc3Br)o2)cc1 9414905 XCQQWDGSMOUIRY-UHFFFAOYSA-N 498.289 3.877 0 40 JHAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nn23)cc1 9415277 GEVFKYQCBBTXEG-UHFFFAOYSA-N 463.519 3.692 0 40 JHAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1 9425918 AKEXGMNBVDLLFZ-UHFFFAOYSA-N 471.465 3.626 0 40 JHAB Cc1ccn2c(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)c(-c3ccccc3)nc2c1 9468555 LXRNZPIILYHIOS-UHFFFAOYSA-N 494.548 3.722 0 40 JHAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccc(Br)cc2c1=O 9508262 NLKYXLRPHCNTHY-UHFFFAOYSA-N 478.368 3.927 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1 9511203 HGJFMUSICJFBHN-CSKARUKUSA-N 456.539 3.990 0 40 JHAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)ccc2OC)cc1 9535459 CRDBJFWHIRFPGE-LMKMVOKYSA-N 451.523 3.810 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)c(C)c1 9605401 ZJBICUWFTJAJNJ-UHFFFAOYSA-N 476.606 3.560 0 40 JHAB Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1C 9620731 QMPQIGKTZAFCRS-LCJITAHGSA-N 463.603 3.874 0 40 JHAB COc1cccc(Nc2nnc(SCc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)s2)c1 9633100 KDRXMPPTKTZUAH-UHFFFAOYSA-N 457.537 3.836 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1=O 9667450 DMNJRWAYLZUKBP-NRFANRHFSA-N 477.586 3.508 0 40 JHAB CCOc1cc(C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc(OCC)c1OCC 9686003 QOEGZMQQACSAPQ-UHFFFAOYSA-N 475.567 3.903 0 40 JHAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 9788902 XTZZDBUGAUSWJL-UHFFFAOYSA-N 479.533 3.803 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)sc2C)cc1 9796960 YMAHAAHZZOQDFG-SFHVURJKSA-N 482.587 3.679 0 40 JHAB NC(=O)N[C@@H](CC(=O)N1CCN(C(=O)c2cccs2)CC1)c1cccc(Oc2ccccc2)c1 9871975 CVZSCVRBIQWMJL-NRFANRHFSA-N 478.574 3.625 0 40 JHAB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)nc1C 9892098 IBGAGYQZVGEDSP-UHFFFAOYSA-N 472.386 3.916 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1ncnc3c1cnn3-c1ccccc1)CC2 9951169 IZGRXXLXAHRKHI-UHFFFAOYSA-N 461.547 3.510 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)ccc21 9951298 FIQPFBRVIJBZCZ-UHFFFAOYSA-N 479.587 3.503 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)cc1C 10301266 RIYQZPRUYQMSPC-UHFFFAOYSA-N 459.337 3.555 0 40 JHAB CC(C)[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1 10854738 QGZYCBQXVPJORC-JOCHJYFZSA-N 498.070 3.528 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC(C)CC3)c12 11696090 FMNBUILPVJUGBR-IBGZPJMESA-N 452.580 3.638 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCCO4)cc2)cc1 12568154 CMEIUJUZPJLJKD-UHFFFAOYSA-N 498.557 3.699 0 40 JHAB O=C(NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(Cl)c(Cl)c1 12623310 VEAUUKNHPIOARL-UHFFFAOYSA-N 458.748 3.860 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)C(=O)NC1CCCC1)c1ccccc1Cl 12641198 ILXUAFKWPLOAJP-JOCHJYFZSA-N 471.985 3.544 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCS[C@@H]1c1ccccc1F 12682731 FOJWLLWXSIQTPI-HSZRJFAPSA-N 475.545 3.895 0 40 JHAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)C1 12713569 UAZRVOTWRZTYOK-WAIKUNEKSA-N 464.570 3.612 0 40 JHAB Cc1ccc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 12730871 MXPNBRBHJRYQDB-SFHVURJKSA-N 478.636 3.922 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)COc3cc(Cl)ccc3Cl)CC2)c1C 12746835 WJNAWQDVWZTMQZ-UHFFFAOYSA-N 450.366 3.772 0 40 JHAB CC(C)CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)cc2)cc1 12993214 ANAZQGSMGGEZEA-IBGZPJMESA-N 474.579 3.849 0 40 JHAB COC(=O)c1cc(CNC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)ccc1OC 13000203 BZMPRVTUMCKFHD-UHFFFAOYSA-N 460.530 3.804 0 40 JHAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 13506546 WFPGZMNETHBNMA-JOCHJYFZSA-N 492.041 3.797 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1 13507102 XFNODOCXPVDRDS-VWLOTQADSA-N 493.535 3.990 0 40 JHAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccccc1Cl 13691430 SDYIVYWTQYERDZ-AOCRQIFASA-N 478.014 3.568 0 40 JHAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14167779 YVNQEXNNLDYPDJ-GOSISDBHSA-N 475.618 3.982 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)n2)c(F)c1 14247038 KIVLMQSCKPCDMY-UHFFFAOYSA-N 466.494 3.923 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCCO2 14396342 LXTDQQTWRITTFY-UHFFFAOYSA-N 482.558 3.832 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 15276295 ZQDXUEHIPIDKFB-BHFRZYBISA-N 485.971 3.875 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)[nH]c(=O)c23)C1 15861431 ZEXXQMHYDLMVRE-INIZCTEOSA-N 496.633 3.646 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C(=O)N(C)C)c3ccccc3)nc2c1 17743123 DXFQZFQNQLUMKO-HXUWFJFHSA-N 453.564 3.761 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)nnc1C1CC1 19197594 CFYHODKGWAAGCS-HOTGVXAUSA-N 477.656 3.573 0 40 JHAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1 19372825 GWNRIUBPBWOQGT-QFIPXVFZSA-N 462.941 3.515 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19973330 JHDUXPQYADALKE-DEOSSOPVSA-N 487.608 3.580 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3OC)CC2)cc1C 20018370 ILPQXZYKHPKCLO-SFHVURJKSA-N 460.596 3.680 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCOCC2)cc1 20082941 CHCAJKOXBYXIGJ-QFIPXVFZSA-N 472.383 3.858 0 40 JHAB Cc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1OCc1cc(=O)n2ccccc2n1 21156758 IUPSEZSXFLJTAP-UHFFFAOYSA-N 458.474 3.997 0 40 JHAB C[C@@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccc(C(N)=O)cc1 22572250 WGIKUPVHJXMUIL-CQSZACIVSA-N 463.515 3.855 0 40 JHAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc1)C2=O 22585311 XQIBUZGAKNIISD-KZNAEPCWSA-N 483.590 3.570 0 40 JHAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc1)C2=O 22585315 XQIBUZGAKNIISD-FGTMMUONSA-N 483.590 3.570 0 40 JHAB COc1cc(NC(=S)NC(=O)c2cccc(C)c2OC)ccc1N1C(=O)c2ccccc2C1=O 22711636 XRVDQJTVIWSPCN-UHFFFAOYSA-N 475.526 3.940 0 40 JHAB Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc12)N1CCOCC1 23107717 LMOXAAKPAZRCSU-QHCPKHFHSA-N 451.954 3.930 0 40 JHAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)CNC(=O)c2ccc(Br)cc2)cc1 23222012 WVYLWMCNZJRQHL-CQSZACIVSA-N 475.339 3.732 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)COc1ccc(Cl)cc1Cl 23555520 LMTADRFJGMZCQL-CQSZACIVSA-N 453.322 3.676 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N(C)Cc4nc5ccccc5c(=O)[nH]4)c23)C1 23983221 LURFGDJQDWSHFJ-INIZCTEOSA-N 490.633 3.521 0 40 JHAB Cc1csc2nc(CSc3nnc(CN4CCCC4)n3Cc3ccccc3)cc(=O)n12 25194071 UQHFNXHQDVQPGT-UHFFFAOYSA-N 452.609 3.592 0 40 JHAB C1CCc2nnc([C@H]3CCCN(c4nc(CN5CCOCC5)nc5sc6c(c45)CCC6)C3)n2CC1 25265163 RRGQJCKTJKEZFY-SFHVURJKSA-N 493.681 3.714 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110514 VZIXMWNVAYWIRU-ZDUSSCGKSA-N 471.362 3.903 0 40 JHAB COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=NNN32)ccc1OCc1ccc(Cl)cc1Cl 27563781 YZYCEFQFQRESBY-GOSISDBHSA-N 461.309 3.938 0 40 JHAB COc1ccc(CN(C(=O)CSc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)C2CC2)cc1 29971767 GXRHCFZIBUSFRQ-UHFFFAOYSA-N 493.633 3.704 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C[C@H](O)CO[C@H](C)c4ccc(Cl)cc4)CC3)n2)cc1 32894940 VRIFGXNCMPEJCT-XXBNENTESA-N 471.001 3.955 0 40 JHAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCc3ccccc3F)nnc12 33292091 SXCQWJIAECKJGG-UHFFFAOYSA-N 453.543 3.638 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 35198672 HGIOICBGXHTCRT-OAQYLSRUSA-N 497.621 3.624 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cc3ccc(C)c(C)c3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314784 PYFPZVZTWYOEFD-VWLOTQADSA-N 477.561 3.562 0 40 JHAB O=C(CSc1nnc2n(C[C@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc(F)cc1Cl 35532459 UOAYIJRWGIMYSU-GFCCVEGCSA-N 493.973 3.808 0 40 JHAB COc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)c1 36184366 GSZAWSVGHVEJGF-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC)c(Cn3nnc4ccccc43)c2)N1 36368046 GDXKOVXXFUPZQA-RCZVLFRGSA-N 467.529 3.746 0 40 JHAB biogenic C[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 39577233 IGRVQKYUOYSWCX-NEPJUHHUSA-N 459.351 3.788 0 40 JHAB CCN(CC)[C@@H](CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)c1ccccc1 40007704 ZVOMBWHRMLLFFB-NRFANRHFSA-N 494.455 3.703 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)n1 40282815 JENUGYMUGNCUMG-YADHBBJMSA-N 479.558 3.807 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)C1 40388726 WQOOQOQKYUOCKK-UTUOFQBUSA-N 464.353 3.624 0 40 JHAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2 40390605 NTGCWJVMJLMVSN-GJZGRUSLSA-N 464.353 3.910 0 40 JHAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cccc(Cl)c4)CC3)=C2C(=O)OC)cc1 57415265 IUWODZCDLHZRCS-HSZRJFAPSA-N 468.985 3.506 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 57640869 GWMBMFGAURJQPI-OAQYLSRUSA-N 452.584 3.684 0 40 JHAB Cc1ccc(CNC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)cc1 64998769 DZYBJTXPJLUJHY-UHFFFAOYSA-N 479.334 3.953 0 40 JHAB O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 89845838 RNCFMDFCYMDKRB-UHFFFAOYSA-N 494.569 3.787 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 102129370 UQEXSGUKJHVOGY-UZINWLIJSA-N 465.477 3.818 0 40 JHAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 103601895 KPDQTBDOXOJINA-BHIFYINESA-N 460.917 3.534 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Oc3ccccc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 105512810 OLFPVKJVIUKJQY-YADHBBJMSA-N 463.493 3.955 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1 138536501 WDTKVOHSSRLRRY-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(OC(F)(F)F)c1 139112225 LDTHKSVJCCNZKX-DZGCQCFKSA-N 479.459 3.502 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O)N1CCCC1 205875906 XMUBDRPLHLKPEB-LTGZKZEYSA-N 452.532 3.803 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1NC(=O)CSCc1ccco1 215693941 WHQJGBBAASWGLH-UHFFFAOYSA-N 483.498 3.929 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccccc2)cc1OC 223918110 NKEWGQJUNRLEOB-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224173775 KRAWTXSEDAYVPP-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224400175 CXMSZJHKJNXIGU-HSZRJFAPSA-N 474.623 3.831 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)c1cccc(Cl)c1 225254247 VNJGVQPGSRAPGK-OAQYLSRUSA-N 486.977 3.876 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccccc1 225548525 JSFQRYHZJXRYLC-UHFFFAOYSA-N 485.012 3.756 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 226081762 GTIXVYCXCALCMF-HUUCEWRRSA-N 481.387 3.967 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242495188 FYRLKGWBFZAGTM-JQVVWYNYSA-N 450.988 3.810 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCC2(CC1)C[C@H](Cc1ccccc1)N(C)C2=O 257335415 YKBMZJMZBSEFFI-NRFANRHFSA-N 474.561 3.653 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccccc32)cc1 260848805 QNLRQCMLIWLZSX-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 261003411 SCANNVJEXNQIGR-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)c(Cl)c1 408636276 NFVSEBUUSPCYSQ-UHFFFAOYSA-N 494.057 3.763 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)Nc1ccc(Br)cc1 408652741 CSEZEEJHOWHYRW-RTBURBONSA-N 483.318 3.700 0 40 JHAB 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(F)cc1 408655859 RYTZWMREOHBOLP-JKUBGBAOSA-N 478.907 3.772 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Br)cc1 408656562 FPKPBIGKKJURTO-BMHXQBNDSA-N 495.329 3.556 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 408668419 SVBSHIAOTLNOED-UHFFFAOYSA-N 470.522 3.941 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408668802 RCMMFIKKQJIVPJ-RLLQIKCJSA-N 476.529 3.642 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(C(=O)Nn3c(C)ccc3C)cc2)CC1=O 408685993 QUNQBFDTNYFPLI-HXUWFJFHSA-N 460.534 3.879 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)cc1 408695236 ORAXYXHAJBIZOQ-UHFFFAOYSA-N 489.663 3.834 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 505820844 MFJYAAUCWIWSGW-UHFFFAOYSA-N 472.954 3.604 0 40 JHAB C[C@H]1CN(C(=O)c2ccc(CNC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc2)C[C@H](C)O1 518702857 PTNCPMLWHRNIGB-OALUTQOASA-N 497.551 3.667 0 40 JHAB O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 520646038 ADEXJRWFIMURFT-JHKALWOVSA-N 456.652 3.907 0 40 JHAB O=C(CCNc1ncnc2ccccc12)N1CCC[C@H](c2ccc(-c3noc(C(F)(F)F)n3)cn2)C1 585266800 PHCASUUCSCXMRY-INIZCTEOSA-N 497.481 4.302 0 40 JHAB CC(C)c1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1 585281364 YYKQQSLFAMHWBX-MHZLTWQESA-N 483.584 3.867 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3c(F)cccc3F)CCO2)C1=O 643557848 YAZNPPCYTACVGM-AREMUKBSSA-N 472.532 3.830 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3cc(OC)cc(OC)c3)ccc21 643584257 JWNIBLJNYFWYNP-UHFFFAOYSA-N 483.609 3.667 0 40 JHAB CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H]1c1ccnc2nccn12 2037597091 AHZLFMIFLJCPHW-RTBURBONSA-N 453.518 3.668 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 902350 RSOGBTXXUPMUEY-UHFFFAOYSA-N 488.591 3.651 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)o2)cc1 922225 HHKXAMZSGHHVNH-QAPCUYQASA-N 466.629 3.554 0 40 JHAB COc1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nc3C2)cc1 2099050 DJXGVCNEYXFQNF-HNNXBMFYSA-N 463.490 3.676 0 40 JHAB biogenic CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)cc1 2358012 PQHOFGNJXIWNOD-UHFFFAOYSA-N 491.573 3.578 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)c(OC)c1 2654446 DDCFSSZLFJDLBJ-UHFFFAOYSA-N 498.557 3.917 0 40 JHAB CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cc(Br)c(OCC)c(OC)c1 2796839 FBKIPJLWVIZHGV-UHFFFAOYSA-N 468.344 3.779 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2 3231507 YUWPKVUMFBGRCN-HSZRJFAPSA-N 486.615 3.804 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc23)cc1 3492181 RZVHCNDWTIWTMY-UHFFFAOYSA-N 499.552 3.860 0 40 JHAB Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 6088864 UWQWXIXOLZEEJH-IZZDOVSWSA-N 458.590 3.779 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 6245131 RDCQHIANFYYLGY-HSZRJFAPSA-N 487.564 3.634 0 40 JHAB COc1cccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1 8682942 WLXMPMPLITYMDD-UHFFFAOYSA-N 496.633 3.781 0 40 JHAB COc1ccc(-c2nnn(C3CCN(C(=S)Nc4ccc(C(C)=O)cc4)CC3)n2)cc1OC 8694576 MZOMZHJCWWBWCY-UHFFFAOYSA-N 466.567 3.594 0 40 JHAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1 8791455 AZTUDTFBUFNIOQ-GVHPLLPZSA-N 470.573 3.591 0 40 JHAB biogenic CCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 8915745 ZOLAEJTZSROJOI-KRWDZBQOSA-N 452.370 3.677 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6cccnc6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1 8974597 TVTGEORQWNVVGJ-OTMHUNNKSA-N 475.595 3.818 0 40 JHAB CN(C)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2ccc(Br)cc2s1 9151868 YVOKBCQBXHPUPJ-KRWDZBQOSA-N 462.369 3.793 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9216762 KMISXTRMTZRAFF-UHFFFAOYSA-N 494.013 3.624 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCC1 9263747 XSAZHGZZOYIXFC-UHFFFAOYSA-N 456.399 3.937 0 40 JHAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9302392 VPFYAAVKLWMISC-UHFFFAOYSA-N 488.057 3.618 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C(=S)N2Cc2ccco2)cc1 9428645 WOZRZAOTPHKRRA-JOCHJYFZSA-N 491.569 3.635 0 40 JHAB COc1ccccc1NC(=O)Cc1nc(CSc2nnc(C3CCCCC3)n2N)cs1 9439437 CLVIMDZNLDEOMT-UHFFFAOYSA-N 458.613 3.978 0 40 JHAB Cc1cccc(-n2nnnc2S[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 9491752 PQTWJYLOIJHLEX-OAHLLOKOSA-N 492.527 3.945 0 40 JHAB Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc(-c2ccccc2)n[nH]1 9510919 OUKZURPUMMYEFV-UHFFFAOYSA-N 459.457 3.799 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9515958 DPKZECDYAQHNRX-UHFFFAOYSA-N 474.590 3.668 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)cc1 9526094 ALWHFZILIQRVQH-HXUWFJFHSA-N 495.576 3.965 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1)S(=O)(=O)c1cccs1 9614225 WFLSKKZZYAQWOY-UHFFFAOYSA-N 474.560 3.752 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCO3)C1 9667779 QBHOLQXNAUFBCJ-AWEZNQCLSA-N 466.943 3.507 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Br)cc1 9740969 FQROZIXXZZYDTM-GOSISDBHSA-N 488.356 3.675 0 40 JHAB NC(=O)[C@@H]1CN(C(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)c2ccccc2O1 10377970 PIKICMZKSYBDAE-NRFANRHFSA-N 471.542 3.745 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 11077857 XWJZABREYKAJCC-UHFFFAOYSA-N 459.502 3.637 0 40 JHAB Cc1c(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)oc2ccccc12 11914048 IEVPLSWEAGDOOO-ZDUSSCGKSA-N 452.326 3.926 0 40 JHAB Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)c(=O)n(-c3ccccc3)c2n1 12446349 SJKAXOPWHHWPCH-UHFFFAOYSA-N 497.324 3.705 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)CC1 12584540 YLPLRBWRFKBWNP-DAFODLJHSA-N 456.882 3.688 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2cccc(N3CCCC3=O)c2)c1 12683812 IPSYFOHZFRTEAR-UHFFFAOYSA-N 479.558 3.656 0 40 JHAB CCn1ncc2c(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc(-c3cccs3)nc21 12756221 ANAGNFXPRDJJOY-UHFFFAOYSA-N 469.592 3.991 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@H]3CC)CC2)cc1 12785896 ZETZIZOMLCZFGP-OAQYLSRUSA-N 490.647 3.862 0 40 JHAB Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)C(C)C)cc1 13063114 KLGRZURZKLOCLS-OAQYLSRUSA-N 465.377 3.958 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498974 PRWCOTLGXSUTQZ-XMMPIXPASA-N 475.597 3.572 0 40 JHAB COc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)Nc3ccc(F)cc3)c2cc1OC 13634581 KYXZIKYYGBLZDA-UHFFFAOYSA-N 483.883 3.601 0 40 JHAB C[C@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C)c1ccc2c(c1)OCO2 14247176 QYWCWSYYPPOZEF-ZDUSSCGKSA-N 460.943 3.746 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc5ccccc5o4)cc3)nn12 14269282 JGAXWVRMNZZZST-UHFFFAOYSA-N 462.560 3.966 0 40 JHAB COc1cc2c(C(=O)OCCN(C)C)c(CN3CCCCC3)n(C)c2cc1Br 14944636 KWPZHYFRYHOSEC-UHFFFAOYSA-N 452.393 3.654 0 40 JHAB CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 16588187 OYJRPPHSLBJFLH-UHFFFAOYSA-N 460.534 3.847 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(C)c2)cc1 16639004 ZPWZQQLBVYTLHY-UHFFFAOYSA-N 476.595 4.000 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 19356946 WUSPGHJOYUMJNF-QGZVFWFLSA-N 491.598 3.862 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1OC 19859693 IYBAKTVVUWAGIB-OAHLLOKOSA-N 452.960 3.538 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 20024043 QJDHHTXUVOICKF-IBGZPJMESA-N 452.576 3.984 0 40 JHAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(I)c2)ccc1Cl 20494547 NMYODNRVQZTDEW-UHFFFAOYSA-N 495.722 3.931 0 40 JHAB O=C(CN1CCOCC1)Nc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)s1 20506760 ULZFLIABZRQOLU-UHFFFAOYSA-N 499.643 3.730 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 20572283 BALSSSKUZWURQG-IMBSWCNGSA-N 498.489 3.614 0 40 JHAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 21330691 KRBZQUZQGLMMKC-OAQYLSRUSA-N 495.567 3.671 0 40 JHAB COc1cc(C(=O)NCc2cccnc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253947 MGXWGYGHVNHDTH-UHFFFAOYSA-N 489.981 3.648 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 22669058 PHGXFCXASKNSOZ-KRWDZBQOSA-N 484.601 3.527 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)ccc1Br 24193320 MFCRWHULGACNSM-UHFFFAOYSA-N 460.397 3.812 0 40 JHAB O=C(Nc1cccc(-c2nnco2)c1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 24697922 SOFUGTSJZIWKKX-UHFFFAOYSA-N 492.513 3.951 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CCn2c(S(C)(=O)=O)nc3ccccc32)c2ccccc2)cc1 31765925 IDMPMRSEMBUVEE-OAQYLSRUSA-N 483.615 3.858 0 40 JHAB CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccc(C)c(C)c3)n2CC)s1 32579378 MLXFXMDVIFDDEL-CQSZACIVSA-N 473.628 3.629 0 40 JHAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)s1 32736688 NATLHOMYAKJOOC-SANMLTNESA-N 475.570 3.679 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1cccc(C(F)(F)F)c1 34863280 HJKBLNCMMXGLJR-UHFFFAOYSA-N 496.338 3.957 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 35239183 GBJLVLCBVMOTNG-LUDQZLGDSA-N 468.600 3.649 0 40 JHAB COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(OC)cc2)cc1 35372883 IJFRZVQVYVCGJO-UHFFFAOYSA-N 452.580 3.699 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCN(C)C)nn1-c1cccc(Cl)c1)C2 36353507 SKDKPXFEGUMTKD-UHFFFAOYSA-N 454.958 3.796 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)N3CCCCC3)cc2)cc1 39725220 KTTSSWKBAFTPDE-UHFFFAOYSA-N 457.596 3.684 0 40 JHAB COc1ccc(NCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N(C)C 40052153 OUPYLBPUDWEFRF-UHFFFAOYSA-N 455.536 3.788 0 40 JHAB CCOC(=O)c1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)cc1 41077108 MDTGWDBZPCXAMH-UHFFFAOYSA-N 463.519 3.625 0 40 JHAB CCCC[C@@H](NC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)Nc1cccc(N2CCCC2)c1 58194930 FYXIAIVZQMJDHX-ZJSXRUAMSA-N 483.657 3.828 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN2CCCc3c2cccc3S(C)(=O)=O)cs1 58343100 AVSIYFNTDSPABT-UHFFFAOYSA-N 467.616 3.864 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205211 MVMBPJGAKRMKRD-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB CCOc1ccc(-c2cc3c(SCC(=O)NCc4ccc5c(c4)OCO5)nccn3n2)cc1 67290492 DEOMYRDYLGBWHL-UHFFFAOYSA-N 462.531 3.932 0 40 JHAB CCCN(CCC)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 67337982 QRDGJGMVEDGPLD-UHFFFAOYSA-N 496.077 3.638 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccc(C)cc4)nnc23)cc1 89632352 SSNCEPOYHKIAQT-UHFFFAOYSA-N 485.569 3.759 0 40 JHAB COc1ccc(-c2n[nH]cc2[C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 96116639 BIHCPASWYDMXNX-VBKZILBWSA-N 469.567 3.892 0 40 JHAB COc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)ccc1OC(F)F 97674642 ZLMMPTKZGJKTGM-LCZTZDNOSA-N 475.473 3.558 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=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 100664244 GTEXEEMYKBKWRB-GWSJXZFBSA-N 455.510 3.981 0 40 JHAB CCOc1ccccc1[C@@H]1C=C(C(=O)O)Nc2c(C(=O)Nc3ccc(OC)c(OC)c3)cnn21 102810600 PKGCECJRHYVCGS-SFHVURJKSA-N 464.478 3.535 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1O 205809011 VQRNIQGHVSWJBX-XNTDXEJSSA-N 469.357 3.602 0 40 JHAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223789579 GTWSUAQKVKYSOX-DHIUTWEWSA-N 459.579 3.979 0 40 JHAB CC[C@@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224102892 XLYMXCWNOCVEJQ-FQEVSTJZSA-N 456.967 3.836 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224175166 OCUHGMOYIHXGBY-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB COc1cccc(N(CCCC(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)S(C)(=O)=O)c1 224291052 INNNFAXSEZIJDK-OAQYLSRUSA-N 476.595 3.669 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 224655497 SAXLGUZNRQSTOP-NRFANRHFSA-N 485.650 3.627 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224873358 YRKPUBDAHQWCEU-IBGZPJMESA-N 491.629 3.659 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 225183279 PEAWGCCDQNMNMK-AWEZNQCLSA-N 454.495 3.715 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225473199 OZZBAJOLFLAJAK-INIZCTEOSA-N 480.346 3.612 0 40 JHAB C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934083 SDVJDZIBBCIESH-IRXDYDNUSA-N 475.062 3.936 0 40 JHAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 225999983 MGRVEHXZUXMMGW-UHFFFAOYSA-N 473.618 3.895 0 40 JHAB CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NC(C)C)[C@@H](/C=C\COc3ccccc3C1)C2 253396310 DPLDTQLJEKLUAR-XVKSFEOWSA-N 483.653 3.779 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3cccc(Cl)c3)C2)CC1 257264184 LTGLRNNBVDHRDN-AREMUKBSSA-N 470.013 3.806 0 40 JHAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCc1cn(C)c2ccccc12 257275683 NQLSEOOJLHYZFQ-HHHXNRCGSA-N 457.578 3.544 0 40 JHAB CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCC1=CCCCC1)c1ccccc1)S(C)(=O)=O 260714194 BDVPYAAEOISNBZ-SANMLTNESA-N 497.661 3.655 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c2ccccc2O1 260767632 OBWTUGOWYSINOH-XMSQKQJNSA-N 458.580 3.803 0 40 JHAB C[C@H](CNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 260846310 LOAKMMKAZSTVFS-NTKDMRAZSA-N 450.560 3.704 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260908938 QDBWNSMQDVLUSO-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 408604258 LPKAPVZJXMKNBY-HXUWFJFHSA-N 458.624 3.870 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408651936 BUOWDPYBMIHHLQ-RZTYQLBFSA-N 466.921 3.979 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408657645 ISAADNTYLDHGQX-SESVDKBCSA-N 460.530 3.942 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 408979086 BRZFCJYHWPDOGR-FCKOQQNDSA-N 492.597 3.596 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Cl)c1O 409160859 ZUUBUNCSBOCHFE-IDUWFGFVSA-N 476.894 3.848 0 40 JHAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccccc2)C1=O 409222309 BSEQJCKRFVQDEQ-RQZCQDPDSA-N 476.304 3.832 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 409271325 UVDVQTGXWZKANY-UHFFFAOYSA-N 451.976 3.583 0 40 JHAB CNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 409367433 YVUYDTCYFQQCQJ-UHFFFAOYSA-N 466.184 3.693 0 40 JHAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCOc1cccc(F)c1)C2 643575308 CFRGKNRYQBHEFL-UHFFFAOYSA-N 458.530 3.701 0 40 JHAB Cc1cc(NC(=O)NCc2cccc(Oc3ccccc3F)c2)n([C@H]2CCS(=O)(=O)C2)n1 1657873002 HHFGTJCSGQYAIL-KRWDZBQOSA-N 458.515 3.804 0 40 JHAB Cc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1C 925000 PGPVTXWGMVTIES-SFHVURJKSA-N 484.603 3.520 0 40 JHAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 931894 IEHNCTAJIFHWAS-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)C2)cc1 1333911 RDEXZEWGGZGQDX-SFHVURJKSA-N 462.941 3.545 0 40 JHAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)ccc12 2118096 SPMTUWSBGVYZBS-IBGZPJMESA-N 457.910 3.898 0 40 JHAB biogenic CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCC[C@H]3C)c2=O)cc1 2466830 ZVNLHZVVUVTWGT-OAHLLOKOSA-N 455.580 3.630 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 2636544 MGZAUWREYRIWLA-KRWDZBQOSA-N 471.362 3.637 0 40 JHAB O=c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2ccc(Br)cn12 3359914 GQSGUSNLVFVYKL-UHFFFAOYSA-N 459.281 3.528 0 40 JHAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5cccc(C(C)=O)c5)CO[C@H]34)n2)cc1 5434000 UIEPDMVHUBVOQX-OLKYXYMISA-N 490.516 3.550 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(Br)cc2)cc1 6142591 CUXXWHZTOTYWDF-UHFFFAOYSA-N 474.380 3.664 0 40 JHAB C[C@H]1Sc2nnc(Cc3ccc(Br)cc3)n2N=C1c1ccc(NS(C)(=O)=O)cc1 8826166 YXEXHEUQIKYVHV-GFCCVEGCSA-N 492.424 3.750 0 40 JHAB Cc1cc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2cc1C 8915631 CGFDJLNPESIXNE-GOSISDBHSA-N 459.951 3.893 0 40 JHAB Cn1c(=O)c2c(nc(N3CCC(Cc4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O 8934133 FQXKAECLFFGQJK-UHFFFAOYSA-N 495.986 3.734 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 8943832 FQXBKDBDEPHIAU-HNNXBMFYSA-N 468.604 3.677 0 40 JHAB O=C1CSc2ccc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cc2N1 9114697 AONRRUWIWMFZMA-UHFFFAOYSA-N 497.554 3.555 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)NC(=O)N[C@H]1C 9257899 PMXIZRXJCXREPO-HNNXBMFYSA-N 467.551 3.505 0 40 JHAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 9264923 MLBASYRHBNARNB-UHFFFAOYSA-N 493.633 3.840 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NC[C@H](C)c3ccccc3)c2)cc1 9378529 CFTOFQVYTJNLAN-SFHVURJKSA-N 482.558 3.573 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9412274 RJFHEWROXIVPRL-AREMUKBSSA-N 474.586 3.786 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(CN2CCCC2=O)c1 9469237 FVCVXUAWHDBIBR-UHFFFAOYSA-N 467.566 3.695 0 40 JHAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1cccc(C(F)(F)F)c1 9530544 RZSOBUCFWIWLGJ-KDOFPFPSSA-N 456.486 3.654 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)c(C)c1 9605384 ZUXRWIOTSGPLFS-UHFFFAOYSA-N 490.633 3.869 0 40 JHAB O=C(Nc1ccccc1N1CCCC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9607024 ZREVZDFEXLYTHO-UHFFFAOYSA-N 475.570 3.813 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(N2CCOCC2)cc1 9716575 ZIFCGNPYYWAOIL-UHFFFAOYSA-N 464.522 3.739 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1C 9738671 LRPIKZVVSOBNNR-LJAQVGFWSA-N 498.583 3.574 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)cc1 9794995 TVKPNSUTIIOPLD-HSZRJFAPSA-N 467.591 3.980 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1Cl 9962967 GEUFKTJPWBOATI-LBPRGKRZSA-N 454.907 3.730 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)cc1C 9974378 ZIZUBSSAHOOIMQ-HNNXBMFYSA-N 467.385 3.806 0 40 JHAB COc1ccc(OC)c2sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12 10187236 XBWULXUCBFSPDA-JTQLQIEISA-N 488.012 3.820 0 40 JHAB COC(=O)c1cccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1C 10335370 ZWAHNYABGISEHK-UHFFFAOYSA-N 468.959 3.629 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10433962 XKCOHYHBDBTMGV-UHFFFAOYSA-N 456.495 3.831 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 10434394 UDKVAVPUEJCUGI-UHFFFAOYSA-N 452.960 3.829 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)n(-c2ccccc2)n1 10588169 KFENQHCSCAWXPB-XMMPIXPASA-N 482.540 3.704 0 40 JHAB CN(C)c1nc(N)nc(COC(=O)c2sc3cccc(F)c3c2COc2ccccc2)n1 10636103 JAKMDXXQGWWKML-UHFFFAOYSA-N 453.499 3.810 0 40 JHAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 12140982 AGTZATNYNAXABN-UHFFFAOYSA-N 490.651 3.544 0 40 JHAB CCCN1C(=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(C(=O)OC)=C1C 12411066 HBBLGFONLNUTRB-QGZVFWFLSA-N 453.244 3.724 0 40 JHAB CCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)NCc4ccccc4Cl)nnc3c2=O)cc1 12415494 ONJCVGLHCFNHTH-KRWDZBQOSA-N 479.968 3.817 0 40 JHAB O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12534957 FKTPECLVCHAQQH-CQSZACIVSA-N 495.424 3.940 0 40 JHAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12581852 OUFQOTIUYKLFGI-OAQYLSRUSA-N 463.603 3.828 0 40 JHAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(Br)cc1 12634355 VGTRSNWUQNAIIL-ZDUSSCGKSA-N 470.414 3.748 0 40 JHAB C[C@H]1CN(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@@H](C)O1 12643832 YXVGQVREKQFYHW-BBWFWOEESA-N 466.563 3.779 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(F)cccc1Cl 12648527 OXJZEKQAVJCWHF-UHFFFAOYSA-N 468.934 3.758 0 40 JHAB COc1ccc(NC(=O)[C@@H](OC(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 12798332 UEFPDCHHOWQBBY-QHCPKHFHSA-N 458.470 3.605 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)c1ccccc1 13039222 ICZJQWONVZWDSF-UHFFFAOYSA-N 459.575 3.753 0 40 JHAB O=C1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c2ccccc2N1 13114713 DTUXXVOEBLLHHM-QGZVFWFLSA-N 483.981 3.855 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccccc2C)cc1 13151152 AYNSCNVQXVUALN-UHFFFAOYSA-N 466.563 3.528 0 40 JHAB CC(C)[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13500262 MAEUAMFTGRQELA-QFIPXVFZSA-N 478.553 3.991 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500569 SYXCMOQMJKJCNF-VWLOTQADSA-N 474.609 3.761 0 40 JHAB CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13501015 WAHAXEZCXQHGBB-QHCPKHFHSA-N 478.572 3.736 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(OCC(N)=O)cc1)N(Cc1cccs1)C(=O)c1ccco1 13512985 PGGABGFYHAJLDC-NRFANRHFSA-N 469.563 3.504 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN1CC(=O)N1CCN(c2ccc(F)cc2)CC1 13565237 FOKZUDIEZXTAFN-QHCPKHFHSA-N 494.640 3.732 0 40 JHAB COc1cccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 13668756 QJAVDMROJUZCKO-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 13677355 CUBHQEWKWXQSHP-UHFFFAOYSA-N 473.576 3.568 0 40 JHAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)ccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712672 VJXRMVBLLGPVHN-KRWDZBQOSA-N 459.351 3.963 0 40 JHAB O=c1c(Oc2ccccc2Br)coc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3 13735377 JHJWLVXDMGQBRK-ZDUSSCGKSA-N 492.347 3.687 0 40 JHAB biogenic CCc1nnc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)s1 13844558 PIHGNUQFJMNTSJ-INIZCTEOSA-N 463.563 3.961 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CC=C(c5ccccc5)CC4)C3=O)ccc2c1 14183400 FSPLRHWQXZDXIA-NDEPHWFRSA-N 469.541 3.931 0 40 JHAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 14241939 AMWNWTUSIDMVCZ-BSEYFRJRSA-N 484.528 3.748 0 40 JHAB COc1cc(CN(C(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)C2CC2)ccc1OC(F)F 14245932 SKELYASCMGYBAI-UHFFFAOYSA-N 468.522 3.788 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 14413037 KJTRHBQGMHUFAC-UHFFFAOYSA-N 495.601 3.514 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4cccc(OC)c4)c3N)n2)cc1 16954840 LZNKPTAJSUPHSI-UHFFFAOYSA-N 466.523 3.560 0 40 JHAB CCN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)N(CCc4ccccc4)C(=O)N=C3O)[C@@H]2C1 16956860 MEKLBGGNMFECRK-OFVILXPXSA-N 466.969 3.554 0 40 JHAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c12 19822718 JPOMIDMCZORSMN-FQEVSTJZSA-N 464.635 3.606 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 20050142 ZMHUQVXJKATDRE-UHFFFAOYSA-N 488.587 3.833 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1F 21810360 DDVPRTXAMVEZDC-UHFFFAOYSA-N 460.481 3.889 0 40 JHAB CC(C)C[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCOCC1 22611802 RXLFLWKBZSBLFH-IBGZPJMESA-N 480.030 3.618 0 40 JHAB COc1ccccc1CN1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 22929293 QEJJYAJLPMDIFD-AREMUKBSSA-N 490.558 3.915 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3nc(-c4cccs4)oc3C)CC2)cc1 24500271 XXLCDUXCXKWOPE-UHFFFAOYSA-N 459.593 3.532 0 40 JHAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 24605458 WSJPRFUEGLQMEI-UHFFFAOYSA-N 477.995 3.633 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3cc(-c4ccccc4OC)no3)n2c1 24878110 ANXKOBRFAJJTCH-UHFFFAOYSA-N 473.580 3.716 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(C)c(CC(N)=O)s2)cc1 24902183 GEUMHLBVUMRQHT-AWEZNQCLSA-N 484.603 3.860 0 40 JHAB Cc1nc2c(C(=O)N3CCCCCC3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32615984 JAPFEVHSBQFRKE-INIZCTEOSA-N 458.609 3.844 0 40 JHAB COc1ccccc1N(CCC(=O)N(C)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 32859706 MFRDKHPEJOIMSB-UHFFFAOYSA-N 496.585 3.976 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)[nH]c4sc(C(=O)O)c(C)c34)nnc12 32878894 MKVTZIVGTOEVAZ-UHFFFAOYSA-N 481.559 3.656 0 40 JHAB COc1cc(Cl)c(C)cc1NCC(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 34871722 XJKUREIAELJGGR-YBFXNURJSA-N 459.955 3.922 0 40 JHAB C[C@H]1CCCN(c2nc3ncnc(SCC(=O)N4CCN(c5ccccc5F)CC4)c3s2)C1 35533684 AACVAMKOCWWKAU-INIZCTEOSA-N 486.642 3.903 0 40 JHAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 35833221 MPWMPWMGOWULSQ-UHFFFAOYSA-N 470.957 3.686 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc(OC)c(OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 38755297 KMXOYENTNVGJCO-RDTXWAMCSA-N 454.976 3.779 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)[C@@H]3COc4ccccc4C3)c2)cc1 40009653 GQHAWICXQPJQJF-SFHVURJKSA-N 452.532 3.994 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1 43962355 PGKBKKLNFSGWDB-UHFFFAOYSA-N 455.939 3.710 0 40 JHAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357884 ZPWXEDTXPVRTPI-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F 56946314 RLGLTGAAAGZUNG-FQEVSTJZSA-N 465.497 3.539 0 40 JHAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(CCOc3ccccc3OC)c3ccccc32)cc1 68713422 AHVPBHVOMXIIMP-HHHXNRCGSA-N 461.514 3.980 0 40 JHAB COc1ccccc1Cc1noc(C2CN(C(=O)CSc3nc4ccccc4s3)C2)n1 77191249 DPYBIKGKCYYWAN-UHFFFAOYSA-N 452.561 3.997 0 40 JHAB COc1cn(CC(=O)N[C@@H](C)CCc2ccccc2)c(CN2CCc3ccccc3C2)cc1=O 95474861 RGJIGOKSWDCYHE-NRFANRHFSA-N 459.590 3.553 0 40 JHAB Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)ccc21 96115007 SVMSHZXJBIVORK-MRXNPFEDSA-N 484.464 3.503 0 40 JHAB biogenic Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(-c2ccco2)n(C2CC2)c1=O 97982746 WERVOPDXXPQGTH-UHFFFAOYSA-N 453.886 3.687 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(C(=O)OC)cc3)[C@@H]2C1=O 101025807 PHYDEOSRZXMINB-VXNXHJTFSA-N 472.497 3.923 0 40 JHAB COc1ccc(C(=O)N2[C@H]3CCCC[C@H]3NC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)cc1 102647958 XZNBNNZMGAOAHN-QHAWAJNXSA-N 455.942 3.629 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1 108143960 XXIWTJDKORKLLH-UHFFFAOYSA-N 479.602 3.832 0 40 JHAB CCCCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(Cl)cc12 208170859 KHAMBCHKQKEHIP-FUHWJXTLSA-N 482.964 3.975 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 218226387 FTXQRAHHTQKYIP-RBUKOAKNSA-N 495.391 3.810 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223115548 AMCANIASWYMZOQ-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)ccc21 223540943 DXFSDJPLFHQYJU-UHFFFAOYSA-N 460.943 3.510 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223577912 ADDMLYPEQRMQHG-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(C)cc2)cc1 223737866 SKKLMFAEFCPCJZ-UHFFFAOYSA-N 456.539 3.697 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCOCc2ccccc2)cc1 224060705 XSCQSHDYSJKDJH-UHFFFAOYSA-N 456.539 3.739 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1Cl 224246119 ZGEPOYCNHROJER-UHFFFAOYSA-N 456.923 3.841 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)NCCCN3CCCC3)c2)cc1 224343567 XOMPFZBPAKNTAN-UHFFFAOYSA-N 450.004 3.689 0 40 JHAB Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1 224402114 YIESJWPNJDJFGW-UHFFFAOYSA-N 499.677 3.577 0 40 JHAB Cc1ccccc1CSCCNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224665439 MARFRPBHAKHFLT-UHFFFAOYSA-N 456.580 3.869 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 224880017 FSGCIAZFXYTXGR-SFHVURJKSA-N 465.015 3.668 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224934131 SXHQNZCSJYYHIH-DEOSSOPVSA-N 493.604 3.651 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 225030412 PNTMDSWFCFRVNU-SFTDATJTSA-N 487.666 3.655 0 40 JHAB COc1cc(NC(=S)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c(OC)cc1Cl 225223781 XYMAYPVKJNRYBP-UHFFFAOYSA-N 496.029 3.898 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCc3ccc(OC(C)C)cc3)C2)cc1 225524991 COHFKVCAIWIODF-JOCHJYFZSA-N 458.624 3.932 0 40 JHAB Cc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3CCN(c4ccccc4)CC3)n2)o1 225914554 NCRMOFNJJATAPV-UHFFFAOYSA-N 477.638 3.791 0 40 JHAB Cc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4ccnc(N5CCOCC5)c4)CCO3)n2)cc1 257294706 QVINBICCNVZNET-QHCPKHFHSA-N 460.534 3.628 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)cc3)C(=O)[C@@H]21 408659861 KCJHOHONUFBAMD-IZSMGAQTSA-N 458.514 3.801 0 40 JHAB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1Br 408809755 IXENFXZYWPJAKT-WDZFZDKYSA-N 479.146 3.820 0 40 JHAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(c2cccc(Cl)c2)CC1 409390267 KJKZXKKJMPKLOA-ZDUSSCGKSA-N 476.813 3.662 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCc3ccncc3)cc2OCCCCCN1 643573594 ZHUQCGXASPTLNA-UHFFFAOYSA-N 472.589 3.693 0 40 JHAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCc1ccccc1OC)C2 643575781 KVZXRRXPPMYAOB-UHFFFAOYSA-N 454.567 3.734 0 40 JHAB Cc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 933742 PZSFWALGVSEUFS-QFIPXVFZSA-N 492.663 3.586 0 40 JHAB COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2cccc(C)c2C)cc1 1320896 AEUNULKUJJDJHJ-UHFFFAOYSA-N 490.541 3.972 0 40 JHAB COCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OCC(C)C)c(OC)c1 2254332 CMKYKSKPWINEJE-QRWLVFNGSA-N 462.568 3.568 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 2281861 INFNTMFHDIGASB-MTGKDYNDSA-N 452.601 3.767 0 40 JHAB CCOC(=O)c1cccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)c1 2428946 SEQOEBFAHVTWSU-KRWDZBQOSA-N 460.490 3.668 0 40 JHAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 2429276 WQZLLYQIRHNZTI-CIAFKFPVSA-N 455.518 3.889 0 40 JHAB O=C(Cc1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1 2728834 FQHGDIWCWSRMPL-UHFFFAOYSA-N 491.396 3.900 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 3325229 LZKWYNFERIXKNU-UHFFFAOYSA-N 492.026 3.818 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3358520 POUTYJYRUUXUFN-PGRDOPGGSA-N 470.591 3.680 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1 8603559 MGBRGBOMRYBOCD-UHFFFAOYSA-N 476.510 3.510 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 8705285 CMBGBNJNJDPHMD-HHHXNRCGSA-N 471.513 3.921 0 40 JHAB CS(=O)(=O)c1cccc(NC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)c1 8748520 IAZHGMACNADXJW-UHFFFAOYSA-N 475.526 3.524 0 40 JHAB COc1ccc(NC(=O)Cc2coc3ccc4ccccc4c23)cc1S(=O)(=O)N1CCOCC1 8774305 YOCUYKUAUSSWQB-UHFFFAOYSA-N 480.542 3.797 0 40 JHAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 8832848 NYQVMOAKEZEXRA-UHFFFAOYSA-N 475.530 3.636 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1 9172394 UFBXHDWTDOQQQV-UHFFFAOYSA-N 459.568 3.853 0 40 JHAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)cc1 9198826 AQZNICBMIJBRMT-IBGZPJMESA-N 498.630 3.565 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@@H]3C2=O)cc1 9307018 DSHAQGUAJNATGI-VXNXHJTFSA-N 457.486 3.705 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N[C@H](c1ccccc1)c1cccs1 9416616 OVVVQRNGLASNCB-JOCHJYFZSA-N 473.645 3.926 0 40 JHAB CCOC(=O)CSc1nnc(N/C=C2/C(=O)N(Cc3ccccc3)C(=O)c3ccccc32)s1 9438649 DUXMHKYSZDTAFM-LDADJPATSA-N 480.571 3.829 0 40 JHAB Cc1c(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 9496291 BWSBMNBADYWBLL-UHFFFAOYSA-N 456.502 3.754 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NCCc4ccc5c(c4)OCCO5)c(=O)c23)cc1 9638025 HGESLSPAOJMAMM-UHFFFAOYSA-N 461.543 3.564 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c12 9884158 ZOPZQJPABOWGTP-UHFFFAOYSA-N 476.514 3.553 0 40 JHAB O=C1C[C@H](N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 9906786 NGUAKAUQRJXXQB-DEOSSOPVSA-N 484.552 3.695 0 40 JHAB Cc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 9950461 RAYSDKJRAAQCIH-SFHVURJKSA-N 498.630 3.592 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 11363620 DURDHQLCBMNRBM-HNAYVOBHSA-N 451.548 3.897 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996935 UHLFEQDNBWUNCZ-HNNXBMFYSA-N 463.918 3.963 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)Nc1nccs1 12140601 BGDNWZWEHHFNER-UHFFFAOYSA-N 486.522 3.967 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 12371339 UJSIMOUBCCKIFV-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12529458 YNROKZDVLSOTKH-SFHVURJKSA-N 475.998 3.615 0 40 JHAB O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12534958 FKTPECLVCHAQQH-AWEZNQCLSA-N 495.424 3.940 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2oc3ccccc3c2COc2ccccc2)NC(=O)N[C@@H]1C 12549400 WUJUSSBHPMTMLF-OAHLLOKOSA-N 464.474 3.687 0 40 JHAB Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)sc2nc3n(c(=O)c12)CCC3 12551524 FLSBKZBTVUNPFA-MRXNPFEDSA-N 480.590 3.887 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2F)cc1 12630679 VZRVNJXQNOZIJI-UHFFFAOYSA-N 464.465 3.886 0 40 JHAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)o2)cc1 12643109 LUNNASWHDCYKRP-IBGZPJMESA-N 468.579 3.973 0 40 JHAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NC(=O)Nc1ccc2c(c1)OCCO2 12754549 DWXBIPJCRHEEIZ-UHFFFAOYSA-N 450.422 3.555 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12779485 FPQVLRNRRJLMPV-HSZRJFAPSA-N 453.564 3.764 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3OC(F)(F)F)C2)cc1 12817080 JVHJFKQUJZOZFP-AWEZNQCLSA-N 458.458 3.633 0 40 JHAB COCCN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12873984 HYCFPWWHXLYMJH-KOSHJBKYSA-N 482.378 3.608 0 40 JHAB biogenic O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 12916064 FTQKXOKPNTYQDQ-UHFFFAOYSA-N 455.864 3.806 0 40 JHAB CC(C)[C@@H](NCC(=O)NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 12996557 KWAALVOSQDNDNR-HHHXNRCGSA-N 451.611 3.915 0 40 JHAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccccc2)cc1 13499208 QYKKEGOSJWWEEB-UHFFFAOYSA-N 476.554 3.999 0 40 JHAB COc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 13677440 LIPPCZPQNDPESA-OAQYLSRUSA-N 458.923 3.944 0 40 JHAB CC[C@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715267 UUIWEZSCPSBFAC-MRXNPFEDSA-N 476.311 3.614 0 40 JHAB COc1ccc(N2C[C@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)cc1 13944451 GKBFBNGORLMCQM-MRXNPFEDSA-N 452.536 3.865 0 40 JHAB Cc1nn(C)c(C)c1CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1 14240611 YOLZKVHMXMGGKC-UHFFFAOYSA-N 451.807 3.504 0 40 JHAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 15913690 SNDDWMGXQCTTOJ-UHFFFAOYSA-N 483.933 3.766 0 40 JHAB COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2OC)cc1 16044610 OKIZWDJVBXKHGG-UHFFFAOYSA-N 478.501 3.825 0 40 JHAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OCC 17051388 CVODULLUTVYEEC-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c(=O)n(-c2ccccc2)n1C 17303113 VTSPHFPLTHNHEF-UHFFFAOYSA-N 458.518 3.665 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cc(Cl)c4c(c3)OCCCO4)cc2)C[C@H](C)O1 17543306 CIMKFYCMURVGBQ-HOTGVXAUSA-N 495.981 3.656 0 40 JHAB COC(=O)c1c(COC(=O)C2CCN(C(=O)c3cccs3)CC2)nc2ccccc2c1C 17978460 GWPIFCIOFXMTKU-UHFFFAOYSA-N 452.532 3.987 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)ccc1Cl 19868090 NHCFEXAGDRPDHP-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008910 SMXKNFVLXBSEKL-QHCPKHFHSA-N 468.575 3.931 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)Cc2ccccc2)cc1 20011096 UANDWHQTKAVBQG-LJQANCHMSA-N 498.601 3.781 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccccc2)cc1 20041092 ZRIGDNQVROLPBB-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB COc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1-c1ccc(CO)o1 20153497 WPWFTFWSNDUKCZ-UHFFFAOYSA-N 472.519 3.600 0 40 JHAB O=S(=O)(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 20456370 CHVKFYXHAGEBCZ-UHFFFAOYSA-N 455.920 3.617 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c(Cl)c1 20493433 DTEQNXFULWVIMF-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1 22271665 FHDOLIKHXRBQQA-XMMPIXPASA-N 466.559 3.816 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1 22535642 OLOZALJFZOAODH-IBGZPJMESA-N 470.566 3.945 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1 22536510 CONNCIFGINOMSW-GOEBONIOSA-N 454.951 3.766 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2ccccc2OC)N2CCN(c3ccccc3F)CC2)c1=O 22696945 ANPYHIDZXYBDGP-RUZDIDTESA-N 451.542 3.942 0 40 JHAB Cc1cc(O)c([C@@H](c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698259 AMBFVCOGOQPWGC-AREMUKBSSA-N 474.536 3.949 0 40 JHAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 22934216 KISYVGZYWPYOQU-UHFFFAOYSA-N 476.543 3.537 0 40 JHAB COc1cc(CCC(=O)OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1 24196555 UXDCEFSPOODSET-UHFFFAOYSA-N 480.483 3.547 0 40 JHAB COc1ccc(CN(C(=O)Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1OC 28228530 JDWGEURUXIXJQX-NRFANRHFSA-N 453.560 3.615 0 40 JHAB O=C(CCN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1cccc(Cl)c1 28897296 MAYAACRVSHGJGU-UHFFFAOYSA-N 468.907 3.944 0 40 JHAB Cc1ccc2c(c1)[C@@]1(S[C@@H](C)C(=O)N1c1ccc(Cl)cc1)C(=O)N2CN1CCOCC1 31793182 LQZDBBBPGBJKRF-QMHKHESXSA-N 457.983 3.606 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC[C@@H]1C 32738318 BQAZBIWEKLUDCI-HOTGVXAUSA-N 456.568 3.626 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C(C)=O)c3)nc(O)c2C1 33028774 MAADFHKXFNFUJO-UHFFFAOYSA-N 478.574 3.683 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1 33326432 ZHHWZVXEYLJBAN-LJQANCHMSA-N 451.591 3.559 0 40 JHAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 33601046 SEXLUWWPBAUDSE-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB COc1ccccc1-c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(C(=O)C3CC3)CC2)o1 40488417 UNYLOFKQVCJGKQ-UHFFFAOYSA-N 481.574 3.550 0 40 JHAB Cc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c1 41077440 UHGIHVNAHINRNX-UHFFFAOYSA-N 466.592 3.538 0 40 JHAB CCCCCCNC(=O)[C@H]1CCCN(CC(=O)Nc2ccnn2Cc2ccccc2Cl)C1 58156947 BAASROWWYGPPRP-FQEVSTJZSA-N 460.022 3.932 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985340 RZNYEKIDEQCTIG-NRFANRHFSA-N 458.923 3.944 0 40 JHAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cc(Cl)ccc4C)CC3)=C2C(=O)OC)cc1 67689676 QBNZWHYDNDDBSU-XMMPIXPASA-N 499.011 3.650 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1csc(-c3nc[nH]n3)n1)CC2 72280529 PMBMOZSNPQFTMT-SFHVURJKSA-N 453.549 3.795 0 40 JHAB CC(=O)Nc1ccc(C2=C[C@@H](c3cccc(Br)c3)n3nc(CCCO)nc3N2)cc1 100892591 VULVAJNLHKDOOO-FQEVSTJZSA-N 468.355 3.980 0 40 JHAB Cc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl 101258506 ZHZTVDTULIWDTL-BHEHWHSMSA-N 457.914 3.883 0 40 JHAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@@H]43)n2)cc1 101262385 IFAHPKJYVYFKJP-FCHUYYIVSA-N 472.505 3.506 0 40 JHAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 197809152 ZKSWMNASYGOJQL-CQSZACIVSA-N 464.349 3.890 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 222825577 VMMDUZIQJDVYQY-UHFFFAOYSA-N 494.997 3.638 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223152714 GPBAUTNFWUWPFV-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196076 MSWNZTPJRMEYRV-LOSJGSFVSA-N 477.634 3.576 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223209311 SMUNRKXSACDPSX-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 223432853 QDSHAOBWCSHKAX-UHFFFAOYSA-N 462.622 3.852 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225045592 FZOUWFCUUHHKIF-RBUKOAKNSA-N 494.057 3.601 0 40 JHAB CCOc1cccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225745758 KTACJUFTEVAGGX-UHFFFAOYSA-N 454.573 3.989 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[C@](C)(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)C(C)C 253388032 AQOHICYLWWFGDN-COBOJONBSA-N 468.660 3.510 0 40 JHAB biogenic COc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)cc1OCc1ccccn1 257228697 FUWLWWCHQLGRBR-LJQANCHMSA-N 472.545 3.877 0 40 JHAB COc1ccc(C(=O)N2CCC3(CC2)C[C@H](Cc2cccc(F)c2)N(CC(C)C)C3=O)cn1 257231218 GFVGKGHPSQAXDW-QFIPXVFZSA-N 453.558 3.951 0 40 JHAB COc1ccc(CN(CC(=O)O)C(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccc(C)cc2)cc1 257338881 YZGXNPVCRMELTF-RUZDIDTESA-N 472.541 3.684 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 260797897 OEAUPFGUYWEEGN-OAQYLSRUSA-N 485.650 3.627 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)c1 408551934 KBVOESPESZMRQQ-CQSZACIVSA-N 483.384 3.506 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)c(OC)cc1Cl 408589433 FPMWSSSCBRJAED-UHFFFAOYSA-N 477.366 3.715 0 40 JHAB COc1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)cc1Cl 408593348 NIJSBTWUNWPLJX-SECBINFHSA-N 467.758 3.970 0 40 JHAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1 408602860 JMNIEAAQEFZCEA-LBPRGKRZSA-N 459.337 3.681 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)sc2c1CCCC2 408693067 FHJTUXZJLJLJQC-UHFFFAOYSA-N 492.619 3.849 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)c1 408920405 GHRHCHNOKRIUOE-UHFFFAOYSA-N 466.625 3.547 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Oc2ccccc2)cc1 408923146 ADHJSSYEFOHFJI-UHFFFAOYSA-N 483.565 3.733 0 40 JHAB COc1c(/C=c2/sc3nc4c(Br)c(C)c(C)cc4n3c2=O)ccc2c1OCO2 408980742 XAIDJGMLIXENER-VGOFMYFVSA-N 459.321 3.574 0 40 JHAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585286035 GZJZOBVBJVENSQ-RNJDCESWSA-N 460.659 3.545 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCc3cccnc3)cc2OCCCCCN1 643572884 KXGMSMHOPCAFIW-UHFFFAOYSA-N 472.589 3.693 0 40 JHAB COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1 1772593466 MXAZSKBTKUGBLI-UHFFFAOYSA-N 468.627 3.956 0 40 JHAB Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2c2ccccc12 1904239 YMJRUUGGQIHHJX-UHFFFAOYSA-N 451.577 3.961 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1 3383371 QQLRFGIJGXDHBV-QGZVFWFLSA-N 451.548 3.680 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2N2CCOCC2)cc1 6146278 DPONPIOYOBVPOK-UHFFFAOYSA-N 481.574 3.975 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCCCC2)cc1 6442382 OBRVVTOWJOBVLC-DEOSSOPVSA-N 458.566 3.764 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@@H](C(=O)NC2CCCC2)c2cccnc2)no1 6548888 HSJZTHPOETYPFE-XMMPIXPASA-N 469.586 3.772 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 8443153 LTDNNEDBLGXEAU-XOBACGFXSA-N 490.581 3.650 0 40 JHAB Cc1cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c(C)n1[C@@H]1CCS(=O)(=O)C1 8727707 OEDBKVZEBZHMCW-QGZVFWFLSA-N 476.649 3.903 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(Cc2ccccc2)o1 8861260 NAPVVPXMSQYJJL-UHFFFAOYSA-N 486.619 3.874 0 40 JHAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2)cc1C 9120697 BVBWEMZGKWWETH-NRFANRHFSA-N 469.632 3.894 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)C)cc2)cc1OC 9252635 IVVPUHRBQWDORU-PKTZIBPZSA-N 462.550 3.752 0 40 JHAB CCc1ccc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccc(OC)cc4)c(=O)[nH]c3c2)cc1 9429664 SXYQBTQGEGTPHV-UHFFFAOYSA-N 478.526 3.890 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9449290 TXMMTTHDBKHCDE-GCJKJVERSA-N 484.647 3.881 0 40 JHAB Cc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1 9465054 JHJHPSAXOYVUET-UHFFFAOYSA-N 456.593 3.725 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4OC)nnc23)c1 9495719 KONALWGYLLLRLZ-UHFFFAOYSA-N 487.541 3.781 0 40 JHAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1cccc(Cl)c1 9519687 QPAOQCBQBUFKMU-UHFFFAOYSA-N 473.982 3.720 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1 9589362 CMXJPDWQUHGHNU-UHFFFAOYSA-N 466.588 3.900 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9594886 VGHBGEBJBPTECK-UHFFFAOYSA-N 472.567 3.947 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1 9634989 JMWDXXOSMKWBPS-KRWDZBQOSA-N 460.486 3.744 0 40 JHAB COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)c(C)c4)n3)c2C)cc1OC 9638706 RJWYNFZHFOFXFT-UHFFFAOYSA-N 450.524 3.981 0 40 JHAB CCCn1cc(C(=O)NCCc2ccc(OC)c(OC)c2)c2nn(-c3ccccc3)c(=O)c-2c1 9661512 YKPAHAJNJZLTIE-UHFFFAOYSA-N 460.534 3.539 0 40 JHAB O=C1[C@H]2N=NN(CC(=O)N(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 9674592 JEDRYOFIUJGPDT-VXKWHMMOSA-N 459.893 3.998 0 40 JHAB CSc1ccc(C(=O)CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 9788934 HGXOYESKNAPAJX-UHFFFAOYSA-N 497.020 3.920 0 40 JHAB CCN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)CC(=O)Nc1c(F)cccc1F 10136775 WPIIMCNQNMLJJZ-UHFFFAOYSA-N 453.873 3.679 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1 10272553 BKAVHZPPCHASAI-UHFFFAOYSA-N 457.577 3.631 0 40 JHAB Cc1cc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)n([C@H]2CCS(=O)(=O)C2)n1 10551310 LPMDMYYIUGPKBO-JTQLQIEISA-N 452.747 3.529 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CC[C@@H](C)C2 11117614 JBYQJTNNWLSRTF-CQSZACIVSA-N 494.610 3.838 0 40 JHAB CCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 11318301 GSSNABXGMBSCOY-UHFFFAOYSA-N 453.383 3.745 0 40 JHAB CCN(CC)CCn1c(NC(=O)C2CCN(C(=O)c3cccs3)CC2)nc2ccccc21 11556656 NVRFXJQMYPNIPC-UHFFFAOYSA-N 453.612 3.931 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)cc1 11914311 AHPZBTSUSJWTJE-UHFFFAOYSA-N 494.960 3.963 0 40 JHAB O=C(COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccco3)C2)cc1)N1CCOCC1 12080336 CNOWTMHULVIWAK-HXUWFJFHSA-N 465.531 3.570 0 40 JHAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COCc2ccccc2)CC1 12170421 MLKXCQNXTCWSRN-HSZRJFAPSA-N 458.558 3.726 0 40 JHAB CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12 12414003 IBMVHKKTOPTDGK-UHFFFAOYSA-N 483.421 3.764 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1nc(Nc2ccccc2)c(S(=O)(=O)c2ccccc2)c1N 12415359 AOXZTGZUMYERIJ-UHFFFAOYSA-N 491.573 3.997 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478114 MFYGHRMPGJWXMR-NRFANRHFSA-N 480.500 3.663 0 40 JHAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 12512052 MPWHHFKTXOQBTG-KWJFTMPMSA-N 455.584 3.551 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)C2=O 12788000 CHJCUOKNVANRHT-OYLFLEFRSA-N 452.486 3.517 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)C1=O 12794710 JQHNWUJRQQVALJ-VWLOTQADSA-N 497.020 3.666 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC3CCCC3)[C@@H]4C2=O)c1 12880555 HRVPYYPZJFBQSJ-RIFZOBPSSA-N 480.605 3.607 0 40 JHAB COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccco3)n2C)N2CCCCC2)cc1 13021559 BAXZKPOKPDVIGX-IBGZPJMESA-N 455.584 3.519 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13064691 MQNPBNQSULLGIF-VWLOTQADSA-N 490.608 3.524 0 40 JHAB O=C(O)CCn1c(SCC(=O)NCCCSc2ccccc2)nnc1-c1cccs1 13219339 ZAMUNTRBBQBHSI-UHFFFAOYSA-N 462.622 3.872 0 40 JHAB Fc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 13505273 KOVSTMUGQUUCSE-QFIPXVFZSA-N 452.534 3.973 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@@H]3C2=O)cc1 13803534 DSHAQGUAJNATGI-HJOGWXRNSA-N 457.486 3.705 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1 14016041 WQGLBCJQUABORT-SANMLTNESA-N 456.502 3.653 0 40 JHAB COc1ccc(NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)cc1S(=O)(=O)N1CCOCC1 14121508 APCSQBAKOMZLKZ-OAQYLSRUSA-N 466.987 3.748 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1I 14153989 KROAMALFKPYAAU-UHFFFAOYSA-N 477.389 3.820 0 40 JHAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cccc(S(=O)(=O)N2CCCCC2)c1 15027615 UDMVUOARNXZHDA-UHFFFAOYSA-N 490.935 3.770 0 40 JHAB COc1cccc(CNC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)c1OC 15829678 REFULEGWKYSJJE-UHFFFAOYSA-N 469.592 3.644 0 40 JHAB Cc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 15967691 OPXHLGNYZGUKKP-JLMYGFKKSA-N 476.536 3.644 0 40 JHAB biogenic C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)OCCO2 18109235 OYDLKUNXSOOAGG-OAHLLOKOSA-N 464.971 3.777 0 40 JHAB COc1ccc(N(CC(=O)Nc2cc(F)ccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20011330 NXBMQXIKWZGFRZ-UHFFFAOYSA-N 492.500 3.825 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 20019146 XZYBCIHUTYEDDR-OALUTQOASA-N 498.601 4.000 0 40 JHAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)c1 20577297 FCTQJHBUVQIFET-SANMLTNESA-N 460.555 3.719 0 40 JHAB COc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1 20644539 YSNSWTWWTSNAIY-UHFFFAOYSA-N 496.633 3.781 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(Cl)c(N)c(Cl)c2)cc1OC 20718619 YHKSXQUWIUJSQA-UHFFFAOYSA-N 475.332 3.601 0 40 JHAB COc1ccc(CNC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1 21117638 SCBDTJPHUJCOSZ-UHFFFAOYSA-N 481.599 3.810 0 40 JHAB C[C@@H]1CN(C(C)(C)CNC(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)C[C@@H](C)O1 21526646 SASNXVVVXGGVPU-KCZVDYSFSA-N 451.611 3.696 0 40 JHAB O=C(N[C@@H](CSCc1ccccc1)C(=O)NN=C1CCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 22022802 XORZBKGOFJNTCD-FQEVSTJZSA-N 485.522 3.581 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22696866 YCDPSSQULKJQQA-RUZDIDTESA-N 451.542 3.942 0 40 JHAB COc1ccc(C)cc1CN1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 22783817 DFIZBHLOLGTFKO-PMERELPUSA-N 498.627 3.769 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12 23125478 RKOPROOKMWHJCO-AWEZNQCLSA-N 485.947 3.590 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 25402582 ZQQXNKHBEAKKBH-UHFFFAOYSA-N 489.594 3.617 0 40 JHAB COc1ccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 28909671 KLDLIGJRXZFYIR-HUUCEWRRSA-N 488.562 3.545 0 40 JHAB CCOC(=O)c1c(CSc2nnc(N3CCOCC3)n2C2CC2)nc2ccccc2c1C 31190239 JQYLPYKFKSLCNQ-UHFFFAOYSA-N 453.568 3.775 0 40 JHAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 33599484 MZHHTLSPMJKNNM-UHFFFAOYSA-N 481.578 3.524 0 40 JHAB COc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1 41086265 YHKRZYCKKCERAZ-UHFFFAOYSA-N 454.537 3.799 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c(Cl)c1 44900119 IKDKVTVPHDHUII-UHFFFAOYSA-N 475.350 3.583 0 40 JHAB COc1ccccc1-c1noc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3sccc32)n1 48986899 UOFOJFAOGFBPDE-UHFFFAOYSA-N 460.515 3.574 0 40 JHAB Cc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)nnn1-c1ccc(Br)cc1 51317468 FABFGESHKKKLOU-UHFFFAOYSA-N 460.763 3.954 0 40 JHAB Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 58004870 LYXANPBFUQWRJL-UHFFFAOYSA-N 455.580 3.623 0 40 JHAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN([C@H](C)c3nc(-c4ccccc4)no3)CC2)cc1 62595161 BGACLGSIHCDIEV-LJQANCHMSA-N 489.605 3.623 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)[C@@H]1CS(=O)(=O)c2ccccc21 62640140 IWNXZIGTDCYXRT-GOSISDBHSA-N 491.418 3.502 0 40 JHAB COc1ccc(CNC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1 67289306 FHFMTDNBGXSJBU-UHFFFAOYSA-N 495.333 3.653 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc31)CCO2 67673502 ZEZODHQUYUKVPZ-UHFFFAOYSA-N 481.961 3.660 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@H](C)c3ccc(OC)cc3)c2=O)cc1 67673590 RPNILTGEAYGCGH-QGZVFWFLSA-N 493.585 3.558 0 40 JHAB Cc1cc(=O)c(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)nn1-c1ccccc1C(F)(F)F 68769141 KGLFSAPKFSFFRM-UHFFFAOYSA-N 471.414 3.815 0 40 JHAB O=C(NC[C@H]1OC[C@@H](N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@@H]1O)c1ccccc1 77263670 ALPBPJPGPXYATO-SDHSZQHLSA-N 452.501 3.525 0 40 JHAB biogenic,in-vitro Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 78623819 SIEGFCNRJQJILG-UHFFFAOYSA-N 498.605 3.543 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](CCSC)C(=O)Nc1cccc(F)c1)CC2 95471266 MIUUUQWYHSNGCY-LJQANCHMSA-N 461.559 3.671 0 40 JHAB CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 95680316 VZYFPJYRFFDDKS-GJULNNQYSA-N 490.637 3.740 0 40 JHAB biogenic CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)cc1 100399140 VXUOUEURLLOXRX-VSDWSMLSSA-N 476.529 3.723 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2CCCN21 101344419 NZYCMCCCVXKSJG-SQVYLTPJSA-N 451.526 3.888 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Cl)ccc3N12 101479997 GZLLFRIVKOZMQF-VFMKGFAKSA-N 462.933 3.587 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCCC1 143786851 ZWXPROMZFSBJQW-UHFFFAOYSA-N 463.559 3.757 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1C 222533764 JBQFQIQNJMRRDB-FUHWJXTLSA-N 450.988 3.935 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223693225 VLMCTCBJMYIMNQ-INIZCTEOSA-N 483.030 3.996 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1Cl 225535862 OBHVLCRQVGJQLV-CQSZACIVSA-N 468.934 3.695 0 40 JHAB O=C(Oc1cccc2cccnc12)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O 226388939 JNASBIMPKSETBB-BWJXLAHYSA-N 464.521 3.805 0 40 JHAB CC(C)n1nccc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257251619 JRLXJIXGYZDSKH-RUZDIDTESA-N 489.016 3.668 0 40 JHAB COc1ccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 260793157 KMIQJBGBFBBMTN-IBGZPJMESA-N 468.575 3.819 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 408545831 AMOFHDIFOJVLDQ-UHFFFAOYSA-N 498.557 3.876 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)c1C 408650776 BQRGMESFEGMHFS-HPVGEICNSA-N 496.563 3.819 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 408695955 WTYSZZAZTQLICI-QGZVFWFLSA-N 489.663 3.976 0 40 JHAB COc1ccc(CCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 408706310 ZSSKLIXIEZAYCC-UHFFFAOYSA-N 489.421 3.916 0 40 JHAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccncc5)c(=O)n42)c2ccccc2CC3)cc1 408757632 ODDSMFFZXOHFQX-QKSFETHESA-N 451.551 3.722 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408767147 DSCVTSYHYYSOSR-WLJFKGHSSA-N 498.626 3.656 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O 409045584 ZMAIPCFNGYZHJT-RGVLZGJSSA-N 464.499 3.987 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2CC)cc1 409058304 MGJBEAAJINXTII-UHFFFAOYSA-N 497.621 3.740 0 40 JHAB COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409123214 ANIQNYCENVOVCD-DEDYPNTBSA-N 456.520 3.704 0 40 JHAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 409126341 FLIHCTMWKHSJKL-QGZVFWFLSA-N 495.605 3.911 0 40 JHAB COc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1OC 409129380 GHMNEWBTCAMMKP-UHFFFAOYSA-N 466.865 3.781 0 40 JHAB Cc1cc(Br)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1C 409157086 UOSNUOJXNFWMBH-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Nc1ccccc1N1CCOCC1 409202679 SOTAPZMYWYAXRD-CPNJWEJPSA-N 457.939 3.852 0 40 JHAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)N(CC)CC)c(OC)c1 409377827 KCPJAVMWPJHCSC-OAQYLSRUSA-N 459.568 3.710 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NC3CCOCC3)ccc21 643575873 PVFFKPVYNCSTKW-UHFFFAOYSA-N 471.642 3.893 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)S(=O)(=O)c1ccccc1)OCCO3 919548 RNFMGDKUVNZQIB-UHFFFAOYSA-N 468.556 3.752 0 40 JHAB C[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 941729 GERVBCWQXWBBHL-HNNXBMFYSA-N 490.899 3.737 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 991032 KNZWQCRZFCLWIA-UNWWEEKCSA-N 478.548 3.992 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccccc5C)CC4)nc32)c1 1324546 XSRKGNWVYUFVJM-UHFFFAOYSA-N 456.550 3.508 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 1822654 APCVOPRHICHWHG-PZHBDVNGSA-N 480.611 3.529 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)CC1 3011576 PMIUJWBQZIITCQ-MJGOQNOKSA-N 495.502 3.903 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)CC1 3217718 MSJKWTYNZBLURS-FQEVSTJZSA-N 491.613 3.798 0 40 JHAB CCS(=O)(=O)c1ccc2oc(=S)n(CN(C)CCc3ccc(OC)c(OC)c3)c2c1 3243564 XTSACJXOBRCWIH-UHFFFAOYSA-N 450.582 3.907 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C 8582569 LHTCAGAAAATYPB-UHFFFAOYSA-N 498.543 3.704 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 8719983 ZHEYTEDFJQZLCJ-LJQANCHMSA-N 476.562 3.628 0 40 JHAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1Cl)c(=O)n2Cc1ccccc1 8824679 SXWAPMXAQZIHMG-UHFFFAOYSA-N 479.968 3.746 0 40 JHAB Cn1c(=O)c2c(nc(NCCCc3ccccc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 8926326 VVIGDEXNGDSIQP-UHFFFAOYSA-N 472.376 3.834 0 40 JHAB O=C(COc1ccccc1Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8966102 GASCBHNPMVUBEM-UHFFFAOYSA-N 474.542 3.886 0 40 JHAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 9056206 YRBPAVZGLRINQR-UHFFFAOYSA-N 490.545 3.750 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1 9228294 OEYKBMSWFRVIDV-UHFFFAOYSA-N 484.559 3.647 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 9252385 IZNAWNOXWPSZPU-UHFFFAOYSA-N 494.569 3.925 0 40 JHAB CC(C)n1ncc2c(C(=O)NCc3ccc(N4CCOCC4)nc3)cc(-c3ccccc3)nc21 9376585 LNWZDMXKRQLJTO-UHFFFAOYSA-N 456.550 3.841 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1C 9463544 XVDQRFADKAPASU-QGZVFWFLSA-N 469.538 3.867 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 9477484 GHDGGDKRFGTOBU-UHFFFAOYSA-N 496.614 3.631 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cc1 9515214 COXMQEZSENBILX-MRXNPFEDSA-N 450.988 3.742 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 9540166 OXQJPGFPIZGYAA-OXJNMPFZSA-N 472.513 3.704 0 40 JHAB COc1cccc([C@H](CNS(=O)(=O)c2c(C)noc2C)c2c[nH]c3ccccc23)c1OC 9594421 FMOSCHFXSXEHSA-IBGZPJMESA-N 455.536 3.900 0 40 JHAB COc1ccc(OC)c(NC(=O)Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)c1 9659194 BQXYYSTUNVDBJM-UHFFFAOYSA-N 457.508 3.611 0 40 JHAB CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2cc(Br)ccc2Cl)[nH]c1=O 9660392 GJCWLEMWRRUXDZ-UHFFFAOYSA-N 450.724 3.803 0 40 JHAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)c1C 9666543 VBOBLSUXIHHVOG-UHFFFAOYSA-N 486.443 3.648 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9987993 UMQAIYVEIHPODG-QGZVFWFLSA-N 478.958 3.575 0 40 JHAB COc1ccc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2c1 10187143 OTWQMAAMEBNLGY-GFCCVEGCSA-N 457.986 3.812 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 10815233 DETSGPLRVTXIGL-UHFFFAOYSA-N 459.612 3.559 0 40 JHAB CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 11004658 WXNGYCIAKSMFAU-UHFFFAOYSA-N 477.558 3.710 0 40 JHAB Cc1oc(-c2cccs2)nc1COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 11210061 AVOHILOCDZGFOS-OAHLLOKOSA-N 452.488 3.844 0 40 JHAB COC(=O)C1=C(C)N(C(C)C)C(=O)[C@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402650 WVEHDXZTRKWFLF-KRWDZBQOSA-N 453.244 3.722 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n2nc(-c3ccccc3)nc2c2c3c(sc21)CCC3 12408154 SMFUVDUGRPWOCP-UHFFFAOYSA-N 471.542 3.909 0 40 JHAB CCOC(=O)C[C@@H](NC(=O)CSc1nnnn1-c1ccc(Cl)cc1)c1ccccc1Cl 12413235 WUDJUYCIPODBIM-QGZVFWFLSA-N 480.377 3.872 0 40 JHAB CCn1c(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 12603866 XDDMHWDGUYWQAX-OAQYLSRUSA-N 494.642 3.896 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1OC 12610487 WXLAWBBJQWACIO-UHFFFAOYSA-N 450.535 3.947 0 40 JHAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 12630522 ANFMYNMWFGUMBT-UHFFFAOYSA-N 461.348 3.866 0 40 JHAB CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 12700577 PGJYXTPZLXQIQY-UHFFFAOYSA-N 473.942 3.830 0 40 JHAB COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC 12712871 RZBSSFRYWRGCFS-WAIKUNEKSA-N 466.586 3.858 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1 12762769 GAHQUAVCRXFKGL-UHFFFAOYSA-N 497.960 3.790 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC[C@H](c1ccccc1Cl)N1CCCC1 12774575 CWFYJRVAGMELNX-OAQYLSRUSA-N 469.994 3.955 0 40 JHAB CCc1ccc(Cl)c(CC)c1NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 12791008 SGFQYVCDRIXPSG-UHFFFAOYSA-N 481.014 3.676 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)C(=O)N(c3ccc(C)cc3)C2=O)cc1 12804746 JJBODFDTPNYZPC-DEOSSOPVSA-N 496.523 3.677 0 40 JHAB CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)CCC2 12899475 BJFYUOSHOHFCFO-IBGZPJMESA-N 469.390 3.654 0 40 JHAB Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 12909284 PTPVICZGXZZFOE-UHFFFAOYSA-N 450.495 3.887 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC 12917923 RIPRQTSDSVBGDR-KRWDZBQOSA-N 483.384 3.648 0 40 JHAB CC[C@@H](C)N(C(=O)COc1ccc2cc(Br)ccc2c1)[C@H]1CCS(=O)(=O)C1 13096556 LEDLBVDGYHBBSD-KDOFPFPSSA-N 454.386 3.795 0 40 JHAB CN(CC(=O)NCc1ccco1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 13110206 ODMALBJGDFQBDX-ZRDIBKRKSA-N 498.539 3.692 0 40 JHAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCc2ccccc2C1 13120336 KJEWUNIFLMSUGX-UHFFFAOYSA-N 471.604 3.679 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1OC 13504673 GVBGWZWNODOYPX-SANMLTNESA-N 470.577 3.650 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504983 MGCRRHVPCHNXBJ-SANMLTNESA-N 488.567 3.789 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)cc1 13506277 KBUDDAHJXIHOMT-XMMPIXPASA-N 495.601 3.908 0 40 JHAB CCn1c(SCc2cccnc2)nnc1C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 13565109 LDAYSQMVWMZEFC-UHFFFAOYSA-N 485.635 3.756 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c(OC)c1OC 13567361 BLAJOOHBEKFHDI-AWEZNQCLSA-N 471.510 3.701 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 13676825 UXSSVNPNPRCJRC-QFIPXVFZSA-N 488.949 3.952 0 40 JHAB Cc1cc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)ccc1NS(=O)(=O)c1ccccc1 13677219 NUFWCBLVLKXVGU-FQEVSTJZSA-N 493.585 3.957 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712830 FELLVGGBPQNZRW-OAQYLSRUSA-N 464.031 3.850 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 16020112 NGELTKUWSHSLIU-UHFFFAOYSA-N 468.531 3.609 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502193 QMWSLUVQCDFLSI-FAWUNYRSSA-N 480.536 3.971 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 19930851 LITRVNIPUOLYPL-CVDCTZTESA-N 482.602 3.779 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20017821 NOTCPZZJLSOQBU-HNNXBMFYSA-N 481.412 3.736 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(SC)n12)CN(C)CC4 20057871 JNISJIUGSYZRSH-UHFFFAOYSA-N 486.648 3.788 0 40 JHAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2cccc(F)c2)CC1 20412624 VYKBCKUYKZYXJM-UHFFFAOYSA-N 462.978 3.911 0 40 JHAB CCc1nn2c(=O)cc(COC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)nc2s1 21621293 IYOSRWQSIKLMJI-LJQANCHMSA-N 461.499 3.525 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(F)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786764 CBTYVQGWKAFUPP-LJQANCHMSA-N 458.511 3.709 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccccc2OC)N2CCN(c3ccccc3F)CC2)c1=O 22697618 JAORGDXSRPHRQH-SANMLTNESA-N 481.568 3.568 0 40 JHAB Cc1cc(C(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c(C)n1C 22804693 FYVHKHOSRXIJMW-UHFFFAOYSA-N 481.647 3.669 0 40 JHAB CN(Cc1cccs1)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccccc1F 22823839 OQDXLVBDXHUZJB-UHFFFAOYSA-N 456.495 3.720 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(c3ccccc3F)CC2)c1-c1ccccc1 22998039 JCEKAZKQZYEOOT-UHFFFAOYSA-N 463.509 3.837 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(C)cc4)no3)c2=O)c1 23126297 OZPPWGBCNMYSRT-UHFFFAOYSA-N 458.474 3.689 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1 23652115 AIVNOZCZVRTLPC-UHFFFAOYSA-N 467.385 3.887 0 40 JHAB O=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)CC1 23908133 ZJFVROQAEUKQEO-UHFFFAOYSA-N 454.621 3.554 0 40 JHAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)C1=O 25223356 ZJEVWJKCZIPKMH-HMILPKGGSA-N 469.541 3.948 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 27228795 PCKOXLXEFVYJPW-UHFFFAOYSA-N 466.968 3.975 0 40 JHAB O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 40435113 JOAHVPNLVYCSAN-BTKWVRSESA-N 464.445 3.989 0 40 JHAB Cc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1 41077566 CIMDVSARQMGFKA-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2)CC1 57058711 JVKNHLRMSRYEGX-KRWDZBQOSA-N 450.539 3.502 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3F)c2=O)cc1C 57427033 QVFQCGDZDNUMTH-UHFFFAOYSA-N 455.486 3.807 0 40 JHAB Cc1ccc2c(c1)N(C(=O)CSc1nnc3n(Cc4ccco4)c(=O)c4sccc4n13)CCO2 64590723 WZTVCSGWNDJNOJ-UHFFFAOYSA-N 493.570 3.573 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)c(N(Cc3ccc(F)cc3)C(C)=O)nc3ccccc32)c1 64791425 YXZOESBTHFLPCL-UHFFFAOYSA-N 486.503 3.930 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc31)CCO2 67689489 GHKUGJUDYIHTSA-UHFFFAOYSA-N 475.932 3.599 0 40 JHAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)Nc4ccccc4)cc3)[C@H]2CO)cc1 72321341 LEUYGEFKHGRISZ-ILBGXUMGSA-N 461.518 3.800 0 40 JHAB biogenic,in-vitro COc1cc(OC)cc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C2=O)c1 96398813 AXDVUAZQXGAKER-GIJQJNRQSA-N 478.473 3.772 0 40 JHAB Cc1ccsc1/C=C(/NC(=O)c1ccccc1)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100392503 MNQLVIRPZJLBGX-PDQMUUICSA-N 459.571 3.635 0 40 JHAB biogenic,in-vitro O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100517944 AFXJSRMXIYMRBN-AAVDJNOTSA-N 476.532 3.977 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=c3/o[nH]c(C)c3C)cc2)cc1NC(=O)c1ccco1 105334291 RDLOHSUASBUOJT-ZZIIXHQDSA-N 494.529 3.920 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1C 168912911 ANMDAZTVQPOPPL-INIZCTEOSA-N 459.340 3.909 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222520880 RAIDCDLPPJAFTL-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 222682777 JKFLWZWWDXYLSY-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 222990497 MKTZUADPKQKSNM-LJQANCHMSA-N 460.530 3.700 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1Cl 223211564 VNANMJHZUXDQLE-FQEVSTJZSA-N 471.044 3.943 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224387920 QUXHPBFPZZPISJ-XMMPIXPASA-N 499.608 3.543 0 40 JHAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224403096 UQPVLJFODBKTAA-CYBMUJFWSA-N 450.973 3.743 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)ccc21 225160854 VGIWKXKFWXUATQ-UHFFFAOYSA-N 491.610 3.964 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1NC(=O)C(C)C 225507547 RPPUIVNUHBVLFJ-UHFFFAOYSA-N 460.581 3.840 0 40 JHAB COc1ccc(-c2nnsc2C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 225887515 AEHLTFLJWNXIJK-QFIPXVFZSA-N 486.553 3.938 0 40 JHAB Cc1nc2cc(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc2n1C 225893009 MNXXUEPQOCTPGK-RUZDIDTESA-N 454.530 3.648 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 230061850 ZPZPNFJGMOEASD-QPXUXIHVSA-N 453.473 3.854 0 40 JHAB CCOc1ccc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc1OCC 254531935 CXXJDRKGHHIWAT-UHFFFAOYSA-N 472.364 3.926 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(C(=O)c4ccccc4OCC(=O)O)[C@H]3C[C@@H]21 257225476 FGIZADJZBABHEW-ZVEOBBNSSA-N 467.518 3.778 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCn1ccnc1 257239080 HNWOCGNPOOPGSG-UHFFFAOYSA-N 455.530 3.516 0 40 JHAB COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2cccc(-n3cnnc3)c2)C1 257327713 XCJHVEQCLRYSIG-LJQANCHMSA-N 456.506 3.878 0 40 JHAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 260720820 UQBPIELDAMZJSG-KRWDZBQOSA-N 473.618 3.895 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260852140 DUILYDWNAIAZPJ-GOSISDBHSA-N 494.057 3.610 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)C2)cc1 260894793 FTXIPFMZRQNBIY-KRWDZBQOSA-N 473.620 3.992 0 40 JHAB CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1cc(Br)ccc1O 408542958 LVODNOWJERWHBM-UHFFFAOYSA-N 459.325 3.779 0 40 JHAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)cc1Cl 408578228 KIMVSQXKRCBPMK-QGZVFWFLSA-N 489.359 3.874 0 40 JHAB O=C(NCCCN1CCOCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 408620066 MSRJEOSCKFDHMS-UHFFFAOYSA-N 493.629 3.534 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408646643 VWUCEJZBYHNYJO-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408669781 RZEONAOILWYBPR-WTNSVLODSA-N 472.541 3.797 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c(C)c1 408674153 YNBOWINPMYZZSR-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 408736474 VEAGFQAQXUKFQD-UHFFFAOYSA-N 486.977 3.999 0 40 JHAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2ccccc2C(C)C)n1C 409060848 WOLJTMCWBBHSNP-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1 409410043 SSQMZRVIDQUAPP-UHFFFAOYSA-N 450.347 3.900 0 40 JHAB O=C1CN(C(=O)CC23C[C@@H]4C[C@H](C2)CC(C(=O)N2CC(=O)Nc5ccccc52)(C4)C3)c2ccccc2N1 512298679 HXOSDRAIQQTXMB-YFDGZGANSA-N 498.583 3.934 0 40 JHAB CC(=O)N1CCC(C(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)CC1 643559425 WFTBCAFEZAKGNP-AREMUKBSSA-N 490.044 3.890 0 40 JHAB Cc1cc(=O)oc2cc(OC[C@H]3CO[C@@H](COc4ccc5c(C)cc(=O)oc5c4)CO3)ccc12 1677619 MJINOXDTNMZSDA-PMACEKPBSA-N 464.470 3.758 0 40 JHAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1OC 2100748 MHLCIBFFQKLXFU-HFZDXXHNSA-N 459.546 3.813 0 40 JHAB biogenic O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1cccc2nsnc12 2604440 WBVQVCGNSSQWDQ-UHFFFAOYSA-N 492.542 3.950 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)c(Br)c1 2623848 DRPRPWNRGAYRFN-LJQANCHMSA-N 450.720 3.817 0 40 JHAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)c2C1 3284307 PEMYAOUVGRWCQV-ZDUSSCGKSA-N 463.559 3.804 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(c3ccccn3)CC2)cc1OC 8707165 FWWOBIRWJMVWKY-OAQYLSRUSA-N 491.617 3.660 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1nnc(C)n1Cc1ccccc1 8709515 ZDDDDNWXUIASSY-UHFFFAOYSA-N 482.997 3.666 0 40 JHAB CSc1nc2nc(C)c(CC(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)c(C)n2n1 8719692 MIURTWOBWUOGNM-UHFFFAOYSA-N 483.985 3.900 0 40 JHAB CCc1cccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nnc2N2CCOCC2)c1 8721505 FWDMCVDKTVKIHD-MRXNPFEDSA-N 462.579 3.756 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccc2c(c1)CC(=O)N2 8745721 NNPSRGAGTMGXHN-UHFFFAOYSA-N 458.543 3.855 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc3n2)o1 8901984 FHJQUJVVBYGYMN-UHFFFAOYSA-N 480.546 3.555 0 40 JHAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 9067352 HMSQVWQXRFGUCU-XLIONFOSSA-N 489.594 3.801 0 40 JHAB CN(C)P(=NC(=S)Nc1ccc(I)cc1)(c1ccncc1)N(C)C 9090849 KRZVSZNQOCDUGS-UHFFFAOYSA-N 473.324 3.863 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c1 9156414 RPGXAQMDACDEAR-QDPGVEIFSA-N 487.556 3.988 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccccc1SCC(=O)NCc1ccco1 9245729 PQTKCQJRRLMNBP-UHFFFAOYSA-N 453.520 3.907 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(-c2ccccc2)cc1 9254867 CHGSNYJAESYRMR-UHFFFAOYSA-N 450.560 3.864 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nnc2-c2ccccc2)cc1 9335900 WULFIZGHOQAVRN-UHFFFAOYSA-N 490.589 3.621 0 40 JHAB CCOC(=O)C1=C(C)Nc2nc(-c3cc(OC)cc(OC)c3)nn2[C@H]1c1ccc(OC)cc1 9496167 JTCNUWLZNHJUCE-NRFANRHFSA-N 450.495 3.823 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 9540164 OXQJPGFPIZGYAA-JXFKEZNVSA-N 472.513 3.704 0 40 JHAB Cn1cccc1C(=O)NC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1 9634252 OQVBAGYZCNWMPT-VAWYXSNFSA-N 474.542 3.511 0 40 JHAB CC(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9666148 IWBJSGOBRZYIDW-UHFFFAOYSA-N 453.967 3.518 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9734095 FGDTVPWIKVJKBU-QFIPXVFZSA-N 457.596 3.659 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c(C)c1 9749506 GCKUYAJIZDJSLF-OAQYLSRUSA-N 471.623 3.608 0 40 JHAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9778027 LGIDWQCBKZCOIK-RUZDIDTESA-N 476.504 3.529 0 40 JHAB Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c(C)c1 9888636 HHBXJNIFXOTENE-UHFFFAOYSA-N 468.531 3.642 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9948977 KETYLQVABSRYBJ-UHFFFAOYSA-N 488.979 3.651 0 40 JHAB O=C(c1ccc(SC(F)(F)F)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 11005089 GJBRHLITAUZTTJ-UHFFFAOYSA-N 462.490 3.974 0 40 JHAB C=C1c2ccccc2C(=O)N1CCC(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1 11744366 CXIRRNSMSDIEOB-UHFFFAOYSA-N 452.561 3.963 0 40 JHAB COc1ccc(C)cc1NC(=O)CNC(=O)CSc1nccn1-c1cccc(Cl)c1C 12603641 IXKPXJYEAIUJLN-UHFFFAOYSA-N 458.971 3.998 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCCCN(C)c2ccccc2)cc1OC 12607236 IHMGGJAQSRFBKV-UHFFFAOYSA-N 477.561 3.978 0 40 JHAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 12660757 PUSBRGIEWYJAKU-SNRMKQJTSA-N 459.992 3.508 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)n1Cc1ccco1 12819345 CUKKLJJOFSETKH-UHFFFAOYSA-N 461.971 3.546 0 40 JHAB C[C@H]1CCCN(C(=O)CSc2nnc3n(CC(=O)N4[C@@H](C)CCC[C@@H]4C)c4ccccc4n23)C1 13085762 IOSXTUYNLQGPEN-FHWLQOOXSA-N 482.654 3.824 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956383 WIVXMKLAVCXNOH-UHFFFAOYSA-N 473.628 3.802 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COc3cccc(-n4cnnn4)c3)c2C)cc1OC 14022712 LVIDDSSQLDMOBR-UHFFFAOYSA-N 461.522 3.602 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 14252083 VLZOIBHEJGITQJ-OAQYLSRUSA-N 499.633 3.636 0 40 JHAB O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCN(Cc2ccccc2)CC1 15345425 VAHXUIIMCSDOIX-UHFFFAOYSA-N 453.539 3.585 0 40 JHAB COc1ccc(N(CCC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2C)cc1 15498630 YILZVRZMJUCZAD-UHFFFAOYSA-N 481.574 3.635 0 40 JHAB CN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 16187934 QAPHTUCBTAGFKO-UHFFFAOYSA-N 466.184 3.693 0 40 JHAB CCN(CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 16750962 KZTVCSDPXXZPRY-OAQYLSRUSA-N 452.482 3.606 0 40 JHAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O 16835238 QPYVLUKGDYYSMN-LBPRGKRZSA-N 471.970 3.995 0 40 JHAB CCn1cc(C(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839023 LJYLCCLDZXJMEJ-UHFFFAOYSA-N 495.539 3.503 0 40 JHAB CCN(CC)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3Cl)S2(=O)=O)c(C)c1 16840024 NLBKSHNYHJWGBM-UHFFFAOYSA-N 479.046 3.886 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)cc1 18244845 PALNRDLUJQCCEN-LFVIRAHLSA-N 490.556 3.969 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1C 19234236 AOWRZDRZJVKGSY-UHFFFAOYSA-N 454.615 3.712 0 40 JHAB C[C@H](C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 19976651 XLFSRYOCQDTWEF-OCCSQVGLSA-N 466.563 3.779 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20020838 NTCYJOKMWOFEDF-HNNXBMFYSA-N 469.401 3.784 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 20049184 DRIPKXHHPWLBPS-UTKZUKDTSA-N 476.595 3.525 0 40 JHAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(C3CCCC3)CC2)cc1OC 22928591 DYYBPHVXKXMBQT-XMMPIXPASA-N 454.619 3.845 0 40 JHAB CCCCCn1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2c1=O 23079039 AKOAVPKGTLEANJ-INIZCTEOSA-N 464.522 3.729 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 23469113 FYEFMQKXJMKNBE-UHFFFAOYSA-N 478.888 3.940 0 40 JHAB S=c1n(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(-c2cccs2)n1C1CC1 23473664 DMXRGCLPZGHHBQ-UHFFFAOYSA-N 455.609 3.981 0 40 JHAB Cc1nc(-c2cc(C)n(CC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2C)cs1 25248421 UXNHNTXNKYTNGU-HSZRJFAPSA-N 456.587 3.866 0 40 JHAB Cc1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c(C)n1Cc1ccco1 25347614 SZDAZFKRZGYGKB-UHFFFAOYSA-N 491.979 3.908 0 40 JHAB O=C(C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 27664171 KTGHYSZHVMHWCI-FQEVSTJZSA-N 455.923 3.885 0 40 JHAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)[C@H]1CCCN(c2cnccn2)C1 29754064 YUZDMUQNHQRPNV-HNNXBMFYSA-N 450.370 3.877 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 32966561 PEPCWSWFGXJRAI-MRXNPFEDSA-N 481.902 3.847 0 40 JHAB COc1ccc(OCC(=O)Nc2ccccc2OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 33068228 BFLYTFOGFWNETQ-UHFFFAOYSA-N 465.893 3.953 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 36440982 XLPIWTBZAXCBKC-UHFFFAOYSA-N 457.578 3.763 0 40 JHAB CSCC[C@@H](NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)O 36580015 TXQCLHAUCBVQDV-GOSISDBHSA-N 457.504 3.595 0 40 JHAB biogenic Cc1cc2nc(COC(=O)c3cccc(NC(=O)[C@H](C)Oc4ccccc4)c3C)cc(=O)n2o1 41089654 RPJYMKDXCQCHBE-KRWDZBQOSA-N 461.474 3.667 0 40 JHAB COC(=O)CNC(=O)c1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)cc1 43744235 FACTUBOVXYCELV-UHFFFAOYSA-N 454.914 3.804 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccccc1 44928772 MIGBLKAIOMAPRW-UHFFFAOYSA-N 469.950 3.829 0 40 JHAB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1OC 89459810 DAOSJKUXTADJBF-HYARGMPZSA-N 456.480 3.859 0 40 JHAB O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 89878701 WTEFYLDUQOAJCW-UHFFFAOYSA-N 459.365 3.749 0 40 JHAB CC(=O)c1cccc(NC(=O)C(=O)[C@H](C(=O)c2ccccc2F)[C@@H]2OC(=O)c3ccccc32)c1 102987146 TWACPZUQKAKMOC-XUZZJYLKSA-N 459.429 3.947 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 113626328 ADYBNYIPCITXAX-PMACEKPBSA-N 450.516 3.660 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222473246 LOFOMNGHUKORDQ-LJQANCHMSA-N 479.602 3.600 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222627229 ODDNNDOEHHKIAS-JOCHJYFZSA-N 491.629 3.541 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222970946 SLHWZSNXYRDCIT-FQEVSTJZSA-N 488.606 3.731 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C)C(=O)NCc2ccccc2OC)cc1 223003378 CSZVLZVVYQYBDV-FQEVSTJZSA-N 462.546 3.816 0 40 JHAB C[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223071376 IVKLOBGVLHFYMR-SNVBAGLBSA-N 472.926 3.930 0 40 JHAB Cc1cc(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)ccc1Br 223526099 HUHJTNSZCPXYMO-UHFFFAOYSA-N 491.407 3.872 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1CCCN1CCOCC1 223531155 HEORITONQDSXDH-CLJLJLNGSA-N 490.677 3.790 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1ncc(Br)cc1Br 224047753 VDTZGQHFARWDDY-UHFFFAOYSA-N 459.163 3.864 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 224091861 NWWHYNKKGYFURI-KRWDZBQOSA-N 488.591 3.688 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 224174839 JPIAZTQJBDOQBE-HXUWFJFHSA-N 494.373 3.922 0 40 JHAB Cc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224644671 ZARVCMDWZJPXMB-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1 224740373 REPNQMQAZOARNX-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225142963 XWQZSAGWXYPYGV-QHCPKHFHSA-N 487.666 3.657 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 225580448 AJWHZFDMWNMEBK-UHFFFAOYSA-N 494.997 3.881 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1 226085821 PHFOWVULQYVJPD-UHFFFAOYSA-N 490.607 3.566 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]31 226401397 PSVROQUSGWSVJL-ODICJLLRSA-N 458.358 3.611 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)N[C@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 229995882 IBZBIEOVNWOVDH-YGWSKSRPSA-N 482.602 3.509 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC(Cc3nccnc3-c3ncc[nH]3)CC2)cn1 257307233 SXTXUKBJZHLYLR-UHFFFAOYSA-N 468.561 3.956 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260704152 AAWDEHMVWFXNGC-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260992540 QHOUFIXGMZIIPR-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408650547 BMPDSBFWNZQLEZ-CQSZACIVSA-N 463.303 3.685 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 408661252 MGRSHOIJHIDFDL-RAGBBULCSA-N 492.959 3.549 0 40 JHAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408662698 XLSMUXLWWKFKEE-CQSZACIVSA-N 479.316 3.705 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccccc1OCC 408738009 HSTUZKKAOGHFDC-WLJFKGHSSA-N 498.988 3.556 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2F)cc1 408921772 XCPCCKAJHBQOLG-UHFFFAOYSA-N 485.556 3.817 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccccc2)cc1OC 409112805 LOOPXEPDYVCWGA-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCc2ccccc2C1 409266730 YAQWCDUGYOKKEV-UHFFFAOYSA-N 470.978 3.782 0 40 JHAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409351040 XBHURIKCSBKJLE-UHFFFAOYSA-N 496.337 3.768 0 40 JHAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(Cn3cncn3)cc2)c2ccccc21 575443961 DFKRZUMFXOOBLD-JOCHJYFZSA-N 474.565 3.893 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)cc1 643564939 OIYIVPHIYONTCB-QFIPXVFZSA-N 491.632 3.644 0 40 JHAB Cc1ccncc1NC(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2 643575487 KNTMMZMNZONLNF-UHFFFAOYSA-N 452.599 3.851 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3313987 VYCWRYWKNUQIAF-UHFFFAOYSA-N 487.569 3.516 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(OC)cc3)o2)c1 3352809 YOKJSYGKQDGDBZ-UHFFFAOYSA-N 463.581 3.947 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)Nc4cc(C)on4)nc3c2)cc1 3442023 GDOCALXEBXVEAD-UHFFFAOYSA-N 474.520 3.664 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 8582773 DSLANSDNYNSJLF-DEOSSOPVSA-N 476.581 3.632 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)C1=O 8644236 GUWQLCSLRVHFPJ-DEOSSOPVSA-N 469.563 3.599 0 40 JHAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 8740651 HZVKEEHDMFSDGL-AWEZNQCLSA-N 483.931 3.534 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)Nc3ccc(CCO)cc3)c3c4c(c(=O)oc23)CCC4)O1 8791555 FGYCXWGMPGUESI-UHFFFAOYSA-N 463.530 3.938 0 40 JHAB biogenic COc1cc(C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(F)cc1 8824845 IGCUAMRYLMWUSQ-KRWDZBQOSA-N 472.513 3.656 0 40 JHAB C[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1ncc(Cl)cc1Cl 9171679 SDEHIBYQDDJLBW-LLVKDONJSA-N 456.351 3.753 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 9222509 OIZYZQJOJUJLCJ-CYBMUJFWSA-N 464.747 3.519 0 40 JHAB COc1cc(C)ccc1OCc1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303822 AWPTXVVXQCMFCB-CQSZACIVSA-N 456.524 3.559 0 40 JHAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@H]3CCCO3)c3ccccc32)cc1 9394839 OUZNNPNNNCXNQH-HXUWFJFHSA-N 451.592 3.767 0 40 JHAB COc1ccc(-c2noc(CCC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)n2)cc1OC 9415156 UYQSYHOYRRFRSH-UHFFFAOYSA-N 495.561 3.771 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc(C(=O)NC5CC5)c4)c(=O)c23)cc1 9464261 PWMYMIRZQNCUDY-UHFFFAOYSA-N 458.543 3.964 0 40 JHAB CCn1c(COC(=O)CCC(=O)c2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9468674 MDBJDEBGVBZJQY-UHFFFAOYSA-N 477.970 3.666 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)c1 9525761 LFBPXAAKVROKMZ-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB CCCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(OC)c(OC)c1 9593596 IDVUTXYIPQNPMP-UHFFFAOYSA-N 451.522 3.784 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@H]2COc3ccccc3O2)nc1C 9634275 DAYXUNZJNIZNBC-HXUWFJFHSA-N 496.541 3.545 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)cc3)nnc12 9831595 QLRJAMYJACCETF-UHFFFAOYSA-N 451.502 3.570 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4cccc(N5CCCC5=O)c4)C3=O)ccc2c1 9833944 UJRBHVGVLNVZHZ-HHHXNRCGSA-N 471.513 3.625 0 40 JHAB Cc1ccc(-c2nnc(CCC(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)o2)cc1 9869914 WMCDZERNARGUPY-QFIPXVFZSA-N 460.534 3.784 0 40 JHAB COCCCn1c(SCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCCS3 9961050 CUHSSWOYWFNUSK-UHFFFAOYSA-N 487.628 3.879 0 40 JHAB Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)NCc1ccccc1 10022769 ICBZPUZFGMOOEA-UHFFFAOYSA-N 491.613 3.964 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 10111380 DYGAIXJATMUTBS-UHFFFAOYSA-N 491.963 3.930 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 10540415 XIVDRGFCPPREKW-UHFFFAOYSA-N 457.640 3.737 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1ccncc1 12538878 FCUKUOJRBAAOPR-UHFFFAOYSA-N 457.474 3.840 0 40 JHAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 12543523 OFSZHNMDHMQYGJ-UHFFFAOYSA-N 458.562 3.908 0 40 JHAB Cc1cc(C)n(CCCNC(=O)c2cc(S(=O)(=O)NCc3ccco3)c(Cl)cc2Cl)n1 12690428 JRZNUUFWNHEAGJ-UHFFFAOYSA-N 485.393 3.698 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)ccc1Cl 12693498 CFSIGQPBFBWRLY-UHFFFAOYSA-N 494.813 3.671 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1 12694647 FJQRPGWKPOBXRP-JOCHJYFZSA-N 455.624 3.644 0 40 JHAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N(CCC(N)=O)c1ccc(F)cc1 12750332 KLDOPTLNTYJQKG-UHFFFAOYSA-N 474.554 3.598 0 40 JHAB CCN(CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)CC(=O)Nc1c(F)cccc1F 12777303 ZWZHBSPKFAAUIS-UHFFFAOYSA-N 465.522 3.591 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(I)cc2)cc1 12852920 SNSHEDNCIGQSPV-UHFFFAOYSA-N 464.303 3.660 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 12876645 LUXCMHVGVSOTBV-OZXSUGGESA-N 491.931 3.742 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCCSc2ccc(F)cc2)ccc1OC 12918094 NCIKJWZJNBVOJG-UHFFFAOYSA-N 454.589 3.777 0 40 JHAB CC(C)n1ncc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cnc21 12977693 YGSIWPPGFODFMX-LLVKDONJSA-N 456.355 3.625 0 40 JHAB COc1cc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc(OC)c1OC 12978965 YQKLGRLZMCWTME-UHFFFAOYSA-N 457.533 3.851 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc1 13027392 LQVIMUKTRISFMX-AYHJJNSGSA-N 462.637 3.873 0 40 JHAB CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13064690 MQNPBNQSULLGIF-RUZDIDTESA-N 490.608 3.524 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2C)no1 13505839 YMCYKHATAPJVME-LVXARBLLSA-N 498.624 3.921 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1OC 13581379 DUZVSXHLYABSDE-UHFFFAOYSA-N 488.347 3.583 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](C(=O)N[C@H]1CCCc3ccccc31)C(C)C)CC2 13629740 ALKRUXSCYWXVMK-DHLKQENFSA-N 465.594 3.990 0 40 JHAB biogenic CN(Cc1ccc(Cl)s1)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 14086271 PAUZWCOJBUDCSD-UHFFFAOYSA-N 463.028 3.928 0 40 JHAB O=C(COc1cccc(C(=O)NCc2ccccc2)c1)NCC(=O)Nc1ccccc1Br 14160541 SECRLAXBWAJEDD-UHFFFAOYSA-N 496.361 3.513 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 14246851 HGQRXNUPRLPMLM-UHFFFAOYSA-N 470.547 3.547 0 40 JHAB Cc1ccc(-c2c(C)sc3nc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)[nH]c(=O)c23)cc1 15624042 UTSYPECHNPJOIP-UHFFFAOYSA-N 494.642 3.775 0 40 JHAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 17369776 WRJJSHJFLZGFPW-WAIKUNEKSA-N 452.507 3.917 0 40 JHAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 18009279 JWRCGTJYUIJFDO-FIXSFTCYSA-N 478.476 3.903 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1 19221936 ASIQXCCHGVMQAT-VWLOTQADSA-N 487.583 3.989 0 40 JHAB CCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OCC 19808178 CJDYLBHMNLQTAX-LDADJPATSA-N 472.364 3.926 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 20006742 WEFGKSWRYPGGQS-JOCHJYFZSA-N 456.608 3.900 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(Cl)c1 20035143 SDGLJTXGYSKTAS-UHFFFAOYSA-N 478.876 3.940 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1)c1ccccc1 21884428 GYNUMQCZUNOOOQ-HXUWFJFHSA-N 459.575 3.660 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c1 21942554 XMRPXGBGCZVYJR-UHFFFAOYSA-N 497.960 3.912 0 40 JHAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cn(Cc2ccccc2)nc1-c1cccnc1 23312356 SYGVXHDCMXCAAY-UHFFFAOYSA-N 460.563 3.534 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)cc2)cc1 23968020 SGAPEUHRFIHXML-AREMUKBSSA-N 493.629 3.623 0 40 JHAB Cc1cc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)ccc1Br 23983413 BCOQMSIWWAZILD-UHFFFAOYSA-N 492.381 3.948 0 40 JHAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 27772210 PNFHOJOKPUVEHW-INIZCTEOSA-N 465.472 3.501 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Br)c2)cc(OC)c1OC 28280089 SQMRZFVHXUGRBG-BQYQJAHWSA-N 450.285 3.670 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1 32850850 QMFCJXJRDILKAI-IFMALSPDSA-N 488.009 3.592 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1 32854737 JXWXSFCUOZHQSC-MRXNPFEDSA-N 478.998 3.647 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1Cl 32925009 ZWGUCMGDFBRXQW-OLZOCXBDSA-N 480.348 3.507 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 33412200 XOZOFHKZKNOBEW-UHFFFAOYSA-N 486.521 3.763 0 40 JHAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cc(C)cc(C)c2[nH]c1=O 35313577 YFTYXIVZINJQSH-XMMPIXPASA-N 481.618 3.631 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccccc1 36234572 FMPXJDPXCNFSAM-QFIPXVFZSA-N 458.470 3.766 0 40 JHAB Cc1ccc(C)c(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)c1 45943669 QZYJOWGSNYLXQH-UHFFFAOYSA-N 489.620 3.908 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(-c3ccc(F)cc3)c(N3CCCC3)nc2c1 48990383 MVHPBCFNAPNSGI-UHFFFAOYSA-N 486.503 3.784 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(Cl)cc3)c2=O)cc1C 57491213 NWDIACFWTVCKSO-UHFFFAOYSA-N 467.978 3.843 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)cc5C)nc34)n2)cc1 57503576 YBZOOUBSCYNRAR-UHFFFAOYSA-N 454.490 3.777 0 40 JHAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1ccc(OC2CSC2)cc1 57730886 HZRIUHXFQFHDTA-QGZVFWFLSA-N 471.529 3.891 0 40 JHAB COc1cc(CNC(=O)N[C@@H](CN(C)C2CCN(C)CC2)c2ccccc2)ccc1OC(F)F 58152977 IZSRTBJLJQMZTL-NRFANRHFSA-N 476.568 3.863 0 40 JHAB Cc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N2CCCC2)o1 58218934 GWMUQFPDEBDRGS-HSZRJFAPSA-N 473.639 3.559 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2c(Cl)cccc23)cc1 59489216 QNKVELHVUBLGEW-GXYVPTEVSA-N 453.926 3.787 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CCC(=O)Nc3ccc4c(c3)CCC4)C2)cc1 78729224 QNACAUJBQUXBGM-FQEVSTJZSA-N 455.624 3.503 0 40 JHAB COc1ccc(OC[C@@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2cccc(C)c2)cc1 95481863 GZTWEDGBIDIGSP-JOCHJYFZSA-N 494.569 3.689 0 40 JHAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 96863348 LQFZVRSUCUJTFJ-DJKKODMXSA-N 482.472 3.563 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccc(Oc2ccccc2)cc1 101169079 VBXJDNPYCLIYDI-VXKWHMMOSA-N 477.427 3.689 0 40 JHAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102757058 WQZLLYQIRHNZTI-CMOCDZPBSA-N 455.518 3.889 0 40 JHAB COc1cc2c(cc1NC(=O)COC(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)oc1ccccc12 103126073 SOUFGPBNYRKBJF-IAGOWNOFSA-N 478.501 3.642 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 103684760 OFBVJAOFOKDQRH-UIHHKEIPSA-N 455.096 3.592 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3cccnc3)C(=O)Nc3ccccc3)CC2)cc1 215733721 JQDZTKGXZDKNQM-XIEYBQDHSA-N 454.530 3.655 0 40 JHAB COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1)S(C)(=O)=O 222785485 TUIKHAYWXKGKDV-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223083887 RLFHETHALNOJRM-JOCHJYFZSA-N 487.666 3.875 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223273563 HRIUGOMAZCHGEC-FQEVSTJZSA-N 490.387 3.923 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 223874445 QKLZLJYSFNUPQI-OAHLLOKOSA-N 451.336 3.911 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C)c(Cl)c3)CC2)c1 224160411 MNXBZGCONMAUSR-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1N1C(=O)CCC1=O 224283712 GAPFBIWMSINFMU-RUZDIDTESA-N 464.543 3.725 0 40 JHAB O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224359945 SEYCFABQWIETAU-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224643494 CNMFGYDIQKZYSN-HXUWFJFHSA-N 473.639 3.520 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225065200 MCFXMIKSDHYUGN-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 225119854 UVXMECQAVYDLJT-UHFFFAOYSA-N 462.622 3.539 0 40 JHAB O=C(c1cccc(F)c1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225474907 YYRZSPGZWDPZOW-UHFFFAOYSA-N 451.567 3.964 0 40 JHAB biogenic,in-vitro COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4cccnc4)c4sc(=O)[nH]c4S[C@H]23)cc1 245234341 AGQDXFDGTHJSRZ-DXXZMKCOSA-N 491.594 3.518 0 40 JHAB CCn1nc(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)c2ccccc2c1=O 257200354 ACYGRCNFTULNIK-BKMJKUGQSA-N 467.541 3.626 0 40 JHAB Cn1cc(-c2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccn2)cn1 257208496 BMKFDDZLQUNMRQ-NRFANRHFSA-N 466.545 3.663 0 40 JHAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CCc2ccccc2)CC(=O)O)cc1 257228505 FUDIOWRWKDJFHP-RUZDIDTESA-N 456.542 3.718 0 40 JHAB C[C@]1(O)CCN(C(=O)c2ccc(OCCN3CCCC3)cc2)C[C@@H]1Oc1cccc(Cl)c1 257244015 IJMKBXZSDUTJSH-ZCYQVOJMSA-N 458.986 3.859 0 40 JHAB COCCN1CC[C@@H](CNC(=O)C2(Cc3cccc(-c4cc(F)ccc4OC)c3)CCOCC2)C1 257291322 QGMARTCOIICXJX-QFIPXVFZSA-N 484.612 3.925 0 40 JHAB Cc1nc2cc(NC(=O)CN3[C@H]4CCCC(=O)N[C@@]4(C)C[C@H]3Cc3ccccc3)ccc2n1C 257307138 SXIYKNINQWSGIL-QURRFSBHSA-N 459.594 3.565 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1 260902828 FBXBKCDFQWZMQY-OAQYLSRUSA-N 487.666 3.728 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260949261 JOMGAQOLLZCCRG-CVDCTZTESA-N 491.629 3.622 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)CC1=O 408643321 RGCLQMKEZWMYIH-VCZXHFHPSA-N 472.541 3.909 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(C)c1 408658698 LOJOYTVMEROVEV-PAIGMYNKSA-N 494.547 3.677 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4Cl)c3)C(=O)[C@@H]12 408661396 MRDXUDZJVMKGCW-NAYASGRBSA-N 464.905 3.837 0 40 JHAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408674679 BFGMQAKOOAKPBP-UHFFFAOYSA-N 497.551 3.871 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408829342 FNUXNLDGQRQNNU-DLBLZJNESA-N 476.598 3.894 0 40 JHAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(F)cc2)c(C)c1 408885462 AHQMAXDHJZNUQI-UHFFFAOYSA-N 456.543 3.963 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cc(C)cc(C)c2)cc1 409028173 IEQBLADTHWVWCC-UHFFFAOYSA-N 451.548 3.545 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)c1 409155239 QLIPIXSDLNJVLX-AZUAARDMSA-N 487.670 3.729 0 40 JHAB O=C(NC[C@H](O)CN1CCc2ccccc2C1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501403391 DJJLLXDVWZPMNC-AHWVRZQESA-N 487.579 3.635 0 40 JHAB O=C(Nc1ccc(-c2nn[nH]n2)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 591176257 MMAPVNKFUPZZSL-NRFANRHFSA-N 458.909 3.726 0 40 JHAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)Nc3ccc(F)cc3)C[C@@H]1CO2 1772594443 ALMISSNCBIMNPZ-HXUWFJFHSA-N 479.512 3.647 0 40 JHAB CN(C(=O)CN1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)N(CC3CC3)C2=O)C1)C1CCCCC1 2037879005 AWERYEBDQKQEOK-MAARLIENSA-N 467.654 3.604 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 647804 OPMZCCFMOOFIKG-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 886243 ZELIWPJQYKZERD-JOCHJYFZSA-N 482.610 3.874 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)c1 891495 GPMWWEGNWPQVTI-UHFFFAOYSA-N 466.567 3.741 0 40 JHAB CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1OC 915988 LLBBTLGUGWSSDT-UHFFFAOYSA-N 454.552 3.884 0 40 JHAB CC(C)c1ccc(-n2c(S)nc(=O)c([C@H]3c4cc5c(cc4CCN3C)OCO5)c2O)cc1 1321753 YFLDXUVFBYNOCL-OAQYLSRUSA-N 451.548 3.656 0 40 JHAB biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)c1 2104795 AFUUQXZOMDAGHU-BXTSTYNKSA-N 481.552 3.595 0 40 JHAB biogenic CCOc1c(OC)cc([C@H]2c3cc4c(c(OCC)c3C[C@H]3COC(=O)[C@H]23)OCO4)cc1OC 4777975 NXYKCHNYALSBOK-WVFSVQOHSA-N 456.491 3.707 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCC(C)CC3)cc2c1 6196881 VUUNYFUWLFORES-DEOSSOPVSA-N 458.566 3.783 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCCCC3)c(=O)[nH]c2cc1OC 6239478 RSQZKJIPFJKQLP-QFIPXVFZSA-N 452.559 3.612 0 40 JHAB CC(=O)OC[C@]1(C)[C@H]2C[C@H](OC(C)=O)[C@@]34CC[C@@H](C[C@H]3[C@]2(C)CC[C@H]1OC(C)=O)[C@H](C)[C@@H]4O 8382398 ORPRMNOSVATJCB-FFVISNLWSA-N 464.599 3.653 0 40 JHAB biogenic,in-vitro O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 8450039 KNZWQCRZFCLWIA-KCZFTTEASA-N 478.548 3.992 0 40 JHAB COc1cc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)ccc1OCc1ccccc1 8723587 NLIZPCJIAQLHLI-AREMUKBSSA-N 488.540 3.541 0 40 JHAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 8726648 GYOJFDWLOREZTO-INIZCTEOSA-N 451.552 3.711 0 40 JHAB COc1cc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)ccc1OCc1ccccc1 8965520 ASCIVMFOIFNSCE-UHFFFAOYSA-N 496.585 3.654 0 40 JHAB COc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1C 9005570 SOOBSWSXKHLRMN-HSZRJFAPSA-N 474.604 3.509 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cc(-c2ccccc2)nc2ccccc12 9090726 LQPRRLXBRPEHLZ-UHFFFAOYSA-N 489.553 3.881 0 40 JHAB Nc1c(N(C(=O)CCCc2cccs2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9125803 VHJNBZMDYFCYHF-UHFFFAOYSA-N 452.580 3.527 0 40 JHAB CCCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1OCC 9252543 AEARUZOSLBTKEB-PKTZIBPZSA-N 462.550 3.799 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c(C)c1 9283384 NNZRFTGLDDGXLS-VAWYXSNFSA-N 474.561 3.726 0 40 JHAB CCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)N=C1c1ccc(OC)cc1 9300154 QWXIYDMVQIYHHC-UHFFFAOYSA-N 473.620 3.839 0 40 JHAB CCn1c(S[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1N1CCOCC1 9336629 GECOZRUFJFJFPO-CQSZACIVSA-N 468.608 3.953 0 40 JHAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc(N)nc(Nc3ccccc3C)n2)C1=O 9366528 XDBNNOJYRHOUQC-XMMPIXPASA-N 463.517 3.782 0 40 JHAB Cc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc1)n2C 9367568 SDQHHDWQOHHPAP-MBOWNZTLSA-N 457.621 3.956 0 40 JHAB O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 9410287 MLQLOJFILOAPOM-UHFFFAOYSA-N 457.508 3.642 0 40 JHAB CSC[C@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)O 9484891 CQKPCNRPAHBYNS-SFHVURJKSA-N 459.564 3.604 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnc3sc4ccccc4n23)ccc1Cl 9631263 ATZSWQGVICLHEP-UHFFFAOYSA-N 482.012 3.579 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCN(c2ccccc2F)CC1 9791937 SNXWJEMHPWYCKA-UHFFFAOYSA-N 478.553 3.561 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2c(C)cccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974130 OZEVRRZMMPYWKN-UHFFFAOYSA-N 480.590 3.912 0 40 JHAB COc1ccc([C@H]2CCCN2CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c(OC)c1 10056171 UGHURQLSSOCYQY-HSZRJFAPSA-N 469.557 3.531 0 40 JHAB C[C@H](C(=O)NCCCN1CCCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 10111267 SKHQEQUYVFMFBE-OAHLLOKOSA-N 450.432 3.530 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10337811 QQQPLDCAZBHOST-UHFFFAOYSA-N 459.612 3.871 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10338830 YBZCXZOKDYGZFK-LLVKDONJSA-N 475.350 3.582 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2)CC1 12527698 PZYPSMXTTSIHSR-UHFFFAOYSA-N 470.639 3.564 0 40 JHAB Cc1ccc(Cn2nc(C)c3cc(C(=O)N4CCN(CC(=O)N5CCCCC5)CC4)sc32)cc1 12567910 HWUGZGXYDGMOAH-UHFFFAOYSA-N 479.650 3.533 0 40 JHAB COc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(F)cc1 12568265 ILPDHKUROOVGDU-UHFFFAOYSA-N 466.465 3.853 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 12585676 ZVJHDZIAVOIQAW-OAQYLSRUSA-N 493.585 3.673 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(OC(F)(F)F)cc1 12608092 UMTGYECPHBKIPG-UHFFFAOYSA-N 451.445 3.511 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3Cc3ccccc3)CC2)cc1 12817786 PKJNVFOWLIAQML-UHFFFAOYSA-N 491.613 3.819 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)cc1 13028729 GPGYQVUJSCBTIG-FQEVSTJZSA-N 476.562 3.861 0 40 JHAB CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13084919 GDQYFDOTWOAPTO-QFIPXVFZSA-N 456.974 3.508 0 40 JHAB O=C(CSc1nnc(COc2ccccc2)[nH]1)Nc1ccc(I)cc1 14133601 AZAOOWHSIXUPGA-UHFFFAOYSA-N 466.304 3.719 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 14304851 WLLXLZSMTMGHDK-SFHVURJKSA-N 456.539 3.903 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959932 WUDQOZHPNAPWJM-CHCBTGSZSA-N 499.998 3.854 0 40 JHAB biogenic Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)cc1 17042966 XCLGRNPMXHPXLP-UHFFFAOYSA-N 489.923 3.995 0 40 JHAB Cc1nc(-c2cccs2)sc1C(=O)OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C 17831375 TUYBSBPNGHCEPG-OAHLLOKOSA-N 478.617 3.998 0 40 JHAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 18099316 BTOFBGBAJBQKLE-UHFFFAOYSA-N 476.558 3.695 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@H](NCC3CCN(Cc4ccc(F)cc4)CC3)C2=O)cc1 18220179 NGRZMUCIESGJMX-DEOSSOPVSA-N 453.558 3.748 0 40 JHAB CCn1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)nc2ccccc21 18232890 JFCMIKOJYKNDIS-IRXDYDNUSA-N 470.595 3.984 0 40 JHAB Cc1cc(I)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868828 QPAUFPJMSVUZAC-CYBMUJFWSA-N 490.388 3.701 0 40 JHAB COc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Br 19909583 SEPQQSSZJDJMQJ-UHFFFAOYSA-N 479.318 3.987 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1Cl 19933724 GVTOWURGQIYCKQ-UHFFFAOYSA-N 456.351 3.525 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1Cl 20016846 SJHLYCSOYCDEHX-LLVKDONJSA-N 462.877 3.805 0 40 JHAB C[C@@H]1[C@@H](NC(=O)c2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12 20466309 LDNLXMRKNMFJOG-WJLKHZGZSA-N 463.622 3.956 0 40 JHAB biogenic,in-vitro O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCN(c2ccccc2)CC1 21125055 FDPVDQIPKPNASI-UHFFFAOYSA-N 459.369 3.940 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)c1C 21735939 XTDBVWWPQWNUQX-XMMPIXPASA-N 474.941 3.725 0 40 JHAB COc1cccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c1 21942614 KJZMLRSMMGPEGQ-UHFFFAOYSA-N 473.913 3.883 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)cc1OC 22766820 PFNHNWNQEBXXRH-NRFANRHFSA-N 465.575 3.620 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(Cl)cc4)c3=O)n2)cc1OC 23125871 KZFBKFIZSMWLJD-UHFFFAOYSA-N 466.881 3.875 0 40 JHAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)cs2)cc1OC 23968502 VZOCAVUUFHGMIT-UHFFFAOYSA-N 479.649 3.785 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccco1 23982450 KEJODIINXTZAFD-NRFANRHFSA-N 474.586 3.575 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCc3cc(C(=O)OC)ccc32)cc1 25179133 QSBKQGJTICLWQU-UHFFFAOYSA-N 464.543 3.891 0 40 JHAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C1=O 25251669 OIJJJSLVTKOQTA-JOCHJYFZSA-N 456.886 3.765 0 40 JHAB O=C(Nc1c(-c2ccccc2)nc2sccn12)c1ccc(=O)n(CCOc2ccccc2)n1 25316672 CBCYCRNTMJIAEW-UHFFFAOYSA-N 457.515 3.951 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1 26090009 OAAUFDRTUIJMSQ-UHFFFAOYSA-N 451.529 3.965 0 40 JHAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H](O)c2ccccc2F)CC1 26899314 RTEAYGCWTOWADZ-GOSISDBHSA-N 466.884 3.538 0 40 JHAB CC(C)(C)c1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)n2)cc1 29121818 OFZJCTWSCUSGCA-UHFFFAOYSA-N 474.608 3.709 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3ccc(OC4CCCC4)cc3)CC2)c(OC)c1OC 32238600 LYCJAXYKKJHRMT-UHFFFAOYSA-N 454.567 3.992 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33149947 DVSUKAYWJWTTPH-JOCHJYFZSA-N 491.613 3.699 0 40 JHAB COc1ccccc1CN(C)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 44949405 ZQRXLQKGCYANKX-UHFFFAOYSA-N 484.574 3.810 0 40 JHAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)o2)cc1 48324034 CCPYQYNKGCODPL-UYAOXDASSA-N 452.580 3.828 0 40 JHAB Cc1noc(C)c1Cn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCN(C)C)C2 49171805 KPMKVGIORQRTTI-GOTSBHOMSA-N 451.615 3.574 0 40 JHAB biogenic,in-vitro Cc1onc(-c2ccccc2)c1-c1nnc(CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)o1 57373651 SBBHRQMBRYOQDR-CQSZACIVSA-N 453.524 3.540 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1cc(F)ccc1F 57473131 KJSROFRCVXANAJ-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C[C@H]3CCCO3)cc2c1 57607023 CXVZWQXKWGWQCQ-JOCHJYFZSA-N 450.587 3.763 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1ccco1)O2 64985554 OPOFWILAZUGTJA-QFIPXVFZSA-N 454.548 3.850 0 40 JHAB CC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(-n3cccn3)cc2)CC1 67870788 DSLGDBDSDMNOOD-AWRGLXIESA-N 452.672 3.601 0 40 JHAB biogenic,in-vitro CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCc4ccccn4)cc32)n1 96156497 YDANGFMOLFCUBF-HSZRJFAPSA-N 466.545 3.976 0 40 JHAB CCCOc1c(I)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC 96193454 ITDBQKIYRWMBTQ-UHFFFAOYSA-N 498.321 3.743 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 101164965 YYPNIUBAAGSYGL-FQEVSTJZSA-N 453.568 3.682 0 40 JHAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101420933 IYQGKCNIQYSHMS-BQEVRZRTSA-N 465.347 3.806 0 40 JHAB CCCCOCCCNC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 199421630 SVMVPGWFKVCZRG-UHFFFAOYSA-N 485.581 3.998 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222401559 BMXXSNDQKBLYNX-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 223984559 UXQWROJETYGONG-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)sc2c1CCCC2 224284580 FEISWIVFQIAYMI-GOSISDBHSA-N 494.635 3.996 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 224654231 QXGSHRJEZIAZEC-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225189310 RZTZVWFCQPTMGN-QFIPXVFZSA-N 494.057 3.603 0 40 JHAB Cc1ccc(N(Cc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)cc1C 225247602 DXZVHLIYTKLPTM-HSZRJFAPSA-N 480.586 3.839 0 40 JHAB CN1CCC(Oc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 225554683 LONNOJWDXHUERO-SFHVURJKSA-N 492.041 3.852 0 40 JHAB Cc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)cc1 225636365 UGXHBUBBKGOZDL-UHFFFAOYSA-N 470.595 3.867 0 40 JHAB CC1(C)CCC2(CCN(CC(=O)Nc3nc4ccc(Cl)cc4s3)CC2)CN1S(C)(=O)=O 257232605 GLPQCYYZLYTIHN-UHFFFAOYSA-N 485.075 3.804 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 261046891 ZJNAZGXDMJBJDY-UNMCSNQZSA-N 487.666 3.710 0 40 JHAB COc1cccc(-n2nccc2-c2nc(C(=O)NCc3ccc(F)cc3F)c3cnccn23)c1 306125017 CERAWBODAPHEKF-UHFFFAOYSA-N 460.444 3.799 0 40 JHAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)c1 408571785 FYJUHECTVYPQSL-QGZVFWFLSA-N 484.622 3.529 0 40 JHAB COc1ccccc1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408637314 ZZNLDSNBSCYYMM-UHFFFAOYSA-N 460.596 3.652 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408646680 WBJSEXRECKKVRY-SQMBMXPBSA-N 472.541 3.966 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408669312 VUOSLDGXAJRTJP-UHFFFAOYSA-N 468.506 3.603 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 408982810 JTUQDZOZTJQLPX-FOOJEKODSA-N 492.597 3.596 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409024622 LGZRHQOIIBDRKN-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409059895 PCEUFAMIXAWDTM-WSBKAMHLSA-O 493.381 3.782 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1 409061641 YXILEZUITDJLDZ-CLJLJLNGSA-O 473.572 3.996 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3OC)cc2)cc1 409393095 VHHHRWRGEGZTEP-UHFFFAOYSA-N 456.520 3.912 0 40 JHAB O=C([C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 506071013 JSKKDBOAEIHDIW-KGLIPLIRSA-N 493.436 3.785 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)CC[C@H]2CCCO2)Cc2cc(F)c(F)cc21 643581323 KZUACRRODFIYTE-LJQANCHMSA-N 451.558 3.721 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)[C@H]2CCCN(c3cnccn3)C2)CC1 29788269 XDNMHIKQNBGHBP-JTHBVZDNSA-N 468.573 3.808 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCc1nc(-c2ccc(OC)c(OC)c2)no1 32768324 VTSQMYIJXUVOAD-OAHLLOKOSA-N 452.511 3.853 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)o2)cc1 922226 HHKXAMZSGHHVNH-CRAIPNDOSA-N 466.629 3.554 0 40 JHAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4N4CCOCC4)ncnc32)cc1C 1346430 SPKHUMMHKIZDMM-UHFFFAOYSA-N 474.590 4.000 0 40 JHAB O=C(Nc1cccc(C2=NCCCN2)c1)c1ccc(C(=O)Nc2cccc(C3=NCCCN3)c2)cc1 1687843 JKIPUAXRKVBEKV-UHFFFAOYSA-N 480.572 3.671 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102762722 DAYOCFZFXXEMIZ-TZBSWOFLSA-N 474.513 3.759 0 40 JHAB CCS(=O)(=O)N1CCC[C@H](c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)C1 2730143 BNLCFDHCNHUCJK-ZDUSSCGKSA-N 485.010 3.848 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10362503 WWJVLULENAHVIP-JKSUJKDBSA-N 466.003 3.970 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10362512 WWJVLULENAHVIP-CVEARBPZSA-N 466.003 3.970 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(I)c2)[nH]1 10475519 WLWCTUNOGXNKBB-UHFFFAOYSA-N 466.304 3.816 0 40 JHAB COc1ccc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1S(=O)(=O)N1CCCC1 22226680 DYKGDIQZGYDBCI-UHFFFAOYSA-N 493.629 3.591 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)CC(C)C)cc3)CC2)c1 8903496 IACHULRWHMITCY-UHFFFAOYSA-N 484.622 3.525 0 40 JHAB Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 8985648 RPNXWXAXJLJCPC-UHFFFAOYSA-N 488.997 3.562 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994908 PZCDGTPBWISKKW-BWKNWUBXSA-N 480.609 3.772 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)c1ccc2c(c1)CCC2 10602779 UELIYMFHWISDFQ-INIZCTEOSA-N 453.516 3.675 0 40 JHAB COc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 817076 PCACYEYBVAUYNT-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 9579088 RCOGOAWKHGNMNT-LJQANCHMSA-N 470.591 3.614 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)sc3Cl)cc2)ncn1 954839 OTGSXHYYMYTCAE-UHFFFAOYSA-N 459.336 3.907 0 40 JHAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 24611137 LFNVPYZJAGCEIU-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)c2c([nH]c(=O)[nH]c2=O)N1 12559525 VFSWLANOSQGTSZ-IBGZPJMESA-N 489.557 3.760 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CCOC(=O)CNC(=O)c2cccc(C)c2)c2ccccc2)cc1 24757732 OKVGBPRMEZADDG-XMMPIXPASA-N 480.586 3.686 0 40 JHAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1 25187467 PSHCUWCCZDRRJF-UHFFFAOYSA-N 479.533 3.675 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)c1 12560135 NWGYVSJYQAYEQX-JTSKRJEESA-N 470.570 3.642 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)Nc1c(F)cccc1F 3237405 WOJDZWQGCVCGSS-UHFFFAOYSA-N 486.496 3.902 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)nc2N)c1 57510467 SZLUVCBVECVXKE-UHFFFAOYSA-N 462.984 3.893 0 40 JHAB CCOc1cc2c(cc1NC(=O)c1ccc3c(c1)C(=O)N(Cc1ccncc1)C3=O)O[C@H](C)C2 26886195 WOKQTQLKMWTCAS-OAHLLOKOSA-N 457.486 3.852 0 40 JHAB C[C@@H]1CCC[C@@H](N(Cc2c(F)cccc2Cl)C(=O)Cn2cnc3c(cnn3C)c2=O)[C@@H]1C 58158475 WVZOQVWVTAXIQR-STXHMFSFSA-N 459.953 3.776 0 40 JHAB CCn1c(CSc2nc(C)c(C)n2C[C@H]2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21 12733469 FIQCUIKBVHOTBX-QGZVFWFLSA-N 477.656 3.591 0 40 JHAB C[C@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2ccccc12 12746560 ZUQOPWOVSVRJER-VUVZNRFTSA-N 450.560 3.751 0 40 JHAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(Nc2ccccc2OCC)s1 11236582 XPBRHDVPOLJTGM-OAHLLOKOSA-N 450.586 3.717 0 40 JHAB O=C(NCCSCc1ccccc1F)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12771270 FSXKWQYQYUWBCM-OAHLLOKOSA-N 463.021 3.743 0 40 JHAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@H]3CCN(Cc4ccccc4)C3)o2)cc1 48324039 CCPYQYNKGCODPL-QUCCMNQESA-N 452.580 3.828 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@H](C(F)F)C[C@H](C)N3)sc2c1CC[C@@H](C)C2 8454495 WZXJYSAKOXTCJJ-SCVCMEIPSA-N 453.515 3.904 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1cc(=O)n2cc(Br)ccc2n1 13037934 MOMAOCIUUYDLBR-UHFFFAOYSA-N 470.154 3.834 0 40 JHAB CCCSc1nc(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1 13136784 GIJRQAQSWSUCFE-SFHVURJKSA-N 454.504 3.717 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C 18147783 MAZLKIDGJMDCTA-UHFFFAOYSA-N 478.637 3.504 0 40 JHAB CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C1=O 409229031 IPSSBOOAWOXBMQ-GZTJUZNOSA-N 458.312 3.688 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 408638120 BGZKGPSKPYCTPL-VWXAATNXSA-N 472.541 3.964 0 40 JHAB COc1ccc(-c2cc(C(=O)NCC3(NS(C)(=O)=O)CCCCC3)c3ccccc3n2)cc1OC 14247160 HSVKYYCTBATEPN-UHFFFAOYSA-N 497.617 3.901 0 40 JHAB CCn1c(CSc2nnc(-c3ccc(C)cc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8861244 LDBYGMLQTWLKBI-UHFFFAOYSA-N 499.618 3.728 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 20043087 PJTVBXBVUNTKIT-UHFFFAOYSA-N 489.550 3.554 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c1 15633225 DZMPVWAAQFDSPK-UHFFFAOYSA-N 471.604 3.754 0 40 JHAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 9390394 OBFVLCGAJWEYPH-CMDGGOBGSA-N 490.887 3.739 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)sc(C(C)=O)c1C 409385158 JQTKRHBEVSYUIR-UHFFFAOYSA-N 474.564 3.864 0 40 JHAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(OC)cc3OC)s2)CC1=O 9199571 DIKNZXSGECXPHP-HNNXBMFYSA-N 452.536 3.891 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl 9130491 BWXJNZJSDDDJCF-XOBRGWDASA-N 465.289 3.809 0 40 JHAB COc1ccc(CC(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1OC 9128726 JCHZPYIWEGJHRX-UHFFFAOYSA-N 465.502 3.868 0 40 JHAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9378545 PCJRYAFEJMWDBJ-OAHLLOKOSA-N 456.593 3.939 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)CC1=O 9508971 PMIYVZZHVWHKHX-SFHVURJKSA-N 485.606 3.640 0 40 JHAB O=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)s1 23004768 ZJFMRAKSEAMBMU-UHFFFAOYSA-N 459.934 3.541 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1C 408673895 XYIQXHNLGLSESJ-YUXAGFNASA-N 458.514 3.718 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 9950298 MIKDBGFSIAORRM-UHFFFAOYSA-N 463.607 3.677 0 40 JHAB O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408609985 SRFOTYQKCHAFBQ-QGZVFWFLSA-N 475.332 3.566 0 40 JHAB O=C1Nc2ccccc2/C1=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 409212481 MQHABENWJGKDRI-PFONDFGASA-N 462.268 3.850 0 40 JHAB COc1ccc(-c2nnc(CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)o2)cc1OC 408714176 KKJBEMNIRPSVJF-UHFFFAOYSA-N 458.323 3.881 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3ccco3)C2=O)o1 34705789 STDDUGBFXLNIOJ-GDNBJRDFSA-N 470.821 3.625 0 40 JHAB C[C@H]1CCC[C@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 38828486 JWCMKTLNBGGCQH-HUBLWGQQSA-N 463.460 3.621 0 40 JHAB Cc1ccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)cc1 64587951 XVMJQOGXCRHUKF-UHFFFAOYSA-N 487.604 3.886 0 40 JHAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCCN4C[C@H](C)O[C@@H](C)C4)cc3)ccc12 32899223 JTOAGNPNMJDDGO-PMACEKPBSA-N 464.562 3.910 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(OCC)c(OCC)c3)ccc21 225731723 XUNDCLDKGFYHDL-UHFFFAOYSA-N 450.582 3.749 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@H](CC(=O)O)c1cccc(Cl)c1 225230877 IQRBDGDCFQKYHX-QGZVFWFLSA-N 498.026 3.636 0 40 JHAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(OC)c(OC)c1 224880609 IDZFOAKXWUONJP-OAQYLSRUSA-N 490.622 3.697 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 223437033 OMAFSODVPXVGTC-QFIPXVFZSA-N 460.546 3.944 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCc2c(OC)cccc2OC)CC1 222613220 NNNZIIBQBZZYQV-UHFFFAOYSA-N 490.622 3.553 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1OC 223321396 YEBDEKSAWJMFAR-MHZLTWQESA-N 476.573 3.515 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 224664495 PIXDZSLFRWYUFQ-HNNXBMFYSA-N 451.336 3.909 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223102998 NHKIKWCXLHPQJV-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCN3CCCCC3)cc2)S(C)(=O)=O)c1 225138113 PNIMEIIMGHYNLW-UHFFFAOYSA-N 457.640 3.875 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1cccc(C(F)(F)F)c1 44873799 FALZNXBKPIXFEJ-UHFFFAOYSA-N 483.556 3.774 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 247778289 YWZHPRQSLIDCNG-VPBXCIAMSA-N 479.492 3.569 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2ccc(CNC(=O)c3ccccc3)cc2)cc1 257284477 PCWAACRRHHODGE-SVBPBHIXSA-N 471.601 3.629 0 40 JHAB O=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)[C@@H](c2cccc(F)c2)CN1 257248196 JCPLNZGDTGIZBB-JOCHJYFZSA-N 459.525 3.885 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1Cl 260767416 NYOUWJLTOOZNIZ-LLVKDONJSA-N 479.049 3.741 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260723660 HGXMYRQBGGPKPM-LJQANCHMSA-N 494.057 3.665 0 40 JHAB C[C@@H](Sc1nc(CC(=O)Nc2ncc(Cc3c(F)cccc3F)s2)cs1)C(N)=O 1131056492 SNRMFEHHBJXXKW-SECBINFHSA-N 454.549 3.616 0 40 JHAB Cc1cc(=O)c(C(=O)NCC(C)(C)N2CCC[C@H](C)C2)nn1-c1ccccc1C(F)(F)F 59983526 WPEUVYLEFDLGJL-HNNXBMFYSA-N 450.505 3.800 0 40 JHAB CCCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2ccc(C(F)(F)F)cc21 11021832 QGVTYQIGITWSHT-AWEZNQCLSA-N 463.547 3.593 0 40 JHAB CCOc1ccccc1Nc1nnc(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)s1 11282119 CFQBQVBEUJLFPP-GOSISDBHSA-N 484.603 3.899 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H](c2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1 13566086 IUFBQKGDWWAOTI-HNNXBMFYSA-N 451.548 3.654 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 14155334 ZISAHHLAYUPZAV-LSDHHAIUSA-N 451.976 3.662 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C1\OC(=O)C(c2ccccc2)=C1O)c1ccccc1 14686420 DKDGWAKCXBFTMM-KFHWJWAOSA-N 469.493 3.824 0 40 JHAB in-vitro CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 19529823 CYEDKSCPCAGLAV-OYSWMMLKSA-N 478.545 3.882 0 40 JHAB CCN(c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1)S(=O)(=O)c1ccccc1 19937902 GCGGOVIRMKPTKB-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1 3295977 VGTWNZNXBCEPRT-UHFFFAOYSA-N 469.526 3.967 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC(=O)NC(C)C)nnc2-c2ccccc2Cl)cc1 9284194 RBQOEHLCCBNRQY-UHFFFAOYSA-N 459.959 3.923 0 40 JHAB O=C(NCCN1CCCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643584178 WPCYTDWDLZLYQC-UHFFFAOYSA-N 477.653 3.998 0 40 JHAB Cc1cccc(CN2CCCCCc3cccc(C(=O)N(C)C4CCC4)c3OC[C@@H](O)[C@@H](O)CC2)n1 2037978004 HNKSIHUMFJCUMZ-RRPNLBNLSA-N 495.664 3.734 0 40 JHAB COC(=O)CCC(=O)c1oc2ccccc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O 1440840 HKEBWEDGVIFWSG-UHFFFAOYSA-N 462.458 3.584 0 40 JHAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(C(C)=O)cc4)nn23)cc1OC 9415506 WZXXHOQTMJEXJK-UHFFFAOYSA-N 463.519 3.742 0 40 JHAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9435368 BNNAYPQCCFBJNO-UHFFFAOYSA-N 464.946 3.873 0 40 JHAB CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)cc21 12180670 LDNTUUVMENFWAZ-UHFFFAOYSA-N 452.598 3.625 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(C)c(C)c3)c(=O)n2C)c1 12236997 ZFHOXWUOWSVVMW-UHFFFAOYSA-N 464.547 3.583 0 40 JHAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1cccc(Cl)c1 17011873 UFEWGRHPEQSOBF-UHFFFAOYSA-N 489.923 3.989 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccc(F)cc2)CC1 21656992 HWZLWBRRWVVBKZ-UHFFFAOYSA-N 495.580 3.850 0 40 JHAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 22610879 ASKAJJDPLPVQKJ-XMMPIXPASA-N 462.546 3.768 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cccc(OC)c21 100820319 UQATUIXPCDIJBD-VHXPQNKSSA-N 473.620 3.893 0 40 JHAB Cc1nn(C)c(C)c1C(=O)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 618256583 JTCIMIUZNPTTQZ-UHFFFAOYSA-N 465.520 3.599 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)N(Cc3ccc(C(=O)NCC(F)(F)F)cc3)C3CC3)CC2=O)cc1 29383571 NIWKYRMICPQJHL-SFHVURJKSA-N 489.494 3.531 0 40 JHAB COc1ccc(-c2noc(COC(=O)[C@@H](CCSC)NC(=O)c3ccccc3Cl)n2)cc1 32560696 MMSWUKXICCTNLK-GOSISDBHSA-N 475.954 3.994 0 40 JHAB CC(C)CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCC(C)C)ccc1-2 826473 GDQGEKWLRCKEMY-UHFFFAOYSA-N 478.636 3.547 0 40 JHAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 917028 QSCXIBNDJVJTAZ-UHFFFAOYSA-N 478.526 3.657 0 40 JHAB COc1ccc(CNC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2)cc1 1357987 IDVWMWWBVBQJPC-UHFFFAOYSA-N 476.924 3.571 0 40 JHAB COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1 8583961 IEXGMZBSIUVDSG-UHFFFAOYSA-N 461.305 3.590 0 40 JHAB biogenic NC(=O)c1ccsc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 8719351 HMEYSLALWXMNKW-UHFFFAOYSA-N 455.590 3.811 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3Cl)cc2)n1 8722870 TUCOXUVLCLSJAY-HNNXBMFYSA-N 460.943 3.954 0 40 JHAB COc1cc(C(=O)OCC(=O)NCC2CCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1 8824226 GBRKIJGIOAJCNE-UHFFFAOYSA-N 472.513 3.705 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1 8831533 LCBURVKKHDZSPK-LFYBBSHMSA-N 450.549 3.696 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2Cl)CC1 8831689 HLQWQICTEGXMIR-UHFFFAOYSA-N 456.955 3.882 0 40 JHAB CCOC(=O)/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1 8969836 UTXCZOHDOIURLW-CLPRENRXSA-N 456.567 3.998 0 40 JHAB COc1ccc(-n2c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc2-c2ccccc2)cc1Cl 9120522 MBBHOUTVCPKDGD-KRWDZBQOSA-N 459.959 3.908 0 40 JHAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1 9184034 TWEHGJFYJVLFAP-QFIPXVFZSA-N 464.543 3.521 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)NCc1ccc2c(c1)OCO2 9209344 MFLCVLOJMWGKEW-UHFFFAOYSA-N 471.970 3.658 0 40 JHAB CC1CCN(C(=O)CSc2nnc3n2-c2sc4c(c2-c2ncnn2-3)[C@H](C)CCC4)CC1 9307630 MALVXHZHCXJFCZ-CYBMUJFWSA-N 455.613 3.680 0 40 JHAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)c1 9511920 XQWVYPXNRHDKHN-CQSZACIVSA-N 475.544 3.994 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9514420 GQZVAUZXLCARSB-JOCHJYFZSA-N 466.559 3.643 0 40 JHAB CCOc1ccc2nc(SCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1 9633264 PBTMQHOMCAOMNX-UHFFFAOYSA-N 478.617 3.691 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)cc2)cc1 9637159 JDSDBSYMBZBYMB-QLXKLKPCSA-N 478.549 3.777 0 40 JHAB COc1cc(CC(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc(OC)c1OC 9823344 QAIJWBCSPRNBOL-UHFFFAOYSA-N 466.515 3.963 0 40 JHAB CCOC(=O)N1CCN(C(=O)[C@@H]2CS[C@H](c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)CC1 9850238 QIHKRSCCLPMJFE-PKOBYXMFSA-N 484.018 3.992 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccco3)C2=O)cc1 10021113 JYFPXUWTRWCVNV-AMGIVPHBSA-N 486.528 3.742 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 10213575 AJTSSRFHQSQZJA-UHFFFAOYSA-N 483.329 3.724 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1 10295752 ZQQOUDPTFTZXHF-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)cc1 10314829 BQYSQHJFRQAMRS-UHFFFAOYSA-N 489.575 3.510 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@@H]1c1cc(OC)c2c(c1)OCO2 10354799 SDJGIUNRJQKFRQ-HXUWFJFHSA-N 456.520 3.705 0 40 JHAB O=C(N[C@@H]1CCSc2ccc(F)cc21)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 10963718 WRUCMCOTQOIMLM-GOSISDBHSA-N 498.561 3.763 0 40 JHAB Nc1c(-c2nc(-c3ccc4c(c3)OCO4)no2)nnn1-c1ccc(C(F)(F)F)c(Cl)c1 11691825 YYLKZPRGJVRBMI-UHFFFAOYSA-N 450.764 3.967 0 40 JHAB CCOC(=O)c1ccc2nc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)sc2c1 12111647 NTJZZFHTZVZEFU-UHFFFAOYSA-N 454.895 3.925 0 40 JHAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)NC(=O)NCCC(C)C)c2Cl)cc1 12542751 ORGWNAOUPFKDGI-MDZDMXLPSA-N 460.962 3.630 0 40 JHAB CCn1c(CN(C)CCOc2ccccc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12734911 SEFPBLGVKBSBDO-UHFFFAOYSA-N 474.602 3.881 0 40 JHAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C 12927186 DLIGENVYDCYOIH-QFIPXVFZSA-N 494.617 3.831 0 40 JHAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13028500 GGIMEMPWSJLHGW-RUZDIDTESA-N 457.534 3.853 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13164357 CJNLIXFZOVQYNJ-UHFFFAOYSA-N 450.516 3.720 0 40 JHAB O=S(=O)(NC1CCN(c2nc(-c3ccccc3)cs2)CC1)c1ccc2c(c1)OCCO2 13565477 QYUVLJIXOIVRTF-UHFFFAOYSA-N 457.577 3.529 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1)S(=O)(=O)c1ccccc1 13674178 YTOXPGKQRSCHFM-UHFFFAOYSA-N 452.532 3.870 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCCc2ccco2)cn3C2CC2)CC1 13684432 KUKFRFSFKHHNFY-UHFFFAOYSA-N 466.557 3.573 0 40 JHAB O=C(C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)N1CCN(CCc2ccncc2)CC1 13692897 JLGQZLCZUPCRJH-UHFFFAOYSA-N 496.655 3.839 0 40 JHAB CCOC(=O)[C@@](NC(=O)Nc1sc(C)c(CC)c1C(=O)OC)(OCC(F)(F)F)C(F)(F)F 13799273 UURDDNZPFZVJPG-MRXNPFEDSA-N 494.410 3.928 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)CCCNC(=O)NC3CCCCC3)n2)cc1 14166389 INZCIXXVPQTWRN-UHFFFAOYSA-N 471.602 3.986 0 40 JHAB COc1cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(OC)cc1Br 14202182 ZPOVQRNLTCCIKV-MDWZMJQESA-N 481.412 3.585 0 40 JHAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4Br)cc3)nn12 14273827 GSTUSSGGRGGRCO-UHFFFAOYSA-N 487.408 3.728 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C)c1ccccc1 14864162 JHDZEGUPAVYUNA-JOCHJYFZSA-N 487.622 3.854 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1 15162090 FGFFYOBXIAOTJK-UHFFFAOYSA-N 460.559 3.816 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c(Br)c1 15397520 POLOKZUIOHVLAE-NRFANRHFSA-N 456.296 3.909 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(C)nc3ccc(C)cc23)NC(=O)N[C@@H]1c1cccs1 16050443 CEQVLQOJZTZXQV-OAQYLSRUSA-N 465.531 3.941 0 40 JHAB O=C(Cn1c(CO)cnc1SCc1ccc(Br)cc1)NCc1ccc(F)cc1 17155900 PZGXKXITPWLDCZ-UHFFFAOYSA-N 464.360 3.886 0 40 JHAB O=C(COc1ccccc1C1N(Cc2ccccc2)CCN1Cc1ccccc1)N1CCOCC1 19333511 XXPZAMOZRMCLQK-UHFFFAOYSA-N 471.601 3.941 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 19868421 JZVSJSLZWZALPX-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1 20016774 AUTFTVGLYNOTSR-ZDUSSCGKSA-N 460.449 3.893 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(F)cc1 20245406 HBASBVCSUNOWDR-UHFFFAOYSA-N 453.845 3.749 0 40 JHAB C[C@@H]1CN(C(C)(C)CNC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)C[C@@H](C)O1 21526655 SASNXVVVXGGVPU-SJBKTWHCSA-N 451.611 3.696 0 40 JHAB COc1cc(CN(C(=S)NC(=O)/C=C/c2ccccc2)C2CCCCC2)ccc1OCC(N)=O 22738753 BHQQTHRRVFSNKH-FYWRMAATSA-N 481.618 3.809 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2CCN(Cc3ccco3)CC2)c2c[nH]c3ccccc23)cc1 22931266 FZCFCRNOOIQPDJ-RUZDIDTESA-N 472.589 3.835 0 40 JHAB Cc1cc(Cl)c(C)c(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1Cl 23261509 QFJCVZLRCYMXRT-LBPRGKRZSA-N 451.397 3.639 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3csc(-c4ccccn4)n3)CC2)c1C 24013741 GBVMASKMDGSGIX-UHFFFAOYSA-N 456.637 3.945 0 40 JHAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 25325119 GHMYUYHFOVUPJS-UHFFFAOYSA-N 481.940 3.770 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 32640362 UOELEIFTPAQJBC-WMZOPIPTSA-N 485.965 3.640 0 40 JHAB CNC(=O)c1cn(C)c(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2C)c1OC 36370062 BHIQJIILJVOOSS-UHFFFAOYSA-N 451.914 3.853 0 40 JHAB biogenic CC[C@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F)C(=O)OC 36576216 KGOQUXBMIMUHTA-PBQZTSCYSA-N 467.339 3.556 0 40 JHAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)C3CCN(C(=O)COc4ccccc4)CC3)n2)C1 40086846 RDHKJBCFTJBYIX-OALUTQOASA-N 470.639 3.877 0 40 JHAB Cc1ccc(C)c(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1 41077121 JLUYAHDYRVNUOY-UHFFFAOYSA-N 475.549 3.994 0 40 JHAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 44839405 JUFGORAEDKZWLK-UHFFFAOYSA-N 481.412 3.947 0 40 JHAB COc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)N3)c1 49543208 QDTIRJSBUVCTSP-INIZCTEOSA-N 452.463 3.684 0 40 JHAB biogenic COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc3ccccc3cc2OC)c1 57327989 GAIDMCUGFOBENN-UHFFFAOYSA-N 479.558 3.598 0 40 JHAB Cc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2cc1C 57607604 RRBADSQLPUIPFF-HSZRJFAPSA-N 458.566 3.513 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCC(NC(=O)c2ccc[nH]2)CC1 58173464 ZMNAKCMJOAOIPJ-GFCCVEGCSA-N 454.752 3.619 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)N(Cc5ccccc5)c5ccccc54)[C@@H]3C2=O)cc1 100184812 BTOBZXHDANZKDV-CPBHOCDRSA-N 493.563 3.721 0 40 JHAB Cc1ccc(C(=O)[C@@H](C)OC(=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 100664246 GTEXEEMYKBKWRB-DGWCPOCWSA-N 455.510 3.981 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(OC)c3n2C)cc1 100861228 KDNVMWBMYWYVSK-GHVJWSGMSA-N 461.609 3.800 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 103012827 MWYQDKBTXJRUJO-HUBRGWSESA-N 481.662 3.748 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc2c(c1)OCCO2 222706516 URRYJUGPUMFKGW-MRXNPFEDSA-N 478.998 3.530 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)cc2)c1 222734764 IRTPXZQMCIYXBN-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB O=C(NCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1 222986999 WSBYWIXWOJGZCK-OAQYLSRUSA-N 487.375 3.722 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(C)c1 224231286 YSTKGKSZFVXIEU-VWLOTQADSA-N 480.586 3.596 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224242330 LRRJSXMWFGUNDD-NRFANRHFSA-N 494.057 3.666 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(C(F)(F)F)cc1 224688756 QBAGXBYHTUTXBV-UHFFFAOYSA-N 483.556 3.774 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)CC1 224997853 LBOPKTKMWVYXSL-UHFFFAOYSA-N 478.014 3.850 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 225456617 BJGVPIRXAKFSFW-HXOBKFHXSA-N 452.532 3.529 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Br)cc3)s2)cc1 225466649 LPFOYIVQFSESNP-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225508063 JOMGAQOLLZCCRG-WMZHIEFXSA-N 491.629 3.622 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1Cl 225522484 DRNVEBWSLSNQLT-MRXNPFEDSA-N 464.971 3.865 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 225794777 JVHLFFVMVVEFDV-INIZCTEOSA-N 478.636 3.704 0 40 JHAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)ccc1Cl 225831700 XDNJXLGFJMJMCN-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB CN(c1ccc2sc(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)cc2c1)S(C)(=O)=O 225851108 DNLRDAHNXHZTGD-UHFFFAOYSA-N 487.632 3.604 0 40 JHAB O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1)c1cncc(O)c1 257201714 AISULTPPXWXSLS-HXUWFJFHSA-N 454.914 3.503 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@@H]3O[C@H]21 257208143 BKXIOMCQZZBIAE-DTNONLPWSA-N 475.589 3.919 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)cc1NCc1ccccn1 257273287 NFZNUFIFTFHCEV-OAQYLSRUSA-N 455.562 3.981 0 40 JHAB O=C(c1cccc(-n2cnnc2)c1)N1CCC[C@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1 257298270 RKZMZJMTKNWQDE-XXBNENTESA-N 456.905 3.903 0 40 JHAB CN(C)CCNC(=O)c1cccc(-c2c[nH]nc2[C@@H]2CCCN(CCOCc3ccccc3)C2)c1 257309069 TZKDGFLUESRCAQ-RUZDIDTESA-N 475.637 3.764 0 40 JHAB COc1ccc(C2(C(=O)N3CCN(C(C)=O)C[C@H](Cc4cnc5[nH]ccc5c4)C3)CCCC2)cc1 257309750 UCGFNWCFXAAIKM-QFIPXVFZSA-N 474.605 3.933 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 260772626 ZPDYXMYROUUUPD-KUHUBIRLSA-N 454.976 3.779 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408591384 LTYHAPJIXHQBTH-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 408629569 DNRJNHDRWDCFOW-LJQANCHMSA-N 498.576 3.930 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(Cl)c1 408656260 IPWITTBDGRGQGS-VUEDXXQZSA-N 452.894 3.671 0 40 JHAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1 408695091 PCGBXBSMQZMYSA-UHFFFAOYSA-N 457.596 3.806 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704610 QMOMMOASJDAKBO-UHFFFAOYSA-N 481.574 3.534 0 40 JHAB CCOC(=O)C1=C(C)n2c(sc(=C(C)C)c2=O)=N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 408731929 QWISDCFKIVKBGF-QHCPKHFHSA-N 492.597 3.857 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)c1 408924980 QZEXRNURBKILCC-UHFFFAOYSA-N 465.575 3.880 0 40 JHAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1O 409031953 HQXBRMNTXJQUCC-FNGUVFISSA-N 498.988 3.556 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 409168454 MOVQTCWLIXTTFE-HNNXBMFYSA-N 488.013 3.845 0 40 JHAB COc1cc([C@H](CC(=O)NCCCN(C)c2ccccc2)c2oc(C)cc(=O)c2O)ccc1O 524731402 WFGUKAQIGLXESU-FQEVSTJZSA-N 466.534 3.533 0 40 JHAB biogenic COc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1OCCn1cccn1 585271127 JSCMLYYZLMXSKM-SANMLTNESA-N 469.557 3.906 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)c3cnc[nH]3)CCO2)ccc1Cl 585282844 BDRBPYZXNDUYBH-AREMUKBSSA-N 496.995 3.710 0 40 JHAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)C[C@@H]2CCCCO2)Cc2ccccc21 643579963 NKDJDWRZABFYJC-VWLOTQADSA-N 471.642 3.602 0 40 JHAB CC(C)(O)[C@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)COc4ccc(F)c(Cl)c4)CC3)CO2)O1 2037850118 ZGPPROUDLSYKCH-TXTKFYIRSA-N 469.981 3.964 0 40 JHAB O=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccccc1 2691672 ILLANXCJTPFWQT-UHFFFAOYSA-N 496.928 3.855 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccccc1OC 3304407 OFGXXMSORWWMJV-QGZVFWFLSA-N 492.605 3.891 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)c1C 3362267 IQONGFKCUKZXGA-SFHVURJKSA-N 483.586 3.926 0 40 JHAB COc1ccc(C)cc1NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 3433340 DJRAPNAOJRTHNX-FQEVSTJZSA-N 466.563 3.678 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6014834 LTJLIGINMPAPHF-UHFFFAOYSA-N 490.537 3.851 0 40 JHAB Oc1nc2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCCCCC1)OCCO3 8671841 LLYNHRNCFLHUEF-DEOSSOPVSA-N 472.549 3.712 0 40 JHAB COc1cccc(-c2nc(COC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cs2)c1OC 8848522 IFXRSGYCXIVCQH-KRWDZBQOSA-N 452.532 3.919 0 40 JHAB C[C@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1ncc(Cl)cc1Cl 9171672 SDEHIBYQDDJLBW-NSHDSACASA-N 456.351 3.753 0 40 JHAB COc1ccc([C@@H]2N(C(=O)CSc3ccccn3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 9291092 CYJQJLNZXUGZKZ-XMMPIXPASA-N 483.615 3.723 0 40 JHAB CCOc1cc(C(=O)NCCn2c(C)nc3ccccc32)ccc1OCC(=O)N1CCCCC1 9378748 ZCVDRBPVLLGFKC-UHFFFAOYSA-N 464.566 3.565 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1ccccc1Cl 9381076 LNZSFUGQKDNPFV-UHFFFAOYSA-N 464.012 3.870 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(NC3CCCCC3)s2)c1 9403636 DCSCJRAWJNYWRD-UHFFFAOYSA-N 490.076 3.917 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2=O)cc1 9491899 MKVSCDAXFKLXFK-LJQANCHMSA-N 493.585 3.902 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(c1ccccc1)c1ccccc1 9492337 ULVJQPZDFOVNOD-UHFFFAOYSA-N 480.586 3.877 0 40 JHAB CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)c3)nn2)CC1 9529562 ZZIQSRBHTLWGPD-UHFFFAOYSA-N 466.563 3.952 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)NC(=O)NC2CCCC2)n1-c1ccccc1 9588043 GXKDORWTNKZKEH-UHFFFAOYSA-N 451.552 3.803 0 40 JHAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)c2ccccc12 9599607 GBAREVLZWMUYHG-GOSISDBHSA-N 454.548 3.900 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 9631695 CLMXVGVNBNPFAY-LJQANCHMSA-N 466.719 3.517 0 40 JHAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(Cc4ccccc4F)n3N)n2)cc1 9634671 OIKRBEQQYFZSSK-UHFFFAOYSA-N 454.556 3.885 0 40 JHAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 9834929 IXOGNNJMMWMOMF-RLWLMLJZSA-N 477.467 3.899 0 40 JHAB COc1cc2nc(SCc3cc(=O)n4cc(Cl)ccc4n3)n3nc(C)nc3c2cc1OC 9838509 IKSAOPPKWDIFJB-UHFFFAOYSA-N 468.926 3.557 0 40 JHAB C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9846820 VUCQQBPRQUFQIX-HZPDHXFCSA-N 473.576 3.958 0 40 JHAB Cc1ccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1NC(=O)c1ccco1 9884548 NGXROJPLGRGAOB-FQEVSTJZSA-N 452.532 3.670 0 40 JHAB COC(=O)c1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1N1CCOCC1 9907762 ZPJJHUAZSMPXNB-UHFFFAOYSA-N 453.720 3.978 0 40 JHAB C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NCc1ccco1 9983022 LMPLBIKGKQMIBZ-MRXNPFEDSA-N 463.563 3.650 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1 10218806 KXDHBLLCUZVCLU-UHFFFAOYSA-N 494.038 3.861 0 40 JHAB Cc1cccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(C)c(F)c2)C(=O)CS3(=O)=O)c1 10273764 YXSIRIOYBAUNLQ-VWLOTQADSA-N 464.518 3.604 0 40 JHAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4)c3n2)cc1 11695398 VDIMQYZRJGWVEL-UHFFFAOYSA-N 469.505 3.650 0 40 JHAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C2=O 13000313 NJVDFAFFKBMBER-UHFFFAOYSA-N 485.553 3.538 0 40 JHAB CCCCn1c(N)c(Br)c(=O)n(CC(=O)Nc2ccccc2Oc2ccccc2)c1=O 13016690 QMNGCOBECQUKQS-UHFFFAOYSA-N 487.354 3.586 0 40 JHAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 13040034 IZTBWFPJSNPXGR-CYBMUJFWSA-N 478.590 3.914 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 13097125 SIIUXHUPDURWLD-ZVDOUQERSA-N 472.607 3.655 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)NCc1ccc3c(c1)OCO3)CC2 13119806 CZVSCDKBRXRZJM-HHHXNRCGSA-N 460.530 3.696 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccncc2)n1C 13128134 RABHPYKUHAWEDK-UHFFFAOYSA-N 455.569 3.520 0 40 JHAB NC(=O)Cn1c(CSc2nnc(-c3ccco3)n2C2CCCCC2)nc2ccccc2c1=O 13163630 YJFLGTJAUMBVLI-UHFFFAOYSA-N 464.551 3.531 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501663 ISPGLZAUIPETPA-UHFFFAOYSA-N 484.553 3.749 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508311 HCZPXRFRXJIXMH-SANMLTNESA-N 489.551 3.724 0 40 JHAB O=C(c1ccc(-n2cncn2)cc1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 14246440 MPYFBHJRZNKQTH-UHFFFAOYSA-N 465.311 3.885 0 40 JHAB CCOC(=O)c1sc2nc(C)nc(N3CCN([C@H](C(=O)OC)c4ccc(F)cc4)CC3)c2c1C 14302797 FRZDXENWRIIGPN-IBGZPJMESA-N 486.569 3.660 0 40 JHAB CCOc1ccc(NC(=O)CN2CCSc3ccccc32)cc1S(=O)(=O)N1CCCCC1 15418474 ZNKREHKIAOEWGQ-UHFFFAOYSA-N 475.636 3.811 0 40 JHAB COc1ccc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1S(=O)(=O)N(C)C 16470208 DBXNTVHQQDVEID-UHFFFAOYSA-N 470.576 3.503 0 40 JHAB COc1ccc(-c2cc3c(SCC(=O)N4CCN(c5ccccc5OC)CC4)nccn3n2)cc1 16954651 NPAOLWGPFDKNII-UHFFFAOYSA-N 489.601 3.854 0 40 JHAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 17847793 UNNMNKBJOYBUBN-UHFFFAOYSA-N 466.403 3.871 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccccc1OCC 19818476 RIKZSKKEYFOKIX-YADHBBJMSA-N 451.523 3.587 0 40 JHAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 19933867 BRYDLOKASHZOSQ-HXUWFJFHSA-N 462.568 3.675 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 20011148 BCJZRVXZDAYORA-HXUWFJFHSA-N 482.602 3.815 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1OCC 20106971 JYJHQVUEXPWNCC-UHFFFAOYSA-N 474.623 3.651 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1Br 20237658 VEWDVGTUUGJNQI-UHFFFAOYSA-N 465.413 3.696 0 40 JHAB O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 20485829 OMIMXXZOUUKHJU-UHFFFAOYSA-N 459.420 3.760 0 40 JHAB Cc1cc2oc(=O)c(CC(=O)NCCN3CCOCC3)c(C)c2c2occ(-c3ccccc3)c12 20591918 NWXVCOAUBRVRDE-UHFFFAOYSA-N 460.530 3.814 0 40 JHAB CCN(CC)C(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22254105 SSZMHLGYMPSTSG-UHFFFAOYSA-N 454.976 3.805 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 22532896 UCFBLAZAHBOUGE-DEOSSOPVSA-N 491.569 3.550 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cc1C 22614940 TVINWQMDNUTUOE-LJQANCHMSA-N 484.574 3.718 0 40 JHAB CCOc1cc(CNCCNCCO)cc(Br)c1OCc1ccccc1Cl 23471968 WBYDZIGOOQCXTQ-UHFFFAOYSA-N 457.796 3.752 0 40 JHAB O=C(c1ccccc1OCc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23865968 KXKRYZRDIZFYKH-UHFFFAOYSA-N 495.004 3.946 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCO[C@H](C)C2)sc(C(=O)Nc2ccc(C)cc2C)c1C 24528098 HGKPBXBMGFTJDF-MRXNPFEDSA-N 473.595 3.762 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 24750438 KULSISJXRSASTJ-HXUWFJFHSA-N 468.554 3.520 0 40 JHAB COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c(OC)cc1Cl 24767456 VNKUFDHLCOBCKX-HXUWFJFHSA-N 496.745 3.525 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cc1)N1CCCC1 25525591 OKGZTVARSFLVFK-UHFFFAOYSA-N 493.372 3.576 0 40 JHAB Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 27577433 NMUCNZTXXVPIRX-HSZRJFAPSA-N 493.585 3.708 0 40 JHAB COc1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)c(OC)c1 33170187 UTBONYUUSAEKFV-UHFFFAOYSA-N 495.605 3.560 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1Br 35131639 LVQVUUMIPLWDOI-UHFFFAOYSA-N 477.428 3.726 0 40 JHAB Cc1nc2c(C(=O)NCc3c(F)cccc3F)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 35683026 XXDKGAVEGSSYQJ-AWEZNQCLSA-N 486.500 3.568 0 40 JHAB O=C1C[C@@H](c2ccccc2)N(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1 40149727 ZOFHKUKVVUACTO-INIZCTEOSA-N 466.403 3.976 0 40 JHAB COc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)CC1 58170545 MHVJOEAOMSEGKS-OAQYLSRUSA-N 472.589 3.947 0 40 JHAB Cc1ccc(NC(=O)NCCC2CCN(C)CC2)cc1NC(=O)NCCC1CCN(C)CC1 58249250 JRKWZDBECDUUEK-UHFFFAOYSA-N 458.651 3.702 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)cc1OC 67318359 HDTRUFBUISUAHS-UHFFFAOYSA-N 483.484 3.769 0 40 JHAB CC(C)c1cccc(NC(=O)COC(=O)COc2ccc(I)cc2)c1 72331029 XSRWGDDULQQPNN-UHFFFAOYSA-N 453.276 3.975 0 40 JHAB COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCOCC1 89466031 OHDOMXSEOJGWEU-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)s1 223338146 CVUAFSFAFITDBL-UHFFFAOYSA-N 457.364 3.884 0 40 JHAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1OCC 223383036 GEKBPYHLSSSSRJ-UHFFFAOYSA-N 496.998 3.720 0 40 JHAB O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223434117 BIHXXEKNPSWXKC-VWLOTQADSA-N 466.965 3.988 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 224129927 UGQKEKGUNZTDDA-LJQANCHMSA-N 480.346 3.614 0 40 JHAB COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224774562 NTYJXLPWIWTZQY-UHFFFAOYSA-N 467.547 3.727 0 40 JHAB COc1ccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224971043 XORHVDZLJXSRGK-IBGZPJMESA-N 484.593 3.957 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225486078 WZRKTMDVYCVAOJ-ZJSXRUAMSA-N 487.666 3.809 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225739443 SAIVQDDLMCCMGW-UHFFFAOYSA-N 454.529 3.699 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC(C)(C)C)cc1Cl 226072786 SGKROOLTDMIDJR-UHFFFAOYSA-N 453.004 3.744 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](C(=O)OC)(c2ccccc2)N[C@H]3c2ccccc2F)cc1 245229939 IQBTZIBWLRYEFJ-IMBSWCNGSA-N 488.515 3.743 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@H](CC(C)C)C(=O)O 256027767 AEUPWGQLMGXTFO-QGZVFWFLSA-N 458.536 3.782 0 40 JHAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCN3CCNC3=O)cc2)CC1 257320995 VZQNQIZPLGQLEN-MHZLTWQESA-N 467.610 3.849 0 40 JHAB Cc1cccnc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1 257321252 WAVRVGAUVWUHMQ-UHFFFAOYSA-N 485.028 3.509 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccccc3OC)Oc3cc(C)ccc32)cc1 260741058 DYVUTJYPJAXYOV-CJAUYULYSA-N 496.585 3.846 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)C2)cc1 260892818 DSOCMGLJWHBZDK-SFHVURJKSA-N 488.997 3.758 0 40 JHAB COc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 260937057 ORBKCEHDFAQYHO-GOSISDBHSA-N 462.612 3.651 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)cc1 408660908 MAALONNMEWLRKM-XNZILULISA-N 496.563 3.765 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c(C)c1 408674155 YNBOWINPMYZZSR-YUXAGFNASA-N 460.530 3.942 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1Cl 408713094 KCLAKQCDLVHKQD-UHFFFAOYSA-N 466.968 3.837 0 40 JHAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(c6cc(C)nc7ncnn67)CC5)(C4)C2)C3)cc1 512281856 PBJYCIVPMUUXMK-AAULQTLXSA-N 470.621 3.928 0 40 JHAB CN(C(=O)COc1ccccc1F)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 585262183 NXEJEMAKSVSDEB-QMQBBWMISA-N 471.569 3.660 0 40 JHAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)c(C)c1 585281382 IWDJCXAXUJZPHW-MUUNZHRXSA-N 468.638 3.810 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(CC)on3)CCO2)C1=O 643557450 WCKDBZXYPIQBRV-MHZLTWQESA-N 483.609 3.882 0 40 JHAB CC(C)n1nccc1C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643566035 OTEMMCPMNZMHDJ-UHFFFAOYSA-N 452.599 3.998 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc2c1 879595 UNWLZKDSPUGWGV-NRFANRHFSA-N 495.601 3.711 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1 2092116 MAXJDDNQLDCTFP-NLJOTIRTSA-N 451.526 3.586 0 40 JHAB biogenic C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1 2643157 NWYFBQRHHGNROA-FQEVSTJZSA-N 492.597 3.732 0 40 JHAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cccc(OC)c1 2691010 CNQJQDRYEMJBNH-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1 2693220 GBNNSWYUGMCHFS-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB Cc1nn([C@H](C)c2nnc(S)n2-c2cnn(Cc3ccccc3)c2)c(C)c1Br 2809319 PWNRJXFUOXHGEK-CQSZACIVSA-N 458.389 3.986 0 40 JHAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCC2)c1 3334283 WRSVJLBSNALIDW-UHFFFAOYSA-N 493.541 3.704 0 40 JHAB COc1cccc(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)c1 4236636 PQMNGKKQEKYNDZ-PIKPVMJISA-N 488.625 3.811 0 40 JHAB biogenic,in-vitro COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)ncn1 6088740 YBXPBJCDDWZOSX-UHFFFAOYSA-N 453.307 3.845 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281121 ZBWXEIOFOOWJRV-XMMPIXPASA-N 491.596 3.598 0 40 JHAB CCCCS(=O)(=O)Nc1ccc2c(c1)c(C(=O)OCC)c(C)n2S(=O)(=O)CCCC 8715857 VVKZAMXMOLUQJZ-UHFFFAOYSA-N 458.602 3.646 0 40 JHAB Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8725362 FZSSCGPADYEHQR-UHFFFAOYSA-N 477.512 3.850 0 40 JHAB COc1ccc(C(=O)NCC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1OC 8749485 FDMGVEMWHFRXDX-UHFFFAOYSA-N 473.323 3.773 0 40 JHAB Cc1cc(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)c(C)c1 8869298 CUOACWYQYOSEEL-FQEVSTJZSA-N 480.424 3.969 0 40 JHAB COc1cc(-c2nnc(COC(=O)CCCOc3ccc(C(C)=O)cc3)o2)cc(OC)c1OC 9283261 YQKMWKWKYISWKV-UHFFFAOYSA-N 470.478 3.867 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303533 IZVMWGSXBRVFRQ-MRXNPFEDSA-N 481.578 3.944 0 40 JHAB Cc1nc2cc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)ccc2n1-c1ccccc1 9349004 WVSGDPFLWGQQIC-SANMLTNESA-N 453.502 3.740 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)Cc2ccc(OC)cc2OC)ccc1Cl 9449302 SMDXHTNLBDEGEB-UHFFFAOYSA-N 454.976 3.660 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)cc1 9508075 OIVVONMVDBNHDH-UHFFFAOYSA-N 488.422 3.797 0 40 JHAB COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1OC 9562272 NHVFVCLRZSKKFY-QFIPXVFZSA-N 477.513 3.967 0 40 JHAB COc1cccc([C@H]2CC(c3cn(-c4ccccc4)nc3-c3ccccc3)=NN2C(=O)CNCCO)c1 9579602 AQVRRWJXPNTSNC-HHHXNRCGSA-N 495.583 3.808 0 40 JHAB COc1cccc(-n2c(SCC(=O)NC(=O)NCc3ccccc3)nc3ccccc3c2=O)c1 9633338 LSGAVLYZVCGZDG-UHFFFAOYSA-N 474.542 3.512 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)Cc2ccco2)cc1 9634092 OEFMQVKLAUBUHI-UHFFFAOYSA-N 467.547 3.556 0 40 JHAB Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9672294 CUOBIUNRRSEGGV-UHFFFAOYSA-N 452.532 3.887 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9781941 IFSSRYPVGGGSPO-DEOSSOPVSA-N 479.602 3.594 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc3n2CCCCC3)c1 9816802 KAEHMBNHQSVFLR-UHFFFAOYSA-N 471.608 3.560 0 40 JHAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(Br)cc2)c(OC)c1 10060078 OYGCGTWSYVIHCP-LJQANCHMSA-N 470.327 3.985 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2cc(C)cc(C)c2)cc1OC 10541435 DWOGDSAQRHMVNN-QGZVFWFLSA-N 460.596 3.774 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(c1=O)S[C@@H](C)C2 11726541 ISSNCZUSACXAMG-NSHDSACASA-N 459.515 3.676 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C)C(=O)NC(C)(C)C)n2)cc1 12476447 JONLTUDIQQTRJA-KRWDZBQOSA-N 468.989 3.634 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)CC(=O)Nc3cccc(F)c3)c2)cc1 12605686 RJELYRGBNZBCGF-UHFFFAOYSA-N 469.538 3.954 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)C2=O)cc1 12779070 KNFBOQNCFIDGFB-ARMFNRFLSA-N 492.539 3.666 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccc2cccnc12 12856758 ARWBPTCTKHZBJY-UHFFFAOYSA-N 497.573 3.604 0 40 JHAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12900554 CTIYXFJJQINVQR-UHFFFAOYSA-N 454.514 3.855 0 40 JHAB Cc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 12939519 WYAZGGVHULTKPW-FQEVSTJZSA-N 450.564 3.978 0 40 JHAB CC(C)n1ncc2cc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3F)cnc21 12953513 CXCTXTULQGDEKN-OAQYLSRUSA-N 481.553 3.680 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3)CC2)cc1 13038563 HUIXNUZHRUTZIL-QGZVFWFLSA-N 450.004 3.797 0 40 JHAB C[C@@H]1CCc2sc(-c3nnc(SCCN4C(=O)c5ccccc5S4(=O)=O)o3)cc2C1 13116219 DZZYLDBKZDABIN-GFCCVEGCSA-N 461.590 3.860 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2ccccc21 13129456 BTEXAVUFXUBSJH-RTBURBONSA-N 458.514 3.746 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 13497069 NEZYMEZCPMHSJO-RUZDIDTESA-N 463.582 3.869 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc(C)c(C)c2)cc1 13501630 KATPYQUHTOAVCJ-UHFFFAOYSA-N 480.590 3.837 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccco4)nc3c2[C@@H]1c1ccc(OC)c(OC)c1 13573314 YHRUDFSWJILRNA-LJQANCHMSA-N 462.462 3.763 0 40 JHAB O=c1c(-c2ccccc2)c(C(F)(F)F)oc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3 13690307 FOIKXZRSWKJYFE-AWEZNQCLSA-N 465.449 3.818 0 40 JHAB biogenic O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 13768206 RIDLRYXCVLXCLQ-NDBXHCKUSA-N 482.467 3.953 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OCC 15966362 PRLDSTLLPIIPPU-GOSISDBHSA-N 460.596 3.762 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1 16045393 ABZBOALXTGBYMG-UHFFFAOYSA-N 450.560 3.721 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 16045870 ZWPDVALSUSKTQR-UHFFFAOYSA-N 492.956 3.775 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 20451025 SICOCKXTHIMBCC-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1Cl 20489226 FKOXTIVSDNUHIT-UHFFFAOYSA-N 456.351 3.525 0 40 JHAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(F)cc1 22537010 XTZWDGQNJQAAPE-QGZVFWFLSA-N 454.523 3.833 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1Br 22739224 SCHYLOAHBHUXTM-VIFPVBQESA-N 482.425 3.870 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)c(C)c1 23141406 JOSVTCOMLFRFGQ-UHFFFAOYSA-N 466.607 3.896 0 40 JHAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23542047 WYLJLLPLHWYJCW-VWLOTQADSA-N 476.504 3.529 0 40 JHAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccco2)C1 24207402 XTPIFMRVJNAZDF-IBGZPJMESA-N 458.493 3.936 0 40 JHAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cn2ncc3ccccc3c2=S)CC1 24974338 OADAVXRWTWDRGO-UHFFFAOYSA-N 484.525 3.628 0 40 JHAB CN(C(=O)CSc1nc(N)c2ccsc2n1)c1ccccc1C(=O)NCc1ccco1 25449886 SIGHXOPXSUVCMG-UHFFFAOYSA-N 453.549 3.552 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCCCCC1 26120112 YNOJFWRSJZGOBS-UHFFFAOYSA-N 487.691 3.931 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)ccc1Cl 30869315 LCTHSXPREBRSIC-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)c2nc3ccccc3o2)cc1 32901888 IJVXVJPRPUQMMQ-UHFFFAOYSA-N 451.504 3.938 0 40 JHAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccccc1 33255006 MYUFQXOFCIRUKA-UHFFFAOYSA-N 469.570 3.695 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3OC)C2=O)cc1Cl 34837211 WTSUNQFZLYGNEX-CAOOACKPSA-N 477.882 3.940 0 40 JHAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@H]3Oc4ccccc4O[C@H]3C)nc12 36716079 LJTUUHXWIWDXTR-AVRDEDQJSA-N 467.591 3.807 0 40 JHAB O=c1[nH]c2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)ccc2c(=O)n1Cc1ccc(Cl)cc1 38652309 MFPBOBLWOWXNLO-UHFFFAOYSA-N 474.860 3.837 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccc(Cl)c(Cl)c2)Oc2ccccc21 38852010 YRXNBFXSRXYQBP-GOSISDBHSA-N 475.419 3.570 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)C1 40148946 CINSHLBIJUCDEQ-UXRPROFUSA-N 473.658 3.957 0 40 JHAB Cc1ccc(Cn2nc(C)c(C(=O)NCc3cccc(CN4CCOCC4)c3)c2Cl)cc1 40150124 YADZVOXZJRIPSY-UHFFFAOYSA-N 452.986 3.964 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2 40400086 CJXDJZGRHVLFHC-LLVKDONJSA-N 474.304 3.893 0 40 JHAB CC(=O)NC(=O)N[C@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)c1ccccc1 41105102 NFXKPDPPTOLCKS-HXUWFJFHSA-N 468.583 3.505 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 44902241 DBQITEMWMNQDSQ-GOSISDBHSA-N 482.558 3.539 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 64985935 QCOBHGFECRXTOO-QHCPKHFHSA-N 480.542 3.685 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3c(C)cccc3Cl)C3=C2C(=O)OC3)cc1 67289009 BUPHFGWWURNUDS-HXUWFJFHSA-N 457.939 3.886 0 40 JHAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)N[C@H]5CCc6ccccc65)CC4)c3CO2)cc1 97943770 CDBOWIPKDAZSTN-UKILVPOCSA-N 485.588 3.514 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 100398652 QQDNBAGDPOEDRE-WKZKVMAPSA-N 460.530 3.879 0 40 JHAB COc1ccc(-c2coc3cc(OCC(=O)N4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 100789615 VHYAASJTONFPRW-ICSRJNTNSA-N 498.535 3.655 0 40 JHAB biogenic CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222450941 UKBPSLSEKKIVRH-JOCHJYFZSA-N 494.057 3.601 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222920310 RIERMCSASXPYLX-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 223653884 ZQWSMRMELJKKNK-HXUWFJFHSA-N 450.576 3.863 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1OC 224462610 LNNIVEGTKPCONS-UHFFFAOYSA-N 452.598 3.841 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccccc2F)cc1 225027208 XPPUSTSWLSBWCL-UHFFFAOYSA-N 485.562 3.882 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225512539 CHBVPOYGUATUDT-DYESRHJHSA-N 458.580 3.515 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225564403 FJVFTVOTZWZGFG-SFHVURJKSA-N 494.057 3.610 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225726515 YKBSIPVIBKAIAT-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB O=C1O[C@]2(CCCN(C(=O)c3ccccc3CN3CCOCC3)CC2)CN1Cc1ccccc1 257274782 NMQCQLQXWAIZSJ-MHZLTWQESA-N 463.578 3.536 0 40 JHAB Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)n1 257275160 NODZGXRGORFMRP-AHWVRZQESA-N 474.605 3.845 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)CC2)c1C 408622829 WAZSUZMFRZPZKU-UHFFFAOYSA-N 470.422 3.725 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 408625230 RNFHCPSUYQYQNI-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1 408650474 AWWXNBWPZCLRRX-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1C 408671164 SWSPQWAWDQKVAG-YSZBQJHXSA-N 460.530 3.942 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C1 408700594 IMCPQDYXDPGJSR-SFHVURJKSA-N 474.579 3.629 0 40 JHAB Cc1cccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)c1 408920621 KMZDHBCEERALGD-UHFFFAOYSA-N 467.566 3.678 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccccc2)c(OC)c1 408977523 WJBYSMXQXDJQER-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCC2=CCCCC2)cc1 409010285 BSWHQQLULLTEIS-UHFFFAOYSA-N 456.608 3.935 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 409017069 WAHLCNUWLLVMDY-WVWKGNOCSA-N 482.627 3.895 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC(C)C)c3)c2=O)=N1 409043136 ZRKBJFKETNVJCG-QFVBLGFASA-N 462.571 3.586 0 40 JHAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409241798 UZSWWOWOJMBTRO-GZTJUZNOSA-N 488.338 3.778 0 40 JHAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409343924 ISQHARDPLTYWGO-UHFFFAOYSA-N 492.374 3.860 0 40 JHAB CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)N(S(=O)(=O)c2ccccc2)CC[C@@]1(C)O 604383075 DZVXMSHOFZLQQN-JAXLGGSGSA-N 450.626 3.556 0 40 JHAB biogenic,in-vitro CC(C)CCN1CCOCCOc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2Cc2cccc(c2)C1 643580499 UZQMFNSMHFJBBG-FQEVSTJZSA-N 468.594 3.737 0 40 JHAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)c3ccnn3C)C[C@H]2Oc2ccccc2C1=O 643582412 YQAYEKODAKEQEH-DNQXCXABSA-N 468.598 3.525 0 40 JHAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCCC1)CC2=O 958317871 VEOGKACHCQKLRP-VXKWHMMOSA-N 453.627 3.759 0 40 JHAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccnc1 1093783 LDBYIWSKGNZZOZ-UHFFFAOYSA-N 464.374 3.896 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(F)cc1Cl 3240498 NALRBUKZKQQMFV-UHFFFAOYSA-N 473.865 3.652 0 40 JHAB CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2Br)CC1 3323466 RIKALIYZKPKQAZ-UHFFFAOYSA-N 481.368 3.851 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 3345548 WTURUEOSOKGARV-IBGZPJMESA-N 466.719 3.517 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Cl)c1OCC(=O)OC 3659148 OHCCWEPEFZALGF-RQZCQDPDSA-N 462.861 3.523 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6245105 FOBSNRVVZVZBQO-VWLOTQADSA-N 499.575 3.778 0 40 JHAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6481497 HGEMKBUAJGERLV-MRXNPFEDSA-N 496.008 3.881 0 40 JHAB O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 8673870 PCQNVYMENBFESS-UHFFFAOYSA-N 477.995 3.918 0 40 JHAB Nn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cc(Cl)ccc1Cl 8708611 MIZRGXXCKQYIHQ-QGZVFWFLSA-N 464.378 3.658 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1 8831070 HKCRUBWINPLRLK-BJMVGYQFSA-N 453.305 3.530 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 8855513 TYAUTMJVKLZATF-OAQYLSRUSA-N 488.679 3.644 0 40 JHAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 8969729 SQDFRXAXAVGUDF-MBDNFAEBSA-N 455.518 3.889 0 40 JHAB NC(=O)NC(=O)[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 9056538 RXMIVAIEMRZMMU-SFHVURJKSA-N 457.943 3.874 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(C)cc4)CC3=O)cc2)cc1 9231916 VRXJHKAUJPXUEM-OAQYLSRUSA-N 487.556 3.690 0 40 JHAB CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc21 9263464 NIWCLYQBQZRGDR-UHFFFAOYSA-N 469.998 3.605 0 40 JHAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc1 9282844 UCTPSICEYLBDRD-UHFFFAOYSA-N 475.526 3.653 0 40 JHAB COc1ccc(CNC(=O)Cn2c(=O)c(CNc3ccccc3)cc3ccc(OC)cc32)cc1 9319974 ZLCVHRARVQPQIA-UHFFFAOYSA-N 457.530 3.947 0 40 JHAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 9320072 YWZHPRQSLIDCNG-CXSMSNRLSA-N 479.492 3.569 0 40 JHAB CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)n1 9431729 ZQYVRHSNGXPFMP-LLVKDONJSA-N 467.016 3.953 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N(C)Cc3ccc4c(c3)OCCO4)nc3ccccc32)cc1 9517013 VFHKOZJWUQRGMN-UHFFFAOYSA-N 485.540 3.757 0 40 JHAB O=C(COc1ncnc2sc3c(c12)CCCC3)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9539443 HPNQAHBUIGQZEH-UHFFFAOYSA-N 486.619 3.762 0 40 JHAB COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1ccccc1C(=O)c1cc(C)ccc1C 9703715 PHROLFOJXHTODI-UHFFFAOYSA-N 488.540 3.763 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 9757781 BDATZSQQTOPYSP-OAQYLSRUSA-N 463.987 3.516 0 40 JHAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849332 USIZHBJEMVYNTP-UHFFFAOYSA-N 493.546 3.830 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)sc2c1CCCC2 10538567 UFDDRRAGXMOAOB-UHFFFAOYSA-N 497.433 3.736 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 10680396 VVTRYNUKCLUYOH-UHFFFAOYSA-N 470.682 3.794 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2)N(C)C)c1 12557172 FUHAXIJLNBHIGT-QFIPXVFZSA-N 453.564 3.529 0 40 JHAB CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@H](C)CC3=O)nnc1-c1ccc(Cl)cc1 12653297 YUAHYGACRWIOOI-LBPRGKRZSA-N 456.959 3.904 0 40 JHAB COc1ccc([C@@H]2CCCCCN2CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 12685331 YSMBZHCRNYPMHX-CPJSRVTESA-N 451.523 3.766 0 40 JHAB NC(=O)[C@@H]1CC(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)=NN1c1ccccc1 12739360 XWUNHAPNASSUNM-SFHVURJKSA-N 489.479 3.691 0 40 JHAB CCOc1c(Br)cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1OC 12776932 CFVKRJAMQKTFES-UHFFFAOYSA-N 469.357 3.649 0 40 JHAB CNC(=O)NC(=O)[C@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1 12810793 LLANBHWSPOFLKU-HSZRJFAPSA-N 454.486 3.893 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCC(C)C)C(=O)[C@]31C 12863971 DQVJCCWXSWRHRS-SANMLTNESA-N 460.534 3.802 0 40 JHAB biogenic CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)COc2ccccc21 12980817 BIXGVWAFJSGNOI-UHFFFAOYSA-N 469.847 3.571 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(C)n(C4CCCCC4)c3=S)CC2)c1 13063470 HVVYFEDYTKMEFQ-UHFFFAOYSA-N 463.673 3.809 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500783 ULCYMRRPFJVIQA-DEOSSOPVSA-N 488.592 3.930 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501636 NMVCGNFBDUHODJ-UHFFFAOYSA-N 496.589 3.619 0 40 JHAB COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)c(N(C)S(C)(=O)=O)cc1OC 13582737 MJGYOQOWRUVHIV-UHFFFAOYSA-N 454.548 3.619 0 40 JHAB CCN1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13729221 QHXJNNNMXAPSKO-UHFFFAOYSA-N 489.981 3.741 0 40 JHAB O=C(c1ccc(F)cc1)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 13838597 RAJCVFFZDMZYQX-XMMPIXPASA-N 475.495 3.650 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccc(F)cc4)cc3)CC2)cc1 13960374 GVFJXQFPLXWPLC-UHFFFAOYSA-N 498.576 3.950 0 40 JHAB Cc1cc(C)n(-c2ccc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)n1 14802646 KIWVRXRPUDRIRL-UHFFFAOYSA-N 476.528 3.739 0 40 JHAB O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCN(S(=O)(=O)c2ccccc2F)CC1 15199730 VNMATUDXQRMRDL-SFHVURJKSA-N 452.548 3.719 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)cc1 15787084 CWPHZJYVPKPYML-UHFFFAOYSA-N 496.574 3.588 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccnc1Oc1ccccc1 15827149 KEYGPEHYUZFOLH-UHFFFAOYSA-N 451.548 3.979 0 40 JHAB CCOc1ccccc1C(=O)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047814 AIVVONPWDSBSOX-UHFFFAOYSA-N 473.532 3.750 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O 16843112 FGFNAIFZOFDIHN-UHFFFAOYSA-N 469.954 3.792 0 40 JHAB Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)n1 16917845 WYOYNKVYMBQRCV-INIZCTEOSA-N 471.542 3.555 0 40 JHAB COc1ccc(-c2cc3c(SCC(=O)N4CCN(c5ccccc5F)CC4)nccn3n2)cc1 16954649 CUZJQSYNJMQUDQ-UHFFFAOYSA-N 477.565 3.985 0 40 JHAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1)NCc1ccc(F)cc1 17155868 JCFUKNXRNZXAPZ-UHFFFAOYSA-N 496.486 3.581 0 40 JHAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N[C@H](C)c1ccc(F)cc1 17947678 SBYODPAXYZXFRB-HZPDHXFCSA-N 473.549 3.740 0 40 JHAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1 19533821 VDASVVKIVJEXJT-UHFFFAOYSA-N 456.506 3.938 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCOCC2)cc1 19796743 DIMVKQLSNGZYSP-NRFANRHFSA-N 486.366 3.916 0 40 JHAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 19822708 SUDJJYPIROUKFF-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1OC 20005447 RVPMDQHYNOUPEJ-HXUWFJFHSA-N 476.501 3.510 0 40 JHAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3nc4ccccc4s3)cc1O2 20721539 MQRKYNXMXWMRTL-UHFFFAOYSA-N 465.531 3.660 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2s1 20859271 IFHNNVQQNHLBGA-UHFFFAOYSA-N 478.530 3.910 0 40 JHAB CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 20895853 OVLZNNXVQPSKEF-UHFFFAOYSA-N 453.948 3.994 0 40 JHAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 21786251 FCEZLENOBLEESV-SFHVURJKSA-N 488.949 3.596 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)cc1 21883927 BMHBTYDJGGLTDT-UHFFFAOYSA-N 455.561 3.838 0 40 JHAB C[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc(N)nc(N(C)C)n1 21976800 HRUNOQNDEASJEH-GFCCVEGCSA-N 454.510 3.899 0 40 JHAB CCCN(CC(=O)Nc1ccccc1OC)S(=O)(=O)c1cc(Br)ccc1OCC 22458798 FTYYIODDOJPQHK-UHFFFAOYSA-N 485.400 3.896 0 40 JHAB C=C(OCCCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1 22609902 WOZXKGFREGDDQH-IBGZPJMESA-N 465.554 3.612 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)O[C@H](C)C2 22697286 QZOMIIGBIATMQV-GDBMZVCRSA-N 464.609 3.818 0 40 JHAB O=C(CSc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 22704357 LZHJKGLBYDGDBU-RTBURBONSA-N 468.531 3.794 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)C2)s1 22749975 PROHZANSAPXHBM-XLIONFOSSA-N 493.054 3.750 0 40 JHAB COc1ccccc1CN1CCN([C@H](CC(C)C)c2nnnn2Cc2ccc(F)cc2)CC1 22929240 KBMDEDDVJXUQHI-HSZRJFAPSA-N 452.578 3.774 0 40 JHAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1 23983410 UOOOSNNESSHUJR-RUZDIDTESA-N 453.546 3.738 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)Nc3ccc(C)cc3C)nc2c1 24713997 CIDFNIWBRISBCX-SFHVURJKSA-N 481.574 3.710 0 40 JHAB O=C(NC(=S)NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(Cl)cc1Cl 25325848 DCUVHWSLOBFPAG-GOSISDBHSA-N 456.370 3.810 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)CC(=O)NCc3ccco3)[C@@H]2c2cccs2)cc1 27389002 SBCYPEYYJTWKAN-WMZHIEFXSA-N 451.548 3.519 0 40 JHAB CC(C)Oc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 30752276 BGOFEGNJYXIQGS-HSZRJFAPSA-N 458.624 3.765 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 30867476 RQFRWUZBCPTPQV-UHFFFAOYSA-N 494.411 3.588 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc2c(c1)OCO2 32127481 AXXLOBOGPTZUOV-UHFFFAOYSA-N 494.598 3.566 0 40 JHAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1 32640137 FNAGPTSAAWIZFY-ZWKOTPCHSA-N 484.430 3.703 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640176 XYPOYJJTUHAIBV-MJGOQNOKSA-N 464.012 3.670 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 32810602 VXRPTOGCWOOAKS-XZOQPEGZSA-N 465.594 3.621 0 40 JHAB COc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)c(C)c1 33326484 KILHBZDQGHQAPL-IBGZPJMESA-N 465.618 3.867 0 40 JHAB COc1ccc(OC)c([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)c1 35671870 KPILIFNXHHDUIK-MRXNPFEDSA-N 486.619 3.747 0 40 JHAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 35844155 DXTOYFRFQKMZLK-PLOUGOBLSA-N 453.901 3.527 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3ccncc3)CC1)cn2Cc1ccccc1 36353678 KFEPFILQNGACMK-AREMUKBSSA-N 484.556 3.726 0 40 JHAB Cc1nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc2nc1C 39980480 BWABDHBZRWMJRK-UHFFFAOYSA-N 479.389 3.700 0 40 JHAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)[C@@H](C)Oc4ccccc4)c3C)cc(=O)n2o1 41089653 RPJYMKDXCQCHBE-QGZVFWFLSA-N 461.474 3.667 0 40 JHAB CCCn1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 49400473 AVYKDMUSJUSSDW-UHFFFAOYSA-N 494.061 3.520 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc31)CCO2 57491555 GESBRIWSWWSOFU-UHFFFAOYSA-N 467.934 3.601 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589680 BRGVSSYIABLQPI-JOCHJYFZSA-N 480.613 3.641 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642421 YXZSPRRMPJPCQK-XMMPIXPASA-N 490.608 3.940 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)NCc1ccc(Cl)cc1 67255421 DMQBYDAMEZYHKE-UHFFFAOYSA-N 474.373 3.807 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(OC)c(OCC)c4)ccn3n2)cc1 67261264 RHWWLLWBMJPKFK-UHFFFAOYSA-N 490.560 3.676 0 40 JHAB Cc1cc(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)ccc1Br 71328326 HNBYEXIPUNJKOQ-UHFFFAOYSA-N 468.311 3.773 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cc2)cc1 89637187 CLPDVVSATWQFDY-UHFFFAOYSA-N 481.526 3.631 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1 100399092 QFRZTGLMRZCAIU-CWAOUGEZSA-N 496.563 3.819 0 40 JHAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)cc1 101487009 SUXJUZOBUYDLDM-OKZBNKHCSA-N 478.014 3.568 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 102317332 AMMLHWHRQDBQFD-SNEKZUEESA-N 455.418 3.999 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1Cl 138999273 QKVIQQWLYAMNOF-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218634580 FYRLKGWBFZAGTM-NNMXDRDESA-N 450.988 3.810 0 40 JHAB COc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 222832124 ADDVYDIIGNPWRH-UHFFFAOYSA-N 459.336 3.907 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 222844823 XTQCNPCMHONIDE-QFIPXVFZSA-N 454.567 3.731 0 40 JHAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223216968 PPXPQMVUXYRWJX-RUZDIDTESA-N 464.537 3.607 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1 223329041 IZRIWYLAWWJMOZ-WWPVKYPJSA-N 462.575 3.810 0 40 JHAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223473361 WUQPHICKWQVNJA-CYBMUJFWSA-N 450.973 3.743 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1OC 223569627 ZOORBECRFXWCHZ-SANMLTNESA-N 482.602 3.847 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccccc32)cc1 223998439 QMBKGBRHIXVZKA-DVECYGJZSA-N 450.560 3.871 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225062466 ZTJIRCNVNXGMOS-OAHLLOKOSA-N 471.963 3.576 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225414809 QDAOXYPUUJOLBK-RBUKOAKNSA-N 454.567 3.731 0 40 JHAB COc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCN(c4ccccc4)CC3)n2)cc1 225932919 CQTUGWUSZUQTQA-UHFFFAOYSA-N 469.014 3.952 0 40 JHAB CCc1noc(C)c1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257235703 GYZUDYVQRWFWFZ-RUZDIDTESA-N 490.000 3.749 0 40 JHAB CN1CCC[C@@]1(Cc1ccccc1)C(=O)N1CCC(CC(=O)Nc2ccc3nccnc3c2)CC1 257279694 OHTRFNIKLQIFBQ-MUUNZHRXSA-N 471.605 3.904 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)c1 408583800 KGUBSVKGEFCFTM-JOCHJYFZSA-N 471.966 3.827 0 40 JHAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 408596363 RTFBUPLTGLPPKU-UHFFFAOYSA-N 465.623 3.935 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1Cl 408663620 QCDXLUTWBBTSAN-MFRYECHYSA-N 452.894 3.671 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)s1 408684948 KNIACWMRWINHBV-UHFFFAOYSA-N 489.779 3.862 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408836283 ZZQFCPZLWDSDSY-YJADQXIJSA-N 480.561 3.725 0 40 JHAB O=C(O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409167089 JHKPRNUYCGJNDE-RIYZIHGNSA-N 451.660 3.663 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 409319209 BZKKNIQOJXAGDG-UHFFFAOYSA-N 495.601 3.514 0 40 JHAB Cc1noc(C)c1C(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585286202 NKWKIOPVLGHOSU-MHZLTWQESA-N 495.551 3.769 0 40 JHAB CC(=O)N1CCCCCCCN(CC(=O)N[C@H](CO)Cc2ccccc2)Cc2ccccc21 643575079 ACKHEQNBIQIWJP-VWLOTQADSA-N 451.611 3.525 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)NCCc3cnc[nH]3)cc2Cc2cccc(c2)C1 643579830 FTRKUZLFIIOLMT-UHFFFAOYSA-N 476.621 3.840 0 40 JHAB COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 702508 PYCKVXGONARBCI-UHFFFAOYSA-N 451.548 3.978 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 885190 XVKMZKUOHQPIJH-UHFFFAOYSA-N 484.574 3.585 0 40 JHAB CC(=O)Nc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 921352 GIEPWPMJXAECHI-VWLOTQADSA-N 487.560 3.978 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3cccc4nsnc34)cc2c1 924951 NKSDSUYROJDDMP-UHFFFAOYSA-N 477.571 3.627 0 40 JHAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(F)cc1 1342330 ADDOGVFTGJTFFA-FQEVSTJZSA-N 466.513 3.914 0 40 JHAB CCCCCOC(=O)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CC(C)(C)OC3 2402402 LDGMKSJIZRNQJT-UHFFFAOYSA-N 460.585 3.567 0 40 JHAB COCCN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(F)cc1 2486745 ZEGJUEQXYPIKDM-LJQANCHMSA-N 456.539 3.632 0 40 JHAB CN(C(=O)/C=C/c1ccc2c(c1)OCO2)[C@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 3614937 ZJXKVBRFOHOZKZ-ZQDAFOGCSA-N 458.470 3.996 0 40 JHAB CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 8740295 OTISSVUPJCZLPE-ZVKVJOKESA-N 496.652 3.724 0 40 JHAB COc1ccc(-c2c(C)oc3cc(OCC(=O)NCc4cccnc4)ccc3c2=O)cc1OC 8765384 ZEKLDANOPNITIV-UHFFFAOYSA-N 460.486 3.876 0 40 JHAB biogenic O=C(NCCCCCCNC(=O)c1cncc(Br)c1)c1cncc(Br)c1 9158261 UXFDDHPHCQILGS-UHFFFAOYSA-N 484.192 3.722 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)COc4ccccc4F)cc3C2)cc1 9203986 HRTCOTKYGHAWET-UHFFFAOYSA-N 454.523 3.899 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303529 IZVMWGSXBRVFRQ-INIZCTEOSA-N 481.578 3.944 0 40 JHAB COc1cccc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)c1 9434434 UTCXZEGSWVWNDP-IWIPYMOSSA-N 474.538 3.932 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1ccc2[nH]cnc2c1 9493560 WGAZYBGNEGQFMT-MFOYZWKCSA-N 458.446 3.631 0 40 JHAB O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)o1)c1cccc(C(F)(F)F)c1 9518598 BXASVDCYWKGMCJ-UHFFFAOYSA-N 462.453 3.700 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)Nc1cccc(Cl)c1C 9588143 BJNHEFIJQCFQTR-UHFFFAOYSA-N 476.938 3.824 0 40 JHAB Cc1cccc(N2N=C(C(=O)N(CC(=O)Nc3cccc(C)c3C)C[C@H]3CCCO3)CCC2=O)c1 9671343 GUMANFPCNPMDKW-JOCHJYFZSA-N 476.577 3.741 0 40 JHAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)ccc2N1 9728791 YJJKRJJXFPMXJZ-SFHVURJKSA-N 452.511 3.733 0 40 JHAB CCCc1nc2ccccc2n1CC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC 9730493 MBIAKUMRAKRUBB-UHFFFAOYSA-N 456.568 3.876 0 40 JHAB Cc1nc(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c2c(C)c(C)sc2n1 9789318 XYLJSTVWZPJTKN-QHCPKHFHSA-N 483.619 3.683 0 40 JHAB Cc1[nH]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc1Cc1ccccc1 9946530 RWCUBLUHURRAIW-UHFFFAOYSA-N 479.027 3.943 0 40 JHAB O=C(Cn1cnc2sccc2c1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908203 QZWSNMXRFSDFDB-UHFFFAOYSA-N 459.506 3.766 0 40 JHAB O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 10963726 WRUCMCOTQOIMLM-SFHVURJKSA-N 498.561 3.763 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)Nc1ccccc1Cc1ccccc1 11373864 SPUZCQDDXSINIB-JOCHJYFZSA-N 493.633 3.615 0 40 JHAB Cc1cccc(OCCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c1 12397804 XGIHPCVCJHLYHH-UHFFFAOYSA-N 468.531 3.723 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H](C)Oc2ccccc21 12485798 PCAIZPFLXIJBDZ-AWEZNQCLSA-N 464.349 3.985 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2oc3ccccc3c2COc2ccccc2)NC(=O)N[C@H]1C 12549402 WUJUSSBHPMTMLF-HNNXBMFYSA-N 464.474 3.687 0 40 JHAB Cc1ccc(C(=O)O[C@H](C)C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCCCC1 12682368 XDGXQLVECKQDRI-GOSISDBHSA-N 450.601 3.506 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1CN1CCCC1 12687456 OBHNOZXWYUWEMX-UHFFFAOYSA-N 469.651 3.706 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 12758201 PVWYAJMILJAIFB-HRFSGMKKSA-N 473.529 3.595 0 40 JHAB COc1cc(C(=O)N[C@@H](C)C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc(OC)c1OC 12777760 BNFGQNUYUUSJAM-INIZCTEOSA-N 463.534 3.628 0 40 JHAB CC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)Nc2ccc(C)cc2)CC1 13084771 CSXXEPVEMDWJEX-RUZDIDTESA-N 458.562 3.572 0 40 JHAB CCOc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)CC2)cc1 13471621 XHQYTKFHPIDQNR-UHFFFAOYSA-N 492.967 3.635 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)cc3OC)C2)cc1Cl 13567113 PIKCJVLREJWVLA-HNNXBMFYSA-N 482.986 3.795 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(C)cc2)c2ccccc2OC)cc1 13613186 PXNBDJMMFYJAKD-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB COc1ccc(Br)cc1-c1nc(CN2C(=O)C(=O)N(CC(C)C)C2=O)cs1 14199921 UCPCUSLNYVFMST-UHFFFAOYSA-N 452.330 3.528 0 40 JHAB CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1OC 15175616 BPKUFXKJWHWKTQ-WEVVVXLNSA-N 452.507 3.713 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3OC)ccc2N2CCOCC2)cc1 15562324 FPLGLIUBMKDFDH-UHFFFAOYSA-N 497.573 3.594 0 40 JHAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)cc1 15913915 KBXCYEVXRDEVQR-UHFFFAOYSA-N 456.520 3.694 0 40 JHAB O=C(Nc1nc(CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cs1)c1ccco1 16061288 JBIIPACXOFGFRO-UHFFFAOYSA-N 499.902 3.947 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 16639030 HNVRTTNCMBURHN-UHFFFAOYSA-N 474.579 3.836 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1 16689499 MYMZEAGZKFDMLN-IBGZPJMESA-N 491.598 3.938 0 40 JHAB COc1cccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC 16960765 KCOSXTAVMODKQS-UHFFFAOYSA-N 482.540 3.733 0 40 JHAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(C(F)(F)F)c1)NCc1ccc(F)cc1 17155230 LAXRQTIGHKXOBY-UHFFFAOYSA-N 496.486 3.581 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1 19367140 QTLRAYBBJLKXOP-XMMPIXPASA-N 450.562 3.519 0 40 JHAB CCCN1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19503441 KMZXNCIZLHFHSS-XMMPIXPASA-N 479.629 3.536 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)c(C)c1 19797350 XPXOFZFZXPERLP-QFIPXVFZSA-N 476.595 3.948 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc12 19973181 GKMDOWISAJRKRS-DEOSSOPVSA-N 471.609 3.798 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OCC 20111969 YIGFGWGMJAPGRG-LHSJRXKWSA-N 482.986 3.542 0 40 JHAB COc1ccccc1[C@@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1CCCN1CCOCC1 20308881 SILABGNOVQFWGX-JOCHJYFZSA-N 468.937 3.723 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 20487452 MGZXCLJJDPMMGJ-UHFFFAOYSA-N 458.565 3.634 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)CC1 22246292 YDHIKIRMFGXYRN-DEOSSOPVSA-N 498.048 3.887 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(OC)c2)cc1C 22268452 WYQZNUWCLBEWSC-HSZRJFAPSA-N 468.575 3.931 0 40 JHAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(F)cc1 22537014 XTZWDGQNJQAAPE-KRWDZBQOSA-N 454.523 3.833 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)NC2CCN(C(=O)c3ccoc3)CC2)[C@H]1c1ccccc1OC 22900925 DKIXHZFKLMUYTP-RCZVLFRGSA-N 481.593 3.789 0 40 JHAB O=C(C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)N1CCN(Cc2ccccc2)CC1 23143218 XQEOKKQAZWODPF-UHFFFAOYSA-N 459.569 3.844 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1Cc1ccccc1 23188335 DCNITBVWXWTQLW-UHFFFAOYSA-N 465.575 3.720 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1 24608910 XIINCSDJPSZOPF-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609978 FQZNRWZLSXQZJU-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)NCCNC(=O)c3ccco3)c12 26140895 LLKMUQHRHTUXMC-UHFFFAOYSA-N 458.396 3.970 0 40 JHAB O=C(NC[C@H]1CCCO1)Nc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 27979703 MXEWYMUNQZDPDD-XMSQKQJNSA-N 468.529 3.617 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)cc1F 32745036 FTNLXLFWFFWGJL-INIZCTEOSA-N 463.575 3.566 0 40 JHAB C[C@H](CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1 33252799 YXASYCNZODXIAS-INIZCTEOSA-N 460.987 3.618 0 40 JHAB O=C(Cn1nc2ccc(Sc3cccc(F)c3)nn2c1=O)Nc1cccc(C(F)(F)F)c1 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DOHHIPAGCGTIRD-UHFFFAOYSA-N 481.574 3.581 0 40 JHAB COc1cc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc(OC)c1OC 51317136 SSLWGHDMDBXDDQ-UHFFFAOYSA-N 452.511 3.613 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478483 FJZIOEDEVDSTIS-RUZDIDTESA-N 462.594 3.551 0 40 JHAB O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 95476814 CQDIFCDHZSCTBI-QGZVFWFLSA-N 460.365 3.664 0 40 JHAB O=C1C[C@@H](c2ccc(OCCCCCCCCOc3ccc([C@@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 100522035 RSDLTRYZMRTUDB-ZEQRLZLVSA-N 492.572 3.745 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 113945325 ZMCRMLPHMKIYKE-HNNXBMFYSA-N 459.370 3.991 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222498339 DEBJHRRHDWBRBA-DEOSSOPVSA-N 487.666 3.728 0 40 JHAB C[C@H](C(=O)NCc1ccccn1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222880613 FBBBVBZWMDJROX-QGZVFWFLSA-N 455.917 3.987 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 223070870 RGKHZTOYPFXXHN-UHFFFAOYSA-N 474.564 3.857 0 40 JHAB CC(C)Oc1cccc(CCCNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 223369559 SWDZBFKOHUXDFS-INIZCTEOSA-N 454.539 3.656 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223419031 XWBYMPSXYZKULG-JOCHJYFZSA-N 491.629 3.622 0 40 JHAB COc1ccc(CCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 223719691 RLYZARGYHGMQEE-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223803825 UNOWTFREAPPUBX-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)c(OC)c1 224765235 QANLFVLBEXPING-OAHLLOKOSA-N 496.998 3.891 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224786327 UQHDEODORFQOJO-SANMLTNESA-N 483.678 3.573 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 225038339 LQNHKLLLUWWPGG-HUUCEWRRSA-N 454.976 3.698 0 40 JHAB C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225060059 YEZJZUCRCARCOB-JTQLQIEISA-N 474.391 3.700 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225112622 YZQRRYYBAXBIBB-XMMPIXPASA-N 487.666 3.711 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)s2)cc1 225658544 NPWAZRAVMBOLSG-LBPRGKRZSA-N 496.998 3.669 0 40 JHAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3c(F)cccc3F)CC2)ccc1Cl 257238750 HMJUORPJWSZMFU-UHFFFAOYSA-N 472.941 3.652 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)c1 257263859 LRTLOBTXUHGVLV-FQEVSTJZSA-N 457.534 3.813 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4cccc(C(=O)O)c4)C[C@H]3C[C@H]21 257297448 RHGZODVSZQWZPN-WACMXJRTSA-N 466.534 3.668 0 40 JHAB CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCCN2C(=O)CCn2cnc3ccccc32)n1 257329245 XJBODTFFPQFAIK-XMMPIXPASA-N 497.603 3.802 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260761152 SPHDOELUXLIQBO-GOSISDBHSA-N 494.057 3.610 0 40 JHAB CN([C@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1)S(C)(=O)=O 260793256 HPKSLXGIWBVXLY-SANMLTNESA-N 477.630 3.553 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 408542237 KALVEMYNIOSFLE-UZPSYVQNSA-N 468.487 3.969 0 40 JHAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)c1 408584149 MJQTUKOKAJIJAY-UHFFFAOYSA-N 450.944 3.781 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408593506 QFJZAWNVZVDQAD-LZYBPNLTSA-N 465.289 3.948 0 40 JHAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1 408602858 JMNIEAAQEFZCEA-GFCCVEGCSA-N 459.337 3.681 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408643268 QXSSRBDKMIIHBG-IQWFGDOHSA-N 460.530 3.881 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1C 408650998 ALVFYDJKFQNCGV-PAIGMYNKSA-N 494.547 3.677 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3C2=O)no1 408655352 CSTVHDIQKDQVOQ-UHFFFAOYSA-N 474.256 3.886 0 40 JHAB O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(Br)c2)C1=O)Nc1ccccc1F 409020955 WEHOXLMLMIMKLO-UNOMPAQXSA-N 483.297 3.910 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1C 409173592 JYYOPMMOFMLWFC-UTKZUKDTSA-N 451.596 3.912 0 40 JHAB CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O 409249994 VQEOEVQVCKUFDQ-MHWRWJLKSA-N 466.250 3.922 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc(Br)ccc1O 409412292 GIUKDWORSBUXBT-UHFFFAOYSA-N 461.385 3.884 0 40 JHAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)c(C)c1 585274731 ZRUQATGZNHZOFN-MHZLTWQESA-N 467.610 3.503 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)Cc2ccccc21 643554212 NHDCULVWQYCDLQ-VWLOTQADSA-N 498.627 3.910 0 40 JHAB O=C(COc1cccc(F)c1)N1CCC[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643560525 UTYIIFAJIUPUSD-SANMLTNESA-N 454.542 3.735 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CC2)Cc2ccccc2CN(CC(=O)NC(C)C)C3=O)c(C)c1 1565551642 ISOFUECEZXNUGV-UHFFFAOYSA-N 461.606 3.635 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccc(F)cc1 1005998 BFVMTBOPAXURLB-XDHOZWIPSA-N 465.462 3.990 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1CC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 1352365 RIOPELHHGYWFQD-UHFFFAOYSA-N 480.500 3.988 0 40 JHAB COc1cccc(OC)c1C(=O)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1 1370666 CJGJAMCLPXFTIM-UHFFFAOYSA-N 461.547 3.733 0 40 JHAB Cc1ccc(S(=O)(=O)C[C@H](Cn2nc(Cl)nc2Cl)n2nc(Cl)nc2Cl)cc1 1423053 DAFAGFNMXYWFOR-VIFPVBQESA-N 470.169 3.507 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)s1 2718078 BYUGXMQOEVIYAO-UHFFFAOYSA-N 473.609 3.832 0 40 JHAB Cc1cccc(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)c1C 2793208 KWHHQNSTMUDNPD-MRXNPFEDSA-N 482.639 3.636 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(F)cc2)cc1 8717854 XLFJHNPIMZYUMZ-UHFFFAOYSA-N 494.504 3.885 0 40 JHAB COc1cc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)ccc1OCc1ccccc1 8723588 NLIZPCJIAQLHLI-SANMLTNESA-N 488.540 3.541 0 40 JHAB C[C@@H](OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2 8879816 MKQAYGXFBDMCKN-GFCCVEGCSA-N 452.326 3.883 0 40 JHAB O=S(=O)(NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(OC2CCCC2)cc1 9005352 IHJSHKANJHKFJM-XMMPIXPASA-N 486.615 3.897 0 40 JHAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1 9064710 WVXWYJKEGZOREW-UHFFFAOYSA-N 464.385 3.730 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1 9218259 VEQDYHYEZMSPNM-UHFFFAOYSA-N 490.585 3.916 0 40 JHAB CCCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC 9223652 XAZXYRPFJDWMSZ-UHFFFAOYSA-N 462.568 3.537 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1 9236866 CWEDICIWEPIHOW-SJORKVTESA-N 460.357 3.755 0 40 JHAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3sccc3C(N)=O)[nH]c(=O)c12 9255371 LUQJYFQQAGFGKC-SECBINFHSA-N 450.611 3.773 0 40 JHAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303314 BEIWUFYWRCKQNV-HNNXBMFYSA-N 458.613 3.729 0 40 JHAB COc1ccc2nc(SCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)[nH]c2c1 9366873 DNKIHEJAOGCLQC-UHFFFAOYSA-N 450.520 3.850 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1ccc2nnc(-c3cccc(F)c3)n2n1 9415039 XEXCVGSUARJRAP-UHFFFAOYSA-N 451.483 3.838 0 40 JHAB O=C(NCCC(=O)N1CCCC1)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 9464725 CQJCFTWLNXXWNJ-UHFFFAOYSA-N 457.456 3.695 0 40 JHAB C[C@@H](Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9492710 CAGSCMXFZZPBSI-HXUWFJFHSA-N 495.601 3.726 0 40 JHAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 9519073 MPZJKLSOHJDZBC-AWEZNQCLSA-N 453.905 3.525 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)N2CCCCC2)cc1 9647013 IFSRUDOQECYEKF-JOCHJYFZSA-N 492.041 3.746 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 9664312 NGRJEZHGMIOYDA-IRXDYDNUSA-N 458.580 3.766 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9729088 RIGMMUAHYFYFKY-SUMWQHHRSA-N 482.541 3.552 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)c1 9748991 HIUWMMRUEFKZRX-HXUWFJFHSA-N 478.014 3.645 0 40 JHAB C[C@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 9972138 ZYXGJLLWVDKLSV-IIWDRABRSA-N 463.537 3.739 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 10058752 CTFBPNJCWAZUSY-UHFFFAOYSA-N 465.579 3.507 0 40 JHAB COc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c(CSc2ncccn2)cc1=O 10254867 MKROQUPVYUZDKJ-UHFFFAOYSA-N 450.442 3.597 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(C)(=O)=O 10328156 LVXWJQGOABJPGA-HNNXBMFYSA-N 466.003 3.970 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccccc1Cl)c1c(C)cc(C)cc12 10335605 APQLEPAZRZBAQL-JOCHJYFZSA-N 456.955 3.659 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C)nc2c1cnn2C(C)C 10959649 AHLHUSCGXQHPSK-UHFFFAOYSA-N 471.583 3.756 0 40 JHAB O=C(COc1ccccc1C(F)(F)F)N1CCN(C(=O)COc2ccccc2C(F)(F)F)CC1 12781909 ZHGALECCGBQTJX-UHFFFAOYSA-N 490.400 3.853 0 40 JHAB C[C@@H](c1nc(=O)c2c(-c3cccs3)csc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12798216 UQXCTQAGCQGPMY-HNNXBMFYSA-N 486.644 3.781 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCc1ccccc1 12888689 ZTNVVHDCHXRRHN-BKSPAHHJSA-N 465.619 3.535 0 40 JHAB biogenic Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccccc1Cl 12983202 JDIHGHTWFQPLTF-UHFFFAOYSA-N 494.857 3.804 0 40 JHAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1 12995361 HPQJCJYAIHJEHL-HSZRJFAPSA-N 476.570 3.511 0 40 JHAB O=C(CCc1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 13083766 JXIPHCRFQAXFEW-UHFFFAOYSA-N 494.617 3.860 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCCO4)ccc2Cl)C[C@@H](C)O1 13098896 NYHAEPYNGVVTMO-GASCZTMLSA-N 480.970 3.552 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3scc(-c4cccs4)c3c1=O)OCO2 13109420 RWZOECYJHSPPQA-UHFFFAOYSA-N 453.501 3.757 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508886 CONRVKBYKFNSKG-SANMLTNESA-N 471.561 3.585 0 40 JHAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1 13509547 GJAXZHMWZJPHNU-UHFFFAOYSA-N 458.584 3.661 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(OCC(N)=O)cc1)N(Cc1cccs1)C(=O)c1cccs1 13512996 QARLPQIYNMZCFT-OAQYLSRUSA-N 485.631 3.972 0 40 JHAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N1CCN(C(=O)c2ccco2)CC1 13625538 ZDUFOGXOLDWTBE-APWZRJJASA-N 473.455 3.735 0 40 JHAB Cc1ccn([C@@H](C(=O)c2ccc(Cl)cc2Cl)C(=O)N(CCO)Cc2ccccc2)c(=O)c1 13880100 LRWMMHVXSZIQIC-QFIPXVFZSA-N 473.356 3.909 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)nnc1-c1ccccc1 14196536 XOVAYKCOOKASMI-UHFFFAOYSA-N 497.602 3.767 0 40 JHAB O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14277049 LOAOGPNULPEVNZ-UHFFFAOYSA-N 498.992 3.787 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccccc2OCc2noc(C)n2)c1 14781117 AUDVOZFUZPDLIZ-UHFFFAOYSA-N 472.567 3.857 0 40 JHAB COc1cc(Br)c(CC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OC 14939858 CGSYQAOQNWGMTC-UHFFFAOYSA-N 475.261 3.523 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 15125357 QDGBYIZGKKSDEF-UHFFFAOYSA-N 463.490 3.793 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCn2cnc3ccccc32)ccc1C 15137408 CDSMREQPBMZLSK-UHFFFAOYSA-N 478.574 3.974 0 40 JHAB O=C(c1ccc(F)cc1)c1ccc(N2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1 15321401 SYLJVRQTTHKILF-VWLOTQADSA-N 471.532 3.506 0 40 JHAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C(=O)OC)cc2)cc1 15922156 QYNAMBUDSPVWOJ-DEOSSOPVSA-N 494.569 3.626 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)C(C)(C)C)[C@@H]3C2=O)c(OC)c1 16039041 ATOYITPMNRJLAL-AFXVXQJMSA-N 460.530 3.834 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)NCc2cccs2)cc1 16680143 PJEDDIKSYQEUDL-UHFFFAOYSA-N 476.576 3.895 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccc3-n3ccnc3)c2)CC1 20460112 XCNPUTNNBPWBJE-UHFFFAOYSA-N 472.998 3.876 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 20750168 HJQSDIHBONWPBB-UHFFFAOYSA-N 468.934 3.758 0 40 JHAB CCOC(=O)[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccccc1 21751446 WHCFLBRHPORTRC-QFIPXVFZSA-N 467.591 3.515 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4c(C)cccc4C)ccc3C)cc(=O)n21 21797243 PAVQCBDHYJODHE-UHFFFAOYSA-N 475.549 3.823 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCCCC2)cc1Cl 22246759 WHYIGASQVXWFLK-HXUWFJFHSA-N 450.988 3.641 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(OC)c2)cc1C 22268480 UVHZZWFEQGNYHW-QFIPXVFZSA-N 498.601 3.939 0 40 JHAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 22444549 LXBHEZMMQQMYDN-UHFFFAOYSA-N 493.576 3.531 0 40 JHAB Cc1ccc([C@H](NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1 22517316 YRLJSWQWCMVLGJ-RUZDIDTESA-N 464.587 3.676 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)Oc2ccccc21 22520260 DFRAXMWPOJWFID-OAQYLSRUSA-N 470.934 3.737 0 40 JHAB CCc1ccc(-n2ncc(C(=O)N3CCN(CC(=O)Nc4ccc(C)cc4)CC3)c2-n2cccc2)cc1 22570607 NYZPSXSZDBZTIZ-UHFFFAOYSA-N 496.615 3.930 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccc(SC)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697785 KMRFHQDDCALYBL-RUZDIDTESA-N 480.634 3.537 0 40 JHAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 23935515 GGSNJXMOPLDJDG-SANMLTNESA-N 473.485 3.699 0 40 JHAB CCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c(=O)c(=O)n2CC 32672140 VASSANGRAHCBQR-UHFFFAOYSA-N 498.750 3.959 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 33936989 KPNPYHWRSWJQTI-OFNKIYASSA-N 494.621 3.917 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 34895479 DFDORVKZPPDPFX-INIZCTEOSA-N 453.568 3.662 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)C1 39616094 HFYCOCVFTPJRPL-NXMSCROESA-N 479.552 3.696 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 44839069 JRKBRNZRGJTCAE-UHFFFAOYSA-N 494.978 3.869 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1Cl 44839522 AARKOORQNGETQK-UHFFFAOYSA-N 463.921 3.707 0 40 JHAB O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1cccc(Cl)c1 57179472 QAJDAFQQLMYPLB-UHFFFAOYSA-N 453.926 3.633 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)Nc1cc(F)ccc1F 57427935 NZXOFPDLBCSWOI-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 57491460 PXDPYZIFZNBDKG-UHFFFAOYSA-N 453.951 3.916 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)cc2c1 57584859 LNFDDMSHSVVZLO-DEOSSOPVSA-N 458.566 3.925 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cccc(OCc3c(C)noc3C)c2)CC1 58175404 JNMGYNLCAVGRPB-UHFFFAOYSA-N 476.577 3.829 0 40 JHAB COc1ccccc1[C@H](CNC(=O)[C@@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCCCC1 59782645 JPLXCIWZSUYHRD-JSRBNTPPSA-N 481.637 3.704 0 40 JHAB O=C(Cn1c(SC(F)F)nc2ccccc21)NC[C@@H](c1cccc(F)c1)N1CCOCC1 60131261 XLSQTVNESHEVOI-IBGZPJMESA-N 464.513 3.680 0 40 JHAB O=C(NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)c1ccn(-c2cccc(F)c2)n1 60337436 MFTVLMVLJTZWFM-OAQYLSRUSA-N 462.447 3.834 0 40 JHAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)cc1 62577443 JVTAMVSDQMPBTE-UHFFFAOYSA-N 488.560 3.602 0 40 JHAB C[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 62660616 QCLSLJHEPCLCSB-ZDUSSCGKSA-N 493.910 3.831 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O 67208458 WMAJNODBAVLMJH-UHFFFAOYSA-N 467.485 3.527 0 40 JHAB C[C@@]1(c2ccccn2)NC(=O)N(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)C1=O 70016547 MRPSJOPVQXMLKD-QYBDOPJKSA-N 483.484 3.566 0 40 JHAB Cc1cccc(N2C(=O)N[C@H](CCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)C2=O)c1 72271412 JZISBJNSNVAARW-MRXNPFEDSA-N 464.503 3.691 0 40 JHAB COc1ccc(OC)c(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1 100625600 GKFLKWJPGQSOPT-SUXCYGLUSA-N 461.360 3.992 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1 106706450 JWXUQRBMCBUURC-HAHDFKILSA-N 496.585 3.868 0 40 JHAB Cc1cccc(NC(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(=O)[C@@H](C)n4cncn4)cc3)C2)c1 108115073 YPBITAJFALCNEP-MOPGFXCFSA-N 475.553 3.669 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1 139072391 YWSNOBZTGRVLBX-NTZNESFSSA-N 497.905 3.989 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)c(Br)c1 222619997 QIKLIRAEQGCEFY-AWEZNQCLSA-N 451.336 3.693 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)Cc2ccc(OC)c(OC)c2)cc1 222730178 FHSKYIJOZXSITB-HXUWFJFHSA-N 476.573 3.989 0 40 JHAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1S(=O)(=O)NC(C)C 222899435 HEHKSIAFCJSVPY-ZDUSSCGKSA-N 467.385 3.736 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223576884 GQPVHGCGRZRMLG-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2cc(C)ccc21 224642832 MAAFHVPLNYACFJ-FQEVSTJZSA-N 460.596 3.605 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O 224832674 UDPWUZXDMXZPEH-DEOSSOPVSA-N 457.640 3.842 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225081809 MPARDRIDEYTXDX-UXHICEINSA-N 463.578 3.703 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)ccc21 225140415 HOAUMUCIFWZXET-UHFFFAOYSA-N 498.424 3.811 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225175930 UCJGVYWXLXGVNY-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225265493 VVHJACVQNOBPRJ-QFIPXVFZSA-N 491.629 3.542 0 40 JHAB Cc1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1N1CCCC1=O 225279151 HFUXLKBFHDODNR-UHFFFAOYSA-N 465.522 3.585 0 40 JHAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(OC)c(OC)c1 225539799 RIRCRIAJMJHEKK-XLIONFOSSA-N 464.559 3.511 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225870050 MNKPYVICZKITCL-WMLDXEAASA-N 454.976 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccccc2)cc1C 226046002 WMNALEIKLIMTST-UHFFFAOYSA-N 470.566 3.992 0 40 JHAB COc1ccccc1[C@H]1CN(CC(=O)NC(c2ccccc2)c2ccccc2)CCN1C(C)=O 257252819 JWFHGQDJQVTWOK-RUZDIDTESA-N 457.574 3.806 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261066224 OTHRWYVDKGVUFC-LJQANCHMSA-N 491.629 3.541 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408596288 UBGHIBPLQWETML-KRWDZBQOSA-N 499.555 3.510 0 40 JHAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408601491 ACTROJHKDBNRGS-UHFFFAOYSA-N 467.378 3.592 0 40 JHAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCOC)cc2Cl)cc1 408635718 HSKHGBOPXUFVKE-UHFFFAOYSA-N 454.976 3.625 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1 408668441 TURHDWUZSPMBCJ-UHFFFAOYSA-N 486.521 3.561 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 408914237 ORTWXUTZDZXKQT-UHFFFAOYSA-N 466.559 3.654 0 40 JHAB COc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)c1OCc1ccccn1 585262127 HZDKKQVALFADEF-LJQANCHMSA-N 472.545 3.877 0 40 JHAB COc1ccc(CCc2nc3nccc(-c4ccc(OC)c(OC)c4OC)n3n2)cc1OC 604419311 PRFGEWQFKBGSDB-UHFFFAOYSA-N 450.495 3.620 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCc3cnc[nH]3)ccc21 643577127 GLGSXXVKNZKFDO-UHFFFAOYSA-N 481.641 3.680 0 40 JHAB O=C(c1ccccc1)N1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1 644386642 ITMIAFXLVWBXSZ-UHFFFAOYSA-N 461.522 3.733 0 40 JHAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCN3CC(=O)NC3=O)cc2)CC1 2037926496 VETAWCDSXNCLPT-MHZLTWQESA-N 499.583 3.597 0 40 JHAB COc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 824198 AAYODNHPAGNTKH-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB COc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 917868 MKUGLYFETVFBDP-UHFFFAOYSA-N 498.582 3.761 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2CC)cc1 920668 NQTRDWUHGFPYED-PXNSSMCTSA-N 493.699 3.783 0 40 JHAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H](O)c2ccccc2)cc1 2372607 VTSOZJPJJSGFPA-REWPJTCUSA-N 455.466 3.858 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 2630643 JZEUTIGFIACSLV-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)cc1 2691420 GOVWWRRUZJTEDN-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(Cl)c(Cl)c1 3317478 LMAGFGCTJVTRQO-UHFFFAOYSA-N 477.391 3.638 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c1 3418161 VVKIKJJXVGPPPF-QFIPXVFZSA-N 484.549 3.514 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCSc3ccc(Cl)cc3)CC2)cc1C 3557564 YWSBBWZCUVWNMR-UHFFFAOYSA-N 453.029 3.972 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCCOC)cc2c1 6196687 RHTMUZLQFGDYNL-UHFFFAOYSA-N 469.607 3.849 0 40 JHAB Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)Cc2ccccc2)n1 8623067 SEWMGGSUCQLLQN-VXNXHJTFSA-N 462.619 3.749 0 40 JHAB biogenic,in-vitro COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2)c1 8924014 KHOQXNCDXWEBMM-QFIPXVFZSA-N 487.508 3.689 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1Cl 8965033 QJVFVJXLUPHTIR-OXRZLYTFSA-N 459.354 3.715 0 40 JHAB COc1cccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1 8994614 YHIUSMWCMDMLDA-IERDGZPVSA-N 453.539 3.500 0 40 JHAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 9051465 GFXPZXHHMURZSA-FQEVSTJZSA-N 480.586 3.631 0 40 JHAB CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2 9239154 FNDHGFCPKNBPEV-OALUTQOASA-N 459.959 3.909 0 40 JHAB Cc1cc2oc(=O)c(CC(=O)N[C@H]3C=CS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12 9306677 KUGGVRAMOXZRRX-KRWDZBQOSA-N 463.511 3.792 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1)c1ccccn1 9349163 PPEJDLQJMOJFHT-UHFFFAOYSA-N 479.299 3.739 0 40 JHAB COc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccc(C)cc1 9382125 QGZCKTHKTJVTHC-QHCPKHFHSA-N 499.614 3.915 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)c(OC)c1 9405208 COZQWBCOWFDWIN-UHFFFAOYSA-N 497.964 3.636 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c2)cc1 9463425 UJJGPLOHGMWHLZ-FQEVSTJZSA-N 485.587 3.801 0 40 JHAB Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 9684428 QSQXMTFVMMKJCQ-UHFFFAOYSA-N 466.592 3.870 0 40 JHAB Cc1ccccc1CCNC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 9866442 SUPQWDZTSCNRON-UHFFFAOYSA-N 456.395 3.560 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9913384 SWVNYRPVOWYGOJ-UHFFFAOYSA-N 460.559 3.526 0 40 JHAB CC(C)CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 10441325 JLDSKWRLABLWHL-UHFFFAOYSA-N 460.506 3.628 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCCCCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 11696149 KZDCEEMAUHCKJY-LJQANCHMSA-N 482.606 3.791 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3CCc4sccc4C3)n2Cc2ccco2)CC1 11780522 PPMIMHZLXYDCMU-UHFFFAOYSA-N 457.625 3.894 0 40 JHAB O=C1c2cccc(N3CCN(Cc4ccc5ccccc5c4)CC3)c2C(=O)N1C[C@@H]1CCCO1 12184008 MLOKKSJXOHSJOY-QHCPKHFHSA-N 455.558 3.937 0 40 JHAB O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 12375880 AAKCLBZENKANBZ-ZCNNSNEGSA-N 459.468 3.986 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)ccc21 12616517 AQRBNCGSCWDTQZ-INIZCTEOSA-N 469.497 3.981 0 40 JHAB Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 12711037 IMUIKFRUNVBHBH-FQEVSTJZSA-N 497.646 3.949 0 40 JHAB NC(=O)[C@@H]1CC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)=NN1c1ccccc1 12754415 GSDYZIXUQPXMNF-KRWDZBQOSA-N 470.352 3.631 0 40 JHAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12756332 JGKNEGFIYYHNDZ-UHFFFAOYSA-N 499.416 3.824 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 12777342 QFRYCMHPRUBVRW-QFQXNSOFSA-N 490.491 3.572 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3ccc(OCC)cc3)c(OC)c2)CC1 12871824 SABIYDWFDSFWGL-UHFFFAOYSA-N 484.549 3.527 0 40 JHAB C[C@@H]1Oc2ccccc2N(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 12888185 OYORUZIQNNAJCF-LBPRGKRZSA-N 469.847 3.570 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(C)c1 12906957 WEKGRCUOBHANEP-QZTJIDSGSA-N 471.623 3.647 0 40 JHAB Cn1c(SCCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(F)cc1 12935545 LAWZBWXQLGKGJM-UHFFFAOYSA-N 457.575 3.898 0 40 JHAB CCOc1cc2c(cc1CNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)O[C@H](C)C2 13128016 IRZXFTXYKIZVMY-CRAIPNDOSA-N 461.605 3.618 0 40 JHAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O 13131395 OSXRNSRGOMAVCJ-GOSISDBHSA-N 455.467 3.918 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13508086 YIDWDHSIGJWQAK-VWLOTQADSA-N 474.561 3.936 0 40 JHAB O=C(CN1CCC(c2nc(-c3ccncc3)n[nH]2)CC1)NC(c1ccccc1)c1ccccc1 13565349 UNPGWWOREFVJJU-UHFFFAOYSA-N 452.562 3.952 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(Br)cc3)C3=C2C(=O)OC3)cc1OC 13567584 GAFFYZUVGRJYHM-OAHLLOKOSA-N 474.307 3.806 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)C1 13949276 GNAIGWVHCHIPQI-STQMWFEESA-N 493.470 3.978 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)N2CCOCC2)cc1 14253821 KRRNJEZXGFMFMY-OAQYLSRUSA-N 483.590 3.639 0 40 JHAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1Cl 14333586 ZFHFXSKMMNJPBL-OFNKIYASSA-N 455.986 3.899 0 40 JHAB CCn1nnc2cc(C(=O)Oc3ccc(N(C)S(=O)(=O)c4ccc(F)cc4)cc3)ccc21 14690174 BTVWFTGSULHYPR-UHFFFAOYSA-N 454.483 3.635 0 40 JHAB COc1cccc(CC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 14697671 KHLGFRAOANFBBA-UHFFFAOYSA-N 488.588 3.642 0 40 JHAB CC(=O)c1ccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1 15865233 MNBQBSGATSTKOK-UHFFFAOYSA-N 467.934 3.938 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccccc1 15969172 WJHHXTHCLJXEMZ-WYNJNVBPSA-N 496.954 3.989 0 40 JHAB biogenic COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O 19222116 FLAXIUCNRVSZBS-UHFFFAOYSA-N 464.566 3.602 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OCC 20111964 YIGFGWGMJAPGRG-QKKBWIMNSA-N 482.986 3.542 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(C)c(Cl)c2)cc1 20236510 JWJFYXRMENGBLQ-UHFFFAOYSA-N 471.966 3.890 0 40 JHAB O=C(NCc1ccsc1)c1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O 20451218 SZSOJUBMODRWHE-UHFFFAOYSA-N 476.524 3.707 0 40 JHAB COc1ccc(CCNC(=S)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1OC 20569371 JTKPFORHHCHVEC-ROUUACIJSA-N 491.679 3.900 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(F)cc2)CC1 22536497 QTPLLDVKAOJJME-CQSZACIVSA-N 454.951 3.766 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697741 QTRNVDGMRFCMLG-VWLOTQADSA-N 469.532 3.699 0 40 JHAB CC(C)(C)c1cc(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)n(-c2ccccc2)n1 23247716 ICUXVQKCSSZBKB-UHFFFAOYSA-N 492.599 3.504 0 40 JHAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NCCc1ccc(C(F)(F)F)cc1 23492264 GBDYHMIPWGJERZ-SFHVURJKSA-N 454.514 3.924 0 40 JHAB O=C(CSc1nccn1-c1cccc(F)c1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 23983212 DZUIVODPRGZOAQ-UHFFFAOYSA-N 486.550 3.814 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cc1C 26620172 FACOVBNKONRYAS-QFIPXVFZSA-N 475.058 3.890 0 40 JHAB COc1cccc(CN(C(=O)CN2CCC[C@H]2C(=O)N(C)C)C23CC4CC(CC(C4)C2)C3)c1 27566693 ONAPDHQJYDYHDC-LWSGHJBASA-N 453.627 3.545 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(COc3cccc(Cl)c3Cl)o2)cc1 27984818 MBXIAXXQGKGLHZ-UHFFFAOYSA-N 455.319 3.743 0 40 JHAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 32555064 SIVNFDNMQQWXFB-FNZWTVRRSA-N 481.524 3.508 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640119 JEAORLVGCYLSCM-UYAOXDASSA-N 457.621 3.634 0 40 JHAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4)nc23)c1 33262566 WJPILUDTMXFZNN-UHFFFAOYSA-N 457.515 3.843 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C2=O)o1 33681662 WDWVGOTVIUFKRV-VIZOYTHASA-N 496.291 3.529 0 40 JHAB O=C(O)C1(CCc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1 34936187 ZQXKJOUMCDGHKO-UHFFFAOYSA-N 452.370 3.937 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1nc2c(Oc3cccc(C)c3C)nc3ccccc3n2c1=O 35425241 ZMTGQHGAEQCSBQ-UHFFFAOYSA-N 497.511 3.879 0 40 JHAB CC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1)c1ccccc1Cl 36389700 UJELLOURHIUTSN-AOMKIAJQSA-N 478.014 3.967 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccccc1C 38755682 POBQAXIKBBMTFR-RUZDIDTESA-N 464.587 3.844 0 40 JHAB CC(C)[C@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1nc2ccccc2[nH]1 40071948 COJBVYZLOFWXJG-JYFHCDHNSA-N 459.550 3.765 0 40 JHAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1Cl)CC(=O)N2 40390633 CWHKENDGVUZYRD-RYUDHWBXSA-N 464.353 3.910 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@H](c1ccco1)N1CCCCC1 58355741 LNNMCMNLFSNRRC-WOJBJXKFSA-N 459.974 3.890 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3C)n(Cc3ccco3)c(=O)c21 64817503 KMKBMIFFSKNSHQ-UHFFFAOYSA-N 451.552 3.910 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1Cl 67218727 PMLUIXLUKRBXEY-UHFFFAOYSA-N 477.876 3.793 0 40 JHAB Cc1sc2nc(C(F)(F)F)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C 95541107 VFWJKMYWOQKBPB-UHFFFAOYSA-N 456.515 3.838 0 40 JHAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OCC 106758699 ZHXKLAMHJCLBHS-ZROIWOOFSA-N 458.330 3.846 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)CSc3nnc(C)s3)c2)cc1 215687681 WRYDEHHYOYWQHM-UHFFFAOYSA-N 487.559 3.634 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222494209 BZCNWBHXSMLZIP-QHCPKHFHSA-N 463.578 3.703 0 40 JHAB COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 222551437 GUHWJWZTPLDGIC-FQEVSTJZSA-N 468.575 3.574 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(=O)(=O)N(C)C)c1 223323080 CVPZAMRZPYMCMK-UHFFFAOYSA-N 491.664 3.699 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223585264 AAXFBYTVRREHKC-XMMPIXPASA-N 487.666 3.739 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccccc2F)cc1 223591579 FNFJXQCQJLRTGO-UHFFFAOYSA-N 456.539 3.662 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225104948 ZXZMWGLEJFJXAU-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 225943040 MLEYOKRSKIMEJO-SJKOYZFVSA-N 455.349 3.546 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O 256027977 MLBYCWCPZYLYOE-GUYCJALGSA-N 490.603 3.877 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 257222454 DTJLRLRMAKXECQ-UHFFFAOYSA-N 489.538 3.569 0 40 JHAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCN2C(=O)CCCC2=O)n1 257227379 FPAAPDKXGKKQKR-GOSISDBHSA-N 489.498 3.727 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H]2c2ccnc(-c3cccc(Cl)c3)n2)CC1 257299987 RSLCUUBBSKASFB-HXUWFJFHSA-N 456.974 3.736 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(Cl)cc2)cc1OC 260899893 QPURRLQCSFCCBB-OAHLLOKOSA-N 454.976 3.713 0 40 JHAB COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1 408574157 CQAOMZNVBFVMGF-LJQANCHMSA-N 491.519 3.521 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)cc3)C(=O)[C@H]21 408649220 ZPDPVNGWRAJUKL-KMINBXLXSA-N 472.541 3.903 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)cc1 409030008 BMEDSJUWZAQMIX-IMEWXKHHSA-N 482.627 3.955 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnc(C)nc3C)CCO2)C1=O 643555565 BKHCWFRZPWUOCO-MUUNZHRXSA-N 494.636 3.739 0 40 JHAB COCC12CCCCN(C(=O)c3ccc(C)nc3)CCOc3ccccc3C(=O)N(CC1)CC2 643579187 VXQRDKZNKPBTKO-UHFFFAOYSA-N 465.594 3.964 0 40 JHAB CC(C)CCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCC(C)C)ccc1-2 973053 QSNBNEOHVICCGL-UHFFFAOYSA-N 464.653 3.907 0 40 JHAB O=C(Nc1ccccc1F)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 1335874 SLMYJPINIDEPIN-QGZVFWFLSA-N 453.470 3.652 0 40 JHAB O=C(O)c1cccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@@H]2c2ccccn2)c1 1404919 HYXWDKAOURLYDD-QHCPKHFHSA-N 458.905 3.868 0 40 JHAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3360509 DQRMUUWSDRLFLH-UHFFFAOYSA-N 470.469 3.516 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C)C(=O)NC(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 3418251 ACUVMUGVVBDLTK-WCQYABFASA-N 456.593 3.556 0 40 JHAB CCCCN(C(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1)c1c(N)n(CCC)c(=O)[nH]c1=O 3426280 QEEBNVXARPKPES-UHFFFAOYSA-N 490.564 3.730 0 40 JHAB COc1ccccc1CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC 3477569 RKTWXCIKYKCOFT-UHFFFAOYSA-N 461.543 3.811 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3553874 QWPQMKANGLFONU-UHFFFAOYSA-N 478.014 3.912 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCC(C)CC3)cc2c1 6197032 VUUNYFUWLFORES-XMMPIXPASA-N 458.566 3.783 0 40 JHAB CCOc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OC(=O)c1ccc(Br)cc1 8920084 BASDMYFYVQGREX-RHSMWYFYSA-N 452.326 3.855 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@@H](C(=O)n1nnc3ccccc31)N1c3ccccc3C=C[C@@H]21 9015957 RAKVKTHXXJYLDS-KIHHCIJBSA-N 495.926 3.815 0 40 JHAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9088926 RNNNRFZEFLOTLN-MRXNPFEDSA-N 479.968 3.785 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1 9128206 IPBQRFNITUUOOC-UHFFFAOYSA-N 480.439 3.653 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)cc1 9328630 VRSRFQROEMIQGQ-CYBMUJFWSA-N 459.959 3.526 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9583363 BFSJIIWANGMALR-AUSIDOKSSA-N 499.633 3.797 0 40 JHAB CSc1ccc(CN(C)CC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1 9593930 UKTDUPSSKFNFRG-UHFFFAOYSA-N 450.402 3.700 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 9667873 OLIFSLIZHZFYKH-UHFFFAOYSA-N 468.531 3.893 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1CCc1ccccc1 9726793 TVLMKBWGSNHGLN-LJQANCHMSA-N 473.620 3.683 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9788778 GACHSEGGKPXFBM-UHFFFAOYSA-N 454.527 3.941 0 40 JHAB Cc1cccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(F)c(Cl)c2)C(=O)CS3(=O)=O)c1 10273675 LPNGTOQSGIIMJW-DEOSSOPVSA-N 484.936 3.949 0 40 JHAB Cc1nc(COc2ccccc2C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)no1 10563074 HDVGKICATMNZBH-UHFFFAOYSA-N 472.457 3.665 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccc(F)cc43)CC2)cc1 10964092 WQVWJOIYGHPLOZ-FQEVSTJZSA-N 464.584 3.588 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2cc(-c3ccccc3)ncn2)cc1 11903066 OVWBQUCHZXDKEF-UHFFFAOYSA-N 456.593 3.905 0 40 JHAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)c1 12140553 LGYYOWJPOJGTQN-UHFFFAOYSA-N 481.599 4.000 0 40 JHAB CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 12556940 UXTSEDAQBFFLBY-UHFFFAOYSA-N 454.504 3.910 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 12876190 YYEDQSJKBDWOGW-SVBPBHIXSA-N 485.584 3.967 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccccc1OCc1ccc(F)cc1 12911003 QWTJOAKYJWKBGA-NRFANRHFSA-N 485.581 3.850 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c1C 12914485 ZMMRWEFGASIRCL-OAQYLSRUSA-N 461.634 3.660 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1ccccc1Cl 13040375 AFSNSKIJUFANOZ-UHFFFAOYSA-N 451.976 3.964 0 40 JHAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)NN1C(=O)NC2(CCCCC2)C1=O 13109169 OTHAKUYGIWYOEY-UHFFFAOYSA-N 467.576 3.736 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3nnc(CC)s3)CC2=O)cc1 13858100 QJOCAKVUXXTLIX-MRXNPFEDSA-N 463.563 3.907 0 40 JHAB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14161716 AAWWEWHSEYZHQM-QFIPXVFZSA-N 475.332 3.526 0 40 JHAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3ccc(OCC)cc3c2C)c(=O)[nH]c1=O 14669811 KKHKFXUGSOBFAV-UHFFFAOYSA-N 456.543 3.675 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccccc4n3)[C@H](c3ccc(F)cc3)C2)cc1 16048074 VMDLKUMAYHZJLV-NRFANRHFSA-N 489.532 3.707 0 40 JHAB C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)C1 20110456 FJQYSSQYLKVBMA-ROUUACIJSA-N 488.069 3.505 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1C 22268151 ZKVRSNPTTRHVMA-DEOSSOPVSA-N 466.603 3.908 0 40 JHAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)c1 23111522 OEMPKZJDSPVSBT-UHFFFAOYSA-N 474.473 3.837 0 40 JHAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1 23157315 GVDSWHOYJWTSLQ-HXUWFJFHSA-N 453.543 3.864 0 40 JHAB NC(=O)N[C@H](CC(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F)c1ccccc1Cl 23297352 UTJOACJKJMGDLJ-QGZVFWFLSA-N 471.863 3.574 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)Cc2csc(-c3ccccc3Cl)n2)C1=O 23948275 KRDQWLXPWQDOCK-QHCPKHFHSA-N 468.966 3.981 0 40 JHAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 26664330 DZNATDARGWAMQM-JOCHJYFZSA-N 451.567 3.543 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 32579376 IJMOXADEGHMXNK-AWEZNQCLSA-N 476.603 3.602 0 40 JHAB O=C(COCc1nc2ccccc2s1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 32769027 SMHMIDUXFYYKHW-UHFFFAOYSA-N 450.486 3.966 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2CCc3[nH]c4c(C)c(Cl)ccc4c(=O)c3C2)cc1 33278735 CKPZIVOXRBYRPJ-UHFFFAOYSA-N 453.926 3.663 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)CC2)c(C)c1 35266945 QHUXZOZHFDXJKV-KMQSCTNJSA-N 478.655 3.577 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(=O)Nc3c1ccc(Cl)c3C)N1CCC[C@H]21 35843338 HZWRDYGRQQRKPO-WCGJNUNOSA-N 486.355 3.742 0 40 JHAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C12CC3CC(CC(C3)C1)C2 36063349 LNCIRCXUAMEXQD-YFZSMNHSSA-N 464.603 3.571 0 40 JHAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)c(C)c1 36189442 RNFHBDSIBWWNLP-UHFFFAOYSA-N 489.553 3.962 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357815 BHFSSQREDAAIED-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)c(C)c1 56896451 MKUFMBMFLAAPIC-VWLOTQADSA-N 482.625 3.988 0 40 JHAB COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)c1 57292105 UGQBHISCUMOUCN-NRFANRHFSA-N 472.589 3.947 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57615902 ODNOELIDWNOBDU-DEOSSOPVSA-N 472.593 3.767 0 40 JHAB C[C@H]1Oc2ccccc2N(CC(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)C1=O 58218550 BUBRODQZYNHDOZ-NVXWUHKLSA-N 466.925 3.910 0 40 JHAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1c1cc(OC)c(OC)c(OC)c1 59227932 IYRQVNRCJHENAX-IBGZPJMESA-N 456.886 3.557 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2N2CCSCC2)C1 65567208 UIVCQFIMHIVRBR-INIZCTEOSA-N 499.058 3.537 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1 67323207 AVPANMQOVUSSND-UHFFFAOYSA-N 475.427 3.673 0 40 JHAB CC(C)[C@@H](Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)C(=O)N(C)C1CCCCC1 78265933 LUMIYPOWOMAJHD-LJQANCHMSA-N 453.630 3.986 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N2c3c(cccc31)[C@@H](C)CC2(C)C 95474116 ZODYCVNOWUEIQC-VDBVYFBLSA-N 468.521 3.757 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 100749432 YTYVWKQNBOUIQA-SXXOHBKGSA-N 455.510 3.901 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]43)[C@@H]2C(=O)N1c1ccccc1 169678345 ROBUBRPOHAZESY-YQXKYMSPSA-N 476.579 3.820 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1NC(=O)CSc1nc(C)cc(C)n1 215694585 WTAVHAKLYJQTCE-UHFFFAOYSA-N 465.531 3.873 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 223710999 OIHCNVHHBDRLGE-UHFFFAOYSA-N 450.626 3.642 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223737499 HSBVXTDBZBMTGO-YADHBBJMSA-N 465.531 3.966 0 40 JHAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccccc1F 224194609 UTWXMKWWFGFWQZ-UHFFFAOYSA-N 485.581 3.585 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1 224217954 ACVALEKBMBYXMG-UHFFFAOYSA-N 486.634 3.738 0 40 JHAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)c1ccc(OC)c(C)c1 224601246 SASVGCIOLXPFBZ-QFIPXVFZSA-N 462.587 3.952 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 225112367 PCAURPOZSJECLC-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOc2ccccc21 226002615 OGOYJTXSFWLYMN-UHFFFAOYSA-N 456.951 3.957 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 226404460 FCIJWTDTDAOLCX-AESNMZRYSA-N 458.514 3.868 0 40 JHAB O=C(CN1CC[C@@]2(CCCN2Cc2ccccc2)[C@@H](O)C1)Nc1nc2ccc(Cl)cc2s1 257326366 WWYVJZKBPFOXRK-URXFXBBRSA-N 471.026 3.990 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)c1 408550451 CFLZDFXOIKYMMY-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)c(OC)c1 408556688 JCALUPMDDISAPQ-UHFFFAOYSA-N 460.483 3.905 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)C2)cc1 408559345 WOPNKLZSEBJRRF-IBGZPJMESA-N 474.579 3.610 0 40 JHAB COc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408637278 ZJPCGTABZKTFQK-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 408702442 GGBHQLCJPWQMJD-UHFFFAOYSA-N 473.595 3.508 0 40 JHAB CCOc1ccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1 643581530 LFICNTPCPTVWIP-VWLOTQADSA-N 487.685 3.905 0 40 JHAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(c6ncnc7c6cnn7C)CC5)(C4)C2)C3)cc1 643629205 SVAWGVBQLYQDEA-VHDHYXBKSA-N 470.621 3.859 0 40 JHAB CC(=O)N1CCC(N2CCC(N3C(=O)NCCc4ccccc4[C@@H]3c3ccccc3)CC2)CC1 1615530312 UTAYMJUSZCFSJL-MHZLTWQESA-N 460.622 3.819 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3I)sc2c1 841201 NCSPZDFSMACVOW-UHFFFAOYSA-N 458.302 3.557 0 40 JHAB COc1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nc3C2)c(OC)c1 2101652 YTPIXIRGKBBYPC-CQSZACIVSA-N 493.516 3.685 0 40 JHAB biogenic CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(CC)cc3)ccc2F)C1 3022210 WZJFZHAIBOVUPV-GOSISDBHSA-N 462.543 3.604 0 40 JHAB Cc1nc2cc(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)ccc2s1 3241613 DEJLHVHUNJEWOV-UHFFFAOYSA-N 466.968 3.636 0 40 JHAB Cc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1NC(=O)c1ccco1 3285343 HUWLGGNRVGLALU-UHFFFAOYSA-N 482.290 3.968 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 3440437 BWTLWVVPAHFGCY-IBGZPJMESA-N 483.524 3.899 0 40 JHAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1 3488103 FMMKCMZNZBEWAU-OAHLLOKOSA-N 450.447 3.796 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(F)cc1 4109761 PXUSSJZKXCGJGP-UHFFFAOYSA-N 468.579 3.976 0 40 JHAB C[C@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 8706758 RIRUXFMKJNRZJE-FQEVSTJZSA-N 459.546 3.859 0 40 JHAB CCCCn1c(CN(CC)Cc2ccc(OCC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21 8725580 JGKPHJJKGDKJHZ-UHFFFAOYSA-N 474.627 3.913 0 40 JHAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc(=O)c2c1 8845875 GPJBHJKYFQYPHI-UHFFFAOYSA-N 478.530 3.815 0 40 JHAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)[nH]c(=O)c12 8941272 LAJGJKRUPDHHHS-LBPRGKRZSA-N 456.593 3.959 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCc4ccccc43)ccc2Cl)C1 8981801 SAYZQTVSHREYBK-IRXDYDNUSA-N 491.009 3.895 0 40 JHAB CC[C@@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9095881 BPJJSQDCJFXNQQ-HXUWFJFHSA-N 465.579 3.766 0 40 JHAB CC(=O)Oc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 9198164 ASJWYPXJPUUNTG-AWEZNQCLSA-N 456.911 3.890 0 40 JHAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9203491 WQLPHVYBZSBQQM-UHFFFAOYSA-N 476.558 3.608 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1c[nH]c(C(=O)N2CCCC2)c1 9216707 KGPWPQQWAMKHGY-UHFFFAOYSA-N 450.495 3.711 0 40 JHAB COc1cc(C(=O)N(Cc2cccnc2)Cc2cc3ccccc3[nH]c2=O)cc(OC)c1OC 9232606 BINJJHIWGVGYKF-UHFFFAOYSA-N 459.502 3.792 0 40 JHAB Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@@H](c1cc(F)cc(F)c1)C2 9287194 JTSUNMUWKZWOHS-INIZCTEOSA-N 452.461 3.531 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 9314981 DNUCHDYZJUPZRW-UHFFFAOYSA-N 469.607 3.697 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1 9337638 XRZHWJLNUFGYSL-GOSISDBHSA-N 456.593 3.891 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4c3OC(C)(C)C4)cc2)n1 9377871 RBXIRAXVILTQER-UHFFFAOYSA-N 482.562 3.625 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]42)cc1C 9404777 KVPRHHKWUGQZGN-SATBIADZSA-N 454.526 3.647 0 40 JHAB CCn1c(COC(=O)CCCc2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9467936 YIKWUEAPEPIYDB-UHFFFAOYSA-N 486.619 3.982 0 40 JHAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 9596268 SGNUHVVLWFRGIU-KRWDZBQOSA-N 494.596 3.858 0 40 JHAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1 9668642 UNVXWFNYDOAQSB-UHFFFAOYSA-N 495.601 3.532 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)CSc3ccncc3)c2)c(=O)n(-c2ccccc2)n1C 9745370 ZQIQFIVQUXAYTP-UHFFFAOYSA-N 473.558 3.863 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccc(F)cc2)cc1 9789849 QFEPUBRXCVYOCY-UHFFFAOYSA-N 480.561 3.804 0 40 JHAB O=C(CNc1ccccc1C(=O)Nc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9847281 VPIJAMMBHMIOJB-UHFFFAOYSA-N 478.574 3.774 0 40 JHAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCO4)c(OC)c1 9855295 RVINARGFWZHJLY-UHFFFAOYSA-N 486.480 3.617 0 40 JHAB CCN(CC)CCNC(=O)CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 9907297 CSMPDFPCXJFZHA-UHFFFAOYSA-N 464.654 3.549 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OC(C)C)cc2)c1 9933676 MDGVJAMNTXVPQV-UHFFFAOYSA-N 453.539 3.571 0 40 JHAB COc1ccc2cc(CNC(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2c1 10495447 AKCNMVRGHOSIHY-UHFFFAOYSA-N 471.554 3.594 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1 11916054 POBBSTQGXDIVNZ-UHFFFAOYSA-N 483.546 3.930 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(F)cc1F 12540512 XXDFCUFXUGVYOZ-OAQYLSRUSA-N 476.501 3.635 0 40 JHAB CCn1c(/C(Cl)=C/c2ccc(OC)c(OC)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12551885 GREAFTGKMAOVJZ-AQTBWJFISA-N 491.997 3.831 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NCc3nc4ccsc4c(=O)[nH]3)ccc2C)cc1 12557290 HOPOUMJXSXXYEI-UHFFFAOYSA-N 456.549 3.715 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 12599506 BYUZVBFIWMPQOI-JOCHJYFZSA-N 494.617 3.535 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)cc1 12627224 NBCRCIAFFJPWLJ-NRFANRHFSA-N 472.998 3.768 0 40 JHAB C[C@@H](Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)C(=O)NC12CC3CC(CC(C3)C1)C2 12737261 OOLVSESBJWRUHQ-ZHHULCEESA-N 463.625 3.644 0 40 JHAB COc1ccccc1-c1noc(COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1 12762754 DQWJGARZVAJQFQ-UHFFFAOYSA-N 471.535 3.667 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1 12795930 ACQRZBJAJYLALN-UHFFFAOYSA-N 499.040 3.594 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12797727 COWNJLKDMPCDMO-RXFWQSSRSA-N 471.557 3.665 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccccc1S(C)(=O)=O)CC2 12987161 OPPXTLZQMNPMQW-DEOSSOPVSA-N 486.615 3.755 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)s2)cs1 13117314 UZLDRDFLAKQTTD-WHEQGISXSA-N 460.625 3.933 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500399 WQGBETFMBDQVFW-URXFXBBRSA-N 476.581 3.843 0 40 JHAB COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1 13509584 NLJOWYLVBNQITP-UHFFFAOYSA-N 472.611 3.657 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCN(c2ccccc2F)CC1 14070102 HAEXVWMMKAAQIA-HXUWFJFHSA-N 499.587 3.843 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 14093195 JQXZOMZICFDPGW-UHFFFAOYSA-N 499.618 3.657 0 40 JHAB O=C(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCc1ccc(-c2ccc(O)cc2)cc1 14250338 APXFJLKMQPWNGX-UHFFFAOYSA-N 486.355 3.528 0 40 JHAB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(I)cc1 14269155 FUEXUVWWEONJSI-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 14861886 NOUAFPXPUYBXSO-KRWDZBQOSA-N 454.486 3.993 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 16806617 YITDNORCJRJUIA-SOKVYYICSA-N 458.514 3.655 0 40 JHAB biogenic O=C(CCn1c(=O)oc2ccccc21)OCc1nnc(-c2ccc(Br)s2)o1 19355581 IVFDBVDCRYXEKI-UHFFFAOYSA-N 450.270 3.602 0 40 JHAB CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1 20101390 HCVLXVPYHUZBNV-AWEZNQCLSA-N 473.190 3.821 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235781 JPIVWGWOVZAPED-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2)cc2c1OCCO2 22183210 BAXIWHBMMFHCEA-ZHAHRWAOSA-N 462.296 3.813 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1 22706961 BODQGOINRBYYSI-VOMPUTFMSA-N 470.641 3.970 0 40 JHAB COc1ccc(COC[C@H](O)CN2CCN(Cc3csc4ccccc34)CC2)cc1OC 22912350 JDVYCUAGGKDMPJ-OAQYLSRUSA-N 456.608 3.614 0 40 JHAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1c2ccccc2NC(=O)C1(C)C 23053551 GKKGMGMENHJFDF-QGZVFWFLSA-N 491.617 3.707 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2)c1 23156340 JBCMPMYPVBBDLC-RUZDIDTESA-N 497.592 3.738 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2)CC1 26110441 XQCRISQZCVGKNM-GOSISDBHSA-N 496.460 3.884 0 40 JHAB CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCC3)cc1 27663128 HRYQUGRPAZCQNO-INIZCTEOSA-N 460.621 3.704 0 40 JHAB O=C1C[C@H](C(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)C2(CCCCC2)O1 27739672 NLHYOBPZXAQXGB-HSZRJFAPSA-N 461.562 3.854 0 40 JHAB COc1cc(Cl)c(NCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1OC 29936783 IPWZKYRODDLIFY-UHFFFAOYSA-N 482.002 3.891 0 40 JHAB Nc1c(-c2nnc(SCC(=O)NC[C@H]3CCCO3)n2C2CCCC2)sc2ncccc12 30822978 AMPUYVDLACABEE-CQSZACIVSA-N 458.613 3.639 0 40 JHAB COc1cc(NC(=O)CCCNC(=O)NC2CCCCC2)ccc1NC(=O)c1cccnc1 31444927 KFOCMNAISWRARI-UHFFFAOYSA-N 453.543 3.693 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 33937010 ZHRRVVJEFKEKGQ-ISKFKSNPSA-N 480.613 3.988 0 40 JHAB CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3OC)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 35945819 WFLIOYOIEULQGJ-RCOXAODPSA-N 498.535 3.810 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1)c1ccccc1 36384371 BSPAXLYVDMQAIL-QGZVFWFLSA-N 452.532 3.996 0 40 JHAB Cc1nn(-c2ccc(NC(=O)c3ccn(Cn4nnc(-c5ccccc5)n4)n3)cc2)c(C)c1Cl 36612135 BHMZAPQXKCFBHW-UHFFFAOYSA-N 473.928 3.751 0 40 JHAB COc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)c1 40399418 NGUSMCBKWAIMGO-HNNXBMFYSA-N 453.886 3.548 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2 40400136 BVEVICFKPVRPMC-CYBMUJFWSA-N 453.886 3.548 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 44802698 RVQIPGMUZXYMJQ-UHFFFAOYSA-N 498.601 3.575 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c1 57316327 IYAYGARBKDRWOH-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc3ccccc3c2)c1 59294191 HEVHBXSDPYCKJD-UHFFFAOYSA-N 462.575 3.505 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cccc(-n3cc(Br)cn3)c2)CC1 62640170 XWINWWMHXMUPHS-UHFFFAOYSA-N 496.409 3.648 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1Cl 64985362 FQEVTJYATTYTEG-OAQYLSRUSA-N 458.923 3.944 0 40 JHAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)NCc1ccccc1Br 67208602 FKDUEFAJEFQKIB-UHFFFAOYSA-N 488.345 3.790 0 40 JHAB CCCCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67245969 HOCLNZMNABDIIE-UHFFFAOYSA-N 456.033 3.832 0 40 JHAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)nc12 102933971 OJCVPOQBIRWSET-YHDSQAASSA-N 457.555 3.945 0 40 JHAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 106765643 MSBQZGKEOCKOOT-YBEGLDIGSA-N 453.358 3.895 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(OC)cc3)CC2)cc1Cl 222599688 IGWXHZYPSPHXRG-UHFFFAOYSA-N 481.014 3.807 0 40 JHAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223195071 JLVCTLICXOQGDS-BJKOFHAPSA-N 465.598 3.706 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1 223280390 CBBQVXSEVLLPNH-MHZLTWQESA-N 474.601 3.767 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223287324 HCVGNUOKEPTTCV-VXKWHMMOSA-N 450.564 3.882 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCCc1cccc2ccccc12)c1ccc2c(c1)OCCO2 223697435 UXXQQCQQSSGCJQ-UHFFFAOYSA-N 482.602 3.906 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223756133 KGLTWIWSSSCDEW-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224211663 MRMYALMQWFJCLS-DEOSSOPVSA-N 485.650 3.627 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)O2 224492368 RZTNAENYBQMURD-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccc(CN2CCCC2)c1 224606619 MSDSMKAJHNWMQK-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)c(F)c1 224847411 PBRJKNKXBIXZKE-UHFFFAOYSA-N 479.593 3.813 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225028233 ZJNAZGXDMJBJDY-IFMALSPDSA-N 487.666 3.710 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c2ccccc2O1 225863460 LYKGUNOVARZHIZ-LJQANCHMSA-N 460.596 3.968 0 40 JHAB CCc1cc(Br)cc(CC)c1NC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1OC 226057353 RTJHLBUDFCGNOR-UHFFFAOYSA-N 487.391 3.981 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)no1 226085390 VIWJSHHTMLGTMV-UHFFFAOYSA-N 498.605 3.976 0 40 JHAB Cc1nccn1[C@@H]1CCC[C@@H](N(C)C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)[C@H]1O 257299335 RPPKKKILZNBUHO-SFHLNBCPSA-N 463.504 3.953 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccccc1 408623733 POVWXJFQMNSEDV-UHFFFAOYSA-N 450.560 3.832 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)cc4C)c3)C(=O)[C@@H]21 408654311 BGFTWTVKNLJFTF-GONLTWLXSA-N 458.514 3.801 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 408655201 LLONWMDMJURMRS-INIZCTEOSA-N 459.340 3.909 0 40 JHAB CN(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccn3)C2)CC1 643588806 LSOYVIAKELXMRB-UHFFFAOYSA-N 464.654 3.859 0 40 JHAB COc1ccc(C(=O)N2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)cc1OC 779550 JUXUFEYSJRCRAJ-UHFFFAOYSA-N 460.530 3.734 0 40 JHAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC(c3nc(-c4ccc(F)cc4)no3)CC1)C(=O)C2 1359301 UCOHSNXSBGLNLD-SBUREZEXSA-N 461.559 3.780 0 40 JHAB O=C(c1cnccn1)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378106 UEXULDUHQIRXAC-UHFFFAOYSA-N 462.893 3.585 0 40 JHAB O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 2229244 AFAMMQVMYCWOBJ-CBKSTNSXSA-N 457.914 3.618 0 40 JHAB CCN(CC)C(=O)CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12 2964353 DJYOLHNWBSQVHU-NRFANRHFSA-N 459.575 3.971 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccccc1 2976072 REQBTKHJMXLHGB-UHFFFAOYSA-N 466.607 3.772 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 3214786 UAWCWMWIBOQKIP-UHFFFAOYSA-N 455.511 3.715 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1OC 3412740 CHQRMDKVBPSQLK-UHFFFAOYSA-N 475.574 3.814 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2C[C@@H]2CCCO2)sc2c1CCC2 4411621 LOMXPEYOWUIILP-HNNXBMFYSA-N 483.619 3.504 0 40 JHAB COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@H](c2cc(OC)c(OC)c(OC)c2)C1 5809508 ZDEGVSSGWFFBAQ-INIZCTEOSA-N 460.479 3.784 0 40 JHAB Cc1ccc(SCCNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 8724017 NCKXGFFURYZMPW-UHFFFAOYSA-N 459.571 3.699 0 40 JHAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccc(Br)s2)o1 8735584 XOPNBQWPRKJHBU-LJQANCHMSA-N 459.325 3.844 0 40 JHAB CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CC[C@@H](Cc4ccccc4)C[C@H]32)C1=O 8773666 MLQLXPNFKVMASV-UWJYYQICSA-N 451.954 3.761 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1)OCC3 9053759 LCEUATZIXMUAPO-NRFANRHFSA-N 472.328 3.838 0 40 JHAB CCc1nnc(NS(=O)(=O)c2ccc(-n3c(S)nnc3-c3ccc4ccccc4n3)cc2)s1 9111050 NURGHLIONBLCNB-UHFFFAOYSA-N 495.615 3.986 0 40 JHAB COc1cc(C(=O)Oc2cc3c4c(c2)C2(OCCO2)C(=O)N4C(C)(C)C[C@@H]3C)cc(OC)c1OC 9129426 YHBXSTVBJUGUQM-AWEZNQCLSA-N 483.517 3.764 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9222188 UPWJVIZKXBDZOK-IBGZPJMESA-N 491.038 3.715 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3cccs3)cc2)cc1 9223879 XYOGREXKUQAOPY-UHFFFAOYSA-N 460.577 3.667 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238827 LGAJRNWBNVQALQ-OTWHNJEPSA-N 455.971 3.653 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 9263235 YURLHYWCVFOMJQ-ZDUSSCGKSA-N 487.969 3.902 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)n2CC)NC(=O)N[C@H]1c1cccs1 9284635 SOYJMABUMOXXGV-SFHVURJKSA-N 469.592 3.990 0 40 JHAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303564 HQGPUJBNLKWBQH-ZDUSSCGKSA-N 462.576 3.811 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 9372953 HEUJTZINJXTQEG-BUHFOSPRSA-N 487.556 3.897 0 40 JHAB C[C@H](c1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)n1-c1ccc(F)cc1)N(C)C 9377647 XGBQDVZHWULJHI-CQSZACIVSA-N 465.562 3.832 0 40 JHAB O=C(COc1ccccc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9478003 IVDPWSLYXCJYJL-UHFFFAOYSA-N 454.504 3.666 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F 9540157 WNPNEQUKHLNMBB-UHFFFAOYSA-N 478.514 3.689 0 40 JHAB O=C(NCc1ccccc1Cl)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 9591598 FUPSDWJVWUHZJA-IRXDYDNUSA-N 470.403 3.604 0 40 JHAB 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CCN(CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2)S(=O)(=O)c1ccccc1 226053805 DUMRWQMWNGAGKF-UHFFFAOYSA-N 493.585 3.547 0 40 JHAB CC(=O)Nc1cc(NC(=O)CN2CCN(C(C)=O)[C@H](c3ccc(C(F)(F)F)cc3)C2)ccc1C 257208509 BMLQQXMVDGEVEO-QFIPXVFZSA-N 476.499 3.816 0 40 JHAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)ccc1Cl 257215918 CSFMOZMTWMRYJF-UHFFFAOYSA-N 472.941 3.652 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)c3cccc(-c4cnn(C)c4)n3)C2)cc1 257225388 FFYZVXIUGCAWOC-SFHVURJKSA-N 469.549 3.550 0 40 JHAB NC(=O)C[C@H]1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC[C@@H]1Oc1ccc(Cl)cc1 257261997 LJPMXILMWPCIJD-UGSOOPFHSA-N 492.903 3.572 0 40 JHAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 257282844 OVNVZHWOTYMMNC-DHLKQENFSA-N 473.633 3.945 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCc1cccnc1 408589950 IJEPYKVNDQBREV-UHFFFAOYSA-N 471.966 3.572 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408643270 QYPABOOGOFLLAQ-MNUQHFOJSA-N 472.541 3.909 0 40 JHAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408650993 CPJRQDZMFJWBRN-CQSZACIVSA-N 479.316 3.705 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408655595 HSISKWUFGLDMKW-RFGCRWLXSA-N 494.547 3.757 0 40 JHAB Cc1cccc(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 408663015 NGZNVHSZEFWUCU-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408666656 RLJKDMNHPPVRBX-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1 408668472 UVTXQBBNELHOIR-NPFVIJTESA-N 464.518 3.806 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c1O[C@@H](C)C(=O)O 409233136 QUDUCFPONAJQAX-GZQZNAIASA-N 484.530 3.839 0 40 JHAB Oc1c(I)cc(I)cc1-c1nc(O)c2ccccc2n1 409272665 RJLMOQJWOVFVPH-UHFFFAOYSA-N 490.038 3.917 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 409344939 JRQPLOFHHPUJCW-INIZCTEOSA-N 481.578 3.615 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1[C@H]1CC(=O)N=C2N=CNN21 409378022 LSKWUDPGGPRHLR-MRXNPFEDSA-N 490.745 3.604 0 40 JHAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCC[C@H]1c1ccccc1Cl 616047063 GCEBLTAMLBUUFT-QFIPXVFZSA-N 478.014 3.549 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCCN2CCCCC2)OCCCCCN1 643573548 QPXYUZIJJNSKJJ-UHFFFAOYSA-N 492.664 3.583 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H]1c1ccnc2nccn12 2037597090 AHZLFMIFLJCPHW-RBUKOAKNSA-N 453.518 3.668 0 40 JHAB Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2118846 DDVBTUDDYVURFL-VFNWGFHPSA-N 474.513 3.651 0 40 JHAB biogenic CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(OC)cc2)cc1 2656698 XNBSBSSDAPPHDD-UHFFFAOYSA-N 484.530 3.690 0 40 JHAB CC[C@H](C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N1CCc2ccccc21 2660347 UWNVZTCZCCIUOC-BTYIYWSLSA-N 498.523 3.531 0 40 JHAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1 2688349 OYVCRFYKWMPUGX-UHFFFAOYSA-N 474.444 3.748 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 3234300 DMGKQEJGGDYROA-HSZRJFAPSA-N 482.533 3.757 0 40 JHAB Cc1nc(NC(=O)COC(=O)[C@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c(Cl)cc1Cl 3391450 BABPKQCVXLGTSY-IIBYNOLFSA-N 498.363 3.908 0 40 JHAB O=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 6147883 XSZVJNIRTFTTED-VNSJUHMKSA-N 452.510 3.687 0 40 JHAB Cc1c(C)n(CCN(C)C)c2ncn3nc([C@@H](CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9184287 OUWLBKQQUCEKTE-HXUWFJFHSA-N 473.581 3.641 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)n1C 9262116 FKOMBULXKWYPHW-UHFFFAOYSA-N 453.568 3.661 0 40 JHAB CCN(C(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 9454063 XJLMHBBCBQKDGZ-ROUUACIJSA-N 485.558 3.697 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@H]1CCOc2ccccc21 9461286 OWJUAQYSIOSZIN-OAQYLSRUSA-N 464.543 3.700 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)C1=O 9467291 RTCFGPYJPPBPGO-MHZLTWQESA-N 483.528 3.501 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C(F)(F)F)c3)o2)c1 9518603 FFQKVOKGHMDVJZ-UHFFFAOYSA-N 493.467 3.708 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(C(=O)Nc2ccccc2)cc1 9608187 HOLCAKSPRHPANL-UHFFFAOYSA-N 458.562 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1 9637584 CRIDMMGUPLZBEX-CTNGQTDRSA-N 499.633 3.808 0 40 JHAB CCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(OC)ccc(OC)c2s1 9707986 KOGOXOMBGHCPFP-UHFFFAOYSA-N 491.635 3.706 0 40 JHAB CCc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9749315 NURGUYIBKJYZHA-QFIPXVFZSA-N 471.623 3.554 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(OC)c(Cl)c3)cs2)cc1 9828674 OOYIOMGRBFEEKL-UHFFFAOYSA-N 467.956 3.796 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCCO4)ccc2Cl)C[C@H](C)O1 10021210 NYHAEPYNGVVTMO-GJZGRUSLSA-N 480.970 3.552 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)cc1 10314183 UCKCUKKUEZZMEJ-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1Cl 10738508 DXNOACBSJPVMPR-GOSISDBHSA-N 489.981 3.855 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@@H]3CN(C(C)=O)c4ccccc4O3)cc2)cc1 11061581 RDRBBCGAUCNWLF-DEOSSOPVSA-N 460.486 3.805 0 40 JHAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)cc1 12437626 GDNRKNPIMVMPGJ-LCUIJRPUSA-N 463.515 3.796 0 40 JHAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 12508037 HDAIFVDRTGXBSC-UHFFFAOYSA-N 494.617 3.811 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N(C)C 12526323 CLGUOWLOHYPJQO-QHCPKHFHSA-N 467.591 3.837 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12766938 QLBIFXVPFKDBHC-HSZRJFAPSA-N 451.615 3.524 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)n1 12974513 MZIYPEWIUFWOHB-UHFFFAOYSA-N 468.988 3.555 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1CCc1ccccc1 13121291 TVLMKBWGSNHGLN-IBGZPJMESA-N 473.620 3.683 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13150792 GISGCTSFYBXYHO-RUZDIDTESA-N 493.560 3.830 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 13395398 BPYZIYVNRNZOGH-GOIZPCHYSA-N 488.971 3.940 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Br)c2)C1 13580661 AWKNZOMSPURRKK-CYBMUJFWSA-N 471.348 3.636 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2CC)cc1 14091742 GOXQXZKQBHOOJK-UHFFFAOYSA-N 454.552 3.805 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCCC1 14167077 CSYDAYHGXQAMFI-FCHUYYIVSA-N 473.639 3.703 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccccc1OCc1noc(C)n1 14777263 JTPHIJOAHVPVDZ-UHFFFAOYSA-N 488.566 3.639 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 15083567 QZFIBKKZCAZBJY-IRXDYDNUSA-N 450.988 3.800 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 18244724 FCLHLNVCCVWCCO-ROEJJBDBSA-N 476.529 3.579 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)c1 20021041 LUNTXVZIKSKZRD-UHFFFAOYSA-N 466.437 3.931 0 40 JHAB COc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20024031 LFYIMXYULSZWMD-IBGZPJMESA-N 452.576 3.984 0 40 JHAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20107858 KFSJYQUZNXPJOA-UHFFFAOYSA-N 475.419 3.886 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)N[C@H](C)c1ccc(SC)cc1)S(C)(=O)=O 22252409 FQTNUIXRYJFZRR-CQSZACIVSA-N 452.598 3.703 0 40 JHAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1OC 22520827 GJPKWJGRCPSWDC-UHFFFAOYSA-N 466.987 3.708 0 40 JHAB NC(=O)CCn1c(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)nnc1-c1ccco1 22524002 NEYUWCCOHGLBJP-HXUWFJFHSA-N 485.566 3.612 0 40 JHAB COc1cc(CN(C(=O)COc2ccc(Cl)cc2)C2CCCCC2)ccc1OCC(N)=O 22568556 VYAIRBIGMKETNY-UHFFFAOYSA-N 460.958 3.953 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc(Br)s4)CC3)n2)cc1 22793352 YBRHQGZUUZUPMV-UHFFFAOYSA-N 474.432 3.648 0 40 JHAB O=C(CN1CCN([C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)CC1)NC1CC1 22928323 ZVZXHTBDEWJTHH-QFIPXVFZSA-N 494.945 3.935 0 40 JHAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 23983522 VDGREPHQTBOQGG-AREMUKBSSA-N 467.573 3.797 0 40 JHAB Cc1[nH]c2c(C(=O)N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cccc2c1C 24751649 OUVAACHMEXRDNM-UHFFFAOYSA-N 481.496 3.830 0 40 JHAB CCCS(=O)(=O)Nc1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)c1 24836590 YDFKCHVTRGMATN-QHCPKHFHSA-N 459.612 3.804 0 40 JHAB COC(=O)c1cccc2c1CCCN2C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 25191520 RKIJWFZZSQQIDW-UHFFFAOYSA-N 484.508 3.871 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 31508027 BKLXWCAIYUMQQI-UHFFFAOYSA-N 455.514 3.596 0 40 JHAB Cc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc(C)c(C)c3c2=O)cc1Cl 32747285 WSMDRVTUIPFSFI-UHFFFAOYSA-N 460.987 3.508 0 40 JHAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1 32752730 HGYCDBZCVWZQNM-UHFFFAOYSA-N 488.573 3.586 0 40 JHAB COc1nc2ccccc2nc1N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 33088288 AIKHPFWUEPCCDT-UHFFFAOYSA-N 465.985 3.857 0 40 JHAB O=C(Cn1c2ccccc2c2ncn(Cc3nc(-c4ccccc4)no3)c(=O)c21)NCc1ccccc1 33280885 LUJJLDHLHQOSMA-UHFFFAOYSA-N 490.523 3.766 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccccc2)cc1Cl 34859170 UJSZPLJELRFSDW-UHFFFAOYSA-N 487.021 3.941 0 40 JHAB Cc1ccccc1-c1nnc(NC(=O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1 41076921 OAZHGEIAVAPNAO-UHFFFAOYSA-N 455.971 3.563 0 40 JHAB COc1ccc2c(C)cc(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)nc2c1 48353665 BCYRLWRQOWIJJA-UHFFFAOYSA-N 482.425 3.887 0 40 JHAB CCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc3nsnc3c2)CC1 57313737 CCGUZOZNXSMFKB-UHFFFAOYSA-N 461.016 3.613 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccc(F)c(F)c1 57472998 NNPSZWJEVAGTFE-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)c(OC)c1 57487140 GWSYWVCZLPCFIS-UHFFFAOYSA-N 464.478 3.878 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)NCc1ccc(F)cc1Cl 67673768 UKOOIPPXVWAKSZ-UHFFFAOYSA-N 479.867 3.601 0 40 JHAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@H](C)c1sc(C)nc1C 69976846 WZPTXXRBOIQDKY-YHTWNSKWSA-N 453.655 3.649 0 40 JHAB COCC(=O)N1CCC(O)(Cn2nc(-c3cccnc3)c3cc(Nc4ccc(F)cc4)ccc32)CC1 72397246 BRTIPLOOSNXDDV-UHFFFAOYSA-N 489.551 3.981 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)Cc2ccccc2)cc1N(C)S(=O)(=O)c1ccccc1 95117048 IKXIRICRVDURJT-UHFFFAOYSA-N 458.605 3.949 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102729162 XIPJFVLQFHAEMC-AOHZBQACSA-N 488.496 3.762 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)c2)C1 108983376 CJLBLXBSUKYUOF-PMAPCBKXSA-N 484.597 3.745 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(OC)c2)C1 138649849 IOPXGNNGUXJPEQ-HNNXBMFYSA-N 475.339 3.555 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(F)cc2)cc1 223593268 ZQFRMPNKCWUUER-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223709371 FZJXOVGYUWOBNV-FCHUYYIVSA-N 465.531 3.664 0 40 JHAB CSc1cccc(N(CCCC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)c1 224804286 UXNMPINNNIZDPU-UHFFFAOYSA-N 450.626 3.767 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1 225049639 NBBOCMBLPBSSOS-HNNXBMFYSA-N 460.581 3.705 0 40 JHAB COc1ccc(NC(=O)N2CCC(O)(c3csc(CN(C)Cc4cccnc4)n3)CC2)cc1 225426262 CMUIINXGRMDZQV-UHFFFAOYSA-N 467.595 3.694 0 40 JHAB biogenic,in-vitro Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225539196 ZQHVPGJTQYOMDM-UTKZUKDTSA-N 460.571 3.953 0 40 JHAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1C 225683337 FLVUELVKWBAWMN-DNQXCXABSA-N 463.607 3.839 0 40 JHAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)cc1 225719979 DTVMLATVGDMDMR-UHFFFAOYSA-N 474.564 3.571 0 40 JHAB C[C@@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CC2)n1 226003793 QGNBJWHBTGHKPF-GOSISDBHSA-N 451.644 3.631 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 226075733 RCCRHPCHTDIZEA-UHFFFAOYSA-N 492.985 3.705 0 40 JHAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4ccc(-c5cn[nH]c5)cc4)CC3)CO2)O1 257242187 IBLHIVDFSSCAOT-SGIRGMQISA-N 453.583 3.797 0 40 JHAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1 260715214 MMOHGNNKYUYDQT-FXAWDEMLSA-N 452.628 3.699 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)c1cccc(C(F)(F)F)c1 408594346 PYJRFRBLFSNWSJ-UHFFFAOYSA-N 493.507 3.929 0 40 JHAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)O)o2)c1 408630800 BFJVLUDCZBDEOV-IDUWFGFVSA-N 460.464 3.694 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)cc3)CC2=O)cc1 408654028 GBDALWYORLQNBO-PUZWTLIVSA-N 488.540 3.890 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c(C)c1 408655539 HNDVZOLJRNPCST-HXUWFJFHSA-N 466.534 3.651 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)c1 408661342 MLDHYJPOPMUWDU-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408736063 CQNSVSQLGOCIBM-IGSWSUAKSA-N 492.597 3.636 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)c(C)c1 409097759 NZXQQGAEDKBDOB-FYJGNVAPSA-N 473.485 3.881 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 409261491 CKXDUPWXNURIRZ-UHFFFAOYSA-N 482.558 3.552 0 40 JHAB O=C(Nc1ccc2nccnc2c1)c1ccc(OC(=S)N2CCN(c3ccccn3)CC2)cc1 409333161 IAXIPTHKELBTCM-UHFFFAOYSA-N 470.558 3.763 0 40 JHAB COc1ccc(CC(=O)N2CCCN(C3CCOCC3)CCCN(C(C)=O)c3ccccc3C2)cc1 643581338 LWSLDWNOOXIWEU-UHFFFAOYSA-N 493.648 3.894 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)o1 888357 DXINWKKIRUREJE-QHCPKHFHSA-N 492.536 3.647 0 40 JHAB COC(=O)[C@H](C)SC1=Nc2cc(OC)c(OC)cc2C2=NC(=O)[C@H](CC3CCCCC3)N12 1394617 CPVRMDIAWSEXJL-GUYCJALGSA-N 459.568 3.927 0 40 JHAB Cn1c(N)c(-c2nc(C3CC3)c(C(=O)c3ccc(C4CCCCC4)cc3)s2)c(=O)n(C)c1=O 2659456 VPDSEHLDFXSUDZ-UHFFFAOYSA-N 464.591 3.946 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N(CC)CC)c1 3242075 PNYKYDNIXVCNFN-UHFFFAOYSA-N 464.559 3.777 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ncc(Cl)cc1Cl 3259016 GNMPMJFHUUVDAQ-UHFFFAOYSA-N 458.301 3.967 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCCC2)c1 3497383 XRPMCCAMTACXEJ-UHFFFAOYSA-N 494.997 3.779 0 40 JHAB COc1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1OC 3583496 WEDPHMFWPOLCTQ-UHFFFAOYSA-N 466.515 3.516 0 40 JHAB CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N[C@@H](CO)CC(C)C)[C@@H](CC)C2)c1 5414906 XCHQWGNECJZHPK-CNNODRBYSA-N 461.603 3.657 0 40 JHAB biogenic,in-vitro CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NC[C@H]1CCCO1 6600281 PXFBVJNPIYXBNN-MRXNPFEDSA-N 489.594 3.812 0 40 JHAB CCc1nnc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)s1 6860923 ZPEOBVNZOIEHTO-UHFFFAOYSA-N 453.549 3.539 0 40 JHAB O=C(COCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8720269 NHQOTQZDBMHBJR-UHFFFAOYSA-N 460.562 3.709 0 40 JHAB COc1ccc(Br)cc1CN(C)CC(=O)N(C)CC(=O)Nc1cc(C)ccc1C 8849746 DNYXHPSQIGZXIO-UHFFFAOYSA-N 462.388 3.603 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1 9119587 KLGYXYNHRJTSJT-UHFFFAOYSA-N 459.959 3.701 0 40 JHAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1 9130612 LQRVWXOCENAARE-YCRNBWNJSA-N 492.626 3.858 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3c(c2)OCO3)cc1 9136219 YPMUECONROTAKY-UHFFFAOYSA-N 452.532 3.596 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1 9139208 SOUYWXCRNCTJGZ-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1 9222173 IZIAFYBJQHQJKS-OAQYLSRUSA-N 457.530 3.977 0 40 JHAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9244747 XERJLJNCCLYYPT-UHFFFAOYSA-N 471.311 3.605 0 40 JHAB CC[C@@H](C)OC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)O[C@H](C)CC)cc2)cc1 9310645 LMTSWISBFSIESE-QZTJIDSGSA-N 478.563 3.960 0 40 JHAB CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9338222 IMQAFICMSCQISX-UHFFFAOYSA-N 498.630 3.700 0 40 JHAB CCCCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 9414513 AHXAMHFBFIQWCS-HXUWFJFHSA-N 483.586 3.963 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9509789 FUZKDNFOCFSSOH-OAHLLOKOSA-N 452.960 3.929 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1ccc(F)cc1F 9545366 FMLDKPAQRFPXPW-UHFFFAOYSA-N 464.412 3.943 0 40 JHAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCC(c2ccccc2)=N1 9663182 DLOPRXIYNCMRRF-UHFFFAOYSA-N 484.603 3.731 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9713820 HAOMLGKNLKBYPW-UHFFFAOYSA-N 498.634 3.580 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1C 9738664 LRPIKZVVSOBNNR-GDLZYMKVSA-N 498.583 3.574 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 9873233 HNPUJWBXNVCELS-UHFFFAOYSA-N 461.543 3.945 0 40 JHAB CCOc1ccc(N2C(=O)C[C@@H](NC3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)cc1 9933913 MXHQPHGABQVMMO-LJQANCHMSA-N 463.365 3.678 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2Br)CC1 10302965 UEZQBSJEBXNVTG-UHFFFAOYSA-N 471.348 3.636 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10508533 ITHWWISMFVBBOE-UHFFFAOYSA-N 454.840 3.660 0 40 JHAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12311442 XLCIHUYNHPAMKQ-UHFFFAOYSA-N 487.965 3.858 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)CC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O 12565735 PYVASBNXBTVSLK-UHFFFAOYSA-N 454.571 3.652 0 40 JHAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)c1ccc(CC(=O)N2CCOCC2)s1 12567256 VLUCUZCJXDPBER-UHFFFAOYSA-N 492.623 3.727 0 40 JHAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12800078 NQIDEDZOGVJRLN-UHFFFAOYSA-N 496.429 3.675 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4cccs4)oc3=S)CC2)cc1C 13073749 VFWYAOLEJWRPPK-UHFFFAOYSA-N 450.611 3.515 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13498557 WUCUATGLCKIHOX-DEOSSOPVSA-N 480.613 3.918 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1 13571922 QHNJCVJSWWORPV-UHFFFAOYSA-N 479.533 3.645 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c1 14016044 WQGLBCJQUABORT-AREMUKBSSA-N 456.502 3.653 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nnc1N1CCOCC1 14070384 PZKOBDUMSKNDAZ-QFIPXVFZSA-N 499.637 3.918 0 40 JHAB Cc1nc(C)c2c(C)c(C(=O)OCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)sc2n1 14246232 BWWTVAFKHJLOHW-UHFFFAOYSA-N 492.557 3.959 0 40 JHAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1OC 14273564 ZHNPTTCTNQEGEQ-UHFFFAOYSA-N 451.548 3.980 0 40 JHAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCCn1ccnc1 16031370 DMUZCDMMPKCMTN-JWQCQUIFSA-N 467.573 3.724 0 40 JHAB biogenic O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(I)cc1 16959870 OHSVVLMMZPCXMX-UHFFFAOYSA-N 484.359 3.647 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(-c4ccccc4Br)[nH]3)ccc12 16963986 XLUKYTKXAVZLPE-UHFFFAOYSA-N 455.268 3.667 0 40 JHAB COc1ccccc1CNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 16973272 YNTYUJMCGVLMPI-UHFFFAOYSA-N 472.997 3.654 0 40 JHAB Cc1ccc(NC(=O)COc2cccc3ccc(N4CCC(C(N)=O)CC4)nc23)cc1Cl 17120581 ULNLXZJQRUVVSC-UHFFFAOYSA-N 452.942 3.916 0 40 JHAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 19856353 UZFOEIWXRZFAOL-UHFFFAOYSA-N 472.950 3.965 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1C 20009275 NCNDXGORUORIPH-NRFANRHFSA-N 460.502 3.810 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20023623 FUPNSKZFFZLGMC-HNNXBMFYSA-N 453.402 3.946 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 20460805 IDQAVERMSPYFTO-AVRWGWEMSA-N 496.585 3.846 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)nn1-c1ccc(Cl)cc1 22302195 LBVIFKYTUVPSRW-HUUCEWRRSA-N 473.986 3.512 0 40 JHAB CSCc1nc2ccccc2n1CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23990110 MKFYKAOSYJDQPR-UHFFFAOYSA-N 451.621 3.853 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 24494487 HNKHKMPUDJPCGP-MRXNPFEDSA-N 470.016 3.675 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1)n2CC(C)C 27853824 ZZEYIKUMPZDAMO-JKSUJKDBSA-N 485.551 3.512 0 40 JHAB COc1ccc(C(=O)OCc2nc3ccccc3nc2C)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 32722830 JUBMPBZSLALENC-CALCHBBNSA-N 483.590 3.970 0 40 JHAB COc1cc(/C=C/C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc(OC)c1OC 32772519 BGHGJFMCJBVKRY-HRBBJJPOSA-N 466.534 3.532 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 33437257 XOCLUCNHWOTPBY-UHFFFAOYSA-N 473.986 3.663 0 40 JHAB COc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1 35485299 BIUZXRRWYROHHD-UIOOFZCWSA-N 468.557 3.557 0 40 JHAB biogenic COc1cc2c(cc1OC)CN(CCNC(=O)c1cccnc1SCc1c(C)noc1C)CC2 40150325 PQNDEEYKAFYMIG-UHFFFAOYSA-N 482.606 3.784 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4cccc(F)c4)CC3)nc2s1 41077571 SWCMDMBVVMGXLE-UHFFFAOYSA-N 478.553 3.615 0 40 JHAB Cc1ccc([C@@H](NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c2ccccc2)cc1 44900401 AHXNKPALCJOSJP-VWLOTQADSA-N 452.576 3.671 0 40 JHAB COc1ccc(OC)c(-n2nc(C(=O)NC3CC(C)(C)NC(C)(C)C3)nc2-c2ccccc2)c1 55104115 BYWISTMHPUSQLR-UHFFFAOYSA-N 463.582 3.991 0 40 JHAB CCOC(=O)CCCN(c1ccc(Cl)cc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 55162028 RKGRONRGTDUQAV-UHFFFAOYSA-N 453.944 3.974 0 40 JHAB in-vitro CCn1nc(C)c2nc(SCC(=O)NCc3ccc(Cl)cc3)n(Cc3ccco3)c(=O)c21 64817497 OGBYINBRKXMIFJ-UHFFFAOYSA-N 471.970 3.625 0 40 JHAB CC(=O)N1CCC2(CC1)C[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)c1ccccc1O2 96156911 XLMYILZIWXEDNC-JOCHJYFZSA-N 479.577 3.713 0 40 JHAB COc1ccc(-c2cc(N3CCN(C(=O)Cc4ccc(Br)cc4)CC3)[nH]n2)cc1 98212562 UTAWNMVLHKGOIM-UHFFFAOYSA-N 455.356 3.739 0 40 JHAB CCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)cc1 100914165 YXIUOSPXMPUJID-QHCPKHFHSA-N 489.597 3.832 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 103522189 ASURZQRPSMSXKP-XQUALCHDSA-N 453.473 3.980 0 40 JHAB Cc1ccc(C)c(N2C(=O)C[C@@H](SC(=S)N3CCN(Cc4ccccc4)CC3)C2=O)c1 113560550 KFBYISQUCQOGDS-OAQYLSRUSA-N 453.633 3.771 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 141095284 ZFXZJOWCZHYGRW-LBPRGKRZSA-N 481.730 3.646 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)cc2)c1 222735022 GUQSPMUKCXQEPH-KRWDZBQOSA-N 452.532 3.853 0 40 JHAB C[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222918426 JQIMZDMYDDLOCA-HNNXBMFYSA-N 465.413 3.971 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 223492243 UZCNWDWLWYNKIM-UHFFFAOYSA-N 472.538 3.615 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(C)cc2)cc1OC 223716910 AXQGPQPTAFIBLY-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1cccc(C)c1C 223930255 FVXOCEPZXMXMJO-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB Cc1ccc(OCCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224386288 FUFZTABHKPXUJR-UHFFFAOYSA-N 460.596 3.524 0 40 JHAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399594 ZXQUENJTYPZGSY-QFIPXVFZSA-N 481.014 3.867 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)ccc21 225034728 JVDQYPHGPMSLRZ-UHFFFAOYSA-N 497.598 3.584 0 40 JHAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225053300 OYMABGRWZPTCFV-NRFANRHFSA-N 495.645 3.592 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cccc(OC)c1)S(C)(=O)=O 225171593 RFMRCBBKUCNIPP-GOSISDBHSA-N 477.608 3.836 0 40 JHAB CCCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1 225303326 RMRQOTWTLQKPAH-UHFFFAOYSA-N 484.669 3.795 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3cccc4cccnc34)C2)c1 257244348 IKWXOPVCSSFZBF-NRFANRHFSA-N 473.573 3.567 0 40 JHAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408597924 WORDDZUHGNWSJQ-UHFFFAOYSA-N 466.987 3.503 0 40 JHAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Cl)ccc21 408612818 YVOBGBWHWVQNSN-UHFFFAOYSA-N 477.746 3.824 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)c(C)c2)CC1=O 408652621 DPSNKAFQFBRTHO-HLAWJBBLSA-N 488.540 3.808 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)O)C3=O)cc2Cl)cc1 409125291 DTFZPLDCINGJHR-RQZCQDPDSA-N 460.895 3.787 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409370535 SKYNXIMXERDGGC-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB Cc1nccn1CCOc1cccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)c1 585274876 QAKZKLWXNIDLTB-VWLOTQADSA-N 471.985 3.566 0 40 JHAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(C3CC3)[nH]n2)Cc2ccc(Cl)cc21 643565226 GAIFQZPMVJHJKG-UHFFFAOYSA-N 488.032 3.676 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCn3nc(C)c(Cl)c3C)ccc21 643583682 HLKYKCKYBATJJB-UHFFFAOYSA-N 490.048 3.616 0 40 JHAB COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1 901848 HJBKTQLPRBGMIX-UHFFFAOYSA-N 459.549 3.505 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C(C)(C)CC)cc2c1 927921 VPTCKLVXHOUJTL-UHFFFAOYSA-N 461.570 3.656 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)cc2c1 1224470 TWOSXABNASMCCL-HXUWFJFHSA-N 465.575 3.621 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 1374168 SLTYHYXAMOVEGT-JTHBVZDNSA-N 450.587 3.898 0 40 JHAB C[C@](O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 1388627 YZNVTOSQXZXXHE-INIZCTEOSA-N 466.275 3.631 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(C)cc3c2=O)cc1 2693203 NCVYTRSSOZDLSP-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)NCc2ccc(OC)cc2)ccc1F 3031748 XODPWIGTYFWISI-UHFFFAOYSA-N 458.511 3.964 0 40 JHAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1C 3246746 VXSVBPXNHYERNM-UHFFFAOYSA-N 483.590 3.932 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N1c3ccccc3Sc3ccccc31)C2=O 3366947 QHPLBGRABDQQDT-PUAOIOHZSA-N 479.558 3.860 0 40 JHAB Cc1ccc(-c2csc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 3426039 KAANOQSCSNUWFW-UHFFFAOYSA-N 471.604 3.711 0 40 JHAB CCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc(Cl)c1OC 3443703 BXDNBENJXSHGNN-IZPAUZPXSA-N 461.898 3.737 0 40 JHAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 6443497 CNNFHAGOWCMKSU-QFIPXVFZSA-N 451.592 3.901 0 40 JHAB CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1C 6500997 WZGHOSZDIZUFEX-IBGZPJMESA-N 452.559 3.667 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)oc2c1 8612426 COOPRUYFUZDQSE-AWEZNQCLSA-N 452.532 3.813 0 40 JHAB Cc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1 8791487 UZXIVGQOVWQSSO-OTGIWPJISA-N 492.579 3.767 0 40 JHAB biogenic CCCOc1c(Cl)cc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 8938888 AJMLXUKCPRHXRY-UHFFFAOYSA-N 486.949 3.550 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NC[C@H]3COc4ccccc4O3)nnc2-c2ccncc2)cc1C 9207950 DKBUFTBFYJCIJW-NRFANRHFSA-N 487.585 3.994 0 40 JHAB CC(=O)Nc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9227105 ZTBSPYMIJAONKL-UHFFFAOYSA-N 451.548 3.838 0 40 JHAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 9244848 BRWIMSLMEUXVLJ-UHFFFAOYSA-N 498.914 3.691 0 40 JHAB Cc1csc(NC(=O)[C@H](C)Sc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)n1 9289764 XWVZNWQCRIZECW-RYUDHWBXSA-N 465.004 3.844 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)c1 9329002 NNJOZXLCPADVIJ-UHFFFAOYSA-N 471.970 3.973 0 40 JHAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)C2=O)cc1 9386414 RPZYUVOWPUFWNR-HHHXNRCGSA-N 488.544 3.739 0 40 JHAB CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)n1 9431726 ZQYVRHSNGXPFMP-NSHDSACASA-N 467.016 3.953 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1O 9615128 GDOUCFCUOCEZBN-UHFFFAOYSA-N 459.959 3.877 0 40 JHAB Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCC[C@H]4c4ccc5c(c4)OCCCO5)cnc32)c1 9711897 QZBQTCWVFBCBTI-QHCPKHFHSA-N 499.571 3.724 0 40 JHAB O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187162 JKBFECNBXJDFRR-ZDUSSCGKSA-N 454.986 3.712 0 40 JHAB C[C@@H]1CN(C(=O)COc2c(I)cc(Cl)c3cccnc23)C[C@@H](C)O1 10276147 BXSRTCRELRZLLY-GHMZBOCLSA-N 460.699 3.507 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(S(C)(=O)=O)cc1 10968010 ZWWYNLQGLPRBLQ-MRXNPFEDSA-N 499.054 3.799 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2cc(Cl)ccc2OC)cc1 11612787 OSFWCMHZGHXIDL-INIZCTEOSA-N 452.960 3.929 0 40 JHAB CC(C)OCCCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nc2ccccc2c1=O 11767841 NARIXSGRUNEMDR-SFHVURJKSA-N 497.617 3.952 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 12473653 JXHVHTWLKOGNAN-QGFSVNGOSA-N 497.661 3.861 0 40 JHAB CN(Cc1cccs1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 13112318 LQOZQAYMAHPXCU-UHFFFAOYSA-N 458.561 3.982 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 13112897 DWNODQMPDYXQAB-UHFFFAOYSA-N 477.586 3.988 0 40 JHAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 13128675 ARHWVNMKTJODMX-QFIPXVFZSA-N 458.514 3.844 0 40 JHAB Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1C 13501260 WYFVEOSKEGGQHU-UHFFFAOYSA-N 458.562 3.809 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(C(C)C)cc1 13502490 GDKDTIHQTSPYRK-SANMLTNESA-N 489.576 3.680 0 40 JHAB COCCCNC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585465 KIMYQNMLIHLVDP-UHFFFAOYSA-N 482.602 3.922 0 40 JHAB O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H]2c2cccs2)c1 14170883 QYVXUKULZUBQLI-LJQANCHMSA-N 496.054 3.670 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 14410846 YTRBALZMTCJGHA-VWLOTQADSA-N 479.558 3.682 0 40 JHAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc21 16128675 IPTRGWBTXUWSHD-UHFFFAOYSA-N 457.577 3.866 0 40 JHAB COC(=O)c1ccc(C)c(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)sc2=S)c1 17121480 ZAFSSMWKRKOXAQ-UHFFFAOYSA-N 457.533 3.604 0 40 JHAB COc1cc(-c2nc3n(n2)[C@H](c2ccncc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc(OC)c1OC 17243430 DWUJLYPYKAKMED-JOCHJYFZSA-N 499.531 3.689 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1[C@@H]1NC(N)=Nc2nc3cc4c(cc3n21)OCCCO4 19354099 IEMCVJRLKHTGEZ-JOCHJYFZSA-N 477.956 3.809 0 40 JHAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 20004984 AHBLQROOSQSNGM-QHCPKHFHSA-N 496.629 3.835 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20021226 DRHVVRABMZVNLZ-UHFFFAOYSA-N 476.576 3.736 0 40 JHAB COc1ccc(CN(C)C(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 20108150 JGTSMOCSBCBLKK-CYBMUJFWSA-N 475.394 3.824 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(I)cc2)c(Cl)c1 20491249 AUZQYVGMOKORTN-UHFFFAOYSA-N 450.685 3.568 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12 20864383 KVFLXRREDZKMOA-UHFFFAOYSA-N 489.532 3.971 0 40 JHAB CCOc1c(Cl)cc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)cc1OC 23055247 KEHKGRHLUHTNFD-UHFFFAOYSA-N 456.948 3.736 0 40 JHAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612747 SDDBFSFVZXNVMP-UHFFFAOYSA-N 464.628 3.726 0 40 JHAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)Nc1ccc(SCc2cccnc2)cc1 24993347 FKJJPTNRYHPUOM-UHFFFAOYSA-N 460.563 3.704 0 40 JHAB CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287508 RNGUNDWPQBRWQI-UHFFFAOYSA-N 482.562 3.665 0 40 JHAB CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(=O)/c(=C/c3ccc(OC)cc3)sc12 33433410 IRQDNIRJOBOHNL-NDENLUEZSA-N 467.930 3.978 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3c(c2)OCO3)cc1C 33776849 REOVIFSZOGQERA-UHFFFAOYSA-N 482.558 3.604 0 40 JHAB Cc1nc2c(C(=O)NC3CCCCC3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 35683016 ZWDGVXKWLROQSI-IBGZPJMESA-N 452.580 3.829 0 40 JHAB COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccccc2)CC1 36370309 CSEFYVKZPKHWJA-DVECYGJZSA-N 471.648 3.987 0 40 JHAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCCOc2ccccc2)c2ccccc12 39556683 NOEIORPILLAOKU-JCMHNJIXSA-N 463.559 3.683 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccccc2)cc1 44857328 CJBWKDHBGRJCCZ-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccc(Br)cc1Cl 44945807 AIYSDYYODKYRHF-UHFFFAOYSA-N 491.791 3.815 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)[C@@H]1c1ccc(OC)cc1 49590332 OTPLFNAVNUNNNI-NOZRDPDXSA-N 478.593 3.761 0 40 JHAB CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(OC)c(OC)c1)CO3 57135264 OSHKHHMQGKCAHV-UHFFFAOYSA-N 467.518 3.966 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57640872 OTPUNYOKLNZLCX-UNMCSNQZSA-N 468.602 3.801 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccc(Cl)cc1 59795040 MTVHCRDFVOOWHU-UHFFFAOYSA-N 485.738 3.648 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](Cc1ccccc1)CN1CCCCC1 62626247 HCCGTYBIRMCBQZ-FQEVSTJZSA-N 488.558 3.906 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985741 VEUWLAJOXGBUNM-QFIPXVFZSA-N 486.933 3.706 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(C/C=C/c2ccccc2)CC1 89836548 IZQATWDGEPHGJQ-MDWZMJQESA-N 475.614 3.636 0 40 JHAB O=C(Cc1ccccc1)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2Cc1ccc(F)cc1 96143157 RHPQQPKZLAAZKN-VWLOTQADSA-N 450.535 3.701 0 40 JHAB O=C(O)Cc1ccc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc1 101091422 PVLLIAHTTYWYAE-JRAYSGJOSA-N 457.914 3.503 0 40 JHAB O=C1[C@H]2N=NN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 101262755 IVGIXUSUFGFRFC-RBUKOAKNSA-N 482.422 3.738 0 40 JHAB COc1cc(Nc2cnn(C34C[C@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc(OC)c1OC 101302078 HPQPLDZGEOZWRJ-ZDNVWKTBSA-N 489.956 3.902 0 40 JHAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 102745979 SQDFRXAXAVGUDF-MYGLTJDJSA-N 455.518 3.889 0 40 JHAB CC(C)ON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O 104085372 ZNFJTRHVTMNMAF-BVRCEVBLSA-N 496.001 3.787 0 40 JHAB O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc1)N1CCOCC1 214083414 PKJUNLBYNVTVJK-DEDYPNTBSA-N 472.950 3.814 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(N2CCCC2=O)cc1 216434015 HHSRQKCYPUURSI-UHFFFAOYSA-N 455.580 3.939 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)OCC)cc2)c(Cl)c1 222842736 JLZNDIGRHIJZIZ-UHFFFAOYSA-N 482.986 3.542 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223173931 PFOUHMDRIYYTFD-OAHLLOKOSA-N 458.486 3.989 0 40 JHAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223175054 MGRNPJAMRHCVFL-JWQCQUIFSA-N 477.634 3.576 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 223505124 DPZOKUYBYJNVAT-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB C[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223724303 YHRORGKWIVLWRN-HNNXBMFYSA-N 454.539 3.612 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1 223922606 DPTWAXVKDGDYPK-KRWDZBQOSA-N 468.670 3.652 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225105716 MORYRQYTYAQLIW-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225743284 UTYIHWKMRXLZRL-UHFFFAOYSA-N 453.545 3.871 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 225799895 ODDPUABGAXVLHV-UHFFFAOYSA-N 495.022 3.729 0 40 JHAB O=C(C[C@H]1CN(C(=O)Cc2cccnc2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257295999 RAUISDYBPZFWIH-REWPJTCUSA-N 455.986 3.976 0 40 JHAB COc1ccc([C@H]2CN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4F)CC3)CCN2C)cc1 257333598 YCGALTDRVDRZTN-XMMPIXPASA-N 467.585 3.521 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(Cl)cc2)C1 260740249 MMYUSFDSDNDDRY-GDBMZVCRSA-N 454.951 3.766 0 40 JHAB CC[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260949346 WSUDPFFZRFNRKW-JTSKRJEESA-N 472.607 3.759 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)c1ccccc1F 408556735 JLXWVHOOUWTOQH-UHFFFAOYSA-N 487.528 3.737 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408652156 FMTBGDSRGLKUSX-LJQANCHMSA-N 460.486 3.551 0 40 JHAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408655451 RVUWGMQZLSXJAG-VUEDXXQZSA-N 452.869 3.526 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)c1 408662967 OJPGRXHWSXZRQW-UJUVCNOISA-N 462.502 3.610 0 40 JHAB CC(C)COC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)c1 408663756 OPUZHCYYDFDZTL-GOSISDBHSA-N 454.523 3.639 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)cc1)c1ccc(Br)cc1 408671995 UUIRYDOSJBQNDG-LHBNDYAWSA-N 498.329 3.625 0 40 JHAB CN(Cc1ccc(OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1)S(C)(=O)=O 408703349 PYQUIBHCRJZBFT-UHFFFAOYSA-N 461.765 3.511 0 40 JHAB CCOc1cccc(OCC(=O)N2CCC3(CC2)CO[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)C3)c1 643551080 WFTHMQYOKMQJIB-WRALFONMSA-N 461.599 3.570 0 40 JHAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N(CC)CC)n3C)cs2)cc1 919705 AHTAJCMQJMNEES-UHFFFAOYSA-N 460.629 3.965 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 950517 YSMSSZAWAPXBKG-UHFFFAOYSA-N 456.498 3.883 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 3372121 XCIHWTQCAXRIJI-UHFFFAOYSA-N 476.558 3.535 0 40 JHAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1OC 6239418 SCWYKBPPIPCACE-OAQYLSRUSA-N 481.618 3.644 0 40 JHAB COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 6239740 NLVRUWITXOHPQA-NRFANRHFSA-N 497.617 3.610 0 40 JHAB COc1ccccc1C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607125 PSQUNIUPKLXEOP-UHFFFAOYSA-N 476.514 3.646 0 40 JHAB COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)c(OC)c1 8791677 WSRXGFAYHBSJLL-UHFFFAOYSA-N 467.518 3.917 0 40 JHAB biogenic CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OCC(C)C)c2)CC1 8831677 YSIHSFBRDPGSMN-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)c(OC)c1 8917614 WACPTWSVWOLEFK-UHFFFAOYSA-N 461.927 3.682 0 40 JHAB COc1ccc([C@@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)cc1I 9065415 RIQSXBYCXPACGX-OAHLLOKOSA-N 455.321 3.778 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1cn(C)c2ccccc12 9095922 ANSRWZYWQXGYGR-UHFFFAOYSA-N 477.590 3.746 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)COc3ccccc3)ccc2C)c(C)c1 9130244 HCYOYKCTFSMFQM-UHFFFAOYSA-N 481.574 3.546 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 9425713 POWVNXBPHXMMSH-CGPYIOJYSA-N 495.398 3.836 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427780 ZNOMWQVLCRCGER-GOSISDBHSA-N 498.561 3.713 0 40 JHAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCC[C@H]1c1nc2ccccc2s1 9454814 PTPRWWYHDISLJF-IBGZPJMESA-N 480.615 3.821 0 40 JHAB Cc1nc(COC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)cs1 9461941 XHRBYMVFUKRJIK-UHFFFAOYSA-N 456.589 3.917 0 40 JHAB Cc1cccc(C)c1NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9466850 QDXWWQISPXPWIR-UHFFFAOYSA-N 471.561 3.779 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 9509920 AEFTUEFWBGLPLB-UHFFFAOYSA-N 482.533 3.791 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1C 9580780 ZBMVPYCJVJNWBL-GDLZYMKVSA-N 480.568 3.939 0 40 JHAB C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C)C2 9582410 DNYKWHHWSYTXJP-CQSZACIVSA-N 482.558 3.658 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 9592345 WNAOSFPDMZUNIO-OAHLLOKOSA-N 490.994 3.585 0 40 JHAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Nc1ccc2ccccc2c1 9609306 IMBOJQGDPBYGLR-UHFFFAOYSA-N 494.617 3.512 0 40 JHAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 9766349 BKBYWCYJNPWRJV-KRWDZBQOSA-N 474.579 3.832 0 40 JHAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(-c3nnc4n3CCCCC4)cc1)C2=O 9823093 JKHLFTHNRLZGEP-MRDQGFSESA-N 478.597 3.747 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 9952540 VJJIYISJLMYZQW-IIBYNOLFSA-N 480.590 3.609 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974079 LVFFYOLEGYFWFK-UHFFFAOYSA-N 486.981 3.948 0 40 JHAB CNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCC3 10134783 IACOZCUHBWPBSC-CYBMUJFWSA-N 456.593 3.571 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1S(=O)(=O)NC1CC1 10428491 MTWNCGGCYZWHOO-UHFFFAOYSA-N 462.531 3.727 0 40 JHAB CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1 10601613 ZOXZKTLAMZXZDP-UHFFFAOYSA-N 470.572 3.932 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 10920088 YROYUBMODXCSDX-UHFFFAOYSA-N 453.495 3.771 0 40 JHAB COc1c(Br)cc(Cl)cc1NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 10944981 XQTGLMNRGDXPOC-HNNXBMFYSA-N 487.803 3.743 0 40 JHAB CCOC(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(Cl)cc4)ccc3=O)sc2c1 11914379 PYHGMQWAHNOGLP-UHFFFAOYSA-N 454.895 3.925 0 40 JHAB O=C(c1cc(=O)c(OCc2ccccc2)c[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12069905 KRMSVDPFEZBHFG-UHFFFAOYSA-N 457.452 3.935 0 40 JHAB CCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1 12498774 GCLFRNWCSONLOT-UHFFFAOYSA-N 451.342 3.908 0 40 JHAB CCCCCN(C(=O)CSc1nc(C)c(C)n1CCCC)c1c(N)n(CCCC)c(=O)[nH]c1=O 12556590 KVZYIURQYPYHAC-UHFFFAOYSA-N 492.690 3.848 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Oc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c2ccccc2)cc1 12567413 WPDVRRFLPFYXNX-DEOSSOPVSA-N 493.585 3.637 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(C)[C@H](C)c3nc4ccccc4s3)CC2)cc1 12617554 ALVSEICBUDUINW-LJQANCHMSA-N 486.663 3.521 0 40 JHAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 12694270 AUYXNIKPLODBHC-UHFFFAOYSA-N 466.891 3.839 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12939359 GJUKGNHQSBWUHV-FQEVSTJZSA-N 496.054 3.615 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 13096807 CHLVMRNSYLPADD-CPJSRVTESA-N 469.651 3.528 0 40 JHAB COc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c(C)c2c1 13096899 LNDCMCXITRVFCF-GASCZTMLSA-N 458.536 3.800 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13112991 LDLAYABMNQZMPN-UHFFFAOYSA-N 497.539 3.885 0 40 JHAB CCOC(=O)C1=C(CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2C)NC(=O)N[C@H]1C 13133680 QCHATNKQSSVJJJ-AWEZNQCLSA-N 498.992 3.958 0 40 JHAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3sccc3C(N)=O)nc2s1 13134435 SBISIRMIXGDJIV-UHFFFAOYSA-N 474.589 3.553 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498978 XKVQKUZNELPESS-HSZRJFAPSA-N 464.570 3.770 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500186 FKMOYSRSRTYOCH-QHCPKHFHSA-N 496.612 3.762 0 40 JHAB CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1nc(C)cs1 13505647 RUYVGDWLLLYTSG-UHFFFAOYSA-N 458.584 3.661 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 13668838 VEEHSVSOFWOZJE-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB C[C@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NCc1ccc2c(c1)OCCO2 14255542 ILVAUEOIBWDDDM-ZDUSSCGKSA-N 471.604 3.573 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2cc(Br)ccc2=O)cc1 14736305 IYOAXBFGXTVAOM-UHFFFAOYSA-N 456.296 3.510 0 40 JHAB O=S(=O)(NCCc1csc2nc(-c3cccc(F)c3)nn12)c1ccc(Br)cc1 15783988 BGOAMGRMYUWIQG-UHFFFAOYSA-N 481.372 3.880 0 40 JHAB COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1OC 17124755 MZBNOOIICXIBHS-UHFFFAOYSA-N 470.503 3.528 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)c(OC)c1 17135723 CZYJJTPAKPKATB-UHFFFAOYSA-N 499.531 3.902 0 40 JHAB Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2n1C 18148998 DXSAMQYWVIRFCF-NDEPHWFRSA-N 479.584 3.776 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499574 WDESZQVJTANUIV-DEOSSOPVSA-N 471.609 3.880 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(O)c1 19818199 GXDITEKDSYOWRX-YADHBBJMSA-N 451.523 3.912 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC 20007160 MRZFWQBMBBOSSM-HXUWFJFHSA-N 484.574 3.549 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1 20082156 PPOWIEMQIPWNOB-QHCPKHFHSA-N 475.572 3.629 0 40 JHAB O=C1C[C@@H](/C=C/c2ccccc2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 20622799 KYUWBRSMEJRCPI-BXKJMJEDSA-N 468.557 3.986 0 40 JHAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21004153 HTPGPQGZRVVETE-UHFFFAOYSA-N 452.558 3.790 0 40 JHAB Cc1ccc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)cc1 21113724 POILNEVYCYFADO-UHFFFAOYSA-N 453.506 3.780 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(-c3ccc(OC)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786545 BUIHKSJTWPVTMD-HXUWFJFHSA-N 454.548 3.742 0 40 JHAB CN1CCN(Cn2c(=S)oc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc32)CC1 22037065 XHBCEWWLJPNQJE-UHFFFAOYSA-N 452.989 3.623 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCC(c4ccccc4)=N3)cc2)cc1 22079900 DRDMDDRKTVBQPX-UHFFFAOYSA-N 463.559 3.836 0 40 JHAB COc1cc(C(=O)NCCc2ccccc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253310 IJPNGKDITQKXEV-UHFFFAOYSA-N 468.575 3.643 0 40 JHAB O=C(Nc1ccccc1OC(F)(F)F)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 23487874 WMELJRSLRLWLQO-UHFFFAOYSA-N 463.865 3.673 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cccc(I)c2)CC1 25863376 PAMFYWBEYDOHBV-UHFFFAOYSA-N 454.695 3.543 0 40 JHAB Cc1ccccc1N1CCN(CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1 28879788 JHBLEZOMULKDRT-UHFFFAOYSA-N 491.057 3.584 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(CN2C[C@@H](C)O[C@H](C)C2)cc1 32824629 RHJVQNBKRPZVFY-IAGOWNOFSA-N 468.985 3.848 0 40 JHAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 35314708 GADRCRCDFODIJM-UHFFFAOYSA-N 494.404 3.834 0 40 JHAB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 35683156 MTSOLVVGCHCQNP-INIZCTEOSA-N 487.541 3.931 0 40 JHAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3nsc4ccccc34)CC1)cn2CCC(=O)O 36360566 MPTRHDNNUOVVHB-QHCPKHFHSA-N 494.573 3.682 0 40 JHAB O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cc(Cl)ccc2OCc2cccnc2)CC1 40135425 XDOFMSONYYLJJJ-UHFFFAOYSA-N 475.973 3.960 0 40 JHAB CCc1nn2c(nnc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(F)cc1 40391718 XEPBDTUXUODBNE-FQEVSTJZSA-N 457.465 3.676 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O 45900348 XZHSTCOXKCGOLU-IBGZPJMESA-N 479.562 3.892 0 40 JHAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]2C(=O)N1c1ccccc1)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccccc2O)[C@H]31 54652743 RVEAPPBFAIJQKQ-QAJMTZOZSA-N 476.579 3.820 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3cccc(OC)c3)n(Cc3ccc(F)cc3)c(=O)c21 64817394 BNISLZKMBCVOJT-UHFFFAOYSA-N 495.580 3.526 0 40 JHAB COc1cccc(C(=O)Cn2c(=O)n3nc(-c4cc(OC)cc(OC)c4)nc3c3ccccc32)c1 65534967 YSGCETWCLYGDIS-UHFFFAOYSA-N 470.485 3.620 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 67205226 WVCMVAUZBQLJNG-SANMLTNESA-N 492.620 3.641 0 40 JHAB CN(C)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1 67218897 UCEYFWCWMRBWLH-UHFFFAOYSA-N 489.923 3.571 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1cc(F)ccc1F 67219528 VGMRCPACKZYUQC-UHFFFAOYSA-N 471.441 3.776 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 71326935 JKPCOFABLIDJCF-UHFFFAOYSA-N 497.507 3.577 0 40 JHAB O=C(Nc1ccc2[nH]c(-c3cccc(F)c3)nc2c1)C1CCN(S(=O)(=O)c2cccnc2)CC1 71817143 AHKROOOQSOBAAY-UHFFFAOYSA-N 479.537 3.803 0 40 JHAB Cc1cc(C)n(CCOc2ccc([C@H]3CC(O)=Nc4c3c(C)nn4-c3ncnc4[nH]cnc34)cc2)n1 72405264 CQMDSWRQABDAML-LJQANCHMSA-N 483.536 3.863 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccc(F)cc4)nnc23)cc1 89455459 FMGAGUODYCOYCM-UHFFFAOYSA-N 489.532 3.590 0 40 JHAB CS(=O)(=O)c1ccc(CN2C[C@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)[C@H](F)C2)cc1 96112254 YBTQYKAFFKFNGS-APWZRJJASA-N 471.476 3.724 0 40 JHAB biogenic,in-vitro O=C(CN1CCN(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1cccc(F)c1 96311034 CAIBOHVYFVZOPK-HHHXNRCGSA-N 494.998 3.941 0 40 JHAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1N3[C@@H]2CC(C)(C)C[C@]1(C)C2 102819240 VWPPQABJUJNTQG-GZAUMTHMSA-N 476.577 3.610 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1C 108981591 QUEFXNTXGAELKK-UHFFFAOYSA-N 461.950 3.619 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223544468 XNZSYWOGXQRXIJ-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 223586457 OCEBPXLJRBZPQI-UHFFFAOYSA-N 462.637 3.991 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(=O)NC(C)C 223599664 UERLWMNIUVLNGI-UHFFFAOYSA-N 486.594 3.828 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223793163 HAHKMNBRBKGTEP-LJQANCHMSA-N 494.057 3.666 0 40 JHAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224672497 ZAFWIUMBMYRCNB-QFIPXVFZSA-N 499.677 3.954 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc21 225127745 VFRUDYBACNZSKO-AWEZNQCLSA-N 480.011 3.776 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccccc1F)S(C)(=O)=O 225171453 BHPGJQFSIAVWHR-INIZCTEOSA-N 465.572 3.966 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 225385935 MRHDYBKOYUPGPF-XZOQPEGZSA-N 490.614 3.816 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229751 FCULXOJOCRGMOG-SRCYTUNASA-N 466.509 3.580 0 40 JHAB Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260754937 RKUSEPDOPVTFSK-JOCHJYFZSA-N 487.666 3.526 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(C(F)(F)F)c1)S(C)(=O)=O 260793304 IBIHUHKRFZSLTL-GFCCVEGCSA-N 464.893 3.838 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 260821763 YNSOOTJPGMUMDF-JOCHJYFZSA-N 499.677 3.872 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1Cl 260953259 ZRLCEIBPJJLCEE-MRXNPFEDSA-N 476.982 3.852 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCCC2 408546200 RJULCAFZMCSNIG-GFCCVEGCSA-N 471.000 3.860 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccccc1 408561099 QPNRZQMFDNPMST-UHFFFAOYSA-N 465.575 3.849 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccccc2)cc1 408617256 AEOQHVWYDWYNBV-UHFFFAOYSA-N 452.576 3.935 0 40 JHAB COC[C@@H](C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 408627308 ZBRQVCPYFFFXOP-CYBMUJFWSA-N 464.893 3.705 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408643810 RXOWXHIYXXBSLS-QIJUGHKUSA-N 460.530 3.887 0 40 JHAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)NC1CCCCC1 408668695 DTROXNJFQCGPOT-QQNJPBSNSA-N 493.401 3.834 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1 408693027 BNXBWOFDJPGGRA-UHFFFAOYSA-N 460.552 3.689 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 409011626 NZVWFFZPVMECGV-DQPIFXJKSA-N 484.530 3.701 0 40 JHAB COc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 409056616 NEZYHXIROKOUOY-MYPDDRRYSA-O 452.893 3.504 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 409072149 ISZANDNALRNOFR-KBVGCWLLSA-N 482.299 3.680 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 409163562 UCQBPHHQNAYFCH-GOSISDBHSA-N 481.622 3.809 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409379714 YPKPZOAXDCMYGR-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n3nccc32)no1 1772596448 IISYVGVYKVZBGU-UHFFFAOYSA-N 454.918 3.793 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 874613 MFQUTUJGGNRCNC-UHFFFAOYSA-N 468.598 3.761 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 901019 QBUSISHMBCCXTK-QGZVFWFLSA-N 498.630 3.981 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccccc3C(=O)OC)cc2c1 914069 QMPLWGYXRWJVDP-UHFFFAOYSA-N 480.542 3.861 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)c(OC)c1 1362977 CJMZUBJNDYGYDJ-MRXNPFEDSA-N 453.495 3.791 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(NC(=O)C(F)(F)F)c1 3117441 UONIUEMWTICDAM-UHFFFAOYSA-N 470.454 3.697 0 40 JHAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 3427578 KFYJDKCQGNQLKR-UHFFFAOYSA-N 494.507 3.707 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc43)cc2C1=O 3544920 JKROWWRTANEGPN-QGZVFWFLSA-N 454.482 3.930 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 6405670 ZBPLKXJVZCWWBU-AREMUKBSSA-N 486.620 3.822 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)C1=O 8644370 LFEDWJZJVXAFDV-VWLOTQADSA-N 483.590 3.988 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)cc2)cc1 8723760 QFCSPWOEHDVFHU-INIZCTEOSA-N 473.576 3.878 0 40 JHAB CCC(=O)Nc1ccc2c(c1)C[C@@]1(C(=O)NC(=O)N(Cc3ccccc3)C1=O)[C@@H]1CCCCCN21 8974479 QOSRNCDSMMMUJZ-CUNXSJBXSA-N 474.561 3.605 0 40 JHAB Cn1c(=O)c2c(nc(Sc3nc4ccccc4s3)n2Cc2ccccc2Cl)n(C)c1=O 9001561 SCALBGKJZWKRTQ-UHFFFAOYSA-N 469.979 3.896 0 40 JHAB O=C(COc1c(Br)cc(Br)c2cccnc12)NC(=O)NCc1ccco1 9207800 IFLNEUJHXPYVEC-UHFFFAOYSA-N 483.116 3.758 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1 9234210 UQLGKGVSJBPMDF-QFIPXVFZSA-N 471.557 3.724 0 40 JHAB O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1 9316253 QURVGZNZZOQHJN-UHFFFAOYSA-N 498.564 3.825 0 40 JHAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(OC)c(OC)c4)nn23)cc1 9415274 HKNRGHHDVMSGOH-UHFFFAOYSA-N 465.535 3.938 0 40 JHAB Cc1nnc(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)n1C1CC1 9446664 VSPUBCMNYCVJCT-UHFFFAOYSA-N 471.178 3.975 0 40 JHAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)C1=O 9451693 MGMXGOQGVTYZBO-PUAOIOHZSA-N 466.513 3.527 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1C 9463545 XVDQRFADKAPASU-KRWDZBQOSA-N 469.538 3.867 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1 9596311 OZNZSPLDMPZYFC-CXUHLZMHSA-N 497.548 3.745 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@]23CCC(=O)N2c2ccccc2S3)c1C 9633461 IBVLSCSLSXYGPD-LFVRLGFBSA-N 456.520 3.552 0 40 JHAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9633851 AWLDRXAKPZSROD-QHCPKHFHSA-N 495.532 3.568 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C 9670740 HAVMZTVCRVMECS-OAHLLOKOSA-N 474.469 3.647 0 40 JHAB CN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 10095216 MRMHVKWOCUQWFC-UHFFFAOYSA-N 477.534 3.646 0 40 JHAB Cc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 10215157 QXAADPOLVYRXPB-UHFFFAOYSA-N 472.950 3.922 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)c1ccc(-n2cncn2)cc1 10225698 REJGVSNJAMCBSQ-MOPGFXCFSA-N 487.585 3.898 0 40 JHAB COc1ccc(OC[C@H](O)CN(C[C@@H](O)COc2ccc(OC)cc2)c2ccc(C)cc2)cc1 10381833 JVAQSIHESOGZEQ-DHIUTWEWSA-N 467.562 3.698 0 40 JHAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 12549363 UUUFMVMYEMWOQE-QGZVFWFLSA-N 456.568 3.999 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12568061 RUWXHCLLIMMDIR-UHFFFAOYSA-N 471.535 3.842 0 40 JHAB O=C(NCCCNC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12578236 QJJNPBHQVBRUOX-UHFFFAOYSA-N 456.052 3.947 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12600924 JMUWFFBYZKFUHW-INIZCTEOSA-N 495.548 3.957 0 40 JHAB COc1ccccc1NC(=O)C(=O)N(c1cccnc1)[C@H](C(=O)NC(C)(C)C)c1ccccc1F 12641932 IHUNOWDYVHOEQC-QFIPXVFZSA-N 478.524 3.857 0 40 JHAB COC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 12657333 QTEPKDFMZZYGBS-DWKWSFNDSA-N 450.622 3.662 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC[C@@H](c1ccccc1)N(C)C 12687036 GDABPCAZWGGZHJ-QHCPKHFHSA-N 455.555 3.968 0 40 JHAB O=C(c1cc(Cl)ccc1F)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12755515 VODGCMNIXSAKAK-UHFFFAOYSA-N 460.962 3.614 0 40 JHAB O=C(c1ccccc1COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12803200 GKGNIUFJTOWXBH-UHFFFAOYSA-N 454.523 3.551 0 40 JHAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12807323 KCNNGZVIZIZCPJ-LJQANCHMSA-N 462.015 3.519 0 40 JHAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 12852110 IYEPYIUAENIANZ-UHFFFAOYSA-N 478.876 3.523 0 40 JHAB CCCn1c(CCC(=O)Nc2cccc(F)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13070722 RTYCKIXENJKFPU-UHFFFAOYSA-N 458.559 3.941 0 40 JHAB COc1cc(C(=O)OCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)ccc1OC(F)F 13158212 AUDDXJACCAQALY-UHFFFAOYSA-N 491.487 3.853 0 40 JHAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(OC)c(OC)c1)NC(=O)c1ccccc1 13575872 PSBPJQOTOMNVDR-MOSHPQCFSA-N 476.485 3.820 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 13880153 DXMROAQGTLFMKS-UHFFFAOYSA-N 466.559 3.798 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)cc1C 14153852 SJCQXXADALYROB-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 14155375 SGTXIQFUJUZOSI-QHCPKHFHSA-N 466.559 3.969 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 14241716 XTXQRTHQIIZFNY-MHZLTWQESA-N 457.530 3.537 0 40 JHAB CN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@H]1CCS(=O)(=O)C1 14877320 AUJMANZSJNOMBC-VIOKTNGOSA-N 461.543 3.944 0 40 JHAB Cc1ccc(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1 16552408 CUIKQTOMDCGORI-UHFFFAOYSA-N 466.607 3.565 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCC2 16689466 IGSIXLPGGMORFD-CYBMUJFWSA-N 472.592 3.634 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccc(F)cc3)c12 16992948 HTXHRNDRNMJWSK-FQEVSTJZSA-N 478.549 3.835 0 40 JHAB Cc1cc(NC(=O)Cc2cccs2)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053525 ZAPMQVHNGNXVBC-UHFFFAOYSA-N 459.535 3.875 0 40 JHAB O=C(Nc1ccccc1Br)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 19862500 BXBGLWJHVZHKCX-OAHLLOKOSA-N 455.349 3.769 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)ccc2s1 20016724 IPDHRUCNHCZRRX-CQSZACIVSA-N 476.551 3.866 0 40 JHAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 20036481 HZDLVPCOIQTETR-UHFFFAOYSA-N 458.624 3.685 0 40 JHAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)c1 20577300 FCTQJHBUVQIFET-AREMUKBSSA-N 460.555 3.719 0 40 JHAB Cc1cc2nc(N(CCN3CCOCC3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2cc1C 20744166 UUJRTJBGFZFJAB-UHFFFAOYSA-N 492.601 3.546 0 40 JHAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccc(F)cc4)cc3)nc2s1 21633308 ZLDNSGFKYUEMHR-UHFFFAOYSA-N 467.478 3.578 0 40 JHAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 21786247 FCEZLENOBLEESV-GOSISDBHSA-N 488.949 3.596 0 40 JHAB CCN(CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1ccc(OC)c(OC)c1 22972300 CHOJDYQUMUTJMC-HXUWFJFHSA-N 465.472 3.832 0 40 JHAB CCOc1cc(CNCCNC[C@H](C)O)cc(Br)c1OCc1ccc(F)cc1 23471915 MLHQSLMHRMUMBB-HNNXBMFYSA-N 455.368 3.626 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC[C@@H]1CN(CC(C)C)CCO1)n2CC 23866365 OVTNGSWOTAHZTP-SFHVURJKSA-N 468.689 3.536 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(C[C@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)C2=O)c1 24086826 MJOHHIGHIVHFCP-AGJHTDJMSA-N 474.557 3.938 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)NCc1cccc(Cn2ccnc2C)c1 24687874 KFDYNXCYIXMDHF-UHFFFAOYSA-N 464.385 3.880 0 40 JHAB CCCOc1c(Cl)cc(/C=C/C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1OC 24761876 QJSCLBKJIXKDFI-JXMROGBWSA-N 466.987 3.554 0 40 JHAB O=C(OCCN1CCOC1=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 24923804 VXHVTZORRPUMKS-UHFFFAOYSA-N 480.542 3.691 0 40 JHAB O=C(OCc1ncc(-c2ccc(F)cc2)o1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 25286017 HNJGMUFGOGDEAE-HNNXBMFYSA-N 450.513 3.686 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 25423143 VRRCEJLZWNZMHD-UHFFFAOYSA-N 475.526 3.524 0 40 JHAB CN(CCOc1ccc(Br)cc1)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O 25748351 DDLRFGLDWJFBCJ-HXUWFJFHSA-N 466.763 3.838 0 40 JHAB Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 32670168 UWKRRFKNEMTBBF-QGZVFWFLSA-N 456.593 3.694 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc3ccc(F)cc3nc2C)c(=O)[nH]c1=O 32856102 XONCOPGIQKUMGG-UHFFFAOYSA-N 455.534 3.608 0 40 JHAB CCCS(=O)(=O)NC1CCN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)CC1 32932603 YZXWVCYIGDCVIN-UHFFFAOYSA-N 489.642 3.961 0 40 JHAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 32937703 PUWNOVPONLSHPT-OAQYLSRUSA-N 474.609 3.789 0 40 JHAB COc1cc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)cc(OC)c1OC 33068159 ADTNOGOJSCLGHZ-UHFFFAOYSA-N 475.501 3.860 0 40 JHAB CCn1cc(-c2nc(-c3cc(OC)cc(OC)c3)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255992 JCGFDZBVLODPJZ-UHFFFAOYSA-N 480.496 3.731 0 40 JHAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc(OC)c(OC)c1 35377912 MNLPOCZYNQYNCN-IBGZPJMESA-N 483.550 3.729 0 40 JHAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4cc(CO)ccc24)CC3)cc1OC 36359981 GXPKVJBLFRFOAJ-HSZRJFAPSA-N 479.558 3.985 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@H](O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(F)c1 36390532 IPHKPWVTHIYFCM-FQEVSTJZSA-N 485.899 3.528 0 40 JHAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12 36611049 FFSALBXSOSQVEY-WODOUDNISA-N 496.588 3.854 0 40 JHAB CCSc1nnc(NC(=O)[C@H](C)Sc2ccc(NC(=O)/C=C(/C)C(=O)O)cc2)s1 37018963 HZBVPPZBCXFQSO-JUDLJHIGSA-N 452.583 3.739 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(Cl)cc4)c3N)c(C)o2)cc1OC 49004390 BXIAQDWVVSYFSS-UHFFFAOYSA-N 496.955 3.863 0 40 JHAB COc1ccc(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2ccc(Br)cc23)cc1 57105870 LOJFNGAHUHAPHT-REDKUUPNSA-N 456.340 3.728 0 40 JHAB O=C(CSc1nnnn1C1CCCC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57315400 IDBQZJGAIYXMSE-UHFFFAOYSA-N 477.638 3.841 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC 57594979 DBBRNBXJMSCPFH-VWLOTQADSA-N 488.592 3.934 0 40 JHAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57642979 JCRQNWSFONXNQC-HSZRJFAPSA-N 458.566 3.513 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(CCc3ccccc3)c(=O)c21 64817089 LVAMGLGKMBQJPD-UHFFFAOYSA-N 479.581 3.712 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1 67219000 WXBCAQLXFROXRQ-UHFFFAOYSA-N 488.891 3.708 0 40 JHAB Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1Cc1ccccc1 84080264 DOIPVPTXIWYHKU-UHFFFAOYSA-N 462.569 3.731 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(NS(=O)(=O)c3ccc(C)cc3)cc1)C2=O 84735459 NCYTXSLANYKBLT-UHFFFAOYSA-N 498.605 3.625 0 40 JHAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccccc1Cl 101498494 SDYIVYWTQYERDZ-OKZBNKHCSA-N 478.014 3.568 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103527667 GIBITXFXFSWMPN-OLKYXYMISA-N 469.472 3.596 0 40 JHAB C[C@H](NC(=O)CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)[C@H]1C[C@H]2CC[C@H]1C2 106520971 TZTVKUQIRGTLQS-OGNFBWPZSA-N 457.644 3.901 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 222753127 ATOGHDPNJOOWEM-IBGZPJMESA-N 490.607 3.796 0 40 JHAB Cc1ccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223040168 WOWMAKHLNMMPSZ-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223235123 HXGWLQOHPZVNQE-QFIPXVFZSA-N 491.629 3.542 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCc3ccccc3C2)cc1OC 223358079 JTVZIYWTDWOKGN-MOHJPFBDSA-N 489.572 3.632 0 40 JHAB COc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 224108582 KSSQKFUVPHRNNE-UHFFFAOYSA-N 466.987 3.578 0 40 JHAB CCOc1ccc(N(CCCC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1 225055332 LFBOHJGUUMKRNA-UHFFFAOYSA-N 460.581 3.789 0 40 JHAB CCCc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 225195715 ZYUMAOMTZUFZNH-UHFFFAOYSA-N 474.623 3.560 0 40 JHAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)cc2)c1C 225212874 GPOGGKHBSZMUOW-JWQCQUIFSA-N 493.633 3.908 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)C1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)CC(C)(C)O2 225481586 OJHQYUBMIYWAAC-QFIPXVFZSA-N 472.607 3.823 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225502344 KEVDYBIMHYDNDX-JTHBVZDNSA-N 487.666 3.792 0 40 JHAB COc1cccc(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 408640271 IHSSZQKHEFKGHE-BXCPNTJMSA-N 488.540 3.664 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408651375 AWMKYBWVOYOZLI-KDIGXEEGSA-N 466.921 3.979 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1 409028546 OODCKNYNWTVPEN-UHFFFAOYSA-N 470.378 3.634 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 409112280 FQKGLNILBXZVSX-ZDUSSCGKSA-N 472.394 3.926 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC 409150283 BDFWJYJRFABFDN-KEBDBYFISA-N 470.503 3.888 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O 409167434 KXAUWOBWNDCQCD-LZYBPNLTSA-N 492.301 3.527 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409362679 GBIJUEMWBUIEHK-NRFANRHFSA-N 495.605 3.943 0 40 JHAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)cc1OCCCn1ccnc1C 585270309 BGJYTMRIIAHHCU-MUUNZHRXSA-N 495.620 3.620 0 40 JHAB CN1CCC(N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)CC1 643565677 GZQIVOWXXKRCMO-UHFFFAOYSA-N 459.974 3.876 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2cnc3ccccc3n2)Cc2ccccc21 643566271 BSJNDSVLEMSOQS-UHFFFAOYSA-N 494.599 3.926 0 40 JHAB Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 659183 CLXASRWVHILXCX-DNVCBOLYSA-N 476.459 3.586 0 40 JHAB CCOc1ccc(NC(=O)Cn2nnnc2-c2ccccc2NC(=O)CCc2ccccc2)cc1 799978 CQIDQWOIPFNXRR-UHFFFAOYSA-N 470.533 3.949 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCc3ccccc3)cc2c1 879464 WVSPCKIMELPGIS-QFIPXVFZSA-N 451.592 3.983 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(CC)cc2)n1C 916620 NXYQJLZARCRYJZ-UHFFFAOYSA-N 454.552 3.864 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2680697 FQZBGYZILKSKIZ-LUDQZLGDSA-N 450.585 3.520 0 40 JHAB COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)cc1OC 2964500 RHWAYTFXUACRIX-FQEVSTJZSA-N 494.617 3.801 0 40 JHAB CC(=O)Nc1cc(CCNC(=O)c2ccccc2)cc(NC(C)=O)c1CCNC(=O)c1ccccc1 3845577 XYLRQHACADGPGW-UHFFFAOYSA-N 486.572 3.548 0 40 JHAB biogenic O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1 4236439 CPLLODHAUNVDDW-RBUKOAKNSA-N 458.518 3.517 0 40 JHAB biogenic,in-vitro O=C(CSc1nccn1Cc1ccccc1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8720045 DNHCMDZXQWIAPD-UHFFFAOYSA-N 497.580 3.550 0 40 JHAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)c2cc1C 8845857 ABXWKYLHDICZDW-UHFFFAOYSA-N 455.517 3.919 0 40 JHAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)NC[C@H]3CCCO3)nn2)s1 8875897 JMJBRFTUCOPSDW-OAHLLOKOSA-N 456.593 3.971 0 40 JHAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1 9015162 LPYVVWWXLLYVCA-UHFFFAOYSA-N 467.529 3.649 0 40 JHAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)C2=O)cc1 9056674 OEDFEQBGQKZJEI-AJTFRIOCSA-N 455.514 3.929 0 40 JHAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9127978 BOAFCWYSLACYFG-UHFFFAOYSA-N 487.603 3.627 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)o1 9336619 RZDQCSQWMAUYAW-KRWDZBQOSA-N 453.520 3.972 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)n1 9379078 ZBOWQVKCHZHKGO-RUZDIDTESA-N 453.506 3.626 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@H]3COc4ccccc4O3)o2)cc1 9427994 VEMUVVFQSCQHBE-OAQYLSRUSA-N 492.513 3.660 0 40 JHAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)SC(C(=O)OCC)=C(C)N2C 9430980 QVIRFJFGGVTJMH-SFHVURJKSA-N 486.413 3.963 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(C)nc3-c3ccccc3)CC2)cc1 9450056 ZMOONURZIUFDLX-UHFFFAOYSA-N 455.605 3.964 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4cccc(C)c4)c3n2)c(OC)c1 9522420 QXDXRJAGCOWCFC-UHFFFAOYSA-N 451.508 3.578 0 40 JHAB O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nnc(Cc2c(F)cccc2Cl)o1 9561242 GWYKZPHDWSPQTR-UHFFFAOYSA-N 475.927 3.534 0 40 JHAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1cc(F)ccc1F 9569065 UYUKJXCIOQXAPT-UHFFFAOYSA-N 461.881 3.687 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCCCC2)cc1 9690903 SVKNAQPONJLOPM-UNMCSNQZSA-N 491.679 3.501 0 40 JHAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9749035 DSJOANYHMVCQQK-QFIPXVFZSA-N 471.623 3.608 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N[C@@H]2CCOc3ccccc32)c1 9882161 FMQUXLVYSJSKBG-OAQYLSRUSA-N 480.542 3.902 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCc3nnc4n(C)c(=O)c5ccccc5n34)cc12 9957760 XQWDPBBUDXACCG-UHFFFAOYSA-N 488.504 3.786 0 40 JHAB CC[C@H](c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1Cc1ccccc1)N(C)C 10022304 JVHQYOVAWAHRND-OAQYLSRUSA-N 480.638 3.878 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 10209687 AYFNYZLYHVVVIU-HNNXBMFYSA-N 460.577 3.753 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(Cl)c12 10220423 PVCHLGYZMGZDHB-UHFFFAOYSA-N 467.888 3.713 0 40 JHAB COc1ccc(F)cc1C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 11223151 HNDTXWFPZJMRID-UHFFFAOYSA-N 477.554 3.758 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)COc3cc(Cl)ccc3Cl)CC2)c(F)c1 11280694 BKIFFOHZAQVWCE-UHFFFAOYSA-N 483.323 3.606 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3OC)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996880 SBSTVRCFOOHHEB-INIZCTEOSA-N 475.954 3.833 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(c4ccc(OC)c(Cl)c4)C3)o2)cc1 12415088 KDYVJDCAQXQIQB-CYBMUJFWSA-N 488.953 3.992 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478118 TUHYMKPXMABOSD-OAQYLSRUSA-N 480.500 3.663 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1C 12486205 VHLAYTAJJBFZFY-GJZUVCINSA-N 489.572 3.696 0 40 JHAB COc1ccc(-n2c(C)nnc2SCC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1 12533122 UPOSXNHEUIPBTN-UHFFFAOYSA-N 462.579 3.795 0 40 JHAB CC[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)CCO1 12630992 GYZMBRZRTNHAAW-QGZVFWFLSA-N 483.384 3.510 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@H](c2ccco2)N(C)C)c1 12691343 ZOXYXDPPZKSVCW-DNVCBOLYSA-N 498.443 3.638 0 40 JHAB CCN(CC)Cc1nc(-n2nnc(-c3ccc(OC)c(OC)c3)n2)c2c(C)c(C)sc2n1 12755128 GMMOJBFWFJCKBB-UHFFFAOYSA-N 453.572 3.810 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN(Cc1ccco1)Cc1cccs1 12818164 HSWQZHZJCMLIBL-UHFFFAOYSA-N 473.620 3.573 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN([C@H](C)c2nc3ccccc3c(=O)[nH]2)CC1 12887762 SDSWTEATNUFFNG-LJQANCHMSA-N 482.650 3.905 0 40 JHAB CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCc3sccc3[C@@H]2c2cccs2)ccc1OC 12991133 NWUCKUBPRBYXDK-XOPAWIAISA-N 474.629 3.914 0 40 JHAB COc1cc(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc(OC)c1OC 13095752 CNJLEWRHTBFQMH-UHFFFAOYSA-N 476.595 3.767 0 40 JHAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3CCN(c4ncccn4)CC3)nc12 13120847 MSTXFUGOSBCLFG-UHFFFAOYSA-N 458.591 3.750 0 40 JHAB CC(=O)N1CCN(C(=O)CSc2nc(C3CCCCC3)n(-c3ccccc3Cl)n2)CC1 13130918 XHHBSNVAOJCRGK-UHFFFAOYSA-N 462.019 3.751 0 40 JHAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C 13505844 VRPDJYPMUWMJLX-CJFMBICVSA-N 484.597 3.675 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1OC 13567279 CWKOBTNMFGKAEU-INIZCTEOSA-N 467.547 3.871 0 40 JHAB COc1cccc(N2CCN(C(=O)Cc3csc(-c4cc(OC)c(OC)c(OC)c4)n3)CC2)c1 13690821 CESVJCDLHNVPNC-UHFFFAOYSA-N 483.590 3.736 0 40 JHAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccc(CN2CCCC2=O)c1 14190189 HBXRLBAXGIWGMP-UHFFFAOYSA-N 461.518 3.692 0 40 JHAB COc1ccc(C)cc1NC(=O)c1ccc2c(=O)c(S(=O)(=O)c3ccccc3)c(O)[nH]c2c1 15934812 JWMGIVIKNRKFLA-UHFFFAOYSA-N 464.499 3.636 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1OC 16960036 KIQSGXXNOUBREG-UHFFFAOYSA-N 494.616 3.708 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C 18079128 KEGGMTHGTPRMSH-UHFFFAOYSA-N 458.868 3.838 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1Cl 20017477 SJVLTOIHKLBQGW-UHFFFAOYSA-N 454.951 3.595 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1 20452053 OLGXAUDTBVJCML-UHFFFAOYSA-N 465.575 3.880 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cc(OC)c(OC)c(OC)c2)n2c1nc1ccccc12 20638303 AIVUMHNKDQSQME-VXKWHMMOSA-N 481.549 3.978 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)N2CCOCC2)cc1 20926779 YENPPCRTAAPSBX-OAQYLSRUSA-N 454.958 3.646 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)Nc1ccc2c(c1)OCCO2 21543363 PCNCILAKOIIPEW-JOCHJYFZSA-N 459.454 3.708 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1 21899600 BHPUDUSJWYIKEU-UHFFFAOYSA-N 453.568 3.511 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O 22697599 TTWKIUHTZJSJCY-SANMLTNESA-N 481.568 3.568 0 40 JHAB COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22714099 CQZKJJGFPUQWBT-UHFFFAOYSA-N 498.558 3.928 0 40 JHAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 24611129 QEZNLJQTEYPCAD-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB Cc1cc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1 24835996 IOFPLUPLQMBPFY-FQEVSTJZSA-N 461.547 3.656 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccnn3Cc3ccc(Br)cc3)CC2=O)cc1 26790335 WMKGDCRPPVDIOE-KRWDZBQOSA-N 453.340 3.994 0 40 JHAB COc1ccc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 26810140 VBKDEZCFRHHZOP-UHFFFAOYSA-N 497.504 3.541 0 40 JHAB COc1cc(OC)nc(NC(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCCC2)n1 29893875 DFQNFVMEXFZKBO-UHFFFAOYSA-N 470.551 3.778 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1C 32640297 IDPDSQBANROMQX-MOPGFXCFSA-N 464.012 3.670 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325582 RENYPVQOYLGPPR-QFIPXVFZSA-N 499.036 3.834 0 40 JHAB CN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 35414348 CDTZLCAVPBLFMT-NRFANRHFSA-N 475.936 3.979 0 40 JHAB COCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)N[C@H]1c1c(F)cccc1Cl 39996833 RZSVWDNRXKAMJW-HXUWFJFHSA-N 476.888 3.907 0 40 JHAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 40011894 MHAFYYOERXHWCO-DLBZAZTESA-N 476.624 3.746 0 40 JHAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C(F)(F)F)c1 40142756 AULTUNRGAVXGDG-UHFFFAOYSA-N 498.571 3.738 0 40 JHAB COCc1nn2c(ncc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(F)cc1 40397140 UAHBCXOTESATCD-QFIPXVFZSA-N 472.476 3.865 0 40 JHAB COc1cccc(N2CCN(C(=O)CCn3nc(-c4ccc(C(C)C)cc4)ccc3=O)CC2)c1 41253379 ATMMQNVIWSAATB-UHFFFAOYSA-N 460.578 3.781 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44901480 IZLXTOGCALNMHG-XMMPIXPASA-N 472.651 3.809 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3cccc(C)c3)c2)c2c(c1=O)CCCC2 46027874 RCNGITNLLUATFT-UHFFFAOYSA-N 467.591 3.605 0 40 JHAB COc1ccc(CNC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)cc1 49421738 GBWREUJMUAIEQE-UHFFFAOYSA-N 487.541 3.808 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccccc3)CC2)c(C)c1 56896331 UCRLWRIXZNOJLU-VWLOTQADSA-N 464.635 3.849 0 40 JHAB COc1cc(NC(=S)NC(=O)c2ccc3nsnc3c2)ccc1NC(=O)c1ccco1 57315945 VWFBVSOEXNWNLH-UHFFFAOYSA-N 453.505 3.672 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccccc2)cc1OC 59435413 AAFVWDNVNPFSAJ-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccccc3C(F)(F)F)c2C)c1 67323427 RXDLUGAMMXPVSX-UHFFFAOYSA-N 463.416 3.514 0 40 JHAB CCCOC(=O)c1ccc(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)cc1 100984257 WWACTHJAZSHDFP-HYFKJDSOSA-N 498.579 3.856 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 138508314 CGPZQMXUSNJFOX-UHFFFAOYSA-N 466.412 3.783 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223206187 AFVOUTHJZMBEDU-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223507028 OKWICRDGDUVKMF-LJQANCHMSA-N 456.583 3.979 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)ccc1Cl 223615749 POPNPDBNKXQUQS-UHFFFAOYSA-N 456.307 3.651 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224212123 HYDOHLKKCZSICP-RUZDIDTESA-N 499.677 3.936 0 40 JHAB Cc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3C)s1)CC(C)(C)O2 224214566 XLPWJVHPGPAXSB-KRWDZBQOSA-N 472.592 3.988 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225037284 KJPDZIRVALAYBN-QGZVFWFLSA-N 472.592 3.988 0 40 JHAB CC[C@@H]1CCCCN1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 225207612 BCERAAFVYZYZTA-JOCHJYFZSA-N 479.687 3.573 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@@H](CC(=O)O)c1ccc(Cl)cc1 225230739 IJJCPNLTEWKQJV-KRWDZBQOSA-N 498.026 3.636 0 40 JHAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(C)c1 225265376 RFLJRRZLYFSIAE-ZEQRLZLVSA-N 479.606 3.600 0 40 JHAB CCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)s1 225363395 KRYRGNJBXDDNAN-UHFFFAOYSA-N 495.627 3.855 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225491619 MVNYZVHCORSZHG-OAHLLOKOSA-N 463.372 3.562 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccc(Cl)cc3)s2)c1 225814102 JCVCPLKVYRWUSF-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2ccccc2)cc1C 226046103 KTAVESIQKVXFBT-UHFFFAOYSA-N 452.576 3.819 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3F)CC2)cc1Cl 226079675 HNXBDBXZTNKVDI-UHFFFAOYSA-N 454.951 3.547 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260863411 BWVWPTNMRJHRRH-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)cc1 408544809 VHBDIRDBWZOGPT-UHFFFAOYSA-N 491.367 3.858 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408589929 GLTGIYGYSVXODL-SANMLTNESA-N 491.657 3.850 0 40 JHAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1ccc(Cl)cc1 408615333 PAFQILUBXXRDMF-MRXNPFEDSA-N 467.909 3.620 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2c(Cl)cccc2Cl)cc1 408620021 ISFFXAQKTPOWFU-UHFFFAOYSA-N 495.432 3.896 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)CC1=O 408642685 PLHLQPUEAQJMCY-XGVDLCCFSA-N 496.563 3.759 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1C 408646024 OBQZHJDTPOBFSZ-UHFFFAOYSA-N 468.369 3.720 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(CC)cccc3CC)CC2=O)cc1 408652716 GYONTCMRQRXYPD-OAQYLSRUSA-N 480.561 3.913 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c(C)c2)CC1=O 408654567 GBHHIESITZAGLH-TWQKFESNSA-N 488.540 3.664 0 40 JHAB CN(Cc1ccc(OCC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O 408705570 ITKVAXYHKWTINM-UHFFFAOYSA-N 491.462 3.813 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@H]1c1ccccc1OCC 408738935 QFZWSBSIOQAYJQ-FOOJEKODSA-N 492.597 3.596 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(Cl)c1 408920602 JYBIJZCQJFPJDB-UHFFFAOYSA-N 493.994 3.546 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(=O)O 409159037 YWEYPGXVQXHACF-GIJQJNRQSA-N 490.921 3.877 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 409168456 MOVQTCWLIXTTFE-OAHLLOKOSA-N 488.013 3.845 0 40 JHAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O 409345465 IPVBOYYXMXZOBG-YBEGLDIGSA-N 494.310 3.975 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 409358223 KUVLICACBSLYRF-UHFFFAOYSA-N 481.578 3.601 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1C 409410555 NYUVVCJNGISPRV-UHFFFAOYSA-N 486.521 3.763 0 40 JHAB C[C@@]1(c2ccc(CNc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)cc2)NC(=O)NC1=O 523181133 XZOWKOYJUNCNTI-VWLOTQADSA-N 485.573 3.694 0 40 JHAB C[C]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21 1560407477 CNEUJXVPDDCBBL-UHFFFAOYSA-N 457.558 3.728 0 40 JHAB Cn1c(CN2CCC[C@@]3(C[C@@H](O)[C@H](c4ccccc4)N(CC4CC4)C3=O)C2)nc2ccccc21 2037879004 AQGQDBIHFSDZNZ-MAARLIENSA-N 458.606 3.900 0 40 JHAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(OC)c1OC 1004036 KGNROINWYFINEP-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCN(c4ccccc4F)CC3)n21 1368675 NYSAWHCECRRRJW-UHFFFAOYSA-N 451.571 3.816 0 40 JHAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 2606497 MEWXQWZHIWONTL-SFHVURJKSA-N 462.424 3.898 0 40 JHAB Cc1nnc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)n(N)c1=O 2626607 MNBRQICOMSFYBV-UHFFFAOYSA-N 499.021 3.763 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(N2CCOCC2)cc1 3372522 DIAXSQJOKQWRKO-UHFFFAOYSA-N 476.558 3.605 0 40 JHAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3397566 BEXXANBZEPTGLF-UHFFFAOYSA-N 491.521 3.997 0 40 JHAB Cc1cc(C)n(CCc2nc3c4ccccc4n(CC(=O)Nc4ccc(Cl)cc4F)c(=O)n3n2)n1 4077353 NWIVJYAJKKEXDC-UHFFFAOYSA-N 493.930 3.531 0 40 JHAB O=C1O[C@H]2[C@H](c3cc(Br)ccc31)c1sc(=O)n(-c3ccccc3)c1S[C@H]2C(=O)O 4124470 OREZDCBPAATILW-OFQRWUPVSA-N 490.356 3.891 0 40 JHAB O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCC(=O)c1ccc(Br)cc1 4207980 DGPCGXMWMODHKU-UHFFFAOYSA-N 471.090 3.778 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)C1CCC(C)CC1)C(=O)NCCCN1CCN(c2ccccc2F)CC1 4762772 INDJOAMIQUHIKA-JSXIUCTPSA-N 474.665 3.811 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1 6279876 UUHAUDZRDFTNOI-FQEVSTJZSA-N 485.592 3.781 0 40 JHAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc12 8877270 VZXXKDXPNLDDQT-QUCCMNQESA-N 462.546 3.630 0 40 JHAB biogenic CCCCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)ccc1c23 8879510 WSVZFZJVKKSCFW-UHFFFAOYSA-N 493.585 3.873 0 40 JHAB COc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4nc(C)cs4)cc3C2=O)cc1OC 8906961 UJEJHZLOVWITNI-UHFFFAOYSA-N 451.504 3.560 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(-n2cncn2)cc1 8943793 KSGVKDIRAJVFLJ-SFHVURJKSA-N 473.558 3.510 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1 9083353 AHFHOAFNXHOGMZ-UHFFFAOYSA-N 493.585 3.529 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc(Cl)cn3)CC2=O)cc1 9095629 GDSINADPFMUPEU-MRXNPFEDSA-N 479.002 3.537 0 40 JHAB CCn1c(SCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)nnc1-c1ccccc1O 9096076 DDYJVSOOCUCIER-UHFFFAOYSA-N 468.564 3.970 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nncn1-c1ccccc1 9127578 AQZCNJWSSFTMOS-UHFFFAOYSA-N 483.594 3.632 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)cc1 9245776 YGDCCRRRCRMIHS-UHFFFAOYSA-N 462.897 3.893 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1N1CCOCC1 9285232 OCVYQMGOOORVND-UHFFFAOYSA-N 485.537 3.724 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1 9327616 AFKVNOYDOUVDIR-OAHLLOKOSA-N 464.551 3.586 0 40 JHAB CCCCCn1nc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc2c1=O 9377100 NCMNWXFWKUFQRY-UHFFFAOYSA-N 459.550 3.707 0 40 JHAB CC[C@@H](Sc1nc2nccnc2c(=O)n1Cc1ccccc1)C(=O)Nc1cccc(OC)c1 9405107 OVAAHALPEIOZAH-LJQANCHMSA-N 461.547 3.753 0 40 JHAB COc1ccc(CNC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccc(Cl)cc4)c(=O)[nH]c3c2)cc1 9429634 UUPOJJDGGGMKFC-UHFFFAOYSA-N 498.944 3.659 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccc(O)cc2)CC1 9467802 OLMRSRJOQSVIGH-UHFFFAOYSA-N 478.014 3.573 0 40 JHAB CN1CCN(c2ccc(Cl)cc2NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1 9469748 ZJAAKDCPAJSKCY-UHFFFAOYSA-N 487.025 3.504 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3C2=O)no1 9525998 ODDQMYDGUPJEKM-UHFFFAOYSA-N 473.363 3.598 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 9601291 DHIYDMTWXPCFPI-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CN(CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)[C@@H]1CCS(=O)(=O)C1 9665929 KEYDGNYRYHMPLP-MRXNPFEDSA-N 496.054 3.590 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)ccc21 9669848 QIHTXEJAMPVXFI-UHFFFAOYSA-N 468.604 3.501 0 40 JHAB CC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1 9670137 HNDZBHPDYCPNSB-OAHLLOKOSA-N 451.976 3.506 0 40 JHAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9730125 UUIRALNZWWDQMH-MRXNPFEDSA-N 498.634 3.579 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9740895 WHCBNSVKICXLCH-FQEVSTJZSA-N 469.968 3.825 0 40 JHAB Cc1cccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)CC2)c1C 9885639 AXCUSDRFZUONSN-UHFFFAOYSA-N 458.591 3.873 0 40 JHAB C[C@H](O)Cn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2ccc(Br)cc2c1=O 9949026 DWIKYKXYHDFHJD-UONOGXRCSA-N 488.407 3.610 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(SCCN3C(=O)c4ccccc4C3=O)nnc12 10266676 ZSJSTWZRKUWGLL-UHFFFAOYSA-N 461.547 3.623 0 40 JHAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1sccc1S(=O)(=O)N1CCCCC1 10569479 SLJGNLWRIJAFBJ-UHFFFAOYSA-N 490.647 3.561 0 40 JHAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 10614360 XRZZVSOLAULHDX-KRWDZBQOSA-N 471.604 3.698 0 40 JHAB COc1cccc(CNC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 11696139 YKCWJVSXRURCSA-HXUWFJFHSA-N 490.585 3.705 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)NCc1ccccc1Cl 12140734 BZSHQDOWVGABSI-UHFFFAOYSA-N 459.889 3.868 0 40 JHAB COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)c1cc(OC)c(OC)c(OC)c1 12494050 NMPMOJVPFTYYCE-UHFFFAOYSA-N 488.924 3.932 0 40 JHAB O=C(C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(N2CCOCC2)cc1 12539779 LFJYDEXREKIDLI-HXUWFJFHSA-N 451.470 3.912 0 40 JHAB Cc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N(C)C 12647912 SWYNFXRQPGQOGO-UHFFFAOYSA-N 466.559 3.637 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1ccc(-c2ccccc2)o1 12745855 YPSXUHGAEDSYJY-FQEVSTJZSA-N 455.580 3.711 0 40 JHAB Cc1ccc(NC(=O)COc2ccccc2Br)cc1S(=O)(=O)N1CCCCC1 12822040 MUYJHPJILXCGHK-UHFFFAOYSA-N 467.385 3.950 0 40 JHAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031336 QRRISKIMTURJOQ-SANMLTNESA-N 489.576 3.965 0 40 JHAB COc1cc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 13503939 JYTIEEMQUARQOL-DEOSSOPVSA-N 496.587 3.865 0 40 JHAB CCOc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 13613320 APOQQNXAPLYBEF-XMMPIXPASA-N 466.559 3.666 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 14241717 XTXQRTHQIIZFNY-HHHXNRCGSA-N 457.530 3.537 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3c(F)cccc3Cl)N(C)C)CC2)c(C)c1 16259232 RQPUZFXUZBKYOR-OAQYLSRUSA-N 496.048 3.916 0 40 JHAB Cc1ccc(S(=O)(=O)NC2CC(C)(C)N(S(=O)(=O)c3ccc(C)cc3)C(C)(C)C2)cc1 16310322 BJAMWVBQXFJECV-UHFFFAOYSA-N 464.653 3.992 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011868 GOFSRJHWMIROBK-UHFFFAOYSA-N 459.897 3.981 0 40 JHAB Cc1cc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(C)n1Cc1ccco1 18105239 URBKYNQTSZVIMJ-UHFFFAOYSA-N 454.958 3.796 0 40 JHAB CCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)cc1 18128541 MXHQPHGABQVMMO-IBGZPJMESA-N 463.365 3.678 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 18151117 DLJDDCGBYFAISP-UHFFFAOYSA-N 488.949 3.721 0 40 JHAB CCN1CCc2nc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)sc2C1 21295648 WSDLZZCLTBSBJR-UHFFFAOYSA-N 456.641 3.998 0 40 JHAB COc1ccc(CN2CCN([C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1F 22919172 ZDCPHPKEQUJUJA-HXUWFJFHSA-N 454.590 3.969 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1 23956075 AGJKHGUHTHPUBG-UHFFFAOYSA-N 493.629 3.664 0 40 JHAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)CCc2nnc(-c3ccsc3)o2)CC1 24819296 NASCRFWSFLXZDI-MRXNPFEDSA-N 464.551 3.686 0 40 JHAB C[C@@H](C(=O)NCc1ccccc1-n1ccnc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 30853961 KPOPRJMZONEIPI-AWEZNQCLSA-N 467.378 3.650 0 40 JHAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 32889411 GXSPJQXQKHEYSF-QHCPKHFHSA-N 465.550 3.725 0 40 JHAB O=C(OCC(=O)N1CCCC1=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 33668349 FBRDQFAJUNYPPY-ATVHPVEESA-N 470.481 3.756 0 40 JHAB O=C(O)c1ccc2c([C@@H](C(=O)O)N3CCCN(c4ncccn4)CC3)cn(Cc3ccccc3)c2c1 36355052 RKEOZXLPFHMUMW-DEOSSOPVSA-N 485.544 3.516 0 40 JHAB Cc1ccc(N2CCN([C@H](C(=O)O)c3cn(CCC(=O)O)c4cc(F)ccc34)CC2)c(C)c1 36359732 IBCLAXZVAKBCQV-DEOSSOPVSA-N 453.514 3.820 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)Nc1ccc(NC(C)=O)cc1 36579890 ALDPOLDRPUBIDH-UGKGYDQZSA-N 455.536 3.649 0 40 JHAB COc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCc4cc(OC)ccc4OC)s3)c2C)cc1 38655001 IWGPPXLKIVGHCI-UHFFFAOYSA-N 479.562 3.963 0 40 JHAB O=C(NCCSCc1ccccc1Cl)c1ccc(CS(=O)(=O)N2CCCC2)cc1 38753593 VTJHZYWSNVAKER-UHFFFAOYSA-N 453.029 3.929 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc(CN3CCCCC3)c1)O2 38831928 DHWPPZZPYVNSRV-VWLOTQADSA-N 499.677 3.813 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(N4CCOC4=O)cc3)ccc2OC)cc1 40093886 YLONISJRYVICMB-UHFFFAOYSA-N 497.529 3.714 0 40 JHAB Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)n1 48289316 WZUUBWHDMXPOQA-UHFFFAOYSA-N 484.384 3.663 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c(OC)c1 64985702 NVBVTTHSDMMIRN-JOCHJYFZSA-N 488.949 3.952 0 40 JHAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN(Cc2ccccc2Cl)CC1 101409568 RNJLPOADLZCCMK-UHFFFAOYSA-N 480.008 3.875 0 40 JHAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)NC[C@@H]2CCCO2)c2ccccc12 111673216 FUBQIAVZKPJICF-FVHJOOJJSA-N 474.586 3.541 0 40 JHAB CCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 215726312 GIGIAXNOGXHBMC-RUZDIDTESA-N 463.578 3.912 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(OC(C)C)cc1 216489989 GCJVUEGFKKICIO-UHFFFAOYSA-N 460.596 3.833 0 40 JHAB COc1cccc(OC)c1CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 222559983 GWNPRLBZGSVACN-UHFFFAOYSA-N 468.575 3.574 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2nc3ccccc3s2)N1CCN1CCOCC1 223130458 IGALUBFJHHRXDD-PKTZIBPZSA-N 490.658 3.787 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223793496 ADUDGWGHHMDSLB-SFHVURJKSA-N 494.057 3.612 0 40 JHAB COc1ccc(NC(=O)COc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCCCC1 224249832 SUMSPSHAFPDULL-UHFFFAOYSA-N 458.580 3.766 0 40 JHAB CC(C)Sc1nnc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 224559168 XJAFKYNZQKSBJV-UHFFFAOYSA-N 455.414 3.750 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1OC 224566733 UMIQIOCWGUSRPK-JOCHJYFZSA-N 454.567 3.949 0 40 JHAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C 224706678 DXDDIZNJXCIABD-INIZCTEOSA-N 463.372 3.778 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1 224740309 LELUGKCCHCEPGO-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1OC 224774223 HOVKKBLFQUAIRD-UHFFFAOYSA-N 454.976 3.528 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1 224982978 RTAJKCNAFSJDHV-UHFFFAOYSA-N 495.601 3.756 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225042317 LQVRBANTDTXPKB-UXHICEINSA-N 463.578 3.703 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)ccc21 225105924 FDTCOAARIBQNTM-UHFFFAOYSA-N 494.038 3.917 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1 225182806 INUSAFNARVGLPE-UHFFFAOYSA-N 489.619 3.692 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 225594926 MTCNGZGOYUFNAX-PGRDOPGGSA-N 494.057 3.828 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 225695261 HWYGNUQFHTUPCP-UHFFFAOYSA-N 471.526 3.613 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225870038 MNKPYVICZKITCL-YOEHRIQHSA-N 454.976 3.779 0 40 JHAB COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)C1 257216644 CVMRTXWHVSMORJ-JOCHJYFZSA-N 454.586 3.917 0 40 JHAB Cc1c(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)sc2ncn(C)c(=O)c12 257224686 FCWNUEWITWTQCG-QGZVFWFLSA-N 452.511 3.999 0 40 JHAB CC(=O)N1CCN(C(=O)c2ccccc2CN2CCCC2)C[C@H](Cc2ccc3ncccc3c2)C1 257232484 GLBHVMZUHUQLLO-XMMPIXPASA-N 470.617 3.994 0 40 JHAB O=C(CCn1nc(O)ccc1=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257237522 HGXBWYCKTHMGBB-KRWDZBQOSA-N 461.444 3.502 0 40 JHAB O=C1CC2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)[C@H](c2ccc(F)cc2)CN1 257324283 WNZBQVAMELXZBC-QFIPXVFZSA-N 468.544 3.926 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 260886043 CQTAJPLIVLGGDP-RUZDIDTESA-N 480.586 3.763 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261017016 VORCEJDKGLDHIN-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC)cc2)CC1 408559585 MRFVTAAZCGLIDS-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)CC1 408616614 AJQHZUBXISGCLE-UHFFFAOYSA-N 464.971 3.865 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)c1C 408625674 WTRJBKWIVAXBST-UHFFFAOYSA-N 495.620 3.982 0 40 JHAB CCOC(=O)COc1ccccc1/C=C(\Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)O 408631801 GKZUMWMEHQRKSG-ODLFYWEKSA-N 485.518 3.649 0 40 JHAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408656506 SSOTVQQYEAUNLN-WGMOTNOQSA-N 450.922 4.000 0 40 JHAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1 409051911 DAUSBYOHNUNQIR-UHFFFAOYSA-N 486.012 3.867 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c1 409378159 MWDJIWOEAUOYHH-UHFFFAOYSA-N 497.592 3.971 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCNc1ccnc2cc(Cl)ccc12 524730688 SSQFAQZIIXRYTK-FKRCVWNDSA-N 464.953 3.916 0 40 JHAB biogenic COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@H](c2ccco2)N(C)C)cc1 604404492 HUIMRQWEODXQQT-LJQANCHMSA-N 450.491 3.925 0 40 JHAB biogenic O=C(CCc1ccccc1F)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 2055784411 WEEILQCWCSEXFM-UFHPHHKVSA-N 473.548 3.577 0 40 JHAB O=C(c1ccc(Cl)cc1Cl)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21 1088405 OQZXEURWAYQRTK-UHFFFAOYSA-N 455.319 3.764 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)NC3(C(F)(F)F)Oc4ccccc4O3)sc2c1 1098057 DGHHGDUZJUECKT-UHFFFAOYSA-N 459.427 3.509 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1C 1102697 RBQGJFYKRNLELX-UHFFFAOYSA-N 475.597 3.864 0 40 JHAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373055 VJHONGRBONHFOB-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n[nH]2)c(O)c1 2226236 SMVUWMRIRDJORT-INIZCTEOSA-N 454.552 3.906 0 40 JHAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1-c1cccc(F)c1 2291623 RFBLJJQSKNYFHL-UHFFFAOYSA-N 455.449 3.954 0 40 JHAB COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3OC)c3nc4ccccc4nc32)cc1 2377981 RYTOCVVFUPZGOU-UHFFFAOYSA-N 462.531 3.820 0 40 JHAB O=S(=O)(Nc1cccnc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(F)(F)F 3104277 NPYGGRYJONIHJU-UHFFFAOYSA-N 489.829 3.737 0 40 JHAB CCOC(=O)c1sc2nc(COC(=O)CCCOc3ccc(C(C)=O)cc3)[nH]c(=O)c2c1C 3291395 FUFHTTYYAYAGCB-UHFFFAOYSA-N 472.519 3.575 0 40 JHAB c1ccc(-n2nnnc2Sc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)cc1 3343168 ABCOAMROESOQPZ-FQEVSTJZSA-N 455.503 3.907 0 40 JHAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)NC(=O)Nc1ccc2c(c1)OCCO2 3352011 UTZKVNHDNZDVRF-UHFFFAOYSA-N 460.562 3.875 0 40 JHAB O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 3355068 UPPHRUGANURCDU-FPYGCLRLSA-N 487.778 3.788 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccc(F)cc1 3435026 FXACAMHCTZRQAY-MSOLQXFVSA-N 476.570 3.731 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1Cl 4121684 OWRCIEXYPNWDQZ-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB COCCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6444185 CORFALSBYYNBQV-UHFFFAOYSA-N 481.618 3.563 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NCc1ccco1)OCO3 6445922 SLOZMJRMMVBGLR-UHFFFAOYSA-N 453.545 3.988 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1 6512004 DUCFGGQCYNLFLZ-UHFFFAOYSA-N 486.619 3.839 0 40 JHAB O=C([C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCOCC1 8766576 YXVMHMAUCDMCID-GOSISDBHSA-N 451.954 3.924 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cccs2)cc1 8939025 INRRYEBHWVETMV-UHFFFAOYSA-N 468.622 3.763 0 40 JHAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@@H]3CCCO3)c2C)no1 9253541 MQPHUGDYXCVURR-ZJVMWOEPSA-N 487.560 3.848 0 40 JHAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263807 KVNIZAQERPXJDH-UHFFFAOYSA-N 452.536 3.732 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9302414 AVBRISUTNJGIQC-UHFFFAOYSA-N 471.602 3.795 0 40 JHAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)C1CCN(C(=O)c2cccs2)CC1 9337395 WYXICNPGGLTPOR-UHFFFAOYSA-N 481.574 3.869 0 40 JHAB Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c1 9518951 FRJNJBPIGJAIKQ-UHFFFAOYSA-N 494.393 3.866 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(NC(=O)CCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9630947 LTTZTRMQSBEGQO-UHFFFAOYSA-N 490.585 3.857 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCCN1C(=O)c2ccccc2C1=O 9634665 SHTMPJAUILZTFW-GOSISDBHSA-N 495.384 3.684 0 40 JHAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(C)n1C[C@@H]1CCCO1 9724104 WYBRASMFXSXHKW-QFIPXVFZSA-N 495.649 3.735 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1C 9731030 NHEURCRIHNEODB-UHFFFAOYSA-N 481.500 3.970 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)n2)cc1F 9803024 UTIJVSNPZARURY-GFCCVEGCSA-N 461.540 3.921 0 40 JHAB CCCN(CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)Cc1nnc(-c2cccs2)o1 9870483 NYBZABKCEUOZST-UHFFFAOYSA-N 459.597 3.688 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCCc4ccccc43)nnc2N2CCOCC2)cc1 9951756 BALREDRASUAEBA-JOCHJYFZSA-N 463.607 3.698 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9991707 CZFGZTVAXZFSOQ-UHFFFAOYSA-N 476.042 3.653 0 40 JHAB COc1ccc(S(=O)(=O)NCCCc2ccc(Cl)cc2)cc1I 10543403 VOZKWJSOWAFQGM-UHFFFAOYSA-N 465.740 3.864 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)n2C2CC2)CC1 11424357 LQCMWUPBDZOMGF-MRXNPFEDSA-N 454.600 3.705 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n3nc(-c4cccnc4)nc3c3c4c(sc32)CCCC4)cc1 12321239 OUPINGOYEDMTGK-UHFFFAOYSA-N 486.557 3.694 0 40 JHAB Cc1cc(C)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1-c1nc(-c2cccc(Cl)c2)no1 12415525 UOYYVKDZWOJPJY-UHFFFAOYSA-N 492.919 3.881 0 40 JHAB O=C(CN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1)N1CCCCC1 12594545 BYQFREFKZQSYCR-UHFFFAOYSA-N 460.553 3.811 0 40 JHAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)cc2C[C@H]1C 12649935 QZHALRNVPDCGKX-MRXNPFEDSA-N 498.630 3.745 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 12743353 ZXENXSFLPLFBEF-UHFFFAOYSA-N 490.567 3.505 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2ccccc2c1Cl 12786199 DZUBJGURZYXSTD-UHFFFAOYSA-N 466.968 3.837 0 40 JHAB CN1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c2nc3ccccc3nc21 12822675 PMUOWSAXDVXQQK-UHFFFAOYSA-N 485.997 3.554 0 40 JHAB Cc1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc(S(=O)(=O)N(C)C)c1C 12925558 QPWJXBNVCUWKSA-FQEVSTJZSA-N 458.580 3.692 0 40 JHAB Cc1cc(=O)c(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)nn1-c1ccccc1C(F)(F)F 12997983 UWLJHSPUQOEGSU-UHFFFAOYSA-N 484.478 3.726 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 13002695 IYMYLWYISDFUDJ-UHFFFAOYSA-N 492.022 3.981 0 40 JHAB COc1ccc(C)cc1NC(=O)CNC(=O)CSc1nnc([C@@H](C)Oc2ccccc2F)o1 13008087 ALFLSRRVDFVFPT-CQSZACIVSA-N 474.514 3.513 0 40 JHAB O=C(NCCOc1ccccc1)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1 13072491 ZWTSJJUDFOLCGL-UHFFFAOYSA-N 470.616 3.666 0 40 JHAB CCOc1cc2c(cc1CNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)O[C@H](C)C2 13128018 IRZXFTXYKIZVMY-QAPCUYQASA-N 461.605 3.618 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CCCCCC1 13145362 IEQMEHYUHQSMRK-UHFFFAOYSA-N 478.998 3.814 0 40 JHAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13399989 HYIBRJJUXCCGQA-KRWDZBQOSA-N 456.911 3.776 0 40 JHAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC 13504046 DEIBBAAPOROGQK-JOCHJYFZSA-N 484.576 3.505 0 40 JHAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc2ccccc12 13508497 VIYYPABBPWOYDG-SANMLTNESA-N 483.528 3.715 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC 13567395 MEOCWTKBYRJQFB-AWEZNQCLSA-N 471.510 3.701 0 40 JHAB Nc1ccccc1CNC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1Br 13576878 NQJRDXFRLGRPJI-NDENLUEZSA-N 451.324 3.514 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](CCSC)C(=O)O)CC2 13609172 LFPYLMHPWKBJRP-RXVVDRJESA-N 462.543 3.706 0 40 JHAB COc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1 13721847 MLWCRBQUKIDQEW-ROUUACIJSA-N 467.410 3.733 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc2NC1=O 14237382 SSPBBDHJLSYNRF-KBXCAEBGSA-N 497.552 3.713 0 40 JHAB CN(CC(=O)Nc1nc(-c2ccc(Br)cc2)cs1)S(=O)(=O)c1cccs1 14246822 AFIQLWUDUDEIPK-UHFFFAOYSA-N 472.411 3.893 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)S(C)(=O)=O)cc1 15019658 YYADLVBKCCWOGR-UHFFFAOYSA-N 495.630 3.974 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1 15969776 NFNFNIQFJVKXLA-DFIMXKNXSA-N 485.971 3.546 0 40 JHAB biogenic CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(OC(C)C)cc3)co2)s1 16047724 FJFDCQMDBBOKMM-UHFFFAOYSA-N 461.521 3.748 0 40 JHAB COc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCO)cc(OC)c1OC 16752071 VTJYNJPCWARYJK-HXUWFJFHSA-N 473.909 3.708 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1OC 16960034 MXSXLHVAAXJKIO-UHFFFAOYSA-N 488.587 3.646 0 40 JHAB COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 19166009 NREXIMANZDETKW-OAHLLOKOSA-N 474.970 3.891 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccccc1OC 19178963 YZEWDGXKJKYEAK-URXFXBBRSA-N 478.545 3.614 0 40 JHAB O=C(C[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)NCCc1ccccc1 19962041 NCYFPJDROWOMTC-JOCHJYFZSA-N 468.513 3.602 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1OC 20005715 TUZILXDMDAVYDV-QFIPXVFZSA-N 474.623 3.823 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)Nc3ccccc3C(=O)NC3CCCC3)c(C)n2n1 20009605 KHHSSDVZRQIHDA-UHFFFAOYSA-N 452.584 3.707 0 40 JHAB COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCC2(CC1)OCCO2 20220614 PLXHSCRMJXMSLV-UHFFFAOYSA-N 450.944 3.633 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 20489354 BYDWSXGQBCQTHI-UHFFFAOYSA-N 456.539 3.963 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc(C)c1 20801568 PWKUDDAUAZEOHO-SFTDATJTSA-N 488.510 3.542 0 40 JHAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 21409442 AFAFGDUDEVCTHJ-UHFFFAOYSA-N 453.489 3.832 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(C)c1 22227581 YTZJAVWRQHLTMT-UHFFFAOYSA-N 464.653 3.744 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1 22512118 XGKFDXPQMZRTRX-HNNXBMFYSA-N 480.608 3.616 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 22835865 WNIJEJGGCRSTCU-UHFFFAOYSA-N 459.472 3.820 0 40 JHAB CC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 23128279 XORWTMGRUPJBSJ-GOSISDBHSA-N 478.530 3.814 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 23465266 DKAZVABCACDECH-LJQANCHMSA-N 455.511 3.666 0 40 JHAB Cc1sc2ncnc(SCC(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)c2c1C 23935436 DDLJGMKXLMYQEL-UHFFFAOYSA-N 454.621 3.680 0 40 JHAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607353 MUOQDCQJFDYOAJ-UHFFFAOYSA-N 453.029 3.790 0 40 JHAB C[C@@H](Oc1ccc(F)cc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 24957439 KTVHXWXCGDAFTP-QGZVFWFLSA-N 486.521 3.600 0 40 JHAB Cc1nc2ccccc2c(C)c1CC(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1 25160081 PFAISTZSBHFVCD-KRWDZBQOSA-N 454.596 3.886 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCCN(C(C)C)C(C)C 27456667 ZINRWWAOZFVOAN-SFHVURJKSA-N 458.466 3.536 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)CCCn3cnc4c(C)cccc4c3=O)CC2)c(OC)c1 28338221 ZBJAQVLMBWFJMU-UHFFFAOYSA-N 477.561 3.827 0 40 JHAB COc1ccc(CC(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1F 29187996 QVZGIFUPNNTHMQ-UHFFFAOYSA-N 457.527 3.714 0 40 JHAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(OC)cc1 30753092 KBWNPGJRUXREKW-ISKFKSNPSA-N 458.624 3.937 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1 30867768 LAWIHYJWCQWHAI-UHFFFAOYSA-N 482.606 3.684 0 40 JHAB COC(=O)c1c(C(=O)OC)c(-c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)n2c1CCC2 32916026 RTVCLJTVHSANLY-UHFFFAOYSA-N 476.485 3.698 0 40 JHAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1 32966644 HPLVBHGVQMOBDQ-UHFFFAOYSA-N 493.585 3.547 0 40 JHAB O=C1COc2ccc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2N1 32988892 ORUZTORDXWTPJC-UHFFFAOYSA-N 454.836 3.940 0 40 JHAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)c(C)o1 33291817 RFCZZDYACWVJKY-UHFFFAOYSA-N 478.509 3.540 0 40 JHAB CCC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 33532383 DMHZUFIILDYSAI-KRWDZBQOSA-N 453.004 3.887 0 40 JHAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ccc(C)cc3C)CC1)cn2CCC(=O)O 36354795 GPECVVGSBGAIGY-VWLOTQADSA-N 465.550 3.689 0 40 JHAB O=C(CC[C@H]1N=C(O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccc2c(c1)OCO2 36597003 ZTLDEXWJDPPMOJ-GOSISDBHSA-N 468.897 3.636 0 40 JHAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1c(F)cc(Br)cc1Br 36614263 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IFAHPKJYVYFKJP-VXKWHMMOSA-N 472.505 3.506 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2)cc1 144295102 IRJJNIMESDOTPR-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)s1 222637139 XYRDOJYSVFFGLG-UHFFFAOYSA-N 481.452 3.747 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 222875377 RBPCVMQRKKTJAE-IBGZPJMESA-N 491.629 3.541 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222920260 RIERMCSASXPYLX-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COc1ccc(C(=O)N(C)Cc2ccccc2F)cc1S(=O)(=O)NCCc1ccccc1 222927905 UHMFSHVWLAOHIH-UHFFFAOYSA-N 456.539 3.628 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)sc2c1CCCC2 222980329 QWRNLRKMVVUFED-UHFFFAOYSA-N 480.608 3.607 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 223338384 AXYGMGVSASJWBK-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1 223986389 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460.596 3.510 0 40 JHAB COc1cc(OC)c([C@@H]2CCN(C)C[C@H]2OC(C)=O)c(O)c1C(=O)CC(=O)c1ccccc1Cl 253493501 UHNKFJPOIBHQEC-OPAMFIHVSA-N 489.952 3.869 0 40 JHAB Cc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)nc(N2CCOCC2)n1 257321539 WCCCTKGSWPHASE-NRFANRHFSA-N 467.957 3.831 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1F 257335672 YLIUFKDANWYTLZ-SANMLTNESA-N 472.532 3.824 0 40 JHAB CC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccc5nc[nH]c5c4)OCC[C@@]31C2 257340410 ZFYIIBJKTYVSMA-UZRWXBDWSA-N 452.599 3.665 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 408534712 UESPVZFIMWLBRQ-HXUWFJFHSA-N 452.532 3.666 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1F 408594082 RZIGIJCAZRFEMU-LZYBPNLTSA-N 493.285 3.543 0 40 JHAB CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccc1 408609568 PDQAWDCLTPJOAA-IBGZPJMESA-N 493.585 3.673 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408638053 AWUFFXGUVUFCTL-WPUWAKATSA-N 482.536 3.511 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@@H]2C1 408639669 GRCMGEWPMCSCBS-LYZACZEUSA-N 464.493 3.710 0 40 JHAB 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(Br)cc2)cc1 408659282 KLTVCUIVXYAQFU-LHBNDYAWSA-N 499.313 3.592 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)cc1 408672490 VBWCYAVTKZCDOJ-QGZVFWFLSA-N 470.481 3.844 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1 409039986 RZQAOCXIFOIOEC-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c(O)c(OC)c1 409065173 DTZZJGGKNBIZGZ-NVNXTCNLSA-N 467.330 3.855 0 40 JHAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Br)c1OCc1ccc(C(=O)O)cc1 409067488 DXDVXTZUFSFHHU-UHFFFAOYSA-N 493.306 3.854 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1Cl 409121785 XVKLJSFNCSIYDC-UHFFFAOYSA-N 470.422 3.725 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)N1CCc2ccccc2C1 409345542 LZJLDRLMLHTNPX-DHDCSXOGSA-N 494.310 3.505 0 40 JHAB C[C@@]1(c2ccc(CNC(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)cc2)NC(=O)NC1=O 522456980 UXNCSGVLMAJQKC-KCWPFWIISA-N 454.530 3.599 0 40 JHAB Cc1c(C(=O)N[C@@H]2CCCc3nc(-c4ccc(F)cc4)sc32)cnn1-c1ccc(O)nn1 524588857 ZFCBMNUBDRZOKL-MRXNPFEDSA-N 450.499 3.746 0 40 JHAB Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561378 HWUDZTAFKCWWTM-HHHXNRCGSA-N 466.626 3.832 0 40 JHAB CCN1CCN(Cc2ccccc2CNC(=O)N2Cc3ccc(NC(=O)C(F)(F)F)cc3C2)CC1 1124057081 RNPCTCHQAOGWTI-UHFFFAOYSA-N 489.542 3.550 0 40 JHAB COc1cc(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)c1OC 666692 WEXCEFJGLIBTCW-KRWDZBQOSA-N 462.369 3.898 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 903456 GWCPTUXVKIASOA-OAQYLSRUSA-N 466.611 3.576 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)cc2c1 927756 ANOUMYPUODUPSO-UHFFFAOYSA-N 459.554 3.626 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3coc4ccccc4c3=O)cc2)n1 950315 SUJLPYKWGZHYKX-KPKJPENVSA-N 476.514 3.653 0 40 JHAB CN(C)CCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 1224044 UVZSLECNJMPGRR-UHFFFAOYSA-N 475.416 3.785 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 1426222 CUMSURYQCWUPSF-QHCPKHFHSA-N 463.559 3.689 0 40 JHAB O=C1c2ccccc2C(=O)N1CCOc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1 1506668 LZVZBZGYSMYDGZ-UHFFFAOYSA-N 479.492 3.682 0 40 JHAB COc1cc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)ccc1OCCC(C)C 2382415 LKBUFFQURABLGL-STZFKDTASA-N 451.548 3.808 0 40 JHAB CCCCCCOC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2389372 RBHKJRYDDZLERD-UHFFFAOYSA-N 467.551 3.540 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)Cc2ccco2)cc1 2646787 SHOOQMWXURMTSW-UHFFFAOYSA-N 454.548 3.849 0 40 JHAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2cccc(F)c2)cc1 2688402 MJMQWDGRWHBLNY-RWEWTDSWSA-N 451.479 3.927 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCCCCN2C(=O)c3ccccc3C2=O)nc2ccccc21 3421770 OOQRKYNTAGIVQS-UHFFFAOYSA-N 475.545 3.749 0 40 JHAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(=O)[nH]c1=O 3432560 UEACXDDDCVOFKB-UHFFFAOYSA-N 489.001 3.531 0 40 JHAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cccnc1Cl 3590493 ZWBZCWHFYJQADS-UHFFFAOYSA-N 462.922 3.813 0 40 JHAB COc1cc(OC)cc(N2C(=O)N(CC(=O)c3ccc(F)cc3)c3ccccc3S2(=O)=O)c1 8608840 JNNHAYHOYBIQRY-UHFFFAOYSA-N 470.478 3.861 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 9234575 KILSKCGTFVHOFJ-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB O=C(O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382941 KVTHLACMXFJUNX-UHFFFAOYSA-N 466.466 3.888 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1 9439052 BFFXTDWALZYQAT-HNNXBMFYSA-N 486.496 3.900 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)N3CCCC3)CC2)cc1 9465080 BTMWNNLVOZYMNY-HSZRJFAPSA-N 473.639 3.757 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2ccc(OC)cc2)c1 9492513 FMDIFMVTZFLSKV-UHFFFAOYSA-N 459.612 3.897 0 40 JHAB CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 9493231 WKNHPQOJIQNSPJ-MRXNPFEDSA-N 463.563 3.748 0 40 JHAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C[C@H]2CCCO2)cc1 9580941 DTOUORIVBWQMME-HNAYVOBHSA-N 482.562 3.981 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1ccc(Cl)cc1Cl 9674519 JUKALPLQGZRLPF-CVEARBPZSA-N 452.685 3.579 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)C2=O)cc1 9723231 IMMBVENNNHZSSV-MHZLTWQESA-N 486.528 3.662 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)N1CCN(c2ccccn2)CC1 9778398 NEKRSZBJPCVHPS-UHFFFAOYSA-N 488.592 3.968 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 9789269 NVDGZAACOLDKKO-UHFFFAOYSA-N 458.927 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 9794098 YNJHZIPKDSYFPN-MRXNPFEDSA-N 485.635 3.823 0 40 JHAB Cc1sc2ncnc(N[C@@H](C)C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2c1C 9951021 VUOGKELVVSWEER-AWEZNQCLSA-N 481.578 3.715 0 40 JHAB CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 10111022 YBMFCBRPIXMGAU-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB Cc1cccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)c1 10273794 YIQGGJLKBPQODB-DEOSSOPVSA-N 466.946 3.810 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 10545627 AGUKLNKFRSURPW-HNNXBMFYSA-N 460.987 3.923 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1OC 11914677 OGHNUFYAEREFRK-SFHVURJKSA-N 490.965 3.842 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O[C@H](C)C(=O)N2CCCC2)c1C 12566141 REXSPHRVQHNHER-ZJSXRUAMSA-N 498.645 3.590 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 12566894 MSXZLGKICVERJP-QHCPKHFHSA-N 494.020 3.844 0 40 JHAB C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1cccc2ccccc12 12602479 USHKQCJQPOHSKM-KRWDZBQOSA-N 464.591 3.787 0 40 JHAB O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(Cl)cc1C(F)(F)F 12604686 ZWAYCANNFWKETL-UHFFFAOYSA-N 454.879 3.700 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCCc2ccccc21 12610377 PPNFWCHUOZAMBC-UHFFFAOYSA-N 457.596 3.651 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1OCC 12629121 VNAKXWFFSUCDMG-LJQANCHMSA-N 470.595 3.701 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)n1 12697299 MQVCMDJPYXSPGN-AWEZNQCLSA-N 486.454 3.621 0 40 JHAB CCOC(=O)/C=C/c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 12935001 VJKAPOFFCFKPTR-ASJRZHAZSA-N 471.362 3.875 0 40 JHAB CCn1c(CCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 13041378 XTHWSYKTXGBACP-UHFFFAOYSA-N 468.501 3.897 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 13097837 CNIKGNCZZRZQJT-MUUNZHRXSA-N 499.523 3.522 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2oc3ccc(OC)cc3c2C)oc(C)c1C(C)=O 13121256 LLCPHYNHMRYDJV-UHFFFAOYSA-N 457.435 3.826 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCC(c2ccccc2)c2ccccc2)cc1 13129851 GQSFGYZRNFXMBP-UHFFFAOYSA-N 479.602 3.604 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCN(c2ccccc2)CC1 13504207 HOKUQSCZYZNLDG-QHCPKHFHSA-N 450.587 3.747 0 40 JHAB COc1cc(C(=O)O[C@H](C(=O)N(C)C)c2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 14636517 OJOVCUASFNEFKF-DEOSSOPVSA-N 480.492 3.838 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OCC 15966365 XSLCHEHUUABNOP-KRWDZBQOSA-N 478.586 3.901 0 40 JHAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCCn1ccnc1 16031372 DMUZCDMMPKCMTN-LOSJGSFVSA-N 467.573 3.724 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 16309692 MOMCMIGNGBPODX-JOCHJYFZSA-N 454.596 3.890 0 40 JHAB COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16741660 NVQHGTJOLZZFRP-DEOSSOPVSA-N 462.546 3.686 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1 18128558 MUELBZIMMUWNMX-OJJQZRKESA-N 450.494 3.968 0 40 JHAB Cc1cccc(CN2CCN(C(=O)CSc3nnc(COc4ccc(Cl)cc4)n3C)CC2)c1 18781753 PNEMSQXCXAYGGW-UHFFFAOYSA-N 486.041 3.792 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(OC)cc2)cc1 19898778 XCUBYCHNQVIKLV-HSZRJFAPSA-N 487.512 3.868 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1C 22247154 FYGPKUJZQWIPTM-QHCPKHFHSA-N 452.576 3.552 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(F)cc1 22539656 WZMOPPKDPCZOGN-AVRDEDQJSA-N 470.566 3.910 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cccc(OC)c1OC)N1CCN(Cc2ccccc2)CC1 22928811 KLBJMZJGZKDBHV-QHCPKHFHSA-N 464.614 3.743 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c1 24498342 MCKMACXNXVKESS-HNNXBMFYSA-N 458.989 3.991 0 40 JHAB CCc1ccccc1NC(=O)CNC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 24925623 KLCORZLFUHGKRU-KRWDZBQOSA-N 451.470 3.826 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCCC1 26120244 ISOSLTCBCHDRDV-UHFFFAOYSA-N 462.593 3.997 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2cc3c(nc21)CC(C)(C)OC3 27826008 HGNFJMPZXIOLTD-UHFFFAOYSA-N 492.576 3.562 0 40 JHAB COc1ccccc1NC(=O)CCSc1nnc(N2CCOCC2)n1-c1ccccc1C 32871220 ATPUOUHRTNKVAS-UHFFFAOYSA-N 453.568 3.542 0 40 JHAB COc1cc(Nc2nc(SCC(=O)NC[C@@H]3CCCO3)nc3ccccc23)cc(OC)c1 34138654 VTMUJYZNQDKDLG-INIZCTEOSA-N 454.552 3.778 0 40 JHAB COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@H]13)[C@@H](C)C2 36369524 HEAXKDZPAXOEMH-MVQOBTDNSA-N 455.595 3.735 0 40 JHAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)c(Br)cc1OCc1ccccc1Cl 38268190 LZWNQYYAGCGBKB-HNNXBMFYSA-N 463.719 3.866 0 40 JHAB CC(C)S(=O)(=O)c1ccc(CC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1 38668795 IVVCBQWAEBEKMD-UHFFFAOYSA-N 486.594 3.680 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 57314146 RMVYVGNERTZEDH-AWEZNQCLSA-N 466.365 3.938 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H](c1ccco1)N1CCCCC1 58355738 LNNMCMNLFSNRRC-UXHICEINSA-N 459.974 3.890 0 40 JHAB CCOC(=O)c1ccc(N2CCCN(C(=O)Nc3cc(Cl)c(OC)cc3OC)CC2)nc1 58378376 VGPREYOPVSHTKV-UHFFFAOYSA-N 462.934 3.673 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1 61695601 UNYKEYGZQQKWED-UHFFFAOYSA-N 497.599 3.927 0 40 JHAB O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccnc(OCc3ccccc3)c2)CC1 72273015 KLIUUJIMIXARKB-UHFFFAOYSA-N 454.530 3.669 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@@H]3C2=O)cc1 101180136 NRTFNFICVDMJJL-GVAUOCQISA-N 490.512 3.772 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Br)cc1Cl 145525013 UNFGQBCHPPWBCS-AWEZNQCLSA-N 465.731 3.633 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(CC)cc1 218404699 SDXDJTYHBKOFND-PMACEKPBSA-N 464.967 3.955 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222447145 IFYMOJBLMLJUND-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1CCCN1CCOCC1 223340346 ZYNJHCRYWIKLHS-RPBOFIJWSA-N 479.650 3.988 0 40 JHAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 223987050 XSKMAKZUXJIKOZ-LJQANCHMSA-N 460.596 3.986 0 40 JHAB COc1cccc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 224053314 GUAZDDDUDKNVPP-AWEZNQCLSA-N 478.621 3.632 0 40 JHAB COc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 224106965 USGFRQLXFNNWLA-UHFFFAOYSA-N 466.987 3.722 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224121503 MHBFBIRDOMFZJP-NRFANRHFSA-N 487.666 3.513 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224211717 MRMYALMQWFJCLS-XMMPIXPASA-N 485.650 3.627 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCCC3)c(Cl)c2)cc1 224242706 DRYYRDYJUCFQPU-UHFFFAOYSA-N 450.004 3.689 0 40 JHAB CC1(C)C[C@@H](NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1 224247463 UZYVDBWSGXKAFG-LJQANCHMSA-N 452.523 3.930 0 40 JHAB CN(c1ccc(Cl)c(C(=O)NCCCN2CCCCC2)c1)S(=O)(=O)c1ccccc1 224335277 WCRAANTUWUTHHG-UHFFFAOYSA-N 450.004 3.771 0 40 JHAB O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224357735 IKWFPBHUNACVGG-UHFFFAOYSA-N 489.396 3.870 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224529076 XENCKTYEYHELRT-QHCPKHFHSA-N 487.666 3.649 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)cc1 224827910 VQAKDZJBWYEJAD-UHFFFAOYSA-N 461.603 3.674 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 225188881 WLJPGLJKXCHSIH-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225618785 IXJMCPNULUQYHA-UHFFFAOYSA-N 498.985 3.637 0 40 JHAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccccc2Cl)n1 225937075 NKADVKJKKJEKIG-MRXNPFEDSA-N 461.035 3.832 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226017990 JZHOXBIECOXWRQ-UHFFFAOYSA-N 485.993 3.506 0 40 JHAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc3ccc(F)cc3F)[C@@H]2O)cc1 257239478 HPKGAGKVYCBPTL-LGKPFJOYSA-N 478.536 3.879 0 40 JHAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CNC(=O)c3ccccc3)C[C@H]21 257309744 UCFTVFJRJNIFNB-FAFBPMKXSA-N 492.572 3.571 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)C[C@H]3C[C@H]21 257344793 ZYRVMKSHFLVVPJ-ONOGEGBSSA-N 451.519 3.930 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 408548845 MACKPEQLYJETPZ-LZYBPNLTSA-N 465.289 3.647 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(c2ccccc2)CC1 408559737 YEJOLQSHGCRLPS-QHCPKHFHSA-N 463.603 3.589 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)c(OC)c1 408592757 LPAPZMMYEPKPBJ-UHFFFAOYSA-N 468.959 3.596 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(NC(C)=O)cc1)C1CCCCC1 408618145 DAIKANOIYHCBRP-UHFFFAOYSA-N 473.595 3.924 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408654289 BDTZQDMJQACFLE-ZETYIEQMSA-N 496.563 3.964 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)cc1C 408657632 IRRRXYLPFDTOMH-MMEPBXMFSA-N 484.552 3.882 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1C 408662130 MPXUEOPLDIUBER-FHRSFGDESA-N 496.563 3.819 0 40 JHAB CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408700742 LFEPYLPGUVYHCN-UHFFFAOYSA-N 458.609 3.640 0 40 JHAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)c1 409022701 PUPFBPYBBGDNGF-FYJGNVAPSA-N 473.485 3.881 0 40 JHAB CCOc1cc(Cl)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC 409243453 WNLMOLFXBUKMIW-VCHYOVAHSA-N 457.914 3.841 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCc4nc(O)ccc43)CC2)c1C 514773993 OPDCHNVARKMIHH-JOCHJYFZSA-N 471.623 3.615 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]1c1cccc(Br)c1 629113 GKDHPUMFNGEPAS-APWZRJJASA-N 450.329 3.579 0 40 JHAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)N=C1S 664735 KNXGRQXJLDGRTF-YVLHZVERSA-N 475.412 3.905 0 40 JHAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1OC 2692291 FRQFAQPPNGYCTO-UHFFFAOYSA-N 461.503 3.871 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1C 3236601 UCZXJWCIWINTRS-UHFFFAOYSA-N 456.973 3.923 0 40 JHAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)NCC(=O)OC)nc3cc(Cl)ccc3c2=O)cc1 3286981 GZKHDQPGPCFKHM-CQSZACIVSA-N 473.982 3.934 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)COc2cccc(I)c2)cc1 3452521 DMCORLSVRIYWSR-UHFFFAOYSA-N 452.292 3.791 0 40 JHAB C[C@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)C1 6283274 DJPOUMBJJBPFTG-NYHFZMIOSA-N 450.543 3.570 0 40 JHAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2c1 8719979 APVQXRCUDXKJMO-UHFFFAOYSA-N 490.585 3.891 0 40 JHAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1 8721469 UQOAJAYMRUVCAV-UHFFFAOYSA-N 489.642 3.935 0 40 JHAB Cc1cccc(OCCSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)c1 8770166 LPYZWCMCGUVKII-UHFFFAOYSA-N 495.626 3.766 0 40 JHAB CCCn1c(CCC(=O)Nc2cccc(NC(C)=O)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 8778384 OUIGJTWWCAEXSY-UHFFFAOYSA-N 497.621 3.761 0 40 JHAB Cn1nc(CC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c2ccccc2c1=O 8882676 VWFARAWKYGFBBN-UHFFFAOYSA-N 463.541 3.704 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 8915391 CJVTZCPOGOEGIS-DNFVYTGHSA-N 450.947 3.727 0 40 JHAB Cc1nc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3F)C(C)C)n2C)sc1C 8940349 FMZXMJVLBWCORA-QGZVFWFLSA-N 476.603 3.885 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc2)CC1 9157411 ZTEONAQDZKYLQW-HXUWFJFHSA-N 470.639 3.644 0 40 JHAB Cn1nnnc1-c1cccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 9220029 SDMKCYJCJYWOET-UHFFFAOYSA-N 451.352 3.716 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(CN2CCCC2)n1Cc1ccccc1 9254193 RPQUDWAIDUYPQM-LJQANCHMSA-N 490.633 3.778 0 40 JHAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCCc2ccccc21 9302393 NVLNYJRZGCFGAT-UHFFFAOYSA-N 469.998 3.513 0 40 JHAB COc1ccccc1N1C(=S)N(Cc2ccc(Cl)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@@H]21 9341566 MVLYJKXYXBENHW-IRXDYDNUSA-N 457.404 3.775 0 40 JHAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)s2)cc1 9465449 HJWHFECUSKDDSJ-UHFFFAOYSA-N 457.581 3.858 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1OC(F)F 9666544 GPDZJWUNRVSKOT-UHFFFAOYSA-N 464.490 3.798 0 40 JHAB O=C(COc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9669374 XNOPMCQIDDAEFW-MDWZMJQESA-N 455.363 3.517 0 40 JHAB COc1cc(OC)c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 9698526 SNBOJCWIZLMWFT-MRXNPFEDSA-N 459.351 3.802 0 40 JHAB CCCn1c(CCC(=O)Nc2ccc(NC(C)=O)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9731387 RGPBLNUKYAKUBH-UHFFFAOYSA-N 497.621 3.761 0 40 JHAB COc1cc(COC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)ccc1OC(F)F 9746881 PUGIPNVSBRAUDK-UHFFFAOYSA-N 467.446 3.725 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@@H]1c1cccs1 9867041 YNGMPANMDUPCLQ-LJQANCHMSA-N 476.620 3.674 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1 9913268 GSZYCNJLNCVSQG-UHFFFAOYSA-N 452.532 3.626 0 40 JHAB CCCCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccccc21 9925738 GUYISCYOQUHTJY-XMMPIXPASA-N 466.563 3.568 0 40 JHAB Cc1cc(C(=O)NCCCCCc2nc(-c3cccs3)no2)cc(S(=O)(=O)N(C)C)c1C 9930130 YEOJEICNMCSKQS-UHFFFAOYSA-N 476.624 3.808 0 40 JHAB COc1cc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)ccc1OC(F)F 9951711 OGXOKYBILYUKKL-MRXNPFEDSA-N 482.549 3.989 0 40 JHAB CCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nc2sc3c(c2c1=O)CCCC3 9961060 HZEFZSWGIJBBGU-SFHVURJKSA-N 497.642 3.575 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccccc2C#N)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973190 IWFALERZKIFFHG-XZOQPEGZSA-N 486.480 3.649 0 40 JHAB COc1ccccc1[C@H](CNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)N(C)C 10136951 CZFIVPHNCHPGQT-FQEVSTJZSA-N 467.639 3.952 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)cc1 10138938 SZMNVBCEPZRKEN-DEOSSOPVSA-N 469.582 3.992 0 40 JHAB Cc1cc(C)c2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc2c1 10218415 LLORPQIWGIWROY-UHFFFAOYSA-N 457.621 3.816 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1 10815135 DBJQJDWXHLFFEB-UHFFFAOYSA-N 485.544 3.506 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccc(F)cc1 12466956 BFVMTBOPAXURLB-UNOMPAQXSA-N 465.462 3.990 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12594904 WLWASZVHWAQWDS-UHFFFAOYSA-N 494.661 3.972 0 40 JHAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12690012 YTRMPTPBWLEHAE-UHFFFAOYSA-N 472.592 3.566 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1Cc1ccccc1 12773942 AMOUYCHMYZUAGI-UHFFFAOYSA-N 450.560 3.859 0 40 JHAB CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 12780272 SAFXLDQCDICHPZ-KRWDZBQOSA-N 457.379 3.723 0 40 JHAB O=C(CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1ccc(F)c(F)c1 12912107 SKEJYFDFWJXBKR-HXUWFJFHSA-N 482.512 3.604 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCn1cnc2ccccc2c1=O 12914124 RLVDVLIPMQITBV-UHFFFAOYSA-N 466.847 3.556 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)CNC(=O)c3ccccc3Br)n2)s1 12934198 NXQOHHFRUWCDFV-UHFFFAOYSA-N 493.408 3.639 0 40 JHAB C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 12994710 DXOZWTYXWRYBTQ-HNNXBMFYSA-N 480.790 3.653 0 40 JHAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ncc(Cc3ccc(Br)cc3)s1)CS2 13004397 DIFRFRIUXRRHJL-KBXCAEBGSA-N 452.399 3.889 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)CC1 13008634 JECWVBFNMVOVDE-VWLOTQADSA-N 490.604 3.722 0 40 JHAB O=C(OCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13100385 CWLZGANXQCSSTL-UHFFFAOYSA-N 486.373 3.909 0 40 JHAB COc1cc(NC(=O)[C@H]2CN(C(C)=O)c3ccccc3O2)c(OC)cc1NC(=O)c1ccccc1 13102539 MZTXNAPONBQAAV-XMMPIXPASA-N 475.501 3.709 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13150826 DEQOFXZJHXHNDL-QFIPXVFZSA-N 453.470 3.575 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCN(c2ccccc2)CC1 13504208 HOKUQSCZYZNLDG-HSZRJFAPSA-N 450.587 3.747 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)[C@@H](CCSC)N1C(=O)c3ccccc3C1=O)CC2 13592390 WTMGIUJLLWUJMM-MGPUTAFESA-N 468.575 3.567 0 40 JHAB biogenic COc1ccc(CCSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1 13691461 QBCIEWAPCPXBOV-OALUTQOASA-N 454.976 3.805 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)nc2)nc2cc(NC(=O)C[C@@H]3OC(=O)c4ccccc43)ccc21 13693430 XRDPHAFCXJHKSW-FQEVSTJZSA-N 489.919 3.792 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2=O)cc1 13942177 GUESSPQBNSDIRW-DEOSSOPVSA-N 469.585 3.982 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=O)COc4ccc(Br)cc4)cc3)nn12 13954787 FQTNQIPHFALKEP-UHFFFAOYSA-N 472.368 3.873 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC(c1ccccc1)c1ccccc1 14066959 OEABRQCOAPZEHF-UHFFFAOYSA-N 464.587 3.578 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)cc1 14184250 LDENAGSNHTXEKD-VWLOTQADSA-N 479.558 3.766 0 40 JHAB NC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCN(c5ccccc5)CC4)nc23)cc1 15390664 JHNVJBCIXXSDSB-UHFFFAOYSA-N 481.556 3.678 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(CC(C)C)sc4n3)cc2)cc1 15771787 NIPPMNGGLCPIFN-UHFFFAOYSA-N 492.557 3.967 0 40 JHAB Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNC4C5CC6CC(C5)CC4C6)cc3)ccc21 16363895 RKRBNBMVSNBXGG-SAUGEONASA-N 461.606 3.904 0 40 JHAB C[C@@H](c1ccccc1)N(C)C(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 18124493 MAYHVLAWUAOQOK-IBGZPJMESA-N 468.623 3.900 0 40 JHAB COc1cc([C@@H]2CC(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3C2)cc(OC)c1OC 20101835 CDKGPWDVDJYDGJ-SFHVURJKSA-N 474.561 3.742 0 40 JHAB O=C(NCC(F)(F)F)c1cccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)c1 22284370 JUFBJMHLSNDDLM-UHFFFAOYSA-N 466.437 3.798 0 40 JHAB C[C@@H](OC(=O)/C=C/c1c(Cl)nc2sccn12)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 22633228 IBRNPLDLQCUAHG-ORAHPGNNSA-N 498.870 3.998 0 40 JHAB O=C(c1ccco1)N1CCN(C(=O)[C@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)CC1 23142754 XSYZOJSPUPIMLX-IBGZPJMESA-N 479.968 3.591 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 24149447 CDCXKUWPFGOOGV-AWEZNQCLSA-N 454.880 3.611 0 40 JHAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 25906398 QCVOOHTXFMUHMU-UHFFFAOYSA-N 454.573 3.562 0 40 JHAB O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2coc(-c3cccc(Cl)c3)n2)CC1 26923850 XRQTZHKRVVCPCA-UHFFFAOYSA-N 453.898 3.780 0 40 JHAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1nc2ccc(OC(F)(F)F)cc2s1 28842580 OQPXAZDRBCPZII-UHFFFAOYSA-N 478.452 3.690 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)ccc1N1CCCC1=O 30750968 ILDIVISFVSFCGR-UHFFFAOYSA-N 455.580 3.939 0 40 JHAB COc1ccc(C2=NN(C(=O)COC(=O)c3cc(S(C)(=O)=O)ccc3C)[C@@H](c3ccco3)C2)cc1 32721654 WTUBJSCAQFLVIZ-JOCHJYFZSA-N 496.541 3.535 0 40 JHAB O=C(COC(=O)[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)Nc1ccc(Cl)cc1 32922185 AWLZWTPOPVTYGB-INIZCTEOSA-N 456.804 3.773 0 40 JHAB COc1ccc2[nH]cc(CCN3C(=O)[C@@H](CCC(=O)N[C@H](C)CCCC(C)C)N=C3O)c2c1 36596588 QKTWHZYYFNIPTA-VGOFRKELSA-N 456.587 3.955 0 40 JHAB biogenic CN1CC(S(=O)(=O)c2ccccc2)=C[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 39929402 OBEIGWGIISAECN-ZEQRLZLVSA-N 453.585 3.873 0 40 JHAB CCN(CC)[C@H](CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)c1ccccc1 40007706 ZVOMBWHRMLLFFB-OAQYLSRUSA-N 494.455 3.703 0 40 JHAB CCOc1ccc(-c2noc(Cn3c(=O)n(Cc4ccccc4)c(=O)c4sccc43)n2)cc1OC 48985937 JHAVNQAINGKLDX-UHFFFAOYSA-N 490.541 3.779 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)CC1 56907885 KZDCELYNJKPZMV-UHFFFAOYSA-N 480.634 3.563 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)N[C@H](C)CCc2ccccc2)c(=O)c1CCO 67300597 KNYSPFYYAABFIS-QGZVFWFLSA-N 453.970 3.544 0 40 JHAB O=C(NCCc1ncc(-c2ccccc2)[nH]1)c1cccc(S(=O)(=O)NCc2cccs2)c1 69381603 OBPHERGJFGBYBV-UHFFFAOYSA-N 466.588 3.589 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)C3)cc2n1 72341297 LUNFDYZPPXRCOT-DOTOQJQBSA-N 489.498 3.941 0 40 JHAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3C(=O)c3ccc(OC)cc3)Oc3ccccc32)cc1 96111697 SDWXGWAMIJQWLF-UPVQGACJSA-N 458.514 3.913 0 40 JHAB biogenic,in-vitro O=C(C[C@H](c1ccncc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96115195 RLYAVTMMLJUKTQ-LJQANCHMSA-N 472.497 3.647 0 40 JHAB biogenic CCS(=O)(=O)[C@@](Br)(I)C(=O)c1ccc(Br)cc1 96518542 UZSJVYOWGANNLI-JTQLQIEISA-N 495.958 3.550 0 40 JHAB CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C 170020689 XUSKJHCMMWAAHV-SANMLTNESA-N 478.621 3.501 0 40 JHAB investigational CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 222907337 QXWSBBVFYHGKTJ-CQSZACIVSA-N 453.764 3.687 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222971004 SLHWZSNXYRDCIT-HXUWFJFHSA-N 488.606 3.731 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccccc2)cc1 223742013 OYKNSCDBIRIQRI-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O 223998605 MESOJINOKPDKFR-UHFFFAOYSA-N 467.994 3.683 0 40 JHAB COc1ccc(-c2cnc(CCC(=O)N3CCN(c4ccccc4OC)CC3)o2)c(OC)c1 224871270 SZHCMNASGDBLOU-UHFFFAOYSA-N 451.523 3.649 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224921053 QGYUUACDSDJSKW-FQEVSTJZSA-N 478.555 3.800 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224938189 NDMJIHOOVJBAFX-NXHRZFHOSA-N 494.419 3.578 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 225189078 DRPWIEPQTFUGNP-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C)ccc2O1 225494785 ZBSIKAVFOGTRSZ-KOSHJBKYSA-N 466.559 3.837 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226014267 NOPSTLLRLDAVOJ-KRWDZBQOSA-N 468.627 3.713 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252516169 QKKZJRGUJBBEID-WAOWUJCRSA-N 454.951 3.641 0 40 JHAB COC(=O)C1=C(C)N=c2sc(=Cc3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 254444112 MWNRFYZXNPBGIT-FQEVSTJZSA-N 471.003 3.784 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)CCCCCNC(C)=O)CC[C@H]3O[C@@H]21 257211950 CBFLPQWCHKUKJW-WTMJVXIESA-N 458.599 3.857 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CNC(=O)OC(C)(C)C)CC[C@@H]1Oc1ccccc1 257227505 FPPWKIWSYDJGIW-UPVQGACJSA-N 495.620 3.856 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260876690 MPKOLNZTVDWGEJ-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260907694 WTCJPEXKDNEENJ-LJQANCHMSA-N 494.057 3.665 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260938962 ZMAZLOQQGQGWGV-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)ccc1Cl 408546192 RHSNMTSVOAWHKP-UHFFFAOYSA-N 489.775 3.602 0 40 JHAB COc1cc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)c(OC)cc1Cl 408618264 DYJZOMPAJUMMOX-UHFFFAOYSA-N 491.791 3.520 0 40 JHAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1 408644703 HIVBUSCDUDMMLB-PBFVBANWSA-N 454.885 3.750 0 40 JHAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408644704 HIVBUSCDUDMMLB-VUEDXXQZSA-N 454.885 3.750 0 40 JHAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 409130437 HULMJVCAMYXYFM-VVBXCHJUSA-N 483.384 3.522 0 40 JHAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409345206 KQCAOXPIPHAQSS-JCMHNJIXSA-N 481.574 3.985 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc(Br)ccc1O 409411761 KYTDEBUHSNABNH-UHFFFAOYSA-N 491.367 3.951 0 40 JHAB O=C([C@@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 506071015 JSKKDBOAEIHDIW-UONOGXRCSA-N 493.436 3.785 0 40 JHAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc2nc3ccccc3[nH]2)c2ccccc21 575443382 SOBYPDNLUQEEFP-OAQYLSRUSA-N 461.566 3.849 0 40 JHAB COC(=O)c1cc(S(N)(=O)=O)ccc1NCc1cn(Cc2ccccc2)nc1-c1ccccc1 600158534 CGLIXDFPYRCOCB-UHFFFAOYSA-N 476.558 3.645 0 40 JHAB O=C(c1cnccc1C(F)(F)F)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988510 PKJUUKHJOJYCEE-OAQYLSRUSA-N 451.420 3.668 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3 924001 LMGFKKOTRZMPRO-UHFFFAOYSA-N 486.933 3.937 0 40 JHAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1 1336017 YUYKXIJAZVFSIW-NRFANRHFSA-N 462.550 3.818 0 40 JHAB O=C(O)c1cccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2ccccn2)c1 1404927 HYXWDKAOURLYDD-HSZRJFAPSA-N 458.905 3.868 0 40 JHAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SC[C@H](C)O)nnc23)C[C@H](C)CC4)cc1 2296874 KJSIPKHFFNOHTI-OLZOCXBDSA-N 456.593 3.701 0 40 JHAB CCCCc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1 2617641 YXCPXTLRBKQXMT-UHFFFAOYSA-N 489.619 3.921 0 40 JHAB O=C(O)CSc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Br)cc1 4168672 LNLKXFXRDLLYRM-UHFFFAOYSA-N 457.309 3.511 0 40 JHAB CC(C)C[C@@H](NC(=O)OCCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 5488073 XBSKULIIKCHTKP-PKTZIBPZSA-N 483.609 3.834 0 40 JHAB CCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O 6149810 ZTDVYDIJBXZRBB-UHFFFAOYSA-N 453.564 3.942 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 6548708 CZWRHHBPXUVBCJ-QHCPKHFHSA-N 476.606 3.963 0 40 JHAB CC1(C)O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H]([C@H]2COC(C)(C)O2)O1 8385757 PPDKBFYBDKHYLX-CZYKHXBRSA-N 470.518 3.741 0 40 JHAB CSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8612042 PSRNZNCHUDPNFG-MRXNPFEDSA-N 454.017 3.805 0 40 JHAB CC(C)(C)c1nnc2sc(SCC(=O)N[C@H](c3ccccc3)c3cccs3)nn2c1=O 8777511 BNYMAKXZMFQKJU-MRXNPFEDSA-N 471.633 3.903 0 40 JHAB Cn1c(=O)c2c(nc(NCc3ccc(Cl)cc3)n2Cc2ccc(Br)cc2)n(C)c1=O 8934404 OYJYJPYMZIWSFJ-UHFFFAOYSA-N 488.773 3.510 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NC1CCCC1 9076687 UFTLNIFCQGWZGR-UHFFFAOYSA-N 455.580 3.704 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1 9120165 LQSWJGGUVKGPRM-UHFFFAOYSA-N 487.405 3.983 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9221350 ZPSDPGRFJDLJGI-LJQANCHMSA-N 450.564 3.925 0 40 JHAB O=C(N[C@H]1CCSc2ccccc21)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 9255498 QRVKJWQQHGJWGL-SFHVURJKSA-N 480.571 3.624 0 40 JHAB COCCN(CCOC)C(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 9579912 KXMZZFZDENNJTC-UHFFFAOYSA-N 450.580 3.803 0 40 JHAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccc(N2CCCC2=O)cc1 9592793 GRXVIOTZZCDSTA-UHFFFAOYSA-N 458.543 3.568 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)c(C)c1 9633638 LHRBQGRAGUEVDB-UHFFFAOYSA-N 454.552 3.701 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)Cn1nc(-c2ccccc2)oc1=O 9646803 PIFZWFSSSRSKDZ-UHFFFAOYSA-N 463.321 3.687 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)CC1 9849554 QKSJXWRXIPOHCY-UHFFFAOYSA-N 497.636 3.672 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCn3cnc4ccccc43)cc2)cc1C 10037411 XMNVNJWEBLWWNM-UHFFFAOYSA-N 476.602 3.952 0 40 JHAB CN(C)CCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 10111409 CHFYXNAAVWCZTN-UHFFFAOYSA-N 451.592 3.764 0 40 JHAB COc1cccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c1 10272490 TZEDYPYCYGDKQA-VWLOTQADSA-N 477.517 3.752 0 40 JHAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(F)cc(F)cc2s1 12140833 MFMPEGLYSFDLDK-UHFFFAOYSA-N 494.589 3.567 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 12419902 XOTRRLNXJZCCBC-UHFFFAOYSA-N 497.551 3.856 0 40 JHAB biogenic,in-vitro Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1 12477034 AAYOCJIEZXXOLS-HXUWFJFHSA-N 479.606 3.744 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)NCCC(=O)N1CCCC1 12540176 PAMPGNKUWIBWCE-UHFFFAOYSA-N 456.999 3.959 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3c(-c4ccccc4Cl)noc3C)nc2c1 12569238 HLTXEDTXNMMPTL-UHFFFAOYSA-N 453.838 3.684 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)NC(=O)N[C@@H]1C 12636921 KQJMARZAYUALLF-MRXNPFEDSA-N 459.502 3.886 0 40 JHAB Cc1cccc(-n2c(SCCS(=O)(=O)c3ccc(Cl)cc3)nnc2N2CCOCC2)c1 12643710 PXTGTTTXXQUYLJ-UHFFFAOYSA-N 479.027 3.632 0 40 JHAB COc1ccc(N(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 12697836 BZCJTQDNFBVISE-HDICACEKSA-N 458.580 3.598 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 12702083 UKNQIXWSUIMGBG-OAQYLSRUSA-N 477.590 3.580 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C3(c4ccc(F)cc4)CCCC3)CC2)cc1 12804686 PGJUEOFCSSXLEC-UHFFFAOYSA-N 487.597 3.565 0 40 JHAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12846686 DBWOWAOXSRJFON-ZDUSSCGKSA-N 494.602 3.750 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3Br)CC2)cc1 12887899 VRIBSRMBDWWXCV-UHFFFAOYSA-N 465.413 3.890 0 40 JHAB C[C@@H](Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13117718 VCWUVFBVSPKULD-MRXNPFEDSA-N 472.592 3.564 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1 13128722 DKCREVWBMIMGIV-UHFFFAOYSA-N 483.590 3.824 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500560 BOCZOZUOVKTDEC-RUZDIDTESA-N 474.609 3.647 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1C 13501600 CQUINFNGQGBMEV-UHFFFAOYSA-N 450.564 3.828 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506985 ANEQNMKOQXXLHY-HSZRJFAPSA-N 467.497 3.570 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 13668817 ODAIDVAWHFXLBD-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 13678558 JJDDPCJHGGOEKQ-IBGZPJMESA-N 493.585 3.957 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13778768 SZXFTLFDOZCYIQ-AKFKNWHVSA-N 488.496 3.762 0 40 JHAB CCCNC(=O)[C@H]1CN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c2ccccc2O1 14170874 JHPJPLSZPVEKCE-RUZDIDTESA-N 482.540 3.628 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16012829 RPUXJFZEEZEZIQ-AJGMTHFWSA-N 451.954 3.533 0 40 JHAB O=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)Nc1ccc(N2CCCC2)cc1 16759260 STAVPEGOOUYQJQ-QHCPKHFHSA-N 473.529 3.629 0 40 JHAB CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 17274018 OCIYRNDNPYCWSG-UHFFFAOYSA-N 463.913 3.755 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](c4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1 17949274 HWKMXZMWBMXBMP-GGPKGHCWSA-N 498.582 3.648 0 40 JHAB CCCCn1nnnc1CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 19297419 PJBDFIONLBZZBF-UHFFFAOYSA-N 474.550 3.574 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)N1CCOCC1 19796759 LEORPZHTSZCIPI-FQEVSTJZSA-N 486.366 3.916 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(C/C=C/c2ccccc2)CC1 19934283 YFVBPKZVMQFYOK-QSVQOIOGSA-N 495.689 3.519 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19973158 UUGBHQSBEUUFMK-DEOSSOPVSA-N 489.599 3.937 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 20014158 RBYBQDNHPPKKHH-UHFFFAOYSA-N 475.419 3.536 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 20018749 HYUZPPVQZPZDFC-QGZVFWFLSA-N 476.595 3.571 0 40 JHAB COc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)NCCc1ccccc1 20025177 YOYFPTSNLCWJJF-UHFFFAOYSA-N 464.465 3.886 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)c1 20457964 FSMCVQLQGLSYPQ-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@]2(C(=O)Nc3ccc(F)cc32)N2CCC[C@H]2[C@@]12C(=O)Nc1ccccc12 20565955 TZLXUEMZBFSFTR-QZGNXELUSA-N 473.529 3.902 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1c(C)nn(C)c1C 22134427 BDHXDWQKBYTSSW-UHFFFAOYSA-N 475.659 3.629 0 40 JHAB CCOc1ccc(NC(=O)CSCC(=O)Nc2ccccc2F)cc1S(=O)(=O)N(CC)CC 22383213 IPFKLAFUDZHFTE-UHFFFAOYSA-N 497.614 3.565 0 40 JHAB COc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1ccco1 22537465 UENFYIBQLFMABM-UHFFFAOYSA-N 455.492 3.685 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(S)nc2c1)Cc1ccccc1 23236763 SENMKVJGRRHWHX-IBGZPJMESA-N 476.577 3.716 0 40 JHAB CN1CCN(C(=O)CN(C)c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 23989406 DBHDUBCJVJDBNX-UHFFFAOYSA-N 458.591 3.631 0 40 JHAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(N4CCOCC4)nc3)n(-c3ccccc3)n2)cc1 24965322 YLUREJNZKWNWKF-UHFFFAOYSA-N 497.555 3.875 0 40 JHAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 24990307 ZAEYMSCLNZEDKJ-UHFFFAOYSA-N 465.362 3.530 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCN3CCC(C)CC3)c2)cc1 24990945 JDZRVPVLAAZYKI-UHFFFAOYSA-N 459.612 3.656 0 40 JHAB O=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCC(NS(=O)(=O)c2cccs2)CC1 25903314 XZMQYPUERGFKQK-UHFFFAOYSA-N 490.628 3.831 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OCC 30872268 SBMDFYHFWPCSOJ-FUHWJXTLSA-N 466.625 3.824 0 40 JHAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 32480164 YVGHNDQSHRFXSY-OALUTQOASA-N 454.548 3.618 0 40 JHAB COc1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)cc1 32623898 KIOPQYVLXCSWOH-UHFFFAOYSA-N 453.303 3.985 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cc3ccc(C)c(C)c3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314786 PYFPZVZTWYOEFD-RUZDIDTESA-N 477.561 3.562 0 40 JHAB COc1cc(/C=C/C(=O)Nc2cccc(CN3CCC[C@@H]3C(N)=O)c2)ccc1OCC(C)C 40157922 UXIVRBBBTHXDGG-RSNBEDGSSA-N 451.567 3.832 0 40 JHAB COc1cc(-c2noc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)n2)cc(OC)c1OC 44166480 NASHCTMZYHLBDX-UHFFFAOYSA-N 487.516 3.904 0 40 JHAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 44900239 WTOCUEWPYFZORF-UHFFFAOYSA-N 476.470 3.527 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2n[nH]c(C)c2C(=O)Nc2ccc(OC)c(Cl)c2)cc1 49003399 CYCYOOOZFGHMOM-UHFFFAOYSA-N 464.931 3.832 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1 57427926 UJMPJDGGNRAMHR-UHFFFAOYSA-N 469.950 3.964 0 40 JHAB CC1CCN(CCCNC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 58581899 MHGIEAQAMMPBQP-UHFFFAOYSA-N 490.714 3.703 0 40 JHAB CCS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2cccc(Cn3cnc4ccccc43)c2)c(C)c1 62592033 MVVQBPKJKYZPQN-UHFFFAOYSA-N 498.630 3.633 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1ccc(F)c(Cl)c1 67219163 FPECXYPBFRPRGI-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCc1ccc(F)cc1F 67318280 RCEQXGYNRMKEFX-UHFFFAOYSA-N 473.439 3.708 0 40 JHAB Cn1ccnc1CN1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 96111966 CTCSUEXPEGLLBW-ICSRJNTNSA-N 472.467 3.887 0 40 JHAB biogenic,in-vitro CSCC[C@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2[nH]1 96232458 BKURLLFGMWPRHM-INIZCTEOSA-N 472.372 3.525 0 40 JHAB O=C(c1ccccc1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)c5ccccc5)C4)nn3c(O)c2C1 100492998 ZMCUCRQXOTVVCO-OAQYLSRUSA-N 481.556 3.653 0 40 JHAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)Nc2ccccc2)cc1OC 217505069 FXTPOPJTGBVIBP-UHFFFAOYSA-N 456.520 3.857 0 40 JHAB COC(=O)c1cn(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c2ccccc12 222599094 BUSFWOTXCQCHFS-UHFFFAOYSA-N 470.547 3.690 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccccc2F)cc1 222664915 WSWJRRNJYSKROH-SFHVURJKSA-N 484.549 3.978 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccc4ccccc4c3)CC2)cc1 223619404 XAORQXPGHTWFMP-UHFFFAOYSA-N 466.603 3.885 0 40 JHAB COc1cccc(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223781192 VRCYUKDOCOFQEW-IBGZPJMESA-N 484.574 3.837 0 40 JHAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 223999072 NMNMSRYLZYKKAE-VWLOTQADSA-N 480.586 3.709 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 224016145 TWYPSERKEMWROC-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2cccc(CN3CCOCC3)c2)cc1 224720941 SAQAEXCDUGKCMK-UHFFFAOYSA-N 493.629 3.582 0 40 JHAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)ccc21 225094070 DBIFRIWCRSPAQB-UHFFFAOYSA-N 475.592 3.518 0 40 JHAB CN(CC(=O)N1CCS/C1=C/c1csc(-c2cccnc2)n1)S(=O)(=O)c1ccc(F)cc1 225260622 FLGKLYUEDQGSEW-RGVLZGJSSA-N 490.607 3.539 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225526428 NFGLQKKKWVWPMQ-XMSQKQJNSA-N 472.607 3.823 0 40 JHAB Cc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225749195 SNCIVZXXVXQXJP-UHFFFAOYSA-N 454.573 3.777 0 40 JHAB Cc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225821469 MAKWNDBVDRKSKU-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CC2)n1 226003800 QGNBJWHBTGHKPF-SFHVURJKSA-N 451.644 3.631 0 40 JHAB Cc1ccc(CN(CC(=O)O)C(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccc(C)cc2)cc1 257288662 PVCKKJXPXMHVEQ-RUZDIDTESA-N 456.542 3.984 0 40 JHAB Cc1ccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)s1 257292724 QMRWEYGMRIJLEP-QHCPKHFHSA-N 465.015 3.609 0 40 JHAB C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 260907991 VVDQKJNOTSFMHU-GCJKJVERSA-N 482.558 3.590 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Br)c(Cl)c1 408536182 YMKXMSCJVFYREN-UHFFFAOYSA-N 461.765 3.808 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(Cl)c(Cl)c1 408542416 JGGONLNUKBHNBD-UHFFFAOYSA-N 491.404 3.911 0 40 JHAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(I)c1 408612086 UEUGVQRTYXWVDS-UHFFFAOYSA-N 488.347 3.583 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(C)=O)c3)C2)cc1Cl 408619656 IEHVHOKOUQGKSW-KRWDZBQOSA-N 464.971 3.981 0 40 JHAB O=C1N/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1Cc1ccccc1F 409067685 QRDAKSAQLYRQAJ-MKMNVTDBSA-N 472.641 3.882 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 409152536 JGGNJAHDVCAXFQ-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409341712 FOESVLYKMNVMLV-UHFFFAOYSA-N 481.578 3.775 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCCn1ccnc1 585272262 RPHOWWITTIDTPE-UHFFFAOYSA-N 469.557 3.906 0 40 JHAB CC1(C)Cc2cccc(OCC(=O)N3CCC4(CC3)CO[C@H]([C@@]3(C)CC[C@@H](C(C)(C)O)O3)C4)c2O1 643550849 PHZHNENGJBGBAW-BCQCSXDESA-N 487.637 3.885 0 40 JHAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)[C@H](N)CC(C)C)Cc2ccccc21 643556025 DIYKIARAYZUAAN-RUZDIDTESA-N 468.617 3.787 0 40 JHAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccccc3)c3c(=O)n(-c4ccccc4)ncc23)cc1 857259 NSJCGKZKWWIRML-UHFFFAOYSA-N 470.554 3.959 0 40 JHAB COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 918703 VSCLGPVSQBSVRT-UHFFFAOYSA-N 454.504 3.529 0 40 JHAB COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1 2225385 SBNINZCTEBOHRV-UHFFFAOYSA-N 467.624 3.546 0 40 JHAB aggregator CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1 2323561 NFLRFGBNPHXDSR-UHFFFAOYSA-N 455.467 3.510 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)C[C@@H](c2ccc(OC)cc2OC)CC3=O)c1 2416572 VNEKZHKXKLGZAG-CQSZACIVSA-N 463.490 3.676 0 40 JHAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2c(Cl)cccc2Cl)n1 2804114 OYKWVWQQSXWXHO-UHFFFAOYSA-N 451.286 3.642 0 40 JHAB O=C1CN(c2ccc(Br)cc2F)C(=O)CN1c1ccc(Br)cc1F 3054994 IFAPYYRSNUKZBR-UHFFFAOYSA-N 460.072 3.870 0 40 JHAB Cc1cc(=O)oc2c(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)ccc12 3090410 GZFVKWKKUJCETE-UHFFFAOYSA-N 472.496 3.637 0 40 JHAB COc1ccc(C([C@H]2C(=O)Oc3ccccc3C2=O)[C@H]2C(=O)Oc3ccccc3C2=O)cc1OC 3177189 NXZDJBZFMOLPMB-DHIUTWEWSA-N 472.449 3.624 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)sc2c1CCCC2 3190456 MYTYEDSLGZIWMR-GOSISDBHSA-N 476.620 3.986 0 40 JHAB O=C(NCCCc1ccccc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 3486655 SVSMKMVEBURXGS-UHFFFAOYSA-N 452.532 3.621 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)Nc3ccccc3OC)cc2c1 6135718 PTJUMZIFAXZTFE-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)s1 6860936 IWHRLURJBSIOGC-UHFFFAOYSA-N 479.591 3.879 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc2c1 8582931 JDHNYECBKRLPNP-PXDATVDWSA-N 470.577 3.798 0 40 JHAB CCOc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8613624 KOLGAJPRXOKWIX-UHFFFAOYSA-N 499.976 3.965 0 40 JHAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 8720354 WMURZKBACNXUEO-MRXNPFEDSA-N 455.536 3.660 0 40 JHAB COc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N(C)C)cc1 8735997 RPGWSIPEGYFMLO-GOSISDBHSA-N 468.604 3.614 0 40 JHAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8777421 OWUBXQATOPXCAK-UHFFFAOYSA-N 463.559 3.507 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 9260996 DOPDOXGVVPXXDS-ONDHQXCVSA-N 455.488 3.952 0 40 JHAB O=C(COc1ncnc2sccc12)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9396704 RPGFVDWTZGRNGJ-UHFFFAOYSA-N 480.999 3.927 0 40 JHAB CC[C@H](C)NC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9469264 JPXNUPLPQOXDMA-JKSUJKDBSA-N 462.595 3.670 0 40 JHAB O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9493595 NNXRGHUEDAKDNL-UHFFFAOYSA-N 463.987 3.663 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Br)c2)ccc1Cl 9509263 GKDBZEMKJAMVHC-UHFFFAOYSA-N 481.821 3.934 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1S(=O)(=O)N1CCCCC1 9633379 MTZAVYFUTKKCLM-UHFFFAOYSA-N 464.971 3.927 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2C)sc2c1CC[C@H](C)C2 9665623 IQIIRTTXIZWAGJ-VIFPVBQESA-N 462.519 3.928 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CC=C(c2ccccc2)CC1 9717147 CAFYJCAEJCXYSE-UHFFFAOYSA-N 495.645 3.627 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 9788275 FJHHRBYOEYBPEY-GFCCVEGCSA-N 466.487 3.990 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9869486 YKWJSDOTTGALKK-UHFFFAOYSA-N 493.541 3.638 0 40 JHAB CCn1c(COC(=O)CCCc2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 9963924 GPYVYUQXRYWRJI-UHFFFAOYSA-N 468.579 3.854 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccc(Cl)cc1 9969565 VSCDJAGJDILAER-UHFFFAOYSA-N 455.952 3.886 0 40 JHAB CC(=O)[C@@H](C)n1c(=O)c2c(nc3n2CCCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 10271946 JZTUUOHGGKRAJU-QGZVFWFLSA-N 473.533 3.771 0 40 JHAB COc1ccc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1 10275398 RIPFMYZEPMUHRL-OAHLLOKOSA-N 459.593 3.923 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 10277222 CQYLBRNZYKJYET-UHFFFAOYSA-N 450.004 3.528 0 40 JHAB COCCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 10300393 IVMFZJGWUUEBQI-UHFFFAOYSA-N 475.394 3.658 0 40 JHAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccc3ccccc3c21 11847339 HVJOMJKEUWTBRN-WCWDXBQESA-N 451.573 3.919 0 40 JHAB CN(CCCN1c2ccccc2CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 12428062 VCGXQLSANKYUHF-UHFFFAOYSA-N 490.629 3.825 0 40 JHAB O=C1C[C@H](c2ccc(OCCCCCCCCOc3ccc([C@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 12436894 RSDLTRYZMRTUDB-DNQXCXABSA-N 492.572 3.745 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCCO5)nc1C 12470338 QSVQHNOVPZPTGK-UHFFFAOYSA-N 499.574 3.635 0 40 JHAB C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 12482619 ROGOBGUFLXSWJK-HDDXYUSQSA-N 466.409 3.561 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 12488423 KAHTVHGWVWMQGN-HSZRJFAPSA-N 494.617 3.961 0 40 JHAB Cc1ccc(S(=O)(=O)n2cc(CCCSc3nc(C)cc(N)n3)c(C(F)(F)F)n2)cc1 12607545 NJHVZROGVRTDPK-UHFFFAOYSA-N 471.530 3.853 0 40 JHAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 12696978 TVYVBWCBCROESF-UHFFFAOYSA-N 453.458 3.504 0 40 JHAB COc1cc2ncn(CCCC(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)c(=O)c2cc1OC 12708184 CXEYRNTVEMVEPG-AWEZNQCLSA-N 458.898 3.662 0 40 JHAB COc1ccc(NC(=O)CSc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 12784797 ZCNSVDWSEKBMKV-UHFFFAOYSA-N 491.418 3.754 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)Nc2nccs2)cc1 12892254 NPFJTNGSXAFDDJ-HSZRJFAPSA-N 496.589 3.855 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1oc2c(Cl)cccc2c1C 12907287 DZDPJHAKZLIRBU-UHFFFAOYSA-N 477.970 3.592 0 40 JHAB CC(C)CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O 13010856 BZWJHMLZWCNCJD-UHFFFAOYSA-N 471.970 3.996 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1CCc1cccs1 13015118 ZECQLUVACZQUMZ-VWLOTQADSA-N 479.558 3.788 0 40 JHAB COc1ccc([C@H](CNC(=O)CSc2nnnn2C2CCCCC2)N2CCCCC2)cc1 13021897 SZKJLBNEEFYYCL-NRFANRHFSA-N 458.632 3.622 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13063995 MPHPWJURFOCCKA-XMMPIXPASA-N 460.582 3.665 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCC(Cc2ccccc2)CC1 13121434 VEESVGDLMGAXGJ-UHFFFAOYSA-N 469.655 3.774 0 40 JHAB O=C(COc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 13148626 WHXNPQSJHAEMGX-UHFFFAOYSA-N 489.391 3.514 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 13565174 LWXOVCLSSHUVGV-FQEVSTJZSA-N 470.620 3.878 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)CC2)cc1 13674242 LKBHNHFFVYQQIH-SFHVURJKSA-N 450.988 3.566 0 40 JHAB CCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCN(c3ccccc3OC)CC2)no1 15673363 LLLDOOGUTQMNKD-SFTDATJTSA-N 454.615 3.533 0 40 JHAB biogenic,in-vitro Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15968564 YMHOBMDDUHXZBH-MVPDCNEZSA-N 499.998 3.854 0 40 JHAB biogenic O=C(COc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1F 16207887 RMGGEUZHZAIIAL-UHFFFAOYSA-N 451.406 3.612 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(F)c(F)c3)c12 16993096 CXPUIWBAEMJGHY-CQSZACIVSA-N 472.473 3.890 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccncc3)cc2)c1C 17168520 QHXRDNCXWPYAKB-UHFFFAOYSA-N 467.591 3.836 0 40 JHAB COc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)NCc1ccccc1 20024839 JQADNLJJLPRYQL-UHFFFAOYSA-N 450.438 3.843 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 20491797 WGVJDJSYBNLBSK-UHFFFAOYSA-N 460.596 3.999 0 40 JHAB Cc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)n(-c2nc3c(F)cccc3s2)n1 21685446 TYKVLAHJLPZHQJ-AWEZNQCLSA-N 491.595 3.783 0 40 JHAB COc1cc(CN(C(=S)NC(=O)c2ccccc2F)C2CCCCC2)ccc1OCC(N)=O 22709607 VTPXRBAAWSXFBX-UHFFFAOYSA-N 473.570 3.548 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O 23819665 QKQAPHMYIAVIJT-MHZLTWQESA-N 462.594 3.679 0 40 JHAB COCCNC(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 23889063 HXXFHFGFMQOJAC-UHFFFAOYSA-N 466.969 3.808 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N(C)Cc4nc5ccccc5c(=O)[nH]4)c23)C1 23983218 LURFGDJQDWSHFJ-MRXNPFEDSA-N 490.633 3.521 0 40 JHAB CCOc1c(Br)cc(C(=O)OCC(=O)N(C)Cc2ccc(OC)c(F)c2)cc1OC 24727947 VRKXHPIXTIEFRE-UHFFFAOYSA-N 484.318 3.820 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1-c1nnnn1C1CC1 24842654 LNFJSLHHGYBTFH-UHFFFAOYSA-N 494.511 3.732 0 40 JHAB O=C1CC[C@]2(C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)Sc3ccccc3N12 25829862 SUMBJSKCEGKICT-GOSISDBHSA-N 456.877 3.911 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CN3CCN([C@@H](C)c4nc5ccccc5s4)CC3)n2)cc1 26890586 CSQWPYCEPPXBJG-KRWDZBQOSA-N 460.611 3.994 0 40 JHAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 27538901 LIGZZXKIAQZQKS-VLIAUNLRSA-N 497.901 3.670 0 40 JHAB O=C(Nc1ccccc1C(=O)NCC(F)(F)F)c1ccc(CS(=O)(=O)c2ccccc2)o1 28803387 YJPVCTMIOXYZNI-UHFFFAOYSA-N 466.437 3.798 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)c(Cl)c1 30867209 MZKUZHNOCXWQIQ-CQSZACIVSA-N 468.959 3.709 0 40 JHAB O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)c1cccc(C(F)(F)F)c1 33467485 MJYVYGVFVDGUCL-UHFFFAOYSA-N 493.459 3.929 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C2=O)o1 33782539 ZYQWCLHCGSTPKX-XDHOZWIPSA-N 462.458 3.747 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 35482322 GCTJJTWSEARTCV-NRFANRHFSA-N 459.568 3.574 0 40 JHAB COc1c2c(cc3c1[C@H](c1nnnn1[C@H](C)C14CC5CC(CC(C5)C1)C4)N(C)CC3)OCO2 35877425 JEPDGFUKFTVEOZ-LGLDFRGUSA-N 451.571 3.765 0 40 JHAB biogenic O=C1C[C@@H](c2ccc(OCc3ccc(Br)cc3)c(Br)c2)N2N=CNC2=N1 38191084 AWVKCJUOORGPGD-HNNXBMFYSA-N 478.144 3.967 0 40 JHAB COc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(C)cc5)c(=O)[nH]c4c3)n2)cc1OC 38653787 DAUVPBDARCUCGT-UHFFFAOYSA-N 470.485 3.781 0 40 JHAB COc1ccc(CC(=O)N(CCN2CCOCC2)c2nc3ccc(SC)cc3s2)cc1OC 38845556 WJYUQTMQHTUKHF-UHFFFAOYSA-N 487.647 3.943 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC 41024926 VSZRNYMVBRWDPU-IBGZPJMESA-N 499.589 3.561 0 40 JHAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCc2ccc(OC)cc2)cc1 48991159 IOWZMKGIWLAQNO-UHFFFAOYSA-N 460.577 3.911 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1 49008889 YAIQIDZOGROMMS-UHFFFAOYSA-N 497.964 3.652 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414958 QYQDGEBFKCGBRO-HSZRJFAPSA-N 468.985 3.560 0 40 JHAB Cc1cccc(N2CCN(CCCCNC(=O)[C@@H](c3ccccc3)N3CCCCC3=O)CC2)c1 84210754 ITNHDHLMIDXOIL-HHHXNRCGSA-N 462.638 3.767 0 40 JHAB CC(C)[C@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCCO2 96905394 GSVWSYTYQLAZGY-DEOSSOPVSA-N 492.542 3.897 0 40 JHAB COc1ccc(/C=C2/N=C(SCC(=O)N3CCCC3=O)N(c3cc(C)cc(C)c3)C2=O)cc1 97656410 AQQLCLDVKFHCNR-KGENOOAVSA-N 463.559 3.938 0 40 JHAB Cc1ccc(C(=O)N[C@H](N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 104581478 CYHKENGJIPADSJ-DKICVRJWSA-N 454.785 3.702 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222530507 JZWOLVQQRTUOIE-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1 223078572 IRTOBOMJZOVVLL-FGZHOGPDSA-N 450.564 3.668 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224034655 AELDEKHGIRMZSV-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(OC(F)(F)F)cc1 224278070 RRKKYIBVNOELQK-UHFFFAOYSA-N 479.484 3.503 0 40 JHAB Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@H](C)C(=O)NC1CCCCC1 224697319 BIBGJHPEKLCCCY-HUVFLSCGSA-N 479.621 3.502 0 40 JHAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 224756603 ZAVZCWBYBZHMIA-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1 224864805 HYFNJMCPOPNKBN-UHFFFAOYSA-N 458.502 3.755 0 40 JHAB CN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(=O)(=O)c1ccccc1 224989820 NQGHVIILELYJHD-UHFFFAOYSA-N 451.548 3.601 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc21 225035110 HHOSZYFMRUGNEL-UHFFFAOYSA-N 471.535 3.573 0 40 JHAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nnc(SCc3cccc(Cl)c3)s2)cc1 225092849 NZWNMHLKMNHBQV-UHFFFAOYSA-N 495.007 3.938 0 40 JHAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)cc1 225720147 NICDPTRQWKZHIG-UHFFFAOYSA-N 488.591 3.913 0 40 JHAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)s1 225846088 ONKCCAZOKCEUAW-SFHVURJKSA-N 490.632 3.862 0 40 JHAB S=C(Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1 226010184 DPZJVWIIAIYUQB-UHFFFAOYSA-N 466.655 3.885 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 226085844 ARWCPWUEBYIBKM-UHFFFAOYSA-N 467.385 3.868 0 40 JHAB O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc2c(c1)OCCCO2 257220452 DKWQBKKEWWRRAS-AOYPEHQESA-N 452.551 3.627 0 40 JHAB Cc1cc(N2CC[C@](O)(CN(C)C(=O)CCc3nc4cc(Cl)ccc4[nH]3)C2)c2cnccc2n1 257272595 NDACVWZTCYZYJX-VWLOTQADSA-N 478.984 3.500 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2ccccc2F)C1 260740132 LNFRORKWLXTVTG-INIZCTEOSA-N 454.951 3.547 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(Cl)cc2)C1 260749185 UEDMOFRSUBTJQY-SJLPKXTDSA-N 450.988 3.935 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260994722 QOOBGNYACDFWJL-HXUWFJFHSA-N 487.666 3.655 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 408640854 KAHRUAMFBPPKCG-VQWXRNEISA-N 458.514 3.655 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408666644 OJSPOKKDLSJSOP-UHFFFAOYSA-N 498.532 3.719 0 40 JHAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3C)cc2)s1 408686186 MTTJHUFWHVWYFC-UHFFFAOYSA-N 454.508 3.848 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 409027840 HWJPCIRKGZQQIS-UHFFFAOYSA-N 468.531 3.691 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(OC)cc2)cc1 409060800 YCRFLAFIHSKGKK-SXOMAYOGSA-O 485.608 3.866 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Cl 409097437 NSRLDMIIYNNSSQ-AWNIVKPZSA-N 462.307 3.533 0 40 JHAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409125361 FALZUXOTLOXFNX-UHFFFAOYSA-N 454.548 3.624 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2c(F)cccc2Cl)cc1 409322506 KDVIGAZPCHVANH-UHFFFAOYSA-N 470.994 3.910 0 40 JHAB COCC12CCCCN(C(=O)c3cnc(C)nc3C)CCOc3ccccc3C(=O)N(CC1)CC2 643578351 ACTKJRWHOOSLDZ-UHFFFAOYSA-N 480.609 3.667 0 40 JHAB O=C(C[C@@H]1OC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)CC[C@@H]12)NCCC1CCOCC1 1565551510 RKBPNGPVSSLWQJ-FCEUIQTBSA-N 454.533 3.865 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NCc2ccc(F)cc2)[nH]1 2332241896 DOQADHMAWPEVLB-XWVZOOPGSA-N 450.558 3.611 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cc(C)ccc1C 903517 XZMIRMGXGDWCES-FQEVSTJZSA-N 464.570 3.729 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 1236508 SSABAERWKUMDDI-HKWRFOASSA-N 492.557 3.558 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 1255922 MJDABUOGXBJIJW-UHFFFAOYSA-N 478.574 3.768 0 40 JHAB Cc1cc(C)nc(SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2F)n1 1420412 PTFHBPLVNZMDTP-UHFFFAOYSA-N 482.537 3.721 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](Cc4ccc(OC)c(OC)c4)O3)cc21 2323981 APYPZMARWLPBIL-OAHLLOKOSA-N 456.470 3.629 0 40 JHAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12 2726298 DASNCUVMWLILOD-UHFFFAOYSA-N 474.995 3.669 0 40 JHAB O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2cccc(Cl)c2)CC1 2975277 ZBHVRMUWVDJPKE-UHFFFAOYSA-N 486.981 3.570 0 40 JHAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nnc1-c1ccncc1 3277406 CLZKTRGEANOFLV-UHFFFAOYSA-N 471.970 3.706 0 40 JHAB COc1cccc(C[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)CC[C@@]23C(=O)Nc2ccccc23)c1OC 5048565 AORMSBXAWCMCIZ-IGKIAQTJSA-N 492.597 3.908 0 40 JHAB O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1NS(=O)(=O)c1cccs1 6146930 FQHXCZWJMFRQGD-RGVLZGJSSA-N 464.912 3.874 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2C)CC1 6183608 LCAIYEJIEYNGGM-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1 8825123 NMXYVFDCKODTJB-UHFFFAOYSA-N 451.483 3.785 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 8878179 JLUUPYCNXMVLRQ-UGKGYDQZSA-N 458.580 3.656 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccnc2)cc1 9005514 ZAWCGMQNXSVKOI-JOCHJYFZSA-N 458.605 3.809 0 40 JHAB C[C@@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)C[C@@H](C)O1 9350820 GALVSJAETWCIGC-RTBURBONSA-N 476.639 3.800 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(OC)cc1 9390862 HWOZEXMKGDYMOA-UHFFFAOYSA-N 484.622 3.764 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)c(C)c1 9465369 RPDQATQQZPSMDA-UHFFFAOYSA-N 455.502 3.538 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)n1 9633154 IUZDFKKJMZGAFA-UHFFFAOYSA-N 497.511 3.865 0 40 JHAB O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)N1CCN(c2ccccc2)CC1 9715244 LIKRYOMVHBKUHE-UHFFFAOYSA-N 456.575 3.770 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9729090 RIGMMUAHYFYFKY-CXAGYDPISA-N 482.541 3.552 0 40 JHAB CC[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1)c1ccccc1 9742393 TYRCSSFHEPOZGV-QHCPKHFHSA-N 484.666 3.745 0 40 JHAB COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(C)cc2)cc1OC 9762105 UGWTZNCGKBOMQC-QFIPXVFZSA-N 461.514 3.779 0 40 JHAB biogenic Nc1nc(N)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n1 9962706 NZPDUIOXEIJMJM-UHFFFAOYSA-N 459.019 3.779 0 40 JHAB CCc1ccccc1NC(=O)CSC(Nc1ccc(C)c(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974385 JYCGJSRKJLCXFK-UHFFFAOYSA-N 480.590 3.912 0 40 JHAB CCOc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12 10186792 RCRQVBOQEUOAEX-UHFFFAOYSA-N 451.595 3.796 0 40 JHAB COc1ccc(NC(=O)c2sc(NC(=O)C3CC3)cc2C)cc1S(=O)(=O)N1CCCCC1 12267438 LAVUBMJZAQDXHM-UHFFFAOYSA-N 477.608 3.841 0 40 JHAB O[C@@H](COc1ccc(Br)cc1Br)CN1CCN(c2ccccc2)CC1 12420365 IIDVNTWRZLFZCB-QGZVFWFLSA-N 470.205 3.774 0 40 JHAB Cc1c(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)sc2nc3n(c(=O)c12)CCCCC3 12506994 GXDPOVCJMZLCQS-UHFFFAOYSA-N 461.547 3.710 0 40 JHAB COc1ccccc1OCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 12548381 BFIRZVPWGHVKMK-UHFFFAOYSA-N 450.520 3.930 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1 12629083 BOULTBAIYZGUBJ-QFIPXVFZSA-N 462.575 3.537 0 40 JHAB O=C(CNC(=O)c1ccccc1Cl)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 12786439 FTZRMERUZPLTBU-BOPFTXTBSA-N 478.357 3.576 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1cnn(-c2ccccc2)c1 12821895 IIENKUCVUNFMPJ-HXUWFJFHSA-N 455.356 3.706 0 40 JHAB Cc1sc2nc(-c3ccccc3)n(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)c(=O)c2c1C 12847547 GPLOXBSXJDGWOG-UHFFFAOYSA-N 495.626 3.811 0 40 JHAB COc1cc(NC(=O)CSc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc(OC)c1OC 12943684 OBRXMTATRDKFHB-UHFFFAOYSA-N 474.579 3.788 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C 13097135 CVCNVOASRYSQKN-UHFFFAOYSA-N 480.521 3.677 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)Nc3ccccc3)cc2)C1 13127106 OESPMYIWHJPTFH-HDICACEKSA-N 458.584 3.504 0 40 JHAB CCC1(CC)NC(=O)N(CC(=O)Nc2c(Br)cc(C)cc2Br)C1=O 13137999 JSXJFVIWTLIXMF-UHFFFAOYSA-N 461.154 3.569 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495727 HHLABYZRTYSVMG-NRFANRHFSA-N 488.504 3.631 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2ccc(Cl)cc23)cc1 13592337 IUBGLMRZLZEJLI-FPGHNAPASA-N 455.942 3.937 0 40 JHAB COc1ccc(N(CCCC(=O)NCCCc2ccc(C)cc2)S(C)(=O)=O)cc1Cl 13613034 CVNCOORXETXRQI-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1)S(=O)(=O)c1ccccc1 13648919 BRRKEILGVZSTEC-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1 13847267 KNIGWHSSAICVIK-UHFFFAOYSA-N 469.563 3.703 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)C2=O)c1 14184257 CXLDCJJEICOTJW-RDGATRHJSA-N 463.559 3.738 0 40 JHAB Cc1nnc(NC(=O)COc2cccc3ccc(N4CCN(c5ccccc5)CC4)nc23)s1 15390662 XCCWHSHADQKMCM-UHFFFAOYSA-N 460.563 3.739 0 40 JHAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Oc1ccc2ccccc2c1 15511947 RVWCITASXJEODX-UHFFFAOYSA-N 466.515 3.528 0 40 JHAB Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1 15673943 WGQAZLJSYGKTPD-GDBMZVCRSA-N 453.486 3.854 0 40 JHAB biogenic,in-vitro CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)CC1 17246066 TULGJMCXVYLZFZ-UHFFFAOYSA-N 461.609 3.971 0 40 JHAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 17369777 WRJJSHJFLZGFPW-MWTRTKDXSA-N 452.507 3.917 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cccc(Br)c2)cc1Cl 20013966 CKFQDOGYQAGPFP-LBPRGKRZSA-N 475.792 3.609 0 40 JHAB C[C@H](c1nc(N2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 22053222 KKJMUQNZTDKGEP-LJQANCHMSA-N 483.613 3.827 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(SCc3cccc(S(=O)(=O)N(C)C)c3)c2c1C 22239898 ZXNCXWVQYVRYCV-UHFFFAOYSA-N 492.692 3.683 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(OC)cc2)cc1 22247897 RYSUZOQSQNARCX-KBMIEXCESA-N 482.602 3.861 0 40 JHAB Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1 23181090 HGLRDTXLZTWWLJ-OFVILXPXSA-N 476.646 3.741 0 40 JHAB O=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607357 SGNACXYTNOZBHO-UHFFFAOYSA-N 467.056 3.931 0 40 JHAB Cc1ccc(CN2C(=O)/C(=c3/sc4nc(-c5ccccc5C)nn4c3=O)c3ccccc32)cc1 26533613 XIIJKSGZFWFHQM-GHVJWSGMSA-N 464.550 3.900 0 40 JHAB O=C(CSc1nncn1CCc1cccs1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 29988577 IZYCCOHJRORXEI-GOSISDBHSA-N 456.593 3.809 0 40 JHAB C[C@H](c1nnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)N(C)C 32391454 UVDATCOWHAJWEY-CYBMUJFWSA-N 483.552 3.971 0 40 JHAB CCc1nn2c(=O)cc(CN3CCc4cc(OC)c(OC)cc4[C@@H]3c3cccs3)nc2s1 32753361 CTDHMJMBDACRRR-JOCHJYFZSA-N 468.604 3.940 0 40 JHAB CN(C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccccc2)cc1 32978751 FCSNNYSFHUWYTR-UHFFFAOYSA-N 456.546 3.706 0 40 JHAB Cn1c(SCc2nc(-c3cccc(Br)c3)no2)nc2cc3c(cc2c1=O)OCO3 33279695 XWTAVWRXSVILTA-UHFFFAOYSA-N 473.308 3.767 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)N3C[C@H](C)O[C@@H](C)C3)CCC(=O)N2c2ccc(OC)cc2)cc1 35284074 XHXPOLXIEXISNG-WBEAWWQJSA-N 452.551 3.824 0 40 JHAB COc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)c1 36548360 BIUZXRRWYROHHD-FTJBHMTQSA-N 468.557 3.557 0 40 JHAB biogenic O=C(CC[C@H]1N=C(O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccc2c(c1)OCCO2 36593268 VCQYCWDZEIAPQF-LJQANCHMSA-N 482.924 3.679 0 40 JHAB COc1ccc(-c2c(C)nn3c(C)c(C(=O)N4CCN(c5ccccc5)CC4)cnc23)cc1OC 38829668 OWXBVLWAZVPYRA-UHFFFAOYSA-N 471.561 3.993 0 40 JHAB Cc1ccc(NC(=O)COc2ccccc2C)c(OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089819 FMVFIWDGHBKKFA-UHFFFAOYSA-N 461.522 3.685 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)Oc3ccccc32)cc1 41158016 FXMGMZSBNQRFIJ-KRWDZBQOSA-N 468.531 3.689 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1C 44874152 HNUJPAGLQNARRJ-NRFANRHFSA-N 457.640 3.760 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Cl)c(F)c5)no4)ncn3n2)cc1 49004296 MFUAGGNSSLGKHK-UHFFFAOYSA-N 466.860 3.848 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1F 57473267 XOSZJNPIDHLLGR-UHFFFAOYSA-N 457.914 3.899 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985843 MDIMMQGQRYGOJS-HSZRJFAPSA-N 480.542 3.685 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1 64986025 MWCYNBPLGPGGKT-QHCPKHFHSA-N 466.515 3.627 0 40 JHAB Cc1cc2nc(SCC(=O)N[C@H](C)CCc3ccccc3)n(Cc3ccco3)c(=O)c2[nH]1 67236419 AIJCTCRUHHXBHS-MRXNPFEDSA-N 450.564 3.904 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccccc1 67236735 PBVJATUHPALJIJ-UHFFFAOYSA-N 462.531 3.930 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4Cl)CC3)nc2N)cc1 67336143 YEBTVJXFCBFKEB-UHFFFAOYSA-N 472.014 3.995 0 40 JHAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(CC(=O)N2CCCCCC2)CC1 95401229 KPOAEODWPYSLFG-MRXNPFEDSA-N 474.955 3.706 0 40 JHAB CC(C)Oc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc1 102752718 CFNNVLGMYNIWNT-WJCLWAKDSA-N 455.477 3.839 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12 208179203 DKHKBUNQNADSKO-FCHUYYIVSA-N 496.563 3.879 0 40 JHAB CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 223299664 ZUKRGVXZODFUNQ-MRVPVSSYSA-N 455.414 3.750 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 224707413 LMTOHWWBIWTEBN-UHFFFAOYSA-N 456.608 3.730 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225024766 ZKYATXBTMWYPTF-SFHVURJKSA-N 459.546 3.752 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)ccc21 225094547 CFIDHVODRSRYFL-ZDUSSCGKSA-N 468.000 3.838 0 40 JHAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 225468314 XFBBFNWBRXFBTE-UHFFFAOYSA-N 471.019 3.929 0 40 JHAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1NS(C)(=O)=O 225472590 KAWLTWFMZFFZGA-RTWAWAEBSA-N 471.608 3.584 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225531577 FVWQLKMQPKCTAV-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB COC(=O)c1ccccc1NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225839181 SSSCIBAVWTYXLK-UHFFFAOYSA-N 477.258 3.699 0 40 JHAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@]3(CC2)CN(Cc2ccccc2)C(=O)O3)c1 257267216 MGKRMLBFXOFRMU-MHZLTWQESA-N 461.562 3.826 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)c1 408557650 HATCKJCRCIBDQC-AWEZNQCLSA-N 472.485 3.762 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)cc1C 408584247 NKWNQDNUICYJPD-HXUWFJFHSA-N 458.624 3.932 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1Cl 408584586 RSARSMGSMPFYMN-UHFFFAOYSA-N 479.986 3.737 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]12 408645140 HLPUUGHJBDOOQK-CFCCAZDESA-N 454.885 3.916 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)CC1=O 408667937 QPBCTXITSNJTPP-MCEIDBOGSA-N 490.556 3.969 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)sc2c1CCCC2 409113510 BJHNZWLCAXCEHG-UHFFFAOYSA-N 464.609 3.825 0 40 JHAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cn(C)cn3)CC2)C(=O)N1 643580119 QXCQTLCPHFRXEW-QFIPXVFZSA-N 466.626 3.979 0 40 JHAB CC1=NS(=O)(=O)N(Cc2ccc(F)cc2)C=C1C(=O)Nc1ccc(OC(F)(F)F)cc1 888105027 RDXVYVDXOHLICD-UHFFFAOYSA-N 457.405 3.768 0 40 JHAB Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c2c1 913896 RCWRWXSBFYXRIP-GOSISDBHSA-N 491.407 3.969 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(Br)c1-c1ccccc1 2636819 KUTVBMWCPNYAQV-UHFFFAOYSA-N 482.385 3.785 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1OC 3332044 OHXONDWGNREHPZ-UHFFFAOYSA-N 480.542 3.759 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccccc3)nnc12 3473507 FBTZDITYRKFVKI-UHFFFAOYSA-N 485.569 3.856 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc21 8725732 JMOCMRASHOICAT-UHFFFAOYSA-N 477.586 3.759 0 40 JHAB C[C@H](OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2 8879808 MKQAYGXFBDMCKN-LBPRGKRZSA-N 452.326 3.883 0 40 JHAB O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)C1 9054289 SQLRESZUVCJVBC-GBXCKJPGSA-N 476.577 3.737 0 40 JHAB Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 9129030 GUQAXBSWAYPEIS-UHFFFAOYSA-N 455.624 3.564 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccccc3F)n2C(C)C)n1 9303835 IRBZVFULABYYAC-CYBMUJFWSA-N 462.576 3.812 0 40 JHAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)c1 9412864 ZPQRTPVPMFPLCR-HNNXBMFYSA-N 486.550 3.569 0 40 JHAB O=C(COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCOCC1 9579639 DEFQDROSGKDWNR-RUZDIDTESA-N 469.541 3.916 0 40 JHAB CCCNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 9633210 BOJVILHVHWKFBP-ATVHPVEESA-N 487.512 3.843 0 40 JHAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 9747418 QQJSQZJNOZAWGY-GOSISDBHSA-N 484.405 3.682 0 40 JHAB O=C(CSc1nnnn1Cc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1 9884993 DJQBYUQISXYGCG-UHFFFAOYSA-N 450.593 3.829 0 40 JHAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9972615 SYFNQUGSQOMTLB-PKTZIBPZSA-N 491.496 3.786 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2F)cc1 10540487 ZQHPTCWBWBRUPP-UHFFFAOYSA-N 461.603 3.568 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CCc4ccccc4)CC3)CC2)cc1 11228673 HDMYSXVAPHKFKI-UHFFFAOYSA-N 470.635 3.967 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(N3CCCC3)n2Cc2ccco2)c1C 11429574 JHWWRSQEVUKIEY-OAHLLOKOSA-N 457.556 3.615 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@H](C)C3)c12 11696182 UEAWTBMHLMGQLV-GOEBONIOSA-N 458.609 3.700 0 40 JHAB COc1cccc(CNC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 11696248 SFXOMZGFYSCAKO-KRWDZBQOSA-N 496.614 3.766 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccc(Cl)c(Cl)c2)cc1 11757745 QFHDFGLBYHOFSP-UHFFFAOYSA-N 472.419 3.989 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)Cc3cc(OC)c(OC)c(OC)c3)CC2)c(OC)c1 11918551 MMZLBWDXDDZVFH-UHFFFAOYSA-N 457.523 3.597 0 40 JHAB COCCn1c(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)nnc1-c1ccccc1 12352241 LYOZKVATODJSSA-UHFFFAOYSA-N 492.070 3.743 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1 12477044 IPDZPLYOLQJVSS-HXUWFJFHSA-N 479.606 3.744 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1 12526321 NHCILWCCBOHEKL-UHFFFAOYSA-N 479.602 3.890 0 40 JHAB O=C(c1ccc(F)cc1Br)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 12737050 JOGHCZOMPRUDMG-UHFFFAOYSA-N 467.360 3.966 0 40 JHAB COc1ccc(NC(=O)[C@H](OC(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 12798336 UEFPDCHHOWQBBY-HSZRJFAPSA-N 458.470 3.605 0 40 JHAB CCCCN(C(=O)CSc1nc2cc(Cl)ccc2s1)c1c(N)n(CCC)c(=O)[nH]c1=O 13003448 UFCWNDOHOWXBCK-UHFFFAOYSA-N 482.031 3.717 0 40 JHAB COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1OC 13009298 XARRNQAOQGSGHX-UHFFFAOYSA-N 468.575 3.763 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1 13031838 FIIFWKKBYHIRJZ-MOPGFXCFSA-N 461.603 3.523 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(-c3ccc(OC)cc3)c(C)s1)C2=O 13040697 MFJYQFRHJFCETP-UHFFFAOYSA-N 456.568 3.956 0 40 JHAB CCOc1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC 13135158 QWDNZXAHLJPCPH-GXDHUFHOSA-N 484.574 3.837 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500459 QMBCFUAKMFRXKS-DEOSSOPVSA-N 492.580 3.687 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc1OC 13567392 NEJANNTTWWYICT-OAHLLOKOSA-N 471.510 3.701 0 40 JHAB O=C(NCc1ccco1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 13583373 JDPOKFFXSBADLY-UHFFFAOYSA-N 461.337 3.724 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 14125177 DLZOOMPPPRHFIL-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](C)n3c(=O)oc4ccccc43)ccc2OC)cc1 14329999 GCXUYZZNIUAJEP-HNNXBMFYSA-N 497.529 3.612 0 40 JHAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 15821990 TWKLCMVOOJVFHX-UHFFFAOYSA-N 455.971 3.563 0 40 JHAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 16430057 PWOSASCVIPEBAO-MDZDMXLPSA-N 466.588 3.830 0 40 JHAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)cc1 17042970 FSQKUSOIFIRRSO-UHFFFAOYSA-N 483.532 3.958 0 40 JHAB O=c1[nH]nc(SCC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1C1CC1 18974269 DUTKBOZNMJPUGE-GOSISDBHSA-N 465.000 3.762 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1 19499629 WWWIBCLGMNAXSH-HSZRJFAPSA-N 458.566 3.816 0 40 JHAB COc1ccc([C@H](CC(=O)NCCc2ccccc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935838 MJMKSOKMLRKQHG-DEOSSOPVSA-N 452.576 3.806 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(OC)c2)cc1C 20008934 QMHLZMZWSSYLGV-OAQYLSRUSA-N 484.574 3.549 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20235998 FCJIEOYRHCPUCL-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1)c1ccccc1 20245741 PDPBDPXZGPCDSV-SFHVURJKSA-N 480.590 3.673 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC 20493816 VAEDSYCZYKRCRW-UHFFFAOYSA-N 465.578 3.692 0 40 JHAB CCc1n[nH]c(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 21587719 YSNBYWVFYMHAQH-UHFFFAOYSA-N 455.609 3.968 0 40 JHAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCc3nn4c(=O)cc(C)nc4s3)c2n1 21604286 MLSFZUPOMNJJCG-UHFFFAOYSA-N 465.318 3.745 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(F)cc2)cc1 22523394 ASXYSGZWISCUJO-UHFFFAOYSA-N 494.548 3.532 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)CC1 23125501 CTODFFOYHUBVHH-UHFFFAOYSA-N 467.932 3.718 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(CN3CCN(Cc4cccc5ccccc45)CC3)C2=O)cc1 23475373 WIPSSVOBQMFIGI-LJAQVGFWSA-N 486.616 3.867 0 40 JHAB O=C(CSc1ncccc1C(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc2c(c1)OCO2 23956640 SDVMWCKHHXNEDZ-UHFFFAOYSA-N 496.614 3.561 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1 24493840 MKHGAXYSOJCTBS-UHFFFAOYSA-N 488.050 3.938 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1NC(C)=O 24707986 KTYZEKQRZGLGFB-UHFFFAOYSA-N 476.942 3.710 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 25276634 LUWAWXNNESOFEK-UHFFFAOYSA-N 467.551 3.809 0 40 JHAB O=C(COc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCN(Cc2ccccc2)CC1 25424905 JDEXOYLZQQBFRB-UHFFFAOYSA-N 465.557 3.929 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccccc1 28296190 JYFWQLWQLFBEFF-OWXSRONMSA-N 498.608 3.601 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640322 WRTBWTUVDZIRHW-FPOVZHCZSA-N 457.621 3.634 0 40 JHAB O=C(c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC[C@@H]1c1nnc2ccccn12 32865841 RXCJLMYMGUSOAL-HXUWFJFHSA-N 493.614 3.515 0 40 JHAB CC(=O)N[C@@H](CC(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1)c1ccc(Cl)cc1 32885701 ZKAOSWPOZUQDKH-KSMMKXTCSA-N 450.992 3.612 0 40 JHAB Cc1ccc(C(=O)c2ccccc2C(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)cc1C 32905573 VSLFAKSQIWYWKD-UHFFFAOYSA-N 456.589 3.776 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 33451796 WFIONBHTKYKXBJ-AWEZNQCLSA-N 473.986 3.628 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(Br)cc1 35006002 YAONKVTVYDRREN-LVSKKATPSA-N 483.387 3.561 0 40 JHAB Cc1ccc(C)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 35509690 MKSRQTCJAXYYNH-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB CCCn1c(COc2ccc(C(=O)CC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 36775107 ILXMIFRDICIULB-UHFFFAOYSA-N 471.579 3.639 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 38750473 HWEFYAQNJGOSTJ-FQEVSTJZSA-N 498.576 3.920 0 40 JHAB biogenic C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2 40390369 DKXJTFGWQRKCEV-YGRLFVJLSA-N 450.326 3.520 0 40 JHAB O=C1C[C@@H](C(=O)NCc2ccccc2)c2c(nc(Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)N1 40399467 CFYNANGWEOIXKA-OAHLLOKOSA-N 458.305 3.563 0 40 JHAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3cccs3)n2)c1 41104864 JUUGDDWNOOFGEN-KRWDZBQOSA-N 496.614 3.766 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 44885740 KQMGWLYJXFGFIC-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB CCN(CC)Cc1nc(C2(NS(=O)(=O)c3ccc(OCC(C)C)cc3)CCCC2)no1 48309680 NOKWEIJSDZXGLR-UHFFFAOYSA-N 450.605 3.694 0 40 JHAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Cc3cccs3)CC[C@H]1CC(=O)O)=NCC2 49590402 WSHFNIJBDYJWLH-WMZOPIPTSA-N 470.591 3.683 0 40 JHAB biogenic,in-vitro COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)c(Cl)c2)cc1 51316577 PGHUJIFBNLOQGT-UHFFFAOYSA-N 471.926 3.510 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1 57373467 GHLUHCHHYNKLJP-MDZDMXLPSA-N 456.384 3.862 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 64986372 MHRDSMATHLXDLW-QHCPKHFHSA-N 468.531 3.607 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 101164971 GEKYERGDVAXLDG-FQEVSTJZSA-N 453.568 3.682 0 40 JHAB COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(Br)cc2)cc1 102820832 DJAGFGLUBGIFFH-SFHVURJKSA-N 469.295 3.890 0 40 JHAB CC(C)ON1C(=O)[C@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O 104085369 ZNFJTRHVTMNMAF-ZQVSBVTQSA-N 496.001 3.787 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1Cl 138999189 QKVIQQWLYAMNOF-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2cccnc2)cc1OC 222885576 BCKJQYSLCGIOGW-GOSISDBHSA-N 465.525 3.514 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccc(OC)c(OC)c2)cc1 223366873 YOMVIJHFOOSQHS-XLNRJJMWSA-N 464.518 3.825 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 223741203 LNTNCCBXHDNEKN-GOSISDBHSA-N 462.587 3.719 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223799843 USGRIDAKOYMJOI-SFHVURJKSA-N 497.592 3.821 0 40 JHAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1NS(=O)(=O)c1ccccc1 223852647 BSCILXOMJORQPE-QGZVFWFLSA-N 472.588 3.690 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224022147 QUUPYDHGOGAZSI-XMMPIXPASA-N 493.604 3.795 0 40 JHAB O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1cc(Cl)ccc1Cl 224276490 AVNNIKYLGGBTCS-UHFFFAOYSA-N 464.378 3.911 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1nnc(SC(C)C)s1)CN2S(=O)(=O)c1ccccc1 224777806 AQAILZMSQZIMHF-GOSISDBHSA-N 490.632 3.942 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Oc2ccccc2)cc1 224988428 TXJFQSVYRPAOIP-UHFFFAOYSA-N 481.574 3.720 0 40 JHAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)ccc21 225180929 KUDUVRQDVMYGRK-UHFFFAOYSA-N 457.577 3.744 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225851205 RUWNAMOXIBZTEA-UHFFFAOYSA-N 467.538 3.678 0 40 JHAB CC(C)c1cn(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)nn1 257213935 CJTOHFCAJGVABV-SFHVURJKSA-N 468.005 3.984 0 40 JHAB CC(C(=O)N1CCO[C@@H](C(=O)Nc2ccc3nccnc3c2)C1)(c1ccccc1)c1ccccc1 257228818 FVJRPELFAYVSGO-RUZDIDTESA-N 466.541 3.802 0 40 JHAB O=C(C[C@H]1CN(C(=O)CCn2ccccc2=O)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257261246 LGIJFVKIZSEWCL-REWPJTCUSA-N 486.012 3.591 0 40 JHAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(Cn4cccn4)cc3)ccc2c1N 257327988 XDRITYXDDJRMIC-HXUWFJFHSA-N 474.590 3.850 0 40 JHAB COc1ccccc1CN(CC(=O)O)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(C)cc1 257344468 ZXJBYLXBNYHUHK-DEOSSOPVSA-N 472.541 3.684 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1OC 260926388 ISOBGSZPOUDAEB-QGZVFWFLSA-N 478.611 3.788 0 40 JHAB C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)CCC2 260932717 MINFRIHTRJMTRN-WAIKUNEKSA-N 456.608 3.877 0 40 JHAB COC[C@@H](C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408622526 PCDWWPUMLUFURL-CQSZACIVSA-N 475.394 3.657 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(C)cc3)C2)cc1Cl 408626991 XBGFZWOWXQQFCL-GOSISDBHSA-N 450.988 3.764 0 40 JHAB CCn1c(S/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632232 ICDTUKQLHXAREJ-OCKHKDLRSA-N 485.518 3.663 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408638623 CUSPZFCBHYODGC-CDHQVMDDSA-N 496.947 3.987 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5)C4)c3)C(=O)[C@@H]2C1 408644882 TXOHUFVBVYXLTL-YFXJRYMSSA-N 458.514 3.799 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 408652210 FUIBBWDZVARVEB-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408652910 PCZFMRJJZKUGIK-WWLNLUSPSA-N 466.921 3.620 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)cc1 408656780 JCVJMJIFYGPVHZ-IBGZPJMESA-N 482.533 3.577 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1cccs1 408769831 PKOOCEYIYGAERD-FNGUVFISSA-N 468.600 3.647 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccccc1 409209385 GMZYZCZTKGWGTP-FYJGNVAPSA-N 475.476 3.945 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC 409228410 YOQGDVZUYSGPIQ-LFIBNONCSA-N 457.932 3.753 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCCOC(C)C)S(=O)(=O)c1ccc(C)cc1 409325861 BZEWDJURMOHGIR-UHFFFAOYSA-N 469.003 3.784 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2nccs2)n1C 409341749 FJVCZHCHICZFHC-OAHLLOKOSA-N 465.004 3.783 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409356683 HCNJBUBRUHMJDV-LBPRGKRZSA-N 465.004 3.938 0 40 JHAB Cc1cnn(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(Cl)cc4)C3)c2)c1 585281656 OAHMEJKFQLMZMF-UIOOFZCWSA-N 486.012 3.691 0 40 JHAB Cc1ccc(F)cc1C(=O)N1CC2(C1)[C@@H](C(=O)N1CCCC1)c1ccccc1C(=O)N2C(C)C 1549166760 HYVCNGUOEGUVOW-HSZRJFAPSA-N 463.553 3.599 0 40 JHAB COc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 891270 DLTHQQQGQLVJLY-GOSISDBHSA-N 481.574 3.686 0 40 JHAB COC(=O)c1cc(COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)oc1C 2643319 MWQWUBOPVOTMFP-UHFFFAOYSA-N 469.515 3.873 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)sc2c1CCC2 2720578 DDKNYFSWISWBAZ-UHFFFAOYSA-N 482.587 3.873 0 40 JHAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@@H](C)Cc4cn(C)nc4C)c3n2)cc1 2770198 MHMFKPCAROCESW-ZDUSSCGKSA-N 454.481 3.745 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccccc1 2856553 HRDQABLIYSYVQU-VHUCWBOISA-N 489.416 3.622 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(Cc3cccc4ccccc34)n2N)cc1 3220420 BJUKULVBAQCZCQ-OAHLLOKOSA-N 460.563 3.814 0 40 JHAB C[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)c1ccccc1 3286685 UFUSOHIKLXYQCX-SFHVURJKSA-N 456.498 3.560 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3414255 PSOMIQZBCNPYKW-KIXDWZFYSA-N 476.602 3.647 0 40 JHAB COc1cc2cc(CN(CCCO)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 6239392 MTHPWGBOBJVBOS-UHFFFAOYSA-N 461.971 3.780 0 40 JHAB COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)cc1OC 6461682 ITJSUHHBBCRTLQ-HXUWFJFHSA-N 491.338 3.716 0 40 JHAB CCN(C(=S)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)OC)c1ccccc1 8666356 LHMMGCIZYUBKOO-FCHUYYIVSA-N 455.624 3.703 0 40 JHAB O=C(NCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(Br)cc1 8705274 XGLSZAJDDUUDLS-GOSISDBHSA-N 459.340 3.704 0 40 JHAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccc(Br)s2)o1 8735583 XOPNBQWPRKJHBU-IBGZPJMESA-N 459.325 3.844 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 8764995 DRWOXYHLJRPGPQ-FJRSXGRASA-N 488.547 3.535 0 40 JHAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2N)cc1 8825748 AHCUWCJKRLGDOD-UHFFFAOYSA-N 466.611 3.524 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccc2c(c1)OCCO2 8832861 OPMLGNNRADUBMN-UHFFFAOYSA-N 474.707 3.843 0 40 JHAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@H]1CCCc2ccccc21)C(C)C 8880255 MWXHWDLXATWLMA-URXFXBBRSA-N 452.551 3.577 0 40 JHAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 8936935 RFECKHDSPQPOJS-DEOSSOPVSA-N 472.492 3.684 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(OC)cc4)ccc1c23 9067966 UITWBPNSXFODSO-JOCHJYFZSA-N 479.558 3.620 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4cccnc4)nc3c2[C@H]1c1ccc(OC)c(OC)c1 9303021 WCQARQIWUDGTQX-FQEVSTJZSA-N 473.489 3.565 0 40 JHAB CCOC(=O)[C@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 9382898 XUCXCADQIKDWRY-AWEZNQCLSA-N 470.576 3.744 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9411780 WKQKLJIVQXZGDP-HXUWFJFHSA-N 499.658 3.656 0 40 JHAB CC(=O)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 9492434 CYNPNNJLUAZSAL-UHFFFAOYSA-N 453.589 3.746 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccccc1F 9492632 RNCARCNRLJCCLL-UHFFFAOYSA-N 478.523 3.507 0 40 JHAB O=C(CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12)N1CCN(c2ccccc2)CC1 9829048 ZMEVQECVVGWGFQ-UHFFFAOYSA-N 464.982 3.886 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 9951109 VSCNKBJBZPRXMU-OAQYLSRUSA-N 499.633 3.708 0 40 JHAB O=C(COc1ccc(I)cc1)NCc1ccccc1CN1CCCCC1 10280865 RMQAILAGVHYSKG-UHFFFAOYSA-N 464.347 3.972 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10337850 CELFWKXQVMMDPR-UHFFFAOYSA-N 456.539 3.773 0 40 JHAB O=C(NC1CCN(C(=O)c2ccco2)CC1)c1nn(-c2ccc(F)cc2)c2c1CCCCC2 11531053 QFEXJXKJLLYTOH-UHFFFAOYSA-N 450.514 3.908 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCn1nc(-c2cccs2)oc1=O 11653559 OZEVFVRZYFLXRJ-UHFFFAOYSA-N 494.529 3.863 0 40 JHAB NC(=O)[C@H]1CN(C(=O)CSc2nc(C3CCCCC3)n(-c3ccccc3)n2)c2ccccc2O1 11869017 BKWAGMMIZFDIIX-OAQYLSRUSA-N 477.590 3.687 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCn2cccc2[C@@H]1c1ccc(Br)cc1 12361460 GFTOFXADWUWKDU-NRFANRHFSA-N 475.364 3.816 0 40 JHAB CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(CCc3c(C)[nH]c4ccccc34)c(=O)[nH]c2=O)N1 12372364 CVEJYJOVFFGZAQ-UHFFFAOYSA-N 473.377 3.733 0 40 JHAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1F 12551242 YGGNNMKMSXZXDZ-OAQYLSRUSA-N 490.988 3.519 0 40 JHAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12747355 QVQDHHHPXCTDTD-KRWDZBQOSA-N 487.430 3.981 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC[C@@H](c1ccco1)N1CCCC1 12814979 LDUDVCDOVSBARD-INIZCTEOSA-N 454.577 3.733 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(Oc2ccccc2)c1 12985875 YJYKWIIWHRACEM-UHFFFAOYSA-N 498.557 3.526 0 40 JHAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 12988553 HQCOVXLDCMYNNH-DFBJGRDBSA-N 483.952 3.632 0 40 JHAB CC[C@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13065102 CWAYTNINEKZNHP-XMMPIXPASA-N 474.609 3.710 0 40 JHAB CC(=O)N1C[C@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)Oc2ccccc21 13113344 QTESRTPISKSDMR-HXUWFJFHSA-N 454.914 3.941 0 40 JHAB CCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(OC)cc2)=C(C)Nc2nc(CCCO)nn21 13132205 ABVUUQNQMDJGPJ-QHCPKHFHSA-N 463.538 3.538 0 40 JHAB COc1cccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)c1OC 13567510 FKXSZIZZKCPBFM-MRXNPFEDSA-N 455.511 3.703 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccc(Cl)cc1F 13572354 BOWYPRFQEASOCA-OLZOCXBDSA-N 451.976 3.717 0 40 JHAB O=C(O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 13677211 LDCVRJVDYPJXMW-AWEZNQCLSA-N 471.362 3.872 0 40 JHAB O=C(NC[C@@H](O)c1ccccc1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 13690023 COAHJAHKXSBBTJ-LJQANCHMSA-N 453.545 3.561 0 40 JHAB O=C(Nc1ccccc1)N1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 14140839 HZXIUJYYIGEOKI-UHFFFAOYSA-N 492.601 3.902 0 40 JHAB CCCNC(=O)[C@@H]1CN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c2ccccc2O1 14170872 JHPJPLSZPVEKCE-VWLOTQADSA-N 482.540 3.628 0 40 JHAB C[C@@H](NCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1 14183666 OGLKKOORJUTMCZ-JPYJTQIMSA-N 450.560 3.908 0 40 JHAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 14240406 YLBIQOJQAFXLGY-INIZCTEOSA-N 476.913 3.850 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)c(C)c1 15019274 OWDCZQAANFZJHY-INIZCTEOSA-N 451.552 3.649 0 40 JHAB COc1ccc(C2=NO[C@@H](Cc3c(Br)c(OC)c4c(c3OC)OCO4)C2)cc1 15084767 NRNQJRODYBTXSE-ZDUSSCGKSA-N 450.285 3.939 0 40 JHAB CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC 15897333 BDAAZHLJQKSPEQ-UHFFFAOYSA-N 474.623 3.552 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)CC1 16059441 ANTAPTWISVLJBF-UHFFFAOYSA-N 451.548 3.902 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c(OC)c1 20039702 DUWYNSNXHLFMKM-RUZDIDTESA-N 468.575 3.684 0 40 JHAB COCCn1c(SCc2ccc(F)cc2)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 20227807 CZOSZWQMGFDRDN-LJQANCHMSA-N 490.626 3.924 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(F)cc1 20245285 NRNLDSZBMKNQLC-UHFFFAOYSA-N 453.845 3.749 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccc(Cl)cc2)Oc2ccc(Cl)cc21 20491703 MNPLTHVSKSBIDX-SFHVURJKSA-N 475.419 3.570 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 20572281 BALSSSKUZWURQG-DFIMXKNXSA-N 498.489 3.614 0 40 JHAB COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 22428083 YCOGTWKGQSUFPO-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(C(=O)O)cc1 22565040 JGKMIRRNVPSCEL-LPYMAVHISA-N 458.495 3.743 0 40 JHAB COc1ccc(OC)c(CN2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)c1 22915371 GMNPPLMBKJCQKL-UHFFFAOYSA-N 476.602 3.987 0 40 JHAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(C3CCCC3)CC2)cc1OC 22928594 DYYBPHVXKXMBQT-DEOSSOPVSA-N 454.619 3.845 0 40 JHAB O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)CC1 23142750 XSYZOJSPUPIMLX-LJQANCHMSA-N 479.968 3.591 0 40 JHAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N(C)C[C@@H]3COc4ccccc4O3)nc2n1 23184398 PCTFDOGXHTVMKN-LJQANCHMSA-N 475.574 3.945 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 23956359 AANBSIAQVHUIKF-VWLOTQADSA-N 479.602 3.599 0 40 JHAB CSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 24193064 ZQXWBZJHIQHRJY-JOCHJYFZSA-N 450.560 3.782 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1 24357650 VMEWKAVGXUFQSH-ZCYQVOJMSA-N 499.523 3.706 0 40 JHAB CC(=O)N(c1nc(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cs1)c1ccccc1F 24852218 XAHVGSTXIBUNMI-ZDUSSCGKSA-N 467.478 3.695 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1nnc(C(C)C)s1)n2CC 25323554 IQCFCPPIAPFTHB-UHFFFAOYSA-N 478.644 3.633 0 40 JHAB O=C(Cc1csc(-c2ccco2)n1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 25479592 WHPWZUJSNPPCPU-UHFFFAOYSA-N 457.577 3.710 0 40 JHAB NC(=O)N[C@@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(Br)c1 26562957 HTPYZBKSQJAAIV-SFHVURJKSA-N 465.779 3.551 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c1 29085251 NQAWEWLWGKESCH-UHFFFAOYSA-N 474.652 3.931 0 40 JHAB CC(C)NC(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c1 32818867 ICJSTHQVNLNARP-SANMLTNESA-N 473.533 3.775 0 40 JHAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)C[C@H](NC(C)=O)c2ccc(Cl)cc2)CC1 32882167 IYSYUJGXXJGGBP-GMAHTHKFSA-N 492.403 3.619 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2nc3c4scc(-c5ccc(F)cc5)c4ncn3c2=O)cc1 33277253 UGSYELLRWGWXAT-UHFFFAOYSA-N 461.478 3.753 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nccn3c2=O)cc1Cl 33308998 HLMDJAKABPMLGU-UHFFFAOYSA-N 453.886 3.601 0 40 JHAB C[C@H](NC(=O)NC[C@H]1CCC[C@@H](CNC(=O)N[C@H](C)[C@@H](O)c2ccccc2)C1)[C@H](O)c1ccccc1 35188615 NDOPSHDTPFIOSL-GFRJORTISA-N 496.652 3.635 0 40 JHAB COCCCn1c(S)nc2cc(C(=O)N(Cc3nnc(-c4ccccc4)o3)C(C)C)ccc2c1=O 39995541 ZGONCUIKJMMIKD-UHFFFAOYSA-N 493.589 3.823 0 40 JHAB CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c1 40150635 MYXCPKKJAUYNBU-HOTGVXAUSA-N 494.013 3.528 0 40 JHAB CC(C)(NC(=O)NCc1cccc(Br)c1)C(=O)Nc1ccc(N2CCCC2)nc1 40155406 KWPCFOQCFVCYIK-UHFFFAOYSA-N 460.376 3.661 0 40 JHAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)CC(=O)N2 40390564 MBHFMQOGFHLVMF-OLZOCXBDSA-N 463.460 3.622 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(CNC(=O)c4cccc(Br)c4)nc3s2)cc1 41089848 YEQYZDWVVZXURA-UHFFFAOYSA-N 455.337 3.819 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)c(OC)c1 57315568 JTQHPQLIEIPTEM-UHFFFAOYSA-N 456.305 3.744 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 57607694 QPNYOGDELIEZOF-JOCHJYFZSA-N 476.556 3.652 0 40 JHAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@]21O 59410359 ZIXDIMQUKHSJHV-MWRVFVKCSA-N 477.045 3.740 0 40 JHAB biogenic C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]1C 62573982 ULUXDLBHMUHQSG-LZJOCLMNSA-N 479.620 3.834 0 40 JHAB COC[C@@H](C)n1c(COc2ccccc2F)nn(CN2CCN(c3ccc(O)cc3)CC2)c1=S 62674484 FFELENBEXPQXMG-GOSISDBHSA-N 487.601 3.825 0 40 JHAB C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@H](Cc1ccccc1)CN1CCCCC1 65626738 NHBODSOCYKHPEK-SJLPKXTDSA-N 478.456 3.842 0 40 JHAB Cc1ccc(Cl)cc1NCCCn1c(Br)nc2c1c(=O)n(CC(C)C)c(=O)n2C 96306452 GSWPXLXYDVCYJT-UHFFFAOYSA-N 482.810 3.779 0 40 JHAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(NC(C)=O)ccc21 100877733 BLQJNRHPIPPKBS-ATJXCDBQSA-N 476.352 3.728 0 40 JHAB O=C(CC(=O)Nc1sc2c(c1C(=O)O)CCCC2)Nc1sc2c(c1C(=O)O)CCCC2 101103832 YPICOTGMYIIOIK-UHFFFAOYSA-N 462.549 3.931 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1cc(OC)ccc1OC 103828718 PVPDLLAUZGOHOJ-QFIPXVFZSA-N 469.563 3.913 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)C(C)C)cc1 138592407 TUOBZEYKLCMCHC-FQEVSTJZSA-N 481.578 3.680 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 222537578 IVVYRYKFLJPTRH-NVXWUHKLSA-N 466.987 3.635 0 40 JHAB CN(c1ccc(OCC(=O)NCCSCc2c(Cl)cccc2Cl)cc1)S(C)(=O)=O 223169694 IVXYPCXJVVXYRT-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224120609 HPIIRSRVDRRVBP-HSZRJFAPSA-N 487.666 3.694 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cccc(C)c1)S(C)(=O)=O 224529439 QSILWNFSJHMURD-DEOSSOPVSA-N 457.640 3.842 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 224687848 PWPDFKVXMLVFSD-UHFFFAOYSA-N 455.624 3.528 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224776189 JKRAOFVHYIPVHV-SFHVURJKSA-N 464.031 3.715 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224987560 SGUBZBRKMUPILV-RTBURBONSA-N 494.057 3.746 0 40 JHAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225556984 PZHKSKJMJIFSTJ-OAHLLOKOSA-N 495.388 3.761 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225567143 CFBOSZGXHXAIOP-AUSIDOKSSA-N 491.629 3.622 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)s2)cc1 225761517 KMIUDAQNELEDIA-UHFFFAOYSA-N 450.973 3.567 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 225999306 RTZBABLDFGHEJD-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB COc1ccc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1F 257203832 ARWADWMNHSKUOQ-SANMLTNESA-N 488.531 3.524 0 40 JHAB COc1ccc(C(=O)N2CCC3(CC2)C[C@@H](Cc2cccc(F)c2)N(CC(C)C)C3=O)cn1 257231217 GFVGKGHPSQAXDW-JOCHJYFZSA-N 453.558 3.951 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3cccc4[nH]ccc34)CCO2)CC1 257261729 LIOIDSIWYNWKRN-MHZLTWQESA-N 497.039 3.635 0 40 JHAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)cc2F)C1)N1CCOCC1 257297235 RGLWQQDWNGGAGA-RUZDIDTESA-N 476.495 3.654 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 260923879 UPTFSJBRCUXAHX-RTWAWAEBSA-N 487.666 3.908 0 40 JHAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1I 260926962 XEHHBBFRKVHWBH-FSPWUOQZSA-N 482.391 3.783 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)o2)c1 408639497 XXTIEXJHAYCRIG-UHFFFAOYSA-N 460.899 3.866 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1C 408668828 RDOWRAJPRGFSGG-YSZBQJHXSA-N 458.514 3.718 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1nnc(C)s1)C2=O 408683057 HGSZWLSVDUQJEC-UHFFFAOYSA-N 478.530 3.567 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 408705534 ICHWIPFZJYJNIB-UHFFFAOYSA-N 459.612 3.970 0 40 JHAB COC(=O)c1cc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)ccc1Cl 408706395 LRRAZYIMQGCAEX-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB CCOCCCNC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409310331 AHZGFYZZPRREGF-UHFFFAOYSA-N 459.395 3.727 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(C)cc1 409388529 DIPCDRUIIFLYRF-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB O=C(N[C@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1ccc(=O)n(-c2ccc(F)cc2)n1 559824974 HZCJVUORAJALFD-HSZRJFAPSA-N 469.476 3.667 0 40 JHAB COc1ccc(-c2nc(-c3cc(C)n(-n4cnnc4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547208940 MSMFFBRYHHKEFV-UHFFFAOYSA-N 458.478 3.708 0 40 JHAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CCCN(c2cnccn2)C1 29754062 YUZDMUQNHQRPNV-OAHLLOKOSA-N 450.370 3.877 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)C2CCN(C(=O)C(C)(C)C)CC2)sc2c1CCCC2 21511047 CNGBIYDQQIGINC-HNNXBMFYSA-N 492.638 3.959 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 11914012 BQAONCNLJOFLSA-WZONZLPQSA-N 487.961 3.956 0 40 JHAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 928138 SRJUKKHFZVPFCY-OAQYLSRUSA-N 467.591 3.601 0 40 JHAB COC(=O)c1sc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)nc1C 12016355 BJZSQWOLGRSPSU-UHFFFAOYSA-N 460.515 3.918 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC(C)CC2)cc1 6409913 KJXHFDBNYBGSIV-DEOSSOPVSA-N 458.566 3.701 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](C)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102088084 QTQJEBFRRPZPPX-CODIVHPUSA-N 463.759 3.791 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 10030202 HOXGVTAWJIQESB-MRXNPFEDSA-N 475.578 3.592 0 40 JHAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(F)c1 8607547 UICAJVQEMMEVRZ-UHFFFAOYSA-N 464.478 3.777 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN(C/C=C/c3ccccc3)CC2)ccc1C 22787016 FPJSLGAZLAVVSN-UQNNOOFXSA-N 498.693 3.684 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 22803292 OKELCIMRVXYWPI-GDLZYMKVSA-N 484.600 3.827 0 40 JHAB COc1ccc(OC)c(C(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)c1 9166231 WSZSIAZXQDWHAW-UHFFFAOYSA-N 466.440 3.660 0 40 JHAB CCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccco2)nc2cc(S(N)(=O)=O)ccc21 9467499 GUCZDSOOHXCLCO-UHFFFAOYSA-N 484.603 3.618 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)sc(C)c1-c1ccccc1 9592792 YHHWBBGIESWBQK-UHFFFAOYSA-N 491.529 3.671 0 40 JHAB C[C@H](OC(=O)Cn1nc(-c2ccccc2)oc1=O)C(=O)Nc1ccc(OCc2ccccc2)cc1 9594791 SXZXYSUHHOFYDW-SFHVURJKSA-N 473.485 3.653 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)c1C 9690418 FRRPPEREVVDVMG-UHFFFAOYSA-N 458.902 3.658 0 40 JHAB C[C@H](C(=O)NC1CC1)N1CCN(Cn2nc(-c3sc4ccccc4c3Cl)oc2=S)CC1 23247971 FDCXWWQZBFSJKV-CYBMUJFWSA-N 478.043 3.983 0 40 JHAB O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCN(Cc2ccccc2F)CC1 23440916 QKYHXVIHMQNKIH-UHFFFAOYSA-N 457.505 3.580 0 40 JHAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1N1CCCC1=O 23508780 DWUWMQDKMHWPJA-KRWDZBQOSA-N 475.998 3.815 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCCN12 103507488 LFDIDPHFTVIRKW-JSAFQYNZSA-N 470.356 3.839 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(N)s2)cc1OC 12549553 FWOLIIJYCLHACK-ZDUSSCGKSA-N 461.594 3.669 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@H](C)N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1 102915404 PNEXVGYTNPQBOK-WQTXXOFMSA-N 464.518 3.554 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150786 KEUXWOYRIDJUSH-AZXNSQLWSA-N 454.548 3.503 0 40 JHAB O=C(CCc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 25361218 MWGYTKAIUCMEKE-UHFFFAOYSA-N 478.014 3.532 0 40 JHAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1O[C@@](C)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)C(C)C 100741930 AQOHICYLWWFGDN-ZONSVWCZSA-N 468.660 3.510 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C(=O)OC(C)C)o2)cc1OC 20760024 LWVTUMDHYXZFHM-UHFFFAOYSA-N 471.535 3.974 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2cc3cnn(C(C)C)c3nc2C)c1 12631893 KLXJAAWYVVOWGQ-UHFFFAOYSA-N 472.615 3.669 0 40 JHAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)NCc1ccc(F)c(Cl)c1 57427436 ZBYTXVJUUWKAPN-UHFFFAOYSA-N 450.695 3.782 0 40 JHAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1)(C3)C2 101469015 GXJQPARDGJNBBX-LLFPQRGQSA-N 463.372 3.794 0 40 JHAB CCc1ccccc1O[C@@H]1C(=O)N(CCCCN2CCOCC2)[C@H]1c1cc(OC)ccc1OC 48237314 ICJLJAQZPGMOQV-UIOOFZCWSA-N 468.594 3.710 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 10109495 VWUJFMPLJGKZAV-QYBDOPJKSA-N 492.601 3.564 0 40 JHAB COc1cccc(N2CCN(c3nc(C)c(Cc4ccc(Br)cc4)c(=O)[nH]3)CC2)c1 21266963 JSDSUSASOVHPRM-UHFFFAOYSA-N 469.383 3.767 0 40 JHAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1Cl 12771914 PFBVLLGLEKBZQO-HNNXBMFYSA-N 491.935 3.801 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1 20004751 CTEJHCYJSGVVOD-JOCHJYFZSA-N 480.586 3.547 0 40 JHAB O=C(c1cc(F)ccc1Br)N1CCN(Cc2nc(-c3cccs3)no2)CC1 12795036 OFHUUMXEYSYKEU-UHFFFAOYSA-N 451.321 3.658 0 40 JHAB CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccncc4)[C@@H](C)[C@@H]3[C@H]2O)CC1 20467025 LGIDDGJQRFCDMS-GDQGXXANSA-N 455.643 3.898 0 40 JHAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1OCC 10707882 IVXOKCJBAGZETR-UHFFFAOYSA-N 478.636 3.571 0 40 JHAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409173527 JIHYELBZYYCLEP-REZTVBANSA-N 491.319 3.861 0 40 JHAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1 12855590 SYQFDHSPJWJDMQ-DEOSSOPVSA-N 490.597 3.901 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)NCc3ccc(C)cc3)c2)c2c(c1=O)CCCC2 46027568 VYNAIJPKDXLEJQ-UHFFFAOYSA-N 451.592 3.904 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)c1 3427515 PCBHJPIPHHHGHL-QFIPXVFZSA-N 467.522 3.538 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 8400480 OOGUWAWHHBHYNE-UNOMPAQXSA-N 454.504 3.612 0 40 JHAB CCOc1cc2c(cc1CNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)O[C@@H](C)C2 13128019 IRZXFTXYKIZVMY-YJBOKZPZSA-N 461.605 3.618 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C)cc2C)cc1 409025662 XQBOIJXPKLVSBY-UHFFFAOYSA-N 451.548 3.545 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1 408668469 UVTXQBBNELHOIR-KNXBSLHKSA-N 464.518 3.806 0 40 JHAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)NCc4ccc(Cl)cc4)nc23)c(C)c1 65151094 HWHPXJRYMQZJQY-UHFFFAOYSA-N 453.955 3.629 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCc1nc(N)nc(Nc2ccccc2)n1 8749024 YFHFOVZUBXKHMS-UHFFFAOYSA-N 454.947 3.851 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)C2=O)c1 14184256 CXLDCJJEICOTJW-RCZVLFRGSA-N 463.559 3.738 0 40 JHAB COc1ccc(-c2nnc(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)o2)cc1 18258039 BRBCTEBIDSAWSF-UHFFFAOYSA-N 466.519 3.908 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408664110 YTELQCUJANDAOC-WOJBJXKFSA-N 454.910 3.764 0 40 JHAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N1CCCc2ccccc21 8862488 KBZBVNCNKMZLHH-UHFFFAOYSA-N 498.630 3.983 0 40 JHAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 15095870 FHGTXCUDEIDABZ-INIZCTEOSA-N 453.493 3.617 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)C(=O)N([C@H]3CCCC[C@@H]3C)C2=O)c1 8848587 UGFLTWMKOOGMCG-UWJYYQICSA-N 476.533 3.555 0 40 JHAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)Nc4cccc(Br)c4)cnc23)c1 67235590 ZPHNWPPQCWSSOO-UHFFFAOYSA-N 467.323 3.812 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)c(OC)c1 67318076 WDQQGZTYOLCUBZ-UHFFFAOYSA-N 483.484 3.769 0 40 JHAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024862 YQDIDOVHOJBEOF-LMMUWCHVSA-N 476.964 3.583 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 408700191 BRRTUYUUKARGHE-UHFFFAOYSA-N 460.596 3.544 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)C2CCN(C(C)=O)CC2)c1 9222653 SMYRKUSJQZDAFI-UHFFFAOYSA-N 473.595 3.706 0 40 JHAB Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)Nc1ccccc1N1CCOCC1 9223993 KYJHLFRBXYIERO-UHFFFAOYSA-N 497.592 3.744 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccc(Cl)c1Cl 9283543 LQPDFPLJLGFGAL-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB O=C(c1cc(F)c(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9313666 XTNPBASSAKGOGF-UHFFFAOYSA-N 450.894 3.918 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)n1 9302546 PLKBQRCMFYDBHC-LLVKDONJSA-N 484.529 3.899 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C)sc2c1CC(C)(C)NC2(C)C 9377662 XQTHCZQTMKCMKP-UHFFFAOYSA-N 477.656 3.821 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)c2)S1 9389808 LSGHHTSYJXOWHC-VFNWGFHPSA-N 496.589 3.575 0 40 JHAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OC 9409279 XMJZAHVVAPNLLF-XMMPIXPASA-N 451.523 3.897 0 40 JHAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cc(Br)c(O)c(OC)c1 9409072 KUSNLBSYMYJRDF-FQEVSTJZSA-N 488.338 3.841 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 28207356 CLNZDYJRTICCJB-UHFFFAOYSA-N 472.950 3.839 0 40 JHAB COc1ccc(COC[C@H](O)CN2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1OC 84667954 VFVVBZGRMUSNBO-UYAOXDASSA-N 471.623 3.570 0 40 JHAB O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCc1ccc2c(c1)OCO2 95613837 CUMUDCLJLQUWTR-UHFFFAOYSA-N 478.508 3.619 0 40 JHAB biogenic Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1 22791134 HWQBJXIBKDNIOJ-MHZLTWQESA-N 476.646 3.827 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(F)cc4)c(OC)c3)C2=O)o1 33777689 JTVKZLUGMQEBEC-ODLFYWEKSA-N 480.448 3.886 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O 409127422 HJPBZPZUOOOELG-UHFFFAOYSA-N 475.954 3.576 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c2nc3ccccc3s2)c1 32810315 OPNPZIHKRPVYPQ-UHFFFAOYSA-N 473.558 3.888 0 40 JHAB CCN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 33423193 AGLFOFCVLZMCGM-UHFFFAOYSA-N 452.576 3.935 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12 64590734 ZOZOMEBQLFURHM-UHFFFAOYSA-N 481.559 3.795 0 40 JHAB O=C(NC1(c2ccc(Br)cc2)CC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 48312469 JUCVFOZYHSTWLP-UHFFFAOYSA-N 475.364 3.940 0 40 JHAB CC(C)Sc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 225847289 UTLBZWKTVSBTTH-UHFFFAOYSA-N 455.414 3.750 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399408 PCBWNMLMVIJNIS-AWEZNQCLSA-N 453.886 3.548 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1nnc(SCC(C)C)s1 225218306 GOLCLEMUSFYEAN-UHFFFAOYSA-N 484.669 3.651 0 40 JHAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224263713 SNXPYJGQQHLNKA-JOCHJYFZSA-N 462.612 3.587 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223232627 HXAOYTAJNWVHJX-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223362199 FBLTVCCRORXWIN-FQEVSTJZSA-N 490.387 3.923 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)c1 223781121 JRYKIUGCJYPJSE-IBGZPJMESA-N 454.567 3.867 0 40 JHAB Cc1cc(C)c(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c(C)c1 224678665 ZLWZKURSBGXZOV-UHFFFAOYSA-N 457.640 3.680 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O 260740968 CFPMHRZUPNLTSE-AUUYWEPGSA-N 454.976 3.779 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1OC 260926634 JCZQNSOZQDVARL-SJORKVTESA-N 460.596 3.615 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2ccc(F)c(F)c2F)c1 12631275 PUIVEODEEQXEQW-UHFFFAOYSA-N 480.530 3.722 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(OC)cc1 12709992 XRFWEHVMBDIHIX-UHFFFAOYSA-N 480.565 3.684 0 40 JHAB Cc1cccc(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc3sc4c(c3c2=O)CCCC4)c1 13137872 JTXKMIUJOQLYSM-GOSISDBHSA-N 470.620 3.946 0 40 JHAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 13494231 PDMKXNKODXVKQP-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499061 JFZUDXPOSHOHBY-DEOSSOPVSA-N 492.580 3.687 0 40 JHAB Fc1ccccc1N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1 13504404 XWBXNKLPFLMSGX-KNQAVFIVSA-N 456.953 3.556 0 40 JHAB CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3ccco3)c21 15671069 BWTRCWDAUVJSPA-OAHLLOKOSA-N 453.358 3.867 0 40 JHAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1Cl 16214915 ZECUOIIEANFPNW-UHFFFAOYSA-N 460.983 3.907 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)c1 18244728 KPZPUOLIDXERTO-ROEJJBDBSA-N 476.529 3.579 0 40 JHAB O=C(CN1CCc2ccccc2C1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643578569 GMSOPOMCBKBMLW-UHFFFAOYSA-N 491.676 3.711 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)n1 6577512 LLSMTTGHPJNZAP-UHFFFAOYSA-N 452.609 3.946 0 40 JHAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3)s2)cc(OC)c1OC 9364222 FITWAMOVTKGALO-UHFFFAOYSA-N 474.564 3.855 0 40 JHAB COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)Cc3ccc4c(c3)OCO4)nc12 9521067 DYZWHRVXXCXOSR-UHFFFAOYSA-N 457.552 3.570 0 40 JHAB COc1cn(CC(=O)Nc2cccc(C)c2C)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 17135673 PUBXEZCILBROCV-UHFFFAOYSA-N 478.568 3.574 0 40 JHAB Cc1ccccc1-c1noc(-c2cccn(CC(=O)NCc3ccccc3Br)c2=O)n1 49002612 RCDUUFXXUPKECR-UHFFFAOYSA-N 479.334 3.953 0 40 JHAB COc1ccc(N2C[C@H](C(=O)N(Cc3ccc(C(=O)NCC(F)(F)F)cc3)C3CC3)CC2=O)cc1 29383574 NIWKYRMICPQJHL-GOSISDBHSA-N 489.494 3.531 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100873641 OYQLIIHXHPYUNQ-RFBIWTDZSA-N 495.626 3.719 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=Cc4ccccc4N2[C@H]3C(=O)n2nnc3ccccc32)c(C)c1 247850333 AEWDXOCFAGWXFQ-KEVKATSASA-N 489.535 3.778 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20902283 CYTSCVCHOUKSTQ-UHFFFAOYSA-N 481.556 3.680 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OC 663604 KPIDYBKSDBLAQW-OVCLIPMQSA-N 482.249 3.540 0 40 JHAB CCCc1nc2oc3c(N4CCN(C(=O)OCC)CC4)ncnc3c2c2c1COC(C)(C)C2 2433584 GRVJZRLJPGGHIJ-UHFFFAOYSA-N 453.543 3.853 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(C)c2OC)CC1 4125395 HCNQFWGBOVOVJH-UHFFFAOYSA-N 475.014 3.842 0 40 JHAB CC(C)C[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6135013 WUIBERIGRIOINZ-INIZCTEOSA-N 478.018 3.598 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)[C@@H](C)Oc4ccccc4)cc3)nc2s1 8607915 PZPJPMLYSCRNLY-MRXNPFEDSA-N 492.557 3.867 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccc(C)s2)ccc1Cl 8686875 KCGUDBNWGOWOLA-UHFFFAOYSA-N 493.994 3.888 0 40 JHAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1 8708347 XTBUYRGYFBKTST-RUZDIDTESA-N 466.541 3.659 0 40 JHAB Cc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)c1cc(C)n(CCc2ccc(Cl)cc2)c1C 8824389 BZXLAJFZCUYZDB-UHFFFAOYSA-N 455.942 3.960 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c1 8923279 VDNKGADVDUTWOC-HXUWFJFHSA-N 473.481 3.693 0 40 JHAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1 8972628 XJZCBAWXWMPCRT-MRXNPFEDSA-N 463.969 3.949 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9185572 SZXFTLFDOZCYIQ-ZDXQCDESSA-N 488.496 3.762 0 40 JHAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 9226007 DHKDUXDDMGAVCE-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 9283401 AESXOBKKDSKKCF-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB Cn1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(-c2ccc3c(c2)OCCCO3)n1 9339413 ZJWAFNCCUYNVGX-BVZFJXPGSA-N 460.534 3.994 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)n2-c2ccccc2)c1 9368031 BGUDSLWYGZODGL-UHFFFAOYSA-N 490.589 3.621 0 40 JHAB COc1ccc(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)cc1 9439386 GNNKDLOSCOPDST-ZDUSSCGKSA-N 484.368 3.573 0 40 JHAB Cc1c(NC(=O)CSc2ccccc2C(=O)NCc2ccco2)c(=O)n(-c2ccccc2)n1C 9439654 HOJMBMBXDLRURP-UHFFFAOYSA-N 476.558 3.738 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)cc1C 9496780 VQJYDPSCTKZQSY-FQEVSTJZSA-N 471.604 3.661 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2C)c1 9668823 CRKBTVPCWYXKCQ-UHFFFAOYSA-N 478.574 3.855 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 9730184 UVYNCXPIURWJLV-UHFFFAOYSA-N 463.607 3.677 0 40 JHAB COc1ccccc1CNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12 9831349 XKVWFEFAXJZUHT-UHFFFAOYSA-N 481.556 3.545 0 40 JHAB CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)COc3ccccc32)c2c[nH]c3ccccc23)cc1 9847212 HVSMWIBXHBAJJP-QFIPXVFZSA-N 468.557 3.908 0 40 JHAB COc1ccc2nc(NS(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)nc2c1 9858043 DKLLTBCENNEQNX-UHFFFAOYSA-N 475.574 3.766 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 10278845 VDOVTMJKASWRPA-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c1 10287909 GZBIVDRLOSEIAK-AEFFLSMTSA-N 496.555 3.914 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11653415 FMJXQYAAEWOAJL-KRWDZBQOSA-N 453.358 3.558 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(Cl)cc4)ccc3=O)cc2)C1 11914234 HLJDBCPMLJOHHJ-MRXNPFEDSA-N 486.981 3.559 0 40 JHAB CCn1c(Cn2nnc(-c3ccc(OC)c(OC)c3)n2)nnc1SCc1cccc(Cl)c1 12413695 UKXNLRHDOBBCDC-UHFFFAOYSA-N 471.974 3.963 0 40 JHAB O=C(CN1CCN(C(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)CC1)Nc1ccccc1Cl 12557509 BNPOPMSASCRXOS-UHFFFAOYSA-N 473.961 3.724 0 40 JHAB CCc1ccc([C@@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)N(C)C)cc1 12738873 CTDRICSDOSPDJK-LJQANCHMSA-N 462.520 3.674 0 40 JHAB Cc1ccc2c(C)c(CCC(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c(=O)oc2c1 12742589 UENSIWZXVRAJIP-QHCPKHFHSA-N 452.526 3.671 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 12773012 XMTSOIPLWAWMMU-UHFFFAOYSA-N 482.558 3.690 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)Cc1c(Cl)nc2sccn12 12789688 ZKRQYWZRGNZYSE-OAHLLOKOSA-N 496.058 3.683 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(C)cc1 12850874 VBXJQIQCPNGWTN-UHFFFAOYSA-N 456.486 3.665 0 40 JHAB COc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1F 13102615 CIICKEGUCJMIHU-HXUWFJFHSA-N 473.976 3.684 0 40 JHAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 13109591 PRSQZOMMTOCUHH-VWLOTQADSA-N 470.525 3.828 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506790 GPMIDQAVWWRMRO-DEOSSOPVSA-N 463.509 3.982 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c(OC)c1OC 13567362 BLAJOOHBEKFHDI-CQSZACIVSA-N 471.510 3.701 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 14401080 ZRLTWVLVLJFFFO-UHFFFAOYSA-N 487.519 3.740 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 14595141 DCGISKJKUBYRDA-UHFFFAOYSA-N 498.557 3.876 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1CN1CCCCC1 15360783 AFZJCJFJFWRMTP-UHFFFAOYSA-N 453.402 3.922 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CCc4ccc(O)cc4)CC3)CC2)cc1 15566084 MORBSBYJEMJCKI-UHFFFAOYSA-N 486.634 3.673 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)[C@@H]1Cc2ccccc2O1 15608225 XGCROZOWBMKTFA-DEOSSOPVSA-N 498.532 3.581 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(NC(=O)COc4ccccc4Cl)cc3)cc(=O)n2o1 15772192 VYJQZIQQNQCBBB-UHFFFAOYSA-N 467.865 3.624 0 40 JHAB O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 15882604 WZGTUAXERORRAO-QFIPXVFZSA-N 452.917 3.728 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1 16000437 AGGZEQRZQSLYSV-QHCPKHFHSA-N 491.613 3.537 0 40 JHAB CCOc1ccc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1OCC 16689884 RSDXLVLZEINZKD-UHFFFAOYSA-N 453.587 3.617 0 40 JHAB CC(C)n1cc(C(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839041 MYTYWJIZAVIVSU-UHFFFAOYSA-N 489.620 3.975 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccccc3OC(F)F)c12 19167586 BYSDOMAWFSWFBR-AWEZNQCLSA-N 476.505 3.830 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1nc(-c2cccc(Br)c2)no1 19316811 QXAFUVHQLYKHGT-UHFFFAOYSA-N 483.322 3.959 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1Cl 20015810 MBGLQVWZSYLINV-OAHLLOKOSA-N 485.002 3.644 0 40 JHAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(OC)cc1 20042726 HPLJEUWQYHXWSB-URXFXBBRSA-N 466.559 3.919 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 20456255 RCVMBOKZKWHVSO-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB COc1c2c(cc3c1[C@H](c1nnnn1[C@@H](C)C14CC5CC(CC(C5)C1)C4)N(C)CC3)OCO2 20758526 JEPDGFUKFTVEOZ-APOBUZJCSA-N 451.571 3.765 0 40 JHAB biogenic CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2I)cc1 22535019 GCQLPKJRIGQWSH-UHFFFAOYSA-N 453.305 3.767 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(Cc2noc(-c3ccc(OC)cc3)n2)CC1 22931186 ZYNMDYVZBXVVBA-JOCHJYFZSA-N 470.957 3.821 0 40 JHAB O=C(O)c1ccc(F)cc1NS(=O)(=O)c1cc(Br)ccc1Br 23866168 BEQXEERMKOSSDQ-UHFFFAOYSA-N 453.083 3.850 0 40 JHAB COc1ccccc1CN(C)C(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 30848611 FKSQQAWROCYMSE-UHFFFAOYSA-N 485.581 3.920 0 40 JHAB CCOC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@@H](/C=C/c2ccccc2)CC4=O)CC1 30903467 HWHGTXSZWRRPGM-GFOMBABLSA-N 472.545 3.556 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c(C)c1 32639969 OOPMMZWIKHMVGO-UXHICEINSA-N 478.039 3.666 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1 32678619 MSKOHZXOGIQJNJ-UHFFFAOYSA-N 496.585 3.850 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 35900488 TUZCWSSTLFAZAL-MQQADFIWSA-N 490.556 3.969 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccccc4OCCC(N)=O)c(=O)c23)cc1 40139141 MWRSZZUNBIHNCK-UHFFFAOYSA-N 476.558 3.716 0 40 JHAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4cc(Cl)ccc4OC)nnc3c2=O)cc1 46047830 OTWSTMGGLYPPOF-UHFFFAOYSA-N 485.953 3.672 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1 48312120 DWHCWETZEAQVED-INIZCTEOSA-N 452.330 3.986 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(CCCOC)c(=O)c32)cc1 48989148 DLPSBYADAPQZTI-UHFFFAOYSA-N 488.544 3.717 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N(C)c3cccc(C)c3)c2=O)c1 57428022 MWOUHXOYAZIDRZ-UHFFFAOYSA-N 463.559 3.643 0 40 JHAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)N(C)c2cccc(Cl)c2)c1=O 57493628 VRWBVMROMTZDKF-UHFFFAOYSA-N 457.914 3.978 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)cc3F)Oc3cc(C)ccc32)cc1 64986424 LCSJLEZZUGGARQ-QFIPXVFZSA-N 474.485 3.877 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)c3sc(=O)n(C)c32)cc1 66089691 FIBRNJDLKNUIRQ-INIZCTEOSA-N 456.520 3.682 0 40 JHAB COc1ccccc1N1CCN(c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)CC1 67288063 QXTZQYIOGUQCAZ-UHFFFAOYSA-N 466.969 3.696 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)c(Br)c1 67673731 KCDQFBWSTTVXOJ-UHFFFAOYSA-N 470.348 3.924 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=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 100664117 SAFRFCRTMLGLLB-FFJKDALMSA-N 455.510 3.901 0 40 JHAB COc1ccc(C2=Nc3ccccc3N(CC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)C2)cc1 102530466 RIDLNKDEWBXPSK-UHFFFAOYSA-N 487.556 3.929 0 40 JHAB biogenic O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1OS(=O)(=O)c1ccc(Br)cc1 104188614 NLNTWFHYHIANSQ-MBZVMHRFSA-N 476.348 3.752 0 40 JHAB CC[C@H](NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(OC)c(C)c1 222649217 WPCJNQQXSHQASL-UWJYYQICSA-N 466.987 3.842 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 222676728 IZTONULLKABNPI-INIZCTEOSA-N 481.014 3.776 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1 222974803 DYCAEQPKONOUFM-DEOSSOPVSA-N 464.587 3.927 0 40 JHAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223201388 OGLSHLCUPDYMOW-DNQXCXABSA-N 492.601 3.735 0 40 JHAB CC(C)(C)c1ccc(-c2noc(CNC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)cc1 223454804 JAHWLRVAJGPPIF-UHFFFAOYSA-N 491.013 3.766 0 40 JHAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 223482925 IKTJRUITZSOTGY-UHFFFAOYSA-N 489.391 3.840 0 40 JHAB COc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 223586141 OCFXHHPKABFTJA-UHFFFAOYSA-N 486.565 3.706 0 40 JHAB CC(C)c1ccccc1OCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224416801 APGQPZQJZLNAAE-UHFFFAOYSA-N 460.596 3.559 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1cc(C(F)(F)F)ccc1Cl 224525002 INJPBVWMYHVLDF-UHFFFAOYSA-N 458.955 3.917 0 40 JHAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(Br)c3)s2)cc1 224617062 GHXATCYQXZIXHG-UHFFFAOYSA-N 456.343 3.786 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224783214 FIIPODBJJIUNJC-QFIPXVFZSA-N 464.031 3.797 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4ccc(C)cc43)s2)c1 224905360 FELYGLKCGXGPJM-QGZVFWFLSA-N 472.592 3.988 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O 225472993 PPDVQOPAUWLLSB-LBPRGKRZSA-N 466.972 3.660 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1)Nc1ccccc1 225513562 SXKLUPQRCUOZJP-JWQCQUIFSA-N 468.586 3.938 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl 225535974 RHDRKRJCOYCSGM-AWEZNQCLSA-N 468.934 3.695 0 40 JHAB Cc1ncnc(C)c1C(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)[C@@H](C)C2)CC1 252495208 ONOHCPCNQRWZLD-AWEZNQCLSA-N 496.965 3.976 0 40 JHAB COCCN1CC[C@@H](CNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)C1 257216645 CVMRTXWHVSMORJ-QFIPXVFZSA-N 454.586 3.917 0 40 JHAB CC1(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)CCN(C(=O)c2ccccc2)CC1 257228243 FTARJVHURHMIIY-FQEVSTJZSA-N 460.578 3.523 0 40 JHAB COc1ccccc1[C@H]1CN(C(=O)C2(Cc3ccccc3F)CCOCC2)CCN1C(C)=O 257270500 MUMIVPLWTIXEJI-HSZRJFAPSA-N 454.542 3.606 0 40 JHAB Cc1cc(C(=O)N2CCN(C)[C@H](c3ccc(OC(C)C)cc3)C2)nc(C2(C)CCN(C)CC2)n1 257323546 WKUODTUMKKKOFI-DEOSSOPVSA-N 465.642 3.684 0 40 JHAB CN(C)CCN(CCO)C(=O)CCc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 257338929 YZLRFFFNCLETOX-RUZDIDTESA-N 462.993 3.731 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3sncc3c2)C1 260734044 FTMQPLKAWRJQCS-ZDUSSCGKSA-N 465.984 3.998 0 40 JHAB COc1ccc(OC)c(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c1 260951393 XXLFARWPYYXJHE-SJORKVTESA-N 460.596 3.615 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408596291 UBGHIBPLQWETML-QGZVFWFLSA-N 499.555 3.510 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(C)(=O)=O 408617974 IGUUHXVWBGIFAT-UHFFFAOYSA-N 472.950 3.984 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408641475 LSYBRGAOJLVKRF-YSGRDPCXSA-N 496.947 3.987 0 40 JHAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2C)c1 408660598 BCTHYPAUFVULPC-UHFFFAOYSA-N 461.312 3.861 0 40 JHAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408661675 GRIRTGXDTVEACH-UHFFFAOYSA-N 453.278 3.681 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1F 408694015 HEFLAVSUPVVSIU-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 408925342 PKKCTGAVNVSFCC-UHFFFAOYSA-N 471.529 3.509 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(I)c1OCC 409124807 CPXSOBKNGAPRIP-GXDHUFHOSA-N 477.320 3.771 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OC(C)=O 409365545 YIKRNQSIIOAHJA-JAIQZWGSSA-N 454.504 3.912 0 40 JHAB Cc1ccc(CNC(=O)C2CCN(C(=O)NCc3ccc(NC(=O)NC(C)C)cc3)CC2)cc1F 504928480 COYCNPQIUGIPLO-UHFFFAOYSA-N 483.588 3.902 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)CCC5CCCC5)C4)nc32)c1 1333918 BUXVYLRYOVRFLU-HXUWFJFHSA-N 462.598 3.856 0 40 JHAB Cc1c(OCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2125114 GLDJVJZHWUUVDR-HXUWFJFHSA-N 469.921 3.825 0 40 JHAB biogenic CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(F)cc1 2174044 LEQBBXGIYWQGNF-VNSJDZJPSA-N 488.540 3.976 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccsc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 2183718 VUAMTEUBUDMDQL-JCAJYURWSA-N 452.601 3.983 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2c(C)cc(C)cc2C)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 2692733 LJFCNIGFXAKNFN-RTWAWAEBSA-N 471.648 3.942 0 40 JHAB Cc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)c(C)c1 2792716 WQBJFTZBVMLSHO-INIZCTEOSA-N 482.639 3.636 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 3303408 KAZWVKRMNSETMF-IBGZPJMESA-N 460.939 3.709 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccc(Br)cc4)[C@H](c4cccnc4)[C@@H]3C2=O)cc1 6144630 FFBHEJYHCCZFAR-HBMCJLEFSA-N 480.318 3.904 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCCCCC2)cc1 6443831 HRKHYFIKZVFRPS-DEOSSOPVSA-N 458.566 3.845 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O)C12CC3CC(CC(C3)C1)C2 8888018 VLXIXSFNUUMPPU-WALYZNLASA-N 488.426 3.937 0 40 JHAB Cc1ccc(CNc2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1 8912376 ZCZXTPDKIKLJHM-UHFFFAOYSA-N 456.998 3.953 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 9090326 SWNOWGINUGZEIQ-UHFFFAOYSA-N 484.496 3.922 0 40 JHAB CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C 9153810 RTEJNSWLTJMGRM-UHFFFAOYSA-N 496.567 3.913 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1C 9155651 KCDJBMIASJKMHC-UHFFFAOYSA-N 457.530 3.793 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9166134 NBIPHNQQBQFGBR-UHFFFAOYSA-N 478.599 3.748 0 40 JHAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 9173651 JGSXGOIMSDHSCC-UHFFFAOYSA-N 459.502 3.803 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 9203393 MHMAWJPIURECSC-UHFFFAOYSA-N 468.531 3.975 0 40 JHAB CC(C)N(C(=O)COC(=O)/C=C/C(=O)OCC(=O)N(c1ccccc1)C(C)C)c1ccccc1 9335279 DUMRMJRYBUNUHQ-FOCLMDBBSA-N 466.534 3.512 0 40 JHAB O=C(/C=C/c1ccccc1)OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O 9354628 CYIFUQGCROBOGW-FMIVXFBMSA-N 456.498 3.529 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@@H](c3ccccc3)C2)cc1 9380876 FMOQTAZGVFYKSD-XMMPIXPASA-N 499.614 3.997 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 9425714 POWVNXBPHXMMSH-PHXSPUQPSA-N 495.398 3.836 0 40 JHAB COc1ccc2c(c1)CCc1cc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)sc1-2 9466244 ZNAJCHCCQRYDAZ-UHFFFAOYSA-N 484.599 3.796 0 40 JHAB O=C(NCc1cccs1)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 9467956 XFLDLDDRZPJRKH-UHFFFAOYSA-N 450.969 3.689 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1 9667948 YOVJBTUWMIWIBZ-UHFFFAOYSA-N 463.987 3.761 0 40 JHAB O=c1[nH]c(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)nc2scc(-c3ccco3)c12 9669686 VZIZEFADBNHKIU-UHFFFAOYSA-N 474.589 3.716 0 40 JHAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9757783 DSGNUIGLKGUDMS-HXUWFJFHSA-N 451.951 3.646 0 40 JHAB CCOc1cc(C(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc(OCC)c1OCC 9883876 GEIDZCXJOBAHGG-UHFFFAOYSA-N 486.565 3.720 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 9947119 ZKTWUNAIJAHBIL-FXAWDEMLSA-N 461.591 3.880 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)c1 9959679 KEJOJXUYMLKISO-CQSZACIVSA-N 495.985 3.513 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2s1 9969550 QBLUDPXTFDJJAX-UHFFFAOYSA-N 470.624 3.596 0 40 JHAB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OC(c1ccccc1)c1ccccc1 10042227 FQSCVJWYYUNUBK-UHFFFAOYSA-N 481.346 3.628 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)o2)cc1C 10084872 IOOYJOOZYUZEIL-UHFFFAOYSA-N 489.544 3.702 0 40 JHAB COc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O 10130182 YJQVPSNCRZSAEN-DHIUTWEWSA-N 491.496 3.786 0 40 JHAB O=C(Nc1nc2c(s1)COc1ccccc1-2)C1CCN(S(=O)(=O)c2cccs2)CC1 10186832 ZLXMVVYEPZTVJA-UHFFFAOYSA-N 461.590 3.803 0 40 JHAB COC(=O)C1=C(CS(=O)(=O)c2ccc(CC(C)C)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 10273622 GBJIRKXMWOVOKX-OAQYLSRUSA-N 476.982 3.793 0 40 JHAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 10544802 ZKVIOAJQJQJIIM-GOSISDBHSA-N 464.547 3.654 0 40 JHAB Cc1oc(-c2ccccc2)nc1COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 10800921 PZTRQUSITUOGBZ-SFHVURJKSA-N 458.511 3.933 0 40 JHAB CNC(=O)[C@@H]1CN(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2O1 10955608 YCQQUTFITBTLFY-QFIPXVFZSA-N 487.537 3.660 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 11243382 XDJYNPFHAJFMHQ-OAHLLOKOSA-N 492.981 3.514 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1 11548069 GCENPTSMPZMHKI-CQSZACIVSA-N 453.470 3.701 0 40 JHAB COc1ccc(C(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 12371211 MBTHHQXINZBKQQ-UHFFFAOYSA-N 473.879 3.750 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12390625 SQNGZRCPTRWEMF-HXUWFJFHSA-N 483.977 3.896 0 40 JHAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C)c3)c2=O)CC1 12414383 UNYZZDIRSJYBFN-UHFFFAOYSA-N 496.633 3.504 0 40 JHAB CC(C)NC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)c3ccc(F)cc3)nc2c1 12414961 NQEPGVRBQUGXQV-LJQANCHMSA-N 483.565 3.828 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487561 URYCPMWQPXJTOD-VWLOTQADSA-N 487.512 3.702 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1 12602538 FCRIWTNKOFRRKW-KKUQBAQOSA-N 497.705 3.639 0 40 JHAB biogenic,in-vitro C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(-c2ccccc2)cc1 12623307 NDSFWXCRJYOBEK-KSFYIVLOSA-N 459.951 3.778 0 40 JHAB O=C(NC1CCCCC1)C(=O)N(c1ccccc1F)[C@@H](C(=O)NCc1ccco1)c1ccco1 12641412 RVYMUBMUHHGGRS-JOCHJYFZSA-N 467.497 3.851 0 40 JHAB CC(C)CCC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12755052 CSTZSZNPQBXHCK-GOSISDBHSA-N 452.617 3.580 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 12770605 RRFJIOGBSKVRGR-UHFFFAOYSA-N 450.366 3.772 0 40 JHAB COc1cc(NC(=O)[C@H](C)Sc2nc(O)c3cnn(-c4ccccc4)c3n2)cc(OC)c1 12807321 SWNSSIHHRDORMJ-ZDUSSCGKSA-N 451.508 3.658 0 40 JHAB CCCCOc1ccc(C(=O)NCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1 12875969 WREGPFATGCSOLQ-XMMPIXPASA-N 453.583 3.557 0 40 JHAB C[C@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)NCc1ccc2c(c1)OCO2 12975924 FXIUJQRBTDRAMF-HNNXBMFYSA-N 457.548 3.984 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1C 12981707 BRYSZJTXRNEFHM-FQEVSTJZSA-N 468.623 3.533 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c(C)c1C 13007329 CGBLIMRJODTDQD-UHFFFAOYSA-N 497.661 3.892 0 40 JHAB Cc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1Cc1ccccc1 13126795 RENNXZVQVVGSKQ-GOSISDBHSA-N 499.662 3.929 0 40 JHAB COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl 13135771 JYNGOOSRWKANQM-UHFFFAOYSA-N 498.948 3.649 0 40 JHAB C[C@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)N1CCc2ccccc21 13164896 RSMNQLJOOJGXIP-KRWDZBQOSA-N 464.543 3.823 0 40 JHAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500882 SMKSHAPFFYGIPR-WPFOTENUSA-N 480.613 3.524 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 13504926 JERQITONRVAYQK-RUZDIDTESA-N 458.541 3.781 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)o1 13506640 JNNSZUSGSNFXSZ-QFIPXVFZSA-N 469.563 3.801 0 40 JHAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N3C[C@H](C)O[C@H](C)C3)ccc2c1=O 13682279 JPRCHSCNMCUYOP-CALCHBBNSA-N 453.491 3.999 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NCc2ccccc2CN2CCOCC2)nc1 14112736 DQTUNGDDGABGFL-UHFFFAOYSA-N 466.607 3.741 0 40 JHAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 14291882 GHBFBBHWJCFZAV-UHFFFAOYSA-N 480.586 3.559 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 16293306 RQUUIUAQRXKVGL-UHFFFAOYSA-N 465.575 3.523 0 40 JHAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 16694716 JDGKADFQVBYBSR-UHFFFAOYSA-N 498.608 3.932 0 40 JHAB O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 21807552 NIAUAJCPQCUHHX-FQEVSTJZSA-N 469.925 3.570 0 40 JHAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1C 22537514 MOQHGWZWRDOHEN-SFHVURJKSA-N 481.014 3.542 0 40 JHAB O=C(Nc1nc(CN2CCOCC2)cs1)c1nn(-c2ccc(F)cc2)c2c1CCCCC2 22701976 TWNRKILWPXQXAU-UHFFFAOYSA-N 455.559 3.821 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(C2SCCCS2)cc1 24172152 ALKMRUPJYWGHRA-IBGZPJMESA-N 459.589 3.613 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606719 LQZVLUAFSFYKRB-IBGZPJMESA-N 483.615 3.718 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1 25063434 FVSSFYQRVHGBQH-UHFFFAOYSA-N 459.568 3.688 0 40 JHAB O=C(CN1C(=O)COc2ccccc21)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 26402651 JEEPORAYXSYECK-UHFFFAOYSA-N 455.558 3.991 0 40 JHAB O=C(CSc1nnc2sc3ccccc3n12)NC(=O)Nc1ccc2c(c1)OCCCO2 28070912 AHAOWRYOOYFXNN-UHFFFAOYSA-N 455.521 3.546 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)[nH]2)cc1 28788064 ZEFNIOIHMURZDZ-CYBMUJFWSA-N 454.581 3.955 0 40 JHAB C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 32913227 CFAJZEHTRRZESK-QFIPXVFZSA-N 456.590 3.761 0 40 JHAB O=C(C1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1)N1CCN(c2ccccc2)CC1 33266507 BPTBUHZVIHZHRV-UHFFFAOYSA-N 466.589 3.962 0 40 JHAB O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 33761784 GGSTUHIKEGIRMV-BZDHPDOMSA-N 486.753 3.534 0 40 JHAB Cc1cccc(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1C 41089864 ZFFHDYPMJOWIMX-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1CCO 67300539 PFMPBZUVZAKHOZ-UHFFFAOYSA-N 494.748 3.947 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318515 APRPUNNPABWWDF-UHFFFAOYSA-N 481.468 3.539 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1)C1CCC1 67896823 RVELIVUSQTUTLF-IFMALSPDSA-N 462.468 3.905 0 40 JHAB biogenic,in-vitro O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 71282749 IPEUEFDCLQUDSW-UHFFFAOYSA-N 458.345 3.727 0 40 JHAB CS(=O)(=O)c1ccsc1C(=O)Nc1ccc(Br)c(I)c1 89493006 DAXGVQBTDIJLLV-UHFFFAOYSA-N 486.150 3.771 0 40 JHAB O=C(NCc1cc(F)cc(F)c1)c1ccc2ccc(N3CCN(Cc4cccnc4)CC3)n2c1 96038401 VWVVQTFXSBEOAB-UHFFFAOYSA-N 461.516 3.865 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccccc3Sc3ncccc31)CC2 96232289 SNYLIIXVWPLBRJ-UHFFFAOYSA-N 461.543 3.795 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c3)CC2=O)c1 100398989 DLUITBVSGBNKDB-OSOIDXKESA-N 458.514 3.655 0 40 JHAB CCc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 139736555 ULBVEKMKVMISNT-UHFFFAOYSA-N 477.630 3.789 0 40 JHAB COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(C)cc4)CC3=O)cc2)c1 164441422 PVQZZDJSMRHDAX-OAQYLSRUSA-N 487.556 3.690 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccccc1 223555125 LPWVNFBJNZIIBS-SFHVURJKSA-N 483.565 3.717 0 40 JHAB O=C(NCCOc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224385000 ZUKVHRGITHFBCP-FQEVSTJZSA-N 465.015 3.510 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224680844 KFLFPNAJBBWTHB-HHHXNRCGSA-N 497.705 3.963 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)cc1 224696587 GGUNSFRROYFCJG-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O 225174008 MYNPZEVFPJPQEX-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1nnc(-c2ccccc2)s1 225252036 IKHYKZIDHMYIJG-UHFFFAOYSA-N 486.619 3.960 0 40 JHAB CC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@H]2c2ccnc(N(C)C)c2)CC1 257224062 FAEAYKITSJDDIN-QHCPKHFHSA-N 452.574 3.822 0 40 JHAB CC[C@@H](C)CN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 257225519 FGNZMCAEEZSCPC-CJAUYULYSA-N 467.050 3.826 0 40 JHAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCCN3CCOCC3)CCOCC2)cc1 257231711 GHXIHVDVQXYXQW-UHFFFAOYSA-N 470.585 3.679 0 40 JHAB CC(C)n1nccc1NC(=O)CN1CCCC[C@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 257291823 QITRMHLQKXCWCX-QHCPKHFHSA-N 469.605 3.877 0 40 JHAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 408598066 ZGUFPMMAVITHHX-VWLOTQADSA-N 498.048 3.574 0 40 JHAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)CCC1=O)c1ccc(OC(=O)c2ccccc2)cc1 408646336 ITCMZDOBMNDWAP-UHFFFAOYSA-N 490.899 3.948 0 40 JHAB O=C(CCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)NCc1ccccc1 408661838 DBWKSMSGDSWBIN-UHFFFAOYSA-N 453.720 3.681 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408664852 KWHRNZZACRJCCX-UHFFFAOYSA-N 466.412 3.783 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc(F)c(F)c1 408682276 WEJNRJVMKBVNSD-UHFFFAOYSA-N 466.934 3.573 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408850816 RPRMZGQMBBOTNV-LJJBLSSYSA-N 480.561 3.725 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 408924398 IAWFJXGXXNOLJS-UHFFFAOYSA-N 485.556 3.817 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1OCc1cccc(C(=O)O)c1 409097250 NHCHSLLXXNPQGP-YBFXNURJSA-N 485.514 3.960 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2CC)c1 409154180 GACNCCSQSYZLMG-UHFFFAOYSA-N 495.605 3.834 0 40 JHAB CN(C)[C@@H](CNC(=O)C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)c1ccco1 524731509 AHFQGMIEERXPAE-PXNSSMCTSA-N 490.512 3.761 0 40 JHAB biogenic CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1[C@H]1CCC[C@@H](Oc2cccc(C)c2)[C@@H]1O 585288931 LIMZGQWVSWUILS-QHGKGOKPSA-N 458.643 3.566 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccccc3OC)CCO2)C1=O 643556239 IAUDQBBKGXCOBG-MHZLTWQESA-N 466.578 3.560 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)c(=O)n1C 643563832 ZFXHNSQECBZOHQ-OAQYLSRUSA-N 479.621 3.568 0 40 JHAB CN(C)c1cccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)c1 643571958 UNNBEQGYLRCZDK-UHFFFAOYSA-N 479.621 3.984 0 40 JHAB Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)NCc1cc(S(N)(=O)=O)ccc1F 1668863771 GRPRGLQZYPKUGW-UHFFFAOYSA-N 459.547 3.586 0 40 JHAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCc1ccncc1 983492 SWHAYAVUYGHLNF-UHFFFAOYSA-N 450.347 3.900 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc(OC)n1 1088079 VSTJNRGCYRTWPM-UHFFFAOYSA-N 463.903 3.592 0 40 JHAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 1149917 YPNYIGDATUMYDQ-YVLHZVERSA-N 460.895 3.567 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)cc1 1455001 JYIAHSUDXIOBOR-JKALPCAWSA-N 454.573 3.502 0 40 JHAB O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 1832390 HDIPWEWAVZNEOT-UHFFFAOYSA-N 474.955 3.538 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1 2651189 DVXQAMBCPWKTDZ-UHFFFAOYSA-N 453.882 3.979 0 40 JHAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ccc12 2712300 ZPVJDGLNBVTWMF-CQSZACIVSA-N 473.323 3.733 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3c4ccccc4C[C@H]3C)c2)cc1 3318789 OVEUEJKZGGALNH-GOSISDBHSA-N 494.569 3.655 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCCN(C)C)cc2c1 6196725 STQMAKUGVLQHNU-UHFFFAOYSA-N 458.653 3.817 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1 8670979 RQCVWCVJZOFVAF-UHFFFAOYSA-N 453.568 3.541 0 40 JHAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCCC[C@H]4C)nnc23)cc1 8725834 ATHFMOMJZOYJKM-MRXNPFEDSA-N 463.563 3.535 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2-c2ccccc2)cc1 8728324 KXRPFNPGVFMUNW-GOSISDBHSA-N 451.596 3.669 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1 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3.689 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 10110419 CSIGKSQQPYVLOE-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB O=C(Nc1nc(-c2ccccn2)cs1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186904 RLDCXMYZWVONNU-UHFFFAOYSA-N 469.013 3.959 0 40 JHAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)NCCc3c[nH]c4ccccc34)nc2s1 10381730 DLMQPPHYWJJMSL-UHFFFAOYSA-N 484.647 3.989 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(Br)s3)cs2)CC1 10573926 XKKBXRYTGBTOMJ-UHFFFAOYSA-N 464.432 3.634 0 40 JHAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695418 JXYZFKWRCDWKKR-UHFFFAOYSA-N 489.879 3.650 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996877 ZECJYAYQIHSWIO-INIZCTEOSA-N 475.954 3.833 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCn2nc(C)c(I)c2C)cc1 12411041 XUDRWVRQWQPRQN-UHFFFAOYSA-N 455.296 3.700 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 12484482 OVJUMKKXJONRTI-UHFFFAOYSA-N 489.575 3.645 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)CC1 12532892 WUJALSPAZIYKKW-UHFFFAOYSA-N 469.636 3.715 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12713547 IIMKICUYURKRGG-HSZRJFAPSA-N 463.513 3.848 0 40 JHAB O=C(NCc1ccccc1OC(F)(F)F)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12767396 ZLYBNVIXHDFHOE-NTCAYCPXSA-N 468.497 3.914 0 40 JHAB O=C([C@@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12)N1CCc2ccccc2C1 12771979 LTKCQBYZQLKPFL-SIKLNZKXSA-N 457.393 3.925 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN(C)Cc2ccc(C(F)(F)F)cc2)c1 12792499 TWJLTUALGUFADD-UHFFFAOYSA-N 487.544 3.815 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc2c(C)nn(CC(C)C)c2s1 12891574 BENADWLNPZYGIZ-QGZVFWFLSA-N 477.656 3.507 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1OC 12896541 BLZCOHBIQAYRBG-KDURUIRLSA-N 474.623 3.685 0 40 JHAB CCc1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc([C@@H](C)CC)cc3)CC2)cc1 13038022 HPLDVJNAAWJYAO-LEWJYISDSA-N 471.667 3.946 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1C 13145878 CVYVFJFJSNTZSX-GDLZYMKVSA-N 497.551 3.964 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13150827 RYWLTPKOZGSZES-JOCHJYFZSA-N 453.470 3.575 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1cccnc1 13506326 MCOINAFJUIPLEP-DEOSSOPVSA-N 492.601 3.715 0 40 JHAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 13894306 HOIVPCYVCBLSTO-UHFFFAOYSA-N 478.603 3.908 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)CC1 13944768 QYHXSJFQISFHKJ-IBGZPJMESA-N 480.996 3.570 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956297 UCIXRYWWZKTWAQ-UHFFFAOYSA-N 473.628 3.802 0 40 JHAB CC(=O)Nc1ccc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(F)c1 14015527 IABSKNQMYXATIJ-UHFFFAOYSA-N 460.889 3.716 0 40 JHAB O=C(CSc1ncccc1C(=O)OCc1ccc(Cl)nc1)Nc1ccc2c(c1)OCO2 14241246 YFYUOPCRYUROLF-UHFFFAOYSA-N 457.895 3.947 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(Br)c2)c2ccco2)cc1 15781166 XDFYADOULTYOCW-IBGZPJMESA-N 464.337 3.996 0 40 JHAB O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1 15987574 XLIGKUVFFXPJAU-UHFFFAOYSA-N 489.388 3.951 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3ccccc3n2)sc2c1CCCCC2 16048067 ULJRCOYNLSTGLN-ZDUSSCGKSA-N 472.592 3.716 0 40 JHAB COc1cc(C(=O)NCCc2csc3nc(-c4ccc(C)cc4)nn23)cc(OC)c1OC 17051917 DLFWVVZOQNAQSN-UHFFFAOYSA-N 452.536 3.765 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccccc2OC)cc1 19898570 LCVCSQYKLAWSEI-JOCHJYFZSA-N 487.512 3.868 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 20061914 HMOFTVHUIYHISQ-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB O=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccccc2F)CC1 20739472 YHGMMHMLJYABAJ-UHFFFAOYSA-N 483.975 3.767 0 40 JHAB O=C([C@H]1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 22309581 MPHWHDOVNRNKJJ-GOSISDBHSA-N 451.514 3.716 0 40 JHAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1cccc2ccccc12 22789001 IKNUENBPSWOUTL-LJQANCHMSA-N 464.997 3.927 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)CC2)c(C)c1 22865075 QRXJARIVAKQIBG-UHFFFAOYSA-N 483.634 3.887 0 40 JHAB CC(C)c1ccc(CN2CCN([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 22919025 BRYXYQKMJONHQS-JOCHJYFZSA-N 450.627 3.791 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)N2CCOCC2)cc1 23555143 NZVOQBPABBDFJD-HHHXNRCGSA-N 498.583 3.506 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2csc(-c3ccsc3)n2)CC1 23968385 GCWQCYMMSFKUBZ-UHFFFAOYSA-N 477.633 3.539 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 28469539 WALLOSGYUXECTG-HUUCEWRRSA-N 452.960 3.707 0 40 JHAB CCCCN1CCN(C(=O)COc2ccc(-c3nc(-c4ccc(OC)cc4)no3)cc2)CC1 32579148 ZJTJDRWRLIQCKY-UHFFFAOYSA-N 450.539 3.735 0 40 JHAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccccc1C(N)=O 33607944 WJPILBNBSIZBSV-VOTSOKGWSA-N 454.118 3.971 0 40 JHAB CCCCC(=O)O[C@@]1(C(=O)CO)[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 43757653 SNHRLVCMMWUAJD-OSKJWBSOSA-N 476.585 3.637 0 40 JHAB O=C1CCCc2cc(S(=O)(=O)NC[C@H](c3c(F)cccc3Cl)N3CCCC3)ccc2N1 48288632 RQDUGXXQZPODDF-HXUWFJFHSA-N 465.978 3.869 0 40 JHAB CN(Cc1ccccc1OC(F)(F)F)CN1C(=O)N[C@@]2(CCCN(Cc3ccccc3)C2)C1=O 48313306 JPQNSKYXVCVIKD-HSZRJFAPSA-N 476.499 3.561 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3)n(Cc3ccc4c(c3)OCO4)c(=O)c21 64817341 HENHVRKCKKEQLX-UHFFFAOYSA-N 491.573 3.738 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc1Cl 67217881 RCADDVNLXUKNFV-UHFFFAOYSA-N 485.949 3.832 0 40 JHAB COc1ccc(-c2cc3c(N4CCN(c5ccc(C(C)=O)cc5)CC4)nccn3n2)cc1OC 67285369 XGAMSJSNAXPMPC-UHFFFAOYSA-N 457.534 3.943 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cccc(SC)c3)C3=C2C(=O)OC3)cc1 67288948 BPFFOBJTYFSLGP-HXUWFJFHSA-N 455.561 3.646 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223133692 SSJUWXUCBCSJLN-QFIPXVFZSA-N 487.666 3.875 0 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CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224823618 LLMUAIMEBZNSOH-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)s2)cc1 225218086 NIYZVXNKNLJRCC-UHFFFAOYSA-N 486.619 3.703 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 225476559 UDBSLIRWXUGMRP-UHFFFAOYSA-N 472.748 3.982 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225567095 SXBYNVQOCJWFMR-SIKLNZKXSA-N 491.629 3.622 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(c2ccc4c(c2)CCC4)C(=O)[C@H]13 245230355 PWAVRZVBAYVJOI-IBIWMPTQSA-N 499.611 3.692 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 252515836 NYGLKNUWDMPYNP-WAOWUJCRSA-N 481.412 3.611 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2 257244868 INDQJZNTXPWRQE-DQEYMECFSA-N 474.605 3.671 0 40 JHAB COCCOCC(=O)N1C[C@H](c2ccccc2)[C@@]2(C1)CN(CC(C)C)C(=O)N2c1ccccc1 257316296 VEZDJYNRTBVNDI-SHQCIBLASA-N 465.594 3.612 0 40 JHAB Cc1ccsc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257342001 ZMRJDFPFMYRORW-QHCPKHFHSA-N 465.015 3.609 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1NC(=O)c1ccccc1 408626256 VLKIXYDXDPEXDD-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB CCCC[C@@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1OC)N1C(=O)c2ccccc2C1=O 408660486 LTDAQWHBXATMGK-SFHVURJKSA-N 458.898 3.685 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408669657 RTCWHRKPTUBUKJ-ATZDWAIDSA-N 464.905 3.754 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408670445 SKDKZLNYQUFUPL-GEQRKYNNSA-N 488.540 3.579 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408672405 WKAGXCKFKBHMKD-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3C)N(CC(=O)OC)C2=S)cc1 409059592 SIEAIQODVAUUPY-UNOMPAQXSA-N 454.548 3.722 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1OC 409201610 WSPHBJJBFOEQNB-UHFFFAOYSA-N 484.574 3.551 0 40 JHAB COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414083 NHKNTQJVFVLFPJ-QFIPXVFZSA-N 490.556 3.782 0 40 JHAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(CC(C)C)no2)Cc2ccccc21 643554245 DMUAETXMZOSLPN-UHFFFAOYSA-N 470.614 3.609 0 40 JHAB CC(C)(C)c1ccccc1OCC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643554636 HACIPXOWLLXWAS-GDLZYMKVSA-N 494.632 3.882 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cc(Cl)ccc2OC)cc1OC 656404 MQCFJZDYSXKTAR-UHFFFAOYSA-N 497.013 3.820 0 40 JHAB Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 659185 CLXASRWVHILXCX-KXBFYZLASA-N 476.459 3.586 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 785501 KVOPWMXNHCNXRJ-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)cc2c1 880184 RTYFPTVJONQFJG-OAQYLSRUSA-N 455.555 3.732 0 40 JHAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(CC(=O)Nc3ccccc3)c2cc1OC 2691401 XGIVRNKNUHSBAL-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB O=C1N(Cc2cc(=O)n3ccccc3n2)c2ccccc2S(=O)(=O)N1c1ccc(Cl)cc1 2705783 IISXCSUTPHJKLX-UHFFFAOYSA-N 466.906 3.683 0 40 JHAB CCOc1c(I)cc(Br)cc1C(OC(C)=O)OC(C)=O 2799962 YXZPJUXXIPVPPP-UHFFFAOYSA-N 457.058 3.577 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c1 3219294 WGTTUEDMJJZITG-UHFFFAOYSA-N 461.470 3.574 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3244906 IMVFDFVXNXOQLN-IBGZPJMESA-N 490.581 3.568 0 40 JHAB CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C1 3273375 WVWHMIASTIBSNS-INIZCTEOSA-N 495.601 3.829 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc(-c2cccs2)n[nH]1 3378379 XGQRTQHLXINLAO-UHFFFAOYSA-N 455.487 3.741 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 6245103 RDCQHIANFYYLGY-QHCPKHFHSA-N 487.564 3.634 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 8680664 RSSDXTODDVPBRN-HSZRJFAPSA-N 480.590 3.685 0 40 JHAB COC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 8928329 QMGDVORHMOFBCL-MRXNPFEDSA-N 483.011 3.859 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3SC)C2=O)cc1 8930393 GLYZIKBACWDDHM-UHFFFAOYSA-N 491.569 3.860 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2 8965629 TZLJLOKLIBJGRT-HSZRJFAPSA-N 473.572 3.873 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1 8995275 MGJFQNFFJPPVHC-UHFFFAOYSA-N 478.524 3.606 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)CCNC(C)=O)cc1 9120285 BNQDJFMRKPXMPU-VWLOTQADSA-N 473.529 3.596 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NC[C@@H]3COc4ccccc4O3)nnc2-c2ccncc2)cc1C 9207946 DKBUFTBFYJCIJW-OAQYLSRUSA-N 487.585 3.994 0 40 JHAB COc1ccc(NC(=O)[C@@H](Sc2nnnn2C[C@H]2CCCO2)c2ccccc2)cc1Cl 9216700 TZOOWQVWLOZPFT-APWZRJJASA-N 459.959 3.986 0 40 JHAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)cc1OC 9382226 HMFKTDISXHICCJ-LJQANCHMSA-N 469.519 3.660 0 40 JHAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 9412147 BLHUMYNETZKBQA-UHFFFAOYSA-N 455.580 3.751 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)o2)c1 9412629 ONORADIKLJDOMO-UHFFFAOYSA-N 470.551 3.951 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc1S(=O)(=O)NCCc1ccccn1 9470864 BFCIMTYNPNJEGQ-KRWDZBQOSA-N 479.558 3.848 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(NC(C)=O)cc1 9514928 ZDKMQRFEAXOVLB-GOSISDBHSA-N 489.541 3.703 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(F)cc3)nn12 9569028 OCFYMUVRHLTTJN-UHFFFAOYSA-N 457.918 3.856 0 40 JHAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9666527 KNRVSNOSRRQJNV-UHFFFAOYSA-N 493.611 3.936 0 40 JHAB Cc1sc2nc(COC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)nc(N)c2c1C 9745530 IDEUJUKGVYQWEW-UHFFFAOYSA-N 474.608 3.812 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O 9762423 NGIJPBBLHNCSQN-JOCHJYFZSA-N 483.568 3.870 0 40 JHAB CCCCn1c(SCC(=O)N(C)Cc2ccc(C)cc2)nc2cc(S(N)(=O)=O)ccc21 9969019 YIWKJMQKFMRTOQ-UHFFFAOYSA-N 460.625 3.543 0 40 JHAB CCc1ccc(NC(=O)CSC(Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974058 QADNWDZFYUEJGG-UHFFFAOYSA-N 466.563 3.603 0 40 JHAB Cc1cc(C)c(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 9974241 UWSQMPQNCXRECB-UHFFFAOYSA-N 484.553 3.797 0 40 JHAB COc1cc(CCC2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(N)=O)CC2)cc(OC)c1 10031642 ACAKBYUBGJHRSV-RUZDIDTESA-N 478.593 3.636 0 40 JHAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3c(Cl)cccc3s2)CC1 10187104 OYSCBYLZISHAAE-HNNXBMFYSA-N 497.067 3.513 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 10383300 MWVMZGXWUZZMKQ-UHFFFAOYSA-N 480.011 3.655 0 40 JHAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 10450046 CVDAEHCEGFLNEC-UHFFFAOYSA-N 470.422 3.791 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)c3ccccn3)CC2)cc1 10814055 BPPOXUMBNHXEBO-UHFFFAOYSA-N 465.575 3.724 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c2C(N)=O)C1 12140073 STRAYBVOOPMCFO-GJZGRUSLSA-N 475.636 3.787 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1S(=O)(=O)c1ccccc1 12415852 PYFMJWJAHSNKAT-UHFFFAOYSA-N 464.465 3.955 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](Cc3ccccc3)N(C)C)cc2)cc1 12734405 AVXSZVFZDDCMJR-HSZRJFAPSA-N 451.592 3.699 0 40 JHAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1 12772370 BLYUCLIRENSRBX-LBPRGKRZSA-N 451.474 3.803 0 40 JHAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12792812 CZFBONSGKPFBQR-UHFFFAOYSA-N 493.507 3.826 0 40 JHAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc(-c2ccccc2)n1CCOC 12921715 LATAEWYUOFDKRA-UHFFFAOYSA-N 490.607 3.881 0 40 JHAB O=C(CN1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)CC1)N1CCCCC1 12991120 PUURTRSSSFIISQ-UHFFFAOYSA-N 458.562 3.779 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12993274 YNUAMLRGQZWENV-UHFFFAOYSA-N 465.506 3.569 0 40 JHAB CCOC(=O)C1=C(CSc2nc3scc(-c4cccs4)c3c(=O)n2CC)NC(=O)N[C@H]1C 13070929 YPKQKFLHFYMNPR-NSHDSACASA-N 490.632 3.817 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13118064 GFBVNOLBMVFAAT-INIZCTEOSA-N 458.609 3.712 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Br)cc1 13571114 PJHKOHOWTTUEIM-UHFFFAOYSA-N 456.318 3.666 0 40 JHAB COc1cc2c(cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cc(C(=O)O)ccc1OC)OCO2 13575896 CSHHMAISYDRNBQ-ODLFYWEKSA-N 490.468 3.540 0 40 JHAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(C(C)(C)C)cc4)sc3nc2=O)cc1 13811548 LTKJYDHVPMFWFN-JWGURIENSA-N 461.587 3.736 0 40 JHAB O=C1C[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1CCc1c[nH]c2ccc(Cl)cc12 13944719 ZBHTULRPVFJVNQ-GOSISDBHSA-N 468.960 3.700 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CC(=O)N4C)n2C[C@H]2CCCO2)cc1 14141925 YTOIBBGYABQQAM-HXUWFJFHSA-N 478.574 3.627 0 40 JHAB O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)C1CCN(C(=O)c2cccc3ccccc23)CC1 14247698 KVOOTXLSPROANH-RUZDIDTESA-N 471.601 3.709 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(OCC(F)(F)F)nc2)c1 14342866 FBHNAQSAIOHFAF-UHFFFAOYSA-N 497.451 3.790 0 40 JHAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(C(N)=O)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1 14830554 RJXMFLZFHXWAET-ZCYQVOJMSA-N 473.529 3.926 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(OC)cc3)s2)cc1 15882689 WLDHNJPERZFFTL-UHFFFAOYSA-N 473.536 3.708 0 40 JHAB Cc1oc2cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 16029499 AJPHCNPBBKICTI-DEOSSOPVSA-N 481.501 3.534 0 40 JHAB biogenic COc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)cc1 18003723 DBDFTDZYANOZFD-UHFFFAOYSA-N 481.574 3.824 0 40 JHAB CC(C)CCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 20889369 SQFBECGXXRDMNX-UHFFFAOYSA-N 451.386 3.976 0 40 JHAB COc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCC3(CC2)OCCO3)c1 22852453 LBJKXJRGVJDMGV-GOSISDBHSA-N 468.535 3.693 0 40 JHAB CC(C)CCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23080091 WQECGVOKFGZCRD-UHFFFAOYSA-N 484.597 3.868 0 40 JHAB CCOc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 23471908 QUROXCOLVQOWHX-UHFFFAOYSA-N 467.379 3.988 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1 23796268 XFOGJLCLBFYSLG-INIZCTEOSA-N 478.014 3.988 0 40 JHAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 24529102 UDQUTBBVRFUUAY-UHFFFAOYSA-N 466.904 3.673 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(-n4ccnc4)nc3)ccc2OC)cc1 24558853 ACCHBCBALSIBED-UHFFFAOYSA-N 493.545 3.728 0 40 JHAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)CC2)c1C 24608335 QMNMTMKOQDRMHG-UHFFFAOYSA-N 490.069 3.847 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)c1 25254486 HPZAVBVUDPBHMJ-LJQANCHMSA-N 469.607 3.789 0 40 JHAB CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccco2)c(C(=O)Nc2ccccc2)n1 27583332 UZFDZIFFORWSCW-UHFFFAOYSA-N 466.519 3.915 0 40 JHAB O=S(=O)(c1ccc(OCCNc2ccccc2N2CCCCCC2)cc1)N1CCOCC1 29934592 HSQIYUHNSREDHC-UHFFFAOYSA-N 459.612 3.579 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(C4CCCCC4)C3=O)[C@H](c3ccco3)C2)cc1 32911116 CQSCHARQXBQHLU-HFZDXXHNSA-N 478.549 3.857 0 40 JHAB Cc1ccc(-c2csc3ncnc(SCC(=O)N4CCN(CC(=O)N5CCCC5)CC4)c23)cc1 35355131 MWTQMBVWQONLOO-UHFFFAOYSA-N 495.674 3.525 0 40 JHAB COc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1 35426804 ULQAPWUXPCHFSX-UHFFFAOYSA-N 451.504 3.914 0 40 JHAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(F)cc21 36353436 OYOHTNUZOXNBJQ-NRFANRHFSA-N 494.445 3.617 0 40 JHAB CCN(CC)[C@@H](CNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)c1ccsc1 57885646 GIBCQABHCFZPFG-IBGZPJMESA-N 450.008 3.542 0 40 JHAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)NCc1ccc2c(c1)OCO2 67216218 GXPCJHNDSGNVIJ-UHFFFAOYSA-N 469.519 3.724 0 40 JHAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cc(Cl)ccc4C)CC3)=C2C(=O)OC)cc1 67689661 YDSDKCUHUJBPBV-DEOSSOPVSA-N 483.012 3.814 0 40 JHAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102757056 WQZLLYQIRHNZTI-KJJMTIBFSA-N 455.518 3.889 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OC(C)=O 107843577 VZQLNGXQGDRZEH-DJKKODMXSA-N 476.457 3.964 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)N1CCOCC1 214286413 RGSPSTPNZKYTGO-DEDYPNTBSA-N 472.950 3.814 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 222592621 GEADJFCRHPNZIF-QGZVFWFLSA-N 476.595 3.768 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222930880 WCZUBQFPIBMSQX-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223060286 ISPMEJZPEXRKLO-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223183305 UIWNQEKLFNUBHF-INIZCTEOSA-N 479.549 3.774 0 40 JHAB COc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1C(C)C 223382784 SXZRLUXZTIYNRD-INIZCTEOSA-N 474.579 3.829 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223737527 HSBVXTDBZBMTGO-FCHUYYIVSA-N 465.531 3.966 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 223756490 DZUSAAINWQNERN-UHFFFAOYSA-N 469.401 3.534 0 40 JHAB C[C@H](C(=O)NCCOc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779484 ZORICDRETDMSDG-LJQANCHMSA-N 454.548 3.829 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224632621 FRZMDCWXKWWXNL-VWLOTQADSA-N 489.616 3.972 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(Br)c(C)c1)S(C)(=O)=O 224787992 QTOBMBHCNVZAPM-UHFFFAOYSA-N 499.427 3.508 0 40 JHAB C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224824205 CJVJAFPPNQSVSZ-GOSISDBHSA-N 464.031 3.797 0 40 JHAB C[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225060099 YEZJZUCRCARCOB-SNVBAGLBSA-N 474.391 3.700 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4cccc(Cl)c4)C3)ccc21 225120317 CRFNZHDNHZQFMV-MRXNPFEDSA-N 494.038 3.917 0 40 JHAB Cc1ccc(S(=O)(=O)CCc2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCCC3)o2)cc1 256055811 VDGQHUPMRQASGZ-UHFFFAOYSA-N 478.567 3.572 0 40 JHAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccccc2F)CC1)N1CCOCC1 257200458 ADLFHLHDOBRJAH-UHFFFAOYSA-N 458.505 3.515 0 40 JHAB CCc1noc(C)c1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257302359 SCPHVJRHJCRLOM-AVRDEDQJSA-N 457.546 3.997 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 408619627 HWIOGFYEDWFPEU-QGZVFWFLSA-N 465.015 3.887 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408667114 QCINYXWIVWMFST-DUXKGJEZSA-N 476.529 3.723 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1Cl 408672478 ZHYSUHLDUTUMQD-WWLNLUSPSA-N 466.921 3.979 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 408706342 FAPMOHGQDAZGHU-UHFFFAOYSA-N 473.576 3.526 0 40 JHAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1 408941403 WMPCNCSCCQDGMK-UHFFFAOYSA-N 473.392 3.956 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 409159542 QZLVKVRBSRUQHD-WQRHYEAKSA-N 474.922 3.957 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C 409344498 HAZUBSNFGNQOKG-UHFFFAOYSA-N 492.374 3.686 0 40 JHAB CCOCCCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409388220 KZARPOJLGCDYRU-UHFFFAOYSA-N 459.395 3.727 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2 409409153 NKGFMKCHEMERSC-UHFFFAOYSA-N 491.418 3.538 0 40 JHAB Cc1cccc(OC[C@@]2(O)CN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)CC[C@@H]2O)c1 585281943 UXWWGILOWUYBLY-XCZPVHLTSA-N 479.621 3.771 0 40 JHAB COc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)n1 643571995 XVGAATBMCPQMNO-LJQANCHMSA-N 451.567 3.623 0 40 JHAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 675715 SOBYGEHWXWPNHV-UHFFFAOYSA-N 481.599 3.638 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 883372 WNPUFFCMWRXXDZ-UHFFFAOYSA-N 466.515 3.607 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c1C 1099459 DIXJSUMMJACWNZ-UHFFFAOYSA-N 457.596 3.771 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 1345794 XBLYESFFHUZVPF-UHFFFAOYSA-N 479.602 3.716 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)cc1 3266877 VUPIRIPFXYQYAX-GOSISDBHSA-N 494.569 3.655 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc(OC)ccc3OC)c2)cc1 3337874 DZMSJZUJOLYIKK-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccccc4)c3C)C2=O)cc1OC 3486943 RCXXEYAATWDOAH-NDEPHWFRSA-N 489.572 3.906 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1 6599885 YWZLIMXHOBEADB-UHFFFAOYSA-N 463.519 3.889 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 8430687 QWDGGTYQYRUZEK-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1ccc(CN(C)C)cc1 8826186 DJEHJXVTWXTRLA-UHFFFAOYSA-N 469.563 3.819 0 40 JHAB COc1ccccc1N(Cc1cc(=O)n2ccsc2n1)S(=O)(=O)c1ccc(Cl)cc1 8901057 QXYZYWWMJUJSAN-UHFFFAOYSA-N 461.952 3.814 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8920457 YNDUXGLGZHHQDE-LJQANCHMSA-N 464.971 3.533 0 40 JHAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C 9128237 KOIBYYXCRBGMRL-UHFFFAOYSA-N 458.518 3.699 0 40 JHAB COc1ccc([C@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)Nc3ccccc3S2)cc1OC 9353135 FESSVTIZAREFRI-LJQANCHMSA-N 453.520 3.657 0 40 JHAB C[C@H](C(=O)N1CCc2ccccc2C1)N1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9396766 BWMMOISDOVODNE-OAQYLSRUSA-N 467.569 3.736 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)c(OC)c1 9409698 SMFFUWKQTPBCBL-KCWPFWIISA-N 488.496 3.802 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)Nc1ccc(Br)cc1 9416367 JHEIUBZVWWWKGQ-UHFFFAOYSA-N 458.703 3.637 0 40 JHAB COc1ccc(NC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)cc1S(=O)(=O)N1CCCCC1 9453278 HVKGUPNPVJAVEQ-QFIPXVFZSA-N 479.643 3.529 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)cc2C1=O 9453439 NNLUQLXENZDWHW-UHFFFAOYSA-N 474.517 3.681 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3N3CCOCC3)CC2=O)cc1Cl 9464047 AVXJTEOFOWDVAL-AWEZNQCLSA-N 494.375 3.839 0 40 JHAB O=C([C@H](SC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1)c1ccccc1)N1CCOCC1 9515554 DEDANCFDFVRCIV-LAGVDGIJSA-N 459.575 3.743 0 40 JHAB CCOC(=O)NCCc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3C[C@@H](C)S4)c2)cc1 9526086 JNCDDTKISYYERY-OAHLLOKOSA-N 487.607 3.529 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c(C)c1 9578688 MFVPPCBDZHBYCT-UHFFFAOYSA-N 492.580 3.892 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC(=O)Nc1ccc(C)cc1 9582628 VVSKJNDBQXULBN-UHFFFAOYSA-N 451.548 3.778 0 40 JHAB CCOc1ccc([C@H](CNC(=O)c2cnc3n(c2=O)CCS3)c2c[nH]c3ccccc23)cc1OC 9585549 RTTXZEZBWJKWHT-SFHVURJKSA-N 490.585 3.800 0 40 JHAB O=C1CCCN1Cc1nnc(SCCOc2ccc(Br)cc2)n1-c1ccccn1 9595312 CKWFLGZQNHIFKH-UHFFFAOYSA-N 474.384 3.718 0 40 JHAB COc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)cc1S(=O)(=O)Nc1ccccc1Cl 9613066 QUFZBGZIBMEJEG-UHFFFAOYSA-N 487.965 3.826 0 40 JHAB CCn1c(CCC(=O)Nc2ncc(Cc3ccccc3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9715214 GCGREUXFPYTLQN-UHFFFAOYSA-N 497.646 3.925 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 9836829 HORRJTXGKZCGST-UHFFFAOYSA-N 497.573 3.524 0 40 JHAB O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9869822 CRCKBTNWQHFPJT-MUPHDSPYSA-N 472.632 3.716 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NC[C@H]1CCCO1)c1sccc12 9909495 KSMXLUNYBRUUNM-GFCCVEGCSA-N 494.396 3.525 0 40 JHAB COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(C)cc2)cc1OC 9969998 UGWTZNCGKBOMQC-JOCHJYFZSA-N 461.514 3.779 0 40 JHAB biogenic COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCCc2nnc3ccccn23)cc1OC 10079848 KBFIVPSBFAOSEL-UHFFFAOYSA-N 468.517 3.572 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1Cl 10370279 XBXZSQTWLSWFCM-HNNXBMFYSA-N 457.017 3.553 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)ccc1F 11467903 KGAXTKQHGHTCBZ-UHFFFAOYSA-N 477.341 3.959 0 40 JHAB Cc1ccc(NC(=O)CNc2cc(Cl)ccc2N2CCCC2)cc1S(=O)(=O)N(C)C 11620804 NMYMCJYPRYFMAK-UHFFFAOYSA-N 450.992 3.550 0 40 JHAB COc1ccc(NC(=O)c2c(F)c(F)c3c(c2F)N(Cc2cccnc2)CCS3(=O)=O)cc1 12325097 GRPNCQMRZIKAFA-UHFFFAOYSA-N 477.464 3.554 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 12591252 GCZJRFFVWCLCSS-UHFFFAOYSA-N 478.332 3.520 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1 12702115 CFKNIXPYLDXONP-JOCHJYFZSA-N 491.617 3.888 0 40 JHAB O=C(Nc1cccc(I)c1)c1ccccc1S(=O)(=O)N1CCCCC1 12755498 UGAUTYIURCJHSX-UHFFFAOYSA-N 470.332 3.718 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3noc(-c4ccsc4)n3)c2)C1 12795448 KKDUMBAAVWMBKO-GASCZTMLSA-N 461.565 3.822 0 40 JHAB CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 12796725 ZSLFGOPGHFHFLR-JOCHJYFZSA-N 478.526 3.517 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(SC(F)(F)F)cc1 12800806 HVSHXXWSCNIGBK-UHFFFAOYSA-N 476.498 3.580 0 40 JHAB COc1cc2c(c3oc(=O)c(CCC(=O)NC[C@@H](O)c4ccccc4)c(C)c13)CCC(C)(C)O2 12895968 JRSZEJFQBGCGRL-HXUWFJFHSA-N 465.546 3.996 0 40 JHAB biogenic Cc1nn(Cc2ccccc2Cl)c(C)c1CNCc1ccc(S(=O)(=O)N2CCOCC2)cc1 13112551 NDASIQOULHLMHV-UHFFFAOYSA-N 489.041 3.512 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1 13508031 IBSNYFHNMILXSH-VWLOTQADSA-N 499.608 3.846 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13508175 DFGPIVCUMFGHAJ-RUZDIDTESA-N 474.561 3.936 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccccc1 13671216 OYGOUZHMOSLQRA-UHFFFAOYSA-N 473.639 3.581 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681861 ZLQMHLPEIKKJKU-QHCPKHFHSA-N 452.532 3.740 0 40 JHAB COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4nnc(CC(C)(C)C)s4)CC3=O)c2c1 13944694 YQUKAWSEICAOFQ-HNNXBMFYSA-N 455.584 3.646 0 40 JHAB Cc1ccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc2c1C 17122320 YLYLEWCBVOPOEH-KRWDZBQOSA-N 459.593 3.965 0 40 JHAB Cn1cc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17149108 IHSPQHAOTCUDKF-UHFFFAOYSA-N 477.568 3.787 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18192400 WUNNJFWYEKBKLU-IMSXRSKXSA-N 478.476 3.903 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 18210260 FSNGQUKXWUDMST-VBKZILBWSA-N 488.422 3.931 0 40 JHAB aggregator COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1OC 19860171 NGTRWBXMVVJMFO-MRXNPFEDSA-N 452.960 3.538 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930378 XFLJYKIKWMAFLN-ZDUSSCGKSA-N 489.819 3.999 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1OC 20021617 DXYAIYFEOOCORV-UHFFFAOYSA-N 484.574 3.817 0 40 JHAB O=C(CCCc1cn(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCCC1 20759983 SGHORJXQNMSUIW-JTHBVZDNSA-N 458.606 3.825 0 40 JHAB biogenic O=C(COc1ccc2ccc(=O)oc2c1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 21524130 IUIDMQZLFKKACV-UHFFFAOYSA-N 467.481 3.637 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 22427775 RXCTVNDBHRLDEP-SFHVURJKSA-N 454.548 3.777 0 40 JHAB Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)c4cc(C)n(C[C@@H]5CCCO5)c4C)cnc32)c1 22879251 IWXFBHAWHNKIEE-NRFANRHFSA-N 459.550 3.679 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)C1=O 24025047 SYTDCHZRRPHWQA-QFIPXVFZSA-N 467.576 3.626 0 40 JHAB CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 24259191 OLSDMMCQFAOCRU-UHFFFAOYSA-N 451.567 3.604 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NCC(C)(C)N3CCOCC3)nnc2-c2ccccc2)cc1 24759650 MHBBTTQTYLTXEZ-UHFFFAOYSA-N 495.649 3.652 0 40 JHAB O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1cc(Br)ccc1F 24830580 INPUHBDJWBJJGI-UHFFFAOYSA-N 455.349 3.693 0 40 JHAB Cc1c(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCC3)c(=O)n(-c2ccccc2)n1C 27299176 UWLLBJUVOTZVCJ-UHFFFAOYSA-N 450.360 3.938 0 40 JHAB COc1cc(N2C[C@H](C(=O)Nc3ccccc3N3CCCCC3)CC2=O)cc(OC)c1OC 32062782 YWEWNSBEWXVIFX-QGZVFWFLSA-N 453.539 3.694 0 40 JHAB Cc1sc2nc([C@H](C)Sc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)[nH]c(=O)c2c1C 32668003 VSAXWNMIRXBVKK-LBPRGKRZSA-N 450.549 3.877 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(C)nc3onc(C)c23)CC1 32889727 KXHJLPPYMBEGEM-FQEVSTJZSA-N 456.930 3.555 0 40 JHAB CCOc1ccc([C@@H](CNS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c2c[nH]c3ccccc23)cc1OC 32895717 NZBYIOOGXYQEIO-LVCYWYKZSA-N 487.622 3.651 0 40 JHAB CCc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(CC)no4)c(=O)c32)c1 33281146 DRVUHYJIFJRQBN-UHFFFAOYSA-N 470.533 3.854 0 40 JHAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(CSc4nc5ccccc5[nH]4)cc3)CC2)no1 35292629 VGDMLLQGSDLCJJ-UHFFFAOYSA-N 490.589 3.548 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@@H](C)[C@@H]4[C@]34C=C[C@H]2O4)cc1 35485221 RWISOSJGNMQOPH-KTCJPUBFSA-N 460.530 3.842 0 40 JHAB biogenic COc1cc(OC)c(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)C[C@H](C)CC5)cc1Cl 38486459 JEIGNEJGLXDEOG-LLVKDONJSA-N 487.969 3.540 0 40 JHAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(N4CCCC4=O)cc3)c2=O)cc1 67260250 NJVJOAMQDBJMDL-UHFFFAOYSA-N 461.543 3.788 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)cc1Cl 68737937 VMMIGEPDQLPFGB-UHFFFAOYSA-N 490.988 3.688 0 40 JHAB Cc1ccc(N2CCN(C(=O)c3cn(-c4ccc(-c5nc(C6CC6)no5)cn4)cn3)CC2)c(C)c1 71768208 HNLAZYSDCXEQHS-UHFFFAOYSA-N 469.549 3.774 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1 108891705 MOLHHJSGTWTZGX-RBUKOAKNSA-N 452.580 3.926 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223136513 HDODQKDIBNMIHY-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223201557 OGLSHLCUPDYMOW-ZEQRLZLVSA-N 492.601 3.735 0 40 JHAB Cc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3C)S(C)(=O)=O)n2)cc1 223311338 JQTHXKLMSOHIKT-UHFFFAOYSA-N 456.568 3.558 0 40 JHAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(OC)cc1)S(C)(=O)=O 223564025 KYARBFDTNSIYCY-JOCHJYFZSA-N 456.564 3.588 0 40 JHAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)s1 223649038 HXOSGRSCRHTQKM-HNNXBMFYSA-N 450.586 3.638 0 40 JHAB Cc1ccc([C@H](NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c(C)c1 223748564 VEKSJOGHJMGKTQ-RUZDIDTESA-N 452.576 3.984 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(Cl)cc1Cl 224924754 UAFPDEJJHAVJQO-UHFFFAOYSA-N 459.395 3.873 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCC1 225132702 NKKPWUBWRIMRKC-UHFFFAOYSA-N 460.606 3.964 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2Cl)s1)c1ccccc1 225369353 FDGUCDPQVDXRQS-UHFFFAOYSA-N 469.013 3.656 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 225390578 DIHGPFIEXOXDQR-VJBMBRPKSA-N 497.646 3.611 0 40 JHAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)ccc1Cl 225497623 IYEDFLWNMGRKKH-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB O=C(NCCOc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225555539 HWEZFYRDJSICDD-OAHLLOKOSA-N 457.379 3.589 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)NCCCN(C)c1ccccc1)S(C)(=O)=O 225808524 RIGCLOBUTWJSEL-UHFFFAOYSA-N 452.020 3.837 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229813 GFNLWRVFGHIACM-YYZJCXNBSA-N 496.563 3.802 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3CC(=O)Nc3ccccc3C(=O)O)O[C@H]21 257231667 GHSUVOWDSWLSEY-JBYGMCGMSA-N 466.534 3.724 0 40 JHAB CCN1C[C@H](c2cc(N3CCCCC3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257236114 HAUUUYZORIOFAD-MRXNPFEDSA-N 466.973 3.961 0 40 JHAB CN(C)CCNC(=O)c1cccc(-c2c[nH]nc2[C@H]2CCCN(CCOCc3ccccc3)C2)c1 257309070 TZKDGFLUESRCAQ-VWLOTQADSA-N 475.637 3.764 0 40 JHAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(-c3cnn(C)c3)n[nH]2)nc(C2CC2)n1 257339083 ZACZXROKQASAQT-NRFANRHFSA-N 481.564 3.714 0 40 JHAB CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 257480109 MAYJEFRPIKEYBL-VGLZHILUSA-N 454.519 3.925 0 40 JHAB endogenous,in-man CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCc1ccc(Cl)cc1)O2 260850993 UPQVSGNSKCDTSK-HXUWFJFHSA-N 450.988 3.523 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408595487 RZQMZACCELXXPF-QGZVFWFLSA-N 491.535 3.874 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408643269 QXSSRBDKMIIHBG-VASINYHSSA-N 460.530 3.881 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)c(C)c4)cc3C2=O)no1 408656030 FELVBNOMMXFPLR-UHFFFAOYSA-N 498.289 3.650 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408659450 JUXRXLHOSRYWPT-YKTUVVHCSA-N 464.905 3.755 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)CC1=O 408672609 VOPAIMQSSWHEPO-SLRMUYRHSA-N 472.541 3.964 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)c(C)c1 408674154 YNBOWINPMYZZSR-STZQEDGTSA-N 460.530 3.942 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O 409232255 PPBQCLZJOGNGRQ-RQZCQDPDSA-N 492.315 3.551 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)Cc2ccccc21 643554018 IPZQIGIQAIRUQM-UHFFFAOYSA-N 463.557 3.557 0 40 JHAB O=C(NCCc1cnc[nH]1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583400 BYQMURCPLUOLQC-UHFFFAOYSA-N 489.620 3.848 0 40 JHAB COc1cccc(CN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 1076322497 DRDQELGPVOHLEZ-QFIPXVFZSA-N 471.600 3.740 0 40 JHAB Cc1cc(Br)c(O)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 1623996379 YCROFTIWKHVVTC-UHFFFAOYSA-N 453.358 3.890 0 40 JHAB O=C1CN2CCN(C(=O)NC3CCCC3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594646 CLLJMBRTHKJYMA-LJQANCHMSA-N 470.520 3.601 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)c3ccccc3Cn3cccn3)C2)cc1 1848355750 CUSWALFFQPOYQA-NRFANRHFSA-N 468.561 3.999 0 40 JHAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c2ccccc12 939844 XUMXZJOYJQDSOW-IAGOWNOFSA-N 454.548 3.899 0 40 JHAB O=C(CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12)Nc1ccc(F)c(Cl)c1 1325773 XEYQSZZNQWFTOK-UHFFFAOYSA-N 486.960 3.830 0 40 JHAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)c1 2690351 GNFDFVIECJTKFR-UHFFFAOYSA-N 488.471 3.790 0 40 JHAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1 2804180 RLRWMKWQVZEWCN-UHFFFAOYSA-N 451.286 3.642 0 40 JHAB O=C(Nn1c(=S)[nH]c2ccccc2c1=O)C1CCN(C(=O)c2cc(F)c(Cl)cc2F)CC1 2970292 YUDXDMCHFVWXSO-UHFFFAOYSA-N 478.908 3.613 0 40 JHAB COC(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1 3232002 YUYOGNUWHMHUND-QGZVFWFLSA-N 464.543 3.543 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 6488278 MEUYLRAPIABKGY-WVWKGNOCSA-N 482.989 3.769 0 40 JHAB COc1ccccc1NC(=O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 8660795 XEDIDQHALWXMSD-YDLBFBONSA-N 459.539 3.879 0 40 JHAB COc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1Cl 8673250 OWGCMNJDLRDJEA-UHFFFAOYSA-N 476.967 3.675 0 40 JHAB C[C@@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8719803 DTBAZIQRPGCQBR-MRXNPFEDSA-N 474.583 3.915 0 40 JHAB COc1cccc([C@@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)c1OC 8789294 FGURMLUCDYRTCJ-PPHZAIPVSA-N 461.562 3.873 0 40 JHAB biogenic COc1ccccc1CNC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C 8876393 BZCACPRAIPBULF-BPYKYCOYSA-N 481.618 3.501 0 40 JHAB biogenic CCOCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918063 WDGSWFPYUZSQID-SANMLTNESA-N 460.534 3.564 0 40 JHAB biogenic C[C@@H](OC(=O)CCn1c(=O)oc2ccccc21)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 8939974 IZCDXGADBCFIKH-SNVBAGLBSA-N 457.792 3.622 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(C3CCCCC3)n2N)sc(C(C)=O)c1C 8985109 WQGNWIBLHJGATP-UHFFFAOYSA-N 465.601 3.520 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O 9117978 SLDVGSYWZWCXNY-MHZLTWQESA-N 492.576 3.634 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 9245048 UTFXLBIPZDJVTQ-UHFFFAOYSA-N 498.630 3.907 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9336662 POOZMRGYTJLKQM-UHFFFAOYSA-N 492.645 3.810 0 40 JHAB O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 9391634 FMMVFZRWZRPDAR-UXHICEINSA-N 469.607 3.565 0 40 JHAB CC(C)c1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1 9411045 OYCVCZRYARZNJW-LEWJYISDSA-N 458.605 3.628 0 40 JHAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccc(-n2ccnc2)cc1 9671839 MOLHHJSGTWTZGX-MOPGFXCFSA-N 452.580 3.926 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 9720573 PSMONPBUSIJBQT-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB CCOc1cccc2cc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)CC)nn4)cc3)c(=O)oc12 9787107 LUNQJFIZPQBUQZ-UHFFFAOYSA-N 479.514 3.695 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)Nc3ccccc3)cc2)C1 9788990 OESPMYIWHJPTFH-QZTJIDSGSA-N 458.584 3.504 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c12 9790549 SLXCULPRRJLLPK-UHFFFAOYSA-N 462.550 3.921 0 40 JHAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9821849 PUXUXZPGXNFEIQ-HXUWFJFHSA-N 490.526 3.747 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1F)Nc1ccc2c(c1)OCCCO2 9910225 BPUHULNLLUOCKD-UHFFFAOYSA-N 470.522 3.817 0 40 JHAB O=C(CN(c1nc2ccccc2s1)S(=O)(=O)c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 10026283 PEDBWHZWCKGKBC-UHFFFAOYSA-N 494.598 3.939 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 11398616 BUFODDDTHAFYSN-UHFFFAOYSA-N 461.449 3.888 0 40 JHAB COc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccccc4)no3)c2N)cc1OC 12415741 BONPALJGKGVSLR-UHFFFAOYSA-N 466.523 3.560 0 40 JHAB C[C@H](N[C@@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12532436 YLAWPHFNAPVCBL-PMACEKPBSA-N 481.622 3.725 0 40 JHAB CCOc1ccc(CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 12801947 DVXFCKXZKJPTGH-JOCHJYFZSA-N 464.349 3.818 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N(CCC(N)=O)c2ccc(F)cc2)nc2ccccc2c1=O 12807763 VFTVTTPDIXGHMF-UHFFFAOYSA-N 490.560 3.834 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(C)c3nc4ccccc4s3)CC2)c1 12899195 UIYZORVEGVNGRP-UHFFFAOYSA-N 457.577 3.563 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 12984938 BGIGTFWZQHMAPJ-KDURUIRLSA-N 471.623 3.626 0 40 JHAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 13042482 RXGGUGFBLLYTRO-UHFFFAOYSA-N 491.525 3.635 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13064090 ZVOYFYAXOHBKMT-GMAHTHKFSA-N 466.586 3.598 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 13112904 WASLGCMFGQWYOW-UHFFFAOYSA-N 477.586 3.988 0 40 JHAB CN(C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)[C@H]1CCCc2ccccc21 13127933 QGPKESGAWZHKQG-QHCPKHFHSA-N 477.634 3.791 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508894 XLIRKXSHYUVFJW-MHZLTWQESA-N 485.588 3.894 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccn4)nc3c2[C@H]1c1ccc(OC)c(OC)c1 13572671 WASKSZLFCZTHKK-FQEVSTJZSA-N 473.489 3.565 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCCN1CCCCCC1)c1cc(Cl)ccc1Cl 13647147 CDLZFGPIKNKLTM-UHFFFAOYSA-N 464.459 3.922 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2ccc(Cl)cc2)cc1OC 13649233 GTSFWCZPTKZNLV-INIZCTEOSA-N 466.987 3.811 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc(OC)c1OC 13944330 VAVZGBZHLRSPJW-INIZCTEOSA-N 482.562 3.954 0 40 JHAB COc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)NC(C)C 14063838 PYHXLCVKLQGIJW-UHFFFAOYSA-N 469.943 3.554 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14105997 FTHJTAHERQBHCE-HKUYNNGSSA-N 479.440 3.987 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1 14730301 VXZGXNJOBYOENJ-DFQSSKMNSA-N 477.005 3.831 0 40 JHAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(C(N)=O)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1 14830556 RJXMFLZFHXWAET-NOZRDPDXSA-N 473.529 3.926 0 40 JHAB CCOc1ccc(-c2nc(Cn3c(=O)n(C[C@@H]4CCCO4)c(=O)c4ccccc43)c(C)o2)cc1 15829319 CXCZCTIAGSMXRO-FQEVSTJZSA-N 461.518 3.753 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1C 16003433 QGVZNKDMVFKUCL-UHFFFAOYSA-N 454.545 3.799 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 19220733 QGFLGICJRBJZPA-QHCPKHFHSA-N 463.630 3.618 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 19568271 WOBBLJLURYHWMA-DEOSSOPVSA-N 472.593 3.555 0 40 JHAB O=C(c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1)N1CCN(Cc2ccccc2)CC1 19805514 XUROSOAZLVGBOT-UHFFFAOYSA-N 482.628 3.603 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 19823726 INXNFHSNMJSRFI-UHFFFAOYSA-N 482.625 3.575 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 20150718 IBZBIEOVNWOVDH-BTKWVRSESA-N 482.602 3.509 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)nc2)CC1 20669262 LWDUPUAVKYYPGA-UHFFFAOYSA-N 460.987 3.568 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(Cl)ccc1F 20736759 UNEYRZGGZHGMNS-PZJWPPBQSA-N 456.905 3.644 0 40 JHAB Cc1nc(NC(=O)c2cccc(I)c2)ccc1I 22573026 NQJNXELYARUTEX-UHFFFAOYSA-N 464.044 3.852 0 40 JHAB Cc1nc(NC(=S)NC(=O)c2ccccc2I)ccc1Br 22712186 KRTHGAZRIWSVNE-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22804455 NPCXORDIEYVTLB-VWLOTQADSA-N 466.626 3.606 0 40 JHAB COc1ccc(CNC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)cc1 23126331 MXRXSBKQHDEUOB-UHFFFAOYSA-N 495.333 3.653 0 40 JHAB Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1 23181078 HGLRDTXLZTWWLJ-PXDATVDWSA-N 476.646 3.741 0 40 JHAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)c12 24354857 NBUDYBNTDPEINR-UHFFFAOYSA-N 461.444 3.763 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3ccc4c(c3)OCC(=O)N4)cc2)c1C(F)(F)F 24646321 DXUMXFNCJKVACK-UHFFFAOYSA-N 474.395 3.651 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc(Cl)c1 25987850 ZUTNJHNHLPETKS-UHFFFAOYSA-N 485.993 3.717 0 40 JHAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccccc1F)[C@H]1CCS(=O)(=O)C1 27994646 SKISQUGBQWEQQJ-HNNXBMFYSA-N 494.338 3.524 0 40 JHAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 30015524 OXYZQPOXTQKHLM-UHFFFAOYSA-N 459.525 3.564 0 40 JHAB CCN(CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 30871364 NBHGPNZAMQAMIE-UHFFFAOYSA-N 461.603 3.848 0 40 JHAB CCN(CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)C(C)C 31379817 MTOBYKSTYMHQML-QHCPKHFHSA-N 451.677 3.693 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(Cc2ccc(OC)c(OC)c2)C1=O 32911111 ZULBZMJUMLMLMF-SANMLTNESA-N 483.565 3.502 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)CC1 33089232 AZJFCIRIRAAGOI-HNNXBMFYSA-N 482.378 3.852 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc(CCNC(=O)c2ccc(OC)cc2)n1CC 33681316 POZHZUAGGJKLGZ-UHFFFAOYSA-N 481.622 3.881 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)c(OC)c1 33859364 FASKOWDRXBZNIG-UHFFFAOYSA-N 482.986 3.986 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(-c2c(O)c(C(=O)N4CCCC4)cn2C)n3C)cc1 36370082 CGQXQOOQEZMBBZ-UHFFFAOYSA-N 473.533 3.781 0 40 JHAB biogenic COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 36403766 CHVKCACURVAQCO-HSZRJFAPSA-N 457.509 3.867 0 40 JHAB CCc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(C(F)(F)F)c4)c3=O)n2)cc1 38486764 RMIBSZSCRZDACJ-UHFFFAOYSA-N 481.438 3.716 0 40 JHAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)COc3ccccc3)cc(=O)n21 41089781 NZUZXUUHIWOYAI-UHFFFAOYSA-N 467.913 3.722 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C)Oc3ccc(C)cc32)cc1 64985865 IRSUOIQDZCYEKT-XMMPIXPASA-N 450.560 3.885 0 40 JHAB COc1cccc(-n2nnc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2-c2ccncc2)c1 67262945 MIOKUHKXIJSPIF-UHFFFAOYSA-N 468.561 3.917 0 40 JHAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1cccc(Cl)c1 67317591 WECRHMBQLXCPRQ-UHFFFAOYSA-N 468.863 3.951 0 40 JHAB CCCCN(CC)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 67337986 LKEXCNLJWPBMLV-UHFFFAOYSA-N 496.077 3.638 0 40 JHAB COc1ccccc1C(=O)N[C@@H](C(=O)N[C@@H](C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(C)C 95938936 ABBVEZQSMKWCLY-WAOWUJCRSA-N 461.603 3.601 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)N1CCCN1[C@H]2c1ccc(Br)cc1 100811738 SRCXNUZLSXTUNZ-BZSNNMDCSA-N 491.183 3.747 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]12 101203103 NAEJDTAZWJTCCX-CMKMFDCUSA-N 479.143 3.656 0 40 JHAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@@H]43)n2)cc1OC 101261193 DBSAAIVQVSYOJV-FCHUYYIVSA-N 490.520 3.761 0 40 JHAB COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 103939222 VPHMTPPTWZZVJI-ZLFOXAAKSA-N 456.564 3.829 0 40 JHAB COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1NC(=O)c1sc2nc(C)ccc2c1N 215692272 KXXKOPUSZRHDTI-UHFFFAOYSA-N 495.517 3.540 0 40 JHAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 222959280 PLSNJXUPBVRUFD-BJKOFHAPSA-N 455.672 3.995 0 40 JHAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223551184 ZGKCYZQACYXFFK-QFIPXVFZSA-N 487.666 3.609 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224025578 XQJMQZPRTWNIHQ-INIZCTEOSA-N 450.988 3.768 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224485685 BCMUHQPPAMTPNF-JTQLQIEISA-N 455.414 3.750 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(C)cc3)S(C)(=O)=O)cc2)c1 224645603 MUDSOJOJBQPUFS-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224730712 AZYRCDKZLLGAQR-BHIFYINESA-N 488.028 3.561 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224987790 CRJQPZVWMPPZNU-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3OC)ccc21 225097054 ZWIXZEYLNPEORD-UHFFFAOYSA-N 489.619 3.764 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SC(C)C)s3)CC2)cc1 225560566 WDTNUTZOMYJNMH-UHFFFAOYSA-N 472.683 3.800 0 40 JHAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 225841145 NCXRHMIVPAZJOF-UHFFFAOYSA-N 473.363 3.584 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)c(Cl)c1 226082913 KIPUHQJOQJPYNC-UHFFFAOYSA-N 496.010 3.714 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)c(OC)c1 248231955 ATOYITPMNRJLAL-GSPCLOLRSA-N 460.530 3.834 0 40 JHAB Cc1nc(-c2cccc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(C)(=O)=O)C4)c2)cs1 257238022 HJGGWCFMIKRERB-UHFFFAOYSA-N 490.695 3.973 0 40 JHAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 257254442 KDCDNPYIIYJXGQ-SANMLTNESA-N 467.541 3.671 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)Oc2ccccc21 260458020 MRQOHPBDBFCFLN-BJKOFHAPSA-N 450.560 3.818 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260887845 KMQIOTRNFRLELH-LJQANCHMSA-N 494.057 3.604 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc(Br)c2)C1=O)N1CCCC1 408550374 GQRJNSBLIYZSCE-SFQUDFHCSA-N 460.353 3.899 0 40 JHAB COc1cc(OC)cc(-c2nc(S/C(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)C(=O)O)n[nH]2)c1 408633083 LJMYOTHDIZMOMX-LPGQDOADSA-N 479.518 3.588 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)Cc2ccccc2)cc1 408637050 WQPAECPRHPCREK-UHFFFAOYSA-N 484.574 3.932 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408642913 PSGJIWTXPSUICM-FPQKQMESSA-N 484.552 3.822 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCCCCN1C(=O)c2ccccc2C1=O 408666808 SPDVHEBMKIQUBJ-UHFFFAOYSA-N 458.898 3.687 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@H]21 408670701 XSRXACUGHMYTIY-VYOKXSSZSA-N 464.905 3.837 0 40 JHAB O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1 408671925 UMBKCTBVWCUFSL-QKPHTXKDSA-N 455.308 3.838 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 409261162 ASHXLEWKHLDKLJ-UHFFFAOYSA-N 471.501 3.640 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2nccs2)n1C 409341746 FJVCZHCHICZFHC-HNNXBMFYSA-N 465.004 3.783 0 40 JHAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)NCc2ccc(CO)cc2)CC1 585271236 LVSWICXLTPOBHD-UHFFFAOYSA-N 467.393 3.662 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCCn1ccnc1 585272325 SIUXJVJJHBDPFA-UHFFFAOYSA-N 469.557 3.906 0 40 JHAB Cc1cc(C)n(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4c(C)ccc(C)c4C)C3)c2)n1 585288145 XOHSYLFRSURSKT-YTMVLYRLSA-N 493.648 3.881 0 40 JHAB CC(=O)N[C@H](C)c1ccc(S(=O)(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)s1 590029123 NGCNXIVFMINTHX-CYBMUJFWSA-N 477.587 3.870 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCCN3CCCC3)cc2OCCCCCN1 643573557 YINPGSROZKDBOS-UHFFFAOYSA-N 492.664 3.583 0 40 JHAB O=C(CCn1nnc2ccccc21)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1 643582118 REIZVHYYOXZUSX-UHFFFAOYSA-N 474.536 3.989 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2cccc(C)c2C)C(C)C)c1 2623162 MRYOZCJIDDAJNV-QFIPXVFZSA-N 459.612 3.727 0 40 JHAB COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)NCCCO)cc1 2677894 FBXDIMLUVLKALP-RCCKNPSSSA-N 454.910 3.878 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1 3378936 COXNGZVSJHGXLK-UHFFFAOYSA-N 452.960 3.829 0 40 JHAB COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(=O)[nH]c2cc1OC 8617200 PTTFOMLOGOQYCE-UHFFFAOYSA-N 478.553 3.508 0 40 JHAB aggregator O=Cc1cc(I)c(OCc2ccccn2)c(I)c1 8702279 KBVREUQGQXSXNW-UHFFFAOYSA-N 465.028 3.682 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)CC1 8810274 PSLACUFJSMTYMW-UHFFFAOYSA-N 468.934 3.695 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1N/C=C1/C(=O)Nc2ccc(Cl)cc21 8826260 VEBPABCQZXSUIH-XDJHFCHBSA-N 491.013 3.612 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c1 8850206 QIWLMZNCFJFVKF-UHFFFAOYSA-N 498.586 3.785 0 40 JHAB CCCCOC(=O)CN1C(=O)[C@@](O)(c2c[nH]c3ccccc23)c2cc(Br)ccc21 8927799 ZCXYABHCTRLRDP-QFIPXVFZSA-N 457.324 3.856 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9155852 FDEAXYWTLKUVQB-RBUKOAKNSA-N 476.620 3.674 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-c2ccccc2)cc1 9414639 BFJPGBSTCZGQMM-UHFFFAOYSA-N 466.559 3.700 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ncnc2sc(-c3ccccc3)cc12 9493504 QDXPUZLQIKAUJA-UHFFFAOYSA-N 498.586 3.635 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccco3)C2=O)c1 9594096 LJSJYYQBQGIWLA-AMGIVPHBSA-N 486.528 3.742 0 40 JHAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9633852 AWLDRXAKPZSROD-HSZRJFAPSA-N 495.532 3.568 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(N4CCOCC4)n3-c3ccccc3C)n2)cc1 9777502 JOJJWIASHUWALQ-UHFFFAOYSA-N 489.609 3.524 0 40 JHAB COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1 9973645 FPZAAPQIEQNJTN-DHIUTWEWSA-N 491.496 3.786 0 40 JHAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccccc1I 10035158 IWKZWCCWRKTOFO-UHFFFAOYSA-N 491.148 3.946 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCc1cn2ccccc2n1 11534647 FBYARPONIZLARQ-UHFFFAOYSA-N 468.513 3.502 0 40 JHAB CCCSc1nnc(-c2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1-c1ccccc1 12427228 NROZAWCPXJIILI-UHFFFAOYSA-N 458.609 3.766 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NCc1ccco1)c1ccc(C)cc1 12483622 ISXRKMJSVRYKLE-HSZRJFAPSA-N 451.523 3.597 0 40 JHAB CC(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)Nc1ccccc1 12555842 YBHRRECJWZGVAZ-QHCPKHFHSA-N 495.601 3.760 0 40 JHAB COc1ccc([C@@H]2CCCCCN2CC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 12751041 XNOMHQOLECYNMB-SANMLTNESA-N 451.611 3.761 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nn3c(=O)cc(C)nc3s1)CC2 12807007 SILGIRWIWBRNKA-NRFANRHFSA-N 454.577 3.686 0 40 JHAB COc1ccccc1N(C(=O)[C@H]1CSC(=O)C1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 13086247 XYXCSCWCBXAEAG-WZONZLPQSA-N 467.591 3.893 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nc4nc(C)cc(C)n4n3)n2)cc1OC 13112592 PANUKJGRATYJJN-UHFFFAOYSA-N 456.553 3.613 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 13114566 JVJUOXCFORCDLS-UHFFFAOYSA-N 469.611 3.850 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N1CCN(c2ccccn2)CC1 13127951 HNBJPBGRCBZFFR-HXUWFJFHSA-N 499.040 3.613 0 40 JHAB COc1cc(Cl)c(C)cc1NCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13134979 KCSORRQEMMUSEC-UHFFFAOYSA-N 451.976 3.882 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13150847 DICGDMIAILACPI-QHCPKHFHSA-N 480.565 3.845 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 13494240 XTCAKYIOECJQFH-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508363 FBFNIODTGSJALM-QHCPKHFHSA-N 481.940 3.523 0 40 JHAB COc1ccc(NC(=O)Cn2cnc3c(oc4nc(C(C)C)c5c(c43)CCC5)c2=O)c(OC)c1 13683226 SOXOSBXDFBPPDA-UHFFFAOYSA-N 462.506 3.806 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CCNS(=O)(=O)c3cccc(C)c3)cc2)cc1 14108390 KQYDDKYYZPXMIB-UHFFFAOYSA-N 467.547 3.563 0 40 JHAB O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)C1(S(=O)(=O)c2ccccc2)CCCC1 14365790 UEHXTJCDEXVOSD-UHFFFAOYSA-N 492.553 3.868 0 40 JHAB Cc1ccc(CN2C(=O)/C(=c3\sc4nc(-c5cccs5)nn4c3=O)c3ccccc32)cc1 16733940 KNGXOAYRGXLCJN-VXPUYCOJSA-N 456.552 3.653 0 40 JHAB O=C1CCN1[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@@H]2C1 16949537 BHUDWTOLODQWKJ-MVOZIGHISA-N 459.590 3.648 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(C2SCCS2)cc1 17360387 JYZFRCLGRARTAH-UHFFFAOYSA-N 450.607 3.908 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccccc3OC(F)F)c12 19167584 BYSDOMAWFSWFBR-CQSZACIVSA-N 476.505 3.830 0 40 JHAB COCCN1CCN(Cc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 19370782 SHXBNEDBVVQXCY-UHFFFAOYSA-N 485.419 3.689 0 40 JHAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCN(C2CCCCC2)CC1 19372485 AYLOKHVPAXGQAA-OAHLLOKOSA-N 491.430 3.994 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1C 20008845 GTEOVCLAHOWFCU-OAQYLSRUSA-N 460.502 3.810 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1Cl 20461715 BZQDDSPOAGXZLR-CQSZACIVSA-N 468.959 3.709 0 40 JHAB C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]12 20466868 IJZDJQWVZWFBGG-YXQGMHLXSA-N 477.649 3.885 0 40 JHAB biogenic,in-vitro CC(C)Cc1nc2oc3c(NCCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 20533525 QOMRTNVITRSSFG-UHFFFAOYSA-N 453.587 3.955 0 40 JHAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(OCc2ccccc2)cc1 20736906 VAEOTALDIOQQKO-NRFANRHFSA-N 473.485 3.648 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 21094323 VGQHQLHLUVXKTJ-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232510 BOXDRHBGTJOCMI-UHFFFAOYSA-N 486.565 3.538 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3sccc3C)c2=O)=N1 22739968 CEGFGUMQMSYAPB-FGGAIWKESA-N 482.627 3.957 0 40 JHAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 22928402 JCPUXZVAUCEJHK-DEOSSOPVSA-N 493.656 3.614 0 40 JHAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@@H]43)n2)cc1 23126566 IFAHPKJYVYFKJP-FGZHOGPDSA-N 472.505 3.506 0 40 JHAB O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(c2ccccc2)CC1 26113546 VMYFBSIKNKEFJF-DEOSSOPVSA-N 498.004 3.645 0 40 JHAB CC[C@@H](Oc1ccccc1F)C(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 28251474 XEYFDBOCTHPCQI-CZUORRHYSA-N 474.348 3.555 0 40 JHAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 28924092 PQFBQUAHINBLLA-XMMPIXPASA-N 462.937 3.929 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@H]1c1ccc(OC)cc1 32721532 IYSWYHKMKVUQRA-XUZZJYLKSA-N 483.634 3.821 0 40 JHAB Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(C)n1[C@H]1CCS(=O)(=O)C1 32797476 WDBZTTNVSQEOFZ-SFHVURJKSA-N 465.955 3.507 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(C)nc3onc(C)c23)CC1 32889729 KXHJLPPYMBEGEM-HXUWFJFHSA-N 456.930 3.555 0 40 JHAB COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2CCO)cc1 33636579 GTRNSEOAMQVLFF-VHXPQNKSSA-N 473.620 3.625 0 40 JHAB CCOc1cc(OCC)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 33915074 YWHMGXHNXNZNDM-DHDCSXOGSA-N 493.310 3.719 0 40 JHAB O=C(Cc1cccc(-c2nn3c(CC(=O)NC4CCCCC4)nnc3s2)c1)NC1CCCCC1 41127026 MXQHUBDXSZYPGB-UHFFFAOYSA-N 480.638 3.836 0 40 JHAB COC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)c1 48366762 YJYBAUYZWHQGAI-UHFFFAOYSA-N 478.324 3.964 0 40 JHAB COc1ccc(OC)c(-n2cc(C(=O)O)c3c2[C@H](c2ccc(OC)c(OC)c2)CC(=O)N3)c1 49543099 WEWGWYJQOAAITR-HNNXBMFYSA-N 452.463 3.684 0 40 JHAB biogenic Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643259 XIGBGZHVZFXACY-UHFFFAOYSA-N 483.551 3.916 0 40 JHAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(c2cccc(Cl)c2)CC1 67262418 BYSFBDPYTZAQPX-UHFFFAOYSA-N 479.943 3.694 0 40 JHAB Cc1ccc(CNC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1 67289235 SRYPEPFYJQVOSQ-UHFFFAOYSA-N 479.334 3.953 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(CCO)c1=O 67316555 SDQDAROSTHOMFQ-UHFFFAOYSA-N 462.333 3.708 0 40 JHAB COc1ccc([C@@H](C)NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1OC 67319633 WNAPNXTVLGJRAM-QGZVFWFLSA-N 493.589 3.554 0 40 JHAB C[C@@]1(c2ccccn2)NC(=O)N(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)C1=O 70016562 MRPSJOPVQXMLKD-DWXRJYCRSA-N 483.484 3.566 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1 71326933 QXOLJQVLDYACTK-UHFFFAOYSA-N 481.508 3.993 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2CCc2ccccc2)N2CCN(Cc3ccccc3)CC2)c1 96299549 BXLXKADKLDMVBK-MUUNZHRXSA-N 498.631 3.840 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 103529492 LKZBLJXQHFYYFM-JBXUNAHCSA-N 465.509 3.849 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 222695186 ZPOIEEFGWAPRBJ-UHFFFAOYSA-N 458.477 3.703 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222894781 MLYGZCMJOWGJIR-LJQANCHMSA-N 491.629 3.704 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223089281 RFABPVCLKYYWJW-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)c(C)c1 223757040 MPWWBCMTKBDKSK-HXUWFJFHSA-N 476.595 3.589 0 40 JHAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225066332 NPSUAGGTZQBMAJ-JOCHJYFZSA-N 487.666 3.527 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 225126346 ANLRKGUUPXJIQO-INIZCTEOSA-N 495.439 3.877 0 40 JHAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 225283298 PUKGGLUBKCFJHI-NRFANRHFSA-N 450.988 3.698 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1Cl 225509047 YMHONCPDSLOUDX-HNNXBMFYSA-N 450.944 3.556 0 40 JHAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 257222595 DTXZQPKAQXRMBN-MHZLTWQESA-N 465.569 3.850 0 40 JHAB O=C(C[C@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257238161 HJVIINTXLFAQKA-AVRDEDQJSA-N 476.495 3.864 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257318642 VOVZROAKPBNUEQ-RXVVDRJESA-N 496.029 3.806 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C 260741725 BETWYVYGOWVVRF-LJQANCHMSA-N 491.629 3.541 0 40 JHAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 408589145 DCPNCLKJSFGLCL-OVCLIPMQSA-N 465.687 3.659 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1 408596942 VFOYBEJYPDEUKJ-IBGZPJMESA-N 495.567 3.763 0 40 JHAB CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1 408616128 WINRKPHMIWBJEE-IBGZPJMESA-N 477.586 3.997 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 408643584 GGJIWVSSONRQLN-QZTJIDSGSA-N 452.894 3.540 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408664921 PXLHZVOEIVTPFA-QDGJQWLKSA-N 464.905 3.755 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccccc1OCC 408738992 QYKSVFJCUABRDL-FNGUVFISSA-N 468.600 3.567 0 40 JHAB CC(C)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1 409412322 JACNJLIASWKRTB-UHFFFAOYSA-N 451.596 3.954 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCN4CCCCC4)cc3)C2)cc1 585274176 XCSLYXQBMFKKLD-MHZLTWQESA-N 454.611 3.502 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3c(C)noc3C)Cc3ccccc31)N2C 643577464 LRZZKGPTTZIUSA-YADHBBJMSA-N 452.599 3.862 0 40 JHAB O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 1352160 VJLGYEDCVLXDGU-UHFFFAOYSA-N 454.962 3.503 0 40 JHAB O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)c1cc2ccccc2o1 3295301 PQRMYAFXLZHLNN-UHFFFAOYSA-N 465.483 3.657 0 40 JHAB COC(=O)c1cc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)cc(C(=O)OC)c1 3331816 TVFJCTHSQFLLII-UHFFFAOYSA-N 463.442 3.848 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)sc2c1CC[C@H](C)C2 3338128 UIXMKYJTLAYCKL-MQNRADLISA-N 483.590 3.764 0 40 JHAB Cc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc(=O)oc2c1 3355382 JDXCOZNJRWITFS-UHFFFAOYSA-N 453.472 3.530 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ccc3cc(Br)ccc3c2)cc1 3376272 AOMLRMQZPCEMFL-UHFFFAOYSA-N 463.353 3.870 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)o1 3406600 QGOUQLSZLXXIPD-UHFFFAOYSA-N 480.468 3.953 0 40 JHAB COc1ccccc1N(CC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3579016 GQIXAPSVEVSLHZ-UHFFFAOYSA-N 471.284 3.876 0 40 JHAB O=C1O[C@@H]2[C@H](c3cc(Br)ccc31)c1sc(=O)n(-c3ccccc3)c1S[C@H]2C(=O)O 4124472 OREZDCBPAATILW-SQWLQELKSA-N 490.356 3.891 0 40 JHAB CCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6149795 FORYSTYLTVPHQX-UHFFFAOYSA-N 467.591 3.985 0 40 JHAB COc1cc2cc(CN(CCCN(C)C)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 6283084 BWIJZSZRSIHQDA-SFHVURJKSA-N 482.650 3.935 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 8400763 MJZHXIZWTIHABN-GHTZIAJQSA-N 487.670 3.904 0 40 JHAB CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1 8623016 VUHAXGMSRIUZJO-BDTNDASRSA-N 471.671 3.949 0 40 JHAB biogenic,in-vitro CC(C)NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 8629106 XWLRHYDJZZFMOV-LGMDPLHJSA-N 459.502 3.818 0 40 JHAB CCCCOc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCSC)C(=O)O)cc1 8740178 RNTQOGGYJIBDES-FGZHOGPDSA-N 472.607 3.529 0 40 JHAB biogenic O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 8816066 BJIVQPONJLKSER-HXUWFJFHSA-N 486.547 3.780 0 40 JHAB CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3s2)ccc1OC 9049001 DHKPZKDGRLNOEO-JICACKBISA-N 457.577 3.590 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1C 9064708 YOJOHJHHYQOGJO-UHFFFAOYSA-N 468.564 3.614 0 40 JHAB C[C@H]1c2cc3c(cc2CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1)OCCCO3 9128919 YEXUUCQCDHYFCY-HNNXBMFYSA-N 453.930 3.640 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N4CCN(c5ccccc5F)CC4)ccc32)cc1 9185407 YZJUZIQGGGZBJN-UHFFFAOYSA-N 479.577 3.848 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O 9261044 DSPLOJHHTGYWOP-ONDHQXCVSA-N 472.494 3.831 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O 9261047 DSPLOJHHTGYWOP-BXUJETTOSA-N 472.494 3.831 0 40 JHAB Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CCC2=O)c1 9284219 KVQSZXSGEDPLJK-UHFFFAOYSA-N 473.533 3.771 0 40 JHAB O=C(OCn1nnc2ccccc2c1=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 9316534 VXRDCPDLHJSIPO-UHFFFAOYSA-N 495.278 3.713 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1 9434292 CZEPVNGTMYAPNB-UHFFFAOYSA-N 466.607 3.977 0 40 JHAB COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)CC1 9442574 WESARNPHWZUEST-UHFFFAOYSA-N 480.590 3.755 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 9499100 KDGKYEZCIYDVSN-UHFFFAOYSA-N 465.616 3.755 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)cc(C)c3)c2)cc1 9664687 JBDSXJWNLXIEQD-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C 9665569 TUVGOLJWZIKINE-UHFFFAOYSA-N 452.554 3.919 0 40 JHAB C[C@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1-c1ccc(F)cc1)N(C)C 9713694 AATHJKFTDAPNQH-HZPDHXFCSA-N 482.585 3.885 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-n1cccc1 9737828 YOLVLGRUSYPHFX-UHFFFAOYSA-N 463.519 3.584 0 40 JHAB COc1ccccc1CNC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1 9751100 RFALQRHEIZLLFZ-KRWDZBQOSA-N 479.558 3.739 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12 9831623 XGRVOLPMZJWUHE-UHFFFAOYSA-N 469.492 3.709 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1S(=O)(=O)N1CCCCC1 9872692 PLALRFKWKPIIJI-UHFFFAOYSA-N 475.640 3.704 0 40 JHAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C1=O 9876936 XHQKSLDBLAYXAY-SANMLTNESA-N 463.484 3.961 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1C 10035053 WOXPMGOOKAMPJE-UHFFFAOYSA-N 487.641 3.809 0 40 JHAB COc1ccc(N(CCCC(=O)NC23CC4CC(CC(C4)C2)C3)S(C)(=O)=O)cc1Cl 10338461 DCTUWYNZBQDOOP-UHFFFAOYSA-N 455.020 3.980 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10691737 WUPVFUIWWSIUDW-UHFFFAOYSA-N 485.433 3.903 0 40 JHAB COc1ccc(-c2nc(SCc3ccc(Br)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758165 PRZUPYLPZVUAFW-UHFFFAOYSA-N 499.390 3.758 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1 12391724 RKDVUCMVZSFHKZ-HXUWFJFHSA-N 457.534 3.521 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccccc2I)CC1 12749417 NSFWZVUJSZTISC-UHFFFAOYSA-N 477.298 3.798 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2C)cc1 12751182 ONFQBFUKRHSIJL-QGZVFWFLSA-N 490.607 3.771 0 40 JHAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)o2)cc1 12876337 AJVUNERWDJCLCI-OAHLLOKOSA-N 489.525 3.977 0 40 JHAB Cc1c(C)c2c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3 12890764 KSVIRFPCRPCERS-IBGZPJMESA-N 479.529 3.704 0 40 JHAB biogenic C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ncc(Cc3ccccc3Br)s1)CS2 12918480 FSCRPXRZEXASRI-KDOFPFPSSA-N 452.399 3.889 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2c(c1)OCCO2 12973537 BZOKPQRERARHAB-OAHLLOKOSA-N 498.523 3.755 0 40 JHAB COc1ccc(-c2nc(CNC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1 13235632 RHISXZUIEWZBTB-HXUWFJFHSA-N 450.520 3.795 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 13507257 KKRYYCVRPFEHFU-VWLOTQADSA-N 474.561 3.855 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681687 HEZPVUBDOJGMKE-HSZRJFAPSA-N 452.532 3.821 0 40 JHAB COc1cc(C)c(CN2CCN(C(=O)CSc3ccc4c(c3)OCCCO4)CC2)cc1OC 14164148 JVUPUZLSLPPCRW-UHFFFAOYSA-N 472.607 3.610 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 15019827 MHZBRXGJUKNTMC-UHFFFAOYSA-N 494.042 3.957 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(Cc2ccco2)Cc2ccco2)sc(C(=O)OC)c1C 15448598 IRDQUBKSYQSXPB-UHFFFAOYSA-N 460.508 3.847 0 40 JHAB Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccccc3n2)cc1 16048075 LZYDKZBCBLCHGM-SFHVURJKSA-N 461.572 3.929 0 40 JHAB CNc1snc(C)c1C(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 16553594 XEQCLBOKXSHFTG-UHFFFAOYSA-N 493.589 3.738 0 40 JHAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c12 19822741 LQCZSQUHTKNJFK-UHFFFAOYSA-N 450.608 3.758 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 20557884 QZLMEEWCOUVENT-HSZRJFAPSA-N 486.975 3.781 0 40 JHAB O=C(COC(=O)c1csc(NCc2ccccc2)n1)NC(=O)NC12CC3CC(CC(C3)C1)C2 21375495 XVSQOMSUZAMMLQ-UHFFFAOYSA-N 468.579 3.707 0 40 JHAB CCCCc1noc(CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 22931259 ZDKIGNXLDJVJGN-UHFFFAOYSA-N 459.900 3.841 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCc4sccc4[C@H]3C)ccc2Cl)C[C@@H](C)O1 30548791 MRKYHZQVEWQKGE-RBSFLKMASA-N 469.028 3.959 0 40 JHAB Cc1nc2c(C(=O)Nc3ccc4c(c3)OCO4)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616486 LQYGONNKLUXWKO-OAHLLOKOSA-N 496.570 3.809 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H]1CCCN(c2ccc(Cl)nn2)C1 32913024 LDSIGYBFJSTHMX-KRWDZBQOSA-N 478.018 3.550 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)Oc1ccccc1 33392369 UORCUDDGFXJZNS-LJQANCHMSA-N 451.596 3.879 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1NC(=O)c1ccccc1F 33717505 AQHMYYCMOZOEQT-UHFFFAOYSA-N 457.483 3.846 0 40 JHAB CCN(CC)C(=O)CN1CCN(C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)CC1 35349154 UXCAYFPLKIGOGJ-UHFFFAOYSA-N 490.604 3.545 0 40 JHAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OC(C)C)=C(C)N=2 39381486 OBXQDOLOHRXMAV-DLBLZJNESA-N 492.597 3.594 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(OCCn3ccnc3)c2)ccc1C 40134878 QFAMRDVPYVWZFQ-UHFFFAOYSA-N 456.568 3.553 0 40 JHAB O=c1n(CCCNc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)nc2n1CCCC2 40135288 XBUWVWNPBCMFRO-UHFFFAOYSA-N 461.595 3.829 0 40 JHAB CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccc(Cl)cc1 40395937 BDHSNQBYZVPHLE-UHFFFAOYSA-N 474.908 3.715 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)cc1 40399902 XYAAJFAXZQEERL-HNNXBMFYSA-N 474.304 3.893 0 40 JHAB O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 44848953 CWEMNIJTOBDRGE-UHFFFAOYSA-N 459.370 3.991 0 40 JHAB COc1ccc(CN(C)C(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1OC 44899926 DMNNBIRNYYYVCI-UHFFFAOYSA-N 454.548 3.805 0 40 JHAB CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F 45498588 CJXWCEYBQNLEOH-UHFFFAOYSA-N 477.468 3.749 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589843 ILHTUEKKTROLQD-HSZRJFAPSA-N 478.597 3.611 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3cccc(OC)c3)c(=O)c21 64817435 YUSPAFUFOKRDOL-UHFFFAOYSA-N 495.580 3.526 0 40 JHAB O=C1C[C@@H](Sc2nc3ccccc3c3nc(-c4cccnc4)nn23)C(=O)N1c1ccccc1 101994858 NWIOKNHULRJDAA-LJQANCHMSA-N 452.499 3.764 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OCC 205870159 IXWBOHAKKFERKN-LFIBNONCSA-N 483.384 3.905 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223011511 ZAMVHRLYFZGRHL-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433936 QJDOAXBGRWFGQD-XMMPIXPASA-N 452.938 3.597 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1 223767959 CCIYYBAHMDADFT-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224088594 AEXRCUZXXKJBON-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224682107 KBDRLVLDBQWWFF-LJQANCHMSA-N 494.057 3.666 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c1C 224797657 CKWWZWIZBLUVKK-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB COc1cc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c(OC)cc1Cl 224970979 NTBAGDWNGKPDCP-UHFFFAOYSA-N 482.002 3.752 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)s2)cc1 225014628 FMQKHPRYPLCVFW-UHFFFAOYSA-N 456.471 3.596 0 40 JHAB CN(c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)S(=O)(=O)c1ccccc1 225031335 MAWADTQZGMZIKX-UHFFFAOYSA-N 453.545 3.677 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 225183243 PEAWGCCDQNMNMK-CQSZACIVSA-N 454.495 3.715 0 40 JHAB CC(C)[C@@H](C)NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 225196826 MCSLULPQTRMUIS-OAHLLOKOSA-N 486.375 3.647 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225774037 FBCDAWGTGVDTKT-SJLPKXTDSA-N 450.988 3.768 0 40 JHAB Clc1ccc(Oc2nccnc2[C@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 257225638 FHDBHXQVBOROJH-SFHVURJKSA-N 466.973 3.929 0 40 JHAB Cc1sc(NC(=O)CN2CCC3(CC2)CN(S(C)(=O)=O)C(C)(C)C3)nc1-c1ccccc1 257341440 ZKIPRQPIXKNJCT-UHFFFAOYSA-N 476.668 3.583 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260819841 XTKSVQRHLBXVTG-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 408548782 VBWJKPOBQPUCPW-INIZCTEOSA-N 470.422 3.805 0 40 JHAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408584575 RMFRZSSUUKKIDQ-IBGZPJMESA-N 453.402 3.501 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408595876 VUFCWFCJSJTHSV-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408660953 ACTKBZIYOJTVBP-UHFFFAOYSA-N 491.338 3.917 0 40 JHAB O=C1N/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccc(Cl)cc1 408964890 SZPDITNFXWZDNU-ZSOIEALJSA-N 454.651 3.743 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OC(C)=O 409163853 YSBWPIPXOVYNAJ-YBFXNURJSA-N 458.467 3.825 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cc(Br)ccc1O 409412481 OMSMWXSEHUQDGM-UHFFFAOYSA-N 454.375 3.929 0 40 JHAB CCCOc1ccc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)cc1 643574712 LHGRSTXUTBFDFS-UHFFFAOYSA-N 454.567 3.784 0 40 JHAB CCOC(=O)c1c(NC(=S)NC(=O)c2nn(C)cc2Br)sc2c1CC[C@@H](C)C2 694735 GOWAZSGIKVJAGK-SECBINFHSA-N 485.429 3.672 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)cc12 894449 HXPCRJZFBWNLCX-CPJSRVTESA-N 470.577 3.853 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c(=O)oc12 902020 XLUCGXXYIZBJBE-UHFFFAOYSA-N 478.526 3.875 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)cc1 1396488 DZXUNUSOPUHULZ-UHFFFAOYSA-N 466.346 3.963 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21 2212698 YWNYZYIBJDIZLN-KYALDGGBSA-N 451.526 3.888 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccccc2)cc1 2443709 DAUYCZMHSRBZIY-UHFFFAOYSA-N 459.531 3.773 0 40 JHAB O=C(c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 2654832 BFFBMEHICBSEBI-UHFFFAOYSA-N 465.305 3.742 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc3c2=O)cc1 2693238 NGEDBLNLMNEQHQ-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB Cn1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c(C(=O)O)n1 2806429 ZTTOVXLLAHXNKK-UHFFFAOYSA-N 470.820 3.814 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)cc1 3370451 GKPBVENUGUHEHI-UHFFFAOYSA-N 468.503 3.965 0 40 JHAB CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCCCC1 4222367 XNWKCNGIYAJJOD-ORRJGVMRSA-N 491.698 3.946 0 40 JHAB biogenic,in-vitro CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cc(C)ccc1C 6632153 YJNIMHJHWABWFG-GOSISDBHSA-N 452.559 3.585 0 40 JHAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC)c3)n2CC)cc1 6843891 ZCFMYMUJMXSBIQ-UHFFFAOYSA-N 454.552 3.957 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1F 8400762 FEPNTFHPCZNYLD-UHFFFAOYSA-N 485.585 3.987 0 40 JHAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 8719968 SBUMZGVDLMEDGE-QGZVFWFLSA-N 498.468 3.890 0 40 JHAB CC(C)(C)c1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8868050 LSAVGHYZOTUUIX-LJQANCHMSA-N 453.560 3.920 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)C2CC2)CC1)C(c1ccccc1)c1ccccc1 9076709 POLVHRLALUTEIV-MHZLTWQESA-N 495.623 3.627 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CC1 9139833 WOYQCZPJBDODKV-UHFFFAOYSA-N 468.554 3.967 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(C)c(C)c4)cc3)nn12 9142220 ZMPITTZUACJWFB-UHFFFAOYSA-N 450.593 3.837 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2)cc1Br 9236546 ZAFDDTLQMOFHQN-IRXDYDNUSA-N 460.357 3.755 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F)c1cnc2ccccc2n1 9245242 OPEMOVVVCSSNIS-UHFFFAOYSA-N 494.495 3.998 0 40 JHAB CCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc(Cl)c1OC 9252601 WSHVQFHCYUFHIJ-RTWAWAEBSA-N 482.968 3.980 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)c(C)c1 9305551 WGWACBQUHABFNZ-UHFFFAOYSA-N 481.622 3.958 0 40 JHAB CN(CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1ccccc1N1CCOCC1 9366004 NVVJCZIGCZXTJD-UHFFFAOYSA-N 464.635 3.971 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)N(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)cc12 9376218 IIUYUGBKXRXSRW-UHFFFAOYSA-N 469.611 3.610 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9377095 BRCPSGFHNOXCCZ-HXUWFJFHSA-N 473.624 3.675 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cccnc3Cl)ccc2Cl)C1 9396666 XMCZDLGHXKJCFB-CYBMUJFWSA-N 486.377 3.605 0 40 JHAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CSC3)cc1 9404513 HHHYCGZYHFNXKE-UHFFFAOYSA-N 468.604 3.964 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9492318 GGQDVMMGQIJIJE-UHFFFAOYSA-N 462.877 3.514 0 40 JHAB CCCN(C(=O)CSc1nc2ccccc2n1-c1ccc(OCC)cc1)[C@@H]1CCS(=O)(=O)C1 9508032 CUJNERRFBCGREZ-LJQANCHMSA-N 487.647 3.942 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2=O)cc1 9509637 SBAKCHXQPKEKMD-QGZVFWFLSA-N 461.484 3.806 0 40 JHAB Cc1ccccc1-n1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1-c1ccncc1 9634154 FKZHCLJQIANQBI-UHFFFAOYSA-N 477.571 3.575 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9638078 QNPJWESKAYFRSV-NRFANRHFSA-N 455.986 3.687 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1 9663722 UHXUZGKVELORRS-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB CN(C)c1ccc([C@@H](CNC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 9672389 ZJCNMVOUMBVMAY-JOCHJYFZSA-N 487.604 3.737 0 40 JHAB Cc1ccc2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc2c1C 9708002 AELBATTUDKTAPY-UHFFFAOYSA-N 463.600 3.811 0 40 JHAB C[C@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)c1ccc2c(c1)OCO2 9729737 QGKFLXMRSLVPHE-ZDUSSCGKSA-N 460.943 3.746 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(NC(=O)c2cccs2)c1 9749877 ZICORIMWRKXDJI-UHFFFAOYSA-N 478.574 3.548 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 9884313 FUGYLVPIMQMSNK-SFHVURJKSA-N 456.296 3.830 0 40 JHAB CCc1ccc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 9940717 ACYVTHFGKDXDSX-MOPGFXCFSA-N 467.360 3.758 0 40 JHAB C[C@H]1CN(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)CCO1 9965750 UJNTUDMXDPZHKP-INIZCTEOSA-N 469.632 3.725 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cccc(C(F)(F)F)c2)cc1 10450058 QUJVXJFVROAGFL-UHFFFAOYSA-N 483.556 3.811 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)c1C 10586819 YZUYJLRPQYQIMC-NRFANRHFSA-N 476.529 3.575 0 40 JHAB O=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCN(c2cnccn2)CC1 10898983 VVLZDIVBIIMRIP-UHFFFAOYSA-N 492.388 3.547 0 40 JHAB COc1cc(NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)ccc1N1CCCC1=O 11261065 UGHUTEAANXTBAG-NRFANRHFSA-N 488.382 3.978 0 40 JHAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCc3c(sc4ncnc(N)c34)C2)c1 11915663 HNLOJOXLGUFEOP-UHFFFAOYSA-N 450.593 3.753 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12323175 SOIOSQZXXAPXKX-IBGZPJMESA-N 459.506 3.617 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=S)[nH]c2c1 12415906 HWVOAALTDQLJGO-UHFFFAOYSA-N 494.617 3.592 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(F)c1 12602731 WCRZUUZGZWWEMR-NRFANRHFSA-N 490.988 3.519 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(Cl)c1 12661971 VUEKREKCJIPFPM-GEYWLOKFSA-N 456.974 3.684 0 40 JHAB biogenic COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C2CC2)cc1OC 12677894 JHLGUHOHUMMMOE-MRXNPFEDSA-N 470.580 3.557 0 40 JHAB CCOC(=O)c1c(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)sc(C)c1C 12853539 WSHYJZHYKZDHDW-UHFFFAOYSA-N 455.462 3.796 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCN(c3ccccc3C)CC2)cc1 13057025 XEYLBFWNOKGPIV-UHFFFAOYSA-N 486.616 3.737 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13504662 ARZRWMRMGBIPMT-AREMUKBSSA-N 488.567 3.789 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccccn1)N(C(=O)[C@]1(C)CC(=O)N=C2C=CC=CN21)C1CCCCC1 13563933 IFVOXCRXXXMBCQ-KCWPFWIISA-N 477.609 3.672 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1 13778152 HMRJQXADDNYGFV-UHFFFAOYSA-N 454.504 3.559 0 40 JHAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1O 13956377 ICROHMMOSIKWBQ-UHFFFAOYSA-N 479.484 3.934 0 40 JHAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 14269395 AYEQGGFWEGUZRA-UHFFFAOYSA-N 459.531 3.881 0 40 JHAB COCc1cc(C)nc2sc3c(c12)N[C@H](c1c(C(=O)O)[nH]c2cc(OC)c(OC)cc12)NC3=O 15108028 SJYJKNJONZPYJA-FQEVSTJZSA-N 482.518 3.802 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1 15132768 XUVFTBOQJBFBCI-CQSZACIVSA-N 452.960 3.633 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC[C@H](c1ccccc1)N(C)C 16599130 NLLMXKWZEBBZQP-HSZRJFAPSA-N 457.530 3.524 0 40 JHAB O=C(Nc1ccccc1Cl)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 19350023 GTLSNRGAMVMKAV-UHFFFAOYSA-N 498.967 3.667 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)CC2)cc1Cl 20018111 MOZYWFATRSQXBJ-OAHLLOKOSA-N 497.013 3.644 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1ccc(Br)c(C)c1 22530320 KAXGLSISMYVNCB-UHFFFAOYSA-N 483.384 3.568 0 40 JHAB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(I)cc2)c1 22568492 XHOVDENXNUMEMA-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1c2c(nn1CC(=O)NCc1ccc(F)cc1)CSC2 23139617 SBHVXJRFEVVTJW-UHFFFAOYSA-N 491.548 3.697 0 40 JHAB Cc1ccc(CCC2CCN(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)cc1 24841039 OYPPIFHPOOVMJV-UHFFFAOYSA-N 457.640 3.837 0 40 JHAB CCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3C2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 30673194 YXMDIBXMUHXMNW-HSZRJFAPSA-N 485.968 3.587 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c(Cl)c1 30860811 BKFWXHCBZSCXRJ-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB O=C(Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(F)c(Cl)c1 32747289 WIKSNECIVHPBSV-UHFFFAOYSA-N 490.988 3.600 0 40 JHAB O=c1ccc(-c2ccc3c(c2)OCO3)nn1CCc1nc(-c2cccc(C(F)(F)F)c2)no1 33309767 BVABZBHILCMLNH-UHFFFAOYSA-N 456.380 3.951 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)CC2)cc1 36408761 RGMGNAFUVSRCNQ-UHFFFAOYSA-N 460.578 3.982 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1 57428079 FMGVAMUUVXMRSI-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB CN(C(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)c1cccc(Cl)c1 57473335 HVIWSVFRRIQGSL-UHFFFAOYSA-N 453.951 3.784 0 40 JHAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)N[C@H](C)CCc2ccccc2)c1=O 57493506 FDIIDMYDFSWFOU-QGZVFWFLSA-N 465.550 3.799 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)CC1 67217697 IQOQLJLMWGIDPJ-UHFFFAOYSA-N 493.557 3.619 0 40 JHAB CCCC[C@H](C(=O)OCC(=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 100615153 LUVMLAFXFMGZBS-HGACKCCLSA-N 455.938 3.678 0 40 JHAB O=C(CSc1nnc(Cc2ccc3c(c2)OCCCO3)n1-c1ccccc1)N1CCCC1 101160762 KXFXSXFKGRBQJS-UHFFFAOYSA-N 450.564 3.734 0 40 JHAB CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1 103239230 NPVXOWLPOFYACO-TYKWCNGQSA-N 463.586 3.520 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)OCCO2 222733013 KGGJUMIOMWSFHN-VQIMIIECSA-N 478.998 3.530 0 40 JHAB Cc1cc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)ccc1Br 223509526 FHWVXDRFLXXJFQ-UHFFFAOYSA-N 493.474 3.762 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 223558960 QERFXSBVNIAKMI-TZIWHRDSSA-N 474.623 3.556 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1C 223935557 IENCDYPLWAJLRQ-VWLOTQADSA-N 480.586 3.596 0 40 JHAB C[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224392752 SQICHEWQRPWQMZ-HXUWFJFHSA-N 482.602 3.977 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(CN2CCCCC2)cc1 224537720 ZZBPVLJYWBBWFC-UHFFFAOYSA-N 499.677 3.715 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224566726 HPALTBCNGWTOQI-DEOSSOPVSA-N 487.666 3.649 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224771344 KQYLEGQEYAGLEC-OAQYLSRUSA-N 495.645 3.712 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1 224862943 LYFCZXRSVAEWLQ-UHFFFAOYSA-N 486.634 3.594 0 40 JHAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225245932 VQWKOMYKFDAPTA-NRFANRHFSA-N 452.523 3.713 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225539349 CTIULEUISRGGOU-IIBYNOLFSA-N 476.570 3.654 0 40 JHAB CCOC(=O)[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242425557 BOWLFEHJDBTTOD-YQVWRLOYSA-N 472.788 3.550 0 40 JHAB COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(SC)cc1 254435031 WJMBHQNXQYCGLZ-HXUWFJFHSA-N 471.003 3.784 0 40 JHAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257235174 GWTMYNUSDGOLGW-NRFANRHFSA-N 463.553 3.529 0 40 JHAB O=C(O)CN(CCc1ccc(Cl)cc1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 257276096 NSIGCDLVMFVPDA-WTNAPCKOSA-N 462.949 3.967 0 40 JHAB O=C1CCC[C@]2(CN(C(=O)C3(Cc4ccc(F)cc4)CCOCC3)C[C@H]2c2ccc(F)cc2)N1 257327819 XCVUXRKLEQZWMB-WNCULLNHSA-N 468.544 3.969 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)CC1 408555804 GKQUSHUJULRTQF-UHFFFAOYSA-N 480.970 3.565 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408612209 XXWHRVPBZQYSEO-FQEVSTJZSA-N 452.576 3.981 0 40 JHAB CCn1c(S/C(=C\c2cccc(OCC(=O)O)c2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408631502 FGMINPSDIGQECY-OCKHKDLRSA-N 485.518 3.663 0 40 JHAB COc1cccc(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 408639904 HMECUCXCHPRWLT-ZDZLMVPKSA-N 490.556 3.888 0 40 JHAB COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408665361 LNJHAVFPJZDPEK-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OC 409213725 VBAAFFYCQXLRKT-NDENLUEZSA-N 484.530 3.621 0 40 JHAB O=C1CN(C(=O)CCN2CCCC2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643565525 INZZLHYXMVTNKM-UHFFFAOYSA-N 487.984 3.794 0 40 JHAB O=C(CCCn1cccn1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643566133 PZOCNWGLIRMXFJ-UHFFFAOYSA-N 452.599 3.584 0 40 JHAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 667497 ATWVPRLOLDLOSO-UHFFFAOYSA-N 496.337 3.517 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1 880186 RTYFPTVJONQFJG-NRFANRHFSA-N 455.555 3.732 0 40 JHAB Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCC1)c1cccc(F)c1 906604 BHRDBUOMQINSBB-UHFFFAOYSA-N 487.601 3.633 0 40 JHAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c12 2159547 WBWXUEXWMMOOLD-SFHVURJKSA-N 457.910 3.898 0 40 JHAB biogenic O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1F)NCc1ccc2c(c1)OCO2 2638823 LSNNMXIWQPHZAI-UHFFFAOYSA-N 463.494 3.606 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)sc2c1CCC2 2700571 OPAXZBPOVNWCQN-UHFFFAOYSA-N 462.593 3.759 0 40 JHAB C[C@]1(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)CC1(Br)Br 2759725 LOEMXFWCBWGTBP-CQSZACIVSA-N 450.196 3.951 0 40 JHAB CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)cc1 4222883 MZVMAAVHUZYXNX-MTQWCTHYSA-N 493.438 3.813 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2sccc23)cc1 8589282 VXOIIEGRKCFRHF-UHFFFAOYSA-N 479.543 3.821 0 40 JHAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 8897901 MMTKBWYCAMCFEV-UHFFFAOYSA-N 482.993 3.951 0 40 JHAB COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1C 9064733 KQZOYWMTLLXKGI-UHFFFAOYSA-N 452.565 3.913 0 40 JHAB NC(=O)Cn1c(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)nc2ccccc2c1=O 9127012 QGYZUXMTJBEZQA-UHFFFAOYSA-N 486.532 3.561 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1OC 9199597 IQEARDHOAPTIKB-INIZCTEOSA-N 452.536 3.945 0 40 JHAB COc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccccc2)Cc2ccco2)cc1 9250618 CSSQJBWGPPXCAZ-UHFFFAOYSA-N 492.557 3.941 0 40 JHAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 9261639 DCONRBBCXJHODF-UHFFFAOYSA-N 454.339 3.859 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1coc2cc3c(cc12)CCC3 9283912 ANIFZFGHBONCKM-UHFFFAOYSA-N 498.601 3.911 0 40 JHAB C[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1 9284517 GJNCZPKQYYRNJZ-SJORKVTESA-N 459.477 3.948 0 40 JHAB C[C@H](c1nnc(SCn2nnc3ccccc3c2=O)n1-c1ccc(F)cc1)N1CCCCC1 9285786 FMWQSQYINLNSCP-MRXNPFEDSA-N 465.558 3.808 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 9337574 MKXJAOPGHQBKDL-UHFFFAOYSA-N 478.530 3.712 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1OC 9478510 NABCGGBQHAZRFS-UHFFFAOYSA-N 454.548 3.706 0 40 JHAB Cc1ccc(Cl)cc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(CCc2ccccc2)c(=O)n1C 9519257 ITVNOAKPZHMXJH-INIZCTEOSA-N 463.969 3.889 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 9546245 ZDSIAVOHDMLHOB-UHFFFAOYSA-N 478.523 3.639 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2CN2CCCCC2)C1=O 9591117 MOFRGYZLDIVYPC-GDLZYMKVSA-N 484.600 3.909 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 9713745 RHGKWLMCUFQPSU-UHFFFAOYSA-N 479.558 3.665 0 40 JHAB COc1ccccc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 9819899 PNDMZIOUGACAEF-UHFFFAOYSA-N 456.486 3.968 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)cc1 9938723 BWXHMUTXXIKJLK-UHFFFAOYSA-N 464.319 3.862 0 40 JHAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 10220628 LJZCUADXSUIFDK-UHFFFAOYSA-N 461.609 3.541 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)cc1OC 12140671 FABVYFQGFDQYHB-UHFFFAOYSA-N 481.599 3.579 0 40 JHAB CCOC(=O)[C@@]1(CCSC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497435 JIXWTDPBVVIZQY-YWNPBTLJSA-N 458.605 3.562 0 40 JHAB Cn1c(CNC(=O)c2cc(S(=O)(=O)NCc3ccco3)c(Cl)cc2Cl)nc2ccccc21 12547911 JRQOAZRCBZUDJL-UHFFFAOYSA-N 493.372 3.882 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ncnc3ccccc23)cc1 12548799 DHMMDWNGHVBPLO-UHFFFAOYSA-N 456.502 3.628 0 40 JHAB COc1ccc(OCC(=O)NC[C@]2(C)C[C@@H](NC(=O)COc3ccc(OC)cc3)CC(C)(C)C2)cc1 12562001 LPXCFQYPADGOET-WTYVLRPYSA-N 498.620 3.979 0 40 JHAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCCn3nc4ccccn4c3=O)[C@@H]2c2cccs2)cc1 12918884 SPJUDBRWXIVXAB-AUSIDOKSSA-N 476.558 3.594 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13030762 NNDHSRJBSFMQQS-AREMUKBSSA-N 470.577 3.759 0 40 JHAB COc1cc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)ccc1OCc1ccc(Cl)cc1 13100556 NENPTDCSWLFRJK-OAQYLSRUSA-N 450.922 3.980 0 40 JHAB CN(C)c1ccc(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)cc1 13495615 YKSXOHMLIZNYPW-UHFFFAOYSA-N 453.340 3.523 0 40 JHAB CCC[C@@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13499362 KTDUMCQRFJBCIW-DEOSSOPVSA-N 494.571 3.852 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508726 JEKFJNONCXPSCM-XMMPIXPASA-N 477.952 3.622 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccccc1)S(C)(=O)=O 13685829 QLGXDZDGPYJXLZ-XMMPIXPASA-N 479.602 3.842 0 40 JHAB CCCCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 13749031 ZJIJUCARMJPKTK-FQEVSTJZSA-N 485.650 3.882 0 40 JHAB COc1cccc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)c1 15390680 GDTCIYFHQBNDLM-UHFFFAOYSA-N 486.528 3.816 0 40 JHAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)cc1OC 18210527 IPYQFPDADKZKRX-QFBILLFUSA-N 461.444 3.886 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)C1=O 18415733 LBIOPPMIQSEUAR-JYFHCDHNSA-N 465.550 3.519 0 40 JHAB CCc1cccc(C)c1N(C(=O)Cn1c(CN2CCOCC2)nc2ccccc21)[C@H](C)COC 19939670 JSPONSLFXFVSDQ-OAQYLSRUSA-N 464.610 3.807 0 40 JHAB CC(=O)c1cccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)c1 20037039 JTJXELPMOSJKOH-VWLOTQADSA-N 450.560 3.869 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)cc2c1 20079980 PGEYZKOIURVLRI-AREMUKBSSA-N 496.546 3.858 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21 20574041 GPHVVKJYJKGDES-VWLOTQADSA-N 477.517 3.752 0 40 JHAB Cc1ccc(CNC(=O)COC(=O)C[C@@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)cc1 21148260 CQMVRDCONITHBX-HSZRJFAPSA-N 461.518 3.746 0 40 JHAB O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 22023989 CFRPMSQMGTYGHP-UHFFFAOYSA-N 488.993 3.744 0 40 JHAB CC(=O)c1cccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 22231222 WACQVFHQSULVIC-UHFFFAOYSA-N 452.532 3.873 0 40 JHAB Cc1ccc(-c2csc(NC(=O)CSc3nnc4nc(O)c(C(C)(C)C)nn34)n2)cc1 22721198 VXMGNOVOAIQKNX-UHFFFAOYSA-N 455.569 3.685 0 40 JHAB O[C@H](COC(c1ccccc1)c1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22924897 GRJRQMQJWJLTNA-VWLOTQADSA-N 460.574 3.700 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc12)N1CCOCC1 23107761 SGWFMTGHWKHASJ-HSZRJFAPSA-N 451.954 3.930 0 40 JHAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)CC1 23762247 UUFITFVMYMYTMM-IZZDOVSWSA-N 482.024 3.815 0 40 JHAB Cc1nc2ccccc2nc1CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 23936480 GPHNUXNSYZSRSU-UHFFFAOYSA-N 461.591 3.663 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC[C@H](c3nc4ccccc4s3)C1)n2CC 23956659 RWLGAMBNDOGPJH-INIZCTEOSA-N 466.611 3.696 0 40 JHAB O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1ccc(S(=O)(=O)N2CCOCC2)cn1 23982897 LMWQFDFTEJPYPX-UHFFFAOYSA-N 479.583 3.762 0 40 JHAB COC(=O)c1n[nH]c2ccc(NC(=O)c3ccccc3OCC(=O)Nc3ccccc3F)cc12 25013439 IQEDDRIPPBHGEB-UHFFFAOYSA-N 462.437 3.758 0 40 JHAB COC(=O)c1cccc2c1CCCN2C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 25192585 RJFICTHDMFVNCB-UHFFFAOYSA-N 465.556 3.953 0 40 JHAB CC1=C[C@@H](CNC(=O)Nc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 30879984 WSFDVQVEJNZGGO-FIXSFTCYSA-N 456.631 3.501 0 40 JHAB biogenic,in-vitro O=S1(=O)C[C@@H]2N=C(SCc3ccccc3)N(c3ccc(Br)cc3F)[C@H]2C1 32640558 ZQMNXLUKFDJOQV-RDJZCZTQSA-N 455.374 3.863 0 40 JHAB CC(C)c1ccccc1-n1ccnc1SCC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 32830030 BEPKKIJUNKPLIY-SFHVURJKSA-N 473.620 3.897 0 40 JHAB COc1ccc(Cc2nn(CN3CCC[C@H](C(=O)Nc4cccc(C)n4)C3)c(=S)o2)cc1 40149189 ZGJUJTMAJDQEDU-SFHVURJKSA-N 453.568 3.817 0 40 JHAB CN(CCCc1cc(-c2ccc(F)cc2)n(C)n1)CC(=O)Nc1cccc(C(=O)NC2CC2)c1 40155676 VBJCHUFCOXQFBP-UHFFFAOYSA-N 463.557 3.622 0 40 JHAB Cn1nc2c(c1NC(=O)c1cccc(NS(=O)(=O)c3ccc(Br)cc3)c1)CCC2 48354618 CGBYVNZKQNUOIV-UHFFFAOYSA-N 475.368 3.724 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57530784 MKVJHAXPZCSLBL-RUZDIDTESA-N 484.560 3.854 0 40 JHAB COc1cccc(-c2nc(Cn3ccn4nc(-c5ccc6c(c5)OCO6)cc4c3=O)c(C)o2)c1OC 64977501 LMAQHOURRKLOLT-UHFFFAOYSA-N 486.484 3.921 0 40 JHAB COc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 64985828 YEQCQRQHPCPANP-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 64985895 XZYSPHYYDDKLJP-XMMPIXPASA-N 494.569 3.993 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2C)c(=O)c2sccc21 67218650 VJKJHFZKSAQRKC-UHFFFAOYSA-N 473.913 3.962 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(SC)cc4)ccn3n2)cc1 67261194 WBSSSXHCFXQADS-UHFFFAOYSA-N 462.575 3.990 0 40 JHAB C[C@@H](C(=O)Nc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 95350724 IEWZZCSHTCQYKA-HNNXBMFYSA-N 464.012 3.888 0 40 JHAB O=C(NCCCN1CCOCC1)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1 96037828 CCVRFNNKESJRDO-UHFFFAOYSA-N 450.470 3.741 0 40 JHAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)/C=C/c2ccccc2)c1 97133973 HSGYJFSVIWWNDI-DVFWPBCNSA-N 496.629 3.853 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)c1 100399024 BLMJDRRQNXTQKG-LEOXJPRUSA-N 458.514 3.718 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 101467387 QGCOGNJUWUZHGA-BULFRSBZSA-N 476.529 3.642 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)C[C@H](c3c(C)nn(-c4nc5ccccc5s4)c3O)C2=O)cc1 101503348 KKIJYKVLKYSJDO-MRXNPFEDSA-N 461.503 3.502 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O)N1CCOCC1 214657609 NCHMJMQVIPJNHE-GZTJUZNOSA-N 466.437 3.861 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 222612936 ZIJYUZPMRGCESR-UHFFFAOYSA-N 474.623 3.887 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1C(=O)N1CCCCC1 223532770 DJZVXVZDSQRUPR-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224130738 VUYQGWCXHRFPHZ-DEOSSOPVSA-N 499.677 3.936 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1C 224363079 DOVCCSCAKUXRBZ-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1CN(C)S(=O)(=O)c1ccccc1 224770789 OKISOUPPMPGAKO-UHFFFAOYSA-N 468.531 3.539 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224824272 QILUAJYWDTVWIQ-SFHVURJKSA-N 494.057 3.805 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(OC)cc1 225471904 ONFRBHDYYHZIAF-HNNXBMFYSA-N 465.413 3.854 0 40 JHAB COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1 225979272 JOIKUHAXKYBUFF-UHFFFAOYSA-N 462.019 3.774 0 40 JHAB C[C@]1(O)CCN(C(=O)OCc2ccccc2)C[C@@H]1n1cnc2c(NCc3ccccc3F)ncnc21 257222175 DSFVPTQQLSHLHY-LVXARBLLSA-N 490.539 3.912 0 40 JHAB Cc1cc(Oc2ccc(F)cc2)nc(C2CCN(Cc3ccnc(N4CCOCC4)n3)CC2)n1 257226987 FNCKAWMYJHFPAZ-UHFFFAOYSA-N 464.545 3.723 0 40 JHAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)c3cccc(Nc4ncccn4)c3)CC[C@H]21 257235218 GWYAGNLRUTXZSA-WXFUMESZSA-N 459.525 3.836 0 40 JHAB Cc1ccc2nccc(N3CCC[C@](O)(CN(C)C(=O)c4ccc5c(c4)ncn5C(C)C)C3)c2n1 257309729 UCDWDHUMNURLTL-MHZLTWQESA-N 472.593 3.972 0 40 JHAB O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)NC[C@@H]1CCCO1 408599996 QMUHIXCYPZDQBG-INIZCTEOSA-N 489.395 3.790 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 408617222 FFYWWLONVYFJHW-UHFFFAOYSA-N 495.601 3.671 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1Cl 408644228 SCIAXXYSYVKMOR-VRAFFPSXSA-N 490.943 3.918 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 408651042 ANLRZRRGYQGUID-NRFANRHFSA-N 494.544 3.771 0 40 JHAB COc1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 408950980 HCRWDAVPGLMNGW-MOSHPQCFSA-N 450.882 3.671 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 409109714 JSBSKBNIXXKXAD-UHFFFAOYSA-N 492.766 3.966 0 40 JHAB CCN1C(=O)/C(=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21 409220204 ZFMNNCFRCKDZPS-ISLYRVAYSA-N 459.886 3.891 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OC(F)F 409365543 YHRMZZKABCESBW-BOPFTXTBSA-N 454.495 3.982 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)c1OCC(=O)O 409372365 DGWZLKSMLZFQFJ-VCHYOVAHSA-N 484.530 3.759 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNc1ccnc2cc(Cl)ccc12 524729891 NINUAJFWHPCSLN-JBUDQFAYSA-N 450.926 3.526 0 40 JHAB biogenic Cc1n[nH]c(C)c1CCC(=O)N1CCC2(CCCCCOc3ccccc3C(=O)NC2)CC1 643558807 USHMNBRHEJLVRJ-UHFFFAOYSA-N 452.599 3.951 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1C)CC2 643581478 FLUMKPWVSBIJAM-URXFXBBRSA-N 457.659 3.815 0 40 JHAB CN(C)C(=O)CN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 1565553123 LEVRGACSWXDREH-DNQXCXABSA-N 494.035 3.725 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1 639994 SQIBUQZCQPCZRD-UHFFFAOYSA-N 459.955 3.645 0 40 JHAB COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Br)cc2)cc1 1168218 MEYUZTHDFLEREK-DAYGRLMNSA-N 473.245 3.562 0 40 JHAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O 2125122 KLTSICJAEVNCFY-FQEVSTJZSA-N 455.894 3.516 0 40 JHAB biogenic CCCc1cc(=O)oc2cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)ccc12 2154551 KJGMSBKMURYMPJ-HSZRJFAPSA-N 457.548 3.962 0 40 JHAB biogenic Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccncc3)n2N)c(Br)c1 2395030 SBNAHBYVJCLRFP-UHFFFAOYSA-N 498.204 3.618 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(Br)cc(Br)c2oc1=O 2693053 POWLFZCXXKCWQL-UHFFFAOYSA-N 481.096 3.977 0 40 JHAB COc1ccc(CCNC(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1OC 2716393 JRIPEFFIBIDXNR-UHFFFAOYSA-N 492.547 3.779 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2ccccc2)cc1 8384242 APCWBHLXCJLLHV-QFIPXVFZSA-N 457.482 3.680 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)NCc1ccco1)NCCC1=CCCCC1 8744769 RPJGWFZXPGTEMS-UHFFFAOYSA-N 456.564 3.852 0 40 JHAB Cc1cc(C)n(CCCNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)n1 9127217 UPNHRATUDGPZNP-UHFFFAOYSA-N 461.595 3.750 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1c[nH]c(C(=O)N2CCCC2)c1 9253448 NQXYNYSMBVBKEU-IBGZPJMESA-N 483.569 3.802 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@H]3c1ccc(OC)c(OC)c1 9347925 VGNZNOMGMVJTIU-IBGZPJMESA-N 465.487 3.729 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c(OC)c1 9489324 WQSDIWINVPSOIA-HSZRJFAPSA-N 468.531 3.607 0 40 JHAB O=C(CSCC(=O)OCc1cc(=O)n2cc(Br)ccc2n1)Nc1ccc(Cl)cc1 9580648 YBLGEQBHFDXOTK-UHFFFAOYSA-N 496.770 3.526 0 40 JHAB CCNC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Br)c1 9593916 TWVAEINPQGCUDD-UHFFFAOYSA-N 494.411 3.626 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2ccc3c(c2)OCCO3)ccc1C 9630834 XPXFFQPVBLDDSQ-UHFFFAOYSA-N 450.582 3.528 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(C)c1)c1ccccc1 9645966 KFBHZHWRDYVEFV-UHFFFAOYSA-N 458.561 3.986 0 40 JHAB COc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c2ccccc2)cc1 9670484 ALSNZHYMWXXBPZ-NRFANRHFSA-N 464.996 3.936 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2C2CC2)c1 9685036 RDUJLVCJTYTWOQ-UHFFFAOYSA-N 493.014 3.607 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccn3)CC2)n1-c1ccccc1 9716579 VLUAHGINENQILE-UHFFFAOYSA-N 460.563 3.672 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9729083 RIGMMUAHYFYFKY-GUYCJALGSA-N 482.541 3.552 0 40 JHAB COCCNC(=O)c1c(NC(=O)CSc2ncnc3sccc23)sc2c1CCCC2 9730143 CFNIFQIQJIBTOF-UHFFFAOYSA-N 462.622 3.739 0 40 JHAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)cc1 9763571 DWKNYOBEJPNLQQ-QFIPXVFZSA-N 488.569 3.761 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9813580 MJPHMIHMWVINGS-KRWDZBQOSA-N 474.633 3.654 0 40 JHAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 9833885 RJHQLUWZOJVIPL-NRFANRHFSA-N 461.543 3.869 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1 10296267 HUUVDYONYKSNCP-UHFFFAOYSA-N 454.504 3.559 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10362520 WWJVLULENAHVIP-HOTGVXAUSA-N 466.003 3.970 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(C(=O)c2ccccc2)cc1 11919137 DKQJPUXOHSFLTA-SFHVURJKSA-N 455.514 3.754 0 40 JHAB CCn1c(CNc2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12580323 NAZSLVDGGVEEEZ-UHFFFAOYSA-N 450.564 3.842 0 40 JHAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(Br)cc1 12634353 VGTRSNWUQNAIIL-CYBMUJFWSA-N 470.414 3.748 0 40 JHAB CC(C)CCn1c(CN2CCC[C@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12730210 BSKIVYOSPCPAES-QFIPXVFZSA-N 474.609 3.656 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1C 12756983 XMWWKBWCEZXNGW-VWLOTQADSA-N 486.634 3.989 0 40 JHAB CCCCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12780124 PPOQTEWHXOEZQB-UHFFFAOYSA-N 480.491 3.650 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccc(C)cc4)o3)CC2)cc1 12793215 YRUJIBBHQDMFMK-UHFFFAOYSA-N 482.558 3.516 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CN1C(=O)[C@H](C)Oc2ccccc21 12939780 LZHCSCFTAAKCRG-AWEZNQCLSA-N 464.349 3.985 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 13003628 WJIKERFASHCTQI-FDDCHVKYSA-N 494.032 3.833 0 40 JHAB CCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1OC 13062979 TYBUNJBNINUQMD-RTWAWAEBSA-N 468.941 3.672 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)N1CCCC1)CC2 13623913 YPHRFPNFAIAVFD-QMHKHESXSA-N 455.530 3.511 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC(c2nc3ccccc3o2)CC1 14232432 MWFTULSGVPZYRN-UHFFFAOYSA-N 459.955 3.942 0 40 JHAB CC(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 16007514 KAEOTRDEZHXOGW-ZOJNDGCKSA-N 453.473 3.783 0 40 JHAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)N1c2ccccc2NC(=O)C1(C)C 16731123 GUEWOLLQWFUONO-LIRRHRJNSA-N 479.562 3.572 0 40 JHAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4cc(=O)c5ccccc5o4)nc32)cc1 16847760 QPUXZIPRLYFTDP-UHFFFAOYSA-N 493.483 3.682 0 40 JHAB CCc1c(C)sc2nc(S[C@@H](C)C(=O)NCc3cccs3)n(CCOC)c(=O)c12 16995754 MNHWJVJJSYUKFB-ZDUSSCGKSA-N 451.639 3.834 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCOCC4)n3)cc2)c(C)cc1C 17010323 DUYJUJJVIREOME-UHFFFAOYSA-N 483.594 3.791 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 19937989 LRLFOTPMWZQNHB-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1OC 20023013 BXNLFDLMWQWQLX-HNNXBMFYSA-N 497.013 3.834 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 20044795 QPCLLBIURUVOFL-UHFFFAOYSA-N 486.015 3.529 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5cccc(Cl)c5)CC4)nc3s2)cc1 21884619 IIWSPKMIXWUYMI-UHFFFAOYSA-N 465.966 3.742 0 40 JHAB Cc1oc(-c2cccs2)nc1COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 22377917 YAXMRSMEKRAXNQ-FQEVSTJZSA-N 492.575 3.529 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O)Nc1ccccc1 23126310 WQAIGDYRINXTRU-UHFFFAOYSA-N 451.280 3.967 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccs1 25540960 KVQHKWWEQKJXEO-NRFANRHFSA-N 455.605 3.532 0 40 JHAB COc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 27663951 WVDYAGZMDVVMEC-IBGZPJMESA-N 473.522 3.689 0 40 JHAB CC[C@@H](Oc1ccccc1F)C(=O)N(Cc1c(F)cccc1Cl)[C@H]1CCS(=O)(=O)C1 28231710 YPXXQTLHWHDROJ-IFXJQAMLSA-N 457.926 3.992 0 40 JHAB COc1cccc(C(=O)N2CCN(C(=O)c3cnn(-c4ccc(Br)cc4)c3C)CC2)c1 29112185 ZZOFCWQPSPJKPO-UHFFFAOYSA-N 483.366 3.550 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)N3CCC(c4nc5ccccc5o4)CC3)CC2=O)cc1OC 32967052 FJWKUPWJQBFSBO-HXUWFJFHSA-N 477.561 3.642 0 40 JHAB C[C@H](Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 33047996 YIHVHYPLVLLOEU-GOSISDBHSA-N 478.661 3.821 0 40 JHAB COCCCN1CCc2nc(SCc3nc(-c4ccc(OC)cc4)oc3C)nc(O)c2C1 33287173 XHDDQPOKZGKJBT-UHFFFAOYSA-N 456.568 3.841 0 40 JHAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CCNC(=O)C1(c2ccccc2)CCC1 39998409 DKDDJNCKKUEHBA-XSFVSMFZSA-N 450.516 3.690 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)ncn3n2)cc1 49004292 ZMJZDEBJQAEZNC-UHFFFAOYSA-N 493.321 3.818 0 40 JHAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)c1ccc2c(c1)CCC(=O)N2 71930039 FYZVOBKGVUMQIT-BBRMVZONSA-N 456.340 3.564 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 89893413 TUDHWCSRRQZSAR-QGZVFWFLSA-N 450.004 3.797 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102762531 DNXXZHCPMYZUJT-ZFGGDYGUSA-N 460.486 3.764 0 40 JHAB COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1 102766751 JREKFDACKUMLND-TZBSWOFLSA-N 490.512 3.772 0 40 JHAB CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 105719859 CJXBERHNHYCVII-UHFFFAOYSA-N 455.483 3.589 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C)c1C 107576695 LYSGFBDKDYLNPY-UHFFFAOYSA-N 455.559 3.757 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222481586 YFDDSUUHGMEPEK-NTKDMRAZSA-N 493.604 3.794 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223241903 QFWALNXWCVZHBI-QFIPXVFZSA-N 491.629 3.622 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 223265470 QETKWTRUCLVMMH-UHFFFAOYSA-N 450.551 3.992 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223716298 MPPGAAKDFNITPP-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB C[C@@H](C(=O)NCCOCc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780850 NBHYVBIZBWQFKC-FQEVSTJZSA-N 468.575 3.966 0 40 JHAB C[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224010292 LICDGVNBIKZGRE-INIZCTEOSA-N 453.004 3.987 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1Cl 224160563 BAHWQZFXXOIYHR-UHFFFAOYSA-N 468.978 3.525 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 224685916 YEUGUZNDZDWXFX-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1 224771208 BUCOEXAXGGHRNX-UHFFFAOYSA-N 468.531 3.555 0 40 JHAB Cc1cc(N(CCCC(=O)NCCOCc2ccccc2)S(C)(=O)=O)ccc1Br 224788057 ZNTHFIKQMJVGLO-UHFFFAOYSA-N 483.428 3.637 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(C)c4)CC3)ccc21 225105578 XUAKSZZYDOSGPE-UHFFFAOYSA-N 473.620 3.572 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C 225405849 ZHJVDDMJDONFRU-UHFFFAOYSA-N 464.587 3.878 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)c2ccccc21 257303325 SGSZXNYOJUFSHM-GOSISDBHSA-N 464.953 3.978 0 40 JHAB CC(=O)c1ccc(NC(=O)CN2CC[C@@H]3O[C@@H]4c5cccc(O)c5OC(C)(C)[C@H]4C[C@@H]32)cc1 257327365 XBBRIDJWAYHUHG-CGCKEFBRSA-N 450.535 3.925 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1C(C)C 260939209 QUNTVIWUGYHJSP-UZUQRXQVSA-N 460.596 3.840 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccc(Br)cc1 408621592 NLTXGDPTXGQTAU-UHFFFAOYSA-N 465.291 3.868 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1Cl 408648577 ZIOMSGPYPPFMAW-SFHVURJKSA-N 486.952 3.996 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(F)(F)F)C1 408713751 SIVJFSQKKJYAHH-CYBMUJFWSA-N 460.449 3.893 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408836299 PUKUHAPDNCGOKM-DLBLZJNESA-N 492.597 3.514 0 40 JHAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409089509 IVOWAJJESZKDPR-UHFFFAOYSA-N 492.500 3.825 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Nc1ccc(N2CCOCC2)cc1 409146532 UERFAOLZVOOKJY-CPNJWEJPSA-N 457.939 3.852 0 40 JHAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1Br 409225681 QYEWMRXTLAVUEA-VCHYOVAHSA-N 490.331 3.920 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OC(C)=O 409364748 YPGYKFJMCGXPTM-UDWIEESQSA-N 470.503 3.694 0 40 JHAB C[C@H](NC(=O)NCc1ccc([C@]2(C)NC(=O)NC2=O)cc1)c1cccc(NC(=O)c2ccccc2)c1 523601266 CPQBVTDHBMJCSK-SOKVYYICSA-N 485.544 3.554 0 40 JHAB CC(C)(N)C(=O)N1CCC(CO)(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 585263093 JRNWHLCKXNCCMD-UHFFFAOYSA-N 451.596 3.539 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccncc3)CCO2)ccc1Cl 585287383 VTZMSVMUGXOOBA-RUZDIDTESA-N 471.985 3.736 0 40 JHAB CN1CCN(C(=O)CCN(C)c2ccc(F)cc2)CCOc2ccccc2Oc2ncccc2C1=O 643589631 VSMVSJQNFKWOBD-UHFFFAOYSA-N 492.551 3.833 0 40 JHAB COc1ccc(CNC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)c2)cc1 1889149097 DRHWCICKSLUDMM-HXUWFJFHSA-N 473.529 3.625 0 40 JHAB O=C(N[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 836926 WPWLFYJGBXYAGR-IBGZPJMESA-N 486.852 3.838 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 2227790 RQKPMLMXMQTLBT-FXKZBUDASA-N 456.329 3.733 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 2250776 ITCAOQLEYBVCOK-IAAPFODBSA-N 451.551 3.874 0 40 JHAB COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC 2291676 PDRAOOKFGCLXLN-UHFFFAOYSA-N 471.517 3.950 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3 2396173 JPHALZHOWSYIDN-UHFFFAOYSA-N 466.563 3.596 0 40 JHAB COc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc1OC 2445729 VDRBZRGRMAIQJR-XKZIYDEJSA-N 473.510 3.846 0 40 JHAB CCn1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(=O)c2ccc(C)nc21 2629150 DKADSMDTUQPKMR-UHFFFAOYSA-N 460.456 3.833 0 40 JHAB COc1cc(C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2cccc(F)c2)cc(OC)c1OC 3223977 KNLCROANNYOSML-UHFFFAOYSA-N 478.476 3.795 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1cn2cc(Br)ccc2n1 3276776 NAFBQYZTPKDHFX-UHFFFAOYSA-N 457.111 3.877 0 40 JHAB COc1cc(CCC(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc(OC)c1OC 3277141 ZFLCEOJELIDMPH-CYBMUJFWSA-N 472.563 3.811 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 5706810 XPJAHPOAFDDPPF-RPBOFIJWSA-N 485.540 3.818 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccc(C)c(C)c4o3)cc2)n1 8606760 GHFHOWQIBBKFEZ-UHFFFAOYSA-N 464.503 3.561 0 40 JHAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C3CCC3)nc(C)n2)cc1OC 8622835 JRCMORDRHIUCMZ-TYPHKJRUSA-N 450.583 3.563 0 40 JHAB biogenic,in-vitro COc1ccc(N(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 8690327 QZKBRQJXHMDJKA-NRFANRHFSA-N 451.552 3.779 0 40 JHAB O=C(NCC(=O)N1CCc2sccc2[C@@H]1c1cccs1)c1ccc(N2CCCC2=O)cc1 8736117 DPBIPDSKQLQYSF-HSZRJFAPSA-N 465.600 3.841 0 40 JHAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCN(C(=O)c2ccco2)CC1 8755074 PXUDAHGVZOHUHN-UHFFFAOYSA-N 450.564 3.785 0 40 JHAB CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8772063 RCJVJLUYNLFGOS-LMMKCTJWSA-N 478.615 3.566 0 40 JHAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)c(C)n1-c1nnc[nH]1 9154279 BKXUXZKQZGIPLW-UHFFFAOYSA-N 488.639 3.535 0 40 JHAB O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 9245207 NOQRRDOJRLOVAC-JOCHJYFZSA-N 471.538 3.889 0 40 JHAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 9254478 VSKWPEPCWUQBKM-UHFFFAOYSA-N 498.605 3.799 0 40 JHAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)cc1OCC 9391083 WQUSHWKXVDGOKC-UHFFFAOYSA-N 465.582 3.775 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3cccc(Cl)c3)CC2)cc1 9460872 ATLOPUKNXSBMQR-QFIPXVFZSA-N 490.025 3.679 0 40 JHAB Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 9465618 YMGJYVIULNIQAX-GOSISDBHSA-N 498.576 3.917 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1F 9569507 DEUWXINGBGNGRN-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 9578875 AUALOLNCNLROMD-AREMUKBSSA-N 493.466 3.925 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 9584963 OEZZASCIMDRLPH-RUZDIDTESA-N 495.919 3.754 0 40 JHAB O=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1)Nc1ccc2c(c1)OCCO2 9600137 RGZMOTJHDHGYTH-UHFFFAOYSA-N 492.966 3.711 0 40 JHAB CCOc1ccc(NC(=O)CSc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCCC1 9613801 OSXSUKRNYVBVIU-UHFFFAOYSA-N 492.619 3.762 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C(F)(F)F)cc1 9632857 TUNORLVVOGOUDY-UHFFFAOYSA-N 472.485 3.766 0 40 JHAB CCCCc1ccc([C@H](NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)cc1 9635311 ZILKMRNBWCKPSV-QFIPXVFZSA-N 493.633 3.524 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)N1CCOCC1 9668832 LNAIJZOWORAUBZ-UHFFFAOYSA-N 466.559 3.847 0 40 JHAB CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 9670972 STIQDMZKBGHLJW-UHFFFAOYSA-N 488.928 3.722 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)o2)cc1 9817406 JHLCGKGCPCQFDC-GOSISDBHSA-N 453.520 3.972 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(F)cc1 9856862 UFZIOEPYFRUVCM-UHFFFAOYSA-N 484.480 3.760 0 40 JHAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C1=CN2CCS(=O)(=O)N=C2C=C1 9987307 BWVHMGCKFQKNSM-IBGZPJMESA-N 480.977 3.567 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1C 10301746 QIEABOKUUBAVJV-UHFFFAOYSA-N 496.585 3.630 0 40 JHAB CS(=O)(=O)Nc1cccc(CNC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 10356460 UFDQTXDUZFVVIM-UHFFFAOYSA-N 456.549 3.927 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(SCCS(=O)(=O)c3ccccc3)nnc12 11283333 QYESKACULZWDRL-UHFFFAOYSA-N 456.593 3.656 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC(C)CC3)c12 11696089 FMNBUILPVJUGBR-LJQANCHMSA-N 452.580 3.638 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCc1ccc(Cl)cc1 12415257 FLSAGUQVMHFIKW-UHFFFAOYSA-N 472.973 3.942 0 40 JHAB CSc1nn(CC(=O)NCc2ccc(Cl)cc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415357 YRNCTLVPPKQAFE-UHFFFAOYSA-N 498.952 3.603 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1 12479466 URUIZFVEKMAFDG-FQEVSTJZSA-N 499.662 3.740 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1C 12486100 OQUINHFMTQBJEG-BVAGGSTKSA-N 489.572 3.696 0 40 JHAB Cc1cc(N2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)nc(C(C)C)n1 12794483 BRKQWFFOYMVASW-UHFFFAOYSA-N 467.639 3.585 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN([C@@H](C)c2nc3ccccc3c(=O)[nH]2)CC1 12887768 SDSWTEATNUFFNG-IBGZPJMESA-N 482.650 3.905 0 40 JHAB O=C(c1cc(C2CC2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12919733 IDKYIMFAWQPWPH-UHFFFAOYSA-N 461.587 3.748 0 40 JHAB CCCCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OCC)[C@@H]2c1ccc(C(=O)OC)cc1 13112494 DQXGRPNYMIZRGJ-KRWDZBQOSA-N 457.552 3.843 0 40 JHAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(C(=O)OC(C)C)cc1 13135344 LDPVPXHQRDDJHA-UHFFFAOYSA-N 456.314 3.602 0 40 JHAB Cc1cc(C)nc(SC2=C(Nc3cccc(C(=O)O)c3)C(=O)N(CCc3ccccc3)C2=O)n1 13149255 PPGRMNMFTJSJDN-UHFFFAOYSA-N 474.542 3.819 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 13508180 ZIHCKXROCSWWSY-RUZDIDTESA-N 474.561 3.936 0 40 JHAB O=C(c1cccs1)[C@H]1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 13545817 FOHCEMWNWDBGGA-JMSVASOKSA-N 465.316 3.779 0 40 JHAB Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@@H]3c2ccc(OCC(N)=O)cc2)n1 13552346 VGWGFFAGNDZMIV-HXUWFJFHSA-N 468.517 3.934 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccccc3Br)CC2)cc1 13670268 XOLIZGZWZLSASF-UHFFFAOYSA-N 483.453 3.524 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1 14095316 PKZWTDXHASMDDM-UHFFFAOYSA-N 476.356 3.932 0 40 JHAB CC(C)[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2 14237894 CXWCIJYKXONNGX-RUZDIDTESA-N 487.622 3.558 0 40 JHAB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 14707126 QXAWBEMBSITLFZ-UHFFFAOYSA-N 478.527 3.952 0 40 JHAB COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 15700693 QPIJOHCRPLRLFN-UHFFFAOYSA-N 466.987 3.852 0 40 JHAB O=C(CCC(=O)c1cccs1)NCCC(=O)OCc1nnc(-c2ccc(Br)cc2)o1 16046803 DXCNHEAJNAONNV-UHFFFAOYSA-N 492.351 3.773 0 40 JHAB O=S(=O)(CCc1ccccc1)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 17178959 HWHDHVPURVJUAP-UHFFFAOYSA-N 456.589 3.813 0 40 JHAB CCn1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)nc2ccccc21 18232888 JFCMIKOJYKNDIS-CALCHBBNSA-N 470.595 3.984 0 40 JHAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)NCCSCc1ccc(Br)s1)C2=O 18704730 TUIRHVGKTBOKDN-GFCCVEGCSA-N 467.410 3.853 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 19563793 VJQIHDOVOJSWLH-RUZDIDTESA-N 491.640 3.678 0 40 JHAB Cc1ccc(-c2csc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 19920832 YHZYESKAEPOAAU-UHFFFAOYSA-N 450.564 3.604 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 19941464 MKPZGFUXMUVHQO-MHZLTWQESA-N 497.647 3.911 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1OC 20020751 VPICGDBITVLLSP-GOSISDBHSA-N 496.585 3.711 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20021187 BRXURWXVVHRLMZ-HNNXBMFYSA-N 469.401 3.736 0 40 JHAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1 20573971 CYOUPYOYOUQQRY-SANMLTNESA-N 475.545 3.730 0 40 JHAB Cc1ccc(NC(=O)Nc2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc1 20985192 FFYQKOIPLCRZIA-UHFFFAOYSA-N 479.562 3.782 0 40 JHAB COc1cccc(-c2nc(COC(=O)[C@H]3CN(C(C)=O)c4ccccc4O3)cs2)c1OC 22505288 UDEWCSMPYWZNTQ-HXUWFJFHSA-N 454.504 3.685 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 22531519 HCAJZRVYXLZEEA-HUUCEWRRSA-N 454.976 3.779 0 40 JHAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCN(Cc2ccccc2)CC1 22920529 LZRYDNGTJRIJTK-IBGZPJMESA-N 476.543 3.687 0 40 JHAB CCOc1cc(CNCCNCCO)cc(Br)c1OCc1ccc(Cl)cc1 23471900 VYLVBXNSEBXQMJ-UHFFFAOYSA-N 457.796 3.752 0 40 JHAB Nc1c(-c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2C2CCCC2)sc2ncccc12 30822977 AMPUYVDLACABEE-AWEZNQCLSA-N 458.613 3.639 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)cc1 31767331 NWJWFYLIAIOJGW-RUZDIDTESA-N 457.490 3.641 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1ccccc1N1CCOCC1 32124767 JRRSVLNQFALUHX-UHFFFAOYSA-N 459.502 3.571 0 40 JHAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)Cc1csc(NC(=O)c2cccs2)n1 32719526 NVHJXNYHAFYAEA-UHFFFAOYSA-N 455.609 3.698 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(C)CCOc2ccc(C)cc2)c(Br)c1 32770713 RVTMIWWBCRLFBO-UHFFFAOYSA-N 456.358 3.634 0 40 JHAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 33047995 YIHVHYPLVLLOEU-SFHVURJKSA-N 478.661 3.821 0 40 JHAB Cc1ccc2nc(COc3ccc(NC(=O)Nc4ccc5c(c4)OCCO5)cc3)cc(=O)n2c1 33068204 XWGXBQJYBJWGTP-UHFFFAOYSA-N 458.474 3.997 0 40 JHAB O=C(CN1C(=O)N/C(=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O)Nc1ccccc1 34799635 IPBSSSQEFHNGIN-NDENLUEZSA-N 484.468 3.512 0 40 JHAB O=C(Nc1nccs1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C1 40149894 COIVJVDVGKUTCX-SNVBAGLBSA-N 453.895 3.855 0 40 JHAB O=C(/C=C/c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1 41085818 UHBDPGNKKRKIIQ-MDZDMXLPSA-N 492.004 3.829 0 40 JHAB COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54201011 RCINGJDDGKCWCI-HXUWFJFHSA-N 489.391 3.986 0 40 JHAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 57315205 BIRYCZQLCLGBTL-QHCPKHFHSA-N 473.595 3.989 0 40 JHAB CC[C@@H]1CCCCN1C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 57504503 XCSRLUJJJBJETE-QGZVFWFLSA-N 466.929 3.658 0 40 JHAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1 58282178 LNFYPMSOQVPGCU-RDPSFJRHSA-N 468.573 3.569 0 40 JHAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN([C@@H](C)c3nc(-c4ccccc4)no3)CC2)cc1 62595156 BGACLGSIHCDIEV-IBGZPJMESA-N 489.605 3.623 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccc(Cl)cc32)cc1 64986107 LHDGWAVJMAHTNS-QFIPXVFZSA-N 456.951 3.921 0 40 JHAB COC(=O)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1 67245963 QJXWPLBKLATATK-UHFFFAOYSA-N 499.614 3.606 0 40 JHAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccccc1 67291091 TYCLFVVTUFENLC-UHFFFAOYSA-N 459.527 3.929 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCN(Cc3cccnc3)CC2)cc1)c1cc2ccccc2o1 69951030 FINVKGCWXYNTBD-UHFFFAOYSA-N 454.530 3.967 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccccc1 72191528 COSSDZPLDKZWIA-INIZCTEOSA-N 481.578 3.854 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1CC(O)=Nc2c1c(C)nn2-c1ncnc2[nH]cnc12 72405137 WRACADJPJFQQNL-INIZCTEOSA-N 457.473 3.912 0 40 JHAB COc1ccc([C@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 96336041 XMZHUUWTSPSXHM-NZQKXSOJSA-N 467.474 3.514 0 40 JHAB Cn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(Br)ccc21 100825413 USOBAEXREYFJQB-UZYVYHOESA-N 456.431 3.612 0 40 JHAB C[C@@H](NC(=O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)C1CC1 109026235 KOKBYLAQRBEORF-FQRUVTKNSA-N 456.030 3.978 0 40 JHAB O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 206241120 RQCOQKYTAAGNIB-CQSZACIVSA-N 464.425 3.664 0 40 JHAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222672968 SACANSJLNLLQMF-SFHVURJKSA-N 466.559 3.915 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222997979 OAPGKDMEQCKJIS-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1C 223154907 LUGCPGFKEGCCFV-DQEYMECFSA-N 461.635 3.794 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 223644766 BYAYQGXXHZDBJC-JTQLQIEISA-N 468.548 3.851 0 40 JHAB Cc1ccc(-c2noc(CNC(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)cc1 224026375 AKDVNQHMFPAKJJ-UHFFFAOYSA-N 456.568 3.524 0 40 JHAB CC(C)(C)c1ccccc1OCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224416717 BVFYZKHYWLOJLB-UHFFFAOYSA-N 474.623 3.733 0 40 JHAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224666994 PVTQARRKRRRJFE-NRFANRHFSA-N 457.640 3.760 0 40 JHAB Cc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1C 224772156 PQONMWFHIJLFLW-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(OC)cc1 225461126 NBJJRJVSTDRMMC-INIZCTEOSA-N 463.372 3.780 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 225467820 LOSNNZSKASSDDJ-FQEVSTJZSA-N 487.666 3.692 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225509353 SDIBYLUVVYPLCU-FQEVSTJZSA-N 469.607 3.742 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 225542876 NFDFEJLXFQWZIO-IBGZPJMESA-N 494.057 3.665 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225581496 PTQZJYXHTRZDFY-UHFFFAOYSA-N 459.949 3.802 0 40 JHAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CCC[C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)N1 230292633 KBJILIYJHSBCOT-MLCQCVOFSA-N 472.545 3.800 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)sc2c1 257344395 ZXAOUVGJAYVDFF-REWPJTCUSA-N 488.997 3.751 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 408582328 CJVJKWHGZRNJPF-HXUWFJFHSA-N 458.580 3.991 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(NC(=O)N4CCCCC4)cc3)CC2)c1C 408591686 JCNBYRPBXLCGFS-UHFFFAOYSA-N 456.612 3.832 0 40 JHAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)c1 408614626 FOCFUYJTRKWLHZ-IBGZPJMESA-N 461.518 3.583 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408642918 PSGJIWTXPSUICM-XFIUKIKNSA-N 484.552 3.822 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408670442 SKDKZLNYQUFUPL-DLQIGINHSA-N 488.540 3.579 0 40 JHAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3)C(=O)[C@H]2C1 408675200 ALAANOVEYZHBKT-YADHBBJMSA-N 470.529 3.582 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)C2=O)cc1 409022071 IUDUQLIKEULWJN-OEAKJJBVSA-N 485.496 3.804 0 40 JHAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1 409175836 VMSBAJAGZVBJQQ-UHFFFAOYSA-N 471.558 3.504 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(C)=O)cc3)o2)C1=O 409228912 HCUCYWAKRCIIJS-DEDYPNTBSA-N 459.458 3.689 0 40 JHAB CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 409236565 RZUKYYWYXHUNIS-MHWRWJLKSA-N 462.275 3.518 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1 409348870 QQPCWAACIFEXIM-NDENLUEZSA-N 468.531 3.920 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCCn1cccn1 585275019 TZBAADCSIGTULJ-UHFFFAOYSA-N 469.557 3.906 0 40 JHAB CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C](COC(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1 1560411715 DOFRCIUMXODKAI-ZTCOLXNVSA-N 496.584 3.727 0 40 JHAB O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 1328924 OWIRDYAHGXMGGK-UHFFFAOYSA-N 453.608 3.815 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(c2ccccc2F)CC1 1347068 XNRLLUZJXRBBNK-KRWDZBQOSA-N 499.530 3.594 0 40 JHAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(=O)OC)cc2)C1=O 2095254 IQOHSKXEHOWFCV-DHLKQENFSA-N 459.546 3.830 0 40 JHAB biogenic CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1 2270154 NUOCLGYVOXGZAN-UHFFFAOYSA-N 477.502 3.861 0 40 JHAB CCc1cc(=O)oc2cc(OC(=O)[C@H](CC)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2378902 OVELEMIYRNAXLH-SFHVURJKSA-N 463.939 3.980 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)s2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 2494208 SSUMSAYZXLZZLU-UHFFFAOYSA-N 452.945 3.878 0 40 JHAB COc1ccc([C@@H](CNC(=O)COc2ccc(Br)cc2F)N2CCCC2)cc1 3354869 XSRUKFSSWRWBJD-LJQANCHMSA-N 451.336 3.929 0 40 JHAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccncc3)[C@H]2C(=O)N1c1ccc(Br)cc1 6576884 VHGXZBAMWQAXLX-HSALFYBXSA-N 450.292 3.895 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccccc1 8746974 BEOPBZUYPDUVQV-UHFFFAOYSA-N 477.546 3.505 0 40 JHAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1ccc2ccccc2c1 8980706 UQHSBIMBDSJOPM-UHFFFAOYSA-N 483.571 3.733 0 40 JHAB Cc1ccc(OCC(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 9130417 BNZHYYOFKOHFAW-HXUWFJFHSA-N 457.523 3.989 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCOc3ccccc3OC)c2)cc1 9443531 MPYICUILBOIHFT-UHFFFAOYSA-N 456.520 3.912 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1 9463018 FGQQBZJOBOPEEB-NRFANRHFSA-N 480.594 3.707 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 9468129 HTTJQAZGDUWWLN-UHFFFAOYSA-N 479.518 3.714 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc2ccccc2c1 9492333 YEVXRWLVKPEMJL-UHFFFAOYSA-N 473.620 3.881 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2Cc2ccccc2)cc1 9503808 FQCHKHYIOOCCLS-UHFFFAOYSA-N 474.546 3.713 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2ccc(-n3nc(C)cc3C)nn2)sc2c1CCC2 9514491 QIDJXDCQGKEBIX-UHFFFAOYSA-N 457.581 3.737 0 40 JHAB CCN1CCN(c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)cc2)CC1 9515646 CWAJAGHBIFXLEC-AREMUKBSSA-N 456.590 3.808 0 40 JHAB Cc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C 9519334 YVCMJAITTJFRAJ-CQSZACIVSA-N 467.932 3.834 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1 9664458 POYADIVWOTXOCY-UHFFFAOYSA-N 450.944 3.700 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)CC2)cc1 9676655 PXXYWKKHDMTGEZ-CQSZACIVSA-N 487.405 3.739 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)[C@@H](C)Oc1ccccc1 9742358 MNRHAPQXKJRGPR-MRXNPFEDSA-N 456.520 3.911 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2)cc1OC 9845899 SEEJNEQYWKLVCF-UHFFFAOYSA-N 454.548 3.576 0 40 JHAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916297 NMNDLZYDCOGMFP-UHFFFAOYSA-N 483.949 3.888 0 40 JHAB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12 10187691 RRBHOPZAUSFKNI-UHFFFAOYSA-N 472.526 3.838 0 40 JHAB CSCc1nc2sc(C(=O)NCCc3ccc(Br)s3)c(C)c2c(=O)[nH]1 10502690 FENJVOMOTDVPNA-UHFFFAOYSA-N 458.428 3.953 0 40 JHAB C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718637 NXBZBLUFHZLWIU-ZDUSSCGKSA-N 461.531 3.537 0 40 JHAB COCCNC(=O)CSc1ccccc1C(=O)OCc1ccc(F)cc1Br 12256182 FFGJBSQRZZXNOX-UHFFFAOYSA-N 456.333 3.800 0 40 JHAB CC[C@H](SCCS[C@H](CC)C(=O)Nc1nnc(C)s1)C(=O)Nc1nnc(C)s1 12418507 NTUZAOPIFOWCOR-TXEJJXNPSA-N 460.676 3.607 0 40 JHAB CC[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12539899 VPGHJOXRZNPMFR-OAHLLOKOSA-N 451.976 3.962 0 40 JHAB CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)[C@H]1CCc2ccccc21 12562148 APDCGHFKJWICOC-SANMLTNESA-N 475.614 3.957 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1 12681355 WGEWNKRZACJOQT-JOCHJYFZSA-N 492.041 3.700 0 40 JHAB CCOc1ccc(CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 12801941 DVXFCKXZKJPTGH-QFIPXVFZSA-N 464.349 3.818 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12906471 MIBOBNWAHZUDFV-UHFFFAOYSA-N 486.590 3.656 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1C 12934134 LCPVQFQWFFWMGD-UHFFFAOYSA-N 494.495 3.594 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c(C)c1 12981243 BFCYJJPICQMKRH-LJQANCHMSA-N 457.596 3.543 0 40 JHAB CCc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 13037896 JMWJGNMXLXPLHR-MRXNPFEDSA-N 469.529 3.601 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccccc1F 13128001 IWYCSBMJOLPZPB-GOSISDBHSA-N 454.527 3.848 0 40 JHAB CCn1c(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)nc2sc(C)c(C)c2c1=O 13134089 SOYMOKXJBMQXJE-MRXNPFEDSA-N 472.636 3.981 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13506299 LTXWHUZDWDKATB-JOCHJYFZSA-N 482.631 3.763 0 40 JHAB O=C(c1ccc2nsnc2c1)N1CCC[C@H](c2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1 13566090 QPVYLBJIPTYLDH-ZDUSSCGKSA-N 451.577 3.888 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccc(Cl)c(Cl)c2)Oc2ccccc21 13682957 UPCOKTJVYGMFGX-LJQANCHMSA-N 489.446 3.960 0 40 JHAB O=CN1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)[nH]c3ccccc23)CC1 13839189 QYTWTCQWCQQYQA-NDEPHWFRSA-N 478.552 3.681 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)C1 14108350 UKLGVHPOSUBDHH-HYBUGGRVSA-N 496.007 3.999 0 40 JHAB CCOC(=O)c1sc2nc(C)nc(N3CCN([C@@H](C(=O)OC)c4ccc(F)cc4)CC3)c2c1C 14302796 FRZDXENWRIIGPN-LJQANCHMSA-N 486.569 3.660 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)NCCC3=CCCCC3)C(C)C)CC2)cc1 15975088 BHKKTZPGGNQUGJ-XMMPIXPASA-N 489.682 3.543 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(Br)cc2)c(C)c1 20013119 FDFQZZAINOCUQJ-MRXNPFEDSA-N 453.402 3.872 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1Cl 20455947 WSWFWSPKYGJZPT-GOSISDBHSA-N 450.988 3.962 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2Cl)cc1 20460836 PZIXSAHMOILTDB-UHFFFAOYSA-N 484.965 3.892 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Cl 20484380 NCVYLOQGPBMTCH-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB O=C(NCc1ccncc1)c1cn(CCF)c2c(F)c(NCc3ccncc3)c(F)cc2c1=O 20729690 GMUFUBDUQQKHNO-UHFFFAOYSA-N 467.451 3.581 0 40 JHAB Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)NCc4ccc5c(c4)OCO5)sc32)cc1 21972160 HHTHIQGXBGWSRZ-UHFFFAOYSA-N 477.542 3.965 0 40 JHAB CCN1C(=O)/C(=C\c2cn(C)nc2C)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 22532991 HCIJTSMZCHZETL-FRKPEAEDSA-N 452.367 3.966 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1 23968433 SEHJBXYKYMBTMR-VWLOTQADSA-N 455.562 3.591 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OC 24610757 DFTHENZUGUHINM-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB Nc1nc(N)nc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)n1 26493743 WDXAXZVHXCBEEI-UHFFFAOYSA-N 459.366 3.942 0 40 JHAB O=C(CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 28835892 VUWFTJZMPCQEFG-KRWDZBQOSA-N 460.456 3.562 0 40 JHAB O=C(NC1CC1)c1ccc(CN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)C2CC2)cc1 30225392 PEOSXELZZDXWAW-QFIPXVFZSA-N 457.574 3.612 0 40 JHAB COc1cc2ncn(CCC(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)c(=O)c2cc1OC 32092033 BKIRLGODRKQJLK-UHFFFAOYSA-N 494.451 3.951 0 40 JHAB COc1ccc(N(Cc2ccc(C(C)C)cc2)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 32675902 RVUHKLNJZYSREL-JOCHJYFZSA-N 497.617 3.517 0 40 JHAB O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 32754745 AUKWORSECBJHTK-ZZXKWVIFSA-N 459.369 3.918 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2c1[C@H](C)CC2=O 32909164 YWDXVKBYFOPUGN-CQSZACIVSA-N 471.560 3.960 0 40 JHAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(Cl)cc4)c3N)c(C)o2)c1OC 33291796 POWLVRQKFWZLIO-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB O=C(CN1CCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)CC1)Nc1ccccc1Cl 36442649 WPFMOZFVEHQFRU-UHFFFAOYSA-N 490.991 3.520 0 40 JHAB C[C@H](c1ccccc1F)N(C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C1CC1 40070301 LRJYEGGXAFPORN-SJORKVTESA-N 455.555 3.739 0 40 JHAB CCN(CC)CCN(C(=O)Cn1cnc2ccccc2c1=O)c1cccc(Br)c1 40157909 KGWQGWMDYXQBFO-UHFFFAOYSA-N 457.372 3.534 0 40 JHAB COCc1nn2c(nnc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396154 HWJMRPJSVKWBAN-FQEVSTJZSA-N 489.919 3.774 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nc3[nH]ncc3c2=O)cc1 51316460 SIOLNFKRDKSVAS-UHFFFAOYSA-N 465.535 3.637 0 40 JHAB O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 57507298 HOAWEQGTDGCHDB-UHFFFAOYSA-N 462.819 3.946 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 59816973 QNZSDMHJPLMWHR-LALPHHSUSA-N 479.459 3.500 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 67205238 UIEDGMXBPIWLKJ-DEOSSOPVSA-N 483.012 3.896 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)N(C)C2CCCCC2)c(=O)c1CCO 67301281 WLMGIBATBZIIQA-UHFFFAOYSA-N 451.489 3.563 0 40 JHAB COc1ccc(CCNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)cc1OC 71768593 HEJOEHMCERKJON-UHFFFAOYSA-N 496.527 3.974 0 40 JHAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(I)c1OC(C)C 96193453 SPZZEMBWKCDSMT-UHFFFAOYSA-N 498.321 3.741 0 40 JHAB C[C@@H]1CN([C@H](CNC(=O)/C=C/c2ccc3c(c2)OCCO3)c2c(F)cccc2Cl)CCO1 106076431 OMPNGFOAOIJTSR-XUYSBGGMSA-N 460.933 3.842 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3OC(C)C)C2=O)o1 107935946 VZCZSCMQJJNOBG-NVNXTCNLSA-N 493.310 3.717 0 40 JHAB O=C1N/C(=C\c2cc(Br)cc(I)c2O)C(=O)N1c1ccccc1 208531040 PQBAQCIFHNQIPX-QPEQYQDCSA-N 485.075 3.857 0 40 JHAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1S(=O)(=O)N1CCCC1 222904295 QPXYKCPWAWHJRT-CQSZACIVSA-N 479.396 3.834 0 40 JHAB Cc1cccc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224416194 BBYFPTLFWOKFDN-UHFFFAOYSA-N 462.637 3.598 0 40 JHAB Cc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1N1CCCC1=O 224857410 JGWNPSKBWNOEAO-UHFFFAOYSA-N 491.982 3.680 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225006863 GSAXAYHRIABBDJ-WOJBJXKFSA-N 491.629 3.704 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225144699 FHSFLLNUAIQOLR-RTBURBONSA-N 494.057 3.746 0 40 JHAB CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)CC1 225908093 OIPFYXUSQNENIK-QFIPXVFZSA-N 495.697 3.505 0 40 JHAB C[C@@H](NC(=S)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1 225959939 HAMPVGOCKCYTSX-LJQANCHMSA-N 474.634 3.924 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(N4C[C@H](C)O[C@@H](C)C4)nc3)cc2)C1 245225129 NHQXNYBYNMRALI-YRPNKDGESA-N 486.638 3.614 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3cccc(Cl)c3)CC2)CC1 257244307 IKSZHMDUNKFBFD-UHFFFAOYSA-N 488.003 3.945 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)c1 257336940 YQRMZRPYJJTUNC-LJQANCHMSA-N 457.534 3.813 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260727438 JFGIMYFPVDXGPH-GOSISDBHSA-N 494.057 3.610 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)c3ccc(OC)cc3)C2)cc1Cl 260743128 NXAFRVLUCYWUIX-INIZCTEOSA-N 466.987 3.811 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1OC 260801488 ZOORBECRFXWCHZ-AREMUKBSSA-N 482.602 3.847 0 40 JHAB COC(=O)c1c(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCCC2 408549319 XHNQIGDHOJEZBJ-HNNXBMFYSA-N 464.609 3.824 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1 408637849 BHNGXTIURCAXQG-FQEVSTJZSA-N 472.497 3.727 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408638453 CIFJASBFFVHZRQ-YSGRDPCXSA-N 494.931 3.763 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@@H]2C1 408639964 HPPAYNBORGGIHZ-LYZACZEUSA-N 464.493 3.710 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c(C)c1 408673114 WLMTYONYJLHUDD-NUEVYEGOSA-N 472.541 3.964 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 408700035 ACAIDLIFMCWEGG-UHFFFAOYSA-N 456.608 3.804 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC 408923556 FZGRPDQRFUERTP-DLBLZJNESA-N 492.597 3.594 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 409124515 KTHXSMFREQCNNN-HNNXBMFYSA-N 451.976 3.581 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Cl)cc1OC 409236836 GDVWAMKOMQEIKM-VCHYOVAHSA-N 457.914 3.841 0 40 JHAB COc1cccc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c1O[C@@H](C)C(=O)O 409239308 MQFFMGIPGJULQJ-RCEBRVLHSA-N 465.289 3.947 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)c(=O)n1C 643562861 SRTTXEDSHPDVAA-UHFFFAOYSA-N 479.621 3.570 0 40 JHAB O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 668877 JURAQPNZMYVPAP-UHFFFAOYSA-N 485.414 3.950 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c1 914762 OFWCXYHCTXXCSX-OAQYLSRUSA-N 468.575 3.717 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 917069 MJJLINATNZLYSR-UHFFFAOYSA-N 498.582 3.776 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCCC2)cc1 918030 KSXRQMQXXDRJPH-UHFFFAOYSA-N 484.574 3.847 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3Cl)cc2c1 918395 UHTICHJNIGUXKN-GOSISDBHSA-N 462.955 3.560 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 931892 HVRQBLRREOZRLG-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB O=C(c1cc2ccccc2cc1OC[C@@H](O)CN1C(=O)c2ccccc2C1=O)N1CCCCC1 1000334 TVNBLNWIWAMNBR-FQEVSTJZSA-N 458.514 3.502 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1C 1325696 LANYNKZFKGIAPS-UHFFFAOYSA-N 462.579 3.654 0 40 JHAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3cccnc3)n2N)c(Br)c1 2349060 ZSHYTDKNZVAJRD-UHFFFAOYSA-N 498.204 3.618 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cn(-c2ccccc2)nc1-c1cccs1 3170761 CVIHGJCDPICPBE-UHFFFAOYSA-N 494.598 3.874 0 40 JHAB O=S(=O)(c1ccc(F)c(F)c1)N(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)c(F)c1 3261584 WMHJZFWZRMIZMB-UHFFFAOYSA-N 489.424 3.556 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2)c1 3431643 KMUPLMOQFNARBM-KRWDZBQOSA-N 450.516 3.622 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 3448129 NPAZGXWODJOCLR-JOCHJYFZSA-N 470.591 3.520 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 3615154 IBCUYSXQQVCTAP-UHFFFAOYSA-N 462.877 3.940 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(=O)sc3c2)cc1 3653968 PXKRVMIIORIANE-UHFFFAOYSA-N 456.501 3.684 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1F 6501130 ZHNNIGATDBWVPV-FQEVSTJZSA-N 468.533 3.641 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N[C@@]2(/C=C/c3ccccc3)CC(=O)N(C3CCCCC3)C2=O)cc1 8382924 LJFKHSPXELENJM-QHLVILHISA-N 481.618 3.893 0 40 JHAB C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc(-n2ccnc2)cc1 8725534 MQMQKUMFURWQGG-KRWDZBQOSA-N 458.609 3.528 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2cccs2)c(C)c1 9005040 MVDRAEKEFNJHJC-GOSISDBHSA-N 450.607 3.562 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)Nc4cccc(N5CCCC5=O)c4)c(=O)c3s2)cc1 9112512 ZAMONHKZINXYQR-UHFFFAOYSA-N 474.542 3.899 0 40 JHAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)cc1 9126196 CDRNPWQTAIYNNL-UHFFFAOYSA-N 490.969 3.828 0 40 JHAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2CC(=O)NC[C@H]2CCCO2)CC1 9219084 GKBCDCKJSYORKE-QGZVFWFLSA-N 486.663 3.714 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@@H](C)C(=O)Nc1nccs1 9264087 YDTYIDIMCAYILB-NSHDSACASA-N 450.977 3.708 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CCC(C(=O)OC)CC3)nc3ccccc32)cc1 9492543 HUAHJUYMDUYZKG-UHFFFAOYSA-N 453.564 3.928 0 40 JHAB Cc1ccccc1Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Br)cc2)n(C)c1=O 9519005 WWZQSHPIQQYZHF-UHFFFAOYSA-N 480.366 3.558 0 40 JHAB C[C@H](NC(=O)CSc1nnc(NC[C@@H]2CCCO2)s1)c1ccc(Br)cc1 9548605 PHBSBZAEAZNSND-FZMZJTMJSA-N 457.419 3.861 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1 9575368 YTHMJMQVMKWPHI-NRFANRHFSA-N 486.663 3.780 0 40 JHAB C[C@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)OCCO2 9581780 ZDNALFPFZPIKLK-INIZCTEOSA-N 488.587 3.601 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9634007 XSJCCSWZWCXKKE-NRFANRHFSA-N 453.454 3.687 0 40 JHAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br 9641341 IJRNHMATGCOHJC-UHFFFAOYSA-N 468.354 3.967 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1OCC(=O)N1CCCCC1 9713760 DYKVIHALIXTCSJ-UHFFFAOYSA-N 465.550 3.856 0 40 JHAB O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)Nc1ccc(OCCc2ccccc2)cc1 9907288 BXHBFTLDYBDXRU-UHFFFAOYSA-N 491.563 3.751 0 40 JHAB CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 9971997 OMYKCJOBSFWFPJ-UHFFFAOYSA-N 463.603 3.860 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)C1=O 10031205 DOQNXXBELGAKID-AREMUKBSSA-N 490.585 3.754 0 40 JHAB CCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1 10253257 PFKGKSHSHMJOMX-UHFFFAOYSA-N 478.039 3.943 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1 10260957 UYHOJLJWPVQPIM-IBGZPJMESA-N 469.611 3.683 0 40 JHAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c(C)c1 10622715 MLNBQVZVJKWOJS-UHFFFAOYSA-N 452.508 3.611 0 40 JHAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4cccc(C(C)=O)c4)CC3)ccc2c1 11123214 FEWBTSQGGVWYQC-UHFFFAOYSA-N 480.586 3.768 0 40 JHAB CCN(CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2cc3c(cc2s1)OCO3 12140879 SJYCKRSRSXDAJT-UHFFFAOYSA-N 494.573 3.667 0 40 JHAB O=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1 12323265 IYIOIVDSORIPLJ-UHFFFAOYSA-N 469.570 3.968 0 40 JHAB CCc1cccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)c1 12415309 MALSRHFHIDRBHF-UHFFFAOYSA-N 478.534 3.834 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1C[C@H](O)CN1CCCC1 12525280 XXRQZRXGTQDFHR-IFMALSPDSA-N 452.624 3.717 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cn3)c2C)cc1 12534422 JBAGCIWHEOAVBT-UHFFFAOYSA-N 485.635 3.708 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)[C@H]2c2cccs2)cc1 12678732 NXDQOIAOFABTHX-CJAUYULYSA-N 490.537 3.908 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccco1 12720803 JLHRZRGZFCGVHG-FQEVSTJZSA-N 475.545 3.730 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1 12748940 UURSPNVFLNLDJN-XVNBXDOJSA-N 471.362 3.675 0 40 JHAB COc1cc(CNC(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc(OC)c1OC 12755576 JVSRZJGYLCVSGQ-UHFFFAOYSA-N 484.416 3.564 0 40 JHAB Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1 12771118 HTPBBLKISDAZIM-HSZRJFAPSA-N 456.477 3.880 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(C)ccc4nc3C)CC2)cc1OCC 12900447 JKKOSBCLXBMPRD-UHFFFAOYSA-N 497.617 3.796 0 40 JHAB O=C(COc1ccc2ccccc2c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13118120 HYULPORJMILCEZ-UHFFFAOYSA-N 474.948 3.767 0 40 JHAB Brc1cc2c(cc1CSc1nnc(N3CCOCC3)n1Cc1ccccc1)OCO2 13127928 WKIDPXNYZARJCP-UHFFFAOYSA-N 489.395 3.947 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccc5ccccc45)CC3)cc21 13178935 GBHMWWQOMDDZCJ-UHFFFAOYSA-N 473.504 3.974 0 40 JHAB COCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1 13471383 UYKWWWBGNUBPCF-VHXPQNKSSA-N 473.620 3.506 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cccc(OC)c1OC)N1CCN(c2ccccc2)CC1 13504191 NDDAHTNLXXODGO-QFIPXVFZSA-N 450.587 3.747 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506987 AEQFMIHOKFVFOI-XMMPIXPASA-N 463.509 3.982 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 13802023 YFKMXANDSJDYKY-YMFQVDJJSA-N 452.601 3.983 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)Cc3cccc4cccnc34)cc2)C1 14019801 IHYRTFZVICFWNO-RTBURBONSA-N 495.601 3.626 0 40 JHAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)c1 14797626 HXGPCHOJONLQBB-UHFFFAOYSA-N 469.545 3.914 0 40 JHAB COc1ccc(Cn2c(S[C@H](C)C(=O)Nc3c(C)nn(C)c3C)nc3ccccc3c2=O)cc1 15752971 VEBZRVBKPVERCI-QGZVFWFLSA-N 477.590 3.923 0 40 JHAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2s1 16637231 QHPCTHAGJKVSJR-UHFFFAOYSA-N 456.549 3.933 0 40 JHAB Cc1ccc(S(=O)(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCCCC2)cc1 16957258 IUDKQTJESIZPJJ-GFMRDNFCSA-N 477.011 3.811 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19220791 SSAAXZVTNIBVFF-VWLOTQADSA-N 487.583 3.989 0 40 JHAB CCOC(=O)[C@@H]1CCc2sc3ncnc(SCC(=O)NC(=O)Nc4ccccc4)c3c21 19797248 XMNOMEJBXMYBOY-CYBMUJFWSA-N 456.549 3.725 0 40 JHAB CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(Cl)c3)N2C1=O 20182468 OOBYHFVYXGCQDP-IBGZPJMESA-N 498.008 3.977 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 20482223 HIIZGYVIMYFYOD-HUUCEWRRSA-N 454.976 3.698 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccc(OC)cc1 21267063 LWZYKRZEMOSZMH-OPHCTWKRSA-N 491.588 3.774 0 40 JHAB COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)c1 23157914 FUPTTWWZXCHQSM-HXUWFJFHSA-N 453.543 3.864 0 40 JHAB CC(C)(Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 23227519 UYDCOEMFAFEIDG-UHFFFAOYSA-N 474.476 3.535 0 40 JHAB CCOc1ccccc1N1CCN(CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)CC1 23381696 LLYOLLHIPHJUSK-HHHXNRCGSA-N 458.562 3.785 0 40 JHAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(OCc2cn3ccccc3n2)cc1 23596825 HCJOFYOFPPOPID-JOCHJYFZSA-N 462.575 3.778 0 40 JHAB Cc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 23967836 ZDYTZAJXGJBLGT-UHFFFAOYSA-N 451.548 3.694 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c2ccccc2)cc1 23968306 OFQDXPDWKATOSK-OZXSUGGESA-N 475.570 3.746 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C(=O)Nc1cc(C)on1)c1ccccc1 24837845 MCKSJMSYOVNCGG-NRFANRHFSA-N 468.583 3.969 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 25819700 DEKDODJLBBYQQW-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB Nc1ccccc1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1 35325789 IXDWTFLYMQGKAW-UHFFFAOYSA-N 469.588 3.693 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 38755922 IQMNEDABILCUFD-UHFFFAOYSA-N 487.965 3.769 0 40 JHAB COC(=O)CN(C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1C 40150666 JKSLWELUQUOUND-UHFFFAOYSA-N 453.545 3.701 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357938 XNOSXEGGQWVPEP-UHFFFAOYSA-N 467.884 3.651 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCCC[C@H]1C(=O)N1CCCC1 58136940 GONQVPAPEQWFEM-QFIPXVFZSA-N 473.570 3.552 0 40 JHAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(F)c1 72341504 LUMKISJXMMFDDE-FQEVSTJZSA-N 459.522 3.717 0 40 JHAB COc1cc(C(=O)OCC(=O)c2ccc(F)cc2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 89424180 ROJLJDCOBDYNFB-UHFFFAOYSA-N 477.444 3.679 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(CC(=O)N2CCCCCC2)CC1 95401228 KPOAEODWPYSLFG-INIZCTEOSA-N 474.955 3.706 0 40 JHAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1C(=O)NC1CCCC1 95541004 JZAKFKVNSOKAEU-UHFFFAOYSA-N 475.515 3.534 0 40 JHAB COc1ccc(-c2n[nH]cc2[C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1 96116638 BIHCPASWYDMXNX-JLTOFOAXSA-N 469.567 3.892 0 40 JHAB COc1cc([C@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc(Cl)cc2)c(OC)c2c1OCO2 96336009 WUZLSOXTZFEBAT-LAUBAEHRSA-N 485.876 3.879 0 40 JHAB CS(=O)(=O)[C@@](Br)(I)C(=O)c1ccc(Cl)cc1Cl 96518528 HZHSKMPCWDZVNW-VIFPVBQESA-N 471.925 3.704 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 100399242 YGCTVPQCRPGDFU-RYAAQBTLSA-N 476.916 3.610 0 40 JHAB O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Cl)cc1 100664167 FDJGPBBZRXGNHB-GHPWRHCUSA-N 461.901 3.937 0 40 JHAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 102321303 NUTWIDNIBJSNDR-KKUMJFAQSA-N 475.836 3.762 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccccc2)cc1OC 113936080 ZCGHAJLDMXSUEL-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB Cc1oc2cc3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C 208176564 HEJIFLLJXSJXHE-ZWKOTPCHSA-N 458.514 3.815 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222642293 FSJVOCJGZPULIX-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223679887 LFXWHDXGNVZRFZ-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223803876 XZZLSUHNCSYBMO-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 224021365 BDWXXWPGXQUVDW-UHFFFAOYSA-N 483.005 3.833 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccccc1C 224560805 QQRMONZACHPHHW-UHFFFAOYSA-N 450.560 3.928 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 224832934 YQPKJFPTCZQNMJ-HSZRJFAPSA-N 461.603 3.673 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21 225085173 ZJCBDSPCFPCRGY-UHFFFAOYSA-N 474.391 3.794 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@@H](CC(=O)O)c1cccc(Cl)c1 225230839 IQRBDGDCFQKYHX-KRWDZBQOSA-N 498.026 3.636 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)CC(C)(C)c1ccccc1 225617749 FOADVYONJIEKQI-HXUWFJFHSA-N 488.650 3.521 0 40 JHAB COc1cccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccccc3OC(C)C)CC2)c1 257214829 CNOJVRRPHOFQHE-VTZPFEBOSA-N 498.620 3.970 0 40 JHAB O=C(CCn1nc(O)ccc1=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257237523 HGXBWYCKTHMGBB-QGZVFWFLSA-N 461.444 3.502 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NC[C@H](C)c1ccccc1)O2 260841681 BNNSGIMAJLAIGG-CYFREDJKSA-N 450.560 3.871 0 40 JHAB O=C(O)c1ccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1 408550586 IDUFMBAXWXKEGG-DEDYPNTBSA-N 466.515 3.623 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 408606183 OAVLTLAVAJCEDP-UHFFFAOYSA-N 456.520 3.912 0 40 JHAB 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)c1cccs1 408651128 MZTCUDGEJZONEF-MVDTXMJBSA-N 466.946 3.695 0 40 JHAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408666196 XEUODKDKGLWUBC-UHFFFAOYSA-N 482.533 3.993 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)CC1=O 408673470 WXCHFBTYAGYERU-PZKPASOESA-N 460.530 3.879 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2Br)C1 408713755 SOTJKNDAEAQKNN-CYBMUJFWSA-N 471.348 3.636 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)N[C@@H]1c1ccc(OC)cc1OC 408987196 FAAKMVIZUOFDJW-JOCHJYFZSA-N 469.563 3.913 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(C)cc2)cc1 409054699 BBLYAFJAVKIZRR-LMOLPZMTSA-O 493.381 3.782 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1 409410849 RDWCPSHJCVFUAP-SFHVURJKSA-N 487.603 3.589 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCn4nc(C)cc4C)c3)C2)cc1 585274163 WWKOIBOCGJOCLW-MHZLTWQESA-N 465.594 3.530 0 40 JHAB NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cccc(Nc2ncccn2)c1 619033358 SXOCGAGPLMFDDH-UHFFFAOYSA-N 467.529 3.927 0 40 JHAB C[C@H]1CCCCN1C(=O)CN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643588196 DRPONPXAGYVOPF-QFIPXVFZSA-N 455.643 3.781 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2cccc(C(F)(F)F)c2)cc1 894090 CQUMTFDIUOQUPU-UHFFFAOYSA-N 463.481 3.921 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1 1371550 HOBQIGZAMAOITD-UHFFFAOYSA-N 452.530 3.650 0 40 JHAB CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 2099016 LWQSBNAXPHFNGO-LYWOYCCESA-N 477.561 3.677 0 40 JHAB biogenic COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2345357 QOZYDMKHNIYGMZ-OXQOHEQNSA-N 453.878 3.957 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(F)cc4F)cc3C2=O)cc1 3293999 YYJIHXJOHQQLHI-UHFFFAOYSA-N 480.423 3.960 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cs1 3406495 APVPCRQFDDRHLZ-XTXLJPNXSA-N 485.587 3.650 0 40 JHAB CCCCOP(=O)(OCCCC)[C@@H](C(=O)OCC)[C@H](CC(=O)OCC)C(=O)OCC 4691833 XYVXSOAHUVDNBQ-FUHWJXTLSA-N 452.481 3.877 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@@H](C)N3)sc2c1CC[C@@H](C)C2 8454497 WZXJYSAKOXTCJJ-CKYFFXLPSA-N 453.515 3.904 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccccc1C(=O)c1ccccc1 8710461 UNYXUOUPYYVPBP-UHFFFAOYSA-N 481.599 3.828 0 40 JHAB COc1ccc([C@H](C)Nc2nc(CN3CCOCC3)nc3sc(C(=O)O)c(C)c23)cc1F 8718258 DPPOFGSXHSIJLV-ZDUSSCGKSA-N 460.531 3.851 0 40 JHAB COc1ccc(Br)cc1CN(C)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 8719347 NTJHDBLDPFCWEG-HNNXBMFYSA-N 498.443 3.603 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 8726653 GYOJFDWLOREZTO-MRXNPFEDSA-N 451.552 3.711 0 40 JHAB C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8877092 JFNMDBVMRGQXAH-XHSDSOJGSA-N 480.948 3.510 0 40 JHAB biogenic COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc(OC)c1OC 9281678 CQAAMAZQGHTOEG-GOSISDBHSA-N 465.487 3.729 0 40 JHAB O=C(c1ccc(Cl)cc1Cl)N(CCS(=O)(=O)N1CCCCC1)Cc1ccccn1 9305349 SXBJBUAFBXYECI-UHFFFAOYSA-N 456.395 3.847 0 40 JHAB COc1cccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)c1 9382503 JAVSFORBKCKFKC-GOSISDBHSA-N 463.563 3.812 0 40 JHAB Cc1csc(CC(=O)N2CCN(C(=O)CCCSc3nc4ccccc4s3)CC2)n1 9385946 PIUCLINDPHUVSX-UHFFFAOYSA-N 460.650 3.847 0 40 JHAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1c(F)cc(F)c(Cl)c1F 9493909 ICNGXEOBXXQOEM-UHFFFAOYSA-N 468.906 3.733 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9549110 FOQUEPMZDVHGDM-UHFFFAOYSA-N 493.567 3.949 0 40 JHAB C[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)N1CC(=O)Nc2ccccc21 9606658 LZBHSNUYENIDAX-HNNXBMFYSA-N 482.997 3.987 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O 9670203 UCPDLWQJMFDZDH-UHFFFAOYSA-N 492.557 3.983 0 40 JHAB CN(C)CCCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(F)cc(F)cc2s1 9707973 PWMDOSDPGUYUQO-UHFFFAOYSA-N 453.536 3.577 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)cc2)CC1 9910223 VDPGSPAVEBDJDG-UHFFFAOYSA-N 497.448 3.828 0 40 JHAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ccc2c1 9941067 JHYZHLMMTUKXHT-UHFFFAOYSA-N 474.529 3.844 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1ncc(C(F)(F)F)cc1Cl 9956735 BPIZAWUGLKMRIE-UHFFFAOYSA-N 483.752 3.684 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC(c3c[nH]c4ccccc34)CC2)sc(C(N)=O)c1C 10140374 LKKWKAZXHLNNDU-UHFFFAOYSA-N 468.579 3.632 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H]2CCCN2c2ncnc3ccccc23)ccc1C 11247686 SYCBZCLCVQOJAV-NRFANRHFSA-N 467.595 3.576 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(C)cc2C)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415350 YGADBTSPZRZKSH-UHFFFAOYSA-N 478.534 3.888 0 40 JHAB Cc1cccc(C)c1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12486012 VXLKKXDTYPNDPY-NVQXNPDNSA-N 489.572 3.696 0 40 JHAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12486999 XEROMQUGHAASNN-RUZDIDTESA-N 489.503 3.828 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 12508046 CTCBDKCGOIWPHA-UHFFFAOYSA-N 469.519 3.715 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)c(C)c1 12774435 BRBLUNUYEXSLKM-UHFFFAOYSA-N 452.580 3.588 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)C(C)C)c1 12781645 LHZJCRYMFZAYGD-VXKWHMMOSA-N 461.990 3.531 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)c1C 13027388 VTVYZJGOYBHWLR-YQQQUEKLSA-N 476.664 3.904 0 40 JHAB C[C@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)[C@@H]1C 13059136 UCZSISXMKINUAK-BKSPAHHJSA-N 475.699 3.982 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)C1 13115555 IOMSCYBVXGWVKX-QKLQHJQFSA-N 456.612 3.617 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498465 WTPNTSIZNKDSHS-HSZRJFAPSA-N 452.603 3.774 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1OCc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 13527049 GZDRDBSKVNYCAI-IEBWSBKVSA-N 494.009 3.890 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714630 HDDOKJVZKMHNJZ-FQEVSTJZSA-N 463.987 3.759 0 40 JHAB CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1 14921045 JGXCPHUZFMAUPC-VLECTGLKSA-N 464.949 3.881 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 15999270 MIZHYXVCKPFOEU-BREDGVMVSA-N 460.292 3.564 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCCSc4ccccc43)CC2)c1 16680343 DHSULNFOGLBNJM-UHFFFAOYSA-N 458.605 3.819 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16846881 RMHCCLAULPWXAC-UHFFFAOYSA-N 481.521 3.929 0 40 JHAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2c(F)cccc2Cl)c1 17026681 AUATUKPZZAKLBQ-UHFFFAOYSA-N 471.945 3.936 0 40 JHAB CCCCN1C(=O)N(CCCC)[C@@H]2OC(C3O[C@@H]4[C@@H](O3)N(CCCC)C(=O)N4CCCC)O[C@@H]21 18067564 KRZRVHPJWDIBFT-LBZTZSLCSA-N 482.622 3.712 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccc(Cl)cc2)Oc2ccc(Cl)cc21 20491705 MNPLTHVSKSBIDX-GOSISDBHSA-N 475.419 3.570 0 40 JHAB Cc1ccccc1N1C(=O)c2ccccc2N[C@H]1COc1ccccc1C(=O)N1CCOCC1 21085602 WTMBLNDMRWOQNM-RUZDIDTESA-N 457.530 3.945 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)cc1 22271576 ZRLLOEXYLWSWJK-QHCPKHFHSA-N 484.574 3.631 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22696860 HYRBYVWXHXCAKH-RUZDIDTESA-N 451.542 3.942 0 40 JHAB Cc1ccc(-c2csc3nc(CN4CCN(CC(=O)Nc5cccc(F)c5)CC4)[nH]c(=O)c23)s1 22785678 FAFJIZMGXFOVBZ-UHFFFAOYSA-N 497.621 3.917 0 40 JHAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23844703 BXABUPVJHWQIKR-UHFFFAOYSA-N 474.605 3.565 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 24612380 UEMAUGVTWFXCHO-LJQANCHMSA-N 471.623 3.704 0 40 JHAB CN(Cc1ccc(Br)cc1)C(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 24746837 GLKGNHSGPZWTCY-UHFFFAOYSA-N 487.394 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O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 10187094 BCPDQLPIHWTLJW-MRXNPFEDSA-N 497.067 3.513 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 10285581 ATCAQTSFCAFFKW-UHFFFAOYSA-N 454.548 3.871 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 10448675 BDFJJVFFWCGVEY-UHFFFAOYSA-N 464.893 3.840 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1ncnc2c1nnn2Cc1ccccc1F 11758523 IFUXVNOISZQQAO-UHFFFAOYSA-N 458.906 3.802 0 40 JHAB CCn1c(CSc2nnc(-c3ccncc3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12547618 OYHPTHCZXCHATI-UHFFFAOYSA-N 484.607 3.968 0 40 JHAB O=C(Nc1ccccc1N1CCCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12562022 KKNWEWQCYKBVSI-UHFFFAOYSA-N 499.633 3.878 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CSCc3nc(N)nc(Nc4ccc(C)cc4)n3)n2)cc1 12610156 BVCZHHQAISUFBG-UHFFFAOYSA-N 460.571 3.758 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nn1-c1cccc(C(F)(F)F)c1 12683829 OMAOMKJSILEEJP-LJQANCHMSA-N 456.468 3.564 0 40 JHAB CCOc1cc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)ccc1OCCOc1ccccc1 12689768 FPNMHVHEPRYKRZ-ZRDIBKRKSA-N 474.561 3.695 0 40 JHAB CC(C)CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cc2C1=O 12739034 BAZRKXYLBCSFTC-UHFFFAOYSA-N 486.366 3.802 0 40 JHAB O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12880754 INLDJNDIJGEXFN-NEPJUHHUSA-N 489.343 3.865 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C[C@@H]1Sc2ccccc2NC1=O 12900695 FXNFQZXWMNINKJ-KRWDZBQOSA-N 451.470 3.996 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccc(C)cc3)CC2)c1 12915569 WGAIAHSOTHCLSW-UHFFFAOYSA-N 486.615 3.887 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@H](C)C(=O)NCc1ccco1 12919382 DAIGPGDNQNVSAN-SJKOYZFVSA-N 473.378 3.686 0 40 JHAB O=C([C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 12925599 XMFXKVYIZJPYNE-IBGZPJMESA-N 495.601 3.548 0 40 JHAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 13007549 INMLWFLBHPXYCR-UHFFFAOYSA-N 474.671 3.745 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c3c(nc4ccccc24)CCC3)NC(=O)N[C@@H]1c1cccs1 13149979 IGDHEMDUKFAYHZ-JOCHJYFZSA-N 477.542 3.813 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498594 FYWLFFOYMZBOEW-VWLOTQADSA-N 490.608 3.878 0 40 JHAB COc1ccccc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2OC)CC1 13504828 PWXNNAHOZDOBCN-AREMUKBSSA-N 488.567 3.789 0 40 JHAB CC[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714973 LSUMFFIKNIXMCF-BWAMLYQTSA-N 476.042 3.742 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)N(CC)CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716747 ASFHFXBBTVJDHX-JOCHJYFZSA-N 459.612 3.969 0 40 JHAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccc(C)cc3C)n2CC)s1 13956241 WLFNVLKGORUIEK-AWEZNQCLSA-N 473.628 3.629 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C(C)C)CC2)cc1 13961113 XVZJXODONOPBNG-UHFFFAOYSA-N 481.622 3.653 0 40 JHAB CC[C@@H](OC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCC1)C(=O)Nc1cc(C)on1 14679792 AWULDGGYARMWDG-QGZVFWFLSA-N 459.499 3.703 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1Cl 15019031 AUHADSXGQJYZMN-AWEZNQCLSA-N 471.970 3.994 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019044 PBTJAWRCWZFOAF-MRXNPFEDSA-N 451.552 3.649 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccc(Cl)cc4)nc3)CC2)cc1 15863933 WNCUQSCUFNCDNN-UHFFFAOYSA-N 483.977 3.733 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 17779452 RDVLWBORXLQKOC-XDZVQPMWSA-N 493.519 3.659 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21)Nc1ccc(Cl)c(Cl)c1 18162409 JSOILPXPWOPUOV-JKSUJKDBSA-N 497.136 3.688 0 40 JHAB CCCn1c(SCC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)n[nH]c1=O 18524056 VEOJMJGUSIDIBE-IBGZPJMESA-N 465.579 3.512 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(Br)cc1 18826564 GLUXJZKWADIGEE-UHFFFAOYSA-N 482.781 3.706 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)C[C@@H](C)c2ccccc2)CC1 18835122 FRQFIPJIQTUWHV-OAQYLSRUSA-N 486.682 3.991 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20011509 QXXMXTGQBOBBCK-UHFFFAOYSA-N 482.602 3.828 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1OC 20022347 NJRKELMKLVSXQA-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)N(c1ccccc1)S(C)(=O)=O 20529117 FHWAYSCOCYSDSF-MOPGFXCFSA-N 465.575 3.971 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(C)C 21333683 ZMPWEXARECRAKV-CQLKWFSRSA-N 485.650 3.692 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccccc1 22537928 WVBAVWKTVFXZGV-QGZVFWFLSA-N 456.539 3.846 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 22748810 QLJPVJBAJDUKAZ-MFUBYVTQSA-N 490.581 3.650 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1OC 22767434 STPQMKYBCJBPBT-OAQYLSRUSA-N 458.605 3.843 0 40 JHAB COc1ccccc1CN1CCN([C@@H](CC(C)C)c2nnnn2Cc2ccc(F)cc2)CC1 22929237 KBMDEDDVJXUQHI-QHCPKHFHSA-N 452.578 3.774 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23818190 VLNSBMNFNMGPRN-OAHLLOKOSA-N 455.864 3.926 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c(OC)cc1Cl 24609063 OLIAQQQMXOCFDO-UHFFFAOYSA-N 466.987 3.846 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCc2ncc(-c3ccccc3)o2)NC(=O)N[C@@H]1c1ccc(C)o1 24970036 JJKNGYCSNOMLSN-HSZRJFAPSA-N 479.489 3.590 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1c1ccc(OC)cc1 27336723 AKSCSISZHRKIAB-DHLKQENFSA-N 476.577 3.821 0 40 JHAB COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1 27976752 JEWHFBFCCZFLLE-UHFFFAOYSA-N 463.515 3.819 0 40 JHAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 27989588 UYSWTDIPMOHADI-MRXNPFEDSA-N 494.338 3.524 0 40 JHAB O=C(O)[C@@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31809485 OUDBMHSUTCCIMZ-XMMPIXPASA-N 480.952 3.783 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 32109810 STDJKDRAZNZMHR-UHFFFAOYSA-N 493.025 3.641 0 40 JHAB COc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1S(=O)(=O)N1CCCCC1 32668826 VSNVYOZQGDGXOA-UHFFFAOYSA-N 458.580 3.557 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OCCC(C)C)cc3)C2=O)cc1 32814460 BAODHNGXZGOLPZ-AREMUKBSSA-N 481.549 3.694 0 40 JHAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cs1 32957472 ABGSTJKVZAPNCN-UHFFFAOYSA-N 490.541 3.849 0 40 JHAB Cc1ccccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1 33087694 ANILDTPKTHDQHS-UHFFFAOYSA-N 471.604 3.603 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)n([C@@H]4CCS(=O)(=O)C4)n3)CC2)c1 33325748 FPFDCOYYRWVPSU-XMMPIXPASA-N 492.645 3.797 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1 33415752 XBCAKNHCKRANLB-UHFFFAOYSA-N 461.950 3.794 0 40 JHAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O 33767320 GNIKNLIZRWWDNO-VVBXCHJUSA-N 483.384 3.522 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccc(F)cc3)C2=O)o1 34848687 WEYLNFYMADRFOO-UNOMPAQXSA-N 480.448 3.886 0 40 JHAB C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1)c1ccccc1 35485287 KQYNNEFXSOOTEY-VHEIIQRDSA-N 466.585 3.787 0 40 JHAB biogenic CSc1ncccc1C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 38638121 VYHNOCJHOCHYGE-QFIPXVFZSA-N 494.592 3.965 0 40 JHAB O=S(=O)(c1ccc(F)cc1F)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 38908197 ANPIGTDVLQVHNO-UHFFFAOYSA-N 482.556 3.869 0 40 JHAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)N[C@H](C)CCc3ccccc3)c2=O)c1 57492659 CXVIVXJMFGAACF-LJQANCHMSA-N 461.587 3.968 0 40 JHAB Cc1ccc(-n2cnnc2SCC(=O)N(C)C2CCN(CCc3ccncc3)CC2)cc1Cl 62613702 IMHYQQYFWHNFKY-UHFFFAOYSA-N 485.057 3.882 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1Cl 64985361 FQEVTJYATTYTEG-NRFANRHFSA-N 458.923 3.944 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1 67322737 ZJQBQSISSABNFI-UHFFFAOYSA-N 462.293 3.571 0 40 JHAB CCc1cccc(C)c1NC(=O)CN1C(=O)N[C@@H](c2ccc(SC)cc2)C2=C1COC2=O 71326856 XNJOWBWPUPVAEP-QFIPXVFZSA-N 451.548 3.795 0 40 JHAB COCCn1nc([C@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)n(C2CC2)c1=O 77150680 KDMCKUUNVVIZLM-SFHVURJKSA-N 473.017 3.898 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)Nc2nccs2)cc1 80357887 XYLIEIGGHYJXNS-QRQCRPRQSA-N 496.589 3.853 0 40 JHAB biogenic CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CC(=O)Nc5ccccc54)n12)CCCC3 100386211 IZFAJYQTLYPYRC-UHFFFAOYSA-N 478.603 3.858 0 40 JHAB O=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 103100314 YMNROANXGIHCTN-BRWVUGGUSA-N 469.003 3.823 0 40 JHAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223487842 YJPRNICMQCWSJM-JOCHJYFZSA-N 493.629 3.725 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223744027 YNGGUMBWCXDHFS-PKTZIBPZSA-N 478.574 3.585 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 224062947 QMLYKGCTCIWUDG-IBGZPJMESA-N 491.629 3.541 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1Cl 225608867 NYOUWJLTOOZNIZ-NSHDSACASA-N 479.049 3.741 0 40 JHAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C)c1ccccc1 225675065 AEVOFHXJNMSYTJ-HNNXBMFYSA-N 467.572 3.892 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 225799516 WRQVRTHFFGOUCL-OAQYLSRUSA-N 492.582 3.941 0 40 JHAB COc1cc(-c2nc3sc(=Cc4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc(OC)c1OC 254482535 OMGUXTQXXBCEAH-UHFFFAOYSA-N 451.548 3.689 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCN(C)C[C@@H](Cc2ccc3ncccc3c2)C1 257245439 IPNRMWVYWUJILH-OAQYLSRUSA-N 471.561 3.752 0 40 JHAB CN1CCN(C(=O)c2cccc(-c3c[nH]nc3[C@@H]3CCCN(CCOCc4ccccc4)C3)c2)CC1 257256666 KMKGEBMDMMNXGG-AREMUKBSSA-N 487.648 3.861 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccccc2)cc1OC 260793129 KDQAANJLNRFYHM-IBGZPJMESA-N 468.575 3.819 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1 408615602 RDJHAGBFHIWNAV-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 408652277 GDXPPSHYEKCQPX-INIZCTEOSA-N 459.340 3.909 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)cc1 408662922 OEOOBCGQMCTQFN-MRXNPFEDSA-N 485.496 3.798 0 40 JHAB COc1cc([C@H]2CC(=O)Oc3cc(C)n(C)c(=O)c32)ccc1OCCc1ccc2c(c1)CCO2 524731176 MMVCNRBDMVSSCL-HXUWFJFHSA-N 461.514 3.700 0 40 JHAB biogenic CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(/C=C/c4ccc(Cl)cc4Cl)nn23)C1 1505838467 XLILJERYGNBULC-HOSRBBHYSA-N 458.396 3.802 0 40 JHAB COc1ccc(C(=O)N2CC[C@@]3(CCc4nc(-c5ccccc5)cc(=O)n4CC3)C2)c(OC)c1 1565555933 JPJOCPTZXYWPCV-HHHXNRCGSA-N 459.546 3.796 0 40 JHAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(F)cc3)c2=O)=N1 635463 QEJRPDHZVAMYOV-OLROSQPISA-N 456.564 3.635 0 40 JHAB O=[N+]([O-])C(=C(n1nnc2ccccc21)n1nnc2ccccc21)/C(Cl)=C(\Cl)Br 1883410 MDHLZXXCSFAQHL-FYWRMAATSA-N 481.097 3.986 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1ccccc1Cl 2140748 BCDVGQWAFOOXQT-IRXDYDNUSA-N 483.977 3.562 0 40 JHAB biogenic Cn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1 2189388 AINBUNZEFGEQMM-UHFFFAOYSA-N 456.578 3.526 0 40 JHAB CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 2379623 QKYXDPIEZUHQJQ-FQEVSTJZSA-N 455.532 3.561 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccc2c(c1)CCC2 2651001 FKASRQANJBEWFD-UHFFFAOYSA-N 456.545 3.833 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1 2660861 XSXZCZVEEOKIHZ-UHFFFAOYSA-N 451.264 3.971 0 40 JHAB O=c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2nc1Cc1ccccc1 2678505 OQZOGCMHEDBHNK-ULJHMMPZSA-N 489.560 3.502 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)cc1OC 2691434 RAPJPCWRQIEBTP-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 3261185 XLLJHKYGJXLJTH-MRXNPFEDSA-N 464.305 3.581 0 40 JHAB aggregator CCC(C)(C)NC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)N2CCc3ccccc32)c1 3262608 OZVIMANZPWHTRQ-VAWYXSNFSA-N 458.580 3.773 0 40 JHAB COc1ccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 3331708 AWZGVEAWUNXABX-UHFFFAOYSA-N 473.938 3.518 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCC(=O)NC[C@H](c2ccccc2)N(C)C)c2ccccc2)cc1 3457636 LEIARAFEQIUUQY-RUZDIDTESA-N 465.619 4.000 0 40 JHAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1ccc(Cl)cc1 3481684 PRBGOMDDLFIIAM-UHFFFAOYSA-N 485.389 3.641 0 40 JHAB c1ccc(-n2ncc3c(N4CCN(c5ccccn5)CC4)nc(N4CCCCCC4)nc32)cc1 4327125 DLUBJJOBCXTABR-UHFFFAOYSA-N 454.582 3.918 0 40 JHAB aggregator CCOC(=O)C1=NN(C(=O)CCCc2ccccc2)[C@@](O)(c2ccc(Br)cc2)C1 6545869 OPHGXKKBWNRWSH-QFIPXVFZSA-N 459.340 3.769 0 40 JHAB Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c(C)c1 8994648 AHWTYFLWWCLHTC-UHFFFAOYSA-N 458.562 3.809 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1ccco1)CC2 9306668 FJMORSMKNOHGKF-VWLOTQADSA-N 481.524 3.800 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@H]1c1ccc(Cl)cc1 9361222 FCRLCZIVFMGQAD-HXUWFJFHSA-N 450.922 3.920 0 40 JHAB COc1cccc(C(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4cc(C)ccc4N23)c1 9423573 JWFDDJDRUOIUDR-XLWYRUSESA-N 486.568 3.641 0 40 JHAB O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(I)cc2)N1 9434843 LOPWSGZSJRDTSP-ZSOIEALJSA-N 499.102 3.813 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c1C(=O)N1CCOCC1 9493769 DMHITLDTXVAQRP-LJQANCHMSA-N 493.585 3.776 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)NC1CCCC1 9516200 MNCKWBRQLMTKBS-KRWDZBQOSA-N 468.579 3.593 0 40 JHAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc(Cl)cc1 9519688 FBLWHRSVTSIEMD-UHFFFAOYSA-N 473.982 3.720 0 40 JHAB CCOc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1 9569062 RZVQZRDBTROKMU-UHFFFAOYSA-N 469.954 3.807 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)CCC4)c12 9592538 AUDPSSXVGRHOBZ-LJQANCHMSA-N 450.564 3.718 0 40 JHAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCc3ccccc3)c2=O)cc1 9598993 KWSPSKRUKNOXQU-UHFFFAOYSA-N 463.559 3.546 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9605987 HZLGFFYGVHVLIR-UHFFFAOYSA-N 485.616 3.941 0 40 JHAB O=C(Cc1c(Cl)cccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9631813 ARYNCMRLMZYIRK-UHFFFAOYSA-N 498.432 3.796 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4ccc(Br)cc4c3C)CC2)cc1 9632637 JPGCDINUNKXDRD-UHFFFAOYSA-N 477.380 3.959 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 9699520 ZZDRTEVEUHMORW-QHCPKHFHSA-N 452.532 3.989 0 40 JHAB CCC[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cn1nnc2ccccc2c1=O 9715712 GRCDERZLTOXLGN-JOCHJYFZSA-N 452.518 3.918 0 40 JHAB CCc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9747778 OZZHKSNCMYDRGY-FQEVSTJZSA-N 478.014 3.591 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1cccc(C)c1 9833401 NUEANPUBMZNKGM-UHFFFAOYSA-N 465.579 3.523 0 40 JHAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)N1CCN(c2ccccn2)CC1 10036673 DXUGNGICAPOWJI-UHFFFAOYSA-N 488.592 3.833 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cccnc3Oc3ccccc3)CC2)c(F)c1 10379720 NUKLAJLXTMTLFV-UHFFFAOYSA-N 477.492 3.721 0 40 JHAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(Br)cc1 10537189 GNMUHAXSKHTGMF-UHFFFAOYSA-N 482.356 3.727 0 40 JHAB CCN(CC)[C@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccc(OC)c1 10917369 HARFUUMQTYQJHM-XMMPIXPASA-N 455.574 3.886 0 40 JHAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1OC 11169515 ZYROPBYJUNXFPD-OAHLLOKOSA-N 454.523 3.823 0 40 JHAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)c1 12140769 KUBUNXCPJUVUBR-UHFFFAOYSA-N 486.459 3.635 0 40 JHAB CCCn1c(N2CCN(C(=O)c3cccc(F)c3)CC2)nc2sc3c(c2c1=O)CCCC3 12390694 OJCQVKHLFKKQLW-UHFFFAOYSA-N 454.571 3.848 0 40 JHAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1 12526501 WAUWEEOJUXXNPY-ZDUSSCGKSA-N 472.489 3.537 0 40 JHAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12567980 NHLQYKFNKJDJDE-UHFFFAOYSA-N 470.497 3.736 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC[C@H](c1ccco1)N1CCCCC1 12794790 WDYKSKNMGRNCJK-HSZRJFAPSA-N 473.639 3.730 0 40 JHAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O 12814475 HJIUNWQVHBGXOV-HDXNIUOXSA-N 493.391 3.555 0 40 JHAB C[C@H]1CCc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12909295 CVAFPTUKJSAYTR-SFHVURJKSA-N 470.591 3.617 0 40 JHAB Cc1cccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c1 13001670 HAZHMAVTMRTRHQ-UHFFFAOYSA-N 464.378 3.946 0 40 JHAB COc1ccc2oc(=O)c(-c3ccc(OCC(=O)N[C@H](CO)Cc4ccccc4)cc3)cc2c1 13732973 NBSLWJZZOKXYPB-NRFANRHFSA-N 459.498 3.567 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 14184901 AFRNKXSCDXQGHB-HFZDXXHNSA-N 459.477 3.760 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 14257371 PXDINKREOZIIAX-YJADQXIJSA-N 494.638 3.837 0 40 JHAB C[C@@H](C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)n1c(=O)oc2ccccc21 14367646 UHPMSSCLCFHSCW-HNNXBMFYSA-N 450.520 3.754 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 14370368 XTVCNSXRGJWICH-GOSISDBHSA-N 454.548 3.777 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)cc2)cc1C 15529178 ILGSMOFMKHZACY-UHFFFAOYSA-N 458.561 3.760 0 40 JHAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCCOc2ccc(Cl)cc2)n1C 15859252 PWZWXRZWDTVAGO-UHFFFAOYSA-N 455.971 3.855 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1C 16350031 VIYPETQIRYWTOZ-UHFFFAOYSA-N 470.422 3.580 0 40 JHAB COc1ccc(NC(=O)Cn2nc(-c3ccccc3OC)n(-n3cccc3)c2=S)cc1OC 16778197 GOCGMBHIAUWHFJ-UHFFFAOYSA-N 465.535 3.858 0 40 JHAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4cc(Cl)cc(Cl)c4)nnc3[nH]c2=O)cc1 16838814 CQZKKVPDUJRYIT-UHFFFAOYSA-N 475.361 3.749 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1OC 16840375 MVPXLNQHMXUAAE-UHFFFAOYSA-N 478.480 3.977 0 40 JHAB COc1cc(OC)cc(-c2noc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)n2)c1 16842778 RYDNSGSBZFRVLW-UHFFFAOYSA-N 457.490 3.895 0 40 JHAB CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 17044941 SKMDVYIUSMYINZ-HBFSDRIKSA-N 460.575 3.859 0 40 JHAB biogenic COC(=O)CN1C(CCN2CCOCC2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 19707376 DHAFBYZCCBTVEW-QHCPKHFHSA-N 472.383 3.779 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 20019772 URGKUXAAADTPHS-LJQANCHMSA-N 468.575 3.772 0 40 JHAB COc1cccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc(OC)cc4OC)c3n2)c1 21663722 LZIXAAWCYZGDHS-UHFFFAOYSA-N 484.512 3.981 0 40 JHAB CCCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc21 22532222 YAUICJMFWNJKBA-GFCCVEGCSA-N 452.989 3.866 0 40 JHAB Cc1cc(C)n(Cc2ccc(-c3nc4c5c(ncn4n3)Oc3n[nH]c(C)c3[C@@H]5c3cnn(C)c3)cc2)n1 22750484 YALLJCRQWVWVRM-NRFANRHFSA-N 492.547 3.704 0 40 JHAB Cc1cccc(NC(=O)CN2CCN([C@@H](C)C(=O)Nc3ccc(Br)cc3)CC2)c1C 22799250 HTEUPSYWYDOYQD-SFHVURJKSA-N 473.415 3.649 0 40 JHAB CNc1nn(CC(=O)Nc2cc(C)ccc2OC)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125506 QDEBDQHFDGZLEG-UHFFFAOYSA-N 467.917 3.833 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 23262639 FHZSCKXRWSZVIW-UHFFFAOYSA-N 498.557 3.622 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N(C)CCOc4ccccc4C)CC3)cccc2c1 23446668 DMNWXGMYCMXGQX-UHFFFAOYSA-N 481.618 3.790 0 40 JHAB Cc1nc(CN2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@@H](C)C5)CC2)cs1 24528774 GAAIIYKRQPDKQB-QGZVFWFLSA-N 498.722 3.735 0 40 JHAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OC 27563726 FYGKQMWMQBKKQL-SFHVURJKSA-N 470.327 3.985 0 40 JHAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NC(=O)Nc1ccccc1 29145134 OBKZUCCGFALJPW-HUUCEWRRSA-N 456.547 3.858 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3cccc4cccnc34)CC2)c(C)c1 32077065 ISQWCSLKLMWFGG-UHFFFAOYSA-N 465.619 3.920 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 32727346 QGKIYBDYVJIECQ-OAQYLSRUSA-N 482.581 3.910 0 40 JHAB Cc1c(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)c(=O)n(-c2ccccc2)n1C 32796366 GYOTYPXKSJIREZ-UHFFFAOYSA-N 456.481 3.852 0 40 JHAB CCOc1ccccc1NC(=O)Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O 35425063 POGHIEMQGRCARU-UHFFFAOYSA-N 455.474 3.874 0 40 JHAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1csc(-c2ncccn2)n1 40146541 DLGSIMGTEBNYNS-UHFFFAOYSA-N 459.487 3.511 0 40 JHAB COc1ccc(CCNC(=O)CN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)cc1OC 54360647 CRRNRNBRCKLAHM-UNOMPAQXSA-N 460.939 3.752 0 40 JHAB CCCCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2ccsc2c1=O 57426370 MUFSLKIGNFVTMQ-UHFFFAOYSA-N 472.636 3.708 0 40 JHAB COc1ccc(-c2n[nH]cc2[C@H]2CC(c3c(O)[nH]c(=O)sc3=O)=Nc3ccccc3N2)cc1 71785010 OWIKYCJXOOODFK-QGZVFWFLSA-N 461.503 3.579 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 96129596 BAEHVPUBEMATDF-DEOSSOPVSA-N 476.581 3.569 0 40 JHAB CC(C)n1nc(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)c2ccccc2c1=O 96585626 JURLKXDZOOXMEJ-CPNJWEJPSA-N 480.521 3.583 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O 102529602 WUCNTZOCOIZTND-JBCWSRLPSA-N 463.759 3.793 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2 222536453 WCCNZLFWDBNMHO-DEOSSOPVSA-N 476.548 3.916 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223202872 ZNYRVEFGVUPRCB-JOCHJYFZSA-N 491.629 3.622 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 223349284 LHDUMFDYLGMDGR-QHCPKHFHSA-N 487.622 3.895 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)cc1OC 223926855 VLJGHLYZGWTUSG-UHFFFAOYSA-N 498.601 3.955 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(OC)cc1 223933046 OZZVTLRZUGVXFX-INIZCTEOSA-N 463.372 3.780 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224173831 KRAWTXSEDAYVPP-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB C[C@H](C(=O)Nc1ccc(Br)cc1F)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224483809 DAOSWQFRAQYNSD-SECBINFHSA-N 451.264 3.660 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 224655823 OIEKRKNAHRERTA-NRFANRHFSA-N 499.677 3.881 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccccc32)cc1 225038213 HOSAVBQCTGVQKT-NRFANRHFSA-N 495.582 3.503 0 40 JHAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)cc2)c1C 225212989 GPOGGKHBSZMUOW-DQEYMECFSA-N 493.633 3.908 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 225473195 CWVAFPHRZUHKKU-RDPSFJRHSA-N 487.666 3.737 0 40 JHAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225493328 MNMUWEHTVKAVSQ-UHFFFAOYSA-N 492.960 3.588 0 40 JHAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1 225889113 OQJIFELUSFTPRL-WOJBJXKFSA-N 467.687 3.980 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccc(C)c1)Cc1ccccc1 226045492 UGZNXGNBZKJHBU-UHFFFAOYSA-N 452.576 3.819 0 40 JHAB Cc1cccc(C(=O)Nc2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)c1 408526256 BGKZSASYWJNXKA-UHFFFAOYSA-N 455.562 3.764 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Br)cc2F)cc1C 408625360 SFZHFCSAWIRDIC-LBPRGKRZSA-N 459.337 3.601 0 40 JHAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cccc(OCC(=O)O)c2)C(=O)O)n[nH]1 408631902 NBSAJCYLJGSKAL-PXNMLYILSA-N 461.883 3.815 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)CC1=O 408655430 HBSQTSKVIOZQNH-MCEIDBOGSA-N 490.556 3.969 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1 408656334 NIUMLPADOIRHMN-INIZCTEOSA-N 459.340 3.909 0 40 JHAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1C 408659958 UDASBPSEHGFGBS-CQSZACIVSA-N 463.303 3.740 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 409156153 SGGOYVPIRTWZHT-OAQYLSRUSA-N 495.605 3.850 0 40 JHAB C[C@H](NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1cccc(NC(=O)Cc2ccccc2F)c1 519959077 HXFJPASJFOCBTP-AWEZNQCLSA-N 460.465 3.773 0 40 JHAB O=C(c1cccc(F)c1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccs1)C[C@@H]2c1ccccc1 585106958 MGELOIQUMMQEAC-RCZVLFRGSA-N 450.535 3.925 0 40 JHAB COc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCCn1ccnc1 585271878 PMNBDMTZBUZGDZ-AREMUKBSSA-N 451.567 3.767 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)COc2ccccc2)Cc2cc(F)c(F)cc21 643581333 LQJHIRQETTZHLD-UHFFFAOYSA-N 459.537 3.841 0 40 JHAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1C 1224579 GVOVINTWWSTCLF-OAQYLSRUSA-N 479.602 3.929 0 40 JHAB CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2133641 ZIVZJOWPSQQQRQ-RCDICMHDSA-N 478.501 3.512 0 40 JHAB biogenic COc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc(OC)c1 2403335 WHYJRFMNWDCKRI-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1OC 3345949 KHBFMPUFHHMHNS-IBGZPJMESA-N 478.501 3.900 0 40 JHAB CCn1c(SCC(=O)c2cc(C)c(C)cc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6143019 WAAKVHVVZOQKDC-UHFFFAOYSA-N 487.647 3.977 0 40 JHAB Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 8584099 BWFMJJZTNSLSBR-GOSISDBHSA-N 484.603 3.520 0 40 JHAB Cc1csc2nc(COC(=O)c3ccccc3NC(=O)COc3ccccc3F)cc(=O)n12 8607061 KRKDVJRSDMXDLT-UHFFFAOYSA-N 467.478 3.578 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1OC 8680890 LXSYZZFQRBBJQK-UHFFFAOYSA-N 472.538 3.524 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8704165 BJILCMJQRVRZFQ-UHFFFAOYSA-N 486.597 3.745 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 8726473 MICSIPYMUWIOJV-UHFFFAOYSA-N 484.965 3.593 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)CSc1nc(C)cc(C)n1 8882836 WJKBVVOIXKJIQY-UHFFFAOYSA-N 465.597 3.804 0 40 JHAB Cc1cc(C(=O)CSc2nnnn2-c2cccc(F)c2)c(C)n1Cc1ccc2c(c1)OCO2 8883992 KBGMJSQAIBSZGO-UHFFFAOYSA-N 465.510 3.972 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cc(C)cc(C)c2)cc1 8994764 XYOKZTQKLBVOJD-UHFFFAOYSA-N 474.561 3.775 0 40 JHAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1C 9076626 QIRKPBOOACOJHT-MHZLTWQESA-N 459.546 3.624 0 40 JHAB CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccccc1-c1ccccc1 9120635 WWLGULJNVDYDBI-UHFFFAOYSA-N 494.617 3.857 0 40 JHAB CCCCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 9191163 MNCFQBUPOREBGA-GOSISDBHSA-N 473.595 3.545 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2)cc1Br 9236545 ZAFDDTLQMOFHQN-SJORKVTESA-N 460.357 3.755 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2OC)cc1Br 9237822 OZHCGWVPSMHUGQ-ZWKOTPCHSA-N 490.383 3.764 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)o1 9412563 HESWZFHGYGDHPY-HNNXBMFYSA-N 456.524 3.561 0 40 JHAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1C 9426797 QYOIFFBXZHLBGZ-UHFFFAOYSA-N 479.484 3.503 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9446140 UQYIOZHOUOLSCX-RTBURBONSA-N 485.631 3.773 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/c1nc2sc3c(c2c(=O)[nH]1)CCCC3 9508147 GYXBOOACQIHLKM-NNNHXZLVSA-N 465.000 3.552 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)C1 9607077 KDUPSJMGWRDGGV-XMSQKQJNSA-N 470.591 3.856 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)nn1 9650634 SEOKBEPZBIPGHD-UHFFFAOYSA-N 457.577 3.617 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 9663257 MWLTUDYZJZLQKJ-IBGZPJMESA-N 497.979 3.798 0 40 JHAB COc1ccc2c(c1)c(CC(=O)NCC(=O)N1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 9678256 VIFGZVKAXNQNMP-UHFFFAOYSA-N 467.953 3.581 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(Cl)cc1C 9761622 LOJRYNKKZOMGAK-UHFFFAOYSA-N 476.938 3.756 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1[S@](C)=O)c1ccccc1 9816287 YCCDRHYTULPUNI-UGAOPGRHSA-N 464.543 3.711 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10295684 YAGYLXVZISUVCO-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 11067561 YCIIPBQPRHYQQE-CYBMUJFWSA-N 482.890 3.993 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)ccc21 12180451 HVRGQDDLOBQBSQ-UHFFFAOYSA-N 452.598 3.605 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)ccc1Br 12289716 FHXFMPJJHMXBEI-UHFFFAOYSA-N 455.374 3.852 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)Cc2cnc(-c3c(Cl)cccc3Cl)s2)cc1 12321993 LJLFXPPYRIQRSL-UHFFFAOYSA-N 456.376 3.623 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 12515655 MVTFVFKJKOERMK-MRXNPFEDSA-N 483.546 3.554 0 40 JHAB Cc1ccc(-n2c(S[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)nnc2N2CCCC2)cc1 12548595 RUFWXNVVSLBKMX-QGZVFWFLSA-N 485.635 3.911 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl 12632138 OHYORIVPMNBGGL-OAHLLOKOSA-N 460.007 3.991 0 40 JHAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)COc1ccc(Br)cc1Br 12730903 JNFMYRFFDUXJOL-UHFFFAOYSA-N 487.173 3.547 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4cc(Cl)ccc4s3)CC2)cc1 12757921 LJCSCQRQXAISKF-UHFFFAOYSA-N 498.051 3.584 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)CCC(=O)c4ccc5c(c4)OCCCO5)CC3)n2)cc1 12767564 ZQHCFGIIGRGYGX-UHFFFAOYSA-N 490.560 3.514 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12790643 QLMDOCXZXFANSV-UHFFFAOYSA-N 492.576 3.722 0 40 JHAB O=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12909841 AYUGZRDTTAGGAN-GOSISDBHSA-N 483.417 3.517 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)n(C)c3=S)CC2)cc1 13071858 BQCBJTFECVWGPM-UHFFFAOYSA-N 471.652 3.705 0 40 JHAB CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1 13134708 GLWISMAHTOTUCZ-GOSISDBHSA-N 453.882 3.903 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13150846 DICGDMIAILACPI-HSZRJFAPSA-N 480.565 3.845 0 40 JHAB Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1 13525142 HIMHBVGZJRGTHB-QFIPXVFZSA-N 490.556 3.718 0 40 JHAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)CC1 14200464 RTUNZXITMCQTEB-UHFFFAOYSA-N 473.916 3.739 0 40 JHAB CCCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(Cl)cc1Cl 15143997 FUCPRUJCDANBEL-UHFFFAOYSA-N 481.336 3.721 0 40 JHAB O=C(NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C1c2ccccc2Oc2ccccc21 16041747 SSBCVXDAJYUKNR-DLBZAZTESA-N 457.555 3.606 0 40 JHAB biogenic CCOc1ccc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)cc1OCC 16047730 SEGHLKPDGZSHBW-UHFFFAOYSA-N 491.547 3.759 0 40 JHAB COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 18225202 CWLXXHGSDHAMAM-UHFFFAOYSA-N 476.485 3.994 0 40 JHAB C[C@H](C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1)N1C(=O)c2ccccc2C1=O 19854711 XLJWDUQENLBQQP-GOSISDBHSA-N 451.526 3.585 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)Cc2ccccc2)cc1OC 20011246 JRUBQDCVYNCXEW-UHFFFAOYSA-N 476.501 3.812 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 20019763 NWTZYFSENYMYFV-IBGZPJMESA-N 468.575 3.772 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 20560196 HZMKIRHBZXVFOT-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB CCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc(C(F)(F)F)ccc21 22236923 ZHNDYYCXKYZBQV-UHFFFAOYSA-N 487.478 3.727 0 40 JHAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)c(OC)c1 22929940 YFMPISZPQVUIGY-SANMLTNESA-N 476.625 3.583 0 40 JHAB COc1cccc(CNC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)c1 23126330 MINHLSWGCAGSGZ-UHFFFAOYSA-N 495.333 3.653 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1OC 23989317 QBMMXOBGZOYPDS-UHFFFAOYSA-N 475.574 3.729 0 40 JHAB O=C(Nn1cnc2ccccc21)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 24484022 BMWAMGNMCHUCJU-DEOSSOPVSA-N 470.554 3.849 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)CCC(=O)c4cccs4)CC3)n2)cc1 24823394 GKKGBDSMGWJEEL-UHFFFAOYSA-N 452.580 3.846 0 40 JHAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)N(CCc1ccccc1)Cc1cccs1 24978840 HPFBWSHMNKYVKY-UHFFFAOYSA-N 492.645 3.769 0 40 JHAB Cc1sc2nc(CN3CCN(C[C@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C 25229400 HPUSREDQHCVTOK-JXFKEZNVSA-N 491.057 3.511 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1OC 26119964 OQYIMJFNROVOME-UHFFFAOYSA-N 492.663 3.963 0 40 JHAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCOCC2)cc1 28288236 PIDQLCPTUMQEOF-IBGZPJMESA-N 471.351 3.667 0 40 JHAB COc1ccc(-c2csc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)N2CCCCC2)cc1 32073971 CJGCULSPBSXBRR-UHFFFAOYSA-N 475.570 3.902 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 32341285 FLDJWBLOOYSALX-SFHVURJKSA-N 453.029 3.790 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c3cc(OC)ccc3n(C)c2c1=O 33141821 GISDIXDIWJFJIF-UHFFFAOYSA-N 464.547 3.850 0 40 JHAB O=C(Nc1cccc(Br)c1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325478 SHWSUKSFDBMUQV-AWEZNQCLSA-N 466.382 3.986 0 40 JHAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)C(C)C)cc1 33668803 FFCHQSFUNOOCCU-NRFANRHFSA-N 467.595 3.990 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 33936993 ZVOYFYAXOHBKMT-GGAORHGYSA-N 466.586 3.598 0 40 JHAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38754991 FBGVRUGJNPVJKQ-UHFFFAOYSA-N 481.412 3.947 0 40 JHAB Cc1ccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)cc1 41077256 XEUVRXLRFVLLHG-UHFFFAOYSA-N 481.892 3.932 0 40 JHAB CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)Cc2csc(NC(=O)c3ccccc3)n2)C1 48286268 GKUBFDVETNKHRH-MRXNPFEDSA-N 458.584 3.701 0 40 JHAB COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c(OC)c1 57316731 UADYEQNQMHGBAG-UHFFFAOYSA-N 491.894 3.751 0 40 JHAB CCCC[C@H](NC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)Nc1cccc(N2CCCC2)c1 58194932 FYXIAIVZQMJDHX-URXFXBBRSA-N 483.657 3.828 0 40 JHAB CN(C)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1 67291453 AGSXWUISZDSRAA-UHFFFAOYSA-N 467.570 3.676 0 40 JHAB Cc1ccc(Oc2cccc(C(=O)N3CCN(c4cc(Nc5ccccn5)nc(C)n4)CC3)c2)nn1 90607929 ISYJEPFAEYMBHG-UHFFFAOYSA-N 482.548 3.777 0 40 JHAB Cc1cc(SCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)nc2ccccc12 96494765 FDMZDRFPFOHEBL-XDHOZWIPSA-N 464.572 3.883 0 40 JHAB COCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N/c1ccccc1 100778037 UYKWWWBGNUBPCF-WCWDXBQESA-N 473.620 3.506 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)cc1Cl 139120669 XJITVUAHTJONOY-QWHCGFSZSA-N 464.353 3.910 0 40 JHAB CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@H]2CCCC[C@H]21)C(=O)OCC 166412386 ZNAYHAPFFQRGES-IFPLKCGESA-N 458.599 3.599 0 40 JHAB in-vitro Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCC(=O)NCC(N)=O)cc1 199420471 SUSYCHWODGFAAC-HHHXNRCGSA-N 466.541 3.680 0 40 JHAB COC(=O)c1cn(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c2ccccc12 222640730 BHOJMHQVFYEJDP-KRWDZBQOSA-N 474.966 3.964 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 222668746 GERHPDHNVCBHMN-IBGZPJMESA-N 450.560 3.864 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccc(C)c3)cc2)cc1 222704080 PQRTUYJYXMINGL-UHFFFAOYSA-N 454.548 3.890 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222762011 BODBLHVVFXSCJF-NRFANRHFSA-N 487.666 3.710 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc3ccccc3c2)cc1I 222772904 RNUHQIXTALZPJU-UHFFFAOYSA-N 453.301 3.932 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 222881734 ZARBKOMSRNSXSK-DEOSSOPVSA-N 474.557 3.743 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223015753 BFHOLRRZNQWVAN-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1NC(=O)C(C)C 223245814 RKRFVFQNRHXUQL-UHFFFAOYSA-N 460.581 3.874 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223273489 HCLWXJXNOKHHNB-SFHVURJKSA-N 467.541 3.536 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223622695 IANAHKODZOERML-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223709497 TXAGYETXAOBKDF-VXKWHMMOSA-N 465.531 3.664 0 40 JHAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)s2)cc1 224592449 YKWWFKBMUYHDMO-UHFFFAOYSA-N 493.010 3.907 0 40 JHAB CN(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(=O)(=O)c1ccc2ccccc2c1 224687022 CCEOISWMLBCDSL-UHFFFAOYSA-N 465.619 3.763 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)c(OC)c1 224712370 AJDBXMKOIMFMIX-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1 224712872 PDVDTCYMDUBGFH-NRFANRHFSA-N 485.650 3.627 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccccc2)c1 224726070 QBRVMNJDQDLNHV-UHFFFAOYSA-N 478.636 3.691 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(-n2ccnc2C)cc1 224868257 HBNPNKWFRXJZJB-UHFFFAOYSA-N 496.633 3.613 0 40 JHAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCC3)n2)cc1 225930479 XMFKTGQYLXGCEN-UHFFFAOYSA-N 453.597 3.513 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)CCc3ccc(S(=O)(=O)N(C)C)cc3)c2)cs1 226051069 HDQMMENXILPGFS-UHFFFAOYSA-N 474.608 3.682 0 40 JHAB CN(C)c1cc([C@@H]2CCCN2C(=O)C2(C)CCN(C(=O)Cc3ccccc3F)CC2)ccn1 257250194 JLLHTZIXGPROCW-QFIPXVFZSA-N 452.574 3.822 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260811048 MNKPYVICZKITCL-PBHICJAKSA-N 454.976 3.779 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 408584195 MWWYRULMZPKAPO-UHFFFAOYSA-N 465.959 3.537 0 40 JHAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 408610128 UYMZKUVTGYLMQZ-UHFFFAOYSA-N 456.520 3.912 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c1 408614658 FZSLPOQOHKMKQY-SFHVURJKSA-N 461.493 3.756 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408649764 LMJPGGPAEJYKKA-HDICACEKSA-N 452.894 3.540 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1C 408658526 JPERBHSUJGJTBV-SXSPYAJSSA-N 458.514 3.718 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cc4ccccc4)cc3)c3c(nc2n(C)c1=O)-c1ccccc1[C@@H]3O 408986863 PQXKKNVUNKWDRG-SANMLTNESA-N 461.521 3.952 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccccc1 409144568 KNUPHXSHLUBCGC-FQEVSTJZSA-N 497.592 3.593 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CC3)cc2)cc1 504619901 IGFVFBJHCDCWIS-RTBURBONSA-N 499.633 3.890 0 40 JHAB COC(=O)C[C@H](c1ccc(OC)cc1OC)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731453 YRGXAKPQQXMXJR-JOCHJYFZSA-N 479.529 3.616 0 40 JHAB biogenic COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccc(O)cc23)c2oc(C)cc(=O)c2O)cc1 1547139074 JHZJDKPOMZCURT-NRFANRHFSA-N 462.502 3.730 0 40 JHAB biogenic COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 927627 DHOMHLUDGHZKOW-UHFFFAOYSA-N 496.571 3.783 0 40 JHAB O=C(Cc1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)CC1 1325043 IDVDCHHKVXEGDZ-UHFFFAOYSA-N 497.386 3.818 0 40 JHAB COc1ccc(CCNc2cnn(C34C[C@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 2433662 DYUGNECLEKFVCV-PHBHNISSSA-N 487.984 3.949 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2cc(F)ccc2F)cs1 2628804 KDMUAIRVLFFELI-IBGZPJMESA-N 463.531 3.803 0 40 JHAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(OC)cc3c2=O)cc1 2688492 XGAQNFQKAZCDAU-UHFFFAOYSA-N 486.480 3.617 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3375464 IABMCKQDLPAJGE-UHFFFAOYSA-N 490.585 3.952 0 40 JHAB CN(C)S(=O)(=O)c1cccc(-c2nnc(SC[C@@H]3CCCO3)n2-c2ccc(F)cc2)c1 3398910 HRXGAYQQANGBSY-SFHVURJKSA-N 462.572 3.595 0 40 JHAB C[C@H]1CCc2c(sc3nc(S[C@H](C)C(=O)NC(N)=O)n(CCc4ccccc4)c(=O)c23)C1 3460495 YQBDCNQUQYFFND-UONOGXRCSA-N 470.620 3.501 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 3515643 KXJFBZJZFBNJAP-UHFFFAOYSA-N 493.585 3.853 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6147586 USQGONSOPQHZGZ-UHFFFAOYSA-N 462.531 3.503 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 6195315 MJIONCNPJIPRPU-UHFFFAOYSA-N 457.571 3.979 0 40 JHAB Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1F 8654586 TVGHFPDPQWJAGF-UHFFFAOYSA-N 466.380 3.963 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc4c(c3)OCCO4)c2)cc1 8686935 KJYSPYUWORROTO-UHFFFAOYSA-N 484.530 3.918 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3c(F)cccc3F)cs2)c1 8850251 VSBNBLUPTVSIMK-UHFFFAOYSA-N 490.557 3.969 0 40 JHAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccc(Br)cc2)o1 9056920 QDIYQLDMBLMARX-KRWDZBQOSA-N 466.295 3.644 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccccc2Cl)CC1 9063251 DNUBRXJNYQAGNK-UHFFFAOYSA-N 462.015 3.975 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1OCC 9120482 HJTIWGZCODKLAZ-UHFFFAOYSA-N 487.512 3.979 0 40 JHAB O=S1(=O)CC[C@@H](N(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1 9169745 QJXFCJQKDIQKGJ-GLUAQAMUSA-N 493.691 3.511 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1coc2ccccc2c1=O)OCC3 9253176 PRPDNSCHLASGFL-XMMPIXPASA-N 489.915 3.585 0 40 JHAB O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1 9299686 WGOZGLWOMICCLV-UHFFFAOYSA-N 469.339 3.573 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@H](c1ccccc1)c1nccn1C 9367214 ZCGXBLSXZCXBIC-XMMPIXPASA-N 491.979 3.998 0 40 JHAB Cn1c(=O)c2c(SCc3ccc(Br)cc3)nc(CC(C)(C)C)nc2n(C)c1=O 9382359 RNFMOINXIWOQEM-UHFFFAOYSA-N 463.401 3.671 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)CC1 9513213 KMXPOUBXWHFOPR-HXUWFJFHSA-N 491.660 3.989 0 40 JHAB CCCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21 9615005 UWFGJGVAGFWPSV-YQQAZPJKSA-N 452.646 3.517 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9684021 FNJQHCRMSYIFME-UHFFFAOYSA-N 489.648 3.857 0 40 JHAB Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O 9981889 JVGMOAAFSHNRIP-UHFFFAOYSA-N 471.542 3.903 0 40 JHAB Cc1ccccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 10278833 DSXGLQHLILLQMQ-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 11546892 LFZDBWBEOKSPNH-LJQANCHMSA-N 468.561 3.723 0 40 JHAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)s2)c(OC)c1 12080606 KJNVDJPQJNJKSG-UHFFFAOYSA-N 472.548 3.741 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)NCc1cccc(Cl)c1 12108500 QTISETHHZHBBKE-GOSISDBHSA-N 450.008 3.509 0 40 JHAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 12563733 KHWJPDJIYPXVPX-FQEVSTJZSA-N 463.456 3.804 0 40 JHAB COc1ccc([C@H](NCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2ccccc2)cc1 12771169 IRGHQJJHKQQCRZ-ZEQKJWHPSA-N 464.587 3.595 0 40 JHAB O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 12774107 YIAAICBNVPSUEB-UHFFFAOYSA-N 472.950 3.885 0 40 JHAB Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cs1 12801856 OTZCQTMAAWEMAD-FQEVSTJZSA-N 485.587 3.682 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)C1=O 12808392 KMUOAZKMIMQCRX-IADCTJSHSA-N 499.567 3.715 0 40 JHAB COCCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12876481 UEFKXNFQVAIIFW-DFBJGRDBSA-N 496.405 3.998 0 40 JHAB biogenic CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCN(C(=O)c2cccs2)CC1 12976653 RFWUXJOHOYRRMG-UHFFFAOYSA-N 488.631 3.597 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13029434 JUEQCBYCFWMAHW-HFZDXXHNSA-N 475.593 3.547 0 40 JHAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036826 QEEDDLVITMFGDB-UHFFFAOYSA-N 489.539 3.797 0 40 JHAB CCCCn1c(N)c(N(CCC)C(=O)CCCOc2ccc(C(C)(C)C)cc2)c(=O)[nH]c1=O 13041698 MANSVYWFSRAIDQ-UHFFFAOYSA-N 458.603 3.819 0 40 JHAB COc1ccc(-c2nc(CC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cs2)cc1 13115662 RFKHKOKWPYANHC-UHFFFAOYSA-N 498.564 3.888 0 40 JHAB CCC[C@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499603 JLNOTGCDNOPHRT-HSZRJFAPSA-N 452.603 3.972 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500312 BYSMXIOUPNPMSX-VWLOTQADSA-N 488.592 3.786 0 40 JHAB Cc1cccc2cc(CN(CCCO)C3(c4nnnn4C4CCCC4)CCCCC3)c(=O)[nH]c12 13501250 CKNJXOVONJDHQQ-UHFFFAOYSA-N 464.614 3.982 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13508884 JPRLBDVMIRXUNO-AREMUKBSSA-N 471.561 3.585 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583572 UWHWFUBZDLNBMQ-UHFFFAOYSA-N 450.516 3.867 0 40 JHAB CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 13691909 NXEQFQHFLOHVAE-IDCDSMMUSA-N 494.526 3.515 0 40 JHAB CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3ccccc3F)CC2)=NC1=O 13722915 XVQSCTLWRUOBCW-MHZLTWQESA-N 473.552 3.627 0 40 JHAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 13813429 YYHVMDIZWSYNEJ-ORQYLMBXSA-N 458.345 3.570 0 40 JHAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(-n2cncn2)cc1 14083538 DALNHIHNHPNLOA-KRWDZBQOSA-N 459.579 3.754 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1 14129640 YWTINLNKYMRNAN-UHFFFAOYSA-N 477.656 3.689 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)COc1cc(C)c(Cl)cc1C(C)C)[C@H]1CCS(=O)(=O)C1 14197792 WRNXQKQNCKHTKL-IRXDYDNUSA-N 474.019 3.508 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl 14244398 VEZUSWWTHLAAOO-UHFFFAOYSA-N 473.154 3.549 0 40 JHAB C[C@@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 14246987 DZWBVCNTTMTMGD-GOSISDBHSA-N 460.559 3.737 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)c1 14397047 TTWOGVXEFPNNTH-UHFFFAOYSA-N 459.612 3.874 0 40 JHAB Cc1ccc(Cc2c(O)nc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1 16292511 JZJCELPPRYNPGK-UHFFFAOYSA-N 460.353 3.868 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992800 HXPRMZPJFUKKQS-LJQANCHMSA-N 482.606 3.647 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 20006778 WVVOUZGCRGHNKB-JOCHJYFZSA-N 452.576 3.518 0 40 JHAB CCOc1ccc(CCNC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)cc1OCC 20177332 QKPIVAVKWZPQHE-UHFFFAOYSA-N 468.506 3.743 0 40 JHAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 20517974 DTMMRGKUCSLGOK-KGYLXKDPSA-N 458.345 3.570 0 40 JHAB CC(C)NC(=O)NCc1ccc(C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1 20925609 CZSFWGRAJUMXOE-UHFFFAOYSA-N 450.461 3.624 0 40 JHAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1ccc2c(c1)OCCO2 21196759 KFYUKWGSVFWFLE-UHFFFAOYSA-N 454.470 3.845 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1C 22268146 HJERPQDTVXLFQN-QHCPKHFHSA-N 452.576 3.600 0 40 JHAB Cc1ccccc1[C@@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 22518717 QMMIJNZMKNVJCA-DFBJGRDBSA-N 480.586 3.827 0 40 JHAB O=C(CN1CCN(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)CC1)Nc1ccc(F)cc1 22796903 JNRVYKWABQERGU-UHFFFAOYSA-N 484.591 3.882 0 40 JHAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCN(Cc2ccccc2)CC1 22920524 LZRYDNGTJRIJTK-LJQANCHMSA-N 476.543 3.687 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 22928885 QYPYKGYZXRTRJT-GOSISDBHSA-N 458.990 3.549 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)C(=O)N2CCN(C)CC2)cc1 22996895 WJNFMTXBRXNKGF-UHFFFAOYSA-N 456.395 3.860 0 40 JHAB O=c1/c(=C\c2cc(Br)c(O)c(Br)c2)sc2nc3ccccc3n12 23382520 SSOADXHIJKEGBK-NTUHNPAUSA-N 452.127 3.688 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(OCc3c(C)noc3C)cc2)N2CCOCC2)cc1 23908207 ZASSGLKWVIAWKO-RUZDIDTESA-N 465.550 3.682 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24607049 ARGDYJAIKOVRFJ-INIZCTEOSA-N 459.058 3.852 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(SCc3cc(=O)n4c(C)csc4n3)c2c1C 25573142 OJXUBDDMZVUCAL-UHFFFAOYSA-N 473.649 3.810 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCC(C)CC1 26118696 JZIBXEYBTLAMEK-UHFFFAOYSA-N 487.691 3.787 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)C2=O 32738100 FZDAUGDJQXGIEM-SPLOXXLWSA-N 452.477 3.745 0 40 JHAB O=C(c1ccc(O)cc1)C1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CC1 32898960 MAKFBAAASMMCFW-UHFFFAOYSA-N 450.922 3.991 0 40 JHAB COc1ccc2ccccc2c1CN1c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCC[C@@H]21 33469712 WITCYDYLAPXNFM-SANMLTNESA-N 479.602 3.816 0 40 JHAB Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)nc23)c1C 35425268 IDFFZIBSYDOYID-UHFFFAOYSA-N 497.511 3.863 0 40 JHAB O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 38773250 SXPVVRHUYWVSKB-UHFFFAOYSA-N 473.363 3.526 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1 38828101 DHTUKJFBKQNAGC-OAQYLSRUSA-N 471.561 3.602 0 40 JHAB Cc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c1 38828123 OAJJVWNPWFVFRW-OAQYLSRUSA-N 471.561 3.602 0 40 JHAB O=C(Nc1nc(CC(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)cs1)c1ccco1 40059994 GWHVLIKWQLEQIC-UHFFFAOYSA-N 474.542 3.669 0 40 JHAB COc1ccc(-c2nc(C(=O)N3CCC(C(=O)N4CCC[C@@H](C)C4)CC3)cs2)cc1OC 40089583 HNTZDIPWYIFMAB-MRXNPFEDSA-N 457.596 3.938 0 40 JHAB CN(CC(=O)Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1)S(=O)(=O)c1cccs1 40146858 JPPQHBCGTGQNAN-UHFFFAOYSA-N 462.503 3.829 0 40 JHAB C[C@@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 44857136 OVLIWHWCLYALPL-MRXNPFEDSA-N 479.440 3.942 0 40 JHAB CC1CCN(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 44904331 WSGKAOLNUNKIOQ-UHFFFAOYSA-N 450.004 3.993 0 40 JHAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 44949228 AOVMZTCHHGTLOA-UHFFFAOYSA-N 479.396 3.832 0 40 JHAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc(OC)ccc2OC)CC(=O)N3)c(OC)c1 49543125 YUXBJQZMEUEADR-MRXNPFEDSA-N 452.463 3.684 0 40 JHAB biogenic CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nn(Cc4c(F)cccc4Cl)c(=O)n3c2c1 64587854 WTEPVYDYDCOCCF-UHFFFAOYSA-N 499.974 3.694 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1ccc(F)cc1 67219380 VSNJUDGDNJWDBR-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67689743 OJTIGELVFUGSFD-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB COc1ccc(C2(CNC(=O)Cc3c(C)c4ccc(O)c(C)c4oc3=O)CCOCC2)cc1 72325081 AZUFCYJBGFBWDW-UHFFFAOYSA-N 451.519 3.531 0 40 JHAB biogenic O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(CN2CCCC2)CC1 89779527 CUABVFSDMLRIRX-UHFFFAOYSA-N 481.607 3.735 0 40 JHAB COc1ccccc1CN/C(Nc1ccccc1)=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O 101382517 NVHSOLHLRDYTTL-DQRAZIAOSA-N 460.465 3.531 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 101467543 PALNRDLUJQCCEN-IMWWXNSKSA-N 490.556 3.969 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 107585611 IKVZTSJEXZAILB-INIZCTEOSA-N 481.578 3.615 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224108773 WGTSTJWENIJLQB-FQEVSTJZSA-N 450.579 3.909 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224825682 SGXHBBXXCQQGKY-UHFFFAOYSA-N 481.574 3.566 0 40 JHAB CN1CCC(Oc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 225554651 LONNOJWDXHUERO-GOSISDBHSA-N 492.041 3.852 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260763794 GEXUPVWHIWOOGD-ORAYPTAESA-N 468.522 3.547 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1 408584603 RWUAYYZFUVHCSY-UHFFFAOYSA-N 451.548 3.695 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)sc2c1CCC2 408630116 NWHJHSHIIJDXKA-UHFFFAOYSA-N 477.391 3.735 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1ccc(Cl)cc1 408651387 AWTANJMQIWQYOX-FJAKRLOMSA-N 452.894 3.671 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408660045 LDHDRUHKCQKTJY-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)NCc1ccco1 408982668 JLXSDCVDLOLVNY-HOTGVXAUSA-N 455.561 3.977 0 40 JHAB CC[C@@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409060572 URWGDGGTVDWGNC-MRXNPFEDSA-N 453.402 3.863 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 409165184 UKMBZNIILBESCZ-YVLHZVERSA-N 460.895 3.567 0 40 JHAB Cc1cc(OC[C@@]2(O)CN(Cc3ccc(OCc4nccn4C)cc3)CC[C@@H]2O)cc(C)c1Cl 585281496 KFYDHQWVUUAWEQ-OZXSUGGESA-N 486.012 3.646 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)CCCc2nc3ccccc3n2C)Cc2ccccc21 643557252 LCOIMXFUTQDMLY-UHFFFAOYSA-N 461.610 3.613 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccccc3F)CCO2)C1=O 643557889 ZEZRHHAAKAUQRX-HHHXNRCGSA-N 468.569 3.620 0 40 JHAB Cc1nnsc1CNC(=O)CN1CCCCCOc2ccccc2Oc2ncccc2C1 643575175 FHNWNPLJHBDASJ-UHFFFAOYSA-N 453.568 3.715 0 40 JHAB C[C@@H](NC[C@@]1(O)CCCN(C(=O)OCc2ccccc2)C1)c1ccc(-n2cccn2)c(F)c1 1618102479 TYKXXCYYVJENDF-CLOONOSVSA-N 452.530 3.826 0 40 JHAB CN(C[C@@H](O)CO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2 2037949514 PWESLOOMUSPGKC-AREMUKBSSA-N 466.622 3.620 0 40 JHAB Cc1cccc(F)c1C(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 2055785636 SEIAMMLZJWVUHG-WXVAWEFUSA-N 459.521 3.567 0 40 JHAB COc1cc(Br)c(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)cc1OC 645831 GRKNCYGAFYIXQT-UHFFFAOYSA-N 458.330 3.703 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1C 902324 KQFFRNMOMSDTEA-UHFFFAOYSA-N 472.592 3.869 0 40 JHAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 993282 OVZRHFTWIZJDOL-KRWDZBQOSA-N 488.334 3.793 0 40 JHAB Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2408019 XQIAOVNFVBKSLQ-UHFFFAOYSA-N 464.528 3.838 0 40 JHAB aggregator Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 2616739 QVJWZGZZWXSDQO-UHFFFAOYSA-N 496.541 3.937 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c1 2659938 SUBOXCBDLKGHJZ-UHFFFAOYSA-N 456.701 3.865 0 40 JHAB O=C(Nc1ccccc1I)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 3284236 BGPIHXBCVJVEOB-INIZCTEOSA-N 490.750 3.736 0 40 JHAB COCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6442729 STINWMANYZJGHU-UHFFFAOYSA-N 467.591 3.521 0 40 JHAB CCCC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6481487 MTNKCXKZBBYIEQ-QGZVFWFLSA-N 492.045 3.738 0 40 JHAB COCCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 8639968 MZRMBWZTSWJJGE-UHFFFAOYSA-N 475.611 3.873 0 40 JHAB COC(=O)c1ccc(CSc2nnc(NC(=O)[C@H]3CC(=O)N(Cc4ccc(C)cc4)C3)s2)cc1 8690615 WGBDJFUJUOWBNT-IBGZPJMESA-N 496.614 3.913 0 40 JHAB COc1ccc(CN(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)Cc2ccccc2)cc1 8694477 NVPQCYRTYQKSQF-UHFFFAOYSA-N 473.573 3.742 0 40 JHAB O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 8708705 XXTKKZITDMPKOJ-UHFFFAOYSA-N 477.302 3.615 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)C[C@H]3OC(=O)c4ccccc43)c2)c(=O)n(-c2ccccc2)n1C 8847940 OCXSZYBMXUQFDN-HSZRJFAPSA-N 496.523 3.977 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccc(C)cc3)cs2)c1 8850019 DCIRAUGIXGWQBN-UHFFFAOYSA-N 468.604 4.000 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1NC(=O)c1ccco1 8861571 FTERRQNAWMEENP-UHFFFAOYSA-N 477.502 3.683 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 8944892 KHNPWFJECSGYNQ-HNNXBMFYSA-N 464.809 3.830 0 40 JHAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)cc1)OCC3 8994248 VRHDKRKRMUARQK-XMMPIXPASA-N 459.546 3.828 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)C2=O)cc1 9056676 OEDFEQBGQKZJEI-AMGIVPHBSA-N 455.514 3.929 0 40 JHAB O=C1C[C@@H](C(=O)N2CCN(c3ccccc3)CC2)CN1CCc1c[nH]c2ccc(Cl)cc12 9096490 RZHPZPPYUVXRAV-LJQANCHMSA-N 450.970 3.561 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1ccccn1)CC2 9303453 UQNGNEVSWIPIKS-AREMUKBSSA-N 492.551 3.602 0 40 JHAB CCOC(=O)C1=C(C)N(C)[C@]2(SC(C(C)=O)=NN2c2ccc(Br)cc2)S1 9430963 QYTSRKMCEXXKCQ-QGZVFWFLSA-N 456.387 3.989 0 40 JHAB CC(=O)Oc1cc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc(OC(C)=O)c1OC(C)=O 9438887 JVFLSLZMUINLLY-VOBQZIQPSA-N 492.521 3.623 0 40 JHAB COc1cccc(Nc2nnc(SCC(=O)Nc3cccc(C(=O)NC4CC4)c3)s2)c1 9469959 SLYVSVCJKKMVGS-UHFFFAOYSA-N 455.565 3.913 0 40 JHAB Cc1cccc(-n2c(SCC(=O)NC3CCCC3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 9507874 LBJRYQZCSBVOSY-UHFFFAOYSA-N 499.662 3.644 0 40 JHAB COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl 9612552 PITJWIDKEPOAGS-UHFFFAOYSA-N 484.921 3.638 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1C 9665827 QJXBPDZAWBAWET-UHFFFAOYSA-N 498.576 3.865 0 40 JHAB CCn1c(CSc2nnc(C3CCCCC3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9684446 BGRYMRJSDPCTOK-UHFFFAOYSA-N 491.639 3.800 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3cccs3)n1C1CC1)n2CC 9731663 QOBNQWJZLGMJHN-UHFFFAOYSA-N 471.612 3.654 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)N2CCCCC2)cc1 9767639 ABOWKAUTMGVAJY-HXUWFJFHSA-N 496.589 3.909 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1-c1cccc(C(F)(F)F)c1 9831957 YKYCPTOAQUVHCU-UHFFFAOYSA-N 456.424 3.939 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccncc4)n3Cc3ccccc3)cc2N1 9950752 MWSNMBFQTVCAMV-UHFFFAOYSA-N 457.515 3.694 0 40 JHAB Cc1cc(CSc2ncccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)no1 9952193 XOFSMLDFNDMPCJ-UHFFFAOYSA-N 458.565 3.707 0 40 JHAB CC[C@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9953354 SOKKRBIKXVKCJG-IBGZPJMESA-N 472.607 3.686 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 9962611 JDJOAMVCAIJARB-SFQUDFHCSA-N 481.574 3.629 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 10119438 UURPQBHGRCOQJD-UHFFFAOYSA-N 470.934 3.750 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1 10893422 WSOKUELECXJQDX-LJQANCHMSA-N 453.550 3.881 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)c(C)c1 11666294 BMJOCXXDDIRPDX-UHFFFAOYSA-N 479.562 3.514 0 40 JHAB COCCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 11915347 SLDCSUGINAJIPA-OAQYLSRUSA-N 453.491 3.709 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 12520920 GEZDZZKMEFTMJT-UHFFFAOYSA-N 451.548 3.815 0 40 JHAB O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)Nc1ccc(N2CCOCC2)cc1 12539777 LFJYDEXREKIDLI-FQEVSTJZSA-N 451.470 3.912 0 40 JHAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 12688135 HBSOQWGROQSWGE-NRFANRHFSA-N 497.686 3.958 0 40 JHAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 12705783 ASIODJIQEPCJAV-HSZRJFAPSA-N 499.596 3.837 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@H](CCSC)N1C(=O)c3ccccc3C1=O)O[C@H](C)C2 12767901 MRNHWPRSNBLHJL-KUHUBIRLSA-N 454.548 3.765 0 40 JHAB CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C)C)cc1 12789033 QWMHEMHAXAKOTP-QHCPKHFHSA-N 478.058 3.722 0 40 JHAB C[C@@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccc(N2CCCCC2)cc1 12812533 LVNMWIBPFNZSGQ-LJQANCHMSA-N 456.612 3.901 0 40 JHAB COc1cc(C(=O)N[C@H](CN2CCOCC2)c2ccc(C)cc2)cc(OC)c1Br 12905412 ZRPHBZRTTKNZMY-GOSISDBHSA-N 463.372 3.578 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1cccc(I)c1 12940617 BCNSWQQXVCUVPO-UHFFFAOYSA-N 463.319 3.580 0 40 JHAB COc1cc(CCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc(OC)c1OC 12977158 ZWBKNJZTBXTSNF-UHFFFAOYSA-N 457.552 3.730 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 13134136 ZUBNLCOFNPQCHT-UHFFFAOYSA-N 455.479 3.785 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 13141665 CGKDBENMNNJYEA-UHFFFAOYSA-N 465.579 3.708 0 40 JHAB Cc1ccc(CN(c2ccc(C(=O)NCCCN3CCCCCC3)cc2)S(C)(=O)=O)cc1 13649460 MPGOJEXUBCYOTK-UHFFFAOYSA-N 457.640 3.957 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCCC3=CCCCC3)C(C)C)CC2)cc1 13748303 BHKKTZPGGNQUGJ-DEOSSOPVSA-N 489.682 3.543 0 40 JHAB Cc1csc(-c2ccc(OCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2)n1 14067568 IWTGLWUHOYPNDS-UHFFFAOYSA-N 457.577 3.921 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 14067583 JUXIGCDDFDDXLT-AREMUKBSSA-N 477.492 3.671 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)COc1cc(C)c(Cl)cc1C(C)C)[C@@H]1CCS(=O)(=O)C1 14197789 WRNXQKQNCKHTKL-IAGOWNOFSA-N 474.019 3.508 0 40 JHAB Cc1cc2nc(COC(=O)c3ccccc3NC(=O)c3ccccc3Br)cc(=O)n2o1 15772304 AJSBRPSCQDJQBQ-UHFFFAOYSA-N 482.290 3.968 0 40 JHAB CCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 15884031 RXJOIUHXRJEHAF-UHFFFAOYSA-N 479.997 3.938 0 40 JHAB O=C(COc1ccccc1CNS(=O)(=O)Nc1ccc(Cl)cc1)OCc1ccccc1 16480258 DKOIPVKWTXHSEC-UHFFFAOYSA-N 460.939 3.909 0 40 JHAB COc1ccc(CNC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(C(C)C)cc4)nn23)cc1 16841873 PJLVJSLOJIZFJE-UHFFFAOYSA-N 463.563 3.625 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)cc2)cc1 17969508 JIVOMERZQWKCIK-UHFFFAOYSA-N 497.573 3.605 0 40 JHAB COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)N(C)C)c1 18017023 KZHJPXJNBJMIQH-DEOSSOPVSA-N 467.591 3.837 0 40 JHAB COC(=O)CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19940106 ARACPQQSWNJFND-UHFFFAOYSA-N 474.608 3.583 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1Cl 20006288 MSRWHGIBJBRIPB-HXUWFJFHSA-N 474.966 3.886 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1OC 20108512 AMQGHCQIEDGKCW-MRXNPFEDSA-N 481.014 3.776 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1 20490032 WPOVVTRFHUQGNJ-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB COc1ccccc1C(=O)NCC(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 21228638 WIBVZENUHRVOMC-RUZDIDTESA-N 451.450 3.915 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12 23126034 CBXCRMUCUNBZMI-UHFFFAOYSA-N 493.995 3.985 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)cc2C)CC1 23137023 JZIJLHGJGSOFSW-UHFFFAOYSA-N 484.666 3.872 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)Nc4cccc(F)c4)CC3)cs2)cc1 25065614 MFFIFHXQTPTFBB-UHFFFAOYSA-N 481.597 3.528 0 40 JHAB Cc1nn(Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c(C)c1Br 27970145 ZNBSYGJKTDYYIR-UHFFFAOYSA-N 471.355 3.502 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)CC3(CCCCCC3)C2=O)cc1 28616681 BFYRRTQFNCWBNY-UHFFFAOYSA-N 489.638 3.678 0 40 JHAB O=C(NCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 29676822 PYCZFGUDAQEYSB-UHFFFAOYSA-N 484.525 3.531 0 40 JHAB COc1ccccc1N1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)CC1 32845974 NMINCPNOSRBNNK-UHFFFAOYSA-N 462.999 3.784 0 40 JHAB C[C@H]1CN(C(=O)C2CCN(Cn3nc(-c4cccc(Cl)c4)oc3=S)CC2)C[C@H](C)O1 32926835 KGIVVXWZEFXDBD-GJZGRUSLSA-N 450.992 3.831 0 40 JHAB CN(c1ccc(OC(=O)c2cncc(Br)c2)cc1)S(=O)(=O)c1cccs1 32964055 KWUBOSBFSOJDHJ-UHFFFAOYSA-N 453.339 3.950 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Br)o2)CC1 35361609 XGZIJUXSGFWXQW-QGZVFWFLSA-N 455.736 3.758 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 38206399 RMNALBCQAFXWJV-LJJBLSSYSA-N 462.571 3.627 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)N1CCc2ccccc21 40159294 JAJMFAQXTBOKFE-SFHVURJKSA-N 470.591 3.774 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c2c(c1=O)CCCC2 46027765 BJRRXGOTXZDQSC-UHFFFAOYSA-N 453.564 3.927 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN[C@@H](C)c1cccc2ccccc12 57273973 OYDIGDVXLXDXCU-IBGZPJMESA-N 497.617 3.549 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57607335 OCFADEWNAHTIJU-DEOSSOPVSA-N 488.592 3.521 0 40 JHAB CC(C)c1ccc(-n2cnnc2SCC(=O)Nc2ccccc2N2CCC(C(N)=O)CC2)cc1 58434468 IHNFKGJIEMBHOT-UHFFFAOYSA-N 478.622 3.823 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccc(C)cc3)c(=O)c21 64817153 JRAMXOHBHAECKL-UHFFFAOYSA-N 491.573 3.738 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67287017 BXIQDKYDDGDQJD-HSZRJFAPSA-N 484.597 3.541 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2cc(F)ccc2F)c(=O)c1CCO 67301323 NBTITUUHODQBMM-UHFFFAOYSA-N 467.394 3.689 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1 67318117 URSVIJIRIKAYJM-UHFFFAOYSA-N 481.468 3.539 0 40 JHAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1 71327905 ZPKNFYLMDWOOMG-UHFFFAOYSA-N 462.569 3.712 0 40 JHAB Cc1ccc2c(CC(=O)NCCN3C(=O)S/C(=C/c4ccc5c(c4)OCO5)C3=O)coc2c1 89665682 PZAHVMLETHEEHT-UFFVCSGVSA-N 464.499 3.865 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)c2)C1 108983379 CJLBLXBSUKYUOF-IEGUWTFLSA-N 484.597 3.745 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc2c(c1)OCCO2 222706582 URRYJUGPUMFKGW-INIZCTEOSA-N 478.998 3.530 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223148124 JSRFHHWANSXGOK-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1 223201142 HCTYZCRRKRWELT-DNQXCXABSA-N 492.601 3.735 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 224078684 UPPWEDBMGJMCGG-KRWDZBQOSA-N 467.541 3.534 0 40 JHAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NCC(C)C)c1 224166813 CUVGLKYPSMDPAL-HXUWFJFHSA-N 463.578 3.561 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2Br)s1 224420485 OUXOWUNSZRVWKA-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225050549 ILRPJZSJIYSUMI-OAQYLSRUSA-N 487.666 3.562 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225105082 ILQZQUNMSPDJKY-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225107746 MNWAGEPZYOAXEV-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)ccc1NS(C)(=O)=O 225414976 IBLMUEOSLFPHCW-VQTJNVASSA-N 458.565 3.540 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3cc[nH]c3n2)CC1 257214840 CNPXDEFFKHUXEB-OAQYLSRUSA-N 462.594 3.759 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)c1 257227155 FNYLUOSDISBISD-NRFANRHFSA-N 462.546 3.765 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C 260892696 DGYPXNGELVAEDY-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C2)cc1C 408556721 JHZGOADZYFIBCR-SFHVURJKSA-N 450.988 3.764 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1OC 408558417 RNPWLNXKBSOQPU-JOCHJYFZSA-N 482.602 3.617 0 40 JHAB COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408636509 RHLJIMSZPFCTGO-UHFFFAOYSA-N 496.629 3.605 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)cc1 408648317 XNMWYTPQLLGOTK-UHFFFAOYSA-N 461.312 3.861 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408663183 GWABASGDWVLMHK-UHFFFAOYSA-N 482.533 3.993 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 409065283 FNXJLNJYLYPRPS-UJYVDFKESA-O 478.956 3.682 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2CC)cc1 409172299 BXZUZYINAKOMTQ-MOPGFXCFSA-N 495.649 3.914 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1 409197351 CKRLTPDGAGQZSY-JCMHNJIXSA-N 457.486 3.806 0 40 JHAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 409239202 GXKPSZQWDDMNIX-LICLKQGHSA-N 460.895 3.567 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1O 409244757 IHHDUBUPQCURIN-VIZOYTHASA-N 481.299 3.977 0 40 JHAB C[C@@H]1CN(c2ccnc(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)c2)C[C@@H](C)O1 1626737176 OWPOBLVFZIFWGK-WOJBJXKFSA-N 458.562 3.920 0 40 JHAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1c(C)nn(C)c1C)CCOc1cccc(c1)C2=O 2037981065 SQAHDFWICNFLSQ-WIOPSUGQSA-N 454.615 3.579 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(C)c1 655895 ABFZZZNZULRZOW-UHFFFAOYSA-N 463.603 3.848 0 40 JHAB CC(C)(C)OC(=O)CN1C(=O)[C@H](Sc2nc(-c3ccncc3)n[nH]2)CCc2ccccc21 684945 FENQNBGZKRSJNS-GOSISDBHSA-N 451.552 3.649 0 40 JHAB O=C(c1cccc(Br)c1)N1CCN(C(=O)c2cccc(Br)c2)CC1 831039 CABDSYGRBQUSCQ-UHFFFAOYSA-N 452.146 3.810 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1 893088 KNBHIOAAXPNMSF-VWLOTQADSA-N 464.529 3.724 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)cc1 929663 XUSAZKNSLOVDTL-ZDUSSCGKSA-N 453.593 3.881 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1C 982924 CJTLKDAWECWNHK-UHFFFAOYSA-N 479.602 3.681 0 40 JHAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 1372687 YUMRGIXNJMHWJF-UHFFFAOYSA-N 483.937 3.686 0 40 JHAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)cc1 1376186 RNHDWIIJGXXDLJ-HHHXNRCGSA-N 494.555 3.814 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccs1 1840077 PFCNPKGDFIEVPH-UHFFFAOYSA-N 456.618 3.899 0 40 JHAB COC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1cc(C)nn1-c1ccccc1)C(F)(F)F 2337105 FHZRICVWRLYMFX-FQEVSTJZSA-N 450.392 3.593 0 40 JHAB Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NCCO 2364571 IEUSHOFJHBEQFY-UHFFFAOYSA-N 452.511 3.759 0 40 JHAB Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3349889 RDLWABBWHWHAOR-HNNXBMFYSA-N 492.527 3.945 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 8705252 WNOOJAYQERGDEL-RUZDIDTESA-N 496.585 3.783 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCc2ccc(Cl)cc2)cc1 8742889 OMFPALLBXKDWME-LJQANCHMSA-N 473.982 3.516 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1 9119538 GPARGEAEDOMXML-UHFFFAOYSA-N 484.549 3.544 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3cccc(OC)c3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1 9130449 PFQMZWZRDAMWDP-RLWLMLJZSA-N 458.470 3.793 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)CC2)cc1 9167743 JUVNEFFCEYMCKU-UHFFFAOYSA-N 460.943 3.738 0 40 JHAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9223979 PUIKUYWAFGPMNR-UHFFFAOYSA-N 476.381 3.843 0 40 JHAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9289720 LMWCECPKARGNRF-UHFFFAOYSA-N 471.602 3.544 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@H](c3ccco3)C2)cc1 9380831 PXFIAFKWOJTDIY-NRFANRHFSA-N 489.575 3.590 0 40 JHAB Cc1cc(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)n1C 9442320 WWHIKRHIBSVGAX-JLHYYAGUSA-N 458.580 3.646 0 40 JHAB COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)cc1 9461531 BBJWBRFUUVRNRJ-QRWLVFNGSA-N 450.516 3.865 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N3CCCC3)CC2)cc1 9465078 BTMWNNLVOZYMNY-QHCPKHFHSA-N 473.639 3.757 0 40 JHAB CC[C@H](C)NC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(OC)cc1 9469214 WTQJCPNIWCVTBI-IRXDYDNUSA-N 474.631 3.539 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)C1=O 9491201 LSVZYMHTORRTDR-SANMLTNESA-N 498.568 3.525 0 40 JHAB C[C@H](Nc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9491267 FSHBBAPIMSDCGU-IBGZPJMESA-N 465.575 3.814 0 40 JHAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCc1ccc(Br)cc1F)C2=O 9634467 LSUQVXDQUUBRRV-FKIZINRSSA-N 455.324 3.768 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc(Cl)cc1 9660703 HAVDIODMUKPPQS-UHFFFAOYSA-N 455.301 3.552 0 40 JHAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9663892 VKPJPOGJAWLBNP-UHFFFAOYSA-N 460.527 3.907 0 40 JHAB CC(C)(C)c1cc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ccccc2)n1 9716299 LVGWEXIZCFUASJ-UHFFFAOYSA-N 492.620 3.984 0 40 JHAB CCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(oc3ccccc32)c1=O 9751822 AZSKRPDWMZHOBR-UHFFFAOYSA-N 451.504 3.690 0 40 JHAB CCCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9767985 WAXWSTNASWEPRB-OAQYLSRUSA-N 484.647 3.761 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)c2C)no1 9781202 FYCYZDARCUMDMR-UHFFFAOYSA-N 496.568 3.922 0 40 JHAB CCCn1c(CSc2nc3ccccc3n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9793516 IOHBNULDRRQGRS-UHFFFAOYSA-N 485.635 3.646 0 40 JHAB CN(C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C1CCCCC1 9947420 XLVDLLJHJMARAV-UHFFFAOYSA-N 461.591 3.976 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC(=O)NC3CCCC3)nnc2-c2ccccc2)cc1OC 9983759 QPOXYKXAUDOLGM-UHFFFAOYSA-N 481.578 3.812 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)c3ccc(N4CCCC4=O)cc3)n2C)cc1 10022503 WLGFHHMXTPENPD-UHFFFAOYSA-N 452.536 3.505 0 40 JHAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(-n2cncn2)cc1 10055088 GTILXEZYUIHQFD-OAHLLOKOSA-N 453.549 3.621 0 40 JHAB O=C(CCC(=O)c1ccc(I)cc1)NCCCOCc1ccccc1 10102732 OZDXZCGANRMVHY-UHFFFAOYSA-N 451.304 3.977 0 40 JHAB CC(C)n1ncc2cc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCCC3)cnc21 11055947 IRCCFJJIJUEHNA-UHFFFAOYSA-N 470.599 3.505 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1 11496919 IGRNJQFRRZGPTQ-UHFFFAOYSA-N 489.962 3.592 0 40 JHAB C[C@@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccc(Cl)cn1 12530321 YVFKPZRYVFAERV-MSGBMKDASA-N 491.997 3.883 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 12614491 NXMPMSCSBSTNJL-UHFFFAOYSA-N 451.958 3.667 0 40 JHAB COc1cccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)c2nccn2C)c1 12629698 JRSWIBKBMVQWLB-GLDPYIMESA-N 496.633 3.615 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)o2)cc1C 12872524 YXVPWGVOUQJGJC-UHFFFAOYSA-N 464.541 3.813 0 40 JHAB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCCCCC1 12980175 PIUCFDXHPDEKMS-UHFFFAOYSA-N 489.604 3.877 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 13146394 KITRFPPITWQSON-FIKGOQFSSA-N 486.540 3.950 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504812 QFIXZDYHZHUHSQ-RUZDIDTESA-N 476.531 3.920 0 40 JHAB Fc1ccc(N2CCN([C@@H](c3ccccc3)c3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 13505179 FKPIZUYSUGPYDS-VWLOTQADSA-N 472.524 3.501 0 40 JHAB Cc1c(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)sc2nc3n(c(=O)c12)CCCCC3 15826266 NSYDOLDFQGZWRO-MRXNPFEDSA-N 462.579 3.907 0 40 JHAB COc1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)cc1OC 15959178 PSOFKDCSPZESBL-GJZUVCINSA-N 467.525 3.971 0 40 JHAB biogenic O=C(NC(=S)Nc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1)c1ccco1 16430153 FVNJQONGILZSOR-UHFFFAOYSA-N 471.545 3.736 0 40 JHAB O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCN(Cc2ccccc2)CC1 16842231 KFBIVINNHAPDTC-UHFFFAOYSA-N 472.618 3.800 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 18210263 FSNGQUKXWUDMST-VLIAUNLRSA-N 488.422 3.931 0 40 JHAB aggregator CCOC(=O)C1=C(COC(=O)CCCc2nc3ccccc3s2)NC(=O)N[C@@H]1c1ccco1 18280757 PBSOQHDLDGPJBM-OAQYLSRUSA-N 469.519 3.627 0 40 JHAB COC(=O)CN1C(CCN2CCOCC2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 19707378 DHAFBYZCCBTVEW-HSZRJFAPSA-N 472.383 3.779 0 40 JHAB CSc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)s1 19825677 NNODJCGPVMTBPM-UHFFFAOYSA-N 455.594 3.693 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)S(=O)(=O)N(C)C)c1 20244307 SEIWSFPSIRYJEN-UHFFFAOYSA-N 499.608 3.951 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 20455701 GTNYNMMYBZUCCN-NTKDMRAZSA-N 450.560 3.970 0 40 JHAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N3CCc4ccccc4C3)[C@H](O)[C@H]2[C@@H]1C 20467130 AYSATLIDQQLHJL-UOIVBLOGSA-N 470.654 3.552 0 40 JHAB biogenic,in-vitro O=C(NCCCN1CCN(CCCNC(=O)c2ccccc2Cl)CC1)c1ccccc1Cl 20494714 CQQQDRUVGKBKCP-UHFFFAOYSA-N 477.436 3.551 0 40 JHAB CSCC[C@@H](C(=O)OCc1cc(Cl)c2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O 21906255 XIIWJDRRXSTFDK-KRWDZBQOSA-N 461.923 3.572 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)c(C)c1 22246522 HWLNVWVBASKEDV-AREMUKBSSA-N 491.657 3.850 0 40 JHAB Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cnn(C)c2C)n2nc(-c3ccc(F)cc3)cc2n1 22565059 ZERRQLKOTJXNBQ-UHFFFAOYSA-N 458.501 3.847 0 40 JHAB O=C(CSc1nnc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)s1)Nc1ccccc1 23141616 XOJYRKNBNSRBLC-UHFFFAOYSA-N 492.630 3.642 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN(C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccco3)C2)cc1 23259768 WICXOTXVBOAAGL-WZONZLPQSA-N 480.590 3.606 0 40 JHAB COc1ccccc1[C@H](CNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N(C)C 24927324 ACMLMZJIQGHZBG-FQEVSTJZSA-N 480.565 3.692 0 40 JHAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NN4C(=O)N[C@](C)(c5ccccc5)C4=O)sc32)cc1 29580209 YFXQZEHEIGJTNA-RUZDIDTESA-N 473.558 3.875 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)C1CCN(C(=O)c2ccncc2)CC1 29977199 HOVFVDPJFWOSTO-DEOSSOPVSA-N 453.546 3.910 0 40 JHAB Cc1nc2c(C(=O)NCCc3ccc(F)cc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616538 QJSZFSZUGFEODN-GOSISDBHSA-N 498.605 3.939 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C(=O)Nc1ccc2ccccc2c1 32876708 YGGZIZMBBVPRLZ-QRVBRYPASA-N 496.585 3.822 0 40 JHAB CC(=O)N[C@H](CC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1 32879223 JJRGMXDREISHLT-OAHLLOKOSA-N 460.909 3.731 0 40 JHAB CNC(=O)c1cccc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 32988454 UYZGWMIANKHFMT-UHFFFAOYSA-N 465.575 3.887 0 40 JHAB Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2)n1 33371548 UNRPLLJVOCUGSE-UHFFFAOYSA-N 474.586 3.789 0 40 JHAB CCc1ccc(-c2noc(Cn3c(=O)n(-c4ccccc4C(=O)OC)c(=O)c4ccccc43)n2)cc1 38487333 FFZCINUUFFKCIA-UHFFFAOYSA-N 482.496 3.600 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(N4C[C@H](C)O[C@H](C)C4)nc3)cc2)C1 40088077 NHQXNYBYNMRALI-FGYAAKKASA-N 486.638 3.614 0 40 JHAB COc1ccnc(N2CCN(Cn3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3=S)CC2)n1 40158182 STFRVTURGVCAAA-UHFFFAOYSA-N 477.569 3.788 0 40 JHAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)ccc1F 57494563 XQFSUCCJMGRFMC-UHFFFAOYSA-N 457.914 3.631 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57642869 OIZIGVRPMZWIAB-OAQYLSRUSA-N 478.984 3.858 0 40 JHAB CCCNC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc(C(=O)Nc3ccc(OCC)cc3)cc2)C1 58157822 IIOSWIJAYKTAJK-HXUWFJFHSA-N 466.582 3.514 0 40 JHAB Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237481 VJCBDWPQOXXKBC-UHFFFAOYSA-N 495.555 3.741 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689694 GCHWBVRZSOJGNQ-XMMPIXPASA-N 499.011 3.732 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nc(O)c3ccccc3n2)c(C(=O)OCC)c1C 71420514 WHDYFWGRUNASRR-UHFFFAOYSA-N 475.548 3.790 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4ccc5ccccc5c4n3C)cc2)C[C@H](C)O1 100844412 ZXISAOTWZUXPLP-FXJMYYEJSA-N 495.626 3.932 0 40 JHAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1ccc(Br)cc1C)(C3)C2 101469141 QBKXRYCPEDAZKE-TUKZGULFSA-N 463.372 3.714 0 40 JHAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102762998 DTPFVUPVGPACTP-WXFUMESZSA-N 478.476 3.903 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103008207 ASANFQYZKSHHKR-XRLCUDTISA-N 497.620 3.959 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(C[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)C2=O)c1 105633457 MJOHHIGHIVHFCP-LOLUNWTRSA-N 474.557 3.938 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(F)cc2)cc1 113937220 CRABVXHKVOFJLA-UHFFFAOYSA-N 497.592 3.769 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2sncc2c1 222652084 UIESXBCQCPMZMJ-UHFFFAOYSA-N 453.545 3.792 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 223002929 STPDVRFFRAKSEE-IBGZPJMESA-N 476.529 3.536 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223110001 KMBBQHAJWQKTEY-NRFANRHFSA-N 487.666 3.657 0 40 JHAB COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c(C)c1 223323707 USSRNKNCZXRNPC-UHFFFAOYSA-N 466.357 3.945 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223630512 SZPUWLHRYFFWAU-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 224168732 NSFFWRDDZUPOII-DEOSSOPVSA-N 485.650 3.627 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224212061 HYDOHLKKCZSICP-VWLOTQADSA-N 499.677 3.936 0 40 JHAB Cc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224501801 OSEXNPXPEGXMIM-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2ccc(OC)c(OC)c2)S1(=O)=O 224570393 RCOJLRFXCMMZDK-UHFFFAOYSA-N 478.570 3.949 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCSCc1ccccc1C)S(C)(=O)=O 225138556 YFMKTKKJKCMTHR-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1)Nc1ccccc1 225497195 CEIUXKHQQBVUGS-ZEQRLZLVSA-N 454.559 3.879 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225531304 XXNUJRIVUMDOCW-KRWDZBQOSA-N 471.019 3.929 0 40 JHAB Nc1ccc2nn(-c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)nc2c1Br 226306354 XZJRSUKJMNJNPD-UHFFFAOYSA-N 462.304 3.705 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@H]1c1nc(Cc3ccc(F)cc3)n[nH]1)C(=O)CO2 257204115 ATCHPFQQBKRQNV-FQEVSTJZSA-N 491.567 3.921 0 40 JHAB Cc1cc(C)cc(C2(C(=O)N3CC[C@](O)(CN(C)Cc4ccc(F)cc4)C3)CCOCC2)c1 257284820 PELNLLDHKCJMAK-SANMLTNESA-N 454.586 3.586 0 40 JHAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(-c3cnn(C)c3)n[nH]2)nc(C2CC2)n1 257339084 ZACZXROKQASAQT-OAQYLSRUSA-N 481.564 3.714 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260710546 CVNLKXZQQPCVQB-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)NC[C@H](C)c1ccccc1)CN2S(=O)(=O)c1ccccc1 260841536 AASPHHFVZPBWJN-YADARESESA-N 450.560 3.871 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1C 408558616 SFBIOVUXGZNTPU-UHFFFAOYSA-N 450.988 3.764 0 40 JHAB COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1Br 408603965 HWLBXIYBEAGZRK-GOSISDBHSA-N 462.369 3.898 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1 408661207 MFEVFFHMLTVEBN-ARBPTSGCSA-N 462.502 3.610 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5C)C4)c3)C(=O)[C@@H]2C1 408674515 ZXSABRROFCNQKY-YUXAGFNASA-N 458.514 3.799 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 408692993 ALAPRAZSUOHQJD-QGZVFWFLSA-N 473.595 3.650 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OCC 408739516 XFHRIHDBNGDNEN-XEVBHCGXSA-N 474.582 3.862 0 40 JHAB COc1ccccc1N1CCN(Cc2ccc(C(=O)NCCSc3ccccn3)cc2)CC1 408861604 TWGJXJSTZPKTFE-UHFFFAOYSA-N 462.619 3.935 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1C 408923727 KXFIXEOYGLASSZ-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccccc3Br)c2=O)=N1 409048820 XKSKWTBGNIVBKB-LVSKKATPSA-N 483.387 3.561 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(Br)cc1OCC(=O)O 409075953 ZHVBJWHIJKNSDG-FRKPEAEDSA-N 493.285 3.543 0 40 JHAB CCCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)Nc3ccccc3)cc2Br)C1=O 409229047 IXHXUBYHOIVEMI-LICLKQGHSA-N 488.338 3.778 0 40 JHAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)c1 409355752 KUMPTNRSWGNSKO-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3OC)cc2)cc1 409388519 DHDRFWNBIILQHQ-UHFFFAOYSA-N 486.546 3.921 0 40 JHAB Cn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c(=O)c2cc(F)cc(F)c21 604404627 GIKWXEOCKVNMHQ-BSWISCRUSA-N 453.533 3.852 0 40 JHAB biogenic Cc1noc(C)c1CCC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643560476 TUXXRVHYEDMBQH-AREMUKBSSA-N 453.583 3.754 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCCO5)cc1 877420 UIDLFXDQDYZUSH-UHFFFAOYSA-N 463.519 3.651 0 40 JHAB COc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 918804 QFHROPHYDLLKNW-UHFFFAOYSA-N 499.976 3.985 0 40 JHAB CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 2698783 IVGNXZFAQKPTFE-QUCCMNQESA-N 494.038 3.625 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1 3447425 ULUQKUXRVYJEOQ-QUCCMNQESA-N 485.540 3.940 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 3464769 HQAJOZPIBOZQQT-UHFFFAOYSA-N 461.499 3.854 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2)CC1 4123074 RQTDQSUGFQBBIW-UHFFFAOYSA-N 477.428 3.726 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)cc2c1 8582929 JDHNYECBKRLPNP-OFVILXPXSA-N 470.577 3.798 0 40 JHAB Cc1ccc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)cc1S(=O)(=O)N(C)C 8724024 CZYZOSITQGEYQU-XMMPIXPASA-N 469.632 3.893 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1F)c1ccccc1F 8810731 UXSXZUHKRPMSIK-UHFFFAOYSA-N 475.492 3.867 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 8862310 YFXYZJFACVQDQQ-UHFFFAOYSA-N 478.574 3.550 0 40 JHAB COc1ccc(C2=NN(C(=O)Cn3nc(-c4cccs4)oc3=O)[C@@H](c3ccco3)C2)cc1 9254652 RQLCTPBUJXSKBY-QGZVFWFLSA-N 450.476 3.544 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1 9320732 LYSMDOGJWJMBDX-UHFFFAOYSA-N 488.587 3.994 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)cc3)s2)cc1 9364440 FHNHSZRKUYOLEK-UHFFFAOYSA-N 486.575 3.635 0 40 JHAB CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)[C@H](C)Oc2ccccc2)s1 9405057 FLDCEMSRNWACLC-INIZCTEOSA-N 460.581 3.776 0 40 JHAB O=C(COC(=O)c1ccccc1F)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9632652 NHRHZJVWTGKLKM-UHFFFAOYSA-N 468.934 3.839 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1Cl 9646758 XUGVSYPTXXXJSQ-UHFFFAOYSA-N 451.957 3.975 0 40 JHAB Cc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)NCc1ccccc1 9647858 XWVAKUMXLGRIIB-UHFFFAOYSA-N 452.532 3.887 0 40 JHAB O=C(/C=C/c1ccc(-c2ccccc2)s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 9689710 ITPKWLIMDMVTRG-VQHVLOKHSA-N 462.600 3.842 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3c(C)nn(-c4ccccc4)c3C)CC2)cc1 9730218 HGXFZJSFGBUMFT-CCEZHUSRSA-N 478.618 3.734 0 40 JHAB O=C(NCCCn1cnc2ccccc21)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9782981 QSYWMEMRUKEKEA-UHFFFAOYSA-N 476.602 3.797 0 40 JHAB Cc1cc(C)c(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 9974008 KHMALGMVIJFLPW-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 11082819 UOADQEFEHIGVMZ-UHFFFAOYSA-N 454.486 3.593 0 40 JHAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)C(C)(C)Oc5ccc(Cl)cc5)CC4)ncnc32)cc1 11665819 DQCOGUKCEXKYIH-UHFFFAOYSA-N 491.983 3.679 0 40 JHAB COc1cccc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 11847287 UXEFRWPQRRAVAY-NRFANRHFSA-N 474.557 3.596 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cc(OC)c(OC)c(OC)c1 12498598 GKOWMKMSLUGTPG-UHFFFAOYSA-N 472.567 3.657 0 40 JHAB COc1cc(OC)cc([C@@H](NC(=O)c2cccc(I)c2)c2nccn2C)c1 12520627 TVKZRPQBVJVARP-GOSISDBHSA-N 477.302 3.561 0 40 JHAB COc1ccccc1C(=O)OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12577369 SBBSQKUHLTVBPD-XIGIHCPSSA-N 453.494 3.744 0 40 JHAB CSc1ncc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)n1-c1ccc(F)cc1 12628826 YPDBZSJISPDRJY-UHFFFAOYSA-N 484.582 3.803 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)N2CCCCC2)cc1 12788203 YMZZIUJESOMCJB-QFIPXVFZSA-N 480.030 3.556 0 40 JHAB Cc1sc2ncnc(N[C@H](C)C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2c1C 12891198 APBOBRJPGNZMNT-CQSZACIVSA-N 450.568 3.615 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 13002535 ZAECMPGFHQOJRJ-AWEZNQCLSA-N 483.512 3.517 0 40 JHAB CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13084915 ROVAUGCVGPOWDG-QFIPXVFZSA-N 456.974 3.508 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccc(OC)cc3)cc2)cc1 13136078 LKYSJKGAQBLMPY-UHFFFAOYSA-N 498.601 3.657 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2C)no1 13505841 YMCYKHATAPJVME-RLWLMLJZSA-N 498.624 3.921 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)o1 13506663 XURWJEZZLJLHEJ-RUZDIDTESA-N 477.561 3.782 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 13583575 FJLGZUJFIYZPFL-UHFFFAOYSA-N 450.516 3.867 0 40 JHAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)cc1Cl 13624110 ZUMSUHROKBXIJX-UHFFFAOYSA-N 484.405 3.539 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2ccc(C)cc2)cc1OC 13645957 CKEVVUKTRRPFRS-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB C[C@H](NC[C@H](O)COc1ccc(OC[C@H](O)CN[C@@H](C)c2ccccc2)cc1)c1ccccc1 13659930 GMVQSYNITLQCBC-LIOHBJMPSA-N 464.606 3.868 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1ccc(C(=O)Nc2ccccc2)cc1 14092868 KHNOPACDRRLGHP-HSZRJFAPSA-N 466.607 3.744 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2)C1 14109476 RDLQISPALWPSMO-ROUUACIJSA-N 455.580 3.732 0 40 JHAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)N1CCN(C(=O)c2ccncc2)CC1 14124710 UCNFNTJNKKHIDZ-JPYJTQIMSA-N 491.979 3.852 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)NC1CCC(O)CC1)C(c1ccccc1)c1ccccc1 14138976 PNLJDADSTFMFSL-NRUKRLKBSA-N 456.586 3.966 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)N(C)C)c1 15536721 RVARYRRAFVXABF-IBGZPJMESA-N 459.593 3.590 0 40 JHAB O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 15679394 ZEUIEYJOYLGUIR-UHFFFAOYSA-N 469.339 3.526 0 40 JHAB COc1ccc(N2CCn3c(SCC(=O)Nc4ccc(Br)cc4)nnc32)cc1 16953983 OQCKFWMGKHBLSV-UHFFFAOYSA-N 460.357 3.932 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2C1=O 17960075 AYOYCHLYZKLPHP-UHFFFAOYSA-N 463.559 3.949 0 40 JHAB O=C1C[C@@H](c2nc3ccccc3n2CCN2CCOCC2)CN1c1ccc(Br)cc1 19939659 VOORCADSKYLFHX-QGZVFWFLSA-N 469.383 3.652 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 20009367 DNSALCJDESCVCX-LJQANCHMSA-N 450.988 3.687 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCc1ccco1 20574119 GBOODIPZITXNQT-HSZRJFAPSA-N 467.934 3.529 0 40 JHAB Cc1c(CC(=O)N2CCN(CCc3ccncc3)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 20592057 IPXIXJAQCKLULT-UHFFFAOYSA-N 475.589 3.529 0 40 JHAB CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O 20642688 OAQCEPZFDJAGST-FQEVSTJZSA-N 483.638 3.524 0 40 JHAB COc1ccc(OCCN2CCN([C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 22089248 LNTAUYOHAKHLOK-JOCHJYFZSA-N 466.626 3.709 0 40 JHAB COc1cc(C(=O)N2CCCCC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22254116 PHYCYQIESCFJFB-UHFFFAOYSA-N 466.987 3.950 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 22517782 MOXGZGSWXIZEQM-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 22529515 UANYOECNCVNBJB-HXUWFJFHSA-N 458.515 3.829 0 40 JHAB Cc1cc(CN2CCN(CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)CC2)no1 22799566 NQPJSQIGVQIIGB-QFIPXVFZSA-N 467.957 3.725 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854733 HZWWMMFBZHCPGQ-JOCHJYFZSA-N 463.607 3.975 0 40 JHAB CCOC(=O)c1c(C)oc2ncn(Cc3csc(-c4cccc(OC)c4OC)n3)c(=O)c12 23106890 DXHIODSMANXMIG-UHFFFAOYSA-N 455.492 3.664 0 40 JHAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 23116245 FRWGVOZHTIUBDA-UHFFFAOYSA-N 460.596 3.868 0 40 JHAB O=C(CN1CCOCC1)Nc1cccc(-c2nc(-c3cccc(N4CCCC4=O)c3)cs2)c1 23967912 LUMLCUPQZBVZFX-UHFFFAOYSA-N 462.575 3.875 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc3c4scc(-c5ccc(F)cc5)c4ncn3c2=O)cc1 33277252 SNFVOGLFHIBFGO-UHFFFAOYSA-N 463.494 3.949 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)c1 35424684 XKHCHWPSIFVWQM-UHFFFAOYSA-N 467.485 3.986 0 40 JHAB C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2 40390341 HVKFFHBLZSOQFE-PWSUYJOCSA-N 450.326 3.520 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1 40400188 UWMXVSHJWHDIOW-HNNXBMFYSA-N 457.412 3.905 0 40 JHAB CSc1ccccc1CN1CCC(CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 49523480 YUONCZGTXIOSPL-UHFFFAOYSA-N 480.634 3.502 0 40 JHAB CC(C)Sc1ncccc1C(=O)Nc1ccc2oc(=O)n(CC(=O)N3CCCCC3)c2c1 58158957 VJROVCRNAFTRDI-UHFFFAOYSA-N 454.552 3.755 0 40 JHAB CCOC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1 59449176 LVTWACVJJBXNSN-UHFFFAOYSA-N 485.587 3.676 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc1 67216389 MPEXNBINUBQWHW-UHFFFAOYSA-N 481.599 3.915 0 40 JHAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2nc3ccccc3s2)c1=O 67218651 QBWZDDFEHCGYMV-UHFFFAOYSA-N 466.519 3.910 0 40 JHAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)Nc4ccc(OC)c(Cl)c4)cnc23)c1 67235516 FEFGXRRUKAXBGG-UHFFFAOYSA-N 452.898 3.711 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)N1CCc2ccccc2C1 67318374 DZGXEIUMXRVREV-UHFFFAOYSA-N 463.497 3.698 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689698 OPJXEYVXKIADQL-XMMPIXPASA-N 499.011 3.732 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2=O)cc1 67694791 ZEEOJUFDWDBFRK-UHFFFAOYSA-N 485.949 3.582 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 169678296 WAIVVPIJQYNADL-JZEPMIPJSA-N 494.569 3.959 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C(=O)OC 223078235 VYCSBBYQMSWGTD-FCHUYYIVSA-N 450.564 3.668 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)c(Br)c1 223447361 PLNVKZWSSFUMOU-HXUWFJFHSA-N 477.399 3.952 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 223465249 ONZMMONVACDZPI-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223881553 QXKCAYCHYPYGEI-LJQANCHMSA-N 499.608 3.543 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)c1 224258444 YRWHGCLDIHVCET-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224615091 HRRIIWLPSVRKRQ-VWLOTQADSA-N 499.677 3.670 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224827183 CLVDKLCKHNJHQJ-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCc1ccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225167551 BJEQCJPHYGMVOY-XLNRJJMWSA-N 464.518 3.825 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1N1C(=O)CCC1=O 225450982 UTMBDCFYVRDLMX-UHFFFAOYSA-N 462.833 3.822 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225483110 IWBLXJWJVYKXFU-WMZHIEFXSA-N 463.578 3.785 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225483141 NBYAYWBNNFHVND-NRFANRHFSA-N 487.666 3.826 0 40 JHAB CS(=O)(=O)N[C@@H](CC(=O)N1CCc2cc(Br)ccc21)c1ccc(Cl)cc1 225948169 PANJNWVSUILQRA-INIZCTEOSA-N 457.777 3.672 0 40 JHAB S=C(Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCC1 226005273 XLXKMVNKTOMVOO-UHFFFAOYSA-N 451.644 3.632 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@@H]1C)S(=O)(=O)c1ccc(C)cc1 226047853 BTVYZOKEIJDKPM-HNNXBMFYSA-N 451.386 3.746 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1c(OC)cccc1OC)c1ccccc1 226049059 OUTNSFHWJIVIDI-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@H]21 257281888 ORIZNRYUJPKNBC-PNPBPJFESA-N 461.562 3.611 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c2ccccc2O1 260770882 UPELTGUWBBNWNT-PGRDOPGGSA-N 458.580 3.721 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(F)cc2)cc1 260790445 DKHVLRJDMIASRM-SFHVURJKSA-N 456.539 3.950 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCC2 408619351 LTNRIYPKCOGHIP-AWEZNQCLSA-N 450.582 3.515 0 40 JHAB COc1cccc(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 408639902 HMECUCXCHPRWLT-SBQVSDJPSA-N 490.556 3.888 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408645060 UHKRZKQXYIUDCK-KLCOADPKSA-N 472.541 3.743 0 40 JHAB Cc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1Cl 409028654 PKMBSWWVUWMHEH-UHFFFAOYSA-N 478.739 3.658 0 40 JHAB Cc1c(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cnn1C(F)F 643550785 IUUGBKUFZOCDDE-QUCCMNQESA-N 496.580 3.833 0 40 JHAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cccc(OCCN(C)C)c2)Cc2ccc(F)cc21 643558126 JQXKVTAHMWJVHR-UHFFFAOYSA-N 498.643 3.876 0 40 JHAB O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1c2ccccc2CCc2ccccc21 932499 ZYVCFBDEVRUTMI-UHFFFAOYSA-N 471.542 3.989 0 40 JHAB COc1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)c(OC)c1 1320935 AYVDPJXCWYMXOI-UHFFFAOYSA-N 464.503 3.586 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccnc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1339423 JWXDZXDXZFTRHR-DEOSSOPVSA-N 486.557 3.567 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)s1 2717866 AVZSCMGTWDSBEH-UHFFFAOYSA-N 480.000 3.869 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc2ccccc2c1)Nc1ncc(C(F)(F)F)cc1Cl 3318324 JGBQXFVSZDFQLD-UHFFFAOYSA-N 465.815 3.819 0 40 JHAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(CC)cc1 6481343 UKDAGLBFTFZQGD-SFHVURJKSA-N 471.627 3.651 0 40 JHAB COc1cc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc(OC)c1OC 8605592 TVKRXWZXZKSUDY-UHFFFAOYSA-N 459.524 3.582 0 40 JHAB O=C(COCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 8709563 HPJDAXPWQIMUSS-UHFFFAOYSA-N 457.533 3.523 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 8767279 LQSJVSOGTKNXII-FQEVSTJZSA-N 492.649 3.538 0 40 JHAB COc1cc(C(=O)OCC(=O)NCc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 8824840 XQVMIISQBSRWJL-UHFFFAOYSA-N 480.492 3.633 0 40 JHAB CCOc1ccc(CCNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OCC 9004861 AVKZQVFFYCRLCQ-MRXNPFEDSA-N 469.607 3.739 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)n2C[C@H]2CCCO2)cc1 9126536 OITSPFFMMODZLF-OAQYLSRUSA-N 477.590 3.861 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(COc3ncnc4c3cnn4-c3ccccc3)nnc12 9130905 DLSWBYULAGMBSS-UHFFFAOYSA-N 480.532 3.942 0 40 JHAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21 9172561 KNWPRPOZHRTBHK-UHFFFAOYSA-N 460.552 3.666 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)N(C)C 9203195 GQFMMCGZMUABGD-UHFFFAOYSA-N 456.895 3.718 0 40 JHAB COC(=O)c1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9293397 RKNHEBBBRCJPIE-ZEQRLZLVSA-N 451.486 3.981 0 40 JHAB COc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl 9429395 NWSSPDRBWIANIH-XXBSYWEZSA-N 473.913 3.583 0 40 JHAB O=C(CCCc1nc2ccccc2s1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9578883 IDIJVGFZDMFYLI-UHFFFAOYSA-N 461.584 3.681 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)Cc2cccs2)s1 9600172 NEWIUBXINIOMEM-UHFFFAOYSA-N 462.578 3.688 0 40 JHAB COc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)c(OC)c1 9643552 FZMOBTAFLOAIPP-MHZLTWQESA-N 471.513 3.822 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9647298 YTIRKAXPTVUYAH-UHFFFAOYSA-N 458.562 3.812 0 40 JHAB O=C(Nc1nnc(CSc2ccccc2)s1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9667473 RWXSPFXPNQYLLB-MRXNPFEDSA-N 456.568 3.999 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2-n2cccc2)cc1 9737798 ZQCDXBQLPTZUIB-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2Cl)c(C)c1 9746297 OAXUBQFBRZEDAB-LJQANCHMSA-N 492.041 3.953 0 40 JHAB Cc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCCCC1 9863432 YTGJRUXETWXNSB-UHFFFAOYSA-N 466.607 3.687 0 40 JHAB COc1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 9885039 FGPGIXQMJIFXAL-UHFFFAOYSA-N 498.557 3.526 0 40 JHAB COc1ccc(C(=O)NCc2ccccc2Cn2cccn2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 10542809 JOXYQLLGQMKEDP-PMACEKPBSA-N 496.633 3.537 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3c2cnn3C)cc1OC 11681923 WFRNFSSXMLZVKN-QGZVFWFLSA-N 494.602 3.912 0 40 JHAB COc1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 12639554 RZEWCIIMEBYAKJ-UHFFFAOYSA-N 450.447 3.946 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(-n5nc(C)cc5C)cc4)CC3)n2)cc1 12759281 LBUUHCBVPFWFAL-UHFFFAOYSA-N 456.550 3.806 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCC(C)(C)N3CCCCC3)ccc2Cl)C1 12765630 LNEPTGGVWFVFBC-KRWDZBQOSA-N 456.052 3.755 0 40 JHAB CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1 12768509 WYERMGVMRCKUFJ-MRXNPFEDSA-N 451.386 3.903 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)cc2)cc1C 12793775 MKYUXMHYIBJLQC-FQEVSTJZSA-N 489.601 3.854 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSc1nnnn1-c1ccc(O)cc1 12850508 JKKRNIKKFJHSAD-UHFFFAOYSA-N 485.957 3.601 0 40 JHAB CCN(CC)Cc1nc(Sc2nnc(C3CC3)n2CCC(N)=O)c2c(C)c(C)sc2n1 12911258 HMEXXLUKHPJNRD-UHFFFAOYSA-N 459.645 3.645 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1OCC 12973524 DJKXZOODBIXUMN-NRFANRHFSA-N 456.539 3.753 0 40 JHAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12982172 HQSBONSUIKFMBY-UHFFFAOYSA-N 463.987 3.534 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12998279 FJAPDGSDACKSFJ-UHFFFAOYSA-N 494.951 3.567 0 40 JHAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13028503 GGIMEMPWSJLHGW-VWLOTQADSA-N 457.534 3.853 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)c(C)c2)cc1 13501305 BXVFAHISUMWBNX-UHFFFAOYSA-N 474.561 3.775 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 13501527 RANOBMBGUGERIX-XMMPIXPASA-N 498.967 3.579 0 40 JHAB Cn1c(SCCN2CCCC2)nnc1[C@@H]1CCCN1C(=O)Cc1c(F)cccc1Cl 13565257 NUHLPOJMGDLUBH-SFHVURJKSA-N 451.999 3.702 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccccc3)N2c2ccc(C)cc21 13655201 XKOMBGNMIFIQPY-GKHOJIDUSA-N 456.542 3.632 0 40 JHAB COc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)n[nH]2)cc1S(=O)(=O)N1CCCCC1 15860838 ACQCIIBLLXNAOM-QGZVFWFLSA-N 468.579 3.751 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cccc2ccccc12 15956718 PUUVTTBZTROTSW-AUHTVUCRSA-N 489.531 3.713 0 40 JHAB biogenic Cc1n[nH]c(C)c1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 16124547 RZAKZIKXNMHDPS-UHFFFAOYSA-N 474.486 3.647 0 40 JHAB Cc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 17964258 XCQAMEJMRALHKU-KRWDZBQOSA-N 452.532 3.693 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 19236456 KIGYBWCUEDDCMN-VWLOTQADSA-N 484.560 3.854 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1 19817674 ZBRYFMNGFGKQKO-QFIPXVFZSA-N 454.490 3.506 0 40 JHAB COc1cccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1 19941564 QIKLQGSFRHCZSP-AREMUKBSSA-N 499.619 3.858 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 20036204 JFOJXYWZJXOPAV-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(OC)c2OC)n2c1nc1ccccc12 20675349 VSYKFMGAUZJTSK-SFTDATJTSA-N 451.523 3.969 0 40 JHAB CCC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22248191 QOYNULIQVQSCSP-OXJNMPFZSA-N 453.004 3.933 0 40 JHAB O=C(NC(=S)Nc1nc2ccc(O)cc2s1)c1ccccc1I 22537261 KLRCPNJUEXVXCR-UHFFFAOYSA-N 455.302 3.733 0 40 JHAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1 22793449 QCRUYPOECHZSDK-UHFFFAOYSA-N 470.617 3.869 0 40 JHAB COc1ccccc1CNC(=O)Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O 23126165 JHRYRQLFRVLVJY-UHFFFAOYSA-N 450.882 3.544 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)c1ccc2c(c1)CCC2 23956011 YWSSTTAPKRXADL-UHFFFAOYSA-N 466.582 3.880 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccccc2C(=O)N2CCOCC2)cc1 24438808 QCBDDDWWOVLMJP-AREMUKBSSA-N 499.567 3.924 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NCCCN(C)c3ccccc3)n2C[C@H]2CCCO2)cc1 24758144 PCRSUYGYAQTJOM-HSZRJFAPSA-N 495.649 3.868 0 40 JHAB CCCn1c(CNc2cc(C(=O)OC)ccc2N2CCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 24978828 QJHHCEHNLMMTMN-UHFFFAOYSA-N 499.637 3.696 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(=O)c3cc(C)ccc3o2)CC1 32848130 XYYBNHCQAMGXFT-QHCPKHFHSA-N 468.937 3.817 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325579 BCVFPIXNSNLHDW-HSZRJFAPSA-N 492.645 3.797 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 34858767 YLVBBJIYRSQDDG-RUZDIDTESA-N 497.592 3.829 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)cc1 38172299 JUVHSACKESBSGG-UHFFFAOYSA-N 462.329 3.629 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=S)N[C@@H]1c1ccc(OCCC(=O)O)cc1 40152392 XNVULAQKGPCRLR-OAQYLSRUSA-N 458.511 3.952 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2 40400084 CJXDJZGRHVLFHC-NSHDSACASA-N 474.304 3.893 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1 41078193 XQUXZJYLXAKQEX-UHFFFAOYSA-N 479.562 3.790 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 44792500 RPOISVGEZZTSIC-UHFFFAOYSA-N 479.602 3.548 0 40 JHAB O=C(CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12)c1ccc(F)cc1 46047747 YHBITAYRPARTEY-UHFFFAOYSA-N 459.300 3.757 0 40 JHAB O=C(OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(CSC(F)F)o1 48300198 ODXDCZHKFJOUCQ-UHFFFAOYSA-N 452.479 3.770 0 40 JHAB CC1(C)Cc2cccc(OCC(=O)NCC3CCN(C(=O)Nc4ccc(F)cc4)CC3)c2O1 49523797 URZCRTQHCAIJGO-UHFFFAOYSA-N 455.530 3.978 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F 56946313 RLGLTGAAAGZUNG-HXUWFJFHSA-N 465.497 3.539 0 40 JHAB Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1 57429128 XASMESDFLKNABF-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)NCCC1=CCCCC1 67218925 FCQJWJRCQLTIBF-UHFFFAOYSA-N 478.940 3.873 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)cc1 67319887 ZYIXGCHWAPDEHQ-UHFFFAOYSA-N 456.568 3.700 0 40 JHAB COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3CO)cc2)cc1OC 72321405 XHQQGJNLWJCBIF-ATIYNZHBSA-N 494.519 3.556 0 40 JHAB biogenic,in-vitro O=C(Nc1sccc1C(=O)NC1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)cc1O 84429372 LNBFQDLTYSZHQC-UHFFFAOYSA-N 473.938 3.987 0 40 JHAB O=C(CN1CCC[C@H]1Cc1ccccc1Cl)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 84502439 NJVOADGLFPXYGK-LEWJYISDSA-N 453.048 3.695 0 40 JHAB O=C(Oc1cccc2cccnc12)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100394239 JNASBIMPKSETBB-FNAXAVMJSA-N 464.521 3.805 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 108914464 DAQDCVBXSWKXIK-AJGMTHFWSA-N 485.625 3.891 0 40 JHAB CC[C@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222635417 OYTJLAOGTTXOSL-GOSISDBHSA-N 478.954 3.975 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223054531 BEAYHGKMEAJRRW-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223460097 AWNGHRJDADMXKG-VWLOTQADSA-N 450.510 3.902 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O 223758416 AEHWZJQIHQNOJB-UHFFFAOYSA-N 469.401 3.534 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224220478 LCGHYHNOGOGDIV-JOCHJYFZSA-N 491.629 3.624 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224857981 NJAQUPJPMRHAPK-LJQANCHMSA-N 491.629 3.659 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 225030296 PPRMJJDAPVBIFF-INIZCTEOSA-N 463.372 3.780 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225237563 VTNVAZLRNIQOPJ-WOJBJXKFSA-N 491.629 3.704 0 40 JHAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1NS(C)(=O)=O 225449816 GROSMAZNNKOCAE-RTWAWAEBSA-N 455.609 3.586 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225456238 MQTYXRDDFUAHDS-OAHLLOKOSA-N 480.362 3.726 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)CC2)cc1 225483540 QPAZOOYWMQDAJQ-UHFFFAOYSA-N 488.997 3.758 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 225513249 AGICALOPSYMNKL-SFHVURJKSA-N 484.574 3.785 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225535662 SQEPINDSMPRECL-ZJSXRUAMSA-N 487.666 3.792 0 40 JHAB CN1CCN(c2cc(C(=O)N3CCC[C@H]3c3cccc(Cc4ccccc4F)n3)ccn2)CC1 257306847 SWGPFNHQODCSJZ-VWLOTQADSA-N 459.569 3.936 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260747778 OVIFPLMSZUZTQB-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3=CCCCC3)Oc3ccc(Cl)cc32)cc1 260848552 MZLHUAHANDHPBZ-JOCHJYFZSA-N 476.982 3.922 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260858683 AURUBXCEBDJBEP-OAQYLSRUSA-N 487.666 3.513 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260893712 MIXGYXNTZFCCAA-JOCHJYFZSA-N 487.666 3.731 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(Cl)cc1 408553567 AIERHMZEZVJGTQ-UHFFFAOYSA-N 459.955 3.564 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1 408588581 DEAMLXMTUYOCHK-UHFFFAOYSA-N 484.530 3.575 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408594547 SRSBIGRLMNEWCV-UHFFFAOYSA-N 474.922 3.945 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408667435 TZIFLLWFVSYADY-ROUUACIJSA-N 470.909 3.824 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c(OC)c1 408668906 VUKYJZATWAAANU-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)CC2)cc1 408681881 VAFIFLSWMNNLDX-UHFFFAOYSA-N 489.663 3.976 0 40 JHAB CC(C)N1CCC(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)CC1 643560167 NPASCBBURUTZJP-MHZLTWQESA-N 455.643 3.637 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2nccn2C(C)C)C(=O)Nc2ccccc2OCC1 2037981070 SWOQYWUOVRCPTK-AREMUKBSSA-N 467.614 3.849 0 40 JHAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 1325831 XWWWLQNXYIMTKW-UHFFFAOYSA-N 464.584 3.525 0 40 JHAB Cc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O 1985400 ASMNIBISPTYPNO-MRXNPFEDSA-N 486.480 3.704 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)C[C@H]2C)c1 2975271 AJXKBJFVIGPAPU-QGZVFWFLSA-N 480.590 3.614 0 40 JHAB CC[C@H](C)c1ccc(-n2c(SCC(=O)NCC(=O)OC)nc3cc(Cl)ccc3c2=O)cc1 3286982 GZKHDQPGPCFKHM-AWEZNQCLSA-N 473.982 3.934 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1 3328636 UBIYBWWVUDOMDX-UHFFFAOYSA-N 468.535 3.814 0 40 JHAB Cc1cccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3N3CCOCC3)C2=O)c1 3351950 RUAQQLIETAHGPG-PGMHBOJBSA-N 451.548 3.897 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1c2ccccc2C[C@H]1C 3370300 GQTUDOXYQPTDAD-BEFAXECRSA-N 460.983 3.713 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc2c(Cl)cc(Cl)cn12 3404075 BJKMZLBKLVCJSS-UHFFFAOYSA-N 452.367 3.788 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2cccc(C(F)(F)F)c2)cc1 3483489 ORXRJPHGONNQED-UHFFFAOYSA-N 478.496 3.913 0 40 JHAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CCC(C)CC2)cc1 6197597 TXIBWNISCXFMRH-NRFANRHFSA-N 460.003 3.888 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc(OC)c1OC 6289007 DROIGOUYBKVNIV-UHFFFAOYSA-N 491.525 3.640 0 40 JHAB COc1cc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC 8783326 VBLJWXWPBWHHOO-SANMLTNESA-N 465.477 3.859 0 40 JHAB biogenic,in-vitro Cc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)n[nH]2)c1 8845440 NRTUCVQEUWTUCT-CQSZACIVSA-N 466.563 3.802 0 40 JHAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)O 9033230 WJZAIXAIFJQAJF-HSGHKLBJSA-N 479.664 3.511 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(-c2ccccn2)nc2ccccc12 9096771 XWSZDQVAHYXUJW-UHFFFAOYSA-N 488.569 3.878 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1C 9106845 XEHDYAPXWAXSMM-IBGZPJMESA-N 451.591 3.559 0 40 JHAB Cc1ncc(CO)c2c1Oc1nc(-c3cccc(Cl)c3)nc(SCC(=O)N3CCOCC3)c1C2 9116238 WXZWEQQWCSAWNR-UHFFFAOYSA-N 498.992 3.640 0 40 JHAB NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCCC2 9368504 MMPDRXROKSLFTR-UHFFFAOYSA-N 495.626 3.725 0 40 JHAB Cc1cc(C)n(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)n1 9385912 OTMXBUMGDSJRLS-UHFFFAOYSA-N 487.025 3.720 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccs1 9461397 IKEHYNWQXQNAIT-UHFFFAOYSA-N 494.598 3.874 0 40 JHAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc2c(c1)OCCO2 9529554 MQDIRHTWFDESCU-UHFFFAOYSA-N 452.536 3.706 0 40 JHAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCO2)c1 9789565 AINKNKAJALAJPM-JOCHJYFZSA-N 480.586 4.000 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2Cc3ccccc3S2)c1 10127135 PUVSFWLOLUWVGF-OAQYLSRUSA-N 456.545 3.857 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)sc2C)cc1 10187031 GJCBVVUXDOUHNM-MRXNPFEDSA-N 463.606 3.980 0 40 JHAB COc1ccc(-c2noc(CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)n2)c(OC)c1 10276161 FPSMNLRENZYPGG-UHFFFAOYSA-N 480.428 3.920 0 40 JHAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 10314978 HBAFSEAIYGOOMD-UHFFFAOYSA-N 451.548 3.591 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1C 10443698 VNNMRRDSRHKUDG-UHFFFAOYSA-N 474.579 3.853 0 40 JHAB COc1ccc(Cl)cc1-n1nnc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1C 11691851 VVANGMGEUOTKJQ-UHFFFAOYSA-N 457.874 3.981 0 40 JHAB Cn1cc(OCc2ccccc2)c(=O)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12069860 NZWOCKVQBBEHEH-UHFFFAOYSA-N 471.479 3.946 0 40 JHAB Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 12556221 XRUICEMIETWRMM-UHFFFAOYSA-N 484.666 3.664 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1 12579215 NAFLQCQXZASWCV-UHFFFAOYSA-N 493.629 3.787 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nccn2-c2ccc(C)c(C)c2)CC1 12604041 KUXFQHQENUEHBT-UHFFFAOYSA-N 491.661 3.927 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCSc2c(F)cccc21 12622696 CYCLNKFWYOOXCX-MRXNPFEDSA-N 478.489 3.746 0 40 JHAB CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(CNC(C)=O)s2)cc1 12630675 XEKMAJVNZIOQQX-UHFFFAOYSA-N 473.576 3.836 0 40 JHAB CCCCn1c(=O)c(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccc21 12692791 INPFXTPYDXLYGV-UHFFFAOYSA-N 487.526 3.892 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(Br)cc4)CC3)n2)cc1 12760076 SUUDRDUMNUPBOZ-UHFFFAOYSA-N 471.355 3.531 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1ccc2c(c1)OCO2 12892478 ISZYBQRNDUGCOW-WNSKOXEYSA-N 469.538 3.554 0 40 JHAB biogenic Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 12998683 JTJAWOUEEZASJI-MRXNPFEDSA-N 492.801 3.857 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 13018197 RVGDSSBZMYQTFC-HNNXBMFYSA-N 465.381 3.658 0 40 JHAB Cc1cccc(N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)c1C 13039174 DAZDEWAJMNUEJJ-UHFFFAOYSA-N 458.488 3.664 0 40 JHAB Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 13140858 GRTZDYMZNURNBL-UHFFFAOYSA-N 472.485 3.738 0 40 JHAB CC(C)(C)c1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)n(-c2ccccc2)n1 13163825 QPEGCQZQRBNGKT-HXUWFJFHSA-N 474.561 3.700 0 40 JHAB O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1 13585833 HBPOUALQTLGBLO-UHFFFAOYSA-N 452.557 3.793 0 40 JHAB Cc1ccc(CCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 13668669 CFEJQCYCAAFPAG-UHFFFAOYSA-N 491.657 3.864 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)Sc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1 14083954 XXKYTYCDMNPTSH-HNNXBMFYSA-N 499.452 3.898 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)CC1 14271725 OCRPFKHNKZMJRC-FMIVXFBMSA-N 456.999 3.925 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 15229747 BESCFVMXSZJEKQ-UHFFFAOYSA-N 452.576 3.866 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)sc(Cc2ccc3c(c2)OCO3)c1C 15980994 MYWKWSSVPDCBIU-HUUCEWRRSA-N 474.579 3.600 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2Cl)CC1 16681551 HYAKKMYNOLQBME-UHFFFAOYSA-N 493.029 3.635 0 40 JHAB COc1ccc(Cn2nccc2NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(OC)c1 18234888 HFOOOHPSDIXNNL-UHFFFAOYSA-N 481.512 3.900 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(N3CCCCC3)n2-c2ccc(C)cc2)CC1 19420755 GYUPVZXIQVRFJY-LJQANCHMSA-N 485.654 3.848 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1Cl 19931892 QIBDBAJUJUNBGX-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1OC 20008319 RTMJOMHJDDDNCK-VGSWGCGISA-N 486.565 3.610 0 40 JHAB COc1ccccc1-n1c(=O)n(Cc2cc(C)ccc2C)c(=O)c2c(C(=O)N3CCCC3)cc(C)nc21 20357146 WTYKTNRXHYLXAX-UHFFFAOYSA-N 498.583 3.766 0 40 JHAB CC(C)c1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 20900680 PNVYUKQPJMJBQY-IBGZPJMESA-N 481.412 3.744 0 40 JHAB COc1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccc(F)cc3)CC2)c1 21656970 OPFBTHFXAWRQCJ-UHFFFAOYSA-N 453.543 3.682 0 40 JHAB CN1CCN([C@@H](CNC(=O)COc2ccc(OCc3ccccc3)cc2)c2cccs2)CC1 22931539 ZGQPRIKOBQKCEZ-DEOSSOPVSA-N 465.619 3.811 0 40 JHAB CCCCCc1nnc(NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)s1 22975171 XUJOYPJTWMUEEF-UHFFFAOYSA-N 473.418 3.726 0 40 JHAB COc1ccccc1CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1cccs1 23992728 DEWSAUVGGSDNLL-UHFFFAOYSA-N 473.620 3.648 0 40 JHAB NC(=O)[C@@H]1C[C@H](O)CN1c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCCC3 24773308 HGKNPCZCDHJFKC-BBRMVZONSA-N 475.039 3.941 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1ncnc2c1cnn2-c1ccccc1 24975877 NUCQXNDZMRWKQM-GOSISDBHSA-N 461.547 3.596 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c1 24977788 IWAUBRIHTQMKCL-UHFFFAOYSA-N 470.572 3.842 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1NS(=O)(=O)c1cccs1 25329253 IUTYOJGPZVQYPT-UHFFFAOYSA-N 455.605 3.943 0 40 JHAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1 32719088 AQBSJGVCTRTMMQ-UHFFFAOYSA-N 492.919 3.979 0 40 JHAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1 32748213 ZMIPHHGQGIBDJA-UHFFFAOYSA-N 471.598 3.507 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccccc2)c1 34880073 IAGYWIVHCMRODT-LJQANCHMSA-N 468.575 3.772 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCC(Cc3ccccc3)CC2)cc1C 39986255 BVEKCWHIPUBUME-UHFFFAOYSA-N 458.624 3.886 0 40 JHAB O=C1C[C@@H](C(=O)Nc2cccc3ccccc23)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 40390687 LWIHJTKWENMFGF-HXUWFJFHSA-N 465.513 3.550 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Cl)c2=O)cc1 57428110 HBYYFXOQKOWYIH-UHFFFAOYSA-N 469.950 3.964 0 40 JHAB CCC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(-n3ncc(C(=O)OCC)c3C)cc2)C1 58223822 OOGOXPZKVNNMMO-FXAWDEMLSA-N 454.571 3.514 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)Cn3c(-c4ccc(F)cc4)c(C)sc3=O)CC2)c(F)c1 58292344 DXLNZQUUQTZVJF-UHFFFAOYSA-N 471.529 3.715 0 40 JHAB Cc1cccc(C)c1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67197266 KXVJHWZIZWBDQQ-UHFFFAOYSA-N 452.312 3.576 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 67218934 USANNOTXVRJBKA-UHFFFAOYSA-N 488.935 3.915 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CSC3=Nc4ccccc4CS3)CC2)cc1 95950605 WQJPKRROFOLMDQ-UHFFFAOYSA-N 454.621 3.745 0 40 JHAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)NC[C@H]2CCCN3CCCC[C@H]23)C12CCCC2 96343865 ODHLAEZTVHTILR-HUVFLSCGSA-N 453.627 3.566 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1 96371234 ROZHJQGHBXNRBL-MRXNPFEDSA-N 453.891 3.596 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)n2nnc3ccccc32)c(C)c1 100877263 AEWDXOCFAGWXFQ-ASDGIDEWSA-N 489.535 3.778 0 40 JHAB O=c1c(CN2CCN(c3ccc(Cl)cc3)CC2)coc(O)c1CN1CCc2ccccc2C1 101374056 MMDKFFURERPZPV-UHFFFAOYSA-N 465.981 3.879 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(NC(C)=O)cc3)C2=O)cc1 102760300 DSHAQGUAJNATGI-KMDXXIMOSA-N 457.486 3.705 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O 113965197 OMQBXYVPQFOZFN-UHFFFAOYSA-N 450.004 3.543 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223148789 CVAJGNCHGMCKCE-HXUWFJFHSA-N 494.057 3.828 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223726142 YNJFLLODSXDQLV-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB CCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 224900525 PPWUCGTWTAAJJM-UHFFFAOYSA-N 480.999 3.754 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225535773 WPORBOBMJWZRMH-XUZZJYLKSA-N 487.666 3.792 0 40 JHAB O=c1sc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2n1Cc1ccccc1 225741635 JXDZRPORPGEAEJ-UHFFFAOYSA-N 483.590 3.761 0 40 JHAB C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(F)c(F)cc2OCC(=O)O)C1 257228966 FWANLISUIYJLRT-MIZPHKNDSA-N 483.895 3.932 0 40 JHAB COc1cccc(CN(CC(=O)O)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(C)cc2)c1 257261480 LHMIAAXINUBRNV-VWLOTQADSA-N 472.541 3.684 0 40 JHAB COc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)c1 257262280 LKUOFJPSUYIWAF-IBGZPJMESA-N 456.506 3.878 0 40 JHAB CCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1C 260749539 WAAQCMJOMCOOEZ-RUZDIDTESA-N 480.586 3.709 0 40 JHAB COc1ccc2c(c1)CCC[C@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801678 KTPGKMYIGFYNSW-HTAPYJJXSA-N 462.999 3.943 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 260830770 HKJIFPQTRYJRRB-QGZVFWFLSA-N 482.558 3.783 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 260886189 GONSRXKCQJXMSR-OAQYLSRUSA-N 469.003 3.787 0 40 JHAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1 408597380 YWWDMDTZJRSJPK-INIZCTEOSA-N 459.568 3.662 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1 408614622 FKXDFRIUUBZGLE-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN1c2ccc(C)cc2-c2ccccc2S1(=O)=O 408627660 OJFMKCREJUYVFJ-UHFFFAOYSA-N 450.516 3.986 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408639631 GJPSNOOVRINXQS-VRAFFPSXSA-N 476.504 3.628 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1C 408657075 IIYBEBFODCQWQM-YUXAGFNASA-N 460.530 3.942 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408661664 GOHCKUQOQSHQKL-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)s1 408682723 GTBQMMZXGMOPPP-UHFFFAOYSA-N 469.361 3.517 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1C(=O)N1CCCC1 408693478 WGFNLHULGOQJPB-UHFFFAOYSA-N 469.028 3.796 0 40 JHAB Cc1cccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)c1 408926800 QXEOSBRFBNSAQL-UHFFFAOYSA-N 467.566 3.678 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 409390891 MBLWXQNGOCNERR-UHFFFAOYSA-N 482.558 3.668 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1)[C@H]1Cc2ccccc2O1 505686972 YKLNXYHUZKWEGV-AREMUKBSSA-N 494.551 3.708 0 40 JHAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 575424683 VJTCOZIZSBHPQU-QFIPXVFZSA-N 470.701 3.644 0 40 JHAB N[C@H](Cc1cccc(F)c1)C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643557088 WLQGKZLJIIBRDZ-XMMPIXPASA-N 481.612 3.616 0 40 JHAB Cc1cnc(C(=O)N2CCNC(=O)c3cccc(c3)Cc3cc(C4CC4)ccc3OCC2)cn1 643568922 OOMBVXBBQVCKPT-UHFFFAOYSA-N 456.546 3.518 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cnc(C)nc3C)Cc3ccccc31)N2Cc1cccnc1 643578265 KWCZQCQRIZANSD-FTJBHMTQSA-N 498.631 3.921 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)OCc1ccc(CC(=O)O)cc1 669370062 YSQFLGASUQRLGI-FQEVSTJZSA-N 477.554 3.906 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)NCc4ccc(C)cc4)cc3)CC2=O)cc1 1889139523 QDAOWABPPFAKAK-OAQYLSRUSA-N 457.530 3.925 0 40 JHAB O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CCN1CCOCC1 930399 FFPLYASSGZAOFC-UHFFFAOYSA-N 488.451 3.906 0 40 JHAB COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1 2416703 WRXSCNZNDABVKN-SJJVXOANSA-N 494.572 3.811 0 40 JHAB COc1ccc(/C=C/C(=O)N[C@@H](C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)C(C)C)cc1 3325043 LXDABNWKPZNUOT-OGECGYFKSA-N 469.563 3.507 0 40 JHAB Cc1cccc(-n2c(SC[C@H]3CCCO3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3348061 SCZLPBOKAOIMAH-LJQANCHMSA-N 458.609 3.764 0 40 JHAB CCO[C@]1(C)O[C@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2O1 5372748 ROLYREVEODSZNZ-YBMFQFDFSA-N 492.568 3.567 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 6550641 QWWXEURGJBCTEQ-DEOSSOPVSA-N 479.533 3.834 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCN(C)CC2)cc1 8783021 QSKKWECNKCMOLZ-UHFFFAOYSA-N 463.603 3.778 0 40 JHAB COc1cc(OC)c2c(C)c(CC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(=O)oc2c1 8878035 XGQJTLMFIYAZQG-UHFFFAOYSA-N 450.491 3.510 0 40 JHAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1ccc(Cl)cc1 9015277 LCNBNVYRQVPNDG-UHFFFAOYSA-N 463.969 3.584 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3 9034064 PRHLVRMUEIFWNO-QFIPXVFZSA-N 486.524 3.577 0 40 JHAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1ccccc1F 9126122 LWFWUGUTRVAVMQ-UHFFFAOYSA-N 456.495 3.891 0 40 JHAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)c(F)c1F 9193633 FPBFMCSGUDSKOX-XMMPIXPASA-N 453.420 3.732 0 40 JHAB CCCCn1c(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 9200291 NMSCBUQDSZHBAW-OAQYLSRUSA-N 484.622 3.982 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC[C@H]1COc2ccccc2O1 9222836 WFBIFIKCZORDCW-SFHVURJKSA-N 462.531 3.635 0 40 JHAB Cc1sc2nc(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)[nH]c(=O)c2c1C 9468959 YBRNAELQCDMCIE-UHFFFAOYSA-N 464.638 3.853 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c1 9492523 TXXFHJFAOJKYDA-UHFFFAOYSA-N 489.598 3.968 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)c1 9510826 RUDJFRHJVKHTAH-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCOc1ccc(C(C)(C)C)cc1 9544811 NCYNMCOMDHSNEC-UHFFFAOYSA-N 490.622 3.811 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(c3nc4ccccc4n4c(C)nnc34)CC2)cc1OC 9561345 VASOZJAQOGAQEX-UHFFFAOYSA-N 474.565 3.526 0 40 JHAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9727297 ZPYKUGAGURTDGC-UHFFFAOYSA-N 450.973 3.732 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1ccc(C)cc1 9796807 TXWDEAUTUUSIQB-UHFFFAOYSA-N 455.569 3.613 0 40 JHAB NS(=O)(=O)c1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c(Cl)cc1Cl 10544593 REBKQHKMWXDAST-LLVKDONJSA-N 453.351 3.537 0 40 JHAB COc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC 12706025 SWXJBIDFKLBUSK-LPHOPBHVSA-N 460.958 3.683 0 40 JHAB COc1ccc(C(=O)N(c2ccc(F)c(Cl)c2)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1OC 12706078 ZGDHGMYWWXTOPD-RHSMWYFYSA-N 464.921 3.827 0 40 JHAB C[C@@H]1CN(Cc2csc(NC(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)n2)C[C@@H](C)O1 12734536 ZWHYMFNJKQTMDR-QFSBIZTOSA-N 467.016 3.847 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(c2ccccn2)CC1)NCC1CCCCC1 12748718 QDEUYJPROHOCIC-UHFFFAOYSA-N 452.624 3.833 0 40 JHAB CCOC(=O)[C@@H]1CSCCN1Cn1nc(-c2c[nH]c3ccccc23)n(C[C@@H]2CCCO2)c1=S 12755324 LDEXEMPIRDVZAI-JXFKEZNVSA-N 487.651 3.679 0 40 JHAB CCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccc(Cl)cc1 12773601 LOIYDUGDZUOPIG-UHFFFAOYSA-N 479.027 3.932 0 40 JHAB CCOC(=O)/C=C1\SCC(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccccc1F 12799123 CVWKPEBVEXENKU-MOSHPQCFSA-N 485.562 3.597 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCC(C)C 12888093 IHPQBGLGZYQLPV-WRSRFLKKSA-N 486.616 3.941 0 40 JHAB biogenic COc1ccc(-c2coc3cc(OCC(=O)N[C@H](CO)Cc4ccccc4)ccc3c2=O)cc1 12897948 OZSMBUZKVRJVCE-FQEVSTJZSA-N 459.498 3.567 0 40 JHAB biogenic CCc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc(OC)c(OC)c4)C3=O)c2cc1Cl 13040712 UWCDTETWLXGJNK-XMMPIXPASA-N 470.909 3.993 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C 13041288 GMJBVFZFYQISIZ-QFIPXVFZSA-N 472.611 3.954 0 40 JHAB O=C(CNC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccccc1Br 13117576 YMTZNGYJDCLSBW-MRXNPFEDSA-N 466.335 3.710 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1 13847464 QEWSUVHDNGHYTQ-UHFFFAOYSA-N 457.596 3.934 0 40 JHAB CC[C@@H](OC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)C(=O)c1ccccc1 13856720 DQYXKFVPUBIHOU-MAUKXSAKSA-N 463.317 3.691 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc3)CC2=O)cc1 13857098 ACSUSBRSRKQLKL-KNKFLJJHSA-N 488.540 3.579 0 40 JHAB O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 14120085 YLKUZIYQRIXLBF-VQIMIIECSA-N 480.615 3.616 0 40 JHAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(C)cc4C)cs3)c2)CC1 14393150 SCEKKZVZRUGKDC-UHFFFAOYSA-N 498.630 3.532 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCCn3cnc4ccccc43)CC2)c(C)c1 15137658 BSODISYQCGWTIO-UHFFFAOYSA-N 468.623 3.569 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@](CC)(c2ccc(F)cc2)C1=O 15545209 IISGIKRBTCUXHD-QHCPKHFHSA-N 485.541 3.533 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OCC 15966364 XSLCHEHUUABNOP-QGZVFWFLSA-N 478.586 3.901 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(OC(F)F)c(OC)c2)c1 16044677 HIMWQRCXLLWEKH-UHFFFAOYSA-N 458.483 3.588 0 40 JHAB COc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1 16363651 UTINFTNJBNMIMY-UHFFFAOYSA-N 454.383 3.986 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O 16619209 SBQOUWCHFVDNAH-NDEPHWFRSA-N 492.620 3.937 0 40 JHAB COc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 19220982 CSUWWLTWTLSZQD-UHFFFAOYSA-N 464.566 3.602 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)c1 20018041 WBFIVIYWNQFBJD-HNNXBMFYSA-N 466.987 3.635 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N[C@H](C)c1cccc(Br)c1 20021756 BRDDWXTZPKIARX-OAHLLOKOSA-N 469.401 3.700 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 20049189 DRIPKXHHPWLBPS-UWJYYQICSA-N 476.595 3.525 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C)cc1 20236238 TZEUJHNUHXZADM-UHFFFAOYSA-N 487.965 3.590 0 40 JHAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308889 SNOIIHZHSIHALT-DEOSSOPVSA-N 462.546 3.768 0 40 JHAB C[C@H]1Cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449681 PZOCNMBSMOSKBY-FQEVSTJZSA-N 493.604 3.924 0 40 JHAB O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20454571 ALTRLLBEIWGQGB-UHFFFAOYSA-N 493.408 3.912 0 40 JHAB OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCc3ccccc3C2)[C@@H]1O 20464698 BRWJYTKTHLVCTC-GIFPIDKJSA-N 494.582 3.515 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1 21025797 PKOMXCQAGQQSNY-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OC1(CCCCC1)O2 21047121 IBDDBVFEHDPICL-UHFFFAOYSA-N 459.520 3.692 0 40 JHAB Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)n1 22263780 NRZXVAYRNVPJKG-UHFFFAOYSA-N 452.580 3.964 0 40 JHAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(C)c4)c(=O)n32)cc1 22570396 ZOOHGFIUQOKACB-YJADQXIJSA-N 462.571 3.504 0 40 JHAB Cc1cc(O)c([C@@H](c2cccc(F)c2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 22697992 UAYPGSYUSOTNKH-HHHXNRCGSA-N 485.563 3.751 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nnc(NC(=O)C[C@H]3C=CCC3)s2)c(=O)n(-c2ccccc2)n1C 23325142 DNOKVAOSYRJQDZ-HOTGVXAUSA-N 498.634 3.750 0 40 JHAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc(F)c(F)c4)C3=O)c2)cs1 23956052 QVZNBVAYGDRURL-JOCHJYFZSA-N 456.474 3.802 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4cccc(C)c4C)C3)n2)o1 24786354 DSIFWMRJNMEFOG-MRXNPFEDSA-N 452.536 3.648 0 40 JHAB CSc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)N1CCOCC1 26117950 AKBVMDUDSREBST-UHFFFAOYSA-N 482.627 3.949 0 40 JHAB O=C(CSCc1cc(=O)n2ccsc2n1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 26394582 KXKGIFTYOGASRI-QGZVFWFLSA-N 457.577 3.514 0 40 JHAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 27131539 NQXXOXJYTXJWEI-UHFFFAOYSA-N 499.596 3.750 0 40 JHAB CSc1cccc(N2C[C@@H](C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2=O)c1 32808579 QKYBCHLYQHMCCL-IBGZPJMESA-N 499.658 3.525 0 40 JHAB CC[C@H](C(=O)N1CCC(C(=O)Nc2ccccc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 32810626 MCPIATIFUJNOOL-HXUWFJFHSA-N 452.946 3.822 0 40 JHAB O=C(Cc1csc(Cc2ccccn2)n1)Nc1ccc2nc(N3CCOCC3)sc2c1 32915810 WIDVFDLPOZNGIV-UHFFFAOYSA-N 451.577 3.756 0 40 JHAB NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)ccc1F 33062655 RGRRWGWWHLYDAV-UHFFFAOYSA-N 492.326 3.740 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 33223184 QTPQSNXFDXQADP-UHFFFAOYSA-N 469.651 3.531 0 40 JHAB CN1C(=O)N[C@@H](c2ccc(OC(F)F)cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 36419424 UDYDMJVXEOHVTJ-IGCXYCKISA-N 450.385 3.796 0 40 JHAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1 39978725 FFSCYTSOKBFQEO-UHFFFAOYSA-N 453.882 3.583 0 40 JHAB O=C1C[C@H](C(=O)Nc2cccc3ccccc23)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 40390689 LWIHJTKWENMFGF-FQEVSTJZSA-N 465.513 3.550 0 40 JHAB Cc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 41077576 UUYSWPGXHLMCNP-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43741292 AHPHQJCTZGBEMP-QYOOZWMWSA-N 478.504 3.809 0 40 JHAB biogenic O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCC2)cc1 44857247 PNBVLIQAEVCFFH-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc(Cl)c(Cl)c1 44857327 DEDHOKLVOXQGDU-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB O=C(Nc1ccc(I)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44899748 CYAQICOETIUPFL-UHFFFAOYSA-N 484.359 3.859 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H](C)n3nc(C)cc3C)c(Cl)c2)c1 48313317 DVGJIGRERIOOLS-HNNXBMFYSA-N 490.969 3.940 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCSCC3)c(Cl)c2)o1 58163031 WYDGXJHOVPULAT-UHFFFAOYSA-N 458.005 3.815 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(C)cc1 59427905 ULZRASDABRIKOA-ZRELAVNMSA-N 482.989 3.660 0 40 JHAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1 61927170 KYDQUBWBTKKFFT-UHFFFAOYSA-N 494.592 3.739 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 64165758 SMOKTNLPARAYGW-VLVQHTJOSA-N 455.942 3.936 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@@H](C)CCc5ccccc5)nc34)n2)c1 67218844 XWKOXPLGLBJSEB-IBGZPJMESA-N 482.544 3.659 0 40 JHAB CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C 67323250 XNVQHQUYGDCHCC-UHFFFAOYSA-N 460.307 3.942 0 40 JHAB Cc1nc([C@@H](NC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)c2ccccc2)n[nH]1 69432578 HHODWONPDJYGRL-IBGZPJMESA-N 453.959 3.654 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1 72216411 NUURSEIPFLPDOC-JOCHJYFZSA-N 486.638 3.973 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc(OC)c(OC)c3)n2)cc1F 98211435 DXGROEZQJQJOIW-UHFFFAOYSA-N 466.469 3.686 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1C 102025580 ULYLPVSVZUYLKA-XKGZKEIXSA-N 450.354 3.621 0 40 JHAB CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 198767438 GAAVJEMZITUZOC-XBUSSCQASA-N 485.543 3.612 0 40 JHAB in-vitro COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCc2ccccn2)cc1 222956307 QJVXABGDRMHWAN-SFHVURJKSA-N 467.953 3.856 0 40 JHAB COCc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 223494216 QIRGKFYCFABSPX-UHFFFAOYSA-N 470.547 3.684 0 40 JHAB CCCOc1ccccc1CCCNC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1 223723098 DOJRGKAZWYLHAF-JOCHJYFZSA-N 462.612 3.778 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224185334 RSWDMSROKWJRHA-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225064989 ZZDCRLBWOAOLIO-NRFANRHFSA-N 487.666 3.562 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(C)c(Cl)c3)S(C)(=O)=O)ccc21 225115678 CVLWKYKXHDDNEC-ZDUSSCGKSA-N 468.000 3.838 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225145734 JEYZJOYUDIOOBT-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225179448 XVVOFOBKZKLMFL-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225565579 RYUALMFDNJZCER-XUZZJYLKSA-N 487.666 3.792 0 40 JHAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225609355 ZEBOBJLDYJCXBG-GOTSBHOMSA-N 467.570 3.670 0 40 JHAB CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(I)cc1)c1ccc(Cl)cc1 225951016 NLEXYVOXMRDXJJ-OAHLLOKOSA-N 478.739 3.564 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)cc1 257199913 ABGJSTNJQKVAIY-IBGZPJMESA-N 457.534 3.813 0 40 JHAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2cccnc2Nc2cccc(OC)c2)cc1 257219400 DGQLVHCRBSDXRN-XMMPIXPASA-N 460.534 3.888 0 40 JHAB O=C(c1cccc(-n2cnnc2)c1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 257261875 LJDJJAILYZQUKM-GOSISDBHSA-N 462.941 3.895 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2OC)cc1C 408551810 MPTYCUKQJXGBTP-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1c(Cl)cccc1Cl 408588967 DGCXTSSCORLAJH-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB COc1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408591367 LONGIFDYHUJCRV-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1 408644011 COICKPUKENFMPH-ZDUSSCGKSA-N 495.757 3.954 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 408733132 DXTPUIIFIDRKGR-XZOQPEGZSA-N 461.521 3.754 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccc(C)cc1 408823808 GIGJNUDDVLEDML-WLJFKGHSSA-N 482.989 3.769 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408836018 PFNAFXVCNAXVOT-QFVBLGFASA-N 462.571 3.586 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)CC1 409116920 MMPRZWQAXBIUEA-UHFFFAOYSA-N 470.422 3.725 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)CC2=O)c(OC)c1 575443454 JDIVDSOHAUKHFL-OXJNMPFZSA-N 450.539 3.837 0 40 JHAB COc1ccc(C(=O)N2CCC([C@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)c(OC)c1 2055759343 NLCCAQBHKBUTIS-RUZDIDTESA-N 491.588 3.964 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3ccc(=O)oc3c2)cc1 627465 BWQMULHTWTVJGT-QFIPXVFZSA-N 463.511 3.597 0 40 JHAB biogenic COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1 927736 YGFDUWHAAOUZMI-UHFFFAOYSA-N 488.548 3.569 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2ccc(C)cc2C)c(Br)c(OC)c1OC 954897 ATGCFMHIAOQLHK-UHFFFAOYSA-N 452.301 3.887 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2096388 FMCGJXRTDIOWFL-MSYCTHLASA-N 492.526 3.505 0 40 JHAB biogenic CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl 2616850 JJOHHGVOPZDZQQ-UHFFFAOYSA-N 458.902 3.699 0 40 JHAB COc1cc(-c2cc(C(=O)OCC(=O)NCC(F)(F)F)c3ccccc3n2)cc(OC)c1OC 2664024 GUFDJHFMGHJBSD-UHFFFAOYSA-N 478.423 3.763 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1 2694853 NSUXLLMLSHUWMY-UXBLZVDNSA-N 459.549 3.707 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1cccnc1Cl 3430897 ZUURMSQCYLFQGY-UHFFFAOYSA-N 486.377 3.749 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6282918 FVBYQCKUVXLNDE-ZJSXRUAMSA-N 492.624 3.838 0 40 JHAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 8452054 OFBVJAOFOKDQRH-HKBFDHSMSA-N 455.096 3.592 0 40 JHAB O=C1N/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1Cc1ccccc1 8461788 ULFUZZKHLQAQFX-RIYZIHGNSA-N 499.102 3.852 0 40 JHAB Cc1ccc(CN(C)C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)o1 8751250 QPFJRUBTDLJHBX-HXUWFJFHSA-N 468.579 3.673 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)NC[C@H](O)c4ccccc4)c(C)c13)CCC(C)(C)O2 8765136 UWSOIWDHYKRPCT-IBGZPJMESA-N 451.519 3.606 0 40 JHAB biogenic CC(=O)c1ccc(OCCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)cc1 8767904 ZYSRGNZHSOJZGX-UHFFFAOYSA-N 464.518 3.890 0 40 JHAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 9026492 SNHJAQKFBGXWAP-UHFFFAOYSA-N 454.552 3.839 0 40 JHAB COc1cc(C(=O)O[C@H](C)C(=O)N2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl 9181132 SEXVTIKYFZAFKW-CQSZACIVSA-N 468.333 3.985 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302533 SSLAAKBKOWTXBT-UHFFFAOYSA-N 498.421 3.512 0 40 JHAB CCOC(=O)CCCSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)C[C@@](C)(CC)OC3 9346405 NKWWYCPTPCKJLD-HXUWFJFHSA-N 460.585 3.567 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3cccnc3Cl)cc2)cc1 9367480 OROKDNYXJFLOFW-UHFFFAOYSA-N 489.937 3.730 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1=O 9426539 VAJPQXRGZMHCQA-NRFANRHFSA-N 477.586 3.807 0 40 JHAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NN1C(=O)NC2(CCCCC2)C1=O 9440857 HMMHHTGYGCZHHP-UHFFFAOYSA-N 467.576 3.736 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9462228 LXTPNBSZRNOTPS-UHFFFAOYSA-N 452.580 3.546 0 40 JHAB O=C(Nc1nccs1)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl 9464434 DBLLVYOWLMLCOP-HNNXBMFYSA-N 456.376 3.978 0 40 JHAB Cc1ccccc1OCc1nnc(SCCCC(=O)N2CCOCC2)n1-c1ccccc1 9609702 YOUGETFWOAVPHA-UHFFFAOYSA-N 452.580 3.886 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl)c1ccccn1 9613962 SRTSEBKDCXBLPS-INIZCTEOSA-N 459.955 3.583 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCc1cn2cc(Cl)ccc2n1 9672226 YAQMXJSRFZNTSE-GOSISDBHSA-N 456.351 3.687 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc6ccccc56)CC4)ncnc32)cc1 9851443 ZXYKBVTUHPVIJO-UHFFFAOYSA-N 479.544 3.725 0 40 JHAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)OCc3cc(=O)n4c(C)csc4n3)nc2n1 9958857 FYPFCBQDMQCCMV-UHFFFAOYSA-N 492.586 3.768 0 40 JHAB O=C(Cc1csc(-c2ccsc2)n1)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 11186323 ZIVLBFLHICCJTN-UHFFFAOYSA-N 469.588 3.835 0 40 JHAB Cc1nn(C(=O)c2cc3ccccc3oc2=O)c(C)c1NC(=O)c1cc2ccccc2oc1=O 11565645 VOOVJSMBZBFIAU-UHFFFAOYSA-N 455.426 3.654 0 40 JHAB CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)[C@H](C(=O)c2ccccc2)n2ccccc2=O)CC1 12285480 DOXZMCWQLPGZBO-SANMLTNESA-N 485.584 3.560 0 40 JHAB O=C(NC1CCCCC1)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 12376834 SRJZKURUHSAHON-JOCHJYFZSA-N 455.580 3.541 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 12393971 AVXHWQPDZDZGCM-OKILXGFUSA-N 479.002 3.537 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(C)c(Cl)c2)c(N)c1S(=O)(=O)c1ccc(C)cc1 12415208 UOVORLJQXSOBJB-UHFFFAOYSA-N 465.000 3.929 0 40 JHAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1-n1cccc1 12515604 AATCXOHENGMKDI-UHFFFAOYSA-N 461.946 3.725 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CNc1ccccc1C(=O)NCCc1ccccc1)OCO2 12610378 OOTVZISUECBPJX-UHFFFAOYSA-N 459.502 3.641 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1 12932932 KDNCJRPLZVBNGP-HXUWFJFHSA-N 483.634 3.864 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Oc1ccc(OCc2ccccc2)cc1 13096628 UARRVIIAVKEDKC-DEOSSOPVSA-N 451.544 3.948 0 40 JHAB O=C(Cn1nnc(-c2ccc(F)cc2)n1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 13118134 VZVNAVDDBBVUFI-UHFFFAOYSA-N 451.483 3.545 0 40 JHAB O=C(Cn1nc2c3scc(-c4ccc(F)cc4)c3ncn2c1=O)Nc1ccc(F)cc1F 13349966 DWXGNJMBBQQBKS-UHFFFAOYSA-N 455.421 3.829 0 40 JHAB C[C@H](Sc1nnc(-c2ccccn2)c(-c2ccccn2)n1)C(=O)c1ccc2c(c1)CC(=O)N2 13566524 ZZPZYWJGSCCPTP-AWEZNQCLSA-N 454.515 3.854 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCCN2CCCCC2)cc1)c1cccc(Cl)c1 13669540 MBUWIGFCWWEXRX-UHFFFAOYSA-N 464.031 3.912 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 13671626 ZPTOFWPJVZRSNR-OAQYLSRUSA-N 475.614 3.785 0 40 JHAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)cc3C2=O)c1 14653808 FECVNVBOJPONSB-UHFFFAOYSA-N 477.542 3.607 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)c1ccc2c(c1)OCCO2 15027490 ZTFWCYOGAHQOEP-OAQYLSRUSA-N 464.971 3.679 0 40 JHAB O[C@@H](CSCc1nnc(-c2ccccc2)o1)[C@@H](O)CSCc1nnc(-c2ccccc2)o1 15108921 RTJUVEVAHNDQMY-ROUUACIJSA-N 470.576 3.675 0 40 JHAB COc1ccc(Cn2c(S[C@@H](C)C(=O)Nc3c(C)nn(C)c3C)nc3ccccc3c2=O)cc1 15752970 VEBZRVBKPVERCI-KRWDZBQOSA-N 477.590 3.923 0 40 JHAB Cc1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1I 15984043 CSIVBXNNJPNIDK-UHFFFAOYSA-N 461.303 3.955 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3OC)N(C)C)cc2)cc1 18011490 HRMMDWQQTMQDJT-DEOSSOPVSA-N 497.617 3.927 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc4cccc(F)c4c3C)CC2)cc1OC 18130322 DSIGOCCBNIXQCN-UHFFFAOYSA-N 478.567 3.513 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1 18217148 CYMCKQYQAXSQGN-VWLOTQADSA-N 497.705 3.984 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(-c3ccc(O)cc3)cc2)NC(=O)N[C@@H]1c1ccco1 18407576 IQUQMBCBKIYSHF-JOCHJYFZSA-N 462.458 3.680 0 40 JHAB CCc1cc2c(COC(=O)CCc3nc(-c4ccc(OC)c(OC)c4)no3)cc(=O)oc2cc1O 18627155 GRVIJTYHSAKYDT-UHFFFAOYSA-N 480.473 3.804 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1OC 20005800 RAMPUDMPPLHUQA-ZEQRLZLVSA-N 494.613 3.787 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(Cl)cc1 20637105 DGQYPFBQLFCCDA-PMACEKPBSA-N 475.376 3.522 0 40 JHAB COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4cc(OC)cc(OC)c4)c3n2)cc1 21663764 RDMJOXGUJDXTBW-UHFFFAOYSA-N 484.512 3.981 0 40 JHAB O=C(c1ccc2c(O)nc3c(-c4cccc(F)c4)nnn3c2c1)N1CCN(c2ccccc2)CC1 21867462 FTPLWIHCUURLLE-UHFFFAOYSA-N 468.492 3.752 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)n2)C[C@@H](C)O1 22325591 OHDCELVPBDUBSM-CALCHBBNSA-N 486.619 3.805 0 40 JHAB Cc1cc(C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)n1Cc1ccc(F)cc1 22916354 ZSDDFXCEFWFMIN-UHFFFAOYSA-N 480.559 3.870 0 40 JHAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 23819355 XKXJJMUSOOXAJG-UHFFFAOYSA-N 462.413 3.591 0 40 JHAB CCOC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)o1 27914612 IMVLRQNNYOIFPY-UHFFFAOYSA-N 497.573 3.659 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3CN3CCOCC3)n2C(C)C)cc1 29808818 NJPXPEXMWVAYGZ-UHFFFAOYSA-N 495.649 3.775 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1 32126605 UQCYBIMDDCMDGQ-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(N2CCC(C)CC2)n1C[C@H]1CCCO1 32876388 DSJKSFLGZYWPPT-GOSISDBHSA-N 459.616 3.741 0 40 JHAB COc1cc(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cc(Cl)c1OCC(N)=O 32906992 QWXCGGQXHTYHNM-UHFFFAOYSA-N 467.881 3.791 0 40 JHAB CCOc1ccc(NC(=O)CN2C(C(=O)OC)=C(c3ccccc3)c3ccccc3S2(=O)=O)cc1 32984910 PUEOCHDKWFNARD-UHFFFAOYSA-N 492.553 3.661 0 40 JHAB COc1ccccc1CN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2C2CCCC2)CC1 35290729 BIKKCHFXXIKVBX-AREMUKBSSA-N 492.624 3.721 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)Nc1ccc(Br)cc1 40149628 HLYOXGCFNIDMHJ-UHFFFAOYSA-N 451.752 3.787 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 41156344 KZAAKKBYGBXDHY-GOSISDBHSA-N 456.955 3.840 0 40 JHAB COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Sc3nncn3C)n2)cc1OC 59431858 BLXKZXQUVBQPJB-UHFFFAOYSA-N 496.553 3.673 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1ccc2c(c1)CCC2 67219457 AAYWKWCCRDHONA-UHFFFAOYSA-N 486.919 3.994 0 40 JHAB Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)nnn1CC(=O)Nc1ccc2c(c1)OCCO2 67322502 BAADELNHQLYQQT-UHFFFAOYSA-N 462.293 3.556 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(C)(=O)=O)ccc21 100873566 QMIXHZRPWKKGSH-VZCXRCSSSA-N 483.409 3.646 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1I 222620002 ZGQWRSVNJMILQT-UHFFFAOYSA-N 473.317 3.619 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)cc1 222775418 NANUKGXFOOLHPF-UHFFFAOYSA-N 494.613 3.999 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 222777107 ZZJFJGQWOOBPKB-UHFFFAOYSA-N 496.585 3.597 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223092614 MOKMDINCPSEHHB-KSSFIOAISA-N 485.002 3.788 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223709428 FZJXOVGYUWOBNV-FGZHOGPDSA-N 465.531 3.664 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(F)cc2)cc1OC 223847867 KIONXHFFCBBIGP-UHFFFAOYSA-N 464.559 3.735 0 40 JHAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc21 224780991 FWKILMWNHNPHNK-UHFFFAOYSA-N 472.617 3.930 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2c(C)cccc2C(C)C)S(C)(=O)=O)cc1OC 224858241 PNMWNAVELUHZPE-UHFFFAOYSA-N 462.612 3.998 0 40 JHAB Cc1nccn1Cc1ccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1 225300030 RZYIZHCJWIXKBM-UHFFFAOYSA-N 452.312 3.982 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 225390613 DIHGPFIEXOXDQR-PMOQBDJRSA-N 497.646 3.611 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)C)cc1 225674079 RUODEWUZXGALNC-SFHVURJKSA-N 459.546 3.751 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(OCC)c(Cl)c3)cc2)CC1 226061922 FEKRFPIRHJLCQU-UHFFFAOYSA-N 494.997 3.593 0 40 JHAB Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N[C@@H]3Cc2ccccc2)sc2ncn(C)c(=O)c12 257239459 HPIKNLUCVRXGNF-BLLMLAHUSA-N 462.619 3.660 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3C(=O)c3cccc(OCC(=O)O)c3)O[C@@H]21 257264671 LVOOGDCCRWGZRJ-AWWSKVOZSA-N 467.518 3.691 0 40 JHAB Cc1ccn(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c(=O)c1 257285423 PHAVBGHPVMVNHH-IBGZPJMESA-N 465.985 3.739 0 40 JHAB O=C(C[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CC[C@@H]1Oc1ccc(F)cc1)N1CCCCC1 257290536 QDIUCHBGUXYICY-PXNSSMCTSA-N 496.505 3.740 0 40 JHAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)cc2F)C1)N1CCOCC1 257297236 RGLWQQDWNGGAGA-VWLOTQADSA-N 476.495 3.654 0 40 JHAB O=C(c1cccc(Cn2ccnc2)c1)N1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1 257341605 ZLASQOPCSXQBRB-VWLOTQADSA-N 466.589 3.538 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 260921304 TYROPQDFOUUGES-VXKWHMMOSA-N 487.666 3.873 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 260989205 PNTMDSWFCFRVNU-LEWJYISDSA-N 487.666 3.655 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)cc1OC 408554956 VVJYJBRKPDPPRF-CQSZACIVSA-N 483.384 3.506 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)c1C 408615743 RQKMYHVXQMTTHJ-LJQANCHMSA-N 461.518 3.583 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl 408628265 VRNXJHZFEIIPIC-UHFFFAOYSA-N 450.296 3.607 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)cc3)C(=O)[C@@H]12 408656015 FDHWVWLDNDAIDE-DAQNBYSMSA-N 458.514 3.801 0 40 JHAB CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1 408713358 VFJYOEPFPVERAT-UHFFFAOYSA-N 493.632 3.700 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OC)C2=O)ccc1Cl 409150292 BFVIREHMCZJYEM-RQZCQDPDSA-N 490.921 3.819 0 40 JHAB CCC[C@H](C)NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 409313943 PXDFLLLKOKIJMV-HNNXBMFYSA-N 486.375 3.791 0 40 JHAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)N2CCCC2)c(OCC)c1 409370324 OWHQSMUYKRKJCR-QFIPXVFZSA-N 471.579 3.854 0 40 JHAB Cc1cc(C(=O)N2CC[C@@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)nc(N2CCCCC2)n1 1848355789 OFMZXKVIVWPZMD-HSZRJFAPSA-N 455.946 3.670 0 40 JHAB O=C(NC1CCCCC1)[C@H](c1ccccn1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 800032 RHTQBOBTENXBAS-FQEVSTJZSA-N 463.456 3.891 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2cccc(C(F)(F)F)c2)cc1 894021 KJXKURKZZWBNQT-GOSISDBHSA-N 456.486 3.504 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(C)c1 903496 LLZXVTIAGQLRHU-QFIPXVFZSA-N 464.545 3.658 0 40 JHAB COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1OC 1459574 MVQFRUUXXMZFDP-UHFFFAOYSA-N 471.481 3.565 0 40 JHAB Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2135283 LXRUOIZEFNBILZ-RBZFPXEDSA-N 498.919 3.830 0 40 JHAB biogenic O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(C(F)(F)F)cc1 2653338 PWMAHFSKCNTMEN-UHFFFAOYSA-N 482.436 3.572 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1C 2662839 NPBKHEZQHVCGMT-UHFFFAOYSA-N 496.541 3.671 0 40 JHAB Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)c1 2692232 KUJFBJSSDQALBR-UHFFFAOYSA-N 494.500 3.649 0 40 JHAB aggregator CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc(N3CCCC3=O)cc2)C1=S 2729230 OGMOLJPTKKTOMK-HXUWFJFHSA-N 485.009 3.813 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)NCc3ccco3)c2)c(C)c1 3332291 ADYOYWGSMKVPBW-QGZVFWFLSA-N 456.520 3.559 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3ccccc3)nnc12 3473511 VMBRRYYEEMZCNE-UHFFFAOYSA-N 499.596 3.852 0 40 JHAB OCC(CO)(CO)NC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 3628226 HPMBBGJAHXMHII-VWLOTQADSA-N 496.607 3.795 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1ncnc2ccccc12 8745761 JNFIPZIIEOIGSW-UHFFFAOYSA-N 454.552 3.601 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2ccccc2F)CC1 9020138 NLIQPQTWLWUDCZ-UHFFFAOYSA-N 468.529 3.643 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c1 9125032 RUNLEXDRXIHUEP-VLIAUNLRSA-N 462.930 3.682 0 40 JHAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9125601 WMLKNMGPZTZBGV-UHFFFAOYSA-N 472.485 3.767 0 40 JHAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 9289565 GJCBULXZKKXVJT-OAQYLSRUSA-N 453.495 3.541 0 40 JHAB CCN(C(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)c(C)c1)(C3)C2)[C@H]1CCS(=O)(=O)C1 9389819 GYYYULIXSKRELF-YPRUWYEXSA-N 487.662 3.720 0 40 JHAB O=C(NCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 9441226 SAAQQIIOVQEADQ-UHFFFAOYSA-N 470.289 3.547 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9494555 IGCAVUQDOOKYKX-SANMLTNESA-N 495.482 3.810 0 40 JHAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)o2)cc1 9666007 MEBABULACVYOSW-UHFFFAOYSA-N 488.569 3.859 0 40 JHAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9690628 CWTIQPJRGHWUSN-UHFFFAOYSA-N 467.547 3.528 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(C)Cc2ccc(OC(F)F)c(OC)c2)cc1 9862552 RFQDYAVREQUEOV-UHFFFAOYSA-N 485.553 3.669 0 40 JHAB O=C(NCCSCc1ccccc1F)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 10282155 AJQBDALBGOIGKY-UHFFFAOYSA-N 456.992 3.927 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 12531072 VJXYSCNWWFOAPU-JXFKEZNVSA-N 493.354 3.504 0 40 JHAB CCn1c(CSc2nnc(C(F)(F)F)n2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12577686 SLBJQBLZNBJQPR-UHFFFAOYSA-N 488.561 3.670 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 12703481 KEQTZKSEAVBBRU-XMMPIXPASA-N 488.548 3.976 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1 12812614 BPNMYANBGLTSJA-GOSISDBHSA-N 474.633 3.850 0 40 JHAB O=C(Cn1c(=O)cnc2ccccc21)NCCCCOc1ccc(OCc2ccccc2)cc1 12914452 TYPDBEDJXLOEKY-UHFFFAOYSA-N 457.530 3.951 0 40 JHAB Cc1ccc([C@@](O)(CCNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)C(F)(F)F)o1 12973545 RDPTYFSLHATRGO-NRFANRHFSA-N 451.420 3.972 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)c(C)c1 12984843 ZVRSSQFBBKNPPX-UHFFFAOYSA-N 489.544 3.702 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1 12995635 KSHHKTOSUKWZRT-UHFFFAOYSA-N 452.960 3.713 0 40 JHAB COc1ccc(CN(C)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1 13058801 ZLLCRSNREKRJDL-UHFFFAOYSA-N 475.545 3.597 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)oc3=S)CC2)cc1 13071806 OTXMDRYLEQTATG-UHFFFAOYSA-N 458.609 3.789 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 13108107 ANRIAHRPXHLTFG-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB CNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1 13128127 KQUSYPRPMKAYMQ-UHFFFAOYSA-N 476.049 3.529 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500369 CLTVTRITPGVABC-ZCYQVOJMSA-N 487.608 3.797 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504632 PFPOXCGRUFCCHI-RUZDIDTESA-N 458.541 3.781 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506736 PACIBDAFFHKPAS-QHCPKHFHSA-N 481.574 3.913 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)CC1 13669605 KBSYXSPEEIKIIN-UHFFFAOYSA-N 499.416 3.985 0 40 JHAB O=C(CS[C@H]1CCS(=O)(=O)C1)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 14228270 KCCXMLJOXOHCJU-VIFPVBQESA-N 484.477 3.996 0 40 JHAB COc1ccc(Br)c(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c1 14572113 XATBHJNAIXDAIX-HNNXBMFYSA-N 472.339 3.516 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1c2c(nc3ccc(C)cc13)CCCC2 14696704 RXLSJYLTYQXIIO-UHFFFAOYSA-N 453.564 3.933 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1 15967619 PNXBTSJDAGGTCW-WYNJNVBPSA-N 485.971 3.546 0 40 JHAB biogenic COC(=O)c1sc2nc(COC(=O)C(C)(C)Oc3ccc(Cl)cc3)[nH]c(=O)c2c1C 16581584 PHNGIRSYICYXEE-UHFFFAOYSA-N 450.900 3.634 0 40 JHAB COc1cn(CC(=O)Nc2c(C)cc(C)cc2C)c(CN2CCN(c3ccccc3)CC2)cc1=O 16994135 DGIOUOPUCJQDEN-UHFFFAOYSA-N 474.605 3.743 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@H](C(=O)N(C)C)c3ccccc3)nc2c1 17743125 DXFQZFQNQLUMKO-FQEVSTJZSA-N 453.564 3.761 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc4nsnc34)n2C[C@@H]2CCCO2)cc1 19077651 NURWDFKPJXBTAP-INIZCTEOSA-N 482.591 3.868 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 20368237 KSEAHVIUWPDGPH-UHFFFAOYSA-N 472.588 3.946 0 40 JHAB Cc1ccccc1N1C(=O)c2ccccc2N[C@@H]1COc1ccccc1C(=O)N1CCOCC1 21085598 WTMBLNDMRWOQNM-VWLOTQADSA-N 457.530 3.945 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1C 22268580 HUAOUUGWFNKGTI-XMMPIXPASA-N 495.601 3.880 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(S)nc2c1)Cc1ccccc1 23236761 SENMKVJGRRHWHX-LJQANCHMSA-N 476.577 3.716 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2c(OC)cccc2C(N)=O)cc1OC 23659209 FJIMKDVNKXUIND-SFHVURJKSA-N 495.557 3.630 0 40 JHAB CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)c1cc(Br)ccc1Br 24750059 UUGLJWXHTMNNHS-UHFFFAOYSA-N 459.163 3.909 0 40 JHAB C[C@@H](NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCCO2 24989302 BZQUCLHVZPIKPF-HZPDHXFCSA-N 485.585 3.770 0 40 JHAB CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1C)C(C)C 25258372 XOTHEGATXMRNBW-XMMPIXPASA-N 452.599 3.539 0 40 JHAB Cc1cccc(Nc2nnc(SCC(=O)NCc3ccccc3CN3CCOCC3)s2)c1 27234388 XJCORTMMNRRTSX-UHFFFAOYSA-N 469.636 3.831 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Oc3ccccc3OC)cc2)c1 28781579 VDGFNHJMPJFLDF-UHFFFAOYSA-N 471.487 3.862 0 40 JHAB C[C@@H]1[C@@H](NC(=O)CC(C)(C)C)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@@H]12 30883708 LGZBVQKVXZUYSN-HFVUWPSASA-N 463.707 3.579 0 40 JHAB biogenic,in-vitro O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Br)cc1)N2c1ccccc1F 32640865 XTIGNSVOMCSJFY-DOTOQJQBSA-N 455.374 3.863 0 40 JHAB COc1ccc(N2C[C@H](C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)CC2=O)c(OC)c1 32678683 KQVRDLSSLZGSRD-OAHLLOKOSA-N 496.951 3.951 0 40 JHAB Cc1ccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(C)cc4Br)nc23)cc1 33308940 QYCBWDMNCMCHIQ-UHFFFAOYSA-N 468.311 3.701 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)c1 33782942 SPHRCPBPJKXMTH-UHFFFAOYSA-N 474.384 3.547 0 40 JHAB COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 35152077 YUUZDHBPBBMZQL-IPEBZGMUSA-N 498.557 3.587 0 40 JHAB O=C(c1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1 35509638 YOYFPSLPKJKVEI-UHFFFAOYSA-N 483.956 3.569 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccc3ccccc23)c1 57315625 NVPDQJUGJMDXNW-UHFFFAOYSA-N 462.575 3.505 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1 57425486 QUYRWPHRGPLNLX-UHFFFAOYSA-N 451.573 3.923 0 40 JHAB O=C(CCNC(=O)c1cc(F)ccc1Br)Nc1ccc(CN2C(=O)CSC2=O)cc1 62581575 DLARZOWRVDFEMR-UHFFFAOYSA-N 494.342 3.542 0 40 JHAB Cc1ccc(Cl)cc1N1CC[C@H](CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)C1 62620660 TUCHLGKRUAXNGK-GOSISDBHSA-N 482.021 3.831 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67205002 GLNWDABUGCMRPC-DEOSSOPVSA-N 483.012 3.950 0 40 JHAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)Nc1ccccc1 67289094 YSMMPSRUQXWPCY-UHFFFAOYSA-N 451.280 3.967 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21 67291979 SOVHNWMHMIOWPZ-UHFFFAOYSA-N 497.507 3.577 0 40 JHAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)Nc3ccccc3)cc2)[C@H]1CO 72321208 RZZFJULUMLGXQW-DENIHFKCSA-N 452.536 3.557 0 40 JHAB biogenic,in-vitro CC(C)(C)c1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1 97996351 ITFARIYHRGKHFJ-XSFVSMFZSA-N 483.565 3.706 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 100399005 ROLIEAZDNUADHE-PNDBAJDVSA-N 482.536 3.511 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3C(C(=O)Nc4ccccc4)=NN(c4ccc(C)cc4)[C@@H]3C2=O)cc1 100982848 GSKSIMHTEPVOHS-VWNXMTODSA-N 468.513 3.767 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 102115368 FFRDWYPMUDMHGE-CALCHBBNSA-N 462.527 3.700 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)ccc2Cl)cc1 102135213 FFQWVHCKISKFLD-AUNMJURBSA-N 472.950 3.851 0 40 JHAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 107882078 NRDJVFIKCSFAEB-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 108153969 VXYJTLHZXGTQOA-WOJGMQOQSA-N 492.509 3.705 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O 205690859 SGEKLIIFBNLZNU-ONNFQVAWSA-N 465.119 3.517 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)c2cccc(OC)c2)C1 222609921 QRWYIBYPEIQNOX-MRXNPFEDSA-N 466.987 3.811 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222923767 IZWVGIDTKODRSC-RUZDIDTESA-N 493.629 3.744 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223074123 XTGADOMMCHGYFY-MRXNPFEDSA-N 477.399 3.952 0 40 JHAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223243406 YKAJVFGESYLIRR-VXKWHMMOSA-N 450.564 3.964 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223583443 ZWDMBBVEIDIAHF-UHFFFAOYSA-N 486.565 3.706 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccc4ccccc4c3)C2)cc1 223645708 NBERHRWUNLTWHZ-JOCHJYFZSA-N 452.576 3.744 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccc(F)cc2)cc1 224071912 SUJNJNFJPNBCPP-UHFFFAOYSA-N 486.565 3.842 0 40 JHAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)s2)cc1 224192561 VJTKNTUNTRXSEQ-UHFFFAOYSA-N 490.582 3.533 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccccc2Cl)cc1OC 224374278 HMDNTLBLQXMDLW-CYVLTUHYSA-N 470.909 3.916 0 40 JHAB CCc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 224797727 BLZAVXGCIGSLDC-UHFFFAOYSA-N 457.640 3.707 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)ccc21 225152455 FMCVZYIDSVMTQT-UHFFFAOYSA-N 491.591 3.558 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225233654 LYMYPCZHAARMRU-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H]1CCCc2ccccc21 225637679 QYWSVFXUQWSGJP-QHCPKHFHSA-N 456.608 3.996 0 40 JHAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)cc1 225719772 NRGVMNYVQBQQKZ-UHFFFAOYSA-N 474.564 3.523 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCc3ccc(-n4ccnc4)cc3)ccc2n1Cc1ccccc1 225745983 CZZZTTYBQYLTAW-UHFFFAOYSA-N 476.583 3.776 0 40 JHAB CCc1nc2cc(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc2n1C 225895107 NZEACAUTOXZIHK-XMMPIXPASA-N 454.530 3.860 0 40 JHAB Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]31)C(=O)N2 230038145 LLJXKGUBFDFFLN-DOUCHOMGSA-N 494.526 3.783 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 245229539 AMUNUHTVZGNSHN-IFOBJOEFSA-N 468.525 3.777 0 40 JHAB C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4=O)cc3)[C@@H]1CCC[C@H](O)[C@@H]2O 257252626 JVMGXZSETYOWHS-YWDHUMEGSA-N 492.616 3.556 0 40 JHAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)nc(C)n3C)[C@@H](c2ccc(OC(C)C)cc2)C1 257293179 QOLGXUDTGPBKTR-RUZDIDTESA-N 463.582 3.513 0 40 JHAB COc1ccc([C@H]2CN(C(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)CCN2C(C)=O)cc1 257307985 TUZHNDKTFIKTKC-XMMPIXPASA-N 459.550 3.891 0 40 JHAB CC1(C)CC2(CCN(CC(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)CN1S(C)(=O)=O 257343025 ZRCUJVKCCYGMSI-UHFFFAOYSA-N 485.650 3.730 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260767987 VTYSIWMZMUWWIE-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)CC1=O 408647555 UURAGVLATSWFRD-CYBMUJFWSA-N 451.306 3.845 0 40 JHAB Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)ccc(Br)c1Cl 408647567 VATBLTIFCVUHHW-LBPRGKRZSA-N 469.719 3.534 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c(C)c1 408649756 AGGMJTGMAIHBCS-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)cc1 408671647 ZSMAMEZSRYRNET-UHFFFAOYSA-N 466.412 3.796 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)cc1 408694521 JAXZXEIFSVCMAG-UHFFFAOYSA-N 470.422 3.888 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)c1 409132968 YUJUPUAJNLSJAS-INIZCTEOSA-N 481.578 3.522 0 40 JHAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409366513 SXOQHHNOJKNPAV-UHFFFAOYSA-N 465.913 3.890 0 40 JHAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3nc(C)c(SCC(N)=O)s3)nc2n1 582195481 FTXOONKJPNXPMI-UHFFFAOYSA-N 499.647 3.628 0 40 JHAB O=C(CN1CCC[C@@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCCc1ccccc1 585272920 KQOKXFHOPYPVNO-QHCPKHFHSA-N 451.394 3.948 0 40 JHAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)Cn3ccnc3)Cc3ccccc31)N2Cc1ccccc1 643589337 QAPMZCNSGXESCR-IZZNHLLZSA-N 471.605 3.702 0 40 JHAB CS(=O)(=O)N1CCC[C@H](c2nnc3sc(/C=C/c4ccc(-c5ccc(F)cc5)o4)nn23)C1 1501040502 UUNHDZJMYZKEFW-GDXASINISA-N 473.555 3.894 0 40 JHAB COc1ccc(NC(=O)N2CCC3(CC2)CC(=O)N(Cc2ccncc2)c2cc(C)nn23)cc1 1772596434 HNWJJBVTRVEAEF-UHFFFAOYSA-N 460.538 3.555 0 40 JHAB COc1ccccc1NC(=O)c1sc2ncn(CC(=O)OC3CCCCC3)c(=O)c2c1C 645489 VDIPBQRIFCJWCF-UHFFFAOYSA-N 455.536 3.903 0 40 JHAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)c(Br)c1 1104392 PWLCRQZPIPFGDE-OAHLLOKOSA-N 460.255 3.952 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 1326937 OKJCCJQRXHJLKF-UHFFFAOYSA-N 478.528 3.730 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@@H]1c1cccc(Cl)c1Cl 2325188 GOKCURQDZIKZSB-INIZCTEOSA-N 461.301 3.972 0 40 JHAB O=C(COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2 2648078 STZNERXHVMULJN-ROUUACIJSA-N 486.471 3.886 0 40 JHAB O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NC(=O)[C@H]1COc2ccccc2O1 2650001 OSUQFQWEHAILRA-JOCHJYFZSA-N 481.888 3.559 0 40 JHAB Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1 2712529 GHOOMJYTXLTZBD-UHFFFAOYSA-N 487.847 3.600 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1Cl 3269613 NDZMHCDSJCUWDQ-UHFFFAOYSA-N 492.915 3.983 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C[C@@H]1CCCO1)C(=O)CNC(=O)c1cccs1 8624714 NVBQCMRLPXTBOG-REWPJTCUSA-N 485.650 3.840 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)o2)c1 8751067 YYPYRKCRDRWKMB-HXUWFJFHSA-N 486.619 3.879 0 40 JHAB CCOC(=O)[C@@H](NC(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1ccc(OC)cc1 8753526 HQNMJSIVJUYLOI-SFHVURJKSA-N 490.306 3.607 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8994981 DDUWHMVFYJUSAB-DEOSSOPVSA-N 468.598 3.630 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 9063438 YDGSHIYIVLMAOV-UHFFFAOYSA-N 462.015 3.975 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 9095389 OPMAQIKEEMZHMS-UHFFFAOYSA-N 457.577 3.520 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC4(CC2)OCCO4)c2sccc23)cc1 9116976 BZHKNWBHWQFFAQ-UHFFFAOYSA-N 499.618 3.639 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc(F)cc1 9128885 YEHWDORBFXIMOW-ROKPMTFOSA-N 469.582 3.631 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3cccs3)cc2)c(=O)n(-c2ccccc2)n1C 9220092 ZZUPIRZOALTIIT-UHFFFAOYSA-N 496.614 3.619 0 40 JHAB Cc1ccccc1C(=O)NCCn1cc(SCC(=O)NC[C@H]2CCCO2)c2ccccc21 9394479 OCQNSAOWOJUBFF-LJQANCHMSA-N 451.592 3.767 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCC(c2nc3ccccc3s2)CC1 9607914 CSUAAIJGBJGCTK-UHFFFAOYSA-N 465.547 3.649 0 40 JHAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl 9747910 JQLNFDSIZCXTSB-INIZCTEOSA-N 484.405 3.682 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N[C@@H]2CCSc3ccccc32)c1 9748246 IAAOPXIUXQLDTF-HXUWFJFHSA-N 459.637 3.894 0 40 JHAB Cc1cccc2c1N(CC(=O)NCc1ccccc1)C(=O)[C@@]21SCC(=O)N1c1ccc(F)cc1 9753074 PRZOBBLTGVPNRC-SANMLTNESA-N 475.545 3.730 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1 10302974 JBTQBMIZGYMODA-UHFFFAOYSA-N 471.348 3.636 0 40 JHAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2c(=O)[nH]1 11475534 JNHCURNGGXTJLH-AWEZNQCLSA-N 475.954 3.669 0 40 JHAB O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(C/C=C\c2ccccc2)CC1 12377470 JJBGBDXTXPCKJE-TWGQIWQCSA-N 453.542 3.684 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12389891 GGKFNDAHKNHJEZ-HNNXBMFYSA-N 484.343 3.704 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1 12414585 PCAWNJORLOGJAD-UHFFFAOYSA-N 493.994 3.694 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 12489771 QCOXSHBCCKEPSM-URXFXBBRSA-N 495.576 3.687 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccc(Cl)cc1 12532025 GCAVRGDKYBMZCS-IBGZPJMESA-N 483.417 3.747 0 40 JHAB CC1CCN(Cc2nc(N3CCN(C[C@H]4CCCO4)CC3)c3c4c(sc3n2)CCC4)CC1 12553122 PMNZIURDJVVTEU-LJQANCHMSA-N 455.672 3.713 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 12554348 GFFFLXMOAMWNSS-LSDHHAIUSA-N 487.603 3.996 0 40 JHAB CCN(CC)C(=O)[C@@H](OC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 12803948 ODYMHCFNQBOWDF-QHCPKHFHSA-N 472.607 3.936 0 40 JHAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Oc1ccc3c(C(F)(F)F)cc(=O)oc3c1)C2=O 12853071 HSBFOYZWQFLNDM-AMXDTQDGSA-N 480.439 3.854 0 40 JHAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1OC)C(=O)C(C)(C)O2 12876064 HGHPRZWVVLTRIN-UHFFFAOYSA-N 453.539 3.756 0 40 JHAB CN1CCN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@H](c2ccccc2)C1 13006143 CJLRTGZBSCLYRL-BEWKRWDNSA-N 467.635 3.780 0 40 JHAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13112759 IQLSVGFGDFVPQL-CYBMUJFWSA-N 457.458 3.851 0 40 JHAB CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4)c3)nc2s1 13368004 NDCLHBGSFIPSQU-UHFFFAOYSA-N 450.520 3.871 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccco2)C(C)C)c1 13502802 GYLVFDRDMUURIO-RUZDIDTESA-N 497.617 3.549 0 40 JHAB CC(C)CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13506579 XKYDJVBIXUWNTE-HSZRJFAPSA-N 457.546 3.823 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccc(OC)cc2OC)cc1)S(=O)(=O)c1ccccc1 13584975 JSHXYWLDAMKWBL-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13681354 MLPWNGKPHBHHSR-MRXNPFEDSA-N 485.389 3.961 0 40 JHAB CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)C(=O)N(CC)CC 13764768 CXTUMSMFQRXCKN-QGZVFWFLSA-N 469.302 3.949 0 40 JHAB C[C@H](O)CN(C[C@@H](C)O)c1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 13768846 ZNWCYJCBRPXWQM-OKILXGFUSA-N 468.579 3.919 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14105993 FTHJTAHERQBHCE-PKOBYXMFSA-N 479.440 3.987 0 40 JHAB C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)N1CCN(C(=O)c2ccncc2)CC1 14124706 UCNFNTJNKKHIDZ-FDDCHVKYSA-N 491.979 3.852 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 14257345 APCVOPRHICHWHG-VOSMRYOYSA-N 480.611 3.529 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 14358366 WOEJFDBUYRYHFD-SANMLTNESA-N 457.486 3.531 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1C 15019257 WVARQBXOHYRFSY-MRXNPFEDSA-N 451.552 3.649 0 40 JHAB COc1cc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)ccc1O 15081150 BTFGJIULZXAVOG-YKKMPQLRSA-N 488.540 3.718 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc(C(F)(F)F)c2)CC3)cc1 17050876 XAVVHTPGTKOWKX-UHFFFAOYSA-N 468.497 3.667 0 40 JHAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2Cl)cc1 17315296 SWCUGJHLGBQTKX-UHFFFAOYSA-N 469.954 3.579 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 19221851 KYFJWYJGRZMMTJ-QHCPKHFHSA-N 475.572 3.629 0 40 JHAB CCCOc1ccc([C@@H]2[C@@H](C(=O)OCC)C(=O)N(CCCOC)c3nc4ccccc4n32)cc1 19818434 RTVCIDBKBURAIC-DHIUTWEWSA-N 465.550 3.977 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20019526 OHKQPZFMEFIFJV-HUUCEWRRSA-N 469.401 3.782 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccccc1Br 20237632 DRYQIMAVJBCFSA-UHFFFAOYSA-N 491.860 3.918 0 40 JHAB COc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1OC 20483870 OVOMSWWDCBVHMC-QGZVFWFLSA-N 476.595 3.768 0 40 JHAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)ccc1Cl 20491559 KFGDJYLDPVUMIQ-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(OC(C)=O)cc4)s3)CC2=O)cc1 20577720 XCVKFHKOCWYFBB-QGZVFWFLSA-N 450.520 3.799 0 40 JHAB COc1cc(NC(=O)[C@H](CCSC)N2C(=O)[C@H]3CCCC[C@H]3C2=O)c(OC)cc1Cl 21676018 RVBMVRSTMBJXBO-ZENOOKHLSA-N 454.976 3.593 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 22020405 AZMCWUMKGZJNMJ-UHFFFAOYSA-N 476.576 3.535 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 22249108 XHXLNMOOBQOEDQ-IBGZPJMESA-N 450.988 3.943 0 40 JHAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)CC1 22610146 RZOURIMRRDRILH-HXUWFJFHSA-N 473.533 3.863 0 40 JHAB COc1cc(Br)c(CCNC(=O)CCc2ccc3c(c2)OCCO3)cc1OC 24706113 PZCICTMPYBMVCJ-UHFFFAOYSA-N 450.329 3.529 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCc2ncc(-c3ccccc3)o2)NC(=O)N[C@H]1c1ccc(C)o1 24970040 JJKNGYCSNOMLSN-QHCPKHFHSA-N 479.489 3.590 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113720 YYXSLFMRSKEQTG-JOCHJYFZSA-N 486.933 3.706 0 40 JHAB C[C@@H]1CCCCN1C(=O)c1ccc(CNC(=O)C[C@@H](NC(N)=O)c2ccccc2Cl)cc1 27477989 YBPOQFMBTUJKBD-IIBYNOLFSA-N 456.974 3.771 0 40 JHAB Cc1cc(Cl)ccc1C[C@@H](O)CN1CCN(C[C@H](O)COc2ccc(Cl)cc2C)CC1 27530952 HOMAWCZWSDXOJZ-PKTZIBPZSA-N 467.437 3.571 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c(C)c1 32639984 ZJDXGALSHOYUBU-RBUKOAKNSA-N 464.012 3.670 0 40 JHAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 32708038 SWHVYIYALFNGLC-ZHZULCJRSA-N 496.508 3.897 0 40 JHAB COc1ccc(-c2noc(CCC(=O)O[C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)n2)cc1OC 32776320 SFHVYVHUUJKTJZ-CVEARBPZSA-N 465.506 3.596 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccc4ccccc4c3)c2)C[C@@H](C)O1 32876709 YGGZIZMBBVPRLZ-OTWHNJEPSA-N 496.585 3.822 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1Cl 32925007 ZWGUCMGDFBRXQW-QWHCGFSZSA-N 480.348 3.507 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(Oc3nccnc3N3CCSCC3)cc2)cc1OC 33170773 GQERPEDJOHTNCB-UHFFFAOYSA-N 480.590 3.812 0 40 JHAB biogenic COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 35363512 URANCQSUISZRDN-QGZVFWFLSA-N 467.595 3.591 0 40 JHAB C[C@@H]1CCCN(c2nc3ncnc(SCC(=O)N4CCN(c5ccccc5F)CC4)c3s2)C1 35533680 AACVAMKOCWWKAU-MRXNPFEDSA-N 486.642 3.903 0 40 JHAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1CCN(Cc2ccncc2)CC1 36360927 ZSTIPAXSPFEILO-UHFFFAOYSA-N 455.514 3.578 0 40 JHAB biogenic COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)N[C@]23C(=O)Nc2c(Cl)cccc23)c1 36579859 BZOVMZCCFAAVFI-LTJFPGKXSA-N 475.998 3.875 0 40 JHAB biogenic COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(N3CCO[C@@H](C)C3)CC2)cc1 40135648 QRDRTQHXHFFKMZ-FQEVSTJZSA-N 460.578 3.873 0 40 JHAB O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1C(F)(F)F)c1ccc(CN2C(=O)CCC2=O)cc1 40142373 PPNDKTDRQJYECL-IBGZPJMESA-N 489.450 3.724 0 40 JHAB C[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 61718331 NAIVWQBYAFHMIL-FQEVSTJZSA-N 459.550 3.519 0 40 JHAB Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(Cl)cc3)n2C/C=C/c2ccccc2)n(C)c1=O 65502005 FOBSMTVLCMQRSO-RMKNXTFCSA-N 495.992 3.531 0 40 JHAB CCOc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(OCC)cc4)cc3c2=O)cc1 67261182 WBXURMHVPKPEBC-UHFFFAOYSA-N 460.534 3.667 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 67317542 ATCCFPFEJJDFIV-UHFFFAOYSA-N 462.472 3.914 0 40 JHAB COc1cc([C@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1 95560238 YFNWUOJJUKBOHC-FDDCHVKYSA-N 487.555 3.807 0 40 JHAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1c(F)cc(Br)cc1Br 102440299 CRJQZFVOHLZBPH-PHIMTYICSA-N 476.140 3.855 0 40 JHAB COC(=O)c1sc2ncn3nc(C45C[C@H]6C[C@H](C4)CC(n4cnc(Cl)n4)(C6)C5)nc3c2c1C 103153398 PCXJPZJRJVHCSE-JXKJVBJKSA-N 483.985 3.926 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 103530078 JJHRXZGFKLPUEV-ZVVFGRKBSA-N 453.901 3.527 0 40 JHAB Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cc(C(=O)O)ccc1Cl 108990254 LPGNESFJBBWSHO-RQZCQDPDSA-N 467.865 3.701 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)c2ccc(F)cc2)cc1 113937316 JQUMQJBIIKRFTB-UHFFFAOYSA-N 472.538 3.745 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223147903 KCKQFRBKYYEFCW-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccccc3OC)Oc3cc(C)ccc32)cc1 223271319 DYVUTJYPJAXYOV-BVZFJXPGSA-N 496.585 3.846 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(C(C)(C)C)cc3)S(C)(=O)=O)s2)cc1 223294950 JQISHXFETCQCEE-UHFFFAOYSA-N 474.608 3.916 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 223586219 RCXHRKAZLWMPJR-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224173648 LRCAXTLCMNFICG-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224188080 JWIJHRLVZYMBTN-VXNXHJTFSA-N 479.621 3.502 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224773038 YXEAWTMCAKFEHM-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1C 224906866 SGQRVIJLNLOXEY-UHFFFAOYSA-N 462.612 3.832 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)ccc21 225114187 FDKBXGYLNUTCPS-UHFFFAOYSA-N 459.593 3.900 0 40 JHAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3C)s1)CC(C)(C)O2 225286475 GCDQPPNSKUHVPJ-QGZVFWFLSA-N 488.591 3.688 0 40 JHAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(=O)COC)c1 225307794 BLBRTYQFOACVDC-XZOQPEGZSA-N 465.579 3.674 0 40 JHAB CCOc1ccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 225831723 DGSBZLLSFLTEHV-UHFFFAOYSA-N 474.623 3.560 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 226402313 HPVLVWRGINXZCD-FKKSXTGDSA-N 460.530 3.879 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@H](C)C3)c(O)nc2c1 253616898 BEWOHCJRIIRPBQ-MHECFPHRSA-N 458.566 4.000 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)CCCCCNC(C)=O)CC[C@@H]3O[C@H]21 257211949 CBFLPQWCHKUKJW-KDNSLJGTSA-N 458.599 3.857 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@]2(C[C@@H](Oc3ccc(F)cc3)CO2)C1 257236110 HAUSVOCBSGSAOT-BVAGGSTKSA-N 454.542 3.501 0 40 JHAB CCN(C(=O)c1ccc(-n2cccn2)nc1)[C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 257312209 UMWMCYQSYLQKIN-DEOSSOPVSA-N 459.594 3.943 0 40 JHAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(OC)c(OC)c1 260905814 SJZNHJTTXQXJFR-PZJWPPBQSA-N 460.596 3.680 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 260958110 KTJLMQLLPLLGPF-GOSISDBHSA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(Cl)cc2)cc1OC 408547639 KMZWSHHXAPBBBX-UHFFFAOYSA-N 466.987 3.811 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 408613658 XAZJNLKEKDXEFJ-VMPITWQZSA-N 482.433 3.617 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)cc1 408645054 JFQBNOSDQZHLQN-UHFFFAOYSA-N 491.338 3.835 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)c1C 408657708 IXMZHQVDLTXDDW-COPCDDAFSA-N 460.530 3.942 0 40 JHAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 408693139 JDHGPJXGVNYIRB-UHFFFAOYSA-N 473.595 3.652 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 408701614 BAZRGYIYAFELQB-UHFFFAOYSA-N 457.596 3.952 0 40 JHAB CN(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409273144 VUYXHAICOAEHEU-UHFFFAOYSA-N 458.967 3.856 0 40 JHAB O=C(Nc1ccc(OCc2ccncc2)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 519124686 ROQFWDXCIDINCQ-UHFFFAOYSA-N 497.481 3.972 0 40 JHAB C[C@]1(c2ccc(CNC(=O)NCc3ccc(-c4ccc5c(c4)CCCO5)cc3)cc2)NC(=O)NC1=O 523637304 NVTUQQDMMKGNSC-MUUNZHRXSA-N 484.556 3.733 0 40 JHAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCCN4CC(=O)O)CC3)n2)s1 585263619 VYOUKTQZLGJGAL-HXUWFJFHSA-N 471.627 3.879 0 40 JHAB Cc1ncsc1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585283178 CHQWTYKTLUSAGG-AREMUKBSSA-N 497.592 3.930 0 40 JHAB COCC(=O)N1CCN([C@H]2CC[C@H](C(C)(C)C)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585286777 IQSOVTAVODRKRY-WCYRKSIYSA-N 460.659 3.809 0 40 JHAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585287638 PTCCMVITWNMTES-XNFLFYSQSA-N 480.649 3.666 0 40 JHAB CC(=O)N1CC2=C(C1=O)[C@H](c1cc3ccccc3nc1N(C)C)c1cn(C)c3cccc(c13)N2 604419565 DXHRDNGFGDVWPJ-HSZRJFAPSA-N 451.530 3.993 0 40 JHAB Cc1cc(C)n(CCC(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)c(=O)n1 643567284 BMOFALXBALWFKL-RPBOFIJWSA-N 479.669 3.974 0 40 JHAB CCCn1nccc1C(=O)N1Cc2ccccc2N(C(=O)CC)CC[C@H]2CCC[C@@H](C1)N2C 643578431 VTHFZPNSXRYMLG-YADHBBJMSA-N 451.615 3.935 0 40 JHAB O=C(Nn1c(SCC2CCCC2)nc2ccsc2c1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889049287 VYHFCTQHGVCRFR-SFHVURJKSA-N 482.631 3.859 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 875252 VBNVWWAZSNQIEK-HXUWFJFHSA-N 479.602 3.929 0 40 JHAB CCN1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Br)cc3)c2C(N)=O)C1 2316646 DEGKTYVIXFIWKA-VMPITWQZSA-N 493.452 3.514 0 40 JHAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 2344797 HVAZSLOFUBUUJG-VFNWGFHPSA-N 469.465 3.682 0 40 JHAB COc1ccccc1NC(=O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12 2665366 XEDIDQHALWXMSD-DLBZZEGUSA-N 459.539 3.879 0 40 JHAB biogenic COc1ccc(Cl)cc1-n1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cccc(Cl)c1 3497104 CEYKQBWGVKSMDN-JTQLQIEISA-N 466.350 3.925 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c(C)n1C 3533121 DEUVZMPYPLFLMM-QGZVFWFLSA-N 466.559 3.822 0 40 JHAB CCCCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nc2cc(S(N)(=O)=O)ccc21 6147739 GTSNRSZIGWWELB-UHFFFAOYSA-N 474.608 3.807 0 40 JHAB C[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1nc(-c2ccccc2)cs1 8895302 PFYGMXYYJCPGMM-ZDUSSCGKSA-N 470.555 3.953 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)cc1 9116551 WOUMJMDNMFQCAL-UHFFFAOYSA-N 483.480 3.634 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1 9222865 CAUXMFGIAOSMGV-VWLOTQADSA-N 461.543 3.683 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1F 9303212 YBASNYPYQFDMAA-ZIAGYGMSSA-N 485.541 3.776 0 40 JHAB CCc1c(-c2ccccc2)n(-c2ccc(F)c(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 9308704 ZEQOMESAIAJWJG-UHFFFAOYSA-N 451.889 3.698 0 40 JHAB O=C(NCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)c1ccc(N2CCCC2=O)cc1 9337046 YKFFHZRCDJZLAR-GOSISDBHSA-N 462.575 3.559 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12 9381674 FVMRBGRQVZRDFL-UHFFFAOYSA-N 493.497 3.614 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(F)(F)F 9439704 QOTMLGGIMCTEIF-UHFFFAOYSA-N 499.294 3.863 0 40 JHAB CC[C@@H](C)NC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9469262 JPXNUPLPQOXDMA-HZPDHXFCSA-N 462.595 3.670 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NCC(=O)Nc2ccc(OC)cc2)c1 9492098 QLDNKCFUGRDMEG-UHFFFAOYSA-N 474.627 3.767 0 40 JHAB CCN(C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1)[C@H]1CCS(=O)(=O)C1 9509961 MBNHXASKXSLVPU-NSHDSACASA-N 472.013 3.732 0 40 JHAB Cc1cc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)c(C)n1[C@H]1CCS(=O)(=O)C1 9582262 SBFPVQIHDICCHM-FQEVSTJZSA-N 466.559 3.979 0 40 JHAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9593510 PPJKKHLAZWCMKR-IWAYRVGRSA-N 481.936 3.569 0 40 JHAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C 9630880 RHXYZSQLVFDCMJ-HNNXBMFYSA-N 468.462 3.792 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)c1ccccc1 9739723 AJXNCACYRICWMK-FIAZIHOUSA-N 462.550 3.617 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccccc2)cc1 10111194 JMSIXTLFLZYDRI-UHFFFAOYSA-N 473.639 3.663 0 40 JHAB CCCOc1ccccc1C(=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 11914054 KZNNCXBMBPCQAG-AWEZNQCLSA-N 456.358 3.660 0 40 JHAB COCC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)C[C@H]2C)c2c(c1)nc(-c1ccncc1)n2C 11996087 ADDXSTKAPGKRKD-LJQANCHMSA-N 498.587 3.571 0 40 JHAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)cc1 12140637 DIAHJYHENVUOML-UHFFFAOYSA-N 455.561 3.629 0 40 JHAB CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)O 12297062 LKJMJCPFBMOFLA-SFHVURJKSA-N 497.569 3.875 0 40 JHAB biogenic Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12486125 HRLLZPBNJRRYFJ-ATIYNZHBSA-N 489.572 3.696 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)COC(=O)CC2CCCC2)c1 12537459 YJTUNSBVSIAIFS-UHFFFAOYSA-N 479.643 3.769 0 40 JHAB C[C@H]1CN(C(C)(C)CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C[C@@H](C)O1 12595813 YHKULGYWUXTGMI-BETUJISGSA-N 459.900 3.599 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)cc1 12606628 QNFSDDBPHSERDA-HOTGVXAUSA-N 479.606 3.640 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccc4ccccc43)CC2)c(C)c1 12607460 YAAZKPLAZSWJCW-UHFFFAOYSA-N 453.608 3.865 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)Nc2ccc(Br)c(C)c2)c1 12608057 AQBWHJUVJVYJOE-UHFFFAOYSA-N 484.416 3.847 0 40 JHAB Cc1ccc(N(CCC(=O)N2CCN(Cc3ccncc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 12780515 MNXPEABUCJMAEB-UHFFFAOYSA-N 492.645 3.628 0 40 JHAB COc1ccc(OC)c(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 12875868 DCMWCKJZWLJEKS-UHFFFAOYSA-N 472.895 3.922 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2ccc(F)cc2)CC1 13042417 BNURMIKMDGOSHN-UHFFFAOYSA-N 499.530 3.594 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 13096930 XCLYGYFSUQCUDH-PBWFPOADSA-N 488.890 3.694 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2CCC(C)C)N2CCN(c3ccccc3)CC2)c1 13505381 JSHZCRIZOLUJAI-XMMPIXPASA-N 450.587 3.648 0 40 JHAB COCCN(C(=O)c1ccc(OC)c(OC)c1)c1nnc(-c2ccc(OC)c(OC)c2)s1 13510081 UHGCMUVDIBVPFU-UHFFFAOYSA-N 459.524 3.533 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 13609601 MYVLJEPTEAWXCR-UHFFFAOYSA-N 486.497 3.629 0 40 JHAB CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(C)c12 13624040 DIECDGXURQSAFJ-UHFFFAOYSA-N 450.466 3.857 0 40 JHAB Cn1c(N2CCN(C(=O)Cc3cccc4ccccc34)CC2)nc2sc3c(c2c1=O)CCCC3 13735044 OLRYLLXHHBZFEU-UHFFFAOYSA-N 472.614 3.918 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 13759648 SQXMXBQFMSZHIC-RQXXJAGISA-N 475.854 3.790 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 15767490 LUCJODAGOQKHEG-UHFFFAOYSA-N 454.514 3.522 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16001206 ZVENPOCPTBEMON-UAKAABGRSA-N 469.463 3.753 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccc(C)cc2)cc1 16292557 WTFVEEQPZSWSRL-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB O=C(C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 16393737 VXNZSQOJPTWNOM-QYZOEREBSA-N 484.940 3.741 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCCc3ccccc3)c12 16992756 HCPZZXBWFRQKRW-OAQYLSRUSA-N 492.576 3.878 0 40 JHAB C[C@@H](O)Cn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)nc2cc(Cl)ccc2c1=O 17049863 XPYJEFLMVNESAS-GHMZBOCLSA-N 453.898 3.828 0 40 JHAB Cn1cc(C(=O)Nc2cccc(Br)c2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 17149053 LOVMBKQKYHRPIF-UHFFFAOYSA-N 473.714 3.686 0 40 JHAB CCCCN(C(=O)CSc1cc(C)ccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 18186081 PWXFRVJDCUUZEZ-UHFFFAOYSA-N 466.607 3.709 0 40 JHAB COC(=O)c1cc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)oc1C 18238073 KKBFLIDDIJOOFG-UHFFFAOYSA-N 489.468 3.538 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 20006300 IWYKYQXWRUGHNP-NRFANRHFSA-N 474.966 3.886 0 40 JHAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)cc1 20461117 PVCBTEDMABMDTP-KBXCAEBGSA-N 454.976 3.779 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)cc1 20467758 BYHKHQHDTJUJRG-UHFFFAOYSA-N 480.590 3.879 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c(OC)c1 21810349 ATIGDEIKYDSULV-UHFFFAOYSA-N 484.553 3.628 0 40 JHAB O[C@@H](COc1c(Cl)cc(Cl)cc1Cl)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22037842 AYDDCEMKIPKLBQ-MRXNPFEDSA-N 473.784 3.933 0 40 JHAB COc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1Br 23229633 JHXCVFPQQHHNNY-UHFFFAOYSA-N 451.269 3.667 0 40 JHAB Cc1sc2ncn(CCC(=O)OCc3cc4c(cc3Br)OCCO4)c(=O)c2c1C 23566695 UYCRVBRSPAAJRV-UHFFFAOYSA-N 479.352 3.742 0 40 JHAB Cc1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)N2CCOCC2)o1 23866013 POVLRHGEFVBQER-HNNXBMFYSA-N 452.882 3.612 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 24750433 KULSISJXRSASTJ-FQEVSTJZSA-N 468.554 3.520 0 40 JHAB CCCCn1c(=O)n(Cc2coc(-c3ccc(OC)cc3)n2)c(=O)c2c1ncn2Cc1ccco1 24992397 FNQIFDBYOMGEJW-UHFFFAOYSA-N 475.505 3.513 0 40 JHAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 25436201 ZFINFMAXMVPIFR-FMIVXFBMSA-N 450.542 3.857 0 40 JHAB 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 30883686 QPYPEYKQWAVONX-WJLKHZGZSA-N 463.622 3.956 0 40 JHAB biogenic,in-vitro O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(Cc2ccc(F)cc2Cl)CC1 31786469 GXEWVLMZIQMAHO-UHFFFAOYSA-N 468.960 3.873 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32640027 WOECAGJVVQVLOK-WOJBJXKFSA-N 478.039 3.612 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32640084 BKBWGNIVVDKNRF-RBUKOAKNSA-N 478.039 3.666 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3ccccc3F)C2=O)o1 33740979 QIZOEECCCKKFET-ODLFYWEKSA-N 495.419 3.785 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641189 PAKOTLLFRHYDHD-NZQKXSOJSA-N 494.621 3.917 0 40 JHAB Cc1oc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1S(=O)(=O)N1CCCC1 62588354 NTDUEVYBEAQPSG-QGZVFWFLSA-N 488.541 3.581 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1 64985909 VPYBOYYZQMDHGG-XMMPIXPASA-N 480.542 3.670 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1 65150986 BMEDLASMVOGUBO-UHFFFAOYSA-N 467.938 3.678 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)cc1 67898969 LIFGOODVZSGCAW-ZQAFRERTSA-N 493.648 3.964 0 40 JHAB biogenic,in-vitro COC(=O)CC1CCN(C(=O)CCc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)CC1 70666606 YZDFLPLLHXTZGS-UHFFFAOYSA-N 455.551 3.939 0 40 JHAB biogenic Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1CC(=O)NCCc1ccc(Cl)cc1 71327450 KMMBSRFLJNNIAU-UHFFFAOYSA-N 465.863 3.870 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccnc6)[C@H]45)[C@@H]3C2=O)cc1 100902132 TVTGEORQWNVVGJ-OSIAAWHGSA-N 475.595 3.818 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1 103413106 PKOUMAUGZBQILQ-NJYVYQBISA-N 476.687 3.624 0 40 JHAB CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1 103716300 MPDFNQXRDHNVNG-GOSISDBHSA-N 461.518 3.988 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1 223358611 DCBUJHLOYDKLJH-GOSISDBHSA-N 486.565 3.884 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 223678725 IYXZVVFWACQDMJ-UHFFFAOYSA-N 483.428 3.708 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2nccs2)c1C 223714067 ZUPGUSFDPXUKNO-PMACEKPBSA-N 455.609 3.871 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cccc(C)c3C)cc2)cc1 223920914 LZFIWZGUBNCDKO-UHFFFAOYSA-N 468.575 3.946 0 40 JHAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 224224316 JYXWQJWHMCKDBV-QHCPKHFHSA-N 472.607 3.615 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224529129 XENCKTYEYHELRT-HSZRJFAPSA-N 487.666 3.649 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1NC(=O)C(C)C 225070885 ZDCLVGHWUIRYGW-UHFFFAOYSA-N 451.595 3.717 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225235719 YSLHFUUIAZKUCX-NRFANRHFSA-N 498.020 3.579 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225513216 OVIFPLMSZUZTQB-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB COc1cccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 226083432 ORPBAWGUNDRRGW-HNNXBMFYSA-N 467.385 3.521 0 40 JHAB CCc1ccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1 257307918 TUSMNCNONZDUOQ-QFIPXVFZSA-N 450.988 3.628 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408667858 TYASVVSCUKXGMB-CYELZPNWSA-N 492.959 3.549 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)cc(Cl)c2O)C1=O 409249243 MYARAKSIDHYSHR-PXNMLYILSA-N 478.730 3.902 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 409344789 KPMOQGZDUUTJMH-GFCCVEGCSA-N 492.374 3.939 0 40 JHAB CC(C)(O)[C@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)COc4ccccc4Cl)CC3)CO2)O1 643550523 JIJPINXSXJZVGW-TXTKFYIRSA-N 451.991 3.825 0 40 JHAB Cc1cc(C(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccncc3)c3ccc(F)cc3C2)no1 643567360 ZTPVRYYSJQUNTJ-UHFFFAOYSA-N 479.556 3.920 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3ccnc3)Cc3ccccc31)N2C 643577495 MZSRFLFZGDJMDX-PKTZIBPZSA-N 451.615 3.692 0 40 JHAB COC(=O)[C@H]1Cc2c(Br)cccc2CN1C(=O)c1cc(O)nc2cc(F)ccc12 1544545716 KKMGSNPJWOHRTM-GOSISDBHSA-N 459.271 3.582 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 887514 IIKTYZZODCJUCG-HXUWFJFHSA-N 466.611 3.658 0 40 JHAB O=S(=O)(NCc1cccs1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 990390 ICLPIJRDBOFFOW-UHFFFAOYSA-N 472.407 3.822 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1339451 YGYOXSDMMNBVMH-RUZDIDTESA-N 484.491 3.649 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2)cc1OC 1441276 VSAFJVVYQJLSNT-JOCHJYFZSA-N 466.559 3.767 0 40 JHAB biogenic,in-vitro COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2186295 PQXDNUJWBXACGK-LJJBLSSYSA-N 462.571 3.540 0 40 JHAB Cn1c(CCNC(=O)c2ccco2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 2360485 OKHZKWZTFNHWAK-UHFFFAOYSA-N 458.927 3.593 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c1C 2616781 BMOMFWLMWHZEKY-UHFFFAOYSA-N 458.470 3.983 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(C)cc3c2=O)cc1 8614750 ULRMJMBZIREHTJ-UHFFFAOYSA-N 490.537 3.819 0 40 JHAB aggregator O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1 8684564 JWZRLHFDDPZSSU-UHFFFAOYSA-N 464.905 3.783 0 40 JHAB CC(=O)c1ccc(OCCCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 8902021 HYJOQKHIAQLSCA-UHFFFAOYSA-N 494.979 3.596 0 40 JHAB COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918778 VPHVWVVKKCHXBP-UHFFFAOYSA-N 474.579 3.938 0 40 JHAB COc1cc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1 9130990 MROGUCYFOMGORX-UHFFFAOYSA-N 487.541 3.781 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21 9283590 XQADIHYCRCXQRT-UHFFFAOYSA-N 451.401 3.603 0 40 JHAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12 9387359 TUVNPFPQBHYMFX-UHFFFAOYSA-N 461.609 3.615 0 40 JHAB COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 9467920 VSSBVNOBXZNYAL-UHFFFAOYSA-N 465.531 3.875 0 40 JHAB CC(=O)N(C)Cc1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9494128 LIRFMJPRPKCINN-NDEPHWFRSA-N 469.541 3.538 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)nnc1-c1ccco1 9494968 QYIUTCNLBWNXIC-UHFFFAOYSA-N 470.580 3.735 0 40 JHAB COc1ccc(NC(=O)COc2ccccc2C(=O)OCC(=O)NC2CCCCC2)cc1Cl 9580419 VVNGGDNZIALQMT-UHFFFAOYSA-N 474.941 3.972 0 40 JHAB Cc1cc2nc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c3ccccc3n2n1 9634797 WZJMKBBLESIPRN-UHFFFAOYSA-N 457.559 3.855 0 40 JHAB O=C(CSc1ncccc1C(=O)Nc1cccc(C(=O)NC2CC2)c1)Nc1ccc2c(c1)OCO2 9643204 CWUICAFGCMHVCO-UHFFFAOYSA-N 490.541 3.686 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 9662582 BTFYVUGMTXDJOY-HXUWFJFHSA-N 482.631 3.560 0 40 JHAB CCc1nnc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1 9698782 KSGLLYSQEUJEEJ-INIZCTEOSA-N 481.553 3.522 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)cc1F 9715070 DBJDWLLDWAERBG-UHFFFAOYSA-N 453.495 3.951 0 40 JHAB O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)Nc1ccc(Br)cc1 9761972 SMPSPPNMKONHND-UHFFFAOYSA-N 460.762 3.945 0 40 JHAB CSc1cccc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9940739 MZTBPJPJWYKOGM-MSOLQXFVSA-N 485.400 3.918 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)CC2)c(C)c1 10134219 XVYLIRGDMZJZJQ-UHFFFAOYSA-N 457.983 3.960 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c1 10367737 SLVDJHXZCUYUIT-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCN3C(=O)c4ccccc4C3=O)n2)c(F)c1 10966871 FRWLQNAWSJWVCW-UHFFFAOYSA-N 452.467 3.532 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 12473633 BXNKLNMWYNMVSF-PBTUJPDXSA-N 497.661 3.861 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 12539746 GUVPAUXUYMUJTM-QGZVFWFLSA-N 480.615 3.951 0 40 JHAB COC(=O)c1ccc(C=C(C(=O)NCCc2ccccc2)C(=O)NCCc2ccccc2)cc1 12602122 XSPSJVJQLSMHRB-UHFFFAOYSA-N 456.542 3.574 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(C)c2)cc1 12603377 OGZXCLOXUXCFJQ-UHFFFAOYSA-N 458.609 3.942 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)COc1ccc(-n2cnnn2)cc1 12821051 LDKSDYNDQMCEGD-UHFFFAOYSA-N 468.311 3.722 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)o1 13101785 IZQKGBHDPYZJRQ-XYOKQWHBSA-N 483.484 3.805 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC[C@@H](C(N)=O)C2)cc1 13117612 WTEJSSCINYOOLW-BVAGGSTKSA-N 470.573 3.723 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(CC(=O)Nc2ccc3c(c2)OCCO3)C1 13565161 LBYSTNGWMSETBY-LJQANCHMSA-N 479.606 3.697 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4ccccc4c3)C2)cc1 13627131 VWDQJGWVZGBIET-FQEVSTJZSA-N 451.548 3.838 0 40 JHAB CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3ccc(F)cc3)CC2)=NC1=O 13685594 LLDXAWKHPQXBCJ-MHZLTWQESA-N 473.552 3.627 0 40 JHAB O=CN1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)CC1 13839186 QYTWTCQWCQQYQA-MUUNZHRXSA-N 478.552 3.681 0 40 JHAB O=S(=O)(c1cccc(CN2CCC[C@H](c3nc4ccccc4s3)C2)c1)N1CCOCC1 14129156 IYEIVXQMTGKMSF-IBGZPJMESA-N 457.621 3.697 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccccc43)CC2)c1 16680159 KDXSUSBXQJMIQR-NRFANRHFSA-N 458.605 3.643 0 40 JHAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)cc1)N1CCOCC1 16779284 FVZJIEZHXQDKSG-RFBIWTDZSA-N 492.626 3.913 0 40 JHAB Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053516 LPHFPXHKFOHRRJ-UHFFFAOYSA-N 471.496 3.952 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2n1CCN2c1ccc(OCC)cc1 17307753 BWZOTCDMYAPASO-UHFFFAOYSA-N 467.551 3.736 0 40 JHAB COC(=O)c1cc(COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)oc1C 18238046 CPZZRTITEGZVSV-UHFFFAOYSA-N 473.503 3.565 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 18244857 QDWYHXSAELHADU-ONMDXVTGSA-N 488.540 3.745 0 40 JHAB Cc1sc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 19796637 DOQCZECGODYHQP-ZDUSSCGKSA-N 490.541 3.853 0 40 JHAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1C 19824344 VRCRZMISCSQOSD-UHFFFAOYSA-N 492.689 3.786 0 40 JHAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 19930986 GQCFHHKMLHQUKA-NRFANRHFSA-N 488.993 3.563 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1 19933029 YKPCFOZTGRBMNE-UHFFFAOYSA-N 464.522 3.523 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccc(Cl)c1 19943399 CANKDQPRMMIUDW-UXBLZVDNSA-N 476.042 3.744 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CN2CCCCC2)cc1 20110596 HDAYDKDEWZVDPO-UHFFFAOYSA-N 451.552 3.516 0 40 JHAB Cc1ccc(C(=O)N[C@H](N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(Cl)(Cl)Cl)cc1 20113756 CYHKENGJIPADSJ-PTSWNOGYSA-N 454.785 3.702 0 40 JHAB biogenic COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 20453566 PUZUKRPAVSLKMW-UHFFFAOYSA-N 468.978 3.688 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1 20493890 PNHFUJFIHBNVCI-UHFFFAOYSA-N 464.522 3.523 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)cc2OC)n2c1nc1ccccc12 20675374 SLRYLPMXZDQNNI-VXKWHMMOSA-N 451.523 3.969 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1 20920348 SQROECFIZVJZCO-UHFFFAOYSA-N 467.503 3.878 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NC[C@@H]2CCCO2)cc1 21171502 FBLYPEFXRXGEPQ-INIZCTEOSA-N 478.617 3.708 0 40 JHAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cs1 21193015 RTSSKPCOFPKHEI-UHFFFAOYSA-N 466.563 3.554 0 40 JHAB Nc1nccnc1C(=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 21283506 FMWRVLWDVIQNBW-UHFFFAOYSA-N 486.985 3.756 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccco2)c1 21577335 BQQYQFHPYGTWAN-ZRDIBKRKSA-N 459.502 3.681 0 40 JHAB CC(=O)NCCc1ccc(C(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)s1 21760939 CANRGMAWJMUXFX-JOCHJYFZSA-N 478.570 3.714 0 40 JHAB COc1cccc(CN(C)c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1OC 22343218 VIDBRAGNPWUBAP-UHFFFAOYSA-N 454.596 3.666 0 40 JHAB CCN(CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccccc1 23174872 KVOHWUGQJCFYRG-QFIPXVFZSA-N 479.593 3.565 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)COC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 23674541 YXLVDLBBSATPOW-UHFFFAOYSA-N 463.962 3.657 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)c4ccccc4C(=O)c4cccs4)CC3)[nH]c(=O)c2c1C 23968637 XRKWHJSKVXBZSO-UHFFFAOYSA-N 492.626 3.852 0 40 JHAB COc1ccc(/C=C/C(=O)N(c2ccccn2)[C@@H](C)c2ccco2)cc1S(=O)(=O)N1CCOCC1 24979456 KCTNSGGKUWNZOM-JARZOMNASA-N 497.573 3.512 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3cc(C(=O)OC)c(C)o3)nc12 28815020 ZOQMGQMNCZYRLA-UHFFFAOYSA-N 469.567 3.758 0 40 JHAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc3ccccc3o2)CC1 32127099 CUGKXBWNDMGDAV-UHFFFAOYSA-N 450.564 3.864 0 40 JHAB Cn1ccnc1[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1 32493550 QFQWBNNBFYPQRJ-WIYYLYMNSA-N 454.933 3.971 0 40 JHAB COc1ccc(-c2noc(CCC(=O)O[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)n2)cc1OC 32776319 SFHVYVHUUJKTJZ-JKSUJKDBSA-N 465.506 3.596 0 40 JHAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 32819085 JDZNCPCGFVWNGQ-IBGZPJMESA-N 450.926 3.749 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 32892776 SUENCPZBFGQUQZ-UHFFFAOYSA-N 469.607 3.983 0 40 JHAB CCOc1ccc(CCNC(=O)CSc2nnc(COc3ccc(OC)cc3)o2)cc1OCC 32950324 NTXHLIJGUPFEOP-UHFFFAOYSA-N 487.578 3.906 0 40 JHAB CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287543 TUTFNUXDPUACAO-UHFFFAOYSA-N 462.575 3.594 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)C2=O)o1 33777690 JTVKZLUGMQEBEC-YBFXNURJSA-N 480.448 3.886 0 40 JHAB O=C(NCc1cccc(OCc2ccccn2)c1)c1sccc1S(=O)(=O)N1CCCCC1 36397178 AHLOTKNWQMNQJF-UHFFFAOYSA-N 471.604 3.827 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 40400227 NGONTDUADFMXBG-CQSZACIVSA-N 487.438 3.996 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640840 LUNRSUABZJENJJ-QHCPKHFHSA-N 464.545 3.762 0 40 JHAB CCCN1CCc2nc(SCC(=O)Nc3ccc(Br)cc3C)nc(O)c2C1 67291891 SHYKTXWWLGMQPD-UHFFFAOYSA-N 451.390 3.752 0 40 JHAB O=C(N[C@@H](c1ccccc1)c1cc2ccccc2o1)c1ccc(S(=O)(=O)N2CCOCC2)o1 72276910 ZCXDDWKUSHEEBB-QHCPKHFHSA-N 466.515 3.566 0 40 JHAB COC(=O)[C@@H](N[C@H]1c2ccccc2C(=O)N1CCc1ccccc1)c1ccc(OC)c(OC)c1 95483067 XITZHQKPEJJQPR-LOSJGSFVSA-N 460.530 3.905 0 40 JHAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5cccc(Cl)c5)CC4)c3CO2)cc1 97943791 JOPXGGSHXGXGNB-QFIPXVFZSA-N 495.967 3.703 0 40 JHAB CC(C)C[C@@H](C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 103125785 UUXCFUZHJBRPBD-VWPQPMDRSA-N 463.530 3.691 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 106750847 LWDGWAPFEUWVND-NDENLUEZSA-N 484.530 3.621 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OC(C)C)C2=O)o1 107935948 VZCZSCMQJJNOBG-OVCLIPMQSA-N 493.310 3.717 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 222826760 HEFKRZPINAUYPL-UHFFFAOYSA-N 466.987 3.607 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 223635205 YQFSCRRGGMSQJM-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)c1 224232436 AFSXOIINGSDMDW-QGZVFWFLSA-N 462.974 3.926 0 40 JHAB COc1cccc(N(CCCC(=O)NCCCc2ccc(OC(C)C)cc2)S(C)(=O)=O)c1 224586209 LHVZNQKMADOYDC-UHFFFAOYSA-N 462.612 3.778 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 224662570 ZFLITXBOFBSKLH-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c1 224696653 YHUOTRXJVNJRSV-MRXNPFEDSA-N 493.398 3.787 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1OCC 224774256 OVGOYCWQOMXOGO-OAHLLOKOSA-N 490.607 3.936 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)CC2)c1C 224920741 JTUWQDNZJVGNGV-UHFFFAOYSA-N 492.026 3.572 0 40 JHAB CSc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1 225246013 ITGAYOQKHLNPCT-HXUWFJFHSA-N 498.626 3.868 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccc(Cl)cc1 225862310 UPZDEDSJPGUHHO-HNNXBMFYSA-N 457.017 3.553 0 40 JHAB COc1cccc(N(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 226013551 ZISYNWIULNPOKW-UHFFFAOYSA-N 476.595 3.699 0 40 JHAB O=C(O)CN(Cc1ccccc1)C(=O)[C@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1 257232456 GKXMFJXNSHPDGJ-FTJBHMTQSA-N 492.959 3.922 0 40 JHAB O=C(O)c1cccc(Cl)c1OCC(=O)N(CCCN1CCOCC1)Cc1cccc(Cl)c1 257255596 KIDFXEDNSMFCEB-UHFFFAOYSA-N 481.376 3.822 0 40 JHAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)CCN2C)c1 257312841 UPTUSXBHHJHKEY-VWLOTQADSA-N 461.537 3.893 0 40 JHAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CN(C)Cc1ccccn1 257334677 YGYMJXCNRBWPDM-NLMMERCGSA-N 460.622 3.515 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 260875604 GSAXAYHRIABBDJ-PMACEKPBSA-N 491.629 3.704 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260884743 JOCMXLSUUNZJJR-OAQYLSRUSA-N 487.666 3.513 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(I)c2)ccc1Cl 408545825 OSQBVAXCUMVMTP-UHFFFAOYSA-N 481.695 3.541 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1Br)S(C)(=O)=O 408559523 VSAYYGQYXUKDFR-NSHDSACASA-N 461.765 3.904 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1C 408664177 NVIKXGDPYHCTMS-NUEVYEGOSA-N 472.541 3.964 0 40 JHAB COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)CC1 408825854 AYKVBNNFCBAIML-UHFFFAOYSA-N 470.617 3.980 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 408973597 ZHWLKXSDHQFFAD-UHFFFAOYSA-N 495.395 3.665 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(SC)cc3)c2=O)=N1 409032965 CXWWOWNNHBVTSY-PHJXOXRPSA-N 450.585 3.520 0 40 JHAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c(OCC)c1 409042829 XXAGGSOEDDBONR-DLBLZJNESA-N 492.597 3.596 0 40 JHAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccccc1F 409046654 KYXPFGLNSGXUQJ-OVCLIPMQSA-N 482.249 3.588 0 40 JHAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)C2=O)CC1 409339173 FKTBHXNYOZEFFH-PXLXIMEGSA-N 493.585 3.999 0 40 JHAB Cc1[nH][nH]c(=NC(=O)c2cccc(C(=O)N=c3[nH][nH]c(C)c3-c3ccccc3)n2)c1-c1ccccc1 623490150 RXFGXZKPICFNSW-UHFFFAOYSA-N 477.528 3.827 0 40 JHAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3ccncc3)CC2)C(=O)N1 643581389 PCOCTUIVJBUIPI-NRFANRHFSA-N 464.610 3.551 0 40 JHAB Cc1cc2n(n1)C1(CCN(C(=O)Nc3ccc(F)cc3F)CC1)CC(=O)N2Cc1ccncc1 1772596495 MIOOGUFAICBTAX-UHFFFAOYSA-N 466.492 3.825 0 40 JHAB O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)N1CCCCC1 823269 IAKPEFOZBXEAAT-UHFFFAOYSA-N 464.609 3.828 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 914624 DANRQAREUFZDCV-HXUWFJFHSA-N 456.564 3.523 0 40 JHAB COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 927541 CLIMVRNSDOCMLD-UHFFFAOYSA-N 458.566 3.883 0 40 JHAB COc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1333582 HSISSFYALWPHKP-RUZDIDTESA-N 473.508 3.950 0 40 JHAB O=C(Cn1nnc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)n1)NCc1ccc(F)cc1 1357975 QBGRNXIXYYVTNX-UHFFFAOYSA-N 464.888 3.701 0 40 JHAB O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1 1390659 CEOGRYYSXKKTQT-UHFFFAOYSA-N 475.916 3.941 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2625039 OVGSJIWSYUOXTF-UHFFFAOYSA-N 461.543 3.950 0 40 JHAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1 2694956 VZXXBBKNEDSSGK-WEVVVXLNSA-N 471.560 3.852 0 40 JHAB COc1ccc(C=O)cc1CN(C1=N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1cccc(C(F)(F)F)c1 2713033 FRLRWBRFBBDZQJ-IEBWSBKVSA-N 484.521 3.802 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3C)c2)n1 3216025 SXHBKKXXQJGGIX-UHFFFAOYSA-N 473.576 3.919 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O)Nc1c(Cl)cccc1C(F)(F)F 3365347 NFGWNAJJPDLWJO-FQEVSTJZSA-N 451.832 3.777 0 40 JHAB CN1C(=O)N[C@H](c2ccc(Br)cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 4162558 RCYDNKZMUKJSCE-IOASZLSFSA-N 463.275 3.957 0 40 JHAB COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 4237076 JOLGRPSQQVMZQF-FUHWJXTLSA-N 470.978 3.985 0 40 JHAB biogenic,in-vitro CC1=C(C(N)=O)[C@H](c2cccc(Br)c2)N2NC(SCc3ccccc3F)=NC2=N1 4574839 QNJDIVPSDREHIC-KRWDZBQOSA-N 474.359 3.868 0 40 JHAB COc1ccc(NC(=O)N(CCN2CCCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 8582578 IALNXYBUDIKKNC-UHFFFAOYSA-N 480.565 3.684 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8724255 NRVDKDMDQAIHIQ-QFIPXVFZSA-N 473.614 3.529 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 8878180 JLUUPYCNXMVLRQ-SIKLNZKXSA-N 458.580 3.656 0 40 JHAB biogenic O=C(N[C@@H]1CCOc2ccccc21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 8965513 SYHXBENIDQXAHX-OAQYLSRUSA-N 480.542 3.902 0 40 JHAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 8969733 SQDFRXAXAVGUDF-LNRXMEIDSA-N 455.518 3.889 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc2c(c1)OCCO2 9253073 GMFXRQCYNSWKHJ-QGZVFWFLSA-N 464.543 3.700 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(C(C)=O)cc3OC)c2)cc1 9283738 YFAJKYDQIAKOQH-UHFFFAOYSA-N 484.530 3.725 0 40 JHAB COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1OC 9288667 KKIBJRIWHCAVBH-AWEZNQCLSA-N 472.954 3.791 0 40 JHAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(CNC(=O)c4ccco4)n3C)n2)cc1 9305384 RTJYUWFGWCKDNW-UHFFFAOYSA-N 468.564 3.501 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1 9373068 DIUPKLWKSFQINZ-UHFFFAOYSA-N 462.531 3.947 0 40 JHAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9423478 COKPZRLPVOQTPL-QZUCXDRTSA-N 462.933 3.587 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1 9463015 FGQQBZJOBOPEEB-OAQYLSRUSA-N 480.594 3.707 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)c2ccccc2C1=O 9525735 UBERDSBUHYOXLV-LJQANCHMSA-N 454.482 3.750 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N2CCCCC2)cc1 9546728 AWKHOMYSTVGUHX-VWLOTQADSA-N 497.617 3.724 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCCCC3)n2CC(C)C)c1 9580980 ONPPCBQFMHPOEN-UHFFFAOYSA-N 493.699 3.736 0 40 JHAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9666340 XCLTVEYFTLBXOQ-FQEVSTJZSA-N 475.680 3.824 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1 9669645 IKTQTSYTEDHJBY-UHFFFAOYSA-N 460.559 3.839 0 40 JHAB COc1ccc(CCNc2nnc(SCc3nc4ccsc4c(=O)[nH]3)s2)cc1OC 9724227 FSLZVHTUDMBXJS-UHFFFAOYSA-N 461.594 3.800 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9961033 STDCQTGISWTTRR-QFIPXVFZSA-N 459.612 3.801 0 40 JHAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9972616 SYFNQUGSQOMTLB-XZOQPEGZSA-N 491.496 3.786 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3coc4cc(C)c(C)cc34)CC2)cc1 10113976 KCDZTDKGDQZMET-UHFFFAOYSA-N 483.590 3.520 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10499432 WZECMJSWESVBSV-UHFFFAOYSA-N 457.577 3.611 0 40 JHAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 11244734 ZKBPBFHOIFIERZ-ASXFNGKXSA-N 477.598 3.944 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)Cc2csc(-c3c(Cl)cccc3Cl)n2)cc1 11866131 AAWUQYOOCABKPX-UHFFFAOYSA-N 456.376 3.623 0 40 JHAB CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc(C3CC3)nc21 12689701 XQXMTACMRPGPGY-CALCHBBNSA-N 497.621 3.940 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)c(C)c1 12711016 XLSWLOJNKVMAAH-FQEVSTJZSA-N 497.646 3.949 0 40 JHAB CC[C@@H](C)N1CCC(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)C1=O 12727653 JKXPKTNKRKQMKL-WZONZLPQSA-N 462.550 3.826 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)c1ccc(Br)cc1 12738608 VHTBSPSRSQCUCF-CQSZACIVSA-N 486.395 3.911 0 40 JHAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)Cn1nc(CN2CCCC2=O)oc1=S 12943487 OZMAGXUWZPIKMZ-UHFFFAOYSA-N 462.963 3.901 0 40 JHAB O=S(=O)(c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)CC1 13039527 LAVNFWFLXGAHLI-UHFFFAOYSA-N 477.615 3.753 0 40 JHAB CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13084923 HIGGWQMQPCOMCB-QFIPXVFZSA-N 456.974 3.508 0 40 JHAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13112713 XMBRAUWNLGLBRZ-UHFFFAOYSA-N 491.569 3.639 0 40 JHAB O=S(=O)(/C=C/c1ccccc1)N1CCN(C[C@@H](O)COC(c2ccccc2)c2ccccc2)CC1 13133759 DCNTZTDSAPGLGQ-JXJSOSRJSA-N 492.641 3.772 0 40 JHAB Cc1ccc(C)c(C(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)c1 13134371 UPIZJRMKOHCZKV-UHFFFAOYSA-N 458.562 3.954 0 40 JHAB COc1ccc(CCSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1 13691460 QBCIEWAPCPXBOV-MOPGFXCFSA-N 454.976 3.805 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1O 13956091 PNDICQSLINZSAD-UHFFFAOYSA-N 459.959 3.877 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 14085164 HQRYQFVGWRLQNQ-UHFFFAOYSA-N 465.575 3.621 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 14233189 HUTBNRTYEDZIDG-QGZVFWFLSA-N 472.394 3.594 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccc(C)cc1 14335937 BIZVCXCWKPALQE-UHFFFAOYSA-N 493.585 3.964 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(I)c2)cc1 14830358 OIEICUIKERSXHJ-UHFFFAOYSA-N 458.321 3.574 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)n2C)S(C)(=O)=O)cc1 15019684 XINBQVBHZHYQIP-UHFFFAOYSA-N 483.619 3.854 0 40 JHAB COc1ccc(CCNC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 15390975 JOWVYXQGULILBU-LJQANCHMSA-N 481.014 3.649 0 40 JHAB COc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1Br 15608455 LTWDMXPEFMRICW-UHFFFAOYSA-N 474.277 3.843 0 40 JHAB CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc(Br)c3)co2)s1 16047739 HUFCDUJYHPZHNL-UHFFFAOYSA-N 482.337 3.724 0 40 JHAB O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 16685098 VURZLQVMMQGKNS-HAVBXNNZSA-N 490.626 3.937 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)NC)cc1 16689827 HRBPRTLLJYNBPD-QGZVFWFLSA-N 463.625 3.930 0 40 JHAB COc1ccc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)cc1OC 16848430 GKHZSJAHCPKAMT-UHFFFAOYSA-N 465.528 3.672 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](C)Sc2nnc(N3CCOCC3)n2-c2ccccc2C)c1 17840249 PTYASRDECWGRIT-KRWDZBQOSA-N 483.594 3.549 0 40 JHAB O=C1C[C@@H](N2CCC(Oc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1Cl 18088164 WUEUMVANTBDQAA-QGZVFWFLSA-N 463.317 3.897 0 40 JHAB CCCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](C)NC(=O)OCc3ccccc3)cccc12 19204329 DTFQHTJJPFLAMD-QGZVFWFLSA-N 469.563 3.782 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2C)cc1OC 20005255 YZYFDYOWDWWOKV-OAQYLSRUSA-N 454.548 3.541 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 20009735 COEMSXMFGWWHQY-HXUWFJFHSA-N 474.966 3.886 0 40 JHAB CCN(CC(=O)N[C@H](C)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 20014616 YOCQFQIVCDJCQT-CYBMUJFWSA-N 459.793 3.991 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Cl 20016239 WTZPDEXBTHRYSP-SECBINFHSA-N 454.829 3.812 0 40 JHAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 20112047 ZGWLOBCQHKCSSG-OFOOKADWSA-N 450.579 3.767 0 40 JHAB biogenic O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccccc3)c12 21847678 FZEIQIAWJZFJFT-UHFFFAOYSA-N 460.559 3.698 0 40 JHAB CCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22248195 QOYNULIQVQSCSP-UZLBHIALSA-N 453.004 3.933 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(F)c(F)c1F 22249139 VJAGFRSKOWRREQ-UHFFFAOYSA-N 450.866 3.805 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NC(C)(C)C)C2)cc1 22258985 KYWDCGBXNDNXCJ-GOSISDBHSA-N 457.596 3.563 0 40 JHAB COc1ccc(-c2nc(C)c(C(=O)NCC3(N4CCN(C)CC4)CCCCC3)s2)cc1OC 22935534 XOXNCJUFKGAOIF-UHFFFAOYSA-N 472.655 3.816 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCOCC4)cc3)ccc2C)c1 23958541 HDPAXOGYVWAOFM-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB Cc1cc(C)cc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1 27233139 OFJUGCLJDUMRIQ-KRWDZBQOSA-N 494.354 3.912 0 40 JHAB O=C(NCCC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1)NC12CC3CC(CC(C3)C1)C2 29251344 VNYICEGIMYNTBO-UHFFFAOYSA-N 488.632 3.782 0 40 JHAB Cc1ccc(NC(=O)COc2cccc3c2CCC[C@H]3O)cc1S(=O)(=O)N1CCCCCC1 32691461 NCXDIOXXDAAUOD-JOCHJYFZSA-N 472.607 3.947 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 32735817 HMNMFAWALPPNRA-FQEVSTJZSA-N 466.563 3.760 0 40 JHAB COc1cc(N2C[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)CC2=O)cc(OC)c1OC 32779897 WEKXLKSGQOVBDF-FQEVSTJZSA-N 452.551 3.547 0 40 JHAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 32895236 RDDCFQJVOOBHHR-UHFFFAOYSA-N 456.902 3.607 0 40 JHAB C[C@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)C[C@@H](C)O1 34759487 QZYCXSVZOZEFLU-IYBDPMFKSA-N 457.983 3.826 0 40 JHAB CCOC(=O)c1sc(-c2ccc(C)cc2)cc1NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 36395797 LDOAZJRPWXBCQT-INIZCTEOSA-N 450.582 3.510 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 38772870 ITSRFAIWQRYHOY-LJQANCHMSA-N 471.623 3.964 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2NCCCN2CCOCC2)cc1 39843945 JNMXORVGAABGAU-UHFFFAOYSA-N 459.543 3.756 0 40 JHAB COc1cccc(NC(=O)c2nc(-c3ccco3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)c1 41105063 URUJFYSMFZDQNH-INIZCTEOSA-N 466.519 3.620 0 40 JHAB O=C(C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1)N1CCC2(CC1)OCCO2 49006477 KMXHWCMSWYOMHN-UHFFFAOYSA-N 493.539 3.520 0 40 JHAB biogenic COc1cc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc(OC)c1OC 59843173 KYPOKARNUDYWFZ-UHFFFAOYSA-N 459.307 3.844 0 40 JHAB CN(CC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 65565002 HDJOKHMNLVBYIO-QFIPXVFZSA-N 473.392 3.975 0 40 JHAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67204990 ZJXDWCFBSQWCIL-HXUWFJFHSA-N 493.004 3.500 0 40 JHAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c2s1 67225743 LHHRQODBHJAJTE-UHFFFAOYSA-N 484.379 3.891 0 40 JHAB Cc1ccc(F)cc1-n1ccn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1=O 67320263 DSPDTAZGPJAXPN-UHFFFAOYSA-N 455.795 3.758 0 40 JHAB NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccc(Br)cc2)CC1 72230201 FXWDHGYSDJPCLU-UHFFFAOYSA-N 453.793 3.720 0 40 JHAB O=C(C[C@@H](c1cccnc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96114365 FXHJUNNPAAJHAW-IBGZPJMESA-N 472.497 3.647 0 40 JHAB biogenic Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)c1 101231698 QFZLMPBGQWLBQJ-QZVLZIGFSA-N 455.510 3.901 0 40 JHAB COc1ccc(CNC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 102359820 MFCDTGSPJGUIQR-WZGNDQMWSA-N 450.373 3.979 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 170612475 BBNFSWHWBFQHPY-CAJKADDPSA-N 494.569 3.959 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223503244 SYBNNFYXTWFVGQ-RUZDIDTESA-N 450.510 3.737 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223769523 QHCFUYGEPYTMPF-RUZDIDTESA-N 480.586 3.962 0 40 JHAB CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223956858 KHLLZUVJMHPNSQ-GOSISDBHSA-N 469.003 3.705 0 40 JHAB Cc1cccc(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c1C 224526317 YVIXHNAGYLRFJN-UHFFFAOYSA-N 458.624 3.714 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(OC)cc3)cc2)S(C)(=O)=O)cc1 224705027 KEEAZAHRJFJYDL-UHFFFAOYSA-N 498.601 3.869 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccccc1F 224755072 BHSUDSABEFYURG-UHFFFAOYSA-N 456.539 3.739 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1Oc1ccccc1 225002076 KIWUBPQVPZAYED-UHFFFAOYSA-N 481.574 3.720 0 40 JHAB Cc1cc2nc(CCC(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)[nH]c2cc1C 257236671 HDEDMSRIGVQZPK-HHHXNRCGSA-N 472.593 3.545 0 40 JHAB Cc1cc2nc(CCC(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc45)C3)[nH]c2cc1C 257236672 HDEDMSRIGVQZPK-MHZLTWQESA-N 472.593 3.545 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1 257250174 JLJIRINZIPRDTP-NLFFAJNJSA-N 467.497 3.939 0 40 JHAB COc1ccccc1CN(CC(=O)O)C(=O)c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1C 257280683 OLWXOWXTKLREQZ-UHFFFAOYSA-N 498.580 3.635 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260862493 IBHXDIZLJIPPAU-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB COc1ccc(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)cc1 408652051 OBUQPBSEBAPUIV-BSZKWMGISA-N 490.943 3.642 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OC)cc1 408663769 NOUZBLJAJFGKLA-UHFFFAOYSA-N 491.338 3.699 0 40 JHAB COCCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O 409134010 RITBEXMDLNCIFW-LDADJPATSA-N 460.483 3.535 0 40 JHAB O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21)N1CCOCC1 409137293 WQSOCZPHRFBOTO-KQWNVCNZSA-N 491.569 3.615 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c1O[C@@H](C)C(=O)O 409240370 GWQBTCJEWUZUCA-VUQQOUJSSA-N 484.530 3.839 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H]1C[C@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056225968 GTKJMBFCFQPDIB-IFMALSPDSA-N 452.448 3.521 0 40 JHAB COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 2072313 RIWHTBOJXWSHBC-UHFFFAOYSA-N 468.575 3.566 0 40 JHAB CN(C)c1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 2444402 BQDZGFBOXNPNJZ-UHFFFAOYSA-N 480.528 3.881 0 40 JHAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O 2649382 YTURPSIRNVJJQQ-UHFFFAOYSA-N 474.542 3.614 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3229265 OMJWFSBJXFVXEG-UHFFFAOYSA-N 451.957 3.997 0 40 JHAB Cc1sc2nc3c(C(=O)N4CCCC4)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C 3382854 JRRMYWXGWXBWLW-UHFFFAOYSA-N 465.506 3.838 0 40 JHAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 3421608 KKJOUVPYNGDMET-QFIPXVFZSA-N 478.570 3.517 0 40 JHAB Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1C[C@@H]1COc2ccccc2O1 3445460 YGBGWGCDZQWPDN-LJQANCHMSA-N 461.547 3.896 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1C 3587792 GESIZIYGFXNPEL-UHFFFAOYSA-N 480.542 3.625 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(C)c1C 6632194 XOZSMRCZGARFPM-GOSISDBHSA-N 452.559 3.585 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(CNc3cc(Cl)ccc3Cl)n2C)s1 6860924 LROAJKTUCCXUEU-UHFFFAOYSA-N 458.400 3.879 0 40 JHAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccccc4)ccc(=O)n2C3)cc1 8300382 VAMBRGWEQGXIIE-PKOBYXMFSA-N 458.518 3.760 0 40 JHAB biogenic,in-vitro C[C@@H](C(=O)N1CCc2ccccc21)n1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 8826107 NPSWVDFGMZUNOQ-IBGZPJMESA-N 483.572 3.673 0 40 JHAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1cc(C)ccc1OC 9152097 DTVBUPXPNCEFPA-SFHVURJKSA-N 472.592 3.718 0 40 JHAB Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(Br)c2)c1 9252608 CORCQZKMQVYFHW-MOPGFXCFSA-N 471.330 3.821 0 40 JHAB CCOC(CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)C[C@@](C)(CC)OC3)OCC 9345319 ZBIBUKLCDDXLLP-HXUWFJFHSA-N 462.601 3.623 0 40 JHAB CCN(CC)c1ccc(-c2nc3c(n2C)CCN(C[C@@H](O)c2ccc(OC)cc2)C3)c(O)c1 9350009 GPIBRPNEPLCHPH-RUZDIDTESA-N 450.583 3.739 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)c1ccc2c(c1)CCCC2 9494717 PYENJEQBFFOUDM-IZHWHUGBSA-N 484.394 3.972 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)n1 9592986 MQCMBAUUXRQOCM-RUZDIDTESA-N 453.506 3.626 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)n2)cc1 9599529 WTIXLTGAWDONKM-LJQANCHMSA-N 487.603 3.871 0 40 JHAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)cc1 9614576 FGSQXVDFHDLNHN-LJAQVGFWSA-N 492.579 3.989 0 40 JHAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCc1ccco1 9616704 PLVLUVBQXIDEEF-UHFFFAOYSA-N 465.937 3.945 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9632040 FJNRVJXVWPFHJS-NRFANRHFSA-N 478.014 3.908 0 40 JHAB C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9670505 HBICXIXYADWANP-KRWDZBQOSA-N 460.563 3.771 0 40 JHAB O=C(c1ccccc1Oc1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 9955319 FVYVUZYLOHROOE-UHFFFAOYSA-N 458.486 3.904 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(C)=O)c3)C2)cc1Cl 9974696 HNFQBMJKGNWYQC-INIZCTEOSA-N 450.944 3.591 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)cc1C 10111127 UGIYISJNSLZRDR-UHFFFAOYSA-N 457.640 3.881 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300923 BQPQACNNKQKHQE-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccccc1 10540392 XZOSFILLNMOQML-UHFFFAOYSA-N 494.057 3.782 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCCc1ccc(-n2cccn2)cc1 10820893 BCUSOSXCPCVXHW-UHFFFAOYSA-N 473.533 3.809 0 40 JHAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N(Cc3ccccc3)C(=O)c3ccc(Cl)cc3)ccc21 12293354 TXKIHYGXBUMOPL-UHFFFAOYSA-N 469.950 3.562 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SC[C@@H]3CN(Cc4ccccc4)CCO3)nnc12 12514644 IGJKFMQVAXHPPC-FQEVSTJZSA-N 463.607 3.837 0 40 JHAB O=S(=O)(Nc1ccc(N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12584387 ORLYTASLNBIDCH-UHFFFAOYSA-N 463.625 3.652 0 40 JHAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 12709940 PFFXXKVMNAFDPM-UHFFFAOYSA-N 470.957 3.939 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCNC(=O)c1ccc(F)cc1F 12789605 BMUIXMQIZRYJKG-UHFFFAOYSA-N 477.817 3.854 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)c(C)c1 12798638 JSWYDGGNHDKGGH-VWLOTQADSA-N 486.634 3.989 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N4CCN(CCOc5ccccc5)CC4)CC3)c2c1C 12855870 HODWHSZAKNDXHT-UHFFFAOYSA-N 479.650 3.748 0 40 JHAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 12897608 KKSAKXAIVMUUQR-UHFFFAOYSA-N 471.341 3.689 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1 12910228 FSTXRFHYUWOJHL-INIZCTEOSA-N 463.987 3.614 0 40 JHAB NS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 12995162 GSHIXAIDAOWXID-UHFFFAOYSA-N 492.376 3.896 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13501821 IGGORCSPDMDXLP-SIKLNZKXSA-N 486.638 3.834 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 13668917 ODMABMKUUDNMDY-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB COc1cc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc(OC)c1 13692568 GRFKFAFHESSSPO-UHFFFAOYSA-N 467.956 3.796 0 40 JHAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(-c4ccccc4Br)o3)oc(C)c12 14117350 REVWSCCXJXKXIM-UHFFFAOYSA-N 476.312 3.676 0 40 JHAB O=C1CCN(C(=O)c2cccc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)c2)CC1 14170889 AEJTVJPMQBAEMJ-UHFFFAOYSA-N 476.598 3.992 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 14829895 LQVZIHMQUGBNGL-UHFFFAOYSA-N 469.607 3.661 0 40 JHAB O=C(C[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 15390995 AFTLFSIZMXOZBU-QGZVFWFLSA-N 450.944 3.683 0 40 JHAB COc1cc(CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC(F)F 16050437 BBRPODFVGRPIHE-MRXNPFEDSA-N 497.564 3.540 0 40 JHAB COc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl 16363654 NYSYQNWBEQRXIO-UHFFFAOYSA-N 454.383 3.986 0 40 JHAB CCOC(=O)C1CCN(CC(=O)Nc2c(Br)cc(C)cc2Br)CC1 16476371 WJNXZXKYCOURAY-UHFFFAOYSA-N 462.182 3.734 0 40 JHAB COc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccc(N5CCCC5=O)cc4)n3n2)cc1OC 16843999 MDFJFPUVLIFEAB-UHFFFAOYSA-N 477.546 3.521 0 40 JHAB COc1ccc(-c2cc3c(=O)[nH]nc(SCc4nc(-c5ccc(F)cc5)no4)n3n2)cc1OC 16844007 LFSJXZIQLJJKQY-UHFFFAOYSA-N 480.481 3.583 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc(C)cc1 20455641 IUIAIXOAOXXPFX-SFHVURJKSA-N 486.375 3.633 0 40 JHAB CC(C)n1cnc2nc(COc3cccc(NC(=O)COc4ccc(Cl)cc4)c3)cc(=O)n21 21796890 XWWXGYZRJVWLEK-UHFFFAOYSA-N 467.913 3.722 0 40 JHAB CCN(CC)[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Cc1ccccc1 23197814 GRAUPRJOWXUFJY-JOCHJYFZSA-N 457.565 3.886 0 40 JHAB Nc1nc(COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc(Nc2ccccc2)n1 23819239 AEHWNMNKUGORTL-UHFFFAOYSA-N 473.459 3.571 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C(C)C)cc34)CC2)c1 25024277 CHKJDXWKSVUFTL-UHFFFAOYSA-N 482.602 3.934 0 40 JHAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 25107422 DRWOXYHLJRPGPQ-YDXRHMNESA-N 488.547 3.535 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3cccnc3)CC2)c1 26780103 YABZJKFQHRGZGU-UHFFFAOYSA-N 470.982 3.523 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4)s3)CC2)cc1 28047518 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LYTGAKWYKDUIFC-UHFFFAOYSA-N 472.540 3.945 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3cccc(C)c3)oc2N2CCN(C(=O)C3CC3)CC2)cc1 40488401 ATBLCABNHSYKPT-UHFFFAOYSA-N 465.575 3.850 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC 41024925 VSZRNYMVBRWDPU-LJQANCHMSA-N 499.589 3.561 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)cc1 44900717 GXKROMGJLVCKOR-UHFFFAOYSA-N 474.586 3.946 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)N[C@@H](C)c3ccccc3)c2)c2c(c1=O)CCCC2 46027843 QUZPDVKEYDDEOX-KRWDZBQOSA-N 467.591 3.857 0 40 JHAB C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 49560929 LJYGJTIOUCFWGD-SFHVURJKSA-N 499.662 3.657 0 40 JHAB COC(=O)[C@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 62594997 KNACNLUXVYEGAF-QFBILLFUSA-N 474.355 3.724 0 40 JHAB COc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64985983 BABCWJYYWPVHAA-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1Cl 223131956 QWJAFPNBPNCOMG-PKTZIBPZSA-N 486.016 3.970 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223238880 FUXNZSIDZXAAMX-HSZRJFAPSA-N 487.666 3.792 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCO3)s1)c1ccc(Cl)cc1Cl 223431394 DTPKHHMTCGSDQU-UHFFFAOYSA-N 473.319 3.627 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 223668248 TWNXCCOKMCLDJT-LEWJYISDSA-N 451.504 3.575 0 40 JHAB CCc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 223922121 OMYOKDZROMJPRL-UHFFFAOYSA-N 468.575 3.892 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225717068 PUDKDFFQGWZFCH-HSZRJFAPSA-N 487.666 3.873 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 226402404 MCFFBWZHIIAVDV-ICSRYVJKSA-N 472.541 3.964 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1C=Cc3ccccc3[C@@H]21 247829684 KRFDNMSIZGUOFU-LNRXMEIDSA-N 458.514 3.604 0 40 JHAB COc1cc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1OCc1ccccn1 257231931 GITSLXVNXCXZCC-UHFFFAOYSA-N 466.437 3.807 0 40 JHAB Cc1cc(C)c2[nH]c(CCC(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc45)C3)nc2c1 257299538 RQLMGUNPNMDPLL-MHZLTWQESA-N 472.593 3.545 0 40 JHAB Cc1c(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3C)C2)cccc1N1CCOCC1 257303014 SFKYUELYGGGMGR-WNCULLNHSA-N 465.569 3.591 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260890235 CWPWBQHVVZUOHH-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260983321 BLLDDLKXOUYHKH-PMACEKPBSA-N 491.629 3.704 0 40 JHAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C 408594889 CWWWOFPWROWRLQ-UHFFFAOYSA-N 492.374 3.686 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408639381 FWVXEDUQSXKSOH-UPMIHDDMSA-N 472.541 3.651 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1 408654062 JIOVQDQAGUFHQN-INIZCTEOSA-N 459.340 3.855 0 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0 40 JHAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NC[C@@H]1CCCO1 920061 IETZAPDANUFXOV-ZDUSSCGKSA-N 455.458 3.669 0 40 JHAB CCc1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 1380874 OTIUDBMHFPOUGK-LKVPNWEUSA-N 499.611 3.992 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCN(c2ccccc2)CC1 2719980 GHRQUGARLKMUOC-UHFFFAOYSA-N 499.061 3.975 0 40 JHAB O=C(NCCc1ccc(Cl)cc1Cl)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 3336940 PURWJLUWSDSJCV-UHFFFAOYSA-N 456.376 3.577 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 3409602 KLBCPQHVEQEOCX-UHFFFAOYSA-N 472.485 3.762 0 40 JHAB Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1Cc1ccco1 3410958 XOINUKQGXAQYSA-UHFFFAOYSA-N 490.603 3.635 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2)CC1 4121782 FUWJBJDPIBBDSK-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 4647624 NSFGUMVDIWOYCK-SFHVURJKSA-N 490.585 3.776 0 40 JHAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)cc1 6242438 TVCMMVZODVRIGW-IMEWXKHHSA-N 480.611 3.614 0 40 JHAB CC(C)n1ncc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NCc4cccnc4)c3)cnc21 8720848 RZVOVNPYYRDXJL-UHFFFAOYSA-N 484.969 3.791 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2sc(NC(=O)Nc3cccc(Cl)c3)nc2C)CC1 8771701 GQSJQRVZSDJCRQ-UHFFFAOYSA-N 451.936 3.663 0 40 JHAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O 9129008 PWUFQBRCYMEWLU-HXUWFJFHSA-N 470.451 3.699 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2C[C@@H](C)O[C@H](C)C2)cc1 9203182 ZIVCBGYTXRMTJB-IAGOWNOFSA-N 492.644 3.731 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccncc1 9209159 ULKRTYRZOGHJOW-UHFFFAOYSA-N 457.519 3.538 0 40 JHAB O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9219884 AGMGZCBACWTLES-UHFFFAOYSA-N 482.587 3.587 0 40 JHAB O=C(OCc1cn2cc(Cl)ccc2n1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9245259 WPCXLWXHWBGNLJ-UHFFFAOYSA-N 452.875 3.722 0 40 JHAB O=C(O)CCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl 9260839 MMJXMQUEUSMXNF-IBGZPJMESA-N 451.704 3.837 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccccc2Br)n1C 9263250 SYLLKYLQYGYLQM-CYBMUJFWSA-N 474.384 3.799 0 40 JHAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccc(Cl)cc3)n2C)n1 9264076 HOQGAAJPDHAHGL-NSHDSACASA-N 450.977 3.534 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)c1 9265200 FUZPYUKQCGNGSM-UHFFFAOYSA-N 480.575 3.644 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccccc3F)C2)cc1 9392351 HJAGDICLWXBHFE-QFIPXVFZSA-N 491.541 3.876 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9513253 NWACIEGICVCRMD-INIZCTEOSA-N 458.609 3.712 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 9596270 SGNUHVVLWFRGIU-QGZVFWFLSA-N 494.596 3.858 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 9637566 CRIDMMGUPLZBEX-PZJWPPBQSA-N 499.633 3.808 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)OCc3csc(-c4cccc(OC)c4OC)n3)cc2C1=O 9701420 UOMGYGVBBZVJBT-UHFFFAOYSA-N 496.541 3.817 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)cc1 9711917 NORNQPFRZQOMDC-UHFFFAOYSA-N 499.571 3.866 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc(C(=O)NC2CC2)c1 9713189 YCIYGCIDVXVVCP-NRFANRHFSA-N 495.580 3.886 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1)c1c2ccc(Cl)c1Cl 9872285 FXJFRABGCKSLGD-FQEVSTJZSA-N 463.346 3.695 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)/C=C/c1cc2c(cc1OC)C[C@@H](C)O2 9882143 FQKKPKNVUOMVED-LQYUOIDQSA-N 455.536 3.819 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2C#N)cc1 9973189 IWFALERZKIFFHG-PKTZIBPZSA-N 486.480 3.649 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1C 10060045 YEZICUNKBXRHPU-UHFFFAOYSA-N 484.574 3.794 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)CC1 10217318 LYZUKUJUVGPFLT-UHFFFAOYSA-N 499.980 3.867 0 40 JHAB COc1cc(C(=O)N[C@H](C(=O)NCC2(c3ccccc3)CCC2)C(C)C)cc(OC)c1OC 10221785 SZHKYBMCVJLNPP-QFIPXVFZSA-N 454.567 3.705 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)c1ccc2c(c1)CCC2 10602780 UELIYMFHWISDFQ-MRXNPFEDSA-N 453.516 3.675 0 40 JHAB CC(C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1 11774674 XRVRRBVCTREUJO-UHFFFAOYSA-N 476.599 3.654 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12477971 SORYIIOXHPMITE-OAQYLSRUSA-N 462.510 3.524 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)CC2)cc1 12574438 QSDZVDVMRRURIY-DEOSSOPVSA-N 498.624 3.989 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)CC1 12623261 PVOQMQKGTSVXJZ-UHFFFAOYSA-N 452.580 3.672 0 40 JHAB COc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1S(=O)(=O)NC1CCCC1 12639111 LTLHGMGINSIXCE-UHFFFAOYSA-N 458.565 3.687 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1 12671836 PBBDHVZPLCALBF-RTBURBONSA-N 470.541 3.809 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12785202 FHNFKADRPLBYRU-QGZVFWFLSA-N 469.529 3.743 0 40 JHAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(Cc2ccc(Br)s2)CC1 12934964 PIQRUAJOONILGR-UHFFFAOYSA-N 479.375 3.977 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NCCC(C)C)c1ccc(Cl)cc1 13501904 WZIVLKKCUDDPEK-OAQYLSRUSA-N 495.045 3.894 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 13681649 YNRACSFACCJXEW-UHFFFAOYSA-N 499.614 3.914 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 15957497 JYYVTBRVTVMGPU-MVPDCNEZSA-N 471.601 3.989 0 40 JHAB biogenic Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001498 LVJRPHZSTWKCLS-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB Cc1ccccc1OCC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 16363006 PYXRNWNMLCJDRR-UHFFFAOYSA-N 453.486 3.742 0 40 JHAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)CCCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C 16607618 JWRQUTBOYGORNK-DNQXCXABSA-N 458.518 3.763 0 40 JHAB CCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)c2ccccc21 16728990 ZGWOVQQPOICENT-DQRAZIAOSA-N 474.586 3.917 0 40 JHAB CCN(CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 16750959 KZTVCSDPXXZPRY-NRFANRHFSA-N 452.482 3.606 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 20568949 RJHKUSBIVRNGTK-QDUHJBTASA-N 457.580 3.935 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c1 24498347 MCKMACXNXVKESS-OAHLLOKOSA-N 458.989 3.991 0 40 JHAB CCOC(=O)N1CCC(NC(=O)[C@H](C)N2C(=O)c3ccccc3[C@H]2c2cn(C)c3ccccc23)CC1 27528495 RSSDWKFQFGKAIJ-BVZFJXPGSA-N 488.588 3.849 0 40 JHAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)Nc1ccc(Cl)cc1 32615613 KKKMXPUNCRNVQO-UHFFFAOYSA-N 487.994 3.710 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 32640368 VFWKMZVRTGDFBA-FUHWJXTLSA-N 467.975 3.501 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](NCc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)c1 32865674 QZFQOGUIFBWPLV-AREMUKBSSA-N 493.629 3.794 0 40 JHAB COc1ccc(-c2csc3nc(C)nc(N4CCCC[C@H]4CNS(C)(=O)=O)c23)cc1OC 32926967 CJFRKFLPXFTHKM-INIZCTEOSA-N 476.624 3.592 0 40 JHAB COc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(Cl)cc5)nn4ccn23)cc1OC 38487615 PHLCWYBXVPHLCS-UHFFFAOYSA-N 490.951 3.964 0 40 JHAB COc1ccc(NC(=O)CN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c(OC)c1 38908389 JNQITDXOGBDZFK-UHFFFAOYSA-N 499.615 3.858 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)Nc5ccc(C)c(F)c5)CC4)nc3s2)c1 41077100 PNPNDYAPYRGEMH-UHFFFAOYSA-N 478.553 3.928 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 44883720 SVSXTMUNHDJDLS-BVZFJXPGSA-N 496.585 3.679 0 40 JHAB O=C(NCCNC(=O)c1n[nH]c2ccccc12)c1ccccc1-c1ccc(Cn2cccn2)cc1 58165978 GIWSNUKKXRVSOL-UHFFFAOYSA-N 464.529 3.635 0 40 JHAB Cc1sc(=O)n(CC(=O)NCc2ccc(-n3ccnc3C)c(F)c2)c1-c1ccc(F)cc1 65494400 MIEQXRUYLNLGNF-UHFFFAOYSA-N 454.502 3.974 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 101467069 ZCCFFTOJSXUOFS-GGILJOMBSA-N 460.530 3.879 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225117414 CFMUGICTPKZBJL-MRXNPFEDSA-N 498.026 3.928 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br 225433029 KYKPPFAXJQHCQE-LBPRGKRZSA-N 457.727 3.784 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225469272 AYFPCVMPPSJDKU-XMSQKQJNSA-N 494.057 3.828 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 225557660 PURCQEAGNGPOHS-LBPRGKRZSA-N 461.034 3.733 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc21 225690136 OFOLEGRPBSCYTB-UHFFFAOYSA-N 467.572 3.814 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225728492 ICUOZBUDLBWZIE-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB COc1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1OC 225839026 VIHRMOUNDPYOSU-UHFFFAOYSA-N 479.274 3.930 0 40 JHAB COc1ccc(Oc2nccnc2C2CCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)cc1 257211326 BYMKLPXFONVRCO-UHFFFAOYSA-N 456.506 3.878 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccc(C)cc1 408561490 TVIVDORJZSMNCN-UHFFFAOYSA-N 479.602 3.762 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(Cl)c1 408653202 DIGJEMGHLQSEQQ-MFRYECHYSA-N 452.894 3.671 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)c(C)c2)cc1 408675020 PAKKZDVBAKLQIK-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Br)c(C)c3)o2)cc1OC 408714621 SXQSMJCLXMBWNL-UHFFFAOYSA-N 476.327 3.862 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 409150507 CBHFCUUJEBMESU-SFHVURJKSA-N 481.622 3.809 0 40 JHAB CCn1c(SCC(=O)Nc2ncccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409152374 IWQBCBYZKNXABG-IBGZPJMESA-N 452.584 3.859 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)c1C 409351240 ZWPOTYCEAKUOEI-UHFFFAOYSA-N 486.521 3.763 0 40 JHAB Cc1cccc(CN(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 409389767 RYVWPUFQSCEPCV-UHFFFAOYSA-N 453.004 3.771 0 40 JHAB Cn1c(=O)n(CCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4)C3)cc2)c2ccccc21 585273790 QURKMBZFOLFKIK-LJAQVGFWSA-N 487.600 3.825 0 40 JHAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)c3cnc(C)nc3C)Cc3ccccc31)N2Cc1ccccn1 643567836 ZAWXQXNAYJXTNT-IZZNHLLZSA-N 498.631 3.921 0 40 JHAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3ccccn3)CC2)C(=O)N1 643581413 AGSVUACHRPBCSX-NRFANRHFSA-N 464.610 3.551 0 40 JHAB C[C@H](Sc1nc(CC(=O)Nc2ncc(Cc3c(F)cccc3F)s2)cs1)C(N)=O 1131056493 SNRMFEHHBJXXKW-VIFPVBQESA-N 454.549 3.616 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)c1cccc(Cl)c1)C2 1549167863 RVKLAJKFYQJYGD-QFIPXVFZSA-N 465.981 3.805 0 40 JHAB O=C(c1ncccc1C(F)(F)F)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988367 AGLRSZXHAFRSQV-OAQYLSRUSA-N 451.420 3.668 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1cccs1 631560 VPQYNHMDHYLTHT-QMJOVRGKSA-N 489.416 3.622 0 40 JHAB COc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1372854 WZOXYXRTHSRSCE-UHFFFAOYSA-N 484.535 3.913 0 40 JHAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2133996 DXICFGQSCWLYEU-CMJOXMDJSA-N 474.513 3.733 0 40 JHAB biogenic COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 2436352 XPIPDFULJQDUMT-CXAGYDPISA-N 465.333 3.510 0 40 JHAB COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccc(Cl)cc4)C2)C3)cc1 4237374 FBHDUIXKTZLOOP-FUHWJXTLSA-N 470.978 3.985 0 40 JHAB biogenic,in-vitro CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 6197871 KGKCUIMTQVVUCC-QFIPXVFZSA-N 450.587 3.591 0 40 JHAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 8848920 CIDCWNCAMRGERK-HSZRJFAPSA-N 498.988 3.905 0 40 JHAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)n1 8868056 WHNCUIZGZBDTSB-UHFFFAOYSA-N 490.419 3.973 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3 8878223 HSYYPKHCKMQPFN-UHFFFAOYSA-N 479.529 3.766 0 40 JHAB biogenic CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)C1=O 8943923 XFTCDENGIXBEQJ-QHCPKHFHSA-N 493.482 3.917 0 40 JHAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1)OCC3 8994249 VRHDKRKRMUARQK-DEOSSOPVSA-N 459.546 3.828 0 40 JHAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1 9374496 JPENLJDCZCIJEJ-INMHGKMJSA-N 458.948 3.894 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1OC 9379532 IEHIFVNUIMCUDI-UHFFFAOYSA-N 491.544 3.810 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(F)c3)C2)cc1 9380773 NOPSCQDRBWQPBC-QFIPXVFZSA-N 473.551 3.737 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccco3)C2)cc1 9380830 XJZPWYBKNXZKQU-OAQYLSRUSA-N 473.576 3.890 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2OC)cc1Cl 9405251 JXGZAJBGQWHYEZ-UHFFFAOYSA-N 497.964 3.636 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 9446522 FWRPBPLRTMIEGN-APWZRJJASA-N 464.609 3.530 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1cnn(-c2ccccc2)c1 9548584 SMFQKCFOXVPYIQ-UHFFFAOYSA-N 467.573 3.915 0 40 JHAB O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9584160 AYSPPFNXBBOCAD-UHFFFAOYSA-N 456.593 3.946 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1OC(F)F 9597093 CCVXLHLRIIEXGU-UHFFFAOYSA-N 482.505 3.648 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)ccc3OC)c2)cc1 9665217 ODVZFNVWVYFGFF-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CCOc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)o2)cc1 9666498 HLGLETIQOLDXLT-UHFFFAOYSA-N 481.534 3.869 0 40 JHAB O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1 9712087 CQBLTKNYCSJGHH-UHFFFAOYSA-N 483.556 3.545 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N(C)Cc3nc4ccccc4s3)nnc2N2CCOCC2)c1 9730852 UQPYVXGWRFOWKV-UHFFFAOYSA-N 494.646 3.773 0 40 JHAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 9747347 LYPRAHVOBXUHKE-SFHVURJKSA-N 484.405 3.682 0 40 JHAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCNC(=O)CC3)c2c1C 9748504 YZLMHHCVPPTZSY-UHFFFAOYSA-N 456.593 3.795 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)s2)cs1 9866766 YNGWNOPEYJGZQU-SFHVURJKSA-N 465.597 3.789 0 40 JHAB CCN(C(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(OC)c1)[C@H]1CCS(=O)(=O)C1 10082841 ZLCDUSMEADNTBF-FQEVSTJZSA-N 485.631 3.676 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128713 VCICDLKAOOZBSS-NRFANRHFSA-N 472.950 3.655 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1 12140722 NYXBWFCCRDXDSZ-UHFFFAOYSA-N 455.470 3.936 0 40 JHAB O=C(COc1ncnc2ccc(Br)cc12)NC(=O)NC12CC3CC(CC(C3)C1)C2 12633603 RCRYMWLVOOMUEI-UHFFFAOYSA-N 459.344 3.566 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(C)s3)C2=O)cc1 12752201 XDERXUNGAQTOIA-UHFFFAOYSA-N 450.516 3.752 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(C)cc4)n3)CC2)cc1 12780418 CZEATWVBLYZKRB-UHFFFAOYSA-N 471.604 3.664 0 40 JHAB Cc1ccc(NC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)cc1I 12902582 HCYIDWZDFZIRNW-ZDUSSCGKSA-N 450.276 3.742 0 40 JHAB CCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OCC 13012617 NPEIKLWCGICUAO-XYOKQWHBSA-N 454.523 3.756 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 13395391 BPYZIYVNRNZOGH-NLJXWPIHSA-N 488.971 3.940 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508319 FYUIZEWKADVQPB-AREMUKBSSA-N 489.551 3.724 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2cc(F)ccc2F)cs1 14086698 KCENHDMNHUYDAZ-FPYGCLRLSA-N 491.541 3.761 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4CC=C(c5ccccc5)CC4)C3=O)ccc2c1 14183399 FSPLRHWQXZDXIA-MUUNZHRXSA-N 469.541 3.931 0 40 JHAB O=C(Cc1n[nH]c(=S)n1Cc1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1 14244022 YQKBCITUNIZMQY-UHFFFAOYSA-N 492.468 3.700 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN(C)C)cc3)CC2)c1C 14244315 RSNDXRHMYSOUHQ-UHFFFAOYSA-N 471.667 3.699 0 40 JHAB O=C(COC(=O)c1cc2c(s1)-c1ccccc1OC2)NCC1(N2CCOCC2)CCCCC1 14681687 TVOWKBIGXBKYCA-UHFFFAOYSA-N 470.591 3.616 0 40 JHAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 16278426 FOBYGIOKZBPHNJ-UHFFFAOYSA-N 467.478 3.709 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)C1 17167168 ZZYOKZREJKPNAT-HUUCEWRRSA-N 457.527 3.586 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 17213523 WKZANZCPPWWVEO-UHFFFAOYSA-N 451.500 3.772 0 40 JHAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 19822631 UEYMJWHAUIRHTA-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C3=O 19861557 BLFKFRVVBXXCJU-HSZRJFAPSA-N 450.510 3.816 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OC 20020239 FQBAAZQJJDDORU-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB C[C@H](NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCCO2 24989313 BZQUCLHVZPIKPF-HOTGVXAUSA-N 485.585 3.770 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NC(=O)[C@@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c1C 25985823 HCNRGNVMAJGMBY-FUPPJEDESA-N 492.576 3.662 0 40 JHAB COc1ccc(CN(C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 26947276 XXMBBHALIHEXDT-FUHWJXTLSA-N 451.972 3.640 0 40 JHAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1cccc(I)c1 32127321 VDKIBTDPDFTUTL-UHFFFAOYSA-N 465.316 3.990 0 40 JHAB CC(=O)c1cc(F)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 32623900 FSRJWMMRXHZCBB-UHFFFAOYSA-N 466.849 3.804 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 32640365 VFWKMZVRTGDFBA-AEFFLSMTSA-N 467.975 3.501 0 40 JHAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 32853782 FVYDGDIJFJEOHO-VWLOTQADSA-N 450.579 3.769 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Nc3ncnc4c3oc3ccccc34)CC2)cc1 32888452 PVISNFXZHQZTPM-UHFFFAOYSA-N 465.535 3.600 0 40 JHAB CCC(=O)c1ccc(OCC(=O)NCCCN(Cc2cccnc2)C(=O)OC(C)(C)C)cc1 32916671 DLQOAHWYASCPKJ-UHFFFAOYSA-N 455.555 3.997 0 40 JHAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1cccc(Cn2nc3ccccn3c2=O)c1 32925766 PHQNZJPHLZIQCE-UHFFFAOYSA-N 459.506 3.988 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1 33326545 KVRSHXPLYPAIMG-GOSISDBHSA-N 472.009 3.904 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(I)cc3)C2=O)o1 34805855 VUVXJLIBFUCUED-RIYZIHGNSA-N 469.256 3.907 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)cc2)C1 36390211 LUIBHOWWWRTWEU-VWKPWSFCSA-N 473.620 3.795 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccccc5C)CC4)nc3s2)cc1 41077530 DPOXVGLPKDTDOP-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB Cc1c(C(=O)NCc2ccccc2N2CCOCC2)cnn1-c1ccc(Br)cc1 48312185 MYOSRRNOUGNKIT-UHFFFAOYSA-N 455.356 3.710 0 40 JHAB CCCCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2ccsc2c1=O 57426416 QQGJKNDXKLQLTD-UHFFFAOYSA-N 460.600 3.838 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)N[C@@H]1CCc2ccccc21 57492037 ZIWZTBWWJTXRNF-GOSISDBHSA-N 451.935 3.671 0 40 JHAB CCOC(=O)c1sc2ncc(S(=O)(=O)Nc3cnc4c(cnn4C(C)C)c3)cc2c1C 58245560 WHFAKNCKWIHZFD-UHFFFAOYSA-N 459.553 3.908 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 61999521 ZWUYRCJPMLQNLI-WFAUAPPHSA-N 455.539 3.763 0 40 JHAB biogenic CCn1c([C@@H](C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)nc2ccccc21 72045109 LSXODWSNNFBKPY-CQSZACIVSA-N 486.502 3.607 0 40 JHAB CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 77312340 XMXSUTQQSCOJBE-MQSUGXTHSA-N 464.606 3.988 0 40 JHAB in-vitro O=C1[C@@H]2N=NN(CC(=O)N(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 100033146 JEDRYOFIUJGPDT-FGZHOGPDSA-N 459.893 3.998 0 40 JHAB CSc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)NCCC3=CCCCC3)c2=O)cc1 102454197 OEOXTDNGOLSDOU-RWAPMGGUSA-N 498.714 3.863 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 107852556 QJVQBMZYRRIFLX-MRXNPFEDSA-N 453.568 3.662 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)cc1 222928709 YNLJLASXIUDEDG-HXUWFJFHSA-N 464.537 3.989 0 40 JHAB COc1cccc(N(CCCC(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)c1 223129648 MCKVQIDNJLJAPN-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223217023 PPXPQMVUXYRWJX-VWLOTQADSA-N 464.537 3.607 0 40 JHAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223276188 RGCHKOBDAOFGGO-SANMLTNESA-N 460.574 3.640 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223283985 KDTRENLOSCTLQA-QHCPKHFHSA-N 487.666 3.792 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3ccccc3)no2)cc1OC 223439659 KMGDNDWGDLTPRA-RGEXLXHISA-N 490.541 3.903 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224103764 NPYMTYZISGHZDA-HXUWFJFHSA-N 475.589 3.581 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224304514 OYNGTVGUJAHJFA-QFIPXVFZSA-N 494.057 3.684 0 40 JHAB COc1cccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)c1 224692749 AHLCJWBPKNXMRU-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225882944 WTMVSLVSJQSOTA-KDURUIRLSA-N 453.660 3.592 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC[C@@H]2CCCO2)n1 225908580 UQJFJBGSWALVTE-UNMCSNQZSA-N 495.697 3.647 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)C(C)(C)C)C2)CC1 257333588 YCEWUVKVECGBKV-DEOSSOPVSA-N 450.023 3.538 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCCCN2c3ccccc3C[C@H]2C)S(C)(=O)=O)c1 260762228 GZVREFVXTJUNPU-OAQYLSRUSA-N 457.640 3.807 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)CC2)c1C 408629564 DMYKVHFHJMAOAY-UHFFFAOYSA-N 451.592 3.571 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1 408662794 PMBCTVWRHMNGNE-SFTDATJTSA-N 450.491 3.560 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1cccc2ccccc12 408663728 ONORKHBFYJKUIV-WBYKHBECSA-N 466.493 3.947 0 40 JHAB 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)cc1C 408669639 RSOUBRKMFBDCBA-QCWVNVONSA-N 472.541 3.797 0 40 JHAB C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703430 FVUCZOTYUBWIDX-LLVKDONJSA-N 478.876 3.923 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408835604 OKUXXCKDMNVDKR-NLZIUFDSSA-N 476.598 3.894 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409120817 USRQUEOWZHUYLS-UHFFFAOYSA-N 497.573 3.805 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)c1 409322660 MNWGEKNBXXHKKX-UHFFFAOYSA-N 483.384 3.506 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCCN1CCCC1=O 585281717 QCMPDPKOJGKKAB-UHFFFAOYSA-N 486.584 3.632 0 40 JHAB Cc1nc(C)n(CC(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)n1 643563627 HBJHOUKXLXPZPF-UHFFFAOYSA-N 481.641 3.548 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCc2nnc(C(C)C)o2)Cc2cc(F)c(F)cc21 643581392 PIWPJKPACXCMGA-UHFFFAOYSA-N 491.583 3.901 0 40 JHAB O=C(c1cnc(Cl)cc1Cl)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556255 ACRIEGNKANWISS-NLFFAJNJSA-N 497.382 3.821 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(OC)c(O)cc3Br)C2=O)cc1 1008644 IPDMCFALRFGOCC-IUXPMGMMSA-N 493.335 3.847 0 40 JHAB O=C(CN(Cc1ccc(F)cc1)C(=O)Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1 1410117 MSPCIOGXPKWEHK-UHFFFAOYSA-N 461.537 3.872 0 40 JHAB Cc1c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 2623442 BEVZBMNOVRYJCH-UHFFFAOYSA-N 460.563 3.673 0 40 JHAB NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 3241054 UBGUFAAECDNAJA-XNTDXEJSSA-N 484.487 3.972 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)ccc1O 3283284 HZSTUZUKMDYVPF-RIYZIHGNSA-N 476.485 3.857 0 40 JHAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 3297645 RKGKHNGKKZXHPU-AWEZNQCLSA-N 486.550 3.732 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)n1N 3343346 KMYMPPCDFCAISC-UHFFFAOYSA-N 452.565 3.830 0 40 JHAB COc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 6135716 RNEMPTRVRMEVQA-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB CCN(CC)c1ccc([C@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 8438586 LLYCKJVJWFLVCN-IPVQETTRSA-N 475.626 3.971 0 40 JHAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCC2 8601737 WSXVERIVHRTNIF-UHFFFAOYSA-N 468.545 3.823 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 8750132 QPIPNIQAGTVLQG-UHFFFAOYSA-N 482.433 3.829 0 40 JHAB NC(=O)C1CCN(C(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1 8766663 NLYIREHSPKQRKM-IBGZPJMESA-N 493.007 3.789 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C2=O)c1C 8965792 HJKXYVIMJYJZIA-CPJLOUKISA-N 453.539 3.970 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)sc(C(=O)NC)c1C 9283470 UNCFYJDHLVEJMJ-UHFFFAOYSA-N 490.632 3.817 0 40 JHAB CC(C)Oc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2=O)cc1 9353743 CFNNVLGMYNIWNT-DDBGFLLRSA-N 455.477 3.839 0 40 JHAB Cc1ccc(-c2csc3ncn(Cc4cccc(S(=O)(=O)N5CCOCC5)c4)c(=O)c23)cc1 9412359 CPTAGCQRKQDEJX-UHFFFAOYSA-N 481.599 3.503 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCCC1 9444263 ABIAKGBNPLWPNO-UHFFFAOYSA-N 452.536 3.744 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2Cl)cc1 9526102 BWYVIMNUJAZRBW-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB 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CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(-c2ccc(O)cc2)cc1 12885802 PKUCSDNFNPSHER-HSZRJFAPSA-N 477.586 3.973 0 40 JHAB C[C@H](NC(=O)COc1ccccc1)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12980999 GZMNPSOJUDQGJH-NRFANRHFSA-N 468.557 3.798 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 13063340 LVWISQDZUQFOCE-UHFFFAOYSA-N 482.587 3.960 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccccc2)cc1OC 13676528 RZNJZWUNUWMSQW-GOSISDBHSA-N 466.559 3.877 0 40 JHAB Cn1c(N2CCN(C(=O)c3ccccc3Br)CC2)nc2sc3c(c2c1=O)CCCC3 13721046 CZUXHFDCZODXIU-UHFFFAOYSA-N 487.423 3.599 0 40 JHAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)CC1 14271690 XKQLBQWHPKPOKX-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB O=C(N=[S@]1(=O)N=C(C(Cl)(Cl)Cl)N=C(N2CCCCC2)O1)C(Cl)(Cl)Cl 15188051 JLVFODJBFYDXHH-DEOSSOPVSA-N 479.000 3.822 0 40 JHAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1ccccc1 15221838 KYWOAWSUVOJYRX-HNNXBMFYSA-N 450.944 3.699 0 40 JHAB 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C[C@@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)S(C)(=O)=O 409408902 DZVBJXSBIHEYPU-QFIPXVFZSA-N 477.630 3.775 0 40 JHAB O=C(Cc1ccc(N[C@@H]2CC(=O)N(c3cccc(O)c3)C2=O)cc1)N1CCCc2ccccc21 596253038 UDRRJCPHEWINAB-HSZRJFAPSA-N 455.514 3.658 0 40 JHAB COc1ccc(-c2noc(CN3CCN(Cc4ccc(Br)s4)CC3)n2)c(OC)c1 620803581 RHLWWRJSFCUFBL-UHFFFAOYSA-N 479.400 3.896 0 40 JHAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555398 PSABQRNLFRGJPU-MHZLTWQESA-N 493.535 3.614 0 40 JHAB Cc1ccccc1CCNC(=O)[C@@H]1CCC(=O)NCCCCCOc2ccc(Cl)cc2C(=O)N1 643571057 UCVOUNVDJHZNRX-QFIPXVFZSA-N 486.012 3.565 0 40 JHAB CC1(C)C[C@H](NS(=O)(=O)c2ccccc2)C[C@@](C)(CNS(=O)(=O)c2ccccc2)C1 670923 YDYBLCYOLHCXNT-PGRDOPGGSA-N 450.626 3.528 0 40 JHAB CC[C@@]1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccc5c(c4)OCO5)n32)CO1 717962 MWKOSNVZZWNYQE-QFIPXVFZSA-N 470.576 3.905 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)sc(C)c1C 937544 PKWIMOKOHFPMDZ-UHFFFAOYSA-N 450.582 3.969 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Br)cc1Br)C2=O 3595929 XECDRBDYBYXQPC-BMLIUANNSA-N 473.165 3.651 0 40 JHAB COc1cc2c(c(OC)c1OC)C1=C([C@@H](NC(C)=O)CC2)[C@H]2C(=O)[C@]3(OC)[C@H]([C@H]12)C(C)(C)C3(C)C 4972223 NFWTUQBFMAWYOY-IZVREYADSA-N 483.605 3.813 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1 6132710 HHCKFORXXCEBPI-UHFFFAOYSA-N 466.588 3.657 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(CCCO)nn32)c(OC)c1 8437207 ZREZLSYLMBGHIQ-JOCHJYFZSA-N 483.956 3.801 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(O)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 8589962 LQFOZLPIRMNFDF-HSZRJFAPSA-N 484.516 3.991 0 40 JHAB O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1 8741788 HUULPMZFKSWNQA-JTAQYXEDSA-N 471.435 3.765 0 40 JHAB COc1ccccc1CN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8772313 BWYABZMHRJMKAC-UHFFFAOYSA-N 486.615 3.620 0 40 JHAB NC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)cc1 8861362 IVMSEBAILZMHDZ-VWLOTQADSA-N 485.565 3.693 0 40 JHAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9120932 OQOHWDGKXHCSGK-UHFFFAOYSA-N 485.635 3.790 0 40 JHAB COc1ccc2c(CCNC(=O)[C@H](C)Sc3nnnn3-c3ccc(Cl)cc3)c[nH]c2c1 9252693 BKXYJOVOEWFPAY-ZDUSSCGKSA-N 456.959 3.645 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Br)cc1 9283351 AVPVQXCOZJJOTD-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccc(Cl)cc3)[C@@H]4C2=O)cc1 9435802 UPBXAQFPCNVUHZ-KOOZYQMWSA-N 452.938 3.508 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9500690 VMZHXWLMHDSJQF-AREMUKBSSA-N 495.482 3.810 0 40 JHAB O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2=O)cc1 9515613 CRUHPORDLFYHLT-UHFFFAOYSA-N 469.485 3.529 0 40 JHAB C[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1 9540424 PVCKHMQJVJGMTF-IBGZPJMESA-N 478.570 3.862 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NCCc3ccc(F)cc3)C2=O)cc1C 9633631 DARAKFKJQKOPKU-MHZLTWQESA-N 459.521 3.597 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 9662202 FLCSBJDFGUCACC-UHFFFAOYSA-N 498.605 3.769 0 40 JHAB CC(C)[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1 9733782 RUCHSLHEXVKWDE-IBGZPJMESA-N 472.032 3.619 0 40 JHAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9783796 ZVQASOVBKNKRCX-UHFFFAOYSA-N 497.043 3.637 0 40 JHAB CCC(=O)N(c1nnc(SCc2cc(=O)n3cc(Br)ccc3n2)s1)C1CC1 9813494 KQSNWWIGAXQSIV-UHFFFAOYSA-N 466.386 3.506 0 40 JHAB O=C(OCc1cc(Cl)c2c(c1)OCCO2)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11235083 AIJIAPJENQIYHU-UHFFFAOYSA-N 497.861 3.528 0 40 JHAB O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11403567 YMNROANXGIHCTN-GVDBMIGSSA-N 469.003 3.823 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1 11649460 JAWOOTUFIPZVSV-UHFFFAOYSA-N 472.501 3.764 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 11914830 WSKXRHJJHJTXJZ-GOSISDBHSA-N 460.939 3.833 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)c3cc(S(=O)(=O)NC(C)C)ccc3C)CC2)c(OC)c1 11918978 NJOGBUVICBASCA-UHFFFAOYSA-N 488.606 3.637 0 40 JHAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 12062792 NTUGXJFGYHYYMO-HXOBKFHXSA-N 497.569 3.713 0 40 JHAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12486458 GWLPHGRVPCMYDJ-URXFXBBRSA-N 495.963 3.733 0 40 JHAB COc1ccc(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1OC 12527677 IVUHBAOGDXDAKS-UHFFFAOYSA-N 477.970 3.768 0 40 JHAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(-n3c(NCCO)nc4ccccc43)c2c1C 12547571 GBADEPNKNXBZOB-UHFFFAOYSA-N 494.621 3.905 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccsc4)CC3)cc2)cc1 12556977 PUMDEBBPVWZGEQ-UHFFFAOYSA-N 485.631 3.906 0 40 JHAB CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nc2cc(S(N)(=O)=O)ccc21 12604252 WPFRARWMUQKTTM-NSHDSACASA-N 468.398 3.830 0 40 JHAB COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)N2CCOCC2)cc1 12697532 ILRGSNSXPKWXFL-QFIPXVFZSA-N 468.985 3.705 0 40 JHAB Cc1cccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1 12758171 VTPFXVOVAUJYRK-UHFFFAOYSA-N 478.636 3.675 0 40 JHAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 12788589 VFNJHGJICUYMJO-LMKMVOKYSA-N 480.565 3.999 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3c(COc4ccccc4)nc4ccccc43)CC2)cc1 13073758 WPIBSXCJBKWBMH-UHFFFAOYSA-N 476.602 3.888 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)N(c2ccccc2)c2nc(C)cs2)c1 13138984 CCYRBZPYLMTIRM-UHFFFAOYSA-N 489.619 3.714 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4cccs4)C3=O)c2C)cc1 13164892 FHLCGIDGXKQEKO-UHFFFAOYSA-N 479.558 3.591 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13498559 HNSBXSFGEHBKLD-QHCPKHFHSA-N 466.586 3.528 0 40 JHAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 13506717 UXUMAQVQWPZLOH-XMMPIXPASA-N 477.517 3.638 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506746 HLGWHNZSJUWHMX-QHCPKHFHSA-N 465.575 3.900 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)Cc3cccc4cccnc34)cc2)C1 14019812 IHYRTFZVICFWNO-OALUTQOASA-N 495.601 3.626 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 14384239 GZCBJSZDVZECPU-IAGOWNOFSA-N 480.590 3.547 0 40 JHAB O=c1cc(CN2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)nc2sccn12 15143777 UEUNAELPOXGGRR-UHFFFAOYSA-N 460.588 3.750 0 40 JHAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3-c3ccccc3)nc(C(C)(C)C)nc2n(C)c1=O 15280683 SOJYWRHUQIBYBU-UHFFFAOYSA-N 489.601 3.723 0 40 JHAB COC(=O)c1sccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 15606580 KZTNNMZBUWFUFH-UHFFFAOYSA-N 450.582 3.698 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)sc(C)c1C 16006839 PPOUHHACDPJFQB-ZIAGYGMSSA-N 480.608 3.592 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 16228102 TZVPYQBZENPUKB-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB O=C(O)[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(N2CCN(c4ccccc4F)CC2)c(Cl)c1=O)C3 16450309 VMXGSZGGSSCHHS-LGHASZRESA-N 486.975 3.598 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cs1 17524554 DBBDPQBIGOUFQR-UHFFFAOYSA-N 470.620 3.678 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)cc2c1 19825448 ITCBZDCESXCJKS-UHFFFAOYSA-N 484.691 3.751 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 19856713 LDIGMCXDDRMOCI-UHFFFAOYSA-N 458.923 3.580 0 40 JHAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)C1 19933137 HRUWUFJIDCCPFK-SFHVURJKSA-N 465.579 3.762 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc(OC)c1OC 20153472 GHZXGWNRMYLBSE-UHFFFAOYSA-N 459.307 3.844 0 40 JHAB CC(C)c1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1 20193851 KMZGVVMRAZNINB-UHFFFAOYSA-N 491.614 3.775 0 40 JHAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]12 20467178 PRFSJSFTXHUKCN-MTWOVEBYSA-N 453.583 3.549 0 40 JHAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1C 22268188 MBHRGLDUGNUTKQ-VWLOTQADSA-N 496.629 3.651 0 40 JHAB Cc1nc(NC(=S)NC(=O)c2ccccc2Br)ccc1I 22712179 KNFSWHFMCQSATM-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2(c3ccccc3)CC2)cc1 23258500 KHRMHFGYNNYOCW-UHFFFAOYSA-N 478.570 3.517 0 40 JHAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 23298841 VROPLULEFMETJS-UHFFFAOYSA-N 493.593 3.791 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccc(-c2ccccc2)cc1 23936630 RLUFZSWMGUHWEP-CRYYWNKWSA-N 471.513 3.727 0 40 JHAB COc1cc2c(cc1OC)CN(CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)CC2 23957213 YPZNAXPSSXCIDM-UHFFFAOYSA-N 457.530 3.515 0 40 JHAB COc1ccc(-c2nnc(CN3C(=O)N[C@](C)(c4ccc5cc(OC)ccc5c4)C3=O)o2)cc1 23995008 PAKUYKNWICQXKN-RUZDIDTESA-N 458.474 3.874 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccc(Cl)c(Cl)c1 24236144 BRCQFRDSMHTPQN-AWEZNQCLSA-N 477.300 3.564 0 40 JHAB CCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)O[C@H](C)C2 24710120 QMHRRZBMGRUJQU-GOSISDBHSA-N 473.591 3.861 0 40 JHAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)o2)c1 27479501 UBBFFJGNNFGAIG-KRWDZBQOSA-N 455.536 3.656 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1 57427046 XZDVTTTTWNBVFM-UHFFFAOYSA-N 461.543 3.731 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(C)c(Cl)c2)c1=O 57490678 MXUWPUMTRTXRLD-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1cccc(F)c1 57504731 IJQTWUYMKGWCDU-UHFFFAOYSA-N 453.451 3.636 0 40 JHAB COc1ccc(-c2nc(C(=O)NCc3ccc(S(=O)(=O)N(C)C(C)C)cc3)cs2)cc1OC 62602724 SVIQKXLNRSFUCJ-UHFFFAOYSA-N 489.619 3.786 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1 72003940 HQYZFCNQKPZQLI-HNNXBMFYSA-N 454.939 3.984 0 40 JHAB O=C(COC(=O)c1ccccc1I)NCc1ccccc1Br 72329997 NMRNHSVGQSNLMA-UHFFFAOYSA-N 474.092 3.527 0 40 JHAB COc1ccc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2)cc1OC 96116498 PVXLFPLLLHIIII-RBBKRZOGSA-N 451.567 3.950 0 40 JHAB biogenic Nn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)nnc1C1CC1 96481863 RNUAWCPAESZRIV-UFGOPQKESA-N 464.551 3.971 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 100218276 HJRPWMQCDYZUOL-GBXYDCMPSA-N 463.537 3.713 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 102395982 UXOPKSZIOMWARA-RKOMNEFPSA-N 452.345 3.919 0 40 JHAB COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N\NS(=O)(=O)c3ccc(C)cc3)oc12 102626073 QNZOQWKHFMBFJF-OCOZRVBESA-N 498.582 3.685 0 40 JHAB CCN(CC)CCn1c(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)nc2ccccc21 103150686 PTNYJYGVMSIWRI-XCGOXOSTSA-N 461.614 3.904 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C(C)C 223306583 JRBUCUVZRUWKOV-KRWDZBQOSA-N 476.595 3.542 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1cccc3ccccc13)O2 223553317 KMVZASXEDOULAG-DEOSSOPVSA-N 482.602 3.860 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223828772 FRPYQYGQEQUGPT-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccccc3Cl)s2)c1 223885185 KNKOKTAPYYWISB-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1OCC 224088239 KUQFGJCSDWICQO-INIZCTEOSA-N 458.580 3.823 0 40 JHAB CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 224420382 RJUNIVLOJRHBJH-UHFFFAOYSA-N 466.987 3.722 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225098055 LUVOPZMZDHIUGC-RUZDIDTESA-N 495.645 3.794 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225142835 OXOQUHWVKPFLFG-XMMPIXPASA-N 487.666 3.711 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225428760 BQVFKBLKQNJFMP-INIZCTEOSA-N 487.528 3.688 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 225472615 AINPEOBBQNMQIZ-IBGZPJMESA-N 494.057 3.828 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225531354 FUWWKJJJCCZVTE-QGZVFWFLSA-N 471.019 3.929 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1 225649472 MSGZMMMIFNWRSZ-UHFFFAOYSA-N 474.633 3.966 0 40 JHAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)N4C[C@H](C(=O)NCCc5ccccc5)Oc5ccccc54)cn1c23 225862032 KROPWDUTZQJLIU-NIYFSFCBSA-N 493.563 3.885 0 40 JHAB COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3)CO4)CCOCC2)cc1 257266433 MCZSPNPTLMIWCJ-DEOSSOPVSA-N 451.563 3.973 0 40 JHAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCCN(C(=O)C4CCCCC4)CC3)n2)[nH]n1 257282951 OWAPRCUETAWCEC-OAQYLSRUSA-N 494.688 3.755 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2C[C@@H](c3ccccc3)[C@H]3[C@@H]2CCCCCN3C)c1 257304718 SMVSZHJETRJUCJ-LNBJVWSJSA-N 464.610 3.935 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3=CCCCC3)Oc3cc(C)ccc32)cc1 260848782 QBPSUXQADCAWGR-HSZRJFAPSA-N 456.564 3.577 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOCc3ccccc3)Oc3ccc(C)cc32)cc1 260853380 XPTDULPOXSQPLK-RUZDIDTESA-N 480.586 3.593 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261059160 NJPVABUNTIEQKS-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408644735 SVXXQDPJPZLYNR-YUXAGFNASA-N 458.514 3.663 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408654764 GVVVPOXDOOWYMM-PAIGMYNKSA-N 494.547 3.623 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1 408668689 VFZJMJLBDIGCGM-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 408693096 GYGJDRHFILLIQT-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB COC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)sc2c1CCCC2 408701608 BAHQVHAPIZBJAT-UHFFFAOYSA-N 462.593 3.759 0 40 JHAB COc1cccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(F)cc4)cc3)C(=O)O2)c1 409021164 YMSDKOSWGLINKF-BKUYFWCQSA-N 453.447 3.947 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3)C2)cc1 409151255 FUTALYWEGFWSAB-FUPPJEDESA-N 477.605 3.833 0 40 JHAB CCOCCCNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 409331940 INRONYWFUDXQLU-UHFFFAOYSA-N 456.967 3.521 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(F)c3)CCO2)C1=O 643555935 FJVLCRRDXOXOSM-SANMLTNESA-N 454.542 3.691 0 40 JHAB CN1CCCCCN(C(=O)CCCn2cncn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583184 JXRHVDQWNCHELY-DEOSSOPVSA-N 489.620 3.833 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 858062 RWBSPMUFWYJEFX-UHFFFAOYSA-N 465.413 3.695 0 40 JHAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC 906729 MKIJNTNIUQCUFX-UHFFFAOYSA-N 458.540 3.634 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)sc(C)c1C 1467717 IXDDTVXIRYZEIB-QGZVFWFLSA-N 450.582 3.642 0 40 JHAB O=C(N[C@@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1cccc(Cl)c1 2192231 BRPNHRJWYYPXDB-MRXNPFEDSA-N 481.736 3.983 0 40 JHAB CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2301468 BUUIMIIUAGYYOK-INIZCTEOSA-N 484.603 3.847 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)c1 3225443 QQOCSDGXEGNTQC-UHFFFAOYSA-N 469.013 3.986 0 40 JHAB CCN(C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1)[C@@H]1CCS(=O)(=O)C1 3370733 MBNHXASKXSLVPU-LLVKDONJSA-N 472.013 3.732 0 40 JHAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCC(C)C)cc1 6015126 ZMBUTRSMACPUBS-UHFFFAOYSA-N 467.591 3.841 0 40 JHAB COc1cc2cc(CN(CCCN(C)C)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 6283192 BWIJZSZRSIHQDA-GOSISDBHSA-N 482.650 3.935 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1 8645525 IKPPZQXEGLGPIS-HHHXNRCGSA-N 472.545 3.728 0 40 JHAB CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2 8667030 FSBGJVDQCVGUAA-UHFFFAOYSA-N 478.572 3.554 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3(N(C)C)CCCCC3)cc2)cc1 8860849 MUTBZESEASRXKH-UHFFFAOYSA-N 473.639 3.580 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)NCc4ccco4)cc2)C(=O)[C@]31C 8918198 YTKCWJMNHATGTN-MHZLTWQESA-N 484.512 3.940 0 40 JHAB biogenic CCOc1cc([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)ccc1O 9169100 QUIVIEMPYZHWBY-MVOHMCPASA-N 464.555 3.514 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 9204071 JOLFPLKGSOEWSZ-QHCPKHFHSA-N 472.467 3.638 0 40 JHAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1C 9302346 VMSNGQWAVVWWDX-IOAHRDFVSA-N 471.602 3.622 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(OC(F)F)cc1 9351078 IXEXOYCPNYEOBH-UHFFFAOYSA-N 464.490 3.798 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(OCc2ccccc2)cc1 9412691 BDNULZSSWPGJJY-SFHVURJKSA-N 482.558 3.732 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1=O 9511244 XPJMPQIKSOIBBD-LJQANCHMSA-N 485.606 3.560 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9585178 ZFEXCPQKFSXDMJ-UHFFFAOYSA-N 499.976 3.832 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)c1 9603224 MOEVQVPJIWRENK-UHFFFAOYSA-N 485.496 3.863 0 40 JHAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccccc1C(=O)NC1CC1 9633436 RPOCVQYVVWVHDI-UHFFFAOYSA-N 481.512 3.622 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)s3)CC2)c1 9671411 TVHWOUNSMROZLR-UHFFFAOYSA-N 455.001 3.663 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@H](c2ccco2)N2CCCC2)nn1-c1ccccc1C(F)(F)F 9818825 KKBBCYVNPFSIDQ-GOSISDBHSA-N 460.456 3.720 0 40 JHAB CCOC(=O)c1ccc(NC(=S)NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 9933862 FDRUTSJLVHYGEQ-UHFFFAOYSA-N 482.027 3.656 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974344 IIVCHZIPSISAOQ-UHFFFAOYSA-N 466.563 3.603 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9992038 BFQYFYRBTJYMCU-UHFFFAOYSA-N 462.015 3.650 0 40 JHAB COc1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 12361833 YTJOSQURAJUXNX-QHCPKHFHSA-N 472.563 3.625 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 12527464 WLUKGYVGDZOYHB-HNNXBMFYSA-N 466.365 3.694 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12536789 GMHXUBYUEXPLAN-UHFFFAOYSA-N 490.532 3.547 0 40 JHAB COc1cccc(CN(C)C(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c1 12596066 GAHMEKLJKVVBOG-UHFFFAOYSA-N 479.606 3.850 0 40 JHAB O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(C(=O)c2ccccc2)CC1 12601171 IWHQHVDDGSWBSG-SDNWHVSQSA-N 466.541 3.911 0 40 JHAB COc1cccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)c2nccn2C)c1 12629695 JRSWIBKBMVQWLB-YDIMBITNSA-N 496.633 3.615 0 40 JHAB CC[C@@H](C)N1CCC(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)C1=O 12727662 JKXPKTNKRKQMKL-JPYJTQIMSA-N 462.550 3.826 0 40 JHAB CN(C(=O)CSc1nnnn1-c1ccccc1)[C@@]1(c2ccccc2Cl)CCCCC1=O 12749194 BTFMSKYEVBWNHM-JOCHJYFZSA-N 455.971 3.905 0 40 JHAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 12756194 MLIAAGDTCCVTNA-CJFMBICVSA-N 480.996 3.660 0 40 JHAB CC(C)C[C@H](NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)O 12764511 HCZVLPPFOIKRJI-HNNXBMFYSA-N 452.964 3.553 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)c2)cc1 12766479 XLJVWMZRIWCHCW-QHCPKHFHSA-N 455.555 3.968 0 40 JHAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc2c(c1)OCCO2 12766674 WCUJLYFCYAEHNA-HSZRJFAPSA-N 494.560 3.650 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)c1 12906828 PZQKFJSUIGFKTF-HHHXNRCGSA-N 471.513 3.822 0 40 JHAB CCC[C@@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503224 VYPQMKAOLZWNJU-FQEVSTJZSA-N 498.045 3.714 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccccc1)S(C)(=O)=O 13685805 UHTVVMTUERROHM-JOCHJYFZSA-N 457.596 3.932 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C(C)=O)c2)c(OC)c1 16097206 GHHYRUXOBYSKFQ-UHFFFAOYSA-N 454.504 3.960 0 40 JHAB COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OC(C)C 16293035 TVRQKLXAIZZTDZ-ZDLGFXPLSA-N 457.914 3.976 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1 16843108 WDQWJHKPXJNJAR-UHFFFAOYSA-N 497.964 3.652 0 40 JHAB Cc1nc(-c2cccnc2)sc1CCNS(=O)(=O)c1ccc(I)cc1 16992281 FYYVGRBAIFGCGE-UHFFFAOYSA-N 485.372 3.639 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCCc3ccccc3)c12 16992759 HCPZZXBWFRQKRW-NRFANRHFSA-N 492.576 3.878 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17136063 PYNWOSNSSIIJIU-UHFFFAOYSA-N 483.532 3.958 0 40 JHAB O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 17178277 MQMAIHQYNDFELB-UHFFFAOYSA-N 450.516 3.852 0 40 JHAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc(=O)c2cc1Cl 18207464 MDAQVIZHPYIGKQ-GASCZTMLSA-N 490.965 3.805 0 40 JHAB O=C(Nc1cc2c(cc1Br)OCCO2)C1CCN(C(=O)c2cccs2)CC1 18699337 NRCAKABOVSKWQZ-UHFFFAOYSA-N 451.342 3.773 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1cccc(Br)c1 19935286 LFHBVRZLAZBYRU-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4cc(C)ccc4n3)c(=O)n2[C@@H]1c1ccc(OC)cc1 20609320 KBPYHRURLUXICB-LWUPDDLQSA-N 499.592 3.664 0 40 JHAB CC(C)C[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 20760198 XDVGEPILKNMMNB-CCPXWOOUSA-N 490.563 3.766 0 40 JHAB biogenic COc1ccc(OCCN2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1 22200759 WYCDBXAHNHYYRY-UHFFFAOYSA-N 488.009 3.516 0 40 JHAB Cc1ccc([C@@H](NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1 22517311 YRLJSWQWCMVLGJ-VWLOTQADSA-N 464.587 3.676 0 40 JHAB Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1 22997567 UOOLWUSJMUGBIY-NRFANRHFSA-N 453.564 3.500 0 40 JHAB COc1ccccc1NC(=O)Cc1noc(CN2CCN([C@@H](C)c3ccccc3Cl)CC2)n1 23057705 VOLQEXBDATWQRI-KRWDZBQOSA-N 469.973 3.792 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3ccc(C)o3)N3CCOCC3)cc2)cc1 23957270 MFMOHKXWHMUIPN-DEOSSOPVSA-N 497.617 3.525 0 40 JHAB O=S(=O)(CCSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccc(Cl)cc1 25044178 VCPIYPBSTBLITP-UHFFFAOYSA-N 475.057 3.866 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)c1C 25621618 VYALJAVVBDIIHA-UHFFFAOYSA-N 485.650 3.774 0 40 JHAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCN2CCCC2)CC1 31816084 NJKUOPCCYSTZCG-SANMLTNESA-N 462.594 3.586 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1C 32640064 LJCZMDQJSHUINN-PZJWPPBQSA-N 457.621 3.579 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c1 32640274 OKISEBLJIHTBDX-OALUTQOASA-N 464.012 3.670 0 40 JHAB O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32753435 CUHKJROSTLDMJD-UHFFFAOYSA-N 466.891 3.952 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c(OC)c1 33749687 HWSPIGKFKKPRPZ-UHFFFAOYSA-N 498.601 3.893 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 33937011 INOZRACELRVJBR-GGAORHGYSA-N 466.586 3.598 0 40 JHAB CC(=O)Nc1cccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)c1 36685843 KZBYDEVRZDGZPX-UHFFFAOYSA-N 492.561 3.700 0 40 JHAB O=C(NCc1cccs1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 44165844 CSESXUBOPWUOEY-UHFFFAOYSA-N 482.052 3.904 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 44900217 WKCLMBVQRPXJKR-UHFFFAOYSA-N 467.385 3.638 0 40 JHAB COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(C(F)(F)F)cc4)c(=O)n3c(C)n2)cc1 67226633 AIUALEJQXNGCMM-UHFFFAOYSA-N 457.412 3.533 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)nc1C 71850895 FALXDOGEQFXUMX-IBGZPJMESA-N 455.580 3.810 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1 95232846 MANWDRWHONVULU-SANMLTNESA-N 454.578 3.637 0 40 JHAB CC(C)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 101166551 MASLWBOKCGOADB-RBUKOAKNSA-N 470.327 3.504 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@@H]3[C@@H]2C1=O 101476812 CLHIUAVAKWREBE-MBDNFAEBSA-N 495.373 3.554 0 40 JHAB COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102865834 TVMHIMKEVYLVGY-RJGXRXQPSA-N 458.470 3.533 0 40 JHAB Cn1/c(=N\C(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc3c2N=S=N3)sc2ccccc21 104992788 AOTCZWNALNBKPJ-WGLILOHCSA-N 473.605 3.637 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2ccc(Cl)cc2)cc1OC 107880096 WAUQXYLCCNDUGR-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222498086 SKOCSJVRJXATBJ-JOCHJYFZSA-N 494.057 3.601 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 222865862 SKZIMIXMXCFNFV-UHFFFAOYSA-N 480.586 3.842 0 40 JHAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1ccc2c(c1)CCCC2 223069437 BTGYEXXFSXVYRE-XMMPIXPASA-N 456.608 3.776 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223259084 PMYXQCONOWOIPY-HSZRJFAPSA-N 487.666 3.646 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c(OC)c1 223286459 ARFKUTGUOQRJEX-KRWDZBQOSA-N 478.611 3.788 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223750574 CMYDRWFBIOCKKR-OAQYLSRUSA-N 485.650 3.563 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224178745 XLBRQYVXSKNWTR-UHFFFAOYSA-N 469.003 3.789 0 40 JHAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 224201082 FWKQXHNHOGUYSQ-UHFFFAOYSA-N 485.433 3.868 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1Cl 224352813 CREAJEXTXWKUCU-UHFFFAOYSA-N 457.379 3.977 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1OCC 224360377 DCNVINHXGTZPMG-MRXNPFEDSA-N 469.003 3.776 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1cccc2ccccc12 224766732 HLZIZNAZGRWRJS-UHFFFAOYSA-N 451.592 3.518 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)s1 224798763 LTRTZPCURSMZIJ-UHFFFAOYSA-N 478.621 3.883 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1Cl 224812954 NNOATAFUWBBTMH-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB COc1cccc(CN(C(=O)COc2ccccc2OC)[C@H](C)C(=O)NC2CCCCC2)c1 224931549 TVNPROSJJVHULB-LJQANCHMSA-N 454.567 3.949 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3sc4c(c3C(=O)OC)CCCC4)ccc21 225690848 ZDVDPRUKNJYSHT-UHFFFAOYSA-N 452.579 3.611 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)C[C@H](NS(C)(=O)=O)c3ccc(Cl)cc3)cc2)CC1 225949050 PAJRLVAVRAZVEV-IBGZPJMESA-N 464.971 3.554 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)c1ccc(F)cc1)Cc1ccccc1 226045877 VWBKPMVPHSPEJV-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB CCN(CC(=O)Nc1c(C)cc(Br)cc1C)S(=O)(=O)c1cc(F)ccc1OC 226076474 BMORTTJNACCVCW-UHFFFAOYSA-N 473.364 3.863 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4CC)nc(O)c32)cc1 253569871 MWTSLASUCLHMEY-RTBURBONSA-N 495.580 3.973 0 40 JHAB COc1ccccc1CN(C)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)c(F)c2)[C@@H]1O 257238658 HLYLAOZKCQCXTM-LGKPFJOYSA-N 478.536 3.879 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 260736819 IVVYRYKFLJPTRH-WBVHZDCISA-N 466.987 3.635 0 40 JHAB CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccccc1 408609569 PDQAWDCLTPJOAA-LJQANCHMSA-N 493.585 3.673 0 40 JHAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)c1C 408660110 UQECFVJESRFOBO-OAHLLOKOSA-N 451.361 3.729 0 40 JHAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)N1CCOCC1 408960675 HSVRDWAKZRHGDX-HMAPJEAMSA-N 461.543 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)C2CCCCC2)cc1OC 409003472 HEHNGBDMQBBZHO-UHFFFAOYSA-N 450.532 3.805 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cc(F)cc(F)c1)CC2 643581721 UQFDUDGCERHSON-CVDCTZTESA-N 479.612 3.785 0 40 JHAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]12 825672 ABVBYNVQUIODDO-MSRUFZRRSA-N 457.501 3.991 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1 885965 NJJSDSAFXAWEIP-DEOSSOPVSA-N 494.571 3.952 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)c1nnnn1C[C@H]1CCCO1 894099 INGPIWYTORUJFE-RCZVLFRGSA-N 472.593 3.922 0 40 JHAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 931148 FNANVYQCXFFRFX-XMMPIXPASA-N 456.502 3.778 0 40 JHAB CCOCC(=O)N[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 1588674 FQTHLSCRBAIBIC-QGZVFWFLSA-N 459.564 3.602 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1 2095361 KEAPVHBOQGQBOU-JYFHCDHNSA-N 471.557 3.972 0 40 JHAB biogenic COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1-c1ccccc1 2327419 FIJZYIAGAQORAM-UHFFFAOYSA-N 459.531 3.773 0 40 JHAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc(=O)c2c1 2430207 FNOPAJGFSYWSFV-UHFFFAOYSA-N 478.530 3.870 0 40 JHAB O=C1CN(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2N1 2628463 SGEONBZTRXBEPC-UHFFFAOYSA-N 452.470 3.681 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)c1 3241244 LVVDYXDYSDMRKK-UHFFFAOYSA-N 495.557 3.656 0 40 JHAB O=C(N[C@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 3388612 BDCBCOHUCRSULO-DEOSSOPVSA-N 483.634 3.505 0 40 JHAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4ccccc4OC)ccc(=O)n2C3)cc1 5441356 XUFFDWYLIZAUKF-PKOBYXMFSA-N 488.544 3.769 0 40 JHAB biogenic,in-vitro O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1-c1nc2ccccc2[nH]1 6017220 CDBYVKVOLDKDET-SDNWHVSQSA-N 488.569 3.903 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1 8691252 KRKFOUHWXQXMBP-QHCPKHFHSA-N 450.466 3.796 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2nccn2-c2cccc(F)c2)CC1 8719982 BIYGPBIMDUCYAW-UHFFFAOYSA-N 482.537 3.710 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 8740012 JOARZBPJWBUZKP-HXUWFJFHSA-N 453.491 3.976 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1 9112674 MCVCJYSDYZIEOT-GOSISDBHSA-N 484.622 3.952 0 40 JHAB O=C(COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1OC(F)F 9119272 IMBGGQSIEVDWRE-UHFFFAOYSA-N 480.423 3.880 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(-n3cccn3)cc2)c1 9245782 JKZVVFMLEINIMW-UHFFFAOYSA-N 467.595 3.755 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C 9284072 YPEXZLJFRAQBPS-UHFFFAOYSA-N 471.970 3.904 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)C1=O 9464940 CDKWXRYSMNFAFK-MHZLTWQESA-N 477.561 3.753 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ncnc2c1cnn2-c1ccccc1 9483621 XASQUQHKSVLLCB-UHFFFAOYSA-N 461.547 3.728 0 40 JHAB C[C@@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C)C(=O)N[C@@H]1CCCc2ccccc21 9491501 RWQYVEXAJIXQFJ-AUSIDOKSSA-N 484.666 3.921 0 40 JHAB O=C(c1ccc(OCc2cscn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9494006 VFOAOPIOCLWQNH-UHFFFAOYSA-N 497.642 3.748 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9512750 JQIOTFCDYAOFSL-UHFFFAOYSA-N 462.535 3.744 0 40 JHAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c1=O 9536401 MEMUACIWLRPVMS-UHFFFAOYSA-N 460.559 3.824 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)C1=O 9589112 QUXJFZPISUAGOR-MHZLTWQESA-N 473.529 3.922 0 40 JHAB COc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc(OC)c1OC 9632737 UVONWTBABHZXQU-UHFFFAOYSA-N 462.568 3.838 0 40 JHAB COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 9636871 FRWAWZNXORYJGK-UHFFFAOYSA-N 490.931 3.833 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccccc1 9665088 ROTQYJLDEUDNPF-UHFFFAOYSA-N 470.934 3.887 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1OC 9715059 WUTYVJCHUQWMQQ-UHFFFAOYSA-N 451.504 3.512 0 40 JHAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1cn(-c2ccccc2)nc1-c1ccccc1 9790361 PCIGZVYIXMHYHO-UHFFFAOYSA-N 460.559 3.534 0 40 JHAB Cc1c(NC(=O)CNc2ccccc2C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 9835967 AVAGVSLBRLNQCV-UHFFFAOYSA-N 455.518 3.787 0 40 JHAB COc1ccc(NC(=O)NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 10058767 VVNORENKPPGLQF-UHFFFAOYSA-N 494.577 3.539 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 12604229 KEGUBGJUGGWVJL-NRFANRHFSA-N 490.988 3.519 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12804885 WEISFLCLTNCOOW-JKSUJKDBSA-N 481.412 3.736 0 40 JHAB CN(c1ccc(OC(=O)c2ccc(N3CCCC3=O)cc2)cc1)S(=O)(=O)c1ccccc1F 12872565 DKPLAMUTOQZLNM-UHFFFAOYSA-N 468.506 3.997 0 40 JHAB Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1C[C@H]1CCCO1 12911637 FNLRKWYLOLIACO-OAQYLSRUSA-N 467.566 3.546 0 40 JHAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCCn3nc4ccccn4c3=O)[C@@H]2c2cccs2)cc1 12918879 SPJUDBRWXIVXAB-WMZHIEFXSA-N 476.558 3.594 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nc4nc(C)cc(C)n4n3)[C@@H](c3ccco3)C2)cc1 13114658 JSOFFJRFQZBBMV-LJQANCHMSA-N 462.535 3.813 0 40 JHAB O=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 13120410 LPYMHSRGNDDAAA-LJQANCHMSA-N 498.988 3.890 0 40 JHAB COc1ccccc1C(=O)N1[C@@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N[C@@H]2CCCC[C@H]21 13135604 DJDDTYQCCFQBQZ-NRSPTQNISA-N 469.969 3.938 0 40 JHAB CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 13370284 MUBJIYBPFMEDAE-UHFFFAOYSA-N 476.624 3.917 0 40 JHAB Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4C)cc3s2)c(C)c1 13388146 QRTQKENWNTUOIJ-UHFFFAOYSA-N 499.647 3.898 0 40 JHAB CC(C)(C)n1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1 13561774 DPOKIUOPLBPUCH-GOSISDBHSA-N 462.476 3.587 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1Cl 13683204 OUCBRYHLTZWQKK-UHFFFAOYSA-N 461.005 3.537 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cccc(OC)c3OC)CC2)CC1 13940412 GIGZSVUJXZEIPW-UHFFFAOYSA-N 467.610 3.663 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 14140125 JHSFFIZRRONNOU-XMMPIXPASA-N 488.565 3.775 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1 15647412 YWHMNBBUXYINSQ-MDWZMJQESA-N 491.057 3.774 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(c4ccccc4F)CC3)nc12 16077994 YYMUFYPLRNRDMK-UHFFFAOYSA-N 452.559 3.509 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)ccc21 16549458 DRYAKLPHWXOJBK-LAUBAEHRSA-N 463.534 3.654 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccc(SC(F)F)cc1 17011147 WTHRJQPCMICOFB-CQSZACIVSA-N 484.546 3.970 0 40 JHAB Cc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c1C 17135643 HGERABNCCRJROL-UHFFFAOYSA-N 472.998 3.693 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1OC 20023008 BXNLFDLMWQWQLX-OAHLLOKOSA-N 497.013 3.834 0 40 JHAB COc1ccccc1[C@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1CCCN1CCOCC1 20308879 SILABGNOVQFWGX-QFIPXVFZSA-N 468.937 3.723 0 40 JHAB Cc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)n(-c2nc3c(F)cccc3s2)n1 21685448 TYKVLAHJLPZHQJ-CQSZACIVSA-N 491.595 3.783 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21763132 OKKCAONSUCYOBD-UHFFFAOYSA-N 451.445 3.897 0 40 JHAB COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1F 22074090 NMJFESPMAWMQGD-UHFFFAOYSA-N 467.379 3.988 0 40 JHAB CCOc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)cc1 23125874 UOHIHHIURNEATQ-UHFFFAOYSA-N 476.489 3.620 0 40 JHAB CCCn1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nnc1-c1ccncc1 23138303 UKIIPNODXNMUBM-UHFFFAOYSA-N 469.571 3.963 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1 23705345 GPJFBYUNSFYVFS-UHFFFAOYSA-N 497.802 3.659 0 40 JHAB CN(CC(=O)O[C@H](c1ccccc1)c1ccccn1)S(=O)(=O)c1ccc(Br)cc1 31717837 GJSQXXSQBXALOS-OAQYLSRUSA-N 475.364 3.797 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325730 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3.514 0 40 JHAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 95346142 IMMVMIKOQHAMIG-AEFFLSMTSA-N 460.715 3.734 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)cc1 100362236 UYLZZLOLMSWGRM-UHFFFAOYSA-N 453.593 3.943 0 40 JHAB COc1cc([C@H]2N=C(N3CCC(Cc4ccccc4)CC3)Nc3nc(C)cc(=O)n32)ccc1O 104280039 KQPNLRWDLQHBSO-DEOSSOPVSA-N 459.550 3.549 0 40 JHAB C[C@@H]1[C@@H](NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCC[C@H]1C 110531585 QONWCAZRKYKULT-UWVAXJGDSA-N 451.658 3.680 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccccc2)cc1OC 113935492 SJWRBWMEQPKODV-UHFFFAOYSA-N 466.625 3.547 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 222811420 RSOZRIUUDDLSKB-MRXNPFEDSA-N 463.372 3.617 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 223738684 HMNHDFNHLPLGSH-UHFFFAOYSA-N 454.548 3.984 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 224654193 QXGSHRJEZIAZEC-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCC3)c2)c(I)c1 225029009 BGVLLMXYUKRERQ-UHFFFAOYSA-N 484.359 3.945 0 40 JHAB C[C@H](COc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225429288 IINPVEGWGIEGLB-LLVKDONJSA-N 487.390 3.843 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225471389 VCHFLUZRBJSHTE-FQEVSTJZSA-N 473.639 3.518 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225483778 JXOIBCOGXKWRIL-ZJSXRUAMSA-N 487.666 3.955 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2cccc(OC)c2)cc1 226010381 SSQMHXVYFNHPNB-UHFFFAOYSA-N 468.575 3.600 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)CCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)no1 226051044 RLPMWYMEGRBCOD-UHFFFAOYSA-N 456.568 3.605 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)cc2)Cc2ccccc2)cc1 226064335 FPXCBOJLZCMQBF-UHFFFAOYSA-N 482.602 3.943 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)C[C@@H]2c2ccccc2OC)cc1 257209882 BSGMBYJDBHZLLB-HSZRJFAPSA-N 460.534 3.888 0 40 JHAB CCN1CCN(CCCNC(=O)[C@@]2(Cc3cccc(-c4ccccc4OC)c3)CCCO2)CC1 257267426 MHGWVIMGSOTZLU-NDEPHWFRSA-N 465.638 3.598 0 40 JHAB Cc1ccc(F)cc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257272484 NCORMTODHNICOB-AREMUKBSSA-N 490.019 3.602 0 40 JHAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1cccc(Cl)c1 257302730 SEBYFKMCDYZIIM-UHFFFAOYSA-N 472.998 3.880 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260813005 ODXKHYXUOBBACT-KDOFPFPSSA-N 454.976 3.779 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260890798 LOLOVFLJXYRNNS-SJORKVTESA-N 498.020 3.577 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 408528380 FYYWVCMERRUENM-UHFFFAOYSA-N 486.977 3.795 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)cc1NC(=O)c1ccccc1 408554614 CVDJSLBTUFYWOP-UHFFFAOYSA-N 454.504 3.925 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 408581693 ADTATNWHLUDWRS-AWEZNQCLSA-N 468.959 3.611 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)cc1Cl 408594224 PEZCJAOSMPCTNQ-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4c(C)cccc4C)cc3)C(=O)[C@@H]12 408653699 AJHDXISJGKPXHM-WJFJTQNHSA-N 458.514 3.801 0 40 JHAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1C 408696070 ZOKSLGCJCRFEDT-UHFFFAOYSA-N 462.593 3.543 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408829346 FNUXNLDGQRQNNU-FCKOQQNDSA-N 476.598 3.894 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 408926490 UHPAEXSVJBKOSR-INIZCTEOSA-N 471.044 3.943 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1cccc2ccccc12 409029718 AQMDUEBODHDALB-NLZIUFDSSA-N 470.550 3.657 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)c1 409051551 DBERYMHWUUWWNW-NRFANRHFSA-N 467.595 3.990 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 409116365 NNBREIYGJJAASD-SFHVURJKSA-N 481.574 3.591 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1 409127183 GTMCEPLOULYQEQ-UHFFFAOYSA-N 467.547 3.878 0 40 JHAB O=C(c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1)N1CCC(N2CCNC2=O)CC1 515935123 SDCPYNLFSRWBPN-UHFFFAOYSA-N 498.562 3.916 0 40 JHAB COC(=O)c1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 931223 FQVDNSSXANYKHA-DEOSSOPVSA-N 484.512 3.556 0 40 JHAB Cc1c(N2C(=O)CS(=O)(=O)[C@@H]2c2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 1092293 ZXNJPDAZSLJRJH-AREMUKBSSA-N 489.553 3.737 0 40 JHAB CCOC(=O)c1sc2nc(CSCC(=O)NCc3ccc(Cl)cc3)[nH]c(=O)c2c1C 2616075 QGRNUOFEPDYMLC-UHFFFAOYSA-N 465.984 3.673 0 40 JHAB Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1 3144479 SEFWVIVRUJBOGJ-UHFFFAOYSA-N 496.575 3.868 0 40 JHAB O=C1Nc2ccccc2/C1=N/N=C/C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1 3268264 OHXBIWNWSIQRBP-RBHAXGTBSA-N 457.490 3.786 0 40 JHAB O=C1O[C@H]2[C@H](C(=O)O)Sc3c(sc(=O)n3-c3ccccc3)[C@@H]2c2cc(Br)ccc21 4124471 OREZDCBPAATILW-IIAWOOMASA-N 490.356 3.891 0 40 JHAB O=C(CN1CCCCC1)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1 6173197 PDDBNVIESZYJKR-UHFFFAOYSA-N 482.631 3.986 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccccc1 6488893 IFPOORAWUNWSTF-CKNGIZQFSA-N 450.585 3.520 0 40 JHAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 8601348 SSPZMACRVOUNFX-FQEVSTJZSA-N 494.997 3.531 0 40 JHAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)c(C)c4)ccn3n2)cc1OC 8608765 UGOLBNDMMDLMLI-UHFFFAOYSA-N 497.349 3.890 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(F)cc4)s3)CC2)cc1 8685666 MKGDKMSZTBOJIC-UHFFFAOYSA-N 460.556 3.692 0 40 JHAB aggregator COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 8719268 FSPJBPBNJQXJIR-UHFFFAOYSA-N 452.532 3.971 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 8745501 JRKVNUBLUUUNKE-VWLOTQADSA-N 495.532 3.659 0 40 JHAB CCCNC(=O)[C@H]1CN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c2ccccc2O1 8747251 DGFDFKLCONAPEE-QPPBQGQZSA-N 467.566 3.887 0 40 JHAB CCN(C(=O)c1sc2ccccc2c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8776463 BHRCLBCAKWBYKU-UHFFFAOYSA-N 454.939 3.702 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nnc(NC(=O)C3CCCC3)s2)c(=O)n(-c2ccccc2)n1C 9056729 LOJQKUNCFNNCHL-AWEZNQCLSA-N 486.623 3.584 0 40 JHAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9119094 BWBXGQYFCKNIPB-UHFFFAOYSA-N 471.598 3.834 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCc3ccccc31)n2CC 9120242 LGUPHOGQJRJFIZ-UHFFFAOYSA-N 454.596 3.609 0 40 JHAB CC(C)CN(C(=O)Cc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9244687 BOMUFUIZGQEDAV-UHFFFAOYSA-N 475.376 3.706 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccc2c(c1)OCCO2 9255260 KALIDKBPFPIYEC-GOSISDBHSA-N 484.618 3.615 0 40 JHAB Cc1sc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)nc1-c1ccccc1 9305379 RJIXGRDOXSXUJV-UHFFFAOYSA-N 468.564 3.501 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2c(F)cccc2s1 9353540 BIQSDNWDPGTCML-UHFFFAOYSA-N 489.594 3.914 0 40 JHAB CCOc1cc([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)ccc1O 9380106 QUIVIEMPYZHWBY-AJGMTHFWSA-N 464.555 3.514 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2=O)cc1 9491900 MKVSCDAXFKLXFK-IBGZPJMESA-N 493.585 3.902 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1Cl 9508322 VLQMIOIFLUEQLZ-UHFFFAOYSA-N 498.948 3.567 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)NCCc1csc2nc(-c3ccccc3F)nn12 9569582 LUYMEYDBIROFDL-UHFFFAOYSA-N 460.556 3.743 0 40 JHAB Cc1cc(N2CCN(C(=O)Cc3c(C)c4ccc(O)c(C)c4oc3=O)CC2)nc2ccccc12 9575244 BWMYCKUQNSFFAM-UHFFFAOYSA-N 457.530 3.863 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCC[C@@H]1C 9613264 ZZHCMJPHQOXNBL-INIZCTEOSA-N 470.547 3.779 0 40 JHAB COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 9669446 XUGLOSRWONQTRI-FQEVSTJZSA-N 497.642 3.818 0 40 JHAB CCCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9767990 WAXWSTNASWEPRB-NRFANRHFSA-N 484.647 3.761 0 40 JHAB COc1cc(C(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)cc(OC)c1OC 9808943 PLMOVONUAWCIDI-UHFFFAOYSA-N 470.526 3.904 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1ccc(F)cc1)C(C)C 9944320 VUTKPIWCIXDSHF-HXUWFJFHSA-N 499.568 3.993 0 40 JHAB CC[C@H](C)N(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 9949099 KQGUISXJXLYBQO-FXAWDEMLSA-N 483.586 3.961 0 40 JHAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)C1=O 10422829 ASPKGFGYZFENNJ-SBUREZEXSA-N 484.484 3.764 0 40 JHAB Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 11087275 IVABRAFPIBDJDG-UHFFFAOYSA-N 488.613 3.892 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3csc(-c4ccc(F)cc4)n3)CC2)cc1 11555429 AZKNECONEJKQHG-UHFFFAOYSA-N 459.568 3.841 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)NCc1cccc(Cl)c1 12108499 QTISETHHZHBBKE-SFHVURJKSA-N 450.008 3.509 0 40 JHAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCC(=O)Nc1ccc(C)cc1 12465575 OWNOZXVJPANETM-HMAPJEAMSA-N 471.538 3.791 0 40 JHAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12537488 QGRZLRSVGDGZAO-JOCHJYFZSA-N 480.506 3.750 0 40 JHAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C)n(Cc3ccc(S(N)(=O)=O)cc3)c2C)cc1 12695997 FZGSVQWCNBDPLJ-SFHVURJKSA-N 483.590 3.547 0 40 JHAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc2c(c1)OCCO2 12766678 WCUJLYFCYAEHNA-QHCPKHFHSA-N 494.560 3.650 0 40 JHAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12785678 MFOYWPAHDHMAGI-DEOSSOPVSA-N 469.497 3.619 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@@H]3CC)CC2)cc1 12785891 ZETZIZOMLCZFGP-NRFANRHFSA-N 490.647 3.862 0 40 JHAB CCn1ncc2c(C(=O)Nc3ccc(C)c(S(=O)(=O)NC)c3)cc(-c3cccs3)nc21 12821182 LKFMDRFNLDZAMZ-UHFFFAOYSA-N 455.565 3.649 0 40 JHAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccnn1Cc1cccc(Cl)c1 12855811 DOCCZBLATAOYTD-DEOSSOPVSA-N 463.925 3.522 0 40 JHAB C[C@H](O)Cn1c(SCC(=O)NCc2ccccc2Cl)nc2ccc(Br)cc2c1=O 12986760 CZULVXMPGLBVRE-LBPRGKRZSA-N 496.814 3.602 0 40 JHAB O=C(c1ccco1)N1CCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CC1 13117601 QXBHYZRMKPYLJB-UHFFFAOYSA-N 495.630 3.807 0 40 JHAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O)OCO3 13150913 WLKKUDXAQDQOIJ-UHFFFAOYSA-N 470.503 3.972 0 40 JHAB CSCC[C@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)O 13424501 WNTOYMIYHAEKCQ-NAVNFMRLSA-N 477.380 3.543 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c1 13504876 OQIOVHJWHRFYFN-AREMUKBSSA-N 488.567 3.789 0 40 JHAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14129214 YXZWZOMOFJUYKW-AWEZNQCLSA-N 493.636 3.647 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(Cn3[nH]c(/C=C/c4ccc(C)o4)nc3=S)CC2)cc1 14200356 GNHNDDSQICNMTM-DHZHZOJOSA-N 473.624 3.675 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)C1 15614963 QNNMTCQAVHYKCF-GOSISDBHSA-N 476.982 3.507 0 40 JHAB Cc1cccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)c1 15728293 ZMOGPDHHTDTQSG-SANMLTNESA-N 460.555 3.773 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccc(C)cn4c3=O)n2C)c(Cl)c1 15859204 KZIMDTOFVQPDRK-UHFFFAOYSA-N 482.997 3.723 0 40 JHAB CCCCCCNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1 15922157 MEBBLSIPBSUOHQ-NRFANRHFSA-N 460.596 3.516 0 40 JHAB COc1cc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16742133 YCZTWTNUYVUYKV-FQEVSTJZSA-N 475.607 3.839 0 40 JHAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 16844265 WMHGEORWAPCVFY-UHFFFAOYSA-N 459.568 3.959 0 40 JHAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)c1 17135463 ZBUCLZQWLZIRTF-UHFFFAOYSA-N 483.532 3.958 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 18830958 MLWXLZZRGZHFBP-UHFFFAOYSA-N 468.044 3.534 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1OC 20005849 RVDQGXPGRAASOQ-NRFANRHFSA-N 472.538 3.680 0 40 JHAB COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)NCc1ccccc1 20024817 OJIYIJVIKSLJDP-QFIPXVFZSA-N 450.560 3.981 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 20025156 PYGIACZVLNFABS-SFHVURJKSA-N 468.575 3.716 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 20028765 AUIDSNCYVYSACM-RMKNXTFCSA-N 464.541 3.753 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccccc2OC)cc1 21176467 NNWFQKVXPQGETO-XMMPIXPASA-N 475.545 3.578 0 40 JHAB O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2ccc3c(c2)OCCCO3)cs1 23982954 GDSFXQVKTRDQRQ-UHFFFAOYSA-N 490.585 3.562 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(C/C=C/c2ccccc2)CC1 25777443 PTXKZBSCHHVBSC-RMKNXTFCSA-N 474.026 3.596 0 40 JHAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCC(NS(=O)(=O)c2cccs2)CC1 30998363 WVGSSPGLWUGBQQ-UHFFFAOYSA-N 451.570 3.594 0 40 JHAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2Br)CC1 32127066 WEVGPDMEZYRMFP-UHFFFAOYSA-N 489.439 3.881 0 40 JHAB Cc1cccc(C)c1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21 32615611 IDOPPLWCYXGPFQ-UHFFFAOYSA-N 481.603 3.674 0 40 JHAB COc1ccccc1N1C(SCc2ccc(Br)cc2F)=N[C@H]2CS(=O)(=O)C[C@H]21 32640893 CEDDNCMVIAXYJI-DOTOQJQBSA-N 485.400 3.872 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 32869241 FFKNPSVQCRVEKX-CALCHBBNSA-N 485.606 3.506 0 40 JHAB COc1ccc(-c2noc(CSc3nc4[nH]ncc4c(=O)n3-c3ccc(F)c(F)c3)n2)cc1OC 33292226 BASQJPRFLBSYIX-UHFFFAOYSA-N 498.471 3.747 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 33828572 NGLRPILXVSFVFM-UHFFFAOYSA-N 460.483 3.661 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@H](C)C3)cc2c1 33937202 KQUWBCPTKLENEX-UQBPGWFLSA-N 472.593 3.977 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nc3c(Oc4ccc(C)cc4)nc4ccccc4n3c2=O)cc1 35424751 QWXHAMCHXAGKPZ-UHFFFAOYSA-N 483.484 3.570 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)N1CC(=O)Nc3ccccc31)CC2 36447686 WCTUTILUTKUSMZ-HHHXNRCGSA-N 457.530 3.637 0 40 JHAB COc1ccccc1-c1c2c(=O)n(-c3nc(C4CCCCC4)n[nH]3)ccc2nc2nc(C)nn12 40398468 OYCSHBIJTRKICP-UHFFFAOYSA-N 456.510 3.578 0 40 JHAB O=C(NCc1cccc(CNC(=O)C(=O)Nc2ccccc2Cl)c1)C(=O)Nc1ccccc1Cl 59483872 QQJDCHFLLIXLBZ-UHFFFAOYSA-N 499.354 3.503 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)N(Cc3ccccc3)C[C@@H](C)C(=O)OC)cc2)c1C 60334768 ABOREWNEKPRSOH-GOSISDBHSA-N 463.534 3.809 0 40 JHAB Nc1c(-c2nnc(SCC(=O)NC3CCCC3)n2Cc2ccco2)sc2ncccc12 64370106 CHBMWTLWSBYUMK-UHFFFAOYSA-N 454.581 3.929 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccc(F)c(Cl)c5)nc34)n2)c1 67218885 CQYDHTZEFGFVRZ-UHFFFAOYSA-N 492.898 3.630 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689695 GCHWBVRZSOJGNQ-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB O=C(CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1cccc(F)c1 96311033 CAIBOHVYFVZOPK-MHZLTWQESA-N 494.998 3.941 0 40 JHAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136540364 YJBNCAUHIBSSBV-GVAUOCQISA-N 488.632 3.595 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)cc(Cl)c1 139118098 NTGCWJVMJLMVSN-LSDHHAIUSA-N 464.353 3.910 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222473262 WZRULUJAPQPJPZ-DEOSSOPVSA-N 487.666 3.710 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 222671849 CIXRSLLGNOPHSX-CQSZACIVSA-N 476.360 3.533 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 223577018 BDSGDZAVHZVVIZ-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 224048361 ZKHUUTYMYMLVEL-INIZCTEOSA-N 483.030 3.996 0 40 JHAB CC1CCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 224318836 BCTOFOQLHFWRQU-UHFFFAOYSA-N 485.650 3.512 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224622543 VRAQLBKICYXWPF-AREMUKBSSA-N 483.678 3.573 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225081729 MPARDRIDEYTXDX-WOJBJXKFSA-N 463.578 3.703 0 40 JHAB CC(C)Oc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 225488838 XNFYQOVHMWLOOW-UHFFFAOYSA-N 462.587 3.763 0 40 JHAB CN(Cc1ccccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 226073086 VFZAQRRTRSJNRM-UHFFFAOYSA-N 469.376 3.648 0 40 JHAB C[C@]1(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)CC(c2ccccc2Cl)=NO1 257218682 DECHZFVXZZEPAC-VOIUYBSRSA-N 452.942 3.817 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)c2cccc(OC)c2)C1 260746229 QRWYIBYPEIQNOX-INIZCTEOSA-N 466.987 3.811 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccccc1Cl)O2 260841577 AMVAWZCSUJDEKO-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 261022569 WDYZRCGQXWLWCO-GOSISDBHSA-N 494.057 3.746 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408615885 UDBHXJRFBUAXDA-OAQYLSRUSA-N 457.530 3.612 0 40 JHAB C[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408618451 GJLLXRBYRFVUIY-OAHLLOKOSA-N 489.947 3.862 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1Cl 408644229 SCIAXXYSYVKMOR-YSWUJHBYSA-N 490.943 3.918 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408651382 AWMKYBWVOYOZLI-ZYNNUQKQSA-N 466.921 3.979 0 40 JHAB Ic1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1 409214097 RBTWEGZLPVFKQU-UHFFFAOYSA-N 492.386 3.996 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1 409355077 BIUYSLNYUXMAGC-ODLFYWEKSA-N 454.504 3.530 0 40 JHAB Cc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 585265689 PDEWFMGUPYJWIR-UHFFFAOYSA-N 466.607 3.880 0 40 JHAB COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc(C)cc(C)c2[nH]c1=O 885328 JSPYYZNVNJCBEO-UHFFFAOYSA-N 466.607 3.692 0 40 JHAB COc1cc2cc(CN(Cc3cccs3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 895976 SEJFEUNVFZQCES-KRWDZBQOSA-N 473.620 3.663 0 40 JHAB CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 1245717 ZLBNSGFAEYMTAW-HXUWFJFHSA-N 457.552 3.543 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1F 1339454 BTWKPGFLWILCSY-AREMUKBSSA-N 498.518 3.958 0 40 JHAB COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2ccccc2F)cc1OC 1359869 WVXMAXPTIYRFAB-UHFFFAOYSA-N 461.493 3.965 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c(C)c1 1512809 QCXUHOQSDPPDNR-UHFFFAOYSA-N 457.577 3.700 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C)C(=O)O 2125851 MYPBMKRYFCAMOK-FATZIPQQSA-N 453.491 3.771 0 40 JHAB biogenic COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(C(=O)O)cc2)c1 2233319 VLTKHMWKWLURDD-UHFFFAOYSA-N 480.502 3.974 0 40 JHAB CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2265422 NOLBHAQOAWLKLM-NRFANRHFSA-N 469.559 3.951 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C 3370298 GQTUDOXYQPTDAD-KXBFYZLASA-N 460.983 3.713 0 40 JHAB NC(=O)NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F 3497083 VTLQSYWIHWJIFB-UHFFFAOYSA-N 455.849 3.894 0 40 JHAB C(=C/c1ccccc1)\CN1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)CC1 3568720 JGNFUYSERQFTDK-VMPITWQZSA-N 475.662 3.848 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCCc3ccccc32)c1 3620531 KSJYISYUXOHFQQ-UHFFFAOYSA-N 464.971 3.507 0 40 JHAB O=C(CS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cn1-c1ccccc1)Nc1ccc(F)cc1 4765803 SYWDRFUAVIPDIY-UHFFFAOYSA-N 479.489 3.820 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1 6101365 XYLVKVGBKUSHLZ-DEOSSOPVSA-N 492.601 3.730 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCCCC3)cc2c1 6198344 GIUTYWHOOVOXQO-XMMPIXPASA-N 458.566 3.709 0 40 JHAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8621566 DLSBMZBJDMDMJK-INIZCTEOSA-N 459.468 3.671 0 40 JHAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8706768 MIGCMNSXSMXSGM-UHFFFAOYSA-N 463.456 3.686 0 40 JHAB Cc1nn(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c1S(=O)(=O)N(C)c1ccccc1 8755213 KUFXYNIBWPLBJI-UHFFFAOYSA-N 474.391 3.869 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)NC12CC3CC(CC(C3)C1)C2 8762014 PJEGPXSTEMQMQN-ABVOBTCJSA-N 488.650 3.882 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8774482 XZMVERHSRIOGHJ-UHFFFAOYSA-N 481.618 3.732 0 40 JHAB CCCCCCn1c(SCC(=O)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 8934512 GRLBABROTZSPLT-UHFFFAOYSA-N 479.400 3.741 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)CC2=O)c1 9197095 GWIVUGCZENPCBY-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB CCN(C(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 9336914 RPLWMLZRCKTYNM-HKUYNNGSSA-N 469.559 3.571 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)c1cccc(N2CCCC2=O)c1 9365145 GLPUFQHGAUBXOW-UHFFFAOYSA-N 481.552 3.772 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1C 9390740 HTCLIAQITCJDBF-UHFFFAOYSA-N 474.970 3.823 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)nnc2N2CCOCC2)cc1 9468927 OJDSUBVCNJINBY-TZIWHRDSSA-N 455.628 3.686 0 40 JHAB COc1ccccc1-c1noc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)n1 9512167 JGDJJRHDWNRHEG-UHFFFAOYSA-N 464.551 3.514 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 9569464 QOVJGNWTJQKAMJ-UHFFFAOYSA-N 470.522 3.993 0 40 JHAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9647663 MTAWXPCGCQTSOJ-GFCCVEGCSA-N 453.593 3.913 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1c(Cl)cccc1Cl 9665367 JKFOCNFVMMIKGF-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)cc1S(=O)(=O)N1CCCCC1 9703789 LIHBVKJCCVUEIU-NRFANRHFSA-N 493.651 3.715 0 40 JHAB O=C(CSc1ncccc1C(=O)NCCc1ccc(F)cc1)Nc1ccc2c(c1)OCO2 9798458 ZVXVGXTWDITAAN-UHFFFAOYSA-N 453.495 3.653 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)cc1 9820239 PSSKNNOBLBPDBX-UHFFFAOYSA-N 464.956 3.737 0 40 JHAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)NCc3ccc4c(c3)OCO4)c3ccccc23)cc1 9829880 GYZBVXQPKKJBOX-UHFFFAOYSA-N 476.554 3.969 0 40 JHAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(F)cc1 9856833 OKJRCSBANWZPQL-UHFFFAOYSA-N 454.454 3.751 0 40 JHAB Cc1cc(SCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)cc1Br 9883766 SDCDKTCDBTYLIS-UHFFFAOYSA-N 463.353 3.687 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9919660 QCMMVOYBAIPOOU-UHFFFAOYSA-N 493.585 3.742 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCCC2 10186830 OPLHVYAKEDNVDP-UHFFFAOYSA-N 482.649 3.905 0 40 JHAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 10207884 GFZJGJYAMMLWET-QHCPKHFHSA-N 468.573 3.736 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccc(C)cc1Br 11622952 SFQMQZWSGQPNLA-UHFFFAOYSA-N 496.427 3.991 0 40 JHAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 11918091 CWJHDECCXIZBTK-GOSISDBHSA-N 492.981 3.553 0 40 JHAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 11997717 MJGJVOBZYGCCMX-UHFFFAOYSA-N 482.889 3.535 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(-c2nc(-c3ccc(F)cc3)cs2)n1 12442046 IPQXSCLYLZEEGY-UHFFFAOYSA-N 485.566 3.946 0 40 JHAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497457 BHJWDUQWWDQANZ-UECWXEIQSA-N 472.994 3.763 0 40 JHAB Cc1c(NC(=O)c2ccccc2OCc2cn3ccccc3n2)c(=O)n(-c2ccccc2)n1C 12535002 UUDQSRXKVXARTN-UHFFFAOYSA-N 453.502 3.963 0 40 JHAB CN(C)[C@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1 12604700 WMMDNOASTFTGNV-LJQANCHMSA-N 492.395 3.876 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1 12648495 RKLNUIQLARFTFB-SDNWHVSQSA-N 482.505 3.514 0 40 JHAB C[C@@H](Sc1nnc(CCC(N)=O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12854495 ARIYPFWLOIPXSB-DYESRHJHSA-N 495.605 3.787 0 40 JHAB Cc1ccc([C@](O)(CCNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)C(F)(F)F)o1 12973547 RDPTYFSLHATRGO-OAQYLSRUSA-N 451.420 3.972 0 40 JHAB Cc1cccc(CSCC(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 13148487 ROGNTMTYSORQHU-GOSISDBHSA-N 453.564 3.596 0 40 JHAB Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@H](C)N2C(=O)c1cc2nccc(-c3c(C)nn(C)c3C)n2n1 13644632 CXZGHYMSMJNJCL-SJCJKPOMSA-N 472.475 3.794 0 40 JHAB Cc1nc2oc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)cnc3c2c2c1COC(C)(C)C2 13733318 JFPMJRSIKZMKNQ-UHFFFAOYSA-N 452.898 3.990 0 40 JHAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC[C@H](c2nc3ccccc3s2)C1 14083819 BSNNBEXYLJMWJY-DLBZAZTESA-N 463.559 3.827 0 40 JHAB O=C(Nc1cc(F)ccc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106065 UGSPIBOBOKHSJZ-LBPRGKRZSA-N 459.312 3.767 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cncn2)nc1 14250979 KRJWWHMETDWHRU-HNNXBMFYSA-N 491.529 3.752 0 40 JHAB COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)N2CCCCC2)cc1 15478329 WULLAGNMSHSGFO-QFIPXVFZSA-N 491.679 3.501 0 40 JHAB CCOC(=O)[C@@H]1CCCN(Cn2nc(-c3ccncc3)n(-c3ccc(OC)cc3)c2=S)C1 16835196 MCKHRWYIKFNJJN-GOSISDBHSA-N 453.568 3.706 0 40 JHAB O=C(NCc1ccccc1Cl)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16844722 XDLSHRXQCIAZSD-UHFFFAOYSA-N 494.013 3.982 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 19568053 XAMKJDCIXFFBCC-VWLOTQADSA-N 485.636 3.794 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C[C@@H]1C(=O)Nc1ccc(NC(C)=O)cc1 19819102 YBLGBBSSLMPFRJ-IBGZPJMESA-N 455.898 3.737 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c(OC)c1 19859684 SMNUMIYVSXJBNE-HNNXBMFYSA-N 452.960 3.538 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2C)cc1OC 20005280 XQXOXWTYYHYXNM-QFIPXVFZSA-N 468.575 3.849 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C1CCCC1)OCCO3 20109366 PRFDYCSFHJVDQQ-UHFFFAOYSA-N 486.576 3.646 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1Cl 20110561 YIBCBSCCURNNCG-UHFFFAOYSA-N 489.775 3.684 0 40 JHAB Cc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)cc1 20356835 OIAQMCQWHOSFQD-UHFFFAOYSA-N 468.435 3.572 0 40 JHAB COc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccc(C)cc1 20459238 FLUGTUYZRFZGIM-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 20460613 WQULNFRGWRAXJY-UHFFFAOYSA-N 452.561 3.973 0 40 JHAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC 20633352 XGEDTAACLKSXGD-JOCHJYFZSA-N 453.495 3.541 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)OCc2cc(=O)oc3cc(O)ccc23)[C@H]1c1ccc(OC)cc1 21501995 CREGNHKHFVWZDL-SQJMNOBHSA-N 465.502 3.940 0 40 JHAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)COc3ccc(F)cc3Cl)n2)cc1 22064711 YWFDXVLTNVGVTO-UHFFFAOYSA-N 455.920 3.992 0 40 JHAB COc1cc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc(OC)c1OC 22078925 UJKAMQWRYWQKOE-QFIPXVFZSA-N 478.545 3.866 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc(F)ccc2F)CC1 22580688 XOMBPYJKKHZXRL-UHFFFAOYSA-N 492.592 3.534 0 40 JHAB COc1cccc(OCc2nnc(SCCOc3cccc(Br)c3)n2N)c1 22988397 OLFIGSBXKYAOJD-UHFFFAOYSA-N 451.346 3.513 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCCC(c2ccccc2)c2ccccc2)c1 23235834 HZBQLDRZLJCDFA-UHFFFAOYSA-N 464.587 3.896 0 40 JHAB CCCN(CC1=C(C(=O)OCC)[C@H](c2cccs2)NC(=O)N1)Cc1nnc(-c2cccs2)o1 23990172 RLDNBTPGAXPFHM-IBGZPJMESA-N 487.607 3.943 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)NCc4cccnc4-n4cccn4)c(=O)c23)cc1 24642439 JULZWVDFJGJNNJ-UHFFFAOYSA-N 470.558 3.721 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1 24977793 FXIQJIHMBFKLJN-UHFFFAOYSA-N 487.391 3.502 0 40 JHAB Cc1cc(N)nc(SCc2nc(O)c3cc(Br)cc(Br)c3n2)n1 25065516 UUIVEFGDNRHFHQ-UHFFFAOYSA-N 457.151 3.833 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2C(C)(C)C)cc1 27808519 BMROJNBEIWXJAV-FQEVSTJZSA-N 450.568 3.907 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)cc1 29990547 ZZBXJLRECRLCAG-KRWDZBQOSA-N 466.548 3.795 0 40 JHAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)c1 30757502 YLFVJQSRSBDYOR-MRXNPFEDSA-N 486.546 3.919 0 40 JHAB C[C@@H](C(=O)Nc1ccc(OC(F)F)c(Cl)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 32860146 PLRFMTKKVFXDDU-KBPBESRZSA-N 494.926 3.964 0 40 JHAB CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)cc2)CC1 32915634 OBEDGDTVSKWNJG-UHFFFAOYSA-N 484.666 3.559 0 40 JHAB COc1cc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc(OC)c1 33293195 HRENKZZOQAAUPI-UHFFFAOYSA-N 466.881 3.875 0 40 JHAB CCN(CC)C(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)CC1 35351453 OMNBJUSZFXBSRG-UHFFFAOYSA-N 488.057 3.734 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@@H](c2ccco2)N(C)C)c1 35416495 ZOXYXDPPZKSVCW-KXBFYZLASA-N 498.443 3.638 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)CCc2nc(-c3cccs3)no2)cc1 39996326 ABDSWAFCFMSUPH-UHFFFAOYSA-N 451.508 3.715 0 40 JHAB CCCn1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)ccc1=O 40146313 VXSONRXFOVNHQO-UHFFFAOYSA-N 451.976 3.729 0 40 JHAB CC(C)(C)OC(=O)N1CCC(OC(=O)c2ccc(NC(=O)CCN3CCSC3=O)cc2)CC1 58210697 VJSMIQGUDBIUBG-UHFFFAOYSA-N 477.583 3.740 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)CN(Cc2cccc(O)c2)C2CCC(O)CC2)c1 58218731 DBHPTOCFVPREGU-UHFFFAOYSA-N 453.583 3.618 0 40 JHAB COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 59459796 RRDIDPGLBPUUIM-UHFFFAOYSA-N 496.629 3.605 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccco3)c(=O)c21 64817491 PURARTMDWQBNIY-UHFFFAOYSA-N 459.478 3.572 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)cc1Cl 67205741 ZQQHWCVOLSZHLH-UHFFFAOYSA-N 478.730 3.982 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(F)ccc5F)c(=O)n4ccn3n2)cc1 67290742 CDTLHMRSYXCOPK-UHFFFAOYSA-N 492.486 3.907 0 40 JHAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc(Br)cc1F 71772315 RMZJVYJFHQIFCK-UHFFFAOYSA-N 472.274 3.603 0 40 JHAB O=C(Nc1nc(CC(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cs1)c1ccccc1 84519310 KDOXHMJXCWOSKQ-GOSISDBHSA-N 454.596 3.625 0 40 JHAB CCN(CC)C1=N[C@](C(=O)OC)(C(F)(F)F)N=C2Sc3cc(OC(F)(F)F)ccc3N21 96223731 ZAGBVPHVMIFSNH-HNNXBMFYSA-N 470.395 3.996 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN21 103893336 VJHOKVMYCNDOMR-AKHDSKFASA-N 489.746 4.000 0 40 JHAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(OC)c2)cc1 138931684 QBAOGKKMJVNNNV-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2F)CC1 222581299 QHGWXPJNBJIOQG-UHFFFAOYSA-N 468.978 3.937 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 222853078 XAAVEHBTESRLKM-UHFFFAOYSA-N 489.362 3.915 0 40 JHAB Cc1ccccc1N(CCCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O 222857662 RAVRPIIAAHLRNF-UHFFFAOYSA-N 462.959 3.561 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)COc2ccccc2OC)cc1 223241719 RHHKSTUXGISTST-VKZJTJHYSA-N 450.491 3.651 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 223300174 VTYOFSJMRCWDOT-OAQYLSRUSA-N 462.568 3.835 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223679799 PEJIMDNUUSUWFM-UHFFFAOYSA-N 453.004 3.907 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C 223697661 WXFWFCOURRVAGJ-UHFFFAOYSA-N 460.596 3.586 0 40 JHAB S=C(NCc1ccccc1)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225927096 LOXHESXTHHWDJY-UHFFFAOYSA-N 473.650 3.890 0 40 JHAB CC(C)[C@H](C)[C@H](O)[C@@H]1C[C@]23CC(=O)[C@]4(O)C(=C2CC[C@@H]3[C@@H]1C)C=C[C@]1(O)C[C@@H](O)CC[C@@]41C 253532533 MUYUFHKTKLPWIW-ZRAPYPMOSA-N 458.639 3.544 0 40 JHAB biogenic,in-vitro CN1C(=O)C2(CCN(C(=O)c3ccccc3Cn3ccnc3)CC2)C[C@@H]1Cc1cccc(F)c1 257216529 CUXBDOCMUNQGTE-QHCPKHFHSA-N 460.553 3.766 0 40 JHAB O=C(CN1CCOC[C@@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2)Nc1ccc(OC(F)F)cc1 257304556 SMEHVLXDXIKOPT-JOCHJYFZSA-N 481.883 3.608 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 408528664 GVEOHWQSHGZVIC-UHFFFAOYSA-N 454.548 3.890 0 40 JHAB CCCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408602458 OEFITMZNRCNPBW-FOOJEKODSA-N 476.598 3.896 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCOCC1 408623710 PMVLJZXWSBRQJE-UHFFFAOYSA-N 462.877 3.940 0 40 JHAB CCn1c(S/C(=C\c2ccc(C(=O)O)cc2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408631030 BQRVGBNIJKXWCE-NVMNQCDNSA-N 455.492 3.898 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(Cl)c1 408653197 DIGJEMGHLQSEQQ-BMHXQBNDSA-N 452.894 3.671 0 40 JHAB COCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 408998779 OJAXBQBUGQWCIN-VWLOTQADSA-N 455.558 3.790 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409059407 XBPTWKOHDLMVQF-QGZVFWFLSA-N 458.613 3.921 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccccc3F)CCO2)C1=O 643556091 GSIQHPMABKFQMW-SANMLTNESA-N 454.542 3.691 0 40 JHAB COCCn1cnc2cc(C(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)ccc21 643557266 LLJOMZJAEVKQPE-UHFFFAOYSA-N 491.636 3.698 0 40 JHAB O=C1CC[C@@H](C(=O)NCc2ccc(Cl)cc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643570840 MUGYBIAIXCVAGM-FQEVSTJZSA-N 492.403 3.867 0 40 JHAB Cc1ccc(F)c(NC(=O)CN2CCC3(CC=CCc4ccccc4OCC(=O)NC3)CC2)c1 2037844082 NVFPPZOIDZKBII-UHFFFAOYSA-N 465.569 3.852 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2cc1C 894098 BXLQROBVRNPUTG-IOZGHAEBSA-N 470.577 3.851 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 914758 WJKZBBUXIKLAMW-OAQYLSRUSA-N 468.575 3.717 0 40 JHAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)c1 915027 KHWRAMDHVHCTQO-JOCHJYFZSA-N 498.601 3.692 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1 927840 OWWCEZIHTQGTGL-UHFFFAOYSA-N 472.574 3.835 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2C)ccc1Br 1096373 FBOCTHDNBHQDID-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C 2104881 MFEBZGVGGHPYMT-FICZKHPKSA-N 460.014 3.908 0 40 JHAB biogenic COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)N[C@H](CC(C)C)C(=O)O 2283111 PHJJXXSKPAHAGV-CWDSQJGSSA-N 489.366 3.844 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(Cl)cc4)CC3)C2=O)c(Br)c1 2320676 CHYPJWOVISFKPR-IBGZPJMESA-N 462.775 3.865 0 40 JHAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)c1 2368916 FFABBDPXIMHBAU-UHFFFAOYSA-N 462.373 3.939 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1OC 3240480 QLTATOVHNYSJAV-UHFFFAOYSA-N 484.486 3.542 0 40 JHAB O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3256352 ZLQCOFWKOHTQFC-UHFFFAOYSA-N 495.582 3.942 0 40 JHAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)c(Cl)cc1Cl 3322672 MSCZIAFUNOQFOA-UHFFFAOYSA-N 487.405 3.743 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1)N1CCOCC1 3419279 MARAZHNTUAFSHH-UHFFFAOYSA-N 458.543 3.894 0 40 JHAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3452242 PHFRBJGFWFSZOU-UHFFFAOYSA-N 490.484 3.579 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccccc2OCC)nc2cc(S(N)(=O)=O)ccc21 6023402 ICDKVOIPYUJIFK-UHFFFAOYSA-N 462.597 3.613 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)n1 6146132 DRUXEGAMEBKNNQ-UHFFFAOYSA-N 481.502 3.580 0 40 JHAB CCOCCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6195348 GCLFDIIMGGVUBB-UHFFFAOYSA-N 469.607 3.849 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(F)c1 6501417 ZNYLBVFXHQKDQZ-HXUWFJFHSA-N 468.533 3.641 0 40 JHAB O=C(Nc1cccc(F)c1)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)COc3ccccc3)C1)C2 8300340 VUVZZYKMSTUHJR-ZWKOTPCHSA-N 476.508 3.656 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1C 8603583 NVMYFWNEBWRKLB-UHFFFAOYSA-N 490.537 3.819 0 40 JHAB aggregator COc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2ccc(SC)cc2)c(OC)cc1Cl 8743336 CMPINHKHDHMGOR-LJQANCHMSA-N 472.958 3.993 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N[C@@H](C)c1ccccc1 8966082 IXLNVUKGFGFODV-SFHVURJKSA-N 486.524 3.916 0 40 JHAB Cc1c(NC(=O)COC(=O)c2cc(Br)ccc2Cl)c(=O)n(-c2ccccc2)n1C 9125236 UXOUIWBZVDTNJB-UHFFFAOYSA-N 478.730 3.696 0 40 JHAB O=C(CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F 9323607 GUFZRZRCDBQRIO-FYJGNVAPSA-N 489.459 3.634 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)cc1 9405280 VIIXRWQHJCTKLF-UHFFFAOYSA-N 486.557 3.650 0 40 JHAB CC1(C)OC(=O)C2(C(=O)O1)[C@@H]1c3ccccc3C=NN1[C@@H](C(=O)C(C)(C)C)[C@@H]2c1ccccc1 9424636 NPDTVDAOPGSISW-HBMCJLEFSA-N 460.530 3.981 0 40 JHAB CC(C)c1ccc(N(CC(=O)N2CCN(c3ccccn3)CC2)S(=O)(=O)c2ccccc2)cc1 9467105 KWFRFELJTFOLJI-UHFFFAOYSA-N 478.618 3.749 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9496296 LJKXEVIPNJHMIC-AREMUKBSSA-N 489.597 3.637 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c(OC)c1 9533751 BXRCRUAYDFIUDJ-NRFANRHFSA-N 488.606 3.911 0 40 JHAB COc1ccc(-c2cc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)ccc2OC)cc1 9535740 LBDKDITUZQVIEQ-UHFFFAOYSA-N 451.523 3.954 0 40 JHAB COCCn1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2nn(-c3ccccc3)c(=O)c-2c1 9661603 CVIMHTRIGVHZHX-UHFFFAOYSA-N 472.423 3.936 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1CCc1ccccc1 9671393 PJNBAGZVLZUIEA-HHHXNRCGSA-N 457.530 3.760 0 40 JHAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(CCC(=O)Nc3ccc(C)cc3)n2C)cc1 10158327 ZJHDGUVDBVWFMJ-INIZCTEOSA-N 453.568 3.823 0 40 JHAB CCCn1c(C)cc(C(=O)CSc2nnc3n(CCCOC)c(=O)c4ccccc4n23)c1C 10266326 KFYWRIFFDCRLMA-UHFFFAOYSA-N 467.595 3.884 0 40 JHAB O=C(Nc1ccc(F)cc1F)c1cc2ccccc2o/c1=N/NS(=O)(=O)c1ccccc1 10433659 QGBMLDWIBUQRDI-XTCLZLMSSA-N 455.442 3.758 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC[C@H](c2nnc3ccccn23)C1 10893421 WSOKUELECXJQDX-IBGZPJMESA-N 453.550 3.881 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)c(F)c1 11008493 TVSSBWQBTGGJNP-UHFFFAOYSA-N 473.957 3.975 0 40 JHAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451106 MFCJVSNYSALIRR-INIZCTEOSA-N 450.626 3.782 0 40 JHAB COc1ccc(-c2nc(P(=O)(OC)OC)c(NCc3ccc4c(c3)OCO4)o2)cc1OC 12062712 KGIXDRJJMREMHX-UHFFFAOYSA-N 462.395 3.811 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C)c2C)cc1 12473457 JXQFODDJARPBAH-PGUFJCEWSA-N 497.661 3.781 0 40 JHAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n(C2CCCCC2)c1C 12525630 IHNQMWRQDIVARF-UHFFFAOYSA-N 490.695 3.771 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)c1 12578595 FWQBYPPSMFNFLK-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCN(Cc4ccc(OC)c(F)c4)CC3)cs2)cc1 12620324 GSQDXXWPRXIZPJ-UHFFFAOYSA-N 455.555 3.853 0 40 JHAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)N1CCCC[C@@H]1C 12629420 SIDXGGDUWATCNY-FDDCHVKYSA-N 482.606 3.511 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(c2ccc4c(c2)CCC4)C(=O)[C@H]13 12642455 PWAVRZVBAYVJOI-DNJOVNRNSA-N 499.611 3.692 0 40 JHAB C[C@@H](Nc1ccccc1C(=O)NCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12790156 WPNQVFSXWIHDMN-HXUWFJFHSA-N 458.562 3.892 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12820147 XLNIQPYNKCBOPN-SFHVURJKSA-N 490.006 3.553 0 40 JHAB CC1CCN([C@@H](CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2cccs2)CC1 12850859 AUTVMHXTSJDZCL-NRFANRHFSA-N 461.653 3.663 0 40 JHAB CCCN(Cc1ccc(C)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12903885 QHRAYVQKZMKEMS-UHFFFAOYSA-N 486.634 3.996 0 40 JHAB CC(C)OCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 12908043 IEHZGEFCAGDMIW-UHFFFAOYSA-N 456.608 3.637 0 40 JHAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 12981096 SXRSDUIVIVLZAQ-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 13141438 PUELDZZDYWYSDM-CALCHBBNSA-N 474.579 3.582 0 40 JHAB CCn1nnc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)ccc21 13150510 QXZSRZXONHUSSW-UHFFFAOYSA-N 481.622 3.646 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1Cl 13340661 AILZBSRSJSUVJD-UHFFFAOYSA-N 496.950 3.648 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2C)no1 13505840 YMCYKHATAPJVME-QFQXNSOFSA-N 498.624 3.921 0 40 JHAB COc1ccc(CN(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13682114 OSIISRKFLYBSEU-HSZRJFAPSA-N 486.977 3.964 0 40 JHAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3nnc(COc4ccc(Cl)cc4)s3)CC2=O)c1 13941722 CGIWEXXKJIOEQR-CYBMUJFWSA-N 488.953 3.779 0 40 JHAB CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)c3ccc(Cl)cc3)nc(CC(C)C)nc21 14077623 ZFNQZVBBVIGUGE-UHFFFAOYSA-N 460.987 3.727 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1 14138799 PDDSRFJQIUILBF-UHFFFAOYSA-N 453.568 3.936 0 40 JHAB Cc1ccc(Cn2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(-c3ccc(C)cc3)n2)cc1 14158644 BVWRLNRPHXJOSG-UHFFFAOYSA-N 488.613 3.835 0 40 JHAB COc1ccc(C[C@@H](NC(=O)c2ccc(CCNS(C)(=O)=O)cc2)c2ccc(OC)cc2)cc1 14198821 GQVGUGSIURLPTL-RUZDIDTESA-N 482.602 3.509 0 40 JHAB O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)C1 14200716 MBYCVSKUVBLZPN-IBGZPJMESA-N 463.607 3.885 0 40 JHAB O=C([C@H]1Cc2ccccc2S1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 14345394 XWXSMDCDJDKOER-GOSISDBHSA-N 490.956 3.909 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COn2nnc3ccc(Cl)cc32)cc1OC 14352225 VWFASRVYIKXRPH-GOSISDBHSA-N 497.964 3.970 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1 14396815 RATQTOKMBNGNLP-UHFFFAOYSA-N 473.526 3.534 0 40 JHAB CCCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14509958 IFWXBSGWHFVORN-UHFFFAOYSA-N 474.561 3.906 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 15480648 CABAOSDJJAIOAX-UHFFFAOYSA-N 464.499 3.889 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccccc4n3)[C@@H](c3ccc(C)cc3)C2)cc1 16048071 JKGQAUGONBEGAP-JOCHJYFZSA-N 485.569 3.877 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)c(O)n2)sc2c1CCC2 16777227 YJUOUZCHEUDMBV-UHFFFAOYSA-N 470.576 3.626 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 18244674 KMIKMJPDBDCKFY-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 18461497 XASVDYBGCZUDLP-LYZBNZIASA-N 489.012 3.697 0 40 JHAB CCOC(=O)Cc1csc(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)n1 18526572 UMOIAUHITCETCT-FQEVSTJZSA-N 450.582 3.626 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2c(Cl)cccc2Cl)Oc2ccccc21 20046122 NSGGKECYPGOWAU-SFHVURJKSA-N 475.419 3.570 0 40 JHAB COC(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)o1 20296033 SWZLWQGKBLOYHD-UHFFFAOYSA-N 452.492 3.624 0 40 JHAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(F)cc1 22536682 ITROIKZWXGYBBI-GOSISDBHSA-N 456.539 3.603 0 40 JHAB O=S(=O)(c1ccc(NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)nc1)N1CCOCC1 23983290 IIFRLQKPAHRLNK-QFIPXVFZSA-N 462.575 3.828 0 40 JHAB O=C(CN1CCN(c2ccccn2)CC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 25048016 YNXDXPBJZGOFAS-OAQYLSRUSA-N 455.518 3.921 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1)OCc1ccccc1 25052502 JNJDQGFTIYNYPM-IZZNHLLZSA-N 457.574 3.915 0 40 JHAB CCOc1nc2sc3c(c2c(=O)n1CCN1CCN(C(=O)Nc2ccccc2)CC1)CCCC3 28558315 QWEAVGUZEBCPEP-UHFFFAOYSA-N 481.622 3.585 0 40 JHAB COc1ccc(N[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCCC1 28838149 FZXIRWOQVVJZAD-SELVFMLMSA-N 475.655 3.755 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)ccc21 30965441 PANKTULTHHTKEP-QFIPXVFZSA-N 460.559 3.599 0 40 JHAB O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc(F)c1 32125229 ZJPXCVVLVXECDK-UHFFFAOYSA-N 462.550 3.915 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)CC1 32676174 UZWABGZTPSNZMA-UHFFFAOYSA-N 470.013 3.724 0 40 JHAB Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCC(C(=O)N2CCOCC2)CC1 32933207 IPLIIDXIOVGUOA-UHFFFAOYSA-N 493.988 3.812 0 40 JHAB COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc(F)c(F)c2)cc1 35372722 AGIBWMPHOMHZFB-UHFFFAOYSA-N 458.534 3.968 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2nc3ccccc3c(=O)[nH]2)sc2c1CC[C@@H](C)C2 36321455 FLHCSIDSRSHTJJ-HUUCEWRRSA-N 482.606 3.745 0 40 JHAB COc1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(C)c(C)c4)c(N4CCOCC4)nc3c2)cc1 38652254 MYJXYOWETRREDF-UHFFFAOYSA-N 498.583 3.778 0 40 JHAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)C2CCN(C(=O)C3CC3)CC2)cs1 40159071 HVUGNFSBKRKBFS-UHFFFAOYSA-N 457.552 3.528 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 40399272 YVFFDXLPYRZTBA-AWEZNQCLSA-N 453.886 3.630 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC 44947043 RKIKLWMLVCRSHG-OAHLLOKOSA-N 499.004 3.916 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCc1ccc(C2OCCO2)cc1 48310265 PMJZLODXCDBVCC-UHFFFAOYSA-N 470.522 3.910 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641193 VZVDCEPJWLFZAF-DEOSSOPVSA-N 476.581 3.632 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3nnc(-c4ccccc4Cl)o3)CC2)cnn1-c1ccccc1 62734747 BVCJCMNJQDMEDU-UHFFFAOYSA-N 483.359 3.912 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(Cl)ccc2O)c1 89969045 HJODZBZVYIOLSO-UHFFFAOYSA-N 475.350 3.525 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)c1 95483146 KPZPUOLIDXERTO-IEGYKGNPSA-N 476.529 3.579 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 100801940 SULUZUSFPXYHJE-HXUWFJFHSA-N 476.360 3.624 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 138746371 VWLXJAPIUSQAGE-UHFFFAOYSA-N 491.338 3.835 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1 138897328 OTZVCPXBFSFIIP-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222401688 LOMUCDMSSOZHGD-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 222813174 SYROKOQHWSBVKS-CYBMUJFWSA-N 469.763 3.653 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)CC(C)(C)O2 223079942 VDUVGFGDUQPRKZ-IBGZPJMESA-N 466.987 3.529 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223669896 APWBWUNIBQJJRQ-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB COc1cccc(OCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 223866755 QWZZHMPTHSWLQB-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccc(Cl)cc1)CN2S(=O)(=O)c1ccccc1 224495124 XTNMYMOQZCNMSI-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3=CCCCC3)Oc3ccc(Cl)cc32)cc1 224523237 MZLHUAHANDHPBZ-QFIPXVFZSA-N 476.982 3.922 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224829775 HXRGWHDILIJUMN-SFHVURJKSA-N 494.057 3.612 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2cccc(C)c2)cc1OC 225125912 RBKBQWNJASARSD-PGMHBOJBSA-N 450.491 3.571 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CCCCC4)cc3)s2)cc1 225867306 GEHIZSHKRQZCNB-UHFFFAOYSA-N 472.592 3.782 0 40 JHAB COc1ccc(C(=O)N2CCN(C(C)=O)C[C@@H]2c2ccccc2OC)cc1NCc1ccncc1 257322107 WEPVRQOUSDCFRP-XMMPIXPASA-N 474.561 3.757 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1NC(=O)c1cccc(Cl)c1 408555677 FPGHXRICXCHQED-UHFFFAOYSA-N 473.938 3.891 0 40 JHAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 408579766 OVTCFNQNQGMHHI-UHFFFAOYSA-N 483.739 3.687 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1 408637279 ZJVDPSGGZAZFHN-UHFFFAOYSA-N 484.574 3.932 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408653871 GASWOGZXSJTSQG-WJWAULOUSA-N 482.920 3.680 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 408769830 PKOOCEYIYGAERD-CNSVBDKNSA-N 468.600 3.647 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)OCC(=O)c2ccc(F)cc2)c2ccccc2)cc1 408997398 GRKDETWMHNKEHA-QFIPXVFZSA-N 455.507 3.970 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409149993 XQQLRPIFPYMUCW-RCCKNPSSSA-N 467.547 3.597 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1cc(C(F)(F)F)ccc1Cl 409217385 CDWXROQJLKSWBL-UHFFFAOYSA-N 452.772 3.584 0 40 JHAB COC(=O)c1ccc(CCNC(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1 501852896 SNHOKEKPJPHUBO-FQEVSTJZSA-N 477.483 3.697 0 40 JHAB Cc1ccc(CC(=O)N2CCC([C@H]3C(=O)Nc4ccc(C(=O)NCc5cccnc5)cc43)CC2)cc1 585113199 BUDWBHAPPWBKMC-HHHXNRCGSA-N 482.584 3.837 0 40 JHAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cc2ccc(OC)c(C)c2)Cc2ccccc21 643554136 BBBSMKHTIYPQGW-UHFFFAOYSA-N 481.637 3.668 0 40 JHAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@@H]2CCCO2)cc1 890762 YIEFLBLHVCQAJB-IBGZPJMESA-N 451.548 3.943 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 2390972 GECMXAZUTBQZGV-LJQANCHMSA-N 475.950 3.906 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(=O)c1ccc(F)c(F)c1 2634283 IAMDOTOWJULRQJ-LBPRGKRZSA-N 456.422 3.770 0 40 JHAB Cc1ccc(CN2CCc3c(OCC(=O)Nc4ccc5c(c4)OCCO5)cccc3C2=O)cc1 2716425 HKICISNUGCUQOH-UHFFFAOYSA-N 458.514 3.982 0 40 JHAB Cc1cccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 3246911 DULWJJOPMSPWBZ-SDNWHVSQSA-N 456.564 3.755 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)Cc2csc(C)n2)sc2c1CC[C@@H](C)C2 3301705 WHKVFURVDVMJAI-VXGBXAGGSA-N 450.582 3.927 0 40 JHAB CCCN(CCC)C(=O)c1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 3368187 GDXPXCOURLTHFB-UHFFFAOYSA-N 470.595 3.547 0 40 JHAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F 3385939 VWEJZBFAZXGIMZ-INIZCTEOSA-N 496.586 3.900 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1ccccc1N1CCOCC1 3432139 ZMKAISXHNBDKRH-UHFFFAOYSA-N 451.548 3.601 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 6462175 SIWLZBGQAGNCQM-FQEVSTJZSA-N 497.596 3.965 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1cccs1 6487422 QJKWCZUJLJYUNN-SRKIZSPNSA-N 463.584 3.650 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)nc1C 6599614 AOAWUXYQAPFOLN-UHFFFAOYSA-N 484.563 3.654 0 40 JHAB COc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCOC[C@@H]43)C2=O)cc1 8695456 VQQBLKHEEXIGHL-XMSQKQJNSA-N 475.423 3.585 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)n2c(-n3nc(C)cc3C)nc(CC)cc2=O)sc2c1CCC2 8768941 FCFHSFBOYLBNDT-OAHLLOKOSA-N 483.594 3.535 0 40 JHAB COc1ccc(C2(CNC(=O)Cc3c(C)c4ccc(OC)cc4oc3=O)CCOCC2)cc1 8879193 MWANINOBKZPLON-UHFFFAOYSA-N 451.519 3.526 0 40 JHAB biogenic CCOc1ccc(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)o2)cc1 8944041 LFCGNAZSHAVFOD-UHFFFAOYSA-N 460.943 3.978 0 40 JHAB CCOc1cc(/C=C2\N=C(S[C@H](C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O 9031599 AQMUIEAWZAIBLI-YUSFRKCESA-N 477.489 3.743 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21 9109044 OIRQYYWGWGDPGU-PRHHBONVSA-N 456.329 3.733 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCSCC2)c2sccc23)cc1 9116973 AKTOTMIOWLFRED-UHFFFAOYSA-N 459.622 3.848 0 40 JHAB Cc1ccc(NC(=O)COC(=O)C[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9168405 VADFCESUXOQIRF-LJQANCHMSA-N 458.580 3.845 0 40 JHAB Cc1ccc(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)cc1 9217691 WJFHSFKUZROARC-DYESRHJHSA-N 470.620 3.573 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9223483 XRSWQJAVHALROU-JOCHJYFZSA-N 458.484 3.583 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)CCCC2 9257084 ZENADEOYMGNYIX-GOSISDBHSA-N 484.618 3.615 0 40 JHAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9507813 FGGJHTMOTJXYFO-UHFFFAOYSA-N 498.432 3.796 0 40 JHAB CCn1c(SCCCC(=O)c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9512616 NRVZISFIMWJLFZ-UHFFFAOYSA-N 479.649 3.894 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1Cc1ccc(F)cc1 9579004 QHAUGJSMYGTBMQ-QGZVFWFLSA-N 477.583 3.628 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccccc2)C1 9614728 BYKKCBGPDYSFLD-NRFANRHFSA-N 468.557 3.641 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nc(C)c(C)n1CC(C)C 9791612 UKSNCQYKYOVRSG-KRWDZBQOSA-N 452.646 3.834 0 40 JHAB Cc1[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1Cc1ccccc1 9794693 RCSOEROMIJVSBJ-UHFFFAOYSA-N 470.620 3.824 0 40 JHAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9834375 GTPUEXMTACFGQB-HXUWFJFHSA-N 467.934 3.598 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)c2C)no1 9949180 AMRDYCVRJXYKGD-UHFFFAOYSA-N 492.605 3.842 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10433981 PHTDOLNYTOEPSQ-HUUCEWRRSA-N 482.002 3.670 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 11363621 DURDHQLCBMNRBM-DNVCBOLYSA-N 451.548 3.897 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](CC)C3)n1C 12214084 ZFYBHCJSZOYYLS-AWEZNQCLSA-N 450.630 3.610 0 40 JHAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487305 OVYZDENZOABLEZ-SANMLTNESA-N 499.523 3.896 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)CNC(=O)c1cccs1 12490381 PGTSRICMGATVPW-NRFANRHFSA-N 453.564 3.756 0 40 JHAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)no1 12767017 MHYNQNPDMXAAIU-UHFFFAOYSA-N 476.942 3.647 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1 13039163 QZBMBJZLNFNOTF-UHFFFAOYSA-N 491.613 3.985 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 13041057 SQKLYUIFJVNSFW-UHFFFAOYSA-N 493.651 3.533 0 40 JHAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1 13056785 YRWUAQHDVHYNEO-UHFFFAOYSA-N 463.563 3.871 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1 13063626 CBKGTINXMLYIGE-UHFFFAOYSA-N 487.555 3.791 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N(C)Cc1ccccc1 13112252 YHWNOPLLESVIIR-UHFFFAOYSA-N 493.585 3.895 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 13151179 NZOJWVJZJBDPDD-UHFFFAOYSA-N 481.618 3.657 0 40 JHAB COCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1cccc(C)c1 13164381 FLMGNUWILLEHII-KRWDZBQOSA-N 465.579 3.756 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 13646516 FKLMOWWCZCFWQP-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccccc2C)cc1 13670159 BPSOEEGXFROMFL-UHFFFAOYSA-N 457.640 3.881 0 40 JHAB CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716683 QZYUNIBWHBEEKT-LJQANCHMSA-N 452.960 3.927 0 40 JHAB O=C(Nc1nnc(C(F)(F)F)s1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 13944787 FIBHLECMECIRBG-SNVBAGLBSA-N 457.865 3.721 0 40 JHAB CCn1c(SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nnc1-c1ccccc1 14252414 PPPTVDVALLPAPA-UHFFFAOYSA-N 493.589 3.663 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4)cc3)nc2s1 15771765 MBTDRIFZLAIQLD-UHFFFAOYSA-N 462.531 3.959 0 40 JHAB O=C(c1cnc(Cl)c(Cl)c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15972820 FELKDXHASWPONX-UHFFFAOYSA-N 478.405 3.523 0 40 JHAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(C)c(F)c3)s2)cc1OC 17120997 VTPDIXNKXTWNMP-UHFFFAOYSA-N 457.527 3.881 0 40 JHAB CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)n1 18006801 QJDCKXIOBQJYAN-UHFFFAOYSA-N 491.617 3.903 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 20181967 BYTSMAWCCFFPLE-UHFFFAOYSA-N 467.513 3.515 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1C 20577376 PSSYJVCVTMHINA-VWLOTQADSA-N 464.518 3.604 0 40 JHAB CC1CCN(Cc2csc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)n2)CC1 22291521 FDGZITJKIIYZHZ-HXUWFJFHSA-N 452.580 3.948 0 40 JHAB COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)c(OC)c1 23153788 FHJBNYOAMMGTGH-UHFFFAOYSA-N 451.548 3.675 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(OC)cc2)CC1 23798763 MCPQYLXTLYSNCB-UHFFFAOYSA-N 462.550 3.958 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 23989330 CQSWAYQRPNCIEE-FQEVSTJZSA-N 491.548 3.859 0 40 JHAB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)Nc2ccc(-n3ccnc3)nc2)c1 25008224 PKTPGKBGTNAYMI-UHFFFAOYSA-N 493.552 3.846 0 40 JHAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 25188956 LTWPSPJPWPMRRW-UHFFFAOYSA-N 481.574 3.835 0 40 JHAB CCOC(=O)c1ccc(Nc2nnc(SCc3ccc(OC)cc3)n(-n3cccc3)c2=O)cc1 28534931 SNBLWMZHAKYWAQ-UHFFFAOYSA-N 477.546 3.972 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCCC4)sc32)c1 32615511 VQZYADCJQWONQK-UHFFFAOYSA-N 463.519 3.555 0 40 JHAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 32843005 VGJAUEUZKVZJOW-UHFFFAOYSA-N 465.863 3.570 0 40 JHAB CCCCCN(C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1nc(C)c(C(=O)OCC)s1 32865746 DUZMXNWVCKHKNU-UHFFFAOYSA-N 478.615 3.652 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OC)C2=O)o1 33718992 WHICPOVYEXWPEB-MLPAPPSSSA-N 469.675 3.584 0 40 JHAB O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 34721348 ASURZQRPSMSXKP-OLKYXYMISA-N 453.473 3.980 0 40 JHAB COC(=O)[C@@H]1SC(c2ccc(OC)cc2)=C(C)[C@H]2C1=C(O)C(=O)N2c1ccc(OC)cc1 35193509 BAVIXEUUQYKTQK-SIKLNZKXSA-N 453.516 3.951 0 40 JHAB Cc1sc(-c2ccco2)nc1C(=O)N1CCC[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 40157087 WVBKADHWMUCVFD-KRWDZBQOSA-N 488.610 3.643 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1cccc(C)c1C 41089549 MIRGPZQYKOJZKS-UHFFFAOYSA-N 491.500 3.596 0 40 JHAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)NCc2ccc(OC)cc2)cc1 44166292 HBWDDWBXKRQMAC-UHFFFAOYSA-N 452.580 3.819 0 40 JHAB Cc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1C 44871999 UNURGOMWFWREQI-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(Br)n1 48290747 KIGDYJRPWLGTDN-UHFFFAOYSA-N 488.363 3.856 0 40 JHAB COc1ccc(OC)c(-n2cc(C(=O)O)c3c2[C@@H](c2ccc(OC)c(OC)c2)CC(=O)N3)c1 49543101 WEWGWYJQOAAITR-OAHLLOKOSA-N 452.463 3.684 0 40 JHAB biogenic Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 57264355 SPFRCEUKESZPDQ-UHFFFAOYSA-N 469.589 3.956 0 40 JHAB O=C(CN1CCN(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)CC1)Nc1ccccc1C(F)(F)F 62733114 PTERWRWPJFBDTO-JXMROGBWSA-N 483.494 3.687 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3cc(C)on3)c3ccccc3C2=O)c1 104180650 PKRYGTPNVMEDRP-QNGOZBTKSA-N 480.546 3.654 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218216909 NYGLKNUWDMPYNP-WFXMLNOXSA-N 481.412 3.611 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c2ccccc2O1 223273200 RDNYXIBKNRUOLX-LJQANCHMSA-N 476.595 3.669 0 40 JHAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 223324352 QAQIFVLOJOBSQI-WTOYTKOKSA-N 493.541 3.890 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223731132 QGXBHXLMCFBZQV-GOSISDBHSA-N 492.041 3.582 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224987699 DQMQMUBWEPOOIQ-PKOBYXMFSA-N 494.057 3.746 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225544113 LROMBIPVGIDSNV-SFHVURJKSA-N 494.057 3.610 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1F 225718247 KUKXSUBHAFDKHU-UHFFFAOYSA-N 495.620 3.521 0 40 JHAB CN(C)CC(=O)N1CCC[C@@](C)(C(=O)N2CCC(c3cccc(Cc4ccccc4)n3)CC2)C1 257219173 DFWCOVHYNYHBBN-MUUNZHRXSA-N 462.638 3.569 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)C[C@@H]3C[C@@H]21 257227291 FONMNTUILNHCCA-KYTXPDIKSA-N 466.534 3.668 0 40 JHAB CCc1nccn1CC(=O)N1CCC2(CC1)C[C@@H](Cc1cccc(F)c1)N(CC(C)C)C2=O 257289221 PXPVIHDYPPMMJF-JOCHJYFZSA-N 454.590 3.693 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2O1 260763975 IUMYCFIKEXRJKU-PXNSSMCTSA-N 488.606 3.811 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408643161 FQDVIDUHEGPQQQ-WWLNLUSPSA-N 466.921 3.620 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C)c4C)cc3)C(=O)[C@H]21 408666733 ROLRDYHEGWZNAO-VKFKNLQPSA-N 458.514 3.801 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 408979085 BRZFCJYHWPDOGR-DLBLZJNESA-N 492.597 3.596 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 409116413 IYFDGBFATOGAKT-UHFFFAOYSA-N 479.602 3.681 0 40 JHAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCc2[nH]c3ccccc3c2C1 524730085 VJGUHEBFEVFCCO-SANMLTNESA-N 462.509 3.868 0 40 JHAB biogenic Cc1ccc(C)c(OC[C@@]2(O)CN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)CC[C@@H]2O)c1C 585285876 DLJFEEUXBLOHEQ-KWNVVKLJSA-N 453.623 3.877 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCC3=CCCCC3)[C@@H]21 604418520 JSQZRONAENCZRW-RUZDIDTESA-N 475.545 3.825 0 40 JHAB COc1ccccc1OCC(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573281 AIKPXISSSRDSJY-UHFFFAOYSA-N 450.491 3.699 0 40 JHAB CNC(=O)C12CCCCN(C(=O)c3cccc(C)c3)CCOc3ccccc3C(=O)N(CC1)CC2 643574173 HEPROJGPCLWPTE-UHFFFAOYSA-N 477.605 3.669 0 40 JHAB CN1CCC(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)CC1 643584479 NVLKWTGVLSUKDD-UHFFFAOYSA-N 477.653 3.854 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccccc3COC)ccc21 643584902 WWVRBLIHLKDYAJ-UHFFFAOYSA-N 467.610 3.796 0 40 JHAB COc1ccc(OCC(=O)N2CCN(Cc3cc(Br)ccc3F)CC2)cc1C 1586177629 TWSRWRRIUPWNRG-UHFFFAOYSA-N 451.336 3.628 0 40 JHAB NC(=O)c1cc2cc(Br)cc(Br)c2o/c1=N\Cc1ccc(C(=O)O)cc1 1775969018 STSHWSXEDZUMBQ-XLNRJJMWSA-N 480.112 3.856 0 40 JHAB O=C1NCC2(CC=CCCOc3ccccc31)CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2 2037844007 KTIQLYAKNRCRRB-UHFFFAOYSA-N 476.545 3.895 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 2227074 GXDWZZLTOVQBDC-UHFFFAOYSA-N 452.470 3.721 0 40 JHAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccccc4C)ccc3OCC)nc12 2275927 JEMLLYJWZQRTKM-UHFFFAOYSA-N 481.578 3.784 0 40 JHAB O=C(CNC(=O)c1ccc2c(c1)OCO2)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 3331664 GPOOUNFRWZEPSC-VWLOTQADSA-N 456.454 3.794 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2cccc(F)c2)cc1OC 3371074 GCRJINSYZRKJGI-UHFFFAOYSA-N 458.467 3.952 0 40 JHAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Sc1ccccc1 4259277 NSQHUYLUENAYFK-DXBBTUNJSA-N 475.530 3.934 0 40 JHAB biogenic,in-vitro CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 4373436 YDAKUNWZLVAXSX-VWLOTQADSA-N 472.593 3.845 0 40 JHAB O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1 4766515 VYQVVRBCOYJBOY-UHFFFAOYSA-N 488.975 3.548 0 40 JHAB COc1ccc(/C=C/C(=O)N/C(=C\c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 8684711 OZHUDQCCCMNDGG-VTPAEVJRSA-N 456.502 3.694 0 40 JHAB O=C(NCCCn1ccnc1)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1 8839856 LYTBSIYFGOOJPD-UHFFFAOYSA-N 451.477 3.805 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)N(C)C)cc1OC 9112577 OBQFJISKUQDAPX-QHCPKHFHSA-N 497.617 3.562 0 40 JHAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)N1CCCC1 9226364 CPHJLYLYJDJCJZ-UHFFFAOYSA-N 450.560 3.999 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1 9233611 UWFHRIIZGFPKSR-QHCPKHFHSA-N 485.584 3.978 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O 9315424 URZUULZGIHGRSJ-ODCWNRFASA-N 462.575 3.772 0 40 JHAB CC[C@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328806 GRJGUDXPNQSQTQ-IBGZPJMESA-N 469.542 3.596 0 40 JHAB Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2-c2cccnc2)c(C)c1 9469128 BESWOCYHQIHPKY-UHFFFAOYSA-N 491.598 3.883 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)Nc1ccc2c(c1)CCC2 9493840 YETXNTGIRABZHJ-UHFFFAOYSA-N 483.572 3.651 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccc3c(c2)OCO3)c1 9508726 HXOYOOAQOYPWLN-UHFFFAOYSA-N 459.568 3.688 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)C1=O 9721299 GBROQGPUIOPSPX-RBTNQOKQSA-N 487.556 3.985 0 40 JHAB CCOc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)N1CCCC1 9779147 DOBQDPUOKDCMHG-UHFFFAOYSA-N 480.970 3.937 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)c(=O)c12 9861656 TWDOERZXJUUQOP-FQEVSTJZSA-N 493.610 3.654 0 40 JHAB O=C(N[C@@H](c1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 9875273 JFBSSZQMFZETLR-FQEVSTJZSA-N 467.513 3.873 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1 10004058 TYMSIHHXZWJKCN-UHFFFAOYSA-N 463.003 3.626 0 40 JHAB O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1C(=O)NC1CC1 11456574 QGDBQYTZVBDDCK-CBKSTNSXSA-N 475.383 3.794 0 40 JHAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 12062790 YJGQQGBQPGSQAG-MBSDFSHPSA-N 481.570 3.950 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1 12140755 LKWVOKGRXCRLLI-UHFFFAOYSA-N 453.498 3.832 0 40 JHAB Cc1c(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C 12468830 BAVJDCOONYRZRT-UHFFFAOYSA-N 450.583 3.678 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)c1OC 12541519 LYXVZXVROWEAAQ-QZEKMECESA-N 473.551 3.744 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 12552673 SCBWBFYSZLJXRB-UHFFFAOYSA-N 484.530 3.918 0 40 JHAB Cc1nn(CC(=O)N[C@H](C)c2cc3ccccc3o2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12620645 WTNRGFDDAVNUOZ-MRXNPFEDSA-N 478.574 3.875 0 40 JHAB CC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 13145533 QGFLMRWFLXEMCM-UHFFFAOYSA-N 460.596 3.803 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 13646915 VZRCOJCHNIIGFD-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)CC2)cc1 15861416 HBDLUGZNMOHSLG-MRXNPFEDSA-N 478.618 3.593 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 18244669 GLDBPLNOPJGIMV-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)Nc1cccc2nsnc12 19077457 XAJLDZBMMPMBRK-CYBMUJFWSA-N 487.994 3.964 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl 20047731 JNGILGYRLJGNEB-UHFFFAOYSA-N 461.893 3.693 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 22096265 DRFPZFIXKHTSKP-ZLNRFVROSA-N 462.638 3.803 0 40 JHAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N1CCN(C(=O)c2cccs2)CC1 22265276 HYMCUNRNUSWIMO-UHFFFAOYSA-N 491.436 3.977 0 40 JHAB CCc1sc(-c2nnc(CN3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)o2)cc1C 22791967 MJUUYTYDEKMZER-UHFFFAOYSA-N 484.651 3.902 0 40 JHAB O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Br)cc2o1 23469118 XVALCEWCDLKSCJ-UHFFFAOYSA-N 457.324 3.602 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)Nc4cc5c(cc4Cl)OCO5)CC3)cccc2c1 23492378 UNABZEMKJYPFBD-UHFFFAOYSA-N 487.965 3.965 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 23695239 UCKUJFRGKNSLRZ-CVEARBPZSA-N 466.987 3.635 0 40 JHAB CN(Cc1ccccc1N1CCCC1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 24190952 YKMOZIBNSVHEMV-UHFFFAOYSA-N 481.662 3.835 0 40 JHAB Cc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)cc(=O)oc2c1C 24200718 LXVQXDPUVDAXJG-SFHVURJKSA-N 461.470 3.542 0 40 JHAB COc1ccc2c(CN3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)cc(=O)oc2c1 24510547 BKVJMNYHQCALTC-UHFFFAOYSA-N 454.548 3.539 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN(C)CC(=O)Nc2c(C)cc(C)cc2C)c1 26860129 QFFSHCMXQGRXFF-JOCHJYFZSA-N 453.583 3.863 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)CC1 27546856 WPGYJQLWAHYJMT-RUZDIDTESA-N 459.546 3.823 0 40 JHAB Cc1cccc(N2CCN(C(=O)C[C@H](NC(N)=O)c3cccc(Br)c3)CC2)c1C 29971490 DTFIIEHJWIWHLW-IBGZPJMESA-N 459.388 3.514 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 30866714 XLIZPTNOMORSSJ-MZNJEOGPSA-N 482.558 3.538 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCOc2ccccc2OC)c1 31243752 FGBCWILJQPGANF-UHFFFAOYSA-N 454.548 3.719 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([C@@H](C)O)c3ccccc32)c(OC)c1 33765134 IZBSEGMHAFWCSX-HRUAKUHJSA-N 455.510 3.635 0 40 JHAB COCCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 40149826 PWJPZKSEEPJEJI-HSZRJFAPSA-N 488.993 3.701 0 40 JHAB COc1cccc(N2CCN(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)c1 57312677 PMJOXDINOGGBMC-UHFFFAOYSA-N 450.608 3.833 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)cc(F)c3)c2=O)cc1C 57427085 CSDSUWDUBFBPCA-UHFFFAOYSA-N 455.486 3.807 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(cnn2-c2cc(Cl)ccc2C)c1=O 57428320 IOFKAVADDXCRKR-UHFFFAOYSA-N 458.305 3.845 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3nnnn3CCc3ccccc3)C[C@H]3CCCO3)c(=O)[nH]c2c1 57615774 OTBGWWIMCPXGTE-HSZRJFAPSA-N 472.593 3.555 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@@H]2C(=O)NC2CC2)sc(C)c1-c1ccccc1 57996935 CSHCDSVYDCXHII-GOSISDBHSA-N 455.580 3.582 0 40 JHAB COc1ccc(NC(=O)CCc2c(C)nc(-c3cccnc3)[nH]c2=O)cc1OCc1ccncc1 58175331 RGEARSVJKIBAMN-UHFFFAOYSA-N 471.517 3.694 0 40 JHAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)N2CCc3ccccc32)c1=O 64791445 RJSPCROXHQOCNU-UHFFFAOYSA-N 470.504 3.678 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 64986374 ICCVBLVVBLPOSX-DEOSSOPVSA-N 482.558 3.997 0 40 JHAB COc1ccc(NC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)cc1OC 67226463 MJEXSYSNQSPNBI-UHFFFAOYSA-N 487.438 3.541 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)cc(F)c21 100823729 VSEYHBDGOVKYMO-BSYVCWPDSA-N 451.520 3.527 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104899087 HMAYJRQQXBYJCL-SOADLSRISA-N 473.618 3.665 0 40 JHAB CC(C)[C@H](C(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1)N1C[C@H](C)O[C@H](C)C1 107349854 WICHQHIYRQSFCR-LVCYWYKZSA-N 451.011 3.540 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 107683525 DRXRWCLDKKBMLP-UHFFFAOYSA-N 452.960 3.977 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 108164673 KIKWQICQRLOZNI-LJJBLSSYSA-N 462.571 3.627 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCOc2ccccc21 222708394 SMFOAPDZDSWLJF-UHFFFAOYSA-N 464.543 3.633 0 40 JHAB CC[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)CCCC2 223111676 RCFRFBYNLPPVMX-VWLOTQADSA-N 469.651 3.524 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 223223656 VBTSCICOANJCPJ-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1ccc(C)c(Cl)c1 224188018 OZYJCPDVZBXRLQ-UHFFFAOYSA-N 481.014 3.569 0 40 JHAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccccc1 224930752 NYWGKQUHQSALIA-AWEZNQCLSA-N 487.607 3.815 0 40 JHAB O=C(COc1ccccc1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225475177 VLEVZAPFBFXRJG-UHFFFAOYSA-N 463.603 3.590 0 40 JHAB biogenic,in-vitro CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(C)ccc4C)C3)cc2)CC1 225920608 WPRNCPVGXUNKIP-FQEVSTJZSA-N 484.618 3.938 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC2(CC1)C[C@@H](Oc1ccc(F)cc1)CO2 257249164 JHCDZRSOUCIIRM-HSZRJFAPSA-N 454.542 3.501 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21 260734461 IJPOZPQFOXTNBS-OAQYLSRUSA-N 472.950 3.621 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)Oc2ccccc21 260928714 KOOPWMGBZUYEON-UZUQRXQVSA-N 460.596 3.922 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2OC)CC1 408555974 BMSLMBVOLHWEML-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)CC1=O 408654001 FXJPNIWILZJALU-DEPWHIHDSA-N 476.529 3.579 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408660403 LFNRTMLDHIFWHZ-IHHOYGEBSA-N 494.547 3.740 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@@H]21 408667384 SUJAFCWHSKOJNN-XWRIVVANSA-N 452.894 3.837 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c(C)c2)CC1=O 408673629 XGBPHGICMFBPGT-RCVZYCBYSA-N 490.556 3.888 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 408674872 DNKPXXSNOKJHOC-UHFFFAOYSA-N 471.510 3.911 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)c(OC)cc1Cl 408713697 NPJVROJRPMWNAE-UHFFFAOYSA-N 486.949 3.544 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3C)cc2s1 408980953 GUFSZEHHGHDVBA-UHFFFAOYSA-N 499.647 3.898 0 40 JHAB CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC 409105314 IJNVTSQSCOHLQW-CYANDVJASA-N 458.330 3.844 0 40 JHAB Cc1sc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)nc1-c1ccccc1 409161917 WWYLOABPOWNJAI-UHFFFAOYSA-N 492.630 3.837 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1 841202 ZJVLSGJNEBTYIL-UHFFFAOYSA-N 458.302 3.557 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 875502 XCMTWDIRFKXSHV-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)nc(C)n1 943986 HRGXSJRVIQXIJW-UHFFFAOYSA-N 460.943 3.874 0 40 JHAB Cc1cc(=O)oc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)ccc12 2640010 UPBUGWWIJXXXNP-UHFFFAOYSA-N 492.509 3.926 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCc4ccccc4C3)c(=S)o2)c1 2644301 ZKHWIXWRXOJLFN-UHFFFAOYSA-N 458.609 3.919 0 40 JHAB CCCn1nc(C(=O)Nc2nnc(SCc3ccc(C(=O)OC)cc3)s2)c2ccccc2c1=O 3389902 OAWLRKITKYDTTE-UHFFFAOYSA-N 495.586 3.989 0 40 JHAB CCCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1OC 3636436 SRLLTSBBWLBWDV-OAQYLSRUSA-N 462.568 3.714 0 40 JHAB COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(OC)cc2)cc1 3654335 LQEYMXSDWNUGJI-UHFFFAOYSA-N 471.512 3.907 0 40 JHAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1 6973652 DTSCVRSCIRIZLZ-UHFFFAOYSA-N 499.637 3.502 0 40 JHAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCO4)cc1 8603549 SWCHOLUSLSRONE-UHFFFAOYSA-N 490.537 3.819 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C 9058092 SHHYBDKFPQCWEX-UHFFFAOYSA-N 491.392 3.985 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc32)cc1 9185406 JTLWFHJOLKOQRY-UHFFFAOYSA-N 461.587 3.709 0 40 JHAB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC(C)(C)N1 9227107 ARFWPFLAAYSBHP-UHFFFAOYSA-N 457.640 3.666 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@H](C)c3ccc(F)cc3)c2)cc1 9378532 AFEMDHDWORJJJR-MRXNPFEDSA-N 486.521 3.669 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2ccc(Cl)c(C(F)(F)F)c2)cc1 9506939 OKRGHZSGSMHOKL-UHFFFAOYSA-N 480.917 3.658 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)nn1 9650641 MTKMBAKYGVLRAH-UHFFFAOYSA-N 471.482 3.757 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@](C)(CC(C)C)C2=O)cc1 9661737 INFOPUJJSQXKOP-NVQXNPDNSA-N 462.550 3.730 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccccc1Cl 9662510 UDUUUVKOAMPCEY-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)cc1 9665825 HUURUYMNGATKRB-UHFFFAOYSA-N 493.589 3.905 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1C 9699784 SLRBLUUYHPEGQK-CQSZACIVSA-N 492.459 3.786 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccccc1 9711740 YBRFEFZNIZQGSB-UHFFFAOYSA-N 468.531 3.691 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCCN(CC)CC)c2c1CCC2 9746085 CYVJWLPLPSVHII-UHFFFAOYSA-N 458.628 3.593 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(-c2cccs2)n1N 9884382 GOFGVZMDPUMCCZ-UHFFFAOYSA-N 475.577 3.949 0 40 JHAB Cc1sc2nc(SCC(=O)Nc3sccc3C(N)=O)n(-c3ccccc3)c(=O)c2c1C 9884943 LYZBXQSCAOWJNL-UHFFFAOYSA-N 470.601 3.955 0 40 JHAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 10232123 BIBAOSNVAPZWJE-OAQYLSRUSA-N 461.522 3.694 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3c2cnn3C)cc1OC 11681918 WFRNFSSXMLZVKN-KRWDZBQOSA-N 494.602 3.912 0 40 JHAB COc1ccc(-n2nnc3c(SCC(=O)Nc4ccccc4C(F)(F)F)ncnc32)cc1 11758673 JCOYFENAQJJGPL-UHFFFAOYSA-N 460.441 3.969 0 40 JHAB NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 12473585 GSYSVNJEHRLLHP-HXUWFJFHSA-N 499.543 3.549 0 40 JHAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 12568110 KMCHVPJTWVVMLP-OSPHWJPCSA-N 492.582 3.717 0 40 JHAB C[C@@H](NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(F)cc1 12632439 WWDKLEIRKJIKQQ-MRXNPFEDSA-N 465.912 3.881 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 12666292 NMPQKYRWEBHPIS-IYBDPMFKSA-N 459.930 3.699 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCCSc2nc3ccccc3[nH]2)NC(=O)N[C@H]1c1ccc(C)o1 12757189 YQDVDIDNWIFUGZ-NRFANRHFSA-N 498.561 3.751 0 40 JHAB CC(C)[C@@H](NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)OCCO2 12772214 CPUJGRFMKCYIEN-HXUWFJFHSA-N 461.444 3.644 0 40 JHAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccccc2Br)n(-c2ccc(F)cc2)n1 12777545 NUSUQBOGFLLWHZ-UHFFFAOYSA-N 474.334 3.591 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1csc(COc2ccc(F)cc2)n1 12805206 SRANPRKYWIYNJZ-LJQANCHMSA-N 478.615 3.666 0 40 JHAB CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 13000568 PIUGPMGOEPKRNN-NRFANRHFSA-N 478.574 3.954 0 40 JHAB CC(=O)c1ccc(O[C@H](C)C(=O)OCC(=O)/N=c2\sccn2Cc2ccccc2Cl)cc1 13042009 KVJVSHNXECRCBF-IEQXMEILSA-N 472.950 3.892 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(Cl)cc1 13145390 IHKQUSCLPCPGLJ-UHFFFAOYSA-N 450.944 3.700 0 40 JHAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 13150842 NIALZUCWIQSELY-QHCPKHFHSA-N 470.639 3.938 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13506292 YDHIPQBJTARSKP-QHCPKHFHSA-N 480.565 3.845 0 40 JHAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508673 LYBZKYWAYXWDMP-XMMPIXPASA-N 477.590 3.647 0 40 JHAB C[C@H]1C[C@H](C)CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)C1 13577196 WKIZPIAJQZZRHE-SLEUVZQESA-N 488.416 3.919 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccccc1 13681434 MLDUOXKLJOVJEM-UHFFFAOYSA-N 479.558 3.521 0 40 JHAB COc1ccc(Br)cc1CN(C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl 14068842 XKBXAEIGKZCBSM-UHFFFAOYSA-N 468.779 3.640 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)sc2c1CCCC2 14141059 QOBYTVWCEZNZQO-UHFFFAOYSA-N 467.620 3.974 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 14397923 SQQKFLFGEREDBR-GOSISDBHSA-N 487.622 3.896 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)Nc1c(C)nn(C)c1C)n2CC 15749422 FIGBCDZHFUNUOM-INIZCTEOSA-N 492.671 3.556 0 40 JHAB O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc2c(c1)CCCC2 15882178 KVUCUTHEGGIRAQ-UHFFFAOYSA-N 450.564 3.660 0 40 JHAB CCc1ccc2c(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 16010268 VJQHKCKUOBNWGP-CMCWBKRRSA-N 469.463 3.699 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16012230 RDYQNMPUQMWPOL-UAKAABGRSA-N 470.356 3.987 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 16142396 OVURHLQQZITSBP-FQEVSTJZSA-N 456.539 3.575 0 40 JHAB Cc1ccc(Cc2nn3c(=O)/c(=C\c4cccc(Oc5ccccc5)c4)sc3nc2=O)cc1 16805837 GHAYYEOYQNWOKD-XQNSMLJCSA-N 453.523 3.750 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 19856747 WQBNJKJRHMOILU-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB COc1cccc(CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 20112045 BJTSBRSAUKKWSG-UHFFFAOYSA-N 454.523 3.759 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2)CC1 20142324 QITXFIQUENDJAS-SANMLTNESA-N 454.578 3.836 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1 20142368 GTYGHFNLEDSNBW-MHZLTWQESA-N 484.604 3.845 0 40 JHAB COc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(OC)cc45)C3)sc2c1 20259446 PEKDCXZPMQDTRA-OAHLLOKOSA-N 464.547 3.825 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 21625173 XWYKWVNIOQUJME-GOSISDBHSA-N 474.487 3.732 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1 22247760 IMXUKGFYCCINJK-RUZDIDTESA-N 464.587 3.560 0 40 JHAB COc1cc(CN(C(=O)COc2ccc(C)c(C)c2)C2CCCCC2)ccc1OCC(N)=O 22536505 FBZQWVDTIKAVEP-UHFFFAOYSA-N 454.567 3.916 0 40 JHAB O=C(CN1CCN(Cc2cccc3ccccc23)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 22798118 RAIVNTMGNMDLEP-UHFFFAOYSA-N 494.393 3.528 0 40 JHAB COc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)c1 23236327 QHIXSUAWLFHIIV-UHFFFAOYSA-N 496.589 3.520 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc4ccccc4c3)C1=O)O[C@@H](C)C2 23956318 DIYRZNMIVWCNGW-HPGBDJQBSA-N 487.556 3.645 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCCC1 25187938 MBGVMXMECLVTAP-QHCPKHFHSA-N 460.578 3.698 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1C(=O)NC(C)C 26112365 LWLVFSHUYYKKOA-UHFFFAOYSA-N 473.595 3.650 0 40 JHAB CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 26771754 HAFPESDQNCFJBS-GOSISDBHSA-N 457.548 3.900 0 40 JHAB biogenic CC(C)c1ccccc1-n1ccnc1SCC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 32830025 BEPKKIJUNKPLIY-GOSISDBHSA-N 473.620 3.897 0 40 JHAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 32830407 PSJHOHOEVXBCEQ-XHCCPWGMSA-N 489.528 3.725 0 40 JHAB O=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)C1CC1 32931702 YXWSYNAHTVFAJW-UHFFFAOYSA-N 474.535 3.758 0 40 JHAB COc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1OCc1ccncc1 36397835 KGKUSTUVSGKWTP-HSZRJFAPSA-N 469.563 3.611 0 40 JHAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)Nc1ccc2c(c1)OCCO2 38653457 FBAHVQPYHCTIFJ-UHFFFAOYSA-N 490.541 3.897 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089768 PBLZSNYOOIFCNZ-UHFFFAOYSA-N 497.939 3.974 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1S(=O)(=O)N1CCCC1 44874436 JYUJTMUSOABCEJ-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccn(-c4ccccc4)n3)CC2)c1C 62620703 ZMNUVPHZQMPZLI-UHFFFAOYSA-N 494.661 3.866 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)CC1 67217449 FIUGFBBODSOMHM-UHFFFAOYSA-N 489.594 3.789 0 40 JHAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccccc1Cl 67317588 OCRLUNTVBHTSAX-UHFFFAOYSA-N 468.863 3.951 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@H](c2ccc(SC)cc2)C2=C1COC2=O 71326904 CGKPTZQWHZBCSA-FQEVSTJZSA-N 473.938 3.586 0 40 JHAB CC(C)c1ccccc1NC(=O)COC(=O)COc1ccc(I)cc1 72331040 AYYDYTFMTUENRT-UHFFFAOYSA-N 453.276 3.975 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)cc1 100398719 VYJVABATGHLSAZ-YMWNQBDRSA-N 470.525 3.573 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101239835 CPFPTKVDOSSGQS-HFMPRLQTSA-N 478.476 3.903 0 40 JHAB COc1ccc(C2=NN(C(=O)COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)[C@@H](c3ccco3)C2)cc1 103137885 LZIYLWROSHBEFU-NPPFBWRTSA-N 464.518 3.905 0 40 JHAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)N1CCN(c2ccc(F)cc2)CC1 113626534 USZWXZWYXYJMOM-GOTSBHOMSA-N 479.577 3.722 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c1 222781030 RBXLIBOIZMMBHC-UHFFFAOYSA-N 466.559 3.797 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)c1ccccc1OC 223190148 MDOJGTOLIGLVOK-SFHVURJKSA-N 460.596 3.688 0 40 JHAB CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)s1 223936457 GFJFMWPRMOYADK-JTQLQIEISA-N 481.452 3.747 0 40 JHAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1C 223942006 YZKFZMCKUNXFSA-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223979186 QFLRBNYXMMFHED-XMMPIXPASA-N 493.604 3.795 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 224071120 JOJJUACZDKAAME-UHFFFAOYSA-N 482.602 3.844 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSc3ccc(Cl)cc3)s2)c1 224363729 JEJAFSKTQUETDL-UHFFFAOYSA-N 469.013 3.823 0 40 JHAB Cc1ccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 224809043 HUTSPQREYFNCTF-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1CN(C)S(=O)(=O)c1ccccc1 224814219 LCQGSRPQRZYTLW-UHFFFAOYSA-N 482.558 3.930 0 40 JHAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccccc1CN1CCOCC1 224816571 NBJZSSJOGHGLSA-UQQQWYQISA-N 475.614 3.976 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)cc1 224875938 QUHMNOFCQZZFEO-CQSZACIVSA-N 458.458 3.633 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 224947204 GHBISDGZDIDTFZ-LJQANCHMSA-N 498.601 3.926 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1ccc(Cl)c(C(F)(F)F)c1 225164623 GLSICNHDGALJTL-UHFFFAOYSA-N 458.955 3.917 0 40 JHAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1NS(C)(=O)=O 225477643 WQZAVAKZIQOHLU-YADHBBJMSA-N 485.635 3.594 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3cc(Cl)ccc3C)S(C)(=O)=O)s2)cc1 225565187 JREILWUMALFOCA-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225577825 KSBNYSNDUMJECD-ZJSXRUAMSA-N 487.666 3.646 0 40 JHAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)C)c1 225658012 XCRQXWCHLUFXSY-SFHVURJKSA-N 459.546 3.751 0 40 JHAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCOC[C@@H](Cc2cccc3occc23)C1 257291681 QIDVVILMNVZZIE-IBGZPJMESA-N 468.575 3.694 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1Cl 260885953 BNYHTJLDUZKVAC-CQSZACIVSA-N 475.394 3.660 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 261002280 RUFJCRGXUSWDJN-HXUWFJFHSA-N 487.666 3.655 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCc1ccncc1 408556066 CBYBMCQXNUSAMW-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408623000 XFJFOZNVWQXPJO-UHFFFAOYSA-N 472.394 3.880 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408643741 RLMDHOFDUZALBI-ILWGZMRPSA-N 460.530 3.629 0 40 JHAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 408714062 HPJXADDHZYHKBY-OALUTQOASA-N 452.555 3.558 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409103622 CSUIRDQGIFTLDA-QDUHJBTASA-N 466.006 3.757 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2CC)S(C)(=O)=O)sc2c1CCCC2 409135056 QXGNRXWHUSZVFY-UHFFFAOYSA-N 464.609 3.771 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 409143711 DJLJNPYOEPZCTO-GFCCVEGCSA-N 470.831 3.902 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OC)c1O 409171116 YVMZFHOYVFISJA-RQZCQDPDSA-N 460.533 3.806 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 409175544 SJXPMNUDHBWFDW-ZDLGFXPLSA-N 472.544 3.635 0 40 JHAB O=C(c1cncc(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c1)N1CCO[C@@H](c2ccc(F)cc2)C1 613532185 NPBZMLPFBHRXTL-JWQCQUIFSA-N 493.510 3.787 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3conc3CC(C)C)ccc21 643583908 FNLODOYNCYELQP-UHFFFAOYSA-N 470.614 3.836 0 40 JHAB O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)N[C@H]1CCCN(c2ccccc2Cl)C1=O 1657775130 DQZPSTCWXMFFLR-ICSRJNTNSA-N 456.930 3.775 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373017 YUOKMQHRQAAZCY-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@H]1n1oc(=O)n(-c2cccc(Cl)c2)c1=O 2262074 KPQOIHQDACRKLX-KRWDZBQOSA-N 491.978 3.785 0 40 JHAB O=C(CSc1nnc(SCC(=O)N2CCc3ccccc3C2)s1)N1CCc2ccccc2C1 3312203 HWBSVUYBZQSVHW-UHFFFAOYSA-N 496.683 3.892 0 40 JHAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN[C@H](CC)CO)cc12 3628260 DOOJBSLMZNNPHE-CTNGQTDRSA-N 454.567 3.524 0 40 JHAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1C 6320823 ZJESCBRZFHCHAR-UHFFFAOYSA-N 480.634 3.702 0 40 JHAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CCC)C(=O)NC(C)(C)C)cc1 6481036 MLWRTYKQZFGRLK-KRWDZBQOSA-N 489.642 3.733 0 40 JHAB Cc1nn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N(C)c1ccccc1 8755146 OSAVURSNGDGPFP-UHFFFAOYSA-N 461.609 3.860 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)COc2ccc3ccc(OC)cc3c2)cc1 8756820 VGIIQXRJOGAOQK-UHFFFAOYSA-N 456.564 3.574 0 40 JHAB COc1ccc(CNC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1OC 9051743 IVPIPSORRVGTBX-UHFFFAOYSA-N 461.470 3.878 0 40 JHAB biogenic CCCCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9195140 NSGSLYOCDFKMST-HXUWFJFHSA-N 491.606 3.721 0 40 JHAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n(C2CCCCC2)c1C 9222573 OGEMQVJPKMIWML-UHFFFAOYSA-N 450.630 3.986 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1OCC(=O)O 9234255 QVJDLWKCFNFJKF-UDWIEESQSA-N 484.530 3.786 0 40 JHAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)c(C)c1 9264496 KORWCLCGHNKLLA-UHFFFAOYSA-N 467.595 3.578 0 40 JHAB COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C\c5ccncc5)c(=O)n42)c2ccccc2CC3)c1 9360633 FVTRFTKOTFQRHZ-LMSRTUJASA-N 481.577 3.731 0 40 JHAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9396695 QEZZVSOPPCVSKK-UHFFFAOYSA-N 486.406 3.551 0 40 JHAB CCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9424690 TWLMXCNNSSILAH-HXUWFJFHSA-N 461.580 3.712 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1 9438503 JTPAXOIJRZGOIQ-UHFFFAOYSA-N 482.961 3.723 0 40 JHAB C[C@H](Sc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C(=O)N1CCCC1 9442390 PBZCXRMKHHZFKK-ZDUSSCGKSA-N 462.369 3.903 0 40 JHAB COCCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1 9467940 KGLQLRMJCUUCKE-UHFFFAOYSA-N 456.520 3.665 0 40 JHAB CCn1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574142 RWDTZOFJJYXGOW-UHFFFAOYSA-N 461.953 3.775 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)c1 9580299 AGUMREMTEPNUOH-UHFFFAOYSA-N 483.040 3.815 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(CC)cc1 9761773 BIYYOBYEZAGPDH-UHFFFAOYSA-N 455.898 3.643 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)C1 9784923 JAOJUBZNIPMDSR-CYBMUJFWSA-N 450.948 3.785 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1[S@@](C)=O)c1ccccc1 9816302 YCCDRHYTULPUNI-GTOJURISSA-N 464.543 3.711 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)sc2c1CCC2 9847594 PYRBKKHEHXAEIN-UHFFFAOYSA-N 494.577 3.848 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nnc1C1CC1 9874110 MYPCZPATMVGWJP-UHFFFAOYSA-N 471.608 3.731 0 40 JHAB CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC3CCCC3)c2=O)CCCC4)cc1 9937811 DQFANUSWBPVEAY-UHFFFAOYSA-N 467.591 3.550 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 10217321 HZDOZGIAHZZFIB-UHFFFAOYSA-N 479.562 3.522 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10434209 CBZVYOJOPPFNPK-UHFFFAOYSA-N 456.495 3.831 0 40 JHAB COc1cccc(CCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 10543458 ADCIQRFDSXULIM-UHFFFAOYSA-N 460.596 3.631 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)SCC(=O)Nc2ccc(C)cc2)cc1 10571007 FXDBXUSQKTWDAY-HOTGVXAUSA-N 457.552 3.584 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)Nc3cc(Cl)ccc3C)n2c1 11182065 GXRDLWLVVHIOCM-CQSZACIVSA-N 482.031 3.841 0 40 JHAB Cc1nc(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n(CC(C)C)c1C 11304984 RUBNUKZQQKAVIW-QGZVFWFLSA-N 455.671 3.525 0 40 JHAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ncc(Cc2cccc(Cl)c2)s1 12017208 OUIXIHNMVYFBQE-UHFFFAOYSA-N 468.966 3.883 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)ccc1C 12639306 QRVCLPADQMQUCG-UHFFFAOYSA-N 480.590 3.694 0 40 JHAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1=O 12790046 UGKQKOOJYRLGEV-FUHWJXTLSA-N 457.596 3.750 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 12880711 PVBZHVAPRQWIBK-UHFFFAOYSA-N 477.630 3.855 0 40 JHAB COc1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc(OC)c1Br 12924144 OLBRCJFBVATKTQ-RYUDHWBXSA-N 470.389 3.784 0 40 JHAB Nc1nc(COC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)nc(Nc2ccc(Cl)cc2)n1 12990556 HYZJFTWYXQOQDG-UHFFFAOYSA-N 483.912 3.718 0 40 JHAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13027937 ZWEQXBLMHLCHEL-UHFFFAOYSA-N 468.604 3.904 0 40 JHAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)c1C 13037780 ANEJEDXJNRIFFR-UHFFFAOYSA-N 483.322 3.833 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 13098069 VMAVAMOJJJGKNT-UHFFFAOYSA-N 474.579 3.692 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 14697625 VSTGUUOEJGWDFA-UHFFFAOYSA-N 492.551 3.609 0 40 JHAB O=C(CCCNc1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 15525587 FQVQUWIXMWXPHK-RGEXLXHISA-N 472.498 3.779 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969088 GQWZWBHCJPUACB-CHCBTGSZSA-N 499.998 3.854 0 40 JHAB biogenic CC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2cc(C)ccc2C)CC1 16045191 LALZLIXMCNZBOU-UHFFFAOYSA-N 484.025 3.987 0 40 JHAB COc1cccc(C(=O)Oc2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)cc2OC)c1 19810591 QTOCPYLRLXHUKF-UHFFFAOYSA-N 464.478 3.577 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 19855597 OGSQWXGMXIGNHD-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 19931334 PLSLIMIVUVVVOY-DEOSSOPVSA-N 466.603 3.826 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)c(OC)c1 20008922 OUCAWARFBFBOTQ-QFIPXVFZSA-N 484.574 3.549 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)C2=O)cc1 20678004 WTIQMIRHJQIOAJ-NRFANRHFSA-N 486.450 3.715 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2ccc(OC)c(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O 22697328 GRFFZKIIQKKQDE-SANMLTNESA-N 481.568 3.950 0 40 JHAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1CN1CCN(CC(=O)N2CCCC2)CC1 22791444 KYPGITNKKRHOGW-UHFFFAOYSA-N 484.859 3.940 0 40 JHAB O=C(CN1CCN(CCOc2ccccc2Cl)CC1)Nc1ccc(OC(F)(F)F)cc1 22928617 DIJRTMZWDMPSOX-UHFFFAOYSA-N 457.880 3.874 0 40 JHAB Cc1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Br)cc3)cc2)no1 24842780 UKPRGZVFEGNUAY-UHFFFAOYSA-N 480.340 3.588 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 26108725 OMCHLUKINZRPMP-UHFFFAOYSA-N 485.389 3.945 0 40 JHAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4nc5ccc(S(C)(=O)=O)cc5s4)no3)ccc2O1 27995282 IKFJVBNOKZKCMN-LLVKDONJSA-N 455.517 3.931 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(C)cc2OC)c1 28846596 UOTGMDJENNGROY-UHFFFAOYSA-N 472.519 3.536 0 40 JHAB CNC(=O)[C@H]1CN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c2ccccc2O1 29767411 MCBGXFVYLCXADI-JOCHJYFZSA-N 454.482 3.922 0 40 JHAB NC(=O)Cc1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 30015958 WITIOAOECQJTAD-UHFFFAOYSA-N 461.902 3.560 0 40 JHAB Cc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)nc23)c1C 33308996 CSAHVAFWVMRORG-UHFFFAOYSA-N 457.412 3.958 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccc(F)cc1 33562461 AHLMHFQLVIBUFV-UHFFFAOYSA-N 485.537 3.935 0 40 JHAB COc1ccc(C(=O)N[C@H](C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)C(C)C)cc1 34914185 ZSKWZOJPNHGSIW-SFTDATJTSA-N 454.596 3.937 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1 35392626 IVHSYQWAEYXTIT-UHFFFAOYSA-N 455.518 3.554 0 40 JHAB COc1cc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)ccc1OC(F)F 39198909 FJLQYGCPHYYBBK-LICLKQGHSA-N 466.437 3.902 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399422 FTWLJRJXGOJFIA-ZDUSSCGKSA-N 474.304 3.893 0 40 JHAB COc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(C)sc4n3)c2)cc1OC 41077413 CCHBUXKDMDWGET-UHFFFAOYSA-N 451.504 3.913 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589887 KFEWGIPGUITVDT-HSZRJFAPSA-N 478.597 3.611 0 40 JHAB CCOCCN(C[C@H](C)C(=O)OC)C(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1C 58324758 FDZFBPFMQLFORW-FLVLSHQESA-N 461.990 3.889 0 40 JHAB COc1ccc2cc(CN(C)C(=O)CN3CCN(C(=O)c4ccc(C)s4)CC3)ccc2c1 59812090 LTPGEXZMVAPAFJ-UHFFFAOYSA-N 451.592 3.635 0 40 JHAB NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc(OCC(F)(F)F)nc1 62588270 MCFNJHZBJZHURX-UHFFFAOYSA-N 473.451 3.729 0 40 JHAB CC[C@H]1CCCCN1C(=O)CCNC(=O)c1cc(Br)ccc1I 62626350 YAAYFJQQEDUBNC-ZDUSSCGKSA-N 493.183 3.965 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1nc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2c1=O 67226489 ILTZXYITSYSIOC-UHFFFAOYSA-N 471.439 3.841 0 40 JHAB CCOc1ccccc1CNC(=O)CCn1nc(-c2ccc(Br)cc2)ccc1=O 67261643 GLLZCTZVOCBXCR-UHFFFAOYSA-N 456.340 3.778 0 40 JHAB CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccc(Br)o2)[C@@H](c2ccco2)C1 89489996 YOFKULZIZKIAKI-OAHLLOKOSA-N 478.324 3.998 0 40 JHAB COc1ccc(CN2[C@@]3(CCN(C(=O)Cc4ccccc4)C3)c3ccccc3S2(=O)=O)cc1 96143237 JMTDRGVEFBEQFN-AREMUKBSSA-N 462.571 3.570 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)n2Cc2ccco2)C1 104886464 CRSYPZKMGLASBU-KZNAEPCWSA-N 494.621 3.868 0 40 JHAB CCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C 222996400 TZQZWDPPFWISPP-DEOSSOPVSA-N 466.559 3.666 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccco2)s1)c1ccc(Cl)cc1Cl 223143719 LZFFDLHXMBIZHK-UHFFFAOYSA-N 461.352 3.601 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223247801 ODXKHYXUOBBACT-KSSFIOAISA-N 454.976 3.779 0 40 JHAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)S(C)(=O)=O)cc1 223248389 RPAROYROUSDRLN-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 223598489 RJIBRWHWPZRZJA-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223879753 KRQXBXICYRKNHR-UHFFFAOYSA-N 474.608 3.799 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224230673 OHJNZVIOJFRBFN-RUZDIDTESA-N 499.677 3.790 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1cccc2ccccc12 224600701 USUQRHMRAYEOOC-UHFFFAOYSA-N 451.592 3.518 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 225170069 DHJQEMIOENABBP-QHCPKHFHSA-N 487.622 3.941 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225187691 PHKUQNZXVFKPKN-DEOSSOPVSA-N 487.666 3.875 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(C)cc3)S(C)(=O)=O)s2)cc1 225336692 KKBMDOMHNFJKDL-UHFFFAOYSA-N 460.581 3.707 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225567075 GBCNSLXNULZPAT-SANMLTNESA-N 497.595 3.757 0 40 JHAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225676870 DVLILIXPFVAZJP-INIZCTEOSA-N 463.372 3.778 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225716732 RNAVGYLKWMXZSH-VWLOTQADSA-N 495.645 3.792 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 225827576 QPKUNOFFXOIUKG-OSPHWJPCSA-N 482.558 3.538 0 40 JHAB CN1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 257255199 KGNHBXIKAHQIRL-AHWVRZQESA-N 463.622 3.673 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(OC)cc3)C2)cc1C 260734142 GFPLQXQKHXQZDF-QUCCMNQESA-N 460.596 3.680 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)cc1 408597196 XVKYMFVXBLEBQH-QGZVFWFLSA-N 462.568 3.736 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1 408658534 LAYYHXREWLPCLB-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)cc1C 408662133 MPXUEOPLDIUBER-OBOXTYGSSA-N 496.563 3.819 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408663744 OOPCBNFCAZVKMC-BMHXQBNDSA-N 484.430 3.812 0 40 JHAB COc1ccc(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)cc1 408665795 ZLMRZRFZVLLPBY-IHRWGBAVSA-N 490.943 3.642 0 40 JHAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1C 408693005 AUWYZVAWURZFOG-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)C1 408974865 HSCWJVYYTMMXNH-QGZVFWFLSA-N 490.585 3.818 0 40 JHAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCc1ccccc1 409170423 VOXNJWLVEJQPFK-UHFFFAOYSA-N 495.649 3.834 0 40 JHAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 409205514 OIOKUHNJHSMSJX-JWGURIENSA-N 465.575 3.859 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OCC(=O)O 409236660 SVBBCYWUOUGSNX-RQZCQDPDSA-N 489.322 3.713 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1 409353367 JTTCZRAQMKJTBW-NVMNQCDNSA-N 474.922 3.875 0 40 JHAB Cn1c2ccccc2c2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(F)cc4F)CC3)ccc21 588908032 WTMGDRNYFQZNDS-UHFFFAOYSA-N 469.513 3.756 0 40 JHAB Cc1ncccc1C(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559922 SPOWXQDZKBLGDM-DEOSSOPVSA-N 494.636 3.794 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)c1 925299 PNUZOUKTGWDTBU-UHFFFAOYSA-N 455.565 3.966 0 40 JHAB CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)[C@H](c3ccc(C)cc3)N12 2181282 MTZIMXVVHYGLFX-FQEVSTJZSA-N 450.470 3.691 0 40 JHAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cccs4)c(=O)n2C3)cc1 4259062 KDRYNKLKAQABBH-JKSUJKDBSA-N 464.547 3.822 0 40 JHAB biogenic,in-vitro CCN(CC)CCNC(=O)c1ccc(NCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 5487461 CDHHTLYATJBPNO-UHFFFAOYSA-N 499.615 3.623 0 40 JHAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)C1CCCCC1 6073422 ZSTQIQZFCZVEEE-YRPNKDGESA-N 494.419 3.572 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccccc1 6078358 XBMYTMSHVSOKRL-UHFFFAOYSA-N 466.607 3.840 0 40 JHAB CCOC(=O)CCCC[C@H]1SC[C@@H](NC(=O)c2ccccc2)[C@@H]1NC(=O)c1ccccc1 6546092 HFZSWRHQZIOJPL-XPNTWCBSSA-N 454.592 3.823 0 40 JHAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)C3CCCC3)[C@H]1C(=O)N2 8296691 DXRRAQWGWFMWPH-UNMCSNQZSA-N 467.953 3.857 0 40 JHAB biogenic,in-vitro COc1ccc(/C=C/c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)C4CCCC4)[C@H]2C(=O)N3)cc1 8296802 IEARPYGWXMDUKX-KXLZNQPTSA-N 459.546 3.707 0 40 JHAB biogenic,in-vitro Cc1ccc(-n2c(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)nnc2N2CCCCC2)cc1 8721456 FXTUUPGSLQCPCB-UHFFFAOYSA-N 496.612 3.894 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(I)c3)C2=O)cc1 8816379 YLJUGWYPSLNYJP-CXUHLZMHSA-N 494.310 3.980 0 40 JHAB Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc2c(C)cccc12 8824559 JBAXDSAIAHEHHX-UHFFFAOYSA-N 453.564 3.524 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8915764 NXZYWZSTJMWQNK-HXUWFJFHSA-N 453.560 3.802 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)c1ccccc1C(F)(F)F 8981989 HGXMLTJFNRZWLD-UHFFFAOYSA-N 473.245 3.688 0 40 JHAB COc1cccc(NC(=O)Cn2c(C)nc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)c1 9281229 KOCVDZYQXSIYMA-UHFFFAOYSA-N 464.547 3.813 0 40 JHAB COc1ccccc1N1C[C@]23C=C[C@H](O2)[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]3C1=O 9340326 XBSGBSZYMURQLQ-OZIGNCPNSA-N 460.408 3.519 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)n1-c1ccccc1 9368436 XITASCSHKRYBGR-UHFFFAOYSA-N 466.592 3.753 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)cc2NC1=O 9639948 ZUGAWDNWGFHHEY-LBPRGKRZSA-N 464.478 3.622 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(NCc4ccco4)s3)c2C(N)=O)C1 9724648 KUKZUJAWGWTSOO-JTQLQIEISA-N 463.610 3.759 0 40 JHAB CCCCn1c(=O)n(CC(=O)Nc2ccc(Cl)cc2F)c(=O)c2c1ncn2C1CCCC1 9868522 YSBPZILSXUTRID-UHFFFAOYSA-N 461.925 3.706 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccccc3)CC2)cc1 9957635 JPVZDFBBIPJTSO-QHCPKHFHSA-N 470.591 3.628 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)cc1 10127436 CQJFGIXISGNYDC-UKTHLTGXSA-N 495.605 3.684 0 40 JHAB CS(=O)(=O)c1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 10528960 IXALPCHQFNLJIQ-UHFFFAOYSA-N 481.555 3.713 0 40 JHAB CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)CC1 11963940 JAVCGTGXXXXJBN-UHFFFAOYSA-N 485.654 3.923 0 40 JHAB COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1 12377574 BRNRVIBSNAYTLG-WSTZPKSXSA-N 472.847 3.738 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(C)c(C)c2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415352 AXZIQVLYPNDAOQ-UHFFFAOYSA-N 478.534 3.888 0 40 JHAB Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@H](C)C(=O)NC(C)(C)C)c1 12476473 XVMCEALDTHBHPU-QGZVFWFLSA-N 468.989 3.947 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccco2)c(C)c1 12479950 BRJUVLUBHWMMAB-HXUWFJFHSA-N 483.594 3.584 0 40 JHAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 12707992 WZNBTTXVPKSULU-UHFFFAOYSA-N 496.633 3.620 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NC1CCN(C(=O)Nc2ccccc2)CC1 12810356 DICWDJRXJQYXJS-UHFFFAOYSA-N 479.606 3.540 0 40 JHAB O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(Br)cc1F 12824203 SVAKCOMVCDBMRB-UHFFFAOYSA-N 455.349 3.693 0 40 JHAB CCOC(=O)C1CCN(C(=O)CCc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)CC1 12898147 NXVCIEHCHXJNKR-UHFFFAOYSA-N 485.577 3.948 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCc2sccc2[C@H]1c1ccccc1 12976087 DQCHFXJAUWPIPB-XMMPIXPASA-N 469.632 3.893 0 40 JHAB O=C(c1csc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12993525 HNHSEKMPFDQKEG-UHFFFAOYSA-N 481.521 3.976 0 40 JHAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13096694 MIOARYYHWYJIKD-IBGZPJMESA-N 466.584 3.692 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 13580748 YABYHVULBIVGKE-ZDUSSCGKSA-N 456.923 3.536 0 40 JHAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 13684376 XHBDLEVZGYIKFK-UHFFFAOYSA-N 490.423 3.786 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3CCc4[nH]c5c(Br)cccc5c4C3)C2=O)cc1 13721547 UNQSIMGGKYZYSY-HXUWFJFHSA-N 481.350 3.579 0 40 JHAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(OCC(N)=O)cc1 13776829 GQUOFCZLHZBCSY-JOCHJYFZSA-N 484.936 3.671 0 40 JHAB CC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)NC(=O)NC(c1ccccc1)c1ccccc1 13810235 SYWRRURMHAELIJ-XMMPIXPASA-N 487.556 3.630 0 40 JHAB COc1ccc([C@@H]2C[C@H](c3ccc(OC)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 13811099 GVTLANPTDJRFMC-ACESQOTJSA-N 485.544 3.897 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(NC(=O)c4cccc(Br)c4)cc3)cc(=O)n2o1 15772152 YQVZNSUSQXOUCL-UHFFFAOYSA-N 482.290 3.968 0 40 JHAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 15990401 GUIWBLFXCDTZAV-YCAMKHIRSA-N 453.473 3.583 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCC(Cc2ccccc2)CC1 16478842 AEFMVHGQQRXZCR-UHFFFAOYSA-N 456.608 3.768 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1Cl 20005934 HFHVKUOGQIASBA-HXUWFJFHSA-N 450.988 3.687 0 40 JHAB COc1ccc([C@H]2CSCCN2C(=O)Cc2c(C)c3c(OC)cc(OC)cc3oc2=O)cc1 20738976 PLVRZGAKPPTLOP-HXUWFJFHSA-N 469.559 3.986 0 40 JHAB C[C@@H](OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21 22104608 LHKKOQAFMWMHIP-ZFGQVMFLSA-N 453.583 3.556 0 40 JHAB CCN(CC)[C@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Cc1ccccc1 23197817 GRAUPRJOWXUFJY-QFIPXVFZSA-N 457.565 3.886 0 40 JHAB Cc1ccc(-n2c(CCC(=O)NCC3(N4CCOCC4)CCCCC3)nc3ccccc3c2=O)cc1 23872975 BXSKYJKDHVJPPL-UHFFFAOYSA-N 488.632 3.778 0 40 JHAB O=C(N[C@@H](CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccccc1)c1ccccc1 24301062 NATNJEFSIZPZLO-SANMLTNESA-N 469.585 3.827 0 40 JHAB CN(Cc1ccccc1F)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 25584298 ZQSHCLHMMPIUJX-OAQYLSRUSA-N 482.581 3.910 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)N1CCOCC1 26117684 SJRATBDCCBDGSZ-UHFFFAOYSA-N 460.499 3.701 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1 29854546 DDVZTSMWPQAEKY-NRFANRHFSA-N 470.478 3.875 0 40 JHAB CN(CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)S(=O)(=O)c1ccc(Cl)s1 31041739 ZONONDZEPSOKNV-SFHVURJKSA-N 489.022 3.999 0 40 JHAB Cc1cc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 32739247 DIXBNTWWTIDZOI-NRFANRHFSA-N 472.607 3.636 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(N2CCC(C)CC2)n1C[C@@H]1CCCO1 32876387 DSJKSFLGZYWPPT-SFHVURJKSA-N 459.616 3.741 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3cc(Oc4ccc(CC)cc4)ncn3)CC2)C1 33311930 HWQKBWDREPUKMR-OAQYLSRUSA-N 466.582 3.849 0 40 JHAB CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3 35225243 TUZITLGGPIJRQJ-LJQANCHMSA-N 486.937 3.686 0 40 JHAB CCN(CC(=O)N1CC[C@H](C)Sc2ccccc21)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 35414117 NCFNSDBVQOXYIJ-INIZCTEOSA-N 482.606 3.680 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCCCCC3)n2)cc1 35683007 VCIJOABZPBAINC-LJQANCHMSA-N 482.606 3.791 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 35973911 QCTVBPGGKXXLIB-QHCPKHFHSA-N 464.547 3.521 0 40 JHAB CN(c1cccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1)S(C)(=O)=O 39756964 LPIPPXXCJRRVCF-UHFFFAOYSA-N 453.967 3.726 0 40 JHAB Cc1ccc(C)c(N2CCN(C(=O)CCn3nc(-c4ccc(Cl)cc4)ccc3=O)CC2)c1 41252161 PIEKKOCZFFESDO-UHFFFAOYSA-N 450.970 3.919 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cccc(OCc3c(C)noc3C)c2)CC1 57286355 FLISGETXLVGTER-UHFFFAOYSA-N 476.577 3.884 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1 57313702 LAHHTPUEOQILEV-UHFFFAOYSA-N 481.405 3.659 0 40 JHAB O=C(Nc1cccc(-c2nc(C3CC3)n[nH]2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 58344619 OSLCZCKMSOHICG-UHFFFAOYSA-N 451.552 3.776 0 40 JHAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccccc2Br)c1=O 67217862 ZUOUYVLBKJAPAC-UHFFFAOYSA-N 470.348 3.924 0 40 JHAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 73162592 ZBYVGPPXPDFDBE-UHFFFAOYSA-N 468.575 3.796 0 40 JHAB O=C(Nc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 89845672 YRQIRNJGDWBHIS-UHFFFAOYSA-N 453.539 3.585 0 40 JHAB COCCn1c(C(=O)NC2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc2ccccc21 95475795 ZPDZGELHHNRQPA-UHFFFAOYSA-N 451.567 3.699 0 40 JHAB Cn1c(=O)c2c(nc(Sc3nc4ccccc4s3)n2Cc2ccc(Cl)cc2)n(C)c1=O 96306473 SNZOFAKWGIJYCF-UHFFFAOYSA-N 469.979 3.896 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)ccc1OCC(=O)Nc1ccccc1C 106757986 JOUYGJLRXIMPEN-NDENLUEZSA-N 484.530 3.621 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)cc(Cl)c1 139117977 NTGCWJVMJLMVSN-HUUCEWRRSA-N 464.353 3.910 0 40 JHAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 216390657 JOOVLCOIGOBEFF-FQEVSTJZSA-N 454.552 3.999 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCNc2ccnc3cc(Cl)ccc23)ccc1OC 222925633 FSEWHWVAPHDXDU-UHFFFAOYSA-N 491.013 3.769 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 223866477 BQHIVFXQGOGRFV-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 224476349 CMMFWWICDSIWDQ-AWEZNQCLSA-N 475.061 3.873 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 224695624 VEUKFDQFSPLTKF-UHFFFAOYSA-N 462.612 3.734 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC 224897708 PVYQTBADKWURPK-UHFFFAOYSA-N 475.394 3.873 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225105138 COZXTIIBHCHKIT-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225414865 QDAOXYPUUJOLBK-MOPGFXCFSA-N 454.567 3.731 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)CCc1ccccc1 225884453 AASUJEBSGLBUCH-HXUWFJFHSA-N 458.624 3.940 0 40 JHAB COc1cc(CN(C)C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc(OC)c1OC 225978625 WPWIUTDYIOZYKR-UHFFFAOYSA-N 498.601 3.739 0 40 JHAB COc1ccccc1N1CCN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1 225985032 DAOVYZVNKZZTCV-UHFFFAOYSA-N 493.629 3.720 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644251 PJMDWFBVLPZOAQ-ANAFOTAVSA-N 462.546 3.750 0 40 JHAB CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CCN2C)cc1 257264972 LWUBIIXGHPUMNE-VWLOTQADSA-N 465.594 3.604 0 40 JHAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257318370 VNPVEKZDETUGJZ-QHCPKHFHSA-N 459.590 3.780 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccccc1C(F)F 408543203 NNHLTWSQAWUOMU-UHFFFAOYSA-N 472.521 3.542 0 40 JHAB COC(=O)c1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1 408627797 PXGKABHMYOYIOB-UHFFFAOYSA-N 456.907 3.941 0 40 JHAB CCn1c(S/C(=C\c2ccc3c(c2)OCO3)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408634739 XCAOZHDCCKTDBR-UWVJOHFNSA-N 455.492 3.929 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2c(C)cccc2C)C1 408664452 CACRKTLUBLHWLV-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@@H]1c1ccco1 408731397 KEANJFWPSMQCDH-XYMPBJBSSA-N 479.341 3.513 0 40 JHAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O 409324751 UXDIPXYQGFIKQD-UHFFFAOYSA-N 452.532 3.620 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccccn2)CCO1 585287568 YYSHTCTYALTOMJ-MHZLTWQESA-N 477.536 3.560 0 40 JHAB Cc1c(C(=O)N[C@](C)(CO)c2cccc(C(F)(F)F)c2)nnn1Cc1ccc(F)cc1F 1645865517 OZZLXNLOCRHIJK-HXUWFJFHSA-N 454.399 3.569 0 40 JHAB O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccccc2)CC1 2973772 CEMHQPKHFBOQRE-UHFFFAOYSA-N 487.423 3.951 0 40 JHAB CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)C3CCCCC3)c(C)c2)nc1N 6089633 AFYVRCQKXSYLDN-UHFFFAOYSA-N 471.583 3.794 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccn2)c(C)c1 6244184 LCEIGVLXWRWTNX-UHFFFAOYSA-N 451.592 3.557 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N(C)CC(=O)Nc2c(C)cccc2C)ccc1C 8694075 HWUUELPMHSIRRW-HXUWFJFHSA-N 488.654 3.540 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)Cc2ccco2)cc1C 8725822 DBJNMPJXBUTXDB-UHFFFAOYSA-N 483.590 3.563 0 40 JHAB Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 9110393 GXBCIZDIANSAON-UHFFFAOYSA-N 454.317 3.958 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 9190999 JKNMBXLVRSIXCT-HXUWFJFHSA-N 473.595 3.724 0 40 JHAB COc1ccc(OCc2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccccc2)cc1 9283638 GNUSLNWKIGWRNM-UHFFFAOYSA-N 472.530 3.710 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1 9335871 SSHAYQJUCQHDNV-UHFFFAOYSA-N 486.619 3.607 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12 9466362 FJOKMMQZAZJALJ-UHFFFAOYSA-N 491.525 3.553 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 9508796 LFMAAFDDXBVJBL-UHFFFAOYSA-N 451.401 3.603 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)ccc1Cl 9562361 WTXSMHQIVSYBJT-UHFFFAOYSA-N 496.976 3.601 0 40 JHAB CCCCCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 9646933 CGOUUZAWPAVGMP-UHFFFAOYSA-N 462.568 3.625 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)NC(=O)NCc1ccccc1 9662102 IIWJDLLTUGEIID-LJQANCHMSA-N 485.997 3.896 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1=O 9668509 LLVDGVFUXXBWIN-LJQANCHMSA-N 455.580 3.551 0 40 JHAB CN(CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccc2ccccc2c1 9669604 QKQPYALANNPHJS-HSZRJFAPSA-N 480.586 3.985 0 40 JHAB CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 9671086 HSHSCAAJYDYUNA-UHFFFAOYSA-N 481.549 3.792 0 40 JHAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N(C)Cc1ccccc1 9689959 BVVMUVBAQNFNLD-GOSISDBHSA-N 481.574 3.718 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccc(F)cc1 9712401 NYFGWAZJLKFMAP-UHFFFAOYSA-N 486.521 3.830 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1 9767731 NWZLHNIXDDWWAO-UHFFFAOYSA-N 494.013 3.672 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1 10037822 LADBKQNZAMBXRE-UHFFFAOYSA-N 495.601 3.674 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1OC 10058698 MMKXPZXMMOLBHK-UHFFFAOYSA-N 481.578 3.838 0 40 JHAB CCn1c(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)nnc1-c1ccc(Cl)cc1 11064440 ZLXVRTFIBOQNIR-LJQANCHMSA-N 470.982 3.837 0 40 JHAB Cc1ccc(Cl)c(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1Cl 11068350 LABYEYCCWNCHPH-AWEZNQCLSA-N 463.365 3.936 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2cc(F)ccc2OC)cc1OC 12371314 PKKFGXXGQKIFCL-UHFFFAOYSA-N 488.537 3.625 0 40 JHAB CCN(C(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1cccc2ccccc12 12876394 GBVDALMDNWLQGQ-SFHVURJKSA-N 495.601 3.544 0 40 JHAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 12899809 ZOSDIDOGKZURMJ-FQEVSTJZSA-N 452.363 3.669 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1C 12941567 LDMSNMMMVGWTHA-KRWDZBQOSA-N 451.470 3.880 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13030986 MVWQVKXUMZZHJG-VWLOTQADSA-N 456.550 3.763 0 40 JHAB Cc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 13071154 TWXAOWIHJWEULF-UHFFFAOYSA-N 495.567 3.763 0 40 JHAB Cc1cccc(Nc2nn(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(=S)s2)c1 13072029 KWEKFIPZMPGZBU-UHFFFAOYSA-N 479.628 3.829 0 40 JHAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2s1 13368094 XDVGXMDTPJLJBF-UHFFFAOYSA-N 470.938 3.963 0 40 JHAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(C)cc1C 13502814 WVNCXEKEXLDHCX-XMMPIXPASA-N 497.617 3.693 0 40 JHAB Cc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3C[C@H]3CCCO3)CC2)c1C 13504372 XIVZEWCHJKDWGQ-VWNXMTODSA-N 450.562 3.520 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2)no1 13505706 FEPZKMYTFIHPRL-BWKNWUBXSA-N 482.581 3.509 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 13585183 ZIGDRHUYFDNJNN-UHFFFAOYSA-N 493.629 3.543 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccccc1Br 13623486 HDIZILLFWYUWAQ-UHFFFAOYSA-N 456.318 3.666 0 40 JHAB 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O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ncc(Cl)cc1Cl 9631921 LAVYYAYPISSEKS-UHFFFAOYSA-N 470.268 3.985 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9664422 OWHDHQVCHUSJTC-UHFFFAOYSA-N 463.559 3.527 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 9670129 XEGOIQVRJGYRAB-UHFFFAOYSA-N 454.504 3.545 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3C(=O)c3ccccc3)CC2)cc1 9677965 JVUHNJSTSHLBHA-UHFFFAOYSA-N 478.570 3.509 0 40 JHAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)o1 9778336 PHSDVOPGGLENSW-WBVHZDCISA-N 491.566 3.661 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 9885267 CQMKRIOGIZEASQ-NRFANRHFSA-N 485.631 3.614 0 40 JHAB CC[C@H](Sc1nnc(CCC(=O)Nc2ccc(C)cc2)n1C)C(=O)Nc1nc(C)cs1 10158325 NSHSTRNHBVTZGV-INIZCTEOSA-N 458.613 3.969 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@H](C)C(=O)Nc3cccc(OC)c3)nc2c1 10438102 MNJDJJLARVGVAR-OAHLLOKOSA-N 469.563 3.967 0 40 JHAB C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 11867469 YOXYNZQFGQFACE-MWTRTKDXSA-N 473.481 3.745 0 40 JHAB biogenic O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 12489788 QCOXSHBCCKEPSM-QPPBQGQZSA-N 495.576 3.687 0 40 JHAB COc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1 12552581 HISBFCQNMIPHBC-UHFFFAOYSA-N 468.531 3.506 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC[C@@H](C)C3)cc2c1 12710976 ICJOGPUYDGBDQW-IQGLISFBSA-N 472.593 3.955 0 40 JHAB CNC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc1 12745361 CPHUIXHOHXOHJM-OAQYLSRUSA-N 473.573 3.719 0 40 JHAB CCOc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 12775694 MNMRVRNDYRICAL-KRWDZBQOSA-N 454.552 3.628 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)c1 12785327 LYEBJYYIECBYPJ-UHFFFAOYSA-N 480.512 3.879 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC(C)C 12888043 ALWBDCLBXYNIGT-SLCGYIOCSA-N 472.589 3.693 0 40 JHAB biogenic C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cc3cc(Cl)ccc3o2)C1=O 12925306 FOMAHRZDBVJDGF-QHCPKHFHSA-N 454.866 3.897 0 40 JHAB COC(=O)CNC(=O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc12 12985566 ZSAGHVZERNLWCO-UHFFFAOYSA-N 452.355 3.502 0 40 JHAB CC(C)NC(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nnc12 13085865 PHSUULYRGKLHID-UHFFFAOYSA-N 491.621 3.540 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1OCC 13668317 GKEZOSDNMPBMBF-QGZVFWFLSA-N 476.595 3.768 0 40 JHAB COc1cc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)ccc1OCC(=O)N1CCOCC1 14068515 ULWZCRKWTMJSGF-DEOSSOPVSA-N 498.626 3.844 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 14095410 BZPUXXZNCLOKMB-RUZDIDTESA-N 496.585 3.865 0 40 JHAB C[C@H](c1nnc(-c2ccc(F)cc2)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14125859 MLEQIOLDVRHKKA-MRXNPFEDSA-N 480.931 3.958 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Br)s2)NC(=O)N1c1ccccc1 14158137 RBZGAWPNCWFXRN-SFHVURJKSA-N 462.369 3.914 0 40 JHAB Cc1cccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c2ccccc2)c1 14370126 AUTUVPRZIGJSIM-UHFFFAOYSA-N 451.548 3.531 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 15546121 UAMQAIOQZDMZRR-XMMPIXPASA-N 473.577 3.708 0 40 JHAB COc1cc(C)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 15948845 RFBPBACIKFLTRF-UHFFFAOYSA-N 462.568 3.838 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 16188048 UXQSBNUFDIIAEW-UHFFFAOYSA-N 467.758 3.923 0 40 JHAB COc1cccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1 16960549 JDIZECXMERAMCW-UHFFFAOYSA-N 458.561 3.916 0 40 JHAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)NC(=O)Nc1ccc(Br)cc1 17308168 BMZMWFOJTFAETM-MRXNPFEDSA-N 452.374 3.840 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C[C@H]1C(=O)Nc1ccc(NC(C)=O)cc1 19819104 YBLGBBSSLMPFRJ-LJQANCHMSA-N 455.898 3.737 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cccc(C)c2)cc1 20234866 DZWPJIHISLYBRW-UHFFFAOYSA-N 463.603 3.848 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 20482227 HIIZGYVIMYFYOD-CABCVRRESA-N 454.976 3.698 0 40 JHAB O=C(Cc1cccc2ccccc12)N[C@H](O)C(Br)(Br)Br 21261093 PKBBPOKLBOPYHB-CYBMUJFWSA-N 465.967 3.655 0 40 JHAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 21634559 ATVZCRTVCLVUGU-IEBWSBKVSA-N 478.545 3.828 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3cccc(F)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786803 NBSAUSPTBPBYRU-IBGZPJMESA-N 458.511 3.709 0 40 JHAB COc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1OC 21882490 ZXQZOKYGNJMPFO-UHFFFAOYSA-N 455.580 3.562 0 40 JHAB CCn1cc(CN2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4c3c(C)nn4C)CC2)cn1 22714176 JJUXMBWNJPJJQI-UHFFFAOYSA-N 478.000 3.772 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CN4CCN(C/C=C/c5ccccc5)CC4)C3=O)ccc2c1 22804633 KIXVWRRVZDNOEP-PMSYUUNASA-N 484.600 3.904 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc5c(c4)C(=O)N(C)C5=O)c(=O)c23)cc1 24467584 XTFWJAWGRRHDJN-UHFFFAOYSA-N 472.526 3.688 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCO[C@@H](C)C2)sc(C(=O)Nc2ccc(C)cc2C)c1C 24528095 HGKPBXBMGFTJDF-INIZCTEOSA-N 473.595 3.762 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2ccnc(OC)c2)cc1 26004303 GEEZSDJVWSLBHD-XMMPIXPASA-N 472.545 3.873 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c4cccnc34)cc2)C[C@@H](C)O1 32666031 QFRMVVLLZQXWQL-IYBDPMFKSA-N 489.981 3.704 0 40 JHAB CNC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 32903266 YZWJROWKZNJZOJ-FZSIALSZSA-N 480.546 3.899 0 40 JHAB O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1)Nc1ccc(F)cc1 35395104 DPNUSPXLBFICMQ-DEDYPNTBSA-N 483.521 3.502 0 40 JHAB CCOc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 35447024 DFNHVNNKTYCGKI-UHFFFAOYSA-N 490.589 3.566 0 40 JHAB CC[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 36752406 IZEXWLTUHMZWTR-IJBPVIJFSA-N 464.603 3.571 0 40 JHAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 40011897 MHAFYYOERXHWCO-SJORKVTESA-N 476.624 3.746 0 40 JHAB Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5Cl)sc4n3)CC2)cc1 41077374 HDILIIVGVGGZFS-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB CCSc1ccccc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 44902906 RVNNFULKFQNLEL-UHFFFAOYSA-N 490.388 3.808 0 40 JHAB COc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)cc1OC 49421726 JSELYZXMFULZEP-UHFFFAOYSA-N 484.560 3.927 0 40 JHAB COc1ccc(-n2ncc(C(=O)NCc3cccc(CN4CCCCCC4)c3)c2C(F)(F)F)nn1 62613308 CEWDRHGVYMXJHM-UHFFFAOYSA-N 488.514 3.996 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(O)n2)cc1 64687512 HVOVWLOKUSVTHD-UHFFFAOYSA-N 465.535 3.772 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O 67205498 WKOJOFLDXRFPPK-UHFFFAOYSA-N 463.559 3.846 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NCCc1ccc(Cl)cc1 67218154 LFYJVGYFLNDXCS-UHFFFAOYSA-N 474.369 3.880 0 40 JHAB Cc1nnsc1C(=O)Nc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)s1 70634940 WWEPNKMFCUSWGA-UHFFFAOYSA-N 474.637 3.524 0 40 JHAB COc1ccc(-c2nc(C3CCN(S(=O)(=O)C(F)(F)F)CC3)cc3c2ncn3C)cc1 96155615 AMGQSQXPMFRZAH-UHFFFAOYSA-N 454.474 3.673 0 40 JHAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC(c3nc(-c4ccc(F)cc4)no3)CC1)C(=O)C2 100447846 UCOHSNXSBGLNLD-HXOBKFHXSA-N 461.559 3.780 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 102759185 NRTFNFICVDMJJL-DSNGMDLFSA-N 490.512 3.772 0 40 JHAB 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 222494021 VBUGPBVEQPTLFX-OGSLXCARSA-N 469.379 4.000 0 40 JHAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCOc2ccccc21 222779864 SAMCZBYKQGSMMA-UHFFFAOYSA-N 464.543 3.551 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)cc1OC 222928841 XVWMQJHKZJOBTK-HXUWFJFHSA-N 494.563 3.998 0 40 JHAB O=C(NCCOc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 223578106 HZTAXSFCHQJTLN-UHFFFAOYSA-N 456.539 3.575 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCOc1ccc(F)cc1 223784756 YXMIVWKHLVQGPA-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224211978 DTIDHGVRKZTPSD-RUZDIDTESA-N 499.677 3.936 0 40 JHAB COc1cccc(OCCNC(=O)CN2c3cc(C)cc(C)c3-c3ccccc3S2(=O)=O)c1 224559068 BNBFIXKEZYQSDT-UHFFFAOYSA-N 466.559 3.683 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224761899 PXNXSYFPNPZRKZ-UHFFFAOYSA-N 497.592 3.763 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl 224825208 RBPCXWFCNXHUDN-SFHVURJKSA-N 494.057 3.805 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(N4CCCCC4)cc3)C2)cc1 224960548 CNKFZSXDXLWWEE-LJQANCHMSA-N 457.596 3.725 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)cc1 225033610 XORRKKHAFVMSDF-UHFFFAOYSA-N 467.572 3.986 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(OC)cc1)S(C)(=O)=O 225171645 YOIXTMQTGHFTFN-SFHVURJKSA-N 477.608 3.836 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225184516 OVTSVHDZXVTQAW-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 225981357 WEEHUBICVZRRIA-UHFFFAOYSA-N 452.532 3.870 0 40 JHAB CN1C(=O)C2(CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC2)C[C@@H]1Cc1ccccc1 257255866 KJFFFULDVVTLGB-DEOSSOPVSA-N 477.649 3.904 0 40 JHAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(Cc1nccn3cccc13)C2 257267224 MGLFYPXPPWJZOQ-SFTDATJTSA-N 460.578 3.620 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3ccccc32)cc1 260844185 GKQADPQBHNHZIM-RUZDIDTESA-N 480.586 3.763 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cccc(C)c2C)cc1 260892841 DWTIOMQDSGICAB-NRFANRHFSA-N 480.586 3.763 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccccc3)C1)CC(C)(C)O2 260901811 OGMLQGDEUZHYAG-LAUBAEHRSA-N 458.580 3.515 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 260918021 SGUBZBRKMUPILV-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408593145 LQWWOFRLWCVWGR-AWEZNQCLSA-N 455.374 3.789 0 40 JHAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 408614375 BNGXFWYTJZUCSQ-OAQYLSRUSA-N 493.585 3.673 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c1 408614409 BXSMDRHRKUCZOI-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCC2 408618009 IQFJZHGNNNONPN-GFCCVEGCSA-N 471.000 3.860 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C2CCCCC2)cc1 408635915 JMYQLWFATQGRFK-UHFFFAOYSA-N 460.552 3.776 0 40 JHAB O=C(CCN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NCc1ccco1 408658184 NTUXTONEUUZZSO-URFUVCHWSA-N 495.362 3.879 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)c(OC)c1 408672428 WOAMZVLQCSBCTA-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 408702592 MSVVQAWPVPAZQP-UHFFFAOYSA-N 485.606 3.748 0 40 JHAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)c1 409060740 XJOCSRPCQRGZCY-NXTBZVMJSA-O 463.355 3.774 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCCC2 409125025 ISOKKVUXWCPVOC-CQSZACIVSA-N 480.608 3.605 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)Nc1ccc2c(c1)OCO2 409159346 ZLPNAPDNZOZSHP-OMCISZLKSA-N 479.283 3.992 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)O 409173729 QVLADECGBOIPSN-OVCLIPMQSA-N 451.262 3.953 0 40 JHAB CC(=O)N1CCCc2cc(NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)O5)CC3)ccc21 589726831 MDOOLRSMTJWELE-INIZCTEOSA-N 490.560 3.832 0 40 JHAB Cc1cc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c2c(C)nn(C)c2n1 643554893 POAOSSZDCQCSJK-UHFFFAOYSA-N 490.652 3.942 0 40 JHAB O=C(O)CCC(=O)N1CCOCCOc2ccc(-c3ccncc3)cc2Cc2cccc(c2)C1 643571575 GJUXTFWJMLRDGP-UHFFFAOYSA-N 460.530 3.942 0 40 JHAB COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 879734 VTODKUGZAZGQMG-IBGZPJMESA-N 453.564 3.923 0 40 JHAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(C(C)=O)c4)C3)n2)cc1OC 1362973 KZNLXZZSFAZUJP-SFHVURJKSA-N 471.535 3.525 0 40 JHAB CN=[S@](=O)(OCCN(C)CCO[S@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 1568680 KAYIOQLXZOCTSI-RNPORBBMSA-N 453.630 3.712 0 40 JHAB CSc1ccccc1-n1nnnc1SCSc1nnnn1-c1ccccc1SC 2124160 IHXAPEKOMAOEFU-UHFFFAOYSA-N 460.639 3.924 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccsc3)c(=O)n2[C@@H]1c1ccccc1 2183700 KFKAJNXYZPUCNE-HVQRGMKJSA-N 472.591 3.997 0 40 JHAB CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccc5c(c4)OCO5)cc2)N3)C1 2325417 XXMFWYRWOZKPIB-NRFANRHFSA-N 463.515 3.538 0 40 JHAB COc1ccc(OC)c(-n2c(SCC(C)C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 2618265 YPOSURMKGVOLGO-UHFFFAOYSA-N 476.624 3.950 0 40 JHAB COc1ccc(CCNC(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1OC 2974406 CRHSEHPSLPHNIQ-UHFFFAOYSA-N 499.589 3.724 0 40 JHAB COc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2F)N2CCCC2)cc1 3354871 XSRUKFSSWRWBJD-IBGZPJMESA-N 451.336 3.929 0 40 JHAB Cc1cc(I)ccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2 3436819 PPYUKEXMULECJG-XVNBXDOJSA-N 465.243 3.523 0 40 JHAB O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 3438781 RMPZMQQLHHKZPO-ONEGZZNKSA-N 494.194 3.895 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1 3447431 ULUQKUXRVYJEOQ-UYAOXDASSA-N 485.540 3.940 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C)cc1 3477697 AZCQCIDCJSSPFU-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCCn3ccnc3)n2)cc1 6240016 SUZVLKWWXMBWOO-UHFFFAOYSA-N 451.474 3.666 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 6550606 RMMJBQBJGCONKH-DEOSSOPVSA-N 476.556 3.988 0 40 JHAB aggregator CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1c(F)c(F)c(OC)c(F)c1F 8833281 BNIHFQOXWKLSTI-UHFFFAOYSA-N 499.515 3.956 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 8855797 ZILUISNQHHSRQL-DEOSSOPVSA-N 496.007 3.999 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1ccccc1 8915447 APINEEKRTLUYPC-CDFBVKQXSA-N 472.566 3.615 0 40 JHAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 8916569 PCCNYVOXIWKAKV-JOCHJYFZSA-N 454.504 3.583 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c1 9142254 GDRRDKWRCAMUPT-UHFFFAOYSA-N 466.592 3.755 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2F)cc1 9221431 RWALEQZCIDABLM-UHFFFAOYSA-N 499.564 3.505 0 40 JHAB CC(C)NC(=O)CN(C)CC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 9222466 JSYWACXTFGRILD-UHFFFAOYSA-N 450.402 3.995 0 40 JHAB COc1cc(Nc2cnn(C34C[C@@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc(OC)c1OC 9240412 HPQPLDZGEOZWRJ-GCLPNGJQSA-N 489.956 3.902 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 9443948 GLWYSIWDSFJKBC-UHFFFAOYSA-N 494.475 3.850 0 40 JHAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)Nc1ccc(Oc2ccccc2)cc1 9465797 LJSZSCUQBHRHSY-HNNXBMFYSA-N 459.549 3.570 0 40 JHAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9725731 DTMWLUGYJANFCM-AWEZNQCLSA-N 491.664 3.635 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O)c1ccc(-c2ccccc2)cc1 9798755 CWLILIALKXZOKY-XDBZFTIUSA-N 485.540 3.769 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 10042913 DQCRKDZJZHZZEB-UHFFFAOYSA-N 455.440 3.604 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(CCC(=O)Nc3ccc(C)cc3)n2C)cc1 10158328 ZJHDGUVDBVWFMJ-MRXNPFEDSA-N 453.568 3.823 0 40 JHAB C[C@H](Oc1ccccc1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 10215495 FXSQMZCCDAJSIZ-IBGZPJMESA-N 466.559 3.781 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)c(C)c1 10314579 BJFPFOSQKOPYBV-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)cc1 10433699 DNGFWWBUMXFUMU-UHFFFAOYSA-N 483.493 3.661 0 40 JHAB Cc1nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525376 HSPXKRRUSANUDO-LLVKDONJSA-N 496.420 3.881 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 11363411 FVEUPWQWSPMRPC-DNVCBOLYSA-N 466.563 3.653 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)n2C[C@H]2CCCO2)CC1 11747082 GNSAKFZIDYNSGL-AZUAARDMSA-N 455.628 3.763 0 40 JHAB COc1ccc(-c2cc(C(=O)NCc3ccccc3Cl)nn2[C@H]2CCS(=O)(=O)C2)cc1 11997013 GTWMEJBXAAELSN-KRWDZBQOSA-N 459.955 3.502 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)o1 12480014 PLNVTHVNRSAFAE-NRFANRHFSA-N 497.621 3.893 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(F)c(Cl)c1 12534755 MPVLIOAXBYAPNF-UHFFFAOYSA-N 455.939 3.713 0 40 JHAB C[C@@H](Sc1nccn1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12556728 HUMRPHGZOUXTTF-GOSISDBHSA-N 470.620 3.835 0 40 JHAB N=c1sc2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12598862 QKZCUVDHLYMXFI-UHFFFAOYSA-N 465.000 3.649 0 40 JHAB O=C([C@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 12742082 JCZLNFBMOQZKOK-RTWAWAEBSA-N 487.629 3.922 0 40 JHAB CNC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 12754051 JJZFJGZVRNRQCY-AREMUKBSSA-N 459.546 3.650 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1cccc(OC)c1 12888175 PRSHHZQEAOIMQF-YLANWXBJSA-N 495.645 3.891 0 40 JHAB biogenic O=C(Nc1ccc(I)cc1)c1sccc1S(=O)(=O)N1CCCCC1 12906840 LIJJRXKTCXDEBP-UHFFFAOYSA-N 476.361 3.780 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)ccc1Cl 12912210 TVMOEKAAPSQQDH-SFHVURJKSA-N 453.992 3.530 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1Cc1ccc(F)cc1 13117087 UKVWLAOLCBPDAM-AREMUKBSSA-N 461.493 3.705 0 40 JHAB O=C(NCC(=O)N(C[C@H]1CCCO1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1cccs1 13150845 KXNAXSSFWQSRDP-ZJSXRUAMSA-N 483.634 3.676 0 40 JHAB O=C(CSc1nnc(NCc2ccccc2)s1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13413052 QBXJPXQCCIBBCB-SFHVURJKSA-N 467.576 3.536 0 40 JHAB Cc1ccc([C@H](N[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 13988586 UHHMMTIJDGHBLL-CYFREDJKSA-N 499.658 3.784 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O 14075076 KPNXTPPYIZWTMF-HHHXNRCGSA-N 480.528 3.522 0 40 JHAB CC(C)OCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 14076494 PPOSUUSVHWKCLI-UHFFFAOYSA-N 481.412 3.521 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1Cl 15019821 UXNZIYQCPVLMSD-UHFFFAOYSA-N 480.015 3.648 0 40 JHAB Cc1ccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)cc1 15772012 RZXCDKHNVJEGOF-UHFFFAOYSA-N 490.541 3.711 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16037706 XQJHKJMQCLFBQZ-QUMGSSFMSA-N 494.503 3.822 0 40 JHAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCc4ccc(F)cc4)c3c2=O)cc1 16953787 YEAPZIJRIQMANR-UHFFFAOYSA-N 470.504 3.864 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)c1 17643129 VDXJPKPJHQENAE-QGZVFWFLSA-N 456.637 3.880 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)sc2C)cc1 19356915 JNPSLIWUSXUTQH-KRWDZBQOSA-N 496.614 3.927 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 20025109 SHTFACCBGDVRKR-KRWDZBQOSA-N 476.595 3.768 0 40 JHAB CC(C)Oc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 20106446 LNTCGIHZMDMNNP-UHFFFAOYSA-N 465.015 3.985 0 40 JHAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308922 OPOQXHPCPXWQRD-VWLOTQADSA-N 492.572 3.776 0 40 JHAB CC(C)(C)SCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20484795 MOWGTDVGJQBHDA-UHFFFAOYSA-N 477.490 3.639 0 40 JHAB COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 20492882 ZZCODCKHYGQJOK-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB O=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(Cc2ccccc2)CC1 20745476 GMNFBHKNEJAGJI-UHFFFAOYSA-N 480.012 3.624 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1 22185262 SCVJYOMSTFWWAJ-IBGZPJMESA-N 454.596 3.695 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1 22247625 QQDOZSNPYSKNPQ-NTKDMRAZSA-N 452.576 3.852 0 40 JHAB CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 22278774 PNVGMIFREFBDEA-UHFFFAOYSA-N 469.401 3.830 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698247 VHYAECCVIGIMMQ-HSZRJFAPSA-N 469.513 3.506 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)NC2CCN(C(=O)c3ccoc3)CC2)[C@@H]1c1ccccc1OC 22900921 DKIXHZFKLMUYTP-RDGATRHJSA-N 481.593 3.789 0 40 JHAB CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(Cl)cccc3s2)c1 22998274 JDYFXUIPYJNINC-UHFFFAOYSA-N 494.038 3.722 0 40 JHAB O[C@@H](COCCOc1ccc(Br)cc1)CN1CCN(c2cccc(Cl)c2)CC1 26780658 NRJNEBLIYDABAL-HXUWFJFHSA-N 469.807 3.681 0 40 JHAB O=C(CCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N1CCc2ccccc21 32871020 FTOYJZFILUTWGI-UHFFFAOYSA-N 498.630 3.983 0 40 JHAB CCC(CC)[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1 32915565 YEKZAFSBDZECQK-QHCPKHFHSA-N 460.596 3.623 0 40 JHAB CN1CCC(OC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)CC1 33005417 GSAZPAFAUWIQOP-UHFFFAOYSA-N 468.575 3.681 0 40 JHAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c(C)c1 33087700 UWGKTSFTCDPROY-UHFFFAOYSA-N 485.631 3.912 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)o1 33653943 SZADQCCHXFAYGY-VIZOYTHASA-N 496.291 3.529 0 40 JHAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)c(C)cc2[nH]c1=O 35313582 IKNQRYBJYQQURW-DEOSSOPVSA-N 481.618 3.631 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(Br)c3)CC2)cc1 35518808 VAQSBNUCYYYLBF-UHFFFAOYSA-N 480.428 3.518 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 38487565 XEEFLVVXQMCQEW-UHFFFAOYSA-N 485.587 3.548 0 40 JHAB CN1CCN(c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)cc2)CC1 39746116 GPKKCTLWUBGZSV-UHFFFAOYSA-N 486.544 3.770 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)CC(=O)Nc3cc(C)on3)[C@H]2c2cccs2)cc1 40013136 MQPPNMZUSNODAL-JTSKRJEESA-N 452.536 3.544 0 40 JHAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)CN(C)c1nc2ccccc2s1 40146626 WDIZLNLHSSNORJ-UHFFFAOYSA-N 450.486 3.683 0 40 JHAB NC(=O)[C@H]1CCCN1Cc1cccc(NC(=O)c2ccccc2OCCOc2ccccc2)c1 40157934 VAHKTSANIOKUSU-XMMPIXPASA-N 459.546 3.846 0 40 JHAB COc1ccc([C@@H]2[C@@H](C(=O)N=c3[nH]c4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1OC 40267953 USXLREMUOPJWKE-XZOQPEGZSA-N 456.502 3.551 0 40 JHAB COc1cccc(-c2ccc(=O)n(Cc3nc(-c4ccc(F)c(Br)c4)no3)n2)c1 44166093 AXLTTXCXQOLRKJ-UHFFFAOYSA-N 457.259 3.919 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1N1CCCC1=O 44885392 JMGCBNQERKVVSG-UHFFFAOYSA-N 471.579 3.685 0 40 JHAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nn(CN(Cc2ccc3ccccc3c2)C2CC2)c1=S 48354146 OJBJWYIMBNXZLV-SFHVURJKSA-N 456.637 3.704 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc3ccc(Sc4ccc(C)cc4)nn3c2=O)cc1Cl 49001651 JMPTWETUKQGOEY-UHFFFAOYSA-N 485.953 3.660 0 40 JHAB COc1cccc(-n2nnc(-c3nc(C)c(C(=O)N4CCN(c5ccccc5)CC4)s3)c2C)c1 49002354 XJBITLPQTAUJNU-UHFFFAOYSA-N 474.590 3.979 0 40 JHAB Cc1cccc(C(=O)N2CCSCC2)c1NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1 62628355 QLSIHKLELNYXQG-UHFFFAOYSA-N 484.603 3.975 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(C)cc(C)c3)Oc3ccccc32)cc1 64986239 NZJMHOGQODXWFS-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 89459783 FMUOWWIRUFFSKL-XYOKQWHBSA-N 460.552 3.539 0 40 JHAB COC(=O)COc1cc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)ccc1OC 96116809 XECVPFSJDSCIBF-MGPUTAFESA-N 475.567 3.753 0 40 JHAB Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(O)cc6)coc5c43)ccc21 96221123 NFWGLLUIHYUSIK-SFHVURJKSA-N 468.465 3.797 0 40 JHAB biogenic Cc1cccc(N2C(=O)C[C@@H](N(Cc3c(C)nn(C)c3C)C(=S)NCc3ccccc3)C2=O)c1 96288461 DYMFSLQVCOVCRQ-HSZRJFAPSA-N 475.618 3.554 0 40 JHAB CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 97943505 XJYRSWMHAMZYRP-HSZRJFAPSA-N 491.567 3.584 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2C)cc1 100821020 IWDOEBYEPBSWDZ-VHXPQNKSSA-N 489.619 3.578 0 40 JHAB Cc1cc(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)cc2oc(=O)ccc12 100906857 XTQVWDUZNAMOQA-JJZABJOQSA-N 495.531 3.671 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3cccc(F)c3)C2=O)o1 108047804 YIZJSBADSVDXTI-UNOMPAQXSA-N 480.448 3.886 0 40 JHAB Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(=O)[C@@H](C)n4cncn4)cc3)C2)c1 108115076 YPBITAJFALCNEP-RTBURBONSA-N 475.553 3.669 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222381047 JOPJAZHZMKLNGQ-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222728656 ODVZSWSKMRGYKE-FQEVSTJZSA-N 487.666 3.655 0 40 JHAB Cc1cc(C(=O)NCc2cccc(CN3CCOCC3)c2)ccc1NS(=O)(=O)c1ccccc1 224727694 COFMCUYBWVERIN-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225063469 MWGBJHBYUJMLMH-UHFFFAOYSA-N 468.000 3.747 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)ccc1OC 225285797 CUGYWDHIIKXSAL-RTWAWAEBSA-N 454.577 3.914 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225485906 FXIJYNSJOXDWSX-XMSQKQJNSA-N 494.057 3.683 0 40 JHAB Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 225555764 PEMVDJROUUPBRG-RTBURBONSA-N 465.015 3.941 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 226031240 PLBFJHOMYJPEPA-UHFFFAOYSA-N 482.602 3.828 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 226056367 KHDOMDMDQOODFJ-UHFFFAOYSA-N 455.374 3.588 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 245229910 IGDYNVPJCWRFIT-ZSTWQFLISA-N 456.564 3.699 0 40 JHAB COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(OC(C)C)c3)CC2)cc1 257235623 GYRJWYLYMPOFPY-NYMACZPPSA-N 498.620 3.970 0 40 JHAB O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccccc3F)N2C(=O)c2cc(O)nc(-c3ccccc3)n2)N1 257286691 PMOURUFQFGCTRH-WPYKKVEZSA-N 474.536 3.873 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 260795913 MTSYJTYJZPDGLK-GJZGRUSLSA-N 470.538 3.794 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccccc32)cc1 260842797 XIJPSBWWIJXNOD-AVRWGWEMSA-N 494.569 3.600 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261016081 VFYFIKSSJZWYKL-OAQYLSRUSA-N 487.666 3.873 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261041572 YQJSCIIJPHHUHI-GGAORHGYSA-N 487.666 3.792 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(C)c1 408596450 ZJKZRLPUZOCPLJ-RQZCQDPDSA-N 489.322 3.713 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)N1CCCC1 408601748 HAFOWQSQIZDQPU-UHFFFAOYSA-N 462.015 3.704 0 40 JHAB CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1 408616129 WINRKPHMIWBJEE-LJQANCHMSA-N 477.586 3.997 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1I 408616988 DOVZDAZILXXBLX-UHFFFAOYSA-N 488.347 3.629 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408660072 KSJQZCVFYKERIW-RAGBBULCSA-N 494.975 3.773 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1Cl 408663479 PTPWKNZGBCYRDZ-VUEDXXQZSA-N 452.894 3.671 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(C)cc3Br)o2)cc1OC 408714230 LSYPTQBTUDYYNC-UHFFFAOYSA-N 476.327 3.862 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 409065277 FNXJLNJYLYPRPS-MAANWLFQSA-O 478.956 3.682 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 409071055 ODGRUFJUNZCVFJ-SEKQKOPYSA-O 478.956 3.763 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)cc1 409128387 IGBJIHUAYHPRLK-LBPRGKRZSA-N 451.704 3.637 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c1OCC(=O)O 409357965 KUSLGFWDDDHMON-ODLFYWEKSA-N 484.530 3.841 0 40 JHAB NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2NC(=O)c2ccco2)cc1Cl 1135402673 JXCSCQMKZISPTL-UHFFFAOYSA-N 454.291 3.738 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1 911327 GZWWWFOMGJAHBW-QMHKHESXSA-N 462.529 3.532 0 40 JHAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1C 1255967 WDUMBJWZMRBETK-UHFFFAOYSA-N 462.575 3.986 0 40 JHAB COC(=O)c1cc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)oc1C 2640301 BJYXORCHNHAYGA-UHFFFAOYSA-N 455.916 3.560 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)NCc1ccccc1Cl 2657179 DBZIDGQXOUCFMT-JOCHJYFZSA-N 450.922 3.541 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccccc3c2=O)cc1 2693244 DZXHGPQWPRSKQS-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 3215606 XHOISEIIRUXFMA-INIZCTEOSA-N 450.516 3.865 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 3219206 KGHRGXMKUIMXRD-UHFFFAOYSA-N 458.580 3.593 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(Cl)c(C(F)(F)F)c1 3359139 VHWVGIXNBOVSGB-UHFFFAOYSA-N 468.906 3.622 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 3372652 XGOGPRVGNCXMPT-UHFFFAOYSA-N 490.585 3.789 0 40 JHAB COC[C@H](C)n1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc2ccccc2c1=O 3396415 LNKJKTFWXRELRW-LBPRGKRZSA-N 475.592 3.800 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC1CCCCC1 6193392 RTBXYJKHCXFXLL-UHFFFAOYSA-N 458.628 3.608 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)CC1 8810735 GAFDMFJFAOIPKE-UHFFFAOYSA-N 487.528 3.737 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1 9227449 PXTMBQCTQXRZQF-UHFFFAOYSA-N 450.988 3.988 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NCC(=O)Nc2ccc(OC)cc2)c1 9373226 YFLOIDAVKOFPRF-UHFFFAOYSA-N 469.563 3.970 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9412874 HDRZHTRNOXFAFY-RUZDIDTESA-N 459.458 3.613 0 40 JHAB CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 9463818 JFZHLXWAOZSGCX-NRFANRHFSA-N 469.559 3.951 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cc1ccccc1 9540357 LVOCSBLZDFHNHN-UHFFFAOYSA-N 450.560 3.859 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OC 9550399 PRKHDCIVUSINCK-SFHVURJKSA-N 496.589 3.698 0 40 JHAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9582582 HWRFJWIPOYEISE-UHFFFAOYSA-N 476.938 3.639 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2ccccc21 9723966 ZFZXZELSXHWGOT-XDQFEMHDSA-N 487.647 3.901 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cc1 9730157 PRARKELXJBEYKC-FQEVSTJZSA-N 455.540 3.869 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1 9737880 ISXUMHHVFXEKJW-UHFFFAOYSA-N 461.547 3.889 0 40 JHAB Cc1cccc(-n2c(SCC(=O)Nc3cc(C)nn3-c3ccccc3)nnc2N2CCOCC2)c1 9781430 RBLHGKOGMLTCHG-UHFFFAOYSA-N 489.605 3.637 0 40 JHAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N1CCN(c2ncccn2)CC1 9869456 XQRGKPJPWYEKKU-UHFFFAOYSA-N 457.563 3.604 0 40 JHAB CCn1c(SCc2ccc(-n3cccn3)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9873350 YWYMRFWAVDSGBZ-UHFFFAOYSA-N 483.619 3.555 0 40 JHAB COc1ccc(NC(SCCOc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973864 DJAIIUKYMNQNPY-UHFFFAOYSA-N 475.954 3.835 0 40 JHAB O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccccc1OC(=O)c1ccc2c(c1)OCO2 10042517 FKQUWVOVYUHFIQ-WQRHYEAKSA-N 458.382 3.887 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c1C 11208881 RNPXVVUZEKGMGL-UHFFFAOYSA-N 466.607 3.906 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(OC)cc1OC 12554618 CSWIOKMMVSIQFY-QFIPXVFZSA-N 470.547 3.748 0 40 JHAB CSc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12595084 KPZNPUPHUVZALQ-UHFFFAOYSA-N 455.605 3.507 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](N3CCOCC3)C[C@@H](c3ccc(F)cc3)N12 12603248 XYPFTBZGCMKASS-MNVNNWCQSA-N 463.553 3.984 0 40 JHAB biogenic,in-vitro CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12766945 RTGDAHDELPRASC-HXUWFJFHSA-N 464.397 3.533 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12797295 WLIPUTYDISAYLO-CQSZACIVSA-N 484.475 3.962 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)(C)C)cc32)cc1 12875221 BPFCBUZOJVAJQG-UHFFFAOYSA-N 453.539 3.756 0 40 JHAB CCOc1cc(Br)c(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1OCC 12915735 GGEZZAIWAWMRIU-JOCHJYFZSA-N 491.338 3.942 0 40 JHAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccccc1 13038867 IMLXZOQWWAWPMZ-UHFFFAOYSA-N 450.004 3.975 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(c5ccccc5)CC4)c23)C1 13040408 LIWGLRUJUAGSSE-LJQANCHMSA-N 463.651 3.975 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@H](C)c1ccc(F)c(F)c1 13096353 OIKFHZVBJZKWTP-MRXNPFEDSA-N 451.539 3.737 0 40 JHAB CN1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1O2 13112556 GYMOXNGPWHZETH-CQSZACIVSA-N 457.415 3.777 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 13114756 LJOWXQYPOHTMKH-SFHVURJKSA-N 499.662 3.812 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1)S(=O)(=O)c1ccccc1 13584993 GHCYPRIWVAPYSA-UHFFFAOYSA-N 467.547 3.878 0 40 JHAB COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCc3cccnc3)o2)cc1 13723598 BVLWACNGQOPJEJ-UHFFFAOYSA-N 479.514 3.961 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@@H](C)C1 13764232 VLTZVNFGOYQYFR-KRWDZBQOSA-N 480.565 3.511 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 13896164 OOVOOUUTSPROPD-UHFFFAOYSA-N 452.576 3.800 0 40 JHAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(OCc2cscn2)cc1 13986384 SNDQDJQQSPNVLY-UHFFFAOYSA-N 484.537 3.863 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@H]3CCCc4ccccc43)c12 14121866 VGCFEVFWYCXWOL-NQIIRXRSSA-N 464.591 3.784 0 40 JHAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14227956 OBZSBVMDMFLFAR-KRWDZBQOSA-N 470.495 3.650 0 40 JHAB CN(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(=O)(=O)c1ccc(Cl)cc1 14582628 ACJRPVNANUFHIT-UHFFFAOYSA-N 469.013 3.743 0 40 JHAB C/C=C/c1ccc(OC[C@@H](O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(OC)c1 15234598 ZUDJTWWDGUHVFN-NVFKUSHMSA-N 472.541 3.964 0 40 JHAB CC(C)COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 15317122 MWHLIPWPVYGTJK-UHFFFAOYSA-N 487.622 3.595 0 40 JHAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)CCC)CCC3)cc1 15781431 JOLYHVFMSQJINQ-UHFFFAOYSA-N 479.624 3.718 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(Cl)cc3F)c2c1 16045164 NRSPQWYZIXCUFS-UHFFFAOYSA-N 451.907 3.603 0 40 JHAB Cn1c(COc2ccc(C(C)(C)c3ccccc3)cc2)nnc1SCC(=O)N1CCOCC1 16323421 ZBOUAEWRKHUKPC-UHFFFAOYSA-N 466.607 3.671 0 40 JHAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c([S@](=O)c2ccccc2)n2c1CCC2 16943055 YJVDAMCJLHCYPR-YTTGMZPUSA-N 461.584 3.870 0 40 JHAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 17813070 KIBWOAXTIATSBY-UHFFFAOYSA-N 476.470 3.632 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)c2)cc1 18004027 LMHUNAKJOGFQNU-UHFFFAOYSA-N 497.573 3.605 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c3)CC2=O)cc1 18244855 BCXFVSZMSFHTDE-DKLXNKCPSA-N 488.540 3.890 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1nc2ccccc2c(=O)[nH]1 18271905 OSCBXHHXMIJGDQ-AWEZNQCLSA-N 467.478 3.781 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1 20021650 LZJHJRAIHAMXON-GOSISDBHSA-N 460.596 3.871 0 40 JHAB O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503625 HFPUXQLDLSQOIP-JTHBVZDNSA-N 484.600 3.999 0 40 JHAB biogenic,in-vitro CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)nc2)[C@@H]1c1ccccc1OC 21131717 MVGUFCGVNSPWCP-GJZUVCINSA-N 479.625 3.561 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 21209428 GWNYZLVWQQXVBQ-HSZRJFAPSA-N 459.506 3.769 0 40 JHAB CC[C@H](c1nnnn1C1CCCCC1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928460 QVBUJUIRAREGMS-RUZDIDTESA-N 493.656 3.614 0 40 JHAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23248893 GYMIIWFRTPCOAA-NRFANRHFSA-N 457.574 3.827 0 40 JHAB O=C(OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2[nH]ncc2c1 24983159 XUDVPSBJROXGBG-UHFFFAOYSA-N 454.530 3.654 0 40 JHAB O=C(NC1=NCCS1)c1cc(Br)cc(Br)c1I 27834333 TWSCOROOOQRRPG-UHFFFAOYSA-N 489.958 3.649 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c1C 32640331 KMCGPVUDTIATMY-RTBURBONSA-N 464.012 3.670 0 40 JHAB CN(C)CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2ccccc2c1=O 32747173 JNURWHDZKOWEHV-UHFFFAOYSA-N 466.485 3.588 0 40 JHAB CCCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc2cc(S(N)(=O)=O)ccc21 32788952 YAGGRCNDLKRUFS-UHFFFAOYSA-N 488.422 3.835 0 40 JHAB CCOc1ccccc1NC(=O)CN1C(C(=O)OC)=C(c2ccccc2)c2ccccc2S1(=O)=O 32984909 OYHYUIPVENUCFE-UHFFFAOYSA-N 492.553 3.661 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)ccc1=O)N1CCN(c2ccccc2F)CC1 33293224 ZQYCNRWHOLTOAN-UHFFFAOYSA-N 493.926 3.707 0 40 JHAB O=C(NCc1ccc(F)cc1Cl)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1 33301040 AMXALLNOESYWRY-UHFFFAOYSA-N 495.020 3.582 0 40 JHAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl 36575692 NRTCVGRJOWADGB-NVXWUHKLSA-N 457.383 3.668 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)NCCCN2CCCCCC2=O)[C@@H]1c1ccccc1OC 45819077 CXQITALUYCHKRJ-OFVILXPXSA-N 457.615 3.684 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1S(=O)(=O)N1CCOCC1 59298720 VWGUYZWKGOGNIY-GOSISDBHSA-N 476.595 3.554 0 40 JHAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 62288034 AGCFZXGNELJNTI-UHFFFAOYSA-N 489.601 3.916 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccc(F)cc3)c(=O)c21 64817361 FFBQFCPKHPDEKK-UHFFFAOYSA-N 457.575 3.650 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)c1 67205288 XRORLMWCSRTPCJ-UHFFFAOYSA-N 481.599 3.932 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)N[C@H](C)CCc3ccccc3)c2=O)c1C 67218441 OYPSGTXEWBGLID-GOSISDBHSA-N 461.587 3.968 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67689649 PNCMRLMLLDHGBB-NRFANRHFSA-N 475.376 3.597 0 40 JHAB O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3cccc4ccccc34)C3CCCC3)c2)CCN1 72235903 TTYZMQVZWAZUFL-UHFFFAOYSA-N 491.613 3.545 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c2ccccc21 84311376 ATWOQVQTKHWJQT-WOJBJXKFSA-N 470.525 3.913 0 40 JHAB O=C(COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1)NCCCN1CCCC1=O 89780939 FTMSXMVXEDRQME-QNGOZBTKSA-N 458.917 3.692 0 40 JHAB COc1ccccc1NC(=O)N1CCC(CNC(=O)C[C@@H](CC(=O)O)c2cccs2)CC1 90607350 WDYLDKOGZUDWEJ-KRWDZBQOSA-N 459.568 3.765 0 40 JHAB CC(=O)Nc1ccc(OC[C@H](O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117075 AYXDFWRNRNXBLS-JOCHJYFZSA-N 472.538 3.728 0 40 JHAB CCOc1cc(/C=C2/N=C(c3ccccc3Br)OC2=O)ccc1OCC(=O)N(C)C 96635167 IZMDYPYDHSCRNO-GZTJUZNOSA-N 473.323 3.659 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c(OC)c1 100204466 PEICCCXUSXMWKM-MDIGSRKNSA-N 452.894 3.532 0 40 JHAB CC(=O)N1CCc2ccccc2[C@H]1c1c(O)[nH]c(=S)n(-c2ccc(Br)cc2)c1=O 100915495 HYXJQCPALSORCJ-SFHVURJKSA-N 472.364 3.857 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)sc2cc(OC)ccc21 101105465 UTZROZCXDMSYLA-WCWDXBQESA-N 485.587 3.886 0 40 JHAB CCOC(=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 102529837 QATWKUKLSGMGPA-AJIIZAQNSA-N 456.498 3.673 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nnc1N1CCOCC1 108954903 ZRPTWVFNIZTGCU-MJCUULBUSA-N 469.655 3.834 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3CC)CC2=O)cc1 138726794 QFFUDJICIYRNDI-INIZCTEOSA-N 489.366 3.945 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1 147682151 HIAGVMCITPQADE-NRFANRHFSA-N 457.530 3.682 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223100849 CNTYCDVJNQRDFS-DEOSSOPVSA-N 487.666 3.657 0 40 JHAB COc1ccc(CN(C(C)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 223260725 KEHJXZBAECWCTH-XMMPIXPASA-N 460.530 3.700 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3cccc4ccccc34)CC2)cc1 223578024 BWKBVAQWDIAQJH-UHFFFAOYSA-N 452.576 3.744 0 40 JHAB Cc1ccccc1CN(c1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 223843225 ISGWYZYHMKLSJN-UHFFFAOYSA-N 452.576 3.908 0 40 JHAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C 224087737 IQVHSXMSJTUICQ-QFIPXVFZSA-N 499.677 3.588 0 40 JHAB COc1ccc(C(=O)NCc2ccc(F)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224786509 DAPDRTOBTCRDFG-UHFFFAOYSA-N 456.539 3.893 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-n1cnnc1 225037818 IGFPVJLENZQMIV-BJKOFHAPSA-N 472.622 3.878 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 225112385 NNVMUZXWEWJMCC-UHFFFAOYSA-N 468.000 3.921 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225144784 QRXBAZHOXQOJHI-RTBURBONSA-N 494.057 3.746 0 40 JHAB CC1CCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226011729 XQZJUZIFZOCNPF-UHFFFAOYSA-N 454.600 3.528 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4cccnc4)c4sc(=O)[nH]c4S[C@H]23)cc1 245234340 AGQDXFDGTHJSRZ-BYXVQRNISA-N 491.594 3.518 0 40 JHAB COc1cc(C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)ccc1OCc1ccccn1 257204762 AWEUTDRTMCGNFG-MHZLTWQESA-N 473.529 3.906 0 40 JHAB Cc1ccc(F)c(NC(=O)CN2CCC3(CC2)CN(S(=O)(=O)CC(C)C)CC(C)(C)C3)c1 257255662 KIJOCIFYYWHMSU-UHFFFAOYSA-N 467.651 3.873 0 40 JHAB O=C(CCc1ccccc1)N1C[C@@H]2CCCCN(C(=O)c3cccc(-c4cncnc4)n3)[C@@H]2C1 257336431 YOJGLQDGGOCJEH-SQJMNOBHSA-N 455.562 3.625 0 40 JHAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1 260922569 QAQIFVLOJOBSQI-VOQZNFBZSA-N 493.541 3.890 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408589448 HSWSMIFILYMBCE-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)C2CCCCC2)cc1OC 408614040 XNNKXIAXZQNTKT-UHFFFAOYSA-N 489.594 3.624 0 40 JHAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1 408625490 VJLGHOFEJTXZBJ-IBGZPJMESA-N 457.596 3.723 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408641147 KSGKTUGJUZNHGQ-ORYQWCPZSA-N 462.477 3.548 0 40 JHAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3)C(=O)[C@@H]2C1 408688749 XHXPMQGATLJGHJ-FGZHOGPDSA-N 470.529 3.582 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)o1 408963423 ZITJCEVXPGBFOY-ODLFYWEKSA-N 463.421 3.624 0 40 JHAB CCOc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408977855 FZLGKKWHZMLTRF-UHFFFAOYSA-N 468.575 3.966 0 40 JHAB COc1ccccc1C1=N/C(=C\c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)C(=O)O1 409011260 FWGNTWJZUPAQEE-ZHZULCJRSA-N 453.447 3.947 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC 409215697 DRCHLBQLMNGRJB-PFSWGADMSA-N 485.942 3.669 0 40 JHAB O=C(NC[C@@H](O)CN1CCc2ccccc2C1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501403398 DJJLLXDVWZPMNC-RSXGOPAZSA-N 487.579 3.635 0 40 JHAB CN(C[C@H]1OCCc2ccccc21)C(=O)c1cccc(C(=O)N(C)C[C@@H]2OCCc3ccccc32)n1 513349342 WYDWEIKIERYOHP-MKPDMIMOSA-N 485.584 3.854 0 40 JHAB C[C@@]1(c2ccc(CNC(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)cc2)NC(=O)NC1=O 522456979 UXNCSGVLMAJQKC-HOFKKMOUSA-N 454.530 3.599 0 40 JHAB CC(C)Cc1cc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)n(C)n1 643560417 QSOAEKALTNDKPT-MHZLTWQESA-N 466.626 3.763 0 40 JHAB C[C@]1(c2cccc(CNC(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)c2)NC(=O)NC1=O 1115953244 QIBVEVNRSISXKV-WNCULLNHSA-N 454.530 3.599 0 40 JHAB COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O 727835 MQUWOZZPEKFACD-LJQANCHMSA-N 475.339 3.919 0 40 JHAB biogenic,in-vitro O[C@H]1c2cc(Br)cc(Br)c2OCC1(CN1CCCC1)CN1CCCC1 1102036 BJBPAZVHXHHEHX-SFHVURJKSA-N 474.237 3.815 0 40 JHAB in-vitro CC[C@H](C)[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2152386 SYCBFDXELFTHCS-WNSKOXEYSA-N 451.519 3.995 0 40 JHAB biogenic COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC 2393369 FJHSDGISPUKBLU-UHFFFAOYSA-N 457.490 3.755 0 40 JHAB O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1 3240549 IZYUIVCCCKQMRH-QHCPKHFHSA-N 464.543 3.547 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)Cc2csc(C)n2)sc2c1CC[C@@H](C)C2 3301709 WHKVFURVDVMJAI-NEPJUHHUSA-N 450.582 3.927 0 40 JHAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 3445218 JSQAQLUBBYPHPF-UHFFFAOYSA-N 493.994 3.622 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2)CC1 4121787 CGOTXDMJEDDACJ-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1C 6442004 BRPQJTGNUPAYGX-SBJAYZTMSA-N 470.577 3.851 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 6461688 FVEMPGKBFLYTJI-ZMUHTPIZSA-N 489.380 3.724 0 40 JHAB CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 8430165 RUAUUXXHCBCVHW-HMAPJEAMSA-N 495.004 3.758 0 40 JHAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nnc1N1CCOCC1 8719357 XMUFCIUEXGJPLD-HNNXBMFYSA-N 458.975 3.580 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 8723567 CEXZSCYGWATNCM-JOCHJYFZSA-N 476.570 3.613 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)C(=O)N([C@H]3CCCC[C@H]3C)C2=O)c1 8848592 UGFLTWMKOOGMCG-UTKZUKDTSA-N 476.533 3.555 0 40 JHAB C[C@H](OC(=O)CCn1c(=O)oc2ccccc21)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 8939969 IZCDXGADBCFIKH-JTQLQIEISA-N 457.792 3.622 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)cc1 9118999 UZVMMWZWZPEVKH-UHFFFAOYSA-N 468.557 3.803 0 40 JHAB Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)nc2ccccc21 9156701 VHNZKJMVHHZTNR-RUZDIDTESA-N 498.608 3.933 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9223912 AISNHUABZFZMJP-UHFFFAOYSA-N 466.559 3.945 0 40 JHAB COc1cc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc(OC)c1OC 9340280 GIAGHADJOKNNLZ-UHFFFAOYSA-N 475.973 3.923 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9411052 ASHMJWHHXJSNIJ-SJORKVTESA-N 468.959 3.525 0 40 JHAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3cc(Br)ccc3Cl)cc12 9428170 SMWQOLOEEYXWDX-UHFFFAOYSA-N 465.731 3.934 0 40 JHAB CC(C)c1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2cnn(C(C)C)c2n1 9463479 PSHNPSQPTUOMBG-XNTDXEJSSA-N 481.622 3.894 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c1 9612456 BVPFZHCZHIOHMW-UHFFFAOYSA-N 488.484 3.720 0 40 JHAB CCn1c(CN2CCCSc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9671271 ZKGXXWUEDUQREY-UHFFFAOYSA-N 472.636 3.580 0 40 JHAB Cc1cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9908541 WLZAWFLWWOBACJ-OAHLLOKOSA-N 470.576 3.971 0 40 JHAB O=C(COc1ccc(Br)cc1)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 9972146 CPEALFVBHFHSGY-KRWDZBQOSA-N 472.788 3.697 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccc(C)cc1 10111154 SPEMVMLBWANTAA-UHFFFAOYSA-N 487.666 3.890 0 40 JHAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccccc1I 10119833 RQYWYSRTKCGUTJ-UHFFFAOYSA-N 477.287 3.718 0 40 JHAB COc1cc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc(OC)c1OC 10188498 RTWYVSZGZXLOOJ-UHFFFAOYSA-N 480.590 3.610 0 40 JHAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 10215897 KOKBSGCPTILTED-UHFFFAOYSA-N 495.388 3.517 0 40 JHAB NC(=O)[C@H]1CN(C(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)c2ccccc2O1 10377969 PIKICMZKSYBDAE-OAQYLSRUSA-N 471.542 3.745 0 40 JHAB CCOc1ccccc1Nc1nnc(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)s1 11282123 CFQBQVBEUJLFPP-SFHVURJKSA-N 484.603 3.899 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1 12477040 AAYOCJIEZXXOLS-FQEVSTJZSA-N 479.606 3.744 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cn3ccccc3n2)c1 12507075 MWFRLNGRPKXRLT-UHFFFAOYSA-N 455.584 3.607 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 12557314 LKXZXCUKPOWXBO-OAHLLOKOSA-N 460.007 3.991 0 40 JHAB Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C(N)=O)c(C)c1C 12596550 XSEWLAIULKGXES-UHFFFAOYSA-N 482.528 3.692 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1OC 12694739 SVISZYHPIZULTR-UHFFFAOYSA-N 472.881 3.743 0 40 JHAB C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12979729 JALNLQMZCCHMJW-QGZVFWFLSA-N 478.549 3.626 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 13041059 CPLFHBITQGROGI-UHFFFAOYSA-N 480.030 3.725 0 40 JHAB Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c1C 13078960 CKKZRCBWKSHBMS-UHFFFAOYSA-N 482.514 3.826 0 40 JHAB Cc1c(C)n(Cc2ccco2)c2ncnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)c12 13145622 BDAQSWVCLHDIGW-UHFFFAOYSA-N 487.969 3.845 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 13249506 FVQZWEDGULQVGS-CABCVRRESA-N 464.927 3.755 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccccc2)cc1 13648208 BRTLJPLGCLKCQH-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB C[C@@H]1c2ccsc2CCN1C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 14167805 ACBIKHYSRAAZAS-QRWLVFNGSA-N 482.631 3.930 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 14462520 RDPPTKHPMCQAKR-AWEZNQCLSA-N 493.632 3.515 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)sc2c1 14462543 WGOMGKRIZFDQJL-NFQTVLRUSA-N 487.647 3.846 0 40 JHAB CCOC(=O)CNc1ccc(Cl)cc1[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)OCC 16682809 JRYHWZLUTWVDJH-RUZDIDTESA-N 490.984 3.843 0 40 JHAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCCc4ccccc4)c3c2=O)cc1 16953784 ATHVUAIQLGSOGQ-UHFFFAOYSA-N 466.541 3.767 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC 19550919 SOWQJFNMQCJQRN-VWLOTQADSA-N 486.576 3.795 0 40 JHAB COc1cc(OC)c(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)cc1Cl 19627596 GPSPYSCEMKANRT-UHFFFAOYSA-N 482.002 3.850 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1OC 20018467 YRFNFUSUMHHLCG-OAHLLOKOSA-N 497.013 3.644 0 40 JHAB C[C@H]1C[C@@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 23188367 URMYENAACBXCMH-FZMZJTMJSA-N 456.351 3.505 0 40 JHAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 23935994 KMBLSGWDCYUAHH-UHFFFAOYSA-N 472.564 3.681 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1 24357654 VMEWKAVGXUFQSH-NOZRDPDXSA-N 499.523 3.706 0 40 JHAB COc1cc(C2SCCS2)ccc1OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24785135 VNACUJMDTAOBKT-CQSZACIVSA-N 459.545 3.861 0 40 JHAB COc1cc(CNC[C@H](c2ccco2)N2CCCCC2)cc(Br)c1OCC(=O)N(C)C 25355069 JSKDWZHIMOYJPN-LJQANCHMSA-N 494.430 3.835 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-n2cccc2)c(OC)c1 28047843 JCXFLTIZNKURGV-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 30859859 SWRVZDYMKYVSOK-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB Cc1nc(COc2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cs1 32197182 BQYBRMWKULKUDI-UHFFFAOYSA-N 451.548 3.717 0 40 JHAB O=C(CCSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(N2CCOCC2)cc1 32869417 HBJJOIJKNSBDNO-UHFFFAOYSA-N 490.585 3.995 0 40 JHAB COc1ccc(-c2csc3nc(C)nc(N4CCCC[C@@H]4CNS(C)(=O)=O)c23)cc1OC 32926965 CJFRKFLPXFTHKM-MRXNPFEDSA-N 476.624 3.592 0 40 JHAB Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 32999872 SQFWMDQOJJHCEK-UHFFFAOYSA-N 476.605 3.563 0 40 JHAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)cc1 33087695 PJLPFQFPZWXNPI-UHFFFAOYSA-N 471.604 3.603 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)n1 33686811 JULYELSGURJDSR-UHFFFAOYSA-N 493.994 3.980 0 40 JHAB COc1ccc(NC(=S)N[C@H](NC(=O)COc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 35168670 FJKAKLZBIMOXSP-KRWDZBQOSA-N 492.812 3.882 0 40 JHAB COc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)o3)n2)cc1OC 36358886 OYCAJXLUJVMPTD-UHFFFAOYSA-N 455.492 3.835 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(C(=O)COc3ccc(F)cc3Cl)C2)C1 48251325 WHIXRRKAKPHYPH-SJLPKXTDSA-N 497.995 3.612 0 40 JHAB CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)Cc2csc(NC(=O)c3ccccc3)n2)C1 48286266 GKUBFDVETNKHRH-INIZCTEOSA-N 458.584 3.701 0 40 JHAB O=C(NCCN1CCCCC1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421100 GKODCPRQGJKHFP-UHFFFAOYSA-N 483.613 3.609 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(C)cc3)Oc3cc(C)ccc32)cc1 64986398 YNELOYLEFRMJPP-DEOSSOPVSA-N 466.559 3.585 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)[C@H](C)C2)NC(=O)N[C@@H]1c1ccccc1OCC 67689728 RFGUNPMDPIDTOY-FQRUVTKNSA-N 492.620 3.776 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@H](C)C(=O)NCc1ccco1)CC2 80356030 WDNNDLSHEPTVIP-MZNJEOGPSA-N 463.534 3.659 0 40 JHAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)cc1 95947139 FEXCHKBHZTXYAA-HSZRJFAPSA-N 484.556 3.757 0 40 JHAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCc4ccncc4)cc32)n1 96156502 FBZNVISKWXUWRZ-QHCPKHFHSA-N 466.545 3.976 0 40 JHAB COc1cc(F)c(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)cc1OC 96794922 JVCNOXBQQCZWTN-UHFFFAOYSA-N 450.557 3.564 0 40 JHAB O=C1C[C@@H](N(O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2=O)C(=O)N1c1cccc2ccccc12 101029876 RXVUVDLRDRGXJC-DNQXCXABSA-N 479.492 3.648 0 40 JHAB O=c1nc2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2nc1Cc1ccccc1Cl 102466286 QZMLCWNOOLSYNR-LZYBPNLTSA-N 450.734 3.610 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)c(C)c1 104100958 AEWDXOCFAGWXFQ-ZJSPYRCASA-N 489.535 3.778 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 138768650 JISPPSBWYZRPKL-UHFFFAOYSA-N 456.495 3.551 0 40 JHAB Cc1ccc(CN(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 222895278 XVCLCHLXDSMQPY-UHFFFAOYSA-N 459.008 3.599 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222988127 SCWSFDDPCUYWBI-OAQYLSRUSA-N 495.645 3.794 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223103140 VFAUVLHTKWIOAX-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc(OC)c(I)c2)c1 223103261 LRTWAHQPSAPZQT-UHFFFAOYSA-N 459.349 3.903 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O 223148525 JKCOPCCUIZCSKS-QFIPXVFZSA-N 487.666 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cc4ccncc4)cc3)C2)cc1 224215990 JFPCQSLZPPCAHY-OAQYLSRUSA-N 465.575 3.720 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 224262003 BJMSKDWOCQQDEU-HXUWFJFHSA-N 494.373 3.922 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 229646676 YWZHPRQSLIDCNG-NDBXHCKUSA-N 479.492 3.569 0 40 JHAB Cc1n[nH]c(C)c1Cc1ccc(C(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc34)C2)cc1 257291022 QFGOGBHCCGNNBF-NDEPHWFRSA-N 484.604 3.664 0 40 JHAB O=C(c1cccc(-n2cnnc2)c1)N1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2 257335308 YJPLGNWPJUANIR-HSZRJFAPSA-N 451.914 3.942 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408644729 SVXXQDPJPZLYNR-COPCDDAFSA-N 458.514 3.663 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 408907467 OTQJAUWHDXYVGC-UHFFFAOYSA-N 473.576 3.863 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21 409127863 HVHAGTXZKCODOT-MTJSOVHGSA-N 467.522 3.780 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCc3ccccc3)[C@H]21 524730390 HMMOFQAFPYEWQQ-MHZLTWQESA-N 499.567 3.958 0 40 JHAB biogenic Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@@H]2O)c1 585273917 GIECOMBWMWHTJZ-UIOOFZCWSA-N 486.012 3.691 0 40 JHAB O=C1CC2(CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccc4ccccc4c3)CC2)N1 1117778247 PGZIGSUVYXMQNH-VWLOTQADSA-N 480.568 3.543 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COc3ccccn3)Cc3ccccc31)N2CC 2037940859 VQQADQIZXAADCA-PKTZIBPZSA-N 464.610 3.879 0 40 JHAB Cc1cc(NC(=O)CSc2nnc3n(CC(=O)N4[C@H](C)CCC[C@H]4C)c4ccccc4n23)no1 1325909 FASXZWDCGPRVEV-HUUCEWRRSA-N 481.582 3.501 0 40 JHAB O=C(OCC(=O)N1CCOCC1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2629941 FIHWVGUSHDMHHO-UHFFFAOYSA-N 455.308 3.680 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3311779 ZWLIEOOSTMOGLG-UHFFFAOYSA-N 499.552 3.941 0 40 JHAB COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)C(C)(C)C)c2)cc1Cl 3346798 VXMJEBYWFYLNSC-UHFFFAOYSA-N 469.943 3.930 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cccc(Cl)c1 3425848 SWFXNFVTSFRALF-UHFFFAOYSA-N 450.944 3.700 0 40 JHAB NC(=O)c1c(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 4208922 NWBWEUIQXAOPAY-UHFFFAOYSA-N 455.380 3.982 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 6822057 VVBQEWNWLUEGRB-NRFANRHFSA-N 495.605 3.735 0 40 JHAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]12 8452050 YYBVHJZYPBKAHM-KWAZRSOSSA-N 469.123 3.588 0 40 JHAB CCc1ccc(NC(=O)CN2C(C(=O)OC)=C(c3ccccc3)c3ccccc3S2(=O)=O)cc1 8592318 VUYRRHJTHUVEFJ-UHFFFAOYSA-N 476.554 3.824 0 40 JHAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)n2N)cc1 8724757 XFOBEQGQTSPLOM-UHFFFAOYSA-N 464.595 3.597 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)c1 8778963 NBUAJDWFMLMVEY-QGZVFWFLSA-N 495.557 3.731 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 8850170 YHICGWVYLRRNRB-AREMUKBSSA-N 491.569 3.910 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2c(F)cccc2Cl)C(=O)[C@]31C 8952771 XVDIAKCGOUAGKN-CANCMXDXSA-N 498.942 3.709 0 40 JHAB biogenic Cc1ccc(C)c(N2N=C(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CCC2=O)c1 9125621 PPNMUDWFPHIWQC-UHFFFAOYSA-N 468.579 3.600 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1F 9303218 YBASNYPYQFDMAA-UONOGXRCSA-N 485.541 3.776 0 40 JHAB O=C(COC(=O)c1cc(Cl)ccc1O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9440056 YMTBXAWYDIONHS-UHFFFAOYSA-N 487.361 3.669 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCn3ncc(=O)c4ccccc43)c2)c1 9467868 CFBYVDUCTRXHMW-UHFFFAOYSA-N 476.558 3.843 0 40 JHAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 9545213 WPLKMWJYYZWOCY-UHFFFAOYSA-N 476.562 3.910 0 40 JHAB CN(CC(=O)N1CCN(C(=O)c2ccco2)CC1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 9593276 CUKNMGIIOWPDOL-UHFFFAOYSA-N 483.572 3.549 0 40 JHAB CC1=NN(Cc2cccc(Cl)c2)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1 9707512 WOPHRNVWDALCRO-UHFFFAOYSA-N 483.359 3.648 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCCO2 9740665 GSWKHKMWEGXQDR-UHFFFAOYSA-N 476.938 3.924 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1 9746019 FZTRAUYPGSTJOF-QHCPKHFHSA-N 489.682 3.668 0 40 JHAB COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cccc(OC)c2OC)c(OC)cc1Cl 9905550 BMNYIXVJWDYBPH-HXUWFJFHSA-N 485.928 3.894 0 40 JHAB O=C(CSc1nc2ccccc2s1)NCc1ccc(S(=O)(=O)N2CCCC2)s1 9992032 LGBYGDUCABLAAK-UHFFFAOYSA-N 453.636 3.551 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NC(=O)NCc1ccccc1 10022712 XFTZLUTYHFHPAJ-UHFFFAOYSA-N 458.543 3.563 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)CC1 10326163 SOXCWIVIQNAFJQ-FQEVSTJZSA-N 491.613 3.798 0 40 JHAB COc1cc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)ccc1OC(C)C 10543758 FRUSOMZSMIRYOA-UHFFFAOYSA-N 490.622 3.842 0 40 JHAB COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2cccc(Cl)c2)cc(OC)c1OC 12361842 AGQKVDHGMUGGGE-OAQYLSRUSA-N 462.955 3.961 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1 12472993 ZFVSWEGJOAYWIK-LJQANCHMSA-N 483.569 3.575 0 40 JHAB Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccco2)c1 12479924 JAOMEQBNKRLCHC-HXUWFJFHSA-N 483.594 3.584 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12551080 OWALNVZFVVGJMJ-UHFFFAOYSA-N 497.646 3.719 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 12566893 MSXZLGKICVERJP-HSZRJFAPSA-N 494.020 3.844 0 40 JHAB CC(C)CN(Cn1nc(-c2cccc(Br)c2)oc1=S)[C@H]1CCS(=O)(=O)C1 12764741 NMMAUCZLVHKISF-HNNXBMFYSA-N 460.419 3.738 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3ccc(F)cc3)n1C[C@H]1CCCO1)OCO2 12767585 FSRNTUJULHPCRL-QGZVFWFLSA-N 498.536 3.925 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)N2CCCCC2)cc1 12788200 YMZZIUJESOMCJB-JOCHJYFZSA-N 480.030 3.556 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1F 12870948 PVCVAVWGQKLURT-UHFFFAOYSA-N 478.977 3.777 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)Nc2nccs2)cc1 12892249 NPFJTNGSXAFDDJ-QHCPKHFHSA-N 496.589 3.855 0 40 JHAB biogenic Cc1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 12915580 RXWKGLQUWCKYEA-MRXNPFEDSA-N 475.578 3.592 0 40 JHAB Cc1ccc(-c2n[nH]c(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)c3)n2)cc1 13006752 XAKXDMRWWASGJU-CALCHBBNSA-N 453.568 3.699 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12 13123594 RINLZTLPHNYQHV-UHFFFAOYSA-N 465.535 3.575 0 40 JHAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 13163893 QIBPENKJJYTARJ-REWPJTCUSA-N 455.486 3.699 0 40 JHAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 15657268 FDNUBPUDVDDTHW-HUUCEWRRSA-N 452.960 3.789 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1 15967621 PNXBTSJDAGGTCW-KYALDGGBSA-N 485.971 3.546 0 40 JHAB biogenic COc1ccc(C(=O)[C@@H]2C(c3cc(OC)ccc3OC)=NO[C@@]23C(=O)Nc2ccccc23)c(OC)c1 15971698 VKJZTWPJXUCLAB-WNCULLNHSA-N 488.496 3.802 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(N3CCCC3)c(C)c2)C(C)C)c1 16627575 APGWVRGBBKZCRK-VWLOTQADSA-N 497.592 3.549 0 40 JHAB C[C@@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)N1CCN(c2ccccc2)CC1 17108081 KZZQMGQYRXMLDK-GOSISDBHSA-N 450.564 3.649 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2ccc3c(c2)OCO3)N(C)S(=O)(=O)c2ccccc2)cc1 19936065 ZQGOALPXBIKKOG-OAQYLSRUSA-N 468.531 3.815 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 20459221 QURDBUUQHOMYDF-UHFFFAOYSA-N 468.575 3.747 0 40 JHAB Cc1ccccc1[C@H](NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1)c1ccccc1 20492750 NRCOOFVNPQXQRR-RUZDIDTESA-N 452.576 3.671 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 20609311 CCSWKVMEAMBNKB-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)Nc1ccc(F)cc1 21005401 RTTKGCOQBMLWBD-UHFFFAOYSA-N 467.566 3.893 0 40 JHAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)Nc1ccccc1 21129891 UYKGIJKULMHWMC-OAHLLOKOSA-N 484.496 3.677 0 40 JHAB O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(=O)n(CCOc2ccccc2)n1 21142554 VNVJJMGSKQFNIB-UHFFFAOYSA-N 460.515 3.888 0 40 JHAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 22021092 ALPBXFBCODLMGF-INIZCTEOSA-N 450.491 3.881 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCCCC4)c4ccccc4n3)CC2)cc1 22053245 QWHGAYIIIDITEG-HXUWFJFHSA-N 495.649 3.696 0 40 JHAB CCCC(=O)Nc1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(C(C)=O)c1 22141684 ANTSDQDSMGFKNT-UHFFFAOYSA-N 454.523 3.609 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 22350792 MTRGHKZMBNDSLS-UHFFFAOYSA-N 455.511 3.614 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1nc3ccc(OC)cc3s1)n2CC(C)C 22369042 UHKHRQCZHLRQIX-UHFFFAOYSA-N 498.609 3.532 0 40 JHAB COc1ccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCCC4)nc3c2=O)c(OC)c1 23108812 CNIGPERWQYSAIK-UHFFFAOYSA-N 497.602 3.838 0 40 JHAB O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609970 QTAWJXMCVRLDFT-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613169 UEGHSFCTGSYXJH-UHFFFAOYSA-N 475.586 3.535 0 40 JHAB CC(=O)Nc1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)cc1 25339744 LJNHXGYFSYLAOL-UHFFFAOYSA-N 455.511 3.823 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2coc(-c3ccccc3)n2)c1 26759294 SNFXMBRJGNMZJK-UHFFFAOYSA-N 455.536 3.549 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1 32073853 WQANGIJAHHRVMA-DRUWVYPFSA-N 461.518 3.828 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)c2ccccc12 32590665 JWUUNHGGYIEUPT-UHFFFAOYSA-N 456.520 3.632 0 40 JHAB CN(C(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21)c1ccccc1 32615557 XNCKLZIRKABNAG-UHFFFAOYSA-N 451.577 3.845 0 40 JHAB CCc1cccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 32747282 WQMGOIWJLICUQB-KRWDZBQOSA-N 480.634 3.616 0 40 JHAB O=C(NCCSCc1cccs1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 32802077 XDDXYEBHIRRCSB-UHFFFAOYSA-N 493.598 3.716 0 40 JHAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(N2CCCS2(=O)=O)cc1 32860348 FSFGIJLYIOKTTQ-UHFFFAOYSA-N 462.524 3.758 0 40 JHAB COc1ccccc1-c1cc(COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)on1 32865959 ZUWJVDKNSYSJER-IAGOWNOFSA-N 486.546 3.505 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3coc(-c4cccs4)n3)c2)C[C@@H](C)O1 32876705 WBVCQNKELYJLIH-HUUCEWRRSA-N 462.549 3.558 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1 32966570 HKSOBVNFLYSLEN-UHFFFAOYSA-N 467.831 3.723 0 40 JHAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 34702695 NQVVZDPDMNXMFA-AWEZNQCLSA-N 450.008 3.983 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 34783181 SRAJBGDGYOOTRL-JOCHJYFZSA-N 489.519 3.790 0 40 JHAB aggregator O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1 40149392 LQFUQNXPEOKDOO-OAHLLOKOSA-N 478.354 3.828 0 40 JHAB CC(C)Oc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 44949090 ZHFYJTLFAXXZQG-UHFFFAOYSA-N 465.015 3.985 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(N3CCCC3)n2C2CC2)c1 48325908 BHMHUGRZPPONRL-LJQANCHMSA-N 457.600 3.686 0 40 JHAB C[C@H]1CN([C@@H](CNC(=O)c2ccc(N3CCOC3=O)cc2)c2c(F)cccc2Cl)CCO1 58133345 AUGLPAIBQCVYRV-YWZLYKJASA-N 461.921 3.628 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205117 HMVMYOMDYVRKBZ-XMMPIXPASA-N 483.012 3.950 0 40 JHAB Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c(Cl)c1 67208240 FMYGGKITZWLKDQ-UHFFFAOYSA-N 472.730 3.921 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 67673773 KETRLBOBHFUUFY-UHFFFAOYSA-N 477.876 3.793 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1 89453921 STJLKRXSLBKYBJ-UHFFFAOYSA-N 476.457 3.570 0 40 JHAB Cc1cnc(CNC(=O)c2ccc3c(c2)[C@@H](c2ncn(C(C)C)n2)CN3C(=O)c2ccccc2)cn1 96156504 BMQIRDCXAOQGTJ-QHCPKHFHSA-N 481.560 3.680 0 40 JHAB CC(=O)N[C@@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)c1ccccc1 96594290 AJACSAIMBDJKPT-XAJRUKRBSA-N 471.966 3.760 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2 98063932 HWEFYAQNJGOSTJ-HXUWFJFHSA-N 498.576 3.920 0 40 JHAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1c(Cl)c(Cl)cc(Cl)c1Cl 102124999 HVHOEFJFQLEWRG-MQXWNXJFSA-N 492.142 3.589 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccccc3)c3nccn3C)c2)C1 104715421 IZOVMUWKANJDID-DNVFCKCGSA-N 466.607 3.606 0 40 JHAB Cc1cc2ncc(C(=O)Nc3ccc(S(=O)(=O)N[C@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)cc3)c(C)n2n1 104888024 WYXSHSVQKAQAMF-NKMKZGIRSA-N 467.595 3.701 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 113560847 DSQVZRMIUYRHPT-FYCOFBDGSA-N 465.314 3.997 0 40 JHAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218670891 QKKZJRGUJBBEID-LQWHRVPQSA-N 454.951 3.641 0 40 JHAB C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 219848701 BXPJPICORRAXTC-AWEZNQCLSA-N 458.909 3.760 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222543024 MYBVWXBZRLFJQO-NTKDMRAZSA-N 493.604 3.794 0 40 JHAB COC(=O)c1cn(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c2ccccc12 222615279 JULYXIAQOMGBLV-UHFFFAOYSA-N 458.561 3.623 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222659182 NOVBSFRZHSJSNE-GJZGRUSLSA-N 481.412 3.883 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223099788 SPPXYGQOWKWKFK-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1 223509034 LFLDZCXRGQOGID-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223893220 SSWOMJPWTJVBER-SFHVURJKSA-N 479.552 3.678 0 40 JHAB COC(=O)CSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)s1 223990778 CLEIGIQSCAAQFV-UHFFFAOYSA-N 498.995 3.510 0 40 JHAB CCCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 224104184 SZCUMZNZOUTFHO-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB CN(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(=O)(=O)c1ccc(Cl)cc1 224574810 ZBKFBLFABJOTSK-UHFFFAOYSA-N 457.364 3.771 0 40 JHAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224626859 AUFIGIODXCIUEL-HSZRJFAPSA-N 487.666 3.527 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1c(F)cccc1F 224889272 XUWYQINWFPITFP-UHFFFAOYSA-N 478.492 3.879 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225091066 OTZDDZAFRDTIRT-DSNGMDLFSA-N 493.648 3.892 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O 225146199 VSDMASCOJHXJCI-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3cccc(OC(C)C)c3)CC2)cc1 225498978 KYMFOBUUUOKBGC-UHFFFAOYSA-N 474.623 3.632 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225934031 BIKOLGAJWMIOEG-INIZCTEOSA-N 461.035 3.832 0 40 JHAB CS(=O)(=O)N[C@H](CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 225947200 MJCKXLZNLCTUDD-RUZDIDTESA-N 495.620 3.740 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](CCSC)(C(=O)OC)N[C@H]3c2ccccc2C)cc1 245229892 IBZBIEOVNWOVDH-MSZDEVHKSA-N 482.602 3.509 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NC[C@@H](C)c1ccccc1)O2 260841684 BNNSGIMAJLAIGG-NTKDMRAZSA-N 450.560 3.871 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1 408601964 COCYRLUDIWLHBM-QGZVFWFLSA-N 462.568 3.656 0 40 JHAB COc1ccc(C(=O)N2CCN([C@@H](CCC(=O)O)c3ccc(F)cc3)CC2)cc1Br 408606447 HYEYHFUSTMUVFG-IBGZPJMESA-N 479.346 3.961 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2cc(Cl)cc(Cl)c2)cc1 408631016 ZDFMVCLKLABTPR-UHFFFAOYSA-N 481.405 3.900 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O 409048606 SQKOYTIBLITRIF-XDHOZWIPSA-N 454.504 3.612 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Br)cc1 409196308 VTLMDJGMXPGCQU-UHFFFAOYSA-N 475.364 3.945 0 40 JHAB COc1ccc(C)cc1C1(CNC(=O)C[C@@H](NC(C)=O)c2c(F)cccc2F)CCOCC1 589326558 LSXDRDRRAKFKAA-OAQYLSRUSA-N 460.521 3.714 0 40 JHAB CC(C)N1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccccc3)CCO2)C1=O 643556112 HAJWFQZIPOIJDG-MUUNZHRXSA-N 480.605 3.705 0 40 JHAB Cc1c(CCC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)cnn1C 643561503 PMAGRTFZMPNZIH-MHZLTWQESA-N 466.626 3.534 0 40 JHAB O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(CCCc1ccccc1)CC2 643566852 ZMVJQBZOEGQUPS-UHFFFAOYSA-N 473.621 3.982 0 40 JHAB O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)N1CCCC1 2037949551 YMXQDKBNBBLILO-UHFFFAOYSA-N 464.606 3.903 0 40 JHAB CCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1 887082 BFBIOLBSYJGEMD-UHFFFAOYSA-N 450.560 3.866 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1 930173 YFCBXWBAKZYUAZ-OFNKIYASSA-N 476.581 3.942 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(Cl)c(C)c3)CC2)ccc1Cl 1794458 RWOBAUGSJPJPST-UHFFFAOYSA-N 477.435 3.696 0 40 JHAB Cc1cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)c(C)n1C 2618359 FQKQFXRGRBALSU-UHFFFAOYSA-N 474.608 3.842 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3339913 BNOFICUNJOHYRS-IBGZPJMESA-N 487.356 3.893 0 40 JHAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1 3414403 QYXFPMQOIAWUNX-UHFFFAOYSA-N 487.803 3.648 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1 3439066 OJRUGNIHCGNHLG-RUZDIDTESA-N 489.597 3.677 0 40 JHAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(CC)cc1 6481502 UKDAGLBFTFZQGD-GOSISDBHSA-N 471.627 3.651 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccc2ccccc12 8424864 FHBJJFCRIGPXDI-ZDGAQAAHSA-N 498.560 3.680 0 40 JHAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)cc1 8903379 CWEPNHKFCAQKKK-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1 8964714 POONDKLWNWJHGN-RDGATRHJSA-N 473.964 3.793 0 40 JHAB biogenic Cc1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1 9260394 CYUAFKVPGDHEJW-ZHACJKMWSA-N 455.971 3.837 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)C1=O 9336177 IAXXPNBCQLNVDW-SANMLTNESA-N 453.502 3.614 0 40 JHAB Cc1ccc2nc(NC(=O)CSc3nnc(Cn4c(=O)sc5ccccc54)n3C)sc2c1 9413192 FRDMQEPHSBHEQQ-UHFFFAOYSA-N 482.616 3.889 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9424303 MGSRZZZNMSSJNF-FIXSFTCYSA-N 488.496 3.762 0 40 JHAB COc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1S(=O)(=O)NC1CCCC1 9460369 ZQGNIVSTCVECST-UHFFFAOYSA-N 468.575 3.878 0 40 JHAB Cc1ccc2nc3c(cc(C(=O)N4CCN(c5ccccc5)CC4)n3Cc3ccccc3)c(=O)n2c1 9488516 RMRHQAJVUDGAFC-UHFFFAOYSA-N 477.568 3.968 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c1 9539504 MBTPFMJREUGMNZ-UHFFFAOYSA-N 470.975 3.578 0 40 JHAB Cc1cc(SCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)cc1Br 9562184 WSVKPSLTPQSYQU-UHFFFAOYSA-N 464.337 3.915 0 40 JHAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCCO2 9578957 BFLOTAOOAPOBGQ-UHFFFAOYSA-N 470.522 3.817 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCS(=O)(=O)c1ccc(F)cc1 9712383 RZLQEEUCWFUGSD-UHFFFAOYSA-N 486.521 3.898 0 40 JHAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9742732 XBMDIOGDVAWGEG-HSZRJFAPSA-N 459.612 3.810 0 40 JHAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9757802 XMQMYEYUWUSCEU-FQEVSTJZSA-N 451.951 3.646 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2nc(-c3ccccc3)oc2C)NC(=O)N[C@H]1c1ccc(OC)cc1 10021932 PHTHBSZUCAFPDV-QFIPXVFZSA-N 491.500 3.687 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1C 10301642 HEDBOLBLHNEARA-UHFFFAOYSA-N 496.585 3.995 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1C(F)(F)F 12592130 WFIUEWZCUGPKIJ-UHFFFAOYSA-N 497.539 3.969 0 40 JHAB COc1cc(C(=O)N2CCN(c3ncccn3)CC2)cc(Br)c1OCc1ccccc1 12693929 AEZMMPKEKKLDRE-UHFFFAOYSA-N 483.366 3.789 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 12697625 WEPXBNSSMRWKRP-UHFFFAOYSA-N 452.580 3.710 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)C2CC2)CC1)c1ccc(Cl)cc1Cl 12785523 BKRRTJXYKQKRQU-QFIPXVFZSA-N 488.415 3.852 0 40 JHAB CC(=O)c1ccc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(F)c1 12799182 MRYAIHZSAAJHFE-UHFFFAOYSA-N 450.557 3.934 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)NC3CCCCC3)n2)cc1 12845298 BAXSAOIGSDFLOS-UHFFFAOYSA-N 471.501 3.784 0 40 JHAB COc1cccc(-n2c(SCC(=O)NCCOc3ccccc3OC)nc3ccccc3c2=O)c1 12892997 NBXCJNOAPRAFGZ-UHFFFAOYSA-N 491.569 3.690 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(C)c(Cl)cc3OC)CC2)cc1 13038837 LRZWGSGXFMDIEY-UHFFFAOYSA-N 480.030 3.555 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13506291 YDHIPQBJTARSKP-HSZRJFAPSA-N 480.565 3.845 0 40 JHAB N=C(Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1C(F)(F)F 13634121 AOVWMEPXIWZOQB-UHFFFAOYSA-N 487.471 3.515 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1ccc(Cl)c(C(F)(F)F)c1 13669882 WFMLMJZRODOIMT-UHFFFAOYSA-N 469.957 3.507 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N=c4[nH]c5ccccc5[nH]4)cc3s2)cc1 13689926 FGHAXUQVDRCVEB-UHFFFAOYSA-N 479.543 3.656 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cc(C)ccc3OC)CC2=O)cc1 13941726 XQLHDBYIHOLFPU-LJQANCHMSA-N 487.622 3.806 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(c2nc3ccccc3o2)CC1 14248142 ROMSWXWFOZQMIG-IBGZPJMESA-N 491.610 3.773 0 40 JHAB COc1ccc(O)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 14270421 ZJPMKDDRBLDXEF-UHFFFAOYSA-N 462.696 3.786 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 14399554 QRWLZMXVRHWNKE-YRNVUSSQSA-N 469.651 3.707 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4Br)cc3)nc2s1 15771332 XGNMFRKRGFUGIQ-UHFFFAOYSA-N 499.346 3.831 0 40 JHAB COc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)cc2)c1 15771500 JCVXWSJXJPLENK-UHFFFAOYSA-N 478.530 3.892 0 40 JHAB CCOC(=O)[C@@H]1CCCN([C@@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)C1 16690076 XNQYVTZEMHAZQJ-APWZRJJASA-N 458.584 3.822 0 40 JHAB O=C(NCCSCc1ccco1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 18076029 RAHFDPOSSOOQCJ-UHFFFAOYSA-N 451.386 3.944 0 40 JHAB CCN(c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1ccccc1 19937931 OVIZCOGUAWOVBA-UHFFFAOYSA-N 497.592 3.769 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1OC)Cc1cc2cc(C)c(C)cc2[nH]c1=O 20109407 LTYYCDZMIMBRIH-DEOSSOPVSA-N 490.608 3.940 0 40 JHAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)CC1 20493430 TXVILWIJWRBPNK-UHFFFAOYSA-N 465.579 3.762 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12 20675361 HAXGFUPPCQZHSK-SFTDATJTSA-N 481.549 3.978 0 40 JHAB O=C(Nc1nc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C1CC1 20830449 RKPQLVJICYJISR-UHFFFAOYSA-N 460.603 3.968 0 40 JHAB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)c(C)c2)cc1OCC 21224807 XRACHUDSADXLLF-UHFFFAOYSA-N 485.400 3.814 0 40 JHAB CCOc1ccc(NC(=O)NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OCC 21465381 PBIKGUHSPFURKK-UHFFFAOYSA-N 480.521 3.792 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 21655276 UVMDTEBCGBMBEJ-UHFFFAOYSA-N 491.613 3.743 0 40 JHAB COc1cc(Br)c(CN(C=O)CCc2ccc(O)c(Br)c2)cc1O 22053242 CKEYUZMSEQUVIP-UHFFFAOYSA-N 459.134 3.833 0 40 JHAB in-vitro CCOC(=O)N1CCN([C@@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851794 LOJJSEWXCFAWTA-KRWDZBQOSA-N 453.524 3.620 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)NCc1ccc(F)cc1 23109096 RCQYIVXMRWXFDO-UHFFFAOYSA-N 467.526 3.559 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1 23386547 RUCZBKRTYUAYIW-NOLJZWGESA-N 485.366 3.989 0 40 JHAB CCOc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)ccc1OCC(=O)N1CCCCC1 23440642 JCLNUVBEYXTADZ-UHFFFAOYSA-N 483.584 3.574 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)CNc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 23989453 ZOEFYIBTAGTDTP-UHFFFAOYSA-N 497.650 3.653 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C(C)C 25480001 PHMVUURDHRDUCQ-UHFFFAOYSA-N 498.601 3.503 0 40 JHAB COc1ccc(-c2cc(NC(=O)CS[C@@H]3CCS(=O)(=O)C3)ccc2OC(F)F)cc1 29475817 XNYVNJNDAOLEIG-MRXNPFEDSA-N 457.520 3.822 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O 32724102 DRNFTGGYCDAGBY-UHFFFAOYSA-N 465.560 3.834 0 40 JHAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCc1ccc(OC(F)(F)F)cc1 32920336 YPZDPJRTCQESRV-UHFFFAOYSA-N 452.458 3.658 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(Cc3ccc(Br)cc3)(C(=O)O)CC2)cc1 34936182 QKKGZUWSSOMUAM-UHFFFAOYSA-N 452.370 3.856 0 40 JHAB NC(=O)C1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 35485377 WOTWVFYEDBTFNO-UHFFFAOYSA-N 463.918 3.669 0 40 JHAB CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)N5CCCC5)n4ccn3n2)cc1 38486888 BVYUIDJPYRXKBV-UHFFFAOYSA-N 450.568 3.937 0 40 JHAB O=C(OCc1ccc(F)cc1Br)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 40033942 QWEUMKZDTXZEEO-HFDOFTSFSA-N 480.374 3.810 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(Sc4cccc(C)c4)nccn3c2=O)cc1Cl 49008816 QZBLZAJPQXLDPC-UHFFFAOYSA-N 455.927 3.651 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)c1 57428027 QSEXGNJQLIVJOA-UHFFFAOYSA-N 467.522 3.758 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccn(Cc4ccncc4)n3)cc2)cc1 62589971 OUAKILSDVPDTSB-UHFFFAOYSA-N 477.546 3.778 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 69288177 FAWBVGPIEKVLQC-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN(C)c3nc4ccccc4s3)cc2)nc(C)n1 70640837 XJDWCSMYRPTQAP-UHFFFAOYSA-N 482.591 3.579 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCC[C@@H]3C3CCCC3)ccc2Cl)C[C@@H](C)O1 84706455 PEZCIMABWVNCDE-JXXFODFXSA-N 455.020 3.933 0 40 JHAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc(=O)oc2c1 89665775 OATHEGFZBFUSOL-UHFFFAOYSA-N 467.374 3.915 0 40 JHAB Cc1ncc(CN2CCN(Cc3ccccn3)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95476320 ZZNDQIUIFDBDEZ-UHFFFAOYSA-N 484.556 3.851 0 40 JHAB COc1ccc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 96336037 SOJQRPLZTCCVLB-NZQKXSOJSA-N 467.474 3.514 0 40 JHAB COC(=O)c1c(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CCCCC2 100756228 VIBDPVXNFAMDKL-GJZGRUSLSA-N 457.621 3.781 0 40 JHAB biogenic CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCC(=O)OC 106759718 UZDXFGXIQZKPKD-ZHZULCJRSA-N 457.504 3.752 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222538325 CAJDIGHKVURVHW-HZPDHXFCSA-N 463.397 3.828 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc12 222611541 NRVOWSVKYFHLTG-UHFFFAOYSA-N 460.939 3.822 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 223293348 PYSGRXSIEAYAPH-OAHLLOKOSA-N 468.978 3.907 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCOc2cccc3ccccc23)CC1 223548001 FQNZYCSNVUBJFT-UHFFFAOYSA-N 466.603 3.885 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224533014 XNSIWJWKSVFYII-QHCPKHFHSA-N 487.666 3.649 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225277367 LJBZHLUHRNTWAN-QHCPKHFHSA-N 491.629 3.560 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)C1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)CC(C)(C)O2 225481615 OJHQYUBMIYWAAC-JOCHJYFZSA-N 472.607 3.823 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)s2)cc1 225813999 QBBYKJGGNPOOSM-MRXNPFEDSA-N 458.565 3.680 0 40 JHAB C[C@H]1Cc2cccc3c(=O)c(C(=O)N4C[C@H](C(=O)NCCc5ccccc5)Oc5ccccc54)cn1c23 225862046 KROPWDUTZQJLIU-AFMDSPMNSA-N 493.563 3.885 0 40 JHAB S=C(NCc1ccccc1)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225928887 DYBMGJNCNRNSLQ-UHFFFAOYSA-N 464.605 3.846 0 40 JHAB C[C@]1(O)CN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)CC[C@@H]1Oc1cccc(F)c1 257206314 BCVDIZUGCICYLG-URXFXBBRSA-N 473.545 3.855 0 40 JHAB Cc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)nc(N2CCOCC2)n1 257295833 RABZDACBVCBVPV-JOCHJYFZSA-N 465.529 3.707 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl 260740204 MCBAHWNYDHWMIY-JOCHJYFZSA-N 472.950 3.621 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C 408555248 ABHIYFXYLLXIRN-GOSISDBHSA-N 454.548 3.888 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1 408644002 COICKPUKENFMPH-CYBMUJFWSA-N 495.757 3.954 0 40 JHAB CCc1nnc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)s1 408749426 GRZAWORZFUWDDY-JLMKVHRTSA-N 497.627 3.753 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc(C)cc1 408822933 CVROAEAPHFCTMJ-FCKOQQNDSA-N 476.598 3.894 0 40 JHAB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1O 409031950 HQXBRMNTXJQUCC-CNSVBDKNSA-N 498.988 3.556 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C 409171071 XWXXGKURFFEXAJ-UHFFFAOYSA-N 474.384 3.547 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3ccc(OCCCn4cc(C)ccc4=O)cc3)C2)cc1 585280256 LBSVPPGDJUWUDJ-GDLZYMKVSA-N 492.616 3.577 0 40 JHAB Cc1cnn(CCOc2cccc(CN3CCOC[C@](O)(COc4ccc(Cl)cc4)C3)c2)c1 585281300 YQODFNKVUCAOLS-VWLOTQADSA-N 471.985 3.566 0 40 JHAB CC(=O)N1CC(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)C1 643570306 XMNLJGSQOVGIPZ-UHFFFAOYSA-N 467.654 3.591 0 40 JHAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cc[nH]n3)CC2)C(=O)N1 643580373 WBCPOPGXBGCPAE-NRFANRHFSA-N 452.599 3.968 0 40 JHAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2C(C)(C)C)cc1 1373884 IBCUSTUFBQDRSJ-UHFFFAOYSA-N 474.565 3.552 0 40 JHAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc(=O)c2c1 2356763 ICAJWIZVTKLKGQ-UHFFFAOYSA-N 464.503 3.561 0 40 JHAB CCCCCCOc1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC 2363324 YBQZNYQQHQLNDO-PGMHBOJBSA-N 463.559 3.694 0 40 JHAB COC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc2c1CCC2 2647181 YZTFRQUCTCIVHQ-UHFFFAOYSA-N 481.452 3.574 0 40 JHAB COCCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1cc(OC)c(OC)c(OC)c1 6239067 YMNRPVYGCADEDJ-UHFFFAOYSA-N 482.562 3.751 0 40 JHAB CCCN(CC1CC1)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 8692354 DWEUHOUVTKQDIQ-UHFFFAOYSA-N 496.988 3.763 0 40 JHAB aggregator Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc2c(c1)OCCO2 8692982 KDIMWPXXKJEKRR-UHFFFAOYSA-N 462.593 3.672 0 40 JHAB COc1ccc(CCn2c(C)cc(-c3csc(CC(=O)N4CCOCC4)n3)c2C)cc1OC 8719493 MTFBVVINUUULNZ-UHFFFAOYSA-N 469.607 3.890 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(CN3CCCC3)n2-c2ccccc2)cc1 8728319 KXRPFNPGVFMUNW-SFHVURJKSA-N 451.596 3.669 0 40 JHAB COc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)cc(=O)oc2c1 8824634 WSJNGBFAAJMKJQ-UHFFFAOYSA-N 469.449 3.955 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 9119739 XJTUUZNLWDZSIY-FQEVSTJZSA-N 466.563 3.760 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1 9245221 ANHYDZGXBSCVLA-UHFFFAOYSA-N 455.580 3.529 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2ccnc2)cc1 9337948 MJDFAGVPOBXDIB-CLYVBNDRSA-N 467.529 3.670 0 40 JHAB Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1C(=O)NCc1cccs1 9590519 KEAWCONONRGSJJ-UHFFFAOYSA-N 471.604 3.520 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1C 9664307 KYPSQSVWYOSTLK-IAGOWNOFSA-N 458.580 3.766 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CCS(=O)(=O)Cc2ccccc2)cc1 9668488 UXXQWKYSIDCTHF-UHFFFAOYSA-N 450.560 3.869 0 40 JHAB O=C(NCc1ccc(F)cc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9911173 HZLHHCOCNLGOAM-UHFFFAOYSA-N 456.495 3.718 0 40 JHAB Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)CC2=O)cc1 10498503 SYDSHJDSHBFEGF-OAQYLSRUSA-N 476.602 3.942 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(Cl)c2Cl)cc1 11029777 XSSPNSNIUFWNCN-LBPRGKRZSA-N 459.351 3.864 0 40 JHAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 11406983 WETJLRGKBMBBMC-UHFFFAOYSA-N 479.558 3.644 0 40 JHAB C[C@@H]1CCC[C@@H](NC(=O)NC(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)[C@@H]1C 12215981 LBFPNQOKDADTNU-ZHALLVOQSA-N 474.631 3.652 0 40 JHAB COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 12552079 LUGSYSRADYIVII-UHFFFAOYSA-N 478.530 3.823 0 40 JHAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)C2CC2)cc1 12616017 OUBZPEFYADKLOT-UHFFFAOYSA-N 494.569 3.707 0 40 JHAB O=C(CNc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12645780 KQKGKJJVPIMDHK-UHFFFAOYSA-N 478.574 3.774 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 12876207 YYEDQSJKBDWOGW-KAYWLYCHSA-N 485.584 3.967 0 40 JHAB CC(=O)NCc1ccc(S(=O)(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)s1 13020171 IQINRDZYTKFGSD-UHFFFAOYSA-N 497.642 3.652 0 40 JHAB CC(C)CN(C(=O)COc1ccc2cc(Br)ccc2c1)[C@H]1CCS(=O)(=O)C1 13061124 XPJIKPALGIXJCT-SFHVURJKSA-N 454.386 3.653 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccco1)CC2 13624834 UWENRMRQZLSGGF-FYSMJZIKSA-N 481.524 3.798 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 13670626 LILXXJWYRMZZGM-UHFFFAOYSA-N 491.629 3.658 0 40 JHAB COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)c(Cl)c1 13945999 ZTYREVDYYKMVPN-UHFFFAOYSA-N 454.383 3.986 0 40 JHAB COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 14228069 ZTJLVQVPWGSHOF-UHFFFAOYSA-N 489.391 3.758 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccccc1 15959324 JIKUHQOEAPZIEI-QUIZSENMSA-N 496.954 3.989 0 40 JHAB biogenic CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]1[C@@H]1CCCN12 15996667 SQMDTXRIWXMHHW-PDFGSZSQSA-N 494.389 3.603 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 16012359 HYWUNRDQQCWJEJ-RJESQKRESA-N 477.992 3.944 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 16042817 XRMKXYCDYOYMIB-SHQCIBLASA-N 479.536 3.840 0 40 JHAB biogenic CCCOc1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 18190252 YRSDDZJPNXJACF-XMMPIXPASA-N 485.028 3.563 0 40 JHAB CCCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 19856375 GBAHGKJVUJLNNK-UHFFFAOYSA-N 485.002 3.868 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1C(=O)N1CCCCCC1 20107495 ALFJTJKTLLEULB-UHFFFAOYSA-N 471.579 3.639 0 40 JHAB O=C(CCn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O)NCc1ccccc1Cl 20153037 BCOJSLAXHYWYIT-UHFFFAOYSA-N 465.912 3.711 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)c1 20459322 BKGWOPCKBMKEEO-UHFFFAOYSA-N 468.575 3.994 0 40 JHAB COc1ccc(CCNC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)cc1OC 20767908 ZOPXEWWEAAJHSH-UHFFFAOYSA-N 453.495 3.552 0 40 JHAB Cc1ccccc1OCCN(C)C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 21964169 MADDEEOTHQAMKI-UHFFFAOYSA-N 482.558 3.718 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1O 22533094 DZRZARYIJDTZRK-OVCLIPMQSA-N 452.410 3.883 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)CC1 22799319 JYFXHTPOAXBOCH-JOCHJYFZSA-N 462.638 3.616 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cnc4c(cnn4Cc4ccccc4)c3)CC2)cc1F 23442213 JYPVDCACPYGFDL-UHFFFAOYSA-N 459.525 3.585 0 40 JHAB Cc1nn(C)c2ncc(NC(=O)CSc3nnc(-c4ccco4)n3Cc3ccccc3)cc12 24032899 DHWNFHZGIZBKFM-UHFFFAOYSA-N 459.535 3.907 0 40 JHAB COc1ccc(NC(=O)c2cnc3ccccc3n2)cc1NS(=O)(=O)c1ccc(F)cc1 24400540 SGXSFXCEOJOORJ-UHFFFAOYSA-N 452.467 3.831 0 40 JHAB COc1cc(CC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)cc(OC)c1OC 24493540 AWXYLZDFZWZZLD-UHFFFAOYSA-N 450.576 3.989 0 40 JHAB COc1ccc(NC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)cc1Cc1ccccc1 25056623 UFHVUQQDJPFQGD-UHFFFAOYSA-N 463.559 3.819 0 40 JHAB O=C(CCNC(=O)c1ccsc1)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 29698120 VOBZJSFIGGJQOC-UHFFFAOYSA-N 479.967 3.667 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)N1CCCC[C@H]1C 37477420 SIDXGGDUWATCNY-JPYJTQIMSA-N 482.606 3.511 0 40 JHAB Cc1cccc(CN2CCC(NC(=O)c3cc(S(=O)(=O)NC(C)(C)C)ccc3C)CC2)c1 40118868 FKMILNROEFIYSU-UHFFFAOYSA-N 457.640 3.775 0 40 JHAB O=C(Nc1ccc(-c2cnco2)cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 40146379 CNCXHUTXUDJWTM-UHFFFAOYSA-N 482.345 3.922 0 40 JHAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44848282 MAPNLFIWEOUDGN-UHFFFAOYSA-N 491.613 3.837 0 40 JHAB O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 44880622 ZKPXSZQSRQPYTM-UHFFFAOYSA-N 464.587 3.691 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)c(Cl)c1 44974224 VJNSUSVSRCELTO-QGZVFWFLSA-N 486.355 3.923 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)cc1 48345491 OLEYVDPKTZMUAJ-OXJNMPFZSA-N 456.568 3.941 0 40 JHAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCc5cccnc5)C4)nc23)cc1 49421317 PERYWXPOWRPGSJ-LJQANCHMSA-N 459.575 3.888 0 40 JHAB C[C@H]1c2cc3c(cc2CCN1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 57122049 BYNQEWLOSRIVKZ-IFXJQAMLSA-N 471.351 3.862 0 40 JHAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)N[C@@H]1CCc2ccccc21 57491641 GBLCGGWMLTZQFQ-GOSISDBHSA-N 451.935 3.671 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N[C@@H](C)c4ccc(OC)c(OC)c4)ccn3n2)cc1 67261231 OOVYVJOFOOLVFK-SFHVURJKSA-N 490.560 3.846 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccccc3OC(=O)c3cccc(C)c3)C2=O)o1 108978576 ZJDUGOCMCPDQTR-CPNJWEJPSA-N 460.442 3.687 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1 138574079 LSMJKOVSVDFOGG-HXUWFJFHSA-N 466.534 3.877 0 40 JHAB CCN(CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 216391021 HOIOOBYGUAEMRP-UHFFFAOYSA-N 461.603 3.848 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3sncc3c2)C1 222596645 FTMQPLKAWRJQCS-CYBMUJFWSA-N 465.984 3.998 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c1 222805624 LMRDWNBXWAQHAF-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc2c(c1)CCCC2 222983592 OPXZJGOYEMXJMC-KRWDZBQOSA-N 476.042 3.646 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223147965 KCKQFRBKYYEFCW-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(OCC)cc1 223664267 WXBRZNOTTYKVIH-PKTZIBPZSA-N 450.564 3.807 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223709808 UHDWGICNNIEOMC-FCHUYYIVSA-N 465.531 3.664 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223719433 AZPZDCSZBQSSHT-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224063585 PYDYGWSNEFIPAX-INIZCTEOSA-N 498.020 3.577 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 224137876 LGDGOOUASFRDMG-UHFFFAOYSA-N 465.786 3.916 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224261003 OSSMCNCQLMDAPM-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)Cc1ccccc1Cl 224600191 QOVXNRZENPLMKD-UHFFFAOYSA-N 471.391 3.912 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)CC1 224639424 CGGHPZMNXBNYOA-UHFFFAOYSA-N 472.607 3.685 0 40 JHAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1Cl 224654901 CGYNHVRZOPBTLX-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3ccc(F)cc3F)S(C)(=O)=O)cc2)cc1OC 224814452 TZAOAEVBKCIBJD-UHFFFAOYSA-N 490.528 3.878 0 40 JHAB CN(CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1 225751510 ISATTWAHXMUXKE-UHFFFAOYSA-N 467.616 3.916 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)cc1 226048637 PWZUFGDDYZAYAS-LJQANCHMSA-N 498.605 3.832 0 40 JHAB COc1ccccc1CN1CCCc2c(C)nc([C@H]3CCCN3CC(=O)Nc3c(C)n[nH]c3C)nc21 257293902 QRQPBQCMWNVATO-JOCHJYFZSA-N 489.624 3.862 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260865958 CXZSDYHSFBLTHS-JOCHJYFZSA-N 487.666 3.731 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408612213 XXWHRVPBZQYSEO-HXUWFJFHSA-N 452.576 3.981 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408645325 UQTQJNDGQACACH-KKJKGPOCSA-N 472.541 3.737 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1 408656336 NIUMLPADOIRHMN-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408667156 QJMZBMSRRMUOMV-COPCDDAFSA-N 458.514 3.718 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c(C)c2)CC1=O 408670514 SMLVPRAIKFTDNV-ZHZLYBIUSA-N 472.541 3.964 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 409029071 VIASGSHJJULPDW-UHFFFAOYSA-N 457.939 3.657 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409061536 FDEHQPVYUAUMBL-OXCHAKHSSA-O 466.920 3.894 0 40 JHAB CCc1ccc(S(=O)(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1 585269083 FTQHISXRBHDKSP-QFIPXVFZSA-N 450.988 3.628 0 40 JHAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCN3CCCC3)CC2)C1=O 643561875 JTGDHGKKCOCJTC-UHFFFAOYSA-N 455.643 3.735 0 40 JHAB COCCn1cc2c3c(cccc31)NC1=C(C(=O)N(C(C)=O)C1)[C@@H]2c1ccc(OC)c(OC)c1 1547139287 XMCAKMJXZQCQIQ-HSZRJFAPSA-N 461.518 3.505 0 40 JHAB COc1cccc(NC(=O)N[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](O)[C@H]2c2cnc(C(C)C)[nH]2)c1 2332241974 YVBAZEIKPBDVAJ-XWVZOOPGSA-N 491.592 3.513 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(F)cc2)cc1 785574 PXEKNTZWEJINIM-UHFFFAOYSA-N 456.495 3.739 0 40 JHAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H]2CCCO2)cc1 933328 ZIFSIOQTUYSYRK-QFIPXVFZSA-N 492.663 3.668 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)cc1 1376206 YZRSOSCLBJJZFJ-AREMUKBSSA-N 480.528 3.819 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cc(Br)ccc2oc1=O 1926033 UHGVRMBEKOJYBD-UHFFFAOYSA-N 491.363 3.982 0 40 JHAB CSc1nn(-c2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=S)s1 3242678 ZGZQDRCHYGJDHS-GFCCVEGCSA-N 489.600 3.976 0 40 JHAB O=C(/C=C/c1ccc(OC(F)F)cc1)OCc1cc(=O)n2cc(Br)ccc2n1 3352914 ZWMJFFPTHQDZJH-FPYGCLRLSA-N 451.223 3.815 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1nc2c(F)c(F)c(F)cc2s1 3378782 VMFFVBZFKKBLIP-KRWDZBQOSA-N 483.443 3.789 0 40 JHAB COc1ccc(NC(=O)c2cnc(SCC(=O)Nc3nc4ccc(C)cc4s3)n(C)c2=O)cc1 8601458 FPGPUDZJPYLMNV-UHFFFAOYSA-N 495.586 3.690 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCS(=O)(=O)c2ccccc2)cs1 8639040 YFKVDYVDXSEKOM-UHFFFAOYSA-N 458.561 3.540 0 40 JHAB Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c2nnn(Cc3ccccc3)c2n1 8685861 JDECPQAKEMBILM-KRWDZBQOSA-N 477.594 3.885 0 40 JHAB COc1cc(CNC(=O)CN2C(=O)CC3(CCCCC3)C2=O)ccc1OCc1ccccc1 8718906 YTIGRQUTJPMIBA-UHFFFAOYSA-N 450.535 3.600 0 40 JHAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(Cc4ccccc4F)n3N)ccc2c1 8768768 PNELNGLCLWVJPG-UHFFFAOYSA-N 465.554 3.634 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)N3CCc4ccccc43)cc2)cc1 8826133 FJHCJYUBPOZOOW-OVCLIPMQSA-N 492.553 3.642 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 8968169 OKDHCZFAZAONNV-LJQANCHMSA-N 453.582 3.998 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)nc(O)n(-c2cccc3ccccc23)c1=O 9014305 KBOMDUGLPHOAOV-HSZRJFAPSA-N 454.486 3.522 0 40 JHAB biogenic CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9119000 XHVUKMQIEFFDFC-UHFFFAOYSA-N 471.598 3.915 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 9136245 DRSODWNQEHBHSH-UHFFFAOYSA-N 472.607 3.609 0 40 JHAB O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)C12CC3CC(CC(C3)C1)C2 9138830 ANBHCFCCYVWTDT-UHFFFAOYSA-N 477.652 3.596 0 40 JHAB O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9222177 SWIKVIOVTYECBB-UHFFFAOYSA-N 451.928 3.738 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 9315316 SXPPROYYVRCSDL-SFHVURJKSA-N 466.969 3.699 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1Cl 9442776 XIXATVMVUSKHDD-IBGZPJMESA-N 450.720 3.817 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCOc1ccc(C)cc1 9466111 FYWVBXNQHXYBGA-UHFFFAOYSA-N 486.565 3.580 0 40 JHAB C[C@H](NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(F)cc1 9492372 WWDKLEIRKJIKQQ-INIZCTEOSA-N 465.912 3.881 0 40 JHAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1cc(Cl)ccc1Cl 9513124 TVHFOOGGXCDUQV-LBPRGKRZSA-N 476.407 3.529 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cs1 9516185 KPWPZQYBOKYAPN-UHFFFAOYSA-N 479.606 3.735 0 40 JHAB CC(C)NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 9633205 VXQVGLCPIDMBMA-BOPFTXTBSA-N 487.512 3.841 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCS[C@H]3c3ccccc3F)nnc2N2CCOCC2)cc1 9647365 LVADWTRIRSXWHD-QFIPXVFZSA-N 499.637 3.918 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c(OC)c1 9672347 KANVWWULSKXZHW-UHFFFAOYSA-N 498.557 3.847 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-n1cccc1 9737824 DXBNJLRMTMIQOA-UHFFFAOYSA-N 477.546 3.974 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)c1 9741991 CNIKZISDHFNQFP-NRFANRHFSA-N 481.617 3.567 0 40 JHAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1OC 10041356 WCBZDHYVVTWLCE-DHZHZOJOSA-N 495.605 3.510 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1Cl 10059998 FVIJOFUIPKKJAU-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1Cl 10329972 LASMNMCWXAREJY-NSHDSACASA-N 461.765 3.904 0 40 JHAB CN(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 10456791 AJHZKXOEGKMMQC-UHFFFAOYSA-N 465.619 3.763 0 40 JHAB Cc1cc(-c2csc(NC(=O)CN3C(=O)COc4ccccc43)n2)c(C)n1C[C@@H]1CCCO1 10957319 GTYSDWPEZMOVDU-KRWDZBQOSA-N 466.563 3.772 0 40 JHAB COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN(C)c3ccccc3)on2)cc1OC 12482791 JHZDEACMXGWDJY-VXKWHMMOSA-N 492.620 3.803 0 40 JHAB biogenic,in-vitro COc1cc(CCC(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC 12550637 OQLPXCUEAYLVTE-UHFFFAOYSA-N 455.551 3.670 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c1C 12767749 XYPXQGDNAHDJMF-UHFFFAOYSA-N 472.383 3.673 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 12785548 KGNLBBUQHZSOJG-JOCHJYFZSA-N 497.596 3.526 0 40 JHAB C[C@@]1(c2ccco2)NC(=O)N(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O 12861198 RXVYPXAOYQOTQU-LVZXWYBCSA-N 464.562 3.954 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 12928001 XCMPAFUAQONACW-AWEZNQCLSA-N 468.622 3.903 0 40 JHAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N(C)CC(=O)Nc3cccc(F)c3)nc2n1 13017517 KZRFSNCZNCCREL-UHFFFAOYSA-N 478.553 3.883 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1ccc(OCc2ccccc2)cc1 13096627 UARRVIIAVKEDKC-XMMPIXPASA-N 451.544 3.948 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507819 PPSCLSZBMXNFHY-DEOSSOPVSA-N 463.534 3.821 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c(C)c1 13612917 JKMZNCSCEHAYKJ-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB CCOc1c(Br)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 14158455 JQCJOULKRWIWTA-UHFFFAOYSA-N 483.384 3.893 0 40 JHAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3C)cc2C1 14252154 FWULYKRSWPBFBG-INIZCTEOSA-N 499.662 3.728 0 40 JHAB Cc1cccc(NC(=O)c2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2C)n1 14683708 OFRBMKXYPFPEQF-UHFFFAOYSA-N 491.573 3.549 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C4CCN(C(=O)OCC)CC4)CC3)C2=O)cc1 15080813 HSLRCLAWBIQDBK-HSZRJFAPSA-N 471.598 3.688 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 15398092 LSMBQAYWIHNAFQ-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB O=C(N[C@@H](CC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1)c1ccccc1Cl 15981618 XLQNMWRPMSZBPJ-NRFANRHFSA-N 465.937 3.779 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)cc1 18622770 VEBUFZRINZWAIW-JXFKEZNVSA-N 457.577 3.827 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005542 JVBHQGVQUZXKGK-NRFANRHFSA-N 484.574 3.549 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 21548749 KZGMKLFTZNZHPY-UHFFFAOYSA-N 476.602 3.884 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1C 22268606 GAVADMVUTPCJGF-HSZRJFAPSA-N 482.602 3.608 0 40 JHAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1cccc(Cl)c1N1CCOCC1 22355955 CYIJBDURQWQTKU-UHFFFAOYSA-N 491.038 3.835 0 40 JHAB COc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1S(=O)(=O)Nc1ccccc1Cl 22617567 OUZYTMAXRGEJOJ-UHFFFAOYSA-N 491.928 3.657 0 40 JHAB COc1cc(OC)cc([C@@H](NC(=O)CSCc2cn3cc(C)ccc3n2)c2nccn2C)c1 24987954 CYWOVGZTJWROMC-HSZRJFAPSA-N 465.579 3.532 0 40 JHAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 29797542 YFFNEQDTMSMNMK-NRFANRHFSA-N 458.580 3.854 0 40 JHAB O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c[nH]c2c1 31818574 KKORHHKUHOKNLB-HSZRJFAPSA-N 484.940 3.573 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 32125396 HKKPYINWXXBOKA-UHFFFAOYSA-N 489.439 3.881 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCCc2cc3cc(Br)ccc3o2)cc1 32925551 FUQWKZSFDIJJEU-UHFFFAOYSA-N 494.363 3.804 0 40 JHAB CCn1cc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255988 DWKZIVUGAFCJAT-UHFFFAOYSA-N 480.496 3.731 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 36395469 MYKKKANYSCYIBW-UHFFFAOYSA-N 499.967 3.894 0 40 JHAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1cccc(C)c1 49004105 LBRWMZIEZXATRL-UHFFFAOYSA-N 466.588 3.976 0 40 JHAB CCOC(=O)C1=NN(C(=O)c2cccc(Cl)c2)[C@@](O)(c2ccc(Br)cc2)C1 59488954 YYSMSLGVZMORBI-IBGZPJMESA-N 451.704 3.713 0 40 JHAB Cn1ccnc1Sc1ccc(F)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 62591869 NZDCLVKLKBMEEK-UHFFFAOYSA-N 478.546 3.886 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67205038 QPTAVRMQAXJFNF-QFIPXVFZSA-N 489.403 3.987 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5nc6ccccc6s5)nc34)n2)c1 67218893 GFXYZHBZPJWFQV-UHFFFAOYSA-N 483.513 3.770 0 40 JHAB COc1cccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)c1 67289036 LJLMDQITXLIZCV-UHFFFAOYSA-N 481.306 3.975 0 40 JHAB CCCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)ccc21 95474203 ZLOVMPBVVZAZAB-QFIPXVFZSA-N 462.901 3.535 0 40 JHAB COc1ccc(N2C(=O)N=C(O)/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(OC)c1 96835858 PYDKXYSSXWIWNT-LDADJPATSA-N 461.430 3.699 0 40 JHAB C[C@@H](NC(=O)c1ccn(-c2nc(-c3cnn(C)c3)cc(C(F)(F)F)n2)n1)[C@H]1C[C@@H]2CC[C@@H]1C2 101581619 OWAOZWHAQGOXHX-IXYNUQLISA-N 459.476 3.636 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1 111882297 BPTHWEUNLRCFMC-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216186316 RNULCKIZHFFFQF-NRFANRHFSA-N 485.650 3.828 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222990400 TXGGUYVRMPHEQE-HXUWFJFHSA-N 491.629 3.706 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1C 223846554 DRAFPFXVMDSLLQ-GOSISDBHSA-N 486.615 3.999 0 40 JHAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224277504 MQMLRBSSFOYBLN-INIZCTEOSA-N 469.028 3.800 0 40 JHAB CCc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1 224512587 RYWDMMLHKLGINI-UHFFFAOYSA-N 457.640 3.707 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1 225787432 NJKOUFUZGZDDRE-HNNXBMFYSA-N 458.631 3.621 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 226048821 GBQATXOXMSREQE-UHFFFAOYSA-N 464.971 3.584 0 40 JHAB CC(=O)c1ccc(NC(=O)CN2CC[C@H]3O[C@H]4c5cc(O)ccc5OC(C)(C)[C@@H]4C[C@@H]32)cc1 257325864 WUTTUXRSXGHMCQ-BEZYRKKYSA-N 450.535 3.925 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)C[C@@H]3C[C@H]21 257344795 ZYRVMKSHFLVVPJ-VDEVERMRSA-N 451.519 3.930 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(OC)cc3)C2)cc1C 260734145 GFPLQXQKHXQZDF-UYAOXDASSA-N 460.596 3.680 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3C)C2)c1 408552704 NAOXRUZFPOEPNK-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCc1ccccn1 408561430 SIXDQNVFZMJYOK-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)cc1OC 408561817 VPTWHOPTDOPCAN-CYBMUJFWSA-N 456.923 3.536 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 408615765 RXEDFHCOJGYRFO-HNNXBMFYSA-N 458.356 3.827 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)CC1=O 408647343 WXMCQYPTGUYGDA-OXDYASEESA-N 496.563 3.759 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC(C)=CC[C@H]3C2=O)cc1 408649561 LGLGLCLNZZLNLU-RTWAWAEBSA-N 466.921 3.930 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 408651043 ANLRZRRGYQGUID-OAQYLSRUSA-N 494.544 3.771 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408655775 MDTYERBRVBAYHE-FQEVSTJZSA-N 474.513 3.941 0 40 JHAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 408663340 HRUOOBOHRVVWAQ-UHFFFAOYSA-N 497.548 3.893 0 40 JHAB O=C(Oc1ccc(I)cc1)c1ccc(N2C(=O)c3cccnc3C2=O)cc1 408721588 JNFDJLPUHRQYTQ-UHFFFAOYSA-N 470.222 3.706 0 40 JHAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409163030 KWJIPKMBBCUTHB-UHFFFAOYSA-N 464.378 3.712 0 40 JHAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c(OC)c1 409231117 HODLNVWFMKFJNN-UHFFFAOYSA-N 454.548 3.754 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccccn3)CCO2)C1=O 643556136 JHCKQHJTFZVKCQ-MHZLTWQESA-N 465.594 3.727 0 40 JHAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)Cn3cccn3)CC2)C(=O)N1 643579548 FZXLDTGSSPJJGF-QHCPKHFHSA-N 466.626 3.828 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 832122 GLGPHWPPJIBSBI-UHFFFAOYSA-N 479.602 3.548 0 40 JHAB O=C(c1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 1359401 URGNPWZEYHJFEI-UHFFFAOYSA-N 466.563 3.541 0 40 JHAB C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 2132319 YOXYNZQFGQFACE-WAIKUNEKSA-N 473.481 3.745 0 40 JHAB biogenic O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(F)cc1 3255049 WDGIDRVOWLUVQB-UHFFFAOYSA-N 468.934 3.839 0 40 JHAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc[nH]1 3365848 SRBVPVQLVYKHBZ-UHFFFAOYSA-N 478.876 3.514 0 40 JHAB O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3438567 MZQZXKRVOIDVDH-AKYRVGECSA-N 450.482 3.864 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 6444016 VBLKAHDYUMLCLE-HSZRJFAPSA-N 487.564 3.634 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6631814 GQPPYEHNMCVBAW-SFHVURJKSA-N 471.627 3.822 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 8450038 HMCSROSWXOPNCS-XKLOLAMKSA-N 478.548 3.992 0 40 JHAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1 8708348 XTBUYRGYFBKTST-VWLOTQADSA-N 466.541 3.659 0 40 JHAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8877229 PJCORWSIALCXOS-CVEARBPZSA-N 480.948 3.512 0 40 JHAB biogenic COc1ccc(-c2cc(NC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)ccc2OC)cc1 8993949 QUVBHNRKBYJCNM-UHFFFAOYSA-N 479.558 3.828 0 40 JHAB CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(C)c2c1=O 9126104 PLQISGNQMRTPRS-UHFFFAOYSA-N 483.619 3.623 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1 9141050 BGQFPZVRGLMWFX-UHFFFAOYSA-N 486.999 3.577 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1 9153590 QDQCTAIVEGZMIO-UHFFFAOYSA-N 482.540 3.908 0 40 JHAB O=c1[nH]c2ccccc2n1CCCSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9166441 SZQKJNZDRQBPIF-UHFFFAOYSA-N 472.592 3.828 0 40 JHAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 9187498 YOPZWDPQAUMMDZ-VXKWHMMOSA-N 463.534 3.642 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238826 LGAJRNWBNVQALQ-GBESFXJTSA-N 455.971 3.653 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1C 9601289 AJPREPODTYCNJK-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9641594 AMNSFUZXPVVXIQ-UHFFFAOYSA-N 479.480 3.816 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@H](CC)c1ccccc1 9716296 VVZZWWXKMOMWJZ-HXUWFJFHSA-N 470.566 3.996 0 40 JHAB O=C(NC1CCN(C(=O)c2cc(Br)cc(Br)c2O)CC1)c1ccccc1 9908898 QEIGHYRSYAVSDP-UHFFFAOYSA-N 482.172 3.952 0 40 JHAB COc1cc(NC(=O)CNc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(OC)cc1Cl 11549724 LEFBHAZUXIRNCB-UHFFFAOYSA-N 482.002 3.891 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)cc2)c1=O 12415605 GQIDLTYQGWHUSX-UHFFFAOYSA-N 454.548 3.562 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CSCc2c(C)noc2C)c1 12527654 FGTBHEQZTYTUQA-UHFFFAOYSA-N 480.656 3.794 0 40 JHAB COc1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1OC 12557030 UWFOTFBFNDLQDG-UHFFFAOYSA-N 458.511 3.503 0 40 JHAB Cc1nc(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)n(C2CCCC2)c1C 12582470 FJHWMUMWXVZIHU-XMMPIXPASA-N 469.611 3.682 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CCC(=O)Nc2cc(Cl)ccc2Cl)C1=O 12647947 FYWWGKWHGSXHPO-HXUWFJFHSA-N 450.278 3.518 0 40 JHAB Cc1ccccc1-n1ccnc1SCC(=O)NCC(=O)Nc1ccccc1Br 12818729 UPJMWGKRAGBCNU-UHFFFAOYSA-N 459.369 3.790 0 40 JHAB O=C(Nc1ccnn1Cc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12897113 JKADKHDKCBYOHG-UHFFFAOYSA-N 476.961 3.763 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 12899494 ZVDZVDLBGRBCBW-UHFFFAOYSA-N 479.549 3.549 0 40 JHAB COCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1 12981795 NHYYDSJRGZBPGS-UHFFFAOYSA-N 452.363 3.937 0 40 JHAB O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 13083772 TYNRRXIOIDBLGI-UHFFFAOYSA-N 481.578 3.933 0 40 JHAB Nc1nc(N)nc(CSc2nnc(-c3ccc(Br)cc3)n2CCc2ccccc2)n1 13117952 HDCQJMFKXAPXPG-UHFFFAOYSA-N 483.399 3.592 0 40 JHAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13165298 KBBXTUGVVRETPP-UYAOXDASSA-N 469.632 3.696 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 13504827 WNRWLAYVGLBFRY-VWLOTQADSA-N 476.531 3.920 0 40 JHAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 13672363 XTOWHXZNWOEKRX-UHFFFAOYSA-N 494.455 3.637 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14242368 SRYMHCJAWCPVPZ-NRFANRHFSA-N 495.567 3.511 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 14369741 JCNSYKCGMWUOGA-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB COc1ccc(-c2nc(NC(=O)c3ccc(CCNS(C)(=O)=O)s3)sc2C)cc1 16709020 ZOCYPGRLGDMNAT-UHFFFAOYSA-N 451.595 3.533 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCC2 16916869 XPSIHLSKXIDGOX-UHFFFAOYSA-N 469.588 3.674 0 40 JHAB Cc1ccc(CN2C[C@@H](C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2=O)cc1 18078872 WMZDRHGIVVICKU-KRWDZBQOSA-N 480.918 3.760 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)C(=O)N1CCc2ccccc21 18370306 YCNRRIUVLKCNQU-GOSISDBHSA-N 470.591 3.774 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O 20237317 MHWZJBLINCPRCO-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB CCc1nn2c(nnc3c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(OC)cc1 20732069 PHUCSJWZVWKXLS-UHFFFAOYSA-N 487.516 3.692 0 40 JHAB Cc1cc(C)c2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1 20798065 XESGFIDDQZODJJ-UHFFFAOYSA-N 471.550 3.650 0 40 JHAB COc1ccc(Nc2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc1OC 20989322 CLXFMPOUBIJCGM-UHFFFAOYSA-N 482.562 3.591 0 40 JHAB CCn1c(=O)n(CCC(=O)O[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)c2ccccc21 21552693 WUTCNKSBACMOJV-QGZVFWFLSA-N 470.595 3.967 0 40 JHAB O=C(c1cc(Br)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1 23786794 ITZPVYZHTXKVIW-UHFFFAOYSA-N 451.748 3.832 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1F 24582393 VWJLTRDJBHNXEY-UHFFFAOYSA-N 499.564 3.543 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)CCCN(C)S(=O)(=O)c2cccs2)cc1OC 25617989 BPIKLNTUKPAAHO-QGZVFWFLSA-N 452.598 3.530 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 25819707 DEKDODJLBBYQQW-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB CC(=O)c1cc(F)ccc1OC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl 32624379 FNUUIKNORGLIIC-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1 32640235 RBFQHIZVKPGZQK-NHCUHLMSSA-N 457.621 3.634 0 40 JHAB CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Br)c1OCC(N)=O 32752474 LRMKHPVCUIGHDJ-OVCLIPMQSA-N 458.312 3.566 0 40 JHAB CCCCCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc21 32910721 QHMDKBJSFSLQCM-GOSISDBHSA-N 451.658 3.990 0 40 JHAB Cc1cc(S[C@H](C)C(=O)N2CCc3ccccc32)nc2ccc(S(=O)(=O)N(C)C)cc12 33087859 PEJKYWVSOMGRBN-MRXNPFEDSA-N 455.605 3.863 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(O)c(I)c3)C2=O)o1 34881419 JZXBQYNXZOUQPH-VGOFMYFVSA-N 485.255 3.613 0 40 JHAB C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 35278803 SGNAQAGXKVFJCK-QGZVFWFLSA-N 462.981 3.980 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)cc1Cl 36128059 XJRLNNMGILCEDN-ZBFHGGJFSA-N 454.951 3.766 0 40 JHAB O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38755585 KFMQCGZXSRUCBO-UHFFFAOYSA-N 473.339 3.908 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1 44902047 HEHIISYJVDHRNU-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(-c3cccs3)nn12 54202048 XRTOVNRKMYWSBB-UHFFFAOYSA-N 468.590 3.940 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58160767 MZAFHVODIRQLKN-UHFFFAOYSA-N 463.603 3.973 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3cc(F)ccc3N3CCN(C)CC3)o2)cc1 62591862 VJDTYSCIGYYZCY-MRXNPFEDSA-N 485.585 3.606 0 40 JHAB CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 97943506 XJYRSWMHAMZYRP-QHCPKHFHSA-N 491.567 3.584 0 40 JHAB CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]3C2=O)cc1 101174410 GKPHNLBMVNMGAK-DNQXCXABSA-N 469.501 3.973 0 40 JHAB O=C(O)C[C@H](CNC(=O)[C@H]1CC[C@H](Cn2c(=O)[nH]c3ccccc3c2=O)CC1)c1ccc(Cl)cc1 103466521 JRLZCKXEHAKEKI-NZSAHSFTSA-N 497.979 3.524 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223106343 DHGTYVJAOBNPMO-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223880891 SPSKKECAIWHSKW-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224593424 FHHSCXINNYLAAP-GOSISDBHSA-N 469.401 3.800 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 225126303 ANLRKGUUPXJIQO-MRXNPFEDSA-N 495.439 3.877 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225189269 RZTZVWFCQPTMGN-JOCHJYFZSA-N 494.057 3.603 0 40 JHAB CCN(CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1)S(=O)(=O)c1ccc(F)cc1 226060092 SQUCWEAERHBLOU-UHFFFAOYSA-N 460.531 3.572 0 40 JHAB COc1cccc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)c1OCc1ccccn1 257249182 JHDUZVDIJZHMJY-HXUWFJFHSA-N 472.545 3.648 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260868213 DABOLPSFESUKMM-LJQANCHMSA-N 494.057 3.604 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260914973 RGEXCAWXPCNLHY-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261031541 XGQQASREAVSEHO-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1)Nc1ccc(Br)cc1Cl 408663425 YDOVLZZLAHSLMZ-LBPRGKRZSA-N 457.752 3.765 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OCC)cc2)cc1 408664777 KCVUVTKXGUISBF-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1C 408668722 QZBRKPKNFMJNTH-STZQEDGTSA-N 458.514 3.718 0 40 JHAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)N1CCOCC1 408961225 LLKMXDWRYGVXMS-XKZIYDEJSA-N 479.533 3.876 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCc3ccccc3C2)cc1OC 409004638 PKAOPHHQOGRORY-UHFFFAOYSA-N 494.613 3.522 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(OCC)c(OC)cc2Br)C1=O 409011775 IMPAFFDPNKDZPH-XBLUXWHVSA-N 458.330 3.844 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 409169340 POPKROFZIZPAEG-SFHVURJKSA-N 481.622 3.809 0 40 JHAB COc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409250866 OLIBDTPMUQXCHF-LJQANCHMSA-N 452.576 3.984 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409323042 MIYFUWUHIGUNEX-UHFFFAOYSA-N 469.003 3.865 0 40 JHAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 409348610 PEBALJBLDVAQSG-UHFFFAOYSA-N 459.959 3.621 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCn1cc(C)cn1 585272401 SUSLRLYNIIIKOL-UHFFFAOYSA-N 465.594 3.993 0 40 JHAB COCCN1CCN(C(=O)c2ccc3c(c2)CN(CC(C)C)CCCCCCCN3C(C)=O)CC1 643551279 YXVOUUNOZCASMO-UHFFFAOYSA-N 486.701 3.866 0 40 JHAB COc1ccc(C)c(NC(=O)CN2CCC(c3nc(C)cc(=Nc4ccc(F)cn4)[nH]3)CC2)c1 2037676982 BHADFFLMEZNAMT-UHFFFAOYSA-N 464.545 3.620 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3cc(C)cc(C)c3)Cc3ccccc31)N2S(C)(=O)=O 2037949606 AWLQDWDEHTWRMV-RPBOFIJWSA-N 469.651 3.855 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1cccs1 707523 ZFSSEWGJMYXACM-XYMPBJBSSA-N 495.409 3.872 0 40 JHAB CCOC(=O)c1ccc(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1 978533 ZVXIVCWYVJXISV-UHFFFAOYSA-N 481.508 3.791 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 1324908 XGMJSQZTXPIHNJ-UHFFFAOYSA-N 483.359 3.890 0 40 JHAB Oc1ccc(N2CCN([C@@H](c3cccs3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1 1328120 AWLBJMJENHLWNA-QFIPXVFZSA-N 450.543 3.539 0 40 JHAB CC[C@H](C)n1c(SCC(=O)OC(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 2656945 GJIYOLCWFDHMBC-INIZCTEOSA-N 468.645 3.990 0 40 JHAB O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 2959277 YJUKZNYMAVACEP-IAGOWNOFSA-N 470.403 3.604 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2F)s1)NC(=O)Nc1ccc2c(c1)OCCO2 3469252 LPDQMAOOSYTUHP-UHFFFAOYSA-N 461.500 3.632 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1Cl 3553709 YGQORPLXIVAFCQ-UHFFFAOYSA-N 472.394 3.735 0 40 JHAB CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 6190824 YTRDKHRMAVKBGK-NRFANRHFSA-N 495.605 3.988 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(C)C)cc1 8440957 SKAYSBYBTIDSTM-RUZDIDTESA-N 489.572 3.766 0 40 JHAB Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)c1 8589148 SUUOGYXFBRAVGE-UHFFFAOYSA-N 497.507 3.942 0 40 JHAB CCOc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCCC1 8708377 AYWWIXHOAWFJON-UHFFFAOYSA-N 470.591 3.960 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1c(F)cccc1Cl 8774577 BZMPXKHPALIFLQ-UHFFFAOYSA-N 482.961 3.687 0 40 JHAB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 8835617 PQHRLXDWJUDLKI-UHFFFAOYSA-N 475.567 3.977 0 40 JHAB COc1ccc(C(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)s2)cc1 8860179 NUQDBKIIPMYRAN-HNNXBMFYSA-N 498.586 3.522 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2=O)cc1 8940640 VPBCIDULSTVCLC-MHZLTWQESA-N 481.512 3.660 0 40 JHAB Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c1nc1n2CCCN1c1ccccc1 9110505 WQFUQQIPRZQGBE-UHFFFAOYSA-N 456.333 3.794 0 40 JHAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1=O 9245017 AVSBHYZRLLZZDB-QZTJIDSGSA-N 493.589 3.783 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 9261968 SOELGZDIDXLKPY-UHFFFAOYSA-N 461.547 3.889 0 40 JHAB Cc1ccc(NC(=O)CCc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1Cl 9263498 JNEYFBVAOWEAFM-LBPRGKRZSA-N 465.004 3.924 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1C 9284364 DZEQGFARQNBQSB-UHFFFAOYSA-N 458.470 3.670 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)C1=O 9317197 FOAYRRZTZGPCGE-XMMPIXPASA-N 489.582 3.949 0 40 JHAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 9516895 CCIKTYJNFGFWHU-QUGAMOGWSA-N 492.601 3.868 0 40 JHAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)CC1 9519866 MTVZQGUKTVEJFZ-UHFFFAOYSA-N 488.009 3.966 0 40 JHAB CCOc1ccc2oc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(C)c2c1 9561879 LXGBZFXVAAZXCI-UHFFFAOYSA-N 456.520 3.975 0 40 JHAB CCOC(=O)C1=C(CSc2nnc3sc4ccccc4n23)NC(=O)N[C@H]1c1cccs1 9580754 PHQFTYQCWDDAEZ-INIZCTEOSA-N 471.589 3.969 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 9596372 BEOQQABTEGHSSS-UHFFFAOYSA-N 479.602 3.778 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 9668693 CAFOIOSNKKSOAL-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)C[C@H]2C)c1 9673537 YYBYWUJNPWQTSZ-OAQYLSRUSA-N 482.584 3.592 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)cc1OC 9708325 QOOUJEPAPIUWKG-LJQANCHMSA-N 451.548 3.624 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4cc(F)ccc4F)cc32)cc1 9739284 WHZISWBKURUQPT-UHFFFAOYSA-N 485.512 3.992 0 40 JHAB Cc1nnc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)s1 9745253 WBERSFAUGLIYCB-UHFFFAOYSA-N 483.040 3.923 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl 9767741 IGVNOTBNJQCONE-UHFFFAOYSA-N 494.013 3.672 0 40 JHAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)cc2)cc1 9868082 RVLSWRDBFGPXSF-SFHVURJKSA-N 491.587 3.849 0 40 JHAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)c1 10272432 NIBGXXSPMCJDRX-HHHXNRCGSA-N 471.582 3.899 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1Cl 10336050 CNRKGBWQZNDABE-NSHDSACASA-N 477.366 3.812 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccccc4)cs3)CC2)cc1 10337653 HZFAURSRDKYDKA-UHFFFAOYSA-N 457.577 3.858 0 40 JHAB COc1cc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl 11603710 VUNXHTZJGSSUAB-ZDUSSCGKSA-N 456.923 3.536 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc(-c2nnc3n2CCCCC3)c1 12568598 CNUBCFGJGJBHBL-UHFFFAOYSA-N 485.635 3.699 0 40 JHAB C[C@@H](NC(=O)COC(=O)C1(c2cccc(Cl)c2)CCCCC1)c1ccc(S(N)(=O)=O)cc1 12781899 PINLLBLJYKXJSZ-MRXNPFEDSA-N 478.998 3.610 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)[C@H]3CCCN(c4ncccn4)C3)c2C)cc1 12813606 YCEYOBVHABYGTO-QFIPXVFZSA-N 476.577 3.789 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1 12881984 TZPXZDYJGNTJJI-UHFFFAOYSA-N 496.960 3.799 0 40 JHAB CC(C)n1ncc2c(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc(-c3ccccc3)nc21 12897830 CVRNMTHJXLXVMI-MRXNPFEDSA-N 463.563 3.818 0 40 JHAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12979167 JAAQCUYBVAXGDF-UHFFFAOYSA-N 481.471 3.848 0 40 JHAB CCc1ccc([C@H](NCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c2cccs2)cc1 12995196 JCLQITIEAWJKMR-DLQTWLKSSA-N 454.596 3.521 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13014084 MOLIQVCZVVJBAS-UHFFFAOYSA-N 480.468 3.795 0 40 JHAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cc(C)on2)c1 13040755 SHGPMMNHXWBMQW-UHFFFAOYSA-N 455.492 3.518 0 40 JHAB CN(C)S(=O)(=O)c1cccc(CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)c1 13120296 XUOZXPFTCJPAIR-UHFFFAOYSA-N 495.648 3.545 0 40 JHAB O=C(c1cc(C2CC2)nc2ccccc12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 14068712 DUCJKSDEVYAVTP-UHFFFAOYSA-N 453.539 3.788 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 14198811 PPHBWKQKKGSUFW-NVXWUHKLSA-N 459.593 3.587 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccc(-c2ccccc2)cc1 14242392 SQFCLYUZXRQYLX-JOCHJYFZSA-N 467.591 3.564 0 40 JHAB CCOc1ccccc1-c1nc(CC(=O)N(CCOC)Cc2nc3ccccc3c(=O)[nH]2)cs1 14778711 ZQQRBFXDUPWMPH-UHFFFAOYSA-N 478.574 3.663 0 40 JHAB COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1 15881803 ZTLYBWNQMHIANV-UHFFFAOYSA-N 482.587 3.797 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 16012421 PICXHGZDBRWSQO-PBQROFAYSA-N 494.389 3.751 0 40 JHAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)NC(=O)NCc1ccccc1 16723174 IQXCRDIZKVMYGL-CQSZACIVSA-N 459.959 3.554 0 40 JHAB CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)N(C)C)cc1 18017129 GQNGLGVKESTTBJ-SANMLTNESA-N 483.678 3.558 0 40 JHAB COc1ccc2cc(CN(C)C(=O)COC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)ccc2c1 18545709 CVXDEBFPIMAQKS-QFIPXVFZSA-N 483.952 3.803 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(C(=O)OCC(=O)Nc2nc(C)cs2)cc1OC 19605535 OATYWCGACZMSRU-UHFFFAOYSA-N 455.492 3.517 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(O)c1 19818201 GXDITEKDSYOWRX-VXKWHMMOSA-N 451.523 3.912 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cc(C)ccc2C)cc1 19856640 BTGJATWIFTXXCU-UHFFFAOYSA-N 466.559 3.852 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1OC 20017011 XWBRQENNAJYLEE-OAQYLSRUSA-N 468.575 3.574 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1OC 20019912 WBBJZEXHBJFKJZ-KRWDZBQOSA-N 470.547 3.761 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O 21942515 LEYWNWDSTUARNZ-UHFFFAOYSA-N 483.933 3.522 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853612 YMRHGATUOWMOMT-MRXNPFEDSA-N 479.400 3.796 0 40 JHAB C[C@H]1CCC[C@@H](NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)[C@@H]1C 22916062 POUWGWGAHSEDQM-RZQQEMMASA-N 488.982 3.856 0 40 JHAB CNc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125509 ORMQMJBNGKDHRD-UHFFFAOYSA-N 472.336 3.847 0 40 JHAB COc1ccc(CN2CCCN(C(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 23245793 DJUPNAREZMFOGQ-OAQYLSRUSA-N 459.999 3.886 0 40 JHAB O=C1CCCCCN1Cc1nnc(SCc2nc(-c3ccccc3)no2)n1-c1cccnc1 23294194 NUMCWYVUEWHWEL-UHFFFAOYSA-N 461.551 3.907 0 40 JHAB O=C(CCNC(=O)c1cccs1)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 25599140 ARKYXKRLWLYRAY-UHFFFAOYSA-N 479.967 3.667 0 40 JHAB Nc1c(N(Cc2ccccc2)Cc2nc(-c3ccc(F)cc3)no2)c(=O)[nH]c(=O)n1Cc1ccccc1 27308519 WKDBYOPOCSPHHO-UHFFFAOYSA-N 498.518 3.563 0 40 JHAB CCOc1cc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1OCc1cccnc1 31915726 HOSAYRORSJHUKH-UHFFFAOYSA-N 459.424 3.845 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCc3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2=O)cc1 32903376 ZXEQQBLFMMEHSH-INIZCTEOSA-N 480.546 3.594 0 40 JHAB CC(C)Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCOCC3)cnc3ccc(F)cc23)cc1 33249304 AWJHFOAAIUQVKQ-UHFFFAOYSA-N 456.539 3.878 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 35369415 HZWRDYGRQQRKPO-UNKHORCTSA-N 486.355 3.742 0 40 JHAB CC[C@H](C)Oc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC 35377386 FSZVQCDUMDQXKO-RGZVIEDOSA-N 462.886 3.998 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)[C@@H]1C(=O)OCc1ccccc1 35388749 QSSQGWUGJGPYQV-QNVWVOQGSA-N 488.536 3.919 0 40 JHAB Cc1cc(C)n(Cc2cccc(-c3nc4c5c(ncn4n3)Oc3n[nH]c(C)c3[C@@H]5c3cnn(C)c3)c2)n1 36611927 OXQQLEMEJVAQGZ-NRFANRHFSA-N 492.547 3.704 0 40 JHAB COc1cc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)ccc1O 39427847 KBYQLPAZMCAGRS-FQEVSTJZSA-N 471.901 3.591 0 40 JHAB Cc1ccc(NC(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1Cl 40139112 SITSUJKBUCWGBR-UHFFFAOYSA-N 464.994 3.972 0 40 JHAB O=C(CCc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1 41085815 WVUSLADVEHPSRX-UHFFFAOYSA-N 494.020 3.748 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57642863 OIZIGVRPMZWIAB-NRFANRHFSA-N 478.984 3.858 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)cc3)Oc3cc(C)ccc32)cc1 64986406 HLIBWISSTMDJHP-QFIPXVFZSA-N 456.495 3.738 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689696 PZCPQAWLZDACNC-XMMPIXPASA-N 499.011 3.732 0 40 JHAB Cc1cccc(N2C(=O)N[C@@H](CCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)C2=O)c1 72271411 JZISBJNSNVAARW-INIZCTEOSA-N 464.503 3.691 0 40 JHAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)ccc1OC(C)C 216455268 CCPBXYBCZDXLTB-HSZRJFAPSA-N 488.650 3.773 0 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COc1cc(C(=O)N2CCOC[C@@H](Cc3ccc4cc[nH]c4n3)C2)ccc1OCc1ccccn1 257237909 HITONOHRKOVZEZ-IBGZPJMESA-N 472.545 3.877 0 40 JHAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3CCOCC3)CCOCC2)c1 257266987 MFKQHGQSDHOASH-UHFFFAOYSA-N 470.585 3.679 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 260978410 NSLXBWVPDRGJCQ-LEWJYISDSA-N 487.666 3.655 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1 408594730 QKTSBRARECTRTE-INIZCTEOSA-N 487.405 3.801 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 408655593 HSISKWUFGLDMKW-PKPAXUNDSA-N 494.547 3.757 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)c1C 408673890 XYIQXHNLGLSESJ-COPCDDAFSA-N 458.514 3.718 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCOCC1 408693040 CMRTXPLMHWLIKZ-UHFFFAOYSA-N 478.876 3.641 0 40 JHAB CCC(=O)Nc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 408699830 ZOUPEHQZGNDMPS-UHFFFAOYSA-N 471.501 3.573 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c(OC)cc1Cl 408713810 YWQWWVHAZZVETA-ZDUSSCGKSA-N 486.949 3.544 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409266134 JURGBQSUBHHPDN-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)NCCc1ccccc1 409357778 JXVIMGWTGKAVAY-OUKQBFOZSA-N 484.025 3.732 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 409376514 BNUPYOAGTYEBEB-UHFFFAOYSA-N 456.520 3.912 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 409393806 YFMFMOYUUSFFLM-UHFFFAOYSA-N 474.966 3.887 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCN4CCCCC4)c3)C2)cc1 585279745 GHTBQDCGDSUPEX-MHZLTWQESA-N 454.611 3.502 0 40 JHAB CC(C)Oc1ncccc1CNC(=O)c1ccc(C(=O)NCc2cccnc2OC(C)C)cc1 611908124 YRNCMXHXFSUVGX-UHFFFAOYSA-N 462.550 3.911 0 40 JHAB O=C(c1ccc2nc[nH]c2c1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575342 PNIWUDWPRRJXPK-UHFFFAOYSA-N 462.594 3.843 0 40 JHAB CCS[C@@H](C)c1noc(CN(C)C(=O)[C@]2(F)CCN(C(=O)OCc3ccccc3)C2)n1 1525794699 PFUGNYKTRTWEAR-BTYIYWSLSA-N 450.536 3.593 0 40 JHAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2ccc(-c3ccc(C(=O)OC)cc3)o2)c1O 1547212393 ILHWBPHUTRFVFX-LJQANCHMSA-N 483.517 3.640 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)Nc1ccc(F)cc1)CC2 1549174534 LVDQXRNHGDJMTD-QFIPXVFZSA-N 466.557 3.928 0 40 JHAB O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056226334 PKXULUXWNXRQDC-UNMCSNQZSA-N 470.438 3.660 0 40 JHAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)c(=O)[nH]c12 923081 AZIMPQFZXCSCOO-UHFFFAOYSA-N 462.527 3.956 0 40 JHAB CCC(C)(C)n1nnnc1CN(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 927726 IGENOPIVVVJAPB-UHFFFAOYSA-N 460.582 3.913 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21 1324433 ZFIIGOGSHDZHRA-UHFFFAOYSA-N 451.508 3.791 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 2629849 ZMXIMSMCCUCIHZ-UHFFFAOYSA-N 493.541 3.899 0 40 JHAB O=C(C(=O)N(Cc1ccccc1)Cc1ccccc1)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007652 ALHKQOGDWHOKIJ-UHFFFAOYSA-N 495.579 3.912 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCCN1C(=O)c2ccccc2C1=O 3298110 RRABSUXUNWOJPT-OAQYLSRUSA-N 482.602 3.675 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 4166478 XSIKFGDKXCLMMW-UHFFFAOYSA-N 475.523 3.859 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc(OC)c1OC 6289004 XUPXDHJONDGBLI-UHFFFAOYSA-N 491.525 3.640 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)n1 8442171 ZPNNTJOCPXGWSI-UHFFFAOYSA-N 471.395 3.799 0 40 JHAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 8582643 GGNAEMSQXQYFTF-UKILVPOCSA-N 488.592 3.704 0 40 JHAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3cccs3)n(C)n2)cc1OC 8635491 NFZXVPFPLYSDBV-UHOSZYNNSA-N 466.607 3.774 0 40 JHAB biogenic,in-vitro CCN1CCN(c2ccc(Cl)cc2NC(=O)CCCn2cnc3c(C)cccc3c2=O)CC1 8721180 YIHYYWBNJQKFKR-UHFFFAOYSA-N 468.001 3.919 0 40 JHAB CC(C)(C)c1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8868053 LSAVGHYZOTUUIX-IBGZPJMESA-N 453.560 3.920 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cs2)cc1 9120521 CVHSEROORWKDIT-UHFFFAOYSA-N 462.531 3.859 0 40 JHAB C[C@H](NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1cc2ccccc2o1 9256050 QSWRZCMKZZVNAM-SFHVURJKSA-N 477.590 3.879 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 9284758 OKRDHYAHIQJDIS-INIZCTEOSA-N 452.463 3.826 0 40 JHAB Cc1cc2oc(=O)c(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12 9306678 KUGGVRAMOXZRRX-QGZVFWFLSA-N 463.511 3.792 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1F 9320121 QYQJAZIXPJHOCC-DEOSSOPVSA-N 484.936 3.949 0 40 JHAB COc1ccc(OC)c(-n2c(S[C@H](C(C)=O)C(=O)N(C)C)nnc2-c2c[nH]c3ccccc23)c1 9382531 NBNYRQJLEOQFPC-OAQYLSRUSA-N 479.562 3.571 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1 9405114 JTLGCYLOOWFTCN-UHFFFAOYSA-N 482.363 3.728 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(-n3cnnn3)c2)c1 9413259 QVXRECHTCDYTAI-UHFFFAOYSA-N 482.953 3.783 0 40 JHAB CC(=O)Oc1cc(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc(OC(C)=O)c1OC(C)=O 9438892 JVFLSLZMUINLLY-PNHOKKKMSA-N 492.521 3.623 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1 9516102 FBVGAKJXLICGAD-QFIPXVFZSA-N 483.590 3.680 0 40 JHAB Cc1ccc(SCCNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 9588292 IBMYNSGHYQYPQQ-UHFFFAOYSA-N 490.647 3.543 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1 9633218 KIXBWPGLJFDJMH-QHCPKHFHSA-N 457.486 3.787 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 9703946 DGPMTRRPHFVVCC-UHFFFAOYSA-N 487.641 3.873 0 40 JHAB Cc1cc(C)cc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@H]3CS(=O)(=O)C[C@H]32)c1 9940686 XFWQAJDSKDVDMB-RBUKOAKNSA-N 467.360 3.813 0 40 JHAB O=C(CSc1nnnn1-c1cccc(F)c1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9949549 WRIPTNBZIVAHOE-MRXNPFEDSA-N 454.512 3.926 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC 9974610 KRZHPUOZKPEZRK-SECBINFHSA-N 467.758 3.970 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)CNC(=O)c1sc2ccccc2c1Cl 10901244 LEKIHBVIDBWTIN-UHFFFAOYSA-N 457.983 3.780 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)ccc1F 11465062 YQSDBGVPIVSQMH-UHFFFAOYSA-N 473.522 3.808 0 40 JHAB O=C(CN1CCC(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)CC1)Nc1ccccc1 11526821 BXSJFLFYBJXSCX-UHFFFAOYSA-N 475.568 3.723 0 40 JHAB COc1ccc2c(CCNC(=O)CSc3nnnn3-c3cccc4ccccc34)c[nH]c2c1 11689929 OVNRBMFNOHRELO-UHFFFAOYSA-N 458.547 3.756 0 40 JHAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(Br)cc1 12562102 BZTSATRZBRNHCU-FQEVSTJZSA-N 458.356 3.668 0 40 JHAB CC(C)C(=O)NCCNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 12584236 BLNDEXNLLADORX-UHFFFAOYSA-N 491.919 3.662 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)c1 12738056 YJKSCUNOMQNMAO-UHFFFAOYSA-N 455.536 3.655 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2F)sc2c1CCS(=O)(=O)C2 12804849 WQTMNHSGVSCICM-UHFFFAOYSA-N 476.345 3.550 0 40 JHAB CC(C)CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)cc2)cc1 12993211 ANAZQGSMGGEZEA-LJQANCHMSA-N 474.579 3.849 0 40 JHAB CSc1nc2ccc(NC(=O)CCCNS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2s1 13073252 UHFJNKNOJMJEJR-UHFFFAOYSA-N 493.632 3.877 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2 13121072 MTYCRJKEBUKYDW-SFHVURJKSA-N 463.607 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(-c2ccccc2)cc1 13141207 QFFXCDZRGWPLET-UHFFFAOYSA-N 466.559 3.564 0 40 JHAB C[C@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(Cl)cn1 13165405 KCCRMNAPVDWERU-YWZLYKJASA-N 477.904 3.513 0 40 JHAB Cc1cc2cc(CN(CCO)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498939 DGSQQIJMVUSXTH-VWLOTQADSA-N 474.609 3.566 0 40 JHAB CCC[C@@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499536 QEUGUULLRKPKLA-QHCPKHFHSA-N 464.570 3.914 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1F 13507384 XIDZXFIFBQFGTN-DEOSSOPVSA-N 478.524 3.685 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3nnc(Cc4ccc(OC)cc4)s3)CC2=O)cc1 13517719 WTKPYSJCDQTITQ-MRXNPFEDSA-N 452.536 3.528 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1Cc1ccccc1 14182955 OWOXXUKHLQJPFM-UHFFFAOYSA-N 499.662 3.786 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(CCc3ccncc3)C2=S)cc1 15321328 GCUJXYIMHWSLNN-QFIPXVFZSA-N 460.559 3.664 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 15894241 XDVDTNLLGKCZCX-ZQZVCESGSA-N 469.585 3.630 0 40 JHAB biogenic CC(C)C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1 18131436 WUDNFOZMCZVJAC-HXUWFJFHSA-N 456.612 3.660 0 40 JHAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 19868476 OFZHTQKYIDSWED-UHFFFAOYSA-N 459.370 3.991 0 40 JHAB CCN(c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccccc1 19937935 ZJHVTGKYMPHCMY-UHFFFAOYSA-N 450.560 3.866 0 40 JHAB C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(F)cc1 20107429 AHHRDVIGSJBZRC-GAJHUEQPSA-N 454.523 3.801 0 40 JHAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)CC1=O 20213496 DKZRDVNARJZVOA-INIZCTEOSA-N 482.562 3.899 0 40 JHAB CN1C[C@@H](NS(=O)(=O)Cc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464146 VCYGBRIZVZBDNY-WMZOPIPTSA-N 482.484 3.500 0 40 JHAB biogenic,in-vitro COc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(C)cc1 20486922 RCRCSGRMVJKYQK-UHFFFAOYSA-N 481.965 3.936 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(OC)cc3OC)o2)c1 20894658 MEWNVYKAIJODEH-UHFFFAOYSA-N 491.591 3.759 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 22380516 JKAAPBSQFVBICW-LJQANCHMSA-N 451.386 3.651 0 40 JHAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 22784490 KNDRCXDMWBFHSJ-DEOSSOPVSA-N 471.026 3.572 0 40 JHAB COc1cc(C(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)ccc1OCc1cscn1 23098870 XWPCZJCWVAYWMX-UHFFFAOYSA-N 497.602 3.800 0 40 JHAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccccc2OCCOc2ccccc2)cc1 23324816 XUCJTEWZYVOVKZ-UHFFFAOYSA-N 475.545 3.667 0 40 JHAB COc1ccc(CCN2C[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)CC2=O)cc1OC 24761882 JCKZCUBVGKCECQ-QHCPKHFHSA-N 450.579 3.576 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3csc(-c4ccccn4)n3)n2c1 25078705 YZACPRPJUHMLOC-UHFFFAOYSA-N 460.610 3.571 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 30861550 IRIVGVPVOQBFBZ-UHFFFAOYSA-N 472.998 3.551 0 40 JHAB O=S(=O)(NCc1cccnc1-n1ccnc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32809781 CYZSXNKMJUAYBG-UHFFFAOYSA-N 450.364 3.783 0 40 JHAB O=C(c1ccc(O)cc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 32898928 NCYGQTSGTPPSDI-QGZVFWFLSA-N 460.452 3.885 0 40 JHAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(N4CCOCC4)cc3)n2)cc1OC 33000141 VIIPFNUEIYPYJR-UHFFFAOYSA-N 452.511 3.552 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1 33599788 RIZCHTCCNXTUHP-UHFFFAOYSA-N 474.384 3.547 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2C2=NN(C(=O)CCC(=O)O)[C@@H](c3ccco3)C2)cc1 35684060 XMRDPPWDBIJMNG-OAQYLSRUSA-N 481.530 3.931 0 40 JHAB O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc(I)c1 39773426 LKDGOCGFCOVBCI-UHFFFAOYSA-N 450.305 3.731 0 40 JHAB C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1Cl)CC(=O)N2 40390401 UKYXJSOGYRRRFT-MNOVXSKESA-N 450.326 3.520 0 40 JHAB COc1cccc(-c2c3c(=O)n(-c4nc(C5CCCCC5)n[nH]4)ccc3nc3nc(C)nn23)c1 40398527 UPNOCTOKHCAMMA-UHFFFAOYSA-N 456.510 3.578 0 40 JHAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1C 57289997 WKSJQKFKBVWKHP-GOSISDBHSA-N 488.704 3.910 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)CC2)cc1 57317192 CIJJPWXZBPUZJX-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB Cc1cc(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)ccc1Br 67301084 CSDYMHWBHRWJAO-UHFFFAOYSA-N 474.330 3.602 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cccc(Cl)c3C)C3=C2C(=O)OC3)cc1 71326863 NWADBKJINGGTHZ-HXUWFJFHSA-N 457.939 3.886 0 40 JHAB O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccc(F)cc1 71768733 FYWHESYIDNLBRF-UHFFFAOYSA-N 450.520 3.946 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 100399096 CACUQEVLHKMITF-ZVDIBBGOSA-N 496.563 3.819 0 40 JHAB COc1ccc([C@@H]2N/C(=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1OC 101455959 VSBGFDIIZPIVDE-MWKGPOOMSA-N 460.534 3.984 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102580183 KNCHOJPYVGSHEP-QHAWAJNXSA-N 454.567 3.832 0 40 JHAB CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2C(=O)O)C1=O 102768115 NMPBEPIWKKUHAG-RJGXRXQPSA-N 458.470 3.835 0 40 JHAB COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)[C@H](C)C2 105371793 HEAXKDZPAXOEMH-IVZAMRJGSA-N 455.595 3.735 0 40 JHAB biogenic O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(Br)cc1 113481932 ZYPMQDYXPQGRIY-ZFWWWQNUSA-N 463.422 3.931 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1Cl 216327429 HMBAYOWXXWPQRK-UHFFFAOYSA-N 475.350 3.583 0 40 JHAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1C 223154746 LUGCPGFKEGCCFV-JWQCQUIFSA-N 461.635 3.794 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccco1 223174643 LATKPBXBVIRAGH-LOSJGSFVSA-N 479.650 3.836 0 40 JHAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223195764 DMVHIFSORFNZOL-RPBOFIJWSA-N 477.634 3.576 0 40 JHAB CC(C)Oc1cccc(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c1 223708761 HMTYMTDAFWZOJB-UHFFFAOYSA-N 453.004 3.638 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cc(C)ccc3C)cc2)cc1 224000536 WUGRMGRWKFKOFI-UHFFFAOYSA-N 468.575 3.946 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224153478 LMUUQICJVWMUEE-NRFANRHFSA-N 487.666 3.513 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cccc(N3CCCC3=O)c2)cc1 224320661 XLMGULIBLHVPGM-KQWNVCNZSA-N 459.502 3.502 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224328455 NSVOWIHCCZVOAM-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225067323 ZJTNKTDJZJFUEU-QFIPXVFZSA-N 487.666 3.527 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)cc1NC(C)=O 225300965 CABUCZZJGLQAFD-UHFFFAOYSA-N 452.945 3.549 0 40 JHAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(OC)c(OC)c1 225482244 UOZZDRNTPCGYIT-NRFANRHFSA-N 460.596 3.680 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225487888 GCZPWVLIKQKLII-UHFFFAOYSA-N 487.597 3.881 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1C 225848234 OBALDHRBGBDNOG-UHFFFAOYSA-N 474.579 3.536 0 40 JHAB COc1cccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 260790713 GUAZDDDUDKNVPP-CQSZACIVSA-N 478.621 3.632 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408627013 XIGJDALUEJAVRK-UHFFFAOYSA-N 472.394 3.880 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 408630918 XXVFIFNZIOAKGL-SFHVURJKSA-N 479.558 3.649 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Br)cc3C)o2)cc1OC 408714880 YBWOILUYIXAMKQ-UHFFFAOYSA-N 476.327 3.862 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)C1=O 409238263 WOQJDWUAXUZMJU-KGENOOAVSA-N 473.485 3.827 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O)Nc1ccc(I)cc1 409349276 VJLLLVJPWXZASE-OQLLNIDSSA-N 480.283 3.672 0 40 JHAB COc1ccc(Oc2cccc([C@H]3CN(C(=O)c4ccc(-c5cncnc5)nc4)CCO3)n2)cc1 585262153 QFRKGQDOFOLPNJ-XMMPIXPASA-N 469.501 3.948 0 40 JHAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585275062 VEUPVAGNQJLSKB-RUZDIDTESA-N 471.985 3.648 0 40 JHAB O[C@@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCCN3CCCCC3)c2)C1 585280690 RHRJDXXSDVQDBF-HHHXNRCGSA-N 472.601 3.723 0 40 JHAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CC[C@H]2CCCO2)Cc2ccccc21 643580273 TWUHPTCMUYILHQ-RUZDIDTESA-N 471.642 3.602 0 40 JHAB COc1ncccc1CN1CC[C@H]2CC(=O)Nc3ccc(-c4cnn(C)c4)cc3OCC[C@H]2C1 1534646759 TVLRRXJUYIFULT-PMACEKPBSA-N 461.566 3.740 0 40 JHAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1 633964 NKYFHXZWHLRKHH-UHFFFAOYSA-N 464.378 3.712 0 40 JHAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1OC 2100792 ZFZPWHYOOFMYHL-NVQXNPDNSA-N 491.588 3.685 0 40 JHAB biogenic COc1ccc([C@@H]2[C@@H](C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1 4144350 YCTJMJZFSGZSJA-JYFHCDHNSA-N 480.561 3.744 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 6288849 OGECVYLCRWPZDT-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB CCCCOc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)cc1 8740176 RNTQOGGYJIBDES-FCHUYYIVSA-N 472.607 3.529 0 40 JHAB biogenic COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C 8746688 BTJWGMUDLFROES-UHFFFAOYSA-N 471.535 3.904 0 40 JHAB CCn1c(CSc2nnc(-c3ccccc3F)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 8778655 WFDDRLZCKXYVLY-UHFFFAOYSA-N 461.544 3.788 0 40 JHAB CCOC(=O)CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1 8830145 PDENIBCNFNVHFM-UHFFFAOYSA-N 453.520 3.887 0 40 JHAB Cc1cccc(-n2nnnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)c1C 8881054 QFRBUUSKNWGQJM-UHFFFAOYSA-N 476.562 3.557 0 40 JHAB COc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C 8966343 PKXJOBJHSCRDOJ-MRXNPFEDSA-N 450.988 3.884 0 40 JHAB COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3ON2c2ccccc2)cc1OC 9087636 TVBOVCNRTANOIX-GVAUOCQISA-N 490.512 3.772 0 40 JHAB C[C@@H](OC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc2c(c1)OCCO2 9182446 NNQASCKCIZGQJA-WBVHZDCISA-N 472.925 3.534 0 40 JHAB C[C@H](Sc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C)C(=O)Nc1nccs1 9263472 BRTJDUGBBMLZAO-JTQLQIEISA-N 470.502 3.591 0 40 JHAB Cc1ccc(-n2c(SCC(=O)c3ccc(N4CCCC4=O)cc3)nnc2N2CCOCC2)cc1 9379015 XGSMBZQVOIUVQP-UHFFFAOYSA-N 477.590 3.514 0 40 JHAB CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1 9384985 XIQWZNOFQMYWCA-UHFFFAOYSA-N 453.564 3.739 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(OC)cc3)n2n1 9415185 CPTWHADVDYQZHA-UHFFFAOYSA-N 463.519 3.707 0 40 JHAB CC[C@@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)n1nnc(-c2ccc(Cl)cc2)n1 9449813 UIRLBNHEKDRRMB-IBGZPJMESA-N 496.955 3.551 0 40 JHAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9464595 XHVVDSVYARYLIG-UHFFFAOYSA-N 483.619 3.660 0 40 JHAB COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 9659735 DOXNCCHJSJPKLA-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N[C@@H](C)CCc4ccccc4)CC3)CC2=O)cc1 9668543 JIEPEAGDYQLFQV-XUZZJYLKSA-N 461.606 3.724 0 40 JHAB CSc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)o1 9707579 FGXBQYMQPQLZJL-MRXNPFEDSA-N 488.591 3.510 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)NCc1ccccc1 9716663 ZUMOQZSAFGZALL-UHFFFAOYSA-N 465.575 3.562 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(NC(=O)c2cccs2)c1 9782695 QEUJLPFZWVBRGS-UHFFFAOYSA-N 479.543 3.844 0 40 JHAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849779 RMPFTLZKOFZSSN-UHFFFAOYSA-N 487.873 3.845 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9873711 PFDPYPMWJGCIKJ-INIZCTEOSA-N 472.636 3.980 0 40 JHAB Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)o1 9953341 YMXHBPQWJACWRA-HXUWFJFHSA-N 468.579 3.673 0 40 JHAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 11180162 HIRRRPDMUISMRN-FQEVSTJZSA-N 467.547 3.787 0 40 JHAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)ncnc32)cc1 11665808 YYWLQVHHZIBOIG-UHFFFAOYSA-N 467.455 3.500 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1cnn(C)c1C 12289278 ZXGMDTORYIKBDN-BCCVMWATSA-N 488.588 3.663 0 40 JHAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12486036 OTKLQXSZJRQLEZ-JYFHCDHNSA-N 489.572 3.696 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)c(OC)c1 12488238 BIPCWOXJHXXBOU-UHFFFAOYSA-N 463.357 3.993 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)NCC1(N2CCOCC2)CCCCC1 12521615 DIYCYMIRYKHWBU-UHFFFAOYSA-N 498.697 3.501 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N(C)C)cc1 12526394 GWCMQHSUMBHFOV-XMMPIXPASA-N 485.581 3.976 0 40 JHAB Cc1ccccc1-n1c(SCc2nc3ccc(Cl)cc3n2CCO)nnc1N1CCOCC1 12538436 PXCCEKXIXDZRPW-UHFFFAOYSA-N 485.013 3.700 0 40 JHAB CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1 12565577 OONROWKTWAESTJ-UHFFFAOYSA-N 454.342 3.845 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 12569046 LZWUGYWQEBDSGC-HSZRJFAPSA-N 482.606 3.595 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O 12569401 AMRHSEPVOMRJOK-HHHXNRCGSA-N 490.991 3.605 0 40 JHAB Cc1ccc(NC(=O)C(=O)N(C(C)C)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2Cl)cc1 12641802 BXMADSXRCQGOHV-SIKLNZKXSA-N 471.985 3.860 0 40 JHAB CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1 12768514 WYERMGVMRCKUFJ-INIZCTEOSA-N 451.386 3.903 0 40 JHAB O=C(Nn1cnc2scc(-c3cccs3)c2c1=O)c1ccc(S(=O)(=O)C(F)F)cc1 12771682 NBRZNHNNIYIYQN-UHFFFAOYSA-N 467.500 3.567 0 40 JHAB C[C@@]1(CSc2ccccc2C(=O)NCC(c2ccccc2)c2ccccc2)NC(=O)NC1=O 12773224 PBPKLNGHKREBIB-SANMLTNESA-N 459.571 3.939 0 40 JHAB COc1ccc(-c2noc(CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1OC 12874520 CBMRUMZDUMVJFA-UHFFFAOYSA-N 463.460 3.880 0 40 JHAB CC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496020 VVMGWYLXMCYJLZ-DEOSSOPVSA-N 474.609 3.710 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCO)[C@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500527 MBIJLUPWBUKBGZ-VWLOTQADSA-N 474.609 3.566 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508854 NDZHSWOVOFNSNO-RUZDIDTESA-N 491.979 3.930 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@H]1c1ccc(OC)c(OC)c1 13572420 BQDOOZLIHQPTBH-NRFANRHFSA-N 488.500 3.876 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(CN(c4cccc(Cl)c4)S(C)(=O)=O)cc3)ccc21 13679212 RESUDPXGTFHOCT-UHFFFAOYSA-N 498.992 3.749 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 14201707 UTNOYNASNRMHJK-FQEVSTJZSA-N 493.589 3.685 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)Cc3cccc4ccccc34)cc2)CC1 14202163 DXKKFDGWXBBDJN-UHFFFAOYSA-N 451.592 3.736 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 14252080 VLZOIBHEJGITQJ-NRFANRHFSA-N 499.633 3.636 0 40 JHAB Cc1cc(C)n(C(=O)[C@H](C)Sc2nnc(S[C@H](C)C(=O)n3nc(C)cc3C)s2)n1 17723324 WJEJROLLAKMOQX-OKILXGFUSA-N 450.615 3.807 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1OC 20005453 ZTJIWNFJKNNWKA-LJQANCHMSA-N 476.501 3.510 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)ccc1OC 20025023 FITTVFSQELTLHP-CYBMUJFWSA-N 455.374 3.637 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O)[C@H]1CCS(=O)(=O)C1 21126649 LTWZYRIYMQZODQ-AEFFLSMTSA-N 453.601 3.610 0 40 JHAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CSc2nc(-c3cccs3)n[nH]2)c2ccccc2N1 22276006 SAMXWXALNJFQBK-ZDUSSCGKSA-N 453.471 3.932 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)[C@@H]1c1ccc(OC)cc1 22699696 VJVOGGKMKWPPON-RSXGOPAZSA-N 477.605 3.806 0 40 JHAB COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)cc1OC 22928667 QVDZCKJFEPCGDO-RUZDIDTESA-N 462.598 3.713 0 40 JHAB C[C@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181311 MYUVPTXVXYNBKF-MHECFPHRSA-N 498.599 3.711 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1 24972782 GQNDYDSMORCVCU-CQSZACIVSA-N 450.547 3.819 0 40 JHAB Cc1cc(I)ccc1NC(=O)CNc1cccc(-c2nnnn2C2CC2)c1 24984584 HDPNPBWSPBZNOY-UHFFFAOYSA-N 474.306 3.639 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 25276683 GKYLJXRAZVCGCM-UHFFFAOYSA-N 491.529 3.943 0 40 JHAB COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)cc1OC 27937554 IBSVFGUKHCRHGS-UHFFFAOYSA-N 462.266 3.875 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)C[C@@H](NC(N)=O)c3cccc(C)c3)n2)cc1 32423559 MVSYPRCHRHPQGO-OAQYLSRUSA-N 465.554 3.682 0 40 JHAB O=C1C[C@]2(CSc3[nH]c(=O)sc3[C@H]2c2ccccc2O)C(=O)N1c1ccc(Cl)cc1 32594677 AZWGCKMXUDKCTL-IIBYNOLFSA-N 458.948 3.983 0 40 JHAB CCCN(C(=O)CSc1nnc2n(CCCOC)c(=O)c3ccccc3n12)C1=CCCCC1 32719096 NJOTXVIMKVKNBS-UHFFFAOYSA-N 469.611 3.869 0 40 JHAB CCOc1ccccc1C(=O)N1CCC(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)CC1 32831098 YGBPXCFONHZKDP-KRWDZBQOSA-N 469.969 3.513 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1C 34896172 AIRPPAWOPXCLQZ-UHFFFAOYSA-N 455.559 3.757 0 40 JHAB CCCN([C@H](C)c1ccccc1Br)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 36392320 LLHDIPOVZQCXIU-OAHLLOKOSA-N 489.457 3.861 0 40 JHAB CC[C@H](C)[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 36569751 FSYSBSSTDIDPFK-SJCJKPOMSA-N 468.000 3.887 0 40 JHAB Cc1cc(C)n(Cc2cccc(CNC(=O)[C@@H](C)NC(=O)c3ccc(Br)s3)c2)n1 40154921 TWZZEMJFOLSLSA-OAHLLOKOSA-N 475.412 3.807 0 40 JHAB CCOc1ccccc1C(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1C 41089583 WLQFIRUBBOXVCB-UHFFFAOYSA-N 461.474 3.912 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 56945655 NFEUBKGEKUIEBU-NRFANRHFSA-N 453.514 3.729 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)cc1 57426576 VZXLXAYLHLTRKQ-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3F)c2=O)c1 57428024 RYOOGSOIBOHXLF-UHFFFAOYSA-N 467.522 3.758 0 40 JHAB CCCNC(=O)[C@H]1CCCN(CC(=O)Nc2ccc(C(=O)Nc3ccc(OCC)cc3)cc2)C1 58157823 IIOSWIJAYKTAJK-FQEVSTJZSA-N 466.582 3.514 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 67255396 VCBPCJZNAWFBLN-KRWDZBQOSA-N 482.009 3.974 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(OC)c2)[C@@H](C)C1 71164226 RKJFDYCVQJCMCN-ROUUACIJSA-N 494.592 3.900 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2cn(-c3ccc(-c4nc(C5CC5)no4)cn3)cn2)cc1OC 71768289 MFRJFCXNAOWIDK-AWEZNQCLSA-N 460.494 3.703 0 40 JHAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cnn3cccnc23)cc1 95474850 UUMACTMJQLJPCJ-HNNXBMFYSA-N 455.426 3.658 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(OC)c(F)c2)no1 98211399 YPBJZJLDPBSWDO-UHFFFAOYSA-N 450.426 3.778 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 100689536 XOYSPRJATMPPTQ-MDPIYQRISA-N 483.615 3.610 0 40 JHAB COc1cccc(N2C(=O)C[C@H](N3CCc4[nH]c5c(Br)cccc5c4C3)C2=O)c1 101494988 QTFWCOFXZMARIK-IBGZPJMESA-N 454.324 3.629 0 40 JHAB biogenic O=C(COC(=O)c1cccc(N2C(=O)CCC2=O)c1)Nc1cc(C(F)(F)F)ccc1Cl 114996060 AIDQBULSGSVFHY-UHFFFAOYSA-N 454.788 3.808 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl 223100040 VBMLMSMSYJGRDU-UHFFFAOYSA-N 462.877 3.656 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cccc(C)c2)cc1 223544221 UCBUROOLWWCHAN-UHFFFAOYSA-N 452.576 3.832 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1cccc2ccccc12)c1ccc(F)c(F)c1 223566787 NPFHUNMAOPTEKV-UHFFFAOYSA-N 462.518 3.859 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224218551 GSJWROPAQXFXDH-VWLOTQADSA-N 495.645 3.712 0 40 JHAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 224589491 JGWFFNITPZFTPY-UHFFFAOYSA-N 459.993 3.840 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(CN4CCOCC4)c3)c2)cc1 224727147 OTNULOXUCHDOEF-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225158703 JPAFHRQEBHKZFK-JOCHJYFZSA-N 494.057 3.603 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 225197818 JYEZZHGXQDEWBP-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB C[C@]1(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)CC(c2ccccc2Cl)=NO1 257233936 GRLDVCMQYVHDME-BXKMTCNYSA-N 452.942 3.589 0 40 JHAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCC[C@@H](Cc2nccn3cccc23)CC1 257322133 WESAEDVFIFCVKB-LJQANCHMSA-N 450.558 3.782 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260933966 XJRVUQMEGOBWEM-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1Cl 408617606 BWOQNENUIMUNFS-UHFFFAOYSA-N 461.765 3.511 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4c(C)cccc4C)c3)C(=O)[C@@H]12 408657188 GPXGVYKBHPTHNE-WJFJTQNHSA-N 458.514 3.801 0 40 JHAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 408704585 PZXKSIQSNPUZSY-LJQANCHMSA-N 493.585 3.676 0 40 JHAB CN(Cc1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)S(C)(=O)=O 408705767 NBEPKOILPFUXBZ-UHFFFAOYSA-N 450.866 3.768 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)C(=O)OCC 408750421 MRNDYKLNBSAUOC-ZIAGYGMSSA-N 476.576 3.563 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1)C(=O)OCC 408751217 XTPVLUSWVLEHHJ-ZIAGYGMSSA-N 494.591 3.713 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(NC(C)=O)cc3)C2=O)ccc1Cl 409164253 FPZQGDQCUAHXEW-NVMNQCDNSA-N 487.921 3.760 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409391481 ZUKDKWINKBMLHM-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB O=C(CCc1ccccc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574936 CBKZSPXZZCLIDO-UHFFFAOYSA-N 464.606 3.925 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 2146181 LOKUUAWJTOFCDE-CYBMUJFWSA-N 487.969 3.871 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 2153278 CQBCGGRXHZSKFL-WXVAWEFUSA-N 465.509 3.782 0 40 JHAB biogenic CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(=O)OCC)cc1 2718252 DDXXTTXZLYAUGJ-HXUWFJFHSA-N 458.580 3.753 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCc3ccccc32)ccc1Cl 3319979 RCOWVKQGWBSEKU-UHFFFAOYSA-N 484.961 3.911 0 40 JHAB O=c1cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2scc(-c3ccccc3)n12 3350791 ADAJSSGCPGEATK-LFIBNONCSA-N 492.626 3.541 0 40 JHAB CCCCCCc1nc(SCC(=O)N2CCc3ccccc32)c2c(=O)n(C)c(=O)n(CCC)c2n1 3401413 RBHBKDVLHFJOHP-UHFFFAOYSA-N 495.649 3.704 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OC(=O)c3nn(C)c(=O)c4ccccc34)cc2)c1 3456460 MBWKAPKFIPLVKP-UHFFFAOYSA-N 477.542 3.595 0 40 JHAB CCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2sc3c(c2c1=O)CCCC3 3456701 MYNIRYPEODANOM-UHFFFAOYSA-N 477.652 3.641 0 40 JHAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1 3513438 MARPOQJJZAUBNE-UHFFFAOYSA-N 450.878 3.754 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccc(F)cc1 4388370 ONGNWLKPNKAURI-UHFFFAOYSA-N 475.498 3.581 0 40 JHAB O=C(OC[C@H]1O[C@@H](F)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 4802863 YQWZFUWVRLLLGK-WZYRSQIMSA-N 464.445 3.989 0 40 JHAB Cc1ccc(OCCSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1 8719681 LJHGYVHEYUECNB-UHFFFAOYSA-N 495.626 3.766 0 40 JHAB CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 8791563 MCQRDRZGJWKBLA-GNKBHMEESA-N 486.616 3.941 0 40 JHAB biogenic COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1 8853136 OOPMQPMTBRYCCG-UHFFFAOYSA-N 453.546 3.964 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(-n3c(C)nc4ccccc4c3=O)cc1)CC2 8883645 RREKGUBOSBQIDP-UHFFFAOYSA-N 455.514 3.910 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 8966085 VGDRKJQNYYYRCP-HXUWFJFHSA-N 496.585 3.693 0 40 JHAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 8990552 HAHDYBQGOBOPHE-QHCPKHFHSA-N 469.651 3.536 0 40 JHAB CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 9033147 HGIFSZXSOSGFMZ-NYHFZMIOSA-N 462.502 3.806 0 40 JHAB biogenic Cc1ccc(Cn2nc(C)c3cc(C(=O)NN4C(=O)NC5(CCC(C)CC5)C4=O)sc32)cc1 9056415 WIVJPIPMWWRWRY-UHFFFAOYSA-N 465.579 3.908 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1 9064570 RUCJACDPQVMAQS-FMIVXFBMSA-N 450.549 3.696 0 40 JHAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9302457 MCRUYIMNPLDECF-UHFFFAOYSA-N 471.602 3.795 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C1=N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1ccc(C)c(C)c1 9408400 DJOWLVPSKAFTKB-UYAOXDASSA-N 494.038 3.679 0 40 JHAB COc1ccc(C)cc1CCNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 9447188 UYXGTNCHFNQVMS-UHFFFAOYSA-N 479.558 3.831 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1c[nH]c(C(=O)N2CCCC2)c1 9517123 CSANAKOHQUCBPV-UHFFFAOYSA-N 496.612 3.931 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 9589489 OLLBVYRKJIRYRS-SFHVURJKSA-N 475.998 3.502 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c(c2=O)SCC3)c1 9602994 TZVCRPKBOZASPW-UHFFFAOYSA-N 485.587 3.637 0 40 JHAB CC1(C)NC(=O)N(CCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1=O 9613976 HDVVGYRRHCGFMD-UHFFFAOYSA-N 462.428 3.617 0 40 JHAB C[C@@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1 9634709 OTEGUJLTKZWQFG-DLGAGEGBSA-N 486.952 3.922 0 40 JHAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9666339 XCLTVEYFTLBXOQ-HXUWFJFHSA-N 475.680 3.824 0 40 JHAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 9670915 UBLIALMIKGRUQM-DVECYGJZSA-N 452.576 3.714 0 40 JHAB CN(Cc1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)C1CCCCC1 9799351 SNGFPTXPESZYCE-UHFFFAOYSA-N 458.628 3.752 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2ccccc2)CC1 9832035 PNOKXYJUVKYQNL-AREMUKBSSA-N 457.574 3.508 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 10296148 OVFDVCQMMZBTNR-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 11399716 DVXOOBICXJEJNC-LLVKDONJSA-N 461.765 3.759 0 40 JHAB O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11403544 YMNROANXGIHCTN-BBWFWOEESA-N 469.003 3.823 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc3ccc(F)cc3s2)c1 11440727 FBGOFQSIWSQZSI-UHFFFAOYSA-N 499.973 3.915 0 40 JHAB Cc1ccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 11757717 UPTNIAGHOVGGPW-UHFFFAOYSA-N 457.621 3.915 0 40 JHAB CCn1c(-c2ccccc2)cnc1S[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12506946 LIQKUJNIVUQIHY-IBGZPJMESA-N 484.647 3.584 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)cc1 12508010 XKNARWNAAVPEEA-UHFFFAOYSA-N 468.940 3.656 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)CC1 12599576 XVEIPDBMWRBYJN-UHFFFAOYSA-N 476.529 3.869 0 40 JHAB CCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(Cl)cc1 12630756 NFCRSBSRHHWXAQ-UHFFFAOYSA-N 460.021 3.993 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CC[C@@H](C)C2 12757352 ORAOZMRTPYMTDE-CYBMUJFWSA-N 450.582 3.552 0 40 JHAB CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(OC)c(Br)c1 12771885 UXNVKDDCRZMTSC-UHFFFAOYSA-N 457.346 3.867 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c1 12774509 ZPRCGVKIAOXEJI-FQEVSTJZSA-N 466.003 3.764 0 40 JHAB CN(CC(=O)N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1)S(=O)(=O)c1cccs1 12793075 ZQKWCVOPGCIDQR-HXUWFJFHSA-N 466.531 3.876 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCCn3c(=O)oc4ccccc43)nc2c1 12847578 KMBYDRLZEWSWCW-UHFFFAOYSA-N 477.498 3.525 0 40 JHAB CCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504335 OVAXHLSCAMWCRY-PMACEKPBSA-N 452.525 3.924 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCN3C(=O)c4ccccc4C3=O)[C@H]2c2cccs2)cc1 14182968 KLCMXXAFOAUQJF-UGKGYDQZSA-N 460.511 3.948 0 40 JHAB CN(c1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCCO4)n2)cc1)S(C)(=O)=O 14254691 IUWDMLKMGUVNIS-UHFFFAOYSA-N 459.549 3.620 0 40 JHAB CN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 14877307 NGQNDUMWHWTPJO-VZOQVYJPSA-N 455.967 3.851 0 40 JHAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 15996536 FZNPRUUHSCZNHW-KAOXLYBCSA-N 457.436 3.726 0 40 JHAB CC(=O)c1nn(-c2c(Br)cc(Br)cc2Br)c(=N)s1 16322072 ROSMSVKCTDBZOZ-UHFFFAOYSA-N 455.957 3.903 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1 16347206 WLKOFCRVNJYYGF-UHFFFAOYSA-N 492.041 3.597 0 40 JHAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N(C)Cc1cccc(Cl)c1 16379451 OXISBDZCFRPHSS-KRWDZBQOSA-N 450.004 3.974 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cccc(Br)c1 19856743 BWXZRNOQNTULEZ-UHFFFAOYSA-N 480.153 3.755 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)cc1OC 20005269 BNNWJNUYHPBYSD-QFIPXVFZSA-N 468.575 3.849 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)cc2c1 20109207 KPBUVOHCNAGXHK-UHFFFAOYSA-N 452.530 3.596 0 40 JHAB COc1ccc(CN(C)C(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 20490030 WSPXYAFFPWPNKM-UHFFFAOYSA-N 469.003 3.870 0 40 JHAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F)C(=O)Nc1ccccc1 21225583 IXCMAVFLZFOVHY-AWEZNQCLSA-N 460.458 3.950 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)CC1=O 21529292 TWDBZOVVPONBOX-GOSISDBHSA-N 462.575 3.702 0 40 JHAB COc1ccc([C@H](CNC(=O)Cc2csc(-c3cccs3)n2)N2CCOCC2)cc1OC 22702910 MBHFDKQNDQGQLX-SFHVURJKSA-N 473.620 3.621 0 40 JHAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)cc3)sc2n1 23059859 QKKCXMLMKWSNNW-UHFFFAOYSA-N 480.521 3.755 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 23128285 URQFICUKLVOYLN-GOSISDBHSA-N 493.545 3.570 0 40 JHAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2ccc(Cl)cc2Cl)CC1 23411638 SLRCHPZXKJIDIJ-UHFFFAOYSA-N 466.365 3.939 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113714 YYXSLFMRSKEQTG-QFIPXVFZSA-N 486.933 3.706 0 40 JHAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 26115316 MKFMJFNDEONCQD-UHFFFAOYSA-N 461.609 3.585 0 40 JHAB C[C@@H](NC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1)c1ccc(Br)cc1 26283928 LAKAVIJKZNKVJY-MRXNPFEDSA-N 459.388 3.912 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)cc1OCC 27091281 BQKZEEIAACBXFB-KRWDZBQOSA-N 485.606 3.656 0 40 JHAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1 31065593 IIQYPPUAIRTYBY-LBPRGKRZSA-N 452.290 3.790 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(Br)cc1 31746742 YOVJLPNVOQMREI-UHFFFAOYSA-N 455.399 3.994 0 40 JHAB CN(CCOc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 32999643 MIFGSDUWGLLCBA-UHFFFAOYSA-N 450.560 3.585 0 40 JHAB CCc1cc(C(=O)c2cccc(C)c2)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)s1 35288800 DEQZTYZNMRHZEH-UHFFFAOYSA-N 465.575 3.839 0 40 JHAB CC[C@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC 35377384 FSZVQCDUMDQXKO-PFSWGADMSA-N 462.886 3.998 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1 36550091 HFJAWQAOGQPIPI-CLJLJLNGSA-N 468.557 3.557 0 40 JHAB biogenic CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1 40040033 XVCXYPOTUOEWMH-UHFFFAOYSA-N 490.578 3.546 0 40 JHAB O=C1C[C@H](C(=O)NCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1 40399544 WDAMFLGFEYJRKL-ZDUSSCGKSA-N 458.305 3.563 0 40 JHAB O=C(C1CC1)N1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccccc2)CC1 40488410 DURWSHLEQPNZDE-UHFFFAOYSA-N 471.966 3.886 0 40 JHAB O=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 44171497 UUXIUBHNOYWBNO-ZRAXVTTISA-N 496.882 3.798 0 40 JHAB O=C(NCc1ccccc1)C1CCN(C(=O)Cn2c(SC(F)F)nc3ccccc32)CC1 49632631 DVPWOWDWUMIIEQ-UHFFFAOYSA-N 458.534 3.906 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641184 PAKOTLLFRHYDHD-REWPJTCUSA-N 494.621 3.917 0 40 JHAB C[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 62660619 QCLSLJHEPCLCSB-CYBMUJFWSA-N 493.910 3.831 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc21 64947249 WESRMBQYCFWDEA-UHFFFAOYSA-N 466.028 3.946 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3COCc3ccccc3)ccc21 70005792 XRROBBWNSMLQAT-UHFFFAOYSA-N 450.560 3.656 0 40 JHAB CN(C)CCn1ccc2cc(NC(=O)CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)ccc21 78720187 MDSXDYMNGUMYOD-UHFFFAOYSA-N 467.614 3.668 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@H](N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1 100113937 BAXABKWRVVJNBD-ULCRDSCMSA-N 468.594 3.941 0 40 JHAB O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 102076339 XGJFWKHFKGYKQH-WYIZHRONSA-N 455.938 3.679 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C 107625593 XGVRDUJTBSQARV-UHFFFAOYSA-N 488.411 3.801 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218634660 FYRLKGWBFZAGTM-CNNODRBYSA-N 450.988 3.810 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222643125 QRZBEBVHFCGYLQ-FQEVSTJZSA-N 495.645 3.938 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223189272 YTQRWJFJVCZSLX-NRFANRHFSA-N 494.057 3.748 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1OC 223408563 JRRKFBOTQKLQED-HSZRJFAPSA-N 464.537 3.989 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 223719635 AHXGRHPNCTZNMO-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccc([C@H]2NC(=O)NC3(c4ccccc4)NC(=O)N[C@H](c4ccc(OC)cc4)C23)cc1 223812892 VRJFHYGSFFXABH-QQNJPBSNSA-N 458.518 3.581 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 224000381 HNIGMEKDZKTNKB-LJQANCHMSA-N 456.583 3.979 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224260872 MOVOSPZNGVBUAQ-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1 224318984 JBMKUYOUTDWPCF-NRFANRHFSA-N 485.650 3.512 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NCC(C)C)c1 224450224 FOXCAAXUUXQERG-IBGZPJMESA-N 454.567 3.589 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224737383 HIFAWZVZISKBAU-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 225105325 CGJMJMQSEHTLLN-SFTDATJTSA-N 487.666 3.655 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1 225245947 FNCBPPUORSEPQX-JOCHJYFZSA-N 496.585 3.545 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225484130 IJNXOADTWPLMBM-IBGZPJMESA-N 494.057 3.665 0 40 JHAB S=C(NC[C@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1 225908997 PRCAZHKLFVLJAG-OAQYLSRUSA-N 466.655 3.885 0 40 JHAB COc1ccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 226053416 QBCGPIINHZKJKJ-UHFFFAOYSA-N 482.602 3.909 0 40 JHAB COc1cc(C=c2sc3nc(-c4ccccc4OC)nn3c2=O)ccc1OCCC(C)C 254816090 LKBUFFQURABLGL-UHFFFAOYSA-N 451.548 3.808 0 40 JHAB C[C@]1(O)CN(Cc2cc(OCc3ccccc3)ccc2OCC(N)=O)CC[C@@H]1Oc1ccccc1 257206577 BEBOBPJGZVAAAX-XCZPVHLTSA-N 476.573 3.534 0 40 JHAB O=C(CCn1nc(O)ccc1=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257223265 DWPFSYOTCUBHRB-FQEVSTJZSA-N 472.467 3.707 0 40 JHAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc(-c4cn(C)nc4C)no3)C2)o1 257281781 OQZONVIOACDSLB-GOSISDBHSA-N 461.522 3.991 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)c(C)c3)CC2=O)c1 408641165 KWWHWVOISHIJNX-SXSPYAJSSA-N 488.540 3.808 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1 408650104 ZLHLVWYSQPRHMD-FQEVSTJZSA-N 472.497 3.727 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O 408663496 PVEIVYFZYDTIGL-INIZCTEOSA-N 489.366 3.999 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)c(C)c2)CC1=O 408666456 PRUJOZUTDRYEAG-QGZVFWFLSA-N 470.481 3.763 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(C)cc1 408836823 WAISTMFKLBFZNL-FIWMFUAISA-N 479.602 3.546 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccc(F)cc2)cc1 408926185 PXILWVKRJBIADO-UHFFFAOYSA-N 485.556 3.817 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409023932 NPMXPQCVMLNGDO-UHFFFAOYSA-N 493.025 3.641 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409075741 ZYTNATRQFKBFAV-UJYVDFKESA-O 478.956 3.682 0 40 JHAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1 409206498 KEEZLBSKOAAVJO-STZFKDTASA-N 457.486 3.806 0 40 JHAB CCOCCCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 409388160 KPYHFSZNQVQMFD-UHFFFAOYSA-N 459.395 3.727 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C)C[C@H](Cc4cccc5cccnc45)C3)ccc21 585183486 BZFBYYSTAMLMLV-FQEVSTJZSA-N 487.604 3.598 0 40 JHAB O=C(c1ccc(O)nc1)N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1 588758477 TZMDCXTYCDGFFK-UHFFFAOYSA-N 450.545 3.724 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccc(OC)c(OC)c3)ccc21 643585060 YUZMKJZNFMSVNS-UHFFFAOYSA-N 483.609 3.667 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)NCc4cccc(OC)c4)cc3)CC2=O)cc1 1889149128 WNGUSXRKVYGZLP-HXUWFJFHSA-N 473.529 3.625 0 40 JHAB CC(=O)N1CCC(N2CCCCOC[C@H](Cc3ccccc3)NC(=O)c3ccccc3OCC2)CC1 2037988749 HBQKSZPAXKKOBL-VWLOTQADSA-N 493.648 3.530 0 40 JHAB COc1cc(OC)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccn2)cc1OC 956716 BHTYMRHHTKMEPZ-HSZRJFAPSA-N 476.558 3.676 0 40 JHAB CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2138562 NHYDKYOYHCNBLD-ODXCJYRJSA-N 498.919 3.775 0 40 JHAB biogenic CCc1nnc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)s1 2725944 AQMDKIMRTPKUMK-UHFFFAOYSA-N 450.973 3.584 0 40 JHAB Cc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1C 3347716 OHFDLQWCRZARIZ-UHFFFAOYSA-N 461.561 3.615 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c4ccccc4n3)c(=O)n2[C@H]1c1ccccc1 3628907 ZPIGCYNLQYWEAN-CVGPFBNFSA-N 489.984 4.000 0 40 JHAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(F)cc4)c(=O)n2C3)cc1 4236134 YEZTZIKQJFFUGV-QFBILLFUSA-N 461.493 3.508 0 40 JHAB biogenic,in-vitro COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 8591649 JRLKHUHSZGGJOS-JOCHJYFZSA-N 475.476 3.979 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(c3ccccn3)CC2)cc1OC 8707164 FWWOBIRWJMVWKY-NRFANRHFSA-N 491.617 3.660 0 40 JHAB O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1nc(-c2ccc(F)cc2)cs1 8883175 DIOLNVWWIVRFQK-UHFFFAOYSA-N 452.467 3.614 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C 9126384 AHWZLNXGYKZCRG-HXUWFJFHSA-N 476.562 3.861 0 40 JHAB Cc1ccc(-c2c(NC(=O)CN3CCC(C(N)=O)CC3)oc3ccc(Cl)cc3c2=O)cc1 9129724 ROIXMMHDTNWBJD-UHFFFAOYSA-N 453.926 3.558 0 40 JHAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9292896 PCKYTUNVYIJAOE-INIZCTEOSA-N 479.968 3.785 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)NCCC(=O)NCc1ccc(Cl)cc1Cl)CC2 9306518 ITPDIZMMXHLBAC-UHFFFAOYSA-N 466.365 3.785 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)CNc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1C 9717092 JQJPNMZGVMSZHA-UHFFFAOYSA-N 491.610 3.676 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 9729380 CSZSRILSCAGORM-INIZCTEOSA-N 456.593 3.656 0 40 JHAB CCCn1c(CNC23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9729949 XIQOQUBUYFENTQ-UHFFFAOYSA-N 472.655 3.526 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9761789 NKVMWLSSAPKQEH-UHFFFAOYSA-N 479.386 3.585 0 40 JHAB O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9798519 KLCBKQLBECDFJH-UHFFFAOYSA-N 469.544 3.830 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc(Cl)c1OCC(C)C 9920789 BZLDXYPSIFSCHF-UHFFFAOYSA-N 480.970 3.828 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(C)cc2)cc1 10111190 WITZXQMECRQHFG-UHFFFAOYSA-N 487.666 3.971 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 10545610 VXXMFXUSTHQELY-INIZCTEOSA-N 458.559 3.752 0 40 JHAB CN(C)S(=O)(=O)c1cccc(COC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c1 12270368 ZARCJZIDXLNSQT-UHFFFAOYSA-N 450.463 3.546 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(F)c(F)c2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12389188 KFDBOGVQPZBBPC-GOSISDBHSA-N 493.514 3.572 0 40 JHAB O=C1[C@H]2C3C=CC([C@@H]2C(=O)N1c1ccccc1Cl)[C@H]1C(=O)N(c2ccccc2Cl)C(=O)[C@H]31 12437087 RCHOPRLASICRFS-WSJAGSMOSA-N 467.308 3.721 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)Cn2nnc(-c3cccs3)n2)o1 12470652 YHBWGYGRLJSFFY-JOCHJYFZSA-N 492.605 3.988 0 40 JHAB C[C@@H](CNC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1nc2ccccc2n1C(F)F 12601222 PKRPSTDCLFLVRM-KBPBESRZSA-N 462.522 3.676 0 40 JHAB CCn1c(CCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12603726 SHNSZZIRWHFKLX-UHFFFAOYSA-N 496.555 3.917 0 40 JHAB C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 12742914 OBKXAUWQWNJJTQ-CYBMUJFWSA-N 461.531 3.537 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12754371 RXXAZCWQJLXKDO-UHFFFAOYSA-N 476.346 3.538 0 40 JHAB CCn1c(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)nnc1-c1ccccc1OC 12795483 GNGXDXFWKPTKSK-QGZVFWFLSA-N 488.635 3.727 0 40 JHAB CCC(=O)Nc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OC 12854756 PPGIJIWLDGKZMI-UHFFFAOYSA-N 451.976 3.516 0 40 JHAB CN(c1ccc(OCC(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 12892450 WDIYXFQSAVQJKB-UHFFFAOYSA-N 458.967 3.903 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 12942603 CXOGQPGZDRBKRG-UHFFFAOYSA-N 454.958 3.653 0 40 JHAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)[C@@H]1C 13059134 UCZSISXMKINUAK-OTPAQWSUSA-N 475.699 3.982 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 13112851 DWNDLNURCKZQJQ-QDPGVEIFSA-N 498.539 3.750 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 13112852 DWNDLNURCKZQJQ-LXFBAYGMSA-N 498.539 3.750 0 40 JHAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507056 FHGRLXMQCUOKFR-VWLOTQADSA-N 474.561 3.800 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)CC1 13670729 HMAMXXGJCMDOKJ-UHFFFAOYSA-N 478.998 3.564 0 40 JHAB Cc1oc2cc(OCC(=O)N3CCN(c4ncccn4)CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 13685911 IPELGADOEFHELM-UHFFFAOYSA-N 490.947 3.939 0 40 JHAB CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714830 YJTFNHLYWKGRSG-QGZVFWFLSA-N 459.351 3.963 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2c(=O)cnc3ccccc32)cc1OC 14164171 XETJNZVKKHIODQ-FQEVSTJZSA-N 474.542 3.853 0 40 JHAB O=C(COc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 15316885 MXHFVKPQHDDCEA-UHFFFAOYSA-N 457.596 3.869 0 40 JHAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c(Cl)c2)C1=O 15858466 LAPXAOWOIMDIQQ-HNNXBMFYSA-N 461.971 3.895 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccc(F)cc4)[C@@H]3C2=O)cc1 15996658 ICZYIQCAMFQCRZ-KEZOAJOQSA-N 453.473 3.896 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3ccc(C)cc3n2)sc2c1CCCC2 16689512 MJEXQNSYDFSFGE-CYBMUJFWSA-N 472.592 3.634 0 40 JHAB COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(C(F)(F)F)c3)c(O)n2)c1 16960406 RZWOAKYXHJLTRN-UHFFFAOYSA-N 499.492 3.773 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 19236421 NJNDACNRTMEMKJ-RUZDIDTESA-N 469.593 3.850 0 40 JHAB OCCN1CCN(CCCn2c(-c3ccc(Br)cc3)cn3c4ccccc4nc23)CC1 19939347 HTQACKZLSFVPQQ-UHFFFAOYSA-N 482.426 3.719 0 40 JHAB O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20488958 RHLDAGSCFOZASB-UHFFFAOYSA-N 485.831 3.961 0 40 JHAB O=C(CNC(=O)c1cccc(Br)c1)OCc1nnc(-c2ccc(Cl)cc2)o1 21358104 FELKKABQCJHVGW-UHFFFAOYSA-N 450.676 3.626 0 40 JHAB O=C1CCC(=O)N1CCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 21589711 ZHNWFZYYJYESLR-INIZCTEOSA-N 492.395 3.624 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1cccc(Cl)c1Cl 22250042 YPVVGMPBISIWEM-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)OCc3nc4ccccc4n3C(F)F)C2)cc1 25624509 WSZSOTZUVFKLGN-HNNXBMFYSA-N 479.505 3.584 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 26099825 ZAKWNVNMUOFMKL-HXUWFJFHSA-N 464.635 3.606 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1C(=O)N1CCOCC1 26117753 DKHDYJXKFBXUJN-UHFFFAOYSA-N 461.392 3.989 0 40 JHAB COc1ccccc1-c1cc(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)on1 26237233 JVWZBVBXPVQCHB-UHFFFAOYSA-N 456.520 3.882 0 40 JHAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 27909557 DFARDZXCGUWZHR-UHFFFAOYSA-N 464.576 3.599 0 40 JHAB O=C(c1cnc2n(c1=O)CCS2)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 29255616 GWBIFGQFIVTATJ-UHFFFAOYSA-N 473.023 3.689 0 40 JHAB COc1ccc(OC)c2c1CN(C(=O)/C=C/c1csc(N(C(C)=O)c3ccccc3)n1)C[C@@H]2O 32902684 HTOIXZZTTIMQNW-JTPHSUOKSA-N 479.558 3.934 0 40 JHAB Clc1cccc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)c1 33413901 AROHQGIPKZOVSP-UHFFFAOYSA-N 470.042 3.992 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33437070 KQVUXEQGCBFGFG-INIZCTEOSA-N 453.568 3.837 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1Cl 33563085 QOFHDGNUOLTTOJ-UHFFFAOYSA-N 452.960 3.977 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 35900234 QQDNBAGDPOEDRE-RBHHUKDOSA-N 460.530 3.879 0 40 JHAB O=C(O)c1ccc2c([C@H](C(=O)O)N3CCN(Cc4cccnc4)CC3)cn(Cc3ccccc3)c2c1 36365844 AELZZUOWYXIPDA-AREMUKBSSA-N 484.556 3.726 0 40 JHAB COc1ccc(CCNC(=O)Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)cc1OC 38486514 ZYTCSHHWJNQILL-UHFFFAOYSA-N 467.522 3.640 0 40 JHAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 38828456 GGJMTMGXIXEZGJ-ZOWXZIJZSA-N 479.459 3.500 0 40 JHAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(Br)c1 40943860 XLMQRZPXJAAPHX-UHFFFAOYSA-N 491.367 3.620 0 40 JHAB Cc1ccc(O[C@@H](C)C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)cc1 41089875 HCYLFSVMRGELER-AWEZNQCLSA-N 454.939 3.864 0 40 JHAB COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCN(C(=O)c3ccco3)CC2)o1 44974545 LYQQRAQITKCBIJ-UHFFFAOYSA-N 493.541 3.738 0 40 JHAB Cc1cc(NC(=O)CSCC(=O)N(CCCN(C)C)Cc2ccc(Cl)c(Cl)c2)no1 48343386 DVKVKOVSTVETNN-UHFFFAOYSA-N 473.426 3.942 0 40 JHAB COc1cccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccc(C)c(C)c4)no3)c2=O)c1 48986359 NGTBSVRNYDEPLQ-UHFFFAOYSA-N 460.515 3.938 0 40 JHAB COc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)ccc3=O)n2)cc1OC 49006409 WMGDRWONCZNSHW-UHFFFAOYSA-N 455.268 3.729 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(Cl)c3)CC2)cc1OCC 58006789 ZBLIMFOWJFSEBY-UHFFFAOYSA-N 469.003 3.523 0 40 JHAB COC(=O)[C@H](NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 62594990 KNACNLUXVYEGAF-VQIMIIECSA-N 474.355 3.724 0 40 JHAB C[C@H](CCC(=O)Nc1nncs1)[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 72325593 BJZJKTUVXARCTE-QVRCBYAKSA-N 491.698 3.854 0 40 JHAB biogenic O=C(COC(=O)COc1ccc(I)cc1)Nc1ccc(Br)cc1 72331002 LTNAFLOHNVYCCN-UHFFFAOYSA-N 490.091 3.614 0 40 JHAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 89633469 LAULILVJMKAFMY-XMMPIXPASA-N 467.566 3.820 0 40 JHAB COc1cccc(CCNC(=O)c2cc3c(c4ccccc4n3C(C)C)n2S(C)(=O)=O)c1 96146390 QLWCBMOZIBGLEE-UHFFFAOYSA-N 453.564 3.966 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)CC1 101354226 JWIHJKLHGCZZKZ-UHFFFAOYSA-N 468.557 3.902 0 40 JHAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N[C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)nc2c1 102862210 GOGMWAGXUUDVGR-QKAVXHIFSA-N 451.614 3.501 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12 103687469 WHSDFCINUNUXGN-BBHZHJQOSA-N 451.133 3.761 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1=O 106742460 QBALAESHQGXUDN-NDENLUEZSA-N 468.531 3.920 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 222569846 OEEYLGOBELLMLM-CQSZACIVSA-N 453.764 3.953 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 222670460 BDBMUPQYGRIFEU-UHFFFAOYSA-N 496.585 3.630 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)N[C@@H](C)c1ccc3c(c1)OCCO3)CN2S(=O)(=O)c1ccccc1 222714351 PJXUAHBBOSCUJA-BVZFJXPGSA-N 494.569 3.600 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 222794979 ROSIPOJCVQJFFF-UHFFFAOYSA-N 459.336 3.907 0 40 JHAB CN(c1ccc(OCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O 223381426 MBRYBSXXKSIJNO-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223576830 GQPVHGCGRZRMLG-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223764747 QEMYEDJWRXOSIZ-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 223781321 OFMIRRKCJKZMJL-IBGZPJMESA-N 484.574 3.837 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 224079542 GHJJWDKEXNZJSS-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1 224635696 UNLUGDDCQUABTM-UHFFFAOYSA-N 476.664 3.957 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225419626 JTZQTCBWRNOIEY-QFIPXVFZSA-N 454.567 3.733 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225468764 RNVAPPCQLZOURB-JTHBVZDNSA-N 487.666 3.792 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1 225580790 NSQCVERUOFKJGP-UHFFFAOYSA-N 462.905 3.903 0 40 JHAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)c2ccccc2O1 225888904 PFBXBKDPAYWBGE-VWLOTQADSA-N 452.514 3.656 0 40 JHAB 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)cc1 226405202 JCELJHDYBMNUSS-NHGJLWFOSA-N 472.541 3.964 0 40 JHAB CC(=O)N1CCN(CC(=O)Nc2ccc3nc(C)[nH]c3c2)C[C@@H]1c1ccc(C(F)(F)F)cc1 257199622 AADOPAKCCAGHLE-OAQYLSRUSA-N 459.472 3.734 0 40 JHAB COc1ccc(C2(C(=O)N3CC[C@@]4(C3)CN(c3cccc(F)c3)C(=O)O4)CCOCC2)cc1 257254471 KDFFUVDEUNHKQG-XMMPIXPASA-N 454.498 3.510 0 40 JHAB C[C@]1(O)CCN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)C[C@@H]1Oc1cccc(F)c1 257285516 PHMSFVXBISFIMY-URXFXBBRSA-N 473.545 3.855 0 40 JHAB CO[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCc3nccn3C)cc2)C1 257325840 WUQLQHPAMIKZAA-RUZDIDTESA-N 471.985 3.949 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260821859 WNCAXIIFZPZRLD-JOCHJYFZSA-N 499.677 3.588 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 408668237 VDQKKNWUANBKPB-UHFFFAOYSA-N 494.544 3.838 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1 408833667 SAUUCXJLNMZGGZ-UBXANZILSA-N 497.414 3.869 0 40 JHAB COc1cc(Cl)c(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409385196 IAJHZVZXVVPBJS-JMIUGGIZSA-N 472.950 3.978 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1 409393011 UWYPILFXAMTBRT-UHFFFAOYSA-N 486.546 3.921 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cccc(F)c1F)CC2 643581737 WFBRULBSJOCOMM-QFIPXVFZSA-N 479.612 3.785 0 40 JHAB Cc1ccsc1S(=O)(=O)N1CCC[C@]2(CC(C(=O)Nc3cccc(Cl)c3)=NO2)C1 1260065105 YYZJWGSLYFMARD-IBGZPJMESA-N 453.973 3.648 0 40 JHAB O=C(NCc1cc2c(nc1O)CCC2)N(CCc1ccc(Cl)cc1)C[C@@H](O)C(F)(F)F 1637069740 MYENXZWCAPIQAG-GOSISDBHSA-N 457.880 3.607 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)cc1 704349 GPDFPFXEEFOEFG-UHFFFAOYSA-N 450.472 3.855 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC 897363 NUWGRSILPHRSGW-UHFFFAOYSA-N 462.959 3.803 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@H](C)C2 954961 KBKDTIBIEPSOKG-ZDUSSCGKSA-N 461.536 3.862 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1Cl 2070590 DTHBKLXKANSKQS-JKALPCAWSA-N 456.926 3.591 0 40 JHAB CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2134761 QKQANAPOAKDCJR-IQMFZBJNSA-N 492.528 3.902 0 40 JHAB biogenic NC(=O)COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)cc1 2199584 JDODEGCKCNXMOV-NRFANRHFSA-N 464.861 3.649 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cccc2c1=O 2642315 ARURKVJASVGHDI-UHFFFAOYSA-N 456.454 3.663 0 40 JHAB COC(=O)C1CCN(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)CC1 2663847 ZPHAHBNOSGJNJC-UHFFFAOYSA-N 485.631 3.627 0 40 JHAB COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)cc2)c2ccc(OC)c(OC)c2)cc1 2696688 ZMPRAUDEYIUBEP-UHFFFAOYSA-N 450.491 3.580 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1 3348118 CLWKSVUQSCFVCR-UHFFFAOYSA-N 473.558 3.952 0 40 JHAB O=C(Oc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 3409933 IVHCGZMIFVTAST-UHFFFAOYSA-N 458.319 3.728 0 40 JHAB O=C(/C=C/c1cccc(Br)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 6141436 FXOIIHUGFBTCFT-BJMVGYQFSA-N 459.325 3.692 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 8684958 OOISZMUONVEBLA-UHFFFAOYSA-N 471.557 3.964 0 40 JHAB COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)cc1 8833861 HRXINUJDBUITPV-INIZCTEOSA-N 461.346 3.736 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1 8878258 CYLIDGBOIXUGBR-SFHVURJKSA-N 471.487 3.815 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 8882133 YAGMZLUGOYYAAM-RCZVLFRGSA-N 481.549 3.655 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 9121387 YYANAASGTBPDID-VWLOTQADSA-N 495.620 3.757 0 40 JHAB Cc1cc(=O)c(C(=O)NCCCn2cnc3ccccc32)nn1-c1ccccc1C(F)(F)F 9221230 WALSDRDTRZNDQT-UHFFFAOYSA-N 455.440 3.730 0 40 JHAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OC(C)=O 9260468 TZEYVGUCUIARCR-NVMNQCDNSA-N 459.321 3.543 0 40 JHAB COc1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 9262058 ZZMXVFMULOXQRR-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(N4CCCC4=O)cc3)c2)cc1 9283801 BHPRFBQLWIMPOT-UHFFFAOYSA-N 465.531 3.875 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1cccnc1)CC2 9303541 AUABPFRLTCEZOU-SANMLTNESA-N 492.551 3.602 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)s1 9367071 XTXXQAPWAHKGLQ-UHFFFAOYSA-N 461.381 3.988 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1 9390854 IPJCIBNHYCCDMJ-UHFFFAOYSA-N 454.596 3.755 0 40 JHAB COC(=O)c1ccc(OC)c(Cn2c3ccc(OC)cc3c3nc4n(c(=O)c32)CCCS4)c1 9411146 ASWGCJHEOXRRJD-UHFFFAOYSA-N 465.531 3.699 0 40 JHAB O=C(Nc1nc(SCc2ccccc2)ns1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9577469 HBJVJIMFMVHVBZ-KRWDZBQOSA-N 478.596 3.761 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(Cl)cc(Cl)c1 9631986 KCJDQOFWJUIKRP-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 9642826 VFRKWVVQRYFZPW-JOCHJYFZSA-N 472.574 3.655 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2-n2cccc2)c1 9738561 FTSFDXFXCODVPB-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB Cc1cc(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1cccs1 9884585 YDKZSUFACLCDNG-UHFFFAOYSA-N 452.454 3.821 0 40 JHAB O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)N1c1ccc(F)cc1 10273694 HFBRNYFTLSGTSO-QHCPKHFHSA-N 470.909 3.640 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)c1 10300013 UTFPAUSVBDULAL-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB O=C(OCc1ccc(F)cc1Br)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 10844347 QWEUMKZDTXZEEO-TTXLGFAYSA-N 480.374 3.810 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC(C)CC3)c12 11696185 CFTAFOQPSRVWKF-MRXNPFEDSA-N 458.609 3.700 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](CC(C)C)C(=O)NC(C)(C)C)cc1 12476732 UKVCIMQPMMPAFS-HXUWFJFHSA-N 482.585 3.613 0 40 JHAB O=C(NCC(=O)N(c1ccccc1Cl)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12486391 NPHYSPFPOZHZLM-CYFREDJKSA-N 495.963 3.733 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)c(OC)c1 12636113 PECIQTUCLOGVRB-UHFFFAOYSA-N 474.970 3.848 0 40 JHAB Cc1cc(C(=O)CSc2nnnn2C2CCCC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12678591 MNFWLBQFVRLKFH-UHFFFAOYSA-N 491.621 3.969 0 40 JHAB COCCNS(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)Cc2cccs2)cc1 12752520 QLCFRZVYMGLPLD-UHFFFAOYSA-N 458.605 3.558 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4ccc(F)cc43)cc2)C[C@@H](C)O1 12760823 XZXMBAIHPGHKFD-MDOVXXIYSA-N 464.584 3.591 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O)[C@H]1COc2ccccc2O1 12776828 PLYNQAKZQGLNRU-FNTDYBJHSA-N 479.341 3.986 0 40 JHAB CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 12780278 SAFXLDQCDICHPZ-QGZVFWFLSA-N 457.379 3.723 0 40 JHAB Cc1ccc(Cl)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1Cl 12870741 KTSLGQQCDHSAGW-UHFFFAOYSA-N 482.433 3.736 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 12940206 IPVARPZLBAXSSX-HXUWFJFHSA-N 457.534 3.547 0 40 JHAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)c2c1 12993779 CKXXTGMVGKFMOR-FQEVSTJZSA-N 478.570 3.545 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NCCCc4ccccc4)cc3C2=O)cc1 13117729 DALFRIFHWBSUSQ-UHFFFAOYSA-N 486.524 3.792 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13150825 DEQOFXZJHXHNDL-JOCHJYFZSA-N 453.470 3.575 0 40 JHAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13683148 FIVQKHOZJDMALU-LKUXSMQASA-N 466.603 3.869 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13945665 OAXFVJYNFFNFRQ-NDEPHWFRSA-N 481.552 3.988 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl 14398776 XZMASJJZYJLDJA-UHFFFAOYSA-N 459.351 3.585 0 40 JHAB Cc1c(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C 14429918 XETIQEUHAUVHKN-UHFFFAOYSA-N 478.496 3.814 0 40 JHAB CCOc1ccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1S(=O)(=O)N(C)C 15095173 ZQIVNDNEJKYGMP-UHFFFAOYSA-N 460.531 3.530 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2)cc1 15940993 MKMWZABSVQKJDI-XMMPIXPASA-N 467.591 3.919 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3F)CC2)cc1 18160534 SOPQLIWVVIYOFL-UHFFFAOYSA-N 450.601 3.584 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc(OCC)c1 19818427 QISUNZFHDIXAHF-VXKWHMMOSA-N 451.523 3.587 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20010941 SBYLPCKUMBEUSU-GOSISDBHSA-N 486.565 3.911 0 40 JHAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1 20231424 ZOORPJGCDBFEBN-UHFFFAOYSA-N 494.592 3.508 0 40 JHAB CCN1CCN(CCc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1 20503895 GEQRVRTVRMRGPP-UHFFFAOYSA-N 470.415 3.768 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1 20752264 WMHQJVCXAXBCPF-UHFFFAOYSA-N 495.944 3.998 0 40 JHAB Cc1cc(C(=O)COC(=O)c2csc(NCc3ccccc3)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1 21374342 IPLYZLGNKHXESY-GOSISDBHSA-N 487.603 3.573 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)Nc1cccc(Cl)c1 21555736 ONPFNWAMLMYFNK-UHFFFAOYSA-N 482.949 3.798 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)CCC1=Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1 21653434 BOHYGMMRKZOUFQ-AWEZNQCLSA-N 453.486 3.945 0 40 JHAB CC(C)OCCCNC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232308 HJJCLGYMVHUDMR-UHFFFAOYSA-N 469.003 3.616 0 40 JHAB CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1 22909034 JIIYNAATOPHIPM-UHFFFAOYSA-N 484.666 3.528 0 40 JHAB COC(=O)c1cc(NC(=O)CN(Cc2ccc(OC)cc2)[C@H](C)Cc2cccs2)cn1C 24992551 NRLKVJGLDBXQRA-QGZVFWFLSA-N 455.580 3.954 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](NC(=O)c1c(F)cccc1F)C(C)C 27015778 MVPSZECGTFTCFQ-HSZRJFAPSA-N 454.521 3.897 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 29878794 JLQVRRNGKRIGHF-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccc2c(c1)OCO2 32127406 YMLUGVYRVUTBRU-UHFFFAOYSA-N 460.680 3.800 0 40 JHAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)ccc1OC 32870643 ZLPJRRHENBZFPM-UHFFFAOYSA-N 479.352 3.556 0 40 JHAB CCn1c(COC(=O)Cc2nc(-c3cccs3)oc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 32936197 VKAQFJPMWYLHTH-UHFFFAOYSA-N 488.591 3.617 0 40 JHAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc(OC)cc1 35377883 MIYZYPVNVFLVLL-GOSISDBHSA-N 453.524 3.721 0 40 JHAB Cc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1 35958420 ZLSJYJQIKNDMBX-IZZNHLLZSA-N 452.558 3.857 0 40 JHAB biogenic CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3cc(-c4ccccc4)nn3ccn12 38486967 FWBFVPGYDKEIBA-UHFFFAOYSA-N 472.530 3.952 0 40 JHAB Cc1ccccc1CSCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38853097 WNNWRHUYRYBYDV-FQEVSTJZSA-N 469.028 3.615 0 40 JHAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)N(C)C1=S 39556784 ZOWGYVPXVKWZJS-ODLFYWEKSA-N 489.439 3.836 0 40 JHAB O=C(C1CC1)N1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(F)cc2)CC1 40488414 PUBHXOHTBPTNFL-UHFFFAOYSA-N 473.501 3.511 0 40 JHAB C[C@@H]1CCCCN1C(=O)Cc1ccc(-c2nn3c(CC(=O)N4CCCC[C@H]4C)nnc3s2)cc1 41126957 DMQKRNNRGGWECW-QZTJIDSGSA-N 480.638 3.740 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 44849510 ZLFGTGRSJWPPJT-KOSHJBKYSA-N 466.559 3.670 0 40 JHAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 57122076 RFCJBSJAGLJPRN-WLGONLEPSA-N 485.490 3.979 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1F 57427087 ZQNMXQTYMFIJDF-UHFFFAOYSA-N 467.522 3.676 0 40 JHAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(NC(C)=O)cc1 59099175 DSCKVNHFYFPXLW-UHFFFAOYSA-N 455.540 3.671 0 40 JHAB CC[C@@H]1CCCCN1C(=O)CCNC(=O)c1cc(Br)ccc1I 62626347 YAAYFJQQEDUBNC-CYBMUJFWSA-N 493.183 3.965 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@H](C)C(=O)NCc1ccco1)CC2 80356024 WDNNDLSHEPTVIP-OSPHWJPCSA-N 463.534 3.659 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCCc2ccccc2)cc1OC 217490511 UKXQSRNUAQMSBE-UHFFFAOYSA-N 484.574 3.578 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218670958 QKKZJRGUJBBEID-LVCYWYKZSA-N 454.951 3.641 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222427837 NCBFPRPJTSRYOJ-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223043612 MXYKZKASHBSJLX-QFIPXVFZSA-N 493.629 3.991 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223136452 HDODQKDIBNMIHY-NRFANRHFSA-N 498.020 3.579 0 40 JHAB CCCc1ccc(OCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 223663024 KOABSUDKHDCMCD-UHFFFAOYSA-N 458.502 3.619 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224106884 RXFCGPNTRKLBSM-QFIPXVFZSA-N 499.677 3.606 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224217873 OGKNCIHBVMNFMK-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NCC(C)C)c1 224437414 ICCPHVCRBLPCTQ-IBGZPJMESA-N 473.573 3.998 0 40 JHAB COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 225973001 MMLPNJBNFHTKNB-UHFFFAOYSA-N 462.019 3.774 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1O 245229244 RVEAPPBFAIJQKQ-VYWDLEIRSA-N 476.579 3.820 0 40 JHAB COc1ccc(Oc2cccc([C@H]3CN(C(=O)c4cccc(-c5cncnc5)n4)CCO3)n2)cc1 257264708 LVSVFKHTKYZHHA-XMMPIXPASA-N 469.501 3.948 0 40 JHAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 257280781 OMKYVJJPLLBDPK-FQEVSTJZSA-N 457.379 3.719 0 40 JHAB Cc1sc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(C)(=O)=O)C3)nc1-c1ccccc1 257331070 XRGPPFDQEKXEJX-UHFFFAOYSA-N 490.695 3.973 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1c2ccccc2C[C@H]1C 260743604 MZMPRGDDBGXSNN-OAQYLSRUSA-N 499.677 3.760 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3ccccc32)cc1 260886059 CYCXFFMUMXNHKE-RUZDIDTESA-N 480.586 3.763 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408605422 ITYYNGLWELCSEI-UHFFFAOYSA-N 494.013 3.770 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)ccc1Cl 408606645 LETUBGNJHVTIAZ-UHFFFAOYSA-N 484.965 3.892 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408639383 FWVXEDUQSXKSOH-WDOACZBLSA-N 472.541 3.651 0 40 JHAB Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc(Br)c1Cl 408645879 NAMVTPXGNKGIRD-OAHLLOKOSA-N 479.758 3.941 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1 408651385 AWTANJMQIWQYOX-BMHXQBNDSA-N 452.894 3.671 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408666259 PDODPNDBKMGVNL-IPHXSNPTSA-N 466.921 3.978 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408832145 RITWHKOXSPPKIN-NLZIUFDSSA-N 476.598 3.894 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1CC 409061039 ZPFLGMAVYDCWEF-UHFFFAOYSA-N 481.622 3.903 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccccc1 409076206 ZNNXRUAHHSJWPM-FYJGNVAPSA-N 475.476 3.945 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)cc1 409164504 JLKNRRZXTBTHNF-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 409251714 QHZLJPRTGZJPCZ-UHFFFAOYSA-N 464.031 3.618 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2nccs2)n1C 409351141 WJDOCEVJOIJZHX-VIFPVBQESA-N 471.395 3.800 0 40 JHAB CN(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 409357067 IJZQMTDIDJCLPT-UHFFFAOYSA-N 450.988 3.988 0 40 JHAB O=C1CC2(CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccc4ccccc4c3)CC2)N1 1117778246 PGZIGSUVYXMQNH-RUZDIDTESA-N 480.568 3.543 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccccc1F)CC2 1549166459 DSDFDNDTMUVCLW-QHCPKHFHSA-N 463.553 3.681 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1ccc(F)c(F)c1)CC2 1549168379 WAUDGOATKMTVTE-JOCHJYFZSA-N 469.532 3.676 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(Br)cc2Br)c1 846819 INVALAWPFQWCAY-UHFFFAOYSA-N 493.173 3.728 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 879408 PIWBWWDCFMJGLE-UHFFFAOYSA-N 494.661 3.526 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cccc(C)c3)cc2c1 884871 ZAXVREYFVOXVSD-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB COc1ccc(NCc2nnc(SCC(=O)NCc3ccco3)n2-c2ccccc2OC)cc1 907200 BPWCKSTYGPYBJL-UHFFFAOYSA-N 479.562 3.898 0 40 JHAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 1378182 DSRSDKBXMCTGKE-UHFFFAOYSA-N 454.958 3.856 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1 1501549 ZLVPFHQJLPPWOW-UHFFFAOYSA-N 478.979 3.901 0 40 JHAB CCCCOc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 2093529 JYFQUNOZYMFKRD-RNHFSVANSA-N 480.609 3.819 0 40 JHAB biogenic CCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 2234925 HQUVLNVSNIYUTR-UHFFFAOYSA-N 484.315 3.905 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C1 2349998 MFXINWZTNXNBOE-HUUCEWRRSA-N 484.651 3.698 0 40 JHAB CCCC(=O)Cn1c2c(c(=O)n3c(SCC(=O)OCC)nnc13)C1(CCCC1)Cc1ccccc1-2 2401275 BPQWYAWDBYVARW-UHFFFAOYSA-N 494.617 3.950 0 40 JHAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NC(N)=O 2633555 HRHIQEUPEQUUFD-UHFFFAOYSA-N 489.557 3.809 0 40 JHAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 2657298 DRKIPNUDTIIJLM-WMZHIEFXSA-N 482.540 3.787 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1 3248018 TWSIFQPAVRCBQT-LJQANCHMSA-N 482.602 3.990 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1OC 3418333 ULAIHNVEVQWINN-UHFFFAOYSA-N 487.405 3.728 0 40 JHAB Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3 3495465 BPDTWIPRVUAWKD-UHFFFAOYSA-N 456.593 3.548 0 40 JHAB CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Cc4ccccc4)c(=O)n2C3)cc1 4277705 FOKSEYYYVWFRTE-RBBKRZOGSA-N 484.556 3.883 0 40 JHAB biogenic,in-vitro CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6074639 NONKEXLYEGDNRO-HSZRJFAPSA-N 490.539 3.757 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3C(C(=O)c4ccccc4)=NN(c4ccccc4OC)[C@H]3C2=O)cc1 8437792 IQJNBQQCXJXSGV-LADGPHEKSA-N 469.497 3.711 0 40 JHAB O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccc(F)cc1 8597802 AOBVOQHWRJJNOH-QHCPKHFHSA-N 470.909 3.640 0 40 JHAB COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccccc3)on2)CC1 8623819 QJJDGZPLOYOAFV-GOTSBHOMSA-N 474.605 3.857 0 40 JHAB biogenic,in-vitro Cc1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)no1 8751228 LNQKTDUQOORPAX-UHFFFAOYSA-N 451.504 3.979 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccc(C)cc4s3)o2)cc1OC 8855205 XRDWROPYOJFUSU-UHFFFAOYSA-N 499.574 3.666 0 40 JHAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)c1 8867421 KXOPTLFFYJKCQA-MRXNPFEDSA-N 458.363 3.597 0 40 JHAB COc1ccccc1N([C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1 8880007 VSOKUFUUTVAENV-HNNXBMFYSA-N 474.560 3.750 0 40 JHAB CC[C@H](C)Cc1c(C)sc2nc(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c12 8982772 GSPUTXDYGVSSAU-AAEUAGOBSA-N 494.664 3.648 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)C2=O)cc1 9056679 OEDFEQBGQKZJEI-CUNXSJBXSA-N 455.514 3.929 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9155199 PGPGDMSJVIWWIX-UHFFFAOYSA-N 488.569 3.731 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)N3CCc4ccccc43)n2C)C(C)C)cc1 9263367 KRXORMMLIVGEPC-JOCHJYFZSA-N 479.606 3.632 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)nc2c1 9284824 NXIUYPNRHKRMGY-CQSZACIVSA-N 483.575 3.501 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9289780 JFLIGSBDIAJZJJ-QWHCGFSZSA-N 487.969 3.808 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)cc1 9382514 FDMWBWWQSIYSNZ-GOSISDBHSA-N 463.563 3.812 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1 9414782 BLVNBBKUEIWOON-UHFFFAOYSA-N 495.601 3.857 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3cccc(C)c3C)C(C)C)CC2)cc1 9459604 FOVUJSMHBJYLJV-DEOSSOPVSA-N 485.650 3.792 0 40 JHAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9492729 QAYPNFCOEQPRKM-UHFFFAOYSA-N 495.605 3.672 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(NC(C)=O)cc1 9514930 ZDKMQRFEAXOVLB-SFHVURJKSA-N 489.541 3.703 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)CC1 9526151 IWGKKHCGBUAVKY-UHFFFAOYSA-N 457.596 3.725 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3[nH]2)c1 9546196 FEHUAQBEGJVCQA-UHFFFAOYSA-N 452.989 3.978 0 40 JHAB Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)nc2n1 9596446 OIGIVTMTDUUKRH-UHFFFAOYSA-N 493.511 3.521 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@H](c2cccc(O)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 9601984 VYCFDYQPOBFNRD-JOCHJYFZSA-N 454.490 3.982 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1 9641963 DJBJFGLGULOEOI-RUZDIDTESA-N 485.650 3.745 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc(Br)cc1 9660704 OHSWBZQHWDCELD-UHFFFAOYSA-N 499.752 3.661 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)c1 9670766 UJTZVVFUPWLGAP-UHFFFAOYSA-N 450.727 3.775 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1 9671281 AOCPJEXWPQAYPL-UHFFFAOYSA-N 471.469 3.585 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)[C@@H]1CCCN1C(=O)c1cccs1 9712001 CVNWITBHRGXFKH-IBGZPJMESA-N 473.551 3.931 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 9721053 SZQOKINHIQBNBM-UHFFFAOYSA-N 480.005 3.537 0 40 JHAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 9912060 GTCCVNDDITVKHA-UHFFFAOYSA-N 465.575 3.725 0 40 JHAB C[C@@H]1CN(C(=O)CSCc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)CCO1 9936467 HDGQOEUOBZRJDC-GFCCVEGCSA-N 494.436 3.895 0 40 JHAB COc1ccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1 10275392 RIPFMYZEPMUHRL-HNNXBMFYSA-N 459.593 3.923 0 40 JHAB CCCn1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 12322657 HKWOZQDTDBXQRM-UHFFFAOYSA-N 454.571 3.848 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 12552684 HKLQSFUBFJGNSO-UHFFFAOYSA-N 460.965 3.915 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1 12604616 XMZZAJMFEGCOHQ-UHFFFAOYSA-N 455.488 3.640 0 40 JHAB Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)c1 12701357 JUHZOODEAJZPJD-SFHVURJKSA-N 464.545 3.577 0 40 JHAB CCC[C@@H](CNC(=O)CSc1nnnn1C[C@H]1CCCO1)c1ccc(Cl)cc1Cl 12730159 ZOGMYPTXNMMMEE-DZGCQCFKSA-N 458.415 3.951 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)Nc3cccc(C(=O)NC4CC4)c3)nc3ccccc32)cc1 12789707 BCGCCXMKQPHYME-UHFFFAOYSA-N 482.540 3.858 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13023466 FMYSVLHXADIXLS-VWLOTQADSA-N 470.577 3.901 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)sc2c1CC[C@@H](C)C2 13137875 DBQUAZWZKIUTRY-CQSZACIVSA-N 461.559 3.698 0 40 JHAB Cc1cc(C)c2cc(CN(CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499077 UBBJISUHERUFOZ-QHCPKHFHSA-N 452.603 3.828 0 40 JHAB O=C(c1ccco1)N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 13504786 QDRSUTMKXUTBQM-JOCHJYFZSA-N 480.931 3.654 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)cc1 13841790 IBLBEPDGGOZGKH-UHFFFAOYSA-N 460.943 3.955 0 40 JHAB COc1ccc(/C=C2\N=C(SCC(=O)N3CCCC3=O)N(c3cc(C)cc(C)c3)C2=O)cc1 13985759 AQQLCLDVKFHCNR-STZFKDTASA-N 463.559 3.938 0 40 JHAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(Cc2nnc3n2CCCCC3)CC1 14093564 MROWQWDKLQZENW-UHFFFAOYSA-N 457.644 3.559 0 40 JHAB CCOC(=O)/C=C1/C=C2C=C[C@]3(CC(C)(C)N/C3=C\C(=O)OCC)C(OC)=C2CC(C)(C)N1 15022480 MWMJUPIMVFFISU-NLISZABZSA-N 456.583 3.807 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1Cc2cc(Cl)ccc2O1 15610935 FYWJZSAOWNSQAN-OAQYLSRUSA-N 463.987 3.523 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(OC)c(OC)c3)cs2)c1 15881049 PPULCISWPSYIOA-UHFFFAOYSA-N 457.508 3.611 0 40 JHAB Cc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCCC1 15981820 LVYPBNBEIKCLJV-UHFFFAOYSA-N 474.623 3.868 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)sc(C)c1C 16006841 PPOUHHACDPJFQB-OKILXGFUSA-N 480.608 3.592 0 40 JHAB Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)s2)cc1 16695618 LANDEZGQJLANHP-JOCHJYFZSA-N 467.576 3.545 0 40 JHAB O=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)N1CCN(c2ccc(F)cc2)CC1 17170318 OUAZUHYAARSGGA-UHFFFAOYSA-N 456.930 3.753 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1 17250269 DFLZHENBZIJGNQ-UHFFFAOYSA-N 450.476 3.912 0 40 JHAB aggregator CCC(C)(C)n1nnnc1[C@@H](c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19499675 OLLAAICHBRZBRJ-XMMPIXPASA-N 462.598 3.763 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19940631 VZMVJQLPZIDJPY-SANMLTNESA-N 499.619 3.940 0 40 JHAB Cc1ccc2oc(SCc3noc(CCC(=O)Nc4ccc5c(c4)C(=O)N(C)C5=O)n3)nc2c1 21355516 DRONULLCYDJBIB-UHFFFAOYSA-N 477.502 3.609 0 40 JHAB O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1cccc(I)c1 22984729 VRPUSYPBWPPECD-UHFFFAOYSA-N 465.316 3.580 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc(C(F)(F)F)cc1)C1CC1 24441716 LLKCZUYFIASZLC-UHFFFAOYSA-N 468.497 3.531 0 40 JHAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nn4cnnc4s3)c2)cc1 24983196 PTABXFDADVWLKO-UHFFFAOYSA-N 470.580 3.890 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 32727344 QGKIYBDYVJIECQ-NRFANRHFSA-N 482.581 3.910 0 40 JHAB CCCCn1c(COC(=O)c2sc(-c3ccccn3)nc2C)nc2cc(S(N)(=O)=O)ccc21 32860322 VAZYLSYJCHRWSQ-UHFFFAOYSA-N 485.591 3.668 0 40 JHAB O=C(O)c1ccc2c([C@H](C(=O)O)N3CCCN(c4ncccn4)CC3)cn(Cc3ccccc3)c2c1 36355055 RKEOZXLPFHMUMW-XMMPIXPASA-N 485.544 3.516 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC)c(Cn3nnc4ccccc43)c2)N1 36368048 GDXKOVXXFUPZQA-WIOPSUGQSA-N 467.529 3.746 0 40 JHAB biogenic CCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)c(Br)c3)no2)c1=O 38653071 OJSZZLFKCQACOZ-UHFFFAOYSA-N 473.302 3.963 0 40 JHAB O=C(NC1CCCC1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 38655142 QEUHJDCEUARQQO-UHFFFAOYSA-N 454.017 3.585 0 40 JHAB Cc1cc(NC(=O)CN2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)n(-c2ccccc2)n1 40149605 UNOUQOICVFFHQZ-KRWDZBQOSA-N 497.397 3.627 0 40 JHAB COc1cccc(-n2ccn3c(SCC(=O)Nc4ccc(C)cc4Cl)nnc3c2=O)c1 46047560 PDAZGWJPZJRJSD-UHFFFAOYSA-N 455.927 3.581 0 40 JHAB CC(C)[C@@H](NC(=O)CSc1ccc(C(=O)N2CCCC2)cn1)c1ccc2c(c1)OCCO2 48331549 KRVVILCTTDULRA-HSZRJFAPSA-N 455.580 3.694 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)CC2)cc1 57316509 VNIDAZCEFZFVOY-UHFFFAOYSA-N 488.613 3.713 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414712 LBGQPOKEHJWTND-VWLOTQADSA-N 463.578 3.821 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986152 WLINOSNKAHRJQT-HSZRJFAPSA-N 486.977 3.930 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)c(OC)c2c1OCO2 66087940 QUMGNFDRBOKFCB-ZDUSSCGKSA-N 454.410 3.535 0 40 JHAB COc1cc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc(OC)c1OC 67246442 KEEVAJQTACMELY-UHFFFAOYSA-N 452.511 3.577 0 40 JHAB COc1nn(C)cc1C(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 70635581 LBUMSGDIOCFAIV-UHFFFAOYSA-N 487.482 3.662 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)C1 103121005 OLTATTFFVKTAMH-YVSFHVDLSA-N 463.065 3.673 0 40 JHAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(C)CC1 107045014 CCUHTPCDALQJLG-MUGJNUQGSA-N 487.645 3.860 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nnc1N1CCOCC1 108954908 ZRPTWVFNIZTGCU-SSTJLMRISA-N 469.655 3.834 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223119145 GDUVSVQNMPTLPF-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223206115 AFVOUTHJZMBEDU-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 223506753 OTCPNFDGOKEYLS-JOCHJYFZSA-N 493.629 3.744 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccccc2C(C)(C)C)cc1 223739251 WKZGXJOFKDHPBZ-UHFFFAOYSA-N 450.626 3.522 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)c2)cc1 224583866 XGIYOLIIZRGGAV-UHFFFAOYSA-N 493.629 3.582 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccccc2)cc1 225031268 BTQRZADAKHRHHS-UHFFFAOYSA-N 497.598 3.833 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225187345 YTSYQKPKGLHEIR-UHFFFAOYSA-N 459.336 3.907 0 40 JHAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)N1CCN(C/C=C/c2ccccc2)CC1 225742609 OTFVEAOSCYGAHU-QPJJXVBHSA-N 466.379 3.622 0 40 JHAB CC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500503 RZTHVDNSDWKQBT-XMSQKQJNSA-N 482.585 3.789 0 40 JHAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)C3CCN(Cc4ccccn4)CC3)[C@H]1CCCC(=O)N2 257219992 DJCOZDJWJLHSNM-QQNWGBJXSA-N 460.622 3.565 0 40 JHAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)C(C)(C)n3cncn3)C2)n1 257232780 GMJJIPCAZCEQIO-KRWDZBQOSA-N 453.978 3.596 0 40 JHAB COc1ccc([C@@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CCN2C(C)=O)cc1 257249435 JIHWNPMTHVUMAE-VWLOTQADSA-N 460.534 3.726 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)Cc2ccccc2)cc1 408625625 WKSAVHRMBCSBGQ-UHFFFAOYSA-N 481.574 3.873 0 40 JHAB CSc1nc(N2CCCC2)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)sc2n1 408636932 WHMBADAGWCDEHS-UHFFFAOYSA-N 453.637 3.971 0 40 JHAB COc1cccc(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)c1 408662364 XYDJSFOEMREJHF-HNVLXTKVSA-N 490.943 3.642 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)ccc1F 408695628 WWNUATJFXLHOKI-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1)c1ccccc1 408706265 YXNWBCIYKCITCE-IBGZPJMESA-N 495.601 3.587 0 40 JHAB CN1CCN(C(=O)c2ccc(CNC(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)cc2)CC1 506500175 OOGXRUYDTQTOSZ-UHFFFAOYSA-N 497.599 3.599 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)cc1 524728996 CGWPFJIZOFQJOI-MAFNXUKGSA-N 495.645 3.520 0 40 JHAB biogenic CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3cccc(F)c3)CCO2)C1=O 643557577 UUNXIQUPQLBMNL-MHZLTWQESA-N 468.569 3.620 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCOc3ccccc3)ccc21 643583645 GVXYCQRWBKWKRT-UHFFFAOYSA-N 453.583 3.529 0 40 JHAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCCC1 633953 SCKFDFROAQLHTH-UHFFFAOYSA-N 456.399 3.844 0 40 JHAB COc1ccc(CCNC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1OC 907800 HRWOXDQXELKEAZ-JOCHJYFZSA-N 495.645 3.952 0 40 JHAB CC[C@@H](C)NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 920275 QZIPLSRBIZDWGP-OAHLLOKOSA-N 481.574 3.703 0 40 JHAB CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(Br)ccc2OCC)CC1 944425 DMSWWBDXNNXANC-UHFFFAOYSA-N 469.401 3.757 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)C2)cc1 1333907 RDEXZEWGGZGQDX-GOSISDBHSA-N 462.941 3.545 0 40 JHAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)CC)ccc12 2094260 BNJFGHNPNXXXKQ-MWTRTKDXSA-N 457.548 3.962 0 40 JHAB biogenic CCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)nn1C 2765044 WNWLCLAXXRCBJZ-UHFFFAOYSA-N 497.360 3.957 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1 3315304 VNYHLDLRFVGDTB-UHFFFAOYSA-N 456.527 3.772 0 40 JHAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6320826 IQZFNZQDGNZITE-UHFFFAOYSA-N 467.591 3.787 0 40 JHAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NC[C@H]2CCCO2)c1 6442740 FGUHRDIBAQRUPK-OAQYLSRUSA-N 479.602 3.663 0 40 JHAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccc(OC)cc2)cc1 6500770 RASLJPRMYGDCGI-NRFANRHFSA-N 455.580 3.830 0 40 JHAB CCCCCCn1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nc2ccccc21 8759544 KVDGHAIYSBPZHH-UHFFFAOYSA-N 453.568 3.545 0 40 JHAB CCn1nc(C(=O)O[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)c2ccccc2c1=O 8806117 NOBYLZSTDQWCJQ-HSZRJFAPSA-N 457.486 3.962 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 8824919 MLJUOQHKFBEYBO-UHFFFAOYSA-N 477.330 3.931 0 40 JHAB COc1ccc(C(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)s2)cc1 8860171 LGISZBOLTLXMMG-MRXNPFEDSA-N 482.587 3.822 0 40 JHAB O=[N+]([O-])c1ccccc1/C=N/Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1 8872876 DAJCEUFZIZNXEQ-LPYMAVHISA-N 499.329 3.569 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1 9153588 VUCLNPJRBJEFOU-UHFFFAOYSA-N 480.568 3.886 0 40 JHAB O=C(c1cc2ccccc2cc1O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 9170166 VHZTYDJIKBBTMA-UHFFFAOYSA-N 464.465 3.711 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccccc43)cc2)c1 9191825 NOKRIBXBAWTHJK-UHFFFAOYSA-N 469.544 3.511 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O 9206866 SBLQJEUSJSWBNB-UPCLLVRISA-N 452.580 3.849 0 40 JHAB CC(C)[C@@H](NC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccccc2[nH]1 9255046 WWNVTYVEPULXQK-LJQANCHMSA-N 452.939 3.537 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)C1=O 9257936 SSPRMCHZTRQZFR-AJTFRIOCSA-N 469.497 3.643 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)n2CC)NC(=O)N[C@@H]1c1cccs1 9284636 SOYJMABUMOXXGV-GOSISDBHSA-N 469.592 3.990 0 40 JHAB COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)N5CCCCCC5)CC4)c23)cc1 9337887 WKIMCTLFNOJRSA-UHFFFAOYSA-N 487.651 3.610 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCSc1ccc(Cl)cc1 9396739 XTPPERFVHCAIQS-UHFFFAOYSA-N 485.027 3.881 0 40 JHAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)cc1 9450191 QIONITHPDBNNOU-FDDCHVKYSA-N 460.596 3.766 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc2c(c1)OCCO2 9468272 GYTYVXVCZOVTFQ-UHFFFAOYSA-N 482.514 3.672 0 40 JHAB Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2s1 9494460 HGTWGFGWPOEZMY-UHFFFAOYSA-N 451.957 3.531 0 40 JHAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 9503280 ZOAUGESNGZTTMZ-UHFFFAOYSA-N 487.597 3.881 0 40 JHAB CCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 9519044 CDWBQUSBNXWJHL-AWEZNQCLSA-N 460.376 3.637 0 40 JHAB Cc1nnc(NC(=O)NC[C@@]2(C)C[C@@H](NC(=O)Nc3nnc(C)s3)CC(C)(C)C2)s1 9684680 UJAJSJBQDNCILF-SGTLLEGYSA-N 452.610 3.535 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9745868 NAKJJQJJBRMJSU-QFIPXVFZSA-N 471.623 3.608 0 40 JHAB Cc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1C 9747841 UZZHFMIKYMVKRY-IBGZPJMESA-N 478.014 3.645 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1 9761707 YHNGNPXGARBHPQ-UHFFFAOYSA-N 482.436 3.504 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1-c1cccs1 9796799 IFBNPOCDIJJZGI-UHFFFAOYSA-N 492.630 3.840 0 40 JHAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(F)ccc21)Nc1ccc(F)cc1 9856883 UFTKYBMGDUXRBX-UHFFFAOYSA-N 472.444 3.890 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccccc1SCC(=O)NC(C)C 9867265 ZOHXRKKZGKOSFA-UHFFFAOYSA-N 472.998 3.856 0 40 JHAB CCOc1cc2c(cc1NC(=O)C1CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC1)O[C@H](C)C2 9884589 UCONZJYUGWSYPS-CYBMUJFWSA-N 490.486 3.720 0 40 JHAB COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 9933825 OYHUOZDJIOSKGQ-CXUHLZMHSA-N 474.560 3.942 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccccc3Cl)nnc12 9968942 ZIEHOSIJNZYJEY-UHFFFAOYSA-N 451.958 3.993 0 40 JHAB CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 10099469 LTJYFGGMEJJFJB-UHFFFAOYSA-N 471.560 3.617 0 40 JHAB CCOCCCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n(C)c3nc12 10271956 HTVPHDHFVDRLNQ-UHFFFAOYSA-N 478.380 3.548 0 40 JHAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1Br 10283619 FRSDLSPJSTZSKD-UHFFFAOYSA-N 465.325 3.782 0 40 JHAB COc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2nnc(C)s2)c1 12474636 KMRQRIPEXAPTEV-UHFFFAOYSA-N 485.570 3.918 0 40 JHAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12748598 RAXPXNLVYSKNIJ-AZUAARDMSA-N 462.575 3.556 0 40 JHAB CSc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 12823127 QSPMURAHMDIIDJ-UHFFFAOYSA-N 454.621 3.543 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N(C)Cc3ccccc3)CC2=O)cc1 12862424 JPBHZAUDRLNWNO-FQEVSTJZSA-N 457.530 3.959 0 40 JHAB CN(C)CC(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1 13006732 WGKFGZNGEPENDU-UHFFFAOYSA-N 481.394 3.510 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031435 BJMMSILUANKWHZ-VWLOTQADSA-N 475.549 3.970 0 40 JHAB O=C(COC(=O)c1ccc(-c2ccc(F)cc2)o1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13037782 IGMCDTDWQGZCIC-UHFFFAOYSA-N 474.242 3.813 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(-n4nnc(-c5ccc(Cl)cc5)n4)c23)C1 13097161 UYMVIQUDBLRMHP-CQSZACIVSA-N 482.013 3.944 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1S(=O)(=O)N(CC)CC 13108300 GUXTVSBMVVKUCM-OAQYLSRUSA-N 476.595 3.926 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 13139374 YJZDLEPVJZWFFW-UHFFFAOYSA-N 497.802 3.659 0 40 JHAB COc1ccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1S(=O)(=O)N1CCCC1 13147847 KBWHSROKCLEDKM-UHFFFAOYSA-N 460.886 3.987 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 13395804 IPJAFOHYWFOVAD-AVJFOWIRSA-N 460.917 3.859 0 40 JHAB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccccn3)c3cc(Br)ccc32)cc1OC 13591384 WSFQEACZTMHOLI-XMMPIXPASA-N 497.345 3.869 0 40 JHAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCc2ccccc2)c2ccccc2N1 13629256 TZTSDKCPVMQJDX-QHCPKHFHSA-N 456.546 3.515 0 40 JHAB CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 13856728 TTYWBDMNNLUUGM-KRWDZBQOSA-N 456.926 3.557 0 40 JHAB COc1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N(C)C 14125714 OYEIVJWKKBVBBU-UHFFFAOYSA-N 456.520 3.755 0 40 JHAB O=C(CSc1ccc2c(c1)CCC2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14228355 CNXBVFBPXRQILC-UHFFFAOYSA-N 481.021 3.816 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 15014139 GICOSEUCOKLLPC-VWPQPMDRSA-N 463.578 3.524 0 40 JHAB COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1 16047505 IQMNBYIVAJZHEZ-UHFFFAOYSA-N 465.579 3.683 0 40 JHAB Cc1cccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(OCc5ccccc5)cc4)nnc23)c1 16838084 DXHCKAFYHBTNTI-UHFFFAOYSA-N 492.539 3.674 0 40 JHAB CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O 16840208 SPQHUGHMDFUMHP-UHFFFAOYSA-N 478.593 3.620 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 18244847 TUZCWSSTLFAZAL-MBPAZGTNSA-N 490.556 3.969 0 40 JHAB CC(=O)N(c1nc(COC(=O)C[C@H]2CCS(=O)(=O)C2)cs1)c1c(C)cc(C)cc1Cl 19608205 FESACQXUSLKINS-OAHLLOKOSA-N 471.000 3.966 0 40 JHAB Cc1c(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(=O)n(-c2ccccc2)n1C 19626948 WZFCJNGYYHVZCD-UHFFFAOYSA-N 454.530 3.709 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)cc2c1 19822917 DGRSWBRBPQTJLQ-UHFFFAOYSA-N 470.683 3.822 0 40 JHAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC(C)C)c3)ccc2s1 20024725 YIVFOLIVXHAQBF-UHFFFAOYSA-N 462.549 3.636 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 20150699 IGDYNVPJCWRFIT-SMOZNVCYSA-N 456.564 3.699 0 40 JHAB CC(C)Oc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20458059 BQUQXRUYDRCATJ-QHCPKHFHSA-N 458.624 3.765 0 40 JHAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OCC 20459949 BIERIHBWJGLFIG-UHFFFAOYSA-N 470.551 3.646 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)NC(C)=O)cc1 21402073 BJAUXRSMVIUAGZ-DEOSSOPVSA-N 487.622 3.854 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(OC)c1 22568994 DIDOWIZVVWXCAZ-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)c1C 22791806 UGSJQYDKVPICCW-UHFFFAOYSA-N 499.615 3.751 0 40 JHAB CN1CCN(C2(CNC(=O)COc3ccc4c(=O)c(-c5ccccc5)coc4c3)CCCCC2)CC1 22935621 ZXSXQNGHVALGJT-UHFFFAOYSA-N 489.616 3.905 0 40 JHAB biogenic CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)N1CCC(C)CC1 26118830 OAHWUYNEUWFJCH-UHFFFAOYSA-N 462.593 3.853 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)c2ccccc2)CC1 28207077 YGJLYMBQBKOYSI-HXUWFJFHSA-N 491.613 3.798 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c1 32640273 OKISEBLJIHTBDX-MOPGFXCFSA-N 464.012 3.670 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C[C@@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)n2)cc1 32894943 VRIFGXNCMPEJCT-WMZHIEFXSA-N 471.001 3.955 0 40 JHAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2c3cc(OC)ccc3n(C)c2c1=O 33287541 XEVWNNKNJNUMFK-UHFFFAOYSA-N 466.563 3.965 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4cccc(C(=O)OC)c4C)c3C)C2=O)o1 35104447 FTPGUVDIDSRKKZ-NDENLUEZSA-N 491.500 3.662 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)N[C@]23C(=O)Nc2ccccc23)cc1 35877482 FFOALPJGGMCZEU-CNISOWAESA-N 469.541 3.870 0 40 JHAB biogenic O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3ccncc3)CC1)cn2Cc1ccccc1 36353677 KFEPFILQNGACMK-SANMLTNESA-N 484.556 3.726 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCCCCC1 40059725 WIFIDZNNBRVJNJ-UHFFFAOYSA-N 456.524 3.562 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4cn5c(n4)CCCC5)c3)cc2)C[C@@H](C)O1 40156285 JCXKNIRYMXDZBU-RTBURBONSA-N 494.617 3.937 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2cc(Br)ccc2OC)c1 57333612 SKXMRNKGTBDPMF-XBXARRHUSA-N 475.339 3.733 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197326 QWLTUMCFUKPJGO-OAHLLOKOSA-N 466.339 3.506 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67205049 ZCOQNGZTFIKOCJ-DEOSSOPVSA-N 496.995 3.536 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101177897 YTMIKUOTNPXFGS-AKFKNWHVSA-N 460.486 3.764 0 40 JHAB CCOC(=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 102077919 VSCLKHKOGHPCTC-RCQJKQRMSA-N 456.498 3.673 0 40 JHAB COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)C1=O 205678127 JPMWCQQDFJKDNS-RGVLZGJSSA-N 484.530 3.539 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 223583541 OSNFRVKIDGYDLX-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB Cc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 223723536 PCDASDBGLACDGW-UHFFFAOYSA-N 456.539 3.662 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)ccc1Cl 223948106 GMEFYPHMDVZHIT-UHFFFAOYSA-N 487.346 3.685 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 224033876 AXFMEDGQSVWNCG-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224169194 NELFGWFMSHXFFG-RUZDIDTESA-N 499.677 3.936 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc(Br)cc1 224678355 AOWUIBNUECBDBC-UHFFFAOYSA-N 489.819 3.844 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224875134 OUFOUEFCYSYLQX-IBGZPJMESA-N 499.608 3.543 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 224911196 IAXUZAAEZJBKKR-UHFFFAOYSA-N 477.026 3.605 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)ccc21 225029754 GXNBQWRDLYLGRY-UHFFFAOYSA-N 493.916 3.677 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-n1cnnc1 225037736 IGFPVJLENZQMIV-DNQXCXABSA-N 472.622 3.878 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225221362 ZESSUUFEFZYKKA-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB CC(C)Oc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225551299 SLZXBVSJWUOLCD-SFHVURJKSA-N 450.988 3.844 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225557926 VRMDDWVZHUMRNT-LJQANCHMSA-N 477.026 3.605 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225590779 OEVNLFYSWWMYEM-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)ccc2N1CC(C)C 226095167 XYYUBUDKVRISAX-UHFFFAOYSA-N 479.562 3.581 0 40 JHAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2c(F)cccc2F)CC1)N1CCOCC1 257221675 DQBJMBMUSLWETP-UHFFFAOYSA-N 476.495 3.654 0 40 JHAB NC(=O)c1ccc(-c2nccc([C@@H]3CCCN3C(=O)C3(c4cccc(F)c4)CCOCC3)n2)cc1 257246775 IVUIGSSPACQHTM-QHCPKHFHSA-N 474.536 3.794 0 40 JHAB CC(C)c1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)on1 257309612 UBPXOQAMUDQDQU-UWJYYQICSA-N 475.973 3.610 0 40 JHAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)CC[C@@H]2Oc2ccccc2)CC1 257318273 VNESVLYXYFRTGZ-REWPJTCUSA-N 489.538 3.779 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)C[C@@H]3C[C@@H]21 257344792 ZYRVMKSHFLVVPJ-COFNMNJVSA-N 451.519 3.930 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c2ccccc2O1 260770888 UPELTGUWBBNWNT-XMSQKQJNSA-N 458.580 3.721 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260983322 BLLDDLKXOUYHKH-UXHICEINSA-N 491.629 3.704 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261006535 SQUYBGPGJSBLPZ-CVDCTZTESA-N 491.629 3.622 0 40 JHAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(OC)cc2)cc2cc(Br)ccc21 408580490 QYRVHXWGAUMTOJ-CYBMUJFWSA-N 487.354 3.650 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)cc1C 408583760 JTKJCMODRWXPBL-UNMCSNQZSA-N 458.624 3.932 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc(Cl)cc1 408594704 UYPDSNXVCUQQAO-GIDUJCDVSA-N 495.713 3.667 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cc3ccccc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 408733128 DXTPUIIFIDRKGR-GOTSBHOMSA-N 461.521 3.754 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)c1 409170679 WGIONUGFPSDKEQ-IBGZPJMESA-N 495.649 3.912 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)c(OC)c1 409358279 LBXSJNNQGIORAQ-VIZOYTHASA-N 452.410 3.796 0 40 JHAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1OCCCn1cccn1 585274433 LCANZRGXNWJECN-AREMUKBSSA-N 451.567 3.767 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1 650502 AKQSZZKBQCJWKC-GOSISDBHSA-N 471.558 3.948 0 40 JHAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1Cl 931586 WESGWMLVDYDYNZ-UHFFFAOYSA-N 499.080 3.741 0 40 JHAB Cc1cccc(-n2c(S[C@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCC4)c1 1243844 RZCXGBOLVCRQFT-OAHLLOKOSA-N 455.605 3.584 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)cc1F 1339453 BTWKPGFLWILCSY-SANMLTNESA-N 498.518 3.958 0 40 JHAB COc1ccc(-c2csc(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC 1414968 SNJKNIKPUDXLPR-UHFFFAOYSA-N 453.929 3.991 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cccs1 1820890 XVHCNJUTOKNWOW-FNGUVFISSA-N 452.601 3.983 0 40 JHAB CCOC(=O)[C@@](NC(=O)COc1ccccc1)(Nc1nc2ccccc2s1)C(F)(F)F 2050062 RQGUNROPSKIIRC-LJQANCHMSA-N 453.442 3.725 0 40 JHAB CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1 2416618 BCYQLIAAABTMOR-UHFFFAOYSA-N 453.447 3.983 0 40 JHAB biogenic COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 2633695 NUUKUVJATUWLMJ-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1 2639690 GSLWCGYGKIQNEZ-UHFFFAOYSA-N 465.457 3.826 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3214282 ULFMGNPBXGQPDS-UHFFFAOYSA-N 476.554 3.574 0 40 JHAB aggregator NC(=O)c1ccsc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 3311191 WYGZMHDBUQNCTJ-UHFFFAOYSA-N 463.972 3.737 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6282843 FVBYQCKUVXLNDE-URXFXBBRSA-N 492.624 3.838 0 40 JHAB COc1ccc(NC(=O)C(C)(C)N(Cc2ccc(C)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 8713358 AXCUJNWCPJJSIK-UHFFFAOYSA-N 499.567 3.979 0 40 JHAB C[C@H](Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)C(=O)N1CCCC1 8803502 JNRVUGBBTKCXQU-INIZCTEOSA-N 461.547 3.598 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@H]2C=C[C@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@H]13)O2 9183968 QQFCFIPUBLIESM-HXKBJWFLSA-N 481.474 3.832 0 40 JHAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4cc(OC)cc(OC)c4)s3)CC2=O)cc1 9199643 CBCYJJGPXPNGAC-MRXNPFEDSA-N 452.536 3.891 0 40 JHAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCC(=O)N1CCCc2ccccc21 9224044 VJIDQFZAIYYUQQ-UHFFFAOYSA-N 456.498 3.739 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c1 9253321 QSUIVXXODATGGM-UHFFFAOYSA-N 492.594 3.541 0 40 JHAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9425428 YQAJGEXUTVHFFW-UHFFFAOYSA-N 499.010 3.721 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)Cc2coc3cc4c(cc23)CCC4)c(=O)n(-c2ccccc2)n1C 9633081 YHJRZUQWIBHGQY-QGZVFWFLSA-N 473.529 3.832 0 40 JHAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)o2)cc1 9635064 ZERMKEOFMSZRLG-UHFFFAOYSA-N 496.589 3.663 0 40 JHAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2 9745646 CDQJCQVXZNYEBV-UHFFFAOYSA-N 450.608 3.958 0 40 JHAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849334 OKYMHJBYMACGOD-UHFFFAOYSA-N 493.546 3.908 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 11764269 KMSODCBRIDKFSO-QFIPXVFZSA-N 455.580 3.612 0 40 JHAB CCN(CC)c1ccc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 12553926 WMRCUOVMSOWTGH-XMMPIXPASA-N 450.583 3.751 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1C(=O)N1CCOCC1 12567496 GJYBNVUOFRAYDW-UHFFFAOYSA-N 494.602 3.550 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2)C1 12569656 PQEYTIRGHGQCIM-BGYRXZFFSA-N 494.613 3.980 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NC(=O)NC12CC3CC(CC(C3)C1)C2 12781617 AHBBLVPPENZANK-UHFFFAOYSA-N 455.584 3.684 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)c1 12790880 CMBUVMQYFBGFFL-XMMPIXPASA-N 473.639 3.683 0 40 JHAB C[C@@]1(c2ccco2)NC(=O)N(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O 12861181 RXVYPXAOYQOTQU-QQTAICKHSA-N 464.562 3.954 0 40 JHAB Cc1c(C)c2c(OCC(=O)N[C@H](C(=O)NCC(C)C)C(C)C)cc3c(c2oc1=O)CCC(C)(C)O3 12890930 LJSOVCBMABTKFD-QHCPKHFHSA-N 486.609 3.805 0 40 JHAB biogenic COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 12902005 GKNLEVKSXDIVPJ-HUUCEWRRSA-N 453.944 3.504 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 12995206 OZEALQSPXRZTAA-GORDUTHDSA-N 451.704 3.908 0 40 JHAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1 12995362 HPQJCJYAIHJEHL-QHCPKHFHSA-N 476.570 3.511 0 40 JHAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501037 WXCBSBODRMJCCQ-VWLOTQADSA-N 474.609 3.792 0 40 JHAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14083809 NCIKPSTWFGQOJZ-UHFFFAOYSA-N 452.864 3.843 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1N1CCCC1=O 14129242 FPDGOSSLFXMRHI-UHFFFAOYSA-N 455.580 3.559 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14190032 ABHARTUKABRECN-LJQANCHMSA-N 455.605 3.801 0 40 JHAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1)N1CCN(c2ccc(F)cc2)CC1 15673626 VTJNVSYNWNHRMM-VXKWHMMOSA-N 492.595 3.900 0 40 JHAB biogenic,in-vitro O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 16523799 UNZQFPWAAKZJGQ-UHFFFAOYSA-N 476.904 3.732 0 40 JHAB CCc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 16844709 ZQQGKLISHSYZJI-UHFFFAOYSA-N 487.622 3.891 0 40 JHAB COc1cccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)c1 17086280 COZRMBQMUHLKCZ-FQEVSTJZSA-N 455.902 3.885 0 40 JHAB COC(=O)[C@@H](N[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccccc1)c1ccc(OC)c(OC)c1 19808496 MTKGBTHVCIHGCI-LOSJGSFVSA-N 464.562 3.789 0 40 JHAB N[C@H](Cc1ccccc1)C(=O)Oc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2c1 20412701 PAXNVPZJVMRVBU-HXUWFJFHSA-N 473.481 3.802 0 40 JHAB biogenic COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 22531821 AENWNDBDAJTFEB-UHFFFAOYSA-N 451.483 3.704 0 40 JHAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(C)c4)c(=O)n32)cc1 22570390 ZOOHGFIUQOKACB-XOYGFPHKSA-N 462.571 3.504 0 40 JHAB Fc1ccccc1[C@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928679 DEIBGSQYEIGYBL-XMMPIXPASA-N 464.545 3.563 0 40 JHAB O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccc(C(=O)N2CCCC2)cc1 23077892 ZNKBLBALDIZCJA-UHFFFAOYSA-N 455.967 3.837 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2ccc(Br)cc2)c2sc3nc(C)nn3c2O)CC1 23157013 KROJEOLWGNBCMW-INIZCTEOSA-N 479.400 3.932 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc(-n4cnnn4)c(C)c3)c2)c1C(F)(F)F 27360225 FCYPLGFGDWOZTL-UHFFFAOYSA-N 485.426 3.604 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CCSc1ccc(F)c(F)c1 32747900 XZQSJFZLOCFDAX-UHFFFAOYSA-N 463.506 3.749 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1 32854584 WMVYSJJLROPIEY-UHFFFAOYSA-N 451.306 3.978 0 40 JHAB COC(=O)c1cn(C)c(-c2ccc(NS(=O)(=O)c3cccc4cc(C)cnc34)cc2)c1C(=O)OC 32926306 WHROMSXIEZCMLV-UHFFFAOYSA-N 493.541 3.923 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 33326558 XKUKXWBNSSGEOG-LJQANCHMSA-N 453.582 3.998 0 40 JHAB C[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CC(=O)N[C@@H]1CCS(=O)(=O)C1 35343753 GWWNXYGEEAYVLR-GPMSIDNRSA-N 472.010 3.633 0 40 JHAB Cc1ccc(N2CCN(C(=O)CCc3nnc4n(CC(C)C)c(=O)c5sccc5n34)CC2)c(C)c1 35528607 MFERIQRKCQVDBX-UHFFFAOYSA-N 492.649 3.660 0 40 JHAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cccc(NC(=O)[C@H]2CCCO2)c1 36831638 UCEASUSXZYASKM-LJQANCHMSA-N 471.560 3.919 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccccc1C(=O)NCc1ccccc1 39551246 LUVCFIZRBCIVSC-UHFFFAOYSA-N 454.530 3.972 0 40 JHAB O=C1COc2cc(S(=O)(=O)N3CCC[C@H](c4cc5ccccc5[nH]4)C3)c(Br)cc2N1 40135493 ZEPMUYQUBOBMNK-AWEZNQCLSA-N 490.379 3.830 0 40 JHAB COCCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@@H]1c1ccc(OCCC(=O)O)cc1 40152365 IOZVZCBIYNAVGT-HSZRJFAPSA-N 484.574 3.748 0 40 JHAB CC[C@H](Oc1ccccc1)C(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1OC 41089557 IJXBJRGIEUQATO-NRFANRHFSA-N 491.500 3.758 0 40 JHAB CN(C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)c1ccccc1 57504561 UANDHGFWIBRGHQ-UHFFFAOYSA-N 460.881 3.529 0 40 JHAB COc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 57991926 NKFGZHRJHZFHGV-VWLOTQADSA-N 465.550 3.682 0 40 JHAB CC(C)Cc1noc(CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)n1 62581504 LXYRHULRTJXMFY-HXUWFJFHSA-N 479.606 3.901 0 40 JHAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)NCc3ccc(F)cc3)c(=O)c12 64439123 CWYSTYGGFJCNDY-UHFFFAOYSA-N 475.505 3.939 0 40 JHAB Cc1ccccc1NC(=O)CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12 64590657 HNOQUGLGHDCLEX-UHFFFAOYSA-N 451.533 3.786 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317685 YUXJULJJNYCRIF-MRXNPFEDSA-N 492.498 3.545 0 40 JHAB O=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)[C@@H]2CSCN2C(=O)c2ccccc2)CC1 69532212 AMRXREDCNORJFR-FQEVSTJZSA-N 472.998 3.622 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)c2ccccc2Br)cc1OCC 72330010 YYVINJMAJGGNFT-UHFFFAOYSA-N 450.329 3.762 0 40 JHAB O=C(Nc1sccc1C(=O)NCc1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1O 78796699 QAHFYWKAJDFPHO-UHFFFAOYSA-N 453.911 3.870 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103002231 ZYXGJLLWVDKLSV-FXHGQVEASA-N 463.537 3.739 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223109346 KYVWZRXQXIZGHM-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB COCc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 223584974 JVPJNALHOOUJPY-UHFFFAOYSA-N 484.574 3.993 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224343822 UIKFGPIHFYMQDW-QFIPXVFZSA-N 494.057 3.830 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224366542 OWACCEOMWSWKMD-HSZRJFAPSA-N 491.629 3.659 0 40 JHAB Cc1cc(I)ccc1N(CCCC(=O)NCC1=CCCCC1)S(C)(=O)=O 224834681 NAIFAXQCHJYWRB-UHFFFAOYSA-N 490.407 3.762 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225067714 TWUWBWLYBWEYTG-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2C)c(C)c1 225251959 ZFRNKJPBLSWTCI-HXUWFJFHSA-N 466.559 3.982 0 40 JHAB O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(c2ccccc2)CC1 225839679 OFGJRKBCKOHOCR-UHFFFAOYSA-N 488.329 3.623 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)c(F)c1 225852554 BQMLPNVUVTVZDB-UHFFFAOYSA-N 491.516 3.673 0 40 JHAB CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257246334 ITPUAOMIKWBDSC-LJQANCHMSA-N 490.526 3.549 0 40 JHAB COc1ccc(Oc2nccnc2C2CCN(C(=O)[C@H]3COCCN3C3CCCC3)CC2)cc1 257316104 VEDIUCVRZSMXLT-HSZRJFAPSA-N 466.582 3.627 0 40 JHAB Cc1ccc2nc(COCC(=O)N3[C@H]4CCCC(=O)N[C@@]4(C)C[C@H]3Cc3ccccc3)[nH]c2c1 257329849 XLTWLLDWFOYHPO-CGHRXAFASA-N 460.578 3.659 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccc(Cl)cc21 260760816 AIHZBOLFLZWLLV-MRXNPFEDSA-N 497.023 3.650 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 260995693 QSSDOQAKYNUXKL-PMACEKPBSA-N 491.629 3.541 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 261005600 SMESATONRAAERK-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408597284 YJTAWRWOCJLUSI-UHFFFAOYSA-N 458.939 3.590 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408643816 RXOWXHIYXXBSLS-YUXAGFNASA-N 460.530 3.887 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408701800 FYZYYVFCDVTORW-FMIVXFBMSA-N 497.661 3.731 0 40 JHAB Cc1c(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c(=O)n(-c2ccccc2)n1C 408705050 XMJVFHBDAAZOPO-UHFFFAOYSA-N 476.558 3.565 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1 409037064 MVHBPZAYDUOVDY-ODFZLOHPSA-N 462.571 3.587 0 40 JHAB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC 409044625 HAXUSOYMLBNUJB-UHFFFAOYSA-N 459.303 3.799 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409061105 VHVKLMXZVGPKFK-GWLUTCJNSA-O 452.893 3.504 0 40 JHAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cnc(C(C)C)nc2)Cc2ccccc21 643566423 QLFACMAIJPMKLR-UHFFFAOYSA-N 451.615 3.957 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCn2ccnc2)Cc2cc(F)c(F)cc21 643581398 PPLJQLNQVMAYEW-UHFFFAOYSA-N 475.584 3.827 0 40 JHAB Cc1ccc(CC(=O)N2CCN(CC(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)CC2)cc1 1615055002 FLEGMUHYRBUQPZ-NDEPHWFRSA-N 467.613 3.856 0 40 JHAB O=C1CN2CCN(C(=O)c3cccc(Cl)c3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1 1772594560 LLWDOYRZYYRFCF-NRFANRHFSA-N 462.937 3.560 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373037 OTAHORMEZADTOW-UHFFFAOYSA-N 458.497 3.806 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2Cl)c1 3280605 RZWUMIDFUHPICV-QGZVFWFLSA-N 498.988 3.953 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)NCC(F)(F)F 3334282 YPOJARJPKUAMRE-UHFFFAOYSA-N 453.511 3.766 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1 3468669 PJQWLANOKAAGJF-UHFFFAOYSA-N 466.350 3.873 0 40 JHAB COc1cc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccncc2)cc(OC)c1OC 8606658 CPDCUYIZYMTJFK-DEOSSOPVSA-N 472.501 3.949 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(CC(=O)N2CCOCC2)s1 8897262 QJYQQVUFRNZBJE-UHFFFAOYSA-N 486.594 3.857 0 40 JHAB CC(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C)C3 9126322 WGPLICKNAVUABA-AWEZNQCLSA-N 470.620 3.898 0 40 JHAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9263274 PZSIGXPEWNUTPM-FQEVSTJZSA-N 462.579 3.954 0 40 JHAB Cc1c(CC(=O)NC[C@@H](CC(=O)NC(C)C)c2ccc(Cl)cc2)c(=O)oc2cc(O)cc(O)c12 9306523 FDLMPRFDRVVUNO-MRXNPFEDSA-N 486.952 3.523 0 40 JHAB CCc1cc2c(COC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc(=O)oc2cc1O 9494129 DOWHUAXRWXZEMN-UHFFFAOYSA-N 480.542 3.914 0 40 JHAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NCc1cccs1 9501215 KILPTEPCRGJAEW-HNNXBMFYSA-N 492.648 3.770 0 40 JHAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCc2ccccc21 9549267 QPXLDQLHYXICDK-KRWDZBQOSA-N 479.558 3.648 0 40 JHAB COc1ccc([C@@H](NC(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c2ccccc2)cc1 9633578 ITXUTRHVDSNFQS-RPWUZVMVSA-N 477.586 3.664 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 9699547 KAIJYVDNUZQIOV-INIZCTEOSA-N 461.559 3.681 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 9714160 DZNWOGFBWWHCPU-UHFFFAOYSA-N 459.955 3.560 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 9729488 YPWJAMRPQVDNNJ-UHFFFAOYSA-N 480.634 3.697 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc2)cc1 9739453 RKZQAMNMLXLZLH-UHFFFAOYSA-N 460.458 3.870 0 40 JHAB NS(=O)(=O)c1ccc(CCNc2nc3c(-c4ccc(Cl)cc4)nnn3c3ccccc23)cc1 9858835 QVEGJQJDDWAZES-UHFFFAOYSA-N 478.965 3.900 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)cc2)CC1 9956426 GGNVPCPPAOBTGC-UHFFFAOYSA-N 463.987 3.519 0 40 JHAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1F 12543702 IHIKKODGAWITIY-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1 12863240 CGWPFJIZOFQJOI-BBVXACFBSA-N 495.645 3.520 0 40 JHAB biogenic Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3 12932668 OIHOSFMEYFVYEM-UHFFFAOYSA-N 450.608 3.887 0 40 JHAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13164820 SIDQECUHYCFODV-QGOAFFKASA-N 462.575 3.508 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccc(Cl)cc1 13856707 PYFSCWFTYKPGBZ-CYBMUJFWSA-N 469.708 3.566 0 40 JHAB CCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccccc3F)CC1)O[C@H](C)C2 14139243 WDCOCFRUUBNCRC-MRXNPFEDSA-N 477.554 3.692 0 40 JHAB COc1ccc(C(C)=O)cc1CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14198880 RGNODUKSGSIHNX-UHFFFAOYSA-N 450.944 3.517 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c2ccccc2)cc1 14233568 BKYZHPCJNCFOSW-UHFFFAOYSA-N 451.548 3.531 0 40 JHAB COc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3C)cc1NS(=O)(=O)c1ccc(F)cc1 14900175 RWWNPXULZBTLTG-UHFFFAOYSA-N 483.525 3.786 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@@H]1c1ccc3c(c1)OCCCO3)CC2 15310265 IKHHLXPEBHJBIX-OAQYLSRUSA-N 452.551 3.587 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 15580533 MCDVYXGYUDVEKO-JTQLQIEISA-N 451.264 3.773 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 19126144 WAEZNYVVLQVLGP-VWLOTQADSA-N 466.545 3.920 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)cc2c1 19823299 XLTSSUHAADNIPJ-UHFFFAOYSA-N 496.652 3.883 0 40 JHAB O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Nc1cc(C(F)(F)F)ccc1Cl 19854451 CWQCPBUTVTYPBP-UHFFFAOYSA-N 457.821 3.764 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 19932949 RKDQJHYRRHOCQW-HNNXBMFYSA-N 459.370 3.991 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1Cl 20050539 WJALEGDHEGLMNE-UHFFFAOYSA-N 456.923 3.841 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC 20141944 SHUIPVNQHAJMEJ-DEOSSOPVSA-N 494.596 3.851 0 40 JHAB COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1 20463282 DHSGURFCQINIPI-GOTSBHOMSA-N 497.611 3.529 0 40 JHAB biogenic,in-vitro CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854745 LZBCTJQBYNBQOP-HSZRJFAPSA-N 493.633 3.983 0 40 JHAB CCn1c(Cc2ccccc2)nn(CN2CCN(CCOc3ccc(OC)cc3)CC2)c1=S 23257311 HTFRUSQNUHZSNR-UHFFFAOYSA-N 467.639 3.687 0 40 JHAB Cc1nc(NC(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)sc1-c1ccccn1 23502067 NEQHXBOOOIEZKP-UHFFFAOYSA-N 456.471 3.606 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(CN2C(=O)CCC2=O)cc1 24730231 RAZJSJNNFZLKHK-QHCPKHFHSA-N 452.514 3.926 0 40 JHAB CCOc1ccc(/C=c2/sc3nc(-c4ccccc4Br)nn3c2=O)cc1OC 26533906 VJHMCDAEMBBGQN-GZTJUZNOSA-N 458.337 3.536 0 40 JHAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5C[C@H](C)O[C@H](C)C5)cc4)no3)ccc2O1 27995251 UTJMBYNJAMJBBD-YESZJQIVSA-N 497.573 3.715 0 40 JHAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)c1 31066012 LVDLTBBRWRMMED-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB CC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4cc(C)c5ccccc5n4)CC3)c2c1 31810912 DECHEUIOIUYEIP-VWLOTQADSA-N 457.534 3.931 0 40 JHAB COc1ccccc1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1nccn1C 32842405 ROSSRHNQQKCVJF-QVKFZJNVSA-N 472.467 3.706 0 40 JHAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 38510709 ZQEAXZQXEHKBEE-UHFFFAOYSA-N 450.564 3.788 0 40 JHAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 38752959 XVWVKZHTHLRZJU-UHFFFAOYSA-N 450.988 3.549 0 40 JHAB Cc1ccccc1[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)c1ccccc1 38773212 BBFUAPYXSQTUIF-XMMPIXPASA-N 455.555 3.653 0 40 JHAB O=C(NCCNc1ncc(Cl)cc1Cl)c1nc(O)c2cc(Br)ccc2n1 40151564 OLVMULJZPPEZDV-UHFFFAOYSA-N 457.115 3.642 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)n1 40282811 JENUGYMUGNCUMG-FGZHOGPDSA-N 479.558 3.807 0 40 JHAB C[C@H]1CCCCN1C(=O)Cc1cccc(-c2nn3c(CC(=O)N4CCCC[C@H]4C)nnc3s2)c1 41127014 PPLNIXXYSXONMB-ZWKOTPCHSA-N 480.638 3.740 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 44946052 CNDZVIUTBTXCRS-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB COc1cccc(-n2c(SCC(=O)N3N=C(c4ccco4)C[C@H]3c3ccco3)nc(O)cc2=O)c1 65614381 CRQXBNUTWLKCIA-SFHVURJKSA-N 492.513 3.603 0 40 JHAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@@H]([C@H](C)C(=O)NCc4cccnc4)[C@H](O)[C@H]3[C@@H]2C)cc1 67898881 QEAYPLSSCGFPTN-NGJRIMDPSA-N 493.648 3.964 0 40 JHAB biogenic,in-vitro O=c1[nH]c2ccccc2n1C1CCN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 78800749 ZQQJLEDFOAIHKN-UHFFFAOYSA-N 454.379 3.747 0 40 JHAB O=C(Nc1nccs1)[C@H]1CCCN(C(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)C1 84363661 KBCBAKAGIIYPES-HOTGVXAUSA-N 492.443 3.792 0 40 JHAB COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1OC 98212279 IPFLBFWEBRABPY-INIZCTEOSA-N 469.494 3.757 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Oc3ccccc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 105512813 OLFPVKJVIUKJQY-VXKWHMMOSA-N 463.493 3.955 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)c2ccccc2OC)cc1 113938380 UHUKVHPLWWXRBU-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222798259 YELTVJNAZHYYIG-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB O=C(NCCSC1CCCC1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 222825615 JEWNMLSRKDOPLP-QFIPXVFZSA-N 460.621 3.576 0 40 JHAB C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223071317 IVKLOBGVLHFYMR-JTQLQIEISA-N 472.926 3.930 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223124167 CUJRBBDOPOOWBA-OAQYLSRUSA-N 487.666 3.607 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223148872 KEELDSSKFZHHGD-NRFANRHFSA-N 494.057 3.828 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3cccc4ccccc34)CC2)c1 223548081 KUFUOFNHPKHQNW-UHFFFAOYSA-N 466.603 3.885 0 40 JHAB COC(=O)c1ccc(C)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1 223616741 IPTZECPYLFQECO-UHFFFAOYSA-N 457.552 3.950 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccc(C(C)(C)C)cc3)s2)c1 225185007 BEHXXAZEQAUDPK-UHFFFAOYSA-N 474.608 3.754 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 225192714 AILWBQAQMTXRSI-GOSISDBHSA-N 467.541 3.536 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225265457 VVHJACVQNOBPRJ-JOCHJYFZSA-N 491.629 3.542 0 40 JHAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C 225503043 WTMCMLDFBGMIGY-ZEQRLZLVSA-N 463.607 3.758 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532705 APEAYTQRKGVEEH-SFHVURJKSA-N 487.597 3.928 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)C2CCCCC2)cc1OC 226013082 WDYYAXPQYXQPLA-UHFFFAOYSA-N 460.596 3.652 0 40 JHAB O=C(CN1[C@H]2CCCCC(=O)N[C@@H]2C[C@H]1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 257211640 BZQRQTNZNNKFIJ-ZLNRFVROSA-N 463.578 3.531 0 40 JHAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CC(=O)O)Cc2ccc(F)cc2)cc1 257250166 JLIADAAXULTUCA-XMMPIXPASA-N 460.505 3.815 0 40 JHAB COc1ccc(C2(C(=O)N3CC[C@]4(C3)CN(c3cccc(F)c3)C(=O)O4)CCOCC2)cc1 257254470 KDFFUVDEUNHKQG-DEOSSOPVSA-N 454.498 3.510 0 40 JHAB CCCc1ccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)o1 257258789 KVONOXWPJZYECT-VWLOTQADSA-N 477.001 3.784 0 40 JHAB CNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Br)ccc21 408573440 CLEVFRCWFXENSN-UHFFFAOYSA-N 484.137 3.779 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)cc2)CC1=O 408655328 GZUIUTUHWHTVPQ-QIJUGHKUSA-N 488.540 3.890 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408667431 TZIFLLWFVSYADY-QZTJIDSGSA-N 470.909 3.824 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)cc4C)cc3)C(=O)[C@@H]21 408671128 YOTBURCKPBIPCU-GONLTWLXSA-N 458.514 3.801 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)cc1)c1ccc(Br)cc1 408671996 UUIRYDOSJBQNDG-QVIVCSSQSA-N 498.329 3.625 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCOCC1 408693099 HDJJJTKPLWOLPO-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCC(=O)O)N(C)C2=S)cc1 409036137 KXWLDQZTDVVUNW-BOPFTXTBSA-N 491.363 3.916 0 40 JHAB COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414287 SCDZSCJFKCEUPY-FQEVSTJZSA-N 476.529 3.996 0 40 JHAB COc1cc([C@@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O 524730710 UCLQOSOEYVNCAA-QGZVFWFLSA-N 477.517 3.515 0 40 JHAB biogenic COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)NCc4ccc(C)cc4)c3)CC2=O)cc1 1889139535 WZQAARLACQCMTG-OAQYLSRUSA-N 457.530 3.925 0 40 JHAB O=C1COc2ccccc2CC=CCC2(CCN(C(=O)CCOc3cccc(F)c3)CC2)CN1 2037818690 MLJKDSSLMVBEBW-UHFFFAOYSA-N 466.553 3.901 0 40 JHAB O=C(NC1CCCC1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)c3cnn4ccccc34)CC1)C(=O)N2 2055759293 ITVWLUYARRHGSZ-XMMPIXPASA-N 471.561 3.595 0 40 JHAB COc1ccc2cc(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 927641 PKAKISCEUJZVHP-UHFFFAOYSA-N 496.571 3.783 0 40 JHAB COC(=O)c1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)cc1 959915 KOCVEQFOZBFCQS-UHFFFAOYSA-N 474.542 3.865 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ncnc4sc(C)c(C)c34)CC2)c1 2626564 NBPYVOMBUFOTDO-UHFFFAOYSA-N 490.676 3.550 0 40 JHAB COc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)Nc3ccccc3C)c2cc1OC 2691041 LCENBOVRLHCHDK-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 6601544 ZZTRITWDULKFOM-HXUWFJFHSA-N 495.605 3.526 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 8676817 HBMXIHZWTOGGCD-JOCHJYFZSA-N 469.563 3.883 0 40 JHAB O=C(c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1)N1CCN(C(=O)C2CC2)CC1 8745419 KCVDBDCFAUMEIN-UHFFFAOYSA-N 483.547 3.980 0 40 JHAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 8777286 PRFWXTQNMOLPPV-UHFFFAOYSA-N 450.568 3.682 0 40 JHAB CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC(C)C 8791574 OIBQRBYICXBGJW-LSQMVHIFSA-N 472.589 3.693 0 40 JHAB biogenic COCCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)[nH]n2)sc2c1CCCC2 8845268 BCPZIZQQNINYQC-UHFFFAOYSA-N 454.552 3.741 0 40 JHAB COc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)cc1OC 9124247 VIHSDUMMFOHQFF-JOCHJYFZSA-N 457.914 3.689 0 40 JHAB CCn1c(CSc2nnc(C)n2Cc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9128096 ZYHULWYKPAIVBB-UHFFFAOYSA-N 470.624 3.547 0 40 JHAB COc1ccccc1Nc1ncccc1C(=O)OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C 9249002 KOZFLSNBEZNTOI-GOSISDBHSA-N 497.573 3.651 0 40 JHAB COC(=O)C1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12 9328597 HZANITHIPWXWPI-MUUNZHRXSA-N 496.498 3.784 0 40 JHAB COc1ccc(C)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 9499959 JPXZGCLXCNFCJH-INIZCTEOSA-N 454.552 3.546 0 40 JHAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc12 9591606 AQTWQAQYHHPEPF-UHFFFAOYSA-N 457.943 3.948 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)CC2=O)c1 9614743 UCFXZQCPPRJBTH-GOSISDBHSA-N 489.528 3.956 0 40 JHAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cccnc1 9662747 PLJSIWXJEIJUJM-KUHUBIRLSA-N 463.567 3.992 0 40 JHAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9821892 IDADUSOMFLZYRW-HSZRJFAPSA-N 499.633 3.798 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 9884130 RVNVNHHFHMGIEL-QGZVFWFLSA-N 480.492 3.886 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc12 10058777 XKUWRVLVDVYHMJ-UHFFFAOYSA-N 474.590 3.819 0 40 JHAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 10112337 LDLJXJUDNFRTKX-UHFFFAOYSA-N 474.579 3.997 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1 10325899 AWTUAGSWCDYJBS-INIZCTEOSA-N 450.516 3.865 0 40 JHAB O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)NCc2ccco2)cc1 10381802 ROHOIAUYODPHPG-UHFFFAOYSA-N 460.511 3.750 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 10540653 HOKJTUDCPUENQZ-UHFFFAOYSA-N 461.603 3.568 0 40 JHAB COc1cc(NC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)ccc1N1CCCC1=O 11261076 UGHUTEAANXTBAG-OAQYLSRUSA-N 488.382 3.978 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)c1ccc2c(c1)-c1ccccc1C2 11338111 VAVYIVATEQQFEH-OAQYLSRUSA-N 476.602 3.840 0 40 JHAB O=C1C[C@H](C(=O)Nc2cccc(Cl)c2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12390996 OPTCSJVDHJYHFF-FQEVSTJZSA-N 491.979 3.947 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)cc1 12532502 VEQQESOQIXCZEJ-FQEVSTJZSA-N 469.607 3.805 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 12543296 VBSKIYHDUJLOTC-OAHLLOKOSA-N 499.643 3.613 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 12559853 PIHAHZRWMJRQCR-OAQYLSRUSA-N 490.988 3.907 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1 12569593 QTSJDRCLHRZVKA-IBGZPJMESA-N 458.609 3.631 0 40 JHAB Cc1ccc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c(Br)c1 12595459 CCJHYWUUETYANX-OAQYLSRUSA-N 472.383 3.976 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C2CC2)cc1OC 12677889 JHLGUHOHUMMMOE-INIZCTEOSA-N 470.580 3.557 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)c1 12679343 KFAAHYYPLCNLQR-UHFFFAOYSA-N 498.583 3.669 0 40 JHAB O=C([C@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 12742078 JCZLNFBMOQZKOK-SFTDATJTSA-N 487.629 3.922 0 40 JHAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)Cc1c(Cl)nc2sccn12 12789693 ZKRQYWZRGNZYSE-HNNXBMFYSA-N 496.058 3.683 0 40 JHAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2ccc(Cl)cc2c1=O 13041943 NCYDTPIYVJCWHR-ZDUSSCGKSA-N 458.971 3.924 0 40 JHAB CCOC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)nc1C 13944795 PZGSXOISZPQNJC-CQSZACIVSA-N 474.970 3.793 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)n2)cc1 14247400 MCRZSOGHFUJRSO-UHFFFAOYSA-N 452.536 3.530 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1ccc(OC)c(OC)c1 14700392 WZDOARJZRDDDRB-UHFFFAOYSA-N 476.595 3.848 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCNc1ncc(C(F)(F)F)cc1Cl 15027723 REPNAYQACDMCQK-UHFFFAOYSA-N 470.300 3.799 0 40 JHAB CCC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(OC)cc(OC)c3)N2C1=O 15783398 BRNBPXNPDNCMGD-LJQANCHMSA-N 452.536 3.834 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(OCc2ccccc2)cc1 15911236 RGOQQRVNTVHTIF-MHZLTWQESA-N 455.514 3.988 0 40 JHAB COC(=O)c1cccc(-n2c(N)c(C(=O)NCCc3ccc(OC)c(OC)c3)sc2=S)c1 16959859 VUODDSNCYPHMFV-UHFFFAOYSA-N 473.576 3.627 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccccc1 18200040 XNRYKFRMRUYHHV-UHFFFAOYSA-N 473.348 3.863 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1OC 19859694 IYBAKTVVUWAGIB-HNNXBMFYSA-N 452.960 3.538 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 20017784 VSSMCZWBDCOFSN-HNNXBMFYSA-N 466.987 3.635 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 20021274 AUPLORUNVUYURW-GOSISDBHSA-N 476.595 3.525 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccccc1-n1ccnc1 20042113 SWIYXBVJFVQXBC-UHFFFAOYSA-N 464.522 3.523 0 40 JHAB Cc1cccc(Cl)c1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20193854 QOQDORPMIPZTDG-UHFFFAOYSA-N 498.005 3.613 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 22152558 BUOWYJGRBTYDRW-HNNXBMFYSA-N 475.339 3.691 0 40 JHAB COc1cc(C(=O)N2CCC(C)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254585 ONRDLABXWZKIPY-UHFFFAOYSA-N 464.559 3.681 0 40 JHAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1C 22508055 LYVGSCXQLKQTFP-UHFFFAOYSA-N 460.625 3.585 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697970 CQFPCHIOISHZON-XMMPIXPASA-N 496.995 3.823 0 40 JHAB COc1ccc(OCCN2CCN([C@@H](C)C(=O)N(c3nccs3)C3CCCCC3)CC2)cc1 22810728 MZOUMMGGMRFUHL-FQEVSTJZSA-N 472.655 3.903 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 22876822 WBTWWLSFKIPGAZ-VXGBXAGGSA-N 481.548 3.876 0 40 JHAB Cc1ccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnc3c2c1 23125631 ANROVTQDCBIESA-UHFFFAOYSA-N 483.494 3.944 0 40 JHAB O=C(c1ccco1)N1CCN(Cc2nc(=O)c3c(-c4ccc(Br)cc4)csc3[nH]2)CC1 23956788 IEXWSQNWUTVGRF-UHFFFAOYSA-N 499.390 3.965 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)cc1 23968191 DMFREQRWSSPVTA-UHFFFAOYSA-N 493.629 3.582 0 40 JHAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1C 24607298 ZAEMOPOTBSYHDQ-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccccc2I)c1 28803759 BNCQSHLCRFTPST-UHFFFAOYSA-N 490.091 3.858 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1Cl 30862310 VNAOZJVFCLUMRX-OAHLLOKOSA-N 454.976 3.607 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@H](CN(C)C)c2ccccc2)c1 32781213 ORPJSMNMDZGBOT-JOCHJYFZSA-N 453.564 3.529 0 40 JHAB COc1cccc(CNC(=O)CSc2nnc3ccc(C(=O)Nc4cccc(F)c4)cn23)c1 33284439 WHHCUDVZKSVMSL-UHFFFAOYSA-N 465.510 3.538 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C)cc3)c(N3CCN(c4ccccc4OC)CC3)nc2c1 33300655 FNKDEYSENYRPHU-UHFFFAOYSA-N 498.583 3.875 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC)c(Cn3nnc4ccccc43)c2)N1 36368049 GDXKOVXXFUPZQA-DHLKQENFSA-N 467.529 3.746 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(NC(=O)NC2CC2)cc1 36392418 PKSJHMCWQUOFIC-UHFFFAOYSA-N 486.594 3.796 0 40 JHAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)NCCCOC)c12 39556673 KRXCBILBLVIGMY-JCMHNJIXSA-N 476.602 3.619 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(Cc2ccc3c(c2)OCO3)s1 40043050 JUKCQKLEDUMYQI-FQEVSTJZSA-N 476.558 3.938 0 40 JHAB C[C@@H](c1ccccc1F)N(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C1CC1 40070298 LRJYEGGXAFPORN-DLBZAZTESA-N 455.555 3.739 0 40 JHAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C3CCN(C(=O)COc4ccccc4)CC3)n2)C1 40086847 RDHKJBCFTJBYIX-RTBURBONSA-N 470.639 3.877 0 40 JHAB CC(C)[C@H](NC(=O)CN1CCN(C(=O)N(C)Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 40135409 HHRYSOGAORJXCT-MHZLTWQESA-N 494.636 3.531 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5cccc(Cl)c5)CC4)nc3s2)c1 41077553 FDHSFTZJQVTROT-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F 45970671 GGXRWCALCOIFPM-UHFFFAOYSA-N 489.932 3.717 0 40 JHAB CCn1cc(C(=O)CSc2nnc(CC(=O)Nc3ccc(OC)cc3)n2C)c2ccccc21 57291690 FCFGUKLDWJEDKX-UHFFFAOYSA-N 463.563 3.955 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(Cl)cccc23)c1 59488009 BZOVMZCCFAAVFI-LZDDTZTRSA-N 475.998 3.875 0 40 JHAB biogenic CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2cc(C)ccc2C)CC1 61932209 XMHCBRYUGXNKDF-UHFFFAOYSA-N 494.592 3.739 0 40 JHAB CC[C@H]1CCCCN1C(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301230 RNRMIDUVHHVJCB-SFHVURJKSA-N 451.489 3.563 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2=O)c1 67673540 PVKSPTSJULUWFS-UHFFFAOYSA-N 499.976 3.972 0 40 JHAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCOc3ccccc3OC)c3ccccc32)cc1OC 68713354 FKLYQUQIXWMJRJ-MHZLTWQESA-N 477.513 3.599 0 40 JHAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)C1 70003842 LDJZWVYNCCPMFB-GOSISDBHSA-N 453.568 3.529 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC(C2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)CC1 100226927 HWUBTXFEGSIJDM-RUZDIDTESA-N 477.580 3.718 0 40 JHAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ccc23)cc1 208176287 KBEVVDQAUSFLFC-AZUAARDMSA-N 498.535 3.655 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCc4cc(Br)ccc43)cc2)CC1 222752351 NWOILKACIHPFMF-UHFFFAOYSA-N 493.423 3.838 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Br)cc3)s2)c1 222884192 KFMCCKQYCRDONM-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223038575 WMYZBAIVMKWYEG-NRFANRHFSA-N 460.596 3.616 0 40 JHAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1CCCN1CCOCC1 223168853 RCBNAIZYYSNEEB-ZWKOTPCHSA-N 467.458 3.600 0 40 JHAB O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223212767 RJELAAOGENCZMS-DEOSSOPVSA-N 468.956 3.770 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1NC(=O)C(C)C 223561091 ZUNSUEVIOJZHIQ-INIZCTEOSA-N 491.635 3.713 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 223975407 SBSOPOGMAUGQRE-UHFFFAOYSA-N 488.606 3.926 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC 224059582 WIFSGXIMMJJOHL-PGMHBOJBSA-N 475.501 3.833 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1Cl 224162210 KRHWHARZBRBFFL-OAQYLSRUSA-N 479.042 3.818 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1Cl 224162261 KRHWHARZBRBFFL-NRFANRHFSA-N 479.042 3.818 0 40 JHAB COc1ccc(CNC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224777418 ULEJJMDIKHDLMO-UHFFFAOYSA-N 468.575 3.763 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCCC3)s2)c1 225500100 QVPVKVDTMGVPFG-UHFFFAOYSA-N 499.618 3.916 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225626925 MHMGMKYWNFQXST-NXHRZFHOSA-N 494.419 3.576 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)C2CCCCC2)cc1 226063996 NZBITVRRMMTKLV-UHFFFAOYSA-N 458.580 3.834 0 40 JHAB Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1 256028048 QHDGQVUNQLRUOI-LADGPHEKSA-N 459.498 3.640 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 260800057 OOLLDYHHPGTGPT-OAQYLSRUSA-N 499.677 3.881 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)Oc2ccccc21 260928706 KOOPWMGBZUYEON-GAJHUEQPSA-N 460.596 3.922 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(F)cc2)cc1 408545781 ADFSOSNAXNFUDB-UHFFFAOYSA-N 471.510 3.627 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 408660276 NIQQPAFZIRCLAZ-HDICACEKSA-N 452.894 3.900 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@@H]2Oc3ccc(Cl)cc3NC2=O)cc1 408963576 GKKXOOKRAQEJJD-NRFANRHFSA-N 483.908 3.694 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1OC 408985989 BPICBIXPZOUVEX-QHCPKHFHSA-N 499.589 3.922 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)o2)c(C)c1 409231496 KUFHOBOAEQRXBV-DEDYPNTBSA-N 489.484 3.582 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@@H]1c1ccccc1 409330597 BQAPJWMMOUJAQF-WSDUQJHMSA-N 489.380 3.920 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 409412441 WTYXNDCKKASSSJ-UHFFFAOYSA-N 495.601 3.810 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(NC(=O)N[C@H](C)C(=O)O)c3)n2)c1 586635936 SVLCFADOLFIEGH-GFCCVEGCSA-N 470.507 3.674 0 40 JHAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(C)CCCN(C(=O)CC(C)C)c2ccccc2C1 643554756 ZGMMODAOAFYXLI-UHFFFAOYSA-N 467.658 3.713 0 40 JHAB Cc1onc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@H](C)NC3=O)CC2)c1CN(C)C 643562721 MVKBRYGSIVBTST-IBGZPJMESA-N 482.625 3.577 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1OC 1324863 OKDCUWNWXLWOBO-UHFFFAOYSA-N 482.558 3.680 0 40 JHAB COc1c(OC)c(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c(OC)c1OC 1694688 ZFGYUNMCDABKIT-UHFFFAOYSA-N 492.477 3.537 0 40 JHAB Cc1ccc(S(=O)(=O)n2ccc3c(OCCOCCSc4nnc(N)s4)cccc32)cc1 2578138 OYICRFKQOPXQSH-UHFFFAOYSA-N 490.632 3.808 0 40 JHAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ccc12 2712301 ZPVJDGLNBVTWMF-AWEZNQCLSA-N 473.323 3.733 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O 3248752 ANRBBJRWVLJEKH-UHFFFAOYSA-N 486.933 3.593 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1 3266574 QXEVWTJTNCSGTP-FQEVSTJZSA-N 455.511 3.886 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 3316850 NMOIBACTEDTMRY-UHFFFAOYSA-N 490.887 3.939 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(Cl)cc1 3317342 QHFNDNHKGYOBNE-UHFFFAOYSA-N 485.389 3.641 0 40 JHAB COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(C)c1 3632656 QEWQWJVVNXHECG-UHFFFAOYSA-N 477.546 3.838 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1 5943866 OEFFZAFWYOTBDC-UHFFFAOYSA-N 454.640 3.775 0 40 JHAB COc1ccc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)cc1 5956757 ODMPWZTVXJOXSM-CSKMKTBNSA-N 482.558 3.702 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 6144686 BUBYGSYQNAOIMV-CQSZACIVSA-N 487.559 3.691 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)c(=O)[nH]c2c1 6148953 QSYGHRMYYZAKCO-QHCPKHFHSA-N 462.529 3.532 0 40 JHAB COc1cc2cc(CN(CCCN(C)C)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 6198444 AMFRCCHAJFWCMR-UHFFFAOYSA-N 472.586 3.835 0 40 JHAB COc1ccc2[nH]cc(CCN3C(=O)[C@H](CCC(=O)N[C@H](C)CCCC(C)C)N=C3O)c2c1 8765070 QKTWHZYYFNIPTA-VGSWGCGISA-N 456.587 3.955 0 40 JHAB biogenic COc1cc2c(c3oc(=O)c(CC(=O)NC[C@@H](O)c4ccccc4)c(C)c13)CCC(C)(C)O2 8765137 UWSOIWDHYKRPCT-LJQANCHMSA-N 451.519 3.606 0 40 JHAB biogenic COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1 8836429 SMCUXBJQECRQAC-UHFFFAOYSA-N 450.476 3.881 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1 8854204 QHDXKBLEFREZDA-YJADQXIJSA-N 457.555 3.588 0 40 JHAB CC(C)[C@H]1C(O)=Nc2ccccc2N1C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)C(C)C 8856390 OQXWBQJXLRLGSS-HKBOAZHASA-N 466.538 3.796 0 40 JHAB COc1cccc(-c2nnc(SCCN3C(=O)c4ccccc4S3(=O)=O)n2Cc2ccco2)c1 8861163 UVYQHSKNFNMTLF-UHFFFAOYSA-N 496.570 3.532 0 40 JHAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(OCC(N)=O)cc2)n1 9193040 YVIRUNKHXIGOGF-XMMPIXPASA-N 469.497 3.727 0 40 JHAB COc1ccc(Cn2nnnc2S[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 9207769 PGJFUDUPPOZNDX-KRWDZBQOSA-N 452.584 3.840 0 40 JHAB COc1ccccc1Cn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2nccnc2c1=O 9405255 GJYBALFDMRAZBW-UHFFFAOYSA-N 497.964 3.636 0 40 JHAB Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 9587554 OISUPTOORCZNEZ-UHFFFAOYSA-N 492.626 3.729 0 40 JHAB O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9698760 OMYBRBMGUXSRQL-HNNXBMFYSA-N 474.945 3.939 0 40 JHAB COc1ccc(Br)cc1[C@H]1NC(=S)N(C)C(C)=C1C(=O)Nc1cc(C)on1 11204346 VKRZEJDMTNMINB-MRXNPFEDSA-N 451.346 3.528 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)c(-c2ccc3c(c2)OCCCO3)n1 11461083 DWDOKFRERKVEKO-UHFFFAOYSA-N 474.439 3.793 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1 11916076 ZPUAKDZCRCZCFE-UHFFFAOYSA-N 469.519 3.540 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 12527463 WLUKGYVGDZOYHB-OAHLLOKOSA-N 466.365 3.694 0 40 JHAB CC(C)OCCCNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 12585217 OASCXSCCZZBICU-UHFFFAOYSA-N 455.374 3.795 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13023554 RKZFEPKVFVJCIT-VWLOTQADSA-N 486.576 3.914 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1 13163279 ZKXQSIOAEUFXLV-UHFFFAOYSA-N 474.546 3.962 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494972 VSKAGXCPTBTRBJ-JOCHJYFZSA-N 492.555 3.679 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685035 TWUAABDTWUNZDW-INIZCTEOSA-N 478.014 3.908 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 13688526 KWPDPZVAHKYQNU-UHFFFAOYSA-N 471.362 3.819 0 40 JHAB Cn1nnnc1SCCNCc1cc(Br)ccc1OCc1ccc(F)cc1 13945474 KZOUZNYFNWKQQI-UHFFFAOYSA-N 452.353 3.573 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)cc1 14066972 SZCSPRWATZCDCW-UHFFFAOYSA-N 462.571 3.763 0 40 JHAB O=C(CNc1ccccc1I)Nc1cc(C(F)(F)F)ccc1-n1cncn1 15289723 BLZYJKQFMZWCDL-UHFFFAOYSA-N 487.223 3.941 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 15471053 AJRLAXIGWPMTPR-UHFFFAOYSA-N 467.547 3.515 0 40 JHAB O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(NC(=O)c2cccs2)cc1 15771972 URNCPEYMIUZUJK-UHFFFAOYSA-N 452.517 3.699 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 17969510 UQMVARNJDLMDKL-UHFFFAOYSA-N 467.547 3.515 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc12 20083256 LXVLEBOUIDAJJX-DEOSSOPVSA-N 477.657 3.926 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20492925 WMRSWYKMHGQNCA-SFHVURJKSA-N 484.574 3.785 0 40 JHAB CC(C)[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 20503706 YYHVMDIZWSYNEJ-DWKCODDLSA-N 458.345 3.570 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1)N1CCOCC1 21712703 YBTWXBZDXZLDGN-UHFFFAOYSA-N 493.614 3.643 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1 22754578 NVFRDZQKIXDUPQ-UHFFFAOYSA-N 495.424 3.564 0 40 JHAB CN1CCN([C@H](CNC(=O)COc2ccc(OCc3ccccc3)cc2)c2cccs2)CC1 22931542 ZGQPRIKOBQKCEZ-XMMPIXPASA-N 465.619 3.811 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)N(CCN1CCOCC1)c1nc2c(Cl)cccc2s1 22998260 QJXZELBSWJAVIL-UHFFFAOYSA-N 459.955 3.700 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)cc1OC 23142835 MUFRUMFLDOWTRQ-HXUWFJFHSA-N 464.541 3.875 0 40 JHAB O=C(CN1CCN(Cc2ccco2)CC1)Nc1nc(-c2ccc(Br)cc2)cs1 23253242 JKMFNABLAQUXNI-UHFFFAOYSA-N 461.385 3.922 0 40 JHAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)OCc1ccc(-n2cccn2)cc1 24422785 OTMVYTIDDQHZLM-UHFFFAOYSA-N 468.307 3.754 0 40 JHAB O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612884 IQUSCFXAGDKUQE-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)c(=O)c2c1ncn2Cc1ccco1 25052157 JJVUZERGULHKSO-HXUWFJFHSA-N 494.592 3.539 0 40 JHAB CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5ccccn5)C[C@@H]43)C2=O)cc1 25184947 WJJVOBVNXCFQJH-IRPSRAIASA-N 495.583 3.919 0 40 JHAB NC(=O)N[C@@H](CC(=O)Nc1cc2c(cc1Br)OCCO2)c1ccc(Cl)cc1 27226049 MLOPJSBLOAAARI-ZDUSSCGKSA-N 454.708 3.612 0 40 JHAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2CCc2ccccc21 31643163 ILMAQXRKDOXMPN-MHZLTWQESA-N 453.498 3.680 0 40 JHAB CCOC(=O)c1c(SCCN2CCOCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 31852170 ZNWNXXSUGUQELY-UHFFFAOYSA-N 497.642 3.959 0 40 JHAB Cc1nc2c(C(=O)N3CCC(C)CC3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616036 HRKDLCXUQDCOTI-INIZCTEOSA-N 458.609 3.700 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)O[C@@H](C)C(=O)NC1CCCCCC1 32774334 GADMDJSMXRLFEM-HNAYVOBHSA-N 467.404 3.974 0 40 JHAB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1 33896753 JREKFDACKUMLND-RQTOMXEWSA-N 490.512 3.772 0 40 JHAB CCN(CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 36450926 LKRJXIFETHGZON-HSZRJFAPSA-N 454.530 3.912 0 40 JHAB COc1cccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)N3)c1 49543211 QDTIRJSBUVCTSP-MRXNPFEDSA-N 452.463 3.684 0 40 JHAB biogenic Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607440 GKNGWVDRACXVLP-QHCPKHFHSA-N 458.566 3.513 0 40 JHAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57642956 JCRQNWSFONXNQC-QHCPKHFHSA-N 458.566 3.513 0 40 JHAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 62726470 USQHXWFGRJZVJN-HSZRJFAPSA-N 482.606 3.676 0 40 JHAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)Nc1ccc2c(c1)OCO2 67289129 NNHRDZGZOQHDJI-UHFFFAOYSA-N 495.289 3.695 0 40 JHAB COc1cc([C@@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1 96318847 YFNWUOJJUKBOHC-WZONZLPQSA-N 487.555 3.807 0 40 JHAB COc1ccc(CCNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1OC 102529340 BEQGDVFTIBDUHG-UHFFFAOYSA-N 457.530 3.920 0 40 JHAB biogenic O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 102754958 JGAFSLQGKQERLF-YSFYHYPLSA-N 462.347 3.906 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)C1 103054263 IMAGKWKPRKQBIK-LHSJRXKWSA-N 451.543 3.780 0 40 JHAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 108116962 PYKATGHVGAATHX-CQSZACIVSA-N 466.592 3.955 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)cc1 138801157 MYSSNWWPKAHRQC-UHFFFAOYSA-N 466.412 3.940 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)c(C)c1 222789751 MBVRODLDZUAOCM-OAHLLOKOSA-N 481.412 3.802 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222963164 MNISXSVTQQTPMQ-OAQYLSRUSA-N 487.666 3.910 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223373296 SUCZDBOSFOOOPE-NRFANRHFSA-N 494.057 3.828 0 40 JHAB COc1cccc(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c1 223565916 FXGWCEFSHXQLQE-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB COc1ccc(N(CCCC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 224051047 CVZNIHQJVMRQGC-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB O=C(NCCOCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224203745 ARTGMJACFPMQPJ-GOSISDBHSA-N 485.433 3.868 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c(C)c1 224496868 HQSXOVKLTHJWAK-RUZDIDTESA-N 480.586 3.763 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224765194 LPURQNSXHWGUHJ-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2cccc(F)c2)S(C)(=O)=O)cc1 224800494 VCRYGRDIZLQZQB-UHFFFAOYSA-N 450.576 3.865 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1I 225021731 JCFXBNNXCOKMRJ-UHFFFAOYSA-N 452.292 3.618 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(Cl)c1 408535212 VHGLKUGPZPNBJB-UHFFFAOYSA-N 461.765 3.808 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1 408647760 XKLNUACPLJGWID-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408667427 TZIFLLWFVSYADY-HDICACEKSA-N 470.909 3.824 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(C)cc1 408822915 MVQJOCOPOGVDFM-RNHBDSLOSA-N 462.571 3.505 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)N[C@H]1c1ccc(OC)cc1OC 408987197 FAAKMVIZUOFDJW-QFIPXVFZSA-N 469.563 3.913 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccccc2)cc1OC 409006181 YOURSMACLHKLLL-UHFFFAOYSA-N 468.575 3.553 0 40 JHAB O=C(O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 409097631 NMDFRGRZFNVMDA-VGOFMYFVSA-N 498.660 3.505 0 40 JHAB CC(C)N1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O 409124225 ADVBAAOHKZZKQI-NVMNQCDNSA-N 492.395 3.707 0 40 JHAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)o1 409166155 CMXJODYRTNUPIV-UHFFFAOYSA-N 458.565 3.727 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 409181253 AHQQWJNEQLSRAH-UHFFFAOYSA-N 461.401 3.591 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2cccc(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409379335 WFPMBFQTZWGNAK-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB COc1cc(Cn2nnnc2C2(NCCc3c[nH]c4ccccc34)CCCC2)cc(OC)c1OC 575443737 LYOMGBPXYQHJPU-UHFFFAOYSA-N 476.581 3.830 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCCn1cccn1 585274787 NVIJWFVRBWOPBW-UHFFFAOYSA-N 469.557 3.906 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)N2CCOCC2)c1C 872016 FEMMBSGSDFSYDB-UHFFFAOYSA-N 457.335 3.875 0 40 JHAB CCOc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCCC4)n12)CC(C)(C)OC3 1241829 AYVDHCIGVSIUCM-UHFFFAOYSA-N 461.613 3.694 0 40 JHAB O=C(c1c(F)cccc1F)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325160 WOANTBVNNXBGPU-AWEZNQCLSA-N 484.894 3.514 0 40 JHAB COC(=O)[C@H](C)Sc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2274356 BXOZSYLWNUTXKH-XJKSGUPXSA-N 484.603 3.846 0 40 JHAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)cc(=O)c2cc1Cl 2331560 MDAQVIZHPYIGKQ-GJZGRUSLSA-N 490.965 3.805 0 40 JHAB COC(=O)c1sc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(C(=O)OC)c1C 2629793 GEELVCJZUAKSRC-UHFFFAOYSA-N 484.530 3.785 0 40 JHAB Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1 2694182 HQLAJOLXTKDMBN-UHFFFAOYSA-N 458.547 3.555 0 40 JHAB aggregator CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)cc1OCC 3008491 GEAJCHKOTDGEFA-UHFFFAOYSA-N 455.536 3.659 0 40 JHAB CCCn1c(=O)n(C)c(=O)c2c(SCc3cc(C(C)=O)ccc3OCC)nc(C3CC3)nc21 3430135 UWTOJWYIIDRVQW-UHFFFAOYSA-N 468.579 3.671 0 40 JHAB Cc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3453238 BMWNLVAFEFXXBK-UHFFFAOYSA-N 480.586 3.711 0 40 JHAB COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 4092571 IWNYQMUWQNJHTR-RUZDIDTESA-N 490.560 3.555 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCCCC2)cc1 6321389 NCRVWAPSEVQSEO-XMMPIXPASA-N 458.566 3.764 0 40 JHAB O=C(Nc1cccnc1)c1cc(I)ccc1I 6445251 MTGNBDYDWZUXLG-UHFFFAOYSA-N 450.017 3.543 0 40 JHAB CCOc1ccc(N(C(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8613618 FQNZDXJLRAUWBO-UHFFFAOYSA-N 479.558 3.620 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 8876461 XHQQIGWWFXMFSA-SLCGYIOCSA-N 472.589 3.693 0 40 JHAB biogenic CC[C@H](C)NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2C)CCCC4)CC1 9130560 QDIZPBCWNHAHNV-INIZCTEOSA-N 454.567 3.512 0 40 JHAB O=c1/c(=C/c2cc(Br)c(O)c(I)c2)sc2nc3ccccc3n12 9260465 UGWNGOOMJQPIFL-QPEQYQDCSA-N 499.127 3.530 0 40 JHAB Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)CCC2=O)c1 9390511 FRDZEPFESQICTL-UHFFFAOYSA-N 462.506 3.916 0 40 JHAB CSc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9491851 PQXAOAUGMNUFBS-UHFFFAOYSA-N 495.626 3.871 0 40 JHAB CCN(CC)CCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 9506872 DNBIVZOTJFCUGX-FQEVSTJZSA-N 465.704 3.948 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(OCc2cscn2)cc1 9515323 BDOUGEMKRHFDSQ-UHFFFAOYSA-N 467.532 3.565 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1 9525942 ZDHYKWNDAOCOAK-KRWDZBQOSA-N 472.925 3.750 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C 9561765 GIKORBYEHLIXNX-QGZVFWFLSA-N 485.573 3.733 0 40 JHAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9606998 OJZYMVVMLAENTC-UHFFFAOYSA-N 490.560 3.973 0 40 JHAB COc1ccc(N(CC(=O)N2C[C@H](C)C[C@@H](C)C2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 9635073 BZCJTQDNFBVISE-QZTJIDSGSA-N 458.580 3.598 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)ccc21 9711912 ORAKNVGGKVWVAU-UHFFFAOYSA-N 465.579 3.636 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1-n1cccc1 9738089 OGXUJFSKVIQVJL-UHFFFAOYSA-N 491.573 3.898 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9740872 BZZHRDDZQMVCKW-LJQANCHMSA-N 473.931 3.574 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)Nc1ccccc1Br 9792638 LEULTUVLKRGXHW-UHFFFAOYSA-N 470.414 3.750 0 40 JHAB Cc1ccccc1-c1nnn(CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 9956820 MHILWFHCDADJLR-UHFFFAOYSA-N 489.001 3.505 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2-c2ccccc2)cc1 9988262 USBQIYMLBSKMJH-UHFFFAOYSA-N 469.567 3.571 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1N1CCCC1 10009879 GFNCLNITKCIZRL-UHFFFAOYSA-N 466.401 3.990 0 40 JHAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2)CC1=O 10462319 VIWIKUXCEBLQPC-QGZVFWFLSA-N 469.538 3.552 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)cc1 12311849 VPSXIYGRGCPYHJ-SFHVURJKSA-N 464.971 3.772 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 12412429 QBLJOOORDZKAKW-PZDOZLBDSA-N 477.973 3.933 0 40 JHAB Cc1ccc(S(=O)(=O)Cc2c(CC(=O)NCCO)n(Cc3ccccc3)c3ccccc23)cc1 12461780 OYNLAXFEYGDDFW-UHFFFAOYSA-N 476.598 3.623 0 40 JHAB CCCOc1ccc(Br)cc1[C@@H]1NC(N)=Nc2nc3cc4c(cc3n21)OCCCO4 12507758 FWYHMLLXSOTZMK-LJQANCHMSA-N 472.343 3.845 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2)cc1 12521130 GMGHWMOIDPFTNI-UHFFFAOYSA-N 497.573 3.605 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2ccccc2F)c2nccn2C)cc1S(=O)(=O)N1CCCCC1 12560025 OXYNTFIDQPCQRQ-JOCHJYFZSA-N 470.570 3.562 0 40 JHAB Cc1ccc(-c2cnc(S[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 12628180 QRVIVAUTOKZQKN-NQIIRXRSSA-N 469.632 3.974 0 40 JHAB CCCCOc1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 12661901 YLJPLASMLMRLTJ-UUOWRZLLSA-N 468.506 3.681 0 40 JHAB biogenic O=C(NCc1ccccc1OC(F)(F)F)NCc1ccccc1S(=O)(=O)N1CCCCC1 12756666 BFVHMTCIVGWLSA-UHFFFAOYSA-N 471.501 3.759 0 40 JHAB Cc1ccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1C(F)(F)F 12766900 QVDDKLLKDUSIOM-UHFFFAOYSA-N 497.495 3.735 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 12798522 HSSAMFBFWOALJM-JOCHJYFZSA-N 489.644 3.611 0 40 JHAB CCN(CC)CCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12865184 QYLARILJIBLDDC-NDEPHWFRSA-N 487.604 3.870 0 40 JHAB biogenic Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCCn1nc2ccccn2c1=O 12919659 ODAMHEWRVUVMPF-MDZDMXLPSA-N 472.332 3.613 0 40 JHAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13037781 YSBZZFAGPXBYEA-UHFFFAOYSA-N 489.351 3.733 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1 13074245 LPOWMGHPBUAXGD-UHFFFAOYSA-N 484.666 3.670 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)c(OC)c1 13083959 GNLLUDHUGVPOOP-OAHLLOKOSA-N 483.521 3.799 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1C 13501603 RGEIQQZUIQANFA-UHFFFAOYSA-N 450.564 3.828 0 40 JHAB CC(C)[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13503418 RZGVZGOTHDTEGS-JOCHJYFZSA-N 456.612 3.974 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1I 13647276 XSBGVBCFDIAVOH-HNNXBMFYSA-N 473.332 3.881 0 40 JHAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](CC(C)C)C(=O)N3CCCCC3)CC2)cc1 13655231 PVAQEMWWEGFAET-UBVWURDFSA-N 491.698 3.623 0 40 JHAB CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C 14108928 VJMJAGORUQBHDX-OXJNMPFZSA-N 466.611 3.557 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC 15229745 YYHZEEQDHVORRH-UHFFFAOYSA-N 498.601 3.575 0 40 JHAB COc1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)c(OC)cc1Cl 16194755 BGNRDUCNRANEOR-FPAXGFGJSA-N 489.911 3.993 0 40 JHAB Cc1ccc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cc1S(N)(=O)=O 16234098 ZWJLKFCGACXEJR-UHFFFAOYSA-N 451.957 3.892 0 40 JHAB Cc1cccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 16349796 WOBCLBVXKQWERK-UHFFFAOYSA-N 453.486 3.742 0 40 JHAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc(Br)cc1 19930776 WQMGCEGWRXDYTR-AWEZNQCLSA-N 451.386 3.700 0 40 JHAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(OC)cc1 20042728 HPLJEUWQYHXWSB-ZJSXRUAMSA-N 466.559 3.919 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)ccc1Cl 20456460 LTFSTAMJVWAYAE-UHFFFAOYSA-N 489.775 3.684 0 40 JHAB Cc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C 22998742 WMLCCXHDEYPETL-UHFFFAOYSA-N 453.564 3.663 0 40 JHAB CN(C)Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)cc1 23899112 RPDNCHBWURQRBF-UHFFFAOYSA-N 494.548 3.782 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1 23909252 GHLMBIXMDYDUOX-UHFFFAOYSA-N 468.557 3.531 0 40 JHAB CN(C(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O)C(c1ccccc1)c1ccccc1 24754042 OLGWXRKTSJFQAW-SANMLTNESA-N 463.484 3.980 0 40 JHAB COc1cc(C)c(CN2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1OC 25534663 GGBVDCYMFUQRBM-UHFFFAOYSA-N 469.529 3.863 0 40 JHAB Cc1c(C(=O)Nc2ccc(OCC(=O)N(C)C)cc2)cnn1-c1ccc(Br)cc1 25659049 WGXRZRBSRRSOBD-UHFFFAOYSA-N 457.328 3.663 0 40 JHAB COc1ccc(-c2cc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 27580840 OJIHGRIVBMKAOT-GOSISDBHSA-N 460.939 3.833 0 40 JHAB CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1nc2ccccc2s1 32722469 MVBBFQOZAHNGHT-UHFFFAOYSA-N 487.603 3.521 0 40 JHAB O=C(Cc1cc2c(cc1Br)OCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 32740562 AKMHWXUDUVPDPM-UHFFFAOYSA-N 495.395 3.576 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-n4cnc5ccccc54)nc3)CC2)cc1 32796663 CTBRTUBONCMMHE-UHFFFAOYSA-N 475.574 3.768 0 40 JHAB CN1CCc2nc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2C1 32997955 XRMKSSIBIPYZSQ-HXUWFJFHSA-N 450.564 3.607 0 40 JHAB COc1cc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc(OC)c1OC 33170500 BJDCPMPPWCPGBM-UHFFFAOYSA-N 496.907 3.883 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([C@H](C)O)c3ccccc32)c(OC)c1 33765133 IZBSEGMHAFWCSX-OFCHUQFISA-N 455.510 3.635 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2C)c1 33774363 YEMSAGIVXTTZAU-UHFFFAOYSA-N 454.552 3.712 0 40 JHAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccccc1OC 44803362 RRZNSBZKDONEIQ-UHFFFAOYSA-N 453.564 3.698 0 40 JHAB C[C@@H]1Oc2ccccc2N(CC(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)C1=O 58218549 BUBRODQZYNHDOZ-RDJZCZTQSA-N 466.925 3.910 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1C 64985919 JMDOBQHXCVJHNS-DEOSSOPVSA-N 494.569 3.993 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)Nc1cccc(Cl)c1 67219255 PWWHRDDMOVXBMD-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB COc1ccc(CNC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)c(OC)c1 71768397 VQXPFNUHMMDUJI-UHFFFAOYSA-N 462.510 3.562 0 40 JHAB O[C@H](COCc1ccc2c(c1)OCO2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 96682219 GQDPBEWQFUINBJ-VWLOTQADSA-N 460.574 3.700 0 40 JHAB COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 100888854 LKACZRKVNXSLEG-QFIPXVFZSA-N 494.494 3.999 0 40 JHAB O=C(CN1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 101064842 GZNFJSDGERIDDW-DFQSSKMNSA-N 484.346 3.744 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3cccc(OC)c3)cc2)cc1 222699433 CSFQZXGWTUNZTA-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223162494 MWRFLXBMDUKKAC-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223640980 BABJXYBUUGDDSH-JOCHJYFZSA-N 493.629 3.744 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224623116 WTCJPEXKDNEENJ-IBGZPJMESA-N 494.057 3.665 0 40 JHAB COc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)cc1 224706619 CLDTYORSXMLAOT-MRXNPFEDSA-N 463.372 3.778 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225025368 RDVRNJSSDLNORQ-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225082591 ZYRBLZKNCOAHQE-FGZHOGPDSA-N 487.666 3.873 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225406583 JVMGYMKIYPXAQM-IBGZPJMESA-N 494.057 3.666 0 40 JHAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NC(C)C)cc1 225531901 UFGZGLQMNZCXIX-NRFANRHFSA-N 495.645 3.711 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)cc1NCc1cccnc1 257238979 HNJCWXRCKRECEL-QFIPXVFZSA-N 471.561 3.681 0 40 JHAB COc1ccc(-c2ccc(=O)n(C3CCN(S(=O)(=O)Cc4cccc(C)c4)CC3)n2)cc1F 257259215 KXJHUHFUPYLXIX-UHFFFAOYSA-N 471.554 3.533 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260876708 BODBLHVVFXSCJF-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260962725 LFKYJPPICJOXGF-QPPBQGQZSA-N 487.666 3.646 0 40 JHAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1 408615547 QMELJCLREKPKQL-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408655299 GXNHQWSHHVZZGX-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c(C)c1 408672425 ZBGKYLFXDSYXKS-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408974925 FYCCZQZOJSYZPU-RNHBDSLOSA-N 494.638 3.919 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC 409199393 CCQKQZAMFDCVII-NDENLUEZSA-N 484.530 3.621 0 40 JHAB CC(=O)N(c1ccc(F)cc1)c1nc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cs1 518999715 CKFNPAMVHLDQDN-FQEVSTJZSA-N 493.524 3.975 0 40 JHAB O=C(Nc1ccc(Oc2cccc(F)c2)c2ccncc12)C1CCN(c2ccc3nnnn3n2)CC1 590465381 FBGBGRCUARHUTL-UHFFFAOYSA-N 484.495 3.854 0 40 JHAB CCOc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)cc1 643573224 QTGRDJPVIYCCRO-UHFFFAOYSA-N 474.557 3.745 0 40 JHAB O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)N1CCOCC1 877676 KXHPAVDLSOJYHS-UHFFFAOYSA-N 459.369 3.648 0 40 JHAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 937828 MBFWMNWYVRPUMI-FMIVXFBMSA-N 453.545 3.557 0 40 JHAB NC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)sc2c1CCCC2 1891270 HWMVYVPWHMEGEC-UHFFFAOYSA-N 482.566 3.725 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)cc1 2354689 UXJQETXIYSETOF-SESVDKBCSA-N 469.969 3.938 0 40 JHAB Cc1sc2nc(COC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)[nH]c(=O)c2c1C 3264169 ZNDKICXWHFLNIX-UHFFFAOYSA-N 475.592 3.523 0 40 JHAB COCCNC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 3481081 AITMCOGZGMGLDU-UHFFFAOYSA-N 461.385 3.611 0 40 JHAB Cn1c(CCC(=O)N[C@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6143025 UGCLKPOPLKVWOX-QFIPXVFZSA-N 480.634 3.874 0 40 JHAB COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@H]3COC(=O)[C@@H]32)cc(Br)c1O 8655144 BSKICLMHDWRWQY-XZOAIXRZSA-N 479.323 3.666 0 40 JHAB COc1cc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC 8783327 VBLJWXWPBWHHOO-AREMUKBSSA-N 465.477 3.859 0 40 JHAB biogenic,in-vitro O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1cccc(Cl)c1 9124741 FFFHNIMUMLIMML-UHFFFAOYSA-N 485.389 3.641 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2-c2ccc(Cl)cc2)cc1 9125248 IIYBIGVOTONNJG-IBGZPJMESA-N 491.038 3.634 0 40 JHAB Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(C(F)(F)F)c2)cc1 9209960 FXVFCIVWHAOZDQ-UHFFFAOYSA-N 453.424 3.670 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 9220598 NFTXGRKOIFFYEI-UHFFFAOYSA-N 489.601 3.559 0 40 JHAB COc1cccc(CN(C)C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)c1OC 9223941 YQYGOWQMNRDPJD-UHFFFAOYSA-N 496.585 3.657 0 40 JHAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC[C@H]4CCCO4)n3N)c3ccccc3n2)cc1 9284869 NYZVWUQPAACYJG-GOSISDBHSA-N 474.590 3.570 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 9329243 DMLVKOIBVNEJTN-HXUWFJFHSA-N 457.530 3.659 0 40 JHAB COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1OC 9468096 ISVKHWKSWWSSKH-UHFFFAOYSA-N 498.557 3.548 0 40 JHAB C[C@H](NC(=O)COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2 9601135 CBKBUFWHMNXLGO-ABVOBTCJSA-N 474.045 3.726 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9614098 CSYOMXFRONQYHG-UHFFFAOYSA-N 453.495 3.771 0 40 JHAB CCCOc1ccc([C@@H](C)NC(=O)NCc2ccc(CS(=O)(=O)NC)cc2)cc1OCCC 9614179 ZGAAQUTXKDKVBG-GOSISDBHSA-N 477.627 3.874 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 9662583 BTFYVUGMTXDJOY-FQEVSTJZSA-N 482.631 3.560 0 40 JHAB O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9672341 XCPHANVFRKWBQG-QFIPXVFZSA-N 494.525 3.889 0 40 JHAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)c1ccc2c(c1)CCC2 9793077 QIMFRMHYUPJTOO-MRXNPFEDSA-N 499.614 3.610 0 40 JHAB COC(=O)c1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1 9805317 BFFAPQIZPVUEND-OCEWKHMESA-N 494.572 3.811 0 40 JHAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(I)c1 9818542 VMHVLPLPNQYDIX-UHFFFAOYSA-N 464.332 3.741 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9867714 GFBVNOLBMVFAAT-MRXNPFEDSA-N 458.609 3.712 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C(=O)N1CCCCC1)c1cccc(Cl)c1 10254609 VVNOWFXBTWVBKV-UHFFFAOYSA-N 491.997 3.614 0 40 JHAB CCCn1c(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nc2ccc(C(F)(F)F)cc21 11021834 HPCJCJDNGKPRDO-OAHLLOKOSA-N 475.558 3.735 0 40 JHAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1 11077483 XJOXQHHBXCDTMR-UHFFFAOYSA-N 465.627 3.877 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCCc1ccc2c(c1)OCCO2 11423272 VYRWIRLAHSZTCR-UHFFFAOYSA-N 476.558 3.809 0 40 JHAB Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444271 DZIFMOWYESERAV-UHFFFAOYSA-N 479.422 3.874 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478297 OVGYYWBQCZZKRQ-JOCHJYFZSA-N 476.537 3.832 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)c2)cc1 12507835 UTMRAHCQYTWUOT-HXUWFJFHSA-N 452.532 3.708 0 40 JHAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12537490 QGRZLRSVGDGZAO-QFIPXVFZSA-N 480.506 3.750 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1 12774669 RKNLVOSIGMZLFT-UHFFFAOYSA-N 476.455 3.731 0 40 JHAB CC(C)N(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(C)C 12887270 GFRGPJKUUQWLET-UHFFFAOYSA-N 498.011 3.995 0 40 JHAB COc1cccc(-c2nc(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cs2)c1 13017509 RWKMFUFKEAWQTD-XNTDXEJSSA-N 455.605 3.937 0 40 JHAB COc1cc(NC(=O)COC(=O)COc2ccc(OCc3ccccc3)cc2)cc(OC)c1 13075944 UGMCVJVXKKCLKI-UHFFFAOYSA-N 451.475 3.844 0 40 JHAB Cc1cc2nnc(SCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2c2ccccc12 13416514 KUYANTVJRYHGEN-IBGZPJMESA-N 459.531 3.576 0 40 JHAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1Cl 13609749 WJXXXROAIVDBQJ-UHFFFAOYSA-N 475.998 3.815 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N[C@@H](c1ccccc1)c1cccs1 14169596 PHZUKXOEEHOAMM-REWPJTCUSA-N 458.543 3.598 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OC(C)C)c2)CC1 14271714 XPTFDJQJUQXCBA-UHFFFAOYSA-N 454.596 3.659 0 40 JHAB COc1ccc(NC(=O)COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1Cl 15553640 RVMZOKGKOJLHEA-UHFFFAOYSA-N 452.898 3.635 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C3CC3)n1Cc1ccccc1)CC2 16680199 LTEPQHRUCSOMIL-UHFFFAOYSA-N 464.591 3.898 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 17169811 DTCUXINKHQVPGG-NRFANRHFSA-N 463.962 3.914 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCC[C@H](C(F)(F)F)C1 18233168 TUTFTMPESLHDBZ-SFHVURJKSA-N 499.530 3.751 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1 18244780 DFUSCVDKBDVIJB-OFAXGOBFSA-N 458.514 3.718 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1OC 19854254 AGZKEYDKSWENCR-UHFFFAOYSA-N 463.357 3.993 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c(Cl)c1 20110705 PJNXAAXNQUPCHN-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COCCCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 21398853 ZQFFILINULYLNI-KRGUIMPISA-N 498.649 3.708 0 40 JHAB Cc1n[nH]c(O)c1[C@H](c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1c(O)n[nH]c1C 21678073 HAYUUAPGCQYDNC-UHFFFAOYSA-N 474.926 3.762 0 40 JHAB C[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5ccccc5F)CC4)[nH]c(=O)c23)C1 21882446 QOZQIKHAIXTDEY-HNNXBMFYSA-N 454.571 3.530 0 40 JHAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1Cl 22258899 KYAMEKDBEZWVFS-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1 22271753 PJHURDWWHPDHHX-DEOSSOPVSA-N 481.574 3.572 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2OC)N2CCN(c3ccccc3F)CC2)c1=O 22697370 GXEFWPKLSJCWKA-AREMUKBSSA-N 481.568 3.950 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N(Cc1c(F)cccc1Cl)C1CC1 22897851 NBIJDGORDRJYBM-KRWDZBQOSA-N 466.962 3.741 0 40 JHAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 24008465 WZQNCLPVAAXSNP-UHFFFAOYSA-N 484.405 3.867 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(-n3cncn3)cc2)cc1 25442621 HGDVXBKYTCJZLF-RUZDIDTESA-N 481.512 3.811 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1 25584950 PRHSCXKWYMWLAS-VXKWHMMOSA-N 479.621 3.617 0 40 JHAB O=C(COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)NC12CC3CC(CC(C3)C1)C2 27776532 DZYPEOVSIJPVFF-UHFFFAOYSA-N 472.541 3.725 0 40 JHAB O=C1Cc2ccc(C(=O)CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)cc2N1 28616810 HADBKSJLRUWSEU-UHFFFAOYSA-N 453.955 3.991 0 40 JHAB COc1cc(Br)c(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC 32860147 CFVZPTBFGBOSEP-AWEZNQCLSA-N 476.371 3.662 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nnc(C)o2)c(Br)c1 32926300 DZLKJVCCMOJLAJ-UHFFFAOYSA-N 466.313 3.785 0 40 JHAB Cc1ccc(NC(=O)c2cccc(-c3nnn[nH]3)c2)cc1S(=O)(=O)Nc1ccccc1Cl 35336501 PFWDGNVSFBEQFI-UHFFFAOYSA-N 468.926 3.882 0 40 JHAB Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)nc23)c1 35425413 MYLKNJRTHDHXQO-UHFFFAOYSA-N 497.511 3.863 0 40 JHAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 35828497 GQGNBPNPISRPSX-NCYKPQTJSA-N 498.322 3.516 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414710 LBGQPOKEHJWTND-RUZDIDTESA-N 463.578 3.821 0 40 JHAB Cc1ccc(-c2nc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccccc4C)c3=O)no2)cc1 62728315 SXMACDANWGQVCX-UHFFFAOYSA-N 481.512 3.517 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1cccc(Cl)c1 66088623 UKAPAHHONLYZRK-INIZCTEOSA-N 488.949 3.954 0 40 JHAB Cc1cc(F)ccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 67219021 XSCXIWICRIHQOW-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67689650 IOOWBMCOQIXLSM-OAQYLSRUSA-N 475.376 3.597 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2N2CCN(C(=O)OC(C)(C)C)CC2)cc1 72216471 QRVJBILNYFTVCW-JOCHJYFZSA-N 486.638 3.973 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c(C)c1 79216487 YXUBQYGYKGVDJC-UHFFFAOYSA-N 452.367 3.808 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Nc1ccc(-c2ccccc2)cc1 89851168 VBQZKEDTKAKYTK-UHFFFAOYSA-N 471.529 3.577 0 40 JHAB COc1ccc(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)cc1 95474278 JHAFBHBLAQWAPI-RPBOFIJWSA-N 458.514 3.613 0 40 JHAB O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC1(CO2)C[C@H]2C=C[C@H]1C2 100099305 XZROUEURKQNBEF-SUZCJKPRSA-N 457.574 3.595 0 40 JHAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 101343421 BWYQYIZSZDPTBN-YQYRJILISA-N 456.329 3.733 0 40 JHAB CC(C)COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC(C)C)[C@@H]1c1ccc(Br)cc1 102698528 REAVNVMUGROIJN-QTDGGUCWSA-N 483.399 3.887 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc2C)c(C)c1 102806624 RRMAVSXGWYZABU-NHCUHLMSSA-N 495.601 3.692 0 40 JHAB CC(C)[C@H](C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1)N1C[C@@H](C)O[C@H](C)C1 107349685 VPJIJBSIWRAXQR-DBXWQHBBSA-N 451.011 3.540 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCC(C)C)CC2=O)cc1 198119527 SZTPGZCZRVMJMT-KRWDZBQOSA-N 457.958 3.791 0 40 JHAB CC(C)(CC(=O)N1CCN(c2ccccc2)CC1)CC(=O)N1CCN(c2ccc(F)cc2)CC1 199404962 MBRVDDWZQOHSIP-UHFFFAOYSA-N 466.601 3.630 0 40 JHAB O=C(NCCNc1ccnc2cc(Cl)ccc12)c1cnc2sc3c(n2c1=O)CCCC3 223042961 ZGVRKHVVGZGYQE-UHFFFAOYSA-N 453.955 3.678 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223078669 UXGPDWYGCCBWKE-MRXNPFEDSA-N 475.383 3.706 0 40 JHAB CSc1nnc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 223273923 ZSASUDMLYHLRGO-UHFFFAOYSA-N 455.414 3.752 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 223349225 LHDUMFDYLGMDGR-HSZRJFAPSA-N 487.622 3.895 0 40 JHAB COc1ccc(N(CCCC(=O)NCCCc2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1 223484862 IQJCYDANPZRYEP-UHFFFAOYSA-N 462.612 3.778 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(CC)cc1Br 223996287 YRMIUOVDWAJFLU-INIZCTEOSA-N 477.399 3.952 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccccc2OC)cc1 223996718 DWNDLDCYALMEKQ-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1C(=O)N1CCCC1 224159583 AYBZCHZHIUBVHH-UHFFFAOYSA-N 469.028 3.964 0 40 JHAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)ccc1Cl 224378866 FKSMRRMXWORZIX-UHFFFAOYSA-N 493.434 3.525 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3cccc(CN4CCOCC4)c3)c2)cc1 224750529 AGKVOGJKYLNOJC-UHFFFAOYSA-N 493.629 3.582 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1 224814100 LYIIFGJXKCZUII-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 225376855 ZCZWSJKEAJERPC-OALUTQOASA-N 454.567 3.731 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 225385747 AGBGKLMUZILYFQ-GOTSBHOMSA-N 490.614 3.816 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225560595 LUZVUIAIUKRAKF-IBGZPJMESA-N 494.057 3.665 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225717611 XVKYWPQZOGUGMK-QFIPXVFZSA-N 491.629 3.704 0 40 JHAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 225937205 XROXTCYHBCOMIE-UHFFFAOYSA-N 461.035 3.834 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2OC)Cc2ccccc2)cc1 226064391 VWSHXMRLPXQUEE-UHFFFAOYSA-N 498.601 3.610 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 229672579 ZPZPNFJGMOEASD-KEZOAJOQSA-N 453.473 3.854 0 40 JHAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 253487205 GQGNBPNPISRPSX-BURNTYAHSA-N 498.322 3.516 0 40 JHAB O=C(O)c1cccc(F)c1OCC(=O)N(CCc1ccccc1)Cc1ccc2c(c1)OCO2 257220317 DKJDRHNFCYQUAZ-UHFFFAOYSA-N 451.450 3.903 0 40 JHAB CC(C(=O)N1CCC[C@@H](Cc2[nH]ncc2S(C)(=O)=O)C1)(c1ccccc1)c1ccccc1 257268836 MNKOUBUQGGUJIL-IBGZPJMESA-N 451.592 3.601 0 40 JHAB Cc1cncc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)c1 257315675 VCJJTHWLXYMPAX-UHFFFAOYSA-N 485.028 3.509 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260906723 FHSFLLNUAIQOLR-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB CCCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408583336 HOTJKCFVULNGAZ-IBGZPJMESA-N 453.402 3.645 0 40 JHAB COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1 408590340 GCUJBQRNWJOHBK-OAQYLSRUSA-N 489.391 3.986 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408591134 JAIHZJKVBWIHGX-RUZDIDTESA-N 498.048 3.887 0 40 JHAB O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408606029 LAQIUSFLDCPPRP-OAHLLOKOSA-N 475.332 3.566 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408650333 AXAMXYWUXKRYKI-KLCOADPKSA-N 472.541 3.743 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1Cl 408652866 DFHAREAMGNARKS-RTBURBONSA-N 452.894 3.900 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)c(C)c1 408668002 QRSVTWFEBYHGAB-HDRMWAHZSA-N 496.563 3.819 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C1 408700253 BVEPWRDMKHZNKC-QGZVFWFLSA-N 460.552 3.587 0 40 JHAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 409062760 ALYNQPSTQFRBHV-UHFFFAOYSA-N 474.374 3.789 0 40 JHAB COC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O 409067302 CJAXXJVFVVAVIY-OVCLIPMQSA-N 465.687 3.752 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1 409069220 MAHCNVWIUKSDMY-RRPNLBNLSA-O 485.608 3.866 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1Cl 409323467 OERRRRVOEUALIM-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OC(C)=O 409355724 KJNBXYQCLDRKIA-ZDLGFXPLSA-N 460.895 3.949 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 409391518 ODDZMJNRXZWJJZ-UHFFFAOYSA-N 479.558 3.804 0 40 JHAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cc2c(C)noc2C)Cc2ccccc21 643580338 VJRCLHPGOPEJDI-UHFFFAOYSA-N 489.620 3.907 0 40 JHAB CC1(C)COCCC[C@H]2CN(C3Cc4ccccc4C3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O 1534604431 KFSAXQVUICSAFQ-KLJDGLGGSA-N 468.682 3.918 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SCC2 755459 VSHFBLWUZBLFEX-UHFFFAOYSA-N 451.573 3.571 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@@H]2CCCO2)cc1 890773 FRYOGVFMAGGFPO-IBGZPJMESA-N 467.547 3.643 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 1374244 NDPMTIUUVKDGGS-JOCHJYFZSA-N 466.586 3.672 0 40 JHAB COCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCC3 2074600 RHSRYMFHLAEZKG-UHFFFAOYSA-N 459.593 3.723 0 40 JHAB CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)[C@H](c3cccc(OC)c3)N12 2181129 ULBBZUCRDQHHIU-FQEVSTJZSA-N 482.924 3.905 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 3067262 YNJYCPHMDHGCHP-LJQANCHMSA-N 468.575 3.819 0 40 JHAB CCc1c(C)sc(N[C@@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)c1C(=O)OC 3622290 LTVWVAKDZJAHAB-FQEVSTJZSA-N 472.485 3.608 0 40 JHAB CCNC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccc(OCC)cc1 8622055 ARUHGCWZCMYNMK-UHFFFAOYSA-N 472.567 3.587 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)c1 8720511 FFBCHAMZVFCEOV-UHFFFAOYSA-N 474.586 3.789 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)[C@@H](c3ccco3)C2)cc1 9217656 OMYANOQTDUZLNG-RUZDIDTESA-N 499.571 3.946 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl 9442590 MOKRQYZEMTXJGW-UHFFFAOYSA-N 498.363 3.818 0 40 JHAB CCn1c(COC(=O)c2oc3ccc(OC)cc3c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9468516 MKBXZUBFMKGMOH-UHFFFAOYSA-N 471.535 3.727 0 40 JHAB COc1ccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)c(OC)c1 9643546 FZMOBTAFLOAIPP-HHHXNRCGSA-N 471.513 3.822 0 40 JHAB Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc2c1 9707976 UYQGGQWUNUXIHR-UHFFFAOYSA-N 463.600 3.811 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnnn3Cc3cccs3)[C@H](c3ccco3)C2)cc1 9711783 PEIZRLXHSKCRKL-IBGZPJMESA-N 480.575 3.855 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCCC1 9952567 GJCYYUWORLJTTF-UHFFFAOYSA-N 472.592 3.544 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 10277590 DMZNVIZUVYLISF-UHFFFAOYSA-N 473.639 3.581 0 40 JHAB O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691550 ZAKVIVVPVLTSIQ-UHFFFAOYSA-N 455.407 3.894 0 40 JHAB CS(=O)(=O)c1ncc(N(Cc2ccccc2)Cc2ccco2)c(C(=O)Nc2ccccc2)n1 11917000 YBFNETRYKATKDC-UHFFFAOYSA-N 462.531 3.932 0 40 JHAB Cn1c(N2CCN(C(=O)c3ccc(Br)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 12391935 BNOKBUDZNWPIPN-UHFFFAOYSA-N 487.423 3.599 0 40 JHAB CCCn1c(/C(Cl)=C/c2ccc(C(=O)O)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12559006 RLPIHDIXNPIPTF-RGEXLXHISA-N 489.981 3.902 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)CC2)c(C)c1 12577967 LIYFQYHWGCHJSX-QHCPKHFHSA-N 498.624 3.791 0 40 JHAB CCC[C@H](CNC(=O)CSc1nnnn1C[C@@H]1CCCO1)c1ccc(Cl)cc1Cl 12730155 ZOGMYPTXNMMMEE-HIFRSBDPSA-N 458.415 3.951 0 40 JHAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 12751664 ZWEDTYTZDLXOOL-UHFFFAOYSA-N 452.355 3.740 0 40 JHAB Cc1c(C)c2c(OCC(=O)Nc3ccccc3C(N)=O)cc3c(c2oc1=O)CCC(C)(C)O3 12887122 MXYKQTNIBHKBDB-UHFFFAOYSA-N 450.491 3.630 0 40 JHAB biogenic O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 12895462 ZTTLHYIBDVTSPR-HSZRJFAPSA-N 466.497 3.766 0 40 JHAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CC=C(c2ccccc2)CC1 13038416 WXUVSWWHVYPREQ-HXUWFJFHSA-N 453.608 3.978 0 40 JHAB Cc1cccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 13040764 LAZOMMYKJTVASN-UHFFFAOYSA-N 488.588 3.778 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)sc(C)c1C 13071687 LWQWLNZCVBDVGI-UHFFFAOYSA-N 476.986 3.892 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1 13120291 INKDHHVLEXJERE-UHFFFAOYSA-N 485.635 3.556 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 13163261 MWLTUDYZJZLQKJ-LJQANCHMSA-N 497.979 3.798 0 40 JHAB Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1C 13501570 FJXKMFUXTDXAFH-UHFFFAOYSA-N 464.591 3.871 0 40 JHAB COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)cc1 13712816 BBJWBRFUUVRNRJ-FOIQADDNSA-N 450.516 3.865 0 40 JHAB CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(C)c2OC)c(C(=O)OCC)c1C 14269719 HTTMJFVSKXROJT-UHFFFAOYSA-N 464.565 3.854 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OCC)cc1)CCC3 15184576 MFAAFRRTHLADKC-ZDUSSCGKSA-N 486.619 3.661 0 40 JHAB COc1cc(N[C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc(OC)c1OC 15462292 UNKUJARTLPLZPO-LLVKDONJSA-N 453.417 3.517 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccc(C)cc3)CC2)cc1 15712778 URVIAVWSNDJULC-UHFFFAOYSA-N 456.589 3.879 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(OCc4ccccc4)cc3)nnc1n2CCc1ccccc1 16838092 PNTMERNEVIFXSB-UHFFFAOYSA-N 492.539 3.560 0 40 JHAB C[C@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1Cl)C(=O)N[C@H]1CCS(=O)(=O)C1 18460273 OWWZZIIHMRPXGH-RDJZCZTQSA-N 476.023 3.977 0 40 JHAB COC(=O)c1c(NS(C)(=O)=O)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2 20365208 NOBLAZWIYYSPIF-UHFFFAOYSA-N 469.894 3.536 0 40 JHAB O[C@H](COc1cccc2ccccc12)CN1CCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1 22289089 VPQSSVNMVITGTF-SXOMAYOGSA-N 486.612 3.790 0 40 JHAB CC(=O)c1cccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 22509501 JPGYVXNXOTUDGY-RUZDIDTESA-N 450.560 3.869 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(F)cc2)cc1C 22539716 HNWSYRPGIPBMRE-WZONZLPQSA-N 470.566 3.910 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O 22696895 JSFDBKQWARFDDV-VWLOTQADSA-N 451.542 3.942 0 40 JHAB COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c1 22766676 HGWKTLYPIACABP-JOCHJYFZSA-N 465.575 3.620 0 40 JHAB COc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)cc1Cl 22916238 AGIBLSXYXQNHBU-INIZCTEOSA-N 498.830 3.622 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1 23042013 KOAYSFRLOPKOIO-UHFFFAOYSA-N 494.613 3.800 0 40 JHAB O=c1nc(CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)[nH]c2ccsc12 23873221 LDCMRORFALMHQL-UHFFFAOYSA-N 472.636 3.539 0 40 JHAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 23873319 RPGUFVJBWBEQGU-UHFFFAOYSA-N 453.945 3.635 0 40 JHAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)CC1 24398091 ZWWNSVJBMLFUPK-MRXNPFEDSA-N 473.558 3.658 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1ncnc2c1cnn2-c1ccccc1 24975885 NUCQXNDZMRWKQM-SFHVURJKSA-N 461.547 3.596 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)c1C 26795991 GVSXASFETVIYRZ-MCADVSAISA-N 489.682 3.849 0 40 JHAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21)N1CCCc2ccccc21 32615326 NFBIBBFELFBWLR-UHFFFAOYSA-N 461.547 3.693 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 32721497 ZPDZNFWVOLKMRM-UHFFFAOYSA-N 450.926 3.700 0 40 JHAB CCN(C(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)c1ccccc1 32910743 ZPVHGBXWBYWREC-JXFKEZNVSA-N 466.987 3.628 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1 33326527 XETPZAHJLKFLFT-IBGZPJMESA-N 451.591 3.640 0 40 JHAB Cc1nc2c(C(=O)NCc3ccccc3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 35683006 AKKFWAQCPCXUSQ-FQEVSTJZSA-N 460.559 3.696 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCN(C)CC3)nn1-c1ccccc1Cl)C2 36354213 SQLBHYUFCXYXPB-UHFFFAOYSA-N 452.942 3.502 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 44872378 RVDDXCUOIPKKGI-UHFFFAOYSA-N 483.678 3.573 0 40 JHAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 44904022 HXIDMVPZKRHULY-UHFFFAOYSA-N 490.988 3.523 0 40 JHAB O=C(Nc1ccccc1OCCn1ccnc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 48355561 ANSSCELCPNZFCD-XDHOZWIPSA-N 480.590 3.613 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(SC)c3)c2=O)cc1 57426584 QQLGKBGRTNFEAS-UHFFFAOYSA-N 467.572 3.642 0 40 JHAB CN(CC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)sc21)S(=O)(=O)c1ccc(F)cc1 58147176 SCRSAMBLXOFHMN-GOSISDBHSA-N 459.568 3.764 0 40 JHAB CCOC(=O)[C@H](NC(=O)CS[C@@H](C)C(=O)Nc1cc(C)on1)c1cccc2ccccc12 58166603 LKAWDPIEFJHMAM-YCRPNKLZSA-N 455.536 3.617 0 40 JHAB NC(=O)[C@H]1CCCN1Cc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)c1 59935454 HIYMYTSQQHBOBD-HSZRJFAPSA-N 472.524 3.504 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67286980 XOWPOCFSWBYSJI-XMMPIXPASA-N 480.634 3.710 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)cc2C1=O 96585699 IOEZOBPDOFFZTO-XSFVSMFZSA-N 477.542 3.549 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]65)[C@H]4C3=O)cc2)c1 100664120 SAFRFCRTMLGLLB-FZRSBBGESA-N 455.510 3.901 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@@H](C)N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1 102915406 PNEXVGYTNPQBOK-HVETUWLQSA-N 464.518 3.554 0 40 JHAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC=O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OC=O 118912501 DAKGJCRYZHTYJF-HZAMXZRMSA-N 464.599 3.810 0 40 JHAB CSc1nnc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 222991661 UZQKYKGUTIJXNE-ZDUSSCGKSA-N 464.594 3.846 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223109506 OQKQEDMUCJXBLY-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1Cl 223680211 CBCYCBLJNLCPSD-UHFFFAOYSA-N 469.003 3.607 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3OC)S(=O)(=O)c3ccccc3)ccc21 225080143 PLUARTHGJVYPJG-UHFFFAOYSA-N 497.598 3.926 0 40 JHAB CC(C)Oc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225551268 SLZXBVSJWUOLCD-GOSISDBHSA-N 450.988 3.844 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)CC1 226043418 XDZRHKOPWUZYRH-UHFFFAOYSA-N 466.559 3.694 0 40 JHAB C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(Br)cc3Cl)C2=O)C[C@@H](C)O1 227003200 FAJVRIPDMYDFAA-RULNRJAQSA-N 477.833 3.862 0 40 JHAB CC(C)CN1C(=O)C2(CCN(C(=O)CCCc3cn[nH]c3)CC2)C[C@H]1Cc1cccc(F)c1 257255340 KHCGCIKUKGMGRK-HSZRJFAPSA-N 454.590 3.980 0 40 JHAB CN1C[C@@H](c2ccc(F)cc2)[C@@H]2CN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]21 257261281 LGOAWWAVYSIENN-HJOGWXRNSA-N 453.602 3.907 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)c1 257336939 YQRMZRPYJJTUNC-IBGZPJMESA-N 457.534 3.813 0 40 JHAB CCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C 260749173 TZQZWDPPFWISPP-XMMPIXPASA-N 466.559 3.666 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3=CCCCC3)Oc3ccc(C)cc32)cc1 260848733 PFNHQGUKEWTRBK-HSZRJFAPSA-N 456.564 3.577 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260920472 GQPUPYCASPHJNN-GGAORHGYSA-N 487.666 3.792 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260985039 OVTSVHDZXVTQAW-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1Cl 408589594 DYJJYCGWRHPUQB-LZYBPNLTSA-N 465.289 3.948 0 40 JHAB COc1ccccc1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408636925 WDYWSOKHBDWOGX-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)CC1=O 408658238 QIKFQLXGWFUWHP-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 408698267 OMUVZZYSYOSSOW-UHFFFAOYSA-N 456.608 3.965 0 40 JHAB CN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCCC(=O)O)sc3c2)CC1 408748372 CTMGWTQPUCVUAA-UHFFFAOYSA-N 484.603 3.503 0 40 JHAB O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(C/C=C/CN2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)C1 586832231 CZVFLCJIFXRJKI-HVMCHJIESA-N 498.578 3.613 0 40 JHAB O=C(Nc1ccc(-c2nn[nH]n2)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 591176258 MMAPVNKFUPZZSL-OAQYLSRUSA-N 458.909 3.726 0 40 JHAB Cc1ccc(F)cc1C(=O)N1CCC2(CC1)[C@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549168147 UCRLRXMXHFYZOQ-QHCPKHFHSA-N 465.569 3.845 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cc(Cl)ccc2OC)cc1OC 653978 MUHVVOKKQATMOM-UHFFFAOYSA-N 482.986 3.620 0 40 JHAB COc1ccc(NC(=O)c2sc(NC(=O)c3cc(OC)c(OC)c(OC)c3)nc2C)cc1 1376059 VTYFQQBJXDGROO-UHFFFAOYSA-N 457.508 3.991 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c1C 2662864 HEWQUGLQXGEUEE-UHFFFAOYSA-N 463.563 3.833 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C 3370292 GQTUDOXYQPTDAD-HNAYVOBHSA-N 460.983 3.713 0 40 JHAB COC(=O)c1sc(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c(C(=O)OC)c1C 3568517 JNKGZXIJUMFBEO-UHFFFAOYSA-N 489.575 3.651 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F 4400476 GQCCJCUZPUYCBX-JOCHJYFZSA-N 494.502 3.901 0 40 JHAB CN1O[C@](CS(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@@H]1c1ccccc1 5766453 CGKWLPJGXSSLEQ-PKTZIBPZSA-N 457.573 3.639 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3cc4c(cc3c2=O)OCO4)cc1 8603667 RVGORYNNGJRXFJ-UHFFFAOYSA-N 490.537 3.819 0 40 JHAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1 8606823 VCSNQZGUMMNBJW-GOSISDBHSA-N 461.515 3.991 0 40 JHAB CCn1c2ccccc2c2nnc(SCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)nc21 8718519 QRBSFCMIMZSHRM-UHFFFAOYSA-N 464.595 3.886 0 40 JHAB O=C(/C=C/c1ccc(Cl)cc1)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2 8771506 UUMXWHKNANKBLW-JCVNQNCUSA-N 479.023 3.849 0 40 JHAB COC(=O)C1=C(C)Nc2sc(C(=O)Nc3cc(C)on3)c(N)c2[C@@H]1c1ccc(OC)cc1 8783256 GMMJGKYFRCNFPU-MRXNPFEDSA-N 454.508 3.892 0 40 JHAB CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)c1 8898551 JKWVDCVRBODGGP-UHFFFAOYSA-N 455.580 3.916 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cccs4)cc3)CC2)c1 8903430 IOIIDOMXLPAVLG-UHFFFAOYSA-N 451.548 3.980 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2)cc1 9126659 UJQSITXPQJQAPV-UHFFFAOYSA-N 492.626 3.638 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1 9224166 ITIDMZAPDVGWEA-FQEVSTJZSA-N 463.559 3.783 0 40 JHAB CN(C)Cc1ccccc1CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9319844 VRFLKYLKUKQMET-UHFFFAOYSA-N 495.601 3.640 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)/C=C/c1ccccc1 9349335 YTCVGBVJFNHNQQ-BUHFOSPRSA-N 493.541 3.539 0 40 JHAB Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1cccc2ccccc12 9356814 KQNXWEFXYXRXJD-UHFFFAOYSA-N 468.557 3.873 0 40 JHAB Cc1cccc2sc(N(CCCN(C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc12 9505510 MAQBCHPLYWPAKU-QGZVFWFLSA-N 492.692 3.804 0 40 JHAB COc1ccc2oc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c(C)c2c1 9670211 WORIVUZKFJMQBC-NSHDSACASA-N 456.520 3.831 0 40 JHAB CCOc1ccc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2ccc(Br)cc2)cc1 9671133 WSCRYEZJGZIAFO-UHFFFAOYSA-N 499.398 3.737 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)c1C 9762351 GMHDJDUEPQVAIW-NSHDSACASA-N 469.445 3.656 0 40 JHAB Cc1cc(C)cc(-n2ncc3c(OCC(=O)N4c5ccccc5NC(=O)C[C@H]4C)ncnc32)c1 9779638 RZUHMXYNYYXRJS-QGZVFWFLSA-N 456.506 3.575 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCC2)cc1 9934303 VZRDZQDMGWEZSL-OAQYLSRUSA-N 465.506 3.590 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 10702607 WCQSGVNZMXPAPR-IBGZPJMESA-N 484.984 3.638 0 40 JHAB C[C@@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)N1CCOCC1 12402075 LYWLWWPRLMOEMM-CAVYSCNFSA-N 459.473 3.730 0 40 JHAB COc1cc(C(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)cc(OC)c1OC 12644495 WAYMGHTTWCCCNG-UHFFFAOYSA-N 477.561 3.699 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 12680431 CRYQQKCEHOBHQR-NRFANRHFSA-N 457.527 3.786 0 40 JHAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N 12702401 PLPKJMPVDVEFEC-FQEVSTJZSA-N 498.008 3.925 0 40 JHAB CC(C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12746300 DGZNRKMBRATILW-KRWDZBQOSA-N 494.455 3.906 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)c(Br)c1 12785276 GHVFHJAMGIHYNX-UHFFFAOYSA-N 468.421 3.572 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12819433 IBCOZSPCKGCUOH-UHFFFAOYSA-N 486.410 3.961 0 40 JHAB CCOc1ccc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC 12819475 BQMSNNAGZMOVIB-UHFFFAOYSA-N 463.372 3.725 0 40 JHAB CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 12887505 GZYVIUPNRWYDRW-SONWIMMPSA-N 472.589 3.695 0 40 JHAB biogenic Cc1nn(-c2ccccc2)c(C)c1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 12940199 IPVARPZLBAXSSX-FQEVSTJZSA-N 457.534 3.547 0 40 JHAB CC1=CC=CN2C1=NC(=O)C[C@]2(C)C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1 13086362 XDFSPIMCVBIXHC-RUZDIDTESA-N 468.985 3.591 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 13121496 JILZVLNHRZWVQT-UHFFFAOYSA-N 476.396 3.687 0 40 JHAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 13506718 UXUMAQVQWPZLOH-DEOSSOPVSA-N 477.517 3.638 0 40 JHAB CC1CCN(CCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 13670586 CFYGMEOBLHJWSM-UHFFFAOYSA-N 464.031 3.774 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13686410 ISDHSKCCIVLFKG-XMMPIXPASA-N 497.592 3.982 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3sc(NC(=O)c4ccco4)cc3C)CC2)cc1 14168101 IGZZMNSHOYKXEJ-UHFFFAOYSA-N 469.563 3.747 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)Cc2ccccc2)cc1 14301935 UQTRMAAHZIQMFA-LJQANCHMSA-N 468.575 3.772 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 19856789 BAXAMJBZNVHRNR-UHFFFAOYSA-N 491.919 3.903 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cccc(Br)c3)CC2)cc1 20017919 SGTLAUWEVRQVIG-HNNXBMFYSA-N 481.412 3.736 0 40 JHAB CCOC(=O)c1sc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1C 20168245 BOZAAKCMGNIAOS-UHFFFAOYSA-N 478.618 3.974 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)NCc1ccco1 20574080 LLTGASUODOGGMY-QHCPKHFHSA-N 467.934 3.529 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1 22626233 FTCQNNDKBBCKFZ-MRXNPFEDSA-N 479.400 3.932 0 40 JHAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 22832216 ICTIKCDPCRIKNU-UHFFFAOYSA-N 459.483 3.769 0 40 JHAB CCOc1ccc(-c2nc(COC(=O)CSCC(=O)Nc3cc(C)on3)cs2)cc1OC 23485951 ASJRHOQLPGAFOL-UHFFFAOYSA-N 477.564 3.929 0 40 JHAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 23908532 VTWFAZQJKCWYLA-UHFFFAOYSA-N 462.369 3.611 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 23909052 XPLYBBUFPKBWDS-UHFFFAOYSA-N 490.054 3.824 0 40 JHAB CCCCn1c(N)c(N(CC)C(=O)c2csc(-c3ccc(C(C)C)cc3)n2)c(=O)[nH]c1=O 24778182 FROZHXVPEAIYMS-UHFFFAOYSA-N 455.584 3.833 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 24836128 BKEUUCQPUHKTQV-BHDDXSALSA-N 476.017 3.575 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(=S)n(CN4C[C@H](C)O[C@@H](C)C4)c3c2)cc1 25462616 GFISAQAFJQPLBW-GJZGRUSLSA-N 463.581 3.840 0 40 JHAB COc1ccccc1-c1noc(CSc2nc3cc4c(cc3c(=O)n2C2CC2)OCO4)n1 33279779 MPTOPYUECZAZGQ-UHFFFAOYSA-N 450.476 3.811 0 40 JHAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C1(c2ccccc2)CCOCC1 38561893 BUJTTYTVCSBWTF-FQEVSTJZSA-N 462.637 3.546 0 40 JHAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)NC1=S 39556458 RCZLTIVLERSTMR-WQRHYEAKSA-N 489.439 3.884 0 40 JHAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3Cl)nc3[nH]ncc3c2=O)cc1Cl 51316638 MSIUUVPOOAXFQW-UHFFFAOYSA-N 490.372 3.833 0 40 JHAB COc1ccccc1N1CCN([C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccnc2)CC1 56896407 WULVEVKKERGQKU-RUZDIDTESA-N 494.661 3.857 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccccc1 59475249 HTQKCVJONPEDSU-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(F)cc1 59600086 YLCWJQPDMJEWIV-HVQRGMKJSA-N 474.513 3.668 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 67205229 JDUIDZDTRTVDFV-XMMPIXPASA-N 483.012 3.896 0 40 JHAB Cc1ccc(CNC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)cc1 67289054 DKNNDHZBGJUFLB-UHFFFAOYSA-N 479.334 3.953 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)nc(O)c2C1 67291434 OYTJTNFPVRZEHW-UHFFFAOYSA-N 476.602 3.969 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)cc1Cl 67673725 ZZUFTZQBIBQBQE-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB O=C(OC1CN(c2nc3ccccc3s2)C1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 77200630 SZAJFKSJKZXSAQ-UHFFFAOYSA-N 498.051 3.844 0 40 JHAB CC(C)N(C(=O)Cn1c(=O)/c(=C/c2ccc(C(F)(F)F)cc2)s/c1=C\C(=O)C(C)(C)C)C(C)C 95538942 XEPMLIHHGJFAGN-TYGDXWFBSA-N 496.595 3.799 0 40 JHAB O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3ccc(F)cc23)CC1)c1ccccc1 95948789 DUCVEIHMEIOGJM-UHFFFAOYSA-N 454.449 3.735 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)c3)CC2=O)cc1 100399184 BCXFVSZMSFHTDE-GLYQVZKVSA-N 488.540 3.890 0 40 JHAB Cc1ccc(C(=O)[C@@H](C)OC(=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 100664250 GTEXEEMYKBKWRB-IYZLGWNTSA-N 455.510 3.981 0 40 JHAB Cc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@H]43)n2)cc1C 101277502 XUFXXRQDOCVPDC-OALUTQOASA-N 450.886 3.809 0 40 JHAB COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccccc2OC)cc1Cl 102810867 NUADRWWXALYFGM-QGZVFWFLSA-N 454.870 3.789 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2Cl)C1 139075104 WQOOQOQKYUOCKK-IJLUTSLNSA-N 464.353 3.624 0 40 JHAB CCOC(=O)c1c(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)sc2c1CCCC2 222926634 URZYQWCSJUBFTR-UHFFFAOYSA-N 494.635 3.634 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1C 223099087 VQCMWVNHUQLRIA-UHFFFAOYSA-N 454.495 3.635 0 40 JHAB COc1cccc(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c1 223635121 KTIZOJXWDSYBRT-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223675790 KFIITCFOFQGJBM-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224698268 ANDOYWCCZMZQAR-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224698840 FRDIKWAQSALKSW-OAQYLSRUSA-N 495.645 3.712 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1CN(C)S(=O)(=O)c1ccccc1 224772840 DREGGDSTLJBXPZ-UHFFFAOYSA-N 497.592 3.617 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCOCC1 224879603 PEFMJUMYRAVTHT-UHFFFAOYSA-N 476.498 3.580 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224934170 SXHQNZCSJYYHIH-XMMPIXPASA-N 493.604 3.651 0 40 JHAB CCCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 224973830 WSBUTWACHYLLOD-ZDUSSCGKSA-N 479.049 3.886 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(F)cc1)S(C)(=O)=O 225158777 HXTLXAYGUKSEPI-QGZVFWFLSA-N 465.572 3.966 0 40 JHAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCOCC2)cc1 225870382 YVHGICHGXBGMMV-UQQQWYQISA-N 475.614 3.976 0 40 JHAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)cc1 225909881 NBNBORRXOCZTMB-QGZVFWFLSA-N 484.449 3.609 0 40 JHAB COC(=O)C1=C(C)N=c2sc(=Cc3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 254444116 MWNRFYZXNPBGIT-HXUWFJFHSA-N 471.003 3.784 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@@H]21 257281887 ORIZNRYUJPKNBC-DFTONYJCSA-N 461.562 3.611 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1[C@H]2CC[C@H]1CC(Cc1nccn3cccc13)C2 257336437 YOJZLRYFFLDJBP-ZEQRLZLVSA-N 474.605 3.671 0 40 JHAB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 260793463 JSSDELMNOKCKEY-GFCCVEGCSA-N 496.998 3.669 0 40 JHAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408555380 WXOPEYZMDOMXRS-UHFFFAOYSA-N 493.463 3.623 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408592890 KRRYRVVYVWYXEW-UHFFFAOYSA-N 483.556 3.674 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc2c(c1)OCO2 408705613 JYFFYQABGQHBGA-UHFFFAOYSA-N 475.748 3.626 0 40 JHAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3c(CC)cccc23)C1=O 409128324 SFZMOBBCSSPVID-HRVJUDJTSA-N 455.580 3.945 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 409195423 IRXFCOSGPODQOB-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O[C@@H](C)C(=O)O 409235766 BMTNAUTVKJNVIP-DZBQEORWSA-N 470.503 3.531 0 40 JHAB O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(OCC(F)(F)F)cc2)CC1 523205686 NVJKPSPPNOEHSJ-UHFFFAOYSA-N 460.449 3.806 0 40 JHAB O=C(NCc1cccnc1)[C@H]1OC2(CCN(C(=O)Cc3cccc(F)c3)CC2)c2ccccc21 585109639 HFLPJQVXEFDKHL-VWLOTQADSA-N 459.521 3.669 0 40 JHAB CC(=O)N1CCCCCCCN(C(=O)CS(=O)(=O)Cc2ccccc2)Cc2ccccc21 643553325 LRNJWYFCIIGHPM-UHFFFAOYSA-N 456.608 3.947 0 40 JHAB O=C(c1cnc(N2CCOCC2)nc1)N1CCCCCOc2ccccc2Oc2ncccc2C1 643589717 YHLXYRFATDBFID-UHFFFAOYSA-N 475.549 3.706 0 40 JHAB O=C(NC[C@@](O)(c1ccc(Cl)cc1)C(F)(F)F)c1cnc(OCc2ccccc2)cn1 1545272490 HKRHFOGVBWOFGF-HXUWFJFHSA-N 451.832 3.889 0 40 JHAB Cc1cnc(Nc2cccc([C@@H]3CN(C(=O)C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)CCO3)n2)s1 2037834760 KXRCWFAZBHXASX-QFWNCKJBSA-N 454.596 3.821 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C(=O)C(F)(F)F)c1ccc2c(c1)OCCO2 797045 VVTQYCXSYPWVMR-HXUWFJFHSA-N 463.456 3.938 0 40 JHAB O=c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2nc1Cc1ccccc1 1147737 BHJZSERIPIEJBC-JCMHNJIXSA-N 495.589 3.564 0 40 JHAB CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1 1804643 OJAYRIGZLIPQPC-UHFFFAOYSA-N 467.981 3.506 0 40 JHAB CCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 2100862 CBLHWPXNJORLJU-BKMJKUGQSA-N 491.588 3.687 0 40 JHAB biogenic Cc1cc(C)n2c(SCC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)nnc2n1 3347262 SZMWDVGJKCTJOH-QGZVFWFLSA-N 460.563 3.963 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1csc(-c2ccccc2)n1 3404480 PJENPFPNSAKJQT-NRFANRHFSA-N 488.587 3.628 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 8582537 CTNXYCIANBIMDK-HSZRJFAPSA-N 480.613 3.981 0 40 JHAB Cc1ccc2nc(NC(=O)[C@@H](NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1 8680548 YTSPKCREJNLTJS-INIZCTEOSA-N 461.594 3.551 0 40 JHAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)NC(=O)N[C@H]1c1ccccc1 8767638 MBKZVNCWZUYCOR-NRFANRHFSA-N 456.564 3.629 0 40 JHAB O=C(NCCOCCOCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1Cl 8809331 VXWFSPSWDDAPTC-UHFFFAOYSA-N 455.342 3.970 0 40 JHAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)NC1CCCC1 9130273 QIPWMXLXHNBDIG-CQSZACIVSA-N 495.395 3.854 0 40 JHAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)cc1 9152106 BKNVKFVBDCKZKN-UHFFFAOYSA-N 472.592 3.754 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc3c(c2)OCO3)c1 9223782 ANKJVQPTNHSGPS-UHFFFAOYSA-N 454.504 3.891 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1ccncc1)CC2 9340823 KCCDDAKCGRRKAO-SANMLTNESA-N 492.551 3.602 0 40 JHAB O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1)c1ccc(F)cc1 9376977 BZEXRHGAVQXIIF-UHFFFAOYSA-N 481.423 3.761 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccs3)C2)cc1 9380791 LKNXXDWPLADMSD-IBGZPJMESA-N 461.590 3.660 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)CC1=O 9449658 COYXWJLRCXEHTF-AEFFLSMTSA-N 450.564 3.681 0 40 JHAB Cc1ccc(NCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 9492742 KUBGXEJXTVHLDZ-UHFFFAOYSA-N 491.919 3.739 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc5c(c4)NC(=O)[C@H](C)O5)c(=O)c23)cc1 9641758 JRHDXYUGXJBXGF-AWEZNQCLSA-N 460.515 3.792 0 40 JHAB C[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9730512 LUXPCVMHALLNCP-CQSZACIVSA-N 499.062 3.736 0 40 JHAB Cc1ccccc1-n1c(SCc2nc(-c3ccc(F)cc3)no2)nnc1N1CCOCC1 9779981 OVVVIBJCLPZBOR-UHFFFAOYSA-N 452.515 3.894 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)nc4sc(C)c(C)c34)CC2)cc1 9788677 RLUDGPXGVATQLD-UHFFFAOYSA-N 490.676 3.550 0 40 JHAB Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Br)cc4C)cn(C)c3c2=O)cc1 9820949 DEHVJASWTJTBGW-UHFFFAOYSA-N 467.323 3.649 0 40 JHAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 9871747 ASARTHJWALUFEL-SANMLTNESA-N 463.509 3.803 0 40 JHAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C2CC2)cc1 9888716 ZTGQUDSEZFMGAE-UHFFFAOYSA-N 462.999 3.941 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2cccc(C)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974384 YXNVQRNEFGUGTI-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB CCCCCn1c(S[C@@H](C)C(=O)NC(=O)NC2CC2)nc2ccc(Br)cc2c1=O 10534446 FZXDSOXDYYADRD-LBPRGKRZSA-N 481.416 3.818 0 40 JHAB CC(C)[C@H](NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1 10854392 OAUWIOHANHLMTQ-KRWDZBQOSA-N 450.504 3.829 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 11065534 ALYVZHNLVHSTLV-MRXNPFEDSA-N 466.991 3.641 0 40 JHAB NC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCCC2 12354739 JTPACBWQQHXPJP-GFCCVEGCSA-N 488.056 3.623 0 40 JHAB CCN(CC)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(C)c1 12411676 MXHLMKZTPQILSS-UHFFFAOYSA-N 494.665 3.985 0 40 JHAB COc1cc(C)c(CN2CCN(C(=O)CSc3nc4ccc(C)cc4[nH]3)CC2)cc1OC 12627438 ZPHQBCRYNYKDOZ-UHFFFAOYSA-N 454.596 3.633 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12713522 LKONDELKKYEAPP-QHCPKHFHSA-N 451.546 3.998 0 40 JHAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 12743142 PJQOWNRZTQLERB-QGZVFWFLSA-N 496.961 3.962 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N(C)C)cc1 12761074 IIEYDYFSKQRVML-VGOFRKELSA-N 494.057 3.802 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(C)nn(-c4ccccc4)c3C)CC2)cc1C 12780750 ACKCKOSDKKYBQM-UHFFFAOYSA-N 480.634 3.823 0 40 JHAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)o2)cc1 12876351 AJVUNERWDJCLCI-HNNXBMFYSA-N 489.525 3.977 0 40 JHAB CCOC(=O)c1sc2nc([C@@H](C)Sc3nnc(NC[C@@H]4CCCO4)s3)[nH]c(=O)c2c1C 12919199 VOCIYNJWFAFLHD-MNOVXSKESA-N 481.625 3.765 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1cccnc1 13030919 XQSVBHQJRJRTDZ-AREMUKBSSA-N 486.576 3.772 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2F)c1 13503667 IKVIFGHQUNHFEU-UHFFFAOYSA-N 462.525 3.640 0 40 JHAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](C)N2C(=O)c1cc2nccc(-c3c(C)nn(C)c3C)n2n1 13644638 CXZGHYMSMJNJCL-YVEFUNNKSA-N 472.475 3.794 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 13670362 DLPPMXFYIPFIDI-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CC(C)[C@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1)c1ccc2c(c1)OCCCO2 14167777 JEAAEFAATNKKLQ-SANMLTNESA-N 481.593 3.718 0 40 JHAB O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)NCCCN1CCCC1=O 14357151 ZVAQUZISXYRGOI-UHFFFAOYSA-N 465.937 3.841 0 40 JHAB Nc1nccnc1C(=O)OCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 14640946 IKLZBPPHNOEOQU-UHFFFAOYSA-N 485.953 3.700 0 40 JHAB Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 15314952 QFHJSXUSQNOAHM-UHFFFAOYSA-N 466.987 3.810 0 40 JHAB Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(Cl)cc1 15705092 WKNYQSCAYBPFRA-UHFFFAOYSA-N 468.922 3.938 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 18244772 HPVLVWRGINXZCD-JRSMBCBASA-N 460.530 3.879 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 19930335 UGUKNMJSKTXQGR-UHFFFAOYSA-N 482.986 3.955 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3OC)cc2)c1 20021014 FSGSONMXWUJLRS-QGZVFWFLSA-N 470.547 3.761 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(C)cc2)cc1OC 20494556 BIHGNMYABPLEGK-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(OC)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786692 DICLJLKPQYPHNW-IBGZPJMESA-N 470.547 3.578 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1C 22268498 LDYYLAVPOGZEEJ-OAQYLSRUSA-N 482.558 3.651 0 40 JHAB NC(=O)C1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851950 PEBXWVSUJBGKML-INIZCTEOSA-N 457.943 3.697 0 40 JHAB O=C1C[C@H](c2nc3ccccc3n2CC(=O)N2CCCc3ccccc32)CN1C[C@@H]1CCCO1 27755968 BVHKBOZCAZICCR-SFTDATJTSA-N 458.562 3.511 0 40 JHAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nc2ccsc2c1=O 27828931 UKCLDSWOIPFRPS-UHFFFAOYSA-N 480.497 3.808 0 40 JHAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)ccc1Cl 30847723 HBCKRNSFUJSIKF-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB CC[C@@]1(C)Cc2nc3sc4c(=O)n(CC(=O)N[C@H](C)Cc5ccccc5)cnc4c3cc2CO1 32092792 GRXCBPJTYFKCNS-DXPJPUQTSA-N 476.602 3.995 0 40 JHAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 32748085 WICUOLAEPWJZRR-QZTJIDSGSA-N 452.580 3.816 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 32904556 BRVBATFQXICBFO-FQEVSTJZSA-N 456.612 3.854 0 40 JHAB CCc1cccc(NC(=O)CN2C(C(=O)OC)=C(c3ccccc3)c3ccccc3S2(=O)=O)c1 32984904 KPNIHZYDTDRWMJ-UHFFFAOYSA-N 476.554 3.824 0 40 JHAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCCOc2ccccc2OC)c2ccccc12 39556805 BLGAAMBGGSJANE-QNGOZBTKSA-N 493.585 3.692 0 40 JHAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57607705 DOUSXNXXLBMJFD-HSZRJFAPSA-N 488.592 3.521 0 40 JHAB O=C(OCc1cc(-c2ccccc2)on1)c1sccc1S(=O)(=O)N1CCCC[C@H]1CCO 62582131 NSBGEHCOMPAIEM-SFHVURJKSA-N 476.576 3.686 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)ccc3OC)c2=O)c1 67207173 PPZKGCPGWPGJSS-UHFFFAOYSA-N 479.558 3.627 0 40 JHAB COC(=O)[C@@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(F)ccc1F 69417374 CJXUSJYFPGCXIY-NWMLYGLHSA-N 492.544 3.573 0 40 JHAB CC(=O)N1c2ccc(S(=O)(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)cc2C[C@H]1C 84718080 BYGVSVASKWGEMI-MRXNPFEDSA-N 462.015 3.580 0 40 JHAB COc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3cc4cc5c(cc4nc3Cl)OCO5)C2)c1 95116793 HFKKPCHFZOONCG-SFHVURJKSA-N 459.911 3.736 0 40 JHAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)cc1 95947140 FEXCHKBHZTXYAA-QHCPKHFHSA-N 484.556 3.757 0 40 JHAB Cc1nc(-c2nc(C(=O)NCCN3CCCC3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155186 XIFHMEMPGBKFQD-UHFFFAOYSA-N 464.520 3.658 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(-n4ccnc4)cc3)C2=O)cc1OC 96993900 JUUSQVLFYRONSN-PXLXIMEGSA-N 492.557 3.746 0 40 JHAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)cc1 100833395 JPENLJDCZCIJEJ-BFYDXBDKSA-N 458.948 3.894 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 105884900 YDJIUFYSAABBEU-UHFFFAOYSA-N 466.987 3.722 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSC(C)(C)C)cc2)cc1OC 113936512 PKOXFTCNJWRUKP-UHFFFAOYSA-N 466.625 3.790 0 40 JHAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC(C)C)CC3=O)cc2)c(C)c1 198062442 LPCOLBUROLLOOD-FQEVSTJZSA-N 451.567 3.754 0 40 JHAB COc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 222418799 SJXAFAXJGJLGNL-SJNFZLGVSA-N 458.514 3.868 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCOc4ccccc43)C2)cc1Cl 222605010 OKSHOJSWFFYZMA-MRXNPFEDSA-N 464.971 3.565 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223064608 JPRNHLQQSKSGSN-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(OC)cc1)S(C)(=O)=O 223725323 HZNUMEMDSCWEIY-NRFANRHFSA-N 462.612 3.733 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)cc1 223846163 MGICHSGQNXPMLK-QGZVFWFLSA-N 472.588 3.690 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccc(C)c(C)c1)CN2S(=O)(=O)c1ccccc1 224497116 SRWAGVBEKANRIS-VWLOTQADSA-N 480.586 3.763 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224654682 GPUBPJLBAAGFDA-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224937871 VGKQJNFRNWOQTL-FQEVSTJZSA-N 460.596 3.968 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3cccc(OC)c3)S(=O)(=O)c3ccccc3)ccc21 225079079 BHOUOQGEZGDWMT-UHFFFAOYSA-N 497.598 3.926 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225407164 ZFPRNWUEYUNVQP-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)CC1 225847339 UIMNCQCANMTSSJ-UHFFFAOYSA-N 491.613 3.717 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226027225 LEEWLDHCHGJNSH-UHFFFAOYSA-N 470.566 3.992 0 40 JHAB CCOC(=O)[C@@]12C[C@@H]3[C@@H](O[C@@H]1CCN(C(=O)CCCc1cn[nH]c1)C2)c1ccccc1OC3(C)C 257221428 DOZCUNFYFBWCFI-JVCAZCOKSA-N 481.593 3.832 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cccc1OC 408526343 AXGKXLGPQBFESO-CNHKJKLMSA-N 491.905 3.866 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)c1 408555286 WIXPFAJNHNSOSQ-CQSZACIVSA-N 483.384 3.506 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCc1ccc(Cl)cc1 408582920 FYIHPPPWOQYUPK-UHFFFAOYSA-N 457.379 3.910 0 40 JHAB COC[C@H](C)NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 408617438 BBHXBQWNOVWTQM-HNNXBMFYSA-N 459.395 3.644 0 40 JHAB O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1nccs1 408652432 ICOFIJIKPZIBMJ-YUOVDFJASA-N 484.364 3.675 0 40 JHAB Cc1cccc(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 408674108 YJOAGDKTPFFEPH-VNRYTLISSA-N 472.541 3.964 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c1 409112858 DLNVYPMWEVXRJF-UHFFFAOYSA-N 472.348 3.621 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C 409328539 XFZYEXDUAQLUBM-NSHDSACASA-N 456.399 3.764 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 409411027 SNTOYSSMJBDIKW-OAHLLOKOSA-N 451.976 3.519 0 40 JHAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 588931281 TUADUQXCQABJHB-UHFFFAOYSA-N 468.561 3.928 0 40 JHAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4ccccc4n3)CCO2)C1=O 643555787 BYCBTLNSTBMGBB-NDEPHWFRSA-N 473.573 3.710 0 40 JHAB Cc1nn(C)cc1C(=O)N1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643565570 JKKBEIYTFXYMOP-UHFFFAOYSA-N 484.940 3.664 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n2[C@H]1c1cccs1 634511 RFZNMMMUIKIXPW-CBIIRDDDSA-N 489.622 3.942 0 40 JHAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1C 903718 KSEDLRWUDJHGSU-UHFFFAOYSA-N 464.545 3.578 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 914757 FCNVFFLKQAPURH-FQEVSTJZSA-N 456.564 3.523 0 40 JHAB CCOC(=O)[C@@](NC(=O)c1cccc(F)c1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 2050107 MMTCYLHPOYKDDL-HXUWFJFHSA-N 487.475 3.529 0 40 JHAB biogenic Cc1ccccc1Nc1nc(N)nc(CSCc2nc(N)nc(Nc3ccccc3C)n2)n1 2626375 QOMLXKJXDYAEMQ-UHFFFAOYSA-N 460.571 3.758 0 40 JHAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2CC(=O)Nc1ccccc1 2693206 MJBONQBBFCEFSI-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@H](C)C[C@H]5C(F)(F)F)nc3c2c1C 2803100 UHXGNGLUTWVOAN-XCBNKYQSSA-N 451.434 3.605 0 40 JHAB CCOc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 3321865 VXBXOWYYHGLOQE-UHFFFAOYSA-N 452.429 3.736 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nnc2-c2ccc(Cl)cc2)cc1 3400215 KBQVSYBQFYEBSD-LJQANCHMSA-N 458.971 3.984 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6245133 FOBSNRVVZVZBQO-RUZDIDTESA-N 499.575 3.778 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cccc(OC)c1 6821085 KYIMDASVQHDLSG-HSZRJFAPSA-N 476.581 3.528 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1 8685564 CZHHBZCZKSPWOI-OAQYLSRUSA-N 469.607 3.547 0 40 JHAB COc1ccc(NC(=O)CSc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCCC1 8692602 XZKZCTJBSMXBJI-UHFFFAOYSA-N 477.608 3.559 0 40 JHAB O=C(CSc1ccncc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 8744683 VOHKTPSAMWPLBR-UHFFFAOYSA-N 471.560 3.775 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc(F)cc2)s1 8912406 WFNIFQHSYOMRQH-UHFFFAOYSA-N 454.570 3.829 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(N2CCOCC2)cc1 8966113 QIJZTOQUUBUYBK-UHFFFAOYSA-N 471.623 3.659 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 8968177 REBBMVPKVBJTSU-GOSISDBHSA-N 457.545 3.828 0 40 JHAB CC(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 9126321 WGPLICKNAVUABA-CQSZACIVSA-N 470.620 3.898 0 40 JHAB COc1ccc(C(=O)COC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(OC)c1 9128034 SGTFIIZMUSDSFR-ZDUSSCGKSA-N 476.576 3.666 0 40 JHAB CN(C)S(=O)(=O)c1cccc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)c1 9180445 ICFUHTDGJVXOKY-KRWDZBQOSA-N 494.038 3.772 0 40 JHAB COc1cc2c(c3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c13)CCC(C)(C)O2 9305566 OBFHLLUSUZJKOY-UHFFFAOYSA-N 491.588 3.890 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]42)cc1C 9404778 KVPRHHKWUGQZGN-JWDUHDAQSA-N 454.526 3.647 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)cc1 9415042 OJUZGWRVFSHTQO-UHFFFAOYSA-N 451.483 3.838 0 40 JHAB O=C(O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)c1 9468048 BVIUTFYNKCUXGI-UHFFFAOYSA-N 468.487 3.599 0 40 JHAB O=C(N[C@]1(C(F)(F)F)NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)c1ccccc1 9488166 YVVMHRZHIILQMA-FQEVSTJZSA-N 464.831 3.604 0 40 JHAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NCCc1ccc(Cl)cc1 9508141 MMMVEFWTWPURIB-UHFFFAOYSA-N 451.983 3.840 0 40 JHAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9575935 MUMZNUWZXXMMHX-UHFFFAOYSA-N 486.619 3.956 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12 9584199 FRCIADAOFWCKGE-UHFFFAOYSA-N 491.525 3.634 0 40 JHAB COc1cccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)c1 9591001 QSSNDKKDWHODMJ-UHFFFAOYSA-N 475.574 3.766 0 40 JHAB O=C(COc1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9766378 DVRFUIHIASIPHZ-UHFFFAOYSA-N 466.943 3.651 0 40 JHAB O=C(NCCSCc1cccs1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9778507 RLKUOMKEBRVUIF-UHFFFAOYSA-N 475.455 3.615 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)CC1 9781077 AOXNCAHVYWQUTE-UHFFFAOYSA-N 480.615 3.934 0 40 JHAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 9846230 QKYQUJNMHLMAIR-UHFFFAOYSA-N 482.128 3.763 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)cc2C1=O 9960337 ABEYFYAFEIRXGD-UHFFFAOYSA-N 499.589 3.518 0 40 JHAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 10027392 ZTWVBZNBNHDOLW-QHCPKHFHSA-N 466.559 3.975 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)CC2)c1 10141390 TVELXNSEJKPZMW-UHFFFAOYSA-N 457.983 3.960 0 40 JHAB CCOc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)cc1 10273777 MHCOSTZQKNAFBR-MHZLTWQESA-N 490.581 3.863 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3cccs3)c12 11696126 PAQJHNTVIHHEJO-KRWDZBQOSA-N 466.588 3.758 0 40 JHAB Cc1ccc(NC(=O)c2c(F)c(F)c3c(c2F)N(Cc2cccnc2)CCS3(=O)=O)cc1 12324777 HIMBMIQNDJSSRZ-UHFFFAOYSA-N 461.465 3.854 0 40 JHAB COc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 12507855 OZVUNXKKQOZEME-UHFFFAOYSA-N 459.612 3.799 0 40 JHAB CCn1c(COC(=O)c2csc(-c3ccsc3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 12547974 WGEKSJLOKOEERP-UHFFFAOYSA-N 476.605 3.849 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)CC2)c1 12634726 PLBYPLPHHVLCMR-UHFFFAOYSA-N 468.406 3.705 0 40 JHAB CC(=O)N(c1nc(/C=C/C(=O)N2CCN(C(=O)c3ccccc3)CC2)cs1)c1ccccc1F 12753722 DIUJYPCUVVJCCR-VAWYXSNFSA-N 478.549 3.965 0 40 JHAB O=C(NCCN1CCN(C(=O)COc2ccc(-c3ccccc3)cc2Cl)CC1)c1ccco1 12787420 QVMPFFNZDMLMPE-UHFFFAOYSA-N 467.953 3.553 0 40 JHAB COCCN1CC(=O)N2C[C@@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874467 GGZPIALVGOOZNR-MMTVBGGISA-N 491.588 3.642 0 40 JHAB biogenic C[C@H](NCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 12987492 FOIOPALOOCWYCA-FQEVSTJZSA-N 479.602 3.664 0 40 JHAB CC(C)CN(C(=O)CCCOc1ccc(C(C)(C)C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13041365 GXPAMVQXAMCAJF-UHFFFAOYSA-N 472.630 3.921 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 13115778 VDOCCAOZIJCKKQ-UHFFFAOYSA-N 457.506 3.747 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1ccc(C)c(C)c1 13164944 BJLZWTYCMDZXBR-UHFFFAOYSA-N 469.596 3.922 0 40 JHAB Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501565 ZCSHFPSACWFRKO-UHFFFAOYSA-N 450.564 3.562 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1 13508168 IJCIXOKTKLBXFJ-DEOSSOPVSA-N 460.534 3.628 0 40 JHAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 13592360 YUCWLEYVHFLZSQ-VVZHRXSXSA-N 477.630 3.821 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 13669468 DKEIOMMMZQRCIT-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1 14141514 RKXZZUHIZAUFIA-NRFANRHFSA-N 497.661 3.591 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 14154985 HBOBOMIPRVGAJQ-UHFFFAOYSA-N 491.418 3.538 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(F)cc2)cc1 14155276 ONQQJSLNSXBYOQ-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 14242006 SBJQBSSIDKWIIK-XMMPIXPASA-N 471.479 3.695 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)cc(F)c1 15019616 HEQIKXZMRFIDDU-UHFFFAOYSA-N 495.577 3.582 0 40 JHAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@@H](C)C3)cc1 15946836 UWTVEPSUMQCTTN-MRXNPFEDSA-N 457.596 3.795 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16011454 MXKFEDHXEOFVAP-GSRZOBFVSA-N 472.372 3.878 0 40 JHAB COc1ccc(C(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2Cl)cc1S(=O)(=O)NC1CC1 16107467 PQIZLANFGBTENT-IBGZPJMESA-N 494.997 3.602 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 16471200 YGEGXNMLKVILCA-UHFFFAOYSA-N 484.530 3.518 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N(C)C[C@H]4COc5ccccc5O4)CC3)c2c1C 18005223 VDAYRIOWROKMED-SFHVURJKSA-N 452.580 3.823 0 40 JHAB COc1ccc([C@H]([C@@H](C(=O)c2ccc(C(C)C)cc2)N2CCOCC2)N2CCOCC2)cc1 19365964 ALRDOVIOJICJND-FTJBHMTQSA-N 452.595 3.776 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CCN(c2cccc(Cl)c2)CC1 19935420 IHLZVBACMSAHFF-UHFFFAOYSA-N 498.432 3.506 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19940625 AIZICULOQGNBHP-SANMLTNESA-N 499.619 3.546 0 40 JHAB CC(C)C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1 20035725 JQAKJKWUNKMNDP-OAQYLSRUSA-N 450.988 3.878 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(F)cc2)cc1 20111081 UAGCCCSBJCWUNM-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1OC 20308867 ZIKZBCAEEKEBQQ-QFIPXVFZSA-N 498.963 3.731 0 40 JHAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccccc2F)CC1 20412622 UBYHYNZHHOKOGQ-UHFFFAOYSA-N 462.978 3.911 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 20483093 OQLLXRGTDDFPFN-UHFFFAOYSA-N 460.559 3.936 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)cc2OC)n2c1nc1ccccc12 20675368 SLRYLPMXZDQNNI-FCHUYYIVSA-N 451.523 3.969 0 40 JHAB COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)NC(=O)c3ccccc3OC)sc1-2 21281395 KROLKFDNCLTUDY-UHFFFAOYSA-N 451.500 3.644 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1Cl 22044901 DKODCKNPMGCORK-LBPRGKRZSA-N 459.351 3.736 0 40 JHAB Cc1ccc([C@@H](NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c2ccccc2)cc1 22509432 JGJPSUQBYLLMCQ-DEOSSOPVSA-N 455.555 3.653 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1 22917695 BHZZWNGDQDEXTD-UHFFFAOYSA-N 465.940 3.695 0 40 JHAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23983578 GAZNHKWPFUVSNO-UHFFFAOYSA-N 472.496 3.922 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)sc2c1CCCC2 24609134 NHRQHWIBMAXWBS-UHFFFAOYSA-N 490.647 3.902 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1OC 26115833 ZGLNJGHENSBNOP-UHFFFAOYSA-N 450.582 3.853 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)NC1c2ccccc2-c2ccccc21 29265907 MYRDXWLAPOHOSP-UHFFFAOYSA-N 457.555 3.757 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCc4sccc4[C@@H]3C)ccc2Cl)C[C@@H](C)O1 30548789 MRKYHZQVEWQKGE-ZNMIVQPWSA-N 469.028 3.959 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640156 KOESPQQLOABYDT-MJGOQNOKSA-N 464.012 3.670 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nnc4ccccn34)c2)cc1 32809034 WCGXQFTZQAJWRT-JOCHJYFZSA-N 491.573 3.540 0 40 JHAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 32972062 YIBJHOUMYVRERM-JTQLQIEISA-N 457.312 3.502 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3C4c5ccccc5C([C@@H](C)O)(c5ccccc54)[C@H]3C2=O)c1 33928056 FOQLRPRGMFJKOB-IKWODPBWSA-N 455.510 3.635 0 40 JHAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 35955659 TXDYHFFJJCATGB-UHFFFAOYSA-N 484.025 3.709 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(C)n(-c4nccs4)c3C)CC2)c1C 36762675 IYJFSCLRWDSYLV-UHFFFAOYSA-N 486.663 3.931 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)c1 38536851 KWPGHDBPINBKDN-UHFFFAOYSA-N 454.552 3.918 0 40 JHAB CSc1nn(CN2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c(=S)s1 40149232 WYVNVMICZKZOCN-GJZGRUSLSA-N 487.717 3.581 0 40 JHAB C=C(OCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1 40372786 SUMUDWSZKDSMFN-KHYOSLBOSA-N 465.554 3.609 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)c1 41158002 MMJIGIBUILVFCL-SFHVURJKSA-N 452.532 3.989 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 44847577 XJQZGDSGKURIKH-UHFFFAOYSA-N 458.971 3.549 0 40 JHAB CCN(CC)CCn1c(NC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc21 45285343 GDRSPEDAPNAROY-JTAQYXEDSA-N 479.625 3.683 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1 57316696 GNICSIIAZHICPH-UHFFFAOYSA-N 491.894 3.751 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccsc3c(=O)n1CC(C)C)OCO2 57426305 WPOPRTIBUXJXSM-UHFFFAOYSA-N 459.549 3.776 0 40 JHAB COc1ccc([C@H]2CCCCCN2CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 58160785 YSMBZHCRNYPMHX-NLFFAJNJSA-N 451.523 3.766 0 40 JHAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Nc2ccc(N3CCOCC3)cc2C)CC1 58327061 BLYKAVRNVIAMBQ-HXUWFJFHSA-N 469.605 3.995 0 40 JHAB CCOc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 67218942 SUXPTMFAVNHXNB-UHFFFAOYSA-N 490.907 3.904 0 40 JHAB COc1ccc(-c2cc3nn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)n3c(C)n2)cc1 67226524 QUPRMFFYBDJUGR-UHFFFAOYSA-N 457.412 3.533 0 40 JHAB CC[C@H](C)n1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nc2cc(C)[nH]c2c1=O 67239137 ISCIAEYLXYWQJG-ZDUSSCGKSA-N 460.556 3.761 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)CNC(=O)OCc4ccccc4)C3)cc2n1 72341300 KGHFWEAUNKAIOF-INIZCTEOSA-N 475.471 3.553 0 40 JHAB CCCC[C@H](C(=O)OCC(=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 100615157 LUVMLAFXFMGZBS-QONZTIIKSA-N 455.938 3.678 0 40 JHAB CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2c2ccccc2)C1(C)C 100687775 PFLZKMORWYXNMB-WKRCXCSHSA-N 453.589 3.601 0 40 JHAB O=C(O)Cc1ccc(Nc2cnn(C34C[C@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc1 101091414 PVLLIAHTTYWYAE-DMVBSRAKSA-N 457.914 3.503 0 40 JHAB Cc1c(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc(Br)c1Cl 102088145 WAPIPHODRJVCDQ-JLDGMNQJSA-N 463.759 3.791 0 40 JHAB COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 113936279 WJWBBHYIZAUTLR-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223826492 BJDXRAKVFXTCLG-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CC[C@H](Oc1ccccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399286 LMDMPZNLAUUNSV-QFIPXVFZSA-N 460.596 3.522 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 225089821 NFCSFDJDEJRQBT-GFCCVEGCSA-N 453.973 3.530 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 225647627 MGVSVROQRWSDDY-UHFFFAOYSA-N 454.392 3.807 0 40 JHAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992008 MEDMDCNBFMFCHH-GOSISDBHSA-N 455.628 3.756 0 40 JHAB COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccc(-n3cccn3)nc2)C1 257245195 IOMCPNMCJNAIAH-LJQANCHMSA-N 456.506 3.878 0 40 JHAB O=C(C[C@H]1CN(C(=O)c2ccccc2Cl)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257249497 JIQUGZVEJWTMON-JTSKRJEESA-N 460.933 3.638 0 40 JHAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCCC3=O)CCOCC2)c1 257257065 KNYGBWXGWIMCDO-UHFFFAOYSA-N 454.542 3.579 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H]1c1ccnc(-c2ccccc2)n1 257271474 MYMAEHMTWRIHCF-VWLOTQADSA-N 458.562 3.832 0 40 JHAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)C4(C)CCN(S(C)(=O)=O)CC4)C3)n2)c1 257339654 ZCQNIWDHFBOHDL-OAQYLSRUSA-N 455.624 3.825 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260747560 OMBOOUVWLCQFTA-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 408546430 SNHDXQJQFRNGJY-CQSZACIVSA-N 450.582 3.515 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1 408561879 WMCSZXUYHBJYGT-JOCHJYFZSA-N 486.634 3.586 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccc(C)cc2)cc1 408617897 HPGNMZHWBQKMAQ-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408667170 QKEIZIHCRXQJSY-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408667267 SGTMNHBRIMFZRO-UHFFFAOYSA-N 468.506 3.603 0 40 JHAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409061868 JKUHZOGNUZGKOH-UHFFFAOYSA-N 473.986 3.929 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409144150 DQJMJBZPOXKHJX-MRXNPFEDSA-N 481.578 3.615 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 409162922 JOHXISBXIBGVTO-OAQYLSRUSA-N 495.605 3.850 0 40 JHAB COCCN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2OC)C1=O 409208713 CLJRYIIITJSBIE-IZZDOVSWSA-N 451.136 3.903 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1I 409382156 PKBAGTSINSOZLR-UHFFFAOYSA-N 468.110 3.863 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccc(Cl)cc1Cl 409392639 SKUYPTACYMOGQP-UHFFFAOYSA-N 457.379 3.782 0 40 JHAB CCc1nnc(Nc2cc(C)nc([C@@H]3CCCCN3C(=O)/C=C/c3csc(C)n3)n2)s1 585291921 VTZONHPPEGDSMA-FDMDGMSGSA-N 455.613 4.474 0 40 JHAB O=C(O)CCCC(=O)N1CCC2(CCCCc3ccccc3OC[C@H]3CCCN3C2=O)CC1 643579329 YUMFBNWNCFPMMM-OAQYLSRUSA-N 456.583 3.647 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cscn2)CN(C)C(=O)c2cccc(c2)OCC1 2037988978 PUYHBIGKVPAZBP-RUZDIDTESA-N 470.639 3.661 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCCC4)cc1 2092017 GVBGKZMFTWAQOQ-INIZCTEOSA-N 455.532 3.561 0 40 JHAB biogenic Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(C)c1 2381475 DRANEJGXPMRCDX-UHFFFAOYSA-N 462.575 3.986 0 40 JHAB Cc1nn(CCCNC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)c(C)c1Br 2809331 AWNORQMPFGGNQN-UHFFFAOYSA-N 478.412 3.786 0 40 JHAB Cc1ccc(-n2nc3c(c2NC(=O)c2cccc(Br)c2)CS(=O)(=O)C3)c(C)c1 3009643 XAGKSSQEQKLVMK-UHFFFAOYSA-N 460.353 3.932 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)N1CCN(c2ccc(F)cc2)CC1 3334669 DVGQIAHVCSNMBV-UHFFFAOYSA-N 477.945 3.513 0 40 JHAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)NC[C@@H]3CCCO3)c12 3490013 KZRUNLJWGPYNOP-SFHVURJKSA-N 476.558 3.909 0 40 JHAB CCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC)c5ccccc54)c(=O)n3n2)cc1 3649517 DGJYGGHXKIXYDA-MRCUWXFGSA-N 460.559 3.671 0 40 JHAB CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 8735862 IEAWARSEXOLBFD-UHFFFAOYSA-N 461.392 3.989 0 40 JHAB Cc1ccc(OCCNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 8849361 HVZBPHMKAYCPFU-UHFFFAOYSA-N 479.558 3.967 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 8861145 WEWSIVUBSPCYBH-UHFFFAOYSA-N 459.531 3.890 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 9056382 XZKJFAXHCWFHLP-UHFFFAOYSA-N 473.986 3.615 0 40 JHAB CCSc1nnc(NC(=O)CSc2nnc(NC(=O)c3c(OC)cccc3OC)s2)s1 9368227 KAZONVZVCQLZMU-UHFFFAOYSA-N 498.637 3.502 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9390343 GMVWGHGSXGYVHP-LJQANCHMSA-N 476.982 3.919 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1S(=O)(=O)N1CCOCC1 9394626 RTQGGNANDFONQJ-UHFFFAOYSA-N 473.776 3.684 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)Nc1ccc(OC(F)(F)F)cc1 9416422 OZRIGXIIXQGTIK-UHFFFAOYSA-N 463.803 3.773 0 40 JHAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3ccc(Cl)cc3Cl)C2=O)cc1 9420233 TVCMICISTQIDIK-SFHVURJKSA-N 450.322 3.519 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C(=O)OC)cc3)o2)c1 9440479 RZPVZNROTSTVKC-UHFFFAOYSA-N 461.565 3.846 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)Cc2cccs2)cc1 9585975 AILUBWFGSNROLP-KRWDZBQOSA-N 484.599 3.561 0 40 JHAB CC(C)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 9704099 KDDZUYKDLCSAKH-UHFFFAOYSA-N 456.520 3.677 0 40 JHAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 10037241 SRFJUNBQIWUVBL-UHFFFAOYSA-N 489.597 3.646 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 10060038 NESMMUMDKWHFKI-LLVKDONJSA-N 450.866 3.981 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4Cl)c(=S)[nH]c3c2)CC1 10274395 LKISTNZRBOMCLH-UHFFFAOYSA-N 486.981 3.675 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)cc1 10358076 WAAKHCWEVGGEGA-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB O=C(NC1CCN(C(=O)c2cccc(OCc3cn4ccccc4n3)c2)CC1)c1ccccc1 10556491 UTLFMXNVIMKMKI-UHFFFAOYSA-N 454.530 3.948 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2c1 11178498 MMAGKJFZMGXUAL-UHFFFAOYSA-N 488.422 3.797 0 40 JHAB O=C(Cn1cnc2sccc2c1=O)Nc1nc(-c2ccc(I)cc2)cs1 12001958 KDWSWQZDBWGHPX-UHFFFAOYSA-N 494.339 3.825 0 40 JHAB O=C(NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21)C1c2ccccc2Oc2ccccc21 12071628 FMABQGKNOSJEAM-UHFFFAOYSA-N 495.514 3.834 0 40 JHAB C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)c1ccccc1 12578121 YBWYWYSILCOOCW-GOSISDBHSA-N 454.596 3.558 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(Cc2ccncc2)CC1 12637246 ORUPLZJPDOCHGQ-UHFFFAOYSA-N 470.602 3.766 0 40 JHAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)C(=O)NC2CCCCC2)o1 12641403 ATLVYWYUSGVJQN-JOCHJYFZSA-N 467.522 3.609 0 40 JHAB COC(=O)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1 12770732 DLLZPBGLMZELMH-UHFFFAOYSA-N 456.545 3.534 0 40 JHAB Cc1nc(-c2ccc(CCNC(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)cc2)cs1 12932945 OAINESYATWICHV-SANMLTNESA-N 476.602 3.721 0 40 JHAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13056210 BAQSMVUZBKANMS-UHFFFAOYSA-N 497.448 3.539 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(C(C)=O)cc2)ccc1Cl 13121416 MPUHFLAXZXCGQV-HNNXBMFYSA-N 452.960 3.979 0 40 JHAB CCCSc1nc(O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1 13136783 GIJRQAQSWSUCFE-GOSISDBHSA-N 454.504 3.717 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1 13151110 ZADBASSHWGZLEV-QHCPKHFHSA-N 498.580 3.846 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498770 COHRGPNKXVYXHP-XMMPIXPASA-N 476.581 3.569 0 40 JHAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13506250 DWRCJRGBFNJYQH-QHCPKHFHSA-N 471.623 3.915 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508331 AEANZJAWTGPEPG-VWLOTQADSA-N 493.514 3.555 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2ccccc2)cc1 13508688 YBQOSKGPHBIWPQ-SANMLTNESA-N 471.561 3.531 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13680298 KYDBHCWOECXAMY-OAHLLOKOSA-N 485.389 3.961 0 40 JHAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CC(=O)c5ccccc5)nnc4c23)CO1 13731442 DBTMBHNUMQITKN-UHFFFAOYSA-N 475.574 3.736 0 40 JHAB CCC[C@H]1NC(=O)N(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1=O 14242939 SFSRQFXDPQFKHX-QGZVFWFLSA-N 462.428 3.617 0 40 JHAB Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1 15544928 PDXDLEMTPJLNGL-UHFFFAOYSA-N 456.589 3.831 0 40 JHAB COc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)c1 15771860 SCVHDNPBZUNTIB-UHFFFAOYSA-N 492.557 3.967 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@@H](C)C(=O)NC1CCCCCC1 16826160 SFYJCQPRJMPZBD-KRWDZBQOSA-N 478.545 3.876 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 19221925 MMGHFCNQTWSCEP-VWLOTQADSA-N 487.583 3.989 0 40 JHAB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc(NC(=O)C(C)C)c1 19881409 DEFDVMDZAISNMK-QFIPXVFZSA-N 458.555 3.657 0 40 JHAB COc1ccc(CN(C)C(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 20108151 JGTSMOCSBCBLKK-ZDUSSCGKSA-N 475.394 3.824 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150791 PJMDWFBVLPZOAQ-FAWUNYRSSA-N 462.546 3.750 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20193865 AUFQMJIYDLEMPP-UHFFFAOYSA-N 498.005 3.613 0 40 JHAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCCC4)[C@H](O)[C@H]3[C@@H]2C)cc1 20466248 TZPRMBGGBCZTJB-XPLLTLKCSA-N 456.627 3.875 0 40 JHAB biogenic,in-vitro C[C@H]1CN(C(=O)c2ccc(Br)o2)[C@H](C)CN1C(=O)c1ccc(Br)o1 20572315 ZDQKEURVWLLYRX-AOOOYVTPSA-N 460.122 3.773 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 20574051 LWOBRJFZSPEVPW-RUZDIDTESA-N 477.517 3.752 0 40 JHAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 22792263 HAQUYVBXMUPLIB-NRFANRHFSA-N 474.580 3.676 0 40 JHAB O=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Oc2ccccc2)cc1 23559701 BNGLGSIFAGDRIB-UHFFFAOYSA-N 484.478 3.971 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN(Cc1nnc(-c3ccccc3Br)o1)C1CC1)C2=O 23866597 CCQYXRBGMVUTKH-JLCFBVMHSA-N 488.386 3.922 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccccc2-n2ccnc2)cc1 30756627 SGAFNZHFSUMPBU-UHFFFAOYSA-N 460.559 3.936 0 40 JHAB Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 30851680 RJODRMGPAZJUOO-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C 32672034 MIFKOPVIMPQNSB-HNNXBMFYSA-N 450.973 3.793 0 40 JHAB CCN(CC)CCCn1c(SCC(=O)NCCc2cccs2)nc2ccccc2c1=O 32739591 ACLINPWPIJQNTQ-UHFFFAOYSA-N 458.653 3.641 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 32945207 DAMSQWYANKFMHK-GOSISDBHSA-N 484.549 3.921 0 40 JHAB CCN(CC(=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1 40012075 RFHGPVXECGDQGR-ZFDSFTMVSA-N 462.631 3.632 0 40 JHAB CC(C)CCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 57111077 CNIAECVLCLGMAB-UHFFFAOYSA-N 459.594 3.682 0 40 JHAB CCCCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nc2ccsc2c1=O 57426444 LQCJZGIWSHKEFP-UHFFFAOYSA-N 459.549 3.920 0 40 JHAB CCOc1cc(/C=C/C(=O)Nc2nc(CC(=O)O)cs2)cc(Br)c1OCC 62715262 MVMTVUJJZGCGBW-AATRIKPKSA-N 455.330 3.982 0 40 JHAB COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 71328651 HXJUZMXDOPPKOH-FQEVSTJZSA-N 465.483 3.725 0 40 JHAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1ccc(OC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)cc1)OC2=O 100277740 BVAAWLQMZIAJPK-VEYUFSJPSA-N 469.534 3.774 0 40 JHAB O=C(C1=NN[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12)C(c1ccccc1)c1ccccc1 101363188 OWSVNHUGABXGTR-RBBKRZOGSA-N 477.442 3.924 0 40 JHAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 102911131 LWFTUBZRLAGGEQ-DQEYMECFSA-N 457.574 3.517 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1 108055344 PKOUMAUGZBQILQ-PCCBWWKXSA-N 476.687 3.624 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O)N1CCOCC1 214274191 DORGNWIBZIOXKT-DEDYPNTBSA-N 472.950 3.814 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222481765 YFDDSUUHGMEPEK-CYFREDJKSA-N 493.604 3.794 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)c3ccc(OC)cc3)C2)cc1Cl 222606089 NXAFRVLUCYWUIX-MRXNPFEDSA-N 466.987 3.811 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 222667880 BPUYPTYENQFPJS-UHFFFAOYSA-N 491.013 3.574 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)Cc1ccccc1F 223490054 NAJVJFRZKUTTMP-UHFFFAOYSA-N 474.529 3.622 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223633346 NIHFOPKMJKGHTK-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)Nc2nnc(SC)s2)cc1)S(C)(=O)=O 223641842 HECJEZAJZHVTLR-UHFFFAOYSA-N 478.621 3.877 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1cccc(Cl)c1Cl 223711943 QFYAMBMQQKFIQZ-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1C(=O)N1CCC(C)CC1 224012062 KLNZESFBYPXVBN-UHFFFAOYSA-N 460.596 3.541 0 40 JHAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399554 ZXQUENJTYPZGSY-JOCHJYFZSA-N 481.014 3.867 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224536490 JPIKXNVLIFCUIU-QFIPXVFZSA-N 459.546 3.752 0 40 JHAB COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(S(N)(=O)=O)cc3)o2)c(OC)c1 224934984 CNAJHFNCHUNWIU-UHFFFAOYSA-N 479.514 3.926 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1C 225391797 OKZBMFVOIVFWTQ-SFTDATJTSA-N 455.609 3.586 0 40 JHAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)ccc1NS(C)(=O)=O 225415092 QJXAEIBXDKFACN-OALUTQOASA-N 460.606 3.700 0 40 JHAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC(C)C)c1 225658040 XCRQXWCHLUFXSY-GOSISDBHSA-N 459.546 3.751 0 40 JHAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1Cl 225847349 ZEEQXMOJJOOWLK-UHFFFAOYSA-N 459.336 3.907 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)cc2)CC1 226077101 RETYRWISNLQKHY-LJQANCHMSA-N 470.591 3.629 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[C@](C)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)C(C)C 253388034 AQOHICYLWWFGDN-YBNOXGBJSA-N 468.660 3.510 0 40 JHAB biogenic CN(Cc1ccc(OCc2nccn2C)cc1)C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257312442 UNYQMKYFSFBYRT-SFHVURJKSA-N 473.499 3.861 0 40 JHAB Cc1cc(C(=O)N2CCCC[C@@H]2CCNC(=O)c2ccccc2)nc(C2(C)CCN(C)CC2)n1 257338900 YZJHXFTVDOPYHX-JOCHJYFZSA-N 463.626 3.583 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O 260764676 LHLSMYSDBMGZMF-CYBMUJFWSA-N 450.973 3.960 0 40 JHAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1 260888525 BCGIXUCHYSZUIQ-KRWDZBQOSA-N 490.940 3.631 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1 260892946 FNCBPPUORSEPQX-QFIPXVFZSA-N 496.585 3.545 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260978413 NSLXBWVPDRGJCQ-RTWAWAEBSA-N 487.666 3.655 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1 408615305 OOXOIYIGJWJDCA-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3CC)C2)cc1 408647464 TUZSHUXIRSLACU-FQEVSTJZSA-N 466.534 3.741 0 40 JHAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1cc(C)c(Br)c(C)c1 408660638 BMRULEBFIMINIH-UHFFFAOYSA-N 463.328 3.975 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 408661209 OKRJPOSMWNQTIY-AWEZNQCLSA-N 450.413 3.639 0 40 JHAB Cc1cccc(C)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408671916 YJXANUOJHHYUGF-FQEVSTJZSA-N 466.534 3.651 0 40 JHAB C[C@H](C(=O)NCc1ccco1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408672128 ZOJTZPHAYWUJBT-WWQAPUJRSA-N 495.362 3.878 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 409027167 BDLAUZFACQQXMT-UHFFFAOYSA-N 459.008 3.912 0 40 JHAB O=C1NCCCCC2(CCN(Cc3ccccc3F)CC2)C(=O)NCCOc2ccccc21 643566506 FPYZFKMUQKURHY-UHFFFAOYSA-N 453.558 3.517 0 40 JHAB O=C(c1ccc(Cl)cn1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575310 OTFVWXFANNSJEV-UHFFFAOYSA-N 471.985 3.655 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc1 627609 SQRFQMWVLNNMGU-CYBMUJFWSA-N 461.923 3.516 0 40 JHAB CC1=NN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)[C@@](O)(C(F)(F)F)C1 648804 IXBONFUZSBFCIX-KRWDZBQOSA-N 457.334 3.888 0 40 JHAB in-vitro COc1c(S(C)(=O)=O)ccc(C(=O)Oc2cc(=O)n(-c3ccccc3)c(-c3ccccc3)n2)c1C 704372 BVPFHNXNSPGKLR-UHFFFAOYSA-N 490.537 3.839 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)cc1 755470 KBRMIAHNRLEVPI-UHFFFAOYSA-N 465.600 3.961 0 40 JHAB CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)N(C)C1=S 1111872 ZQQWFQPQVVTTBM-MHWRWJLKSA-N 462.325 3.966 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 1822656 APCVOPRHICHWHG-FBHQFGEZSA-N 480.611 3.529 0 40 JHAB CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 2099018 LWQSBNAXPHFNGO-PCKXHRCSSA-N 477.561 3.677 0 40 JHAB biogenic CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1 2229890 AICSNHMTSPBRGK-UHFFFAOYSA-N 477.502 3.831 0 40 JHAB COc1ccc(CNC(=O)CCn2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)cc1 2687544 HWTGSYGWEOJAET-UHFFFAOYSA-N 477.586 3.605 0 40 JHAB COc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1 2974399 UBOSVDMVCAAOSE-UHFFFAOYSA-N 455.536 3.673 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCSc4ccc(F)cc43)C2=O)c(C)n1C[C@@H]1CCCO1 3491533 KKLUPQQDUANVJJ-XDHUDOTRSA-N 471.554 3.549 0 40 JHAB CC(C)(C)CC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CC1 3841083 CJQWKSZCVDORGU-RVRKADHMSA-N 477.671 3.602 0 40 JHAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 8400353 KCKJYEMYISIBIH-JDCXBEBJSA-N 492.597 3.514 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c(C(=O)OCC)c1C 8431731 IULJYZDMVDJLSF-UHFFFAOYSA-N 496.607 3.693 0 40 JHAB CC[C@H](C(=O)Nc1ccc(OC)cc1)N(Cc1ccccc1C)C(=O)CN1C(=O)C(=O)c2ccccc21 8713340 MGEDUDRMQPOIGU-XMMPIXPASA-N 499.567 3.979 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCC(C)C 8791735 IHPQBGLGZYQLPV-PCWBSFAKSA-N 486.616 3.941 0 40 JHAB biogenic Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2Cc2cccc(Cl)c2)n(C)c1=O 8926320 JPXJPHODNGWXDU-UHFFFAOYSA-N 475.730 3.690 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 8968176 REBBMVPKVBJTSU-SFHVURJKSA-N 457.545 3.828 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N[C@H](C)c3ccccc3)c2)cc1 9124835 ZDMGHDAWNFPVSV-QGZVFWFLSA-N 468.531 3.530 0 40 JHAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(OC)c3)c2=O)OCO4)cc1 9225546 VCHHLZVPEKRVDS-UHFFFAOYSA-N 487.512 3.998 0 40 JHAB COc1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(OC)cc1NC(=O)c1ccccc1 9245799 PBJLBXONXCOTFF-FQEVSTJZSA-N 473.529 3.943 0 40 JHAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 9257441 AAFVOPAMSRORSD-HHHXNRCGSA-N 456.498 3.721 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9283445 ORBAPLOHRGYSNQ-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 9340865 XMVXLSFYUMFIBS-JPYJTQIMSA-N 487.961 3.956 0 40 JHAB CCc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)n1 9353483 OVEFMPALIBCQEH-AREMUKBSSA-N 467.533 3.880 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)N1CCOCC1 9356466 YJFPPUQUEAGJLD-UHFFFAOYSA-N 482.558 3.547 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC[C@@H]1c1nc2ccccc2s1 9449768 OHUYFSRLVGFEQA-FXAWDEMLSA-N 471.604 3.731 0 40 JHAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(CN2CCCC2=O)cc1 9463537 LZWQZIGRCHMORI-UHFFFAOYSA-N 461.518 3.692 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 9580420 BSUIRUZQUIHZQU-SDNWHVSQSA-N 484.574 3.649 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 9637577 CRIDMMGUPLZBEX-FPOVZHCZSA-N 499.633 3.808 0 40 JHAB O=C(NCCn1nc(-c2ccc(Cl)cc2)ccc1=O)c1ccccc1I 9660968 XKOCVROYZUQMFN-UHFFFAOYSA-N 479.705 3.598 0 40 JHAB COc1cc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)ccc1OC(F)F 9891683 BXDQZAYQKYQDAK-UHFFFAOYSA-N 479.505 3.708 0 40 JHAB CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)[C@@]1(c2ccccc2Cl)CCCCC1=O 9949677 JOASMMZBNMDFRQ-JOCHJYFZSA-N 471.970 3.610 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccc(C)cc2)cc1 10110246 XOVYVAGFPJRQQO-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1 10273696 UGOBWPYURNHDHP-DEOSSOPVSA-N 466.946 3.810 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1 10276330 XBOPFISZGWQYEN-UHFFFAOYSA-N 483.615 3.718 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2c1CCCC2 10753567 VVCAPVQLIBKCTC-AWEZNQCLSA-N 482.649 3.905 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)n2C2CC2)CC1 11424352 LQCMWUPBDZOMGF-INIZCTEOSA-N 454.600 3.705 0 40 JHAB Cc1ccccc1CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 11449193 ULOUQKJWQAZXAM-UHFFFAOYSA-N 465.600 3.887 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O 12447822 LVKWYVRJCVWPCV-RQZCQDPDSA-N 490.921 3.795 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3cccs3)n2)o1 12470621 AWVTXSYCTKZOAO-HXUWFJFHSA-N 482.566 3.581 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCCO4)cc2)c1C 12507904 SOIMFTCVYXUKIG-UHFFFAOYSA-N 466.559 3.848 0 40 JHAB CC[C@@H](CNC(=O)[C@@H](C)Sc1nnc2n(CCCOC)c(=O)c3ccccc3n12)c1ccccc1 12553059 YCOBDLQZSKLGPI-MOPGFXCFSA-N 493.633 3.871 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)cc1 12606625 QNFSDDBPHSERDA-HZPDHXFCSA-N 479.606 3.640 0 40 JHAB Cc1noc(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 12699912 ZLWREUDSULEXHW-OUKQBFOZSA-N 457.596 3.885 0 40 JHAB COc1ccc(-c2csc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)n2)cc1 12766279 OPQSGSHWEMAIFV-KRWDZBQOSA-N 487.603 3.867 0 40 JHAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(Br)cc2Cl)c(C(=O)OC)c1C 12785119 SLQFGLFCLQJZOB-UHFFFAOYSA-N 482.761 3.846 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12797950 KLWIHQSXEDTLRR-CQSZACIVSA-N 473.624 3.546 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)Nc1ccc2oc(=O)ccc2c1 12899873 FKGSKCSAEPHOSX-OFNKIYASSA-N 466.515 3.797 0 40 JHAB biogenic CCOc1cc2c(cc1CNC(=O)[C@@H](CCSC)NC(=O)c1cccc(C)c1)O[C@H](C)C2 13027864 NEQPCRPCIQEOPQ-DYESRHJHSA-N 456.608 3.885 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13031051 CPLAGIMRKZUTRZ-RUZDIDTESA-N 474.540 3.902 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13064089 ZVOYFYAXOHBKMT-JTHBVZDNSA-N 466.586 3.598 0 40 JHAB CCOc1ccc(NC(=O)N2CCN(C(=O)[C@H](Cc3cccc4ccccc34)NC(C)=O)CC2)cc1 13084791 SGNPOAMIBCYMBG-SANMLTNESA-N 488.588 3.662 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(C)ccc21 13285641 IPQKZMHOCHSXCT-PQAIFJIUSA-N 473.620 3.570 0 40 JHAB CCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501029 VEZIQYSSWCJHRO-VWLOTQADSA-N 490.608 3.606 0 40 JHAB Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1 13501564 CZRSMQMEMKDSNB-UHFFFAOYSA-N 450.564 3.562 0 40 JHAB CCOCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13507886 XCKYKMHEQFENKI-VWLOTQADSA-N 483.609 3.763 0 40 JHAB CCCOc1ccc(C(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1 13721829 NKPGQNODKNXCRN-UHFFFAOYSA-N 466.607 3.625 0 40 JHAB CCCCN(C(=O)c1cc(-c2ccc(C)cc2)nc2onc(C)c12)c1c(N)n(CCC)c(=O)[nH]c1=O 14018923 IWHRCOQWVNPWLB-UHFFFAOYSA-N 490.564 3.796 0 40 JHAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 14234898 MSKVGHGNBOUUOV-UHFFFAOYSA-N 497.802 3.659 0 40 JHAB O[C@H](CSCc1nnc(-c2ccccc2)o1)[C@H](O)CSCc1nnc(-c2ccccc2)o1 15108931 RTJUVEVAHNDQMY-QZTJIDSGSA-N 470.576 3.675 0 40 JHAB Cc1ccccc1Cn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12 16838082 BRLWZUSIDNDXSN-UHFFFAOYSA-N 492.539 3.674 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)cc1 16840889 RKKPSPHRDUOFII-UHFFFAOYSA-N 462.531 3.836 0 40 JHAB COc1cccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3cccc(C)c3C)CC2)c1OC 19235612 WRQAZKMHSYJKQE-VWLOTQADSA-N 488.592 3.860 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 20487559 AMYANZRHPXZVCD-JOCHJYFZSA-N 472.607 3.785 0 40 JHAB CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O 20567754 JOOSAZBIXBGRCQ-DEOSSOPVSA-N 452.514 3.833 0 40 JHAB COc1cc(C(=O)NCCC(C)C)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254643 BKZWZLOCRHFGSM-UHFFFAOYSA-N 452.548 3.585 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1 22786189 NGYTVOUMEQUXOJ-UHFFFAOYSA-N 459.506 3.747 0 40 JHAB COc1ccc(C)cc1CN1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 22786218 WGLVBQBPGDPKRQ-UHFFFAOYSA-N 484.600 3.574 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2)CC1 23024767 AVSZUXCYQHWUHM-UHFFFAOYSA-N 467.385 3.887 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 24843397 VJLAMSPHMJAESO-RUZDIDTESA-N 495.601 3.816 0 40 JHAB COc1cc(C)c(CN2CCN(C(=O)CN3CC=C(c4c[nH]c5ccccc45)CC3)CC2)cc1OC 25047199 PEWYUNIXHSTLPO-UHFFFAOYSA-N 488.632 3.927 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2)CC1 26110448 XQCRISQZCVGKNM-SFHVURJKSA-N 496.460 3.884 0 40 JHAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)CC2)c1C 26111742 FWKDKEDJCSFXFF-UHFFFAOYSA-N 483.678 3.627 0 40 JHAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 26539308 SFEJPQCLQRXMBQ-UHFFFAOYSA-N 452.514 3.984 0 40 JHAB CS(=O)(=O)c1ccc2sc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)nc2c1 26893732 BWZZFJCXMFYKHR-UHFFFAOYSA-N 493.632 3.517 0 40 JHAB CN(CCOc1ccc(Cl)cc1)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 29119048 WNSGTMIXKOEGHX-SFHVURJKSA-N 455.864 3.957 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1 31785428 BPCPBTAIAYFUPS-UHFFFAOYSA-N 453.568 3.533 0 40 JHAB COc1cc(-c2noc(CCn3nc(-c4ccc(Cl)cc4)ccc3=O)n2)cc(OC)c1OC 33309658 DOMAIHDCAWKIAW-UHFFFAOYSA-N 468.897 3.882 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)CC(=O)N2 40400134 VRORCLZAWAFXNP-ZDUSSCGKSA-N 453.886 3.548 0 40 JHAB COc1cc(C(=O)Nc2ccc3c(c2)nc(CN2CCOCC2)n3C(C)C)cc(OC)c1OC 46007478 SEWVIBRXVIRFPI-UHFFFAOYSA-N 468.554 3.728 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)N[C@@H]1CCc2ccccc21 57473011 JOLCJHLXFORNGN-JOCHJYFZSA-N 459.933 3.669 0 40 JHAB CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2cc(C)ccc2C)CC1 57671699 QNJOYHJDGSZOEC-QHCPKHFHSA-N 482.654 3.693 0 40 JHAB CNc1ccc(S(=O)(=O)NC)cc1NC(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 62613607 QGWKHAYZCSPMSB-UHFFFAOYSA-N 485.953 3.988 0 40 JHAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C)c1sc(C)nc1C 69976856 WZPTXXRBOIQDKY-NUNBJPPLSA-N 453.655 3.649 0 40 JHAB Cc1cc(C)n(CCOc2ccc([C@@H]3CC(O)=Nc4c3c(C)nn4-c3ncnc4[nH]cnc34)cc2)n1 72405263 CQMDSWRQABDAML-IBGZPJMESA-N 483.536 3.863 0 40 JHAB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCc2nc(N)nc(N)n2)cc1 95547665 QUJQOXKTUKLETQ-SSZFMOIBSA-N 468.517 3.827 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223168460 WEMJUYLQMAOOQA-QFIPXVFZSA-N 463.578 3.785 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223245546 LNAHTUYBGPGPFF-XMMPIXPASA-N 476.573 3.641 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223426874 RBHURGLWZICTBH-LBPRGKRZSA-N 493.998 3.773 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc(Br)cc1 223518384 DBCZZYRHFLTPKL-UHFFFAOYSA-N 477.380 3.564 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1C 223919535 PICIEMRNISGZLL-UHFFFAOYSA-N 482.602 3.844 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1C 223925470 KMVDVXVXIQFQDD-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB CCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 224104977 BZORVZBPPQAEIT-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224759771 QDBSWVRWNRACDJ-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1 225260043 AWBPQSNMLQAMFW-UHFFFAOYSA-N 480.662 3.812 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)ccc1OC 225285834 CUGYWDHIIKXSAL-NHCUHLMSSA-N 454.577 3.914 0 40 JHAB Cc1ccc(SCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225543898 WSPXQBAPFVXOAP-KRWDZBQOSA-N 453.029 3.958 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225559085 YJSBTLFTIWSGPV-UHFFFAOYSA-N 489.446 3.678 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 226020230 IVLWLZKZDHBOFB-GFCCVEGCSA-N 457.777 3.701 0 40 JHAB CC(C)(C)CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 226078306 YKJVHNLNFVMHBS-UHFFFAOYSA-N 467.429 3.845 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)n1 257245356 IPCPCVWSMXTBHW-LJQANCHMSA-N 458.518 3.750 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1[C@H]2CC[C@H]1CC(Cc1cnc3[nH]ccc3c1)C2 257272176 NBIFVQQGTKKUFW-ZEQRLZLVSA-N 474.605 3.900 0 40 JHAB Cc1cccc(N2[C@H]3CCN(C(=O)COCC(=O)O)C[C@H]3C[C@@]2(C)Cc2cccc(F)c2)c1 257287626 PQULPCOCHADMQE-UVWWXKGLSA-N 454.542 3.664 0 40 JHAB COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cc(F)ccc4OC)c3)CCOCC2)C1 257291321 QGMARTCOIICXJX-JOCHJYFZSA-N 484.612 3.925 0 40 JHAB Cc1cc(C)c2[nH]c(CCC(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)nc2c1 257299537 RQLMGUNPNMDPLL-HHHXNRCGSA-N 472.593 3.545 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)cc1NCc1cccnc1 257330514 XOSWBJCHUDKLCJ-HSZRJFAPSA-N 455.562 3.981 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CCCCC4)cc3)C2)cc1 260892672 CNKFZSXDXLWWEE-IBGZPJMESA-N 457.596 3.725 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408594476 SKCUNLNJLFYPRZ-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Br)cc1 408651973 BXCNQZNRLMNPGP-VUEDXXQZSA-N 497.345 3.780 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408655889 SAWKGPSTSYRRPC-HDICACEKSA-N 454.910 3.764 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408656202 HLRLZZZQQKDTET-JTRNISLESA-N 484.552 3.827 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1C 408657072 IIYBEBFODCQWQM-STZQEDGTSA-N 460.530 3.942 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659238 KHZFLNKBNWZUHF-FKAWQAEISA-N 484.552 3.882 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 408659960 UDZRDOLXDAZIFM-FQEVSTJZSA-N 466.534 3.651 0 40 JHAB Cc1c(NC(=O)COC(=O)CCC(=O)NCc2ccccc2)ccc(Br)c1Cl 408666002 NAWBXAVCNWDLEA-UHFFFAOYSA-N 467.747 3.989 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 408670181 WUKKLFDTLUAUNP-UGKGYDQZSA-N 480.561 3.807 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCC(C)CC1 408703394 QSZBFRDYCVHBAX-UHFFFAOYSA-N 485.650 3.695 0 40 JHAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409015784 BEYHQUNLCLHDEM-PXLXIMEGSA-N 460.559 3.861 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OCC(C)C)c2=O)=N1 409038383 OPPBMDDKIAOYQP-WLGHQHAYSA-N 476.598 3.833 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409098665 RASFABMAXPJPBJ-JDCXBEBJSA-N 496.032 3.766 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O)Nc1ccc(N2CCOCC2)cc1 409143956 XCDHSYZUUGCSNO-XDHOZWIPSA-N 473.938 3.557 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1 409147399 WIYVPLXJUHHONT-INIZCTEOSA-N 453.568 3.744 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1 409390988 WXLANRAZAQASNC-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB CC(C)n1cnc([C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@]23CCCN(CC2CC2)C3=O)c1 585106961 MJENNPOMMRLNGA-ATIYNZHBSA-N 452.574 3.790 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2nnc(O)c3ccccc23)CC1 613897531 UMMRVUALQVSVLC-CQSZACIVSA-N 498.465 3.923 0 40 JHAB Cc1cc(F)ccc1C(=O)N1CC2(C1)[C@H](C(=O)N1CCCC1)c1ccccc1C(=O)N2C(C)C 1549167674 RACZMJQPCPJNRO-QHCPKHFHSA-N 463.553 3.599 0 40 JHAB COc1ccc(OC)c([C@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)c1 1889139110 RWXDBYAOWUKBFE-HXUWFJFHSA-N 470.323 3.676 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(C)c1 950509 OLEZBHATMNXRKP-UHFFFAOYSA-N 456.498 3.938 0 40 JHAB COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C)cc2)cc1 1320889 XTRORVBGICOCIZ-UHFFFAOYSA-N 476.514 3.664 0 40 JHAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1 1371272 KXZBMYQNMNFHPG-UHFFFAOYSA-N 452.530 3.650 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccccc3F)n2C)c1 2620468 YXGMSVIFXYRDMU-UHFFFAOYSA-N 462.572 3.627 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)c1 2623306 LMIPNROMPRPUQS-UHFFFAOYSA-N 484.607 3.855 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc2c1CCC2 2660894 JMCFWAQEGQCCDI-UHFFFAOYSA-N 465.560 3.907 0 40 JHAB O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc(I)cc1 3307689 IASNUJYASJPIIQ-UHFFFAOYSA-N 465.165 3.985 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)cc1 3653970 MTLKWQJUAIOBFV-UHFFFAOYSA-N 456.501 3.684 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 4410639 KLVIWFOZQCTLQL-HXUWFJFHSA-N 482.566 3.581 0 40 JHAB CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nnc1-c1cccs1 6147755 JXZKDRQYMGBGBG-UHFFFAOYSA-N 476.653 3.939 0 40 JHAB CCN(CC)CCNC(=O)c1c(C)oc2cc3c(C(=O)NCCN(CC)CC)c(C)oc3cc12 6511867 IDYVLOQSQBMNHR-UHFFFAOYSA-N 470.614 3.939 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2Cl)C1 8449249 OLTATTFFVKTAMH-VQHPVUNQSA-N 463.065 3.673 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O 8738526 YDBSSKJJBVKTAB-VUBSUSDNSA-N 460.575 3.859 0 40 JHAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NC2CCCCC2)cc(OC)c1OC 8789127 UCELZEBVLHNMIP-RJWMVNQGSA-N 460.615 3.829 0 40 JHAB biogenic O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8862285 CYPQGQCDMZYWHX-UHFFFAOYSA-N 488.525 3.526 0 40 JHAB O=C(C1CCC(Cn2nnc3ccccc3c2=O)CC1)N1CCN(c2cccc(Cl)c2)CC1 8974198 WGAYBHCJTHWFJB-UHFFFAOYSA-N 465.985 3.600 0 40 JHAB CCCCCN(CC(=O)N[C@H](C)c1cc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O 8988279 FCOWSWKISDWKQD-QGZVFWFLSA-N 469.586 3.539 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)oc2c(Cl)cccc12 9125647 IODYGFXHKKBCMH-UHFFFAOYSA-N 472.872 3.959 0 40 JHAB Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O 9210790 FQKIVWNHQOJUPH-UHFFFAOYSA-N 454.317 3.709 0 40 JHAB COc1ccc(Br)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 9223657 KIHTYGXLOZCGHR-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)COc1ccc(C2SCCCS2)cc1 9253014 DXWOTAAAGOGJJY-CRAIPNDOSA-N 466.625 3.882 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 9263769 VEAMKWMDFCVZNE-HOCLYGCPSA-N 450.008 3.920 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCc2ccccc2C1 9316148 NFVCXBBCHRBEBY-HSZRJFAPSA-N 454.617 3.825 0 40 JHAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCc2c[nH]c3ccccc23)cc1 9420197 BXTOBWICNBNEJV-SANMLTNESA-N 473.598 3.951 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1 9494047 RMHPMRWEUGMYIN-OAHLLOKOSA-N 452.584 3.511 0 40 JHAB COc1ccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1OC 9540209 YKYKMDFHMQSDFL-UHFFFAOYSA-N 487.537 3.791 0 40 JHAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 9664012 GSHOZKNEMJRXMV-UHFFFAOYSA-N 458.470 3.908 0 40 JHAB C/C=C/c1ccc(OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(OC)c1 9671608 ALFORLICOYDYKA-XBXARRHUSA-N 474.579 3.929 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1 9778682 ZJCSQWMQWBYHGF-FQEVSTJZSA-N 491.679 3.851 0 40 JHAB CCN(c1ccc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1)S(C)(=O)=O 9782853 LQSKAQAPVVIVSK-UHFFFAOYSA-N 470.620 3.965 0 40 JHAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCc1ccco1 9831443 XNBRDQRTHVXUQQ-UHFFFAOYSA-N 461.909 3.588 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9885625 FPWKRJYQBSTOLS-AWEZNQCLSA-N 473.542 3.699 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1ccc(F)cc1)C(C)C 9944321 VUTKPIWCIXDSHF-FQEVSTJZSA-N 499.568 3.993 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1 9951110 VSCNKBJBZPRXMU-NRFANRHFSA-N 499.633 3.708 0 40 JHAB CCc1cccc2sc(N3CCN(C(=O)Cc4ccc(S(=O)(=O)CC)cc4)CC3)nc12 10253240 UJQAGRKYYJSODJ-UHFFFAOYSA-N 457.621 3.544 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccccc2CN2CCCCC2)C(C)C)cc1 10281544 SXVGWJYBCZCOEQ-DEOSSOPVSA-N 457.640 3.600 0 40 JHAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1 10790643 KCJUZCBLDRSZFD-GOSISDBHSA-N 452.532 3.658 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc(N2CCCC2=O)c1 11325378 GXUCCDZPQOUALT-UHFFFAOYSA-N 493.541 3.638 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cccc3ncccc23)nc2ccccc21 12171365 ANIJGAKSTVMUGN-UHFFFAOYSA-N 458.518 3.859 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@]1(C(=O)Nc3c(C(F)(F)F)cccc31)N1CCC[C@H]21 12375017 JACTYZJSKFLAHC-PEOGOYOCSA-N 475.854 3.790 0 40 JHAB CSc1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1 12444342 ZBJRILSWCJGNLX-UHFFFAOYSA-N 475.509 3.716 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCCC(=O)NC4CCCCC4)nnc23)c1 12643879 DMEFWTJMFZZPGU-UHFFFAOYSA-N 477.590 3.973 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(N(C)C)cc1 12743743 COROLOFHHVMZBD-UHFFFAOYSA-N 451.548 3.765 0 40 JHAB O=C(Nc1cccc2c1CCCC2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 12757319 CPBAXWSFWNSZGC-UHFFFAOYSA-N 479.396 3.601 0 40 JHAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCCO2 12757756 XZGQLFCEHWOKCZ-QHCPKHFHSA-N 476.570 3.511 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCC1 12770162 RPTMRPKTWYLQDH-RUZDIDTESA-N 493.629 3.741 0 40 JHAB COCCn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 12775075 JNAYCULNMUSZRN-NXTQRVMMSA-N 455.628 3.800 0 40 JHAB COc1ccc(CNC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1OC 12911532 HEKFPKOMAQHVEO-UHFFFAOYSA-N 459.564 3.884 0 40 JHAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)n2)cc1OC 13083876 RRUHIYRBOHGOQD-INIZCTEOSA-N 483.521 3.799 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C1CCC1)CC2 13086035 VMHZFDVZPXRDKP-XMMPIXPASA-N 462.502 3.548 0 40 JHAB CN1CCC2(CC1)C[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1O2 13112557 GYMOXNGPWHZETH-AWEZNQCLSA-N 457.415 3.777 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)s2)cs1 13117316 UZLDRDFLAKQTTD-XMHCIUCPSA-N 460.625 3.933 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500568 SYXCMOQMJKJCNF-RUZDIDTESA-N 474.609 3.761 0 40 JHAB CC(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1 13501439 VWHTVQSRKOHEOP-VWLOTQADSA-N 478.524 3.944 0 40 JHAB CC[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712824 ABLQAXZXKYYUCS-HDFUYHJRSA-N 476.042 3.742 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716807 DHXAZQPEHGHRFW-HSZRJFAPSA-N 457.640 3.814 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 14010186 AKYIRLFFPLUXFN-MFOYZWKCSA-N 462.861 3.523 0 40 JHAB COc1ccc(C)cc1CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 14142205 MLVHFDVPMNRGGX-UHFFFAOYSA-N 495.626 3.896 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21 14198252 ZCXOSWSGAPBXAW-MAUKXSAKSA-N 481.553 3.729 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2nc(O)c(Cc3ccc(C)cc3)nn12 15882075 CBVBIUYLSOHGSW-UHFFFAOYSA-N 470.942 3.517 0 40 JHAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18199936 OIADHINHZYHXQW-HSZRJFAPSA-N 452.532 3.644 0 40 JHAB O=C(COc1ccc(Br)cc1)N1CCN(Cc2ccccc2Br)CC1 19889202 FMMWOSSNRZSPGY-UHFFFAOYSA-N 468.189 3.935 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12 19973069 INLQXRCGLLVHCS-HSZRJFAPSA-N 475.572 3.629 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1C 20008553 NOJNSNCHDGTYCD-JOCHJYFZSA-N 472.994 3.863 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc1Cl 20459834 BOSLSRHZHDZXLX-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCC(c1ccccc1)c1ccccc1 20716902 BXNCHYSFTVJZQN-QHCPKHFHSA-N 485.540 3.564 0 40 JHAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 20726796 FDHLQHQJPXJNNB-SFHVURJKSA-N 464.008 3.988 0 40 JHAB COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)N2CCOCC2)cc1 20926822 OUQXTIOEJOMJNK-VWLOTQADSA-N 462.594 3.669 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1cc(Cl)cc(Cl)c1 22250063 PUTLZYJKOAOQAA-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB O=C(CCNC(=O)c1ccc(Br)cc1)NC[C@H](c1cccs1)N1CCCC1 22755111 DPYREESLGDKXDG-QGZVFWFLSA-N 450.402 3.584 0 40 JHAB CNc1nn(CC(=O)Nc2cc(Cl)ccc2OC)c(N)c1-c1nc(-c2ccccc2C)no1 23125405 PBGJRZKSZYPAER-UHFFFAOYSA-N 467.917 3.833 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC[C@H]1COc2ccccc2O1 23222412 SINXKYRRXGZSEY-SGWGQVFISA-N 495.963 3.714 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1 24611630 XCBJKPYFDKYYSR-UHFFFAOYSA-N 495.601 3.699 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)CNC(=O)c1ccccc1 25424502 URSYJGKDAVGGAJ-UHFFFAOYSA-N 466.515 3.504 0 40 JHAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 25520953 ZQARLSGAXHWRNN-UUOWRZLLSA-N 485.028 3.704 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 25656839 CETIGZZEUUPDDA-UHFFFAOYSA-N 463.459 3.534 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 27496799 WOQHDLROTFOYQO-FGZHOGPDSA-N 461.628 3.624 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C2(CCCCC2)O1 27739405 NOTPNGLACYYGQH-HSZRJFAPSA-N 479.552 3.993 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1OC 30864019 OIZDJERYENFYTF-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB CC1=C[C@@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 30881676 UVAPVEUTSADYMU-HJOGWXRNSA-N 475.637 3.800 0 40 JHAB biogenic,in-vitro Cc1nc2c(C(=O)NC3CCCCC3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32615964 QYVSDJGMCRRNIA-MRXNPFEDSA-N 458.609 3.890 0 40 JHAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCC(=O)Nc4ccccn4)cc3)ccc12 32927943 WCQVJBDAZCIDOW-UHFFFAOYSA-N 457.486 3.834 0 40 JHAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1 33026619 VCCWPTVUFKAJCI-YADARESESA-N 492.576 3.778 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccccc2)c1 33739672 DGEOILRINZLLED-UHFFFAOYSA-N 476.501 3.812 0 40 JHAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccccc3Cl)o2)CC1)Nc1ccc(F)cc1 36481975 QPGXPWOQXAXPCA-UHFFFAOYSA-N 470.932 3.850 0 40 JHAB O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1C(F)(F)F)c1ccc(CN2C(=O)CCC2=O)cc1 40142374 PPNDKTDRQJYECL-LJQANCHMSA-N 489.450 3.724 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3C)c2=O)cc1C 57427074 HZHMWGPCRIFZCB-UHFFFAOYSA-N 451.523 3.976 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2CC)cc1 59099203 PXZUEGWHRJCPSO-UHFFFAOYSA-N 467.551 3.831 0 40 JHAB COC(=O)[C@H](C)CN(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 62594972 NCFYQOVYEKPMBE-OAQYLSRUSA-N 486.634 3.632 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3)n(Cc3ccc(F)cc3)c(=O)c21 64817360 ICIFHXLGYMCLCP-UHFFFAOYSA-N 465.554 3.517 0 40 JHAB Cc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N3c4ccccc4C[C@@H]3C)c2=O)c(C)c1 96794408 SRDCEMXYOPJNRI-XUJRCZGCSA-N 488.653 3.729 0 40 JHAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 104568267 AXNOEXYLUADDFI-RDNZODCXSA-N 495.041 3.921 0 40 JHAB C[Sn](C)(C)c1cccc2cccc([Sn](C)(C)C)c12 195932001 CJTLIMGMRVDNHW-UHFFFAOYSA-N 453.790 3.930 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222427628 AHIZEQRUFQOUEC-NRFANRHFSA-N 494.057 3.746 0 40 JHAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCC1 222704289 NBEKUDACFBFDQC-INIZCTEOSA-N 476.620 3.845 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223763365 IDCQGKGCPGJMIH-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 224027984 UVCHAXUOALFHNM-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224123656 BUJDBDWKNJCLOD-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224126236 DMSNWZYPNVTRRF-DEOSSOPVSA-N 499.677 3.936 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 224645638 UMPZCXCJQQSAHE-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1ccc3c(c1)sc(=O)n3C)CN2S(=O)(=O)c1ccccc1 225054558 YLRCIQSOILAUGJ-NRFANRHFSA-N 495.582 3.503 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225541370 JFGIMYFPVDXGPH-SFHVURJKSA-N 494.057 3.610 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225716761 RNAVGYLKWMXZSH-RUZDIDTESA-N 495.645 3.792 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 225796274 HEJPCFPEWYOTGS-UHFFFAOYSA-N 464.594 3.847 0 40 JHAB O=C1CN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c2ccccc2N1 225803942 GPLBKXYKGKIGDV-UHFFFAOYSA-N 485.974 3.912 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[C@](C)(C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)C(C)C 253388031 AQOHICYLWWFGDN-BCVZTWEZSA-N 468.660 3.510 0 40 JHAB biogenic Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4cccc(C)c4C)C(=O)[C@@H]23)c1C 253563297 FGTPEDSSZJXWHC-QJTPNWFNSA-N 454.526 3.647 0 40 JHAB CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(Cc2ccccc2OCc2cccc(F)c2)C1 257292948 QNOQUSVKPHPJQQ-GOSISDBHSA-N 457.571 3.986 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1 260723258 XMEFIXGDAMLBPM-WIYYLYMNSA-N 466.655 3.741 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2cccc(Cl)c2Cl)cc1 408564291 VBMBNGXYWWNNDQ-UHFFFAOYSA-N 481.405 3.900 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c(C)c2)CC1=O 408670507 SMLVPRAIKFTDNV-LCXONAHVSA-N 472.541 3.964 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 408694404 FVCDEYDDSRWTOY-UHFFFAOYSA-N 489.663 3.930 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 408695954 WTYSZZAZTQLICI-KRWDZBQOSA-N 489.663 3.976 0 40 JHAB COCCN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O 409146206 SBLIYXFCPCMIRK-RMKNXTFCSA-N 467.135 3.609 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(CC)c2=S)cc1 409155169 PZWQGBGLFAMAFY-UHFFFAOYSA-N 453.568 3.710 0 40 JHAB O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 512281236 QRUDNVHKDDBWLE-JOCHJYFZSA-N 495.583 3.553 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCn1cccn1 585273339 ZZHSGNVXJGIUAX-UHFFFAOYSA-N 455.530 3.516 0 40 JHAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc(F)c(Cl)c2)CC(=O)N1 643559147 NZPIIPUUUUNLAG-AWEZNQCLSA-N 496.366 3.682 0 40 JHAB COCCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CCC(C)C)CCOCCO2 643579728 BZMIDXYVDKGBNE-UHFFFAOYSA-N 454.611 3.911 0 40 JHAB Cc1cc(C)n(CCCC(=O)N2CCC[C@@H]3[C@H]2CC=CCc2ccccc2OCC(=O)N3C)n1 2037844357 UGWSXLNLRRLWPC-DNQXCXABSA-N 464.610 3.680 0 40 JHAB OCc1c(Br)c(Br)c(CO)c(Br)c1Br 644359 DIJZCMNVRFTVBB-UHFFFAOYSA-N 453.750 3.721 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1 916843 ARKDWUZLOPLBIE-UHFFFAOYSA-N 480.634 3.630 0 40 JHAB Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 925504 ZXGQFRQXOJZGMS-IBGZPJMESA-N 498.630 3.828 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1F)OCCO3 1222217 QQSFRUOYUNDPCU-UHFFFAOYSA-N 494.544 3.872 0 40 JHAB CCc1ccc(NC(=O)c2c(C(=O)Nc3ccc(C(=O)OC)cc3)sc3nc(C)cc(=O)n23)cc1 1320893 JSKGKMLNPQMGHQ-UHFFFAOYSA-N 490.541 3.918 0 40 JHAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5cccc(Cl)c5)o4)sc3nc2=O)cc1 2258001 AHAUUYYSOLTEPK-BKUYFWCQSA-N 477.929 3.572 0 40 JHAB Cc1nc2sc3c(c2c(=O)n1NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)CCC3 2776911 WSXJYECATTZEFI-UHFFFAOYSA-N 471.892 3.772 0 40 JHAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c(C)c1 3524083 BJFRCZXAGKKPRQ-UHFFFAOYSA-N 457.596 3.567 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccc(C)s3)ccc2Cl)cc1 8686681 OMVNSALOVMFKHZ-UHFFFAOYSA-N 493.994 3.888 0 40 JHAB aggregator O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 8707162 JLUADBOVEKPZLB-UHFFFAOYSA-N 490.677 3.690 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21 8710001 XXSMPXLODKTBOA-INIZCTEOSA-N 458.609 3.960 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 8719345 SODPTEAKSHYGEQ-UHFFFAOYSA-N 474.492 3.878 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c13)CCC(C)(C)O2 8765152 KKVBSYFDXQBFMP-IBGZPJMESA-N 479.529 3.568 0 40 JHAB biogenic CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(Cc5ccccc5)cnc4c23)CO1 8817485 VOOJNVGBUXACKX-UHFFFAOYSA-N 462.575 3.742 0 40 JHAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 9014061 ASURZQRPSMSXKP-CJRSTVEYSA-N 453.473 3.980 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9217674 ZQNZFVKYWHEQCK-IBGZPJMESA-N 463.563 3.902 0 40 JHAB Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1n2CCCN1CCc1ccccc1 9308725 QDMONVJIOJRVSY-UHFFFAOYSA-N 465.557 3.551 0 40 JHAB COc1ccc(CCNC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1OC 9414914 NRYQOXUAXAVVTF-UHFFFAOYSA-N 483.981 3.913 0 40 JHAB O=c1[nH]c(CSc2nnc([C@@H]3CCS(=O)(=O)C3)o2)nc2scc(-c3ccccc3Cl)c12 9446200 PAMXDYBMCHCIFK-SNVBAGLBSA-N 495.007 3.882 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)cc2)C1 9584509 WLESYIRTAALWHI-HUUCEWRRSA-N 482.961 3.941 0 40 JHAB CCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)C(=O)N(CCc4cccs4)C3=O)cc2)cc1 9589032 QGLNZVXVZGHURO-UHFFFAOYSA-N 493.541 3.911 0 40 JHAB CCCCn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nc2cc(S(N)(=O)=O)ccc21 9646418 MORIBDTXCIDRPL-UHFFFAOYSA-N 465.601 3.500 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c(C)c1 9749501 GCKUYAJIZDJSLF-NRFANRHFSA-N 471.623 3.608 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1 9883952 NAHJRNMHAIOFBM-LBPRGKRZSA-N 451.306 3.835 0 40 JHAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COc1cc(Cl)c(Cl)cc1Cl 9898488 QIQFXTMZXYKWFW-UHFFFAOYSA-N 451.759 3.592 0 40 JHAB O=C(COC(=O)c1cccnc1Sc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9987713 DIAKIXSLLYKFLM-UHFFFAOYSA-N 497.598 3.813 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N1CCC[C@@H]1c1cccs1 10200520 VDGXSUGNGPZJLK-GOSISDBHSA-N 455.609 3.621 0 40 JHAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)c(C)c3)CC2)cc1 10751776 HKQIYDCLEWUYHZ-UHFFFAOYSA-N 481.412 3.739 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2cnc3c(sc4nc(C)cc(C)c43)c2=O)cc1Cl 12415023 HZINRTHQJSAKSE-UHFFFAOYSA-N 458.927 3.932 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cn2ncn(-c3ccccc3F)c2=S)CC1 12513836 LPAFFKGYCNPUMI-UHFFFAOYSA-N 455.515 3.579 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](c1ccc(F)cc1)c1nccn1C 12535174 SCGVVFFLOZNIAQ-JOCHJYFZSA-N 470.570 3.562 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cn1)OCc1ccccc1 12561670 GHONTEZPXHTPQK-VWLOTQADSA-N 499.571 3.876 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 12629858 HQDQPBURSGONFE-GOSISDBHSA-N 451.596 3.548 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N[C@@H]4CCCc5ccccc54)C3=O)ccc2c1 12758335 PPMSTFQLIUIFIC-YIXXDRMTSA-N 457.530 3.809 0 40 JHAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1sc2ccccc2c1Cl 12809408 MWHUIPRPCCLGIE-UHFFFAOYSA-N 450.969 3.506 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)c1 12814519 DZIDPJNWGNCBAN-LJQANCHMSA-N 464.971 3.775 0 40 JHAB O=C(CNC(=O)c1cccc(F)c1)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O 12814879 VWCSVWAXGYWGIO-YBEGLDIGSA-N 496.347 3.715 0 40 JHAB C[C@]12C(=O)N(c3ccc(C(=O)NCc4ccco4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 12866646 KPVJCTHOVGXHQD-SANMLTNESA-N 454.486 3.931 0 40 JHAB biogenic Cc1cnc(C(=O)Nc2cc(Cl)c(NC(=O)c3ccc(S(C)(=O)=O)cc3)c(Cl)c2)cn1 12888239 VMTYHOASUUWJCB-UHFFFAOYSA-N 479.345 4.000 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccnn2Cc2c(Cl)cccc2Cl)cc1 12980957 OFESFWOLQOSHIE-UHFFFAOYSA-N 467.378 3.806 0 40 JHAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cs2)cc1OC 13038127 YZCRSGNUAUBBTK-UHFFFAOYSA-N 473.620 3.724 0 40 JHAB CSc1ccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 13145777 BZIQHZSFWPPHBB-UHFFFAOYSA-N 464.678 3.792 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(CCOc4ccccc4)CC3)cc2)c1C 18826737 NKMMRAMZLQTWRS-UHFFFAOYSA-N 493.629 3.941 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 20097831 BXNKLNMWYNMVSF-SMWWQBHQSA-N 497.661 3.861 0 40 JHAB COc1ccc(CCn2c(=O)c3cccnc3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC 20356845 WMZDUDFVTGNNEN-UHFFFAOYSA-N 485.462 3.885 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3nc(C)sc3n2)cc1 20982885 MTBNRVIIHVVASH-UHFFFAOYSA-N 458.590 3.861 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)cnc32)cc1 21363960 LJOZJHWJARNKGM-UHFFFAOYSA-N 463.295 3.751 0 40 JHAB CCOc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)ccc1OC 21466778 PIJVVIOFXCDKCA-UHFFFAOYSA-N 471.428 3.933 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N1c2ccccc2C[C@H]1C 22055956 BQPXRLGVMFDACS-WOJBJXKFSA-N 492.645 3.577 0 40 JHAB CCCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255535 NPUOJKDDAGHCQG-OAQYLSRUSA-N 482.606 3.885 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22471592 SMHWZLUUPTXRAF-MRXNPFEDSA-N 461.971 3.506 0 40 JHAB C[C@@H](NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CC1)c1ccc(Br)cc1 22521154 MTXMLPURYLDNFF-CQSZACIVSA-N 491.407 3.854 0 40 JHAB CC(C)C[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCOCC1 22611803 RXLFLWKBZSBLFH-LJQANCHMSA-N 480.030 3.618 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2 22909279 HMUITKYENWSJKF-UHFFFAOYSA-N 491.057 3.537 0 40 JHAB Cc1cc(C(=O)Cn2cnc3sccc3c2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 23064767 KEDITRCGVDIHHD-UHFFFAOYSA-N 473.558 3.546 0 40 JHAB Cc1ccc(C(=O)C2CCN(CC(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)c(C)c1 26641773 YUAOUEGCGXIRHI-UHFFFAOYSA-N 455.986 3.915 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Cl)ccc2Cl)c1 27332835 NWRHTAGNEMDNKI-UHFFFAOYSA-N 450.322 3.701 0 40 JHAB CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[C@H](c2ccccc2)C1 30029587 ABUXTJZNPWOOKJ-SANMLTNESA-N 477.630 3.756 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)CCCC2)c1 32411687 JYBZMJOHGBOOQK-LJQANCHMSA-N 452.580 3.848 0 40 JHAB Cc1cc(N(CC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)ccc1Br 33666693 BLDUPGZUEMGLDM-UHFFFAOYSA-N 476.190 3.925 0 40 JHAB COc1ccc(CCN2C(=O)[C@@H](CCC(=O)Nc3ccc(Br)c(C)c3)N=C2O)cc1 36589872 BSJHCDOTHRFPSJ-LJQANCHMSA-N 474.355 3.852 0 40 JHAB O=C(Nc1ccc(Cl)cn1)C1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1 40149624 JEPYAVMZVLYWRA-UHFFFAOYSA-N 486.819 3.622 0 40 JHAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 44845348 IYZCENQMDYRNRM-UHFFFAOYSA-N 495.439 3.658 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3[nH]ncc3c2=O)cc1 51316510 ZWFKSBHVMSHFLT-UHFFFAOYSA-N 453.499 3.686 0 40 JHAB CCCCOc1ccc(C(=O)NCC(=O)NCC[C@](O)(c2ccccc2)C(F)(F)F)cc1 58244269 DFOJLYRFVAWBDG-QFIPXVFZSA-N 452.473 3.552 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCCc4ccccc43)c2=O)cc1 67673561 GOMUIVDPZJUHCC-UHFFFAOYSA-N 475.570 3.651 0 40 JHAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@@H]3C)ccc21 71772650 DASHVLSMACEUDE-HNNXBMFYSA-N 488.997 3.560 0 40 JHAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@H]12 103599618 SMKPRHGOELKOOX-RJGXRXQPSA-N 474.944 3.530 0 40 JHAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1[C@@H](C)CCC[C@H]1C 108863674 DSPNPIGOMUSTFG-BBWFWOEESA-N 471.019 3.849 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 197580112 GPEPVJRYLNHBCJ-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 197788807 ZFGZCYUVKGGOLV-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(Cl)c(Cl)c1 222716621 DUTQYXRRSXDUJY-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1 222833380 LVWSECTYMLMTBE-OAQYLSRUSA-N 450.626 3.941 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 223468593 LPQRMVPBUOERRT-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223984397 LLOACNPMFYFHSQ-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224151791 DTZRZXBRLFJVCC-XMMPIXPASA-N 487.666 3.828 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224229626 QVSFSUSSVDEELT-HSZRJFAPSA-N 486.977 3.633 0 40 JHAB O=C(CCc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224407223 JJWXIXRSXBXWNV-UHFFFAOYSA-N 450.988 3.642 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 224529941 WKTLGDBNANMJKL-XMMPIXPASA-N 473.639 3.542 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(Cl)cc3)CC2)cc1 224634221 ADGHPLAJDHPNQG-UHFFFAOYSA-N 469.028 3.658 0 40 JHAB COc1ccccc1N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224692694 RWMKDOHWPAPIAM-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSC3CCCC3)cc2)cc1OC 225443700 ZWRCINRKHGWRDT-UHFFFAOYSA-N 478.636 3.935 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1)Nc1ccccc1 225513457 SXKLUPQRCUOZJP-DQEYMECFSA-N 468.586 3.938 0 40 JHAB CCOc1ccc(CNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 225531926 LGDRLMQSDNMWTL-UHFFFAOYSA-N 470.538 3.625 0 40 JHAB COc1ccc(Br)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1 225793736 KATRXKJXZMXQMW-UHFFFAOYSA-N 476.274 3.977 0 40 JHAB CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225882970 WTMVSLVSJQSOTA-OALUTQOASA-N 453.660 3.592 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)N[C@@]23C(=O)Nc2c(Cl)cccc23)c1 229708644 BZOVMZCCFAAVFI-PPWXJAPKSA-N 475.998 3.875 0 40 JHAB C[C@]1(O)CN(C(=O)c2ccc(OCCN3CCCC3)cc2)CC[C@@H]1Oc1cccc(Cl)c1 257217898 DBBAMRGQLRCXIW-ZCYQVOJMSA-N 458.986 3.859 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)cc1NCc1ccncc1 257246805 IVXHZWSJCIKZRW-HHHXNRCGSA-N 457.578 3.659 0 40 JHAB COc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)c1 257262281 LKUOFJPSUYIWAF-LJQANCHMSA-N 456.506 3.878 0 40 JHAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 257305928 SSDATDHRDIAHKP-NRFANRHFSA-N 471.406 3.860 0 40 JHAB Cc1nc([C@@]2(C)CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)nc2c1CC(=O)N2C 257312322 UNJRIUGTQQYSOC-MHZLTWQESA-N 473.552 3.623 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C(C)C 260953237 ZLSVPSSGYOJAQZ-MSOLQXFVSA-N 490.622 3.930 0 40 JHAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(OC)cc2)cc2cc(Br)ccc21 408574190 FTBRVTUJJDZRPY-UHFFFAOYSA-N 487.354 3.651 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408653767 AOUASQQJZHGJML-UHFFFAOYSA-N 452.294 3.852 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408654282 BDTZQDMJQACFLE-IHHOYGEBSA-N 496.563 3.964 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)c(C)c1 408655297 GXNHQWSHHVZZGX-COPCDDAFSA-N 458.514 3.718 0 40 JHAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408666407 ZLETZYVMFTVWJF-UHFFFAOYSA-N 468.506 3.603 0 40 JHAB 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)c(C)c1 408674085 YINQYXCPIBBEQU-KLCOADPKSA-N 472.541 3.797 0 40 JHAB COCCN1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 409134094 OSOPVPNXNGPVPE-YRNVUSSQSA-N 451.136 3.903 0 40 JHAB O=C(Cc1cccc(F)c1)N1CCO[C@]2(C1)C(=O)N(Cc1cccs1)C[C@H]2c1ccccc1 585107116 PQCRQXLGJAJDDW-OZXSUGGESA-N 464.562 3.854 0 40 JHAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCn4nc(C)cc4C)c3)C2)c1 585272775 OQARZJDUPWDJMH-MHZLTWQESA-N 465.594 3.530 0 40 JHAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccccc21 643554926 PRLISOOYJTVSCI-UHFFFAOYSA-N 477.609 3.644 0 40 JHAB COCC(=O)N1CCCCCCCN(C2CCN(C)CC2)Cc2cc(-c3cncnc3)ccc21 643563356 SILUPNWJWIAHMJ-UHFFFAOYSA-N 465.642 3.983 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCn2nnc3ccccc32)Cc2cc(F)c(F)cc21 643581153 ANZWJVVAOMSCLJ-UHFFFAOYSA-N 498.578 3.597 0 40 JHAB COc1cc(CCC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)on1 643582056 JTNWCWULTBBXMD-DNQXCXABSA-N 499.608 3.717 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3C2)cc1 1647096 UOZCDCMCXKXDBE-UHFFFAOYSA-N 470.616 3.699 0 40 JHAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1Cc1ccccc1)c(=O)n2Cc1ccccc1 3278309 OOYQUYRYSHHXOD-UHFFFAOYSA-N 493.567 3.657 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1 4121677 VVKIMOOTUPDQRD-UHFFFAOYSA-N 454.596 3.659 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 6195343 VEASGVMFNIHRSD-UHFFFAOYSA-N 467.591 3.869 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 6442213 OTOXDUREGFLAHO-VWLOTQADSA-N 499.575 3.778 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1OC 8613974 POWSKWKTXLYDNZ-UHFFFAOYSA-N 480.586 3.736 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 8680663 RSSDXTODDVPBRN-QHCPKHFHSA-N 480.590 3.685 0 40 JHAB C[C@@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 8706760 RIRUXFMKJNRZJE-HXUWFJFHSA-N 459.546 3.859 0 40 JHAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3cccc(C)c3)s2)n1 8869058 YAIDLRGRRJCYRA-UHFFFAOYSA-N 470.001 3.628 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)C2=O)cc1 8936075 QQDCVCAFJTZYOU-SANMLTNESA-N 491.569 3.828 0 40 JHAB CCCCn1c(CCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9200634 JKNBDJINEWDAPX-UHFFFAOYSA-N 498.605 3.921 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)NC2CCCC2)cc1 9304552 IKYMAIDVNQOQMX-SSOJOUAXSA-N 481.593 3.817 0 40 JHAB biogenic CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1OC 9409199 XLTPHOIOHRWQAC-XMMPIXPASA-N 451.523 3.897 0 40 JHAB Cc1nc2cc(NC(=O)c3ccc(NC(=O)C[C@H]4SC(N5CCCC5)=NC4=O)cc3)ccc2o1 9412585 VDUIIZNFGBXELV-HXUWFJFHSA-N 477.546 3.811 0 40 JHAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(=O)n(CC(=O)N5CCCC5)cnc4c23)CO1 9423038 HGIPFKZYCMGPIN-UHFFFAOYSA-N 464.547 3.740 0 40 JHAB CCN(C(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 9454053 XJLMHBBCBQKDGZ-QZTJIDSGSA-N 485.558 3.697 0 40 JHAB O=S(=O)(c1ccc(F)cc1)N1CCCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 9461462 AZRXUCMXSOMVLO-UHFFFAOYSA-N 463.538 3.732 0 40 JHAB Cc1cc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12 9491742 AEHRJLVBYROTHH-QGZVFWFLSA-N 471.604 3.683 0 40 JHAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1 9507587 UKJHLHDBVPPSKY-UHFFFAOYSA-N 451.548 3.863 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccccc2OC)c1 9540133 YHWCQIQJHBZVEJ-UHFFFAOYSA-N 482.967 3.959 0 40 JHAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)ccc4C)nn23)cc1 9578434 QXOJWIAYEKCLJJ-UHFFFAOYSA-N 474.590 3.753 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)CNC(=O)C1CCCCC1 9612661 HNDGVPODPWNYGX-UHFFFAOYSA-N 472.563 3.770 0 40 JHAB CCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)cc1 9642783 QGBZQBBAVICPGQ-UHFFFAOYSA-N 452.562 3.913 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(C(=O)c2cccs2)CC1 9647855 ZVBZIQJWSNXJNA-UHFFFAOYSA-N 496.054 3.564 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3ccccc3)n2)cc1OC 9663322 DDXTZJZPMSHYNH-LJQANCHMSA-N 474.546 3.797 0 40 JHAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747455 CEGWEFXLQXUMIZ-FQEVSTJZSA-N 478.014 3.645 0 40 JHAB CCn1c(SCc2cc(-c3ccco3)on2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9968966 FXRFCIFBSYRWRE-UHFFFAOYSA-N 474.564 3.617 0 40 JHAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)c(OC)c1 9971153 WHNWYKZTKOLVCZ-UHFFFAOYSA-N 467.532 3.933 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 10901250 SJIWEKJQEDPFOL-UHFFFAOYSA-N 465.575 3.596 0 40 JHAB CC(C)Cc1csc2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)NCc1ccccc1 12408947 JAAIHZMNLAIPPU-UHFFFAOYSA-N 461.587 3.788 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1 12427800 XGFHFLOZMFASNH-UHFFFAOYSA-N 496.618 3.748 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1 12506939 GPXHUOLHQNFLFO-UHFFFAOYSA-N 492.557 3.512 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC(=O)N4)n2C[C@@H]2CCCO2)cc1 12593561 DMBNPDMUZDRYRK-FQEVSTJZSA-N 478.574 3.992 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)n2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c1C 12620648 YYIUZMFSORLHEL-INIZCTEOSA-N 468.579 3.843 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1 12702676 BTENIORTQIOZNQ-DEOSSOPVSA-N 492.580 3.518 0 40 JHAB O=C(COc1ccc(F)cc1Br)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12746727 AZZOVAJDMSIOHX-UHFFFAOYSA-N 497.386 3.731 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1 12759609 ACACZWAVCREXPU-UHFFFAOYSA-N 484.618 3.898 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@H](C)C(=O)NCc1ccco1 12919387 DAIGPGDNQNVSAN-PXAZEXFGSA-N 473.378 3.686 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c2c[nH]c3ccccc23)cc1 12932689 NIHCMWWRFZGFCP-PAUKFODVSA-N 488.588 3.925 0 40 JHAB CCOC(=O)c1cc2cc(C(=O)NCC(=O)Nc3ccc(Br)cc3C)ccc2[nH]1 12933601 IRNGLTQMYZLGRX-UHFFFAOYSA-N 458.312 3.784 0 40 JHAB COc1ccccc1N1CCN(c2nc(CC(C)C)nc3c2nnn3Cc2ccccc2)CC1 13086630 DCHAUJVONBIMJN-UHFFFAOYSA-N 457.582 3.803 0 40 JHAB Cc1ccccc1SCC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 13149835 OJBWWFIWVHGYKS-UHFFFAOYSA-N 476.620 3.752 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c(C)c1 13507250 AFTQTDBVUSOHTK-RUZDIDTESA-N 474.561 3.855 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccnc1 13507358 KDJAIPAVQIGGSF-DEOSSOPVSA-N 460.534 3.546 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Br)C1c3ccccc3C2(CO)c2ccccc21 13590865 FEGIFNLKBFEIIL-YCIYHOANSA-N 460.327 3.992 0 40 JHAB O=C(NCCc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13683139 UNCXNXQCKFKWDS-KRWDZBQOSA-N 455.407 3.894 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(OC)c(OC)c2)cn3C2CC2)CC1 13735699 SDBQGBARVXEJIU-UHFFFAOYSA-N 494.567 3.887 0 40 JHAB Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCCCCC1 14160969 UCUBXBHNTNESKE-UHFFFAOYSA-N 473.595 3.644 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 14328673 WMYIZVTVMQRLLM-UHFFFAOYSA-N 474.561 3.794 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)c3c(C)n(C)c4ccccc34)n2C)S(C)(=O)=O)cc1 15019792 OOWNZVWLHQCAEC-UHFFFAOYSA-N 497.646 3.865 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@H](C)C(=O)N3CCCC3)nc2c1 15221334 PLSFOLMLPFIWOB-CQSZACIVSA-N 461.565 3.740 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)O1 15314420 UBYAACVTDLFQOQ-RPJVVMLMSA-N 460.640 3.819 0 40 JHAB CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c2ccccc2c1=O 15432853 PZXKBYAJZOCBRH-UHFFFAOYSA-N 492.557 3.868 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O 15610463 ZZCOGZDELFRBFO-OAQYLSRUSA-N 450.926 3.889 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCCC4)cc3)CC2)cc1 15614222 LSHVSJYDCLUXBY-UHFFFAOYSA-N 469.651 3.698 0 40 JHAB CC(=O)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 16000411 WEOUERYLKYDZCO-UHFFFAOYSA-N 452.532 3.727 0 40 JHAB CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(I)cn2)cc1 16323245 YUUVTHJYSMOVDB-UHFFFAOYSA-N 469.348 3.876 0 40 JHAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@]23C(=O)N(C)c2ccccc23)cc1OC 16742487 MXZIOXDJMJATAC-LJAQVGFWSA-N 496.519 3.729 0 40 JHAB CSc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(N)c1-c1nc(-c2ccc(C)cc2)no1 16840412 UMWCLXWKOKDHSF-UHFFFAOYSA-N 478.534 3.623 0 40 JHAB Cc1ccccc1Cn1c(=O)n(-c2ccc(CC(=O)NCC(C)C)cc2)c(=O)c2ccccc21 17135914 FPISNXVIDYSYOE-UHFFFAOYSA-N 455.558 3.824 0 40 JHAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2c(F)cccc2Cl)cc1 17315266 DBKCJRYMNUWZHV-UHFFFAOYSA-N 487.944 3.718 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)cc1 18133129 ZMTAPXOMAXMABT-UHFFFAOYSA-N 462.575 3.705 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NC[C@H]3CCCO3)cc2c1 20448252 ZNVJAEFNEUEPHA-GOSISDBHSA-N 474.604 3.952 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2)cc1 20485928 QHFRYXSOAGFFHF-UHFFFAOYSA-N 498.601 3.956 0 40 JHAB CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 21882774 FTARALVXBSDCDE-UHFFFAOYSA-N 496.608 3.528 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N1c2ccccc2C[C@@H]1C 22055971 BQPXRLGVMFDACS-PMACEKPBSA-N 492.645 3.577 0 40 JHAB O=C(CSc1nnc(N2CCN(C(=O)CCc3ccccc3)CC2)s1)Nc1ccccc1 23141673 VRTITFWLLYSSKQ-UHFFFAOYSA-N 467.620 3.550 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)c1 23198337 UZDIORVGFPRTOF-UHFFFAOYSA-N 499.618 3.838 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NCCOC)c(C(=O)NCCSCc2ccc(C)cc2)c1 24749995 PGZSFVCLOGEULU-UHFFFAOYSA-N 493.695 3.747 0 40 JHAB CCCN1C(=O)/C(=c2\sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)c2ccccc21 27061715 ZTOWOVHOJXKINP-FCQUAONHSA-N 496.548 3.571 0 40 JHAB O=C(NCc1ccc(N2CCOCC2)nc1)c1ccccc1SCc1cn2ccccc2n1 28505397 FHHOALHIHBXHNS-UHFFFAOYSA-N 459.575 3.788 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1 31493380 KYGOCNQCDYGHTD-DUXPYHPUSA-N 458.927 3.668 0 40 JHAB Cc1cc(I)ccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1 32521187 JGDJEEYBGAPLBA-UHFFFAOYSA-N 451.289 3.567 0 40 JHAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 32740721 DNCHODYCSVONRF-QGZVFWFLSA-N 450.969 3.815 0 40 JHAB CC1CCN([C@H](CNC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c2cccs2)CC1 32819253 QDCAFQMYZWGAMQ-GOSISDBHSA-N 450.564 3.794 0 40 JHAB CCCn1nc(C(=O)Nc2cc(-c3ccc4c(c3)OCO4)sc2C(=O)OCC)ccc1=O 32842549 WPRQAMCCRKXEAC-UHFFFAOYSA-N 455.492 3.540 0 40 JHAB COC(=O)c1c(C(=O)OC)c(-c2ccc(NS(=O)(=O)c3ccc(C)s3)cc2)n2c1CCC2 32915886 VSHVKEBLSPTTNK-UHFFFAOYSA-N 474.560 3.845 0 40 JHAB O=c1n(-c2cccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c(O)c(O)n1C1CC1 32932365 PUHRCYHXDFIRPI-UHFFFAOYSA-N 489.859 3.858 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 34771843 XJGCWFMBAWCVDB-UHFFFAOYSA-N 498.527 3.971 0 40 JHAB O=C(Cc1cccc(F)c1)NCCN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O 39478175 OPBDKNDRCFRKIH-GZTJUZNOSA-N 463.328 3.983 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(C(=O)N(CCN(C)C)Cc3ccccc3)cs2)c1 40356082 GYNZTTCKOZENPQ-UHFFFAOYSA-N 468.579 3.617 0 40 JHAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 44933526 IDZGKWAKRMSMGR-QFIPXVFZSA-N 477.630 3.993 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 49713921 JBBVYRMDYSDCJB-KANGHSEISA-N 475.854 3.790 0 40 JHAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1)Nc1ccc(Cl)cc1F 51316812 PWSUALFYUFVPLF-UHFFFAOYSA-N 465.844 3.910 0 40 JHAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2ccc(N3CCOCC3)cc2C)CC1 58327064 BLYKAVRNVIAMBQ-FQEVSTJZSA-N 469.605 3.995 0 40 JHAB NC(=O)CC[C@@H]1CCCN(C(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)C1 60373785 IHWGTZZCGONPOX-HNNXBMFYSA-N 459.388 3.631 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(OC)cc3)n(Cc3ccccc3OC)c(=O)c21 64817266 KNSVEUCBEHHHKI-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)nc(O)c2C1 67291350 YPSLEBTUDSDLJU-IBGZPJMESA-N 492.645 3.979 0 40 JHAB C[C@H](c1cccc(S(N)(=O)=O)c1)N(C)CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 72232566 FYGVDHZJKMCNOS-GOSISDBHSA-N 481.622 3.809 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1F 98211389 IJURGVLFICMHQW-UHFFFAOYSA-N 491.523 3.710 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)c1 101231693 QFZLMPBGQWLBQJ-FFJKDALMSA-N 455.510 3.901 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102529609 WUCNTZOCOIZTND-HKLVYVHBSA-N 463.759 3.793 0 40 JHAB CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3C(=O)O)[C@H]2C1=O 102768118 NMPBEPIWKKUHAG-XPWALMASSA-N 458.470 3.835 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1ccccc1 107810235 ZZMIMKJEUPMUEQ-UHFFFAOYSA-N 481.574 3.792 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222946919 BRCJDISOAARKFJ-DEOSSOPVSA-N 497.592 3.574 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222966391 KQDKMJIYERFTDT-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1NC(C)=O 223092857 ZZFCHBNGHPUTJB-UHFFFAOYSA-N 452.945 3.549 0 40 JHAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223194006 QNQULEMFQHFUFZ-CLJLJLNGSA-N 490.677 3.633 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223227559 MGPVRXVPECPXIV-LJQANCHMSA-N 494.057 3.603 0 40 JHAB COc1ccccc1OCCNC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780709 PLZFRLLDLHNGTF-LJQANCHMSA-N 484.574 3.837 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)ccc21 225085291 NSUZBZSHKFWGPO-UHFFFAOYSA-N 497.598 3.926 0 40 JHAB COc1ccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 226010347 QXMQHVJCZPOJDK-UHFFFAOYSA-N 468.575 3.600 0 40 JHAB Cc1cc(Nc2cc([C@@H]3CCCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)C3)nc(C)n2)[nH]n1 257203886 ASBVNLCINYIRFH-MRXNPFEDSA-N 457.579 3.569 0 40 JHAB COc1ccc(C)cc1N([C@H](C)C(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 260743466 INUNJMHTKDMBKT-OAHLLOKOSA-N 492.648 3.941 0 40 JHAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408544244 BREKWCFJRDTQMC-UHFFFAOYSA-N 475.977 3.931 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408648402 YALGLWGHKOCMIF-NXEUSJOTSA-N 478.932 3.834 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)O 408932585 XSNZAUGGYBJOCV-ODLFYWEKSA-N 470.503 3.532 0 40 JHAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCCn1ccnc1C 585273525 SGGJIZBIRKPPPY-MUUNZHRXSA-N 495.620 3.620 0 40 JHAB Cc1nccn1CCC(=O)N1CCC2(CCCCCc3ccccc3OCCN(C)C2=O)CC1 643563230 XSVOXCVJRCTINO-UHFFFAOYSA-N 466.626 3.844 0 40 JHAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3nccnc3N)CC2)C(=O)N1 643579502 CEJSQLIEWFBPDJ-NRFANRHFSA-N 479.625 3.618 0 40 JHAB CC(C)Oc1ccccc1CN1CC[C@H]2[C@H](CC(=O)N3CCC4(CCOC4)CC3)OC[C@H]2C1 1565548196 ZIWXFSDBLKTPLX-OYRHQHFDSA-N 456.627 3.730 0 40 JHAB COCCC(=O)N1Cc2ccccc2N(C(C)=O)CC[C@H]2CCC[C@@H](C1)N2Cc1ccccn1 2037940851 TZNPPMJBEQVGEG-RPBOFIJWSA-N 464.610 3.627 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccc(F)c(F)c3)Cc3ccccc31)N2S(C)(=O)=O 2037949669 NVPSXYGVKGFBMA-RTWAWAEBSA-N 477.577 3.516 0 40 JHAB O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1298495 HKJZSYAARBMADB-UHFFFAOYSA-N 453.589 3.680 0 40 JHAB CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(OC)c(OC)c1 1312056 NNAXGQPHNQZSRX-UHFFFAOYSA-N 470.332 3.998 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1 1321048 YGDOVSRJYGATGX-CYBMUJFWSA-N 456.568 3.660 0 40 JHAB CCOc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1 1376291 AKQOYAAIXVPBGO-VWLOTQADSA-N 475.549 3.718 0 40 JHAB Cc1sc2nc(SCCCC(=O)N3CCOCC3)n(Cc3ccccc3)c(=O)c2c1C 3287922 MCUZGMYJGORINE-UHFFFAOYSA-N 457.621 3.854 0 40 JHAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3343955 GBZJJTAIBLFUQA-GOSISDBHSA-N 454.832 3.814 0 40 JHAB C[C@H]1CCc2sc(C(=O)OCC(=O)Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)cc2C1 3344489 RPPBCUCCVPPFHO-VIFPVBQESA-N 477.391 3.623 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S 3387563 ITEZZKRMAZPRCM-QGZVFWFLSA-N 461.588 3.989 0 40 JHAB CC(C)CNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6015128 IGWROOLBVPXUNU-UHFFFAOYSA-N 467.547 3.518 0 40 JHAB CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c2ccccc2c1=O 8708164 QMRCGCVWTLAGIV-QZTJIDSGSA-N 482.606 3.725 0 40 JHAB COc1ccccc1CCNC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 8724641 LRACNIBKQRFYKQ-UHFFFAOYSA-N 451.596 3.717 0 40 JHAB COc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@H]2c2ccc(SC)cc2)c(OC)cc1Cl 8743335 CMPINHKHDHMGOR-IBGZPJMESA-N 472.958 3.993 0 40 JHAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)N1CCc2ccccc21 8896472 VURBTCAPWWVXDV-KRWDZBQOSA-N 498.630 3.981 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)cc1)OCC3(C)C 8971591 FWOYAZTWHHJFHQ-JOCHJYFZSA-N 465.937 3.919 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)ccc1c23 8979434 DQJDVGUKEMRGNJ-QFIPXVFZSA-N 463.559 3.920 0 40 JHAB COc1ccc2c(CCNC(=O)CSc3nnnn3-c3cc(Cl)ccc3C)c[nH]c2c1 8994302 IGEGJEJNFCVPSQ-UHFFFAOYSA-N 456.959 3.565 0 40 JHAB Cc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9052138 NYDSOCRDAOVVSF-QGZVFWFLSA-N 481.501 3.932 0 40 JHAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 9217697 URHMPJGJHFUQTP-WAIKUNEKSA-N 480.615 3.990 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1ccc2c(c1)OCO2 9233689 GYUKQLAUBCMHEP-OMCISZLKSA-N 477.292 3.558 0 40 JHAB COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1Br 9252594 TWYGSOPPRZLBEB-UXHICEINSA-N 483.366 3.691 0 40 JHAB CCCn1c(NC(=O)CCc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2C)nc2ccccc21 9314956 WQQJDKNJBBOLAB-UHFFFAOYSA-N 496.637 3.935 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2c(C)cc(C)cc2C)C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 9408181 LJFCNIGFXAKNFN-LEWJYISDSA-N 471.648 3.942 0 40 JHAB CC(C)CCn1cnc2c1c(=O)n(Cc1nc(-c3cccs3)no1)c(=O)n2Cc1ccccc1 9466280 IIAGFXPATLPFDI-UHFFFAOYSA-N 476.562 3.614 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)Cc1ccc(C)c(C)c1 9562916 MDMACBIJCIEQBZ-UHFFFAOYSA-N 470.566 3.662 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9589345 OQOWJDGKAIBIDD-IRXDYDNUSA-N 463.625 3.735 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@](C)(CC(C)C)C2=O)cc1 9661736 INFOPUJJSQXKOP-BKMJKUGQSA-N 462.550 3.730 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(=O)(=O)N(C)C)c1 9694866 DOGHBGQONMDFJI-UHFFFAOYSA-N 474.808 3.971 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9796880 IDKKBXPRYWADMD-FQEVSTJZSA-N 455.540 3.869 0 40 JHAB CCN(C(=O)CSc1nc(C)nc2scc(-c3cccs3)c12)[C@H]1CCS(=O)(=O)C1 9882829 PBHQDHHKYZNARQ-ZDUSSCGKSA-N 467.663 3.856 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C#N)cc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9972641 OCBGYRQXKCHDSF-XZOQPEGZSA-N 486.480 3.649 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)c1 10300142 MLGDNBKJTDSZSN-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@@H]1c1cc2c(cc1OC)C[C@@H](C)O2 10355741 HDFLAXTXGIUZTF-MCMMXHMISA-N 454.548 3.910 0 40 JHAB COc1ccc(-c2nc(COC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cs2)cc1 11243148 WQJYEAGRYXVDHU-UHFFFAOYSA-N 472.588 3.963 0 40 JHAB CC(C)c1cccc(C(C)C)c1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11906373 DMXRTMMHUMVEKV-UHFFFAOYSA-N 450.582 3.801 0 40 JHAB C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1cccc2ccccc12 12602476 USHKQCJQPOHSKM-QGZVFWFLSA-N 464.591 3.787 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)CCCC4 12640713 LTPDTUIEYCOWNW-UHFFFAOYSA-N 453.549 3.735 0 40 JHAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc2c(c1)OCCO2 12767837 PALYDMNLUMTCFR-QHCPKHFHSA-N 494.560 3.650 0 40 JHAB CC(C)[C@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)C(=O)NC(N)=O 12801161 WPJMSICVFCUSSK-SFHVURJKSA-N 470.620 3.697 0 40 JHAB O=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 12863818 BXCPOPFVNAWPKB-UHFFFAOYSA-N 461.417 3.892 0 40 JHAB CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12872350 FKDZOTCHRIOYNW-LJQANCHMSA-N 454.564 3.963 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024190 NBUWHRUSLCAHEF-KOSHJBKYSA-N 481.572 3.624 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 13059910 LFNUBOFBQGAUGV-HDICACEKSA-N 454.523 3.659 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C(=O)Nc3ccc(C)cc3)c3ccccc3)CC2)cc1 13117413 SYXGYPKLJGJUOI-SANMLTNESA-N 491.613 3.884 0 40 JHAB CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)n1 13117546 QCYSBVQSPSYIHT-UHFFFAOYSA-N 454.595 3.706 0 40 JHAB CCc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501567 KNIPGAPRZLUPBB-UHFFFAOYSA-N 464.591 3.816 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13502436 VZISRGRVLYWLQX-XMMPIXPASA-N 473.464 3.847 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3OC)CC2)cc1 13505319 NOBDRILTTLQISQ-XMMPIXPASA-N 476.606 3.712 0 40 JHAB NC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 13583890 QHUOPESCTQSGKS-UHFFFAOYSA-N 469.950 3.833 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@@H]1CCCN1c1ncnc2ccccc12 14018596 VMCVOCQFEDDOGB-RUAJRXAUSA-N 491.548 3.590 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1 14271634 OJVPOJZNBTYZGF-AWNIVKPZSA-N 466.607 3.526 0 40 JHAB Cc1ccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 15032025 IGYFRZNMIKEGBJ-LJQANCHMSA-N 450.601 3.584 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1 16033310 PFQMZWZRDAMWDP-HFZDXXHNSA-N 458.470 3.793 0 40 JHAB COc1ccc(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1Cc1ccccc1 16274346 HXVVCUFICMJDAL-UHFFFAOYSA-N 475.364 3.948 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)cc1 16839999 VDNQUALULUKBIR-UHFFFAOYSA-N 472.501 3.998 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16846876 VAXGHCBWXABVFM-UHFFFAOYSA-N 463.531 3.790 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N(C)C[C@@H]3COc4ccccc4O3)CC2)c1C 17793600 YORUDQYTIIJUAN-JOCHJYFZSA-N 486.634 3.619 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 18205797 DESLUJLLHVJIQX-UEQSERJNSA-N 469.472 3.596 0 40 JHAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC[C@H](O)CN4CCOCC4)ccc3c2=O)c1 19912276 ZYMAJQSEPDVQLF-MRXNPFEDSA-N 479.451 3.984 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20009199 AZKQYOLDIHLHFX-DVECYGJZSA-N 482.602 3.779 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 20019166 ZHUQKULJAORJCC-RTBURBONSA-N 468.575 3.991 0 40 JHAB COc1cccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 22233598 CWNNVYCYFHJHAV-UHFFFAOYSA-N 458.511 3.818 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2OC)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697624 DHMOWMPFSBGNOH-AREMUKBSSA-N 481.568 3.568 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)c1nc2ccccc2c(=O)[nH]1 23967830 PZZJZNVOMAOSQB-INIZCTEOSA-N 480.569 3.506 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606791 HCHZCTDRLOKJTK-INIZCTEOSA-N 459.058 3.852 0 40 JHAB COc1cc(C2SCCS2)ccc1OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24785127 VNACUJMDTAOBKT-AWEZNQCLSA-N 459.545 3.861 0 40 JHAB CC(C)CN1CCO[C@H](CNC(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C1 27146740 JJNUAKCOHHUXKY-AHRSHGDUSA-N 453.627 3.928 0 40 JHAB O=C1C[C@]2(CSc3[nH]c(=O)sc3[C@@H]2c2ccccc2O)C(=O)N1c1ccc(Cl)cc1 32594678 AZWGCKMXUDKCTL-HRAATJIYSA-N 458.948 3.983 0 40 JHAB COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccccc3F)CC1)oc1ccccc12 34856315 HULGQRBDDLFKTR-UHFFFAOYSA-N 497.548 3.679 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 40160228 JOPDRCSPCJGRTL-AWEZNQCLSA-N 456.520 3.565 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 44849516 ZLFGTGRSJWPPJT-HOYKHHGWSA-N 466.559 3.670 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44872611 NCFUUPJGOUILDW-XMMPIXPASA-N 457.640 3.760 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(SCc3ccccc3)s2)cc1 49597268 BEPMORKGLNSOFS-SFHVURJKSA-N 490.632 3.631 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NCc3ccccc3Cl)nc3[nH]ncc3c2=O)cc1 51316543 UICKAOFQECQOID-UHFFFAOYSA-N 469.954 3.569 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57642995 PXDIJPCHDOIFJM-DEOSSOPVSA-N 488.592 3.603 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 59475288 YPCAGDMYNIDLOD-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1oc(C(=O)N2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCC1 62640136 NRVITTPLTOWEJE-MOPGFXCFSA-N 495.642 3.767 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 67219210 QGRUFBQUQUZNGG-UHFFFAOYSA-N 476.880 3.514 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc(O)c2C1 67291383 SEYCCOHWQUFUHU-UHFFFAOYSA-N 478.574 3.683 0 40 JHAB COc1ccc(-c2noc(Cn3ccn4nc(-c5ccc(Cl)cc5)cc4c3=O)n2)cc1OC 72333361 RQFNEAVPHPUVGU-UHFFFAOYSA-N 463.881 3.932 0 40 JHAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 95482543 DCGRARIXPPEBOK-UHFFFAOYSA-N 450.004 3.871 0 40 JHAB COC(=O)COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)ccc1OC 96116807 XECVPFSJDSCIBF-YWZLYKJASA-N 475.567 3.753 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccccc3OCC)C2=O)cc1OC 96593054 JHRBDKRPBWKWPK-RCCKNPSSSA-N 470.547 3.959 0 40 JHAB O=C1[C@@H]2CCC[C@@H]1CC(C(=O)N1CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC1)C2 103020449 KQXWPKZYMXXIHL-ZIAGYGMSSA-N 492.947 3.587 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCC(=O)NCc1ccco1 199430553 QIOFYAAEJMEGBX-UHFFFAOYSA-N 451.479 3.584 0 40 JHAB O=c1/c(=C/c2ccc(N3CCOCC3)o2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 211062150 WIJBUINYMUKITI-UXAZKMGBSA-N 495.604 3.748 0 40 JHAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222541168 KUGFSLJMQXSYQX-SFHVURJKSA-N 487.025 3.907 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)c3cccc(OC)c3)C2)cc1Cl 222606264 KHOISRRWZSFVMS-MRXNPFEDSA-N 466.987 3.811 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c2ccccc12 222616766 RARDHUVXHVOICV-UHFFFAOYSA-N 474.966 3.964 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O 223155968 CFPMHRZUPNLTSE-IFXJQAMLSA-N 454.976 3.779 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1C 223495330 JZEYUVCXWXMDHY-NRFANRHFSA-N 450.626 3.598 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1 223592300 XCMHVHXIEZYUAG-UHFFFAOYSA-N 466.481 3.820 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223688815 FPSNQAJMJZMGTA-QHCPKHFHSA-N 487.666 3.526 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1OC 223933124 BOOHMXANJTVRCS-MRXNPFEDSA-N 463.372 3.780 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 223984132 LYLXDXDOOPNYFE-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccccc1Cl 224102013 ZMMDXVVETBKJJL-UHFFFAOYSA-N 450.988 3.878 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224243394 IBTDCZNOSOWALA-DEOSSOPVSA-N 495.645 3.858 0 40 JHAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)s1 224346372 XFXIDMXORHBSDH-QGZVFWFLSA-N 476.605 3.554 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2 224352116 FPQWXQLNTJTUAG-UHFFFAOYSA-N 487.347 3.544 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224781755 HSNQMHHXZOTBLR-UHFFFAOYSA-N 482.558 3.848 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224905374 WUFAPHUXSZKLJG-LZQZEXGQSA-N 494.419 3.578 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1c(Cl)cccc1Cl)S(C)(=O)=O 224928288 JLNIABLUKPRZGV-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCC1(c2ccccc2)CCOCC1 224997259 YNGUBYUURXRJGN-UHFFFAOYSA-N 464.587 3.747 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)ccc21 225089222 QNZYYGVJUBIAKC-UHFFFAOYSA-N 474.391 3.794 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225173769 CZFJEVUJNFUYLT-NRFANRHFSA-N 494.057 3.748 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225179246 FRKATYVBPSVIFG-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225275235 XZVBYPMMTFZPEN-QFIPXVFZSA-N 467.541 3.536 0 40 JHAB CC(C)Oc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225548373 INJBWEJKDMDBHV-GOSISDBHSA-N 450.988 3.844 0 40 JHAB CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@H]3CCCO3)n2)CC1 225908104 OIPFYXUSQNENIK-JOCHJYFZSA-N 495.697 3.505 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260764598 UQWRMGUAFPIETL-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)OC(C)C 408601627 KZHSVAGGTKGFOV-NDENLUEZSA-N 484.530 3.701 0 40 JHAB O=C(O)CC[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2I)CC1 408610762 SBTOWWQFNAYCAU-IBGZPJMESA-N 496.320 3.794 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1 408616157 WPWZBPVHTNWKNW-GOSISDBHSA-N 461.493 3.756 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408647755 XJNRGPVTRVOPLY-LPTQZCDUSA-N 464.905 3.754 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 408648483 YMCKXMAREJCGJK-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(Br)cc2)cc1 409083878 LSZDYUYWWPMDKM-UHFFFAOYSA-N 488.407 3.660 0 40 JHAB CCOc1ccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)cc1 643572094 ZPJRRXWEJBNVJE-UHFFFAOYSA-N 454.567 3.784 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccccc3OC)ccc21 643583866 DOUMYDBRKXXYFO-UHFFFAOYSA-N 453.583 3.658 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cscn2)CN(C)C(=O)c2ccccc2OCC1 2037988880 MKACQYLNZOPYQM-RUZDIDTESA-N 470.639 3.661 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1OC 903580 TXTCHDIEGMDUMI-NRFANRHFSA-N 476.581 3.528 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)o1 1329779 VEJQQXZDGOQNRV-UHFFFAOYSA-N 452.945 3.801 0 40 JHAB O=C(C1CCCC1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1 1355299 HQNMEIMPBQXEHK-UHFFFAOYSA-N 475.380 3.766 0 40 JHAB Cc1cccc(C)c1NC(=O)[C@H](NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1 2025326 ZXZVHPMHBVXBMC-WZONZLPQSA-N 455.514 3.784 0 40 JHAB O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(OCc2ccccc2)cc1 3286348 KYSWYVJFPLYHTG-UHFFFAOYSA-N 457.486 3.617 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 3340123 DAAZIUYKMKCUBM-UHFFFAOYSA-N 490.990 3.944 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)c1ccc2[nH]cnc2c1 3425835 WGAZYBGNEGQFMT-RQZCQDPDSA-N 458.446 3.631 0 40 JHAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O 3563492 RFPXKMFKHICOGW-GOSISDBHSA-N 470.245 3.874 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(CCCO)nn32)c(OC)c1 8437203 ZREZLSYLMBGHIQ-QFIPXVFZSA-N 483.956 3.801 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)s2)cs1 8922798 UAOZMQAEUQTXFC-UHFFFAOYSA-N 484.632 3.969 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1 8995114 CRWLNFVEIOKNFV-AREMUKBSSA-N 480.609 3.774 0 40 JHAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1cc(Br)ccc1O 9096077 MWFBGGGUTZGPPX-UHFFFAOYSA-N 454.375 3.929 0 40 JHAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9127918 PPJRVGKLTDTLKJ-UHFFFAOYSA-N 480.446 3.573 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(-n2ccnc2)cc1 9201319 HQESUCFBULBUPQ-IBGZPJMESA-N 460.559 3.842 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl 9284136 YPNWJAOAVSOTJB-UHFFFAOYSA-N 463.987 3.582 0 40 JHAB O=C(COc1ccccc1Cl)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 9291261 XUJYQRARTMLYKX-MRXNPFEDSA-N 472.788 3.697 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCCOc2ccccc2)n1C 9302487 XEVAHFDJYUFBJR-FQEVSTJZSA-N 454.552 3.842 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2Cl)n1C 9302516 DFVJKVNEOOPVPJ-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4oc5ccccc5c4C)CC3)cc21 9550296 MDDDJOBWOJFAHL-UHFFFAOYSA-N 477.492 3.876 0 40 JHAB COc1cccc([C@@H]2CC(c3cn(-c4ccccc4)nc3-c3ccccc3)=NN2C(=O)CNCCO)c1 9579601 AQVRRWJXPNTSNC-MHZLTWQESA-N 495.583 3.808 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)c1ccc3c(c1)CCC(=O)N3)CC2 9606151 MWNAOSKDGQUNAQ-AREMUKBSSA-N 478.570 3.925 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccc(/C=C/c2ccccn2)c1 9634343 DHWOQAHWOOCIIP-BQYQJAHWSA-N 469.588 3.516 0 40 JHAB CCn1c(SCCCOc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9645383 LPXAFCUFWZIIHD-UHFFFAOYSA-N 479.599 3.777 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(N[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 9662193 BKBGHVFOSLKYEO-OAQYLSRUSA-N 485.949 3.893 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)n1 9726084 CRXADSVZGFZKSL-KRWDZBQOSA-N 480.956 3.755 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)NCc1ccco1 9986133 RLHJYUSHXGQODX-UHFFFAOYSA-N 482.602 3.930 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cs1 10755334 OLQFNHYDWQIYOT-UHFFFAOYSA-N 471.560 3.507 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1 11548964 ZVRSBTQJYFLRPN-JOCHJYFZSA-N 476.570 3.607 0 40 JHAB CC[C@@H](Sc1nnc2n(CCCOC)c(=O)c3ccccc3n12)C(=O)Nc1ccc(F)cc1 12046860 GJJYZENJXRFUQH-LJQANCHMSA-N 469.542 3.729 0 40 JHAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12376310 NDNCVZZASVLHQA-UHFFFAOYSA-N 477.586 3.696 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](CC(C)C)C(=O)NC(C)(C)C)n2)o1 12476710 JKBUJGXAVNUKEV-LJQANCHMSA-N 470.549 3.743 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)ccc1C 12521186 DNFNFQDJGDXSOA-UHFFFAOYSA-N 468.531 3.506 0 40 JHAB Cn1c(=O)c2ccccc2n2c(COc3ccc(Br)cc3Br)nnc12 12587984 UCTGYCVFJWJPSJ-UHFFFAOYSA-N 464.117 3.685 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 12619123 DAXSQYZZJGYALY-UHFFFAOYSA-N 478.680 3.977 0 40 JHAB Cc1ccc(-c2cnc(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 12628177 QRVIVAUTOKZQKN-GHTZIAJQSA-N 469.632 3.974 0 40 JHAB CC(C)(C)c1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 12844902 PORUAEIZEBENKJ-BXKMTCNYSA-N 462.493 3.792 0 40 JHAB CC1=CC2=NC(=O)C[C@@](C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(Cl)cc3)N2C=C1 12880234 HJDJBWRSFWFPMA-VWLOTQADSA-N 468.985 3.591 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)N4CCCCC4)CC3)c2)cc1 13097285 CQGFCHNSFUADSH-UHFFFAOYSA-N 483.634 3.685 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CC2(C(=O)O)CCCCC2)c1 13469847 PZPJJIJTYSKOEQ-UHFFFAOYSA-N 462.524 3.565 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1 13501519 WZWQBTVPWMQXCM-AREMUKBSSA-N 492.551 3.785 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)no1 13502514 KWSYWMIXNHQMRQ-GJZUVCINSA-N 496.608 3.900 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)N2CC(O)=Nc3ccccc32)cc1 13551295 PRHVHHIEYZAWAY-HSZRJFAPSA-N 472.545 3.783 0 40 JHAB O=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)NCc1ccc2c(c1)OCO2 13578773 LOWNHYZBPWRVQB-UHFFFAOYSA-N 464.499 3.774 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)nc3c(sc(=S)n3Cc3ccco3)c2=O)c(OC)c1 13592824 HHPOZWOHEBXEQF-UHFFFAOYSA-N 472.548 3.595 0 40 JHAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCN(CCOc2ccc(Cl)cc2)CC1 14017445 OGVPRSWRMSISPD-UHFFFAOYSA-N 468.985 3.921 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 14108377 YMQIQAHTXXWIOF-OWJWWREXSA-N 480.615 3.847 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)C1=O 14199555 DYKPBNINWXTVJZ-SANMLTNESA-N 493.947 3.738 0 40 JHAB COCCn1c(-c2ccncc2)nn(CN2CCC[C@@H]2c2ccc(OC)cc2OC)c1=S 14238736 DGYVXGRXRXKIHP-HXUWFJFHSA-N 455.584 3.934 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1 14276943 VOYQIBJXAJNVMD-UHFFFAOYSA-N 475.014 3.923 0 40 JHAB CC(C)(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 14675373 LAJDQDNBIMWRIM-UHFFFAOYSA-N 485.908 3.644 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 15229739 AVKWJVNSLPUXOM-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(I)cc2)C1 19857835 YUYUUCSAIDUREX-INIZCTEOSA-N 498.386 3.780 0 40 JHAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2)N1CCCN1CCOCC1 19882254 AMOJYTSMDYBUGJ-NRFANRHFSA-N 483.362 3.823 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)Cc2ccccc2)cc1OC 20011249 AYCIPIGFBGXTGN-UHFFFAOYSA-N 476.501 3.812 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCCCCC1 20458282 MBTPTORCIHYMLZ-UHFFFAOYSA-N 452.580 3.675 0 40 JHAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20484636 LDTGHRLXWGLCRO-UHFFFAOYSA-N 452.979 3.770 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 20489278 JSYDSRKVBIKMCS-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 20722242 REZJZHQGFAWICV-LJQANCHMSA-N 464.008 3.988 0 40 JHAB COc1c2c(cc3c1[C@H](c1c(O)[nH]c(=S)n(-c4c(C)cc(C)cc4C)c1=O)N(C)CC3)OCO2 20757108 BTQZGEFSBHQAAR-HXUWFJFHSA-N 481.574 3.841 0 40 JHAB biogenic COCCCn1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 21398848 ZQFFILINULYLNI-BTVKBFDZSA-N 498.649 3.708 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1 22185260 SCVJYOMSTFWWAJ-LJQANCHMSA-N 454.596 3.695 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 22274694 UMWLFQLMDPLYOD-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C 22467329 RLUNWWRJJOVMRG-AWEZNQCLSA-N 490.559 3.709 0 40 JHAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)c1ccc(F)cc1 22537451 ITTIIHTVENDMES-HNNXBMFYSA-N 454.951 3.910 0 40 JHAB Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(Cc3ccccc3)CC2)cc1 22929406 NGVLSUGDMSZXOD-RUZDIDTESA-N 460.532 3.907 0 40 JHAB O=C(Nc1snnc1C(=O)N1CCC(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1 25184131 YHEWBEOYUWIMCX-UHFFFAOYSA-N 490.633 3.987 0 40 JHAB O=C(c1ccc(COc2ccc(F)cc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 28631928 BEKUMFOMTDAHBJ-UHFFFAOYSA-N 454.523 3.551 0 40 JHAB CNC(=O)C1CCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccc(OC)cc2)CC1 29161791 GJPPLTMAUQILGY-HHHXNRCGSA-N 484.600 3.984 0 40 JHAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2CCc2ccccc21 31643160 ILMAQXRKDOXMPN-HHHXNRCGSA-N 453.498 3.680 0 40 JHAB CC(C)c1nc2oc3c(=O)n(CC(=O)Nc4nccs4)cnc3c2c2c1COC(C)(C)C2 31817742 JAGVSXMTQQUKHT-UHFFFAOYSA-N 453.524 3.608 0 40 JHAB CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 32744582 PLOWROZFXOFXSX-UHFFFAOYSA-N 482.581 3.959 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4CCCN4c4ccccc43)CC2)cc1 32915534 HICRXNLHIHZWMC-FQEVSTJZSA-N 469.607 3.502 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(CN2CCN(C)CC2)cc1 32915601 NUTZIUVWIKWUMC-UHFFFAOYSA-N 456.594 3.818 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 32976433 HRYJRUNWXNSMLM-UHFFFAOYSA-N 452.580 3.917 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)c1 33331765 IYVQZFUHARPAEH-UHFFFAOYSA-N 478.574 3.648 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 33707611 WNDGMBWAQXRUQZ-INIZCTEOSA-N 453.568 3.662 0 40 JHAB COc1ccc(CN2C(=O)/C(=C/N/N=c3/sc4ccccc4n3C)c3ccccc3C2=O)cc1 33958719 KYHFKMQRIGFTBD-QFXZMYIQSA-N 470.554 3.877 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 35375610 RBIAMICMBOBXAV-APSVEGKFSA-N 476.536 3.644 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 36403742 SNGBKQHKTBXAGR-UHFFFAOYSA-N 496.338 3.957 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3cc(-c4ccccc4)nn3[C@H]3CCS(=O)(=O)C3)no2)cc1 41155076 HEGSLTRWMNNYQF-SFHVURJKSA-N 478.530 3.826 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(Cl)c1 57503912 SEGXSPRCWSYJDC-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCC(NC(=O)c2ccc[nH]2)CC1 58173462 ZMNAKCMJOAOIPJ-LBPRGKRZSA-N 454.752 3.619 0 40 JHAB NC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4F)s3)CC2)cc1 62563959 SQFHSTHVQNMRDY-UHFFFAOYSA-N 474.583 3.551 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3c(C)cccc3C)Oc3ccccc32)cc1 64986236 DTMQYHANOAERES-QFIPXVFZSA-N 452.532 3.907 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67689576 SNWKCKFRCPKVHF-AREMUKBSSA-N 493.604 3.830 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC(Nc2ccccc2Cl)CC1 71851731 NDLJAHAQCAYWDP-IBGZPJMESA-N 478.014 3.514 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)ccc4n3C)cc2)C1 100843433 BWOLRPDUPXKDDP-PAUVNJBASA-N 461.584 3.787 0 40 JHAB COc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)ccc1OCc1ccccc1Cl 105740393 KIRGIHIYFBCPCV-OQQHTXQFSA-N 457.979 3.902 0 40 JHAB Oc1nnc(-c2ccc(Cl)cc2)c2c1Nc1nnnn1[C@@H]2c1cccc(Br)c1 112000051 JXAHVJJJGLIDPP-MRXNPFEDSA-N 456.691 3.946 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 113948930 IUYLYVJZFDEUDQ-MRXNPFEDSA-N 450.988 3.768 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)s2)cc1 222636304 BGTHIAZDDYFZKT-UHFFFAOYSA-N 456.593 3.694 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223241747 VUTTWTBUOFDRGN-NRFANRHFSA-N 491.629 3.622 0 40 JHAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223652446 BWDHILXHQIJRGE-SFHVURJKSA-N 462.612 3.651 0 40 JHAB CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223956799 KHLLZUVJMHPNSQ-SFHVURJKSA-N 469.003 3.705 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 224052020 UXSAOVDTBLGUGC-GOSISDBHSA-N 450.988 3.553 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 225400826 JYEUZQNRWBFCTI-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226045859 DBZXEVLNVVXVBS-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3C(=O)c3ccccc3OCC(=O)O)O[C@@H]21 257290834 QENBATSRAQEYFF-KSPVPNAGSA-N 467.518 3.691 0 40 JHAB Cc1noc(C)c1COc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 257307859 TUKKHBVWSNYICT-NDEPHWFRSA-N 476.621 3.629 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 260926917 VRMVEEZMFDRHIR-PMACEKPBSA-N 491.629 3.704 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 260972073 MTCNGZGOYUFNAX-GCJKJVERSA-N 494.057 3.828 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1 408660906 MAALONNMEWLRKM-FHRSFGDESA-N 496.563 3.765 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccccc2)cc1OC 409075301 YOUWSAZYHRGMAI-UHFFFAOYSA-N 476.501 3.812 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3ccc(OCCN4CCCCC4)cc3)C2)cc1 585274174 XCSLYXQBMFKKLD-HHHXNRCGSA-N 454.611 3.502 0 40 JHAB CC(C)c1nc2ccccc2n1CCCC(=O)NC[C@]1(O)CCCN(c2ccc(F)cn2)C1 2037880225 VBXNJNURKGHWHT-RUZDIDTESA-N 453.562 3.622 0 40 JHAB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 633806 PFPIMAXBXFOOFF-UHFFFAOYSA-N 473.602 3.988 0 40 JHAB COC(=O)c1cccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(CCc3ccccc3)C2=O)c1 1785662 XLCBXVXIHSJBMD-UHFFFAOYSA-N 488.569 3.907 0 40 JHAB CN(C)S(=O)(=O)c1ccc(CCCCCCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 1868308 MYWUZGGVQLDWGC-UHFFFAOYSA-N 452.642 3.533 0 40 JHAB O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1cccs1 2078627 VOCKBALLIKOIOJ-UHFFFAOYSA-N 458.384 3.631 0 40 JHAB COC(=O)[C@@H](C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2314646 CLHYBQBWHQNJNM-CYBMUJFWSA-N 484.603 3.908 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1 3338242 LNKXRBPPIMUWAY-UHFFFAOYSA-N 453.882 3.979 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1 3349346 NILOJIDROPLNMB-UHFFFAOYSA-N 472.453 3.849 0 40 JHAB O=C(COC(=O)CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl 3374327 WFTXZUGYISPDJR-MRXNPFEDSA-N 467.330 3.540 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(OC)cc3)o2)cc1 8923385 XHDOOORSGYFFEK-LJQANCHMSA-N 484.578 3.875 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1 9132487 CKEFPKGYGRYLQB-KRWDZBQOSA-N 465.531 3.521 0 40 JHAB COc1cccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)c1 9187188 REDWEQKWIVFIBS-GJZUVCINSA-N 458.470 3.793 0 40 JHAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1cnc2onc(C(C)C)c2c1 9255992 NMKKESXJEXXBPD-UHFFFAOYSA-N 461.496 3.700 0 40 JHAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n1Cc1ccccc1)N(C)C 9375810 DSXZMQGNVCMOPM-OAQYLSRUSA-N 480.638 3.772 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c1 9499085 FSOABMNTEVHCLM-NEKDWFFYSA-N 487.556 3.988 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9515989 SBAKVTURQOQPLE-QFIPXVFZSA-N 497.548 3.878 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)OCC(=O)N1CCc2ccccc21 9583088 KSZXNKMTJRGTOH-UHFFFAOYSA-N 474.542 3.811 0 40 JHAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9608904 WMVDNFAAGFYVBD-UHFFFAOYSA-N 460.559 3.760 0 40 JHAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9666283 LNIQHOUJUKDMAN-QGZVFWFLSA-N 478.596 3.733 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)C1=O 9789287 TVSDGVDZQRPJLW-AMGIVPHBSA-N 486.528 3.823 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccncc4)n3C)[C@@H](c3ccco3)C2)cc1 9793744 YKMPBRIMFXYUSD-HXUWFJFHSA-N 474.546 3.949 0 40 JHAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9829739 WXIVUDWJIULPQE-UHFFFAOYSA-N 495.582 3.860 0 40 JHAB Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)c1 9883139 UXEORLKAKTUMPU-UHFFFAOYSA-N 476.485 3.845 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc(OC)c1OC 10004062 MWNOQZGTYJCMCD-UHFFFAOYSA-N 498.590 3.622 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c(C)c1 10104957 BQWHEGLOJBHMBB-UHFFFAOYSA-N 467.932 3.896 0 40 JHAB O=C(OCC(=O)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1 10211699 PIEVISVFVWBMIK-UHFFFAOYSA-N 494.569 3.846 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCC3)ccc2Cl)C[C@@H](C)O1 10221537 OVCNQULJJOIIQS-QZTJIDSGSA-N 477.026 3.990 0 40 JHAB Cc1ccc(C)c(N2C(=O)N(Cc3ccc(Br)cc3F)[C@H]3CS(=O)(=O)C[C@H]32)c1 10272797 WZMBQDKUTLLJCY-RBUKOAKNSA-N 467.360 3.813 0 40 JHAB CC(C)[C@H](NC(=O)NCC(=O)Nc1ccccc1Br)c1ccc2c(c1)OCCO2 10464493 BROHNYYIBTWHOV-FQEVSTJZSA-N 462.344 3.855 0 40 JHAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 11327932 KMAAMJICYGDQIR-UHFFFAOYSA-N 461.490 3.976 0 40 JHAB O=C(OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1cnn(Cc2ccccc2Cl)c1 11699064 KVISAZWFQDEFPE-UHFFFAOYSA-N 480.952 3.619 0 40 JHAB COc1cc(NC(=O)[C@H](NC(=O)c2ccc(Br)cc2)C(C)C)ccc1N1CCCC1=O 11753167 FTQBOVAQVPFYTG-OAQYLSRUSA-N 488.382 3.978 0 40 JHAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccc(OCc4ccccc4)c(OC)c3)ccc21 12569162 DODHTFOLKRNIJK-UHFFFAOYSA-N 473.529 3.570 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)NCCNc1ccccn1 12605403 FZBBVNUFCVEBQV-UHFFFAOYSA-N 479.389 3.960 0 40 JHAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)nn1-c1ccccc1F 12774714 KOGNYCKXKBSJCJ-UHFFFAOYSA-N 463.296 3.698 0 40 JHAB NC(=O)c1c(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)sc2c1CCCC2 12790403 XYBRDTJUAVXFRW-UHFFFAOYSA-N 463.559 3.673 0 40 JHAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC 12862305 SGGYYSCWAPCMGF-NOOLENRPSA-N 468.594 3.697 0 40 JHAB biogenic COc1ccccc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C 12888240 JCJBYPGMUMURFM-UNIVCBNLSA-N 495.645 3.891 0 40 JHAB biogenic Cc1ccc(N2C(=O)CC[C@H](C(=O)OCCn3nc4ccccn4c3=O)[C@H]2c2cccs2)cc1 12918882 SPJUDBRWXIVXAB-CVDCTZTESA-N 476.558 3.594 0 40 JHAB CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13084917 ROVAUGCVGPOWDG-JOCHJYFZSA-N 456.974 3.508 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCOc1ccc(C)cc1 13112362 QLLKLARXBDSHDN-UHFFFAOYSA-N 466.559 3.564 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1nn(C)c(=O)c3ccccc13)CC2 13119917 COGKEUGSPQPINP-QHCPKHFHSA-N 461.543 3.800 0 40 JHAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2n1 13150514 DIFBICACKKGCIU-HNNXBMFYSA-N 456.593 3.842 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OCC)cc1)CCC3 15184575 MFAAFRRTHLADKC-CYBMUJFWSA-N 486.619 3.661 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1C(=O)N1CCOCC1 15319283 GOTHLBIZTQYWGH-OSPHWJPCSA-N 485.631 3.588 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1C 15513733 WWIRXJXLFFWVAB-SFHVURJKSA-N 474.579 3.683 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16012827 RPUXJFZEEZEZIQ-KSYXXAMZSA-N 451.954 3.533 0 40 JHAB CCOC(=O)COc1ccccc1C1=C(C(=O)OC)C(C)=N[C@H]2S/C(=C\c3cccs3)C(=O)N12 16682851 GRPQOUKSUVKQJQ-IDJAJCJQSA-N 498.582 3.949 0 40 JHAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccn1 16756029 XEYLASRJWKFLFF-UHFFFAOYSA-N 462.379 3.822 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 19236457 KIGYBWCUEDDCMN-RUZDIDTESA-N 484.560 3.854 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C(C)(C)C 19526609 DOXYUEBLCAEXBG-HSZRJFAPSA-N 476.581 3.898 0 40 JHAB NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)n1C[C@H]1CCCO1 19897559 KWAPUPHCGPACOO-OAHLLOKOSA-N 453.593 3.837 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)Cc2ccccc2)cc1 20011126 WMWOANAWBGNXMC-UHFFFAOYSA-N 464.465 3.942 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1OC 20017237 KTVFDTHWXCNAEV-CYBMUJFWSA-N 490.475 3.901 0 40 JHAB Cn1c(CN2CCN(c3ccccc3NC(=O)COc3ccccc3)CC2)nc2ccccc21 20428258 HDNHSZOCGQYCSZ-UHFFFAOYSA-N 455.562 3.913 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20481309 ICHGDVWDPMDLHB-UHFFFAOYSA-N 468.575 3.778 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12 20675412 UDKBLNLGECMRIC-SFTDATJTSA-N 467.522 3.675 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)/C=C/c1ccccc1)Nc1cccc(C(=O)NC2CC2)c1 22134570 LRFHTZMABSCCSP-FYWRMAATSA-N 479.558 3.613 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233450 HISJAERFZGBYQZ-UHFFFAOYSA-N 486.565 3.538 0 40 JHAB O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605292 PQVZTMMQGSOKFJ-UHFFFAOYSA-N 459.575 3.637 0 40 JHAB COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)c1 23157917 FUPTTWWZXCHQSM-FQEVSTJZSA-N 453.543 3.864 0 40 JHAB CC(C)(C)c1cc(CCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(C(C)(C)C)c1O 23701152 JASQLEVJTGXELX-UHFFFAOYSA-N 457.659 3.686 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCc1csc(N(C(C)=O)c3ccccc3)n1)C2=O 23873324 TXXNDIIUGZNLCL-UHFFFAOYSA-N 484.578 3.762 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c(OC)cc1Cl 24610102 DSSGZBQMGAPEIR-UHFFFAOYSA-N 470.950 3.677 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N(C)Cc1ccccc1 24858649 PGFYYOYZEPSLOP-UHFFFAOYSA-N 482.558 3.930 0 40 JHAB CCc1nn2c(=O)cc(COC(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)nc2s1 25065455 GSJZRVSRHBSMTD-UHFFFAOYSA-N 482.587 3.636 0 40 JHAB COc1ccc(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)cc1S(=O)(=O)N(C)C 25521277 NBGUKPJGMXPORD-UHFFFAOYSA-N 481.618 3.604 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109755 TXYRECWNMJQAIB-OAHLLOKOSA-N 485.389 3.580 0 40 JHAB COC(=O)c1ccccc1Nc1nnc(SCc2ccc(OC)cc2)n(-n2cccc2)c1=O 28534907 AFPSWGADESENJM-UHFFFAOYSA-N 463.519 3.582 0 40 JHAB COCCn1c(-c2ccc(OCc3ccc(F)cc3)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C 32668288 PKIWSVUMTJNBEQ-UHFFFAOYSA-N 496.539 3.582 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)NCc1nnc2ccccn12 32716845 SFQZFUQRMKZHCL-UHFFFAOYSA-N 459.510 3.525 0 40 JHAB COc1cccc(C(=O)N2CCN(C(=O)Cc3csc(-c4ccccc4Cl)n3)CC2)c1 32764728 QWQCEEUKBWQVHP-UHFFFAOYSA-N 455.967 3.999 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1 32809592 MNXRJUKWVIIENB-UHFFFAOYSA-N 479.484 3.713 0 40 JHAB O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1cnc2ccccn2c1=O 32900508 GZKNHEBTBQVJKJ-UHFFFAOYSA-N 453.380 3.957 0 40 JHAB NC(=O)C1CCN(CCCCNc2nc(CN3CCCCC3)nc3sc4c(c23)CCCC4)CC1 32916223 USUMZHDJPYNNHN-UHFFFAOYSA-N 484.714 3.945 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(F)c4)c([N+](=O)[O-])c3)C2=O)o1 33914270 CQLLRKATOVGHLP-ZDLGFXPLSA-N 495.419 3.785 0 40 JHAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@@H]3Oc4ccccc4O[C@H]3C)nc12 36716080 LJTUUHXWIWDXTR-PGRDOPGGSA-N 467.591 3.807 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1F 38757251 ZZZHVWFVHCTJNY-UHFFFAOYSA-N 489.956 3.962 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCCCC2)cc1 44939291 QDSJWVXCDWSMCW-UHFFFAOYSA-N 457.596 3.718 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)[nH]c1=O 45900336 BPVZSYACZIGDOH-VIFPVBQESA-N 495.458 3.856 0 40 JHAB CCc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)c1 57503616 QBWXRMZLQPLGKO-UHFFFAOYSA-N 454.490 3.723 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3ccccc3OC)c(=O)c21 64817258 JMQMGYLRKMEINV-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 67218140 IFZFWHFHPZVJES-UHFFFAOYSA-N 483.933 3.683 0 40 JHAB Cc1ccc2c(c1)N(C(=O)CSc1nc3cc(C)[nH]c3c(=O)n1-c1ccc(F)cc1)CCO2 67237460 HOTNWZAYSQYEMF-UHFFFAOYSA-N 464.522 3.987 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(Cl)c3C)c2C)c1 71327347 SCKKBUCNCFDVOZ-UHFFFAOYSA-N 455.902 3.616 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1OC 95232855 HZXFRMYQZWHBBQ-HHHXNRCGSA-N 484.604 3.646 0 40 JHAB COc1cc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc(OC)c1OC 98212907 LZDLVRJGOXCKPM-UHFFFAOYSA-N 454.502 3.640 0 40 JHAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1oc2ccccc2c(=O)c1-c1ccccc1 101008029 VFCBFBVKIPFJFP-UHFFFAOYSA-N 497.551 3.945 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1 102361746 NFVYQUJFPCDPNX-HVRNZWLGSA-N 478.545 3.761 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSc1ccc(Cl)cc1 222584743 DHYGUZQUOKMODX-LJQANCHMSA-N 457.017 3.802 0 40 JHAB COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c2ccccc2O1 222875415 LJXOZYXXRXFBQF-DEOSSOPVSA-N 494.569 3.696 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222985474 WWLCBJGDDNMWAA-NRFANRHFSA-N 487.666 3.910 0 40 JHAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)cc1OCC 223408688 YYRGOPYCFDSFFA-JOCHJYFZSA-N 456.583 3.979 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 223695560 UDUMVRJROSUJQR-UHFFFAOYSA-N 483.428 3.708 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2cccnc2)c1C 223713689 OPKRUCPMHZYNEZ-ZEQRLZLVSA-N 463.607 3.869 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(OC)c1 225739129 HWXOOXIOENFWAV-UHFFFAOYSA-N 456.545 3.929 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)s1 225809701 SXGVUPNKNBFFGF-UHFFFAOYSA-N 499.618 3.916 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226011825 QXOCAEJTXJJWDR-CALCHBBNSA-N 468.627 3.774 0 40 JHAB CC(=O)Nc1cc(C(=O)N2CCC3(CC2)CO[C@@H]2c4cccc(O)c4OC(C)(C)[C@H]2C3)ccn1 257268447 MLSGCTQCWGNWJC-SIKLNZKXSA-N 465.550 3.917 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 260716994 FETAPPQABJIZNA-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260911415 FSJVOCJGZPULIX-GOSISDBHSA-N 494.057 3.746 0 40 JHAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409055747 PQKXDIPKVMKYAB-VTPLCQIWSA-O 497.344 3.613 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O 409150314 AYVRKZLBZUANBX-JYRVWZFOSA-N 468.272 3.868 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCCN(C)CC3)ccc21 643576362 YZCJIQYYQNRDQQ-UHFFFAOYSA-N 484.685 3.762 0 40 JHAB CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCN(C)CC3)cc2Cc2cccc(c2)C1 643579642 GEXJISSCBCUPSF-UHFFFAOYSA-N 479.665 3.922 0 40 JHAB O=C(CO)N1CCOC[C@@H](Cc2ccnc(Nc3ncc(-c4cccc(Cl)c4)s3)c2)C1 2037853941 GSEXHMUSFTYQMH-INIZCTEOSA-N 458.971 3.612 0 40 JHAB CC[C@@H](O)CC(=O)OCCCCOC(=O)COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 2060990571 KJBXPAJUTNMGBK-LAUBAEHRSA-N 460.523 3.523 0 40 JHAB CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)Nc3ccc(Cl)cc3)nc21 877560 IKZQFHQCSBTSIE-UHFFFAOYSA-N 455.927 3.927 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3nc4c(cc3c(=O)n2CC)COC(C)(C)C4)cc1 2391081 HSNACAQVSJZLDP-UHFFFAOYSA-N 468.579 3.792 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C)ccc1NC(=O)c1cc2c(=O)n3ccccc3nc2s1 3241771 SIZJDPBZFDAXQR-UHFFFAOYSA-N 470.576 3.500 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N[C@@H]1CCCc2ccccc21 3437940 ZHUOVAUJUSVWLB-HSZRJFAPSA-N 470.591 3.602 0 40 JHAB Cc1cc2nnc(SCC(=O)Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)n2c2ccccc12 3444922 SJKYKIFAQOHTRB-UHFFFAOYSA-N 496.401 3.876 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCc4ccccc43)nnc12 3473518 LWORDGDBVXKNRA-UHFFFAOYSA-N 497.580 3.783 0 40 JHAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCc1ccccc1 6193352 PXVCLNXAINMFKY-UHFFFAOYSA-N 452.624 3.755 0 40 JHAB COc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 8601645 JDKXLEWDCIMVTC-UHFFFAOYSA-N 482.587 3.797 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@H]3c1cccc(OC)c1OC 8994410 OSSLOGGSXDQMKW-SFHVURJKSA-N 465.487 3.729 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1 9127370 XQPBKRXVWMNTRI-UHFFFAOYSA-N 472.950 3.839 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccc(OCc2ccccc2)cc1 9128395 KASBARLECXLACC-UHFFFAOYSA-N 481.570 3.825 0 40 JHAB CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1 9157141 OKVDHEGBSQCDJS-UHFFFAOYSA-N 452.598 3.846 0 40 JHAB C[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cc4[nH]c(=O)[nH]c4cc3Br)cc2C1 9222745 JQGGDEMVAKKHNG-VIFPVBQESA-N 464.341 3.601 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)s3)n2)c1 9222780 CYLXZTKAZKEGNZ-UHFFFAOYSA-N 488.012 3.801 0 40 JHAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1 9226827 APHHQDXYHZEAFW-HOTGVXAUSA-N 459.593 3.653 0 40 JHAB CCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1cccc(OC)c1)S2 9239151 FNDHGFCPKNBPEV-RTBURBONSA-N 459.959 3.909 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 9365550 ZNGOCLYAJXNPFC-UHFFFAOYSA-N 471.561 3.752 0 40 JHAB COC(=O)c1c(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)sc2c1CC(C)(C)OC2 9409532 LFAFGIAUCSLELT-UHFFFAOYSA-N 470.591 3.806 0 40 JHAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O 9613322 VSDLEFWMKUNIBX-GOSISDBHSA-N 482.562 3.631 0 40 JHAB CC(C)CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9633821 CUTLSMJFYGJBFL-UHFFFAOYSA-N 499.662 3.583 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccccc1N1CCOCC1 9716550 PHIAUSOZXIILJC-UHFFFAOYSA-N 452.561 3.662 0 40 JHAB CCCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2cc(S(N)(=O)=O)ccc21 9794360 BURRUGPHIOCUCS-KRWDZBQOSA-N 490.651 3.666 0 40 JHAB COc1ccccc1NC(=O)CSc1nc2ncccc2c(=O)n1Cc1ccc(F)cc1 9830318 OOAXVNYAXSOJDY-UHFFFAOYSA-N 450.495 3.718 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9864901 CARRKTVRSIENQA-UHFFFAOYSA-N 486.597 3.955 0 40 JHAB COc1ccc2cc(-c3cc(C(=O)OCc4nc(N)nc(N)n4)c4ccccc4n3)ccc2c1 9958145 VHGLRDNFKIIPCT-UHFFFAOYSA-N 452.474 3.770 0 40 JHAB CC(=O)N1c2ccc(C)cc2[C@@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@@H]1C 10383810 UCBWXRMQTAWQGL-FNZWTVRRSA-N 476.621 3.720 0 40 JHAB CCCN(C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 11397659 LLDNISOJRBITGR-FQEVSTJZSA-N 480.586 3.793 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)n2C2CC2)CC1 11424009 FIKYZBTVEUXPKR-UHFFFAOYSA-N 454.600 3.705 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1)N(C)C 12526215 AFHAQCMJXFRQOL-QHCPKHFHSA-N 485.581 3.976 0 40 JHAB O=S(=O)(c1ccc(NCc2nc3ccc(Cl)cc3n2CCO)cc1)N1CCCCCC1 12559947 RRUJUWPSGDCURK-UHFFFAOYSA-N 463.003 3.859 0 40 JHAB O=C(CCCOc1ccc(Br)cc1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 12777559 FRRQFCGPDOKWLX-NRFANRHFSA-N 465.363 3.937 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC[C@@H](c1ccccc1Cl)N(C)C 12780229 RNUIUUBQWNJVBB-NPTPTYOFSA-N 464.031 3.674 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3noc(-c4ccsc4)n3)c2)C1 12795437 KKDUMBAAVWMBKO-HUUCEWRRSA-N 461.565 3.822 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 12817962 GOACEOGMUUBULR-UHFFFAOYSA-N 487.405 3.938 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12984087 PIMVAHHJSUKMHL-MCADVSAISA-N 487.666 3.861 0 40 JHAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13128336 QEHKSMNLYFJWRF-GOSISDBHSA-N 492.623 3.602 0 40 JHAB COCCCN(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1cccc(C(F)(F)F)c1 13147944 XYKGOXGGSOYYKL-MRXNPFEDSA-N 470.513 3.710 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4ccc(N5CCCC5=O)cc4)C3=O)ccc2c1 13165195 JCWHUYWQYVSZMO-MHZLTWQESA-N 471.513 3.625 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCCC(C)C)c1ccc(Cl)cc1 13501511 IYUKYRQLSLNPFG-DEOSSOPVSA-N 489.016 3.832 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)cc1Cl 13585967 XVXSVBRMSJSENO-UHFFFAOYSA-N 454.957 3.805 0 40 JHAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cs1 14200484 AZLGNBUNWRIISP-LFIBNONCSA-N 483.615 3.789 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 14359876 DUUBUNWRRGFJTR-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)nc3n4CCCCC3)c2)C[C@@H](C)O1 14910450 NKMUOERMSHXTKF-HDICACEKSA-N 482.606 3.813 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(Br)ccc1F 15506552 BJBYLSPZDOTNSJ-UHFFFAOYSA-N 477.739 3.515 0 40 JHAB CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 16684600 UNNVUUCBPBVLRD-MRXNPFEDSA-N 461.470 3.869 0 40 JHAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)ccc1OC(F)F 17811611 YLHNKIOGTJTPJF-UHFFFAOYSA-N 496.576 3.939 0 40 JHAB CCOC(=O)Cc1csc(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)n1 19315572 IPSTTXMZLBEWRE-UHFFFAOYSA-N 473.576 3.527 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20023595 IIKCOEKGAWJPNW-OAHLLOKOSA-N 453.402 3.946 0 40 JHAB C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O 20504526 CPVQCSKKMGGMDM-BDIWSRCLSA-N 497.705 3.948 0 40 JHAB biogenic,in-vitro Cc1ccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(C)c(C)c2)C(=O)CS3(=O)=O)cc1 20577270 SFGOCHRDFGWQCG-SANMLTNESA-N 460.555 3.773 0 40 JHAB COC[C@H](C)Nc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 21171516 MRTCZUJBYQHGBC-INIZCTEOSA-N 480.633 3.872 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)c1 22537072 OULSKSURVVTQAH-MRXNPFEDSA-N 458.511 3.891 0 40 JHAB Cc1nc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)ccc1I 22537273 DKMYRPSNUWBUKQ-UHFFFAOYSA-N 455.321 3.909 0 40 JHAB O=C(CN1CCN(CCOc2ccccc2)CC1)N1CCC(c2nc3ccccc3s2)CC1 22797376 WMRMFBQKCVZING-UHFFFAOYSA-N 464.635 3.699 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(N3CCC(C(=O)Nc4ccccc4)CC3)c2c1C 23466512 FDTJQQBWOSEBPU-UHFFFAOYSA-N 465.623 3.995 0 40 JHAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCN(Cc2ccccc2)CC1 23907701 WIBFMCCFMMCPEI-UHFFFAOYSA-N 457.600 3.726 0 40 JHAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)c(F)c1 23936350 ACQFVFXPOGIVDD-MHZLTWQESA-N 474.536 3.728 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(Br)ccc2Cl)N2CCOCC2)cc1 24601344 CVGYTYQXOFXQCL-LJQANCHMSA-N 453.764 3.914 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610230 VSIHVPGYDLFVON-UHFFFAOYSA-N 487.597 3.632 0 40 JHAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccc(F)cc1)Nc1ccc(F)cc1 27019524 HUCJHBUSZPVSFV-OAQYLSRUSA-N 451.429 3.726 0 40 JHAB CCCCSc1cc2c(cc1NC(=O)[C@H]1CC(=O)N(c3ccccc3)C1)n(C)c(=O)n2C 28049269 LEXZVKICWCCEAC-INIZCTEOSA-N 452.580 3.761 0 40 JHAB CC[C@H](Oc1ccccc1F)C(=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 28251496 XEYFDBOCTHPCQI-BBRMVZONSA-N 474.348 3.555 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(NC[C@@H](C)O)nc3ccccc32)cc1 28914954 SPVOEAVWIJYELS-QGZVFWFLSA-N 473.533 3.729 0 40 JHAB CC1=C[C@@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 30881668 RTADAPXZTAVLOI-SDHOMARFSA-N 475.637 3.800 0 40 JHAB biogenic,in-vitro Cc1nc(COc2ccc(F)cc2)sc1C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 32899328 NPLUYYUCIGXTNN-CQSZACIVSA-N 469.494 3.700 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N[C@H]3CCCCNC3=O)nnc2-c2c[nH]c3ccccc23)c1 32912838 ZPTBSKNPIXREEU-NRFANRHFSA-N 474.590 3.601 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ncc(C)s1 33404385 CUHYXQHJGPJRES-UHFFFAOYSA-N 488.639 3.612 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c4ccccc43)n2)c(OC)c1 38487273 YQWSOGUOOVCHDE-UHFFFAOYSA-N 484.512 3.885 0 40 JHAB O=C1OCCN1c1cccc(CNS(=O)(=O)c2cc(Br)ccc2Br)c1 40149721 PVVHUFFCCLBALW-UHFFFAOYSA-N 490.173 3.647 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1C 41077480 FCGLRQFIHJRHOG-UHFFFAOYSA-N 492.580 3.924 0 40 JHAB COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1 41086206 QNOCGGYTDYLFDK-UHFFFAOYSA-N 454.537 3.799 0 40 JHAB Cc1ccc(NC(=O)Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)c(Br)c1 46005193 VOQXGGZTNGRXPF-UHFFFAOYSA-N 481.306 3.601 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(CNC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 68769002 TVFWGVJRHPWEQD-VWLOTQADSA-N 493.629 3.893 0 40 JHAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C1=O 102000143 LLRQKHLSKMWKDV-DMDYGQEQSA-N 492.539 3.666 0 40 JHAB CCOC(=O)[C@@H]1CCCN([C@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)C1 102896677 XNQYVTZEMHAZQJ-VQIMIIECSA-N 458.584 3.822 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218437718 GQXWLDLETVSCTR-QZTJIDSGSA-N 454.903 3.531 0 40 JHAB C[C@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222725487 UNRPZFHRVDUISH-QWHCGFSZSA-N 473.378 3.797 0 40 JHAB O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223171209 GXSIWEKMTMNKQB-HSZRJFAPSA-N 484.955 3.607 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223709636 TXAGYETXAOBKDF-FGZHOGPDSA-N 465.531 3.664 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-n1cnnc1 223888263 VQZMFSXVZKRBGA-XZOQPEGZSA-N 458.595 3.646 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 224310980 KAIXGWOPAUDXGV-NRFANRHFSA-N 450.576 3.863 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224823945 IXTBNFWQIXAYPM-SFHVURJKSA-N 494.057 3.612 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 225398450 BRKKHXQGZJFDTG-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225556173 WOMVPCWOFDDTTO-HNNXBMFYSA-N 495.388 3.761 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226011794 VMVQQEMPFYJOTO-INIZCTEOSA-N 454.600 3.671 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCC[C@@]4(C[C@@H](Oc5ccccc5)CO4)C3)[nH]n2)c(OC)c1 257257977 KRWHXNKTFXJMMT-FQRUVTKNSA-N 463.534 3.937 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@H]1C)S(=O)(=O)c1ccc(OC)c(C)c1 260746455 RYXRMTIILRMNRU-OAHLLOKOSA-N 481.412 3.755 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260808221 HGAYOCJLUNNLML-IERDGZPVSA-N 464.584 3.525 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C2CCCCC2)cc1 408636705 TYODOVNATBQBQO-UHFFFAOYSA-N 474.579 3.819 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408642292 NVLBBBDCFIRTFS-ONGXBYRLSA-N 466.921 3.978 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1 408661884 WHRROBNTBIUSBU-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 409079178 ITPCYDSEOHTFDE-UHFFFAOYSA-N 481.574 3.526 0 40 JHAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 409188919 KPDQTBDOXOJINA-YPAWHYETSA-N 460.917 3.534 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc(OC)c1 409357772 RGWDZBOOUAFGMH-VIZOYTHASA-N 452.410 3.796 0 40 JHAB COC(=O)c1nc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)sc1C(C)C 604419534 DTOIPJXVWUVPTP-OAQYLSRUSA-N 490.541 3.807 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccccc3F)CCO2)C1=O 643556090 GSIQHPMABKFQMW-AREMUKBSSA-N 454.542 3.691 0 40 JHAB CCN1CCCCCN(C(=O)c2cn(C)nn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643584368 OKMSPBKCIBPQCW-QFIPXVFZSA-N 475.593 3.594 0 40 JHAB Cc1noc(C)c1C(=O)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 1888870052 FMDXKXYPMXNMCO-UHFFFAOYSA-N 452.477 3.853 0 40 JHAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 993333 JEFKPGCESLUTKY-CYBMUJFWSA-N 450.274 3.559 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)cc1F 1376192 AJRCMYKEPASONI-AREMUKBSSA-N 498.518 3.958 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(F)cc1 2083821 WUAJWEFXSPNBSR-SQWSFHKJSA-N 488.487 3.539 0 40 JHAB CCOCCCn1c(SCC(=O)NC(=O)c2ccccc2Cl)nc2ccccc2c1=O 3185851 ZSKCTPXVBCFYPM-UHFFFAOYSA-N 459.955 3.525 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(N5CCOCC5)cc4)cc3C2=O)cc1 3292644 PDDDCBJCJPRCRK-UHFFFAOYSA-N 471.513 3.975 0 40 JHAB CCN(C(=S)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)c1ccccc1 5581128 LHMMGCIZYUBKOO-VXKWHMMOSA-N 455.624 3.703 0 40 JHAB Cc1ccc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1NC(=O)c1ccco1 8750141 QPBWLGIFECMPRU-UHFFFAOYSA-N 494.507 3.981 0 40 JHAB Cc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C)cc1I 8831340 RRKQWDWYVABCIP-UHFFFAOYSA-N 468.316 3.806 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(Cc4cccs4)n3C3CC3)ccc21 8851842 NLBTVCZANUOEKZ-UHFFFAOYSA-N 488.660 3.953 0 40 JHAB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@H](C)C2 8877195 IJQVDDURAXMVAN-ZDUSSCGKSA-N 480.608 3.542 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(COC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)cc1 9119553 OSSGGAMILCGULH-UHFFFAOYSA-N 499.614 3.774 0 40 JHAB Cc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 9151898 LRGUKRPUYUDFOR-UHFFFAOYSA-N 450.564 3.857 0 40 JHAB Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)[nH]c2c1C(=O)CC(C)(C)C2 9255771 FJDZSWOZDVRUPS-UHFFFAOYSA-N 451.523 3.698 0 40 JHAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 9410968 WTKMAJQAKLZJSU-UHFFFAOYSA-N 488.407 3.936 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)Nc1c(F)cccc1F 9588201 IDTQKSMUJNEFJX-UHFFFAOYSA-N 464.421 3.700 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2c(NCc3ccccc3)nc3ccccc32)c1 9635039 VIMKKHOPNIOQMY-UHFFFAOYSA-N 463.563 3.537 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccccn1)c1nc2ccccc2s1 9716984 IZTZFGMSYOPOPC-UHFFFAOYSA-N 494.598 3.559 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1 9741918 PSHDZLQBGJERED-FQEVSTJZSA-N 451.591 3.559 0 40 JHAB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 9973074 WPPAYCTVKSHILA-GZTJUZNOSA-N 499.386 3.863 0 40 JHAB CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9988009 MTGUREUZMSOZCC-UHFFFAOYSA-N 460.534 3.847 0 40 JHAB COc1cc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(C)cc2)cc(OC)c1OC 10060266 LLFVLMCROMVEOP-UHFFFAOYSA-N 459.506 3.975 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCCCCC3)cc2)cc1OC 10111233 KPPWEHLIGRODPL-UHFFFAOYSA-N 489.638 3.525 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCCC1 10217899 NONZUCRJACZQCL-JOCHJYFZSA-N 483.590 3.773 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N[C@H](c1ccc3c(c1)OCCCO3)C(C)C)C2=O 10277976 MIGALNZCGUTRNI-ADUWNVSDSA-N 457.571 3.552 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10334234 QHLGKVLTOIGQMI-INIZCTEOSA-N 466.003 3.972 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 10813811 RJCLJJWSJARUGI-MRXNPFEDSA-N 460.490 3.731 0 40 JHAB O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)Nc1cc(C(F)(F)F)ccc1Cl 10833649 AYWDJRKSSSPFML-CYBMUJFWSA-N 450.866 3.580 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCCCC1 11336531 KWDHTNZPNLMBCD-AWEZNQCLSA-N 484.496 3.771 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(OC)c(OC)c2)cc1OC 12371311 SXWRLWSWZJRXGT-UHFFFAOYSA-N 464.518 3.946 0 40 JHAB biogenic,in-vitro COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(Cc2ccncc2)CC1 12548885 BQSGUCHOTOVCRL-UHFFFAOYSA-N 467.573 3.960 0 40 JHAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccn1 12630889 HFWYQCGFJFKYJV-MRXNPFEDSA-N 453.520 3.535 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(I)cc1 12730012 HNLOBTPBMAVRRV-UHFFFAOYSA-N 480.327 3.752 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 12812676 LVQBJNWXMOBGNN-UHFFFAOYSA-N 485.544 3.796 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F 12982700 SAXAMVZOGHPNDH-UHFFFAOYSA-N 452.458 3.702 0 40 JHAB CCOC(=O)Cc1nnc(SCC(=O)N(CC)c2ccc(F)cc2)n1Cc1ccccc1 12983197 MVEIRCPESDMHCD-UHFFFAOYSA-N 456.543 3.716 0 40 JHAB C[C@H](O)Cn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2cc(Cl)ccc2c1=O 12986763 VVEWAWZKWLBPEC-NSHDSACASA-N 469.897 3.763 0 40 JHAB COc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 13083919 HAHNUAZCFCWHRG-IBGZPJMESA-N 496.589 3.550 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1C 13117046 RLKUXIXIQWRWSP-UHFFFAOYSA-N 496.014 3.552 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)c1 13496411 PULPVDIFEXHJSH-QFIPXVFZSA-N 493.637 3.967 0 40 JHAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nnc(C)s4)n12)CC[C@@H](C)C3 13499837 UPTCAPXQEZXYIO-SECBINFHSA-N 459.626 3.917 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 13561956 FWOSCYMJQCWCJF-UHFFFAOYSA-N 488.629 3.540 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1OC 13567388 KFMWJDBYJLCRHA-CQSZACIVSA-N 471.510 3.701 0 40 JHAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCc1ccccc1 13593010 VYRXVTFGFQNNML-BPYKYCOYSA-N 497.686 3.632 0 40 JHAB CC1CCN(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 13674248 RRLRWXMIAQJWLF-UHFFFAOYSA-N 470.850 3.651 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1 14398655 UEEQEMNYKSPPJP-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CCCCC1 15387614 DMIMWEKXKZYSSZ-UHFFFAOYSA-N 457.640 3.621 0 40 JHAB CCOC(=O)C1CCN([C@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)CC1 16690088 XDVIBTZXTPCUGM-LJQANCHMSA-N 458.584 3.822 0 40 JHAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135725 DAGCONHBYCLNDC-UHFFFAOYSA-N 483.488 3.613 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19220786 ALXPTGPECPQQFR-SANMLTNESA-N 483.620 3.845 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccccc1OCC 19818473 RIKZSKKEYFOKIX-FGZHOGPDSA-N 451.523 3.587 0 40 JHAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc(OC)cc1 20050015 YXUSLIJSGQWSAU-XMMPIXPASA-N 458.624 3.937 0 40 JHAB C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(F)cc1 20107426 AHHRDVIGSJBZRC-SBUREZEXSA-N 454.523 3.801 0 40 JHAB CCCCc1ccc(-n2nnnc2SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1 20817979 BULUJVMFAPSRCW-UHFFFAOYSA-N 452.584 3.503 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3nncs3)c2)cc1Br 21214940 APPDYWYPZYUFCI-UHFFFAOYSA-N 483.369 3.752 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22228978 ZKJMZANOPBDWGE-UHFFFAOYSA-N 478.014 3.557 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)CC2)c1C 22247133 WUHVNUPPIMKGNS-VWLOTQADSA-N 495.620 3.681 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 22505164 LWYLQWCCZWHEHH-HNNXBMFYSA-N 457.415 3.570 0 40 JHAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 22529926 RWWQFYDMNPDQML-LJQANCHMSA-N 485.027 3.879 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)c1 22749622 YCIXHXGQFXQERG-UHFFFAOYSA-N 491.525 3.640 0 40 JHAB O=S(=O)(Cc1ccccc1)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 23983114 PTGBZAQKBOIGLE-UHFFFAOYSA-N 452.605 3.710 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 24750499 RMBWODXMDOWBBB-DOTOQJQBSA-N 482.528 3.524 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccoc3C)n2C)N2CCCCC2)cc1 25898847 HNAVFVFMYVWHJR-OAQYLSRUSA-N 469.611 3.828 0 40 JHAB CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[C@@H](c2ccccc2)C1 30029586 ABUXTJZNPWOOKJ-AREMUKBSSA-N 477.630 3.756 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCc3cc(C)no3)(c3ccccc3)CC2)c1 32830050 XTVLZEUDFLYJRF-UHFFFAOYSA-N 482.558 3.652 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](COc2ccccc2F)c2ccccc2)C1=O 32936651 FCZHTEUXKQLLOI-CUNXSJBXSA-N 475.520 3.919 0 40 JHAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)C(=O)c1ccc2c(c1)NC(=O)CO2 32958289 KNAPDURDCORVQA-CZUORRHYSA-N 499.976 3.923 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)nc3s2)c1 33257124 AXJVVUZRVPOHDG-UHFFFAOYSA-N 465.966 3.742 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 34687574 YBXWMUCAOHEGJC-OAHLLOKOSA-N 457.987 3.851 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1OC 35395062 NYWUVSPQXKGNMI-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 35900411 NZJRLQDUAODRDX-OXADMNAJSA-N 458.514 3.655 0 40 JHAB Cc1cc(CSc2ncccc2C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)no1 36450931 RBCVCAOTTAHCLM-UHFFFAOYSA-N 485.997 3.720 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 46086287 YNZMUFXKYLXRAN-VXKWHMMOSA-N 470.635 3.736 0 40 JHAB O=C(NCC1(c2cccs2)CCCC1)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 49512101 MDRUXHBFPCAOIC-UHFFFAOYSA-N 482.027 3.508 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 67219270 QSBGYPQFMVXHSY-UHFFFAOYSA-N 472.480 3.862 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)cc1 100398678 XMPUUVORNXDGFY-WKKZXMQZSA-N 482.536 3.511 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1 101166598 ADCAWRFKLSXPGH-FCHUYYIVSA-N 459.437 3.550 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1 197534683 VYSVLWQTQZYCRU-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 222550942 WWHYGUPKDZQAHV-QFIPXVFZSA-N 452.576 3.908 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2cccc(Cl)c2)s1)c1ccccc1 223380562 GAOJAFSQTHJVPQ-UHFFFAOYSA-N 469.013 3.656 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)s2)cc1 223471818 DZASZYYWCLRYPQ-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB COc1ccc2cc(S(=O)(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)ccc2c1 223727589 BDNBPTJMSPLGJK-UHFFFAOYSA-N 490.603 3.832 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 224234376 CRRLXAKSOZOXGG-GOSISDBHSA-N 483.996 3.906 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224657320 YMGLATOGWLHUCL-DEOSSOPVSA-N 487.666 3.504 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccccc1F)S(C)(=O)=O 224690892 GTEUGFOQXZOHKQ-QFIPXVFZSA-N 461.603 3.673 0 40 JHAB Cc1cccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224714359 YLGAIQDJRQNHDE-UHFFFAOYSA-N 458.502 3.755 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1 224802043 IJNSZFGKGDHLQS-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1 224901186 KFWAQTSRSPOIRD-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 225560504 UASWFXADCAPQIM-IBGZPJMESA-N 494.057 3.665 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 225739133 ADDXSONAKGMPCO-UHFFFAOYSA-N 458.502 3.967 0 40 JHAB CS(=O)(=O)Nc1cc(C(=O)NCCNc2ccnc3cc(Cl)ccc23)ccc1Cl 225970634 DQUZALRMGWXAFK-UHFFFAOYSA-N 453.351 3.755 0 40 JHAB CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)N2CCC(Cc3cccc4ncccc34)CC2)C1 257214539 CMJQRVLXBVMTNU-QFIPXVFZSA-N 471.605 3.921 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)c3ccc(F)cc3)C2)cc1Cl 260749239 UIOOWJRUDXKBMI-HNNXBMFYSA-N 454.951 3.942 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3I)o2)cc1 408636431 KHKYYYYGASBCRV-UHFFFAOYSA-N 497.314 3.993 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408639651 GPHMVMLFYOVEBT-CZAAIQMYSA-N 464.493 3.772 0 40 JHAB Cc1ccc(C(=O)C2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)CC2)cc1 511854859 SULNPQFDVKSCNX-JOCHJYFZSA-N 458.562 3.845 0 40 JHAB C[C@H]1Cc2cc(CNC(=O)c3ccc4c(c3)Cc3cccc(c3)C(=O)NCCOCCO4)ccc2O1 643572371 AUUHKMLRZYKQBV-IBGZPJMESA-N 486.568 3.670 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(Cl)cc5)C4)nc32)c1 1334044 AIOJSFHANSNTKP-GOSISDBHSA-N 476.968 3.853 0 40 JHAB COc1ccc(OC)c(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)c1 1785973 CXCADKHCISBFEQ-UHFFFAOYSA-N 482.493 3.725 0 40 JHAB COc1cc2c(cc1OC)-c1cc(Nc3ccc(N4CCOCC4)c(Cl)c3)nc(=O)n1CC2 2199101 QZDPVPDTJRWARZ-UHFFFAOYSA-N 468.941 3.717 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1OC 2316486 CNXULIRJSCTYIM-UVMWJGKXSA-N 459.593 3.515 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c1 2651419 XSZYCMOQCUCWBG-UHFFFAOYSA-N 451.264 3.971 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)cc1 2723493 NSSPSSLCECLLMS-UHFFFAOYSA-N 464.503 3.823 0 40 JHAB O=C(N/N=C/c1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3215493 GSAIZOSSHWRKAO-YDZHTSKRSA-N 457.895 3.603 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1 3260455 GLWOVVPCRIKBQK-UHFFFAOYSA-N 461.470 3.646 0 40 JHAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)N[C@H]1CCCc2ccccc21 3400553 NWJWFXOJCAHMOI-QHCPKHFHSA-N 453.498 3.736 0 40 JHAB O=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 3419843 ACYKXZFRTQJURM-UHFFFAOYSA-N 499.438 3.957 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cc(CN4C(=O)c5ccccc5C4=O)cc(C)c3O)CC2)c1 8710518 PNKOPJNAZLRMKY-UHFFFAOYSA-N 469.541 3.768 0 40 JHAB CC(C)CNS(=O)(=O)c1cc(C(=O)NC[C@H](c2ccccc2)N(C)C)c(Cl)cc1Cl 9120188 WLOWAUBLGAKJRU-LJQANCHMSA-N 472.438 3.960 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CC1 9141537 KXRNWOVWDYZRFI-UHFFFAOYSA-N 494.573 3.557 0 40 JHAB CCn1cc2nc(SCC(=O)NCCC3=CCCCC3)n(Cc3ccc(OC)cc3)c(=O)c2n1 9299862 MSOYPYAYAPWNGR-UHFFFAOYSA-N 481.622 3.769 0 40 JHAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCC[C@H]1C(=O)N(C)C 9448875 KJVGCVRANCFTMG-KRWDZBQOSA-N 463.987 3.736 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 9633300 GEPZNSHGQSDSLO-UHFFFAOYSA-N 486.373 3.671 0 40 JHAB C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9645373 HBICXIXYADWANP-QGZVFWFLSA-N 460.563 3.771 0 40 JHAB C[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9714023 RDANXZUGIWQJHK-LLVKDONJSA-N 453.804 3.639 0 40 JHAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(Cl)cc1Cl 9777653 PQGJBOCQTLDWPD-LBPRGKRZSA-N 476.407 3.529 0 40 JHAB CC[C@@H](C)n1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nc2ccccc2c1=O 9798651 BSPWFBLKLITPAH-MRXNPFEDSA-N 470.620 3.506 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 9866737 POAPSJVOSVQNKM-NSYGIPOTSA-N 462.575 3.860 0 40 JHAB COc1ccc(Nc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1 9868016 ZOIOTLVNOJXTDN-UHFFFAOYSA-N 478.621 3.604 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@@H](C)SCC(=O)Nc2ccc(F)cc2)cc1Cl 9962969 GEUFKTJPWBOATI-GFCCVEGCSA-N 454.907 3.730 0 40 JHAB CC1(C)O[C@H]2[C@@H](O)[C@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]2O1 10001068 GVKXHENFQCEZRB-ABYVZCGDSA-N 462.542 3.593 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(C)c1 10446807 APEJVLFLBXEGBS-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)c2cccc(C)c2)cc1S(=O)(=O)N(C)C 10504824 GELWMXCGUHDXAV-UHFFFAOYSA-N 467.591 3.899 0 40 JHAB Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)n1 11854481 WWPYDWQIPVJCHU-CQSZACIVSA-N 494.964 3.638 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 12489318 QKGKWDYMPZTNIO-URXFXBBRSA-N 477.586 3.548 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(Cl)ccc1N1CCCC1 12595884 FSBKOJFDJPDNFM-UHFFFAOYSA-N 463.987 3.522 0 40 JHAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc2c(c1)OCCO2 12767832 PALYDMNLUMTCFR-HSZRJFAPSA-N 494.560 3.650 0 40 JHAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1Cl 12771909 PFBVLLGLEKBZQO-OAHLLOKOSA-N 491.935 3.801 0 40 JHAB COc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1Cl 12777740 DXENUAXGBQQLBS-HNNXBMFYSA-N 474.970 3.891 0 40 JHAB O=C(CCc1ncc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12927027 XWUIXCYNFPOVAE-UHFFFAOYSA-N 495.935 3.739 0 40 JHAB CCC(=O)c1ccc(OC[C@H](O)Cn2c(=O)n3nc(-c4ccc(OC)cc4)nc3c3ccccc32)cc1 12949338 NPVFLWMUWBEGGD-HXUWFJFHSA-N 498.539 3.752 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1C 13109679 AJQRIIICMJCGOR-UHFFFAOYSA-N 482.986 3.548 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498593 FYWLFFOYMZBOEW-RUZDIDTESA-N 490.608 3.878 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498917 PCWBMSIJIZQSML-DEOSSOPVSA-N 492.580 3.687 0 40 JHAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)[C@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1 13552067 QAFXDDBDHYYXRG-ZDUSSCGKSA-N 458.353 3.716 0 40 JHAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccccc2)cc1OC 13668903 WIPBZONVGFSMQM-GOSISDBHSA-N 466.559 3.877 0 40 JHAB COc1ccc(CN(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13682111 OSIISRKFLYBSEU-QHCPKHFHSA-N 486.977 3.964 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13683054 DFLIQOQLJOJHLL-QFIPXVFZSA-N 456.951 3.921 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 13844634 OGLQAQITIDHLKH-QHCPKHFHSA-N 468.531 3.607 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(C)cc2C)cc1 13856370 GGNQRHUWDPWAKG-UHFFFAOYSA-N 463.559 3.792 0 40 JHAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)C(C)C)cc1 13880165 CTVUNMUPMCXOFZ-QGZVFWFLSA-N 458.613 3.746 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)cc2Cl)CC1 14276726 ZRZVPJSNHCIALS-UHFFFAOYSA-N 491.013 3.543 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969086 GQWZWBHCJPUACB-IDCDSMMUSA-N 499.998 3.854 0 40 JHAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 16293308 BYSYXRROPREFLU-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(Br)cc1 16400912 QBKRUGNXJGDCKL-UHFFFAOYSA-N 462.110 3.576 0 40 JHAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OCC)c(O)c(Br)c1Br 16688135 FAWZJKLFOJCXOZ-CYBMUJFWSA-N 478.137 3.507 0 40 JHAB COc1ccc(N(CC(=O)Nc2cc(F)ccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20011337 OPTDHILERGKQQT-UHFFFAOYSA-N 488.537 3.994 0 40 JHAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1)c1cccc(Br)c1 20019313 PDABJACXGGURLY-HNNXBMFYSA-N 481.412 3.926 0 40 JHAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 20110786 GZZQMUOHTUFITE-QHCPKHFHSA-N 478.570 3.847 0 40 JHAB O=C(NCCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 20457864 PFQIXCBMRTUIJX-UHFFFAOYSA-N 452.979 3.770 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1 21000901 RMWCERHSHCSQBY-UHFFFAOYSA-N 458.561 3.715 0 40 JHAB O=C(Cc1cccc2ccccc12)N[C@@H](O)C(Br)(Br)Br 21261098 PKBBPOKLBOPYHB-ZDUSSCGKSA-N 465.967 3.655 0 40 JHAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 22515004 YFWZJNLEDWFSGH-UHFFFAOYSA-N 466.559 3.680 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)c1C 22791231 ZULVAMVOZMSBFA-MHZLTWQESA-N 476.646 3.827 0 40 JHAB COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc12 22997895 LCKIVDWLEUNLGF-OAQYLSRUSA-N 483.590 3.509 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)cc1OC 23116892 RFVMLQARZUIQOY-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB Cc1ccc(-n2c(CCC(=O)N3CCN(CCOc4ccccc4)CC3)nc3ccccc3c2=O)cc1 23936478 OBSNLSAWQBCFRF-UHFFFAOYSA-N 496.611 3.850 0 40 JHAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24561934 SWKPZTWRYVDQQW-SFHVURJKSA-N 464.875 3.959 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3C)CC2)c1 24611929 MYOHPNDYGBKVBP-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB CCOc1ccc2nc(NS(=O)(=O)c3cc(/C=C/C(=O)O)cc(OC)c3OC)sc2c1 25286612 YXNWHTFUADSJAY-VMPITWQZSA-N 464.521 3.611 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1[C@H](C)CC 25389777 UWCMSTRVZRYGAG-OAHLLOKOSA-N 486.565 3.575 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)ccc2C)cc1 27972322 XXCYSWAHCPDZRY-UHFFFAOYSA-N 493.585 3.829 0 40 JHAB O=C(Cc1csc(-c2ccccc2Cl)n1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 32740724 XLBRCKIEPIRTOE-HNNXBMFYSA-N 450.969 3.815 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3ccc(C)cc3)C2=O)o1 34702540 NKTINFJVMIZOMY-UNOMPAQXSA-N 491.456 3.955 0 40 JHAB Cc1ccn(-c2ccc(NC(=O)c3cnn(C)c3C(=O)Nc3ccc(-n4ccc(C)n4)cc3)cc2)n1 36617959 NHLVPJLKDPVYEI-UHFFFAOYSA-N 480.532 3.913 0 40 JHAB COc1ccc2nc(Nc3nc(-c4cnc(N5CCC(C)CC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 39404001 UXUDTMMQXLJJAL-UHFFFAOYSA-N 472.553 3.775 0 40 JHAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C 40086863 VEHVPLFTJYCQHV-UHFFFAOYSA-N 496.637 3.745 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3)CC2)cc1 40717600 KARXOBPQBOTJAL-UHFFFAOYSA-N 492.576 3.924 0 40 JHAB Cn1c(COc2ccccc2)nnc1S[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O 41104986 BGEYVDAUFZIFGI-GOSISDBHSA-N 453.568 3.529 0 40 JHAB CC1CCN([C@H](C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)CC1 58163165 DQJVNZHHJXETAN-ZWKOTPCHSA-N 456.052 3.611 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3F)Oc3cc(C)ccc32)cc1 64986405 XBWQYKZSNIVILN-JOCHJYFZSA-N 456.495 3.738 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1ccc(Br)cc1 67694747 VCFHUQISHXWBCP-UHFFFAOYSA-N 488.338 3.813 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c1 67694987 QXSYLCCMKRDYQM-UHFFFAOYSA-N 479.558 3.546 0 40 JHAB CC(C)[C@H](NC(=O)Cn1nnnc1-c1ccccc1I)c1ccc(F)cc1 72309217 XMAWUKWSCQGKMC-SFHVURJKSA-N 479.297 3.597 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 96190122 BPYZIYVNRNZOGH-HXFQDRMMSA-N 488.971 3.940 0 40 JHAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 102187512 GYUWCOZMPWLNIL-IYBDPMFKSA-N 450.516 3.534 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 137553370 ORUVUAPNKCBCBU-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222876715 YGSITRDDJVPWOF-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB COc1cccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 222942596 YYXPLYODXGGFEH-LBPRGKRZSA-N 466.972 3.660 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)cc1 223250750 XWZWUIVNAJJAKP-PKTZIBPZSA-N 463.607 3.583 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1 223329173 IZRIWYLAWWJMOZ-VJBMBRPKSA-N 462.575 3.810 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223494063 IFZAUZVUMJUJAO-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCC1 223607514 YHFDOQJHKPUWGQ-UHFFFAOYSA-N 486.619 3.824 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCCCCC1 224036087 SGSBKFZLBSZQIG-UHFFFAOYSA-N 466.987 3.722 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224698894 FRDIKWAQSALKSW-NRFANRHFSA-N 495.645 3.712 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)c1ccccc1 224806243 ODIHBSDJGJSMCX-QGZVFWFLSA-N 452.532 3.719 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1 225023639 RXBSUNJTOKBLQU-UHFFFAOYSA-N 467.572 3.742 0 40 JHAB CSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 225029873 NSSPOPRXRBIXGX-UHFFFAOYSA-N 472.976 3.887 0 40 JHAB COc1ccccc1N(CC(=O)NCC1(c2ccccc2)CCOCC1)S(=O)(=O)c1ccccc1 225477993 ZNVRNQHGOSGJRI-UHFFFAOYSA-N 494.613 3.755 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225539061 WSBGTGWSZRPIOZ-HXUWFJFHSA-N 482.549 3.938 0 40 JHAB CN1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)C[C@H](Cc2cccc3cccnc23)C1 257209538 BQUJSNKOCWPDCY-JOCHJYFZSA-N 456.590 3.604 0 40 JHAB CC(C)CC(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257271578 MYXAMMRBZQCXDJ-XMMPIXPASA-N 450.023 3.538 0 40 JHAB Cc1cc(C)nc(NCCC(=O)N2CCCC[C@@H]2C2CCN(C(=O)Cc3ccccc3F)CC2)n1 257274154 NJUBJDNDNDASLH-XMMPIXPASA-N 481.616 3.897 0 40 JHAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccc(C)cc1 257319922 VUPIHCLHANTLNI-UHFFFAOYSA-N 452.580 3.535 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)c(C)c1 260833442 WPSWEAQBDQIAAK-MRXNPFEDSA-N 465.413 3.973 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260894156 DFCDBECYKWETAA-RXVVDRJESA-N 494.057 3.828 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 408581855 AUXXWPTZUSXOAA-HXUWFJFHSA-N 452.576 3.899 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408667160 QJTHWUBFJVFTCI-DXKHKXSTSA-N 472.541 3.964 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)cc1 408758816 RSHLGAHKKDBUEU-HZHRSRAPSA-N 471.538 3.873 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 409141453 IPTOXMVOLSOMHU-LZYBPNLTSA-N 477.878 3.747 0 40 JHAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409341307 AYUGBJMCWCYSBZ-JWGURIENSA-N 465.575 3.859 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1c(Cl)cccc1Cl 409391827 OUCFKWDJRAOJEL-UHFFFAOYSA-N 491.404 3.911 0 40 JHAB O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)c3cccs3)CC1)C(=O)N2 585113219 KCHBOULAXYLFLR-JOCHJYFZSA-N 460.559 3.661 0 40 JHAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@H]2O)c1 585273914 GIECOMBWMWHTJZ-FTJBHMTQSA-N 486.012 3.691 0 40 JHAB O=C1CN(C(=O)CC2CC2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)N1 643559445 XHJDQMZXTGKZHX-QFIPXVFZSA-N 498.023 3.599 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2cncc(-c3nccn3C)n2)ccn1 2037846670 VKRDOZBEPPOGHW-QHCPKHFHSA-N 454.534 3.849 0 40 JHAB OCCCOc1ccc(CN(CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1 2037916442 HTDFOVVWOPUSQI-QFIPXVFZSA-N 480.630 3.906 0 40 JHAB COc1ccc(OCC(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1 724446 VGIQMAFDTKFXAT-UHFFFAOYSA-N 461.547 3.938 0 40 JHAB Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1 913740 FVVHNIIYBJXBNX-UHFFFAOYSA-N 477.571 3.627 0 40 JHAB COC(=O)c1sc(NC(=O)CSc2ncnc3sc4c(c23)CCC4)c(C(=O)OC)c1C 1896248 MWBMKPWLAMTCGE-UHFFFAOYSA-N 477.589 3.854 0 40 JHAB Cc1ccc2c(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1 2662509 GZCSHNUZNQNQCF-LJQANCHMSA-N 461.923 3.651 0 40 JHAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)c(F)c1 2689864 WEBPDIMUZHCXMO-UHFFFAOYSA-N 476.435 3.921 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 2723443 JPVJIVSMURSWGM-UHFFFAOYSA-N 452.467 3.953 0 40 JHAB aggregator CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 8720483 IFUXHZNEWVHZHW-HNNXBMFYSA-N 483.546 3.554 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2 8740371 NQHUSROIXBHOLD-NRFANRHFSA-N 475.545 3.870 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)Cc4ccc(F)cc4)cc3C2)cc1 8840017 LTYPNCLJEKFXME-UHFFFAOYSA-N 474.579 3.823 0 40 JHAB CSc1ncc(Cl)c(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)s2)n1 8868325 NRYXLELFGNDZMU-UHFFFAOYSA-N 476.392 3.583 0 40 JHAB COc1cccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)c1 9008061 MFAHZOWFCNYERN-UHFFFAOYSA-N 478.574 3.692 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9011507 OYLFOHKCQXQZHV-UHFFFAOYSA-N 452.850 3.833 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c1 9056556 UQHUJULYQPCCAX-SFHVURJKSA-N 493.585 3.546 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 9065878 JTHFYINJUVSTJX-NDBXHCKUSA-N 465.509 3.765 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1C(=O)N[C@]2(CCCc3sccc32)C1=O 9206860 SBLQJEUSJSWBNB-GYCJOSAFSA-N 452.580 3.849 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 9218171 IVCSGBGLTSKNKV-UHFFFAOYSA-N 495.630 3.620 0 40 JHAB CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 9408432 IVGNXZFAQKPTFE-ICSRJNTNSA-N 494.038 3.625 0 40 JHAB COCCCn1c(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O 9412414 JVFMELHYVCYBFW-HNNXBMFYSA-N 457.552 3.570 0 40 JHAB CCCCc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9418750 LAZUEWHRBCVIEE-UHFFFAOYSA-N 471.623 3.575 0 40 JHAB CN(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccccc1C(=O)NCc1ccco1 9503973 DADUQCVIMBHOML-UHFFFAOYSA-N 451.552 3.769 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 9699521 ZZDRTEVEUHMORW-HSZRJFAPSA-N 452.532 3.989 0 40 JHAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC(=O)NCC(C)C 9747199 LIAACTXOAFFIRM-UHFFFAOYSA-N 457.552 3.958 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1C 9883212 DJRLLBMWQBTYEH-NBGIEHNGSA-N 498.645 3.830 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1 9984749 ISGZFWGUFZWJFM-UHFFFAOYSA-N 469.588 3.553 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)cc1OCC 10021439 TYOFSCHUBLWGCU-UHFFFAOYSA-N 462.568 3.636 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1 10540342 XCMIAWHZYBSLER-UHFFFAOYSA-N 457.640 3.737 0 40 JHAB CCCOc1ccccc1OCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12736298 WOTOYEZEYJIBAL-UHFFFAOYSA-N 458.580 3.618 0 40 JHAB CCN(C(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1cccc2ccccc12 12876385 GBVDALMDNWLQGQ-GOSISDBHSA-N 495.601 3.544 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(CCC(N)=O)n(C3CC3)c1=S)CC2 12908538 YSLUBKRMAVBOGG-VWLOTQADSA-N 493.633 3.789 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3ccsc3)n2)cc1OC 12932654 QHELHBWOUKFTHK-KRWDZBQOSA-N 480.575 3.858 0 40 JHAB CC(=O)c1c(C)nc(C)nc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 12986809 BHRSFQWWROSBBJ-UHFFFAOYSA-N 490.651 3.900 0 40 JHAB CCn1c(Cc2ccccc2)nn(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1=S 13063469 CUWGDHMNRBOJII-UHFFFAOYSA-N 485.679 3.606 0 40 JHAB CC(=O)Nc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 13130435 VOTDPEFDFJKPOX-UHFFFAOYSA-N 473.576 3.936 0 40 JHAB CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1 13501929 XVTSHFLEQOZJJB-UHFFFAOYSA-N 454.955 3.850 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCN(c2ccccc2F)CC1 13504209 BXNLWWYZBMRZPD-QHCPKHFHSA-N 468.577 3.886 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1 13847289 ZKYPKBCCEKTPML-UHFFFAOYSA-N 465.575 3.802 0 40 JHAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3cccc(O)c3)n2C)cc1Cl 13956076 IGUZTSBOPPMQQM-UHFFFAOYSA-N 459.959 3.785 0 40 JHAB Cc1ccccc1OCC(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1C 14269344 ATQVRMGXOPPEJH-UHFFFAOYSA-N 452.565 3.670 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)c(C)c3)nn12 14274457 PWMFOGYJDLKVSP-UHFFFAOYSA-N 482.591 3.868 0 40 JHAB CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O 14670229 RTRKJZHPMCQUAG-UHFFFAOYSA-N 457.600 3.541 0 40 JHAB COc1cccc(CCNC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 15390991 KVPMCCKZUDUYML-IBGZPJMESA-N 450.988 3.641 0 40 JHAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(C(F)(F)F)cc1 16301374 PJDQDNITPPCFOC-UHFFFAOYSA-N 454.392 3.709 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)CC2)c(C)c1 16781099 UWNVIPQHBDOJFU-UHFFFAOYSA-N 480.634 3.857 0 40 JHAB C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCCC1 19941273 KHBXCOIFLVPZAK-STQSFFJQSA-N 493.645 3.512 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 20049112 YWTUXUVCCIJDLO-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB O=C(NCc1ccc(I)cc1)C1CCN(c2ccc(-c3ccco3)nn2)CC1 22494758 QUMXHONQMBDXFI-UHFFFAOYSA-N 488.329 3.874 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929481 LHIAZFVIUYUFOG-MHZLTWQESA-N 468.605 3.946 0 40 JHAB COc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)CC2)c(OC)c1OC 22932145 NHGLKTSCIAUORV-NRFANRHFSA-N 481.637 3.657 0 40 JHAB Cn1cc(C(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108559 ZITLAWGMNFHFIR-UHFFFAOYSA-N 497.599 3.572 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 24177224 ZAPSZDBSIAARQQ-QFIPXVFZSA-N 461.518 3.557 0 40 JHAB CCOc1c(Br)cc(C(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)cc1OC 25199269 OWZPZRKMADGPKV-UHFFFAOYSA-N 481.362 3.962 0 40 JHAB CN(C)C(=O)c1cccc(NC(=O)COC(=O)c2c(-n3cccc3)sc3c2CCCC3)c1 26517732 BJIDHHLNMMQTKU-UHFFFAOYSA-N 451.548 3.915 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33744611 OJFPWDOISGATEH-CQSZACIVSA-N 457.531 3.668 0 40 JHAB Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](C(F)(F)F)n2nc3nc(C(F)(F)F)cc(C)c3c21 36615266 HUZQMTPDPUQTTN-GFCCVEGCSA-N 482.410 3.503 0 40 JHAB Cc1csc(=O)n1CCC(=O)Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F 36763698 OKHOEQVYYCYPQJ-UHFFFAOYSA-N 469.947 3.840 0 40 JHAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 40066788 IFMFORZJXYBQDS-AHWVRZQESA-N 469.541 3.854 0 40 JHAB CCOc1cccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4sccc43)n2)c1 48987472 MBUJWHCTUWYQQS-UHFFFAOYSA-N 474.542 3.964 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)cc2c1 57584861 LNFDDMSHSVVZLO-XMMPIXPASA-N 458.566 3.925 0 40 JHAB CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2cccc(C)c2C)CC1 57671690 DVLNZNVHAMKCLE-DEOSSOPVSA-N 482.654 3.693 0 40 JHAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCN1S(=O)(=O)c1ccc(F)c(F)c1 72341505 LUMKISJXMMFDDE-HXUWFJFHSA-N 459.522 3.717 0 40 JHAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2cc(OC)ccc2OC)cc1 89365566 BJLNDCZWBYOXKV-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)CC1 96544244 XZYJESSWJRQLQI-CJLVFECKSA-N 495.576 3.839 0 40 JHAB 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 101284653 VBUGPBVEQPTLFX-RTULJYDXSA-N 469.379 4.000 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(N[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 102988216 DOPJNIYJBDFFJU-FQEVSTJZSA-N 485.949 3.893 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)c(Cl)c2)C1 139071757 LSEYFDCQQXIBMS-NQBHXWOUSA-N 464.353 3.624 0 40 JHAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 208177581 GKLFKSCPQOGNAD-PKOBYXMFSA-N 474.557 3.555 0 40 JHAB 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 222494162 VBUGPBVEQPTLFX-MSRYBYGUSA-N 469.379 4.000 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 222671426 FEQDXPKSELJSJP-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB COc1ccc(CN(C(C)=O)[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 223260670 KEHJXZBAECWCTH-DEOSSOPVSA-N 460.530 3.700 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223702933 NRFKIZQQEUNWSV-LEWJYISDSA-N 451.504 3.575 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 224096540 KTGTYDMORONOBB-VWLOTQADSA-N 493.629 3.825 0 40 JHAB O=C(NCCOCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224234255 XUTWMFFKOHDMJD-HSZRJFAPSA-N 486.977 3.629 0 40 JHAB C[C@@H](CNC(=O)CCCN(c1cccc(Br)c1)S(C)(=O)=O)c1ccccc1 224674147 POZJFKFEAOOOGT-INIZCTEOSA-N 453.402 3.915 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccc(F)c(F)c1 224891413 BTLQPLMSROHOER-UHFFFAOYSA-N 460.502 3.740 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)c1 224925394 WUNFKFWFRVNDIE-UHFFFAOYSA-N 457.640 3.815 0 40 JHAB CCCOc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225159702 BSQKWGSWHRALCY-UHFFFAOYSA-N 477.608 3.837 0 40 JHAB Cc1cccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)c1 225250096 XXMHIUJXINCOPR-HXUWFJFHSA-N 486.977 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1(c2ccccc2)CCOCC1 225369299 SJYATKQJQOAKFM-UHFFFAOYSA-N 458.580 3.557 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)sc2c1CCCC2 225675395 NXTLTBIURYRWRH-UHFFFAOYSA-N 452.579 3.518 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(SC)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225835494 DZXAYBWACGACDH-NSHDSACASA-N 455.414 3.750 0 40 JHAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1[C@H](C)CCC[C@H]1C 245264672 DSPNPIGOMUSTFG-ZACQAIPSSA-N 471.019 3.849 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)Cc3cccs3)C2)CC1 257203355 APQATYVFOYGYFM-VWLOTQADSA-N 490.069 3.796 0 40 JHAB CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260927936 HHFJAJHCEDPUMD-HXUWFJFHSA-N 487.666 3.908 0 40 JHAB COc1cc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c(OC)cc1Cl 408613670 XDIJRQUJHIUFMR-UHFFFAOYSA-N 451.303 3.554 0 40 JHAB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc(I)c1O 408632206 ORMNGINSMWWOFI-XFFZJAGNSA-N 462.265 3.559 0 40 JHAB CCOC(=O)COc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1 408633995 QUIIMYUPVJOXES-OCKHKDLRSA-N 486.502 3.914 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)c1 408646660 VWYJUZZNGMUIHE-MMEPBXMFSA-N 484.552 3.882 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)c1 408675051 GDRIWLJXHUJUPR-UHFFFAOYSA-N 453.520 3.772 0 40 JHAB O=C(NCCO)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408692116 DSKPGJMFKLAZAN-UHFFFAOYSA-N 456.127 3.726 0 40 JHAB CN(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409059621 REBLCIGUYHXKBV-PKTZIBPZSA-O 465.936 3.561 0 40 JHAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ncccc3C)n2C)C(C)C)cc1 409154442 OKTQTBAIFWUHLG-LJQANCHMSA-N 452.584 3.685 0 40 JHAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 409346901 OTTVTFHUCLAKKT-JCMHNJIXSA-N 481.574 3.985 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1C 409385764 KBTIDGCRMUGSAW-UHFFFAOYSA-N 479.602 3.832 0 40 JHAB Cc1cc(C)n(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4cccc(Cl)c4)C3)c2)n1 585281959 VPYIRLGEWGVSKC-UIOOFZCWSA-N 486.012 3.609 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918043 YBNSQMYRNYLHMK-UHFFFAOYSA-N 464.543 3.936 0 40 JHAB CCOC(=O)CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2315292 DCZVJBHMCDSRJR-UHFFFAOYSA-N 484.603 3.910 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 2456922 PYIYVGWAIRCHJI-UHFFFAOYSA-N 466.494 3.949 0 40 JHAB Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C 2623073 HZSMIARXJJSOSH-UHFFFAOYSA-N 488.997 3.565 0 40 JHAB CCc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)cc1 2792751 QPBBLCNVHMPUQE-KRWDZBQOSA-N 482.639 3.582 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(I)cc1 3279304 QOYJKBMFMKXENT-UHFFFAOYSA-N 464.284 3.592 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)cc1 3478808 POQULZRVGDOGCW-UHFFFAOYSA-N 454.504 3.544 0 40 JHAB COc1ccc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)cc1 5956760 ODMPWZTVXJOXSM-SAIJLIIMSA-N 482.558 3.702 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)c(=O)[nH]c2cc1OC 6148923 WWVDTBZDNNRICR-DEOSSOPVSA-N 492.555 3.541 0 40 JHAB COc1cccc(CNCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl 8590853 PVLAYILHXSAUPN-UHFFFAOYSA-N 454.383 3.986 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c1 8609815 OPHIBNDFJCXWPI-UHFFFAOYSA-N 454.552 3.952 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCc2ccccc2)s1 8912411 QJAYRAWITDCGKK-UHFFFAOYSA-N 450.607 3.733 0 40 JHAB COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995294 DJYWBXIHNZCEAM-UHFFFAOYSA-N 466.582 3.595 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9288656 IMZUWFCIPVCXNF-INIZCTEOSA-N 461.971 3.506 0 40 JHAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 9350561 WIDZKBCPFYTJBO-UHFFFAOYSA-N 477.627 3.789 0 40 JHAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C)c1C 9390724 YECHIFVURRSRFG-QGZVFWFLSA-N 468.579 3.866 0 40 JHAB CCOC(=O)N1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)OC)C1 9639142 QTKSROBAZCUBSD-UHFFFAOYSA-N 452.916 3.720 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2c1 9714745 JGMYSMNZEXCIFF-UHFFFAOYSA-N 487.584 3.753 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 9767158 GTUWAZHWFUMXNT-UHFFFAOYSA-N 498.008 3.735 0 40 JHAB Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c2ccccc2n1C 9846166 WWTCUBKVTOLMJW-HAHDFKILSA-N 490.585 3.998 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 10446869 OBZPDDLJWDOCCV-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc4C3)c12 11696092 IYLYBXNDEXFSNF-QFIPXVFZSA-N 486.597 3.965 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCc2ncc(-c3ccccc3F)o2)NC(=O)N[C@@H]1c1cccs1 12102235 WATRDDCTVOXTNH-JOCHJYFZSA-N 499.520 3.889 0 40 JHAB CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 12341905 ILQUVLYODMIANR-FQEVSTJZSA-N 481.578 3.598 0 40 JHAB CC(=O)c1ccccc1NC(=O)COC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12426238 NVVMKSZKNBXJBD-QGZVFWFLSA-N 466.437 3.893 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)c1 12521374 ZNKPJCLIQCHZOU-JOCHJYFZSA-N 471.554 3.668 0 40 JHAB C[C@@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)C(=O)c1ccc(F)cc1 12532630 YCRLCJLIZJWPND-OAHLLOKOSA-N 485.489 3.826 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)CC1 12532977 GMUFLPUMYVNLGA-UHFFFAOYSA-N 471.623 3.611 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(C)c3ccccc3)cc2)C1 12576168 MCBCTGFAIOURKA-OTWHNJEPSA-N 458.580 3.562 0 40 JHAB COc1ccc(C(=O)N(c2ccc(F)c(Cl)c2)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC 12706061 ZGDHGMYWWXTOPD-PBHICJAKSA-N 464.921 3.827 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@@H](CCSC)N1C(=O)c3ccccc3C1=O)O[C@H](C)C2 12767890 MRNHWPRSNBLHJL-AUUYWEPGSA-N 454.548 3.765 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2sc3c(c2c1=O)CCCC3 12790837 WAFVWLOKLFXTEB-SFHVURJKSA-N 470.620 3.946 0 40 JHAB CCn1c(SCC(=O)NCCOc2ccccc2OC)nc2sc3c(c2c1=O)CC[C@H](C)C3 12850492 HVLFZDCIHKCEJO-HNNXBMFYSA-N 487.647 3.899 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)NCc1ccccc1CN1CCOCC1 12872227 QFSHYJHOLQIHPX-UHFFFAOYSA-N 469.636 3.582 0 40 JHAB COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cs2)cc1 12926211 MBWUSWQIAPQVCN-UHFFFAOYSA-N 477.995 3.619 0 40 JHAB O=C(CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1cccs1 13115723 DMDBWUGHBOAEDV-UHFFFAOYSA-N 479.605 3.574 0 40 JHAB Cc1cc2cc(CN(CCCO)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C 13498946 NEBPXTQQCIDEHN-HSZRJFAPSA-N 452.603 3.828 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13505555 HUQKDGDSHFHKEG-XMMPIXPASA-N 468.577 3.591 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1C 13669157 DORZHMIHKOGLJP-CQSZACIVSA-N 468.959 3.627 0 40 JHAB C[C@H](NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1)c1cc2ccccc2o1 14094684 OMPWTUSXWYKCPE-KRWDZBQOSA-N 463.563 3.820 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 14161239 ZUCYTIASVHCSLQ-GOSISDBHSA-N 478.549 3.662 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)cc1OC 14231420 QUKNWUPDLAJIJX-UHFFFAOYSA-N 498.583 3.669 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019285 YWKXQTQNUFHNBJ-MRXNPFEDSA-N 451.552 3.649 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)cc1Cl 15474637 FPXBISVMDRJFLK-UHFFFAOYSA-N 456.923 3.536 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(OC)cc2OC)c2cccs2)cc1 16954362 IKLZCDRXRYZALG-NRFANRHFSA-N 461.561 3.719 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1)CC2 19027902 AVNFEWBXEDORRO-UHFFFAOYSA-N 474.513 3.698 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 19856734 WIFWUAJPRVINQY-UHFFFAOYSA-N 456.495 3.755 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)c1 19933877 PYACUMFWENCSDX-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)cc2)c(Cl)c1 20023384 VIEICIJQTPPCEF-HNNXBMFYSA-N 454.976 3.683 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccccc3OC)cc2)cc1 20036176 QBQGNLBMNHGMQV-UHFFFAOYSA-N 454.548 3.801 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 20150701 CMJKOGCJVKPULE-FAWUNYRSSA-N 464.562 3.946 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1ccc(Cl)cc1 20308322 KRPXZPXDLZYIGI-QFIPXVFZSA-N 468.937 3.723 0 40 JHAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308831 KUGQRNBOFIMYMB-HSZRJFAPSA-N 498.963 3.731 0 40 JHAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)CC1 20381010 ZVYWFKYWHQKYSO-UHFFFAOYSA-N 482.558 3.618 0 40 JHAB CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCN1CCOCC1 20411284 ZVUHWOSJRCZGGC-KLJQYYAKSA-N 450.664 3.868 0 40 JHAB biogenic O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(Br)cc1 21123636 MOUHUXNXDWHURL-UHFFFAOYSA-N 456.262 3.912 0 40 JHAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N[C@@H](C)c1ccc(F)cc1 22358828 PSZNFTLVTVJVFA-IRXDYDNUSA-N 454.571 3.959 0 40 JHAB COc1cccc(-c2nc(COC(=O)[C@@H]3CN(C(C)=O)c4ccccc4O3)cs2)c1OC 22505282 UDEWCSMPYWZNTQ-FQEVSTJZSA-N 454.504 3.685 0 40 JHAB COc1ccc(-c2nn3c(SCC(=O)c4ccc(Br)cc4)nnc3nc2O)cc1 22720516 KBOPVBYYDSFWSG-UHFFFAOYSA-N 472.324 3.638 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCCN(CC(=O)NC(C)(C)C)CC2)c1 22801798 STPMJODYVSYLJI-RUZDIDTESA-N 450.627 3.906 0 40 JHAB CCc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1 23112796 OXOVVZJCCRPKDW-UHFFFAOYSA-N 474.604 3.767 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1 24049281 SDXJFUWVKVBKRM-SFHVURJKSA-N 485.606 3.640 0 40 JHAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 24561931 SWKPZTWRYVDQQW-GOSISDBHSA-N 464.875 3.959 0 40 JHAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1 24696661 QSTREVLREPVPDK-OALUTQOASA-N 482.606 3.767 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(C)c3ncccc23)C(C)C)c1 24762693 OPEJQLGUICMZKR-QHCPKHFHSA-N 496.633 3.967 0 40 JHAB CCOCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 32937656 LANQJUBEPYDUMN-UHFFFAOYSA-N 488.315 3.519 0 40 JHAB CCCOc1ccc(CNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1 35528269 PIKIKRPEAOTPJF-UHFFFAOYSA-N 467.595 3.800 0 40 JHAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 57293261 AQQOFIYVJFEJHR-KXBFYZLASA-N 488.660 3.828 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57429063 DYXWTUDOYGUAPD-OAHLLOKOSA-N 469.513 3.630 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641162 WVEBPGZATIOCBN-UKILVPOCSA-N 488.592 3.856 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccc(F)cc1)OCO3 57643185 LRHDBOMHIIECHM-UHFFFAOYSA-N 498.518 3.633 0 40 JHAB CC(C)(NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1)c1cn(Cc2ccc(Cl)cc2)nn1 66089155 KPVLXSYGLFBUOS-UHFFFAOYSA-N 470.364 3.938 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 67317608 XDCRFKIKKOPUHL-UHFFFAOYSA-N 498.889 3.959 0 40 JHAB COc1cccc([C@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c1 67318659 BLBMXTWTLFGBAH-KRWDZBQOSA-N 481.512 4.000 0 40 JHAB Cc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(Br)c5)c(=O)n4ccn3n2)cc1 85643039 YHIRGBCOFXXLNJ-UHFFFAOYSA-N 477.322 3.520 0 40 JHAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC(C)(C)COc4ccc(C(F)(F)F)cn4)c3)cc21 95945788 XQKDXPIYJHWSST-UHFFFAOYSA-N 485.466 3.930 0 40 JHAB O=C(COC(=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)c1ccc(Cl)cc1 100664225 XHRQGGIIPBOCPF-ZLDRXPSISA-N 489.955 3.730 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccc(F)cc2)cc1OC 113935865 ZMRXVRSIZQWFHU-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 223491146 URVKCWXJZGWCGQ-DLBZAZTESA-N 464.584 3.525 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 224105749 CEIDRAOLTBIQPA-QGZVFWFLSA-N 494.373 3.860 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224217818 OGKNCIHBVMNFMK-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224606842 FZRRTSSOYLADMW-XMMPIXPASA-N 487.666 3.562 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225065559 GSTWFTUNYDPOHH-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225280666 UGIGFFRZKFZUSL-UHFFFAOYSA-N 493.998 3.775 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225539323 CTIULEUISRGGOU-IERDGZPVSA-N 476.570 3.654 0 40 JHAB CCc1ccc(CC)c(CNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 225547791 MNFWXTHMENPJQZ-UHFFFAOYSA-N 458.624 3.854 0 40 JHAB COc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)c1 225719732 QWAWZUFVOKEJOB-UHFFFAOYSA-N 474.564 3.523 0 40 JHAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)cc2O1 257198769 IBBOWHCQFLNGOV-GTLXUPCDSA-N 480.605 3.936 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N3CC[C@H](O)[C@@H](Oc4cccc(OC)c4)CC3)[nH]n2)cc1 257230135 GAYWNDATUHISFD-ZEQRLZLVSA-N 451.523 3.529 0 40 JHAB O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)N2C(=O)c2cc(O)nc(-c3ccccc3)n2)N1 257269910 MRXVUQZFPTVWTL-XJUOHMSHSA-N 474.536 3.873 0 40 JHAB COc1cccc(OC)c1OCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2 257310520 UFKDGKDCLBDDEW-DXCFEAHXSA-N 450.579 3.825 0 40 JHAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(C(=O)c4ccccc4CN4CCCC4)C[C@H]23)cc1 257338845 YZDVQELVJOBTPQ-ZONZVBGPSA-N 461.606 3.768 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc3ccccc23)C1 260751906 WGGJUZUCHIGMMG-NRFANRHFSA-N 452.576 3.874 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 408549233 REZZSCQECHWMPO-LZYBPNLTSA-N 465.289 3.647 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1ccc(Cl)cc1 408554010 BAQSVSBOWXAMOE-UHFFFAOYSA-N 474.922 3.808 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCCC1 408591754 JJJSCVSPLPAEHV-JXMROGBWSA-N 468.623 3.724 0 40 JHAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1 408614890 JGYHYWROEGUSJG-IBGZPJMESA-N 461.518 3.583 0 40 JHAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 408616950 DGKVACJJDSLUPY-UHFFFAOYSA-N 469.950 3.905 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(F)c(Cl)c1 408622269 VMEKTDIYUHNUSJ-UHFFFAOYSA-N 481.977 3.900 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)cc1Cl 408623604 SDXBANZNCREDRG-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB CCc1nnc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)s1 408749427 GRZAWORZFUWDDY-LSLOVBDISA-N 497.627 3.753 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1 408839796 CJUPWFYELPYRCX-JKALPCAWSA-N 489.018 3.912 0 40 JHAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)c1 409126315 BFDGDIWBLNRBHV-MRXNPFEDSA-N 481.578 3.602 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409134879 ONJPXJWZRYTJKU-HNNXBMFYSA-N 467.551 3.526 0 40 JHAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)N1 409186696 GOPZJOMCQSSWKD-VIZOYTHASA-N 452.102 3.971 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1 409194975 RNKSOQPAYCNSHZ-LZYBPNLTSA-N 492.301 3.527 0 40 JHAB CCOc1cccc2c1O[C@@](C)(CCC(=O)O)[C@@H]1C[C@@H]3CN(C(=O)C4CCOCC4)CC[C@H]3O[C@@H]21 2037872709 ADCJESWBLVKECL-WAIBHLMTSA-N 487.593 3.823 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cccnc3)Cc3ccccc31)N2Cc1cccnc1 2037946879 NINKMLLMENPQNR-FTJBHMTQSA-N 469.589 3.909 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1093470 YEQLOUHKZSOXGV-UHFFFAOYSA-N 492.384 3.922 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2c4ccccc4OC[C@@H]2CS3)cc1 2707661 UYNRVXOSBFKQJI-QRWLVFNGSA-N 482.583 3.971 0 40 JHAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cccc(I)c1 3336208 CJLJVMSKXMRQKR-UHFFFAOYSA-N 451.289 3.996 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 6142516 UHSBKUPXEBIWJA-DUXSAXMYSA-N 488.628 3.831 0 40 JHAB biogenic C[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8720143 DVTFDKXXLCHHNJ-NSHDSACASA-N 481.397 3.606 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)n2)s1 8745310 GRGOILSCQIOEHR-CYBMUJFWSA-N 470.576 3.650 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3)cc2Cl)CC1 8897297 JPZCXTFHSUCTRS-UHFFFAOYSA-N 475.014 3.681 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1-c1ccccc1 9245852 JDRXGLJDFWGMEU-UHFFFAOYSA-N 486.604 3.564 0 40 JHAB Cc1ccc(C)c(CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)c1 9382100 LSFJJGJOLDAWIQ-UHFFFAOYSA-N 453.955 3.797 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9413200 CEGMCZIBPFZDSV-UHFFFAOYSA-N 468.487 3.630 0 40 JHAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)cc1 9450197 QIONITHPDBNNOU-WZONZLPQSA-N 460.596 3.766 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)NC(=O)NCc3ccco3)n2Cc2ccco2)c1 9464412 MLOQGQCPKGZHOT-UHFFFAOYSA-N 451.508 3.606 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9467471 XUTORNKZOKGGLS-UHFFFAOYSA-N 495.557 3.544 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12 9507016 USSCFQBCJFCPND-UHFFFAOYSA-N 481.549 3.526 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc(-c3ccc(F)cc3)[nH]n2)n1N 9540832 UXNVPXWJFWLRJW-UHFFFAOYSA-N 451.531 3.790 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)sc(C)c1C 9548442 OYHQUIIEGZYHTF-UHFFFAOYSA-N 493.563 3.958 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1 9668835 GUSGLKHLBMBWFH-UHFFFAOYSA-N 487.603 3.672 0 40 JHAB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9671749 MZTKWDFYIINXFX-UHFFFAOYSA-N 462.531 3.643 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)n1 9785036 OETJYSBOWBFMDG-UHFFFAOYSA-N 475.552 3.539 0 40 JHAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)N1CC(=O)Nc2ccccc21 9789253 IANDGYQILWNPFC-OAHLLOKOSA-N 482.997 3.987 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1OC 9836539 TYZBOBWEWKZYBU-UHFFFAOYSA-N 489.528 3.866 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 9951692 ONKZDRMHMAEKHY-UHFFFAOYSA-N 481.475 3.558 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1 10260958 UYHOJLJWPVQPIM-LJQANCHMSA-N 469.611 3.683 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10433984 PHTDOLNYTOEPSQ-CABCVRRESA-N 482.002 3.670 0 40 JHAB C[C@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCO2 12215780 ASTQNJJKFBDKAT-HNNXBMFYSA-N 455.540 3.758 0 40 JHAB O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1cccc(Br)c1 12360185 MJOFGXPNQSLLCH-UHFFFAOYSA-N 454.324 3.639 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2cccc(C)c2)cc1OC 12437620 NJUFIWTTZZVWSY-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@H]3C)cc2c1 12466135 MVDWLBOOVPOSQJ-DHTSOJEISA-N 470.577 3.851 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 12479916 OUJMNZVGULENCO-NLFFAJNJSA-N 489.601 3.558 0 40 JHAB C[C@H](OC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC2)C(=O)Nc1ncnc2nc[nH]c12 12751547 DDIVTJZLWMLEML-LBPRGKRZSA-N 482.566 3.606 0 40 JHAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 12804769 IEFMBFOAVYPNRP-GFCCVEGCSA-N 465.984 3.822 0 40 JHAB COc1ccc(-c2coc3cc(OCC(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1OC 12902360 JWJSCANOYVJYMJ-UHFFFAOYSA-N 489.480 3.901 0 40 JHAB biogenic O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2nc3ccccc3s2)CC1 12979043 MMIFKKBZTPLXJT-UHFFFAOYSA-N 452.399 3.565 0 40 JHAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(F)c(F)c1 13000544 JHSHAAHVHOVDTP-NSHDSACASA-N 454.403 3.515 0 40 JHAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12)c1ccccc1 13109995 JGCWXMJNTBXNDR-CPNJWEJPSA-N 473.485 3.864 0 40 JHAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(C)n1C1CC1 13115330 UGNCBKXJESPTDX-UHFFFAOYSA-N 451.596 3.891 0 40 JHAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Cl)c(N2CCCC2=O)c1 13115664 MBRKHSPUEDERDK-UHFFFAOYSA-N 488.931 3.607 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13150851 NTUAEFWGODYTFR-QHCPKHFHSA-N 480.565 3.845 0 40 JHAB Cc1cc2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)n2c2ccccc12 13416516 KUYANTVJRYHGEN-LJQANCHMSA-N 459.531 3.576 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc(OC)c1OC 13567382 IJOTXHPISIHHOL-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 13580707 YKIMDXGFWVANDN-ZDUSSCGKSA-N 460.449 3.893 0 40 JHAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)N1CCC(O)(c2ccc(Cl)cc2)CC1 13725700 NJFAKRXJKUBTGV-UHFFFAOYSA-N 481.980 3.665 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N2C(C)(C)CC(=O)CC2(C)C)cc1 14757827 LIMFFPRXAJLVNU-KDURUIRLSA-N 486.609 3.760 0 40 JHAB COc1ccc(-c2ccc(OCCNC(=O)c3cc4cc(Br)ccc4oc3=O)nn2)cc1 15825229 XMTVVSPYADXUQR-UHFFFAOYSA-N 496.317 3.830 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 15972376 NWUKDWPMLUHLRC-JLMYGFKKSA-N 494.526 3.783 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16000546 PUEBTWQVHDKFPR-KEZOAJOQSA-N 484.533 3.918 0 40 JHAB COc1cccc(C(=O)[C@@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)c1 16021784 REDWEQKWIVFIBS-NVQXNPDNSA-N 458.470 3.793 0 40 JHAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2)c1C 16350086 CIZYUWOGMPNWAK-UHFFFAOYSA-N 485.650 3.642 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)c(C)c1 16522736 NWCWRNXMFSABIM-UHFFFAOYSA-N 450.988 3.638 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)sc2c1CCCCC2 16689561 ABUDBJYXGHURNO-UHFFFAOYSA-N 472.592 3.636 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1 19818231 CYXYWLMXGPGQLC-FGZHOGPDSA-N 451.523 3.912 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1C 20008556 LQHJIHZXKKFMLA-QFIPXVFZSA-N 472.994 3.863 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1cc(Cl)c(Cl)cc1Cl 20048655 XJEXPEYMUHKMDS-UHFFFAOYSA-N 487.796 3.915 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(-c3noc([C@@H]4[C@@H]5C[C@@H]6OC(=O)[C@H]4[C@@H]6C5)n3)ccc2C)cc1 21021784 ZRZYLSBKJGTGHZ-SBPISWGASA-N 465.531 3.819 0 40 JHAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 21331270 IRNHGCLCIDITHE-HOCLYGCPSA-N 469.529 3.857 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(OC)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786571 UJECXCXZALCVSL-LJQANCHMSA-N 470.547 3.578 0 40 JHAB COc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCCC5)CC2)c1 21882532 UMRXMUZYYMCHOZ-UHFFFAOYSA-N 466.607 3.544 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1 22271539 YDIGZZHQUPKYCK-QFIPXVFZSA-N 454.548 3.622 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1 23079599 NIKRRYLMQFKHBG-UHFFFAOYSA-N 477.933 3.940 0 40 JHAB CCOc1ccccc1NC(=O)Cn1nc(NC)c(-c2nc(-c3ccc(Cl)cc3)no2)c1N 23125511 VZDKKIWBNRUQPY-UHFFFAOYSA-N 467.917 3.915 0 40 JHAB COc1ccccc1[C@H](CNC(=O)CCc1c(C)nc(SCc2ccccc2)[nH]c1=O)N(C)C 23185218 PZFKAYYWXIDOSY-QFIPXVFZSA-N 480.634 3.731 0 40 JHAB CC(C)CCn1c(CN2CCc3sccc3C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 24258694 WXFZFVKDOMTAGA-UHFFFAOYSA-N 463.607 3.601 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3nc(C)oc3c2)C(C)C)c1 24992403 AMAPMTJQQALXAZ-QFIPXVFZSA-N 486.594 3.560 0 40 JHAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)c1ccc(Cl)cc1 27061520 JWICXTGTPGUYGI-UHFFFAOYSA-N 463.968 3.737 0 40 JHAB NC(=O)c1nn(CC(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)c(=O)c2ccccc12 32717115 INKWNEZUROWLPD-UHFFFAOYSA-N 493.317 3.689 0 40 JHAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)cc2)c1C 32841689 BXWMZDOEVZCWPD-RUZDIDTESA-N 460.578 3.724 0 40 JHAB CN(Cc1cccnc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)n(C)c1 32925994 YOJLNBLPZYJTEQ-UHFFFAOYSA-N 453.351 3.800 0 40 JHAB O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996197 YFOLIKCDMHGQGA-UHFFFAOYSA-N 490.467 3.784 0 40 JHAB Cc1ccc(NS(=O)(=O)c2n[nH]c(C)c2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 33279667 WZDJYFXIDXRANW-UHFFFAOYSA-N 452.458 3.776 0 40 JHAB CCCCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)C1=O 35681575 BDYMSNPNVWMMGB-RCJRTFCZSA-N 478.505 3.587 0 40 JHAB O=C(NCCSCc1ccccc1F)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44905160 UYBPGABWGRITOV-OAQYLSRUSA-N 478.655 3.850 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1Cl 46081264 NMRPLIXWARZZOK-UHFFFAOYSA-N 483.952 3.937 0 40 JHAB CCc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccco1 64817470 PANDBALVDUSMLU-UHFFFAOYSA-N 451.552 3.856 0 40 JHAB Cc1cccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1C 67197261 UOQUUWXTYJNAHG-UHFFFAOYSA-N 452.312 3.576 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccccc2OC)c(=O)c2sccc21 67217986 FQDGAIIAZSEHMD-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB O=C(CN1CCN(c2nnc(-c3ccc(Cl)c(Cl)c3)c3ccccc23)CC1)N1CCOCC1 72274374 JBZUBNZCYYAESE-UHFFFAOYSA-N 486.403 3.584 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCCCC1 101489282 RMLXJWZPTYHBJX-IMSXRSKXSA-N 491.698 3.751 0 40 JHAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102762995 DTPFVUPVGPACTP-TZRRMPRUSA-N 478.476 3.903 0 40 JHAB O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 103103727 HUULPMZFKSWNQA-MIZPHKNDSA-N 471.435 3.765 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)cc1C 106763538 LTDZPQJOKAZKSS-HMAPJEAMSA-N 493.585 3.980 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(C(F)(F)F)c1 139111492 WSZYFYCFSPGJFI-LSDHHAIUSA-N 463.460 3.622 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 222429642 RZAFCHAYGCXLIR-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 222805449 MOBPRUNRWVRXCX-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222940285 AZQIQLGPVJOHLM-FQEVSTJZSA-N 497.592 3.574 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223193385 ONCSIGVRUFYAAJ-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC2CCCC2)c1 224037537 ADVPTNFWHYWORO-LJQANCHMSA-N 491.588 3.548 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOCc2ccccc2)cc1C(=O)N1CCC(C)CC1 224325669 SARHZJAEBHABED-UHFFFAOYSA-N 462.637 3.776 0 40 JHAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1 224883111 LFPYMISMTSFFJW-UHFFFAOYSA-N 462.612 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 224908840 KCEKHBILYONVHM-QGZVFWFLSA-N 458.580 3.765 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224970134 RUSMVZGLKCYDIP-YESZJQIVSA-N 494.419 3.578 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225043135 MFWDKFIBSIYVQW-FCHUYYIVSA-N 487.666 3.873 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(=O)(=O)N(C)C)c1 225154840 ZAVIYLAWROSCLI-UHFFFAOYSA-N 476.624 3.512 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)cc1NS(C)(=O)=O 225470867 WGROHQNJFJVMCS-RBUKOAKNSA-N 460.606 3.700 0 40 JHAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225542745 PLDOUVNDKPPRAU-INIZCTEOSA-N 492.960 3.588 0 40 JHAB COc1cccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 226011918 MISNONOYCDYBSR-UHFFFAOYSA-N 498.601 3.609 0 40 JHAB COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 226073595 CUWHQFUFDKDNQG-UHFFFAOYSA-N 467.385 3.521 0 40 JHAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)Cn3ncc4ccccc4c3=O)o2)c1 257203506 AQJNOZZBZFAYKB-HSZRJFAPSA-N 458.518 3.738 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260771616 WOZVECHNJPKNIN-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1cccc(N(CCCC(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)S(C)(=O)=O)c1 260793348 INNNFAXSEZIJDK-NRFANRHFSA-N 476.595 3.669 0 40 JHAB CCCC[C@@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 260846281 JXQXPXSHTCEAMM-WZONZLPQSA-N 460.596 3.984 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261006522 SQEPINDSMPRECL-URXFXBBRSA-N 487.666 3.792 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3C)C2)cc1OC 408550443 CCSRRTRLXBPZBE-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)CC1=O 408645269 UNYYZVCIYLBGRI-WTQRPAJMSA-N 496.563 3.765 0 40 JHAB CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCC1 408699049 UIIZSMSLQLGYTH-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)c1ccccc1 409121324 WDRFAYUCAUWGDU-KRWDZBQOSA-N 469.538 3.721 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 409389309 HDKZKFQCAWBPHR-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(C)CC2)cc1Cl 409389693 IJLCMWAJPDQYKL-UHFFFAOYSA-N 465.015 3.841 0 40 JHAB Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565243 GHTLENBWCVPXKJ-UHFFFAOYSA-N 480.653 3.890 0 40 JHAB COC(=O)c1ccc(CNc2ncnc3cc(I)sc23)cc1OC 1650876192 VCCGUSQENMWJIS-UHFFFAOYSA-N 455.277 3.703 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)cc1 891267 XPEBJNPQYLMUKX-HXUWFJFHSA-N 481.574 3.686 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 891848 XNZVLGVUTNACAI-UHFFFAOYSA-N 480.542 3.997 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCc3ccccc32)cc1 921089 WKZKILBYSOOUBE-XMMPIXPASA-N 470.616 3.863 0 40 JHAB CCOc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1 1376292 AKQOYAAIXVPBGO-RUZDIDTESA-N 475.549 3.718 0 40 JHAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(O)c(OC)c1 1459567 LYDSWFUHSBDAMF-UHFFFAOYSA-N 467.518 3.903 0 40 JHAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 3531225 KEFGJXFYKALRRV-LJQANCHMSA-N 484.647 3.627 0 40 JHAB O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 4544754 JOAHVPNLVYCSAN-YGWSKSRPSA-N 464.445 3.989 0 40 JHAB COCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(C(=O)NCC(C)C)ccc2c1=O 8599350 LNXGSDRADLSHCZ-UHFFFAOYSA-N 492.601 3.885 0 40 JHAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 8718208 UZGCYXXMDWGCHK-UHFFFAOYSA-N 463.481 3.643 0 40 JHAB Cc1ccc(CN2C[C@H](C(=O)Nc3nnc(SCc4ccc(C(=O)O)cc4)s3)CC2=O)cc1 8727753 UTBHKKIMQVFCFQ-GOSISDBHSA-N 482.587 3.824 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 8824829 LHGHQILYBZXIKD-UHFFFAOYSA-N 463.877 3.843 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c1 9156416 RPGXAQMDACDEAR-NEKDWFFYSA-N 487.556 3.988 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)n1Cc1ccco1 9284001 RSOKMCKSTRKWEK-DXPJPUQTSA-N 483.565 3.609 0 40 JHAB O=C(COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1)c1ccccc1 9425374 GNTJAPYIXAFFSU-QDEBQFNMSA-N 461.539 3.840 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)C1=O 9491693 LSVZYMHTORRTDR-AREMUKBSSA-N 498.568 3.525 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)cc1S(=O)(=O)N1CCCC1 9516787 LPGUPEDQKKWSSD-UHFFFAOYSA-N 496.014 3.525 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 9583217 NMMKLGVNJHHMRB-UHFFFAOYSA-N 464.543 3.538 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NC(=O)Nc4ccc5c(c4)OCO5)c(=O)c23)s1 9584370 ABCLHEFYUODWCO-UHFFFAOYSA-N 468.516 3.572 0 40 JHAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccc(-c2ccccc2)cc1 9585833 RSNDCTUMFDEJFK-LJQANCHMSA-N 497.642 3.739 0 40 JHAB COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2[C@H](C)N2CCCCC2)cc1 9866775 AJYYJPUOOUSSNP-KRWDZBQOSA-N 477.594 3.678 0 40 JHAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 10110981 UBCWHYSKOHRRRW-UHFFFAOYSA-N 483.428 3.671 0 40 JHAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 10219219 RTQACSGSMUUOTP-KBXCAEBGSA-N 456.593 3.662 0 40 JHAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1 10374367 GNVGHDIALATNPV-UHFFFAOYSA-N 482.071 3.977 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)sc(C)c1C 10472373 PKURIHJXBWDUAD-AWEZNQCLSA-N 496.582 3.923 0 40 JHAB CCOCCCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nc2ccccc2c1=O 10785360 ACYQUHNEYHPPOK-UHFFFAOYSA-N 459.999 3.928 0 40 JHAB COc1cc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc(OC)c1OC 10970378 RNRMWKWEJSLXSS-UHFFFAOYSA-N 455.536 3.925 0 40 JHAB COc1cccc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 11479316 CUWZMGCFCJXQCM-OAHLLOKOSA-N 480.970 3.707 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 11916811 UYGLOUQTWBUAAM-MRXNPFEDSA-N 483.546 3.928 0 40 JHAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1 12201402 NVDPZOCPNFRBHZ-UHFFFAOYSA-N 450.516 3.744 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)CNC(=O)N3CCc4c([nH]c5ccc(Cl)cc45)C3)c2c1 12296913 MCNVBBAXDVJAHH-UHFFFAOYSA-N 479.968 3.738 0 40 JHAB biogenic Cc1csc2nc(CNc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)cc(=O)n12 12535944 XPIHPPFYDQEWKD-UHFFFAOYSA-N 498.586 3.639 0 40 JHAB Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 12547818 FBGZLAYINHBCFF-UHFFFAOYSA-N 450.926 3.795 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCc2c(sc3ncnc(N)c23)C1 12606049 PATQDCISERPPOZ-UHFFFAOYSA-N 457.563 3.604 0 40 JHAB Cc1ccccc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1 12632851 YXKWQBIFRBWZAD-UHFFFAOYSA-N 471.623 3.578 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1 12743732 QJBSNIQXKHSSCE-JOCHJYFZSA-N 459.612 3.809 0 40 JHAB COc1ccc(CN(C(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)C2CC2)cc1 12759212 WPWGACIBVIKJGR-UHFFFAOYSA-N 481.412 3.949 0 40 JHAB CCOc1cccc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1OC(F)F 12854217 JRTDSSSOQRPPGI-UHFFFAOYSA-N 455.479 3.828 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1ccc2c(c1)OCCCO2 13096401 AOXPBEDQJMVIGW-YRNVUSSQSA-N 472.563 3.683 0 40 JHAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc(-c2ccccc2)cc1 13163642 AISFIMWZDRALNO-UHFFFAOYSA-N 485.540 3.689 0 40 JHAB CC(C)[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13500419 VWOLFWAZZHIGSN-RDPSFJRHSA-N 494.596 3.737 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1 13508029 IBSNYFHNMILXSH-RUZDIDTESA-N 499.608 3.846 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 13518951 RZFQZXGCYVBPPB-CYBMUJFWSA-N 476.967 3.589 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)cc1O)OCC3(C)C 13575212 BKKKORVITWMQJK-JOCHJYFZSA-N 481.936 3.625 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 13583560 FWGHLHIIQZZSSY-UHFFFAOYSA-N 450.516 3.852 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13945664 OAXFVJYNFFNFRQ-MUUNZHRXSA-N 481.552 3.988 0 40 JHAB CCOc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 14068679 CKYMPWOQRHOHMU-UHFFFAOYSA-N 481.574 3.784 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O 14201455 HIYWSWPGQWECME-UHFFFAOYSA-N 494.548 3.539 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019287 FOHJFTOMGLQDAF-CQSZACIVSA-N 471.970 3.994 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3ccc(OC)c(OC)c3)=NO[C@@]23C(=O)Nc2ccccc23)cc1 15971567 YIHABMRHDDYRBG-BKMJKUGQSA-N 458.470 3.793 0 40 JHAB N=C1NC(=O)/C(=C/c2cccc(OC(=O)c3ccccc3I)c2)S1 16449424 IVJMOZQVBOVIHS-ZROIWOOFSA-N 450.257 3.649 0 40 JHAB CCCn1c(SCC(=O)Nc2scc(-c3cccs3)c2C(=O)OCC)n[nH]c1=O 16684922 MZQLOQRDLFYZLY-UHFFFAOYSA-N 452.583 3.679 0 40 JHAB CSCC[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2[nH]1 16695530 XSLLWYKJFAJJRI-QFIPXVFZSA-N 486.663 3.891 0 40 JHAB CN(C)c1ccc(NC(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 16915048 YOFOHSNIJYZMTA-NRFANRHFSA-N 457.534 3.636 0 40 JHAB Cc1cc(Nc2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc4nc(C)sc4c3)CC2)n1 17012838 QZCFMTNCYIISGV-UHFFFAOYSA-N 480.619 3.958 0 40 JHAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(CCOc2ccccc2)CC1 18121670 COBPJDQOCKJHOM-UHFFFAOYSA-N 456.546 3.750 0 40 JHAB CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cccc(N2CCCC2=O)c1 19481124 XCSPEKMWGZBIJW-LJQANCHMSA-N 479.577 3.853 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccco5)nnnc4c23)CO1 20100248 FWPAAOKQKJDMAF-UHFFFAOYSA-N 452.540 3.528 0 40 JHAB COc1ccccc1[C@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2)CC1 20142321 QITXFIQUENDJAS-AREMUKBSSA-N 454.578 3.836 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20214186 CRLGULOJUYHMBF-XMMPIXPASA-N 483.012 3.950 0 40 JHAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3CCN(CC(=O)NCC(C)C)CC3)cc2)c1 22789372 CFPRCOUOSXEJRG-UHFFFAOYSA-N 468.667 3.783 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 23968112 OUWJKSLSTRWHEJ-UHFFFAOYSA-N 498.674 3.819 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608758 NZPULIVMLMNPJV-UHFFFAOYSA-N 478.014 3.660 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1nc(O)c2ccc(C(F)(F)F)cc2n1 25776852 FBRRAWDCUFWUIU-UHFFFAOYSA-N 461.444 3.773 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OC 30854212 JOXBGEWWUSNYDX-MRXNPFEDSA-N 481.014 3.776 0 40 JHAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1 32640140 FNAGPTSAAWIZFY-MSOLQXFVSA-N 484.430 3.703 0 40 JHAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)CC1 36147006 LUSDRKLCSMKUTO-UHFFFAOYSA-N 495.445 3.913 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2nc(N3CCC(C)CC3)sc2c1=O 38653124 BIIMYEJKSPRBCY-UHFFFAOYSA-N 487.607 3.569 0 40 JHAB COCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(Cl)cc1 40396105 FGTCMEYEJUCVMC-UHFFFAOYSA-N 491.935 3.972 0 40 JHAB COc1ccc(CN(C(=O)CSc2nncn2-c2cccc(NC(C)=O)c2)C2CC2)cc1 48235811 NDAORMQQEFRZHK-UHFFFAOYSA-N 451.552 3.518 0 40 JHAB C[C@@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]1C 62573986 ULUXDLBHMUHQSG-CBGDNZLLSA-N 479.620 3.834 0 40 JHAB CC(C)[C@H](NC(=O)Cn1nnc(-c2ccccc2I)n1)c1ccc(F)cc1 62591906 UPMQJXILNMSUCH-SFHVURJKSA-N 479.297 3.597 0 40 JHAB O=C(O)c1c(Br)ccc(F)c1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 62595198 HQDAGSWPOCMUIQ-UHFFFAOYSA-N 465.256 3.806 0 40 JHAB Cc1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c(C)c1 67317533 AMWYVFAVGHDUSU-UHFFFAOYSA-N 462.472 3.914 0 40 JHAB COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(C)cc2)c1 79112336 UXBGOOATMDNBGL-XMMPIXPASA-N 499.614 3.915 0 40 JHAB Cc1sc2nc(C(C)C)n3c(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nnc3c2c1C 100386519 LKDKFBPAKICYQK-UHFFFAOYSA-N 498.634 3.749 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=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 100664158 KRSNHIFJDNQGEF-GWSJXZFBSA-N 455.510 3.981 0 40 JHAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(C)c(S(=O)(=O)N4CCCCCC4)c1)(C3)C2 102851007 QLQRBZXGXFPQDC-QJMPUOCTSA-N 487.666 3.973 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 223507096 BBAQJVYXSIDDTB-QFIPXVFZSA-N 493.629 3.744 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 223511955 MUKHYADUPPQSMF-QFIPXVFZSA-N 493.629 3.744 0 40 JHAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223723613 ORBKCEHDFAQYHO-SFHVURJKSA-N 462.612 3.651 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c1 224167163 JXRRDLNDUXMOMM-UHFFFAOYSA-N 458.624 3.714 0 40 JHAB CCOc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 224362378 MQPMTQYPEQURBB-UHFFFAOYSA-N 474.623 3.560 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224654825 LZENSWLSVZWWMJ-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224788345 PGIJRTPURRLCJM-IBGZPJMESA-N 494.057 3.666 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1 224834823 GABOFVLNHJOXRV-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225025612 IPJBYJLENFOCJB-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cc2ccncc2)cc1 225173204 FLPNKGBMFATMCF-QHCPKHFHSA-N 453.564 3.864 0 40 JHAB COc1cc(N2CCOCC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1 225920109 KXHDOFVPIRCQCZ-UHFFFAOYSA-N 459.959 3.722 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252516168 QKKZJRGUJBBEID-DBXWQHBBSA-N 454.951 3.641 0 40 JHAB COc1ccc([C@H]2CN(C(=O)C3(C)CCN(C(=O)Cc4ccc(F)cc4)CC3)CCN2C)cc1 257200856 AFCVJVHZDPBION-XMMPIXPASA-N 467.585 3.521 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)cc3C)Oc3ccccc32)cc1 260841627 BCYYBRQCBNMZMJ-RUZDIDTESA-N 480.586 3.763 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(-c3cccc(NC(C)=O)c3)n2)c1 408637325 IKXIRWOEUYFWMR-UHFFFAOYSA-N 459.915 3.601 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2CC)cc1 409170913 XEEQWRYZCYXENQ-INIZCTEOSA-N 485.585 3.814 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(Br)c1O 409212244 QIJUJDWODURJNR-VGOFMYFVSA-N 458.330 3.789 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2ccncc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367088 DVDNGTWVBXEPQV-UHFFFAOYSA-N 451.592 3.823 0 40 JHAB CCOc1ccc(NC(SCCOc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409370528 SIPXPFHCLAWVDB-UHFFFAOYSA-N 455.536 3.571 0 40 JHAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(c2nc(C)cc(Nc3ncc(C)s3)n2)CC1 585263578 QHYPJICLRKEQDJ-NRFANRHFSA-N 496.612 3.886 0 40 JHAB COc1ccc([C@H](CNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1 604419542 IZOQMVDCLMTZBW-NVQXNPDNSA-N 496.567 3.956 0 40 JHAB COc1ccc(S(=O)(=O)CC(=O)N2CCCCCCN(Cc3ccccc3)CCC2)cc1 643561751 GMQAJJDKBNLSFC-UHFFFAOYSA-N 458.624 3.764 0 40 JHAB C[C@](O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1Cl 1388658 ZMWOWJYCJFEXHO-INIZCTEOSA-N 467.168 3.919 0 40 JHAB Cc1ccc(S(=O)(=O)Oc2nc3ccccc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1 1642633 YSONXTJQPCICTE-UHFFFAOYSA-N 470.528 3.782 0 40 JHAB COc1ccc2cnn(-c3nnc4c5ccccc5n(Cc5ccccc5)c4n3)c(=O)c2c1OC 2267937 FDQQDWVHZGGMFD-UHFFFAOYSA-N 464.485 3.744 0 40 JHAB CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O 4111454 WUWYCJSGVSRQJT-FQEVSTJZSA-N 477.590 3.632 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)CC1 4121656 JVYXJNKAHIWLLQ-UHFFFAOYSA-N 454.596 3.659 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1SC1CCCC1 4259381 BNGFREWPOFAEMX-YLFCFFPRSA-N 485.488 3.683 0 40 JHAB biogenic,in-vitro COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC(C)CC2)cc1 6408869 HOMOSZCBEVOBAA-DEOSSOPVSA-N 458.566 3.701 0 40 JHAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCOCC3)cc21 8596536 RPFQICHMOQAVFH-UHFFFAOYSA-N 464.946 3.873 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2cc(C(F)(F)F)ccc2OCC(F)(F)F)c1 8724877 CZHCLHFNIYVQDZ-UHFFFAOYSA-N 499.433 3.947 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccc(N2CCCC2=O)cc1 8936104 BENCJXMIFORFDF-UHFFFAOYSA-N 496.567 3.528 0 40 JHAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(c2ccc(Cl)cc2)CC1 9011916 GRZFBJCEJFMFGD-UHFFFAOYSA-N 470.957 3.767 0 40 JHAB Cn1c(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)nc2ccccc21 9156702 VHNZKJMVHHZTNR-VWLOTQADSA-N 498.608 3.933 0 40 JHAB O=C(c1cccnc1Sc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9172496 QZRFDWQRTXLBID-UHFFFAOYSA-N 475.542 3.658 0 40 JHAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 9209621 RYUSUEMTAGGEHC-VFNWGFHPSA-N 451.475 3.543 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1cccc(Br)c1 9227735 DYPLCVXVALENSH-UHFFFAOYSA-N 453.358 3.688 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 9262341 VYRXIZWDLFPSDS-UHFFFAOYSA-N 479.940 3.933 0 40 JHAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 9281927 SQDFRXAXAVGUDF-CIAFKFPVSA-N 455.518 3.889 0 40 JHAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CCN4C(=O)c5ccccc5C4=O)nc32)cc1 9344473 GUMUVDGSXXATQM-UHFFFAOYSA-N 466.501 3.532 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)cc1 9365455 WTRCMWHRYZPFEC-UHFFFAOYSA-N 478.549 3.921 0 40 JHAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 9411719 HVNASIPWPPCSLI-UHFFFAOYSA-N 470.982 3.550 0 40 JHAB COc1cc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@](=O)C3)cc(OC)c1OC 9413977 YOLNQYQPLAIEAR-HKBQPEDESA-N 461.927 3.566 0 40 JHAB Cc1ccc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)cc(=O)n2c1 9534918 XUYHSYWAYQFCLH-IBGZPJMESA-N 451.527 3.872 0 40 JHAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9612822 WNJYVPDUXMZDLA-GOSISDBHSA-N 486.977 3.666 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1CCSc2ccccc21 9730273 YVGQRUMGZQIILZ-OAHLLOKOSA-N 464.918 3.990 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9782353 MHBLJUCHOIKXLH-NRFANRHFSA-N 456.564 3.610 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1ccccc1C 9792512 IKJMIBBSBZVRFQ-UHFFFAOYSA-N 455.569 3.613 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3cccc4ncccc34)ccc2Cl)C[C@@H](C)O1 9812320 DYIAIEXWNMVOJV-HUUCEWRRSA-N 459.955 3.938 0 40 JHAB CN(C[C@@H](O)COc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Br)cc1 9849711 GESGODJBYFXXNK-QGZVFWFLSA-N 456.402 3.807 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)cc1C 10131360 XZJMARXPEDDPDW-UHFFFAOYSA-N 462.549 3.899 0 40 JHAB COC(=O)c1sccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 11123032 ABEMOXFOLMBMMK-UHFFFAOYSA-N 455.517 3.617 0 40 JHAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 11369617 WYJWJTQWGKWAAF-UQBPGWFLSA-N 474.542 3.802 0 40 JHAB CSc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 12037812 IDWQXVXKOUPTKD-UHFFFAOYSA-N 454.533 3.631 0 40 JHAB CCCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1cccc(C)c1 12552661 UUVRFTUNDVDSCY-UHFFFAOYSA-N 479.650 3.904 0 40 JHAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC1(c2ccc3c(c2)OCCO3)CCCC1 12719526 REQTWHWHJYBZPU-UHFFFAOYSA-N 473.455 3.716 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)c2cc(Cl)ccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 12782948 VUVNOKCBDOADKN-UHFFFAOYSA-N 485.327 3.914 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3ccsc3n2)ccc1C 12850731 YMHTZHRVCPNMSX-UHFFFAOYSA-N 483.571 3.637 0 40 JHAB Cc1ccc(-c2cc(C(=O)NC[C@H]([C@@H]3CCOC3)N3CCOCC3)c3ccccc3n2)c(C)c1 13008989 MVGKEKGYIAOGAW-JIPXPUAJSA-N 459.590 3.986 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nnnn3-c3cc(C)ccc3OC)n2)c(OC)c1 13120830 FXCIMDGINIRLNQ-UHFFFAOYSA-N 498.590 3.851 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2ccccc2)cc1 13508686 YBQOSKGPHBIWPQ-AREMUKBSSA-N 471.561 3.531 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2)C1 13580665 JOZHIFNIUGXLDL-CYBMUJFWSA-N 471.348 3.636 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 14135492 TUZQLKRXXBDRRG-UHFFFAOYSA-N 458.967 3.856 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 14302579 HSTUAUQPKUGSBY-GOSISDBHSA-N 484.574 3.785 0 40 JHAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)c1 15219273 OWWCBOAQDWJCDK-JDCXBEBJSA-N 487.606 3.944 0 40 JHAB CCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C 15221739 AWULHCZIAXTGHB-UHFFFAOYSA-N 466.987 3.993 0 40 JHAB C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC(C(=O)Nc2ccccc2)CC1 15550974 TXMHJLKOGISFRX-ZFGQVMFLSA-N 452.599 3.520 0 40 JHAB CC(C)[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4F)CC3)N2C1=O 15783358 JTJCDNHVGPTOAT-QFIPXVFZSA-N 479.581 3.522 0 40 JHAB CC(C)(CO)NCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 15946533 NVZXBLLARWOUER-UHFFFAOYSA-N 466.401 3.551 0 40 JHAB Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1C 16311951 SILOWLHIZBJXGX-UHFFFAOYSA-N 454.289 3.733 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3cc4c(cc3Cl)OCO4)c2)C1 16477067 AXLYWZFWXNNKFI-KBPBESRZSA-N 450.944 3.988 0 40 JHAB O=C(N[C@@H]1CCCc2ccccc21)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008336 MGWSRNTWCGLRRA-RPWUZVMVSA-N 452.551 3.909 0 40 JHAB COc1cc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)cc(OC)c1OC 21148615 DXSOXAOWYFKWOH-UHFFFAOYSA-N 450.491 3.660 0 40 JHAB Cc1cc2nc(C)c(CCC(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)c(C)n2n1 21533214 LUSCYMGVSQMRRP-UHFFFAOYSA-N 460.504 3.740 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)cc1 21797106 CHYYSQHQOIEULR-UHFFFAOYSA-N 461.522 3.685 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3Cl)N3CCC(C(N)=O)CC3)c(O)n2n1 22853822 VOJPXYXGGBCQMX-OAHLLOKOSA-N 454.383 3.652 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 25608387 ABWKMGOWHUUSJG-QGZVFWFLSA-N 466.607 3.679 0 40 JHAB CC(C)CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccc(Cl)cc2)c1 28444662 YKJXKTBREQXJRK-UHFFFAOYSA-N 473.378 3.748 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCC(c2ccccc2)c2ccccc2)c1 31423010 QGVZZQMXIXKFIX-UHFFFAOYSA-N 450.560 3.506 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 32990783 DPLCPQVTFDEXAN-UHFFFAOYSA-N 483.590 3.655 0 40 JHAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 33047645 SLDNNSQDGWWNGJ-UHFFFAOYSA-N 451.976 3.516 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccccc1 33725527 LMIYQNDIVSEGCK-KDSDTBODSA-N 496.588 3.987 0 40 JHAB COC(=O)[C@H]1SC(c2ccc(OC)cc2)=C(C)[C@H]2C1=C(O)C(=O)N2c1ccc(OC)cc1 35193507 BAVIXEUUQYKTQK-UGKGYDQZSA-N 453.516 3.951 0 40 JHAB O=c1c2cc(-c3ccc(F)cc3)nn2cnn1Cc1nc(-c2ccc(Br)cc2)no1 35527750 SMHLVKRGWUMUEN-UHFFFAOYSA-N 467.258 3.558 0 40 JHAB COC(=O)c1cccc(C2(C(F)(F)F)N=N2)c1OCCOCCOCCNC(=O)OC(C)(C)C 38600498 PEBFESZXMUDZTL-UHFFFAOYSA-N 491.463 3.591 0 40 JHAB in-vitro O=C(OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)C1CCN(C(=O)NC2CC2)CC1 40106437 VMBSZZSJXUZUOG-GOSISDBHSA-N 486.619 3.615 0 40 JHAB COc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)cc1S(=O)(=O)NC1CCCC1 62591896 HOBOVVXTQYKRGU-UHFFFAOYSA-N 494.573 3.816 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)NCc1cccnc1)CC2 95471279 MZGBFHBKCBMYCX-CRICUBBOSA-N 492.551 3.600 0 40 JHAB Cc1cccc2cc([C@H]3SCC(=O)Nc4c3c(O)nn4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c12 96117101 LTMNJWPQWULUCO-IFXJQAMLSA-N 454.552 3.643 0 40 JHAB Cc1nn(-c2ccccn2)c(C)c1[C@H]1SCC(=O)Nc2c1c(O)nn2[C@@H]1CCOC(C)(C)C1 96118170 UBFIHLMZCHZMTL-FOIQADDNSA-N 468.583 3.691 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3c4ccccc4CC[C@H]3C)C2=O)cc1OC 97993266 INQJRVRPHJYYSU-HAFIMRKLSA-N 495.601 3.698 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(Br)cc1 100547691 YBYMXJRUYYCGCE-KDURUIRLSA-N 468.303 3.944 0 40 JHAB O=C1c2ccc(Br)cc2C(=O)N1c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 101090939 WPNDTNHIUYXNTG-KFMSBCHRSA-N 465.303 3.785 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 107921019 YDQLYTYXTYLYRB-QGZVFWFLSA-N 467.595 3.591 0 40 JHAB COC(=O)[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C 118931073 PVOZZAQMWMLSIJ-BIDHLZCLSA-N 464.599 3.653 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)COc2ccccc2OC)cc1OC 222596344 VMIJOJCDELAYKM-SWEXZPIWSA-N 480.517 3.660 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 222868803 SNDLWMIYPXDKHE-MRXNPFEDSA-N 458.565 3.680 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223586408 CPANSKNIDFEUOG-IBGZPJMESA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(C)cc2)cc1 223738103 AEGRFLPTIZKHHV-UHFFFAOYSA-N 468.575 3.532 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224199428 RUKQTIYNLJYEOG-DEOSSOPVSA-N 495.645 3.858 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(OC)cc1)S(C)(=O)=O 224691147 FEGZZAQCSMHKET-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)cc1 224696714 VJNOCSWFOJDOPT-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB CC(C)(NC(=O)c1ccc(F)cc1)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCCC(=O)N2)C1 257297331 RGUGKDKTMKZHJX-HFZDXXHNSA-N 469.532 3.528 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccnc3)C2)ccc1Cl 257304855 SNKKBXJHVUFZQQ-RUZDIDTESA-N 458.002 3.954 0 40 JHAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257306069 SSTQSTGNMDLJOI-HXUWFJFHSA-N 463.553 3.529 0 40 JHAB O=C(c1cccc(-n2cnnc2)c1)N1CCC[C@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2 257335309 YJPLGNWPJUANIR-QHCPKHFHSA-N 451.914 3.942 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)c1 408541990 IRYQIGOWYYOCNX-MTJSOVHGSA-N 498.495 3.821 0 40 JHAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)CC1=O 408660153 LICUYCVWKMIOEW-LTSYSURUSA-N 490.943 3.918 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)cc1 408660905 MAALONNMEWLRKM-DSJHIJKISA-N 496.563 3.765 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1 408666722 ROIVZFLRGZWDBE-RTOPAQNCSA-N 462.502 3.610 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408674489 ZTFFKUAERKPQIW-NUEVYEGOSA-N 472.541 3.964 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCS(=O)(=O)c1cccc2ccccc12 408683899 MKLOFJQUWWVCEH-UHFFFAOYSA-N 461.923 3.848 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCCn4cc(C)ccc4=O)cc3)C2)cc1 585280257 LBSVPPGDJUWUDJ-LJAQVGFWSA-N 492.616 3.577 0 40 JHAB O=C(Cc1ccc(F)cc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643578371 ATBDAKBPMJIEMI-UHFFFAOYSA-N 468.569 3.674 0 40 JHAB COc1ccc([C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)c2oc(C)cc(=O)c2O)cc1 1547138737 QYRDWUYZPMUHNQ-FQEVSTJZSA-N 467.518 3.561 0 40 JHAB biogenic COc1ncc(-c2ccn3nc(N)nc3c2)cc1C(=O)N[C@H](C)c1ccccc1OC(F)(F)F 1775937491 PRNFQCKAJOAASO-GFCCVEGCSA-N 472.427 3.772 0 40 JHAB O=C(O)COc1ccc(C(=O)N[C@@H]2CCC[C@@H](Nc3ccccc3Cc3ccccc3)[C@@H]2O)cc1 1848357517 NBVZTTXQXFKZSH-SLQPCKNISA-N 474.557 3.865 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 833417 ADLLUNJONUGNEX-UHFFFAOYSA-N 454.504 3.670 0 40 JHAB NC(=O)c1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc2c1CCC2 918315 YFBFSCUNHPMOKR-UHFFFAOYSA-N 461.425 3.910 0 40 JHAB NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCCC2 945357 OJUJJTOIIHXRBG-UHFFFAOYSA-N 461.609 3.543 0 40 JHAB COc1ccccc1C(=O)OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 1509017 SBBSQKUHLTVBPD-OVKIHRCZSA-N 453.494 3.744 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)coc2c1 2116177 YGDPYFRQUMTOPV-QFIPXVFZSA-N 473.481 3.865 0 40 JHAB biogenic O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1sc2ccccc2c1Cl 2135700 OQRHMGOSTWQLLQ-UHFFFAOYSA-N 496.035 3.702 0 40 JHAB COc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1 2635426 GQFPEGJCZLPPSB-RUZDIDTESA-N 476.529 3.974 0 40 JHAB Cc1c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 3216049 LBPKLKCAOIVIDX-UHFFFAOYSA-N 476.558 3.562 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)NCc1ccccc1 3250539 OSXBCFDAPDUKRG-UHFFFAOYSA-N 484.961 3.565 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)sc2c1CC[C@@H](C)C2 3338134 UIXMKYJTLAYCKL-SGANQWHYSA-N 483.590 3.764 0 40 JHAB COc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 3530243 TUMBEULWEQVJNQ-UHFFFAOYSA-N 453.516 3.682 0 40 JHAB CSCC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 4127537 ASANFQYZKSHHKR-LBCJCTBSSA-N 497.620 3.959 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6462130 PBTBAGNDZZHPPS-GOSISDBHSA-N 487.557 3.558 0 40 JHAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1C 8582492 GSSOZZGMMSSAFC-FQEVSTJZSA-N 464.595 3.574 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)cc1 8725704 ZOTBRHNAKXFOJI-FQEVSTJZSA-N 485.587 3.801 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccs2)c1 9119670 BCLKTDDVRMEXEB-UHFFFAOYSA-N 452.579 3.773 0 40 JHAB COc1cc(NC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)cc(OC)c1 9130486 QJVHRMCZBRYCKZ-UHFFFAOYSA-N 451.527 3.782 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2F)cc1Br 9237798 YAJZGYLJSHUZPC-IAGOWNOFSA-N 478.347 3.895 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2F)cc1Br 9237800 YAJZGYLJSHUZPC-DLBZAZTESA-N 478.347 3.895 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NCc1c(F)cccc1F)c1ccc2c(c1)OCO2 9300899 PZPGYGKCJHCPRD-GFCCVEGCSA-N 457.458 3.749 0 40 JHAB O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)NC[C@H]1CCCO1 9394536 XQURZTHKBRPICV-QGZVFWFLSA-N 455.555 3.598 0 40 JHAB CCOc1ccccc1OCCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9397343 UPBOPTBHUHEIIY-UHFFFAOYSA-N 482.986 3.557 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)OCc2csc(N(C(C)=O)c3ccccc3OC)n2)c1C 9461938 GFWXKIGSVJMOLK-UHFFFAOYSA-N 457.508 3.925 0 40 JHAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)NC(=O)N[C@H]3CCCC[C@@H]3C)nc2s1 9507939 USBAYRSDMDJBNQ-YOEHRIQHSA-N 480.656 3.554 0 40 JHAB Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccc(F)c(Cl)c4)n3n2)c1 9569100 KCARXLIGKCWRRS-UHFFFAOYSA-N 457.918 3.856 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCSc3ccccc3)CC2)cc1 9593244 ZAGJSZGEYNAJAW-UHFFFAOYSA-N 460.621 3.589 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 9892550 VNMNESXOULATKQ-RIYZIHGNSA-N 450.516 3.888 0 40 JHAB CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc(F)cc2s1 10218837 FTSPYFGVNIFKOV-UHFFFAOYSA-N 467.563 3.723 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cn3cccc(C)c3n2)cc1 12535673 RHQKMHBVCBKKSI-UHFFFAOYSA-N 465.531 3.833 0 40 JHAB CCSc1ccccc1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCN(C)CC1 12553661 FFWYLHZPKSGYFB-UHFFFAOYSA-N 490.695 3.833 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(Cc1ccc(CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)cc1)C2=O 12569007 RXBSKWUCAGJXJS-SLWLCGIFSA-N 466.582 3.688 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccoc4C)n3N)[C@H](c3ccco3)C2)cc1 12569092 LDEQESWCJCCVDJ-IBGZPJMESA-N 478.534 3.632 0 40 JHAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cc(Cl)ccc1Cl 12780031 MXYIAGQGVYPMRW-JTQLQIEISA-N 496.420 3.751 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)c1 12802887 YGSZZMMJJHGPPR-UHFFFAOYSA-N 450.560 3.954 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)CC2)cc1 12925972 QJYRPQCDMCXRKY-LJQANCHMSA-N 472.607 3.805 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1C 12981705 BRYSZJTXRNEFHM-HXUWFJFHSA-N 468.623 3.533 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)C(=O)[C@@H]2C)cc1 12998801 MASAUPFWIJNRDW-PGRDOPGGSA-N 468.985 3.759 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 13146391 KITRFPPITWQSON-LLGFUMIMSA-N 486.540 3.950 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc(OC)c1O 13567312 YGFCEVWPBIZNSL-OAHLLOKOSA-N 453.520 3.568 0 40 JHAB O=C(CCC(=O)N1CCN(CCc2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1 13759411 CRZPJTZAUIQVDA-UHFFFAOYSA-N 455.628 3.691 0 40 JHAB CCC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135563 KFRKFDFNWHDMBO-MRXNPFEDSA-N 453.402 3.945 0 40 JHAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)n1C1CC1 14157538 YZXAXZZSBWTGRB-UHFFFAOYSA-N 493.655 3.614 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccccc1 15969176 WJHHXTHCLJXEMZ-SQVYLTPJSA-N 496.954 3.989 0 40 JHAB biogenic Cc1cc(Nc2ccccc2)nc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)n1 16994433 BPDFSSREWAUSKN-UHFFFAOYSA-N 451.596 3.965 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1 17190430 CAXQOLVADYXGQD-NRFANRHFSA-N 490.423 3.884 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCCN(C)c1ccccc1 17826605 HBKHSXYUNOMUSI-UHFFFAOYSA-N 457.530 3.748 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCc2ccccc2C1 19499598 PRHKOZQJAQETAB-HSZRJFAPSA-N 472.549 3.536 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1OC 20005712 FRPJJTQXAUOHFI-HYBUGGRVSA-N 496.629 3.731 0 40 JHAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCCC3)cc(=O)oc2c1 21578063 IFPXCNHJXVCZPM-UHFFFAOYSA-N 484.574 3.699 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(C(C)(C)C)cc4)CC3)n2)cc1 22230733 YQHPLAHOKPBSAR-UHFFFAOYSA-N 464.566 3.766 0 40 JHAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929944 NCJMXQFMHWXVAF-NDEPHWFRSA-N 498.631 3.840 0 40 JHAB Cc1ccc(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)cc1 23126047 JYSRISVGFXIFRT-UHFFFAOYSA-N 495.583 3.602 0 40 JHAB CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1-c1cccc(Cl)c1 24144500 BAOHSGFJOBXNGU-UHFFFAOYSA-N 486.041 3.934 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2c(C)cc(=O)oc2C)cc1OC 26012313 URPIBIMCXJJTJO-SFHVURJKSA-N 496.541 3.870 0 40 JHAB CCN(CC)c1nc(NCC(C)C)nc(Oc2ccc(=O)n(Cc3ccc(Cl)cc3)n2)n1 27679667 JUDLHVKICNJTSO-UHFFFAOYSA-N 457.966 3.836 0 40 JHAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1C(=O)c1ccccc1 28207061 CEDYKBOXZQVMOC-OAQYLSRUSA-N 475.614 3.785 0 40 JHAB Cc1cc(=O)c(C(=O)NCc2ccc(-n3cccn3)cc2)nn1-c1cccc(C(F)(F)F)c1 32925655 JRZISOIWVVHUHP-UHFFFAOYSA-N 453.424 3.675 0 40 JHAB COc1ccc(Cc2nn3c([C@H](CCCc4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC 34247590 MYTWFJKBZGMYCS-GHTZIAJQSA-N 476.577 3.821 0 40 JHAB in-vitro CC(C)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCc1ccc2c(c1)OCO2 36575510 AGLFPOPHBHDAFB-JOCHJYFZSA-N 476.558 3.887 0 40 JHAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCCSc1ccc(Cl)cc1 37171557 KYEMTTMTMIUKPO-HSZRJFAPSA-N 457.983 3.937 0 40 JHAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)[C@H]1CC(=O)N(c2ccccc2)C1 38693585 BBHWQQVULPETKG-IBGZPJMESA-N 493.560 3.959 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)cc1 40399904 XYAAJFAXZQEERL-OAHLLOKOSA-N 474.304 3.893 0 40 JHAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)O2 64988405 XXFSLZBHVFRSQW-QHCPKHFHSA-N 485.606 3.567 0 40 JHAB O=C(CC(F)(F)F)N1CCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)CC1 68793205 NCWNINBFIDLJKF-UHFFFAOYSA-N 469.678 3.794 0 40 JHAB COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4c2cnn3cccnc23)cc1 95475919 SJTAGZJPBRSWJZ-INIZCTEOSA-N 469.453 3.961 0 40 JHAB COc1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(S(=O)(=O)N2CCCCC2)c1 96305796 HZMSNIJNDPQKOK-UHFFFAOYSA-N 478.636 3.711 0 40 JHAB COCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Br)ccc21 100872517 IWZTVUWUWUGIFT-XDOYNYLZSA-N 481.368 3.879 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 107929151 OEBCJCDFXAQRBS-UHFFFAOYSA-N 468.531 3.908 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222669690 CQEKGJCERXGVIR-GOSISDBHSA-N 482.558 3.894 0 40 JHAB C[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222677832 BTOXVIHFLUSLIT-KRWDZBQOSA-N 452.532 3.774 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)c(Br)c1 223404244 LTCDXRCQUDGEFB-HXUWFJFHSA-N 477.399 3.952 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 224091343 RJJGLYYBESACJX-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB COc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 224108892 OKMORGKFUGFCEC-UHFFFAOYSA-N 466.987 3.578 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1Cl 224193430 UEILAMZPRYPTAP-INIZCTEOSA-N 471.406 3.898 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NCC(C)C)cc1 224468218 PVVYHQCZNKXJOZ-IBGZPJMESA-N 473.573 3.998 0 40 JHAB COc1cc(N(CCCC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)c(OC)cc1Cl 224917422 RGVDLDSIZIGPSG-UHFFFAOYSA-N 499.029 3.715 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225117468 ABBRTHOESVCIKE-HNNXBMFYSA-N 498.026 3.928 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1 225943082 MLEYOKRSKIMEJO-SJCJKPOMSA-N 455.349 3.546 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644434 RXMMEWSBLGJVDU-DOUCHOMGSA-N 482.536 3.716 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500398 JORQLLYKFZWWQW-DNVJHFABSA-N 480.613 3.855 0 40 JHAB C[C@]1(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)CC(c2ccccc2Cl)=NO1 257233937 GRLDVCMQYVHDME-MZNJEOGPSA-N 452.942 3.589 0 40 JHAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(-n3nc(C)cc3C)c1)C2 257256590 KMDKOSVFMXAICF-STROYTFGSA-N 471.605 3.513 0 40 JHAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CC3CCOCC3)C[C@H]21 257275958 NRSPWNGMSIMDPR-CHQQOIJLSA-N 457.567 3.958 0 40 JHAB Cc1nccn1[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccc(OCCN3CCCCC3)cc2)[C@H]1O 257327820 XCVZPZJCTBGCDQ-UBFVSLLYSA-N 454.615 3.673 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@H]1C)S(=O)(=O)c1ccc(F)cc1 260740194 MAMILHHODIMMPX-CYBMUJFWSA-N 455.349 3.577 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1 408555958 YCUFRNLODYHXJB-HXUWFJFHSA-N 458.580 3.828 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c(C)c2)CC1=O 408643730 RJVAJPQOHBMZKN-MMEPBXMFSA-N 484.552 3.827 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 408654997 HDWSEXCFEKVPOZ-KRWDZBQOSA-N 472.925 3.688 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1O[C@@H](C)C(=O)O 409021056 XIHMNGKYZAJKQX-PFHZTYADSA-N 484.530 3.839 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409057747 MCRGNSOEFSRBLA-GWLUTCJNSA-O 452.893 3.504 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409340058 PRNZVMLICFOWPW-GOSISDBHSA-N 451.596 3.548 0 40 JHAB COC(=O)C[C@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1coc2ccccc2c1=O 524729485 VPVNVKIUXCWZDK-NRFANRHFSA-N 487.508 3.705 0 40 JHAB biogenic CCn1c(CCC(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)nc2ccccc21 643554426 SNYZYFLDUFYDHH-UHFFFAOYSA-N 461.610 3.706 0 40 JHAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCc3ccnn3C)CC2)C1=O 643562729 NKEOGTFKJDTTIL-UHFFFAOYSA-N 466.626 3.615 0 40 JHAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCCn3cccn3)CC2)C(=O)N1 643563097 UQSFPPNGLTYZLJ-OAQYLSRUSA-N 452.599 3.582 0 40 JHAB O=C1NCCOCCOc2ccc(C(=O)NCCc3ccc(F)cc3)cc2Cc2cccc1c2 643573611 ZUBYEPLECGEUEL-UHFFFAOYSA-N 462.521 3.528 0 40 JHAB COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1OCc1ccccc1 720145 JSUAHKYEAIALJT-WMZHIEFXSA-N 452.507 3.624 0 40 JHAB biogenic CCc1cccc(C)c1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 1325699 BLRPDDRFRZQHMI-UHFFFAOYSA-N 476.606 3.908 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 2638618 KANCPRWTQJEQSC-NRFANRHFSA-N 459.612 3.628 0 40 JHAB CCCn1nc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c2ccccc2c1=O 2648662 BIPHIYFLZQTDFD-ZDUSSCGKSA-N 464.547 3.586 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC 3212875 JNFCTUIBZZODTJ-KPKJPENVSA-N 460.552 3.539 0 40 JHAB NS(=O)(=O)c1ccc(N/C=C2/C(=O)N(c3ccccc3Cl)C(=O)c3ccccc32)cc1 3273958 WMGYXTCELDVHKR-QGOAFFKASA-N 453.907 3.627 0 40 JHAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(I)cc3)cc2)n1 3321435 LIHYOUCXVQGXPX-UHFFFAOYSA-N 475.286 3.889 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 3380600 OHPARNBOWUOQJD-MRXNPFEDSA-N 478.530 3.531 0 40 JHAB Cc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1 4400126 IYJMSEMFSSBVGH-UHFFFAOYSA-N 471.604 3.837 0 40 JHAB aggregator COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OC)c1OC 6025667 LIFPERBZIXQFTD-IZZDOVSWSA-N 487.534 3.770 0 40 JHAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 8848924 CIDCWNCAMRGERK-QHCPKHFHSA-N 498.988 3.905 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1 9063714 YCBLBMNADWHMGK-UHFFFAOYSA-N 462.905 3.903 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 9094847 LXTWSNIPBTTXRH-QFIPXVFZSA-N 471.966 3.827 0 40 JHAB CCCCc1ccc(-n2c(-c3cccc(OC)c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9158426 NCHFJCHJJOUCLA-UHFFFAOYSA-N 457.534 3.694 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2C[C@H](C)O[C@H](C)C2)cc1 9203176 ZIVCBGYTXRMTJB-CALCHBBNSA-N 492.644 3.731 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc(C)c1C 9402964 FMKROKFBFAAOEJ-INIZCTEOSA-N 450.582 3.581 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 9423566 FFZPMNKNCANKIU-DEMACUESSA-N 476.960 3.977 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9458735 XIPJFVLQFHAEMC-FIXSFTCYSA-N 488.496 3.762 0 40 JHAB CCOC(=O)C1=C(C)Nc2nc(-c3cc(OC)cc(OC)c3)nn2[C@@H]1c1ccc(OC)cc1 9496163 JTCNUWLZNHJUCE-OAQYLSRUSA-N 450.495 3.823 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 9594154 JVYVZXSOXXHOQO-UHFFFAOYSA-N 475.505 3.932 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccccc3Cl)o2)c1 9703314 MHIZCJYIBXEUCL-UHFFFAOYSA-N 495.026 3.829 0 40 JHAB C[C@H]1Cc2cc(C(=O)COc3ccccc3C(=O)Nc3ccccc3)ccc2N1S(C)(=O)=O 9727204 ICYFTVMUBNGKAQ-KRWDZBQOSA-N 464.543 3.911 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9728895 NAUVJYHSSZCUGF-UHFFFAOYSA-N 452.363 3.888 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)[C@H](C)Cc2cccs2)cc1 9782099 PUBRGUYXVMADPB-QGZVFWFLSA-N 455.580 3.581 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2N2CCCC2)cc1 9847262 QMCQYDIRAIWKJC-UHFFFAOYSA-N 451.552 3.678 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CC=C(c2ccccc2)CC1 10027827 GVUORQPKKZUAGP-UHFFFAOYSA-N 482.602 3.565 0 40 JHAB C[C@@H](C(=O)NCCCN1CCCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 10111266 SKHQEQUYVFMFBE-HNNXBMFYSA-N 450.432 3.530 0 40 JHAB CCn1/c(=N\C(=O)c2ccccc2I)sc2cc(C(=O)OC)ccc21 12180915 AVVQUNHXZZOOQT-CZIZESTLSA-N 466.300 3.855 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)Nc1cccc(C(=O)NC2CC2)c1 12216284 GIVZGPFKSMFXSU-UHFFFAOYSA-N 480.594 3.533 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2 12532620 WHKVGLIMYJJTAG-TVHGACNRSA-N 461.002 3.970 0 40 JHAB O=C(CCNC(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 12557399 KZTPFKHDXVTHEF-UHFFFAOYSA-N 498.649 3.610 0 40 JHAB COc1ccc(OCCOC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 12605413 WQTJPXMMCHAMEY-UHFFFAOYSA-N 485.514 3.503 0 40 JHAB CCCc1ccc([C@@H](NC(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)C(C)C)cc1 12781772 HMUKWQQHHJOGLZ-VWLOTQADSA-N 485.650 3.619 0 40 JHAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12782287 FORGBSOTUGBRAM-UHFFFAOYSA-N 484.405 3.879 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c(C)c1 12798554 WHIHLDAPMRADSP-UHFFFAOYSA-N 486.410 3.981 0 40 JHAB CC1=CC2=NC(=O)C[C@](C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(Cl)cc3)N2C=C1 12880239 HJDJBWRSFWFPMA-RUZDIDTESA-N 468.985 3.591 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O 12882920 YHILQRNEEWBEPE-DEOSSOPVSA-N 466.541 3.659 0 40 JHAB O=C([C@@H]1CN(C(=O)CCc2ccc(-c3ccccc3F)o2)c2ccccc2O1)N1CCOCC1 12891761 GDYLKLCYBIYMDN-DEOSSOPVSA-N 464.493 3.671 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)c(OC)c1OC 13567300 QMFMLDKVHNEFAD-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB O=C(Cc1csc(-c2ccsc2)n1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 15713733 BCILISCXPJNSHW-NTUHNPAUSA-N 459.618 3.559 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(OC)c1 16635268 ZFKLRVQIRHEQPI-UHFFFAOYSA-N 454.548 3.896 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cn3)on2)cc1 17227071 AQCRIMKAICUNKF-UHFFFAOYSA-N 458.565 3.560 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1cc(I)c(O)cc1[C@H](NC(C)=O)CC2 17289589 NTJNSPIBKNYJBX-OAHLLOKOSA-N 483.302 3.813 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 18244630 VTMGKBOOFLTQIP-BGYRXZFFSA-N 452.894 3.540 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12 19236420 WNBXXKIVGITGOA-VWLOTQADSA-N 487.583 3.989 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 19943618 FAENQZNQPKNKBU-UHFFFAOYSA-N 479.602 3.519 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Cl 20013999 YWJHLRCLJSEUFB-UHFFFAOYSA-N 454.829 3.766 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1C 20017370 DAVMBJKEOTWUAG-CQSZACIVSA-N 456.486 3.850 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1OC 20490166 PSQAAHIBJDAISN-UHFFFAOYSA-N 454.548 3.801 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1OC 20573875 WFNBENJRMLMXBQ-AREMUKBSSA-N 489.553 3.622 0 40 JHAB COc1ccc(CN2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC2)c(OC)c1OC 20724806 CHFYTPVTZJASBP-OAQYLSRUSA-N 473.957 3.791 0 40 JHAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 23055239 QQQYENIRZKYDTA-QFIPXVFZSA-N 459.612 3.810 0 40 JHAB CC(C)n1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12 23126115 BVKVDZGKUJBKPQ-UHFFFAOYSA-N 497.958 3.905 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23155007 GTIHEWNJTSRSHD-YADHBBJMSA-N 494.032 3.520 0 40 JHAB CCCCn1c(CCC(=O)N(Cc2ccccc2F)C2CC2)nc2c1c(=O)[nH]c(=O)n2CCCC 24769103 MQGMVBHZEBMSJX-UHFFFAOYSA-N 483.588 3.749 0 40 JHAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cn1c(COc2ccccc2)nc2ccccc21 28715034 ALTXRXDLMVJWTI-UHFFFAOYSA-N 453.502 3.510 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)CCOc3ccccc3Cl)C2)s1 29193072 PEQZUCUKJATXSX-MRXNPFEDSA-N 457.017 3.648 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)Oc2ccc(Cl)cc21 30944278 ZYFFAUZJBRKHIG-NRFANRHFSA-N 456.951 3.773 0 40 JHAB Cc1cc(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)cc(S(=O)(=O)N(C)C)c1C 31894804 WDSBCVSOVIJGQJ-HXUWFJFHSA-N 482.021 3.913 0 40 JHAB COc1ccc(Nc2nc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)cs2)cc1 32738762 IRPWCSQIFCQESS-UHFFFAOYSA-N 465.528 3.642 0 40 JHAB COc1cccc(-c2nc(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cs2)c1OC 32806068 LWQRSJBGMFOUPT-UHFFFAOYSA-N 491.610 3.863 0 40 JHAB O=C(Oc1ccc2cc(Br)ccc2c1)c1sccc1S(=O)(=O)N1CCOCC1 32847783 YITHWKOBDMEZRA-UHFFFAOYSA-N 482.377 3.904 0 40 JHAB Cc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C5CC5)no4)c(=O)c32)c1 33281215 GWBRITYPTMVDEH-UHFFFAOYSA-N 468.517 3.915 0 40 JHAB CCS(=O)(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccco1 35684036 GCWCJVJKKMFANP-FQEVSTJZSA-N 459.549 3.581 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)C1 35823967 JDUSWMFZMSAGGP-CGTJXYLNSA-N 450.461 3.959 0 40 JHAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccsc1 38620187 QAYRXEJQZYSTBJ-OAQYLSRUSA-N 453.539 3.909 0 40 JHAB COc1ccc(/C=c2\sc3nc4cc(Br)c(Br)cc4n3c2=O)cc1OC 39389331 FWPLKABYJQNZLF-SOFYXZRVSA-N 496.180 3.999 0 40 JHAB Cc1noc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)c2)n1 40152556 PPXJMNFXBUCMOE-UHFFFAOYSA-N 466.563 3.573 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)c1 57427921 JXOQBPQSIDXBNI-UHFFFAOYSA-N 455.923 3.574 0 40 JHAB CCCOC(=O)c1cc(Br)ccc1NC(=O)CCN1C(=O)COc2ccccc21 58158084 HOSLSSFQQQGNLR-UHFFFAOYSA-N 461.312 3.770 0 40 JHAB O=C(c1ccc(Cl)cc1I)N1CCC(c2n[nH]c(C3CC3)n2)CC1 58332128 CLNWBXNPUYYKMP-UHFFFAOYSA-N 456.715 3.960 0 40 JHAB COc1ccc(NC(=O)c2ccc(CN3CCSCC3)cc2)cc1S(=O)(=O)N1CCCCC1 62602465 SXGHGSSOQQXKIP-UHFFFAOYSA-N 489.663 3.671 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287584 ZIYXTNMKLSGPLI-DEOSSOPVSA-N 499.011 3.650 0 40 JHAB Cc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 89690520 HVSIXNUHAJZRHN-HNNXBMFYSA-N 456.395 3.635 0 40 JHAB CC(C)c1sc(Br)nc1C(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96113852 JHORPVNNKJXCMV-ZDUSSCGKSA-N 463.357 3.838 0 40 JHAB biogenic Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)n1 96504075 BVXPPXLLMIGELP-DNBMOPEISA-N 450.524 3.742 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl 101164179 UYFVJFJYHFPVPS-UHFFFAOYSA-N 459.959 3.621 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102032250 HYDDYGNLINCVTC-FNZWZJOASA-N 463.596 3.936 0 40 JHAB COc1ccccc1C(=O)NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102265456 VMOOTJLFVWKXGC-ZNAOMFPMSA-N 464.356 3.619 0 40 JHAB O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)N3CCCN3[C@H]2C(=O)N1c1ccc(Br)cc1 102686787 SRCXNUZLSXTUNZ-KZNAEPCWSA-N 491.183 3.747 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)cc1 102692238 WOGYELRYDAWLLJ-YUOVDFJASA-N 451.032 3.842 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)c1ccc2c(c1)OCO2 223321803 ZHRAKSHDYXMOEV-KRWDZBQOSA-N 476.595 3.889 0 40 JHAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1 224318922 JBMKUYOUTDWPCF-OAQYLSRUSA-N 485.650 3.512 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1C(=O)N1CCOCC1 224324552 MIBKTCMNJLKISH-UHFFFAOYSA-N 468.600 3.934 0 40 JHAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 224350355 KPRSOZUVCFRVNE-UHFFFAOYSA-N 458.624 3.685 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224736265 HADIEBVPEOIGLL-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3cc(C)ccc3OC)S(C)(=O)=O)cc2)cc1OC 224766444 JRIKIIMETPJFMN-UHFFFAOYSA-N 498.601 3.917 0 40 JHAB C[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224823676 PNDQWPWGNIECID-QGZVFWFLSA-N 484.540 3.725 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(OC)cc1)S(C)(=O)=O 224845206 RCAAHHBFMIAKSW-XMMPIXPASA-N 473.639 3.542 0 40 JHAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(OC)c(S(=O)(=O)N3CCCCC3)c1)CCCC2 224994740 FMDPTQHQBKBSDE-UHFFFAOYSA-N 494.635 3.558 0 40 JHAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994318 YNBHVIMDPLHGGA-UHFFFAOYSA-N 452.609 3.761 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CCN2C(C)=O)cc1 257215843 CRXFINWKZFKAFK-DEOSSOPVSA-N 460.534 3.888 0 40 JHAB O=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)[C@H](c2cccc(F)c2)CN1 257248197 JCPLNZGDTGIZBB-QFIPXVFZSA-N 459.525 3.885 0 40 JHAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1 257288483 PUJGUPYKWJDMSO-NRFANRHFSA-N 463.553 3.529 0 40 JHAB CCn1ccnc1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 257291753 QILRJJKYAXMKSJ-SANMLTNESA-N 488.076 3.690 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@H]1C)S(=O)(=O)c1cc(C)ccc1OC 260749352 UXBQLDGDIUNBIK-OAHLLOKOSA-N 481.412 3.755 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260789799 MQQNVEPQLSPMFV-OAQYLSRUSA-N 499.677 3.800 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 260884919 JZYRERHVFFRUND-SFTDATJTSA-N 495.645 3.938 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)c(C)c1 408552830 VWOOMTIZYBEORM-XDHOZWIPSA-N 454.504 3.700 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C 408597779 YDIAUXUOKIZNSP-NSHDSACASA-N 450.866 3.981 0 40 JHAB COc1cc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(OC)cc1Cl 408619766 NFDUGGIXPSELDH-UHFFFAOYSA-N 466.865 3.781 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c1 408643832 RYDLECYXZGMEKJ-QGZVFWFLSA-N 470.481 3.763 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)cc1 408648224 WFCAEGDXPODMEM-UHFFFAOYSA-N 476.327 3.617 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408656794 JFFOEGMOECBPLU-NRFANRHFSA-N 480.561 3.913 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408665779 QGMDAIDHUHGKML-BMHXQBNDSA-N 484.430 3.812 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c(C)c2)CC1=O 408668796 RCMMFIKKQJIVPJ-HOJAQTOUSA-N 476.529 3.642 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(OC)ccc4ccccc34)c2=O)=N1 409034250 QAXOLJLNMCZOPN-ZMIGGIFCSA-N 484.577 3.960 0 40 JHAB COCCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409058536 NSSPMIWHRRDMTJ-UHFFFAOYSA-N 465.786 3.600 0 40 JHAB O=C([C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 506071011 JSKKDBOAEIHDIW-KBPBESRZSA-N 493.436 3.785 0 40 JHAB O=C(Nc1ccc2c[nH]nc2c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1 589942359 UMNDKKMHSNJRGA-CQSZACIVSA-N 469.386 3.569 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccccc3OC)cc2c1 880065 SUAMVLXGTARBDC-LJQANCHMSA-N 453.564 3.923 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)c(C)c1 884999 FSNDAZVUEDRZBK-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCO1 925502 ZXGQFRQXOJZGMS-LJQANCHMSA-N 498.630 3.828 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375455 MHQCHZNRBCZRDV-QHCPKHFHSA-N 488.592 3.848 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C)ccc12 2103002 IEHLEPKJVREKNN-VGSWGCGISA-N 451.519 3.993 0 40 JHAB biogenic COc1ccc(OC)c(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1 2692286 BGXAEIQMPHAXSP-UHFFFAOYSA-N 461.503 3.871 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2 3506011 MAOSYWMLJVPLTL-UHFFFAOYSA-N 488.529 3.541 0 40 JHAB COc1c(C)cc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c(C)c1C 8609788 VTRMGTUTHHCBJU-UHFFFAOYSA-N 468.579 3.715 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8779725 YZHKQBRMUVWZOX-QGZVFWFLSA-N 452.536 3.503 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 8918095 QHRPVAVMPKDHJT-HAWMADMCSA-N 460.534 3.945 0 40 JHAB biogenic CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1 8972626 XJZCBAWXWMPCRT-INIZCTEOSA-N 463.969 3.949 0 40 JHAB CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl 9124541 FBLAUQDZTAXOGF-CQSZACIVSA-N 464.397 3.553 0 40 JHAB O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 9128633 KEGXWXYCFUSLKI-UHFFFAOYSA-N 457.895 3.687 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1 9222174 IZIAFYBJQHQJKS-NRFANRHFSA-N 457.530 3.977 0 40 JHAB CN(C(=O)c1ccccc1SCc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9223959 NXQWYKNWNSKOED-UHFFFAOYSA-N 490.560 3.875 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccc(F)cc2)cc1 9281944 FGWNJHUEYKTYOZ-ZFFYZDHPSA-N 481.483 3.790 0 40 JHAB COCCCNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 9288339 UBTAJDXDYKQDNS-UHFFFAOYSA-N 452.532 3.878 0 40 JHAB CCn1c(CN2CCC[C@@H]2c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 9467485 FCHIJWQNOZEBQI-OAQYLSRUSA-N 472.611 3.661 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)C1 9467735 UYMUUXFSVKFNQJ-IRLDBZIGSA-N 472.994 3.532 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 9507947 CTBAEFFFPKKPJT-UHFFFAOYSA-N 474.951 3.582 0 40 JHAB CSc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)s1 9508878 WMONYOOFCCVDAY-UHFFFAOYSA-N 460.562 3.972 0 40 JHAB Cc1nc(-c2ccccc2)c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)s1 9580226 UVRYCDAJWSAZNQ-SFQUDFHCSA-N 453.589 3.877 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3sccc3c2=O)cc1OC 9683487 HNWOOZLVEJTSHD-QGZVFWFLSA-N 480.571 3.915 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 9794103 YNJHZIPKDSYFPN-INIZCTEOSA-N 485.635 3.823 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(Br)ccc21)Nc1ccccc1 9938722 ZRIYFHYJKKOTOI-UHFFFAOYSA-N 450.292 3.554 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2)cc1 9973113 LEGJUWRVKZDOEZ-VXKWHMMOSA-N 461.470 3.778 0 40 JHAB COc1cccc(C2=NN(C(=O)CNCCO)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 10435198 WSYSORJHOQTQPQ-MHZLTWQESA-N 495.583 3.808 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCC(Cc3ccccc3)CC1)n2CC(C)C 10740968 UDOZSWGTBMTAJD-UHFFFAOYSA-N 493.652 3.756 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2nc3ccccc3n2CC)c1 11421525 QNIQEDADRPFIKL-UHFFFAOYSA-N 476.624 3.826 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4ccc(F)cc4F)nc32)c1 11695411 UXTWAUTXHNLLHR-UHFFFAOYSA-N 461.432 3.854 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)O[C@@H](C)C(=O)NC1CCCCCC1 11766670 GADMDJSMXRLFEM-KXBFYZLASA-N 467.404 3.974 0 40 JHAB O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2)c1cc(-c2ccc3c(c2)OCCO3)on1 11916038 MCMDVIBZGPKKPO-HNNXBMFYSA-N 495.557 3.824 0 40 JHAB CC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 12553106 YRPMTIYBCOTVGV-AWEZNQCLSA-N 450.461 3.940 0 40 JHAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12574483 HGYJOCNDASDERN-UHFFFAOYSA-N 483.352 3.669 0 40 JHAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1cccc(I)c1 12781880 GUJLSPWQOBAINF-MRXNPFEDSA-N 456.349 3.972 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 12833735 FBONVMPFPPCGNJ-GFCCVEGCSA-N 467.576 3.981 0 40 JHAB CCCCCN(C(=O)CCC(=O)OCc1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12849456 CJWGMOACWKLMJD-UHFFFAOYSA-N 493.004 3.619 0 40 JHAB CCOC(=O)c1sc2nc([C@H](C)Sc3nnc(NC[C@@H]4CCCO4)s3)[nH]c(=O)c2c1C 12919207 VOCIYNJWFAFLHD-QWRGUYRKSA-N 481.625 3.765 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13508142 KTZSGGBPBGEEAX-VWLOTQADSA-N 490.560 3.636 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2 13711489 IWYAKQGEPVLTQJ-QGZVFWFLSA-N 464.609 3.987 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2cccs2)oc1NCCCn1ccnc1 13731197 MPOQOPOCVHQAEX-UHFFFAOYSA-N 472.548 3.706 0 40 JHAB COc1ccc(NC(=O)CNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)c1 14121321 SLUJHSPKHUMYCJ-UHFFFAOYSA-N 486.390 3.658 0 40 JHAB Cc1cc(I)ccc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 14400594 KVMDKJADWUYYLM-UHFFFAOYSA-N 490.338 3.924 0 40 JHAB Cc1ccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 14697617 MYMICWQDTXUFDR-UHFFFAOYSA-N 488.588 3.778 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(C)nc3ccccc23)c(=O)[nH]c1=O 14699599 JEURDUPWNFFREM-UHFFFAOYSA-N 487.560 3.631 0 40 JHAB O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)Nc1ccccc1 15390666 FDNVQTAOEOBLIO-UHFFFAOYSA-N 456.502 3.808 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 15536527 AUXCJJCWLAAWAD-UHFFFAOYSA-N 462.735 3.669 0 40 JHAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1ccc(I)cc1 16400896 GXVDSWYMEDQZDL-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(CC)c3)nc2O)cc1 16840686 PKUVESQIWPCGLP-UHFFFAOYSA-N 457.577 3.871 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)N=C2N=C(CCCO)NN2[C@H]1c1ccccc1Cl 17243191 XCTXEUBDJQWTEZ-NRFANRHFSA-N 453.930 3.663 0 40 JHAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2ccccn2)CC1 18219800 CEZFLGCYJJBYFT-MHZLTWQESA-N 465.557 3.765 0 40 JHAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 19962183 FQQLFFCWTMLGLV-QFIPXVFZSA-N 468.513 3.967 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 20049181 DRIPKXHHPWLBPS-DYESRHJHSA-N 476.595 3.525 0 40 JHAB CCOc1cc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc(OCC)c1OCC 20353395 ZGWQUPYEUOKCFZ-UHFFFAOYSA-N 487.622 3.842 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCc2ccccc2C1 20453847 RXWIPKHYKNGTGC-UHFFFAOYSA-N 477.424 3.576 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5ccccc5F)CC4)[nH]c(=O)c23)C1 21882445 QOZQIKHAIXTDEY-OAHLLOKOSA-N 454.571 3.530 0 40 JHAB O=C(CN1CCN([C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)CC1)NC1CC1 22793221 NGRBSBGIJWUCEF-JOCHJYFZSA-N 494.945 3.935 0 40 JHAB O=C(CN1CCN(Cc2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1)NC1CC1 22918864 DJWCFCTVTANRSH-UHFFFAOYSA-N 464.013 3.648 0 40 JHAB COc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O 23108735 PKKQKNMGXASWDG-UHFFFAOYSA-N 461.547 3.768 0 40 JHAB CCOc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC(F)F 24839612 QCPUQSTUXPTFBB-UHFFFAOYSA-N 455.479 3.828 0 40 JHAB CCOC(=O)Cc1cs/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccc(C)cc1 27028093 HIVBTSBUUQIMQB-QPLCGJKRSA-N 462.575 3.983 0 40 JHAB CCN(CC)C(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 28294033 FGDRAAQYEXEWNP-ZDUSSCGKSA-N 455.795 3.507 0 40 JHAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(Cc2nc(-c3cccs3)no2)CC1 29029409 XOKHRINCGROMRI-UHFFFAOYSA-N 460.943 3.571 0 40 JHAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 30849537 IULYEOVLTVRABH-UHFFFAOYSA-N 452.979 3.770 0 40 JHAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCn1c(-c2ccc(C)cc2)n[nH]c1=S 30884571 ILPMQCKYJNLKJC-HXUWFJFHSA-N 463.563 3.688 0 40 JHAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 31044124 VAMBEHZAPYHZGG-FBPBVXOASA-N 463.607 3.689 0 40 JHAB biogenic O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32719554 NJNDKOCJZRYXKL-FQEVSTJZSA-N 452.507 3.679 0 40 JHAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 32830418 PSJHOHOEVXBCEQ-UZTOHYMASA-N 489.528 3.725 0 40 JHAB C[C@H](OC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)C(=O)N1CCC(Cc2ccccc2)CC1 32842865 LZSLBHWMOVDWHC-VQTJNVASSA-N 464.562 3.604 0 40 JHAB CC(C)[C@H](NC(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc2c(c1)OCCO2 32889545 QBQNQPYMMQBQQE-URXFXBBRSA-N 457.546 3.667 0 40 JHAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2cc(F)ccc2F)CC1 33170208 DDVXOLJNJCZVPG-UHFFFAOYSA-N 471.533 3.821 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OC 34700726 JLAMUVIIYWJWOJ-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccc2c(c1)OCCO2 35399655 OCVFDSDDOGCDIU-UHFFFAOYSA-N 466.497 3.809 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)ccc21 38756901 YCPUXORLLYRCKH-UHFFFAOYSA-N 470.938 3.584 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)C1 40115769 QCCNFQIOBCHOAT-GOSISDBHSA-N 486.569 3.628 0 40 JHAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 40148882 VMRBSJOOJGQZCB-XMMPIXPASA-N 474.948 3.683 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C 44840576 OUSPKYRZHYGOIM-OAQYLSRUSA-N 472.607 3.785 0 40 JHAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 56896345 HFNRXJPDUOVCNH-HSZRJFAPSA-N 456.999 3.577 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 57503539 YDDQCZGSKSMXQI-UHFFFAOYSA-N 468.517 3.570 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(C)c3)Oc3cc(C)ccc32)cc1 64986348 GCBRUXWDGTYQTC-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB Cc1cc2nn(CC(=O)N[C@@H]3CCc4ccccc43)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226505 GQOXLBGHZMGNAG-LJQANCHMSA-N 467.451 3.689 0 40 JHAB CCCCCn1nc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(C)cn3)C2)c2ccccc2c1=O 69981260 LGGPSYSAHKQHKS-IBGZPJMESA-N 461.566 3.781 0 40 JHAB CCOC(=O)C1(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CCN(C(=O)OC(C)(C)C)CC1 95951488 NVAWPOWSKIBZGK-UHFFFAOYSA-N 468.591 3.783 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3sc(S)nc3C)C2=O)cc1OC 96925885 LNHNVJJGILHSIF-LICLKQGHSA-N 493.632 3.543 0 40 JHAB Cc1cc(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)cc2oc(=O)ccc12 100906853 XTQVWDUZNAMOQA-FRSFYPSGSA-N 495.531 3.671 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc(Oc2ccccc2)cc1 216453882 ASBNDVPYTRADMU-UHFFFAOYSA-N 476.558 3.747 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222622084 QAZFBIWKEDAMKK-JOCHJYFZSA-N 491.629 3.541 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222724073 PHSWXTHUNFXORK-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1Cl 223440556 WDNQDNRMEFBMCM-UHFFFAOYSA-N 459.351 3.570 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(Cl)cc2)cc1 223957758 SMAYQLJYDDOUTI-UHFFFAOYSA-N 485.012 3.756 0 40 JHAB COc1cccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@H](C)C(=O)NC2CCCC2)c1 224035646 PJGQUFFDFYASOB-GOSISDBHSA-N 470.566 3.567 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1OCC 224360416 DCNVINHXGTZPMG-INIZCTEOSA-N 469.003 3.776 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224605207 URNUIBIOZHVOQC-XMMPIXPASA-N 487.666 3.649 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 224609132 INOKUWZPYVGGTK-UHFFFAOYSA-N 466.972 3.662 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)cc1OC 225401286 OTXLFIDGTXIHCF-UHFFFAOYSA-N 462.502 3.700 0 40 JHAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225542082 SSBGJRNQBRMVHJ-MRXNPFEDSA-N 492.960 3.588 0 40 JHAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226000001 UQBPIELDAMZJSG-QGZVFWFLSA-N 473.618 3.895 0 40 JHAB CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 226058971 SVKLLVWKMVMBMX-UHFFFAOYSA-N 495.388 3.701 0 40 JHAB O=C(Oc1cccc2cccnc12)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 226388927 JNASBIMPKSETBB-FWJLSSOMSA-N 464.521 3.805 0 40 JHAB CN(C[C@@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1 257295806 QZYMGXJANATBAI-QHCPKHFHSA-N 484.482 3.628 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC)n2)c(C(=O)Nc2ccccc2)c1C 408528186 UDSNEWRFQWELLY-UHFFFAOYSA-N 473.580 3.897 0 40 JHAB COc1ccc(OC)c(-c2ccc(OC(=O)c3ccccc3I)nn2)c1 408533662 RHYGMFIZNAYPJH-UHFFFAOYSA-N 462.243 3.985 0 40 JHAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 408594567 SVQJJPUZIINAET-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408601507 BEAAEJGVYVSWAS-QGZVFWFLSA-N 475.332 3.566 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccccc3)C2)cc1Cl 408622844 NQLCXHSDWCGISS-GOSISDBHSA-N 450.988 3.798 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C)c4C)cc3)C(=O)[C@H]12 408666725 ROLRDYHEGWZNAO-CIDQWEOVSA-N 458.514 3.801 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C 408674680 FIPFBDLVKDIHRV-UHFFFAOYSA-N 484.530 3.609 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 408855900 AABJZNCAPUYIKX-YMFQVDJJSA-N 469.632 3.595 0 40 JHAB O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 409066513 AYYHXKMEJXOHJW-VIZOYTHASA-N 483.677 3.798 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)ccc3OC)C2=O)ccc1Cl 409158354 XGXJNAWWSBCFDQ-GIJQJNRQSA-N 490.921 3.819 0 40 JHAB CC(C)CCN1CCOCCOc2ccc(C(=O)NCCCO)cc2Cc2cccc(c2)C1 643580549 OHMAQZCNKYKAIK-UHFFFAOYSA-N 454.611 3.647 0 40 JHAB CC(C)Cc1ccc([C@H](C)C(=O)NCc2cn(C[C@H]3CC(=O)N(Cc4ccccc4)C3)nn2)cc1 1889299853 ZHUWONGFKXUNEX-URXFXBBRSA-N 473.621 3.945 0 40 JHAB O=C([C@@H]1C[C@@H]1c1ccc(Cl)cc1)N1CC[C@H]2C[C@H](CN3CCC4(CCOCC4)C3)O[C@H]2C1 2056225789 BVXNBMBHRUYLFG-ISQZKQDNSA-N 459.030 3.952 0 40 JHAB COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1OC 904485 SQKZCOUCJHMLIQ-UHFFFAOYSA-N 468.481 3.719 0 40 JHAB Cc1cc(=O)n2c(C(=O)NCCc3ccccc3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1320904 KIISVFFJPLNWGJ-UHFFFAOYSA-N 460.559 3.906 0 40 JHAB CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1 3216576 CCTYLFROHFKTTI-UHFFFAOYSA-N 474.513 3.911 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1OC 3505967 WEOJXMGSDCHIAW-UHFFFAOYSA-N 461.547 3.755 0 40 JHAB CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccnc1 4093459 PXGYEKSNRORNSW-VWLOTQADSA-N 490.560 3.636 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 6142519 UHSBKUPXEBIWJA-OKSRUBOYSA-N 488.628 3.831 0 40 JHAB biogenic COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccccc3)n(C)n2)cc1OC 8635505 UEILGDOCJDPPRJ-NNWRFLSQSA-N 460.578 3.712 0 40 JHAB biogenic,in-vitro COC(=O)c1ccc(Sc2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)nc1 8656524 YHMIXQKHEMCXAC-UHFFFAOYSA-N 457.533 3.779 0 40 JHAB Nc1nc(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)nc(Nc2ccc(F)cc2)n1 8745386 IVZXHXAXKAQZHF-SANMLTNESA-N 483.507 3.527 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8749875 BGNKHGFDNJUMHS-JOCHJYFZSA-N 470.591 3.612 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1O[C@@H](C)C(=O)O 8815777 VWVQAIVKCRFKMG-BBJIBYMTSA-N 484.530 3.839 0 40 JHAB COc1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc2c1S(=O)(=O)N1CCCCCC1 8834404 RHSXNERPVJJWQW-UHFFFAOYSA-N 480.652 3.978 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccc(F)cc3)cs2)cc1 8850466 XYSVCWVDFNMBGY-UHFFFAOYSA-N 472.567 3.830 0 40 JHAB COc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC 8992964 PVBXSGMMMOCJEU-UHFFFAOYSA-N 467.956 3.796 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(I)c3)sc2c1 9009602 GJDAFEHKSJRFAD-UHFFFAOYSA-N 458.302 3.557 0 40 JHAB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9115509 BCMKQCVTESZVBY-KRWDZBQOSA-N 454.486 3.788 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)N1CCCCCC1 9441224 IYAOINRFNBSJIM-UHFFFAOYSA-N 481.574 3.903 0 40 JHAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)Nc1ccccc1F 9468919 CJWXFXIDDYHVGQ-UHFFFAOYSA-N 485.537 3.690 0 40 JHAB Cc1ccc(CNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)cc1 9508277 ZVZSZJOWQZTZJX-NRFANRHFSA-N 464.591 3.738 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 9576450 JDXDBOOHMYQVFH-UHFFFAOYSA-N 485.635 3.772 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9616703 NRGQHWAOKREDCO-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1 9724353 RVIDPNNUESLBSF-UHFFFAOYSA-N 464.572 3.505 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9742566 IGTLKOQISUXXKF-UHFFFAOYSA-N 452.558 3.971 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9797704 XYTHIFQPUOQFDB-JYFHCDHNSA-N 459.933 3.939 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1OC 9857212 XOEOBPWBNNYJHG-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(C3CC3)n2C)c1C(=O)N1CCOCC1 9882878 MVTULDGRTIDJIR-UHFFFAOYSA-N 497.646 3.933 0 40 JHAB COc1ccc(C)cc1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9918707 YXECJDPJFLGZQB-UHFFFAOYSA-N 456.608 3.552 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 10111017 SCQXFLMZZNHLHN-INIZCTEOSA-N 469.003 3.651 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C(=O)N1CCCCC1)c1ccc(Cl)cc1 10254566 QTRUOEQZHKGUTE-UHFFFAOYSA-N 491.997 3.614 0 40 JHAB COc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(CSc2nnc(C)s2)cc1=O 10254798 LHOGZLFOOUFRHP-UHFFFAOYSA-N 470.498 3.967 0 40 JHAB COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)c1 11966322 NOERYKJPVZVMSA-UHFFFAOYSA-N 459.521 3.953 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 12482724 ASPWGPRWDXGPSL-DVECYGJZSA-N 493.564 3.702 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N(c3ccccn3)C3CCCCC3)c2)C[C@@H](C)O1 12547037 XBQHQGYMBMCAQG-RTBURBONSA-N 457.596 3.859 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 12600884 FJSNSDVXMVRSON-GOSISDBHSA-N 494.708 3.706 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1 12645844 LWPNNIAXDZIXRB-FQEVSTJZSA-N 494.444 3.830 0 40 JHAB 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 12661566 WHJLNJKELQXEJE-BRDRNOFCSA-N 459.583 3.800 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCn1c(=O)oc2ccccc21 12681566 BTORDJRAUNGAOF-UHFFFAOYSA-N 487.578 3.587 0 40 JHAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O 12742688 CTTXTSJOVDXHRL-OAHLLOKOSA-N 470.526 3.592 0 40 JHAB C[C@@H](NC(=O)COc1ccccc1)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12980998 GZMNPSOJUDQGJH-OAQYLSRUSA-N 468.557 3.798 0 40 JHAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 12988558 HQCOVXLDCMYNNH-UQBPGWFLSA-N 483.952 3.632 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4F)CC3)ccc21 13038604 ZAQNMPGVAJTSRL-UHFFFAOYSA-N 494.592 3.899 0 40 JHAB Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCCCC1 13041659 BDEVITZBMDMOFU-QHCPKHFHSA-N 471.623 3.953 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1 13096951 YESRKFSOBGCNKW-RUZDIDTESA-N 496.585 3.750 0 40 JHAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13127982 JKEJICUHMGKDIE-MRXNPFEDSA-N 458.565 3.970 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)cc2)C1 13148395 WLESYIRTAALWHI-GASCZTMLSA-N 482.961 3.941 0 40 JHAB Fc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1 13505271 LDYAHKGTHMCVCX-QFIPXVFZSA-N 452.534 3.973 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)no1 13505783 NEWCKVGIBTYGCM-AREMUKBSSA-N 489.576 3.926 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC 13507141 XNZZUOKADQDJTN-XMMPIXPASA-N 469.582 3.837 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1 14014267 MPYCQYNDIKXICO-UHFFFAOYSA-N 450.560 3.825 0 40 JHAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14019624 QVXFDQSMXVMWEB-UHFFFAOYSA-N 477.970 3.951 0 40 JHAB C[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 14070072 CMQXFEQANXFBTE-NRFANRHFSA-N 456.542 3.807 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 14094814 LXRISWZQIWYKLQ-UHFFFAOYSA-N 497.989 3.920 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2)cc1 14233303 LXJGKEVQAFQFOM-UHFFFAOYSA-N 463.559 3.956 0 40 JHAB COc1ccc(CCn2cc3c(c2-c2ccccc2Cl)c(=O)n(C)c(=O)n3C)cc1OC 15083281 ALZUTWFSIDMTKR-UHFFFAOYSA-N 453.926 3.619 0 40 JHAB O=C(N[C@@H]1CCSc2ccc(F)cc21)C1CCN(S(=O)(=O)c2ccccc2F)CC1 15199728 VNMATUDXQRMRDL-GOSISDBHSA-N 452.548 3.719 0 40 JHAB Cc1nc2cc(C(=O)OCC(=O)N(CCC(N)=O)c3ccc(F)cc3)ccc2n1-c1ccccc1 15517526 VLRMWMDPUFHGNE-UHFFFAOYSA-N 474.492 3.538 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 16491374 ISYPYBKYYQMNSI-UHFFFAOYSA-N 478.357 3.926 0 40 JHAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NC3CCCCC3)CC2)c1 16844198 XBFRMFPGQOWKRI-UHFFFAOYSA-N 461.653 3.938 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@@H]1c1ccc(O)cc1 17243797 SDIUHOGFIWOHJR-JOCHJYFZSA-N 454.490 3.982 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2C)cc1 17270258 BZLYVUMDIJQLDC-VHXPQNKSSA-N 489.619 3.578 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)N3CCOCC3)c3ccccc3)nnc12 17727125 DEUWHKYLLBTKBD-QFIPXVFZSA-N 491.617 3.783 0 40 JHAB O=C(Nc1ccc(F)c(F)c1F)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20016474 OHHZEMYQNMDLSJ-UHFFFAOYSA-N 477.302 3.906 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1 20018190 NSKFYSNZWFESNM-INIZCTEOSA-N 450.988 3.935 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)c(Cl)c2)cc1 20023304 AVWGBPGZTOWJRM-UHFFFAOYSA-N 478.929 3.984 0 40 JHAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1 20121208 VGVXXSYVNWDTIJ-NRFANRHFSA-N 463.611 3.958 0 40 JHAB CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nc(O)cc(OC)n2)nc1-c1ccccc1 20168229 LTOCRCNWIHXSIJ-LLVKDONJSA-N 460.537 3.610 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1 20450165 DYCYXTOUHLTIIK-MRXNPFEDSA-N 465.413 3.868 0 40 JHAB COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20459649 ZBEYDBHOAKGEST-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB O=C(CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12)NC[C@@H]1CCCO1 20643363 HCHGEOIDAMSWGS-SFHVURJKSA-N 486.601 3.931 0 40 JHAB CCCCn1c(N)c(N(CC)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c(=O)[nH]c1=O 21084072 ZOINJNWFRDTYFP-UHFFFAOYSA-N 487.560 3.809 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1-c1noc(C(C)(C)C)n1 21150974 VABUFHRWYZXWIM-UHFFFAOYSA-N 486.594 3.562 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC1)OCO2 21363546 HKTMTAUEJHTQJE-UHFFFAOYSA-N 498.479 3.676 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(I)c3)n2C)cc1 21470995 LNQASEJQGZDAAV-UHFFFAOYSA-N 480.331 3.826 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)Nc1ccc(-c2cn3ccsc3n2)cc1 22131505 GDUZWNISSXNSLF-UHFFFAOYSA-N 462.503 3.648 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1Cl 22539888 VIGXLZLLMXPNEJ-AWEZNQCLSA-N 454.951 3.766 0 40 JHAB CCOc1cccc2sc(N(CCn3cccn3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 22603846 HVJRGYCILUIOME-UHFFFAOYSA-N 489.557 3.892 0 40 JHAB CCC(CC)[C@H](CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)N1CCOCC1 22755885 OSBICXUDKSKBEK-ZEQRLZLVSA-N 496.677 3.824 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CCCN(CC(=O)N4CCCC4)CC3)ccc21 22922060 BDTBYDSKGKTRQV-OAQYLSRUSA-N 475.637 3.772 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1 22929933 QERUFSDAORPPNC-UHFFFAOYSA-N 484.398 3.818 0 40 JHAB CC(C)n1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108702 BOZLDIOTTMBAEU-UHFFFAOYSA-N 473.552 3.817 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)cc1 23814182 QVXIBUJUOUUQGE-UHFFFAOYSA-N 489.594 3.632 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1 23819613 SKRMQKLEKNBGEZ-QZTJIDSGSA-N 458.584 3.789 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2)c1 24701822 GATVMCJYFQDNHE-UHFFFAOYSA-N 488.544 3.599 0 40 JHAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116647 RWLIFGKVPGZNFF-UHFFFAOYSA-N 475.636 3.975 0 40 JHAB CCn1c(COc2ccccc2Cl)nnc1SCc1cc(=O)c2cc(C(N)=O)ccc2[nH]1 33007482 LPGBMJKKRPNCMJ-UHFFFAOYSA-N 469.954 3.763 0 40 JHAB COc1cc2c(O)nc3c(C(=O)NCc4ccc5c(c4)OCO5)sc(=S)n3c2cc1OC 33251489 KWBAOVIOEHBEGI-UHFFFAOYSA-N 471.516 3.660 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cc3cc(C)c(C)cc3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314789 BLNVBPDAOYTBHU-RUZDIDTESA-N 477.561 3.562 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NC3CCCCC3)n2)cc1 35682993 VTQGPPJQKQKJFU-LJQANCHMSA-N 482.606 3.837 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccnc6)[C@H]45)[C@@H]3C2=O)cc1 35982105 AGQDXFDGTHJSRZ-NPBKEMFKSA-N 491.594 3.518 0 40 JHAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 38654085 VLKDOOUXLSKXLN-UHFFFAOYSA-N 452.536 3.862 0 40 JHAB COc1ccc(CCn2ccc3c(nnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)cc1OC 40391898 RVTDREJPLDXCIZ-UHFFFAOYSA-N 459.481 3.814 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415602 UUYMLEXBMUWXCA-XMMPIXPASA-N 451.542 3.952 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccccc3OC)c(=O)c21 64817277 FAWDVJOXAATOSE-UHFFFAOYSA-N 499.543 3.987 0 40 JHAB CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2C)cc1 67322585 HEPIQUKIVFYESI-UHFFFAOYSA-N 458.316 3.639 0 40 JHAB CC(C)N(C)S(=O)(=O)c1ccc(CNC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 68769009 TVFWGVJRHPWEQD-RUZDIDTESA-N 493.629 3.893 0 40 JHAB COc1cc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc(OC)c1 71327278 SOYWUIMGSRGDJC-UHFFFAOYSA-N 463.416 3.514 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1OCC 96568857 NNZKEMNMNSBWOA-RNHBDSLOSA-N 462.571 3.505 0 40 JHAB Cc1ccc(Cn2ccs/c2=N/C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 100892234 XONRPZIZBDCCNF-XTQSDGFTSA-N 466.544 3.905 0 40 JHAB COc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1Cl 113480496 HDUMNHWLMFNMAY-KBPBESRZSA-N 464.012 3.586 0 40 JHAB O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1)N1CCOCC1 215110460 JDFDXIFXODJYBK-RGVLZGJSSA-N 490.940 3.953 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222580817 TZQOTEGHOOHDNO-XUZZJYLKSA-N 487.666 3.526 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1N1C(=O)CCC1=O 223093716 NBGUXVJBNCHHIM-VWLOTQADSA-N 464.543 3.725 0 40 JHAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1OC 223598793 CQCRWZZYTVJSSO-UHFFFAOYSA-N 486.594 3.613 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 223903936 LWQCYDPZLMDGIL-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1 224510517 UTHNGRWURCWHEL-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(C)c(C)c1 224978691 GIYWYJZWFZHPSX-HSZRJFAPSA-N 474.623 3.533 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225059963 UGSXNWAZGHSDGB-DSNGMDLFSA-N 493.648 3.892 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225448928 IEOCZKLFLVXLOR-FCHUYYIVSA-N 487.666 3.607 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225712876 ZQQLUEAWYBEBGK-QHCPKHFHSA-N 491.629 3.704 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCCCCC1 225730843 AKFCXVCKKWQVHP-UHFFFAOYSA-N 470.642 3.864 0 40 JHAB COc1ccc(C)cc1NC(=O)CN1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)CC(C)C)C2 257235546 GYGDGUASXVRGSZ-UHFFFAOYSA-N 479.687 3.885 0 40 JHAB CN(C)Cc1nnnn1-c1cccc(C(=O)N2CCC[C@@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1 257274036 NJGQLCAPSCRJFM-JOCHJYFZSA-N 488.983 3.812 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CC[C@@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257334801 YHKXZUTXMHWBEA-HSZRJFAPSA-N 468.897 3.852 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260832535 KJGKRCVADJPMPT-RHSMWYFYSA-N 482.986 3.542 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1ccccc1C(F)(F)F 408672029 YRWSHEUUOYHVDO-IRXDYDNUSA-N 472.419 3.957 0 40 JHAB COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)c1 409061387 ZHQJHEFBGUKACE-GWLUTCJNSA-O 452.893 3.504 0 40 JHAB CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)CC1 409133712 QVODRJBCTFQBJF-UHFFFAOYSA-N 478.530 3.904 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409134883 ONJPXJWZRYTJKU-OAHLLOKOSA-N 467.551 3.526 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2C)c1 409157169 QEMARHRKZRELCZ-UHFFFAOYSA-N 485.585 3.812 0 40 JHAB O=C(CN1CCC[C@@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1cccc2c1OCO2 585271794 CUJCUNJDMJGVDJ-QHCPKHFHSA-N 481.376 3.634 0 40 JHAB COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]23)cc1 604418982 CDGQUMMCGFDBDP-RUZDIDTESA-N 487.512 3.856 0 40 JHAB O=C(c1cnc(Cl)cc1Cl)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556252 ACRIEGNKANWISS-CJFMBICVSA-N 497.382 3.821 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cccs1 635017 SCYGLDFCQHSRMJ-MUMAZLPKSA-N 489.416 3.622 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3OC)cc2c1 880067 SUAMVLXGTARBDC-IBGZPJMESA-N 453.564 3.923 0 40 JHAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 885254 HOQNDLOUJRRLPI-LJQANCHMSA-N 481.574 3.701 0 40 JHAB CCOc1ccc(N(C(=O)CN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 938786 DINWKPFKORTLNX-UHFFFAOYSA-N 498.944 3.757 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)cc2c1 1373121 WQEMGCRXXNQUTF-UHFFFAOYSA-N 460.563 3.982 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1376300 QEBUEYOQSXXJOD-AREMUKBSSA-N 498.518 3.645 0 40 JHAB CC1=C(C(=O)O[C@@H]2CCC[C@H]2C)[C@H](c2ccccc2I)NC(=O)N1C 1511613 DEMDCHDYXITHLI-JGFGOQIWSA-N 454.308 3.993 0 40 JHAB CC[C@@]1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCCN(C)C)ncnc4c23)CO1 2343358 XLJMRKANRMPATN-DEOSSOPVSA-N 470.643 3.681 0 40 JHAB COc1ccc(-c2nc3s/c(=C\c4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1OC 2374884 OFJPNNYVBAVDPB-XKZIYDEJSA-N 481.574 3.816 0 40 JHAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nc5c6cnn(C)c6ncn5n4)c3N2)cc1 2802402 QNQIHCZRTPISLH-JKSUJKDBSA-N 469.431 3.543 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 4411449 OIJLSTYELREAIK-XMMPIXPASA-N 488.548 3.976 0 40 JHAB CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2C(=O)[C@@H]1C 4933663 PEIBIXYUYBVLDS-ZKCQSVRFSA-N 458.507 3.873 0 40 JHAB CCOC(=O)CC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(OC)cc1 6089280 RFQFQENYENOPTO-UHFFFAOYSA-N 487.607 3.589 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 8678274 XLMWMLDUYCRISX-MHZLTWQESA-N 484.604 3.801 0 40 JHAB O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1 8741786 HUULPMZFKSWNQA-VIZSFHNOSA-N 471.435 3.765 0 40 JHAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 8752667 XCTUOIPZWASFIP-FUHWJXTLSA-N 480.656 3.950 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)sc2c1CCCC2 8845602 VQAOFGJYMCYRMJ-UHFFFAOYSA-N 454.552 3.660 0 40 JHAB Cc1nc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 8893584 GMHPIZHVJUHSJH-GOSISDBHSA-N 475.661 3.925 0 40 JHAB COc1ccc(N2C(=O)/C(=C\Nc3ccnn3Cc3ccncc3)c3ccccc3C2=O)cc1OC 9127308 HKOYJXODDWYXKE-JWGURIENSA-N 481.512 3.984 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)CSc3nc(-c4ccc(Cl)cc4Cl)n[nH]3)ccc21 9289748 AJABJWRSHRPMBJ-UHFFFAOYSA-N 463.350 3.700 0 40 JHAB COc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 9640089 ZXWFCNRMSCEHRE-UHFFFAOYSA-N 497.573 3.559 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1coc2ccc3ccccc3c12 9646193 SBOVPCLRFMKWRH-UHFFFAOYSA-N 480.542 3.797 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3cccnc3Cl)cc2)c1 9672353 KBQZBZNIQHIVLJ-UHFFFAOYSA-N 473.938 3.948 0 40 JHAB CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)cc1 9845180 BSFYPWJKMUHEKQ-UHFFFAOYSA-N 469.505 3.726 0 40 JHAB CCOc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 10449247 VFIIHIPKJTVYCP-UHFFFAOYSA-N 496.585 3.887 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)Cn3nnc(-c4ccc(C)cc4)n3)cc2)cc1 10757004 PWODWDPKTMYBRD-UHFFFAOYSA-N 457.490 3.653 0 40 JHAB CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCCC(N)=O)cc1 11328956 UKDAOYVMEOZMAL-UHFFFAOYSA-N 477.384 3.975 0 40 JHAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 12062791 YJGQQGBQPGSQAG-FDDCHVKYSA-N 481.570 3.950 0 40 JHAB COCCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1ccccc1 12352799 AVOGPMCCINFTAH-HSZRJFAPSA-N 482.606 3.968 0 40 JHAB COc1ccc(-c2cc(CNCC3=NO[C@H](Cc4cc5c(c(OC)c4OC)OCO5)C3)on2)cc1 12371028 HZFMUMSWZXBMMM-LJQANCHMSA-N 481.505 3.573 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NCCC(C)C)c(C)c1 12479377 PKCBVLPILNPGGJ-GOSISDBHSA-N 473.643 3.665 0 40 JHAB CC(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)Nc1ccccc1 12508820 XZSSDQMZBWCVAJ-HXUWFJFHSA-N 480.428 3.756 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1 12758014 RBZJXNSQSFPEAU-UHFFFAOYSA-N 494.411 3.624 0 40 JHAB O=C([C@@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)o2)c2ccccc2O1)N1CCOCC1 12907321 GIYRTGPMHUKDPO-QFIPXVFZSA-N 452.894 3.867 0 40 JHAB COc1cccc(OC)c1NC(=O)C1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1 13085945 BEPIFHPSEYWDKF-UHFFFAOYSA-N 486.576 3.896 0 40 JHAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 13146323 MHAWXGQNRPMWMM-SFHVURJKSA-N 484.496 3.504 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C1 13374581 BDAMVSRRCJKIGV-GASCZTMLSA-N 458.515 3.795 0 40 JHAB Fc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1 13505270 LDYAHKGTHMCVCX-JOCHJYFZSA-N 452.534 3.973 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)cc1 13759305 LSWGBEIVAZYFEB-KIHHCIJBSA-N 482.492 3.855 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(F)cc2)cc1 14155707 ALSZOXSZZCNFIL-UHFFFAOYSA-N 450.438 3.947 0 40 JHAB CC(C)n1ncc2c(C(=O)O[C@@H](C)C(=O)Nc3ncnc4nc[nH]c34)cc(-c3cccs3)nc21 14246812 PNNNMFWNPJDPKO-LBPRGKRZSA-N 476.522 3.591 0 40 JHAB CC(C)(C)c1ccc(Cn2nnc3c(O)nc([C@@H]4CCCN(C(=O)c5ccco5)C4)nc32)cc1 15907275 FMCDVWQWVICLKW-QGZVFWFLSA-N 460.538 3.886 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2C)CC1 16045236 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Cc1ccc(F)cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(C)C 21992662 ZUUVIMKMHOVRLE-SFHVURJKSA-N 491.368 3.926 0 40 JHAB CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C(=O)OC(C)(C)C)C(=O)N2C(=O)OC(C)(C)C 22052891 GVANXWWDBFXDBQ-UHFFFAOYSA-N 469.535 3.891 0 40 JHAB in-vitro COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)cc1Cc1ccccc1 23769769 MSEZIIJIBXYISI-SANMLTNESA-N 461.493 3.831 0 40 JHAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)c(F)c1 23936352 ACQFVFXPOGIVDD-HHHXNRCGSA-N 474.536 3.728 0 40 JHAB O=C(Nc1ccccc1)C1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 23936906 HGRCAATZXNSZHS-UHFFFAOYSA-N 468.557 3.790 0 40 JHAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607552 QZLVYNLMDUSOEI-UHFFFAOYSA-N 451.032 3.967 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 24750494 RMBWODXMDOWBBB-NVXWUHKLSA-N 482.528 3.524 0 40 JHAB Cc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(-c5ccccc5Cl)o4)sc3nc2=O)cc1 26779471 HOXQEIGFOSNIIP-FYJGNVAPSA-N 461.930 3.872 0 40 JHAB CN(Cc1ccccc1F)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 32735837 GHUPJUFZQJUVJB-NRFANRHFSA-N 482.581 3.910 0 40 JHAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCc2ccccc21 32815268 ISUWCRQURGKKBF-INIZCTEOSA-N 496.460 3.962 0 40 JHAB Cc1ccc(NCC(=O)NCC(=O)Nc2ccc(Br)cc2C)c(Br)c1 32819345 VSWNBYMCHOIKBR-UHFFFAOYSA-N 469.177 3.995 0 40 JHAB CSCC[C@H](NC(N)=O)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(C)c(C)c1 32820359 PGCVEWKLFGIIQZ-QFIPXVFZSA-N 465.623 3.905 0 40 JHAB CCc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3CCOC)OCO5)n2)cc1 33279735 DCDDBAKCYGWGFF-UHFFFAOYSA-N 466.519 3.676 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C1=O 34687686 RGWHVTQECNHXLD-YDZHTSKRSA-N 477.492 3.878 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2ncc(-c3ccc(F)cc3)o2)CC1 35268838 RXFXPILGYAWISA-UHFFFAOYSA-N 482.581 3.973 0 40 JHAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1cc(OC)cc(OC)c1 35377923 OZKGMJHULXYJPZ-LJQANCHMSA-N 483.550 3.729 0 40 JHAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(C)cc4C)CC3)nnc12 35528773 PAKDMEHVUYGAIX-UHFFFAOYSA-N 492.649 3.804 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1F 35587817 ZMPNVDPDFASJQA-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(C)ccc3OC)nc(O)c2C1 67291399 OFKOIFHBVALPNS-UHFFFAOYSA-N 480.590 3.797 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)N2CCCc3ccccc32)c(=O)c1CCO 67301183 TXDQGXYHSVEOFI-UHFFFAOYSA-N 471.479 3.752 0 40 JHAB CC(C)C[C@@H](C(=O)NCc1cccc(NC(=O)C2CCCC2)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 101813081 JFFBEEDPVHKFCO-ZRBLBEILSA-N 465.594 3.797 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21)Nc1ccc(Cl)cc1 102002038 SATMQKXJAPUZDC-HOTGVXAUSA-N 452.685 3.579 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C)c1 104713475 KUGUPXCHNUWELY-UHFFFAOYSA-N 467.595 3.649 0 40 JHAB C[C@@H](C(=O)Nc1ccc(NC(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)cc1)n1cncn1 108933173 NEDYYAKNSKCWSX-AWEZNQCLSA-N 469.427 3.935 0 40 JHAB CCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218222215 PZVZUQFLDOZBMM-AOIWGVFYSA-N 454.411 3.698 0 40 JHAB O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223171152 GXSIWEKMTMNKQB-QHCPKHFHSA-N 484.955 3.607 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223597238 NLSUAKZNJDPFIS-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)S(C)(=O)=O)cc1 223622613 XRQRCJASDXXDPR-OAQYLSRUSA-N 476.595 3.669 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 223641217 LNUVQAHOOZQELT-UHFFFAOYSA-N 483.428 3.708 0 40 JHAB O=C(NCCc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224233643 YEFFDORPQVPBGX-QFIPXVFZSA-N 474.941 3.794 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224324194 DRJIHZASMVLRFJ-QFIPXVFZSA-N 494.057 3.666 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 224373935 JZGOMCRCGHBWFO-QGZVFWFLSA-N 450.626 3.642 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)Cc1ccccc1 224767504 FGYSLBJUXRYCGJ-UHFFFAOYSA-N 461.436 3.805 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1OC 224901307 KSBXGPDESFODIF-UHFFFAOYSA-N 475.394 3.873 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 224982266 SBIYCGCREWPCRV-UHFFFAOYSA-N 479.602 3.974 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 225185668 YPGAZYXHURXCNQ-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB COc1cccc(N(CCCC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 225297537 TVTUDXNTKXRXGA-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225609358 HCLVPXNBXGMGSZ-ZYSHUDEJSA-N 494.419 3.576 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)C2)c(C)c1 226049319 CKEHZHXKBARDJY-OAQYLSRUSA-N 494.617 3.710 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 226402337 HPVLVWRGINXZCD-GIHONLOASA-N 460.530 3.879 0 40 JHAB Cc1ccc(N2C[C@]3(CCCN(C(=O)c4ccc(-n5nc(C)cc5C)nc4)CC3)OCC2=O)cc1 257241928 IAGOXDSELCLENA-HHHXNRCGSA-N 473.577 3.621 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=O)CN3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)sc2c1 257338976 YZRQBCNSRCAGKD-DHLKQENFSA-N 480.590 3.643 0 40 JHAB CCc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 260845711 WVLQFMLKEMEDGV-CQSZACIVSA-N 460.581 3.569 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)c2)cc1 260928668 KIBWUGXBVYWONV-GOSISDBHSA-N 486.615 3.715 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(F)(F)F)C2)c1 408557651 HATCKJCRCIBDQC-CQSZACIVSA-N 472.485 3.762 0 40 JHAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 408595201 LCPUUWZKHPFYPS-UHFFFAOYSA-N 473.602 3.988 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(S(=O)(=O)NCCOC)cc3)ccc21 408612912 ZNPOVOWHDNADKT-UHFFFAOYSA-N 481.574 3.757 0 40 JHAB Cc1c(NC(=O)COC(=O)CCC(=O)NCc2ccco2)ccc(Br)c1Cl 408661535 QULUCVVFGCBHMT-UHFFFAOYSA-N 457.708 3.582 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1 409027149 ATZMRUDLAMVXCG-UHFFFAOYSA-N 450.347 3.900 0 40 JHAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(I)c1O 409394199 XBGVSXCWSFVNAR-MFOYZWKCSA-N 492.338 3.783 0 40 JHAB COCC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 585288228 YYHSGUHCVJXNLU-BERHBOFZSA-N 488.575 3.592 0 40 JHAB CCOCCNC(=O)[C@@H]1CC(=O)N(C)CCCCCCCCCCCOc2ccccc2C(=O)N1 643578081 CKKLJPXCEHCFAA-QHCPKHFHSA-N 489.657 3.690 0 40 JHAB COc1ccc(-c2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C)cc1 643586934 LQJFWFPFCUMHHH-UHFFFAOYSA-N 466.559 3.944 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1cc(F)ccc1F)CC2 1549168027 SKYIEGDKGDQQOV-JOCHJYFZSA-N 469.532 3.676 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1 950545 RMLPIFHDOQZXOZ-UHFFFAOYSA-N 464.861 3.945 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 2058972 IBIJHXRIGMYJFM-CNSVBDKNSA-N 452.963 3.760 0 40 JHAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2ccccc21 2691487 YZJHSOKZLVJWBP-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB CCOC(=O)Nc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3OC)cc(=O)oc2c1 3298298 HOMKOHYSVRTTSE-UHFFFAOYSA-N 457.435 3.744 0 40 JHAB Cc1ccc(C)c(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 3505109 GWOGZVGITDTBNG-GXTWGEPZSA-N 470.620 3.864 0 40 JHAB Cc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 8442135 JOKTVHNLVKPTJZ-UHFFFAOYSA-N 492.630 3.950 0 40 JHAB aggregator Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)cc2c1 8582597 SLLDYEGVVSGPNE-RUZDIDTESA-N 486.576 3.730 0 40 JHAB COC[C@H](C)n1c(C)cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1C 8621446 GIJYDQFZDXMONU-IBGZPJMESA-N 459.546 3.991 0 40 JHAB CC[C@H](N1C(=O)N[C@](NC(=O)c2cccnc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 8869191 LYHBNLSALYJHJX-NVWDBJJDSA-N 464.488 3.617 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)cc1 8884827 FEJCPGHSNRZZCL-OAHLLOKOSA-N 456.524 3.561 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C 8968181 WCPARFFXPNMIBW-LJQANCHMSA-N 469.581 3.698 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccccc4C=C[C@H]32)c(OC)c1 9065681 VRAQFYUSCHJLSD-RCOXAODPSA-N 480.520 3.977 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1cccc(F)c1 9126123 ALRVAQOEPSUONJ-UHFFFAOYSA-N 456.495 3.891 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2NC1=O 9386519 MKTOUYQGWKYRFJ-KRWDZBQOSA-N 471.579 3.542 0 40 JHAB COc1ccc(NC(=O)COc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9389358 CSBPLHMFOGHPGX-UHFFFAOYSA-N 498.557 3.526 0 40 JHAB Nc1c(N(Cc2ccccc2)C(=O)CCCc2cccs2)c(=O)[nH]c(=O)n1Cc1ccccc1 9493171 OIGRHEAEDBSTSM-UHFFFAOYSA-N 474.586 3.785 0 40 JHAB Cc1cc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c(C)c1 9519681 IVIVPXDRXWIDQP-UHFFFAOYSA-N 481.618 3.991 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCCCC2)ccc1N1CCOCC1 9561733 AXENPNAYRJXCHW-UHFFFAOYSA-N 473.595 3.851 0 40 JHAB Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2F)c1 9594284 QGCBWMBJJCNGST-DEOSSOPVSA-N 465.550 3.821 0 40 JHAB COc1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)c(OC)c1)SCC2 9603085 JNHWZPKNSYITMG-UHFFFAOYSA-N 485.587 3.637 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1 9641957 DJBJFGLGULOEOI-VWLOTQADSA-N 485.650 3.745 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 9805935 PVIDBXITGFWNTP-GOSISDBHSA-N 480.030 3.550 0 40 JHAB Cc1ccc(-c2c(C)sc3nc(CSc4nnnn4C[C@H]4CCCO4)[nH]c(=O)c23)cc1 10028759 OZOZZBMQNWQXSK-OAHLLOKOSA-N 454.581 3.726 0 40 JHAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cc(C)no3)nc3ccccc3c2=O)cc1OC 11004327 CIGKCEFYWCWNTG-CQSZACIVSA-N 466.519 3.819 0 40 JHAB Cc1nn(CC(=O)N(c2ccccc2)C(C)C)c(C)c1S(=O)(=O)N1CCc2ccccc21 11102193 NAIQOADGWLWRJB-UHFFFAOYSA-N 452.580 3.693 0 40 JHAB COc1ccc(Br)cc1[C@@H]1NC(=S)N(C)C(C)=C1C(=O)Nc1cc(C)on1 11204351 VKRZEJDMTNMINB-INIZCTEOSA-N 451.346 3.528 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O 11651181 HBMOHBSFIYWDNK-UHFFFAOYSA-N 473.485 3.581 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(C)c(-c3ccccn3)s2)ccc1OC 12511827 PDBLXQCYTCCPKW-UHFFFAOYSA-N 460.581 3.805 0 40 JHAB CCOc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1S(=O)(=O)N1CCOCC1 12568800 AWGAUAYIKSRSLY-UHFFFAOYSA-N 464.609 3.689 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 12854903 FDYKRCKMXHPLPM-UHFFFAOYSA-N 464.653 3.541 0 40 JHAB COc1ccc(NC(=O)c2cnn(-c3ccccc3F)c2C)cc1S(=O)(=O)N1CCCCC1 12880116 RIZKFVNXYDQWRY-UHFFFAOYSA-N 472.542 3.755 0 40 JHAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 12892941 WQXRZKKAJRFOHP-UHFFFAOYSA-N 497.802 3.659 0 40 JHAB Cc1nn([C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12910942 IVXNJKMDSLNSBA-KRWDZBQOSA-N 456.568 3.602 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1ccccc1 13024816 SARFNMQKTZAABW-XMMPIXPASA-N 465.598 3.733 0 40 JHAB CC(C)Nc1nn(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c(=S)s1 13073704 HWGVHVLGVQMNOB-UHFFFAOYSA-N 455.675 3.582 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc(C(=O)O)cc2)C(=O)N[C@@H]1c1cccc(Br)c1 13098996 XVJWMOIZMMLQFH-LJQANCHMSA-N 489.322 3.882 0 40 JHAB COc1cc(NC(=O)Cn2nc3c4scc(-c5ccc(F)cc5)c4ncn3c2=O)cc(OC)c1 13349978 WPKISHSTNVOPBG-UHFFFAOYSA-N 479.493 3.568 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)c1 13496410 PULPVDIFEXHJSH-JOCHJYFZSA-N 493.637 3.967 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 13501453 WNCNNZZBFNXVBE-RDPSFJRHSA-N 484.572 3.603 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13679185 LFQYJYBSTOMWLT-HSZRJFAPSA-N 480.542 3.518 0 40 JHAB CCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 14154916 RMYZOESBPJSYLC-UHFFFAOYSA-N 486.565 3.787 0 40 JHAB CCc1oc2ccccc2c1/C=C/C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 15588448 QDXASWNPABXJCP-PKNBQFBNSA-N 470.547 3.677 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1 16000440 AGGZEQRZQSLYSV-HSZRJFAPSA-N 491.613 3.537 0 40 JHAB Nc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1 17207564 BDIWRLFHQNJQPS-UHFFFAOYSA-N 455.588 3.677 0 40 JHAB aggregator CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20038882 WQLLQYVHPCNJMY-KOSHJBKYSA-N 466.559 3.919 0 40 JHAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 20106437 RNFSBPQUEKLMLD-INIZCTEOSA-N 464.609 3.998 0 40 JHAB CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN1CCN(Cc2ccc3c(c2)OCO3)CC1 20410636 IACWTIIFAZUYBT-QTPICFERSA-N 452.595 3.991 0 40 JHAB biogenic CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 20451425 CNMJNJOZVVKSNO-OAQYLSRUSA-N 470.079 3.653 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(Br)c3)CC2)cc1OC 21136893 UZPOOWHCDZAWQX-UHFFFAOYSA-N 498.395 3.610 0 40 JHAB O=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)Nc1cccc2ncccc12 21498204 HWOHLRMYMVSYAQ-QFIPXVFZSA-N 455.470 3.577 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C(C)C)nc4c3cnn4C(C)C)CC2)cc1 22571860 JIZCBBZJGUCJRQ-UHFFFAOYSA-N 499.637 3.681 0 40 JHAB Fc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1 22929898 XMJKKQGPXNGGJC-AREMUKBSSA-N 456.569 3.962 0 40 JHAB COc1cccc([C@@H](CNC(=O)CCn2nnc3ccccc3c2=O)c2c[nH]c3ccccc23)c1OC 23600567 SYTMBYWFFLZJII-JOCHJYFZSA-N 497.555 3.628 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccccc1CN1CCOCC1 24378988 CVUXNFMVYZDWRT-UHFFFAOYSA-N 458.971 3.631 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1OC 26116021 BEJRGVOIRISXRJ-UHFFFAOYSA-N 478.636 3.573 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCO)nn1-c1cc(Cl)ccc1Cl)C2 32090140 IANHLZKRVATCJT-UHFFFAOYSA-N 462.333 3.880 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)c1 32640245 OYMNQRHJIZLZDV-CTNGQTDRSA-N 457.621 3.634 0 40 JHAB Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 32670171 UWKRRFKNEMTBBF-KRWDZBQOSA-N 456.593 3.694 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccc(C(N)=O)cc3)C3CC3)ccc2C)cc1 32764982 WCSLMWUPRXGNIL-UHFFFAOYSA-N 493.585 3.708 0 40 JHAB COc1ccc2c(COC(=O)[C@@H]3CC(=O)N(c4cc(Cl)c(OC)cc4OC)C3)cc(=O)oc2c1 32954522 LHRZYZXUBHVCIF-CYBMUJFWSA-N 487.892 3.569 0 40 JHAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)NCc4ccc(SC)cc4)c3)n2)cc1 33170499 AOMOKACBDJMLRA-UHFFFAOYSA-N 462.531 3.612 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 33326576 QRJUQTLVJHMTED-IBGZPJMESA-N 469.581 3.698 0 40 JHAB COc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)n1 38487326 BDEKRJJJCBZHES-UHFFFAOYSA-N 454.486 3.627 0 40 JHAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 39640643 IQJMWSSXBGQSQS-UHFFFAOYSA-N 481.508 3.678 0 40 JHAB CCn1c(SCC(=O)N(C)Cc2ccsc2)nc2ccc(Br)cc2c1=O 39983565 TWFKODHBPGUMOE-UHFFFAOYSA-N 452.399 3.991 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C2)cc1OC 40152926 BZZQCBUQDUPAPA-KRWDZBQOSA-N 456.605 3.750 0 40 JHAB COCCCNC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc2c1CCC2 46086486 GKHHLVDFAJPEFM-UHFFFAOYSA-N 485.562 3.928 0 40 JHAB Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2Cc2ccccc2F)n(C)c1=O 57010889 PAIQBHQJVAXNDU-UHFFFAOYSA-N 497.574 3.824 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478396 BSEDBWMZFXDLHE-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB COc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1OC 57640357 AYAFZNJZMMIWHD-UHFFFAOYSA-N 492.555 3.988 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 59427870 ZMUURJBUXHTIIZ-FNGUVFISSA-N 497.414 3.869 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cn(C)c(C)n4)CC3)cn2)cc1C 62587437 FFQRSWSFYKJOMQ-UHFFFAOYSA-N 483.594 3.572 0 40 JHAB CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@H](c1ccc(OC)c(OC)c1)N2 65298565 CIMCSQASYRPTHK-LJQANCHMSA-N 453.539 3.882 0 40 JHAB biogenic CN1CCN(Cc2ccccc2CNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)CC1 65614793 YESOVLCCPUXNQC-HSZRJFAPSA-N 489.447 3.662 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1 100199625 MSILTAHCWQROOS-VWLOTQADSA-N 471.642 3.712 0 40 JHAB CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)[C@H]1Sc1nnnn1-c1ccccc1 100989729 XSDVDPGIJBZPBL-HNNXBMFYSA-N 496.767 3.580 0 40 JHAB CCc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)[C@H]3C2=O)cc1 101261165 VVCCAAPVNQHGBU-QZTJIDSGSA-N 470.411 3.811 0 40 JHAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Br 102023229 VXRCLORIPTYVJG-RKLWJJNISA-N 450.720 3.809 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 103511428 VSGWVCLUNSRNNR-VKESLTNKSA-N 487.622 3.654 0 40 JHAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 138512804 OSIYVIWIXBEVRP-UHFFFAOYSA-N 453.278 3.681 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1N1C(=O)CCC1=O 222948164 IBPPLTSUGINORU-UHFFFAOYSA-N 466.515 3.728 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224786273 UQHDEODORFQOJO-AREMUKBSSA-N 483.678 3.573 0 40 JHAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3cccc(Cn4cccn4)c3)ccc2c1N 257250764 JNXBKVOKDCMZAU-HXUWFJFHSA-N 474.590 3.850 0 40 JHAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1 260715223 MMOHGNNKYUYDQT-YLJYHZDGSA-N 452.628 3.699 0 40 JHAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1 408590339 GCUJBQRNWJOHBK-NRFANRHFSA-N 489.391 3.986 0 40 JHAB O=C(Nc1ccccc1Br)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408594898 PSZZUGBJBZGABX-FQEVSTJZSA-N 459.365 3.977 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCC1)c1cccc(C(F)(F)F)c1 408594962 RLPPRRQFUQUDIF-UHFFFAOYSA-N 456.486 3.840 0 40 JHAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c1 408595815 UYOGMBMSADLTHO-UHFFFAOYSA-N 452.532 3.773 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)NCC(C)C 408598116 ZZVCEFZEJWXIFU-UHFFFAOYSA-N 464.031 3.854 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1 408666483 PTUVIYCEOZDQKE-YSZBQJHXSA-N 458.514 3.663 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)ccc1F 408695642 SLGWYMNDZBROLB-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704719 RVAJMFDSLQZMNL-NSHDSACASA-N 478.876 3.923 0 40 JHAB COC(=O)CSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 408992128 SASKVPIRCYTYHY-OAQYLSRUSA-N 485.562 3.532 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c1 409026379 NHISFMOTNPKYHR-UHFFFAOYSA-N 458.580 3.906 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OC(C)C 409164979 QMVUBWBFQOLGRU-UKWGHVSLSA-N 470.503 3.886 0 40 JHAB CCN(CC)c1nc2sc(C(=O)N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2s1 506191061 PAYMPDATHLVKLT-UHFFFAOYSA-N 488.635 3.819 0 40 JHAB O=C(NC1CCCCC1)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 519409456 OOTOKLVJHBATLY-UHFFFAOYSA-N 469.607 3.789 0 40 JHAB O=C(CN1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1cccc2c1OCO2 585271791 CUJCUNJDMJGVDJ-HSZRJFAPSA-N 481.376 3.634 0 40 JHAB Cc1cc(C)n(CC(=O)N2CCC3(CCCCCCOc4ccccc4C(=O)NC3)CC2)n1 643558848 VNDGXCMGMSQANQ-UHFFFAOYSA-N 452.599 3.882 0 40 JHAB Cc1ccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cc1 643575640 VQQQSCVRJBXMMM-UHFFFAOYSA-N 450.579 3.915 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)COc2cccc(OC)c2)Cc2cc(F)c(F)cc21 643581175 BUZWFHIGYPZOLS-UHFFFAOYSA-N 489.563 3.850 0 40 JHAB O=C(O)c1cccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1 707334 DSIJNOCSRDNAMU-UHFFFAOYSA-N 467.341 3.574 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2C)c1 916640 KVBCXYOCBNTGSI-UHFFFAOYSA-N 460.943 3.873 0 40 JHAB COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(C)C)CC(=O)N32)cc(OC)c1OC 2092172 DAUYORSVVJDBJV-CPJSRVTESA-N 477.561 3.535 0 40 JHAB biogenic O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 2601829 IPBPVQDCDXNGOI-AWEZNQCLSA-N 482.967 3.808 0 40 JHAB O=C(COC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@@H]1CCCc2ccccc21 3335894 VXPFHUQVWATVRV-GOSISDBHSA-N 497.642 3.834 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1 4354646 HHXLRWIDFFFFKX-JOCHJYFZSA-N 476.512 3.761 0 40 JHAB COC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccc(NC(C)=O)cc2)cc1 8565779 UGANDKKXOCCKBC-KQWNVCNZSA-N 457.486 3.841 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)cc2c1 8582596 SLLDYEGVVSGPNE-VWLOTQADSA-N 486.576 3.730 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[C@H]2CCS(=O)(=O)C2)cc1 8612332 XCJUECOPSBLBDI-IBGZPJMESA-N 469.559 3.638 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 8671392 XZVFBVLOVWVYEA-QHCPKHFHSA-N 480.590 3.685 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc2N2CCOCC2)cc1 8721468 VXIUJCMOONJYHF-UHFFFAOYSA-N 491.661 3.986 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 8764994 DRWOXYHLJRPGPQ-ZQIPMTRKSA-N 488.547 3.535 0 40 JHAB COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc1OC 8843874 KLHPNTNWHPTEFN-SFHVURJKSA-N 462.369 3.898 0 40 JHAB CCn1c(S[C@H](C)C(=O)c2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093047 CCYPVJCKNYTRFQ-QGZVFWFLSA-N 473.620 3.749 0 40 JHAB CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1 9096848 AAGFIORJXVOUBC-UHFFFAOYSA-N 480.542 3.552 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1 9223734 LSDHDRXZMMZWRP-UHFFFAOYSA-N 485.606 3.601 0 40 JHAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1C 9345402 HFBSAFAGPAOVTQ-LJQANCHMSA-N 466.397 3.661 0 40 JHAB CC(C)Oc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1 9353745 CFNNVLGMYNIWNT-NIZXYWGZSA-N 455.477 3.839 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9378445 QDNOVRUBMSWUQL-HXUWFJFHSA-N 470.551 3.994 0 40 JHAB CCc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21 9409617 HQGRARXPUYENLK-UHFFFAOYSA-N 494.548 3.594 0 40 JHAB O=C(c1cc2ccccc2oc1=O)N(c1ccc(Br)cc1)[C@H]1C=CS(=O)(=O)C1 9416267 KHVPGYXMQARCQT-INIZCTEOSA-N 460.305 3.513 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1OC 9438645 KLVFPPRVVDAMNO-UHFFFAOYSA-N 496.560 3.885 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9460046 VWALSCGRYDHBKG-UHFFFAOYSA-N 491.573 3.995 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9467668 KANUKWZAQGCIHW-UHFFFAOYSA-N 456.951 3.900 0 40 JHAB O=C1c2ccccc2N[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)N1C1CC1 9469314 HMASWNUGSSDJCR-DEOSSOPVSA-N 479.558 3.696 0 40 JHAB COc1cc(C(=O)NCC(=O)OCc2csc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC 9493217 XOXQUAGKSJBYAS-UHFFFAOYSA-N 476.938 3.963 0 40 JHAB CCCOc1c(Cl)cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC 9509364 MWMUGGVVVWFWTG-UHFFFAOYSA-N 482.986 3.801 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCc5ccccc54)s3)CC2=O)cc1 9517909 VWQLRLYXHBPLJX-KRWDZBQOSA-N 493.614 3.520 0 40 JHAB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)Nc1ccc(N2CCOCC2)cc1 9641847 DQFKNMCRDJRTRQ-UHFFFAOYSA-N 466.588 3.970 0 40 JHAB CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)CC)cc3)o2)cc(OCC)c1OCC 9707766 AQEDTCCATLVPFG-UHFFFAOYSA-N 489.550 3.979 0 40 JHAB CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1 9725963 ANXRHSZOLLFIPN-UHFFFAOYSA-N 457.571 3.743 0 40 JHAB O=C(CNC(=O)c1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 10027060 ZRNRUMRXRJFQKA-UHFFFAOYSA-N 465.575 3.773 0 40 JHAB Cc1ccc(CSCCNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 10229294 RVJBYDMGGJLBCV-UHFFFAOYSA-N 478.544 3.718 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1I 10543748 ACOVZMVBJFKZRJ-UHFFFAOYSA-N 491.347 3.574 0 40 JHAB C[C@H](CNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)c1nc2ccccc2n1C(F)F 10640276 PKRPSTDCLFLVRM-ZIAGYGMSSA-N 462.522 3.676 0 40 JHAB CC[C@H](Sc1nnc2n(CCCOC)c(=O)c3ccccc3n12)C(=O)Nc1ccc(F)cc1 12046861 GJJYZENJXRFUQH-IBGZPJMESA-N 469.542 3.729 0 40 JHAB C[C@H]1CCc2c(sc3nc([C@@H](C)Nc4ccc(NC(=O)CN5CCOCC5)cc4)[nH]c(=O)c23)C1 12557342 YHPQFRKTSWBXFG-JKSUJKDBSA-N 481.622 3.553 0 40 JHAB Cc1cc(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc2ccccc12 12609684 SLCICYNZOAPAEQ-UHFFFAOYSA-N 452.555 3.557 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)c(C)c1C 12695164 KLQWLBIPYQKLBJ-UHFFFAOYSA-N 480.634 3.870 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12713177 IFDJKUZFRPSQCE-RUZDIDTESA-N 459.550 3.957 0 40 JHAB C[C@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)c1ccc(Br)cc1 12738611 VHTBSPSRSQCUCF-AWEZNQCLSA-N 486.395 3.911 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)n2)cc1 12774022 IAFGTYNKXQDNIS-HOTGVXAUSA-N 487.603 3.869 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)[C@H](c3ccco3)C2)cc1 12777345 QFRYCMHPRUBVRW-LVXARBLLSA-N 490.491 3.572 0 40 JHAB COc1cc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)ccc1OC(C)C 13011341 SYBLNVKXCCXSAM-UHFFFAOYSA-N 496.633 3.617 0 40 JHAB COc1cc2cc(CN(Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC 13033642 VOAIMBWPEOPJLW-UHFFFAOYSA-N 488.592 3.719 0 40 JHAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1C)c1ccc2c(c1)OCCCO2 13164935 RKEIWHJPVTZJOA-OAQYLSRUSA-N 453.568 3.644 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 13679329 IJRRHPJSETYBEC-UHFFFAOYSA-N 451.397 3.966 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)ccc1Cl 14411256 REYLHNNYDLBYSQ-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(NC(=O)C2CCCCC2)cc1 15771980 SSUOEQGTJZQMKQ-UHFFFAOYSA-N 452.536 3.904 0 40 JHAB CCN(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1cccc(C)c1 16065612 BUTQBUYSXZEVDN-UHFFFAOYSA-N 457.640 3.655 0 40 JHAB COc1ccc(-c2noc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)n2)cc1OC 16842766 NCJCAJAROLEZRI-UHFFFAOYSA-N 457.490 3.895 0 40 JHAB Cc1ccc(-n2ccn(CN(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)c2=S)cc1C 16875201 IOBCXXCCBFXSPW-OAQYLSRUSA-N 473.668 3.888 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1F 18838719 UESQGSRFZNCSAZ-HNNXBMFYSA-N 486.521 3.897 0 40 JHAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 20013977 XWCONOYUBFKHDW-UHFFFAOYSA-N 482.967 3.609 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(Br)cc2)cc1C 20015134 AQOWQGBOHHGNGW-OAHLLOKOSA-N 469.401 3.654 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N[C@H]1CCCc2ccccc21 20018950 GSUUTOZGBSVOSJ-VWLOTQADSA-N 464.587 3.780 0 40 JHAB CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NC3CCCCC3)C(=O)N12 20642966 AJLNKTNCGTZQJI-UZLBHIALSA-N 483.638 3.522 0 40 JHAB O=C(CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)NC1CCN(Cc2ccccc2)CC1 20730160 KWYAHADCQUQOMY-UHFFFAOYSA-N 480.012 3.670 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)COc3ccc4oc5c(c4c3)CCCC5)ccc21 21339589 CKJZDHZGXCISNS-UHFFFAOYSA-N 497.569 3.829 0 40 JHAB C[C@@H](OC(=O)CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)C(=O)Nc1ccc2ccccc2c1 22104906 RFWHBKPOJGBTGA-CLYVBNDRSA-N 473.529 3.653 0 40 JHAB CC(=O)N(c1nc(COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cs1)c1ccccc1F 24889529 FAFXXEMGYOFCPJ-UHFFFAOYSA-N 453.451 3.550 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)CC1 26882898 GNRMJGVBCXXTSU-UHFFFAOYSA-N 455.532 3.736 0 40 JHAB COc1cccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2)c1 27580099 LKNQVPSCYVENRW-UHFFFAOYSA-N 492.557 3.941 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@H](C)C(=O)Nc1ccccc1F 28675573 LMLKIPOIZPHQHH-MRXNPFEDSA-N 498.532 3.770 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)cc1S(=O)(=O)NC1CCCC1 31600418 GRJPQGDCAPFFHM-UHFFFAOYSA-N 468.579 3.971 0 40 JHAB CCOC(=O)C1=C(CN2CCC[C@H]2c2cccn2C)NC(=O)N[C@@H]1c1ccccc1OC(F)F 32857786 HMKQSWHAHHIPOS-GHTZIAJQSA-N 474.508 3.635 0 40 JHAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1cccc(SC)c1 32984911 JTIZCALPXKKTAJ-UHFFFAOYSA-N 494.594 3.984 0 40 JHAB CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(C)C[C@H]12 33428992 WCLPROWZLCLCAL-JTHBVZDNSA-N 453.384 3.843 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4ccc(F)cc4)c3)C2=O)o1 33851019 XMBNMTRVKXERGE-NDENLUEZSA-N 450.422 3.877 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(Sc3ccc(Cl)c(C(F)(F)F)c3)nc2)CC1 34863338 HKEKJNQVQUAJIS-UHFFFAOYSA-N 451.923 3.841 0 40 JHAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 48274634 UPQNHEFGIPOFPQ-IRXDYDNUSA-N 457.470 3.774 0 40 JHAB COc1cc(OC)cc(-c2nc3c4ccccc4n(CC(=O)c4ccc(F)cc4)c(=O)n3n2)c1 65535123 GQBKSNBVTQVBFD-UHFFFAOYSA-N 458.449 3.750 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)cc1 67219429 RYJMHBNCDIXBGI-UHFFFAOYSA-N 488.891 3.708 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287020 BXIQDKYDDGDQJD-QHCPKHFHSA-N 484.597 3.541 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)[C@H](C)C2)NC(=O)N[C@H]1c1ccccc1OCC 67689729 RFGUNPMDPIDTOY-IBVKSMDESA-N 492.620 3.776 0 40 JHAB 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 72320606 WNQOJADRYQERDA-LOUOFTHPSA-N 457.567 3.728 0 40 JHAB biogenic,in-vitro O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 89875052 KUSUXQCVWZZSLB-UHFFFAOYSA-N 494.436 3.525 0 40 JHAB O=C1[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Br)cc1 100848432 BEIMPRFIOSBXAZ-IIAWOOMASA-N 473.373 3.995 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222473421 CREWRVRBHYBWQN-DEOSSOPVSA-N 487.666 3.710 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222927707 IKRGBZOAXLDMGX-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223522033 RPPOZQKEOBKCRK-HSZRJFAPSA-N 458.624 3.713 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224547017 HMUYYAJHRLSGDK-DEOSSOPVSA-N 487.666 3.812 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225112855 OVYPMPVFRWGTTM-QHCPKHFHSA-N 487.666 3.657 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)Cc1ccccc1F)c1ccccc1 226049025 GOVHMVCSUDKNND-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB COc1cccc(N(C)C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 226059186 RBOHZYAZSUZKAE-UHFFFAOYSA-N 484.574 3.879 0 40 JHAB CO[C@H]1CN(CC(=O)Nc2nc3ccc(F)cc3s2)C[C@@]12CCCN2C(=O)OCc1ccccc1 257281957 ORRRNCUJXLDWRE-OFVILXPXSA-N 498.580 3.876 0 40 JHAB CC1(C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)CCN(CCc2ccccc2)CC1 257296591 RDLRCVVLDDXRNU-RUZDIDTESA-N 460.622 3.697 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccccc1 260846821 ZWWQORDOXNQWQY-JPYJTQIMSA-N 465.575 3.749 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ccccc34)C2)cc1OC 408554993 WCOSXSAWQKYGCY-SFHVURJKSA-N 454.548 3.896 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 408592747 OHEVCZUDPVAZMS-UHFFFAOYSA-N 492.041 3.551 0 40 JHAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 408650506 BCUNKSWLRIYQQF-CYBMUJFWSA-N 498.841 3.680 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1C 408668165 QYLNMEGBWLIAJQ-PGFDOFGXSA-N 472.541 3.964 0 40 JHAB CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cccc1OC 409149827 RUTBCMWXKAJCQA-RCCKNPSSSA-N 497.573 3.606 0 40 JHAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409169915 RFXWGWCWWQUUQT-UHFFFAOYSA-N 478.603 3.528 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OC(F)F 409343900 IRLOGNJUZDHMEU-IDUWFGFVSA-N 478.429 3.700 0 40 JHAB CN(C)CC(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 643553209 CHTWHDXHKCIXOD-UHFFFAOYSA-N 459.432 3.657 0 40 JHAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n3nccc32)no1 1772596609 YNEKZIAHQNGKBZ-UHFFFAOYSA-N 473.455 3.767 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 687454 NJFFPNIPCAIMHJ-UHFFFAOYSA-N 497.621 3.901 0 40 JHAB CCOc1cc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c(OCC)cc1-n1cnnn1 1325310 MZLAAWSCSYKWCK-UHFFFAOYSA-N 479.562 3.528 0 40 JHAB CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O 1342121 WMYFWDRRRQPPEY-UHFFFAOYSA-N 492.536 3.665 0 40 JHAB C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(Cl)cn1 2620571 UKSIHQASPAEJGA-SNVBAGLBSA-N 452.319 3.903 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3216187 MWJJGNYTFWXXMM-UHFFFAOYSA-N 451.278 3.545 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 3380509 PIXXMZLLRYTYAG-MBSDFSHPSA-N 491.569 3.654 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1 4093149 RAEBUDFWDUCFPH-HXUWFJFHSA-N 495.634 3.543 0 40 JHAB COc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 6177046 XLUDJCSBEDWQKA-QGZVFWFLSA-N 467.547 3.643 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1cccc(OC)c1 6631796 VDZRWRZECVXGLE-QFIPXVFZSA-N 496.999 3.873 0 40 JHAB COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)c3cccs3)s2)cc1 8588086 KSHFWFJHAVUTFH-UHFFFAOYSA-N 452.583 3.712 0 40 JHAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1 8599071 DJQHIVDXINDJDP-UHFFFAOYSA-N 453.568 3.748 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cs1 8860757 SGUZQAVDKLLKSW-UHFFFAOYSA-N 463.515 3.643 0 40 JHAB C[C@]12C(=O)N(c3ccccc3C(=O)NCc3ccccn3)C(=O)N1CCc1c2[nH]c2ccccc12 8918308 AMRUXLJDIASRHH-MHZLTWQESA-N 465.513 3.733 0 40 JHAB biogenic CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(Cl)c4)cc3)nn12 9142208 BGYBUUTVRTXLOT-UHFFFAOYSA-N 456.984 3.873 0 40 JHAB CN(Cc1nc(-c2ccccc2)no1)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9227120 SDRUGTFTFVWJTR-UHFFFAOYSA-N 490.585 3.949 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1F 9357938 HBZSXWIASHIIHG-VOMPUTFMSA-N 456.926 3.591 0 40 JHAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N4C[C@@H](C)O[C@H](C)C4)ccc3c2=O)cc1 9485929 WITKUJNKWSKRJG-HZPDHXFCSA-N 453.491 3.917 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCC2)c1 9491095 JODUHPSLUUJBRX-UHFFFAOYSA-N 487.622 3.715 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCOc1cccc(Br)c1 9585012 KPUILNCTNJAGFF-UHFFFAOYSA-N 471.373 3.506 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9602421 AQSZNYDVKAJVKQ-AREMUKBSSA-N 459.502 3.532 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)NC(=O)c2ccccc2Cl)ccc1Cl 9634885 SQTIMGBPXAVBNT-ZDUSSCGKSA-N 472.394 3.781 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C)S(C)(=O)=O 9670164 LAUUUZMYHYUHIB-UHFFFAOYSA-N 476.986 3.902 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)n2)cc1 9812725 AOKODDVUAAQOEZ-UHFFFAOYSA-N 475.456 3.811 0 40 JHAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)NCc1ccc2c(c1)OCO2 9829871 UBRQFEMTHFZSFF-UHFFFAOYSA-N 462.527 3.660 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(C)cc2)cc1OC 9846003 COIBNGOKYSZPKC-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C#N)c1 9973680 NDSLRYBWCYSRMK-DHIUTWEWSA-N 486.480 3.649 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1 10302969 UPFUGCDFICNPMV-UHFFFAOYSA-N 471.348 3.636 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1cc(C2CC2)nn1-c1ccccc1 10688228 HTWPTIZVIABCBY-UHFFFAOYSA-N 456.593 3.526 0 40 JHAB CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 11918090 CWJHDECCXIZBTK-SFHVURJKSA-N 492.981 3.553 0 40 JHAB CCOc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 11996887 NXKCKOWJROGLQA-GOSISDBHSA-N 455.536 3.569 0 40 JHAB CCOc1cc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)CC)c3)o2)cc(OCC)c1OCC 12342317 IZTQEDLQTWTIRA-UHFFFAOYSA-N 489.550 3.979 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1Cl 12375519 ZSEYGRPNODGBFD-UHFFFAOYSA-N 490.940 3.762 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@H](CC)N[C@@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@@H]2C1=O 12420021 VAEARAFEYFYBKU-GGISIDAXSA-N 465.981 3.865 0 40 JHAB Cc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444301 ZDRKTPAHZNDBKW-UHFFFAOYSA-N 451.446 3.601 0 40 JHAB COc1cc2nc(CNc3ccccc3C(=O)NCc3ccc(C)cc3)[nH]c(=O)c2cc1OC 12527572 FTLJOCBPWARQKA-UHFFFAOYSA-N 458.518 3.791 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)c1 12582969 GJAQEZQYISYHEG-UHFFFAOYSA-N 462.597 3.641 0 40 JHAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12583868 SLRPCUKXWYMUTH-PBHICJAKSA-N 492.648 3.921 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cc(F)c(F)cc1Cl 12608044 QQAVKUQXMGEQHR-UHFFFAOYSA-N 499.967 3.882 0 40 JHAB Cc1ccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1 12709106 QLFBZCASXDQDCK-UHFFFAOYSA-N 485.654 3.905 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 12808904 MNPYVHHPGNGSEN-UHFFFAOYSA-N 455.511 3.612 0 40 JHAB CC(C)(C)C(=O)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)CC1 12847531 ATRHOHPGBQXIDJ-ROUUACIJSA-N 463.504 3.874 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 12853027 HXWLCDBTQKELHA-OAQYLSRUSA-N 458.543 3.847 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12932478 JMIMGUFDHFCDPH-MRXNPFEDSA-N 463.912 3.958 0 40 JHAB C[C@@H](O)Cn1c(SCC(=O)NCc2ccccc2Cl)nc2ccc(Br)cc2c1=O 12986759 CZULVXMPGLBVRE-GFCCVEGCSA-N 496.814 3.602 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031432 BJMMSILUANKWHZ-RUZDIDTESA-N 475.549 3.970 0 40 JHAB CC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)Nc2ccccc2C)CC1 13084775 YLCZKKODBSRSCD-RUZDIDTESA-N 458.562 3.572 0 40 JHAB Cc1cccc(N2CCN(CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)CC2)c1C 13097789 MZVZGWWCCDUXFG-QHCPKHFHSA-N 471.399 3.613 0 40 JHAB COc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)cc1 13113258 SJAVTOBUNLADNY-AWEZNQCLSA-N 466.592 3.834 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(F)cc2)cc1 13673986 KGCFZZNWJNXWCH-UHFFFAOYSA-N 491.629 3.802 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 14135510 GOFIMRGFGSPXTQ-UHFFFAOYSA-N 486.977 3.619 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1 14391203 IDCVAIPNLNQWIF-OAHLLOKOSA-N 451.386 3.727 0 40 JHAB CC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccc(C(C)=O)cc4F)CC3)o2)cc1 14705315 FYTYCYUNEBKIDW-UHFFFAOYSA-N 492.503 3.997 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1 16848624 QJZOKGWFQWFLMZ-UHFFFAOYSA-N 459.549 3.595 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 17161629 PNPAVIJGOSKGDV-CQSZACIVSA-N 457.504 3.677 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2sc(-c3cccs3)nc2C)cc1S(=O)(=O)N(C)C 17831450 VGQLGZYGVXUNHH-UHFFFAOYSA-N 479.605 3.534 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc3nsnc23)nc2sc3c(c2c1=O)CCCC3 19078003 DTBUMYOKJNOUKG-UHFFFAOYSA-N 487.632 3.719 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(OC)cc2)cc1 19898777 XCUBYCHNQVIKLV-QHCPKHFHSA-N 487.512 3.868 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F 20007069 ZUAVIURVHJXNAS-FQEVSTJZSA-N 460.502 3.810 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)cc1 20453423 UUSFTOIGZQJGKC-UHFFFAOYSA-N 481.574 3.581 0 40 JHAB O=C(Nc1ncccc1O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 22265351 CVKOJDVFKNNBFG-UHFFFAOYSA-N 454.327 3.664 0 40 JHAB COc1ccc(-c2nc(CSc3nnc(CCC(N)=O)n3Cc3ccco3)cs2)cc1OC 22408158 BRYLHCNUVNFHTP-UHFFFAOYSA-N 485.591 3.770 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)cc1 22517153 KLNPGWYCMTTWFN-VWLOTQADSA-N 499.608 3.757 0 40 JHAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc1)C2=O 22585320 XQIBUZGAKNIISD-OKZBNKHCSA-N 483.590 3.570 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CN1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2 22931961 XFOAOTANMSXEBR-UHFFFAOYSA-N 485.628 3.996 0 40 JHAB CCc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)cc1 23125873 IZZXANZRAYGMOU-UHFFFAOYSA-N 460.490 3.784 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c(Br)c1 23365910 IHUIXTIUDDNCJD-LJQANCHMSA-N 487.442 3.958 0 40 JHAB CCC(=O)c1ccc(OC[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 24829589 PGSUBZQSGTWDKH-JOCHJYFZSA-N 453.560 3.910 0 40 JHAB Cc1ccc([C@@H](NC(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)C2CC2)cc1 28949199 RBTLSCKPFXJXMF-HXUWFJFHSA-N 455.609 3.550 0 40 JHAB CCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3C2)NC(=O)N[C@H]1c1ccc(Cl)cc1 30673196 YXMDIBXMUHXMNW-QHCPKHFHSA-N 485.968 3.587 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)n1C 32745233 XGLGKYDJBREGSE-UHFFFAOYSA-N 465.535 3.662 0 40 JHAB O=C(Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)c1nn(-c2ccc(F)cc2)c2c1CCCC2 32832932 VIRROIMUOHRSNP-UHFFFAOYSA-N 469.480 3.565 0 40 JHAB COC(=O)c1c(C)cccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N[C@H]2CCCC[C@H]2C)c1 32848556 DZKKIBSLVWHXEN-QAPCUYQASA-N 474.579 3.900 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)O[C@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2 32865495 BOCLHZYGZAYCKX-MRXNPFEDSA-N 472.501 3.577 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)COc2cccc3c2OC(C)(C)C3)cc1OCC 32966716 VQDFIMDIRDSAKS-UHFFFAOYSA-N 456.539 3.673 0 40 JHAB O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc2c(c1)CCC2 35532551 NBSNKFZUKBLKRI-KRWDZBQOSA-N 481.603 3.504 0 40 JHAB Cc1cc(C)n(-c2ccc(COC(=O)[C@@]34CCC(=O)N3c3ccccc3C(=O)N4C(C)C)cc2)n1 36759098 FQXDKLCMIQZHFF-HHHXNRCGSA-N 472.545 3.920 0 40 JHAB O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(Cc2ccc(Br)cc2)CC1 38831399 PRGRPVBQZMSGBJ-UHFFFAOYSA-N 486.454 3.810 0 40 JHAB COC(=O)c1c(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)nc2ccccc2c1-c1ccccc1 39990591 QZYIADNWXWBOMA-QHCPKHFHSA-N 459.546 3.512 0 40 JHAB Cc1cc(C)n(Cc2cccc(CNC(=O)[C@H](C)NC(=O)c3ccc(Br)s3)c2)n1 40154922 TWZZEMJFOLSLSA-HNNXBMFYSA-N 475.412 3.807 0 40 JHAB O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 44845435 PNRANISCPZBSPB-RCZVLFRGSA-N 462.571 3.978 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(C(F)(F)F)[nH]3)ccc2Cl)cc1 45947086 MYTQPQMLJIGZRS-UHFFFAOYSA-N 489.863 3.929 0 40 JHAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414535 WJXMPFVLAVASSN-RUZDIDTESA-N 477.561 3.664 0 40 JHAB CCOC(=O)[C@H](NC(=O)CS[C@H](C)C(=O)Nc1cc(C)on1)c1cccc2ccccc12 58166606 LKAWDPIEFJHMAM-QVKFZJNVSA-N 455.536 3.617 0 40 JHAB COc1ccccc1C(=O)N1CCCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 62602235 OQMPJQQDNDYNHQ-UHFFFAOYSA-N 481.556 3.931 0 40 JHAB O=C(c1cccn1-c1cccc(I)c1)N1CCCN(c2nccs2)CC1 62625904 VEKLUKDHPOMIKV-UHFFFAOYSA-N 478.359 3.891 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985844 MDIMMQGQRYGOJS-QHCPKHFHSA-N 480.542 3.685 0 40 JHAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 71326939 LTAAZSHDVNSSCB-UHFFFAOYSA-N 496.523 3.749 0 40 JHAB CCOc1ccc(CC(=O)OCC(=O)Nc2cc(Cl)c(OC)cc2OC)cc1OCC 72330929 CHTGSDDERFKJIN-UHFFFAOYSA-N 451.903 3.879 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1 89626302 AZFLDGRDWBVHQP-UHFFFAOYSA-N 482.510 3.882 0 40 JHAB Cc1nc(-c2nc(C(=O)NC[C@@H]3CCCO3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155188 XTPFEULNRHOOCP-SFHVURJKSA-N 451.477 3.742 0 40 JHAB Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)C2=O)cc1 98002341 ICENWZAWYHDHAU-SFQUDFHCSA-N 499.511 3.558 0 40 JHAB Cc1c(C)c2c(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)cc3c(c2oc1=O)CCC(C)(C)O3 100783812 GUORJAXLSPVJJM-CALCHBBNSA-N 471.550 3.899 0 40 JHAB CCOC(=O)Cn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(Br)ccc21 100877284 CDWJLRBHHBHOIJ-XDOYNYLZSA-N 463.353 3.925 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OC)c(Br)c3)C2=O)o1 108102137 MHHIERIYGWNGMW-QPEQYQDCSA-N 469.675 3.584 0 40 JHAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223194542 KEQOMJJLQYNLQO-RPWUZVMVSA-N 465.598 3.706 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224657669 MLCBRSNTTHCFMZ-DEOSSOPVSA-N 477.605 3.951 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 224795859 OTTYCSHGNIBHOB-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB COc1cc2c(cc1S(=O)(=O)NCc1nc(-c3cccc(Br)c3)no1)CCCC2 225208766 XWEKEGVDUNAXGA-UHFFFAOYSA-N 478.368 3.865 0 40 JHAB CN(CC(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)c1ccc(Cl)cc1 225255129 RHDNZBRLSOCZHF-UHFFFAOYSA-N 476.986 3.624 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 225440937 ONNXVSGZHGKDAY-GOSISDBHSA-N 490.622 3.697 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225726471 MTJPHOPEMIJWSD-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2CC)cc1 226071218 FBTWKHWYVQIGCW-UHFFFAOYSA-N 469.401 3.978 0 40 JHAB CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257217755 DAMACDDNJPDVEL-RNEGGKCOSA-N 462.590 3.900 0 40 JHAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CCc2ccccc2)CC(=O)O)cc1 257228506 FUDIOWRWKDJFHP-VWLOTQADSA-N 456.542 3.718 0 40 JHAB CC1CCN(CC(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)CC1 257320989 VZQGHNOMZFYUQN-UHFFFAOYSA-N 455.643 3.809 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1 260748751 CCIYYBAHMDADFT-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260878630 BTZNXFSGLUZZMP-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1NC(=O)c1ccc(Cl)cc1Cl 408555428 ATVHFJCLPBWLTJ-ZDUSSCGKSA-N 459.351 3.712 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)c1 408658703 LOJOYTVMEROVEV-SALAOISXSA-N 494.547 3.677 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408925259 LOGRCMMQILOZGS-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2C)c1 409134360 OIIMUPWRPCXTJU-MRXNPFEDSA-N 481.578 3.522 0 40 JHAB COc1ccc(CN[C@@H]2C[C@@H](O)[C@H](CO)[C@H]2Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)cc1 604382226 LPOGHXMJUSNHNA-MOUTVQLLSA-N 487.522 3.861 0 40 JHAB biogenic,in-vitro COc1cc(CNC(=O)Nc2cccc(N3C(=O)CNC3=O)c2)ccc1OCc1ccccc1 613063828 DBNUVOYQBSBOBL-UHFFFAOYSA-N 460.490 3.652 0 40 JHAB CS(=O)(=O)c1ccc(CNC(=O)COc2ccccc2C(F)(F)F)cc1C(F)(F)F 1524839873 DPFZEWLSKNKGHO-UHFFFAOYSA-N 455.376 3.823 0 40 JHAB CN(C)C[C]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 1560411817 FJMXOGLWCWEFRR-UHFFFAOYSA-N 467.549 3.677 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NCc2ccc(F)cc2F)[nH]1 2332241905 FXDMBXRJGKAHRH-IVGWJTKZSA-N 468.548 3.751 0 40 JHAB Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 862887 XZJKXVMMANRQPT-SSDOTTSWSA-N 479.322 3.897 0 40 JHAB Cc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)CC2)cc1 1324509 JWYUPKQINWPIGC-UHFFFAOYSA-N 462.941 3.545 0 40 JHAB CCc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)N2CCOCC2)cc1 1441229 UZGYXLOLRQBFBZ-DCEDVJGZSA-N 498.373 3.762 0 40 JHAB COC(=O)c1c(NC(=S)NC(=O)c2nn(C)cc2Br)sc2c1CCCCCC2 2453604 NQVYYCCEFREEFD-UHFFFAOYSA-N 485.429 3.817 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1 3468547 GLLMPUQITWYQBA-UHFFFAOYSA-N 456.495 3.836 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc2c1CCCC2 3500793 HMZNUMYNBBTHDT-UHFFFAOYSA-N 473.580 3.519 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCCC2(CCCCC2)C1 6300737 UKFKPNJXRPAUFI-QHCPKHFHSA-N 464.614 3.914 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3OC)n2C)sc(C)c1C 6599393 JDYAAWQAYODTDE-UHFFFAOYSA-N 490.607 3.989 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 8591651 JRLKHUHSZGGJOS-QFIPXVFZSA-N 475.476 3.979 0 40 JHAB CCCCn1c(CN(C)Cc2ccccc2N2CCCC2)nc2cc(S(N)(=O)=O)ccc21 8725230 LDYOHIQLUOSRMG-UHFFFAOYSA-N 455.628 3.716 0 40 JHAB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 8740289 WVKNKNKVHAFAEV-GMGMNIKZSA-N 478.637 3.768 0 40 JHAB biogenic Cc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)cc1 8897310 CFRLPMIUPWNLTD-UHFFFAOYSA-N 460.559 3.839 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)OC 8917934 CCQRSWKCKXJMMB-KBXCAEBGSA-N 470.547 3.719 0 40 JHAB biogenic O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)N[C@H]1CCS(=O)(=O)C1 9168073 CLOMGTYVPYNSMS-NOCRFKNCSA-N 496.610 3.633 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(S[C@H](C)C(=O)Nc2nccs2)n1C 9263375 BTQSWGFRHFYYOE-WDEREUQCSA-N 450.977 3.535 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N(C)C)cc1 9313692 CAZIGIOQFMFUIO-HSZRJFAPSA-N 453.564 3.529 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3cc(OC)c(Br)cc3OC)C2=O)cc1 9348966 SQAZRDXOTWSEGI-JOCHJYFZSA-N 477.355 3.918 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccc(O)c2)cn3C2CC2)CC1 9423308 IAPLXPGUZUIIJC-UHFFFAOYSA-N 450.514 3.575 0 40 JHAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 9460150 TWWKRBOGADNOPL-SQHAQQRYSA-N 479.577 3.605 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/c1nc2ccccc2c(=O)n1-c1ccccc1 9494838 XWFXPGFWWRTYEE-DRUFCSCSSA-N 460.559 3.729 0 40 JHAB CCOC(=O)NCCc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3C[C@H](C)S4)c2)cc1 9526085 JNCDDTKISYYERY-HNNXBMFYSA-N 487.607 3.529 0 40 JHAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 9599524 BSEXRMKVAVOUQN-SFHVURJKSA-N 457.577 3.862 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)nc1C 9642960 JXDQXBSBBJEMQX-UHFFFAOYSA-N 479.514 3.685 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)c1ccc(C)cc1 9646238 HRBGITCMMJJCGO-UHFFFAOYSA-N 458.561 3.986 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1 9665160 AHKSUUCPQHGOHR-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 9757882 COGVXLKLXVNFKY-QFIPXVFZSA-N 475.998 3.710 0 40 JHAB COc1cccc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1 9831379 ZNZFRKKSXYFJBU-UHFFFAOYSA-N 453.502 3.672 0 40 JHAB COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)N1CCN(c2ncccn2)CC1 9832056 JCGXGQOIVWNBLU-OUKQBFOZSA-N 466.545 3.700 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccccc1)c1c2ccc(Cl)c1Cl 9872279 FXJFRABGCKSLGD-HXUWFJFHSA-N 463.346 3.695 0 40 JHAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)no1 9875198 UEYCKLBKGXPRCP-UHFFFAOYSA-N 473.576 3.549 0 40 JHAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2c1 9938045 LABIVDSGKVHYSX-UHFFFAOYSA-N 452.576 3.874 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccccc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973115 LEGJUWRVKZDOEZ-FCHUYYIVSA-N 461.470 3.778 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)c2)cc1 10444457 LHZTZVXIVPMYHI-PMAPCBKXSA-N 488.606 3.761 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 10456960 IRKYVCZGTYCADX-QFIPXVFZSA-N 473.614 3.529 0 40 JHAB Cc1cc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1 10551309 LPMDMYYIUGPKBO-SNVBAGLBSA-N 452.747 3.529 0 40 JHAB COc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCC(=O)NCc2ccco2)cc1OC 12175229 MQLNCHNCRYVMMM-UHFFFAOYSA-N 472.881 3.676 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC13CC4CC(CC(C4)C1)C3)n2C 12604222 OZJNSVADRWYCBC-UHFFFAOYSA-N 472.655 3.621 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCC(c2ccccc2)CC1 12610314 SVIFVHDSYRLBQM-UHFFFAOYSA-N 497.661 3.718 0 40 JHAB O=C(NC1CCCCC1)C(=O)N(Cc1cccnc1)[C@H](C(=O)NCc1ccco1)c1ccccc1 12641521 WGUDEXSHEDZWMS-DEOSSOPVSA-N 474.561 3.510 0 40 JHAB C[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(C(=O)N2CCOCC2)CC1 12736742 JOJHRNQOOQHBEJ-LJQANCHMSA-N 468.001 3.869 0 40 JHAB CCc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 12780692 SYOHCRPMPHRKPF-UHFFFAOYSA-N 452.580 3.533 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1)c1cccs1 12791784 CRXVHPMGNCTHGA-GZTJUZNOSA-N 481.599 3.759 0 40 JHAB CCOc1ccc(NC(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1S(=O)(=O)N1CCCC1 12794031 NNUVEJUHIHMXCL-UHFFFAOYSA-N 497.621 3.902 0 40 JHAB COc1ccc(NC(=O)CSCC(=O)Nc2ccc(I)cc2)cc1 12798794 QFCGQOPAPJJYTD-UHFFFAOYSA-N 456.305 3.610 0 40 JHAB C[C@H](NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)O 12890738 GNGVBGZAPPIIBI-AWEZNQCLSA-N 451.475 3.532 0 40 JHAB biogenic CN(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)S(=O)(=O)c1ccc2ccccc2c1 12908560 ZAYSDOVALJGYAM-UHFFFAOYSA-N 464.513 3.654 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N(C)c3ccccc3)CC2)cc1 12925968 QJYRPQCDMCXRKY-IBGZPJMESA-N 472.607 3.805 0 40 JHAB CCc1cc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)ccc1Cl 13008329 UJFFUQGVOAZIGQ-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB O=C(CN1CCN(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)CC1)Nc1ccccc1C(F)(F)F 13164200 UFWFZDINHRWPTB-ZHACJKMWSA-N 497.521 3.746 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 13498835 UYZNWKVALBOLLM-DEOSSOPVSA-N 498.628 3.710 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506735 PACIBDAFFHKPAS-HSZRJFAPSA-N 481.574 3.913 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 13548852 CIHDINBCZKORMX-OAQYLSRUSA-N 458.518 3.741 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1 13726197 NCPKRPQZGUGTBT-ZASNTINBSA-N 490.563 3.685 0 40 JHAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14043249 XWVUIFPLWAJNMV-JOCHJYFZSA-N 453.539 3.631 0 40 JHAB CN(Cc1ccc(OCC(=O)NCCSCc2c(Cl)cccc2Cl)cc1)S(C)(=O)=O 14396337 FLFDMKWCLZMOFS-UHFFFAOYSA-N 491.462 3.813 0 40 JHAB COc1ccc(C2=NO[C@H](Cc3c(Br)c(OC)c4c(c3OC)OCO4)C2)cc1 15084769 NRNQJRODYBTXSE-CYBMUJFWSA-N 450.285 3.939 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1 15153878 UWJGZCHOENMTMJ-JOCHJYFZSA-N 458.470 3.959 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cc(C)on3)nnc12 16860750 UUQSEHMSGDJLHS-OAHLLOKOSA-N 490.545 3.517 0 40 JHAB CNc1nn(CC(=O)Nc2cc(Cl)ccc2OC)c(N)c1-c1nc(-c2ccc(C)cc2)no1 17051895 RPRAFGQPZGSKAY-UHFFFAOYSA-N 467.917 3.833 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)cc1OC 17086260 FVJIIQVFCYJMAD-QFIPXVFZSA-N 465.510 3.630 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3csc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1 18121392 OMTOQBNQOYGARM-UHFFFAOYSA-N 483.590 3.673 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](c1cccc(F)c1)c1nccn1C 18236049 DFCPMNBVUCLGLU-QFIPXVFZSA-N 470.570 3.562 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)OCc2cc(=O)n3ccccc3n2)[C@@H]1c1ccccc1OC 19179237 SQEBUPFXHBDBEM-NLFFAJNJSA-N 463.534 3.526 0 40 JHAB COc1ccc(CN2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 19877455 HHFNSLOYYKRFMZ-AREMUKBSSA-N 469.585 3.730 0 40 JHAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)NCCc3ccccc3)n3c2nc2ccccc23)cc1 19962239 CGPYQSXIERKOKT-RUZDIDTESA-N 468.557 3.924 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008301 YLLOXVHNLCNTKZ-UZUQRXQVSA-N 456.539 3.601 0 40 JHAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)c1 20008892 HHLPTTCVFMLKAO-QFIPXVFZSA-N 454.548 3.541 0 40 JHAB CSc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1 20012016 ZQANVSAJHUSJJT-ZDUSSCGKSA-N 457.415 3.669 0 40 JHAB Cc1ccc(CN(C)C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(C)c1 22358723 XDQKWZUNXVPUSS-UHFFFAOYSA-N 450.608 3.830 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 22428979 QKYLHGILBLDZOL-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929484 LHIAZFVIUYUFOG-HHHXNRCGSA-N 468.605 3.946 0 40 JHAB CCN1CCN(C(=O)[C@H](C)Sc2nc3scc(-c4cccs4)c3c(=O)n2CC)CC1 23295962 AHSXUSQIZYTKAI-AWEZNQCLSA-N 462.666 3.851 0 40 JHAB O=C(COc1ccccc1C(=O)NCc1ccccc1CN1CCOCC1)Nc1ccccc1F 24378986 GBDPCGGVWKPPEG-UHFFFAOYSA-N 477.536 3.605 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24975739 OUFKQKZTHSUXDZ-UHFFFAOYSA-N 485.631 3.597 0 40 JHAB O=C(CN1CCN(c2ccccn2)CC1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 25048024 YNXDXPBJZGOFAS-NRFANRHFSA-N 455.518 3.921 0 40 JHAB Cc1nn(Cc2ccccc2)c2sc(C(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)cc12 25323570 RLOFWASZIOZWLP-UHFFFAOYSA-N 489.601 3.978 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COCCOc2ccc(Br)cc2)CC1 26780662 ZPVOTLIISHRONN-HXUWFJFHSA-N 483.834 3.989 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1 27546860 WPGYJQLWAHYJMT-VWLOTQADSA-N 459.546 3.823 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1OC 30955691 ILIBADMQPWTLMA-KRWDZBQOSA-N 450.539 3.843 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 32728089 RKCZFFFSJTVFHE-HSZRJFAPSA-N 499.608 3.688 0 40 JHAB O=C(CN1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1)N1CCCC1 35300894 QERUZLRXZDNQEB-UHFFFAOYSA-N 462.981 3.935 0 40 JHAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2c(C)ccc(C)c2[nH]c1=O 35313580 YZENDXQLSBTXDX-XMMPIXPASA-N 481.618 3.631 0 40 JHAB Cc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCN(C(=O)C4CC4)CC3)o2)c1 40488400 OWFZWNFHBIWIGV-UHFFFAOYSA-N 451.548 3.541 0 40 JHAB CCOc1ccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1 57688622 FOFRJKUCWYIXFD-UHFFFAOYSA-N 452.580 3.978 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1noc(-c2ccsc2)n1 58195996 ROVHAVQXIBIKPX-UHFFFAOYSA-N 474.608 3.612 0 40 JHAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67689647 IDQZPBKDONWBKB-NRFANRHFSA-N 475.376 3.597 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)c1 67694885 UTDGYFUQZQXULX-UHFFFAOYSA-N 489.475 3.939 0 40 JHAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O)C1CCCCC1 101131408 ZSTQIQZFCZVEEE-FGYAAKKASA-N 494.419 3.572 0 40 JHAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Br)cc4)no3)C2=O)cc1 101261158 HJPKJXBHDCJOLN-MSOLQXFVSA-N 481.310 3.555 0 40 JHAB CCCc1nn(-c2nc3ccccc3o2)c(O)c1[C@@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O 101983872 AVFGKZYUDZXCSX-KRWDZBQOSA-N 458.474 3.921 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21)Nc1ccc(Br)cc1 102001291 YAWWLNOZRJCGST-JKSUJKDBSA-N 497.136 3.688 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)C1 102313355 HAWIRZUORGLNQI-AVRWGWEMSA-N 487.622 3.752 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccccc1Br 108897621 ZEWJRHQMSQSFNL-UHFFFAOYSA-N 455.374 3.709 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222543225 MYBVWXBZRLFJQO-CYFREDJKSA-N 493.604 3.794 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 222732076 PMJVJWWLFFKDDE-HXUWFJFHSA-N 476.573 3.989 0 40 JHAB C[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222918569 HFOUBRRIDKXYCT-HNNXBMFYSA-N 465.413 3.971 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 222930256 PAXJADDDIAPESK-LJQANCHMSA-N 450.510 3.947 0 40 JHAB Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223193696 ORFLCAASMJHVSB-DQEYMECFSA-N 461.635 3.876 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 223577288 YPMIEJBRMXDFGF-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223716238 MPPGAAKDFNITPP-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223727912 IICWLUPLIFFBIB-UHFFFAOYSA-N 450.576 3.865 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 223874804 TUTKTEORNNZZEV-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 224620394 FYPSKMSAOGXBCM-XMMPIXPASA-N 456.583 3.971 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224769270 NUNUNHRZMHWEIE-OAQYLSRUSA-N 487.666 3.828 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 224804651 FBJHOTWWUKRFLY-ZDUSSCGKSA-N 469.013 3.959 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)ccc21 225094504 CFIDHVODRSRYFL-CYBMUJFWSA-N 468.000 3.838 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934069 SDVJDZIBBCIESH-CALCHBBNSA-N 475.062 3.936 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1 260921064 OGLQFCYKBKXIDY-UEVCKROQSA-N 462.575 3.810 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 408617035 CBINLWKSFIEURD-UHFFFAOYSA-N 494.613 3.624 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)cc1 408625511 SUGDNMMFGUAYGF-KRWDZBQOSA-N 494.997 3.955 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408651976 CTEXBRLFMYHMPM-LZQZEXGQSA-N 464.905 3.754 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1 408655506 HMXKECBTDDKLPS-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(Br)cc2)cc1 409056070 DVFMTAHCDLPZKW-UHFFFAOYSA-N 453.402 3.863 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)sc2c1CCCC2 409114676 PSGHURCVRIOIDP-UHFFFAOYSA-N 480.608 3.525 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(C)cc2)n1C 409148292 YAJJFRNQWUBSNT-INIZCTEOSA-N 453.568 3.662 0 40 JHAB CCN1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)CC1 409411232 VABGTWXMMBYJBF-UHFFFAOYSA-N 479.602 3.838 0 40 JHAB O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)C1 502787055 GCOBJYYNXHBMRT-RTWAWAEBSA-N 457.578 3.636 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2c(C)noc2C)Cc2cc(F)c(F)cc21 643581275 INDLIUGFLWEWSX-UHFFFAOYSA-N 462.541 3.610 0 40 JHAB O=C(c1ccnc(C(F)(F)F)c1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 2055781431 DLWAPLNIHBRRMS-BWKNWUBXSA-N 496.489 3.533 0 40 JHAB CC1=C(C(=O)Nc2ccc(I)cc2)[C@H](c2ccc(F)cc2)NC(=S)N1 645527 UQTHHIJEFGDSSB-INIZCTEOSA-N 467.307 3.862 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1339276 OPVOUDJUJCOSAT-DEOSSOPVSA-N 473.464 3.847 0 40 JHAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)cc1 1837093 CLEBCDFIYKXZFN-VLOXRPPESA-N 482.989 3.849 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnnn1-c1ccccc1)CC2 3387304 CTAFPXZYZFRMQL-VWLOTQADSA-N 487.585 3.946 0 40 JHAB COc1ccc(O)c(C(=O)c2cc(SCC(=O)O)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1 3426013 VVQZEWVOOOTEQG-UHFFFAOYSA-N 496.566 3.910 0 40 JHAB COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3CCCCO3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 4758769 SWHRJVKQGVUYGL-PIOWIHJBSA-N 498.528 3.960 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCCCC2)cc1 6322197 IWRLKUSHKUOHFD-DEOSSOPVSA-N 458.566 3.764 0 40 JHAB COCCn1c(SCC(=O)c2ccc(C)cc2)nc2cc(C(=O)NC3CCCC3)ccc2c1=O 8599268 BIGXJZKNTGVCNC-UHFFFAOYSA-N 479.602 3.999 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2c3c(nc4ccccc24)CCC3)c(=O)n(-c2ccccc2)n1C 8692215 TWPJFORJAHCMNX-QGZVFWFLSA-N 470.529 3.705 0 40 JHAB C[C@@H](Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)C(=O)N1CCCC1 8803504 JNRVUGBBTKCXQU-MRXNPFEDSA-N 461.547 3.598 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(F)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 8969491 FGWNJHUEYKTYOZ-NDBXHCKUSA-N 481.483 3.790 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995253 IPPXTRKCOYXKEV-UHFFFAOYSA-N 462.525 3.906 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1 9124830 IQWVJQVRJSHXNP-UHFFFAOYSA-N 461.503 3.797 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1 9513932 ARYQOQWYUPOQKS-JOCHJYFZSA-N 490.629 3.961 0 40 JHAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)N1CCCCC1 9539703 UMZGFKXJCWQLKC-AWEZNQCLSA-N 468.934 3.838 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCc1csc(Nc2ccccc2)n1 9591636 JRYSZJLVKNUCSK-UHFFFAOYSA-N 451.957 3.952 0 40 JHAB CN(C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9662733 RIMSIVXTOMIKJU-QGZVFWFLSA-N 497.564 3.841 0 40 JHAB O=C1[C@H]2Sc3[nH]c(=O)sc3C3(CCCC3)[C@H]2C(=O)N1c1ccc(Br)cc1 9705017 DKPJKZISWINIBN-NEPJUHHUSA-N 451.367 3.675 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 9790429 JMFWYTXNSGEZSL-HSZRJFAPSA-N 495.601 3.681 0 40 JHAB Cc1cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(Oc2ccccc2)cc1 9829428 JBRYAPCHHMGQJL-UHFFFAOYSA-N 498.587 3.725 0 40 JHAB CCC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1 9871654 RTJAQWIEOFCYOB-UHFFFAOYSA-N 460.486 3.956 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(F)cc2)c1 9907880 NHSRSEYCBFDPTA-UHFFFAOYSA-N 461.493 3.827 0 40 JHAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)C1=O 9963399 HGSUZTPNDHKHMX-JOCHJYFZSA-N 497.445 3.666 0 40 JHAB CC1CCN(CCCNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 9986800 GJIRZLJPIHGTJN-UHFFFAOYSA-N 455.624 3.680 0 40 JHAB COC(=O)c1cc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)ccc1OC 9988877 WRCZGXHHYWWYSG-UHFFFAOYSA-N 494.997 3.630 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2 10186711 LVXDGLKJIOPLRF-UHFFFAOYSA-N 470.982 3.958 0 40 JHAB CC(C)C[C@H](NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1nc2ccccc2[nH]1 10961744 QPIXUWKZZMIURE-KRWDZBQOSA-N 469.592 3.692 0 40 JHAB COC[C@@H](C)NC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444697 CIUKHHBOIBHQGC-OAHLLOKOSA-N 486.952 3.537 0 40 JHAB COc1ccc(-c2cc(C(=O)NCc3ccccc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 11696167 WJUQOTSIPUSGTF-HXUWFJFHSA-N 490.585 3.705 0 40 JHAB COC(=O)c1ccc(OC[C@@H](O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 12511964 UIOJEWQTGJXLML-HXUWFJFHSA-N 462.531 3.648 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCSc1nc2ccccc2[nH]1 12519911 WTUAIORHGZBVLZ-UHFFFAOYSA-N 453.568 3.881 0 40 JHAB Cc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)N4CCN(c5ccccc5)CC4)c(=O)c32)cc1C 12663048 NVLHBEZPLFJERZ-UHFFFAOYSA-N 484.604 3.671 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21 12752466 FLZFBWKHUPSBBQ-OAHLLOKOSA-N 463.456 3.697 0 40 JHAB CCOC(=O)C1(S(=O)(=O)c2ccc(OC)cc2)CCN(Cc2ccc(Cl)cc2)CC1 12859148 WFZJAPXXXRBYNZ-UHFFFAOYSA-N 451.972 3.720 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13023593 YESKKXXHIHXFSA-RUZDIDTESA-N 486.576 3.914 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)Cc2nc3ccccc3c(=O)[nH]2)sc2c1CC[C@H](C)C2 13100316 FLHCSIDSRSHTJJ-LSDHHAIUSA-N 482.606 3.745 0 40 JHAB COc1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl 14251540 ULOOWPPMVOIHLR-UHFFFAOYSA-N 468.959 3.597 0 40 JHAB CCOC(=O)c1ccc(OC[C@@H](O)Cn2c(CC(=O)NCc3ccccc3)nc3ccccc32)cc1 14290631 MVUNGPMDTSCACF-QFIPXVFZSA-N 487.556 3.512 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019078 PPSSNZMFGOZRBU-CQSZACIVSA-N 471.970 3.994 0 40 JHAB CC(C)c1cnc2c(c1SCC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n(C)c(=O)n2C 15883481 JXRDCXKBDOSZLC-UHFFFAOYSA-N 466.485 3.505 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 16428948 RXFZIGHWKOPHKO-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 16890458 VJIRYNDNGAVTLA-UHFFFAOYSA-N 450.564 3.953 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1cc(C(F)(F)F)ccc1Cl 17189728 YTSQDBRSQIWTLE-UHFFFAOYSA-N 488.853 3.917 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 18461502 XASVDYBGCZUDLP-KMNQLKEXSA-N 489.012 3.697 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccco3)c3nc4ccccc4n32)cc1 19817606 FSWBKLARHIDNQO-OAQYLSRUSA-N 458.474 3.923 0 40 JHAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c12 19823555 BRNQENXCKHLTTP-UHFFFAOYSA-N 454.571 3.507 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)c(C)c2)cc1 19856555 JTOBDDQDHHGSBI-UHFFFAOYSA-N 466.559 3.852 0 40 JHAB CCN(CC(=O)Nc1ccc2sc(C(=O)OC)cc2c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930406 PVSXZYSVRIBWGH-UHFFFAOYSA-N 496.994 3.999 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)/C=C/c1ccc(Br)cc1 20074934 SEWBCQBTGRCRBT-JXMROGBWSA-N 465.731 3.722 0 40 JHAB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(-c4ccccc4Br)nc3c12 20592259 XBMIOLZURMUORC-UHFFFAOYSA-N 469.387 3.848 0 40 JHAB Cc1csc(-n2c(C)cc(C(=O)COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)c2C)n1 21278873 CUBOMUGCQLNLEH-UHFFFAOYSA-N 469.607 3.918 0 40 JHAB COc1ccc(CCC(=O)Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)cc1OC 21770504 ZUNWOAYYLKHHJB-UHFFFAOYSA-N 475.592 3.794 0 40 JHAB COC(=O)c1ccc(OC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)c(OC)c1 23446839 YFCKLHAICBKXQO-UHFFFAOYSA-N 450.369 3.914 0 40 JHAB CCOc1cc(CNCCNC[C@H](C)O)cc(Br)c1OCc1ccccc1F 23471980 JOKHYLATBAUMMR-HNNXBMFYSA-N 455.368 3.626 0 40 JHAB O=C1CCCCCN1Cc1nnc(SCc2noc(-c3ccco3)n2)n1-c1cccnc1 25057924 YCEWWSGBFSRNJB-UHFFFAOYSA-N 451.512 3.500 0 40 JHAB O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(c2ccccc2)CC1 26113553 VMYFBSIKNKEFJF-XMMPIXPASA-N 498.004 3.645 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccs4)on3)cc2)n1 27990588 DUOKNHRWIWDCFO-UHFFFAOYSA-N 455.521 3.863 0 40 JHAB Cc1ccc(-c2nc(C)sc2CC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1 29863865 DOCCWCCDCXZNJE-UHFFFAOYSA-N 472.618 3.839 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nn1-c1ccc(Cl)cc1 32740781 AQRWWOCOGFRWEM-IBGZPJMESA-N 451.910 3.943 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 32926632 XJKQSDWVFFJCJD-UHFFFAOYSA-N 498.587 3.579 0 40 JHAB C[C@H](NC(=O)CS(=O)(=O)c1nnc2ccc(C(F)(F)F)cn12)c1ccc2ccccc2c1 40152223 FGTYBSLJJCYOQS-ZDUSSCGKSA-N 462.453 3.552 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(NC(=O)c2cnoc2C)c1 40155205 FWKUTWWAJVPNAB-UHFFFAOYSA-N 466.313 3.807 0 40 JHAB COc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(C)cc4)no3)c2N)cc1 46914437 ZIWJXFPHYLCRGP-UHFFFAOYSA-N 450.524 3.860 0 40 JHAB O=c1c2sccc2n(Cc2nc(-c3ccc(F)cc3)no2)c(=O)n1Cc1ccc(F)cc1 48986909 OITPGDGBRHLJMC-UHFFFAOYSA-N 452.442 3.650 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(Br)cc1 51357825 MDFQRJWAHCIVNO-UHFFFAOYSA-N 482.309 3.752 0 40 JHAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C(=O)c1c(C)nn(C)c1C 58574915 RDVSWJNLQDKIIP-UHFFFAOYSA-N 464.522 3.908 0 40 JHAB Cc1cc(=O)c(C(=O)NCC(C)(C)N2CCC[C@@H](C)C2)nn1-c1ccccc1C(F)(F)F 59983528 WPEUVYLEFDLGJL-OAHLLOKOSA-N 450.505 3.800 0 40 JHAB O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3ccc(F)cc23)CC1)c1ccc(F)cc1 95948811 XQMFMEXGCDFART-UHFFFAOYSA-N 472.439 3.874 0 40 JHAB O=C(c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1 100164578 ZBHAIKKYDRXZFB-SZPZYZBQSA-N 451.954 3.982 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 102129366 UQEXSGUKJHVOGY-YZIHRLCOSA-N 465.477 3.818 0 40 JHAB C/C(Cl)=C\CON1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@@H]2[C@@H]1[C@]1(Cl)C[C@]2(Cl)C(Cl)=C1Cl 104158875 IZOGVHQYSJNDAP-ZKWCLUFNSA-N 473.567 3.737 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2OC)C1=O 205694391 GETTZJKCJQYTFS-VZUCSPMQSA-N 479.146 3.820 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 223619482 QADSWIMNMNSTDR-UHFFFAOYSA-N 470.566 3.716 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223730921 FZTPQIPCPCJZNL-SFHVURJKSA-N 492.041 3.582 0 40 JHAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223973609 MJJZSZYUNBEMSA-UHFFFAOYSA-N 484.550 3.671 0 40 JHAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 223986813 PKSWNYIQJVKUQI-UHFFFAOYSA-N 460.596 3.984 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224282725 UWNMXCZXTGKRAX-OAHLLOKOSA-N 467.538 3.678 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224327981 KHWJFAQINGCJOR-NRFANRHFSA-N 494.057 3.666 0 40 JHAB Cc1cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1Cl 224417127 UZKQOZYUZNNEEX-SFHVURJKSA-N 481.014 3.786 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1OC 224768387 HWIRUVPAMIZVRP-UHFFFAOYSA-N 454.976 3.528 0 40 JHAB CC(C)CNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225156749 JAOXPRSINJCEHO-UHFFFAOYSA-N 493.998 3.630 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 225557726 SFQNMKAWDMVYOR-ZDUSSCGKSA-N 475.061 3.979 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(Cl)cccc2Cl)cc1 225833034 CKDMANZTIDEOCU-UHFFFAOYSA-N 477.435 3.672 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 225904933 NQKRQUNZJHSLEF-GOSISDBHSA-N 450.004 3.749 0 40 JHAB CN(Cc1ccc(OCCN2CCCC2=O)cc1)C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257265228 LXUZCNORRMVTCS-IBGZPJMESA-N 490.526 3.549 0 40 JHAB Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 261029014 WVABCVFSGBLRDN-GOSISDBHSA-N 494.057 3.601 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 408544227 UICJPVLDUJQQJH-UHFFFAOYSA-N 461.950 3.623 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408594097 SDRVVNYDVSFMHN-VIZOYTHASA-N 451.262 3.558 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1 408638564 SAWPLZWPOGBNMZ-FQEVSTJZSA-N 467.518 3.821 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408653787 AQTXXBRINOVPRJ-LTLLVOOCSA-N 458.514 3.746 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(OC)c3)CC2=O)cc1 408668085 UUCIEBUGVBBNCS-LJQANCHMSA-N 482.533 3.577 0 40 JHAB CC(=O)Oc1c(Br)cc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O 408916991 KEOPKMRVBUORLY-CHHVJCJISA-N 494.164 3.907 0 40 JHAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCC(C)C)CC2=O)cc1 409123098 DWSQSSRPRAQYLW-HXUWFJFHSA-N 451.567 3.700 0 40 JHAB CC(C)Cn1c(CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)nc2ccccc21 604418554 SLLHXRQVMCBHFM-KKCLFWLVSA-N 460.578 3.851 0 40 JHAB CCn1cnc2cc(C(=O)N3CCN(C(C)C)CCCN(C(=O)COC)c4ccccc4C3)ccc21 643555053 RZSKIEGOKSCJQE-UHFFFAOYSA-N 491.636 3.792 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1)N1CCC(CO)CC1 643583903 FKWIBCCJKAIZSW-UHFFFAOYSA-N 464.610 3.627 0 40 JHAB CN(C)C(=O)CN1CCOC[C@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 2037849899 GOIUJXGBAVKYEX-GOSISDBHSA-N 469.586 3.667 0 40 JHAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccccc1 870676 LIDOZDFROKAVQV-FQEVSTJZSA-N 459.527 3.946 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1 887193 QYWFLONRDXICJI-NRFANRHFSA-N 489.605 3.820 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 983585 DFVPYQDRFKEMIZ-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccccc4Cl)C3)n2)cc1OC 1362913 CRFZGZZHAXIUPC-HNNXBMFYSA-N 463.943 3.976 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 1372945 NBCRMFCNLCTCET-UHFFFAOYSA-N 474.496 3.506 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376221 DSQJQZLOCSAEAF-VWLOTQADSA-N 466.501 3.510 0 40 JHAB CC1=C(C(=O)OCC(F)(F)C(F)(F)F)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 1508389 ZOUWACCADHNLDG-GFCCVEGCSA-N 487.175 3.547 0 40 JHAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c(C)c1 2476122 RFSFKBMXYMGJQG-UHFFFAOYSA-N 498.630 3.509 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2ccc(C(=O)OC)o2)ccc1C 2623443 QFEKPGOMOLFKPX-UHFFFAOYSA-N 457.504 3.947 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)cc2)nc(C)n1 3236231 LYIPOPLYDPCDTK-UHFFFAOYSA-N 476.562 3.949 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1C 3254770 JAHOSFAQSDCGGE-UHFFFAOYSA-N 450.582 3.969 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1 3410974 JFRRUKYRARTRPZ-UHFFFAOYSA-N 467.473 3.569 0 40 JHAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3ccccc3)C[C@@H]1C(=O)N2 6131115 OFUROLLEOMYHNC-JOCHJYFZSA-N 475.932 3.935 0 40 JHAB biogenic,in-vitro CCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCc1ccccc1 6193466 NQOOYNLGGAQPJH-UHFFFAOYSA-N 452.624 3.755 0 40 JHAB Cc1ccc(S(=O)(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2Cc2ccc(Cl)cc2)cc1 8382925 ORBIURYQLIXJEI-QFIPXVFZSA-N 468.962 3.893 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 8430602 ITTIOINGDMUMKB-UHFFFAOYSA-N 495.601 3.590 0 40 JHAB COc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 8607528 SYIZEUNGJAWHRE-UHFFFAOYSA-N 476.514 3.646 0 40 JHAB CC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 8892209 ZNQXQVBJFKGRBH-OAWVOVMNSA-N 465.553 3.612 0 40 JHAB Cc1cc(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c(C)n1C[C@H]1CCCO1 8896021 BPUPVHPBNRQJBW-MRXNPFEDSA-N 477.608 3.650 0 40 JHAB COCCNC(=O)c1c(NC(=O)CSc2nc(Cc3cccs3)n[nH]2)sc2c1CCCC2 9051196 SLKLMWZPOZREQN-UHFFFAOYSA-N 491.664 3.504 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)cc1)OCC3 9053762 LCEUATZIXMUAPO-OAQYLSRUSA-N 472.328 3.838 0 40 JHAB COc1cc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc(OC)c1OC 9291071 HYFJQHJCUXPUEQ-RPWUZVMVSA-N 469.501 3.912 0 40 JHAB CCn1c(CSc2nnc(C)n2C2CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9378117 FHKPVWBJENRKHL-UHFFFAOYSA-N 460.629 3.758 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3)C2)c1 9380964 VQWYVUBUHJMKSG-JOCHJYFZSA-N 455.561 3.598 0 40 JHAB C[C@H](OC(=O)c1cc(-c2cccc(Cl)c2)nc2nc(N3CCCCC3)sc12)C(=O)NC(N)=O 9508235 QDEGVPBVWCACDT-LBPRGKRZSA-N 487.969 3.742 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Cl)cc1Cl 9631983 BRLIEINIPWGMGV-CYBMUJFWSA-N 471.362 3.962 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)ccc4C)cc3C2=O)cc1 9635663 KAUHDMQFNIIVGH-UHFFFAOYSA-N 458.426 3.671 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9663899 GKNVWJWPMXBZIU-UHFFFAOYSA-N 453.495 3.771 0 40 JHAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCC(=O)N1CCOCC1 9740382 FVAJZBCXANDWDK-SANMLTNESA-N 473.529 3.704 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 10315170 DXHWRNNVUUSNMR-UHFFFAOYSA-N 484.530 3.852 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1 10317619 YWHYCWKMSMZXKK-UHFFFAOYSA-N 474.760 3.757 0 40 JHAB C[C@@H]1Oc2ccccc2N(CCC(=O)O[C@@H](C)C(=O)N(c2nccs2)C2CCCCC2)C1=O 10765418 JBSLJCWHGVTLCF-IRXDYDNUSA-N 471.579 3.945 0 40 JHAB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC(C)(C)N1 10813750 KVLTVBDQSVOHTO-UHFFFAOYSA-N 463.688 3.810 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)NCC1CCCCC1 11291813 HMOHHUXYXYOHTH-SFHVURJKSA-N 480.627 3.502 0 40 JHAB Cc1cc(NC(=O)Cc2cccs2)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695430 BBPYIXGDWYEBJW-UHFFFAOYSA-N 465.926 3.911 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@@H](C)C3)c12 11696181 UEAWTBMHLMGQLV-GDBMZVCRSA-N 458.609 3.700 0 40 JHAB CN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1 11778122 KZVCQVIYWZDTPW-UHFFFAOYSA-N 450.008 3.886 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1C 12486188 VHLAYTAJJBFZFY-NVQXNPDNSA-N 489.572 3.696 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCCn3cnc4ccccc43)c2)cc1 12551997 SWMGVRSDYHQYCH-UHFFFAOYSA-N 478.574 3.690 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cs1 12588370 MYMZPDBYTMVOQA-UHFFFAOYSA-N 470.620 3.678 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CSc2nccn2-c2ccc(Br)cc2)ccc1C 12629144 VGPAFRIXMJZZJY-UHFFFAOYSA-N 495.424 3.582 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)c(C)c1 12772561 NGVJLWWYTQAYOV-IBGZPJMESA-N 497.539 3.696 0 40 JHAB O=C(COc1cccc(F)c1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12774877 AUSNVTJYXVNCMY-UHFFFAOYSA-N 464.419 3.618 0 40 JHAB Cc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)nc(C(C)C)n1 12783213 AURZUTZNDCDUPB-UHFFFAOYSA-N 473.824 3.835 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)N2CCN(CCOc3ccccc3)CC2)s1 12802358 BAKFJKGGKCATAO-UHFFFAOYSA-N 485.635 3.606 0 40 JHAB O=C(CCOc1cccc(Br)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12945867 KQDDOPFYXDMDBU-UHFFFAOYSA-N 481.412 3.709 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2)c1 13011938 XKGPOESZRJTPFT-HSZRJFAPSA-N 477.542 3.742 0 40 JHAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 13038206 ZMHBBYRRIFLPAU-UHFFFAOYSA-N 475.526 3.935 0 40 JHAB Cc1ccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)cc1S(=O)(=O)N1CCCCC1 13147948 QTKZMKVVKVADTC-UHFFFAOYSA-N 479.606 3.600 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(OCc2ccccc2)cc1 13567076 JCBSWWCOEFQAPQ-UHFFFAOYSA-N 496.585 3.612 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1OC 13567281 VHKKKCMYTLHCLY-INIZCTEOSA-N 467.547 3.871 0 40 JHAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 13677831 HEFAMTMLRHBKGB-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB Cc1sc2ncn(CCC(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)c(=O)c2c1C 14198362 YLBDNAYAAAFVTA-UHFFFAOYSA-N 467.591 3.864 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc(OC[C@H]3CCCO3)cc2)CC1)Nc1ccccc1C(F)(F)F 14247574 FMZJBXQPBYKRHD-HXUWFJFHSA-N 491.510 3.660 0 40 JHAB C[C@@H](CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 15534077 FIJKHSNEXBZVKR-KRWDZBQOSA-N 452.532 3.792 0 40 JHAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1 16137509 AHTIGXRMOSTACT-GOSISDBHSA-N 460.914 3.846 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(O)cc4)nn32)cc1 17243568 KULMOIQGCCCSIE-QFIPXVFZSA-N 454.490 3.982 0 40 JHAB CCOC(=O)c1cc(CSC[C@H](O)[C@@H](O)CSCc2cc(C(=O)OCC)oc2C)c(C)o1 19626909 UUQUIGQQFNXNJU-ROUUACIJSA-N 486.608 3.731 0 40 JHAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)CCCN4C(=O)c5ccccc5C4=O)n3)cc2N(C)C1=O 19796697 ZWIMESXXOPDLME-AWEZNQCLSA-N 490.541 3.569 0 40 JHAB Cc1cc(I)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868831 QPAUFPJMSVUZAC-ZDUSSCGKSA-N 490.388 3.701 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCCO)cc2)cc1 19938107 MKMNKOQYKPKQRF-UHFFFAOYSA-N 488.993 3.531 0 40 JHAB COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Br)cn1)C(F)(F)F 19944516 NVHXKQBDADWJIE-OAHLLOKOSA-N 466.641 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 20040129 REQOVNJOYWHKQX-UHFFFAOYSA-N 452.960 3.767 0 40 JHAB COc1cccc(N2CCN(c3ncc4c(n3)C[C@@H](c3ccc(OC)cc3OC)CC4=O)CC2)c1 20101892 AOFIDZQRCATKGT-GOSISDBHSA-N 474.561 3.742 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20102472 RTSOJOZLOBZOPR-UHFFFAOYSA-N 458.967 3.903 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 22717229 KRKTZSAUUNDBTP-PCCBWWKXSA-N 480.542 3.725 0 40 JHAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)c12 26109278 QMLOVKNQMHPESS-UHFFFAOYSA-N 461.522 3.871 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCCCC1 26116169 UZRASAYMIMQSQP-UHFFFAOYSA-N 477.627 3.685 0 40 JHAB COc1ccc(CN(C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 26947285 XXMBBHALIHEXDT-WMZOPIPTSA-N 451.972 3.640 0 40 JHAB COc1ccc(NC(=O)CN2CCC(CCc3ccc(C)cc3)CC2)cc1S(=O)(=O)N(C)C 29168456 WKESFKHVEURGIB-UHFFFAOYSA-N 473.639 3.537 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c(C)c1 32640015 XZLUIMSIGNEZCH-RTBURBONSA-N 464.012 3.670 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H](C)NS(=O)(=O)c1c(Cl)cccc1Cl 32772503 MAZBLQMSWOQIDY-OAHLLOKOSA-N 495.432 3.838 0 40 JHAB Cc1ccc(C(=O)N2CCSCC2)cc1OCC(=O)Nc1ccc(I)cc1 62606538 XBUUFYGUCRGXKX-UHFFFAOYSA-N 496.370 3.806 0 40 JHAB Cc1ccc(OCCCC(=O)Nc2ccc3oc(=O)n(CC(=O)N4CCCCC4)c3c2)cc1 70017439 YEXFWPWAHBAKEV-UHFFFAOYSA-N 451.523 3.713 0 40 JHAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101420931 IYQGKCNIQYSHMS-ZNRKGROKSA-N 465.347 3.806 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)ccc1Cl 216367840 YLBJHAPDLRSGIG-UHFFFAOYSA-N 489.775 3.684 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222518836 PCDPHDNCNUIKJP-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222523993 IPJVLXGUGXHZGZ-FQEVSTJZSA-N 498.020 3.577 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223106922 SKBYSMAUSCSJIQ-UYAOXDASSA-N 491.629 3.541 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 223261451 OSSXPZDWCKPVTE-GOSISDBHSA-N 460.596 3.688 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 223286542 NKNWBGIIWOMGPD-KRWDZBQOSA-N 478.611 3.788 0 40 JHAB CC(C)Oc1cccc(CCCNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 223369501 SWDZBFKOHUXDFS-MRXNPFEDSA-N 454.539 3.656 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223634027 WXMOHNFKJFVQBI-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 224294210 RDLNIPQPVBGFTJ-NRFANRHFSA-N 470.595 3.625 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224682977 VJGJJQMTWGVDNM-NRFANRHFSA-N 495.645 3.858 0 40 JHAB C[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225038664 RCYIYHXLXQSKHF-SNVBAGLBSA-N 474.391 3.700 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc21 225113126 KTUHULXZDGGYFT-KRWDZBQOSA-N 465.984 3.528 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2C)cc1C 225250959 PYYCXCVLOCMGFX-OAQYLSRUSA-N 466.559 3.982 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O 225469007 KSQLPWXZZWLMEH-REWPJTCUSA-N 487.666 3.737 0 40 JHAB Cc1nc2c(c(Nc3ccccn3)n1)CCN(C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)C2 257276404 NTOQIKUXOYMRNU-LJQANCHMSA-N 452.559 3.598 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)cc1OCc1ccccn1 257315838 VCZANVBGHUSPPE-FQEVSTJZSA-N 472.545 3.648 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)c1 408593965 QZRAUQYEQUTLQI-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 408596166 PQAXDRUDVNEPBW-INIZCTEOSA-N 485.585 3.905 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408655690 IDJMEXCJPRJNQX-LQOLNCQKSA-N 467.349 3.531 0 40 JHAB COc1ccc(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 408664229 OFKQURUXWAOSQG-DORSAVSOSA-N 488.540 3.664 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408670758 YBKVWMJNIFIRDQ-PWIZWCRZSA-N 464.518 3.806 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1 408700623 JBGFQWXTFVQWOV-UHFFFAOYSA-N 485.650 3.568 0 40 JHAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2cc(Br)ccc2OC)cc1 408703806 HJVVCXBNGCKMEH-LJQANCHMSA-N 470.327 3.638 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 408824705 HIWLBDDVYVGMLE-IGSWSUAKSA-N 471.582 3.598 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409028180 IILOCMDHLJSPBP-UHFFFAOYSA-N 499.416 3.990 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OC 409145068 MPRIGZLTSHFJNF-PXLXIMEGSA-N 497.573 3.606 0 40 JHAB O=C(NCc1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 516355794 QQHSMSWAMBZSBN-RPBOFIJWSA-N 485.540 3.676 0 40 JHAB CN1CCOCCCCC2(CCN(C(=O)c3cccnc3N)CC2)COc2ccccc2C1 643580064 PNTRHDNKZOTIII-UHFFFAOYSA-N 452.599 3.598 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCc3ccccc3)cc2c1 928156 KAODRJBAHIHKCB-UHFFFAOYSA-N 464.635 3.899 0 40 JHAB NC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O 1702357 LGZLETYFLWJOAR-UHFFFAOYSA-N 480.732 3.534 0 40 JHAB CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 2970048 SRSGPJSEARIDRX-UHFFFAOYSA-N 488.569 3.970 0 40 JHAB COc1cc([C@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2cnccn2)cc(OC)c1OC 4399804 LLEIETJLDDXUMU-HSZRJFAPSA-N 492.576 3.801 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O 8395992 JYFQYJNQRDXTLB-MRACZJACSA-N 462.307 3.533 0 40 JHAB COc1cc(CN(C(=O)c2oc3ccccc3c2C)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8612562 ZVFRMMOTDFFQCR-QGZVFWFLSA-N 473.547 3.597 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 8687957 BAAKEVMQAQOBRI-UHFFFAOYSA-N 497.539 3.581 0 40 JHAB Cc1ccccc1OCc1n[nH]c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1 8721102 GUHMKUPJPRRRHG-QGZVFWFLSA-N 453.568 3.648 0 40 JHAB C[C@]12C(=O)N(c3cccc(C(=O)NCc4ccco4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 8918200 XOFNYJSIXHFCJU-SANMLTNESA-N 454.486 3.931 0 40 JHAB biogenic Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c1 8927374 CGPDVFRRHVAADB-LJQANCHMSA-N 461.470 3.895 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1 9127126 DUBGNIBCXWYGEP-UHFFFAOYSA-N 457.530 3.760 0 40 JHAB CC(C)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)cc1 9217374 RNCRDRPRUMBTLO-UHFFFAOYSA-N 484.666 3.989 0 40 JHAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccccc3OC(F)F)C[C@H]21 9232815 HGMBNFSQCITSTD-GOSISDBHSA-N 493.532 3.592 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nc(C)cs1 9262401 KARTUKVXTCXSRE-UHFFFAOYSA-N 450.977 3.628 0 40 JHAB COc1ccc([C@@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)Nc3ccccc3S2)cc1OC 9353136 FESSVTIZAREFRI-IBGZPJMESA-N 453.520 3.657 0 40 JHAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccc2c(c1)CCCC2 9376167 YVRQSROYKBWYTK-QGZVFWFLSA-N 459.637 3.714 0 40 JHAB CC(C)c1ccc(-c2nnc(NC(=O)[C@@H]3Cc4ccccc4CN3S(C)(=O)=O)s2)cc1 9461260 ATBZTMSXEXAASZ-IBGZPJMESA-N 456.593 3.654 0 40 JHAB O=C(Nc1nc2ccccc2nc1N1CCCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9514513 FNWNYQSMFFZLFR-XMHGGMMESA-N 491.617 3.881 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 9638236 MZCFQIJFSMLODZ-URXFXBBRSA-N 451.523 3.950 0 40 JHAB CN(c1ccc(-c2csc(NC(=O)c3ccc(-n4cccn4)cc3)n2)cc1)S(C)(=O)=O 9712112 FOVGQOOHOYVXKS-UHFFFAOYSA-N 453.549 3.644 0 40 JHAB Cc1ccc(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9731717 RJYVBFSFRAVUAW-UHFFFAOYSA-N 490.585 3.916 0 40 JHAB COc1ccc(/C=C/C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1OC 9829274 JDNGPZZBQPLYRS-SOFGYWHQSA-N 454.504 3.975 0 40 JHAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)n2)cc1 9844548 VJGVSOXYMDBCBQ-UHFFFAOYSA-N 477.542 3.690 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)cc1 10365994 TYCQXEJPBCRTAH-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)c1 10443391 VELDJVWETQVFLF-UHFFFAOYSA-N 490.965 3.764 0 40 JHAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2)CC1=O 10462320 VIWIKUXCEBLQPC-KRWDZBQOSA-N 469.538 3.552 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3cccs3)c12 11696125 PAQJHNTVIHHEJO-QGZVFWFLSA-N 466.588 3.758 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(F)c4)ccc32)cc1 12180429 BWNOKDGBOPCIMK-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB CNC(=O)c1ccc(NCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)cc1 12522179 MYWDHNYJTPRDLC-FQEVSTJZSA-N 478.574 3.915 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)CC1 12526267 BKNBRGOZDQGFSS-UHFFFAOYSA-N 499.561 3.716 0 40 JHAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 12534776 MXJXINVLRIKCSM-UHFFFAOYSA-N 477.634 3.564 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 12678012 VDOCRAUOXNZKRA-QHCPKHFHSA-N 465.550 3.556 0 40 JHAB COCCN(CCOC)C(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 12767925 UUKXXPYEBJKWNI-UHFFFAOYSA-N 454.474 3.750 0 40 JHAB COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 12818075 OUHLMTAIDUYMSK-UHFFFAOYSA-N 478.920 3.883 0 40 JHAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Cl 13056421 VLWQUBGJUPWMJG-HNNXBMFYSA-N 489.947 3.543 0 40 JHAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2C)cc1Cl 13134879 YSEAIIWJBSUGQR-UHFFFAOYSA-N 464.927 3.989 0 40 JHAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 13475047 PERJXZOIRVHGPJ-SHSBHQNSSA-N 474.594 3.717 0 40 JHAB in-vitro CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccccc1F 13502459 IZNNNDMDHAEYJW-DEOSSOPVSA-N 463.513 3.850 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506842 XVHYYDZRTQECPV-SANMLTNESA-N 473.573 3.881 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 13942857 CKSIZIULSXTAGN-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CC(=O)Nc2ccccc21)c1cc(Cl)ccc1Cl 14398272 JQNCBIVGBBFULJ-UHFFFAOYSA-N 456.351 3.525 0 40 JHAB C[C@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 15276256 OURVWVSOGZDWRJ-XISJZKQPSA-N 477.564 3.735 0 40 JHAB CSc1cccc(N2C(=O)N(CC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)c1 15868396 JNGKZUURKUTMCU-UHFFFAOYSA-N 467.572 3.860 0 40 JHAB COc1cccc(-c2nn(CC(=O)Nc3ccc(OC)c(OC)c3)c(=S)n2-n2cccc2)c1 16778085 ZQTLBBRRRXOZRZ-UHFFFAOYSA-N 465.535 3.858 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 16806619 YITDNORCJRJUIA-XGCWNURASA-N 458.514 3.655 0 40 JHAB biogenic CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 18063117 STTYUPQSVOGDFK-NMLBUPMWSA-N 480.362 3.943 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 18150934 VOYNRRGQEHGMKK-UHFFFAOYSA-N 457.379 3.589 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)c4ccccc4)CC3)C2=O)cc1 18322983 KDBXGOSSMKUQMV-XMMPIXPASA-N 463.578 3.736 0 40 JHAB C[C@@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18541967 WQVBDKCQJRWBKD-OAHLLOKOSA-N 463.567 3.547 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)c1ccc(Cl)cc1 19925882 YTXFSOJUOGOWDJ-UHFFFAOYSA-N 465.000 3.893 0 40 JHAB COC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1ncc(C(F)(F)F)cc1Cl)C(F)(F)F 19944306 DASXRUYHFMJQGQ-INIZCTEOSA-N 469.769 3.956 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20009193 AZKQYOLDIHLHFX-NTKDMRAZSA-N 482.602 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1C 20009272 LFZYUUPMLOSUBM-OAQYLSRUSA-N 460.502 3.810 0 40 JHAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009868 SMFQUEAFSXFQRK-FQEVSTJZSA-N 488.993 3.563 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)Cc2ccccc2)cc1 20011093 UANDWHQTKAVBQG-IBGZPJMESA-N 498.601 3.781 0 40 JHAB COCCNc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20289891 UMSXETCBGUWUDF-UHFFFAOYSA-N 475.640 3.708 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20403780 INOGDZRAJLMPBW-VWLOTQADSA-N 457.574 3.888 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)cc1C 21797125 CXEJHLJBSNXTNP-UHFFFAOYSA-N 475.549 3.994 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2OC)N2CCN(c3ccccc3F)CC2)c1=O 22697620 JAORGDXSRPHRQH-AREMUKBSSA-N 481.568 3.568 0 40 JHAB O=C(CN1CCN([C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)CC1)NC1CC1 22928327 ZVZXHTBDEWJTHH-JOCHJYFZSA-N 494.945 3.935 0 40 JHAB O=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc(Br)cc1F 22934806 AHYSORREAZKZJL-UHFFFAOYSA-N 497.796 3.827 0 40 JHAB COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 23158025 IFKHJYZMEFGHLK-NRFANRHFSA-N 495.605 3.742 0 40 JHAB C[C@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181319 MYUVPTXVXYNBKF-UUOWRZLLSA-N 498.599 3.711 0 40 JHAB COc1ccc(CN2CCN(Cn3nc(/C=C/c4ccccc4)[nH]c3=S)CC2)cc1OC 23257483 BQYGYXCNLMOIED-PKNBQFBNSA-N 451.596 3.904 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(F)cc3)s2)NC(=O)N[C@@H]1c1ccco1 24013447 NIQXPXYPPINRIY-MRXNPFEDSA-N 475.527 3.977 0 40 JHAB O=C([C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1)N1CCOCC1 24831695 QRUOIGYTYXIFKO-QHCPKHFHSA-N 469.538 3.639 0 40 JHAB CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 30872470 RYWIOEVUWKQOPM-UHFFFAOYSA-N 465.413 3.650 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2)c1C(F)(F)F 32626916 GQNGLUZGRZJAPJ-UHFFFAOYSA-N 499.467 3.886 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccccc4C)sc3n2)cc1 32995965 ZFTJYBXUJYFAFF-UHFFFAOYSA-N 477.546 3.554 0 40 JHAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)N[C@H]1CCCc2ccccc21 33478988 ZJRUQDYSCQUNOM-MWLMUJSGSA-N 469.501 3.668 0 40 JHAB O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 35168384 DLTCYRYLKMXDBM-UHFFFAOYSA-N 481.574 3.627 0 40 JHAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@]32C(=O)N(C)c3ccc(F)cc32)cc1 36359494 OLQCDWWPICYUIA-HSZRJFAPSA-N 452.463 3.866 0 40 JHAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(OC)cc(OC)c4)cnc23)cc1 38487112 LBHKWHHDWMEUBQ-UHFFFAOYSA-N 451.504 3.790 0 40 JHAB CCc1cc2oc(=O)cc(COC(=O)CSCC(=O)Nc3cc(C)on3)c2cc1Cl 39576170 PCBOFRWKQDVKII-UHFFFAOYSA-N 450.900 3.720 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2cc(OC)ccc2OC)c1 40309028 IFZHXNVXYJPIMQ-QFIPXVFZSA-N 450.495 3.702 0 40 JHAB biogenic COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2C)CC(=O)N3)cc1 40399946 XYIVQLGXGNRQNB-CQSZACIVSA-N 453.886 3.548 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426522 GBMGOGGOFXMATO-KRWDZBQOSA-N 465.550 3.550 0 40 JHAB CCN(C(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)c1cccc(C)c1 57426718 STPQYEBHJHBYQW-UHFFFAOYSA-N 451.523 3.774 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)c(C)c1 57493087 HZHBKLWJDYHGJF-UHFFFAOYSA-N 453.951 3.801 0 40 JHAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205084 IXJZCADRMHQDQV-HXUWFJFHSA-N 493.004 3.500 0 40 JHAB O=C(Nc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 89845671 OLHVBKVIBJIIPU-UHFFFAOYSA-N 471.529 3.724 0 40 JHAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5cc(F)cc(F)c5)CC4)c3CO2)cc1 97943808 VLZNSZBCELGOST-JOCHJYFZSA-N 481.503 3.627 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 101467549 TUZCWSSTLFAZAL-IMWWXNSKSA-N 490.556 3.969 0 40 JHAB CCOC(=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 102139824 VSCLKHKOGHPCTC-AJIIZAQNSA-N 456.498 3.673 0 40 JHAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@@H]12 103599629 SMKPRHGOELKOOX-XPWALMASSA-N 474.944 3.530 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(-c3ccc(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 195528749 AFXJSRMXIYMRBN-UFQFFXOXSA-N 476.532 3.977 0 40 JHAB O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(NCc5ccc6c(c5)OCO6)c(Cl)c4=O)(C3)C1)C2 217517952 AFAMMQVMYCWOBJ-BCVIDUSVSA-N 457.914 3.618 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)COc2ccccc2)cc1 223000983 QMLYUEDZDHZMCP-FQEVSTJZSA-N 462.546 3.816 0 40 JHAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 223038517 SYOUYSQSURYCMO-QGZVFWFLSA-N 476.595 3.768 0 40 JHAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(Br)c3)n2)cc1 223585416 WMOUULPXBPERQZ-UHFFFAOYSA-N 482.356 3.727 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3Cl)Oc3ccccc32)cc1 223997960 DWTRWRWWBQFJBN-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Br)cc1 224678286 JBUAZCHQMWJBCX-UHFFFAOYSA-N 489.819 3.844 0 40 JHAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 225078753 WFQTYKODHBIXIH-UHFFFAOYSA-N 473.403 3.859 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 225093200 IHCCIFXOWNHWEG-GFCCVEGCSA-N 453.973 3.530 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225233774 ZTQFKCMOYKTLDQ-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 225240498 JCWVGLIIDVAXEQ-LJQANCHMSA-N 486.977 3.800 0 40 JHAB CCc1c(C)nn(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3Br)cc2)c1C 257207739 BJAHMWQGCNLEIY-UHFFFAOYSA-N 462.369 3.933 0 40 JHAB Cc1ccccc1CC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257207916 BJXONORLFMLEGM-MHZLTWQESA-N 468.569 3.613 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1[C@H]2CC[C@H]1CC(Cc1ccc3[nH]ncc3c1)C2 257211853 CASWTBWOEQOMLP-DQEYMECFSA-N 474.605 3.900 0 40 JHAB COc1cc(C(=O)N2CCOC[C@H](Cc3ccc4cc[nH]c4n3)C2)ccc1OCc1ccccn1 257237910 HITONOHRKOVZEZ-LJQANCHMSA-N 472.545 3.877 0 40 JHAB COc1cccc(C(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1 257292128 QKDCPJMDKZKGKJ-AREMUKBSSA-N 486.996 3.899 0 40 JHAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1cccc(Cl)c1 408614846 IUVOYKKLMAGYCY-INIZCTEOSA-N 467.909 3.620 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408654656 GILYRTUNWIXHJF-SJQPQTGYSA-N 484.552 3.882 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408666252 XTGBQSZCKGPJFI-UHFFFAOYSA-N 451.401 3.564 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1 408961584 NMWICZVUUXEGNY-NDENLUEZSA-N 459.458 3.793 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C 409166285 CQMLYEIQKAXADT-UHFFFAOYSA-N 497.621 3.682 0 40 JHAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409244651 GVCVXDYQGDMCLM-LICLKQGHSA-N 461.877 3.808 0 40 JHAB O=C(COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O)Nc1ccc(F)cc1 409375091 FKRUELQMUMBQEO-STZFKDTASA-N 497.548 3.892 0 40 JHAB O=C(NCC(=O)N1CCCc2ccccc21)Nc1ccc(C(=O)NCc2ccccc2F)cc1 513075155 KNRREVWFPRSTOE-UHFFFAOYSA-N 460.509 3.857 0 40 JHAB Cc1ncccc1C(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585282726 ADSOHJXLCLVWAK-NDEPHWFRSA-N 491.563 3.868 0 40 JHAB Cc1cc(C)cc(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cc(C)cn4)c3)CC[C@@H]2O)c1 585286847 JPUUYSRHTYOTDI-NSOVKSMOSA-N 479.621 3.654 0 40 JHAB C[C@@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 604383132 OMCINJYMILHCBG-SONWIMMPSA-N 468.550 3.789 0 40 JHAB biogenic,in-vitro O=C(NCc1ccccc1)[C@H]1C[C@@H](NCc2ccc(F)cc2F)[C@H](c2cnc(C3CC3)[nH]2)[C@@H]1O 2332241915 ICDPKPDWCKLDFS-IVGWJTKZSA-N 466.532 3.505 0 40 JHAB COc1ccccc1CN(Cc1ccccc1F)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1 934119 QPFWZNHXXJXGCW-UHFFFAOYSA-N 467.526 3.510 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)NCCCc1ccccc1 2652063 PRAJJVFVMTZTHE-UHFFFAOYSA-N 460.461 3.532 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1 2711673 JRTXFSXQHGEUCL-UHFFFAOYSA-N 457.499 3.958 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1 2723457 UFLDSDQPJYNZID-UHFFFAOYSA-N 464.503 3.823 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1 2723463 ZHZAQVBXAIYDLZ-UHFFFAOYSA-N 490.541 3.745 0 40 JHAB O=C(Nc1ccccc1-c1ccccc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007755 HZKWBSUEKNDDDZ-UHFFFAOYSA-N 467.525 3.989 0 40 JHAB COc1c(Br)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2 5461936 NUYSHVFRJHAPSA-OAHLLOKOSA-N 478.339 3.634 0 40 JHAB O=C(c1ccccc1)[C@H]1[C@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F 6148062 VHFJHWDMMMTMKN-JKIFEVAISA-N 459.287 3.718 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCCN(CC)CC)cc2c1 6193084 GIKJIPAXPPNEAO-UHFFFAOYSA-N 489.730 3.677 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 8826132 PBRHRERVFMNXHA-UHFFFAOYSA-N 498.586 3.523 0 40 JHAB COC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 8851536 ZVQJOXOUECBGBC-UHFFFAOYSA-N 471.560 3.850 0 40 JHAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1 8877824 SXEQPNZICMWMTM-URXFXBBRSA-N 470.566 3.957 0 40 JHAB biogenic COc1ccc(NC(=O)Cn2cnc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)c(OC)c1 9111201 UVHZZYNATAODPV-UHFFFAOYSA-N 480.546 3.513 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(O)CCCCC2)c1 9113554 DRQAAEFSNCXQPV-UHFFFAOYSA-N 494.997 3.732 0 40 JHAB CCN(CC(=O)NC(C)C)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1 9119479 WEIOJGLZJZOBGB-UHFFFAOYSA-N 465.019 3.630 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 9492662 PUHVTSRVSHQQED-QGZVFWFLSA-N 488.610 3.657 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N(C)C)CCCCC3)c2)cc1 9586324 NZIRUCHBBWLPMT-UHFFFAOYSA-N 459.612 3.880 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1cccs1 9680394 QZTGQOIWYRICDA-WLJFKGHSSA-N 477.611 3.660 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)Nc1ccc(F)cc1)OCCO3 9704190 ZDVMFEONVINMJS-LJQANCHMSA-N 469.538 3.816 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C 9951735 KRFICSXAHTVFDZ-UHFFFAOYSA-N 474.970 3.569 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9951935 OCJFJKKEEWQFOD-OAQYLSRUSA-N 456.564 3.610 0 40 JHAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 10362177 JFFUKMBECVFTTR-UHFFFAOYSA-N 477.539 3.559 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3cc(CC)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 12062525 PWBNGELHGRWSLF-FQEVSTJZSA-N 453.560 3.747 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12486955 SQCUZCWPWNZKON-HSZRJFAPSA-N 477.542 3.750 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 12521192 RZPNFMVOHXKCMH-UHFFFAOYSA-N 479.602 3.890 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C(C)C)c1 12525643 QFKOBGCYIIFJAN-HSZRJFAPSA-N 497.621 3.500 0 40 JHAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12540964 MXJMSHXJQXGZES-UHFFFAOYSA-N 497.429 3.988 0 40 JHAB COC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 12565396 ACENEAFIIYMOJM-UHFFFAOYSA-N 465.527 3.972 0 40 JHAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12600216 JDHOBGSFJFQKLP-UHFFFAOYSA-N 463.770 3.849 0 40 JHAB CCOc1cc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)ccc1OCC(=O)N1CCCCC1 12601040 SKTDDNRFVQPFIN-IBGZPJMESA-N 477.565 3.548 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)Cc3cccs3)cc2)C[C@@H](C)O1 12733049 SDMQHFLJAFIHKV-QZTJIDSGSA-N 474.604 3.982 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 12754247 OOUXYTRLWFSDLV-DEOSSOPVSA-N 493.585 3.663 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2ccccc2c1 12776156 MDYOGCLMIDRTFA-SOKVYYICSA-N 473.529 3.646 0 40 JHAB Cc1nc(-c2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cs1 12801861 OTZCQTMAAWEMAD-HXUWFJFHSA-N 485.587 3.682 0 40 JHAB Cc1sc2ncn(CC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c(=O)c2c1-c1ccccc1 13112451 IOWXJTNSFSTWKO-UHFFFAOYSA-N 479.583 3.638 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 13370256 DGXLAVJUXUYBHE-ZHHULCEESA-N 458.609 3.833 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1C 13408840 VAUHUVXOFJARKF-LJQANCHMSA-N 450.520 3.739 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](C(C)C)N2CCN(c3ccccc3F)CC2)cc1OC 13505553 HTPZOQPUPUPYDL-XMMPIXPASA-N 468.577 3.591 0 40 JHAB CSCC[C@@H](C(=O)N1CCc2cc3c(cc2[C@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O 13592436 VWXCMGOJTFJTKZ-IERDGZPVSA-N 480.586 3.712 0 40 JHAB CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 13674942 AMNYEGGEJZILLB-UHFFFAOYSA-N 486.521 3.830 0 40 JHAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCN(c2ccccn2)CC1 13688614 AJQGMFDIHVSBLM-UHFFFAOYSA-N 497.577 3.594 0 40 JHAB Cc1csc(CC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)CC2)n1 14023003 HZKJDUONGBQZMM-UHFFFAOYSA-N 496.658 3.544 0 40 JHAB O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2c2cccs2)c1 14170886 QYVXUKULZUBQLI-IBGZPJMESA-N 496.054 3.670 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15028831 NTUZXHZJTPWBLN-OAHLLOKOSA-N 456.992 3.788 0 40 JHAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)c1 15139529 VGEAJJMXCKJDSL-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1F 16097225 ODUGKSZVAJGSRE-UHFFFAOYSA-N 475.567 3.726 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1 16347173 RCJMNJDMZHEFNG-UHFFFAOYSA-N 472.010 3.771 0 40 JHAB COc1ccc(-c2cc(C(=O)NC3CCCCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992834 OZZXWJULXLYOFV-LJQANCHMSA-N 482.606 3.837 0 40 JHAB CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@@H]2C3 17125173 KYKUTNUWXQVSSU-ZALBMCOMSA-N 477.605 3.825 0 40 JHAB biogenic,in-vitro COc1ccc(-c2nnc(SCC(=O)Nc3cccc4nsnc34)n2C[C@H]2CCCO2)cc1 19077655 NURWDFKPJXBTAP-MRXNPFEDSA-N 482.591 3.868 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(I)cc2)CC1 19867633 NRXWILVXPHUSFC-UHFFFAOYSA-N 498.386 3.780 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1Cl 20005931 HFHVKUOGQIASBA-FQEVSTJZSA-N 450.988 3.687 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 20023004 IGNZJYZLLXXVRC-HNNXBMFYSA-N 466.987 3.826 0 40 JHAB Cc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4I)cc3)nn12 20427376 NXHZGLBDAJRQQZ-UHFFFAOYSA-N 475.315 3.696 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(Cl)cc1Cl)C(=O)N1CCNC1=O 21605182 BSJCHLISAHPSGL-CYBMUJFWSA-N 491.400 3.978 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1c(Cl)cccc1Cl 22528713 KUQNNBCSEACHSR-UHFFFAOYSA-N 479.407 3.728 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CC=C(c2c[nH]c3ncccc23)CC1 22832194 WNMWZXMHSOZUPJ-UHFFFAOYSA-N 450.564 3.667 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 23042870 JMDRIMKHMQXVOZ-UHFFFAOYSA-N 490.029 3.934 0 40 JHAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)cc1 23126314 RHSMIAPXNYWUQY-UHFFFAOYSA-N 481.306 3.975 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(=O)Nc3nccs3)nc2c1 23879415 ZUGPUARXQLZJOR-UHFFFAOYSA-N 480.571 3.613 0 40 JHAB COc1ccc(-c2csc(NC(=O)CS[C@H](C)C(=O)Nc3cc(C)on3)n2)cc1OC 24004379 QMOXEXGLCCSQNM-GFCCVEGCSA-N 462.553 3.823 0 40 JHAB CC(C)(C)[C@H]1CCc2sc(C(=O)N3CCN(Cc4cc(=O)n5ccccc5n4)CC3)cc2C1 24970734 VOCCBWNYZBVSFM-IBGZPJMESA-N 464.635 3.865 0 40 JHAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 32776008 CUIONXYWJMOZCS-VIFPVBQESA-N 459.329 3.523 0 40 JHAB CCOc1ccc(NC(=O)C(=O)N[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OCC 32778546 MPALXLKLAHKEFK-GFCCVEGCSA-N 468.337 3.873 0 40 JHAB CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1 32832445 JFLAASJTXCDRNJ-UHFFFAOYSA-N 490.589 3.818 0 40 JHAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1 32913081 YCXCRZMZSWQEEJ-CYBMUJFWSA-N 469.895 3.641 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287513 AZZWPVZVLHDYAT-UHFFFAOYSA-N 458.490 3.926 0 40 JHAB COc1cccc(CNC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)c1OC 33293220 JAKOEAUKGGSAKR-UHFFFAOYSA-N 480.908 3.552 0 40 JHAB CC[C@H](C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12 34860139 YGMYTKXHMSPZCP-AWEZNQCLSA-N 451.552 3.969 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 35073750 RRMZSOSUPSSPEP-UHFFFAOYSA-N 490.581 3.570 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CC2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 36837366 QMYUMWJUTARIFQ-ZDUSSCGKSA-N 483.562 3.964 0 40 JHAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4Cl)ccc32)c1-c1ccccc1 40391304 HUAUWDKDVITHND-UHFFFAOYSA-N 495.326 3.943 0 40 JHAB O=C(Nc1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077490 JFJBXEJLAIMEFP-UHFFFAOYSA-N 498.971 3.960 0 40 JHAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 44845440 PNRANISCPZBSPB-RDGATRHJSA-N 462.571 3.978 0 40 JHAB Cc1ccc(Cl)cc1S(=O)(=O)C(=O)NCc1ccc(-c2nn3c(C)nnc3s2)cc1 57351154 ZWHDAIAZVSMYJR-UHFFFAOYSA-N 461.956 3.807 0 40 JHAB COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c(OC)c1 67237318 OWXPFOMHCQUQOR-UHFFFAOYSA-N 468.510 3.909 0 40 JHAB Cc1cnc(CNC(=O)c2ccc3c(c2)[C@H](c2ncn(C(C)C)n2)CN3C(=O)c2ccccc2)cn1 96156503 BMQIRDCXAOQGTJ-HSZRJFAPSA-N 481.560 3.680 0 40 JHAB Cc1ccc(/C=C\C(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1 96841064 WKKJCPLAMBKUFL-PFONDFGASA-N 472.570 3.784 0 40 JHAB C[C@@H](NC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)c1ccccn1 97026916 GMFNDCSYPURNRH-OAHLLOKOSA-N 480.619 3.697 0 40 JHAB Cc1ccc(-n2nc3c4cc(C(=O)NCc5ccc6c(c5)OCO6)ccc4[nH]cc-3c2=O)cc1 101281926 VPDKPDRSSGTBBB-UHFFFAOYSA-N 452.470 3.786 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 104875392 USXZOHLGTWWQAQ-CLCXKQKWSA-N 465.019 3.799 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(OC)c1 138723707 QLAGCKYIEGEKCW-UHFFFAOYSA-N 486.521 3.560 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 222777594 RFKPXWPTMKIAKS-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC 222808311 DDFMZOSOBMNZEF-UWJYYQICSA-N 474.985 3.612 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)C)cc3)cc2)CC1 222849933 FCUYTRVFBPGVDC-UHFFFAOYSA-N 458.580 3.539 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1cccc(C(F)(F)F)c1 223519096 CYRXEWQYONHOHV-UHFFFAOYSA-N 466.481 3.820 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 223668147 TWNXCCOKMCLDJT-SFTDATJTSA-N 451.504 3.575 0 40 JHAB C[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223687801 UJWKPMXKPKWILL-INIZCTEOSA-N 453.004 3.987 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223731214 QHLNPKPNGNMCNX-SFHVURJKSA-N 492.041 3.582 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223927538 VFWBFQNAOPVWHY-RPWUZVMVSA-N 463.607 3.543 0 40 JHAB O=C(NCCOCc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224203801 ARTGMJACFPMQPJ-SFHVURJKSA-N 485.433 3.868 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 224373998 JZGOMCRCGHBWFO-KRWDZBQOSA-N 450.626 3.642 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 224530065 UEMXPJBNERQZCO-XMMPIXPASA-N 473.639 3.542 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(OC)cc1)S(C)(=O)=O 224691194 FEGZZAQCSMHKET-XMMPIXPASA-N 473.639 3.542 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1 225477337 DVQUSHCDCUYPDL-UHFFFAOYSA-N 491.613 3.964 0 40 JHAB S=C(NCc1cccnc1)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1 225941272 JXOQWMIHGJWMMN-UHFFFAOYSA-N 452.613 3.680 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 226403199 LSDWGDVBOLDZNJ-NJLIDXMJSA-N 488.540 3.745 0 40 JHAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)[C@H](OC(C)=O)C[C@]32O)C1 254440861 ANNNOIZFDGPVNC-OLMNOZGCSA-N 474.594 3.717 0 40 JHAB COc1cccc(OC)c1OCC(=O)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1 257225874 FIFHELONHNRQGL-RTWAWAEBSA-N 452.551 3.655 0 40 JHAB O=C(CN1CC[C@@]2(CCCN2Cc2ccccc2)[C@@H](O)C1)Nc1ccc(Oc2cccnc2)cc1 257291992 QJMWPFVYEBOTJG-XCZPVHLTSA-N 472.589 3.914 0 40 JHAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)C2)n1 257295463 QYKGDAGMOCAXBS-JOCHJYFZSA-N 472.593 3.744 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)Cc2ccccc2)cc1C 408552536 QOABNRHPPSDDGW-UHFFFAOYSA-N 481.574 3.792 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)cc1 408554654 DALIKNOOOIEXTA-HNNXBMFYSA-N 467.385 3.887 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)cc1C 408587639 BTAPMDRUPUIMGC-OAHLLOKOSA-N 482.986 3.714 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)C(=O)NC1CCCCC1 408609416 NIFQPFFKQDPSOT-IBGZPJMESA-N 489.613 3.553 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408654963 CECXGMNQVYBRSY-BFDANITOSA-N 474.513 3.582 0 40 JHAB CCN(CC)C(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409085430 OLKWULNJSIMTKD-UHFFFAOYSA-N 453.402 3.817 0 40 JHAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 409130433 HULMJVCAMYXYFM-HNEYUBDGSA-N 483.384 3.522 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)C2)cc1 409151258 FUTALYWEGFWSAB-QNWVGRARSA-N 477.605 3.833 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 409162493 FLSMQTYNVIBZCU-KRWDZBQOSA-N 497.621 3.509 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 409263195 IFLACNHPIMUNOI-UHFFFAOYSA-N 495.601 3.514 0 40 JHAB CCC[C@@H](C)NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409272929 UJUQRYLSNWLATB-QGZVFWFLSA-N 464.584 3.603 0 40 JHAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1c[nH]c2ccccc12 524729498 VVQHIOMNERIJAF-VWLOTQADSA-N 450.498 3.642 0 40 JHAB biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CC[C@@]2(O)CCCC[C@@H]2C1 604404757 RPEXSXAEOLQVFQ-MTICYMICSA-N 473.573 3.735 0 40 JHAB biogenic Cc1nc2ccccc2n1CC(=O)N1CCCN(C(=O)CC(C)C)c2ccccc2CNCC1 643557713 USWJCTURPFSHAB-UHFFFAOYSA-N 461.610 3.746 0 40 JHAB CC(C)OC[C@H](O)CNC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643576660 AQGSKPNFRHVDGN-JOCHJYFZSA-N 471.598 3.531 0 40 JHAB CC(=O)OC[C@@]1(CC(=O)N2CCCC2)CCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 643586816 DURXHBYMZUYIAI-DEOSSOPVSA-N 457.958 3.886 0 40 JHAB COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2ccc(-c3ccc(C(=O)OC)cc3)o2)c1O 1547212392 ILHWBPHUTRFVFX-IBGZPJMESA-N 483.517 3.640 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)N2CCOc3cccc(F)c3C2)ccc1Cl 1622795319 WDDVLTDXJLNBIS-UHFFFAOYSA-N 455.939 3.936 0 40 JHAB Cc1cccc(F)c1C(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 2055785629 SEIAMMLZJWVUHG-AJTFRIOCSA-N 459.521 3.567 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(C)cc3)cc2c1 879380 UGZWBNLFDXEBHQ-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 905667 FIYAUMIWSYPXEU-OAHLLOKOSA-N 459.955 3.968 0 40 JHAB Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1 913707 IJYCBABSAUFHSZ-UHFFFAOYSA-N 466.544 3.825 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccc(F)cc3)N3N=Cc4ccccc4[C@H]3[C@@H]2C1=O 2434356 DBSWNUFAAFQILV-LWSSLDFYSA-N 469.472 3.596 0 40 JHAB CCN(CC)C(=O)CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12 2964354 DJYOLHNWBSQVHU-OAQYLSRUSA-N 459.575 3.971 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 4411448 OIJLSTYELREAIK-DEOSSOPVSA-N 488.548 3.976 0 40 JHAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C 6481496 YUFVYKVEBWEGCC-QGZVFWFLSA-N 471.627 3.705 0 40 JHAB Cc1ccccc1C(=O)NCCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 8442149 BDASHSDHWCJEKM-UHFFFAOYSA-N 492.630 3.950 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 8985965 CIIUVFLYXPVHLE-UHFFFAOYSA-N 472.588 3.625 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 9054622 JXJKQNOMZQJBOE-RUZDIDTESA-N 458.543 3.875 0 40 JHAB C[C@@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9126352 NXFIGDMQCZNBIS-OAHLLOKOSA-N 456.593 3.518 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(F)cc3C)cc2)cc1 9170544 ZRLLFFCOVFYPDM-UHFFFAOYSA-N 485.537 3.935 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2)C1 9283299 OSPLIRWRPQZFLS-HZPDHXFCSA-N 464.971 3.802 0 40 JHAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 9284373 QMWLIIJRXSKNMZ-KNEUKCCGSA-N 458.624 3.931 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1OC 9284585 IVQJTNGULWWWJH-UHFFFAOYSA-N 493.560 3.993 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302454 IKZCUUYYQRAOCD-UHFFFAOYSA-N 465.004 3.937 0 40 JHAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1cc(Cl)ccc1F 9336746 JVTUIKBWMFAJGT-UHFFFAOYSA-N 456.971 3.992 0 40 JHAB COc1cccc(N2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)c1 9364869 LZDQFTGUQSSHOC-UHFFFAOYSA-N 454.530 3.665 0 40 JHAB CCOC(=O)[C@@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 9382897 XUCXCADQIKDWRY-CQSZACIVSA-N 470.576 3.744 0 40 JHAB O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 9391636 LSNVFMTVZOFHRR-UXHICEINSA-N 469.607 3.565 0 40 JHAB Cn1c(=O)c2c(-c3cccc(Br)c3)n3c(c2n(C)c1=O)[C@@H](c1ccccc1F)OCC3 9420842 XVAGNWYQJLGPQH-OAQYLSRUSA-N 484.325 3.727 0 40 JHAB O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9493780 AFKFVAZASWIFSI-UHFFFAOYSA-N 459.612 3.677 0 40 JHAB CSCC[C@H](C(=O)OCc1cc(=O)oc2cc(C)ccc12)N1C(=O)c2ccccc2C1=O 9507025 VOZWJTOROAPFNW-LJQANCHMSA-N 451.500 3.563 0 40 JHAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9662537 AWWXFGHCXSHFKS-UHFFFAOYSA-N 499.401 3.785 0 40 JHAB NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2c1CCCC2 9714941 GLVDCIRVVFNJGB-UHFFFAOYSA-N 473.551 3.918 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2-n2cccc2)c1 9738565 QNNLJFUOUSFPHT-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1nccnc1-c1nc2ccccc2s1 9872217 WMNMCRPLXMSDFH-UHFFFAOYSA-N 465.560 3.790 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)c2C)no1 9955228 UYKIIBHIZZBNGN-SFHVURJKSA-N 458.902 3.570 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1cc(Cl)ccc1Cl 10281210 CGDCNNNHLVSAIU-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB O=C(CSc1nnc2ccc3ccccc3n12)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 11907676 HDLFMAVJUOXUJR-UHFFFAOYSA-N 481.603 3.788 0 40 JHAB COc1cc([C@H]2c3cccn3CCN2C(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 12344847 HHWLOCOXDPTKSV-QFIPXVFZSA-N 451.479 3.880 0 40 JHAB CCOc1ccc(C(=O)NCc2ccc(-c3nn4cnnc4s3)cc2)cc1Br 12352268 XMMGNTGVLGQKSF-UHFFFAOYSA-N 458.341 3.944 0 40 JHAB COc1cc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc(OC)c1OC 12415218 RMYVUCLQZZSGCD-UHFFFAOYSA-N 473.551 3.639 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)c1 12552207 JJRJCNPMLUMNGC-RUZDIDTESA-N 495.601 3.818 0 40 JHAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 12688636 YSYIFAKCPXWCQQ-RUZDIDTESA-N 487.537 3.764 0 40 JHAB C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 12742917 OBKXAUWQWNJJTQ-ZDUSSCGKSA-N 461.531 3.537 0 40 JHAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 12918577 PIPQNPRVPSHEBB-UHFFFAOYSA-N 474.993 3.508 0 40 JHAB COc1cc(CNCc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)ccc1OCc1ccccc1 13109875 JZGJEUYRJCZRSS-JOCHJYFZSA-N 469.607 3.737 0 40 JHAB COc1ccc(-c2nnc([C@@H](C)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)o2)cc1 13120323 RBTGTUYFBJXXNI-QGZVFWFLSA-N 492.967 3.828 0 40 JHAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 13128564 HCQLHPGAYUSJAZ-NDEPHWFRSA-N 467.525 3.812 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13150804 NOELCEKWAIZYSH-DEOSSOPVSA-N 460.534 3.628 0 40 JHAB COc1ccccc1N1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1 13505375 DCNXXGXMLLMYOK-XMMPIXPASA-N 480.613 3.657 0 40 JHAB C[C@@H]1CCCN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C1 13668361 OZXMETNAXXECDN-MRXNPFEDSA-N 498.386 3.745 0 40 JHAB Cc1ccc(C(=O)NCCSCc2ccccc2F)cc1S(=O)(=O)N1CCCCC1 13669593 OGDJEUSHHCQWNB-UHFFFAOYSA-N 450.601 3.972 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1 14180238 ZDFXKWBFQLPIJE-DEOSSOPVSA-N 452.514 3.600 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2)c(F)c1F 14276393 FKZPRQBWUBOPBO-UHFFFAOYSA-N 496.471 3.853 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1 14400584 BBQLHWWZONGMMN-UHFFFAOYSA-N 481.574 3.975 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)C(C)(C)C 15974854 KRFDNMSIZGUOFU-KJJMTIBFSA-N 458.514 3.604 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 17041477 IHPMISRKZHQFDI-UHFFFAOYSA-N 492.523 3.750 0 40 JHAB Cc1cc(=O)oc2cc(OC[C@@H]3CO[C@@H](COc4ccc5c(C)cc(=O)oc5c4)CO3)ccc12 17303370 MJINOXDTNMZSDA-BGYRXZFFSA-N 464.470 3.758 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3cc4c(C)nn(CC(C)C)c4s3)CC2)cc1 18132731 WPVLSQAIINIARD-UHFFFAOYSA-N 453.612 3.767 0 40 JHAB CCC[C@@H](C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 19856033 AJZLUTPODNGMDC-OAHLLOKOSA-N 485.002 3.866 0 40 JHAB COc1ccc(CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 20107211 OSSTVFZBILXAOB-UHFFFAOYSA-N 454.523 3.759 0 40 JHAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 21330695 KRBZQUZQGLMMKC-NRFANRHFSA-N 495.567 3.671 0 40 JHAB Cc1nc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)n(C[C@H]2CCCO2)c1C 21569064 OQZXSMQEIKFBLG-MRXNPFEDSA-N 450.992 3.522 0 40 JHAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936287 DBRLFTJHNFTQJV-KBXCAEBGSA-N 464.547 3.977 0 40 JHAB CCn1c(CCC(=O)N2CCC[C@H]2c2ccc(OC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 22008278 SYIIZIBKXOOLTF-QFIPXVFZSA-N 484.622 3.611 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929986 RHAVJSJFQKLTQH-MUUNZHRXSA-N 498.631 3.840 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NC[C@H](C(C)C)N(C)C)c2)c1 23055243 XLRTWXLEORDBHM-HXUWFJFHSA-N 482.444 3.874 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1ccc2c(c1)CCCC2 23328144 HCHVQWFKOPAPPC-GOSISDBHSA-N 490.633 3.633 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccn(COc3cccc(C(F)(F)F)c3)n2)CC1 27973197 HAILDOCUWBKTLE-UHFFFAOYSA-N 460.456 3.909 0 40 JHAB O=C1C(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccc(Br)c21 28781084 KPFQAZUYWKTCMT-UHFFFAOYSA-N 468.273 3.777 0 40 JHAB CC(=O)N1CCc2cc(NC(=O)CN(CCC(C)C)S(=O)(=O)c3ccc(C)c(C)c3)ccc21 32888385 BNKUUNBVSBGGQJ-UHFFFAOYSA-N 471.623 3.888 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)sc(C)c1-c1ccccc1 32910664 GRZZQIPUFDFJRA-QHCPKHFHSA-N 455.536 3.559 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCN(c2ccccc2O)CC1 33028044 RQNZKFDEKUOMDF-UHFFFAOYSA-N 469.538 3.603 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2F)nc2c(-c3ccccc3)cn(C)c2c1=O 33273930 SXJYHCJZKMPBAI-UHFFFAOYSA-N 466.538 3.918 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 34896104 SIIUXHUPDURWLD-IRFCIJBXSA-N 472.607 3.655 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4c(C)nn(C)c4C)CC3)c3c(C)noc3n2)cc1 36613821 DRGLYNOAACLTGL-UHFFFAOYSA-N 474.565 3.515 0 40 JHAB Cc1c(Cl)c(NC(=O)CCn2c(=O)cc(C(F)F)c3cn(C4CCCC4)nc32)nn1C 36621286 KGIGQKZGHHWOQU-UHFFFAOYSA-N 452.893 3.975 0 40 JHAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCc2ccccc2C1 44803377 BXDHBPTZKQKSJA-UHFFFAOYSA-N 463.603 3.636 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)C1=O 49622838 KTJLSUVYKBDBBH-UCYJUSSHSA-N 493.633 3.888 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 57327853 ZNGSWGOIGSBXJO-UHFFFAOYSA-N 498.388 3.752 0 40 JHAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 59816926 JWCMKTLNBGGCQH-TYNCELHUSA-N 463.460 3.621 0 40 JHAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2sccc21 67218039 IAIXGKGTDQHUSS-UHFFFAOYSA-N 497.960 3.909 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4F)c3N)c(C)o2)cc1OC 67225386 YOPAAAXIFNARBY-UHFFFAOYSA-N 484.463 3.810 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)c2cc1C 89608957 MTEUKLGLDVPWPY-UHFFFAOYSA-N 491.407 3.679 0 40 JHAB CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)C3CCN(c4ncccn4)CC3)cc2)cc1 95959454 XVOPPLIJIGARBR-UHFFFAOYSA-N 452.536 3.528 0 40 JHAB CCn1c(CN(C)Cc2ccc3c(c2)OCCO3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 97981896 LVLGOCVWDURLCM-UHFFFAOYSA-N 484.622 3.634 0 40 JHAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCc2ccc(OC)cc2)cc1 217486874 GOBAKKJOLNEBJA-UHFFFAOYSA-N 484.574 3.578 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)c1 222570670 XSDYYZYQWSHFNQ-DOTOQJQBSA-N 466.987 3.635 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC 223471584 OSVGLAZNAYVAAT-JXAWBTAJSA-N 466.515 3.946 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 223977180 FDXBXTQIXSEJMQ-XMMPIXPASA-N 472.582 3.815 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224043149 NTCKTJFCFKEGHO-SFHVURJKSA-N 494.057 3.601 0 40 JHAB CC[C@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399498 XCHIMPJYKAPGDY-NRFANRHFSA-N 481.014 3.867 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224625616 VBEBGJHKKJVMPO-IBGZPJMESA-N 494.057 3.665 0 40 JHAB C[C@@H](CNC(=O)c1ccc(CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1)c1ccccc1 224758297 PMJXKSFNIXKVNI-SFHVURJKSA-N 466.559 3.915 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)c1 224834753 PKMBPTSTOATUJN-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225117506 ABBRTHOESVCIKE-OAHLLOKOSA-N 498.026 3.928 0 40 JHAB Cc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 225125506 JLWASDXDQJTULQ-UHFFFAOYSA-N 487.390 3.763 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225172966 CCQUCFOPZXWVIY-UHFFFAOYSA-N 477.608 3.837 0 40 JHAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3cc4c(cc3OC)CCCC4)n2)cc1 225877384 ZQEYIWMNSNJNFX-UHFFFAOYSA-N 457.552 3.843 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)no1 226085921 BVWWQEJIOKAIQI-UHFFFAOYSA-N 484.578 3.586 0 40 JHAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)CC1 257221754 DQJXJHLEIGUDFU-NRFANRHFSA-N 464.585 3.674 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCCC2 408549320 XHNQIGDHOJEZBJ-OAHLLOKOSA-N 464.609 3.824 0 40 JHAB CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCCOc2ccc(Cl)cc2)c2ccccc12 408576595 XTPQYVFMWKLLKE-UHFFFAOYSA-N 455.942 3.541 0 40 JHAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Cl)ccc21 408609284 QWFBNHLUVYXWAB-UHFFFAOYSA-N 477.746 3.824 0 40 JHAB O=C(O)/C(=C/c1cc(Br)c(N2CCOCC2)o1)Sc1nc2ccccc2[nH]1 408633608 KUOSUWMOVVUBGF-GDNBJRDFSA-N 450.314 3.973 0 40 JHAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(C(=O)OCCC)cc1)N1C(=O)c2ccccc2C1=O 408666685 RNNBGQNXUBAEDN-NRFANRHFSA-N 480.517 3.590 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1Cl)c1ccc2c(c1)OCO2 408704530 PCFWYRKIZZBEBH-UHFFFAOYSA-N 485.027 3.665 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409055871 LKMJCEDRFOETKP-UHFFFAOYSA-N 472.538 3.981 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 409066145 KBQUZLGKFFFVNB-UZUMKDMXSA-N 484.530 3.619 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C 409328538 XFZYEXDUAQLUBM-LLVKDONJSA-N 456.399 3.764 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(C)c1 409412623 VIXLFQPPIZUHGZ-UHFFFAOYSA-N 451.596 3.756 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)[C@@H](C(N)=O)C2 1565519043 HYAQJKNIPUCLKB-NHCUHLMSSA-N 467.953 3.577 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 642283 JKCYSIKGYFSTRG-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 875505 CBFMTXSMSJNSGY-UHFFFAOYSA-N 468.598 3.815 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)NCc3ccc(F)cc3)n2)cc1 920550 IXIFFGSVKMVYCB-UHFFFAOYSA-N 497.470 3.790 0 40 JHAB O=S(=O)(c1ccccc1F)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1 1370637 AQJRTMGZCNNZEL-UHFFFAOYSA-N 473.530 3.542 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1nc2ccccc2s1 3222032 AJGVMHIVGSRAFD-UHFFFAOYSA-N 473.576 3.657 0 40 JHAB CC(C)(C)OC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 3297094 VKIPVQNFINALLH-UHFFFAOYSA-N 450.520 3.929 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCC(C)CC2)ccc1C 3301886 VHEUTBGKWCQLKY-UHFFFAOYSA-N 458.580 3.626 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2ccccc2c1=O 3309367 UBJAKEXTMNDHBJ-UHFFFAOYSA-N 470.620 3.823 0 40 JHAB CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 3310146 SRCIRVCPZULBIL-UHFFFAOYSA-N 487.965 3.908 0 40 JHAB Cc1c(NC(=O)CSc2nnc(Nc3ccccc3F)s2)c(=O)n(-c2ccccc2)n1C 3325928 KIODXRBYFRESIP-UHFFFAOYSA-N 470.555 3.949 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)cc1 3348866 JSWMKIVIRJERLW-UHFFFAOYSA-N 463.921 3.902 0 40 JHAB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)CS2 3374930 LDBMEUKYZMDMTH-WZONZLPQSA-N 472.950 3.507 0 40 JHAB COC(=O)c1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1 3770271 BFFAPQIZPVUEND-GTWFGUSFSA-N 494.572 3.811 0 40 JHAB O=C(Cc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1 4277703 FHPCPNHILIRDDF-RBUKOAKNSA-N 460.509 3.820 0 40 JHAB biogenic,in-vitro O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1 4356304 UBMYGEGLDITEMZ-UHFFFAOYSA-N 486.619 3.890 0 40 JHAB COc1ccc(NC(=O)[C@H](c2ccncc2)N(Cc2ccco2)C(=O)CNC(=O)c2ccccc2)cc1 8445607 GWHYEBCYOKENIU-SANMLTNESA-N 498.539 3.822 0 40 JHAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O 8718909 IHLLZBFWCWEDSH-SBUREZEXSA-N 466.881 3.671 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(-n2cncn2)cc1 8943795 KSGVKDIRAJVFLJ-GOSISDBHSA-N 473.558 3.510 0 40 JHAB COc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)cc1OC 9124248 VIHSDUMMFOHQFF-QFIPXVFZSA-N 457.914 3.689 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2=O)cc1Cl 9190903 WNSGEAGJTWQNDF-HNNXBMFYSA-N 463.987 3.717 0 40 JHAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C 9256006 QCYHHESSRRMSHZ-RTBURBONSA-N 463.607 3.621 0 40 JHAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 9260625 YEXPHMAASCHIIJ-UHFFFAOYSA-N 487.969 3.649 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1ccccn1)CC2 9303447 UQNGNEVSWIPIKS-SANMLTNESA-N 492.551 3.602 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1 9335824 HJCZJOUIKUBDPL-YFIXDKARSA-N 494.569 3.808 0 40 JHAB O=C(COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)N1CCN(C(=O)c2ccco2)CC1 9336565 RXUZLNLEQQELOB-UHFFFAOYSA-N 492.459 3.681 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(F)c(Cl)c1 9664452 LIGHMDWTRDMTLO-UHFFFAOYSA-N 468.934 3.839 0 40 JHAB CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2 9747862 AFYGCGLFQVCJPN-UHFFFAOYSA-N 468.545 3.823 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(Br)cc2)cc1 9763775 NYMOEYKAWZKYBE-UHFFFAOYSA-N 488.407 3.660 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 9813196 KAUWYPIOIREMQT-QHCPKHFHSA-N 495.601 3.607 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc3ccccc3cc2OC)c1 9933648 UBDRCEHKGBBNGL-UHFFFAOYSA-N 461.518 3.556 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1 9934156 POKXQBOULSSJSQ-NRFANRHFSA-N 479.464 3.962 0 40 JHAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10781423 JFFUKFMPCIPAFJ-VSFNCYNZSA-N 465.638 3.765 0 40 JHAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 11858307 OPCVNDLSALSBDD-UHFFFAOYSA-N 472.544 3.655 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12479788 INAXLHCBNOMUDJ-JIPXPUAJSA-N 499.571 3.510 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 12479943 NTRXUBDDICBHTL-YWEHKCAJSA-N 497.599 3.539 0 40 JHAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(-c2ccccc2)cc1 12633708 LTRLUGUJYDJJCY-UHFFFAOYSA-N 477.586 3.605 0 40 JHAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1cccs1 12710985 JKTPYTHXKDMJMO-LJQANCHMSA-N 483.619 3.641 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(C)c1 12809353 DOMSOPOKTTZIOG-RTBURBONSA-N 485.650 3.989 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1S(=O)(=O)N1CCCC1 12903962 VYNDMBQTRSOWED-OAQYLSRUSA-N 474.579 3.680 0 40 JHAB O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O 12906775 MTIXCZMHYQKMEG-YBEGLDIGSA-N 496.347 3.715 0 40 JHAB O=C(NCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O 12975657 KENDMSXXEZNSEU-UHFFFAOYSA-N 474.922 3.548 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)ccc1Cl 12986747 GEWRUNDQGSPRFI-UHFFFAOYSA-N 472.950 3.866 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 13068470 LCCBUDQIRZIDLI-SFTDATJTSA-N 475.010 3.929 0 40 JHAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccncc1 13150859 XDSAXDOVJSXYJK-QFIPXVFZSA-N 456.612 3.548 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13501852 VSGHHSBOCRJGLZ-OAQYLSRUSA-N 474.627 3.691 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(F)c2)c1 13503694 ZEOKGKBHNQQXHE-UHFFFAOYSA-N 466.488 3.737 0 40 JHAB COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(Br)cc4)CC3=O)c2c1 13944676 TXUHCTMZOGNDCP-HNNXBMFYSA-N 456.340 3.969 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(-c3cccs3)on2)c1 15351949 VBFWLKYKXXBKTF-UHFFFAOYSA-N 461.565 3.611 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1csc(N2CCCC2=O)n1 18083611 JSQKZGUCZVZRDW-UHFFFAOYSA-N 480.546 3.721 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008984 DEAGGFSQKYHTKH-HSZRJFAPSA-N 496.585 3.709 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 20012147 NJABLXCBARXNIT-UHFFFAOYSA-N 486.565 3.659 0 40 JHAB O=C(CONC(=O)Nc1ccc(Cl)cc1)NCCNc1ncc(C(F)(F)F)cc1Cl 20219082 FGPQMGRJXXWYSD-UHFFFAOYSA-N 466.247 3.689 0 40 JHAB CN(C(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1 20483517 NVJYQAJBIPGDBE-UHFFFAOYSA-N 451.386 3.654 0 40 JHAB COc1cc(C(=O)N2CCc3ccccc3C2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253656 RSORRIPLHYDWNV-UHFFFAOYSA-N 480.586 3.869 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1Cl 22269367 DAUZMIUPPVTBBX-JOCHJYFZSA-N 472.994 3.945 0 40 JHAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCN(CC(=O)NC(C)(C)C)CC2)cc1Cl 22789998 JFJVAUDLRBKGEM-DEOSSOPVSA-N 487.044 3.951 0 40 JHAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C1 23023448 MYDMWNQVZLFGSC-MRXNPFEDSA-N 466.529 3.753 0 40 JHAB COc1cccc(Nc2nnc(SCC(=O)Nc3cc4c(cc3C(C)=O)OCO4)s2)c1 23550533 ZARWAGYAEDXTGG-UHFFFAOYSA-N 458.521 3.952 0 40 JHAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C3CC3)ccc2OC)cc1Cl 25593790 BHTCWKAMCZJVEW-LBPRGKRZSA-N 468.959 3.695 0 40 JHAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 28209571 GPHVPVWIKJIRNE-XMMPIXPASA-N 462.571 3.904 0 40 JHAB CNC(=O)C1CCN(CC(=O)N(Cc2ccccc2)c2nc3c(C)c(C)ccc3s2)CC1 29164302 IVVAWLJWGOYSHP-UHFFFAOYSA-N 450.608 3.904 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2C)c(C)c1 32640006 ARSRGAOOOPCVHU-FPOVZHCZSA-N 457.621 3.634 0 40 JHAB CCOc1ccc([C@H](CNS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c2c[nH]c3ccccc23)cc1OC 32895718 NZBYIOOGXYQEIO-UEXGIBASSA-N 487.622 3.651 0 40 JHAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 33568861 FKDNKHIHKVWLAG-UHFFFAOYSA-N 456.524 3.623 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C2=O)o1 34864802 YHYZEBZDTIKTEV-BKUYFWCQSA-N 462.506 3.633 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1 35087281 KWPQPVYPRHVNNL-UHFFFAOYSA-N 461.950 3.794 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 38856021 CSGLPYATMPCUKI-KOSHJBKYSA-N 493.585 3.733 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(-n4cncn4)c(F)c3)[nH]c(=O)c2c1C 40148989 HMGMVQVYBFMHEI-GFCCVEGCSA-N 458.544 3.582 0 40 JHAB COc1ccc2[nH]cc(CCn3ccc4c(nnc5c(-c6ccc(F)cc6)cnn54)c3=O)c2c1 40391502 CMRAWXQGGJXNEU-UHFFFAOYSA-N 454.465 3.978 0 40 JHAB Cc1ccc(CN(C)C(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 44940646 FPIHQDSADXPGLF-UHFFFAOYSA-N 477.630 3.774 0 40 JHAB CCc1sc(C(=O)NCC(=O)Nn2cnc3scc(-c4cccs4)c3c2=O)cc1C 48345539 WNGXJEUPTDDFJX-UHFFFAOYSA-N 458.590 3.619 0 40 JHAB Cc1ccc(S(=O)(=O)NCCC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc1C 48354018 QHKBCZOZVFVJSF-UHFFFAOYSA-N 472.586 3.592 0 40 JHAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67204991 ZJXDWCFBSQWCIL-FQEVSTJZSA-N 493.004 3.500 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)N[C@H]3CCc4ccccc43)nc(O)c2C1 67291444 JUIRSAWDTNHCIH-NRFANRHFSA-N 476.602 3.645 0 40 JHAB CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)sc1NC(=O)CCN1CCN(CC)CC1 96305837 FYEXOAWTRMVJED-UHFFFAOYSA-N 475.611 3.575 0 40 JHAB O=C(Oc1cccc2cccnc12)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 100394235 JNASBIMPKSETBB-MBZBAWEWSA-N 464.521 3.805 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222644848 CCAJDJYXYFIGSK-QFIPXVFZSA-N 467.541 3.534 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1 223073803 VVVYTFODOBYJBV-QGZVFWFLSA-N 476.605 3.634 0 40 JHAB CCc1ccc(O[C@@H](CC)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224417380 HXLXKZRKMAQKME-DEOSSOPVSA-N 474.623 3.776 0 40 JHAB COc1ccc(C)cc1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224766172 NZHQZVFNELICKX-UHFFFAOYSA-N 482.602 3.916 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccccc2)c1 224771139 PWEVABRRWKEROY-UHFFFAOYSA-N 468.531 3.555 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1OC 224802116 OOOGWORLMUSTBA-UHFFFAOYSA-N 472.538 3.739 0 40 JHAB O=S(=O)(c1ccc(CNC(=S)Nc2ccc(Oc3ccccc3)nn2)cc1)N1CCCC1 225221387 RIMRAGWANWKQAF-UHFFFAOYSA-N 469.592 3.540 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(C)cc1 225568067 RLCFRIJZRBIONU-RPWUZVMVSA-N 463.607 3.839 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225726615 ZAMXYHLNISFUJN-XMMPIXPASA-N 487.666 3.710 0 40 JHAB COc1cccc(OC)c1CCC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21 225993263 RLTZFPKTEGODCW-SANMLTNESA-N 474.557 3.790 0 40 JHAB Cc1ccc([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3cccc(Cl)c3)O2)c(OCC(=O)O)c1 257201837 AJFKIIQSVXWMEO-YZUZCNPQSA-N 461.942 3.962 0 40 JHAB O=C1CCCC[C@]2(CN(C(=O)c3cccc(Cn4ccnc4)c3)C[C@H]2c2cc(F)cc(F)c2)N1 257202578 AMLRRLSITIAZOP-JYFHCDHNSA-N 464.516 3.878 0 40 JHAB CCn1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)c(C)n1 257208035 BKJVZSJDSPTERD-CVDCTZTESA-N 456.562 3.663 0 40 JHAB Cn1cc(-c2cccc(C(=O)N3CC[C@@](Cc4ccc(-c5ccccc5)cc4)(C(N)=O)C3)n2)cn1 257258357 KTNNUNGOMFBEJI-NDEPHWFRSA-N 465.557 3.709 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@H](Cc2cnc3ccccc3c2)C1 257259786 KZZIMRSNKZURDS-HXUWFJFHSA-N 458.518 3.837 0 40 JHAB COc1ccc(NC(=O)CN2[C@H](c3cccc(OC)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)cc1 257261627 LIDZTKFTTHMLIC-FXSPECFOSA-N 451.567 3.907 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260867551 ANBRDFPORVCDKO-MOPGFXCFSA-N 494.057 3.601 0 40 JHAB Cc1ccc(N(Cc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)cc1C 260892843 DXZVHLIYTKLPTM-QHCPKHFHSA-N 480.586 3.839 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1OC 408562304 YVAUIHPJNIIRQC-AWEZNQCLSA-N 472.485 3.762 0 40 JHAB COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCCc2ccccc2)cc1 408581882 UZXXZMNKLZZAAX-UHFFFAOYSA-N 490.947 3.985 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(NC(C)=O)c1)C1CCCCC1 408623409 QNARVVYRVDOTTA-UHFFFAOYSA-N 473.595 3.924 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3OCC)CC2=O)cc1 408667755 KLHVMBWRUKOFJU-LJQANCHMSA-N 482.533 3.577 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccccc1OCC 408738588 MFWHGIYZKZSYOY-DLBLZJNESA-N 492.597 3.514 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)c1 409167265 HRQPNCUTPUTNCU-OAQYLSRUSA-N 495.605 3.768 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)cc1Cl 409176694 VGPBVJNYSQHDTO-CAOOACKPSA-N 460.895 3.787 0 40 JHAB CCCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409314874 SVSTVIAYSPCPTB-UHFFFAOYSA-N 464.584 3.604 0 40 JHAB Fc1cc(I)cc(I)c1I 575714185 GGFWVKWWNGXCOC-UHFFFAOYSA-N 473.792 3.640 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cn(CC)nc3C)CCO2)C1=O 643555854 GGCPDSXIDHBQSV-NDEPHWFRSA-N 496.652 3.857 0 40 JHAB Cc1cc(C)cc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167202 MKHOKWHLQMUUNX-XMMPIXPASA-N 459.590 3.768 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 670468 JCBFVMATRJKNNN-RNHBDSLOSA-N 455.539 3.775 0 40 JHAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1OC 2103099 IWNDJNJZIWFDHF-HFZDXXHNSA-N 471.513 3.663 0 40 JHAB biogenic COCCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2ccccc2c1=O 2634766 YCAORTVNZHUUKT-UHFFFAOYSA-N 453.442 3.672 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1 3022719 PDWYUSCPOZYTQV-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB COc1cc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC 3210052 ISZIOSAORNCURC-UHFFFAOYSA-N 493.541 3.827 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3215805 NPYDVRHLFHHMNB-UHFFFAOYSA-N 476.554 3.574 0 40 JHAB aggregator O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Br)cc1Br 3592898 IZQQODBDZQGAIC-UHFFFAOYSA-N 473.165 3.795 0 40 JHAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6301451 LIAJMCRBSAESDO-UHFFFAOYSA-N 467.591 3.787 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 8692412 UPZZBCDBMKMOQU-UHFFFAOYSA-N 479.769 3.622 0 40 JHAB C[C@H](NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 8721075 IKXUCLKJILXBLP-GJZGRUSLSA-N 471.558 3.727 0 40 JHAB Cc1c(C)c2c(OCC(=O)NCCc3ccc(O)cc3)cc3c(c2oc1=O)CCC(C)(C)O3 8765141 DKKDHPCNJIJMAB-UHFFFAOYSA-N 451.519 3.957 0 40 JHAB biogenic O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 8816067 BJIVQPONJLKSER-FQEVSTJZSA-N 486.547 3.780 0 40 JHAB CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2Cl)CC1 8831717 DQYIKVXHJVZKDY-UHFFFAOYSA-N 467.820 3.981 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9011531 QCBSIZONUSFKOC-UHFFFAOYSA-N 460.486 3.996 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 9128020 SLAJDTBTLMNXMC-UHFFFAOYSA-N 496.541 3.671 0 40 JHAB O=C(CNc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9130845 OTVGGDROZRKNIV-UHFFFAOYSA-N 452.374 3.674 0 40 JHAB CCCCc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccs2)cc1 9285688 AQYUOUWBBDONPZ-QGZVFWFLSA-N 490.676 3.734 0 40 JHAB O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1cccc(F)c1 9320117 UWQXYOGRXXHEFB-QHCPKHFHSA-N 470.909 3.640 0 40 JHAB COc1ccc(N2C(SCc3c(F)cccc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9341121 SMYXQRVFCABFCX-DLBZAZTESA-N 470.975 3.771 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1CCc1ccccc1 9405195 VAYKUEZCJWUGLI-UHFFFAOYSA-N 461.547 3.559 0 40 JHAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)o1 9448266 XJLARTHDWCFZHC-SNVBAGLBSA-N 462.528 3.729 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc1S(=O)(=O)NCCc1ccccn1 9470866 BFCIMTYNPNJEGQ-QGZVFWFLSA-N 479.558 3.848 0 40 JHAB CCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519098 ATTLQHOMGKSFQB-SFHVURJKSA-N 475.549 3.513 0 40 JHAB COc1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 9561931 GOSOUCMMLWLIGP-UHFFFAOYSA-N 490.622 3.811 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2C)cc1 9590857 OSIIWWNJTLHESO-UHFFFAOYSA-N 484.574 3.794 0 40 JHAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1)c(=O)n2Cc1ccccc1 9635292 WOXPRJHHNCQGMO-UHFFFAOYSA-N 479.968 3.746 0 40 JHAB COc1cc(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c(OC)cc1NC(=O)c1ccccc1 9684250 KDJSXZFZIVYCSW-QGZVFWFLSA-N 463.490 3.536 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cncc(Br)c1 9764994 FTYZPSQTGABPQB-UHFFFAOYSA-N 450.333 3.730 0 40 JHAB O=C(CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12)Nc1ccc2c(c1)OCCO2 9829045 VRLDQJUODSEXOL-UHFFFAOYSA-N 453.911 3.947 0 40 JHAB COc1cc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc(OC)c1 9934306 XTXDONUAWNUPOW-QFIPXVFZSA-N 479.489 3.672 0 40 JHAB C[C@@H](NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 9987207 VQTDCRJIYVNYKC-OAHLLOKOSA-N 452.561 3.739 0 40 JHAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 10544803 ZKVIOAJQJQJIIM-SFHVURJKSA-N 464.547 3.654 0 40 JHAB Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCOCC3)c(OCCN(C)C)c12 12323501 UFDGNCZWMSKRHA-UHFFFAOYSA-N 460.987 3.733 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2C)cc1 12514083 WRMHRTIQPOFKSI-BZZOAKBMSA-N 488.635 3.750 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12555220 ATZREAYAMBSBHP-UHFFFAOYSA-N 462.015 3.519 0 40 JHAB COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1)c1nccn1C 12601944 HLCLUTXFNPHIOS-IECBHUPTSA-N 496.633 3.615 0 40 JHAB O=C(OCc1nc(-c2ccccc2)no1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12689944 GQOAESCEGOKTKT-UHFFFAOYSA-N 461.927 3.534 0 40 JHAB CCCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)Cc1ccccc1 12767676 UFJFTJGXZVNMSJ-UHFFFAOYSA-N 459.612 3.721 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)NCc4ccc5c(c4)OCO5)c(C)c13)CCC(C)(C)O2 12899042 MVMGCCGMIAFMBV-UHFFFAOYSA-N 465.502 3.801 0 40 JHAB biogenic C[C@H](C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 12904119 FETMBKOOIVBJQX-QMMLZNLJSA-N 460.530 3.557 0 40 JHAB COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC 13013524 ZMGLPYLYBZEGFD-UHFFFAOYSA-N 481.014 3.847 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 13115296 XUZVXSWALHTMIS-DEOSSOPVSA-N 482.631 3.608 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1 13127330 LOVROWIWEOQKTA-UHFFFAOYSA-N 485.650 3.667 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13498649 CSSGBKLTMKIRJP-UPVQGACJSA-N 492.580 3.695 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500576 GKKHBNDRCDKTHD-QFIPXVFZSA-N 470.618 3.640 0 40 JHAB COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1 13503659 KNTLPWLUDNOYNS-UHFFFAOYSA-N 474.561 3.509 0 40 JHAB C[C@@H](Sc1nnc(-c2cccs2)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14242150 DXATVDCIQUUFPU-CYBMUJFWSA-N 464.594 3.702 0 40 JHAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O 14255470 GATFMQHKZRIXRD-PIIWDFAUSA-N 485.588 3.998 0 40 JHAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O 14669746 NKPLYFQPKJWJBY-UHFFFAOYSA-N 464.566 3.801 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)C1=Cc2ccccc2OC1 15709367 QHHALHZOQQQAKN-UHFFFAOYSA-N 466.515 3.919 0 40 JHAB COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)cc1OC 15783352 UVYIUCMORDHYDF-HXUWFJFHSA-N 452.536 3.690 0 40 JHAB CCOc1ccc(OCCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 15898199 BUIUSLPYZDYSKG-UHFFFAOYSA-N 462.568 3.676 0 40 JHAB Oc1ccccc1N1CCN(Cc2nc(O)c3cc(Br)cc(Br)c3n2)CC1 16045202 RYHVRCJRHUOINB-UHFFFAOYSA-N 494.187 3.888 0 40 JHAB Cc1sc2nc(CSc3nc4ccccc4c(=O)n3C[C@H]3CCCO3)[nH]c(=O)c2c1C 16050397 OPUHRAVUZASDRE-CQSZACIVSA-N 454.577 3.783 0 40 JHAB CN(c1ccc(OCC(=O)NCCOc2ccc(Cl)cc2)cc1)S(=O)(=O)c1cccs1 18151010 CLGHYECULFPVBL-UHFFFAOYSA-N 480.995 3.801 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1)S(=O)(=O)c1ccccc1 19937925 OQYODDMZJZGCTH-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB COc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 20038158 ICMWQSZOAWQNIA-QHCPKHFHSA-N 486.977 3.964 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)c(Cl)c1 20043619 PNOQSCIXYWEZCC-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc3c(c1)OCO3)C2)Nc1cccc(Cl)c1 21810234 QNHFTJZJOKLBNY-UHFFFAOYSA-N 484.965 3.853 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22917391 ZAMFXAOQYCZMFV-HNNXBMFYSA-N 468.907 3.942 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CSC[C@H]3C(=O)NCc3ccccc3)cc2C1=O 24661129 FJLCYJHZKQDLMV-QHCPKHFHSA-N 485.565 3.627 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)N1CCN(C(=O)c2ccco2)CC1 25387658 DEAFFTSNGJQIGY-QGZVFWFLSA-N 481.574 3.970 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(Br)cc3F)CC2)c(C)c1 25677621 GAYGBRNEUPDAOE-UHFFFAOYSA-N 498.418 3.540 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 28209942 OSGOEOUSNYFAJL-INIZCTEOSA-N 457.335 3.629 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCC(c2nc3ccccc3s2)CC1 29070001 WFROZMIAFYFPQS-UHFFFAOYSA-N 459.593 3.717 0 40 JHAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 30759016 YQTZGDOZHKMRQA-IBGZPJMESA-N 455.001 3.870 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1 32127994 BBADBYAEQQTMKD-UHFFFAOYSA-N 462.984 3.922 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCC[C@@H](C)C3)n2)cc1 32615992 WVYBGHQNYFSSDI-APWZRJJASA-N 482.606 3.647 0 40 JHAB Cc1csc(=O)n1CCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 32747958 CNIQSYGFYPQIOJ-UHFFFAOYSA-N 467.519 3.716 0 40 JHAB O=C(Cc1csc(Cc2ccccc2)n1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 32957257 VAXMTPGYTHGFEX-UHFFFAOYSA-N 465.604 3.732 0 40 JHAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)c1 33516981 UBLIJINPUKPADC-DEDYPNTBSA-N 466.515 3.623 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 33938641 VBQBEGBSSXNDNY-RGYUWNBKSA-N 484.552 3.912 0 40 JHAB C[C@H](NC(=O)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 36033853 GBPHWUMVBWIZFM-FDHLWBLQSA-N 478.637 3.625 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)NC(=O)Nc1ccc3c(c1)OCO3)CC2 36452466 IDNDCHDMODLPBV-XMMPIXPASA-N 495.557 3.790 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O 40477148 HRBMRBFRCDHALR-UHFFFAOYSA-N 476.846 3.656 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccc(F)cc4F)CC3)nc2s1 41077573 RATLJFNXTHNAQT-UHFFFAOYSA-N 496.543 3.754 0 40 JHAB O=C(c1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1 41085829 MTCOABTVTMFUKT-UHFFFAOYSA-N 483.956 3.569 0 40 JHAB CSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 41157662 WYQXAKSATMQYJT-IBGZPJMESA-N 454.983 3.818 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(F)ccc4C)c3N)c(C)o2)cc1 49004432 UXECDHIQAFOHFL-UHFFFAOYSA-N 450.474 3.971 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N(Cc3cccnc3)Cc3ccco3)cc2c1 57608169 KVVGOMQFZBDOIK-VWLOTQADSA-N 499.575 3.503 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)NCc4ccc(Cl)cc4)c3=O)n2)cc1OC 64998808 PRCCRUYOGUDXJC-UHFFFAOYSA-N 480.908 3.552 0 40 JHAB CSc1nc2cc(C)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2c(=O)n1CC(C)C 67320103 DUKPEWUECNNOGJ-UHFFFAOYSA-N 450.967 3.993 0 40 JHAB CC(=O)Nc1ccc(OC[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117079 DSIDKPWQJBKVIA-HSZRJFAPSA-N 468.575 3.584 0 40 JHAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 102321305 NUTWIDNIBJSNDR-SOUVJXGZSA-N 475.836 3.762 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 137477389 WCSIYYJKBXKJAV-MRXNPFEDSA-N 489.366 3.999 0 40 JHAB O=C(CSc1nncc(-c2ccc3c(c2)OCO3)n1)Nc1ccc(OC(F)(F)F)cc1 215749310 JEUYJOWTKPHPKO-UHFFFAOYSA-N 450.398 3.897 0 40 JHAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)c1 216402532 VODBJHBUOMBBLI-INIZCTEOSA-N 486.546 3.919 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 222539022 SLNIXIVQHNZZNP-KOSHJBKYSA-N 472.582 3.813 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222573440 XUTHYRZAXMGMTL-HXUWFJFHSA-N 498.020 3.577 0 40 JHAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(OC)c(OC)c4)cc32)cc1 222978107 OUJFUBIKDQIKBH-UHFFFAOYSA-N 468.531 3.716 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1C(C)C 223324137 DGDKOWRCAWONAI-KRWDZBQOSA-N 465.591 3.756 0 40 JHAB CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1 223604416 RIPRALQLJJESJU-UHFFFAOYSA-N 454.552 3.639 0 40 JHAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223626630 IGTJZCUIOVUQDL-PMACEKPBSA-N 457.397 3.990 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)c1 223805567 YPZVXYAUGSEILP-LJQANCHMSA-N 454.567 3.867 0 40 JHAB Cc1cccc(OCCNC(=O)CN2c3cc(C)cc(C)c3-c3ccccc3S2(=O)=O)c1 224558518 YXTRKESFKPHFIJ-UHFFFAOYSA-N 450.560 3.983 0 40 JHAB C[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224665798 PBZSCAKDEILKPP-GOSISDBHSA-N 464.031 3.797 0 40 JHAB C[C@H](CNC(=O)CCCN(c1cccc(Br)c1)S(C)(=O)=O)c1ccccc1 224674197 POZJFKFEAOOOGT-MRXNPFEDSA-N 453.402 3.915 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCc1ccc(F)cc1 224807441 PVYJCXMVBMBYTO-UHFFFAOYSA-N 462.587 3.691 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225151024 WSSUIIDYSPUEAV-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)ccc1OC 225285693 LWCNLIPZWRSLIF-YADHBBJMSA-N 452.536 3.754 0 40 JHAB COc1cc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc(OC)c1OC 225996098 QDOLMYWYIKVSFZ-UHFFFAOYSA-N 498.601 3.562 0 40 JHAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)[C@H]2COCCN2C2CCCC2)CC1 257229145 FWVJGVVSQIJRSI-OAQYLSRUSA-N 466.582 3.627 0 40 JHAB Cn1nccc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257290938 QEZIPZHFGPARIH-UHFFFAOYSA-N 458.990 3.778 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)sc2c1 257317329 VJIJUEKSHKXIAG-REWPJTCUSA-N 459.543 3.677 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(C)ccc4C)c3)C(=O)[C@H]12 408670625 XKDUQLMSQDBECB-CIDQWEOVSA-N 458.514 3.801 0 40 JHAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(C)cc2)cc1 409054705 BBLYAFJAVKIZRR-WSBKAMHLSA-O 493.381 3.782 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 409157042 UNEKYIRCKDJXCE-SFHVURJKSA-N 481.622 3.809 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1 409216223 IWNRSRNLAGIWKR-MTJSOVHGSA-N 498.557 3.948 0 40 JHAB O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(Br)ccc1Br 409386018 QAVZFIVXQWYHPT-UHFFFAOYSA-N 467.205 3.968 0 40 JHAB CNC(=O)C12CCCCN(C(=O)CC3CCCC3)CCOc3ccccc3C(=O)N(CC1)CC2 643574391 USSLONTUMLXYHG-UHFFFAOYSA-N 469.626 3.627 0 40 JHAB O=C(CCC(F)(F)F)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574999 HVPHYWJZKGKKEI-UHFFFAOYSA-N 456.505 3.635 0 40 JHAB Cc1c(NC(=O)N2CCC3(CCN(C)CC3)CC2)nnn1Cc1ccc(C(F)(F)F)cc1 1562791412 BODCJBCMJDYXIW-UHFFFAOYSA-N 450.509 3.993 0 40 JHAB O=C(Cn1nnc2ccccc21)N(Cc1cccnc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCC1 1419171 MTTHYSRQTZIQOL-UHFFFAOYSA-N 498.543 3.535 0 40 JHAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1 2377858 UCGUNBKZRGAMCE-MRXNPFEDSA-N 453.863 3.834 0 40 JHAB CCN(CCCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)c1ccccc1 2974468 HZMBJJGVSPDKLZ-UHFFFAOYSA-N 468.579 3.601 0 40 JHAB O=S(=O)(Nc1nc2cc3c(cc2nc1N1CCCCCCC1)OCCO3)c1ccccc1 3325969 LLYOAPQDWMSQKO-UHFFFAOYSA-N 454.552 3.972 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccccc2C)cc1OC 3644610 XEYHTVGSNAZGNL-QFIPXVFZSA-N 466.559 3.767 0 40 JHAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4783606 CGMUHSNJRXPSSA-NBYJONQWSA-N 490.508 3.923 0 40 JHAB biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccccn2)nc2ccccc12 6191260 CNYPKTZKGHOBGP-UHFFFAOYSA-N 474.542 3.570 0 40 JHAB C[C@H](NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 8694032 WBGTXQQDGXXOEY-INIZCTEOSA-N 498.523 3.527 0 40 JHAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9119157 KWWOFIBRTRHYRT-UHFFFAOYSA-N 458.555 3.837 0 40 JHAB Cn1c(-n2ncc(N3CCN(C/C=C/c4ccccc4)CC3)c(Cl)c2=O)nc2ccccc21 9130464 IEMVBSXRHVCPJK-JXMROGBWSA-N 460.969 3.608 0 40 JHAB O=C(CSc1nnc(CN2CCCC2)n1Cc1ccccc1)N1CCC(c2ccccc2)=N1 9173117 GQBKWXKVTDABRE-UHFFFAOYSA-N 460.607 3.651 0 40 JHAB CCN(CC)[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1cccc(OC)c1 9220743 IMQYEFWBXIYUDB-HSZRJFAPSA-N 498.649 3.989 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 9253965 WDBAFMJNLYHGRC-NRFANRHFSA-N 461.543 3.962 0 40 JHAB Cc1ccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)NCc1ccccc1 9454760 PDRFTCBBQJBGDQ-LJQANCHMSA-N 475.574 3.545 0 40 JHAB C[C@@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)cc1 9464738 SSGOFFMNGABWLI-LJQANCHMSA-N 494.617 3.545 0 40 JHAB CCOc1cc2c(cc1CNC(=O)N(C)CC(=O)Nc1ccc(OCC)c(OCC)c1)O[C@H](C)C2 9502305 XWVOKIDZRSFSCY-QGZVFWFLSA-N 485.581 3.986 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(C3CC3)n2Cc2ccccc2)cc1 9580634 IEKSWTFAFNSOLI-UHFFFAOYSA-N 458.609 3.625 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1C 9747950 YVUUIINXDAOLQI-FQEVSTJZSA-N 478.014 3.645 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2)cc1 9973116 LEGJUWRVKZDOEZ-FGZHOGPDSA-N 461.470 3.778 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2cccc(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974249 VIAXAPNAKMDNFM-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 10214420 WSSFUJUMERPMIP-LJQANCHMSA-N 465.506 3.916 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1ccc(Cl)cc12 10335748 CWKQJGUSWPWVQA-HSZRJFAPSA-N 486.981 3.619 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1 12342338 DNYVZUXSLYSMOA-UHFFFAOYSA-N 459.637 3.980 0 40 JHAB O=C(CSc1nccn1-c1cccc(Cl)c1)NC[C@@H]1CN(Cc2ccccc2)CCO1 12506601 BOYVWOWBELZHDI-OAQYLSRUSA-N 456.999 3.635 0 40 JHAB O=c1c(Cl)c(NC[C@@H](c2cccs2)N2CCOCC2)cnn1-c1ccc(C(F)(F)F)cn1 12533968 ZVHMXATWJLRYSB-HNNXBMFYSA-N 485.919 3.847 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2ccc(-n3nc(C)cc3C)nn2)sc(C(C)=O)c1C 12569274 UPIDANUKXIFMJQ-UHFFFAOYSA-N 473.580 3.759 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN(Cc2ccccc2)Cc2ccco2)c1 12688180 LOCRRVPSOSFHJC-UHFFFAOYSA-N 485.606 3.960 0 40 JHAB CN(Cc1cccc(Cl)c1)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 12707969 MSUNBSAKQUWPSE-UHFFFAOYSA-N 456.999 3.866 0 40 JHAB CCn1c(SCC(=O)O[C@H](C)C(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1 12751509 GXVCFAAYUYULNM-OAHLLOKOSA-N 458.971 3.959 0 40 JHAB O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3OCC(F)(F)F)cc2N1 12767929 ULTJIDIOMRKYDO-UHFFFAOYSA-N 470.347 3.778 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4c(C)cc(Cl)cc4C)CC3)n2)cc1 12802560 QBAUIRFMVTWOAY-UHFFFAOYSA-N 470.957 3.739 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 12804280 HPBXAOCTVFXXNE-JNCPLXCYSA-N 457.600 3.535 0 40 JHAB COc1ccc(-c2cnn3cc4c(nc23)-c2cc3c(cc2[C@H]4NC(=O)C(F)(F)F)OCO3)cc1OC 12952748 KVVMBRNDZUGPQU-OAQYLSRUSA-N 498.417 3.891 0 40 JHAB CCN(CC)Cc1ccccc1CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 12986670 GRUXVCINDSXSJU-UHFFFAOYSA-N 457.640 3.941 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 13018147 QNQZLVQKIHDIFS-UHFFFAOYSA-N 476.904 3.951 0 40 JHAB CC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13065103 CWAYTNINEKZNHP-DEOSSOPVSA-N 474.609 3.710 0 40 JHAB O=C(c1ccc(Br)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 13083275 LIRJMTZHLAILSO-UHFFFAOYSA-N 493.365 3.758 0 40 JHAB CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 13129609 OJSUCAAFLSHVGT-UHFFFAOYSA-N 488.544 3.725 0 40 JHAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cccc(F)c21 13163020 CSYKUWHIMXAIGF-BZZOAKBMSA-N 467.547 3.871 0 40 JHAB COc1ccc(C)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 13581866 UQAUWKBDWSVWGK-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB CCN(CC(=O)Nc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 14111346 QZPFXAIDRHWMEZ-UHFFFAOYSA-N 460.509 3.994 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c2ccccc2N1 14482766 DCPRVHYZHZRTPV-HXUWFJFHSA-N 493.541 3.713 0 40 JHAB Cc1cc(C)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)c(C)c1 14624982 BFXAXERJQXMFKB-UHFFFAOYSA-N 484.647 3.924 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCOc2ccccc2OC)c1 15432800 HIFMYUADDMZCDA-UHFFFAOYSA-N 456.520 3.912 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1 16100974 KVEFPTYBYFCAQG-UHFFFAOYSA-N 450.969 3.962 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)ccc21 16114682 IKIIOWVTXVSOEJ-QGZVFWFLSA-N 463.534 3.654 0 40 JHAB CC(C)(NC(=O)NCc1ccccn1)c1cccc(C(C)(C)NC(=O)NCc2ccccn2)c1 16323380 RUBVQODHGNPTSK-UHFFFAOYSA-N 460.582 3.946 0 40 JHAB Cc1ccc(C(=O)N2CCN(C(=O)c3cn(C(C)C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1 16839049 IQWGTBAMDFSPNT-UHFFFAOYSA-N 483.572 3.626 0 40 JHAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)c1 17026083 WFOFZLIEGKPYBK-UHFFFAOYSA-N 483.532 3.953 0 40 JHAB O=C(CCCCCCCCC(=O)N[C@@H](C(=O)O)c1ccccc1)N[C@H](C(=O)O)c1ccccc1 18324084 BGYQQDHZCYZIFO-PSWAGMNNSA-N 468.550 3.991 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OCCC(C)C)cc1 19817781 YDWHIEPHOJDWTJ-BJKOFHAPSA-N 463.578 3.876 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 20458429 QYUFWUKTUPWANV-UHFFFAOYSA-N 467.522 3.787 0 40 JHAB COc1cccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccn3)CC2)c1 22698154 MVHICYBZVIDJMX-HHHXNRCGSA-N 486.572 3.819 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C(=O)Nc1cc(C)on1)c1ccccc1 24837839 MCKSJMSYOVNCGG-OAQYLSRUSA-N 468.583 3.969 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 25148799 OYQUXLKKHOJBSW-IAGOWNOFSA-N 478.014 3.908 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCc2cc(C(=O)OC)ccc21 25181059 QNSOGLNXRPRZPN-UHFFFAOYSA-N 484.508 3.871 0 40 JHAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)Nc1cccc(Cl)c1 32640152 DLGVMPVCKFKYIQ-SJORKVTESA-N 470.403 3.707 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c1C 32640288 UMPSTVQGZVBXFZ-VQTJNVASSA-N 478.039 3.666 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 32691674 FKNRRYQCVCDUMX-UHFFFAOYSA-N 459.380 3.851 0 40 JHAB CCCn1c(CN(Cc2ccc(OC)cc2)C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 32759576 AVPOUZBWECELQD-UHFFFAOYSA-N 456.612 3.870 0 40 JHAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)c1 35372913 IPCCAIJITFQWLH-UHFFFAOYSA-N 452.580 3.699 0 40 JHAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)OCC(=O)c1cc(C)n(CCC(C)C)c1C 40153083 GTNOKHJINDUNJD-UHFFFAOYSA-N 450.539 3.573 0 40 JHAB CC(C)(C)OC(=O)N1CCC(Oc2ccccc2)(C(=O)NCc2ccc3c(c2)OCO3)CC1 40155135 CTYQRTFQWFEEFU-UHFFFAOYSA-N 454.523 3.880 0 40 JHAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCc1cn(-c2ccccc2)nc1-c1ccccc1 45605493 NOIUFUMGXWZYTM-HWBMXIPRSA-N 475.618 3.881 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2Cc1ccccc1F 57015995 KNBZWMBULKDDSF-UHFFFAOYSA-N 483.547 3.813 0 40 JHAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccccc2F)CC1 57050701 GMLKXIQINODUBW-UHFFFAOYSA-N 489.345 3.617 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478442 PNFGLWRIZMCVHR-RUZDIDTESA-N 462.594 3.551 0 40 JHAB CC[C@@H](C(=O)Nc1cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1)c1ccccc1 58209949 WRXIRBMYCSVJHV-HXUWFJFHSA-N 461.584 3.622 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)c1 67207192 DYXAJPUZZMBODO-UHFFFAOYSA-N 483.977 3.642 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1ccc(F)cc1F 67318694 FSZKLNMLWAEGFE-UHFFFAOYSA-N 473.439 3.708 0 40 JHAB COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(CCOc3ccccc3OC)c3ccccc32)c1 68713440 KUEZWSXDGKQYTC-HHHXNRCGSA-N 477.513 3.599 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@H](C)Oc4ccc5c(c4)OCO5)C3)cc2n1 72341291 ORNLWOYGVYMVDQ-UONOGXRCSA-N 476.455 3.823 0 40 JHAB COc1cc([C@@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc(Cl)cc2)c(OC)c2c1OCO2 96336010 WUZLSOXTZFEBAT-DYESRHJHSA-N 485.876 3.879 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(CC)cc5)nc-4c3c2)CC1 101282445 IUFJLRNDSKFLHP-UHFFFAOYSA-N 472.545 3.796 0 40 JHAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN(c2cccc(Cl)c2)CC1 101411032 PDPQMJWSFGNCBX-UHFFFAOYSA-N 465.981 3.879 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)C1 103288450 DRFPZFIXKHTSKP-XPWALMASSA-N 462.638 3.803 0 40 JHAB Cc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(S(=O)(=O)O)ccc3O)C2=O)c(C)c1 103652802 TZTVXCFGBUFNPU-NFFVHWSESA-N 491.525 3.677 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1 223280437 CBBQVXSEVLLPNH-HHHXNRCGSA-N 474.601 3.767 0 40 JHAB CC(C)Oc1ccc(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 223546696 QFXVRPPHTJGDHJ-UHFFFAOYSA-N 456.564 3.588 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223691327 BZBAKXPLBJYTLH-XMMPIXPASA-N 487.666 3.648 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 223714276 KUPDWTZQGLXBGV-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 223843382 CNEWLGXCLFGBPG-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1cc(C)cc(C)c1 224079971 IPYIMTQSGHVORE-UHFFFAOYSA-N 460.596 3.541 0 40 JHAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224610135 ZXMSVALNZHTSOQ-XMMPIXPASA-N 495.645 3.592 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225042353 LQVRBANTDTXPKB-PMACEKPBSA-N 463.578 3.703 0 40 JHAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccccc3)c2)n1 226079167 MYCPPMAJSVMFNV-UHFFFAOYSA-N 480.590 3.707 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1ccc(NNC(=S)N[C@H]2CCCC[C@H]2C)cc1 245267469 LXTBFSMZVZUETA-YKCBXCCJSA-N 476.716 3.744 0 40 JHAB CC(C)[C@H](C)[C@H](O)[C@@H]1C[C@]23CC(=O)[C@]4(O)C(=C2CC[C@@H]3[C@@H]1C)C=C[C@]1(O)C[C@H](O)CC[C@@]41C 253532530 MUYUFHKTKLPWIW-HDORCSGXSA-N 458.639 3.544 0 40 JHAB biogenic,in-vitro COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3C(=O)c3cccc(OCC(=O)O)c3)O[C@H]21 257264672 LVOOGDCCRWGZRJ-FAKFISEUSA-N 467.518 3.691 0 40 JHAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c1O)OC2(C)C 257266402 MCWPUAUIXJUIDX-CDHQVMDDSA-N 472.607 3.703 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260713444 DGUIHVCQZGXKNW-OAQYLSRUSA-N 487.666 3.826 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc4ccccc34)C2)c1 260742958 NAPMYAGBFKEDQJ-FQEVSTJZSA-N 468.575 3.574 0 40 JHAB CCc1nnc(S/C(=C\c2cc(Br)cc(I)c2O)C(=O)O)o1 408631191 FUZHKABUJZSNOJ-WTKPLQERSA-N 497.108 3.923 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCO3)C1 408700252 BVEPWRDMKHZNKC-KRWDZBQOSA-N 460.552 3.587 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OC(C)=O 409165090 SFGNSMXPNPMQKT-UDWIEESQSA-N 454.504 3.994 0 40 JHAB CCCc1cc(C(=O)N2CCOCCOc3c(cccc3OCC)CN3CCC[C@H]3C2)no1 643567692 QMKATQYTESGSTG-FQEVSTJZSA-N 457.571 3.542 0 40 JHAB CC[C@@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](CO)[C@@H]1CN1CCC[C@@H]1COC 1772594990 NDVHUAXIXKNRQO-RARDXLECSA-N 459.509 3.547 0 40 JHAB COc1cccc(NC(=O)N2CCC3(CC2)CC(=O)N(Cc2ccncc2)c2cc(C)nn23)c1 1772596534 QCEWKQUTPXXVND-UHFFFAOYSA-N 460.538 3.555 0 40 JHAB Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 891534 JBPFDGWFYHXZOV-UHFFFAOYSA-N 466.607 3.677 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1 902356 YPFKKMFNSPCBMM-UHFFFAOYSA-N 488.591 3.651 0 40 JHAB CC(=O)Nc1ccccc1N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O 1471088 XKOXJESDECOWRI-SFHVURJKSA-N 451.548 3.580 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)cc1OC 2334562 PKKHAOWEOBDPKQ-UHFFFAOYSA-N 462.535 3.781 0 40 JHAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](CC)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2378899 OVELEMIYRNAXLH-GOSISDBHSA-N 463.939 3.980 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 2616838 VFZDPSUWRHLVNW-AWEZNQCLSA-N 486.373 3.751 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N4CCCCCC4)cc3)c(=S)[nH]c2c1 2973503 MEUAVQJJTIGESM-UHFFFAOYSA-N 451.548 3.910 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1 3319479 JPUXROBBESTPAP-UHFFFAOYSA-N 457.479 3.699 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)Nc2nnc(C)s2)cc1 3344015 LDQGDHVBHNYYMQ-HXUWFJFHSA-N 472.592 3.562 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 3534423 VGUURYABCZZSAG-UHFFFAOYSA-N 480.977 3.813 0 40 JHAB CC(=O)Nc1cc(NC(C)=O)c(CCNC(=O)c2ccccc2)cc1CCNC(=O)c1ccccc1 3845103 FXIOTVHJUUSYQL-UHFFFAOYSA-N 486.572 3.548 0 40 JHAB biogenic CCOC(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(=O)Nc1ccccc1C(=O)OCC 8399395 JYXFSMYDIMRERH-UHFFFAOYSA-N 484.402 3.888 0 40 JHAB O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1 8721669 KFLFASRVGTVNOG-UHFFFAOYSA-N 450.560 3.730 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 8825490 OVPIAPQVMKDEIZ-IAGOWNOFSA-N 472.513 3.513 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094900 TVFNYJDVZHZQTB-OAQYLSRUSA-N 458.967 3.555 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1c(-c2ccccc2)nc2ccccn12 9115171 DTGIDLUCNGUHNY-NRFANRHFSA-N 463.607 3.806 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCc2nc3ccccc3n2C)cc1OC 9202199 ONSYFUHIOPTHIL-UHFFFAOYSA-N 474.517 3.538 0 40 JHAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(F)cc3Cl)n2N)cc1OC 9316194 UYHLQPFWAONUTA-SNVBAGLBSA-N 451.911 3.588 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccco3)C2)cc1 9380827 GMXNRVILUQJJQM-FQEVSTJZSA-N 459.549 3.581 0 40 JHAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 9413173 WWXXKPULAYSWRN-UHFFFAOYSA-N 495.508 3.869 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)cc2)cc1 9468956 QTXULTWPIBEAPU-UHFFFAOYSA-N 493.629 3.929 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O 9701026 XIHROSVYRIGNLB-VTKOLAJRSA-N 453.535 3.650 0 40 JHAB Cc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739800 JRUPBOSHCVSVLO-UHFFFAOYSA-N 455.561 3.775 0 40 JHAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1ccccc1C(=O)NCCc1ccccc1 9781398 PDYOZLNPIUAOMR-UHFFFAOYSA-N 460.921 3.661 0 40 JHAB COc1ccccc1C(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 9793184 YWTKJHRPMBAVCT-UHFFFAOYSA-N 472.954 3.903 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2ccc(=O)[nH]c2)c1 9834163 BAHRVDPSQSYPBL-UHFFFAOYSA-N 459.499 3.589 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1nn(C)c(=O)c3ccccc13)CC2 9949051 KLJNJYNWRPVVDH-RUZDIDTESA-N 455.514 3.739 0 40 JHAB CC[C@@H](C)N(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 9949102 KQGUISXJXLYBQO-XLIONFOSSA-N 483.586 3.961 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)nc2c1 9958332 SUNZTDATEVTJCK-UHFFFAOYSA-N 486.509 3.981 0 40 JHAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 10244789 GZAUXQXDZQAKTJ-QFBILLFUSA-N 455.605 3.870 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 10304289 DUHGWGFPFAXCEZ-OAHLLOKOSA-N 450.564 3.713 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 11337367 OKYNJCVFQVNCKM-UHFFFAOYSA-N 470.478 3.626 0 40 JHAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 12414325 VOMPDBCGXJNEIO-UHFFFAOYSA-N 468.959 3.991 0 40 JHAB CCOc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CCOC)cc1 12414959 MTKSHRGCIKKEIA-UHFFFAOYSA-N 497.617 3.802 0 40 JHAB CNc1snc(C)c1C(=O)O[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12557707 ONEAFMIIFQDFDO-GFCCVEGCSA-N 472.489 3.533 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c1 12616176 CDCQFRFJWATSNS-NRFANRHFSA-N 488.606 3.911 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccnn3C(C)C)CC2)cc1 12786015 OGBUXIUYQGLOSJ-GOSISDBHSA-N 490.626 3.559 0 40 JHAB C[C@H]1Oc2ccccc2N(CCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)C1=O 12790767 HNCUCNQEFOZCLP-CYBMUJFWSA-N 450.322 3.595 0 40 JHAB CCC(C)(C)C1CCC(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)CC1 12811892 UORVGYLFTNNQLU-UHFFFAOYSA-N 485.654 3.895 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c1 12914167 NLVURKALFLMDNZ-LJQANCHMSA-N 495.605 3.556 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H]3CCSc4ccccc43)c2)CC1 13110012 BKRCKFSAPUHMIO-FQEVSTJZSA-N 480.055 3.633 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cc(C2CC2)nn1-c1ccccc1 13164282 UEBQICQKDVXBFU-UHFFFAOYSA-N 473.533 3.666 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13506298 HAKGYHDRYVOWQA-DEOSSOPVSA-N 476.602 3.702 0 40 JHAB COc1ccc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1CN1CCOCC1 13564800 ANUXWLKJBBGWNJ-UHFFFAOYSA-N 473.533 3.578 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c(C)c1 13671114 JUKQUKRKFMYXJA-AWEZNQCLSA-N 468.959 3.627 0 40 JHAB CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 13815609 DTMMRGKUCSLGOK-KEXUJGGDSA-N 458.345 3.570 0 40 JHAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1 13880317 NTGUUIFCKLXDGK-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB CC(C)c1ccccc1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019701 DVSBSGDMCRARAK-UHFFFAOYSA-N 473.624 3.636 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1c(C)cccc1Cl 15019826 PQCYDGXBJBZQGK-UHFFFAOYSA-N 494.042 3.957 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 19867693 KTRKYZHUINTZPR-UHFFFAOYSA-N 471.623 3.705 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3cn(CC)nc3c(=O)n2CCc2ccccc2)cc1 20981755 AQHVLTYXCDEBCA-UHFFFAOYSA-N 477.590 3.985 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)N3CCCCC3)C2)cc1 22258957 OWUBEDMILLHUDA-HXUWFJFHSA-N 469.607 3.661 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1 22536936 LHYJBASXPGNKCS-MRXNPFEDSA-N 458.511 3.891 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1Br 22926868 QXOAJFMDVMJWAE-ZIAGYGMSSA-N 483.384 3.508 0 40 JHAB C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)CC1 23133578 KMUJVBYPXGBXPJ-NRFANRHFSA-N 494.665 3.907 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CC2)cc1 23881552 YVDGHDDWZOTHSH-UHFFFAOYSA-N 465.550 3.716 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1 24097044 MSZXBKWSDOALCY-UHFFFAOYSA-N 499.677 3.537 0 40 JHAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1 24587281 VUDSWFLLPFJOAV-UHFFFAOYSA-N 491.919 3.545 0 40 JHAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 30061993 PACPQUDSEMXWGU-UHFFFAOYSA-N 496.416 3.657 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OC 30854216 JOXBGEWWUSNYDX-INIZCTEOSA-N 481.014 3.776 0 40 JHAB CS(=O)(=O)Nc1cccc(NC(=O)c2cc(Br)c(Br)s2)c1 31979954 XVIZWRVRKZOOJA-UHFFFAOYSA-N 454.165 3.897 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 32640087 MZFQISLXFYZNJV-WOJBJXKFSA-N 457.621 3.634 0 40 JHAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 32727340 ZDLUURSXCCQVAV-OAQYLSRUSA-N 482.581 3.910 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)cc1 35074803 CCDYQZWQEXKZQE-INIZCTEOSA-N 467.595 3.537 0 40 JHAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC 35088668 IWKXJNQCAVDFLS-PDGQHHTCSA-N 454.479 3.685 0 40 JHAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3cccnc3Cl)CC2)C(F)(F)F)cc1 40040084 YQSDVFWGZCOJQV-QGZVFWFLSA-N 475.920 3.864 0 40 JHAB Cc1cc2nc(COc3ccc(Cl)cc3NC(=O)COc3ccc(F)cc3)cc(=O)n2o1 41078245 DRDUAYFLLPOXFY-UHFFFAOYSA-N 457.845 3.985 0 40 JHAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)c12 49421736 YIECGKZBAZUISF-UHFFFAOYSA-N 487.497 3.851 0 40 JHAB COc1ccc(CCNC(=O)c2nnn(-c3ccc(Br)c(C)c3)c2C)cc1OC 51317920 SYKMYKWWAXHWAK-UHFFFAOYSA-N 459.344 3.636 0 40 JHAB COc1cc2ncn(CCCC(=O)NC[C@@H]3CCN(c4cc(Cl)ccc4C)C3)c(=O)c2cc1OC 68842259 HSFOEGLAWXMNTP-SFHVURJKSA-N 499.011 3.798 0 40 JHAB COC(=O)C1CCN(C(=O)CN(Cc2cccs2)c2ccc(Br)cc2)CC1 72272296 CNRQSLMNNFZZBS-UHFFFAOYSA-N 451.386 3.929 0 40 JHAB CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)cc2)cc1 95959477 FGAYRBJRZDJMJG-RZUBCFFCSA-N 489.619 3.547 0 40 JHAB Cn1c(=O)n(C)c2cc([C@@H]3c4c(c5ccccc5oc4=O)O[C@@H]3C(=O)Nc3ccccc3)ccc21 96115728 GZWLAXHCRPRJNW-QPPBQGQZSA-N 467.481 3.515 0 40 JHAB biogenic COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 100398899 OSDOHGCCAJCEIL-ROEJJBDBSA-N 476.529 3.579 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1 100664095 OXCMENIPECJHDG-HUCDYXQFSA-N 461.901 3.937 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)[C@H]4Oc5ccccc5O[C@@H]4C)cc3C2)cc1 105894214 MWEOXYXDFCEUSZ-CJAUYULYSA-N 478.570 3.909 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCCC1 222686551 ARZKYENOQKUNQV-KRWDZBQOSA-N 474.579 3.522 0 40 JHAB CCOC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1C 223098070 ZJYIRIZYQSARAX-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223127805 BLLDDLKXOUYHKH-WOJBJXKFSA-N 491.629 3.704 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223148437 ZUYLNPKVVCRSCL-HSZRJFAPSA-N 487.666 3.792 0 40 JHAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223927642 VFWBFQNAOPVWHY-ZEQRLZLVSA-N 463.607 3.543 0 40 JHAB COCc1cccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1 224003992 RJJGIVNTJHBFQU-UHFFFAOYSA-N 479.602 3.592 0 40 JHAB CC(C)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1 224296060 SSWODDGCHPIYHC-UHFFFAOYSA-N 491.045 3.844 0 40 JHAB Cc1cc(C)c(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c(C)c1 224524122 MQRRDCQHXBCDTI-UHFFFAOYSA-N 457.640 3.680 0 40 JHAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224721208 QOWJUSWUZIGVOG-UHFFFAOYSA-N 486.565 3.782 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2ccccc2Br)S(C)(=O)=O)c(C)c1 224728043 XLCUUUKXDWJLCE-UHFFFAOYSA-N 483.428 3.807 0 40 JHAB CN(c1cccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)c1)S(=O)(=O)c1ccccc1 225064695 LBAUZFWTRJKUKE-UHFFFAOYSA-N 453.545 3.677 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225707558 VZOMIJHHDUIQLE-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225791209 BVRNCQLVJDVMBZ-UHFFFAOYSA-N 473.963 3.664 0 40 JHAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1 225908408 MMOHGNNKYUYDQT-XLIONFOSSA-N 452.628 3.699 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 226405530 VYJVABATGHLSAZ-KSDLHCFASA-N 470.525 3.573 0 40 JHAB CCc1ccccc1N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 245230289 OTIUDBMHFPOUGK-UKGKTARGSA-N 499.611 3.992 0 40 JHAB CCc1nc2ccccc2n1CC(=O)N1CCC[C@@H](Cc2cc(Nc3cc(C)n[nH]3)nc(C)n2)C1 257204481 AUULKUKJJWAMOH-IBGZPJMESA-N 472.597 3.954 0 40 JHAB NC(=O)c1ccc(-c2nccc([C@H]3CCCN3C(=O)C3(c4cccc(F)c4)CCOCC3)n2)cc1 257246774 IVUIGSSPACQHTM-HSZRJFAPSA-N 474.536 3.794 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)cc1 408559527 XPUSHQLXORSXOW-HNNXBMFYSA-N 467.385 3.887 0 40 JHAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 408585962 LSZAPMODIUGEAW-UHFFFAOYSA-N 487.500 3.793 0 40 JHAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408601262 APUWQCPBMVIALD-UHFFFAOYSA-N 477.746 3.906 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 408615260 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O=C(Nc1cccc(-c2nc(=O)o[nH]2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 590961293 NIHSEQTXCCKXTB-GOSISDBHSA-N 452.470 3.593 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3c(C)noc3C)CCO2)C1=O 643555879 GPQXKGYYINJHSN-MHZLTWQESA-N 483.609 3.937 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCCCCO)ccc21 643575395 ITRZHRMETSJQSK-UHFFFAOYSA-N 473.658 3.877 0 40 JHAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NCc4cccc([C@]5(C)NC(=O)NC5=O)c4)cc3)o2)cc1 1115938496 IZMXTBOTUZXZOE-MHZLTWQESA-N 481.512 3.697 0 40 JHAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(Cc3ccc(C)s3)CC[C@H]2CC1=O 1534609804 QKKDAUKDHYFCLI-FUDKSRODSA-N 466.688 3.557 0 40 JHAB OCCCOc1ccc(CN(CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)cc1 2037916441 HTDFOVVWOPUSQI-JOCHJYFZSA-N 480.630 3.906 0 40 JHAB CCOc1ccc(CN2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)cc1 2037949743 YJZZRGJKCOMJAF-RPWUZVMVSA-N 485.650 3.637 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NC(=O)Nc2ccc(F)c(F)c2)[nH]1 2332241921 JJPKEXWKPZPUCI-RMVZNSSTSA-N 497.546 3.782 0 40 JHAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)c1 1413732 UMYDDVQLLJYNMT-LWUPDDLQSA-N 497.576 3.588 0 40 JHAB Cc1ccc(S(=O)(=O)C[C@@H](Cn2nc(Cl)nc2Cl)n2nc(Cl)nc2Cl)cc1 1423052 DAFAGFNMXYWFOR-SECBINFHSA-N 470.169 3.507 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1Cl 2617158 KGLKJDUYBRUHAB-UHFFFAOYSA-N 498.344 3.564 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1 2622899 JQWZCJLCBLWXIC-INIZCTEOSA-N 484.969 3.678 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1sc(=S)n2c1nc(O)c1ccc(C(=O)N3CCCCC3)cc12 2956611 QEODNRBKUXOGQS-AWEZNQCLSA-N 472.592 3.519 0 40 JHAB COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 3117287 VYRDCESIHZOMOR-UHFFFAOYSA-N 498.601 3.575 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccccc2F)cc1OC 3240535 BWMHEQXYNOYXKL-UHFFFAOYSA-N 458.467 3.952 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 3343931 OUUIPARFOLHMHY-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB COc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 3363116 COTQMZREFAMGTG-UHFFFAOYSA-N 476.457 3.570 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccccc3)nnc12 3473529 CTWDNZIMHCECFW-UHFFFAOYSA-N 485.569 3.510 0 40 JHAB O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3947382 CLBXRMXEBQWJJU-UHFFFAOYSA-N 460.515 3.962 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 8705284 CMBGBNJNJDPHMD-MHZLTWQESA-N 471.513 3.921 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)COc4ccccc43)ccc2C)c1 8720292 RVFJSZZZJPFXEG-UHFFFAOYSA-N 479.558 3.858 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 8837111 YMYUVJAFLBWSGT-VOMPUTFMSA-N 456.926 3.591 0 40 JHAB O=C(Cc1ccc(-c2ccccc2)cc1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 9056740 DYBBTVMWHQZXPF-UHFFFAOYSA-N 451.544 3.660 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)C1 9096894 NTWWYWUZSRVJSN-MRXNPFEDSA-N 480.970 3.565 0 40 JHAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3)ccc21 9167760 INOGVEBBPLAIMS-UHFFFAOYSA-N 459.568 3.998 0 40 JHAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1=O 9245019 AVSBHYZRLLZZDB-MSOLQXFVSA-N 493.589 3.783 0 40 JHAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1coc2ccccc2c1=O)OCC3(C)C 9348520 UWIIAVQPQGWRNW-RUZDIDTESA-N 483.524 3.667 0 40 JHAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc(-n2ccnc2)cc1 9378373 RJUJGEFISMDFLP-QGZVFWFLSA-N 460.563 3.828 0 40 JHAB CCCC1=C(C(=O)OCC)S[C@@]2(SC(C(=O)OC)=NN2c2ccc(OC)cc2)N1C 9430999 MVIFYIFTDZVPBX-HXUWFJFHSA-N 451.570 3.600 0 40 JHAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1 9442819 XZJNWDYEVMLTAX-ZDUSSCGKSA-N 451.549 3.699 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 9513118 QWCWODPQDJCURM-UHFFFAOYSA-N 457.335 3.762 0 40 JHAB Cc1sc2ncnc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)c2c1C 9632003 LAYRRJLMFRLWAX-UHFFFAOYSA-N 471.029 3.943 0 40 JHAB COc1cc2c(=O)n(C3CCCCC3)c(=O)n(CC(=O)Nc3ccc(C)cc3)c2cc1OC 9698488 CRCWIBJCWVBWQX-UHFFFAOYSA-N 451.523 3.633 0 40 JHAB Cc1ccccc1-c1noc(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)n1 9847366 XVWOIDXSKOIIAD-UHFFFAOYSA-N 452.515 3.894 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)c1 9891839 XFZILRQHHMMDFF-UHFFFAOYSA-N 460.530 3.734 0 40 JHAB Cc1nc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)nn1-c1ccc(Cl)cc1 9953703 IRSWOENYMPMUGD-OAQYLSRUSA-N 465.941 3.649 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 10060246 QBETUNUPWBGXSA-UHFFFAOYSA-N 485.587 3.524 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)cc1 10186584 IUBAILWRAQBAMM-UHFFFAOYSA-N 451.479 3.837 0 40 JHAB COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)sc2c1 10220654 IXFXKYZVPAAVSO-UHFFFAOYSA-N 457.533 3.971 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 10314226 HOUPYGBUUYPEHU-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(S(C)(=O)=O)cc1 10968004 ZWWYNLQGLPRBLQ-INIZCTEOSA-N 499.054 3.799 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 11172737 JXIAWENZLNWIQE-GOSISDBHSA-N 488.606 3.525 0 40 JHAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(F)cc1F 11225409 OPDBUWWFAGMUIR-NSHDSACASA-N 454.403 3.515 0 40 JHAB Cc1cccc(OCC(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]2CCS(=O)(=O)C2)c1 11914199 YWILWVDKKMCEBC-HXUWFJFHSA-N 457.523 3.989 0 40 JHAB COc1ccc(C(=O)OCc2cn3cccc(C)c3n2)cc1S(=O)(=O)N(C)Cc1ccccc1 12550346 PRDMJIYLTUFIJE-UHFFFAOYSA-N 479.558 3.829 0 40 JHAB CCOc1cc([C@H]2NC(=S)N(c3ccc4c(c3)OCCO4)C(C)=C2C(=O)OC)ccc1OC 12554385 OOQHZMNJLCPZRG-JOCHJYFZSA-N 470.547 3.748 0 40 JHAB CCOC(=O)c1c(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)sc(CC)c1C 12607136 HASBVAYSAUJGQH-UHFFFAOYSA-N 479.624 3.631 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1 12692176 QCAWUYSAWFAYGM-UHFFFAOYSA-N 496.416 3.925 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1C 12756978 XMWWKBWCEZXNGW-RUZDIDTESA-N 486.634 3.989 0 40 JHAB COc1cc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)ccc1OC(F)F 12771275 BNUMYKUHAMJFJF-ZDUSSCGKSA-N 494.969 3.524 0 40 JHAB C[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12777874 JPCGLFAIVVXSPB-ZDUSSCGKSA-N 487.484 3.774 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1 12789497 LEHJIJXCGUEHQA-IBGZPJMESA-N 465.369 3.834 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)oc2ccc(Br)cc12 12944432 WQJVAVRKRLMPGN-UHFFFAOYSA-N 499.333 3.929 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031143 XMLCDEHERRBYSP-AREMUKBSSA-N 486.576 3.772 0 40 JHAB Cc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1S(=O)(=O)Nc1ccccc1Cl 13146525 CBPGEWQNGNKSSC-UHFFFAOYSA-N 475.929 3.957 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 13395401 ZPBCZWFQBKGIHE-HXFQDRMMSA-N 488.971 3.940 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501654 WLPJKQNMEMSPNI-UHFFFAOYSA-N 468.554 3.913 0 40 JHAB COc1cccc(N2CCN([C@H](c3ccc(F)cc3)c3nnnn3Cc3cccs3)CC2)c1 13505267 RNMIXSZAYPQCHU-HSZRJFAPSA-N 464.570 3.842 0 40 JHAB O=C(CN(C(=O)CNC(=O)c1cccs1)c1cccc(C(F)(F)F)c1)NC1CCCCC1 13506559 DMLIWSCYTPJXCY-UHFFFAOYSA-N 467.513 3.979 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13508797 CVQXZXUEAREWRG-AREMUKBSSA-N 471.561 3.585 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(CC(=O)Nc2ccc3c(c2)OCO3)C1 13565149 ZCMWQHWHIUZGFS-GOSISDBHSA-N 465.579 3.654 0 40 JHAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)N2CC(O)=Nc3ccccc32)cc1 13571140 USHRYTFZLYNIOG-JOCHJYFZSA-N 458.518 3.741 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCC3)ccc2Cl)c1 13668455 WBDXWUWYLFAOPC-UHFFFAOYSA-N 450.004 3.973 0 40 JHAB CC1CCN(CCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)CC1 13669345 VBYYRFKKFITEMW-UHFFFAOYSA-N 461.603 3.644 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714980 QAEKQVHUPYEMPF-NRFANRHFSA-N 464.031 3.850 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc([C@H]4SCC(=O)N4CCc4ccccc4)cc3)ccc21 13945479 JPYYYMUPDWJDTA-AREMUKBSSA-N 486.597 3.946 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc(OCC(N)=O)cc3)cc12 14112080 UTZOCUKMAOJXBU-UHFFFAOYSA-N 468.966 3.902 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 16020881 RWLMVTDXBKNRST-YDLHNXBPSA-N 476.042 3.845 0 40 JHAB CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 16700482 VZTVDZJZDOJXBD-KZVLXBEFSA-N 492.597 3.596 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)CC1 18091223 IRAFXRMEFVKFHN-UHFFFAOYSA-N 476.813 3.764 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 18150977 UHOZTZXLQYTJCO-UHFFFAOYSA-N 457.379 3.977 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19221928 ADHPEXKPDZDCGO-RUZDIDTESA-N 469.593 3.850 0 40 JHAB NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)n1C[C@@H]1CCCO1 19897558 KWAPUPHCGPACOO-HNNXBMFYSA-N 453.593 3.837 0 40 JHAB COc1ccc([C@@H](CC(=O)NCc2ccccc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936201 QASGRVHFYSNGTD-HSZRJFAPSA-N 468.575 3.772 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1C 20008578 RSJQFVOPJUTXDU-WMZHIEFXSA-N 452.576 3.771 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)c1ccc2c(c1)OCO2 20105344 SFHWWQABWYCLGO-VWLOTQADSA-N 466.559 3.786 0 40 JHAB CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)c2C1 20852479 KVCWNLWBQUDLEP-MRXNPFEDSA-N 497.617 3.744 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 21224554 GAUVREIUSJFTBD-UHFFFAOYSA-N 477.892 3.967 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 21319957 KWCPLOFZJDLABW-UHFFFAOYSA-N 463.987 3.907 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23155008 GTIHEWNJTSRSHD-VXKWHMMOSA-N 494.032 3.520 0 40 JHAB O=S(=O)(c1ccccc1F)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 23983769 YRLOIFYFFLEVHD-UHFFFAOYSA-N 456.568 3.708 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2c[nH]c3ccccc23)cc1 23983850 OEZLVIKCXIKUTA-MUAVYFROSA-N 496.567 3.892 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1F 24638501 DPOOGOKMEWNBNK-UHFFFAOYSA-N 467.335 3.572 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 25442334 MISGSRQQDIXROU-UHFFFAOYSA-N 474.598 3.640 0 40 JHAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCNC1=O 25733482 KHSKKCBVAQNNRU-NSHDSACASA-N 463.346 3.725 0 40 JHAB CC(C)(C)c1ccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)cc1 28228048 XGOPYOBXGFMJHT-UHFFFAOYSA-N 451.592 3.917 0 40 JHAB CN(Cc1ccccc1F)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 30898759 NXFMBHHIHZGYIG-MRXNPFEDSA-N 469.376 3.648 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32564340 DTOKQKJMYHIANZ-SFHVURJKSA-N 466.563 3.893 0 40 JHAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccccc2F)CC1 33170205 HBXCSCDVUJZYBX-UHFFFAOYSA-N 453.543 3.682 0 40 JHAB COc1ccc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1Cl 33325449 CUGYHWLCKUVGDZ-CYBMUJFWSA-N 451.957 3.886 0 40 JHAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(F)c(NC(=O)Cn3cncn3)c2)cc1OC 36397414 MBSRIKREHRFOTA-UHFFFAOYSA-N 461.881 3.759 0 40 JHAB C[C@H]1CCCCN1C(=O)Cc1nnc2sc(-c3ccccc3CC(=O)N3CCCC[C@H]3C)nn12 41127039 BHSDHCPZDAQKEN-MSOLQXFVSA-N 480.638 3.740 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)ccc1Cl 44900567 FVCTTXODRRJUBQ-SFHVURJKSA-N 456.923 3.839 0 40 JHAB CC(=O)Nc1ccc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cc1 57774430 HNDFKJNTUOKCBK-OFVILXPXSA-N 452.574 3.955 0 40 JHAB CN(CC(=O)N[C@H]1CCCc2nc(-c3ccccc3)sc21)S(=O)(=O)c1ccc(F)cc1 58147182 SCRSAMBLXOFHMN-SFHVURJKSA-N 459.568 3.764 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)NC2(Cc3ccc(Br)cc3)CCCCC2)CC1 58247449 GLVYMCKDIXCBSZ-UHFFFAOYSA-N 471.461 3.872 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C)c(C)c3)Oc3ccccc32)cc1 64986240 XUIPXQQWAKAINM-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1 67673580 CEBCITXOCDPYJK-UHFFFAOYSA-N 499.976 3.972 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67689636 RRTABJVKSSSHIA-QFIPXVFZSA-N 489.403 3.905 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C(C(=O)c2ccccc2)=NN3c2ccccc2OC)cc1 100909654 IQJNBQQCXJXSGV-UPVQGACJSA-N 469.497 3.711 0 40 JHAB CCN(CC)CCn1c(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cncn2)(C4)C3)nc2ccccc21 103150690 PTNYJYGVMSIWRI-WSQGFLFRSA-N 461.614 3.904 0 40 JHAB CC(=O)N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CC3)CC1 104588654 PKAZHORFWLQEKS-RGEXLXHISA-N 455.514 3.755 0 40 JHAB O=C1N=C([n+]2ccc(C(=O)c3ccccc3)cc2)/C(=C\NNC(=S)Nc2ccccc2)S1 139186665 OJPGGJCDLGVHLJ-XDJHFCHBSA-O 460.564 3.651 0 40 JHAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1 169175673 KVFBRTGCXAJVIO-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB Cc1ccccc1OCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 223710012 OFSGAELOKYUALC-UHFFFAOYSA-N 464.893 3.628 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 223999114 YCOBAPCJIVHOSL-UHFFFAOYSA-N 482.602 3.844 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 224120473 KVFMACQLTFYPPQ-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225006072 PTIZIJHFKNNUPR-FCHUYYIVSA-N 487.666 3.873 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CC(C)(C)O2 225490826 BEDDTLRMKSWXIF-NRFANRHFSA-N 476.570 3.654 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)c(OC)cc1Cl 408595649 SLZCQRJSHHYNPP-OAHLLOKOSA-N 482.986 3.714 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)C(=O)N1CCOCC1 408609396 SUFNPHXNDGOULS-ZDUSSCGKSA-N 492.903 3.786 0 40 JHAB 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)c(C)c1 408653974 FVAYYOYQPATRNL-KLCOADPKSA-N 472.541 3.797 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408656315 HOPPGCGMTOOJDW-DLQIGINHSA-N 488.540 3.579 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1C(=O)N1CCCCCC1 408693062 DWCQHOABBPMMTF-UHFFFAOYSA-N 462.637 3.923 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)c1OCC(=O)O 409357246 PMWNJPKTZPNJKF-ODLFYWEKSA-N 484.530 3.841 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409362683 GBIJUEMWBUIEHK-OAQYLSRUSA-N 495.605 3.943 0 40 JHAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4ccc5c(c4)CCC5)CCO3)n2)s1 643550865 QFCJLLDNTUUTSQ-HXUWFJFHSA-N 456.593 3.841 0 40 JHAB Cc1cc(NC(=O)N2CCN(Cc3cccc(Cl)c3)C(=O)C2)nn1-c1ccc(F)cc1F 1672085105 OJCDHYKPEQWDEE-UHFFFAOYSA-N 459.884 3.989 0 40 JHAB CC(=O)N1CC[C@H]2CCCCN(CCc3ccccc3)CCOc3ccccc3C(=O)N[C@H]2C1 2037978248 KUOBJRKFFRMJBV-RSXGOPAZSA-N 463.622 3.761 0 40 JHAB COc1ccccc1NC(=O)CSCc1nc(O)c2nnn(Cc3ccccc3Cl)c2n1 1221418 ZASRPQWQEVOHMC-UHFFFAOYSA-N 470.942 3.509 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N1CCN(c2ccccc2)CC1 2626712 YDNDNNUGKDXJTI-UHFFFAOYSA-N 461.587 3.791 0 40 JHAB CC(C)C[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6134986 QFTKPXMCIMICMJ-KRWDZBQOSA-N 473.643 3.924 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)c(=O)[nH]c2c1 6148990 QSYGHRMYYZAKCO-HSZRJFAPSA-N 462.529 3.532 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4C)c(=O)n2C3)cc1 8297480 WAAZOYAFVWMIEP-RBUKOAKNSA-N 450.560 3.640 0 40 JHAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(-c2ccc(Cl)cc2)on1 8718470 SWACHHMFMBUACJ-UHFFFAOYSA-N 491.953 3.667 0 40 JHAB Cc1oc2cc(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2c(=O)c1Oc1ccccc1 8850548 XETFIDCWIWGBLD-UHFFFAOYSA-N 488.496 3.850 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)c1 8985972 DFURDHVPCKSOTB-UHFFFAOYSA-N 468.362 3.579 0 40 JHAB Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)Cn3c(=O)[nH]c4ccccc4c3=O)ccc12 9050354 OEVYHOLFYIKCOV-UHFFFAOYSA-N 453.454 3.614 0 40 JHAB C=C1c2ccccc2N=C(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)N1C 9112448 WDFRVPUORKFBOP-INIZCTEOSA-N 458.609 3.909 0 40 JHAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3cccc(Br)c3)cc12 9278772 GMESATHSSHXJSL-UHFFFAOYSA-N 462.369 3.837 0 40 JHAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)NC[C@@H]1COc2ccccc2O1 9350348 RKNRZUDOIUWJKG-OAHLLOKOSA-N 460.353 3.888 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)C1 9367950 QZDRCHJAODAZKE-GJZGRUSLSA-N 475.636 3.645 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(C)c(C)c1 9408398 DJOWLVPSKAFTKB-QUCCMNQESA-N 494.038 3.679 0 40 JHAB C[C@@H](Sc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C(=O)N1CCCC1 9442391 PBZCXRMKHHZFKK-CYBMUJFWSA-N 462.369 3.903 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9449915 JKCMIZNPMCPYPX-UHFFFAOYSA-N 472.998 3.855 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9499724 GHLBRTBXBGUFGI-IBGZPJMESA-N 476.558 3.977 0 40 JHAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)c2ccccc21 9504931 FIFZBVKRXWCQRG-GDLZYMKVSA-N 492.579 3.691 0 40 JHAB Cc1cccc(OCCCSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1 9513462 SJGASXFMYQAZSR-UHFFFAOYSA-N 475.592 3.627 0 40 JHAB C[C@@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1 9519054 OYQVQMYSKWLQMN-CQSZACIVSA-N 498.356 3.634 0 40 JHAB CCCn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574144 SFAYORBKEFLIJI-UHFFFAOYSA-N 459.525 3.650 0 40 JHAB CC(=O)c1ccccc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N 9633092 VVSMOPCJNKFASD-UHFFFAOYSA-N 450.545 3.772 0 40 JHAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9781773 KFFVWHWAPJRCBF-INIZCTEOSA-N 460.861 3.903 0 40 JHAB CCCCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 9925768 NLNLJHWNGOEREV-RUZDIDTESA-N 480.590 3.876 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1C 10037638 RSLOISDOVGWZMT-UHFFFAOYSA-N 456.543 3.620 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 10219498 FWRWGZAKVXSART-GOSISDBHSA-N 462.955 3.529 0 40 JHAB Cc1cccc(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(Cl)cc2)C(=O)CS3(=O)=O)c1 10273757 MTMHEKJUELRWDY-XMMPIXPASA-N 466.946 3.810 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10330842 BWAXPFOABWKLFA-HNNXBMFYSA-N 451.976 3.581 0 40 JHAB COc1ccc(-c2cc(C(=O)OCn3nnc4ccccc4c3=O)c3ccccc3n2)cc1OC 10383005 RXSIYYKGFDEYEI-UHFFFAOYSA-N 468.469 3.838 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(OCC)cc3[nH]2)sc(C(=O)NC)c1C 10732363 VCMHCKIOMHGYPT-UHFFFAOYSA-N 476.580 3.599 0 40 JHAB CCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 12341904 ILQUVLYODMIANR-HXUWFJFHSA-N 481.578 3.598 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]1COc2ccccc2O1 12471618 YZXXTKMMZZWSMP-XZOQPEGZSA-N 474.985 3.594 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(NC(=O)c2cccs2)c1OC 12541708 BACJPMJRGQQRQK-GASCZTMLSA-N 460.552 3.679 0 40 JHAB O=C(NCc1cn2ccccc2n1)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 12547514 PSBOUOONVJYLEZ-UHFFFAOYSA-N 479.345 3.643 0 40 JHAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 12583862 GZHGUVYXTLGBIS-LBPRGKRZSA-N 450.973 3.871 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)cc1 12605269 PGMDWBTVIQYXDF-DEOSSOPVSA-N 467.591 3.919 0 40 JHAB 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]1C1=CC(=O)OC1 12659327 ANNNOIZFDGPVNC-AJJPPMCWSA-N 474.594 3.717 0 40 JHAB in-vitro C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 12921239 KSPZPZMSYWSQHY-LEWJYISDSA-N 479.650 3.781 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12977217 MECLEZBGVVQLRT-UHFFFAOYSA-N 480.359 3.750 0 40 JHAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 12994708 DXOZWTYXWRYBTQ-OAHLLOKOSA-N 480.790 3.653 0 40 JHAB O=C(CSc1ccccc1C(=O)OCC(=O)c1ccc2[nH]c(=O)[nH]c2c1)Nc1ccc(F)cc1 13059992 BSLQLWGNRPKMCH-UHFFFAOYSA-N 479.489 3.766 0 40 JHAB Cc1cccc(N2N=C(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)CCC2=O)c1 13072906 YWASCMNTFBYOGK-UHFFFAOYSA-N 482.606 3.990 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3C3CCCC3)cc2)cc1 13110143 OBLZDMBIXIAHRP-UHFFFAOYSA-N 452.540 3.780 0 40 JHAB Cc1cc2cc(CN(CCCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)c(=O)[nH]c2cc1C 13498955 LBRUNFJMKKCUFK-VWLOTQADSA-N 492.599 3.901 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 13504630 UQHJENMSTICOCP-RUZDIDTESA-N 458.541 3.781 0 40 JHAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 13505496 XOCNXBYNJGPVBR-SANMLTNESA-N 472.568 3.975 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)c1 13507923 CYVWFQBQXJHJKH-RUZDIDTESA-N 493.560 3.830 0 40 JHAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 13549592 COKPZRLPVOQTPL-LCNLMQJVSA-N 462.933 3.587 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 13857038 TUWSTGJBAKVESP-XHYPOGGOSA-N 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3.772 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)c(Cl)c1 20043622 PNOQSCIXYWEZCC-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nnc(N3CCOCC3)n2Cc2ccccc2)c1 21622399 BQPOBRSDBLOLHL-IBGZPJMESA-N 451.596 3.899 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@@H](C)CCc1ccccc1 22249027 AQDGWWZMYUIONO-KRWDZBQOSA-N 453.004 3.887 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1CN(C)C 22695435 GQTLLHGDDNMTBM-DEOSSOPVSA-N 453.608 3.521 0 40 JHAB CN(C)S(=O)(=O)c1ccc2[nH]c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2c1 22923046 SMGOYWUUIPPLHI-UHFFFAOYSA-N 489.645 3.720 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 22997715 NWUJDLPHCZAASK-UHFFFAOYSA-N 457.527 3.576 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 24747562 VHGLNGGWYZVJAJ-UHFFFAOYSA-N 462.531 3.507 0 40 JHAB CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(Br)c1OCC(N)=O 32788081 KATVRSGSYFTHTF-LZYBPNLTSA-N 472.339 3.874 0 40 JHAB C[C@@H]1Oc2ccccc2N(CCC(=O)O[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)C1=O 32842866 LZSLBHWMOVDWHC-UXHICEINSA-N 464.562 3.604 0 40 JHAB CN(C)S(=O)(=O)c1ccc(-c2ccc([C@@H]3Nc4ccccc4C(=O)N3C[C@H]3CCCO3)o2)cc1 32869786 KAULSWFJWCAZJH-HOYKHHGWSA-N 481.574 3.942 0 40 JHAB O=C(C1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1)N1CCN(Cc2ccccc2)CC1 33266492 PMZYUGZKLMXMPV-UHFFFAOYSA-N 480.616 3.957 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 33598688 AUEZSPHAGNXJIJ-BEAUZRKQSA-N 454.460 3.579 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3ccccc3)C2=O)o1 33740977 XENSAGIPOWGVMP-UNOMPAQXSA-N 477.429 3.646 0 40 JHAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 34702694 NQVVZDPDMNXMFA-CQSZACIVSA-N 450.008 3.983 0 40 JHAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 40390517 LDTHKSVJCCNZKX-HIFRSBDPSA-N 479.459 3.502 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C(Cl)(Cl)Cl)cc3)CC2)cc1 57317162 MKDUDKZNAMETIZ-UHFFFAOYSA-N 456.757 3.966 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@H](C)c3cccc(-n4cnnn4)c3)cc2)cc1C 62577337 AMUQIUGOMQVFOK-GOSISDBHSA-N 477.546 3.998 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@H](O)COc2ccc(C(F)(F)F)cc2)cc1 62590034 BHCZKOBHZYEYPV-KRWDZBQOSA-N 480.512 3.881 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205180 UWYHWOQSQGOBAH-DEOSSOPVSA-N 496.995 3.536 0 40 JHAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCC(N5CCCCC5)CC4)ccn3n2)cc1C 67262249 SUUVJEADLJFVIH-UHFFFAOYSA-N 461.610 3.647 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@@H]2C1=O 102000138 LLRQKHLSKMWKDV-RNXOBYDBSA-N 492.539 3.666 0 40 JHAB O=C(O)c1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3cccs3)n2)cc1 143516757 BBNWNPOVXJTDFX-UHFFFAOYSA-N 457.577 3.939 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2ccc(Cl)cc2)s1 222548576 ALAQUPMEJIPUQI-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719445 VTJIAVZKSCGWPH-JOCHJYFZSA-N 499.677 3.593 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1CCCN1CCOCC1 223456086 OTZBSOUNSOILSG-IZZNHLLZSA-N 490.677 3.790 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223461082 XEJBPBICTOZQHV-HHHXNRCGSA-N 494.563 3.918 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 223531571 GGOVHFRLSYUFEU-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 223737132 UXXTVOMZPBWIMI-YADHBBJMSA-N 465.531 3.966 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224093341 DINOTWXERYXVSP-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224324455 NPPZLGKACNMKRB-NRFANRHFSA-N 494.057 3.612 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCCCC3)C2)cc1 224853796 LDTZVUDOBFLCQK-XMMPIXPASA-N 469.651 3.698 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225217561 FLUQXPVPWBTMKP-JOCHJYFZSA-N 494.057 3.603 0 40 JHAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1 225886136 DEXWMNJPDJVRFC-WOJBJXKFSA-N 467.687 3.982 0 40 JHAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225991989 QSRIJDIGNHSJIA-UHFFFAOYSA-N 455.628 3.756 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)CC2)c(C)c1 226048029 BYGWSKGCQVIMEH-UHFFFAOYSA-N 494.617 3.710 0 40 JHAB COCCOc1ccc(C(=O)N2CCCC[C@@H]2c2ccc3c(N)c(C(=O)N(C)C)sc3n2)cc1 257207818 BJKSMSXFDJSSIX-HXUWFJFHSA-N 482.606 3.973 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4cccc(OCC(=O)O)c4)CC[C@@H]3O[C@H]21 257216272 CTUVFVLMZPHUPX-OTXOCUIESA-N 481.545 3.938 0 40 JHAB COc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)n1 257336901 YQNAAPRGOOQNCO-IBGZPJMESA-N 456.506 3.878 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260885842 CMMXABKTWSVPRE-OALUTQOASA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261047177 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CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409169652 QRQUABZRGKDENX-NRFANRHFSA-N 495.605 3.943 0 40 JHAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1 504030563 KKHUPJKBPNZBFP-GOSISDBHSA-N 499.980 3.608 0 40 JHAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CC[C@@H]2CCCO2)Cc2ccccc21 643580274 TWUHPTCMUYILHQ-VWLOTQADSA-N 471.642 3.602 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1 1857581912 NRHPFMQPXSSELC-QHCPKHFHSA-N 497.592 3.882 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)N4CCCCC4)o3)cc2)cc1 897112 XWICEOZBIPOCLB-UHFFFAOYSA-N 472.592 3.950 0 40 JHAB O=C1[C@@H](C(Cl)(Cl)Cl)O[C@@H](C(Cl)(Cl)Cl)N1[C@H](O)C(Cl)(Cl)Cl 1734284 GBGLACKAEBTYTD-WCBCLGBMSA-N 469.190 3.969 0 40 JHAB CSc1nc(SCC(=O)O)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 2368146 WOYVCKYJHMOCIM-UHFFFAOYSA-N 492.648 3.826 0 40 JHAB COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1S(=O)(=O)N1CCCC1 2622276 HWJNONYXIRJTOE-UHFFFAOYSA-N 453.358 3.803 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1 2657075 BFKMINYJNHPSDU-LJQANCHMSA-N 477.586 3.915 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C 2658759 AYEYMGXVPYEVOU-UHFFFAOYSA-N 468.531 3.699 0 40 JHAB aggregator COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C 3220340 FNDNCJOLQAOSSU-IBGZPJMESA-N 453.322 3.938 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 8861584 BMRPCUGBRQWZRX-UHFFFAOYSA-N 480.634 3.582 0 40 JHAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NC3CCN(CC(N)=O)CC3)c2c1C 8938007 VCQUVTPTPBJCKP-UHFFFAOYSA-N 499.662 3.830 0 40 JHAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1 9130475 PWRKYRJHWYPCPQ-VRUMLPLGSA-N 489.597 3.672 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)Cc2ccccc2)cc1Cl 9227380 MFKAAIYCBKPAFU-UHFFFAOYSA-N 450.988 3.798 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 9227709 DPRLAQOBEFENRI-HXUWFJFHSA-N 451.548 3.838 0 40 JHAB COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1 9281966 BEGXMAYOWBZMMK-SFHVURJKSA-N 481.556 3.895 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)o1 9412581 WDDNYSJRVHYUIN-HOTGVXAUSA-N 470.551 3.664 0 40 JHAB CC1=C[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 9423567 FFZPMNKNCANKIU-IPVWATMDSA-N 476.960 3.977 0 40 JHAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 9431954 XVKXRKQNGZLXJV-QMTYFTJSSA-N 462.477 3.567 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 9466556 XUWDSCNUBFYFCB-HNNXBMFYSA-N 482.528 3.963 0 40 JHAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)OC1(CCCC1)O2 9619215 OLTOBKLQGKOXAN-UHFFFAOYSA-N 457.490 3.722 0 40 JHAB Cc1cc(C(=O)CSc2ccc(F)cc2F)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12 9643946 KMNFJYQCEZVGJD-UHFFFAOYSA-N 468.485 3.979 0 40 JHAB COc1ccc(CCn2c(SCC(=O)Nc3ccc(F)cc3)nc3ncccc3c2=O)cc1OC 9830372 ROJMJQHDKMUSNE-UHFFFAOYSA-N 494.548 3.921 0 40 JHAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9834901 TWZYQPHGIYJMJD-CUNXSJBXSA-N 453.498 3.547 0 40 JHAB COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2[C@@H](C)N2CCCCC2)cc1 9866786 AJYYJPUOOUSSNP-QGZVFWFLSA-N 477.594 3.678 0 40 JHAB COC[C@@H](C)n1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2ccccc2c1=O 9884106 XGMUFJLLNJVFKQ-CYBMUJFWSA-N 487.603 3.672 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCOc3ccccc3F)cc2)cc1 9910952 OTTVANNBIUISCF-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9953746 RBMFAWRELGUPCO-KRWDZBQOSA-N 493.994 3.614 0 40 JHAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1)c1ccccc1 9973137 ZAGFDFMQZFHFAL-PMACEKPBSA-N 467.861 3.814 0 40 JHAB COc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O 9974064 KWNOHTMQRVSLKH-PKTZIBPZSA-N 491.496 3.786 0 40 JHAB COc1ccc([C@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)cc1OC 10298245 UWGFPVQJFQLREV-SFHVURJKSA-N 472.292 3.854 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1Cl)c1c(C)cccc12 10335586 DYPAQVFZNPFTOF-QHCPKHFHSA-N 486.981 3.619 0 40 JHAB C=CCOc1ccccc1[C@@H]1NC(=S)N(c2ccc3c(c2)OCCO3)C(C)=C1C(=O)OC 10353859 PPANTQYWGJPRPI-QFIPXVFZSA-N 452.532 3.905 0 40 JHAB COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccccc1Cl 11859547 QVMGRWGMCXRVJN-GGPKGHCWSA-N 472.847 3.738 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1SC[C@@H]1CCCO1 12541736 MOEPUPREEALDGO-KRWDZBQOSA-N 470.576 3.801 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3OC)CC2)cc1 12564396 DOKDRNDTVDTZQG-UHFFFAOYSA-N 495.601 3.857 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1 12702119 CFKNIXPYLDXONP-QFIPXVFZSA-N 491.617 3.888 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC[C@@H](C)C3)cc2c1 12710981 ICJOGPUYDGBDQW-CJAUYULYSA-N 472.593 3.955 0 40 JHAB Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12714613 MEBMNIKVEPZTEU-OAQYLSRUSA-N 495.605 3.789 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 12769074 BBIKYPLUXXXLRF-NGOKVRLYSA-N 485.540 3.521 0 40 JHAB CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13084935 OUBCDXOYCATGLC-JOCHJYFZSA-N 456.974 3.508 0 40 JHAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 13165178 KYEBGPPZZWACPE-UHFFFAOYSA-N 497.599 3.578 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(C)cc1 13502495 ZBWIGVKOUMDPRV-AREMUKBSSA-N 489.576 3.646 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(C)cc1)S(C)(=O)=O 13686203 OYWUSACHCRMZST-HSZRJFAPSA-N 480.590 3.503 0 40 JHAB COc1ccc(OC)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccs4)cc3C2=O)c1 13856601 ZPNKYXJMRYFNAA-UHFFFAOYSA-N 451.456 3.606 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(SC)cc1OC 14094391 WLSDTNILANKXFM-UHFFFAOYSA-N 450.582 3.853 0 40 JHAB CSCC[C@@H](C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)N1C(=O)c2ccccc2C1=O 14241607 MXTWAXUJVJGISH-KRWDZBQOSA-N 481.555 3.895 0 40 JHAB Cc1cc2oc(=O)cc(COC(=O)CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)c2cc1C 15613991 CSDOQZLWVGREMA-UHFFFAOYSA-N 468.550 3.980 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OCC 15966363 PRLDSTLLPIIPPU-SFHVURJKSA-N 460.596 3.762 0 40 JHAB Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccccc3n2)cc1 16048076 LZYDKZBCBLCHGM-GOSISDBHSA-N 461.572 3.929 0 40 JHAB O=S(=O)(Nc1ccccc1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 16147703 LNKXSTBLUDJEAC-UHFFFAOYSA-N 456.589 3.863 0 40 JHAB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccccn2)C(C(=O)Nc2cccnc2)=C(C)N3)c1 17243459 BTUHYVJYSBFGNE-JOCHJYFZSA-N 469.505 3.680 0 40 JHAB O=C(Nc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 17744747 JLQPTLUYJJYSHO-KIHHCIJBSA-N 495.535 3.850 0 40 JHAB COc1cc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC(F)F 17804337 PPIQWWMIDNCVRF-UHFFFAOYSA-N 477.533 3.765 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc(Br)c1 19818406 URACRKFWCAKZJA-UXHICEINSA-N 486.366 3.951 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 21324111 FARGWRLWAWIWIJ-SFHVURJKSA-N 462.516 3.588 0 40 JHAB COc1ccc(C(=O)OCCOc2ccccc2C(C)=O)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 21993869 UOSOWXDGZCSGDF-HDICACEKSA-N 489.590 3.800 0 40 JHAB C[C@@H](OC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)C(=O)Nc1ccc2ccccc2c1 22104915 RFWHBKPOJGBTGA-DNOBIOAJSA-N 473.529 3.653 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 22231417 ATDYGIWQEGFSEL-IBGZPJMESA-N 468.575 3.918 0 40 JHAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22256345 KWWOLSHIGLIGTL-KRWDZBQOSA-N 474.608 3.556 0 40 JHAB COc1cccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccccc2)c1 22428642 PCMJCBFFZFABPY-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB COc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 22609407 DLIPNTALJRCVCD-HXUWFJFHSA-N 469.542 3.564 0 40 JHAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22927221 STJCUSZWXXBARR-KRWDZBQOSA-N 467.639 3.635 0 40 JHAB CC(C)(C)c1ccccc1OC[C@@H](O)CSc1nnc(-c2cccs2)n1CCC(N)=O 23873941 FICFKYJFWWFIBY-OAHLLOKOSA-N 460.625 3.712 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 24606295 MJGKJKKQMFOFJD-UHFFFAOYSA-N 475.636 3.804 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 24606320 DMMBUJGXCQLKTE-UHFFFAOYSA-N 459.058 3.852 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3nc(C)c(C)s3)c2)S1 29581742 LLOBTAWARPYZBZ-MRXNPFEDSA-N 459.597 3.681 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)CC2)nc1 30437726 YVSJINJLBULXLF-AWEZNQCLSA-N 452.338 3.681 0 40 JHAB Cc1cccc(C(=O)NCCC(=O)OCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c1 32564431 RHMGGROOFVUMRC-QHCPKHFHSA-N 458.514 3.825 0 40 JHAB COc1ccc(Nc2nc(COC(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)cs2)cc1 32911080 HVPMGOLJGWHFMA-UHFFFAOYSA-N 461.565 3.534 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(OC)cc2)n1C 35078983 ODQKGBOLOKXGJW-OAHLLOKOSA-N 453.568 3.608 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)CC1 36389643 YONZIEXTSOTSGP-HHHXNRCGSA-N 494.636 3.966 0 40 JHAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1C(F)(F)F 40142376 ZAEOPNZRVHNLKL-YXKWSERDSA-N 450.413 3.990 0 40 JHAB C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[nH]c(=O)c32)cc1 40372789 SUMUDWSZKDSMFN-YZVOILCLSA-N 465.554 3.609 0 40 JHAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 44792329 RUXBLLWIUCPHBX-UHFFFAOYSA-N 484.021 3.880 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1 44841762 XKBPXZRMLGKAHW-UHFFFAOYSA-N 452.580 3.675 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)cc1OC 57478603 MPYRKWAEZZFZTD-UHFFFAOYSA-N 461.609 3.930 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2cc(F)ccc2N2CCN(C)CC2)cc1Br 58162696 HYRRBZDJGNZGQD-AWEZNQCLSA-N 450.352 3.840 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cccc(CN3CCOCC3)c2)nn1-c1ccccc1C(F)(F)F 60059389 PDYJQJCLAPKPFK-UHFFFAOYSA-N 472.467 3.644 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(Cc4ccccc4)nc23)cc1 64588071 HAUIGIQWRQNMJS-UHFFFAOYSA-N 495.583 3.602 0 40 JHAB COc1cccc(NC(=O)CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)c1 64590543 BVTHREOCLLGZEA-UHFFFAOYSA-N 483.600 3.955 0 40 JHAB Cc1cccc(Cl)c1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67208288 HMYPGMRRJVFDLP-UHFFFAOYSA-N 472.730 3.921 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)C1 67216683 QPCBBOHXQNCTDY-AWEZNQCLSA-N 492.022 3.994 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N(C)c5cccc(Cl)c5)nc34)n2)cc1 67219111 VOTJVFHDBAHDSA-UHFFFAOYSA-N 474.908 3.838 0 40 JHAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)CCc3ccccc3)cc2)cc1 67896341 HNXGPUYXNGTQHP-LEAFIULHSA-N 474.557 3.728 0 40 JHAB biogenic,in-vitro O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC(Nc2ccccc2Cl)CC1 71851732 NDLJAHAQCAYWDP-LJQANCHMSA-N 478.014 3.514 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(C)c(C)c2)CC1 95946291 MCOIBTNFDYNGJP-UHFFFAOYSA-N 453.402 3.976 0 40 JHAB O=C(N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1)N[C@H]1CCCN1C(=O)/C=C\c1ccccc1 104235790 KJHNJBWYWNWBME-JWIFFBJJSA-N 458.562 3.609 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1OCC 216432947 FNKDEDMMEXDQDB-UHFFFAOYSA-N 474.623 3.651 0 40 JHAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 222707544 PBMUYZMISDBTKW-UHFFFAOYSA-N 450.560 3.832 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222969466 UINMCIMCTMOACE-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 224091915 NWWHYNKKGYFURI-QGZVFWFLSA-N 488.591 3.688 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224208638 AWWMFJFDHNBEFR-INIZCTEOSA-N 489.396 3.870 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCCC1 224318372 ODLZPRMWCVUOOB-UHFFFAOYSA-N 455.001 3.655 0 40 JHAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399458 XCHIMPJYKAPGDY-OAQYLSRUSA-N 481.014 3.867 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224529256 MUVIMNSBNHLJCC-XMMPIXPASA-N 487.666 3.649 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 224662244 STTQQHOOYYHIDU-INIZCTEOSA-N 480.346 3.614 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225027863 SMESATONRAAERK-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225221916 UBFYDSUGQLEOPK-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 225698305 IIYQRWCLUGVIAU-UHFFFAOYSA-N 474.564 3.857 0 40 JHAB CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257246333 ITPUAOMIKWBDSC-IBGZPJMESA-N 490.526 3.549 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3occc23)C1 257259313 KXUIFYRYPQKYLJ-FQEVSTJZSA-N 462.546 3.765 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)c(Cl)c1 257307031 SWYRBKGBTXEOOK-SEIBCYHCSA-N 483.012 3.981 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 261027774 JBPVMQVDNGIJJO-UXHICEINSA-N 491.629 3.541 0 40 JHAB CN1CC2(CCN(C(=O)c3ccncc3)CC2)COc2ccc(-c3ccccc3)cc2S1(=O)=O 306127821 GIKLXXHQHUXQFH-UHFFFAOYSA-N 477.586 3.684 0 40 JHAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1 408616409 YUSSXPXBTHKLOP-QFIPXVFZSA-N 471.557 3.936 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408650837 ACESMPKHUVHPLJ-QGZVFWFLSA-N 472.925 3.832 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1 408652416 CNUVKRKUOUOZKM-HXUWFJFHSA-N 466.534 3.877 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408654652 GILYRTUNWIXHJF-JTRNISLESA-N 484.552 3.882 0 40 JHAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(C(=O)OCCC)cc1)N1C(=O)c2ccccc2C1=O 408666687 RNNBGQNXUBAEDN-OAQYLSRUSA-N 480.517 3.590 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3CC)n2C)cc1 409151591 HHDBBRBRKNDKIL-KRWDZBQOSA-N 481.622 3.754 0 40 JHAB O=C(Nc1cccc(-c2nn[nH]n2)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F 523552124 GVLIRSNHSRSFRP-MRFFXTKBSA-N 452.465 3.557 0 40 JHAB O=C(CC1(CC(=O)Nc2cnn(C[C@H]3CCCO3)c2)CCCCC1)Nc1cnn(C[C@H]2CCCO2)c1 591778181 GMJOGHGHTTWGPC-DHIUTWEWSA-N 498.628 3.746 0 40 JHAB CN1CCOCCCCC2(CCN(C(=O)Cc3cccnc3)CC2)COc2ccccc2C1=O 643580105 QQUACVXWYHVKOH-UHFFFAOYSA-N 465.594 3.584 0 40 JHAB C[C@]1(c2cccc(CNC(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)c2)NC(=O)NC1=O 1115953245 QIBVEVNRSISXKV-YIXXDRMTSA-N 454.530 3.599 0 40 JHAB O=C(c1cccc(C(F)(F)F)n1)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988569 WHGHBQQLRWZHNL-OAQYLSRUSA-N 451.420 3.668 0 40 JHAB Cc1cccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12 913507 IHSYBBZLQMZSHP-UHFFFAOYSA-N 476.554 3.999 0 40 JHAB COc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1OC 918924 OQXKGDNOPANTSU-UHFFFAOYSA-N 460.527 3.818 0 40 JHAB Cc1cccc(NC(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)CC2)c1 1324959 NUHNPYUWQBLUBF-UHFFFAOYSA-N 477.956 3.936 0 40 JHAB COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 1425340 GQKFWOPNCJZMOR-MRXNPFEDSA-N 457.335 3.572 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)c(Br)c1O 1438130 JAELZFCHZHJWLH-GHXNOFRVSA-N 482.153 3.696 0 40 JHAB Cc1cc(C)n(C(=O)[C@H](C)Sc2nnc(S[C@@H](C)C(=O)n3nc(C)cc3C)s2)n1 1863850 WJEJROLLAKMOQX-KBPBESRZSA-N 450.615 3.807 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2120811 OTMULPYJGARLGK-LJJBLSSYSA-N 490.581 3.620 0 40 JHAB COc1ccc(C(=O)Nc2ncc3c(n2)C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1 2152915 WEXGLEHPMUUUCT-HNNXBMFYSA-N 463.490 3.676 0 40 JHAB biogenic COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(C)ccc21 2690399 SADIDIXUWWGALA-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c1 2691464 HFOYMBMQABBBRN-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB CCCc1cc2c(=O)n(NC(=O)c3c(Br)c(C(F)(F)F)nn3C)c(C)nc2s1 2781029 NSXRPKRFJMBEKG-UHFFFAOYSA-N 478.294 3.618 0 40 JHAB CN(c1ccc(OCC(=O)OCC(=O)c2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 3410988 PGRASXBMCZOVLJ-UHFFFAOYSA-N 473.934 3.970 0 40 JHAB Nc1c(N(Cc2ccccc2)C(=O)c2cccc(OC(F)F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 3528535 YIEQAFLFRCFCNV-UHFFFAOYSA-N 492.482 3.616 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1 4101323 AXRAWEUDHRLNER-UHFFFAOYSA-N 476.873 3.677 0 40 JHAB aggregator COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NCc3ccccc3)n(C)n2)cc1OC 8635538 UYJGARGYVQOGEG-WWNPGLIZSA-N 489.620 3.782 0 40 JHAB biogenic,in-vitro CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 8816077 RYVZDZLMQXJSJA-QUCCMNQESA-N 461.628 3.760 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 8816100 QPGLKVKVKFJNFL-QGZVFWFLSA-N 459.502 3.948 0 40 JHAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc1O2 8961470 FJOJXPABXLLKNO-UHFFFAOYSA-N 452.488 3.949 0 40 JHAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 9104636 GIAYMIPYEHTOPD-HNNXBMFYSA-N 479.514 3.954 0 40 JHAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9119091 XWWIOQMRVIGCMS-UHFFFAOYSA-N 458.555 3.919 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O 9206871 SBLQJEUSJSWBNB-VOIUYBSRSA-N 452.580 3.849 0 40 JHAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1 9292809 FKTPDZGYAZPKFU-KRWDZBQOSA-N 463.969 3.971 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl 9405383 ISLIWLGPWGKEAL-UHFFFAOYSA-N 481.965 3.936 0 40 JHAB Cc1cccc2sc(N(CCCN(C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12 9505506 MAQBCHPLYWPAKU-KRWDZBQOSA-N 492.692 3.804 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1 9545808 LGVAEXJUOAVNGZ-UHFFFAOYSA-N 458.580 3.972 0 40 JHAB CC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9587275 GEUZMXOZJTXGBX-SFHVURJKSA-N 499.662 3.726 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 9666275 VTKPXTFMYNXXQJ-UHFFFAOYSA-N 464.971 3.927 0 40 JHAB O=C(CSc1ccccc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccco1 9743315 CWNUOPCKQILTPV-UHFFFAOYSA-N 495.582 3.832 0 40 JHAB Cc1ccc(CN2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1 9799028 DSSHYEINPBKGIU-GBXCKJPGSA-N 464.591 3.935 0 40 JHAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1C1CC1 9817981 SLPFIQHZCQJMPL-UHFFFAOYSA-N 484.047 3.870 0 40 JHAB Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc1n2CCCN1Cc1ccccc1Cl 11693103 SLHHVMMXSAWBCS-UHFFFAOYSA-N 470.360 3.662 0 40 JHAB COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)c(OC)c1 12062646 HFEGVORCKYUHMW-UHFFFAOYSA-N 465.890 3.513 0 40 JHAB Cc1ccc(C(=O)N[C@@H](c2ccccc2F)c2nccn2C)cc1S(=O)(=O)N1CCCCC1 12560023 OXYNTFIDQPCQRQ-QFIPXVFZSA-N 470.570 3.562 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1c(C)nc(SC)nc1C 12694836 CWBXMVSRTWFAMB-UHFFFAOYSA-N 478.640 3.570 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12750068 WZYNUOWHAOKLJK-NRFANRHFSA-N 475.526 3.681 0 40 JHAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12778705 DZQJYLCUCBIFQT-UHFFFAOYSA-N 489.388 3.633 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)n2)cc1F 12877635 CTWWQRVXRSWBHJ-UHFFFAOYSA-N 485.006 3.838 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3ccccc3s2)cc1OCC 12897990 KRRCVISMERDAHA-QGZVFWFLSA-N 475.592 3.886 0 40 JHAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ncc(Cc3ccccc3Br)s1)CS2 12918489 FSCRPXRZEXASRI-KSSFIOAISA-N 452.399 3.889 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2C1=O 13072242 QFTGZHNQDFTQJP-UHFFFAOYSA-N 483.590 3.900 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2cccc(OC)c2)n1-c1ccc(OCC)cc1 13098751 UJBQHJTYSHNSFW-HNNXBMFYSA-N 469.567 3.668 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13118082 QZJOSJGCBZNJNQ-QHCPKHFHSA-N 484.618 3.929 0 40 JHAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1 13129415 RTWGOKRRYITCHU-UHFFFAOYSA-N 476.554 3.858 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 13164664 IRRRTNMWMQAUJL-NRFANRHFSA-N 487.585 3.779 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2s1 13370348 MQORSSLFTUBAKK-UHFFFAOYSA-N 478.574 3.971 0 40 JHAB Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1 13505827 GTAAMJISETXDKO-CPJSRVTESA-N 494.548 3.673 0 40 JHAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716687 ZGEMYWOUFQJRBJ-JOCHJYFZSA-N 495.667 3.517 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c1 14171532 YTMOBKGEUXTDCH-QHCPKHFHSA-N 472.476 3.580 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O 14255474 GATFMQHKZRIXRD-WTYVLRPYSA-N 485.588 3.998 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)c(F)c1F 14276588 DPPOJMMGBFPNCN-ZCFIWIBFSA-N 475.489 3.664 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 15739113 JUZGJOLNNGSWBR-UHFFFAOYSA-N 482.602 3.617 0 40 JHAB O=C(c1ccccc1)c1ccc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 16684455 YCZWFWCZHZPAEX-UHFFFAOYSA-N 474.538 3.684 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)C[C@@H](C)O1 17247351 UOOKIDXYUQENPO-TXEJJXNPSA-N 482.971 3.502 0 40 JHAB COc1cc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc(OC)c1OC 18225201 LUZDXSDDQJITFS-UHFFFAOYSA-N 476.485 3.994 0 40 JHAB Cc1ccc2c(COC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc(=O)oc2c1 21457568 RQUFAMQYGZEFBZ-UHFFFAOYSA-N 466.515 3.940 0 40 JHAB CCOC(=O)C1CCN(c2nc(OCC(=O)Nc3ccc(OCC)cc3)cc(C(C)C)n2)CC1 21658245 NZEHYJQFKAQGEM-UHFFFAOYSA-N 470.570 3.796 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 22429225 OUDSWABRICHVEK-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(OCc3cscn3)cc2)N2CCOCC2)cc1 24573375 OFZKEHIIVUTGFQ-QHCPKHFHSA-N 453.564 3.534 0 40 JHAB CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(c5ccccn5)C[C@@H]43)C2=O)cc1 25184939 WJJVOBVNXCFQJH-VAVYLYDRSA-N 495.583 3.919 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3c4ccccc4CC[C@@H]3C)C2=O)cc1OC 25411211 INQJRVRPHJYYSU-XYLCRUHJSA-N 495.601 3.698 0 40 JHAB O=C(NCc1ccccc1Cl)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 25527825 YEZITUHQWCTEPR-CYBMUJFWSA-N 463.806 3.634 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1F 26688234 ORMATBPBZCTPKB-OBXYEHHASA-N 474.916 3.730 0 40 JHAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1NCCCN1CCOCC1 28628051 PKCMIINJWNKUKY-UHFFFAOYSA-N 461.971 3.962 0 40 JHAB COc1cc(OC)cc([C@H](NC(=O)Cc2nc(-c3cccs3)oc2C)c2nccn2C)c1 29132166 SALRODZJNMSOFE-NRFANRHFSA-N 452.536 3.911 0 40 JHAB CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1F 32579598 SACHWGLVLHRSMN-UHFFFAOYSA-N 457.531 3.666 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640377 AVKLLFRNDOCCLD-AZUAARDMSA-N 478.039 3.979 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccccc3)N(c3ccc(Br)cc3F)[C@H]2C1 32640560 ZQMNXLUKFDJOQV-WBVHZDCISA-N 455.374 3.863 0 40 JHAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)COc2ccc(C(C)(C)C)cc2C)c1C(=O)OC 32741599 TVTZLPHNRAUMQO-UHFFFAOYSA-N 491.562 3.660 0 40 JHAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1csc(COc2ccc(F)cc2)n1 32776476 SNOSDLFRBXYTQH-RUZDIDTESA-N 495.532 3.903 0 40 JHAB NC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=S)N=C2O)c2ccccc21 33825254 GOUIYLUDWFHKDI-LZYBPNLTSA-N 483.347 3.561 0 40 JHAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1 35380252 MOPJQXGDXJWFMS-HNNXBMFYSA-N 486.644 3.781 0 40 JHAB CCCCc1ccc(NC(=O)Cn2nc3c(N4CCSCC4)nc4ccccc4n3c2=O)cc1 35425884 UHURXDYTQFKEPD-UHFFFAOYSA-N 476.606 3.579 0 40 JHAB CN(C)S(=O)(=O)c1ccc2oc(COc3ccc(C(=O)Nc4nccs4)cc3)cc2c1 36352931 LUQRVMORPZJYCU-UHFFFAOYSA-N 457.533 3.971 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)cs2)cc1 36437846 FPJNIIASYDJQOM-UHFFFAOYSA-N 478.618 3.761 0 40 JHAB Cc1ccc(-n2cnnc2SCC(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)cc1C 40122769 RIBQKDRWBDKGTH-UHFFFAOYSA-N 482.585 3.928 0 40 JHAB CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccc(F)cc1 40391776 WLEGCYIURRHGLH-UHFFFAOYSA-N 462.872 3.845 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 67204754 LUOZKGMFFYRODV-QFIPXVFZSA-N 489.403 3.987 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)[C@@H]2CCCc3ccccc32)CC1 69559461 HKYPPWLONHDMGZ-XMMPIXPASA-N 498.693 3.918 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1F 98211426 XPGAIFSLWGWYOF-UHFFFAOYSA-N 479.487 3.841 0 40 JHAB O=C(Nc1ccc2[nH]cc([C@@H](C(=O)O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1)c1ccccc1 100792224 GRHGSMGHAGADNA-IAKTWSEQSA-N 482.540 3.827 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O 101852493 XCLYGYFSUQCUDH-CHWSQXEVSA-N 488.890 3.694 0 40 JHAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)NC(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1 104204398 LBFPNQOKDADTNU-ZIFCJYIRSA-N 474.631 3.652 0 40 JHAB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 108189583 ZLDBTNGSXJXFFQ-LICLKQGHSA-N 496.859 3.885 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 108204382 QQVPGTVHVSHXDP-HNNXBMFYSA-N 471.558 3.596 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 113938813 FMFUZQIKJVJPON-MHECFPHRSA-N 466.559 3.837 0 40 JHAB CCCC[Sn](CCCC)(OC(=O)CCC(C)=O)OC(=O)CCC(C)=O 195999877 BBBDLRJRUHQOQF-UHFFFAOYSA-L 463.159 3.854 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222739607 KVOKILKPWABULK-NRFANRHFSA-N 487.666 3.873 0 40 JHAB COc1ccccc1N(CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 223045156 RCYRJBOHURCMSE-UHFFFAOYSA-N 499.555 3.609 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223253021 DKNAPIKLVGISLB-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 223734567 AZTFUMIGCQPNPZ-NHCUHLMSSA-N 455.971 3.846 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCC2)c1 224041929 WIPYMLNDESZEAQ-SFHVURJKSA-N 452.551 3.833 0 40 JHAB COc1ccc(-c2noc(CNC(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)cc1 224385380 PRLQCYYLAPIPPO-UHFFFAOYSA-N 492.985 3.570 0 40 JHAB CC(C)(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224391183 QLDBPNRKNYTZDC-UHFFFAOYSA-N 474.623 3.733 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCCC1 224784759 DZWBFPHEEFMZAN-UHFFFAOYSA-N 473.664 3.719 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225671849 BPFKBIDTUHCRIF-GOSISDBHSA-N 483.996 3.906 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 225998466 XNHPALDRVFWEKE-UHFFFAOYSA-N 452.576 3.853 0 40 JHAB O=C1[C@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 247748586 RAKVKTHXXJYLDS-NAVOZUGXSA-N 495.926 3.815 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260904385 BOCFBAHGQQADCA-LJQANCHMSA-N 494.057 3.604 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 408630159 OLRWLHQFOMSNOD-UHFFFAOYSA-N 489.947 3.782 0 40 JHAB Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636231 MGIXELSEJPGBSX-UHFFFAOYSA-N 466.485 3.831 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)cc1 408651386 DJWAVASWUJKFSF-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408664107 YTELQCUJANDAOC-BGYRXZFFSA-N 454.910 3.764 0 40 JHAB COc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccc(I)cc1 409046139 IZKHRBBGHRYDBS-VGOFMYFVSA-N 484.677 3.713 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409171480 CAXZKRSNXDIHNX-WOJGMQOQSA-N 457.914 3.977 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409236969 HIUURVZMIINEJL-VCHYOVAHSA-N 458.898 3.692 0 40 JHAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(C)cc2)cc1 409319957 OCPDKWWKXVPVRC-UHFFFAOYSA-N 450.626 3.844 0 40 JHAB O=C(Nc1ccc(F)cc1)N[C@H]1CCN(C/C=C/CN2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)C1 586832232 CZVFLCJIFXRJKI-KCLLCSAISA-N 498.578 3.613 0 40 JHAB COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@@H](c2ccco2)N(C)C)cc1 604404489 HUIMRQWEODXQQT-IBGZPJMESA-N 450.491 3.925 0 40 JHAB biogenic COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C[C@@H]3CCCO3)o2)cc1OC 905675 PSGOLSGZHAOTNC-INIZCTEOSA-N 480.546 3.935 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325245 UIMCZXPKDKNOBT-INIZCTEOSA-N 483.359 3.890 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)nnc1-c1ccncc1 1338812 UVJWWLCZCGXXBB-UHFFFAOYSA-N 462.510 3.999 0 40 JHAB O=C(CN(Cc1ccccc1F)C(=O)Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1 1410118 GROHTEJHWZDBDV-UHFFFAOYSA-N 461.537 3.872 0 40 JHAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2127309 ZKIUZXSOQMYIAW-DEOSSOPVSA-N 498.491 3.838 0 40 JHAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1 2217564 FHEIAQXJHLNLTK-WSDUQJHMSA-N 459.354 3.715 0 40 JHAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 2601815 AUFGYWGNJLKNAT-QGZVFWFLSA-N 494.541 3.840 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1Br 2634769 YXJGPMZTOCUXMF-UHFFFAOYSA-N 471.101 3.778 0 40 JHAB CCCCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nc2cc(S(N)(=O)=O)ccc21 6095026 AXJMUKQSNDGGKG-UHFFFAOYSA-N 481.043 3.588 0 40 JHAB O=C(CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1ccc(F)cc1 8442718 OCAQOQOXOXHHQZ-UHFFFAOYSA-N 467.444 3.782 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCCc1ccccc1 8682941 FQNLPACCIITVRH-UHFFFAOYSA-N 480.634 3.815 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(c3ccc(F)cc3)CC2)=N1 8777025 YXNQETJITAXCFH-XMMPIXPASA-N 487.535 3.623 0 40 JHAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NCc2ccc3c(c2)OCO3)cc1 9100847 ROFMWJXBFXDILY-KRWDZBQOSA-N 465.531 3.869 0 40 JHAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1 9110206 BBAQDQYCRBVWSK-SFHVURJKSA-N 473.577 3.748 0 40 JHAB CCOc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 9120680 AIFSEYIAKQZAKV-UHFFFAOYSA-N 480.586 3.735 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1-c1cccnc1 9221464 RVVBDMMXDDOJRY-LJQANCHMSA-N 473.558 3.686 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3ccco3)C2)c1 9380916 ZMHBXBWTSDTUBQ-LJQANCHMSA-N 479.967 3.845 0 40 JHAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 9391638 GAKFJYZTZHWCBV-RTWAWAEBSA-N 483.634 3.955 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3c(Cl)cccc3C(F)(F)F)n2N)cc1 9468187 WRDFXCNIKCKCDW-UHFFFAOYSA-N 471.892 3.994 0 40 JHAB COc1cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)ccc1OCC(=O)Nc1ccc(F)cc1 9487447 XOKNYRKFFXOZOE-QHCPKHFHSA-N 477.536 3.856 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(Cl)cc1C(F)(F)F 9632782 AAFUXPLCFYGAAV-UHFFFAOYSA-N 490.887 3.939 0 40 JHAB Cc1cc(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc(C)c1O 9671054 XUWSZUROUPZSCC-UHFFFAOYSA-N 452.367 3.697 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1Cc1ccccc1 9713583 FIBDSDWVIQLNOZ-UHFFFAOYSA-N 485.635 3.540 0 40 JHAB O=C(Cn1ccccc1=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1 9717087 QNMIILFAYUBOFP-UHFFFAOYSA-N 486.981 3.541 0 40 JHAB O=C(CSc1nnc2n1CCCCC2)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9832131 WAKWSMRFULYVSY-UHFFFAOYSA-N 498.074 3.953 0 40 JHAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CCOC)cc1 9934025 OTTNMMDVOQWGDY-HXUWFJFHSA-N 459.930 3.941 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)c4ccccc4)CC3)cc2)C1 9987807 FGNMDXDGXZJVSL-LJQANCHMSA-N 454.592 3.842 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 10296024 GBEJJFSREXVOHM-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NCc1ccco1 11695878 IRFCTDSCZABJRH-UHFFFAOYSA-N 453.545 3.911 0 40 JHAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1cc2ccccc2o1 12071358 CGTKEUIPBFFTKZ-UHFFFAOYSA-N 492.333 3.580 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2nc3ccccc3n2C)c1 12548081 YOOUXOHTRKYLFW-QGZVFWFLSA-N 460.559 3.643 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 12585990 VMMINZFOCZKKRF-OAQYLSRUSA-N 488.009 3.978 0 40 JHAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 12697113 NULWBBBXJINHEO-OALUTQOASA-N 459.612 3.542 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cc(C)ccc3C)[C@@H](C)C(=O)NC3CCCC3)n2)cc1 12701346 SHQIJOYXDLNMCW-FQEVSTJZSA-N 460.582 3.746 0 40 JHAB CCOc1ccc(CCC2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 12775248 OIQRIIJPJJBMGZ-UHFFFAOYSA-N 451.610 3.522 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nc(-c4ccsc4)no3)CC2)cc1C 12850116 NOCOAOMXSRIGRK-UHFFFAOYSA-N 461.565 3.559 0 40 JHAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@@H](c1ccccc1OC)N1CCCC1 12975157 SHQSPODCOAIIQV-VXKWHMMOSA-N 485.650 3.509 0 40 JHAB C[C@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc(F)c(F)c5)CC4)c23)C1 13037996 IQDVSDIBBMHHOW-ZDUSSCGKSA-N 464.563 3.605 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)N2CCCCC2)cc1 13113209 BLWPWUAOASRSCA-JWQCQUIFSA-N 485.650 3.500 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1 13149953 UOTCODBTPGMWDE-UHFFFAOYSA-N 458.474 3.624 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507991 IHTUGLWNHZNNFW-RUZDIDTESA-N 490.560 3.636 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1 13508159 XSUJGRKPLLEBQG-DEOSSOPVSA-N 478.524 3.767 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1Cl 13680422 MLWZGXVBUWEPGQ-UHFFFAOYSA-N 450.988 3.962 0 40 JHAB CC(C)[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 13815603 DTMMRGKUCSLGOK-XWQURZDVSA-N 458.345 3.570 0 40 JHAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 13956348 UEOMBIMAPKTGFX-UHFFFAOYSA-N 492.649 3.537 0 40 JHAB CCOC(=O)c1c(NC(=O)CNc2cc(S(=O)(=O)N(CC)CC)ccc2C)sc2c1CCC2 14066139 BRLQMUVTMAQVBJ-UHFFFAOYSA-N 493.651 3.803 0 40 JHAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 14167780 YVNQEXNNLDYPDJ-SFHVURJKSA-N 475.618 3.982 0 40 JHAB C[C@H](CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 15534080 FIJKHSNEXBZVKR-QGZVFWFLSA-N 452.532 3.792 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(N)=O)cc3)cc2)cc1 16044373 SSGXOFOYCZDWKP-UHFFFAOYSA-N 476.489 3.624 0 40 JHAB O=C(CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1)Nc1nnc(C2CCCCC2)s1 16956615 BVGVIEZYPMJCCS-UHFFFAOYSA-N 459.591 3.788 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCCCCC3)c12 16992906 PDLCGRZJTUGEPK-LJQANCHMSA-N 452.580 3.783 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)c1 19625058 DLXNROVUSDVHFA-UHFFFAOYSA-N 480.011 3.992 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1CCCN1CCOCC1 20219663 LZGKPAPYDFYTCN-OAQYLSRUSA-N 483.362 3.823 0 40 JHAB COc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 20495773 FQYINYVNCLPJFX-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(F)cc1 20609345 WUAJWEFXSPNBSR-VOMPUTFMSA-N 488.487 3.539 0 40 JHAB O=C(CSc1ccccc1)Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1 21632610 SGPJRBKVWYMNLX-UHFFFAOYSA-N 451.529 3.844 0 40 JHAB COc1ccc(CN2CCCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1 23245576 RTWNDWKHSLRGON-UHFFFAOYSA-N 463.372 3.823 0 40 JHAB COc1ccc(N2C(=O)C(=O)N(CN3CCc4sccc4[C@@H]3c3cccs3)C2=O)cc1 23855777 SJXCRVJLTJJFQJ-LJQANCHMSA-N 453.545 3.719 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1 23878840 SUBHIYKSDKPJRX-OAQYLSRUSA-N 451.498 3.651 0 40 JHAB CS(=O)(=O)c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 24990564 MOEPTRKTVBVEAX-HSZRJFAPSA-N 479.533 3.690 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 25284704 QLBVEVHMWVBUIB-JKSUJKDBSA-N 460.577 3.753 0 40 JHAB C[C@H](NC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1)c1ccc(Br)cc1 26283934 LAKAVIJKZNKVJY-INIZCTEOSA-N 459.388 3.912 0 40 JHAB CC(=O)N[C@H](Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1)C(Cl)(Cl)Cl 26770593 SALJNSMVLJFNGS-CFINBHSISA-N 482.776 3.668 0 40 JHAB CCn1c(SCc2nc(N)nc(Nc3ccccc3OC)n2)nc2sc(C)c(C)c2c1=O 27434353 MXGBHKCZCWHQCV-UHFFFAOYSA-N 469.596 3.906 0 40 JHAB COc1cccc(C(=O)N2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)c1 30899337 ZYTGNOJCQYVBMO-UHFFFAOYSA-N 455.461 3.546 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 32340277 AVDZJXOYPNIZSP-UHFFFAOYSA-N 453.029 3.790 0 40 JHAB Cc1nc2c(C(=O)N3CCC(C)CC3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616465 CJGKZMMUZJGVIT-IBGZPJMESA-N 452.580 3.638 0 40 JHAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640372 NISBKMPLIDVPTG-UXHICEINSA-N 492.022 3.565 0 40 JHAB Cc1cc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)c2c(C)nn(C)c2n1 32648561 DSUQLYBCLAGTJN-UHFFFAOYSA-N 457.307 3.984 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 32795703 MIXFURMCKJDBGE-LJQANCHMSA-N 456.384 3.714 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCC[C@@H]1c1ccc(F)cc1)n2CC(C)C 32901551 JOSXSSGGOFFZLT-HXUWFJFHSA-N 483.588 3.778 0 40 JHAB COc1cc(CN2C(=O)CC[C@]2(C)C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 33434036 WIUFOUHNWRTQPK-JOCHJYFZSA-N 477.355 3.995 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 34872881 LVUQYIBHUTZDCJ-QHCPKHFHSA-N 485.631 3.833 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 35203215 VEMOKKYKACUYSI-KRWDZBQOSA-N 467.595 3.766 0 40 JHAB CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 39986833 VRQBWBZNYIGIQM-UHFFFAOYSA-N 491.657 3.939 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc(-n4cncn4)c(F)c3)[nH]c(=O)c2c1C 40148988 HMGMVQVYBFMHEI-LBPRGKRZSA-N 458.544 3.582 0 40 JHAB Cc1ccnc(NC(=O)C2CCN(CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)CC2)c1 40149198 CLUHKVZQGOBNFW-UHFFFAOYSA-N 455.603 3.525 0 40 JHAB COc1cc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)cc(OC)c1 41086234 SXMIBJYDUSTCDO-UHFFFAOYSA-N 484.563 3.808 0 40 JHAB Cc1cc(NC(=O)Cn2c(-c3cccc(F)c3)nc(C)c(CCO)c2=O)ccc1Br 67316884 BYZJONDZQXNGEH-UHFFFAOYSA-N 474.330 3.602 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3F)c2=O)cc1 67673570 QYAPIKNEPUKXJG-UHFFFAOYSA-N 471.485 3.589 0 40 JHAB Cc1nc([C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H]2CCCCN2)sc1CCO 148507716 BRLBAVWHPZIHGF-UZLBHIALSA-N 460.003 3.643 0 40 JHAB O=C(CSc1nncc(-c2ccc3c(c2)OCO3)n1)Nc1ccccc1OC(F)(F)F 215750352 LTAXZIBLTWVQFC-UHFFFAOYSA-N 450.398 3.897 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223061317 ZMDPTUQVVRNDKL-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1cccc(C)c1)S(=O)(=O)c1ccccc1 223473387 RRTXMKSEHREVRA-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 223498348 ZFXOOWGDOYDBMV-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223626851 OFRUYMPCINUVIR-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223809699 WCJLNLNRVLLBAP-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 223901120 YRSUTHXHQZXYOB-UHFFFAOYSA-N 472.538 3.615 0 40 JHAB COc1ccc(OC)c(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1 224719349 GGOQJYQKCMXJHD-UHFFFAOYSA-N 483.590 3.875 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)c1ccccc1 224806298 ODIHBSDJGJSMCX-KRWDZBQOSA-N 452.532 3.719 0 40 JHAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1CN(C)S(=O)(=O)c1ccccc1 224815002 LMNZTIQJMSXLNG-UHFFFAOYSA-N 482.558 3.945 0 40 JHAB CCN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1cc(C)ccc1C 225931371 MIDAFNQPFSUKKB-UHFFFAOYSA-N 451.386 3.666 0 40 JHAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 229968003 GQGNBPNPISRPSX-BQJUDKOJSA-N 498.322 3.516 0 40 JHAB COc1cccc(-c2cc(C(=O)N3CC[C@H](Oc4ncccc4Br)C3)n(C)n2)c1 238898128 RFUMHORFSXAYHM-INIZCTEOSA-N 457.328 3.547 0 40 JHAB COCCN1CC[C@@H](CNC(=O)[C@@]2(Cc3ccc(-c4cc(F)ccc4OC)cc3)CCCO2)C1 257209727 BRRCXZCYDYWTIS-IDISGSTGSA-N 470.585 3.678 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2ccccc2F)cc1 257336401 YOFYEKYPUDZSFG-RPWUZVMVSA-N 466.557 3.768 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 408564466 YMHPNQXXSWNASI-UHFFFAOYSA-N 494.569 3.941 0 40 JHAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408641540 CPZOHZURCXTAJP-KLDKWKSESA-N 450.922 3.920 0 40 JHAB COc1ccc(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 408659089 VNFSAQOVEBOKAO-SOSNMWEESA-N 478.932 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(Cl)cc2)cc1 408905948 BGCVULGQVIWXFZ-UHFFFAOYSA-N 492.022 3.847 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c1OCC(=O)O 409356630 GTBLLGLSWBBNSG-CAOOACKPSA-N 490.921 3.795 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409388627 MWPJBPYQNJSIMZ-UHFFFAOYSA-N 456.539 3.650 0 40 JHAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585285996 GIUOKJHKWZCTDI-XNFLFYSQSA-N 480.649 3.666 0 40 JHAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4ccccc4OC)C[C@@H]2CO3)c1 1772594665 HAGXEJCUHDYMFX-OAQYLSRUSA-N 487.556 3.528 0 40 JHAB Cc1c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)c(=O)n(-c2ccccc2)n1C 724008 YPHDDPKRPYPUST-UHFFFAOYSA-N 451.577 3.709 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21 1419085 CWEGXAKZEWJLEX-OAQYLSRUSA-N 489.507 3.745 0 40 JHAB COc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCO)cc(Br)c1O 2225829 KWNYDCRPVZGQDD-SFHVURJKSA-N 488.334 3.814 0 40 JHAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2290683 SISFAZDZZMMCES-UHFFFAOYSA-N 451.486 3.874 0 40 JHAB O=S(=O)(NCc1ccco1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1 2635864 ZNZKFGDHBCBMTK-UHFFFAOYSA-N 461.348 3.866 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccc(F)cc3c2=O)cc1 2693450 NCKDZQYBNHFECH-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB COCCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCOC)c1C 3493949 VTXUYSLMTAWZGA-UHFFFAOYSA-N 463.987 3.736 0 40 JHAB CO[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4706134 BMICZGNBUCUNFZ-DVAKJLRASA-N 476.481 3.666 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501035 WGERQWPANSXPKE-QFIPXVFZSA-N 494.596 3.506 0 40 JHAB Cc1cc2oc(C(=O)N(Cc3ccc(F)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2cc1Cl 8915287 GFKPGPKGKKFFLE-MRXNPFEDSA-N 463.914 3.723 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1 8916806 KDQQVDMDSLUMLV-UHFFFAOYSA-N 477.901 3.672 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3C(=O)O)[C@@H]2C1=O 9346201 NMPBEPIWKKUHAG-ZRBLBEILSA-N 458.470 3.835 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@H]2C(=O)N(C)C)sc(C)c1-c1ccc(C)cc1 9478928 URVYXXOKGBDRKS-SFHVURJKSA-N 457.596 3.700 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)no1 9525999 FPJVVIMOIBEAEX-UHFFFAOYSA-N 473.363 3.598 0 40 JHAB CCOC(=O)N1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2C(N)=O)C1 9630218 GSTGJCCEOAGRLM-UHFFFAOYSA-N 453.973 3.746 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccccc1Cl 9665922 GFAPBKSKBYURDD-UHFFFAOYSA-N 455.875 3.513 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1Br 9738745 SDOYDDLZFSXBQI-IBGZPJMESA-N 450.720 3.817 0 40 JHAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)ccc1OCC(=O)N1CCCCC1 9883422 REVFKDAPXPKRLI-UHFFFAOYSA-N 472.513 3.720 0 40 JHAB COc1cc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc(OC)c1 9934307 XTXDONUAWNUPOW-JOCHJYFZSA-N 479.489 3.672 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC(c2nc3ccccc3o2)CC1 9995875 IUPQJNGLRLWBSX-UHFFFAOYSA-N 453.564 3.941 0 40 JHAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 10219225 RTQACSGSMUUOTP-KSSFIOAISA-N 456.593 3.662 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccc(C)cc2)cc1OC 10286063 HYNUZZBTQKOPPU-UHFFFAOYSA-N 454.548 3.871 0 40 JHAB C[C@H]1CCCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)C1 10541137 VFAUWDHFPLTQHI-INIZCTEOSA-N 451.386 3.903 0 40 JHAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(/C=C/c2ccco2)C[C@@H]1c1ccco1 11268968 XDCNABSKDHUJGL-YQYSCAKBSA-N 470.485 3.609 0 40 JHAB C[C@H]1CCC[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)[C@@H]1C 12545504 KRTUUZUIVXUORP-DCLXLUIPSA-N 455.624 3.752 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1C 12641215 DHHBCNQBPBLNBI-RMKNXTFCSA-N 481.662 3.562 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)NC(=O)N[C@@H]1c1ccc(Cl)cc1 12689857 FRLSPFVXNYUPGC-HXUWFJFHSA-N 473.913 3.516 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4cc(C)ccc43)CC2)cc1 12786388 VGFGLYWXDNDWOA-UHFFFAOYSA-N 470.591 3.552 0 40 JHAB 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](C4=CC(=O)OC4)CC[C@]32O)C1 12871701 PERJXZOIRVHGPJ-VKLDFNJRSA-N 474.594 3.717 0 40 JHAB biogenic Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 12875042 NCRZJERVWLRBHZ-UHFFFAOYSA-N 452.580 3.510 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC(C)C 12888051 ALWBDCLBXYNIGT-XNHCRPTKSA-N 472.589 3.693 0 40 JHAB biogenic Nn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1Br 13128889 ODQSTWDVPQKDJP-KRWDZBQOSA-N 458.385 3.877 0 40 JHAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13163447 BNPJVEBUKKKDPJ-GOSISDBHSA-N 492.623 3.729 0 40 JHAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)c(OC)c1 13496392 GMLRUAYUHRFBEI-JOCHJYFZSA-N 493.637 3.967 0 40 JHAB CCOc1ccccc1CCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 13646268 WIFCSQSHPRJIBR-UHFFFAOYSA-N 458.502 3.619 0 40 JHAB CCCCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 13806754 SVXOZZWCAZQVHI-XOWGOQOESA-N 479.558 3.789 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 14114777 QZXDFKYMYUMESV-UHFFFAOYSA-N 450.564 3.726 0 40 JHAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 14369828 SNNHPOSNJKMWBW-LJQANCHMSA-N 466.559 3.839 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 14828983 KYLVTJLWFAQQDG-KROKWJMESA-N 485.650 3.617 0 40 JHAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CC[C@@H]1Cc2ccccc2NC1=O 14849562 AOHQLBKSFLANPV-MRXNPFEDSA-N 452.942 3.906 0 40 JHAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 14908139 VAHPKCHSPJHBEX-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 15971849 FJNXKKSNEWSWGE-TUAOVVRQSA-N 490.563 3.952 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c(=S)[nH]c2c1 16840709 NUMLGAXNABPPJV-UHFFFAOYSA-N 477.517 3.963 0 40 JHAB CC(=O)c1cccc(NC(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)c1 16890834 DEPNFEMSLSUDSX-OAQYLSRUSA-N 456.502 3.773 0 40 JHAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17135758 GGHXOHSZDDTCOS-UHFFFAOYSA-N 467.489 3.907 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 20009772 JGNXTDPAFGEOLJ-GOSISDBHSA-N 488.949 3.606 0 40 JHAB CC(C)Oc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 20491720 NFRYMZRMXMZGAN-RUZDIDTESA-N 480.586 3.888 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250352 RBLATQNJWZUJTE-UHFFFAOYSA-N 466.987 3.810 0 40 JHAB COc1ccccc1CN1CCN([C@@H](c2ccccc2)c2nnnn2Cc2cccs2)CC1 22929749 VDHLFQSPSDJWFO-DEOSSOPVSA-N 460.607 3.699 0 40 JHAB Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc12 22997332 BJZMEFXKDAKMFZ-FQEVSTJZSA-N 453.564 3.500 0 40 JHAB Cc1ccc(C)c(NC(=O)Cc2nc(CN3CCN(C(=O)c4cccs4)CC3)cs2)c1 23935025 AMZIENYPAVUVHP-UHFFFAOYSA-N 454.621 3.961 0 40 JHAB Cc1sc2nc(CN3CCN(C[C@@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C 25229410 HPUSREDQHCVTOK-OXJNMPFZSA-N 491.057 3.511 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](CC(C)C)NC(N)=O)sc(C)c1-c1ccc(C)cc1 25394782 VGGSFAWOBFXQIR-KRWDZBQOSA-N 489.594 3.773 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 25608395 ABWKMGOWHUUSJG-KRWDZBQOSA-N 466.607 3.679 0 40 JHAB Cc1ccccc1OCn1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 27972298 DYVHWSXTJZGPCM-UHFFFAOYSA-N 469.548 3.738 0 40 JHAB CC[C@H](Oc1ccccc1F)C(=O)N(Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1 28231705 YPXXQTLHWHDROJ-KUHUBIRLSA-N 457.926 3.992 0 40 JHAB Cc1c(C(=O)N(C)Cc2ccccc2N2CCOCC2)cnn1-c1ccc(C(F)(F)F)cn1 30569505 CGJBFESIVDYQSS-UHFFFAOYSA-N 459.472 3.703 0 40 JHAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1 32640139 FNAGPTSAAWIZFY-QZTJIDSGSA-N 484.430 3.703 0 40 JHAB CCn1c(COC(=O)c2cccc3c2O[C@H](C)[C@H]3C)nc2cc(S(=O)(=O)N(C)C)ccc21 32829440 DZHRVJHDKVJQRL-HUUCEWRRSA-N 457.552 3.548 0 40 JHAB COC(=O)c1ccc(OC[C@@H](O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 32854193 QXIHUGVSXGSZRQ-GFCCVEGCSA-N 461.849 3.720 0 40 JHAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nnc1-c1cccs1 32859623 BJKRGDPWEQKJBN-UHFFFAOYSA-N 486.044 3.661 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(C4CCCCC4)C3=O)[C@@H](c3ccco3)C2)cc1 32911113 CQSCHARQXBQHLU-RLWLMLJZSA-N 478.549 3.857 0 40 JHAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 34878065 ZJIOYVLMSBJFAF-IOMROCGXSA-N 451.585 3.632 0 40 JHAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C 36369557 OENXBRAOGMLWJQ-BPMXNDJWSA-N 450.623 3.602 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@H]3SC2(C)C)c1 36569362 UFBYFKSSLTUIIV-SIKLNZKXSA-N 458.536 3.708 0 40 JHAB Cn1c(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccc(F)cc1 40025047 ZASTXTJMVMQOBX-UHFFFAOYSA-N 489.598 3.527 0 40 JHAB O=C(NC1CC1)c1ccc(/C=C/C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 40060273 QFHRHJWTDXTUFF-NYYWCZLTSA-N 458.484 3.745 0 40 JHAB COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2=O)cc1 40066839 WQPXXSKJMLDJED-ZIAGYGMSSA-N 466.412 3.517 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(F)c(Cl)c1 44874115 VODHEWQODSNWID-UHFFFAOYSA-N 467.994 3.547 0 40 JHAB COc1ccc(CN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)Cc2ccccc2)cc1 48299530 MXGJJDXAHPWNDQ-UHFFFAOYSA-N 463.603 3.744 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C)c3C)c2=O)cc1 57428071 JWQRTFPWIMYDRL-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB COc1ccccc1C[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 62581236 SIXZJKSAWUHJHZ-SFHVURJKSA-N 466.559 3.848 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 67205241 SVLQMKFWYDZHCS-DEOSSOPVSA-N 483.012 3.896 0 40 JHAB OCc1ccc(CN(Cc2ccc(CO)o2)C2(Cc3cc(-c4ccccc4)on3)COC2)o1 77262273 KHXBZQVRDOCNPB-UHFFFAOYSA-N 450.491 3.526 0 40 JHAB biogenic,in-vitro Cc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1 79112487 ROMNIATVDQZVES-QHCPKHFHSA-N 469.588 3.907 0 40 JHAB O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 89823020 NGQFHSDNUBHWCW-MDYLUVSESA-N 487.512 3.969 0 40 JHAB CS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccc(-c2ccccc2)cc1 96520963 ZBGQCTQMIAFOEL-LSDHHAIUSA-N 481.149 3.915 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O)[C@H]1COc2ccccc2O1 97985950 QWGGTFKQFQUVHW-HJSBDDGSSA-N 479.341 3.986 0 40 JHAB CC[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)C(C)C 100741803 QYIURQHUQVHWLF-VESGIEPXSA-N 482.687 3.900 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc1 106746843 KGTMWAJAEGDICD-NDENLUEZSA-N 484.530 3.701 0 40 JHAB O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(N5CCN(c6ccccc6)CC5)c(Cl)c4=O)(C3)C1)C2 217511932 FNUFLICOJROSHP-OZLDRLKHSA-N 483.012 3.994 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c2ccccc12 222582396 KUYAFNJQLOGXTD-UHFFFAOYSA-N 455.319 3.841 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2)s1)c1ccccc1Cl 223303052 FMKHHHCNYNFGOP-UHFFFAOYSA-N 469.013 3.656 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1C(C)C 223356879 ZGABHRPUKWYPKR-FQEVSTJZSA-N 487.666 3.695 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 223708587 PLXZNLPKSRMQOS-SFHVURJKSA-N 462.612 3.733 0 40 JHAB Cc1ccccc1-c1noc(CN(C)C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)n1 223872844 ZOZHDLXBVUHRIA-UHFFFAOYSA-N 470.595 3.867 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224164865 YLICSXGDDOPZOW-NRFANRHFSA-N 493.629 3.693 0 40 JHAB CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225197581 CVKSNEPPSUSCAU-UHFFFAOYSA-N 480.999 3.754 0 40 JHAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C 225392825 TYHMPNRAGYJBOY-PKTZIBPZSA-N 499.662 3.695 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 225468471 OAIVYWPMMYYRNW-AWEZNQCLSA-N 453.377 3.985 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225633472 PYTUVUNBMMJOJV-GFRNBQLOSA-N 488.028 3.703 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225649692 UQJJNBPTNNOUNP-DENIHFKCSA-N 491.629 3.622 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 225795414 WOCWRPKVXNKTLX-SFHVURJKSA-N 484.574 3.785 0 40 JHAB C[C@@H](NC(=S)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1)c1ccccc1 225959973 VQICMDWAYYPKNA-GOSISDBHSA-N 460.607 3.881 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@H]1c1cccc(-n3ccnc3)n1)C(=O)CO2 257223180 DWGYAKLGBJJZIA-FQEVSTJZSA-N 459.550 3.654 0 40 JHAB Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257285120 PFSZZELBUAZDLB-AHWVRZQESA-N 474.605 3.926 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 260865852 CSZFXGDWVPEKQW-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1Cl 260902577 SMZOSRCTHXUOMD-OAHLLOKOSA-N 451.976 3.742 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260978446 NTQAHQDGAIEBLO-YADHBBJMSA-N 487.666 3.728 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408641482 LWVIVHZHZOJSHQ-GMOOFBKXSA-N 496.563 3.819 0 40 JHAB COc1ccc(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 408654893 QXTBMIGCOMMGEY-VRIJCTRHSA-N 478.932 3.784 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408658308 QTPMZBZDKCQJEW-KRWDZBQOSA-N 472.925 3.748 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)cc1 408671251 YYGLTYQYIDLONC-UHFFFAOYSA-N 452.385 3.550 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 408926167 PRBHTGGUZQDWLQ-UHFFFAOYSA-N 456.495 3.755 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O 409146817 LGORLICWXXPZBA-CXUHLZMHSA-N 491.319 3.588 0 40 JHAB Cc1nc(CN2CC[C@]3(CN(C(=O)C4CC(C)C4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106460 NUPMHCUGQLXHBC-QEKKJNHBSA-N 455.628 3.620 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2)n1 604382154 HXPLQRXDEZGYLT-SSGKUCQKSA-N 457.496 3.853 0 40 JHAB biogenic,in-vitro CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN3CCC(C)CC3)CCO2)C1=O 643556992 RXYVYRYRDMMXBR-LJAQVGFWSA-N 499.696 3.750 0 40 JHAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)n1 1848355805 RRNNQBJXUQTTIO-FQEVSTJZSA-N 471.540 3.949 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2C)c1 2620508 NHBHILHWKIGQGO-UHFFFAOYSA-N 462.572 3.627 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)c1 2723597 JINOCCBRTRTGTD-UHFFFAOYSA-N 478.530 3.818 0 40 JHAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)NCc4ccccc4)n3n2)n1 2969159 FIJLQLHJQXRSSD-UHFFFAOYSA-N 471.590 3.742 0 40 JHAB Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 3298376 SWNUMJIGJIPEGP-UHFFFAOYSA-N 464.547 3.550 0 40 JHAB CSCC[C@@H](C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O 3378876 JFLAJTWZBQRVBY-ACJLOTCBSA-N 460.939 3.628 0 40 JHAB CCOc1ccc(OCCOC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 3385210 UKJSUSJYCCSWHE-IAGOWNOFSA-N 497.997 3.772 0 40 JHAB CC1CCN(C(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)CC1 3563225 LCLKBTJNGSCDOX-UHFFFAOYSA-N 451.596 3.611 0 40 JHAB COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(F)cc2)C1 4258936 VFJASLQSNIIJPI-FUHWJXTLSA-N 476.508 3.900 0 40 JHAB biogenic,in-vitro COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC(C)CC2)cc1 6409321 HOMOSZCBEVOBAA-XMMPIXPASA-N 458.566 3.701 0 40 JHAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1 6446458 BASGNLWVNMLORG-VWLOTQADSA-N 499.550 3.708 0 40 JHAB CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@H]2[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1 8385754 PPDKBFYBDKHYLX-YUMYIRISSA-N 470.518 3.741 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1 8582845 BEWOHCJRIIRPBQ-UUOWRZLLSA-N 458.566 3.587 0 40 JHAB CCOc1c(I)cc(/C=C2\N=C(C)OC2=O)cc1I 8744111 HLTLVEHCACLDOV-WDZFZDKYSA-N 483.043 3.611 0 40 JHAB CCCn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccncc1 8862013 ITYJLAXEMSPLKY-UHFFFAOYSA-N 454.947 3.715 0 40 JHAB O=C(NN1C[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2Cl)CC1=O)c1ccc(Cl)cc1 8927491 CADATGLKAFCQRC-GFCCVEGCSA-N 469.708 3.566 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12 8941477 CFNKSCQRKUYUAB-UHFFFAOYSA-N 474.995 3.685 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC(=O)c3cccn3C)n2CCc2ccccc2)cc1 8966258 JGEXVBZCLXYDKC-UHFFFAOYSA-N 475.574 3.584 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 9261012 ICCGMJGCOUJYKO-PVGUKEHMSA-N 485.514 3.960 0 40 JHAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 9283285 VCEIMPUCTJFLEG-MRXNPFEDSA-N 458.470 3.675 0 40 JHAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nnc(C3CCCCC3)s2)n1C 9289787 DJJGQSAAXVROKN-AWEZNQCLSA-N 485.639 3.936 0 40 JHAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc(C)n1Cc1ccccc1 9392031 QJQBYNMAFYSTAI-UHFFFAOYSA-N 460.581 3.924 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cccnc3Cl)ccc2Cl)C1 9396667 XMCZDLGHXKJCFB-ZDUSSCGKSA-N 486.377 3.605 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(F)c(Cl)c1 9467650 JDJGEKPCMHGHCT-UHFFFAOYSA-N 450.919 3.989 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)o2)c1 9493208 HCURTDPDLNDLLV-UHFFFAOYSA-N 486.619 3.987 0 40 JHAB Cc1nn(Cc2cc3c(cc2Br)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9494175 RKYSAJNFAOEPMS-UHFFFAOYSA-N 490.379 3.791 0 40 JHAB CCOc1cc(C(=O)N[C@@H](C)c2cc3ccccc3o2)ccc1OCC(=O)N1CCOCC1 9948778 NLIJDZMIWHEYTJ-KRWDZBQOSA-N 452.507 3.560 0 40 JHAB CC1(C)O[C@H]2O[C@@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O1 10001065 GVKXHENFQCEZRB-WSGIOKLISA-N 462.542 3.593 0 40 JHAB O=c1[nH]c(CSc2nnnn2C[C@H]2CCCO2)nc2scc(-c3ccc(Cl)cc3)c12 10028743 VASWEECADQUQQJ-CYBMUJFWSA-N 460.972 3.763 0 40 JHAB CSc1ccc(CN(C)C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 10042849 RHYNRLJNBHKTHD-UHFFFAOYSA-N 464.517 3.740 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)S/C(=C\c4ccc(F)cc4)C3=O)c2c1 10232916 JEVXRMIAACGAFK-JMIUGGIZSA-N 453.495 3.711 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)SCC(=O)Nc2ccc(F)cc2)sc(C)c1C 10472371 PKURIHJXBWDUAD-CQSZACIVSA-N 496.582 3.923 0 40 JHAB C[C@@H](OC(=O)c1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11116823 NLAZGSWJCNVEQE-CQSZACIVSA-N 468.934 3.838 0 40 JHAB O=C(CCCc1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 12592975 ZRVVNBPRCFELQE-UHFFFAOYSA-N 477.652 3.721 0 40 JHAB CC(C)(C)C(=O)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)CC1 12847527 ATRHOHPGBQXIDJ-ZWKOTPCHSA-N 463.504 3.874 0 40 JHAB CCOc1ccc(/C=C/C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1OC 12976944 GPKDCTJHGDKCSD-PKNBQFBNSA-N 457.958 3.543 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 13097738 QHAXBQZKELUZEN-DEOSSOPVSA-N 483.494 3.800 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCN2C(=O)CSc3ccccc32)c1 13164032 XQRVSRWSAIKZRF-UHFFFAOYSA-N 481.599 3.979 0 40 JHAB COc1ccc(CCNC(=O)CN(C(=O)c2ccc3c(c2)OCCO3)c2ccccc2C)cc1OC 13503384 ZPDQVNKBCMHFQK-UHFFFAOYSA-N 490.556 3.789 0 40 JHAB COc1ccc(NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC(C)=O)cc1 13749870 LBAAZTQVRWSICL-LFVJCYFKSA-N 480.542 3.887 0 40 JHAB CC(C)OCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135579 YHBYUTRITZSIFE-UHFFFAOYSA-N 497.455 3.614 0 40 JHAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2C)cc1 14200819 VMNSNACFWYWUTL-UHFFFAOYSA-N 480.634 3.702 0 40 JHAB Cc1nc(COc2ccccc2C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)no1 14779923 DLRDMAHTMAGYJK-UHFFFAOYSA-N 451.508 3.656 0 40 JHAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Oc2ccccc2)cc1 15086843 YODIYGMJVSEOJP-UHFFFAOYSA-N 467.547 3.550 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1C1CCCCC1 16020253 JBONLAHGEHZHAV-IMBSWCNGSA-N 486.547 3.603 0 40 JHAB CC[C@]1(C)NC(=O)N(CC(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)C1=O 16695641 LONNUVFEEWZDRZ-KRWDZBQOSA-N 474.395 3.796 0 40 JHAB Cn1c(SCC(=O)N(CCC(N)=O)c2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O 16768932 UNJJMBLYLHMQRN-UHFFFAOYSA-N 496.589 3.802 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19220744 MQODDYNRYCOWGH-QHCPKHFHSA-N 475.572 3.629 0 40 JHAB C[C@@H](C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 19976654 XLFSRYOCQDTWEF-GXTWGEPZSA-N 466.563 3.779 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(Br)cc2)ccc1OC 20025020 FITTVFSQELTLHP-ZDUSSCGKSA-N 455.374 3.637 0 40 JHAB O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 20106139 HOVFQCXYPDWZCI-UHFFFAOYSA-N 499.564 3.529 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 20456915 YFKNUKIJKWZOBH-UHFFFAOYSA-N 472.538 3.745 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 20459818 ZZXDJDIAFHSYHZ-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1 21016804 RSLYHTYMNIZBRX-UHFFFAOYSA-N 492.557 3.957 0 40 JHAB Cc1c(C)n(C[C@@H](O)CN2CCN(C[C@H](O)Cn3c(C)c(C)c4ccccc43)CC2)c2ccccc12 22454456 KQBYZIKLDOLXQZ-UIOOFZCWSA-N 488.676 3.869 0 40 JHAB O=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 22628403 HKIRKSVAEYCMJL-UHFFFAOYSA-N 486.616 3.571 0 40 JHAB Cc1c(C)n(C[C@@H](O)CN2CCN(C[C@@H](O)Cn3c(C)c(C)c4ccccc43)CC2)c2ccccc12 22916693 KQBYZIKLDOLXQZ-WMPKNSHKSA-N 488.676 3.869 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)C1CCOCC1 23271113 VLMPAHRCJNVBQU-UHFFFAOYSA-N 464.506 3.558 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 24787914 LVAOCXOMIWXHMS-LJQANCHMSA-N 497.569 3.697 0 40 JHAB COCCN(Cc1ccco1)C(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 25094095 XDLPHBORFMLEHQ-UHFFFAOYSA-N 462.612 3.589 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3nc(C)c(-c4nccn4C)s3)CC2=O)cc1Cl 25143656 FSOLQFHIRVWCEM-GFCCVEGCSA-N 475.958 3.514 0 40 JHAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCN(Cc5nc(N)c6ccccc6n5)CC4)cc3c2C1 25842450 GKCYRERVKWNYCR-QGZVFWFLSA-N 454.578 3.776 0 40 JHAB O=C(N[C@@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccccc1)c1ccccc1 27142134 CBLFNRFVBQSVAJ-RUZDIDTESA-N 485.540 3.764 0 40 JHAB O=C1CN(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc2N1 30965301 GYYXXGBEUIDCJQ-QFIPXVFZSA-N 467.529 3.728 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1C 32640063 LJCZMDQJSHUINN-TZIWHRDSSA-N 457.621 3.579 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 33688143 MZFCLBBBZDVJRM-UHFFFAOYSA-N 481.475 3.676 0 40 JHAB C[C@]1(OC(=O)c2ccccc2)C(=O)O[C@@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 34353049 KOELERLPRQKGLG-BCQCSXDESA-N 474.465 3.610 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCc1ccccc1Cl 34849364 QVRBYEGJXCZNCR-UHFFFAOYSA-N 457.379 3.863 0 40 JHAB COC(=O)c1ccccc1N/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21 38177853 DMZPHBYSRQDEOG-DEDYPNTBSA-N 456.454 3.838 0 40 JHAB COCc1nn2c(ncc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccccc1 40396450 ZOJZGNDSZJUEEK-QFIPXVFZSA-N 454.486 3.726 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21 44839624 IHUJIRXOMBCZHL-NRFANRHFSA-N 455.558 3.543 0 40 JHAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1ccccc1OC 49004099 NXQWOWWHAFZLKR-UHFFFAOYSA-N 482.587 3.677 0 40 JHAB CCOC(=O)c1sc(Nc2ccc(NC(=O)C[C@@H](NCc3ccco3)C(=O)O)cc2)nc1C 65090312 MSSUGDPGXHHXKW-QGZVFWFLSA-N 472.523 3.536 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cc(=O)c(OCc3ccccc3Cl)c[nH]2)CC1 71285374 JTFOZYDRDFNMIF-UHFFFAOYSA-N 453.926 3.578 0 40 JHAB COc1ccccc1C(=O)N[C@@H](C(=O)N[C@H](C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(C)C 95938938 ABBVEZQSMKWCLY-DBXWQHBBSA-N 461.603 3.601 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](c4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1 100830623 HWKMXZMWBMXBMP-HBFSDRIKSA-N 498.582 3.648 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)cc1Cl 101490548 AGIBLSXYXQNHBU-MRXNPFEDSA-N 498.830 3.622 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 205670132 ZDBRLEZFNJPPFP-CIAFOILYSA-N 498.557 3.929 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1 222767242 LGWDKRGKIOGYJF-UHFFFAOYSA-N 488.606 3.729 0 40 JHAB C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222946446 BVYXYLYCKZROSL-KRWDZBQOSA-N 458.580 3.718 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223668675 HYNQBOQUYRDNAZ-LEWJYISDSA-N 451.504 3.575 0 40 JHAB COc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 224507728 KCTKZSYADSJNLU-ZHZULCJRSA-N 452.532 3.861 0 40 JHAB CCCc1ccc(OCCNC(=O)CCCN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 224765074 HMZCGESFFGIZQQ-UHFFFAOYSA-N 462.612 3.698 0 40 JHAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224825073 DGQQEMZNIQXRQF-NRFANRHFSA-N 457.640 3.760 0 40 JHAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O 225451307 OHXSLFOEUUNRIC-YADHBBJMSA-N 469.636 3.894 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225717627 XVKYWPQZOGUGMK-JOCHJYFZSA-N 491.629 3.704 0 40 JHAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 225968025 JZUYAWXLMCPDLQ-UHFFFAOYSA-N 472.634 3.608 0 40 JHAB Cc1nc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)co1 257253928 KAXDXLWGSREHEO-DEOSSOPVSA-N 461.990 3.855 0 40 JHAB Cc1cc(C)nc(Nc2ccccc2C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)n1 257339344 ZBHPVODPXFENSY-HXUWFJFHSA-N 456.550 3.816 0 40 JHAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260823868 XJKDQLYTJKTHDM-OAQYLSRUSA-N 499.677 3.534 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccc(Cl)cc1)O2 260850841 RZTNAENYBQMURD-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)cc1Cl 408585546 ZKLJSBIMMJHSPD-UHFFFAOYSA-N 479.986 3.737 0 40 JHAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1F 408597430 ZIRIMDAZLMJDLX-UHFFFAOYSA-N 492.374 3.860 0 40 JHAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1 408616408 YUSSXPXBTHKLOP-JOCHJYFZSA-N 471.557 3.936 0 40 JHAB O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 408629676 GDNHCZSWRLWRSB-FMIVXFBMSA-N 461.587 3.959 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408654127 JPLFUKYIHSMOBD-CYBMUJFWSA-N 498.750 3.630 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3OC)CC2=O)cc1 408668129 UVGIJHKENPRZSF-LJQANCHMSA-N 482.533 3.577 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 408677693 QSGSGQAPQULAJR-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 409209496 BYDPYXVTJRSHRC-HMAPJEAMSA-N 469.522 3.561 0 40 JHAB CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 409211533 NTHUQAYYDTZIGV-LZYBPNLTSA-N 492.301 3.527 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)N1CCCC1 409384663 DZNAGRMUONHPDM-RZNTYIFUSA-N 453.303 3.759 0 40 JHAB Cc1noc(C)c1CN1CC[C@H]2CC(=O)N(CC3CC3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 1534604474 OIIPEXBOBOWKLN-FIXSFTCYSA-N 461.647 3.556 0 40 JHAB Cc1cc(-n2cc(C(=O)N3CCO[C@@H](C)C3)c3ccc(O[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1 1772820586 UTDAGOYVDYQGFI-HOTGVXAUSA-N 464.501 3.592 0 40 JHAB Cc1ccc(C(=O)NC(=S)NCc2cccc(CNC(=S)NC(=O)c3ccc(C)cc3)c2)cc1 2382214965 FZADWCGXRKEGEY-UHFFFAOYSA-N 490.654 3.912 0 40 JHAB Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 2092059 RIIWYKHSKNYUFP-GPXNEJASSA-N 470.573 3.535 0 40 JHAB biogenic CNC(=O)Nc1ccc(-n2nc(Br)c(Br)c2Br)cc1 2162967 JLGURDGLGLHWEE-UHFFFAOYSA-N 452.932 3.911 0 40 JHAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc(F)cc1F 2654260 QPMDPNLABAHFIK-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2c(C)cc(C)cc2C)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 2692732 LJFCNIGFXAKNFN-NHCUHLMSSA-N 471.648 3.942 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1OC 3145977 ATNCRZYTUPAPSG-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB CN1O[C@](CS(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@H]1c1ccccc1 5766452 CGKWLPJGXSSLEQ-GOTSBHOMSA-N 457.573 3.639 0 40 JHAB COc1cc([C@H]2c3c(cc(OC)c(OC)c3OC)C[C@H]3COC(=O)[C@H]23)cc(Br)c1O 8655145 BSKICLMHDWRWQY-IWEFOYFVSA-N 479.323 3.666 0 40 JHAB Cn1c(=O)c2c(nc(NCc3ccccc3Cl)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O 8934217 AFYRYTDROCXWAN-UHFFFAOYSA-N 477.874 3.766 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@@H](c1ccccc1O)OCC3 8990884 QVTBJZFZEPQONN-OAQYLSRUSA-N 472.328 3.838 0 40 JHAB CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1 9142240 OKLFKSSNGMKAGO-UHFFFAOYSA-N 466.592 3.618 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N1CCC(Cc2ccccc2)CC1 9209239 UJOZMGXKTKJHEZ-UHFFFAOYSA-N 473.664 3.830 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1 9245484 ODXIQZTUYZVYHP-UHFFFAOYSA-N 483.550 3.815 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nccs1 9262464 ZOQXMMIDIRNTDL-UHFFFAOYSA-N 450.977 3.628 0 40 JHAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCCCC[C@H]2c2ccc(OC)cc2)cc1 9450206 QIONITHPDBNNOU-JPYJTQIMSA-N 460.596 3.766 0 40 JHAB CC(=O)N1CCN(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)C[C@@H](C)C3)CC1 9508826 KHBWESBOHLPTNC-HWLQVLAGSA-N 487.556 3.798 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)c1 9533858 WYBJSVMPZDZIEP-CQSZACIVSA-N 481.530 3.590 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc(C(F)(F)F)c1 9546772 CVDTWBRPZFOGFT-UHFFFAOYSA-N 472.485 3.906 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1 9666221 LPDIZPUFCJFEON-CYBMUJFWSA-N 471.362 3.962 0 40 JHAB Cc1cccc(C)c1OCc1nnc(SCC(=O)NC[C@@H]2CCCO2)n1-c1ccccc1 9711880 LFBADMNJTQZWQY-FQEVSTJZSA-N 452.580 3.850 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCCCOc3ccc(Cl)cc3)o2)c1)N1CCOCC1 9795205 CYICCLLSQRFDHN-UHFFFAOYSA-N 496.010 3.972 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 9812348 QNJZPIKYMMLBIA-UHFFFAOYSA-N 460.943 3.940 0 40 JHAB COc1cc(NC(=O)C(C)C)c(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1OC 9922347 KUBCPWGYCKIQTH-LJQANCHMSA-N 454.523 3.649 0 40 JHAB Cc1[nH]c(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc1Cc1ccccc1 9946864 GBWCPHZTYSUAQX-CYBMUJFWSA-N 462.497 3.962 0 40 JHAB O=C(O[C@H](C(=O)Nc1cccc(Cl)c1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 9973139 ZAGFDFMQZFHFAL-VQTJNVASSA-N 467.861 3.814 0 40 JHAB CCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)cc1 10102063 LSRRSAJKEVKQJK-UHFFFAOYSA-N 459.550 3.584 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2 10186829 LAMVJESSYJZVBB-UHFFFAOYSA-N 468.622 3.514 0 40 JHAB COc1ccc(N(C(=O)c2snc(C(=O)NC3CCCC3)c2N)[C@@H](C)C(=O)NC2CCCC2)cc1 12472415 RLYUTYHHHAVSNE-HNNXBMFYSA-N 499.637 3.500 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 12484460 BGIIVYOKMQPSOG-ZDUSSCGKSA-N 484.405 3.805 0 40 JHAB O=c1c2c(-c3cccs3)csc2nc(CN2CCOCC2)n1C[C@@H]1COc2ccccc2O1 12613933 NGTMKRHRNWVZCL-MRXNPFEDSA-N 481.599 3.859 0 40 JHAB COc1ccc(-c2nnn(-c3nc(CN4CCCCC4)nc4sc(C)c(C)c34)n2)cc1OC 12755123 SAUZQRNUSHQZJC-UHFFFAOYSA-N 465.583 3.954 0 40 JHAB O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12772351 VSUOSDKIHRRDNE-IBGZPJMESA-N 489.557 3.748 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCC(c2ccccc2)c2ccccc2)cc1 12786662 UXHUSWZCWKUIEP-LJQANCHMSA-N 479.602 3.650 0 40 JHAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 12786946 UOHBSDHZNJHJBR-DEOSSOPVSA-N 453.445 3.554 0 40 JHAB CCCCN(C(=O)c1oc2ccc(OCC)cc2c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O 12853044 AUUWUANCUWTHDC-UHFFFAOYSA-N 456.543 3.819 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(F)c3n2C)cc1 13163065 YRFPOYCQJGQDNC-BZZOAKBMSA-N 469.563 3.941 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500616 CHMOWFAWFJVUMJ-HSZRJFAPSA-N 466.586 3.528 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 13584772 KGABKEKUTBMNMQ-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)c(Cl)c1O 13896707 ACUXPGYLFDWKKR-JYRVWZFOSA-N 451.729 3.977 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc(F)cc3F)CC2=O)cc1 13941728 KLRFZCMXAJCTKX-INIZCTEOSA-N 479.549 3.767 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)NCCc2ccc(Cl)cc2)cc1 15391100 PSFBILRBWLILFO-IBGZPJMESA-N 450.988 3.641 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C)cccc12 16676944 HFIZTTCLQFSZMS-HDICACEKSA-N 450.626 3.966 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 16691594 RVGXSBWIKPKFMY-SFHVURJKSA-N 487.622 3.941 0 40 JHAB CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1C 17180740 VESKTABPRSRCFM-UHFFFAOYSA-N 492.557 3.896 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1 18206299 QZZHTXQCKFXPHN-UHFFFAOYSA-N 461.584 3.994 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc(Br)c1 19818408 URACRKFWCAKZJA-PMACEKPBSA-N 486.366 3.951 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CCc4ccccn4)CC3)C2=O)cc1 19890296 VCDLMSXSJOXOJX-VWLOTQADSA-N 464.610 3.533 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20038890 WQLLQYVHPCNJMY-MHECFPHRSA-N 466.559 3.919 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)sc2c1CCCC2 20244833 KEEJYGWGTGFINI-UHFFFAOYSA-N 493.651 3.672 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(CCc3ccccc3)c(=O)c2n1 20981761 VUAXLSNUVNJXKA-UHFFFAOYSA-N 463.563 3.595 0 40 JHAB Cc1cc(O)c([C@H](c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698257 AMBFVCOGOQPWGC-SANMLTNESA-N 474.536 3.949 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22997773 SSXMNNDFENMRIZ-UHFFFAOYSA-N 475.517 3.715 0 40 JHAB O=C(NC[C@H]1CCCO1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 23074474 GJEWRMIPIUMKTB-HSZRJFAPSA-N 450.560 3.991 0 40 JHAB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccc(F)cc2)CC1 23224752 NRDLZQACDICIDL-UHFFFAOYSA-N 462.550 3.590 0 40 JHAB aggregator CN(Cc1ccc(-c2ccc(Br)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cn1 24001926 GZETUYXGDMVSFT-UHFFFAOYSA-N 492.395 3.761 0 40 JHAB COCCNC(=O)c1nn(-c2ccc(Br)cc2)c2c1Cc1cc(OC)c(OC)cc1-2 32070356 MRKGJOXXSFKOHA-UHFFFAOYSA-N 472.339 3.599 0 40 JHAB O=C(NCc1ccc2c(c1)OCCCO2)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccnc1 32616655 LVILWUPGPBNSRE-UHFFFAOYSA-N 487.965 3.997 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CCC(=O)c1cc(C)ccc1C 32721180 XUVWDONXDGAPLJ-UHFFFAOYSA-N 451.523 3.569 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C2=O)o1 33856713 QYMJMGFCZBHFKJ-YBFXNURJSA-N 480.448 3.886 0 40 JHAB COC(=O)CC1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)CC1 40157635 YSBJOEOUWQIFLG-UHFFFAOYSA-N 463.534 3.972 0 40 JHAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57640875 OTPUNYOKLNZLCX-RBBKRZOGSA-N 468.602 3.801 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)C[C@@H](C)O1 69326040 YHZZJWHWEQJDEJ-CALCHBBNSA-N 476.554 3.948 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2cccc3cccnc23)CC1)c1cc(F)ccc1Br 95353010 SRFWHYOVDHERIF-UHFFFAOYSA-N 499.384 3.601 0 40 JHAB COc1ccccc1NC(=O)/C=c1\s/c(=C/c2ccc(C)cc2)c(=O)n1Cc1ccc(F)cc1 96911283 JIVGCNNLTWEICM-NVSZQBTESA-N 474.557 3.662 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 101191584 DSHAQGUAJNATGI-SMIHKQSGSA-N 457.486 3.705 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccccc2)c1 148077948 HTLRAQNTABURNW-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB Cc1cccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3C)S(C)(=O)=O)n2)c1 222865176 JLUXWDOWQHQCIT-UHFFFAOYSA-N 456.568 3.558 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222985552 ZBWBOKZJMYTFBK-OAQYLSRUSA-N 473.639 3.566 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1)c1ccc2c(c1)CCCC2 223137530 CHRKEUITFQTJCN-HXUWFJFHSA-N 456.564 3.657 0 40 JHAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 223604856 BJYVPTVBFSSFHU-UHFFFAOYSA-N 468.579 3.982 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223807333 SJRGDVVPOOZZHD-BDTNDASRSA-N 488.028 3.705 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 223815543 FLOKTRAUKKZLGR-HSZRJFAPSA-N 460.546 3.945 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224151844 DTZRZXBRLFJVCC-DEOSSOPVSA-N 487.666 3.828 0 40 JHAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(CN4CCCC4)c3)c2)CC1 224628872 AYABHJDJZYKXRF-UHFFFAOYSA-N 455.624 3.633 0 40 JHAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(F)cc2F)S(C)(=O)=O)cc1 224813046 QLGJLZQRGVKCRQ-UHFFFAOYSA-N 454.539 3.659 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224823682 XSAYVTRAQIOSNX-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC(C)(Cc1ccccc1)NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224854247 MFKJXLPMEZLGGB-DEOSSOPVSA-N 464.587 3.922 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225065161 MCFXMIKSDHYUGN-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(C)c(Cl)c3)S(C)(=O)=O)ccc21 225115640 CVLWKYKXHDDNEC-CYBMUJFWSA-N 468.000 3.838 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)Cc1ccccc1Cl 225642584 ZJJOKXUEFJLXNC-UHFFFAOYSA-N 479.426 3.944 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 226044860 BQLZHVHEQQXRDU-UHFFFAOYSA-N 455.374 3.831 0 40 JHAB COc1ccc2c(c1)nnn2C(=O)COc1c(C)cc(Br)cc1Br 226359830 XDDGFKIXIHDRKQ-UHFFFAOYSA-N 455.106 3.993 0 40 JHAB Cc1ccc2nc(O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 253500520 SVGGPUVIQPXLAR-ZDXQCDESSA-N 480.613 3.793 0 40 JHAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1 257205787 BANUJMFUGVLDBZ-RUZDIDTESA-N 478.984 3.582 0 40 JHAB O=C(NCC(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1)c1cncc(O)c1 257230693 GDLSNLCWWMZGDJ-FQEVSTJZSA-N 454.914 3.503 0 40 JHAB O=C1NCCNC(=O)C2(C/C=C/COc3ccccc31)CCN(Cc1c[nH]c3ccccc13)CC2 257324444 WOSDZWFHWSSBIQ-AATRIKPKSA-N 472.589 3.635 0 40 JHAB CCc1nccn1CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257324650 WPPNDRHJTYDXFU-UGKGYDQZSA-N 473.017 3.798 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1Cl 408579443 NLFZUWFMOPTUMW-KRWDZBQOSA-N 481.936 3.928 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)CCc3ccccc3)C2)cc1Cl 408584171 MPZQHIVBSNTARZ-IEBWSBKVSA-N 465.015 3.887 0 40 JHAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1 408614772 HUBNQRQUXYPGQV-OAQYLSRUSA-N 457.530 3.682 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O 408639014 DUQNGNSONHXFNA-VZGVRVRRSA-N 474.557 3.875 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccccc1C(F)(F)F 408672026 YRWSHEUUOYHVDO-CALCHBBNSA-N 472.419 3.957 0 40 JHAB O=C(COC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1)c1ccc(Br)cc1 408736969 KIMHWYYNQQEBHA-QGZVFWFLSA-N 460.280 3.503 0 40 JHAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)c2ccc(Br)cc2)n1C 409328795 BAQFCQPVOXRAMR-UHFFFAOYSA-N 459.369 3.791 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409365758 OFPOYEWPMQROHW-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB COc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCn1cc(C)cn1 585270606 GQGCWANJMLGRHE-AREMUKBSSA-N 451.567 3.685 0 40 JHAB O=C(C[C@@]1(COc2ccccc2)CN(C(=O)Cc2ccccc2Cl)CCO1)N1CCCCC1 585285821 MRIURRKTJKLJFD-SANMLTNESA-N 470.997 3.962 0 40 JHAB O=C1CCCCN1CC1CCN(C(=O)c2cnn(-c3ncccc3Cl)c2C(F)F)CC1 622377713 UUIIYEFDIHAUFD-UHFFFAOYSA-N 451.905 3.723 0 40 JHAB Cn1nccc1CCC(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)NC2)CC1 643561897 JZHNEDBAUPOEFM-UHFFFAOYSA-N 466.626 3.663 0 40 JHAB CC(C)(C)CC(=O)NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1 1775963899 IQPLTAJSDYDXQC-HNNXBMFYSA-N 454.449 3.884 0 40 JHAB biogenic,in-vitro Cc1c(N2C(=O)CS(=O)(=O)[C@H]2c2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 1092294 ZXNJPDAZSLJRJH-SANMLTNESA-N 489.553 3.737 0 40 JHAB C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 1325555 RUEFKIOPTOIMOG-MRXNPFEDSA-N 466.600 3.967 0 40 JHAB O=C(Cc1ccccc1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1 1334870 RFUYPHMZZLGTNG-KRWDZBQOSA-N 497.386 3.818 0 40 JHAB Cc1c(CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2123557 HDCQVEWMGBTZJT-QFIPXVFZSA-N 498.576 3.728 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)COc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 3235018 MLBJQLXLVNBNDL-CQSZACIVSA-N 478.332 3.740 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccccc1Cl 3259977 WVNTZXQCEZRDGB-UHFFFAOYSA-N 458.923 3.614 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cccc(C)c1C 3288133 LLTMLEAIFJSXHO-UHFFFAOYSA-N 494.569 3.859 0 40 JHAB CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1 3314348 ONMSRERGCPDAHR-UHFFFAOYSA-N 460.606 3.649 0 40 JHAB O=c1nc2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2nc1Cc1ccc(Cl)cc1 3653406 CPOFIYCZRXLWBN-HAHDFKILSA-N 487.968 3.882 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 4157217 NIVFBFHACHPWMA-LPTDTENNSA-N 480.314 3.800 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1 6501096 MXXADCUCUASKJG-QFIPXVFZSA-N 482.535 3.879 0 40 JHAB COC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 8729424 YVMKNKIBTUAKFI-UHFFFAOYSA-N 454.504 3.806 0 40 JHAB Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4ccc5c(c4)OCCO5)c12)OC(C)(C)CC3 8791586 RNLYAHBTHNZRDT-UHFFFAOYSA-N 451.475 3.994 0 40 JHAB biogenic COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12 9033972 QXRZVJLYWYECTE-NRFANRHFSA-N 474.513 3.705 0 40 JHAB biogenic CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCCCC3)cc2)cc1 9220122 AIELRIPCIUDURD-UHFFFAOYSA-N 459.612 3.882 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cc(Cl)ccc1Cl 9283542 NOWXBYQPELITRG-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB CN(C)c1ccc([C@@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 9302991 BMCHSARPOKMTPF-DEOSSOPVSA-N 458.562 3.626 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCCc2c[nH]c3ccccc23)cc1 9416620 WVTQOQMXYHXDNO-UHFFFAOYSA-N 475.617 3.824 0 40 JHAB CCNC(=O)NC(=O)CSc1nnc(COc2ccc(OC)cc2)n1-c1ccc(C)c(Cl)c1 9507838 ZMWSREFYNFPYIR-UHFFFAOYSA-N 489.985 3.755 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1OC 9508213 QVKPRQLXAXFLBY-ZRDIBKRKSA-N 496.571 3.709 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1 9671298 RECLOBLCFXPJGB-OUKQBFOZSA-N 457.504 3.551 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1OC 9727924 QUUYJUMVCZAAAE-KRWDZBQOSA-N 467.595 3.930 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1 9737393 GTOBUPWWXJDRPQ-CYBMUJFWSA-N 483.575 3.555 0 40 JHAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 9882428 IDCFXNIEAGWQRK-INIZCTEOSA-N 450.564 3.945 0 40 JHAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)C(=O)NCc1ccccc1 9914197 VOLAMTWHDIZVCQ-DOTOQJQBSA-N 469.632 3.923 0 40 JHAB O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1 9958328 FYYCJPRHLUWEFM-UHFFFAOYSA-N 457.379 3.686 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc12 10058660 SAQHRLTXQHTQPN-UHFFFAOYSA-N 465.535 3.550 0 40 JHAB CCN1CCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)CC1 10217574 VHSAJEIVHKJNSL-UHFFFAOYSA-N 493.629 3.868 0 40 JHAB COc1ccc(C)c2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)nc12 10218638 UIGKAMUVVHKTHK-UHFFFAOYSA-N 487.647 3.824 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C1 12465856 MFXINWZTNXNBOE-GASCZTMLSA-N 484.651 3.698 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 12515657 MVTFVFKJKOERMK-INIZCTEOSA-N 483.546 3.554 0 40 JHAB CSc1ncc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)n1-c1ccccc1 12556642 IWGPUZLURSDUED-UHFFFAOYSA-N 451.487 3.601 0 40 JHAB CN(Cc1ccccc1Cl)C(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 12579359 BFGIVOXXFGETLV-UHFFFAOYSA-N 489.041 3.993 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12766949 RTGDAHDELPRASC-FQEVSTJZSA-N 464.397 3.533 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12769419 KIVYPVBXRNPBMQ-KROKWJMESA-N 487.666 3.863 0 40 JHAB O=S(=O)(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccc(Br)cc1 13009988 DEDIYPLRWBHCRH-UHFFFAOYSA-N 471.340 3.969 0 40 JHAB Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13039678 LVPJZWPQWGDONP-XNTDXEJSSA-N 456.564 3.755 0 40 JHAB Cc1ccc(Nc2nn(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c(=S)s2)cc1 13069635 PNIJZORXEHOHKL-UHFFFAOYSA-N 479.628 3.829 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502487 BRSIOOGXBIQQTN-VWLOTQADSA-N 475.524 3.992 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 13681306 KCMVVEJYWVYQDQ-UHFFFAOYSA-N 456.495 3.815 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccccc1)S(C)(=O)=O 13711464 ZPRYMOBFIAJIIV-HXUWFJFHSA-N 450.004 3.542 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715850 ZDPHCKIWUSMBHO-OAQYLSRUSA-N 461.559 3.635 0 40 JHAB O=C(c1cccc(OCc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14125069 XYLDWFAGICYHLS-UHFFFAOYSA-N 454.523 3.551 0 40 JHAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OCC(C)C)c2)CC1 14271692 JOQMTSWBGDIEOI-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB CCOC(=O)c1ccc(OC[C@H](O)Cn2c(CC(=O)NCc3ccccc3)nc3ccccc32)cc1 14290632 MVUNGPMDTSCACF-JOCHJYFZSA-N 487.556 3.512 0 40 JHAB COc1ccccc1C(c1c(O)c2ccccc2n(C)c1=O)c1c(O)c2ccccc2n(C)c1=O 15219042 NTCGBJQFSDUCMV-UHFFFAOYSA-N 468.509 3.990 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)N(C)C)cc2)cc1 15933597 QHMFMPDGFFEMJS-OAQYLSRUSA-N 457.552 3.512 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 16100962 IFWHPCOBRKCCID-UHFFFAOYSA-N 450.969 3.962 0 40 JHAB O=C1NC(=O)c2ccccc2/C1=C\Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 16720771 NLZJLHXQWKXFGX-LDADJPATSA-N 469.906 3.569 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4cccc(O)c4)nn32)cc1 17243631 AIUXRQFIYCNJSD-QFIPXVFZSA-N 454.490 3.982 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1 19972942 ZIZJQZBLUAUJRB-XMMPIXPASA-N 489.599 3.883 0 40 JHAB O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)C1(N2CCOCC2)CCCCC1 20207927 CHVKKYAYMBMPQF-NRFANRHFSA-N 455.986 3.857 0 40 JHAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccccc2)CC1 20229885 YBRWVLVVDXVCQY-GOSISDBHSA-N 494.592 3.507 0 40 JHAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)C1 20381014 WWWPJUHHWSOYCW-QGZVFWFLSA-N 482.558 3.618 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)cc1 22271554 JMBZIVMYYSCZGT-HSZRJFAPSA-N 454.548 3.622 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698269 MNKMBKBHRDFNQJ-XMMPIXPASA-N 465.550 3.676 0 40 JHAB Cc1cc(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c(C)n1C[C@@H]1CCCO1 22805123 CKEZMGKBHGPHBI-FQEVSTJZSA-N 452.624 3.894 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN(C)Cc2nc3ccsc3c(=O)[nH]2)cc1 24529186 IMLRDYVVHDPGCQ-UHFFFAOYSA-N 454.577 3.720 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 27567932 MXBMVYIDKNEORS-MHZLTWQESA-N 495.551 3.725 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl 34807432 QILYRKQWFPKNAP-UHFFFAOYSA-N 473.986 3.663 0 40 JHAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35518788 NQPGUDJSVYABHQ-UHFFFAOYSA-N 485.537 3.720 0 40 JHAB Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]n2)c(O)c1 38703998 OOBVWCHHHJDOOP-UHFFFAOYSA-N 492.561 3.859 0 40 JHAB O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(Cc2c(F)cccc2Cl)CC1 38831459 KGHTXLCTCGKERE-UHFFFAOYSA-N 459.993 3.840 0 40 JHAB O=C(Cn1cnc2nc(N3CCCC3)sc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F 45970555 KPTLEMCGYSCOIC-UHFFFAOYSA-N 457.865 3.764 0 40 JHAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 56896343 HFNRXJPDUOVCNH-QHCPKHFHSA-N 456.999 3.577 0 40 JHAB COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)c1 57292106 UGQBHISCUMOUCN-OAQYLSRUSA-N 472.589 3.947 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21 57427930 WYBNOQCCFDONCW-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB CC(=O)Nc1cccc(Nc2nnc(SCC3=NS(=O)(=O)c4ccccc4N3)s2)c1 58185501 LELBPBLYVCTPIY-UHFFFAOYSA-N 460.566 3.545 0 40 JHAB CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191477 XCDAQIQACHTNGS-UHFFFAOYSA-N 467.551 3.525 0 40 JHAB COc1cc([C@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc(Cl)cc2)c(OC)c2c1OCO2 96336011 WUZLSOXTZFEBAT-UWJYYQICSA-N 485.876 3.879 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(OC)ccc21 100821073 BHOIOXJKPBLAPW-VHXPQNKSSA-N 473.620 3.893 0 40 JHAB C[C@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2 102186516 SIWQYYPWNVUKEK-LSTDLKDCSA-N 483.030 3.612 0 40 JHAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccccc3C(N)=O)cc2)S(C)(=O)=O)c1 113964949 DQKDCRQIVIZQBF-UHFFFAOYSA-N 451.548 3.621 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222477967 IUUUYAMASTYOFX-KOSHJBKYSA-N 472.582 3.813 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222817009 RYQPEPDIGFXDQK-SFHVURJKSA-N 459.546 3.752 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O 223471890 DZKRTPGUUQZMJV-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 223653821 ZQWSMRMELJKKNK-FQEVSTJZSA-N 450.576 3.863 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223679964 LCMKQACUQSKPAL-UHFFFAOYSA-N 453.004 3.907 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223688877 FPSNQAJMJZMGTA-HSZRJFAPSA-N 487.666 3.526 0 40 JHAB Cc1ccccc1-c1noc(CNC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)n1 223711409 DPRHCKDWGPRDFT-UHFFFAOYSA-N 456.568 3.524 0 40 JHAB Cc1ccc2c(c1)[C@H](NC(=O)CCCN(c1ccc3c(c1)OCCO3)S(C)(=O)=O)CC(C)(C)O2 223744121 UDODUEZLXFOZSB-HXUWFJFHSA-N 488.606 3.731 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 224672997 GUTMYJGDNUGIHO-UHFFFAOYSA-N 474.579 3.618 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)c(C)c1 224679379 YFSOSYSISMDUQM-UHFFFAOYSA-N 483.428 3.807 0 40 JHAB COc1ccc(C)cc1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224765426 VJFGSGRCOYUIAF-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccs3)no2)cc1NC(=O)C(C)C 225080624 KINIEMRJVDNMLU-UHFFFAOYSA-N 466.610 3.935 0 40 JHAB O=C(NCc1nc(-c2ccccc2Cl)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225556139 KNAYUQPVFPXTCS-AWEZNQCLSA-N 495.388 3.761 0 40 JHAB O=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2cc3c(cc21)CCCC3 225826172 ZZRQRXDXQHVAEA-UHFFFAOYSA-N 469.559 3.525 0 40 JHAB 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 253407524 WNQOJADRYQERDA-VLXOOMSBSA-N 457.567 3.728 0 40 JHAB biogenic,in-vitro CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260832531 KJGKRCVADJPMPT-PBHICJAKSA-N 482.986 3.542 0 40 JHAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(OC)c(OC)c1 260905810 SJZNHJTTXQXJFR-FPOVZHCZSA-N 460.596 3.680 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408661012 NZDMKDURPWRFPQ-ATEVHTGXSA-N 494.547 3.677 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O[C@@H](C)CC)cc3)c2=O)=N1 409046994 LWIKLIKCIGMFCI-SJUUVBBGSA-N 476.598 3.976 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409106396 NBPDLBMYMBYWBP-UBXANZILSA-N 469.994 3.658 0 40 JHAB CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 409141976 KLPXFTSDQUQASM-MRXNPFEDSA-N 477.483 3.848 0 40 JHAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)CC[C@@H]2O)c1 585287616 POAFWQXEYFJSEB-WOHWVRMTSA-N 453.623 3.877 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCO[C@H](c4cccc(OC(F)(F)F)c4)C3)ccc2N1S(C)(=O)=O 622602739 FSLGLSJEWWQNKB-VLIAUNLRSA-N 484.496 3.510 0 40 JHAB COc1ccc(NC(=O)c2cnn3c2CN(C(=O)c2ccnc(C(F)(F)F)c2)CCC3)cc1 1565555971 LFOQBTXKKMLTTE-UHFFFAOYSA-N 459.428 3.604 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)C3CCOCC3)Cc3ccccc31)N2Cc1cccnc1 2037946941 RNTCDSGRBFGBMZ-FTJBHMTQSA-N 476.621 3.627 0 40 JHAB Cc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1C 926596 GLDCQHLOKSPLLN-UHFFFAOYSA-N 465.561 3.777 0 40 JHAB CCN(C(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 3361995 SBHZPCZOCQUGMB-DZSVRRGNSA-N 479.957 3.599 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1 3431462 ZWFBMJWZYWWWJJ-OAHLLOKOSA-N 485.949 3.670 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1OC 3486643 HMQNUJRDTGEOIU-UHFFFAOYSA-N 488.993 3.808 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccccc1 6488898 IFPOORAWUNWSTF-CURYZJDOSA-N 450.585 3.520 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@@H]1c1ccccc1OCC 8400341 UUTMFZORMGPCPZ-GOOXQAOHSA-N 492.597 3.596 0 40 JHAB CCOC(=O)c1nnsc1Sc1c(C(=O)OCC)nnn1-c1cccc(C(F)(F)F)c1 8694500 GECKVKWGGOQFKG-UHFFFAOYSA-N 473.458 3.642 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F)c1ccc(F)cc1 8810895 SQPVLOCEVIRESY-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB Cc1sc2nc([C@@H](C)OC(=O)CNC(=O)c3ccc(Cl)cc3Cl)[nH]c(=O)c2c1C 8824707 VKJUMZIHDRJACS-SECBINFHSA-N 454.335 3.942 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(COc2ccccc2Cl)n1C 8901749 UJKVISKXHZMAPJ-CQSZACIVSA-N 471.970 3.904 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 8962941 ZNCOMPGCWSYEKL-UHFFFAOYSA-N 472.467 3.755 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)cc1 9005507 KAFRVTFQNMLCFG-FQEVSTJZSA-N 450.969 3.537 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(C)c(C)n2C2CCCC2)C1=O 9155262 KPAOVDIFFPGJOC-HSZRJFAPSA-N 455.584 3.596 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3csc(-c4ccc(F)cc4)n3)cc2)C[C@H](C)O1 9223345 YQANZWUIUBGBKL-HOTGVXAUSA-N 489.594 3.928 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)CCCC2 9257082 ZENADEOYMGNYIX-SFHVURJKSA-N 484.618 3.615 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)nc2c1 9284823 NXIUYPNRHKRMGY-AWEZNQCLSA-N 483.575 3.501 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4C(F)(F)F)n3N)[nH]n2)cc1 9447954 QUDJRDOJLXTACN-UHFFFAOYSA-N 489.483 3.807 0 40 JHAB C[C@H](Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9492431 CAGSCMXFZZPBSI-FQEVSTJZSA-N 495.601 3.726 0 40 JHAB O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9512270 XUBFKLRYVMQUGZ-UHFFFAOYSA-N 491.613 3.684 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1 9517646 DLDDTZDTYLEORV-UHFFFAOYSA-N 451.483 3.862 0 40 JHAB COc1ccc(-c2nc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)sc2C)cc1 9544796 JBTGMRFXGQUFKC-UHFFFAOYSA-N 496.614 3.927 0 40 JHAB CCN(C(=O)CSc1nc(C)nc2sc(-c3ccccc3)cc12)[C@H]1CCS(=O)(=O)C1 9663302 QJSMBFCHVJXBOS-INIZCTEOSA-N 461.634 3.794 0 40 JHAB O=C(CSc1ncccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCO2 9712532 QKRSDHCVLBGLQB-UHFFFAOYSA-N 476.558 3.504 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(CCC(N)=O)n2CC(C)C)o1 9729775 FZZJGUDLJOVAHO-UHFFFAOYSA-N 467.555 3.658 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(C)c(Cl)c1 9761930 HJULMSMRICYWNH-UHFFFAOYSA-N 455.898 3.697 0 40 JHAB Cc1[nH]c2ccc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2c1C 9865320 UBGWFVWUHYXMOL-UHFFFAOYSA-N 461.953 3.946 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc(S(C)(=O)=O)cc3)c2C)cc1 9962233 XTJWNRJLRBTAMZ-UHFFFAOYSA-N 469.559 3.799 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1C 9974562 HKRSHHYUKBLPTF-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(Br)c1 10041098 MQZUFEZKTKQNRR-JTQLQIEISA-N 462.163 3.517 0 40 JHAB CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)cc1 10249670 KQBMKWPYTZQOLY-UHFFFAOYSA-N 486.359 3.802 0 40 JHAB COc1ccc(OCCNC(=O)[C@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)cc1 10291197 RIUVWBCMLQXGNG-GOSISDBHSA-N 475.394 3.500 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1ccccc1)c1ccccn1 10814316 ZUEGHYVIGVEPIG-HXUWFJFHSA-N 453.539 3.855 0 40 JHAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)c1 11695428 JKEDXIXFGLOAKA-UHFFFAOYSA-N 489.923 3.995 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)c(OC)c1 11918675 BJBKSOKTTNEKNO-KRWDZBQOSA-N 454.498 3.520 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(c4ccccc4)CCCC3)CC2)cc1 12101219 QTNIUJSENJWGNH-UHFFFAOYSA-N 456.608 3.724 0 40 JHAB COc1cccc(N2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)c1 12468319 HOCAVOQBUJJSBQ-IBGZPJMESA-N 467.875 3.822 0 40 JHAB COc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1Br 12763980 ICXRARNAFMIHDF-UHFFFAOYSA-N 471.355 3.774 0 40 JHAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12787978 UEMGLWVYQXBCOB-UHFFFAOYSA-N 456.395 3.642 0 40 JHAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCNC(=O)c1ccccc1 12821149 GSCPYKZQRBHZTC-LJQANCHMSA-N 450.366 3.684 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(C)[C@@H](C)c1ccc(-n2cncn2)cc1 12886347 QOLZJZDDZRDMDB-HNNXBMFYSA-N 475.334 3.812 0 40 JHAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 12906707 SEZFJPVAAWEJNO-UHFFFAOYSA-N 471.341 3.689 0 40 JHAB CCOc1ccc2nc(NC(=O)CCCN(C)S(=O)(=O)c3ccc(C(C)=O)cc3)sc2c1 12971655 QQNPKIVOXUDCQB-UHFFFAOYSA-N 475.592 3.937 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(F)cc2)cc1 12974223 PQAJHBHPOHPBQJ-JOCHJYFZSA-N 483.521 3.769 0 40 JHAB COc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc(Cl)c1OC 12995281 IXZKIVCYUMNETE-ZZXKWVIFSA-N 472.925 3.976 0 40 JHAB COc1ccccc1CN(C)[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13022237 FOVBIYMQPQAXRP-QGZVFWFLSA-N 480.030 3.982 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)cc1 13028733 GPGYQVUJSCBTIG-HXUWFJFHSA-N 476.562 3.861 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncnc3sccc23)cc1S(=O)(=O)N1CCCC1 13030024 PHZWZHZMOMKKII-UHFFFAOYSA-N 478.621 3.605 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 13072345 JRFSLWMTLMICMU-TZPNTHKFSA-N 457.571 3.819 0 40 JHAB C[C@H](Oc1ccccc1F)c1nn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=S)o1 13073128 RZTXJUTUXKKLBL-KRWDZBQOSA-N 492.598 3.590 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC[C@@H](C(N)=O)C2)cc1 13117613 WTEJSSCINYOOLW-ZEQKJWHPSA-N 470.573 3.723 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 13129011 CPRDVOROILGZKN-CQSZACIVSA-N 482.480 3.978 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2Cl)N2CCN(C(=O)c3ccco3)CC2)cc1 13505024 KCISAALNSHXCCO-QHCPKHFHSA-N 492.967 3.524 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc(COc3ccccc3)o1)CC2 13575548 BIHGFKCOKMFUJY-UHFFFAOYSA-N 451.475 3.618 0 40 JHAB biogenic CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccccc1)S(C)(=O)=O 13685818 HIKYGDGGXCZYBU-QHCPKHFHSA-N 465.575 3.800 0 40 JHAB C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14161719 AAWWEWHSEYZHQM-JOCHJYFZSA-N 475.332 3.526 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CC[C@@H]1Cc2ccccc2NC1=O 14167260 WCBWYUSCADHFRR-LJQANCHMSA-N 485.606 3.790 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)Cc3cccc4ccccc34)cc2)C1 14227984 SNPLIDPNHFZYBK-VQTJNVASSA-N 493.629 3.946 0 40 JHAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3-c3cccs3)c2)CC1 14704908 KXCDSWYLAUHYPR-UHFFFAOYSA-N 469.588 3.520 0 40 JHAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)c1 17011865 RYJLJWQHZAJQQO-UHFFFAOYSA-N 489.923 3.989 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 20104726 NORXWXBSDXILDD-UHFFFAOYSA-N 450.988 3.549 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)Oc2ccc(Cl)cc21 20108810 OGYXIRVGYJTUNP-NRFANRHFSA-N 491.997 3.568 0 40 JHAB Cc1cc(O)c([C@@H](c2ccncc2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1cccnc1 22698132 DXTKSVPWTLYHLJ-HHHXNRCGSA-N 485.563 3.751 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2C1=O 23425792 RQADABZYGREICT-UHFFFAOYSA-N 461.562 3.561 0 40 JHAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 23844687 CSIGVUPVOLPVDJ-HSZRJFAPSA-N 494.533 3.745 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 24610799 FJFDQBJBYWLCNS-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCOCC4)cc3)ccc2C)cc1 24643375 IGGWQLSBRLPKBI-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB Cc1nc(NC(=O)[C@H]2CC(=O)N(c3cccc(C(C)C)c3)C2)sc1-c1nnc(S)n1C 24839227 UGDSZZDWMJEGJC-AWEZNQCLSA-N 456.597 3.651 0 40 JHAB Cc1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(C)n1Cc1ccccc1 26114385 XVVQFEYXOYRKPM-UHFFFAOYSA-N 457.621 3.798 0 40 JHAB Cc1cc(C[C@H](O)CN2CCN(C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl 27530960 ZMUXPASZAVFSHP-LEWJYISDSA-N 467.437 3.571 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 32125398 PCXAETGGWUHACH-UHFFFAOYSA-N 475.014 3.780 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)o1 33766399 BHTSMYHEVLVDPT-MTJSOVHGSA-N 457.442 3.610 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 33793806 JIDAXGIQJQDRMA-UHFFFAOYSA-N 482.368 3.964 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C 35146126 YVSQAWGMPYQJCO-GFCCVEGCSA-N 477.949 3.838 0 40 JHAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2ccc(C)c(C)c2[nH]c1=O 35313574 RYNJOXBBOQGSHG-XMMPIXPASA-N 481.618 3.631 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 35351798 SDWYTGXTCBRCHP-YBFXNURJSA-N 471.487 3.572 0 40 JHAB COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)NC2CCCCC2)cc(OC)c1OC 35883335 UCELZEBVLHNMIP-ZOSUSCCZSA-N 460.615 3.829 0 40 JHAB biogenic Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 36360541 SCODVLPBNKOHCO-RUZDIDTESA-N 487.560 3.969 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 44901267 MIUQQZLIPPMFEI-INIZCTEOSA-N 477.424 3.969 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CN[C@H](Cc3ccc(OC)cc3)c3ccc(OC)cc3)nc2c1 49580997 JSLIBLWMSOFHLE-HSZRJFAPSA-N 473.529 3.801 0 40 JHAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1ccc2c(c1)CCC2 57491635 YLLPUKDXYFJGMY-UHFFFAOYSA-N 451.935 3.995 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1 57584884 INGPIWYTORUJFE-WIOPSUGQSA-N 472.593 3.922 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C[C@H]3CCCO3)cc2c1 57607438 USCJKJRIIUQROL-JOCHJYFZSA-N 450.587 3.818 0 40 JHAB COc1ccccc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)Cc1nnnn1C[C@@H]1CCCO1 57607727 BRBIHDUHIYGUIE-QFIPXVFZSA-N 488.592 3.521 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccc(C(=O)Nc3nccs3)n2)cc1C 57776518 KSXMXSLHDOABBO-SFHVURJKSA-N 458.565 3.633 0 40 JHAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3Br)C2=O)C2CC2)cc1 62628368 YZECHEKTGZVSHI-NFBKMPQASA-N 488.357 3.931 0 40 JHAB COc1ccc(OC)c(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1 89432778 DZYQPECNFVCKBW-XYOKQWHBSA-N 460.552 3.539 0 40 JHAB COc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 89466018 AVGGNZVRMNYAMP-XVNBXDOJSA-N 471.362 3.675 0 40 JHAB O=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1Sc1ccccc1 102128526 TXKCNZNZXSHQPR-RTBURBONSA-N 466.559 3.885 0 40 JHAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 105307248 OYHZJHCKEITKTN-UHFFFAOYSA-N 456.951 3.865 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)c1 139128362 FYZYINDMZIQBIZ-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218404602 SDXDJTYHBKOFND-UXHICEINSA-N 464.967 3.955 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223238661 AZGYWEZXLPMWME-QHCPKHFHSA-N 487.666 3.792 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)s2)cc1 223317103 XPFVMRQXLCJESA-UHFFFAOYSA-N 466.972 3.580 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223953393 XOFZGJYKJKUJEI-AWEZNQCLSA-N 469.365 3.943 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224099475 GVFDRNVCHZRXJK-MRXNPFEDSA-N 458.502 3.672 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(=O)N1CCCC1 224677099 IXIIXHZUPLBBKK-UHFFFAOYSA-N 499.633 3.677 0 40 JHAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 225426896 UFHWBYSORMXPQD-UHFFFAOYSA-N 456.568 3.557 0 40 JHAB Cc1cccc(CN(C(=O)COc2ccc(I)cc2)[C@@H](C)C(=O)NC(C)C)c1 225512554 POCOYOZKKSNNSV-KRWDZBQOSA-N 494.373 3.920 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4CC)nc(O)c32)cc1 253569870 MWTSLASUCLHMEY-MOPGFXCFSA-N 495.580 3.973 0 40 JHAB Cc1ccc2ncnc(NCCC(=O)N3CCC[C@@H]3c3nc(Cc4ccc(F)cc4)n[nH]3)c2c1 257262942 LNSFPVKVZSJNLT-OAQYLSRUSA-N 459.529 3.952 0 40 JHAB CN(C)C(=O)c1cnn2c([C@H]3CCCCN3C(=O)c3ccccc3CN3CCCCC3)ccnc12 257274641 NLYKORJAOWECKT-HSZRJFAPSA-N 474.609 3.784 0 40 JHAB Cc1cc(Nc2cc(C[C@H]3CCCN(C(=O)CN(C(=O)C4CC4)c4ccccc4)C3)nc(C)n2)[nH]n1 257278681 ODERESFWONLGGN-HXUWFJFHSA-N 487.608 3.784 0 40 JHAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 257305929 SSDATDHRDIAHKP-OAQYLSRUSA-N 471.406 3.860 0 40 JHAB O=C1CCC[C@H]2[C@@H](C[C@@H](c3ccc(F)cc3)N2C(=O)c2cccc(OCCN3CCCC3)c2)N1 257314366 UWQRFFBYUSNAGG-DSITVLBTSA-N 465.569 3.925 0 40 JHAB COc1ccc([C@H]2CN(C(=O)C3(C)CCN(C(=O)CCc4ccccc4)CC3)CCN2C)cc1 257343230 ZSADJQOGESDAFR-RUZDIDTESA-N 463.622 3.772 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H](C)c3ccccc3)Oc3ccccc32)cc1 260848801 QMBKGBRHIXVZKA-YADARESESA-N 450.560 3.871 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccco3)C2)cc1 260897712 KMSGGTPHECHTIE-IBGZPJMESA-N 481.574 3.557 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1NC(=O)c1ccc(Cl)cc1Cl 408555423 ATVHFJCLPBWLTJ-CYBMUJFWSA-N 459.351 3.712 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Br)cc2F)cc1Cl 408604182 LHMIWRCAOYXKRU-SNVBAGLBSA-N 479.755 3.946 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)Cc1ccc(Br)cc1 408604669 FHHWFAJCXVLXCT-UHFFFAOYSA-N 476.190 3.612 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C)c4C)cc3)C(=O)[C@@H]21 408666728 ROLRDYHEGWZNAO-GONLTWLXSA-N 458.514 3.801 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccccc2OC)cc1 409028708 QRCATJHBGVMLOW-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB Nc1nc(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)cs1 643571423 LXUPNPUFLRYGQI-IBGZPJMESA-N 498.649 3.832 0 40 JHAB O=C(c1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 1378072 GMZJZHVGHVCTQW-IBGZPJMESA-N 454.910 3.774 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(F)cc1 2185274 KYUWEIFXDIHPFJ-LJJBLSSYSA-N 480.561 3.725 0 40 JHAB O=C1CN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c2ccccc2N1 3286644 WDTASICICNUXLV-UHFFFAOYSA-N 458.499 3.743 0 40 JHAB COc1ccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)cn1 6094914 CFWAEYOZHBPIBJ-UHFFFAOYSA-N 468.373 3.526 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)Nc1ccc(F)cc1)OCO3 6445581 MXLAGMUTBYVMLI-GOSISDBHSA-N 455.511 3.774 0 40 JHAB CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3c(sc2n1)CN(C(=O)OCC)CC3 8453261 BCXKLHKGTAYNPT-UHFFFAOYSA-N 499.636 3.516 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCCCCC2)cc1 8617133 CZKDVKGWJHZGSE-DEOSSOPVSA-N 474.565 3.546 0 40 JHAB Clc1ccc(-c2nc(N3CCOCC3)ncc2-c2nnnn2-c2ccccc2)cc1Cl 8702070 HYDHIBYJFLIBRE-UHFFFAOYSA-N 454.321 3.930 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 8774630 LSHFWFJBOTVSHG-UHFFFAOYSA-N 473.529 3.742 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(C)c(C)cc4o3)cc2)n1 8845860 RWQJMHITYBEBKH-UHFFFAOYSA-N 478.530 3.870 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)n1 9126457 KWUNXUCHDUKASL-HXUWFJFHSA-N 455.547 3.659 0 40 JHAB C[C@@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 9640552 CRKICZOLWZGARQ-UTKZUKDTSA-N 464.591 3.990 0 40 JHAB O=C(NCCc1ccc(OC(F)F)cc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9703921 POFJJHOLAQGUJL-UHFFFAOYSA-N 463.506 3.742 0 40 JHAB Cc1cc(-c2ccccc2)nc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n1 9728195 HEFWOASDIFZLFQ-HXUWFJFHSA-N 459.637 3.893 0 40 JHAB Cc1ccc2c(c1)[C@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N2CC(=O)NCCc1ccccc1 9752911 VQBOEJZJLXYAIJ-MHZLTWQESA-N 489.572 3.772 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21 9787657 ROMDXDQTHXHJBY-QGZVFWFLSA-N 471.579 3.508 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9789000 QIBNTJJXHWWHEU-QGZVFWFLSA-N 475.471 3.827 0 40 JHAB O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1I 9829236 CRDNWDXSQVYWTR-UHFFFAOYSA-N 466.256 3.546 0 40 JHAB Cc1nc(-c2cccs2)sc1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 9853703 OGEJACWSJWIJJM-UHFFFAOYSA-N 453.636 3.825 0 40 JHAB Cc1ccc(N(CCC(=O)N2CCN(C(=O)c3cccs3)CC2)S(=O)(=O)c2ccccc2)cc1 10213447 GVRVWMBIUJOCIU-UHFFFAOYSA-N 497.642 3.627 0 40 JHAB COc1ccc(C(=O)N2CCC(OCc3ccccc3)CC2)cc1S(=O)(=O)NC1CCCC1 10409170 JXWAXDJDEFSTGM-UHFFFAOYSA-N 472.607 3.738 0 40 JHAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1cccs1 10680113 MGIQMEHBURNBRE-UHFFFAOYSA-N 488.962 3.552 0 40 JHAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NCc1ccc(CS(N)(=O)=O)cc1 10707181 MLSFKXPTFDTSRL-UHFFFAOYSA-N 474.380 3.538 0 40 JHAB CC(C)COc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 11914004 DFHPCCQXDIZSTI-INIZCTEOSA-N 470.385 3.906 0 40 JHAB COC(=O)c1cc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)cc(C(=O)OC)c1 12259845 LXYPRSDABNXSOV-SFHVURJKSA-N 468.487 3.671 0 40 JHAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487298 OVYZDENZOABLEZ-AREMUKBSSA-N 499.523 3.896 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@@H]1Cc2ccccc2O1 12541785 HTYXWMZVGLRNQA-QHCPKHFHSA-N 466.515 3.591 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2)C1 12600495 FEEQJDURAGLTEG-FBJFPDEVSA-N 488.650 3.595 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 12904727 OKUCZZIHANWOJO-XMMPIXPASA-N 466.538 3.609 0 40 JHAB O=C(Nc1ccnn1Cc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12913985 TZEJDRNQKULTTH-UHFFFAOYSA-N 476.961 3.763 0 40 JHAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12920815 MUYOPMGMISCWKR-UHFFFAOYSA-N 493.354 3.995 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)C1 12943045 PAUZILGVNQQELH-KRWDZBQOSA-N 464.971 3.580 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 13068473 RLVFPQKOJBSBQC-HXUWFJFHSA-N 460.983 3.862 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccco2)cc1 13096969 AAOKIDXTGRRWLC-UHFFFAOYSA-N 460.939 3.643 0 40 JHAB C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cccc2ccccc12 13112729 ALNJOZQWHODERI-AWEZNQCLSA-N 458.345 3.870 0 40 JHAB COc1ccc(C2=NN(C(=O)COC(=O)Cc3ccc4c(c3)OCCO4)[C@H](c3ccco3)C2)cc1 13149184 GQUYUGJFVYXJIF-NRFANRHFSA-N 476.485 3.523 0 40 JHAB COc1cc(CNC(=O)CSc2nc3ccccc3c3nc(C)nn23)ccc1OC(F)F 13230208 FPQJGAWUPUZXKI-UHFFFAOYSA-N 459.478 3.604 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13498555 MAOKXZBXUPXDCT-QHCPKHFHSA-N 494.621 3.847 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1 13501595 ZGQIVCWNRQKBLR-QHCPKHFHSA-N 498.580 3.534 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 13501793 GOUMZPLOSAYOQF-NQIIRXRSSA-N 490.601 3.665 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1Cl 13567155 PUGZDIHVJJHNOL-NSHDSACASA-N 450.977 3.534 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2C)cc1 13679664 YDTJDVSXKTZVDT-UHFFFAOYSA-N 464.547 3.547 0 40 JHAB O=c1/c(=C\c2ccccc2OCCOCCOc2ccccc2)sc2nc3ccccc3n12 13895406 NNJLMDLBNHLLIL-HKOYGPOVSA-N 458.539 3.931 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1 14157357 DEDLDTBSGMZCMJ-LBNVMWSVSA-N 469.541 3.684 0 40 JHAB C[C@@H](NCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1 14183664 OGLKKOORJUTMCZ-WZONZLPQSA-N 450.560 3.908 0 40 JHAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)N3CCC(O)CC3)c2)cc1 14229860 XBIGHWRLCYNETB-UHFFFAOYSA-N 480.586 3.688 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 16012676 WYVDJKTXZNTTHU-WYNJNVBPSA-N 451.526 3.888 0 40 JHAB CCc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nnc2-c2ccncc2)cc1 16046580 IKZPSCJPFTXHRI-UHFFFAOYSA-N 464.576 3.783 0 40 JHAB O=C(c1cccc(Br)c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 18005571 ZOWLYGWPNHSGKW-UHFFFAOYSA-N 487.423 3.584 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19221918 ZZMMSHHSVWVERS-SANMLTNESA-N 483.620 3.845 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1C 20008580 RSJQFVOPJUTXDU-XXBNENTESA-N 452.576 3.771 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20024188 NOACQPDVGDLXNM-OAHLLOKOSA-N 453.402 3.947 0 40 JHAB CC(=O)N(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(C(=O)O)c1 20096167 XQZFMJNHUWOBMV-XIGIHCPSSA-N 466.493 3.587 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463311 HYQSBSMERCWXHX-SFTDATJTSA-N 471.548 3.730 0 40 JHAB biogenic,in-vitro Cn1c(CN2CCN(C(=O)C3CCCCC3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 20623738 SIMUTOOHNZOPQB-UHFFFAOYSA-N 489.620 3.815 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2cccc(OC)c2)cc1 21176502 PHMOBENQTVPPBI-DEOSSOPVSA-N 475.545 3.578 0 40 JHAB O=C(NCCc1ccccn1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 21775243 AZIHKSSQUGCNCO-UHFFFAOYSA-N 460.353 3.617 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1 22253191 MTORRFVFOVTSLI-UHFFFAOYSA-N 464.437 3.900 0 40 JHAB COc1cc(N2C[C@H](C(=O)N(Cc3c(C)noc3C)c3ccccc3)CC2=O)cc(OC)c1OC 23113278 BRXFWWQUUAIQAV-GOSISDBHSA-N 479.533 3.904 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1nnsc1Cl 23277169 WETXFQRLKWQIIL-UHFFFAOYSA-N 457.895 3.743 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1 24595785 HAEOBBNIHJNHII-UHFFFAOYSA-N 453.546 3.698 0 40 JHAB Cc1cc2oc(=O)cc(CNc3cccc(S(=O)(=O)N4CCOCC4)c3)c2cc1C(C)C 24757642 ATGPGBJDQZZHNN-UHFFFAOYSA-N 456.564 3.858 0 40 JHAB CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)N(C)C)cc1 24838781 DRZYMEJVLCKGRA-HSZRJFAPSA-N 496.048 3.861 0 40 JHAB Cc1noc(C)c1CSc1ncccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1 26214331 HNOBSEQGWVLMPD-UHFFFAOYSA-N 454.527 3.716 0 40 JHAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(F)ccc2Br)CC1 31778545 ICTJZQMGCUFQHE-SFHVURJKSA-N 469.738 3.914 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H]2CCCc3ccccc32)c1 32759058 LDPHCPQVCMTPFW-QFIPXVFZSA-N 471.623 3.612 0 40 JHAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 32900775 UYUKDYSLSOXJOX-QGZVFWFLSA-N 456.564 3.629 0 40 JHAB Cc1nn(Cc2ccccc2)c2sc(C(=O)Nc3nc(CN4CCOCC4)cs3)cc12 32978501 SFIOUBFLMZHECG-UHFFFAOYSA-N 453.593 3.996 0 40 JHAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1ncnc2sc(C)c(C)c12 32991067 GILBVNKBKYBYDO-KRWDZBQOSA-N 454.577 3.782 0 40 JHAB COc1cc2nc(CN(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[nH]c(=O)c2cc1OC 34859795 ZEUJSLFEHCMCDN-UHFFFAOYSA-N 484.862 3.683 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)o2)cc1 35268847 AUXGSJFKDYSRTL-UHFFFAOYSA-N 460.578 3.982 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCCN2Cc2ccccc2)c1 40158594 KAIDZZOVLMITDB-JOCHJYFZSA-N 481.574 3.805 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c4ccccc43)n2)cc1 49002808 ZHDUAPZXKKEIEQ-UHFFFAOYSA-N 454.486 3.876 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1OC 57487149 CVKZOFCOFAJNMW-UHFFFAOYSA-N 462.462 3.632 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2cc(C)ccc2C)CC1 61935737 BDWXIHWOFHLTLI-UHFFFAOYSA-N 464.566 3.731 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 64985410 NTVZSAJONXWTQK-OAQYLSRUSA-N 486.933 3.722 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(C)c2C)c(=O)c2sccc21 67218392 RZRSTSOCAFXKMG-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1F 67218959 WXMRHETZPXUQHF-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(c2ccccc2F)CC1)N1CCOCC1 67288079 ACNOPIQSARBGRR-UHFFFAOYSA-N 454.933 3.826 0 40 JHAB O=C(Nc1ccc2nc(CN3CCOCC3)[nH]c2c1)c1ccc(CNC(=O)c2cccs2)cc1 72273208 WLYOCOMKCBAAHW-UHFFFAOYSA-N 475.574 3.639 0 40 JHAB O=C(c1ccc(F)cc1)c1ccc(N2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1 100172583 SYLJVRQTTHKILF-RUZDIDTESA-N 471.532 3.506 0 40 JHAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2CN2CCOCC2)c1 223136359 SWFDIYJKZWFYIQ-UQQQWYQISA-N 459.546 3.508 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223158390 DAIDQRXGAXGNFS-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223271487 PSBFEAPALDFGHS-FQEVSTJZSA-N 469.365 3.943 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccccc2OC)S(C)(=O)=O)cc1Cl 223340933 SNMQKJIUJOIORG-HNNXBMFYSA-N 454.976 3.781 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223622838 VGBCZQNJNPWEBI-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(F)cc2)cc1OC 223846605 XICLLZJVLGQYRJ-GOSISDBHSA-N 486.565 3.958 0 40 JHAB COc1ccccc1OCCNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 224327570 STKBKEVBRAYGKB-UHFFFAOYSA-N 478.636 3.791 0 40 JHAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224400326 YJLJQRVAMZAJJK-QHCPKHFHSA-N 474.623 3.831 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)c1 225023579 LUKGOQWTRVFORW-UHFFFAOYSA-N 467.572 3.742 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225173591 VNDCWQKVMQACDZ-QHCPKHFHSA-N 487.666 3.657 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCC3)ccc21 225730386 SMRGRFZFHSPLBO-UHFFFAOYSA-N 459.593 3.900 0 40 JHAB COc1cccc(N(CCCC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 225857871 UFNMQQBLMRHAAQ-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1C 226060099 JLXOWHMEJVTPIB-HNNXBMFYSA-N 481.412 3.755 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 229623146 GIBITXFXFSWMPN-KIHHCIJBSA-N 469.472 3.596 0 40 JHAB CCc1nc(NC(=O)CN2C[C@@H]3CCCCN(C(=O)c4cccc(OC)c4OC)[C@@H]3C2)sc1C 257251052 JPFBMCKXFVCOIH-FXAWDEMLSA-N 486.638 3.596 0 40 JHAB COc1cccc(C(=O)N2CCC([C@H]3CCCCN3C(=O)c3ccc(-n4cccn4)nc3)CC2)c1 257284783 PEGQHJZUYRKHBK-XMMPIXPASA-N 473.577 3.823 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 260845705 WKIXEMBTNOUIIX-GFCCVEGCSA-N 464.893 3.838 0 40 JHAB O=C(Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21)NCc1c(F)cccc1Cl 408569558 JNHYGMWQMASSFQ-UHFFFAOYSA-N 455.917 3.945 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)c1 408646127 VONZGUYASZRRKT-HPVGEICNSA-N 496.563 3.819 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC(C)=CC[C@H]3C2=O)cc1 408650284 MESMTVRRAXZHMN-QUCCMNQESA-N 466.921 3.930 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1 408659406 JMCKMOLLLLHCSF-NPFVIJTESA-N 492.528 3.584 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 409115954 KALGXGRYFODKEU-UHFFFAOYSA-N 471.000 3.862 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OC 409213863 UZDGZDBLLASKDC-MTJSOVHGSA-N 498.557 3.929 0 40 JHAB Cc1nc(NC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)sc1Cc1cccc(F)c1 521635143 XFLUIHBNOSPZRZ-QFIPXVFZSA-N 478.549 3.596 0 40 JHAB COc1cc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCn1cnnc1 585272651 VDOPVIXODGTQIH-UHFFFAOYSA-N 487.000 3.733 0 40 JHAB O=C(c1cc(-c2ccc(F)cc2)on1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554656 HRRCLXKUIDOZFT-MHZLTWQESA-N 493.535 3.614 0 40 JHAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 633754 JNIASVBBJIIZMX-UHFFFAOYSA-N 465.623 3.935 0 40 JHAB CC1=NN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)[C@](O)(C(F)(F)F)C1 648807 IXBONFUZSBFCIX-QGZVFWFLSA-N 457.334 3.888 0 40 JHAB in-vitro Cc1cccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c12 913649 OFHFRCHGYKUKHW-LJQANCHMSA-N 491.407 3.969 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4F)CC3)cc21 1292246 IQRIDGFPYRSRED-UHFFFAOYSA-N 472.517 3.517 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCc3cnc(Cl)s3)cc2)cc1OC 1402042 RFRCCHJCZILBRD-UHFFFAOYSA-N 468.984 3.914 0 40 JHAB COC(=O)[C@@H](C)Sc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2274359 BXOZSYLWNUTXKH-CJNGLKHVSA-N 484.603 3.846 0 40 JHAB CCn1cc(Br)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCCCC4)n1 2780261 DZWNYYRQWBDAAH-UHFFFAOYSA-N 464.389 3.788 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 3219207 YKFBOIGYRXNXEX-UHFFFAOYSA-N 498.401 3.770 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1OC 3223732 XUGWCRDGAOFGBL-UHFFFAOYSA-N 473.576 3.864 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CC[C@@H](C)C2 3292988 YPJNACNFZAZWSW-CQSZACIVSA-N 455.536 3.581 0 40 JHAB Cc1cc(C)n2c(SCC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)nnc2n1 3347260 SZMWDVGJKCTJOH-KRWDZBQOSA-N 460.563 3.963 0 40 JHAB O=S(=O)(c1ccc(Sc2nnc3ccccn23)nc1)N1CCC(Cc2ccccc2)CC1 3449830 NCWNTJWXLACPBA-UHFFFAOYSA-N 465.604 3.919 0 40 JHAB Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)sc21 4310129 WMGRAKYYFCCJHG-UHFFFAOYSA-N 480.615 3.851 0 40 JHAB Cc1ccc(N(C(=O)c2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccccc2F)cc1 4422725 SZGSFRZQXKBMPS-XZOQPEGZSA-N 485.508 3.943 0 40 JHAB COc1cc2c(cc1OC)[C@@H]1C[C@](O)(c3nccc4cc(OC)c(OC)cc34)CCN1CC2 5373830 SZYNDAOHCHSDSO-FNZWTVRRSA-N 450.535 3.850 0 40 JHAB COc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1 8850517 GKSBQYUPNOLQMD-UHFFFAOYSA-N 498.630 3.742 0 40 JHAB CCC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 8852756 JHPQHJRYLRDBGV-NYHFZMIOSA-N 465.333 3.793 0 40 JHAB COc1ccc(CNC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1OC 9051087 AUPUTBASJANUHI-UHFFFAOYSA-N 455.561 3.829 0 40 JHAB CCn1nc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c2ccccc2c1=O 9220051 SLGCTAXWDCIWOX-UHFFFAOYSA-N 466.494 3.609 0 40 JHAB COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@]12C(=O)N(Cc1ccc(Cl)cc1Cl)c1ccccc12 9307855 PAAZYHIHIMNVNC-QHCPKHFHSA-N 485.327 3.594 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 9496234 OCTQXRULGFYFQQ-OAHLLOKOSA-N 480.011 3.679 0 40 JHAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9500947 MQMYYOPPCYKSJC-OAHLLOKOSA-N 498.074 3.952 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C)n2C)cc1OC 9532857 NHPARDYKYOVKIF-INIZCTEOSA-N 457.581 3.672 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)c(Cl)c2)n1C 9699098 CTDSVBRBEHHXIV-CXAGYDPISA-N 484.453 3.881 0 40 JHAB C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-c2ccccc2)cc1 9797165 KXNBAQPKYCILEM-GOSISDBHSA-N 470.616 3.856 0 40 JHAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9847335 SFEHGIFJNAXQDL-UHFFFAOYSA-N 498.649 3.550 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCC[C@@H](C(F)(F)F)C3)cc2)cc1 10287312 BLJDZIITPSFKEK-QGZVFWFLSA-N 470.513 4.000 0 40 JHAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Br)o2)[nH]c(=O)c1C 11854987 TYDLOUWSMDJUGE-UHFFFAOYSA-N 460.313 3.909 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)c2)C[C@@H](C)O1 12530201 GNRIMVVZRXZFGM-GASCZTMLSA-N 475.567 3.999 0 40 JHAB Cc1cc(NC(=O)CNc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)ccc1Br 12550219 BYXSRUIASXJYRQ-IYBDPMFKSA-N 496.427 3.606 0 40 JHAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 12906740 AZQVLVIHBFPNHC-UHFFFAOYSA-N 467.469 3.747 0 40 JHAB O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NCC(=O)Nc1ccccc1Br 12937880 KWDCSMJLDAGVGT-OAHLLOKOSA-N 468.760 3.660 0 40 JHAB O=C(CN1CCC[C@@H](C(=O)Nc2ccccc2)C1)Nc1cccc(I)c1 12975601 RPHHJPMAKZLQHB-OAHLLOKOSA-N 463.319 3.580 0 40 JHAB COc1ccccc1-n1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nc2cc(Cl)ccc2c1=O 12988180 BPEUOIDSXGYMCX-GOEBONIOSA-N 473.982 3.824 0 40 JHAB COc1ccc([C@@H](Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)NCCC(C)C)cc1OC 13028261 WNIYJILJVFTLQH-XMMPIXPASA-N 489.638 3.804 0 40 JHAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc12 13029206 UWWJBRCQTBCIMC-DEOSSOPVSA-N 477.521 3.706 0 40 JHAB CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030854 QPQWLLIQZQDSOG-HHHXNRCGSA-N 498.587 3.966 0 40 JHAB CN(c1ccccc1)c1ccc(CNCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 13112550 YZOGPDTUPXVKDC-UHFFFAOYSA-N 451.592 3.765 0 40 JHAB Cc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1Cc1ccccc1 13479661 JVVZJNLQRRHXRE-UHFFFAOYSA-N 498.612 3.688 0 40 JHAB Cc1cc(C)c2cc(CN(CCO)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 13499082 QFMFRCGYQQMTHK-RUZDIDTESA-N 474.609 3.566 0 40 JHAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 13671075 NQDFBSSAORUXRT-UHFFFAOYSA-N 450.944 3.800 0 40 JHAB O=C(NCc1ccco1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 13774929 JSWOCPQBNJCDSJ-VCHYOVAHSA-N 469.291 3.858 0 40 JHAB C[C@@H]1CN(Cc2csc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)C[C@@H](C)O1 14122066 MXXNJDKZSKLARK-IAGOWNOFSA-N 475.574 3.704 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(F)cc1 14400799 CTEREHQMVHFNAL-UHFFFAOYSA-N 461.559 3.637 0 40 JHAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Oc1ccc(Cl)c(Cl)c1 15512392 WLJPHXDEYFRFJV-UHFFFAOYSA-N 485.345 3.682 0 40 JHAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 16487970 RQPQYMCPSDCOAK-UHFFFAOYSA-N 488.698 3.919 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)C(C)(C)C)[C@@H]3C2=O)cc1 18143076 YMNZTAGASHLJEL-AFXVXQJMSA-N 458.514 3.743 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 18421961 MHPJTGONYFOIRU-QFIPXVFZSA-N 456.498 3.693 0 40 JHAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1C 19234243 BNUYWWRNXDWPPJ-DEOSSOPVSA-N 472.593 3.555 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3csc(-c4cccs4)n3)ccc21 19269552 PSPSZKQUKFXTDO-UHFFFAOYSA-N 462.574 3.624 0 40 JHAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1ccc(N2CCCC2)cc1 19536126 OTPDQNSQRWJEHG-UHFFFAOYSA-N 450.461 3.694 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)ccc2N1S(C)(=O)=O 20005081 JMDGFBTULXHGOC-QAPCUYQASA-N 471.604 3.833 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 20110760 KWMAXWDSBJMVPR-RUZDIDTESA-N 468.575 3.684 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 22231229 AILQJWBLEIVCPG-UHFFFAOYSA-N 467.547 3.629 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@@H](C)c1ccc(OC)cc1 22249080 BLJOBWJSORXFSG-HNNXBMFYSA-N 454.976 3.635 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1 22276943 NQEBHRYULRAZNH-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)N2CCOCC2)cc1 22385680 BBNNOKUGHSAPGH-DEOSSOPVSA-N 465.598 3.948 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)n2)s1 22699333 LISIEOYURFWREU-OAHLLOKOSA-N 463.606 3.890 0 40 JHAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 23257271 MSPLITAAJAVEPC-MUUNZHRXSA-N 472.589 3.781 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nnc(NC(=O)C[C@@H]3C=CCC3)s2)c(=O)n(-c2ccccc2)n1C 23325150 DNOKVAOSYRJQDZ-JKSUJKDBSA-N 498.634 3.750 0 40 JHAB Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cnn1-c1ccc(C(F)(F)F)cn1 23679263 WIZOQQDMBSOJFT-UHFFFAOYSA-N 456.428 3.645 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1)c1nc(N)nc(N(C)C)n1 24983866 OEDUOKXBTGFWGI-HNNXBMFYSA-N 451.600 3.974 0 40 JHAB COC(=O)c1cccc2c1CCCN2C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 25191077 LRNRDRKGEPQXMU-UHFFFAOYSA-N 451.548 3.872 0 40 JHAB O=C(Nc1ccnn1C1CCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 32983074 GDMXDSJFCZYJBP-UHFFFAOYSA-N 487.445 3.862 0 40 JHAB CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 33326562 CFJDVIUQWDGBLM-IBGZPJMESA-N 453.582 3.943 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 40478466 JMGFRNSIBYEXBR-UHFFFAOYSA-N 478.346 3.921 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cccc(C)c4)cc3)CC2)cc1 40717673 OBKQZIHWDFQEOT-UHFFFAOYSA-N 459.546 3.984 0 40 JHAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(Cl)ccc3OC)c2c1=O 48988048 HJFHGNRBXBHQKM-UHFFFAOYSA-N 466.925 3.812 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 57426572 XSDUYLNUIJWWEJ-UHFFFAOYSA-N 455.923 3.574 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1F 57473110 CUDYDMPCCUSVGN-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4cccc(Cl)c4)oc3C)c2N)c(OC)c1 57511866 PTQPSGABTXCVCM-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)c12 58982648 VPHOZTQXGQJHCR-DEOSSOPVSA-N 459.437 3.644 0 40 JHAB COc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 59435498 PDIQOPZKVYXTHJ-UHFFFAOYSA-N 484.574 3.585 0 40 JHAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)NCCc1ccc(Cl)cc1 67208542 XSJWBFRWYWLHPC-UHFFFAOYSA-N 457.921 3.724 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)NCCCc5ccccc5)c(=O)n4ccn3n2)cc1 67290746 HSDDOGKCIWXULJ-UHFFFAOYSA-N 498.587 3.739 0 40 JHAB O=C(CSCc1ccccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1 197752395 YQWCNFPVBMZYBI-UHFFFAOYSA-N 463.397 3.755 0 40 JHAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 216369719 YZJBZSODCQPIDR-UHFFFAOYSA-N 494.411 3.588 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222427346 YUWFYFHBOMATTQ-XMMPIXPASA-N 487.666 3.710 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c2ccccc12 222640502 MSZHUPDMVCRFND-QGZVFWFLSA-N 474.966 3.964 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223136161 UAYUDXYHFLAAAE-LJQANCHMSA-N 494.057 3.603 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1Cl 223605774 ZRLCEIBPJJLCEE-INIZCTEOSA-N 476.982 3.852 0 40 JHAB CC(C)Oc1ccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 223617964 CCZJKHTXXOUBHF-UHFFFAOYSA-N 456.564 3.588 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 223661578 OEOMXJKUURNNOD-SFHVURJKSA-N 462.587 3.719 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c(C)c1 224496816 HQSXOVKLTHJWAK-VWLOTQADSA-N 480.586 3.763 0 40 JHAB COc1cccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)c1 224593900 JVLRFJVBRRIYJC-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225193504 LMVVMDHVWBPYTR-HXUWFJFHSA-N 491.629 3.706 0 40 JHAB Cc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225193760 ZRJOWKXAJYCGNE-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB COc1cc(CN2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc(OC)c1OC 225229299 SJRIPVPFFXWHDI-UHFFFAOYSA-N 457.615 3.945 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2C)cc1 225250782 CGLUKAUEKAUBGZ-HXUWFJFHSA-N 452.532 3.674 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225503424 WOZVECHNJPKNIN-IBGZPJMESA-N 494.057 3.665 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)Cc2ccccc2)c1 225938236 LVRQXPLYNVZUOE-UHFFFAOYSA-N 495.620 3.982 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)Cc1ccccc1F)Cc1ccccc1 226045368 XSCFVEPAALEMRZ-UHFFFAOYSA-N 470.566 3.992 0 40 JHAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2OCC(=O)O)O[C@@H](c2ccc(Cl)cc2)C1 257234659 GUNXHUPZXLPKDA-ZRCGQRJVSA-N 465.905 3.793 0 40 JHAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)Cn1ncc2ccccc2c1=O 257245754 IQYNMUNQWCEJRA-CPIYQPHESA-N 456.590 3.529 0 40 JHAB CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CCC(=O)Nc1ccc2[nH]c(=O)oc2c1 257249450 JIKQXZBDFAQDEK-NQIIRXRSSA-N 480.565 3.865 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260996971 QZWDFWAEBRRHMU-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261049424 ZUQBUHYGYJKBLI-AVRDEDQJSA-N 494.057 3.828 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)c1 408607337 KAAXZIWBPYTWBL-INIZCTEOSA-N 462.568 3.721 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1 408636547 AALOEYMDOSFSDG-LJQANCHMSA-N 455.482 3.952 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1 408642340 OCNCBGPDWUSQEN-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1OC 408700494 GWLJWPUQTHSOKG-SFHVURJKSA-N 476.595 3.875 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCCc1ccccc1 409344948 JSIQIMNJYPCPLQ-UHFFFAOYSA-N 478.405 3.503 0 40 JHAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409350638 YIIGFQZFUDORIU-ZDUSSCGKSA-N 452.565 3.647 0 40 JHAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc2[nH]c(-c3ccco3)nc2c1 511645592 GIHJFXMMFZSNTH-VWLOTQADSA-N 455.474 3.760 0 40 JHAB O=C1CCCN1CCOc1ccc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3NCCCCC[C@@H]32)cc1 585261645 CVXDEPYVMIYROL-KLJDGLGGSA-N 461.606 3.828 0 40 JHAB Cc1cc(C)n(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)n4nc(C)cc4C)cc3)cc2)n1 1889015946 VJLNJJNFLKAPQX-UHFFFAOYSA-N 486.575 3.580 0 40 JHAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCCC2)cc1 908318 VUFHCLSJTUGODE-UHFFFAOYSA-N 454.625 3.989 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3F)n2)c1 1358068 USNAUPFRACNNJT-UHFFFAOYSA-N 458.453 3.573 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 2444612 MIZHYXVCKPFOEU-PBWVOLNLSA-N 460.292 3.564 0 40 JHAB COc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 2700707 MOMOEASNFXXOOD-UHFFFAOYSA-N 485.949 3.575 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1 3348415 NYMWSQIBVVRQAY-UHFFFAOYSA-N 498.150 3.658 0 40 JHAB O=C(CCCSc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3356312 IZSBAICERLXKGC-UHFFFAOYSA-N 497.067 3.750 0 40 JHAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccc(Br)s2)o1 8851335 RZJDLAFVTQIUOR-ZDUSSCGKSA-N 472.324 3.705 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1 8964713 POONDKLWNWJHGN-DHLKQENFSA-N 473.964 3.793 0 40 JHAB biogenic COc1ccc(OC)c2sc(N3CCN(c4nc5ccc(S(C)(=O)=O)cc5s4)CC3)nc12 8975737 BUECETODTGIHOT-UHFFFAOYSA-N 490.632 3.653 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 9217980 SMSJREJQBNWPRS-XMMPIXPASA-N 474.513 3.909 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 9231903 LIYCNPDIFWPPQV-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)CC1 9281174 XQZJSGIIIRLWRD-QHCPKHFHSA-N 483.584 3.817 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c(C)c1 9315713 PTIAGTRBPBMMDB-UHFFFAOYSA-N 479.602 3.681 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N(C)C[C@@H]3COc4ccccc4O3)nc3ccccc32)cc1 9463988 DPNSDOCGXZMBPZ-OAQYLSRUSA-N 485.540 3.625 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)cs1 9493517 ZFZNZOWNRNMSAX-UHFFFAOYSA-N 462.531 3.859 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 9646893 WTWUNNKZJCGIOK-UHFFFAOYSA-N 488.496 3.581 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1 9884230 OJFMYWDTINHNEY-UHFFFAOYSA-N 491.919 3.503 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3c[nH]c4ccccc34)o1)CC2 9951150 RBTLYZVFHHGRPB-UHFFFAOYSA-N 450.520 3.912 0 40 JHAB CCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(CC)C3)cc(OCC)c1OCC 11667745 ZXNXKBYKOFPMMU-UHFFFAOYSA-N 461.584 3.673 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695429 FEKKVFLZYJCAQQ-UHFFFAOYSA-N 493.886 3.825 0 40 JHAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F 11997730 VZRZWKLDTHZPJM-UHFFFAOYSA-N 482.889 3.535 0 40 JHAB COc1cc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CCCCC3)C(C)C)cc(OC)c1OC 12827729 DOJYFSAEONUKHK-IBGZPJMESA-N 461.584 3.831 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 12863624 QFLSIONBXRXLER-INIZCTEOSA-N 464.488 3.741 0 40 JHAB COc1ccc(-c2csc3nnc(SCC(=O)c4ccc5c(c4)NC(=O)CO5)n23)cc1 12878777 NXXQNOSCYWKORE-UHFFFAOYSA-N 452.517 3.772 0 40 JHAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)c1 13039550 YCFZQWGRHUKRQD-UHFFFAOYSA-N 481.555 3.852 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494616 VPVSRLHOUOCOMF-QHCPKHFHSA-N 495.672 3.562 0 40 JHAB Cc1cc2cc(CN(CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498934 GUFORGQIXLKYQH-HSZRJFAPSA-N 452.603 3.828 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500564 XCDNVSYABDGBTC-HSZRJFAPSA-N 452.603 3.828 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2cc(C)cc(C)c2)cc1 13501631 ZHZBUBOHPUBLDX-UHFFFAOYSA-N 480.590 3.837 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13508063 DSCMIWUKMCTHHQ-RUZDIDTESA-N 474.561 3.623 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN1CC(=O)Nc1ccc2c(c1)OCCO2 13565224 KCGXUONTMVIUTA-LJQANCHMSA-N 465.579 3.654 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc(OC)c1OC 13567386 MKHZZSWNGZPHHW-OAHLLOKOSA-N 471.510 3.701 0 40 JHAB C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)N1CCN(C(=O)c2ccncc2)CC1 14124713 UCNFNTJNKKHIDZ-MBSDFSHPSA-N 491.979 3.852 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)c1 14246601 IKMYFAPHZWVZCI-GHTZIAJQSA-N 478.570 3.739 0 40 JHAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc2c(c1)OCCO2 14275230 BREJGTQMFGBCJN-UHFFFAOYSA-N 488.157 3.815 0 40 JHAB CCC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 15623762 JHPQHJRYLRDBGV-QRQCRPRQSA-N 465.333 3.793 0 40 JHAB CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 15894328 DMKSVUSAATWOCU-QCHDLJQCSA-N 466.958 3.917 0 40 JHAB O=C(CSc1nc(=O)n2ccccc2n1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 16048078 OUWMIGRCXJDKMM-QGZVFWFLSA-N 465.535 3.760 0 40 JHAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c2ccccc2)c1 16165580 NZUSEIYSZRKNNO-DEOSSOPVSA-N 495.601 3.963 0 40 JHAB CCOc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 20110501 KOCJXBZXTRVEEM-DEOSSOPVSA-N 466.559 3.666 0 40 JHAB COC[C@@H](C)NC(=S)Nc1ccc(-c2nc3ccc(NC(=S)N[C@H](C)COC)cc3[nH]2)cc1 20835412 POACSIVQBCCNPQ-HUUCEWRRSA-N 486.667 3.873 0 40 JHAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 21470677 WEVWRKQBMSSUOW-UGAXZCSASA-N 466.342 3.894 0 40 JHAB CCOc1ccc(CN2CCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)cc1 21476196 PTSPKHVDEKLNIT-UHFFFAOYSA-N 476.577 3.605 0 40 JHAB CSCC[C@H](NC(=O)NCc1ccccc1CN1CCOCC1)c1nc2ccccc2[nH]1 22423971 LRMKERZZWFGUCX-QFIPXVFZSA-N 453.612 3.689 0 40 JHAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1 22781422 GEWCJMTZUKAFHR-UHFFFAOYSA-N 457.622 3.760 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 22803288 OKELCIMRVXYWPI-LJAQVGFWSA-N 484.600 3.827 0 40 JHAB CNC(=O)c1ccc(CN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)Cc2ccco2)cc1 23042904 FKHXPHPTGBOLOX-UHFFFAOYSA-N 478.940 3.514 0 40 JHAB C[C@H](S[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2)c1nc(N)nc(Nc2ccccc2)n1 25220717 IYJNDBLFCPYPKT-UONOGXRCSA-N 452.540 3.790 0 40 JHAB COc1ccccc1[C@@H](NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nccn1C 25519424 QHQVBYUJKYSXFR-HXUWFJFHSA-N 477.590 3.754 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1 31809667 QLEZWMBSJJAGKY-FPOVZHCZSA-N 483.366 3.614 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)CS[C@H]2c2ccc(Br)cc2)cc1 32594596 FCZQTYBKLYZGQF-IBGZPJMESA-N 463.353 3.839 0 40 JHAB COc1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3nc4ccc(C)cc4s3)C2=O)cc1 32597920 YVIPEBFMKAKWRS-YVLHZVERSA-N 482.543 3.770 0 40 JHAB Cc1ccc2nc(NC(=O)C[C@@H]3SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)sc2c1 32597953 YUPJXMJFPBOQMT-KRWDZBQOSA-N 468.560 3.944 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)c(C)c1 32639988 NNCHDGDRFKWCSE-PZJWPPBQSA-N 457.621 3.634 0 40 JHAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)[C@@H]1COc2ccccc2O1 38693522 JGWWIRIBINVAEC-QHCPKHFHSA-N 468.506 3.746 0 40 JHAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1ccc(Cl)cn1 39615610 PZCDBQJYQBYQAF-SFHVURJKSA-N 482.949 3.801 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)[C@H](C)Oc4ccccc4)c3)cc(=O)n2o1 41089603 OKQLMHQQLFCNQQ-KRWDZBQOSA-N 461.474 3.667 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1Cl 44843410 RNHPEKHGSZTVQQ-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COc1ccccc1N1CCN(c2cc(SCC(=O)Nc3cc(F)ccc3F)ncn2)CC1 49006771 OWBLZTPGNDNNAJ-UHFFFAOYSA-N 471.533 3.821 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2CCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)cc1 57270878 MKKCJCRPBOPXRZ-UXHICEINSA-N 461.484 3.639 0 40 JHAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1c(C)nn(C)c1-n1cncn1 58244684 AWRZOLOHJKEWBY-UHFFFAOYSA-N 452.316 3.694 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(OC)cc3)n(Cc3ccc(F)cc3)c(=O)c21 64817393 CHAVVBFXESVIMW-UHFFFAOYSA-N 495.580 3.526 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)CC1 67262884 DWXSGTZFTYANJM-UHFFFAOYSA-N 474.952 3.954 0 40 JHAB CCN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(NC(C)=O)cc1 95116864 IXTKYEXCMDPTTJ-FQEVSTJZSA-N 465.575 3.825 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 100398975 RYIVNMWRLJRPKY-WKZKVMAPSA-N 460.530 3.879 0 40 JHAB C[C@@]12C=C[C@@]3(O1)[C@@H](C(=O)NC1CCCC1)N(c1ccccc1F)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 100431253 LGTGGFFQCLNXSI-AHUIOXCRSA-N 489.547 3.568 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 108949995 YWHNOVXEBMBNJX-UHFFFAOYSA-N 460.483 3.661 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1 216456861 MJIRQRBGNUYJCJ-UHFFFAOYSA-N 466.607 3.984 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222473336 WZRULUJAPQPJPZ-XMMPIXPASA-N 487.666 3.710 0 40 JHAB Cc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223193522 ORFLCAASMJHVSB-JWQCQUIFSA-N 461.635 3.876 0 40 JHAB O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223316094 JBRWTNCOLLFKTL-DEOSSOPVSA-N 452.938 3.597 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccccc2)cc1 223718625 QPDCXRATIXOGTQ-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 224408691 TUSFILMRYLYMMU-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224622080 AFKOEHIIPMIGJS-DEOSSOPVSA-N 477.605 3.951 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1 225498904 MERDLFDNHWIZNT-BJKOFHAPSA-N 454.559 3.879 0 40 JHAB COc1ccc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1S(=O)(=O)NC(C)C 226045720 XCZSZZDGDBLYJU-UHFFFAOYSA-N 472.567 3.731 0 40 JHAB CCCc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1 257259518 KYSMHZFGXQDAMG-VWLOTQADSA-N 490.000 3.831 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@H](Cc2ccccn2)C1 257299193 RPBYPBZKQWXSOM-JOCHJYFZSA-N 459.594 3.516 0 40 JHAB COc1ccccc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257300865 RVZPYILNKZVBEC-UHFFFAOYSA-N 486.996 3.899 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(Cc2ccccc2)CC1 408535140 UTVLJPFVGLWUQW-LJQANCHMSA-N 496.460 3.739 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cccc(C)c2C)cc1 408611324 TWTNMJAMWYJTHG-UHFFFAOYSA-N 492.601 3.636 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)c3)C(=O)[C@H]21 408645470 UVVPSPKFFLFLCM-KMINBXLXSA-N 472.541 3.903 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Br)c1O 408873348 UBHZZTMQYRVMLI-NVNXTCNLSA-N 481.299 3.977 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409127186 CORCSTYTVVFMIZ-INIZCTEOSA-N 453.568 3.837 0 40 JHAB COc1cc([C@@H]2NC(SCCC(=O)O)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 409333689 IIBWVICDXCASQF-NRFANRHFSA-N 485.562 3.833 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1)[C@@H]1Cc2ccccc2O1 505686973 YKLNXYHUZKWEGV-SANMLTNESA-N 494.551 3.708 0 40 JHAB COc1cc(CN2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1 585270595 GJQNLWZECNNVKG-AREMUKBSSA-N 469.557 3.906 0 40 JHAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CC3CCN(C)CC3)CC2)C1=O 643555250 XAGYPQMWXQWCNS-UHFFFAOYSA-N 469.670 3.981 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(C1CCN(C(C)C)CC1)CC2 643581525 KVGGVKZEXNPDKW-NOZRDPDXSA-N 492.749 3.568 0 40 JHAB CC(C)Oc1cccc(C(=O)N2CCC3(CC2)OCCn2c(CN(C)CC4CC4)cnc23)c1 1565556060 MBQPWQRJBAKFDL-UHFFFAOYSA-N 452.599 3.674 0 40 JHAB COc1ccc(C(=O)N2CCC([C@@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)c(OC)c1 2055759344 NLCCAQBHKBUTIS-VWLOTQADSA-N 491.588 3.964 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)C(C)C)cc1 627854 YBPNISBPMUGRDO-HXUWFJFHSA-N 463.939 3.972 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)cc1OC 631439 RGXKFTNJLUAMNK-UHFFFAOYSA-N 458.511 3.616 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883403 KIHIRVMRHXHVQW-UHFFFAOYSA-N 461.543 3.825 0 40 JHAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 993332 JEFKPGCESLUTKY-ZDUSSCGKSA-N 450.274 3.559 0 40 JHAB COc1ccc([C@@H]2CC(=O)c3cnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nc3C2)c(OC)c1 2101651 YTPIXIRGKBBYPC-AWEZNQCLSA-N 493.516 3.685 0 40 JHAB biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(C)cc4)CC3)cc21 2330137 SUOCGQBILNYESF-UHFFFAOYSA-N 468.554 3.686 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cncc(Br)c3)sc2c1 2694851 VAIICTVWJCQMLK-UHFFFAOYSA-N 469.386 3.737 0 40 JHAB O=C1COc2ccc(C(=O)COC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)cc2N1 3233162 LDXOIIJISNEMCA-UHFFFAOYSA-N 453.454 3.910 0 40 JHAB CCC[C@@H](CNC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)c1ccc(Cl)cc1Cl 3279288 DSRITNODDPNUBK-AWEZNQCLSA-N 464.353 3.905 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O 3345546 WTURUEOSOKGARV-LJQANCHMSA-N 466.719 3.517 0 40 JHAB Cc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1 3764733 QLHIUTBNIRSAPT-FQEVSTJZSA-N 498.583 3.646 0 40 JHAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(C(C)C)cc4)CO[C@H]23)cc1 4235605 ASMURCINQGBCTI-DXBBTUNJSA-N 455.511 3.724 0 40 JHAB biogenic,in-vitro Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C 6146527 FLUDCLVXYBUIGS-UHFFFAOYSA-N 480.521 3.677 0 40 JHAB CCOc1ccc(N(C(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 8834605 USJRWSVCZXVBEI-UHFFFAOYSA-N 482.514 3.575 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 9030769 ZHEVZQLUMPGLNF-UBXANZILSA-N 452.963 3.760 0 40 JHAB Cc1ccc(CCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(C)c1 9224149 WECRMZXDDRRECJ-UHFFFAOYSA-N 478.574 3.636 0 40 JHAB O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 9245206 NOQRRDOJRLOVAC-QFIPXVFZSA-N 471.538 3.889 0 40 JHAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)n1 9302547 PLKBQRCMFYDBHC-NSHDSACASA-N 484.529 3.899 0 40 JHAB CC(=O)c1cccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 9338391 VRXVBAXBHGKCPE-UHFFFAOYSA-N 496.541 3.869 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9378203 PJDQUYMWHAPHTO-UHFFFAOYSA-N 482.993 3.907 0 40 JHAB CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1 9442164 SNTIFZSCUZYRSV-UHFFFAOYSA-N 469.515 3.673 0 40 JHAB CCCCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 9493424 URAFBECNVNECJQ-LJQANCHMSA-N 472.636 3.770 0 40 JHAB C[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1 9540425 PVCKHMQJVJGMTF-LJQANCHMSA-N 478.570 3.862 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 9613035 FARRUGCSUUXGOM-PMACEKPBSA-N 451.567 3.944 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 9613320 KYWAGERISXGYHR-UHFFFAOYSA-N 499.614 3.549 0 40 JHAB COc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1S(=O)(=O)N1CCCCC1 9632802 YLXFZQMWIJSNSV-UHFFFAOYSA-N 468.579 3.925 0 40 JHAB Cc1nc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 9780674 FHUSSBAVQNEKEJ-QGZVFWFLSA-N 461.634 3.929 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CC[C@H]4CCCC[C@H]4C3)nnc2N2CCOCC2)c1 9781312 DKOAPNWANJBCQD-UXHICEINSA-N 455.628 3.543 0 40 JHAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NC1CCN(Cc2ccccc2)CC1 9798057 KLHTUENJBNXLCX-UHFFFAOYSA-N 458.587 3.906 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(F)cc2)cc1OC 9850856 OWZXVESBOGVEEX-UHFFFAOYSA-N 480.464 3.955 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9959981 LKAZGMXAJMEJDU-QGZVFWFLSA-N 491.621 3.730 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)n(-c2ccccc2)n1 9962754 IMXAEXMEQUAUOF-UHFFFAOYSA-N 496.570 3.839 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 10445481 WFSGOUBDHNRAHR-QHCPKHFHSA-N 480.542 3.767 0 40 JHAB CCCN(CC1CC1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1 11132580 LHBHZJYVNVMGDU-KRWDZBQOSA-N 450.004 3.970 0 40 JHAB O=C(CN1C(=O)c2ccccc2C1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 11339740 NFELTQKBPGZWTL-UHFFFAOYSA-N 450.498 3.511 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1CCc1ccc(F)cc1 11591271 XBQQAAODUZDDLX-HHHXNRCGSA-N 475.520 3.899 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N[C@@H]3CCSc4c(F)cccc43)c2c1 12622075 PQFCMTAHSZWKKL-HXUWFJFHSA-N 489.594 3.665 0 40 JHAB Cc1ccc(NC(=O)C(=O)N(C(C)C)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2Cl)cc1 12641814 BXMADSXRCQGOHV-DENIHFKCSA-N 471.985 3.860 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2nnc3n2CCCCC3)cc1OC 12759198 FGWQBHWREBMLKY-UHFFFAOYSA-N 472.549 3.804 0 40 JHAB Cc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)n1 12786468 KLNKMHVKMJTRFN-UHFFFAOYSA-N 467.378 3.858 0 40 JHAB COc1ccc(-c2nc(CNC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1 13235629 RHISXZUIEWZBTB-FQEVSTJZSA-N 450.520 3.795 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1OC 13567393 NEKJDLFLGXUUPB-HNNXBMFYSA-N 471.510 3.701 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 14242175 YYBLCZIAAXZIQF-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc1 14527819 RDHTVHRLAIDSQC-INIZCTEOSA-N 450.630 3.704 0 40 JHAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCc1ccc(F)cc1 15183700 GGZBDUGISKSTIS-UHFFFAOYSA-N 477.565 3.808 0 40 JHAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc(I)c1O 15503813 RVCNXECTTDIPGQ-DJJJIMSYSA-N 480.302 3.751 0 40 JHAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 17369774 WRJJSHJFLZGFPW-QMHKHESXSA-N 452.507 3.917 0 40 JHAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)s2)c1 18191150 HLMSWANXWYZNJL-UHFFFAOYSA-N 497.602 3.751 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 19530301 SCWWXZWJGNYIKM-XMMPIXPASA-N 499.011 3.650 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)c1cccnc1Nc1ccccc1F 20038648 MBDVTTONFMPCEW-UHFFFAOYSA-N 470.888 3.838 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 20108381 HRGFYFCYZKYFJE-NRFANRHFSA-N 493.629 3.693 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1 20142365 GTYGHFNLEDSNBW-HHHXNRCGSA-N 484.604 3.845 0 40 JHAB Cc1ccc(-n2cnnn2)cc1S(=O)(=O)Nc1ccc(Sc2ccccn2)c(Cl)c1 20395776 MYPPTEPKBMDWDF-UHFFFAOYSA-N 458.956 3.971 0 40 JHAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)ccc1Cl 20451671 OSMQXAKKGBRBCM-SFHVURJKSA-N 478.998 3.740 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20458702 YFZHBBRASHVOBB-HXOBKFHXSA-N 452.532 3.529 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O)[C@@H]1CCS(=O)(=O)C1 21126646 LTWZYRIYMQZODQ-FUHWJXTLSA-N 453.601 3.610 0 40 JHAB Cc1cc(C(=O)COC(=O)CSc2nc3ccccc3s2)c(C)n1[C@@H]1CCS(=O)(=O)C1 21373969 JKVSEFCJJHLWRA-OAHLLOKOSA-N 478.617 3.592 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccccc3)no2)c1=O)Nc1cccc(Br)c1 23125703 ONFZGNZVYDWBEJ-UHFFFAOYSA-N 451.280 3.967 0 40 JHAB CCOCc1ccc(CNC(=O)c2cccc(NC(=O)C[C@H]3SC(N(CC)CC)=NC3=O)c2)cc1 23150746 AQXHYCGFSFOMHM-JOCHJYFZSA-N 496.633 3.822 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1 23819617 SKRMQKLEKNBGEZ-HDICACEKSA-N 458.584 3.789 0 40 JHAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1C 24610795 GNPOMECBGFOMKL-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2ccnc(OC)c2)cc1 26004297 GEEZSDJVWSLBHD-DEOSSOPVSA-N 472.545 3.873 0 40 JHAB Cc1nnnn1-c1cccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 32915898 RRBVMENRGLPETN-UHFFFAOYSA-N 451.352 3.809 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)Cc2ccc(OC)cc2)n1C 33850725 SPUDNBWKINXIMN-MRXNPFEDSA-N 467.595 3.537 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3ccnc3)nn1-c1ccccc1F)C2 36357996 JZQZMVWLSBTNFQ-UHFFFAOYSA-N 461.497 3.616 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 38757205 LEIUZDTUGHXOMT-UGKGYDQZSA-N 474.623 3.556 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2ccccc2)CC1 39743202 RXFKQXVFVYLUOK-UHFFFAOYSA-N 471.623 3.721 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCCCC1 44874462 XESVZXMWOLFHDG-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3C)c2=O)cc1 57428074 JRIGIDCQPBXWFZ-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607445 GKNGWVDRACXVLP-HSZRJFAPSA-N 458.566 3.513 0 40 JHAB CCCCn1c(CN2CCC[C@H]2c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 58176610 JMQRTIKUMOOBKY-NRFANRHFSA-N 472.611 3.838 0 40 JHAB CC(C)[C@@H](NC(=O)Cn1nnnc1-c1ccccc1I)c1ccc(F)cc1 72309218 XMAWUKWSCQGKMC-GOSISDBHSA-N 479.297 3.597 0 40 JHAB COc1cc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 96297829 FSBDGZNSDPHVCN-LSQMVHIFSA-N 474.513 3.759 0 40 JHAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 106754979 RUYOUUJNQQZGHL-WJDWOHSUSA-N 453.358 3.897 0 40 JHAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 107780270 QGWVIZXKLOODTE-YBFXNURJSA-N 489.502 3.643 0 40 JHAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C)c1 136552195 MSUUEVOEKYECHJ-ARNLJNQMSA-N 484.600 3.844 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)cc1 222574983 SXVRHFXAFVPNKE-UHFFFAOYSA-N 493.423 3.838 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222967316 UVBSTISLOWQZGQ-NRFANRHFSA-N 495.645 3.939 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223089333 RFABPVCLKYYWJW-XMMPIXPASA-N 487.666 3.711 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223103358 RXBRBFMYOWNUCZ-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccc3ccccc3c1)O2 223624121 FPBJIQDAQQBJMJ-DEOSSOPVSA-N 482.602 3.860 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cccc(OC(C)C)c1 224115458 HDPMHVGAQZYJGZ-UHFFFAOYSA-N 460.596 3.516 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 224491852 FYXAZLCCVKWAGD-HSZRJFAPSA-N 474.623 3.659 0 40 JHAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224625818 TYLJCZKCKVGZLX-XMMPIXPASA-N 487.666 3.527 0 40 JHAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224625861 TYLJCZKCKVGZLX-DEOSSOPVSA-N 487.666 3.527 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225145389 LXIIMWDNYDOMMQ-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCCOc1ccc(N(CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1 225423664 WWZHLOGWTNVFJR-UHFFFAOYSA-N 460.581 3.707 0 40 JHAB COc1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225674247 MHKSCAZAWDSZOX-UHFFFAOYSA-N 473.363 3.584 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)s2)cc1 225813212 LCNLUGFJJHXIMO-UHFFFAOYSA-N 472.592 3.949 0 40 JHAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225857445 LYJPAIIHXDNYSA-UHFFFAOYSA-N 480.949 3.734 0 40 JHAB C[C@H]1Cc2cccc3c(=O)c(C(=O)N4C[C@@H](C(=O)NCCc5ccccc5)Oc5ccccc54)cn1c23 225862016 KROPWDUTZQJLIU-SIBVEZHUSA-N 493.563 3.885 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@@H]2C)n1 225901389 YDYUPIKXKAXSKQ-FQEVSTJZSA-N 483.686 3.505 0 40 JHAB COc1cccc(CN(CC(=O)O)C(=O)c2cnc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2C)c1 257223014 DVNCWXJCTMSXED-UHFFFAOYSA-N 498.580 3.635 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1 260916461 IZRIWYLAWWJMOZ-WTIAFYNJSA-N 462.575 3.810 0 40 JHAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408603153 FQYWPGUMRBQDSY-UHFFFAOYSA-N 477.746 3.906 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 408616239 FHOZJCKECKZMIQ-UHFFFAOYSA-N 484.530 3.852 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@@H]2C1 408647254 WTXGXZAOZOJFMD-URZJWIJPSA-N 462.477 3.630 0 40 JHAB O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)cc1 408671926 UMBKCTBVWCUFSL-QUVDLZNZSA-N 455.308 3.838 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)[C@@H]2C1 408689116 YIAQREJPUXOXOR-PZJWPPBQSA-N 470.529 3.582 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1 409243294 ZXQGQOOIAOYRMS-IDUWFGFVSA-N 491.319 3.861 0 40 JHAB Cc1ccc2nc([C@@H]3CCCN(C(=O)CN4C(=O)c5ccccc5N5C(=O)CC[C@]45C)C3)[nH]c2c1 589695072 ORUQZEJSCBVGLT-DNOBIOAJSA-N 471.561 3.576 0 40 JHAB O=C(Nc1cccc(-c2nc(=O)o[nH]2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 590961294 NIHSEQTXCCKXTB-SFHVURJKSA-N 452.470 3.593 0 40 JHAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4ccc(F)c(F)c4)CCO3)n2)s1 643551023 VCWQYZFRFCXEJP-KRWDZBQOSA-N 452.508 3.631 0 40 JHAB COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccccc1Cl 646237 QVMGRWGMCXRVJN-BJLQDIEVSA-N 472.847 3.738 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 924439 LTTLSUKHSJASSN-UHFFFAOYSA-N 463.494 3.986 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCC[C@H](C)C3)cc2c1 1328868 KQUWBCPTKLENEX-DFBJGRDBSA-N 472.593 3.977 0 40 JHAB C[C@H](C(=O)N1C(=O)N(C(=O)[C@H](C)[C@@H](O)c2ccccc2)[C@@H]2CCCC[C@@H]21)[C@H](O)c1ccccc1 1635299 BCOSTXOXKZBHIP-KDUDXKRLSA-N 464.562 3.828 0 40 JHAB COc1cc(/C=C(/NC(C)=O)C(=O)O)cc(I)c1OCc1cccc(F)c1 2240503 AYDDSDHXABUKNN-LZYBPNLTSA-N 485.249 3.580 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2279761 PXCLCCYYGAXHJS-WSDUQJHMSA-N 477.344 3.854 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)cc2)c1C 2649102 NYXPFOWRYITSKL-UHFFFAOYSA-N 483.502 3.525 0 40 JHAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)ccc12 2712335 JHWKJMYHGBEQJS-AWEZNQCLSA-N 462.424 3.989 0 40 JHAB CCOC(=O)Nc1ccc2c(COC(=O)C[C@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1 3333236 VQVRYFFRYXLRCS-LJQANCHMSA-N 468.487 3.908 0 40 JHAB O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3369250 NNXCYGNIKHQTHQ-UHFFFAOYSA-N 455.864 3.954 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 3662534 YBZGREAVTRTJMX-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1 3770269 BFFAPQIZPVUEND-SJJVXOANSA-N 494.572 3.811 0 40 JHAB COc1ccc2[nH]cc(CCN3C(=O)[C@H](CCC(=O)N[C@@H](C)CCCC(C)C)N=C3O)c2c1 8765071 QKTWHZYYFNIPTA-JTSKRJEESA-N 456.587 3.955 0 40 JHAB biogenic C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2 8901704 CJUFJISJJVIRKX-KXBFYZLASA-N 484.553 3.789 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1 9132486 CKEFPKGYGRYLQB-QGZVFWFLSA-N 465.531 3.521 0 40 JHAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2C)CC1 9210024 WOGAHNYTJOWWOR-UHFFFAOYSA-N 464.566 3.731 0 40 JHAB CC(=O)Nc1ccc(Nc2cnn(C34C[C@@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc1 9238227 AHBMKERMRXEEBB-ATRNVUDDSA-N 456.930 3.835 0 40 JHAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCN(C(=O)c2cccs2)CC1 9337287 GGYCELRKUCSRCQ-UHFFFAOYSA-N 460.559 3.661 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCc1cccc(S(=O)(=O)N(C)C)c1 9379031 HBIZCGUNPJKTEO-UHFFFAOYSA-N 495.667 3.511 0 40 JHAB Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccc(C(C)C)cc1 9427278 QLSCSZAGPLKLFJ-UHFFFAOYSA-N 460.578 3.843 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccccc1C(=O)NC1CC1 9478240 TURAPKTZGMFJGA-UHFFFAOYSA-N 453.593 3.888 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 9493546 SKTDHQPWZCDEMZ-LBPRGKRZSA-N 451.401 3.601 0 40 JHAB O=C(COC(=O)C1(CC(=O)N2CCOCC2)CCCC1)Nc1c(Cl)cc(Cl)cc1Cl 9507769 LFZIUQINTNJYEX-UHFFFAOYSA-N 477.772 3.938 0 40 JHAB CCN(C(=O)[C@@H](C)Sc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@H]1CCS(=O)(=O)C1 9546976 PVGMAWJGGHATGC-MJGOQNOKSA-N 472.636 3.529 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nnc2N2CCOCC2)c1 9549967 CXPPIRZHSXDNNT-CTNGQTDRSA-N 455.628 3.686 0 40 JHAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N4CCc5ccccc54)cc3C2=O)c1 9664408 OAKIMOIWYLYMFV-UHFFFAOYSA-N 454.482 3.850 0 40 JHAB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9670272 XIZRTPMQOPEAGV-UHFFFAOYSA-N 458.923 3.675 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1Cc1ccccc1 9743641 YHYAQKJFLNEKAC-UHFFFAOYSA-N 499.662 3.930 0 40 JHAB O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 9792003 MQQUZKDHTWZJTP-UHFFFAOYSA-N 460.925 3.901 0 40 JHAB CCOc1ccc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 10295021 KSTDNHMHBHBAOI-SFHVURJKSA-N 466.299 3.692 0 40 JHAB CCc1cccc2c1[nH]c1cc(NS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)ccc12 11906411 XZVCRFPJDIPKIN-UHFFFAOYSA-N 483.571 3.751 0 40 JHAB COc1cc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc(OC)c1 12248763 OAOXPACFBYASHH-UHFFFAOYSA-N 461.496 3.510 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C)C(=O)NC(C)(C)C)n2)cc1 12476443 JONLTUDIQQTRJA-QGZVFWFLSA-N 468.989 3.634 0 40 JHAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487006 XEROMQUGHAASNN-VWLOTQADSA-N 489.503 3.828 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 12692394 OKNJAFYYYMRQRE-MRXNPFEDSA-N 474.546 3.837 0 40 JHAB CCn1c(CCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 12730037 ZLZXTKJCJPYKSG-BALBBAFXSA-N 486.682 3.960 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c1 12776285 MTOFNISXWRELOI-UHFFFAOYSA-N 465.575 3.581 0 40 JHAB O=C(OCCn1c(=O)oc2ccccc21)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 12887043 CAIRDLJDLGSKLE-UHFFFAOYSA-N 478.526 3.593 0 40 JHAB CC(C)CN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12901386 LAJCIYSTUZEMTG-UHFFFAOYSA-N 477.952 3.672 0 40 JHAB CCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)nn(CN(C)Cc2ccccc2)c1=S 13070276 XIASDYARROVYKN-UHFFFAOYSA-N 471.652 3.975 0 40 JHAB Cc1oc2cc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1c(F)cccc1Cl 13117338 OEBJWEQYJXRKDM-CQSZACIVSA-N 493.940 3.585 0 40 JHAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 13121065 HDRBDNGMQDUYQT-KRWDZBQOSA-N 470.558 3.854 0 40 JHAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 13131963 ZVBTWUNTLFQLLI-UHFFFAOYSA-N 468.560 3.565 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494660 FYRYQRIPKYQRBU-JOCHJYFZSA-N 474.565 3.540 0 40 JHAB O=C(O)CCC(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 13571994 YNWCKZDDDXLCFW-MRXNPFEDSA-N 466.437 3.933 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)NCCSCc2c(Cl)cccc2Cl)Oc2ccccc21 13681764 XEPLFIMLLMEZLP-LJQANCHMSA-N 489.446 3.960 0 40 JHAB CCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 13944063 VPCKJTIBSTVIED-UHFFFAOYSA-N 451.548 3.808 0 40 JHAB O=C1C[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)CN1CCc1c[nH]c2ccc(Cl)cc12 13944785 VADLDUXMZPIIEJ-GOSISDBHSA-N 468.960 3.700 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(c2ccccn2)CC1 14228739 URSJEEGRWUQZFT-UHFFFAOYSA-N 453.546 3.964 0 40 JHAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2ccc(Cl)nc2)CC1 14241637 AHWSOLXHRKYPOY-UHFFFAOYSA-N 454.301 3.914 0 40 JHAB O=S(=O)(c1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)cnc2c1)N1CCCCC1 15829931 CGFDXDSQHRBYRO-UHFFFAOYSA-N 472.014 3.784 0 40 JHAB CN1C(=O)/C(=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)c2cc(Br)ccc21 16737338 FFNWFNKHDQRVJT-ZCXUNETKSA-N 495.402 3.772 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCC2 16916883 BBZNZICUFVBUEU-UHFFFAOYSA-N 495.626 3.596 0 40 JHAB O=C(NCCSCc1ccccc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 18150208 CJKQCZFSZIOPNL-UHFFFAOYSA-N 470.572 3.879 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCC(C)C)CC1 18552841 DXESARVVJWQRPX-UHFFFAOYSA-N 495.045 3.925 0 40 JHAB O=C(C[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 19962027 VYARHNCEERZODH-LJQANCHMSA-N 484.468 3.610 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 20989009 UNCVWYGFYVHSIB-IBGZPJMESA-N 485.587 3.763 0 40 JHAB O=C(NCCc1ccccn1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 21773251 LTAWWCGSAZQETD-UHFFFAOYSA-N 475.920 3.513 0 40 JHAB COc1cc(Br)c(CCNC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1OC 21961527 DHSSWNQNSDLOAX-UHFFFAOYSA-N 478.387 3.646 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1ccc(CN2CCOCC2)cc1 22130801 RXXGDAWGUZCIHE-UHFFFAOYSA-N 492.649 3.821 0 40 JHAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 22229062 FQRGXJYKJPCWCM-UHFFFAOYSA-N 497.539 3.614 0 40 JHAB C[C@@H](C(=O)NCc1ccccc1Cl)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22915624 SEZNGWFYSBWIID-INIZCTEOSA-N 482.934 3.620 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2OCc2c(C)noc2C)s1 24750375 CRCYKEKXPVRKIL-UHFFFAOYSA-N 477.608 3.892 0 40 JHAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@H](O)Cn2c3ccccc3c3ccccc32)C1=O 25223367 ZJEVWJKCZIPKMH-WHLCRQNOSA-N 469.541 3.948 0 40 JHAB O=C(Nc1nc2ccccc2s1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 28714806 BNCACZHZTFGZMK-UHFFFAOYSA-N 465.516 3.519 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(C(=O)NCc4ccccc4)CC3)CCCC2)c1 32421267 FYVULJUFWJJCSZ-UHFFFAOYSA-N 482.646 3.945 0 40 JHAB CCCCn1c(CCC(=O)N[C@@H](CC)c2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2CCCC 32779754 QQGDYXLGZJMBKD-FQEVSTJZSA-N 467.614 3.995 0 40 JHAB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)c2C)c1C 33532250 ZGMLBMMZZFMDMR-FYJGNVAPSA-N 481.574 3.848 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 35362629 ZBNKTNORBCDSNI-UHFFFAOYSA-N 494.599 3.948 0 40 JHAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)cc1)[C@H](C(=O)NCCc1ccccc1)C2 35754346 OMGQVHMEAJNHTK-VWLOTQADSA-N 487.600 3.737 0 40 JHAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c2=O)cc1 38487282 NVIAMWMCGZHDGC-UHFFFAOYSA-N 468.469 3.542 0 40 JHAB COC(=O)[C@]12C(=O)[C@](C)(O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C 49180924 YQWMVPHLXAVIRH-NYQDLWAKSA-N 488.621 3.805 0 40 JHAB biogenic,in-vitro CCCc1nnc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)c3ccccc3n12 57522646 FDCXWCDEFKOBOL-UHFFFAOYSA-N 458.291 3.537 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1 64986053 UFODVFGUIDMAHG-DEOSSOPVSA-N 480.542 3.670 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)c1OC 67237157 LLUMDJMSFHOWMH-UHFFFAOYSA-N 478.574 3.756 0 40 JHAB O=C(NCC[C@H](O)c1cccs1)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 77115819 ARQRZLGGIJRQKM-SFHVURJKSA-N 469.588 3.581 0 40 JHAB COc1cc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)cc2c1OCCO2 85876110 UQGIVVHSPQUXLE-SIKLNZKXSA-N 479.577 3.713 0 40 JHAB biogenic COc1ccc(-c2noc(-c3cccn3CC(=O)N3CCN(c4ccccc4)CC3)n2)cc1F 98211398 SEZQTXPNPCQKRD-UHFFFAOYSA-N 461.497 3.702 0 40 JHAB COc1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1OC 100625318 ZWRRJYTYMVPOBD-RKOMNEFPSA-N 461.360 3.992 0 40 JHAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1 101488547 SUKUFHCKFSNCDR-OKZBNKHCSA-N 478.014 3.568 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc4ccccc34)C2)c1 222567536 NAPMYAGBFKEDQJ-HXUWFJFHSA-N 468.575 3.574 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c2ccccc2O1 222668676 UZMCZIHOTMDREN-HSZRJFAPSA-N 485.650 3.744 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1OC 222731943 DJXFTWBOWFKAKG-FQEVSTJZSA-N 456.583 3.595 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)CCCC2 222945190 GECSGCKYASLPRO-MRXNPFEDSA-N 462.999 3.731 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222987369 YAAHKZAEWMVVQP-JOCHJYFZSA-N 487.666 3.875 0 40 JHAB CCc1ccc(CC)c(CNC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 223098507 VLQBDGUTADLGDQ-HNNXBMFYSA-N 453.004 3.944 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3ccc(OC)cc3)no2)cc1 223492353 UZSLYNANZSLMCR-STZFKDTASA-N 490.541 3.903 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1OC 223716261 VTRWNOCOVQNGKO-GOTSBHOMSA-N 450.564 3.807 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224105354 UUGHEQOQLMAOSX-OAQYLSRUSA-N 495.645 3.650 0 40 JHAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3cccc(C)c3)s1)CC(C)(C)O2 224154973 BJJHQAWSLXITMW-QGZVFWFLSA-N 488.591 3.688 0 40 JHAB O=C(NCCOc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224202512 RXZDZUYQVLWDMV-INIZCTEOSA-N 471.406 3.730 0 40 JHAB Cc1cc(C)c2c(c1)N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccccc1-2 224558672 MEVNEVSSQMUIQD-UHFFFAOYSA-N 450.560 3.983 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 224996640 JZNQXHDPQLFXMI-UHFFFAOYSA-N 483.565 3.881 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)ccc21 225024844 YXIUSVFEADSURX-UHFFFAOYSA-N 471.535 3.573 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225337483 WXOKNPXIKFMWKM-GOSISDBHSA-N 464.584 3.526 0 40 JHAB Cc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c(C)c1 225537416 OIJWSBYAJKGVNY-UHFFFAOYSA-N 462.622 3.852 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225569943 WTTPYFWECIAPQT-WMZHIEFXSA-N 491.629 3.622 0 40 JHAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)N4C[C@@H](C(=O)NCc5ccccc5)Oc5ccccc54)cn1c23 225861937 CGPZDYRXYUUANZ-CJAUYULYSA-N 479.536 3.843 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(Cl)cc1 226050325 DGPFDWMTIUBXJI-UHFFFAOYSA-N 495.432 3.922 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nnc1N1CCOCC1 245237855 ZRPTWVFNIZTGCU-HGJUEJDCSA-N 469.655 3.834 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3nc2O)N2CCC[C@H](C)C2)cc1 253499995 PYZGXJRJLBQFEV-BXKMTCNYSA-N 474.565 3.814 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@H]1CCCO1 253500327 CODOBWPOQRSYOQ-NFBKMPQASA-N 496.612 3.629 0 40 JHAB Cc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C)c3C)C(=O)[C@H]42)c1C 253563296 FGTPEDSSZJXWHC-GCERXZDOSA-N 454.526 3.647 0 40 JHAB COC(=O)C1=C(C(=O)OC)[C@](C(=O)OC)(C(=O)c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1 254800844 MBESEODQSDQAFR-PWUYWRBVSA-N 499.519 3.685 0 40 JHAB COCCN1C(=O)CC[C@@H](C(=O)N(CCc2ccccc2F)CC(=O)O)[C@@H]1c1ccccc1Cl 257249083 JGTKAXMAPCLPLO-DVECYGJZSA-N 490.959 3.561 0 40 JHAB O=C(c1cccc(Oc2ncccn2)c1)N1CC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)CO2 257303827 SIWXWSHUOPKGKD-XMMPIXPASA-N 464.909 3.570 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 260904945 FGIDFQMUSOWTFD-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1Cl 408589895 GISNVILFDVYZDP-UHFFFAOYSA-N 482.986 3.795 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCc1ccc2c(c1)OCO2 408604150 LCCQGZASVYLORS-UHFFFAOYSA-N 474.922 3.565 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408612084 YHNQVHHTMPZADZ-GOSISDBHSA-N 454.548 3.970 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@H]2C1 408642103 NTQWWJUZEDOHBZ-XGRCMKMKSA-N 462.477 3.630 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408646684 WBJSEXRECKKVRY-VOFXCDAESA-N 472.541 3.966 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408651974 CTEXBRLFMYHMPM-KFKAGJAMSA-N 464.905 3.754 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408653391 PSIMEDMJFZEVNW-QPJICYPMSA-N 466.921 3.786 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 408653606 IWSHGKIZGZSDIX-HXUWFJFHSA-N 466.534 3.651 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1C 408657069 IIYBEBFODCQWQM-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB COc1ccc(CCNC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1OC 408704708 RROLFMIPUWJOKR-UHFFFAOYSA-N 454.548 3.505 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(F)cc1 409018485 MHLUKMLOELXAAH-SRKIZSPNSA-N 486.952 3.599 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 409129389 FYWCUDZFOBIZAG-JOCHJYFZSA-N 471.557 3.936 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 409146224 RROXGNRYXGBRGJ-CQSZACIVSA-N 450.413 3.639 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1C 409324754 VICGWVLSSBTFQD-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc(Br)ccc1O 409412005 PLQHQMOQBLKTAD-UHFFFAOYSA-N 477.340 3.893 0 40 JHAB O=C(c1nnn(-c2ccccc2Cl)c1-c1ccncc1)N1CCN(c2nc3ccccc3[nH]2)CC1 575616730 YMPUBYPCQLXYPS-UHFFFAOYSA-N 484.951 3.821 0 40 JHAB COCC12CCCCN(C(=O)c3ccc4nn[nH]c4c3)CCOc3ccccc3C(=O)N(CC1)CC2 643575331 PKCSDXNWPXTLIJ-UHFFFAOYSA-N 491.592 3.532 0 40 JHAB CC(C)(C)CC(=O)N1CCN2CC(=O)Nc3cc(-c4ccc(F)cc4F)ccc3OC[C@H]2C1 1772594737 VLQAIKZLZGYCJQ-GOSISDBHSA-N 457.521 3.912 0 40 JHAB O=C(NC1CCCC1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)COc3cc(F)ccc3F)CC1)C(=O)N2 2055771925 JRMWSTUDMRDENN-RUZDIDTESA-N 497.542 3.991 0 40 JHAB COc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)ccc4n23)c(C(=O)O)cc1OC 877099 FMQMAINGHGQZKJ-UHFFFAOYSA-N 466.519 3.946 0 40 JHAB Cc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1C 914853 AOILUWONJSSDMC-UHFFFAOYSA-N 491.569 3.702 0 40 JHAB CC(=O)c1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2ccco2)c1 931214 SDFNPFCYHLQXOL-XMMPIXPASA-N 454.486 3.977 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)cc1S(=O)(=O)N1CCOCC1 1238049 LBPCDLCIQRHHJQ-UHFFFAOYSA-N 456.520 3.537 0 40 JHAB COc1cccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1 1376275 GROOCDCQBXOOCH-SANMLTNESA-N 499.527 3.712 0 40 JHAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N32)c1 2104789 AFUUQXZOMDAGHU-VBOOUTDYSA-N 481.552 3.595 0 40 JHAB biogenic CSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3)c(O)n2)c1 2699265 OTCYBPHJSIPTIZ-UHFFFAOYSA-N 461.590 3.776 0 40 JHAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)c1 2723526 YFWYPNCKSSXLCL-UHFFFAOYSA-N 494.529 3.831 0 40 JHAB Cc1sc2ncnc(SCC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1C 3308485 HFMLQCIWBJSFRR-MDWZMJQESA-N 488.660 3.545 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc(CC)cc3)n2N)cc1 3351317 LJJCMEUHTPJQPH-UHFFFAOYSA-N 470.624 3.578 0 40 JHAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl)N1C(=O)c2ccccc2C1=O 3378786 AZLSKXLJTFFERP-INIZCTEOSA-N 497.857 3.946 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3cc4c(cc3c2=O)OCO4)cc1 8603632 DOIRPLUBKGHCHA-UHFFFAOYSA-N 490.537 3.819 0 40 JHAB aggregator CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(OC)c2)N3)C1 8722321 NIIBPQUSZMYJFS-MRXNPFEDSA-N 482.356 3.594 0 40 JHAB CCNC(=O)NC(=O)[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccccc1 8727613 YIGAJTNEYDGOIN-NRFANRHFSA-N 464.595 3.542 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 8755546 SWNSKZKSRILJMR-RCZVLFRGSA-N 463.534 3.876 0 40 JHAB O=C(/C=C/c1nc2ccccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8862113 GHBQGMMJHUJUFX-ZHACJKMWSA-N 477.977 3.858 0 40 JHAB CCN(CC)CCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918232 OUNJJDDBLWCWTO-NDEPHWFRSA-N 487.604 3.870 0 40 JHAB biogenic C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 8936939 RFECKHDSPQPOJS-XMMPIXPASA-N 472.492 3.684 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1 8995106 WINLZYSTQSVSRV-VWLOTQADSA-N 494.617 3.703 0 40 JHAB Cc1csc2nc(CSc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4o3)cc(=O)n12 9166448 VTFCURMQGBJMQZ-UHFFFAOYSA-N 476.605 3.673 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 9203043 NMZIMKHGRBRENV-UHFFFAOYSA-N 479.514 3.595 0 40 JHAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)c2cc1OC 9228312 DBDYSRDENXKHBE-UHFFFAOYSA-N 487.512 3.998 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1S(=O)(=O)N1CCCCC1 9245367 RJNKXHUJOCGOJD-UHFFFAOYSA-N 486.619 3.874 0 40 JHAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 9289564 GJCBULXZKKXVJT-NRFANRHFSA-N 453.495 3.541 0 40 JHAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C)c1C 9390725 YECHIFVURRSRFG-KRWDZBQOSA-N 468.579 3.866 0 40 JHAB CC[C@H](Sc1nc2nccnc2c(=O)n1Cc1ccc(OC)cc1)C(=O)Nc1ccc(F)cc1 9405168 CGJXXBUSBRGSTR-IBGZPJMESA-N 479.537 3.892 0 40 JHAB CCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9435577 MDSUEOBWIPQWGO-UHFFFAOYSA-N 471.598 3.834 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C(F)(F)F)c3)o2)cc1 9518604 VTRFLIHFRWEILB-UHFFFAOYSA-N 493.467 3.708 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)c1 9539556 UADIFUCKFZFTSO-UHFFFAOYSA-N 474.608 3.618 0 40 JHAB C[C@@H](OC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)C(=O)N1CCCC1 9539756 OJZRRRBHDDKAAZ-QGZVFWFLSA-N 467.953 3.585 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3cn4ccccc4n3)o2)c1)N1CCCCC1 9549001 YKHQEMAHRMLFIF-UHFFFAOYSA-N 455.565 3.851 0 40 JHAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N(CCc1cccs1)Cc1cccs1 9607765 GVDHQLCKJNHOMK-UHFFFAOYSA-N 494.635 3.855 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C/c1ccc(OC)cc1OC 9613365 PONKEZLFOLEWPM-CSKARUKUSA-N 456.539 3.990 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1ccc(F)cc1F 9632807 XMAQAGUSQKATOD-UHFFFAOYSA-N 450.397 3.557 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1cccc(C(F)(F)F)c1 9660684 NHSJZRPCKGXOEO-UHFFFAOYSA-N 488.853 3.917 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4OC)C3)cc2)cc1 9683579 BZMQFZSXLQGELD-SFHVURJKSA-N 459.502 3.948 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCCCC4)cc3)C2=O)cc1 9847177 LKRYOIAGBUWBPQ-HHHXNRCGSA-N 478.593 3.957 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)nc2c1 9847644 BHQREIOXBARAAR-RDJZCZTQSA-N 456.589 3.694 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9952373 KBPHYAZYTODZRM-UHFFFAOYSA-N 452.532 3.555 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 10281557 HSYCVVVSPIBYFE-UHFFFAOYSA-N 455.624 3.777 0 40 JHAB CCOc1ccc(-c2ccc(OCCNC(=O)c3ccc(I)cc3)nn2)cc1 10336154 RKWZRWJHGAMBFO-UHFFFAOYSA-N 489.313 3.956 0 40 JHAB C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12137702 PTIZYSQRLGAXKG-LJQANCHMSA-N 466.559 3.781 0 40 JHAB CCOc1ccc(CCNC(=O)c2nc(-c3ccc(Br)o3)no2)cc1OCC 12412191 LOYVBAJYJWAERL-UHFFFAOYSA-N 450.289 3.862 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 12489328 QKGKWDYMPZTNIO-QPPBQGQZSA-N 477.586 3.548 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)CC2 12599177 XDMSOQRCMPCDTF-UHFFFAOYSA-N 478.998 3.730 0 40 JHAB Cc1nc(COc2ccccc2C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cs1 12788308 UOUXIACPPFLXJD-UHFFFAOYSA-N 473.620 3.788 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1 12796553 QWXYKTIKVJKWIQ-UHFFFAOYSA-N 463.987 3.518 0 40 JHAB CCOc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC(F)F 12825658 NCYODOCMKOQZBQ-UHFFFAOYSA-N 455.479 3.828 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3ccccc3SC[C@@]3(C)NC(=O)NC3=O)s2)cs1 12974490 VBFONERBFUTLTE-OAQYLSRUSA-N 472.617 3.800 0 40 JHAB Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1 13031660 MLEJOCHQKGJUQU-OAHLLOKOSA-N 490.931 3.968 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c3c(nc4ccccc24)CCCCC3)NC(=O)N[C@@H]1CC 13039486 JHOYZBMOIWQCAQ-QGZVFWFLSA-N 451.523 3.569 0 40 JHAB Cn1c(=S)n(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc21 13071717 QHXIJZSYLSSTTC-UHFFFAOYSA-N 456.637 3.552 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 13108288 RZYSPDDBBJDNNG-OAHLLOKOSA-N 492.598 3.876 0 40 JHAB COc1ccc([C@H](CNC(=O)CCc2c(C)nn(-c3ccccc3)c2C)N2CCOCC2)cc1 13113220 OJDWEPBQVPYXMN-SANMLTNESA-N 462.594 3.620 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)[C@H]3CC(=O)N(c4cccc(C)c4C)C3)n2)cc1 13134103 XNYOJFDWCBAFPN-SFHVURJKSA-N 479.558 3.970 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 13141436 PUELDZZDYWYSDM-IAGOWNOFSA-N 474.579 3.582 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1 13505704 FEPZKMYTFIHPRL-PXDATVDWSA-N 482.581 3.509 0 40 JHAB C[C@H](SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1c(F)c(F)cc(F)c1F 13572496 NAYFUMDMDRRTOG-TUAOUCFPSA-N 485.528 3.869 0 40 JHAB COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc3nonc23)c2c[nH]c3ccccc23)cc1 13728774 SFQZBTJKKXUPDF-SFHVURJKSA-N 455.474 3.600 0 40 JHAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 14017670 NZRRIIAVXHWTEM-UHFFFAOYSA-N 488.522 3.534 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@@H]1CCCN12 15990379 FHIXKGYRGKAFAC-VKDGWMQASA-N 469.463 3.551 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccccc4n3)[C@@H](c3ccc(F)cc3)C2)cc1 16048073 VMDLKUMAYHZJLV-OAQYLSRUSA-N 489.532 3.707 0 40 JHAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1 16684468 ZVUAIUWJYDQJQI-UHFFFAOYSA-N 459.454 3.540 0 40 JHAB C[C@H](O)Cn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)nc2cc(Cl)ccc2c1=O 17049865 XPYJEFLMVNESAS-WDEREUQCSA-N 453.898 3.828 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCN(Cc2ccccc2)CC1 18543285 JNWHYRHIDHXGAS-UHFFFAOYSA-N 486.041 3.920 0 40 JHAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1 20083549 YFUFSDDIJJIUDO-HYBUGGRVSA-N 461.614 3.506 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 20464053 LYIVDCCDLKARIB-LIONHTAISA-N 471.557 3.977 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1C 22268651 HYBXBYAOQGGCAF-DEOSSOPVSA-N 495.601 3.880 0 40 JHAB CCCCOc1ccc(C(=O)[C@H]([C@H](c2ccccc2)N2CCOCC2)N2CCOCC2)cc1 22580863 SNGHKPGBEIVJPH-UIOOFZCWSA-N 452.595 3.823 0 40 JHAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1 22908131 VPKOPSGLUMRPMT-OAQYLSRUSA-N 453.995 3.934 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929522 YCXFMVXRYWODOW-HHHXNRCGSA-N 484.604 3.646 0 40 JHAB CC(=O)NCCCc1ccc(-c2csc(NC(=O)Cc3csc(NC(=O)C4CC4)n3)n2)cc1 23056084 OUSKLPPIZALAPB-UHFFFAOYSA-N 483.619 3.865 0 40 JHAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc23)N2CCOCC2)cc1Cl 23107758 ZBCDXIDZXIBNSE-QHCPKHFHSA-N 451.954 3.930 0 40 JHAB COc1ccc(-c2noc(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)n2)c(OC)c1 23989391 WZRFBLRRNKDUMR-HHHXNRCGSA-N 484.512 3.944 0 40 JHAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(Br)ccc2F)CC1 25155081 RWZDSJFUXDOIAT-GOSISDBHSA-N 469.738 3.914 0 40 JHAB CCOc1cc(C(=O)Nc2cccc(Cn3ccnc3)c2)ccc1OCC(=O)N1CCCCC1 25171300 PDBWQFMEGUVKAZ-UHFFFAOYSA-N 462.550 3.974 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](C)N3CCc4ccccc4C3)cc2)cc1 25636748 SUAXHUMEZZKYEU-IBGZPJMESA-N 479.602 3.673 0 40 JHAB CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 31456421 DNSAKUGJOSFARZ-FOMYWIRZSA-N 458.595 3.689 0 40 JHAB in-vitro CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)N(C)Cc4ccco4)c3c2)cc1 31458344 GTUSHKDVKHEUGE-UHFFFAOYSA-N 481.530 3.593 0 40 JHAB C[C@H](NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)c1ccc(-n2cncn2)cc1 32411685 QSPFBWZLBZQXRV-INIZCTEOSA-N 458.971 3.885 0 40 JHAB Cc1cc(OCc2nnc(SCc3cc(=O)c4cc(C(N)=O)ccc4[nH]3)n2C)ccc1Cl 33007488 CTMYCKBAWQUWRS-UHFFFAOYSA-N 469.954 3.589 0 40 JHAB COc1ccccc1N1CCN(c2ccnc(SCC(=O)Nc3cc(F)ccc3F)n2)CC1 33309903 XWGWWNIYMOVNEQ-UHFFFAOYSA-N 471.533 3.821 0 40 JHAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)c1 33325881 BKXNLMSUNXNBLL-NRFANRHFSA-N 466.563 3.737 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C)cc3)nc(O)c2C1 33331771 PHISSFCUKZQEOO-UHFFFAOYSA-N 450.564 3.788 0 40 JHAB CCSc1nnc(NC(=O)[C@@H](C)Sc2ccc(NC(=O)/C=C(/C)C(=O)O)cc2)s1 37018961 HZBVPPZBCXFQSO-DWOQACPDSA-N 452.583 3.739 0 40 JHAB Cc1ccc(F)cc1NC(=O)Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O 38487397 UDCBFMBGGUOSAB-UHFFFAOYSA-N 450.861 3.550 0 40 JHAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O 44841224 HIYKYWKNCYVZRV-UHFFFAOYSA-N 469.847 3.511 0 40 JHAB COc1cc2[nH]c(=O)c(CNc3ccc(N4CCOCC4)c(Cl)c3)cc2c(OC)c1OC 57709770 LFVVGHXHYXEMNG-UHFFFAOYSA-N 459.930 3.656 0 40 JHAB O=C(CN1CCCC[C@@H]1[C@H](O)c1ccccc1)Nc1ccc(I)cc1 58174242 JXRRIUVJRZTADX-UYAOXDASSA-N 450.320 3.818 0 40 JHAB O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 59474767 PGQOLNYDBKEGNG-UHFFFAOYSA-N 499.643 3.854 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)cc1 59475187 OJEDXUTUQRGCPG-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 67204771 LWGWBJFNQCIXKH-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)NCc1ccc(Cl)cc1 67207164 TUPHBLQARXZSFV-UHFFFAOYSA-N 474.369 3.896 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 95100970 YGGCQAKGPVPKGX-RUZDIDTESA-N 463.578 3.821 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 96190121 BPYZIYVNRNZOGH-TVQWTUMOSA-N 488.971 3.940 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1 140576213 GLBRPIJVKSEZEC-UHFFFAOYSA-N 465.575 3.967 0 40 JHAB CC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(Br)cc4Cl)C3=O)CC2)cc1 215740833 GAUNQVMUAGTEMO-FQEVSTJZSA-N 490.785 3.759 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224639336 GJURRWLFKWQXNP-LJQANCHMSA-N 494.057 3.683 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(F)c3)S(C)(=O)=O)cc2)c1 224801437 AADNSUXSHMQOQC-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225542133 QNLXOCNZMKQLRK-AREMUKBSSA-N 497.595 3.757 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc21 225714141 AXRAWTDCNYRFAJ-UHFFFAOYSA-N 482.587 3.770 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 225984613 BPSSWZSXQSOFTH-UHFFFAOYSA-N 452.532 3.788 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@H]3C)CC2)cc1 226074716 BRBJSJZGBUGARD-OAHLLOKOSA-N 493.423 3.836 0 40 JHAB COc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc1OC 254303534 VDRBZRGRMAIQJR-UHFFFAOYSA-N 473.510 3.846 0 40 JHAB CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1 256070670 ZLVXBBHTMQJRSX-LLOSZVIFSA-N 465.638 3.553 0 40 JHAB CCCn1cc(Cl)c(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(N)=O)CC2)n1 257234105 GSDGGPZVLMBHNK-UHFFFAOYSA-N 453.370 3.777 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260902604 DXTGXOMLVFGVLA-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260922033 GSTWFTUNYDPOHH-OALUTQOASA-N 494.057 3.746 0 40 JHAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cccc(OC)c21 408605444 KEYGWOFKRYOVSH-UHFFFAOYSA-N 463.321 3.805 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)C(=O)NC1CCCCC1 408609419 NIFQPFFKQDPSOT-LJQANCHMSA-N 489.613 3.553 0 40 JHAB CCCc1nc(S/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)O)n[nH]1 408631146 FGKKNQJNDRVORP-WQLSENKSSA-N 475.308 3.597 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 408650277 ARIDNWCALOYETM-CUARHSKXSA-N 472.541 3.909 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408666317 YIDGVYPHIIZASQ-GOSISDBHSA-N 454.523 3.783 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409039346 QMCMJKQWROQCQU-FVIVVMBBSA-N 492.597 3.596 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCCC2 409130164 ILWBHBGERXSSHZ-UHFFFAOYSA-N 464.609 3.825 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 409263812 MSKXAYDMNMOFIW-UHFFFAOYSA-N 481.574 3.669 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)C1=O 1115869264 FJJBZHVPHNHTOQ-GDLZYMKVSA-N 496.567 3.573 0 40 JHAB CCOC(=O)c1n[nH]c(-c2cccc(CNC(=O)N[C@H]3c4cccc(F)c4CC[C@@H]3C)c2)n1 1685174632 OAJDKTMTMZBPBY-VBKZILBWSA-N 451.502 3.910 0 40 JHAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)c2ccc(-n3cccn3)nc2)c1 1848355816 VIZYEAZXLOZDBC-JOCHJYFZSA-N 469.549 3.776 0 40 JHAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1 667165 XZQCZZCMBWNKLK-UHFFFAOYSA-N 499.614 3.549 0 40 JHAB COc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2c(Br)cc(Br)cc21 684589 FCSGLUXDVYRWSY-KRWDZBQOSA-N 455.102 3.633 0 40 JHAB CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(I)cc1 944344 UEBHWVYROPKEFX-SFHVURJKSA-N 477.302 3.957 0 40 JHAB CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C(N)=O 996326 MQAMXASPPHYALS-UHFFFAOYSA-N 453.284 3.643 0 40 JHAB Cc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cc(C)ccc5C)c4[nH]3)CC2)cc1 1324573 RZMJMNVFKMUARM-UHFFFAOYSA-N 456.550 3.508 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccc(Br)cc3)o2)CC1 1328704 RSKKJZMUNIEJQZ-UHFFFAOYSA-N 489.395 3.949 0 40 JHAB COc1ccc(C(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1OC 1359546 RDYZQJHBNJWWBE-OAQYLSRUSA-N 450.535 3.984 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)cc1 1438084 FRXMEEUTPRVZSH-UHFFFAOYSA-N 458.426 3.614 0 40 JHAB CC1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)CC1 2720026 NVHPWESUAUCEDC-UHFFFAOYSA-N 480.453 3.994 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCCCC4)nnc23)cc1 3297600 WVGRFZQCINGNBO-UHFFFAOYSA-N 461.591 3.896 0 40 JHAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c1 4093365 VJVXRFATSMYGCW-VWLOTQADSA-N 474.561 3.855 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)c1 6599977 GFTOFYQVWBSVJO-UHFFFAOYSA-N 470.551 3.508 0 40 JHAB O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8719161 NQGKGQRQYQNNPR-UHFFFAOYSA-N 495.985 3.805 0 40 JHAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1nnc(SCC(=O)OCc2ccccc2)s1 8855226 IDJSCCOGXWXKJQ-CLFYSBASSA-N 455.517 3.754 0 40 JHAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1 9130611 LQRVWXOCENAARE-YYDVJCTNSA-N 492.626 3.858 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)c1 9263319 OVMBLKBEBBTEHC-HZHRSRAPSA-N 484.512 3.544 0 40 JHAB CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc2C1 9263462 VJPYJFRVKAAFRN-UHFFFAOYSA-N 484.025 3.601 0 40 JHAB Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)NCCc1ccc(Cl)cc1 9410284 GWFXVBBDYZZLDP-UHFFFAOYSA-N 474.995 3.951 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(C)cc2C)cn3C)CC1 9435400 HDQFPPVSXCZLJK-UHFFFAOYSA-N 471.598 3.659 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)C3CCCCC3)sc2NC[C@@H]2CCCO2)cc1 9579670 KWBCKNLYNOJVRI-INIZCTEOSA-N 484.665 3.982 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1 9724451 DDCNNEIHGUCNTM-KRWDZBQOSA-N 457.556 3.652 0 40 JHAB NC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)C1 9782465 CEUXQFYJKYZDIV-OAHLLOKOSA-N 469.592 3.890 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 9782835 JDIGQIZGSQAEHX-UHFFFAOYSA-N 465.575 3.849 0 40 JHAB Cc1ccc(NCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9795551 FOGLAYFOQDNGID-UHFFFAOYSA-N 465.575 3.734 0 40 JHAB O=C(CSc1ncc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9953793 DEYUWVBASWEPRI-UHFFFAOYSA-N 495.985 3.759 0 40 JHAB Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl 9959866 VTAOZDGESDJENM-UHFFFAOYSA-N 488.393 3.878 0 40 JHAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=S)NC(=O)c2cccc(Cl)c2)c1 9971593 ZKYAAIWKIZPPIL-UHFFFAOYSA-N 475.014 3.785 0 40 JHAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)C1=O 10422831 ASPKGFGYZFENNJ-HXOBKFHXSA-N 484.484 3.764 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3N3CCCCC3)CC2)cc1 10898975 GFFZPAAGOBPSQK-UHFFFAOYSA-N 485.650 3.745 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 10901253 IIXPVOZUFXSPAK-UHFFFAOYSA-N 483.565 3.735 0 40 JHAB COc1ccc(Cn2nnnc2S[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 11622955 PTXNPFQNOOENQB-LBPRGKRZSA-N 453.446 3.748 0 40 JHAB CCC[C@@H](CNC(=O)COC(=O)c1cccc(-n2cnnn2)c1)c1ccc(Cl)cc1Cl 12096594 FBOKQNVWEWUTME-HNNXBMFYSA-N 462.337 3.826 0 40 JHAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C)N[C@]3(C(=O)N(C/C=C\c4ccccc4)c4ccccc43)[C@@H]2C1=O 12417426 MBDBZKCQRBCWCM-CPFMVGATSA-N 493.563 3.748 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 12486552 ITJLOLFJOUOIDB-JYFHCDHNSA-N 489.572 3.642 0 40 JHAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 12614126 XHYKTAXVASPWQM-HHHXNRCGSA-N 488.613 3.958 0 40 JHAB Cc1cc(NC(=O)CCNS(=O)(=O)c2ccccc2Br)ccc1Br 12772554 RNCBLGKBMCYYOQ-UHFFFAOYSA-N 476.190 3.827 0 40 JHAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(N3C[C@@H](O)C[C@@H]3C(N)=O)c2c1C 12851090 QEYDZXLSZFVSFP-DZGCQCFKSA-N 493.452 3.788 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2c(F)cccc2Cl)N(C)C)cc1S(=O)(=O)NC1CCCC1 12888590 VCOYSRRLOMHGLF-IBGZPJMESA-N 498.020 3.741 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12895352 AHXIUWDEMVAIKS-KKSFZXQISA-N 487.585 3.647 0 40 JHAB CCN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccc(OC)cc4)c3)sc2C1 12932083 OQWRDIHSXOPLQL-UHFFFAOYSA-N 486.619 3.607 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1 13037835 SFSFARJZQJCJCU-VXKWHMMOSA-N 454.596 3.928 0 40 JHAB CCCCn1c(CCC(=O)Nc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13059844 JRJHXUONUYPJQH-UHFFFAOYSA-N 484.622 3.737 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 13062691 QIEVPDAQJIRVFZ-UHFFFAOYSA-N 460.519 3.654 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 13141044 XZKJJPWDVAQDFG-UHFFFAOYSA-N 455.590 3.946 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13150793 GISGCTSFYBXYHO-VWLOTQADSA-N 493.560 3.830 0 40 JHAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506814 LERHIAUYTNPOQA-VWLOTQADSA-N 477.536 3.977 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2ccccc2F)cc1 13509030 LNTLTOHYEBBSSX-AREMUKBSSA-N 489.551 3.670 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(C)c(Cl)c2)cc1 13670734 CVMFADFTUXHHNC-UHFFFAOYSA-N 464.031 3.754 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 13856735 OZRQLFRRVMVYIE-PXNSSMCTSA-N 450.535 3.600 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106235 FQHCUBBWNWRYDP-LBPRGKRZSA-N 459.312 3.767 0 40 JHAB CN(Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1)S(C)(=O)=O 14397196 JSVQITLRJZIAJP-UHFFFAOYSA-N 486.977 3.980 0 40 JHAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(S(=O)(=O)N(C)C)ccc4C)cc3C2=O)c1 15311951 GPPLAAZXERKXTB-UHFFFAOYSA-N 491.569 3.915 0 40 JHAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)[C@H]1COc2ccccc2O1 15587586 JPCICBUXQUPJAD-XMSQKQJNSA-N 466.877 3.994 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 16188154 BZKVPNHZKOHXGB-UHFFFAOYSA-N 454.829 3.766 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)C1(c2ccccc2)CCC1 16376342 FJQHPHRZBJWNPX-UHFFFAOYSA-N 482.577 3.924 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1N1CCN(c2ccc(F)c(Cl)c2)CC1 17297381 DOVVXELIJSAJCC-UHFFFAOYSA-N 470.932 3.837 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1F 18838722 UESQGSRFZNCSAZ-OAHLLOKOSA-N 486.521 3.897 0 40 JHAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005505 USZJJYGHNUURQI-QFIPXVFZSA-N 484.574 3.631 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1OC 20024807 PSDHBZMLTXEWNQ-QGZVFWFLSA-N 484.574 3.682 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccccc3C)nc(O)c2C1 20467756 YCMUCZMDKQXNPV-UHFFFAOYSA-N 450.564 3.788 0 40 JHAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N4CCN(CCc5ccccn5)CC4)c(C)c3cc12 20647977 XMJNBZQTKRLWBN-UHFFFAOYSA-N 459.546 3.789 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 21632435 HRWIZWXLAIKUAL-UHFFFAOYSA-N 469.010 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1C 22247156 FYGPKUJZQWIPTM-HSZRJFAPSA-N 452.576 3.552 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N(C)CC(=O)Nc4cccc(F)c4)CC3)c2c1C 22423923 PFCPSEHBTWOBOZ-UHFFFAOYSA-N 455.559 3.761 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@H](C)c3cccc4ccccc34)CC2)c1C 22793658 YURJJYDEDFAOQJ-JOCHJYFZSA-N 458.606 3.890 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)cc1OC 23956618 SYNOFDAPAQLDBS-MHZLTWQESA-N 487.512 3.606 0 40 JHAB O=C(NCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(F)cc1 24132617 MQLZWYYCGLBKLV-UHFFFAOYSA-N 467.491 3.768 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NC(C1CC1)C1CC1 24970761 YCZKVJFCHSZZJC-UHFFFAOYSA-N 494.617 3.512 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nccn2-c2ccc(Br)cc2)C1 24976166 KTXTWTGOOFTDOR-CQSZACIVSA-N 452.374 3.529 0 40 JHAB Cc1cc(-n2c(C)cc(-c3csc(CN4C(=O)c5ccccc5S4(=O)=O)n3)c2C)no1 25667602 NFJNTYOREBQOON-UHFFFAOYSA-N 454.533 3.859 0 40 JHAB O=C1CSCN1CC(=O)N(C[C@@H]1CCCO1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 26131839 HJBKGZXOKUAVTA-HNNXBMFYSA-N 471.526 3.874 0 40 JHAB O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCC2)c1ccc(Cl)cc1Cl 27664600 HDRHUMXEMKLQON-LLVKDONJSA-N 473.403 3.713 0 40 JHAB O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 27936960 OQFSPXLBJDMMQA-UHFFFAOYSA-N 471.486 3.675 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 29380753 FGCVLMZUGYHABF-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB CCCNC(=O)CN1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)CC1 29974456 DXRZHJBKSSFBGE-ZPHPHTNESA-N 458.562 3.599 0 40 JHAB CN(C)c1nc2cc(C(=O)NCc3nnc4ccccn34)sc2n1-c1ccc(Br)cc1 32921977 WUBDOTATOIPWHP-UHFFFAOYSA-N 496.394 3.888 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 33937154 FDFIWKWVJGZHSW-FYYLOGMGSA-N 462.554 3.749 0 40 JHAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 35224432 VGEHIZAWOWIWDW-CROMWVBPSA-N 456.329 3.733 0 40 JHAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 35361317 LVZNVGXDIBZHPV-ROASSDETSA-N 496.648 3.850 0 40 JHAB biogenic Cc1cc(C)cc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 41077598 GXQBYEOPRJQGPH-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB COc1cc(CNC(=O)N[C@H](CN(C)C2CCN(C)CC2)c2ccccc2)ccc1OC(F)F 58152980 IZSRTBJLJQMZTL-OAQYLSRUSA-N 476.568 3.863 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1 59246203 FCVGHNRFUBMXMY-JNWJWRTLSA-N 496.588 3.944 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205177 UWYHWOQSQGOBAH-XMMPIXPASA-N 496.995 3.536 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)CC1 67217365 BZOJIFGNNKXAAT-UHFFFAOYSA-N 485.631 3.958 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67689637 RRTABJVKSSSHIA-JOCHJYFZSA-N 489.403 3.905 0 40 JHAB NNc1nc2c(N3CCN(C(=O)c4cccc(Br)c4)CC3)c(Cl)ccc2s1 72230218 NJHGZGQPSSYOGM-UHFFFAOYSA-N 466.792 3.960 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cccs4)nc3c2)c(=O)n(-c2ccccc2)n1C 95351264 JVDHYNHBIDUFNM-UHFFFAOYSA-N 465.560 3.890 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100786937 XDVDTNLLGKCZCX-MHMGUWTGSA-N 469.585 3.630 0 40 JHAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2CC 100821097 FTJVCBAEZMRMTD-FCQUAONHSA-N 459.593 3.647 0 40 JHAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NS(=O)(=O)c1ccc(C(=O)OCC)cc1 102972197 CPEQGDGXIJXTEI-UHFFFAOYSA-N 471.535 3.525 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1 107835601 IAUWWEKBXXJMFI-UHFFFAOYSA-N 464.587 3.779 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)Cc2ccccc2)c1 108934421 QZZVXYZBICZJQH-UHFFFAOYSA-N 482.558 3.736 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1 138833700 GOTUIIKJARJVOR-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 139021135 HQHRXMJOGTWWMJ-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)s1 222944801 XMBPAWQLNYHGRV-KRWDZBQOSA-N 476.605 3.554 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O 224073335 NVDGKYJIVBVWJN-UHFFFAOYSA-N 457.017 3.803 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225059933 UGSXNWAZGHSDGB-GVAUOCQISA-N 493.648 3.892 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225156386 ZJZFNHSBXDZUBK-QHCPKHFHSA-N 463.578 3.705 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2cc(Cl)ccc2OC)cc1OC 225193977 PGQFVPAIUALAGF-HNNXBMFYSA-N 485.002 3.722 0 40 JHAB O=C(O)CCCCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2nc(O)sc2[C@H](c2ccco2)[C@H]31 226927604 FLCCNUYNBCEBCN-PUAXEYAWSA-N 488.587 3.560 0 40 JHAB O=C1CCC[C@]2(CN(C(=O)C3(c4ccccc4F)CCOCC3)C[C@H]2c2ccc(F)cc2)N1 257258591 KURKIIFVLDPSHC-HFZDXXHNSA-N 454.517 3.678 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCSC3CCCC3)Oc3ccc(C)cc32)cc1 260772775 WJXUEIQUFIWVND-HSZRJFAPSA-N 490.647 3.752 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261009320 TZQOTEGHOOHDNO-QPPBQGQZSA-N 487.666 3.526 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408584854 VYHYETXXJOCNPA-QGZVFWFLSA-N 479.440 3.987 0 40 JHAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408598163 XOESMKQDARCJBL-FQEVSTJZSA-N 459.365 3.977 0 40 JHAB 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(c2cccc(Cl)c2)C1 408642074 NQILBPJHXSLBFP-IKTUDFLQSA-N 476.916 3.610 0 40 JHAB CCN(c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701978 ILFQRUJJROMZGT-UHFFFAOYSA-N 469.588 3.975 0 40 JHAB CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 409096517 KLBMUNKKWODXTF-SXGWCWSVSA-N 496.276 3.931 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1OC 409211066 MKEKGYQCMLHSPV-BKUYFWCQSA-N 498.557 3.875 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OC(C)C)c(Br)c2)C1=O 409241981 PMCQFFICUQGWHM-GZTJUZNOSA-N 488.338 3.776 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c1 409320009 APWYLTGZSJVZQT-UHFFFAOYSA-N 454.548 3.896 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc2)CC1 523175375 TZDHMYWKJUMOPJ-UHFFFAOYSA-N 487.597 3.737 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCn2ccnc2C)Cc2ccccc21 643551237 XKAZQMDSMWUSMI-UHFFFAOYSA-N 488.636 3.654 0 40 JHAB CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)/C=C/c2ccccc2)CC(=O)N1 643559567 YOVQIWHRNRIBMV-YYVWFHOOSA-N 498.023 3.925 0 40 JHAB NC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCCC2 1891289 CCHKRAXJZCSLIS-UHFFFAOYSA-N 464.576 3.586 0 40 JHAB CC[C@H](c1nnc(SCC(=O)NCCc2ccc(F)cc2)n1Cc1ccccc1)N(C)C 2618885 XTRFKHPCQQIJRU-OAQYLSRUSA-N 455.603 3.929 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccccc3)c(OC)c2)cc1 3262052 RDRDROYFKCIIOR-UHFFFAOYSA-N 457.577 3.991 0 40 JHAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N1CCc2ccccc2C1 3378960 DCKQPOVBIBOSJW-UHFFFAOYSA-N 498.630 3.588 0 40 JHAB CC1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)CC1 6148937 LBDKLTYXYHQQRW-QHCPKHFHSA-N 464.570 3.612 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@@H]3C)cc2c1 6178089 MVDWLBOOVPOSQJ-CTIGNXTNSA-N 470.577 3.851 0 40 JHAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 8587309 JTKIWPZKNMITAD-HNNXBMFYSA-N 497.958 3.924 0 40 JHAB CCOc1cc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc(OCC)c1OCC 8605457 VFVBRXWKKXZBIG-UHFFFAOYSA-N 459.524 3.582 0 40 JHAB CC(C)C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 8831699 ZURMJFNOLBZBQE-UHFFFAOYSA-N 451.017 3.833 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCN(C(=O)c2cccs2)CC1 9056160 VTIZMLNFAOSYDO-UHFFFAOYSA-N 471.583 3.557 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1 9412615 WBPODFRBAGEHKG-QGZVFWFLSA-N 470.551 3.951 0 40 JHAB Cn1c(=O)c2c(-c3cccc(Br)c3)n3c(c2n(C)c1=O)[C@H](c1ccccc1F)OCC3 9420841 XVAGNWYQJLGPQH-NRFANRHFSA-N 484.325 3.727 0 40 JHAB COc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 9464723 GYGDBQISYFOHGW-UHFFFAOYSA-N 493.585 3.660 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1 9491829 OKSIAIXYMPSVCL-UHFFFAOYSA-N 478.910 3.895 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(OCc2ccccc2)cc1 9612555 UZLHHAKFFPLYKS-XMMPIXPASA-N 468.513 3.849 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 9669944 ZBKUWXAAJQWURQ-UHFFFAOYSA-N 474.579 3.788 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 9671019 XSALWNLOZGLESH-SGWGQVFISA-N 478.549 3.868 0 40 JHAB COc1ccc2cc([C@H](C)C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)ccc2c1 9671434 PEQHAVCPSSRGPC-SFHVURJKSA-N 468.575 3.920 0 40 JHAB Cc1ccccc1CNC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 9684920 ZPKFFVLAOVPHIH-NRFANRHFSA-N 464.591 3.738 0 40 JHAB COc1ccc(NC(=O)CN2CCC[C@H]2c2cccs2)cc1S(=O)(=O)N1CCCCC1 9818382 ZMHFRGVCTCVEDP-SFHVURJKSA-N 463.625 3.707 0 40 JHAB O=S(=O)(c1ccc(F)cc1)N1CCCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 9832149 RECQHLPTZGMGIL-UHFFFAOYSA-N 454.449 3.689 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 9835250 DNRZKBWTOGWPSE-JOCHJYFZSA-N 453.564 3.672 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 10447715 DWPVQBJSCHNBTL-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CN(CCOc1ccccc1F)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 10999164 GWGPBEWICMGJML-UHFFFAOYSA-N 463.347 3.978 0 40 JHAB COc1c(Br)cc(Br)cc1[C@@H]1NC(N)=Nc2nc3ccccc3n21 12535708 ICVJAHNQDKCNRW-CQSZACIVSA-N 451.122 3.666 0 40 JHAB COc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)NC1CCCC1 12569309 SKUDLMUWIMRRFH-UHFFFAOYSA-N 496.633 3.991 0 40 JHAB C[C@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12768549 PFXBGDRVWSDBFI-GFCCVEGCSA-N 478.348 3.605 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1)Nc1ccc(SC(F)F)cc1 12979658 YFWKPHTYNWZEKZ-UHFFFAOYSA-N 460.491 3.549 0 40 JHAB CC(C)c1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 13040299 SJUFEORNUYXLDK-SFHVURJKSA-N 464.031 3.647 0 40 JHAB CN(C)CCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCCC3 13112778 PTTPPUPAGNCDNR-UHFFFAOYSA-N 496.658 3.677 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)CC1=O 13148238 DHTYQYUCORECGI-FOHAKURESA-N 468.594 3.703 0 40 JHAB COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13503931 GWRNJHFCTMEDTI-DEOSSOPVSA-N 466.561 3.856 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508316 ZGAJHRZVCGOZRM-AREMUKBSSA-N 489.551 3.724 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106233 FQHCUBBWNWRYDP-GFCCVEGCSA-N 459.312 3.767 0 40 JHAB O=C(/C=C/c1ccccc1OC(=O)c1ccccc1)Nc1ccccc1C(=O)Nn1cnnc1 14406069 LWYRFWVJSDPOPF-CCEZHUSRSA-N 453.458 3.533 0 40 JHAB COc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(=O)NC3CCCC3)n2)cc1OC 15610297 UZLIACQRSDDOQY-UHFFFAOYSA-N 464.522 3.998 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cc(C)on3)nnc12 16860749 UUQSEHMSGDJLHS-HNNXBMFYSA-N 490.545 3.517 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2c1CCC2 16916863 FWIBPUXYOGMWFE-UHFFFAOYSA-N 483.615 3.669 0 40 JHAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(Br)c2)c(OC)c1 17086258 XLTAFMYSPQRLNV-IBGZPJMESA-N 470.327 3.985 0 40 JHAB O=C(COc1c(I)cc(Cl)c2cccnc12)NCc1ccccn1 17167628 ZNBXVRSDCUJRAU-UHFFFAOYSA-N 453.667 3.583 0 40 JHAB CSCc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 18005759 XGRJQBDDDJQJQB-UHFFFAOYSA-N 468.648 3.684 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1 19859688 KNUFSBSYSMKNRB-HNNXBMFYSA-N 452.960 3.538 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 19868914 ULICATYPMJQQDU-KRWDZBQOSA-N 450.582 3.744 0 40 JHAB CCc1ccc(OCCOC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 19938643 KKKQZAIYKRXHMH-QFIPXVFZSA-N 452.517 3.846 0 40 JHAB CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc4c(c3)OCO4)nnc12 20530625 YDCDSKBGLGXSIR-UHFFFAOYSA-N 481.578 3.520 0 40 JHAB CCn1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c2ccc(C)nc21 21705205 KQPATLJOVCECTL-UHFFFAOYSA-N 479.890 3.754 0 40 JHAB COC(=O)C1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1 22626294 CCQOEDUZTWMODN-HNNXBMFYSA-N 465.373 3.542 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](C)N3CCc4ccccc4C3)cc2)cc1 25636743 SUAXHUMEZZKYEU-LJQANCHMSA-N 479.602 3.673 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1 26964098 SVJGDEJCWZVAOV-UHFFFAOYSA-N 481.501 3.504 0 40 JHAB Cc1ccc2nc(NC(=O)C[C@H]3SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)sc2c1 32597956 YUPJXMJFPBOQMT-QGZVFWFLSA-N 468.560 3.944 0 40 JHAB COc1ccc(/C=C2/C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)NC(N)=O)cc1 33470606 JEABKCWCRPDGBG-WIZMWCRPSA-N 459.502 3.718 0 40 JHAB CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1 35483931 VTUNQHLLWNKUJN-UHFFFAOYSA-N 499.526 3.790 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)N(C)C)cc1 36729873 IIEYDYFSKQRVML-JTSKRJEESA-N 494.057 3.802 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1Cl)CC(=O)N2 40400092 QKISXIWQTNWBET-JTQLQIEISA-N 474.304 3.893 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1Cl 44883084 OCIWCKVILJZSIE-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1cc(F)ccc1Cl 57426549 JFRMJYHIFJGXSF-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCCc6ccccc65)nc34)n2)c1 57494737 ADSMOPWKMPGMFK-UHFFFAOYSA-N 466.501 3.501 0 40 JHAB CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)[C@@H](C)C(C)C 58027131 FXSPWDPWNIPATM-ZDUSSCGKSA-N 451.452 3.804 0 40 JHAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 58160240 XNPNATOXKDTWJH-MZTACXPWSA-N 468.406 3.939 0 40 JHAB O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 61720217 BAHATNDFPVYNPU-UHFFFAOYSA-N 458.345 3.727 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)N[C@H]1CCc2ccccc21 67291672 JDCAGYCIOFWAOU-NRFANRHFSA-N 464.566 3.775 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689680 CEOWDSLVEGXUTC-AREMUKBSSA-N 492.620 3.695 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 100398730 KMIKMJPDBDCKFY-NYVOZVTQSA-N 460.530 3.942 0 40 JHAB NC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2 102181748 PFYXYFJSIVPIPF-JXKJVBJKSA-N 495.439 3.941 0 40 JHAB NS(=O)(=O)c1ccc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1 102256409 IFDREHXKPRPXMB-DEDYPNTBSA-N 487.459 3.993 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 222668677 GERHPDHNVCBHMN-LJQANCHMSA-N 450.560 3.864 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224254539 QXSZNAZBAQWXPX-XMMPIXPASA-N 485.650 3.627 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224387182 WGKXQCAAPOPNQB-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224667691 AZFLJLUSZQKCLF-LJQANCHMSA-N 491.629 3.657 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)cc1OC 224733211 ZHTUGFGUYXBLKQ-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224852354 MIAOKUCBSGYCIC-UHFFFAOYSA-N 468.550 3.967 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260743600 MOKMDINCPSEHHB-RDTXWAMCSA-N 485.002 3.788 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260787072 KWMZJFFWMPHRPM-JOCHJYFZSA-N 499.677 3.588 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 260868747 DQMQMUBWEPOOIQ-HKUYNNGSSA-N 494.057 3.746 0 40 JHAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NCc4ccccc4)cc3)CC2)c1C 408590034 GTWFASIEXWRQRA-UHFFFAOYSA-N 493.629 3.510 0 40 JHAB O=C(O)CC[C@@H](c1ccccc1)N1CCN(C(=O)c2ccccc2I)CC1 408610597 QLDOSQIPACNQLW-IBGZPJMESA-N 478.330 3.655 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408637884 APBXHCFXQHHBLD-VRIJJIBLSA-N 458.514 3.655 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408659206 MHCYZAOUPGWMEI-HDICACEKSA-N 468.893 3.600 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408667116 QCINYXWIVWMFST-DZFGPLHGSA-N 476.529 3.723 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1 408855305 CAZQAMUAXJGXJL-PBMMVTTKSA-N 496.592 3.668 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2OC)N[C@H]1c1ccc(OC)cc1OC 408993176 VNWLOEHUILCDMR-QHCPKHFHSA-N 499.589 3.922 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 639812 ZYQOTKCRWHRHOG-UHFFFAOYSA-N 459.955 3.645 0 40 JHAB O=C(Nc1ccc(F)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 1335867 ZIDNZVJZZUABPO-IBGZPJMESA-N 453.470 3.652 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3sccc3C)c2=O)=N1 2177321 CEGFGUMQMSYAPB-FBHQFGEZSA-N 482.627 3.957 0 40 JHAB O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 2680348 LXFDNFXNLGHABV-UHFFFAOYSA-N 483.590 3.656 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3263127 QXFXJZQPRZIKDB-UHFFFAOYSA-N 477.586 3.917 0 40 JHAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(Br)cc1 3528885 XDZKXANVSNTYFD-UHFFFAOYSA-N 455.308 3.925 0 40 JHAB Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)CC2)c1 4766512 RWUVQRJTNBWUJW-UHFFFAOYSA-N 482.584 3.512 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6074470 NLHCQPHCQVZXQX-GOSISDBHSA-N 485.997 3.780 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)c(C)c1 8593746 OKSZTJNFHLBONB-UHFFFAOYSA-N 481.512 3.517 0 40 JHAB COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c([nH]c3ccccc32)c1=O 8673458 OXLVRCDCCANRES-UHFFFAOYSA-N 472.954 3.917 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N(C)Cc2ccc(C)o2)nnc1N1CCCCC1 8724638 LJRLXUMXACAHEG-UHFFFAOYSA-N 455.584 3.918 0 40 JHAB CCCCCCNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8791655 NGMRWZYNKVRILD-DQXHVOOISA-N 472.589 3.839 0 40 JHAB biogenic CC(C)(C)c1ccc(OCc2nnc(SCC(=O)Nc3nnc(-c4ccccc4)o3)n2N)cc1 8825862 YFLMFIHHEPDXCP-UHFFFAOYSA-N 479.566 3.649 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 8941660 XHGHVVSYABKDJB-UHFFFAOYSA-N 460.556 3.644 0 40 JHAB COc1ccc(C)cc1CN1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 9117710 GUZPQKLXACWYTL-UHFFFAOYSA-N 493.917 3.939 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2cc(Cl)ccc2c1=O 9167404 WCVCKCSKCVSUKN-ZDUSSCGKSA-N 477.970 3.791 0 40 JHAB COc1ccc(CNc2nc(-c3cccnc3)nn2S(=O)(=O)c2ccc(Cl)cc2)cc1 9195220 ANFMZQONEHRAOB-UHFFFAOYSA-N 455.927 3.851 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)c1 9198011 FEKTVWBQZYFVRQ-MRXNPFEDSA-N 452.536 3.945 0 40 JHAB CCn1c(SCc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)nnc1N1CCOCC1 9365095 XUWHPNMDVXLYRB-UHFFFAOYSA-N 474.637 3.762 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1N1CCCC1=O 9367423 HEAGYEQUYNCKFY-UHFFFAOYSA-N 476.967 3.976 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1ccc(-n2ccnc2)cc1 9378369 JYSBCCUBMYSQKR-QGZVFWFLSA-N 466.588 3.903 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(C)c(C)c1 9408399 DJOWLVPSKAFTKB-ICSRJNTNSA-N 494.038 3.679 0 40 JHAB COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)cc1OC 9415475 PXCJBVYSFXFJII-UHFFFAOYSA-N 481.534 3.557 0 40 JHAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)C1=O 9451679 MGMXGOQGVTYZBO-LMKMVOKYSA-N 466.513 3.527 0 40 JHAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnc(N)s2)cc1OC 9485156 WPOUILLCXLBCDU-IBGZPJMESA-N 482.591 3.966 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)COc2ccc3ccccc3c2)c1 9493640 LGYMKZGGHSTWNL-UHFFFAOYSA-N 455.580 3.954 0 40 JHAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1 9518978 XDQJSOGIANNJQB-UFUQCMIWSA-N 455.562 3.960 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)cc1 9611010 QUTNWCPJYRUGRT-UHFFFAOYSA-N 487.585 3.996 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1C)c1c(C)cc(C)cc12 9925785 MHMADYGZIALVDG-VWLOTQADSA-N 480.590 3.583 0 40 JHAB CCCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 9949094 MWBZUZKSAQXRDU-LJQANCHMSA-N 469.559 3.573 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CC2=O)cc1Cl 11748718 XHGBQVYCUBDHAW-OAHLLOKOSA-N 471.941 3.784 0 40 JHAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc(Br)cc1 11758520 AQRLYCJFMBRCNP-UHFFFAOYSA-N 473.331 3.902 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)NCc1ccco1 12140598 USBZBVOGPMMGQM-UHFFFAOYSA-N 483.493 3.781 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1 12482467 QVDSNQRWPMLEDG-CJFMBICVSA-N 489.601 3.871 0 40 JHAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12486064 OTKLQXSZJRQLEZ-BVAGGSTKSA-N 489.572 3.696 0 40 JHAB COc1c(Br)cc(Br)cc1[C@H]1NC(N)=Nc2nc3ccccc3n21 12535709 ICVJAHNQDKCNRW-AWEZNQCLSA-N 451.122 3.666 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N(C1=CCCCC1)C1CC1 12637970 GWIKCVKTFFRLHK-UHFFFAOYSA-N 457.575 3.784 0 40 JHAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2 12757761 RLBYUGSWQAWUNI-HSZRJFAPSA-N 476.570 3.511 0 40 JHAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c(C)nc2c1 12995705 DRTKRIPSWPQZEF-UHFFFAOYSA-N 493.507 3.717 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 13249508 FVQZWEDGULQVGS-GJZGRUSLSA-N 464.927 3.755 0 40 JHAB O=C1C[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)c2cccc(F)c2)C(=O)N1c1ccc(F)cc1 13644017 YEOJLLRMIMGGTB-FQEVSTJZSA-N 464.424 3.668 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 14190034 ABHARTUKABRECN-IBGZPJMESA-N 455.605 3.801 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(N2CCCC2=O)cc1 14261057 JBLHPIDTNIEINC-UHFFFAOYSA-N 467.522 3.787 0 40 JHAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)COc1ccccc1C 14271414 QFWZGIMXRFLWBQ-UHFFFAOYSA-N 452.565 3.670 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15581880 DDBDSOPTPFKDHK-LBPRGKRZSA-N 459.312 3.767 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868226 HEHPLJSPUSTXPD-UHFFFAOYSA-N 490.025 3.757 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccccc1 20038975 JYCOIOXOQHNBGW-UHFFFAOYSA-N 474.586 3.946 0 40 JHAB COc1ccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4ccccc4)C(=O)N23)cc1 21644007 QNEMVZRRVPFRBE-HSZRJFAPSA-N 484.581 3.946 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@@H]2CCS(=O)(=O)C2)c1 22503520 ZQUZPOWNPGPKEQ-GOSISDBHSA-N 486.594 3.976 0 40 JHAB CCOC(=O)C1=C(COC(=O)CCCOc2ccc(Cl)cc2C)NC(=O)N[C@H]1c1ccco1 24002451 BGHRPZYJIHTNBI-NRFANRHFSA-N 476.913 3.815 0 40 JHAB COCCOc1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)c(C(=O)O)cc1OC 24294020 GZFAPGKINAVHNT-UHFFFAOYSA-N 450.296 3.526 0 40 JHAB CC(CNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)(c1ccccc1)c1ccccc1 24394415 RCRQOPDNVNMBTC-UHFFFAOYSA-N 465.571 3.744 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)c1 29593933 ICZWFZDNSJSEAV-UHFFFAOYSA-N 459.568 3.658 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 29796981 JGXZBBBRMMRVHY-NRFANRHFSA-N 484.599 3.975 0 40 JHAB CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@H]2[C@@H]1C 30884185 RDBVGLHGYXTTIF-ZRZAQEAESA-N 465.585 3.728 0 40 JHAB biogenic,in-vitro Cc1cc(=O)c(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)nn1-c1ccccc1C(F)(F)F 31504061 HIHVMBVMIQCNDD-QGZVFWFLSA-N 468.439 3.580 0 40 JHAB CCCCN(CCCC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCN(C)C3 31808399 IICUDJPDBGRUTK-UHFFFAOYSA-N 459.660 3.745 0 40 JHAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCO3)cc1S(=O)(=O)NC1CCCC1 32496269 QTESJYBUVJKJBD-UHFFFAOYSA-N 452.916 3.551 0 40 JHAB O=C1C[C@@]2(CSc3[nH]c(=O)sc3[C@H]2c2ccccc2O)C(=O)N1c1ccc(Cl)cc1 32594675 AZWGCKMXUDKCTL-IERDGZPVSA-N 458.948 3.983 0 40 JHAB CC(=O)c1cccc(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640871 HWGUUTKVPJVHIX-RTBURBONSA-N 479.421 3.927 0 40 JHAB Cc1nc2c(C(=O)NCc3c(F)cccc3F)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32641934 BKRCALIRZOJRDN-QGZVFWFLSA-N 496.539 3.975 0 40 JHAB Cc1nc2c3ccccc3nc(SCC(=O)Nc3cc(Cl)ccc3-n3cncn3)n2n1 32871543 BBWSJGXUHOSOHO-UHFFFAOYSA-N 450.915 3.551 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc4ccccc34)C2)c1 33648701 YSZZYMPJNDFZIY-GOSISDBHSA-N 454.548 3.896 0 40 JHAB CC(C)(C)c1ccc(C(=O)N2CCN(c3nnc(SCC(=O)NCc4ccco4)s3)CC2)cc1 38488238 CYZUPMKZDVURPM-UHFFFAOYSA-N 499.662 3.800 0 40 JHAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 38828503 QNZSDMHJPLMWHR-ZOWXZIJZSA-N 479.459 3.500 0 40 JHAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1 44166282 XETRDQRTTGKEDK-UHFFFAOYSA-N 466.563 3.920 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccs4)cc3)CC2)cc1 57316601 VPSAUKZYMQEMBE-UHFFFAOYSA-N 480.615 3.846 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1 57426912 GTTNBMOHEMVFHP-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB COc1cccc(CNC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)c1OC 65113466 KPTYHTIITFYCGH-UHFFFAOYSA-N 458.518 3.534 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205163 HYJIMUWKSNKXHQ-JOCHJYFZSA-N 489.403 3.987 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cn(-c4cc(-c5nc(C(C)(C)C)no5)ccn4)cn3)CC2)c1 71768234 VUJAJPRRMWZDCU-UHFFFAOYSA-N 471.565 3.886 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1 89442339 YJNRTOHDBFSBLU-UHFFFAOYSA-N 499.596 3.552 0 40 JHAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCc4ccncc4)cc32)n1 96156501 FBZNVISKWXUWRZ-HSZRJFAPSA-N 466.545 3.976 0 40 JHAB CSCC[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1 96231651 LUMZSASRVRPKBQ-NRFANRHFSA-N 464.595 3.839 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccc(C)c(C)c3)C2=O)cc1OC 96585613 IRXSGROLZZBMNB-FYJGNVAPSA-N 454.548 3.716 0 40 JHAB COC(=O)c1ccc(CNC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 100591948 IMLCPBKHBVXOKH-TWVWUCKLSA-N 478.383 3.757 0 40 JHAB C[C@H]1c2cc3c(cc2CCN1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 102786851 BYNQEWLOSRIVKZ-LIRRHRJNSA-N 471.351 3.862 0 40 JHAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)cc1S(=O)(=O)NC1CCCC1 103299757 WLNCQOMVAZBOMU-JTHBVZDNSA-N 483.634 3.673 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1 139057646 ZWILWAZBSICVCR-OAHLLOKOSA-N 451.361 3.674 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1Cl)c1ccc2c(c1)OCCO2 222889379 CKELRPDQBRAGJT-UHFFFAOYSA-N 499.054 3.707 0 40 JHAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196136 MSWNZTPJRMEYRV-DQEYMECFSA-N 477.634 3.576 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccccc2OC)cc1 223822968 XHZDMZNJIHSIEZ-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1Cl 224776396 OFAHADLSZNVDBB-UHFFFAOYSA-N 494.057 3.807 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c2ccccc2O1 225319204 UPELTGUWBBNWNT-AVRDEDQJSA-N 458.580 3.721 0 40 JHAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1OC(C)C 225524399 KTTIYIRRVSUSNA-FQEVSTJZSA-N 460.596 3.508 0 40 JHAB CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1 225883079 XHNYOSIFXQZMFI-UHFFFAOYSA-N 459.623 3.630 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500418 LHHPGJDXZWUQNR-QUCCMNQESA-N 482.585 3.933 0 40 JHAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)c(O)nc2c1 253616915 YFUFSDDIJJIUDO-RDPSFJRHSA-N 461.614 3.918 0 40 JHAB CCN(CC)c1ccc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc1 254743639 ASIDIWADHCVTCW-UHFFFAOYSA-N 455.381 3.974 0 40 JHAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 257251518 JRBWXYQZVLWHMU-FQEVSTJZSA-N 467.957 3.699 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(C)(C)Oc2ccc(C)cc21 260761099 FDSWWGZNOSGEKP-LEWJYISDSA-N 460.596 3.967 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260771650 WUMWHWKCKVIUJK-OAQYLSRUSA-N 487.666 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccc(F)cc2)cc1 260790620 FGMKCXXOQLLAGJ-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccccc1C 408557661 HCPMJJULIPDTHJ-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c(C)c1 408657393 JVWDCSSEMZDHLZ-INIZCTEOSA-N 459.340 3.909 0 40 JHAB COc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c1 408659514 JXIKWTROTVIUCC-INIZCTEOSA-N 458.470 3.848 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)CC1=O 408672991 WAEJRXKDFGCLCJ-KUIWHINRSA-N 458.514 3.655 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408847837 SMZCESYYGGXGBW-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409061107 VHVKLMXZVGPKFK-NGTVUAHZSA-O 452.893 3.504 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)c1 409162158 CZXCBVNIZNNHDQ-UHFFFAOYSA-N 460.943 3.955 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(C)cc1 409390223 KEGWCEYZVLRPOX-UHFFFAOYSA-N 482.558 3.552 0 40 JHAB O=C(CN1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCCc1ccccc1 585272911 KQOKXFHOPYPVNO-HSZRJFAPSA-N 451.394 3.948 0 40 JHAB O=C(Nc1cccc(N2C(=O)CNC2=O)c1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 613064101 ATOKMTNFRUKEDH-NRFANRHFSA-N 472.480 3.795 0 40 JHAB O=C1N(Cc2ccccc2)CCOc2ccccc2CCCC[C@@]12CN(Cc1cc[nH]n1)CCO2 643558546 FLRYXQSJMYIWRU-MUUNZHRXSA-N 474.605 3.815 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1ccccc1)CC2 643581536 LWWBDGITLBIIEM-VWNXMTODSA-N 457.659 3.895 0 40 JHAB CS(=O)(=O)C1=NN(CC(=O)Nc2ccccc2)c2c(-c3ccccc3)cnn2[C@H]1c1ccccc1 1548338198 DZGKETUINVXQRE-DEOSSOPVSA-N 485.569 3.956 0 40 JHAB Cc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 778648 XRSRIYZSPZXYIE-UHFFFAOYSA-N 456.495 3.739 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1 1325693 XACNUSOLWQBZOV-UHFFFAOYSA-N 462.579 3.600 0 40 JHAB Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1 2938187 DUZLWIRRTLVHOL-JOCHJYFZSA-N 487.419 3.964 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c1 3391693 DLYOYEHHHYEYRY-UHFFFAOYSA-N 490.912 3.767 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccnc2)cc1 6089891 JXLBADCIGDFDHL-HSZRJFAPSA-N 474.517 3.855 0 40 JHAB Cc1ccc(C)c(CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)c1 8589378 NXFHYLGHJJQHOK-UHFFFAOYSA-N 453.593 3.554 0 40 JHAB COc1cc(C(=O)NCCC(=O)N2CCCC2)cc(Br)c1OCc1ccccc1 8772349 KUVUSWFKIKRJLL-UHFFFAOYSA-N 461.356 3.779 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2=O)c1 9095601 IXAULIICPWSJDH-HXUWFJFHSA-N 493.585 3.508 0 40 JHAB CCOCCCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccncc1 9162422 KBSLQLMVBSQTHY-KRWDZBQOSA-N 454.600 3.952 0 40 JHAB CON(C)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)ccc1Cl 9222157 FCUOZPYKKZTOIS-NSHDSACASA-N 490.759 3.713 0 40 JHAB C[C@H](Sc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9289777 JFLIGSBDIAJZJJ-STQMWFEESA-N 487.969 3.808 0 40 JHAB Cc1ccc2cc(COc3ccc(S(=O)(=O)N4CCCC4)cc3C(N)=O)c(Cl)nc2c1 9349281 ALZHCTIVEWETQW-UHFFFAOYSA-N 459.955 3.659 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)cc1 9379042 OUBSATNVBHEPQV-UHFFFAOYSA-N 477.586 3.677 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc(-c3ccccc3)nc21 9461277 WHGYWDLJAZIFOP-UHFFFAOYSA-N 495.630 3.887 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)N[C@@H]1CCCc2ccccc21 9487165 DZBCFYOPEUNBHE-SCLBCKFNSA-N 459.522 3.935 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(F)c3)o2)c1 9508328 FVWGNXQMCVFUHV-UHFFFAOYSA-N 478.571 3.945 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)sc(CC)c1C 9666184 PTIQIJAOPOBHHG-UHFFFAOYSA-N 495.652 3.683 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CN(Cc3ccco3)S(=O)(=O)c3ccc(C)cc3)cc2)CC1 9717149 IPZOQFPKGFAYEG-UHFFFAOYSA-N 496.633 3.560 0 40 JHAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9729048 UJGLBAGHQBCYRG-UHFFFAOYSA-N 498.608 3.932 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Br 9763813 CSAQZTRHYHYDNI-UHFFFAOYSA-N 459.793 3.930 0 40 JHAB Cc1cc(OCC(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)ccc1Br 9805631 OUKCUJUSSIJKKE-UHFFFAOYSA-N 482.425 3.689 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1 9856999 VIOHNUGZKMBZPW-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(OC)c(OC)c1 10004020 ZGWAXVCLUKVCEN-UHFFFAOYSA-N 455.492 3.685 0 40 JHAB COc1cccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(C)c(O)n2)c1OC 11854903 XHZCVPUQKMMXEQ-UHFFFAOYSA-N 451.508 3.983 0 40 JHAB CCc1nc2sc([C@H](c3ccc(C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341894 YFPUCHFRNPTYEX-IBGZPJMESA-N 451.552 3.508 0 40 JHAB COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cc(OC)c(OC)c(OC)c1 12498600 QWDPNCMVKYULEN-UHFFFAOYSA-N 486.594 3.965 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12590528 DUNDJHHFVZWMMI-DEOSSOPVSA-N 485.650 3.512 0 40 JHAB CCCCCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2NC(=O)c2ccccc2)cc1 12628777 ICQAHRUYEYXGNC-OAQYLSRUSA-N 482.606 3.747 0 40 JHAB C[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1ccccc1 12780186 HBCLLYAHZALXLA-INIZCTEOSA-N 456.486 3.612 0 40 JHAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C)Cc2ccccc2Br)C1=O 12808165 ZSPRHSQGVQSMRA-OAQYLSRUSA-N 478.774 3.918 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)n1C(C)C 12817005 XQVRETBKJNCWER-UHFFFAOYSA-N 457.518 3.851 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)[C@@H]1c1ccc(OC)cc1 12941958 MGNWXLMQNMLNTK-GCJKJVERSA-N 477.558 3.534 0 40 JHAB O=C(NCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 12981617 PZICMBATUGQEBM-UHFFFAOYSA-N 476.913 3.981 0 40 JHAB COc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 12996495 ZRPNDFGKVXBFKZ-CMDGGOBGSA-N 453.564 3.680 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)c1C 13132211 UOMVSHVZMGJPDO-UHFFFAOYSA-N 486.421 3.913 0 40 JHAB O=C(COC(=O)C1c2ccccc2Oc2ccccc21)NC(=O)Nc1ccc2c(c1)OCCO2 13147897 ZGFHQJRAAWUGKX-UHFFFAOYSA-N 460.442 3.587 0 40 JHAB CC(C)[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1C)c1ccc2c(c1)OCCCO2 13164936 RKEIWHJPVTZJOA-NRFANRHFSA-N 453.568 3.644 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686240 IWDYYRJJHRVJJZ-IBGZPJMESA-N 451.976 3.662 0 40 JHAB CC[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714974 LSUMFFIKNIXMCF-KXOMFBTKSA-N 476.042 3.742 0 40 JHAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cc(Cl)ccc4OC)s3)CC2=O)cc1 13944360 RVYXWRBCPHAHAH-LBPRGKRZSA-N 458.927 3.982 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CC=C(c2ccccc2)CC1 14113022 XXPGECNXJXEBJK-UHFFFAOYSA-N 475.618 3.571 0 40 JHAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c1 14184778 SWUYIUDCHNKBKS-UHFFFAOYSA-N 458.624 3.825 0 40 JHAB CC[C@H]1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1 14374050 HFHMZZBOHTVBEJ-HNNXBMFYSA-N 464.609 3.545 0 40 JHAB COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cn1 15617069 LXLMVVBMXDDTKN-UHFFFAOYSA-N 462.325 3.906 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccco1 15970039 DODGIKBZQUJVDU-RMTZWNOUSA-N 496.567 3.688 0 40 JHAB biogenic COc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 16046249 UIEFHUINVJJMRL-UHFFFAOYSA-N 463.490 3.891 0 40 JHAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc12 17026788 XGFCQVSLMKHQRC-INIZCTEOSA-N 475.592 3.665 0 40 JHAB O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21 17169938 FSMQZWLPKGYQNV-UHFFFAOYSA-N 456.545 3.913 0 40 JHAB COc1ccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)N(C)C)cc1 17913387 COPWKICMUKSVSE-JOCHJYFZSA-N 488.426 3.729 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1 19553584 YXLQSOVWTVXWET-HSZRJFAPSA-N 464.570 3.842 0 40 JHAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007140 MVUDPXWMIJPZBC-QFIPXVFZSA-N 468.575 3.931 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)ccc1C 20193934 ZTUBJBFWONMGCR-UHFFFAOYSA-N 491.614 3.751 0 40 JHAB CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NC3CCCCC3)C(=O)N12 20642968 AJLNKTNCGTZQJI-JXFKEZNVSA-N 483.638 3.522 0 40 JHAB Cc1ccc2nc(COc3cccc(NC(=O)Nc4ccc5c(c4)OCCO5)c3)cc(=O)n2c1 21100562 DCGDNSSYMLPCEG-UHFFFAOYSA-N 458.474 3.997 0 40 JHAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OC)cc2)CC1 21577494 STABQSCMDLVNOY-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB C[C@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 21623293 ZNQRZJWVYGICOL-NSHDSACASA-N 458.341 3.924 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 22233625 NWTKIGDBLYYAGW-UHFFFAOYSA-N 486.521 3.581 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 22509027 VTBOHRCMGNBIOO-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1OC 22512608 BIUJDUBXCFMTEY-UHFFFAOYSA-N 460.596 3.849 0 40 JHAB COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)c(OC)c1 22928664 HLYUULYGAQITIA-VWLOTQADSA-N 462.598 3.713 0 40 JHAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 23118692 KZMUDZGMJINIDQ-AREMUKBSSA-N 497.636 3.508 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN(C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccco3)C2)cc1 23259772 WICXOTXVBOAAGL-FDDCHVKYSA-N 480.590 3.606 0 40 JHAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1 23486612 GMTIJOKPWTXUGV-UHFFFAOYSA-N 453.564 3.739 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)c1 24612129 ZOPDGFRMVMWSKT-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB CC(C)CN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24746405 DISHFONKVOZZPC-UHFFFAOYSA-N 458.946 3.991 0 40 JHAB COc1ccc(Cc2nn3c(SCC(=O)Nc4ccc(Cl)c(Cl)c4)nnc3nc2O)cc1 27300209 LCVQHTZJRWIPEE-UHFFFAOYSA-N 491.360 3.862 0 40 JHAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Cl 31056012 VHDRGULQQUNATJ-ZDUSSCGKSA-N 471.362 3.819 0 40 JHAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)Nc1cccc(Cl)c1 32640151 DLGVMPVCKFKYIQ-IAGOWNOFSA-N 470.403 3.707 0 40 JHAB Cc1sc2nc([C@H](C)OC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)[nH]c(=O)c2c1C 32896018 NHWWOVUPYNHSPI-ZDUSSCGKSA-N 487.559 3.591 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2c1[C@@H](C)CC2=O 32909165 YWDXVKBYFOPUGN-AWEZNQCLSA-N 471.560 3.960 0 40 JHAB Cc1c(Cl)cccc1NC(=O)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996195 VCNHITFQKZJLGJ-UHFFFAOYSA-N 470.942 3.727 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nc3c(Sc4ccccc4)nc4ccccc4n3c2=O)c1 33262560 ZFAMFRCYBWTMEF-UHFFFAOYSA-N 487.541 3.851 0 40 JHAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 33937271 CMSCSGARONMOKD-ARNLJNQMSA-N 494.640 3.833 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 35526387 IKFSRSLQOWCGHG-SFHVURJKSA-N 471.604 3.874 0 40 JHAB O=C(CSc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)Nc1ccc2c(c1)OCO2 38486873 QQDBCBKBUTZABM-UHFFFAOYSA-N 462.466 3.643 0 40 JHAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1OC 40266199 QIIGATHRCSJFLI-IZZNHLLZSA-N 497.555 3.893 0 40 JHAB CCc1c(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2O)[nH]c(C)c1C(C)=O 59367923 LASLSKWVQOJLHK-UHFFFAOYSA-N 471.535 3.855 0 40 JHAB CC(C)(C(=O)Nc1ccc(Cn2ccccc2=O)cc1)S(=O)(=O)c1ccc(Br)cc1 62620862 ISLFRPSLZOQGBX-UHFFFAOYSA-N 489.391 3.850 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)c(F)c3)Oc3ccccc32)cc1 64986324 VFBDEUCBVQIMKZ-OAQYLSRUSA-N 460.458 3.568 0 40 JHAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cccc(Br)c1 67286161 OCRNTMVODCIYDU-OAQYLSRUSA-N 470.367 3.679 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccc(Cl)cc2)nc(C)c(CCO)c1=O 67300731 SGIOLSPIHUXTDQ-UHFFFAOYSA-N 462.333 3.708 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H]3[C@@H](C)C(=O)C[C@@H](c5ccco5)N3C(=O)[C@H]24)cc1 100785539 RWISOSJGNMQOPH-WLUUPCMHSA-N 460.530 3.842 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100786933 XDVDTNLLGKCZCX-KVZSZLCFSA-N 469.585 3.630 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 104830415 YKWGUDUGGUQADH-KRZOZCHHSA-N 477.564 3.793 0 40 JHAB C[C@@H](NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222676050 AEJMKRFMKWVMOM-GOSISDBHSA-N 466.559 3.915 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222925928 QHCWYQASIAPRMS-SFHVURJKSA-N 494.057 3.783 0 40 JHAB Cc1ccccc1CN(c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 223844085 HAWXKNZKEMHVIK-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1Cl 224172512 WYNXVMUBGQMGQI-UHFFFAOYSA-N 450.988 3.773 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 224232136 VAYZSXSNHSAGII-AREMUKBSSA-N 494.613 3.932 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc(Cl)cc1Cl 224771549 AFCCOVNHMUCWOQ-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224829729 HXRGWHDILIJUMN-GOSISDBHSA-N 494.057 3.612 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1 224841021 HSTYBLUTCQPVMJ-LJQANCHMSA-N 474.623 3.556 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225178747 AXJWUMYKYYGTBN-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225490780 NMAIXFGVZPJGJW-OAQYLSRUSA-N 460.571 3.953 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C 226053239 VSJJNODNMMQVIO-UHFFFAOYSA-N 455.374 3.642 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408669773 RZEONAOILWYBPR-NVYVXJCQSA-N 472.541 3.797 0 40 JHAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1 408678257 DSENWEHEVBAASV-UHFFFAOYSA-N 457.596 3.806 0 40 JHAB COc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)S(C)(=O)=O 408926815 REAMUXBUKBZRMI-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB O[C@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCN3CCCCC3)cc2)C1 585272159 LOVAIUUPJJPJDT-SANMLTNESA-N 475.029 3.847 0 40 JHAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)cc1 585278967 BEVHGGYANSCBKT-UHFFFAOYSA-N 495.620 3.500 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCCN1CCCC1=O 585281576 LCYUOKJVTLJYLL-UHFFFAOYSA-N 486.584 3.632 0 40 JHAB O[C@H]1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@]1(O)COc1ccc(Cl)c(F)c1 585288148 XQUKJXWQHHFYDJ-IODBPXAYSA-N 463.977 3.745 0 40 JHAB CN1CCC(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)CC1 643583860 MHZVPYOZXOEHTN-UHFFFAOYSA-N 477.653 3.854 0 40 JHAB COc1cccc(NC(=O)N2CCN3CC(=O)Nc4cc(-c5c(C)noc5C)ccc4OC[C@H]3C2)c1 1772594459 BTLQKUABCQPRFW-HXUWFJFHSA-N 491.548 3.516 0 40 JHAB COc1cc(C(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc(OC)c1OC 1332481 PUHOARPJDPAYQX-UHFFFAOYSA-N 482.606 3.867 0 40 JHAB Cc1ccc2c(c1)[C@@]1(S[C@H](C)C(=O)N1c1ccc(I)cc1)C(=O)N2 1610112 DTQXTTPKHWFOOT-ADLMAVQZSA-N 450.301 3.873 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1 2723525 MFKDDEXFRXUCPL-UHFFFAOYSA-N 488.566 3.817 0 40 JHAB Cc1ccc(C(=O)OCC(=O)c2ccccc2Br)cc1S(=O)(=O)N1CCCCC1 3226444 FINIISBDEGDYPV-UHFFFAOYSA-N 480.380 3.972 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1 3303512 XOYKVLSHAIDMPF-QFIPXVFZSA-N 452.532 3.748 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cccc(S(=O)(=O)NC)c3)ccc21 3337517 XIDCKCNBJMDMRK-UHFFFAOYSA-N 465.531 3.518 0 40 JHAB CC(=O)c1sc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)nc1C 3438355 CSOGSKURSYVZMC-UHFFFAOYSA-N 473.576 3.805 0 40 JHAB Cc1ccc(-c2csc(NC(=O)COC(=O)[C@@H]3CCCN3C(=O)c3cccs3)n2)cc1 3442113 HVKMMUSBDJSPQH-KRWDZBQOSA-N 455.561 3.967 0 40 JHAB COCCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3ccc(F)cc3)c2c1=O 3445082 ZPGZPNUJLCQVQZ-UHFFFAOYSA-N 495.561 3.765 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 3606685 WHJGERCAEAQLRW-UHFFFAOYSA-N 463.865 3.576 0 40 JHAB CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)N1CCOCC1)c1ccccc1 4017717 RZLZZHYOKRYADJ-DQRAZIAOSA-N 472.478 3.910 0 40 JHAB CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(C(C)C)cc4)CO[C@H]23)cc1 4235705 SWOXVNVJLKACDF-WBADGQHESA-N 467.522 3.918 0 40 JHAB biogenic,in-vitro COc1ccc(CC(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(NC(C)=O)cc4)ccc(=O)n2C3)cc1 5437751 NJHAKNGSMUDRAN-RBBKRZOGSA-N 471.557 3.671 0 40 JHAB biogenic,in-vitro Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 8718902 VCSDMUDQHKMZIY-XMMPIXPASA-N 466.925 3.963 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccccc2C)cc1 8724654 DJOIAYQCTHGYOF-UHFFFAOYSA-N 472.574 3.940 0 40 JHAB COc1ccc(/C=C/C(=O)N[C@@H](C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C(C)C)cc1 8824361 ULSJPUPOOKGDFL-CJVCNUQRSA-N 493.560 3.979 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)cc1 8965684 PTACBXKGHMRWNV-OAQYLSRUSA-N 459.531 3.930 0 40 JHAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 9067362 HMSQVWQXRFGUCU-YLJYHZDGSA-N 489.594 3.801 0 40 JHAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 9125802 SMVBSAKBPYFFEY-UHFFFAOYSA-N 492.541 3.758 0 40 JHAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)cc1 9198822 AQZNICBMIJBRMT-LJQANCHMSA-N 498.630 3.565 0 40 JHAB O=C(COC(=O)c1cc(Br)ccc1Cl)Nc1ccccc1C(=O)NC1CC1 9283620 NFWXVZVWMAXJAA-UHFFFAOYSA-N 451.704 3.790 0 40 JHAB Cc1cc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)n2c2ccccc12 9373674 RNHSLZMVLCUPAQ-UHFFFAOYSA-N 490.010 3.825 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc2c(c1)OCO2 9426725 YQQYHSPWZVLAMM-UHFFFAOYSA-N 458.467 3.681 0 40 JHAB COc1ccc(OC)c([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nnc(C)s2)c1 9430132 BPLJVFGBPJQNIW-IBGZPJMESA-N 465.487 3.729 0 40 JHAB O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 9466596 FMZOKINESDKKBD-UHFFFAOYSA-N 481.936 3.968 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1S(=O)(=O)N1CCOCC1 9493881 PTOZDDKYRNUITL-UHFFFAOYSA-N 492.557 3.512 0 40 JHAB COc1ccc(C(=O)Nc2c(N)nc(SCc3c(F)cccc3Cl)[nH]c2=O)cc1OC 9518187 NBGQZAFVCVJRPN-UHFFFAOYSA-N 464.906 3.706 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)c1 9664965 ZYIRMDGUGKDOCC-UHFFFAOYSA-N 462.568 3.608 0 40 JHAB COc1cc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 9669610 OZZOQCKSQNROFW-FQEVSTJZSA-N 495.601 3.910 0 40 JHAB CCN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O)c1ccc(F)cc1 9703919 UIRMIXVVAJJZFE-CYBMUJFWSA-N 494.386 3.824 0 40 JHAB COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 9716140 BXMFBVSLAAZQII-UHFFFAOYSA-N 493.541 3.777 0 40 JHAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCCC2 9747111 HBXWDWOJGJLRES-UHFFFAOYSA-N 471.652 3.804 0 40 JHAB O=c1[nH]c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2scc(-c3ccco3)c12 9783118 YFYPJVOCIPAMJR-UHFFFAOYSA-N 461.469 3.981 0 40 JHAB O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851733 SFDMNQGDOXDGFB-UHFFFAOYSA-N 468.348 3.539 0 40 JHAB O=C(CCCSc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9882194 PNKJNZXRKUXUCE-UHFFFAOYSA-N 461.634 3.702 0 40 JHAB Cc1csc2nc(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)cc(=O)n12 9959755 RCGIFMVTTZQAIQ-UHFFFAOYSA-N 466.592 3.760 0 40 JHAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 10751574 DDPJOKKBQJTFSC-UHFFFAOYSA-N 457.379 3.975 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(N3CCC(C)CC3)n2Cc2ccco2)cc1 11374311 WWMSCZCDFIIVPF-SFHVURJKSA-N 469.611 3.961 0 40 JHAB CCc1ccc(Nc2nnc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)s2)cc1 11539544 ASFQCCILZOTBOU-SFHVURJKSA-N 480.681 3.895 0 40 JHAB Cc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487036 DGRCFTKYOFNIAJ-SANMLTNESA-N 485.540 3.997 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1csc2nc(-c3ccccc3)cn12 12520141 ZQAUZVBKOVFZPE-UHFFFAOYSA-N 470.576 3.503 0 40 JHAB O=C(CSc1nnnn1C1CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12527421 SKDIRQOTNSSZTJ-UHFFFAOYSA-N 454.522 3.638 0 40 JHAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1 12567875 WLXNGDAAUGXCOQ-KRWDZBQOSA-N 496.614 3.959 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCCCc2nc(-c3cccs3)no2)c1 12583321 TWZJFWRUTCBKOV-UHFFFAOYSA-N 483.015 3.845 0 40 JHAB COc1cccc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 12647842 QZBZLPMHQWDVRH-PXNSSMCTSA-N 485.631 3.674 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)[C@H]2c2cccs2)cc1 12678720 NXDQOIAOFABTHX-BVZFJXPGSA-N 490.537 3.908 0 40 JHAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)c2ccccc2O1 12792615 ZDYLLWPCUXAOFX-CJFMBICVSA-N 484.512 3.717 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1 12872827 XMCRQQHNOADXDT-UHFFFAOYSA-N 462.571 3.627 0 40 JHAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1I 12913402 IMIQZHMZGKYMSP-UHFFFAOYSA-N 452.336 3.952 0 40 JHAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)n2CCC(=O)O)cc1 12931549 NQNWWXCHAHBLAN-OAHLLOKOSA-N 497.577 3.896 0 40 JHAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1I 12946265 GCGFBZPZNRTRMQ-AWEZNQCLSA-N 456.349 3.972 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12989811 OVJILCSVMCQJFW-CQSZACIVSA-N 484.475 3.962 0 40 JHAB CCCN(C(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 13022187 FJJSXDMZVJQQKS-FQEVSTJZSA-N 453.564 3.587 0 40 JHAB C[C@H](NC[C@H](O)COc1ccc(OC[C@H](O)CN[C@H](C)c2ccccc2)cc1)c1ccccc1 13659926 GMVQSYNITLQCBC-MNHALERFSA-N 464.606 3.868 0 40 JHAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccncc1 14155272 LVRNVZQDQQJSDY-UHFFFAOYSA-N 450.347 3.900 0 40 JHAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)OCc1nc(-c2ccccc2Cl)no1 14199808 SHYZJZVHOMLNME-NSHDSACASA-N 489.859 3.819 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 14230246 LKCQNWCYUQDFQM-UHFFFAOYSA-N 477.586 3.882 0 40 JHAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccccc2C(=O)c2cc(C)ccc2C)cc1 14369495 BMMXVNFQAYKJFK-UHFFFAOYSA-N 450.560 3.514 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1 15279447 ITUFBCSURJZNLV-JLHYYAGUSA-N 462.506 3.920 0 40 JHAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1C 19823434 XVNFJTNFGCLFTO-NRFANRHFSA-N 478.662 3.915 0 40 JHAB COc1ccc(CCCC(=O)NN=Cc2cc(Br)c(OCC(=O)O)c(OC)c2)c(C)c1 19881705 CXESUBLODQLLCM-UHFFFAOYSA-N 493.354 3.711 0 40 JHAB CCOc1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 19931726 SPYJZMAFMMSOSV-UHFFFAOYSA-N 484.574 3.858 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc12 20083347 OFEAIRURTXDQFN-XMMPIXPASA-N 489.599 3.937 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 20108050 ROBZDMTWYHPRBA-NRFANRHFSA-N 460.914 3.752 0 40 JHAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc2ccccc12 20193877 BPUXORSQBBPKDT-UHFFFAOYSA-N 499.593 3.804 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 21707508 IPUGNOOTBRVFHO-UHFFFAOYSA-N 463.918 3.896 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2 21897907 XEFQWMMDPMKNNV-DHZHZOJOSA-N 490.578 3.548 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc12)N1CCOCC1 23107743 XNPDGYZJMYGJMF-JOCHJYFZSA-N 467.953 3.630 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)N1CCC(Cc2ccccc2)CC1 24612605 SXRIFPVYGXERNS-UHFFFAOYSA-N 458.599 3.849 0 40 JHAB NS(=O)(=O)c1ccc(OCCSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 27424528 WUDJOLZTABBPMA-UHFFFAOYSA-N 480.999 3.664 0 40 JHAB Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1-c1cccc(C(F)(F)F)c1 29518872 RCQDACCMXOSXLC-UHFFFAOYSA-N 472.467 3.886 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)N(Cc5ccccc5)c5ccccc54)[C@@H]3C2=O)cc1 33821641 BTOBZXHDANZKDV-NHICWYPXSA-N 493.563 3.721 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)o1 35153286 TZHDHMJQZBXRML-NDENLUEZSA-N 450.422 3.877 0 40 JHAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1 37238873 MAXJDDNQLDCTFP-ONBPZOJHSA-N 451.526 3.586 0 40 JHAB O=C(COc1cccc2cccnc12)Nn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O 40396646 XXYAODRYFSDXGU-UHFFFAOYSA-N 480.459 3.548 0 40 JHAB COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1 41086260 CARXYLQDRCNFAO-UHFFFAOYSA-N 454.537 3.799 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cc1Cl 44848446 LPOVKYBOMBCWKM-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB CCOC(=O)CC1=CC(SCC(=O)NCc2ccc3c(c2)OCO3)=Nc2ccccc2N1 49421634 AZLCEVOQPSLFFY-UHFFFAOYSA-N 453.520 3.758 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](NC(C)C)C2)c1 58304580 MOYSISBQPRVCNV-GOSISDBHSA-N 466.003 3.752 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67287071 LGBNIPAMPQGLJP-XMMPIXPASA-N 480.634 3.710 0 40 JHAB CN(C(=O)c1ccc(F)cc1I)C1CCN(CCc2ccccn2)CC1 89335075 NYJOCYWPXOPURF-UHFFFAOYSA-N 467.326 3.604 0 40 JHAB CCc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 101261159 HJPKJXBHDCJOLN-ZWKOTPCHSA-N 481.310 3.555 0 40 JHAB O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc(O)c1CN1CC[C@@H](c2ccccc2)C1 101412441 NVNUSXZBLFZYDO-OAQYLSRUSA-N 463.553 3.796 0 40 JHAB CCCNC(=O)[C@@H]1CN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c2ccccc2O1 103276764 GOSGAYVCACAYDK-OZXSUGGESA-N 471.557 3.947 0 40 JHAB CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118931700 ULFFFHDXZQRTMT-YVJFYBQISA-N 464.599 3.798 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)ccc1Cl 139119631 DMZIAKGQXBZFOD-QWHCGFSZSA-N 464.353 3.910 0 40 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CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 225103561 ZUQCJZCTOSOEEW-INIZCTEOSA-N 468.000 3.920 0 40 JHAB CCc1ccccc1N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 245230288 OTIUDBMHFPOUGK-PWVMNMNYSA-N 499.611 3.992 0 40 JHAB CC1(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 257372934 SMULILOLKTXITO-GNQYBKSMSA-N 474.007 3.743 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260870733 DZFZGDDQEPUSFT-JOCHJYFZSA-N 487.666 3.731 0 40 JHAB COC(=O)c1cc(NC(=O)CSCc2ccccc2Br)cc(C(=O)OC)c1 408573362 CTVPPCDIRAFLKR-UHFFFAOYSA-N 452.326 3.894 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)c1 408655996 FANKGWOZCGRFCG-ARBPTSGCSA-N 462.502 3.610 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)c(C)c1 408673119 WLMTYONYJLHUDD-VNRYTLISSA-N 472.541 3.964 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 408693115 HZHDXBQDBJCWJC-UHFFFAOYSA-N 460.552 3.689 0 40 JHAB CN(C)c1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1 408719236 ODIYUUMMMBKGOM-UHFFFAOYSA-N 459.476 4.280 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@H]1c1cccs1 408766603 DDEUKMNEQHCGAC-SQWSFHKJSA-N 489.018 3.912 0 40 JHAB CCCOc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 409008572 YBJYISNTAYVYOI-BOPFTXTBSA-N 492.338 3.859 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2CC)cc1 409172302 BXZUZYINAKOMTQ-RTBURBONSA-N 495.649 3.914 0 40 JHAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)cc1 585271381 HQLKOLPGYIVSOU-MHZLTWQESA-N 454.611 3.502 0 40 JHAB COc1cc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1cccn1 585281631 NOQHWQNJHSZBJJ-NDEPHWFRSA-N 495.620 3.538 0 40 JHAB COc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)cc1OC 643583841 CVYZMMQCCZXJCV-UHFFFAOYSA-N 476.573 3.723 0 40 JHAB O=C1CC2(CCN(Cc3cccc(OC(F)F)c3)CC2)n2nccc2N1Cc1ccncc1 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460.987 3.882 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)Nc1nccs1 3960346 MNUIXYHEUSMZBB-UHFFFAOYSA-N 481.422 3.831 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1 6193128 MVZDTHUOYIXFKW-JOCHJYFZSA-N 458.672 3.732 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1 6197005 AHSDTAMQBQWWME-XMMPIXPASA-N 476.556 3.922 0 40 JHAB COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1 6245598 BHQVWZYPQCRKAA-UHFFFAOYSA-N 471.604 3.502 0 40 JHAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 8718212 QSHCXFOCBNKJKF-UHFFFAOYSA-N 464.374 3.931 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)n1 8722830 PZUBAYFENQKOCW-UHFFFAOYSA-N 475.983 3.674 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC[C@@H]3C)nnc12 8746887 LPPYISLZNNRLFD-KRWDZBQOSA-N 477.590 3.594 0 40 JHAB CCCCn1c(SCC(=O)c2cccc(N3CCCC3=O)c2)nc2cc(S(N)(=O)=O)ccc21 8778869 IFMGGEOLXOVJIS-UHFFFAOYSA-N 486.619 3.586 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 8816094 JKQDHGDIUPRCHK-HXUWFJFHSA-N 469.607 3.627 0 40 JHAB O=C(CSc1nc(CC(=O)N2CCN(c3ccccc3)CC2)cs1)Nc1ccc(F)cc1 8851760 KBASVZDUDMUOHM-UHFFFAOYSA-N 470.595 3.904 0 40 JHAB CN1C(=O)COc2ccc(C(=O)Cn3cnc4sc5c(c4c3=O)CC[C@H](C(C)(C)C)C5)cc21 9043974 AYULMPUWISLPDR-HNNXBMFYSA-N 465.575 3.847 0 40 JHAB C[C@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1cccs1 9446164 NRQGCUJWQQJMQO-HNNXBMFYSA-N 492.648 3.942 0 40 JHAB O=C(NCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccc(Oc2ccccc2)cc1 9465628 ADQXVGGWXTUCQR-UHFFFAOYSA-N 463.578 3.850 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4N4CCOCC4)c(=O)c23)cc1 9469300 IYKJZQMOEPMLLJ-UHFFFAOYSA-N 460.559 3.909 0 40 JHAB CC[C@@H](CO)n1c(SCc2cn3cc(Cl)ccc3n2)nc2cc(OC)c(OC)cc2c1=O 9508755 HJOBDJYBBHBKFA-HNNXBMFYSA-N 474.970 3.951 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)ccc1C 9580840 UDDGBUDGTIPTJW-UHFFFAOYSA-N 470.576 3.500 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N[C@H](C)CCc4ccccc4)CC3)CC2=O)cc1 9668544 JIEPEAGDYQLFQV-ZJSXRUAMSA-N 461.606 3.724 0 40 JHAB CCCNC(=O)[C@H]1CN(CC(=O)Nc2cccc(-c3csc(C)n3)c2)c2ccccc2O1 9671407 YMFIRHLNWVQQJR-JOCHJYFZSA-N 450.564 3.851 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4CCC(c5ccccc5)=N4)cc3C2=O)cc1 9711937 IXSPGCNUDKAHKL-UHFFFAOYSA-N 497.507 3.679 0 40 JHAB COc1ccc(-c2cn3nc(SCC(=O)NCCc4ccc(OC)c(OC)c4)ccc3n2)cc1 9712888 MCZDCFXYBQEUEJ-UHFFFAOYSA-N 478.574 3.873 0 40 JHAB O=C(Cc1cccc2ccccc12)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849905 NABVIFVUBOCXOS-UHFFFAOYSA-N 483.963 3.908 0 40 JHAB CCOc1ccc2nc(N(Cc3ccccn3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1 10187627 ZYXQZRULLIKTJH-UHFFFAOYSA-N 472.526 3.919 0 40 JHAB C[C@@H](C(=O)NCCCN1CCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 10278357 FDNKKNXAFDQPHM-FQEVSTJZSA-N 459.612 3.626 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 10448694 SHMZJYGOCVJXJQ-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1 10818194 ZLVMWNAUVJXQCE-UHFFFAOYSA-N 473.562 3.930 0 40 JHAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(F)c(C)c2)cc1 12437864 YKSOAAMYEYUHIB-PNHLSOANSA-N 481.505 3.935 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 12481239 YWKQJTJVVIMUOI-GJZUVCINSA-N 493.583 3.768 0 40 JHAB Cc1cccc(N2CCN([C@H](C)C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 12536722 SESFHQMBGSISPX-GOSISDBHSA-N 462.516 3.621 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cccc4ccccc34)c2)C[C@@H](C)O1 12581149 OBHBQSNTNMMAGK-HDICACEKSA-N 467.543 3.677 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1 12743789 ZVDJKLQTPMHMCZ-UHFFFAOYSA-N 465.575 3.807 0 40 JHAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)c(C)n1Cc1ccco1 12751292 BSLQEJWJQFORLE-UHFFFAOYSA-N 455.458 3.839 0 40 JHAB CCOc1ccc(OCCNC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)cc1 12757926 NAHZZKBISLVJKQ-UHFFFAOYSA-N 477.384 3.920 0 40 JHAB O=C(CCc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12772355 CCTGTHDRXIKDPW-UHFFFAOYSA-N 496.633 3.750 0 40 JHAB c1ccc(-n2c(SCCCc3nc(-c4cccs4)no3)nnc2N2CCOCC2)cc1 12819349 KVJHBKFHAMXYRC-UHFFFAOYSA-N 454.581 3.940 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4ccccc4c3)CC2)cc1 12916502 DBKQNGKXSQYGDT-UHFFFAOYSA-N 452.576 3.908 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)c(C)c1 12989521 SDFWDHSJBIFIIL-UHFFFAOYSA-N 459.568 3.713 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(F)cc1Br 13101735 DOSGEVWADIWUPY-UHFFFAOYSA-N 470.320 3.754 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)o1 13506383 FGNSUCCRVVAWOL-QHCPKHFHSA-N 480.590 3.998 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 13507648 DIQOQKLFDLCLHD-VWLOTQADSA-N 477.561 3.864 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c(C)c1 13670534 KRLMYRLHOVQCLR-CQSZACIVSA-N 468.959 3.627 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 13986977 HYIOGFCVWWRADN-QFIPXVFZSA-N 470.547 3.753 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 14164446 UIISYIWCEDXAAF-UHFFFAOYSA-N 490.593 3.777 0 40 JHAB O=C1C(=O)N(Cc2cccs2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 14184230 ZIRBRIMOHDKJTQ-GOSISDBHSA-N 496.932 3.663 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 14273604 XYXQPDZSTBRCDV-UHFFFAOYSA-N 469.925 3.922 0 40 JHAB CCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc12 16780263 BJJHAVRMPLNVLY-UHFFFAOYSA-N 468.575 3.864 0 40 JHAB CCCc1ccc([C@@H](NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1 18091074 XITZEHSLQOWHPJ-SANMLTNESA-N 488.650 3.725 0 40 JHAB Nc1nc(N2CCCCC2)nc2c1[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 19819909 LSTZOARMSKAJED-NSHDSACASA-N 468.867 3.786 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 19868612 LFMMRISHKKKHOY-UHFFFAOYSA-N 475.586 3.536 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1-n1ccnc1C 20037218 LEGGPVFOCZEHKJ-UHFFFAOYSA-N 466.607 3.840 0 40 JHAB CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466890 MQXUPDCAFWQDTF-QOQAKOHJSA-N 458.643 3.878 0 40 JHAB biogenic,in-vitro COc1ccc2c(c1)c1nnc(SCCN3CCOCC3)nc1n2Cc1ccc(F)cc1 20623891 SERZZFIQTLXHAG-UHFFFAOYSA-N 453.543 3.600 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NNc5ccccc5)nnnc4c23)CO1 20841979 FQMOVFYXOGDIQZ-UHFFFAOYSA-N 463.567 3.761 0 40 JHAB Cc1ccc(CN(C)C(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 22526037 WTDXQVWJICPYRD-DEOSSOPVSA-N 450.560 3.751 0 40 JHAB Cc1cc(C)c([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1C 22535830 SJLOGZIMHWIZFO-INIZCTEOSA-N 453.402 3.872 0 40 JHAB CCOc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1 22929926 QYOIAANYWZWXII-SANMLTNESA-N 460.626 3.964 0 40 JHAB CCOc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4ccccc43)n2)cc1OC 23126926 CWORFADFDJSDFB-UHFFFAOYSA-N 498.539 3.912 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)CC1 24613108 USNGEROSKKMOHZ-UHFFFAOYSA-N 494.032 3.678 0 40 JHAB CCn1c(COc2ccc(F)cc2Br)nc2cc(S(=O)(=O)N(C)C)ccc21 24725364 WWWYDBUBCFWGDO-UHFFFAOYSA-N 456.337 3.787 0 40 JHAB COc1ccccc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)CC1 27937362 MYSJZRIWDYYBSA-UHFFFAOYSA-N 487.320 3.899 0 40 JHAB O=C(c1ccc(F)c(Cl)c1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 33257118 CLTWNYRYHZQNAM-UHFFFAOYSA-N 469.929 3.573 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c2ccccc2c2ncn(Cc3nc(C4CC4)no3)c(=O)c21 33281075 DEUOIZNZUCVGER-UHFFFAOYSA-N 484.516 3.697 0 40 JHAB COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c1 33740652 QNSGKAHNZVUVBJ-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NCCc1ccccc1 33784262 IDTHTDCKUUJRTB-UHFFFAOYSA-N 478.405 3.503 0 40 JHAB COc1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCCC4)nc3c2=O)cc1OC 38488985 UYTGVKHYEDADRH-UHFFFAOYSA-N 466.519 3.613 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4C4CCN(C)CC4)n3)cn2)cc1 49155231 YHHUODYVCLGANO-NRFANRHFSA-N 462.554 3.624 0 40 JHAB biogenic,in-vitro COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21 57427060 KPRHHQPPOWVBME-UHFFFAOYSA-N 463.559 3.846 0 40 JHAB C[C@@H](NCc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 58160582 QOCUHIQYNAJNFR-OAHLLOKOSA-N 453.967 3.771 0 40 JHAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccnc5)c(=O)n42)c2ccccc2CC3)cc1OC 58865085 DEEBUPIMZFHMPB-ZSJKCPIUSA-N 481.577 3.731 0 40 JHAB O=C(OCc1cc(-c2ccccc2)on1)c1sccc1S(=O)(=O)N1CCCC[C@@H]1CCO 62582129 NSBGEHCOMPAIEM-GOSISDBHSA-N 476.576 3.686 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccc(F)cc5Cl)nc34)n2)c1 67218882 XKNUSHPLKRRXFK-UHFFFAOYSA-N 492.898 3.630 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)cc1 67226424 VDLRNEPOEPDBTG-UHFFFAOYSA-N 499.449 3.701 0 40 JHAB Cc1cccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c1 67318624 RMGYAANHMWPGQZ-UHFFFAOYSA-N 451.486 3.738 0 40 JHAB O=C1C[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)c2cccc(F)c2)C(=O)N1c1ccc(F)cc1 95483626 YEOJLLRMIMGGTB-HXUWFJFHSA-N 464.424 3.668 0 40 JHAB O=C(Nc1ccc(I)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 104757381 YVWSIUQAHOWYIP-MFHOKPTLSA-N 492.357 3.820 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222568839 DCPCBMOYKREQMW-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222580417 QKJILDMJKXHCII-FYYLOGMGSA-N 487.666 3.526 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)c(Br)c1 222620051 QIKLIRAEQGCEFY-CQSZACIVSA-N 451.336 3.693 0 40 JHAB COc1cccc(-c2noc(CN(C)C(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)c1 223978604 HRUJBDYQFDSYJN-UHFFFAOYSA-N 486.594 3.567 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1OCC 224088178 KUQFGJCSDWICQO-MRXNPFEDSA-N 458.580 3.823 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1 224268139 WZXLYBWAYADXNQ-QGZVFWFLSA-N 462.974 3.926 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224536446 JPIKXNVLIFCUIU-JOCHJYFZSA-N 459.546 3.752 0 40 JHAB COc1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c1 224692892 SWHHRTXOEAGYSA-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c(OC)c1 224711226 PIAKXNWHSDFBQN-UHFFFAOYSA-N 483.590 3.875 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc21 225690071 MUDGVODZVXSZNC-UHFFFAOYSA-N 459.593 3.946 0 40 JHAB CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4ccc(C)cc4OC(C)(C)[C@@H]3C[C@H]2C1 257209134 BPECRKDWNXIPRA-KJLRJVQHSA-N 472.626 3.781 0 40 JHAB CC1(C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)CCN(Cc2ccccc2)CC1 257296567 RDIZUPGFLFYQCS-MUUNZHRXSA-N 461.606 3.955 0 40 JHAB CC1CCN(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 257305130 SONSNPMLBRQGDD-URXFXBBRSA-N 459.606 3.556 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 408654696 GJVDNDHLOOBAAF-YSZBQJHXSA-N 460.530 3.887 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408662185 MSQHBQAZRDBMAE-ZNJVELJLSA-N 488.540 3.745 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)cc1 408662921 OEOOBCGQMCTQFN-INIZCTEOSA-N 485.496 3.798 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(C)=O)c2)cc1 408665155 UXKRMXFJRWGCNX-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)c1C 408674160 YOILSJJIMNHJSF-HPVGEICNSA-N 496.563 3.819 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cccc(OC)c1 408993630 DUCLIIAUVYNQJD-FGSNJIQSSA-N 496.588 3.944 0 40 JHAB O=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 523853068 CDDJFLKDDVROQL-UHFFFAOYSA-N 497.485 3.661 0 40 JHAB Cc1cnn(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4cccc(Cl)c4)C3)c2)c1 585280729 ACJAEJYOUCUSHM-UIOOFZCWSA-N 486.012 3.691 0 40 JHAB COc1cc(CN2CCC(Nc3ncnc4sc5c(c34)CC(C)(C)OC5)CC2)ccc1OCCO 585292506 JXRPIXFPQHZSQY-UHFFFAOYSA-N 498.649 3.999 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC[C@H](CO)C3)ccc21 643576351 YDCLAEVKLVNYCI-QHCPKHFHSA-N 485.669 3.829 0 40 JHAB Cc1cccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167649 QUMYFYSRDMSSFD-XMMPIXPASA-N 459.590 3.850 0 40 JHAB Cn1ccc2cc(C(=O)N3CCO[C@]4(C3)C(=O)N(Cc3cccnc3)C[C@H]4c3ccccc3)ccc21 2055731807 YWTBQCWDJSLZBO-SVEHJYQDSA-N 480.568 3.611 0 40 JHAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1C 924974 FWBOYOPZQSMIRM-SFHVURJKSA-N 484.603 3.520 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nn3cc(-c4ccc(Cl)cc4)nc3s2)cc1 6134867 GAKPKBIJCPNSKJ-UHFFFAOYSA-N 461.956 3.614 0 40 JHAB COCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6442658 MUAYMHYSYUYBJX-UHFFFAOYSA-N 483.634 3.809 0 40 JHAB O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccc(F)cc1 8597800 AOBVOQHWRJJNOH-HSZRJFAPSA-N 470.909 3.640 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1 8834427 XFWQFHRKIMOKND-UHFFFAOYSA-N 455.594 3.845 0 40 JHAB CCOCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 8862324 BYPTWQYYJWHFEQ-UHFFFAOYSA-N 458.609 3.847 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(F)cc1 9133903 PGHPBMJJZQYFOA-SIKLNZKXSA-N 476.570 3.795 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1Cl 9182962 ISQMAILEXKGTGY-IYBDPMFKSA-N 494.997 3.811 0 40 JHAB O=C1C[C@@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CN1c1ccc2c(c1)OCCO2 9245465 GKNBVUCXJDTHGN-OAHLLOKOSA-N 494.935 3.705 0 40 JHAB Cn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1 9328982 XKZUWWZTZRLPAR-UHFFFAOYSA-N 454.943 3.569 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12 9381314 YSWCZTUKFMATBB-UHFFFAOYSA-N 463.471 3.605 0 40 JHAB O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 9421809 BPADUMLRAXIJTD-UHFFFAOYSA-N 490.570 3.989 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccccc4Br)CC3)CC2=O)cc1 9426617 LHUICHFCKACANW-SFHVURJKSA-N 484.394 3.988 0 40 JHAB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)ccc1O 9443751 POECHMWMYAGBAS-GOSISDBHSA-N 462.369 3.985 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(Cl)c(C)c1 9463828 QDJZQGVOKMAEFX-UHFFFAOYSA-N 452.960 3.849 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)N[C@@H]1CCCc2ccccc21 9487169 DZBCFYOPEUNBHE-FZKQIMNGSA-N 459.522 3.935 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)cc1 9490915 YQSVXCHGQLRZHA-UHFFFAOYSA-N 495.966 3.606 0 40 JHAB C[C@H]1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1 9519243 INNYLYOITCMYLW-KRWDZBQOSA-N 463.969 3.971 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1 9525941 ZDHYKWNDAOCOAK-QGZVFWFLSA-N 472.925 3.750 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1OC 9539799 ZLTCWOHLUDXKJV-UHFFFAOYSA-N 490.415 3.946 0 40 JHAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12 9549613 JVMPGOZLALJQOC-KRWDZBQOSA-N 494.642 3.926 0 40 JHAB Cc1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c(=O)n(-c2ccccc2)n1C 9661940 YJYSHDWRFLTTMR-UHFFFAOYSA-N 460.519 3.747 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1 9668643 SNHHOLGNGOVKHN-UHFFFAOYSA-N 465.575 3.523 0 40 JHAB O=C(/C=C/c1nc2ccccc2s1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9671277 AMJVCZNDBNZTBN-OUKQBFOZSA-N 470.572 3.910 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9740805 GNEKVAVJVCUUJS-LJQANCHMSA-N 457.932 3.874 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1 9743789 SOTJFHLZYAHDMI-UHFFFAOYSA-N 473.536 3.693 0 40 JHAB Cc1ccccc1CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 9963842 FGKNAYKELSWGEG-UHFFFAOYSA-N 472.994 3.978 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974428 QCDXLWARMFLRDZ-HNNXBMFYSA-N 467.385 3.887 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1C 10852200 MNWNTOASWRBEOB-UHFFFAOYSA-N 479.606 3.938 0 40 JHAB CSc1nc2nc(C)c(CC(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)c(C)n2n1 10970857 ZRZYKLOAYZVLCI-UHFFFAOYSA-N 495.634 3.604 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 11363410 FVEUPWQWSPMRPC-HNAYVOBHSA-N 466.563 3.653 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCc1nc(-c2ccccc2)no1 11473891 ZHXOXLXLTODMGI-UHFFFAOYSA-N 455.536 3.587 0 40 JHAB CCCCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCCC)[C@@H]1CCS(=O)(=O)C1 11514070 MIIQVNONJXOQMI-QGZVFWFLSA-N 499.724 3.783 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]n2)c(O)c1 11913753 JUIXAXAVKGZLDS-UHFFFAOYSA-N 454.552 3.764 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc21 12180462 AZAKTPSIOGRTJS-UHFFFAOYSA-N 458.989 3.642 0 40 JHAB CNC(=O)c1ccc(CN(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 12331873 YKUBEXUOMYPBDF-IBGZPJMESA-N 452.605 3.979 0 40 JHAB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4sc5c(c4C(N)=O)CCCC5)n3c2c1 12470086 AGWNCRDKLOSZNI-UHFFFAOYSA-N 481.603 3.970 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H](C)Oc2ccc(C)cc2)c1 12548570 DLUTZUAELYIVHD-MRXNPFEDSA-N 456.520 3.916 0 40 JHAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCN(Cc2ccc(F)cc2)CC1 12630559 WRUCKZLPFDBIAE-UHFFFAOYSA-N 467.566 3.975 0 40 JHAB COc1cc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)ccc1OC(F)F 12735238 WDSPMBZWCZFSND-UHFFFAOYSA-N 466.506 3.674 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 12787142 JXNZFEMFYVCVTJ-UHFFFAOYSA-N 499.036 3.944 0 40 JHAB O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)Nc1cc2c(cc1Br)OCCO2 12888454 CDLGZSSGHOHRTE-INIZCTEOSA-N 492.322 3.574 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1ccc(Cl)cc1 12948440 KNPRBCZYFAHZLU-NRFANRHFSA-N 453.930 3.793 0 40 JHAB CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13028952 NXTGEELDRMNQCF-OFVILXPXSA-N 477.609 3.657 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)Nc2cccnc2Cl)c1 13101075 GQMZGDWBVLPGGP-UHFFFAOYSA-N 474.922 3.915 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)[C@H](CC(C)C)N1C(=O)c3ccccc3C1=O)CC2 13577183 LFNNJEIOTOJYDF-KKSFZXQISA-N 450.535 3.860 0 40 JHAB biogenic COc1cc(-c2nc(CC(=O)N3CCN(Cc4ccccc4)CC3)cs2)cc(OC)c1OC 13723660 YBYIASMTXFWQIL-UHFFFAOYSA-N 467.591 3.723 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 14828985 KYLVTJLWFAQQDG-MCADVSAISA-N 485.650 3.617 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(F)cc4)N4N=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 15990506 FGWNJHUEYKTYOZ-VPBXCIAMSA-N 481.483 3.790 0 40 JHAB COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)cc1OC 17053032 KHRQWTBOGPXHQQ-UHFFFAOYSA-N 457.552 3.939 0 40 JHAB CCN(CC)CCCn1c(SCC(=O)NCc2ccccc2C)nc2ccccc2c1=O 19041602 CFBKQIPUCUAXOC-UHFFFAOYSA-N 452.624 3.845 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 19931048 KYAHSJYVYIXSLF-NRFANRHFSA-N 491.382 3.794 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 20049187 DRIPKXHHPWLBPS-LAUBAEHRSA-N 476.595 3.525 0 40 JHAB Cc1c(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 21051287 GYYPTSHFCSNMAV-UHFFFAOYSA-N 450.502 3.984 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 22130807 DXBIHSRRBZXDNW-VWLOTQADSA-N 497.592 3.738 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1 22799211 HSTOPPWVAPGSSE-UHFFFAOYSA-N 477.653 3.824 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)nn1-c1ccccc1Cl 23639735 LONRILGQRYZOSL-UHFFFAOYSA-N 457.361 3.806 0 40 JHAB COc1ccc(CN2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1F 23738321 FXEPOIPDVZWUFN-UHFFFAOYSA-N 475.973 3.777 0 40 JHAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Br)cc2C)cc1 24474162 NOVKBPKBUNCCPL-AWEZNQCLSA-N 487.441 3.802 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(OC)cc1 27016247 WYOBBVPGMGTCSZ-JOCHJYFZSA-N 495.557 3.639 0 40 JHAB CC[C@H](Oc1ccccc1F)C(=O)N(Cc1c(F)cccc1Cl)[C@H]1CCS(=O)(=O)C1 28231713 YPXXQTLHWHDROJ-LIRRHRJNSA-N 457.926 3.992 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 36051267 BUQXWBQVJHOEJL-UHFFFAOYSA-N 457.983 3.747 0 40 JHAB Cc1cc(C)n(Cc2cccc(NC(=O)CCn3c(=O)cc(C(F)(F)F)c4cn(C)nc43)c2)n1 36621265 DKSPYXLWKBTJMN-UHFFFAOYSA-N 472.471 3.644 0 40 JHAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1C 57289999 WKSJQKFKBVWKHP-SFHVURJKSA-N 488.704 3.910 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1OC 67218078 WHTDILKJGYOOPL-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 67219361 AVDCMXFRNYLWCN-UHFFFAOYSA-N 476.880 3.514 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1Cc1ccco1 67236344 DFUYXIKGDSWTRO-UHFFFAOYSA-N 466.519 3.582 0 40 JHAB CNC(=O)c1ccc(CN(C)C(=O)c2ccsc2NC(=O)c2ccc(Cl)cc2O)cc1 83882280 DCZKEERIICCSOD-UHFFFAOYSA-N 457.939 3.991 0 40 JHAB COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC 100667850 VUXNHPJFTFMXJZ-UHFFFAOYSA-N 458.551 3.945 0 40 JHAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2ccccc21 100816093 AIHPMJHXDGQHEI-IZHYLOQSSA-N 463.584 3.728 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)[C@@H]3C2=O)cc1 100859228 KNFBOQNCFIDGFB-RNXOBYDBSA-N 492.539 3.666 0 40 JHAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(C(=O)OCC)ccc21 100877216 ULIUTVLYVVGMDP-LNVKXUELSA-N 491.363 3.946 0 40 JHAB Cc1ccc(N/C(NCc2cccnc2)=C2/C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1 101378171 KZCNYBGLPUCTQP-FCQUAONHSA-N 455.518 3.703 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222426333 SIVKTLHRZSPUOS-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2ccccc2F)C1 222595804 LNFRORKWLXTVTG-MRXNPFEDSA-N 454.951 3.547 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222691283 XAYPNRBHEYZQSC-KRWDZBQOSA-N 474.579 3.522 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cccc(Cl)c1)S(C)(=O)=O 222701831 JYPTYSCSUOMOBJ-KBXCAEBGSA-N 452.960 3.533 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)s1 222722341 IJMSRHGVQALIPH-UHFFFAOYSA-N 474.608 3.797 0 40 JHAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 222854694 BHLCENZAPVYJED-IBGZPJMESA-N 482.602 3.992 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 223619569 JCEAHCANYPDXLT-UHFFFAOYSA-N 470.566 3.716 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(F)c(F)c1 223649898 OISRTPSASYCORN-UHFFFAOYSA-N 479.549 3.776 0 40 JHAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 223731688 VDEZXGBBHVGZMB-SANMLTNESA-N 476.573 3.859 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224261672 QCTJNTWKKQBOFV-VWLOTQADSA-N 495.645 3.712 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 224704399 QEYHKVWWJPBFBF-QFIPXVFZSA-N 473.614 3.529 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1Cl 225256392 AJELRQHCZUEPQL-SFTDATJTSA-N 455.971 3.836 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 225400035 DGFCUVCECMZVNS-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(OC)cc1 225443447 RPKYKKBRMKVANJ-OAHLLOKOSA-N 465.413 3.854 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccccc1 225497372 RNERPIXUVJYZQY-BJKOFHAPSA-N 454.559 3.879 0 40 JHAB CCC1(CC)C[C@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1 225558437 FEJATIMKMAZHJC-NRFANRHFSA-N 458.580 3.520 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3OC)s2)cc1 225571275 UNVZJSBAGGHFOA-UHFFFAOYSA-N 488.591 3.649 0 40 JHAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)s1 225846105 ONKCCAZOKCEUAW-GOSISDBHSA-N 490.632 3.862 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 225866529 YZPVENTXXSQAIB-HNNXBMFYSA-N 462.622 3.932 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644667 JIQAUHFPTMXIPM-CBUXHAPBSA-N 486.499 3.547 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCN(C)C[C@H](Cc2ccc3ncccc3c2)C1 257245438 IPNRMWVYWUJILH-NRFANRHFSA-N 471.561 3.752 0 40 JHAB Cc1cc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCCC(=O)N3)C2)nc(N2CCCCC2)n1 257310903 UHCJKUBSAPXQEF-HFZDXXHNSA-N 465.573 3.583 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1OC 260770339 RXCFETZRGGAWAH-FQEVSTJZSA-N 488.606 3.667 0 40 JHAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)cc1Cl 408578227 KIMVSQXKRCBPMK-KRWDZBQOSA-N 489.359 3.874 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 408604791 FVYROEIBMPDWSS-UHFFFAOYSA-N 451.548 3.783 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408664905 PTJNZTBYXMIHPL-UMWDTMKUSA-N 474.513 3.582 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc2)cc1OC 409027471 CTQKEKDJQKYEQC-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2C)cc1 409164525 JSRLCPAMNPTTSZ-QGZVFWFLSA-N 467.595 3.500 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC 409358128 KCAUJXBEBVDBOX-OVCLIPMQSA-N 452.410 3.796 0 40 JHAB O=C(C[C@H](c1ccsc1)n1cccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 524735787 YOBHAILENKCTLN-HXUWFJFHSA-N 464.012 3.716 0 40 JHAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4CC(=O)O)CC3)n2)s1 585263618 VYOUKTQZLGJGAL-FQEVSTJZSA-N 471.627 3.879 0 40 JHAB CCCCN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(NC(C)=O)CC2)C1 585284558 GAIAAXCYYBXLOQ-AREMUKBSSA-N 494.076 3.724 0 40 JHAB C[C@](O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 1388656 JAFBYMDKLNAJND-INIZCTEOSA-N 455.376 3.888 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(F)cc2)cc1OC 2093504 XPVKCJOZLBXCGG-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cccc5ccccc45)sc3nc2=O)cc1 2453700 HTIWEBFCHYOKKZ-KQWNVCNZSA-N 455.539 3.592 0 40 JHAB COc1ccc(Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(OC)c(OC)cc32)cc1 2691134 PXWWYRXJEDFFIX-UHFFFAOYSA-N 465.527 3.908 0 40 JHAB Cc1ccccc1NC(=O)C[C@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=S)N1C[C@@H]1CCCO1 2792889 QDJJVBBQWHAUCU-UNMCSNQZSA-N 466.607 3.571 0 40 JHAB 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NC(=O)c1c(NC(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)sc2c1CCCC2 9703489 FSTAADPVGXORTM-UHFFFAOYSA-N 452.532 3.685 0 40 JHAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 9796054 CNYBPEMCDWUGLJ-UHFFFAOYSA-N 471.970 3.671 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 10026378 HYXGGAJNACVUSF-OBGWFSINSA-N 478.618 3.818 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)c2)cc1 10214581 GBJAEDQHUMJBLE-IBGZPJMESA-N 475.574 3.892 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 10900291 VIYRKPAIRYCETP-UHFFFAOYSA-N 455.986 3.687 0 40 JHAB CCCc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)cc1 11104620 QFCVWUPCOVZUFV-UHFFFAOYSA-N 452.580 3.843 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(CSc3nccn3C)o2)cc1S(=O)(=O)N(CC)CC 12525430 YXZSWWMQULGMRF-UHFFFAOYSA-N 492.623 3.987 0 40 JHAB CSCC[C@@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nc2ccccc2[nH]1 12534936 QXBAWGBGGOVAHO-HXUWFJFHSA-N 487.589 3.528 0 40 JHAB 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CCOc1ccccc1NC(=O)COC(=O)CC(C)(C)CC1=NS(=O)(=O)c2ccccc2N1 15962598 XPURLVYSUCBGNK-UHFFFAOYSA-N 473.551 3.586 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)cc1Cl 17051075 FVRQVBBMKAVTBE-UHFFFAOYSA-N 474.966 3.907 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)cc1Cl 17120660 VBKKFAWOFJSONY-UHFFFAOYSA-N 476.961 3.524 0 40 JHAB CCCCS(=O)(=O)Nc1cc2c(C(=O)OCC)c(C)n(S(=O)(=O)CCCC)c2cc1C 19923866 BQJDCAIIFKGOQW-UHFFFAOYSA-N 472.629 3.955 0 40 JHAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1)c1ccccc1F 20047258 IGMANQOGJIWNMT-UHFFFAOYSA-N 459.518 3.708 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1N1CCCC1=O 20107743 BCWPNJGUQOKYFG-UHFFFAOYSA-N 472.991 3.826 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(Cl)cc1Cl)C(=O)N1CCNC1=O 21605183 BSJCHLISAHPSGL-ZDUSSCGKSA-N 491.400 3.978 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccco2)cc1Cl 22269409 FAJBRIXXSTXDJQ-HXUWFJFHSA-N 462.955 3.538 0 40 JHAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(Br)cc1 22798823 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3.553 0 40 JHAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ncc(I)cc2C)c1 32125103 ZUEKLPZYYYTAAP-UHFFFAOYSA-N 485.347 3.919 0 40 JHAB COc1ccc(C2=NN(C(=O)COC(=O)c3cc(S(C)(=O)=O)ccc3C)[C@H](c3ccco3)C2)cc1 32721655 WTUBJSCAQFLVIZ-QFIPXVFZSA-N 496.541 3.535 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 32857772 ICEHDOVRXNZOIQ-MHZLTWQESA-N 485.544 3.698 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 35436309 CUWIADQKWIYVKE-VWLOTQADSA-N 497.592 3.829 0 40 JHAB CCOC(=O)c1cc(C)n(CC(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1C 39984948 QYHFZQUQKPGIMS-UHFFFAOYSA-N 491.516 3.999 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1 95945769 BJZQMTZGLWTOMS-UHFFFAOYSA-N 452.518 3.661 0 40 JHAB O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3ccsc23)CC1)c1ccc(F)cc1 95949011 OWIFJKSWUOQDJI-UHFFFAOYSA-N 460.478 3.797 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 100398901 OSDOHGCCAJCEIL-VQDLLJBESA-N 476.529 3.579 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1CCCN1CCOCC1 223168658 BTZFEKUHUVRFOF-QZTJIDSGSA-N 467.458 3.600 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccccc2C)cc1 223542859 AOKIKWJFCYVRPV-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 223741263 LNTNCCBXHDNEKN-SFHVURJKSA-N 462.587 3.719 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223773792 RHCFPMKWRSJJTD-NRFANRHFSA-N 499.677 3.800 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-n1cnnc1 225037780 IGFPVJLENZQMIV-RPWUZVMVSA-N 472.622 3.878 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225089007 UOENUTOEYZYDGG-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225240155 RIDCQTDTCQNWMH-NRFANRHFSA-N 498.020 3.579 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1 225558407 FEJATIMKMAZHJC-OAQYLSRUSA-N 458.580 3.520 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)s2)cc1 225643188 SDDJGOSUGMWUCF-UHFFFAOYSA-N 472.592 3.887 0 40 JHAB COc1ccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3cccc(C)c3)n2)cc1 225854382 WDQLQDFRPAVGRY-STZFKDTASA-N 458.474 3.734 0 40 JHAB Cc1nc(CC2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)cc(Nc2ncc(C)s2)n1 257208203 BLDBNPPIKCVCGX-UHFFFAOYSA-N 451.600 3.990 0 40 JHAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(=O)Cn1ncc3ccccc3c1=O)[C@H]2Cc1ccccc1 257228452 FTXKESMIHRUKLK-RVQLLOJVSA-N 470.617 3.872 0 40 JHAB Cc1ccsc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257257817 KRFCVGBGTVFMLM-DEOSSOPVSA-N 478.058 3.524 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408592787 OQIKXJRMIRZGSD-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408648958 YVWUAGBDOFYDKL-STZQEDGTSA-N 458.514 3.663 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)CC1=O 408655433 HBSQTSKVIOZQNH-XHIHJMKYSA-N 490.556 3.969 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c(C)c2)CC1=O 408657637 ISAADNTYLDHGQX-GIVPXCGWSA-N 460.530 3.942 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1 408661588 XKFRRLVNHGZUIR-QPJICYPMSA-N 466.921 3.786 0 40 JHAB CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 409093913 BPHDYUHTVDYWTG-BJMVGYQFSA-N 465.119 3.731 0 40 JHAB CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 409094990 GRHBAMXTGVSIBW-LICLKQGHSA-N 488.338 3.696 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O 409108396 XJXNKOJDCMGKHA-YBFXNURJSA-N 472.494 3.831 0 40 JHAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409164325 GWHUAAYEKSHQFI-MHWRWJLKSA-N 475.320 3.911 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1 409335932 QKZHJERMXHAUOL-GFCCVEGCSA-N 459.337 3.780 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 409357756 JSTOTLVZQFPVPQ-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2coc3ccccc3c2=O)C1=O)Nc1ccc(F)c(F)c1F 409381435 UDZITVAGHPLIBT-CHHVJCJISA-N 460.389 3.885 0 40 JHAB O=C([C@H]1CCCN1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643560765 HQKNMOFCDGWBEF-AREMUKBSSA-N 457.574 3.829 0 40 JHAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cn1nc3ccccc3n1)CCOCCO2 643572631 KDJSXGBVAHDFPO-UHFFFAOYSA-N 456.546 3.768 0 40 JHAB O=C(NCC1CCN(C(=O)c2ccc(Br)o2)CC1)c1ccc(Br)o1 844841 BFLMULCDPODCSK-UHFFFAOYSA-N 460.122 3.680 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 1506048 BKIMHYBMDYURRK-UHFFFAOYSA-N 450.560 3.550 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1 2059826 XQYLJHPJADGVAV-FVIVVMBBSA-N 454.551 3.952 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)c(OC)c1 2691018 QAEMRFDLVVPDPG-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c(OC)c1 2692288 YELMVQVTYGZZBK-UHFFFAOYSA-N 461.503 3.871 0 40 JHAB O=C(NC[C@H]1CCCO1)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 2973702 QJKTXGIGMPAPAE-MRXNPFEDSA-N 474.380 3.779 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(CC)C3)cc1 3007004 MTWYQSFAZNAGLB-UHFFFAOYSA-N 493.651 3.586 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(Cl)cc4)ccc(=O)n2C3)cc1 4237399 OVLNKTUPOMSTRT-PKOBYXMFSA-N 498.004 3.935 0 40 JHAB biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1 4529170 YKYDMBIPDRBPLF-AWEZNQCLSA-N 487.559 3.691 0 40 JHAB O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1)NC1CCCCC1 6475217 JWBZSRQPWKRVDO-UHFFFAOYSA-N 487.539 3.510 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1C 6501125 MKUWTASJIUTIAU-NRFANRHFSA-N 464.570 3.811 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 8752368 ORXAZPIEPWEILB-MUUNZHRXSA-N 485.540 3.521 0 40 JHAB Cc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)c(C)c1 8922517 YYOLVUPHRCCMKR-UHFFFAOYSA-N 468.579 3.950 0 40 JHAB O=C(CSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9096899 GXRURFMTARKDKK-UHFFFAOYSA-N 496.054 3.692 0 40 JHAB C[C@@H](O)CN(C[C@@H](C)O)c1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9109351 ZNWCYJCBRPXWQM-ZIAGYGMSSA-N 468.579 3.919 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 9234728 DFWPROKMOKERAE-IBGZPJMESA-N 473.529 3.625 0 40 JHAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9261322 SKZGTGUIIDWXJR-UHFFFAOYSA-N 477.634 3.714 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1OC 9338434 XRBKOSGEXBLKTK-KPKJPENVSA-N 479.514 3.941 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3)C2)c1 9349058 HBVQQFYNKKRFNV-HSZRJFAPSA-N 469.588 3.988 0 40 JHAB COc1cccc(-n2nc(C)c(CCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2C)c1 9377585 OPTKIHAKTUXHRL-UHFFFAOYSA-N 473.577 3.937 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)cc2)CC1 9379189 MSHWMDILNJHRPW-UHFFFAOYSA-N 458.562 3.989 0 40 JHAB C[C@@H]1CCN(C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc2S1 9451814 YMCMYYUGQISDJA-QGZVFWFLSA-N 467.591 3.983 0 40 JHAB Cc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)o1 9544879 FVYCRZIEEKKDQJ-KXKDPZRNSA-N 480.970 4.000 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCOCC1 9631762 YXMCKUQQRYMBKI-UHFFFAOYSA-N 467.547 3.585 0 40 JHAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1Cl 9713423 ICXNVFDTFUAUMS-CQSZACIVSA-N 491.935 3.618 0 40 JHAB COc1ccc(C2=NN(C(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)[C@H](c3ccco3)C2)cc1 9781376 OYYSSTIJNQMZIG-FQEVSTJZSA-N 462.437 3.622 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCCCC3)cc2)cc1 9835043 XCFMUKRKSNRDHF-UHFFFAOYSA-N 486.638 3.512 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 10446953 JBLBVLPXDGOSQK-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)no1 10499453 KTBGJGRSCRQUGQ-OAHLLOKOSA-N 487.607 3.642 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 11472784 OGPWMRLWOWKCCZ-MRXNPFEDSA-N 492.981 3.901 0 40 JHAB CCc1ccc2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 11915017 PZFCBDIBBFGLMK-GOSISDBHSA-N 459.951 3.838 0 40 JHAB COC(=O)C1=C(C)Nc2sc(C(=O)Nc3cc(C)on3)c(N)c2[C@@H]1c1ccc(OC)c(OC)c1 12446702 NHGXATMVBUSGLP-QGZVFWFLSA-N 484.534 3.901 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cc1 12576149 LDBNYIMLVGYKKR-UHFFFAOYSA-N 477.542 3.835 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C1 12620632 KSFDBKDTUOVHMQ-HNNXBMFYSA-N 474.970 3.864 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC[C@H](c1ccccc1)N(C)C 12687041 GDABPCAZWGGZHJ-HSZRJFAPSA-N 455.555 3.968 0 40 JHAB COc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(OC)c1OC 12769248 PEGPVQINJVHRPT-UHFFFAOYSA-N 453.564 3.794 0 40 JHAB CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccco1 13010762 JWVZYKZPFRKHNM-OAQYLSRUSA-N 475.998 3.786 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13029437 JUEQCBYCFWMAHW-LVXARBLLSA-N 475.593 3.547 0 40 JHAB C[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccccc1 13038367 DCBUSGVFDFEPEU-XAVZPLJISA-N 456.564 3.835 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O 13109518 KGDALVZBVBXHIU-UHFFFAOYSA-N 499.523 3.994 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498771 COHRGPNKXVYXHP-DEOSSOPVSA-N 476.581 3.569 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccco1 13506044 HHCVPBBPNQCVEN-QHCPKHFHSA-N 481.574 3.913 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13508307 LHATUHZOANIWMX-SANMLTNESA-N 489.551 3.724 0 40 JHAB COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13898834 JXVWVGASQWGNNZ-UHFFFAOYSA-N 476.595 3.747 0 40 JHAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(CC)CC)cc3)C2=O)cc1 14094712 IRLHXHGDGVUATJ-SANMLTNESA-N 464.566 3.527 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc2c1CCN(Cc1ccccc1)C2 14162749 NSRLPJQQCRTPFX-UHFFFAOYSA-N 470.620 3.947 0 40 JHAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 14233129 GXAZYUIAJHUICX-XMMPIXPASA-N 451.910 3.929 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)N1CCCCC1 14291809 VIEQRLFZQPPMLG-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(Br)ccc2Cl)c(=O)[nH]c1=O 14653348 VDPMOWNEFJAMJL-UHFFFAOYSA-N 495.761 3.775 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2cccc3c2CCCC3)n1C)N1C(=O)COc2ccccc21 15019064 ISJBCFAKIDNPBU-MRXNPFEDSA-N 477.590 3.911 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1C 15019258 WVARQBXOHYRFSY-INIZCTEOSA-N 451.552 3.649 0 40 JHAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 15383264 PUPYEJJKNUYFNT-HNNXBMFYSA-N 490.935 3.547 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3cc4c(cc3Cl)OCO4)c2)C1 16477064 AXLYWZFWXNNKFI-OKILXGFUSA-N 450.944 3.988 0 40 JHAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)N1c2ccccc2NC(=O)C1(C)C 16731126 GUEWOLLQWFUONO-AUUYWEPGSA-N 479.562 3.572 0 40 JHAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 16750785 MVMQOJYZGRZEIG-XMMPIXPASA-N 496.535 3.607 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c(Br)c1 18126531 JYFFTTFOFVNVQH-MVOHMCPASA-N 494.389 3.806 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 19312795 MGHGTULFSLDDHU-UHFFFAOYSA-N 468.560 3.899 0 40 JHAB Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC[C@@H](O)CN4CCOCC4)ccc3c2=O)c1 19912273 ZYMAJQSEPDVQLF-INIZCTEOSA-N 479.451 3.984 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005500 FMSCZCODJJJEOH-NRFANRHFSA-N 484.574 3.631 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1C 20008508 WVXPBOBFWCMEPO-HSZRJFAPSA-N 456.608 3.900 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 20485222 BZTHKDIVVRPONL-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 20492710 RWWMSGYORIZKNT-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB COc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 21192584 HCCVDNZONLDUJJ-UHFFFAOYSA-N 456.539 3.697 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)c2cnc3ccccc3n2)c(=O)[nH]c(=O)n1Cc1ccccc1 21893021 ODFHRBRQXAKLKX-UHFFFAOYSA-N 496.571 3.648 0 40 JHAB Cc1ccc(CN(C)C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 22526043 WTDXQVWJICPYRD-XMMPIXPASA-N 450.560 3.751 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 22530706 UOCACFTWUAADAO-IBGZPJMESA-N 450.626 3.685 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O)Nc1cccc(F)c1 23108803 QFBIFNWTLRYRNH-UHFFFAOYSA-N 455.540 3.960 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2F)s1)NC[C@H]1CN(Cc2ccccc2)CCO1 23330315 OMRACMWTBKNVFG-KRWDZBQOSA-N 473.599 3.530 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCCN2C(=O)c3ccccc3C2=O)cs1 23631252 HKORNUHDJVPPNV-UHFFFAOYSA-N 463.515 3.947 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 25520943 ZQARLSGAXHWRNN-MHECFPHRSA-N 485.028 3.704 0 40 JHAB O=C(NCCSCc1ccco1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113707 VFPNKHWSUNGHBV-OAQYLSRUSA-N 493.006 3.939 0 40 JHAB Cc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3 26355996 NZRLFROVRNVHFE-UHFFFAOYSA-N 450.608 3.841 0 40 JHAB COc1ccc(CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)c(OC)c1OC 27501046 RUUITXTZFXLGFR-JOCHJYFZSA-N 462.546 3.712 0 40 JHAB CCOc1cc(CNC[C@@H](Cc2ccccc2)N(CC)CC)ccc1O[C@@H](C)C(=O)N(C)C 30902909 YAXBBGQWVRKGLH-XUZZJYLKSA-N 455.643 3.984 0 40 JHAB O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1 31682174 POQXTZULUKWECJ-UHFFFAOYSA-N 461.493 3.812 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1 32640373 GDJWPUGWNHXIOY-RBUKOAKNSA-N 464.012 3.670 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccc(N4CCCC4=O)cc3)CCCC2)c1 32857724 JVUNZCVEKCGDJU-UHFFFAOYSA-N 454.592 3.833 0 40 JHAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@@H](C)c1ccccc1Br 32879754 PEIGFORQHNDUEW-RCDICMHDSA-N 456.340 3.625 0 40 JHAB O=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1cccnc1-n1cnc2ccccc21 32928571 HUQDBPBKZGJCJU-UHFFFAOYSA-N 481.512 3.875 0 40 JHAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)NCc3cccc(OC)c3)nnc12 33255063 WJVDDFMQRRWWDT-UHFFFAOYSA-N 471.970 3.525 0 40 JHAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 34878068 ZJIOYVLMSBJFAF-JRGCBEDISA-N 451.585 3.632 0 40 JHAB CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(C)C[C@@H]12 36056326 WCLPROWZLCLCAL-GGAORHGYSA-N 453.384 3.843 0 40 JHAB O=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)N1c2ccccc2CCc2ccccc21 37163015 BGJMXCHYCFCSOA-UHFFFAOYSA-N 456.420 3.874 0 40 JHAB Cc1nn2c(ncc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccc(F)cc1 40396999 ATMXFSCXBWETMI-UHFFFAOYSA-N 494.486 3.856 0 40 JHAB CCOc1ccc(Nc2nc(N)nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1 54147163 DWDBRKPZUVDBJE-UHFFFAOYSA-N 473.503 3.937 0 40 JHAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57642945 GQPXEKFVOIJECB-QHCPKHFHSA-N 458.566 3.513 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(C)C3CCN(c4ccccn4)CC3)CC2)c(C)c1 58182880 IFMNISNDZPYMEA-UHFFFAOYSA-N 484.666 3.535 0 40 JHAB CS(=O)(=O)Nc1ccc(CNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 62566536 IDBMQYBOIINFTB-JOCHJYFZSA-N 485.993 3.889 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1 64985705 NSHGRFDLZPLRIK-JOCHJYFZSA-N 488.949 3.952 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C)Oc3cc(C)ccc32)cc1 64986012 UAQHSYDUGLXITO-XMMPIXPASA-N 450.560 3.885 0 40 JHAB COc1c([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc2c(c1OC)OCO2 66087875 BFGUJEVWXROHGC-CYBMUJFWSA-N 454.410 3.535 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286074 DXNJQYCMLCXNEY-JOCHJYFZSA-N 490.938 3.612 0 40 JHAB Cc1ccc(C)c([C@H]2NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C3=C2C(=O)OC3)c1 67288764 FHSFARFOHGQOQN-HXUWFJFHSA-N 470.323 3.582 0 40 JHAB CCOC(=O)C[C@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1oc(CO)cc(=O)c1O 71279653 GIPCRLPLKYFAKM-HXUWFJFHSA-N 468.502 3.553 0 40 JHAB COc1ccc(OC)c(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)(C)C)no4)cn3)c2C)c1 71768645 OQKRZBKMAJEFSV-UHFFFAOYSA-N 476.537 3.870 0 40 JHAB O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c1CN1CCc2ccccc2C1 79502154 ZWSWOBWAGHCFKH-UHFFFAOYSA-N 465.981 3.879 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)cc1 85644500 TWKHCZQUPTVTLQ-UHFFFAOYSA-N 453.458 3.678 0 40 JHAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2 95929311 ZQOXZZPWMHXENN-XOBRGWDASA-N 493.979 3.991 0 40 JHAB COc1ccc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 96336039 SOJQRPLZTCCVLB-REWPJTCUSA-N 467.474 3.514 0 40 JHAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(F)c(Cl)c1 113482556 DZVLIFAQQFTQTI-CHWSQXEVSA-N 451.976 3.717 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1C 148832720 ZUNYWVKJJCRERM-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 198103273 DVYHMLZQPXGJSV-UHFFFAOYSA-N 458.923 3.945 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1 222511070 IHAIHTGVOVNSMU-RCZVLFRGSA-N 488.592 3.704 0 40 JHAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCC1 222704342 NBEKUDACFBFDQC-MRXNPFEDSA-N 476.620 3.845 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 222726365 OGBYZJPUMNXQRV-AWEZNQCLSA-N 451.350 3.861 0 40 JHAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)c(Cl)c1 223112731 FYVAJPCWRILUIV-UHFFFAOYSA-N 471.406 3.624 0 40 JHAB O=C(NCCOc1cccc2ccccc12)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223559198 OLYVPJRHCBWCOI-OAQYLSRUSA-N 458.967 3.842 0 40 JHAB COc1ccccc1OCCNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780776 PLZFRLLDLHNGTF-IBGZPJMESA-N 484.574 3.837 0 40 JHAB Cc1ccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224419652 XNFDKWAYTSKVQY-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCCC4)c3)CC2)cc1 224679847 YOQPVCGJXWIEDV-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O)CC(C)(C)O2 224730481 QPHUMTVTSJFTKA-IBGZPJMESA-N 476.595 3.669 0 40 JHAB COCc1cccc(NC(=O)CCCN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c1 224917557 FFKXBTDMVNLIQK-UHFFFAOYSA-N 470.975 3.689 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCN(S(C)(=O)=O)c4cc(Cl)ccc4O3)s2)cc1 224930358 LFQLHNNYMIYZFW-KRWDZBQOSA-N 478.983 3.723 0 40 JHAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 224986280 PYGZUHPDYBXDHE-QFIPXVFZSA-N 499.677 3.670 0 40 JHAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 224993940 KSWNNVXRTWYZRI-QGZVFWFLSA-N 454.976 3.699 0 40 JHAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c1 225660785 AQGRJWQZRUPOSU-MRXNPFEDSA-N 463.372 3.778 0 40 JHAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1 226013874 DFUVTBBENAOPRX-UHFFFAOYSA-N 482.997 3.672 0 40 JHAB CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)CC1 257250768 JNXJWKSZFZIAPL-HHHXNRCGSA-N 465.569 3.704 0 40 JHAB C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(Cl)c2OCC(=O)O)C1 257314561 UXMHNWXPROTRAY-YCRNBWNJSA-N 465.905 3.793 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1 408560308 OKLGVPWSXMKTGX-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1OC 408561660 URWKWQNOJJARDK-QFIPXVFZSA-N 486.634 3.586 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 408615460 AJMOSMMTIIKESA-UHFFFAOYSA-N 481.574 3.530 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)cc1 408615568 QTMHDYFMEWEVON-SFHVURJKSA-N 461.493 3.756 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(C)c1 408658708 LOJOYTVMEROVEV-XQOSCOKLSA-N 494.547 3.677 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408668008 QSLLSSOVDLALRJ-FHQRFLIISA-N 490.943 3.918 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3OC)cc2)c1 408682418 YKFZGXUZKYSLGY-MRXNPFEDSA-N 486.546 3.919 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408694109 BONPVVLFFFMDEI-UHFFFAOYSA-N 451.976 3.663 0 40 JHAB CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409207627 ZALZHKIGXVFVER-MHWRWJLKSA-N 478.286 3.791 0 40 JHAB CC(C)c1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 409216767 LJRRPVUNKSJUBR-UHFFFAOYSA-N 451.596 3.954 0 40 JHAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O 409246085 DREFTXJOYZHNOW-MHWRWJLKSA-N 466.250 3.922 0 40 JHAB O=C(CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1)N1CCN(c2ccccc2)CC1 575617076 XLHNGQHNDLRHQO-UHFFFAOYSA-N 499.596 4.543 0 40 JHAB COc1cccc2sc(N3CC(C(=O)N4CCN(c5ccc(C(F)(F)F)cn5)CC4)C3)nc12 585250809 PSVXEEZNDBDXML-UHFFFAOYSA-N 477.512 3.504 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCCn3cccn3)CCO2)C1=O 643557691 ZFGAPUGAIZTXRA-MUUNZHRXSA-N 496.652 3.695 0 40 JHAB COc1ccc(C(=O)N2CCC3(CCCCOCCN(C)C(=O)c4ccccc4OC3)CC2)cn1 643580355 VTJUPEBQGYNHBP-UHFFFAOYSA-N 481.593 3.664 0 40 JHAB C/C(N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1)=C(/[O])OC(C)C 1560405145 BHJHQDREIGQXIB-CAROCFPZSA-N 475.466 3.677 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)o2)cc1 922203 SEGAZYNTKHMFBE-UHFFFAOYSA-N 460.581 3.806 0 40 JHAB COc1cc(S(=O)(=O)N(Cc2ccccc2F)[C@H]2CCCC[C@H]2C)ccc1-n1cnnn1 934116 YTQNIDJRLVZHBD-UZLBHIALSA-N 459.547 3.580 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1 983607 NXFZGHGDWPUSCH-UHFFFAOYSA-N 459.337 3.683 0 40 JHAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(N)=O)c4c(CC)cccc34)N(C)C2=S)cc1 1106932 AUUIAMZYPSEWHJ-BKUYFWCQSA-N 462.575 3.692 0 40 JHAB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1 2316566 JTWUTLXJHZUKIR-UHFFFAOYSA-N 452.970 3.724 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 3021241 OYSVBBNXVRCYJC-UHFFFAOYSA-N 466.840 3.771 0 40 JHAB CCOc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccco2)c(=O)n1-c1c(C)cccc1C 3336651 HYOOOIHPHZEYCB-PNFCUBBESA-N 485.565 3.649 0 40 JHAB COc1ccc2c(CC(=O)N(CCC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1 3428003 UPTNZZDDWYKRSK-UHFFFAOYSA-N 490.560 3.544 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)no1 4093125 COWJWYVHSJJFRM-XMMPIXPASA-N 495.605 3.987 0 40 JHAB COc1cc([C@H]2S[C@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC 8716641 ZLHXMEDFNYDOGB-OYLFLEFRSA-N 469.563 3.677 0 40 JHAB Cc1c(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 8768103 POOYHXOTLBDARO-LTGZKZEYSA-N 458.543 3.956 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)n1-c1ccccc1 8900370 HPONALRYXWTBAN-IBGZPJMESA-N 488.569 3.991 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](C)c3ccc(F)cc3)nnc12 9139626 PBQJXLLMOJZQFS-HNNXBMFYSA-N 453.543 3.953 0 40 JHAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1nccs1 9262515 IOCMWBMIXFJXMV-UHFFFAOYSA-N 470.502 3.685 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1 9289283 LPXWIFAMAGBAFM-XMMPIXPASA-N 477.586 3.704 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)NCCC(=O)NCCc1ccc(Cl)cc1Cl)CC2 9303196 WDZDJSZJDUHKDO-UHFFFAOYSA-N 480.392 3.827 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 9349144 ZKGAXONDFABUJG-UHFFFAOYSA-N 467.934 3.754 0 40 JHAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc2c(c1)CCC2 9493000 IGACRDVVRWCLJI-UHFFFAOYSA-N 456.498 3.887 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)nn3-c3ccccc3)n2C)cc1 9516748 LZEDCKYYCKXSES-UHFFFAOYSA-N 464.551 3.628 0 40 JHAB C[C@@H](OC(=O)Cn1nc(-c2ccccc2)oc1=O)C(=O)Nc1ccc(OCc2ccccc2)cc1 9594793 SXZXYSUHHOFYDW-GOSISDBHSA-N 473.485 3.653 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)[C@H]1COc2ccccc2O1 9613390 LDGOTSNPTHPKEK-XMMPIXPASA-N 485.606 3.630 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1C 9664739 VWKDEECTDBQAPE-UHFFFAOYSA-N 459.543 3.695 0 40 JHAB O=C(COc1c(Br)cc(Br)c2cccnc12)NC(=O)NC1CCCC1 9670289 XHAXWVAASPGXFR-UHFFFAOYSA-N 471.149 3.907 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccc(Oc2ccccc2)cc1 9675247 VBXJDNPYCLIYDI-YADHBBJMSA-N 477.427 3.689 0 40 JHAB CSc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)c1 9707582 WPLRNRQRBKVURX-UHFFFAOYSA-N 458.565 3.885 0 40 JHAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 9782565 XJKHCHLDTYPCAF-UHFFFAOYSA-N 472.570 3.699 0 40 JHAB CC[C@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1)N(C)C 9980903 FRUAUEKJIPKIBE-OAHLLOKOSA-N 473.521 3.669 0 40 JHAB Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2c1[C@@H](C)CC2=O 9989420 JYQUMJLUNRIUOS-KRWDZBQOSA-N 456.564 3.877 0 40 JHAB Cc1cc(C(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c(C)n1-c1nccs1 10016242 FWVHVIAOGZOBDE-UHFFFAOYSA-N 464.547 3.693 0 40 JHAB CCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)cc1 10253246 ACHDWUKQDFKNNR-UHFFFAOYSA-N 457.621 3.598 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(OC(C)C)cc1)c1c(C)cc(C)cc12 10335638 QTUWHSFPTKPSJF-RUZDIDTESA-N 480.590 3.793 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 10899815 BSZWBLNKBVKYHF-OAQYLSRUSA-N 473.614 3.875 0 40 JHAB CN(CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1ccccc1 12543838 RFUXTVQQZXMIEI-UHFFFAOYSA-N 467.994 3.523 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@H](CCSC)N1C(=O)c3ccccc3C1=O)O[C@@H](C)C2 12767906 MRNHWPRSNBLHJL-LIRRHRJNSA-N 454.548 3.765 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1OC 12919287 QIMMHHFJUOZXRG-UHFFFAOYSA-N 472.538 3.958 0 40 JHAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N[C@H]1CCSc2ccc(F)cc21 12974942 NJIDHKUXYIPFFF-MHECFPHRSA-N 453.539 3.868 0 40 JHAB Cc1sc2nc([C@H](C)OC(=O)CNC(=O)c3ccc(Cl)cc3Cl)[nH]c(=O)c2c1C 13075023 VKJUMZIHDRJACS-VIFPVBQESA-N 454.335 3.942 0 40 JHAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 13117104 UTLWSNRNFZTTIU-QGZVFWFLSA-N 473.558 3.914 0 40 JHAB NC1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)c2)S1 13128057 ATZHOYWAMSCNEB-NRFANRHFSA-N 492.532 3.833 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498589 PTXNEAXMDWOCFT-XMMPIXPASA-N 460.582 3.869 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501503 SWRQXSCLHMDQTM-KCWPFWIISA-N 492.620 3.916 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)c(C)c1 13501656 OQJJFDKNZQBQFA-UHFFFAOYSA-N 468.554 3.967 0 40 JHAB COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccc(Cl)nc1)n2C 13728085 WLQUIDKCJQDSHA-UHFFFAOYSA-N 463.925 3.855 0 40 JHAB Cc1cc(CSc2ncccc2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1 14246499 PNWCIPPWVCONKV-UHFFFAOYSA-N 480.546 3.890 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)c(C(F)(F)F)c1 14421743 IUSOFZNDWJCJSJ-OKILXGFUSA-N 499.511 3.714 0 40 JHAB O=C(NC1CCN([C@@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1)c1ccc(F)cc1 15024128 LYDQSNLWCZAUHQ-LJQANCHMSA-N 464.324 3.659 0 40 JHAB COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)cc1OC 15783350 UVYIUCMORDHYDF-FQEVSTJZSA-N 452.536 3.690 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=S)n(-c3ccc(Br)cc3)c1=O)NCC2 17045483 KXNQONJPVVTKDJ-GOSISDBHSA-N 490.379 3.615 0 40 JHAB biogenic Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 19220730 QGFLGICJRBJZPA-HSZRJFAPSA-N 463.630 3.618 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)c3nc4ccccc4n32)cc1 19962001 FRHMJBLYNCJNRV-OAQYLSRUSA-N 470.485 3.890 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1OC 20019766 BLNHSBOUOCWBIV-LJQANCHMSA-N 498.601 3.781 0 40 JHAB O=C(CCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)N1CCc2ccccc2C1 20152907 CCHVDPFXLLYSKF-UHFFFAOYSA-N 491.950 3.979 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O)[C@@H]1CCS(=O)(=O)C1 21126642 LTWZYRIYMQZODQ-SJLPKXTDSA-N 453.601 3.610 0 40 JHAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(I)cc1 21275663 YAFQDAVESYZDCS-PGBBXINNSA-N 452.336 3.951 0 40 JHAB Cc1c(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)c(=O)n(-c2ccccc2)n1C 21840314 SQUDNGWAYCULPT-UHFFFAOYSA-N 452.312 3.889 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 22232819 JIZSRUUKHQWBFL-UHFFFAOYSA-N 485.537 3.768 0 40 JHAB COc1ccc(CN2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)cc1F 22431640 BWSXIDWEPCFQLK-UHFFFAOYSA-N 469.479 3.941 0 40 JHAB CC(C)c1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 22466651 ZOWWEBLYOBXKKF-UHFFFAOYSA-N 462.550 3.866 0 40 JHAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc3c(Cl)cc(Cl)cn23)n1 22662083 UNITXADADVVJEF-UHFFFAOYSA-N 465.322 3.901 0 40 JHAB Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccc(Cn5cc(Cl)cn5)cc4)nc13)O2 22819631 PUFXQEMBBIMPSB-IBGZPJMESA-N 498.938 3.740 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)cc(-c3cccs3)nc21 24777935 JWISIGNANYGVKQ-UHFFFAOYSA-N 499.604 3.679 0 40 JHAB CN(CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 32547921 SLGSGENXWHSUNG-UHFFFAOYSA-N 452.518 3.779 0 40 JHAB COc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32564339 DTOKQKJMYHIANZ-GOSISDBHSA-N 466.563 3.893 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c(C)c1 32639982 ZJDXGALSHOYUBU-OALUTQOASA-N 464.012 3.670 0 40 JHAB NS(=O)(=O)Nc1cccc(CNC(=O)c2ccccc2OCc2cccc(Br)c2)c1 32754076 REBYHEXOIHOEFR-UHFFFAOYSA-N 490.379 3.574 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCCC2CCCC2)cc1 32764941 RZVGOFBKZIQJAH-FQEVSTJZSA-N 456.612 3.809 0 40 JHAB COc1cccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2N)c1 33291760 MTESLODXJSEHSD-UHFFFAOYSA-N 462.510 3.920 0 40 JHAB C[C@H](NC[C@@H](O)COc1ccc(OC[C@@H](O)CN[C@H](C)c2ccccc2)cc1)c1ccccc1 36007013 GMVQSYNITLQCBC-CEWHCAETSA-N 464.606 3.868 0 40 JHAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 40011900 MHAFYYOERXHWCO-IAGOWNOFSA-N 476.624 3.746 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)N2CCc3[nH]cnc3[C@H]2c2cc(OC)ccc2OC)c1 40309033 IFZHXNVXYJPIMQ-JOCHJYFZSA-N 450.495 3.702 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3oc(C)cc3n2)cc1 41089514 HBINKBLAVMFOIX-UHFFFAOYSA-N 459.911 3.938 0 40 JHAB O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 43943978 JWDQGCYAMHDGCT-UHFFFAOYSA-N 482.434 3.723 0 40 JHAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(C(=O)N2CCC[C@H](C)C2)CC1 48375199 OIQSPPCDRVGGAS-CYFREDJKSA-N 496.677 3.583 0 40 JHAB CCOc1ccccc1Nc1nc(N)nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 54147209 VFMLFRPXWZTDQA-UHFFFAOYSA-N 473.503 3.937 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1C 56946355 WWFNLPOCJXAZPT-JOCHJYFZSA-N 473.570 3.578 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1Cl 57490441 UUFLUWCYENPGOP-UHFFFAOYSA-N 459.886 3.654 0 40 JHAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 57643005 WASJNQRNLKOWQI-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB CC(=O)N1CCC(N(Cc2ccc3c(c2)CCO3)S(=O)(=O)c2ccc(C)cc2Cl)CC1 58017199 SCSVYGXETMWBMG-UHFFFAOYSA-N 462.999 3.785 0 40 JHAB COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 58341029 XNCPLJVHKVNNHJ-FQEVSTJZSA-N 452.477 3.704 0 40 JHAB CCN1CCN(CCCNC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2C2CC2)CC1 60092695 HRZOQDFNQHDPJE-UHFFFAOYSA-N 450.414 3.814 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccc2F)CC1 61943404 WYANIDCVSSWXRG-UHFFFAOYSA-N 468.529 3.643 0 40 JHAB COc1cccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)c1 67299699 DGJQLDLJINDUPT-HNNXBMFYSA-N 452.536 3.652 0 40 JHAB O=C(Cc1cn(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCCCCC1 100788964 QQGAORAAWOGFMB-GMAHTHKFSA-N 458.606 3.825 0 40 JHAB biogenic COc1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 110215089 TWJBBJCJGHEUSW-ZDLGFXPLSA-N 466.421 3.797 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223577706 GTQOAMSWCBZFQG-OAQYLSRUSA-N 494.057 3.830 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccccc1Cl)CN2S(=O)(=O)c1ccccc1 224495196 WHNRPSHGWOBXPH-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224632438 ZIVLDYVESRADSG-QFIPXVFZSA-N 482.021 3.936 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 225708167 GOTXBAJUDOEPLW-UHFFFAOYSA-N 452.001 3.808 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1 247884216 RDPTVCKMOMNUHL-MNPUUQGPSA-N 495.535 3.732 0 40 JHAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)C[C@@H]1Cc1ccccc1 257304573 SMHHVSXQAIHKNS-QFIPXVFZSA-N 464.581 3.956 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260962726 LFKYJPPICJOXGF-URXFXBBRSA-N 487.666 3.646 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cccc1OC 408527481 DPLYSWKBQUVZDA-YBFXNURJSA-N 484.530 3.539 0 40 JHAB CCOc1cc(C(=O)Nc2cc(OC)ccc2OC)cc(I)c1OC 408559074 XHZLUQQEHIARMO-UHFFFAOYSA-N 457.264 3.968 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1 408615710 CNLOJIDLQIMJJF-GOSISDBHSA-N 473.595 3.505 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1 408647618 VLTKJTZKGSSHTK-CYBMUJFWSA-N 451.306 3.845 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1 408658537 LAYYHXREWLPCLB-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409155528 JADVPIOPSLHDHZ-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409240114 JQVIECYISDNHQO-WOJGMQOQSA-N 457.914 3.977 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1 409408748 LJRWCYIPCOMAIS-SFHVURJKSA-N 487.603 3.589 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCCc3ccccc3)cc1)CC(=O)N2 524734770 LDYQMNKCAWFTJY-HXUWFJFHSA-N 465.517 3.943 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCC(CO)CC3)cc2Cc2cccc(c2)C1 643580650 ZAJSRLLWOUEOFF-UHFFFAOYSA-N 480.649 3.989 0 40 JHAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cn3cc(Cl)cn3)CC2)C1=O 643587857 PQOUIKCNMABLDR-UHFFFAOYSA-N 473.017 3.799 0 40 JHAB C[C@H](Sc1nc(CC(=O)Nc2nnc([C@@H]3CCCc4ccccc43)s2)cs1)C(N)=O 1515688504 QVSRBPXVTXMDAV-XHDPSFHLSA-N 459.622 3.610 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3ccnc3)Cc3ccccc31)N2CC 2037940838 QKCBUVDAMLABSR-PKTZIBPZSA-N 451.615 3.692 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)cc1 929664 XUSAZKNSLOVDTL-CYBMUJFWSA-N 453.593 3.881 0 40 JHAB C[C@H](C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)N1C(=O)c2ccccc2C1=O 1466551 ADLCRHTVLJEITO-OAHLLOKOSA-N 488.569 3.575 0 40 JHAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1ccccc1 1786952 HFGXHQKOJOFFOH-UXHICEINSA-N 467.861 3.814 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCc2cc(O)c(OC)cc2[C@H]1C 1824769 JVDMOXGTGOARJW-GFCCVEGCSA-N 457.914 3.880 0 40 JHAB biogenic Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)Cc3cccc4ccccc34)cc2)no1 2641934 BQKCSSFADGRZLX-KRWDZBQOSA-N 492.557 3.623 0 40 JHAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)cc2C1=O 3341713 IEESTMPYBCEWNZ-UHFFFAOYSA-N 460.433 3.726 0 40 JHAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc2s1 3447195 WXBXZQSJOKBHRC-UHFFFAOYSA-N 483.571 3.799 0 40 JHAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)c1 4295542 OVGQJBYBMQNFAB-UHFFFAOYSA-N 478.574 3.784 0 40 JHAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5ccc(C(C)=O)cc5)CO[C@H]34)n2)cc1 5415318 CPIHDRNAYKQXTM-OLKYXYMISA-N 490.516 3.550 0 40 JHAB biogenic,in-vitro Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2c1 6193789 FDKJJMASNXVKHC-NBGIEHNGSA-N 470.577 3.853 0 40 JHAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)oc2c1 8606751 SYMRPZQIXCCHHZ-UHFFFAOYSA-N 478.530 3.870 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 8677074 GYTJISHWWXBYNU-FQEVSTJZSA-N 454.552 3.545 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OCc2ccccc2)[C@@]12C(=O)Nc1ccccc12 8740069 VMRZXFYXQLXKSL-LJAQVGFWSA-N 496.519 3.795 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8765594 PAGWDSXUSIBTII-VOMPUTFMSA-N 456.926 3.591 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 8816586 LBFOXXDVWWRRJP-UHFFFAOYSA-N 479.602 3.849 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)cc1 9101420 LYVPPIHSGMEZPW-UHFFFAOYSA-N 498.511 3.688 0 40 JHAB CCC(CC)c1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191068 JVPNRCMKYBQOOF-LJQANCHMSA-N 483.638 3.980 0 40 JHAB COc1cccc(CN2C(=O)[C@@](NC(=O)CCC3CCCCC3)(C(F)(F)F)N=C2O)c1OC 9210364 BBEVOMMZMKTIFX-NRFANRHFSA-N 471.476 3.695 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)cc1 9238021 UXJQETXIYSETOF-JBACZVJFSA-N 469.969 3.938 0 40 JHAB COC(=O)c1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9293399 RKNHEBBBRCJPIE-RPWUZVMVSA-N 451.486 3.981 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9377094 BRCPSGFHNOXCCZ-FQEVSTJZSA-N 473.624 3.675 0 40 JHAB COc1cccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 9404900 UXEFRWPQRRAVAY-OAQYLSRUSA-N 474.557 3.596 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3Br)n2N)n1 9465710 NFIQGQOVYSOJOL-UHFFFAOYSA-N 484.387 3.533 0 40 JHAB CSc1nnc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)n1C1CCCC1 9479954 NMTWZQMRGKZGNU-UHFFFAOYSA-N 498.074 3.572 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 9492367 FNQBZLOVJDQBOD-HSZRJFAPSA-N 451.548 3.718 0 40 JHAB CC(=O)c1cc(CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)oc1C 9912442 WQAWBHLKXYRFAA-UHFFFAOYSA-N 484.530 3.934 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccc(Cl)cc3)nnc12 9968949 JSHXWPNQLKDJJK-UHFFFAOYSA-N 451.958 3.993 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9974309 ODMFBOCDIZFKCC-FCHUYYIVSA-N 461.470 3.778 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 10110415 PNCNSUDTSFGXBJ-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COc1cc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)cc(OC)c1OC 11423087 HDSPQJULBZFSOB-UHFFFAOYSA-N 461.588 3.606 0 40 JHAB COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccccc1Cl 11859546 QVMGRWGMCXRVJN-HBFSDRIKSA-N 472.847 3.738 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3=C(c4ccccc4)SCCO3)cc2)n1 12321151 SAQMIWHAUNYKSN-UHFFFAOYSA-N 482.587 3.965 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1 12479535 IRZKAQNYLMJMEJ-QFIPXVFZSA-N 493.633 3.991 0 40 JHAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12528201 RBYMFQJZAIRXRZ-QGZVFWFLSA-N 490.398 3.528 0 40 JHAB COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)c2nccn2C)cc1 12576183 HBSQDUATISLVKD-GLDPYIMESA-N 496.633 3.615 0 40 JHAB C[C@H]1C[C@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)C(=O)O1 12596798 UPRUTSBVOCHTOS-JXFKEZNVSA-N 484.603 3.515 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)c(C)n1-c1cccc([N+](=O)[O-])c1 12656578 XJHRYTOWDVGVDY-FQEVSTJZSA-N 465.437 3.993 0 40 JHAB CC(C)(C)c1ccc(OCCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 12750991 ZYNQMXYDKLLILR-UHFFFAOYSA-N 464.559 3.552 0 40 JHAB CN(Cc1ccc(Cl)cc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12913219 VDFSEGUMZVGGQZ-UHFFFAOYSA-N 499.416 3.824 0 40 JHAB COc1ccc(-c2csc3ncnc(N4CCN(C(=O)[C@@H]5COc6ccccc6O5)CC4)c23)cc1 13001802 TVNKFKAOXCHEMK-QFIPXVFZSA-N 488.569 3.856 0 40 JHAB COc1cc(C(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)ccc1OCc1ccc(Cl)cc1 13011249 YMXGOWGRNNQOOU-UHFFFAOYSA-N 498.967 3.621 0 40 JHAB CC(C)CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2Br)C1=O 13040816 JGJONVVFVPTXPY-KRWDZBQOSA-N 475.181 3.897 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](c4ccccc4)C3)cc2)C1 13084541 RGRXHGKXKIGXEX-PZJWPPBQSA-N 462.637 3.676 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1C 13134143 LDRGTIFLQXHCHA-MJGOQNOKSA-N 480.517 3.557 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 13495689 ILUCWYDJYUVILF-UPVQGACJSA-N 492.580 3.839 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1Cl 13670150 HFWBFUSNRKOWKF-AWEZNQCLSA-N 475.007 3.692 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 15608998 QYTPIIUSODUFCI-GOSISDBHSA-N 457.596 3.563 0 40 JHAB CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)cc1 15882185 SCJPKLNGSPQEDH-UHFFFAOYSA-N 481.622 3.875 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1cccc2ccccc12 16033614 NVXIQRPWPCLIEH-BPUGDSSMSA-N 457.917 3.924 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12)NC(=O)NCc1ccco1 16043757 FUIQWXIIAXQBFJ-UHFFFAOYSA-N 485.496 3.797 0 40 JHAB COc1ccc2c(C)c(CCC(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)c(=O)oc2c1 16470767 UBCMYBKRDXMHNB-UHFFFAOYSA-N 490.512 3.900 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@H](NCC3CCN(Cc4ccc(OC)cc4)CC3)C2=O)cc1 18218003 XIAYMVDTAXNJAM-VWLOTQADSA-N 465.594 3.618 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OCCC(C)C)cc1 19817786 YDWHIEPHOJDWTJ-ZEQRLZLVSA-N 463.578 3.876 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OCC 20111961 YIGFGWGMJAPGRG-SZNDQCEHSA-N 482.986 3.542 0 40 JHAB COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc(OC)c1OC 20216024 GQNFXFBJSJGNCY-FQEVSTJZSA-N 466.563 3.978 0 40 JHAB CC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)cc1 20461119 PVCBTEDMABMDTP-KSSFIOAISA-N 454.976 3.779 0 40 JHAB C[C@@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccc(F)cc1 20488385 PUVLUCFVSBNCJG-HXUWFJFHSA-N 481.593 3.823 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 20493621 JZOBTDCRZIJYCT-CABCVRRESA-N 454.976 3.779 0 40 JHAB Cc1oc2cc3oc(=O)c(CC(=O)N4CCN(CCO)CC4)c(C)c3cc2c1-c1ccccc1 20760207 IXRSLPZUEDMAMI-UHFFFAOYSA-N 460.530 3.502 0 40 JHAB biogenic CCC[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936291 DBRLFTJHNFTQJV-KDOFPFPSSA-N 464.547 3.977 0 40 JHAB COc1ccc(-c2noc(CCC(=O)Nc3nc(CN4CCCCC4)cs3)n2)cc1OC 22290255 OISARNZYXAVJCU-UHFFFAOYSA-N 457.556 3.768 0 40 JHAB O=C(CN1CCN(Cc2ccccc2F)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 22805226 LSHFICMRHBMRRR-UHFFFAOYSA-N 490.535 3.563 0 40 JHAB OCCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC1 22956653 IGHSNESWYQWJKG-UHFFFAOYSA-N 478.394 3.964 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c2)c1 23156341 JBCMPMYPVBBDLC-VWLOTQADSA-N 497.592 3.738 0 40 JHAB CN(CCOc1ccccc1F)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 24214564 CJVXRMUFNVOFSP-UHFFFAOYSA-N 472.494 3.506 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1OC 24607263 SLVQTWDWEKNOHO-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C1=O)OCO2 25637937 TVFXSFJBXJQLLX-MUUNZHRXSA-N 499.523 3.669 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 25810855 FFHQUJKIHVVPME-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB CCCCn1nnnc1COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 28616764 QDTHSQGSOPAPMS-UHFFFAOYSA-N 471.612 3.618 0 40 JHAB O=C(COc1ccc(Br)cc1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 31188774 XBVNMDXZXVHDOX-UHFFFAOYSA-N 457.368 3.651 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](O)c3ccc(C)cc3)c2)cc1 32023893 OUOAYVLDQJKNMI-QHCPKHFHSA-N 454.548 3.658 0 40 JHAB CCc1cccc2c(C3=CCN(C(=O)c4cc(S(=O)(=O)NC(C)C)cn4C)CC3)c[nH]c12 32769378 CTGASPXDLFMAIH-UHFFFAOYSA-N 454.596 3.685 0 40 JHAB CCOc1cc(/C=C2\SC(Nc3ccccc3)=NC2=O)cc(Br)c1OCC(N)=O 32789181 LTKZQABPKWRFEN-YBEGLDIGSA-N 476.352 3.794 0 40 JHAB Cc1cc(C)c2c(NC(=O)[C@@H]3COc4ccccc4C3)c(C(=O)N3CCOCC3)sc2n1 32836877 ISBPNWDTJIRVGL-KRWDZBQOSA-N 451.548 3.575 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 36614516 MAYWYDARRGZJLK-UHFFFAOYSA-N 468.406 3.627 0 40 JHAB CCCNC(=O)[C@@H]1CN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc2O1 37477418 DGDUOAKODZKRJD-AVRDEDQJSA-N 478.618 3.796 0 40 JHAB CC1CCN(C(=O)Cn2cc(/C=C3/C(=O)N(C)C(=S)N3C)c3cc(Br)ccc32)CC1 39556632 DIMOGCGASJYEFM-GRSHGNNSSA-N 489.439 3.692 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccc(Sc3ccccc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 41155218 SJIKAULTOCSGOK-QGZVFWFLSA-N 493.628 3.817 0 40 JHAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57607459 IJYMTAANYLYJIQ-XMMPIXPASA-N 488.592 3.521 0 40 JHAB COc1cccc2c1OC[C@H](C(=O)Nc1ccc(-c3csc(N4CCOCC4)n3)cc1)C2 57775316 BRYUJTGUASZRKS-GOSISDBHSA-N 451.548 3.845 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)c1 67318356 CYNXTPMRPJBPBA-UHFFFAOYSA-N 453.458 3.761 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(NC(=O)Cc3cccs3)cc1)CC(=O)N2 79493752 HFQHEMBQBLUDMD-QGZVFWFLSA-N 484.545 3.564 0 40 JHAB O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C[C@]4(Cl)C(Cl)=C3Cl)[C@@H]2C(=O)N1OCc1ccccc1 100391819 TWXVBDCWJPOARZ-PVMCAOPDSA-N 475.155 3.795 0 40 JHAB O=C(Nc1ccccc1O)C1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 101490835 XVQZBAFEAPFKOJ-SFHVURJKSA-N 462.333 3.682 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c12 105871765 LMOLLCBGVUMUMD-MJBFHGDLSA-N 456.612 3.531 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 139099019 INWUQVLREVKSIW-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(NCc3ccccc3)c(C(=O)O)c2)cc1OC 217623370 FQKPWQNOMWEDFY-UHFFFAOYSA-N 470.547 3.535 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1OC 222574716 FSILAECVELOFOZ-DOTOQJQBSA-N 466.987 3.635 0 40 JHAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222725420 UNRPZFHRVDUISH-CHWSQXEVSA-N 473.378 3.797 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 223509777 KSMSDRWEKURIOD-HXUWFJFHSA-N 497.592 3.574 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1 223542144 ZOKRYMISPCPDKD-MRXNPFEDSA-N 484.669 3.749 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4cc(C)ccc43)s2)c1 224427327 GBMRXYHUFVIMNX-KRWDZBQOSA-N 472.592 3.988 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224532508 SBBFPKHGXOYUMT-QHCPKHFHSA-N 487.666 3.649 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1C 224982442 JUWWEYHRZPHXAS-UHFFFAOYSA-N 479.602 3.974 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 225376756 ZCZWSJKEAJERPC-RTBURBONSA-N 454.567 3.731 0 40 JHAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(C)cc1 225568118 RLCFRIJZRBIONU-ZEQRLZLVSA-N 463.607 3.839 0 40 JHAB COc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4cncc(-c5cncnc5)c4)CCO3)n2)cc1 257290620 QDQAULBTWQKQGK-DEOSSOPVSA-N 469.501 3.948 0 40 JHAB O=C1CC2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)[C@@H](c2ccc(F)cc2)CN1 257324282 WNZBQVAMELXZBC-JOCHJYFZSA-N 468.544 3.926 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NCC(C)C)cc2)cc1 408588239 DAPXIJQCTAINSS-GOSISDBHSA-N 476.595 3.984 0 40 JHAB COCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408598084 ZMZNCUWVOPBGDD-UHFFFAOYSA-N 475.394 3.658 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 408653618 JATYPWDQYKSPMS-MRXNPFEDSA-N 492.450 3.807 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 408659460 JVDNAYZONMAWSB-LJQANCHMSA-N 487.350 3.950 0 40 JHAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408664761 ZWERCLJHLHLVHH-HXUWFJFHSA-N 474.513 3.940 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1 408975323 AGASLVIKQHXGFC-UHFFFAOYSA-N 468.517 3.668 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2)C3=O)cc1 409184893 YRWLZPNGVMJJQA-UHFFFAOYSA-N 457.438 3.761 0 40 JHAB O=S(=O)(c1ccc([S@](=O)(O)=NC[C@H]2CCCO2)cc1)N(Cc1cccs1)C1CC1 409416019 QPJGKVSBFCPPOU-MRXNPFEDSA-N 456.611 3.580 0 40 JHAB COc1cccc(OC)c1-c1cccc(CC2(C(=O)NC3CCN(C)CC3)CCOCC2)c1 585263445 ZKQJZHQESZQMRT-UHFFFAOYSA-N 452.595 3.921 0 40 JHAB COc1ccc([C@@H](CNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1 604419581 MKUWUSVTJAIPBC-BWKNWUBXSA-N 482.540 3.565 0 40 JHAB CN1CCCCCCN(C(=O)c2ccc(O)nn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582325 SLFJEXRXBHPZDX-IRLDBZIGSA-N 452.555 3.661 0 40 JHAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2O)c1 2037873491 PHXKJUGNAFNYIX-XGRCMKMKSA-N 481.014 3.964 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cccc(C(F)(F)F)c3)n2)o1 903734 LUJYSMHCVWHMAE-UHFFFAOYSA-N 490.486 3.742 0 40 JHAB CC(C)n1c2ccccc2n2c(=O)c(=O)n(CC(=O)N3c4ccccc4CCc4ccccc43)nc12 1332673 GKFMDKQCEIMVSF-UHFFFAOYSA-N 479.540 3.855 0 40 JHAB Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 2633010 AYVZITNXOMISQW-UHFFFAOYSA-N 455.927 3.562 0 40 JHAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ncc(C(F)(F)F)cc1Cl 3285657 OQCDEAMZCDLXOI-LBPRGKRZSA-N 461.849 3.602 0 40 JHAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN[C@@H](CC)CO)cc12 3628258 DOOJBSLMZNNPHE-FPOVZHCZSA-N 454.567 3.524 0 40 JHAB O=C(Cn1cc(/C=C2\N=C(S)N(c3ccccc3)C2=O)c2ccccc21)NC[C@H]1CCCO1 3641982 YZZOSEZPCLKZLM-UOIFGXKSSA-N 460.559 3.610 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2c1 6283171 GZWWWFOMGJAHBW-MWTRTKDXSA-N 462.529 3.532 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCCCC2)cc1 6405780 IWRLKUSHKUOHFD-XMMPIXPASA-N 458.566 3.764 0 40 JHAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(OC)c2)N3)C1 8722320 NIIBPQUSZMYJFS-INIZCTEOSA-N 482.356 3.594 0 40 JHAB CCCCOc1ccccc1-n1c(-c2cccc(OC)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 8782689 CKRZGCPROGECTO-UHFFFAOYSA-N 473.533 3.530 0 40 JHAB biogenic,in-vitro Cc1[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc1Cc1ccccc1 9056747 NNQKMFULNNATSK-UHFFFAOYSA-N 470.620 3.824 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)c1 9095654 ALFRDFURMVYGNV-FQEVSTJZSA-N 469.607 3.716 0 40 JHAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nnc2N2CCOCC2)c1 9221021 URRPYEUVYKPARP-JOCHJYFZSA-N 495.649 3.985 0 40 JHAB CN(CCOc1ccc(Br)cc1)C(=O)CCC(=O)N1CCC(c2ccccc2)=N1 9222467 SPONRYFVIPQUOL-UHFFFAOYSA-N 458.356 3.703 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 9364864 FYJGIKDCUSCZKS-UHFFFAOYSA-N 454.530 3.967 0 40 JHAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)cc1 9380908 PHLDHOSNAHRFJJ-HSZRJFAPSA-N 485.587 3.607 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCC3)NCCc1ccccc1 9456836 WPZMGEZBWINTCV-UHFFFAOYSA-N 479.989 3.715 0 40 JHAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1ccc2c(c1)OC(F)(F)O2 9585613 RIDMBHBTMIBOSV-DEOSSOPVSA-N 479.439 3.637 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)no1 9591997 RDUFJNGGNTUWJU-UHFFFAOYSA-N 458.268 3.793 0 40 JHAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9814272 KXVGAPHAUAPAOJ-UHFFFAOYSA-N 485.367 3.808 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(C)c3)sc2c1 9909574 JCGMZQUWUYGBRX-UHFFFAOYSA-N 496.618 3.761 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 9952346 YKSRJVMBMCKYNU-UHFFFAOYSA-N 494.013 3.624 0 40 JHAB Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)ccc1Br 10317650 ZVHDVMGEYOHSKT-UHFFFAOYSA-N 474.760 3.757 0 40 JHAB CCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccccc1Cl 10514202 AQVFALBPDRFISE-UHFFFAOYSA-N 460.021 3.993 0 40 JHAB CCN(CC)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1cccc(OC)c1 10917422 SDURSQKPDDUEHH-QHCPKHFHSA-N 492.597 3.885 0 40 JHAB CCCn1c(SCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)nc2ccc(C(F)(F)F)cc21 11021908 JVSPFOVQTYOOMN-GOSISDBHSA-N 478.496 3.837 0 40 JHAB Cn1c(Cc2ccccc2)nnc1SCCS(=O)(=O)c1ccc(Br)cc1 11213958 JBNMZWQUWMAHBL-UHFFFAOYSA-N 452.399 3.734 0 40 JHAB O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccccc1F 12377438 XQZNLCQJJWOYAR-UHFFFAOYSA-N 455.489 3.978 0 40 JHAB biogenic,in-vitro COc1cccc(Nc2nnc(SCC(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)s2)c1 12544241 YSTNDYIRAZFAOM-UHFFFAOYSA-N 497.646 3.662 0 40 JHAB CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCCCC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 12558197 FDAKZYQYGZRCKC-AREMUKBSSA-N 492.620 3.989 0 40 JHAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccncc2)CC1 12563769 LQEPYXMEHWMIRX-CMDGGOBGSA-N 450.546 3.687 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc2c(c1)OCCCO2 12680420 GROOUXJKBSZIAL-UHFFFAOYSA-N 480.542 3.860 0 40 JHAB O=C(/C=C/c1cccc(Br)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 12785721 DSDZIDVILVEFJO-ZGKFYVQTSA-N 468.351 3.907 0 40 JHAB CCS(=O)(=O)Nc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 12800614 OXKPSBKCBFHBDD-UHFFFAOYSA-N 463.603 3.996 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12804892 WEISFLCLTNCOOW-HOTGVXAUSA-N 481.412 3.736 0 40 JHAB COCCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 12882802 APOICBRVFJQVCG-UHFFFAOYSA-N 460.596 3.549 0 40 JHAB COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 12891476 WRIOKVFOSPOTEQ-UHFFFAOYSA-N 450.560 3.714 0 40 JHAB COc1ccc(CNc2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)s2)cc1 13128194 WFLQUWLXGDZHGG-LJQANCHMSA-N 456.593 3.851 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 13146392 KITRFPPITWQSON-WWMYMODYSA-N 486.540 3.950 0 40 JHAB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C(N)=O)cc(OC)c1OC 13149518 NTFSHSFGWRHOMC-LUYJPIOASA-N 462.502 3.778 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1 13164169 PSAFERXWRJDSRW-UHFFFAOYSA-N 461.547 3.508 0 40 JHAB CCC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13499379 DPGANTXULKBCPL-RUZDIDTESA-N 490.608 3.756 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13513043 XIPJFVLQFHAEMC-AKFKNWHVSA-N 488.496 3.762 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2n2nnnc12)c1nnnn1C1CCCC1 13513753 GFLIQNRPIKOBKM-DEOSSOPVSA-N 483.580 3.999 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)C(C)C)cc1 13880167 CTVUNMUPMCXOFZ-KRWDZBQOSA-N 458.613 3.746 0 40 JHAB Cc1ccc(CN(C)C(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)o1 14084279 QPFJRUBTDLJHBX-FQEVSTJZSA-N 468.579 3.673 0 40 JHAB Cc1ccn2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(-c3cccs3)nc2c1 14095222 YVPZQVDNNQDWGX-UHFFFAOYSA-N 482.587 3.644 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccccc2Cl)c1 14160289 XKMHWHNLHCMZLS-UHFFFAOYSA-N 457.939 3.534 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1 14180236 ZDFXKWBFQLPIJE-XMMPIXPASA-N 452.514 3.600 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)N[C@H]1CCCc2ccccc21 14245074 DOMKQOPAXHATQJ-VWLOTQADSA-N 467.569 3.956 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 14397880 GPDRPKOJAHUORH-UHFFFAOYSA-N 491.566 3.665 0 40 JHAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 14848182 KGXSZXMDKXUHEZ-UHFFFAOYSA-N 499.589 3.639 0 40 JHAB COc1ccc([C@@H]2Nc3nnc(C(F)(F)F)n3[C@](C)(O)[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 15981509 GIXJDHHHAQYDMV-TWOQFEAHSA-N 465.407 3.531 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001500 LVJRPHZSTWKCLS-FXKZBUDASA-N 456.329 3.733 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)C1 16004253 QZDRCHJAODAZKE-GASCZTMLSA-N 475.636 3.645 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)cc1Cl 16692688 GSNDNIBAVJKBKR-UHFFFAOYSA-N 479.755 3.900 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C)c(F)c2)cc1S(=O)(=O)N1CCCC[C@@H]1C 16836494 FJPBFJPALLXJHA-DLBZAZTESA-N 492.569 3.890 0 40 JHAB O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(Br)cc1 18270744 DYAWEAMPTTTYSS-JQBYJRRVSA-N 473.326 3.986 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2)CC1 19499527 ZHBHGBPWYPGRGR-QHCPKHFHSA-N 480.613 3.756 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc12 19973182 PLHLUWGLBSMIMM-XMMPIXPASA-N 489.599 3.937 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3OC)CC2)c1 22929830 KUVGJZKJNIGOBQ-AREMUKBSSA-N 494.640 3.652 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N(Cc1ccc(C(=O)NC)cc1)C1CC1 23026166 BIRQZXOHAXYJJO-UHFFFAOYSA-N 467.385 3.561 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O 23955841 XIPKLHMFGCQHAU-DEOSSOPVSA-N 464.547 3.629 0 40 JHAB CCN(CC)CCCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nc2ccccc2c1=O 24144374 SVMATOCKUXTNNV-QFIPXVFZSA-N 480.634 3.861 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 32640070 CFCLPPGUNVHERP-OALUTQOASA-N 464.012 3.616 0 40 JHAB CCN(C(=O)COC(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1)c1nc2ccccc2s1 32913722 IKQKNACVIYNHSX-AWEZNQCLSA-N 459.959 3.552 0 40 JHAB CCOC(=O)c1c(C)[nH]c2ccc(OC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc12 32925907 APNKSFDCJQSGKQ-UHFFFAOYSA-N 476.576 3.721 0 40 JHAB CCOc1ccc(-c2noc(Cn3ccn4nc(-c5ccccc5C)cc4c3=O)n2)cc1OC 38652155 RTJLNVPAVJDXHC-UHFFFAOYSA-N 457.490 3.977 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)cn2)cc1C 40122686 ZXEJJHOMGGCDDR-UHFFFAOYSA-N 480.590 3.679 0 40 JHAB CCCn1cnc2nc(COc3ccccc3NC(=O)COc3ccc(Cl)cc3)cc(=O)n21 41077132 OJZAYDOXUHQHQJ-UHFFFAOYSA-N 467.913 3.551 0 40 JHAB CC(C)Oc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 44946549 STRQWPVTWQAFMV-XMMPIXPASA-N 466.559 3.747 0 40 JHAB COc1cc(-c2nc(C(=O)N3CCN(CCc4ccncc4)CC3)c(C)s2)cc(OC)c1OC 55402561 ZPHJWGUHAOGVCT-UHFFFAOYSA-N 482.606 3.540 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1cc(F)ccc1Cl 57473346 QBCPORNBWIWXEF-UHFFFAOYSA-N 457.914 3.899 0 40 JHAB CC(C)(C)n1ccn(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1=S 58177624 JCVCEAULCRRSAM-UHFFFAOYSA-N 473.462 3.501 0 40 JHAB C[C@H](NC(=O)Cn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCCCO2 64814349 OPPTWVCMEGKWLI-ZDUSSCGKSA-N 477.439 3.865 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)N[C@@H]1CCc2ccccc21 67219046 ZYXORGHPBOCMJQ-HXUWFJFHSA-N 486.919 3.670 0 40 JHAB CCOC(=O)Cn1ccc2cc(NC(=O)Cc3csc(NC(=O)c4ccoc4C)n3)ccc21 69508934 KKIMTIRMXBYUCT-UHFFFAOYSA-N 466.519 3.996 0 40 JHAB C[C@]1(c2ccccn2)NC(=O)N(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)C1=O 70016553 MRPSJOPVQXMLKD-HFJWLAOPSA-N 483.484 3.566 0 40 JHAB Cn1cc(OCc2ccccc2)c(=O)cc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 71287890 QFSPMHAYBRQWIF-UHFFFAOYSA-N 452.938 3.742 0 40 JHAB CCOc1ccc(NC(=O)c2cnc(N3CCN(c4ccc(Cl)cc4)CC3)nc2N)cc1 71772233 PMGKSLSUGSQXAU-UHFFFAOYSA-N 452.946 3.690 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(Cl)cc3)c2)CC1 95924689 LMWOGHZINOUHRN-UHFFFAOYSA-N 470.422 3.592 0 40 JHAB CNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108823443 XIQZMFNLOKUSDP-VGWMRTNUSA-N 461.563 3.541 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 113947144 MJYKWQXMBPRNEN-UHFFFAOYSA-N 450.988 3.597 0 40 JHAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC 216308579 ZPNYLTPJFMTRPN-HNNXBMFYSA-N 488.591 3.722 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223078720 GOLATIXZUHJPJO-YADHBBJMSA-N 450.564 3.668 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223193681 AUKGZKFOWKYCFM-HSZRJFAPSA-N 487.666 3.792 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223630428 NISHOOXDAVWTKM-IBGZPJMESA-N 494.057 3.748 0 40 JHAB C[C@H](C(=O)Nc1ccc2c3c(cccc13)CC2)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224115057 KCVVVRDYFAWBFJ-OAHLLOKOSA-N 452.532 3.503 0 40 JHAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc(OC)c(C)c1 224200481 MHDXEHMAULHPOT-DENIHFKCSA-N 460.596 3.680 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(C)c1 224360971 SPSGJVYVFPNFIS-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 224669068 RSWKQNXBDYCFSN-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1c(F)cccc1F 224887847 KVOWWJOBXOENIX-UHFFFAOYSA-N 460.502 3.740 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225002260 NFDCNNQDQXOZPC-LEWJYISDSA-N 473.639 3.565 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21 225182746 UHCVKCPBAOKNEN-UHFFFAOYSA-N 477.583 3.822 0 40 JHAB CCc1nccn1CC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257228123 FSJJVUVKKCNFKH-UHFFFAOYSA-N 452.599 3.536 0 40 JHAB CN1C(=O)C2(CCN(C(=O)c3ccccc3Cn3cccn3)CC2)C[C@@H]1Cc1cccc(F)c1 257230028 GALVZTUJKUHHDS-QHCPKHFHSA-N 460.553 3.766 0 40 JHAB Oc1nc(C2CCN(Cc3cccc(F)c3F)CC2)nc2c1nnn2Cc1cccc(F)c1 257313851 UUJOMWGWVOYKRG-UHFFFAOYSA-N 454.456 3.772 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)C2)cc1 260813009 OEDLHYBMHSXXPS-HNNXBMFYSA-N 493.010 3.907 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1cccc(Cl)c1Cl 408598350 ZHMCRKODMXQUGL-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1 408617074 FBWPPLJBNWPIPM-JXMROGBWSA-N 493.604 3.879 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1 408636546 AALOEYMDOSFSDG-IBGZPJMESA-N 455.482 3.952 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408648394 YALGLWGHKOCMIF-CVURWPNZSA-N 478.932 3.834 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)cc1C 408651907 CPJZAIPGXNAQGQ-KEJAMHIRSA-N 472.541 3.964 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c(C)c1 408655538 HNDVZOLJRNPCST-FQEVSTJZSA-N 466.534 3.651 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1 408659884 KFPHJZSZRFNLQV-SFHVURJKSA-N 454.523 3.783 0 40 JHAB CCCC[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1OC)N1C(=O)c2ccccc2C1=O 408660485 LTDAQWHBXATMGK-GOSISDBHSA-N 458.898 3.685 0 40 JHAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1 408669077 WDYMOCIVNWLMSM-UHFFFAOYSA-N 491.338 3.835 0 40 JHAB CCOc1c(I)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OC 409091985 SBFOVSDRFBYNJT-GDNBJRDFSA-N 470.307 3.924 0 40 JHAB Cc1ccccc1OCc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=S)o1 409171503 CJTIKMOJSMZTNJ-UHFFFAOYSA-N 458.565 3.771 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1 409352893 FMQLSNLNAUTZPY-UHFFFAOYSA-N 471.395 3.973 0 40 JHAB CCOCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 409390847 WALFUIBGNVKRQB-UHFFFAOYSA-N 459.395 3.727 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2cnn(C)c2-n2cccc2)CC1 521188561 AEYSRKRBOPKPAC-MRXNPFEDSA-N 499.497 3.799 0 40 JHAB COc1ccc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCn1ccnc1 585282171 YMJMGXNEVNARDM-NDEPHWFRSA-N 495.620 3.538 0 40 JHAB CNC(=O)C12CCCCN(C(=O)c3ccc(C)cc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574136 DVTGFRKAOIIZLO-UHFFFAOYSA-N 477.605 3.669 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c(C)o1 1549174418 GKOGEBFTCLNGBL-QHCPKHFHSA-N 463.578 3.752 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(C)cc2)cc1OC 854611 WNHYKJBSGDVSQP-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)s1 876589 OWYLZRTXCBIEMX-UHFFFAOYSA-N 452.565 3.991 0 40 JHAB CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)[C@H]3C(C)C)[nH]c2c1 1429028 ASRTWJVSRNCPNC-QFIPXVFZSA-N 488.635 3.569 0 40 JHAB CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)C1=O 2152604 ZBXCCSUZIPQYMP-IGKIAQTJSA-N 474.605 3.593 0 40 JHAB biogenic CCOC(=O)[C@@H](Sc1nc(S[C@H](C(C)=O)C(=O)OCC)c2c(C)c(C)sc2n1)C(C)=O 2180977 OBWAUICDMMZKQS-CABCVRRESA-N 484.621 3.534 0 40 JHAB O=C(O)CCCCCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 2322823 REZPOFWUTKTQHJ-XDJHFCHBSA-N 459.340 3.981 0 40 JHAB CCOc1cc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc(OCC)c1OCC 2395456 PLSPPIAEUNULGI-UHFFFAOYSA-N 454.479 3.624 0 40 JHAB CCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(OC)cc1 2626923 VEWFYQNSNHOIJB-UHFFFAOYSA-N 451.552 3.831 0 40 JHAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(I)cc1 3265276 VUBNCOCKTGTZTP-UHFFFAOYSA-N 463.315 3.929 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(Br)c1 3298628 SOCZHGOVQLPOIY-ADLMAVQZSA-N 487.192 3.959 0 40 JHAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 3305741 ARPZTCQGJHVLDS-UHFFFAOYSA-N 467.956 3.596 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NCc1ccc(C(=O)O)cc1 3448077 RKQLJWJJBYJBQW-UHFFFAOYSA-N 488.525 3.770 0 40 JHAB COc1ccc([C@H](C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)Cc2cccs2)cc1 3614808 BWAIQOFTKFNMGI-HSZRJFAPSA-N 452.532 3.909 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2CC)cc1 4400100 IFTVCUXSPYBVMF-UHFFFAOYSA-N 470.551 3.793 0 40 JHAB CC(C)(C)c1ccc(C2=NCC(=O)N(CC(=O)N3CCOCC3)c3sc4c(c32)CCCC4)cc1 6075384 WSVVQZNSBBJPGB-UHFFFAOYSA-N 479.646 3.967 0 40 JHAB CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6190861 YLFVNCUIXMBHTM-LJQANCHMSA-N 483.594 3.843 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2C)sc2c1CCCC2 6599696 ADJOOTDKDWCPCW-UHFFFAOYSA-N 457.581 3.725 0 40 JHAB Cc1cc(C)cc(N2CCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 8588778 VBJUIJLMFGITGE-UHFFFAOYSA-N 453.905 3.506 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)c2)cc1 8710345 LPJLSCKBLMRZJH-UHFFFAOYSA-N 463.559 3.853 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc32)cc1 8862153 YWEHYOMNZGVJIK-UHFFFAOYSA-N 454.596 3.810 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2C)cc1 8882971 AHJBHONJJUSGFI-UHFFFAOYSA-N 498.601 3.646 0 40 JHAB CC(=O)c1cccc(OCC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1 9056560 IZWCCEAAVBYNGH-UHFFFAOYSA-N 498.539 3.957 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C 9120577 LZRPSOCLTGKKEX-UHFFFAOYSA-N 497.573 3.929 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)C(=O)[C@H]2C)cc1 9252492 UCNRIVGZZWQQAR-HOYKHHGWSA-N 465.550 3.827 0 40 JHAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OCC 9409290 LXEIKJWDLWPWLC-DEOSSOPVSA-N 451.523 3.897 0 40 JHAB COc1cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S@](=O)C3)cc(OC)c1OC 9413993 OLUAUYNYEZDQJC-YTTGMZPUSA-N 455.536 3.530 0 40 JHAB CCOC(=O)c1ccoc1COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 9509153 XYLFSMUHPIVQAP-UHFFFAOYSA-N 485.514 3.573 0 40 JHAB COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1 9573670 GRTDCVKGCLAJLB-UHFFFAOYSA-N 469.542 3.826 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)C2=O)c1 9594088 LJSJYYQBQGIWLA-WXVAWEFUSA-N 486.528 3.742 0 40 JHAB CCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc(S(=O)(=O)CC)c3)sc2c1 9707936 HVGKAHZHQPUTGN-UHFFFAOYSA-N 461.609 3.697 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 9793085 YOELVTICPYXRQA-VWLOTQADSA-N 493.951 3.521 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(CCCO)nn32)cc1 9833265 YDTKUUIOWFKXNN-OAQYLSRUSA-N 453.930 3.793 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1OC 9883925 WQNRAHXKEYQEPV-UHFFFAOYSA-N 464.474 3.833 0 40 JHAB COc1ccc(CCNC(=O)COCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 9933322 VFUKPALZIGUNJV-UHFFFAOYSA-N 478.545 3.597 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c1 10216639 QQBFQCRXZKMKLC-BCHFMIIMSA-N 477.517 3.581 0 40 JHAB CCc1cnc2c(c1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c(=O)n(C)c(=O)n2C 10216645 INTVTZOSPPJZQR-UHFFFAOYSA-N 486.903 3.598 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 10219511 JTYOAGUBQRHMKP-NRFANRHFSA-N 490.940 3.794 0 40 JHAB C[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10806272 NYONSBCQKILOFC-CYBMUJFWSA-N 486.377 3.747 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)c1 11440499 SNAZBGIGEWMHBM-MRXNPFEDSA-N 478.998 3.895 0 40 JHAB CCOc1cc(C(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc(OCC)c1OCC 11726453 PJRORYZKUGMZLB-UHFFFAOYSA-N 484.549 3.714 0 40 JHAB COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)c(OC)c1 12062647 LYZMCSXQMSGMAK-UHFFFAOYSA-N 461.927 3.682 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2)cc1 12552087 RXKBPSLIBOLZAB-MRXNPFEDSA-N 468.531 3.758 0 40 JHAB COc1ccccc1-n1c(-c2cccs2)nn(CN2CCN(C(=O)C(C)C)CC2)c1=S 12552567 BDINBACSEMVZFX-UHFFFAOYSA-N 457.625 3.898 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CC[C@H](C)Sc4ccccc43)C2=O)cc1 12686802 YZSNRXWWBGRAMK-SSOJOUAXSA-N 467.591 3.856 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)cc1 12881585 FGNCKSKBRAGHQV-LJQANCHMSA-N 498.580 3.641 0 40 JHAB C=C1c2ccccc2N=C(SCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)N1C 12979652 APUAPVXTTHJZEG-UHFFFAOYSA-N 458.609 3.993 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)OCc1nc(-c2ccc(OC)c(OC)c2)no1 12980855 FLTDHANZMZXRLY-QVKFZJNVSA-N 453.495 3.642 0 40 JHAB CN(C)C(=O)C1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1 13096823 LFCRFZDZTHBJSE-UHFFFAOYSA-N 453.608 3.597 0 40 JHAB CCC[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13499405 RTHBRQGCSAWEJQ-JOCHJYFZSA-N 496.612 3.517 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)c1 13506943 READTKHIRPTOOE-RUZDIDTESA-N 493.535 3.990 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)cs2)cc1OC 13722995 QLIZQDJDEYGSQF-UHFFFAOYSA-N 454.548 3.972 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1 15018595 AWXZPGXTTJNNLO-IGSWSUAKSA-N 487.581 3.678 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3cccc(C)c3n2)sc2c1CCCC2 16689551 XHRPGLUBAHGGIJ-CYBMUJFWSA-N 472.592 3.634 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 17298771 NRKSJWZKRLOREY-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)N[C@@H](C)c2cc3ccccc3o2)C(C)C)c1 18469678 LKVOVSLBQGLFAY-FYSMJZIKSA-N 482.533 3.625 0 40 JHAB CC(C)c1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)C(C)C)cc1 19055597 RMWOXRDPDXPVFU-ZEQKJWHPSA-N 465.550 3.819 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(SC)cc1 19818370 NGINVHMQVOIWCK-LEWJYISDSA-N 453.564 3.910 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19973154 GLZPDPIFQHWXRI-DEOSSOPVSA-N 471.609 3.798 0 40 JHAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)C1 20110455 FJQYSSQYLKVBMA-HDICACEKSA-N 488.069 3.505 0 40 JHAB CCN(CC)Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 21961053 NDVJCCVDIASCLS-UHFFFAOYSA-N 471.648 3.998 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1 22247757 IMXUKGFYCCINJK-VWLOTQADSA-N 464.587 3.560 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1 22300811 USXZOHLGTWWQAQ-ZRGWGRIASA-N 465.019 3.799 0 40 JHAB COCc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)c1Cc1ccccc1 22448628 CQZGLYFAPIOSMP-UHFFFAOYSA-N 458.484 3.853 0 40 JHAB O=C(NCCN1CCOCC1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 25180644 MOERLBZHBZCQRL-HXUWFJFHSA-N 495.023 3.513 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)sc2c1CCCC2 26112312 PJUXECVOYYVAOV-UHFFFAOYSA-N 480.608 3.751 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cc1C 26620166 FACOVBNKONRYAS-JOCHJYFZSA-N 475.058 3.890 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)cc1S(=O)(=O)NC(C)(C)C 29712436 FVNDFWMRDBTBDG-QFIPXVFZSA-N 453.564 3.686 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1 32073850 WQANGIJAHHRVMA-REJWQLKLSA-N 461.518 3.828 0 40 JHAB COc1cc(CCC2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)cc(OC)c1 32882666 HNZBHEFWGFLVBV-UHFFFAOYSA-N 472.607 3.729 0 40 JHAB COc1cc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 33530728 POXUNLCETRZOFW-JXAWBTAJSA-N 482.558 3.948 0 40 JHAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 34846635 ZVSKADGTKMJUCG-PFSWGADMSA-N 462.886 3.998 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)cc1 35424687 YBIHPTVAQQWODE-UHFFFAOYSA-N 467.485 3.986 0 40 JHAB O=C(c1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077506 HRLQWUXTCNYOFU-UHFFFAOYSA-N 483.956 3.569 0 40 JHAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC)cc4OC)cc3n2)cc1 57313823 RXIRSPIYPFLBSJ-UHFFFAOYSA-N 463.519 3.573 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)cc1 57426587 NJWAWVGYYIKJPS-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB Cc1ccccc1[C@@H]1CN(CC(=O)N(C)C[C@@H]2CCCN(C(C)C)C2)C[C@H]1c1csnn1 57774158 ODUTYYZIAAVEMR-ACIOBRDBSA-N 455.672 3.608 0 40 JHAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58169960 ZYCGVXXBQAWYJQ-UHFFFAOYSA-N 456.546 3.946 0 40 JHAB CCCCN1CCCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 58210566 BKLDPSVDGVGSHG-HNNXBMFYSA-N 462.443 3.819 0 40 JHAB COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2ccccc2)cc1S(=O)(=O)NC(C)C 58342913 LMAPMUYYQYQBDJ-UHFFFAOYSA-N 454.552 3.697 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2C)cc1 67323204 YHUZHIYUMCGZQY-UHFFFAOYSA-N 476.320 3.961 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)cc1 100398687 DGSYRDIHAYXHAQ-WKKZXMQZSA-N 482.536 3.511 0 40 JHAB CC(=O)C1=NN(c2cccc(Cl)c2C)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 101406767 VQAQTEGJPJJIFO-FUHWJXTLSA-N 460.715 3.734 0 40 JHAB CN=[S@](=O)(OCCN(C)CCO[S@@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 104206202 KAYIOQLXZOCTSI-LOYHVIPDSA-N 453.630 3.712 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223011287 HZNVNJISNDZWBE-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223053579 XZVPPKYDHNRZSK-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)no1 223354752 ZTCXKVYRUCXMPH-UHFFFAOYSA-N 458.721 3.640 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccc(C)cc2)cc1 223729799 HJWQQOLSXKHQLV-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(Cl)c(Cl)c1 224276407 JBLYTXGEOCIINQ-UHFFFAOYSA-N 464.378 3.911 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224823570 LLMUAIMEBZNSOH-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224937908 VGKQJNFRNWOQTL-HXUWFJFHSA-N 460.596 3.968 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225547750 UVBOJBDDVBOPEA-QGZVFWFLSA-N 464.971 3.865 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)CCc1ccccc1 225884437 AASUJEBSGLBUCH-FQEVSTJZSA-N 458.624 3.940 0 40 JHAB Cc1oc2c(c1C(=O)N1CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C1)CCCC2 257265777 MAFHEWVDIZCKCP-URXFXBBRSA-N 479.621 3.541 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1C 260736859 JBQFQIQNJMRRDB-WMZOPIPTSA-N 450.988 3.935 0 40 JHAB CC(C)CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@H](C)C2)n1 260737432 JXBAOHYEBYNMHN-FQEVSTJZSA-N 467.687 3.982 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408545144 PXHCSGXIBSGKJS-APWZRJJASA-N 464.035 3.540 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1 408661966 WOEXGVINYHNBPO-INIZCTEOSA-N 459.340 3.909 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)c(C)c2)cc1 408675416 YKEKJRVCGVFIKW-UHFFFAOYSA-N 468.575 3.932 0 40 JHAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc(Br)cc2)c(=S)n1C 409161536 VFNAPEQHOJGHHZ-UHFFFAOYSA-N 474.384 3.591 0 40 JHAB CCCN1C(=O)N/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C1=O 409243008 UHIUAZKQAYWJSS-LUHPIMIVSA-N 458.296 3.780 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OC 409270806 AWAKEXQWYBAWNP-MTJSOVHGSA-N 498.557 3.929 0 40 JHAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 409342566 GHLYSFAKLSOFES-RQZCQDPDSA-N 460.895 3.810 0 40 JHAB O=C(Nc1nc([C@H]2CCCN2CC(=O)N2CCCC2)cs1)c1ccc(Br)cc1 585272087 KXVOFJIQCRXMHW-QGZVFWFLSA-N 463.401 3.917 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1CCc2ccccc2N1C(=O)c1ccc(N2NC(=O)CCC2=O)cc1 588797684 VQBKQIJRZRGUOV-XMMPIXPASA-N 482.540 3.753 0 40 JHAB C[C@H]1CN(C(=O)COc2ccc(Cl)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1 673511 YCWHVCCALUQPIZ-HOTGVXAUSA-N 451.350 3.899 0 40 JHAB COC(=O)c1nc2[nH]n(-c3ccccc3)c(=O)c2c(C(=O)OC)c1[C@@H](C)C(=O)c1ccc(Cl)cc1 1612434 SPHSTMVRTUVPIU-CYBMUJFWSA-N 493.903 3.927 0 40 JHAB Cc1cc(C2=NCCN2)ccc1NC(=O)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2C)cc1 1692399 RDEOEKYEJMBYSF-UHFFFAOYSA-N 480.572 3.508 0 40 JHAB COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1Cl 2123086 BFWREAKQFUISKA-IBGZPJMESA-N 468.893 3.599 0 40 JHAB COc1cc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1cccs1 2300958 RYZGKALNZZKHDS-IBGZPJMESA-N 455.561 3.879 0 40 JHAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCO4)cc1 2690345 RUYVSGJGZXMKPC-UHFFFAOYSA-N 470.481 3.999 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 2973704 QJKTXGIGMPAPAE-INIZCTEOSA-N 474.380 3.779 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)C1CCC(C)CC1)C(=O)NCCCN1CCN(c2ccccc2F)CC1 4762788 INDJOAMIQUHIKA-WTHKRRKVSA-N 474.665 3.811 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6239925 OATIISDBCMBOKM-UHFFFAOYSA-N 484.555 3.718 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCCCCC2)cc1 6444113 HRKHYFIKZVFRPS-XMMPIXPASA-N 458.566 3.845 0 40 JHAB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccc5ccccc5c4)ccc(=O)n2C3)CC1 8300419 YYDMMNYQABLJDZ-GBXCKJPGSA-N 484.600 3.684 0 40 JHAB biogenic,in-vitro CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1ccccc1 8399132 KFKAJNXYZPUCNE-QFXGEWDLSA-N 472.591 3.997 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 8816105 MBSPPKKBYWCVIE-NRFANRHFSA-N 498.583 3.649 0 40 JHAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)C1=O 8943929 XFTCDENGIXBEQJ-HSZRJFAPSA-N 493.482 3.917 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1 9127438 CLSXWXVRDJTJDB-IAGOWNOFSA-N 486.615 3.934 0 40 JHAB Cc1cccc(OCC(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)c1 9130444 YWILWVDKKMCEBC-FQEVSTJZSA-N 457.523 3.989 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 9284068 DFIYYIGHFVIMBQ-OGDZXRRGSA-N 486.590 3.842 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 9284760 OKRDHYAHIQJDIS-MRXNPFEDSA-N 452.463 3.826 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1OCC 9315444 YTXMLMHZOBQUNV-UHFFFAOYSA-N 473.016 3.736 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccc(-n2cncn2)cc1 9337296 KWBOCVMFHMBPDF-SFHVURJKSA-N 461.547 3.583 0 40 JHAB O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 9391633 FMMVFZRWZRPDAR-VQTJNVASSA-N 469.607 3.565 0 40 JHAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9413669 MPYNPVPTHZQAIB-RTWAWAEBSA-N 476.920 3.774 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3COc4ccccc4C3)c2)c(=O)n(-c2ccccc2)n1C 9449142 DXNBFNQXVZQUNQ-NRFANRHFSA-N 482.540 3.927 0 40 JHAB COc1cc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1OCc1c(C)noc1C 9506771 VEQMUEGVNZSHAT-UHFFFAOYSA-N 463.412 3.665 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2ccc3c(c2)CCCC3)c1 9515423 UXLZPZCIBIDXPW-UHFFFAOYSA-N 498.693 3.529 0 40 JHAB CCCn1c(COC(=O)c2cc(C)c(CC)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9727433 AVSXOVUBVUVMCN-UHFFFAOYSA-N 491.635 3.757 0 40 JHAB CCn1c(CSc2ccc3c(c2)OCCCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9746726 KSPAZGQJHQCTRR-UHFFFAOYSA-N 489.619 3.531 0 40 JHAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9757784 DSGNUIGLKGUDMS-FQEVSTJZSA-N 451.951 3.646 0 40 JHAB CCCCCCN(C(=O)COC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O)c1nc(-c2ccccc2)cs1 9836428 WQIYVCZAWGWAGM-UHFFFAOYSA-N 498.605 3.584 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cn3ccccc3n2)c1 9915574 ZPZCMVXVQUCTIW-UHFFFAOYSA-N 468.966 3.738 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OCC 11285622 ZBEGXCQORKWJLC-UHFFFAOYSA-N 472.513 3.657 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)Nc1ccccc1Cc1ccccc1 11373841 SPUZCQDDXSINIB-QFIPXVFZSA-N 493.633 3.615 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(OC)c4n23)nc1C 11903266 YYDKKJIZZUXCSI-UHFFFAOYSA-N 471.564 3.872 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2c1CCCC2 12064223 IHTUWRNMNHUGMQ-OAHLLOKOSA-N 475.636 3.659 0 40 JHAB CCCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OC1CCCCC1 12137727 ZNZKRCTYPXTNCV-LJQANCHMSA-N 495.414 3.835 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCOc1ccc(C(C)=O)cc1 12530110 IRSBHGPPNQCEMF-UHFFFAOYSA-N 474.579 3.870 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(-c2cn3ccsc3n2)cc1 12533129 DJCZHHYEUUDSSH-XCVCLJGOSA-N 494.598 3.736 0 40 JHAB CCCn1c(CCC(=O)N[C@@H]2CCSc3c(F)cccc32)nc2cc(S(N)(=O)=O)ccc21 12547450 BCUWIHVQXOEDHX-QGZVFWFLSA-N 476.599 3.519 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 12549920 CHPWSIRXPHJYOV-UHFFFAOYSA-N 462.516 3.948 0 40 JHAB Cc1cccc(-n2c(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)nnc2N2CCOCC2)c1 12596554 UXPOCFKWOWSDOJ-UHFFFAOYSA-N 468.608 3.619 0 40 JHAB COc1cc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc(OC)c1OC 12599461 HWNUFUGKUJPJAL-UHFFFAOYSA-N 497.013 3.861 0 40 JHAB Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1NC(=O)c1ccco1 12614899 XZWWNHSAGNDVJO-UHFFFAOYSA-N 460.534 3.673 0 40 JHAB O=C(CN1CCC[C@H](C(=O)Nc2ccccc2)C1)Nc1ccccc1I 12975600 GXCKUXOLOJAOBG-HNNXBMFYSA-N 463.319 3.580 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C 13041287 GMJBVFZFYQISIZ-JOCHJYFZSA-N 472.611 3.954 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13506576 DUIGFPGNAYERAF-VWLOTQADSA-N 493.535 3.990 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508964 QUVFXQBEMNPJQU-HHHXNRCGSA-N 485.588 3.894 0 40 JHAB Cc1c(CCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 13629747 CDIJBFNURRHHBD-OAHLLOKOSA-N 459.564 3.723 0 40 JHAB COc1ccc(-c2noc(CCC(=O)Nc3cccc(Cl)c3N3CCOCC3)n2)cc1OC 14126875 JSLNUOVBGHSYOX-UHFFFAOYSA-N 472.929 3.815 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)NC(C)C 15589834 BQVVXDXWZIGZRJ-LJQANCHMSA-N 474.579 3.521 0 40 JHAB Cc1cc(O)nc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n12 15881762 YLJYQWWQLBMMNJ-INIZCTEOSA-N 468.539 3.809 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c(Br)c1 16842476 FCSGNXDIGGGJDL-UHFFFAOYSA-N 499.437 3.755 0 40 JHAB COc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC 16960077 ARSFHRNLBNVCOF-UHFFFAOYSA-N 452.941 3.893 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c(C)c1 17025856 RMAFUKYUUNOZOH-UHFFFAOYSA-N 472.998 3.693 0 40 JHAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc(C)c(O)n1 17779916 VQPURKBPWWQWLN-UHFFFAOYSA-N 460.537 3.530 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ccc(Cl)cc3)CC2)cc1 18205143 JNEKRQVKQXWHJY-UHFFFAOYSA-N 453.029 3.958 0 40 JHAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1OC 19352442 CDPUUBPPWVTVAU-UHFFFAOYSA-N 471.506 3.889 0 40 JHAB O=C(c1ccccc1)N1CCN(C[C@H](O)COc2ccc3ccccc3c2Br)CC1 19913349 BZTWSIFQUFCPJG-FQEVSTJZSA-N 469.379 3.800 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c(Cl)c1 20493434 DTEQNXFULWVIMF-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1c[nH]c2ccccc12 21554833 NFEHNGQYESLDBV-UHFFFAOYSA-N 462.575 3.575 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21785948 ZIJFKQHKHKYNEQ-HXUWFJFHSA-N 454.548 3.960 0 40 JHAB Cc1nc(NC(=O)c2ccccc2I)ccc1I 22573022 FOVJTCUAHXUFME-UHFFFAOYSA-N 464.044 3.852 0 40 JHAB CCC(CC)[C@H](CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)N1CCOCC1 22755877 OSBICXUDKSKBEK-RPWUZVMVSA-N 496.677 3.824 0 40 JHAB O=C(c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)N1CCCc2ccccc21 22913900 GRVOYEOPSSTIOR-UHFFFAOYSA-N 475.614 3.786 0 40 JHAB CC(C)(C)c1cc(NC(=O)Cc2coc3cc4c(cc23)CCC4)n([C@H]2CCS(=O)(=O)C2)n1 24993014 FULBUIXUWAGXSU-SFHVURJKSA-N 455.580 3.956 0 40 JHAB O=C(c1ccccc1OCc1cn2ccccc2n1)N1CCC(NS(=O)(=O)c2cccs2)CC1 25906896 YCRSYQOIYDAOJE-UHFFFAOYSA-N 496.614 3.558 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 27516706 VHUTUAKDVHZIIN-UHFFFAOYSA-N 476.558 3.985 0 40 JHAB CC[C@H](C(=O)N(C)Cc1ccc(OC)c(OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 30854778 IXTUMUPHDNYKBV-GOSISDBHSA-N 454.976 3.560 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1OC 40059993 OWTIAZQASICKBI-VAWYXSNFSA-N 460.530 3.863 0 40 JHAB CCN(Cc1ccccc1)C(=O)COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 45282481 OOJZJUMZPVZRCS-UHFFFAOYSA-N 456.498 3.688 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 58161329 PVPLCRVUVHOZDX-NRFANRHFSA-N 463.603 3.996 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC3 61878155 CCWQIWIELADCAT-UHFFFAOYSA-N 472.511 3.902 0 40 JHAB COc1c([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc2c(c1OC)OCO2 66087874 BFGUJEVWXROHGC-ZDUSSCGKSA-N 454.410 3.535 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(F)cc5Cl)nc34)n2)c1 67218876 ZZCJVYRERPYJEQ-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(Cc5ccc6c(c5)OCO6)c(=O)n4ccn3n2)cc1 67260510 JLEINRMHXCTMJQ-UHFFFAOYSA-N 457.490 3.767 0 40 JHAB O=C1NN(c2cccc(C(=O)N3CCc4cc(Br)ccc43)c2)C(=O)[C@H]2CC=CC[C@@H]12 70014153 HSBVABSXGVXMLT-MOPGFXCFSA-N 466.335 3.612 0 40 JHAB O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1O 78648419 HZPLRRTYRLNZPX-UHFFFAOYSA-N 454.533 3.752 0 40 JHAB CC(=O)N[C@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccccc1 96585756 MLVXRVILGDBKES-CVNFFVDQSA-N 471.966 3.760 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(Cl)c21 100821302 HEVPFLGRVWMPKD-WYBZZVDGSA-N 494.038 3.915 0 40 JHAB COc1ccccc1CNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 138211405 AJEYCLSWEMGWSO-SFHVURJKSA-N 454.548 3.958 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 216404772 NQEISWORQPWJNR-UHFFFAOYSA-N 468.575 3.942 0 40 JHAB CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 223179298 IEIAOSFTOOZQGT-UHFFFAOYSA-N 474.608 3.799 0 40 JHAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223194968 JLVCTLICXOQGDS-DNQXCXABSA-N 465.598 3.706 0 40 JHAB CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)s1 223202638 GLFUGDCWGHEMLX-NSHDSACASA-N 481.452 3.747 0 40 JHAB COc1ccc(OCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 224399206 GRDGPBHMPHMCCD-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 224528940 XTKZSMHDVJPUIO-DEOSSOPVSA-N 454.567 3.949 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224549246 IQOVWHYECMXWKV-DEOSSOPVSA-N 487.666 3.667 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCCCN2c3ccccc3C[C@@H]2C)S(C)(=O)=O)c1 225347635 GZVREFVXTJUNPU-NRFANRHFSA-N 457.640 3.807 0 40 JHAB CC(=O)N1CCN(C(=O)c2cccc(Cn3ccnc3)c2)C[C@H](Cc2cccc3ncccc23)C1 257200684 AEMRMBWJZNCTKJ-HSZRJFAPSA-N 467.573 3.643 0 40 JHAB CN(C)CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1 257235058 GWFSOQCFKVVKKN-SANMLTNESA-N 472.029 3.938 0 40 JHAB Cc1ccc(OCCN2CCN(c3ncc(C(=O)O)c(CCc4ccccc4)n3)CC2)cc1C 257263035 LOCPYZAAEHEQEB-UHFFFAOYSA-N 460.578 3.778 0 40 JHAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)CC2)n1 257266479 MDEQQSJSZPDGSF-UHFFFAOYSA-N 472.593 3.744 0 40 JHAB COc1ccc(C2(C(=O)N3CC[C@]4(C3)CN(c3ccc(F)cc3)C(=O)CO4)CCCC2)cc1 257269091 MONDGBUJJXNGSU-VWLOTQADSA-N 452.526 3.681 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1[C@H]2CC[C@H]1CC(Cc1ccnc3[nH]ccc13)C2 257293576 QQEFYCUBODEFHD-ZEQRLZLVSA-N 474.605 3.900 0 40 JHAB O=C1O[C@@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1CCc1ccccc1 257315831 VCYBDQQRMSJCEF-HHHXNRCGSA-N 458.562 3.991 0 40 JHAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCOCC1 257334266 YFEXANUMPZVBGF-VWLOTQADSA-N 456.970 3.890 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O 260958044 KSQLPWXZZWLMEH-OFNKIYASSA-N 487.666 3.737 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)ccc3OC)CC2)cc1Cl 408597534 XIERPGSCFVFCNW-UHFFFAOYSA-N 482.986 3.795 0 40 JHAB CC(C)CCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408626260 VMHYAKQRHVIWGC-UHFFFAOYSA-N 450.988 3.628 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCc1cccnc1 408635521 CWEMDFVWPBSGIG-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408645307 UPWGTRIINZZHMU-XPGWFJOJSA-N 494.931 3.763 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 408651915 BQWSBCONNXMCAY-QGZVFWFLSA-N 472.925 3.832 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 408656025 FDJMKJDYADIEEQ-GOSISDBHSA-N 473.323 3.642 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)c1 408665840 QKYMQVLIYPINNI-UHFFFAOYSA-N 486.521 3.561 0 40 JHAB COC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409232256 PPHAWBVJGRONBN-LICLKQGHSA-N 460.895 3.567 0 40 JHAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409346253 LTWBAJYQYHNFTM-UHFFFAOYSA-N 478.347 3.629 0 40 JHAB Cc1nc(NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)sc1Cc1cccc(F)c1 521635142 XFLUIHBNOSPZRZ-JOCHJYFZSA-N 478.549 3.596 0 40 JHAB CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2n[nH]c(I)c12 575436303 QGYLHBIKQBTBNK-UHFFFAOYSA-N 461.260 3.634 0 40 JHAB O=C(c1ccccc1F)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574959 FMWRSFOPVLHFRV-UHFFFAOYSA-N 454.542 3.746 0 40 JHAB Cc1ccc(S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc1 627688 AZBYJCWAVVFFFN-UHFFFAOYSA-N 461.923 3.518 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 664469 IXROGCYFPKGGQX-OAHLLOKOSA-N 451.976 3.581 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 1368113 GHTQKQKSOWOOIB-UHFFFAOYSA-N 470.616 3.747 0 40 JHAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 3277137 MWKXAJKETLTDKT-LJQANCHMSA-N 486.366 3.653 0 40 JHAB aggregator Cc1[nH]n(-c2ccccc2)c(=O)c1NC(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 4207853 QHQRZLHOKTUHRP-UHFFFAOYSA-N 494.417 3.685 0 40 JHAB CCN(CC)C(=O)[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)O 5022899 FFMMBXSSFMIMBB-VQTJNVASSA-N 473.566 3.692 0 40 JHAB CC(C)C[C@@H](NC(=O)OCCc1ccccn1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C 5488077 XBSKULIIKCHTKP-DHIUTWEWSA-N 483.609 3.834 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCCCC1 8686686 DPPHDJLYFNPBRT-UHFFFAOYSA-N 479.407 3.977 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 8825659 RCVYABTUJFIUHP-UHFFFAOYSA-N 493.497 3.666 0 40 JHAB O=C(Nc1ccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1)c1ccco1 8849405 YZKJHUDPAHIUST-QHCPKHFHSA-N 459.502 3.952 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC(=O)c3cccs3)nnc2[C@H](C)N2CCCCC2)cc1 8899311 OHLMDPGAAMZDDE-INIZCTEOSA-N 485.635 3.933 0 40 JHAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8985959 KOEHTRGNXIHMAJ-UHFFFAOYSA-N 484.521 3.554 0 40 JHAB COCCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 9141481 KIJJRVHALVRYIV-PBHICJAKSA-N 491.610 3.686 0 40 JHAB COc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCCC1 9223159 REOBQRRUAHRTRP-UHFFFAOYSA-N 490.632 3.876 0 40 JHAB CCn1c(SCC(=O)OCC(=O)/N=c2/sccn2Cc2ccc(C)cc2)nnc1-c1ccco1 9385885 FCZHYOOZBXIFKF-ZNTNEXAZSA-N 497.602 3.541 0 40 JHAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccccc1NCCO 9491670 ORXATPAFFVYNLA-OAQYLSRUSA-N 467.909 3.872 0 40 JHAB COc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C 9519236 SOQSMVHFWLLLBM-CQSZACIVSA-N 483.931 3.534 0 40 JHAB COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1OC 9519474 JVJLGVDUHNRUJH-UHFFFAOYSA-N 463.534 3.883 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1S(=O)(=O)N1CCOCC1 9544687 KXBPEYLXEANDEW-UHFFFAOYSA-N 493.541 3.777 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2COc3ccccc3O2)c1 9632417 PNUUTUMFDRTPPR-HSZRJFAPSA-N 468.531 3.689 0 40 JHAB Cc1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)n(-c2ccccc2)n1 9724326 LPRGLRYWWMEGKE-UHFFFAOYSA-N 485.635 3.871 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 9737479 USLXZKOUEXRXJY-RUZDIDTESA-N 459.527 3.967 0 40 JHAB CCn1c(CSc2nnc(-c3cccnc3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9793750 GEVVNRQJACEYAN-UHFFFAOYSA-N 484.607 3.968 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9869961 QSQBTTQVHSCTKS-UHFFFAOYSA-N 460.559 3.970 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC(=O)CC)sc2c1CCCC2 9907710 SMOLKXHISRXYKK-UHFFFAOYSA-N 458.536 3.948 0 40 JHAB O=C1c2ccccc2C(=O)N1CC(=O)n1nc(-c2ccco2)nc1NCc1ccc(Cl)cc1 9934891 XYRGTGJZPWHBED-UHFFFAOYSA-N 461.865 3.740 0 40 JHAB CCOc1ccccc1C(=O)NCC(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1 9955265 XUGDDPSKFMUHTE-UHFFFAOYSA-N 467.547 3.505 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Br)c2)C1 9974750 NRJMAMNCBHHDHK-OAHLLOKOSA-N 467.385 3.806 0 40 JHAB Cc1sc2nc(SCC(=O)NC(=O)c3ccco3)n(Cc3ccccc3)c(=O)c2c1C 11272012 VFLRXHUFYPRTEC-UHFFFAOYSA-N 453.545 3.765 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 12492907 YEPYFESQAWKESU-HSZRJFAPSA-N 472.611 3.527 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12508518 GHHLFANCWNGGOJ-FQEVSTJZSA-N 468.560 3.847 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NC[C@H]3COc4ccccc4O3)nnc2N2CCCCC2)cc1 12532783 UWZXIZNMMXOAFP-FQEVSTJZSA-N 479.606 3.614 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 12539594 FAZQRDQTTAYZKP-LJQANCHMSA-N 458.580 3.720 0 40 JHAB Cc1ccc(-c2csc3ncn(Cc4cccc(S(=O)(=O)N5CCOCC5)c4)c(=O)c23)s1 12600926 QOYSRNORHKCASD-UHFFFAOYSA-N 487.628 3.564 0 40 JHAB Cc1cc(=O)n2nc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)sc2n1 12633123 GIAHJHPXUKIAGM-UHFFFAOYSA-N 459.988 3.586 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@H](NC(C)=O)c1ccc(Cl)cc1 12770317 ZMKPYAOFVRVXSV-SFHVURJKSA-N 461.349 3.846 0 40 JHAB CNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12797064 VEYGDWNVIBCGHP-GFCCVEGCSA-N 474.633 3.730 0 40 JHAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1sccc1S(=O)(=O)N1CCCCC1 12852311 JECWSNZRHUIOML-UHFFFAOYSA-N 496.964 3.832 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc(-c2ccc(F)cc2)nc1C 12917885 MSPNTJKCKXMQOB-UHFFFAOYSA-N 452.511 3.783 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)n2)cc1OC 12995787 KUUBCJIOPFXPSA-CYBMUJFWSA-N 473.576 3.790 0 40 JHAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c(F)c1 13121031 XUDVCXLDNVEWHB-SANMLTNESA-N 459.477 3.657 0 40 JHAB CCN(c1ccc2sc(C(=O)N3CCN(C)CC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 13609880 ZTKHKSKHGICWMT-UHFFFAOYSA-N 473.620 3.513 0 40 JHAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)c1 13681118 MYXBXBUAPGNZDL-UHFFFAOYSA-N 452.532 3.620 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3OC)cc2)cc1 14006473 QXGCWSZZCFVSKT-INIZCTEOSA-N 456.520 3.911 0 40 JHAB CN(c1ccc(OCC(=O)NCc2ccccc2Cl)cc1)S(=O)(=O)c1ccc(F)cc1 14241410 OHKJKAIDBAANRK-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nn(-c2ccccc2F)c(C)cc1=O 15581399 OIIVAHVRIXVXPO-UHFFFAOYSA-N 496.539 3.566 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 16044644 JZOSCBSLPQNRDU-UHFFFAOYSA-N 483.933 3.643 0 40 JHAB COc1cc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc(OC)c1OC 16732839 TVTREXITACQEAC-UYRXBGFRSA-N 451.548 3.689 0 40 JHAB CCc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 16844227 NFNMYOMMCYEIGX-UHFFFAOYSA-N 487.622 3.891 0 40 JHAB COCCNC(=O)c1ccc2c(=O)n(CCC(C)C)c(SCC(=O)c3ccc(OC)cc3)nc2c1 17113168 OAFNMQIGSCGCLY-UHFFFAOYSA-N 497.617 3.802 0 40 JHAB Cc1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 17135399 IPLUIKGWKIGUAT-QGZVFWFLSA-N 450.520 3.920 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135711 YCNMSNQMDLGOLC-UHFFFAOYSA-N 487.495 3.789 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccc(C)c4)n3C)cc2)CC1 18280123 MDMFMFKFNZOGCZ-UHFFFAOYSA-N 450.612 3.663 0 40 JHAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 19529827 CYEDKSCPCAGLAV-AVJFOWIRSA-N 478.545 3.882 0 40 JHAB COc1ccccc1N1C(=O)[C@@H]2[C@H](C)N[C@]3(C(=O)N(C/C=C\c4ccccc4)c4ccccc43)[C@@H]2C1=O 19848577 MBDBZKCQRBCWCM-IOKXGIQMSA-N 493.563 3.748 0 40 JHAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(Cc2ccccc2)N3)cc1 19848702 RSMDKPXVLIWQBH-UHFFFAOYSA-N 498.383 3.921 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 20006737 WEFGKSWRYPGGQS-QFIPXVFZSA-N 456.608 3.900 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1Cl 20460219 KJJJUFWGEGNKBF-OAHLLOKOSA-N 480.970 3.565 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)cc1 20485167 CUPIYCVCRCCDKT-UHFFFAOYSA-N 460.559 3.936 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC 22232666 OJPXETZWJXDUPE-UHFFFAOYSA-N 488.537 3.827 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(OC)c1 24607254 RAAOPUMNEWOMBU-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB COc1ccccc1[C@H](CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1 27571617 PJVQWLBWFVCWTE-IBGZPJMESA-N 450.366 3.685 0 40 JHAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 31817691 GLONQFTWNGOHQU-QHCPKHFHSA-N 484.940 3.573 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 32898798 ZNJXLZOSYRFTHS-UHFFFAOYSA-N 493.560 3.574 0 40 JHAB O=C(Nc1ccc(Br)cc1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325451 FOMJQZYTKCMLNV-CQSZACIVSA-N 466.382 3.986 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 33498407 KBNUOVUHEVNMNI-HNNXBMFYSA-N 467.551 3.526 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 33715049 MTCXWEWSFAJBOZ-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB C#CCOc1c(Br)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OCC 33738090 PSWIFWAOUBQCEH-OQLLNIDSSA-N 473.279 3.955 0 40 JHAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)c2)n1 40145473 ZEZLZEHHVVDWLO-UHFFFAOYSA-N 485.470 3.644 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43563438 JAJLXQUYCSIQMQ-NDBXHCKUSA-N 485.540 3.698 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)cc1 48345495 OLEYVDPKTZMUAJ-JXFKEZNVSA-N 456.568 3.941 0 40 JHAB C[C@@H]1Oc2ccccc2N(CC(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)C1=O 58218551 BUBRODQZYNHDOZ-DOTOQJQBSA-N 466.925 3.910 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985699 BXZNXKWWJUYTBZ-OAQYLSRUSA-N 486.933 3.722 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccc(F)cc1F 67218952 BUULGUYVZKMGQH-UHFFFAOYSA-N 482.834 3.783 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@@H](C)CCc5ccccc5)nc34)n2)cc1 67219090 JWXCYHVDHLHGMC-IBGZPJMESA-N 482.544 3.659 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1 67236601 NEJFRBVKQHKTDZ-OAHLLOKOSA-N 452.536 3.652 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)cc1 85879867 SWNACPXGMBBQDV-GBXCKJPGSA-N 451.567 3.707 0 40 JHAB biogenic COc1ccc([C@@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 96336044 XMZHUUWTSPSXHM-OFNKIYASSA-N 467.474 3.514 0 40 JHAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2ccccc21 100876311 VNZLPYSSKUBXPE-IZHYLOQSSA-N 495.582 3.726 0 40 JHAB O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc(O)c1CN1CC[C@H](c2ccccc2)C1 101412442 NVNUSXZBLFZYDO-NRFANRHFSA-N 463.553 3.796 0 40 JHAB O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 101491881 AAKCLBZENKANBZ-HSALFYBXSA-N 459.468 3.986 0 40 JHAB CCCc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O 101984036 UJVOMEYIPFVBJF-QGZVFWFLSA-N 457.490 3.656 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 108048823 QXDQLCZLXLVIOQ-GOSISDBHSA-N 488.639 3.929 0 40 JHAB CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)cc1 108347142 FGAYRBJRZDJMJG-ONTIZHBOSA-N 489.619 3.547 0 40 JHAB CCOC(=O)[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218238081 BOWLFEHJDBTTOD-ZIFCJYIRSA-N 472.788 3.550 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 222641190 TZWVDSQMLOEMLS-IBGZPJMESA-N 468.575 3.772 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21 223207413 BMXOOIBBHWBEGU-HXUWFJFHSA-N 460.596 3.605 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223503301 SYBNNFYXTWFVGQ-VWLOTQADSA-N 450.510 3.737 0 40 JHAB O=S(=O)(Cc1c(F)cccc1Cl)NCc1nc(-c2cccc(Br)c2)no1 223649205 ZULHGPHBOSMYAT-UHFFFAOYSA-N 460.712 3.911 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224254056 AFCJQNPWSVGJKF-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224308373 POAVMHNKESQKDL-LJQANCHMSA-N 474.623 3.731 0 40 JHAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccc(OC)cc2)S(C)(=O)=O)cc1 224883377 MJZXOJPIFSDOSV-UHFFFAOYSA-N 462.612 3.779 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)c1 224892229 JWSQKKAFMPWVKQ-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225115266 GECGSTJDDMXNOQ-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CCCOc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225538397 AJYSSDKZCYHGFR-FQEVSTJZSA-N 462.587 3.764 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 248119332 DESLUJLLHVJIQX-LWSSLDFYSA-N 469.472 3.596 0 40 JHAB CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2CC(=O)NCCc1nc2ccccc2[nH]1 257200239 ACOCRESIDMKYHY-MVNQZMKCSA-N 487.648 3.698 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3CC(=O)Nc3cccc(C(=O)O)c3)O[C@@H]21 257296182 RBPGPWZMEMZNLS-AWWSKVOZSA-N 466.534 3.724 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)cc1 260750966 AVTFRQMIETURKC-JOCHJYFZSA-N 499.677 3.790 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 260798148 PJISMKLQMXGWGQ-KGLIPLIRSA-N 474.501 3.755 0 40 JHAB O=C(CCc1ccccc1O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 408564360 ZHDWQCOTDBEWPJ-SFHVURJKSA-N 457.246 3.975 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)c(Cl)c1 408584681 SXIIKPLWVSRGOL-QGZVFWFLSA-N 453.004 3.791 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCc1ccco1 408592040 NJOMEAUGTPMWHK-UHFFFAOYSA-N 460.939 3.770 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc(C)cc1 408595974 YJIARMDVSPJDTO-CAOOACKPSA-N 489.322 3.713 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(NC(C)=O)c1)c1ccccc1 408612535 SDLYHSWFXPDVBC-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 408614717 GTJPKZKQLLTRHY-NRFANRHFSA-N 457.530 3.612 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)cc2)Cc2ccccc2)cc1 408636034 KRXQOLPRWSERDC-UHFFFAOYSA-N 468.575 3.601 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(C)ccc4C)cc3)C(=O)[C@@H]21 408659531 JXZFMEGIFQCDCH-GONLTWLXSA-N 458.514 3.801 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408663524 PWLRUFXTVFRTBQ-IRXDYDNUSA-N 472.419 3.957 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 409170930 YDQNPGJSQQNPLR-SFHVURJKSA-N 481.622 3.809 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccccc2Cl)cc1 409310946 DHWXVQAFTTUXOL-UHFFFAOYSA-N 453.004 3.771 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1 409365370 YYZPFBHXECSKBI-ODLFYWEKSA-N 454.504 3.530 0 40 JHAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1C 585274536 ZUDJGMXRMBRIJX-MUUNZHRXSA-N 495.620 3.620 0 40 JHAB COc1ccc(OC)c2c1c(=O)c(C(=O)N1CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]31)cn2C 604404087 CBLHXFWDGSDBDT-MZFHRINRSA-N 477.605 3.591 0 40 JHAB biogenic C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)Cn3nc4ccccc4n3)CC2)CN(C)C1=O 643563667 KIJPKUSTQZNPGX-OAQYLSRUSA-N 489.620 3.692 0 40 JHAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccnn3C)CC2)C(=O)N1 643580264 SWLAIMLHODONKG-QFIPXVFZSA-N 466.626 3.979 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(C)cc1)CC2 643581749 XDSWZEJOMCQUDY-UPVQGACJSA-N 457.659 3.815 0 40 JHAB O=C(NCC1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584996 XCGNCECHNMVQDS-UHFFFAOYSA-N 464.610 3.939 0 40 JHAB CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(/C=C/c4ccc(-c5ccc(F)cc5)o4)nn23)C1 1501040506 UUNHDZJMYZKEFW-SLZMIMFISA-N 473.555 3.894 0 40 JHAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)o1 1339159 MOSPTQRXWGSFJL-XMMPIXPASA-N 473.489 3.605 0 40 JHAB COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1372959 WVAIKAFKAGPVAY-UHFFFAOYSA-N 490.564 3.975 0 40 JHAB Cc1ccc(Nc2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 2633019 CTNXYSIGCPARQK-GOSISDBHSA-N 467.576 3.976 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2cc(Cl)ccc2OC)sc(C)c1C 3401853 VKGKFXXQYLPHQG-UHFFFAOYSA-N 467.975 3.713 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 3484985 MMIXWUCBHUHQIH-VWLOTQADSA-N 496.585 3.904 0 40 JHAB CCOC(=O)c1[nH]c(COC(=O)c2ccccc2NC(=O)c2ccco2)c(C(=O)OCC)c1C 4166436 IAJGBQVMVUOWET-UHFFFAOYSA-N 468.462 3.879 0 40 JHAB COc1cccc(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)c1 4236635 PQMNGKKQEKYNDZ-STCUNNHWSA-N 488.625 3.811 0 40 JHAB biogenic,in-vitro CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6193220 STRJXPYLGUZMFO-UHFFFAOYSA-N 480.634 3.865 0 40 JHAB CCOC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@@H]1NC(=O)c1ccccc1 6546098 HFZSWRHQZIOJPL-GIWBLDEGSA-N 454.592 3.823 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(CCCN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 8717890 VRVIOMPOWZFPOX-CQSZACIVSA-N 450.564 3.690 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc4c(c3)OCO4)cs2)c1 8850202 XJIISTVGFDZQTE-UHFFFAOYSA-N 484.559 3.742 0 40 JHAB COc1ccc(NC(=O)CSc2ccc(Br)cc2C)cc1S(=O)(=O)N(C)C 9052800 SCHJYTYBUAEASL-UHFFFAOYSA-N 473.414 3.747 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)CC2=O)c1 9095594 BWZAYZFIJSHQSG-SFHVURJKSA-N 479.558 3.796 0 40 JHAB Cc1cccc(C)c1OCc1nnc(SCC(=O)NC2=NCCS2)n1-c1ccccc1 9126955 KRHUGEFZQBCKJX-UHFFFAOYSA-N 453.593 3.774 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1 9231931 IBJLCPHFKCXPMM-IBGZPJMESA-N 491.519 3.521 0 40 JHAB O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1nn(-c2ccccc2)c(=O)c2ccccc12 9285075 AOTWXKGYECDACM-UHFFFAOYSA-N 474.904 3.738 0 40 JHAB COc1cc(CN(C)C(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)ccc1OCc1ccccc1 9314972 YXMPMYWQHXKQIT-XMMPIXPASA-N 494.613 3.619 0 40 JHAB COc1ccc(NC(=O)c2ccc(NCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 9417546 AAVQMAGPSOLIRH-HSZRJFAPSA-N 499.633 3.708 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OCC)cc2)cc1 9490738 BYOOPCZQAJPBKW-UHFFFAOYSA-N 465.535 3.637 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9509870 YORZDIIJXIOITJ-NRFANRHFSA-N 459.612 3.628 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1OC 9529553 VGFBSDRODWTWCK-UHFFFAOYSA-N 454.552 3.952 0 40 JHAB Cc1ccc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc(=O)n2c1 9534922 XUYHSYWAYQFCLH-LJQANCHMSA-N 451.527 3.872 0 40 JHAB CCc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1 9578690 WRPQQFDSHSDRGT-UHFFFAOYSA-N 478.553 3.529 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@H](c1ccco1)N1CCCC1 9641863 WTZYOBHAXXDYIY-LJQANCHMSA-N 466.538 3.810 0 40 JHAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 9670899 HTHMQJSCYKREGT-QFIPXVFZSA-N 484.984 3.778 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCCC1=CCCCC1 9731552 RHHMHKQJSRBOOP-UHFFFAOYSA-N 475.593 3.530 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2F)cc1 9762220 RQWMXZUPHYSQBU-UHFFFAOYSA-N 452.551 3.910 0 40 JHAB COc1ccc(C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9788829 HCQUDJOHZYGYBF-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 10440917 TWJRBZKHACMINR-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB COc1ccc(-n2c(SCC(=O)OCc3ccccc3)nc3c(c2=O)SCC3)cc1OC 10457834 LABLOYRYZCUTAH-UHFFFAOYSA-N 470.572 3.733 0 40 JHAB CCOCCCn1c(S[C@@H](C)C(=O)Nc2cc(C)no2)nc2sc(C)c(C)c2c1=O 10996100 SNHDGEPHPCFAGT-AWEZNQCLSA-N 450.586 3.917 0 40 JHAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1 11665810 QGRYCHYWZKDBIZ-UHFFFAOYSA-N 467.455 3.500 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)cc1 11914238 MCONNGOEZPHSNJ-INIZCTEOSA-N 486.981 3.701 0 40 JHAB CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(Br)cc2s1 12140810 BLXCFZGXZLFBQF-UHFFFAOYSA-N 496.452 3.817 0 40 JHAB CCCCCn1c(CCC(=O)Nc2ccc(-n3ccnc3)cc2)nc2c1c(=O)[nH]c(=O)n2CCCC 12602207 XJJBFWJWZUKSEF-UHFFFAOYSA-N 491.596 3.634 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccc(Br)cc1F 12894902 BARLTLKPLGIETJ-UHFFFAOYSA-N 468.710 3.906 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)CC2)cc1 12903560 PGJAJJPJXHORKO-SFHVURJKSA-N 464.628 3.591 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1 12988864 DOCHFRWZJJLBBS-GFCCVEGCSA-N 451.449 3.587 0 40 JHAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(CCOc2ccccc2)CC1 13029199 NOXPGEOGVAIFLF-UHFFFAOYSA-N 453.546 3.771 0 40 JHAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1 13039525 TWOYCIOLMHUJNE-UHFFFAOYSA-N 450.589 3.844 0 40 JHAB CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13085053 LPKNYNGLFRICES-JOCHJYFZSA-N 456.974 3.508 0 40 JHAB O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 13118097 ZUIVJSWOLCJAHK-UHFFFAOYSA-N 462.009 3.846 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)s2)cs1 13121215 DFUSLPUJPFZRPW-AWEZNQCLSA-N 455.561 3.621 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 13504958 FOCDQLUYFVDIRF-RUZDIDTESA-N 458.541 3.781 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NC[C@H](O)c4ccccc4)cc3s2)cc1 13729130 ZOEVSFJXTQFZRJ-FQEVSTJZSA-N 483.571 3.569 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 14223852 NNWCWDACDQFMAZ-UHFFFAOYSA-N 452.941 3.950 0 40 JHAB CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCN(c3cccc(Cl)c3)CC1)C2 14540797 UEUSOYVHVCGDDF-OAQYLSRUSA-N 488.101 3.815 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 14820091 YJQQKWORYVJBOI-UHFFFAOYSA-N 450.560 3.714 0 40 JHAB O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O)OCc1ccccc1 16036715 GJRJFZKTDPTSKN-XXVOEFFYSA-N 491.540 3.698 0 40 JHAB biogenic COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c1 16096422 ZRRGCNGGSYZNKU-UHFFFAOYSA-N 470.503 3.528 0 40 JHAB COc1cc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)cc(OC)c1 16840312 NWNSZQZMOFPNAC-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB COc1cc([C@H]2NC(N)=Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1ccccc1Cl 18053513 CCASGPFFYFYQGO-QFIPXVFZSA-N 476.924 3.812 0 40 JHAB CCOc1cc([C@@H]2NC(=N)Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1ccccc1 18053659 ZZXBAXUHWVEARG-HSZRJFAPSA-N 456.506 3.949 0 40 JHAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 19882116 MNOYZCPFFYKJPT-QHCPKHFHSA-N 498.963 3.731 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1Cl 20006331 QDEVARGCLICLNI-IBGZPJMESA-N 488.949 3.606 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20011333 AHXWGIHNUGAOMJ-UHFFFAOYSA-N 492.500 3.825 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1ccc(Br)cc1)S(=O)(=O)c1cc(C)ccc1OC 20014758 JQPIFUWKCBUQBK-HNNXBMFYSA-N 469.401 3.654 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1C 20016341 BFQBQVCNAHKOLY-CQSZACIVSA-N 476.576 3.701 0 40 JHAB O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NCc1ccc(F)cc1 21942566 KLITYLGOOZEVDJ-UHFFFAOYSA-N 457.914 3.552 0 40 JHAB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C(N)=O)C1 22533061 XHUIAGXLJAPCJC-VIFPVBQESA-N 452.399 3.861 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCN(CCN4CCCC4)CC3)c3ccccc3n2)cc1OC 23257589 YCQYAELMBBEHME-UHFFFAOYSA-N 474.605 3.773 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1 23733245 FXJGQORRWJGYBQ-IBGZPJMESA-N 455.967 3.806 0 40 JHAB O=C(c1ccccc1CSc1ncn[nH]1)N1CCN(Cc2nc3ccccc3s2)CC1 23968496 QQCSRXOYHTUWIV-UHFFFAOYSA-N 450.593 3.665 0 40 JHAB COc1cccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)N2CC(O)=Nc3ccccc32)c1 25077548 JZJCOUNTOWIWQB-JOCHJYFZSA-N 458.518 3.741 0 40 JHAB C[C@H](S[C@@H](C)c1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2 25220724 IYJNDBLFCPYPKT-KBPBESRZSA-N 452.540 3.790 0 40 JHAB O=C1C[C@H](c2nc3ccccc3n2CC(=O)N2CCCc3ccccc32)CN1C[C@H]1CCCO1 27755988 BVHKBOZCAZICCR-LEWJYISDSA-N 458.562 3.511 0 40 JHAB C[C@H](NC(=O)CNc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2ccccc2)cc1 30287851 KNTYOQSRLNSCMS-FQEVSTJZSA-N 479.602 3.664 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccc(C)cc2)cc1 30861423 JVFSMPVXVNULRL-UHFFFAOYSA-N 493.585 3.964 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)s1 32882446 USRZLJDISZITLY-UHFFFAOYSA-N 452.989 3.752 0 40 JHAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Cl)cc4)c(=O)n32)cc1 33382145 IGHZJAYAVIIPKA-VLOXRPPESA-N 482.989 3.849 0 40 JHAB CCN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(Br)cc1 35074626 LGLYZGUSMAWNPZ-UHFFFAOYSA-N 476.190 3.861 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)Cc2ccc(OC)cc2)n1C 35167364 PXONWJXJEDYVRJ-QGZVFWFLSA-N 481.622 3.845 0 40 JHAB CCOc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4C(=O)O)[C@H]3C2=O)c1 35848444 MXEXZYNIEJUBQB-ZLNRFVROSA-N 458.470 3.835 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2)oc1NCCCN1CCOCC1 39843937 RLOWARGDXWIYTH-UHFFFAOYSA-N 461.971 3.962 0 40 JHAB Cc1cc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCOCC2)on1 40009532 XKKYILGVIKPNTD-UHFFFAOYSA-N 476.942 3.526 0 40 JHAB Cc1cccc(OCC(=O)NCc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)c1C 41077179 IJPIPSQQUONFFA-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB CCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974697 GDALRTUKDHTALR-UHFFFAOYSA-N 461.490 3.511 0 40 JHAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@H]3CCN(Cc4ccccc4)C3)o2)cc1 48324037 CCPYQYNKGCODPL-ICSRJNTNSA-N 452.580 3.828 0 40 JHAB CCN(CC)C(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2OC)N2CCCCC2)cc1 48333950 RXYNMGYPWRUIPO-QHCPKHFHSA-N 473.639 3.683 0 40 JHAB COC(=O)c1cc(NC(=O)c2cnc3scc(-c4ccccc4Cl)n3c2=O)cc(C(=O)OC)c1 64788032 GEVYHLXITKDEQL-UHFFFAOYSA-N 497.916 3.902 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)N[C@@H](C)c2ccccc2)c(=O)c1CCO 67301447 XFQTZBQBIUQAFT-HNNXBMFYSA-N 459.468 3.650 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2cc(C)cc(C)c2)cc1OC 100330411 CGNHZYZQHFVSNY-WOIUINJBSA-N 472.607 3.821 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(OC)ccc21 100821074 RVZPGHXMLLUVLG-OQTLSSFXSA-N 473.620 3.893 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 104192123 AETARKCBCBXVQF-OAHLLOKOSA-N 475.339 3.691 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 222631046 FXLXBJAZCLHWFF-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)n2cc(C(=O)OC)c3ccccc32)S(C)(=O)=O)cc1 222634478 XJSBJSUHKBJOKI-FQEVSTJZSA-N 458.536 3.712 0 40 JHAB CC[C@@H](NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(OC)c(C)c1 222649156 WPCJNQQXSHQASL-UTKZUKDTSA-N 466.987 3.842 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 222887832 GTCFFVUWLJNNHW-UHFFFAOYSA-N 470.591 3.637 0 40 JHAB O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223493005 ZRGPRSATSKSUIX-NDEPHWFRSA-N 489.591 3.587 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223747960 DJHRRNZSEYZUJY-LBPRGKRZSA-N 493.998 3.773 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3Cl)cc2)cc1 223920596 ODWJJMWPBDJCNZ-UHFFFAOYSA-N 474.966 3.983 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224166378 NQWZOEBATFLZRD-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2cccc3ccccc23)S(C)(=O)=O)cc1OC 224683372 HSULEGBNCGOEMA-UHFFFAOYSA-N 456.564 3.720 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1 224713023 SYGLSFWZJNILQL-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 225330438 DTYVQOGBTIMRIU-UHFFFAOYSA-N 468.541 3.996 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 225440973 ONNXVSGZHGKDAY-SFHVURJKSA-N 490.622 3.697 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 225465175 HZZQAHJOVCQBQL-AWEZNQCLSA-N 453.377 3.985 0 40 JHAB CS(=O)(=O)N[C@@H](CC(=O)Nc1ccc(I)cc1)c1ccc(Cl)cc1 225951001 NLEXYVOXMRDXJJ-HNNXBMFYSA-N 478.739 3.564 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc(OC)c(S(=O)(=O)NC(C)C)c3)c2)cs1 226045751 DKQJACQBVGGQLL-UHFFFAOYSA-N 490.607 3.808 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229812 GFNLWRVFGHIACM-DZNDNOMISA-N 496.563 3.802 0 40 JHAB CCCCOc1ccc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(C)(=O)=O)C3)cc1 257200049 ABULNYRCFVVSPR-UHFFFAOYSA-N 465.660 3.720 0 40 JHAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2C(=O)c2ccccc2Nc2ccccc2)c1 257227614 FQDOZBQWRHRWSG-RUZDIDTESA-N 456.546 3.835 0 40 JHAB CC1(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(F)c3)n2)CCN(c2ncccn2)CC1 257235964 HAHGOVWSOQOROV-HSZRJFAPSA-N 460.557 3.967 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 260755016 CDXPTQWDZHSBFB-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260923758 GVPSHFCFFKTOMJ-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 408548349 GTEAFMFTFHJFNF-NTUHNPAUSA-N 471.716 3.912 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccccc1F 408554566 CDAVDFNXUDFBBM-UHFFFAOYSA-N 458.467 3.659 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1C 408577973 JQYCTWRTFKAMEM-HXUWFJFHSA-N 485.540 3.954 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)CC1 408609378 STCJRZWYTYMMDU-UHFFFAOYSA-N 467.385 3.887 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408635988 NFKQNZKDZADRNH-UHFFFAOYSA-N 480.586 3.840 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)c1 408656054 FGPJJIBFTZKWDH-UHFFFAOYSA-N 486.521 3.561 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1 408660844 LQJWSFHSSPIDGL-IEGYKGNPSA-N 476.529 3.579 0 40 JHAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408664757 ZWERCLJHLHLVHH-FQEVSTJZSA-N 474.513 3.940 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(N(C)C)cc2)C1=O 409235361 PAMMJUDUKLKDSC-XQNSMLJCSA-N 457.534 3.637 0 40 JHAB CC[C@H](O)CC(=O)OCCCCOC(=O)COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 2060990573 KJBXPAJUTNMGBK-UWJYYQICSA-N 460.523 3.523 0 40 JHAB CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1OC 623288 RFHQTYXYJNNVGC-YVLHZVERSA-N 490.306 3.753 0 40 JHAB Cc1ccc(C(=O)O[C@@H](COc2ccccc2)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1 1060334 QROXYIZGZGYMBQ-OAQYLSRUSA-N 464.543 3.680 0 40 JHAB Cc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2n1 2356028 HUFUMJZNNZLDOA-DQRAZIAOSA-N 450.523 3.591 0 40 JHAB NC(=O)c1ccsc1NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 2622289 SREQBJPWWUQYPC-UHFFFAOYSA-N 452.517 3.557 0 40 JHAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NC(=O)NC1CCCCC1 3430593 FKOCGEHHWAFWEY-UHFFFAOYSA-N 494.621 3.511 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1c(Cl)cccc1Cl 3434185 YIGJORFRZUAZPB-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB CCCc1nc2ccccc2c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1CC 3521571 HJVFWJRFDBCTER-OAHLLOKOSA-N 469.563 3.581 0 40 JHAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 4093366 VJVXRFATSMYGCW-RUZDIDTESA-N 474.561 3.855 0 40 JHAB CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4557009 XJKNQPQTQXKNOC-MTPWMDRRSA-N 476.481 3.666 0 40 JHAB COCCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccncc1 6904768 BZYLXDHZUWWONN-UHFFFAOYSA-N 467.580 3.626 0 40 JHAB COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2ccc(Cl)cc2)cc1 8662594 VJLOURWYYHBNDB-OAQYLSRUSA-N 453.930 3.793 0 40 JHAB COc1cc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)ccc1NC(=O)C(C)C 8831402 AXACVGPNDHFZHG-UHFFFAOYSA-N 473.448 3.982 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1 8927262 XPZBFQXBQSLFIM-NRFANRHFSA-N 457.482 3.993 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8994871 VNIYWBQPUMZUDX-DEOSSOPVSA-N 478.549 3.784 0 40 JHAB CCN(Cc1ccccc1)C(=O)CSc1nc2cn(CC)nc2c(=O)n1CCc1ccccc1 9299948 OYQXYNPTJXVAOL-UHFFFAOYSA-N 475.618 3.996 0 40 JHAB Cc1nc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C 9302378 QHOBHAXOUJRCOJ-KRWDZBQOSA-N 458.613 3.746 0 40 JHAB O=C(COc1cc(Cl)c(Cl)cc1Cl)N(Cc1cccnc1)[C@@H]1CCS(=O)(=O)C1 9322032 XKNUYGDBUSJGCN-CYBMUJFWSA-N 463.770 3.637 0 40 JHAB C[C@@H](c1nnc(S[C@H](C(=O)NC(N)=O)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9396526 JTQWCFAOQKYCAQ-JXFKEZNVSA-N 482.585 3.982 0 40 JHAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)c1 9464151 ZHRYIHPUPYTKTA-UHFFFAOYSA-N 475.567 3.839 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 9492034 PUHVTSRVSHQQED-KRWDZBQOSA-N 488.610 3.657 0 40 JHAB O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)Nc1ccc2c(c1)OCCO2 9600166 FEQTWDNGDDCGOV-UHFFFAOYSA-N 456.549 3.611 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 10382276 LQXURZSAHWZIKK-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692514 BSTMFHPCHXMMOD-UHFFFAOYSA-N 471.406 3.860 0 40 JHAB CC(C)Oc1ccc(C(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1 12391452 BAXWKYKHHOHYNG-UHFFFAOYSA-N 466.607 3.623 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2)ccc1F 12520891 WNVKPOUWLLGNSR-HSZRJFAPSA-N 455.555 3.968 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)N2CCOCC2)cc1OC 12560235 BQFDUMUIXOHPAJ-HXUWFJFHSA-N 470.957 3.551 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3nccn3C)CC2)c(C)c1 12575862 QLMUWRHUHSQJFG-QHCPKHFHSA-N 480.634 3.652 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)cc1 12605285 PMZRMXLXVXQXEG-DEOSSOPVSA-N 467.591 3.919 0 40 JHAB CCCN(CC(=O)Nc1sc2c(c1C(=O)OCC)CCC2)Cc1nnc(-c2ccco2)o1 12796167 SQPUGHMDNPKPDY-UHFFFAOYSA-N 458.540 3.907 0 40 JHAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)NC(=O)Nc1ccc2c(c1)OCCO2 12983824 CDFFERSYWKOHRI-OAHLLOKOSA-N 452.536 3.595 0 40 JHAB CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030851 QPQWLLIQZQDSOG-MHZLTWQESA-N 498.587 3.966 0 40 JHAB CC(=O)c1ccc(O[C@@H](C)C(=O)OCC(=O)/N=c2\sccn2Cc2ccccc2Cl)cc1 13042010 KVJVSHNXECRCBF-LDWQWDCMSA-N 472.950 3.892 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)CSc3ccccc32)cc1 13120066 UMGNOLGNGCQRIH-UHFFFAOYSA-N 495.626 3.975 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Cl)cc1F 13572356 BOWYPRFQEASOCA-QWHCGFSZSA-N 451.976 3.717 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](c2ccc(Cl)cc2)OC3=O)cc1 13727403 MJYVVCOQRVJLSQ-HXUWFJFHSA-N 456.907 3.694 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 13857095 ACSUSBRSRKQLKL-ZDLMSRMUSA-N 488.540 3.579 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 14120493 SMORQTBXVXLPQC-HXUWFJFHSA-N 477.608 3.557 0 40 JHAB CCOc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1OC 14242799 UTGVRPVTKLXWBP-UHFFFAOYSA-N 460.577 3.905 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 16516959 MUTJQAGWSPVDEJ-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3cccs3)c12 16992778 XABBNWFZJFXFEJ-QGZVFWFLSA-N 484.578 3.897 0 40 JHAB COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCCCC3)n2)CC1 17012652 VIBJHDRKFKRUFQ-UHFFFAOYSA-N 487.670 3.592 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)c1 17026302 GNRRTLPVPCIWSG-UHFFFAOYSA-N 469.013 3.954 0 40 JHAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1c[nH]c2ccccc12 17295967 JSVWAIFJSWPTBV-UHFFFAOYSA-N 454.324 3.666 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 20757168 XAHYQSZXMCHSLW-XCBFCAQUSA-N 476.964 3.585 0 40 JHAB biogenic CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1 22247991 ZSTFKORQNGCVCX-JOCHJYFZSA-N 460.502 3.892 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)nn1-c1ccccc1Cl 22302028 LXNJSHPATCLHSZ-HUUCEWRRSA-N 473.986 3.512 0 40 JHAB COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)sc2c1 22998431 MMPHQIMQRDESEY-UHFFFAOYSA-N 454.577 3.894 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C1(c2cccc(Cl)c2)CC1 24759265 WTOMIXMTJCSAFP-UHFFFAOYSA-N 455.363 3.685 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1 26113911 WMKTUXRRRSMOPJ-UHFFFAOYSA-N 471.604 3.544 0 40 JHAB O=C(NCCO)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 27027031 YWTSPZWTJMVDBH-RGEXLXHISA-N 455.308 3.589 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCn2c1nc1ccccc12 30661126 SZZLAUFCJQXUJZ-UHFFFAOYSA-N 458.971 3.915 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H](Sc1nccn1C1CC1)c1ccccc1 32883996 GDOZDYSUWHCGIS-QFIPXVFZSA-N 498.630 3.711 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 32945206 DAMSQWYANKFMHK-SFHVURJKSA-N 484.549 3.921 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 35587819 SXHNQBGSOJMTFY-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB CCCn1c(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)nc2ccc(C(F)(F)F)cc21 36022808 UGOZWKDWSLLENR-UHFFFAOYSA-N 499.603 3.616 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc(N3CCC(C)CC3)sc2c1=O 38653135 IJBQMAUPASVUQB-UHFFFAOYSA-N 473.624 3.849 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2nc(N3CCC(C)CC3)sc2c1=O 38653166 ZAYDGUURCHKFPU-UHFFFAOYSA-N 461.588 3.979 0 40 JHAB O=C(C1CCC(Cn2cnnn2)CC1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 40267081 TUTLQHALVMSIFJ-UHFFFAOYSA-N 480.563 3.692 0 40 JHAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(OC)cc4)nc23)cc1 40484388 FVPGBEAACGPBJV-UHFFFAOYSA-N 454.486 3.972 0 40 JHAB COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3C)=C(C)Nc3ncnn32)cc(OC)c1OC 40484458 BKFUWFAZOCQKCB-HXUWFJFHSA-N 453.474 3.679 0 40 JHAB O=C(NCCSCc1ccccc1F)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44905157 UYBPGABWGRITOV-NRFANRHFSA-N 478.655 3.850 0 40 JHAB O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccc(S(=O)(=O)c2nccs2)cc1 54363695 CRQXYXPKLZRVNF-UHFFFAOYSA-N 473.561 3.542 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2Cl)c1=O 57490933 PVRLXWNHFITMDA-UHFFFAOYSA-N 459.886 3.654 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cccc2ccccc12 58773099 XQUGGXOPUWCJJL-UHFFFAOYSA-N 451.530 3.773 0 40 JHAB CC(=O)N(Cc1ccccc1C)c1nc2ccccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 64791285 HLEIQELUFKNJFK-UHFFFAOYSA-N 484.512 3.625 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O 67217957 PIFMAZNBNONBIA-UHFFFAOYSA-N 475.448 3.880 0 40 JHAB O=C(Nc1ccc(Br)cn1)c1cccc(NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)c1 68824392 YVBMSEIMDYKWOQ-LJQANCHMSA-N 492.337 3.505 0 40 JHAB COC(=O)c1cc(Cl)c(NC(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1OC 69593598 NNSBYSDTGYVYQR-UHFFFAOYSA-N 460.918 3.953 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)C3=C2C(=O)OC3)cc1 71326898 NXILYDBASHFADI-LJQANCHMSA-N 477.464 3.943 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 101361536 XSISGUOQSYXYCZ-NGSHPTGOSA-N 464.477 3.814 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224173705 LRCAXTLCMNFICG-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(OC)c1)S(C)(=O)=O 224691013 ODJXKFODXZAJSC-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224861295 ITIRILHSQXJKJN-IBGZPJMESA-N 499.608 3.688 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccccc3)C1)CC(C)(C)O2 225512426 OGMLQGDEUZHYAG-UTKZUKDTSA-N 458.580 3.515 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)ccc21 225734610 CSWMUZNWMUEGQS-UHFFFAOYSA-N 459.593 3.900 0 40 JHAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)NC1CC1 253397322 FNWVNDSHDLOOHQ-MCTKTUQPSA-N 491.607 3.910 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC(c2nccnc2Oc2cccc(F)c2)CC1 257236287 HBMQWFURKWIHLM-UHFFFAOYSA-N 463.513 3.659 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@@H]3C[C@@H]21 257290428 QCXKQPDUIOAQMX-UBPTVHNVSA-N 451.519 3.930 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 261029303 WZRKTMDVYCVAOJ-QPPBQGQZSA-N 487.666 3.809 0 40 JHAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1OC 408585727 IUHZWSCEZCJGMJ-UHFFFAOYSA-N 476.292 3.669 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc3ccccc3c2)CC1 408597745 XVDYGSWVKOCNPI-SFHVURJKSA-N 472.010 3.817 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1 408647621 VLTKJTZKGSSHTK-ZDUSSCGKSA-N 451.306 3.845 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccc(F)cc1 409196364 ZPAGFWPCQBJJTI-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB COCCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409219629 SNVSNDGFJDYTHG-FBHDLOMBSA-N 479.514 3.691 0 40 JHAB O=C(NC1CCCC1)c1ccc2c(c1)[C@H](C1CCN(C(=O)COc3cc(F)ccc3F)CC1)C(=O)N2 2055771926 JRMWSTUDMRDENN-VWLOTQADSA-N 497.542 3.991 0 40 JHAB CCOc1cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc(Br)c1OCC(=O)OC 623309 FTBATFBUYYVXGT-YVLHZVERSA-N 490.306 3.753 0 40 JHAB COc1cc(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)ccc1NC(=O)c1ccco1 881609 WEENKRJCWNNSRA-UHFFFAOYSA-N 455.492 3.685 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCCC2)cc1 927862 OBHBAUVVUTZGAX-UHFFFAOYSA-N 488.592 3.915 0 40 JHAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 2653223 IPEMAXLSDPEWGD-UHFFFAOYSA-N 466.515 3.794 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ncc(Cl)cc1Cl 3257222 GLEAAJQJELBDOG-UHFFFAOYSA-N 451.093 3.607 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccccc1OC 3304405 OFGXXMSORWWMJV-KRWDZBQOSA-N 492.605 3.891 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc(F)cc1 3411983 BBRJIOXGOOKWAQ-INIZCTEOSA-N 465.399 3.849 0 40 JHAB CCOC(=O)c1[nH]c(C)c(CN(CCc2ccc(OC)c(OC)c2)C(=O)CCCC(=O)O)c1C 4437010 YXLXAPQWXUIWRP-UHFFFAOYSA-N 474.554 3.652 0 40 JHAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC[C@H]1CCCO1 6444220 NHOXUMDPJPXWEZ-OAQYLSRUSA-N 479.602 3.663 0 40 JHAB O=C1Nc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3cccc1c23 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Cc1cccc(OCCCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c1 10275552 HSVSKMOATPITQL-UHFFFAOYSA-N 466.969 3.702 0 40 JHAB COc1ccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c(OC)c1 10313782 FFARLXPYWATLNT-UHFFFAOYSA-N 456.948 3.551 0 40 JHAB CCCCCn1c(S[C@H](C)C(=O)NC(=O)NC2CC2)nc2ccc(Br)cc2c1=O 10534447 FZXDSOXDYYADRD-GFCCVEGCSA-N 481.416 3.818 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)CCSc3ccc(C)c(C)c3)CC2)cc1 11192416 YOUOVNPZKVDLLR-UHFFFAOYSA-N 462.637 3.764 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCc3ccccc3)c12 11696127 WHKWKOCNMABZBQ-OAQYLSRUSA-N 474.586 3.739 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341880 JJBIWICUFWZLIP-GOSISDBHSA-N 471.970 3.853 0 40 JHAB CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(Br)cc1 12654782 CAUUHIJHBSSDEW-UHFFFAOYSA-N 452.330 3.719 0 40 JHAB CNC(=O)CN(c1cc(OCCOC)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 12950090 CLWSFBMODLYHRN-UHFFFAOYSA-N 481.785 3.613 0 40 JHAB COc1ccc([C@H]2C[C@@H](C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ON2C)cc1 13395892 CPCZLSRZNXYNDF-MOPGFXCFSA-N 484.906 3.788 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1C 13507246 QNOUUEKJDHEWPG-RUZDIDTESA-N 474.561 3.855 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccccc1C 13508901 UPMWXMUESXKCRI-HHHXNRCGSA-N 485.588 3.839 0 40 JHAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2N1 13552734 ZQJDWXMBUCNOSH-VWNXMTODSA-N 468.557 3.960 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(SCc3ccccc3)n2C)cc1 13565229 ZEHOZPPFKBHWMI-HXUWFJFHSA-N 456.593 3.836 0 40 JHAB CCNC(=O)c1cc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)ccc1OC 13679947 QIERJWNDWDEZIU-UHFFFAOYSA-N 477.435 3.963 0 40 JHAB COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCn3ccnc3)o2)c1 13688872 ZYBJDUSIOMCWHE-UHFFFAOYSA-N 496.545 3.653 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1 14412184 URUGOYBQVGKSSE-UHFFFAOYSA-N 482.558 3.634 0 40 JHAB CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OCC(N)=O 15107486 NDMHSLXMLPOTFK-OAHLLOKOSA-N 466.515 3.850 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 15381042 BEAKJTOXZMAJML-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16179776 QYPMNSKOXPSPTC-UHFFFAOYSA-N 487.610 3.991 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(N/C=C2/C(=O)NC(=O)c3ccccc32)c1 16719143 IJNSPUMHDHDXPF-GHRIWEEISA-N 483.933 3.872 0 40 JHAB COc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 20024561 WKZQTPDAGSNMPW-SFHVURJKSA-N 460.596 3.688 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4cccc(C)c4)cc3)CC2)c1 20411668 NVADSMDWRCBVLK-UHFFFAOYSA-N 489.572 3.992 0 40 JHAB COCCn1c(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)nc2ccccc21 22090225 OCLSXUZQFGLPAR-UHFFFAOYSA-N 459.015 3.773 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1C(=O)N1CCOCC1 23119337 XDILDTCSOVPUEC-FQEVSTJZSA-N 476.554 3.916 0 40 JHAB CC(C)(C)c1ccc(OCCCC(=O)Nc2ccccc2S(=O)(=O)N2CCOCC2)cc1 24762392 MXCBVGHSPXEPES-UHFFFAOYSA-N 460.596 3.803 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109763 TXYRECWNMJQAIB-HNNXBMFYSA-N 485.389 3.580 0 40 JHAB O=c1nc2s/c(=C/c3ccc(-c4cccc(Br)c4)o3)c(=O)n2nc1Cc1ccccc1 27023313 ZLQCNYKGQRTYOP-DEDYPNTBSA-N 492.354 3.672 0 40 JHAB CC(C)c1ccc(CN2CCN(C(=O)C3CCN(C(=O)NCc4ccco4)CC3)CC2)cc1 32913628 DVJUISDEXXRWJP-UHFFFAOYSA-N 452.599 3.669 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 35225289 MIZHYXVCKPFOEU-XNGFIGEISA-N 460.292 3.564 0 40 JHAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)sc2C)cc1 40153192 SVPKHUABKGDOFM-UHFFFAOYSA-N 469.544 3.686 0 40 JHAB CCOc1cccc(-c2noc(Cn3c(=O)n(-c4ccc(OC)cc4)c(=O)c4sccc43)n2)c1 48985887 GWGVPJKSJOAJNC-UHFFFAOYSA-N 476.514 3.720 0 40 JHAB COC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C=C(c2ccccc2)N=3)cc1 51329728 WLPQJOZGULIEAQ-JECJHWOISA-N 452.535 3.789 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607485 CCDFRGBTOAXBBR-HXUWFJFHSA-N 464.595 3.574 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccccc3N3CCC(C(N)=O)CC3)[nH]c(=O)c2c1C 62587320 SLTNYWHZEFFFJP-HNNXBMFYSA-N 499.662 3.564 0 40 JHAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 62728416 NRHXXCYDOLTGOA-UHFFFAOYSA-N 489.620 3.592 0 40 JHAB Cc1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)c(C)c1 67262401 WOXFEQNOAWYNRP-UHFFFAOYSA-N 473.552 3.658 0 40 JHAB CCCCCn1nc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)cn3)C2)c2ccccc2c1=O 69981264 LGGPSYSAHKQHKS-LJQANCHMSA-N 461.566 3.781 0 40 JHAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102763330 RHPRQVORZDVIRZ-WXFUMESZSA-N 478.476 3.903 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccccc1OC 103828614 DQPAGHIJKYJZMG-JOCHJYFZSA-N 469.563 3.913 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCC(C)C)CC2=O)cc1 137534121 BTYJTRFMVDOJAE-KRWDZBQOSA-N 457.958 3.791 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1 139746893 ZVBYVBUEHLXBPN-UHFFFAOYSA-N 465.575 3.967 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222608318 JHIPLAXZWAMTAQ-HYBUGGRVSA-N 477.605 3.827 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223044820 IEGHKXWWSALHOQ-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223109416 KYVWZRXQXIZGHM-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 223558098 PMLSMKPYWDMMKT-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1Cl 223760465 VPQDTSFZLKFUKP-OAHLLOKOSA-N 457.017 3.553 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224153315 STBNYSMBXZIISO-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB O=C(NCCc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224501669 NPMXOWWAEHLTDA-QFIPXVFZSA-N 474.941 3.794 0 40 JHAB COc1ccc(CNC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1 224755816 XNDSZTZKSYPKEE-UHFFFAOYSA-N 472.538 3.739 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(Br)c1 224814028 DPQDZKASSDHWOF-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)ccc21 225087282 PXZFUSRTOJCWIC-UHFFFAOYSA-N 474.391 3.794 0 40 JHAB COc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012649 NDUPPIXLJZAOMA-UHFFFAOYSA-N 470.547 3.571 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cs1 226057075 JPYOAKDTMHOSMW-UHFFFAOYSA-N 480.999 3.773 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226058657 NKCOUFOKTWOZNH-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB CC[C@@H](C)CN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 257225520 FGNZMCAEEZSCPC-IQGLISFBSA-N 467.050 3.826 0 40 JHAB COCCN1C(=O)CC[C@@H](C(=O)N(CCC(=O)O)CCc2ccccc2)[C@@H]1c1ccccc1Cl 257250509 JMUNNCMDCHUFAM-BWKNWUBXSA-N 486.996 3.812 0 40 JHAB COc1ccccc1CN(C)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)cc2)[C@@H]1O 257251785 JSFJHVDTDLPHTM-LGKPFJOYSA-N 460.546 3.740 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 260987121 PEWCUFDUSYSGAT-OAQYLSRUSA-N 487.666 3.728 0 40 JHAB C[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N1c2cccc3cccc(c23)S1(=O)=O 408620585 PLEWFLFCVCEXIQ-OSICKASQSA-N 461.587 3.595 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 408652402 CMKMUFHSEUSTFT-RTBURBONSA-N 452.894 3.900 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(C(F)(F)F)c1 408662220 NNRQSNHPQPXBGL-LATRNWQMSA-N 484.430 3.812 0 40 JHAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408828560 HVESCNKWDZNLFP-XSVZSIDJSA-N 492.906 3.994 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 409155431 IQRWNFNMQQUKOZ-ZDLGFXPLSA-N 474.922 3.957 0 40 JHAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409210066 HWYCMRPEXHINLS-JWGURIENSA-N 481.574 3.987 0 40 JHAB CCCCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl 409227257 YRPQQBINAQFGQO-UHFFFAOYSA-N 484.892 3.522 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1O 409228995 IGKXTQZDMCRWST-CXUHLZMHSA-N 478.286 3.797 0 40 JHAB O=C(O[C@@H]1C(=O)N(c2cccc(Br)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409289884 IUFGLCCPIRZIOG-BGYRXZFFSA-N 494.297 3.774 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc(F)cc3)CCO2)C1=O 643557734 VYNONXLMIFQGGU-AREMUKBSSA-N 454.542 3.691 0 40 JHAB COc1ccc([C@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)C(C)C)cc1OC 1547138287 FRQODKIMHXALEN-JOCHJYFZSA-N 459.539 3.623 0 40 JHAB biogenic Cc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 878867 VQFHGSYGRBAGCD-UHFFFAOYSA-N 468.598 3.815 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3C3CCCC3)cc2c1 927752 OYMKJTMQLMUQKZ-UHFFFAOYSA-N 474.565 3.849 0 40 JHAB Cc1cc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2cc1C 1335263 IVTIIHLRILREAM-HXUWFJFHSA-N 491.009 3.713 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1376193 ZXZCWOZKVWRRPJ-VWLOTQADSA-N 484.491 3.649 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)sc2c1CC[C@@H](C)C2 1985842 XOHBVLWIANOPEX-SJLPKXTDSA-N 498.601 3.580 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 2398560 HDNFSNAWMHDNIK-UHFFFAOYSA-N 478.534 3.679 0 40 JHAB Cc1ccc(Nc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)s2)c(C)c1 3297791 ZGHNMWBCFSTSOV-UHFFFAOYSA-N 457.581 3.568 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 3325253 QZAXQIJRBGSDEK-UHFFFAOYSA-N 457.577 3.700 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cccc(F)c2)cc1 3431083 NZVUEQUHDUYDFP-UHFFFAOYSA-N 472.494 3.821 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)c1 3450463 MKJPDDWRNXSNCF-UHFFFAOYSA-N 481.983 3.740 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)c2C)no1 3568751 WUVDZWXVYGQPAT-QHCPKHFHSA-N 451.504 3.745 0 40 JHAB Cc1cccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)c1 3637521 RUQSVZIQYAJVOW-DQRAZIAOSA-N 468.513 3.730 0 40 JHAB CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 4015562 MXDCALVQBWORSC-JWQCQUIFSA-N 490.556 3.520 0 40 JHAB CCOC(=O)[C@@H]1[C@H](C)C(=O)c2cc(OC)c(OC)cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1 4933659 PEIBIXYUYBVLDS-QYDGOFIISA-N 458.507 3.873 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)CCc3ccccn3)ccc2Cl)cc1 6144751 CFNQUGGVDTXQMC-UHFFFAOYSA-N 459.955 3.859 0 40 JHAB CCOCCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6195351 LPEVHVUXXGNSOB-UHFFFAOYSA-N 467.591 3.603 0 40 JHAB O=C(Nc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 6529647 FWIMGCPNVJGLRK-UHFFFAOYSA-N 481.919 3.767 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8443821 SNUWOLUJFYGWII-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 8927920 ZQIUMJLZKOEGSC-ORNCYZNGSA-N 496.357 3.600 0 40 JHAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)cc1 9166449 ZNRKWQDYFVYWGF-UHFFFAOYSA-N 459.568 3.998 0 40 JHAB CC[C@@]1(c2ccccc2)C(=O)N(C(=O)c2ccccc2)C(=O)N(C(=O)c2ccccc2F)C1=O 9290789 CVPDGVJRURLPSQ-AREMUKBSSA-N 458.445 3.945 0 40 JHAB O=C(Nc1nc2ccccc2[nH]1)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1 9349339 GVXXDQFBHXJFBO-UHFFFAOYSA-N 466.588 3.986 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(OC)c3)s2)cc1 9364489 GSFYVBQQFMTCES-UHFFFAOYSA-N 472.548 3.707 0 40 JHAB O=C(NCCCn1ccc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9379066 QYVYTPDIAZJJEL-UHFFFAOYSA-N 482.993 3.988 0 40 JHAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9469399 XJIDZMFNUUUFJN-UHFFFAOYSA-N 485.367 3.808 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1S(=O)(=O)N1CCCC1 9526110 MWGHVWARRMQPJC-UHFFFAOYSA-N 499.614 3.833 0 40 JHAB COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(OC)c(OC)c2)SCC3)o1 9603130 PBJMUYIWCBGHDV-UHFFFAOYSA-N 460.533 3.570 0 40 JHAB Cc1ccc2c(COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc(=O)oc2c1 9612683 WWHSSIDHEACEAS-UHFFFAOYSA-N 469.437 3.532 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ccc(-n4cnnn4)cc3)ccc21 9633491 LUAICHYKIVTMTH-MRXNPFEDSA-N 454.490 3.974 0 40 JHAB Nc1nc(N)nc(COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)n1 9685043 ATWCXZRJQQNAIS-GDNBJRDFSA-N 482.500 3.547 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 10022786 VRGHHLQOFGGIKZ-UHFFFAOYSA-N 452.580 3.709 0 40 JHAB CCOc1ccccc1CCCNC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 10110948 QCNYDLAWPIZFBV-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB O=C(Nc1ccc(OCC(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 10979854 BDHKWMDWKBQPPN-AWEZNQCLSA-N 460.449 3.806 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCc2sccc2C1 12214520 PWEFJZPVOHFRJG-UHFFFAOYSA-N 458.527 3.753 0 40 JHAB CCOc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccccc2)cc1 12437558 YKIDXGRWCHTGNW-LCUIJRPUSA-N 463.515 3.878 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487122 ALCSTCGPFDBYFO-XMMPIXPASA-N 457.486 3.693 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 12553734 FFKQKLAHNPVQED-OAHLLOKOSA-N 457.552 3.676 0 40 JHAB Cc1ccc([C@H](NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2cccs2)cc1 12813117 JRFUIVYUQQMTEH-VWLOTQADSA-N 499.658 3.704 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1 12891127 NGBHAAQKUXYRDF-REWPJTCUSA-N 488.606 3.664 0 40 JHAB biogenic CC(C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12931984 AKJHIYFXAJDLMI-IBGZPJMESA-N 455.624 3.632 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc12 12972259 FTDPXZUAYJTPDA-UHFFFAOYSA-N 481.043 3.862 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 13064087 NEUXMWIDNOCFFC-LADGPHEKSA-N 480.613 3.988 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 13108408 BBCUOTULBBSOCX-SFHVURJKSA-N 492.041 3.539 0 40 JHAB Cc1nc(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c2c(C)c(C)sc2n1 13127361 XYLJSTVWZPJTKN-HSZRJFAPSA-N 483.619 3.683 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 13565164 HOEKLSGAJNCWGX-IBGZPJMESA-N 485.635 3.634 0 40 JHAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13647384 TUHUPYLMGYRWES-IAGOWNOFSA-N 460.596 3.787 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715268 UUIWEZSCPSBFAC-INIZCTEOSA-N 476.311 3.614 0 40 JHAB 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)cc1 13856878 JCELJHDYBMNUSS-VMYZETSKSA-N 472.541 3.964 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 14122176 PHHBTMGDSXWUQL-UHFFFAOYSA-N 495.557 3.749 0 40 JHAB Cc1cc(SCC(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)c(C)cc1Br 16743134 SJHNRMDPBBLBEH-UHFFFAOYSA-N 497.386 3.749 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4)c3n2)c(OC)c1 17135605 NTQLHKDWJQEWRU-UHFFFAOYSA-N 485.504 3.593 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3OC)N(C)C)cc2)cc1 18011488 HRMMDWQQTMQDJT-XMMPIXPASA-N 497.617 3.927 0 40 JHAB C[C@@H](Sc1ncc(-c2ccccc2)n1-c1ccccc1Cl)C(=O)N[C@@H]1CCS(=O)(=O)C1 18460265 OWWZZIIHMRPXGH-NVXWUHKLSA-N 476.023 3.977 0 40 JHAB C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N(C)Cc1ccc2c(c1)OCO2 19541997 QBISMIQVAHSMCO-INIZCTEOSA-N 494.013 3.702 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)sc2c1CCCC2 19867571 OPTBZEQLUHIUEE-UHFFFAOYSA-N 476.620 3.594 0 40 JHAB CCN(c1ccc(OCC(=O)NCc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccccc1 19937969 YXDXFCGMQPTUKL-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 20009418 WBOLDCXTDRDBIO-OAQYLSRUSA-N 472.994 3.863 0 40 JHAB COc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20041657 HRVHDGUOGXKVLV-UHFFFAOYSA-N 467.385 3.638 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 20104204 BROILOLVPBIORR-UHFFFAOYSA-N 488.587 3.833 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 21441556 JEXLWRSLHGNSTG-SFHVURJKSA-N 481.574 3.633 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(COC(=O)CCn3nc(-c4cccs4)oc3=O)cs2)cc1 21738622 CXHFRICLSRYHBM-UHFFFAOYSA-N 484.559 3.644 0 40 JHAB COc1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)c(OC)cc1Cl 22528692 PNYIWDXQQOKCOR-UHFFFAOYSA-N 452.960 3.925 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc12)N1CCOCC1 23107746 XNPDGYZJMYGJMF-QFIPXVFZSA-N 467.953 3.630 0 40 JHAB Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)NCc4ccc5c(c4)OCO5)c32)cc1C 23137749 PMCHSOOJEVHYHK-UHFFFAOYSA-N 461.547 3.878 0 40 JHAB O=C(Cn1nc2c(c1NC(=O)c1ccc(Br)o1)CSC2)NCc1ccccc1 23139455 BIUCVFDLDSFQLL-UHFFFAOYSA-N 461.341 3.554 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2nc3ccccc3s2)CC1 23257495 HEDUMRSJTWYEEC-UHFFFAOYSA-N 497.624 3.867 0 40 JHAB Cc1ccc(C(=O)C2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1 24452398 ZKFAQNHFMCXMEL-KRWDZBQOSA-N 462.999 3.745 0 40 JHAB C[C@H](Sc1cnc2ccccc2n1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 24754477 CIHIMAOAPFQJEG-INIZCTEOSA-N 456.593 3.924 0 40 JHAB COCCOc1cc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(C(=O)O)cc1OC 25044657 QWZOCRMPYFGIGI-UHFFFAOYSA-N 483.848 3.892 0 40 JHAB CC(C)N(C(=O)Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)c1ccccc1 32615575 PKWSERVDSYQRHK-UHFFFAOYSA-N 489.601 3.798 0 40 JHAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc(F)cc2F)CC1 33170207 UPMGCJOIELPMMI-UHFFFAOYSA-N 471.533 3.821 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 33451798 WFIONBHTKYKXBJ-CQSZACIVSA-N 473.986 3.628 0 40 JHAB NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc2c(c1)OCO2 36646096 BBHUNSDHCYDPGA-UHFFFAOYSA-N 455.492 3.559 0 40 JHAB Cc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 40049293 CNKSZECPTWTRAC-UHFFFAOYSA-N 478.987 3.501 0 40 JHAB CCn1c2ccccc2c2cc(/C=C/C(=O)N3CCN(c4ncnc5c4cnn5C)CC3)ccc21 40050298 FKHLRCTVXPJHHG-PKNBQFBNSA-N 465.561 3.853 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426761 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FNUFLICOJROSHP-RHPRIJEOSA-N 483.012 3.994 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cc(C)ccc2C)cc1 260912987 ZILSDMIMSJELJO-NRFANRHFSA-N 480.586 3.763 0 40 JHAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 408550366 GNAZKZROBDSBOV-LICLKQGHSA-N 483.384 3.905 0 40 JHAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OCC 408585591 GSDUJHDBBKKJAR-UHFFFAOYSA-N 461.584 3.781 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408648930 YPFAKAZPMTVGOH-IPHXSNPTSA-N 464.905 3.754 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 408653605 IWSHGKIZGZSDIX-FQEVSTJZSA-N 466.534 3.651 0 40 JHAB 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(Br)cc2)cc1 408659280 KLTVCUIVXYAQFU-FHBRLQHDSA-N 499.313 3.592 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408665461 LXVAKPANCHXCFI-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2C1 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480.609 3.989 0 40 JHAB O=C(CCCn1c(C(F)(F)F)nc2ccccc21)NC[C@@]1(O)CCCN(c2ccc(F)cn2)C1 2037880159 KEWOXKRLXHDBCW-QFIPXVFZSA-N 479.478 3.517 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 670463 JCBFVMATRJKNNN-FQWPPLDYSA-N 455.539 3.775 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3OC)cc2c1 880702 PFSABXXWOBUDRT-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 903630 GPCGPYKRYJSIJE-UHFFFAOYSA-N 452.532 3.703 0 40 JHAB C[C@H]1CCc2c(sc3nc(S[C@@H](C)C(=O)NC(N)=O)n(CCc4ccccc4)c(=O)c23)C1 3460487 YQBDCNQUQYFFND-KBPBESRZSA-N 470.620 3.501 0 40 JHAB CC(C)(C)c1cc([C@H]2c3cc4c(cc3O[C@@](O)(CO)[C@@H]2C(=O)O)OCO4)cc(C(C)(C)C)c1O 5809656 MYNFMXSVVSVEMA-WOVHNISZSA-N 472.534 3.622 0 40 JHAB CC[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)c1ccc(C)cc1 8634796 DKZLYUKCBJOMPB-XMSQKQJNSA-N 458.356 3.792 0 40 JHAB COc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1S(=O)(=O)N(C)Cc1ccccc1 8725781 YRDJQIRVIVHLFP-UHFFFAOYSA-N 492.601 3.686 0 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CCOC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2C)sc2c1CC[C@@H](C)C2 9665622 IQIIRTTXIZWAGJ-SECBINFHSA-N 462.519 3.928 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc1 9672662 GXIAAMJNORFKLK-UHFFFAOYSA-N 491.635 3.927 0 40 JHAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9714959 ANVDQUAWFBNXOC-UHFFFAOYSA-N 496.476 3.700 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9754209 LZRHTJSKOXXNJU-UHFFFAOYSA-N 455.536 3.907 0 40 JHAB Cc1nn(CC(=O)c2cc(C)n(C3CC3)c2C)c(C)c1S(=O)(=O)N1CCc2ccccc21 9762628 WUYKBYMMIPULRS-UHFFFAOYSA-N 452.580 3.887 0 40 JHAB CSc1cccc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@H]3CS(=O)(=O)C[C@@H]32)c1 9940730 MZTBPJPJWYKOGM-ROUUACIJSA-N 485.400 3.918 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1ncnc2ccccc12 9951136 NCNNECBCEQITKB-UHFFFAOYSA-N 486.619 3.934 0 40 JHAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(CCC(N)=O)n4C)cc3)sc2c1 9963834 DQGBZYVEXCXIKM-UHFFFAOYSA-N 466.592 3.549 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c(OC)c1 9974430 HSQCHYVJHKCNBS-AWEZNQCLSA-N 483.384 3.506 0 40 JHAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)OCC)cc2)CC1=O 10461979 XCKMNFGFCASHSX-GOSISDBHSA-N 451.523 3.703 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)cc2)C[C@H](C)O1 11072617 BIDSIQDPNJGBAT-OALUTQOASA-N 479.602 3.895 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)N1CCc2sccc2C1 11117341 OJROBNTUCNJILV-HNNXBMFYSA-N 487.672 3.864 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1 12140779 WXRUFSUTXULDBA-UHFFFAOYSA-N 457.461 3.663 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(Cl)cc1 12361035 SQOWWQMYPOUUHM-UHFFFAOYSA-N 462.289 3.734 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1C 12486070 OQUINHFMTQBJEG-JYFHCDHNSA-N 489.572 3.696 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1C 12568508 LCSMMIGVKYCXPW-SFHVURJKSA-N 460.596 3.766 0 40 JHAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(I)cc2)cc1 12591854 TTXQMLIDFCNMOT-UHFFFAOYSA-N 466.304 3.611 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)cc1 12627225 NBCRCIAFFJPWLJ-OAQYLSRUSA-N 472.998 3.768 0 40 JHAB C[C@H](NC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccccc1Br 12856684 LWWPMBAFNWQCHR-HNNXBMFYSA-N 463.351 3.615 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12922272 FXUSWCQJNPZWEC-UHFFFAOYSA-N 489.521 3.893 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c(C)c1 12945488 QHUXZOZHFDXJKV-JWUVWSEFSA-N 478.655 3.577 0 40 JHAB O=C(CN1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1)Nc1ccccc1Cl 13001057 SFXHTJSIUQFYAL-CMDGGOBGSA-N 462.775 3.899 0 40 JHAB Cc1ccc(C(=O)c2cc3c(cc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)OCCO3)cc1 13945498 VKCQMODAGSMJJM-UHFFFAOYSA-N 466.515 3.816 0 40 JHAB O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1)c1ccccc1 14008996 KWGSVLWVVFNACS-JOCHJYFZSA-N 479.558 3.649 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CC=C(c2ccccc2)CC1 14183639 LORMUAWPGBYTBU-UHFFFAOYSA-N 453.612 3.609 0 40 JHAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1ccc(Br)cc1 15238286 OLPYIPBENJMSQJ-BWKNWUBXSA-N 495.373 3.879 0 40 JHAB CC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Br)c(C)c3)OC2=O)cc1OC(C)=O 16282105 HWTSMGLDPAMFOP-MFOYZWKCSA-N 458.264 3.953 0 40 JHAB COc1ccccc1N([C@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 16698953 YGWBZSUREJHMDV-GFCCVEGCSA-N 450.866 3.611 0 40 JHAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 18125636 JWRCGTJYUIJFDO-ZDXQCDESSA-N 478.476 3.903 0 40 JHAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)ccc1Br 19857268 NKNLIJHYLWNRFZ-QGZVFWFLSA-N 451.386 3.938 0 40 JHAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 20110785 GZZQMUOHTUFITE-HSZRJFAPSA-N 478.570 3.847 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OCC 20111967 YIGFGWGMJAPGRG-SPLOXXLWSA-N 482.986 3.542 0 40 JHAB COc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 22525877 OOYMUBFBNHDSPZ-UHFFFAOYSA-N 467.385 3.638 0 40 JHAB COc1cc(CN(C(=O)COc2cc(C)cc(C)c2)C2CCCCC2)ccc1OCC(N)=O 22536499 ZYMASSQDVVPJKQ-UHFFFAOYSA-N 454.567 3.916 0 40 JHAB COc1cc(OC)c(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1OC 22605187 ZRFHSOIXRJXUFT-UHFFFAOYSA-N 453.564 3.794 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 22851679 ZYKYJZGRABNWNL-DEOSSOPVSA-N 493.629 3.874 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)c1 22928693 UNLNARBZEVNRTQ-VWLOTQADSA-N 462.598 3.713 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](Cc3ccccc3)N(C)C)c2)cc1 23053487 GGWWGAQPIUVVCF-QHCPKHFHSA-N 451.592 3.699 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 27400156 UBVZCJSSHPKKPM-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640097 ATWZVZHREWLLDT-AZUAARDMSA-N 457.621 3.634 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 32910948 AEQXHXVOKUNZED-MZLICYQSSA-N 497.592 3.735 0 40 JHAB NC(=O)[C@H]1C[C@@H](O)CN1c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 33010945 HVWZBQOMCXQDGC-IUODEOHRSA-N 461.012 3.551 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(=O)O 33364472 XUAUFCXRBQVALD-QGMBQPNBSA-N 492.456 3.502 0 40 JHAB CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1 36390912 NTUZKGDSMRGZOC-UHFFFAOYSA-N 458.277 3.672 0 40 JHAB CN1C(=O)N[C@@H](c2ccc(OC(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 36419425 UDYDMJVXEOHVTJ-DCGLDWPTSA-N 450.385 3.796 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1cccc(Cl)c1 40385195 UMNPOZVOATVIAW-UHFFFAOYSA-N 490.995 3.858 0 40 JHAB CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 44928700 OMRCHKARIDYIHL-VWLOTQADSA-N 489.572 3.911 0 40 JHAB Cc1ccc(Sc2ncccc2C(=O)NCC(=O)Nc2ccc(-n3cncn3)cc2)c(C)c1 58295037 UIZWKZBVOITLGA-UHFFFAOYSA-N 458.547 3.799 0 40 JHAB O=C(c1ccc(F)cc1)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 100172586 RAJCVFFZDMZYQX-DEOSSOPVSA-N 475.495 3.650 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21)Nc1ccc(Cl)cc1 102002044 SATMQKXJAPUZDC-CVEARBPZSA-N 452.685 3.579 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834132 XSEIYRGPTOXCNW-OMJMRFRJSA-N 474.945 3.670 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 103523031 RDVLWBORXLQKOC-QYOOZWMWSA-N 493.519 3.659 0 40 JHAB CCOc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 113935798 NWTPODNDSWMXSO-UHFFFAOYSA-N 486.521 3.830 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222580487 QKJILDMJKXHCII-JTHBVZDNSA-N 487.666 3.526 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cc(Cl)ccc1Cl 223216573 RRAXOAJBVJASHU-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223243259 HNUXGDFWNKPVNZ-FCHUYYIVSA-N 450.564 3.964 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 223481943 FXFRASTVRZGAAC-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C 223531412 SEODVCBQOFYVLB-SFHVURJKSA-N 476.595 3.554 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 223633412 ZMISHYCFNDPULC-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2cccnc2)c1C 223713819 OPKRUCPMHZYNEZ-DNQXCXABSA-N 463.607 3.869 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1 223854072 VCWSHEUVYALJTQ-MRXNPFEDSA-N 499.054 3.799 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1cc(C)ccc1C)S(=O)(=O)c1ccccc1 223985562 PBKXEPPGGJZERX-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224154636 HDOUHUBCUBARKT-JOCHJYFZSA-N 494.057 3.666 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1N1C(=O)CCC1=O 224283667 GAPFBIWMSINFMU-VWLOTQADSA-N 464.543 3.725 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)cc1 224593974 AFTAQDUGUBGGJC-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224797447 QXFQRJKLVKCVDN-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB COc1ccc(C2(C(=O)Nc3ccc(OCC(=O)N4CCOCC4)cc3)CCCCC2)cc1 225558645 HGTWXWZXAKIBDV-UHFFFAOYSA-N 452.551 3.773 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225565379 YQJSCIIJPHHUHI-FYYLOGMGSA-N 487.666 3.792 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 225721723 FXKDMYFPEIWHKW-SFHVURJKSA-N 490.632 3.776 0 40 JHAB CCc1cc(Br)cc(CC)c1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 226056682 IHEQUHSEVAJFFW-UHFFFAOYSA-N 499.427 3.850 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H]2c2cccc(Cc3cccc(F)c3)n2)CC1 257211379 BYQIPVJJYZVXBT-HSZRJFAPSA-N 453.558 3.750 0 40 JHAB CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(Cc2ccccc2OCc2cccc(F)c2)C1 257292949 QNOQUSVKPHPJQQ-SFHVURJKSA-N 457.571 3.986 0 40 JHAB Cc1ccc(OCCN2CCN(c3ncc(C(=O)O)c(COc4ccc(F)cc4)n3)CC2)cc1C 257294260 QTGRVQODIAYPOS-UHFFFAOYSA-N 480.540 3.711 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260734211 GTIXVYCXCALCMF-GJZGRUSLSA-N 481.387 3.967 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1OC 260934939 NPPWITMSWDOSRD-QGZVFWFLSA-N 478.611 3.642 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 261022679 WEWIMAFLYRXXJN-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)[C@H](C)OC1(C)C 301054893 OPMOLWFENHTLNA-IRBZQWRBSA-N 480.561 3.986 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)cc4C)c3)C(=O)[C@H]12 408654307 BGFTWTVKNLJFTF-CIDQWEOVSA-N 458.514 3.801 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)Nc1cc(C(F)(F)F)ccc1Cl 408654874 BVXUGVNXFOYJQU-UHFFFAOYSA-N 454.788 3.808 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408656745 OEKUGLJBJNWWAS-OAQYLSRUSA-N 493.604 3.784 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 408666132 SJFYTQQWMYDBQK-AWEZNQCLSA-N 450.413 3.639 0 40 JHAB O=C(c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCN(c2ccccc2)CC1 408829652 LOJMYXROGSEAQS-UHFFFAOYSA-N 454.618 3.967 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O)N1CCN(c2ccccc2)CC1 409020186 MNTKBUIOFNPXTE-HEHNFIMWSA-N 480.590 3.655 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(F)cc2)cc1 409062503 VUIWTWGVSWUPFC-NGTVUAHZSA-O 452.893 3.504 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 409145799 RMPMDPSVDIVDMD-QGZVFWFLSA-N 453.564 3.773 0 40 JHAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)o2)cc1 409236364 FICMYFXRYQUTKD-XSFVSMFZSA-N 489.484 3.663 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccccc2)cc1OC 409261108 BFGCPFBFESCJGO-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB Cc1ccc(C(=O)N[C@H](CC(=O)N2CCNC(=O)[C@H]2c2ccccc2C)c2ccccc2)cc1 1536748423 RMNGWKKMFLYQLX-AOYPEHQESA-N 455.558 3.864 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ncccc2C)CN(C)C(=O)c2ccccc2OCC1 2037988739 GRMRVICBTDRPLW-MUUNZHRXSA-N 478.637 3.908 0 40 JHAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NC[C@@H]2CCCO2)c1 891513 OVAYPIWBZLJRCA-QFIPXVFZSA-N 493.629 3.706 0 40 JHAB O=C(Nc1ccc(C2=NCCO2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCO3)cc2)cc1 1691096 UJMAXSNCFNSCQK-UHFFFAOYSA-N 454.486 3.745 0 40 JHAB Cc1ccc(S(=O)(=O)NC(=O)c2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c2O)cc1 2369551 RRTRBMSMOWHBOW-UHFFFAOYSA-N 482.465 3.634 0 40 JHAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)c1 2691012 LSUFRLLAFSRMMC-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4cccnc4)n3-c3ccccc3C)nc2c1 3430574 IXVGEFZEFVFTMB-UHFFFAOYSA-N 484.541 3.953 0 40 JHAB CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccccc5)n4)CO[C@H]23)c1 5413182 QEKTXDWREQFVAI-WBADGQHESA-N 460.490 3.542 0 40 JHAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccs1 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O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9254228 LTFCNMQSMCWOAY-LJQANCHMSA-N 497.596 3.850 0 40 JHAB COCCCn1c(C)cc(C(=O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c1C 9365918 YFHNHPHLQPPONR-UHFFFAOYSA-N 484.622 3.589 0 40 JHAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 9449577 UDPXYAZVDIQVQP-KRWDZBQOSA-N 491.780 3.982 0 40 JHAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9477452 YQQSCSSZPFGXNC-LEWJYISDSA-N 483.659 3.692 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2 9517709 RBVFNGUPIZCIJW-UHFFFAOYSA-N 453.911 3.971 0 40 JHAB COc1ccc(CCNC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1OC 9575821 PDKUUBGWTWLRQK-UHFFFAOYSA-N 475.497 3.921 0 40 JHAB biogenic Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1 9578444 KJUUBJSRCCHWSE-UHFFFAOYSA-N 480.981 3.789 0 40 JHAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4cc(C)on4)nnc23)cc1 9635435 JLNXTFOVQVLMPF-UHFFFAOYSA-N 460.519 3.623 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)Cc2ccccc2)cc1 9729981 BUZHBJSNSQXFSY-UHFFFAOYSA-N 477.586 3.963 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973849 QFZORYPZBLPHOY-UHFFFAOYSA-N 480.590 3.966 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974291 KZYWDMXJTJPANQ-INIZCTEOSA-N 495.395 3.665 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)cc1F 10186579 ZTMXSFJXMFBCGM-UHFFFAOYSA-N 457.458 3.782 0 40 JHAB Cc1ccc(C)c(N2C(=O)N(Cc3ccc(Br)cc3F)[C@H]3CS(=O)(=O)C[C@@H]32)c1 10272798 WZMBQDKUTLLJCY-OALUTQOASA-N 467.360 3.813 0 40 JHAB COc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)cc(Cl)c1OC 10761332 LZOZWBYAEDOTNQ-UHFFFAOYSA-N 458.989 3.523 0 40 JHAB COc1cc(NC(=O)COc2ccc(CCO)cc2-n2nc3ccccc3n2)c(OC)cc1Cl 11037598 QHBZANSXPVEABI-UHFFFAOYSA-N 482.924 3.643 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccc(N4CCOCC4)nc3)cccc2c1=O 11128592 YPKYBRGHSIKKLZ-UHFFFAOYSA-N 455.514 3.930 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc(C(C)=O)c1C 12111649 RGHFQOGYAWMLEA-UHFFFAOYSA-N 459.911 3.887 0 40 JHAB COC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CCc1ccccc1)C(F)(F)F 12402675 OVRBYNBURHSGKX-QFIPXVFZSA-N 452.473 3.658 0 40 JHAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N(C)Cc1nccn1C 12539736 PLCXIEGSEZEPKI-AWEZNQCLSA-N 453.593 3.665 0 40 JHAB Cc1ccccc1CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12548617 FZPBGWGBLHPCKT-UHFFFAOYSA-N 466.559 3.930 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12768694 YEEZRMKPGGTKIP-UHFFFAOYSA-N 492.523 3.655 0 40 JHAB CC(C)c1ccc(-c2noc(CCC(=O)Nc3cccc(S(=O)(=O)NC4CC4)c3)n2)cc1 12778131 IRFDZYNZXUQRMP-UHFFFAOYSA-N 454.552 3.872 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)C2CC2)CC1)c1ccc(Cl)cc1Cl 12785528 BKRRTJXYKQKRQU-JOCHJYFZSA-N 488.415 3.852 0 40 JHAB COc1cccc([C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 12807366 NLASDQBZSFCURN-GOTSBHOMSA-N 494.057 3.605 0 40 JHAB CCCOc1c(Br)cc(C(=O)OCC(=O)NCc2ccc(C(=O)OC)cc2)cc1OC 12917233 ZISFZKDMLYRRJR-UHFFFAOYSA-N 494.338 3.506 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCSc1ccccc1 13010522 IEXPREVDTRUDGE-UHFFFAOYSA-N 464.609 3.616 0 40 JHAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 13112816 HFULIMGGHVYKRW-UHFFFAOYSA-N 481.958 3.876 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500398 WQGBETFMBDQVFW-XUZZJYLKSA-N 476.581 3.843 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c(C)c1 13671113 JUKQUKRKFMYXJA-CQSZACIVSA-N 468.959 3.627 0 40 JHAB O=C(O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13678464 KWCHLXFFKGTDCJ-CQSZACIVSA-N 471.362 3.872 0 40 JHAB O=C(O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13678466 KWCHLXFFKGTDCJ-AWEZNQCLSA-N 471.362 3.872 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)C1=O 14125868 FKWTXLGOTFOCPX-RCZVLFRGSA-N 494.642 3.732 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 14155338 ZISAHHLAYUPZAV-GJZGRUSLSA-N 451.976 3.662 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc12 14234724 GGCBKXJEKICSIJ-GFCCVEGCSA-N 458.540 3.673 0 40 JHAB CCOc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 14269062 JGORZWRAWHVWLT-UHFFFAOYSA-N 459.440 3.618 0 40 JHAB O=C([C@@H]1Cc2ccccc2S1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 14345392 XWXSMDCDJDKOER-SFHVURJKSA-N 490.956 3.909 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3cc(OC)ccc3OC)=NO[C@@]23C(=O)Nc2ccccc23)c(OC)c1 15971700 VKJZTWPJXUCLAB-YIXXDRMTSA-N 488.496 3.802 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 16012100 OVVDUZGLCBHRFU-MSZDEVHKSA-N 491.469 3.873 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1F 16741289 DJADQKFMFAWNAO-BKUYFWCQSA-N 485.500 3.959 0 40 JHAB COc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCO)cc(OC)c1OC 16752068 VTJYNJPCWARYJK-FQEVSTJZSA-N 473.909 3.708 0 40 JHAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)oc2c1 21782692 ZGDIECHJTDWDJP-QGZVFWFLSA-N 459.951 3.893 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431070 YGMQMDUEGYJWEQ-UHFFFAOYSA-N 493.585 3.964 0 40 JHAB C[C@@H](C(=O)NC1CC1)N1CCN(Cn2nc(-c3sc4ccccc4c3Cl)oc2=S)CC1 23247972 FDCXWWQZBFSJKV-ZDUSSCGKSA-N 478.043 3.983 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)cc1 24262670 NDZAPLCMSOZJSL-UHFFFAOYSA-N 467.551 3.820 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610218 DNSCSSAOHHXYPZ-QGZVFWFLSA-N 475.586 3.535 0 40 JHAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)CCc2nnc(-c3ccsc3)o2)CC1 24819301 NASCRFWSFLXZDI-INIZCTEOSA-N 464.551 3.686 0 40 JHAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc(I)cc2)CC1 24991953 RGMIOWVFSSLPPS-GOSISDBHSA-N 498.748 3.617 0 40 JHAB CCCCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 26896343 SVXOZZWCAZQVHI-NBOCOGBRSA-N 479.558 3.789 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)CSc2nnc(Nc3cccc(F)c3)s2)c1 27792085 SYINTEHCIAWCHH-UHFFFAOYSA-N 461.544 3.619 0 40 JHAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(CN2CCOCC2)cc1 29072820 KRLDSRISJLPNQG-FQEVSTJZSA-N 479.524 3.657 0 40 JHAB COc1cc(Br)c(OC)c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1 30566793 NUTUJIKDICFJEN-UHFFFAOYSA-N 453.377 3.721 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](O)c3ccc(F)c(F)c3)c2)cc1 31297012 NAUKLOTXROBJGZ-QFIPXVFZSA-N 476.501 3.628 0 40 JHAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 32674388 BSZVIHHTQZVEBD-PGYABGPCSA-N 485.644 3.672 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)S(C)(=O)=O 32676230 DTXYBTIJRSZNKW-UHFFFAOYSA-N 472.588 3.827 0 40 JHAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc(OCC)c(OCC)c3)nnc12 35528267 AQSGQZZNWMAQMB-UHFFFAOYSA-N 497.621 3.952 0 40 JHAB CSc1nn(CN2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c(=S)s1 40149233 WYVNVMICZKZOCN-CABCVRRESA-N 487.717 3.581 0 40 JHAB O=C1C[C@H](c2ccccc2)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)CCN1 40155703 KNXWFLFYKDTWPG-HSZRJFAPSA-N 460.509 3.580 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1 59246161 HYYWNKYFXPXWSH-YPKVGQCMSA-N 482.561 3.641 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C(C)=O)c3)n(Cc3cccs3)c(=O)c21 64817556 XXCDEYJZPQUROI-UHFFFAOYSA-N 481.603 3.965 0 40 JHAB CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C)cc4Br)ncn3n2)cc1 67208945 MNXRWRMLKWPXPL-UHFFFAOYSA-N 466.339 3.830 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 100395396 PSVROQUSGWSVJL-UKRFAEJPSA-N 458.358 3.611 0 40 JHAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 102745967 SQDFRXAXAVGUDF-KJJMTIBFSA-N 455.518 3.889 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)N1CCOCC1 106707887 JCWFQUUUOFANJC-HAHDFKILSA-N 496.585 3.868 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(OC(F)(F)F)c1 139112128 LDTHKSVJCCNZKX-UKRRQHHQSA-N 479.459 3.502 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1F 216187851 KWSCNLXGYPTPNI-UHFFFAOYSA-N 453.845 3.749 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSc1ccc(Cl)cc1 222584806 DHYGUZQUOKMODX-IBGZPJMESA-N 457.017 3.802 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 222592836 ROZLJCXRQNEYMP-BVZFJXPGSA-N 496.585 3.846 0 40 JHAB Cc1ccccc1-c1noc(CNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)n1 222597464 DWXPZZZYFDLKRV-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223121379 KKKOCHWORQTFPX-NRFANRHFSA-N 491.053 3.746 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223709753 UHDWGICNNIEOMC-YADHBBJMSA-N 465.531 3.664 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223720553 GMGORXFRECJJLJ-IBGZPJMESA-N 494.057 3.748 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224229574 QVSFSUSSVDEELT-QHCPKHFHSA-N 486.977 3.633 0 40 JHAB COC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225584588 XAGHFUMABOOGPY-UHFFFAOYSA-N 487.346 3.685 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 226016185 PVOVNUBAWHAUNA-UHFFFAOYSA-N 453.955 3.908 0 40 JHAB COCCOc1cc(CN(C)C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OC 257331525 XTGLMUAGIQIHBK-QGZVFWFLSA-N 467.488 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1OC 260734042 FSILAECVELOFOZ-WBVHZDCISA-N 466.987 3.635 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 260751314 QDLVEUMEXQNONI-XMMPIXPASA-N 487.666 3.655 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl 260926710 JKLGKMWEVUWDGH-CABCVRRESA-N 450.988 3.869 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1 408645858 MXBBJZJSKWDPGZ-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)cc1 408664164 NUJAFTZXWQMZTM-DSJHIJKISA-N 496.563 3.765 0 40 JHAB COc1ccc(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 408664230 OFKQURUXWAOSQG-XXLAOTKRSA-N 488.540 3.664 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 409060125 TUDXCKLZHOWJBO-NRFANRHFSA-N 495.605 3.768 0 40 JHAB CC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC 409130280 HAWRVJNYAJQNBI-MRACZJACSA-N 491.303 3.598 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OC(C)C 409195323 OPEAEEWKYCYVKY-NHDPSOOVSA-N 484.530 3.929 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC(=O)O 409353976 VVLZEIKMYDCSOH-QGMBQPNBSA-N 490.921 3.795 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCN([C@@H](C)c2cccc(F)c2)CC1 591053275 HTYRHRWRALGICI-HTAPYJJXSA-N 473.976 3.998 0 40 JHAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC(C)(C)C)CC2=O 958317831 QVSXTIBQHZVCOA-VXKWHMMOSA-N 455.643 3.863 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccc(F)c(F)c1)CC2 1549166455 DOVPKXHFOMDQMF-QHCPKHFHSA-N 481.543 3.820 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)cc2c1 918397 XWJNTTSIYBFAMW-GOSISDBHSA-N 496.507 3.925 0 40 JHAB COC(=O)[C@H](C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 1282596 VRTXVHZPCPVGLK-ZDUSSCGKSA-N 454.577 3.936 0 40 JHAB CCc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2133255 FXNWWLOBYBKRAG-OYHNWAKOSA-N 492.528 3.739 0 40 JHAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2288530 CBCDJURVLKCZRU-RWTNITNYSA-N 492.597 3.549 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 2344799 HVAZSLOFUBUUJG-QVKFZJNVSA-N 469.465 3.682 0 40 JHAB C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NC1CCCC1 3373808 BVPVBMYVDYSRTP-MRXNPFEDSA-N 451.596 3.800 0 40 JHAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCc2ccccc2C1 6144229 SOGLZKITURCYTA-KRWDZBQOSA-N 482.533 3.757 0 40 JHAB O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)Nc1ccc(S(=O)(=O)NC2CC2)cc1 8685882 YYSCOPPXOJOVIG-UHFFFAOYSA-N 479.587 3.796 0 40 JHAB aggregator O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)CC1 8774314 PWSWNHMRYRZSOK-FNORWQNLSA-N 452.898 3.607 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8896591 WRXBHENTXUURFN-MRXNPFEDSA-N 462.524 3.619 0 40 JHAB O=C(NC(=S)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1)c1ccc2c(c1)OCO2 8902880 CQCZIANJGICDAA-UHFFFAOYSA-N 466.500 3.997 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1 8995092 HGWGIAFPPJASDA-HHHXNRCGSA-N 488.588 3.954 0 40 JHAB CCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1 8997416 QRYVKCPYQGCAIH-UHFFFAOYSA-N 467.595 3.805 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C 9125749 SFXUDFGYNBNCHQ-OAQYLSRUSA-N 464.547 3.505 0 40 JHAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9217972 OHPIVHGDENCTHD-LJQANCHMSA-N 482.587 3.772 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9244920 JASULXZZAWCNCK-UHFFFAOYSA-N 486.663 3.682 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9253843 ZGLYOFPMWAGHBS-UHFFFAOYSA-N 471.535 3.842 0 40 JHAB Cc1ccc(NC(=O)COc2ncnc3sc4c(c23)CCC4)cc1S(=O)(=O)N1CCCCC1 9390403 NVXJBZPLKGVTDV-UHFFFAOYSA-N 486.619 3.681 0 40 JHAB O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 9449571 UDPXYAZVDIQVQP-QGZVFWFLSA-N 491.780 3.982 0 40 JHAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9512437 OAUUOOXUEDLFJM-UHFFFAOYSA-N 498.487 3.808 0 40 JHAB Cc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)NCc1ccccc1 9544999 AXGVPJHXQPAMLW-UHFFFAOYSA-N 488.613 3.991 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)c1 9603286 GMLZENOTNIYYBW-UHFFFAOYSA-N 489.459 3.694 0 40 JHAB COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2)c(C(=O)OC)c1C 9641731 LKUBCYZHSROVKT-UHFFFAOYSA-N 488.543 3.683 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc2ccccc2c1 9819988 OLPDHPVEAWSRPB-UHFFFAOYSA-N 481.357 3.997 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)CC1 10326158 SOXCWIVIQNAFJQ-HXUWFJFHSA-N 491.613 3.798 0 40 JHAB O=S(=O)(N[C@H](CCSc1nc2ncccn2n1)c1ccccc1)c1ccc(Cl)cc1 10425445 HSFGVVAJPXBBHD-GOSISDBHSA-N 459.984 3.980 0 40 JHAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)ccc21 10691425 XXAQALQBHRKOPW-FQEVSTJZSA-N 452.514 3.753 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2cc(C)n(CCc3ccccc3)c2C)cc1S(=O)(=O)N(C)C 10790707 JRPSFOJOHKDZRD-UHFFFAOYSA-N 498.601 3.646 0 40 JHAB C[C@@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11126827 LFWHLWDOLGAEDF-CYBMUJFWSA-N 486.924 3.977 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(-c4ccc(C)cc4C)cs3)C2=O)cc1 11357153 KITRMVRRJYTTRA-XMMPIXPASA-N 464.547 3.841 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2)c1 12292182 FDHKKVHMAFCXPB-JOCHJYFZSA-N 466.559 3.767 0 40 JHAB COC(=O)c1c(N[C@@](NNc2ccccc2)(C(=O)OC)C(F)(F)F)sc2c1CCCC2 12417733 AQDBJUKIZYCWEJ-LJQANCHMSA-N 457.474 3.874 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 12666298 NMPQKYRWEBHPIS-HOTGVXAUSA-N 459.930 3.699 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)[C@@H]2c2cccs2)cc1 12678725 NXDQOIAOFABTHX-IQGLISFBSA-N 490.537 3.908 0 40 JHAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCC3CC3)c2)cc1Cl 12935712 RFDMRBCDBMQZEC-UHFFFAOYSA-N 459.351 3.951 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1 12982211 LWGRHZWTZKUEMW-QHCPKHFHSA-N 499.658 3.767 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cccc2c1=O 13117672 RYYZWEKLVDFJKF-UHFFFAOYSA-N 488.565 3.915 0 40 JHAB CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 13137439 VVPBPWRIIJZFBS-UHFFFAOYSA-N 486.512 3.992 0 40 JHAB CCCn1c(CSc2nc3ccccc3c3nc(C)nn23)nc2cc(S(=O)(=O)N(C)C)ccc21 13229702 PEQQKTINPYBMKG-UHFFFAOYSA-N 495.634 3.888 0 40 JHAB Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1 13505826 GTAAMJISETXDKO-NBGIEHNGSA-N 494.548 3.673 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1 13671274 VUDFWMSBJABHDP-UHFFFAOYSA-N 460.552 3.545 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1 13674659 JWXIHGVUSVHOOV-UHFFFAOYSA-N 487.666 3.827 0 40 JHAB CC(C)[C@@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3ccccc3F)CC2)=NC1=O 13722913 XVQSCTLWRUOBCW-HHHXNRCGSA-N 473.552 3.627 0 40 JHAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 13856734 OZRQLFRRVMVYIE-XLIONFOSSA-N 450.535 3.600 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)c2C)no1 13985717 AGQQJBONTKJBCL-QFIPXVFZSA-N 485.338 3.803 0 40 JHAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14022216 CPOZXPPKADFNTP-UHFFFAOYSA-N 494.548 3.747 0 40 JHAB CCNC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2C)c1 14095419 NKYUWIXQXZHRHK-UHFFFAOYSA-N 474.384 3.725 0 40 JHAB COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 14291872 KLLUBIYBYZEADF-UHFFFAOYSA-N 479.769 3.929 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)c(C)c1 15019279 CBAHBCGZRRPVMR-QGZVFWFLSA-N 465.579 3.958 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2N2CCCCC2)ccc1Br 15309291 NULJCHSAPNHLHS-UHFFFAOYSA-N 466.401 3.942 0 40 JHAB Cc1cc(C(=O)COC(=O)CCNC(=O)CCC(=O)c2ccccc2)c(C)n1Cc1ccco1 16699060 HVADJUJEMTYNKT-UHFFFAOYSA-N 464.518 3.642 0 40 JHAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccccc1C(F)(F)F)NCc1ccc(F)cc1 17170962 UUGTYYTYJMRJDY-UHFFFAOYSA-N 496.486 3.581 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 19677860 ANHXXPVUNJULQV-UHFFFAOYSA-N 472.383 3.777 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1 19867795 KWNDTECQLFGLHR-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB CCN(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930346 YOUVOTSRFMYMEY-UHFFFAOYSA-N 477.366 3.669 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19973329 JHDUXPQYADALKE-XMMPIXPASA-N 487.608 3.580 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 20107839 GFONDCKLCDLLJA-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(C(F)(F)F)c1 20110168 XHCCOKWLUZYRCC-UHFFFAOYSA-N 489.903 3.890 0 40 JHAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O 20121266 YXRSVQGMZRIIJG-OAQYLSRUSA-N 479.610 3.664 0 40 JHAB COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 20235666 NREHGQYVPGJPCP-UHFFFAOYSA-N 493.629 3.543 0 40 JHAB COc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1OC 20610152 QPEGLQNCUNZLHA-UHFFFAOYSA-N 474.561 3.852 0 40 JHAB biogenic CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c1nc1ccccc12 20675393 UVYZFAKDOYLSQY-FCHUYYIVSA-N 451.523 3.969 0 40 JHAB C[C@H](NC(=O)c1cnccc1C(=O)NCc1ccccc1Cl)C(=O)NCc1ccccc1Cl 20745251 ZNTHXJWBDURSNN-HNNXBMFYSA-N 485.371 3.753 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5cccc(Cl)c5)CC4)nc3s2)c1 21884560 JGDSRNKZTNHVDK-UHFFFAOYSA-N 465.966 3.742 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Cn1c(S)nnc1-c1cccs1 21914686 NJGKIBGHVVNVIW-UHFFFAOYSA-N 456.380 3.699 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 22429090 NTZUOCONCXITEQ-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB COc1ccc(OC)c(CN2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)c1 22799604 BVSNNCLLHJPGFH-UHFFFAOYSA-N 476.602 3.987 0 40 JHAB CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 22997597 QWPDCMVKBBRBLY-UHFFFAOYSA-N 467.591 3.999 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3nc(C)sc3c2)c1 23120644 RRLJYGCBZDNWCB-UHFFFAOYSA-N 488.635 3.724 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)C2)cc1 23730905 ZPZZCMCFKBOAAA-OAQYLSRUSA-N 496.633 3.557 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccs1 23883414 YPWATJNUIQGICB-DEZWEULXSA-N 459.615 3.947 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(I)c1 24986407 XJCBDRHCIPIUCI-UHFFFAOYSA-N 469.304 3.692 0 40 JHAB CCOc1ccc(NC(=O)CN(C)CC2CCCCC2)cc1S(=O)(=O)N1CCCCC1 25047193 XOJZSVGRSQUYRR-UHFFFAOYSA-N 451.633 3.711 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 30871939 VLNAMYHNAMPTAH-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)c(C)c3)c2=O)cc1 35396791 CBLZIBQVDFDQEG-UHFFFAOYSA-N 454.548 3.562 0 40 JHAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5ccccc5O)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C(=O)N1c1ccccc1 36626584 RVEAPPBFAIJQKQ-ADMMUBJESA-N 476.579 3.820 0 40 JHAB C[C@@H](Sc1nnc(SCC(N)=O)s1)C(=O)N(Cc1ccccc1)Cc1ccccc1 36663321 PPEJKHWZQLGWTL-OAHLLOKOSA-N 458.634 3.825 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(OC)cc1Cl 44900116 DYAFNNXJBKPCDU-SFHVURJKSA-N 481.014 3.970 0 40 JHAB CCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)Nc1cccc(N2CCCC2)c1 58194928 FYXIAIVZQMJDHX-QPPBQGQZSA-N 483.657 3.828 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)o1)N1CCc2[nH]c3c(Br)cccc3c2C1 62587309 MUMBFMXJTSUPCL-UHFFFAOYSA-N 492.395 3.897 0 40 JHAB C[C@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@@H](Cc1ccccc1)CN1CCCCC1 65626730 NHBODSOCYKHPEK-WMZOPIPTSA-N 478.456 3.842 0 40 JHAB COCCn1cc(C(=O)NC2CCN(Cc3ccc(OC)c(OC)c3)CC2)c2ccccc21 79464400 WMGWGYSYQWSROD-UHFFFAOYSA-N 451.567 3.699 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@@H](C)[C@@H]24)cc1 100785537 RWISOSJGNMQOPH-LGXDKMEGSA-N 460.530 3.842 0 40 JHAB CCSc1nnc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)s1 113628829 WUBVTWZSSCIBOB-GJZGRUSLSA-N 460.606 3.837 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)ccc21 222700930 QCPOQHWNFZPZAQ-UHFFFAOYSA-N 460.943 3.510 0 40 JHAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC(C)(C)C)c1 222738839 GCGWPLXEJMCSRU-LJQANCHMSA-N 463.578 3.703 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(F)c(F)c1 223126904 JKMRJQOBBNIARA-UHFFFAOYSA-N 458.899 3.541 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c1 223250553 OIRJYISIYOHGGY-XZOQPEGZSA-N 463.607 3.583 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224669484 QHVMGROWGMMKAO-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)cc1OC 224734578 PSTGEKPVOGPVDH-UHFFFAOYSA-N 460.596 3.980 0 40 JHAB COc1cc(CNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1OC(C)C 224799146 WVKVGXZKHHIMAW-UHFFFAOYSA-N 470.538 3.623 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 225038376 LQNHKLLLUWWPGG-LSDHHAIUSA-N 454.976 3.698 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225148997 DZLCFLSURIZZRN-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1 225270066 HBWVWDPDMSSVJQ-UHFFFAOYSA-N 462.568 3.837 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](C)COc1ccc(C)c(C)c1 225763251 CSRJATDYDJZMRQ-HXUWFJFHSA-N 474.623 3.613 0 40 JHAB C[C@@]1(C(=O)Nc2ccc(OC3CSC3)cc2)CCN(c2ccc(Cl)cc2)S1(=O)=O 225946771 XVXFBUQUFZVYHF-FQEVSTJZSA-N 452.985 3.772 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)cc1OC 226074278 NNYOPLUGHJFXBW-UHFFFAOYSA-N 468.575 3.574 0 40 JHAB CC(=O)N[C@@]12CN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257231984 GIXNWGOWQIUDFF-JRFVFWCSSA-N 474.527 3.527 0 40 JHAB O=C(C[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257245924 IRRJFPMWJLLOSK-AVRDEDQJSA-N 460.933 3.638 0 40 JHAB O=C(CCCn1cccn1)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257249522 JITCLLCJKLKRKP-UHFFFAOYSA-N 452.599 3.754 0 40 JHAB Cc1n[nH]c(C)c1NC(=O)CN1CCC2(CC1)C[C@H](Cc1cccc(F)c1)N(CC(C)C)C2=O 257339888 ZDOXYDVYFKQGFD-QFIPXVFZSA-N 469.605 3.686 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260741018 NIAHWTYBWQVHAW-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 260845658 VPWUVUFYUZPDRD-WMZOPIPTSA-N 481.014 3.776 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261028017 WTCAUWGZMXOEGZ-SJORKVTESA-N 498.020 3.577 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1 408591433 MGSIQNAQVXJMMN-SFHVURJKSA-N 460.596 3.732 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 408611705 QVMSZJODMQQERT-UHFFFAOYSA-N 469.538 3.922 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)cc1 408615567 QTMHDYFMEWEVON-GOSISDBHSA-N 461.493 3.756 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@@H]2C1 408643283 RAIQXEGHWGYSJA-NNYHOXTNSA-N 460.530 3.566 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc2ccccc12 408660408 LFNRTMLDHIFWHZ-RHAFEOJASA-N 494.547 3.740 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@@H]21 408671664 ZUECAFZRHCUGIO-XWRIVVANSA-N 452.894 3.837 0 40 JHAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 409232780 PTRDTQRPJNJPIJ-UHFFFAOYSA-N 454.548 3.754 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1OC 409315129 NKFULGNBHNDEAH-UHFFFAOYSA-N 477.764 3.524 0 40 JHAB CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC3(c4ccccc4)CCC3)cn2)CC1 1670276618 TYYNPSANXFWLPC-UHFFFAOYSA-N 452.559 3.735 0 40 JHAB CSCC[C@@H](N)C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(C)C)C2=O)CC1 2037883908 HBIKYXISYMIHGM-JOCHJYFZSA-N 475.699 3.718 0 40 JHAB COc1cccc(OC[C@@H](O)CN(C)Cc2ccc(OCCN3CCC(C)CC3)c(OC)c2)c1 2037924075 QLANKMCBLWCBIM-QHCPKHFHSA-N 472.626 3.686 0 40 JHAB COc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 918861 DJLPKKSYWOCYAL-UHFFFAOYSA-N 470.572 3.998 0 40 JHAB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OC(=O)c1ccccc1I 1100161 YFDZLJBCSYPYHZ-OQLLNIDSSA-N 481.267 3.843 0 40 JHAB COc1ccc(NC(=O)C(C)(C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1 1419063 WRMHRJQWYWUTEJ-UHFFFAOYSA-N 457.534 3.886 0 40 JHAB CCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)[C@H](c3ccc(F)cc3)N12 2181276 SUTHFLPOOADOJN-FQEVSTJZSA-N 450.470 3.691 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ncnc2c1cnn2-c1ccccc1 3545684 PWBRSSICGSPHLH-UHFFFAOYSA-N 466.954 3.658 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 6551185 QDUYLHNIRHUNOG-VWLOTQADSA-N 489.532 3.690 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CCCN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 8717891 VRVIOMPOWZFPOX-AWEZNQCLSA-N 450.564 3.690 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 8753428 ONSYFUVIVPCDHQ-UHFFFAOYSA-N 492.903 3.570 0 40 JHAB COc1ccc(CC(=O)N(c2cc(Cl)c(OC)c(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 8916454 LSIGZCFQUZZCMP-AWEZNQCLSA-N 458.363 3.773 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9128747 ZWPNTMMFTMDHEP-UHFFFAOYSA-N 484.961 3.565 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3C)CC2=O)cc1 9234694 IKYYCJGAURFAOG-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB CN(CC(=O)Nc1nc(SCc2ccccc2)ns1)S(=O)(=O)/C=C/c1ccccc1 9253063 NXBIPOAOJIOWFB-OUKQBFOZSA-N 460.606 3.701 0 40 JHAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(OC)c(OC)c2)C1=S 9442337 ABHQMYZXOPYVCX-SFHVURJKSA-N 475.998 3.746 0 40 JHAB O=S(=O)(c1ccc(Sc2ncnc3sc(-c4ccccc4)cc23)nc1)N1CCOCC1 9546625 BAYHWPQBZYZIMT-UHFFFAOYSA-N 470.601 3.925 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC1CCCCCCC1 9562384 SEKCUJAKUOCILO-UHFFFAOYSA-N 499.615 3.685 0 40 JHAB O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O)NCc1ccc(F)cc1 9616197 DKXZKKXSUUAQFK-UHFFFAOYSA-N 463.484 3.586 0 40 JHAB CCn1c(C)cc(C2=NN=C(Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)SC2)c1C 9642494 ROTYBXKPOUAGNY-UHFFFAOYSA-N 496.058 3.718 0 40 JHAB CCc1cc2c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)ncnc2s1 9661961 GTXPBOWVTOVHMR-UHFFFAOYSA-N 471.029 3.888 0 40 JHAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 9713523 YLUSKXPSDAYUHY-CRICUBBOSA-N 462.575 3.778 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)ccc21 9781940 ZBZXZGJWJIFMRP-QFIPXVFZSA-N 456.564 3.673 0 40 JHAB C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9792289 XUBCIGMZTCBUAB-IBGZPJMESA-N 466.559 3.781 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2c(c1)OCCO2 9865256 RENCYEHSGATTOX-GOSISDBHSA-N 480.586 3.889 0 40 JHAB Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2CC(=O)N1C[C@@H](C)C[C@H](C)C1 9937393 BVJVWCJUMIPJIR-KBPBESRZSA-N 459.999 3.989 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2)c1 9974308 ODMFBOCDIZFKCC-YADHBBJMSA-N 461.470 3.778 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 10186568 HAUNPCUCWNZUDL-UHFFFAOYSA-N 483.933 3.920 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 10969476 OFJIGMMVAGJUKV-CYBMUJFWSA-N 493.507 3.972 0 40 JHAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 11865618 ZKIUZXSOQMYIAW-XMMPIXPASA-N 498.491 3.838 0 40 JHAB biogenic CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CC[C@H](C)C2 12064238 JGSZPJNUEMQGON-HNNXBMFYSA-N 475.636 3.659 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12685582 ZOKBEWGJRRKCCQ-QFIPXVFZSA-N 488.581 3.751 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3csc(-c4ccc(OC)cc4)n3)CC2)c1C 12742249 RJIPGRPBQTXLQM-UHFFFAOYSA-N 468.579 3.508 0 40 JHAB CCc1ccccc1NC(=O)CNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12793786 ZWYQFPTWILAYCS-UHFFFAOYSA-N 472.383 3.619 0 40 JHAB Cc1ccc(C(=O)c2c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc3c2CCCC3)cc1 12796690 TXYKPUIAJREVCL-UHFFFAOYSA-N 465.575 3.969 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccccc1OC(F)(F)F 12948599 RKKAHRPILCUOJT-UHFFFAOYSA-N 451.470 3.942 0 40 JHAB O=C(Nc1ccnn1Cc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 12992717 ZRRDUTTYBIXYEA-UHFFFAOYSA-N 492.523 3.990 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O 13037156 XHAVKLRRCPYCJD-UHFFFAOYSA-N 495.992 3.957 0 40 JHAB COc1ccc2nc(N(Cc3ccccc3)C(=O)CCN3C(=O)NC(C)(C)C3=O)sc2c1 13109745 KHJLRCOQIBJSPS-UHFFFAOYSA-N 452.536 3.559 0 40 JHAB Cc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccccc1 13120871 UMTUVNVDRXKQFF-QGZVFWFLSA-N 485.635 3.539 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCC1CCCCC1 13149434 STYRVURCZFVOOS-UHFFFAOYSA-N 471.019 3.758 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 13497479 VDPPSTDOEVRJNC-XMMPIXPASA-N 479.487 3.565 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1 13692457 IRCXOMVCPUAIGW-UHFFFAOYSA-N 494.544 3.617 0 40 JHAB CCn1c(SCC(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)nnc1-c1ccco1 14238918 CFBBTTYVIGNONJ-UHFFFAOYSA-N 476.002 3.527 0 40 JHAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccc(Br)cc1 14273758 VFDSRORRYFGNFN-UHFFFAOYSA-N 494.283 3.982 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16012002 NZUUMSPNDGSIAF-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N32)cc(OC)c1OC 16031243 DAUYORSVVJDBJV-CJFMBICVSA-N 477.561 3.535 0 40 JHAB biogenic O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 17702387 IBFVBMLVDYEPED-NRFANRHFSA-N 457.527 3.786 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccco4)[C@@H]3C2=O)c1 18203086 CSJAVUDXEOWLEA-KEZOAJOQSA-N 470.481 3.695 0 40 JHAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCc3ccccc3C2)cc1 19211221 UCIUHHDYSWQVAD-DEOSSOPVSA-N 477.565 3.700 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2F)N1CCCN1CCOCC1 19882120 VRKKUDQUEKELAM-NRFANRHFSA-N 456.901 3.853 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N1c2ccccc2C[C@H]1C 22055966 BQPXRLGVMFDACS-UXHICEINSA-N 492.645 3.577 0 40 JHAB COc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1C)S(=O)(=O)c1ccccc1 22429670 PBFYTTPKMYCURX-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1 22698937 JDYJIEHORCZYQJ-UHFFFAOYSA-N 480.572 3.863 0 40 JHAB COc1cc(C(=O)N(CCN2CCOCC2)c2nc3cc(C)cc(C)c3s2)cc(OC)c1OC 22998610 XPYKUQDWJNZMNJ-UHFFFAOYSA-N 485.606 3.918 0 40 JHAB COc1ccc(CC(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cc1F 23990051 BECMOMWSIWZJNV-UHFFFAOYSA-N 498.605 3.748 0 40 JHAB CCCn1c(SCCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(Cl)ccc21 24833905 REZDIWCLTQQLEZ-UHFFFAOYSA-N 452.989 3.868 0 40 JHAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]n2)c1 27664288 SQONPAFOJOWXTQ-UHFFFAOYSA-N 492.561 3.859 0 40 JHAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 29693065 KVPFHXZXLVIEGV-UHFFFAOYSA-N 464.374 3.997 0 40 JHAB O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(F)cc1 32125302 CKIUKLYVYBKPGA-UHFFFAOYSA-N 462.550 3.915 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCOCC4)sc32)c(C)c1 32615639 ZFOGMFSCYDERQE-UHFFFAOYSA-N 495.630 3.982 0 40 JHAB Cc1ccc(F)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O 32777623 VAMAPLDIBYQFDZ-UHFFFAOYSA-N 456.543 3.621 0 40 JHAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc(CNC(N)=O)cc2)cs1 32986318 BVYRENHISPXDGB-UHFFFAOYSA-N 452.536 3.970 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)o1 35419937 WIAXKQPTNZPLBW-SXGWCWSVSA-N 470.821 3.771 0 40 JHAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1 38487414 CAMFTIGZAGEJEG-UHFFFAOYSA-N 471.604 3.828 0 40 JHAB COc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(F)cc5)c(=O)[nH]c4c3)n2)cc1OC 38487739 UWKFVFDPJHVNIQ-UHFFFAOYSA-N 474.448 3.611 0 40 JHAB O=C(Nc1nc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)c1cnccn1 38740012 IDXIPLJCIUIUDT-UHFFFAOYSA-N 498.612 3.662 0 40 JHAB CCN(CC)Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)c1 40087264 QPIQUQJXWBPQLD-UHFFFAOYSA-N 468.417 3.598 0 40 JHAB COc1cccc(Sc2ccc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)nn2)c1 44165910 GFZJYSXWHRCWMO-UHFFFAOYSA-N 490.633 3.597 0 40 JHAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O 44792342 QDOFISJQPULKIV-UHFFFAOYSA-N 489.347 3.981 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1Cl 44871994 YODUFSSEJHXOSW-UHFFFAOYSA-N 494.057 3.807 0 40 JHAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 56896460 MUFNVDXLQGAPOQ-QHCPKHFHSA-N 474.989 3.716 0 40 JHAB CN(C(=O)CSc1ccccc1C(=O)NCCC(=O)Nc1cccnc1)C1CCCCC1 58245311 XTAMYDKSRAJQNG-UHFFFAOYSA-N 454.596 3.723 0 40 JHAB Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCC[C@H](c3nnc(-c4ccccc4F)s3)C1)CS2 77197928 GRGSJFJNSGIXCH-JKSUJKDBSA-N 485.610 3.961 0 40 JHAB COc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl 101275402 NWSSPDRBWIANIH-CFCYJTQZSA-N 473.913 3.583 0 40 JHAB O=C1C[C@H](N2CCN(Cc3ccc(Br)s3)CC2)C(=O)N1c1ccc(Cl)cc1 101490545 KZYRUVRAAUKHAI-INIZCTEOSA-N 468.804 3.614 0 40 JHAB O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 101943510 BEIMPRFIOSBXAZ-IJEWVQPXSA-N 473.373 3.995 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222498023 SKOCSJVRJXATBJ-QFIPXVFZSA-N 494.057 3.601 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccccc1C(C)C)S(C)(=O)=O 223823850 LSRUKHBSJYMRNT-UHFFFAOYSA-N 462.612 3.950 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 223921904 AGDLUMOZOBVGKY-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 223967966 ALXYJNDXUSRRBT-QGZVFWFLSA-N 464.544 3.536 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1 224061058 UJJROKSBZPEJOY-OAHLLOKOSA-N 458.631 3.622 0 40 JHAB O=C(NCCOc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 224195916 FDJYGUQTKCSBEV-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB O=C(NCCOCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224207230 YDVWPXBYXGHNPS-LJQANCHMSA-N 485.433 3.868 0 40 JHAB C[C@H](SCc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224356177 CQGDMPXIAKHMSP-IBGZPJMESA-N 462.637 3.678 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(F)cc1 224671255 DVXPROIPHQYBPN-UHFFFAOYSA-N 461.603 3.674 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1OC 225648869 KOYUBERUECIMRD-VWLOTQADSA-N 468.575 3.539 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 225831482 MGPQZXYAYHVFSC-UHFFFAOYSA-N 487.346 3.685 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3nc2O)N2CCC[C@H](C)C2)cc1 253499990 KVSSSNVVAGMSOO-BXKMTCNYSA-N 474.565 3.814 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500435 OBUCIUYJJGOEGB-OFNKIYASSA-N 478.553 3.709 0 40 JHAB Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)n1 257210566 BVEPHDFEFIBNOT-REWPJTCUSA-N 473.017 3.852 0 40 JHAB Cc1ccnn1CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257278914 OEDVMELTQYUVPU-CHQQOIJLSA-N 467.566 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccccc3OC)Oc3ccc(C)cc32)cc1 260793417 JFESAHDAJARADC-IQGLISFBSA-N 496.585 3.846 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260890375 CTIULEUISRGGOU-KKSFZXQISA-N 476.570 3.654 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 408613311 WGMPHKXTNGYNLW-OAHLLOKOSA-N 451.976 3.615 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)cc1 408665168 VCJZRULSZXFIOU-UHFFFAOYSA-N 453.278 3.681 0 40 JHAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409057139 IUXNOHFELOGZBF-PUOSSFLQSA-O 472.565 3.843 0 40 JHAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409143801 IBOVFZVZXKCCOR-RCCKNPSSSA-N 467.547 3.597 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1C 931914 QGAJJKVAGXKGEY-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnnn1C[C@H]1CCCO1 1224968 BJVLHQYCDIPNCW-BWKNWUBXSA-N 472.593 3.922 0 40 JHAB Cn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3F)c2)nnc1-c1ccncc1 1338837 AUKBTBVPSDSRNZ-UHFFFAOYSA-N 462.510 3.999 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccccc1F)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1376226 FUASMFGPLPZMKN-AREMUKBSSA-N 498.518 3.645 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1441186 IVBKTJZBUGUBGK-NRFANRHFSA-N 473.485 3.790 0 40 JHAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 2096249 XRMKXYCDYOYMIB-RPLLCQBOSA-N 479.536 3.840 0 40 JHAB biogenic O=C(N[C@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3250959 SHJOLEQXRXTFMG-IBGZPJMESA-N 469.390 3.822 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 3409734 CTJFCJZAWXRHQH-UHFFFAOYSA-N 471.362 3.804 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccccc2Cl)cc1 3504518 YRUKQHIMNLJWSN-UHFFFAOYSA-N 478.014 3.892 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1OC 3991869 YASSJCNUDCSHQF-UHFFFAOYSA-N 476.576 3.922 0 40 JHAB COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1 6904770 OASQLIMNSSDJFH-UHFFFAOYSA-N 468.539 3.736 0 40 JHAB C[C@@H](OC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)C(=O)c1ccccc1 8396841 JMWXJCZXCPRGLF-ZPADEACNSA-N 465.505 3.693 0 40 JHAB O=C(c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1)N1CCc2ccccc21 8725679 WTAJDPXODYBXHQ-UHFFFAOYSA-N 450.516 3.852 0 40 JHAB C[C@H](NCc1ccccc1CN1CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8750001 SFTNJSGBTURWRS-NRFANRHFSA-N 484.666 3.574 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F)c1ccc(F)cc1 8810897 FKXJDYAKDNTBAY-UHFFFAOYSA-N 475.492 3.867 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1 8854203 QHDXKBLEFREZDA-XOYGFPHKSA-N 457.555 3.588 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NCCCCCCNS(=O)(=O)c2cc(C)ccc2C)c1 8870286 JYNDHKFZAUCKQX-UHFFFAOYSA-N 452.642 3.737 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2 8979804 IYHDLDWLFSOKDT-MRXNPFEDSA-N 494.548 3.642 0 40 JHAB O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9057867 KPQCNYVBPMZWPX-UHFFFAOYSA-N 485.587 3.524 0 40 JHAB CCCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1OC 9184754 BUYGNDODOXAUFQ-DEOSSOPVSA-N 451.523 3.816 0 40 JHAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCCCC3)n1-c1sc3c(c1-2)[C@H](C)CCC3 9233211 FXNAOYYBYKZJKU-GFCCVEGCSA-N 455.613 3.743 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2OC)cc1Br 9237823 OZHCGWVPSMHUGQ-MSOLQXFVSA-N 490.383 3.764 0 40 JHAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9284283 UTUUVXWOVLVIKF-UHFFFAOYSA-N 487.987 3.937 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(OC)cc3)C2)cc1 9349064 JKTLVRNIVUYKOV-XMMPIXPASA-N 499.614 3.997 0 40 JHAB O=C(c1cn2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 9378211 XMJZMMAMYPZAOM-UHFFFAOYSA-N 452.580 3.529 0 40 JHAB COc1ccc(Cn2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3nccnc3c2=O)cc1 9405176 VFSDPNUYJRNQDG-UHFFFAOYSA-N 461.547 3.591 0 40 JHAB CCn1c(CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21 9467663 OSOSGBIZBQETBH-LJQANCHMSA-N 483.619 3.610 0 40 JHAB CN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2)CC1 9469480 VIHLXAAJUNXUMY-UHFFFAOYSA-N 492.645 3.631 0 40 JHAB O=C(COc1ccc(F)cc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9478004 UTXICIDPTJCWMY-UHFFFAOYSA-N 472.494 3.805 0 40 JHAB Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCCC1 9715309 LFVHHQZMBIQTIV-UHFFFAOYSA-N 455.580 3.939 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C(=O)NC)cc1 9722652 JMEGPNLNBSUJNY-UHFFFAOYSA-N 457.577 3.571 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccccc1C(=O)NC[C@H]1CCCO1 9780454 SYHFDZMWTNKXBX-IAGOWNOFSA-N 452.580 3.837 0 40 JHAB Cc1nnc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1 9781461 HWCCDDDUKHMZTP-KRWDZBQOSA-N 462.579 3.552 0 40 JHAB CCn1c(SCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)nnc1-c1ccco1 9948900 VETBLFACXJUKCJ-UHFFFAOYSA-N 450.568 3.828 0 40 JHAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2C)c1 10060021 DUMKMELCYNUEOZ-UHFFFAOYSA-N 454.504 3.843 0 40 JHAB CCn1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)nc2ccccc21 10651952 VGBCDODMTLEEIZ-UHFFFAOYSA-N 464.503 3.838 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@]1(C(=O)Nc3c(C(F)(F)F)cccc31)N1CCC[C@H]21 12375016 JACTYZJSKFLAHC-WBYLCXCBSA-N 475.854 3.790 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12477941 TWXYWJUYEKLITB-QFIPXVFZSA-N 494.527 3.658 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)c2)cc1 12507836 UTMRAHCQYTWUOT-FQEVSTJZSA-N 452.532 3.708 0 40 JHAB COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 12560579 YJKYRFSWHAMJFG-UHFFFAOYSA-N 454.504 3.910 0 40 JHAB COc1ccc(-c2nc(CN3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)CC3)cs2)cc1 12780478 MNSJLRVAEFIPOM-IBGZPJMESA-N 494.617 3.778 0 40 JHAB O=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12790219 QRSCXRHFFZWJTI-UHFFFAOYSA-N 479.396 3.879 0 40 JHAB CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2Cl)sc2c1CCS(=O)(=O)C2 12791853 FKCPSTWIEGZETP-UHFFFAOYSA-N 462.376 3.884 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1 12815444 LTXDGXNNJNRITB-UHFFFAOYSA-N 470.572 3.924 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCCCC4)CCCCC3)CC2)cc1 12891999 NMJINYIYXWEZHK-UHFFFAOYSA-N 489.682 3.595 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 12993957 WEIUCCQVEMXQDU-OAQYLSRUSA-N 464.534 3.738 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 13031142 WVAIDTIKAVOABQ-KRWDZBQOSA-N 475.998 3.896 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1)c1cccc(Cl)c1Cl 13678111 ACXYFHGRSDKSIP-MRXNPFEDSA-N 457.379 3.868 0 40 JHAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 14093944 USEOFCLEQOFLLA-UHFFFAOYSA-N 496.416 3.657 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1F 14198616 CPOPVMJKHGJFQY-LLVKDONJSA-N 458.305 3.566 0 40 JHAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1OC 14229010 ALPUPWVUMAZVSB-UHFFFAOYSA-N 473.378 3.547 0 40 JHAB CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14750726 QZBUMAQTJWTAJJ-AWEZNQCLSA-N 452.001 3.611 0 40 JHAB Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)ccc1Br 15583320 ARFCTFWLXKDTGO-UHFFFAOYSA-N 473.776 3.684 0 40 JHAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 16694946 VLFVJLRXNBGNGB-UHFFFAOYSA-N 486.406 3.940 0 40 JHAB NC(=O)C1CCN(c2ccc3cccc(OCC(=O)Nc4ccc(Br)cc4)c3n2)CC1 17170545 LGJZEHKPCSWKKE-UHFFFAOYSA-N 483.366 3.717 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19236417 VUMYCKDXEUQECK-AREMUKBSSA-N 483.620 3.845 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C)CC2)cc1Cl 22248121 DPSZEZDBBNYYAM-OAQYLSRUSA-N 465.015 3.887 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@H](C)c1ccc(OC)cc1 22249084 BLJOBWJSORXFSG-OAHLLOKOSA-N 454.976 3.635 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)[nH]c(=O)c2c1C 23635767 VCQFSEKASXAKBJ-YPMHNXCESA-N 470.576 3.764 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(OC)cc3OC)ccc2OC)cc1 24990908 YKINKIKYODGRLD-UHFFFAOYSA-N 486.546 3.703 0 40 JHAB O=c1c(C(F)(F)F)cc(-c2ccccc2)nn1CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 26232717 DDHVDRJFJKRYAA-IBGZPJMESA-N 477.508 3.576 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 27016430 YLDKIYPIUTXDAX-JOCHJYFZSA-N 457.486 3.860 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)Nc1cc2c(cc1Cl)OCCCO2 32856055 AVHJZGXCBWKZGB-XMMPIXPASA-N 469.925 3.614 0 40 JHAB CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 34764978 QFXRYOZGJLVIGH-UHFFFAOYSA-N 455.605 3.507 0 40 JHAB COc1cccc(CNC(=O)c2nc(-c3ccccc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)c1 35682951 XOXIUNKPVOXNOD-HXUWFJFHSA-N 490.585 3.705 0 40 JHAB CCOC(=O)C1=C(CN2CCn3cccc3[C@@H]2c2ccccc2)NC(=O)N[C@H]1c1ccccc1 36390021 XRDLBAWOJCYCPZ-DQEYMECFSA-N 456.546 3.764 0 40 JHAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4C)ccc32)c1-c1ccc(Cl)cc1 40396205 PFERKELORYDIRW-UHFFFAOYSA-N 474.908 3.598 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1OC 44884104 DJURHSPPWHQZAY-UHFFFAOYSA-N 481.014 3.558 0 40 JHAB O=C(NCc1ccccn1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421093 ZHODJYYXZDOTPM-UHFFFAOYSA-N 463.538 3.719 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)C1=O 49622836 KTJLSUVYKBDBBH-IPABLOIBSA-N 493.633 3.888 0 40 JHAB O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57312054 OQSMWYDQGDLCPE-UHFFFAOYSA-N 460.603 3.901 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 57316298 XKVUHBWOKUGJDX-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415075 XAZFVNRNYGKSKD-QHCPKHFHSA-N 468.985 3.560 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)c(OC)c1 71327031 GCYSBWWTRQEQIL-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB COCCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100873020 UVRDDAWWPVFNFC-BZZOAKBMSA-N 483.571 3.530 0 40 JHAB CCn1c(COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 101750962 JQMXEKKPKGRQFM-SNTCSEMISA-N 480.030 3.928 0 40 JHAB CC(C)C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102020643 GHQOTVAHGVSQHV-LVCYWYKZSA-N 493.526 3.846 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 223166895 XMXLOMPZXPIYRC-SJLPKXTDSA-N 481.014 3.776 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223287205 WFGYZDGYAOIMBY-QFIPXVFZSA-N 491.629 3.622 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 223587345 LYAMKHGESKUMHE-MRXNPFEDSA-N 480.346 3.532 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1C(=O)N1CCC(C)CC1 224151298 RVFXZDVWJYSRNM-UHFFFAOYSA-N 481.014 3.886 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)c(OC)c1 224717709 ZAFIOVAPOFBYBE-OAHLLOKOSA-N 496.998 3.891 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225472770 AZZGMGMLAZSGEE-OAQYLSRUSA-N 458.580 3.515 0 40 JHAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(C/C=C/c2ccccc2)CC1 225731640 FSCXMANKCQEODU-QPJJXVBHSA-N 466.379 3.622 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc1 226085722 YYVFPHURVSSTCQ-UHFFFAOYSA-N 455.374 3.772 0 40 JHAB Cc1nc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)co1 257283502 OYPPFPKJCIORMQ-RUZDIDTESA-N 475.033 3.770 0 40 JHAB COc1ccc(C2(C(=O)N3CCN(C)C[C@@H](Cc4cnc5ccccc5c4)C3)CCOCC2)cc1 257337516 YTCJVXHTGQWXDM-HSZRJFAPSA-N 473.617 3.925 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260969471 MFWDKFIBSIYVQW-YADHBBJMSA-N 487.666 3.873 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408584853 VYHYETXXJOCNPA-KRWDZBQOSA-N 479.440 3.987 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)CC1=O 408642349 OEIDNCPCNJOWAZ-IOHSOXBYSA-N 470.525 3.513 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408656284 NDLZLVQCCWEGHA-KRWDZBQOSA-N 485.968 3.621 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408671714 ZZUZFUZKWXCWAU-ZYNNUQKQSA-N 464.905 3.755 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 408700960 PAZDMILJEJOODL-XMMPIXPASA-N 499.677 3.564 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)C1 408701528 ZHYWWFBBTJIUKP-IBGZPJMESA-N 473.595 3.816 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc(C(C)=O)c3)[C@@H]21 604418815 HNFKELXQNXXNPK-RUZDIDTESA-N 485.496 3.660 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2nnc(O)c3ccccc23)CC1 613897526 UMMRVUALQVSVLC-AWEZNQCLSA-N 498.465 3.923 0 40 JHAB O=C([C@@H]1C[C@H]1c1ccc(Cl)cc1)N1CC[C@H]2C[C@@H](CN3CCC4(CCOCC4)C3)O[C@H]2C1 2056225790 BVXNBMBHRUYLFG-RLQAPTBRSA-N 459.030 3.952 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 827730 QYEREAZWSXXZIA-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 880030 JJBXIGVNRUSEDG-UHFFFAOYSA-N 484.597 3.597 0 40 JHAB COc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2cc1OC 918752 ZEPGSKNTMXOLKS-UHFFFAOYSA-N 479.558 3.640 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)cc1 1785931 OLGNKBDIFHXDHH-UHFFFAOYSA-N 494.504 3.885 0 40 JHAB CCOC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3 2409234 HYAQYSSQHHDXGG-UHFFFAOYSA-N 492.022 3.751 0 40 JHAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2cccc(Br)c2)C1=O 3295756 ULMJKZNUMWCZHJ-LJQANCHMSA-N 455.255 3.897 0 40 JHAB CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)C1 3303157 YKMVZDZCTJWBJN-QFQXNSOFSA-N 484.618 3.749 0 40 JHAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)s1 3310025 IODHKTBAWALLID-UHFFFAOYSA-N 457.581 3.568 0 40 JHAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4C)cc3)nc2s1 8607130 RGOVIQWAPWSERY-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8614321 VGYFEELGBZWHEO-LJQANCHMSA-N 469.559 3.720 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 8686975 ZGFVLEYILYCBJG-RDGATRHJSA-N 491.613 3.543 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)c2csc(N3CCCCC3)n2)nnc1N1CCOCC1 8725966 PZYOQUXJTDVHFH-UHFFFAOYSA-N 484.651 3.834 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4C)cc3)CC2)c1 8903463 QCWRHHASCJFNHU-UHFFFAOYSA-N 489.572 3.992 0 40 JHAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccn1 8921226 ODWYMWBISHJIHH-HSZRJFAPSA-N 451.320 3.894 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccc(F)cc2)c1 8995214 GULNSOJLCBFMJA-UHFFFAOYSA-N 462.525 3.640 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 9033950 LWACPERYZWUOFB-VBKZILBWSA-N 465.289 3.809 0 40 JHAB biogenic COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)c1 9159664 HQNTVYPQNLVIIZ-NRFANRHFSA-N 492.532 3.510 0 40 JHAB CCn1c(SCC(=O)NCc2c(F)cccc2Cl)nnc1-c1ccc2c(c1)OCCO2 9193259 KUFGJBOTDHTJMW-UHFFFAOYSA-N 462.934 3.937 0 40 JHAB CCCCn1c(CN2CCC[C@H]2c2ccc(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21 9201037 DRECZTONBBAMNM-NRFANRHFSA-N 472.611 3.838 0 40 JHAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(OC)cc1 9232138 MLVAUSZXCOEHGC-UHFFFAOYSA-N 455.248 3.529 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3nc4ccc(OC)cc4s3)n2C)cc1 9328704 RHFIZFRKVRPTTN-UHFFFAOYSA-N 455.565 3.764 0 40 JHAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1 9351141 UYTISRGBNHCORZ-UHFFFAOYSA-N 454.592 3.995 0 40 JHAB O=C(NCc1ccccc1COc1ccccc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9390195 GOKSBNKXUYPWNI-OAQYLSRUSA-N 458.514 3.706 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9447165 IDDSCOZJQBOPLR-UHFFFAOYSA-N 481.549 3.678 0 40 JHAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9460028 UVCBAVMNQXNHIK-UHFFFAOYSA-N 460.581 3.934 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(C(=O)c2cccs2)CC1 9462797 DBLSVRPMGNMJHZ-UHFFFAOYSA-N 475.636 3.804 0 40 JHAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9499181 RDIUHDZSTJBEHK-QDPGVEIFSA-N 467.525 3.937 0 40 JHAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1 9506838 BCKYCKHMHNXPMZ-UHFFFAOYSA-N 497.448 3.782 0 40 JHAB CCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1 9518946 ZXLDSZBNUWEDGD-UHFFFAOYSA-N 494.393 3.812 0 40 JHAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1 9518961 VHJLXBSFTTYAGA-INIZCTEOSA-N 494.393 3.804 0 40 JHAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl)NCc1ccco1 9540414 QESGLOBTRVFASZ-UHFFFAOYSA-N 488.949 3.548 0 40 JHAB COCCCn1c(C)cc(C(=O)COC(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c1C 9609055 HEHMRZBDOVXNSL-UHFFFAOYSA-N 453.539 3.667 0 40 JHAB CCOc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1OCC(=O)N1CCOCC1 9883436 CZHYFHYPQVYKIH-UHFFFAOYSA-N 482.558 3.803 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2c1CCCC2 11127451 JQLDMSZVFBUNKT-UHFFFAOYSA-N 476.620 3.761 0 40 JHAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)n2)cc1 12111433 MXQSDGPCLVKKKC-GOSISDBHSA-N 492.601 3.642 0 40 JHAB COC(=O)c1c(N[C@](NNc2ccccc2)(C(=O)OC)C(F)(F)F)sc2c1CCCC2 12417735 AQDBJUKIZYCWEJ-IBGZPJMESA-N 457.474 3.874 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487337 DCTIYRKZSZARQS-XMMPIXPASA-N 475.476 3.832 0 40 JHAB COc1ccc(C(=O)NCC(C)(C)N2CCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 12604591 XNFIAWZVXLBXMF-UHFFFAOYSA-N 459.612 3.799 0 40 JHAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12691822 CCQONDKPXVUUHO-UHFFFAOYSA-N 454.523 3.721 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c3ccccc3n2)o1 12727554 IHCAKETZADRUEB-SANMLTNESA-N 483.524 3.928 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2[C@@H]2CCCC[C@@H]2C)c1 12802404 AGBJHKSTJZCVOA-MAUKXSAKSA-N 494.621 3.747 0 40 JHAB O=C(NCC(c1ccccc1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12981980 MTPJTRROHLYAOC-UHFFFAOYSA-N 485.005 3.923 0 40 JHAB COc1ccccc1[C@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 13505509 XAYYWDLUTGXDNP-AREMUKBSSA-N 472.568 3.975 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506693 YXSBONGRHOBJJI-JOCHJYFZSA-N 453.470 3.575 0 40 JHAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@@H]1CCCCN31 13577188 CNNATDUEXDWOKJ-CUNXSJBXSA-N 454.530 3.723 0 40 JHAB COC(=O)c1ccc(OC)c(Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCCS4)c1 13591700 BNUBTHOIAVMJQO-UHFFFAOYSA-N 453.495 3.830 0 40 JHAB O=C(c1ccc(COc2ccc(I)cc2)o1)N1N=CC[C@@]1(O)C(F)(F)F 13960336 SQHAFMXYUZOZHD-OAHLLOKOSA-N 480.180 3.546 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3OC(F)(F)F)cc2)C[C@@H](C)O1 16724516 RBGYPBXGYXCKTG-ZIAGYGMSSA-N 458.458 3.635 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1C 17011307 SMMXFVYSNFHQJD-UHFFFAOYSA-N 462.593 3.974 0 40 JHAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)cc1 18067791 MDFLMIAVBBVGBU-HJOGWXRNSA-N 488.496 3.542 0 40 JHAB Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Br)cc21 18199393 KODGZVBPENGFDK-UHFFFAOYSA-N 452.374 3.738 0 40 JHAB Cc1ccc(-c2cnc(S[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 18599187 XBSYBMJECIDETL-MJGOQNOKSA-N 455.605 3.632 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCc2ccccc2C1 20079969 CUVBYVVMQGITQC-QHCPKHFHSA-N 458.566 3.816 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(CCc2ccccc2)C3)cc1 20467801 SQHDFBVUWCISQF-UHFFFAOYSA-N 492.601 3.691 0 40 JHAB Cc1ccc([C@H](NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c2ccccc2)cc1 22530913 KVJJTENYXOFANA-XMMPIXPASA-N 455.555 3.653 0 40 JHAB COc1cc([C@@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC 22610005 LEABNHFDUKQTQY-FQEVSTJZSA-N 499.568 3.573 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)C2=O)cc1 22704477 PSFIIGVGVDSDFR-OAQYLSRUSA-N 468.556 3.920 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NC(=O)[C@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c1C 25985832 HCNRGNVMAJGMBY-XJUOHMSHSA-N 492.576 3.662 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3CN3CCCC3=O)c2)cc1F 29837268 WMWPGEMXGRRLLO-UHFFFAOYSA-N 495.576 3.987 0 40 JHAB Cc1cc(NC(=O)CSCC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)no1 31077338 MWJXZHRVFFRRMP-UHFFFAOYSA-N 452.580 3.700 0 40 JHAB CCOc1cc(C(=O)NCc2ccc(CN3CCOCC3)cc2)ccc1OCc1ccncc1 32425375 XTADAUSLPXPJGC-UHFFFAOYSA-N 461.562 3.822 0 40 JHAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)Nc1cccc(Cl)c1 32640150 DLGVMPVCKFKYIQ-IRXDYDNUSA-N 470.403 3.707 0 40 JHAB O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2cccc(Cl)c2)CC1 33325400 PQYZYCGIJUQPRW-SFHVURJKSA-N 491.038 3.587 0 40 JHAB CCc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 33326567 CFJDVIUQWDGBLM-LJQANCHMSA-N 453.582 3.943 0 40 JHAB COc1cccc(N2CCN([C@H](C(=O)O)c3c[nH]c4cc(NC(=O)C(C)C)ccc34)CC2)c1 36356889 WZDUBXCKBULEDU-QHCPKHFHSA-N 450.539 3.719 0 40 JHAB CCOc1cc2c(cc1CNC(=O)c1cc(S(=O)(=O)N3CCCC3)ccc1Cl)O[C@H](C)C2 39981638 FVPCBLNFMJPPTE-OAHLLOKOSA-N 478.998 3.777 0 40 JHAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C(C)=O)c3)c2c1=O 48989135 PPOLJWOESABYPB-UHFFFAOYSA-N 458.518 3.743 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589681 BRGVSSYIABLQPI-QFIPXVFZSA-N 480.613 3.641 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)C3=C2C(=O)OC3)cc1 71326899 NXILYDBASHFADI-IBGZPJMESA-N 477.464 3.943 0 40 JHAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)N[C@@H](C)c4ccc(OC)c(OC)c4)c3)c2)n1 71768465 AIXPITRLPCLBSX-HNNXBMFYSA-N 462.510 3.778 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c1 89624045 UETFEHXKNOKROQ-UHFFFAOYSA-N 463.603 3.915 0 40 JHAB C[C@H](C(=O)Nc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 95350725 IEWZZCSHTCQYKA-OAHLLOKOSA-N 464.012 3.888 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)C[C@@H](c3c(C)nn(-c4nc5ccccc5s4)c3O)C2=O)cc1 101503347 KKIJYKVLKYSJDO-INIZCTEOSA-N 461.503 3.502 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 222949928 CCCOQTAHVUVAAJ-UHFFFAOYSA-N 487.622 3.896 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 223537185 FJKVKGNHGQGJQK-UHFFFAOYSA-N 452.330 3.637 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C 223973169 VNVQHUQZXDNOJW-SFHVURJKSA-N 450.988 3.553 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 224685844 CDXPTQWDZHSBFB-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225083840 OIDXXIFADLMRCX-NRFANRHFSA-N 494.057 3.748 0 40 JHAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225559132 FAHARNOUOHGUPB-UHFFFAOYSA-N 489.446 3.678 0 40 JHAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1OC 225663637 NCZRJJAETFYTNK-BJKOFHAPSA-N 479.606 3.539 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)s2)cc1 225664799 AUEJSVSLIORCOS-UHFFFAOYSA-N 481.397 3.681 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccc(F)cc2)cc1 226027530 QIYILICEGQGOQU-UHFFFAOYSA-N 454.523 3.751 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)cc1 226404728 DGSYRDIHAYXHAQ-OBMGJBDZSA-N 482.536 3.511 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cc(C)cc43)[C@H]2C1=O 247894344 GSFANYPYYXBRJU-LGIZFMHMSA-N 486.355 3.742 0 40 JHAB CC(C)n1cnc2cc(C(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc45)C3)ccc21 257247727 JAERMGSYFMGKMM-SANMLTNESA-N 458.566 3.664 0 40 JHAB Cc1ccc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)cc1F 257268295 MLAWMNQTSMFNNB-CVDCTZTESA-N 474.960 3.946 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H](Cc3nccnc3-c3ncc[nH]3)C2)ccn1 257271241 MXLUQILTSQCYAX-LJQANCHMSA-N 468.561 3.956 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCNc3nc(C)cc(C)n3)n2)nc1 257279058 OEVCNZFCHFDUGW-OAQYLSRUSA-N 459.554 3.610 0 40 JHAB CCOc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O1 257281760 OQWIKWSQKKQRRP-FBLLAGFSSA-N 459.514 3.702 0 40 JHAB Cc1cc(C)n(CC(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)n1 257310943 UHHIUROGAQMWTA-UHFFFAOYSA-N 452.599 3.590 0 40 JHAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801684 KTPGKMYIGFYNSW-JTSKRJEESA-N 462.999 3.943 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1 408615109 LWEWPZOBQABTTA-SFHVURJKSA-N 463.559 3.743 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)CC1=O 408662182 MSQHBQAZRDBMAE-ZGHRCLOFSA-N 488.540 3.745 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(C)cc2)n1C 409148294 YAJJFRNQWUBSNT-MRXNPFEDSA-N 453.568 3.662 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC(=O)O 409163389 QVWHQEMKVYFZBG-GIJQJNRQSA-N 488.543 3.556 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCc2cccnc2)OCCCCCN1 643573809 XYOUCAHRZLQKKO-UHFFFAOYSA-N 472.589 3.693 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c(C)o1 1549174413 GKOGEBFTCLNGBL-HSZRJFAPSA-N 463.578 3.752 0 40 JHAB COc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1 827511 QTWBRQFSCRNQCX-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCN(c2ccccc2)CC1 945516 DAEILEIGQTWDED-UHFFFAOYSA-N 461.587 3.791 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1Cl 1008470 OZJACFFQVWETLG-CEITULEQSA-N 476.334 3.923 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1373608 DTXZPPIXNVCINM-UHFFFAOYSA-N 476.581 3.879 0 40 JHAB CN(C)c1ccc(NC(=O)C2(N3C(=O)C[C@@H]3c3ccc4c(c3)OCO4)CCSCC2)cc1 1409874 SOSHFZIMOFMMLW-LJQANCHMSA-N 453.564 3.659 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(SC)cc1 1467082 BRCAUJFBNIFCNR-SQWSFHKJSA-N 470.641 3.890 0 40 JHAB CCCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OCC 2367684 KBMKJPMMFFPCKK-HAVVHWLPSA-N 477.586 3.617 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1 2633055 LTYADSYTJJJRLC-UHFFFAOYSA-N 475.954 3.500 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1Cl 2648465 YOINTUNZOFKHSF-UHFFFAOYSA-N 475.954 3.576 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 3084260 RMRBZFUBBAAEPV-SFHVURJKSA-N 454.548 3.777 0 40 JHAB O=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)NCCc1ccc(Cl)cc1 3509698 YCWAXCDHZPRTDI-UHFFFAOYSA-N 479.916 3.858 0 40 JHAB COc1ccc(NC(=O)[C@H](NC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccc(OC)cc2)cc1 3615269 HSMGHNMLSJBQNN-XWEIKEKISA-N 460.486 3.942 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1F)OCO3 6446059 ONFMDECBEXYPAA-UHFFFAOYSA-N 484.480 3.926 0 40 JHAB COc1cc2nc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc(O)c2cc1OC 8772826 YOXCSKNXIYJYHM-UHFFFAOYSA-N 483.878 3.742 0 40 JHAB COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OC 8843608 MRQPKUIQMGCRQT-GOSISDBHSA-N 464.291 3.872 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3cc(C)c(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8915572 AQSFZTTYCBCJLW-FQEVSTJZSA-N 453.560 3.802 0 40 JHAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 8917023 ZRVBCISDSHADDO-XGCWNURASA-N 458.514 3.736 0 40 JHAB biogenic O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1ccccc1C(F)(F)F 9011572 MBEFROSRIPPICA-UHFFFAOYSA-N 472.375 3.890 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccccc4OC)c(C)c3)nn12 9064521 DLKOPGRDUKUZPG-UHFFFAOYSA-N 452.565 3.859 0 40 JHAB COc1ccc([C@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)cc1I 9065413 RIQSXBYCXPACGX-HNNXBMFYSA-N 455.321 3.778 0 40 JHAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Cl 9142245 QTERULUBNVGDIX-UHFFFAOYSA-N 472.983 3.628 0 40 JHAB COc1ccc(Br)cc1CN(C)CC(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C 9313678 GZXLMKZYBAEKBA-NRFANRHFSA-N 475.362 3.668 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)cc1OC 9442279 QVFWPQYFACSOOA-BUHFOSPRSA-N 496.541 3.912 0 40 JHAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 9460149 TWWKRBOGADNOPL-IGKIAQTJSA-N 479.577 3.605 0 40 JHAB COc1ccccc1C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1 9492707 LPVPJVSERFFICL-UHFFFAOYSA-N 453.520 3.919 0 40 JHAB C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N1CCN(c2ccccc2)CC1 9635439 XNWDJHFFFGQXNC-MRXNPFEDSA-N 468.648 3.834 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 9667936 BOBJRDRESFRXEC-SFHVURJKSA-N 461.493 3.756 0 40 JHAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9766975 OIOYZYWYZYHMGA-HMMYKYKNSA-N 460.555 3.676 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)cc2)C1 9789058 ONFIVYAOQZPQOW-HOTGVXAUSA-N 489.667 3.888 0 40 JHAB CCc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(OC)c(OC)cc32)cc1 9938687 RSWUAKAFJUBLBA-UHFFFAOYSA-N 465.550 3.887 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@@H]1c1cc2c(cc1OC)C[C@H](C)O2 10355742 HDFLAXTXGIUZTF-WHEQGISXSA-N 454.548 3.910 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1 11757727 VGDAEWAVSHNQEQ-UHFFFAOYSA-N 471.526 3.701 0 40 JHAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(F)cc2s1 12140840 NLQDHWIUWSPPEA-UHFFFAOYSA-N 463.600 3.974 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 12401121 ZNBAAOAPGPNWSH-UHFFFAOYSA-N 487.025 3.694 0 40 JHAB CC(=O)c1ccccc1NC(=O)COC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12426237 NVVMKSZKNBXJBD-KRWDZBQOSA-N 466.437 3.893 0 40 JHAB COc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12526062 FNNBZWCFRJAUCF-CXAGYDPISA-N 483.384 3.556 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 12745310 YQAFTWDMTGPLDV-GJZGRUSLSA-N 452.960 3.707 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 12789793 RNMYCUIFOVZFDX-UHFFFAOYSA-N 489.645 3.575 0 40 JHAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12793378 BYAMMLNRXQYVEZ-UHFFFAOYSA-N 456.395 3.642 0 40 JHAB COc1cccc(-c2nc(CSc3nnc(N4CCOCC4)n3C[C@H]3CCCO3)cs2)c1 12849098 GOEXCODQXDJDKA-LJQANCHMSA-N 473.624 3.718 0 40 JHAB CC(C)(C)c1ccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 12920439 MABJETWKFJSADW-UHFFFAOYSA-N 471.579 3.705 0 40 JHAB CCCn1c(CCC(=O)Nc2cc(C)cc(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13041196 STUHDXRTQJKBMA-UHFFFAOYSA-N 484.622 3.655 0 40 JHAB Cc1csc(=O)n1CCC(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13057601 IJWGVINHUFLDRR-NSHDSACASA-N 453.492 3.580 0 40 JHAB NC(=O)N[C@H](CC(=O)OCC(=O)c1ccc2c(c1)OCCO2)c1cccc(Oc2ccccc2)c1 13059302 ICRYADWTZODQGO-OAQYLSRUSA-N 476.485 3.776 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)Cn3cc(C(F)(F)F)ccc3=O)c2C)cc1 13059396 IBPHPLZTOPSFMR-UHFFFAOYSA-N 490.478 3.963 0 40 JHAB Cc1nc(-c2ccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)cc2)cs1 13120803 URBLHZPIASJYPI-UHFFFAOYSA-N 465.564 3.625 0 40 JHAB COc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1Cl 13572196 HDUMNHWLMFNMAY-UONOGXRCSA-N 464.012 3.586 0 40 JHAB CC(C)[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 13815612 DTMMRGKUCSLGOK-PABYOWBDSA-N 458.345 3.570 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(F)cc45)C3)CC2)c1C 13944926 XEQODOJKHBURGN-NRFANRHFSA-N 462.569 3.664 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)c1 14269188 RQRBLQOBOKBORB-UHFFFAOYSA-N 452.565 3.995 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O 14623677 IHQQUNHLMQRYGZ-UHFFFAOYSA-N 471.627 3.931 0 40 JHAB COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 15881265 CNBBIVONFSUQGJ-UHFFFAOYSA-N 480.568 3.789 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 16450914 YVQIAHAJWQFMQQ-JXMROGBWSA-N 491.613 3.724 0 40 JHAB COC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C 17247518 GKPPTJAHKFADMX-CXUDGRDFSA-N 479.621 3.725 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)cc1 18600676 PQWQMLQUBYTXRR-CRAIPNDOSA-N 463.577 3.549 0 40 JHAB O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 19868688 UVFZGKZGQRRSJN-UHFFFAOYSA-N 459.370 3.991 0 40 JHAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(CC(C)C)c3ccccc3)s2)cc1OC 20486621 PSFAUAHLHVADEH-UHFFFAOYSA-N 476.580 3.659 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)ccc1Cl 21124464 SVGNENOWQCSIKS-UHFFFAOYSA-N 455.864 3.877 0 40 JHAB O=C(Nc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 21552203 BHWDSHATQLAFKX-UHFFFAOYSA-N 486.597 3.994 0 40 JHAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(OC)c2)CC1 21577491 RRQRRXKJXUPGKH-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB CC(C)N(C(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C1CCCCC1 22912845 DLRMYGRLFDUSLM-UHFFFAOYSA-N 468.564 3.831 0 40 JHAB O=C(Nc1cccc(I)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 22962289 RMSBAGYTUCJXFT-LBPRGKRZSA-N 496.779 3.798 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)[C@H]3CC=CCC3)s2)c(=O)n(-c2ccccc2)n1C 23271093 UZAQKVWVZFIQKU-CVEARBPZSA-N 498.634 3.750 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1F)c1ccc(F)cc1 23511068 UUHHUNSAJALXDC-UHFFFAOYSA-N 471.529 3.724 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1 28206631 CRHOMGRPEXNAIX-UHFFFAOYSA-N 450.516 3.867 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)c3cc(=O)c4ccccc4o3)n2)cc1OC 35131849 NYKYHPFJPVDGHW-UHFFFAOYSA-N 466.471 3.729 0 40 JHAB COc1ccccc1C(=O)Nc1ccc2c(c1)nc(-c1c(OC)c(C(=O)N(C)C)cn1C)n2C 36369867 IGUFVVGXJBDKQE-UHFFFAOYSA-N 461.522 3.550 0 40 JHAB biogenic CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(OC)c3)c2)c2c(c1=O)CCCC2 46027780 HZQUIHJTLQRICK-UHFFFAOYSA-N 469.563 3.627 0 40 JHAB Cc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc5c(c4)OCO5)c(=O)c4sccc43)n2)cc1C 48987512 SIBUUECUWVFMDK-UHFFFAOYSA-N 488.525 3.717 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3[nH]ncc3c2=O)cc1Cl 51316601 LFHVQSSAXBKBOF-UHFFFAOYSA-N 477.880 3.780 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O 67205391 RVASTTIFGSFCOZ-UHFFFAOYSA-N 489.475 3.939 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CN(c2nc3ccc(F)cc3s2)C1 77101417 DKSNSCKCUXIPIZ-UHFFFAOYSA-N 489.579 3.768 0 40 JHAB C[C@@H]1Sc2ccc(C(=O)NCCN3C(=O)S/C(=C/c4cccs4)C3=O)cc2NC1=O 96544335 FCKRWSXFMBCUSF-YAFRSCOQSA-N 459.574 3.647 0 40 JHAB O=C(O)C[C@@H](CNC(=O)[C@H]1CC[C@H](Cn2c(=O)[nH]c3ccccc3c2=O)CC1)c1ccc(Cl)cc1 103466520 JRLZCKXEHAKEKI-UHOSZYNNSA-N 497.979 3.524 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 107883846 CHQUNQOHOFEJQU-UHFFFAOYSA-N 467.595 3.627 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)Oc3ccccc32)cc1 113938875 SGIMQHQXYHZNLN-SBUREZEXSA-N 454.523 3.968 0 40 JHAB COc1cccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1 222624281 GXMUBFBNUKJHHL-UHFFFAOYSA-N 462.637 3.991 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc3ccccc23)cc1I 222850691 HYCASTAXVDRERP-UHFFFAOYSA-N 453.301 3.932 0 40 JHAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223521975 RPPOZQKEOBKCRK-QHCPKHFHSA-N 458.624 3.713 0 40 JHAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Br)cc3)n2)cc1 223635313 XPZBXNVYMVPLJJ-UHFFFAOYSA-N 466.357 3.860 0 40 JHAB O=C(NCCOCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224029042 SWFRJNTUGQECEG-UHFFFAOYSA-N 450.988 3.851 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2cccc(CN3CCCCC3)c2)CC1 224679699 VMNYVZZMDSUNMH-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224823726 XSAYVTRAQIOSNX-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1cccc(OC(C)C)c1 224944554 VYZNWGUJMYBAHW-QHCPKHFHSA-N 462.612 3.776 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1Br 224947737 YGHLSXXQDYEXTM-UHFFFAOYSA-N 466.401 3.844 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224996763 VRMVEEZMFDRHIR-VQTJNVASSA-N 491.629 3.704 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014294 RKMJFKVMBBFZPZ-HDICACEKSA-N 482.654 3.817 0 40 JHAB COc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cccc(-n5cnnc5)c4)C3)n2)c1 257251106 JPKNUTQYKPDHSJ-IBGZPJMESA-N 456.506 3.878 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(OC)c3)CC2)cc1Cl 408597004 VNFDGRPCZFHODN-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)ccc21 408623108 CVZVQJRJZMVYSX-UHFFFAOYSA-N 465.531 3.948 0 40 JHAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(OC)c(OC)cc3OC)C(=O)O)o2)c1 408632753 KELNMKPAPSQNGR-OCKHKDLRSA-N 474.491 3.997 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 408827966 NAIFEZCRUFPBKN-XPCGLTFESA-N 471.582 3.896 0 40 JHAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1 408928107 ZMELPHUQWJHJQR-WLJFKGHSSA-N 480.611 3.614 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC(C(=O)N5CCC[C@H](C)C5)CC4)c(=O)c23)cc1 642280184 ALJJGPDBXXDBTM-IBGZPJMESA-N 492.645 3.931 0 40 JHAB O=C1CCCOc2ccccc2CCCCC2(CCN(C(=O)CCCn3cccn3)CC2)CN1 643562571 VKJYHMOPONZENG-UHFFFAOYSA-N 466.626 3.974 0 40 JHAB COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c(OC)c1 1337179 VNFHKGCDDQWBCK-UHFFFAOYSA-N 456.543 3.727 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(C)c(C)c2)CC1 1346417 NMJMNMHISVQWRS-UHFFFAOYSA-N 488.617 3.882 0 40 JHAB CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1 1425928 JODNEGPGKAVWSJ-UHFFFAOYSA-N 455.511 3.557 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 2146175 FJFYYNDGTUFNEP-CYBMUJFWSA-N 487.969 3.871 0 40 JHAB Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc5c(c4)OCO5)n(Cc4ccccc4)c3nc12 2353465 UKWHZRSEMXQEIV-UHFFFAOYSA-N 452.470 3.987 0 40 JHAB COc1ccc(CN2C(=O)[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)cc1 2406299 FYKLFRRSDHVEAR-SFHVURJKSA-N 475.345 3.659 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1 2633521 YXUDMUGLUPPOAK-UHFFFAOYSA-N 483.377 3.985 0 40 JHAB CCN1C(=O)/C(=C/c2cn(C)nc2C)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 2783771 HCIJTSMZCHZETL-APSNUPSMSA-N 452.367 3.966 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2ccccc2c1=O 2973442 FIXPWNCIUSQUJT-UHFFFAOYSA-N 457.552 3.571 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 3446514 QEKFBAHLYMDEQY-UHFFFAOYSA-N 472.570 3.883 0 40 JHAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@@H](C)C2)cc(Br)c1O 4083950 OWDKJMRPVXKRPH-ANTHHZPCSA-N 453.333 3.913 0 40 JHAB COCCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6444214 MENQVVGMIRDGEB-UHFFFAOYSA-N 467.591 3.521 0 40 JHAB CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1 8606899 UTGQBRUAIXEUFR-UHFFFAOYSA-N 492.557 3.868 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1C 8686700 XMASEQHSYCZXKR-UHFFFAOYSA-N 454.504 3.828 0 40 JHAB aggregator COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1 8691747 PVHPNKKOQBLKEM-BHDDXSALSA-N 490.556 3.990 0 40 JHAB COc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCCOc1ccccc1 8984857 QCVJACCJBVYPDH-WJDWOHSUSA-N 496.326 3.896 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc2)CC1 9157410 ZTEONAQDZKYLQW-FQEVSTJZSA-N 470.639 3.644 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(OC)c(OC)c2)ccc1C 9285228 GXELEBXEOXKBNS-UHFFFAOYSA-N 470.547 3.752 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3nnc(CC)s3)CC2=O)cc1 9288784 JHGODEFRYQFBOJ-HNNXBMFYSA-N 479.562 3.743 0 40 JHAB Cc1c(CCC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 9305620 KTCAUQGRHUNXKJ-KRWDZBQOSA-N 463.511 3.874 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nnc2-c2ccccc2)cc1OC 9442908 ZNGXBVLOUNDOIM-UHFFFAOYSA-N 495.586 3.843 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3cccc(F)c3)ccc2C)c(C)c1 9540000 KVHFOFQIZSGCIB-UHFFFAOYSA-N 469.538 3.920 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9664289 RIABCCXQWGBDIQ-RUZDIDTESA-N 479.602 3.834 0 40 JHAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(-c3nnc4n3CCCCC4)cc1)C2=O 9823088 JKHLFTHNRLZGEP-WGDIFIGCSA-N 478.597 3.747 0 40 JHAB CCn1c(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)nnc1N1CCOCC1 9991445 DRFQMNDJRLORRL-UHFFFAOYSA-N 459.641 3.832 0 40 JHAB CCN(C(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(OC)c1)[C@@H]1CCS(=O)(=O)C1 10082834 ZLCDUSMEADNTBF-HXUWFJFHSA-N 485.631 3.676 0 40 JHAB COc1ccccc1CCNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 10220735 JHGVDSRGQXXBLK-UHFFFAOYSA-N 463.559 3.647 0 40 JHAB CC(C)[C@@H](NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1 10854401 OAUWIOHANHLMTQ-QGZVFWFLSA-N 450.504 3.829 0 40 JHAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C 11019605 PHNOFXQELYQEKZ-NRFANRHFSA-N 482.581 3.959 0 40 JHAB CCCCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCCC)[C@H]1CCS(=O)(=O)C1 11514077 MIIQVNONJXOQMI-KRWDZBQOSA-N 499.724 3.783 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 12525993 PMJICXRFFXJYHU-QGZVFWFLSA-N 456.495 3.539 0 40 JHAB CCN(CC)c1ccc(-c2nnc(SCC(=O)NCC3(N4CCOCC4)CCCCC3)o2)cc1 12636573 MDQVDJOTKDAHBL-UHFFFAOYSA-N 487.670 3.826 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2F)C(=O)C(=O)NC2CCCC2)o1 12640783 YYRQERZWRRTAQU-HSZRJFAPSA-N 469.557 3.915 0 40 JHAB COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)c1OC 12678025 WVOZIIJKCMUWTA-UHFFFAOYSA-N 460.596 3.895 0 40 JHAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 12737325 XUWMZYFHOAWOKG-OAHLLOKOSA-N 491.617 3.612 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 12794111 RZEYEJWSLLZXEJ-XMMPIXPASA-N 484.618 3.615 0 40 JHAB Cc1ccc(CN(C)C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c(C)c1 13013786 GHVFRXPAIQHDQI-UHFFFAOYSA-N 451.474 3.928 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4cccc(Cl)c4)c3=S)CC2)cc1C 13073742 KUOHWPGUWNXGTL-UHFFFAOYSA-N 478.043 3.638 0 40 JHAB CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)C1 13100544 JRLUUFLSTAZDMM-QGZVFWFLSA-N 454.552 3.519 0 40 JHAB COc1ccc(OC)c(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c1 13451801 VMHDVDIJUILGPB-UHFFFAOYSA-N 456.583 3.634 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507993 IHTUGLWNHZNNFW-VWLOTQADSA-N 490.560 3.636 0 40 JHAB O=C(Nc1ccc(Br)cn1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13692460 DRFADLLQGCQGGE-UHFFFAOYSA-N 452.374 3.568 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2)cc1Cl 13858228 PBOMGFBRDIUZKL-UHFFFAOYSA-N 462.955 3.839 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)cc3)CC2)s1 14236710 QNZIMCDCFZHZQA-UHFFFAOYSA-N 456.589 3.782 0 40 JHAB CCOc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1OCC 15475360 GOPXUFHSFONKCC-UHFFFAOYSA-N 496.633 3.619 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 15545074 WEFONPYGORMWMZ-UHFFFAOYSA-N 453.929 3.591 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)c4cc(C5CC5)nn4-c4ccccc4)CC3)[nH]c(=O)c2c1C 16680315 XVPAIVWIYWGEIM-UHFFFAOYSA-N 488.617 3.623 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC(c2ccccc2)c2ccccc2)cc1C 16692202 BVUCMUMBQKFQJP-UHFFFAOYSA-N 452.576 3.920 0 40 JHAB CC[C@@]1(C)NC(=O)N(CC(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)C1=O 16695640 LONNUVFEEWZDRZ-QGZVFWFLSA-N 474.395 3.796 0 40 JHAB COc1cccc(NC(=O)Cn2nc(Nc3ccccc3)c(S(=O)(=O)c3ccc(F)cc3)c2N)c1 16839951 IKXQBQONCOEDCD-UHFFFAOYSA-N 495.536 3.828 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1C 17011366 GZTHCXHBRYWWDO-UHFFFAOYSA-N 472.588 3.946 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930069 KLTWSWBCNYYKBM-UHFFFAOYSA-N 465.786 3.982 0 40 JHAB Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20458388 JCASIEMSFUDFEV-UHFFFAOYSA-N 465.413 3.616 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20461157 DBHLIYLDZOPNTB-UHFFFAOYSA-N 498.601 3.707 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc(Br)c1OCc1ccccc1 20862503 HNINUKRNAYLVMG-HZPDHXFCSA-N 492.366 3.829 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(OC)cc2)s1)c1ccccc1 20902183 FIDTVFCYLIXSMQ-GOSISDBHSA-N 460.581 3.894 0 40 JHAB Cc1c(F)cccc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1 21275784 QPDZVQLJFLQBHW-MRXNPFEDSA-N 488.541 3.896 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)OCc2cc(=O)oc3cc(O)ccc23)[C@H]1c1ccc(OC)cc1 21502000 CREGNHKHFVWZDL-PXDATVDWSA-N 465.502 3.940 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3nc4ccccc4cc3-c3noc(C)n3)CC2)c1 21792862 BMAVKTFBPODNNC-UHFFFAOYSA-N 459.506 3.573 0 40 JHAB Cc1cccn2c(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)c(-c3ccccc3)nc12 21831989 PNKIZKUNJHFELP-UHFFFAOYSA-N 494.548 3.722 0 40 JHAB CC(=O)N1CCN([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851889 BVOLINHUMKTGEJ-KRWDZBQOSA-N 457.943 3.663 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1 22980641 IXLSNAYIAFIACC-IAGOWNOFSA-N 457.552 3.575 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@H](C)c1ccc(Cl)cc1Cl)C2=O 23701779 IVPFZPIDZCLODP-JSBZPRQMSA-N 484.380 3.605 0 40 JHAB Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 25702801 JEJWRXMNQUHFDQ-UHFFFAOYSA-N 467.566 3.893 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 26109013 PKSGWNFRIIGRNE-UHFFFAOYSA-N 485.389 3.580 0 40 JHAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 26543298 QQKQGHLEALCLPV-UHFFFAOYSA-N 474.560 3.882 0 40 JHAB COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)C3CCN(C(C)=O)CC3)C=C2C)cc1 30880654 CRCNEXVHOMGYGC-KLJDGLGGSA-N 497.680 3.931 0 40 JHAB biogenic,in-vitro Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2cccc(CN3CCCC3=O)c2)cc1 31992315 DBIVEANPDSUTFP-UHFFFAOYSA-N 477.586 3.848 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c1C 32640287 UMPSTVQGZVBXFZ-WOJBJXKFSA-N 478.039 3.666 0 40 JHAB O=C(Cn1cnc2c(Br)cc(Br)cc2c1=O)Nc1ccc(F)cc1 32747443 HGTFWRREKUIVMV-UHFFFAOYSA-N 455.081 3.699 0 40 JHAB CCOc1ccc(NC(=O)C(=O)N[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OCC 32778545 MPALXLKLAHKEFK-LBPRGKRZSA-N 468.337 3.873 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1 32901202 LTAXUNDDEIGDGJ-UHFFFAOYSA-N 469.538 3.572 0 40 JHAB O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996192 HJEJLGWDBRFLCF-UHFFFAOYSA-N 474.905 3.558 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(N3CCN(c4ccccc4)CC3)nc2c1 33300563 PSLUGUMGFDDZPQ-UHFFFAOYSA-N 470.529 3.508 0 40 JHAB Cc1ccc(-c2ccc3nn(CC(=O)Nc4ccc(Br)cc4)c(=O)n3n2)cc1C 33309432 XDYCLUIPRQOVKB-UHFFFAOYSA-N 452.312 3.576 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 33618727 IOSYXWFYWRRLOW-UHFFFAOYSA-N 468.531 3.893 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)c(OC)c1 35371849 DNQVTGAKWBDSHE-UHFFFAOYSA-N 485.500 3.801 0 40 JHAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc(OC)cc1 35377882 MIYZYPVNVFLVLL-SFHVURJKSA-N 453.524 3.721 0 40 JHAB COc1ccccc1NC(=O)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)c(C)c2)c1=O 35396793 UBVLLICPZUTDBZ-UHFFFAOYSA-N 454.548 3.562 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc(OC(F)F)c(OC)cc2C(=O)O)cc1Br 40115196 BHZUXOOVQVUBSQ-UHFFFAOYSA-N 482.255 3.567 0 40 JHAB Cn1ccnc1-c1cccc(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 40150339 MSQRIJXXKGITQK-UHFFFAOYSA-N 457.515 3.900 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 44850211 FACFCTBJFJYRAS-QFIPXVFZSA-N 470.079 3.653 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccc(Cl)cc1Cl 46569683 GMHADLJKMOQBLA-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(OC)c3)Oc3cc(C)ccc32)cc1 64986370 HMWUGQUTNGLPCK-QHCPKHFHSA-N 468.531 3.607 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)NCc5ccc(C)cc5)c(=O)n4ccn3n2)cc1 67290685 HKUHWPWKSIHJGR-UHFFFAOYSA-N 484.560 3.614 0 40 JHAB CCN(CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O)c1ccccc1Cl 71822426 WNQWAOWOJIBIQW-HJPURHCSSA-N 464.031 3.999 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1 100398668 XMPUUVORNXDGFY-MFEPBUMGSA-N 482.536 3.511 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 100398984 HPVLVWRGINXZCD-PTRHGPIFSA-N 460.530 3.879 0 40 JHAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CCC[C@H]1C 102392545 ZILXKIAIXPUGKG-GUXCAODWSA-N 471.019 3.612 0 40 JHAB O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 103515077 ZPZPNFJGMOEASD-MOUTVQLLSA-N 453.473 3.854 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 107775951 ZFUIWAZVCZHGQY-CQSZACIVSA-N 473.986 3.628 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)c1 223388409 DZEHLVRAJSSNNN-UHFFFAOYSA-N 459.337 3.782 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224755191 FIKQNISVQMTOON-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 225481666 WLQSEJZWFFONBJ-QFIPXVFZSA-N 472.607 3.823 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)s1 225545721 BTUFKXGECQSEQR-UHFFFAOYSA-N 478.621 3.634 0 40 JHAB CC(C)(C)NC(=S)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225894439 ACKHMINKFXMZET-UHFFFAOYSA-N 453.660 3.878 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1 225908368 XMEFIXGDAMLBPM-NQIIRXRSSA-N 466.655 3.741 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)C[C@H](NS(C)(=O)=O)c3ccc(F)cc3)cc2)no1 225944247 OOVAQZOCLDYMEK-IBGZPJMESA-N 460.531 3.542 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)c4cccc(OCC(=O)O)c4)CC[C@H]3O[C@@H]21 257216273 CTUVFVLMZPHUPX-VDEVERMRSA-N 481.545 3.938 0 40 JHAB Cc1cc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3C)C2)nc(N2CCCCC2)n1 257251275 JQBQYCKNCQLYIF-HFZDXXHNSA-N 465.573 3.535 0 40 JHAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc3ccc(F)c(F)c3)[C@@H]2O)cc1 257294199 QTAMYOYTOIBCFL-LUKWVAJMSA-N 478.536 3.879 0 40 JHAB COc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O1 257337495 YTAFNQFAPLXURX-IMSXRSKXSA-N 461.942 3.826 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)c(C)c1 408561875 WLDZOCHWTZPRHO-OAQYLSRUSA-N 473.614 3.500 0 40 JHAB COc1cccc2cc(C(=O)Nc3cccc(C)c3)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12 408605078 JOZMUCMRSVVRNA-UHFFFAOYSA-N 486.484 3.648 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c(Cl)c1Cl 408616237 FGESVLZEBKRDJN-GFCCVEGCSA-N 459.351 3.712 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408668707 VIAHBSFQMKJXQL-HXUWFJFHSA-N 466.534 3.523 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1 408677695 QTPJCEMEGGORSQ-UHFFFAOYSA-N 468.531 3.603 0 40 JHAB CCOc1c(I)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1OC 409021272 ZTHBIBSRIJJGIX-GDNBJRDFSA-N 464.259 3.796 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C3\C(=O)Nc4ccccc43)C2=O)ccc1Cl 409173789 KEKLEQJHGDGQCV-ZCXUNETKSA-N 485.905 3.514 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 409248582 HEPNYOADCKOEQB-XQNSMLJCSA-N 498.539 3.798 0 40 JHAB Cc1nnc(N2CCN(C(=O)/C(=C/c3ccc(Cl)cc3)c3ccc(F)cc3)CC2)c(C(N)=O)c1C 1115997646 YQWREUUNRSIYAL-PXLXIMEGSA-N 493.970 3.874 0 40 JHAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 983052 ADBQRLNRAVTRGU-XNTDXEJSSA-N 469.357 3.515 0 40 JHAB O=C(Nc1ccc(F)cc1)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1342203 KGBTXLDOHXYFKN-UHFFFAOYSA-N 466.513 3.568 0 40 JHAB Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 2118596 BMQYKHVXVKUCCQ-FQEVSTJZSA-N 481.570 3.862 0 40 JHAB biogenic C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)C(=O)Nc1ccc2ccccc2c1 3312162 AQIOAZXMSSTZEF-MRXNPFEDSA-N 474.966 3.920 0 40 JHAB NC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)sc2c1CCCC2 3352270 OIUBKHDWSCEMKN-JXMROGBWSA-N 450.463 3.522 0 40 JHAB O=C1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C=C1OC(=O)c1ccccc1 5841764 NNTHQODOUBDQCG-JTHBVZDNSA-N 472.449 3.735 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C)n1 6089379 XZRAMFSBEPFPCR-UHFFFAOYSA-N 461.565 3.853 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3cccs3)C2)c1 8684027 MMKYEQNZWHXJJR-LJQANCHMSA-N 479.580 3.799 0 40 JHAB aggregator COc1ccc(NC(=O)[C@@H](Sc2nnnn2C[C@@H]2CCCO2)c2ccccc2)cc1Cl 9216696 TZOOWQVWLOZPFT-LPHOPBHVSA-N 459.959 3.986 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1 9233601 UWFHRIIZGFPKSR-HSZRJFAPSA-N 485.584 3.978 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(OC)cc3OC)scc12 9381310 OACUDGQBYUHYOL-UHFFFAOYSA-N 479.514 3.893 0 40 JHAB COc1cccc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1 9415460 HZAWUBGREIRYSR-HSZRJFAPSA-N 499.614 3.583 0 40 JHAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCN(c2ccc(F)cc2)CC1 9464131 OGEYDOVGIKVTBE-UHFFFAOYSA-N 498.555 3.652 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1Cc1cccs1 9465168 WJZYLNUXFMCRIN-UHFFFAOYSA-N 466.968 3.555 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1C 9491712 WAUZHJMDCQFCJY-UHFFFAOYSA-N 472.574 3.793 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CC3)c2)S1 9513929 PEXCRUXSXYSWKL-OAQYLSRUSA-N 478.618 3.817 0 40 JHAB COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl 9546605 ABHMMZWHUYWPPX-OYHNWAKOSA-N 486.981 3.984 0 40 JHAB Cc1cc(N2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)nc(C(C)C)n1 9605296 CDVXVNZSKKNAAO-UHFFFAOYSA-N 455.566 3.664 0 40 JHAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747461 CEGWEFXLQXUMIZ-HXUWFJFHSA-N 478.014 3.645 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCCc3c[nH]c4ccccc34)nnc12 9831575 KYNDBGUBGIBHIT-UHFFFAOYSA-N 470.577 3.863 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)cc2)C1 9832419 VXQFCCJWODWVGE-KBPBESRZSA-N 473.576 3.944 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 9952544 VJJIYISJLMYZQW-IERDGZPVSA-N 480.590 3.609 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 10021644 CMWYUHZGLFXRRM-MRXNPFEDSA-N 474.608 3.658 0 40 JHAB COc1ccc(Nc2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)s2)cc1 10786778 XCEDDPMVPSNXLX-UHFFFAOYSA-N 482.591 3.819 0 40 JHAB CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(-c3ccco3)nc21 11204080 DHRMIWLSPFCFMI-UHFFFAOYSA-N 453.524 3.775 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)cc2)C1 11916067 GECMSLJOZPNGID-MRXNPFEDSA-N 483.546 3.786 0 40 JHAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)c1 12140552 GKQQHIPZVDMXEF-UHFFFAOYSA-N 467.572 3.957 0 40 JHAB COc1ccccc1CN(CC(=O)NCc1ccccc1)C(=O)CCN1CCc2ccccc21 12472108 VYFPUEXFBDHUEM-UHFFFAOYSA-N 457.574 3.793 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)cc1Br 12548376 UJWBCMQTPZRXRA-UHFFFAOYSA-N 476.352 3.584 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)cc1 12548726 RMWBILZKNXEJMZ-UHFFFAOYSA-N 465.531 3.875 0 40 JHAB O=C(CN1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)Nc1ccc(OC(F)(F)F)cc1 12567899 GXOZTLMUDWQVRF-UHFFFAOYSA-N 474.483 3.782 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12769424 KIVYPVBXRNPBMQ-MCADVSAISA-N 487.666 3.863 0 40 JHAB CC(C)CSc1nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)s1 12787708 MBGAOLSNYDOALZ-UHFFFAOYSA-N 462.663 3.525 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C)c1 12809369 DOMSOPOKTTZIOG-OALUTQOASA-N 485.650 3.989 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)c2)C[C@@H](C)O1 12988271 KWSFCWZCQACTEV-QEEYODRMSA-N 464.584 3.591 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 13011685 IEJGACWLYGAHGN-YKSBVNFPSA-N 455.624 3.502 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13023428 RAKNSWPWWLSVFG-HSZRJFAPSA-N 476.606 3.963 0 40 JHAB O=C(CCSc1ccccc1)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 13042554 CPWYFCKRHDATCU-UHFFFAOYSA-N 486.553 3.916 0 40 JHAB Cc1cccc2cc(CN(Cc3cccnc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 13494264 KUQMCBPPYJNDIS-UHFFFAOYSA-N 465.561 3.663 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496010 FIARSJWSORNGBO-QHCPKHFHSA-N 460.582 3.515 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 13647451 PUWDLYPQSUIYQS-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)nc(O)cc1=O 14093766 UIOOQWFDIKPOKZ-UHFFFAOYSA-N 465.597 3.595 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)cc2NC1=O 14237372 SSPBBDHJLSYNRF-KSSFIOAISA-N 497.552 3.713 0 40 JHAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccccc2)CC1 14582535 PDAGSFGOVTYYHB-UHFFFAOYSA-N 474.633 3.870 0 40 JHAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 15099194 FWQIWUOKJYBDSW-UHFFFAOYSA-N 493.567 3.712 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccs3)CC2)c1 16685089 XUZJWTUNDHNQBG-HSZRJFAPSA-N 483.615 3.637 0 40 JHAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3ccc(F)cc3)CC2)c1 16845574 UJVRZYSYKMXRNJ-UHFFFAOYSA-N 487.622 3.945 0 40 JHAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 17135927 DTWVGDZVJFCAGS-FJWZAKCXSA-N 473.554 3.985 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccn2)cc1 18195101 STUGPOIOLMSIHI-JOCHJYFZSA-N 460.559 3.664 0 40 JHAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OCCC(C)C)cc1 19817779 YDWHIEPHOJDWTJ-DNQXCXABSA-N 463.578 3.876 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 19825499 FJOODRFZJQMEGD-UHFFFAOYSA-N 484.691 3.805 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1OC 21786397 XRXYUTDTNWYAIA-FQEVSTJZSA-N 484.574 3.805 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)cc1 22259507 QBWPABJWPBWBKK-OAHLLOKOSA-N 484.359 3.639 0 40 JHAB COc1cccc(COC[C@@H](O)CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1 22546890 ALMDSQFDWQFRDT-QHCPKHFHSA-N 453.608 3.514 0 40 JHAB Cc1nc(SCc2ccccc2F)[nH]c(=O)c1CC(=O)N1CCN(c2ccccc2F)CC1 23138595 PVIDNCKQOVXBIS-UHFFFAOYSA-N 470.545 3.540 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)cc1C 24711525 KWGVQCGEHCFBPG-UHFFFAOYSA-N 465.579 3.728 0 40 JHAB CCCS(=O)(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1 24751516 MPUQHYQMYMJXOB-UHFFFAOYSA-N 450.004 3.886 0 40 JHAB O=C(COc1ccccc1Cl)Nc1sc2c(c1C(=O)NC1=CS(=O)(=O)C=C1)CCCC2 26503173 GMKKXDIZAZSDQK-UHFFFAOYSA-N 478.979 3.811 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)CC2=O)cc1Cl 27999108 AYVDNZMAQBCUEA-INIZCTEOSA-N 482.968 3.993 0 40 JHAB COc1cccc([C@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)N2CCCC2)c1 30926322 XFLGXCSDXBOLLM-FQEVSTJZSA-N 490.530 3.654 0 40 JHAB COc1cc(N2C[C@@H](C(=O)Nc3ccccc3N3CCCCC3)CC2=O)cc(OC)c1OC 32062780 YWEWNSBEWXVIFX-KRWDZBQOSA-N 453.539 3.694 0 40 JHAB O=C(Cn1cccc2c(=O)n(Cc3cccs3)c(=O)nc1-2)Nc1ccc(Cl)c(Cl)c1 32615774 TUOIGGASRMALOC-UHFFFAOYSA-N 461.330 3.565 0 40 JHAB O=C1CN(c2ccc(NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2Cl)CCN1 32915428 PEQKJSSJFQMBNX-UHFFFAOYSA-N 465.937 3.873 0 40 JHAB O=S(=O)(CCCc1ccccc1)NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 33326609 FZSHRIJEAZKAQY-FQEVSTJZSA-N 467.609 3.954 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 35851798 RQKPMLMXMQTLBT-ZHSNQQFMSA-N 456.329 3.733 0 40 JHAB CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc3onc(C)c3C)cc1)[C@H]2C(=O)O 35898075 VAXQPOSRJVZBNW-HNJRGHQBSA-N 473.551 3.724 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3cccnc3)CC1)cn2Cc1ccccc1 36358815 IWAAEQKRRTWYLM-AREMUKBSSA-N 484.556 3.726 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2N)sc(-c2ccccc2)c1C 36806369 XJPJWBKQUYHOKT-UHFFFAOYSA-N 485.513 3.955 0 40 JHAB O=C(O)CN1C(=O)[C@@H](N[C@H](CCc2ccccc2)C(=O)OCc2ccccc2)CCc2ccccc21 39433457 BRUOMVUULFFYIT-LOSJGSFVSA-N 486.568 3.753 0 40 JHAB in-vitro CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3cccs3)s2)C1=O 49597269 NUWHTGKAKIMWCB-FQEVSTJZSA-N 473.605 3.688 0 40 JHAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 62581162 HIQSUWQYBWNDPU-UHFFFAOYSA-N 477.511 3.835 0 40 JHAB CCCCCn1nc(C(=O)N(C)CCCOc2cccc(S(C)(=O)=O)c2)c2ccccc2c1=O 62591876 RGFOPLZGFFPICL-UHFFFAOYSA-N 485.606 3.531 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O 64998803 SZCXQAGJFFTTFU-UHFFFAOYSA-N 476.489 3.538 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)ccc1Cl 103442367 XNNUYIDRRNUWLZ-OKKVMHGVSA-N 472.950 3.851 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC2CCCCC2)cc1OC 217489630 YTWLUMDFUTXJGD-UHFFFAOYSA-N 462.568 3.668 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 222926715 JRMOFYSKYWBTHH-XMMPIXPASA-N 497.592 3.574 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223577109 OEFNLMLNRBTFBR-XMMPIXPASA-N 487.666 3.793 0 40 JHAB COc1ccc(-c2noc(CNS(=O)(=O)Cc3c(Cl)cccc3Cl)n2)cc1OC 223635871 VZAWYONHRIRUQP-UHFFFAOYSA-N 458.323 3.680 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 223638002 GHILYXWCISFMSA-UHFFFAOYSA-N 457.552 3.783 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)cc1 224704099 UGZFQXJESYLTLH-UHFFFAOYSA-N 468.575 3.860 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224716617 GDVNOZXZAYKQMX-NRFANRHFSA-N 487.666 3.828 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225173819 MULFZOUARNRGQP-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB COc1ccc(NC(=O)CCc2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 225358488 CKKCLTINIAJBSX-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB S=C(NCc1ccco1)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225911688 SNNOPPOMBVWEDY-UHFFFAOYSA-N 477.638 3.873 0 40 JHAB Clc1cccc(Oc2nccnc2C2CCN(Cc3ccnc(N4CCOCC4)n3)CC2)c1 257205358 AYQZVGMBTTWFHJ-UHFFFAOYSA-N 466.973 3.929 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3c(F)cccc3F)CC2)CC1 257276384 NTLPJLNCXWQZJD-UHFFFAOYSA-N 489.538 3.569 0 40 JHAB Cc1cccc(OCCN2CCN(c3ncc(C(=O)O)c(CCc4ccccc4)n3)CC2)c1C 257336708 YPRQCSSFCCCIJM-UHFFFAOYSA-N 460.578 3.778 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccccc3C[C@H]2C)cc1 260833421 WJEWAONHPAJFML-HXUWFJFHSA-N 464.587 3.906 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 408542930 BIGLAUKNRIJZEQ-UHFFFAOYSA-N 467.547 3.629 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408561503 IYAUFPUTOWEDFV-UHFFFAOYSA-N 480.542 3.551 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1 408617808 JVKWAZKGAGLYOW-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 408660188 LJVKYAKDDIDKSK-YMWNQBDRSA-N 472.541 3.743 0 40 JHAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409059891 PCEUFAMIXAWDTM-VNGKGULCSA-O 493.381 3.782 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409363778 VAQGPCDLTZVMLP-LBPRGKRZSA-N 465.004 3.938 0 40 JHAB Cc1onc(C(C)C)c1C(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643566963 MYDKSZSZEZFQRM-UHFFFAOYSA-N 464.522 3.901 0 40 JHAB CCc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCCC4)cc1 686592 VKEJZKASOPYIQR-UHFFFAOYSA-N 469.632 3.839 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 914849 ZRJRKVDMKMQTDS-UHFFFAOYSA-N 491.569 3.718 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccccc4N4CCCCCC4)cnc32)cc1 1330707 SUBWBPYOOLDSEI-UHFFFAOYSA-N 456.550 3.910 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1OC 2316484 CNXULIRJSCTYIM-LZGFCCKTSA-N 459.593 3.515 0 40 JHAB O=C1/C(=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2ccccc2N1Cc1ccccc1 2356413 HESHESRGONXXAH-MRCUWXFGSA-N 470.941 3.936 0 40 JHAB CCn1ncc(Br)c1C(=O)Nn1c(C)nc2sc3c(c2c1=O)CCCCCC3 2779278 FLFMGNXLTFMDKG-UHFFFAOYSA-N 464.389 3.788 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1 3245739 KVPFNOHQGFRBSP-UHFFFAOYSA-N 464.543 3.648 0 40 JHAB CCOC(=O)[C@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C 4277115 ZPZRFAPPQBGHPD-MRXNPFEDSA-N 475.422 3.830 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1S(=O)(=O)N1CCOCC1 6016993 KMWGDHAFMCFWFL-UHFFFAOYSA-N 476.558 3.812 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@@H](C)C(=O)NCCC(C)C)cc1 6134357 RLZUXQBJGIGSMS-KRWDZBQOSA-N 484.988 3.586 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)NC2CCCCC2)cc1 6601176 XYOZCEUXCAXFTJ-UHFFFAOYSA-N 494.621 3.919 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 8454178 GZZCKEIPAFHIRO-VGBYGFDOSA-N 491.613 3.690 0 40 JHAB C[C@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1ccc(-c2ccccc2)cc1 9050911 NRDNUQLPHYXBMR-IRXDYDNUSA-N 471.604 3.683 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)c(OC)c1 9198004 HSXMOHREKNHNEV-HNNXBMFYSA-N 452.536 3.945 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 9525841 XQECJFDPZSEJMU-QGZVFWFLSA-N 472.925 3.750 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1S(=O)(=O)N1CCCC1 9548547 GRXXXEBIEOIEBU-UHFFFAOYSA-N 483.546 3.967 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1C 9637504 PNLAEVOWIKFESG-AWEZNQCLSA-N 490.559 3.709 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c(-c3ccccc3)noc2C)NC(=O)N[C@H]1c1ccc(OC)cc1 9642621 QFQUQJLABMAJQB-QFIPXVFZSA-N 491.500 3.687 0 40 JHAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)NCc1ccc(F)cc1 9751067 MIUNUBPTBQKYTJ-KRWDZBQOSA-N 467.522 3.869 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccccc1OC 9952771 GXVIWXZIYFQRFT-UHFFFAOYSA-N 451.552 3.597 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)n(-c2ccccc2)n1 10588173 KFENQHCSCAWXPB-DEOSSOPVSA-N 482.540 3.704 0 40 JHAB Cc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1 10790644 KCJUZCBLDRSZFD-SFHVURJKSA-N 452.532 3.658 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)COC(=O)Cc1csc(-c2cccc(Cl)c2)n1 11346355 TWEJQIAIFAKTKI-UHFFFAOYSA-N 492.022 3.776 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)sc2c1CC[C@H](C)C2 11905507 ZIHLRHSODRSFEA-LBPRGKRZSA-N 461.609 3.743 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3cc(OC)ccc3OC)nc3c(c2=O)SCC3)c1 12140640 PNZQZLUZGNRRRU-UHFFFAOYSA-N 485.587 3.637 0 40 JHAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1 12140770 GAOOKVULIPZGHB-UHFFFAOYSA-N 486.459 3.635 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1 12477092 KJPCATCIIUHKHW-LJQANCHMSA-N 483.569 3.575 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2cccc(Br)c2)nc2cc(S(N)(=O)=O)ccc21 12627811 ANCSZVIHDDAWLL-NSHDSACASA-N 483.413 3.585 0 40 JHAB Cc1[nH]c2ccc(CNS(=O)(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2c1C 12708247 OLMMVLVJZIUJJB-UHFFFAOYSA-N 475.636 3.684 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12713545 IIMKICUYURKRGG-QHCPKHFHSA-N 463.513 3.848 0 40 JHAB O=C([C@@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12)N1CCc2ccccc2C1 12771974 LTKCQBYZQLKPFL-UGKGYDQZSA-N 457.393 3.925 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 12811913 UJIFCARKJFQQAR-LJQANCHMSA-N 496.593 3.505 0 40 JHAB COc1ccc(CCN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 12856041 JYSQVSVMYILDME-UHFFFAOYSA-N 460.530 3.934 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 13015391 VWZLYDPDSDOQBM-UHFFFAOYSA-N 491.569 3.860 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028705 FIWGPNWCJXDROO-FQRUVTKNSA-N 493.583 3.768 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccco1)Cc1ccco1 13120991 CXUWAXJYGGYQLN-UHFFFAOYSA-N 487.578 3.697 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1C 13128837 PDMKPXSVJLOGFI-UHFFFAOYSA-N 492.571 3.881 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506976 YWPPASLVSWAFLJ-VWLOTQADSA-N 477.536 3.977 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCSCC3)c(=O)[nH]c2cc1C 13511673 ZVTZSNACGXRGGM-HSZRJFAPSA-N 460.607 3.512 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSCc1ccccc1F 13673295 RNZOKRWEJNDOGS-UHFFFAOYSA-N 480.627 3.918 0 40 JHAB CCc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1 14269892 IHLOCMWGGKAFGA-UHFFFAOYSA-N 450.593 3.782 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1C 14412021 NOBAPDSSLHDSIH-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1 15771817 NDWJKPBWCSXAPN-UHFFFAOYSA-N 492.557 3.724 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15968566 YMHOBMDDUHXZBH-IDCDSMMUSA-N 499.998 3.854 0 40 JHAB biogenic COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@H]31)CC2 16036950 KVFNXTACKHFLKO-CXVDLYJHSA-N 455.595 3.908 0 40 JHAB biogenic COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 16038412 JTHFYINJUVSTJX-ZFFYZDHPSA-N 465.509 3.765 0 40 JHAB O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 16401335 RPYVRCYVJROBKS-UHFFFAOYSA-N 463.859 3.801 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 20004670 NILOHOHHYFHDAE-QFIPXVFZSA-N 480.586 3.911 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)nc3s2)cc1 21884609 WOLGDZXEKDTUDO-UHFFFAOYSA-N 495.992 3.507 0 40 JHAB COc1ccc2cc(/C=C/C(=O)OCC(=O)NCc3ccccc3CN3CCOCC3)ccc2c1 21978076 LISNHOQKOYMTAO-YRNVUSSQSA-N 474.557 3.553 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(OC)c2)cc1C 22268450 WYQZNUWCLBEWSC-QHCPKHFHSA-N 468.575 3.931 0 40 JHAB Cc1oc(-c2cccs2)nc1CC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 22476269 USFZVBXSUZKIKP-MRXNPFEDSA-N 464.547 3.698 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1 22526946 NCTJUZBVYXOUGA-UHFFFAOYSA-N 478.549 3.908 0 40 JHAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)NC1CCCCC1 22851326 USVNFHSOFJWYPP-QHCPKHFHSA-N 450.583 3.911 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cn1cnc2sc3c(c2c1=O)CCC3 22985437 MODLQCXDLOAXLU-UHFFFAOYSA-N 498.914 3.716 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OCc4csc(C)n4)cc3)CC2)cc1 25779424 UVQSQTHORKPPJR-UHFFFAOYSA-N 485.631 3.876 0 40 JHAB COc1ccccc1[C@H](CNC(=O)Cc1csc(NC(=O)c2ccccc2)n1)N1CCCC1 27572577 BLCIXEFMJYDFHC-NRFANRHFSA-N 464.591 3.900 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 28616758 CDMFQVRTECVJKR-UHFFFAOYSA-N 498.634 3.620 0 40 JHAB Cc1nc2c(C(=O)N3CCC[C@@H](C)C3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616000 DOZYVRMILCUXHJ-GDBMZVCRSA-N 458.609 3.700 0 40 JHAB CN(C)S(=O)(=O)c1ccc(-c2ccc([C@@H]3Nc4ccccc4C(=O)N3C[C@@H]3CCCO3)o2)cc1 32869784 KAULSWFJWCAZJH-MHECFPHRSA-N 481.574 3.942 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@H]2Cc3ccccc3S2)c1 32878785 MSNHEZKWWOXOCT-JOCHJYFZSA-N 459.637 3.973 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 32899209 UNZKWOQMYKWNEX-UHFFFAOYSA-N 461.540 3.962 0 40 JHAB O=C1CN(C(=O)c2cc(Br)ccc2I)c2ccccc2N1 33028761 XVIHFWSCNPCOLG-UHFFFAOYSA-N 457.065 3.653 0 40 JHAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Cl)cc4)c(=O)n32)cc1 33382147 IGHZJAYAVIIPKA-WLJFKGHSSA-N 482.989 3.849 0 40 JHAB Cc1ccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 33937224 FZMAMIUIEWECLN-IFMALSPDSA-N 452.603 3.956 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)cc1Br 34791466 CHRQYTBZAQSWCG-UHFFFAOYSA-N 497.396 3.910 0 40 JHAB COc1ccc(CCNC(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)cc1 35590193 FHEDKKJFMVZWAA-UHFFFAOYSA-N 479.534 3.920 0 40 JHAB O=C(NCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487432 BVZNQUGBEWHTOP-UHFFFAOYSA-N 476.023 3.842 0 40 JHAB O=c1[nH]c2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)ccc2c(=O)n1Cc1cccc(Cl)c1 38487731 SHTQZYAPPLJQKD-UHFFFAOYSA-N 474.860 3.837 0 40 JHAB COc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCN(Cc5ccccc5)CC4)s3)c2C)cc1 38654983 AGVGVBYYZVFNEE-UHFFFAOYSA-N 488.617 3.974 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1OC 40266197 QIIGATHRCSJFLI-CLJLJLNGSA-N 497.555 3.893 0 40 JHAB COc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)n1 48986920 DEJRJMBRSQVORU-UHFFFAOYSA-N 464.478 3.519 0 40 JHAB CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(CCC2CCCCC2)CC(N)=O)cc1 58222871 YMDNITJFEYRSQK-UHFFFAOYSA-N 459.616 3.681 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 59017469 ZPFZPNSMDBMHAS-FMIVXFBMSA-N 461.609 3.981 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)Nc4ccc5c(C)cc(=O)oc5c4)CC3)cccc2c1 62434749 JMCRRGDQQZRTAR-UHFFFAOYSA-N 491.569 3.997 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccccc3N3CCC(C(N)=O)CC3)[nH]c(=O)c2c1C 62587322 SLTNYWHZEFFFJP-OAHLLOKOSA-N 499.662 3.564 0 40 JHAB COc1ccc(OC)c(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 89432425 XRHZTSYJLMBRCN-KPKJPENVSA-N 460.552 3.539 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 100399161 TUZCWSSTLFAZAL-PMASJOIYSA-N 490.556 3.969 0 40 JHAB CNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 103141902 XIQZMFNLOKUSDP-FPCVCCKLSA-N 461.563 3.541 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2)c1 139105639 HANRBENMXVOJQQ-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 222627226 PZQGSWMKZAXHMT-SFHVURJKSA-N 460.581 3.865 0 40 JHAB COC(=O)c1cn(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc12 222637857 RJBJMZGXDFUDDQ-UHFFFAOYSA-N 450.463 3.593 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 222852912 YMAUQOPPWFICHU-UHFFFAOYSA-N 472.607 3.975 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222978662 QROWUZGIIVMEIP-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB COc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c(OC)cc1Cl 224538195 GEMWXYXCZYRCED-UHFFFAOYSA-N 468.944 3.570 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225096309 IHWGIHLUZIVCHD-QHCPKHFHSA-N 487.666 3.910 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cccc(Cl)c2)cc1 225241880 KWINQHTUSXJPEG-HXUWFJFHSA-N 486.977 3.800 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225486111 WZRKTMDVYCVAOJ-XUZZJYLKSA-N 487.666 3.809 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 225565948 GIOBGOFEHVOWHI-SANMLTNESA-N 476.573 3.777 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225606838 PEKDNSXUEFOOPX-LLMJNHHCSA-N 488.028 3.703 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225689870 QTQUDZIEFPDFTR-HXUWFJFHSA-N 491.629 3.561 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225715600 QRHRJMIACDYJOB-HSZRJFAPSA-N 473.639 3.565 0 40 JHAB COc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 251277432 OQKLYMOELNVDAN-WFXMLNOXSA-N 458.580 3.512 0 40 JHAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN(C)Cc1cccnc1 257215712 CRHMANKKTILNRF-NWFYCVFPSA-N 474.649 3.905 0 40 JHAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2ccc(OC)c(NCc3cccnc3)c2)cc1 257252085 JTMSZTGRZQRMCY-VWLOTQADSA-N 474.561 3.757 0 40 JHAB CC(=O)N1CCN(C(=O)C2(C)CCN(C(=O)c3ccccc3F)CC2)C[C@@H]1c1ccccc1 257257545 KQBOPAJMFFKQGD-HSZRJFAPSA-N 451.542 3.500 0 40 JHAB Cc1cc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)s1 257316565 VGCDZPNDABGMHS-RUZDIDTESA-N 492.085 3.832 0 40 JHAB CCn1c(CCC(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccc(C)nc34)C2)nc2ccccc21 257343608 ZTRNDSVIPTXLEJ-NDEPHWFRSA-N 486.620 3.730 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260949265 JOOFSZZHJJRVIL-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 261043049 KVVNVXOJDFWDJH-PMACEKPBSA-N 491.629 3.541 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1C 408657713 IXMZHQVDLTXDDW-STZQEDGTSA-N 460.530 3.942 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)Nn4c(C)ccc4C)c3)CC2=O)cc1 408681715 IKMATJULGWIXNC-FQEVSTJZSA-N 460.534 3.879 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2 408703203 DZHJWKZXMXWSEC-UHFFFAOYSA-N 485.027 3.665 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 408766736 DPJQREFTHMCSAZ-VLOXRPPESA-N 477.611 3.834 0 40 JHAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409132579 KTSRRNXQAODRSX-BJMVGYQFSA-N 465.119 3.731 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409411831 LTZLWMHVSBWZES-UHFFFAOYSA-N 499.976 3.866 0 40 JHAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585275063 VEUPVAGNQJLSKB-VWLOTQADSA-N 471.985 3.648 0 40 JHAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3ccnc3)Cc3ccccc31)N2Cc1nccs1 643578031 LWDMQQCJZTUMPY-PKTZIBPZSA-N 492.649 3.548 0 40 JHAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)COc4ccccc4)CC[C@H]2CC(=O)N3)cn1 1534646736 RVHYVXCFVGSIHW-SFTDATJTSA-N 474.561 3.742 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1cccc(F)c1)CC2 1549168797 ZFRXJSLVJJKWKA-QHCPKHFHSA-N 463.553 3.681 0 40 JHAB COc1cc(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)c1OC 666690 WEXCEFJGLIBTCW-QGZVFWFLSA-N 462.369 3.898 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1 893091 KNBHIOAAXPNMSF-RUZDIDTESA-N 464.529 3.724 0 40 JHAB Nc1nc(-c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)nc(N2CCOCC2)n1 973957 PQXBNZLPMLLUBP-UHFFFAOYSA-N 473.484 3.835 0 40 JHAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)c12 2159549 WBWXUEXWMMOOLD-GOSISDBHSA-N 457.910 3.898 0 40 JHAB biogenic O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1cccc2nsnc12 2399574 YVAXXKOHENWXIW-UHFFFAOYSA-N 492.542 3.776 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(SC)cc1 2533019 WJMBHQNXQYCGLZ-SQWSFHKJSA-N 471.003 3.784 0 40 JHAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C1=O 2644920 HWUHHVCZVDGDEV-VWLOTQADSA-N 483.590 3.990 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 3218750 CFJXWMLBBKAHIH-SFHVURJKSA-N 476.620 3.904 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1)c1ccc(Br)cc1 4157213 ZWVGSWSQWIJEKM-YQMDMEMYSA-N 480.314 3.800 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 6134137 CIYDUJZAQPKTBJ-LJQANCHMSA-N 492.045 3.766 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@H](C(=O)NC2CCCC2)c2cccnc2)no1 6548875 HSJZTHPOETYPFE-DEOSSOPVSA-N 469.586 3.772 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 6822214 VVBQEWNWLUEGRB-OAQYLSRUSA-N 495.605 3.735 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(N[C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)c2)cc1 8825205 BGMGJSIMVYNFMU-QFIPXVFZSA-N 479.558 3.857 0 40 JHAB O=C(/C=C/c1ccc2ccccc2n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8862114 HCZAENBDRJNOSR-OUKQBFOZSA-N 471.948 3.796 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CCSc3ccc(Cl)cc31)n2C 9112177 RHSFRELBMKIAFX-QGZVFWFLSA-N 493.054 3.763 0 40 JHAB CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NCc4cccnc4)c3)nn12 9187303 WTXOHDOQOILGLU-UHFFFAOYSA-N 490.614 3.989 0 40 JHAB O=C1[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 9216037 ROBUBRPOHAZESY-NPBKEMFKSA-N 476.579 3.820 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303288 DUSPURBOTYCDPV-MGPUTAFESA-N 481.578 3.790 0 40 JHAB Cc1ccc(C2=NN(C(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)[C@@H](c3ccco3)C2)cc1 9338191 HIRWMNZRIWMHRR-JOCHJYFZSA-N 476.558 3.860 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1 9390458 LHKDUQJRNYGICW-UHFFFAOYSA-N 494.013 3.672 0 40 JHAB CCOc1ccc(NC(=O)CN(C)c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)cc1OCC 9465882 IOOXTMZWLFFFQM-UHFFFAOYSA-N 496.955 3.635 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCc1ccccn1 9625980 VUOYMYOGXZIPJP-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB O=c1cc(CSc2nnc(-c3ccncc3)n2C2CC2)nc2ccc(Br)cn12 9666689 MSIVNIGCQDAPKY-UHFFFAOYSA-N 455.341 3.738 0 40 JHAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9834903 TWZYQPHGIYJMJD-AMGIVPHBSA-N 453.498 3.547 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(Br)cc2)c1 10060081 ALDXDFIAKRMEPV-IBGZPJMESA-N 470.327 3.985 0 40 JHAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3C[C@@H]2C)cc1 10327108 PYEQOEXASJGTNN-KRWDZBQOSA-N 464.543 3.794 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnnn2Cc2ccco2)cc1 11678588 RZJWBQGDZCCQQJ-HNNXBMFYSA-N 478.534 3.695 0 40 JHAB CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)CC1 12285479 DOXZMCWQLPGZBO-AREMUKBSSA-N 485.584 3.560 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)c1 12521375 ZNKPJCLIQCHZOU-QFIPXVFZSA-N 471.554 3.668 0 40 JHAB C[C@@H](N[C@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12532438 YLAWPHFNAPVCBL-WOJBJXKFSA-N 481.622 3.725 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 12539854 JZLHPMZTBPLHIC-SFHVURJKSA-N 474.586 3.915 0 40 JHAB C[S@@](=O)c1ccc(C(=O)OCc2ccc(COC(=O)c3ccc([S@](C)=O)cc3)cc2)cc1 12566985 OTBVUEAWALXYSH-MEKGRNQZSA-N 470.568 3.875 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3cccc4ccccc34)C1=O)O[C@H](C)C2 12568963 GAZQVSVMMXBFPF-UULLZXFKSA-N 487.556 3.645 0 40 JHAB O=S(=O)(c1ccc(Cl)c(NC2=NN/C(=C3\C=Nc4ccccc43)CS2)c1)N1CCOCC1 12693108 LENMLLBQEOMMIP-CAPFRKAQSA-N 490.010 3.507 0 40 JHAB COc1ccc([C@@H]2[C@@H](C(=O)N3C[C@H](C)O[C@H](C)C3)CCC(=O)N2c2ccc(OC)cc2)cc1 12779817 XHXPOLXIEXISNG-OTZUMCJQSA-N 452.551 3.824 0 40 JHAB O=C1N[C@@H]2CS[C@H](CCCCC(=O)OCc3ccc(C(=O)Nc4ccccc4)cc3)[C@H]2N1 12779957 FEZACHQFTVYVRQ-SJBKTWHCSA-N 453.564 3.708 0 40 JHAB Cc1cccc(CN2CCN(C(=O)CN(C)CC(=O)Nc3c(Cl)cccc3Cl)CC2)c1 12813921 PEULERRBXDEPRN-UHFFFAOYSA-N 463.409 3.517 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N1CCN([C@H](C)c2ccccc2)CC1 12886949 WTXNXSAGDSHKIS-LJQANCHMSA-N 487.442 3.533 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc12 12999964 GAMLXZGFHNZKBA-UHFFFAOYSA-N 481.043 3.862 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1 13164623 OHQPXWIXGOWHIB-UHFFFAOYSA-N 459.793 3.618 0 40 JHAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507055 FHGRLXMQCUOKFR-RUZDIDTESA-N 474.561 3.800 0 40 JHAB COc1cccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 13649240 MNICRWTVOMYFSL-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COc1ccc(N2C[C@H](c3nnc(NC(=O)CSCc4ccccc4)s3)CC2=O)cc1 13944483 VLKHZADTWIXBBV-MRXNPFEDSA-N 454.577 3.939 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 14079626 UUSHHMKAKGHYIF-UHFFFAOYSA-N 499.637 3.779 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 14155345 FZONFXAEWWCWOY-IBGZPJMESA-N 465.575 3.718 0 40 JHAB COc1cc(C[C@@H]2CC(c3c(Cl)c4c(c(OC)c3OC)OCO4)=NO2)c(OC)c2c1OCO2 15085704 PSFWRNSHRNUBFQ-LLVKDONJSA-N 479.869 3.568 0 40 JHAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 16705719 FWDGHDUEUDLWCL-UHFFFAOYSA-N 454.552 3.873 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1 17270124 LIBKOIPJEBBPRZ-VHXPQNKSSA-N 489.619 3.671 0 40 JHAB O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 17846558 JEYYNTDKZYUVSZ-UHFFFAOYSA-N 452.960 3.982 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1C 22097305 SSJUXDSBKLTBTC-INIZCTEOSA-N 477.517 3.705 0 40 JHAB Cc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccccc1 22427820 IBPMNVCOAMRHAG-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB CCOc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OCC 22458688 LSUWEHKXVWSIIC-LJQANCHMSA-N 495.041 3.897 0 40 JHAB Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)N2CCOCC2)o1 23866009 POVLRHGEFVBQER-OAHLLOKOSA-N 452.882 3.612 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(C)c2)cc1 24436354 SCHGIUAOBCIBPB-UHFFFAOYSA-N 488.587 3.850 0 40 JHAB O=C(c1ccccc1F)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 26212971 NQMDPXPCMXYPAU-OAQYLSRUSA-N 473.548 3.816 0 40 JHAB COc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 26947257 XXMBBHALIHEXDT-SJLPKXTDSA-N 451.972 3.640 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc4c(nc32)CC(C)(C)OC4)c1 27826018 UQDQJCMHBLJTSJ-UHFFFAOYSA-N 492.576 3.562 0 40 JHAB O=C(COc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1)Nc1ccccc1F 27828286 UKEMNQCJQXHVKP-UHFFFAOYSA-N 479.483 3.581 0 40 JHAB COc1ccc(NC(=O)Cc2cn3ccsc3n2)cc1NS(=O)(=O)c1ccc(F)cc1 29796630 GYSORAMAORDHTP-UHFFFAOYSA-N 460.512 3.526 0 40 JHAB COc1cccc([C@@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)N2CCCC2)c1 30926317 XFLGXCSDXBOLLM-HXUWFJFHSA-N 490.530 3.654 0 40 JHAB Cc1csc(CNC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)n1 32882248 TUFXXTZHSYZZSY-UHFFFAOYSA-N 462.641 3.546 0 40 JHAB CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)nc1O 35377932 DWWWXBWFIJZBGJ-UHFFFAOYSA-N 474.340 3.696 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(C(=O)COc3ccc(F)cc3Cl)C2)C1 48251322 WHIXRRKAKPHYPH-FUHWJXTLSA-N 497.995 3.612 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)cc4OC)cc3)CC2)cc1 57317226 YVAMRBWJXOXUAR-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB O=C(O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96115034 BTXZVAVQZUKQOW-MRXNPFEDSA-N 474.421 3.776 0 40 JHAB biogenic COc1cc2c(cc1OC)CN(CCC(=O)Nc1ccc(-n3cnc4ccccc43)nc1)CC2 96223130 MWUGKRJGEGMIOX-UHFFFAOYSA-N 457.534 3.825 0 40 JHAB Cc1ccc(C(=O)[C@H](C)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 101224822 FDMKMXBBGHTKMZ-UAUGWYBNSA-N 483.564 3.774 0 40 JHAB CC[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)C(C)C 104185867 QYIURQHUQVHWLF-LKLHLBHGSA-N 482.687 3.900 0 40 JHAB Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl 144029660 OJKONCJPCULNOW-DYVFJYSZSA-N 465.938 3.909 0 40 JHAB C[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222660948 FZKRQSDJLGJAOE-KRWDZBQOSA-N 470.522 3.670 0 40 JHAB COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 222863688 ZQKNAKPHKHWIFL-UHFFFAOYSA-N 452.576 3.765 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 222899447 BTPRJLXMCAUKID-RTBURBONSA-N 495.601 3.979 0 40 JHAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 222945287 DQHITXFCMZGCOI-UHFFFAOYSA-N 492.627 3.691 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222985606 ZBWBOKZJMYTFBK-NRFANRHFSA-N 473.639 3.566 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223578258 UGKBJYNPYGLBLF-JOCHJYFZSA-N 494.057 3.830 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 223737211 UXXTVOMZPBWIMI-FGZHOGPDSA-N 465.531 3.966 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224455090 FLQWINORBHUFEP-UHFFFAOYSA-N 470.620 3.818 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccc(CN3CCOCC3)c2)ccc1C 224722999 XCWIYAZBQJHKEO-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224792045 ZJBSAZXNBHYRCP-LJQANCHMSA-N 494.057 3.666 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1 225927259 NECXUAYQKIKHFF-QHCPKHFHSA-N 450.560 3.619 0 40 JHAB CN(c1ccccc1)c1ccc(C[C@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)nn1 257225851 FIDOTLDODVVCNO-HXUWFJFHSA-N 453.550 3.920 0 40 JHAB NC(=O)CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 257240528 HTYPYHVMUBSTTP-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB Cc1cc(Nc2cc([C@H]3CN(C(=O)C4(NC(=O)OC(C)(C)C)CCCCC4)CCO3)nc(C)n2)[nH]n1 257280853 OMRAXFJXBHRCIH-LJQANCHMSA-N 499.616 3.688 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408673975 YCIMQEXIEJSXKT-ONGXBYRLSA-N 464.905 3.754 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 408714314 OAPPTLBRFWDVKN-UHFFFAOYSA-N 470.595 3.622 0 40 JHAB COCCCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409064271 BWOSRRDVMZTQPD-UHFFFAOYSA-N 479.813 3.990 0 40 JHAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)c1 409126310 BFDGDIWBLNRBHV-INIZCTEOSA-N 481.578 3.602 0 40 JHAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409157604 MYXWGMZPSSDIBT-CXUHLZMHSA-N 491.319 3.588 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OC 409202115 OYKHLGUBQIPMLU-PXLXIMEGSA-N 497.573 3.606 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCC(=O)O 409210078 HZLXALTWUYWAAF-WQRHYEAKSA-N 470.503 3.532 0 40 JHAB COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1OC 604404537 PDDXPCOAIFNJOY-HHHXNRCGSA-N 499.567 3.958 0 40 JHAB biogenic CC(C)N1CCC(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCCC2)CC1 643558917 WNPNLEQFKRJELQ-UHFFFAOYSA-N 450.023 3.924 0 40 JHAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2scnc2C)Cc2cc(F)c(F)cc21 643581231 GASCCAAKPSNOND-UHFFFAOYSA-N 450.555 3.841 0 40 JHAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@@H]1CCCO1)NCc1ccccc1 915315 PJIRXZRGHDFLJL-FQEVSTJZSA-N 455.559 3.617 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918418 HSHLQZXDXTXGEH-UHFFFAOYSA-N 478.570 3.979 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cc(Cl)ccc3C)cc2c1 1221942 ZFHLMGSFYBOSRD-FQEVSTJZSA-N 476.982 3.868 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 1372856 XFZGEPGZLDLGOQ-UHFFFAOYSA-N 484.535 3.913 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 2120899 HXHNOGNCTYDUDW-WLJFKGHSSA-N 482.627 3.955 0 40 JHAB CCOC(=O)N[C@H](N(O)[C@@H](NC(=O)OCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 2316887 XGBQYRHWLIGOQH-PHDIDXHHSA-N 469.964 3.562 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c1C 2632669 VLFGIZQXJBXMEU-UHFFFAOYSA-N 485.650 3.796 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 3217795 AFVQJRALRJLSPF-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCn1nnc2ccccc2c1=O 3414284 KHLRUAGHDIPZRA-ZHACJKMWSA-N 470.316 3.866 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCOC)cc2c1 6196672 IDAPAWDSIGHZAU-UHFFFAOYSA-N 457.571 3.979 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cn(-c2ccccc2)nc1-c1cccnc1 8724262 MKDGARKCEHQQNN-UHFFFAOYSA-N 473.558 3.971 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(c3ccc(F)cc3)CC2)=N1 8758288 YXNQETJITAXCFH-DEOSSOPVSA-N 487.535 3.623 0 40 JHAB COc1cc(CN(C[C@H]2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc(OC)c1OC 8917591 BNGDDGHVWDHMCU-GOSISDBHSA-N 453.491 3.640 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1N1CCN(c2cccc(Cl)c2)CC1 8962945 ZCVHOBMWOZORFU-UHFFFAOYSA-N 452.942 3.698 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCC2)c1 9127592 TXPJZSDTTGQZPF-UHFFFAOYSA-N 493.010 3.543 0 40 JHAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)cc1Cl 9152140 CNLXMEFYKFDNPR-UHFFFAOYSA-N 493.010 3.901 0 40 JHAB COc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1NS(=O)(=O)c1ccc(F)cc1 9285240 KDDCYYMDXNSDPO-UHFFFAOYSA-N 476.555 3.773 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9365877 RHCXJHSORAJUQT-UHFFFAOYSA-N 498.634 3.580 0 40 JHAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9380910 FATVDJBVQIZQTA-XMMPIXPASA-N 499.614 3.915 0 40 JHAB COc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccccc1Cl 9405126 UPJMJHYYEXNBLR-UHFFFAOYSA-N 467.938 3.628 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)NCc1cccnc1)CC2 9418460 MZGBFHBKCBMYCX-SSOJOUAXSA-N 492.551 3.600 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCN(c2ccccc2)CC1 9468562 YYGHZRUDXNACEG-JOCHJYFZSA-N 481.597 3.704 0 40 JHAB O=C(NCC1CCCCC1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9491185 MHJYCTYOSLVQFT-UHFFFAOYSA-N 459.587 3.647 0 40 JHAB Nc1cc(=O)nc(SCC(=O)N2CCCc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9518793 KDRXFBMPXJJMST-UHFFFAOYSA-N 460.481 3.905 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)cc1 9591144 DEAOYJAOCYZXFX-SANMLTNESA-N 457.486 3.597 0 40 JHAB COc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 9613502 GEJUAEDATLKOBW-NRFANRHFSA-N 485.537 3.841 0 40 JHAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1-n1cncn1 9711855 ONDVIFZQJKRGJN-LJQANCHMSA-N 453.930 3.858 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)C[C@@H](C)O1 9768087 FZPSNVMNTJWLCA-ZIAGYGMSSA-N 458.458 3.635 0 40 JHAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1nc(-c2cccs2)cs1 9821009 VSOHLKPRBYLTTI-UHFFFAOYSA-N 450.563 3.636 0 40 JHAB O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2 9855516 VZAZDXQSSXVMQT-UHFFFAOYSA-N 458.445 3.782 0 40 JHAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 10322083 HJXXYZPNKPFVLH-UHFFFAOYSA-N 485.569 3.801 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CCC(C(C)(C)C)CC3)CC2)cc1 11527513 WIDNVPWAKOAUOI-UHFFFAOYSA-N 463.644 3.767 0 40 JHAB O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12760888 GELHYIZEBDUQSX-UHFFFAOYSA-N 465.453 3.507 0 40 JHAB Cc1cc(=O)n2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)sc2n1 12791143 VPPAPRNUFHBEOC-OAHLLOKOSA-N 474.999 3.843 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-n2nncc2-c2ccc(C)cc2)cc1 12893945 QYKRGIQMZFEWFR-UHFFFAOYSA-N 491.573 3.754 0 40 JHAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1nc(-c2cccs2)n(-c2ccccc2)n1 12909014 JMDHPIFDOOMHAV-SFHVURJKSA-N 465.604 3.861 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ncccc3c(=O)n2CC)sc2c1CC[C@H](C)C2 12976711 MSALOZDPQXLXJW-ZDUSSCGKSA-N 486.619 3.905 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)cc1 13030870 LMAPWVCCALBAIU-AREMUKBSSA-N 486.576 3.772 0 40 JHAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 13068999 KTEDUTAQLNPCGT-UHFFFAOYSA-N 493.629 3.753 0 40 JHAB O=S(=O)(c1cccc(-c2nn(CN3CCC[C@@H]3c3cccs3)c(=S)o2)c1)N1CCOCC1 13070078 GAMISBICPNFTGU-GOSISDBHSA-N 492.648 3.750 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)sc(C)c1C 13146294 DNQVRAPWQSIYSO-UHFFFAOYSA-N 463.537 3.950 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1 13597779 BPTQYFJQMGCOQZ-UHFFFAOYSA-N 490.636 3.630 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13686414 ISDHSKCCIVLFKG-DEOSSOPVSA-N 497.592 3.982 0 40 JHAB COc1ccc(C(=O)CCC(=O)OCC(=O)c2cccc(I)c2)cc1 13898314 BTEOXKDBSMCHCI-UHFFFAOYSA-N 452.244 3.689 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1SCC(=O)NCc1ccccc1CN1CCOCC1 14096001 JARSLKJRDLETNI-UHFFFAOYSA-N 450.608 3.730 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)C1 14108353 UKLGVHPOSUBDHH-GBXCKJPGSA-N 496.007 3.999 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc2Cl)C[C@@H](C)O1 14128625 RQRWATXWGLBEMP-IYBDPMFKSA-N 475.998 3.592 0 40 JHAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 14202450 PVXPOOHNSYDGLO-FQEVSTJZSA-N 481.622 3.594 0 40 JHAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 14582706 HWDPIZZWHMUWBI-UHFFFAOYSA-N 460.606 3.867 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1C 15972607 DBRCBXYGORSSPH-YTEUAAESSA-N 490.563 3.952 0 40 JHAB COc1cc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)c(OC)cc1Cl 16194757 BGNRDUCNRANEOR-XDJZYPBNSA-N 489.911 3.993 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 16226958 MUINOKQEECGVHV-UHFFFAOYSA-N 495.425 3.957 0 40 JHAB COc1cc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)ccc1OCCC(C)C 16805680 LIWQTWQRXUSWKJ-UKKLRFBMSA-N 479.558 3.645 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)CC2)cc1C 20018363 NABJPRNRBLCLIF-GOSISDBHSA-N 490.622 3.689 0 40 JHAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20219650 ZPGUMXAKWVQDND-DEOSSOPVSA-N 462.546 3.849 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 20455180 UZMKSYHOJHABAU-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3sccc3C(N)=O)c2Cl)cc1 21457779 VFRWNOSFZOVZRG-BQYQJAHWSA-N 472.954 3.557 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2ccc(OC)cc2OC)N2CCN(c3ccccc3F)CC2)c1=O 22697368 GXEFWPKLSJCWKA-SANMLTNESA-N 481.568 3.950 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)C[C@H](N2CCN(Cc3ccc(Cl)s3)CC2)C1=O 22931704 QCDUOQGZPAWBJF-INIZCTEOSA-N 454.379 3.513 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)c3ccccc3OCc3noc(C)n3)CC2)c(OC)c1 23670753 UWFHNBBFOQPCPF-UHFFFAOYSA-N 465.506 3.912 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCCO3)S(=O)(=O)c2ccccc2)cc1 23714173 ZZDUDBBRKPFFFN-UHFFFAOYSA-N 468.531 3.691 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1F 23737749 PVVWRKKZCVTFSC-UHFFFAOYSA-N 489.547 3.708 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCC3)CC2)c1 24612353 NQAZFVRUASPGMM-UHFFFAOYSA-N 483.634 3.802 0 40 JHAB CCOc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1 25320313 LKXOGNYOSWNONW-UHFFFAOYSA-N 467.591 3.817 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 26927738 JLBJPCXWFSHUSZ-OAHLLOKOSA-N 468.497 3.964 0 40 JHAB COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 30855861 ZVQJQAFIACFNFG-UHFFFAOYSA-N 472.592 3.775 0 40 JHAB O=C1N[C@H](c2ccc(F)c(Br)c2)C(=O)N1C[C@@H](O)COc1c(Cl)cccc1Cl 32932979 XGRRPHANEPHJOX-MEBBXXQBSA-N 492.128 3.928 0 40 JHAB Cc1nc2c(C(=O)NC3CCCCC3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 35683015 ZWDGVXKWLROQSI-LJQANCHMSA-N 452.580 3.829 0 40 JHAB O=C(NC1CCCCC1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487428 JYDBIOPNTAMFLL-UHFFFAOYSA-N 468.044 3.975 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1 38700043 OUVBVMGFXPGFRV-UHFFFAOYSA-N 463.559 3.782 0 40 JHAB CSc1nn(CN2CCC[C@@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c(=S)s1 40149230 WYVNVMICZKZOCN-LSDHHAIUSA-N 487.717 3.581 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44871969 VTBYWNCNZLWVTN-SFHVURJKSA-N 464.031 3.715 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44875227 GPUHJBLCRATQDI-HHHXNRCGSA-N 497.705 3.963 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5Br)no4)ncn3n2)cc1 48986243 AXJZRWUKJTYUSI-UHFFFAOYSA-N 493.321 3.818 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1Cl 49009079 KAEAVTNZTPMYFA-UHFFFAOYSA-N 499.980 3.968 0 40 JHAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NC5CCCC5)C4)nc23)c1 49421334 POQVFNCYDHXGSY-INIZCTEOSA-N 452.580 3.935 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 57640773 SPOQJLIIRNDPRV-GMAHTHKFSA-N 462.554 3.749 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CCCN(Cc4ccccc4)C3)CC2)cc1C 58169183 CAMNNWYLONNASP-DEOSSOPVSA-N 483.678 3.733 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C)c(Cl)cc3OC)[nH]n2)cc1 67244821 BUWITHBJXRRNMG-UHFFFAOYSA-N 464.931 3.832 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccc(C)cc5)CC4)ccn3n2)cc1 67262537 LIFCYVFAPRBGME-UHFFFAOYSA-N 485.588 3.609 0 40 JHAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NCc1ccc(F)cc1 67289108 NJFFJDCZAFFIII-UHFFFAOYSA-N 483.297 3.783 0 40 JHAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cnn3cccnc23)cc1 95474851 UUMACTMJQLJPCJ-OAHLLOKOSA-N 455.426 3.658 0 40 JHAB COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 96114467 DBRYXBBNZJPTKV-KRWDZBQOSA-N 488.448 3.864 0 40 JHAB biogenic COc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)c(OC)c1OC 96118135 NKQAOOUASLBYIM-CWTRNNRKSA-N 463.556 3.519 0 40 JHAB COc1cc([C@@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc(Cl)cc2)c(OC)c2c1OCO2 96336012 WUZLSOXTZFEBAT-UTKZUKDTSA-N 485.876 3.879 0 40 JHAB COc1ccc(CCNC(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)cc1OC 98211321 CZNPXPQTTPQBFT-UHFFFAOYSA-N 450.470 3.720 0 40 JHAB CCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21 100502089 HWUIPHCBRQKSOT-UHFFFAOYSA-N 460.534 3.947 0 40 JHAB Cc1cccc(CN2CCN(C(=O)C34C[C@@H]5C[C@@H](C3)CC(n3cnc(Br)n3)(C5)C4)CC2)c1 102572582 ZEBGOEVICGKTKY-SKGAXEKPSA-N 498.469 3.989 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)COC(=O)CCC(=O)Nc3nnc(C)s3)cc2)cc1 138953560 ZTEWLGBKUKQYQS-UHFFFAOYSA-N 454.508 3.848 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222761636 JOOFSZZHJJRVIL-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223016339 NTCHSJIBURNKEC-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223767855 ZITNZTBZDFOUDV-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224126435 FYSKBGFYPXBBDU-XMMPIXPASA-N 499.677 3.936 0 40 JHAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)S(C)(=O)=O)c1 224225392 CEAFWHLEVORZQP-UHFFFAOYSA-N 463.559 3.869 0 40 JHAB C[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224508428 YNGJGZVOWSRQOP-QGZVFWFLSA-N 483.556 3.772 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 224715032 IQDGUNAXEMSPMB-UHFFFAOYSA-N 474.501 3.585 0 40 JHAB Cc1ccccc1OCCNC(=O)CCCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O 224864933 QTWHBCBAHRDONF-UHFFFAOYSA-N 458.502 3.755 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1 225497243 CEIUXKHQQBVUGS-BJKOFHAPSA-N 454.559 3.879 0 40 JHAB CC(=O)N[C@](F)(Cc1ccccc1)C(=O)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1 257218887 DESJIKSHNSPKMW-AZGAKELHSA-N 464.516 3.915 0 40 JHAB CCc1noc(CCC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)n1 257226403 FKNFVBPHBINDLJ-UPVQGACJSA-N 490.604 3.909 0 40 JHAB COc1ccccc1[C@@H]1CN(CC(=O)NC(c2ccccc2)c2ccccc2)CCN1C(C)=O 257252820 JWFHGQDJQVTWOK-VWLOTQADSA-N 457.574 3.806 0 40 JHAB CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H]3[C@@H](C)C(=O)C[C@H](c5ccco5)N3C(=O)[C@H]24)cc1 257361250 RWISOSJGNMQOPH-JAPNCJMDSA-N 460.530 3.842 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1)Nc1ccccc1 260851039 CQOIJDNPDWMBFS-CTUHWIOQSA-N 461.591 3.673 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 260899909 QRVJHMXNBWCPGE-HXUWFJFHSA-N 473.639 3.542 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261007333 SWHOKQLSKRTMOH-MOPGFXCFSA-N 494.057 3.601 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1 408653570 IMSYLPZWUBYGBL-CYBMUJFWSA-N 495.757 3.954 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5C)C4)cc3)C(=O)[C@@H]2C1 408655369 HAWTVUXAHUQAAQ-BVYCBKJFSA-N 458.514 3.799 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 409266114 JRTVJGUKDMKTKF-UHFFFAOYSA-N 458.367 3.538 0 40 JHAB Cn1c([C@@H](Cc2ccccc2)NC(=O)[C@H]2CC(=O)N(CCc3ccc(O)cc3)C2)nc2ccccc21 526052564 NSVFCNQDCWVOBX-WIOPSUGQSA-N 482.584 3.770 0 40 JHAB CCN1CCC[C@H]1CNC(=O)c1ccc(Oc2ccc(C(=O)NC[C@@H]3CCCN3CC)cc2)cc1 580595521 KANRWYPSZJYOHJ-ZEQRLZLVSA-N 478.637 3.907 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3cccc(OC)c3)ccc21 643584246 JMESSQRBFOVTAF-UHFFFAOYSA-N 467.610 3.701 0 40 JHAB COc1ccc(NC(=O)N2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cc1 1549174401 DCCOHHQPKNYLDU-QHCPKHFHSA-N 478.593 3.798 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 950508 VVXDWXNKEJFJQS-UHFFFAOYSA-N 456.498 3.883 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccccc1OC 2120130 KLDXTHYCFPMPFH-PZHBDVNGSA-N 480.611 3.529 0 40 JHAB COC(=O)[C@](NC(=O)c1ccccc1F)(Nc1cc(C)nn1-c1ccccc1)C(F)(F)F 2337104 FHZRICVWRLYMFX-HXUWFJFHSA-N 450.392 3.593 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(C)ccc32)cc1 2691687 WSJBZYSGRMFGPX-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB CC(C)CNS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)c(Cl)cc1Cl 3248109 KQFFUOBWOYBHRB-UHFFFAOYSA-N 459.351 3.586 0 40 JHAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2cc(S(N)(=O)=O)ccc21 3345514 ILNHOZPMWNBIQG-LBPRGKRZSA-N 468.004 3.652 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)cc1 3352842 XCSQYMAKEMCDFT-IBGZPJMESA-N 453.322 3.938 0 40 JHAB COc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cc4cc5c(cc4nc3Cl)OCO5)C2)cc1 4171895 GXNXKWKPFNKWPV-SFHVURJKSA-N 459.911 3.736 0 40 JHAB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 6135587 FWQAUEOJGQKHLJ-UHFFFAOYSA-N 467.595 3.753 0 40 JHAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 8680667 WIQXQJMETFLULN-JOCHJYFZSA-N 456.612 3.692 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4F)n3N)cc2)cc1 8704316 PIYUDSCJFMVXRE-UHFFFAOYSA-N 492.536 3.790 0 40 JHAB O=C(O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 8769033 WKMPZKJYBHHNHK-UHFFFAOYSA-N 457.533 3.545 0 40 JHAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 8825362 DTICXNFHICCGFZ-UHFFFAOYSA-N 455.580 3.563 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2Cl)CC1 8831642 ATUZOBGCFAEEPM-VQHVLOKHSA-N 460.987 3.908 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9236756 HOKGUDIMWXNSRH-IRXDYDNUSA-N 478.347 3.895 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O 9415327 RRUJJFNYEAUFCN-UHFFFAOYSA-N 474.355 3.922 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NC(=O)NCc1ccco1 9545643 KOLSLMGXLICXPC-UHFFFAOYSA-N 451.483 3.785 0 40 JHAB COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3OC)CC2)cs1 9573672 RUJSHAUPVUAXDM-UHFFFAOYSA-N 481.578 3.696 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1 9632124 IZCYBWHHPNYWFK-UHFFFAOYSA-N 456.568 3.781 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCS[C@@H]1c1ccccc1F 9739282 OXMZEYLPPHQNOE-JOCHJYFZSA-N 499.637 3.668 0 40 JHAB Cc1ccccc1OCc1nnc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)n1-c1ccccc1 9953251 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452.548 3.719 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019054 JAAVIYDWOOCEFG-OAHLLOKOSA-N 451.552 3.595 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)C[C@@H](N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 15470156 BOPKCJZOTUIJOG-HXUWFJFHSA-N 455.942 3.640 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1C 15576742 LWIZWECFEYTGLU-HSZRJFAPSA-N 484.618 3.839 0 40 JHAB CCCCOc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1 15780687 DYSLQJFGIVRWEJ-UHFFFAOYSA-N 490.597 3.966 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)CCC5CCCCC5)CC4)ncnc32)cc1 15884069 DMAOBIBXKOXGLH-UHFFFAOYSA-N 463.586 3.618 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 19930847 LITRVNIPUOLYPL-WMZHIEFXSA-N 482.602 3.779 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 20019150 XZYBCIHUTYEDDR-RTBURBONSA-N 498.601 4.000 0 40 JHAB COc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCc3ccccc3C2)cc1 20121509 YNLXJNJOYCXENE-RUZDIDTESA-N 489.601 3.569 0 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C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)CC1 25064727 DCMQJRSNPYJYIQ-QFIPXVFZSA-N 490.677 3.861 0 40 JHAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1ccc(Cl)cn1 25065822 JBLRLOJLCOFQOL-AWEZNQCLSA-N 488.953 3.746 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)N1CCN(c2ccccc2)CC1 26109130 YXHCFZKSZQFMRW-UHFFFAOYSA-N 496.460 3.884 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCN2Cn1cc(C(F)(F)F)cc(Cl)c1=S)N1CCOCC1 26641348 LTFCSWZEUNDBLE-UHFFFAOYSA-N 493.960 3.931 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCOCCOc1ccccc1 27531795 HRAHBSSZDKVGMI-BWAHOGKJSA-N 488.565 3.940 0 40 JHAB O=C(COc1ccc(Cl)cc1-n1cnnc1)Nc1ccc(I)cc1 32646781 GVKQXXAAZBFXQU-UHFFFAOYSA-N 454.655 3.543 0 40 JHAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N3[C@@H]2CC(C)(C)C[C@@]1(C)C2 36369719 VWPPQABJUJNTQG-FQHLQPMKSA-N 476.577 3.610 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cc(OC)ccc5OC)n4ccn3n2)cc1 38487005 FAWCQNBTRYWETM-UHFFFAOYSA-N 490.545 3.801 0 40 JHAB Cc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5ccccc45)ccc32)c1-c1ccccc1 40391034 GJGCJDQUFKHWAN-UHFFFAOYSA-N 476.496 3.717 0 40 JHAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccccc1C(F)(F)F 40477139 CVSKGPUAPLQIJR-UHFFFAOYSA-N 496.371 3.713 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 57316489 UBVCOISBGBOYTE-VGOFMYFVSA-N 480.634 3.916 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2nnn(-c3cccc(OC)c3)c2-c2ccncc2)CC1 67262956 VJPWRVFBSNKSGG-UHFFFAOYSA-N 484.560 3.699 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N(C)C5CCCCC5)c(=O)n4ccn3n2)cc1 67290717 YXNYMIMZHMAVQC-UHFFFAOYSA-N 476.581 3.781 0 40 JHAB CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 203550889 ZLVXBBHTMQJRSX-SOBDBLMYSA-N 465.638 3.553 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222623143 ZIVBGTCHVHMMED-OAQYLSRUSA-N 498.020 3.577 0 40 JHAB CC[C@@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222635369 OYTJLAOGTTXOSL-SFHVURJKSA-N 478.954 3.975 0 40 JHAB 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Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 224986222 ZGOOFBSASTVQSL-QFIPXVFZSA-N 499.677 3.670 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225083741 ZCHQGVTTYTVSSY-NRFANRHFSA-N 494.057 3.748 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 225385968 MRHDYBKOYUPGPF-DHIUTWEWSA-N 490.614 3.816 0 40 JHAB Cc1cccnc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257262862 LNHDSEBFVWCYSU-UHFFFAOYSA-N 485.028 3.509 0 40 JHAB O=C(O)c1cccc(F)c1OCC(=O)N(Cc1cccc(F)c1)Cc1ccc2c(c1)OCO2 257291544 QHMBUSDKXOYLGA-UHFFFAOYSA-N 455.413 4.000 0 40 JHAB CCn1cc(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c(=O)c2cc3c(cc21)OCO3 257360787 HJDYTPQRSBDNJD-BFFCPOFVSA-N 475.589 3.785 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1O[C@@H](C)CC 409148824 SHJYNKVYCONOJG-QCUKBLKESA-N 482.986 3.811 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)c1 409339918 ZVUPLYNFPHXWOI-MHWRWJLKSA-N 494.310 3.975 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)c1 585273967 HKYOCTJDOHRILO-NDEPHWFRSA-N 479.621 3.865 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)c1 585288069 VLMIBVLHTYOJFC-YTMVLYRLSA-N 493.648 3.908 0 40 JHAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)COc2cccc(N(C)C)c2)Cc2ccccc21 643555243 WUCNZYNZWAMHND-UHFFFAOYSA-N 480.653 3.875 0 40 JHAB O=C(c1csc(-c2ccccc2)n1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556117 HAUPDJZTCWDOAF-HHHXNRCGSA-N 491.613 3.943 0 40 JHAB CC(=O)N1CCC(N2CC[C@H]3CC(=O)Nc4cc(C5CCOCC5)ccc4OCC[C@H]3C2)CC1 1534646934 XBRKXXPXUBSKGQ-GOTSBHOMSA-N 469.626 3.641 0 40 JHAB CC(C)=CCSc1nc2ccsc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889062022 NIJPEKYTAVLSQR-KRWDZBQOSA-N 468.604 3.635 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3nc4ccccc4n3)Cc3ccccc31)N2CC 2037940817 IVSBCODJKNJPLG-PKTZIBPZSA-N 488.636 3.850 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 915073 IDZLYWXUPAXIPR-UHFFFAOYSA-N 464.543 3.936 0 40 JHAB COC(=O)[C@H](C)SC1=Nc2cc(OC)c(OC)cc2C2=NC(=O)[C@@H](CC3CCCCC3)N12 1394615 CPVRMDIAWSEXJL-SUMWQHHRSA-N 459.568 3.927 0 40 JHAB COC(=O)[C@@H](C)SC1=Nc2cc(OC)c(OC)cc2C2=NC(=O)[C@H](CC3CCCCC3)N12 1394618 CPVRMDIAWSEXJL-DYVFJYSZSA-N 459.568 3.927 0 40 JHAB O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccc2c(c1)OCO2 2973744 VRSOVINVVCTIHV-UHFFFAOYSA-N 476.352 3.647 0 40 JHAB COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cc(OC)cc(OC)c2)cc1 3223951 LUFNBDNINRBVAU-UHFFFAOYSA-N 460.486 3.655 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1 3224461 YKYDMBIPDRBPLF-CQSZACIVSA-N 487.559 3.691 0 40 JHAB Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 3430947 KJXICQJHCZIZDI-UHFFFAOYSA-N 478.998 3.686 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1ccc(C(=O)OC)o1 3573348 JXJMWEMJXWYXSF-UHFFFAOYSA-N 463.442 3.618 0 40 JHAB COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1 8623766 NRXQFLQJVMIGAL-VXKWHMMOSA-N 492.595 3.996 0 40 JHAB biogenic,in-vitro COC(=O)C1=C(C(=O)OC)[C@H](c2ccc(OCc3ccccc3)cc2)c2sc(=O)[nH]c2S1 8752042 WUWGOOLUVKGKGQ-INIZCTEOSA-N 469.540 3.853 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)n[nH]2)c1 8845439 NRTUCVQEUWTUCT-AWEZNQCLSA-N 466.563 3.802 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 8848268 RNLOSEWGVJDRRP-UHFFFAOYSA-N 456.495 3.871 0 40 JHAB Cc1ccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc2c1C 8860331 BQTNVQMBEFCFNI-UHFFFAOYSA-N 461.584 3.565 0 40 JHAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2sccc2[C@H]1c1cccs1 8924234 NNESRGJVEFJYGI-NRFANRHFSA-N 492.619 3.758 0 40 JHAB COc1ccc(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9060743 QMLKKNXQTGCRMW-IAGOWNOFSA-N 470.975 3.771 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)Cc2cccs2)c(=O)[nH]c(=O)n1Cc1ccccc1 9126298 ZPLFLLUXXCPFQK-UHFFFAOYSA-N 464.591 3.695 0 40 JHAB O=S1(=O)CC[C@@H](N(C[C@H]2CCCO2)S(=O)(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1 9169751 QJXFCJQKDIQKGJ-HNRGCMDKSA-N 493.691 3.511 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)cc1 9187633 KMKNDYNUEUCKDM-UHFFFAOYSA-N 470.577 3.594 0 40 JHAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9192791 JGAPEIZMPZZVAT-UHFFFAOYSA-N 465.941 3.539 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1C1CC1 9218241 PXAIZAPCPFISMN-UHFFFAOYSA-N 463.629 3.605 0 40 JHAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1C 9302347 VMSNGQWAVVWWDX-ZJRYTYELSA-N 471.602 3.622 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O 9315406 RODILGTZMUKMKU-XMHCIUCPSA-N 454.577 3.661 0 40 JHAB C[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9335827 XBPLWMYKQFEXGS-QGZVFWFLSA-N 452.536 3.660 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccc(C)cc2)cc1 9392257 NDCUCUFAEMJLGB-DEOSSOPVSA-N 499.614 3.915 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1ccco1)CC2 9418815 YCURZZRLAAQRSL-VWLOTQADSA-N 463.534 3.660 0 40 JHAB biogenic CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435295 WBDYSAAOWBCRKU-UHFFFAOYSA-N 487.597 3.534 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N(C)Cc4ccc5c(c4)OCCO5)c(=O)c23)cc1 9501784 DXUVSCJLQXXKGG-UHFFFAOYSA-N 461.543 3.863 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9587942 VWUZHUNQOWYAFH-IBGZPJMESA-N 455.605 3.604 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(Cl)cc1Cl 9633305 IBZLNOKLAVYENU-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1 9633497 ZJNFZVAJAGBHOH-LVMGUKCRSA-N 493.585 3.903 0 40 JHAB O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 9729008 WXTYRYJOCHGGTA-UHFFFAOYSA-N 452.363 3.550 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)nc3ccccc32)cc1 9798155 INNKYTYTWVHSDJ-UHFFFAOYSA-N 498.583 3.684 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)cc1 9905544 YKJDTLHVKODMFT-FQEVSTJZSA-N 455.902 3.885 0 40 JHAB COc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1 9907363 SPMNKASCDAPGPJ-UHFFFAOYSA-N 462.506 3.559 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(CN3C(=O)C(=O)N(CCC4=CCCCC4)C3=O)cs2)cc1 9908852 VUTGOQXEVFNQTO-UHFFFAOYSA-N 466.563 3.814 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C#N)c1 9973678 NDSLRYBWCYSRMK-PKTZIBPZSA-N 486.480 3.649 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCc2c(sc3ncnc(N)c23)C1 10037412 QCUXJGZGGJMKEA-KRWDZBQOSA-N 478.405 3.920 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3c(C)cc(Cl)cc3C)CC2)cc1 10567570 ADSAACIFDQRKDO-UHFFFAOYSA-N 450.988 3.614 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)C[C@@H]3Sc4ccccc4NC3=O)CC2)c(OC)c1 11919003 UBZLZRKAYRPWNN-NRFANRHFSA-N 454.548 3.831 0 40 JHAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 12580925 RFWOUJXGNSCSPL-SIBVEZHUSA-N 455.562 3.981 0 40 JHAB Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c(C)c1 12606883 VCXMWIQEXYEJOE-UHFFFAOYSA-N 457.596 3.567 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)c1 12758899 XGGYWLAYRZAHOD-HSZRJFAPSA-N 455.605 3.585 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(CC(F)(F)F)[C@@H](C)C3CC3)n2CC(=O)O)cc1 12778976 MZBUIFLBFMXTEB-ZDUSSCGKSA-N 456.490 3.620 0 40 JHAB O=C(CNc1ccccc1C(=O)Nc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12825431 VPNGHNICGYPZNO-UHFFFAOYSA-N 496.564 3.913 0 40 JHAB C[C@H](Sc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12854491 ARIYPFWLOIPXSB-UWJYYQICSA-N 495.605 3.787 0 40 JHAB COc1ccc(OC)c2c1CN(C(=O)CCc1c(C)nc3c4ccccc4nn3c1C)C[C@@H]2O 12973498 SVKCSYSKFQUJLU-NRFANRHFSA-N 460.534 3.525 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(F)c(F)c3)C2=O)cc1 13018210 BWJUNCCZNGGUHD-UHFFFAOYSA-N 466.440 3.660 0 40 JHAB COc1ccc(C2=NN(C(=O)COC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)[C@@H](c3ccco3)C2)cc1 13076373 LZIYLWROSHBEFU-JVXMTQNBSA-N 464.518 3.905 0 40 JHAB O=C(c1ccc(F)cc1F)N1CCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)CC1 13083105 IYPPWZDVBQCIPP-UHFFFAOYSA-N 484.894 3.927 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 13129754 UPNMYYLXCLRFMB-UHFFFAOYSA-N 464.031 3.765 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccccc1Br 13388825 NUYNAIBMPDVYRY-UHFFFAOYSA-N 477.833 3.777 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13506573 VUTCRUNFLCLORS-RUZDIDTESA-N 493.535 3.990 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccccc1 13646126 SKZXKFZZUFXSBN-UHFFFAOYSA-N 480.030 3.536 0 40 JHAB COc1ccc(S(=O)(=O)NCCCc2ccccc2Cl)cc1I 13673681 YEWJWUOGJHZOIR-UHFFFAOYSA-N 465.740 3.864 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1 14084713 UQJSBZCIDKKULT-HHHXNRCGSA-N 478.593 3.872 0 40 JHAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14405780 YHPLEDUQVOISEK-UHFFFAOYSA-N 465.984 3.522 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 14917842 KVZPFSXYCJDESD-QGZVFWFLSA-N 469.529 3.656 0 40 JHAB Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)cc1 17207886 SVVKDLXRFBVMDN-UHFFFAOYSA-N 485.654 3.836 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc3ccccc3n2)CC1)Nc1ccc(OC(F)(F)F)cc1 18129712 XFZJLVUFUYVIAK-UHFFFAOYSA-N 458.440 3.530 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC 19560115 XKYQUQDMGJYQSS-XMMPIXPASA-N 476.606 3.712 0 40 JHAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882109 UQAWEHFSOQYIMV-JOCHJYFZSA-N 468.937 3.723 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1C 20008583 RSJQFVOPJUTXDU-AUSIDOKSSA-N 452.576 3.771 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)cc2)c(Cl)c1 20023387 VIEICIJQTPPCEF-OAHLLOKOSA-N 454.976 3.683 0 40 JHAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(OC)cc23)C1 20380904 OXEZEQWSWSMNFE-QGZVFWFLSA-N 454.548 3.856 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F 20714937 JJMKZHGHCYFEMC-RXVVDRJESA-N 488.466 3.750 0 40 JHAB CC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1 21511709 VYFINEPUDZUIMO-UHFFFAOYSA-N 458.555 3.885 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c(OC)c1 22233613 ZNTXBTPNLSDRAM-UHFFFAOYSA-N 488.537 3.827 0 40 JHAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(N2CCOCC2)nc1 22375662 HCUSVNFSFYCTMV-UHFFFAOYSA-N 457.509 3.840 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)NC2CCN(C(=O)OCC)CC2)[C@@H]1c1ccccc1OC 22698710 IVGZQCMDJRJBTH-REWPJTCUSA-N 459.587 3.512 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 23124017 ACQDSLKQTFSYRK-LJQANCHMSA-N 465.575 3.891 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccc(-c2ccccc2)cc1 23936636 RLUFZSWMGUHWEP-XGCWNURASA-N 471.513 3.727 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccsc3)CC2)c1 23968359 VMNIWGBGXIIBAT-LJQANCHMSA-N 481.643 3.846 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)c1C 23994768 DWYQZNQKSBMHRW-SFHVURJKSA-N 499.612 3.927 0 40 JHAB COc1ccc(C(=O)N2CCCc3cc(C(F)(F)F)ccc32)cc1S(=O)(=O)NC(C)C 24472986 AIJRCCDAYXXOLC-UHFFFAOYSA-N 456.486 3.994 0 40 JHAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1C[C@@H](C)O[C@H](C)C1 25526706 WIJWIVGXBNHGHG-HUUCEWRRSA-N 467.385 3.808 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC2CCCC2)c1)N1CCC(c2nc3ccccc3[nH]2)CC1 30567708 QWZYAJPXNGPCJS-UHFFFAOYSA-N 452.580 3.804 0 40 JHAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3cccc(SC)c3)n(C)c(=O)c1n2C 33141830 FFXODTUIQGEIHV-UHFFFAOYSA-N 454.577 3.887 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)cc1Cl 36128056 XJRLNNMGILCEDN-GDBMZVCRSA-N 454.951 3.766 0 40 JHAB CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1 38599948 JUMIDJUZUBPQHV-FUIJPYTFSA-N 491.584 3.596 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccc(F)cc2)cc1 38773207 GOSUHARDDCMKIE-UHFFFAOYSA-N 497.548 3.795 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(C)cc1Cl)CC(=O)N2 40400162 UIEVVCNLMCRCSJ-LBPRGKRZSA-N 453.886 3.548 0 40 JHAB CCCN(CCC)C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 57503291 IILNKOPPCYKKBY-UHFFFAOYSA-N 454.918 3.515 0 40 JHAB CCOC(=O)[C@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Cc1ccccc1 62577306 CBWIJMLKAKNXND-FQEVSTJZSA-N 486.615 3.630 0 40 JHAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)NCc4ccccc4Cl)nc23)c(C)c1 67255554 VJUFAFREFJELIT-UHFFFAOYSA-N 453.955 3.629 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 90607553 ZETYCRMEJJCRBV-UHFFFAOYSA-N 483.512 3.569 0 40 JHAB O=C(CN1C(=O)c2ccccc2Oc2ncccc21)Nc1ccc2c(c1)nc1n2CCN(C2CC2)C1 96118889 LJSAPKXYWWYVFG-UHFFFAOYSA-N 480.528 3.801 0 40 JHAB CCOC(=O)C1=C(CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)NC(=O)N[C@H]1C 96506616 MZVPBFMKZNVDJN-SJPXOZHESA-N 494.548 3.821 0 40 JHAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@]23C[C@H]4CC[C@@]2(C)[C@@]4(C)CN3C(=O)c2ccccc2)c1 101121579 ISBZPIBERYHIRC-FBZFJNBBSA-N 496.629 3.701 0 40 JHAB O=C(Nc1cc(Cl)ccc1O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102087448 NBYNQKNCVSUZGN-ATAITUFASA-N 462.933 3.649 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC(C)C)cc3Br)C2=O)o1 108117719 YJQCFIYJEZKLBW-CHHVJCJISA-N 493.310 3.717 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108914361 MWYQDKBTXJRUJO-OUVPSQHASA-N 481.662 3.748 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 113936911 SDCBCUOPWWAAML-UHFFFAOYSA-N 472.538 3.745 0 40 JHAB O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 216204636 PNRANISCPZBSPB-DHLKQENFSA-N 462.571 3.978 0 40 JHAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1NC(=O)C(C)C 222741873 UTILKZHOAHASQA-AWEZNQCLSA-N 450.582 3.814 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223680050 BYNDBVQCSSCQGG-UHFFFAOYSA-N 453.004 3.907 0 40 JHAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224065612 MFGKBEOKHMJQGA-DEOSSOPVSA-N 477.605 3.829 0 40 JHAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224070281 YJCMQTOJJNGBJV-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB O=C(COc1ccc(Cl)cc1Br)NCc1cccc(CN2CCOCC2)c1 224732593 OQMKGOOXTSAORL-UHFFFAOYSA-N 453.764 3.630 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)ccc21 225093642 OITHWFKKRMNXGJ-UHFFFAOYSA-N 459.593 3.818 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225128816 SCCSGWXHVHAUPI-DEOSSOPVSA-N 487.666 3.729 0 40 JHAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(=O)COC)c1 225307778 BLBRTYQFOACVDC-PKTZIBPZSA-N 465.579 3.674 0 40 JHAB Cc1nc2ccc(NC(=O)CN3CCO[C@@H](c4cc(CCOc5ccc(F)c(F)c5)[nH]n4)C3)cc2[nH]1 257244424 ILGPGYVXPWWEDS-XMMPIXPASA-N 496.518 3.506 0 40 JHAB Cc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)cn1 257257359 KPFHNBCFHQXZOI-UHFFFAOYSA-N 485.028 3.509 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)c3ccc(-n4nc(C)cc4C)nc3)C2)cc1 257280538 OLGYCQGALUBCDZ-NRFANRHFSA-N 483.576 3.952 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)c2cccc(Cn3ccnc3)c2)C[C@@H](Cc2ccccn2)C1 257287662 PQZPQAOPBKNDMX-QHCPKHFHSA-N 459.594 3.516 0 40 JHAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)OC(C)(C)C)CC3)n2)[nH]n1 257295164 QXGCAINSCVZANS-IBGZPJMESA-N 484.649 3.583 0 40 JHAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2cccc(F)c2)CC1)N1CCOCC1 257311889 ULKZVXGZHOUFPQ-UHFFFAOYSA-N 458.505 3.515 0 40 JHAB COc1ccc(C)cc1N([C@H](C)C(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(C)(=O)=O 260813030 OQPIRIYJSCBTDC-OAHLLOKOSA-N 460.581 3.624 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(Cc2ccccc2)CC1 408535137 UTVLJPFVGLWUQW-IBGZPJMESA-N 496.460 3.739 0 40 JHAB O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)NC[C@H]1CCCO1 408599997 QMUHIXCYPZDQBG-MRXNPFEDSA-N 489.395 3.790 0 40 JHAB Cc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1S(=O)(=O)Nc1cccc(C)c1C 408615257 OCRVJJCRZSQAHO-UHFFFAOYSA-N 478.574 3.855 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1C 408673893 XYIQXHNLGLSESJ-STZQEDGTSA-N 458.514 3.718 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1 409118849 RFPHCBODXKVSQH-UHFFFAOYSA-N 497.573 3.805 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(OCc2ccccc2)cc1 409143483 GTKXNBWQRSPODK-UHFFFAOYSA-N 475.364 3.945 0 40 JHAB COCC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585282052 GOGVWEQQYZVTJU-WWPJHQMMSA-N 480.649 3.930 0 40 JHAB O=C(c1ccccc1)[C@H]1[C@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 946541 VHFJHWDMMMTMKN-KEYYUXOJSA-N 459.287 3.718 0 40 JHAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 1345770 OODZOCQPROMCRC-UHFFFAOYSA-N 454.470 3.947 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1 2631871 UFRRBVVQKHGAFO-VIZOYTHASA-N 496.585 3.885 0 40 JHAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4nc5c6cnn(C)c6ncn5n4)c3N2)cc1 2802400 QNQIHCZRTPISLH-HZPDHXFCSA-N 469.431 3.543 0 40 JHAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 3427054 ZTWNSYNWBCNRKS-UHFFFAOYSA-N 491.521 3.603 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 6462052 LEECNKVBZXOGGB-HXUWFJFHSA-N 495.605 3.531 0 40 JHAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccccc1OC 8590019 CUBDTQHQYRLINO-UHFFFAOYSA-N 464.478 3.577 0 40 JHAB Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(c4ccc(F)cc4)CC3)cc21 8596120 QLFMYVUQMXZNQA-UHFFFAOYSA-N 495.551 3.976 0 40 JHAB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8685439 BLDPGZWKUWOVOV-AWEZNQCLSA-N 480.487 3.948 0 40 JHAB COc1ccc(NC(=O)C(C)(C)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 8713330 IKMGCEANVBLIEZ-UHFFFAOYSA-N 485.540 3.671 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 8720496 UMNLFKVPBZNZMK-UHFFFAOYSA-N 455.989 3.567 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccnc6)[C@H]45)[C@@H]3C2=O)cc1 8974598 TVTGEORQWNVVGJ-NPBKEMFKSA-N 475.595 3.818 0 40 JHAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)C12CC3CC(CC(C3)C1)C2 9077091 QQESNZKSJFMXOP-ASXFNGKXSA-N 455.576 3.835 0 40 JHAB CCc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2cccs2)cc1 9125490 QSOKIJLUOZZFST-QHCPKHFHSA-N 470.616 3.851 0 40 JHAB CCCCN(C(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)[C@@H]1CCS(=O)(=O)C1 9126806 KVTWLQCGRHCYIS-MRXNPFEDSA-N 486.457 3.747 0 40 JHAB CCc1c(C)sc2nc(SCN3C(=O)c4ccccc4C3=O)n(C[C@H]3CCCO3)c(=O)c12 9181921 UWIZBUQIOUOTQB-CQSZACIVSA-N 469.588 3.854 0 40 JHAB CON(C)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)ccc1Cl 9222413 HTUWKNGQMHSSLI-UHFFFAOYSA-N 472.306 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)NC(c2ccccc2)c2ccccc2)cc1Cl 9227406 VCYFGRAWHRATHR-UHFFFAOYSA-N 458.967 3.875 0 40 JHAB CCn1c(SCC(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9285047 ODLCRLRNEZVQTO-UHFFFAOYSA-N 484.647 3.912 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCCCC2)cc1)CC(=O)Nc1ccccc1Br 9508810 BXTMICHHKDOMFV-UHFFFAOYSA-N 459.388 3.948 0 40 JHAB O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1c(F)cccc1F 9518621 YUKJABWQEHFTFK-UHFFFAOYSA-N 486.544 3.851 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)c1 9583258 XFHSVBSJJKKUBP-UHFFFAOYSA-N 475.526 3.896 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3n2C2CCCCC2)cc1 9715282 PVQODPUTEJAFOL-UHFFFAOYSA-N 472.636 3.640 0 40 JHAB CCOc1ccc(CC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)cc1 9845194 ZXPGZEGUDKFIRR-UHFFFAOYSA-N 453.506 3.890 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)cc1OC 9938721 LEVYEAVDAGYOQK-UHFFFAOYSA-N 495.329 3.815 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1Cl 10273747 RRXYUOHXSYIYON-VWLOTQADSA-N 496.972 3.818 0 40 JHAB Cn1c(=O)c2c(SCc3ccc(Br)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11024763 NMOPYLXGHZVPED-UHFFFAOYSA-N 487.354 3.888 0 40 JHAB C[C@@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1ncccn1 11431922 SFAUMCCFJAARIE-BEFAXECRSA-N 452.898 3.562 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451070 IHHKOICEONOAKZ-UHFFFAOYSA-N 493.832 3.512 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 11758815 IQYJDFSDXJUAQD-UHFFFAOYSA-N 468.531 3.934 0 40 JHAB CN1C(=O)N[C@@H](c2ccc(OC(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139930 UDYDMJVXEOHVTJ-GDZNZVCISA-N 450.385 3.796 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](CC)C3)n1C 12214086 ZFYBHCJSZOYYLS-CQSZACIVSA-N 450.630 3.610 0 40 JHAB CC(C)NC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)c3ccc(F)cc3)nc2c1 12414960 NQEPGVRBQUGXQV-IBGZPJMESA-N 483.565 3.828 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1 12563743 YKLULFMDLHADBH-UHFFFAOYSA-N 473.909 3.907 0 40 JHAB COc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)c2nccn2C)cc1 12576175 HBSQDUATISLVKD-YDIMBITNSA-N 496.633 3.615 0 40 JHAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 12705764 GERMMSYTAGUKKQ-JOCHJYFZSA-N 491.617 3.575 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 12737690 INXYKWSPRRHARO-UHFFFAOYSA-N 471.863 3.644 0 40 JHAB Nc1nc(COc2ccc(C(=O)O)cc2Br)nc(Nc2ccc(Cl)cc2)n1 12785554 GJBKBYUIPUXXEI-UHFFFAOYSA-N 450.680 3.891 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccccc1Cl 13068748 VECYNUIWWXIWEI-UHFFFAOYSA-N 450.992 3.631 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 13075705 JYWGSKSSRZRNST-UGSOOPFHSA-N 473.378 3.867 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 13150806 YUQMYCBHUCJIFF-XMMPIXPASA-N 463.534 3.821 0 40 JHAB CCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1 13505541 KXCYVEGWNFDESO-JOCHJYFZSA-N 468.577 3.736 0 40 JHAB Cn1c(SCc2ccccc2Cl)nc(=O)c2c1NC(=O)C[C@@H]2c1ccc2c(c1)OCO2 13567507 XVYKAAFTDSJCJD-CQSZACIVSA-N 455.923 3.929 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc2nccc(-c3cccs3)n2n1 13644596 AIJWOXXVUNHZNN-UHFFFAOYSA-N 482.572 3.967 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681685 HEZPVUBDOJGMKE-QHCPKHFHSA-N 452.532 3.821 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)Nc1ccc(NC(C)=O)cc1 13693213 ALDPOLDRPUBIDH-KNQAVFIVSA-N 455.536 3.649 0 40 JHAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 14075578 DUVKJRFCXFDMPF-AWEZNQCLSA-N 488.411 3.887 0 40 JHAB Cc1ccc(CNC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)cc1 15390697 UOCGSNURRJTNQK-UHFFFAOYSA-N 484.556 3.794 0 40 JHAB Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 15972856 LLJXKGUBFDFFLN-ANARSLNQSA-N 494.526 3.783 0 40 JHAB COc1ccc2nc(NC(=S)NC(=O)COc3ccc(Br)cc3)sc2c1 16227833 MYJDGZUWBCNQGJ-UHFFFAOYSA-N 452.355 3.959 0 40 JHAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccc2c(c1)OCCO2 16841296 WUYLVVHVDDHQFO-UHFFFAOYSA-N 484.487 3.949 0 40 JHAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)c1 17135709 GYCCVIOKDZLLKV-UHFFFAOYSA-N 499.531 3.658 0 40 JHAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)NCCSCc1ccc(Br)s1)C2=O 18704729 TUIRHVGKTBOKDN-LBPRGKRZSA-N 467.410 3.853 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1OC 20005840 CTYZAHTZKHBDBD-HXUWFJFHSA-N 476.501 3.510 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2cccc(Br)c2)cc1S(=O)(=O)N1CCCC1 20024780 LJFNNQINFZGXHU-CQSZACIVSA-N 467.385 3.733 0 40 JHAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 20106832 LYQUPYWKRVFDFP-UHFFFAOYSA-N 458.971 3.630 0 40 JHAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)C1 20110454 FJQYSSQYLKVBMA-QZTJIDSGSA-N 488.069 3.505 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150807 JIQAUHFPTMXIPM-YIIHUHPWSA-N 486.499 3.547 0 40 JHAB Cn1c(CN2CCN(C(=O)C3CCCCC3)CC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 20591990 LSBWUBNAVGCPQM-UHFFFAOYSA-N 495.649 3.599 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC 22231955 SHDVVDTYBJLWCI-UHFFFAOYSA-N 498.601 3.674 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2F)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697701 BZDYMDWSGBDOMH-RUZDIDTESA-N 469.532 3.699 0 40 JHAB COC(=O)C1CCN([C@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852218 WROKGVNKCJAADR-QGZVFWFLSA-N 456.499 3.870 0 40 JHAB CCOC(=O)C1=C(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)NC(=O)N[C@H]1CC 22926150 VWIOEFKBKXHSFU-QFIPXVFZSA-N 498.574 3.580 0 40 JHAB COc1ccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCCC4)nc3c2=O)cc1OC 23108815 JQKIMSVUTPTLAT-UHFFFAOYSA-N 497.602 3.838 0 40 JHAB Cc1sc2ncn(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1C 23394386 PIUUHWJWLQKSTK-UHFFFAOYSA-N 464.513 3.833 0 40 JHAB O=C(C1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCCCC1 23853998 OBBXZCXJDXDLKA-UHFFFAOYSA-N 474.605 3.554 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCOCC1 26117091 UUVUPORLAKUXOA-UHFFFAOYSA-N 460.499 3.701 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)c1ccccc1OC(F)F 28055248 PYLKEPLSCAMTLX-NSHDSACASA-N 452.401 3.620 0 40 JHAB C[C@H]1CN(Cc2ccc(C(=O)NCc3cccc(NC(=O)c4cccnc4)c3)cc2)C[C@H](C)O1 29712447 XZKXWALYHOVBBD-PMACEKPBSA-N 458.562 3.873 0 40 JHAB COc1ccc(OC[C@H](C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 30754488 AJGOVZVWRJLOSB-INIZCTEOSA-N 470.522 3.594 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 30866721 XLIZPTNOMORSSJ-BXKMTCNYSA-N 482.558 3.538 0 40 JHAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1 32127789 TURCFVQOLHDPBV-UHFFFAOYSA-N 461.503 3.593 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32640095 UDBLOKLDANUOEQ-QZTJIDSGSA-N 464.012 3.670 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NC1CCN(CCCc2ccccc2)CC1 32916492 XBJFJRJLEDIZLH-UHFFFAOYSA-N 467.429 3.833 0 40 JHAB O=C(CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12)Nc1ccc2c(c1)OCCO2 33284384 PSYRQHAWPNUKJY-UHFFFAOYSA-N 479.493 3.623 0 40 JHAB Cc1cc(C)n(-c2ccc(CNC(=O)c3nn(-c4ccccc4C(F)(F)F)c(C)cc3=O)cn2)n1 40145597 JPHQMUABJAHDIB-UHFFFAOYSA-N 482.466 3.687 0 40 JHAB C[C@@H](NC(=O)CS(=O)(=O)c1nnc2ccc(C(F)(F)F)cn12)c1ccc2ccccc2c1 40152224 FGTYBSLJJCYOQS-CYBMUJFWSA-N 462.453 3.552 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 40399323 WNQLAEFGHHYQGR-CYBMUJFWSA-N 474.304 3.893 0 40 JHAB CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 44792224 UGIUNSJAJIUFLS-UHFFFAOYSA-N 482.602 3.820 0 40 JHAB Cc1ccc(Nc2nc(SC3=NCCS3)nc(N3CCOCC3)n2)c(Br)c1 59597069 RWQKIUCMOAPRRU-UHFFFAOYSA-N 467.418 3.718 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)C1 67216394 QGLCBUXZQLWOBU-KRWDZBQOSA-N 485.631 3.958 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1Cl 67217922 GYYBBBDBZLPUTD-UHFFFAOYSA-N 489.912 3.662 0 40 JHAB CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2)c1C 67322608 QHEHZIUKULDBHR-UHFFFAOYSA-N 458.316 3.639 0 40 JHAB CCN(CC)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)c(C)c1 71328286 ICGMXVFAJKFPEU-UHFFFAOYSA-N 460.538 3.856 0 40 JHAB COc1ccc(CCNC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)cc1OC 71768410 OBSXBLIKLGRMQP-UHFFFAOYSA-N 476.537 3.605 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(Br)cc1 100547694 YBYMXJRUYYCGCE-RTBURBONSA-N 468.303 3.944 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(C)(=O)=O 224101673 MKAHLFIATNYLES-UHFFFAOYSA-N 466.972 3.580 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@H](C)C(=O)NCC(C)C 224134985 XOQXHPYGVXUULB-HXUWFJFHSA-N 463.578 3.561 0 40 JHAB Cc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3C)s1)CC(C)(C)O2 224214609 XLPWJVHPGPAXSB-QGZVFWFLSA-N 472.592 3.988 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)s1 225175574 IOIMJVYMPPUAAN-UHFFFAOYSA-N 465.560 3.885 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(SCC(C)C)s3)CC2)cc1 225414507 DKBOLXMGWBMIKV-UHFFFAOYSA-N 468.670 3.775 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226087072 POICBOMBZNUAMI-UHFFFAOYSA-N 486.594 3.736 0 40 JHAB CN(C[C@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 257209258 BPQQYFMMOVJNOF-HSZRJFAPSA-N 493.505 3.859 0 40 JHAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 260826458 BCLIHDDBWDYQLT-LJQANCHMSA-N 496.585 3.929 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2s1)C(=O)OCC 408751216 XTPVLUSWVLEHHJ-UONOGXRCSA-N 494.591 3.713 0 40 JHAB COc1cc(/C=c2/sc3nc4c(Br)c(C)c(C)cc4n3c2=O)ccc1OC(C)=O 408977377 INXGBRVAGVRVNJ-RQZCQDPDSA-N 473.348 3.770 0 40 JHAB Cc1ccccc1CSCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O 409026487 QLWFZGVSUPSYKL-UHFFFAOYSA-N 471.442 3.573 0 40 JHAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)c1 409060738 XJOCSRPCQRGZCY-DCFWFYTKSA-O 463.355 3.774 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)OC 409273848 LZMQYVLVRBZKEY-CIAFOILYSA-N 498.557 3.929 0 40 JHAB CSc1nc(C)c(CCC(=O)NC[C@@H]2CCN(c3ccc(Br)cc3)C2)c(O)n1 517477697 RMXFPWLRWTWLJG-AWEZNQCLSA-N 465.417 3.550 0 40 JHAB O=C(Nc1nc(-c2ccc3ccccc3n2)n[nH]1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 590408077 RDWWNFOBRAMNFJ-UHFFFAOYSA-N 462.460 3.789 0 40 JHAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@H]1C[C@H]2CC[C@H]1C2 641966416 WRZKIWYENBHVLG-JIYIMXKPSA-N 456.564 3.813 0 40 JHAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 657208363 LGUPRCAHWKJIEC-UHFFFAOYSA-N 464.547 3.715 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)Cc2ccc(F)cc2)cc1 638566 JXQOBOVDRYDODE-UHFFFAOYSA-N 499.583 3.813 0 40 JHAB COc1ccc(-c2nnc3c(N(C)S(=O)(=O)c4ccc(OC)cc4)nc4ccccc4n23)cc1 2214240 HIYIUENRSUWRNF-UHFFFAOYSA-N 475.530 3.787 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)COC)c1C 2647280 MGZBDIKJZSMCDB-ZDUSSCGKSA-N 457.552 3.701 0 40 JHAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 3378859 PCYDXKKTKKTVEV-UHFFFAOYSA-N 466.390 3.940 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)n2c(-n3nc(C)cc3C)nc(CC)cc2=O)sc2c1CCCC2 8768925 ZWVQPAMNNIYCJK-INIZCTEOSA-N 497.621 3.925 0 40 JHAB CCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 9126823 OPSNVKTVIYPAGM-AWEZNQCLSA-N 476.649 3.713 0 40 JHAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 9130476 YUCWLEYVHFLZSQ-VRUMLPLGSA-N 477.630 3.821 0 40 JHAB O=C(NCCCC[C@H]1CCN(C(=O)c2ccc(Br)cc2)C1)C(=O)Nc1ccccc1 9231869 FNRYUDGSXRNLJX-KRWDZBQOSA-N 472.383 3.836 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@H]2C[C@@H]2C)c1 9335250 RJHMMEFMWWQXGM-YOEHRIQHSA-N 450.944 3.693 0 40 JHAB Cc1cccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nnc2-c2ccccc2)c1 9364458 WFAMINOKZXDLBO-UHFFFAOYSA-N 490.589 3.621 0 40 JHAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2)cc1 9365971 HCXRDTJGCQAFRA-UHFFFAOYSA-N 480.015 3.669 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 9469319 UTQBGBIRDCUHNT-UHFFFAOYSA-N 480.615 3.682 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)CC1=O 9517935 RRLLNHPTESIOGQ-OAHLLOKOSA-N 468.560 3.513 0 40 JHAB Cc1c(Cl)cccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(CCc2ccccc2)c(=O)n1C 9519277 RZDKIJIHOHTNRT-INIZCTEOSA-N 463.969 3.889 0 40 JHAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2 9662529 RYIFDMDWKJAHEW-UHFFFAOYSA-N 473.513 3.703 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9789660 QFJZZQOFZNOSTF-DEOSSOPVSA-N 481.618 3.787 0 40 JHAB O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1cccc(Cl)c1N1CCOCC1 9906550 ZFHAZXSOBYUWJT-UHFFFAOYSA-N 461.006 3.773 0 40 JHAB Cc1c(NC(=O)COc2ccc(Cl)cc2Br)c(=O)n(-c2ccccc2)n1C 9968809 GIBDLMPUMBWRCQ-UHFFFAOYSA-N 450.720 3.918 0 40 JHAB CCc1ccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973939 GHOMDDBZBFLCMB-UHFFFAOYSA-N 486.981 3.948 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCN(C)C)cc1 10111411 CIBQOKQFFFOMFQ-UHFFFAOYSA-N 481.618 3.772 0 40 JHAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10231962 LDKARIQAJDCOJF-MRXNPFEDSA-N 464.696 3.958 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1 10293731 BCBVFZBZOKGDLY-UHFFFAOYSA-N 482.540 3.891 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Nc4ccc(N5CCOCC5)nc4)c23)C1 10643181 PVRMPNOYGGIOOD-QGZVFWFLSA-N 480.638 3.624 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCOc1ccc2ccccc2c1 10993453 DWKVJLARVMBVHD-OAQYLSRUSA-N 476.595 3.574 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCCCC1 11336442 GUAGYDHTAWPKDP-IBGZPJMESA-N 462.612 3.722 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 12140072 STRAYBVOOPMCFO-CABCVRRESA-N 475.636 3.787 0 40 JHAB CCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 12341896 AVEBRCROSVAQBY-HXUWFJFHSA-N 465.579 3.762 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1C 12542105 DUDGMYVMMASKFM-UHFFFAOYSA-N 498.583 3.804 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(/C=C/c3ccccn3)c2)c1 12557273 FWLJHIFGWLRLDV-PKNBQFBNSA-N 452.488 3.626 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12690422 YNDUXGLGZHHQDE-IBGZPJMESA-N 464.971 3.533 0 40 JHAB CCOc1c(Cl)cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1OC 12760853 XALGNMNORYGJQS-UHFFFAOYSA-N 462.959 3.817 0 40 JHAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2csc(-c3ccc(C)cc3)n2)CC1 12762785 WPJXFMGXZNDTMT-OAQYLSRUSA-N 453.539 3.930 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)[C@H](c3ccco3)C2)cc1 12777351 QFRYCMHPRUBVRW-HFZDXXHNSA-N 490.491 3.572 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)c2cc(F)cc(F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 12821263 FIBZKMRNAKPEFP-UHFFFAOYSA-N 480.515 3.983 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13150843 SSLGBRBKJXWMMS-HSZRJFAPSA-N 480.590 3.685 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498550 VPOUBPUVBNUTGQ-RUZDIDTESA-N 488.592 3.786 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13501149 XJZSJSFQRDSSEE-GMAHTHKFSA-N 450.587 3.898 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)c1 13501659 WWTQMUDXFCFZNK-UHFFFAOYSA-N 468.554 3.967 0 40 JHAB Fc1ccccc1N1CCN([C@H](c2ccccc2Cl)c2nnnn2C[C@H]2CCCO2)CC1 13504537 CUVFMKJKXLYYRY-VGOFRKELSA-N 456.953 3.556 0 40 JHAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506849 LXOXPSITGBSEKA-RUZDIDTESA-N 489.528 3.571 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 13518948 RZFQZXGCYVBPPB-ZDUSSCGKSA-N 476.967 3.589 0 40 JHAB 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463.559 3.728 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccccc3F)s2)C1=O 16694640 ULTQLODIOYMNLW-QFIPXVFZSA-N 485.566 3.765 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccs4)ccc32)cc1 16954501 BTVUKSZTRLYWQW-UHFFFAOYSA-N 464.590 3.699 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)Cc1ccc(OCc3c(C)noc3C)cc1)CC2 19011427 IEUMGIQCJGOGNI-UHFFFAOYSA-N 494.544 3.558 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1OC 20008313 RTMJOMHJDDDNCK-VGOFRKELSA-N 486.565 3.610 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1cccc(OC(C)C)c1 20308356 CUYXWVLGJKKEHB-RUZDIDTESA-N 492.572 3.856 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 20492478 CEYLMFAVJDUDGS-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1 22274288 WTKLCALAJFMSDR-UHFFFAOYSA-N 459.365 3.961 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)N(C)C)c1 23243151 PBZHMUNFRAMFRX-OAQYLSRUSA-N 457.621 3.996 0 40 JHAB COc1ccc(CN2CCCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 23245791 DJUPNAREZMFOGQ-NRFANRHFSA-N 459.999 3.886 0 40 JHAB COc1ccccc1N1CCN(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1 23381394 JMTMKVHIHXAFRL-UHFFFAOYSA-N 484.600 3.551 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccc2C)CC1 24573770 BOXKTWQFMVUEQC-QFIPXVFZSA-N 460.043 3.844 0 40 JHAB O=C(CCSc1nc(C2CC2)n(-c2ccccc2)n1)NC(=O)Nc1ccc2c(c1)OCO2 25048607 HAOZQJKTCMMHCQ-UHFFFAOYSA-N 451.508 3.704 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cc(Cl)c[nH]2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 25196502 BCYVIZSSZOBHOS-UHFFFAOYSA-N 466.925 3.913 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCc3nc4ccccc4n3C(F)F)C2)cc1 25624503 WSZSOTZUVFKLGN-OAHLLOKOSA-N 479.505 3.584 0 40 JHAB CCCCCc1nnc(NC(=O)[C@@H](CCSC)NS(=O)(=O)/C=C/c2ccccc2)s1 26557315 BOSACJXCFVTJCC-LCJXNMAOSA-N 468.670 3.921 0 40 JHAB CNC(=O)/C(=C\c1ccc(OCCOc2ccccc2OC)cc1)NC(=O)c1ccc(C)cc1 27023278 HBGWBFOQHVOJIM-PTGBLXJZSA-N 460.530 3.978 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)OCCNC(=O)Nc3ccccc3)s2)cc1 28628422 GRXSZEVMEXTVCY-UHFFFAOYSA-N 489.579 3.931 0 40 JHAB O=C(CCN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1cccc(Cl)c1 30593108 JDUPIOOHOXDMAY-UHFFFAOYSA-N 475.920 3.694 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1Cl 30862303 VNAOZJVFCLUMRX-HNNXBMFYSA-N 454.976 3.607 0 40 JHAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 32771372 BFGKJHCIJRPLLC-UHFFFAOYSA-N 454.392 3.818 0 40 JHAB COc1cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc(OC)c1OC 33325914 PGDXGPUKDSSHBV-IBGZPJMESA-N 499.589 3.805 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 33591129 GWMXZPNGMJRGJB-UHFFFAOYSA-N 465.575 3.991 0 40 JHAB O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1ccc2nsnc2c1 38714285 NQFOTDOTXWUOMC-UHFFFAOYSA-N 450.545 3.691 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 44792371 JZONQYYCQORTJS-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415067 SOOZRYNDYPGAEV-QHCPKHFHSA-N 468.985 3.560 0 40 JHAB C[C@@H]1CCC[C@H](N(Cc2c(F)cccc2Cl)C(=O)Cn2cnc3c(cnn3C)c2=O)[C@@H]1C 58158473 WVZOQVWVTAXIQR-SXGZJXTBSA-N 459.953 3.776 0 40 JHAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 61942890 WOFYXFZXGHZKIL-UHFFFAOYSA-N 454.958 3.985 0 40 JHAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89448568 OJLFEYUTSPETMX-HXUWFJFHSA-N 498.048 3.941 0 40 JHAB O=C1[C@@H]2ON(c3ccc(Br)cc3)[C@@H](c3cccnc3)[C@H]2C(=O)N1c1ccccc1 102000263 RYSRMNZBRQVREE-HSALFYBXSA-N 450.292 3.895 0 40 JHAB CC[C@]1(c2ccc(NC(=O)Cc3csc(NC(=O)c4ccccc4F)n3)cc2)CCC(=O)NC1=O 108820469 QRQIWZPIVMDTMF-RUZDIDTESA-N 494.548 3.800 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 111909248 BJSZARDGRXTIBP-DPWKNNTCSA-N 459.354 3.715 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)CC1 137875216 YJWUKGBPKKAJRE-UHFFFAOYSA-N 472.607 3.609 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCOc2ccccc21 222543822 ROSQPLLCVNFRIZ-CQSZACIVSA-N 455.363 3.820 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C 223316474 VQNYIVLCKZNPPO-SFHVURJKSA-N 490.622 3.648 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223532387 ADNBYJPXSOBKHQ-LJQANCHMSA-N 479.602 3.682 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C(=O)NC(C)C 223599268 KYIUOSPFCFATQS-UHFFFAOYSA-N 486.594 3.659 0 40 JHAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(OC)cc1 224273113 ZGKXVTANXISOON-JOCHJYFZSA-N 460.596 3.688 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)c1 225925774 UENZVAARKMKLDA-UHFFFAOYSA-N 498.386 3.947 0 40 JHAB CCCCCOc1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC 254490086 FSDFNABPJXQUMG-UHFFFAOYSA-N 481.574 3.961 0 40 JHAB Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCOCC3)C2)n1 257244813 IMXMKFHHPUUVEZ-RUZDIDTESA-N 454.590 3.910 0 40 JHAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1 257321206 WAPGMFLTNZYZQV-NRFANRHFSA-N 463.553 3.529 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)cc1 257345007 ZZOGKAGRPOYAQX-LJQANCHMSA-N 457.534 3.813 0 40 JHAB COc1cccc(N(CCCC(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)S(C)(=O)=O)c1 260747017 ZLENEGXINUKAQC-NRFANRHFSA-N 476.595 3.669 0 40 JHAB C[C@@H](CNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 260846311 LOAKMMKAZSTVFS-YADARESESA-N 450.560 3.704 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@H]21 408656548 FITIUAFUDIYBPA-SFPRVHAESA-N 464.905 3.837 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)CC1=O 408659272 KLGDRVYTPWAYIJ-GWIDREAVSA-N 482.536 3.511 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)OC)cc3)c(C)c2)cc1 408674938 NCNXDMNAYUVDLN-UHFFFAOYSA-N 498.557 3.999 0 40 JHAB O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1)OCc1ccccc1 408997764 HTZQXRAPAXJXDU-QHCPKHFHSA-N 493.487 3.980 0 40 JHAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409341809 BYKPPCZOCFBQMD-UHFFFAOYSA-N 451.596 3.626 0 40 JHAB NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)c2)C1 561189161 IEDFAGDPLSQUPF-DEOSSOPVSA-N 491.636 3.722 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccc(F)c(F)c1)CC2 1549166454 DOVPKXHFOMDQMF-HSZRJFAPSA-N 481.543 3.820 0 40 JHAB Cc1ccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549168280 UPHLCJRFUHWYRD-QHCPKHFHSA-N 463.553 3.599 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 913516 RLAXTMWPPORVIM-UHFFFAOYSA-N 466.515 3.607 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3C(=O)OC)cc2c1 914093 ZANIRLRYAXBJBI-UHFFFAOYSA-N 491.569 3.663 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 1003870 GELMVQUVSYRFOJ-UHFFFAOYSA-N 455.561 3.647 0 40 JHAB COC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1[C@@H](C(=O)OC)CC2 1747486 KACPEBYPNQTHPN-INIZCTEOSA-N 498.557 3.533 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C(=O)OC(C)C)c1C 2770065 CYPQAWYZUAZTIY-UHFFFAOYSA-N 481.481 3.734 0 40 JHAB CCOC(=O)c1sc2nc(COC(=O)COc3ccc(Cl)cc3Cl)[nH]c(=O)c2c1C 3312545 UKSUVBGFHZCSTC-UHFFFAOYSA-N 471.318 3.899 0 40 JHAB O=C(O[C@@H]1CO[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4802858 LVHHCEXZCXPQGX-SSGKUCQKSA-N 464.445 3.989 0 40 JHAB CCN(CC)C(=O)[C@@H](Cc1ccc(OC)c(OC)c1)[C@H](Cc1ccc(OC)c(OC)c1)C(=O)O 5022903 FFMMBXSSFMIMBB-PMACEKPBSA-N 473.566 3.692 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)o1)c1ccccc1 6548259 BZYAOIGZRYMXBJ-UHFFFAOYSA-N 454.552 3.987 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8809423 XXZUQAHVZWAWDQ-YYYSMTHLSA-N 450.947 3.727 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1[C@H]1CCS(=O)(=O)C1 8915859 PFVKSINWSIDHGT-SGTLLEGYSA-N 464.326 3.832 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9075817 GIBITXFXFSWMPN-NAVOZUGXSA-N 469.472 3.596 0 40 JHAB O=C(/C=C/c1ccccc1)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NCCc1nc2ccccc2[nH]1 9159907 MUMGSHRGKJTLSO-KVGZNFPRSA-N 480.524 3.821 0 40 JHAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 9209619 RYUSUEMTAGGEHC-BTYIYWSLSA-N 451.475 3.543 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(F)c(F)c1 9283598 FBUVHFJZMBEYQV-UHFFFAOYSA-N 486.924 3.978 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302391 OUSMYQQGJVGXJG-UHFFFAOYSA-N 465.004 3.686 0 40 JHAB COc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1S(=O)(=O)NCCc1ccccn1 9379246 KYOLTMOIKRTCKI-HXUWFJFHSA-N 483.615 3.578 0 40 JHAB CCSc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9402929 MEKSLWQNVGKOAX-UHFFFAOYSA-N 458.609 3.962 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@@]23C(=O)Nc2ccccc23)c(OC)c1 9409697 SMFFUWKQTPBCBL-YIXXDRMTSA-N 488.496 3.802 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccccc1F 9569304 CQISWBUERRQWHY-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 9569462 JOKBNJNPUXTILU-UHFFFAOYSA-N 470.522 3.993 0 40 JHAB CC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(S(=O)(=O)N(C)C)c1 9580563 PFJOQRMRSJMZTM-FCQUAONHSA-N 472.592 3.611 0 40 JHAB Cc1ccc(Cn2cc(C(=O)NCC(=O)Nc3c(C)nn(C)c3C)c(-c3ccc(C)cc3)n2)cc1 9595867 QHPQTRQCKDXHMQ-UHFFFAOYSA-N 470.577 3.934 0 40 JHAB CCN1CCN(c2ccc(Cl)cc2NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 9603728 HZFKYODRHPZDBE-UHFFFAOYSA-N 497.086 3.583 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)CC1 9619242 CAQZCIFWWGBJPQ-UHFFFAOYSA-N 489.981 3.671 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 9634562 DLLSQIVYIKXIKZ-XOBRGWDASA-N 482.352 3.869 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(OC)c1 9690862 MBHRIRSXSYQJNQ-NEKDWFFYSA-N 487.556 3.988 0 40 JHAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9799802 YGZYWNOABBTVSI-UHFFFAOYSA-N 483.619 3.660 0 40 JHAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 9805661 FOCIGFGUBRNYPN-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB CCc1ccccc1NC(=O)C(=O)NCCc1sc2nc(-c3ccc(OC)cc3)nn2c1C 9808969 ZFTATTRMAFZSHH-UHFFFAOYSA-N 463.563 3.635 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(C)cc2)cc1 10111192 OGWALVNZNQJFMF-UHFFFAOYSA-N 473.639 3.581 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1cnn(C)c1C 12289280 ZXGMDTORYIKBDN-GIBNYFNHSA-N 488.588 3.663 0 40 JHAB COc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 12787096 XVEHUABEGDUUAX-UHFFFAOYSA-N 470.635 3.967 0 40 JHAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 12858595 YQCIOWLXQNRHEP-UHFFFAOYSA-N 459.955 3.934 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c(C)c1 12885979 HXJHLDMCSUGGIO-HXUWFJFHSA-N 455.532 3.785 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCC(C)C 12888087 IHPQBGLGZYQLPV-KJPXCWHJSA-N 486.616 3.941 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)ccc1OC 12920509 IKCVOGDPHTURLO-FQEVSTJZSA-N 488.606 3.864 0 40 JHAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1 12975830 AHIKBISRGTYYSP-UHFFFAOYSA-N 491.631 3.772 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCN1C(=O)[C@H]3CCCC[C@@H]3C1=O)CC2 13096135 XOSNVWHDJXXTFT-WOVHNISZSA-N 476.573 3.743 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3nc(-c4cccs4)no3)C2=O)cc1 13121362 GZKJPWJICXPMSA-UHFFFAOYSA-N 476.514 3.811 0 40 JHAB CCC[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13499406 RTHBRQGCSAWEJQ-QFIPXVFZSA-N 496.612 3.517 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13501212 SMNHLSIXSGXQSP-RBBKRZOGSA-N 494.596 3.708 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2C)cc1 13501303 GUEJJVQGJXISPC-UHFFFAOYSA-N 474.561 3.775 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13501822 IGGORCSPDMDXLP-UGKGYDQZSA-N 486.638 3.834 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506045 JXIYLQMOQXMCCD-HSZRJFAPSA-N 481.574 3.913 0 40 JHAB COc1ccc(NC(=O)Cn2c3ccc(OC)cc3c3nc4n(c(=O)c32)CCCS4)c(OC)c1 13591890 FIUHJTINOKAFML-UHFFFAOYSA-N 480.546 3.512 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)cc(OCC)c1OCC 13714570 GGAKBTARWUPBDZ-UHFFFAOYSA-N 456.539 3.536 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)cc12 14554717 UHLYKWQSQAVGPU-SFHVURJKSA-N 487.025 3.819 0 40 JHAB CN(c1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1)S(=O)(=O)c1ccccc1F 14708959 JNOMTXYACBAXPW-UHFFFAOYSA-N 453.447 3.976 0 40 JHAB COc1cccc(Cn2nccc2NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1OC 15238727 PHJBSYFVFQKDQE-UHFFFAOYSA-N 498.605 3.622 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2cccs2)cc1 15780750 GDSCNAFCVSSITH-NRFANRHFSA-N 491.587 3.728 0 40 JHAB Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)Nc4ccc(F)c(Cl)c4)n3C)c(=O)n2c1 15859207 VMHNRIRCMGEDKD-UHFFFAOYSA-N 486.960 3.554 0 40 JHAB Cc1cc(SCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc(C(C)C)n1 16454190 XDVUFGKXSZPHAV-UHFFFAOYSA-N 497.086 3.967 0 40 JHAB COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 16741923 WNAMNGVPWSRYDU-HSZRJFAPSA-N 450.535 3.924 0 40 JHAB COC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C 17247522 GKPPTJAHKFADMX-DGLOLMTRSA-N 479.621 3.725 0 40 JHAB Cc1nc(-c2ccccc2)sc1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 17828620 OXAVRMMRMVQZHP-MRXNPFEDSA-N 487.603 3.989 0 40 JHAB O=C(NCC1(N2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 17913153 VNPRAQPWLIORCA-UHFFFAOYSA-N 487.710 3.881 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1 20574225 ITJUCSVWNMWMOB-RUZDIDTESA-N 495.507 3.892 0 40 JHAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1 22192971 HEGWCIJARPUYBU-VWLOTQADSA-N 489.597 3.642 0 40 JHAB Cc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccccn3)c2=O)N2CCN(c3ccccn3)CC2)cc1 22698021 HHAOGMKKBNRPLT-NDEPHWFRSA-N 481.600 3.921 0 40 JHAB O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)Nc1ccccc1C(=O)NC1CCCC1 22801953 XOSSZJFYEAJHCG-UHFFFAOYSA-N 485.028 3.648 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 22851287 CGWLVJBPECQQKB-DEOSSOPVSA-N 459.546 3.717 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1ccc(OC)cc1 25108624 GHYRMCXNXNFNSZ-QMHKHESXSA-N 455.555 3.834 0 40 JHAB biogenic CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 25520948 ZQARLSGAXHWRNN-KOSHJBKYSA-N 485.028 3.704 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)N1CCN(c2ccccc2)CC1 26108640 HBROTIJEXSWLHX-UHFFFAOYSA-N 496.460 3.884 0 40 JHAB O=C(NC[C@H]1COc2ccccc2C1)c1ccc(C(=O)NC[C@@H]2COc3ccccc3C2)cc1 28076400 JMCFMNBQJJNJMM-BGYRXZFFSA-N 456.542 3.649 0 40 JHAB Cc1nc2c(C(=O)N3CCC[C@H](C)C3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616005 DOZYVRMILCUXHJ-HOCLYGCPSA-N 458.609 3.700 0 40 JHAB COc1cc2ncn(CCCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)c(=O)c2cc1OC 32847853 LTMSKRLILLGRNW-UHFFFAOYSA-N 494.529 3.685 0 40 JHAB CCc1ccccc1NC(=O)CN1C(C(=O)OC)=C(c2ccccc2)c2ccccc2S1(=O)=O 32984903 IGDHRSWFUYOGCB-UHFFFAOYSA-N 476.554 3.824 0 40 JHAB O=c1c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c(=O)n1Cc1ccco1 38486484 ZNIGENNPJPRROM-UHFFFAOYSA-N 479.290 3.665 0 40 JHAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc(SC)cc3)nnc12 45922399 OZVGJNUURPBVHI-UHFFFAOYSA-N 455.609 3.877 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640795 USSIGPOMOPWBEE-XMMPIXPASA-N 460.582 3.931 0 40 JHAB O=C(NC[C@@H](O)COc1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)N2CCCC2)cc1 58296891 WMYOQMGSZUMSTE-GOSISDBHSA-N 451.445 3.503 0 40 JHAB COc1ccc([C@@H](CN2CCN(C)CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 58341030 XNCPLJVHKVNNHJ-HXUWFJFHSA-N 452.477 3.704 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccc4c(c3)OCO4)c(=O)c21 64817342 RBLCVJBTEMMAQE-UHFFFAOYSA-N 495.536 3.568 0 40 JHAB CC1CCN(C(=O)c2ccc(NC(=O)NC[C@H](C)N3CCN(c4ccccc4)CC3)cc2)CC1 71998035 LNFGCIUNZNEYBW-QFIPXVFZSA-N 463.626 3.891 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1OCc1ccccc1)[C@H]1O[C@H]2[C@@H]2[C@@H]1[C@]1(Cl)C[C@]2(Cl)C(Cl)=C1Cl 100391823 TWXVBDCWJPOARZ-AZWQBKLVSA-N 475.155 3.795 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 100624410 OHIGHSCMAQWNBZ-VKFLQFAXSA-N 458.360 3.933 0 40 JHAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@@H]31 100901947 WAIVVPIJQYNADL-WWUUMWGSSA-N 494.569 3.959 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 103513492 DXDNDCDTWHJSJS-XQUALCHDSA-N 469.472 3.596 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(C)cc2)cc1 223341284 LGPNVRFMHKALCN-UHFFFAOYSA-N 462.637 3.991 0 40 JHAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)c1 223617871 MOLTXPDAKAZKQD-UHFFFAOYSA-N 456.307 3.651 0 40 JHAB Cc1ccccc1CSCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 224803357 FZPXCWHQVMVJQN-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3OC)ccc21 225096999 WJVWXGIRIDCZKU-UHFFFAOYSA-N 489.619 3.909 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 225827596 QPKUNOFFXOIUKG-XDHUDOTRSA-N 482.558 3.538 0 40 JHAB COc1cc(CN(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc(OC)c1OC 225997680 UDJVWICWDXKXSD-UHFFFAOYSA-N 490.622 3.694 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccccc3)CC2)CC1 257273876 NIOSFXDEKLGBKJ-UHFFFAOYSA-N 470.013 3.806 0 40 JHAB O=C(N1CCOC[C@@H](Cc2nccn3cccc23)C1)C1(c2ccc(Cl)cc2)CCOCC1 257277999 OAIJGCPMXXJQPI-IBGZPJMESA-N 453.970 3.754 0 40 JHAB COc1ccccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257283292 OXROHGVUJFUPBX-UHFFFAOYSA-N 486.996 3.899 0 40 JHAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCN(C)CC3)C2)n1 257305507 SQIDCRXYWHSZOW-RUZDIDTESA-N 453.606 3.801 0 40 JHAB COc1cccc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)c1OCc1ccccn1 257343289 ZSHJTGWMQRULRI-HXUWFJFHSA-N 472.545 3.648 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 261005616 SMGYJEBTOSWNTJ-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 408584951 XDBACGCJIFJGRE-UHFFFAOYSA-N 462.568 3.595 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 408590519 HRBKQNCIDWEZPL-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 408613309 WGMPHKXTNGYNLW-HNNXBMFYSA-N 451.976 3.615 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1 408666476 PTUVIYCEOZDQKE-OFAXGOBFSA-N 458.514 3.663 0 40 JHAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409169117 PWGGOPNHYVWRJQ-UHFFFAOYSA-N 457.987 3.850 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 409312390 LESMNCLTMUNGJY-UHFFFAOYSA-N 453.564 3.774 0 40 JHAB O=C(NC1CCCCC1)NC1CCN(C(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)CC1 508325162 LZWRTAGGBJCLHE-UHFFFAOYSA-N 471.552 3.876 0 40 JHAB COc1cc(CN(CCCO)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCCCN(C)C 585272391 KLDPHZREHSKKMB-RUZDIDTESA-N 497.680 3.843 0 40 JHAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCC(c3n[nH]c(-c4ccccc4)n3)CC2)C1 588929707 WRPWNRQTGKNSJN-OAQYLSRUSA-N 483.576 3.606 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc(F)cc3F)CCO2)C1=O 643556381 LKHHWPUIZLSEAL-AREMUKBSSA-N 472.532 3.830 0 40 JHAB CC[C@H]1c2cccn2CCN1C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558954 XFUJCBFCYRHSMA-DEOSSOPVSA-N 492.664 3.785 0 40 JHAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)c2cccnc2)c2ccc(F)cc2C1 643572648 LDZZTEXHJUPCQV-UHFFFAOYSA-N 470.589 3.594 0 40 JHAB NC(=O)c1ccc(NCc2ccccc2)c(NC(=O)CCNC(=O)c2cc3ccccc3[nH]2)c1 1556089767 UMKRXXTYPJDUQD-UHFFFAOYSA-N 455.518 3.638 0 40 JHAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cccc(I)c1 705797 ZYZJIWANFZZZRL-HNNXBMFYSA-N 489.265 3.655 0 40 JHAB COc1ccccc1C(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1 794517 IMEQIBTUBUGZDQ-UHFFFAOYSA-N 470.529 3.698 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)sc2c1CC[C@H](C)C2 1985839 XOHBVLWIANOPEX-WMZOPIPTSA-N 498.601 3.580 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)N(C)c3ccccc3)o2)c1 2661912 WJAPLHXUQOJEGL-INIZCTEOSA-N 474.608 3.911 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2c4ccccc4OC[C@H]2CS3)cc1 2707660 UYNRVXOSBFKQJI-YWZLYKJASA-N 482.583 3.971 0 40 JHAB COC(=O)c1sc2ncn3nc(-c4cnn5c4N[C@@H](C)C[C@@H]5C(F)(F)F)nc3c2c1C 2803099 UHXGNGLUTWVOAN-OIBJUYFYSA-N 451.434 3.605 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3245042 KGGPDRJKDZVDCK-UHFFFAOYSA-N 477.538 3.984 0 40 JHAB COC(=O)c1ccc(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)o1 3431582 OXKJERIIZFZWRC-HNNXBMFYSA-N 455.488 3.563 0 40 JHAB O=c1c2ccccc2nc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1 3446537 IKIPSPAWSHDFGP-UHFFFAOYSA-N 493.610 3.699 0 40 JHAB O=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)c1ccccc1 3526026 GLQXDOYHPNLVCP-HSZRJFAPSA-N 467.518 3.930 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccncc2)no1 4083459 IUDUNQCOMAYBCM-VWLOTQADSA-N 475.549 3.930 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 6142752 SWIGSSGUBFNRRQ-QGZVFWFLSA-N 450.516 3.622 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6409918 AHFDJYBTLHQISK-UUOWRZLLSA-N 458.566 3.701 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(OC)c1 6501106 SDQDTZDFUUDNAC-NRFANRHFSA-N 480.569 3.511 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1 6822136 VNQSANUMZBJSFQ-OAQYLSRUSA-N 493.633 3.998 0 40 JHAB C[C@@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 8442116 LPTQXWNQHPZWNQ-LLVKDONJSA-N 458.594 3.708 0 40 JHAB COc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCc2ccccc21 8705035 UQSTVOAKELXATG-UHFFFAOYSA-N 494.569 3.838 0 40 JHAB CCCCOCCCNC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8788914 SOLJRLWFADHTGR-CUNXSJBXSA-N 482.625 3.941 0 40 JHAB biogenic COc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 8824232 FQKTWFVQEPHJEV-UHFFFAOYSA-N 494.519 3.758 0 40 JHAB Cc1oc2cc3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c3cc2c1C 8877364 HEJIFLLJXSJXHE-MSOLQXFVSA-N 458.514 3.815 0 40 JHAB biogenic C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1nc2ccccc2c(=O)[nH]1 9053995 CWFXDILAVVWVGE-OAHLLOKOSA-N 497.960 3.973 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCN(c2ccccc2F)CC1 9113950 HOIRFWQTGWIEQW-UHFFFAOYSA-N 457.600 3.845 0 40 JHAB O=C(NCCCOC[C@@H]1CCCO1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 9114025 FVNUPYHADPUAPD-IBGZPJMESA-N 486.512 3.822 0 40 JHAB COc1cc(C(=O)NCCCN2CCCC2=O)cc(Br)c1OCc1ccccc1 9119657 MFUIKUQVWPLXKZ-UHFFFAOYSA-N 461.356 3.779 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 9190907 YYFWLZWLLQAGSH-HZPDHXFCSA-N 463.987 3.717 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 9217070 GRJBZLQNENXZGP-IBGZPJMESA-N 496.585 3.929 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)[nH]n2)cc1 9363604 BUNVXMNQZZDROA-UHFFFAOYSA-N 463.567 3.912 0 40 JHAB CCCN(C(=O)CSc1nc2ccccc2n1-c1ccc(OCC)cc1)[C@H]1CCS(=O)(=O)C1 9508034 CUJNERRFBCGREZ-IBGZPJMESA-N 487.647 3.942 0 40 JHAB COc1ccc(-c2noc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)c(OC)c1 9513467 OJTYGTGQDNWQCG-UHFFFAOYSA-N 494.577 3.523 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 9515880 BIOSDQMJMHSUSS-GFCCVEGCSA-N 489.903 3.743 0 40 JHAB CCOc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1OC 9519455 COTFQXALTGWGMZ-UHFFFAOYSA-N 477.561 3.560 0 40 JHAB Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)NCc4ccc5c(c4)OCO5)c3)ccc2o1 9545002 MNSLDMTZOKQEPH-UHFFFAOYSA-N 465.487 3.596 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)NC(=O)NCc1ccccc1 9662101 IIWJDLLTUGEIID-IBGZPJMESA-N 485.997 3.896 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(F)cccc2Cl)c1 9663449 LMRNRNHJRVSAEQ-UHFFFAOYSA-N 477.341 3.959 0 40 JHAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9716738 ZXLXJDBAIUTLKT-UHFFFAOYSA-N 497.539 3.508 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4cc5ccccc5o4)n3C)cc2)CC1 10007974 QFFBBQXLHQVLAQ-UHFFFAOYSA-N 490.589 3.628 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCSCc1ccccc1F)S(C)(=O)=O 10281923 QBUOPUVJRLMJHC-OAHLLOKOSA-N 459.008 3.992 0 40 JHAB O=C(NOCc1ccccc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 10318882 WKPCTIQNPHAKPF-UHFFFAOYSA-N 485.993 3.713 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)c1 11332400 OCSVFIQTDFQKIS-UHFFFAOYSA-N 469.544 3.531 0 40 JHAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1Cl 12608785 VCGAEGUZWOMJIH-CQSZACIVSA-N 480.015 3.599 0 40 JHAB CCN(Cc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC)C[C@H]1COc2ccccc2O1 12629142 AVXOTMHNSSNYKT-FQEVSTJZSA-N 498.649 3.893 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)c2)cc1 12762328 QQZNOEMYZXGXSQ-AREMUKBSSA-N 493.629 3.623 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1)C(=O)O 12890914 WZOFYXICHCTAOM-MPMWTEJESA-N 456.539 3.869 0 40 JHAB biogenic CS(=O)(=O)NCCc1ccc(C(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)cc1 12905963 YDYZUGYFJWPACV-NRFANRHFSA-N 467.616 3.883 0 40 JHAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cs2)cc1 13041073 OPCDVQZIWKIIDB-UHFFFAOYSA-N 473.620 3.724 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 13059902 LFNUBOFBQGAUGV-ROUUACIJSA-N 454.523 3.659 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 13061230 JPUIMWUJWXSZIJ-ROUUACIJSA-N 466.534 3.853 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)sc(C(=O)N(C)C)c1C 13076188 PFLQXEBLTUSPJQ-GFCCVEGCSA-N 492.619 3.917 0 40 JHAB Cc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13131891 PIXSYMLKHWHSNW-UHFFFAOYSA-N 466.559 3.620 0 40 JHAB Cc1cccc2cc(CN(CCCO)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12 13501230 FRIZMQWZHFTFKW-UHFFFAOYSA-N 450.587 3.592 0 40 JHAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(=O)Nc1ccccc1C(=O)N1CCCCC1 13627304 CVZUJWLFCSUUOH-UHFFFAOYSA-N 452.942 3.745 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)[C@H]2c2cccs2)cc1 16097188 MMZYYNIIORPQNY-CVDCTZTESA-N 463.559 3.728 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 16687868 GKAZAROVHIPWCM-UHFFFAOYSA-N 454.504 3.682 0 40 JHAB COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)c1 20006291 WAOFZQSCFIWAQM-OAQYLSRUSA-N 474.966 3.886 0 40 JHAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C(=O)O)cc(Cl)c1OC 20152596 CPWCTRWBFYSUGA-UHFFFAOYSA-N 473.732 3.945 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)cc(C)c1 20193940 RZYXJPSZBPVAFR-UHFFFAOYSA-N 491.614 3.751 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccccc1 20454026 IGIOCALOTZTBIA-UHFFFAOYSA-N 474.586 3.946 0 40 JHAB CCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc4c(c3)OCO4)nc2s1 20582899 MKZPVLZNGSWFBE-UHFFFAOYSA-N 466.544 3.987 0 40 JHAB CCOC(=O)C1=C(COCC(OCC)OCC)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 21992128 KTMYEIQDGDJJPE-OAQYLSRUSA-N 481.973 3.707 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cccc(Br)c1 22273314 QCQSAYQZOFWAJU-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB CC[C@@H](C)Cc1c(C)sc2nc(CN3CCN(Cc4cn5ccccc5n4)CC3)[nH]c(=O)c12 22921927 KVQPXBVSRURMCN-QGZVFWFLSA-N 464.639 3.847 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)c1 23130681 KDEJYMYLNTUJND-DEOSSOPVSA-N 474.579 3.615 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)CC2=O)cc1 23504663 NKBWQZYBQOMNMR-AEFFLSMTSA-N 493.576 3.568 0 40 JHAB CCCn1c(CCC(=O)Nc2ccc(CN(C)C)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 23899542 DWRYMSKCBOWZTH-UHFFFAOYSA-N 497.665 3.864 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1F 24079483 MHPKBIHDGYGCDN-GOSISDBHSA-N 450.576 3.922 0 40 JHAB CCN(CC)CCCn1c(SCC(=O)NCCc2ccccc2C)nc2ccccc2c1=O 24144403 WQUIKJCZGREYNG-UHFFFAOYSA-N 466.651 3.888 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1OC 25998374 UKPOJZIBXSJKEK-AUSIDOKSSA-N 470.610 3.958 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@@H](C)c3nc(C(C)C)no3)nc2c1 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COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S[C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)nc2c1 36389712 WPNZFCGIRFZXQA-YESZJQIVSA-N 483.590 3.810 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(c2ccccn2)CC1 36579966 RURKTIABIVTQMZ-HSZRJFAPSA-N 488.617 3.585 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 38856019 CSGLPYATMPCUKI-UUOWRZLLSA-N 493.585 3.733 0 40 JHAB Cc1ccnc(NC(=O)C2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc3C)CC2)c1 40147009 NHYTVXLFHRFHIT-HXUWFJFHSA-N 498.649 3.752 0 40 JHAB Cc1ccc(-c2nnc(CCC(=O)N3CCC[C@@H](C(=O)Nc4ccc(Cl)cn4)C3)o2)cc1 40148917 ZAACAKCCSQSBFO-QGZVFWFLSA-N 453.930 3.903 0 40 JHAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccccc4OC)no3)c2=O)cc1 48986404 ALXHHRVSTAWICD-UHFFFAOYSA-N 476.514 3.720 0 40 JHAB Brc1ccc(Nc2nc3nonc3nc2N2CCN(Cc3ccccc3)CC2)cc1 55399143 PANTYBATTUVYPZ-UHFFFAOYSA-N 466.343 3.841 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3sccc32)cc1Cl 57426660 GENPNJWJBHQODX-UHFFFAOYSA-N 465.959 3.580 0 40 JHAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 57641377 SLARAIJMBJTURQ-PZJWPPBQSA-N 498.628 3.809 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2c1=O 67226443 DKKXUBLAOSIJGE-UHFFFAOYSA-N 499.449 3.701 0 40 JHAB O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1ccc(OCc2ccccc2)cc1 67336777 VDECEHWHTZFKDI-UHFFFAOYSA-N 474.492 3.960 0 40 JHAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3cc(Cl)ccc3C)CC2)=C1C(=O)OC 67689721 HXGPJVDZYNQUSS-DEOSSOPVSA-N 499.011 3.650 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)ccc1Cl 98086804 RIINKFBBNVRAFM-MFOYZWKCSA-N 488.905 3.890 0 40 JHAB COC1(OC)[C@@]2(Cl)C[C@H](C(=O)n3c(=O)oc4ccccc43)[C@@]1(Cl)C(Cl)=C2Cl 106805718 MTSGMNVZCQREMW-ZRKRTKQZSA-N 453.105 3.902 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1 138926689 NJGQHHUVPYOKTG-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)C(C)C)cc1 197340203 MXGSIKJAPWHNCQ-HXUWFJFHSA-N 481.578 3.680 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223577166 OEFNLMLNRBTFBR-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223588595 ILCDCPJDXPZTST-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 224628915 GDVGOKIXSBBJQJ-UHFFFAOYSA-N 455.624 3.777 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 224655630 NRLPOBQHNDFVIL-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224755379 BLCMDEXMIUWIBZ-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc2c(c1)OCCO2 224817016 JCMBBAIPIJNXND-UHFFFAOYSA-N 466.559 3.895 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2Cl)cc1 226030973 DBOAPOKBXDKVMY-UHFFFAOYSA-N 485.993 3.506 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3C(=O)c3ccc(OCC(=O)O)cc3)O[C@H]21 257209182 BPHTUUDGMJDRAO-FAKFISEUSA-N 467.518 3.691 0 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JHAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408654872 GXZJXCMMSJXFHK-XDQNADNFSA-N 467.349 3.531 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1 408657896 PSVHEPQRTUEORL-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)CC1=O 408659273 KLGDRVYTPWAYIJ-JOAZAEOSSA-N 482.536 3.511 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4Cl)c3)C(=O)[C@@H]21 408661400 MRDXUDZJVMKGCW-UNFFWIPXSA-N 464.905 3.837 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OCC 408681301 ROFNGMCMXQWFGU-UHFFFAOYSA-N 455.536 3.610 0 40 JHAB Cc1ccc(N(CCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 408681555 XPVAPEDZFWQXQJ-UHFFFAOYSA-N 464.031 3.852 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 409027184 BREYTGXJQFSGMW-UHFFFAOYSA-N 491.919 3.902 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCn4cc(C)cn4)c3)C2)cc1 585271479 HZGJZTCGOIUBGH-MHZLTWQESA-N 465.594 3.611 0 40 JHAB COc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCCn1cccn1 585273934 GTVLEBAFYMVEFB-AREMUKBSSA-N 451.567 3.767 0 40 JHAB CC(C)N1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3cccc(F)c3)CCO2)C1=O 643557441 SSTQXBGKVJAYIZ-NDEPHWFRSA-N 498.595 3.845 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3snnc3C(C)C)ccc21 643585003 XELULAKSWPBXNF-UHFFFAOYSA-N 473.643 3.625 0 40 JHAB O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596390 CQFXPBOOSYQBJT-UHFFFAOYSA-N 452.465 3.516 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)c(Cl)c2)n1C 649507 XJOCKUJBHFCQSO-UHFFFAOYSA-N 459.959 3.906 0 40 JHAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 931895 UDHREMZALCNOGK-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 1330644 DZWRKNRVAXZABO-UHFFFAOYSA-N 455.518 3.820 0 40 JHAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)Nc5cc(C)ccc5C)C4)nc32)cc1 1334338 AERGVZAQDUWJQT-HXUWFJFHSA-N 471.565 3.900 0 40 JHAB Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21 2178447 JMVIVKHUXQHKEQ-PXLXIMEGSA-N 460.559 3.563 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n[nH]2)c(O)c1 2226232 SMVUWMRIRDJORT-MRXNPFEDSA-N 454.552 3.906 0 40 JHAB NC(=O)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1 2461039 NFMXKKNIFLEOPW-UHFFFAOYSA-N 459.368 3.576 0 40 JHAB O=C1S/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)C(=O)N1Cc1ccc(F)cc1 2695151 TZJFFCNBXYWJSI-LSPINASFSA-N 480.521 3.661 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCc4ccccc43)c2)cc1 3325921 BCUQIURVWDPRTJ-UHFFFAOYSA-N 494.569 3.657 0 40 JHAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)NC(=O)[C@@H]1COc2ccccc2O1 3377860 QANXTIBSMKLXET-SFHVURJKSA-N 463.540 3.933 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 4109677 YELFFSTYTOGCBM-UHFFFAOYSA-N 478.574 3.768 0 40 JHAB O=S(=O)(Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccn2)n1)c1ccccc1 8763265 ZGJHTYDTXLEHNW-UHFFFAOYSA-N 471.586 3.839 0 40 JHAB Cn1c(=O)c2c(nc(N3CCC(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 8775054 QVNYRQCLRLQGEB-UHFFFAOYSA-N 477.996 3.595 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8994946 KMJJKHYXTKVPCY-QHCPKHFHSA-N 489.016 3.975 0 40 JHAB C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9217274 WYPROVBYPPMMSF-LBPRGKRZSA-N 464.576 3.584 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)cc1Cl 9233550 SORXYYDTXHRGDK-CAOOACKPSA-N 460.895 3.787 0 40 JHAB O=C(CN(Cc1ccco1)Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9253582 YMCLLQRZLKGAKY-UHFFFAOYSA-N 459.593 3.767 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccc(C)c(C)c1 9320736 NVJDUPSZYDJLGP-UHFFFAOYSA-N 488.587 3.994 0 40 JHAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc2ccc(OC)cc2s1 9328697 LDEQXKILRKKTMN-UHFFFAOYSA-N 496.618 3.886 0 40 JHAB O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9337033 HIXSTXDFIAABFH-UHFFFAOYSA-N 484.505 3.999 0 40 JHAB COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1 9404969 DFQFXXLCWQCJJI-HSZRJFAPSA-N 482.500 3.829 0 40 JHAB O=C(CSCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9507542 GUHPCRMQDUNENC-UHFFFAOYSA-N 476.517 3.611 0 40 JHAB O=C(CSc1nnc(CCNC(=O)c2ccccc2F)n1-c1ccccc1)NC1CCCC1 9668983 WGZVQIAQIXIFFJ-UHFFFAOYSA-N 467.570 3.530 0 40 JHAB CCc1ccc(-c2csc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)n2)cc1 9729664 WZOXJZHTMCECDI-UHFFFAOYSA-N 479.591 3.879 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C)Cc3ccc4c(c3)OCCO4)c(=O)c12 9781334 JYZUXYSJIJHWNY-UHFFFAOYSA-N 461.543 3.863 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N3CCCC3=O)c2)Cc2ccco2)cc1 9788935 MOCXLLAWSHLVSE-UHFFFAOYSA-N 467.547 3.544 0 40 JHAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9910007 HZWAIQHTDNFAPK-QFIPXVFZSA-N 482.558 3.897 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2SCc2ccsc2)CC1 9952009 RICZLTFBOBQITK-UHFFFAOYSA-N 477.633 3.792 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccccc1F 10060029 OGUUSPQWVHPVBD-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10363414 FKBHVKNXEJLXMK-UHFFFAOYSA-N 481.574 3.814 0 40 JHAB CCOc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 10448792 PWNBKCZNEDBFBF-UHFFFAOYSA-N 484.574 3.858 0 40 JHAB CC1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)CC1 10540979 VKAXJXIJRJIDPH-UHFFFAOYSA-N 456.052 3.757 0 40 JHAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1Br 11224649 JWRBDWPBOKJSFV-GFCCVEGCSA-N 497.319 3.999 0 40 JHAB Cc1ccc(-n2nnnc2SCCS(=O)(=O)c2ccc(Br)cc2)cc1C 11536839 JNKKBGCDYOWBBJ-UHFFFAOYSA-N 453.387 3.608 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)cc3)s2)cc1 11667528 DCGFEIXTZZCKGX-UHFFFAOYSA-N 458.565 3.857 0 40 JHAB COc1ccc(-n2nnc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)cc1 11758674 XZKLYEYXEMGQTJ-UHFFFAOYSA-N 460.441 3.969 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnnc1-c1ccc(C)o1)c1ccc(F)c(Cl)c1 12494510 SSMFQLSPLFUCJH-QGZVFWFLSA-N 476.940 3.761 0 40 JHAB C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 12527254 OPPDGEZTCBSODX-CQSZACIVSA-N 450.764 3.570 0 40 JHAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cccnc1 12533223 PLJSIWXJEIJUJM-IFXJQAMLSA-N 463.567 3.992 0 40 JHAB Cc1sc2nc(CN3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)nc(N)c2c1C 12568954 QZNLMFONBWHPDH-UHFFFAOYSA-N 473.668 3.694 0 40 JHAB COc1cc(Br)c(S(=O)(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1OC 12603046 HUSPMALKCQGZJK-ZDUSSCGKSA-N 466.357 3.692 0 40 JHAB O=C(CN1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1)Nc1ccccc1C(=O)NCc1ccccc1 12910227 XKQFDCAMOBBMBD-HHHXNRCGSA-N 496.611 3.604 0 40 JHAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1Cl 12912606 PPGSLEKQDZSLLH-LBPRGKRZSA-N 452.868 3.890 0 40 JHAB CCOc1cc2c(cc1NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1)O[C@H](C)C2 12937818 KLEJCHNGQAEHFQ-GFCCVEGCSA-N 483.384 3.674 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc(OC)c1OC 12974711 RETBHBHDVSZWOR-CMDGGOBGSA-N 453.564 3.680 0 40 JHAB CCCCN(C(=O)CCCSc1nc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12985834 URYRMDIGFHRTMV-UHFFFAOYSA-N 473.599 3.766 0 40 JHAB CC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2C1 13056540 DDSLDZSTHSEICA-HNNXBMFYSA-N 464.609 3.617 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 13148868 YRNSKJRINUZOOV-UHFFFAOYSA-N 464.971 3.927 0 40 JHAB COc1ccc([C@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)c(OC)c1OC 13567558 VOTYPGQHWMMGFQ-OAHLLOKOSA-N 474.307 3.806 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13683135 UNCXNXQCKFKWDS-QGZVFWFLSA-N 455.407 3.894 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)cc3)C2=O)cc1 13945537 OWZSPPBNSKEZTO-YBEGLDIGSA-N 494.310 3.975 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)n3nc(N)c5c(C(F)(F)F)cc(C)nc53)[C@@H]4C2=O)c1 13992182 LICFFSBCOIRQAV-VEBYGKHWSA-N 497.477 3.584 0 40 JHAB O=C([C@H](Sc1nnc(N2CCCC2)n1C[C@H]1CCCO1)c1ccccc1)N1CCCCC1 14247607 HBODOGFQRBJXDZ-NHCUHLMSSA-N 455.628 3.903 0 40 JHAB COc1cc(N[C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc(OC)c1OC 15462290 UNKUJARTLPLZPO-NSHDSACASA-N 453.417 3.517 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)CC2)cc1C 18255409 LSEFWNXUFQAXRS-HSZRJFAPSA-N 466.607 3.944 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1 19522973 GATRJMKVHUYZRO-DHLKQENFSA-N 472.593 3.868 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007451 TZNBLUVHWTWHCQ-SIKLNZKXSA-N 482.602 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(F)cc3)cc2)cc1OC 20482842 KBROIJMQZWOAHB-UHFFFAOYSA-N 458.511 3.598 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431051 VUUFJMGWPYJYHC-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB CC(=O)N1CCN([C@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852001 QSISVOZPUIDHIQ-QGZVFWFLSA-N 457.943 3.663 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCCc4cn5ccccc5n4)c23)C1 23617963 VLQVCZKKGRGBGG-KRWDZBQOSA-N 462.623 3.951 0 40 JHAB CCCCN(C(=O)c1cc(Br)ccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24007081 PBVYQRKCSMMSLX-UHFFFAOYSA-N 489.345 3.516 0 40 JHAB Cc1cccc(-n2nnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C 24271131 NZJAWPSOLSTXAK-FQEVSTJZSA-N 465.579 3.896 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc1 25183325 OFMXESZRUSITIX-UHFFFAOYSA-N 462.531 3.993 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CCC(=O)Nc1ccccc1Cl 28748814 TXWPFQYVAPCBKB-QHCPKHFHSA-N 451.958 3.644 0 40 JHAB O=C1CN(c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2Cl)CCN1 32915858 MIKCDXMLCLSTKV-UHFFFAOYSA-N 468.284 3.749 0 40 JHAB Cc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 32996153 ZKSRIFOLOUMTKM-UHFFFAOYSA-N 460.563 3.789 0 40 JHAB Cc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)nc23)c1C 33308994 OKWRWLNVLLVVOV-UHFFFAOYSA-N 457.412 3.958 0 40 JHAB O=C(COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1)Nc1ccccc1 33552607 HPMUUVRSQWESOI-QNGOZBTKSA-N 479.558 3.753 0 40 JHAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 33861690 VXMJLDBVAIOUBE-UHFFFAOYSA-N 467.595 3.650 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 33884605 ICSKBXLHXJMSID-UHFFFAOYSA-N 456.571 3.827 0 40 JHAB Cc1ccc(N2CCN([C@@H](C(=O)O)c3cn(CC(=O)O)c4cc(Cl)ccc34)CC2)c(C)c1 36360715 QIUUYILZPXIRSA-HSZRJFAPSA-N 455.942 3.944 0 40 JHAB O=C(NCc1ccc(-n2cccn2)nc1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1 40047053 NACOVVAEBUOEPQ-UHFFFAOYSA-N 476.500 3.645 0 40 JHAB CCOc1ccc(NC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)cc1S(=O)(=O)N1CCCC1 40162036 FFMVDZWPWYUFHM-UHFFFAOYSA-N 473.595 3.914 0 40 JHAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C(C)=O)cc3)c2c1=O 48989140 BMPYIRAPKZPSJC-UHFFFAOYSA-N 458.518 3.743 0 40 JHAB C[C@H](C(=O)N(C)CCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 67898954 OQVHXRSFXFNVKK-RISCTEKQSA-N 492.664 3.736 0 40 JHAB biogenic,in-vitro COc1ccc(C2(CNC(=O)c3cc(-c4ccc(OC)c(OC)c4)[nH]n3)CCOCC2)cc1 95477205 ZGMZFFMDYAOATM-UHFFFAOYSA-N 451.523 3.581 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 100421527 FOCAUDMYPCPDHA-HXUWFJFHSA-N 462.575 3.584 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(Cl)ccc21 100821120 BWCVMPRLCKDJHM-WYBZZVDGSA-N 494.038 3.915 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n(C)c12 100861222 NJZSUVNHSOYOAW-MTLKIYMJSA-N 459.593 3.553 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1Cl 216186194 MISKRKDFFYHYRB-LBPRGKRZSA-N 489.377 3.972 0 40 JHAB COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218121103 CQYWBLJYLUSQRQ-KNKQGSTJSA-N 466.987 3.511 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218359014 UZOMCHOEWBONKF-RTBURBONSA-N 450.940 3.701 0 40 JHAB C[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccc2c(c1)OCCO2 222732387 DFNYGBVWEHMYIU-QGZVFWFLSA-N 452.532 3.774 0 40 JHAB COCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222801780 XCWZMLHBFAROLC-INIZCTEOSA-N 453.366 3.942 0 40 JHAB COc1cccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 223485894 YANTWRMPGZJUSI-UHFFFAOYSA-N 458.967 3.903 0 40 JHAB COc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 224327785 ZFJCHXHPWVNWLY-UHFFFAOYSA-N 478.636 3.791 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224755268 ZDQZJRDBNNJGQA-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224851746 BRNNMZRHFIHVGS-XMMPIXPASA-N 473.639 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 224908882 KCEKHBILYONVHM-KRWDZBQOSA-N 458.580 3.765 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2OC)[C@H](C)C(=O)NC2CCCCC2)cc1 224955546 WNGYCSPUYPLTOH-LJQANCHMSA-N 454.567 3.949 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccccc2)cc1 225025803 UQJKSXVESYGADA-UHFFFAOYSA-N 467.572 3.742 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1 225255651 QYHUEXWEYJETTI-UHFFFAOYSA-N 457.017 3.803 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225726539 YKBSIPVIBKAIAT-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB O=C(CN1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1)Nc1ccnn1C1CCCC1 257201761 AIYDKLMOQLDARY-SQJMNOBHSA-N 471.552 3.743 0 40 JHAB NC(=O)CC1(COc2ccc(F)cc2)CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 257229866 FZTVHLHYWFSTTE-UHFFFAOYSA-N 475.369 3.858 0 40 JHAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccccc3C(F)(F)F)CC[C@@H]2Oc2ccccc2)CC1 257303270 SGLOCOSZLCASLU-CVDCTZTESA-N 489.538 3.779 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260938756 ZDYZVAGECZATQL-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)sc2c1CCC2 408602264 CWCBYHTXKOZLED-UHFFFAOYSA-N 488.562 3.997 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccc(Br)cc1 408619412 HTSGJZPSVMBZMF-UHFFFAOYSA-N 465.291 3.868 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)cc2)C2CCCCC2)cc1 408635389 AIMRPOLOILIGIO-UHFFFAOYSA-N 460.596 3.734 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408668456 TYVYDZPYEYWETD-SFHVURJKSA-N 454.523 3.783 0 40 JHAB COC(=O)C(=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1)C(=O)OC 409071358 JLXVSITUUDZKHI-UHFFFAOYSA-N 489.727 3.600 0 40 JHAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2C)C(C)C)cc1 409157514 VXMDYLKJDQNYKM-OAQYLSRUSA-N 451.596 3.659 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1C 409173590 JYYOPMMOFMLWFC-LAUBAEHRSA-N 451.596 3.912 0 40 JHAB CS(=O)(=O)N1CCC[C@H](c2nnc3sc(C(c4ccccc4)c4ccccc4)nn23)C1 1501040176 COKZJDQPWWTUTA-SFHVURJKSA-N 453.593 3.505 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)o2)cc1 922281 CTTQXHYXAXKJRH-UHFFFAOYSA-N 454.618 3.505 0 40 JHAB COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(I)c1OC 995613 FGZJCMMKRJKUJU-RIYZIHGNSA-N 453.207 3.792 0 40 JHAB O=S(=O)(O)c1cc(O)c2ccc(Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)cc2c1 1576967 BQVLLTHCZQAJNH-UHFFFAOYSA-N 461.473 3.641 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1 2153603 POONDKLWNWJHGN-WIOPSUGQSA-N 473.964 3.793 0 40 JHAB biogenic O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3217003 KEWHVHFRAHTALS-UHFFFAOYSA-N 484.024 3.701 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCc2ccccc21)c1ccc(F)cc1 3239452 LCEUPLPDWYQGGM-DEOSSOPVSA-N 485.515 3.781 0 40 JHAB CO[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4706133 BMICZGNBUCUNFZ-ANAFOTAVSA-N 476.481 3.666 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 8400756 BXSFJQWVBAZTMC-UHFFFAOYSA-N 485.585 3.987 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)n1 8612076 VXJLUMCNXDKOGW-ZDUSSCGKSA-N 460.408 3.725 0 40 JHAB COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 8707575 OLPLNPPIVUAVRC-UHFFFAOYSA-N 498.586 3.683 0 40 JHAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc(OC)c1OC 8832603 NOHAKUIXGFAXDQ-UHFFFAOYSA-N 465.506 3.520 0 40 JHAB Cn1c(=O)c2c(nc3n(Cc4ccccc4Cl)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 9089559 BJCVIYUIPWTGOP-UHFFFAOYSA-N 498.768 3.818 0 40 JHAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)c3ccccc3n2)cc1OC 9112864 UTSRTLVEMWZVCH-UHFFFAOYSA-N 485.496 3.813 0 40 JHAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)Nc1cccc(Cl)c1 9578696 RCFKPQVNQAXDKG-UHFFFAOYSA-N 484.944 3.620 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)Cc2ccco2)cc1 9605654 YBJIHDSBIUIDCN-UHFFFAOYSA-N 495.601 3.656 0 40 JHAB Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)nc(C)c1C 9662172 IUZDPVWGGXCXDH-UHFFFAOYSA-N 469.032 3.961 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)c1 9716256 HVKQKXJJTDBXQP-UHFFFAOYSA-N 487.651 3.860 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(C)=O)C(=O)n3c(nc4ccccc43)[C@H]2C(=O)c2ccccc2)cc1 9731419 JMTLKJYNDAFYNX-VXNXHJTFSA-N 453.498 3.954 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)ccc21 9781937 ZBZXZGJWJIFMRP-JOCHJYFZSA-N 456.564 3.673 0 40 JHAB c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCN(Cc5ccncc5)CC4)c23)c1 9782115 YVFYGUBONJZLBM-UHFFFAOYSA-N 492.674 3.969 0 40 JHAB COC(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2C)cc1 10022375 YXPIDTLLXVSRPH-UHFFFAOYSA-N 468.531 3.521 0 40 JHAB Cc1ccc(NC(=O)CSCCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 10217696 URSUQRGGFCSWOA-UHFFFAOYSA-N 483.590 3.663 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10314407 NVHRMHNYDHBSEB-UHFFFAOYSA-N 481.574 3.814 0 40 JHAB COc1cc2cc(CN(CCCN(C)C)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC 12709049 GOEDDXLWHDDYSA-UHFFFAOYSA-N 456.518 3.670 0 40 JHAB Cc1ccc(-c2n[nH]c(SCC(=O)NCC(=O)Nc3ccc(Br)cc3C)n2)cc1 12972666 HKCSLVKQOCRHNN-UHFFFAOYSA-N 474.384 3.698 0 40 JHAB C[C@@]1(NC(=O)CSc2ncnc3cc(-c4ccc(Cl)cc4)sc23)CCS(=O)(=O)C1 13016056 PRWBDLUWWBAIHF-LJQANCHMSA-N 468.025 3.797 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)N1CCCc2ccccc21 13039050 ILLMXRSSVJNXNS-DTQAZKPQSA-N 482.602 3.787 0 40 JHAB COc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3Cc3cccs3)CC2)c1 13505266 RNMIXSZAYPQCHU-QHCPKHFHSA-N 464.570 3.842 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13506572 GXMTVBJXOHSREC-VWLOTQADSA-N 493.535 3.990 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2C)cc1 13680763 YZAJJYVNJIDXHB-UHFFFAOYSA-N 493.585 3.829 0 40 JHAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N3C[C@@H](C)O[C@H](C)C3)ccc2c1=O 13682275 JPRCHSCNMCUYOP-IAGOWNOFSA-N 453.491 3.999 0 40 JHAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 13856736 OZRQLFRRVMVYIE-YLJYHZDGSA-N 450.535 3.600 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)N1CCN(c2ccccc2)CC1 13881437 QOOBHOWAWVZGEQ-XMHGGMMESA-N 486.391 3.834 0 40 JHAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 14370380 OWKSEGPELYKAAA-GOSISDBHSA-N 452.532 3.531 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2Cc2ccc(OC)c3ccccc23)cc1 15676242 UKANQYKMIMTZQB-VWLOTQADSA-N 456.546 3.823 0 40 JHAB biogenic,in-vitro CCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)ccc1OC(F)F 17102384 UWCTWMHTPHWAHN-CFRMROPGSA-N 460.433 3.617 0 40 JHAB COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CSc2nccc(C)n2)cc1=O 17143983 LVEUHUPDKXWIHB-UHFFFAOYSA-N 464.469 3.905 0 40 JHAB COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 17588868 SZNDUQCUOBEDCN-UHFFFAOYSA-N 453.545 3.795 0 40 JHAB NC1=N[C@H](c2ccc(-n3cnc4ccccc43)cc2)n2c(nc3cc4c(cc32)OCCCO4)N1 19357860 WQNDUWDNZOKNAX-QHCPKHFHSA-N 451.490 3.824 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19941539 DIWJRPQUZFARRN-MHZLTWQESA-N 497.647 3.911 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(-n2ccnc2)cc1 20112030 ITIGQQHFEHIEIW-UHFFFAOYSA-N 452.580 3.531 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(F)c3)nc(O)c2C1 20467764 QJJJBYMRLICGAU-UHFFFAOYSA-N 454.527 3.619 0 40 JHAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503599 IGCSFBOBGNLBFA-XUZZJYLKSA-N 469.585 3.607 0 40 JHAB biogenic,in-vitro Cc1cc2oc(=O)c(CC(=O)NCCCN3CCOCC3)c(C)c2c2occ(C(C)(C)C)c12 20591767 ZUFAOSXRFLNINM-UHFFFAOYSA-N 454.567 3.835 0 40 JHAB Cc1cc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc(S(N)(=O)=O)c1C 21484956 BOGMEDHTODZDBU-UHFFFAOYSA-N 468.556 3.937 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1Cl 22269311 DBCONRODYQDRHX-FQEVSTJZSA-N 450.988 3.687 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCc5ccccc54)cc3)CC2)cc1 22530229 IXYKRXPIXHNKCR-UHFFFAOYSA-N 475.614 3.704 0 40 JHAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1 22536640 CWKXNDAEPUIELT-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)NC4CCN(C(=O)c5ccoc5)CC4)c(=O)c23)cc1 22900732 BAPBGJKLWGCFRM-UHFFFAOYSA-N 490.585 3.838 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)cc1OC 23142838 MUFRUMFLDOWTRQ-FQEVSTJZSA-N 464.541 3.875 0 40 JHAB COC(=O)c1cc2ccccc2cc1OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 24042355 IPWOGSPKJJGZID-UHFFFAOYSA-N 453.925 3.567 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(CC(C)C)c3C)CC2)c1C 24773909 YDVFFWJYBDCBLE-UHFFFAOYSA-N 488.698 3.855 0 40 JHAB O=C(CN(Cc1cccs1)C1CC1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 24774282 WKFYTTOSXOPIDF-UNOMPAQXSA-N 459.568 3.704 0 40 JHAB Cc1ccc(C)c(-n2nnnc2Sc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1 25392432 KJTNSXSNZSLKEZ-UHFFFAOYSA-N 479.635 3.756 0 40 JHAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 27794824 LHPAFGORLNIJQI-MRXNPFEDSA-N 494.338 3.524 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 32908508 CVQYRUANRYTJBI-UHFFFAOYSA-N 457.512 3.972 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3)nc(O)c2C1 33331775 QVHMJYWULQBKQH-UHFFFAOYSA-N 454.527 3.619 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 35144578 LWKFDGZDDRSUQP-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB COc1cc(OC)cc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(C)cc5)c(=O)[nH]c4c3)n2)c1 38653796 AIFBZJUYWKFOGV-UHFFFAOYSA-N 470.485 3.781 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1F 38752255 SYRBSTFZPWPQED-UHFFFAOYSA-N 453.845 3.749 0 40 JHAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cn2)C[C@@H](C)O1 40088079 NHQXNYBYNMRALI-WTGUMLROSA-N 486.638 3.614 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)n1 40286759 KFJHJPXXNCATDT-FGZHOGPDSA-N 493.541 3.527 0 40 JHAB Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)CSc3nc4ccccc4s3)n2)s1 49030778 AIWFIFFGHAVVKO-UHFFFAOYSA-N 457.606 3.502 0 40 JHAB COc1cccc(-c2csc(N3CCN(CC(=O)Nc4cc(OC)ccc4OC)CC3)n2)c1 57688608 PXPZHRCVYFWWBC-UHFFFAOYSA-N 468.579 3.597 0 40 JHAB CCOc1cc(NC(=O)C2CCN(C(C)=O)CC2)c(OCC)cc1NC(=O)c1ccccc1 58201424 FZAFJEVJMNKSPE-UHFFFAOYSA-N 453.539 3.933 0 40 JHAB O=S1(=O)CCCCN1c1ccc(S(=O)(=O)N(CCc2cccs2)Cc2ccoc2)cc1 90612425 PCBOUIGXUDWJQV-UHFFFAOYSA-N 480.633 3.705 0 40 JHAB O=C(C[C@@H](c1cccc(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96114222 CIMXJXULCKARBA-FQEVSTJZSA-N 487.508 3.958 0 40 JHAB biogenic CC(C)CCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C[C@]4(Cl)C(Cl)=C3Cl)[C@@H]2C1=O 104089902 CREZJRTXHZUNDH-YYZRWJJZSA-N 455.165 3.640 0 40 JHAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc1 214660349 FOPPHWKNRPIODU-RCCKNPSSSA-N 498.557 3.799 0 40 JHAB COc1ccc(CCNc2ccc(S(=O)(=O)NCCc3ccc(OC)cc3)cc2C(=O)O)cc1 217619882 NOSMQGPRUIVTEB-UHFFFAOYSA-N 484.574 3.578 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222727664 GHWGKCOQACWUCE-KBXCAEBGSA-N 482.986 3.542 0 40 JHAB CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 223453535 MPBDJTIJYPMNCO-UHFFFAOYSA-N 474.608 3.799 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 224059350 CGDHTFHGQMYDQU-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224153162 SCIQGJHSDUOVND-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1OCc1ccccc1 224314994 OEXIGECKOFAXIZ-UHFFFAOYSA-N 480.586 3.859 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1cccc(Cl)c1 225767776 YVCYQXSZYJFICW-FQEVSTJZSA-N 471.044 3.943 0 40 JHAB S=C(NC[C@@H]1CCCO1)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1 225909091 UXPPBGCTAVTFRU-QFIPXVFZSA-N 472.618 3.982 0 40 JHAB FC(F)(F)c1cccc(N2CCN(C3CCN(C[C@@H]4COc5ccccc5O4)CC3)CC2)n1 252507502 WNICWYUEYMGGNN-LJQANCHMSA-N 462.516 3.527 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N[C@H](CCSC)C(=O)O 256027978 MLBYCWCPZYLYOE-SUMWQHHRSA-N 490.603 3.877 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)C[C@H]3C[C@H]21 257247818 JAQPKAQZWVNVCW-QBUJUVIBSA-N 467.518 3.635 0 40 JHAB Cc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4ccnc(N5CCN(C)CC5)c4)CCO3)n2)cc1 257252944 JWWBSHYUYPZHSV-DEOSSOPVSA-N 473.577 3.543 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H](C)c3ccccc3)Oc3ccccc32)cc1 260853416 YAEDJQBJPAFUJL-UUOWRZLLSA-N 466.559 3.571 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccc(C(F)(F)F)cc2)c1 408554770 FKBVQQAKTYOWTQ-IBGZPJMESA-N 459.428 3.895 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408644323 SMQXNHRQBXTGQV-NMNYSWNBSA-N 476.504 3.794 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1 408648792 ZQOSPUSYFAYFBM-UHFFFAOYSA-N 464.902 3.657 0 40 JHAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 408650909 CINKDRCWCVBVGU-LJQANCHMSA-N 488.496 3.800 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408657831 JEPFJKRPJUUNTG-AJSBUHFISA-N 472.541 3.972 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409146854 UEBWBBXKBIDRFU-MRXNPFEDSA-N 481.578 3.615 0 40 JHAB COc1cc(CO)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409255483 KXFAHTYJUFSXIA-UHFFFAOYSA-N 461.683 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccccc2OC)cc1 409265653 NGAJBGVFNRPQHT-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB O=C(CC1(N2Cc3ccccc3C2=O)CCN(Cc2ccccc2)CC1)NCc1ccccn1 1548348654 POPOFUNPZYKCMW-UHFFFAOYSA-N 454.574 3.779 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccccc1 869370 REICQWIMNOKCHH-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1O 955870 JXKZSLSNRQQZGF-KRWDZBQOSA-N 456.300 3.682 0 40 JHAB O=C(NC(=S)Nc1ncc(Br)cc1Br)c1cncc(Br)c1 977554 GHIUGSYUHMCPGR-UHFFFAOYSA-N 494.994 3.891 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)o1 1329777 NGUVMPPBYDBIKM-UHFFFAOYSA-N 452.945 3.801 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)cc1 3168336 YXTZUAFGDBZGRG-UHFFFAOYSA-N 495.648 3.554 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 3200956 WPWZPUQEKOJWFF-UHFFFAOYSA-N 469.588 3.803 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ncc(Cl)cc1Cl 3254312 WTGBVCNYHXQNTB-UHFFFAOYSA-N 486.377 3.749 0 40 JHAB C[C@@H](CCc1ccco1)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8745439 GGQDPWRJHVXUFG-INIZCTEOSA-N 456.520 3.603 0 40 JHAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(Br)cc4)cc3)nn12 8832743 VJEGNSKRFISNQY-UHFFFAOYSA-N 487.408 3.728 0 40 JHAB COC(=O)c1cc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc(C(=O)OC)c1 8832923 MXHUOFKGBRMNRA-UHFFFAOYSA-N 478.526 3.966 0 40 JHAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Br)c2)cc1 9237817 DIULYFCZUTYZAW-ZWKOTPCHSA-N 490.383 3.764 0 40 JHAB O=C(NCc1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9284801 ASRYKHRKGVQICY-UHFFFAOYSA-N 494.013 3.982 0 40 JHAB CCCCN(C(=O)CSc1nc(-c2ccccc2)cs1)c1c(N)n(CCC)c(=O)[nH]c1=O 9284859 BVQCQMGIPQKMDE-UHFFFAOYSA-N 473.624 3.578 0 40 JHAB Cc1ccsc1CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9338393 XTXPRTDNTVRRHU-UHFFFAOYSA-N 458.561 3.901 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)ccc2O)cn3C2CC2)CC1 9422891 ZEDUMEIEBXDYLS-UHFFFAOYSA-N 464.541 3.884 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12)NC(=O)NC1CCCC1 9510614 OPMTUTPOCYLBGY-UHFFFAOYSA-N 473.529 3.946 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SC[C@@H]3CCCCO3)n2C2CCCC2)c1)N1CCOCC1 9539441 AGPWIBLIWAZMAK-FQEVSTJZSA-N 492.667 3.742 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 9540509 POIRKJGHCZCBJJ-SFHVURJKSA-N 487.578 3.983 0 40 JHAB COc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 9639523 ODUGQLKQVJQSJN-UHFFFAOYSA-N 462.568 3.676 0 40 JHAB Cc1cc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)ccc1Br 9820070 LIRVQVYRGGIAHS-UHFFFAOYSA-N 487.741 3.994 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3OCC(=O)Nc3ccccc3)C2=O)cc1 9892609 FMTLCKHWNIAMQH-JCMHNJIXSA-N 484.512 3.544 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CCN(c2nc3ccccc3o2)CC1 10227064 JVFYJZUPFSAUJV-UHFFFAOYSA-N 465.941 3.983 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)c(C)cc3C)nnc12 10266176 VBPPBYAPEVATBX-UHFFFAOYSA-N 450.564 3.981 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccccc4)no3)c2N)c1 12415740 HYETUNGPUOQXAP-UHFFFAOYSA-N 466.523 3.560 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)cc1Br 12532532 USRLJMKXGBGXOJ-UHFFFAOYSA-N 465.325 3.782 0 40 JHAB Cc1c(O)ccc2c(COC(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc(=O)oc12 12605394 SCKVATCKHDNJSR-UHFFFAOYSA-N 465.483 3.965 0 40 JHAB O=C(CSc1nc(-c2ccccc2)cs1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12765738 XUAGSOBTPKUSMG-UHFFFAOYSA-N 477.608 3.574 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1 12768940 GMPQILPCMKMGAD-HSZRJFAPSA-N 455.555 3.968 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)ccc1C 12797529 NARUFFQIPUPFAY-UHFFFAOYSA-N 453.524 3.741 0 40 JHAB COc1ccccc1-c1cc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)on1 12900847 SPNVHVLDYBXHHB-UHFFFAOYSA-N 492.395 3.619 0 40 JHAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1)c1ccc(OC)cc1 12935516 GOFDOGMFAXXCCK-HSZRJFAPSA-N 458.580 3.566 0 40 JHAB O=C(CSc1nnc(COc2ccccc2Cl)o1)NCc1ccccc1CN1CCOCC1 12946938 CYBWGJOUHXNGPO-UHFFFAOYSA-N 488.997 3.543 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1C 12975724 YTDLTYKGAWCMNR-UHFFFAOYSA-N 455.511 3.612 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC2 12998653 RDQQJAKXPTWMFY-UHFFFAOYSA-N 499.917 3.831 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13030997 CQOWFWXVEKGIAU-MHZLTWQESA-N 484.604 3.801 0 40 JHAB Cc1ccc(Nc2nc(CN3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cs2)cc1 13042138 YDBONWPCYOIULF-UHFFFAOYSA-N 464.563 3.980 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)sc(C(C)=O)c1C 13058671 IBZHINGFNZCEDX-QGZVFWFLSA-N 472.563 3.983 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)cc1Cl 13072332 HRLKEVFGLXSSAK-LJQANCHMSA-N 473.378 3.787 0 40 JHAB C[C@@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cccc2ccccc12 13112728 ALNJOZQWHODERI-CQSZACIVSA-N 458.345 3.870 0 40 JHAB CCCCN(C(=O)/C=C/c1ccc(OCC(C)C)c(OCC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 13120427 QFMIITRVRMOVAM-ACCUITESSA-N 486.613 3.809 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)cc1 13513566 WXFNYBUXNZKDNC-CQSZACIVSA-N 475.950 3.906 0 40 JHAB Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1 13525137 HIMHBVGZJRGTHB-JOCHJYFZSA-N 490.556 3.718 0 40 JHAB O=C1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc2N1 14120517 RQDAANDTOMHSDK-UHFFFAOYSA-N 482.389 3.696 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 14184900 AFRNKXSCDXQGHB-LVXARBLLSA-N 459.477 3.760 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)cc1S(=O)(=O)N1CCCC1 14245941 TXELBBRHZZMFPU-NRFANRHFSA-N 492.041 3.700 0 40 JHAB O=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1C[C@H]1COc2ccccc2O1 15004867 AYKQYAKXHGIMPB-NRFANRHFSA-N 487.531 3.584 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccc(Br)cc2F)CC1 15175591 NPPNVJDXXZZBKX-UHFFFAOYSA-N 479.302 3.573 0 40 JHAB Cn1c(SCC(=O)N(c2ccccc2)C2CCCCC2)nc2cc(S(N)(=O)=O)ccc21 16680214 GAYNMAPQWGHHRN-UHFFFAOYSA-N 458.609 3.679 0 40 JHAB Cc1cc(NC(=O)[C@H](OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)no1 16815414 VDSMGUSULCKYRL-JOCHJYFZSA-N 465.481 3.898 0 40 JHAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCN(C2CCCCC2)CC1 19372483 AYLOKHVPAXGQAA-HNNXBMFYSA-N 491.430 3.994 0 40 JHAB Cc1cc2cc(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C 19825510 QIWMJNRRZHJRBZ-UHFFFAOYSA-N 484.691 3.805 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19940561 AMMRMSUGAMFLLR-SANMLTNESA-N 499.619 3.858 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C 20021665 VWANYJWMVQXQGB-SFHVURJKSA-N 460.596 3.871 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O 20237314 KOGOGJXDGKPDPG-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)Nc1ccc(F)cc1 20573979 RRBIOGXFLYIYHB-DEOSSOPVSA-N 465.481 3.883 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22460466 JFAPXLYLKSKCEJ-INIZCTEOSA-N 461.971 3.506 0 40 JHAB CC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851999 QSISVOZPUIDHIQ-KRWDZBQOSA-N 457.943 3.663 0 40 JHAB Cc1sc2nc(CN3CCN(C[C@@H](O)CO[C@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C 25229405 HPUSREDQHCVTOK-OXQOHEQNSA-N 491.057 3.511 0 40 JHAB CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc1OCC 27022777 PLSLLJBBVCLSOW-KQWNVCNZSA-N 462.571 3.751 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O[C@@H](C)C(=O)Nc3cccc4ncccc34)C2)s1 29040160 KYKGVVREZQSZIJ-DLBZAZTESA-N 487.603 3.576 0 40 JHAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C 30656350 KAPHUKDWZNTBRM-UHFFFAOYSA-N 452.518 3.843 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccccc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640466 BCIGZWSYCZJCKJ-WMZOPIPTSA-N 452.985 3.632 0 40 JHAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3)N(c3ccccc3F)[C@H]2C1 32640866 XTIGNSVOMCSJFY-RDJZCZTQSA-N 455.374 3.863 0 40 JHAB CN1CCC2(CC1)C[C@H](NC(=O)c1cn(C)nc1-c1ccc3c(c1)OCCCO3)c1ccccc1O2 32721458 LDJZGYCAEUSPCT-QFIPXVFZSA-N 488.588 3.966 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C 32901237 VBDRIEQEMVOQHE-NRFANRHFSA-N 459.564 3.720 0 40 JHAB Cc1nc(C(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)nn1-c1ccc(F)cc1 32931141 DHEYRZLFHKNFFG-IBGZPJMESA-N 475.446 3.827 0 40 JHAB Cc1sc2nc(-c3cccnc3)nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1C 33010748 XLQBQPIDQRJNLU-OAQYLSRUSA-N 487.585 3.859 0 40 JHAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccc(Cl)cc1 40396189 AELATKFSFNHNKQ-UHFFFAOYSA-N 495.326 3.943 0 40 JHAB COc1cc(OC)c([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1OC 40486290 QNPDYVJACZUKDA-HXUWFJFHSA-N 455.902 3.885 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1cccc2ccccc12 44873885 KQXLCAKPIQOPAX-UHFFFAOYSA-N 465.619 3.908 0 40 JHAB Cn1nnnc1-c1cccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)c1 59040313 BJORTFYOCNIPJL-NQERJWCQSA-N 464.957 3.943 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1cccc(Cl)c1 66088624 UKAPAHHONLYZRK-MRXNPFEDSA-N 488.949 3.954 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)N[C@@H]1CCc2ccccc21 67255494 OHNINMRUEVLGCE-LJQANCHMSA-N 465.966 3.640 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=S)n(-c3ccc(Cl)cc3)c1=O)N(C(C)=O)CC2 100750022 YNRLFYJBBOOPLV-HXUWFJFHSA-N 487.965 3.765 0 40 JHAB biogenic COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1 101904636 JPENLJDCZCIJEJ-HLLBOEOZSA-N 458.948 3.894 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(F)cc2)cc1OC 113935402 XDDTXZUFGBDQJR-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Br)cc1Cl 145524806 UNFGQBCHPPWBCS-CQSZACIVSA-N 465.731 3.633 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)[C@H](C(=O)c1ccc(Cl)cc1)n1ccccc1=O)CC2 199403122 MGZQECIZBZZDOJ-QHCPKHFHSA-N 466.921 3.528 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O 223604462 GDPGGNZAVGTMED-INIZCTEOSA-N 476.982 3.852 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223983540 KVUCEOPWNCUBDJ-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224323985 DQJHRDRACQHFTI-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224661242 FGWNCMMFSGBXFO-NRFANRHFSA-N 457.640 3.760 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224993942 AYSSECMBWUEBHV-SFHVURJKSA-N 459.546 3.752 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225010450 CNUIBACVTKWKHQ-AWEZNQCLSA-N 472.394 3.623 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)cc2I)cc1 225020757 ZVMHDULKGBWOJV-UHFFFAOYSA-N 472.348 3.882 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 225746772 AWJNUBOXVYLYQB-QFIPXVFZSA-N 480.030 3.550 0 40 JHAB CS(=O)(=O)N[C@H](CC(=O)N1CCc2cc(Br)ccc21)c1ccc(Cl)cc1 225948187 PANJNWVSUILQRA-MRXNPFEDSA-N 457.777 3.672 0 40 JHAB CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(Cl)cc1 226048964 CDOYOXATLIAUJR-UHFFFAOYSA-N 481.405 3.781 0 40 JHAB COc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 230036153 XEDIDQHALWXMSD-XARADAHVSA-N 459.539 3.879 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 231642682 AMUNUHTVZGNSHN-BILGYAHESA-N 468.525 3.777 0 40 JHAB O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccco1)Nc1cc(Cl)cc(Cl)c1 250095997 SNURYBCUOFNALB-BRWVUGGUSA-N 450.322 3.867 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H]2c2cccc(Cc3ccccc3F)n2)CC1 257284102 PBGFBFVZAFEGAG-HSZRJFAPSA-N 453.558 3.750 0 40 JHAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2cc(NC(C)=O)ccc2OC)cc1 257311338 UJAABEYAUDANRS-RYRVMRHHSA-N 495.620 3.647 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C 261058058 NFUPGCDEPHGDBO-LJQANCHMSA-N 491.629 3.541 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408648933 YPFAKAZPMTVGOH-ONGXBYRLSA-N 464.905 3.754 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Br)c(Cl)c1 408660758 VGBINZUOCARPJX-NSHDSACASA-N 469.694 3.776 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408663562 AGZOHJZKTNUVFH-UHFFFAOYSA-N 453.278 3.681 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCCCCC1 408693253 LKKQXWKCHVBERR-UHFFFAOYSA-N 492.041 3.876 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1 409116360 NNBREIYGJJAASD-GOSISDBHSA-N 481.574 3.591 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 409365537 YFBVWHXINHQYBP-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)cc1 409412575 XVQUKBIUPKJZFY-GOSISDBHSA-N 487.603 3.589 0 40 JHAB C[N+](C)=c1ccn([C@@H](C(=O)c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)cc1 1547201205 ZTQUOTGAZKUAQR-OAQYLSRUSA-O 480.338 3.567 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2ccccc2)n1N 687634 TZJJBTMUSQYACG-UHFFFAOYSA-N 462.373 3.681 0 40 JHAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1)NCc1ccccc1 915314 PJIRXZRGHDFLJL-HXUWFJFHSA-N 455.559 3.617 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 1327712 DFUNREQWDOYTTA-UHFFFAOYSA-N 493.676 3.895 0 40 JHAB COc1cc2c(cc1NC(=O)[C@@H](C)N1C(=O)c3ccccc3S1(=O)=O)oc1ccccc12 2647719 GYQKDYVLCBZMLI-CYBMUJFWSA-N 450.472 3.766 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccc2c(c1)OCCO2)c1ccccc1 2650646 WQXVZULEPYXTLN-GOSISDBHSA-N 474.513 3.673 0 40 JHAB Cn1nc(C(F)(F)F)c(Br)c1-c1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2809159 GRIGSIVXPWOKPD-UHFFFAOYSA-N 484.305 3.983 0 40 JHAB COc1ccccc1CNC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)n1N 3309980 GPYIKYNQKJMAGA-UHFFFAOYSA-N 459.984 3.944 0 40 JHAB CCN(CC)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 3316062 TWVHSOLYHZPNSG-UHFFFAOYSA-N 453.992 3.611 0 40 JHAB O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 3383557 RQEZHAMOAMUEHV-UHFFFAOYSA-N 476.023 3.842 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CC[C@@H](C)C2 3409555 NFRLZTSKNQOZPJ-ZIAGYGMSSA-N 493.603 3.637 0 40 JHAB CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CC1 4237029 RVZBEKDIMJWBRD-LDWUQXNOSA-N 477.671 3.746 0 40 JHAB biogenic,in-vitro Cc1cn([C@@H]2C[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 4886884 FZDHVUVGQXVYOP-ZNZIZOMTSA-N 484.552 3.502 0 40 JHAB biogenic COc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 6176805 VTODKUGZAZGQMG-LJQANCHMSA-N 453.564 3.923 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(OC)c1 6501421 SDQDTZDFUUDNAC-OAQYLSRUSA-N 480.569 3.511 0 40 JHAB CCN(CC)c1ccc([C@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 8438582 LLYCKJVJWFLVCN-AALWMKDKSA-N 475.626 3.971 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 8680642 YUQMYCBHUCJIFF-DEOSSOPVSA-N 463.534 3.821 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc(CN2CCCC2)cc1 8746951 BAMWWFFNZOVLDG-UHFFFAOYSA-N 496.612 3.570 0 40 JHAB CN(CCCC(=O)Nc1nn2cc(-c3ccccc3)nc2s1)S(=O)(=O)c1ccc(F)cc1 8825557 QLEFEGRRDHEDMT-UHFFFAOYSA-N 473.555 3.636 0 40 JHAB C[C@@H]1CSC(N(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2ccc(Cl)cc2)=N1 9125129 MCIQYDSTMZJTTR-JLCFBVMHSA-N 456.955 3.632 0 40 JHAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1cc(C)ccc1OC 9152098 DTVBUPXPNCEFPA-GOSISDBHSA-N 472.592 3.718 0 40 JHAB CCCN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9171939 RDUFUWZQAQBNIH-SFHVURJKSA-N 490.676 3.573 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)Nc1nccs1)CC2 9184005 YHSUKJCARFGVBN-QFIPXVFZSA-N 466.563 3.846 0 40 JHAB CCC(CC)c1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191069 JVPNRCMKYBQOOF-IBGZPJMESA-N 483.638 3.980 0 40 JHAB COc1ccc2cc(CN(C)C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cn3)ccc2c1 9209308 ATVJASKFPGIZFF-UHFFFAOYSA-N 485.631 3.779 0 40 JHAB COc1cccc(C(=O)c2cn(CC(=O)NCc3ccc(C)cc3)c3nc(C)ccc3c2=O)c1 9268230 LYVUREVIRWHJAO-UHFFFAOYSA-N 455.514 3.569 0 40 JHAB CCCCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(CCC)c(=O)[nH]c1=O 9284210 FBFPCQQKTWAHSD-UHFFFAOYSA-N 493.939 3.521 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3cccs3)n2)cc1OC 9378058 OXKDESZXFMZSBY-MRXNPFEDSA-N 480.575 3.858 0 40 JHAB CCOc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccccc1 9382138 XZUJKMNLORELSF-HSZRJFAPSA-N 499.614 3.997 0 40 JHAB COc1ccc(N(Cc2nnc(-c3cccs3)o2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9441068 YODFIJXHOGHQCZ-UHFFFAOYSA-N 485.543 3.973 0 40 JHAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21 9464880 NJMLZBUPHJQPRT-QGZVFWFLSA-N 488.635 3.587 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)c2nccn2C)cc1 9467747 PLPPXQXMZQMEDD-UHFFFAOYSA-N 464.341 3.613 0 40 JHAB COc1ccccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C 9519235 SOQSMVHFWLLLBM-AWEZNQCLSA-N 483.931 3.534 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 9546215 VWLCHDZBXWZOHN-UHFFFAOYSA-N 497.525 3.697 0 40 JHAB COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCCC2)cc1=O 9622106 DMXRPTXGVHDPKM-UHFFFAOYSA-N 453.461 3.770 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 9791529 SOGRKHRETYJCLU-UHFFFAOYSA-N 496.633 3.841 0 40 JHAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)ccn3n2)cc1 10273855 WHWURFHFYYLJPT-UHFFFAOYSA-N 453.296 3.573 0 40 JHAB O=C(Nc1ccc(OCC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 10979405 SVXBQMBTUUCEFH-UHFFFAOYSA-N 478.439 3.945 0 40 JHAB O=C(N[C@H]1CCS(=O)(=O)c2ccccc21)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 11376715 HQGPFDDXZJFPCQ-KRWDZBQOSA-N 468.535 3.783 0 40 JHAB COc1ccc(NC(=O)[C@@H](OC(=O)CCn2c(=O)n(C)c3ccccc32)c2ccccc2)cc1 11490829 DGPFBPQWNRAEPD-DEOSSOPVSA-N 459.502 3.662 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 11507390 JSBXBJHIRLWRKX-LBPRGKRZSA-N 472.876 3.792 0 40 JHAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 11974508 GMVGSSMPKWPQEI-JOCHJYFZSA-N 498.674 3.587 0 40 JHAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)cc1 12417636 MDLUDXXOLZOEOS-UHFFFAOYSA-N 457.460 3.560 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccccc3OC)cc2c1 12708295 VHQNGVRLKBDYNJ-UHFFFAOYSA-N 452.555 3.921 0 40 JHAB C[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)CCCC2 12993062 UYDYTRUESKJMFH-GOSISDBHSA-N 463.578 3.822 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(OC(F)F)cc3)c2)CC1 13013101 YBQYTNJXALAKEI-UHFFFAOYSA-N 473.929 3.520 0 40 JHAB O=C(Nc1nccs1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl 13100413 DBLLVYOWLMLCOP-OAHLLOKOSA-N 456.376 3.978 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]n2)c1 13121832 VHKNTWVPKWHNTB-UHFFFAOYSA-N 478.534 3.551 0 40 JHAB COc1ccc(Cn2nnnc2S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1 13164691 ZMPHMUSUUFFHTP-SFHVURJKSA-N 451.596 3.692 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)c(OC)c1OC 13567298 MMCOPBYHZOPPEZ-OAHLLOKOSA-N 453.520 3.562 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)cc1OC 13567516 TUAGKPGPPVQTAP-MRXNPFEDSA-N 455.511 3.703 0 40 JHAB Cc1cc(NC(=O)CCSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)no1 14045227 JASOHAWOECEPKT-UHFFFAOYSA-N 460.519 3.510 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2Br)o1 14138678 OFASKEDQRSURKG-CYBMUJFWSA-N 476.352 3.890 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCSc4ccc(F)cc43)CC2)c1 14241505 IOWXTCAJTXJOLJ-OAQYLSRUSA-N 476.595 3.782 0 40 JHAB COc1c(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc2ccccc2c1Br 14274845 UVAMTYDJMBZNIP-UHFFFAOYSA-N 498.358 3.964 0 40 JHAB COc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cc1NS(=O)(=O)c1ccc(F)cc1 14367883 IRTUIMQFJCOLES-PEBXRYMYSA-N 472.494 3.802 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16042940 AHPHQJCTZGBEMP-QUMGSSFMSA-N 478.504 3.809 0 40 JHAB biogenic CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(I)c1OCC 19691986 SILSKVHPRPKMLX-UHFFFAOYSA-N 498.321 3.743 0 40 JHAB Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C 19824247 HWKDZNSZCQFCHA-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB CCN(CC(=O)N[C@H](C)c1cccc(Br)c1)S(=O)(=O)c1cc(C)ccc1OC 20014791 PGPFUCNDZKXKLY-OAHLLOKOSA-N 469.401 3.654 0 40 JHAB Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20105211 PPXGWHFJDBIQCI-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)c1ccc(Br)s1 21462380 CZKFCMMXTYTKIO-UHFFFAOYSA-N 498.376 3.930 0 40 JHAB O=S1(=O)CC[C@@H](Cc2nnc(SCc3csc(COc4ccc(F)cc4)n3)o2)C1 21625855 RKYAHXOSFXYAJC-LBPRGKRZSA-N 455.558 3.514 0 40 JHAB COc1ccc(-c2nn3c(SCC(=O)Nc4cc(Cl)ccc4C)nnc3nc2O)cc1 22720599 WVBVKSKOZQHXMU-UHFFFAOYSA-N 456.915 3.593 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)C(C)(C)Oc4ccc(Cl)cc4)CC3)n2)cc1 22903721 IZZKBVFYTVZTBW-UHFFFAOYSA-N 470.957 3.900 0 40 JHAB COc1ccc(OCCN2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1 22919233 PCHDASHYKLCOLP-UHFFFAOYSA-N 476.602 3.857 0 40 JHAB O=C(CN1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1)Nc1ccc(F)cc1 22919259 DYZJGGAMDDXPSW-UHFFFAOYSA-N 477.565 3.547 0 40 JHAB O=C(NCc1ccccc1)C1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)CC1 23968461 CEYUXUTXPZXWIG-UHFFFAOYSA-N 491.661 3.545 0 40 JHAB CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)cc1 32906693 SVEMAOFLFQACPX-UHFFFAOYSA-N 477.404 3.851 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2CC)cc1 33606041 JBFQYIHOVCYAEQ-UHFFFAOYSA-N 471.558 3.539 0 40 JHAB O=C(NCc1ccccc1)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 38638413 BPRITBSWCFUUJZ-DEOSSOPVSA-N 476.552 3.917 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 44874510 JGIIHENKIQJNAA-GOSISDBHSA-N 494.057 3.805 0 40 JHAB Cc1ccc([C@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(=O)CCC(=O)O)o1 46085330 DYRHWVYUVQQUKR-OAQYLSRUSA-N 481.530 3.931 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)Nc1ccc(Br)cc1 57428821 NJSSCUZCVMNXHR-UHFFFAOYSA-N 456.321 3.615 0 40 JHAB Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)no1 58223022 OHPLGCHOXBDRJE-MRXNPFEDSA-N 452.536 3.784 0 40 JHAB COc1cc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(C)cc2)cc(OC)c1OC 59502317 FFDQTWQOBUAPRU-UHFFFAOYSA-N 460.486 3.921 0 40 JHAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@]21O 61996983 ZIXDIMQUKHSJHV-DILCGNMASA-N 477.045 3.740 0 40 JHAB biogenic CCN(CC)c1ccc(NC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)c(C)c1 67317124 LLNDBLGIWWFAHV-UHFFFAOYSA-N 454.600 3.637 0 40 JHAB CC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(Cc5ccccc5Cl)c(=O)n(C)c4nc23)cc1 96306684 IXARYGQVRYZIQU-UHFFFAOYSA-N 475.936 3.660 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223253293 GWRBKQNTZXSQCO-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB CC[C@@H](C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224036986 KWMVOLSZALTSPD-IBGZPJMESA-N 456.967 3.836 0 40 JHAB CC(C)Sc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)s1 224157143 LJMSQUNZISITDJ-UHFFFAOYSA-N 475.061 3.873 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3C)Oc3ccc(C)cc32)cc1 224504732 AFQCYRNKLDPEHI-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1 225097978 DDEPRFUFPPMSKT-SFHVURJKSA-N 460.581 3.787 0 40 JHAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1 225467049 ZBIMDBGMTOPLME-NHCUHLMSSA-N 455.609 3.760 0 40 JHAB O=C(NCCSCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225484914 NYFCVHQKJWOURX-UHFFFAOYSA-N 471.019 3.929 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2cccc(OC)c2)Cc2ccccc2)cc1 226064886 JIXABRZTSSNOSP-UHFFFAOYSA-N 468.575 3.948 0 40 JHAB COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 253401210 MPTLKOOXVQVNES-HNNXBMFYSA-N 455.486 3.514 0 40 JHAB biogenic,in-vitro CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@@H]3C[C@H]21 257266310 MCKMTLNUULXFNV-RZBWMALZSA-N 467.518 3.635 0 40 JHAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)c2ccccc2CN2CCOCC2)N1Cc1ccccc1 257336247 YNQZMUQCKUPWQS-FTJBHMTQSA-N 461.606 3.705 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260733671 KOKWKMPEUGIZIN-LJQANCHMSA-N 494.057 3.665 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 408584167 MOKVCPAUOBPAPH-QGZVFWFLSA-N 450.988 3.641 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)c1C 408588132 CMXZKVPKQPVREA-UHFFFAOYSA-N 457.640 3.662 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCCCC1 408594552 SURPZOVPTANSAU-UHFFFAOYSA-N 463.003 3.869 0 40 JHAB CCCNC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1C 408626696 VWYIUFXXIKDAPW-UHFFFAOYSA-N 450.004 3.608 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408651972 CTEXBRLFMYHMPM-ATZDWAIDSA-N 464.905 3.754 0 40 JHAB NC(=O)[C@@H]1CCCN(Cc2ccc(NC(=O)c3cc4c(C(F)(F)F)cc(O)nc4o3)cc2)C1 590708464 ANMGFYMWRUUEEC-CYBMUJFWSA-N 462.428 3.502 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N1CCC(CO)CC1 643584300 ZFJXYGWVXZHRLJ-UHFFFAOYSA-N 464.610 3.627 0 40 JHAB CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1 1772572849 SJOFSBIUJPEXTG-SFHVURJKSA-N 492.624 3.609 0 40 JHAB O=C(NCc1ccc(F)cc1F)[C@H]1C[C@@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056226332 PKXULUXWNXRQDC-IRLDBZIGSA-N 470.438 3.660 0 40 JHAB Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 884856 AHWBETVEKMXMPN-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 914839 GTBIKPSDMJCCLE-UHFFFAOYSA-N 463.559 3.940 0 40 JHAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1 1336039 SNVSBJGGKLQAGU-OAQYLSRUSA-N 480.540 3.957 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2F)o1 2414990 GFCMXQMMWBHAFK-SFHVURJKSA-N 461.515 3.991 0 40 JHAB COc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2621111 AJPODEYJLZGHCN-LLVKDONJSA-N 458.820 3.668 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1F)NC(=O)NCc1ccccc1 2623118 OZBNNTPKGIXOJY-UHFFFAOYSA-N 462.510 3.587 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCCc1ccccc1 2720000 IQFZUCNEOFURDI-UHFFFAOYSA-N 458.008 3.985 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2Cl)c1 3280603 RZWUMIDFUHPICV-KRWDZBQOSA-N 498.988 3.953 0 40 JHAB COC[C@H](C)n1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O 3403019 VOTPRTNINLJONU-HNNXBMFYSA-N 463.567 3.715 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N3CCc4ccccc4C3)cc2C1=O 3475555 YLQZIYDBDBRSBZ-UHFFFAOYSA-N 454.482 3.537 0 40 JHAB CC(=O)c1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)c1 6147691 SEDDOHUPMJDDAC-UHFFFAOYSA-N 468.579 3.522 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCCCCC2)cc1 6408876 IGDCDKHXJHTOMY-DEOSSOPVSA-N 458.566 3.845 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2=O)cc1OC 8825808 BRJAUFJYQUGCFP-GOSISDBHSA-N 466.534 3.775 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3nc(-c4ccc(F)cc4)no3)C2=O)cc1 8883007 CRBSULXADCXTGE-UHFFFAOYSA-N 488.475 3.889 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)N2CCCCCC2)cc1Br 9238849 RVBAZMWWMWXSOQ-IAGOWNOFSA-N 466.405 3.519 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1 9513933 ARYQOQWYUPOQKS-QFIPXVFZSA-N 490.629 3.961 0 40 JHAB COc1c(F)c(F)cc2c(=O)c(C(=O)NCc3noc(-c4ccccc4)n3)cn(C3CC3)c12 9532171 BYIKOBOBQJGYQZ-UHFFFAOYSA-N 452.417 3.603 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1 9540154 UGTMXVNDWHVOIV-UHFFFAOYSA-N 488.581 3.918 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1OC 9545950 GWERCTIYOZMDHP-UHFFFAOYSA-N 463.508 3.624 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1 9724445 DDCNNEIHGUCNTM-QGZVFWFLSA-N 457.556 3.652 0 40 JHAB O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849291 KGSHZWMFTLLANX-UHFFFAOYSA-N 479.519 3.979 0 40 JHAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9885103 LZCLQRZXHPAQQE-PGRDOPGGSA-N 484.647 3.881 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3ccc(OC)c(OC)c3)nnc12 10052835 PHWRSACDMNHYSN-UHFFFAOYSA-N 495.605 3.612 0 40 JHAB Cc1ccc(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1S(=O)(=O)N(C)C 10236853 OXSNNAOEIUMGAM-UHFFFAOYSA-N 472.567 3.942 0 40 JHAB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 10277358 BXYJQQRJGUSRMK-UHFFFAOYSA-N 480.030 3.536 0 40 JHAB COc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)cc1OC 10298242 UWGFPVQJFQLREV-GOSISDBHSA-N 472.292 3.854 0 40 JHAB CCN(CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 12622643 FDHALMMOUMKRJG-UHFFFAOYSA-N 464.957 3.840 0 40 JHAB NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCC2)c2ccc(C3CCCCC3)cc2)c1N 12709646 ZBXGQPOINXAXRH-UHFFFAOYSA-N 469.611 3.578 0 40 JHAB CCN1CCC(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 12772248 IBKDTXZOAMSAAZ-UHFFFAOYSA-N 495.995 3.702 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1)C(=O)O 12896564 BCONSNMHVHWOBN-BDJFWFNGSA-N 486.565 3.877 0 40 JHAB biogenic CCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1OC 12907080 XGGGCAIYBABVAX-UHFFFAOYSA-N 472.607 3.510 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 13001925 SCZGFXJRUZJDJY-UHFFFAOYSA-N 472.467 3.833 0 40 JHAB Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)n1C(C)C 13069790 LXFCTGUMFAYUPW-UHFFFAOYSA-N 464.559 3.652 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COCc1nc2ccccc2s1 13114910 BDLVMLQEYOKJRL-UHFFFAOYSA-N 459.593 3.935 0 40 JHAB CC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1-c1ccccc1 13121440 QVASGAQKCCRHAK-INIZCTEOSA-N 463.515 3.776 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508267 ITBPNQVEKZQTNM-XMMPIXPASA-N 495.942 3.761 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13670672 PDSUSYFYICZBDT-UHFFFAOYSA-N 494.057 3.926 0 40 JHAB O=C(c1ccncc1)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1 14010918 WUCIVFYERUDVLF-QHCPKHFHSA-N 492.938 3.559 0 40 JHAB CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccc(Cl)cc1Cl 14163512 PJBSNBPCQVFIDG-OAHLLOKOSA-N 457.339 3.702 0 40 JHAB Cc1c(/N=c2\scc(-c3ccccc3)n2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C 15224380 RCVZRFUAJUBBEX-RQZHXJHFSA-N 475.618 3.579 0 40 JHAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@]23C(=O)N(C)c2ccccc23)cc1OC 16742488 MXZIOXDJMJATAC-GDLZYMKVSA-N 496.519 3.729 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccc(F)cc3)c12 16992761 GYCQULUFEDXPNG-HXUWFJFHSA-N 496.539 3.975 0 40 JHAB Cc1ccc(-c2ccc(OCCNC(=O)c3ccccc3I)nn2)cc1 17051724 GCCHTRRLHAXADF-UHFFFAOYSA-N 459.287 3.865 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18059962 CPFPTKVDOSSGQS-DPLHUUCSSA-N 478.476 3.903 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1C 20017268 JWFOKGQZBAKNIS-UHFFFAOYSA-N 456.486 3.850 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)ccc1Cl 20455748 CNJXVZZUYIESIX-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1OC 20461935 GJHGHHLZBKGAHS-RUZDIDTESA-N 468.575 3.684 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 20577315 JCSMWCQOMDCBLB-DEOSSOPVSA-N 466.946 3.810 0 40 JHAB Cc1c(CCC(=O)NCCCN2CCOCC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 20624134 ZLGIVMLXAKNVIJ-UHFFFAOYSA-N 454.567 3.916 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccc(C)cc3)n(Cc3ccc(OC)cc3)c(=O)c2n1 20981684 MMNARZDLNLTQDS-UHFFFAOYSA-N 463.563 3.709 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(OC)c2)cc1 22271545 IMXGRCKFWKFPOA-QHCPKHFHSA-N 454.548 3.622 0 40 JHAB COc1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)c1 22409615 ZDWYAUKBWDXNKK-UHFFFAOYSA-N 471.546 3.800 0 40 JHAB CCOc1cc(/C=C/C(=O)O)cc(Br)c1OCC(=O)Nc1ccccc1OC 22638120 ZVWNQIRPPKSOAQ-CMDGGOBGSA-N 450.285 3.972 0 40 JHAB Cc1nc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)sc1Cc1ccc2c(c1)OCO2 23652847 LHBYIFUTRIAVAE-UHFFFAOYSA-N 462.531 3.969 0 40 JHAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23983120 WFUPWCCQBSGMGZ-UHFFFAOYSA-N 452.514 3.984 0 40 JHAB c1csc(-c2csc3nc(CN4CCOCC4)nc(Sc4nnnn4C4CC4)c23)c1 23989456 HANODROOLGCLNM-UHFFFAOYSA-N 457.610 3.725 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1CN1CCN(Cc2cc(=O)n3ccccc3n2)CC1 24984706 WBWDPBOKFIKJIC-UHFFFAOYSA-N 480.565 3.543 0 40 JHAB O=C(CN1CCN(C(=O)CN2CCCSc3ccccc32)CC1)Nc1ccccc1C(F)(F)F 26853362 ZWGAMNSMZSZLPW-UHFFFAOYSA-N 492.567 3.791 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 27075923 LKZBLJXQHFYYFM-LIONHTAISA-N 465.509 3.849 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)S(C)(=O)=O 30847860 SXCTWEWHAYXMBC-RUZDIDTESA-N 452.576 3.984 0 40 JHAB C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N(C)Cc1c(Cl)nc2sccn12 32754392 PDRMQHTVHBLIJX-CSNVJCEJSA-N 450.008 3.664 0 40 JHAB Cc1cc2oc(=O)cc(COC(=O)C3CCN(c4ccc(C(N)=O)cn4)CC3)c2cc1C(C)C 32873900 KVERXCNIMUWNFV-UHFFFAOYSA-N 463.534 3.679 0 40 JHAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2C)C(C)C)cc1 33676840 ZVLIDEQCYQORSH-FQEVSTJZSA-N 453.568 3.682 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 33742306 IBMLTSWMCGBFDL-UHFFFAOYSA-N 468.531 3.908 0 40 JHAB COc1ccccc1OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1[C@H]1CCS(=O)(=O)C1 41024841 YBILFOJDNRLISF-KRWDZBQOSA-N 475.954 3.589 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccc(Cl)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41024999 CSUMXXPYAXPPBB-QGZVFWFLSA-N 489.981 3.898 0 40 JHAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCC(Cc4ccccc4)CC3)=C2C(=O)OC)cc1 57415333 HGRIDEDEGGMPFX-VWLOTQADSA-N 463.578 3.821 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 64986373 MHRDSMATHLXDLW-HSZRJFAPSA-N 468.531 3.607 0 40 JHAB COc1cc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc(OC)c1 67219510 YHLYJDAYPHHAQR-UHFFFAOYSA-N 495.513 3.515 0 40 JHAB COc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCC(C)CC3)cc(OC)c1OC 71327916 WSDVATLJUFIFHB-UHFFFAOYSA-N 465.550 3.889 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)sc1C 72191772 KIJHQFFHCMHOGF-CMDGGOBGSA-N 477.015 3.602 0 40 JHAB COc1ccc(CN2C(=O)/C(=C\c3cnc(N4CCOCC4)s3)c3ccccc3C2=O)cc1 95926534 ZQNHOINTPTXKJL-HMAPJEAMSA-N 461.543 3.712 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 96113679 WUAUEDCPASXHOJ-FPOVZHCZSA-N 498.576 3.774 0 40 JHAB biogenic CCC[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 98063930 OWEQGUMTLGFTIY-UYAOXDASSA-N 484.549 3.528 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 98086661 ZXALFFWNTOLUMW-VLOXRPPESA-N 476.579 3.632 0 40 JHAB CCCC[C@@H](C(=O)OCC(=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 100615151 LUVMLAFXFMGZBS-DCERHLTCSA-N 455.938 3.678 0 40 JHAB COc1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1 100619855 RHQXTCPJTIAMAT-SUXCYGLUSA-N 461.360 3.992 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2CC)cc1 101164083 VPALPRROHYRHEJ-UHFFFAOYSA-N 453.568 3.530 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1=O 106742947 CKIQPQDJGSQLHA-UNOMPAQXSA-N 454.504 3.612 0 40 JHAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)OCCO2 222672799 UCQIHOPFRDTOJN-KRWDZBQOSA-N 452.532 3.774 0 40 JHAB Cc1cc(N(CC(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)ccc1Br 223764539 ZHCBRXBBFJZREE-UHFFFAOYSA-N 483.428 3.842 0 40 JHAB CN1CCN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)CC1 224018309 FIPOUUPFTMGZJI-UHFFFAOYSA-N 460.047 3.522 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224259179 AKIJOQQDSSCBDJ-QHCPKHFHSA-N 487.666 3.828 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C 224820966 DGYPXNGELVAEDY-NRFANRHFSA-N 457.640 3.760 0 40 JHAB CSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)s1 225351186 NLTMAKCPDGYACB-UHFFFAOYSA-N 458.656 3.655 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C)c1ccccc1 225675040 AEVOFHXJNMSYTJ-OAHLLOKOSA-N 467.572 3.892 0 40 JHAB Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 225943458 JRDUMHKISWNRHJ-KDURUIRLSA-N 454.644 3.591 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3c(C)nn(C)c3C)C2)ccc1Cl 257205463 AZEAKYJGHFIHKW-SANMLTNESA-N 489.060 3.909 0 40 JHAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)cn1 257255301 KGZGOGXWNQQFJW-SANMLTNESA-N 458.518 3.857 0 40 JHAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1 257321207 WAPGMFLTNZYZQV-OAQYLSRUSA-N 463.553 3.529 0 40 JHAB CCc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1 257332596 XXYSFJCXAKIYDG-SGIRGMQISA-N 459.514 3.702 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2O1 260763968 IUMYCFIKEXRJKU-FXAWDEMLSA-N 488.606 3.811 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408596588 WVSVCJBJZLGZPY-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc2ccccc12 408617533 GXOXHLNFNSJTLV-UHFFFAOYSA-N 491.535 3.973 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)cc2)cc1 408619447 MNBYNOWIODQWLJ-UHFFFAOYSA-N 453.520 3.731 0 40 JHAB COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 408635560 DSFDVMGFEAZEMH-UHFFFAOYSA-N 476.595 3.983 0 40 JHAB CCOc1cc(C(=O)O)cc(I)c1OCC(=O)Nc1cccc(C)c1 408636676 SPQQBDRNEIPFMU-UHFFFAOYSA-N 455.248 3.714 0 40 JHAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408655441 RVUWGMQZLSXJAG-LATRNWQMSA-N 452.869 3.526 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409124701 CEWKJNJBOOPHBR-INIZCTEOSA-N 453.568 3.837 0 40 JHAB Cc1cc(Br)ccc1NC(=O)Cn1nc(CNC(=O)c2ccccc2C)n(C)c1=S 409158220 WZSSGHLLLGHOIQ-UHFFFAOYSA-N 488.411 3.899 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)c1 409165546 ZHAFCIUDEWPMAG-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cncnc3C)Cc3ccccc31)N2Cc1cccnc1 643578421 VJTLUWVJBKXKDM-RPBOFIJWSA-N 484.604 3.612 0 40 JHAB CS(=O)(=O)N1CCC[C@H](c2nnc3sc(Cc4ccc(-c5ccccc5)cc4)nn23)C1 1505838418 BBNYEUZXYHZEQU-IBGZPJMESA-N 453.593 3.583 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(F)c(Cl)c1 941718 FYCIPYDATIQODE-NRFANRHFSA-N 480.879 3.868 0 40 JHAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)ccc23)cc1 2114244 PHZWWOLPNCUKGT-VWLOTQADSA-N 459.454 3.790 0 40 JHAB biogenic COc1nnc(-c2ccc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)c2ccccc12 2433110 GICPVBXFARENCF-FXAWDEMLSA-N 452.514 3.727 0 40 JHAB biogenic Cc1ccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 2633947 QKJSFKXMEXRFHL-UHFFFAOYSA-N 493.541 3.953 0 40 JHAB Cc1ccccc1-c1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C 2646577 VSAZNQHIRZTQDL-UHFFFAOYSA-N 470.620 3.940 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C/c3ccc(Br)cc3)C(=O)O2)cc1 3222529 ZPPDKYCUJIPQFY-QGOAFFKASA-N 463.353 3.824 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc3cccnc23)S(=O)(=O)c2ccccc2)cc1 3279698 YFIGHNOPEZNKKE-UHFFFAOYSA-N 475.570 3.798 0 40 JHAB COc1cc(/C=C2/N=C(c3ccccc3I)OC2=O)ccc1OC(C)=O 3283394 ZHYSVFCWXHPFLQ-OQLLNIDSSA-N 463.227 3.570 0 40 JHAB Cc1sc2nc(SCC(=O)N3CCC(C(=O)O)CC3)n(Cc3ccccc3)c(=O)c2c1C 3291058 YISICONFQFETGO-UHFFFAOYSA-N 471.604 3.538 0 40 JHAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@](C)(C(=O)C1)C3(C)C)CC2=O 8440139 DJVURJSKRPFLKP-XDZXDJIYSA-N 458.643 3.960 0 40 JHAB CC(=O)[C@H]1[C@@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9087761 RJYNYXRVPJSOJH-PSELDJGJSA-N 453.473 3.783 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1 9335823 HJCZJOUIKUBDPL-MQMQVCBVSA-N 494.569 3.808 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)cc1F 9363969 ZYYFXQOIOVIUMB-UHFFFAOYSA-N 456.539 3.893 0 40 JHAB COc1ccc(C2=NN(C(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)[C@@H](c3ccco3)C2)cc1 9378240 AXDVUBUOKPMOGE-JOCHJYFZSA-N 492.557 3.560 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)COc1cccc(F)c1 9540600 OJJIWLDDUQNLCF-UHFFFAOYSA-N 460.483 3.661 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 9545149 OMDOXDGBVUJGGZ-QGSNTTEGSA-N 481.014 3.546 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)nnc2N2CCOCC2)c1 9549972 CXPPIRZHSXDNNT-PZJWPPBQSA-N 455.628 3.686 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccccc2)C1 9614727 BYKKCBGPDYSFLD-OAQYLSRUSA-N 468.557 3.641 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1 9616790 BZVMVYSCCSAOMR-UHFFFAOYSA-N 480.015 3.682 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1nc2ccccc2o1 9644135 LUYGCBRIRIKXSQ-UHFFFAOYSA-N 457.552 3.972 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 9663971 QVSGLCHDTCEHGE-SFHVURJKSA-N 487.512 3.710 0 40 JHAB C[C@@H](Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9670658 XMQPMNNLPJIZBV-OAHLLOKOSA-N 458.527 3.719 0 40 JHAB Cc1nc(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2)cs1 9724880 WMEGXNZCDXPNPR-UHFFFAOYSA-N 499.614 3.929 0 40 JHAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 9782572 QLUBZMVJIQLECC-YLJYHZDGSA-N 482.631 3.606 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2ccccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974050 QCNONIXGHOCGOA-UHFFFAOYSA-N 466.563 3.603 0 40 JHAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1OC 10041476 SCCQKECFCIVPLH-ZRDIBKRKSA-N 495.605 3.510 0 40 JHAB COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(OC)cc1Cl 11288141 ILZRIZPCGPFFTL-XMMPIXPASA-N 467.909 3.916 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1 12479615 SJUWUBJOYZSAAR-OAQYLSRUSA-N 497.596 3.822 0 40 JHAB CCc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 12775842 PTDCTOWOWBIWFI-UHFFFAOYSA-N 460.596 3.628 0 40 JHAB CC(C)N(CCNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C(C)C 12816718 QWCJVZLJVPOOQJ-UHFFFAOYSA-N 464.459 3.629 0 40 JHAB CCOc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 12871682 HJGGWDVPMZFOOU-QFIPXVFZSA-N 494.617 3.780 0 40 JHAB CCCCN(Cn1nc(-c2ccc(Br)cc2)oc1=S)[C@H]1CCS(=O)(=O)C1 12884374 PXHQWMZBTMPXIG-HNNXBMFYSA-N 460.419 3.882 0 40 JHAB CN(C(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1C(=O)NCc1ccco1 12905778 SVMOMYSOIGMLSL-UHFFFAOYSA-N 474.561 3.523 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(-c2ccccc2)cc1 12916108 KIIZJUQEOYOEPS-LJQANCHMSA-N 457.530 3.955 0 40 JHAB CCOc1ccc(OCC)c(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 12920424 DLCGFWLITIVDOT-UHFFFAOYSA-N 496.633 3.619 0 40 JHAB Cc1ccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498534 LMVJKZQBEOKUQU-LADGPHEKSA-N 476.581 3.995 0 40 JHAB CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1 13511817 QCUXESGAQXGZPR-UHFFFAOYSA-N 491.533 3.587 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 13585538 BYKTWNMXJAXWNR-UHFFFAOYSA-N 480.586 3.628 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1C 13669978 KJNKVFCIVJXIBN-UHFFFAOYSA-N 458.458 3.595 0 40 JHAB O=C(NC[C@H](O)c1ccccc1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 13721940 ZKCGILICYLBSPA-IBGZPJMESA-N 471.535 3.700 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1Cl 13856510 PONOLKVSKOJVQO-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nnc3c(n2)[nH]c2ccccc23)c2ccccc2)cc1 13945447 HXLZWYKHROLIGU-FQEVSTJZSA-N 490.570 3.626 0 40 JHAB O=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 14368960 VGHGMABBPVRDTR-UHFFFAOYSA-N 491.642 3.917 0 40 JHAB CCCn1c(CCC(=O)Nc2cccc(C)n2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 14683687 ZDJQDUICVPXSMP-UHFFFAOYSA-N 455.584 3.506 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1O[C@@H](C)C(=O)O 15013217 DPLIRFKSBJFEEF-JRUYLCMPSA-N 465.289 3.947 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CSc4ccccc4)cc3)nc2s1 15771362 IZZCEPSOZXUCLF-UHFFFAOYSA-N 466.544 3.547 0 40 JHAB COc1ccccc1N(CC(=O)NCC(F)(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl 16695089 NWLBROYTCBWPKM-UHFFFAOYSA-N 471.284 3.876 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(O)n2)cc1 16840146 LMOGAZQYPJOEQH-UHFFFAOYSA-N 473.576 3.761 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1 19499654 MKLFPXUBRQDHEY-QHCPKHFHSA-N 468.577 3.886 0 40 JHAB Cc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCCCC2)CC1 19825330 LTUXDMMNYUUHRK-UHFFFAOYSA-N 492.693 3.975 0 40 JHAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)NCc3ccccc3)n3c2nc2ccccc23)cc1 19962235 SOUVNGGXOACPQA-XMMPIXPASA-N 454.530 3.882 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccc(OC)cc2)cc1Cl 20015801 LXLOFCIETGQQEE-HNNXBMFYSA-N 454.976 3.635 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 20492386 SMPDVWOANWQWFA-ZDUSSCGKSA-N 470.378 3.913 0 40 JHAB CCn1cc2nc(SCC(=O)NCc3ccccc3Cl)n(Cc3ccccc3)c(=O)c2n1 20981782 NNWVPQAXQDPFAG-UHFFFAOYSA-N 467.982 3.723 0 40 JHAB Cc1ccc(NC(=O)COc2c(C)cccc2C)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797121 XRFXRQXQDATLDC-UHFFFAOYSA-N 475.549 3.994 0 40 JHAB CC1CCN(C(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 22232266 SKUKAAZPAUHQFH-UHFFFAOYSA-N 450.988 3.944 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc(OC)c(OC)c3)cc2)cc1 22515310 QGTSVMLEOSYMHB-UHFFFAOYSA-N 484.574 3.810 0 40 JHAB COc1ccc(-c2nc(CSc3ccc(S(=O)(=O)N4CCOCC4)cn3)cs2)cc1OC 22888419 BCMSIAWFGKVOBZ-UHFFFAOYSA-N 493.632 3.536 0 40 JHAB CN1CCN(C2(CNC(=O)CCn3ccc4cc(Br)ccc43)CCCCC2)CC1 22935370 VGZOJRGFPFFNOI-UHFFFAOYSA-N 461.448 3.860 0 40 JHAB O=C(CCN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccc(F)c(F)c1 22935457 YDTSRAVKTSHRIZ-UHFFFAOYSA-N 470.442 3.569 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)Cc2csc(-c3ccccc3Cl)n2)C1=O 23948279 KRDQWLXPWQDOCK-HSZRJFAPSA-N 468.966 3.981 0 40 JHAB COc1ccc(-n2cnnc2SCC(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1 26178407 MAQLUNVCAIMPET-QGZVFWFLSA-N 494.646 3.883 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1N1CCCC1=O 30848876 YEHXVSUCNKHTHE-UHFFFAOYSA-N 455.580 3.985 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)N1CCC[C@@H](c2nc3ccccc3s2)C1 32797418 XHXOMGDVIRHHMO-CQSZACIVSA-N 456.622 3.891 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1 32850848 QMFCJXJRDILKAI-RBBKRZOGSA-N 488.009 3.592 0 40 JHAB Cc1oc2cc3oc(=O)c(CC(=O)N4CCN(CC(=O)N5CCCCCC5)CC4)c(C)c3cc2c1C 36343928 BIUIBGFCYBPKHM-UHFFFAOYSA-N 493.604 3.554 0 40 JHAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)CC1 36395126 DSJBJCLOUPKSMJ-UHFFFAOYSA-N 483.663 3.509 0 40 JHAB COc1cccc(NC(=O)[C@H](c2ccccc2)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1 37210639 DJWUZGKDZXJNLL-DHLKQENFSA-N 496.633 3.680 0 40 JHAB COc1cc(OC)cc(-c2noc(-c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)n2)c1 38652344 RJGCUHPYNQRWOZ-UHFFFAOYSA-N 470.485 3.667 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)CC(=O)Nc3cc(C)on3)[C@H]2c2cccs2)cc1 40013133 MQPPNMZUSNODAL-VGSWGCGISA-N 452.536 3.544 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1 41086095 HSSBHZFYTWLGQL-UHFFFAOYSA-N 482.547 3.659 0 40 JHAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)N2CCc3ccccc32)c1=O 64987714 LNFDGGKLKRDTGJ-UHFFFAOYSA-N 452.514 3.539 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)C1 67217623 LVUXNAGHJWLSGO-CYBMUJFWSA-N 493.557 3.619 0 40 JHAB CCN(C(=O)Cn1nc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2c1=O)c1ccccc1 67226426 BMQZIONWLZNQIT-UHFFFAOYSA-N 455.440 3.938 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccccc1OC(F)F 89845824 GHTVXTCJEZWHSM-UHFFFAOYSA-N 470.428 3.992 0 40 JHAB O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC1(CO2)C[C@@H]2C=C[C@@H]1C2 100099310 XZROUEURKQNBEF-AAULQTLXSA-N 457.574 3.595 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1OC 100583078 XECLYMOVOSKJBZ-DBXWQHBBSA-N 458.580 3.512 0 40 JHAB COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4cc(C(F)(F)F)ccc4Cl)C(=O)[C@H]23)c1 101284811 JKERCTWJTQUDMW-WBVHZDCISA-N 454.788 3.669 0 40 JHAB O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 135647124 VEKLKEOHWPSIMO-MZKRTTBSSA-N 490.991 3.880 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222668066 YDKXOHGPPRFBFS-FQEVSTJZSA-N 495.645 3.792 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2cccnc2)cc1OC 222885525 BCKJQYSLCGIOGW-SFHVURJKSA-N 465.525 3.514 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 223546378 INDXJNBLKZMNQN-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223994035 OIZQHKYGSNDIPQ-QFIPXVFZSA-N 456.951 3.655 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 224085238 KKBJRULZYVRLRV-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB CCCSc1nnc(NC(=O)CCCN(c2ccccc2OCC)S(C)(=O)=O)s1 224205742 UBIHKMJAIRUVIG-UHFFFAOYSA-N 458.631 3.624 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224243338 IBTDCZNOSOWALA-XMMPIXPASA-N 495.645 3.858 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 224402836 FJMKGYRZZMZSMZ-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1Cl 224509024 GRGCNDQXPHFISH-SFHVURJKSA-N 464.031 3.715 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c1C 224512499 QCVZDEZFEKJANV-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(OC)c1)S(C)(=O)=O 224845049 STOOCCJBJBGMSF-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)cc2)c1C 225212955 GPOGGKHBSZMUOW-LOSJGSFVSA-N 493.633 3.908 0 40 JHAB COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)[C@H]1CCC[C@@](C)(O2)O1 225458327 PGZQNTPBISAIJS-JBEBIEQOSA-N 458.463 3.786 0 40 JHAB biogenic,in-vitro COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1OC 225663669 NCZRJJAETFYTNK-ZEQRLZLVSA-N 479.606 3.539 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225712907 ZQQLUEAWYBEBGK-HSZRJFAPSA-N 491.629 3.704 0 40 JHAB Cc1cc(C(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)nc(N2CCCCC2)n1 257291653 QIABXAVIQDGZRZ-ZYVVXELTSA-N 461.610 3.660 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O 260939169 QLUWQGPRMAVBPB-LSDHHAIUSA-N 450.988 3.869 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 408546085 QNAHVMHZQOPDQK-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB 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(F)cc1 408640920 BPXUORRUHJFGCD-UCHKQQSZSA-N 478.907 3.772 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408642381 OJGDMHAMNCSCPE-QIJUGHKUSA-N 460.530 3.887 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 408646991 RSWRUGFTFAIXQW-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408661507 WDDSXANGLNZYQI-MRXNPFEDSA-N 492.450 3.805 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 408664167 NUJAFTZXWQMZTM-FHRSFGDESA-N 496.563 3.765 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)CC1=O 408668972 RNOIPKSPJXUTFI-MBZGVPAESA-N 496.563 3.819 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)c(Br)c(Br)c1O 409142460 KMAVVINNUNWWCY-JXMROGBWSA-N 481.162 3.999 0 40 JHAB Cc1[nH]c(-c2ccncc2)nc(=O)c1CC(=O)Nc1ccccc1NC(=O)Cc1cccs1 500856608 SDJLEVDLRRRMSR-UHFFFAOYSA-N 459.531 3.564 0 40 JHAB O=C(NCc1ccccc1CN1CCN(c2ccccc2)CC1)N1CCC(n2ccnc2)CC1 503390652 MJQOBFRJLXVMFZ-UHFFFAOYSA-N 458.610 3.752 0 40 JHAB O=C(O)CCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 575425327 YEKWCNXLABSUIW-HXUWFJFHSA-N 471.641 3.557 0 40 JHAB COc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4ccc(-c5cncnc5)nc4)CCO3)n2)cc1 585262152 QFRKGQDOFOLPNJ-DEOSSOPVSA-N 469.501 3.948 0 40 JHAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)c(C)c1 585274727 ZRUQATGZNHZOFN-HHHXNRCGSA-N 467.610 3.503 0 40 JHAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCC(c3n[nH]c(-c4ccccc4)n3)CC2)C1 588929704 WRPWNRQTGKNSJN-NRFANRHFSA-N 483.576 3.606 0 40 JHAB Cn1c(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc2c(=O)n3ccccc3nc21 640710129 XCSRSWQYUKOQPL-UHFFFAOYSA-N 471.496 3.563 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC[C@@H](O)C3)ccc21 643575823 OXMDANIMJZRWRY-RUZDIDTESA-N 471.642 3.582 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(Cc3cccnc3)Cc3ccccc31)N2C(=O)COC 643579586 BELMXOACBNIQSG-RPWUZVMVSA-N 464.610 3.627 0 40 JHAB CS(=O)(=O)N1CCC(c2nnc3sc(-c4ccc(OCc5ccccc5)cc4)nn23)CC1 1505838441 LVBUWDMFIBJVCW-UHFFFAOYSA-N 469.592 3.571 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)OCC)cc3)n2)cc1 682310 VBHDHNQQIZAAEO-UHFFFAOYSA-N 461.474 3.940 0 40 JHAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 825669 ABVBYNVQUIODDO-BAWWGMJKSA-N 457.501 3.991 0 40 JHAB O=C(C1CCCCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1352116 WJCYNRFJGBOTQD-QGZVFWFLSA-N 454.962 3.503 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 3445427 YPGQCMUVDSOBHG-UHFFFAOYSA-N 496.589 3.990 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 3563537 HHVRCEXYOYYMNR-UHFFFAOYSA-N 487.541 3.552 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3cccc(O)c3)c2=O)=N1 3769789 AJAUJDDPRCZGNA-FCKOQQNDSA-N 485.540 3.719 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 8582752 YFCBXWBAKZYUAZ-REWPJTCUSA-N 476.581 3.942 0 40 JHAB COc1cc(CN(C)C(=O)CN2C(=O)CC3(CCCCC3)C2=O)ccc1OCc1ccccc1 8745971 CYCIHMZVSWRVER-UHFFFAOYSA-N 464.562 3.942 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCCc1ccccc1 8791787 USOABMLZLOCTBA-VRUMLPLGSA-N 479.646 3.925 0 40 JHAB biogenic Cc1c(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 8818868 POOYHXOTLBDARO-PGMHBOJBSA-N 458.543 3.956 0 40 JHAB C[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 8825277 DUYIPLMCYRZIDF-KRWDZBQOSA-N 462.527 3.943 0 40 JHAB O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1cc(-c2ccccc2O)[nH]n1 8845503 IOJKXCDWYKTMPV-AWEZNQCLSA-N 466.563 3.884 0 40 JHAB Cc1ccc(S(=O)(=O)NC(=O)N(O)[C@@H]2N(Cc3ccc(F)cc3)C(=S)SC2(C)C)cc1 8934571 CYHYXSAHINLZRA-KRWDZBQOSA-N 483.612 3.862 0 40 JHAB COc1cc(C(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC 9006128 FSUWHMQQLRNSPH-NRFANRHFSA-N 490.965 3.706 0 40 JHAB COc1ccc(NC(=O)CN2CCC(C(=O)Nc3nc4ccccc4s3)CC2)c(OC)c1 9071113 JGEWPZFCKBWDCO-UHFFFAOYSA-N 454.552 3.603 0 40 JHAB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9115275 IYKOYQQFDGSAPC-OAQYLSRUSA-N 476.558 3.735 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Oc2ccc(F)cc2)cc1 9415782 HPSMLHBTUZPHFK-UHFFFAOYSA-N 498.576 3.888 0 40 JHAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1 9461860 HDFJBTSLWSXRAR-UHFFFAOYSA-N 479.558 3.553 0 40 JHAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 9579295 ZFJFMOATMCYQPW-UHFFFAOYSA-N 479.558 3.553 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(c2=O)SCC3)cc1OC 9603071 JUBCATGAPBMTSX-UHFFFAOYSA-N 473.551 3.768 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1N1CCOCC1 9847741 LYJDPXYXOLEOPM-OAQYLSRUSA-N 463.607 3.698 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9872142 ZPLLAHCRTLJNFJ-UHFFFAOYSA-N 497.596 3.850 0 40 JHAB CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)CC1 9969237 PCLLCNHQOQYIKG-UHFFFAOYSA-N 499.618 3.568 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSc2ccc(C)cc2)S(C)(=O)=O)cc1Cl 10433892 RXTPQLPHXRRMGS-OAHLLOKOSA-N 457.017 3.720 0 40 JHAB O=C(NC1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1)c1ccccc1 10556486 YOGVCOYLIVRJLS-UHFFFAOYSA-N 454.530 3.948 0 40 JHAB O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)Nc1ccc(Cl)c(C(F)(F)F)c1 10833849 IRFXIBVIFIDJKM-CYBMUJFWSA-N 450.866 3.580 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 11340196 HYBUCQBCUPPVIZ-UHFFFAOYSA-N 488.613 3.844 0 40 JHAB CCCN(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 11394265 FSFKLZFQOILBMQ-FQEVSTJZSA-N 476.668 3.833 0 40 JHAB CSc1ccc(-c2csc(NC(=O)c3ccc(CCNS(C)(=O)=O)s3)n2)cc1 11432045 YBEARIPLPOQTDO-UHFFFAOYSA-N 453.636 3.938 0 40 JHAB CC(C)c1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11913991 WIZFJAXXTWCITR-MRXNPFEDSA-N 470.385 3.760 0 40 JHAB Cc1cc(I)ccc1NC(=O)CSc1nc(-c2cccnc2)n[nH]1 12483691 AMOOEBZPTKBILU-UHFFFAOYSA-N 451.293 3.511 0 40 JHAB COc1cc(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc(Cl)c1OC 12756914 XQZGQGIAROCKAG-UHFFFAOYSA-N 456.930 3.674 0 40 JHAB CCCOc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)cc1OCCC 12849821 XXXQWBUKKOWMLI-INIZCTEOSA-N 464.584 3.672 0 40 JHAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NCc1ccccc1 12879885 PDUVUADGMIDZAA-KRWDZBQOSA-N 486.619 3.708 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2)CC1 12905940 UHSYHNDWGPBXAP-QFIPXVFZSA-N 460.043 3.972 0 40 JHAB COc1ccc(Br)cc1/C=C/C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1 12918763 KGKGCJLZMXCQHQ-TYOLEZHBSA-N 460.324 3.614 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)/C=C/c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 13100622 BZFPZSZOUFMEPM-VUSFMPOISA-N 462.531 3.678 0 40 JHAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)s1 13131997 PGGYMMUNETVBSS-LFIBNONCSA-N 485.606 3.945 0 40 JHAB Cc1ccc(NC(=O)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 13511788 JKRJTATWOIPPJW-UHFFFAOYSA-N 450.539 3.594 0 40 JHAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N1CCC[C@H](C(=O)Nc2ccc(O)cc2)C1 13689743 NXGHNORXXJDPHJ-PFTWBPNJSA-N 465.575 3.618 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1Cl 13739414 QJVFVJXLUPHTIR-GTENMVSRSA-N 459.354 3.715 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1Cl 14065974 RIQJSYLIAMLYHH-UHFFFAOYSA-N 493.994 3.745 0 40 JHAB CCOC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 14124351 YMHFLVUNEMPIPM-IBGZPJMESA-N 490.931 3.970 0 40 JHAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(Br)cc(C)c1OC 14269691 SJJJQUHIXAZRRJ-UHFFFAOYSA-N 453.314 3.600 0 40 JHAB CCOC(=O)C[C@@H](NC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F)c1ccc(OC)cc1 15305496 MLNVPPKKXPKQQD-OKZBNKHCSA-N 459.461 3.718 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]2[C@@H]2CCCN21 16010181 LVJWWMCVUALAEJ-PNOLHXSVSA-N 479.964 3.651 0 40 JHAB Cc1ccc(-n2nnnc2-c2cnc(N3CCOCC3)nc2-c2cccc(C(F)(F)F)c2)cc1 16311578 VTMWORFLCVJZQD-UHFFFAOYSA-N 467.455 3.950 0 40 JHAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 19882095 XRKBQYNDPSNZRO-QFIPXVFZSA-N 468.937 3.723 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20013900 MRSRGHDPFPFZEW-OAHLLOKOSA-N 469.401 3.736 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(-n2ccnc2)cc1)S(C)(=O)=O 20460548 HZARMWKAJQZOLW-UHFFFAOYSA-N 460.987 3.697 0 40 JHAB O=S1(=O)CC[C@H](Cc2nnc(SCc3csc(COc4ccc(F)cc4)n3)o2)C1 21625861 RKYAHXOSFXYAJC-GFCCVEGCSA-N 455.558 3.514 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4ccccc4C)ccc3C)cc(=O)n21 21797212 JBDCTPMZGNQVLQ-UHFFFAOYSA-N 461.522 3.514 0 40 JHAB O=c1oc2c3c(ccc2cc1-c1ccc(OC(F)(F)F)cc1)OCN(CCN1CCOCC1)C3 22935673 JNNZFWFJDIEGEN-UHFFFAOYSA-N 476.451 3.843 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)O[C@@H](C)c3nc4ccccc4c(=O)[nH]3)[nH]c(=O)c2c1C 23635768 VCQFSEKASXAKBJ-AAEUAGOBSA-N 470.576 3.764 0 40 JHAB Cc1ccc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1ccccc1F 24989397 KPVNIPCKCIGHIA-INIZCTEOSA-N 485.537 3.780 0 40 JHAB COc1ccccc1-c1nnc(SCCN2C(=O)NC(C)(C)C2=O)n1CCc1ccccc1 28006344 POPHJNUSIYWIOQ-UHFFFAOYSA-N 465.579 3.619 0 40 JHAB O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 31336694 AOFVOJNERFIUMZ-FQEVSTJZSA-N 484.508 3.775 0 40 JHAB O=C1N[C@@H](CCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(O)=Nc2ccccc21 32072243 PMVJCCNVUJJFIP-IBGZPJMESA-N 461.349 3.822 0 40 JHAB Cc1nc(C(=O)N[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)nn1-c1ccc(F)cc1 32931142 DHEYRZLFHKNFFG-LJQANCHMSA-N 475.446 3.827 0 40 JHAB COc1ccc(C(=O)O)cc1NC(=O)[C@H]1CC(=O)Nc2c(C)c(-c3ccc(Cl)cc3)nn21 35684919 SPRRLQPPPMODKV-MRXNPFEDSA-N 454.870 3.741 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1-n1ccnc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44902294 CKDIKGHPTRCMPI-QFIPXVFZSA-N 454.596 3.659 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(OC)cc2)[C@H](c2ccccc2)C1 72314475 VSBKGHAAHNMSKZ-DEOSSOPVSA-N 499.614 3.997 0 40 JHAB O=C(NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)Nc1ccc(F)cc1 96268997 MLGJNTWGTUAAQP-ACIOBRDBSA-N 455.486 3.665 0 40 JHAB biogenic,in-vitro CCOc1ccc(N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 100626148 UDDQDGZSEXDIBX-JBYIUTFZSA-N 488.606 3.603 0 40 JHAB CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12 101075986 STTYUPQSVOGDFK-HAGHYFMRSA-N 480.362 3.943 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CCCCC3)C2=O)cc1)c1ccccc1 113562190 HCJGXLHHEVQPDM-OAQYLSRUSA-N 496.610 3.862 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222655435 WAZJODONNFBDOP-HNNXBMFYSA-N 481.412 3.740 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 223403701 LUYLZVNYZRQWEQ-HXUWFJFHSA-N 463.372 3.698 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1cccc2ccccc12 223574846 FGAWOMULBSFBSS-UHFFFAOYSA-N 482.602 3.761 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)c2C)cc1 223852448 ONCGYTHWOIMULH-SFHVURJKSA-N 486.615 3.999 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1OC 224735898 QXITYOCYPDRYCB-UHFFFAOYSA-N 475.394 3.873 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 224897650 ZNAYLOVQPCUFES-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224904118 HIUAODRPMFCAFM-UHFFFAOYSA-N 480.949 3.734 0 40 JHAB CC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)s1 225255178 XHUWCLDTKZHUFB-UHFFFAOYSA-N 458.565 3.826 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 225315829 ALVGPZNMYWIARI-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225469198 DFCDBECYKWETAA-GHTZIAJQSA-N 494.057 3.828 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225512092 CJAKXZSXCRUHHX-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OCc4cccc(F)c4)c3)CCN2C)c1 257225508 FGNOXVWXXIHMEL-RUZDIDTESA-N 461.537 3.893 0 40 JHAB CN(C)c1cc([C@H]2CCCN2C(=O)C2(C)CCN(C(=O)Cc3ccccc3F)CC2)ccn1 257250193 JLLHTZIXGPROCW-JOCHJYFZSA-N 452.574 3.822 0 40 JHAB CC(C(=O)N1CCC[C@H](Cc2[nH]ncc2S(C)(=O)=O)C1)(c1ccccc1)c1ccccc1 257268837 MNKOUBUQGGUJIL-LJQANCHMSA-N 451.592 3.601 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCSC3CCCC3)Oc3ccccc32)cc1 260759667 CUVKZNUPYYZDOL-JOCHJYFZSA-N 460.621 3.743 0 40 JHAB Cc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC(C)(C)O2 260895275 HOXKNDXEEREAQX-UWJYYQICSA-N 460.571 3.953 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)ccc3C)Oc3ccccc32)cc1 260945475 VIKDXOFAOWDMIY-RUZDIDTESA-N 480.586 3.763 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cccc(Cl)c2)cc1 408617084 FEFBEQROLJQFAO-UHFFFAOYSA-N 469.950 3.829 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)sc2c1CCC2 408621288 OYUNCOSHCGPHGB-CQSZACIVSA-N 480.608 3.605 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408652155 FMTBGDSRGLKUSX-IBGZPJMESA-N 460.486 3.551 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)cc1 408671940 YLBGHXXSDKUESZ-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB C[C@@H](C(=O)NCc1ccco1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408672126 ZOJTZPHAYWUJBT-JUCNPMIQSA-N 495.362 3.878 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCC3)CC2)cc1 408681179 PTVXOFIDVUJQGP-UHFFFAOYSA-N 487.647 3.684 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)cc1 409030009 BMEDSJUWZAQMIX-WVWKGNOCSA-N 482.627 3.955 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OC 409168491 MVRPVHIPOATBIO-IDUWFGFVSA-N 476.894 3.761 0 40 JHAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)cc1 409218458 IYFAONUDIMHUSZ-DEDYPNTBSA-N 477.448 3.794 0 40 JHAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)n1C 409358544 LSXMYDXSIZPQNL-UHFFFAOYSA-N 470.551 3.619 0 40 JHAB CC(C)n1nccc1[C@@H]1CN(C(=O)Cc2ccc(F)cn2)C[C@@]12CCCN(Cc1ccccc1)C2=O 585106506 ZVTJQEJNROCEAH-CUBQBAPOSA-N 489.595 3.976 0 40 JHAB O=C(CC1(Cn2cnnn2)CCCCC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 604419195 GONXWARFFDVNOO-UHFFFAOYSA-N 451.493 3.543 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccccc3C)CCO2)C1=O 643557692 VMIBZXMSFDSYCA-NDEPHWFRSA-N 464.606 3.789 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccccc3Cl)C2)CC1 2037905329 HHIPWCBLINUJDL-SANMLTNESA-N 470.013 3.806 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1 2037911995 AWMVFUDVSCUYTL-JOCHJYFZSA-N 453.988 3.950 0 40 JHAB O=C(NC1CCCC1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)c3cccc(Cl)n3)CC1)C(=O)N2 2055759289 HJWOPPOUDGJRIJ-JOCHJYFZSA-N 466.969 3.996 0 40 JHAB COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1OCc1ccccc1 720141 JSUAHKYEAIALJT-AUSIDOKSSA-N 452.507 3.624 0 40 JHAB biogenic COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883366 MAKDKUIGLBQJDP-UHFFFAOYSA-N 466.515 3.607 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCc2ccccc21)OCO3 913198 BOGXGGYCSBVUSR-HSZRJFAPSA-N 456.506 3.511 0 40 JHAB COc1ccc(-c2nsc3c(N4CCN(C(=O)NCc5ccccc5)CC4)ncnc23)cc1 1370772 MFTDJHWQRGDJBV-UHFFFAOYSA-N 460.563 3.794 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1 2058952 JAPONOSCCAMQCA-JAORQVBISA-N 486.952 3.599 0 40 JHAB CCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)C1=O 2100865 CBLHWPXNJORLJU-NVQXNPDNSA-N 491.588 3.687 0 40 JHAB biogenic COC(=O)[C@](SCC(=O)Nc1ccccc1)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F 2270422 SOFYRYOXIHPIQE-OAQYLSRUSA-N 479.480 3.777 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 2295004 IRXAHOKKACJEFO-NRFANRHFSA-N 488.521 3.896 0 40 JHAB CCCCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21 3258585 DJXGSXHDSVHKJO-UHFFFAOYSA-N 475.621 3.824 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1OC 3395992 KRJYZADCLRCOGQ-UHFFFAOYSA-N 466.446 3.547 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)NCc1cccs1 3499957 ZFCWWOIDVPVUJN-UHFFFAOYSA-N 454.891 3.675 0 40 JHAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 4399705 RTNRVDIJOXSRAJ-QHCPKHFHSA-N 467.497 3.570 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)c1ccccc1 6546420 AQBLBHSDORIVJF-UHFFFAOYSA-N 471.604 3.562 0 40 JHAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3nc(-c4cccc(OC)c4)cs3)C2)cc1 8715721 SSXXMQGLFLJZOK-QGZVFWFLSA-N 466.515 3.606 0 40 JHAB Cc1cc(C)n2c(SCC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)nnc2n1 8878471 KSWXIPXNMFUKFJ-UHFFFAOYSA-N 459.597 3.977 0 40 JHAB COc1ccc(-c2nnc(SCc3cc(=O)n4cccc(C)c4n3)n2C[C@H]2CCCO2)cc1 8901152 DACRWGNOJSWADR-HXUWFJFHSA-N 463.563 3.741 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1NS(=O)(=O)c1ccc(F)cc1 8928476 MZPMZQZTOKUNAX-FOIQADDNSA-N 462.543 3.787 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1C 8949425 UYEOMTWSKJTJTC-UHFFFAOYSA-N 487.512 3.606 0 40 JHAB CCCc1ccc([C@]2(C)NC(=O)N([C@@H](C)C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)C2=O)cc1 8965929 MFLSBBIPEWYISH-LMKMVOKYSA-N 453.539 3.799 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9115892 WVWKSDRBOBLZCJ-UHFFFAOYSA-N 474.590 3.883 0 40 JHAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC 9409213 QECROABZKZRCLQ-XMMPIXPASA-N 451.523 3.897 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1 9425485 PPGVWQIPVIRVAB-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)cc(C)c2)cn3C)CC1 9435652 NCTAPMKSHXKUAB-UHFFFAOYSA-N 471.598 3.659 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)C1 9467740 UYMUUXFSVKFNQJ-UNMCSNQZSA-N 472.994 3.532 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2cccc(C)c2)cc1 9492397 RBPDWGXASBLGMQ-UHFFFAOYSA-N 468.531 3.609 0 40 JHAB COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12 9519917 IRLAMPVGUIPGBG-UHFFFAOYSA-N 485.606 3.708 0 40 JHAB O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc2c(c1)CCCC2 9529578 UMIRHNGUSHGHSS-UHFFFAOYSA-N 450.564 3.660 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1C 9580784 ZBMVPYCJVJNWBL-LJAQVGFWSA-N 480.568 3.939 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9630647 POUTYJYRUUXUFN-XMSQKQJNSA-N 470.591 3.680 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)Nc1ccc(F)cc1 9713044 LKJLFYMGIVUXQS-LJQANCHMSA-N 481.549 3.922 0 40 JHAB Cc1nc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)nn1-c1ccc(Cl)cc1 9953704 IRSWOENYMPMUGD-NRFANRHFSA-N 465.941 3.649 0 40 JHAB COc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(OC)cc2)c2ccc(C)cc2)cc1 10381829 JVAQSIHESOGZEQ-GOTSBHOMSA-N 467.562 3.698 0 40 JHAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)C1=O 10422832 ASPKGFGYZFENNJ-UZUQRXQVSA-N 484.484 3.764 0 40 JHAB Cc1oc2cc(OCC(=O)NCCC(=O)O)ccc2c(=O)c1Oc1ccccc1Br 11866046 ZFKSTXOSOGZTJO-UHFFFAOYSA-N 476.279 3.626 0 40 JHAB O=C1C[C@@H](C(=O)Nc2cccc(Cl)c2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12390995 OPTCSJVDHJYHFF-HXUWFJFHSA-N 491.979 3.947 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@H]1COc2ccccc2O1 12471635 YZXXTKMMZZWSMP-DHIUTWEWSA-N 474.985 3.594 0 40 JHAB COC(=O)c1sccc1NS(=O)(=O)c1cc(Br)ccc1Br 12525833 TYMOVYOXEYUCMJ-UHFFFAOYSA-N 455.149 3.861 0 40 JHAB COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc(Cl)c1OCC(N)=O 12533674 RUZGTRLBXPRFAC-DEOSSOPVSA-N 495.919 3.708 0 40 JHAB O=C(NC1CCCCC1)C(=O)N(Cc1cccnc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 12641526 WGUDEXSHEDZWMS-XMMPIXPASA-N 474.561 3.510 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cccc(S(=O)(=O)N(C)C)c1 12752711 MANGXQNBRAFXCA-UHFFFAOYSA-N 463.909 3.680 0 40 JHAB CCCCn1c(CCC(=O)N[C@H](C)c2cc(C)ccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC 12791481 VCWODWVZSYBNGM-GOSISDBHSA-N 483.613 3.614 0 40 JHAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1 12818443 CSRILLLRPHVPJE-CQSZACIVSA-N 475.920 3.692 0 40 JHAB CC1CCN(Cc2nc(NC[C@@H]([C@H]3CCOC3)N3CCOCC3)c3c4c(sc3n2)CCC4)CC1 12864339 JETZIUDLKNRJKB-FPOVZHCZSA-N 485.698 3.561 0 40 JHAB Cc1cccc(-n2c(SCc3nc(N)nc(N(C)C)n3)nc3sc4c(c3c2=O)CCCS4)c1 12905161 YRPOTXVXEXXCAJ-UHFFFAOYSA-N 497.675 3.919 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@H](C)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)cc1 12931173 PNEXVGYTNPQBOK-SSKFGXFMSA-N 464.518 3.554 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13030760 NNDHSRJBSFMQQS-SANMLTNESA-N 470.577 3.759 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 13074574 PWIKVWUICIDXFD-UGKGYDQZSA-N 495.601 3.510 0 40 JHAB COc1ccc(-c2noc([C@H]3CCCN(C(=O)c4cccc(OC)c4OC)C3)n2)cc1OC 13083871 WPSUABWNWFICHU-INIZCTEOSA-N 453.495 3.791 0 40 JHAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 13095522 KKJNRUPZCFJHSN-WCTVFOPTSA-N 495.645 3.600 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 13163383 GPTLMNBFVYHQQJ-UHFFFAOYSA-N 464.591 3.595 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1 13506879 XMPBGUJLNXLDLB-XMMPIXPASA-N 463.534 3.740 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13508083 YIDWDHSIGJWQAK-RUZDIDTESA-N 474.561 3.936 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13510319 STSCGJBSYCJODA-UHFFFAOYSA-N 476.042 3.522 0 40 JHAB COc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(F)cc45)C3)sc2c1 13944916 LZYVLFVNMQLVTF-AWEZNQCLSA-N 452.511 3.955 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccncc3)c2)cc1Br 14094829 AONJJBONJIYLAF-UHFFFAOYSA-N 476.352 3.584 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2Br)CC1 14276879 XTAJMPRFLZLWTE-UHFFFAOYSA-N 475.412 3.635 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c1 14276934 OWDUCUKNALLYJH-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(F)c(F)c1 14868189 MSNFQAHDCIOTMF-NRFANRHFSA-N 476.501 3.635 0 40 JHAB NS(=O)(=O)c1cc(C(=O)NCc2ccc(CN3CCCCC3)cc2)c(Cl)cc1Cl 15590191 IANAXAAPSRBCDI-UHFFFAOYSA-N 456.395 3.557 0 40 JHAB CCc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 17364934 GCKKDPMFXIGZJW-FMIVXFBMSA-N 458.580 3.709 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(F)c(F)c2F)cc1Cl 20015846 RQBXUQJVUKHQBR-UHFFFAOYSA-N 450.866 3.805 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)ccc1Cl 20105122 ADCRCVVXCGLGCF-ZDUSSCGKSA-N 456.973 3.618 0 40 JHAB COCCn1c(SCc2ccc(F)cc2)nnc1[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 20227809 CZOSZWQMGFDRDN-IBGZPJMESA-N 490.626 3.924 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(F)cc2)cc1 20236166 SBUOJGKHHNQWGY-UHFFFAOYSA-N 459.568 3.633 0 40 JHAB COc1ccccc1N1CCN([C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 20441529 RKEKVGQXQNBLGM-DEOSSOPVSA-N 451.592 3.537 0 40 JHAB COc1ccc(C(=O)NC[C@H](C(C)C)N(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1 23055095 PVUITNZOFUWPAM-GOSISDBHSA-N 498.443 3.575 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c(OC)cc1Cl 24612282 PZWMJBBXEATEKC-UHFFFAOYSA-N 466.987 3.846 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccnc3-n3cccn3)cc2)c1C(F)(F)F 25012588 LVVSLMWALATJOI-UHFFFAOYSA-N 470.411 3.901 0 40 JHAB CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1 25266281 YCCVOCIXBLYVGJ-UHFFFAOYSA-N 480.508 3.881 0 40 JHAB CCOC(=O)C1=C(COc2ccc(C(=O)c3ccc(F)cc3)cc2)NC(=O)N[C@H]1c1ccco1 26911477 XQBBFBOUKJDCRX-QFIPXVFZSA-N 464.449 3.900 0 40 JHAB O=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(c2ccccc2F)CC1 27972992 WVYFRNTZNHLMQQ-UHFFFAOYSA-N 459.319 3.784 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 30863437 LZEJEKFNBGKKKD-UHFFFAOYSA-N 453.029 3.929 0 40 JHAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 32558454 LWNDETBOHUTUDO-CLOONOSVSA-N 483.952 3.632 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3)[C@@H]2C1 32640891 NKQRMEBCMVSOMP-IAGOWNOFSA-N 455.374 3.863 0 40 JHAB CN(CCOc1ccccc1F)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 32787963 WCXORYKVUNSBQM-UHFFFAOYSA-N 489.613 3.752 0 40 JHAB Cn1c(SCc2nc(-c3ccccc3Br)no2)nc2cc3c(cc2c1=O)OCO3 33279708 ZRZCAPPGFDWJLV-UHFFFAOYSA-N 473.308 3.767 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F 33623858 NFIKVWDCSAACDM-CQSZACIVSA-N 457.531 3.668 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OC)cc2)CC1 33649810 LYCMNMAAYDOEOD-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)c2C)c(C)c1 33668608 YLFUWFCIVUZUKN-FYJGNVAPSA-N 481.574 3.848 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1sccc1C(N)=O)CC2 35414317 CMEDKLCFSIINNW-HXUWFJFHSA-N 457.577 3.512 0 40 JHAB COc1ccc2[nH]cc(CCN3C(=O)[C@@H](CCC(=O)N[C@@H](C)CCCC(C)C)N=C3O)c2c1 36596590 QKTWHZYYFNIPTA-HTAPYJJXSA-N 456.587 3.955 0 40 JHAB biogenic COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 44849514 ZLFGTGRSJWPPJT-MHECFPHRSA-N 466.559 3.670 0 40 JHAB COc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2ccc(OC)c(OC)c2OC)CC(=O)N3)c1 49543305 IPBWVCZJHQTHBC-INIZCTEOSA-N 452.463 3.684 0 40 JHAB biogenic CCCCCCNC(=O)[C@@H]1CCCN(CC(=O)Nc2ccnn2Cc2ccccc2Cl)C1 58156945 BAASROWWYGPPRP-HXUWFJFHSA-N 460.022 3.932 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1OC 67322918 RLWURLJCHJALNL-UHFFFAOYSA-N 463.416 3.514 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)N(C)c3cccc(Cl)c3)C3=C2C(=O)OC3)cc1 71326892 NOQJIMQGLGRGPX-FQEVSTJZSA-N 457.939 3.602 0 40 JHAB CCOc1ccccc1N1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1 71771672 NATTYYSIWPXFRD-UHFFFAOYSA-N 481.622 3.740 0 40 JHAB COc1ccc(COC[C@H](O)CN2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1OC 84667953 VFVVBZGRMUSNBO-AZUAARDMSA-N 471.623 3.570 0 40 JHAB COc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc(OC)c1OC 96117592 DRKPBWAWWMKWKH-YJYMSZOUSA-N 463.556 3.519 0 40 JHAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1 107988591 CIMWKBBAKJTDCZ-LJQANCHMSA-N 460.596 3.868 0 40 JHAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3ccc(I)cc3)C2=O)CC1 109030282 ZILPMJGKFAISIX-GDNBJRDFSA-N 470.332 3.586 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 138881735 JTRBLSKCQLBTII-NVXWUHKLSA-N 459.340 3.849 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223060585 GWDIMPUZHZAYGW-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSC1CCCCC1 223166101 ZKSVCKXICCFZNT-UHFFFAOYSA-N 454.658 3.594 0 40 JHAB CC(C)Oc1cccc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 223651532 YFSSXNXFXCKRCW-UHFFFAOYSA-N 462.612 3.733 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223719506 AZPZDCSZBQSSHT-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(OC)cc2)c2ccc(C)cc2)cc1 223730042 JKWHDRYPHBHMBZ-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223865770 DOKXSMAGGSITAT-AWEZNQCLSA-N 469.365 3.943 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500399 JORQLLYKFZWWQW-XPWALMASSA-N 480.613 3.855 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCn2cncn2)CC[C@@H]1Oc1ccc(F)cc1 257257309 KOZVREKZPRDPTB-DHLKQENFSA-N 493.583 3.542 0 40 JHAB O=C(NCC[C@@H]1CCCCN1C(=O)CCN1C(=O)COc2ccc(Cl)cc21)c1ccccc1 257278091 OATMFBPJSXXMKN-FQEVSTJZSA-N 469.969 3.657 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)c1 257298748 RNDIJQVXROJUSK-FQEVSTJZSA-N 460.534 3.849 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O 260776179 JKCOPCCUIZCSKS-JOCHJYFZSA-N 487.666 3.737 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cccc(Cl)c1)S(C)(=O)=O 260832467 JYPTYSCSUOMOBJ-KDOFPFPSSA-N 452.960 3.533 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 260945410 UXJLFXDALOONNT-MRXNPFEDSA-N 469.003 3.822 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccccc32)cc1 260949357 WWUGJWKUDLMFGD-RUZDIDTESA-N 480.586 3.763 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c1 408551632 LPJCXCCWLSUVNA-UHFFFAOYSA-N 498.601 3.893 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)cc3)CC2)cc1Cl 408597819 YMGXXZQOVLBENX-UHFFFAOYSA-N 481.014 3.507 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)cc1C 408654025 GBAVETNUVHALOO-XNZILULISA-N 496.563 3.819 0 40 JHAB Cc1c(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)ccc(Br)c1Cl 408667261 SFTSIWVCOIPDRY-UHFFFAOYSA-N 479.714 3.579 0 40 JHAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409175806 VCMDLQHLSYQHMA-UHFFFAOYSA-N 495.605 3.832 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 409359672 MZULCUXAZPWONB-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)c1 409359820 YGVAXJSFSGGXQY-UHFFFAOYSA-N 492.374 3.686 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409366439 RTXJJKYBZXHRGU-UHFFFAOYSA-N 473.986 3.929 0 40 JHAB O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)Nc1ccc(N2CCN(CCO)CC2)cc1 524732860 VJEPCZDZLZFPAH-XMMPIXPASA-N 452.986 3.874 0 40 JHAB CCc1nnc(Nc2cc(C)nc([C@H]3CCCCN3C(=O)/C=C/c3csc(C)n3)n2)s1 585291924 VTZONHPPEGDSMA-ROJDOSBLSA-N 455.613 4.474 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2ccc(C)nc2)Cc2ccccc21 643567264 XHBTUCIGCIBUPG-UHFFFAOYSA-N 457.578 3.686 0 40 JHAB COCCn1cc2c3c(cccc31)N=C1CN(C(C)=O)C(O)=C1[C@@H]2c1ccc(C(=O)OC)cc1 1547208821 ZRHUCWNVDXVULD-JOCHJYFZSA-N 459.502 3.924 0 40 JHAB O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056226333 PKXULUXWNXRQDC-RBBKRZOGSA-N 470.438 3.660 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1 902724 OZRSXDGZVVUNFC-UHFFFAOYSA-N 460.581 3.806 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Br)c1OCC 982498 BGWLHMYJXFGKQG-GMROUXNLSA-N 458.330 3.844 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2cc1C 1224941 BXLQROBVRNPUTG-HCYUJWNOSA-N 470.577 3.851 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc1 1363741 YRJBHGVXHKISQQ-INIZCTEOSA-N 460.943 3.917 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3Cl)n2)cc1 1372835 ONHNNXMSIKMYFY-UHFFFAOYSA-N 462.897 3.893 0 40 JHAB COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc(OC)c1 2653185 KZJCEYODQIREDD-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB COc1cc(CC(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC 2657242 SITDJGDMCLEAJF-UHFFFAOYSA-N 460.483 3.699 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 3343586 VYXGHERHDBTFAI-UHFFFAOYSA-N 483.565 3.622 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1CCc1c[nH]c2ccccc12)Nc1ccc(F)cc1 8588231 TURKLZGNUITEKL-UHFFFAOYSA-N 474.521 3.780 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1OC 8603981 ZXHMXCSGFBPCOK-UHFFFAOYSA-N 491.525 3.675 0 40 JHAB CC1(C)O[C@@H](COC(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@H](COC(=O)c3ccccc3)[C@@H]2O1 8649805 PWKKEYVAXQCXKT-LRSLUSHPSA-N 470.518 3.741 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8704164 VKDFTQLNBUFFKN-UHFFFAOYSA-N 463.918 3.589 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)c1 8745504 DKRKYHHRRUCOKE-SANMLTNESA-N 474.492 3.792 0 40 JHAB COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 8746492 AIMUUAIYPLDVFK-QGZVFWFLSA-N 486.619 3.785 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)COC(=O)COCC(F)(F)F 8772221 ZSAOHEVWNNVCPI-UHFFFAOYSA-N 488.846 3.970 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 8782415 HJBUDBBFBQKZAI-UYAOXDASSA-N 485.606 3.640 0 40 JHAB COc1cc2nc(CSc3nnc4c(n3)Nc3ccccc3S4)[nH]c(=O)c2cc1OC 9130844 ZDROLJZZGGRLGQ-UHFFFAOYSA-N 452.521 3.626 0 40 JHAB CCOc1ccc(N[C@H](C(=O)NC2CC2)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9313719 ZYDVOXHRDULXKA-QHCPKHFHSA-N 457.596 3.692 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 9464422 FTIDMQZNIPDVBE-UHFFFAOYSA-N 471.485 3.910 0 40 JHAB Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 9465614 YMGJYVIULNIQAX-SFHVURJKSA-N 498.576 3.917 0 40 JHAB O=C(OCC(=O)N1CCCC1=O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3 9466611 QBAQBPMTFKMGIG-UHFFFAOYSA-N 453.545 3.637 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)Cc1n[nH]c(=O)c2ccccc12 9467280 QFRPJSKIWKVIOY-UHFFFAOYSA-N 485.290 3.894 0 40 JHAB COc1ccc(N(Cc2nc(-c3ccsc3)no2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9503363 MMHKKZHGBVIIJG-UHFFFAOYSA-N 485.543 3.973 0 40 JHAB Nc1nc(-c2cc3cc(I)cc(I)c3oc2=O)cs1 9546651 FIRATEXLUWEHQV-UHFFFAOYSA-N 496.067 3.708 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(=O)Nc3ccccc3OC)cc1)C2=O 9548983 RYXJIDNJRRAVJQ-UHFFFAOYSA-N 478.549 3.777 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1OC 9569479 MFAUAOAXTSEBSW-UHFFFAOYSA-N 488.587 3.646 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2cccs2)cc1 9742793 MZUVUVVXVKNMGI-QGZVFWFLSA-N 457.620 3.702 0 40 JHAB CCCCc1ccc(NC(=O)COc2cc(=O)n(-c3ccc(F)cc3)nc2C(=O)OCC)cc1 9761897 LAXYIFZEGVNALD-UHFFFAOYSA-N 467.497 3.908 0 40 JHAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cs1 9872857 VAEVYXYOSYWHHZ-UHFFFAOYSA-N 497.642 3.666 0 40 JHAB O=C(CSc1nncn1-c1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9950856 HIGMGPRIKROLRA-UHFFFAOYSA-N 489.598 3.702 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9956641 OBIOQYQRHJDEIE-UHFFFAOYSA-N 486.981 3.918 0 40 JHAB CN(C)CCCNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 10111412 ORNSAVIEIDDFHQ-UHFFFAOYSA-N 451.592 3.764 0 40 JHAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1 10219020 SKWCEXLUGLENCB-UHFFFAOYSA-N 482.002 3.992 0 40 JHAB C[C@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 10252540 WMGWIHUNOIHCPL-HNNXBMFYSA-N 484.387 3.908 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1 10448567 LHKZRNQWYADZOO-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB COc1ccc2c(COC(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1 11440310 BMYSHZXLBWKLTD-UHFFFAOYSA-N 454.523 3.503 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1 12140768 YQEYDPQGCJMNSG-UHFFFAOYSA-N 471.444 3.879 0 40 JHAB C[C@@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCO2 12215784 ASTQNJJKFBDKAT-OAHLLOKOSA-N 455.540 3.758 0 40 JHAB COc1ccc(/C=C(\NC(=O)/C=C/c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 12657850 BCHYCCHRCPEQHY-RLYBTUELSA-N 456.502 3.694 0 40 JHAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C 12782870 VGYIZDRYLSSDLY-UHFFFAOYSA-N 456.568 3.961 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)cc1 12805201 DVYWAUJOQWPERE-QHCPKHFHSA-N 455.605 3.585 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N[C@H](C)c2ccc(F)cc2F)ccc1C 12991994 DHASESVIYQUTAL-HZPDHXFCSA-N 453.555 3.982 0 40 JHAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1-n1cncn1 13101795 LLVXCUCUSSUXJG-GOSISDBHSA-N 473.455 3.833 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13118081 QZJOSJGCBZNJNQ-HSZRJFAPSA-N 484.618 3.929 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 13508170 KWOYROVWIYAHQY-RUZDIDTESA-N 474.561 3.936 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716809 DHXAZQPEHGHRFW-QHCPKHFHSA-N 457.640 3.814 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14311861 FLRWPRZKGNUIRY-UHFFFAOYSA-N 493.585 3.964 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c(OC)cc1Cl 16194778 WJACOXTVZVYPSZ-UHFFFAOYSA-N 468.959 3.596 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 16308471 CDBBAOTYDMDDIE-UZLBHIALSA-N 488.997 3.651 0 40 JHAB COc1ccc(/C=C/S(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1OC 20405324 RHKVEASXHODMIT-VMPITWQZSA-N 465.881 3.773 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 22232669 NQVZYLLEHUOHEP-UHFFFAOYSA-N 472.494 3.538 0 40 JHAB Cc1cnc2c(S(=O)(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)cccc2c1 23371928 VJOMIHJEJRBACI-UHFFFAOYSA-N 451.504 3.563 0 40 JHAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2 23502539 QPVQOPWWDYTUSF-KSEUIEODSA-N 466.534 3.854 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c(OC)cc1Cl 24611512 AJBPAYOBWOZSHL-UHFFFAOYSA-N 466.987 3.846 0 40 JHAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1C 26116466 VHLQAYAOIYJDFP-UHFFFAOYSA-N 462.593 3.930 0 40 JHAB CCN(C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1nc2ccccc2s1 26908022 PDPAOYBZFKXXQD-HNNXBMFYSA-N 454.577 3.510 0 40 JHAB CNC(=O)[C@@H]1CN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c2ccccc2O1 29767410 MCBGXFVYLCXADI-QFIPXVFZSA-N 454.482 3.922 0 40 JHAB CCOc1cccc(COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1OC(F)F 32753645 GQMFIZOQOLBNGF-UHFFFAOYSA-N 463.886 3.704 0 40 JHAB Cc1nc2cc(NC(=O)[C@H]3Cc4ccccc4CN3S(C)(=O)=O)ccc2n1-c1ccccc1 32971819 ZCHYJJIBDOHGLL-XMMPIXPASA-N 460.559 3.659 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccccc3Cl)[C@H]42)cc1 33821758 YYTNGXMDWTUKSB-KFUHUQEASA-N 464.905 3.691 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)cc1OC 35371847 UGOROBDEBZGUEP-UHFFFAOYSA-N 485.500 3.801 0 40 JHAB CN(C)S(=O)(=O)c1ccc(COc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)o1 36356951 LXYFTAQQYFYDEJ-UHFFFAOYSA-N 457.533 3.971 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2-c2c(C)n[nH]c2C)c1OC 36395182 INLCQXSYRNUDQL-MDZDMXLPSA-N 457.508 3.609 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)C1 40148945 CINSHLBIJUCDEQ-ISRMNHGTSA-N 473.658 3.957 0 40 JHAB O=C(/C=C/c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077500 JZLLULHXQUWDTI-IZZDOVSWSA-N 492.004 3.829 0 40 JHAB COc1cccc(CNC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)c1 45971353 XGMKCBNUYOQYMS-UHFFFAOYSA-N 458.547 3.770 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 49511045 CJSVMWWZQALNSM-UHFFFAOYSA-N 462.574 3.596 0 40 JHAB COc1cc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 56945452 DJTYQHUPDVHYKG-NRFANRHFSA-N 483.540 3.738 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(Cl)c5)nc34)n2)c1 57429124 QUUHISWIADTZSP-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2C)c1=O 57490818 LCXKIGMNUCWCBO-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 58440826 MUVSTVATMKVTAL-QFIPXVFZSA-N 462.575 3.617 0 40 JHAB O=C(CSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12)Nc1ccc2c(c1)OCO2 64590610 BQEKIEDAPOLSPY-UHFFFAOYSA-N 497.583 3.675 0 40 JHAB COc1ccccc1CCNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2 70666297 KUEZFKXBILGZEE-UHFFFAOYSA-N 451.519 3.951 0 40 JHAB biogenic CC(C)CCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4cccs4)C3=O)cc2C1=O 95947629 VHILDMNTJSBHDN-CPNJWEJPSA-N 497.598 3.857 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 138667973 ATWYWEOUHUKVIT-UHFFFAOYSA-N 497.548 3.893 0 40 JHAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1Cl 222984081 BCXQNGGIEQWSPZ-UHFFFAOYSA-N 460.886 3.590 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223143592 GMRKTBSLDSCJOY-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C(=O)NCCCO)c2ccccc2)cc1 223526208 JDHUIGJLTSWMGZ-AREMUKBSSA-N 496.991 3.996 0 40 JHAB Cc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 223546463 JCLJHHOQUWMEPW-UHFFFAOYSA-N 452.576 3.832 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccccc3C)S(C)(=O)=O)s2)cc1 224647488 BECSNFSAJQQWII-UHFFFAOYSA-N 460.581 3.707 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2cccc(C)c2)cc1 224984254 JLUDHJDSCABKDV-UHFFFAOYSA-N 479.602 3.974 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2cccc(C)c2)cc1N1C(=O)CCC1=O 225163393 ZGHLPNXVZIYJQF-RUZDIDTESA-N 464.543 3.725 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc21 225335688 QXFADWOGYAJOJF-UHFFFAOYSA-N 455.580 3.849 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 225387661 HDWDESUTQGJCCD-DHIUTWEWSA-N 490.614 3.816 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 225474482 FWYDUPKERHOSAF-QFIPXVFZSA-N 473.595 3.505 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 225520169 BHVILWRVLPPRFU-DEOSSOPVSA-N 458.558 3.777 0 40 JHAB CCOc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225552642 NAZOCFXLVDSGRN-LJQANCHMSA-N 465.015 3.888 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 230061843 ZPZPNFJGMOEASD-XQUALCHDSA-N 453.473 3.854 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCCC[C@H]1CCNC(=O)c1ccccc1)C(=O)CO2 257243674 IIAJCBSJOCMIIO-QFIPXVFZSA-N 477.605 3.911 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN3CCCCC3)C2)cc1 260897319 LDTZVUDOBFLCQK-DEOSSOPVSA-N 469.651 3.698 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260922031 GSTWFTUNYDPOHH-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408641539 CPZOHZURCXTAJP-FHQLIMNDSA-N 450.922 3.920 0 40 JHAB COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)c1 409061389 ZHQJHEFBGUKACE-MYPDDRRYSA-O 452.893 3.504 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409153845 NTSMBVUQCHBXAU-UHFFFAOYSA-N 488.013 3.858 0 40 JHAB CCCN1C(=O)N/C(=C/c2cc(I)c(O[C@H](C)CC)c(OC)c2)C1=O 409243009 UHIUAZKQAYWJSS-ZECSTPGPSA-N 458.296 3.780 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2C)c1 409340782 AWFKZIMSOLHPOX-UHFFFAOYSA-N 481.578 3.602 0 40 JHAB O=C(c1cccnc1C(F)(F)F)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988573 WRIPPZNINDHIFI-OAQYLSRUSA-N 451.420 3.668 0 40 JHAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCC(=O)c1ccccc1)n2Cc1ccccc1 797350 YZZWPEXTCFLCGR-UHFFFAOYSA-N 496.592 3.968 0 40 JHAB Cc1ccc(C(=O)O[C@H](COc2ccccc2)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1 1060332 QROXYIZGZGYMBQ-NRFANRHFSA-N 464.543 3.680 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)nc(C)n1 1284928 SOJNZBMAVHIZNK-UHFFFAOYSA-N 451.302 3.502 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1cc(Cl)ccc1Cl 1289197 CQNHKXATOIOYSB-AWEZNQCLSA-N 477.300 3.564 0 40 JHAB CSCC[C@H](NC(=O)CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O 2107671 UJQRCNRDMFFKRT-SFHVURJKSA-N 457.548 3.982 0 40 JHAB biogenic CCCOc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)C)cc1OC 2184092 SNFZGBUWMRHAIU-INIZCTEOSA-N 457.390 3.991 0 40 JHAB O=C(Nc1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2 3841419 WDISWSZBIULBMU-LSDHHAIUSA-N 488.566 3.501 0 40 JHAB biogenic,in-vitro CCN(CC)CCCNC(=S)N(CCN(CC)CC)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6193080 RWWRXZULIDENLO-UHFFFAOYSA-N 473.731 3.895 0 40 JHAB CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccc(OC)cc1OC 6878390 CWTVZKWLCGQZQH-UHFFFAOYSA-N 474.612 3.745 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4cc(C)ccc4n3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8426488 KBPYHRURLUXICB-XSZPGNIMSA-N 499.592 3.664 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1 8670337 PKMPYZYTZCVUJD-RUZDIDTESA-N 482.602 3.841 0 40 JHAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(F)cc2)cn3C2CC2)CC1 8744937 QHAZXKRPYCFYGT-UHFFFAOYSA-N 466.488 3.535 0 40 JHAB COc1cc(/C=C/C(=O)N(C)Cc2ccco2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 8862193 DGGCMYQULQVZHI-ZHACJKMWSA-N 482.558 3.720 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNC(=O)c2cccs2)c1 8862406 HBOKLXQFCCLGMJ-UHFFFAOYSA-N 477.995 3.985 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994831 AZGPWNUQWWVVQZ-VWLOTQADSA-N 462.550 3.996 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C(=O)NC3CCCC3)n2)cc1 9125858 RCJRXKVGPLXBKZ-UHFFFAOYSA-N 451.552 3.884 0 40 JHAB CCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)cc1 9128487 KGYZXQSQLUGZGX-UHFFFAOYSA-N 495.553 3.885 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)c1 9199301 MSGXNEHVYCBUPN-UHFFFAOYSA-N 480.615 3.855 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1OC(F)F 9247165 KTMVLWPTZNYIFC-XBXARRHUSA-N 489.880 3.549 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)n1 9262387 XUQLZIWUICURNS-UHFFFAOYSA-N 471.395 3.799 0 40 JHAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccccc3F)n2C(C)C)n1 9303839 IRBZVFULABYYAC-ZDUSSCGKSA-N 462.576 3.812 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c2)C[C@H](C)O1 9373269 JFDXJGHPZLYRDG-QWRGUYRKSA-N 485.509 3.764 0 40 JHAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(-c3ccccc3)cc1)c(=O)n2Cc1ccccc1 9465142 UBZCEPMNAXMBRU-UHFFFAOYSA-N 479.540 3.734 0 40 JHAB Cc1ccc(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 9493349 PTQYZZDIIACKIZ-UHFFFAOYSA-N 474.579 3.511 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1 9503756 VTNBZUWPEGIRCV-UHFFFAOYSA-N 484.599 3.525 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)c1ccc(-n2cnnn2)cc1 9742725 FPOLHLDESJSKNY-UHFFFAOYSA-N 471.267 3.705 0 40 JHAB O=C(CSc1nnnn1-c1cccc(F)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9871222 CRPYDISJALGADN-UHFFFAOYSA-N 483.550 3.960 0 40 JHAB CCN1C[C@@H](CN(C)C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)Oc2ccccc21 9933165 KINMMBAENIRVPH-MRXNPFEDSA-N 466.607 3.542 0 40 JHAB O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1 9988806 KTUVRDLCLZCDDP-DEOSSOPVSA-N 477.582 3.650 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccccc2)CC1 10012559 MUDLXSIORXWHQP-UHFFFAOYSA-N 461.587 3.774 0 40 JHAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 10219163 UKPROVNOQWAHNC-QFIPXVFZSA-N 459.612 3.766 0 40 JHAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 10237367 ITUUBUWQIUJQPN-UHFFFAOYSA-N 465.940 3.550 0 40 JHAB COc1ccc(F)cc1C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 10673605 CSRRJTJROKTDNR-UHFFFAOYSA-N 461.442 3.814 0 40 JHAB O=C(NCCCOC1CCCCC1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 10737872 PQOPRRGKTHQXLA-UHFFFAOYSA-N 460.552 3.685 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 11507375 JSBXBJHIRLWRKX-GFCCVEGCSA-N 472.876 3.792 0 40 JHAB COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc(Br)cc4)ncnc32)cc1 11758660 IJEJFIQVBNHFEE-UHFFFAOYSA-N 471.340 3.712 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@@H](C)C(=O)O 12447830 NDYDPTKRGKPIDZ-YRIIZNAFSA-N 470.503 3.531 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(C)cc2C)[C@H](C)C(=O)NC2CCCC2)cc1 12473168 UFAVMUSZSMHNSG-QGFSVNGOSA-N 497.661 3.780 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCCC2)cc1 12479403 QTNSFKQPWWMZNN-OAQYLSRUSA-N 485.654 3.811 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1 12569592 QTSJDRCLHRZVKA-LJQANCHMSA-N 458.609 3.631 0 40 JHAB CN1C(=O)[C@@H](C(c2ccc(F)cc2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12749075 MABCJNALMSRMQF-GOTSBHOMSA-N 456.473 3.860 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)c(C)c1 12770245 ABBIUXHFJQMQQW-IBGZPJMESA-N 472.607 3.661 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1OC 12809661 UIYZEZTXNOUPDT-IZZDOVSWSA-N 452.551 3.834 0 40 JHAB NC(=O)[C@H]1CC(C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)=NN1c1ccccc1 12810180 BICNWANLNUPBKF-CQSZACIVSA-N 487.688 3.763 0 40 JHAB CCOc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 12871694 HJGGWDVPMZFOOU-JOCHJYFZSA-N 494.617 3.780 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 12979706 SQLUOPPQTXNVEQ-UHFFFAOYSA-N 452.458 3.702 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1 13039407 MIRWTXSYIBCZRR-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1C 13145879 CVYVFJFJSNTZSX-LJAQVGFWSA-N 497.551 3.964 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 13260070 OZJZZTSTRPPNSU-QHCPKHFHSA-N 483.590 3.547 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(Cc4ccc(OC)cc4)s3)CC2=O)cc1 13517714 WTKPYSJCDQTITQ-INIZCTEOSA-N 452.536 3.528 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc2c(c1)OCO2 13567062 OARPARUAIQMQLG-UHFFFAOYSA-N 480.542 3.883 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713919 NTFSTINJCOOQTE-OAQYLSRUSA-N 483.556 3.907 0 40 JHAB O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCC(NS(=O)(=O)c2cccs2)CC1 14351092 DPIZOILJGHLUHA-UHFFFAOYSA-N 451.957 3.640 0 40 JHAB CCc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)cc1 16840171 OJWMMNUJLMZEKO-UHFFFAOYSA-N 492.620 3.697 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18120408 WUNNJFWYEKBKLU-HFMPRLQTSA-N 478.476 3.903 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1 19817672 ZBRYFMNGFGKQKO-JOCHJYFZSA-N 454.490 3.506 0 40 JHAB CC[C@@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)C(=O)OC 19946594 GOFQVNXXVYVVBR-OAHLLOKOSA-N 488.635 3.971 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1 19973155 IYSFSBSMANIMHA-XMMPIXPASA-N 489.599 3.937 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1C 20008948 MLYWHCXEGDKZAT-QFIPXVFZSA-N 468.575 3.849 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1cccc(Br)c1)S(=O)(=O)c1cc(C)ccc1OC 20014788 PGPFUCNDZKXKLY-HNNXBMFYSA-N 469.401 3.654 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)c1 20097887 GCYZGZSLWQBPPS-SANMLTNESA-N 499.677 3.650 0 40 JHAB COCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1 20869221 HRCHYPWAHKNHDA-UHFFFAOYSA-N 487.024 3.911 0 40 JHAB Cc1cc(O)c([C@@H](c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 22698002 QIILCSNVKNNRIJ-HHHXNRCGSA-N 485.563 3.751 0 40 JHAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 22793249 WEDLGWXNAXLIHG-UHFFFAOYSA-N 456.590 3.841 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 22913928 HCPXCVOPFWOTGJ-UHFFFAOYSA-N 482.934 3.574 0 40 JHAB COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 23158022 IFKHJYZMEFGHLK-OAQYLSRUSA-N 495.605 3.742 0 40 JHAB O=C(c1ccccc1Cl)N1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 23967703 FADVWYPSDQEQRR-UHFFFAOYSA-N 488.975 3.551 0 40 JHAB COc1ccc(CN2CCN([C@@H](C)C(=O)Nc3ccc(Br)cc3)CC2)cc1F 24753526 BGFDGSYXXATHGX-HNNXBMFYSA-N 450.352 3.742 0 40 JHAB CCC(=O)c1ccc(OC[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 24829586 PGSUBZQSGTWDKH-QFIPXVFZSA-N 453.560 3.910 0 40 JHAB CSc1oc(CCS(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 28051569 XBMQSTUYOUACRD-UHFFFAOYSA-N 451.591 3.863 0 40 JHAB COc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1S(=O)(=O)N1CCCCC1 32740658 FXWUEVIPRVTSLI-UHFFFAOYSA-N 454.552 3.682 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)n1 44842017 QDEWGRMYMATHIV-UHFFFAOYSA-N 487.390 3.835 0 40 JHAB COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc(OC)cc2)cc1 64558058 AHGBQSQWVXZIEL-QFIPXVFZSA-N 493.537 3.809 0 40 JHAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)NCCc2ccc(Cl)cc2)c1=O 67218624 SXYWFHUQKYPNQA-UHFFFAOYSA-N 471.941 3.674 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1 67219477 LEQXANLHGSLELE-UHFFFAOYSA-N 495.513 3.515 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)c1 67323019 TWOJCWTWXOVVGT-UHFFFAOYSA-N 470.327 3.751 0 40 JHAB CSc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 71282189 MEASGGRIYWYAEK-UHFFFAOYSA-N 454.983 3.634 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4cccc(C(=O)O)c4)c4ccccc34)C2=O)o1 107954932 AREXKCYIIMFRGT-MTJSOVHGSA-N 499.479 3.860 0 40 JHAB COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc12 222598673 UUIVBDIPPOEEHJ-UHFFFAOYSA-N 460.939 3.944 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)sc2c1CCCC2 222675951 PNEVKYLVMLRTGN-UHFFFAOYSA-N 464.609 3.907 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSc1ccc(Cl)cc1 223101101 BHAXVCGUSYIBDI-UHFFFAOYSA-N 483.055 3.974 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223187936 NFZJZKXDCLXMBM-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 223443871 KNLVSJDTQCGBDP-GFCCVEGCSA-N 466.972 3.660 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1Cl 223694693 BHKMVRRJPMWTJV-INIZCTEOSA-N 483.030 3.996 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NCC(C)C)c1 224450277 FOXCAAXUUXQERG-LJQANCHMSA-N 454.567 3.589 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cccc(Cl)c1)S(C)(=O)=O 225103408 XLZXKEOUKBGUIJ-MRXNPFEDSA-N 468.000 3.920 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2C)c1 225251087 JVLQJVFRSJRJGT-NRFANRHFSA-N 466.559 3.982 0 40 JHAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(OC)c(C)c1 225274387 YMAXIHDMRABEST-QFIPXVFZSA-N 474.623 3.997 0 40 JHAB Cc1ccccc1N(CCCC(=O)Nc1ccc(I)cc1)S(C)(=O)=O 225670785 BGZQIVCKEPQASQ-UHFFFAOYSA-N 472.348 3.785 0 40 JHAB COc1ccc(CCN(CC(=O)O)C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)cc1 257222891 DVAAVNVBWYAWMK-UHFFFAOYSA-N 463.456 4.000 0 40 JHAB CC1(C(=O)N2CCOC[C@H](Cc3ccc4[nH]ncc4c3)C2)CCN(CCc2ccccc2)CC1 257329381 XJTHFJBVEBYRKB-XMMPIXPASA-N 460.622 3.925 0 40 JHAB COc1ccc(CN2C[C@]3(CCN(Cc4ccccc4)C3)Oc3ccccc3S2(=O)=O)cc1 306134143 NEHIZPSSCKXCMX-AREMUKBSSA-N 464.587 3.923 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 408615535 QIXBIIUQKUBWIL-GOSISDBHSA-N 461.493 3.756 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3OCC)CC2=O)cc1 408652390 CMBFDOHHDJGCSG-HXUWFJFHSA-N 496.560 3.967 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 409078252 HEUGRROTMLTTJS-UHFFFAOYSA-N 465.575 3.826 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409231571 JYDOZULOXGEGLF-HYARGMPZSA-N 475.476 3.945 0 40 JHAB Cc1ccc(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376835 BPCPDLACURIDBY-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB O=C1CCCCN1CCCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1 585279917 HLBUVLVQYOIUHM-MHZLTWQESA-N 452.595 3.874 0 40 JHAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)C1 589521008 IGKRXQBLHBQYJG-VGOFRKELSA-N 470.932 3.808 0 40 JHAB CC(C)c1nccn1CCC(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643560639 XVBWKAYNCMTREK-MHZLTWQESA-N 466.626 3.927 0 40 JHAB O=C(Cc1ccccc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575672 YRUYIWKZPUENFF-UHFFFAOYSA-N 450.579 3.535 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549166465 DWBREVDTPCDBMH-XMMPIXPASA-N 477.580 3.989 0 40 JHAB Cc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1C 1372861 UWVMLBSZZPHKMQ-UHFFFAOYSA-N 483.551 3.916 0 40 JHAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1cc2ccccc2oc1=O 2345526 JIPICDGYXFXUJF-UHFFFAOYSA-N 469.544 3.830 0 40 JHAB COc1cc(CCC(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc(OC)c1OC 3277140 ZFLCEOJELIDMPH-ZDUSSCGKSA-N 472.563 3.811 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(-c4ccccc4)cc3)C2=O)cc1OC 3495612 BJPIRKICZLMYOR-SANMLTNESA-N 459.502 3.777 0 40 JHAB O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2c1 3631823 RBIXHQQLLPHTLW-UHFFFAOYSA-N 474.945 3.583 0 40 JHAB CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)cc1 3654177 RCPLZLLIYSFVEQ-UHFFFAOYSA-N 456.339 3.995 0 40 JHAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3cccs3)nc1[C@H]2CC(=O)NC1CC1 3841109 CNJAJWIJTWOCQS-GBMMWRDOSA-N 489.663 3.541 0 40 JHAB biogenic,in-vitro COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 4301572 GQKARFNRWGAMTR-UHFFFAOYSA-N 470.957 3.767 0 40 JHAB O=C(O)c1ccc(-c2ccc(C(=O)O)cc2I)c(I)c1 5159812 DDGDMKJKZZTSSB-UHFFFAOYSA-N 494.022 3.959 0 40 JHAB CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O 6190435 BEEXNHKSFKFVRZ-PKTZIBPZSA-N 483.609 3.718 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3nc(SC(C)C)ncc3Cl)cc2)n1 8606767 IMSDVHOMVCQNRT-UHFFFAOYSA-N 478.987 3.782 0 40 JHAB CCOC(=S)SCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1C1C(=O)CC(C)(C)CC1=O 8683371 HUAUMGSHOHXIJU-QFIPXVFZSA-N 493.647 3.759 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2sc(C)c(C)c2c1=O 8719261 JOKUWOMIDKFWQV-LBPRGKRZSA-N 452.989 3.889 0 40 JHAB CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(C3CC3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789226 QACNISLZGBQHPE-PPHZAIPVSA-N 459.546 3.769 0 40 JHAB biogenic COC(=O)c1sc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8896583 WRXBHENTXUURFN-INIZCTEOSA-N 462.524 3.619 0 40 JHAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O[C@@H]3CCOC3=O)c2)cc1 8929328 ABTPVMOUHHQRTC-HSZRJFAPSA-N 481.526 3.563 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](CCC)(c3ccccc3)C2=O)cc1 8943456 SHQLRHHKLMVFGV-VWLOTQADSA-N 451.523 3.829 0 40 JHAB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccncc3)c3cc(Br)ccc32)cc1OC 9129270 JOBCQQBMTHXPBN-XMMPIXPASA-N 497.345 3.869 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 9285682 BTVYIELHAFPTFN-UHFFFAOYSA-N 483.550 3.877 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3OC)CC2=O)cc1 9329240 MGHOWJSYKBYEAR-KRWDZBQOSA-N 459.502 3.948 0 40 JHAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9367418 FSCZPGKMTPVLNT-UHFFFAOYSA-N 473.511 3.704 0 40 JHAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 9461340 PMUBZRILYJYQBO-UHFFFAOYSA-N 484.917 3.594 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1c2c(nc3ccccc13)CCCCC2 9464087 KXVSKHXLJPYYOP-UHFFFAOYSA-N 465.575 3.777 0 40 JHAB CCc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 9512897 UGBSCRAZIJSMGM-HXUWFJFHSA-N 450.564 3.924 0 40 JHAB C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2C1 9519118 NTFXKBIARFMSQF-LJQANCHMSA-N 465.557 3.755 0 40 JHAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCCCn2ccc3ccccc32)cc1 9595969 YCKJEDZZAFNYNY-UHFFFAOYSA-N 477.586 3.949 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)ccc2C)c(C)c1 9596079 JVAATDIYRHWUKC-UHFFFAOYSA-N 495.557 3.510 0 40 JHAB CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9645389 VAXKEVRSGSLNHD-UHFFFAOYSA-N 485.631 3.541 0 40 JHAB O=C(N[C@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9716662 HYYGRVYYWLDYND-DEOSSOPVSA-N 495.576 3.590 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)nnc1C1CC1 9781301 MSNTZSMKNJELSS-UHFFFAOYSA-N 477.656 3.859 0 40 JHAB CCOC(=O)N1CCN(c2nc3c(c(Nc4ccc(OC)cc4)n2)C(=O)CC(C)(C)C3)CC1 9937713 ORLQCKAOHCXZJQ-UHFFFAOYSA-N 453.543 3.662 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973728 KRVPSUJHPIKJAN-FCHUYYIVSA-N 477.469 3.560 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCc1csc(-c3cccc(OC)c3OC)n1)C2=O 10136490 ADSSSNVXGOYQPO-UHFFFAOYSA-N 487.578 3.761 0 40 JHAB O=C(COc1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 10238649 KLWAAIJVLKUJAL-UHFFFAOYSA-N 453.358 3.641 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O 10337149 UXIKSBGLSLVPPW-OAHLLOKOSA-N 451.976 3.580 0 40 JHAB Cc1c(C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)oc2c(Cl)cccc12 11123266 XNQLEYHVAYWNRX-INIZCTEOSA-N 461.923 3.772 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2c1CCCC2 12064225 YAJWROZSHWDJKF-HNNXBMFYSA-N 475.636 3.802 0 40 JHAB Cc1ccc(-c2nc(CSc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)cs2)cc1 12593436 NMCVNVDDSUHGFN-UHFFFAOYSA-N 460.650 3.742 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nnc2-c2cccnc2)cc1 12642718 RIRAMQSWCHEAPJ-UHFFFAOYSA-N 487.545 3.628 0 40 JHAB COc1ccc(Br)cc1COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 12750839 VANCTJPLTSNCAH-UHFFFAOYSA-N 484.368 3.608 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 12786451 MBRJZWLTWYGMCX-RUZDIDTESA-N 496.633 3.830 0 40 JHAB CCCOc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)cc1OCCC 12849817 XXXQWBUKKOWMLI-MRXNPFEDSA-N 464.584 3.672 0 40 JHAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)Nc1ccc(Br)cc1Br 12887825 XIVWJACHVHZBRX-UHFFFAOYSA-N 471.080 3.806 0 40 JHAB O=S(=O)(c1ccccc1Cl)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 12984406 LQEDBSBRODVWPC-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 13040215 LAYDNCHJHFSXSK-YKSBVNFPSA-N 461.672 3.736 0 40 JHAB Cc1c(NC(=O)CSc2ccccc2C(=O)NC2CCCC2)c(=O)n(-c2ccccc2)n1C 13096738 LVSTXWFKVUNAOO-UHFFFAOYSA-N 464.591 3.888 0 40 JHAB CCN1CCN(C(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)CC1 13679397 QELIUOLCPYJNIR-UHFFFAOYSA-N 470.422 3.737 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(=O)OC)cc4)[C@H]3C2=O)cc1 13787269 OXQIDEMFQNVDET-SGNDLWITSA-N 472.497 3.923 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)N[C@@H]1CCCc2ccccc21 14245073 DOMKQOPAXHATQJ-RUZDIDTESA-N 467.569 3.956 0 40 JHAB O=C(CNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Br 14897214 MQWNRXZOWQEYTN-UHFFFAOYSA-N 485.304 3.834 0 40 JHAB Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16001926 UWFRZUWQZYUDEX-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)CC1 16044634 CPUKCZDHFONCQB-UHFFFAOYSA-N 485.993 3.933 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)CC2)cc1C 18255410 LSEFWNXUFQAXRS-QHCPKHFHSA-N 466.607 3.944 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1 19929659 UAPNQKKMBMOAPN-UHFFFAOYSA-N 451.548 3.572 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1C 20009263 LKYODRXXBVYJBB-IBGZPJMESA-N 478.492 3.949 0 40 JHAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O 20121268 YXRSVQGMZRIIJG-NRFANRHFSA-N 479.610 3.664 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl 20737619 VAYGHDOWFOPCDK-YOEHRIQHSA-N 457.383 3.668 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(F)cc1 22539781 XVHALVPFOIHUDH-AWEZNQCLSA-N 469.376 3.866 0 40 JHAB CCOc1cc(/C=C/C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(Cl)c1OC 22700582 RPLODNMYVNEILN-BQYQJAHWSA-N 495.981 3.525 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H](C)c3cccc4ccccc34)CC2)c1C 22793651 YURJJYDEDFAOQJ-QFIPXVFZSA-N 458.606 3.890 0 40 JHAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 23079683 VKVHCLCNOPGPBJ-INIZCTEOSA-N 477.594 3.542 0 40 JHAB O=C(NC[C@@H](c1cccc2ccccc12)N1CCOCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 23107670 PVBSHQCIPMEADM-QFIPXVFZSA-N 487.478 3.867 0 40 JHAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(Cl)s2)CC1 23656292 QMHMYKCVRDWBDL-UHFFFAOYSA-N 483.059 3.580 0 40 JHAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 23844691 CSIGVUPVOLPVDJ-QHCPKHFHSA-N 494.533 3.745 0 40 JHAB COc1ccc(CCN(C)c2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1OC 23956831 DXISDMFXBLHLNW-UHFFFAOYSA-N 456.612 3.836 0 40 JHAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 24609792 OBYQAIPSRIFUHH-UHFFFAOYSA-N 464.628 3.726 0 40 JHAB Cc1cc(C[C@H](O)CN2CCN(C[C@H](O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl 27530964 ZMUXPASZAVFSHP-SFTDATJTSA-N 467.437 3.571 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1cccc(Cl)c1 27573988 ZRUXYBYYCXOUSM-UHFFFAOYSA-N 486.041 3.859 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@H](C)c3nc(C(C)C)no3)nc2c1 27810262 RPWBKWTVLMNOMZ-HIFRSBDPSA-N 458.540 3.722 0 40 JHAB Cc1cc(Br)cc(Cl)c1OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 32741653 KJXFWUBOLOBLSR-HNNXBMFYSA-N 464.809 3.748 0 40 JHAB Cc1cccn2cc(COc3ccc(C(=O)N4C[C@H](C(=O)N(C)C)Oc5ccccc54)cc3)nc12 32899591 PXXQTGLCDYFTIU-XMMPIXPASA-N 470.529 3.718 0 40 JHAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C 32947034 GQCYMBBNNXSANI-QFIPXVFZSA-N 486.634 3.674 0 40 JHAB C[C@@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 32954618 OVRBIJGIAUSGTK-CQSZACIVSA-N 496.495 3.877 0 40 JHAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3cccc(OC)c3)nnc12 33292043 OPGCOECNJIJYEX-MRXNPFEDSA-N 465.579 3.650 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccccc1Cc1ccccc1 34886207 BABUIMCNGQFZNT-UHFFFAOYSA-N 490.050 3.937 0 40 JHAB CCOc1ccc(CCCNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1OC 38773215 AJZOPGASEKHUHV-UHFFFAOYSA-N 474.623 3.772 0 40 JHAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1OC 40266198 QIIGATHRCSJFLI-FTJBHMTQSA-N 497.555 3.893 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)c1 40285102 CHHIXSQTAJETDC-RPWUZVMVSA-N 457.486 3.923 0 40 JHAB CCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 44803603 ZICINZNAQXAPMS-IBGZPJMESA-N 463.557 3.733 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n2c1=O 45921849 WUUBNERURLNAQW-UHFFFAOYSA-N 491.910 3.599 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2cccc(F)c2)c(=O)c1S(=O)(=O)c1ccc(Br)cc1 49421570 VQVCJNRBZDGPIT-UHFFFAOYSA-N 493.354 3.838 0 40 JHAB COc1cc(OC)c(S(=O)(=O)N2CCO[C@H](c3cc4cc(F)ccc4cn3)C2)cc1Cl 57774874 BTQNEIQDMFCSIQ-FQEVSTJZSA-N 466.918 3.807 0 40 JHAB O=C(CNC(=O)c1cc(-c2ccccc2)on1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 58322984 DOILQIXUSCWYML-OAQYLSRUSA-N 455.518 3.510 0 40 JHAB COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 67218917 ZJISUNLLMYTWGG-UHFFFAOYSA-N 476.880 3.514 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)Nc2nccs2)cc1 80357893 XYLIEIGGHYJXNS-IVZQSRNASA-N 496.589 3.853 0 40 JHAB biogenic COCCCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(C)cc1C 100031078 ASSAXNOCJHRIIR-CZSZKKDXSA-N 469.607 3.943 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102729589 VBUCAXWMOKTTLE-FUPPJEDESA-N 492.459 3.592 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1 210867452 IDKVMCTVXYVDNU-JDCXBEBJSA-N 496.032 3.766 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)cc1 222575229 YNOFZJBIGYKKSO-UHFFFAOYSA-N 452.576 3.956 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222875458 LUFDFOFTKSNKHD-IBGZPJMESA-N 491.629 3.541 0 40 JHAB CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 222991603 UZQKYKGUTIJXNE-CYBMUJFWSA-N 464.594 3.846 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 223069300 ZUBQWBRCOGIARU-UHFFFAOYSA-N 458.458 3.662 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCC(C)CC2)cc1OC 223179872 MFQFXQJQRNFEHJ-FXBPSFAMSA-N 471.623 3.774 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3C)s2)cc1 223431087 AKQBXOIYOVAXPU-UHFFFAOYSA-N 458.565 3.559 0 40 JHAB CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1 223799380 HWHDPPVSFQTESG-UHFFFAOYSA-N 458.656 3.799 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 223897291 MDPJJQURNBTCDU-UHFFFAOYSA-N 455.374 3.951 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccc(Cl)cc1 224369193 UIKOCASDRTUJCM-HXUWFJFHSA-N 471.044 3.943 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(-n3nc4ccc(N)c(Br)c4n3)cc2)cc1 226306306 CBBRMHYRARMWJI-UHFFFAOYSA-N 458.341 3.874 0 40 JHAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)CC1 257304706 SMUMDWRPHBAABF-NRFANRHFSA-N 464.585 3.674 0 40 JHAB COc1cccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 260767800 PFDBFWNZTQJVDU-GOSISDBHSA-N 454.548 3.777 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)cc1 408542602 KLIDOYMHJOXMQD-MTJSOVHGSA-N 498.495 3.821 0 40 JHAB O=C(NC1CC1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408602402 DJDSSISGOMRTTF-UHFFFAOYSA-N 475.730 3.658 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1 408610812 UNRAXNVRRQPNQW-INIZCTEOSA-N 458.967 3.921 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)c1 408636723 UHULBCKDZVLJPF-UHFFFAOYSA-N 476.595 3.983 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)cc4C)c3)C(=O)[C@@H]12 408654314 BGFTWTVKNLJFTF-LTLLVOOCSA-N 458.514 3.801 0 40 JHAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O 408714382 PTXSSDADTSZOQO-BGYRXZFFSA-N 466.582 3.948 0 40 JHAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(I)c1O 409081547 PWWNDRXZJBOTKQ-ZROIWOOFSA-N 456.280 3.621 0 40 JHAB CCCCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409085029 YPGXQTNETREFST-UHFFFAOYSA-N 453.402 3.865 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c(OC)c1 409146662 USPPBNBRYQOQGT-KRWDZBQOSA-N 470.547 3.761 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1 409158681 SBECPOMGDZFSRA-KRWDZBQOSA-N 467.595 3.500 0 40 JHAB COc1ccccc1CNC(=O)CN1CCC[C@@](O)(COc2ccc(Cl)c(Cl)c2)CC1 585273726 QMMCMCVDULLQEB-QHCPKHFHSA-N 467.393 3.914 0 40 JHAB Cc1nc(CC(=O)N2CCCCC3(CO)CCN(CC3)Cc3ccccc3OCC2)cs1 643578833 ISTKPVWGCFDCFH-UHFFFAOYSA-N 457.640 3.660 0 40 JHAB O=C(c1ccc(I)cc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccccc1 799729 UQNKLRDKGLVDAZ-MRXNPFEDSA-N 460.193 3.901 0 40 JHAB Cc1ccc(S(=O)(=O)N2CN(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 2413359 AZVLOJUUCCAHLI-UHFFFAOYSA-N 460.515 3.840 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 2654386 SKZAWRIUHFVCCE-UHFFFAOYSA-N 497.539 3.969 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 2657389 ITGNGYUBNNZRCJ-UHFFFAOYSA-N 478.936 3.980 0 40 JHAB Cc1ccccc1CN1CCc2c(OCC(=O)N3CCN(c4ccccc4)CC3)cccc2C1=O 2716578 LQFSLOCFAXBDRV-UHFFFAOYSA-N 469.585 3.921 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccccc2c1=O 2972232 JIIFLRCBRMDIBK-UHFFFAOYSA-N 457.552 3.571 0 40 JHAB O=C(COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1)c1ccccc1 3308507 GNTJAPYIXAFFSU-RFAWQRTRSA-N 461.539 3.840 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)Nc1ccc(C)cc1 3323649 ZEEDNKZVMIGFBA-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB CCCOc1c(Br)cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC 3510144 CODAHZJYPSWQET-UHFFFAOYSA-N 453.314 3.673 0 40 JHAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccncc3)[C@H]2C(=O)N1c1ccc(Br)cc1 4313072 VHGXZBAMWQAXLX-VAMGGRTRSA-N 450.292 3.895 0 40 JHAB O=C(OC[C@@H]1O[C@@H](F)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 4802868 YQWZFUWVRLLLGK-CWBXHPNXSA-N 464.445 3.989 0 40 JHAB CC[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)c1ccc(C)cc1 8634798 DKZLYUKCBJOMPB-GCJKJVERSA-N 458.356 3.792 0 40 JHAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NC[C@H]4CCCO4)nn3)s2)cc1 8875810 RJPLFGAQPKQEPD-QGZVFWFLSA-N 456.593 3.971 0 40 JHAB COc1ccc(C(=O)Oc2c(C)cc(Br)cc2Cl)cc1S(=O)(=O)N(C)OC 9125489 CWLHFCHSPUKFDE-UHFFFAOYSA-N 478.748 3.821 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C[C@]23C=C[C@H]1O3 9183970 QQFCFIPUBLIESM-WTEVXDJOSA-N 481.474 3.832 0 40 JHAB CCCN(CCC)C(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)c(Br)c1 9238846 FTLWZVVYWATQMX-DLBZAZTESA-N 468.421 3.765 0 40 JHAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)OCc1ccccc1 9411143 QUPGTQRPCAVOJB-ZWKOTPCHSA-N 484.521 3.524 0 40 JHAB CC1(C)Cc2c(sc3c2c(=O)n(CCCO)c(=O)n3Cc2ccc(Cl)cc2Cl)CO1 9435311 CVBNYOYCBXLYEG-UHFFFAOYSA-N 469.390 3.814 0 40 JHAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2N)c(C)c1 9464307 OCLSBIPGQWYFPE-UHFFFAOYSA-N 466.611 3.909 0 40 JHAB COc1ccc(C)cc1-n1c(SCC(=O)NC[C@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O 9518312 HJAVDTFFHRPLSV-MRXNPFEDSA-N 478.574 3.571 0 40 JHAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1Cl 9519631 QLFRKPDYRJQLKP-UHFFFAOYSA-N 473.982 3.638 0 40 JHAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NC(=O)NCc1ccco1 9545636 MOIPQEZKZSNTLU-UHFFFAOYSA-N 481.509 3.697 0 40 JHAB O=C(CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1)NC[C@@H]1CCCO1 9600031 JPLJZSGAPJUZRV-SFHVURJKSA-N 454.577 3.845 0 40 JHAB O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc2c(=O)n3c(nc2c1)CCC3 9633507 NMMWXGWMXJLALO-UHFFFAOYSA-N 470.510 3.665 0 40 JHAB Cc1cc(C(=O)COC(=O)CNC(=O)c2cccc(Br)c2)c(C)n1CC(F)(F)F 9635147 IPPKRVIXSGWTCM-UHFFFAOYSA-N 475.261 3.586 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9832077 IULSFUQTQIZCBH-UHFFFAOYSA-N 499.394 3.867 0 40 JHAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc12 9832381 HIKFVYUHISQPPE-GASCZTMLSA-N 459.593 3.909 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 9884677 XKDTUGVBOCTNAQ-HJPURHCSSA-N 488.587 3.528 0 40 JHAB CN(c1ccc(C(=O)NCCCN2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 10278854 GTFSTYKGCVAVSD-UHFFFAOYSA-N 450.004 3.771 0 40 JHAB CCNS(=O)(=O)c1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 10400939 BCOOECUFJPGEDD-KRWDZBQOSA-N 470.591 3.785 0 40 JHAB COc1cc(NC(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc(OC)c1OC 11284478 KWXNDOLOWMCCDD-UHFFFAOYSA-N 468.462 3.662 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 12137667 DJECRFAUDLSLQA-UHFFFAOYSA-N 476.605 3.860 0 40 JHAB COc1cccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 12355454 YAYMCOVIUDDVJA-UHFFFAOYSA-N 472.847 3.550 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCn2cccc2[C@H]1c1ccc(Br)cc1 12361463 GFTOFXADWUWKDU-OAQYLSRUSA-N 475.364 3.816 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 12482845 KIIUMZIJGGNTOM-UHFFFAOYSA-N 467.444 3.759 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCN(Cc2ccc(Cl)s2)CC1 12732812 QTPMTRYJLPYRRK-UHFFFAOYSA-N 485.038 3.967 0 40 JHAB Cc1ccc(NC(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1I 12751482 DOBMDQHZIDAFOD-INIZCTEOSA-N 477.346 3.889 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N(C)CC2CCCCC2)C(C)C)c1 12751804 OBIOKTOXGUEYFA-JOCHJYFZSA-N 465.660 3.510 0 40 JHAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(O)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 12791269 SRVHUPXCEDLBHL-UHFFFAOYSA-N 482.345 3.520 0 40 JHAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 12912105 IDRJDGLNKWUMTH-UHFFFAOYSA-N 495.601 3.930 0 40 JHAB O=C(Nc1ccccc1O)C1CCN([C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 12939906 XVQZBAFEAPFKOJ-GOSISDBHSA-N 462.333 3.682 0 40 JHAB Cc1cc(Cl)cc(C)c1OCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 12977852 LLYAEAXYPNIXNE-UHFFFAOYSA-N 450.366 3.772 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1OC 12987342 CXDDIIAYDPUQRW-UHFFFAOYSA-N 490.965 3.764 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 12998681 JTJAWOUEEZASJI-INIZCTEOSA-N 492.801 3.857 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13031941 YFLKZMPAOXUSEQ-VWLOTQADSA-N 488.592 3.858 0 40 JHAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3 13109492 LGOBZLZJJWADEI-UHFFFAOYSA-N 479.584 3.917 0 40 JHAB NC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1 13164190 KWWLSKCNMUGMRT-GOSISDBHSA-N 479.587 3.972 0 40 JHAB Fc1ccc(N2CCN([C@@H](c3ccccc3F)c3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 13505205 ALRSGSCAAIPFDZ-VWLOTQADSA-N 490.514 3.640 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1 13507086 RATAZOWNKPUNQO-RUZDIDTESA-N 493.535 3.990 0 40 JHAB O=C1O[C@@H]2[C@@H](C(=O)O)Sc3c(sc(=O)n3-c3ccccc3)[C@H]2c2cc(Br)ccc21 13574875 OREZDCBPAATILW-DZKIICNBSA-N 490.356 3.891 0 40 JHAB Cc1c(C)c2cc(Cl)c(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2oc1=O 13629526 ONCMROHRQXZKPB-UHFFFAOYSA-N 456.926 3.913 0 40 JHAB O=C(c1ccc(COc2ccc(I)cc2)o1)N1N=CC[C@]1(O)C(F)(F)F 13960337 SQHAFMXYUZOZHD-HNNXBMFYSA-N 480.180 3.546 0 40 JHAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)OCCO3 14211488 GAKVZKZBYWYYJJ-MRXNPFEDSA-N 468.575 3.920 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N(C)Cc3cccc(F)c3)c2)S1 14226773 UTKUWKCWAXWLQP-HXUWFJFHSA-N 470.570 3.766 0 40 JHAB Cc1ccc(C)c(-c2nn(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)c(=O)c3ccccc23)c1 14242609 XZFSDINBAJFGDA-UHFFFAOYSA-N 489.597 3.750 0 40 JHAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(OC(F)(F)F)cc1 14361426 JXUBRFPSEZKCGK-UHFFFAOYSA-N 488.484 3.834 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc4nc(C)sc4c3)c2c1 16045701 HVAKRYZWLGVQAC-UHFFFAOYSA-N 470.576 3.729 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C4SCCS4)cc3)CC2)s1 16146727 VSYNMMPURHYGQW-UHFFFAOYSA-N 454.664 3.682 0 40 JHAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 17156364 MNGCPLQYRJXTOV-UHFFFAOYSA-N 450.925 3.647 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccccc3n2)[C@@H]1c1ccccc1OC 19179235 SQEBUPFXHBDBEM-CPJSRVTESA-N 463.534 3.526 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)C2CCCCC2)cc1 20015516 YWJQHYTWHRMZPP-UHFFFAOYSA-N 490.622 3.742 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3OC)CC2)cc1Cl 20018114 ICZKLULDMWEHQO-HNNXBMFYSA-N 466.987 3.635 0 40 JHAB COc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 20024037 SEWDJYBOJPYHOL-IBGZPJMESA-N 482.602 3.992 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccccc2)CC1 20064395 GGLGGDYUZMVJOR-MRXNPFEDSA-N 454.958 3.753 0 40 JHAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc2ccccc2c1 20193862 IXFSHQNWUWGSMO-UHFFFAOYSA-N 499.593 3.804 0 40 JHAB COc1cc(C(=O)NCCC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc(OC)c1OC 20762067 FAIXJUSFIOZJEC-UHFFFAOYSA-N 471.941 3.552 0 40 JHAB biogenic CC(C)OCCCNC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233245 LHFUDNUUCVUVAP-UHFFFAOYSA-N 469.003 3.616 0 40 JHAB Cc1ccc(-c2noc(CN(C)C(=O)COc3ccc(I)cc3)n2)cc1 22257774 GYHFAOZVJLTROE-UHFFFAOYSA-N 463.275 3.687 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)cc1 22428665 NEOHJLNTGNKMDT-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB COc1ccccc1[C@H](c1c(O)cc(C)n(Cc2ccco2)c1=O)N1CCN(c2ccccn2)CC1 22698167 VINWKIZQGMMAKH-HHHXNRCGSA-N 486.572 3.819 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(CCc3nc(N)c4c5c(sc4n3)C[C@@H](C)CC5)CC2)cc1 22927115 XVLCXGUWXTVCFA-SFHVURJKSA-N 478.666 3.506 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccccc3)no2)c1=O)Nc1ccc(Br)cc1 23125704 LDQACUUIPITUOV-UHFFFAOYSA-N 451.280 3.967 0 40 JHAB CN(Cc1ccccc1F)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 25584294 ZQSHCLHMMPIUJX-NRFANRHFSA-N 482.581 3.910 0 40 JHAB COc1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)c1OC 29136811 CXZXWGODJACUOZ-UHFFFAOYSA-N 458.561 3.765 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4n3C(F)F)CC2)cc1 32853810 SJZODVRJKUTANL-INIZCTEOSA-N 464.538 3.898 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCN(c4ccccc4)CC3)nc2c1 33300626 BNGYGVJFFDRSLH-UHFFFAOYSA-N 454.530 3.558 0 40 JHAB COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCCn1ccnc1 33919908 RPMCZFSKWTVRNF-HKWRFOASSA-N 483.366 3.632 0 40 JHAB COc1cccc(-c2noc(Cn3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c4ccccc43)n2)c1 38487280 BZQADZPWSXIVSE-UHFFFAOYSA-N 454.486 3.876 0 40 JHAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCS(C)(=O)=O)c2c1C 40155575 SROXSUDVPLQJJK-UHFFFAOYSA-N 465.622 3.925 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(F)ccc4C)c3N)c(C)o2)cc1OC 49004434 HGCFLTDBKARCES-UHFFFAOYSA-N 466.473 3.589 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccc(OC)c(Cl)c1 51316579 MNEYLECINPSJFP-UHFFFAOYSA-N 485.953 3.900 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(F)cc5F)c(=O)n4ccn3n2)cc1 67290711 RVYBSPPLTYAWEH-UHFFFAOYSA-N 492.486 3.907 0 40 JHAB Cc1nn(-c2ccccn2)c(C)c1[C@H]1SCC(=O)Nc2c1c(O)nn2[C@H]1CCOC(C)(C)C1 96118172 UBFIHLMZCHZMTL-MGPUTAFESA-N 468.583 3.691 0 40 JHAB CC(C)(C)OC(=O)N1CCN(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1 98044195 LWNSUKWTIGDXFE-HSZRJFAPSA-N 495.576 3.531 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)c1 103964890 NWGYVSJYQAYEQX-HTAPYJJXSA-N 470.570 3.642 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 165887223 YMSOUEWUXKGPTQ-AWEZNQCLSA-N 463.303 3.740 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1 223253785 KSDBXLTWZAQZOZ-UHFFFAOYSA-N 470.498 3.937 0 40 JHAB O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223492946 ZRGPRSATSKSUIX-MUUNZHRXSA-N 489.591 3.587 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 223643430 HYSXMYYXNPPAGU-UHFFFAOYSA-N 483.428 3.708 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223770560 JRUUCVGQRUZELH-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB COCc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 223927019 ILAGAPAMLVWWGP-UHFFFAOYSA-N 470.547 3.928 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 224085855 DKPJYJPBOGSLFS-UHFFFAOYSA-N 450.988 3.553 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@@H](C)C(=O)NCC(C)C 224137763 PSFKDTWFIZEORN-QFIPXVFZSA-N 487.666 3.585 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224511426 ZTODCSCGVADDKI-QFIPXVFZSA-N 482.021 3.936 0 40 JHAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c1 224851904 ITHAUVIFXDALIA-UHFFFAOYSA-N 466.559 3.664 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)ccc21 225161313 IJZXXKKUGWBUGL-CQSZACIVSA-N 465.622 3.745 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1 225501268 CQOIJDNPDWMBFS-WDJPJFJCSA-N 461.591 3.673 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc21 225667417 PFMYIEUFIMHQAH-UHFFFAOYSA-N 463.559 3.717 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)ccc21 225699940 HNOSHUSLHSZKKH-UHFFFAOYSA-N 464.956 3.607 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)s1 225815279 VXDQDMUDKNHTSZ-UHFFFAOYSA-N 454.643 3.529 0 40 JHAB S=C(NC[C@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225908941 CQZGSSKPBUTXDQ-JOCHJYFZSA-N 495.697 3.649 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2cccc(Cl)c2)cc1 226029700 URSUUHCONDSANQ-UHFFFAOYSA-N 485.993 3.506 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2cnccn2)CC[C@@H]1Oc1ccc(F)cc1 257201451 AHTURKASFWZJAQ-RDPSFJRHSA-N 462.525 3.574 0 40 JHAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2)C1)N1CCOCC1 257211043 BXHZNKABVLDAOR-VWLOTQADSA-N 456.970 3.890 0 40 JHAB OCCOc1ccc(CN(CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1 257221822 DQRAUZUHWOVDDA-NRFANRHFSA-N 466.603 3.516 0 40 JHAB CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 257225605 FGZCEIHHLBOLEA-SANMLTNESA-N 451.542 3.708 0 40 JHAB Cc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5nccn5c4)C3)c2)nc(C)n1 257259287 KXQXZKRGWYSXHM-NRFANRHFSA-N 456.550 3.816 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc(F)cc1 408588936 CJZMSILOWCUNEZ-FRKPEAEDSA-N 493.285 3.543 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 408631042 ZHGFIFDRFJSWQO-UHFFFAOYSA-N 495.601 3.595 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408651428 AXZUDDQHVQUEQG-SALAOISXSA-N 494.547 3.677 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408655422 CYBQQKMWWPBIRT-KJSBAXDASA-N 494.931 3.846 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccccc1C(F)(F)F 408656586 FTSFZWRLOPJCKX-PBFVBANWSA-N 484.430 3.812 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408658437 KVWVMHDRRMCHFR-ZYNNUQKQSA-N 466.921 3.979 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408660569 AUSGHISQLIEQRR-UHFFFAOYSA-N 452.294 3.852 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)c(C)cc1Br 408661367 VODDMNYWSGCNPF-HNNXBMFYSA-N 451.361 3.729 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408667172 QKEIZIHCRXQJSY-STZQEDGTSA-N 460.530 3.942 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 408674639 AVQSXZBORHZAFD-UHFFFAOYSA-N 497.592 3.658 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408836300 PUKUHAPDNCGOKM-FCKOQQNDSA-N 492.597 3.514 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)cc1 409034991 IRIKMHCQSPSNNP-QFVBLGFASA-N 462.571 3.586 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)O 409243551 SKEFUGRMVDUDQW-RQZCQDPDSA-N 489.322 3.713 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OC(C)=O 409340949 COOATTKFNGXXQC-ODLFYWEKSA-N 454.504 3.912 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2ccccn2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367411 XMSISOHYQSSGAI-UHFFFAOYSA-N 451.592 3.823 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccc(Cl)cc2)no1 524732418 BEPQVNZISYTMDB-IQOKHDRSSA-N 466.925 3.549 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ncoc3C)CCO2)C1=O 643555783 FIGZPVMDKIXEBA-SANMLTNESA-N 469.582 3.628 0 40 JHAB O=C1NCCOCCOc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2Cc2cccc1c2 643572743 HGRDSKJQHBKTFO-UHFFFAOYSA-N 483.568 3.870 0 40 JHAB COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc1OC 727011 MJWMQAUZXOOLNK-LJQANCHMSA-N 492.395 3.906 0 40 JHAB O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334647 GAIRINJNOUTBCF-CQSZACIVSA-N 484.894 3.514 0 40 JHAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2C2CCCC2)cc1 1375795 NKRXDMDPMPZBDE-UHFFFAOYSA-N 472.549 3.869 0 40 JHAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 2296269 UDISVBOCENSWOP-UHFFFAOYSA-N 481.468 3.543 0 40 JHAB CCOC(=O)CN(C(=O)COc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 2361954 RADNLZVGDFXQEI-UHFFFAOYSA-N 480.753 3.806 0 40 JHAB CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 3289600 RNQQAJLWAZNWOT-UHFFFAOYSA-N 462.446 3.690 0 40 JHAB COc1cc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)cc(OC)c1OC 3406258 YDOZWFJLUVKGSF-UHFFFAOYSA-N 464.474 3.760 0 40 JHAB COc1ccc2nc(NC(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c3ccccc3)sc2c1 3663070 YEAFXHXAJREQTI-GOSISDBHSA-N 455.536 3.631 0 40 JHAB O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(F)c(Cl)c1 8597565 RDDSIHBVIPXGMX-QHCPKHFHSA-N 470.909 3.640 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)ccc21 8707414 NKPRMHSCIOKWFX-SFHVURJKSA-N 491.617 3.685 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)NCCCC(=O)O)c3c(-c4ccccc4)cc(=O)oc23)O1 8877234 NLIDLOXLLAQKBL-UHFFFAOYSA-N 465.502 3.923 0 40 JHAB biogenic Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 8926214 VSPBXAAGPOFWNS-UHFFFAOYSA-N 477.996 3.595 0 40 JHAB CC[C@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9095880 BPJJSQDCJFXNQQ-FQEVSTJZSA-N 465.579 3.766 0 40 JHAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)Nc2ccc(C(N)=O)cc2)cc1 9101841 LOBGFGMVPJJOTJ-KRWDZBQOSA-N 450.520 3.562 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1 9168006 OQUZAGYTVHGKRM-UHFFFAOYSA-N 459.568 3.853 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9222658 FPKLNWNVNOIRHZ-UHFFFAOYSA-N 486.981 3.979 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccccc3)[C@@H](c3ccco3)C2)cc1 9491173 ALNNLPQKUOLKSH-HXUWFJFHSA-N 460.519 3.734 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1 9492715 GKINQERDJPBXRP-SFHVURJKSA-N 473.595 3.625 0 40 JHAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCn2c(C)cc3ccccc32)c2ccccc21 9518842 IFOSRYLFXRYWBO-UHFFFAOYSA-N 458.562 3.772 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)c1 9533861 WYBJSVMPZDZIEP-AWEZNQCLSA-N 481.530 3.590 0 40 JHAB Cc1cc2nnc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2c2ccccc12 9561764 NLMDOZKVAHWBCG-UHFFFAOYSA-N 490.010 3.825 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1 9585915 COUSIBWIPYGAAC-UHFFFAOYSA-N 471.469 3.550 0 40 JHAB COc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nc3c(c2=O)SCC3)cc1OC 9603120 DAQPJNZTKWNNDK-UHFFFAOYSA-N 483.615 3.615 0 40 JHAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)N1CC(=O)Nc2ccccc21 9606662 LZBHSNUYENIDAX-OAHLLOKOSA-N 482.997 3.987 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1N/C=C1/C(=O)Nc2cc(Cl)ccc21 9634097 RTUNVFQEBDXXFZ-XDJHFCHBSA-N 491.013 3.612 0 40 JHAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739421 JDTIIROWUPGVFK-UHFFFAOYSA-N 490.006 3.798 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9740900 WHCBNSVKICXLCH-HXUWFJFHSA-N 469.968 3.825 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1C 9779290 HXGINWGIUAEGPF-UHFFFAOYSA-N 469.651 3.616 0 40 JHAB COc1cccc(N2CCN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)c1 9782649 MBHOYHOGNGKIOC-UHFFFAOYSA-N 466.588 3.544 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9792008 RPOYABIXQGIDLT-QGZVFWFLSA-N 465.506 3.563 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 9949487 OXTBEHBZOPHUKL-UHFFFAOYSA-N 494.646 3.523 0 40 JHAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c(C)c1 9972998 AGDLFIBUYQREAR-YADHBBJMSA-N 461.470 3.778 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Br)cc2)o1 10475641 RVAIWEJIDPJYQP-UHFFFAOYSA-N 462.325 3.940 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cn3)cc2)c1 10787128 PQVFMAFZVAVSMY-UHFFFAOYSA-N 469.881 3.557 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 12560252 CICJXJOCFRHCKR-QFIPXVFZSA-N 460.559 3.547 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)c(Cl)c1 12701531 ROURXDQXFVVIGU-AWEZNQCLSA-N 488.926 3.752 0 40 JHAB Cc1ccc(NC(=O)CN(C)Cc2ccccc2N2CCOCC2)cc1I 12784748 ALDWYYHYHXRLON-UHFFFAOYSA-N 479.362 3.507 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H](C)Oc3ccc(Br)cc3)CC2)c1C 12978937 CCQJBFLZXQYPES-GOSISDBHSA-N 474.399 3.616 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)cc1 13038254 MMOAUYCVZQKCRI-DEOSSOPVSA-N 485.993 3.873 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c3c(nc4ccccc24)CCCCC3)NC(=O)N[C@H]1CC 13039487 JHOYZBMOIWQCAQ-KRWDZBQOSA-N 451.523 3.569 0 40 JHAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)c2Cl)cc1 13076172 VBMDAWOVIYADBF-CSKARUKUSA-N 479.920 3.972 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cs1 13115091 YOCNDVPIQUBPDW-NRFANRHFSA-N 476.558 3.911 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1cccnc1 13150819 KNCMIEVXVJDTSZ-DEOSSOPVSA-N 460.534 3.546 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 13501454 WNCNNZZBFNXVBE-GBXCKJPGSA-N 484.572 3.603 0 40 JHAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3cccc(C)c3C)CC2)c(OC)c1 13504010 PKWGVLYKULHJKW-XMMPIXPASA-N 464.614 3.974 0 40 JHAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 13668615 HOYPZICMGKCAJF-UHFFFAOYSA-N 467.994 3.667 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N(C)[C@H](C(=O)NC)c1ccc(Cl)cc1 14084646 OCKBLERXKCPQTC-KRWDZBQOSA-N 475.792 3.609 0 40 JHAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)N1CCN(C(=O)c2ccncc2)CC1 14124703 UCNFNTJNKKHIDZ-WZONZLPQSA-N 491.979 3.852 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1 15132769 XUVFTBOQJBFBCI-AWEZNQCLSA-N 452.960 3.633 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502061 AEWXBBCFNNIHHG-YGWSKSRPSA-N 466.509 3.580 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 19856325 LQUCORFETDBXDK-UHFFFAOYSA-N 451.548 3.660 0 40 JHAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)ccc1Br 19857269 NKNLIJHYLWNRFZ-KRWDZBQOSA-N 451.386 3.938 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)cc1 20358762 GTULRXCYABIVQD-KIHHCIJBSA-N 452.466 3.881 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)c(OC)cc2OC)n2c1nc1ccccc12 20675390 QCHKZBPVXSFHHQ-PKTZIBPZSA-N 481.549 3.978 0 40 JHAB CCCCn1c(SCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N(CC)CC)ccc21 20853380 IXNDUQJCNSZLOH-UHFFFAOYSA-N 480.578 3.638 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3cccnc3)CC2)cc1 21578446 TVSBCEHEPQYOFY-UHFFFAOYSA-N 470.982 3.807 0 40 JHAB COc1ccc(CN(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)C2CC2)cc1 22802880 KTDGMGWRUNEPOI-UHFFFAOYSA-N 450.608 3.614 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCc4noc(-c5ccsc5)n4)cc3C2=O)cc1 22893919 QHNFHYYVDCKYNE-UHFFFAOYSA-N 488.481 3.914 0 40 JHAB NC(=O)N[C@@H](CC(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F)c1ccccc1Cl 23297349 UTJOACJKJMGDLJ-KRWDZBQOSA-N 471.863 3.574 0 40 JHAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(Cc2nc3ccccc3s2)CC1 23967943 DBKIXVSASTXVJY-UHFFFAOYSA-N 451.527 3.762 0 40 JHAB COc1ccccc1CN(Cc1cccs1)C(=O)CN(C)S(=O)(=O)c1cccs1 24073211 CERJPNJDNCWEQS-UHFFFAOYSA-N 450.607 3.668 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 24720216 MLTMANVDBJFVFP-UHFFFAOYSA-N 495.576 3.795 0 40 JHAB O=C(Nc1ccc(F)cc1)c1ccccc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1 24760651 KEVSGSVSDVVGCW-UHFFFAOYSA-N 466.538 3.536 0 40 JHAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 32765315 IFYSEBCWBOKDOP-GOSISDBHSA-N 482.997 3.735 0 40 JHAB COc1ccc(F)cc1CN1CCN(C(=O)c2cc(OC)c(Br)c(OC)c2)CC1 32781098 SGYWPFWXXJGRKH-UHFFFAOYSA-N 467.335 3.572 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c1C 32784233 GABOQKKZPCCPKV-UHFFFAOYSA-N 465.575 3.595 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4n3C(F)F)CC2)cc1 32853809 SLHFCAZKJCZFHK-OAHLLOKOSA-N 450.511 3.508 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)cc1Cl 33602234 XCNHCGKPKYYLDC-OCKHKDLRSA-N 490.921 3.958 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 35078766 ZRZFAGXTUZAXJU-UHFFFAOYSA-N 468.531 3.908 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c(C)c1 35266940 QHUXZOZHFDXJKV-LLMJNHHCSA-N 478.655 3.577 0 40 JHAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CC1)Nc1ccc(F)cc1 35955662 IDXUXMIAJDSLGG-UHFFFAOYSA-N 470.932 3.850 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)cc1 48345489 OLEYVDPKTZMUAJ-OXQOHEQNSA-N 456.568 3.941 0 40 JHAB COc1cccc(CNC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)c1 67289122 NRLLSDRVEMXCQU-UHFFFAOYSA-N 495.333 3.653 0 40 JHAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCOc3ccccc3OC)c3ccccc32)c(OC)c1 68713401 CMZUOGUMCIMTRC-HHHXNRCGSA-N 477.513 3.599 0 40 JHAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2CO)cc1)c1ccc(F)c(Cl)c1 72321253 SSRBJWZHBYEUFC-FYYLOGMGSA-N 469.900 3.587 0 40 JHAB biogenic,in-vitro COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102765059 NSOLINBOXUOZHN-ZFGGDYGUSA-N 478.476 3.903 0 40 JHAB CC[C@@H]1CCCCN1CCCNC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 223338097 KAONOTUQKODRJB-LJQANCHMSA-N 458.068 3.965 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Br)c(C)c3)s2)c1 224016560 WPTZJDVFDUXHRT-UHFFFAOYSA-N 467.370 3.971 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224148897 WCRVJWIZJSORFS-VWLOTQADSA-N 499.677 3.954 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 224234428 CRRLXAKSOZOXGG-SFHVURJKSA-N 483.996 3.906 0 40 JHAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(OC)c(C)c1 224557507 DQLFUOCVGJFHTD-HXUWFJFHSA-N 466.987 3.559 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(Cl)cc3Cl)s2)c1 225016681 QXVBJWCQQIHNBL-UHFFFAOYSA-N 457.364 3.884 0 40 JHAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225066227 NEFLVPROTYFZJY-JOCHJYFZSA-N 487.666 3.527 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225173282 VGLQXFXMCRHRCR-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225263132 MFEOTKIBDRAKKL-FQEVSTJZSA-N 498.020 3.579 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)s2)cc1 225658515 NPWAZRAVMBOLSG-GFCCVEGCSA-N 496.998 3.669 0 40 JHAB CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H]2C(=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1 248003961 FOXBAFUITBYEIA-MZURWIMNSA-N 455.576 3.843 0 40 JHAB Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCc1ccccc1)CC(=O)O 257205377 AYSZKRFGSVDOGS-UHFFFAOYSA-N 482.581 3.669 0 40 JHAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1 257231929 GITOOSXTOPACCW-QHCPKHFHSA-N 459.590 3.780 0 40 JHAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 257263034 LOCNOIGAWQZXNZ-KLJDGLGGSA-N 487.556 3.609 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC(C)(C)C 260900501 DQQOFXPVMKDTOJ-OAQYLSRUSA-N 487.666 3.728 0 40 JHAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)NCc4ccccc4)cc3)C2)cc1 408575709 FLWPIFIXHAQNLD-XMMPIXPASA-N 485.584 3.614 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1S(=O)(=O)Nc1ccccc1 408613947 ZBYGWDQJTHRKNH-NRFANRHFSA-N 493.585 3.957 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1 408664760 KAXGIVNIGBHTPE-UHFFFAOYSA-N 486.521 3.561 0 40 JHAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408672474 ZHSUGONLBXVQOT-IBJHRWFWSA-N 467.349 3.531 0 40 JHAB COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2 408927704 XECNMPDDCCHUFY-YJADQXIJSA-N 494.638 3.917 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1OC(C)C 409020604 QYVQKYSELVBIBP-CJLVFECKSA-N 495.601 3.868 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2cccc(C)c2)cc1 409064218 OKQLPFSASRPKHW-UHFFFAOYSA-N 491.657 3.839 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc2ccccc2c1 409211725 JYLSXDVDNWGJDB-UHFFFAOYSA-N 459.575 3.984 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC[C@@H](NC(=O)Nc4ccc(F)cc4)C3)cc2)cc1 523205105 MBLAHHUZHWTYHG-JOCHJYFZSA-N 496.564 3.971 0 40 JHAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2cc(F)ccc2F)CCO1)N1CCOCC1 585271300 FVIDWOINVIVLFP-DEOSSOPVSA-N 480.939 3.517 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cscn3)CCO2)ccc1Cl 585283900 FOWKLTBRUIGJJM-HSZRJFAPSA-N 478.014 3.798 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 692044 NREURADLDGJMCO-IBGZPJMESA-N 457.596 3.797 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 887410 JIXONCBWSSLLQG-QFIPXVFZSA-N 478.597 3.540 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1 1364155 JYBATFPJAXOONJ-INIZCTEOSA-N 453.495 3.791 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1 1367871 WLZMWKBRHHCVOT-UHFFFAOYSA-N 450.626 3.754 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)cc1 1376205 YZRSOSCLBJJZFJ-SANMLTNESA-N 480.528 3.819 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2115521 KPBNLWRXQVBBEI-DMZKTXOQSA-N 498.576 3.728 0 40 JHAB biogenic O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccco1 2459569 HJWZXYPOXCDBGC-UHFFFAOYSA-N 478.393 3.645 0 40 JHAB aggregator O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)NCc1ccc(Cl)cc1 2618797 FWSOKXCSMZVPRA-JOCHJYFZSA-N 450.922 3.541 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)cc1 2693286 FTJBWOWFQYMYCV-UHFFFAOYSA-N 479.967 3.798 0 40 JHAB Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2c1 3164871 MVQOAMYUQZABRM-HZPDHXFCSA-N 459.593 3.963 0 40 JHAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)n1 3256867 JTVSDYQIEJGLQB-UHFFFAOYSA-N 451.508 3.839 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1 3266996 IFFVIEWKMIEWOF-UHFFFAOYSA-N 479.580 3.606 0 40 JHAB COC(=O)Cn1c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc2n(Cc2ccccc2)c1=O 3357075 WKMCIIWJTRSDSM-UHFFFAOYSA-N 483.446 3.774 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1 3455326 CXJWPMBRQXYWKE-HNNXBMFYSA-N 488.610 3.631 0 40 JHAB CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(F)cc2)C1 4237234 QJBMIXMUVDUPOA-AZUAARDMSA-N 481.593 3.524 0 40 JHAB biogenic,in-vitro COC(=O)[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(C)C 5062895 SBLPZHPLTZEJGD-LEWJYISDSA-N 458.580 3.529 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 5223574 HZBDQCMDLLYLGQ-UHFFFAOYSA-N 455.580 3.740 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCCCC2)cc1 6301935 BZWQCTRAYMECQU-XMMPIXPASA-N 458.566 3.764 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC[C@H]3C)nnc12 8746886 LPPYISLZNNRLFD-QGZVFWFLSA-N 477.590 3.594 0 40 JHAB O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 8751634 PKZBGPSHEKGVLB-RBUKOAKNSA-N 485.631 3.773 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 8918751 MDJXFUOSXOQATN-UHFFFAOYSA-N 486.521 3.845 0 40 JHAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCn3c2nc2ccccc23)cc1 8974788 WDBXDACBJVKWSH-QHCPKHFHSA-N 453.546 3.802 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)NC[C@@H]4COc5ccccc5O4)c(=O)c23)cc1 8988218 DEXZECRSYBDQDL-GOSISDBHSA-N 461.543 3.780 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cccc4ccccc34)c2)C[C@@H](C)O1 9138646 OBHBQSNTNMMAGK-QZTJIDSGSA-N 467.543 3.677 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 9202742 DJQRZELZQIXADH-UHFFFAOYSA-N 495.649 3.550 0 40 JHAB CCCCn1c(CCC(=O)Nc2ccc(OC)nc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9336209 UQALJISLJXWZHZ-UHFFFAOYSA-N 485.610 3.596 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@@H](c2nnc3ccccn23)C1 9385821 ZOYIUADEGGVRFV-OAQYLSRUSA-N 487.585 3.501 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)nnc2N2CCCC2)cc1 9471184 UYRPYCBJZCLLQR-SFHVURJKSA-N 479.606 3.917 0 40 JHAB CC(=O)N1CCN(C(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccccc23)CC1 9509326 BRBYSNDKRBOANV-UHFFFAOYSA-N 485.407 3.842 0 40 JHAB CCOc1ccccc1C(=O)NCCc1csc2nc(-c3ccc(OC)c(OC)c3)nn12 9568915 JECGNLWVNSPITJ-UHFFFAOYSA-N 452.536 3.846 0 40 JHAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1nnc(-c2ccc(Br)cc2)o1 9576046 MUDIKTZAFMNQSY-LJQANCHMSA-N 459.325 3.844 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)c(Cl)c2)n1C 9699093 CTDSVBRBEHHXIV-GUYCJALGSA-N 484.453 3.881 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)n2)c1 9729345 YUVPVZJNMQONTL-UHFFFAOYSA-N 461.565 3.540 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3cccs3)n2C2CC2)c1)N1CCOCC1 9813223 OLSBJQAYCOUAOR-UHFFFAOYSA-N 462.622 3.655 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9974320 PXXSLYUAAJSUNW-FCHUYYIVSA-N 479.460 3.917 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C 10041335 IGWVKUDCNILFML-ACCUITESSA-N 495.605 3.684 0 40 JHAB Cc1cccc(N(Cc2ccc(C(=O)NCCCN3CCCCCC3)cc2)S(C)(=O)=O)c1 10111288 QOXFKPWEALRJHM-UHFFFAOYSA-N 457.640 3.957 0 40 JHAB Cc1ccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc2c1C 10218427 ZMZUKRQUIBPSDS-UHFFFAOYSA-N 457.621 3.816 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)nnc12 10266776 AYCGIOKWGNIZHJ-AOIWGVFYSA-N 498.653 3.977 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 10358836 QZJPCZRCIOWHCA-UHFFFAOYSA-N 495.601 3.590 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cccc(Br)c2)cc1 10450053 QMUGKDMIVFSPOX-UHFFFAOYSA-N 494.455 3.555 0 40 JHAB O=C(CSc1nnc(SCC(=O)NCc2ccc(F)cc2)s1)NCc1ccc(F)cc1 10798085 MPHYJSNOEIQMJQ-UHFFFAOYSA-N 480.587 3.633 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 11172749 JXIAWENZLNWIQE-SFHVURJKSA-N 488.606 3.525 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)n(C)c12 11853059 SPQCALFNMHDHBX-OCOZRVBESA-N 479.583 3.741 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(Cl)cc4)ccc3=O)cc2)C1 11914235 HLJDBCPMLJOHHJ-INIZCTEOSA-N 486.981 3.559 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccco2)c(C)c1 12479942 BRJUVLUBHWMMAB-FQEVSTJZSA-N 483.594 3.584 0 40 JHAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccnn3Cc3cccc(Cl)c3)CC2)c(F)c1 12556137 ZYJYXBPBKBDGST-UHFFFAOYSA-N 469.948 3.687 0 40 JHAB O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12568297 WLWYXFRLXKQXBN-NRFANRHFSA-N 459.571 3.753 0 40 JHAB O=C(CCc1ccc(-c2ccccc2F)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12676086 HVJSQTLKXMPOKN-UHFFFAOYSA-N 458.511 3.678 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1F 12709987 ZDJFFHHSMZPBKE-UHFFFAOYSA-N 468.529 3.814 0 40 JHAB CCOC(=O)C1=C(CN(Cc2cccs2)C[C@@H]2CCCO2)NC(=O)N[C@@H]1c1ccccc1 12776577 FXELADFTKFVIHT-PGRDOPGGSA-N 455.580 3.600 0 40 JHAB CC(C)c1ccc(-n2nnn(CN(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)c2=S)cc1 12813133 CPUIXFBFTJZLEY-GOSISDBHSA-N 463.654 3.630 0 40 JHAB C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1Br 12857161 WREDZRNJGAQPMM-SCLBCKFNSA-N 455.349 3.619 0 40 JHAB Cc1nn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 12888686 QXMVBXNXFNIWNU-UHFFFAOYSA-N 459.399 3.866 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 13007354 FJVDOPUOKQBUIQ-INIZCTEOSA-N 456.486 3.935 0 40 JHAB O=C(OCn1nnc2ccccc2c1=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 13076181 BKXNTUBQKNXMSH-UHFFFAOYSA-N 492.417 3.873 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1Cl 13100351 MLOWYYMXGMODIO-JTQLQIEISA-N 495.768 3.504 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13498556 WUCUATGLCKIHOX-XMMPIXPASA-N 480.613 3.918 0 40 JHAB Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C 15269356 BSGCBNNVOYMWOP-UHFFFAOYSA-N 468.560 3.599 0 40 JHAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(CCc3ccncc3)C2=S)cc1 15321325 GCUJXYIMHWSLNN-JOCHJYFZSA-N 460.559 3.664 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCC3)CC2)cc1 16014230 WPFMVMUALKBRTM-UHFFFAOYSA-N 469.607 3.661 0 40 JHAB CC(=O)c1ccc(-c2ccc(/C=c3\sc4nc([C@@H]5COc6ccccc6O5)nn4c3=O)o2)cc1 16742006 HGRMYGCZCFIVNI-QPLWNTGLSA-N 471.494 3.674 0 40 JHAB Cc1cc(O)c([C@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1cccnc1 16993856 LIMIFQPSCGPPQK-MHZLTWQESA-N 467.573 3.612 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)cc2C)c(O)n1 17026014 XARKDHZQELNPIZ-UHFFFAOYSA-N 473.576 3.680 0 40 JHAB O=C(N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 17908822 YOZUECHXMIMBBO-UHFFFAOYSA-N 472.529 3.635 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19220797 OVMGBYGGBPLWQL-RUZDIDTESA-N 469.593 3.850 0 40 JHAB CCN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc(OC)c(C)c1 19929723 JLUNSDMECNQWQB-UHFFFAOYSA-N 459.337 3.555 0 40 JHAB CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930144 XNYKGRFDLOXFDE-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB CCOc1cccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 20049103 DJYRWIHVBBCEOB-XMMPIXPASA-N 466.559 3.666 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20104936 RZTGLZLBUUDGDN-UHFFFAOYSA-N 475.998 3.647 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)ccc1Cl 20193805 CQSZWMRGZCVSOL-UHFFFAOYSA-N 498.005 3.613 0 40 JHAB CC(C)(C)c1cc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)n(-c2ccccc2)n1 22919414 MDZCZQHDAGHRIF-UHFFFAOYSA-N 461.610 3.805 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 24843393 VJLAMSPHMJAESO-VWLOTQADSA-N 495.601 3.816 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1OC 25998395 UKPOJZIBXSJKEK-CVDCTZTESA-N 470.610 3.958 0 40 JHAB O=c1c(/C=c2\sc3nc4ccccc4n3c2=O)c(Oc2ccc(Cl)cc2)nc2ccccn12 26842272 XCXBHVLVVKJBQJ-UYRXBGFRSA-N 472.913 3.911 0 40 JHAB COc1cccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3CCN3CCOCC3)o2)c1 28227292 NIWALMOJSPKJRV-UHFFFAOYSA-N 476.533 3.801 0 40 JHAB O[C@@H](COCc1ccc2c(c1)OCO2)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 32751013 IQNOEMKVJNLYOE-AWEZNQCLSA-N 452.435 3.737 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@H]1CC(=O)N(c2ccccc2Br)C1 32795702 MIXFURMCKJDBGE-IBGZPJMESA-N 456.384 3.714 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O 32814412 JLTSNJPHQRQNON-UHFFFAOYSA-N 497.554 3.583 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2cccc(F)c2)c1 32974119 KDIUQJIOIGFJLF-PNHLSOANSA-N 497.504 3.636 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nn12 35074533 XQUNADZXYWTPFC-UHFFFAOYSA-N 482.591 3.868 0 40 JHAB CCn1ncc(CN2CCN(C(=O)c3cc(-c4ccc(OC)cc4)nc4onc(C)c34)CC2)c1C 36613670 OLSXFFUOQOHFPP-UHFFFAOYSA-N 474.565 3.690 0 40 JHAB CCOc1ccc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)cc1OC 40057809 AIRPXHOCFCFDJJ-FNORWQNLSA-N 454.552 3.563 0 40 JHAB O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccc2Cl)CC1 41252183 SUHJLGWCGANMCB-UHFFFAOYSA-N 457.361 3.956 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 44949266 FEHKQPBDJMIYQD-IBGZPJMESA-N 488.069 3.792 0 40 JHAB CN(C)[C@H](CNS(=O)(=O)c1cc(Br)ccc1Br)Cc1ccccc1 48287752 LRYCBIZNQVCYCE-HNNXBMFYSA-N 476.234 3.663 0 40 JHAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccccc3Cl)c2=O)cc1 49421559 DEURDDVTQFQSQQ-UHFFFAOYSA-N 458.967 3.576 0 40 JHAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3Br)C2=O)C2CC2)cc1 62628370 YZECHEKTGZVSHI-REWPJTCUSA-N 488.357 3.931 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)c(N(Cc3ccccc3C)C(C)=O)nc3ccccc32)c1 64791298 ICLHSBMFAROARI-UHFFFAOYSA-N 470.529 3.905 0 40 JHAB Cc1cc(NC(=O)Cn2c(=O)c3nnc(C(C)C)n3c3ccccc32)ccc1Br 64871725 WTROVXOENSCDBE-UHFFFAOYSA-N 454.328 3.877 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205145 GBEGQPRZNNWVLO-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1 67673511 LVFFHKUHCGOJGW-OAHLLOKOSA-N 483.977 3.812 0 40 JHAB COc1ccc(NC(=O)Cc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 72064047 LGWPDMKWPIRMEM-UHFFFAOYSA-N 467.385 3.814 0 40 JHAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)CC1 108283186 XFVCIOXONTWJBN-UHFFFAOYSA-N 495.601 3.532 0 40 JHAB CCCOc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 223369077 MYKHKDBZTPOPBO-UHFFFAOYSA-N 488.650 3.950 0 40 JHAB CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223528999 UBFXWRXWNWMYOG-AREMUKBSSA-N 462.546 3.771 0 40 JHAB O=C(NCCOc1cccc2ccccc12)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 223559987 OWGBHNJRBMXOLO-UHFFFAOYSA-N 452.576 3.964 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 223871303 ORUOIPQJBHIBPR-UHFFFAOYSA-N 481.785 3.617 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224788735 DJFHVXGAWAWYNC-GOSISDBHSA-N 494.057 3.612 0 40 JHAB COc1cccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 226059123 HWAGRLJRANVWBH-UHFFFAOYSA-N 454.548 3.871 0 40 JHAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CC(=O)O)Cc2cc(F)cc(F)c2)cc1 257240217 HSPLKJJBIUNQCY-DEOSSOPVSA-N 478.495 3.954 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3F)C2)cc1Cl 260734095 FYWKROCHEIXHLJ-KRWDZBQOSA-N 468.978 3.937 0 40 JHAB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC(=O)c3ccc(F)cc3)cc21 408536441 WMUDBLVGBHEMPV-UHFFFAOYSA-N 459.525 3.595 0 40 JHAB COc1cccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)n(NC(=O)C(=O)NC(C)C)c12 408610390 TYSQLACWBUPRDQ-UHFFFAOYSA-N 463.321 3.804 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)N1CCN(c2ccccc2)CC1 408610717 VKJXCEBKIOLOJA-UHFFFAOYSA-N 485.993 3.868 0 40 JHAB Cc1cc(C)cc(N([C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 408621076 OANNWTMGKTVHPA-GOSISDBHSA-N 483.556 3.826 0 40 JHAB COc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccccc3I)n[nH]2)c1 408636435 QBURSEPIEKDHHH-UHFFFAOYSA-N 496.330 3.824 0 40 JHAB O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 409023353 ROZYARXCCXNZTH-UHFFFAOYSA-N 469.585 3.932 0 40 JHAB CC(=O)N1CC(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)C1 643579242 XUFFMPVHKPIKPX-UHFFFAOYSA-N 469.670 3.837 0 40 JHAB O=C(C[C@@H]1OC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)CC[C@@H]12)N1CCC2(CCOC2)CC1 1565551168 AVWFSRVLYZYPQF-FCEUIQTBSA-N 466.544 3.962 0 40 JHAB COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O 1772587727 RXCVUHMIWHRLDF-HXUWFJFHSA-N 467.349 3.943 0 40 JHAB Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 837190 MXUOSUMPVMRHGA-ATEVHTGXSA-N 465.505 3.613 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3)cc2c1 880026 SOPAZJLTZLALCI-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 983441 MCPGEJNRLUVAOM-UHFFFAOYSA-N 472.950 3.623 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1C 1224727 BRPQJTGNUPAYGX-QBFCQJJASA-N 470.577 3.851 0 40 JHAB COc1ccc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373495 LBCRCHATCSVBQE-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 2636646 WBMXLUNUPREQHW-UHFFFAOYSA-N 485.901 3.521 0 40 JHAB COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 3194724 PLFBEOJMFVCADF-UHFFFAOYSA-N 476.485 3.622 0 40 JHAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1nc2ccccc2s1 3220255 BLAAYCCDZNCGRW-UHFFFAOYSA-N 489.556 3.660 0 40 JHAB O=C1C[C@@H](N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 3302841 PILJCODXQIMIBL-GOSISDBHSA-N 453.848 3.519 0 40 JHAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCC(Cc5ccccc5)CC4)ccc3c2=O)cc1 4791511 FPNGSUIBKPWIFN-UHFFFAOYSA-N 483.568 3.842 0 40 JHAB CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O 6134937 BEEXNHKSFKFVRZ-XZOQPEGZSA-N 483.609 3.718 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccccc2)c2ccccc21)NCc1ccccc1Cl 8594987 GLLONFBWJPRMCV-RUZDIDTESA-N 477.973 3.936 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(NC(C)=O)c3)cs2)c1 8850291 HRYBJFNXQIXPBH-UHFFFAOYSA-N 497.602 3.972 0 40 JHAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)n1 8869053 PAHCNMMIHVZLRF-UHFFFAOYSA-N 470.001 3.628 0 40 JHAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCN(c2ccccc2F)CC1 9089660 FYLALNDCNJRWTI-UHFFFAOYSA-N 498.555 3.652 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1 9096875 FRZWUSWRAPHSPM-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1cnn(-c2ccccc2)c1 9217878 UVATYUZBQLEOIF-UHFFFAOYSA-N 455.444 3.542 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 9329244 DMLVKOIBVNEJTN-FQEVSTJZSA-N 457.530 3.659 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccccc4Br)CC3)CC2=O)cc1 9426616 LHUICHFCKACANW-GOSISDBHSA-N 484.394 3.988 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 9487426 YHRJDEUBXALXSH-INIZCTEOSA-N 493.618 3.570 0 40 JHAB O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc(I)cc1 9490105 UDBRCPJBJIGYPB-UHFFFAOYSA-N 465.316 3.580 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)N1CCc2ccccc21 9562680 POOOOGKFSGUEEX-INIZCTEOSA-N 468.506 3.761 0 40 JHAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9594138 USDADBSVDBJMKS-UHFFFAOYSA-N 471.608 3.767 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccccc2OC)cc1 9632129 DIMPSYHOTQBRJW-UHFFFAOYSA-N 489.557 3.781 0 40 JHAB COc1ccc(Cl)cc1-n1c(SCc2nc(N)nc(N)n2)nnc1-c1cccc(Cl)c1 9645860 LWLSKUAXXXTKEC-UHFFFAOYSA-N 475.365 3.891 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)o2)c1 9730394 VLLKRDPVFWVAJJ-UHFFFAOYSA-N 488.591 3.701 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3cc(-c4ccco4)on3)C2=O)cc1 9789147 IOLMODMTHZRIJF-UHFFFAOYSA-N 459.458 3.947 0 40 JHAB Cc1[nH]c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc1Cc1ccccc1 9861594 FUZFNCQPNSOALJ-HXUWFJFHSA-N 455.605 3.621 0 40 JHAB COc1cc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc(OC)c1OC 9937333 QWKOFCGWRUFQEV-UHFFFAOYSA-N 452.894 3.880 0 40 JHAB Cc1ccccc1OCc1nnc(S[C@@H](C)C(=O)NC[C@H]2CCCO2)n1-c1ccccc1 10037136 VAXOXCYIVHZASE-AZUAARDMSA-N 452.580 3.931 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)c1ccc2c(c1)-c1ccccc1C2 11338108 VAVYIVATEQQFEH-NRFANRHFSA-N 476.602 3.840 0 40 JHAB COc1cc(C2(CNC(=O)CN3C(=O)c4ccccc4C3=O)CCCC2)ccc1OC(F)F 12019130 ZRKVHNRYNQCFMN-UHFFFAOYSA-N 458.461 3.521 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)ncc(C(=O)Nc2ccccc2)c1=O 12236779 UGYVJRSLAIJHAG-UHFFFAOYSA-N 473.352 3.526 0 40 JHAB CCCC[C@@]1(C(=O)OC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498231 YFKMWPLFZUWMLH-IMIIHFCZSA-N 466.509 3.580 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccnn1C(C)C 12536144 XLUIJLCXHJBVKH-UHFFFAOYSA-N 474.514 3.508 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)CC2 12765910 VKBNAHSNVRQAIC-HHHXNRCGSA-N 473.573 3.992 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC[C@H](c1ccco1)N1CCCC1 12814972 LDUDVCDOVSBARD-MRXNPFEDSA-N 454.577 3.733 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)NCC(C)C)cc2)C(=O)[C@]31C 12866134 JIPSRFWODZANID-SANMLTNESA-N 460.534 3.802 0 40 JHAB biogenic CN(CC(=O)Nc1cccc(F)c1)C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12911568 MHMRQJUGGUIPIV-INIZCTEOSA-N 455.433 3.745 0 40 JHAB O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12994946 TVVPCDUBKBWVIX-UHFFFAOYSA-N 463.397 3.977 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506809 YYOZAMMULBDZEY-RUZDIDTESA-N 459.546 3.838 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508895 XLIRKXSHYUVFJW-HHHXNRCGSA-N 485.588 3.894 0 40 JHAB CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCN(CCc2ccncc2)CC1 13735343 DZLDQINXDKSRDL-NDEPHWFRSA-N 484.644 3.741 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 14022235 XATYIXKBLZKTOF-UHFFFAOYSA-N 463.559 3.618 0 40 JHAB O=C(Nc1cc(F)ccc1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106063 UGSPIBOBOKHSJZ-GFCCVEGCSA-N 459.312 3.767 0 40 JHAB O=C(NCCCCOc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14120255 OTTPUUFTHXXZAS-KRWDZBQOSA-N 468.978 3.855 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)n2)cc1 14245497 PAPJPXBSUUCRHO-UHFFFAOYSA-N 468.604 3.999 0 40 JHAB COc1cc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3F)c3ccccc32)cc(OC)c1OC 15084619 SZXWRYPPYMYYHP-SANMLTNESA-N 465.477 3.859 0 40 JHAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccncc3)C2=S)cc1 15321340 XAAAORLMYVCJIP-JOCHJYFZSA-N 478.549 3.803 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)c(S(N)(=O)=O)c3)c3c(c2=O)CCCC3)c(C)c1 15860634 UZNRGXMAXSPPAF-GOSISDBHSA-N 494.617 3.561 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16011456 MXKFEDHXEOFVAP-YBJWPOLQSA-N 472.372 3.878 0 40 JHAB COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)NC2CCCCC2)cc(OC)c1OC 16032813 UCELZEBVLHNMIP-OCDQVXHZSA-N 460.615 3.829 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1 19604237 OZTVTXQLRNLYMF-UHFFFAOYSA-N 492.598 3.555 0 40 JHAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C3=O 19861555 BLFKFRVVBXXCJU-QHCPKHFHSA-N 450.510 3.816 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 20018105 MGGDCFKCHKEFMA-HNNXBMFYSA-N 466.987 3.635 0 40 JHAB O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20036869 PAAJKNYOHZBTLG-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@H](c1ccccc1)c1ccccc1C)c1ccc2c(c1)OCCO2 20483940 XSQNFZWHTAVQFY-AREMUKBSSA-N 480.586 3.828 0 40 JHAB Cc1cccc2nc(C(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cn12 21471672 VRGYNJNTNGLOLD-OAHLLOKOSA-N 476.455 3.682 0 40 JHAB O=C(c1ccc2c(O)nc3c(-c4ccccc4)nnn3c2c1)N1CCN(c2ccc(F)cc2)CC1 21867059 GKOJPVJHBVNMNN-UHFFFAOYSA-N 468.492 3.752 0 40 JHAB COc1cc(CN[C@@H](C)[C@@H](O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 22108409 BEGYHYMLVWORMA-AFMDSPMNSA-N 459.550 3.770 0 40 JHAB CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O 22144044 OSCBSJVVYJYWRW-UHFFFAOYSA-N 458.971 3.649 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1 22247646 UKIBDXZIWCMZQG-DEOSSOPVSA-N 452.576 3.634 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)c1C 22791239 ZULVAMVOZMSBFA-HHHXNRCGSA-N 476.646 3.827 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)cc1 22851722 PFWAYYSETBVEKO-DEOSSOPVSA-N 497.592 3.705 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 23108696 CTLSBRLJHJBWBR-UHFFFAOYSA-N 469.589 3.986 0 40 JHAB C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)o1 24750978 UKYCNFDFYIMOHY-KSSFIOAISA-N 480.546 3.646 0 40 JHAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 26112088 IULGWIZCFGWNSI-UHFFFAOYSA-N 493.629 3.541 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc32)cc1 30752272 TYGTUTGHFMQRGJ-UHFFFAOYSA-N 477.586 3.523 0 40 JHAB O=C(Cc1csc(-c2ccco2)n1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 32371563 FYSSUKHZRCKSOX-UHFFFAOYSA-N 469.954 3.993 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CSc2nccn2-c2ccc(C(C)C)cc2)ccc1C 32524468 HRZJVVHYPSZOBB-UHFFFAOYSA-N 458.609 3.943 0 40 JHAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)[C@H](c1ccccc1)N1CCOCC1 32745168 JGRXNXINYASTJS-HTAPYJJXSA-N 486.041 3.806 0 40 JHAB COc1cc(S(=O)(=O)N(Cc2ccccc2F)[C@@H]2CCCC[C@H]2C)ccc1-n1cnnn1 33936840 YTQNIDJRLVZHBD-OXQOHEQNSA-N 459.547 3.580 0 40 JHAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1 35380254 MOPJQXGDXJWFMS-OAHLLOKOSA-N 486.644 3.781 0 40 JHAB COc1ccc(NC(=O)CSc2cc(N3CCN(c4ccccc4F)CC3)ncn2)cc1 38532171 WBGPCIXKGCSZDS-UHFFFAOYSA-N 453.543 3.682 0 40 JHAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 40011891 MHAFYYOERXHWCO-IRXDYDNUSA-N 476.624 3.746 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399407 PCBWNMLMVIJNIS-CQSZACIVSA-N 453.886 3.548 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccccc3Cl)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41024790 DHNHGUVNMKANOP-INIZCTEOSA-N 475.954 3.589 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 44802859 HNPUBENPEDDHEZ-UHFFFAOYSA-N 489.947 3.637 0 40 JHAB Cc1ccc(C)c(Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1 45896511 OJWNMHOBYFBRJI-UHFFFAOYSA-N 459.546 3.908 0 40 JHAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4cccc(C)c4C)c3N)c(C)o2)cc(OC)c1OC 49004445 UBSAVNZLQRNREX-UHFFFAOYSA-N 492.536 3.767 0 40 JHAB CC(C)[C@H](NCC(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccc2c(c1)OCCCO2 57303691 WQXDVRPPRKLXGI-QFIPXVFZSA-N 457.596 3.813 0 40 JHAB O=C(C1CN(c2nc3c(F)cccc3s2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 62023155 UMCHUHDITUHVII-UHFFFAOYSA-N 465.476 3.634 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCS(=O)(=O)Nc1ccccc1)CC2 62602540 DGUJYVJAYWWBJK-VWLOTQADSA-N 495.601 3.803 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n3nc(-c4cccc(F)c4)nc3c3ccccc32)cc1OC 64977882 VYPFYRJFMMVIDO-UHFFFAOYSA-N 458.449 3.750 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1cc(F)ccc1F 65150992 HAXWSLBDHDXKMQ-UHFFFAOYSA-N 461.881 3.754 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67204998 GLNWDABUGCMRPC-XMMPIXPASA-N 483.012 3.950 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1 67218899 OVAFIHIFJSXTGP-UHFFFAOYSA-N 490.907 3.904 0 40 JHAB O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1 95395315 LEFWXZLSZMRMJQ-UHFFFAOYSA-N 475.866 4.000 0 40 JHAB COc1ccc(CN2[C@]3(CCN(C(=O)Cc4ccccc4)C3)c3ccccc3S2(=O)=O)cc1 96143238 JMTDRGVEFBEQFN-SANMLTNESA-N 462.571 3.570 0 40 JHAB COc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)c1ccccc1F 98087147 ASQSOMVVPAMPPS-UHFFFAOYSA-N 454.317 3.824 0 40 JHAB Cc1ccc(CN2CCN(C(=O)C34C[C@@H]5C[C@@H](C3)CC(n3cnc(Br)n3)(C5)C4)CC2)cc1 102572526 XODWKPVNCFRBRT-SKGAXEKPSA-N 498.469 3.989 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(OC)cc2)n1CC 108995757 LXUNLAOQGZAOAX-UHFFFAOYSA-N 467.595 3.572 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 137553433 ORUVUAPNKCBCBU-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 139126076 XJOZMJKWWOYMNS-QGZVFWFLSA-N 472.925 3.688 0 40 JHAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccncc1 197817018 QJSWWUXNEMAHAL-UHFFFAOYSA-N 464.374 3.896 0 40 JHAB C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222669484 HHZAYONCCWKLTH-LBPRGKRZSA-N 492.903 3.773 0 40 JHAB CCOCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 222956901 KZYSJTSKIUTGPS-SFHVURJKSA-N 462.974 3.688 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223321484 WNLJYUFWZUQOJH-HHHXNRCGSA-N 476.573 3.779 0 40 JHAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 224162066 GBDVLFZBDBSILN-KRWDZBQOSA-N 476.595 3.624 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224263512 PUSPKYOIKYBDCE-JOCHJYFZSA-N 491.629 3.624 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC 224645673 KLHMROSAFATHOZ-UHFFFAOYSA-N 468.575 3.908 0 40 JHAB Cc1ccccc1OCCNC(=O)CCCN(c1ccccc1C(F)(F)F)S(C)(=O)=O 224781981 ZBAPAUUKWHJIGN-UHFFFAOYSA-N 458.502 3.755 0 40 JHAB C[C@H](OC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@@H](c3ccccc3)[C@H]2C1)C(=O)c1ccc(Cl)cc1 226404572 IFVDNUREXQREPB-SQLQRRTJSA-N 465.933 3.879 0 40 JHAB Cc1nccn1CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257230259 GBMMMNFBLLGLEL-UGKGYDQZSA-N 458.990 3.544 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260913745 FXIJYNSJOXDWSX-AVRDEDQJSA-N 494.057 3.683 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 260933404 HXSFBQLEHVTHLK-LEWJYISDSA-N 487.666 3.655 0 40 JHAB O=C1CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c2ccccc2N1 408620305 NPUFBIPTGFXTSA-UHFFFAOYSA-N 455.923 3.521 0 40 JHAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408661505 WDDSXANGLNZYQI-INIZCTEOSA-N 492.450 3.805 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC(Cc2ccccc2)CC1 408703186 PKQCBKJLTBFORI-UHFFFAOYSA-N 456.608 3.965 0 40 JHAB COc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(F)cc4)cc3)C(=O)O2)cc1 409012657 RCUSUUPTUPGACD-STZFKDTASA-N 453.447 3.947 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 409163563 UCQBPHHQNAYFCH-SFHVURJKSA-N 481.622 3.809 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCCN1CCCC1=O 585281202 GNOBWZGSYCWASL-UHFFFAOYSA-N 482.621 3.801 0 40 JHAB Cc1nccn1CCCNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2 643571029 RXWBSYSPFSMDFY-UHFFFAOYSA-N 483.657 3.539 0 40 JHAB COC(=O)[C@@H]1Cc2c(Br)cccc2CN1C(=O)c1cc(O)nc2cc(F)ccc12 1544545719 KKMGSNPJWOHRTM-SFHVURJKSA-N 459.271 3.582 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 2037905427 DGJMTDROSQJJFZ-SANMLTNESA-N 488.003 3.945 0 40 JHAB CC[C@@H](O)CC(=O)OCCCCOC(=O)COC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 2060990570 KJBXPAJUTNMGBK-DYESRHJHSA-N 460.523 3.523 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1C 660540 CBPXBYIZWDREPA-UHFFFAOYSA-N 474.560 3.676 0 40 JHAB O=C(NC1CCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1 887213 DMNXYBXYSVOFCU-HSZRJFAPSA-N 494.621 3.679 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 918048 FYECYIKTSGSLRW-UHFFFAOYSA-N 492.553 3.714 0 40 JHAB CCOc1cc([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)ccc1O 2334820 QUIVIEMPYZHWBY-PBQROFAYSA-N 464.555 3.514 0 40 JHAB CCOC(=O)c1c(N)n(CCOC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12 2365068 DPBSBXZCYDEATG-UHFFFAOYSA-N 483.322 3.963 0 40 JHAB Cc1ccc(Cn2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1 2644727 MQOFBOFZPUZAGE-UHFFFAOYSA-N 470.554 3.831 0 40 JHAB aggregator CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1Cc1ccccc1)N(C)C 2725864 LPJYGZYIRLPAEQ-QGZVFWFLSA-N 498.678 3.719 0 40 JHAB O=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3406545 GEIFOMHJXKIFAJ-UHFFFAOYSA-N 477.608 3.574 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)Nc1cccnc1Cl 3573319 PJLAISDSDMZTRA-UHFFFAOYSA-N 493.903 3.725 0 40 JHAB O=c1c(NS(=O)(=O)c2cccc(F)c2)ccc2n1C[C@H]1C[C@@H]2CN(CC2CCCCC2)C1 3841484 MFMSTLWHBPWLJH-RBUKOAKNSA-N 459.587 3.788 0 40 JHAB biogenic,in-vitro CCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCc1ccccc1 6193465 XNSAWDRXRZBYDL-UHFFFAOYSA-N 466.651 3.798 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)c2)cc1 8973605 OWVUZHLIERORGV-UHFFFAOYSA-N 478.530 3.618 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(Cl)cc1Cl 9124729 MSFRFASVMLKCFE-UHFFFAOYSA-N 485.389 3.641 0 40 JHAB COC(=O)C1=C(C)Nc2sc(C(=O)Nc3cc(C)on3)c(N)c2[C@H]1c1ccc(OC)cc1 9341633 GMMJGKYFRCNFPU-INIZCTEOSA-N 454.508 3.892 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1 9439053 BFFXTDWALZYQAT-OAHLLOKOSA-N 486.496 3.900 0 40 JHAB CCN(C(=O)CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O)C1=CCCCC1 9462321 QQMJJYOKKTXVJG-UHFFFAOYSA-N 477.561 3.806 0 40 JHAB COc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1OC 9517762 ZRFPMHPLHWVFPC-UHFFFAOYSA-N 477.590 3.901 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NCC(=O)Nc1ccc(F)cc1 9670847 VDOHZRXSBPYZJM-UHFFFAOYSA-N 496.955 3.969 0 40 JHAB CC(C)c1ccc(-n2nnnc2SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1 9684936 LXWQUVJILGVWLU-UHFFFAOYSA-N 458.975 3.628 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)cc1 9703298 RYMHMLTWYOOFSG-UHFFFAOYSA-N 460.486 3.935 0 40 JHAB COc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12 9707989 NWTJGTKMZCRFFC-UHFFFAOYSA-N 479.599 3.511 0 40 JHAB O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccnc1Sc1ccccc1 9756055 RTYMWKQLZDRCTI-UHFFFAOYSA-N 451.523 3.878 0 40 JHAB COc1ccc(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ncccc3c2=O)cc1 9830350 IFRPCIBIWZYGLZ-UHFFFAOYSA-N 491.960 3.802 0 40 JHAB Cc1cc(-c2ccccc2)nc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 9950464 RAYSDKJRAAQCIH-GOSISDBHSA-N 498.630 3.592 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)n2C[C@@H]2CCCO2)cc1 9995867 FSQLSXVNJZBKGS-FQEVSTJZSA-N 495.605 3.672 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 10128359 XVBUCFWUKPYKRM-HSZRJFAPSA-N 466.559 3.700 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2)cc1 10192580 ULZASCLRGROGBQ-UHFFFAOYSA-N 492.557 3.567 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2N1S(=O)(=O)c1ccccc1 10326140 LHAUOHPMPXGZJP-LJQANCHMSA-N 479.577 3.928 0 40 JHAB CCOC(=O)c1sc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1C 10666424 GDTPORGLYSCGQS-UHFFFAOYSA-N 482.488 3.545 0 40 JHAB COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(OC)cc1Cl 11288135 ILZRIZPCGPFFTL-DEOSSOPVSA-N 467.909 3.916 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)C[C@@H](C)O1 12528661 UCELJVPTTAWIDB-KDURUIRLSA-N 457.596 3.727 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1 12677425 DTABFZJAYKDEGG-UHFFFAOYSA-N 466.541 3.936 0 40 JHAB COc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)N(C)C)cc1 12737727 TXZHMHIBDGYGRH-NRFANRHFSA-N 480.565 3.692 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 12756795 NTIOOSSJSHDXPM-UHFFFAOYSA-N 464.927 3.780 0 40 JHAB COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N2CCCC2)c1 12788199 KRIZYHWIGBNUAB-SANMLTNESA-N 499.677 3.666 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506161 PUJHNKCLBJCKGA-HSZRJFAPSA-N 462.575 3.706 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)c1 13506245 RWLPRQZFDAIONL-XMMPIXPASA-N 492.601 3.715 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13748697 MGSRZZZNMSSJNF-AKFKNWHVSA-N 488.496 3.762 0 40 JHAB C[C@H](O)Cn1c(SCC(=O)NCCC2=CCCCC2)nc2ccc(Br)cc2c1=O 14094838 UNTFRYJPNCLFIS-AWEZNQCLSA-N 480.428 3.639 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H]3CCCc4ccccc43)c12 14121863 VGCFEVFWYCXWOL-GHTZIAJQSA-N 464.591 3.784 0 40 JHAB Cc1ccc(OCc2nc(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)cs2)cc1 14170563 KQMHQWBMROXCRQ-JOCHJYFZSA-N 455.555 3.973 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(Cl)cc1 14244447 WIWDMGDENAWGLU-MRXNPFEDSA-N 478.998 3.779 0 40 JHAB Cc1ccc(OCc2nc(CC(=O)OCC(=O)Nc3cc(Cl)ccc3-n3cncn3)cs2)cc1 16167481 IJEOZZGOFVJONE-UHFFFAOYSA-N 497.964 3.989 0 40 JHAB CC(C)(COC[C@H](CNC(=O)c1cccnc1)OC(=O)c1cccnc1)Oc1ccc(Cl)cc1 16323348 SHOJXUXKBXGJSZ-QFIPXVFZSA-N 483.952 3.960 0 40 JHAB Cn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNC4C5CC6CC(C5)CC4C6)cc3)ccc21 16363893 RKRBNBMVSNBXGG-ZYWIIUOJSA-N 461.606 3.904 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nnc12 16816422 JDVLFNJIQLOCDB-OAHLLOKOSA-N 475.574 3.727 0 40 JHAB COC(=O)c1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc1 16992029 HNVGQOFVMWKHJD-UHFFFAOYSA-N 457.939 3.856 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc23)cc1 17246711 VJJITDRFWDQTQD-QZTJIDSGSA-N 495.601 3.795 0 40 JHAB CC(C)(C)OC(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 18142470 WSXKDFNUTDBICR-IYWMVGAKSA-N 496.361 3.669 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 19563360 JVJVDDFAHRILNF-RUZDIDTESA-N 491.640 3.678 0 40 JHAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 19822747 CBDKDXXHNACXGP-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1Cl 20490155 IKFOOPKZJAETSQ-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB O=C(CN1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1)Nc1ccc(F)cc1 20767105 PXQVTSLSESQPKP-UHFFFAOYSA-N 462.525 3.813 0 40 JHAB O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)Nc1ccccc1C(=O)NC1CCCC1 22780136 YNNRNQBXKPMJTE-UHFFFAOYSA-N 461.031 3.830 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(I)c3)c2C(N)=O)C1 22820208 YALUTHPWHYKPEC-SECBINFHSA-N 499.399 3.703 0 40 JHAB COc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc(OC)c1Br 24143060 CWRSDSXCOGDGGB-UHFFFAOYSA-N 453.377 3.721 0 40 JHAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)cc2)c1C 32841690 BXWMZDOEVZCWPD-VWLOTQADSA-N 460.578 3.724 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33660139 HXJALHDRLNCIMM-LZYBPNLTSA-N 495.893 3.517 0 40 JHAB COC(=O)c1sccc1NC(=O)Cn1nc2c(Oc3ccc(C)cc3)nc3ccccc3n2c1=O 35424859 HUBSSAGFAWKGCC-UHFFFAOYSA-N 489.513 3.632 0 40 JHAB COc1ccccc1N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)C(C)C)cc23)CC1 36359612 WGUAZGRPPKPKED-HSZRJFAPSA-N 450.539 3.719 0 40 JHAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N(CCc3cccs3)Cc3cccs3)c2)CC1 36386196 WBTPIRDKIAWGEM-UHFFFAOYSA-N 489.688 3.631 0 40 JHAB COC(=O)[C@H](NC(=O)c1ccccc1)c1nnc(-c2nc(-c3ccccc3)oc2-n2nc(C)cc2C)o1 41154385 YNFOYBDWOKONSG-HXUWFJFHSA-N 498.499 3.838 0 40 JHAB CN(C)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1 57491655 JSBXFRLOMOWRJB-UHFFFAOYSA-N 454.939 3.572 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCCc3ccccc3)n(Cc3ccc(F)cc3)c(=O)c21 64817364 XWVAHSXVQOTHHD-UHFFFAOYSA-N 479.581 3.560 0 40 JHAB Cn1c(=O)n(C)c2cc([C@@H]3c4c(c5ccccc5oc4=O)O[C@H]3C(=O)Nc3ccccc3)ccc21 96115730 GZWLAXHCRPRJNW-ZJSXRUAMSA-N 467.481 3.515 0 40 JHAB biogenic COc1ccc(N2C(=O)[C@H]3ON(c4ccc(Br)cc4)[C@@H](c4cccnc4)[C@@H]3C2=O)cc1 100880377 FFBHEJYHCCZFAR-ACRUOGEOSA-N 480.318 3.904 0 40 JHAB COc1cccc2cc(C(=O)/N=c3\sc4cc(S(C)(=O)=O)ccc4n3CCSC)oc12 100993509 HRGUMRPXZXBPNW-DQRAZIAOSA-N 476.601 3.965 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2C(N)=O)C1 102440983 LVMIOTIVOASKRE-KKUMJFAQSA-N 459.612 3.502 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1cccc(C(=O)O)c1 108013089 DVDHEVMWGHVZMB-FYJGNVAPSA-N 496.541 3.631 0 40 JHAB Cc1coc2cc3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c3cc12 208179063 VUWMLTCBBVFJTC-ZWKOTPCHSA-N 458.514 3.896 0 40 JHAB COC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218233448 LDXFJHFURRMROB-AOIWGVFYSA-N 454.411 3.616 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222690357 CFFUAMPVFILOSL-GOSISDBHSA-N 458.580 3.822 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(OC)cc1 223732387 OINZIVWXZUBJPI-XZOQPEGZSA-N 450.564 3.807 0 40 JHAB O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225477498 HSIPAUHFKQZFDW-UHFFFAOYSA-N 496.612 3.515 0 40 JHAB biogenic,in-vitro Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225523857 ULDZFRXNXWYBQS-IBGZPJMESA-N 494.057 3.665 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 225930640 JPTVFMVPDFBBRC-UHFFFAOYSA-N 491.657 3.858 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014438 BQDJQTZVNBBGCZ-SFHVURJKSA-N 482.654 3.961 0 40 JHAB CC(C)(C)c1ccc(CN2CCC3(CC2)CC(=O)NC[C@@H]3c2cccc(F)c2)c(OCC(N)=O)c1 257201461 AHUVSVQHBBPUAB-HSZRJFAPSA-N 481.612 3.873 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1 408653571 IMSYLPZWUBYGBL-ZDUSSCGKSA-N 495.757 3.954 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c(C)c2)CC1=O 408654565 GBHHIESITZAGLH-IRSRUACTSA-N 488.540 3.664 0 40 JHAB Cc1cc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)ccc1Br 408704161 KMNIIXNAPVYBHO-UHFFFAOYSA-N 469.357 3.671 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 409004706 QBOQNLRWSZJCMI-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409155844 DITYJYJJDFPXAK-NRFANRHFSA-N 451.596 3.834 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 409169337 POPKROFZIZPAEG-GOSISDBHSA-N 481.622 3.809 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409356217 FTUQXLRXTOJMBV-FYJGNVAPSA-N 452.532 3.715 0 40 JHAB CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 506158468 VSFKPNRFHJMRHP-UHFFFAOYSA-N 452.942 3.902 0 40 JHAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)[C@H](N)Cc3ccccc3)CC2)C1=O 643560716 DEVORQBJZIYVMK-RUZDIDTESA-N 477.649 3.819 0 40 JHAB O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCN(C2CCCCC2)CC1 1775968776 VLNWIARWCZLWSI-UHFFFAOYSA-N 464.639 3.933 0 40 JHAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 875509 VITVNSSTFPPWOA-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 923422 PGHANXYBEHKZRB-UHFFFAOYSA-N 492.553 3.965 0 40 JHAB CCOc1cc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1 950957 YSZHAFRDHFBIME-XMMPIXPASA-N 483.532 3.973 0 40 JHAB CC1=C(C(N)=O)[C@@H](c2ccc3c(c2)OCO3)n2nc(SCc3ccccc3Cl)nc2N1 958574 NASITRGWTSPOPP-GOSISDBHSA-N 455.927 3.727 0 40 JHAB CCc1cc(I)ccc1NC(=S)NC(=O)c1c(OC)cccc1OC 1256113 DYJUYQOCILXCHI-UHFFFAOYSA-N 470.332 3.998 0 40 JHAB Cc1cccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)C2)c1 1325239 ANYAPSHPPRZYCJ-GOSISDBHSA-N 462.941 3.545 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376188 LYZJDIAHDCFWLY-AREMUKBSSA-N 480.528 3.506 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4ccc(OC)cc4)n3C(C)C)nc2c1 2645666 JWTBRTNAJZZHNU-UHFFFAOYSA-N 465.535 3.850 0 40 JHAB O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1F 2908990 XTVKEVHSGDHROI-UHFFFAOYSA-N 450.520 3.946 0 40 JHAB CC(=O)c1sc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nc1-c1ccccc1 3230029 LAGYZHJZCPVUAT-UHFFFAOYSA-N 485.587 3.594 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 3402325 IXCXWTMNGCSVKL-RUZDIDTESA-N 491.613 3.923 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1C 3449371 ANZOIFITLOSZJS-UHFFFAOYSA-N 472.494 3.739 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccco2)n1CC(C)C 3451322 GDYBUVZTVHJBGN-UHFFFAOYSA-N 450.542 3.703 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)cc1 6161850 GJDWGKXLZGLVMN-KRWDZBQOSA-N 498.996 3.505 0 40 JHAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 8595250 NWELZERMBSJTOQ-SANMLTNESA-N 475.545 3.730 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)cc2)cc1 8607128 ZUUVYOMYURMUJB-UHFFFAOYSA-N 476.514 3.646 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9120586 RICKGLAXONGCPC-UHFFFAOYSA-N 455.511 3.715 0 40 JHAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1 9160849 LTNZGXFPKOWTMN-UHFFFAOYSA-N 465.941 3.539 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1C 9257712 DCBYANDGWLOEDJ-LJQANCHMSA-N 451.552 3.506 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)cc(S(=O)(=O)NCc2ccco2)c1OC 9282974 NNCYKVYYILRNFB-DHZHZOJOSA-N 456.520 3.736 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)cc1 9396694 VRSDEMHUUHBFBT-UHFFFAOYSA-N 476.580 3.507 0 40 JHAB Cc1cc(=O)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)nn1-c1cccc(C(F)(F)F)c1 9417354 AVALBDBBALMDPJ-UHFFFAOYSA-N 470.451 3.617 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1cc2ccccc2o1 9507596 LRRGQRRJFJYHLT-UHFFFAOYSA-N 484.452 3.647 0 40 JHAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 9587343 BINHPLMTSHDHGO-UHFFFAOYSA-N 489.629 3.694 0 40 JHAB CCOc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1 9634595 CEMACGTWPQSRBF-UHFFFAOYSA-N 495.768 3.506 0 40 JHAB C[C@@H]1Oc2c(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cccc2[C@H]1C 9666859 PVYPUIHTMQRNCV-IRXDYDNUSA-N 464.953 3.733 0 40 JHAB C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-c2ccccc2)cc1 9797160 KXNBAQPKYCILEM-SFHVURJKSA-N 470.616 3.856 0 40 JHAB COc1ccccc1N1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)CC1 9847344 QBKIMRRLJRBAIW-UHFFFAOYSA-N 466.588 3.544 0 40 JHAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9885104 LZCLQRZXHPAQQE-AVRDEDQJSA-N 484.647 3.881 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(C(F)(F)F)c2)cc1OC 11689701 MDYRJZWDNHEMFF-UHFFFAOYSA-N 486.512 3.930 0 40 JHAB COc1ccc(/C=C\C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(=O)[nH]2)cc1OC 11854418 PPKOTKITBYNDCG-CLFYSBASSA-N 463.519 3.662 0 40 JHAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12311868 KNCHOJPYVGSHEP-ACRUOGEOSA-N 454.567 3.832 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(c2ccccn2)CC1 12321170 RURKTIABIVTQMZ-QHCPKHFHSA-N 488.617 3.585 0 40 JHAB CC[C@H](SCCS[C@@H](CC)C(=O)Nc1nnc(C)s1)C(=O)Nc1nnc(C)s1 12418501 NTUZAOPIFOWCOR-RYUDHWBXSA-N 460.676 3.607 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc12 12589395 BNIACECNGFAVOV-UHFFFAOYSA-N 490.965 3.947 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(C(=O)NCCc2ccc3c(c2)OCCO3)cc1OC 12593969 SAZKDBCOULGAHY-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1 12714171 HOERLDAIEWBQAA-XMMPIXPASA-N 475.549 3.718 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1 12754660 ZTRNTVOVJGHQKT-UHFFFAOYSA-N 475.545 3.937 0 40 JHAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)n(-c2ccc(F)cc2)n1 12760322 UDFQRWNQBJZCMD-UHFFFAOYSA-N 488.361 3.900 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCC1 12770168 RPTMRPKTWYLQDH-VWLOTQADSA-N 493.629 3.741 0 40 JHAB COc1cccc(-c2noc(COC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)n2)c1 12786014 QUCJISOGTWRVFL-BSMLIHBTSA-N 465.550 3.996 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2cc(Br)ccc2=O)cc1 12814095 AIOZAJNEYNBJON-NRFANRHFSA-N 466.335 3.997 0 40 JHAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 12903937 FGKMLUFAIRKXNT-UHFFFAOYSA-N 498.914 3.691 0 40 JHAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(CC(=O)N5CCCCCC5)CC4)cc3)o2)cc1 12972621 RPCLSVKMVPITNM-UHFFFAOYSA-N 487.604 3.872 0 40 JHAB C[C@@H](O)Cn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccc(Br)cc2c1=O 12986755 MQBISCNQVLXQQR-CYBMUJFWSA-N 488.407 3.759 0 40 JHAB COc1ccc(NC(=O)CN(C)C(=O)/C(=C/c2cccs2)n2nnnc2-c2ccccc2)cc1 13028386 GXEUXUIEEXORBF-QNGOZBTKSA-N 474.546 3.505 0 40 JHAB CCCCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1c(N)n(CCC)c(=O)[nH]c1=O 13149640 NQINGOVHSSOKPR-UHFFFAOYSA-N 480.594 3.685 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccccc4OC)C3)n2)c1 13163590 NCTPOASPRFISBK-AWEZNQCLSA-N 453.520 3.828 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500582 CHOKIAPWFPHRDI-VWLOTQADSA-N 490.608 3.543 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)o1 13506638 JEDGSKVRIUEXMY-QHCPKHFHSA-N 467.497 3.883 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)c1 13507925 CYVWFQBQXJHJKH-VWLOTQADSA-N 493.560 3.830 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc(OC)c1OC 13567296 XMXGGPHVFQYNIP-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 13676343 JIDBVIKUTYIHRW-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COc1ccc(N(Cc2nnc(-c3ccccc3)o2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 14129017 XJZIKBOJUDIEBC-UHFFFAOYSA-N 479.514 3.912 0 40 JHAB COc1ccc(C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1S(=O)(=O)NC(C)C 14781063 ZLAUXOWXQNVZSG-QHCPKHFHSA-N 476.595 3.670 0 40 JHAB CC(C)C[C@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@H]12 14943576 XBNNTUGQOATRFW-ZHBILRMLSA-N 486.399 3.984 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3ccccc3n2)sc2c1CCCCC2 16048066 ULJRCOYNLSTGLN-CYBMUJFWSA-N 472.592 3.716 0 40 JHAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20493547 ZDDJKGUCGYEZJG-UHFFFAOYSA-N 492.601 3.580 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 20802214 WOGGMRDYKILZTQ-RBUKOAKNSA-N 472.339 3.561 0 40 JHAB COc1ccc(C(c2c(O)c3ccccc3[nH]c2=O)c2c(O)c3ccccc3[nH]c2=O)c(OC)c1 21123095 RXAFTWAYXGWTRL-UHFFFAOYSA-N 470.481 3.978 0 40 JHAB CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC 21148616 ICVZLCWDPSVOAT-DEOSSOPVSA-N 451.523 3.816 0 40 JHAB O=C(CCCNC(=O)c1cccs1)OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 21541225 XSUGTNSTJWCKAB-MRXNPFEDSA-N 471.560 3.834 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NS(=O)(=O)c2ccc(C)cc2)c1 21577329 QABMKVFJLVOKLL-UHFFFAOYSA-N 493.585 3.545 0 40 JHAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 21786263 FFZGXXCKMRGBNW-QGZVFWFLSA-N 488.949 3.596 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccccc1 22274082 IGYUFNFGSMCNHN-UHFFFAOYSA-N 452.532 3.870 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c1C 22709335 KOXHBBZFQBGFND-UHFFFAOYSA-N 473.986 3.511 0 40 JHAB CCc1cccc(-n2c(SCCCCN3C(=O)c4ccccc4C3=O)nnc2N2CCOCC2)c1 26582348 YHIBDDIQEDKYGK-UHFFFAOYSA-N 491.617 3.835 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2c(C)cc(C)cc2C)CC1 26843619 VZYARRWPKAJZCL-UHFFFAOYSA-N 453.402 3.894 0 40 JHAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Br)cc1F)N2c1ccccc1 32640892 NKQRMEBCMVSOMP-DLBZAZTESA-N 455.374 3.863 0 40 JHAB CCc1cc2oc(=O)cc(COC(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)c2cc1Cl 32738769 FHYNHBUFFWOLOL-UHFFFAOYSA-N 492.933 3.687 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](CN(C)C)c3ccccc3)cc2)cc1 32772443 VJTNTUAIKSSYRZ-QHCPKHFHSA-N 453.564 3.529 0 40 JHAB CCOC(=O)COc1ccc([C@@H](C)NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1OC 32916608 OFBCHZLCCIHAMQ-CYBMUJFWSA-N 477.457 3.575 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)cc1OC 33296788 WHHZSTWJVCRBJN-KRWDZBQOSA-N 464.522 3.614 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CCc3ccccn3)CC1)cn2Cc1ccccc1 36360523 PPTCELWZMJIQID-MHZLTWQESA-N 498.583 3.769 0 40 JHAB O=C(NC1CC1)C(=O)N1CCN(C(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)CC1 40145465 YXMQHAHQNHDWTC-UHFFFAOYSA-N 498.004 3.942 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(OC)cc2)n1 41156335 JBXZMOXXYNHPPQ-OAHLLOKOSA-N 455.005 3.741 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1 44441141 ZBGQTOVXGCOXRZ-LJQANCHMSA-N 464.547 3.849 0 40 JHAB CCCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2C1 56928519 ZDPWWELTDQSMFC-UHFFFAOYSA-N 496.658 3.911 0 40 JHAB COc1cc(OC)c(C2=CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)c(OC)c1 57755991 CSBONHAYANOJDH-UHFFFAOYSA-N 478.553 3.521 0 40 JHAB O=C(CN1CCN(c2ccccc2Cl)CC1)Nc1ccc(I)cc1 57911258 OZPSUGJYRVLJIT-UHFFFAOYSA-N 455.727 3.705 0 40 JHAB Cc1cc(=O)c(C(=O)NCc2ccc(Cn3ccccc3=O)cc2)nn1-c1ccccc1C(F)(F)F 68759668 JNTHTFXZRSPJCM-UHFFFAOYSA-N 494.473 3.700 0 40 JHAB CN(C)c1cccc(C(=O)N2CC[C@]3(C2)c2ccccc2S(=O)(=O)N3Cc2ccc(F)cc2)c1 96143169 NBMZMZIXGWAQHS-SANMLTNESA-N 479.577 3.838 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(F)cc(F)c21 100823734 XAOLJEBGGTXUAV-ZDMOJVBNSA-N 495.573 3.540 0 40 JHAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2nc(O)sc2[C@H](c2ccccc2)[C@H]31 169293564 IVPGAULDPUIBKM-HMGATUEFSA-N 498.626 3.821 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)CC2)c(C)c1 195529431 QHUXZOZHFDXJKV-KHHDVDEJSA-N 478.655 3.577 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccccc3F)C2)cc1Cl 222603438 FYWKROCHEIXHLJ-QGZVFWFLSA-N 468.978 3.937 0 40 JHAB C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222990088 XWSSFPRRCJTZJN-GOSISDBHSA-N 472.607 3.760 0 40 JHAB C[C@@H](C(=O)NCCOc1ccccc1Cl)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224014221 JUZAIBYCOQOYPK-LBPRGKRZSA-N 465.786 3.997 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1Br 224664479 GTKWQZFRPTWIKC-UHFFFAOYSA-N 453.402 3.922 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 224670163 NSFDTOTULWXQGZ-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1 225462961 KEZFXNHCFWSDFQ-LJQANCHMSA-N 476.595 3.669 0 40 JHAB CCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225886294 IPLQLQVXRVGKRT-UHFFFAOYSA-N 453.660 3.880 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 226073807 QTAKOURPOAKSLW-AWEZNQCLSA-N 481.387 3.967 0 40 JHAB Cc1cc(C(=O)N2CCCC[C@H]2CCNC(=O)c2ccccc2)nc(C2(C)CCN(C)CC2)n1 257338901 YZJHXFTVDOPYHX-QFIPXVFZSA-N 463.626 3.583 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 260759331 APHINFPJVLUEAT-LLVKDONJSA-N 479.049 3.741 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260844486 BTMCFOWBIPNJSJ-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 408670358 ZNEIVDZSDAZIPN-UHFFFAOYSA-N 454.401 3.623 0 40 JHAB Cc1cccc(C)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 408673042 WEMZYCQDAJBQGZ-YZFXMJSPSA-N 470.525 3.573 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1cccs1 409017061 WAHLCNUWLLVMDY-IMEWXKHHSA-N 482.627 3.895 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)[C@@H](C)Oc3ccc(CC)cc3)n2C)cc1 409158629 PBNODWDYQDQAJE-QGZVFWFLSA-N 497.621 3.591 0 40 JHAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)cc1 409162294 ZQLAVGFAVMARBD-GOSISDBHSA-N 481.622 3.603 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 409390830 VZSKEGWRIKRPKZ-UHFFFAOYSA-N 466.559 3.539 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1I 409410346 MPQKEAQHDMRCSS-UHFFFAOYSA-N 477.389 3.820 0 40 JHAB CC1(C)CCCN(CC(=O)N2CCC(O)CC2)Cc2cccnc2Oc2ccccc2OC1 643575200 HFFCAMKIYXWNCU-UHFFFAOYSA-N 453.583 3.858 0 40 JHAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)n1 2037846190 UWSRUPOZVFFBJM-NRFANRHFSA-N 453.550 3.810 0 40 JHAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c1 915030 KHWRAMDHVHCTQO-QFIPXVFZSA-N 498.601 3.692 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCCC2)c1 918027 PCNPBGQBUAYBQP-UHFFFAOYSA-N 484.574 3.847 0 40 JHAB CCOC(=O)c1c(Cn2cnnn2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 1089416 VOPZLUKSHXKZKA-UHFFFAOYSA-N 456.300 3.613 0 40 JHAB biogenic,in-vitro COc1ccc(C(=O)Nc2ncc3c(n2)C[C@@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1 2152913 WEXGLEHPMUUUCT-OAHLLOKOSA-N 463.490 3.676 0 40 JHAB biogenic COC(=O)c1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1 2428892 RJEOZKIFSBLVGC-GTWFGUSFSA-N 494.572 3.811 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1C 2658021 HWQROUPQDBGGPC-UHFFFAOYSA-N 455.624 3.831 0 40 JHAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCc1ccc(Cl)cc1 2659024 FCYWZZFKOBEPFJ-IBGZPJMESA-N 451.350 3.998 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)nc1C 3328204 QHIJPMORKAXXGF-UHFFFAOYSA-N 489.575 3.714 0 40 JHAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1CCc2ccccc21 3544766 RWFBUYCYIYECDJ-MRXNPFEDSA-N 476.982 3.649 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 8425812 DFCPMBIYKAGZRL-OWXSRONMSA-N 484.577 3.960 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c3c4c(c(=O)oc23)CCC4)O1 8877088 MDMPBTBVDNWSRE-FQEVSTJZSA-N 491.540 3.576 0 40 JHAB biogenic CC(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1 8994813 LYELWAZEARKBQX-DEOSSOPVSA-N 454.546 3.977 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)C3CCN(c4nccs4)CC3)n2)cc1 9112145 XFAYJJFIWDWLIS-UHFFFAOYSA-N 455.584 3.947 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)n2C[C@@H]2CCCO2)cc1 9126535 OITSPFFMMODZLF-NRFANRHFSA-N 477.590 3.861 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)/C=C/c1ccccc1)Nc1ccc(N2CCOCC2)cc1 9131004 LGHIDXAYVUZGJS-LDADJPATSA-N 481.574 3.558 0 40 JHAB O=C1c2ccccc2C(=O)N1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9168667 RDEXHTLQVPIHIP-UHFFFAOYSA-N 471.542 3.606 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 9168940 IPFPDNJTEIAGEK-HXUWFJFHSA-N 481.936 3.606 0 40 JHAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302929 YSQINIBFOKWRQO-UHFFFAOYSA-N 450.977 3.990 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1nc(-c2ccc(CNC(C)=O)cc2)cs1 9364616 GHARBNBBGKRRPJ-UHFFFAOYSA-N 453.520 3.675 0 40 JHAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(OC(F)F)cc1 9390429 YXODGDFVAMSTRS-UHFFFAOYSA-N 496.532 3.577 0 40 JHAB COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1OC 9416693 MNVIZIYISLXDFO-QHCPKHFHSA-N 498.532 3.733 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(-c4nccs4)cc3)CC2=O)cc1OC 9467576 UMVCJECZLBFCBQ-GOSISDBHSA-N 451.548 3.857 0 40 JHAB NC(=O)C1CCN(C(=O)CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)CC1 9469155 IPGXQLBXILFKIR-UHFFFAOYSA-N 469.592 3.890 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cccc(F)c1 9569508 QKKVEWZVZGXBFL-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9618956 ROIBVVOEVVTFKT-UHFFFAOYSA-N 455.514 3.803 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCN(c2ccccn2)CC1 9726276 YWQAGRGEVXTJKF-UHFFFAOYSA-N 476.631 3.756 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 9972985 OSYVKKQWSKCTEY-UHFFFAOYSA-N 461.946 3.677 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccccc3c2=O)cc1OC 10346479 FAISSMAMFLRZAI-IAGOWNOFSA-N 467.591 4.000 0 40 JHAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)n2)cc1 11916571 OBJBMXCOLNYNMM-GOSISDBHSA-N 492.601 3.506 0 40 JHAB COc1cc(OC)cc(-c2noc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)c1 12415236 QQKBBOVPJODMKU-UHFFFAOYSA-N 463.943 3.976 0 40 JHAB NC(=O)COc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 12429153 ZOPGGOXVAXKCHH-MRXNPFEDSA-N 476.963 3.573 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12477983 MLKKNBLSTFHXMY-JOCHJYFZSA-N 476.537 3.832 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N(C)C)c1 12521320 GYGHXHSTWYGHFP-XMMPIXPASA-N 485.581 3.976 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nccn2-c2cccc(C)c2C)sc(C(N)=O)c1C 12604493 FJIUOIXNPSWELS-UHFFFAOYSA-N 472.592 3.865 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nnc(-c2ccccc2OC)n1CCc1ccccc1 12658498 ADPUMQWXCUHQIT-UHFFFAOYSA-N 482.606 3.748 0 40 JHAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1C)c1ccc2c(c1)OCCCO2 12809679 ZPJARJPHAKTBHK-OAQYLSRUSA-N 453.568 3.644 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12 12899676 ZOFGOTNKENWHRR-UHFFFAOYSA-N 493.567 3.919 0 40 JHAB biogenic CN(C)C1(CNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)CCCCC1 12911847 PJBTYPSXTULIQP-UHFFFAOYSA-N 470.595 3.535 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccc(Br)cc1 12913333 UPAAXTAEDIHFPZ-UHFFFAOYSA-N 450.720 3.767 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2OC)ccc1C 13071458 IJQNJCRTYBGFBC-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1C 13109339 YUPHGMPFJOKYRR-UHFFFAOYSA-N 472.563 3.562 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499502 UJCAXTIUWYBLHL-QHCPKHFHSA-N 480.613 3.981 0 40 JHAB CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C 13592417 NPJVENXISOKQNL-VVZHRXSXSA-N 490.629 3.768 0 40 JHAB COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccc(Cl)cc3)[C@@H]4C2=O)cc1 13609146 UPBXAQFPCNVUHZ-HVVWCPPVSA-N 452.938 3.508 0 40 JHAB CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 13654904 FFZPMNKNCANKIU-GXWFBMCDSA-N 476.960 3.977 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 13949459 WHVLVVHETFXCRO-CALCHBBNSA-N 459.593 3.987 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831224 NWFTUHWGYGTWMF-FQEVSTJZSA-N 453.560 3.802 0 40 JHAB COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1OC 15965812 ISXGSPHVCNCOOT-UHFFFAOYSA-N 480.586 3.723 0 40 JHAB CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16753646 QVXYMZHLNMWDBU-HSZRJFAPSA-N 466.509 3.598 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)COc4ccc(F)cc4)ccc32)cc1 16954419 UYTHLZDPCDVMSP-UHFFFAOYSA-N 470.522 3.993 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccccn2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 17243532 RWNOZQMFNNKAOT-QFIPXVFZSA-N 469.505 3.680 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)cc3C)nc2O)cc1 17308154 CGSWOPQJDLVIPX-UHFFFAOYSA-N 473.576 3.761 0 40 JHAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2)cc1OC 19856423 BSQJACCNQWGCJB-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1OC 20005444 RVPMDQHYNOUPEJ-FQEVSTJZSA-N 476.501 3.510 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 20018752 HYUZPPVQZPZDFC-KRWDZBQOSA-N 476.595 3.571 0 40 JHAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 20050605 RJEDXTALGCQQTO-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)ccc1C 20416470 AOHHDBDJDVDDJH-UHFFFAOYSA-N 495.577 3.582 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)c(OC)c1 20573836 NONIWSFGGSOADK-AREMUKBSSA-N 489.553 3.622 0 40 JHAB CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=S)NCCCN3CCOCC3)ccc21 20677905 WXTMPIQCSOKVBA-UHFFFAOYSA-N 499.710 3.764 0 40 JHAB COC[C@H](C)NC(=S)Nc1ccc(-c2nc3ccc(NC(=S)N[C@H](C)COC)cc3[nH]2)cc1 20835416 POACSIVQBCCNPQ-LSDHHAIUSA-N 486.667 3.873 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 21529384 ZZAWMSGPVZOOJE-QFIPXVFZSA-N 496.658 3.802 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc(N2CCOCC2)nc1 22093700 VCNZFIVGNYUISA-UHFFFAOYSA-N 453.974 3.705 0 40 JHAB COc1cc(NCCN2CCN(CCNc3cc(OC)cc4cccnc34)CC2)c2ncccc2c1 22581133 IBQRWZTXXRLMDM-UHFFFAOYSA-N 486.620 3.942 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\C=C/Cc3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 22746602 DMKTVLXQMIZYCA-ICIIMORDSA-N 488.609 3.946 0 40 JHAB Cc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 23157807 TUVSBOHFBQPMMA-QGZVFWFLSA-N 457.943 3.599 0 40 JHAB Cc1cc(CN2CCN(c3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)CC2)on1 24527764 RQMSUYLAYLENNK-UHFFFAOYSA-N 496.662 3.871 0 40 JHAB COc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCc4ccc5c(c4)OCO5)c3)sc2c1 24761330 IRBKVSMBBVSTFE-UHFFFAOYSA-N 497.554 3.764 0 40 JHAB Cc1cc(Cl)ccc1C[C@@H](O)CN1CCN(C[C@@H](O)COc2ccc(Cl)cc2C)CC1 27530950 HOMAWCZWSDXOJZ-DHIUTWEWSA-N 467.437 3.571 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc3nc(N(C)C)n(-c4ccccc4)c3s2)cc1 31072132 KVHJDVBRDGEVPF-UHFFFAOYSA-N 491.573 3.650 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)CCS(=O)(=O)CC(C)C 32936286 XSCTZTQTIPGTHM-UHFFFAOYSA-N 481.592 3.534 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 33326644 UGJRCHFJAKFKCH-LJQANCHMSA-N 469.581 3.779 0 40 JHAB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33783531 OALQHUVZPYNYIW-LICLKQGHSA-N 461.879 3.977 0 40 JHAB O=C(CSc1nnc2n(C[C@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc(Cl)cc1 35532485 KPMLFRLIMWRSRR-CQSZACIVSA-N 475.983 3.669 0 40 JHAB COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc4c(c3)OCCCO4)c(C)c2oc1=O 35686370 ZRAKPSNQPHTUTN-UHFFFAOYSA-N 452.459 3.548 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1C 36112517 XRPIAHYGPGQSQH-UHFFFAOYSA-N 463.490 3.719 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccccc1C 44846940 UBNWZUALKIHCEB-VWLOTQADSA-N 480.586 3.544 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)NCCC1=CCCCC1 57473056 GMGRASNJLIIKSA-UHFFFAOYSA-N 451.954 3.872 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)cc2c1 57643300 XIPBCFFEXPGAIS-QHCPKHFHSA-N 476.556 3.500 0 40 JHAB COc1c(C)cnc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)c1C 58135316 UNSOGWBYGXDJMC-CQSZACIVSA-N 466.003 3.711 0 40 JHAB CC(C)(NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1c(Cl)cccc1Cl 58316989 WDYCVYBIBOJGIK-UHFFFAOYSA-N 456.395 3.841 0 40 JHAB Cc1cc(C)n(CC(=O)Nc2cccc(Br)c2)c(=O)c1S(=O)(=O)c1ccccc1 67255230 JLWZHIKHWZTVKN-UHFFFAOYSA-N 475.364 3.699 0 40 JHAB CN(C(=O)CNC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)c1ccccc1 96021029 VAPWBKACLHRZBZ-UHFFFAOYSA-N 496.361 3.859 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c3)CC2=O)c1 100398991 DLUITBVSGBNKDB-OVFSYLBISA-N 458.514 3.655 0 40 JHAB O=C1[C@H]2N=NN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)[C@@H]2C(=O)N1c1ccc2c(c1)CCC2 101262757 IVGIXUSUFGFRFC-OALUTQOASA-N 482.422 3.738 0 40 JHAB O=C(c1ccc(N2CCN([C@H]3CC(=O)N(c4ccccc4F)C3=O)CC2)cc1)c1cccs1 101330610 NQNUNLHDAKGFAT-NRFANRHFSA-N 463.534 3.572 0 40 JHAB O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2ccc(Cl)cc2Cl)cc1Br 102650691 NHIVRFMPWXCPCV-TUVASFSCSA-N 471.138 3.668 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 107775946 ZFUIWAZVCZHGQY-AWEZNQCLSA-N 473.986 3.628 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(C(F)(F)F)c1 139111374 WSZYFYCFSPGJFI-HUUCEWRRSA-N 463.460 3.622 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 222611986 OCUQKQHQWMQCOQ-UHFFFAOYSA-N 455.414 3.752 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSc2ccc(Cl)cc2)s1)c1ccccc1 222679152 SVYUVIKCWINJJS-UHFFFAOYSA-N 454.986 3.514 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1 222765233 BTWMILKWENDIML-UHFFFAOYSA-N 460.596 3.652 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1CCCN1CCOCC1 223340462 ZYNJHCRYWIKLHS-DQEYMECFSA-N 479.650 3.988 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1 223651195 LYIPICJOQARGJH-UHFFFAOYSA-N 472.529 3.964 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 224066207 OTHRWYVDKGVUFC-IBGZPJMESA-N 491.629 3.541 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224736222 HADIEBVPEOIGLL-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224796493 VHDHZDFKXZEREA-JOCHJYFZSA-N 494.057 3.805 0 40 JHAB Cc1cc(I)ccc1N(CCCC(=O)NCC1CCCCC1)S(C)(=O)=O 224836479 QNTAFOBGLQTZDB-UHFFFAOYSA-N 492.423 3.842 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc(OC)c(OC)c1 224843448 WGVWRVNBXHMKGS-GOSISDBHSA-N 452.548 3.657 0 40 JHAB CC(C)Oc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225159584 JKEGPYAIQDGPAB-UHFFFAOYSA-N 477.608 3.836 0 40 JHAB COc1ccc(Cl)cc1NC(=S)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 225224044 UVHSYGMDHAHGEY-UHFFFAOYSA-N 466.003 3.889 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)cc1Cl 225256453 AJELRQHCZUEPQL-LEWJYISDSA-N 455.971 3.836 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225901517 WRISOCQLZPQMOC-SFTDATJTSA-N 497.713 3.608 0 40 JHAB COc1ccc(C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)cc1OCc1ccccn1 257205659 BAAWFUSMPDOPMG-MHZLTWQESA-N 473.529 3.906 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H](c3nccnc3-c3ncc[nH]3)C2)ccn1 257282437 OTUAFKRZZBKAKW-FQEVSTJZSA-N 454.534 3.881 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCCC3)c(Cl)c2)cc1 408635527 DBDQFNHDFYJKCL-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408649864 ALMWMLZPYWLYHL-KLCOADPKSA-N 470.525 3.573 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408652450 ONXOJBDAZPCCHZ-YIFZBPKDSA-N 466.921 3.786 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408655611 HUCGMOLGPJSTDN-OALUTQOASA-N 450.491 3.560 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408663004 NGCVLXWAHKSHAC-FJSPMQPASA-N 478.932 3.834 0 40 JHAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408668789 VNBJEVMRFLTGBD-SFHVURJKSA-N 486.952 3.996 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(C)c2)cc1 408674973 OAQYIQGHAVWHCQ-UHFFFAOYSA-N 464.584 3.505 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)cc1 409095300 HKVAVCGVUBGMFP-DEDYPNTBSA-N 459.458 3.573 0 40 JHAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 409158842 PHDRZZIRYWPQQK-HNNXBMFYSA-N 463.456 3.602 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(OC)c3)n2CC)cc1 409163391 QWBWCGGWOSEAMH-QGZVFWFLSA-N 497.621 3.684 0 40 JHAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4nn(-c5ccccc5)c5c4CCC5)CC3)cc2NC1=O 589510225 MUKVQJURROKNSU-KRWDZBQOSA-N 484.556 3.816 0 40 JHAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc(Cl)c(N3CCCC3)c2)Cc2ccccc21 643554702 NZHPRHYIXJBINX-UHFFFAOYSA-N 499.055 3.898 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccc(Cl)cc1)C2 1549168762 YYVWKMBMFLFRNF-QFIPXVFZSA-N 465.981 3.805 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 634387 HXEBPOHNJIHMLP-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(CC)cc3)n2C)cc1 682079 CQKNWGNIXVRMDY-UHFFFAOYSA-N 454.552 3.864 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 924134 NBYXNLHBXXNHDO-UHFFFAOYSA-N 478.662 3.690 0 40 JHAB O=C(c1ccccc1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 1363972 DZSJHJHWXFAFPV-HXUWFJFHSA-N 466.563 3.541 0 40 JHAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCC(C)CC3)n1-c1sc3c(c1-2)C[C@@H](C)CC3 2448582 PYATWVAWRJKBNU-ZDUSSCGKSA-N 469.640 3.674 0 40 JHAB CCS(=O)(=O)N1CCC(c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)CC1 2732198 KCQPWJGMRBKLPD-UHFFFAOYSA-N 467.020 3.709 0 40 JHAB COc1ccc(C(=O)OCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 3223783 GPXVWPYCMFSFKM-OVKIHRCZSA-N 453.494 3.744 0 40 JHAB COc1cccc(N2CCN(C(=O)c3cc(Br)cc(Br)c3O)CC2)c1 3373304 CWBYXZFMOPFDAU-UHFFFAOYSA-N 470.161 3.888 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 3770627 PPZUREDJQCTIFP-CNSVBDKNSA-N 497.414 3.869 0 40 JHAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)CS(=O)(=O)c4ccccc4)nc3[C@@H](C)[C@H]21 3840003 MRJUXZKWNMHWBW-ODSKQDKFSA-N 488.631 3.809 0 40 JHAB biogenic,in-vitro CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1 6078368 WNTZDQWYZYMTME-UHFFFAOYSA-N 452.580 3.798 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)cc1 6144294 AKIJKNSMSPPMRB-IBGZPJMESA-N 496.585 3.975 0 40 JHAB C[C@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(CCc3ccccc3)c(=O)c2S1 6530151 FNZBTBKCXVVTLH-HNNXBMFYSA-N 481.599 3.982 0 40 JHAB aggregator Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1c(-c2ccccc2)nc2sccn12 8709609 RGRZYIJJIGVECJ-LJQANCHMSA-N 469.636 3.868 0 40 JHAB CSc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 8882495 OLHVZILDXWCPKH-JOCHJYFZSA-N 474.538 3.798 0 40 JHAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1nc2ccccc2[nH]1 9112384 DYXZDMFXXOLNPS-CYBMUJFWSA-N 482.393 3.647 0 40 JHAB COc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CCN(C)CC4)cc3)c(C)c2c1 9125186 IYUDVJPNPKVAPG-UHFFFAOYSA-N 471.579 3.717 0 40 JHAB CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)cc1 9152127 QDHYEBGSLPEART-UHFFFAOYSA-N 456.593 3.802 0 40 JHAB Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cccc(Br)c2)c1 9252571 BDERQBBBMPGNCX-MOPGFXCFSA-N 453.340 3.682 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9404754 HJGHZDLBKYRXEX-UHFFFAOYSA-N 463.515 3.768 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 9468990 YYQRLYDMZKAKLB-UHFFFAOYSA-N 453.524 3.965 0 40 JHAB Cc1nc(-c2ccc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cs1 9512835 QILHGFGIBUGKHM-AWEZNQCLSA-N 473.576 3.585 0 40 JHAB COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)N=C2c2ccccc2)cc1 9553590 MGLWEQWGEBVXRG-RCCKNPSSSA-N 457.486 3.687 0 40 JHAB CC[C@@H](C)c1ccc(NC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9589342 OQOWJDGKAIBIDD-SJORKVTESA-N 463.625 3.735 0 40 JHAB Cc1c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)oc2ccccc12 9592991 ABHNZSXTNIQYMK-UHFFFAOYSA-N 499.570 3.787 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)n2)cc1 9599528 WTIXLTGAWDONKM-IBGZPJMESA-N 487.603 3.871 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 9632753 RZPBNWCKRFBOQH-UHFFFAOYSA-N 472.498 3.555 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c(-c3ccccc3)noc2C)NC(=O)N[C@@H]1c1ccc(OC)cc1 9642614 QFQUQJLABMAJQB-JOCHJYFZSA-N 491.500 3.687 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccccc1C(F)(F)F 9761708 NRBWFZQDHYOVJJ-UHFFFAOYSA-N 482.436 3.504 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N[C@@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9779956 IFDJVJHUIPHPAZ-HSZRJFAPSA-N 477.634 3.952 0 40 JHAB CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nnc1N1CCOCC1 9783491 PPRZJUQAVIWVQO-FQEVSTJZSA-N 480.594 3.506 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1Cl)c1c(C)cc(C)cc12 9925783 LTYWJGMSFWEZBJ-QHCPKHFHSA-N 486.981 3.538 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 10024776 QTFPYWGHNPEWEG-AFMDSPMNSA-N 476.602 3.946 0 40 JHAB Cc1ccccc1CN1C(=O)[C@]2(c3ccccc31)N(c1cccc(Cl)c1)C(=O)CS2(=O)=O 10273661 SDCJFKXNZJEUSW-XMMPIXPASA-N 466.946 3.810 0 40 JHAB COC(=O)c1ccccc1N(C)C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 10665428 JAZNQDRKVFNKKC-UHFFFAOYSA-N 453.545 3.945 0 40 JHAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1 10859148 OKSXQXXKPXXSGJ-SDNWHVSQSA-N 452.507 3.571 0 40 JHAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 12414329 YNYLBBOBRDPWDR-UHFFFAOYSA-N 476.551 3.541 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1 12481408 SBPQZXNVYOLRKW-VXKWHMMOSA-N 453.558 3.591 0 40 JHAB biogenic,in-vitro COc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1 12645785 SPPBZBGVCUGMIY-UHFFFAOYSA-N 461.474 3.929 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(C)o2)cc1 12715108 ZJUNINTXUOIVPO-HXUWFJFHSA-N 483.594 3.584 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2Cl)N(C)C)C(C)C)c1 12781637 LHZJCRYMFZAYGD-YADHBBJMSA-N 461.990 3.531 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12797903 ZBJKQZVVDCVYGI-HSZRJFAPSA-N 453.564 3.764 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1OC 13032910 FBSGPHACWWZVCP-QPJJXVBHSA-N 497.451 3.807 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccc(F)cc2)c1 13503689 FYMYXNSLMZSJSO-UHFFFAOYSA-N 480.515 3.732 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccccc1 13508810 ZPLRGWFSXITNMG-AREMUKBSSA-N 471.561 3.531 0 40 JHAB CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13565515 DGZUPZQEUGSLOU-UHFFFAOYSA-N 476.499 3.913 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccc(Br)cc1 13572143 CPLHDGOQAYIZAB-KGLIPLIRSA-N 478.437 3.687 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)Nc1nccs1 13607109 DHHCXSCCKCOVKY-MFHIXDMVSA-N 458.609 3.661 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCCC1 13674392 ICJNBYYOZWIXMI-UHFFFAOYSA-N 470.422 3.791 0 40 JHAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 13683555 BWIHKBPZAURJHU-UHFFFAOYSA-N 466.390 3.940 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCCCC(=O)c1ccc(F)cc1 14167687 FPJXFRWBJQVSBI-KBOKABMXSA-N 468.934 3.563 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)c1 14212143 SFBOUTZUJVPYFN-SFHVURJKSA-N 469.494 3.700 0 40 JHAB COc1cc(-c2nn(CN(C)Cc3ccc4c(c3)OCCO4)c(=S)o2)cc(OC)c1OC 14245575 VRFKOWCAKHBTSQ-UHFFFAOYSA-N 459.524 3.759 0 40 JHAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 14369957 OZDIFFTVZFNJOM-IBGZPJMESA-N 466.559 3.839 0 40 JHAB Cc1nn(Cc2ccccc2)c2sc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc12 14818993 ATWDQUMUFSNSKH-DEOSSOPVSA-N 459.531 3.567 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)c1ccc(F)c(F)c1 16208084 XXQSOABINIMOTL-HNNXBMFYSA-N 481.517 3.966 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)nc2O)cc1 17308160 NKSSHSGLWCXYHJ-UHFFFAOYSA-N 479.967 3.798 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCOC(C)C)s1 17316764 KMAFZLQWMUTCJI-UHFFFAOYSA-N 467.034 3.650 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)c3nc4ccccc4n32)cc1 19962004 FRHMJBLYNCJNRV-NRFANRHFSA-N 470.485 3.890 0 40 JHAB CCN(CC(=O)N[C@H](C)c1cccc(Br)c1)S(=O)(=O)c1ccc(Cl)cc1 20014110 FOEGNHNOQDUDFP-CYBMUJFWSA-N 459.793 3.991 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1OC 20045873 INWYYGBBGVRCAQ-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COc1cccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 22232646 UUNBTERTSZMRQO-UHFFFAOYSA-N 458.511 3.818 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22351367 MTOJCPRHHPOKSQ-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB COC(=O)c1c(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3c2c(C)nn3C)sc2c1CCC2 22715100 FBOCZACSUNDCIC-UHFFFAOYSA-N 478.578 3.883 0 40 JHAB Cc1ccccc1CNC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22912495 RBNMVESPBLGWEF-UHFFFAOYSA-N 482.934 3.540 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)CCS(=O)(=O)c2ccc(Br)cc2)c(C)c1 23860513 GFYKTYGPFUKLQB-UHFFFAOYSA-N 453.402 3.719 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(Cc3ccc(OC)c(OC)c3)CC2)nc1 23967759 KNUGCQXPYVSYTK-UHFFFAOYSA-N 496.633 3.636 0 40 JHAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 24842284 SCZNHZZHRVBOSB-UHFFFAOYSA-N 470.499 3.924 0 40 JHAB O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 25043219 LVBOKISZMHWSJZ-UHFFFAOYSA-N 494.194 3.608 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)CCCN(C)S(=O)(=O)c2cccs2)cc1OC 25617984 BPIKLNTUKPAAHO-KRWDZBQOSA-N 452.598 3.530 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1C 26865130 YQBRZOWDRSYCTE-INIZCTEOSA-N 478.515 3.680 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1 32678570 NQKDUGBFWBDSRN-UHFFFAOYSA-N 494.602 3.858 0 40 JHAB CCOC(=O)C1=C(CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)NC(=O)N[C@@H]1C 32908110 XOLQOZJYIQIFJX-CYBMUJFWSA-N 495.561 3.703 0 40 JHAB Cc1nn(Cc2ccc(F)cc2)c2[nH]nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)c12 32934704 UMOKWUZDSDCZLG-FQEVSTJZSA-N 486.507 3.828 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)ccc1Cl 32995922 STNXBXARBGZYGP-UHFFFAOYSA-N 476.986 3.568 0 40 JHAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2 35445330 JFXXUKBRAKZFFO-UHFFFAOYSA-N 496.814 3.511 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nnn(C[C@H]3CCCO3)c1=S)CC2 36476272 IODFQNGWEDPKGK-AUSIDOKSSA-N 467.595 3.610 0 40 JHAB CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 38841696 ICHITFXFPPDNBH-VXKWHMMOSA-N 452.551 3.857 0 40 JHAB CCOC(=O)N1CCC(C(=O)Nc2nc(-c3ccc(CCCNC(C)=O)cc3)cs2)CC1 39978266 VQWJJRKNUCIUKP-UHFFFAOYSA-N 458.584 3.686 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(N3CCN(c4ccccc4F)CC3)nc2c1 49006431 GFMNQCTZTCHCFI-UHFFFAOYSA-N 488.519 3.647 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1 57491575 YXPPXGWTTFKQLE-UHFFFAOYSA-N 453.907 3.709 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(NC(=O)NCCC3CCN(C)CC3)cc2)c1C(F)(F)F 58327135 NHYRWMDKINCVNP-UHFFFAOYSA-N 467.492 3.921 0 40 JHAB O=C(c1cnc2ccc(F)cc2c1N1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCSCC1 72328412 OPKJDJSEIYBPLU-UHFFFAOYSA-N 494.592 3.614 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(Cl)cc1 100748944 ZAOVROQWEBYQRC-XWOVPUAZSA-N 461.901 3.937 0 40 JHAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1c(Cl)c(Cl)cc(Cl)c1Cl 102125008 HVHOEFJFQLEWRG-JIQLLMHVSA-N 492.142 3.589 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c12 105871758 LMOLLCBGVUMUMD-WPHMXFNYSA-N 456.612 3.531 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nnc(-c4ccc(C)cc4)s3)C2)cc1 223277749 NHYMZCXMOHGGSH-QGZVFWFLSA-N 472.592 3.562 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 223702521 PNRPATXOENMORK-RTWAWAEBSA-N 451.504 3.575 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223719272 CSPBAVRFVDDNPY-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224045244 FGYCLIDSSKOWKY-HSZRJFAPSA-N 487.666 3.527 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc2c(c1)OCCO2 224163696 SXCRMYCSBDACJK-UHFFFAOYSA-N 452.532 3.504 0 40 JHAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224766798 RDKGGYIXIFGSPG-UHFFFAOYSA-N 498.601 3.506 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225143118 NTXVXRODRLRDSO-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)N(C)Cc1nc(-c2ccccc2)no1)S(C)(=O)=O 225280013 SRYLABTVLUGYBI-UHFFFAOYSA-N 476.986 3.903 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225565491 IONYOPKSZPECPY-XUZZJYLKSA-N 487.666 3.792 0 40 JHAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)cc1Cl 225845464 RZNDXJZEWDFMJY-UHFFFAOYSA-N 471.406 3.624 0 40 JHAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)CCc2ccccc2F)C1)N1CCOCC1 257202106 AKLZYRHVVKLGOM-HHHXNRCGSA-N 486.559 3.834 0 40 JHAB COCc1nc2ccccc2n1CC(=O)N1CCC[C@@H]1c1cccc(C(=O)Nc2ccc(C)cn2)n1 257207848 BJPGVMDZQFUECM-JOCHJYFZSA-N 484.560 3.897 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCOC[C@@H](Cc4cnc5ccccc5c4)C3)c2)cn1 257235826 GZRHCFGKFIXPGV-FQEVSTJZSA-N 469.545 3.552 0 40 JHAB Cc1ccc(F)cc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257272485 NCORMTODHNICOB-SANMLTNESA-N 490.019 3.602 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)cc3)C2)cc1Cl 260743435 PQPVOWNUWHEAIB-SFHVURJKSA-N 481.014 3.807 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 260863449 CAQMFZYRUILSOG-JOCHJYFZSA-N 487.666 3.585 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccccc1C(C)C)S(C)(=O)=O 260951679 YYHMHQMCCLRFSQ-MRXNPFEDSA-N 469.003 3.822 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 408582491 CQYQHLYXRZBHNN-HXUWFJFHSA-N 452.576 3.899 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)cc3)CC2=O)cc1 408654026 GBDALWYORLQNBO-DKLXNKCPSA-N 488.540 3.890 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc1Br 408661351 VNJPRSALLGKKEM-DOTOQJQBSA-N 459.340 3.849 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccccc2)c1 409321416 GLGSKZGYEZHRII-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1 409353869 TWNONTOXUNFHLD-ODLFYWEKSA-N 454.504 3.530 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1C 409382774 OWINAHXMARPJQN-UHFFFAOYSA-N 493.629 3.827 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccccc1 409389864 QCEFSDOCXHYCSI-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccc(Cl)cc1 409393787 YCJDFSAOMNTUOJ-UHFFFAOYSA-N 458.967 3.822 0 40 JHAB CCOc1ccc(NC(=O)CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 517977315 YQUCHHDGDIMVGA-UHFFFAOYSA-N 481.574 3.587 0 40 JHAB Cn1ccc(NC(=O)CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)n1 585272179 LULVUCYQJCHEQO-LJQANCHMSA-N 466.611 4.202 0 40 JHAB O=C1CN(C(=O)CCCn2ccnc2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643566548 ZVFOUVORQFRIOG-UHFFFAOYSA-N 498.967 3.985 0 40 JHAB O=C(NCCCN1CCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584152 GSJFBMOCNHLVCU-UHFFFAOYSA-N 477.653 3.998 0 40 JHAB CCOc1cccc2c1OCCOCCN(C(=O)c1cn(CC)nc1C1CC1)C[C@@H]1CCCN1C2 643589309 PRDXHJPEWOMDJE-QFIPXVFZSA-N 482.625 3.695 0 40 JHAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)Nc4ccccc4Cl)CC3)n3nccc32)no1 1772596473 KKPAOTUOOKMMTC-UHFFFAOYSA-N 454.918 3.793 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3cccc(F)c3F)Cc3ccccc31)N2S(C)(=O)=O 2037949749 ZOWHWWOCYAOUJY-RTWAWAEBSA-N 477.577 3.516 0 40 JHAB COc1ccc(OC[C@@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(C)cc2)cc1 711538 JOCCKXPMBJAPET-JOCHJYFZSA-N 494.569 3.689 0 40 JHAB CN1C(=O)N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 2502280 RCYDNKZMUKJSCE-ZENOOKHLSA-N 463.275 3.957 0 40 JHAB CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5c(C)cccc5n3)c2=O)CCC4)cc1 2687603 JLXXZIUMVNHRDS-UHFFFAOYSA-N 484.581 3.630 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 3275044 PLGJZQJPDRYOAJ-UHFFFAOYSA-N 498.601 3.575 0 40 JHAB COc1cc(CCC(=O)OCC(=O)Nc2ccc(C)cc2Br)cc(OC)c1OC 3275551 FQMKCAZSIPQLQA-UHFFFAOYSA-N 466.328 3.898 0 40 JHAB COc1cc2c(cc1OC)[C@@H]1C[C@@](O)(c3nccc4cc(OC)c(OC)cc34)CCN1CC2 5373832 SZYNDAOHCHSDSO-RXFWQSSRSA-N 450.535 3.850 0 40 JHAB CC(C)CNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6015123 AIYGVZBARPHQLO-UHFFFAOYSA-N 455.555 3.971 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O 8776162 JYWSWMKFNSYEAM-LJQANCHMSA-N 455.319 3.866 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(c2ncccn2)CC1 8860793 LMBCOCXBRXIQAI-UHFFFAOYSA-N 479.009 3.969 0 40 JHAB Cc1c(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c(=O)n(-c2ccccc2)n1C 8861417 ZZEOAIORGNRJBW-SFHVURJKSA-N 461.591 3.912 0 40 JHAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1 8869041 XWDBLVCGQHCNIZ-RMKNXTFCSA-N 482.012 3.833 0 40 JHAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccccc1 8876282 ZNNLHXVZDXQNPK-BKSPAHHJSA-N 465.619 3.882 0 40 JHAB biogenic COc1ccc2c(c1OC)C(=O)N1[C@H]2SC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl 8952109 PEUQONCNQKBLCG-XOBRGWDASA-N 453.347 3.897 0 40 JHAB biogenic O=C(COc1ccc(Cl)cc1)NCCn1ncc2c(=O)n(Cc3cccc4ccccc34)cnc21 9016558 DSEKMEDPOWCWQS-UHFFFAOYSA-N 487.947 3.643 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccc(-c2ccccc2)cc1 9050934 NRDNUQLPHYXBMR-IAGOWNOFSA-N 471.604 3.683 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9056768 XYOIXNHNDOXWEV-MRXNPFEDSA-N 468.560 3.530 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(-n2cccn2)cc1 9245239 SJXAEAICGAEMNV-UHFFFAOYSA-N 454.552 3.698 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccncc4)nc3c2[C@@H]1c1ccc(OC)c(OC)c1 9253756 FMJSOGDQDNPMPJ-HXUWFJFHSA-N 473.489 3.565 0 40 JHAB CCOc1cc(Br)c(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1OCC 9462437 KYNLQFVTCVHZFJ-UHFFFAOYSA-N 486.384 3.854 0 40 JHAB COc1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCC(C)CC3)c2)cn1 9631669 MFWCHRKIPWILMJ-UHFFFAOYSA-N 468.373 3.526 0 40 JHAB C[C@@H](Nc1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9647881 RCVWEKKRPKIUMH-LJQANCHMSA-N 456.612 3.901 0 40 JHAB COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)cc(CN2C(=O)c3ccccc3C2=O)c1OC 9662037 MAMXIOOKOQYVKO-UHFFFAOYSA-N 474.469 3.524 0 40 JHAB COc1ccc(Br)c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 9666535 CBEXYJAHUSETIR-UHFFFAOYSA-N 483.384 3.893 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1 9716548 MHJWTEHQFNZKRJ-UHFFFAOYSA-N 477.030 3.519 0 40 JHAB COc1ccc(Cn2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)cc1 9789266 PIJZEFJMVBHSHE-SFHVURJKSA-N 480.575 3.855 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1OCc1c(C)noc1C 9815453 DPCGGDPFXNMVOY-VQHVLOKHSA-N 481.574 3.938 0 40 JHAB COc1ccc(C(=O)C2CCN(C(=O)[C@H](C)NC(=O)c3ccc(Br)cc3)CC2)cc1 9983887 MANMEPWMDQNHDY-HNNXBMFYSA-N 473.367 3.698 0 40 JHAB CNS(=O)(=O)c1ccc(Br)c(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c1 11074274 DTWULZDBGRINLW-UHFFFAOYSA-N 474.380 3.768 0 40 JHAB CCCCn1c(SCC(=O)N[C@H](CC(C)C)C(=O)OC)nc2sc(C)c(C)c2c1=O 11513418 ULMFOKWESIYKOP-OAHLLOKOSA-N 453.630 3.671 0 40 JHAB CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c1 12521286 AHDPFFXOTGKBPQ-UHFFFAOYSA-N 462.543 3.716 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 12554352 GFFFLXMOAMWNSS-GJZGRUSLSA-N 487.603 3.996 0 40 JHAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C 12624102 GNRKWEMUZBHLIS-UHFFFAOYSA-N 464.540 3.965 0 40 JHAB O=C(c1ccncc1)N1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)CC1 12739609 LFKASTCRRSUZRS-UHFFFAOYSA-N 465.966 3.658 0 40 JHAB CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12872343 FKDZOTCHRIOYNW-IBGZPJMESA-N 454.564 3.963 0 40 JHAB O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1)c1ccco1 13114218 SLCRHAXRWFWSMU-UHFFFAOYSA-N 493.585 3.557 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NCCc1ccccn1 13138040 RFPKDIVYYSWPBI-UHFFFAOYSA-N 463.481 3.803 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1Cl 13563390 JKDHQKREQRFXPO-WMVQRKQLSA-N 467.031 3.834 0 40 JHAB O=C(NCc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 13608130 DKBGHZIRGOAZMK-UHFFFAOYSA-N 485.418 3.715 0 40 JHAB O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)S1 13880980 GTHGZUHKLOOZHS-NVNXTCNLSA-N 481.267 3.892 0 40 JHAB O=C(CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Nc1ccccc1Br 14200008 UKUITRKPEFFVEW-NRFANRHFSA-N 480.362 3.545 0 40 JHAB Cc1c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)sc2nc3n(c(=O)c12)CCCCC3 14245748 QFFNESQSTRQZTC-IBGZPJMESA-N 451.548 3.670 0 40 JHAB O=C1NC(c2ccc(C3=N/C(=C\c4ccc(F)cc4)C(=O)N3)cc2)=N/C1=C\c1ccc(F)cc1 16400280 LFGHYHXTLSDZRP-JZTLMNBPSA-N 454.436 3.800 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3c(F)cccc3F)c12 16993052 MRBWZKPMKZOMRD-AWEZNQCLSA-N 486.500 3.568 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2)C1 17364348 QBHIWSFGSKDEFS-OALUTQOASA-N 493.633 3.783 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1 18104069 TXOQOVGJIPFORD-UHFFFAOYSA-N 460.556 3.632 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 19236991 CMSWWTUWXJFMDN-GGLGADRISA-N 458.489 3.653 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(Cl)cc3)ccc2s1 20016047 SKBMYQUOTCFLOO-LLVKDONJSA-N 452.941 3.647 0 40 JHAB CC1(C)CCCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)C1 20038074 ZGUKHSCHHPYMIX-UHFFFAOYSA-N 457.434 3.640 0 40 JHAB CN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)s1 20154307 NFLPOPPKGHRVOP-UHFFFAOYSA-N 457.293 3.789 0 40 JHAB Cc1cc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)ccc1Br 20236975 LGOHODJFVSLUDL-UHFFFAOYSA-N 476.190 3.925 0 40 JHAB CCOCCCNc1nc2c(S(=O)(=O)c3c(C)cc(C)cc3C)nnn2c2ccccc12 20356008 SLXGVJZVSKRNDR-UHFFFAOYSA-N 453.568 3.874 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 20560198 HZMKIRHBZXVFOT-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22229007 MSCAFVOGRHXMQL-UHFFFAOYSA-N 478.014 3.557 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 22572273 HEGFVVZRGFQFQE-UDWIEESQSA-N 463.515 3.879 0 40 JHAB CCCCOc1ccc(C(=O)[C@H]([C@@H](c2ccccc2)N2CCOCC2)N2CCOCC2)cc1 22580853 SNGHKPGBEIVJPH-FTJBHMTQSA-N 452.595 3.823 0 40 JHAB Cc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)c(C)n2n1 26198368 NWNNERQEIXLJJT-UHFFFAOYSA-N 450.539 3.998 0 40 JHAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(C(C)(C)C)cc4)sc3nc2=O)cc1 26896319 LTKJYDHVPMFWFN-CJLVFECKSA-N 461.587 3.736 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1OC 35395066 NYWUVSPQXKGNMI-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB COc1ccc(CNC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)cc1 38654183 SWNFKPBQWNUQNJ-UHFFFAOYSA-N 476.558 3.812 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1 40012712 YKIKXGARCDSVGO-UHFFFAOYSA-N 464.518 3.906 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(OC)cc(OC)c4)cc3)CC2)cc1 40717516 PAWSCDVCVOKTJE-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 40914574 IKXOJNAQUMCNNJ-UHFFFAOYSA-N 489.615 3.620 0 40 JHAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 57641252 DRLMYAJNPULDOL-RBBKRZOGSA-N 494.596 3.533 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)c1C 58169755 QKNHRBNFUNOBKR-UHFFFAOYSA-N 455.558 3.931 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(C)cc3)n(Cc3ccc(F)cc3)c(=O)c21 64817373 QCPSAIGVYANUGE-UHFFFAOYSA-N 479.581 3.826 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1cccc(F)c1 67219003 RKLICWQFCCKUCZ-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB C[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c3s2)C1 67226006 CIJGQLXZINBJHJ-GFCCVEGCSA-N 451.474 3.747 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(C)cc1 67237022 MHJNXIFCGBVVJO-UHFFFAOYSA-N 462.531 3.848 0 40 JHAB C[C@H](NC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)c1ccccc1 67318637 VFHKAQBUJFYKHQ-KRWDZBQOSA-N 451.486 3.991 0 40 JHAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NCc4ccccn4)[C@H](O)[C@H]3[C@@H]2C)cc1 67898880 DPDRROPTWLLZAQ-BEFSUNGCSA-N 493.648 3.964 0 40 JHAB biogenic,in-vitro C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 89574047 ADSQPMCXCXJWQF-IBGZPJMESA-N 467.566 3.826 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(OC)cc1 222541625 RUDDDNSGKFOFTR-XMMPIXPASA-N 450.510 3.599 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Br)cc1 222781507 QUNZUERHBYSAIX-OAHLLOKOSA-N 465.413 3.854 0 40 JHAB COc1ccc(CCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1OC 223197649 MBRBYSOJCNBRHW-UHFFFAOYSA-N 483.030 3.961 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223702709 PLONHEICBUTLNO-RTWAWAEBSA-N 451.504 3.575 0 40 JHAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223964941 PRDNJUIFAPMBOK-XZOQPEGZSA-N 472.578 3.538 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 224063089 PVUJOAOXNDCIRD-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC 224406188 NWZFWIDQGCSFLK-SFHVURJKSA-N 478.611 3.916 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224682163 KBDRLVLDBQWWFF-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O)CC(C)(C)O2 224730526 QPHUMTVTSJFTKA-LJQANCHMSA-N 476.595 3.669 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224753078 GJWYRCFMOPLUFQ-OAQYLSRUSA-N 487.666 3.828 0 40 JHAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224891092 MVWXEXBEWCUUFS-UHFFFAOYSA-N 454.539 3.659 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225068108 NUDXTGISMBHLIE-RBBKRZOGSA-N 487.666 3.710 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)C2)cc1 225530011 QIYKBNSRKVKKOH-GOSISDBHSA-N 488.997 3.758 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)s1 225570306 XTPUORKCZQICES-UHFFFAOYSA-N 454.643 3.529 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C)ccc2O3)cc1Br 225817443 JSQPSUYOOKYNKT-UHFFFAOYSA-N 480.380 3.955 0 40 JHAB FC(F)(F)c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015984 FZTCTYKMFIEOPZ-UHFFFAOYSA-N 480.497 3.694 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C2(Cc3ccccc3F)CCOCC2)CCN1C(C)=O 257270501 MUMIVPLWTIXEJI-QHCPKHFHSA-N 454.542 3.606 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccc4ccccc4c3)C2)cc1 260932810 NBERHRWUNLTWHZ-QFIPXVFZSA-N 452.576 3.744 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccc(OC(=O)c2ccco2)cc1 408643665 GKDRBIKYJXMVHX-MRXNPFEDSA-N 467.861 3.931 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)c1 408655998 FANKGWOZCGRFCG-RTOPAQNCSA-N 462.502 3.610 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408667350 SRLCRNWRWSBAIU-UMWDTMKUSA-N 474.513 3.582 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1Cl 408668508 UZEQSIUPCWRKIE-WWLNLUSPSA-N 464.905 3.755 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)cc1 409019043 OPRCGPBNROSRFL-DEDYPNTBSA-N 459.458 3.573 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cn(CC)c4ccccc34)c2=O)=N1 409029387 AIGDIOKXZOEWLE-WLGHQHAYSA-N 471.582 3.773 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)c1 409093562 AJFSRKGFGFALIL-OVCLIPMQSA-N 464.703 3.648 0 40 JHAB COC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21 409125585 BGVAVNYHWCNKPF-GRSHGNNSSA-N 467.478 3.628 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)c1 409165377 XIHSSOHQBJOTCZ-UHFFFAOYSA-N 467.595 3.673 0 40 JHAB O=C(O)Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21 409231848 MVSIWPWPGJOOBK-QGMBQPNBSA-N 453.451 3.540 0 40 JHAB FC(F)(F)c1cc(NC2CC3(CCN(Cc4ccnc(N5CCOCC5)c4)CC3)C2)ncn1 585103802 QVZLSJZTXUAIAK-UHFFFAOYSA-N 462.520 3.584 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccccc2Cl)no1 604418695 JZCBCDBDQFCWOT-YFBXQHAESA-N 466.925 3.549 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)c2ccccc2N2C(=O)c4ccccc4[C@@H]12)CC3 604419660 OUOVERPAKCLPPU-MHZLTWQESA-N 492.535 3.876 0 40 JHAB biogenic Cc1c(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)c(-c2ccccc2)nn1C 643575961 AIWRFXJMSPTMJU-UHFFFAOYSA-N 490.604 3.704 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2ccc(Br)cc2)c1=O)Nc1ccc(Cl)cc1 1775966614 PHEFPJKFVQZGCJ-UHFFFAOYSA-N 458.703 3.637 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)o2)cc1 922252 FURNCHFZPJIXKQ-MRXNPFEDSA-N 486.619 3.837 0 40 JHAB Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 925022 WVLSACCQVNPRCH-UHFFFAOYSA-N 491.598 3.936 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(OC)cc4)cc3C2=O)cc1 990587 LUAUFBSAXYBUIR-UHFFFAOYSA-N 487.464 3.712 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1ccc(Br)cc1 993114 CDXPVXMZKPTTMX-UHFFFAOYSA-N 453.141 3.778 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 1461450 QDWYHXSAELHADU-DWYHVSQESA-N 488.540 3.745 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1 3308449 RPLJZGVVJGXYJJ-RUZDIDTESA-N 459.571 3.642 0 40 JHAB COCCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl 3374179 QQRUMUBXIZHNFI-AATRIKPKSA-N 460.745 3.519 0 40 JHAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 3488191 IBCOZXCNQUMXHA-UHFFFAOYSA-N 474.469 3.502 0 40 JHAB CC(=O)N[C@@H]1[C@@H](O)O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 5339553 BMOPHWKYXVHVMF-NGMHNTOLSA-N 491.584 3.596 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(OC)cc1)n2CC 6144097 KVRJPJUAYNACMC-UHFFFAOYSA-N 476.624 3.826 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nnnn3-c3cccc(F)c3)n2)cc1OC 8750462 RWZFQLQSWDOEBD-UHFFFAOYSA-N 472.527 3.673 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)cc1OC 8810807 PSWBWJYTMSFMGQ-UHFFFAOYSA-N 476.501 3.755 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(=O)n2C2CCCCC2)sc2c1CCC2 8816121 VBCMDBQADBWLRM-UHFFFAOYSA-N 450.586 3.534 0 40 JHAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)cc(I)c1O 8837926 IQHOMKCWHTWDFO-MRXNPFEDSA-N 485.347 3.874 0 40 JHAB COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1OCC(C)C 9252611 CUUMPEAOXUGFHX-RPWUZVMVSA-N 476.577 3.963 0 40 JHAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCn3nnc4ccccc4c3=O)[C@@H]2c2cccs2)cc1 9283642 CCOVHUVHRLQVHZ-AUSIDOKSSA-N 474.542 3.847 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccsc3)cc2)c(=O)n(-c2ccccc2)n1C 9335856 MIWXNNODSPAQKT-UHFFFAOYSA-N 496.614 3.619 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)CSC3)cc1 9363797 QRYKIGFQGCWXEW-UHFFFAOYSA-N 486.619 3.911 0 40 JHAB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 9467129 JBRXIUQVAUUBOU-UHFFFAOYSA-N 451.504 3.726 0 40 JHAB CC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9508480 KYSZDKOZPORNOU-UHFFFAOYSA-N 496.054 3.994 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c1 9578680 JMKKYPGXGQZDJE-UHFFFAOYSA-N 478.553 3.584 0 40 JHAB CCCOc1ccc([C@H](C)NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OCCC 9584102 CZSJUUFWIXWQSG-KRWDZBQOSA-N 463.600 3.515 0 40 JHAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 9698523 SNBOJCWIZLMWFT-INIZCTEOSA-N 459.351 3.802 0 40 JHAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 9699377 FYRNTQBMUVGXFN-UHFFFAOYSA-N 455.515 3.552 0 40 JHAB Cc1nc2cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)ccc2n1-c1ccccc1 9715219 XWHRNDLDEZSROO-UHFFFAOYSA-N 466.588 3.542 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CC[C@@H](C)Sc4ccccc43)C2=O)cc1 9766368 YZSNRXWWBGRAMK-CRICUBBOSA-N 467.591 3.856 0 40 JHAB CCOc1cc2c(cc1CNC(=O)c1ccc(OC)c(S(=O)(=O)NC3CCCC3)c1)O[C@H](C)C2 9779282 BLZPXWUWYLGMRP-MRXNPFEDSA-N 488.606 3.568 0 40 JHAB Cc1cc(NC(=O)c2ccc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)cc2)ccc1Cl 9794435 YSQWKDLLAZBWDP-UHFFFAOYSA-N 485.993 3.895 0 40 JHAB Cc1ccn2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(-c3ccc(F)cc3)nc2c1 9798504 YMEIKFPZIVCQPB-UHFFFAOYSA-N 494.548 3.722 0 40 JHAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1 9856754 OWFLRSNKPCHJFE-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCn3ncc(=O)c4ccccc43)ccc2C)c1 9883492 QTHMMYHHNDKHMO-UHFFFAOYSA-N 476.558 3.843 0 40 JHAB CCOc1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C1=O)O[C@H](C)C2 11077244 NOMDVKDIYLQWCU-DXPJPUQTSA-N 465.550 3.938 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11449932 DKIRUNDVVQJZTK-UHFFFAOYSA-N 493.054 3.846 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 12481588 HWXZSLWUQNWHRZ-OALUTQOASA-N 467.532 3.567 0 40 JHAB biogenic,in-vitro COc1ccc([C@H](CNC(=O)CSc2nncn2-c2ccccc2F)N2CCCCC2)cc1 12516881 KQWVSZSEEVGUHZ-QFIPXVFZSA-N 469.586 3.851 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(C(=O)C3CC3)CC2)cc1OC 12697850 ZDSRGYSDKARJMM-ACCUITESSA-N 486.572 3.651 0 40 JHAB O=C1N[C@@H]2CS[C@@H](CCCCC(=O)OCc3ccc(C(=O)Nc4ccccc4)cc3)[C@H]2N1 12779952 FEZACHQFTVYVRQ-URVUXULASA-N 453.564 3.708 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)/C=C/c2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1 12782980 OSNAXEQFGVFNAT-BUHFOSPRSA-N 460.534 3.697 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)COc1cccc(-n2cnnn2)c1 12821057 HRBLXTQUYIYMEQ-UHFFFAOYSA-N 468.311 3.722 0 40 JHAB O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12928077 QVVYJDNPQLWGMZ-UHFFFAOYSA-N 453.898 3.780 0 40 JHAB CCOc1ccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)C(C)C)cc1 13040774 GUTHTGZDNRXUHV-HSZRJFAPSA-N 458.002 3.838 0 40 JHAB C[C@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)Nc1cccc2ccccc12 13061613 WBDJVYACFLPPFB-ODCWNRFASA-N 477.542 3.714 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13065295 RMKOQFIVIBSTGU-DEOSSOPVSA-N 474.609 3.974 0 40 JHAB COc1ccccc1C(=O)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 13083917 HAHNUAZCFCWHRG-LJQANCHMSA-N 496.589 3.550 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NCC(=O)Nc4ccc(F)c(F)c4F)c(=O)c23)s1 13115250 VAZUVBMEPRLNQZ-UHFFFAOYSA-N 492.504 3.667 0 40 JHAB Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C 13498901 SNAPQADSODYHIU-LSQMVHIFSA-N 494.640 3.689 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500246 FQPLZEAGPJGOKR-UNMCSNQZSA-N 452.603 3.956 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500562 XDHVXANRYYPIJV-JOCHJYFZSA-N 454.619 3.858 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506123 ABKZOQVHSSHFJO-OAQYLSRUSA-N 471.604 3.961 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 13670688 KTFNWAUSFYIECP-UHFFFAOYSA-N 456.495 3.755 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Cc1ccccc1 14094399 JXPHCWTYLZIAPM-UHFFFAOYSA-N 454.523 3.690 0 40 JHAB Cc1nn(CC(=O)Nc2ccc3ccccc3c2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14164481 IILOTEHGXPNWSD-UHFFFAOYSA-N 452.536 3.706 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)CNC(=O)NCc3ccccc3)c2C)cc1 14702976 JWAPQJWNQSWDGZ-UHFFFAOYSA-N 477.561 3.582 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C)N1C(=O)COc2ccccc21 15019068 KCKKOLGNQTWIBG-CYBMUJFWSA-N 457.943 3.686 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 15022992 XIVAOQPFGMJWDB-AWEZNQCLSA-N 475.920 3.692 0 40 JHAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 16695061 DGYZSAYNFFZRKQ-GZMUKRDFSA-N 461.562 3.740 0 40 JHAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CCC)cc1 17269627 VORPAHBQNPOTJB-UHFFFAOYSA-N 479.624 3.718 0 40 JHAB COc1ccc([C@@H]([C@@H](C(=O)c2ccc(C(C)C)cc2)N2CCOCC2)N2CCOCC2)cc1 19365966 ALRDOVIOJICJND-UIOOFZCWSA-N 452.595 3.776 0 40 JHAB COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C(F)(F)F)c1)c(=O)n2-c1ccccc1 19625455 KTMXJTYXIJXUMP-UHFFFAOYSA-N 469.419 3.710 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20012935 YHHBJMJAFPUKGT-UHFFFAOYSA-N 470.391 3.992 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1OC 20040981 PFDLVEFSNJRKDO-UHFFFAOYSA-N 454.548 3.767 0 40 JHAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3cc4c(cc3c2=O)OCCO4)cc1 20326524 VFCJROOWEGADNX-UHFFFAOYSA-N 498.491 3.680 0 40 JHAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NC[C@@H]2CCCO2)c2ccccc23)c(C)c1 20356004 NCUYBIHBIFAOKJ-KRWDZBQOSA-N 451.552 3.626 0 40 JHAB O=S(=O)(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 20494052 LVCWREFRMFWEDQ-UHFFFAOYSA-N 482.381 3.587 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1Cl 20582686 GWUIXYCITLRVNZ-UHFFFAOYSA-N 460.968 3.975 0 40 JHAB CCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)c1 21279162 YECVBFYSDWZMST-UHFFFAOYSA-N 475.592 3.587 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1 22271500 ZVZKOWQOJAHJLD-JOCHJYFZSA-N 460.502 3.892 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1 22271506 HXDKMVJNGIYCJZ-OAQYLSRUSA-N 460.502 3.892 0 40 JHAB COc1cc(CN(C(=O)COc2ccccc2Cl)C2CCCCC2)ccc1OCC(N)=O 22568549 SNEYGLFZSPQSCH-UHFFFAOYSA-N 460.958 3.953 0 40 JHAB CCOc1cc(CN2CCN(CC(=O)N(C)C)CC2)cc(Br)c1OCc1ccccc1 22791366 SCSNKWBOTWMJMV-UHFFFAOYSA-N 490.442 3.633 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 22851671 KIDHZGWVUJOHFF-QHCPKHFHSA-N 497.592 3.705 0 40 JHAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22927217 STJCUSZWXXBARR-QGZVFWFLSA-N 467.639 3.635 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(Br)ccc2Cl)N2CCOCC2)cc1 24601347 CVGYTYQXOFXQCL-IBGZPJMESA-N 453.764 3.914 0 40 JHAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1 24606328 DQBTXGDWNDIIDK-UHFFFAOYSA-N 477.048 3.991 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(N(CC)S(C)(=O)=O)cc2)sc2c1CCCC2 26111441 JPJATIKATQFLLE-UHFFFAOYSA-N 450.582 3.842 0 40 JHAB COc1cc(/C=c2/sc3nc([C@@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)ccc1OC(C)=O 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487.379 3.927 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33600786 OXADJOOVAFZDJE-OAHLLOKOSA-N 469.567 3.537 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(Cl)ccc1F 36594135 UNEYRZGGZHGMNS-TZIWHRDSSA-N 456.905 3.644 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)c(OC)c1 38487321 RGHLVIDLXRIWIA-UHFFFAOYSA-N 484.512 3.635 0 40 JHAB COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCN(C(=O)C4CC4)CC3)o2)cc1 40488421 YGVXVSGDOZQHST-UHFFFAOYSA-N 481.574 3.550 0 40 JHAB O=C(Nc1cnc2ccccc2c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 48286481 POJMKFOLDKWRKQ-HNNXBMFYSA-N 466.382 3.851 0 40 JHAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(C(=O)N2CCC[C@@H](C)C2)CC1 48375198 OIQSPPCDRVGGAS-DVECYGJZSA-N 496.677 3.583 0 40 JHAB COc1cc(CNC(=O)c2sc(-c3nnn(-c4cccc(OC)c4)c3C)nc2C)cc(OC)c1 49002364 SMSILTMAWNHOOC-UHFFFAOYSA-N 479.562 3.963 0 40 JHAB CCn1c(CN(C)[C@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 58170551 ZHDXFQOIIIIPLP-QHCPKHFHSA-N 468.623 3.587 0 40 JHAB CC(C)c1noc(-c2cc(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc23)n1 67317767 HTASNDYXLWCPSW-UHFFFAOYSA-N 475.524 3.663 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1 95548111 BVIQCUORMWXTSD-UHFFFAOYSA-N 492.620 3.875 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1 97880495 FEVRATVSVFCBHX-UHFFFAOYSA-N 499.615 3.696 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@@H]1c1ccc(OC)c(OC)c1 103828775 RLDQJZYCZVQNFF-JOCHJYFZSA-N 469.563 3.913 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)N[C@@H]1CCCC[C@@H]1C 105697177 WAAJOSBGKVCLEO-NPPFBWRTSA-N 458.580 3.752 0 40 JHAB CC(C)CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222737287 RIVOJUWAMFWPIV-OAQYLSRUSA-N 499.677 3.640 0 40 JHAB CCOCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222809224 IYRPBMLFOAOYOF-SFHVURJKSA-N 477.001 3.860 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223124103 CUJRBBDOPOOWBA-NRFANRHFSA-N 487.666 3.607 0 40 JHAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223194604 KEQOMJJLQYNLQO-BJKOFHAPSA-N 465.598 3.706 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223766249 CCAGHDPPXLGXFK-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@@H](C)C(=O)NC1CCCC1 223786099 CJKBWSXUVBAEEH-QFIPXVFZSA-N 499.677 3.872 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224063641 PYDYGWSNEFIPAX-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224995612 RWFFGTWOLXNKNW-AWEZNQCLSA-N 472.394 3.623 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225181540 FMGRXRYEJKNSTP-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@H]4CC[C@@H](OC(C)=O)[C@]4(C)CC[C@]3(O)[C@@]2(C)[C@@H](OC(C)=O)C1 257348318 DINVVYUMTHIWBX-CITFYLRPSA-N 450.572 3.549 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1C 408589355 HEMYRCALAMQEST-UHFFFAOYSA-N 452.960 3.849 0 40 JHAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1ccnc1 408625538 XHBCPAPCHYKMSH-UHFFFAOYSA-N 481.405 3.587 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1 408638865 UFIZQYGVXPIUEB-HXUWFJFHSA-N 467.518 3.821 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@H]2C1 408647252 WTXGXZAOZOJFMD-SSKFGXFMSA-N 462.477 3.630 0 40 JHAB 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)c1ccccc1 408664045 YPPKQRURLDPMJI-BQLROHOASA-N 460.917 3.633 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1 408666717 ROIVZFLRGZWDBE-ARBPTSGCSA-N 462.502 3.610 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 409029345 ZQXSVACFKFMOBN-UHFFFAOYSA-N 493.025 3.954 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1 409029564 ATSPAQXYUZXPGG-YJADQXIJSA-N 480.561 3.725 0 40 JHAB Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1N 409171293 ZPAMVRFIQLMARV-UHFFFAOYSA-N 479.347 3.611 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2CC)cc1 409173754 RGNJIOREFYIWLS-UEXGIBASSA-N 487.670 3.731 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2)C3=O)cc1 409177411 AANYOFNIHJEQDB-UHFFFAOYSA-N 457.438 3.761 0 40 JHAB CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O 409195031 SOQWOMGXPVTSJS-OQLLNIDSSA-N 452.223 3.532 0 40 JHAB CC(C)N1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3cccc(F)c3)CCO2)C1=O 643557436 SSTQXBGKVJAYIZ-MUUNZHRXSA-N 498.595 3.845 0 40 JHAB O=C(NCCN1CCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583491 DMTSDCQPHRFIKZ-UHFFFAOYSA-N 463.626 3.608 0 40 JHAB COc1ccc(N(CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)C(C)=O)cc1 725185 JFIHUYSTNZJTQO-CVQXOBEKSA-N 452.510 3.898 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1c1ccccc1 1780893 APINEEKRTLUYPC-VSOJJGFOSA-N 472.566 3.615 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 2146179 FJFYYNDGTUFNEP-ZDUSSCGKSA-N 487.969 3.871 0 40 JHAB CCCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OC 2398089 PHRROMKYLHHDAY-KQWNVCNZSA-N 495.576 3.757 0 40 JHAB Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 3217925 XAONARQIJVQFDD-UHFFFAOYSA-N 476.558 3.562 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)c1 3459409 GLXCAJWISHFFGH-UHFFFAOYSA-N 464.543 3.648 0 40 JHAB O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4544760 JOAHVPNLVYCSAN-IFOBJOEFSA-N 464.445 3.989 0 40 JHAB COc1cc2cc(CN(CCCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 6135713 MFQIZDNPKVCLIC-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1C 6144336 YTCCPVUIABNJNG-IRXDYDNUSA-N 458.580 3.766 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 6507128 OWJZCJOLZDPJTC-HSZRJFAPSA-N 474.521 3.668 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 6550602 RMMJBQBJGCONKH-XMMPIXPASA-N 476.556 3.988 0 40 JHAB aggregator CCCc1n[nH]c2c1[C@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2 8568292 ABWDTYLKETYYHL-VWLOTQADSA-N 478.936 3.584 0 40 JHAB COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)sc2C)cc1 8685384 ICYFQHGEAKLFCQ-UHFFFAOYSA-N 497.573 3.626 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 8719246 ACTZXIGMHBQZCT-UHFFFAOYSA-N 465.579 3.772 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 8790286 SUHGKOAJSWFQHX-OFVILXPXSA-N 451.482 3.683 0 40 JHAB biogenic O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Cl)c(C(F)(F)F)c1 8847805 YQPPAMYJWAVNFC-CQSZACIVSA-N 454.832 3.889 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C)N[C@]3(C(=O)N(C/C=C\c4ccccc4)c4ccccc43)[C@@H]2C1=O 8868119 MBDBZKCQRBCWCM-HOWXPPTCSA-N 493.563 3.748 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(NC(=O)c3cccnc3)(C(F)(F)F)C(F)(F)F)sc2c1 8968876 OFOCMGVOELYOBP-UHFFFAOYSA-N 498.430 3.758 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O 9041070 XWTQDBCDFQHTNA-UHFFFAOYSA-N 463.515 3.949 0 40 JHAB Cc1ccc(S(=O)(=O)NC(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 9043369 XZOHOMINNVEDTD-UHFFFAOYSA-N 473.963 3.592 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccc(C(F)(F)F)c1 9090922 SNQNEAMKNNZAJJ-UHFFFAOYSA-N 483.512 3.579 0 40 JHAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1 9210738 GHMWCAQWZFEITI-INIZCTEOSA-N 479.968 3.785 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccc(O)cc3)CC2)nnc1-c1cccnc1 9221144 MIUBIDJUQPGMMB-UHFFFAOYSA-N 486.601 3.784 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccccc1 9303265 ODOUJMMLONIHKK-UKRRQHHQSA-N 458.613 3.982 0 40 JHAB CC(=O)N1C[C@@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)Oc2ccccc21 9478404 QTESRTPISKSDMR-FQEVSTJZSA-N 454.914 3.941 0 40 JHAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2 9631262 FZPMRGIURLPIPR-UHFFFAOYSA-N 457.311 3.559 0 40 JHAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)ccc2N1S(C)(=O)=O 9642179 PHIDPSOOOMFHGO-MRXNPFEDSA-N 465.579 3.634 0 40 JHAB C[C@H](OC(=O)/C=C/c1ccco1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9662617 LRZUBSFZOGQJIN-VSGCLNPGSA-N 466.943 3.691 0 40 JHAB O=C(NC1CCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1 9670136 LMGOYQLLUBMEBW-UHFFFAOYSA-N 463.987 3.650 0 40 JHAB COc1ccc(C)cc1CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9831822 LARCRCLIZWITFL-UHFFFAOYSA-N 468.531 3.506 0 40 JHAB Cc1nc(COc2ccc(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)cc2)no1 9914248 SUBXFAPOKGBLRX-UHFFFAOYSA-N 460.284 3.823 0 40 JHAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccccc1OCC 9969292 QWLGGXGYPBXKHW-HXUWFJFHSA-N 496.944 3.523 0 40 JHAB COc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1 10219444 IEAXYNFYGKYQGZ-UHFFFAOYSA-N 475.636 3.680 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11083282 GJTBVZZQWPVRDK-UHFFFAOYSA-N 472.998 3.642 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCc3ccccc3)c12 11696235 XQABZAVJKGVSHY-GOSISDBHSA-N 480.615 3.800 0 40 JHAB CCCn1c(N2CCN(C(=O)c3ccccc3F)CC2)nc2sc3c(c2c1=O)CCCC3 12390818 OELNYQCDTJIZMM-UHFFFAOYSA-N 454.571 3.848 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 12489752 CYUDVOJKCRATNG-ZJSXRUAMSA-N 495.576 3.687 0 40 JHAB CCN(Cn1nc(Nc2cccc(Br)c2)sc1=S)[C@H]1CCS(=O)(=O)C1 12521830 DFBLMXMOYLIOCZ-ZDUSSCGKSA-N 463.448 3.647 0 40 JHAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12676408 SGHQQEYKMLARQF-UHFFFAOYSA-N 484.647 3.899 0 40 JHAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)NC(=O)Nc2ccccc2F)CC1=O 12780323 XNNKLPQQOIDFAY-HZPDHXFCSA-N 455.486 3.584 0 40 JHAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 12813735 GTCOXZNUNKDQPP-UHFFFAOYSA-N 490.029 3.934 0 40 JHAB Cc1ccc(CNC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 12914425 RHHPMWKBJFNTES-UHFFFAOYSA-N 473.602 3.977 0 40 JHAB COc1cccc(NC(=O)[C@H](c2ccccc2)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c1 12930495 DJWUZGKDZXJNLL-RDGATRHJSA-N 496.633 3.680 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 12977271 MBDPCEXVRRLDLJ-UHFFFAOYSA-N 452.399 3.565 0 40 JHAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(OC)c1 13003294 NNMQEQZFENAYKL-XBXARRHUSA-N 485.389 3.557 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13108893 VTECYEYXRNXTMZ-UHFFFAOYSA-N 452.580 3.845 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1C 13646617 OFBDNZOPKPIMRJ-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1 14092967 ZFXHBQCVVMDWOM-UHFFFAOYSA-N 494.013 3.994 0 40 JHAB CC(C)CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135585 QDYDHBUHRBVWSS-UHFFFAOYSA-N 467.429 3.845 0 40 JHAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 14369876 LGWOOLWZAUICEN-LJQANCHMSA-N 466.559 3.839 0 40 JHAB O=S(=O)(c1cc(Br)ccc1Br)N1CCN(Cc2ccccc2)CC1 16089107 MUYKCJOXLRCJQA-UHFFFAOYSA-N 474.218 3.718 0 40 JHAB COc1ccccc1N([C@@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 16698950 YGWBZSUREJHMDV-LBPRGKRZSA-N 450.866 3.611 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nc(SC)c(-c3nc(-c4cccc(C)c4)no3)c2N)c1 16840416 YJWSDWWYUYYNPF-UHFFFAOYSA-N 480.550 3.869 0 40 JHAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@@H]1C[C@@H](C)CCN31 17044478 IKPNHQIOFCEZNE-HPYKGQJFSA-N 468.557 3.969 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19941588 LNTVNJYUUVAWNB-VWLOTQADSA-N 485.636 3.875 0 40 JHAB O=C(Nc1c(F)cccc1F)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20106713 PVJZKOAGCLHKST-UHFFFAOYSA-N 473.339 3.908 0 40 JHAB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 20437288 GGSTUHIKEGIRMV-VDNWNZSNSA-N 486.753 3.534 0 40 JHAB CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 20917738 JUCMHHKAAWRXTK-BYINCCNUSA-N 473.938 3.591 0 40 JHAB CCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1 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0 40 JHAB O=C(Oc1ccccc1)N1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1 40151733 NOGCFNQFIOAVEJ-UHFFFAOYSA-N 455.942 3.535 0 40 JHAB O=C(Nc1cc(CC2CCCCC2)n[nH]1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 40155352 KLZYEWLEMDSBRE-UHFFFAOYSA-N 466.554 3.850 0 40 JHAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccco3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)c1 41104884 QASDROXAYJFLPE-HNNXBMFYSA-N 496.545 3.629 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F)C(=O)OC 43735318 KGOQUXBMIMUHTA-SDDDUWNISA-N 467.339 3.556 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)c1 57426839 XPFWUGDRYREQAU-UHFFFAOYSA-N 455.923 3.574 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641963 YWMKXDHSFCOTFR-VWLOTQADSA-N 490.608 3.940 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1OC 64985853 YCFLZDCRUNTKDQ-DEOSSOPVSA-N 482.558 3.916 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C)cc3)Oc3cc(C)ccc32)cc1 64986350 REPDWRMLTXULSJ-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1C 107767932 WGSJZWKTCYKLEC-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1OC 109047117 RAORLTCUASBNKU-IBGZPJMESA-N 468.575 3.600 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)c(Br)c1 223404184 LTCDXRCQUDGEFB-FQEVSTJZSA-N 477.399 3.952 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223644322 BNCNZOJLDHRQCQ-DEOSSOPVSA-N 487.666 3.648 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)c1cccc(Cl)c1 224627343 RUHUCZGAJAKVGJ-UHFFFAOYSA-N 464.031 3.798 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224700901 DQKKRSATYWOHQH-UHFFFAOYSA-N 482.602 3.998 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 224792872 GVGNXMPIKWGWMV-UHFFFAOYSA-N 455.624 3.528 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225233734 ZTQFKCMOYKTLDQ-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB 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Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)Oc3ccccc32)cc1 251286161 SGIMQHQXYHZNLN-UZUQRXQVSA-N 454.523 3.968 0 40 JHAB COc1ccccc1CN1CCCc2c(C)nc([C@H]3CCCN3CC(=O)Nc3cc(C)n(C)n3)nc21 257202019 AKDSKBWSBFSAPO-JOCHJYFZSA-N 489.624 3.564 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)CCC3CCCC3)C2)CC1 257222153 DSDWIAWYERKILG-HHHXNRCGSA-N 473.633 3.948 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)[C@H](c3ccccc3OC)C2)cc1 257237656 HHMUERJLIIFAND-QHCPKHFHSA-N 460.534 3.888 0 40 JHAB Cc1c(C(=O)N2CCC[C@@]3(CC2)CN(Cc2ccccc2)C(=O)O3)cccc1N1CCOCC1 257267808 MIVPYANMUVNAJO-HHHXNRCGSA-N 463.578 3.849 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)cc1OC 408551023 GSYFGQXEZDDASU-CQSZACIVSA-N 483.384 3.506 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCc1ccccc1 408622320 NFVDTMPBRWGOHU-UHFFFAOYSA-N 470.978 3.782 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCc1ccccc1)Cc1ccccc1 408626441 YXSYWOAWMUDBLO-UHFFFAOYSA-N 472.994 3.898 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 408627863 QKFBOWPOMQBOFF-LJQANCHMSA-N 493.585 3.957 0 40 JHAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c1C 408659956 UDASBPSEHGFGBS-AWEZNQCLSA-N 463.303 3.740 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1ccccc1Cl 408663618 QCDXLUTWBBTSAN-FJAKRLOMSA-N 452.894 3.671 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1 408666723 ROIVZFLRGZWDBE-UJUVCNOISA-N 462.502 3.610 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1 408668058 UVTXQBBNELHOIR-HVETUWLQSA-N 464.518 3.806 0 40 JHAB Cc1cc(I)ccc1NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 408736509 CBXOBHHBYRQWHM-QGZVFWFLSA-N 478.286 3.866 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)cc1 409030144 CNQFMVFXCMYPLX-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB Cc1nnnn1-c1cccc(NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)c1 575443156 XVMOWQRGIYLEOA-OAQYLSRUSA-N 475.553 3.537 0 40 JHAB COc1ccc(S(=O)(=O)N2CCO[C@@H](c3cccc(Nc4ncc(C)s4)n3)C2)cc1C 2037834723 HWIVPRCOCUNLQW-LJQANCHMSA-N 460.581 3.669 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 914509 ODCBETHNUYNIPX-UHFFFAOYSA-N 480.542 3.916 0 40 JHAB COc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(OC)c(OC)c4)ncnc32)cc1 1357371 GRWOHKGQBJACKF-UHFFFAOYSA-N 451.508 3.572 0 40 JHAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(I)cc1 3336808 MEXZIACIVWBCGA-INIZCTEOSA-N 458.246 3.963 0 40 JHAB C[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 3406696 SVDOHPOMHAIHAI-AYLMVEPYSA-N 485.256 3.566 0 40 JHAB CCc1cc2c(=O)n(CC)c(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2s1 3450551 UDTPQTIPAJWTBB-HNNXBMFYSA-N 497.646 3.957 0 40 JHAB CCN(CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)c1ccccc1 4766490 UYUQXARBRCTYRU-UHFFFAOYSA-N 470.573 3.579 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6443833 IVUFSLUNXILSPM-XDHUDOTRSA-N 458.566 3.701 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 8686970 ZGFVLEYILYCBJG-DHLKQENFSA-N 491.613 3.543 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 8781468 IPJAFOHYWFOVAD-IMIIHFCZSA-N 460.917 3.859 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 8882129 YAGMZLUGOYYAAM-RDGATRHJSA-N 481.549 3.655 0 40 JHAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)cc2)cc1 8923306 LTGBWFLIYIMDTO-HXUWFJFHSA-N 493.537 3.542 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2 8965630 TZLJLOKLIBJGRT-QHCPKHFHSA-N 473.572 3.873 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1C 9227357 QLFFGUGCMVTFPO-UHFFFAOYSA-N 484.574 3.850 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303425 GCOIJNDSWHQCKE-HNNXBMFYSA-N 467.551 3.636 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 9404720 ICJWXOZYGLQNKJ-UHFFFAOYSA-N 480.571 3.872 0 40 JHAB COc1cccc(NC(=O)COC(=O)C[C@@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c1 9440457 WACYSWUOBFKKFU-JOCHJYFZSA-N 463.490 3.769 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2nc(-c3ccc4c(c3)CC(=O)N4)cs2)c1 9463136 SLGCPDCCQBKYOE-UHFFFAOYSA-N 477.575 3.628 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3cccnc3)c2)cc1F 9463970 FVXAASYMJAEZDN-UHFFFAOYSA-N 477.945 3.633 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccc(OC)cc2)n1CCc1ccccc1 9545838 UMHBTDJSYSWYMN-MRXNPFEDSA-N 453.568 3.523 0 40 JHAB COc1ccc(C(=O)NCCCn2ccc3ccccc32)cc1S(=O)(=O)NC1CCCC1 9607724 ZMLDDEZJXABCHZ-UHFFFAOYSA-N 455.580 3.691 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(F)c(Cl)c1 9663990 RBGOJRVYILGXFB-UHFFFAOYSA-N 468.934 3.839 0 40 JHAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 9699631 WXDNEMKOWYKTNR-UHFFFAOYSA-N 476.913 3.720 0 40 JHAB CC(=O)Nc1cccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)c1 9751824 ZQTJKFLIKZJCTJ-UHFFFAOYSA-N 465.531 3.578 0 40 JHAB Cc1[nH]c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nc1Cc1ccccc1 9861598 FUZFNCQPNSOALJ-FQEVSTJZSA-N 455.605 3.621 0 40 JHAB Cc1cc(C)cc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@H]3CS(=O)(=O)C[C@@H]32)c1 9940692 XFWQAJDSKDVDMB-OALUTQOASA-N 467.360 3.813 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Cn1cnc3ccccc3c1=O)CC2 9986993 SOWRTBVDCYZCJQ-SANMLTNESA-N 455.514 3.588 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H](c1ccco1)N1CCCC1 9996072 CRUCMOFVBXQTJB-VWNXMTODSA-N 469.607 3.689 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCCC1 10111130 WWOKVYCICFXWKU-UHFFFAOYSA-N 464.031 3.918 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1Cl 10328284 OZGIBLLBCHRFRB-INIZCTEOSA-N 471.044 3.861 0 40 JHAB COc1ccc(C(=O)NCc2ccccc2Cn2cccn2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 10542812 JOXYQLLGQMKEDP-WOJBJXKFSA-N 496.633 3.537 0 40 JHAB CCOCCCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)nc2sc(C)c(C)c2c1=O 11124054 BCSGCVVDHUROBW-PBHICJAKSA-N 494.683 3.998 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cccs4)cs3)CC2)cc1 11131583 OQQMAXZWIOXWRK-UHFFFAOYSA-N 463.606 3.920 0 40 JHAB CCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 11615486 DPTWKFZRRKZXPN-UHFFFAOYSA-N 451.548 3.671 0 40 JHAB Cc1c(C(=O)Nc2ccc(-n3cnnn3)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 11692858 QVLTYIQQUCTULJ-UHFFFAOYSA-N 463.461 3.612 0 40 JHAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1ccc(N(C)C)cc1 12509218 RFZZECZZOJJCMM-QGZVFWFLSA-N 451.596 3.647 0 40 JHAB COC(=O)c1ccc(N2CCCC2)c(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1 12528456 XSEVXCYNRNBYJW-UHFFFAOYSA-N 488.470 3.724 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 12550690 LPDVZWKIKDQVGQ-HNNXBMFYSA-N 470.521 3.592 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1c(F)cccc1F 12752318 JCUULABPESSNKL-OAQYLSRUSA-N 476.501 3.635 0 40 JHAB COc1ccc(N[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12796201 WTRDTHLBEXDJFF-DEOSSOPVSA-N 499.564 3.647 0 40 JHAB CCc1c(C)sc2nc(S[C@@H](C(=O)NC(N)=O)C(C)C)n(-c3cccc(C)c3)c(=O)c12 12807383 QJFCWBSBJYVYPV-QGZVFWFLSA-N 458.609 3.938 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)C1=O 12813353 RVGRKTCXISSYCO-NRFANRHFSA-N 464.305 3.560 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 12854848 YWWRNXRHPTYGCB-IQMFZBJNSA-N 496.530 3.629 0 40 JHAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1I 12946270 GCGFBZPZNRTRMQ-CQSZACIVSA-N 456.349 3.972 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)C(=O)[C@H]2C)cc1 12998803 MASAUPFWIJNRDW-XMSQKQJNSA-N 468.985 3.759 0 40 JHAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1sccc1C(N)=O 13164207 NHRYIUJGCRFDHZ-ZDUSSCGKSA-N 453.549 3.866 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1C 13408836 VAUHUVXOFJARKF-IBGZPJMESA-N 450.520 3.739 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc43)cc2)cc1OC 13670368 GYGBUCQZIXXPFQ-UHFFFAOYSA-N 452.532 3.732 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 14410850 YTRBALZMTCJGHA-RUZDIDTESA-N 479.558 3.682 0 40 JHAB Cc1ccc(OCc2nc(CC(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)cs2)cc1 16167350 JHFUQZXSEZYGDV-OAHLLOKOSA-N 454.504 3.872 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1 18045502 VBUDPQUXAFWULE-KRWDZBQOSA-N 480.918 3.955 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20016480 ZHPAZCQKGWPDJD-UHFFFAOYSA-N 459.312 3.767 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)ccc1OC 20025096 OFQFPJKJEHSJLI-UHFFFAOYSA-N 476.576 3.979 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 20452350 VKSOWKSLVGXNLF-QGZVFWFLSA-N 452.532 3.906 0 40 JHAB CC(C)Oc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 20491718 NFRYMZRMXMZGAN-VWLOTQADSA-N 480.586 3.888 0 40 JHAB COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)cc2O)cc1OC 20623223 DLTWUGFCADKKFT-IRXDYDNUSA-N 453.539 3.955 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1CCc1cccs1 22026214 BQJXVBOCVPUDLC-VWLOTQADSA-N 463.559 3.822 0 40 JHAB CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255629 GSCWLCLKHGLWCF-OAQYLSRUSA-N 482.606 3.803 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3cc(C)ccc3C)nc12 23126037 QILOLLXTFYOJQF-UHFFFAOYSA-N 487.604 3.949 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Cc1csc(NC(=O)c2ccco2)n1 23529945 FYIAZDZEFOEKLV-UHFFFAOYSA-N 467.334 3.935 0 40 JHAB Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)N2CCOCC2)o1 23957265 IVGAAYCONOMCDL-DEOSSOPVSA-N 497.617 3.809 0 40 JHAB O=C(CN1CCN(Cn2ncsc2=S)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 24375763 ORAJSTGGCSZACF-UHFFFAOYSA-N 451.927 3.560 0 40 JHAB Cc1noc(C)c1CN(C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1ccccc1 25885221 RDCHDUXZYKJXPW-IVCQMTBJSA-N 452.555 3.961 0 40 JHAB O=C1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCCc3ccccc32)CN1C[C@H]1CCCO1 27755977 BVHKBOZCAZICCR-NHCUHLMSSA-N 458.562 3.511 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(CC)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 27795120 OGAAWWFZCDLSQG-IBGZPJMESA-N 469.559 3.584 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(Cl)c4cccnc34)cc2)C[C@@H](C)O1 32666042 ALOXKKSYXWEKND-GASCZTMLSA-N 460.939 3.905 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)N2CCOCC2)cc1 32820467 DSZVUVDRJGUKJA-KAYWLYCHSA-N 486.568 3.953 0 40 JHAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C 32947031 GQCYMBBNNXSANI-JOCHJYFZSA-N 486.634 3.674 0 40 JHAB Cc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccc5c(c4)OCCO5)cc3)nc2c1 33068042 MIJQFNFAOHTFQY-UHFFFAOYSA-N 458.474 3.997 0 40 JHAB Cc1ccc(CNC(=O)c2c(C)c3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)ncn3c2C)cc1 33293015 VQMGIBAZORRYNQ-UHFFFAOYSA-N 485.588 3.915 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 35363104 BSTKCYBRJGVCQE-MRXNPFEDSA-N 472.014 3.893 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccc(C)cc4)nc4ccccc4n3c2=O)c(OC)c1 35424763 KFNOHQNFWSCWAT-UHFFFAOYSA-N 485.500 3.801 0 40 JHAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)NCCCc1ccccc1 57491559 BZLQSAIXMJEKOX-UHFFFAOYSA-N 453.951 3.616 0 40 JHAB CC(=O)Nc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc(=O)oc2c1 62427177 QNEWXQVGGRQSOE-MRXNPFEDSA-N 498.557 3.672 0 40 JHAB CCOC(=O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccc2ccccc12 62572182 RHDRCTIDAFIWQX-VWLOTQADSA-N 494.613 3.970 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(CCc1ccccc1)c1ccccc1 62582582 WUAWGLRWFSVCPX-UHFFFAOYSA-N 478.614 3.916 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1OC 67237479 BRTPIRMQLRRBGW-UHFFFAOYSA-N 482.537 3.587 0 40 JHAB COc1cc(C)ccc1OCC(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1ccncc1C 72341512 JPBWEAMRHRQPNT-OAQYLSRUSA-N 461.566 3.973 0 40 JHAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@H]4C[C@@H]4c4ccc(OC(F)F)cc4)c3)cc21 95945803 XCSDNKHNPJVGCL-MOPGFXCFSA-N 450.445 3.816 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4F)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 100421985 IQBTZIBWLRYEFJ-HXFQDRMMSA-N 488.515 3.743 0 40 JHAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3CC[C@H](c4ccccc4)C3)c1=O)CC2 101410573 BDOYTXBPSGUHRT-NRFANRHFSA-N 476.573 3.910 0 40 JHAB NC(=O)c1ccccc1NC(=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 102980356 HQNHPBCBHFGHNN-ZEQKJWHPSA-N 492.487 3.857 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1ccc2c(c1)OCO2 103828829 MGSXTGQPBLRZFN-NRFANRHFSA-N 453.520 3.625 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc43)ccc2Cl)C1 108831710 SAYZQTVSHREYBK-DLBZAZTESA-N 491.009 3.895 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223172346 QHKLKAYGUUWSJJ-QHCPKHFHSA-N 487.666 3.809 0 40 JHAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 223181902 APAQUWHOQLJSRM-XMMPIXPASA-N 485.650 3.606 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1 224136889 VDQXPNPCEYQFDK-INIZCTEOSA-N 486.594 3.514 0 40 JHAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)c3cccc(C)c3)s1)CC(C)(C)O2 224154918 BJJHQAWSLXITMW-KRWDZBQOSA-N 488.591 3.688 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224511311 AQPQVJKNYZSUGU-NRFANRHFSA-N 494.057 3.805 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1CN(C)S(=O)(=O)c1ccccc1 224772768 SQANZPYSRSRESU-UHFFFAOYSA-N 497.592 3.617 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccc(Cl)cc21 225657634 AIHZBOLFLZWLLV-INIZCTEOSA-N 497.023 3.650 0 40 JHAB Cc1cc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)ccc1Br 225690569 DPTCWHZGNRABLK-UHFFFAOYSA-N 479.447 3.514 0 40 JHAB CN(C)[C@@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H]1c1ccccc1 257245383 IPFPBQDAWIIOFI-USZFVNFHSA-N 458.562 3.649 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260813258 VFYDTBNSDMYRKG-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1ccc(Cl)cc1 408536229 YUSHGCFTMXCLJY-UHFFFAOYSA-N 456.951 3.787 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)c(Cl)c1 408557072 LYBRNTMKCNXCDV-UHFFFAOYSA-N 479.755 3.947 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1Cl 408582941 GHRMRNDBOZBCGG-UHFFFAOYSA-N 458.967 3.856 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(Br)cc1 408593105 PCQQBWQUQNGFQY-VIZOYTHASA-N 495.713 3.667 0 40 JHAB COc1cc(OC)cc(-c2nc(S/C(=C\c3c(OC)cc(OC)cc3OC)C(=O)O)n[nH]2)c1 408633207 MHBDSQYZJXZZDH-ODLFYWEKSA-N 473.507 3.733 0 40 JHAB Cc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409062568 WVPVNQULFKRTCP-NXTBZVMJSA-O 463.355 3.774 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCC(=O)O 409105935 PLQVPDHDAICCHO-VIZOYTHASA-N 451.262 3.953 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3)C2=O)ccc1Cl 409151980 IKTRWDOZUXSAJD-GIJQJNRQSA-N 490.921 3.819 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2cccc(O)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524729797 JNKUNOYXAQIDJK-QGZVFWFLSA-N 455.463 3.546 0 40 JHAB biogenic NCCOc1ccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)cc1 585266139 OVVSUDFWYAKCMV-UHFFFAOYSA-N 460.578 3.757 0 40 JHAB COc1cc(CN2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCn1cnnc1 585271257 MFEWHYCIGQGWJY-AREMUKBSSA-N 484.572 3.955 0 40 JHAB CCCn1ccc(C(=O)N2CCN(C(C)C)CCCN(C(=O)COC)c3cc(Cl)ccc3C2)n1 643565613 KCSCRPVVEPOZIG-UHFFFAOYSA-N 490.048 3.682 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCC(CCO)CC2)OCCCCCN1 643575817 OVMJKKJVNKZIMH-UHFFFAOYSA-N 493.648 3.602 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 669999 MXXSCAAWYDOYOD-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 858014 WLACWYODBJYUIR-FBHQFGEZSA-N 498.626 3.657 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 914760 WJKZBBUXIKLAMW-NRFANRHFSA-N 468.575 3.717 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 2263775 DEXRSRMVRRBHLM-LJQANCHMSA-N 455.532 3.561 0 40 JHAB Nn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1[C@H]1COc2ccccc2O1 3446688 OGXGCYBSDWBWPO-JOCHJYFZSA-N 473.558 3.826 0 40 JHAB O=c1c2ccccc2nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1C[C@H]1CCCO1 3533982 LJQFZHFIBQYYIO-MRXNPFEDSA-N 499.390 3.638 0 40 JHAB COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC 6301322 HXIQEESCSYRKAK-UHFFFAOYSA-N 496.677 3.643 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 8400356 KCKJYEMYISIBIH-QFVBLGFASA-N 492.597 3.514 0 40 JHAB CCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 8704736 VAVQCTJWWHHJOC-HXUWFJFHSA-N 458.609 3.550 0 40 JHAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 8723413 HOKMUCHBGJYVQZ-UHFFFAOYSA-N 464.374 3.931 0 40 JHAB Cc1ccc(-c2nnc(CCC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)o2)cc1 8862256 KZXSFWCGGWHLEM-UHFFFAOYSA-N 481.512 3.504 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)NCc3ccc(N4CCOCC4)nc3)[C@H]2c2cccs2)cc1 9052873 UUONIFOUNGIJMD-BWKNWUBXSA-N 476.602 3.699 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2ccccc2N2CCOCC2)cc1 9111765 IFXVYBVRRSVUBK-UHFFFAOYSA-N 488.588 3.855 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1 9126285 BWQQMEWZORQRKS-UHFFFAOYSA-N 465.531 3.875 0 40 JHAB CCCCOc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)c1 9190844 BXFXDDRGSNKQCV-HXUWFJFHSA-N 461.580 3.712 0 40 JHAB COc1ccc([C@H]2CC(=O)N(CC(=O)Nc3ccccc3)c3ccccc3S2(=O)=O)cc1OC 9416685 ZDHZXBHNNSDUQY-HSZRJFAPSA-N 480.542 3.594 0 40 JHAB O=C1CCC(C(=O)OCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)=NN1 9562107 OMBSPCKTKQJMQS-UHFFFAOYSA-N 482.949 3.806 0 40 JHAB COc1ccc(-c2nc3scc(CCNC(=O)c4ccc(Br)o4)n3n2)cc1OC 9568884 IVDSMEMMCFIQFB-UHFFFAOYSA-N 477.340 3.803 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 9632345 JQSSKRBVYOJTSU-UHFFFAOYSA-N 482.345 3.515 0 40 JHAB CCOc1ccc(NC(=O)CN2CCC[C@H]2c2cccs2)cc1S(=O)(=O)N1CCCC1 9712493 MJEQWSRLFSHZOL-SFHVURJKSA-N 463.625 3.707 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1N1CCOCC1 9836078 VRKIOKLAPRSMOO-NRFANRHFSA-N 495.649 3.985 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2C)cc1 9851408 DBKXMJQRQVFJKS-UHFFFAOYSA-N 465.000 3.763 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9868562 QPIOIQQVADFGKN-NRFANRHFSA-N 456.564 3.610 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)cc1 9873015 UIMUXSMWGYXGJS-UHFFFAOYSA-N 465.575 3.666 0 40 JHAB Cc1cc(OCCCC(=O)N2CCCc3cc(S(=O)(=O)N4CCOCC4)ccc32)ccc1Cl 9953347 PMHVXQIYRWNKCW-UHFFFAOYSA-N 493.025 3.808 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Nc3ccc(Br)cc3)CC2)cc1 10060494 SAHOALGAEMSQNP-UHFFFAOYSA-N 452.374 3.673 0 40 JHAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C)on2)nc2c([nH]c3ccccc32)c1=O 10244263 YZYFSOOQTMSCHI-UHFFFAOYSA-N 461.503 3.903 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 10441124 GFVZASZUIGBDOE-UHFFFAOYSA-N 478.876 3.940 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 11117569 GWUDYNIPQFLYHS-UHFFFAOYSA-N 474.510 3.788 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c(OC)c1 11548948 BYISESJZFHSHSW-NRFANRHFSA-N 476.570 3.607 0 40 JHAB Cc1ncc2c(c1CNC(=O)c1cc3ccccc3[nH]1)CCN(C(=O)c1cc3c([nH]c1=O)CCCC3)C2 11971248 SWQNFHLLOHRNFV-UHFFFAOYSA-N 495.583 3.567 0 40 JHAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)n2C 12139818 NHWOZHIIZGHMTR-GHVJWSGMSA-N 459.593 3.554 0 40 JHAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(OCc3cn5ccccc5n3)cc2)N1)OCCCO4 12506425 YNNIPDFDZWDMRE-XMMPIXPASA-N 481.516 3.521 0 40 JHAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4C)nnc2-c2ccncc2)cc1 12555035 KADUAOYLMDTRJT-UHFFFAOYSA-N 471.542 3.832 0 40 JHAB O=C(NCc1nnc2ccccn12)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12558211 HQGNTVCBRLDFGF-UHFFFAOYSA-N 460.501 3.514 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN[C@@H](C)c2cccc(Cl)c2)c1 12599906 MUYMZLMJXADPMO-HNNXBMFYSA-N 453.992 3.668 0 40 JHAB COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1 12628706 RJEOZKIFSBLVGC-MKWGYRPRSA-N 494.572 3.811 0 40 JHAB COc1ccc([C@@H](Nc2ccc(S(=O)(=O)NC3CCCC3)cc2)C(=O)NC(C)(C)C)cc1OC 12714609 UVQJYKMGZUQQRG-HSZRJFAPSA-N 489.638 3.993 0 40 JHAB CCc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12785118 SBNNNUIEIVTVLI-UHFFFAOYSA-N 466.607 3.842 0 40 JHAB O=C([C@H]1CN(C(=O)CCc2ccc(-c3ccccc3F)o2)c2ccccc2O1)N1CCOCC1 12891768 GDYLKLCYBIYMDN-XMMPIXPASA-N 464.493 3.671 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)/C=C/c3ccccc3Br)CC2)c1C 12994934 VPFPWGSBBRBMPJ-ZHACJKMWSA-N 456.384 3.862 0 40 JHAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc(-c3ccccc3)nc21 13016833 YVJBMWRYDVEGES-UHFFFAOYSA-N 486.528 3.574 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)cc1Cl 13097906 SZPVTDIVSMSKBK-SECBINFHSA-N 483.732 3.635 0 40 JHAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(C(=O)OCC)CC1 13113319 DUBRPEWKWMZKHT-UHFFFAOYSA-N 479.986 3.958 0 40 JHAB Cc1sc2ncn(CC(=O)N(C)C[C@H]3COc4ccccc4O3)c(=O)c2c1-c1ccccc1 13164192 KZYHLUPYAJQOAT-SFHVURJKSA-N 461.543 3.732 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)o1 13506664 XURWJEZZLJLHEJ-VWLOTQADSA-N 477.561 3.782 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509377 MKMYJCBTKRLCRO-DEOSSOPVSA-N 495.942 3.761 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(C)cc1)S(C)(=O)=O 13686156 MTDHTHOZZXMOCK-JOCHJYFZSA-N 469.563 3.701 0 40 JHAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 13732856 MAWRCYYWLPMKPW-QGZVFWFLSA-N 486.571 3.901 0 40 JHAB CSc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 14071296 OLJJRQYJADUMQR-UHFFFAOYSA-N 475.636 3.684 0 40 JHAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14170895 XZMKXKGTUWPTHE-LDADJPATSA-N 466.584 3.738 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1 15620172 QLUZKSXMYSHGJK-UHFFFAOYSA-N 472.588 3.638 0 40 JHAB COc1ccc(-c2nn3c(SCC(=O)Nc4ccc(C(C)C)cc4)nnc3nc2O)cc1 15882039 MUHLPXIMYOBTMN-UHFFFAOYSA-N 450.524 3.755 0 40 JHAB COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC 15953721 SGGYYSCWAPCMGF-NKPLSRDGSA-N 468.594 3.697 0 40 JHAB biogenic CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]1[C@@H]1CCCN12 16010013 PEGRHPCEDBXBQM-NLJXWPIHSA-N 451.526 3.685 0 40 JHAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c2ccccc2)c1 16165581 NZUSEIYSZRKNNO-XMMPIXPASA-N 495.601 3.963 0 40 JHAB O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 16467521 VTWMEQLEKHKGGP-UHFFFAOYSA-N 497.539 3.508 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccccc2OC)cc1Cl 20015816 SECIHOCVRJMBOE-OAHLLOKOSA-N 454.976 3.635 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1OC 20022855 LVXJTTZQGMMMME-INIZCTEOSA-N 497.013 3.788 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 20150789 KEUXWOYRIDJUSH-SMOZNVCYSA-N 454.548 3.503 0 40 JHAB COc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1OC 20483872 OVOMSWWDCBVHMC-KRWDZBQOSA-N 476.595 3.768 0 40 JHAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)C[C@H](C)O1 21063140 RGCNBGSOFQBYLB-HOTGVXAUSA-N 498.020 3.898 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)c2ccc(Cn3cncn3)cc2)cs1 21921609 ADALJRANKPAMOR-UHFFFAOYSA-N 459.531 3.504 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@@H](c3ccco3)C2)cc1 22932776 PMZNRDZOMXDGOS-RUZDIDTESA-N 458.562 3.784 0 40 JHAB c1ccc(-n2cc(CCNc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)cn2)cc1 23990162 XEHDNIJLXPSCHV-UHFFFAOYSA-N 460.607 3.853 0 40 JHAB C[C@@]1(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1(Cl)Cl 26984088 NSXVQWFSORUNST-AWEZNQCLSA-N 479.735 3.776 0 40 JHAB COc1ccccc1OCC(=O)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F 32101446 WPYAOMIODHPRFY-GOSISDBHSA-N 473.245 3.724 0 40 JHAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(-c2cccc(Cl)c2)nc1C 32674726 GXAHTOAMIYZURC-UHFFFAOYSA-N 450.930 3.908 0 40 JHAB Cc1cc(CN2CCN(C(=O)c3cc4c(C)nn(Cc5ccc(F)cc5)c4s3)CC2)no1 32741385 MRGYLZQLRJPDTJ-UHFFFAOYSA-N 453.543 3.848 0 40 JHAB NC(=O)Cn1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c2ccccc21 33661312 IOJGBOLEMCBFDV-UHFFFAOYSA-N 480.549 3.875 0 40 JHAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 37253093 WJIKERFASHCTQI-MBSDFSHPSA-N 494.032 3.833 0 40 JHAB Cc1cc(C)c(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3NC=NN32)c(C)c1 38199551 MKXPFUPMGGEMOS-KRWDZBQOSA-N 484.354 3.568 0 40 JHAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)COc4ccccc4C)c3C)cc(=O)n2o1 41089642 MVFUOXJMEKSYOA-UHFFFAOYSA-N 461.474 3.587 0 40 JHAB COc1ccc(C(=O)N(Cc2cccnc2)Cc2ccccc2C)cc1S(=O)(=O)NC(C)C 48299266 LZYNZWFECBFLAP-UHFFFAOYSA-N 467.591 3.928 0 40 JHAB CC[C@H](NC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)c1ccccc1OC 48301931 TXPOMYXGWJLNII-OZXSUGGESA-N 471.557 3.776 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)CC1 67216500 PJKDSSRTCOXUHX-UHFFFAOYSA-N 492.022 3.994 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1OC 67318484 XASBBKFNGXRMFU-UHFFFAOYSA-N 483.484 3.769 0 40 JHAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@@H]4C[C@H]4c4ccc(OC(F)F)cc4)c3)cc21 95945804 XCSDNKHNPJVGCL-RBUKOAKNSA-N 450.445 3.816 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101231003 NSOLINBOXUOZHN-IMSXRSKXSA-N 478.476 3.903 0 40 JHAB Cc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]43)n2)cc1C 101277499 XUFXXRQDOCVPDC-RBUKOAKNSA-N 450.886 3.809 0 40 JHAB O=C1CC[C@H](C(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)N1 107466868 DEVFVYMIUVABMX-SCDDXLJVSA-N 457.530 3.631 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cc(Cl)ccc2Cl)C1 139074427 PKFFMHNCXJBUBF-NTZNESFSSA-N 464.353 3.624 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1C=C[C@H]2[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 217607619 KQWLFFVSDSKMKL-BGSOWLKRSA-N 467.308 3.721 0 40 JHAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1I 223296932 XEHHBBFRKVHWBH-DOPJRALCSA-N 482.391 3.783 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223634479 RYKIOURNFIERHP-LIRRHRJNSA-N 485.002 3.788 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223723722 MDVFFYXNDMMZDW-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224549010 IZSHHNWDNJXMHK-QFIPXVFZSA-N 494.057 3.540 0 40 JHAB CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 224703394 NKWWMDFXKQTOHC-UHFFFAOYSA-N 457.364 3.918 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 225103602 ZUQCJZCTOSOEEW-MRXNPFEDSA-N 468.000 3.920 0 40 JHAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 225265632 CSNOKKAITUZWEA-INIZCTEOSA-N 458.923 3.711 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)c(C)[nH]1 225446322 HZLHJBJHUBBUGP-SFTDATJTSA-N 455.609 3.884 0 40 JHAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc(C)c1 225645016 SAOWXDUVIVULKO-ZEQRLZLVSA-N 463.607 3.839 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccc(C)cc1 225833550 DOIRHIXIKDMDLE-UHFFFAOYSA-N 478.621 3.719 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c2ccccc2O1 225863479 LYKGUNOVARZHIZ-IBGZPJMESA-N 460.596 3.968 0 40 JHAB O=C(N1CCOC[C@@H](Cc2ccc3[nH]ncc3c2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257271543 MYSWREZGUTZUCT-IBGZPJMESA-N 453.970 3.982 0 40 JHAB Clc1ccccc1Oc1nccnc1C1CCN(Cc2ccnc(N3CCOCC3)n2)CC1 257341635 ZLFWXZITMNHJSN-UHFFFAOYSA-N 466.973 3.929 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260704508 AWKDGGAAOWCBGW-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)C2)cc1 260903801 QIYKBNSRKVKKOH-SFHVURJKSA-N 488.997 3.758 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261026375 WPORBOBMJWZRMH-URXFXBBRSA-N 487.666 3.792 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2cccc(C(F)(F)F)c2)cc1 408627354 ZMQCBWHQJJBEBZ-UHFFFAOYSA-N 480.512 3.612 0 40 JHAB COc1cccc(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 408640275 IHSSZQKHEFKGHE-XXLAOTKRSA-N 488.540 3.664 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)c1 408644934 JACWFPINFLGNSK-UHFFFAOYSA-N 458.319 3.542 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@H]12 408671666 ZUECAFZRHCUGIO-YFZFPPMRSA-N 452.894 3.837 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5C)C4)c3)C(=O)[C@H]2C1 408674514 ZXSABRROFCNQKY-NYVOZVTQSA-N 458.514 3.799 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)[C@@H](C)Oc3ccc(Br)cc3)o2)cc1OC 408714077 HYSMYNBVWVKZRO-CYBMUJFWSA-N 476.327 3.942 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OC(C)=O 409366991 ZJHVHYGTYDPIDN-JAIQZWGSSA-N 454.504 3.912 0 40 JHAB O=C(NCc1ccc(NC(=O)c2ccnc(-n3cncn3)c2)cc1)c1ccc(C(F)(F)F)cc1 502429098 GKYZVUAJFGFLDA-UHFFFAOYSA-N 466.423 3.863 0 40 JHAB O=C(CC1(CC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)CCCCC1)Nc1cnn(C[C@@H]2CCCO2)c1 591778182 GMJOGHGHTTWGPC-GOTSBHOMSA-N 498.628 3.746 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCC3=CCCCC3)[C@H]21 604418521 JSQZRONAENCZRW-VWLOTQADSA-N 475.545 3.825 0 40 JHAB Cc1cc(C(=O)N[C@H](Cc2ccccc2)c2nc(O)n[nH]2)nn1-c1cccc(C(F)(F)F)c1 1648700547 WJNRXTBWUCEHAT-QGZVFWFLSA-N 456.428 3.737 0 40 JHAB COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 628550 DSZQXRBYEHQNKQ-UHFFFAOYSA-N 473.510 3.869 0 40 JHAB Cc1ccc(-n2c(-c3ccc(Br)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C 717729 PEAAVEMENNGNFI-UHFFFAOYSA-N 478.350 3.722 0 40 JHAB COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)N2CCCCC2)c1C 872089 DCGPBOVUKLRDIT-UHFFFAOYSA-N 476.551 3.747 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)cc2c1 875210 CGHDRVATHWWYSD-OAQYLSRUSA-N 479.602 3.875 0 40 JHAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](CSCc1ccccc1)C(=O)O 2120366 OBGNKEOKPJWHCR-NRFANRHFSA-N 467.543 3.553 0 40 JHAB biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)c1 2627357 FKHHLNMTBMFASA-UHFFFAOYSA-N 472.950 3.819 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1Cl 2629400 SXKGAJJVHSUYHJ-FQEVSTJZSA-N 461.971 3.567 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1Cl 2656923 QGBLZVFIAOMXPK-UHFFFAOYSA-N 498.944 3.618 0 40 JHAB COc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 3112832 QUSUYOXRVKQFGJ-UHFFFAOYSA-N 488.993 3.911 0 40 JHAB CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 3457500 BVOINSDLGLMSCG-UHFFFAOYSA-N 452.532 3.722 0 40 JHAB Cc1ccccc1-c1nc2s/c(=C3/C(=O)N(Cc4ccccc4F)c4ccccc43)c(=O)n2n1 3637488 JKLNEKPXOFBLEY-QURGRASLSA-N 468.513 3.730 0 40 JHAB O=C1O[C@@H]2[C@H](C(=O)O)Sc3c(sc(=O)n3-c3ccccc3)[C@@H]2c2cc(Br)ccc21 4124469 OREZDCBPAATILW-IJEWVQPXSA-N 490.356 3.891 0 40 JHAB CCn1c(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nc2ccccc21 6147732 KKEBGLMJJCKSFA-UHFFFAOYSA-N 459.380 3.741 0 40 JHAB O=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 6147879 XSZVJNIRTFTTED-BIGMCNFVSA-N 452.510 3.687 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc1 8582533 OJMFRUZETINIEJ-UHFFFAOYSA-N 458.566 3.825 0 40 JHAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccsc1 8636255 WRPXAZPCMMYULM-SFYKDHMMSA-N 457.619 3.541 0 40 JHAB biogenic,in-vitro Cc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8690182 WXBORFSVKCGRBL-KRWDZBQOSA-N 459.951 3.893 0 40 JHAB COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C(C)C)cc1 8824363 ULSJPUPOOKGDFL-UBWSOHEKSA-N 493.560 3.979 0 40 JHAB Cc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 9097287 MBWMAZABRHJSSK-UHFFFAOYSA-N 488.569 3.878 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1Br 9237778 IEZJALRVJYEUOE-IRXDYDNUSA-N 478.347 3.895 0 40 JHAB O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)N1c1cccc(F)c1 9320130 ZREFPNAUPPDZLU-QHCPKHFHSA-N 470.909 3.640 0 40 JHAB CC[C@@]1(C)Cc2ccccc2-c2nc3nnc(SCC(=O)Nc4nccs4)n3c(O)c21 9329168 CHUSOCQCNWIPBU-NRFANRHFSA-N 452.565 3.908 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc3oc(C)nc3c2)C(C)C)c1 9465358 AAFCXFJJABPVKY-JOCHJYFZSA-N 486.594 3.560 0 40 JHAB O=C(Cc1noc2ccccc12)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9468232 MUSZRUOJVUNFRF-UHFFFAOYSA-N 479.514 3.971 0 40 JHAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1Cl 9579319 PJMGTXYKHBRYQB-XMMPIXPASA-N 487.991 3.906 0 40 JHAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCc1ccc(Br)cc1F)C2=O 9634466 LSUQVXDQUUBRRV-MPBGBICISA-N 455.324 3.768 0 40 JHAB CC1=NN(Cc2ccc(C)cc2)c2nc3c(c(=O)n(Cc4ccc(C)cc4)c(=O)n3C)n2[C@@H]1C 9707522 JKWDIBPHWXYCBN-LJQANCHMSA-N 456.550 3.519 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1 9741542 OVMAROVMTHPXKF-GOSISDBHSA-N 474.608 3.666 0 40 JHAB CCOc1cc2c(cc1CNC(=O)c1ccc(OC)c(S(=O)(=O)NC3CCCC3)c1)O[C@@H](C)C2 9779286 BLZPXWUWYLGMRP-INIZCTEOSA-N 488.606 3.568 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1 9781305 BMUOAGZPDLVUHB-UHFFFAOYSA-N 489.648 3.664 0 40 JHAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cccc(Cl)c4)c(C)n3n2)cc1 9808948 VYMFLVZRXKHGFM-UHFFFAOYSA-N 469.954 3.726 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c(C)c1C 10793747 GIYDOOZIOMXJOU-UHFFFAOYSA-N 479.982 3.634 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)cc1 11001282 DZUMHJCJYLQGKP-UHFFFAOYSA-N 481.574 3.686 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 11117476 UWUFCPSUOAQTKV-UHFFFAOYSA-N 476.551 3.866 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 11363409 FVEUPWQWSPMRPC-BEFAXECRSA-N 466.563 3.653 0 40 JHAB CC(C)Cc1nc2oc3c(=O)n(CC(=O)N4CCCCC4)cnc3c2c2c1COC(C)(C)C2 12325041 QEOPGVJNQIWELT-UHFFFAOYSA-N 452.555 3.600 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 12703487 KEQTZKSEAVBBRU-DEOSSOPVSA-N 488.548 3.976 0 40 JHAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1cccc(Cl)c1 12710729 UHNNOODEJFDXLL-UHFFFAOYSA-N 456.930 3.896 0 40 JHAB Cc1ccc(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc1I 12753176 QCTZBSVHLZWXAG-UHFFFAOYSA-N 483.394 3.653 0 40 JHAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc3c(C(F)(F)F)cc(=O)oc3c1)C2=O 12853078 HSBFOYZWQFLNDM-YTEVENLXSA-N 480.439 3.854 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 12876667 LUXCMHVGVSOTBV-ZEQKJWHPSA-N 491.931 3.742 0 40 JHAB CC(C)(C)c1ccccc1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 13001870 ZAWVHMIVWBGIGG-UHFFFAOYSA-N 471.579 3.705 0 40 JHAB COc1ccc(C([C@@H]2C(=O)Oc3ccccc3C2=O)[C@H]2C(=O)Oc3ccccc3C2=O)cc1OC 13303028 NXZDJBZFMOLPMB-NOTZXAQLSA-N 472.449 3.624 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)C1 13949275 GNAIGWVHCHIPQI-BETUJISGSA-N 493.470 3.978 0 40 JHAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cc(Cl)ccc1Cl 15190399 QMTJMUKOLULTLP-UHFFFAOYSA-N 484.361 3.715 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)C1=O 16685307 WELHHECLYXWAEY-BPXUMWRKSA-N 479.606 3.802 0 40 JHAB COc1ccccc1NC1=C(C(N)=O)C(=N)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)S1 17948817 KTGQXHGUDQLWQK-INIZCTEOSA-N 451.335 3.885 0 40 JHAB CN1CCN(C[C@@H](O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)CC1 19367237 PKPJTJQUJNYLTA-HXUWFJFHSA-N 466.578 3.870 0 40 JHAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 19823640 SBYNNMSRHDCMOB-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB CCN1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3cc(OC)c(OC)cc23)CC1 20381973 DTATUEFDBHWISO-UHFFFAOYSA-N 469.607 3.844 0 40 JHAB Cc1ccc(NC2=N[C@@H](c3ccccc3)N3C(=O)[C@@H](CC(=O)Nc4ccccc4)N=C3N2)cc1 20555882 WIWAMQMEVOWLKG-FYYLOGMGSA-N 452.518 3.661 0 40 JHAB CCCOc1ccc(C(=O)NC[C@H](c2ccc(OC)c(OC)c2)N2CCOCC2)cc1OCC 21197870 UPAXREWTLNBSLA-OAQYLSRUSA-N 472.582 3.695 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 21226954 GQRNOXDPYDOJEG-QGZVFWFLSA-N 484.512 3.831 0 40 JHAB COc1ccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c(OC)c1 21942488 SMCAUFGOQXJIGR-UHFFFAOYSA-N 485.949 3.753 0 40 JHAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 21954718 AONNWLGDIJAOGY-HNNXBMFYSA-N 480.662 3.931 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1 22055961 BQPXRLGVMFDACS-VQTJNVASSA-N 492.645 3.577 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2OC)cc1 22247921 BLOLZECLAZIYPV-YADARESESA-N 482.602 3.861 0 40 JHAB CCCCOc1ccc(C(=O)[C@@H]([C@@H](c2ccccc2)N2CCOCC2)N2CCOCC2)cc1 22580848 SNGHKPGBEIVJPH-CLJLJLNGSA-N 452.595 3.823 0 40 JHAB O=C(NC[C@@H](c1cccc2ccccc12)N1CCOCC1)C(=O)Nc1ccc(F)c(Cl)c1 23107654 KBOFWWXTTDGKJY-QFIPXVFZSA-N 455.917 3.761 0 40 JHAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 23493810 USEOXEWNOOWYRO-UHFFFAOYSA-N 479.602 3.932 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110722 DMYMSCKJSTUODZ-HNNXBMFYSA-N 485.389 3.580 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 28664669 AAMBNVSHCUPUDT-UHFFFAOYSA-N 453.892 3.823 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1Cl 32125139 MMBGSDIOBZGODT-UHFFFAOYSA-N 461.712 3.783 0 40 JHAB CCOc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)cc1OC 32878920 DXBNVLJXUKZHCG-HXUWFJFHSA-N 465.472 3.832 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)cc1 32899761 KEGAEAHPSNRDEX-PXDATVDWSA-N 453.514 3.745 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCCc1cc3cc(Br)ccc3o1)C2=O 32925544 BXAVAMIRJRRMCN-ASSNKEHSSA-N 463.328 3.782 0 40 JHAB COc1ccc(CNC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc1 33293219 GADWOKQLWXZIGV-UHFFFAOYSA-N 450.882 3.544 0 40 JHAB CCN(CC)C(=O)CN1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)CC1 35349155 GHRPUUVXUAJLIM-UHFFFAOYSA-N 460.578 3.537 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)cnc2c1-c1ccc(OC)cc1 38829770 NJNOOCYERNWOLI-UHFFFAOYSA-N 485.588 3.818 0 40 JHAB CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC[C@@H](CN(C(=O)OC(C)(C)C)C(C)C)C2)c1 40152725 QRQLXAQIWTXRGK-LJQANCHMSA-N 481.659 3.791 0 40 JHAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N2 40390643 XJITVUAHTJONOY-OLZOCXBDSA-N 464.353 3.910 0 40 JHAB Cc1cc(Cc2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3C)cc2)c(=O)[nH]n1 44803914 YNKKXDNWLHUKDD-UHFFFAOYSA-N 462.369 3.849 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(C(=O)N2CCC[C@H](C)C2)CC1 48375197 OIQSPPCDRVGGAS-YADARESESA-N 496.677 3.583 0 40 JHAB Cc1cccc(N2C(=O)c3ccc(N4CCOCC4)c4c(N5CCOCC5)ccc(c34)C2=O)c1C 59484528 CFTSRHDZVGWUNJ-UHFFFAOYSA-N 471.557 3.930 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286024 GYCDVBNOJMOJQZ-DEOSSOPVSA-N 484.547 3.575 0 40 JHAB COc1ccccc1N(C[C@H](O)COc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 95117068 KCEQZJPFWKGUEP-NRFANRHFSA-N 484.574 3.597 0 40 JHAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)c3CO2)cc1 97137928 NEQIOBFRRGFFJT-DEOSSOPVSA-N 487.604 3.754 0 40 JHAB COc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(OC)cc5)nc-4c3c2)cc1 101281827 YGRJWJRUQJAABK-UHFFFAOYSA-N 454.486 3.766 0 40 JHAB CCCCOc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(C)C)cc1 136557286 JYFQUNOZYMFKRD-DFIYOIEZSA-N 480.609 3.819 0 40 JHAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223243521 YKAJVFGESYLIRR-FCHUYYIVSA-N 450.564 3.964 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1 223329096 IZRIWYLAWWJMOZ-PMOQBDJRSA-N 462.575 3.810 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1 223563021 XVTQLWMBCNCCCV-MHZLTWQESA-N 460.574 3.897 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)cc1NC(=O)C(C)C 223718777 LGDKDUPMHHLQMP-UHFFFAOYSA-N 458.609 3.976 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224282002 XYHXBPKOTVNBKT-NRFANRHFSA-N 494.057 3.612 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(F)c3)S(C)(=O)=O)cc2)c1 224801973 RRQGXTRFRZOXSG-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB COc1ccc(OC)c(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c1 225227765 QHDLOHZGNOUXCZ-UHFFFAOYSA-N 475.611 3.681 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 225373994 FLPLYGDQFBSVGJ-OALUTQOASA-N 456.583 3.977 0 40 JHAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCSCc3c(F)cccc3Cl)ccc21 225770676 FKJJPJADCXEUOL-UHFFFAOYSA-N 469.003 3.990 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)cc2)CC1 226077110 RETYRWISNLQKHY-IBGZPJMESA-N 470.591 3.629 0 40 JHAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500512 SMKSHAPFFYGIPR-CQOQZXRMSA-N 480.613 3.937 0 40 JHAB CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccc(Cl)c(N3CCCCC3)c2)C1 257265833 MANMTQGBBTVELZ-VWLOTQADSA-N 455.002 3.988 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1 260734439 IFDPJYUCOFCHAO-SFHVURJKSA-N 487.025 3.826 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 260759519 BJGVPIRXAKFSFW-UZUQRXQVSA-N 452.532 3.529 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c2ccccc2O1 260767629 OBWTUGOWYSINOH-PGRDOPGGSA-N 458.580 3.803 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260985042 OVTSVHDZXVTQAW-SJORKVTESA-N 498.020 3.577 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261003452 SDKPZFQXTVDVIO-HXUWFJFHSA-N 487.666 3.655 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)c1 408561629 UHTVIXAPDCZSBC-AWEZNQCLSA-N 472.485 3.762 0 40 JHAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 408582837 FKGNGNDDEASVNJ-UHFFFAOYSA-N 473.336 3.870 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408666786 SMCIBHKCOBRBPE-QZTJIDSGSA-N 452.894 3.900 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1C(=O)N1CCCCC1 408693251 LFWSXYBELFJWLT-UHFFFAOYSA-N 462.637 3.841 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409130638 WZEPGYPOBGJUQE-INIZCTEOSA-N 453.568 3.837 0 40 JHAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)C(C)C)c1 409326833 FCSOFZNHMJVHKE-KRWDZBQOSA-N 458.613 3.746 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)n1 409354384 DOBDIZOWGMHQLF-UHFFFAOYSA-N 471.395 3.548 0 40 JHAB COc1cc2cc(CN(CCc3ccccc3C)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 896029 KCEZZDYUAPKRNL-JOCHJYFZSA-N 495.645 3.952 0 40 JHAB O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)N(c1ccccc1)c1ccccc1 907947 CCHOVJGJEJDPBV-UHFFFAOYSA-N 454.534 3.537 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 926212 AJMHBZNRDVWRDG-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccc(F)c1 1266419 GXGWXMDSLKRBGC-UHFFFAOYSA-N 468.579 3.976 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1339224 PWYDTFXSKZRRGW-SANMLTNESA-N 483.528 3.746 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 1380539 WPDXVTPLEHHORT-UHFFFAOYSA-N 452.458 3.679 0 40 JHAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H](O)c2ccccc2)cc1 2372610 VTSOZJPJJSGFPA-NFBKMPQASA-N 455.466 3.858 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)cc1 3316105 CBUFJBJRJSTQSZ-UHFFFAOYSA-N 480.608 3.617 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 3372621 LIQAYDWSHDCSEK-UHFFFAOYSA-N 463.515 3.945 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 3379003 LLVGMILCGNTGHT-UHFFFAOYSA-N 490.564 3.717 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccncc1 3501750 IKOBDDYDWQYFJP-UHFFFAOYSA-N 465.320 3.695 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 4374772 YWRZHDCDWVAZEM-NRFANRHFSA-N 471.604 3.961 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 6239792 QGKULBBANYMLRU-JOCHJYFZSA-N 467.591 3.601 0 40 JHAB COC(=O)c1ccccc1NC(=S)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6410170 XYDJPRQMFKTBTJ-UHFFFAOYSA-N 453.564 3.513 0 40 JHAB COc1cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc(OC)c1OC 6906195 TXSRUVVXURWMMP-UHFFFAOYSA-N 496.379 3.702 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1 8034329 YFCBXWBAKZYUAZ-NFBKMPQASA-N 476.581 3.942 0 40 JHAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)nc(-c2ccncc2)n1 8622992 ZKRGTOPLLVMXBO-ZRBLBEILSA-N 478.641 3.662 0 40 JHAB biogenic,in-vitro CCCCc1ccc(NC(=O)CN2C(=O)N[C@](C)(Cc3ccc(OC)c(OC)c3)C2=O)cc1 8724099 QOXOQJZNRMFKLY-RUZDIDTESA-N 453.539 3.538 0 40 JHAB COc1ccccc1CNC(=O)Cc1csc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1 8850015 LSTBFZBRPRMYLZ-UHFFFAOYSA-N 484.603 3.700 0 40 JHAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccc(F)cc2)s1 8912374 XHGMQHBCDQJCNZ-UHFFFAOYSA-N 460.961 3.784 0 40 JHAB CCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 8915744 ZOLAEJTZSROJOI-QGZVFWFLSA-N 452.370 3.677 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](C)c3ccc(F)cc3)nnc12 9139629 PBQJXLLMOJZQFS-OAHLLOKOSA-N 453.543 3.953 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 9167533 QFOGZOCNQOIWHY-HXUWFJFHSA-N 469.607 3.627 0 40 JHAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2CC(=O)NC[C@@H]2CCCO2)CC1 9219082 GKBCDCKJSYORKE-KRWDZBQOSA-N 486.663 3.714 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9596099 MTMTVKKPGFIPSB-SGANQWHYSA-N 451.523 3.565 0 40 JHAB COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 9634875 OVBLTKVQWLFFLI-RUDMXATFSA-N 492.450 3.524 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 9722042 GWKMQZYSCFQGHP-UHFFFAOYSA-N 499.445 3.975 0 40 JHAB CC(C)[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)NC(N)=O 9727422 OELSDOLZQLOAOQ-GOSISDBHSA-N 459.959 3.811 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 9835249 DNRZKBWTOGWPSE-QFIPXVFZSA-N 453.564 3.672 0 40 JHAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 12487282 LATQXEPHFMQVNU-AREMUKBSSA-N 499.523 3.896 0 40 JHAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)C1(c2cccc(Cl)c2)CCCCC1 12768716 PNFYZAWQZDKPGU-INIZCTEOSA-N 491.009 3.710 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC[C@@H](c1ccco1)N1CCCCC1 12794793 WDYKSKNMGRNCJK-QHCPKHFHSA-N 473.639 3.730 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 12849305 SZOHIFOTQAKBIX-UHFFFAOYSA-N 472.538 3.958 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 13018194 RVGDSSBZMYQTFC-OAHLLOKOSA-N 465.381 3.658 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(Cc3csc(Nc4ccc(C)cc4)n3)CC2)cc1 13027595 XMUJKWFBVABKPZ-UHFFFAOYSA-N 458.609 3.710 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 13061226 JPUIMWUJWXSZIJ-HDICACEKSA-N 466.534 3.853 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)cc1 13083322 VVQREERFZXJHHK-QGZVFWFLSA-N 478.940 3.657 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 13108290 RZYSPDDBBJDNNG-HNNXBMFYSA-N 492.598 3.876 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(OC)cc3)C2)cc1Cl 13567101 UFOWGJSFEVPFBL-SFHVURJKSA-N 481.014 3.507 0 40 JHAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)CN1C 13626393 CZSNLUMFYPBMKZ-BNAYCWRJSA-N 474.488 3.939 0 40 JHAB CCc1c(-c2ccc(Cl)cc2)c(N)c(Sc2nnnn2C)c(=O)n1-c1ccccc1N 13636584 CMZQTJUORHCNMD-UHFFFAOYSA-N 453.959 3.559 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713598 ZIKWCPVISSAECH-OAQYLSRUSA-N 464.031 3.850 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)c2ccc(Br)cc2)CC1=O 13856590 KPCMWDWASOBGOV-CYBMUJFWSA-N 466.715 3.890 0 40 JHAB Cc1c(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 14068449 RSZLSGGPCNQSHV-UHFFFAOYSA-N 478.618 3.749 0 40 JHAB O=C(OCc1sc2ccccc2c1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1 14246782 FGCAUKRHVJMIFS-UHFFFAOYSA-N 451.953 3.933 0 40 JHAB COc1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc(OC)c1OC 14291141 JIRSMUAOAWRKGI-UHFFFAOYSA-N 475.973 3.923 0 40 JHAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1 15311336 CEKCAYLTDSYTEK-UHFFFAOYSA-N 489.594 3.768 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2)cc1 15536426 LKPNCPOMWTYGFY-RUZDIDTESA-N 497.592 3.738 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Br)cc1F 16429042 XCQIKLSBOWPPSW-UHFFFAOYSA-N 471.348 3.780 0 40 JHAB C[C@@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)NC(=O)NC1CCCC1 16746974 LVYITLRPIGFRDB-IERDGZPVSA-N 485.968 3.901 0 40 JHAB COc1cccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c1 16960555 YGCVLFKESKZMAI-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCC[C@H](C)C3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992814 MUPKSMRLCLNUQX-LPHOPBHVSA-N 482.606 3.647 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)c(C)c1 17025850 WANFZYXQXJQKSY-UHFFFAOYSA-N 469.013 3.954 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3n2CCN3c2ccc(OCC)cc2)cc1 17307718 FEJJVGARYXYUNY-UHFFFAOYSA-N 467.551 3.736 0 40 JHAB CC[C@@H](CNC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1 17599211 RXQZGPANNFOQGR-AWEZNQCLSA-N 451.474 3.963 0 40 JHAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCc3ccccc3C2)cc1 19211224 UCIUHHDYSWQVAD-XMMPIXPASA-N 477.565 3.700 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c1nc1ccccc12 20675396 UVYZFAKDOYLSQY-FGZHOGPDSA-N 451.523 3.969 0 40 JHAB COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1ccccc1 22109153 CSIMFTRHUNQZJM-UHFFFAOYSA-N 478.416 3.832 0 40 JHAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(Cc2ccsc2)CC1 22781980 MCBNPHSJPKJZST-UHFFFAOYSA-N 474.630 3.599 0 40 JHAB O=C(CN1CCN(CC(=O)N[C@H](c2ccccc2)c2cccs2)CC1)Nc1ccccc1Cl 22782078 RRPRQXIHUJFWTQ-RUZDIDTESA-N 483.037 3.863 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1F)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 22786905 FIZBDYYZGUEGBY-HNNXBMFYSA-N 497.621 3.997 0 40 JHAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 23804739 WFBTZTBDADRPSD-KRWDZBQOSA-N 463.409 3.597 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110230 WOVYWLNBKIBBCU-MRXNPFEDSA-N 485.389 3.580 0 40 JHAB COc1cccc(CSc2nnc(Nc3ccc(OC)c(OC)c3)c(=O)n2-n2cccc2)c1 28534972 JWUSWZDCGBEZAK-UHFFFAOYSA-N 465.535 3.813 0 40 JHAB Nc1nc(CN2CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)nc2ccccc12 29862842 WSWZDLFMXWLESP-VWLOTQADSA-N 493.567 3.624 0 40 JHAB Cc1nc2c(C(=O)N3CCC(C)CC3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616035 HRKDLCXUQDCOTI-MRXNPFEDSA-N 458.609 3.700 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c(C)c1 32639983 ZJDXGALSHOYUBU-RTBURBONSA-N 464.012 3.670 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 32640364 UOELEIFTPAQJBC-FUHWJXTLSA-N 485.965 3.640 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1 33808957 NXVDJIYLXSJKBL-FCKOQQNDSA-N 470.550 3.657 0 40 JHAB CCN(CC)CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 36046858 VIAQCZCJGMLOBE-UHFFFAOYSA-N 455.374 3.749 0 40 JHAB CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2CC)c1 46027690 NSMCZKPQTNHUHS-UHFFFAOYSA-N 495.601 3.866 0 40 JHAB COc1cccc(CN(CC(=O)NCCc2ccc(OC(F)F)cc2)C2CCC(O)CC2)c1 57265604 PHZVMUUICOCMNJ-UHFFFAOYSA-N 462.537 3.761 0 40 JHAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CCc3ccccc3)c2=O)c1 57492243 HYDZDUJKWDJAOB-IBGZPJMESA-N 461.587 3.968 0 40 JHAB CC(C)[C@H](Sc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 65575771 CBRKBZQVBJKSLA-FQEVSTJZSA-N 452.573 3.602 0 40 JHAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@](C)(c4ccc(F)c(F)c4)C3=O)ccc2c1 89914297 HAGNWMALFITHPY-RUZDIDTESA-N 467.472 3.552 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1C 100664139 WYWSVRPYAIQZIA-AJKYEQNVSA-N 455.510 3.901 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223091043 RRRDJONANFKIIP-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(Br)cc1 223506298 DEUGDVSBCCVOLH-UHFFFAOYSA-N 467.385 3.814 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223747091 MYNYXNCNTRQUSQ-IBGZPJMESA-N 461.562 3.539 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 223786775 MUAFIOQFBVRCGO-QFIPXVFZSA-N 462.612 3.790 0 40 JHAB O=C(NCCOCc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224207288 YDVWPXBYXGHNPS-IBGZPJMESA-N 485.433 3.868 0 40 JHAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 224294163 RDLNIPQPVBGFTJ-OAQYLSRUSA-N 470.595 3.625 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224636589 NWUMYKGDKDHVLO-KRWDZBQOSA-N 469.969 3.658 0 40 JHAB Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC2CCCCC2)c1 224724644 PFZKPOLNKSAXRA-NKKJXINNSA-N 479.621 3.502 0 40 JHAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 225078794 VSXVYOQMFLWJLP-OAQYLSRUSA-N 465.015 3.749 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(OC)cc21 225192025 RUAMNINCRVONOM-NHCUHLMSSA-N 476.595 3.667 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)sc2c1CCCC2 225371669 XGEKGNBUQXHAHU-UHFFFAOYSA-N 474.604 3.904 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 225904950 NQKRQUNZJHSLEF-SFHVURJKSA-N 450.004 3.749 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](CC(C)C)C(=O)NC3CCCC3)[C@H]4C2=O)c1 245227239 HRVPYYPZJFBQSJ-USHMZBSOSA-N 480.605 3.607 0 40 JHAB NC(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1 257337327 YSJBRJMANSNRHY-HXUWFJFHSA-N 457.379 3.719 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1C[C@H]1CCCO1 260922583 QCVWROIBRBTJPB-MQNAVGNWSA-N 462.575 3.810 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 260982063 OHBPGJMQNNBQPL-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(Cc2ccccc2)CC1 408556767 JRQSEWGSFINWIA-VWLOTQADSA-N 477.630 3.585 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)c1ccccc1 408560269 ODYUTZUBMBPRMB-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N[C@@H](C)CCc1ccccc1 408583796 KGCSJNSULWGHGD-NRFANRHFSA-N 466.603 3.990 0 40 JHAB CCc1nc(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)C(=O)O)n[nH]1 408631535 KCXWSASQCKPOBC-GRSHGNNSSA-N 455.492 3.901 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 408644636 HIVUOKLVPNXCDQ-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1 408650473 AWWXNBWPZCLRRX-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(OC)c2)c1 408660399 LFFKEXZJSILKQD-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C)c4C)cc3)C(=O)[C@@H]12 408666730 ROLRDYHEGWZNAO-LTLLVOOCSA-N 458.514 3.801 0 40 JHAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)NC1CCCCC1 408675614 JQICOWKPHVAYOR-UHFFFAOYSA-N 492.041 3.922 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1 408704216 YNWHVHYXUREZBW-UHFFFAOYSA-N 455.561 3.585 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 409039072 QHODPQZLDJBOLS-WLGHQHAYSA-N 476.598 3.894 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O 409114767 JERYAPQSGWTQHO-UHFFFAOYSA-N 478.739 3.658 0 40 JHAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585286033 GZJZOBVBJVENSQ-DURWQBQJSA-N 460.659 3.545 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc(F)cc3)ccc21 643583839 CUPSZBLYNUEVIT-UHFFFAOYSA-N 455.574 3.831 0 40 JHAB Cc1nn(CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)c(C)c1Cl 643584213 IQWMARJOEYRHCH-UHFFFAOYSA-N 483.012 3.673 0 40 JHAB COc1cccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549168345 VNOVPMDWGITGCZ-DEOSSOPVSA-N 475.589 3.550 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCc3ccccc3)cc2c1 880100 COHVZCAZPPBSTO-QFIPXVFZSA-N 451.592 3.635 0 40 JHAB CCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21 936957 UFCBVELKCWVSRN-IBGZPJMESA-N 485.342 3.771 0 40 JHAB OCc1c(Br)c(Br)c(Br)c(CO)c1Br 2300608 XQNHKUWGPUQMOB-UHFFFAOYSA-N 453.750 3.721 0 40 JHAB O=S(=O)(c1ccccc1)N1CN(c2ccc(N3CCOCC3)cc2)c2nc3ccccc3nc21 3167255 DDQIXURDMYCSBD-UHFFFAOYSA-N 473.558 3.771 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(Cc3cccc4ccccc34)n2N)cc1 3220419 BJUKULVBAQCZCQ-HNNXBMFYSA-N 460.563 3.814 0 40 JHAB CN(C(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)C(c1ccccc1)c1ccccc1 3329602 RCRDUUZTXCIGDS-UHFFFAOYSA-N 467.504 3.969 0 40 JHAB Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 4434596 DAHPADIGCOCADO-QGZVFWFLSA-N 457.943 3.599 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2)c1ccccc1 6546462 BCKNBESAJBQPEJ-UHFFFAOYSA-N 450.564 3.925 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 8586352 VNOPZJDLFPFULN-HSZRJFAPSA-N 468.602 3.610 0 40 JHAB O=c1/c(=C/c2cc(Br)cc(Br)c2O)sc2nc3ccccc3n12 8809502 XZISCQZGAYYRBR-MLPAPPSSSA-N 452.127 3.688 0 40 JHAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 8826354 NCLJVBAPSFKEQV-UHFFFAOYSA-N 490.520 3.886 0 40 JHAB O=S(=O)(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 9119340 SRHAJOKXFVHBFH-MDWZMJQESA-N 494.944 3.666 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc(N2CCCCC2)cc1 9209262 LHQRIFBIIDULJM-UHFFFAOYSA-N 471.501 3.883 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9245010 NETADUFLHMIRFA-NTEUORMPSA-N 481.618 3.752 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)COc1ccc(C2SCCCS2)cc1 9253015 DXWOTAAAGOGJJY-MAUKXSAKSA-N 466.625 3.882 0 40 JHAB CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OCCC)cc4)nn3c2=O)cc1 9307273 KSWCEAFFWDWABQ-QJOMJCCJSA-N 477.586 3.617 0 40 JHAB CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)cc1 9415463 DCSIHBYYVCBSIN-UHFFFAOYSA-N 465.535 3.938 0 40 JHAB CSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 9431816 HRPLQWMNSNTTEY-MRXNPFEDSA-N 468.044 3.979 0 40 JHAB C[C@H](NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)C(=O)Nc1cccc(Cl)c1 9530706 WJXWKXGXTGFITJ-KRWDZBQOSA-N 481.984 3.635 0 40 JHAB COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3)CC2)cs1 9573667 NBLBHHZNRGQSQN-UHFFFAOYSA-N 451.552 3.687 0 40 JHAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9591500 FXORRGRPLLGDTF-UHFFFAOYSA-N 495.626 3.707 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 9632396 KSOSFLTTZAPJPM-UHFFFAOYSA-N 467.595 3.954 0 40 JHAB O=C1CN(C(=O)COC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c2ccccc2N1 9633899 XMTMFXQQBMJCNQ-UHFFFAOYSA-N 499.552 3.555 0 40 JHAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccc2c(c1)OCO2 9672367 HPWBHOMLORHRDB-CQSZACIVSA-N 457.483 3.794 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9792013 RPOYABIXQGIDLT-KRWDZBQOSA-N 465.506 3.563 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)N1CCCC1 9875058 GCJWHNQDAJSXAF-HSZRJFAPSA-N 450.583 3.892 0 40 JHAB COc1ccc(C(=O)Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)cc1 9886101 FJXBKUMUHQTFDL-HMAPJEAMSA-N 458.495 3.693 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 12482700 ASPWGPRWDXGPSL-CYFREDJKSA-N 493.564 3.702 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c(C)c1 12486170 VSQJUOHHDDFNFP-GJZUVCINSA-N 489.572 3.696 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 12532525 WASFWOLHFYLRRD-UHFFFAOYSA-N 489.553 3.914 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)cc2)cc1 12535967 SPPRUTFQURQUST-UHFFFAOYSA-N 495.601 3.857 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12548635 ASDJANQZYJSFFP-UHFFFAOYSA-N 483.565 3.735 0 40 JHAB CCNC(=O)NC(=O)[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 12689453 HMZFHBULIJQGGQ-AEFFLSMTSA-N 471.608 3.865 0 40 JHAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)CC1 12749188 AUMICISVNZFOAO-KRWDZBQOSA-N 464.595 3.712 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)o2)cc1 12785106 GJDIMWCCOOTGEK-UHFFFAOYSA-N 450.586 3.631 0 40 JHAB Cc1nc(-c2cccc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)cs1 12813579 TXINOGPRIZDLIH-AWEZNQCLSA-N 473.576 3.585 0 40 JHAB COc1cc(NC(=O)C2CCCC2)c(C(=O)O[C@@H](C)C(=O)NC(=O)Nc2ccccc2)cc1OC 12854476 IVLMISNRTCZDGA-HNNXBMFYSA-N 483.521 3.726 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CCc1c(C)c3ccc(OC)c(C)c3oc1=O)CC2 12900532 MUTMARAVIKHFAQ-UHFFFAOYSA-N 451.519 3.953 0 40 JHAB biogenic CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 13001926 WSUIQOYNNPMYRS-UHFFFAOYSA-N 488.466 3.669 0 40 JHAB O=C(CSc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1)Nc1ccc(F)cc1 13030313 HKPPIAMJBGDQAL-UHFFFAOYSA-N 469.519 3.983 0 40 JHAB CC1CCN(C(=O)CSc2nnc3n(CC(=O)N4[C@@H](C)CCC[C@@H]4C)c4ccccc4n23)CC1 13085740 FCWNWDSOZLXLPG-OALUTQOASA-N 482.654 3.824 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2F)CC1 13505508 XUDYSRINUBMDON-SANMLTNESA-N 472.568 3.975 0 40 JHAB COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCn3c2nc2ccccc23)cc(OC)c1 13592383 RBZAUYVZYCDJED-QHCPKHFHSA-N 485.544 3.833 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(OC(C)C)c2)cc1C(=O)N1CCC(C)CC1 13647706 UNZMANLZHNSABX-UHFFFAOYSA-N 460.596 3.833 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 13676701 PTJBSWMCVIXHPK-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB CC[C@H](C(=O)Nc1ccc(I)cc1C)N(c1ccc(F)cc1)S(C)(=O)=O 13715629 SZPRVXKHAIJGQZ-QGZVFWFLSA-N 490.338 3.922 0 40 JHAB Cc1c(O)ccc2c(COC(=O)[C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)cc(=O)oc12 13988539 IIBJENGXRYANPH-CYBMUJFWSA-N 461.392 3.922 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc(OC)c(OC)c3)n2C[C@@H]2CCCO2)cc1 14137700 XJKMDAQRAFQMLS-FQEVSTJZSA-N 498.605 3.558 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccccc1SCC(=O)N1CCCC1 14246621 UAJGZBWBHSDIMO-UHFFFAOYSA-N 499.614 3.725 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)OCCO2 14400407 HRKWBQNPCLZJCU-UHFFFAOYSA-N 478.876 3.925 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(Cl)ccc1C 15019879 TYKYRGXFPWBBLL-UHFFFAOYSA-N 494.042 3.957 0 40 JHAB CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc(C(F)(F)F)c3)co2)s1 16047747 PJQQIUWVSIKVIN-UHFFFAOYSA-N 471.438 3.980 0 40 JHAB CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(OC)c(Br)c2)c1 16687776 HIJWRSHLHFDOAO-UHFFFAOYSA-N 463.328 3.723 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/C=C/c3ccccc3)c2=O)=N1 16700010 COOWPSPYNUGPMU-RFEGFLMKSA-N 450.585 3.913 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccccn2)cc1 16789523 CEWKCTZPAZIRHT-UHFFFAOYSA-N 475.530 3.840 0 40 JHAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 19823589 IIILPUNBSAWPIP-NRFANRHFSA-N 478.662 3.915 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19940624 AIZICULOQGNBHP-AREMUKBSSA-N 499.619 3.546 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(C)=O)c1 20007236 NGMHOLITQPRQGL-JOCHJYFZSA-N 466.559 3.735 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 20105293 UJPWSUJWKUDXLQ-UHFFFAOYSA-N 487.025 3.692 0 40 JHAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 20343114 VAXQPOSRJVZBNW-PIKOESSRSA-N 473.551 3.724 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N[C@H](C)c1ccc(Br)cc1 22253106 MCBRKWCYUSLKRN-CYBMUJFWSA-N 485.400 3.743 0 40 JHAB COc1ccc([C@@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc1OC 22609403 GFIZPEIFBXVGTP-FQEVSTJZSA-N 469.542 3.564 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929498 QDGVBKVOSIIMEV-AREMUKBSSA-N 472.568 3.776 0 40 JHAB CCc1cc2c(=O)n(CCc3ccc(OC)c(OC)c3)c(SCCN3CCOCC3)nc2s1 24294840 PMYCESHNAVADDU-UHFFFAOYSA-N 489.663 3.705 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S[C@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nc2c1 24979220 WPNZFCGIRFZXQA-IXDOHACOSA-N 483.590 3.810 0 40 JHAB CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC1 25390753 JESILSMZYZVASO-UHFFFAOYSA-N 456.395 3.960 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)c1 25475605 FOPLXYWIYXKTQX-UHFFFAOYSA-N 464.341 3.695 0 40 JHAB COc1ccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1OC 27793843 WKIYCTNOHOQPOV-HNNXBMFYSA-N 488.389 3.849 0 40 JHAB COC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)sc(C)c1C 27992644 PJMDELGKWLVUJJ-AWEZNQCLSA-N 456.611 3.561 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2Cl)cc1 28208207 CZPDFXWWWCRDNL-UHFFFAOYSA-N 468.959 3.565 0 40 JHAB COc1ccc([C@H](CNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)N(C)C)cc1 28932295 DHDQXELBAFIDHI-QHCPKHFHSA-N 488.617 3.849 0 40 JHAB COc1ccc(-c2noc(CS(=O)(=O)Cc3csc(-c4ccccc4)n3)n2)cc1OC 32796923 CEWDTADPAYUDTJ-UHFFFAOYSA-N 457.533 3.992 0 40 JHAB CC(C)N(C[C@@H](O)COc1cccc2ccccc12)C(=O)Cc1csc(N2CCCC2=O)n1 32802805 MYRMFNBMSMZORZ-HXUWFJFHSA-N 467.591 3.643 0 40 JHAB O=C1c2ccccc2C(=O)N1CCCCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCC1 32854479 OQRPABKAKCMJBT-UHFFFAOYSA-N 475.950 3.656 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 34746887 MGHCMGYJCUROOG-LJJBLSSYSA-N 462.571 3.627 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1 35375651 OZXUELISYIIBOP-ZASNTINBSA-N 490.563 3.952 0 40 JHAB COc1cc(C(=O)Nc2cc(Br)ccc2N2CCOCC2)cc(OC)c1OC 39969502 REAXDXYYMGDYPO-UHFFFAOYSA-N 451.317 3.564 0 40 JHAB CCN1CCN(c2ccccc2NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)CC1 39996377 QOHYBSDLVTULFE-UHFFFAOYSA-N 478.622 3.545 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 40399324 WNQLAEFGHHYQGR-ZDUSSCGKSA-N 474.304 3.893 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)cc1 40399663 RMUYNERPHNISTE-GOSISDBHSA-N 493.495 3.674 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)N(Cc2ccco2)CC(F)(F)F)cc1 49580928 ZBSQBRDHXFXMRD-INIZCTEOSA-N 475.533 3.552 0 40 JHAB O=c1c2sccc2n2c(=O)n(Cc3c(F)cccc3Cl)nc2n1CCc1ccccc1 64946327 WNJOFJNIZUXKPU-UHFFFAOYSA-N 454.914 3.956 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)N1CCc2ccccc2C1 67318508 YCNSAVJIQPXOCC-UHFFFAOYSA-N 463.497 3.698 0 40 JHAB O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3cc(F)ccc23)CC1)c1ccccc1 95948790 PBNSLFGHIICMQB-UHFFFAOYSA-N 454.449 3.735 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 100398697 UOVSSRSFXGIFHG-OVFSYLBISA-N 458.514 3.655 0 40 JHAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3nc(-c4ccccc4)cs3)CC1)C(=O)C2 102450412 REJUJMJQTXLHMH-FDDCHVKYSA-N 459.637 3.657 0 40 JHAB CC1=C[C@H]2[C@@H]3C(=O)N(C[C@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccccc3Cl)N2c2ccccc21 102801302 YJYDSMJKSIHBNT-MBPADAORSA-N 476.960 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218228499 LUIVTCSJUVULPM-WOIUINJBSA-N 495.439 3.919 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 218442184 JIXFFOIWDGJEHI-ROUUACIJSA-N 454.903 3.531 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222427693 AHIZEQRUFQOUEC-OAQYLSRUSA-N 494.057 3.746 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 223126470 JAIWNNBZQNUTDN-UHFFFAOYSA-N 457.364 3.917 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223168479 PMNVZBASFLESPT-CQSZACIVSA-N 451.386 3.581 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCOCC2)cc1 223343037 IYVKKOSXPWAZTF-UQQQWYQISA-N 491.613 3.676 0 40 JHAB O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(C(F)(F)F)cc1 224277992 WTNVHLIXVXZDRR-UHFFFAOYSA-N 463.485 3.623 0 40 JHAB CCSc1nnc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 224748073 LXCVWARCJISKEG-UHFFFAOYSA-N 468.548 3.854 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224774774 UTBXPUMQUCGOOB-AREMUKBSSA-N 491.613 3.555 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224796717 XWPMRDNWGRMNEX-JOCHJYFZSA-N 482.021 3.936 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1 224861506 JGOOCKVNSXGNCR-UHFFFAOYSA-N 467.263 3.752 0 40 JHAB CC(C)Sc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 225057013 VLLULAMNQYGFST-UHFFFAOYSA-N 477.018 3.597 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 225385879 MRHDYBKOYUPGPF-GOTSBHOMSA-N 490.614 3.816 0 40 JHAB O=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 225653138 KHQAKZFKQNLWAP-UHFFFAOYSA-N 450.608 3.922 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCC2(CC1)C[C@@H](Oc1ccc(F)cc1)CO2 257223506 DXQIHICYKXVUHY-HXUWFJFHSA-N 467.497 3.939 0 40 JHAB Cc1oc2c(c1C(=O)N1CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C1)CCCC2 257248183 JCNNUSKGCQPBSG-REWPJTCUSA-N 466.578 3.625 0 40 JHAB COc1ncccc1C(=O)N1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)N(CC(C)C)C2=O 257286223 PKTXBAYMUUDJTO-OAQYLSRUSA-N 453.558 3.951 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3CCOC[C@H](Cc4cccc5occc45)C3)ccc21 257311542 UJZHEVFVRIGSDB-GOSISDBHSA-N 463.534 3.880 0 40 JHAB COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)COc2c(F)cccc2C(=O)O)c1 257329936 XMCKSTKCKFZNDE-UHFFFAOYSA-N 467.449 3.869 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3CC)S(C)(=O)=O)cc1 260899818 QCWBHHDNVGZDFJ-GOSISDBHSA-N 477.608 3.665 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1 408671613 ZLTJRHWIIXPYTG-UHFFFAOYSA-N 479.714 3.860 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OCC)cc2)c1 408671670 ZWOCWAIKVOWPKK-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(S(=O)(=O)NC(C)C)c2)cc1 408700472 GOWMENCCFAEKRQ-UHFFFAOYSA-N 462.568 3.981 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)c(C)c1 408920445 HVJWCMKHOHIDOL-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB CCn1cc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c(C)n1 643561423 KSSCHWQPLPOPJJ-SANMLTNESA-N 452.599 3.698 0 40 JHAB O=C(NCC1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643584215 XTKZBHFLSIWKSU-UHFFFAOYSA-N 464.610 3.939 0 40 JHAB COc1ccccc1CN1CC[C@H]2CC(=O)N(CC3CC3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 1534604542 ZQDDRGLULOBXKZ-FXSPECFOSA-N 472.670 3.960 0 40 JHAB COc1ccc([C@H](CC(=O)NCCn2ccc3cc(OC)ccc32)c2oc(C)cc(=O)c2O)cc1 1547139683 XRSFODHPCHQMIB-QFIPXVFZSA-N 476.529 3.964 0 40 JHAB biogenic O=C(c1ccc(C(F)(F)F)cn1)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988398 DOWYINDIFUBIHE-NRFANRHFSA-N 451.420 3.668 0 40 JHAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@@H]1C2 1171274 KGSOZYOLNIZGFG-RZQQEMMASA-N 463.397 3.949 0 40 JHAB COc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2c1 1221869 VUKPGTCSCLPDMW-JOCHJYFZSA-N 470.591 3.832 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 1324504 WOPVLNKJBXMXEX-UHFFFAOYSA-N 483.359 3.890 0 40 JHAB COc1cccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1 1511817 GTGAQWIUVFAINX-UHFFFAOYSA-N 490.512 3.664 0 40 JHAB O=C(CNC(=O)c1ccc2c(c1)OCO2)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 3331667 GPOOUNFRWZEPSC-RUZDIDTESA-N 456.454 3.794 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1 3525861 UWYBJTMHRRNCIX-UHFFFAOYSA-N 457.899 3.969 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCc4ccccc43)c(=O)[nH]c2cc1C 8586081 BUCSZWZOUSTLKE-XMMPIXPASA-N 452.518 3.925 0 40 JHAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)n2)cc1OC 9095261 KHIPSRWZHKXPQA-UHFFFAOYSA-N 458.323 3.881 0 40 JHAB CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 9168162 IAYLKWUKIKMHIB-UHFFFAOYSA-N 460.552 3.666 0 40 JHAB CC[C@@H](CO)n1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2cc(OC)c(OC)cc2c1=O 9169927 YRXWRUPMICVQMN-KRWDZBQOSA-N 471.579 3.705 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 9203036 FXTCINUATAFBQI-UHFFFAOYSA-N 493.585 3.595 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 9378766 CMUOTVZMGDHZGU-OAHLLOKOSA-N 476.649 3.788 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccco3)C2)cc1 9380829 XJZPWYBKNXZKQU-NRFANRHFSA-N 473.576 3.890 0 40 JHAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC)c4ccccc34)cc2)CC1 9404884 YJFGNIMJNKLOMT-UHFFFAOYSA-N 497.573 3.564 0 40 JHAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)c1C 9453805 RBUBZTDBANSIBN-JOCHJYFZSA-N 497.621 3.810 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9464069 ULTCIDLLXZRGAP-AREMUKBSSA-N 487.556 3.667 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCC(=O)NCc1ccc(C)o1 9514072 UMQDHVXVMAUWCR-UHFFFAOYSA-N 465.506 3.893 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N2CCCCC2)cc1 9546724 AWKHOMYSTVGUHX-RUZDIDTESA-N 497.617 3.724 0 40 JHAB O=C(Nc1cccnc1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 9548805 IPQZIZQEBOHQNE-NRFANRHFSA-N 454.939 3.745 0 40 JHAB CCc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1 9569050 UTNQUKUYSGPILB-UHFFFAOYSA-N 453.955 3.971 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9631746 SWXDEXLGJWAMKX-UHFFFAOYSA-N 473.485 3.501 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9729086 RIGMMUAHYFYFKY-DYVFJYSZSA-N 482.541 3.552 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)cc(C3CC3)nc21 9876418 KWYLOKMLMBFVQG-UHFFFAOYSA-N 493.633 3.525 0 40 JHAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9950053 GGCHRDNGCAIHGC-UHFFFAOYSA-N 485.543 3.936 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1 10303040 BCWWUJVMWACLLE-UHFFFAOYSA-N 489.338 3.775 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)CC2)c(C)c1 10677669 ZBAOOANNVQSIPO-UHFFFAOYSA-N 466.607 3.548 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 11207358 HXJGYEBXGMKNJF-FQEVSTJZSA-N 459.499 3.613 0 40 JHAB O=C(COC(=O)c1occc1COc1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 12189636 IBTKKABZSJXULJ-UHFFFAOYSA-N 452.854 3.888 0 40 JHAB NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2ccc(C3CCCCC3)cc2)c1N 12472591 MNRGRMGBSWCTDN-UHFFFAOYSA-N 491.617 3.835 0 40 JHAB COc1ccc(CN(C)C(=O)CSc2nc3ccccc3c(=O)n2-c2ncccc2C)cc1F 12509727 YFKLOVQQDYWPNS-UHFFFAOYSA-N 478.549 3.988 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)cc1 12544752 BZPQXLKMVWNXBW-QFIPXVFZSA-N 469.563 3.656 0 40 JHAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 12569668 AQQOFIYVJFEJHR-DNVCBOLYSA-N 488.660 3.828 0 40 JHAB COc1ccc(CCNC(=O)C(=Cc2ccccc2OC)C(=O)NCCc2ccc(OC)cc2)cc1 12620662 GCTHLZYRSLXNJT-UHFFFAOYSA-N 488.584 3.814 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 12769067 BBIKYPLUXXXLRF-PIIWDFAUSA-N 485.540 3.521 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)Nc2cccc(OC)c2)nc2ccc(Br)cc2c1=O 12779932 HPDMWTAAHAVUEB-ZDUSSCGKSA-N 492.395 3.933 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cs1 12940396 KEICWUFTCMWUOI-KRWDZBQOSA-N 453.495 3.941 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 13059694 VOOKCCHPEOYDBC-UHFFFAOYSA-N 473.576 3.864 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)c1 13506944 READTKHIRPTOOE-VWLOTQADSA-N 493.535 3.990 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1 13507239 VFQKNKSMQGBYRT-DEOSSOPVSA-N 460.534 3.546 0 40 JHAB Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2N=C(O)C[C@H]3c2ccc(OCC(N)=O)cc2)n1 13552349 VGWGFFAGNDZMIV-FQEVSTJZSA-N 468.517 3.934 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 13674220 IANVDKCLCDIVLP-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 13676880 KSHUYFQYJOPANY-UHFFFAOYSA-N 485.556 3.893 0 40 JHAB COC(=O)c1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(OC)cc3)C4=O)CC2)cc1 14998628 IGCCBLCTFSWENO-UHFFFAOYSA-N 499.567 3.600 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ccccc2F)CC1 15433370 KYUYFROWOKDRAS-UHFFFAOYSA-N 481.593 3.728 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 16588378 QPZIBNROJAOMOT-UHFFFAOYSA-N 488.544 3.609 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)c(OC)c1 16840299 AQYBSQAGKXHPRE-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 19234239 KXACROOEKBJHHS-UHFFFAOYSA-N 478.593 3.910 0 40 JHAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 19529708 VEZYTAYSYJXCCV-GYKHTSFTSA-N 498.535 3.632 0 40 JHAB C[C@H](OC(=O)/C=C/c1c(Cl)nc2sccn12)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 22633234 IBRNPLDLQCUAHG-YEZKRMTDSA-N 498.870 3.998 0 40 JHAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 22792269 HAQUYVBXMUPLIB-OAQYLSRUSA-N 474.580 3.676 0 40 JHAB CCN(CC)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccccc1 23197151 PVSNJFNBWASBCU-QHCPKHFHSA-N 457.640 3.544 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCc1nc(-c2cccs2)no1 23221656 ZDKSMCSFZMCADB-UHFFFAOYSA-N 461.565 3.649 0 40 JHAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 23469956 HBDKNHBVKWTSBZ-AWEZNQCLSA-N 493.917 3.913 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 23968209 NODVHYOBKWHHJY-HHHXNRCGSA-N 453.546 3.941 0 40 JHAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)CC1 25064719 DCMQJRSNPYJYIQ-JOCHJYFZSA-N 490.677 3.861 0 40 JHAB C[C@@H](OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 25797508 KXNGKBGNXLFFFS-GOSISDBHSA-N 487.512 3.501 0 40 JHAB COc1cc(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 30029203 CUCYTESWCWNFNB-HSZRJFAPSA-N 477.536 3.981 0 40 JHAB Nc1ncnc2sc3c(c12)CCN(C(=O)c1cccc(OCc2cn4ccccc4n2)c1)C3 32845174 BALTVSZOAWQLAZ-UHFFFAOYSA-N 456.531 3.699 0 40 JHAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCc2ccccc2C1 32975417 AZZIRHGZQIXAOQ-HSZRJFAPSA-N 450.535 3.526 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NCc1ccccc1 34688293 OZYHIQLRMHOLLD-UHFFFAOYSA-N 478.405 3.943 0 40 JHAB C[C@@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@@H]2C1=O)C(=O)c1ccc(Cl)cc1 35900203 IFVDNUREXQREPB-FBCQXCNLSA-N 465.933 3.879 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@H](C(=O)O)c4ccccc4)c(C)c13)CCC(C)(C)O2 36576615 SCGOESUFBIZPNO-QFIPXVFZSA-N 465.502 3.698 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1-n1ccnc1C 38755338 MDNZDKAILDXRHH-UHFFFAOYSA-N 482.606 3.540 0 40 JHAB COc1ccccc1CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 44802772 CZULCQHRILXVBW-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB C[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 44874171 TVKFJWJMFCJGTF-SFHVURJKSA-N 464.031 3.797 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(Cn3nc(-c4ccc(Cl)cc4)[nH]c3=S)CC2)c1 48333821 HLQHFJNZUSJNTJ-UHFFFAOYSA-N 473.986 3.694 0 40 JHAB CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 48513892 CMTMUOGDQSQENB-QGZVFWFLSA-N 473.643 3.610 0 40 JHAB CC[C@@H](C)n1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nc2cc(C)[nH]c2c1=O 67239136 ISCIAEYLXYWQJG-CYBMUJFWSA-N 460.556 3.761 0 40 JHAB Cc1ccc(F)cc1-n1ccn(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(=O)c1=O 67320482 RTCOGRHMAALYRI-UHFFFAOYSA-N 455.795 3.758 0 40 JHAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC(C)(C)C)cc1 222774545 AUHMOZIBADLLMA-LJQANCHMSA-N 463.578 3.703 0 40 JHAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223243569 YKAJVFGESYLIRR-FGZHOGPDSA-N 450.564 3.964 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223259022 PMYXQCONOWOIPY-QHCPKHFHSA-N 487.666 3.646 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224635354 BLTXTOXVALBCBX-QHCPKHFHSA-N 490.069 3.794 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2ccccc2Br)S(C)(=O)=O)cc1 224727971 MSTXOIBCHPOXTR-UHFFFAOYSA-N 483.428 3.753 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225173384 ASEJGEUERXZPPB-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225582377 WYWCUCMAEZFHQW-LJQANCHMSA-N 499.608 3.687 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)ccc21 225735920 DODRPLVGLAPDMO-UHFFFAOYSA-N 478.983 3.997 0 40 JHAB O=C1CC2(CCN(S(=O)(=O)Cc3ccccc3F)CC2)Oc2ccc(Br)cc21 225823347 BTDHVMYGIIHEGI-UHFFFAOYSA-N 468.344 3.918 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 225880034 DEXCYBZGTBIXCF-INIZCTEOSA-N 450.988 3.768 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)c1 225928727 RLVQTYPXKNIJRP-UHFFFAOYSA-N 456.568 3.660 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 226046591 YSJMFBUEHTVGJY-HNNXBMFYSA-N 481.412 3.836 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242750525 ZQMRKJPOIJTHCF-JQVVWYNYSA-N 450.988 3.810 0 40 JHAB CC(=O)N1CCN(CC(=O)Nc2ccc3nc(C)[nH]c3c2)C[C@H]1c1ccc(C(F)(F)F)cc1 257199621 AADOPAKCCAGHLE-NRFANRHFSA-N 459.472 3.734 0 40 JHAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccccc2)CC1)N1CCOCC1 257262338 LLABJCSGBXYZKJ-UHFFFAOYSA-N 456.970 3.890 0 40 JHAB CN(C[C@@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)CCc1nc2cc(Cl)ccc2n1C 257276422 NTRYTBNYYKCPDG-SANMLTNESA-N 493.011 3.592 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2Cl)cc1 260912747 YMKGFUSANIAJCP-SFHVURJKSA-N 486.977 3.800 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260990308 PTYDZPZEPCEBKQ-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 261097041 VFAUVLHTKWIOAX-SJORKVTESA-N 498.020 3.577 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(NC(C)=O)cc2)CC1 408557438 MSOXFCDDCANCRH-UHFFFAOYSA-N 479.986 3.737 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCCCCC1 408594902 PUEKVIFRLMFUDL-UHFFFAOYSA-N 460.575 3.745 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc(C(=O)OC)c1 408614393 BSJNJPYBEGYCFI-QHCPKHFHSA-N 494.525 3.879 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cc(OC)c1O 408811065 KIDHREXSEBIGOV-UHFFFAOYSA-N 454.317 3.524 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)[C@H](C(N)=O)C2 524733953 HYAQJKNIPUCLKB-SFTDATJTSA-N 467.953 3.577 0 40 JHAB Cc1cc(C(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)c2cnn(Cc3cccs3)c2n1 614181227 ZWPRQKYQQMMCEW-UHFFFAOYSA-N 488.617 3.799 0 40 JHAB Cc1cc(C)cc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167193 MKHOKWHLQMUUNX-DEOSSOPVSA-N 459.590 3.768 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCCc2ccccc21 913480 RUBDCOGVTYUWDI-XMMPIXPASA-N 486.576 3.973 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 927514 FUKFUCUJLWZCFL-UHFFFAOYSA-N 452.584 3.932 0 40 JHAB CC(C)(C)C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3[nH]2)C1 1334394 LOBYGJBQKXZMCJ-QGZVFWFLSA-N 450.587 3.613 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 2091911 LWACPERYZWUOFB-VLIAUNLRSA-N 465.289 3.809 0 40 JHAB biogenic CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)sc(C)c1C 3370749 LETJEJFWSPLWMI-JOCHJYFZSA-N 495.504 3.549 0 40 JHAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N1CCc2ccccc21 6093640 FTAKMQADEGZRHR-OAHLLOKOSA-N 456.545 3.684 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C[C@@H]1CCCO1)C(=O)CNC(=O)c1cccs1 8624710 NVBQCMRLPXTBOG-NZQKXSOJSA-N 485.650 3.840 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)c1 8825553 NYQLDQNGMRYBSA-UHFFFAOYSA-N 479.558 3.931 0 40 JHAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2F)cc1Cl 9009752 RTBNTCKYXHHNPS-UHFFFAOYSA-N 467.888 3.534 0 40 JHAB O=C([C@@H]1CN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccccc2O1)N1CCCCC1 9056347 NGMFDCBGGLMNAW-VWLOTQADSA-N 494.551 3.806 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 9190909 YYFWLZWLLQAGSH-JKSUJKDBSA-N 463.987 3.717 0 40 JHAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccc(Cl)cc1 9425368 SPELOLVFEPTTAZ-UHFFFAOYSA-N 464.905 3.729 0 40 JHAB O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9469684 FAUNIGYYGQYIAP-UHFFFAOYSA-N 467.576 3.862 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1Cc1ccc(F)cc1 9476841 NBHYZELAXUETKC-MHZLTWQESA-N 491.519 3.713 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCc5ccccc54)s3)CC2=O)c1 9517901 LGPSVLMCGFMUFS-QGZVFWFLSA-N 493.614 3.520 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)c(=O)c12 9576886 VYIKSXNEANMMON-UHFFFAOYSA-N 462.487 3.510 0 40 JHAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9586384 BLIVOPAPABRBRI-CYBMUJFWSA-N 455.609 3.657 0 40 JHAB CN(C)C(=O)[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)c1ccccc1 9604571 DZJOFLHFGVZBNL-FQEVSTJZSA-N 459.593 3.924 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cccc(Cl)c1 9704174 MQKKKDZEXNODSZ-UHFFFAOYSA-N 455.875 3.513 0 40 JHAB COc1ccc(OCCOC(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)cc1 9713955 PWEIFEBDVJJBBF-UHFFFAOYSA-N 485.558 3.760 0 40 JHAB O=C(c1ccccc1)c1ccc(OCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1 9796492 SJKASGHFNCFRGR-HSZRJFAPSA-N 497.551 3.741 0 40 JHAB CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)nn12 9942687 WLXSTKVLJNJGIF-KRWDZBQOSA-N 483.619 3.573 0 40 JHAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1 9974273 HLRNTKASYGKMTN-DOTOQJQBSA-N 451.386 3.727 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H](c1ccco1)N1CCCC1 9996071 CRUCMOFVBXQTJB-LADGPHEKSA-N 469.607 3.689 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2cc(C)cc(C)c2)cc1OC 10541433 DWOGDSAQRHMVNN-KRWDZBQOSA-N 460.596 3.774 0 40 JHAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)N(CC(C)C)CC(C)C)cc1OC 11166813 BFFFGOPAMNVQOQ-UHFFFAOYSA-N 450.576 3.986 0 40 JHAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5cccc6ccccc56)CC4)ncnc32)cc1 12310222 HVTXOSJNTZJVKL-UHFFFAOYSA-N 463.545 3.563 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)C1 12324121 IDGPJBALRHZVPP-MRXNPFEDSA-N 473.576 3.512 0 40 JHAB CCn1c(SCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)nc2ccccc2c1=O 12415714 VDWSEBZEZCFBSN-UHFFFAOYSA-N 454.508 3.785 0 40 JHAB C[C@H](C(=O)O)n1c(SCC(=O)N(C)CCOc2ccc(Cl)cc2)nnc1-c1cccs1 12743250 BPEOTWAJFANWEG-CYBMUJFWSA-N 480.999 3.935 0 40 JHAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12767518 JEJYEXAEDHOBEL-HSZRJFAPSA-N 460.571 3.989 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2[C@@H]2CCCC[C@H]2C)c1 12802393 AGBJHKSTJZCVOA-CRAIPNDOSA-N 494.621 3.747 0 40 JHAB COC(=O)c1ccc(CS[C@@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 12817300 CIYVEKVHQMMSKL-ZDUSSCGKSA-N 471.000 3.637 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1 12818448 CSRILLLRPHVPJE-AWEZNQCLSA-N 475.920 3.692 0 40 JHAB COc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 13030598 LGIPNGGOLHJKEA-SANMLTNESA-N 489.576 3.965 0 40 JHAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1 13096598 PQZYTRXHHWYNBP-KADSFNECSA-N 499.413 3.842 0 40 JHAB O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13303903 ZASZBWYUOMVXFD-UHFFFAOYSA-N 482.631 3.735 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508333 AEANZJAWTGPEPG-RUZDIDTESA-N 493.514 3.555 0 40 JHAB CC1(C)Cc2c(sc3c2c2nc(-c4cccs4)nn2c(=O)n3CC(=O)N2CCCCC2)CO1 13718366 JLIRFQMWMBFZLO-UHFFFAOYSA-N 483.619 3.698 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)s2)cs1 14185166 LKEQGKXPNCWLHL-INIZCTEOSA-N 477.633 3.567 0 40 JHAB COc1c(C)cccc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14269082 SNINUBMQKJGVAF-UHFFFAOYSA-N 459.440 3.536 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)cc1C 15019818 XQWTWQNOOHUYRS-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(Cl)cc1C 15318729 OMPFPPMLTGJCGU-UHFFFAOYSA-N 452.960 3.849 0 40 JHAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCCCCC1 15591304 RYSVQVWEGQQWHD-UHFFFAOYSA-N 492.041 3.876 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(CC)S3(=O)=O)cc1 15731769 RHJWLEWMCQYLLP-UHFFFAOYSA-N 470.576 3.802 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4F)cc3)nc2s1 15772391 VJFNEINKXRPQMU-UHFFFAOYSA-N 466.494 3.852 0 40 JHAB CCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2C1 15880179 PVTRQYZEWZCJCX-UHFFFAOYSA-N 462.641 3.727 0 40 JHAB O=C(c1ccccc1Oc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 18013151 JOFNCFGSFIINCN-UHFFFAOYSA-N 494.569 3.787 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 18244767 RYIVNMWRLJRPKY-JRSMBCBASA-N 460.530 3.879 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C 20083669 DBFUEAOENCDULA-DEOSSOPVSA-N 489.599 3.937 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)ccc1N1CCCC1=O 20457830 QNFIHFWLRYIQBU-UHFFFAOYSA-N 463.559 3.853 0 40 JHAB CCCOc1c(Br)cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1OC 21540752 KMCBNVMMWUPMIW-UHFFFAOYSA-N 468.344 3.827 0 40 JHAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)CC1 22610308 IUDSQYMBKKXNJW-GFCCVEGCSA-N 483.878 3.743 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(-n5cccn5)nc4)c23)C1 24528699 BLXLGDFVOPWTMB-QGZVFWFLSA-N 475.622 3.841 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccc(Cl)cc1Cl 24782620 QCBYREVIIBYGHL-AWEZNQCLSA-N 477.300 3.564 0 40 JHAB O=C(NCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 26109354 YONGPLSPFZGOPR-UHFFFAOYSA-N 476.470 3.527 0 40 JHAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2C(=O)C(=O)N(CC(F)(F)F)C2=O)cc1 32858425 JBROMBMNNCKCSB-UHFFFAOYSA-N 499.829 3.823 0 40 JHAB O=C(c1cccc(Br)c1)N(CCO)CCCN1C(=O)c2cccc3cccc(c23)C1=O 34702493 FZELCHHLZUFUNT-UHFFFAOYSA-N 481.346 3.723 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3)o2)CC1 35266972 MCHXJSUUXSZMCU-UHFFFAOYSA-N 464.541 3.813 0 40 JHAB COc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3oc(C)cc3n2)s1 35429602 AWEZHEUJTXSQJX-UHFFFAOYSA-N 458.525 3.701 0 40 JHAB CCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc(OCC)c(OCC)c3)nnc12 35528275 UAPKDHFWRDZLCE-UHFFFAOYSA-N 483.594 3.562 0 40 JHAB O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc(Cl)cc1 35532482 KPMLFRLIMWRSRR-AWEZNQCLSA-N 475.983 3.669 0 40 JHAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(SCc3cn4ccccc4n3)cc1)C2=O 40040346 DVDGTKSBTJEJHD-UHFFFAOYSA-N 463.563 3.772 0 40 JHAB CC(C)c1ccc(-n2ncc3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)cnc32)cc1 57486540 PCHWYLWNVJBBCZ-UHFFFAOYSA-N 453.905 3.815 0 40 JHAB COc1cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)cc(OC)c1OCC(N)=O 62590045 VRDBIQYNMWRVLR-QFIPXVFZSA-N 499.361 3.850 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)N[C@@H]1CCc2ccccc21 67292075 LHUMMOZVKFMFNN-HSZRJFAPSA-N 479.536 3.956 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)c1CCO 67301316 PLZOXTBSNVLKAC-KRWDZBQOSA-N 487.522 3.910 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c1 67689481 HHTJLRXGJFOMQU-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB O=C(COC(=O)COc1ccc(I)cc1)Nc1cccc(C(F)(F)F)c1 72330976 ROXCVRVECFPJTB-UHFFFAOYSA-N 479.192 3.871 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 100664096 OXCMENIPECJHDG-XPRTXTSQSA-N 461.901 3.937 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccccc4)=NN(c4ccccc4OC)[C@@H]3C2=O)cc1 100909657 IQJNBQQCXJXSGV-VWNXMTODSA-N 469.497 3.711 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 101191587 DSHAQGUAJNATGI-SGNDLWITSA-N 457.486 3.705 0 40 JHAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(Cc4ccccc4Br)C3=O)ccc21 215057268 HSGXKRJKPCDRAR-LICLKQGHSA-N 458.337 3.876 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OC)c(OC)c1 223024828 DVTATALRHQBUMC-MRXNPFEDSA-N 477.399 3.952 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223253158 HZUXPCAIEOOWTF-FQEVSTJZSA-N 491.629 3.542 0 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O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 224842139 CXVPHILNXWHMDI-UHFFFAOYSA-N 469.651 3.918 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 225042788 AGXLXQCBAPBBOH-UHFFFAOYSA-N 495.601 3.810 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCc1ccc(Cl)cc1 225095731 WVKBSCBUSNJGEO-UHFFFAOYSA-N 465.015 3.815 0 40 JHAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2nnc(NC(C)=O)s2)cc1 225151358 FMIRVURQBVLPDD-UHFFFAOYSA-N 454.917 3.752 0 40 JHAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257245936 IRTOLKAMICWVPW-FQEVSTJZSA-N 463.553 3.529 0 40 JHAB COCCNc1nc([C@H]2CCCN(CC(=O)Nc3ccc4c(c3)OCCO4)C2)cc2ccccc12 257343453 ZTCHKPAHRUZVHF-FQEVSTJZSA-N 476.577 3.882 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1 260759717 DDEPRFUFPPMSKT-GOSISDBHSA-N 460.581 3.787 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 260888128 HPUXGBRGTCUFSL-HXUWFJFHSA-N 473.639 3.542 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1 408591431 MGSIQNAQVXJMMN-GOSISDBHSA-N 460.596 3.732 0 40 JHAB 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(c2cccc(Cl)c2)C1 408642072 NQILBPJHXSLBFP-CVURWPNZSA-N 476.916 3.610 0 40 JHAB CCc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408646097 NXLMQLQVTZFEJI-UHFFFAOYSA-N 454.523 3.962 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408658951 SALYMHZOKSUWRP-QGZVFWFLSA-N 485.968 3.621 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408668589 VDSJXLSANLFITL-UHFFFAOYSA-N 466.412 3.783 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409061515 DXEKOPJJMIHWFO-MAANWLFQSA-O 478.956 3.682 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cccnc2)CCO1 585283201 CIJKMBZSIJOFBV-HHHXNRCGSA-N 477.536 3.560 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC(C(=O)N5CCC[C@@H](C)C5)CC4)c(=O)c23)cc1 642280185 ALJJGPDBXXDBTM-LJQANCHMSA-N 492.645 3.931 0 40 JHAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2ccnc2C(C)C)Cc2ccccc21 643555236 WRKPYPRGSJKSEV-UHFFFAOYSA-N 483.657 3.519 0 40 JHAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1 887211 DMNXYBXYSVOFCU-QHCPKHFHSA-N 494.621 3.679 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 914680 ABHFVDTXEIWQSP-UHFFFAOYSA-N 480.542 3.916 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(OC)cc3OC)c2)cc1 3340843 KQXDTPBKUMNDRR-UHFFFAOYSA-N 499.541 3.577 0 40 JHAB Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 3419939 VQOCKKGWNVXWFO-UHFFFAOYSA-N 463.806 3.619 0 40 JHAB O=C(O[C@H]1CO[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4802860 LVHHCEXZCXPQGX-WBADGQHESA-N 464.445 3.989 0 40 JHAB CC(C)CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 8745404 ZVJOBJWOGJGYEY-INIZCTEOSA-N 453.564 3.968 0 40 JHAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Br)ccc2Cl)CC1 8897407 JIYWMQAXYJOXEU-UHFFFAOYSA-N 495.830 3.898 0 40 JHAB COc1ccc2c(CC(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)coc2c1 8897995 VEXUWRVDBCDXGF-UHFFFAOYSA-N 478.936 3.532 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)c(C)c1 8944992 PEJYQAIHOBYYEN-GOSISDBHSA-N 479.396 3.791 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)cc(OC)c1OC 9064525 NHDNUQXDKOIQIX-UHFFFAOYSA-N 454.552 3.770 0 40 JHAB CCn1cc(C(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)c2ccccc21 9095920 OWWKXIFHKFVXPS-UHFFFAOYSA-N 477.590 3.746 0 40 JHAB COc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)cc(OC)c1OC 9124562 ULRBBRWEUXVUOO-QFIPXVFZSA-N 487.940 3.698 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)sc2c1CCCC2 9194614 AQSWFZQTPALASM-UHFFFAOYSA-N 454.548 3.979 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N(C)Cc3ccccc3)CC2=O)c(OC)c1 9197037 SPRHHLZWKHNSEP-FQEVSTJZSA-N 487.556 3.968 0 40 JHAB Cc1nn(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c(C)c1Cl 9248820 RLELVRUFOIYGJE-UHFFFAOYSA-N 470.932 3.787 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1F 9320120 QYQJAZIXPJHOCC-XMMPIXPASA-N 484.936 3.949 0 40 JHAB Nn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccc(OC(F)F)cc1 9467899 UXTIXRXPZCXXJK-UHFFFAOYSA-N 473.549 3.834 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc(NC[C@H]3CCCO3)c3ccccc3n2)cc1OC 9474919 ACQVNPDYNQORPC-GOSISDBHSA-N 482.606 3.689 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nnc2N2CCOCC2)c1 9549969 CXPPIRZHSXDNNT-FPOVZHCZSA-N 455.628 3.686 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 9562362 YCHDEBQFOASXED-DEOSSOPVSA-N 469.582 3.714 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C 9603806 RXYOMHIIMFTCPH-QFIPXVFZSA-N 475.586 3.702 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)NC(=O)c3cccs3)n2Cc2ccco2)c1 9613601 GXNZDNSLHMFSGU-UHFFFAOYSA-N 454.533 3.705 0 40 JHAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 9631143 JGOUKJPNAFCABK-UHFFFAOYSA-N 483.933 3.766 0 40 JHAB COc1cc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 9669609 OZZOQCKSQNROFW-HXUWFJFHSA-N 495.601 3.910 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)NCc1ccc2c(c1)OCO2 9729611 RCKFIGUVGPMXRH-GOSISDBHSA-N 486.981 3.915 0 40 JHAB NC(=O)Cn1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c2ccccc21 9974810 FNTKATAULYHDND-UHFFFAOYSA-N 464.481 3.710 0 40 JHAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 10110949 YYTSCUHQVUPSHY-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(I)cc2)cc1OC 10869203 VIIHJJNTXYRWQQ-ONNFQVAWSA-N 467.259 3.504 0 40 JHAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)C(c2ccccc2)c2ccccc2)c1=O 12072171 FIXBPTLLGIMMBC-UHFFFAOYSA-N 477.568 3.898 0 40 JHAB CC[C@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 12322861 FSYSBSSTDIDPFK-YVEFUNNKSA-N 468.000 3.887 0 40 JHAB O=C1C[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12390018 VKICEQPOWJKXCS-QGZVFWFLSA-N 484.343 3.704 0 40 JHAB CN(C)c1nc(N)nc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)n1 12465431 LLQYZFJLGVUFMT-UHFFFAOYSA-N 452.975 3.637 0 40 JHAB Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NCCC(C)C)c1 12479363 QVHNAAZJEKHCNM-SFHVURJKSA-N 473.643 3.665 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CCc2ccc3c(c2)OCO3)c1 12630268 VOUXKTAOTFQLIJ-UHFFFAOYSA-N 470.503 3.502 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)C(=O)NC2CCCC2)c2cccnc2)cc1 12641157 KGOQODBNPMZGIW-DEOSSOPVSA-N 478.593 3.672 0 40 JHAB CCN(CC)CCOc1ccc(NC(=O)[C@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1 12792770 NUMPJNQWHPERIT-XMMPIXPASA-N 471.598 3.818 0 40 JHAB COCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874473 GGZPIALVGOOZNR-NGOKVRLYSA-N 491.588 3.642 0 40 JHAB biogenic CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12984915 OAAWMEUIGAOEJR-QFIPXVFZSA-N 460.571 3.989 0 40 JHAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12986413 DWQGWKAGVDLMGU-UHFFFAOYSA-N 493.354 3.995 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(F)cc2)cc1 13613155 VVTREPQNMZYQGU-UHFFFAOYSA-N 461.603 3.712 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1cc(Cl)cc(Cl)c1 13631928 MTZDADIHKZAMRJ-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB O=C(Cc1csc(-c2ccccc2)n1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 13986696 NXBDMHMQTNAIFU-IBGZPJMESA-N 460.559 3.797 0 40 JHAB COc1cc(CN(C)C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1OCc1ccccc1 14067952 XNMMNZQISZUKDY-UHFFFAOYSA-N 479.577 3.733 0 40 JHAB CCNC(=S)Nc1scc2c(-c3nnc(NCC)s3)nn(-c3ccc(OC)cc3)c(=O)c12 16681930 GQHXSNUGMGMYKC-UHFFFAOYSA-N 487.636 3.712 0 40 JHAB O=C1C[C@@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1c1ccc(Cl)cc1 18157229 WLQLAKDGIOLXIJ-MRXNPFEDSA-N 473.282 3.861 0 40 JHAB O=C1CS[C@]2(C(=O)N(CN3CCN(c4ccc(F)cc4)CC3)c3ccccc32)N1c1ccccc1 20058548 NCCVSMSWZBOJEN-HHHXNRCGSA-N 488.588 3.885 0 40 JHAB CC(=O)N(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1cccc(C(=O)O)c1 20096171 XQZFMJNHUWOBMV-OVKIHRCZSA-N 466.493 3.587 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 20235954 PNNPWBUXCXLPTJ-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CC(C)c1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 22228734 ZVMDEEFMRGPRDV-UHFFFAOYSA-N 471.623 3.718 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(OC)ccc2OC)cc1 22271582 DXNLYBKUWCUTQT-QHCPKHFHSA-N 484.574 3.631 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)n1 22517399 HOEMHFYDIZXMCB-UHFFFAOYSA-N 465.579 3.824 0 40 JHAB COc1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl 22920260 GAOZNCOLSXAHGT-UHFFFAOYSA-N 455.942 3.520 0 40 JHAB biogenic,in-vitro C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1 22980643 IXLSNAYIAFIACC-CALCHBBNSA-N 457.552 3.575 0 40 JHAB CN(C)C(=O)[C@@H]1CN(C(=O)c2cc(C3CC3)nc3c2nc2n3CCCCC2)c2ccccc2O1 23056183 GALOQHANODOPCH-NRFANRHFSA-N 459.550 3.531 0 40 JHAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2Br)CC1 23994781 TTYKEICOKYMNDZ-UHFFFAOYSA-N 463.319 3.974 0 40 JHAB Cc1ccccc1[C@H](OC[C@H](O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1 24097518 LTDGYRPUHUTKJW-LQCMOVKCSA-N 488.540 3.658 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2c(C)nn(C)c2C)c1 25768775 WJKUMWRHWSNJNW-UHFFFAOYSA-N 470.595 3.832 0 40 JHAB C[C@H](NC(=O)CN1CCN([C@@H](C)c2nc(Cc3ccccc3)no2)CC1)c1ccccc1Cl 26630587 NYFSJZHBVHRHOF-OALUTQOASA-N 468.001 3.870 0 40 JHAB O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccccc1OC(F)(F)F 29118937 ZHQKSYAFWAIUSR-UHFFFAOYSA-N 476.421 3.828 0 40 JHAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C1CCN(c2ccc3nncn3n2)CC1 30621932 UFGSHGYYECCDBD-JOCHJYFZSA-N 465.561 3.770 0 40 JHAB O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 32622166 BDNMBNRSZPYUJB-FQEVSTJZSA-N 469.925 3.570 0 40 JHAB O=C(Nc1ccccc1)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 32841769 TYPIDQQJHKZHLM-LJQANCHMSA-N 454.958 3.569 0 40 JHAB COc1ccccc1N(CCC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 32859704 SZCVEXVUZHLNNJ-FQEVSTJZSA-N 496.585 3.545 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)CCC(=O)N3)cc1 32898767 IBPNMORCCPMYHX-UHFFFAOYSA-N 458.470 3.872 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(c2nc3ccccc3o2)CC1 32967042 QSYNYVYIWHSSFR-UHFFFAOYSA-N 467.591 3.951 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1cccnc1SCC(=O)N1CCc2ccccc21 33569287 JOPZKUBWGBQPEL-UHFFFAOYSA-N 473.554 3.509 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 35900431 CZOBSWUTGMTUCH-RHDWJPPYSA-N 472.541 3.964 0 40 JHAB COC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)cc1 36615231 XRPSIQLHWFUGHJ-GFCCVEGCSA-N 460.478 3.572 0 40 JHAB CCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 44803558 FRKWTHGAPPBLOG-LJQANCHMSA-N 463.557 3.733 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318496 DAMBAQUMKMOLNH-RUZDIDTESA-N 462.594 3.605 0 40 JHAB CCCN(CCC)C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 57504496 QCFBCUQCBPXAGT-UHFFFAOYSA-N 454.918 3.515 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)c(OC)c1 59294177 VEXNCPPKEHVRDR-UHFFFAOYSA-N 460.268 3.574 0 40 JHAB COC(=O)c1occc1CN(C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)[C@H](C)c1ccccn1 62602260 ZTIRZVFOPHYLAC-QGZVFWFLSA-N 497.573 3.553 0 40 JHAB Cc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)nnn1CC(=O)Nc1ccc2c(c1)OCCO2 67322523 GRDOQYHGBQAVEH-UHFFFAOYSA-N 462.293 3.556 0 40 JHAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(C)cc3=O)c2)n1 69946689 HVODVAHQLVTYMH-UHFFFAOYSA-N 481.434 3.871 0 40 JHAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4cccc(C(F)(F)F)c4)no3)C2=O)cc1 101261163 VVCCAAPVNQHGBU-MSOLQXFVSA-N 470.411 3.811 0 40 JHAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccc(Br)cc1)(C3)C2 101469014 GXJQPARDGJNBBX-QBGBLFEHSA-N 463.372 3.794 0 40 JHAB O=C(COC(=O)CS[C@H]1CC(=O)N(c2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl 102921885 WFTXZUGYISPDJR-INIZCTEOSA-N 467.330 3.540 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](C(=O)c1ccc(Cl)cc1)n1ccccc1=O)CC2 199403102 MGZQECIZBZZDOJ-HSZRJFAPSA-N 466.921 3.528 0 40 JHAB Cc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223193588 ORFLCAASMJHVSB-RPBOFIJWSA-N 461.635 3.876 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC 223454591 QZXXLKHFDDZABT-HSZRJFAPSA-N 464.537 3.989 0 40 JHAB COc1cc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c(OC)cc1Cl 223722398 VBNRQIXPHROXAB-UHFFFAOYSA-N 499.029 3.616 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223792882 OWNQAIFEEXWKDD-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223800934 IQNKPIGYILCRFP-SFHVURJKSA-N 494.057 3.612 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 224076323 FKFIDNAPFPNPCO-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224343368 UHKNTZGTJCTCOX-HXUWFJFHSA-N 474.623 3.865 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 224530136 UXRQSABGEVMRQM-VWLOTQADSA-N 487.666 3.932 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224668949 WNTUPVGDYQZXGO-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1 224771281 QORAYKKMIGYOIL-UHFFFAOYSA-N 482.558 3.945 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1Cl 225097658 NNPIHCRCVCYTSF-IBGZPJMESA-N 468.959 3.709 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1 225878862 JTGIIKRUURJBAR-QGZVFWFLSA-N 468.670 3.653 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2cccnc2)[C@H]1C(=O)OCc1ccccc1 245311034 LRYVBAYFBKDOPU-MGDCHWCSSA-N 473.525 3.608 0 40 JHAB NC(=O)CC1(COc2ccccc2)CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 257239046 HNRPPVSKXXLBMA-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1 257259403 KYEYXCPKFHUHKL-KRWDZBQOSA-N 458.488 3.831 0 40 JHAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CNC(=O)c3ccccc3)C2)n1 257301988 SAXCAXWMHRRXIE-FQEVSTJZSA-N 477.996 3.999 0 40 JHAB CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc(C)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12 258329775 BKNQELQNPOSQPY-YYTJJFCCSA-N 458.532 3.790 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260771607 WMVJJIOWKSDELF-OAQYLSRUSA-N 487.666 3.826 0 40 JHAB CCOc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(C)cc1 408615889 UDVRBOFEZOFMDC-UHFFFAOYSA-N 479.558 3.574 0 40 JHAB CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3I)n2)cc1 408636438 WZWDRSVAKYEWSB-UHFFFAOYSA-N 493.330 3.766 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc(C)c1Br 408657617 HETGKFDIZKTEFB-UHFFFAOYSA-N 459.296 3.515 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408664185 NXFZXQCPLVITBO-JTRNISLESA-N 484.552 3.882 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 408695995 YGNAWEJOWLNLNF-UHFFFAOYSA-N 464.609 3.907 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)C(=O)OCC 408750419 MRNDYKLNBSAUOC-KBPBESRZSA-N 476.576 3.563 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@H]1c1ccccc1 409330595 BQAPJWMMOUJAQF-DDYRAIOVSA-N 489.380 3.920 0 40 JHAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)c2)no1 508121052 WQJKIEJJOHUPQE-UHFFFAOYSA-N 490.585 3.895 0 40 JHAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3ccc(OCCn4ccnc4C)cc3)CC[C@@H]2O)c1 585281190 GHRGPPSWZDAUGN-UIOOFZCWSA-N 486.012 3.609 0 40 JHAB Clc1ccccc1Oc1nccnc1[C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 1848355826 WGSXGRKARRPEBA-SFHVURJKSA-N 466.973 3.929 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1OC 687389 ORLOVJGCLYOGGT-UHFFFAOYSA-N 491.573 3.646 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)n1 1514587 RSTPZLQHLGZBMV-UHFFFAOYSA-N 461.341 3.909 0 40 JHAB O=C(NCCn1nc(Br)c(Br)c1Br)c1ccccc1 2162926 QYZHCQLHAYMWFA-UHFFFAOYSA-N 451.944 3.601 0 40 JHAB Brc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1 2300264 FNVWVNZBSNHSTF-UHFFFAOYSA-N 466.339 3.925 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccccc2N2CCOCC2)c1 3215533 JNAVKFINGGJEOA-UHFFFAOYSA-N 481.574 3.893 0 40 JHAB COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)C(C)C)cc1 3325046 LXDABNWKPZNUOT-MAIVGLDJSA-N 469.563 3.507 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)NCc3ccco3)c2)c(C)c1 4529361 ADYOYWGSMKVPBW-KRWDZBQOSA-N 456.520 3.559 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCc2ccccc21)OCO3 6446894 CWCSYUAVGIMIKJ-DEOSSOPVSA-N 470.533 3.901 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3OC)n2Cc2ccco2)s1 6860999 XOXLGEAWCVVDHI-UHFFFAOYSA-N 486.579 3.652 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1 8583840 VASRAZPRHIXTCT-HXUWFJFHSA-N 463.515 3.901 0 40 JHAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(CC(C)C)c3ccc(C)cc3)s2)cc1OC 8588047 MEGULQPENQUQIS-UHFFFAOYSA-N 490.607 3.967 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)NC2CCCC2)cc1 8764706 KBENLMPASHFNPJ-AREMUKBSSA-N 481.593 3.818 0 40 JHAB biogenic O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8862480 LLFGQITXVHXYOZ-GOSISDBHSA-N 486.594 3.732 0 40 JHAB Cc1cc(-c2ccc(NC(=O)CSc3cn[nH]n3)c(C)c2)ccc1NC(=O)CSc1cn[nH]n1 9191557 QVNMDJSFCAPKCA-UHFFFAOYSA-N 494.606 3.668 0 40 JHAB COc1ccc(Cn2nnnc2S[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 9207772 PGJFUDUPPOZNDX-QGZVFWFLSA-N 452.584 3.840 0 40 JHAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cc(Cl)c3c(c2)OCCO3)c1C 9465441 GYAKUYCAVQDUAU-GOSISDBHSA-N 458.942 3.988 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(-c3ccccc3F)n2C2CC2)cc1 9579514 WVLOKRHWSUPQOY-UHFFFAOYSA-N 462.572 3.841 0 40 JHAB O=C(CSc1nnc(NC(=O)c2ccc(Br)o2)s1)Nc1ccc2c(c1)OCO2 9599961 KPBXPMOGIQXZSR-UHFFFAOYSA-N 483.325 3.605 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCc2ccccc21 9636296 XIKKPNVTAGXAFQ-HSZRJFAPSA-N 472.549 3.583 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9712550 QLWINORROCYUKZ-IBGZPJMESA-N 476.620 3.674 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)C[C@H](C)O1 9764874 RKXLUSJVQLDHAI-ROUUACIJSA-N 480.590 3.800 0 40 JHAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(NC[C@H]2CCCO2)s1 9846636 ATJWHLICSIEHDS-CQSZACIVSA-N 465.004 3.914 0 40 JHAB O=C(NC(c1ccccc1)c1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9882743 UABBOWIUACOWBA-UHFFFAOYSA-N 459.571 3.753 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)n1 10315906 BNSSIPRMDBECIA-UHFFFAOYSA-N 494.598 3.987 0 40 JHAB COc1ccc(CNC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(C)cc4)no3)c2=O)cc1 11666712 NZZNKQNXLKXPNX-UHFFFAOYSA-N 458.518 3.816 0 40 JHAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1=O 11858258 IBYUPBNWLKFYHM-MRXNPFEDSA-N 472.544 3.592 0 40 JHAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 12568111 KMCHVPJTWVVMLP-BXKMTCNYSA-N 492.582 3.717 0 40 JHAB O=C(Cc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 12592970 ZNFOVQWBQXONGM-UHFFFAOYSA-N 478.014 3.532 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)c1 12627360 ZSXMHFPPSYUGRQ-JOCHJYFZSA-N 462.575 3.537 0 40 JHAB C[C@@H](Sc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12854486 ARIYPFWLOIPXSB-UTKZUKDTSA-N 495.605 3.787 0 40 JHAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12914363 ZAUZPNCSUJZWRF-UHFFFAOYSA-N 456.395 3.642 0 40 JHAB CCN(CC)C(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1ccc(OC)c(O)c1 13041980 DAUYBJHPKCYYID-QFIPXVFZSA-N 455.580 3.988 0 40 JHAB COc1ccc(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 13073261 IHZKVXBYFRAQQL-UHFFFAOYSA-N 463.552 3.634 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2cccc(OC)c2)n1-c1ccc(OCC)cc1 13098750 UJBQHJTYSHNSFW-OAHLLOKOSA-N 469.567 3.668 0 40 JHAB Cc1cc(C(=O)COc2ccc3c(c2)OCO3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 13121437 YILCPCOGOKBSQV-UHFFFAOYSA-N 459.502 3.882 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 13135077 KOPFQZAYVUSYCG-BUHFOSPRSA-N 476.508 3.949 0 40 JHAB CCCC[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504337 OVAXHLSCAMWCRY-UXHICEINSA-N 452.525 3.924 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506818 PAPGCXRJOKZWJT-QHCPKHFHSA-N 465.575 3.900 0 40 JHAB O=C([C@@H](Sc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)c1ccccc1)N1CCCCC1 14247600 HBODOGFQRBJXDZ-SFTDATJTSA-N 455.628 3.903 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2OC)c(OC)c1 15339162 DTPCQOZGQIQXRP-UHFFFAOYSA-N 482.558 3.712 0 40 JHAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCCN3CCOCC3)c3cccs3)n2)cc1 15441373 MEWYRCZWZHWTPZ-HXUWFJFHSA-N 487.651 3.604 0 40 JHAB O=C(Nc1ccc(I)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 15501982 SAKLIJUSQCUSIE-UHFFFAOYSA-N 490.750 3.981 0 40 JHAB COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1 16137510 AHTIGXRMOSTACT-SFHVURJKSA-N 460.914 3.846 0 40 JHAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc2O)cc1 17120616 OPBJCNGWTPPRTN-UHFFFAOYSA-N 479.967 3.716 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17136062 AMDRWHOCIOJTJT-UHFFFAOYSA-N 489.923 3.995 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 17356571 ZRPZVVVIONFJJN-UHFFFAOYSA-N 475.614 3.556 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1OC 20005156 WOHYPBDQYSERPA-OAQYLSRUSA-N 488.993 3.563 0 40 JHAB CCOC(=O)[C@]1(CCSC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 20150669 JIXWTDPBVVIZQY-KEXUJGGDSA-N 458.605 3.562 0 40 JHAB CCCN1CCN(CCCNc2nc3cc(OC)c(OC)cc3c3nc(-c4ccccc4)nn23)CC1 20377200 SKRRBZQEQVETTG-UHFFFAOYSA-N 489.624 3.791 0 40 JHAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC(C)=O)cc4)s3)CC2=O)cc1 20577717 XCVKFHKOCWYFBB-KRWDZBQOSA-N 450.520 3.799 0 40 JHAB COc1cc(C(=O)NCc2ccco2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253931 BCXNNLYIYPAQOX-UHFFFAOYSA-N 478.954 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(F)cc2)cc1 22535645 OLOZALJFZOAODH-LJQANCHMSA-N 470.566 3.945 0 40 JHAB CC(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccc(Br)s3)CC2)cc1 22930012 METZVAJHFTUIAS-UHFFFAOYSA-N 450.402 3.860 0 40 JHAB CCN1CCN(C(=O)[C@@H](C)Sc2nc3scc(-c4cccs4)c3c(=O)n2CC)CC1 23295959 AHSXUSQIZYTKAI-CQSZACIVSA-N 462.666 3.851 0 40 JHAB O=C(CCn1c(S)nc2cc(Cl)ccc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 23884914 WKXWCOSZCAMYEV-SFHVURJKSA-N 471.966 3.864 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(OCCC(C)C)c(OC)c2)NC(=O)N[C@@H]1c1ccco1 24002879 WAFTYZGIFGXMNE-JOCHJYFZSA-N 486.521 3.741 0 40 JHAB CCOc1cc(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)ccc1OCc1ccccn1 24745632 BGOYLQIKKZECRM-UHFFFAOYSA-N 497.617 3.817 0 40 JHAB CCN(CCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 25575999 WKZNRDAWKJZFRW-QGZVFWFLSA-N 456.033 3.587 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(/C=C/c5ccccc5)nn4c3=O)o2)cc1 26842380 DHYXMJOZDFOIKO-WBDHZMATSA-N 455.495 3.916 0 40 JHAB C=CS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)c(OC)c1 26967104 KRVSCTLTAVYFMJ-HSZRJFAPSA-N 450.516 3.663 0 40 JHAB COc1cc(/C=c2/sc3nc([C@@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)ccc1OC(C)=O 27024290 WCPHAPWTSCYCLJ-UPJUSNHBSA-N 480.373 3.691 0 40 JHAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@](C)(c4ccc(OC)cc4)C3=O)sc2C)cc1 29168821 OJQAGMWKTFTMAV-XMMPIXPASA-N 480.546 3.541 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(N2CCCC2=O)cc1)S(C)(=O)=O 30752009 AERDHEDQNVTHPA-UHFFFAOYSA-N 463.987 3.960 0 40 JHAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 32753618 XCALPCLFPSHSEB-UHFFFAOYSA-N 463.925 3.950 0 40 JHAB C[C@@H](Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc(Br)cc1Br 32810854 JNQOHZVYAVWUSN-MRVPVSSYSA-N 454.122 3.820 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)N3CCC(CCc4ccc(O)cc4)CC3)c(C)n2n1 32882796 PFVUKGLLZJZHRW-UHFFFAOYSA-N 453.612 3.973 0 40 JHAB COc1ccc(C(C)=O)cc1CC(=O)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 32931138 LVDBAWOYHAJZGC-HXUWFJFHSA-N 462.468 3.939 0 40 JHAB CN1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 40025145 ARTBASKYOXYVDW-UHFFFAOYSA-N 465.501 3.591 0 40 JHAB COC1CCN(Cc2ccc(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)cc2)CC1 40153420 AIAYZZVTXOROQD-UHFFFAOYSA-N 478.589 3.804 0 40 JHAB CCn1c(CN2CCC[C@@H]2c2cc(OC)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 57273969 BZSKYYHDDGTNBR-OAQYLSRUSA-N 472.611 3.661 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426518 AFJUGZTUTHLQHV-UHFFFAOYSA-N 451.523 3.922 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccc2c(c1)CCC2 57429107 QWYUEXFDJZWQDL-UHFFFAOYSA-N 453.470 3.620 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642434 ASSQOJPAZLZBHU-NRFANRHFSA-N 450.543 3.524 0 40 JHAB CCS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccc(Cl)cc1Cl 96521147 CSWNPDUQLZEPMI-ZJUUUORDSA-N 487.968 3.945 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(C)c3)c(=O)n2[C@H]1c1ccccc1OCC 96582204 GGNYJWNYYCYWHD-FCKOQQNDSA-N 492.597 3.514 0 40 JHAB O=C1[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 101070656 NTKOUJLHCJQYPK-RBBKRZOGSA-N 490.313 3.960 0 40 JHAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1OC 223101609 FNKLPPYOBGMPRW-UHFFFAOYSA-N 489.362 3.915 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2 223137211 YXXMCQZYWZKMDC-UHFFFAOYSA-N 480.586 3.910 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 223479166 WMVHFRVGAJDORV-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)ccc21 223619901 UHTMCSWRFCLLLZ-UHFFFAOYSA-N 460.943 3.510 0 40 JHAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccccc1F 224194237 DOQLPPBZATZTNZ-UHFFFAOYSA-N 473.545 3.750 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224253978 HBYHHGACPLQDTF-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CC(=O)Nc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 224349828 LABPYMZEHNZAEQ-UHFFFAOYSA-N 486.362 3.856 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1cc(Cl)cc(Cl)c1 224599647 MAYLMFBIQJUWGN-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224735054 WXAVQNSNAYTIQG-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)c(Cl)c1 224820484 AMZYNVXGJQQNMS-UHFFFAOYSA-N 467.994 3.547 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225473751 WUMWHWKCKVIUJK-NRFANRHFSA-N 487.666 3.737 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)s2)cc1 225730643 NUDYIPLRMIFKTA-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCCC1 225817206 RKIIWSUWIWYADN-UHFFFAOYSA-N 472.592 3.949 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nnc12 245228067 AYCGIOKWGNIZHJ-ZHALLVOQSA-N 498.653 3.977 0 40 JHAB Cc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)nc(N2CCOCC2)n1 257295834 RABZDACBVCBVPV-QFIPXVFZSA-N 465.529 3.707 0 40 JHAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c1 408560786 FBVUBIOJDYMQKJ-UHFFFAOYSA-N 464.543 3.967 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1Cl 408597656 ZWYAWPSLFXYCPG-UHFFFAOYSA-N 473.938 3.566 0 40 JHAB CC(C)OCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408602162 IAASKAZHMSQLGU-IBGZPJMESA-N 473.422 3.814 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408656974 IBQMIPNODCHABH-FJSPMQPASA-N 478.932 3.834 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 408702401 FNDMTPXLEHLDIS-UHFFFAOYSA-N 487.603 3.834 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c(OC)cc1Cl 408713809 YWQWWVHAZZVETA-CYBMUJFWSA-N 486.949 3.544 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@H]1c1ccccc1 408730791 HULATMJOTZUHSG-FCKOQQNDSA-N 470.550 3.766 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1O 409173732 QXQDMNZOBOVJCN-GIJQJNRQSA-N 490.921 3.906 0 40 JHAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3c(c1)n(C)c(=O)n3C)c1cn(CC(C)C)c3cccc(c13)N2 524732158 ZOUZXTSOOKFDAA-XMMPIXPASA-N 483.572 3.688 0 40 JHAB biogenic CCc1nnsc1C(=O)N1CCC2(CCCCCc3ccccc3OCCN(C)C2=O)CC1 643561692 AZHKFADEGJLAMU-UHFFFAOYSA-N 470.639 3.977 0 40 JHAB O=C(CCc1ccccc1F)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 2055784413 WEEILQCWCSEXFM-YWEHKCAJSA-N 473.548 3.577 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)nc(C)n1 2086102 SHIMDPALBDDRPQ-UHFFFAOYSA-N 472.395 3.842 0 40 JHAB Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2136791 PAJYZTOAWHRLFC-HXPMCKFVSA-N 484.892 3.521 0 40 JHAB biogenic COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@H]1c1cccc(Cl)c1Cl 2325186 GOKCURQDZIKZSB-MRXNPFEDSA-N 461.301 3.972 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1 2386983 BKDBLHFKWVFCID-UHFFFAOYSA-N 467.507 3.877 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 3309746 LXOHGGOXETZNKN-OVCLIPMQSA-N 478.570 3.938 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cccc2ccccc12 3668780 FHBJJFCRIGPXDI-CBYYHRJHSA-N 498.560 3.680 0 40 JHAB Cc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCCC(=O)Nc2cc(C)on2)cc1 4388759 OCOFVIFQBNOZRZ-UHFFFAOYSA-N 476.577 3.788 0 40 JHAB COC(=O)c1ccccc1NC(=S)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6194708 IZIQYVQKQSTUCG-UHFFFAOYSA-N 453.564 3.513 0 40 JHAB Cn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1 6550997 QRFOWSJPPPKAEB-UHFFFAOYSA-N 450.549 3.922 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)cc2)cc1 8607175 VXNAVEMSYYADIN-UHFFFAOYSA-N 478.530 3.892 0 40 JHAB CNc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 8986048 BQCOEKBTMHRUAL-UHFFFAOYSA-N 457.331 3.555 0 40 JHAB COc1ccc(C(=O)NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 9125959 WRLQVLYIEBSWGU-UHFFFAOYSA-N 472.954 3.903 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2=O)cc1 9191175 LDLORJHLESSBJS-HXUWFJFHSA-N 493.585 3.508 0 40 JHAB COc1ccc(Cn2nnnc2SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1 9256184 FOZNBRYBPMKKIF-CQSZACIVSA-N 454.581 3.651 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 9263775 NFYDBTVQOHNHER-RHSMWYFYSA-N 450.008 3.920 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9464335 VKILCWCASBCYPW-QGZVFWFLSA-N 488.635 3.505 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCCC1 9539679 BODFKEUMSIKNSP-UHFFFAOYSA-N 478.514 3.689 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c1ccc(Cl)cc1 9580055 VPSXIYGRGCPYHJ-GOSISDBHSA-N 464.971 3.772 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)OCc3csc(-c4cccc(OC)c4)n3)cc2C1=O 9701249 UGWRKEYSKWAKDI-UHFFFAOYSA-N 466.515 3.808 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)c1 9749390 HZFXKRCYZXLTSS-OAQYLSRUSA-N 471.623 3.608 0 40 JHAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9782898 NTRSWSDLEHYDKW-UHFFFAOYSA-N 499.662 3.701 0 40 JHAB COc1cn(CC(=O)Nc2ccc(NC(C)=O)cc2)c(CSc2ccc(F)cc2)cc1=O 9816206 WMFWOHUDVPLNFC-UHFFFAOYSA-N 455.511 3.885 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1ccccc1 10110196 MABHITKIQQJMJL-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1 10325263 UGAOMGMKWDPHAX-UHFFFAOYSA-N 471.550 3.596 0 40 JHAB Cc1cc(C)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 12591932 VVRRRDSXENLDBK-UHFFFAOYSA-N 450.944 3.537 0 40 JHAB O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccc(F)cc1 12638729 HSVPZGUZIOHGHX-UHFFFAOYSA-N 456.481 3.711 0 40 JHAB COc1ccc(C(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1OC 12644197 RDYZQJHBNJWWBE-NRFANRHFSA-N 450.535 3.984 0 40 JHAB Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12714581 CZMPLMSVEBJUOG-OAQYLSRUSA-N 495.605 3.789 0 40 JHAB CNS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc1 12741176 YOMCCSGUOQHWBK-UHFFFAOYSA-N 460.353 3.980 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1nc2ccccc2s1 12932713 LXOBUWZVSRIPGO-SFHVURJKSA-N 492.022 3.948 0 40 JHAB Cc1ccccc1-n1cnn(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1=S 13073706 YDZWIYJZKPFDBH-UHFFFAOYSA-N 471.652 3.799 0 40 JHAB C[C@]1(NC(=O)CSc2nc(Nc3ccccc3Cl)c3ccccc3n2)CCS(=O)(=O)C1 13127583 CTDHDBMVJAFIOI-NRFANRHFSA-N 477.011 3.812 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C)n2C2CCCCC2)c1 13138319 MJERWGVVWGLRRW-UHFFFAOYSA-N 465.645 3.853 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1C 13501516 FLXZXOKVIDADOV-SANMLTNESA-N 492.551 3.785 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCN(c2ccccc2)CC1 13504192 NDDAHTNLXXODGO-JOCHJYFZSA-N 450.587 3.747 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714627 HDDOKJVZKMHNJZ-HXUWFJFHSA-N 463.987 3.759 0 40 JHAB CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)nc1C 13944794 PZGSXOISZPQNJC-AWEZNQCLSA-N 474.970 3.793 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2)C1 14109473 RDLQISPALWPSMO-HDICACEKSA-N 455.580 3.732 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C)N1C(=O)COc2ccccc21 15019069 KCKKOLGNQTWIBG-ZDUSSCGKSA-N 457.943 3.686 0 40 JHAB Cc1cccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)cnc32)c1C 16047546 FHOGPNLSDHHBKI-UHFFFAOYSA-N 452.312 3.600 0 40 JHAB CCCC(CCC)C(=O)N1CCN(C(=O)c2cn(CC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16838972 JRTUNNGOXDSDDQ-UHFFFAOYSA-N 477.609 3.660 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)Nc3ccc(OC)cc3OC)cs2)cc1 16848539 FIJBIXILOVIUGH-UHFFFAOYSA-N 477.564 3.541 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 19856510 RYFPTGAISNUNSQ-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)cc1Cl 20017503 ODDCCYCKANJDPS-INIZCTEOSA-N 454.951 3.595 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1Cl 20258694 BVVOAIKEEONIEQ-UHFFFAOYSA-N 453.926 3.928 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786271 XJKNDMNEHDJGPB-HXUWFJFHSA-N 482.558 3.505 0 40 JHAB CC(C)n1cnc2nc(CSc3ccc(NC(=O)COc4ccc(F)cc4)cc3)cc(=O)n21 21797713 YJECWZLSRQHERG-UHFFFAOYSA-N 467.526 3.921 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 21841774 IFRQDWWSTVFKDZ-UHFFFAOYSA-N 481.471 3.865 0 40 JHAB Cn1ccnc1[C@H](NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccc(Cl)cc1 22614174 QKLHZUHFIFHFOP-MRXNPFEDSA-N 458.868 3.690 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697585 KKNDWLLORVWIFY-AREMUKBSSA-N 481.568 3.568 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23464808 FKPRDZVSGBSFRR-KRWDZBQOSA-N 478.014 3.765 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(Cc3ccncc3)CC2)ccc1OCc1c(C)noc1C 23800961 LHFFKIGFDQXSJE-FNORWQNLSA-N 462.550 3.632 0 40 JHAB CCN(CC)CCCn1c(SCC(=O)N[C@@H]2CCOc3ccccc32)nc2ccccc2c1=O 24144370 SVMATOCKUXTNNV-JOCHJYFZSA-N 480.634 3.861 0 40 JHAB O=C(CN1CCN(Cc2csc3ccccc23)CC1)Nc1ccccc1S(=O)(=O)C(F)F 24829007 MSVYAVLOLHZFEZ-UHFFFAOYSA-N 479.574 3.654 0 40 JHAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 30965567 OOSUSHILIUVUII-DEOSSOPVSA-N 481.556 3.520 0 40 JHAB COc1cc(NC(=O)c2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)ccc1NC(=O)c1cccnc1 31444056 VZJKHOVFTHWYKR-IAGOWNOFSA-N 461.522 3.603 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN(C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 35741577 WICXOTXVBOAAGL-MBSDFSHPSA-N 480.590 3.606 0 40 JHAB COC(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1 36708147 BQMKRTUDALGRMA-UHFFFAOYSA-N 465.453 3.944 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(N(C)C)cc3)CC2)c1 38487416 WOTYKHUIFNWSKN-UHFFFAOYSA-N 484.647 3.886 0 40 JHAB Cc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c1 38828124 OAJJVWNPWFVFRW-NRFANRHFSA-N 471.561 3.602 0 40 JHAB Cc1ccc(CSCCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 38837330 LFKIGWFUGWXBPZ-FQEVSTJZSA-N 469.028 3.615 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)c1 40285105 CHHIXSQTAJETDC-ZEQRLZLVSA-N 457.486 3.923 0 40 JHAB COC(=O)c1cc(F)ccc1NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)ccc1OC 40285713 CCCQSNOKYIJGDU-OAQYLSRUSA-N 454.458 3.532 0 40 JHAB Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c(Cl)c1 40477149 QDIZDWJZPIWZPS-UHFFFAOYSA-N 476.846 3.656 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3cccc(OC)c3)nc12 40484445 CMDDVOQBMOVGGE-UHFFFAOYSA-N 482.496 3.750 0 40 JHAB Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 46899360 TYPQBHJGHLZNDJ-UHFFFAOYSA-N 497.393 3.938 0 40 JHAB C[C@@H](NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1 58159138 KBNZNRQEKBYQJP-OAHLLOKOSA-N 471.966 3.508 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCCC[C@@H]1CNC(=O)OC(C)(C)C 60269262 FWXGEQLTCXXIRQ-JOCHJYFZSA-N 469.630 3.544 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3cc(F)ccc3N3CCN(C)CC3)o2)cc1 62591860 VJDTYSCIGYYZCY-INIZCTEOSA-N 485.585 3.606 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3cccc(OC)c3)c(=O)c21 64817438 XHOBEQRRAPFAHW-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286085 NSGOJMFQJGPTDU-QFIPXVFZSA-N 490.938 3.612 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1 71326780 ZWXSUAVUCGDCPN-LJQANCHMSA-N 477.464 3.943 0 40 JHAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1 78729538 ZLNVGLDRDDDSNL-GOSISDBHSA-N 480.588 3.648 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1 102476928 YYOPTDTWYYVIOY-RUZDIDTESA-N 483.659 3.659 0 40 JHAB COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4cc(C)ccc4N23)c1 103460053 JWFDDJDRUOIUDR-CZKMGZLKSA-N 486.568 3.641 0 40 JHAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(CC)cccc3CC)CC2=O)cc1 138645682 JHAHRLWWZWKEPN-HXUWFJFHSA-N 466.534 3.523 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222498413 DEBJHRRHDWBRBA-XMMPIXPASA-N 487.666 3.728 0 40 JHAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)OCCO2 222733084 KGGJUMIOMWSFHN-QFBILLFUSA-N 478.998 3.530 0 40 JHAB COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223413529 LEUBXYDTUMGSAN-XZOQPEGZSA-N 459.579 3.584 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 223909003 KTENIGBTTGWUSK-CQSZACIVSA-N 469.365 3.943 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 224034828 GGHGBUTWDXBXCN-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224045524 BQOHEHXIAMCXIB-XMMPIXPASA-N 487.666 3.527 0 40 JHAB CCOc1ccccc1N(CCCC(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O 224249910 ACNAFWXLKDAEDS-UHFFFAOYSA-N 458.631 3.622 0 40 JHAB CC(C)Sc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)s1 224386096 APGFAIOIIONIMW-UHFFFAOYSA-N 475.061 3.873 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c(C)c1C 224424544 GGCZQIGALCMKGJ-UHFFFAOYSA-N 466.357 3.945 0 40 JHAB CC(C)Oc1cccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 224527800 YIGDSLPNCQKDAB-UHFFFAOYSA-N 473.639 3.542 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2c(F)cccc2F)S(C)(=O)=O)cc1 224888469 OGPJQDYCMKKWAZ-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB O=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)CC1 257291683 QIDZMWJSOHOWHN-RUZDIDTESA-N 473.577 3.580 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 261029307 WZRKTMDVYCVAOJ-URXFXBBRSA-N 487.666 3.809 0 40 JHAB O=C(NCc1ccncc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408603405 JPZAWXYGZMAEBM-IBGZPJMESA-N 464.374 3.594 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 408662763 XWVJKCBCHNYOKC-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1 408664842 PMBQENIYVUBUQO-UHFFFAOYSA-N 463.328 3.975 0 40 JHAB CCOc1ccc2ccccc2c1-c1c2c(nc3c1c(=O)n(C)c(=O)n3C)-c1ccccc1[C@H]2O 408988972 SVNDZEKBYAQWCB-RUZDIDTESA-N 465.509 3.913 0 40 JHAB COc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1Oc1nc(Cl)ncc1F 409006471 JLRZKNKKLQDLKE-RQZCQDPDSA-N 454.870 3.840 0 40 JHAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)N3CCOCC3)c12 409129005 TWUDVWBCFZGDEJ-NDENLUEZSA-N 455.580 3.755 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 409144387 FOVRVAYYQPBXSW-UHFFFAOYSA-N 478.739 3.658 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3CC)n2C)cc1 409151594 HHDBBRBRKNDKIL-QGZVFWFLSA-N 481.622 3.754 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)cc(OC)c2OC)C1=O 409242606 WYABFHQNSGUADH-LICLKQGHSA-N 488.338 3.560 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2cnn(C)c2-n2cccc2)CC1 521188559 AEYSRKRBOPKPAC-INIZCTEOSA-N 499.497 3.799 0 40 JHAB Cc1ccc(CC(=O)N2CCC3(CC2)O[C@H](C(=O)NCc2cccnc2)c2ccccc23)cc1 585109634 GSBVAKKXEGVQMB-SANMLTNESA-N 455.558 3.838 0 40 JHAB Cc1nc(C(=O)N2CCOC[C@H](Cc3cccc4cccnc34)C2)cc(C2(C)CCN(C)CC2)n1 585262131 RWFIUGXCIYWGGH-OAQYLSRUSA-N 473.621 3.648 0 40 JHAB O=C(C1CC1)N1CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc3ccccc3c2)CC1 586812627 HONQTMPKKRIHKX-HVCNVCAESA-N 459.590 3.694 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(F)c3)CCO2)C1=O 643555932 FJVLCRRDXOXOSM-AREMUKBSSA-N 454.542 3.691 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CN2CCCCC2)Cc2ccccc21 643581612 XZIYESUBLUKGIO-UHFFFAOYSA-N 477.653 3.545 0 40 JHAB CC(C)(C)OC(=O)CN1C(=O)[C@@H](Sc2nnc(-c3ccncc3)o2)CCc2ccccc21 684940 OYMCIEDIPSOCLI-SFHVURJKSA-N 452.536 3.913 0 40 JHAB C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 1325553 RUEFKIOPTOIMOG-INIZCTEOSA-N 466.600 3.967 0 40 JHAB CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)ccc12 2115555 SAKKCIKOSJZHCJ-FQEVSTJZSA-N 455.532 3.627 0 40 JHAB biogenic O=C(OCc1csc(-c2ccccc2)n1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2648037 KHVOWMWUVKRDEY-UHFFFAOYSA-N 478.979 3.841 0 40 JHAB CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O 4111453 WUWYCJSGVSRQJT-HXUWFJFHSA-N 477.590 3.632 0 40 JHAB CN(CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 6088429 SLUMWPALERXXGP-QFIPXVFZSA-N 482.993 3.937 0 40 JHAB COCCCn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc2c1=O 6904690 CWYBLOPSKZMYKF-UHFFFAOYSA-N 462.369 3.926 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(C)c(C)cc4o3)cc2)n1 8845858 FTFLKLLHJIBHRT-UHFFFAOYSA-N 464.503 3.561 0 40 JHAB COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 8893760 HHBHENVDMYEAFP-UHFFFAOYSA-N 450.560 3.714 0 40 JHAB COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 8986244 SWFJSMHNLNBXMW-UHFFFAOYSA-N 450.944 3.800 0 40 JHAB COc1ccc(OC)c(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccc(OC)c(OC)c2)c1 9043702 LBXVTXNUIZFHOY-WNCULLNHSA-N 488.496 3.802 0 40 JHAB CC(C)(C)C(=O)N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)CC1 9059489 ATRHOHPGBQXIDJ-QZTJIDSGSA-N 463.504 3.874 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1 9125965 GAPCQMGWBPZQPR-UHFFFAOYSA-N 453.907 3.695 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSCSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)CC1 9403563 IADATVQVQMWSJH-UHFFFAOYSA-N 491.683 3.541 0 40 JHAB O=S(=O)(c1ccc(Br)cc1Br)N1CCN(c2ccc(F)cc2)CC1 9404430 ZGTFEIRVNBYQBR-UHFFFAOYSA-N 478.181 3.862 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)o2)cc1 9412686 IQVZRRYYCABPFQ-UHFFFAOYSA-N 470.551 3.951 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1nc2ccccc2s1 9440420 LNKXBWFDYMSCEK-KRWDZBQOSA-N 465.556 3.881 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)n1N 9446682 GWYQDUXYLUXHHB-UHFFFAOYSA-N 453.959 3.996 0 40 JHAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 9518970 RCICQSUYNUEZPU-LJQANCHMSA-N 473.577 3.716 0 40 JHAB O=C(NCc1ccccc1)NC(=O)c1c(S)n(-c2ccc(F)c(Cl)c2)c2cccc[n+]12 9539716 VTYCYFLSPQOBQY-UHFFFAOYSA-O 455.922 3.937 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(C)cc1)n2CC 9587353 BESNNPPTXBUWMI-UHFFFAOYSA-N 456.612 3.644 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)OCCO3 9636303 BZAVAERZAYHSIO-UHFFFAOYSA-N 472.538 3.962 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)N2CCCCC2)cc1 9647015 IFSRUDOQECYEKF-QFIPXVFZSA-N 492.041 3.746 0 40 JHAB Cc1cccc(-n2ccnc2SCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)c1 9730340 HMNOKMYQPFTRCZ-UHFFFAOYSA-N 458.341 3.844 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1cc(Cl)ccc1-n1cncn1 9765616 LKRVEIRDLAIBLK-UHFFFAOYSA-N 452.931 3.640 0 40 JHAB COc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 10111149 FHDYJMUSJSIYTP-UHFFFAOYSA-N 473.639 3.581 0 40 JHAB CC1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 10112525 NSAACXXMHIMMDU-UHFFFAOYSA-N 450.004 3.993 0 40 JHAB CC[C@@H](Sc1nnc(CCC(=O)Nc2ccc(C)cc2)n1C)C(=O)Nc1nc(C)cs1 10158326 NSHSTRNHBVTZGV-MRXNPFEDSA-N 458.613 3.969 0 40 JHAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc(F)cc1Cl 11410574 NJJCOUYSCLRKKP-ZDUSSCGKSA-N 486.924 3.977 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1c[nH]c2ccccc12 11758028 SWDZDHQUOMSQNW-UHFFFAOYSA-N 465.535 3.590 0 40 JHAB CC(C)c1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)n1 12126699 MWJDJBFFLQFXLG-UHFFFAOYSA-N 463.538 3.687 0 40 JHAB O=C(NCC(=O)N(c1cccc(Cl)c1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12486416 JMFFBUOIVXBMTP-XUZZJYLKSA-N 495.963 3.733 0 40 JHAB O=S(=O)(c1ccc(N2CCN(c3ccccc3O)CC2)nc1)N1CCC(Cc2ccccc2)CC1 12521955 MAYGJDWYBAKDLL-UHFFFAOYSA-N 492.645 3.757 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc3ccccc3cc2O)ccc1C 12571693 BIDUMTVNPORNLI-UHFFFAOYSA-N 470.547 3.680 0 40 JHAB O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(Br)cc1Cl 12584849 DBXZBYYLUCDCGJ-UHFFFAOYSA-N 454.737 3.892 0 40 JHAB C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12601151 SKNZHMXQVUICCE-HXUWFJFHSA-N 496.585 3.693 0 40 JHAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1SC(F)F 12644900 CFMHYCFIABVUDO-UHFFFAOYSA-N 458.556 3.734 0 40 JHAB C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccccc1-c1ccccc1 12772131 QCDGFHWKQIRZOP-GOSISDBHSA-N 463.534 3.869 0 40 JHAB COc1ccccc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C 12888229 JCJBYPGMUMURFM-HXAGEGRHSA-N 495.645 3.891 0 40 JHAB biogenic Cc1nc(C(=O)N(C)CC(=O)Nc2ccccc2Br)nn1-c1ccc(Cl)cc1 12907305 VZENUCORRMTQKQ-UHFFFAOYSA-N 462.735 3.702 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(C[C@@H](O)COc3cc(Cl)ccc3Cl)C2=O)cc1 12941941 AOKOUMPFEZDTPO-OPAMFIHVSA-N 467.349 3.685 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCc1ccc2c(c1)OCCO2 12981610 MQIWKJAMNVSAGI-UHFFFAOYSA-N 456.495 3.636 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OC 13012268 UUFIMKAGUHXKKO-UHFFFAOYSA-N 452.960 3.591 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(Cl)c1 13149753 RFKSZTYRHMHQBM-QKFKETGDSA-N 463.962 3.575 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccccc2OC)cc1 13674825 YUHQOHMPZBBSIT-UHFFFAOYSA-N 466.559 3.879 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 14119208 FTTJXPAOYNCBQM-UHFFFAOYSA-N 450.969 3.689 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2CCN(c3ccccn3)CC2)c2c[nH]c3ccccc23)cc1 14183820 NLSJDXSUDMUPJS-DEOSSOPVSA-N 469.589 3.642 0 40 JHAB CNC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1 14237800 LKXBRIWQYCUCNO-UHFFFAOYSA-N 485.993 3.554 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)oc2c1C 15831279 GWICAJVKHMHZDZ-GOSISDBHSA-N 459.951 3.893 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15967657 GJHUCIUAAVMMTF-ZASNTINBSA-N 479.580 3.509 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)Nc3cc(C)ccc3C)CC2)cc1 16039275 AZRSCOQDPKWUJW-XMMPIXPASA-N 483.634 3.642 0 40 JHAB O=C(CSc1ncccc1C(=O)OCCOc1ccccc1F)Nc1ccc2c(c1)OCO2 16698961 BLFDDUGHIRZUFE-UHFFFAOYSA-N 470.478 3.916 0 40 JHAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 17167538 YYBVHJZYPBKAHM-BRTARUFTSA-N 469.123 3.588 0 40 JHAB O=C(COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)NC(=O)NCCc1cccs1 19166569 UHUHAOKOJFKIEL-UHFFFAOYSA-N 499.614 3.539 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1OC 20005797 RAMPUDMPPLHUQA-DNQXCXABSA-N 494.613 3.787 0 40 JHAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 21198030 CHJZQNTUDVPGPC-UHFFFAOYSA-N 466.403 3.871 0 40 JHAB O=C(CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1)Nc1nnc(-c2ccccc2)s1 21704384 PQWHJTJFKHFGDQ-UHFFFAOYSA-N 488.038 3.734 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1C 22268577 HUAOUUGWFNKGTI-DEOSSOPVSA-N 495.601 3.880 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22352142 SNJCTVBFHHBDSR-UHFFFAOYSA-N 470.566 3.693 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22460460 JFAPXLYLKSKCEJ-MRXNPFEDSA-N 461.971 3.506 0 40 JHAB CCOc1ccc(Nc2nc(NCCN3CCOCC3)nc3c2cnn3-c2ccccc2)cc1 22698852 ZXHZVHYSKOQYEQ-UHFFFAOYSA-N 459.554 3.702 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)c1C 22785248 NMOJXIOFCJPAJY-MHZLTWQESA-N 494.636 3.966 0 40 JHAB CCOc1ccc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C)cc1S(=O)(=O)N1CCCC1 25325485 RDGYSHWMFMTBKB-UHFFFAOYSA-N 485.610 3.836 0 40 JHAB NC(=O)N[C@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(Br)c1 26562960 HTPYZBKSQJAAIV-GOSISDBHSA-N 465.779 3.551 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc2nc(O)c(Cc3ccccc3Cl)nn12 27299394 RWCRZQXRIDFPAY-UHFFFAOYSA-N 454.943 3.762 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N(C)C 29508300 ONTGYBZXVWQDDO-QHCPKHFHSA-N 457.530 3.524 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)ccc1Cl 30863453 DJSTXIFPXKHLEU-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB NC(=O)[C@H]1CC(C(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)=NN1c1ccccc1 32779804 ARYPTJFOGWKWQT-DENIHFKCSA-N 457.559 3.598 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1c2ccccc2SC[C@@H]1c1ccccc1 32828900 AGYPMBAKDGLUNK-PKOBYXMFSA-N 453.593 3.824 0 40 JHAB CC1=C(C(=O)NCc2ccccc2)C(c2cccnc2)C(C(=O)NCc2ccccc2)=C(C)N1 35182999 VEYQQXRTCIFVQF-UHFFFAOYSA-N 452.558 3.949 0 40 JHAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(C(=O)Cc2ccc3c(c2)OCCCO3)CC1 36369828 NAANECFJOAOYJS-UHFFFAOYSA-N 461.562 3.565 0 40 JHAB biogenic O=C(NCc1ccc(Cn2ccnc2)cc1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 36392649 SLWDBGNUHHZWSC-UHFFFAOYSA-N 492.626 3.670 0 40 JHAB COCc1nn2c(nnc3c(=O)n(CCc4ccccc4OC)ccc32)c1-c1ccc(F)cc1 40392146 WPPAIXQGVGTVAZ-UHFFFAOYSA-N 459.481 3.643 0 40 JHAB CCOc1ccccc1CNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 44920105 YHCUHAIQWJJYGS-UHFFFAOYSA-N 493.629 3.522 0 40 JHAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)NCCn1nc(-c2cccs2)ccc1=O 48985479 BAIOFBCMMCAAQC-UHFFFAOYSA-N 479.562 3.846 0 40 JHAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)cc1Cl 57428318 KZJVFCDLVMACHR-UHFFFAOYSA-N 458.305 3.845 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589575 HTQNWSNZKNIUNV-JOCHJYFZSA-N 480.613 3.587 0 40 JHAB CC[C@H](C(=O)Nc1cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1)c1ccccc1 58209948 WRXIRBMYCSVJHV-FQEVSTJZSA-N 461.584 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(OC)ccc3OC)Oc3cc(C)ccc32)cc1 64986382 RUOPYMFMUYEYPU-DEOSSOPVSA-N 498.557 3.616 0 40 JHAB CCn1c(SCC(=O)NCc2ccc3c(c2)C[C@H](C)O3)nnc1-c1ccc2c(c1)OCCCO2 64986888 ZOVJFMOAZJXZSD-INIZCTEOSA-N 480.590 3.858 0 40 JHAB O=C1c2cccc3cccc(c23)C(=O)N1CCCc1nnc(Nc2ccc(S(=O)(=O)O)cc2)s1 67207073 YJRFDZFUFUEZRF-UHFFFAOYSA-N 494.554 3.910 0 40 JHAB CCN(Cc1ccccc1)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 67219485 OIALTBWKOZCVPL-UHFFFAOYSA-N 477.542 3.907 0 40 JHAB COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)O)c4)cc23)c1 95080212 SZZXZRJNNBZBOV-UHFFFAOYSA-N 491.525 3.925 0 40 JHAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101344301 DXTOYFRFQKMZLK-FVJVTNMWSA-N 453.901 3.527 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102761083 FSBDGZNSDPHVCN-VDKIKQQVSA-N 474.513 3.759 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 106737089 XCUFMNGDGQVALY-FXBPXSCXSA-N 461.879 3.857 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3C2=O)s1 138620684 XHUPCPMUMBPNHP-UHFFFAOYSA-N 491.312 3.749 0 40 JHAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c2ccccc12 222603037 FQYQNSQLLFBEJE-UHFFFAOYSA-N 454.548 3.990 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(C)c(Cl)c3)S(C)(=O)=O)s2)cc1 224015655 HMHCRDOHLNQWIK-CYBMUJFWSA-N 480.999 3.969 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224199370 RUKQTIYNLJYEOG-XMMPIXPASA-N 495.645 3.858 0 40 JHAB COc1ccc(OCCNC(=O)CN2c3cc(C)cc(C)c3-c3ccccc3S2(=O)=O)cc1 224559149 MFFUGZRDOQVYGS-UHFFFAOYSA-N 466.559 3.683 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224696673 ZLXUIYYRWDMQSV-OAQYLSRUSA-N 487.666 3.828 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1 224740236 FONFXXYHCILNAI-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CCSc1nnc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)s1 224915138 BMHQTSTWZAURQF-UHFFFAOYSA-N 474.939 3.727 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225112665 YZQRRYYBAXBIBB-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225181509 FMGRXRYEJKNSTP-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937132 ZFDRCWHDYCOGHJ-IRXDYDNUSA-N 475.062 3.936 0 40 JHAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2cn3ccnc3cn2)C1 257219347 DGMAIJHXQAIXAX-FQEVSTJZSA-N 460.509 3.779 0 40 JHAB CCOC(=O)COc1ccccc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)O 408633365 MSCUKCFMPKIKIR-ODLFYWEKSA-N 486.502 3.914 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408639167 VRSDHDJJFVMRGW-YLJYHZDGSA-N 467.518 3.820 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 408646870 QPXBZSQTOPXWPL-ZDUSSCGKSA-N 495.757 3.954 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1=O 408658466 JMMJWJGGSFVTFI-COPCDDAFSA-N 460.530 3.942 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)OCCO4)c2)CC1 408703550 SMCSFTOYFCIWQQ-UHFFFAOYSA-N 450.944 3.784 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409105382 IWZIDIXEIUPPMX-ZPBCLNFZSA-N 472.035 3.819 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)cc1 409180153 WETGYQTZOLJCDB-UHFFFAOYSA-N 461.470 3.978 0 40 JHAB CSCC[C@@H](C(=O)Nc1ccc2c(C)cc(O)nc2c1)n1c(O)nc2ccccc2c1=O 524732268 AWYMLXKQXHJYCL-IBGZPJMESA-N 450.520 3.597 0 40 JHAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cnc[nH]3)CC2)C(=O)N1 643580477 YDDIOBNOERCVAN-NRFANRHFSA-N 452.599 3.968 0 40 JHAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(CCCc3ccccc3)CC[C@H]2CC1=O 1534609810 VBBVZEPEUVQJRF-GSDHBNRESA-N 474.686 3.620 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 878861 YZKISFVYNGFDFI-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 1325815 BEGMPDSVLGEBSH-UHFFFAOYSA-N 492.605 3.872 0 40 JHAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc([C@H]4CCCN(C(=O)c5ccccc5)C4)[nH]c32)cc1 1334460 BDJDFUQWEKHWGP-FQEVSTJZSA-N 470.577 3.880 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)N[C@](C)(c2ccc3cc(OC)ccc3c2)C1=O 2664134 FNFHTUZTQAZBJM-AREMUKBSSA-N 477.517 3.620 0 40 JHAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 2721985 NQAPGVRNYVIGBC-UHFFFAOYSA-N 455.536 3.772 0 40 JHAB COC(=O)c1ccc(Oc2coc3cc(OC(=O)CNC(=O)OC(C)(C)C)ccc3c2=O)cc1 3185637 ZTFRSFPTZJKRMJ-UHFFFAOYSA-N 469.446 3.802 0 40 JHAB biogenic CC(=O)Nc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 3260681 FLXHVSALWBYYII-QHCPKHFHSA-N 467.522 3.538 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccccc1 3618430 JNSQVTNRDHMTRC-OAQYLSRUSA-N 488.949 3.923 0 40 JHAB CCOC(=O)C(=O)Nc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1C(=O)OC 6544834 KXOMZYPYVKXSQE-UHFFFAOYSA-N 458.414 3.616 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2ccccc2)cc1 8384236 APCWBHLXCJLLHV-JOCHJYFZSA-N 457.482 3.680 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 8617342 GVEKAJLTABMZGU-LJQANCHMSA-N 464.595 3.574 0 40 JHAB COc1ccccc1C(=O)N1[C@@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N[C@@H]2CCCC[C@@H]21 8671055 DJDDTYQCCFQBQZ-GIVPXCGWSA-N 469.969 3.938 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1 8720931 YXLAUCPDSYYZKK-DEOSSOPVSA-N 499.658 3.715 0 40 JHAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1)c1ccc(Br)cc1 8722282 PYOJHEVOCQJDAK-YZOGRGCUSA-N 488.378 3.765 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)N(C)Cc1cccc(F)c1 8749916 CIFLTJRAZJINIU-OAHLLOKOSA-N 450.352 3.814 0 40 JHAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccccc5)CC4)c12)OC(C)(C)CC3 8791381 VDTRZMISLLESOS-UHFFFAOYSA-N 462.546 3.933 0 40 JHAB biogenic O=C(O)Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(Br)c3)nc21 8925884 GGBAKCJHDJDWFO-UHFFFAOYSA-N 472.324 3.557 0 40 JHAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccc(OC)cc3OC)s2)CC1=O 9199567 DIKNZXSGECXPHP-OAHLLOKOSA-N 452.536 3.891 0 40 JHAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(OC)c(OC)c4)s3)CC2=O)cc1 9199610 PHZPUTAIBMHCPB-MRXNPFEDSA-N 452.536 3.891 0 40 JHAB COc1ccc(N2C(SCc3c(F)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9341125 SMYXQRVFCABFCX-SJORKVTESA-N 470.975 3.771 0 40 JHAB CC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)NC1CCCCC1 9405183 CYJMWCVNGUPTKA-LJQANCHMSA-N 451.596 3.749 0 40 JHAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9512265 IDVYLVXVQJNUTN-UHFFFAOYSA-N 498.004 3.875 0 40 JHAB O=C(CSc1ncn(-c2ccccc2)n1)Nc1ncc(Br)cc1Br 9635971 FBEJXHJVBPIVPB-UHFFFAOYSA-N 469.162 3.918 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(N4CCCC4=O)c3)cc2)cc1 9669574 PZHPLPHZFWARIF-UHFFFAOYSA-N 493.585 3.964 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(F)ccc21 9724155 BRSHULWFSUSECN-GYHWCHFESA-N 479.599 3.650 0 40 JHAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 9730553 ALIVGEFIIRQBQF-UHFFFAOYSA-N 474.384 3.547 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)cc1 9765230 AYIGEQDWQSSNPT-UHFFFAOYSA-N 464.522 3.531 0 40 JHAB O=c1c2ccccc2nnn1CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1 9783769 PUPRZNHPNFCEEV-UHFFFAOYSA-N 467.986 3.761 0 40 JHAB C[C@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)N1CC(=O)Nc2ccccc21 9789252 IANDGYQILWNPFC-HNNXBMFYSA-N 482.997 3.987 0 40 JHAB Cc1c(C(=O)OCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3 9794605 JZGVHFKDKQGHBZ-FQEVSTJZSA-N 487.581 3.970 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccccc1 9799042 DPZKPKOADGCUKS-XXBNENTESA-N 450.564 3.626 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc6ccccc6c5)CC4)ncnc32)cc1 9851445 GLAXFOOBXYKQHL-UHFFFAOYSA-N 479.544 3.725 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9996035 YXUKTAXVIOZSRS-UHFFFAOYSA-N 472.588 3.625 0 40 JHAB O=C(NCC1(c2ccccc2)CCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10221994 GBZZHQCVQOFITP-UHFFFAOYSA-N 458.488 3.598 0 40 JHAB COCCn1c(S[C@H](C)C(=O)N(C)C)nc2scc(-c3ccccc3Cl)c2c1=O 11129337 OYLFQIBPHAMWJY-GFCCVEGCSA-N 452.001 3.994 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1 11140522 BWYPPIVASNKQGL-FQEVSTJZSA-N 461.971 3.567 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3cccc(Cl)c3Cl)cc2)C[C@H](C)O1 11622596 NUYXYTJIIKBLFK-KBPBESRZSA-N 472.394 3.842 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(c2=O)SCC3)cc1OC 12140672 JOXUYWSNBXZRLT-UHFFFAOYSA-N 455.561 3.629 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)cc1 12236850 QKDFFKHISGYDJU-UHFFFAOYSA-N 470.938 3.619 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nnc2N2CCCC2)cc1 12528630 RYXYLCMMELBUIG-UHFFFAOYSA-N 478.622 3.640 0 40 JHAB CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1 12543600 KPZAGCDDAXMPKR-UHFFFAOYSA-N 457.777 3.816 0 40 JHAB CS(=O)(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 12582702 FQFLEFKZKVJNFD-UHFFFAOYSA-N 493.010 3.980 0 40 JHAB O=C(Nc1ccccc1)c1ccccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1 12593647 ADKBMBRSYXBUHR-UHFFFAOYSA-N 452.532 3.539 0 40 JHAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccccc3SCc3ccccc3)C2=O)cc1 12736653 UIZZEQMDZCSBBY-UHFFFAOYSA-N 475.526 3.921 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 12736991 NLLYTJKWZDVKLQ-UHFFFAOYSA-N 469.386 3.914 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(C(=O)C2CC2)CC1 12749651 KNGYMEAIKOIJAA-BUHFOSPRSA-N 470.573 3.701 0 40 JHAB CC(C)n1ncc2c(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)cc(C3CC3)nc21 12776429 ZDPZVAGGGVSBMN-HSZRJFAPSA-N 451.546 3.832 0 40 JHAB O=C(c1ccccc1Oc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12788245 NVGCGVFXUXHYES-UHFFFAOYSA-N 458.486 3.904 0 40 JHAB CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1S(=O)(=O)N(C)C 12798950 XBGIMPSFEVDTSB-UHFFFAOYSA-N 482.484 3.792 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc(OC)cc1 12888521 BZALKFHVDLNGIP-ZCDUZLAESA-N 495.645 3.891 0 40 JHAB biogenic COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1 13059334 XZMBJOSRBHHWCT-IBGZPJMESA-N 457.317 3.937 0 40 JHAB O=C(CCc1c[nH]c2ccccc12)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13097448 MXZSGYKWTLBODB-UHFFFAOYSA-N 454.548 3.701 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1=O 13148240 DHTYQYUCORECGI-JPOJWRGGSA-N 468.594 3.703 0 40 JHAB Cn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 13255608 GLXHKAFUXVGVLB-SFHVURJKSA-N 469.954 3.521 0 40 JHAB COc1cccc(C(=O)[C@H]2C(c3ccc(OC)c(OC)c3)=NO[C@]23C(=O)Nc2ccccc23)c1 13592064 MQGJIGOFOBFLNX-GJZUVCINSA-N 458.470 3.793 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14277675 XVTNSKFJELQFHH-UHFFFAOYSA-N 456.543 3.701 0 40 JHAB CCOc1cc(Br)c(CC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1OCC 14934026 IVNCJWFQFZDLAU-UHFFFAOYSA-N 474.355 3.684 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)c(C)c1 15019624 DREINLSOXHUSOT-UHFFFAOYSA-N 487.651 3.920 0 40 JHAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 15229656 KPDQTBDOXOJINA-BHDDXSALSA-N 460.917 3.534 0 40 JHAB COc1cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc(Cl)c1OCC(C)C 15718525 YDJFLHISRNPDLM-UHFFFAOYSA-N 466.987 3.837 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1 15969774 NFNFNIQFJVKXLA-QUIZSENMSA-N 485.971 3.546 0 40 JHAB biogenic COc1cccc(C(=O)NCCc2nnc(NC(=O)c3c(-c4ccccc4)noc3C)s2)c1 17971194 KLALFMZLFRNUJG-UHFFFAOYSA-N 463.519 3.735 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4OC)cc3)CC2)c1 20274750 AGNJJUGBOFLLAB-UHFFFAOYSA-N 475.545 3.927 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccccn5)ncnc4c23)CO1 20438461 JOIZQGPKJJAHDF-UHFFFAOYSA-N 462.579 3.935 0 40 JHAB Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 20492659 FQPRXEDCETUZEK-UHFFFAOYSA-N 465.413 3.616 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(C)cc2)c2ccccc21 20573924 CMANPQTWXHJIQY-AREMUKBSSA-N 473.554 3.922 0 40 JHAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(F)c(F)c1F 22715712 XCSISWUDOYRIMQ-UHFFFAOYSA-N 461.362 3.916 0 40 JHAB C[C@H](C(=O)NC1CCCCC1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22932520 YHOBNWGBMNQGDB-OAHLLOKOSA-N 474.955 3.752 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CN1C(=O)COc2ccccc21 23731792 PJSGOKZWEUWUOI-UHFFFAOYSA-N 452.942 3.586 0 40 JHAB C[C@@H](Nc1ccc(I)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 23865329 AUBBDDPVYLANPI-CQSZACIVSA-N 451.308 3.567 0 40 JHAB Cc1cc(I)cnc1NC(=O)c1ccccc1I 32125225 JQIWXDRRDZFZOT-UHFFFAOYSA-N 464.044 3.852 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)[C@@H](c1ccccc1)N1CCOCC1 32745169 JGRXNXINYASTJS-VGSWGCGISA-N 486.041 3.806 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CCc2c(C)nc3c(c(OC)nn3C)c2C)c1 32817979 UVSFCJCAEWKCEE-FQEVSTJZSA-N 452.555 3.907 0 40 JHAB COc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)cc1 33039635 KDQWQFOXWKOFCF-UHFFFAOYSA-N 476.967 3.675 0 40 JHAB Cc1ccc(-c2cc3nc(SCC(=O)NC(=O)Nc4ccccc4)n(N)c(=O)c3s2)cc1 36646159 OYFGRAMBBIYKIX-UHFFFAOYSA-N 465.560 3.588 0 40 JHAB Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c1 38828159 WEQYPGBPWWZETP-JOCHJYFZSA-N 485.588 3.910 0 40 JHAB CCOc1cc([C@@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)Nc3ncnn32)ccc1OC 39420440 GMRXAQYKYWINDK-JOCHJYFZSA-N 465.510 3.630 0 40 JHAB O=C(C1CCN(Cc2nc(-c3ccccc3)no2)CC1)N1CCN(c2ccc(Cl)cc2)CC1 40926770 GTWCELUCBSLDHB-UHFFFAOYSA-N 465.985 3.951 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3ccccc3Cl)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41024789 DHNHGUVNMKANOP-MRXNPFEDSA-N 475.954 3.589 0 40 JHAB O=C(NCc1ccccc1-n1ccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 44950163 WLTJYBRRMKOFOJ-UHFFFAOYSA-N 458.971 3.630 0 40 JHAB O=C(C1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)N1CCN(c2ccccc2O)CC1 77191818 TZSZZYIMMPUOBA-UHFFFAOYSA-N 462.497 3.806 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=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)c1 101220388 IZPBNGAWAXXAGX-YCHVQVLGSA-N 483.564 3.694 0 40 JHAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@H]43)n2)cc1 101262699 CSIMXYTVCAQPCO-OALUTQOASA-N 484.875 3.810 0 40 JHAB O=C(Nc1nccs1)[C@@H]1CCCN(C(=O)NC[C@H]2CCN(c3cccc(Br)c3)C2)C1 107341313 KBCBAKAGIIYPES-HZPDHXFCSA-N 492.443 3.792 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 165887105 YMSOUEWUXKGPTQ-CQSZACIVSA-N 463.303 3.740 0 40 JHAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 166778161 YGZFHZIIRGOPPN-AWEZNQCLSA-N 464.349 3.890 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222473809 PLSYGKMSYOTHII-NRFANRHFSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222969951 OTQYESQUYGTDCB-VWLOTQADSA-N 493.629 3.744 0 40 JHAB CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)CCCC2 223111611 RCFRFBYNLPPVMX-RUZDIDTESA-N 469.651 3.524 0 40 JHAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223209138 WMFWISWPVRPVIP-SANMLTNESA-N 462.565 3.897 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223787752 JOYNOFPMZRVWFZ-HSZRJFAPSA-N 472.651 3.980 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)Cc2ccccc2)cc1OC 226010602 UMWWMPMIQAFTOR-IBGZPJMESA-N 480.586 3.873 0 40 JHAB C[C@]1(O)CN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)CC[C@@H]1Oc1ccccc1 257295557 QYVUYNLWTGZDQH-URXFXBBRSA-N 455.555 3.716 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccccc3OC)Oc3ccccc32)cc1 260763913 INPNVVOZWSAIJB-MZNJEOGPSA-N 482.558 3.538 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3)Oc3cc(C)ccc32)cc1 260846269 JTXRSCDZYKNZQZ-RUZDIDTESA-N 480.586 3.763 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260913902 FZOUWFCUUHHKIF-MOPGFXCFSA-N 494.057 3.601 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1 408657895 PSVHEPQRTUEORL-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408667133 QFUCOEXZKJADEX-QIJUGHKUSA-N 458.514 3.718 0 40 JHAB O=C(CCc1nc(-c2nc[nH]n2)no1)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 556959703 CTEPWCHGCLRQRQ-SFHVURJKSA-N 482.426 3.588 0 40 JHAB C[C@@]1(c2cccc(CNC(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)c2)NC(=O)NC1=O 1115953243 QIBVEVNRSISXKV-KCWPFWIISA-N 454.530 3.599 0 40 JHAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)Nc3ccc(F)c(F)c3)C2)n(-c2nc3ccccc3[nH]2)n1 2332241737 YUJOQONMQOBNNP-CJMONDIMSA-N 467.480 3.549 0 40 JHAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1 896122 OALABGSSVGINON-RPWUZVMVSA-N 459.498 3.852 0 40 JHAB CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccccc5)c4[nH]3)C2)cc1 1334987 RNNGAPGNMXALAZ-HXUWFJFHSA-N 470.577 3.880 0 40 JHAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2095213 HWCJYKLABISNJS-AWEZNQCLSA-N 463.939 3.980 0 40 JHAB biogenic CCCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2135900 WHWMBRCCLUDFRJ-HXUWFJFHSA-N 498.919 3.777 0 40 JHAB biogenic COc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 2422336 XFRYTAVFHCPECY-RHSMWYFYSA-N 472.390 3.985 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 2678615 CXTKUEXPFSVUTP-FCKOQQNDSA-N 470.550 3.570 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2681274 MWNRFYZXNPBGIT-JKALPCAWSA-N 471.003 3.784 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1 2723464 VVIZSEDOEHZVFT-UHFFFAOYSA-N 456.524 3.562 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccncc4)[C@@H]3C2=O)cc1 4531298 NTOSEPWAYNONFU-BDTNDASRSA-N 463.877 3.711 0 40 JHAB CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1 8385759 PPDKBFYBDKHYLX-MLNNCEHLSA-N 470.518 3.741 0 40 JHAB Cc1cccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)c1 8687473 PXNQVRWWDSRMSL-UHFFFAOYSA-N 457.537 3.802 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncnc2ccccc12 8696091 DGAKDVIAOVPIHJ-UHFFFAOYSA-N 456.593 3.844 0 40 JHAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8726081 IDTFVMBIMZANJG-SJLPKXTDSA-N 490.676 3.902 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)cc1 8882875 PGATYHPIMXMJLH-AEFFLSMTSA-N 483.977 3.562 0 40 JHAB biogenic COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)cc2)C1=O 8952730 KUZNBTCBMFPEHQ-REWPJTCUSA-N 482.378 3.652 0 40 JHAB biogenic COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1 9191039 GGGFAFGDRJZXKL-SFHVURJKSA-N 469.969 3.887 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)c3ccccc3)o2)c1 9284228 VNFKTMYLUASMBT-UHFFFAOYSA-N 460.581 3.522 0 40 JHAB Cc1ccccc1-n1nnnc1[C@]1(Nc2c(C)n(C)n(-c3ccccc3)c2=O)CCOC(C)(C)C1 9307929 CYEKXCXRVYXHIX-SANMLTNESA-N 473.581 3.665 0 40 JHAB CCCc1n[nH]c2c1[C@]1(C(=O)N(Cc3c(F)cccc3Cl)c3ccccc31)C(C(=O)OC)=C(N)O2 9308483 HTXYENZZCHORGA-VWLOTQADSA-N 496.926 3.723 0 40 JHAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)[C@@H]1C 9438510 FKHLNWXPJLQYJQ-MDZRGWNJSA-N 471.019 3.612 0 40 JHAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-n2ccnc2)cc1 9440009 RCNZBGGWOAEYBF-IBGZPJMESA-N 452.580 3.928 0 40 JHAB CCOC(=O)N1CCN(C(=O)[C@@H]2CS[C@@H](c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)CC1 9850240 QIHKRSCCLPMJFE-HKUYNNGSSA-N 484.018 3.992 0 40 JHAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 9855952 UNKLGLIAPXXSDL-UHFFFAOYSA-N 470.481 3.999 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(Cl)cc1Cl 10041498 CYTYRDBTMUQMTP-SNVBAGLBSA-N 466.184 3.739 0 40 JHAB CCOc1ccccc1-n1c(C)cn2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc12 10271843 RAUZAIGADMRNGX-JLHYYAGUSA-N 455.518 3.559 0 40 JHAB CCSc1nn(CC(=O)Nc2cccc(OC)c2)c(N)c1S(=O)(=O)c1ccc(Cl)cc1 10272789 LERGBCSKFSMDHT-UHFFFAOYSA-N 480.999 3.711 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 11532874 HBKVPXSBZRRFSZ-INIZCTEOSA-N 459.340 3.855 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(N4CCOCC4)n3-c3ccccc3)on2)cc1 12542694 QZFUPYACAHTIHQ-UHFFFAOYSA-N 476.562 3.798 0 40 JHAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 12553978 PNSUYXAJSSMDLH-UHFFFAOYSA-N 476.606 3.791 0 40 JHAB CCn1cnnc1SCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 12590206 LBKMZDFVOFLAMD-UHFFFAOYSA-N 471.608 3.538 0 40 JHAB COC(=O)c1ccc(OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)c(Br)c1 12785687 JPAQUBNBMKXDND-UHFFFAOYSA-N 464.707 3.979 0 40 JHAB CCc1cc(=O)oc2cc(OC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)s4)C3)ccc12 12880122 OCPRYXLZPQGXIC-MRXNPFEDSA-N 461.561 3.732 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1 12912227 JWUNWTUECJDIEX-UHFFFAOYSA-N 466.987 3.804 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13001317 QBHRUTSXMPCMLA-UHFFFAOYSA-N 457.596 3.661 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 13031863 ZHQFJVJKPPETGI-QHCPKHFHSA-N 497.705 3.988 0 40 JHAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13040726 IKLMEBRGPFQDPX-XVNBXDOJSA-N 497.400 3.701 0 40 JHAB COc1ccc(C(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccc(OC)cc2)cc1 13114273 VGXCRBMEFIPNSG-LJAQVGFWSA-N 499.567 3.693 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496012 HUKWINWUURCIAM-QHCPKHFHSA-N 478.572 3.655 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1OC 13567482 YVCLTUNVOFVOJE-QGZVFWFLSA-N 451.548 3.872 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1NCc1ccc2c(c1)OCO2 13686860 GMUVRUOCFOWYTK-UHFFFAOYSA-N 482.470 3.879 0 40 JHAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)cc2)C1=O 13691517 GJBOHEFXUAMQTI-UHFFFAOYSA-N 486.571 3.982 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1=O 14250662 DHCPAGLQXBFTFQ-RUZDIDTESA-N 478.455 3.623 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(C(=O)O)cc3)c2=O)=N1 14257373 CLMDJSODPIRAQF-SRKIZSPNSA-N 496.972 3.538 0 40 JHAB C[C@@H](OCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 15372776 QHQBVXLYSLWBNP-QGZVFWFLSA-N 494.573 3.555 0 40 JHAB O=C(CSc1nnc2ccc(-c3ccc4c(c3)OCO4)nn12)NCc1ccccc1Cl 15881713 JTBHHSHHACKEID-UHFFFAOYSA-N 453.911 3.582 0 40 JHAB Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 15967694 OPXHLGNYZGUKKP-ANARSLNQSA-N 476.536 3.644 0 40 JHAB biogenic CSCC[C@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nc2ccccc2[nH]1 16645801 QXBAWGBGGOVAHO-FQEVSTJZSA-N 487.589 3.528 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16691519 GJJIBHJVMYVHEJ-UHFFFAOYSA-N 470.288 3.515 0 40 JHAB COc1cccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1 16960349 CUUOLXAOCAYFNP-UHFFFAOYSA-N 452.514 3.725 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)cc1OC 17053543 SIDVIODWKHQDHY-UHFFFAOYSA-N 499.531 3.902 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2ccn(Cc3ccccc3)c2)cc1 17180200 QMFPSSLPAWQSBC-UHFFFAOYSA-O 499.576 3.516 0 40 JHAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)S(C)(=O)=O 19856943 IGMLVZDFPAODMP-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 20012270 YBDMTPBXSJOVKI-GOSISDBHSA-N 486.565 3.911 0 40 JHAB COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(c5ccccc5F)CC4)nc3C2)c(OC)c1 20101945 QSOYWGSMFAMKLK-QGZVFWFLSA-N 462.525 3.872 0 40 JHAB Cc1cccc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 20418110 ZNIGBKRCGIDYIM-HXUWFJFHSA-N 469.607 3.716 0 40 JHAB CC(C)[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 20503708 YYHVMDIZWSYNEJ-VOLVWJTLSA-N 458.345 3.570 0 40 JHAB O=C1CCCN1c1ccc(CN2CC(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)cc1 21775057 YDOQZXBSPZNBPT-UHFFFAOYSA-N 475.570 3.551 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc(Br)cc1F)S(C)(=O)=O 22251992 RDHOOBLWHQVXBG-UHFFFAOYSA-N 475.336 3.644 0 40 JHAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1csc(COc2ccc(C)cc2)n1 25188937 WURXJFYTXAHAEK-UHFFFAOYSA-N 467.547 3.906 0 40 JHAB COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=CNN32)ccc1OCc1ccc(Cl)cc1Cl 27563735 IZEJQTBHPHUJEG-LJQANCHMSA-N 460.321 3.600 0 40 JHAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)nc2onc(C)c12 32869395 QCLWVMXIBBCDJI-INIZCTEOSA-N 466.538 3.879 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3cccc(C(=O)NCC(N)=O)c3)cc12 32915629 AFGQHJZZRDZTAN-UHFFFAOYSA-N 481.965 3.575 0 40 JHAB COC(=O)[C@@H]1SC(c2ccc(OC)cc2)=C(C)[C@@H]2C1=C(O)C(=O)N2c1ccc(OC)cc1 35193512 BAVIXEUUQYKTQK-DENIHFKCSA-N 453.516 3.951 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCCOc1ccc(OC)cc1 35239898 MZMHLLYCVNUCNG-NTUHNPAUSA-N 498.605 3.825 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCC1 38536858 HOZFZJBOIXVFGC-UHFFFAOYSA-N 456.399 3.686 0 40 JHAB COC[C@@H](C)NC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 38556548 ODZHBODGQXTUEN-CYBMUJFWSA-N 479.813 3.989 0 40 JHAB COc1cc(-c2noc(-c3nn(-c4cccc(Br)c4)ccc3=O)n2)cc(OC)c1OC 49006410 UFMKLDQMCCGGOR-UHFFFAOYSA-N 485.294 3.738 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)c(Cl)cc3OC)c2=O)c1 67205690 HPWFVMPOWNONOW-UHFFFAOYSA-N 499.976 3.891 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)CC1 67262277 ZSBLXDPTLWTIAD-UHFFFAOYSA-N 485.588 3.527 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)c1CCO 67300593 KNYSPFYYAABFIS-KRWDZBQOSA-N 453.970 3.544 0 40 JHAB COc1cccc(CC(=O)N2CC[C@]3(C2)c2ccccc2S(=O)(=O)N3Cc2ccc(F)cc2)c1 96143165 NSGJIGNWLUCVJU-SANMLTNESA-N 480.561 3.709 0 40 JHAB C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)CSC1(C)C 108644502 UWQSXNJYTWZIQD-XOBRGWDASA-N 454.548 3.678 0 40 JHAB in-vitro Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2)cc1 144294915 IRJJNIMESDOTPR-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222448505 WYBRSPXKKDCMIU-XMMPIXPASA-N 487.666 3.873 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223691388 BZBAKXPLBJYTLH-DEOSSOPVSA-N 487.666 3.648 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccccc3C(C)(C)C)C2)cc1 223741119 SOKQFJYWSKWBMV-HXUWFJFHSA-N 458.624 3.888 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1cccc(C(F)(F)F)c1 224715529 BXMQZDCQXOKMEF-UHFFFAOYSA-N 462.465 3.586 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 225462936 MCTPCNBVMCQPAO-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB COc1cc(CN(C)C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc(OC)c1OC 225847700 AMTDVFMSPKWROR-UHFFFAOYSA-N 496.585 3.736 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 226402328 HPVLVWRGINXZCD-PNQHUFSXSA-N 460.530 3.879 0 40 JHAB CC1(C)Oc2ccc(C(=O)N3CCC[C@@]4(CC3)CN(c3ccc(F)cc3)C(=O)O4)cc2NC1=O 257318764 VPFYLZNDRZEIAY-RUZDIDTESA-N 467.497 3.957 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 408549654 WIJCMMIDRYXZSG-FRKPEAEDSA-N 465.289 3.647 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCC(C)C)c1cccc(C(F)(F)F)c1 408592751 OHLCWFWKVNGYIF-UHFFFAOYSA-N 458.502 3.990 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655693 IDJMEXCJPRJNQX-OHUKFJGISA-N 467.349 3.531 0 40 JHAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)CC1 408675315 HKDWHVBQIVOOOX-UHFFFAOYSA-N 494.997 3.630 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCCCCC1 408693303 NGGUDQSTQUGNSJ-UHFFFAOYSA-N 473.595 3.650 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1NC(=O)CC 408699085 UMPRHEKNUWOZBV-UHFFFAOYSA-N 451.976 3.598 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1 408701469 YLHDUOWNTXBHIC-JOCHJYFZSA-N 485.650 3.568 0 40 JHAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409055407 BTZNQUNVNAJIAZ-UHFFFAOYSA-N 473.986 3.929 0 40 JHAB Cc1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)ccc1Br 409133949 VBUUINBNTJXIFB-WQRHYEAKSA-N 491.363 3.913 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)cc1 409174634 VZWBDRCZTVEMBZ-INIZCTEOSA-N 485.585 3.640 0 40 JHAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1cccc(F)c1)Cc1ccc2c(c1)OCO2 585263465 QKFMTDDDCAELRQ-UHFFFAOYSA-N 467.449 3.869 0 40 JHAB COc1ccc(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)cc1 643565040 CGBTVTVZUIFLID-UHFFFAOYSA-N 475.593 3.558 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3ccccc3Cl)C2)CC1 2037905328 HHIPWCBLINUJDL-AREMUKBSSA-N 470.013 3.806 0 40 JHAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)N1CCOCC1 703830 LJEGCBOJSIAGLF-UHFFFAOYSA-N 451.475 3.933 0 40 JHAB biogenic COc1ccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1 1372971 OCGYSTVLKROLRJ-UHFFFAOYSA-N 462.529 3.655 0 40 JHAB Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2107703 OQRCXPBLWJEGKS-QFIPXVFZSA-N 474.513 3.652 0 40 JHAB biogenic C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ncc(Cl)cc1Cl 2653032 YYUGFRMEHLGEDY-LBPRGKRZSA-N 498.344 3.644 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccc(OC)cc1 3304412 RXYSEZXTJSRXFJ-KRWDZBQOSA-N 492.605 3.891 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br 3601156 XBAOXHNCBZWAGZ-UHFFFAOYSA-N 493.379 3.965 0 40 JHAB COc1cc2c(cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc3ccco3)C1)oc1ccccc12 4167200 RCRYEULADYYSAD-OAHLLOKOSA-N 462.458 3.718 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cc1 8645527 IKPPZQXEGLGPIS-MHZLTWQESA-N 472.545 3.728 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 8745502 JRKVNUBLUUUNKE-RUZDIDTESA-N 495.532 3.659 0 40 JHAB CN(C)S(=O)(=O)c1cccc(CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1 8826291 VGMAFLBLUXSNER-UHFFFAOYSA-N 491.598 3.576 0 40 JHAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9166680 CLGLPJUITANLNY-NRFANRHFSA-N 464.543 3.538 0 40 JHAB CCn1c(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nc2cc(S(N)(=O)=O)ccc21 9199681 MZXWJODIBNHACE-OAQYLSRUSA-N 486.644 3.763 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 9332013 GIBITXFXFSWMPN-XQUALCHDSA-N 469.472 3.596 0 40 JHAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)cc1C 9391626 NBHRFTQTPQQYAP-UHFFFAOYSA-N 498.630 3.509 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)c(OC)c1 9412748 BZTGTOSOXODCJZ-OAHLLOKOSA-N 486.550 3.569 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCc2sccc2[C@@H]1c1cccs1 9460381 UGSUOHCMZUPWAS-OAQYLSRUSA-N 474.629 3.618 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c(Cl)c1 9464148 KKFYHWOWPLGXAL-UHFFFAOYSA-N 494.013 3.603 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)N[C@H]1CCCc2ccccc21 9546110 SNLWYFGXOFKCED-IBGZPJMESA-N 470.572 3.900 0 40 JHAB C[C@@H](NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2 9630977 KJSIQFKVIDVSHL-KRGUIMPISA-N 455.551 3.685 0 40 JHAB C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9634607 PYHICOKLHPTFSI-NKPGBKMFSA-N 492.450 3.854 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2F)c(C)c1 9746048 BUXRADBUEUWIEV-LJQANCHMSA-N 493.576 3.578 0 40 JHAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1ccc(N2CCOCC2)cc1 9789155 ZLODZXJDISBTHS-UHFFFAOYSA-N 459.572 3.857 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1 9850913 GJHGRAGFNCFNJS-UHFFFAOYSA-N 479.602 3.791 0 40 JHAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(Br)ccc2OC)CC1 9933720 AOWRRVDOSUQCLG-UHFFFAOYSA-N 476.371 3.639 0 40 JHAB O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1 9981286 XKYYFTKZSIJEFS-QHCPKHFHSA-N 469.603 3.783 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cccc(Cl)c2)cc1 10277518 QHEQYECCCPPWKE-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(NC(=O)C(C)C)cc1 10936101 SJQHPLRHQGVPKS-IBGZPJMESA-N 456.568 3.517 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2oc3ccccc3c21 12140744 SNRJYKQMZJAFSO-UHFFFAOYSA-N 455.470 3.854 0 40 JHAB COc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4ccc(C)c(Cl)c4)n3n2)cc1 12415924 MONSBKOUQKSFHE-UHFFFAOYSA-N 455.927 3.786 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1 12521708 LVBMNQFHAKSLFP-UHFFFAOYSA-N 457.596 3.725 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1Br 12548507 IOJCRDPMDIHVEH-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](c3nccn3C)C(F)(F)F)cc2)C1 12550469 WXSLKLQUTFTBKG-VBQJREDUSA-N 459.490 3.547 0 40 JHAB COc1ccc(C(=O)NC[C@H](Cc2ccccc2)N(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 12731256 QZPSGVWRCWFSKX-QHCPKHFHSA-N 481.618 3.707 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccccc1C(=O)OCC(=O)C(C)(C)C 12778747 OBIAQWGYFDECTR-UHFFFAOYSA-N 491.470 3.713 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12785198 FHNFKADRPLBYRU-KRWDZBQOSA-N 469.529 3.743 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1cccc(OC)c1 12896723 INYILPWPTGPMIB-HJPURHCSSA-N 455.555 3.834 0 40 JHAB biogenic O=C(CN1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1)Nc1ccccc1Cl 12987046 SFZGGJJQAISAGX-UHFFFAOYSA-N 456.757 3.809 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 13003627 WJIKERFASHCTQI-WZONZLPQSA-N 494.032 3.833 0 40 JHAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 13163448 BNPJVEBUKKKDPJ-SFHVURJKSA-N 492.623 3.729 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13402392 XXQNHKDISMGEHD-QGZVFWFLSA-N 467.576 3.727 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3F)CC2)c1 13504710 YBASCHHIIUQQMC-AREMUKBSSA-N 488.567 3.789 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)cc2NC1=O 14128689 ZUGAWDNWGFHHEY-GFCCVEGCSA-N 464.478 3.622 0 40 JHAB CN(C)Cc1ccccc1CNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 14250118 FGQQQFLAJHYAGG-UHFFFAOYSA-N 495.601 3.640 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 14865364 ZSPBZEDWZLXXGP-UHFFFAOYSA-N 476.483 3.824 0 40 JHAB CCCCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C(C)(C)C)C2 16741901 CTYOLVMVUAHAGL-HUUCEWRRSA-N 454.658 3.945 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)cc2c1 19220805 ZIFSYWVUMUGMHD-VWLOTQADSA-N 487.583 3.989 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cc(Cl)ccc1Cl 20039216 ZOASMYFJEOXXEG-UHFFFAOYSA-N 456.351 3.525 0 40 JHAB COc1cccc(CN2CCc3nc(SCC(=O)Nc4cccc(F)c4)nc(O)c3C2)c1 20467823 IQQFAZKCBKCKQN-UHFFFAOYSA-N 454.527 3.619 0 40 JHAB COc1ccc(CNC(=O)c2ccc3c(O)nc4c(-c5cccc(F)c5)nnn4c3c2)cc1OC 21867677 DFCHMAGADODDRV-UHFFFAOYSA-N 473.464 3.736 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1 22231295 OJFLWUZIPGPRME-UHFFFAOYSA-N 450.560 3.617 0 40 JHAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609974 ALXHOCSPLBTANL-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB CCOC(=O)c1cc(CC)sc1NC(=O)CNc1cccc(S(=O)(=O)NC(C)(C)C)c1 24983268 XBZNJDWXFGXEJM-UHFFFAOYSA-N 467.613 3.615 0 40 JHAB O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 24992975 DHQHXZXGTWLYAN-UHFFFAOYSA-N 473.552 3.738 0 40 JHAB COc1cccc(C(=O)N2CCN(C(=O)c3cccc(OCc4csc(C)n4)c3)CC2)c1 29111826 UWNSKIITRTXJSA-UHFFFAOYSA-N 451.548 3.637 0 40 JHAB COc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccco2)cc1S(=O)(=O)N(C)C 30223544 DXKXWDYWRCPPHS-WYMLVPIESA-N 454.548 3.781 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 32640233 RBFQHIZVKPGZQK-RTWAWAEBSA-N 457.621 3.634 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCC(=O)Nc2ccc(N3CCCC3)c(C)c2)C(C)C)c1 32829758 APGWVRGBBKZCRK-RUZDIDTESA-N 497.592 3.549 0 40 JHAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 33265087 ZXTSJACRWGUOEA-UHFFFAOYSA-N 452.536 3.862 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)cc1 40399893 KMHXCGPMYJXAFM-CYBMUJFWSA-N 474.304 3.893 0 40 JHAB O=C(C[C@@H]1NC(=O)c2ccccc2N=C1O)Nc1nc2ccc(OC(F)(F)F)cc2s1 44893802 NETSNZVNSBRQGR-ZDUSSCGKSA-N 450.398 3.924 0 40 JHAB COc1ccccc1Nc1ncccc1C(=O)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 48302147 WYZXKDWMNIXYQT-UHFFFAOYSA-N 488.544 3.868 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589875 UVYPXJIXSRUQDG-JOCHJYFZSA-N 480.613 3.641 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 57640868 GWMBMFGAURJQPI-NRFANRHFSA-N 452.584 3.684 0 40 JHAB COC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OC(=O)c2ccccc2Cl)C1=O 98086386 SGDDUGRWSNPWTK-MHWRWJLKSA-N 461.879 3.777 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2C)cc1 100821054 IJVHAYDLUQHFAL-TZFALNRWSA-N 473.620 3.943 0 40 JHAB CC(C)OC(=O)c1ccc(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)cc1 100984288 VFEYMKOGCTVGEW-HYQODAJXSA-N 498.579 3.855 0 40 JHAB O=C(NC[C@H]1CCCCN1Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 107345276 OOUGEVGPMSIISH-UKILVPOCSA-N 451.586 3.778 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)cc1 138772452 AJFXBVBXQHDBAA-UHFFFAOYSA-N 491.338 3.917 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cc(Cl)cc(Cl)c2)C1 139073409 QLTBTUKAECGXRT-UEKVPHQBSA-N 464.353 3.624 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222667300 VLLXIFQFSXROBY-NRFANRHFSA-N 487.666 3.873 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 223633476 ZMISHYCFNDPULC-NRFANRHFSA-N 487.666 3.657 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223719227 CSPBAVRFVDDNPY-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)ccc1Cl 223930443 TZGWNAZPVNWMQV-UHFFFAOYSA-N 456.307 3.651 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-c2ccccc2)cc1 224280150 OMEDLYKHYSMHEG-UHFFFAOYSA-N 450.560 3.947 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 224532025 ARVMCTBCHNLMAL-UHFFFAOYSA-N 487.666 3.934 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225064961 HBNFNDGDFWZTGI-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225121599 SAAAFIQYDUIMCJ-WOJBJXKFSA-N 463.578 3.703 0 40 JHAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225688295 XDSVHOQWQLMUFO-NRFANRHFSA-N 495.645 3.590 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 225999708 BEEOYLLWDMBOEE-UHFFFAOYSA-N 494.613 3.973 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1C 226084467 KLTAPZDZWHATTC-QGZVFWFLSA-N 493.423 3.756 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)NC2CCCCC2)cc1 250629843 JBJBQYUQFYQMCZ-YPAWHYETSA-N 456.587 3.568 0 40 JHAB Cc1ncsc1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257200864 AFEFOSRVFMTNSX-DEOSSOPVSA-N 491.057 3.570 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 260843350 QSBOPVOMIZBGGY-LJQANCHMSA-N 458.502 3.965 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(CN4CCCCC4)cc3)C2)cc1 260890955 VWQQXENASOLMRW-DEOSSOPVSA-N 469.651 3.698 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)cc1 408559528 XPUSHQLXORSXOW-OAHLLOKOSA-N 467.385 3.887 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC)cc2OC)CC1 408559593 MSPGGURXEBJUEU-UHFFFAOYSA-N 482.986 3.795 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408639164 VRSDHDJJFVMRGW-FXAWDEMLSA-N 467.518 3.820 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408658319 ILNRDUGEVLTMQQ-NZKJHGSESA-N 494.975 3.773 0 40 JHAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 408693535 YYHQSBBOBDPCID-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)[C@H](C(N)=O)C2 524733952 HYAQJKNIPUCLKB-RTWAWAEBSA-N 467.953 3.577 0 40 JHAB COc1cccc(S(=O)(=O)N2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1 2037912203 GUMPDFCQOHVECG-JOCHJYFZSA-N 453.988 3.950 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 923925 PJOHOCGEKUWGDE-LJQANCHMSA-N 462.955 3.560 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1 926825 XPDBNSMFWQQQLH-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)s1 2496861 GJFOFDOUFIECBT-UHFFFAOYSA-N 493.661 3.584 0 40 JHAB aggregator O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)NC[C@H]1CCCO1 2720899 VXWPIRGFNQYBSE-MRXNPFEDSA-N 468.966 3.908 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)CC1 3011569 PMIUJWBQZIITCQ-PKOBYXMFSA-N 495.502 3.903 0 40 JHAB COc1cc(OC)c(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1OC 3322729 RHYQQXWLXRKJAS-UHFFFAOYSA-N 481.501 3.947 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 3404799 LORCGECIWPIOLB-UHFFFAOYSA-N 483.546 3.705 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1F 4109758 DOACZXVEQMDAGV-UHFFFAOYSA-N 468.579 3.976 0 40 JHAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(c2ccccc2F)CC1 6189922 LUEVSJKCDXXTNG-UHFFFAOYSA-N 475.492 3.867 0 40 JHAB O=C1O[C@H]2[C@H](O)C[C@@H]1[C@@H]1[C@H]2N(Cc2ccc(-c3ccccn3)cc2)C(=S)N1CC1CCCCC1 8253802 RBKWRUPXTTUXEH-MRPKTGBJSA-N 477.630 3.775 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CC=C(c2ccccc2)CC1 8694080 SBFWZZVDFSZLFH-UHFFFAOYSA-N 453.608 3.897 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)ccc1F 8725683 YMFHTWWFKCNWEM-GOSISDBHSA-N 456.495 3.505 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1 9095605 GLCVHBJEFQPJNN-QGZVFWFLSA-N 459.502 3.948 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 9141478 KIJJRVHALVRYIV-YOEHRIQHSA-N 491.610 3.686 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)cc1 9205958 XQAOLSCFFNIUAQ-HXUWFJFHSA-N 480.590 3.746 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)NCC(=O)Nc2c(C)cccc2C)s1 9220553 XTIVVRYPYORAQW-UHFFFAOYSA-N 457.581 3.754 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3OC)CC2=O)cc1 9234711 WXSKMRBXCQEYOF-LJQANCHMSA-N 473.529 3.625 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2cccn2C)cc1 9254444 DDERGCJFCFGVLC-DEOSSOPVSA-N 466.607 3.621 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1 9254751 OMKLKZREFGHWRT-UHFFFAOYSA-N 470.616 3.853 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)sc1C 9302362 NKSHMGWKNKQGSW-UHFFFAOYSA-N 485.422 3.856 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccc(-n2cncn2)cc1 9337297 KWBOCVMFHMBPDF-GOSISDBHSA-N 461.547 3.583 0 40 JHAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1 9428188 DUDYTVQSPMWAKH-LLVKDONJSA-N 455.321 3.990 0 40 JHAB CC(C)c1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)s2)cc1 9467859 XRHKOGCTAXHZIB-UHFFFAOYSA-N 494.606 3.835 0 40 JHAB CC(=O)c1sc(-c2ccc(OCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)cc2)nc1C 9503151 ZKYGIOIAYRIAJY-NRFANRHFSA-N 498.626 3.916 0 40 JHAB Cc1nc(-c2cccc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)c2)cs1 9516033 BZBBPNCLYZMWJQ-IBGZPJMESA-N 457.577 3.828 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2ccccc2)c1)c1ccc(-n2cncn2)cc1 9575428 PMLVFPPBHHOILL-RTBURBONSA-N 475.574 3.798 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9668603 BOWQCOLMKVOEMI-UHFFFAOYSA-N 466.559 3.847 0 40 JHAB O=C(c1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 9727762 LPPUXAKCIFDJQA-UHFFFAOYSA-N 472.916 3.994 0 40 JHAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1C 10112304 FMAKMLGUZASQMK-UHFFFAOYSA-N 474.579 3.997 0 40 JHAB CC(=O)c1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)nc1-c1ccccc1 10186960 WNJLARBZVKBYQM-HNNXBMFYSA-N 461.590 3.866 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2cc(C)ccc2OC)c1 10300048 QDBAAOUZSCNXAL-UHFFFAOYSA-N 498.557 3.617 0 40 JHAB O=C(O)Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(Br)cc3)o2)cc1 10475665 SGDDKRGOOLRZLQ-UHFFFAOYSA-N 462.325 3.781 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1 11915082 HFTHGXXLAIGQNI-LJQANCHMSA-N 484.553 3.577 0 40 JHAB COC(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc(C(=O)OC)c1 12508096 LMRBKJGREMDQIC-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1N1CCCCCC1)n2C 12520489 DITRAESHQZCJMD-UHFFFAOYSA-N 483.638 3.775 0 40 JHAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1Br 12583719 JFPDXXFAYHSXDW-UHFFFAOYSA-N 465.119 3.719 0 40 JHAB COc1cc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(Br)cc2C)cc(OC)c1 12598976 AVZATKSWUDLOKT-AWEZNQCLSA-N 464.360 3.672 0 40 JHAB COc1ccc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1OC 12632479 ZGVNTNDTELNJDU-UHFFFAOYSA-N 455.536 3.655 0 40 JHAB Cc1ccc(NC(=O)CNC(=O)c2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCCCCC1 12698463 ZQARTJZUOWEIOB-UHFFFAOYSA-N 495.548 3.530 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 12798526 HSSAMFBFWOALJM-QFIPXVFZSA-N 489.644 3.611 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccc(Cl)c1 12906947 CMKOJUWTDNDCKK-MRXNPFEDSA-N 478.998 3.779 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1 12933635 GHBWIOAIMIPLBF-GOSISDBHSA-N 491.635 3.565 0 40 JHAB O=C(CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1Br 12939655 WFRLPRGXQBGMPW-UHFFFAOYSA-N 478.774 3.710 0 40 JHAB COc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1OC 13504704 OTXTZIMEVDACDP-RUZDIDTESA-N 488.567 3.789 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1 13674208 CUDYDKFOMQUNKY-QHCPKHFHSA-N 480.542 3.767 0 40 JHAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2 14109817 REQNUQJVXVUINT-HSZRJFAPSA-N 458.580 3.760 0 40 JHAB O=C(c1ccco1)N1CCN(CC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)CC1 14129517 FEQDKIKVQPVCSH-UHFFFAOYSA-N 464.591 3.606 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CCC[C@@H](C(=O)N4CCOCC4)C3)ccc21 14333968 BVIWZKHWNYMUSK-WOJBJXKFSA-N 462.594 3.712 0 40 JHAB COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2ccc(C)c(C)c2)C3)c1 14750348 OLNVSYZSZXRLCF-XMMPIXPASA-N 488.632 3.712 0 40 JHAB CCN1CCN(c2ccc(NC(=O)COC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)CC1 14902203 XUUJCAVZWSYVLB-UHFFFAOYSA-N 459.974 3.821 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1 15182106 XQOKGNQQRXAJFU-UHFFFAOYSA-N 477.586 3.656 0 40 JHAB COc1cccc(N2CC(=O)N(c3cccc(OC)c3)[C@@H](c3ccc(OC)c(OC)c3)C2=O)c1 15413681 GHVISAOGAMANBD-VWLOTQADSA-N 462.502 3.842 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 16678289 QUYZBZVRTRVNBJ-UHFFFAOYSA-N 494.057 3.715 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)c1 16680208 LTFFRFUNZTVIJA-UHFFFAOYSA-N 455.605 3.966 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)ccn3n2)cc1 16842686 PKFUWPSELWUEBR-UHFFFAOYSA-N 473.489 3.677 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502060 AEWXBBCFNNIHHG-OYSWMMLKSA-N 466.509 3.580 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 19856303 FGMWOLNWEBUNFI-UHFFFAOYSA-N 456.495 3.755 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1OC 20022852 LVXJTTZQGMMMME-MRXNPFEDSA-N 497.013 3.788 0 40 JHAB CN1CCc2c(sc3nc(SCC(=O)N4CCCCC4)n(-c4ccccc4)c(=O)c23)C1 20357915 PLIYIEVFWOCUTO-UHFFFAOYSA-N 454.621 3.540 0 40 JHAB O=C1/C(=C\c2ccc3c(c2)OCO3)N=C(S)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 20366942 OTBNGGWWXMCTCR-VCHYOVAHSA-N 490.507 3.683 0 40 JHAB O=S(=O)(Cc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20461163 TZCHPZMDQOELKM-UHFFFAOYSA-N 473.363 3.526 0 40 JHAB Cc1oc2cc3oc(=O)c(CC(=O)N4CCN(CCc5ccncc5)CC4)c(C)c3cc2c1C 20649492 LNLLULVCYCPQMU-UHFFFAOYSA-N 459.546 3.789 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 22431568 UJSCVHXSZNIHHO-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccccc4Br)nc13)O2 22571790 AMEBMOTXEICMTD-HNNXBMFYSA-N 463.299 3.605 0 40 JHAB COc1cccc(CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)c1 23126406 HUVSBPRWBNYGRM-UHFFFAOYSA-N 463.563 3.555 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1 23786922 KLLBYTHNVQCODN-UHFFFAOYSA-N 463.534 3.600 0 40 JHAB O=C([C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1)N1CCOCC1 24831692 QRUOIGYTYXIFKO-HSZRJFAPSA-N 469.538 3.639 0 40 JHAB Cc1ccc2c(c1)C(=O)N(CCC(=O)Nc1nc(C)c(Cc3ccc4c(c3)OCO4)s1)C2=O 25126980 AMQXYCRAKAMUKB-UHFFFAOYSA-N 463.515 3.704 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NC(=O)Nc3ccccc3F)C2=O)cc1C 25638068 DGXCSHKBQQIEQX-SANMLTNESA-N 474.492 3.586 0 40 JHAB CNC(=O)c1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 31527135 IYLFCOMPXPVXKL-DEOSSOPVSA-N 459.546 3.542 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccc(OC)c(OC)c1 32604183 DCGPMIVWZNPTMR-UHFFFAOYSA-N 470.551 3.874 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32640039 NHMMRUMEEVFEQN-RTBURBONSA-N 464.012 3.616 0 40 JHAB O=C(OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2ccco2)C1 32901739 QBXLNVHYYHSEFL-KRWDZBQOSA-N 475.476 3.713 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 33445476 VJTZDQSHQSIUNZ-UHFFFAOYSA-N 451.957 3.731 0 40 JHAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccccc1 40396492 QBODDGFENUYKEN-UHFFFAOYSA-N 459.893 3.895 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1F 41077432 CZQGITYOLIPRSK-UHFFFAOYSA-N 484.582 3.677 0 40 JHAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)c4ccccc4C(F)(F)F)nc3s2)cc1 41078147 DIDLXEPWPGZFRU-UHFFFAOYSA-N 460.437 3.775 0 40 JHAB COC(=O)c1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)cc1 41086229 CYDOCEWKWYMNIW-UHFFFAOYSA-N 482.547 3.577 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C(F)(F)F)cc1 44974238 PTINGVWLLATYPS-KRWDZBQOSA-N 485.462 3.635 0 40 JHAB COc1ccc([C@H](NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1 57292146 FZNXKZSZWVCQKL-AREMUKBSSA-N 479.602 3.797 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 57316576 FPGBFMXQQVBQBF-UHFFFAOYSA-N 484.622 3.525 0 40 JHAB NC(=O)C1(N2CCCCC2)CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 57427771 RIGJCUVTUDIOKI-UHFFFAOYSA-N 475.593 3.621 0 40 JHAB COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1cc(OC)c(OC)c(OC)c1 59502339 GJJPLURUPQSHPC-UHFFFAOYSA-N 476.485 3.622 0 40 JHAB Cc1ccc([C@H](C)NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197327 QWLTUMCFUKPJGO-HNNXBMFYSA-N 466.339 3.506 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1OC 67208059 SOOWRHGBXYAYNJ-UHFFFAOYSA-N 491.523 3.710 0 40 JHAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2CO)cc1)c1cc(F)cc(F)c1 72321111 ZXEAEXUVRDCSDC-ISKFKSNPSA-N 452.457 3.678 0 40 JHAB biogenic,in-vitro Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1 95352940 IGYACYFMSIUUPZ-UHFFFAOYSA-N 474.399 3.618 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N(Cc2ccco2)C2=CCCCC2)CC1 95956104 AXNOKOBWJVOWQS-UHFFFAOYSA-N 464.610 3.939 0 40 JHAB Oc1nnc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@H]2c1ccccc1Cl 112000256 PFKPHDTUHJQQIX-INIZCTEOSA-N 456.691 3.946 0 40 JHAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1 138879385 CTQFRQMRBQAZTD-UHFFFAOYSA-N 491.338 3.753 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 139107054 HJUZQLHISSYCKG-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 222661890 DMDQEAMHGVERNS-SFHVURJKSA-N 482.558 3.539 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222726425 GLVHQORABFQCBH-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223227612 MGPVRXVPECPXIV-IBGZPJMESA-N 494.057 3.603 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccccc2)cc1 223719924 HEUGDAHYPGYFTE-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223800926 IRBXBICXABZKIJ-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224126158 DFDZMWXOPPQBMS-XMMPIXPASA-N 485.650 3.627 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224468003 HHBRASXZFZTSNS-FUHIMQAGSA-N 494.419 3.578 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224549292 IQOVWHYECMXWKV-XMMPIXPASA-N 487.666 3.667 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCC2)c1 224594505 XWABLHLRVATQAX-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB COc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl 224611516 ZRBYBQGUFJFDBK-UHFFFAOYSA-N 494.057 3.807 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 224658040 IXHKYWWESNOOKO-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224718908 TYNYSVRZZDGNPN-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1cc(Cl)ccc1Cl 224769477 RHWYFNDNMAJRGD-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1)c1cccc(Cl)c1 224791864 BTRBHMWRHZMRCK-UHFFFAOYSA-N 464.031 3.798 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)Cc1ccccc1Cl 224806091 PLVPYIYYVRRFGA-UHFFFAOYSA-N 461.436 3.805 0 40 JHAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225542714 PLDOUVNDKPPRAU-MRXNPFEDSA-N 492.960 3.588 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260860704 RFCMKTIUENENFW-XMMPIXPASA-N 487.666 3.657 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 261050262 ZYRBLZKNCOAHQE-YADHBBJMSA-N 487.666 3.873 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408660108 KVDNNICRDDFWEJ-DYJHZFTCSA-N 458.514 3.746 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 408675941 MDQCGFUXZKIZLD-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1OC 408700493 GWLJWPUQTHSOKG-GOSISDBHSA-N 476.595 3.875 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C1=O 409238031 YSGKARAMNQCXIR-RQZCQDPDSA-N 488.338 3.696 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1)c1ccccc1 409245779 YZYBFSVHCWLXER-SFHVURJKSA-N 466.559 3.704 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCCc1ccccc1 409364132 WBSDZALRUVAZLE-UHFFFAOYSA-N 450.988 3.689 0 40 JHAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccccc21 575443393 VZOUWNAEGFEWPW-LJQANCHMSA-N 464.522 3.584 0 40 JHAB O=C(Nc1n[nH]c(-c2ccccc2F)n1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 590404943 TYKPHSUFEHQRNV-UHFFFAOYSA-N 483.569 3.529 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCC1)c1ccccc1CS(=O)(=O)c1ccccc1 595241243 MTSKSBNDVPOGRQ-RUZDIDTESA-N 476.598 3.624 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)cc1 643571117 XWMQUJWYQLYTOJ-NRFANRHFSA-N 471.985 3.522 0 40 JHAB COc1ccc(Cl)cc1-c1ccc(CC2(C(=O)NC3CCN(C)CC3)CCOCC2)cn1 2037845964 OSPPCRXLFXNYIN-UHFFFAOYSA-N 458.002 3.960 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)c1 2037931688 SJVXFQLWZJLJBV-MHZLTWQESA-N 483.584 3.696 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325249 UIMCZXPKDKNOBT-MRXNPFEDSA-N 483.359 3.890 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cccc(Cl)c5)CC4)nc32)c1 1352210 XNHHJRHORSWKJB-UHFFFAOYSA-N 476.968 3.853 0 40 JHAB Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)c(C)c3cc2c1C 2158172 FCEWBUHSEPWHAK-NRFANRHFSA-N 463.486 3.915 0 40 JHAB biogenic O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 2198691 ZYRYHTXIVKAUHW-UHFFFAOYSA-N 460.287 3.944 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)sc(C)c1C 2656547 OKHVSCYSWPMKPF-UHFFFAOYSA-N 475.592 3.629 0 40 JHAB CN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1ccccc1 3283809 KIRTYVJPWSCGMV-UHFFFAOYSA-N 472.950 3.985 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3ccc(OC)cc3)cc2)cc1 6268108 JDXXOIXCLYFDPM-UHFFFAOYSA-N 484.530 3.690 0 40 JHAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 6443488 SHFGPKWYEVHNHU-UHFFFAOYSA-N 467.595 3.578 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 6462201 LEECNKVBZXOGGB-FQEVSTJZSA-N 495.605 3.531 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 8586353 VNOPZJDLFPFULN-QHCPKHFHSA-N 468.602 3.610 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2c(C)noc2C)cc1OC 9127821 HATJBXABWNDNCL-QGZVFWFLSA-N 469.519 3.905 0 40 JHAB Cc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)n2)cc1 9227121 QWFHIGZAFZMKMX-UHFFFAOYSA-N 490.585 3.915 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 9234604 YTPLEROFIDMLSH-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1OC 9382456 KNXCDJKYZAHVLV-IBGZPJMESA-N 469.519 3.660 0 40 JHAB CCOC(=O)c1sc(NC(=O)CN2C(=O)CCSc3ccccc32)c(C(=O)OCC)c1C 9414475 FLDZSMLXMWGMES-UHFFFAOYSA-N 476.576 3.877 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1 9468265 HSAYIWXNHBVDOC-YLJYHZDGSA-N 492.041 3.596 0 40 JHAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1nnc(C(F)(F)F)n1C 9509692 LLEPWNXLKYTZEX-ZDUSSCGKSA-N 457.522 3.809 0 40 JHAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1 9518972 LDZWMUVBYZHEAB-UFUQCMIWSA-N 471.561 3.797 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(OC)cc2)n1CCc1ccccc1 9545839 UMHBTDJSYSWYMN-INIZCTEOSA-N 453.568 3.523 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1ccccc1OCc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 9612836 GZDRDBSKVNYCAI-PKOBYXMFSA-N 494.009 3.890 0 40 JHAB CC1=NN(Cc2ccc(C)cc2)c2nc3c(c(=O)n(Cc4ccc(C)cc4)c(=O)n3C)n2[C@H]1C 9707523 JKWDIBPHWXYCBN-IBGZPJMESA-N 456.550 3.519 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 9715922 RAMKKKLTZSUTCQ-UHFFFAOYSA-N 451.571 3.784 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 9781899 QTRARMYWIVTFMQ-UHFFFAOYSA-N 469.607 3.742 0 40 JHAB Cc1cccc(CCNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1 9831370 BGIADKRBWZOJMT-UHFFFAOYSA-N 479.584 3.887 0 40 JHAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C1=O 9876940 XHQKSLDBLAYXAY-AREMUKBSSA-N 463.484 3.961 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)nnc12 10051958 QGAQGKPRKFXKLU-UHFFFAOYSA-N 497.577 3.601 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(Cl)cc2)cc1 10278228 JCVIAVNLEOEWAQ-UHFFFAOYSA-N 480.030 3.536 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCOc1ccc2ccccc2c1 10993445 DWKVJLARVMBVHD-NRFANRHFSA-N 476.595 3.574 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)c2cncc(Br)c2)cc1 11027890 XETMOIDISVPKNR-UHFFFAOYSA-N 482.334 3.878 0 40 JHAB Cc1cc(NC(=O)Cc2cccc3ccccc23)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444294 OJCZUQAJBVWZLM-UHFFFAOYSA-N 475.512 3.937 0 40 JHAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CCc3nc(-c4ccsc4)no3)n2)cc1 12548440 GFYVKXUBKZHCPJ-UHFFFAOYSA-N 475.577 3.864 0 40 JHAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 12555481 CYOYAGKTOXMTKT-UHFFFAOYSA-N 474.586 3.949 0 40 JHAB O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12581787 KSEDEPGQWPHSMS-UHFFFAOYSA-N 486.420 3.737 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)c(C)c1 12701368 YNLODDXEGWVSSQ-SFHVURJKSA-N 464.545 3.577 0 40 JHAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC[C@@H](c1ccccc1Cl)N(C)C 12780231 RNUIUUBQWNJVBB-TYOAQRMGSA-N 464.031 3.674 0 40 JHAB CCOc1ccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 12783109 LFCDNNXIHCDZOL-VMPITWQZSA-N 478.954 3.904 0 40 JHAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c1 12930501 DJWUZGKDZXJNLL-RCZVLFRGSA-N 496.633 3.680 0 40 JHAB Cc1ccc(NC(=O)N(CCN2CCCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 13511813 DIDYXPVIZLLBGA-UHFFFAOYSA-N 462.550 3.738 0 40 JHAB CCC[C@@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)NC(C)C 13608807 NMWNPJUBQYMMRI-LJQANCHMSA-N 484.593 3.574 0 40 JHAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(NC(=O)C(C)C)c4)s3)CC2=O)cc1 13944514 GPSNKUUWTPSPCM-INIZCTEOSA-N 479.562 3.914 0 40 JHAB Cc1nn(CC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 14198308 FOEHLQIWPNISCQ-UHFFFAOYSA-N 476.602 3.567 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N(C)CC(=O)NCc1ccco1 14237943 YVMHBAXHDPKIDM-UHFFFAOYSA-N 458.518 3.588 0 40 JHAB COc1ccc(-c2csc(NC(=S)NC(=O)c3c(OC)cccc3OC)n2)cc1OC 14269649 MICQEFCDRJGBFO-UHFFFAOYSA-N 459.549 3.971 0 40 JHAB COc1ccc(Br)c(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c1 14572115 XATBHJNAIXDAIX-OAHLLOKOSA-N 472.339 3.516 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1 14674922 JOADBICANYFKQK-UHFFFAOYSA-N 493.963 3.751 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 17742993 VMEIVQTVBURJPC-UHFFFAOYSA-N 486.544 3.551 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(C)cc4)CC3)C2=O)cc1OC 19911671 LUOAIYPVUYUBNO-PXLXIMEGSA-N 453.564 3.828 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 20017286 LNNBBUIINQFJRA-UHFFFAOYSA-N 454.951 3.595 0 40 JHAB COc1ccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20493948 SIBMBSPHHWCTPH-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COC[C@@H](C)Nc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 21171510 MRTCZUJBYQHGBC-MRXNPFEDSA-N 480.633 3.872 0 40 JHAB COc1ccc(-c2csc3nc(C)nc(N4CCC[C@@H](C(=O)N5CCOCC5)C4)c23)cc1OC 22138494 YFSAPMZJYGZUOU-GOSISDBHSA-N 482.606 3.759 0 40 JHAB CCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(S(=O)(=O)CC)c3)nc12 22998237 WWIMVMSQDYMLQT-UHFFFAOYSA-N 487.647 3.631 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 23079681 VKVHCLCNOPGPBJ-MRXNPFEDSA-N 477.594 3.542 0 40 JHAB Cc1ccc(OCCN(C)C(=O)C2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)cc1 23446087 LNKQISOWJGQHKU-UHFFFAOYSA-N 481.618 3.790 0 40 JHAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 24943995 YZOMSMITUJJXDY-UHFFFAOYSA-N 482.540 3.890 0 40 JHAB COc1cc(OC)cc([C@@H](NC(=O)Cc2nc(-c3cccs3)oc2C)c2nccn2C)c1 29132164 SALRODZJNMSOFE-OAQYLSRUSA-N 452.536 3.911 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3cccnc3-n3ccnc3)cc2)c1C(F)(F)F 30600240 CSMOLZODYDOPCJ-UHFFFAOYSA-N 484.438 3.579 0 40 JHAB Cc1ccc(N(Cc2ccccc2)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 32731097 MDZDPWNCHNKHDP-UHFFFAOYSA-N 470.616 3.853 0 40 JHAB O=C(Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)NCc1cccs1 35456595 DTNOQCFHJIDRFO-UHFFFAOYSA-N 488.588 3.986 0 40 JHAB C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1)c1ccccc1 35485285 KQYNNEFXSOOTEY-DOYMOWJKSA-N 466.585 3.787 0 40 JHAB biogenic Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 36378973 PWSOXIPOPZJEMQ-UHFFFAOYSA-N 485.584 3.696 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 36614584 YIORWONDJNPYQT-UHFFFAOYSA-N 468.406 3.627 0 40 JHAB Cc1ccnc(NC(=O)C2CCN(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)CC2)c1 40150284 BMDQZQSWNOZTIG-UHFFFAOYSA-N 478.574 3.682 0 40 JHAB CC(=O)Nc1ccc2c(COC(=O)C3CCN(C(=O)c4ccccc4C)CC3)cc(=O)oc2c1 57704266 XWBFHEJKAQNFAJ-UHFFFAOYSA-N 462.502 3.655 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(c5ncccn5)CC4)cc3)cc2c1 57712587 LACHTQMNKUXDAT-UHFFFAOYSA-N 456.550 3.656 0 40 JHAB C[C@H](NC(=O)C(=O)NCC1CCN(Cc2ccc(Br)cc2)CC1)c1ccccc1 59488275 HKECJIDXESRMNC-KRWDZBQOSA-N 458.400 3.655 0 40 JHAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 64791346 MXJOMFZQNIEKBW-UHFFFAOYSA-N 484.512 3.625 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)cc3F)Oc3ccccc32)cc1 64986309 KOYDNTGMQAHYIO-NRFANRHFSA-N 460.458 3.568 0 40 JHAB COc1cccc(OC)c1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 95863091 SEQJYVOAXLVBDF-XMMPIXPASA-N 462.590 3.851 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 100323678 ZPBCZWFQBKGIHE-IMBSWCNGSA-N 488.971 3.940 0 40 JHAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101240271 TVBOVCNRTANOIX-SDHSZQHLSA-N 490.512 3.772 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCOc3ccccc32)CC1 222582876 RIYAJSSFEMSOEC-UHFFFAOYSA-N 464.971 3.565 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222727598 GHWGKCOQACWUCE-KSSFIOAISA-N 482.986 3.542 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222847283 XUQLFSDAUFDOSG-UHFFFAOYSA-N 489.041 3.983 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223241822 VUTTWTBUOFDRGN-OAQYLSRUSA-N 491.629 3.622 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 223488664 JJSHSFIKBOYSLP-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223737294 YSQZNIVHEFYNMX-YADHBBJMSA-N 465.531 3.966 0 40 JHAB CC[C@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223882160 CCNMUDIWBQGKPK-NRFANRHFSA-N 480.652 3.521 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224215525 XDLYZZWPIQZCOI-QHCPKHFHSA-N 487.666 3.828 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224281876 LBBAIMDZCDSJCG-QFIPXVFZSA-N 494.057 3.666 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224632240 WJUFFMSWDCRQBJ-RUZDIDTESA-N 499.677 3.524 0 40 JHAB COc1ccc(C(=O)N2CCc3ccccc3C2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224762533 JUTPDXNYXBPNFF-UHFFFAOYSA-N 468.550 3.999 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1 224841064 HSTYBLUTCQPVMJ-IBGZPJMESA-N 474.623 3.556 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)C2)cc1 225528731 DSOCMGLJWHBZDK-GOSISDBHSA-N 488.997 3.758 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225868323 KUNUNPUWWMATSO-LJQANCHMSA-N 450.988 3.829 0 40 JHAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229680699 STTYUPQSVOGDFK-YRPNKDGESA-N 480.362 3.943 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC2(CC1)C[C@H](Oc1ccc(F)cc1)CO2 257249165 JHCDZRSOUCIIRM-QHCPKHFHSA-N 454.542 3.501 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C2(Cc3ccc(F)cc3)CCN(C)CC2)CCN1C(C)=O 257294567 QUSHAHZXGWZWPU-DEOSSOPVSA-N 467.585 3.521 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)sc2c1CCC2 408616374 YERGHJHXOPJEIG-UHFFFAOYSA-N 464.609 3.942 0 40 JHAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408665172 OMAQMDSQISFATN-WTNSVLODSA-N 472.541 3.797 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1 408669789 RZOQWXZJYNASCF-OFAXGOBFSA-N 458.514 3.663 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 409061423 XAQSTAZACKSJEJ-UHFFFAOYSA-N 472.538 3.981 0 40 JHAB O=C(CN1C(=O)N/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O)Nc1ccccc1F 409201348 LROKEHVLQXHXPR-XDHOZWIPSA-N 483.297 3.910 0 40 JHAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)NCc1ccco1 409337885 YRVHSWVOAZFMKS-ISZNXKAUSA-N 465.556 3.609 0 40 JHAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1ccc(C)cc1 409376865 DOTKVSWHNIOWBK-KRWDZBQOSA-N 457.328 3.911 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2ccc(O)c(C(C)=O)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524731887 NWRWKOVAPYIWNK-GOSISDBHSA-N 497.500 3.749 0 40 JHAB biogenic C[C@@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 604383338 XDOCXHXKIFNFKX-SONWIMMPSA-N 486.540 3.650 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CN(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 2400229 MJEJINJPAOCTGI-UHFFFAOYSA-N 476.514 3.540 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccc(OC)cc1 3304415 RXYSEZXTJSRXFJ-QGZVFWFLSA-N 492.605 3.891 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnnn1-c1ccccc1)CC2 3387300 CTAFPXZYZFRMQL-RUZDIDTESA-N 487.585 3.946 0 40 JHAB COc1cccc(-c2nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n2-c2ccc(Cl)cc2)c1 3427829 SOVRZESJVNOSFS-QGZVFWFLSA-N 459.959 3.908 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(Br)cc2Br)cc1 3515567 HFBJXBOVZQWUOZ-UHFFFAOYSA-N 470.161 3.996 0 40 JHAB NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCCCC2 4177365 UADPQVXQLSJPNC-UHFFFAOYSA-N 475.636 3.933 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 6260216 LJGJPHMDHUMWHN-GOSISDBHSA-N 490.585 3.776 0 40 JHAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1 8430500 USVAPURFSWBTET-UHFFFAOYSA-N 498.601 3.805 0 40 JHAB CC(C)COC(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H](C(=O)OCC(C)C)C(=O)C[C@]1(C)O 8438606 REAVNVMUGROIJN-AWWSKVOZSA-N 483.399 3.887 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 8669739 WRZYDDDQJYPSQQ-INIZCTEOSA-N 487.512 3.745 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1 8686670 LHVXRZLZCGJDFM-UHFFFAOYSA-N 491.429 3.679 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc2ccccc2cc1O 8687397 XAHAKUIPTGVZLG-UHFFFAOYSA-N 494.544 3.975 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 8696104 NEUHJZOJBKOEEV-SFHVURJKSA-N 478.014 3.861 0 40 JHAB O=C(COC(=O)COc1ccccc1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9125280 BDPGFIYZWRYFGY-UHFFFAOYSA-N 494.569 3.699 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2CC)C1 9125457 FVALMAIQPXWVKV-HXUWFJFHSA-N 499.633 3.814 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9126067 ISSODCOMRTVUPS-UHFFFAOYSA-N 462.458 3.896 0 40 JHAB CCOc1ccc(Oc2ccc(NC(=O)CCNC3=NS(=O)(=O)c4ccccc43)cc2)cc1 9459869 WLFKEXFTUFCNLX-UHFFFAOYSA-N 465.531 3.945 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC 9586330 HYMYLTVTCMBKND-UHFFFAOYSA-N 482.558 3.930 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)NCc1ccc2c(c1)OCO2 9729607 RCKFIGUVGPMXRH-SFHVURJKSA-N 486.981 3.915 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9767730 MFJXMPFYGDSLSN-UHFFFAOYSA-N 485.635 3.790 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NC2CC2)cc1 9883945 WMZYDBQMGLGURP-UHFFFAOYSA-N 479.558 3.665 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)cc1 9938720 GLBRHKRDDSGNMF-UHFFFAOYSA-N 465.303 3.806 0 40 JHAB CCCn1c(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)nc2ccccc21 10652907 UTVYUHSKNCJMNL-UHFFFAOYSA-N 492.557 3.906 0 40 JHAB Cc1ccc2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)cc(=O)oc2c1 11409744 BEEBTXHQQIXNNU-UHFFFAOYSA-N 459.495 3.772 0 40 JHAB Cc1nn(C(=O)CCCn2nc(C)c(I)c2C)c(C)c1Br 12372153 XSLJWBNEPXAARF-UHFFFAOYSA-N 465.133 3.801 0 40 JHAB COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3c[nH]c4ccccc34)nc2c1 12415189 QPUYGLOEOCCDNB-UHFFFAOYSA-N 492.601 3.885 0 40 JHAB Cn1c(=O)c2c(-c3cccc(Br)c3)n3c(c2n(C)c1=O)[C@@H](c1ccc(F)cc1)OCC3 12427967 DMVWVQQXOMJUFP-OAQYLSRUSA-N 484.325 3.727 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 12497653 CMJKOGCJVKPULE-NBCVKUGOSA-N 464.562 3.946 0 40 JHAB Cc1nc2cc(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc2n1-c1ccccc1 12507086 YTYMHDPIWWJSDC-AREMUKBSSA-N 482.540 3.601 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12508522 GHHLFANCWNGGOJ-HXUWFJFHSA-N 468.560 3.847 0 40 JHAB CC(C)[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2[nH]1 12547550 FVYBLCGFUMFKMR-LJQANCHMSA-N 486.502 3.749 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCCc1cn2ccccc2n1 12668906 OILIFKPZYSDFIE-UHFFFAOYSA-N 455.440 3.697 0 40 JHAB Cc1ccc2c(C)c(CCC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c(=O)oc2c1 12742585 UENSIWZXVRAJIP-HSZRJFAPSA-N 452.526 3.671 0 40 JHAB C[C@@H](C(=O)N[C@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12865769 HSXYNNCNVKVASQ-PQXCKQOFSA-N 456.546 3.786 0 40 JHAB biogenic CCOc1cc2c(cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)O[C@H](C)C2 13000198 JVVGOXKNOLPKLF-HZPDHXFCSA-N 462.543 3.587 0 40 JHAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13114217 QFDBEFRVBNCFQU-UHFFFAOYSA-N 465.506 3.781 0 40 JHAB O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 13610040 XDVMHAMJAIXNAK-UHFFFAOYSA-N 475.614 3.786 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc3)CC2=O)cc1 13857097 ACSUSBRSRKQLKL-PFEJRHLYSA-N 488.540 3.579 0 40 JHAB COc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1NS(=O)(=O)c1ccc(F)cc1 15252143 JYVVVIYZMZYMGN-UHFFFAOYSA-N 457.508 3.997 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1C 19856392 NFXMBKZGIQVGKJ-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCc2ccccc21 20038186 LPFYAYFFKWEYIP-UHFFFAOYSA-N 463.397 3.580 0 40 JHAB CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)ccc12 20573710 XOYJNIWANMLYMC-UHFFFAOYSA-N 450.535 3.904 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)c2cccs2)c(C)n1[C@@H]1CCS(=O)(=O)C1 21480447 HGSCEUYSWBLURR-QGZVFWFLSA-N 485.583 3.797 0 40 JHAB C[C@H](OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21 22104612 LHKKOQAFMWMHIP-BALBBAFXSA-N 453.583 3.556 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N[C@H](C)c1cccc(Br)c1 22253144 AMTIFGPFBJGILK-CYBMUJFWSA-N 485.400 3.743 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1 24049283 SDXJFUWVKVBKRM-GOSISDBHSA-N 485.606 3.640 0 40 JHAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)NC12CC3CC(CC(C3)C1)C2 25396342 MVHZGSDLFOVLKT-UHFFFAOYSA-N 457.530 3.628 0 40 JHAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 27792839 NFJRZHZMXWPHQX-UHFFFAOYSA-N 453.458 3.965 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640292 DGKNVNDZHPUZGM-RTWAWAEBSA-N 457.621 3.634 0 40 JHAB COc1cc(CN(C)C(=O)c2ccccc2NS(C)(=O)=O)ccc1OCc1ccccc1 32731518 OCUVDFUNIVONIZ-UHFFFAOYSA-N 454.548 3.918 0 40 JHAB COC(=O)c1ccc(OC[C@H](O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 32854194 QXIHUGVSXGSZRQ-LBPRGKRZSA-N 461.849 3.720 0 40 JHAB O=C(Nc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 32927728 KZSBKKPJXYUIGJ-UHFFFAOYSA-N 461.437 3.699 0 40 JHAB COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(C(=O)C3CCCCC3)CC2)cc1 35314839 BXCKWYLGVQBHQB-HSZRJFAPSA-N 452.603 3.611 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(N3CCO[C@H](C)C3)CC2)cc1 40135647 QRDRTQHXHFFKMZ-HXUWFJFHSA-N 460.578 3.873 0 40 JHAB Cc1cc(C)cc(OCC(=O)NCc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)c1 41077183 LOIAZMUNGZNZAS-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1ccc(Cl)cc1Cl 44904808 NFNNARVJWYKFMZ-UHFFFAOYSA-N 479.407 3.728 0 40 JHAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57642949 GQPXEKFVOIJECB-HSZRJFAPSA-N 458.566 3.513 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 64985408 NTVZSAJONXWTQK-NRFANRHFSA-N 486.933 3.722 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3n(-c4ccc(C)cc4)c(=O)c4ccccc4n23)cc1 89642626 UMNLRTPVWHBRQN-UHFFFAOYSA-N 485.569 3.759 0 40 JHAB CC[C@@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCOCC1 100150397 TWWVNHQBPPSVEJ-YGOYIFOWSA-N 484.346 3.590 0 40 JHAB O=C1NC(=O)/C(=C\c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)N1 111506810 WHJVDPOEKIYJJO-VGOFMYFVSA-N 496.111 3.669 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223816723 WKSXXNLJODEQJE-GOSISDBHSA-N 492.041 3.582 0 40 JHAB CCc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224015741 AJNLYMUSBPOUSG-AWEZNQCLSA-N 459.395 3.906 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 224543422 OSNHWXPQWBWIRO-FQEVSTJZSA-N 463.372 3.780 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224663334 OOMRVDHOOHXTPN-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1 224908614 JAIJTZJIMWIKSS-GOSISDBHSA-N 490.632 3.944 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225210371 ZHQYILKHTZIEDM-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 225612557 KLXIQDWUOVLGNU-UHFFFAOYSA-N 491.053 3.746 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225707525 JOLSDZDIINFBJW-OAQYLSRUSA-N 494.057 3.746 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)s2)cc1 225879121 PGYNLOSXLFZFGD-UHFFFAOYSA-N 458.565 3.559 0 40 JHAB CS(=O)(=O)N[C@@H](CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1 225944332 BOSPVKHJIUYSPS-FQEVSTJZSA-N 478.977 3.626 0 40 JHAB COc1ccc(C)cc1CC(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257253836 KAKZELVPUJTYDK-MUUNZHRXSA-N 498.595 3.622 0 40 JHAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)CCN2C(=O)CCCC2=O)n1 257286731 PMTWNUGOBDGXNG-HXUWFJFHSA-N 484.000 3.846 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1 408547261 XWGRIDZEYIKNDQ-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 408592784 OPYVKFWKZHOXKY-UHFFFAOYSA-N 488.537 3.994 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1 408642342 OCNCBGPDWUSQEN-STZQEDGTSA-N 458.514 3.718 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654381 GLADTQMTHDBJOR-OHUKFJGISA-N 498.885 3.672 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 408661233 MGRSHOIJHIDFDL-CYELZPNWSA-N 492.959 3.549 0 40 JHAB CCOc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(=O)(=O)N1CCCC1 408698664 RAQJLBRCGFFRQH-UHFFFAOYSA-N 492.041 3.794 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 409130362 HNSPNLDXWAVBFX-LBPRGKRZSA-N 470.831 3.902 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)[C@@H](C)Oc3ccc(CC)cc3)n2C)cc1 409151016 FNMQOLFPJYWZGS-QGZVFWFLSA-N 481.622 3.754 0 40 JHAB COC(=O)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409251855 QOTZYGBHEFZWAV-UHFFFAOYSA-N 466.559 3.566 0 40 JHAB COCCN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409340977 CTVLZZCLBJNNGQ-UUYOSTAYSA-N 493.541 4.000 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1 409411098 BZSXVCBXPFBTOJ-UHFFFAOYSA-N 478.998 3.645 0 40 JHAB N[C@H](Cc1ccc(F)cc1)C(=O)NCC1CCC(c2ccnc(Nc3ccc(F)cn3)n2)CC1 585169390 UHIRIUKMOYALPO-WIXQSORDSA-N 466.536 3.853 0 40 JHAB Cc1cc(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCCC4)cc3)CC[C@@H]2O)cc(C)c1Cl 585281683 OXNXKWSFQCJJMF-BDYUSTAISA-N 489.056 3.808 0 40 JHAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 831029 VKMRIXLRGPESPU-UHFFFAOYSA-N 466.584 3.688 0 40 JHAB in-vitro O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 905999 CDKGVKZNCHVDEW-GJZUVCINSA-N 493.583 3.768 0 40 JHAB O=C(c1ccc(F)cc1F)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334645 GAIRINJNOUTBCF-AWEZNQCLSA-N 484.894 3.514 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1C1CCCCC1)OCCO3 1373794 ZLPMONBSINEUSH-UHFFFAOYSA-N 476.537 3.586 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(S(=O)(=O)c2ccc(C(C)C)cc2)cc1 2637832 JIQUOEAORNVJGJ-UHFFFAOYSA-N 488.587 3.735 0 40 JHAB CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 2972077 BSJSOTDXJURPCN-UHFFFAOYSA-N 453.564 3.914 0 40 JHAB CC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 3254645 FKZYRTJKEGPTBB-UHFFFAOYSA-N 464.971 3.723 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](Sc2n[nH]c(N)n2)c2ccccc2)sc2c1CCCC2 3316541 AZDOYJBDGXMYGW-INIZCTEOSA-N 457.581 3.976 0 40 JHAB C[C@@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)NCc1ccc2c(c1)OCO2 3516401 KKQNCFMDFKBNCH-MRXNPFEDSA-N 499.552 3.559 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3 8582735 CMRUEJARHUJPGR-VWLOTQADSA-N 484.560 3.943 0 40 JHAB aggregator CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)cc(C)c2)cn3CC)CC1 8596416 CMBDLNKLNVGCBE-UHFFFAOYSA-N 471.598 3.752 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1CCc1ccccc1 8718158 DAYYXCCFJLTYIA-HYBUGGRVSA-N 464.591 3.669 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccc(C)cc3)cs2)cc1 8850480 KEVFSPVOMXURGY-UHFFFAOYSA-N 468.604 4.000 0 40 JHAB Cc1c(O[C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)ccc2c3c(c(=O)oc12)CCCC3 8877469 LTDGKTSOPNVHFF-OTWHNJEPSA-N 474.557 3.555 0 40 JHAB biogenic CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c1C 9129452 BXLUYGOOIYZBDL-NRFANRHFSA-N 466.321 3.765 0 40 JHAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccc(C)cc2)cc1Cl 9210058 BFVOJDHMYPRDEI-UHFFFAOYSA-N 477.952 3.762 0 40 JHAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3sccc3C(N)=O)[nH]c(=O)c12 9255372 LUQJYFQQAGFGKC-VIFPVBQESA-N 450.611 3.773 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc([C@@H](C)NC(=O)c4ccccc4)n3C)sc2c1 9328691 UKMVRLZKXHMIKJ-CYBMUJFWSA-N 482.591 3.655 0 40 JHAB Cc1nc(-c2ccc(CCNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)cs1 9417194 LAUPSDBYRHIPQZ-UHFFFAOYSA-N 475.661 3.940 0 40 JHAB COc1ccc2c(CCNC(=O)CSc3nnnn3-c3ccc4ccccc4c3)c[nH]c2c1 9429806 NAECEYDGEBXFGO-UHFFFAOYSA-N 458.547 3.756 0 40 JHAB O=c1[nH]c(CSc2nnc([C@H]3CCS(=O)(=O)C3)o2)nc2scc(-c3ccccc3Cl)c12 9446203 PAMXDYBMCHCIFK-JTQLQIEISA-N 495.007 3.882 0 40 JHAB COCCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2ccccc2c1=O 9465473 LANBNJRIMVUEGL-GOSISDBHSA-N 455.580 3.615 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1 9493540 PIUYLGVZZGPHTC-UHFFFAOYSA-N 478.530 3.618 0 40 JHAB CCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 9556411 TWLMXCNNSSILAH-FQEVSTJZSA-N 461.580 3.712 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9614738 HOXFYXNJZXAZSB-NRFANRHFSA-N 459.521 3.785 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(Br)cc2)c2ccco2)cc1 9740497 AKUARWKSAJZEFR-LJQANCHMSA-N 484.393 3.844 0 40 JHAB CSc1ccccc1NC(=O)CSc1nnc(-c2nonc2NC(C)=O)n1-c1ccccc1 9878591 HHSMPYFQEKHSQD-UHFFFAOYSA-N 481.563 3.728 0 40 JHAB Cc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)n2)cc1 9885587 OFTFMPRWEFMYNY-UHFFFAOYSA-N 490.585 3.664 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1 10012527 FFPWUTVOHNIASZ-UHFFFAOYSA-N 479.577 3.913 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 10444783 UVGWHHZCSFHWET-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1N1CCCC1=O 11446326 OQDKOBKSJONZIQ-UHFFFAOYSA-N 491.997 3.515 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 11586568 HYOKYGBVHBWUJD-UHFFFAOYSA-N 469.948 3.806 0 40 JHAB COc1cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(O)n2)cc(OC)c1OC 11854382 OAXIHYFOWAECBN-UHFFFAOYSA-N 467.507 3.683 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478126 RFTMGHUHMQJRFQ-OAQYLSRUSA-N 480.500 3.663 0 40 JHAB CS(=O)(=O)c1ccc(C(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)cc1 12634050 JIRAKSQFVGHGMQ-UHFFFAOYSA-N 477.011 3.899 0 40 JHAB C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O 12799237 QYGCRTRHBWZUST-HSZRJFAPSA-N 481.424 3.833 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(Br)cc3)c12 12807533 SDQAZGJLMZIPPG-INIZCTEOSA-N 489.395 3.992 0 40 JHAB O=C(Nc1cc(F)ccc1F)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 12822565 FNDDLXMICNBQRH-KRWDZBQOSA-N 459.312 3.909 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCc1ccccc1 12888291 OZIFLWWWHOHAHU-OHBSULSQSA-N 479.646 3.925 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N[C@@H](C)c2ccc(F)cc2F)ccc1C 12991989 DHASESVIYQUTAL-JKSUJKDBSA-N 453.555 3.982 0 40 JHAB C[C@H]1c2ccsc2CCN1C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 13005940 ZBNGBWGIAFSXTA-LBPRGKRZSA-N 450.490 3.567 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)cc1S(=O)(=O)N1CCCCC1 13149669 KDAQEMFUTFMTPP-UHFFFAOYSA-N 482.505 3.567 0 40 JHAB Cc1c(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13624706 OPKCEXWIHDGVGQ-QGZVFWFLSA-N 483.517 3.842 0 40 JHAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1)S(C)(=O)=O 13681349 SVUAZGNOMQCGDG-UHFFFAOYSA-N 473.576 3.526 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccccc21 13683426 LWUSJONZJGZZPZ-XMMPIXPASA-N 450.560 3.833 0 40 JHAB Cc1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)c2)cs1 14157771 ZIEBKZNNVPJCHG-LJQANCHMSA-N 457.577 3.828 0 40 JHAB CCOC(=O)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F)c1ccc(OC)cc1 15305491 MLNVPPKKXPKQQD-SQNIBIBYSA-N 459.461 3.718 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1 15539215 HOZNYOKKLMWLBN-OAQYLSRUSA-N 465.575 3.500 0 40 JHAB NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSc1nc2ccccc2n1CCc1ccccc1 16760233 DCHRQBFTXKUKDG-UHFFFAOYSA-N 492.626 3.608 0 40 JHAB COc1cc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)cc(OC)c1OC 16943732 HDQCWFRWFLXENY-UHFFFAOYSA-N 459.911 3.929 0 40 JHAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Cl)cc2)c1 17026684 CTZKAVQYYUJKOF-UHFFFAOYSA-N 453.955 3.797 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 17177915 BZOVXZVOTIPXSC-OAQYLSRUSA-N 463.962 3.914 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)cc1OC 17315376 MCUZCAFQQUOKNG-DEOSSOPVSA-N 493.564 3.547 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1 19813046 FILUHPBAPIGFKA-UHFFFAOYSA-N 463.603 3.611 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 19867613 GITDQWXRMVVAET-UHFFFAOYSA-N 458.580 3.824 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)CC1 20459132 WYCYKCDYTQDQCK-UHFFFAOYSA-N 476.042 3.927 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)CC2)c1C 20489952 JVNXTGBACFJLEZ-RUZDIDTESA-N 483.678 3.627 0 40 JHAB COc1cccc(-c2nc(CC(=O)N[C@H](CC(=O)O)c3ccc(OC)c(OC)c3)cs2)c1 20723894 OYIIWSVPNQNALP-GOSISDBHSA-N 456.520 3.711 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C)CC2)cc1Cl 22248116 DPSZEZDBBNYYAM-NRFANRHFSA-N 465.015 3.887 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1cc(Cl)ccc1Cl 22250050 GDXRLMMVPXUIAS-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1C 22268179 KASZTMDTFSYFDZ-XMMPIXPASA-N 482.602 3.608 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1NC(C)=O 22357517 NSPSUSCGNFIJRI-UHFFFAOYSA-N 479.602 3.750 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCc1ccc(OCC(F)(F)F)cc1 22421599 QPQCTDRLSXDIKQ-UHFFFAOYSA-N 482.480 3.938 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)cc1 22536932 LHYJBASXPGNKCS-INIZCTEOSA-N 458.511 3.891 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccc(OC)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697583 KKNDWLLORVWIFY-SANMLTNESA-N 481.568 3.568 0 40 JHAB CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853609 YMRHGATUOWMOMT-INIZCTEOSA-N 479.400 3.796 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928808 BKVWRSVUMOJRLF-HSZRJFAPSA-N 466.561 3.593 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3)CC2)c1 22929828 QAQWAVUGGLFYQY-VWLOTQADSA-N 464.614 3.644 0 40 JHAB CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)c1nc2ccccc2s1 23077995 CNQRNFWCWPRWGC-UHFFFAOYSA-N 489.619 3.767 0 40 JHAB COc1ccccc1-c1nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c(=S)n1C 23256861 LQFBRWHYYDAJSJ-UHFFFAOYSA-N 474.030 3.934 0 40 JHAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O 23586620 YLZSHELGMOIMRT-CABCVRRESA-N 457.552 3.740 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)cc1C 23989339 JGBGRTMYOQFOFV-UHFFFAOYSA-N 493.589 3.823 0 40 JHAB Cc1cc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 25606146 WKMFXSMYIDWCHL-GOSISDBHSA-N 481.603 3.568 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1 28617093 GCJUWYQRMNKZIG-IBGZPJMESA-N 498.026 3.821 0 40 JHAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29957009 NTCVHONIFJLEON-LJQANCHMSA-N 485.466 3.652 0 40 JHAB 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 8399163 VUAMTEUBUDMDQL-PRWBYUBPSA-N 452.601 3.983 0 40 JHAB CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 8742816 BPBFFDQCYRSBOR-QGZVFWFLSA-N 490.647 3.975 0 40 JHAB Cc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)c1 8926177 CIKAZAJATFSLPG-UHFFFAOYSA-N 469.339 3.654 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2-c2ccccc2F)cc1 9378954 OGVFYFMJQNPFCJ-IAGOWNOFSA-N 486.569 3.722 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1 9501378 IXECMPBKCBQZBQ-QFIPXVFZSA-N 472.029 3.977 0 40 JHAB CCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1 9519860 VFFYOIZVBFPFQL-UHFFFAOYSA-N 481.618 3.875 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)C3CCCCC3)cc2)cc1 9612874 QJAADDCGVVUXBB-QGZVFWFLSA-N 474.579 3.832 0 40 JHAB CCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1 9632398 PJUOIOGUYZOASA-UHFFFAOYSA-N 457.577 3.646 0 40 JHAB O=C(CN1CC=C(c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9869292 BQZSUOKKTHZMFG-UHFFFAOYSA-N 459.999 3.852 0 40 JHAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCN(CC)CC3)c2c1 9969414 QNNLVAYOWJSEKC-UHFFFAOYSA-N 455.580 3.617 0 40 JHAB O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCCC2)Nc1nc2ccccc2s1 10255521 DKPBPIHIQYRLTP-CQSZACIVSA-N 456.593 3.642 0 40 JHAB Cc1cc(N2CCN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)nc(C(C)C)n1 11077380 FLWJHLDBVJOCGB-UHFFFAOYSA-N 494.646 3.757 0 40 JHAB CC(C)Cn1c(CCC(N)=O)nnc1SCc1nc(-c2cccc(C(F)(F)F)c2)no1 11419059 HDKNPNAVWQVHLD-UHFFFAOYSA-N 454.478 3.713 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)c1C 11439992 VVJKYJJPSIGRIX-UHFFFAOYSA-N 498.985 3.532 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)[C@@H]2c2cccs2)cc1 12678713 NXDQOIAOFABTHX-AVRWGWEMSA-N 490.537 3.908 0 40 JHAB COc1ccc([C@@H](CNC(=O)Cn2c(=O)cnc3ccccc32)c2c[nH]c3ccccc23)cc1 12787624 SLIHOACFDBPTCZ-OAQYLSRUSA-N 452.514 3.835 0 40 JHAB Cc1nc2sc(-c3ccccc3)cc2c(=O)n1CC(=O)N(C)C[C@H]1COc2ccccc2O1 13016590 XNNUDUHQFNOTRH-SFHVURJKSA-N 461.543 3.732 0 40 JHAB CCOc1cc2c(cc1CNC(=O)[C@@H](CCSC)NC(=O)c1cccc(C)c1)O[C@@H](C)C2 13027867 NEQPCRPCIQEOPQ-LAUBAEHRSA-N 456.608 3.885 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)Nc1ccc(Cl)cc1Cl 13059442 ZPUPLWFYOZCZHP-UHFFFAOYSA-N 483.732 3.636 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1 13100712 FQPBTDSXMFNPQG-UHFFFAOYSA-N 486.590 3.787 0 40 JHAB Cc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3C[C@@H]3CCCO3)CC2)c1C 13504370 XIVZEWCHJKDWGQ-UPVQGACJSA-N 450.562 3.520 0 40 JHAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1)N1CCSCC1 13727310 ZUNDOVVPQMNDDB-UHFFFAOYSA-N 453.998 3.940 0 40 JHAB CCOC(=O)c1c(NC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)sc2c1CCCC2 13970538 DJNVUXJAJPFVRP-UHFFFAOYSA-N 491.573 3.646 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCCC1 14167075 CSYDAYHGXQAMFI-FGZHOGPDSA-N 473.639 3.703 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)ccc1Cl 14410956 QANGOBRYBMKNIR-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB COc1cc(C(=O)Nc2ccc(OC(=O)c3cccc(S(C)(=O)=O)c3)cc2)cc(OC)c1OC 14631653 KSDCNMDVLMDRQY-UHFFFAOYSA-N 485.514 3.587 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2nc3nccc(C)n3n2)c1 14818557 SWRKKXZBANKYAY-UHFFFAOYSA-N 498.540 3.647 0 40 JHAB O=C(CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12)NCc1ccc2c(c1)OCO2 15881693 QPLUCOJAWCSUIK-UHFFFAOYSA-N 453.911 3.582 0 40 JHAB Cc1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)c(C)c1 15987531 IGTXZRMSBPNOAS-UHFFFAOYSA-N 452.515 3.603 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)cc1OC 20005360 TUDXLOWJJPXGBA-HXUWFJFHSA-N 474.966 3.886 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(F)cc2)C1 20017537 BNHNCFQCWFXNMC-MRXNPFEDSA-N 454.951 3.595 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCCCO3)cc1 20815435 LKHUQEGWBHWUSC-UHFFFAOYSA-N 452.532 3.921 0 40 JHAB COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Nc3ccccc3)cc2)cc1OC 21007047 UYZHIVYZQYREOO-UHFFFAOYSA-N 455.536 3.755 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)cc2OC)sc2c1CCC2 21367634 XVDRZDJNSFXSEU-MDZDMXLPSA-N 489.546 3.634 0 40 JHAB CCCCN(C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1 21675678 FRUDSBRTJMDFBH-UHFFFAOYSA-N 471.579 3.602 0 40 JHAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OC 22107793 MLNQXEIDCWAOQB-UHFFFAOYSA-N 493.541 3.620 0 40 JHAB Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2nccn2C)c1C 22202392 IQUDIGRLVDYALP-FQEVSTJZSA-N 466.563 3.510 0 40 JHAB C[C@@H](NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1 22716791 LABIRDWSKIIQEF-CQSZACIVSA-N 453.436 3.877 0 40 JHAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(C2CC2)nn1-c1ccccc1 23124729 XMGCBDSPUKXDSN-UHFFFAOYSA-N 473.577 3.687 0 40 JHAB CC(=O)Nc1nc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cs1 23609668 BTJJGOXSHSPMBM-SFHVURJKSA-N 468.560 3.729 0 40 JHAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCC(c2c[nH]c3ccccc23)CC1 25162419 BJIYFKJSGACTDS-HSZRJFAPSA-N 455.555 3.866 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)CC2 31207315 HRKDHDVTRMCNNN-UHFFFAOYSA-N 466.987 3.633 0 40 JHAB O=C1CCc2cc(Cl)c(S(=O)(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cc2N1 31793682 UYIFZNFXPYJFSG-GOSISDBHSA-N 462.955 3.912 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32640376 GDJWPUGWNHXIOY-MOPGFXCFSA-N 464.012 3.670 0 40 JHAB Cc1cc(CN2CCN(Cc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)CC2)no1 32759805 UMIYRPJWJLQWKI-UHFFFAOYSA-N 455.971 3.919 0 40 JHAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2cccn2C)NC(=O)N[C@@H]1c1ccccc1OC(F)F 32857784 HMKQSWHAHHIPOS-WIYYLYMNSA-N 474.508 3.635 0 40 JHAB O=C(c1ccc(COCC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 32869153 AQDFEQGEIVGNNW-UHFFFAOYSA-N 482.933 3.627 0 40 JHAB O=C(NCc1cccnc1)/C(=C/c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 33316179 PUHWCCKBWYIXPE-MOSHPQCFSA-N 457.349 3.975 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2O)cc1 35212866 YVMBZDKHFRAZHW-UHFFFAOYSA-N 462.911 3.873 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 44849160 GRJUYGHTRQYEMR-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3ccc4c(c3)OCO4)c(N3CCN(c4cccc(C)c4)CC3)nc2c1 49006458 OFZSTVZTYSGPDV-UHFFFAOYSA-N 498.539 3.536 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)CC1 59437066 IWZMWTNRIPFFBD-UHFFFAOYSA-N 484.644 3.975 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCCN(Cc2ccccc2C)CC1 65623952 LOSHPWDEBWPHKN-HSZRJFAPSA-N 470.013 3.996 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301454 SVHLQHBDWQKAKM-MRXNPFEDSA-N 473.495 3.958 0 40 JHAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2CO)cc1)c1ccc(C(F)(F)F)cc1 72321248 ZBOZJWLAHCRHGW-FYYLOGMGSA-N 485.462 3.814 0 40 JHAB biogenic,in-vitro Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2cc1C(C)C 89608981 WZTCEUYAWFZUQW-UHFFFAOYSA-N 458.555 3.870 0 40 JHAB O=C(CCCn1c(=O)[nH]c2cc3c(cc2c1=O)OCO3)Nc1ccc(Cl)c(C(F)(F)F)c1 90610279 LTLBLFBDAHPEDT-UHFFFAOYSA-N 469.803 3.510 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(C)C)cc2)cc1C(=O)N1CCCC1 98087213 UNPOLLMHPWUDJK-UHFFFAOYSA-N 461.609 3.584 0 40 JHAB C[C@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCC1)N(c1ccccc1F)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 100431247 LGTGGFFQCLNXSI-RMCJQMDASA-N 489.547 3.568 0 40 JHAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n(C)c12 100820373 IALISACIBJRBMC-OQTLSSFXSA-N 473.620 3.943 0 40 JHAB COc1ccc(Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1 100883605 KULFFYDAIJATCU-UHFFFAOYSA-N 451.548 3.893 0 40 JHAB CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1 103716304 MPDFNQXRDHNVNG-SFHVURJKSA-N 461.518 3.988 0 40 JHAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 103769366 HVMBBMCYZIQFID-DOTOQJQBSA-N 491.139 3.535 0 40 JHAB O=C1[C@@H](C(Cl)(Cl)Cl)O[C@H](C(Cl)(Cl)Cl)N1[C@H](O)C(Cl)(Cl)Cl 104158480 GBGLACKAEBTYTD-RSOAQBPTSA-N 469.190 3.969 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(OC)c(C)c1 223090857 JRIUTSPONMWYDR-KRWDZBQOSA-N 460.581 3.845 0 40 JHAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 223292582 BUZBCYZZTNAYRG-FGZHOGPDSA-N 450.564 3.662 0 40 JHAB COc1ccc([C@@H]2NC(=O)NC3(c4ccccc4)NC(=O)N[C@@H](c4ccc(OC)cc4)C23)cc1 223812877 VRJFHYGSFFXABH-ZQFKLAOWSA-N 458.518 3.581 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223826586 MZDPDCVPOZZESZ-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1Cl 224006438 WHXQMSJPSMAKKP-UHFFFAOYSA-N 469.003 3.707 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1cccc(C)c1 224560652 GIUDGAVVAPELHU-UHFFFAOYSA-N 450.560 3.928 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC)c3OC)cc2)c(OC)c1 225045079 QLYHVVNWKLVBSV-UHFFFAOYSA-N 472.519 3.774 0 40 JHAB C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225060741 BJJSWLQCEPMMEA-JTQLQIEISA-N 474.391 3.700 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cn2nc(C)cc2C)cc1 225290900 RALRAFIQLCLUSI-UHFFFAOYSA-N 482.606 3.984 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 225385836 AGBGKLMUZILYFQ-DHIUTWEWSA-N 490.614 3.816 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)s1)c1ccccc1 225766490 GDBKUKSOUNNGPC-UHFFFAOYSA-N 498.561 3.987 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)c1 226403165 ROLIEAZDNUADHE-NTTOXBOUSA-N 482.536 3.511 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCCC[C@@H]1CCNC(=O)c1ccccc1)C(=O)CO2 257243673 IIAJCBSJOCMIIO-JOCHJYFZSA-N 477.605 3.911 0 40 JHAB CN1C(=O)C2(CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC2)C[C@H]1Cc1ccccc1 257254579 KDSXNNNOCWCIGW-XMMPIXPASA-N 477.649 3.904 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 260811040 MNBDSFRLVVLPRE-AVRWGWEMSA-N 496.585 3.679 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC(C)(C)O2 260897430 INTMKQYOYUBDJU-KKSFZXQISA-N 476.570 3.654 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O 260939166 QLUWQGPRMAVBPB-CABCVRRESA-N 450.988 3.869 0 40 JHAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)CC1 408556854 DXYRQIBIPITYSS-UHFFFAOYSA-N 467.385 3.887 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1 408561219 RKBXGOCFLAYKAS-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB O=C(NCc1ccccn1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408609559 TZGSSZJDOHYJDF-IBGZPJMESA-N 464.374 3.594 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(CC)cccc3CC)CC2=O)cc1 408652715 GYONTCMRQRXYPD-NRFANRHFSA-N 480.561 3.913 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 408663682 QFGFRAJQSYCNIG-FGZHOGPDSA-N 490.512 3.505 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409058085 SIGNIVLEKVLOMU-ATQAMDNPSA-O 460.529 3.974 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(O[C@@H](C)CC)c(OC)c2)C1=O 409236640 SLXVSZFQKSKCCI-UOEVCUDDSA-N 451.523 3.966 0 40 JHAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)C2)C1=O 643561547 RHZGFJQVSIJNAA-XMMPIXPASA-N 492.542 3.775 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cncc(C(=O)OC(C)(C)C)c3)cc2)c1C 1530435251 FDLHVAOUXPTSCJ-UHFFFAOYSA-N 450.495 3.960 0 40 JHAB COc1ccc(C(=O)N2CC[C@]3(CCc4nc(-c5ccccc5)cc(=O)n4CC3)C2)c(OC)c1 1614940694 JPJOCPTZXYWPCV-MHZLTWQESA-N 459.546 3.796 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cncn3)Cc3ccccc31)N2CCC(C)C 2037942976 VOZQCGPSIQHBCD-RPWUZVMVSA-N 480.657 3.723 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 886072 VNSGWDCNOUDDFD-HSZRJFAPSA-N 480.569 3.796 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 914846 NQSXIFZRDNKCEX-UHFFFAOYSA-N 491.569 3.718 0 40 JHAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 1267923 PWLNPKXUJNLAKA-UHFFFAOYSA-N 478.574 3.686 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(c2ccccc2F)CC1 1347071 XNRLLUZJXRBBNK-QGZVFWFLSA-N 499.530 3.594 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)cc1OC 3217954 FJHAPERMGOGNDV-SFHVURJKSA-N 480.586 3.816 0 40 JHAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 3325075 MFFKGEMVFFWGAB-VWLOTQADSA-N 496.032 3.804 0 40 JHAB O=C(O)c1ccc2c(=O)n(Cc3ccccc3)c(SCCN3C(=O)c4ccccc4C3=O)nc2c1 3382452 MQRGCIMLGZROGM-UHFFFAOYSA-N 485.521 3.531 0 40 JHAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 3615163 LRAUKIGPPBBOMO-UHFFFAOYSA-N 478.876 3.641 0 40 JHAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Cc4ccccc4)c(=O)n2C3)cc1 4277704 ZSUAKADIXMMXHN-VQTJNVASSA-N 472.545 3.689 0 40 JHAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCc3ccccc31)n2CC 6153403 QHSJMCBBCIAAIV-UHFFFAOYSA-N 472.636 3.768 0 40 JHAB COc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(OC)c(OC)c3)nn2C)cc1 8635504 NROOGZOHQDJJQD-WPYKKVEZSA-N 490.604 3.721 0 40 JHAB biogenic,in-vitro O=C(C[C@@H]1Sc2ccccc2NC1=O)O[C@@H](C(=O)NCCc1ccccc1)c1cccnc1 8672524 NEUZRKZJAJBRKW-JTHBVZDNSA-N 461.543 3.528 0 40 JHAB O=C(CNc1ccccc1C(=O)NCc1ccco1)Nc1ccccc1C(=O)NC1CCCC1 9113355 MMSKEHIRLSEXND-UHFFFAOYSA-N 460.534 3.933 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9283444 FJKYSKJJJSRSHX-UHFFFAOYSA-N 464.543 3.850 0 40 JHAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3)s2)cc(OC)c1OC 9364377 JMARPNGSDVZJHB-UHFFFAOYSA-N 474.564 3.855 0 40 JHAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 9426794 LYGQQGVDWIODCW-UHFFFAOYSA-N 498.952 3.952 0 40 JHAB Clc1cc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)cc2c1OCCO2 9513466 ZAJYLLDOXJQKNK-UHFFFAOYSA-N 458.971 3.880 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C)n1Cc1ccccc1 9643765 PDXQBKZJSZKIGR-UHFFFAOYSA-N 499.662 3.849 0 40 JHAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9729974 PWSXSFQYDJMSIW-VWNXMTODSA-N 480.524 3.798 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1ccc2c(c1)OCCO2 9740636 LOLIXVKNQLBEFL-UHFFFAOYSA-N 492.619 3.762 0 40 JHAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)c1ccc(S(=O)(=O)C(F)F)cc1 9788217 CNOXNLMXCCAMME-MRXNPFEDSA-N 494.497 3.872 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)cc1 9823687 KCDLPQDFVFMTRO-HSZRJFAPSA-N 467.591 3.980 0 40 JHAB Cc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n2C)c1 10252125 FQPPKZDCZLDQSJ-UHFFFAOYSA-N 456.333 3.712 0 40 JHAB O=C(Nc1ccc(OCC(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 10979853 BDHKWMDWKBQPPN-CQSZACIVSA-N 460.449 3.806 0 40 JHAB Cc1oc(-c2cccs2)nc1COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 11210050 AVOHILOCDZGFOS-HNNXBMFYSA-N 452.488 3.844 0 40 JHAB O=C(C1c2ccccc2Oc2ccccc21)N1CCC(NS(=O)(=O)c2cccs2)CC1 11227893 WUPUQDWHPHPYGH-UHFFFAOYSA-N 454.573 3.955 0 40 JHAB COc1cccc(-c2nc(COC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)c1OC 11437765 SISYIDSDNJXKEO-UHFFFAOYSA-N 488.587 3.969 0 40 JHAB C[C@H]1Cc2nc(SCC(=O)NCCc3ccccc3)n(Cc3ccccc3)c(=O)c2S1 11726627 FUPJCEKKBHYZPD-KRWDZBQOSA-N 451.617 3.779 0 40 JHAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)sc2c1 12371733 FRTMOLJOECIJKF-OAHLLOKOSA-N 457.577 3.945 0 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 13777653 MTTSNMUGRVOTET-VOMPUTFMSA-N 456.926 3.591 0 40 JHAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)cs1 14069115 UVMHJVBBJCWHHX-INIZCTEOSA-N 491.664 3.534 0 40 JHAB CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1 14257323 IBDLEPOEBRYMOF-BTZCDPCDSA-N 462.571 3.587 0 40 JHAB CCC(=O)N(c1nnc(SCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)s1)C1CC1 14706100 NACNVPAGZMBFLO-UHFFFAOYSA-N 484.651 3.714 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 15391041 ZIBBKURWQJMRNZ-KRWDZBQOSA-N 452.960 3.929 0 40 JHAB CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4[nH]c(=O)[nH]c4cc3Br)cc2c1C 18190848 WHDQWFACZDQAHU-UHFFFAOYSA-N 494.323 3.651 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19220793 SEEARGJAIZLHPY-RUZDIDTESA-N 485.592 3.555 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1OC 19856893 LZYPHHMBDSFCIU-UHFFFAOYSA-N 454.548 3.501 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 20009769 JGNXTDPAFGEOLJ-SFHVURJKSA-N 488.949 3.606 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 20024558 WKZQTPDAGSNMPW-GOSISDBHSA-N 460.596 3.688 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1Cl 20486778 GJOMQBHXESAIMU-ZDUSSCGKSA-N 456.973 3.618 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1Cl 20490157 IKFOOPKZJAETSQ-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB CN(CCOc1cccc(Cl)c1)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 21319633 UPZDDDTXINKDJM-SFHVURJKSA-N 455.864 3.957 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)O[C@@H](C)C2 22697289 QZOMIIGBIATMQV-GOEBONIOSA-N 464.609 3.818 0 40 JHAB NC(=O)C1CCN([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851850 NHGZYDJWNMOYPB-INIZCTEOSA-N 457.943 3.697 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)c1 23194558 KYYCIBAFLVNSIT-UHFFFAOYSA-N 493.632 3.832 0 40 JHAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1ccc(F)cc1 23879349 QILMXEUTYWLJKJ-JKSUJKDBSA-N 459.495 3.815 0 40 JHAB COc1ccc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(OC)c1 24334175 RJCDFVRXWYLRLH-UXBLZVDNSA-N 468.941 3.765 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613711 JBQUAUSLHPUVKC-UHFFFAOYSA-N 496.004 3.799 0 40 JHAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 32125124 SYAYAKBUWKCVJJ-OUKQBFOZSA-N 460.559 3.768 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SC[C@@H](O)COc2ccc(F)cc2)nc1 32751106 XSHRYUNDXXIUFN-SFHVURJKSA-N 454.589 3.706 0 40 JHAB Cc1nc2ccccc2n1CCCNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 32988835 XKVWFBYXKALTFK-RTBURBONSA-N 468.623 3.831 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccccc1 38756577 FPJSFZMRJVINBC-QFIPXVFZSA-N 466.559 3.921 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](CN(C(=O)OC(C)(C)C)C(C)C)C2)cc1OC 40152925 BZZQCBUQDUPAPA-QGZVFWFLSA-N 456.605 3.750 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cc(-c2ccco2)on1 49486160 DKXFLQKBGKTFDI-HXUWFJFHSA-N 450.470 3.960 0 40 JHAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCOCC2)cc1Br 57333513 CYBNGHDBIOZTIE-UHFFFAOYSA-N 463.328 3.723 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc31)CCO2 57492673 YEVPOEOSIBPIQD-UHFFFAOYSA-N 461.543 3.565 0 40 JHAB O=c1c2sccc2n2c(=O)n(Cc3ccc(Br)cc3)nc2n1CCc1ccccc1 64946346 KZGIUJFZVDYUDD-UHFFFAOYSA-N 481.375 3.926 0 40 JHAB COCc1cc(C)nc2sc(-c3nc(-c4cc(OC)c5c(c4OC)OCO5)no3)c(N)c12 78549376 MRECULRBWLCOAB-UHFFFAOYSA-N 456.480 3.796 0 40 JHAB COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCN3CCCC[C@H]23)C12CCCC2 96343862 ODHLAEZTVHTILR-AGILITTLSA-N 453.627 3.566 0 40 JHAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)C1=O 96491893 UGSHLKNKUVNHFB-SZSLLKTLSA-N 470.529 3.620 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 100398477 VTMGKBOOFLTQIP-PMACEKPBSA-N 452.894 3.540 0 40 JHAB C[C@]12C[C@@H](c3ccccc3O1)n1c(s/c(=C\c3ccc(OCc4ccc(F)cc4F)o3)c1=O)=N2 102449500 JENIROLGYHMQMN-NHHGAPHNSA-N 480.492 3.910 0 40 JHAB COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4ccccc4)O[C@H]3C2=O)c1 102766750 JREKFDACKUMLND-SGIRGMQISA-N 490.512 3.772 0 40 JHAB Cc1cc2ncc(C(=O)Nc3ccc(S(=O)(=O)N[C@H](C)[C@H]4C[C@H]5CC[C@H]4C5)cc3)c(C)n2n1 104888035 WYXSHSVQKAQAMF-CNTRQJEFSA-N 467.595 3.701 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 216275468 MSHNLBCAFFGYQN-UHFFFAOYSA-N 458.624 3.765 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCCC1 216344402 IZFLPZCLWDGWCS-UHFFFAOYSA-N 455.580 3.939 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223121422 LWMLNGFOHUGOHY-JOCHJYFZSA-N 494.057 3.783 0 40 JHAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1C 223439047 PXAVMPUQCGXINM-QGZVFWFLSA-N 450.988 3.777 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1cccc2ccccc12 223536176 GZBHSYIBENBSHJ-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc2ccccc2c1)c1ccc(F)c(F)c1 223635932 LGDSWGLXDUHSJO-UHFFFAOYSA-N 462.518 3.859 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3ccccc32)cc1 224075127 CYCXFFMUMXNHKE-VWLOTQADSA-N 480.586 3.763 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1OC 224979078 PNMCLVKDSGWPRO-VWLOTQADSA-N 468.575 3.539 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 225659027 GHNYBUHUQVUXFO-HXOBKFHXSA-N 460.546 3.944 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225707460 VGUMPUQCNBPHBG-OAQYLSRUSA-N 494.057 3.746 0 40 JHAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1 226011898 JPLYPNLGABVWKD-UHFFFAOYSA-N 474.590 3.812 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)C2CCCCC2)c(C)c1 226042843 KTVPGZFXBYPVJN-UHFFFAOYSA-N 471.623 3.602 0 40 JHAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCN3CCNC3=O)cc2)CC1 257213573 CIEBVUAYOVZLJB-UHFFFAOYSA-N 474.001 3.804 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 260841777 CSCBQZCUUDGYMD-DFBJGRDBSA-N 480.586 3.880 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)CC1 408593307 MILNWQUDGKKJNS-UHFFFAOYSA-N 472.611 3.614 0 40 JHAB COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408605854 NRSZAMNKZIZVEA-UHFFFAOYSA-N 480.892 3.691 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)NCc1ccc(Cl)cc1Cl 408608199 OSLOTVJIPIQPRR-JTQLQIEISA-N 451.759 3.639 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)c1 408614620 FKJRPCVUFVOOFO-SFHVURJKSA-N 463.559 3.743 0 40 JHAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC 408636805 CRAZSWKERYGSBO-UHFFFAOYSA-N 472.567 3.654 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1C 408651376 CGKJQFMUKIMNRQ-KLCOADPKSA-N 472.541 3.797 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408656212 HLRLZZZQQKDTET-SJQPQTGYSA-N 484.552 3.827 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1C 408657710 IXMZHQVDLTXDDW-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB COc1cccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1OCC(=O)Nc1ccccc1 409067315 QEQUNTXBENYAJV-KGENOOAVSA-N 475.476 3.945 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)sc2c1CCCC2 409146841 LMFZRTGELRLBHY-UHFFFAOYSA-N 464.609 3.825 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)ccc1Cl 409216520 IVAMESZBOUIIFK-UHFFFAOYSA-N 457.987 3.792 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O 409245612 WNRMJDIUJMWDOI-YVLHZVERSA-N 488.338 3.560 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc2C)cc1 409411553 JAKVUQVUOWTFQH-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB C[C@]1(c2cccc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3cccc(Cl)c3)c2)NC(=O)NC1=O 523873358 QWDBACUKEHNDOI-BZIBFJQFSA-N 494.979 3.807 0 40 JHAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCN(c2ccccc2)CC1 524733444 SGLOTOUGOYMLFN-SANMLTNESA-N 466.541 3.540 0 40 JHAB O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 621117812 LLWOPATVOMMAGV-UHFFFAOYSA-N 488.451 3.939 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cccc(C)n2)C(=O)Nc2ccccc2OCC1 2037981133 WKQJKMMCWSDVJT-AREMUKBSSA-N 450.583 3.775 0 40 JHAB O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1 823245 WRKKCTLNZPEWEV-UHFFFAOYSA-N 460.621 3.607 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccco2)c1 928797 JTTFAPKLNZADIG-UHFFFAOYSA-N 463.519 3.981 0 40 JHAB COc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)COc3ccccc3)n2)cc1 929208 YXFXDVYJBKLTQV-UHFFFAOYSA-N 467.591 3.953 0 40 JHAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1 2313712 DRFSDVDSNKYFJL-UHFFFAOYSA-N 455.474 3.856 0 40 JHAB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 2325366 GGYMBMWFHRZIQT-UHFFFAOYSA-N 455.449 3.954 0 40 JHAB O=c1nc2s/c(=C\c3cccc(Oc4ccccc4)c3)c(=O)n2nc1Cc1ccc(F)cc1 2395626 ZKDXPLQTGKFNJJ-JCMHNJIXSA-N 457.486 3.581 0 40 JHAB CC[C@@H](c1nnc(SCC(=O)NCCc2ccc(F)cc2)n1Cc1ccccc1)N(C)C 2618884 XTRFKHPCQQIJRU-NRFANRHFSA-N 455.603 3.929 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(=O)NCCC1=CCCCC1 2640274 ZBFKDAKEQXYWNR-FQEVSTJZSA-N 496.629 3.986 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)Cc2ccccc2)cc1 3375279 BUKDTXIQJHBBIX-UHFFFAOYSA-N 472.994 3.898 0 40 JHAB Cc1ccccc1-n1nnnc1SCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3388962 FRDQCOKBSGEYDL-UHFFFAOYSA-N 498.918 3.832 0 40 JHAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)N[C@@H]1CCCc2ccccc21 3400555 NWJWFXOJCAHMOI-HSZRJFAPSA-N 453.498 3.736 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C(N)=O)C1 4177428 DUAUJWUGOQNYPH-HRCADAONSA-N 489.663 3.891 0 40 JHAB C[C@@]12CC[C@@H](OC(=O)Nc3cccc(F)c3)[C@@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCCC1 4236741 OXRVXRPQJMNQAQ-RUNZLFIYSA-N 476.589 3.941 0 40 JHAB biogenic,in-vitro CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccccc1 6193010 XEEDHMIUZQRUSB-UHFFFAOYSA-N 480.634 3.865 0 40 JHAB COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2cc1OC 8624119 SCEMVFGLXPSCIH-JOCHJYFZSA-N 452.559 3.612 0 40 JHAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)oc2c1 9184857 OYBQTJDJOPEUNH-UHFFFAOYSA-N 455.517 3.919 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(Cl)cc1 9263889 FOAJAQFNVGPLRT-UHFFFAOYSA-N 456.959 3.540 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@H](C)C(=O)Nc1nccs1 9264088 YDTYIDIMCAYILB-LLVKDONJSA-N 450.977 3.708 0 40 JHAB COc1cccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)c1 9382502 JAVSFORBKCKFKC-SFHVURJKSA-N 463.563 3.812 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3cc(C)n(-c4cc(C)on4)c3C)CC2)cc1 9463274 BFHPRKURMZAJJF-DHZHZOJOSA-N 482.606 3.635 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCSc4ccccc4)CC3)cc21 9550294 IQRPVZWVSPGEDH-UHFFFAOYSA-N 483.565 3.690 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9712085 RKWSBGPEUQHDDE-QGZVFWFLSA-N 488.997 3.979 0 40 JHAB Cc1sc2ncn(CC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c(=O)c2c1-c1ccccc1 9737441 OFAHHHXQMSSGIX-UHFFFAOYSA-N 464.522 3.670 0 40 JHAB CC(C)[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2 9790685 FPRYPFLPUBZMPM-QFIPXVFZSA-N 494.013 3.524 0 40 JHAB CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9791554 WYOIVHNZWCQVGA-MHZLTWQESA-N 455.514 3.908 0 40 JHAB CCc1ccccc1-n1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1N1CCOCC1 9847748 GVNNTVIQOOSLQD-QFIPXVFZSA-N 477.634 3.952 0 40 JHAB COc1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)NC1CCCC1 9875654 MTQACCBYTKWYLZ-UHFFFAOYSA-N 495.601 3.780 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)c1 9884757 ZKYBZAVGBBAFKQ-QGZVFWFLSA-N 462.502 3.975 0 40 JHAB CCCCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1 9925742 RVFMJZNUNOSWMJ-XMMPIXPASA-N 466.563 3.568 0 40 JHAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 10244792 GZAUXQXDZQAKTJ-VQIMIIECSA-N 455.605 3.870 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1cccc(C)c1 10301055 XXWWJLOQYYLGQC-UHFFFAOYSA-N 482.558 3.917 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(C)(=O)=O 10328158 LVXWJQGOABJPGA-OAHLLOKOSA-N 466.003 3.970 0 40 JHAB CCNS(=O)(=O)c1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 10400941 BCOOECUFJPGEDD-QGZVFWFLSA-N 470.591 3.785 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 10441303 RAUANJWJCQKBGW-UHFFFAOYSA-N 456.495 3.836 0 40 JHAB O=C(OCc1ncc(-c2ccccc2)o1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11053200 JDKZDCGKFKTKOU-UHFFFAOYSA-N 472.427 3.758 0 40 JHAB C[C@H]1Cc2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3ccccc3)c(=O)c2S1 11726625 FERDOMXBDIJGJB-HNNXBMFYSA-N 455.580 3.876 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 11866815 SYCBFDXELFTHCS-CMJOXMDJSA-N 451.519 3.995 0 40 JHAB biogenic CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)CNC(=O)c1cccs1 12490387 PGTSRICMGATVPW-OAQYLSRUSA-N 453.564 3.756 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)c2ccc(Cl)c(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 12815611 MDHWDOHJISVDJW-UHFFFAOYSA-N 485.327 3.914 0 40 JHAB COc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)(C)O2 12875613 YXUGBQNWBIUNLY-UHFFFAOYSA-N 451.523 3.510 0 40 JHAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(I)cc1 12946546 DEMBGYCTSOXHTQ-UHFFFAOYSA-N 497.358 3.529 0 40 JHAB CCOc1cc(Br)c(CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC 13112572 OMEVGHXHOYMEFC-UHFFFAOYSA-N 477.311 3.751 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2)C1 13146186 OSPLIRWRPQZFLS-IYBDPMFKSA-N 464.971 3.802 0 40 JHAB CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)N4CCOCC4)n12)CC(C)(C)OC3 13811498 BMIZWNLDPIQLCT-UHFFFAOYSA-N 493.680 3.642 0 40 JHAB Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)cc1Cl 13858155 FUTLQUNPSRMSTJ-UHFFFAOYSA-N 469.950 3.829 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)CC1 14271705 QEPOTUBDDMCUNN-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccccc1I 17306250 VJRFGMZECQZCCX-CQSZACIVSA-N 461.307 3.503 0 40 JHAB COc1cc(CCNC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)ccc1OC(F)F 18204989 AQHQLPHFIWDZPD-SFHVURJKSA-N 460.477 3.666 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)CC1 19427617 RORSMAAGKCOYNR-OAHLLOKOSA-N 488.562 3.527 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 19856955 KLUNFAAZCNBBSO-UHFFFAOYSA-N 451.548 3.902 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(Cl)c1 20193937 FDTBKKVGRHMQOD-UHFFFAOYSA-N 498.005 3.788 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccc(C(C)C)cc1 20308483 XJDZSRJQGFFITN-DEOSSOPVSA-N 462.546 3.802 0 40 JHAB COc1cc(C(=O)NCc2ccncc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253950 HOPZBQQEBGBTIF-UHFFFAOYSA-N 489.981 3.648 0 40 JHAB COCc1c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cccc(F)c12 24217354 CJRKPTVAGLHBAM-UHFFFAOYSA-N 480.558 3.863 0 40 JHAB COc1cc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c(C(=O)N(C)C)cc1OC 25217922 NPBPOACEXUHJBQ-UHFFFAOYSA-N 458.902 3.680 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)COc2ccc(Cl)cc2)cc1 26963235 LBVOPPUTIVCHLE-UHFFFAOYSA-N 485.920 3.905 0 40 JHAB COc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1 27914937 CEXDXSPALKASLV-UHFFFAOYSA-N 479.602 3.844 0 40 JHAB Cc1nc(COc2ccccc2C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)no1 29381154 NSYDUCGPZQBCQE-UHFFFAOYSA-N 462.428 3.521 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)CC2=O)cc1Cl 32900438 JYPYYKOBSQXDLS-GFCCVEGCSA-N 488.953 3.917 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ncc(C)s3)ccc2OC)cc1 32926234 GVINJLCWEBFOAW-UHFFFAOYSA-N 475.548 3.690 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33632452 QDBQDQKTVAAFKZ-HNNXBMFYSA-N 469.567 3.537 0 40 JHAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@H]3Oc4ccccc4O[C@@H]3C)nc12 36716081 LJTUUHXWIWDXTR-GCJKJVERSA-N 467.591 3.807 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCC(c2c[nH]c3ccccc23)CC1 40049246 HAJJIUMPNMLGQK-UHFFFAOYSA-N 457.621 3.963 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C2(c3ccc(Br)cc3)CC2)c1 40051513 NKFVDICLNCIAMO-UHFFFAOYSA-N 467.385 3.856 0 40 JHAB Cc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985714 IQIGJARBQFOSKV-JOCHJYFZSA-N 456.951 3.921 0 40 JHAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101240266 TVBOVCNRTANOIX-DSITVLBTSA-N 490.512 3.772 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 107619244 NTNQVCFQJNOOMT-KRWDZBQOSA-N 467.595 3.591 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)c1 222687793 SQIKAWALRWVGHW-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C(C)C 223357434 NVOGDYJSLUSWJR-GOSISDBHSA-N 460.596 3.639 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCOc2ccccc2C(C)C)CC1 223786496 PQHNRHJUEBVYMU-UHFFFAOYSA-N 458.624 3.855 0 40 JHAB COc1ccc(OCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 223866840 IOXCHLGPBYAQND-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC 223888758 JNQJSCFHQCUODE-MRXNPFEDSA-N 463.372 3.780 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccc(Cl)cc1 224101965 LMUXXRJBJQDTON-UHFFFAOYSA-N 450.988 3.878 0 40 JHAB Cc1ccccc1CSCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224355433 BVDNKQJSBJUMEJ-UHFFFAOYSA-N 462.637 3.598 0 40 JHAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccccc1F)S(C)(=O)=O 224645333 XJDHDMIBYIWWGV-MRXNPFEDSA-N 464.544 3.536 0 40 JHAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1 225079976 VZSWQDOIYOQVKF-KRWDZBQOSA-N 477.542 3.632 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc21 225161253 ARRMOLWIZAKPMD-UHFFFAOYSA-N 465.622 3.745 0 40 JHAB Cc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1 225250041 QURBVMHRSTWSIG-LJQANCHMSA-N 486.977 3.800 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 226008889 XNJFGGWWRSDVMC-UHFFFAOYSA-N 468.575 3.553 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 226077867 PCNWMQZATKRBKF-LJQANCHMSA-N 490.025 3.544 0 40 JHAB CCCC[C@]1(C(=O)OC)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230757 YFKMWPLFZUWMLH-SRCYTUNASA-N 466.509 3.580 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@H]3CCCN3C(=O)CCCN3CCCCCC3)ccnc12 257230562 GCWJPTPKKNXUEM-JOCHJYFZSA-N 466.630 3.721 0 40 JHAB O=C(O)CN(Cc1ccccc1)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1 257232455 GKXMFJXNSHPDGJ-CLJLJLNGSA-N 492.959 3.922 0 40 JHAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)c2cccc(Cn3cncn3)c2)n1 257282588 OUKCKDYHTOODEZ-HSZRJFAPSA-N 497.559 3.683 0 40 JHAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)C2)n1 257330497 XORGSNGUKZRMGN-JOCHJYFZSA-N 471.605 3.924 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260949263 JOMGAQOLLZCCRG-XXBNENTESA-N 491.629 3.622 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2C)cc1 408674992 OJFNLQRCMLEOOB-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(C(=O)Nn3c(C)ccc3C)cc2)CC1=O 408685992 QUNQBFDTNYFPLI-FQEVSTJZSA-N 460.534 3.879 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408753784 QDPNQBZJYDOXQS-XQJRBFNUSA-N 463.946 3.543 0 40 JHAB CC[C@@H](C)NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409084655 WYBFHKKBMLECGH-MRXNPFEDSA-N 453.402 3.863 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1 409088352 XDUJBBSZEWMQKT-QFVBLGFASA-N 487.606 3.944 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(Br)o2)C1=O 409092018 WWWOGUOOUSARSD-RUDMXATFSA-N 453.108 3.793 0 40 JHAB O=C(c1ccsc1)N1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1 617165888 PNUXJSNBNBMXJL-UHFFFAOYSA-N 467.551 3.795 0 40 JHAB COc1ccc(Cl)c(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c1 1565556698 YWMZMNHJEMDZIG-WNCULLNHSA-N 491.975 3.781 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1C 642314 APTYJFHMQKNPEG-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 659187 CLXASRWVHILXCX-BEFAXECRSA-N 476.459 3.586 0 40 JHAB COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1OCc1ccccc1 720146 JSUAHKYEAIALJT-CVDCTZTESA-N 452.507 3.624 0 40 JHAB biogenic COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 927850 KQGCKALGHJDIIU-UHFFFAOYSA-N 496.571 3.783 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)cc2c1 928079 ZYAQRCAFXWGABT-UHFFFAOYSA-N 458.566 3.906 0 40 JHAB COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(I)cc2)C(C)C)cc1 2648555 HMSCYNYMPHVZGO-KRWDZBQOSA-N 452.292 3.693 0 40 JHAB CCCn1c(N)c(-c2nc(C3CCCC3)c(C(=O)c3ccc(NC(C)=O)cc3)s2)c(=O)n(C)c1=O 2659460 OMHGVONHAACROF-UHFFFAOYSA-N 495.605 3.510 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccccc2)c1 3230168 IWRMXWYEVQWXOX-UHFFFAOYSA-N 472.950 3.638 0 40 JHAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NCCCOC(C)C)c2)cc1Cl 3310987 BYENMNSMLYVXSY-UHFFFAOYSA-N 485.002 3.727 0 40 JHAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2ccccc2c1 3402561 BRAWSIIECGMQJC-UHFFFAOYSA-N 485.993 3.745 0 40 JHAB Cc1nc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc1Cc1ccc2c(c1)OCO2 3431224 DRVNTCPNCWRBLJ-UHFFFAOYSA-N 485.587 3.808 0 40 JHAB O=C(Cc1cccs1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 6529984 FOVKLWYIDJLBDW-HNNXBMFYSA-N 468.970 3.639 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)Cc2c(Cl)cccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 8724373 MMGGEXMAFKODFK-UHFFFAOYSA-N 499.354 3.843 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 8779730 BZCQACBKEPCPEM-QGZVFWFLSA-N 499.612 3.941 0 40 JHAB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@@H](C)C2 8877189 IJQVDDURAXMVAN-CYBMUJFWSA-N 480.608 3.542 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1 8995090 HGWGIAFPPJASDA-MHZLTWQESA-N 488.588 3.954 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(c3nc4ccccc4s3)CC1)n2CC 9115164 IPLRGUXWOKLVJB-UHFFFAOYSA-N 466.611 3.696 0 40 JHAB O=C(CNCCO)N1N=C(c2cccs2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9130469 ZFHATXWMVPANBJ-QHCPKHFHSA-N 471.586 3.860 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)ccn3n2)cc1 9321188 HVURBFAMNHJXCT-UHFFFAOYSA-N 452.898 3.862 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccccc3)n2CC(C)C)cc1 9463535 QUSOKNIPYYTHMN-UHFFFAOYSA-N 453.568 3.728 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)cc2)cc1 9467980 YIMJMGXMEVIGFD-QGZVFWFLSA-N 489.557 3.762 0 40 JHAB COc1ccc(CCN(C)C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1OC 9497409 IWGDTKHWRPCDRA-UHFFFAOYSA-N 481.549 3.982 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(C)oc2C)c1 9510183 QQNVACNYBPOAKM-UHFFFAOYSA-N 485.562 3.795 0 40 JHAB CCn1c(CSc2nnc3ccccn23)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9516365 MPGDYBNQEBPNET-UHFFFAOYSA-N 456.597 3.566 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c(C)n1C[C@H]1CCCO1 9562382 KIFBMMIGVCDAFH-GGAORHGYSA-N 478.545 3.644 0 40 JHAB Cc1cccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1C 9588270 ULKJKGVUJLUTSL-JLHYYAGUSA-N 468.531 3.570 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 9634486 DLWSATIJDMOWHG-DEOSSOPVSA-N 498.535 3.842 0 40 JHAB CCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 9666223 MLPGNPMPCVKTTG-SFHVURJKSA-N 486.977 3.748 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 9742304 AJILIFOVSJACTP-UHFFFAOYSA-N 455.536 3.907 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9883015 KHXOMYIPNBZMGV-LJQANCHMSA-N 490.581 3.568 0 40 JHAB Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)OCCCO4)nnc2N2CCOCC2)c1 9884797 MYXBKYVCGFBYPH-UHFFFAOYSA-N 466.563 3.549 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)nnc1-c1ccncc1 9885125 BHCXKJXKYNKPRV-MRXNPFEDSA-N 450.593 3.985 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C[C@@H]2CCCO2)cc1 9952269 IKLSIPRLYSRFHY-QHCPKHFHSA-N 493.633 3.574 0 40 JHAB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1 9973876 HKRJNGDDZWTREA-GOTSBHOMSA-N 491.496 3.786 0 40 JHAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)Nc2ccc(F)cc2)C(=O)N(C)C1=O 9974282 NLBOJBDYKVGXFT-UHFFFAOYSA-N 476.917 3.525 0 40 JHAB COc1cc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2cc1OC 10187244 GANHRRREMRLKLJ-NSHDSACASA-N 488.012 3.820 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3cncc(Br)c3)n2)c1 10864185 UCAHKDYRLHUECF-UHFFFAOYSA-N 478.324 3.780 0 40 JHAB COc1cccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 12552421 UOZIVPLEDPLLHR-UHFFFAOYSA-N 454.504 3.910 0 40 JHAB C[C@@H]1CCc2c(sc3ncn(CC(=O)N4CCN(c5cccc(Cl)c5)CC4)c(=O)c23)C1 12635551 OVIVGDCBLZYJKX-OAHLLOKOSA-N 456.999 3.585 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)-c3ccccc3CC4)CC2)cc1 12689094 HOXFWBFBAXZDAX-UHFFFAOYSA-N 468.600 3.669 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2c1 12712728 GZWWWFOMGJAHBW-WAIKUNEKSA-N 462.529 3.532 0 40 JHAB CC(C)Cn1c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)nc2ccc(Cl)cc2c1=O 12793740 IJZGACVRLJYDDW-UHFFFAOYSA-N 487.025 3.702 0 40 JHAB CCn1c(SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nnc1-c1cccc(C)c1 12879376 KPYNSGXVBUJGEN-UHFFFAOYSA-N 476.606 3.872 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)O[C@H](C)C2 13000202 JVVGOXKNOLPKLF-CVEARBPZSA-N 462.543 3.587 0 40 JHAB CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13084952 SYNKEEXHUZUZJG-QFIPXVFZSA-N 456.974 3.508 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 13118118 CRNJDBGQJSDCHS-IBGZPJMESA-N 464.971 3.680 0 40 JHAB O=C(CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2F)CC1)NC1CCCC1 13562355 QFEUKRWCDLJVLD-UHFFFAOYSA-N 495.624 3.675 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13668253 UXMLCQGDPTYKTD-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1OC 13677287 JWRRAIBJQPGHLO-KRWDZBQOSA-N 481.574 3.737 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)ccc1Cl 13683366 TXAHBDOCAYMZEZ-UHFFFAOYSA-N 478.998 3.740 0 40 JHAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc2oc(=O)ccc2c1 13689030 BGFKBTNJXXYRNO-UHFFFAOYSA-N 475.935 3.885 0 40 JHAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCN(CCc5ccncc5)CC4)c(C)c3cc12 13723566 QDKMZJJTMXNWNW-UHFFFAOYSA-N 459.546 3.871 0 40 JHAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c(ncn(CCCN3CCOCC3)c1=N)O2 13777148 OFNCJQCXRCEADP-XMMPIXPASA-N 482.588 3.865 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N[C@@H](C)CCc4ccccc4)CC3)CC2=O)cc1 13844528 JIEPEAGDYQLFQV-URXFXBBRSA-N 461.606 3.724 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1ccc(Cl)c(Cl)c1 13964122 IFACWXZADLWETN-UHFFFAOYSA-N 461.330 3.614 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)c1ccc(S(N)(=O)=O)cc1 14168939 HGXPILSUEBLFLR-OAHLLOKOSA-N 489.623 3.660 0 40 JHAB Cc1cc2c(cc1S(=O)(=O)N(C)C[C@H]1O[C@@H]3CCCC[C@@H]3c3sccc31)NC(=O)CO2 15024378 HQURNMWTSKVGEO-POZUXBRTSA-N 462.593 3.806 0 40 JHAB CC(=O)Nc1ccc(-n2nnnc2C2(Nc3c(C)n(-c4ccccc4)n(C)c3=O)CCCCC2)cc1 15414518 VWXSVNSHGUUVPL-UHFFFAOYSA-N 486.580 3.690 0 40 JHAB O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 15743861 XTPSCXWYEKCSIX-UHFFFAOYSA-N 477.302 3.615 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NC3CCCCCCC3)c2)cc1 15978297 QXAILRJQJQLTGY-UHFFFAOYSA-N 488.606 3.906 0 40 JHAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 16307524 GACRRMACTWHNGL-OAQYLSRUSA-N 450.520 3.612 0 40 JHAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccnc1 16755903 ILOBMWWNVKWEMP-UHFFFAOYSA-N 462.379 3.822 0 40 JHAB Cc1cccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)c1 17193927 HUWCJDYOUIZHCI-BOPFTXTBSA-N 492.384 3.884 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c(Cl)c1 19933818 IETLDMWZNHRGIB-LBPRGKRZSA-N 489.377 3.972 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1 19949620 WRZRKTXMPRKZLT-AFUMVMLFSA-N 485.949 3.692 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1 19972943 ZIZJQZBLUAUJRB-DEOSSOPVSA-N 489.599 3.883 0 40 JHAB Nc1nc(N2CCCCC2)nc2c1[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 20635651 ROLMDOKYJMQTOT-LJQANCHMSA-N 458.522 3.906 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NCCOc1ccc(Cl)cc1Cl 24987505 TWTOMPUCUBPCQP-UHFFFAOYSA-N 461.367 3.514 0 40 JHAB CCOc1ccc(Cl)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21 28304842 IOLCJBURFSFFRM-UHFFFAOYSA-N 478.954 3.704 0 40 JHAB Cc1ccc(NC(=O)NC(=O)[C@H](C)Sc2nc(CN3CCOCC3)nc3ccccc23)c(C)c1 29617061 KRBPGORTFYPJKG-SFHVURJKSA-N 479.606 3.908 0 40 JHAB COc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 32101303 DDHLFHWQQMWHPJ-GOSISDBHSA-N 473.245 3.724 0 40 JHAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3nc(C)c(C)nc3c2)CC1 32882127 BTAFHANMIQHCPS-QFIPXVFZSA-N 452.942 3.572 0 40 JHAB COc1cc(NC(=O)COC(=O)c2c(C)nc(-c3ccco3)nc2SC)cc(OC)c1OC 32905922 RRACXSNMYPFJRU-UHFFFAOYSA-N 473.507 3.588 0 40 JHAB COc1cc(C(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc(OC)c1OC 33068014 YSBPLHPXZCQKTD-UHFFFAOYSA-N 475.501 3.860 0 40 JHAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 35352842 STMXHWCTHPZOJQ-CNHKJKLMSA-N 464.446 3.666 0 40 JHAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 35375706 MZAONZCUZAGVBI-YRIIQKNPSA-N 490.563 3.952 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2nc3ccccc3c(=O)[nH]2)sc2c1CC[C@@H](C)C2 36321457 FLHCSIDSRSHTJJ-CABCVRRESA-N 482.606 3.745 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CCn3nc(-c4ccc(C(C)C)cc4)ccc3=O)CC2)cc1 41253388 RIIPAWAESYSSNS-UHFFFAOYSA-N 472.589 3.975 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)NC[C@H](C)NS(=O)(=O)c1cc(C(C)C)ccc1OC 54363280 VDKVGVPSEGIDPL-KRWDZBQOSA-N 498.667 3.596 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(OC)cc3)ccc2OC)cc1 89453576 PSLQACKBBVRDHE-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB COc1ccccc1CNC[C@H]1O[C@H](Cc2cc(CN(C)Cc3ccccc3)on2)CC[C@@H]1O 96268988 ARBOOIHJHIINQP-SCTDOJESSA-N 465.594 3.556 0 40 JHAB biogenic,in-vitro 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]1c1ccccc1O 101174917 BBNFSWHWBFQHPY-CBAVKNIESA-N 494.569 3.959 0 40 JHAB COc1ccc([C@@H]2C[C@H](c3ccc(OC)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102766591 GVTLANPTDJRFMC-CWBXHPNXSA-N 485.544 3.897 0 40 JHAB C[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@H]1C[C@H]2CC[C@H]1C2 104750583 APORAZMAMCXFTI-YQFWSFKMSA-N 454.621 3.872 0 40 JHAB O=S(=O)(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 216447086 NSKYBWJDPPKGLE-UHFFFAOYSA-N 458.348 3.990 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222622333 IRZZUILKFDMXBZ-QHCPKHFHSA-N 491.629 3.541 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223721908 XICDCJOZKAVLGX-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)s1 223725220 BDYNOAAROORIDM-UHFFFAOYSA-N 458.656 3.799 0 40 JHAB COc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 223781270 OFMIRRKCJKZMJL-LJQANCHMSA-N 484.574 3.837 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223832428 BEYAYNHVHIJUAX-KRWDZBQOSA-N 469.969 3.660 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21 224224240 PBBNOCGTOBRDMQ-RTWAWAEBSA-N 460.596 3.967 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccccc2C)S(C)(=O)=O)cc1 224643851 ZHJIFRFDXRBFMO-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1 224695488 WGWQXUMJPANWPK-UHFFFAOYSA-N 453.564 3.866 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 224754688 YLOMZKBMIZNLQE-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc(Br)c(Cl)c1 224868162 YZMSXBNIBITAQJ-UHFFFAOYSA-N 489.819 3.844 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225062015 UIMFYSKDCFWEQT-HNNXBMFYSA-N 468.000 3.745 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(C)cc2)cc1OC 225379141 WPYSLUAVZQLQQJ-UHFFFAOYSA-N 492.663 4.000 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1NC(C)=O 225787330 HYXQPLOBEUXAIO-UHFFFAOYSA-N 462.334 3.772 0 40 JHAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 225815150 CXQCNUHUIJXCOP-UHFFFAOYSA-N 472.954 3.510 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1 250411061 VXZGXNJOBYOENJ-MISYRCLQSA-N 477.005 3.831 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 260841785 CSCBQZCUUDGYMD-UQBPGWFLSA-N 480.586 3.880 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261105367 XBJAFGINHCOXKF-SJORKVTESA-N 498.020 3.577 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1 408574133 CJTSWPPLJIVSLH-KRWDZBQOSA-N 481.936 3.928 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1)c1ccccc1 408706266 YXNWBCIYKCITCE-LJQANCHMSA-N 495.601 3.587 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(CC)c2=S)c1 409163970 AMPXJIKAUHQHHW-UHFFFAOYSA-N 495.605 3.878 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OC)cc2Br)C1=O 409248748 IKNHCQLLQNZJTM-RQZCQDPDSA-N 488.338 3.560 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCCn1ccnc1 585271880 PPNIKFUVGFKQKT-UHFFFAOYSA-N 469.557 3.906 0 40 JHAB COc1cc(C(=O)N2CCC3(CCCCOCCN(C)C(=O)c4ccccc4OC3)CC2)ccn1 643579567 GNWUCRIGFIFKSR-UHFFFAOYSA-N 481.593 3.664 0 40 JHAB COc1ccc(-c2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c2C)cc1 643586762 BYLRCIFCFLUUTR-UHFFFAOYSA-N 479.602 3.859 0 40 JHAB COCCn1cc2c3c(cccc31)NC1=C(C(=O)N(C(C)=O)C1)[C@@H]2c1cc(F)c(F)c(F)c1 1547138408 KXQRNIMVBKLWIX-HXUWFJFHSA-N 455.436 3.905 0 40 JHAB biogenic Cc1cncc(CN2CCCCCc3cccc(C(=O)N(C)C4CCC4)c3OC[C@@H](O)[C@@H](O)CC2)c1 1615119662 JDOJHQRPUUCUTA-RRPNLBNLSA-N 495.664 3.734 0 40 JHAB COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 896082 TZUOCFKREBOEKT-JOCHJYFZSA-N 495.645 3.952 0 40 JHAB CCOc1c(Br)cc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc1OC 959405 COCKZRFJQPPZAL-MRXNPFEDSA-N 451.321 3.688 0 40 JHAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)C1=O 2651461 RHFWERGXHIIMIC-FQEVSTJZSA-N 499.192 3.882 0 40 JHAB CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)CC1 3011573 PMIUJWBQZIITCQ-HKUYNNGSSA-N 495.502 3.903 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nc1C 3214814 MIWQFYFPNXEUKK-UHFFFAOYSA-N 459.549 3.706 0 40 JHAB CCCCn1c(SCC(=O)N2CCc3ccccc32)nc2cc(C(=O)OC)ccc2c1=O 3370410 SOCYWDNZLNJXJX-UHFFFAOYSA-N 451.548 3.665 0 40 JHAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)NC(=O)[C@H]1COc2ccccc2O1 3377857 QANXTIBSMKLXET-GOSISDBHSA-N 463.540 3.933 0 40 JHAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1C 3444949 JRPQQGDNGJYCNI-KRWDZBQOSA-N 465.550 3.788 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2sc3c(c2c1=O)CCC3 6074133 XFSRKYJUFQETNH-UHFFFAOYSA-N 457.577 3.527 0 40 JHAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(F)cc2)cc1 6239778 HMXVWSWJLDRUGK-UHFFFAOYSA-N 496.516 3.796 0 40 JHAB CC(C)Sc1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8613817 WDRVQLLAMJVXQF-OAHLLOKOSA-N 457.980 3.599 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c4ccc(OC(C)=O)cc4oc3=O)c2c1 8878970 WNOFDTYRALPWFL-UHFFFAOYSA-N 462.502 3.808 0 40 JHAB biogenic CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC(C(=O)NC2CCCC2)CC1 9187026 AOLJXHVGRQPPDY-QFIPXVFZSA-N 455.599 3.646 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(C)cc4)CC3=O)cc2)cc1 9231917 VRXJHKAUJPXUEM-NRFANRHFSA-N 487.556 3.690 0 40 JHAB O=C(NCc1ccc(F)cc1)c1ccc2c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 9429641 UPXXGGMXIPLGPM-UHFFFAOYSA-N 486.908 3.789 0 40 JHAB COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1 9450727 HGVUDPDBEYLWCN-GOTSBHOMSA-N 479.577 3.987 0 40 JHAB CC(C)c1nc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nn1-c1ccccc1 9450755 ROLURAXVIIFGJU-OAQYLSRUSA-N 484.647 3.699 0 40 JHAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9462711 LINYPOGGWUUCBP-UHFFFAOYSA-N 482.577 3.799 0 40 JHAB O=C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)NCc1ccc(F)cc1 9465303 VPYZQLQUHOSRQJ-UHFFFAOYSA-N 491.544 3.826 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC)c(OC)c2)c1 9506983 IDSBRWBSJJNSEV-UHFFFAOYSA-N 461.584 3.587 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)c1 9578777 DAVRYILDJRAQOS-UHFFFAOYSA-N 478.592 3.674 0 40 JHAB CCOc1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCOCC1 9671113 HAJKLIWYCTUPBT-FVFHPELPSA-N 470.610 3.658 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9672728 NVURKPWAIJHHFM-UHFFFAOYSA-N 490.526 3.831 0 40 JHAB CCCn1c(SCC(=O)Nc2scc(-c3ccc(C)o3)c2C(=O)OCC)n[nH]c1=O 9691837 WOCNZHRSSUMWPI-UHFFFAOYSA-N 450.542 3.519 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 9725843 ISQGACBHSYXHAP-WMZHIEFXSA-N 477.634 3.837 0 40 JHAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 9725849 ISQGACBHSYXHAP-AUSIDOKSSA-N 477.634 3.837 0 40 JHAB CC(C)OCCCNC(=O)CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12 9831534 VPXMADMNHJLXIE-UHFFFAOYSA-N 481.984 3.610 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1CN1CCCCC1 9953690 ZMSRNMBPPJOOSQ-UHFFFAOYSA-N 469.651 3.706 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C#N)c1 9973677 NDSLRYBWCYSRMK-GOTSBHOMSA-N 486.480 3.649 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973920 DPWPRMYMNBFBGS-UHFFFAOYSA-N 490.944 3.833 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cs2)c1 10254650 VJICIHOCQQGMRS-UHFFFAOYSA-N 461.565 3.570 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2ccccc2OCc2noc(C)n2)c1 12767013 NKJWPBIQJXTHKK-UHFFFAOYSA-N 458.540 3.548 0 40 JHAB COc1ccc([C@@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)N(C)C)cc1 12781629 XWZKQFMXAJTWPE-HXUWFJFHSA-N 450.505 3.745 0 40 JHAB O=C(COc1ccccc1Br)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 12821326 SDCXDKYHKGQCPC-UHFFFAOYSA-N 479.396 3.592 0 40 JHAB O=C(C1CCN(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1)N1CCCCC1 12915722 SYNBBSGNHUXCBF-UHFFFAOYSA-N 486.016 3.606 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(C)n1C(C)C 12919051 ZRXAIDQUGKGMRK-UHFFFAOYSA-N 457.518 3.851 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12997186 DJLXHGYBSQCRHG-UHFFFAOYSA-N 465.447 3.794 0 40 JHAB CCc1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)c1 13056877 YTGRXGLNNOVYFQ-UHFFFAOYSA-N 454.596 3.882 0 40 JHAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)C(C)C)cc1 13073311 NBYJVXGUHPFYSL-JWQCQUIFSA-N 467.610 3.802 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 13117804 LOGMUMVBUNWDIO-SFHVURJKSA-N 477.995 3.698 0 40 JHAB CN(CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)[C@H]1CCS(=O)(=O)C1 13163365 KEYDGNYRYHMPLP-INIZCTEOSA-N 496.054 3.590 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)o1 13506623 JTIHUIZRICYKEX-HSZRJFAPSA-N 467.497 3.883 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc(SCc4ccccc4)n3C)CC2)cc1 13565107 SUMHGGAIMOHYCR-UHFFFAOYSA-N 470.620 3.878 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1 13677862 RJTKNSZCICUPJM-UHFFFAOYSA-N 481.593 3.750 0 40 JHAB CC(=O)Nc1ccc(CN2Cc3nc[nH]c3C[C@H]2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 15676375 LLAOKLVHBOMJFY-QFIPXVFZSA-N 471.483 3.630 0 40 JHAB biogenic,in-vitro Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 16013073 HVSGIYQXNBWCDH-KYALDGGBSA-N 485.971 3.812 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(OC(F)(F)F)cc4)cnc32)c(C)c1 16047562 CBAXQAKPFJXIAA-UHFFFAOYSA-N 457.412 3.736 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1C 20008503 WVXPBOBFWCMEPO-QHCPKHFHSA-N 456.608 3.900 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20012367 DPVSQJJHKOHQMJ-UHFFFAOYSA-N 486.565 3.659 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N[C@@H](C)c1ccc(Br)cc1 20021722 PDONJFKGCPIWPH-HNNXBMFYSA-N 469.401 3.700 0 40 JHAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2s1 20859504 QDIXGKHERXKKFM-UHFFFAOYSA-N 464.503 3.664 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)N1CCC(Cc2ccccc2)CC1)S(C)(=O)=O 22252132 DSLZVDVVKDDYIT-UHFFFAOYSA-N 460.596 3.585 0 40 JHAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)Nc1ccccc1C(=O)NCc1ccco1 22799504 APOARKOWLCRJMV-UHFFFAOYSA-N 489.601 3.576 0 40 JHAB CN(C(=O)CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)C1CCCCC1 22803850 ANUKMHPXWHGMBA-UHFFFAOYSA-N 485.679 3.622 0 40 JHAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)c1 23532824 FOFRGCRUOHTKMB-GOSISDBHSA-N 470.547 3.867 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(-n3cnc4ccccc43)cc2)N2CCOCC2)cc1 23742786 XNVRPKNIZUSEAN-AREMUKBSSA-N 456.546 3.837 0 40 JHAB CCn1c(CCC(=O)N2CCC[C@@H]2c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 25539976 IKSIFTUJNFRZOJ-OAQYLSRUSA-N 472.586 3.742 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccc(F)cc1 27017617 PZAKAFMICYRORB-JOCHJYFZSA-N 477.492 3.986 0 40 JHAB CCn1nc(C)c2c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(C)nc21 28304158 PYICFBDRDLPITN-UHFFFAOYSA-N 456.553 3.578 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640360 CLTXJJKMYZHFLR-QUCCMNQESA-N 478.039 3.979 0 40 JHAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCCOc1ccccc1)N2c1ccc(Br)cc1F 32640613 ZDQNTAUOXUCWHD-FUHWJXTLSA-N 485.400 3.742 0 40 JHAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC[C@H](c1ccccc1Cl)N1CCCC1 32819084 JDZNCPCGFVWNGQ-LJQANCHMSA-N 450.926 3.749 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(C[C@H](O)COCc3ccc4c(c3)OCO4)c(=O)c12 32854276 AJGNLBMWCXFNID-SFHVURJKSA-N 450.516 3.740 0 40 JHAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C(C)C)c12 32900222 VFIFQLWRMGZTJC-UHFFFAOYSA-N 456.506 3.824 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC 33322468 ODHRVCFDOKDNDL-CPNJWEJPSA-N 451.504 3.743 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 33937158 ILUCWYDJYUVILF-ISKFKSNPSA-N 492.580 3.839 0 40 JHAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)nnc12 35528768 QWPRVZAZXDCUID-UHFFFAOYSA-N 492.649 3.804 0 40 JHAB CSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 35655411 OSFSJCGCQBENMF-JOCHJYFZSA-N 480.502 3.555 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 36431234 KHIGPKWDVWWGPN-UHFFFAOYSA-N 476.558 3.899 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)cc1 38486965 KIJKDPVUHLTABH-UHFFFAOYSA-N 472.530 3.952 0 40 JHAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4cccnc4)c(=O)n31)c1ccccc1CC2 40033108 HUVNTOIHTKRZIH-LWUPDDLQSA-N 451.551 3.722 0 40 JHAB Cc1ccc(C)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)c1 41077373 RMYFRUNRAXDZOR-UHFFFAOYSA-N 492.580 3.924 0 40 JHAB CCc1ccccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 44792271 RSUIPCGJMOFPPG-UHFFFAOYSA-N 477.630 3.789 0 40 JHAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3cccc(SC)c3)co1)CC2 49543489 ILUOIDLPHOMJIM-UHFFFAOYSA-N 496.585 3.955 0 40 JHAB biogenic CCn1c(=O)c(C(=O)CN(Cc2ccccc2)Cc2ccccc2)c(N)n(Cc2ccccc2)c1=O 62585369 MKOMHOBDMQJXAA-UHFFFAOYSA-N 482.584 3.546 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCc1ccc(F)c(Cl)c1 67218710 ZXMGLQYLNTWLEL-UHFFFAOYSA-N 477.970 3.638 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(OC)c5)c(=O)n4ccn3n2)cc1 67290625 WFHVLLHKCOTWHT-UHFFFAOYSA-N 486.532 3.637 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c(OC)c1 100204457 PEICCCXUSXMWKM-POQOAFDUSA-N 452.894 3.532 0 40 JHAB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)CCCCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C 100933118 JWRQUTBOYGORNK-ZEQRLZLVSA-N 458.518 3.763 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222452962 CKINVRVBCKUCOL-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 222729719 KYUBDMMODZEBEQ-INIZCTEOSA-N 466.987 3.843 0 40 JHAB CN(Cc1ccccc1F)C(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 222860521 ONBVVXWTSJAVCT-UHFFFAOYSA-N 454.567 3.938 0 40 JHAB C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222990152 XWSSFPRRCJTZJN-SFHVURJKSA-N 472.607 3.760 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223131799 AVTLVUDFDGTUNL-WOJBJXKFSA-N 491.629 3.558 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224384858 CHJQEPCDVTXMGJ-FQEVSTJZSA-N 465.015 3.510 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224718954 TYNYSVRZZDGNPN-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(NCc3ccccc3)n2)C1 225254958 DZLAYBKTAXEOTK-JZQBQCRLSA-N 492.692 3.691 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)C2)cc1 225518969 GWSQDGFQYSNRBL-JOCHJYFZSA-N 491.613 3.964 0 40 JHAB COc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)n2)c1 225665618 OGSWILNJFBYHPE-UHFFFAOYSA-N 490.607 3.882 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](Cc3nccnc3-c3ncc[nH]3)C2)cn1 257205033 AXIWQMZIFFEYNL-LJQANCHMSA-N 468.561 3.956 0 40 JHAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)CCCC2=O)n1 257286730 PMTWNUGOBDGXNG-FQEVSTJZSA-N 484.000 3.846 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@@H]3O[C@H]21 257325321 WSLNLFCNLHKJJQ-DFTONYJCSA-N 491.588 3.620 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260723801 HONQHIHFFSEHAP-LJQANCHMSA-N 494.057 3.665 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)Cc1ccc(Br)cc1 408610109 NSRAZKHEMMXPKN-UHFFFAOYSA-N 480.211 3.834 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408643316 RGCLQMKEZWMYIH-MNUQHFOJSA-N 472.541 3.909 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 408650758 BONVZAWUYMOWIZ-SXSPYAJSSA-N 460.530 3.887 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 408662960 NASVMJHLMAMOTA-LEOXJPRUSA-N 488.540 3.808 0 40 JHAB COC(=O)C(=Cc1cc(Cl)c(OS(=O)(=O)c2ccc(C)cc2)c(Cl)c1)C(=O)OC 409059651 WEGOTKSYEXPKJG-UHFFFAOYSA-N 459.303 3.799 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 409141699 WKTRNMIFQZXQDE-UHFFFAOYSA-N 450.513 3.826 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c1OCC(=O)O 409178199 KYJVSCUFYXNFQS-CAOOACKPSA-N 490.921 3.795 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409378086 NFOPRSAUJLFSIP-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)cc3)cc2)cc1 409388309 CULNPRHGYXBYQL-UHFFFAOYSA-N 470.547 3.590 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)C(C)C)C2)cc(C)c1Cl 585286734 IANQCQNPUKQJCB-VWLOTQADSA-N 465.034 3.974 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCO[C@H](c3cccc(Nc4ncc(C)s4)n3)C2)cc1 2037834743 JQOLNKRIMBQNJL-IBGZPJMESA-N 458.565 3.555 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(C)n(C)c4C)c(=O)n32)cc1 641863 BEZSWTJENBEMAS-FJWZAKCXSA-N 495.670 3.864 0 40 JHAB COc1cc(C(=S)N2CCOCC2)cc(I)c1OCc1ccccc1 845810 HVRGJYZCRJTCHU-UHFFFAOYSA-N 469.344 3.887 0 40 JHAB CCCN(CCC)C(=O)CSc1nc2ccc(I)cc2c(=O)n1CC 2226105 TVQKRRRTJHIXET-UHFFFAOYSA-N 473.380 3.762 0 40 JHAB CCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O 2270948 DWRDEWSJRDYFKF-UHFFFAOYSA-N 482.556 3.636 0 40 JHAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 2970986 MJSYRUKAFLQRAW-UHFFFAOYSA-N 475.526 3.913 0 40 JHAB O=C(CN(CC(=O)Nc1ccc(F)cc1)C[C@H]1COc2ccccc2O1)Nc1ccc(F)cc1 3302511 QPJUFLXAOXCKPR-NRFANRHFSA-N 467.472 3.684 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(O)nc2c1 8666646 UIAGQVXPQBZWHF-DEOSSOPVSA-N 458.566 4.000 0 40 JHAB CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 8677334 VEZYTAYSYJXCCV-MGQBIDJDSA-N 498.535 3.632 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl 8686621 ITIGNSOIRBVSCY-UHFFFAOYSA-N 479.407 3.977 0 40 JHAB COc1ccc(CC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 8772419 KESHDUGCZPRIQL-UHFFFAOYSA-N 470.529 3.927 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cn4ccnc4)cc3)c2)cc1 8778708 CPQZCJHKBOPHBM-UHFFFAOYSA-N 490.585 3.695 0 40 JHAB CCn1nc(C(=O)O[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)c2ccccc2c1=O 8806116 NOBYLZSTDQWCJQ-QHCPKHFHSA-N 457.486 3.962 0 40 JHAB CC[C@@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1 9302506 GMLSOHZUBDHPAE-GOSISDBHSA-N 457.987 3.950 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(Cl)c21 9393748 HEVPFLGRVWMPKD-OFDQQQBESA-N 494.038 3.915 0 40 JHAB CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)[C@@H](C)Oc2ccccc2)s1 9405056 FLDCEMSRNWACLC-MRXNPFEDSA-N 460.581 3.776 0 40 JHAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 9425415 WQNDDDOOTRAKJB-NZSAHSFTSA-N 471.641 3.696 0 40 JHAB CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1OCC 9583470 ORHBDHMHOIYKQX-UHFFFAOYSA-N 462.568 3.920 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)nn1 9650640 MTCRFNDMHJZHMC-UHFFFAOYSA-N 471.482 3.757 0 40 JHAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9777603 GCPQJVRRROPQEG-INIZCTEOSA-N 465.501 3.967 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCc3c(C)nc4ncnn4c3C)ccc2C)c1 9782114 RYXWICAHMHSCLB-UHFFFAOYSA-N 478.578 3.730 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1ccccc1N1CCOCC1 9847648 PPVWJOZFMPZEFN-UHFFFAOYSA-N 472.589 3.524 0 40 JHAB O=C(N[C@H](c1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 9875278 JFBSSZQMFZETLR-HXUWFJFHSA-N 467.513 3.873 0 40 JHAB Cc1nc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1-c1ccccc1 9883464 HTVKTYURLKOUNI-UHFFFAOYSA-N 476.558 3.607 0 40 JHAB COc1ccc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1S(=O)(=O)NC1CC1 9954136 OAXWFKGTKIEJKT-UHFFFAOYSA-N 460.939 3.979 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1C 9974564 AIMLIZBBCVAGIO-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1F 10273658 KBYOKJNIRSQZGL-RUZDIDTESA-N 464.518 3.604 0 40 JHAB CCc1cc(O)nc(-n2nc(-c3ccco3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)n1 12007063 YWJXNNOLMFQYFX-UHFFFAOYSA-N 475.505 3.921 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12479773 INAXLHCBNOMUDJ-KDYSTLNUSA-N 499.571 3.510 0 40 JHAB COc1cc(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(Br)cc2C)cc(OC)c1 12598975 AVZATKSWUDLOKT-CQSZACIVSA-N 464.360 3.672 0 40 JHAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)NCc1ccccc1 12603275 PDRFTCBBQJBGDQ-IBGZPJMESA-N 475.574 3.545 0 40 JHAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12753756 YISHPIVZYDKLIA-RUZDIDTESA-N 469.497 3.619 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1 12755377 CJNGWJPRJNUPGH-UHFFFAOYSA-N 450.413 3.529 0 40 JHAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)sc(C)c1C 12758387 VWYOZNMGRWPQJK-UHFFFAOYSA-N 492.619 3.784 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)c1ccc(CCNS(C)(=O)=O)cc1 12763391 SVGCHHWJIUEUHU-UHFFFAOYSA-N 494.642 3.965 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C(=O)NC2CC2)c1 12911546 KCCBMOLLRLMXPR-IBGZPJMESA-N 458.356 3.734 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)C1 12943038 PAUZILGVNQQELH-QGZVFWFLSA-N 464.971 3.580 0 40 JHAB Cc1nnc(NC(=O)COC(=O)c2cc(-c3ccccc3C)nc3c2cnn3C(C)C)s1 12987634 ZDTVXISRGWXIQF-UHFFFAOYSA-N 450.524 3.943 0 40 JHAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 13108427 VUFMYZPQDAIKIG-SFHVURJKSA-N 486.615 3.829 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1F 13497467 FWEATJGMBPZABL-XMMPIXPASA-N 479.487 3.565 0 40 JHAB Cc1nc(-c2ccccc2)nc2sc(C(=O)N3CCOCC3)c(OCCN3CCCC3)c12 13693606 DNRFQCJUTUOVLB-UHFFFAOYSA-N 452.580 3.614 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12 13838871 BYULEHQBNWWNKF-AREMUKBSSA-N 453.498 3.669 0 40 JHAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2 14261097 USKGXZYTWSYYAH-KRWDZBQOSA-N 470.522 3.670 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc(OCc2ccccc2)cc1 15911234 RGOQQRVNTVHTIF-HHHXNRCGSA-N 455.514 3.988 0 40 JHAB COCCNC(=O)c1c(NC(=O)CSc2ccc3c(c2)OCCO3)sc2c1CCCC2 18551710 IDWXADVKIDGLNJ-UHFFFAOYSA-N 462.593 3.505 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)[C@H]1c1ccccc1OC 19179388 NHZXRFKNOYDZCI-PGRDOPGGSA-N 469.563 3.588 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 19500580 BUMOXCJLHYRYAS-QHCPKHFHSA-N 495.672 3.562 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1OC 20016919 IBTWQSNXDKONIL-OAHLLOKOSA-N 487.405 3.728 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)c(Cl)c1 20106763 KFMZRCYUIIQZQG-UHFFFAOYSA-N 456.923 3.841 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(C)cc1 20674553 UBHTVSSEGBNXJY-LEWJYISDSA-N 488.510 3.542 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl 20737622 VAYGHDOWFOPCDK-WMLDXEAASA-N 457.383 3.668 0 40 JHAB CC(C)CN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 21082576 VSHQJVWNELLUMV-UHFFFAOYSA-N 475.549 3.886 0 40 JHAB CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1OCC(=O)NC(C)(C)C 22109013 GPCQELDTHPFLKQ-UHFFFAOYSA-N 498.653 3.627 0 40 JHAB CC(=O)N1C[C@@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21 22226807 QIMHGANADSEHNB-SANMLTNESA-N 455.558 3.734 0 40 JHAB CN1C(=O)N(CC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)C12CCCCC2 22232630 DGGSWZHIJNRIDV-UHFFFAOYSA-N 485.588 3.812 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22415651 UFVOCAYKVXLOKC-INIZCTEOSA-N 463.987 3.519 0 40 JHAB O=C(c1ccccc1)N1CCN(Cn2nc(-c3cccs3)n(C[C@H]3CCCO3)c2=S)CC1 23408837 WJHVJDZHFBBMER-LJQANCHMSA-N 469.636 3.737 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC 25693316 OHZAXUMDYYYQQE-VSDWSMLSSA-N 465.550 3.709 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)NC(=O)Nc1ccc2c(c1)OCO2 25797374 LUTVOTFIQAUKEQ-UHFFFAOYSA-N 450.398 3.818 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3sc(C)nc3-c3ccc(F)cc3)CC2)c1 32991102 GISGNBKDXVLAOQ-UHFFFAOYSA-N 487.622 3.950 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 32995880 IIWQFQMFWAXZLA-HXUWFJFHSA-N 498.988 3.657 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nc2c3cc(OC)ccc3n(C)c2c1=O 33287485 NFDDETCGDBOFLY-UHFFFAOYSA-N 452.536 3.656 0 40 JHAB Cc1cc(C)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)c1 35087128 ULEHMTZNKOCVNB-UHFFFAOYSA-N 451.592 3.710 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 35169282 UKWSOHZQRIEJFL-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB COc1ccc(-c2nc(C(=O)N3c4ccccc4CC[C@@H]3C(=O)N3CCN(C)CC3)cs2)cc1 36397974 ZPQZHEWDQOEWFD-HSZRJFAPSA-N 476.602 3.554 0 40 JHAB CSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 41157659 WYQXAKSATMQYJT-LJQANCHMSA-N 454.983 3.818 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3[nH]ncc3c2=O)cc1Cl 51316597 HCXHJDKORDIVMA-UHFFFAOYSA-N 459.890 3.641 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1 57327571 NGPKGRQQMGZFRB-UHFFFAOYSA-N 468.362 3.743 0 40 JHAB O=C(Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n2c1=O)c1cccc(Cl)c1 64860628 WCJZHNVAEHVZRF-UHFFFAOYSA-N 462.868 3.535 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)c1C 67218310 CKJBGQLBRUQBBQ-UHFFFAOYSA-N 453.951 3.801 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc3cc(C)[nH]c3c2=O)cc1 67237162 PXLDSXBHIVAVCR-UHFFFAOYSA-N 491.592 3.911 0 40 JHAB Cc1ccc(C)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3F)c2C)c1 67323237 VMPMVWJEBFMZEG-UHFFFAOYSA-N 460.307 3.996 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1OC 67689788 GXGNNVWZNFZRNC-UHFFFAOYSA-N 481.599 3.932 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@@H](C)Oc4ccc5c(c4)OCO5)C3)cc2n1 72341290 ORNLWOYGVYMVDQ-KGLIPLIRSA-N 476.455 3.823 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 100399152 PALNRDLUJQCCEN-QWAURFOWSA-N 490.556 3.969 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)c3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1 103281994 HOMYAHGTCQRRCA-VAMGGRTRSA-N 493.677 3.835 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cc(Cl)ccc2Cl)C1 139074668 PKFFMHNCXJBUBF-NQBHXWOUSA-N 464.353 3.624 0 40 JHAB CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1 197605477 UHRLMWRLRGECPE-INIZCTEOSA-N 488.382 3.592 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 222569912 OEEYLGOBELLMLM-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 222619548 QPSBRNVLVOZTBS-OAHLLOKOSA-N 451.336 3.747 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](CC(C)C)c1ccccc1 222873709 SIRPUWAKOBNQLP-HSZRJFAPSA-N 474.623 3.552 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223011200 JAGYLWCPNIQNMJ-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@@H](C)C(=O)NC1CCCC1 223783184 ADQHMWIAKATVIZ-FQEVSTJZSA-N 475.589 3.847 0 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CCC[C@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500629 ZDYCZYXJKQFZOO-FYYLOGMGSA-N 468.602 3.713 0 40 JHAB CN(C)c1cc([C@H]2CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccc(F)cc4)CC3)C2)ccn1 257301169 RXGUPORXGXUQNV-QFIPXVFZSA-N 466.601 3.864 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3CC(=O)N(CC(=O)O)c3ccccc3)O[C@H]21 257305085 SOJOWDLPZOZXLP-UGCAPWQASA-N 480.561 3.505 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NCC(C)C 260905994 PSFKDTWFIZEORN-JOCHJYFZSA-N 487.666 3.585 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 261029195 WYSXCUGVNWAXIW-GMAHTHKFSA-N 487.666 3.792 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408561339 HZEREVKBHMTZMX-INIZCTEOSA-N 480.970 3.565 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c1 408584379 OWVRVVQOUNWGAU-UHFFFAOYSA-N 453.520 3.772 0 40 JHAB COc1cc(OC)cc(-c2nc(S/C(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)C(=O)O)n[nH]2)c1 408633085 LJMYOTHDIZMOMX-LSCADSNKSA-N 479.518 3.588 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)c(OC)c1 408654421 BNUSUSDBORQTGB-MRXNPFEDSA-N 488.496 3.857 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c1 408675263 GYWXXTSEHCCXJL-UHFFFAOYSA-N 474.510 3.970 0 40 JHAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2ccc(F)cc2)CC1 408704483 OEFPODUONKIHSB-UHFFFAOYSA-N 453.539 3.617 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408829644 OPWZBCNRQMJTLA-FGGAIWKESA-N 464.612 3.829 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1cccc(F)c1 409245867 ACKFHDZEOVFKPL-VIZOYTHASA-N 451.273 3.969 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)c(Br)cc1O 409364254 WPCUIMAQKCSVKY-MFOYZWKCSA-N 483.384 3.848 0 40 JHAB O=C(CN1C(=O)C(=O)c2ccccc21)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 409373513 WXIZZZKXLUTWAQ-UHFFFAOYSA-N 473.554 3.725 0 40 JHAB CCCN1Cc2cccc(NC(=O)COCC(=O)Nc3cccc4c3CN(CCC)C4)c2C1 519233943 CPPYZPHGOGWWEQ-UHFFFAOYSA-N 450.583 3.732 0 40 JHAB Cc1nccn1CCC(=O)N1CCC2(CCCCc3ccccc3OC[C@H](C)NC2=O)CC1 643562850 SHINJSHUPMUFRB-FQEVSTJZSA-N 452.599 3.501 0 40 JHAB COCCN1CCCCCCN(C(=O)COC)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583301 OJONWXCAUVFHCC-DEOSSOPVSA-N 482.621 3.814 0 40 JHAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cncnc3C)CC2)C1=O 2037884838 ZAPNMWGYEGLJHS-UHFFFAOYSA-N 450.583 3.661 0 40 JHAB Cn1c(=O)c2c(nc(SCC(=O)c3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 827971 RQUYCVCPYVPUBD-UHFFFAOYSA-N 489.384 3.764 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 879402 PCBYTACHKQUPKI-UHFFFAOYSA-N 498.624 3.987 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 902359 LKYWPUHSYDWSIP-UHFFFAOYSA-N 488.591 3.569 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1C 903486 UPBUYTCLJZHZJP-JOCHJYFZSA-N 460.582 3.828 0 40 JHAB CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)o1 905488 DNHSJRVREPCJNY-UHFFFAOYSA-N 495.026 3.829 0 40 JHAB O=C(CN(C(=O)CSc1nnc(COc2ccccc2)o1)c1ccc(F)cc1)NC1CCCC1 919915 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O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 11004494 XQTHAXXMULQCLE-UHFFFAOYSA-N 478.549 3.701 0 40 JHAB CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1 12545371 WDGNQTPGUDWJTM-UHFFFAOYSA-N 459.587 3.645 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CSc2ccc(Cl)cc2)c1 12691700 QZTHVZTWUIZIAL-UHFFFAOYSA-N 471.000 3.645 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4c(c3)OCCO4)CC2)cc1 12758277 UCPCKQXIYQXPRL-UHFFFAOYSA-N 472.607 3.641 0 40 JHAB CCOC(=O)CN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1cccs1 13505927 JYQSAMBDNLCJCW-HSZRJFAPSA-N 486.615 3.810 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)c1 13506948 JZULNPFYZWWVAL-DEOSSOPVSA-N 495.601 3.908 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 14071341 PSUMWJSDEVHAII-UHFFFAOYSA-N 467.385 3.514 0 40 JHAB CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 14795681 OFPKOYMQPYNARK-UHFFFAOYSA-N 460.559 3.679 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1C1CCCCC1 16020251 JBONLAHGEHZHAV-NLJXWPIHSA-N 486.547 3.603 0 40 JHAB O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(I)cc1C(=O)O 16450503 NOVASBOZOBJXME-UHFFFAOYSA-N 490.706 3.535 0 40 JHAB CCn1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839164 CNVXYZBWRQRKKD-UHFFFAOYSA-N 493.970 3.909 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1F 17121060 MLYVMJACFPGGCL-UHFFFAOYSA-N 472.976 3.785 0 40 JHAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1OC 17728357 SKNNGGVCQGZTQL-OAQYLSRUSA-N 454.523 3.865 0 40 JHAB CCOc1cc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2OC)cc(Br)c1OC 21338125 LPUXSNYNAYMASS-ZDUSSCGKSA-N 466.328 3.899 0 40 JHAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1c2ccccc2SC[C@H]1c1ccccc1 23054905 PEHSDRYVNJRVJH-QFIPXVFZSA-N 495.626 3.513 0 40 JHAB Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1 23181086 HGLRDTXLZTWWLJ-BWKNWUBXSA-N 476.646 3.741 0 40 JHAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(OCc2cn3ccccc3n2)cc1 23562091 SOUVRHHQMRDTJU-RUZDIDTESA-N 474.536 3.856 0 40 JHAB O=C(CCc1ccccc1O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 26984076 CNSKWBGQXUWBAM-UHFFFAOYSA-N 476.904 3.530 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCCn3c(C)csc3=O)c2)cc1 32748100 FEPUEJXTTBJFBH-UHFFFAOYSA-N 475.592 3.755 0 40 JHAB CCc1nn2c(=O)cc(CN3CCc4cc(OC)c(OC)cc4[C@H]3c3cccs3)nc2s1 32753362 CTDHMJMBDACRRR-QFIPXVFZSA-N 468.604 3.940 0 40 JHAB O=C(c1cccnc1N1CCOCC1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 32809517 GIPSDVFXOTYBHF-UHFFFAOYSA-N 466.582 3.744 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 33363803 BJLJJXNMOJPZPA-UHFFFAOYSA-N 481.622 3.822 0 40 JHAB CCOC(=O)/C(=C/c1ccc2c(c1)OCCO2)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1 33474384 AGBMTNZQQLNCOD-LDADJPATSA-N 478.530 3.681 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C 34870102 XIJNDWDARORDJF-CVEARBPZSA-N 463.527 3.826 0 40 JHAB O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38754941 IEADDKCIBRBFHD-UHFFFAOYSA-N 469.445 3.998 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 38756950 NMCSXYJWILEWDB-HNNXBMFYSA-N 450.963 3.999 0 40 JHAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 38757075 WSAJDUIKOPVYHZ-JOCHJYFZSA-N 454.548 3.657 0 40 JHAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccccc1CN1CCCC1 40118668 LMDMVSXDMODIHH-NDEPHWFRSA-N 474.605 3.678 0 40 JHAB COc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1 41086121 ZIMNSCFVJKZQMN-UHFFFAOYSA-N 454.537 3.799 0 40 JHAB CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1OC 41089558 IJXBJRGIEUQATO-OAQYLSRUSA-N 491.500 3.758 0 40 JHAB CC(C)CCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O 57426654 OIDDLCMZRBUFNE-UHFFFAOYSA-N 450.358 3.672 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1 67236679 VAVLTDFCDIXYDZ-UHFFFAOYSA-N 450.520 3.770 0 40 JHAB CC(C)n1cnc([C@@H]2CN(Cc3ccccc3)c3ccc(C(=O)N4CCCN(C)CC4)cc32)n1 96156373 YDXRHQRLZZVTQE-XMMPIXPASA-N 458.610 3.789 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 97996355 PIUGMAQTYSBLNT-LICLKQGHSA-N 478.357 3.576 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C(C(=O)Nc2ccccc2)=NN3c2ccc(C)cc2)cc1 100982844 GSKSIMHTEPVOHS-UPVQGACJSA-N 468.513 3.767 0 40 JHAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 102845462 HXUKEERLRLKYTD-DHIUTWEWSA-N 451.517 3.581 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218214510 DIXWDGPGIYLHIY-ROUUACIJSA-N 481.364 3.501 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222949212 DSBDBUUAMHABSA-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccccc1 223138010 DSCOUVSSNTYBOR-UIOOFZCWSA-N 475.662 3.853 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cccc(Cl)c2)cc1 223837045 BTQYWAPMEMTWTQ-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 224106597 JOLBNVZRFIBRIL-FQEVSTJZSA-N 465.015 3.694 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1nc(-c2ccccc2)no1)S(C)(=O)=O 224529310 KRXHYJIXVSHGQM-UHFFFAOYSA-N 462.959 3.561 0 40 JHAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1 224635263 FLUOZGONQKTJAP-UHFFFAOYSA-N 462.637 3.567 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccc(F)cc1 224756796 QMYJTAQMUPNIRP-UHFFFAOYSA-N 456.539 3.739 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224770660 WMSFOQUKTCVAEL-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 225207654 BCERAAFVYZYZTA-QFIPXVFZSA-N 479.687 3.573 0 40 JHAB COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225967342 DSAOGUWCNIHHOE-UHFFFAOYSA-N 480.613 3.870 0 40 JHAB CCOC(=O)[C@]1(C)N[C@H](c2ccc(C(C)C)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 227144934 UEEXJQRKSQZHIF-PIXQIBFHSA-N 450.535 3.591 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4C)n3)C2)CC1 257229712 FZFFKTFZMCVQMV-HXUWFJFHSA-N 466.582 3.558 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@@H]3O[C@H]21 257234952 GVTMBFJXEGBPOX-XNPFDXIYSA-N 491.588 3.620 0 40 JHAB COc1ccccc1C(=O)N(C)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257258911 KWBHONIJKSGJMK-OVOQSFEDSA-N 453.579 3.765 0 40 JHAB O=C(O)c1cnc(N2CCN(CCOc3cccc(Cl)c3)CC2)nc1CCc1ccccc1 257262545 LLWBFDUXXWNQHW-UHFFFAOYSA-N 466.969 3.814 0 40 JHAB CN(Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)C2(C)CCN(Cc3ccccc3)CC2)C1 257269249 MPFCJPKURYKDCI-HHHXNRCGSA-N 453.602 3.523 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2cc(Cl)ccc2OC)cc1OC 260899654 PGQFVPAIUALAGF-OAHLLOKOSA-N 485.002 3.722 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 408556916 KVZHYYYYKWTINE-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408660691 BWFVEAFZVBOUNG-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1Br 408673295 ZRJCDHLXVUKAFM-INIZCTEOSA-N 459.340 3.909 0 40 JHAB COC(=O)c1cc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Cl 408681283 RIIQPFOEOIOJMS-UHFFFAOYSA-N 459.351 3.965 0 40 JHAB COC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)sc2c1CCCC2 408702822 OSVXUFIGRRBTLG-UHFFFAOYSA-N 492.619 3.849 0 40 JHAB Cc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1 408927108 SNWWUQKZOVJNRW-UHFFFAOYSA-N 467.566 3.678 0 40 JHAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21 409125097 MNEREPTYNIGCBZ-KQWNVCNZSA-N 493.585 3.909 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409135333 YKDLFFZGPPKHJA-LZYBPNLTSA-N 477.878 3.747 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)cc1 409155461 ISDIKAOCOXCCCF-ZROIWOOFSA-N 498.298 3.958 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 409170617 VTOPSNMCKCYGEE-OAQYLSRUSA-N 495.605 3.768 0 40 JHAB Cc1ccccc1CN(CC(=O)NCCCOC(C)C)S(=O)(=O)c1ccc(Cl)cc1 409321015 DEYWKGYWAYTXLN-UHFFFAOYSA-N 453.004 3.771 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 409347238 NEWKVXWPHZGOEN-SXGWCWSVSA-N 494.447 3.721 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)C1 521241760 CSRJLQJVIARHKX-QFIPXVFZSA-N 463.553 3.506 0 40 JHAB Cc1c(CC(=O)NCC[C@@H]2C(=O)Nc3ccccc32)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 526052410 DOZJVLHGPJDCSI-SFHVURJKSA-N 460.530 3.990 0 40 JHAB C[C@]1(c2ccc(CNC(=O)c3cc(-c4ccccc4)n(-c4ccccc4)n3)cc2)NC(=O)NC1=O 586819635 IVYNAUBEBQKTHY-HHHXNRCGSA-N 465.513 3.524 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)COc2ccccc2)Cc2ccccc21 643559155 OFNVZBWDMVWNLJ-UHFFFAOYSA-N 472.589 3.748 0 40 JHAB Cn1nccc1C(=O)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571296 DKVQTIPXLLUPMI-NRFANRHFSA-N 480.609 3.527 0 40 JHAB O=C(c1cnc2ccccc2n1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643578566 GMBIWKIJCULZGM-UHFFFAOYSA-N 474.605 3.909 0 40 JHAB CC(C)NC(=O)c1cc2ccc(OC(=O)c3ccccc3I)cc2oc1=O 937093 QHVDPUAMCHVQIF-UHFFFAOYSA-N 477.254 3.755 0 40 JHAB COc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1OC 1373604 LQMSZEYORSNTKY-UHFFFAOYSA-N 476.581 3.532 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)cc1)c1ccncc1 1508275 BKEZIKIRBKPLOA-UHFFFAOYSA-N 458.499 3.814 0 40 JHAB CCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)[C@H](c3cccc(OC)c3)N12 2181274 OLZASYQVHPLMIC-NRFANRHFSA-N 462.506 3.560 0 40 JHAB CCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1 6089820 XABFIUFWPKDFJF-UHFFFAOYSA-N 471.604 3.584 0 40 JHAB Cc1ccc(C)c(Cn2c(=O)n(CC3CCC(C(=O)N4CCOCC4)CC3)c(=O)c3sccc32)c1 8605893 BIEALJKDEBHLEC-UHFFFAOYSA-N 495.645 3.555 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 8657579 WLJFIYCMSRXRSE-OAQYLSRUSA-N 481.626 3.614 0 40 JHAB CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8772058 RCJVJLUYNLFGOS-SCTDSRPQSA-N 478.615 3.566 0 40 JHAB biogenic Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc12 8965895 FWGMXYPFATVTLQ-UHFFFAOYSA-N 455.515 3.680 0 40 JHAB O=C(CCc1ccccc1F)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9203462 XPMCVIJTNBNVIR-UHFFFAOYSA-N 456.495 3.969 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 9208222 OZONBHTUHAJMAV-UHFFFAOYSA-N 474.586 3.620 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)NC(=O)N[C@H]1C 9284666 MMRPDQKJYJIGIM-ZDUSSCGKSA-N 487.969 3.850 0 40 JHAB COc1ccc(Br)cc1CN(C)CC(=O)N[C@@H](c1ccccc1)c1nccn1C 9313676 ZFTVVWMLBWMFAH-NRFANRHFSA-N 457.372 3.529 0 40 JHAB Cn1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(-c2ccc3c(c2)OCCCO3)n1 9339414 ZJWAFNCCUYNVGX-IQGLISFBSA-N 460.534 3.994 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COCc3nc4ccccc4s3)cc2)n1 9367500 YHBDSTASJVMLCD-UHFFFAOYSA-N 483.575 3.659 0 40 JHAB COc1ccc2oc(C(=O)OCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)c(C)c2c1 9389948 FYDUUUHYYBWFSI-UHFFFAOYSA-N 457.504 3.502 0 40 JHAB Cc1ccc(CNC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)cc1 9405301 VXEDAUUTOFXGQP-UHFFFAOYSA-N 465.966 3.605 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 9468743 PKJKZJPOLANYEV-UHFFFAOYSA-N 498.012 3.807 0 40 JHAB CN(C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3Cl)sc2c1 9472142 HMPFSKCPLBNSEA-UHFFFAOYSA-N 460.364 3.871 0 40 JHAB COc1ccc(-c2nc3scc(CCNC(=O)/C=C/c4ccc(OC)c(OC)c4)n3n2)cc1 9568956 WXHWXYQMDFEJIT-VZUCSPMQSA-N 464.547 3.856 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9588225 IELGPXWPDVSATG-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)cc2)cc1 9613471 QJAADDCGVVUXBB-KRWDZBQOSA-N 474.579 3.832 0 40 JHAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1C1CCCCC1 9616989 KTJPUTTXBMORAU-UHFFFAOYSA-N 484.548 3.626 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)Nc1cccc(Cl)c1Cl 9634581 XNTAOTGDNFLIQX-UHFFFAOYSA-N 483.732 3.636 0 40 JHAB O=C(CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 9635322 SXJZZKQFFKWOGJ-UHFFFAOYSA-N 479.892 3.788 0 40 JHAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccccc3C(=O)NC3CC3)s2)cc1 9672504 LAWGSALDGXZELA-UHFFFAOYSA-N 455.565 3.913 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)cc2)C1 9789059 ONFIVYAOQZPQOW-HZPDHXFCSA-N 489.667 3.888 0 40 JHAB COc1cc(/C=C/C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)cc(OC)c1OC 9829278 SPTFYYVKZKLKGL-AATRIKPKSA-N 470.503 3.675 0 40 JHAB Cc1nc(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 9949917 RJMKITXJUWLHGW-MRXNPFEDSA-N 453.655 3.667 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 10850592 XQWGUOFYZUSMJU-UHFFFAOYSA-N 454.474 3.561 0 40 JHAB CCn1c(SCc2cc(=O)n(C)c(=O)n2C)nnc1-c1cc(-c2ccccc2)nc2ccccc12 11218752 SQVSMMZDENTWGU-UHFFFAOYSA-N 484.585 3.870 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3nc(OC)cc(OC)n3)nc3ccccc32)cc1 11307456 RRFZPOAPCNLWMZ-UHFFFAOYSA-N 451.508 3.572 0 40 JHAB Cc1ccc(S(=O)(=O)c2ccc(N3CCC(C(=O)OCc4ccccc4)CC3)nn2)cc1 12415930 NSORRWGZKHXPIN-UHFFFAOYSA-N 451.548 3.578 0 40 JHAB COc1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@H]2CCCO2)ccc1NC(C)=O 12467962 MGPXMIKEKZBVSK-LJQANCHMSA-N 482.562 3.772 0 40 JHAB Cc1ccc(I)c(NS(=O)(=O)c2cccc(NC(=O)C(C)C)c2)c1 12526431 UDMWESOHQJGWMC-UHFFFAOYSA-N 458.321 3.995 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](C)Oc4ccc(Cl)cc4)CC3)n2)cc1 12805351 KWVRQFMHCUZLCM-MRXNPFEDSA-N 456.930 3.510 0 40 JHAB CCOc1ccc(CN(C)CC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1 13095338 AHKIRZHBVKSTEV-STZFKDTASA-N 471.554 3.509 0 40 JHAB C[C@@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13110088 HLFUWDJQDSKPHB-CYBMUJFWSA-N 484.047 3.640 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)Nc1ccccc1-c1ccccc1 13117358 CRYBXZSHZXVEPP-GOSISDBHSA-N 493.585 3.643 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCSCC3)c(=O)[nH]c2c1C 13511657 YFAHFHYWNZMJFB-QHCPKHFHSA-N 460.607 3.512 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Br)cc1 13572429 ZYPMQDYXPQGRIY-DZGCQCFKSA-N 463.422 3.931 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 13579175 BYAFJRRNIFPOBE-INIZCTEOSA-N 458.470 3.772 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(Cl)cc2)cc1 13670238 AQHNBJOHCNKUAA-UHFFFAOYSA-N 494.057 3.782 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)NCc1ccc(OC)cc1 13956419 IFDVJGOLFILLRY-UHFFFAOYSA-N 467.595 3.513 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2cccc(Cl)c2Cl)cc1 14154284 ZONPOIQBKLYVAJ-OAHLLOKOSA-N 457.379 3.792 0 40 JHAB O=C1C(=O)N(Cc2cccs2)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 14242625 TUQTYZMUCKVSSU-UHFFFAOYSA-N 457.527 3.540 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1Cl 14270751 GSSYELOOVWAHGT-UHFFFAOYSA-N 461.712 3.783 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCC(C)CC1 14396481 BXKCLVYRSDTCTO-UHFFFAOYSA-N 499.633 3.994 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4nc(C)sc4c3)c2)CC1 14496464 NFOMCZPNKUOWNK-UHFFFAOYSA-N 479.027 3.837 0 40 JHAB CCn1cc(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c2ccccc21 15019781 XERGVOZYHVDURV-UHFFFAOYSA-N 483.619 3.731 0 40 JHAB CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(OC)c(OC)c2OC)CC1 15084152 VTCSHKNIDKIWCL-UHFFFAOYSA-N 477.945 3.897 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)NC(C)C 15589836 BQVVXDXWZIGZRJ-IBGZPJMESA-N 474.579 3.521 0 40 JHAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc(OC)c1OC 16031450 GFHAASLYPJJUBP-QFQXNSOFSA-N 491.588 3.925 0 40 JHAB biogenic CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 16513634 HIDNINNZEQJAEI-UHFFFAOYSA-N 463.559 3.569 0 40 JHAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011725 QJDCIECMDVISDC-UHFFFAOYSA-N 489.879 3.650 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 17161625 PNPAVIJGOSKGDV-AWEZNQCLSA-N 457.504 3.677 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)N1CCCN1[C@@H]2c1ccc(Br)cc1 19171574 SRCXNUZLSXTUNZ-KSZLIROESA-N 491.183 3.747 0 40 JHAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OCCC(C)C)cc1 19817784 YDWHIEPHOJDWTJ-RPWUZVMVSA-N 463.578 3.876 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 19933319 IQEQOCGTSWJJFK-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(C)c2)c2ccccc21 20573886 LTMYPTBKGVMZHK-SANMLTNESA-N 473.554 3.922 0 40 JHAB COc1cc(-c2nc(CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cs2)cc(OC)c1OC 20763480 XYUGVKPEXJHYJG-QFBILLFUSA-N 459.612 3.759 0 40 JHAB biogenic CC[C@@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 21634577 ATVZCRTVCLVUGU-PKOBYXMFSA-N 478.545 3.828 0 40 JHAB O=C(OCc1cn2cc(Cl)ccc2n1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 22063769 WPJFOKIWHPBUDP-UHFFFAOYSA-N 458.927 3.826 0 40 JHAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)n2)C1 22325326 IVPYLDMKTCBQGY-OKILXGFUSA-N 471.652 3.979 0 40 JHAB CCCOc1ccc(/C=C/C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1OCC 22620091 KYKRKXXEOCFCTR-UFSNDUKISA-N 499.585 3.774 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc(CN4CCOCC4)nc4ccccc34)ccc21 23081974 AAIGHUHYKOECJG-KRWDZBQOSA-N 476.602 3.735 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(N3CCC(C(=O)Nc4ccccc4O)CC3)c2c1C 23968187 VYHGCQDODSFHFA-UHFFFAOYSA-N 481.622 3.701 0 40 JHAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23983177 RTDRIXZJNSXCTH-UHFFFAOYSA-N 490.558 3.886 0 40 JHAB NC(=O)[C@H]1C[C@@H](O)CN1c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCCC3 24773298 HGKNPCZCDHJFKC-CZUORRHYSA-N 475.039 3.941 0 40 JHAB CCC(=O)c1ccc(OC[C@H](O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1 24838198 HBKMAQHYFOAQFM-IBGZPJMESA-N 478.636 3.771 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(-c2ccn[nH]2)c1 24894252 OXLPQZWPHNEDFI-UHFFFAOYSA-N 454.552 3.902 0 40 JHAB COc1cc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(C(=O)N(C)C)cc1OC 25213986 XVTQLEOIVAZLBJ-UHFFFAOYSA-N 451.479 3.812 0 40 JHAB O=C(Nc1ccc(N2CCCCC2)nc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 25243952 FZZWDUMGKNXMRT-UHFFFAOYSA-N 494.573 3.531 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccccc1 25690299 BJBPXCDTDPLSHK-UHFFFAOYSA-N 462.637 3.923 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 35152042 OPFRNKXEIYUUDY-AWEZNQCLSA-N 457.531 3.668 0 40 JHAB CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 44359213 ZFKULARHDMBLEI-QGZVFWFLSA-N 485.787 3.696 0 40 JHAB CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)N(C)Cc3ccc4cc(OC)ccc4c3)ccc21 45447458 VTQFYYCKYSOISO-UHFFFAOYSA-N 473.529 3.702 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)c2c(c1=O)CCCC2 46027530 OTLCMHXZUFANJR-UHFFFAOYSA-N 453.564 3.927 0 40 JHAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67286968 KOYBCBBXWLWGPQ-HSZRJFAPSA-N 472.655 3.530 0 40 JHAB Cc1cc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)cc1Br 72414562 IHOAHYXTFZJOAN-UHFFFAOYSA-N 475.411 3.880 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(C4CCN(C(=O)OCC)CC4)CC3)C2=O)cc1 100227736 HSLRCLAWBIQDBK-QHCPKHFHSA-N 471.598 3.688 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100397748 FCIJWTDTDAOLCX-HIPXSWCWSA-N 458.514 3.868 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1Br 104798317 MPYMANNOUOFLRL-UHFFFAOYSA-N 451.264 3.873 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)CC1 107744475 KQGBTUWOYHEXBD-IZZDOVSWSA-N 487.025 3.934 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C 107836034 UGNQATQUTJRDQS-SFHVURJKSA-N 450.008 3.747 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)c1 108602164 MIQADULBRQZGCO-OEAKJJBVSA-N 485.496 3.804 0 40 JHAB Cc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 113949268 UTUVYBWOPKPVGE-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc12 222631464 LRXYQQJNJYTIJN-CYBMUJFWSA-N 468.453 3.942 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)C)cc4)no3)ccc21 223619728 QEWLJPCHHQXTJV-UHFFFAOYSA-N 468.579 3.980 0 40 JHAB CC(=O)Nc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 224810371 KZZYLMSBSYITIF-UHFFFAOYSA-N 486.362 3.856 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1)Nc1ccccc1 225500789 OEWCJGWTAAFOJI-JWQCQUIFSA-N 468.586 3.938 0 40 JHAB CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225800810 ULVNBEOGZFZLAS-UHFFFAOYSA-N 455.001 3.858 0 40 JHAB O=C(CCc1nc(-c2cccc3ccccc23)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225829679 PTFNFWXHBSTRTC-UHFFFAOYSA-N 470.529 3.896 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225941705 OOIICMDUDQEHBS-UHFFFAOYSA-N 480.586 3.962 0 40 JHAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCOCC1 257249933 JKIDFUCALYZILL-AREMUKBSSA-N 486.996 3.656 0 40 JHAB O=C1O[C@@]2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)C2)CN1CCc1ccccc1 257285391 PGWOQQCAAMUMJG-RUZDIDTESA-N 452.526 3.540 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)c1 257316583 VGEKWVJPAIPFPC-FQEVSTJZSA-N 460.534 3.849 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 408535302 VSSOKWPGKCEABW-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1C 408594389 QFFRQTKZUAPXFH-MRXNPFEDSA-N 470.422 3.626 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408641483 LWVIVHZHZOJSHQ-HDRMWAHZSA-N 496.563 3.819 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408643319 RGCLQMKEZWMYIH-NUEVYEGOSA-N 472.541 3.909 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1 408668646 VGUNHGYDJMHPEC-NPFVIJTESA-N 464.518 3.806 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408701617 BCRKNTRPJUXWAG-RMKNXTFCSA-N 481.662 3.887 0 40 JHAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C[C@H]1Oc2ccccc2NC1=O 408969371 MUVOUOGTVARYNN-HXUWFJFHSA-N 453.882 3.686 0 40 JHAB Cc1ccc(OCc2nn(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(=S)o2)cc1 409172639 DYXGDTKIMLKFOE-UHFFFAOYSA-N 458.565 3.771 0 40 JHAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)c(C)c1 585270907 DMSYCNIOSHPPPH-MUUNZHRXSA-N 468.638 3.810 0 40 JHAB COC(=O)c1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2352296 GPLOYPKJFQKXHA-UHFFFAOYSA-N 465.513 3.915 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3165980 NFHWRAOAGTWFKP-UHFFFAOYSA-N 479.917 3.716 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)n1-c1ccc(C)cc1 3293051 WYCMQVZYWMEJFU-QZTJIDSGSA-N 452.580 3.979 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl 3365375 OPNZOWUKDQYPAB-BUHFOSPRSA-N 480.952 3.796 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1cccs1 6489324 PQILMIYQAQZTME-FIWMFUAISA-N 488.590 3.703 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 8399168 VUAMTEUBUDMDQL-SRKIZSPNSA-N 452.601 3.983 0 40 JHAB Cc1cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c(C)n1Cc1ccc(F)cc1 8647659 TXWCGAGCCORQCU-UHFFFAOYSA-N 462.477 3.705 0 40 JHAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8753738 NNAIQKUPLXHXPU-UHFFFAOYSA-N 454.504 3.544 0 40 JHAB O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NC[C@H]1CCCO1 8822863 RFEGCNVXGZZOLE-SNVBAGLBSA-N 491.820 3.594 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C 8968180 WCPARFFXPNMIBW-IBGZPJMESA-N 469.581 3.698 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1 8995133 QJAZBQRTRLJMRN-AREMUKBSSA-N 492.551 3.785 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)NCc1ccccc1 9056263 IWWFVOUDTNJXQN-UHFFFAOYSA-N 463.559 3.853 0 40 JHAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1 9156055 ZXFSNGFPXMTNQZ-OAQYLSRUSA-N 458.580 3.856 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263655 HQEJQJQRMXYKNW-UHFFFAOYSA-N 467.551 3.556 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cc(Cl)cc(Cl)c1 9283447 HOHGKIFRKVBKOG-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB CC(C)(C)c1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(Br)c4)nc32)cc1 9296878 BIPCMMNOWCULJX-UHFFFAOYSA-N 466.339 3.935 0 40 JHAB CC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328808 GRJGUDXPNQSQTQ-LJQANCHMSA-N 469.542 3.596 0 40 JHAB CSc1nc2nc(C)c(CC(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)c(C)n2n1 9546693 ZCPXQSXWAREKFP-UHFFFAOYSA-N 462.583 3.629 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2Cc2cccs2)cc1 9712163 ANUBXLZHUANLDE-UHFFFAOYSA-N 480.575 3.775 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1cccs1)c1ccc(Br)cc1 9741185 SUWXVLZRBURDNV-OAHLLOKOSA-N 476.395 3.597 0 40 JHAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9752720 IHNMQRWQBTWUOX-QGZVFWFLSA-N 487.603 3.527 0 40 JHAB COc1ccc(OC)c(COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1 9824188 AKSMVWSOPVVPBQ-UHFFFAOYSA-N 471.531 3.895 0 40 JHAB COc1ccc(C(=O)N[C@H](C)C2CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9876498 RPZATWVBICDRDZ-GFCCVEGCSA-N 453.358 3.787 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 9886545 FNOVVGLJIXTCKB-UHFFFAOYSA-N 474.586 3.784 0 40 JHAB CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 9891828 UDDQDGZSEXDIBX-NJNPRVFISA-N 488.606 3.603 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1 10041220 DUQQGUFQUPQRQF-JTQLQIEISA-N 462.163 3.517 0 40 JHAB CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 10249672 DWHUHGURRPXLBF-UHFFFAOYSA-N 467.529 3.649 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4nccs4)CC3)c2)c1 10504025 SQBWHSMOUREFJO-UHFFFAOYSA-N 456.593 3.523 0 40 JHAB CC(=O)N[C@@H](CC(=O)OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccccc1 11343009 UEVSECGYTLRJAJ-UPVQGACJSA-N 458.514 3.964 0 40 JHAB O=C(Cn1c(=O)n2nc(-c3cccs3)nc2c2c3c(sc21)CCCC3)NCc1ccco1 12391776 RUABAMCGBFQTRN-UHFFFAOYSA-N 465.560 3.622 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 12481592 IZRSSFIWNAHVHN-PMACEKPBSA-N 481.559 3.957 0 40 JHAB biogenic,in-vitro COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(-c3nc(C)no3)cc2)c1 12584770 NNRHXTLLTJMIAM-UHFFFAOYSA-N 480.502 3.812 0 40 JHAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1=O 12692902 WXNSEUGYXANKKV-QFIPXVFZSA-N 474.439 3.617 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)c1cccc(Cl)c1 12782002 WGNYRWBQCFYOQS-MPBGBICISA-N 464.747 3.747 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc([C@H](C)Oc2ccc(F)cc2)o1 12877529 JDVDWKLWMGNDSV-VIFPVBQESA-N 467.500 3.858 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccccc1OCc1ccc(F)cc1 12910996 QWTJOAKYJWKBGA-OAQYLSRUSA-N 485.581 3.850 0 40 JHAB CC(C)N(C(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)C(C)C 12974448 QEGGYMSJSWQOAX-HXUWFJFHSA-N 455.580 3.759 0 40 JHAB O=C(CSc1nnc(NC2CCCCC2)s1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 12983404 IHLQJOXCKODBIB-KRWDZBQOSA-N 459.597 3.668 0 40 JHAB COc1ccccc1-n1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2cc(Cl)ccc2c1=O 12988184 BPEUOIDSXGYMCX-GDBMZVCRSA-N 473.982 3.824 0 40 JHAB Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3cc4[nH]c(=O)[nH]c4cc3Br)cc2c1C 13017476 CLSLDXRVQDCGBK-UHFFFAOYSA-N 457.284 3.512 0 40 JHAB COc1ccc(-c2noc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)cc1 13128126 GUXGQPXYZZQQGB-UHFFFAOYSA-N 464.551 3.514 0 40 JHAB COc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498704 GKBGIJIECCDUGP-UNMCSNQZSA-N 468.602 3.657 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3OC)CC2)cc1 13504814 RSMKSRJFHKGJNP-AREMUKBSSA-N 488.567 3.789 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 13564462 HLKRHIFUPRYAMG-NRFANRHFSA-N 450.564 3.562 0 40 JHAB O=C(Cn1cnc2ccc(Br)cc2c1=O)N(Cc1ccccc1)Cc1ccco1 14232903 HDFPXWCDIDPQLV-UHFFFAOYSA-N 452.308 3.981 0 40 JHAB Cc1ccccc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14245490 UKYPIXMTVQNOHT-UHFFFAOYSA-N 458.527 3.639 0 40 JHAB COc1ccccc1CCNC(=O)[C@@H](C)SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 14255546 VWTLQRDDTVZUDR-CQSZACIVSA-N 457.621 3.853 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2Cl)CC1 14273412 PHWXINCMCAAQAF-UHFFFAOYSA-N 461.946 3.677 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3c(F)cccc3Cl)N(C)C)CC2)c(C)c1 16259231 RQPUZFXUZBKYOR-NRFANRHFSA-N 496.048 3.916 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 18244841 MQOVICVDVFNPAU-ZQMYSKGWSA-N 476.529 3.723 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 21203773 YCYWIXGIFLHNTJ-UHFFFAOYSA-N 492.523 3.655 0 40 JHAB COc1cc(NC(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc(OC)c1OC 21463874 FMABLCXRIINYBZ-UHFFFAOYSA-N 457.508 3.577 0 40 JHAB CN(C)S(=O)(=O)c1cc2c(cc1N1CCN(c3ccccc3)CC1)Oc1ccccc1NC2=O 22134199 XYCKLALFPBGAPH-UHFFFAOYSA-N 478.574 3.622 0 40 JHAB CCC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22248188 QOYNULIQVQSCSP-OXQOHEQNSA-N 453.004 3.933 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2sccc2C)CC1 23136898 FDYYVUSRUPOBML-UHFFFAOYSA-N 476.668 3.625 0 40 JHAB CN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)Cc1nc2ccsc2c(=O)[nH]1 24529182 DDVQRYJLTPBMAI-OAHLLOKOSA-N 469.617 3.917 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCN(Cc4nnc(-c5ccc(Cl)cc5)o4)CC3)cccc2c1 24669430 MJSHBIFAUHCJHO-UHFFFAOYSA-N 483.981 3.753 0 40 JHAB COc1ccc(CN2CCN(C(=O)/C=C/c3cc(Br)ccc3OC)CC2)cc1F 24774790 JCEDQLJAOOLUQD-XBXARRHUSA-N 463.347 3.963 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)CCOc2cc(C)ccc2C)sc(C(=O)N(C)C)c1C 25033235 XQDFKMJAJIDGIJ-UHFFFAOYSA-N 490.578 3.503 0 40 JHAB C[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2 27694337 WIAJQFCZUCXZKY-OPAMFIHVSA-N 482.533 3.547 0 40 JHAB CCOC(=O)[C@H]1[C@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772002 ZRDRXBHVGVGLEY-DGWZTRNLSA-N 452.551 3.997 0 40 JHAB CC[C@@]1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccc(OC)cc5)cnc4c3cc2CO1 32103493 PBUVDTBNYFNJLI-DEOSSOPVSA-N 464.547 3.895 0 40 JHAB Cc1sc2c(c1C)-c1nnc(SCCCN(C)C)n1-c1nnc(SCCCN(C)C)n1-2 32104707 ZONUUJAOYLYDLF-UHFFFAOYSA-N 478.717 3.594 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 32721187 MXOKQTOMCHCRGK-UHFFFAOYSA-N 492.022 3.981 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc2c1CCC[C@@H]2O 32745299 UBBWVRGYOVZVFD-QFIPXVFZSA-N 488.606 3.647 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC(C(=O)N4CCC[C@H](C)C4)CC3)nc12 32926866 STBNTWLIZKGQQW-SFHVURJKSA-N 482.654 3.518 0 40 JHAB COc1nc2ccccc2nc1N1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CC1 33088287 VVMNRESKNQTHKG-UHFFFAOYSA-N 465.985 3.857 0 40 JHAB CCc1cccc2c(/C=C3\N=C(S)N(c4ccccc4)C3=O)cn(CC(=O)NCCOC)c12 34930413 FCRYSMDXOOMSME-STZFKDTASA-N 462.575 3.640 0 40 JHAB Cc1oc2ccc(NC(=O)Cn3c(=O)[nH]c4ccccc4c3=O)cc2c1C(=O)c1ccccc1 35686270 UXNLVAFSZLXQII-UHFFFAOYSA-N 453.454 3.614 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 38756674 DLSJTXXYMGMTEL-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)ccc1Br 40157340 NQJWBCDMQPMPLV-UHFFFAOYSA-N 494.367 3.885 0 40 JHAB COc1ccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)cc1 41077252 SEBPQYPSMILUME-UHFFFAOYSA-N 467.865 3.867 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)[C@H]1c1ccc(OC)cc1 49590333 OTPLFNAVNUNNNI-UKILVPOCSA-N 478.593 3.761 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478397 RXLLJHPZSFDDFS-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB CCOc1c(Br)cc(/C=C/C(=O)Nc2nc(CC(=O)OC)cs2)cc1OC 62714745 VNZLXURXKXQEFM-AATRIKPKSA-N 455.330 3.680 0 40 JHAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 72274617 JUJOGTMBIZCIDI-SYNNKVJXSA-N 458.628 3.674 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](N3CCC(C4CCN(C(=O)c5ccc(F)cc5)CC4)CC3)C2=O)cc1 100226924 BCBYXZAUIYOCAG-RUZDIDTESA-N 493.579 3.731 0 40 JHAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccccc1Sc1ccccc1 102128518 TXKCNZNZXSHQPR-KDURUIRLSA-N 466.559 3.885 0 40 JHAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 216230581 JGMJWJFLSRCQTR-OAHLLOKOSA-N 458.565 3.714 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)c(Br)c1 222811857 QQFYUAZKPNINMI-HNNXBMFYSA-N 463.372 3.562 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223134266 LRZGVWHJPYBLLV-JOCHJYFZSA-N 480.652 3.521 0 40 JHAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1Cl 223269376 SEYPIIWOLBUKJZ-UHFFFAOYSA-N 487.390 3.925 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223667293 PQKCHGUIHXZKCQ-HXUWFJFHSA-N 493.629 3.991 0 40 JHAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224045577 BQOHEHXIAMCXIB-DEOSSOPVSA-N 487.666 3.527 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3CCCCC3)Oc3ccc(C)cc32)cc1 224518402 IEOBKGUOAXEABZ-QHCPKHFHSA-N 458.580 3.656 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1C(=O)N1CCCC1 224620984 ALTHAYPSHROGQY-UHFFFAOYSA-N 473.664 3.719 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)s1)c1ccccc1 224720861 FGMADZJDDHDMNN-UHFFFAOYSA-N 450.545 3.858 0 40 JHAB COc1ccc(C(=O)NCc2ccc(F)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224764864 XMNXGAAGMQPKBG-UHFFFAOYSA-N 460.502 3.870 0 40 JHAB COc1ccc(C(=O)N2CCc3ccccc3C2)cc1CN(C)S(=O)(=O)c1ccccc1 224773330 OILAAIXOYVUKQA-UHFFFAOYSA-N 450.560 3.714 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225146901 YYVJWWDHGSRCHW-IBGZPJMESA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1ccc(C(C)(C)C)cc1 225183348 LPNQGXJGEYZNGX-UHFFFAOYSA-N 488.650 3.905 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1 225197032 FPYGRXWZXUAFDS-NRFANRHFSA-N 493.629 3.608 0 40 JHAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 225341118 PFDBFWNZTQJVDU-SFHVURJKSA-N 454.548 3.777 0 40 JHAB COc1cc(C)c(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)c(C)c1 225399136 ZPAYTTAFBINKTP-UHFFFAOYSA-N 452.330 3.603 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC(C)(C)Oc4ccc(OC)cc43)CC2)cc1 225500243 DVCCMWGNOBSCLE-JOCHJYFZSA-N 488.606 3.523 0 40 JHAB COCCCNC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1 225901757 SSKWXXGJVGHXEG-UHFFFAOYSA-N 460.607 3.840 0 40 JHAB CCN(CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1)S(=O)(=O)c1cc(C)ccc1OC 226055966 JKESFEYADJKAGJ-UHFFFAOYSA-N 486.594 3.750 0 40 JHAB CC(=O)N[C@H]1CC2(CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC2)OC[C@]1(C)O 257234626 GUKSKXZEVYLHKP-DQEYMECFSA-N 473.013 3.930 0 40 JHAB CN1C(=O)CCCC[C@]12CN(C(=O)c1ccccc1CN1CCOCC1)C[C@H]2c1ccccc1 257277055 NWGNNIMKHUHKQR-LBNVMWSVSA-N 461.606 3.530 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260748025 PHNCFPVXUBBUIJ-JOCHJYFZSA-N 487.666 3.526 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 408626727 WELRBAFEHJKSJU-UHFFFAOYSA-N 494.569 3.941 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)cc1C 408654024 GBAVETNUVHALOO-OBOXTYGSSA-N 496.563 3.819 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c(C)c2)CC1=O 408673626 XGBPHGICMFBPGT-DWIQEWEKSA-N 490.556 3.888 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC(C)C)c(OC)c3)c2=O)=N1 409037460 NQRHBINBOSLODR-DLBLZJNESA-N 492.597 3.594 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 409069625 WLBOVFDJTYWRML-SLDJAQPHSA-N 463.515 3.878 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)sc2c1CCCC2 409138189 YQXPLIORNPKGPE-UHFFFAOYSA-N 450.582 3.517 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1 409150468 BVKVAQGBJDPIGV-XJUOHMSHSA-N 477.605 3.567 0 40 JHAB Cc1c(C)n(C[C@H](O)CN(CCCO)Cc2ccc(OCCn3cccn3)cc2)c2ccccc12 585270119 FRZAXUWBMJUUHS-RUZDIDTESA-N 476.621 3.779 0 40 JHAB Cn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c(=O)c2cc(F)cc(F)c21 604404629 GIKWXEOCKVNMHQ-ODYPEACGSA-N 453.533 3.852 0 40 JHAB biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4c(ccn4C)c3)[C@@H]21 604419180 CVVYASOGWJZXML-AREMUKBSSA-N 496.523 3.949 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4c(ccn4C)c3)[C@H]21 604419181 CVVYASOGWJZXML-SANMLTNESA-N 496.523 3.949 0 40 JHAB O=C(Cc1ccc(F)cc1)NC[C@@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1 1614930680 LJHXJOBZLGNTBB-SFHVURJKSA-N 466.479 3.759 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCc2ccccc21 913439 XIKKPNVTAGXAFQ-QHCPKHFHSA-N 472.549 3.583 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1 921068 UZIBCKLLLVMSSS-UHFFFAOYSA-N 462.568 3.515 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)nc32)c1 1324569 HBPBGYRPQOLLIX-UHFFFAOYSA-N 476.968 3.853 0 40 JHAB CC(C)(C)C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)C1 1334841 WZZPHLMONILSKG-LBPRGKRZSA-N 463.369 3.622 0 40 JHAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccs4)CC(=O)N32)cc1 2118562 GVJKUJMCXPILAZ-DHLKQENFSA-N 485.565 3.901 0 40 JHAB biogenic COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 2262791 JYPNUGAXARVEGJ-UHFFFAOYSA-N 458.921 3.898 0 40 JHAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)O)nnc23)CO[C@H](C(C)C)C4)cc1 2312741 KGOQKDVNICHGCQ-HNNXBMFYSA-N 470.576 3.677 0 40 JHAB CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 2390970 GECMXAZUTBQZGV-IBGZPJMESA-N 475.950 3.906 0 40 JHAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccc(Br)cc3)N2C1=O 2487237 CYEZIYRAIFMZRL-GOEBONIOSA-N 453.358 3.677 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 2655018 BAMNOUZHBNHQJR-UHFFFAOYSA-N 470.547 3.678 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SCC3)cc1 2719735 ZGTPFUKPFVUYQN-UHFFFAOYSA-N 478.643 3.630 0 40 JHAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc(N3CCCC3=O)cc2)C1=S 2729231 OGMOLJPTKKTOMK-FQEVSTJZSA-N 485.009 3.813 0 40 JHAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(I)cc1 3560139 UUYVUBQEEMDCBZ-KRWDZBQOSA-N 484.359 3.547 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1cccc(OC)c1OCC 8452404 JUSYSQOAOOLQLB-YMFQVDJJSA-N 498.626 3.576 0 40 JHAB COc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)NC3CCCCC3)c2=O)cc1 8603942 JBCOBQVVKPTXMN-UHFFFAOYSA-N 463.559 3.825 0 40 JHAB CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8719071 GCKDYJRBDYRSHX-UHFFFAOYSA-N 477.948 3.673 0 40 JHAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 8740271 JCZWRYDTPWMMKC-CWKCPSPMSA-N 454.615 3.765 0 40 JHAB biogenic C[C@]12CC[C@H](OC(=O)c3cccnc3)C[C@@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 8743566 HUSLZZQHERKPKL-GGQZPXNVSA-N 495.616 3.835 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1Cl 8754125 UHFKLPRDZBUSKU-AWEZNQCLSA-N 452.960 3.633 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCn2c(C)nc3ccccc32)cc1 9219898 ZDNNJDRDIMRASD-UHFFFAOYSA-N 464.547 3.584 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2ccccc2OC)c1 9245836 MSXCYLLHGDNODH-UHFFFAOYSA-N 459.612 3.897 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCN(C(=O)OCC)C2 9347591 DRYPBJXDYYHFMO-UHFFFAOYSA-N 462.524 3.709 0 40 JHAB Cc1cc(O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H](c3ccc(O)cc3)C2)c(=O)o1 9409622 KFRAGXNKSCBGHG-FQEVSTJZSA-N 456.458 3.922 0 40 JHAB CC(=O)Oc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)oc2c1C 9435705 PQMUYBMNUOZJGV-UHFFFAOYSA-N 450.466 3.857 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3nc(-c4cccs4)cs3)c2c1 9461584 IJOYWJGVWWYVFZ-UHFFFAOYSA-N 488.616 3.996 0 40 JHAB NC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 9469551 YIOCXSPVUKNCAR-FQEVSTJZSA-N 473.514 3.691 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(CN2CCCC2=O)c1 9501119 JXMKINHDJPJQRD-UHFFFAOYSA-N 475.998 3.889 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc2Cl)C[C@@H](C)O1 9549394 RQRWATXWGLBEMP-HZPDHXFCSA-N 475.998 3.592 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(N2CCCC2=O)c1 9712013 GNWJOVKYJRTEOK-UHFFFAOYSA-N 471.579 3.639 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)n2)cc1 9712285 IXJJZEAOEWNPSP-UHFFFAOYSA-N 475.460 3.672 0 40 JHAB CCOc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)ccc1OCC(=O)N1CCOCC1 9729219 WHECPZVBVUAIBC-UHFFFAOYSA-N 482.533 3.617 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9782366 CDZSEJPIKBDGKC-JOCHJYFZSA-N 470.591 3.539 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1ccc(N2CCCC2)cc1 9789251 SJERDCIBTIIUPN-UHFFFAOYSA-N 456.616 3.532 0 40 JHAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccc(=O)[nH]c2)cc1 9861561 JULRQODYJWCIJE-UHFFFAOYSA-N 485.562 3.849 0 40 JHAB CC(=O)c1sc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)nc1-c1ccccc1 10186961 WNJLARBZVKBYQM-OAHLLOKOSA-N 461.590 3.866 0 40 JHAB COc1ccc(-c2cc(C(=O)NCc3ccccc3Cl)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11997011 GTWMEJBXAAELSN-QGZVFWFLSA-N 459.955 3.502 0 40 JHAB CCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 12341897 AVEBRCROSVAQBY-FQEVSTJZSA-N 465.579 3.762 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2nc3ccccc3n2C)c1 12548082 YOOUXOHTRKYLFW-KRWDZBQOSA-N 460.559 3.643 0 40 JHAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(Br)cc1F 12565165 BNKDREMXTKHJPE-FQEVSTJZSA-N 476.346 3.807 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)NC(=O)N[C@H]1C 12636927 KQJMARZAYUALLF-INIZCTEOSA-N 459.502 3.886 0 40 JHAB O=C(c1ccccc1Br)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12776786 FEMMQMUFAUHIBK-UHFFFAOYSA-N 487.423 3.584 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)cc1)C(=O)OC 12891303 BVHJJZNULBCISI-VVMYJBMMSA-N 470.566 3.957 0 40 JHAB biogenic CCCN(C(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1 13022185 FJJSXDMZVJQQKS-HXUWFJFHSA-N 453.564 3.587 0 40 JHAB CCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1 13505543 LVUDCCDXZUPRIP-JOCHJYFZSA-N 468.577 3.736 0 40 JHAB CS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 14242408 LPZWJBRHQNWFPF-FQEVSTJZSA-N 467.572 3.613 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 14261080 FAFPYCGEEIOTQG-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB CC(=O)N1CCc2cc(NC(=O)c3cc(C)c(C)c(S(=O)(=O)N4CCC(C)CC4)c3)ccc21 14896736 SRYQHXGINVZEEK-UHFFFAOYSA-N 469.607 3.885 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccs2)N(C)C)ccc1C 15536810 HHOMJPFEKSLQKD-IBGZPJMESA-N 473.620 3.899 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)[C@@H]1C(=O)OCc1ccccc1 15920511 QSSQGWUGJGPYQV-KGWIZABPSA-N 488.536 3.919 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16011452 MXKFEDHXEOFVAP-RGKFVRLKSA-N 472.372 3.878 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)c1 16840297 IRRHHMHUGDMLQU-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB COc1ccc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)n2)cc1OC 16844066 HPWZKEXUBFBWOL-UHFFFAOYSA-N 468.520 3.506 0 40 JHAB CSc1nc2nc(C)c(CC(=O)OCc3cc(=O)oc4cc(C)c(Cl)cc34)c(C)n2n1 19614699 VJZYSKPBALHHGC-UHFFFAOYSA-N 458.927 3.817 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 20018102 MGGDCFKCHKEFMA-OAHLLOKOSA-N 466.987 3.635 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1 20109205 INELWRWXFXLKIB-UHFFFAOYSA-N 452.530 3.596 0 40 JHAB O=C(NCc1cccnc1)c1cn(CCF)c2c(F)c(NCc3cccnc3)c(F)cc2c1=O 20736237 SOLNNGNSEJSUTG-UHFFFAOYSA-N 467.451 3.581 0 40 JHAB CC1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 22525933 USCWQVYPNNTJIP-UHFFFAOYSA-N 450.004 3.993 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(C(C)C)cc2)cc1 22565729 QQZJFZVNOZNXDN-UHFFFAOYSA-N 458.609 3.925 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4c(F)cccc4Cl)CC3)n2)cc1 23055438 YTMFCBXHOSKORS-MDZDMXLPSA-N 456.905 3.895 0 40 JHAB CN(C)Cc1ccccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 24810043 VAPDHKBOUGNRIU-UHFFFAOYSA-N 494.548 3.782 0 40 JHAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 26538360 KHWMKKVKLBREAY-SFHVURJKSA-N 463.965 3.525 0 40 JHAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c1 28198218 GNXQJOAUKXILMU-UHFFFAOYSA-N 482.514 3.606 0 40 JHAB COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)COC(=O)c1cc(C)nc2onc(C)c12 29618716 APISYBIFVSSEMZ-UHFFFAOYSA-N 452.250 3.729 0 40 JHAB Nc1nc(CN2CCN(C(=O)Cc3csc(-c4ccc(Cl)cc4)n3)CC2)nc2ccccc12 29862861 ULQKMSKQOHSLIZ-UHFFFAOYSA-N 479.009 3.876 0 40 JHAB O=C1CCc2cc(Cl)c(S(=O)(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)cc2N1 31793687 UYIFZNFXPYJFSG-SFHVURJKSA-N 462.955 3.912 0 40 JHAB COc1cccc(CNC(=O)CSc2ncnc3nc(N4CCCCC4)sc23)c1OC 35532810 RDXVIVULJVSGQS-UHFFFAOYSA-N 459.597 3.502 0 40 JHAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3nsc4ccccc34)CC1)cn2CCC(=O)O 36360567 MPTRHDNNUOVVHB-HSZRJFAPSA-N 494.573 3.682 0 40 JHAB O=c1c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c(=O)n1Cc1ccco1 38486487 YLAHHNBYLFFQEQ-UHFFFAOYSA-N 479.290 3.665 0 40 JHAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@@H](O)COc2ccc(C(C)(C)C)cc2C)C1=O 40020036 GTYMVFWAMHIXNX-HRFSGMKKSA-N 466.578 3.824 0 40 JHAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1 56966676 LUFPTXFBZMJULJ-UHFFFAOYSA-N 498.612 3.741 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)c1 57428005 YYTIAUYBPZFKKW-UHFFFAOYSA-N 463.559 3.927 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N(C)c2ccc(Br)cc2Cl)cc1 62589976 BKMMTZJYMIEIAR-UHFFFAOYSA-N 473.776 3.589 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64986044 ALOVEQQSENGTQC-XMMPIXPASA-N 494.569 3.993 0 40 JHAB C[C@@H](C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 95351743 IEHCLEQJDMHASW-TUKIKUTGSA-N 462.984 3.762 0 40 JHAB COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccc(F)cc1 95478084 RACQKSMMYHJVTG-INIZCTEOSA-N 482.493 3.855 0 40 JHAB CC(=O)c1cccc(NC(=O)C(=O)[C@@H](C(=O)c2ccccc2F)[C@@H]2OC(=O)c3ccccc32)c1 102987148 TWACPZUQKAKMOC-ZJSXRUAMSA-N 459.429 3.947 0 40 JHAB CCOC(=O)Cn1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 107732475 WYLWRRQTPZSTMU-VXLYETTFSA-N 468.487 3.821 0 40 JHAB Cc1nc([C@H](NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@@H]2CCCCN2)sc1CCO 148507535 BRLBAVWHPZIHGF-OXJNMPFZSA-N 460.003 3.643 0 40 JHAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 197523472 SGJYRJUUKKSESK-AWEZNQCLSA-N 464.349 3.890 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 216467881 XNTIJWHVALCTRF-HSZRJFAPSA-N 460.596 3.542 0 40 JHAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223159398 BNADNXGFXGIEIZ-HXUWFJFHSA-N 495.041 3.758 0 40 JHAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223194122 QNQULEMFQHFUFZ-IZZNHLLZSA-N 490.677 3.633 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCN(C)C 223250319 WRCDYVDVJMFTPT-XZOQPEGZSA-N 463.607 3.583 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 223272583 LFYYGSAMZITRQN-QGZVFWFLSA-N 473.595 3.551 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223349469 KBGGNKTZJLYOSN-SVFBPWRDSA-N 488.028 3.703 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(OC)c(C)c1 223543679 IBVOKJBFNSKFFU-QGZVFWFLSA-N 460.581 3.845 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 223702598 PNRPATXOENMORK-NHCUHLMSSA-N 451.504 3.575 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223891319 UYEJXOKUOBURPA-QGZVFWFLSA-N 458.530 3.698 0 40 JHAB C[C@@H](CNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccccc1 224003090 UDFMZDUJFCZGJS-QFIPXVFZSA-N 477.630 3.727 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224148963 WCRVJWIZJSORFS-RUZDIDTESA-N 499.677 3.954 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C 224281181 VNKZIEHQLFJHCG-UHFFFAOYSA-N 450.988 3.553 0 40 JHAB CSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)s1 224629981 ZIRSMKNSCRBRMW-UHFFFAOYSA-N 452.558 3.542 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1cccc(C(F)(F)F)c1 224654269 IKPKNYRBJLMNAY-UHFFFAOYSA-N 483.556 3.774 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2cccc(SC)c2)S(C)(=O)=O)cc1 224804063 WJNFSHQONSWVHE-UHFFFAOYSA-N 450.626 3.712 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2c(C)cccc2C(C)C)S(C)(=O)=O)c1 224858108 HWBPYWSVFAGSJP-UHFFFAOYSA-N 462.612 3.868 0 40 JHAB CCOc1ccc(CNC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1OCC 224902645 SOHNCESDGQIVKD-UHFFFAOYSA-N 462.612 3.963 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225011728 MHYBYUCKSQFYBB-FQEVSTJZSA-N 466.003 3.668 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225122942 INIOSIFJGLNUBM-FCHUYYIVSA-N 487.666 3.873 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 225299236 CLXZQYRSBKNGEA-ZDUSSCGKSA-N 450.973 3.960 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225361092 KVWGKUYHQYZQLL-VWLOTQADSA-N 499.677 3.751 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 225462891 MCTPCNBVMCQPAO-CQSZACIVSA-N 453.764 3.953 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225546701 XRFNJEWWVIFTTI-KRWDZBQOSA-N 478.014 3.909 0 40 JHAB CCOc1cc(CNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)ccc1OC 225726474 BETXUTKXLVODAY-UHFFFAOYSA-N 469.003 3.918 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4ccccc4OCC(=O)O)CC[C@@H]3O[C@H]21 257287033 POFDXKAUFYVOKJ-CLCYIMTOSA-N 481.545 3.938 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3ccccc3F)C2)CC1 257342482 ZOVWZTNFOSFHCL-SANMLTNESA-N 488.003 3.945 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260787133 MAMWXTGHACUXDN-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260916075 GFDNMRVVAWUZKL-QPPBQGQZSA-N 487.666 3.792 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260993573 QKJILDMJKXHCII-GGAORHGYSA-N 487.666 3.526 0 40 JHAB Cc1csc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Br)n2C)n1 408594483 HKYFTXBJSXDHAW-LLVKDONJSA-N 495.428 3.564 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1 408626967 YQITZWTVMQRBJD-UHFFFAOYSA-N 454.592 3.976 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1 408975041 IYHZCMFPQJDESO-UHFFFAOYSA-N 479.496 3.519 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Cl)c1OCC 409223990 GZGIRTOXBIOBKP-GZTJUZNOSA-N 473.913 3.677 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCn1cc(C)cn1 585270597 GJVCHLSYASRAQY-UHFFFAOYSA-N 469.557 3.824 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(C(C)C)nn3CC)CCO2)C1=O 643557502 TUZXTPMSQJLNQG-NDEPHWFRSA-N 496.652 3.892 0 40 JHAB CCCn1nccc1C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565023 BROUETKCHXMLFB-UHFFFAOYSA-N 452.599 3.827 0 40 JHAB O=C(/C=C/c1cccs1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556704 RLCZDVUZKLKWEV-SPGNQNNCSA-N 459.571 3.580 0 40 JHAB O=C(Nc1ccc(Cl)cc1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596500 NBUAKIBTPDOQEK-UHFFFAOYSA-N 450.930 3.892 0 40 JHAB CCOC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)N1C(=O)c2ccccc2C1=O 715043 SJFMFWJBIBXSSP-QHCPKHFHSA-N 492.553 3.566 0 40 JHAB CCOc1ccccc1NC(=S)NC(=O)c1ccc(OC)c(I)c1 1004119 ZIVXYPWBMAPXNS-UHFFFAOYSA-N 456.305 3.825 0 40 JHAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3cccnc3)nc2N1 1467370 BCKSXBQLALIAKR-HXUWFJFHSA-N 454.450 3.571 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O 1550226 KULAYTGUTXCHSV-QFIPXVFZSA-N 452.580 3.611 0 40 JHAB Cc1oc2cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 2124153 AJPHCNPBBKICTI-XMMPIXPASA-N 481.501 3.534 0 40 JHAB biogenic CC(C)Nc1nc(NC(C)C)nc(N(C#N)[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1 2332417 LVDSEGXRAZTNNU-OAHLLOKOSA-N 485.807 3.926 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C 2617941 FUMDZMBSPVWEAQ-LBPRGKRZSA-N 475.523 3.857 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)n1 3236024 LSTYXEAOJFJBBY-UHFFFAOYSA-N 486.015 3.719 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc(Cl)cc1C(F)(F)F 3341765 AUJCOLQGRMEIMO-LJQANCHMSA-N 453.804 3.527 0 40 JHAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cccc(Br)c2)C1=O 3346537 WREVNEQPNOOKAM-SFHVURJKSA-N 481.144 3.617 0 40 JHAB CC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 4065342 UXTDAXHFIINMMW-GLUANWCPSA-N 451.317 3.928 0 40 JHAB CN1C(=S)S[C@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2ccccc2)C1(C)C 8407890 PFLZKMORWYXNMB-IKVWTGGYSA-N 453.589 3.601 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)ccc21 8703980 IAHDGOQEAGKFBN-UHFFFAOYSA-N 465.579 3.771 0 40 JHAB C[C@@]1(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)CC1(Cl)Cl 8779880 ZOYISVCKUIAMRF-INIZCTEOSA-N 455.260 3.608 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc(OC)c1OC 8835760 GQZSXPRBGQWOJF-UHFFFAOYSA-N 499.511 3.695 0 40 JHAB CCCCOc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)c1 8868703 QVOCIWBPEDRCBO-HXUWFJFHSA-N 491.606 3.721 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccc3ccccc3n2)CC1 9244539 QIVOMXUMWOFSFG-UHFFFAOYSA-N 495.649 3.660 0 40 JHAB Cc1cc(C)n(-c2nc(SCC(=O)NC[C@H]3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1 9292083 UMLXFOLMXOPQRM-OAHLLOKOSA-N 487.651 3.732 0 40 JHAB CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccco1)[C@@H](C(=O)c1ccc(F)cc1)N1N=Cc3ccccc3[C@@H]12 9304673 LRKLLCCCWIXGOE-FUPPJEDESA-N 488.471 3.981 0 40 JHAB O=C(C[C@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 9347774 FGEOCSYRRBCKGJ-QRVBRYPASA-N 484.940 3.741 0 40 JHAB Cc1ccccc1N1CCCn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C 9519215 NSWBXNWJDGSKDQ-UHFFFAOYSA-N 453.905 3.588 0 40 JHAB CCCOc1ccc([C@@H](C)NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OCCC 9584097 CZSJUUFWIXWQSG-QGZVFWFLSA-N 463.600 3.515 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccccc1OC 9615142 DFCSAIGGDYJINK-CQSZACIVSA-N 457.531 3.668 0 40 JHAB CCn1nc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c2ccccc2c1=O 9662491 WUFKWYVVGJENRH-UHFFFAOYSA-N 473.533 3.695 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)cc1 9672364 UEFZPEJVBNVLBO-HSZRJFAPSA-N 481.574 3.850 0 40 JHAB CC(C)Cn1nc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c2ccccc2c1=O 9767391 QXUMDEDUIYVGQZ-UHFFFAOYSA-N 463.563 3.751 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc1 9934153 IAGZTWSFJBBDNP-JOCHJYFZSA-N 491.500 3.831 0 40 JHAB Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12 10065735 RUMWOOJMSKWSQH-UHFFFAOYSA-N 472.636 3.598 0 40 JHAB O=C(Nc1nc2cc3c(cc2s1)OCO3)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187243 PJIWCRKUPQWIFR-JTQLQIEISA-N 471.969 3.532 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)cc1 10218811 SEFUQZITTQVDIQ-UHFFFAOYSA-N 487.647 3.824 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1Cc1ccccc1 10220078 QCEQJUHDEFKNQO-SANMLTNESA-N 459.502 3.532 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4nc5ccc(C)cc5s4)CC3)CC2)cc1 11130121 UWRYGZIIXWGUQD-UHFFFAOYSA-N 498.674 3.663 0 40 JHAB Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 12140784 FTLKDDYIYKOYHW-UHFFFAOYSA-N 472.636 3.598 0 40 JHAB COc1ccc2cc(C(=O)NCCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)[nH]c2c1 12322276 KGRRIRHHRWHZDD-UHFFFAOYSA-N 454.958 3.689 0 40 JHAB CC1(C)Cc2c(c(-c3ccccc3)nc3oc4c(=O)n(CC(=O)N5CCCC5)cnc4c23)CO1 12324594 NIAIMXPJIVUVQG-UHFFFAOYSA-N 458.518 3.678 0 40 JHAB CCOc1ccccc1-c1nc(Cn2c(=O)c3cccnc3n(-c3ccccc3)c2=O)c(C)o1 12412525 TWQLOFCTYTZFGP-UHFFFAOYSA-N 454.486 3.958 0 40 JHAB Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)o1 12482241 WKZFEAFZZJULEJ-CPJSRVTESA-N 491.523 3.542 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCCCC3)c2)CC1 12528424 YSVZMAWDLNAATP-UHFFFAOYSA-N 491.057 3.909 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)cc1 12578409 JRWGQZYHXISDHG-UHFFFAOYSA-N 450.973 3.507 0 40 JHAB O=C(CN1CCN(C(=O)CCCc2cccs2)CC1)Nc1ccc(OC(F)(F)F)cc1 12747553 MCZIMBZPWTUOMT-UHFFFAOYSA-N 455.502 3.752 0 40 JHAB COc1cc(OC)cc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 12760800 XMKVHXXKGOCNSD-UHFFFAOYSA-N 462.568 3.594 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc3c(c1)OCO3)CC2 12893948 MGEOCXYMTJRQAS-IBGZPJMESA-N 469.538 3.554 0 40 JHAB biogenic COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2Cl)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 12950450 WZYPLTWIFQOBHL-TVQWTUMOSA-N 488.971 3.940 0 40 JHAB COc1ccccc1-n1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nc2cc(Cl)ccc2c1=O 12988172 BPEUOIDSXGYMCX-HOCLYGCPSA-N 473.982 3.824 0 40 JHAB CNC(=O)[C@H]1CN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2OC)c2ccccc2O1 12995987 DLKNKMWFGGLPDE-RUZDIDTESA-N 482.540 3.761 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13023591 YESKKXXHIHXFSA-VWLOTQADSA-N 486.576 3.914 0 40 JHAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)CC2)c1C 13070272 ITHHNCUYQCNGPD-DEDYPNTBSA-N 467.635 3.665 0 40 JHAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C 13505845 VRPDJYPMUWMJLX-NLFFAJNJSA-N 484.597 3.675 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CNC(=O)c2ccc(Cl)nc2)n3C)cc1OC 13693225 COUFLGATGWMJIF-UHFFFAOYSA-N 479.924 3.821 0 40 JHAB Cc1c(CCC(=O)N2CCNC(=O)C2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 13721285 DTNXWRVLULNHEF-UHFFFAOYSA-N 462.477 3.853 0 40 JHAB Cc1cc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 14190162 ULYACPGAFCEANP-SFHVURJKSA-N 499.589 3.925 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccnc2SCC(F)(F)F)c(C)n1[C@@H]1CCS(=O)(=O)C1 14246060 GKEFTAJSEZHMPD-CQSZACIVSA-N 490.525 3.554 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1C 15831275 QSPATCIXPZJPCE-GOSISDBHSA-N 459.951 3.893 0 40 JHAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 16020885 RWLMVTDXBKNRST-UAKAABGRSA-N 476.042 3.845 0 40 JHAB CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3C(F)(F)F)co2)s1 16047746 GUUJXZWOVBEMOO-UHFFFAOYSA-N 471.438 3.980 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)CC2=O)cc1Cl 18047997 LMPAARUPTGHFKP-NVXWUHKLSA-N 468.941 3.773 0 40 JHAB Cc1ccc(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)cc1 18622775 VEBUFZRINZWAIW-OXJNMPFZSA-N 457.577 3.827 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 19823847 HDZQVRMUSXFSTD-OAQYLSRUSA-N 478.662 3.915 0 40 JHAB COc1ccc(C[C@@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccc(OC)cc2)cc1 20002917 MAPGALPUFXYUAF-XMMPIXPASA-N 466.559 3.851 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1OC 20005159 DWWSATSGGSEROQ-NRFANRHFSA-N 488.993 3.563 0 40 JHAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 20567947 LQLWORRQAYEKHQ-HXUWFJFHSA-N 479.558 3.649 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)n(-c2nc3ccccc3s2)n1 21684625 LULCZBFYVUMNHM-UHFFFAOYSA-N 467.576 3.826 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(-c3ccc(OC)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786579 YGOPWYHCMYDLLM-HXUWFJFHSA-N 484.574 3.969 0 40 JHAB CC(C)c1ccc(-c2nc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cs2)cc1 22991196 OSPGNRXRGTWISZ-UHFFFAOYSA-N 479.631 3.961 0 40 JHAB O=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 23126550 AXVSCKOEWBNYOO-UHFFFAOYSA-N 487.829 3.807 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 23151669 PBZSXKJPZPFAPS-UHFFFAOYSA-N 460.511 3.552 0 40 JHAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1nc2ccccc2c(=O)[nH]1 23630326 LGEFAVCVTBKVGG-CQSZACIVSA-N 475.954 3.669 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)cc1Cc1ccccc1 23769772 MSEZIIJIBXYISI-AREMUKBSSA-N 461.493 3.831 0 40 JHAB O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607379 YCSUPNWHGWGJGE-UHFFFAOYSA-N 457.017 3.524 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCCC1 26115521 MRSFRYOBLBWBQQ-UHFFFAOYSA-N 473.664 3.772 0 40 JHAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 30862721 DVSVWSOPRRTXCK-NRFANRHFSA-N 454.552 3.999 0 40 JHAB Cc1sc2nc(SCC(=O)NCc3ccc(C(=O)N4CCCC4)cc3)nc(N)c2c1C 31823302 MENVDKRBXUXOMM-UHFFFAOYSA-N 455.609 3.535 0 40 JHAB CC[C@]1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccc(OC)cc5)cnc4c3cc2CO1 32103495 PBUVDTBNYFNJLI-XMMPIXPASA-N 464.547 3.895 0 40 JHAB CN(CC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12)S(=O)(=O)c1cccs1 32721814 MYHDZDLHWSILQG-NEDNOIINSA-N 452.601 3.782 0 40 JHAB CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc(Br)c1OCC(N)=O 32788479 IIIRHCCVLQDAPA-AWNIVKPZSA-N 478.730 3.911 0 40 JHAB C[C@@H](OC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)C(=O)NC1CC1 32899323 RONMEAGRZUBYDU-LLVKDONJSA-N 450.442 3.839 0 40 JHAB O=S(=O)(c1ccc(SC[C@@H](O)c2ccc(F)cc2)nc1)N1CCN(Cc2ccccc2)CC1 36396263 ANXYEROEEQQXJU-HSZRJFAPSA-N 487.622 3.553 0 40 JHAB COc1cc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)ccc1O 36556618 BTFGJIULZXAVOG-FQJHJXCSSA-N 488.540 3.718 0 40 JHAB CS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1 36708150 XNUYLZLSFIGTJF-UHFFFAOYSA-N 485.509 3.561 0 40 JHAB COc1cccc2cc(C(=O)NC[C@H](c3ccco3)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc12 38597726 FQUGDMVGQHIHFV-JOCHJYFZSA-N 491.519 3.827 0 40 JHAB CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-c4ccncc4)nc3)no2)cc1 49155519 ZTJGBCAQNNDHHC-QFIPXVFZSA-N 461.547 3.934 0 40 JHAB biogenic,in-vitro COc1ccc([C@H](C)NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)c(Cl)c2)cc1 51316631 BTXIUPZYLIEQHQ-ZDUSSCGKSA-N 499.980 3.749 0 40 JHAB O=C(CN1CCN(c2ccccc2)CC1)N1CCc2[nH]c3ccc(Br)cc3c2C1 57058785 DZGPQTPBXAEXJU-UHFFFAOYSA-N 453.384 3.637 0 40 JHAB Cc1ccc(NC(=O)Cn2c(N3CCc4ccccc4C3)nc(C)cc2=O)c(Br)c1 57506663 LKWSAXJKXOAPQY-UHFFFAOYSA-N 467.367 3.824 0 40 JHAB CCOCCCn1c(SCC(=O)N2CCOc3ccc(C)cc32)nc2ccccc2c1=O 67290882 KDMUOGGYIVSWBJ-UHFFFAOYSA-N 453.564 3.649 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2ccsc2c1=O 67689851 JDPHFYPPPXDUGF-UHFFFAOYSA-N 468.398 3.906 0 40 JHAB CCCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 71980338 HABSSSXKEJQJOX-OAHLLOKOSA-N 468.394 3.852 0 40 JHAB Cc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1 79112489 ROMNIATVDQZVES-HSZRJFAPSA-N 469.588 3.907 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 100624407 OHIGHSCMAQWNBZ-LDSOLPTJSA-N 458.360 3.933 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 224120525 KVFMACQLTFYPPQ-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1 224613554 GGXUPOHPMKDQSL-UHFFFAOYSA-N 485.650 3.642 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1C(=O)N1CCCC1 225149382 SVQJTUJMVKZUQB-UHFFFAOYSA-N 475.592 3.689 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cc1OC 225368148 RXCFETZRGGAWAH-HXUWFJFHSA-N 488.606 3.667 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 225390656 DIHGPFIEXOXDQR-AJSBUHFISA-N 497.646 3.611 0 40 JHAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(OC)c(OC)c1 225482214 UOZZDRNTPCGYIT-OAQYLSRUSA-N 460.596 3.680 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 225721754 FXKDMYFPEIWHKW-GOSISDBHSA-N 490.632 3.776 0 40 JHAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1 225963875 TUIBTBLDQHMGLC-UHFFFAOYSA-N 479.558 3.912 0 40 JHAB CN(C)c1cc([C@@H]2CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4F)CC3)C2)ccn1 257319187 VRDSMENWGSJEQA-JOCHJYFZSA-N 466.601 3.864 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl 260947727 JKSKPENNCIZNPU-GOSISDBHSA-N 494.057 3.746 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1Cl 408608798 SJCZLBAXSQUZEN-UHFFFAOYSA-N 454.976 3.759 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 408616097 VUDCZPPSUQCIHM-UHFFFAOYSA-N 463.987 3.679 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408655891 SAWKGPSTSYRRPC-ROUUACIJSA-N 454.910 3.764 0 40 JHAB CN(Cc1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)S(C)(=O)=O 408705512 HJTPZNQDVBHNKW-UHFFFAOYSA-N 454.548 3.675 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408949845 SFRZCBZKYGTWOR-JZVSFUAJSA-N 489.380 3.724 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C 409055119 CRSDWEPWQYTAKX-UHFFFAOYSA-N 488.013 3.820 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccccc2)cc1 409059582 SFORDMNDNDEOQY-FTJBHMTQSA-O 455.582 3.857 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc3nn[nH]c3c2)CC1 613897470 MXAUXPMXAGQDRF-ZDUSSCGKSA-N 471.443 3.546 0 40 JHAB CC(=O)N1CCC(N2CC[C@H]3CC(=O)Nc4cc(-c5cccnc5)ccc4OCC[C@H]3C2)CC1 1534646735 RUJJAAAYEOWRJH-GMAHTHKFSA-N 462.594 3.809 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccccc1C 667505 POZGKQYLPIMMGE-FQEVSTJZSA-N 492.649 3.538 0 40 JHAB Cc1ccc(S(=O)(=O)NCC(=O)Oc2ccc3c(=O)c(Oc4ccccc4)coc3c2)cc1 998280 DHGKFXLTKXJGNR-UHFFFAOYSA-N 465.483 3.778 0 40 JHAB biogenic Oc1ccc(N2CCN([C@H](c3cccs3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1 1328122 AWLBJMJENHLWNA-JOCHJYFZSA-N 450.543 3.539 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)C2)cc1 1334830 IEVOYBMCGMNINV-SFHVURJKSA-N 462.941 3.545 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CC[C@@H](C)C5)CC2)cc1 1377145 DIFRWSANUNAYSU-MRXNPFEDSA-N 456.637 3.944 0 40 JHAB aggregator CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(C)C)CC(=O)N32)cc1OC 2113907 YIENDPXLVVTARO-HFZDXXHNSA-N 461.562 3.916 0 40 JHAB biogenic COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cc(C)cc43)[C@@H]2C1=O 2198214 GSFANYPYYXBRJU-WDEBQMKVSA-N 486.355 3.742 0 40 JHAB CCCCCCn1nc(C(=O)OCC(=O)C(C#N)=C2Nc3ccccc3N2)c2ccccc2c1=O 2617774 KMZPPJUAPAMCDB-UHFFFAOYSA-N 471.517 3.975 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)c(OC)c1 2691020 MGTAKYZPURHEOF-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3294541 JDKNCOFBQAFCKC-UHFFFAOYSA-N 472.588 3.830 0 40 JHAB C[C@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 8442114 LPTQXWNQHPZWNQ-NSHDSACASA-N 458.594 3.708 0 40 JHAB Cc1cc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 8705250 RRRQCSCRBPBGQJ-SFHVURJKSA-N 481.599 3.786 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCCc3ccccc3)cs2)cc1 8850509 WWYAGUPEYYDIJN-UHFFFAOYSA-N 468.604 3.734 0 40 JHAB COc1ccc2c(COC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc(=O)oc2c1 9055468 IZJUDWODEXNKFF-UHFFFAOYSA-N 455.422 3.959 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1OC 9094965 YPSXAYWSNHXMGU-UHFFFAOYSA-N 456.520 3.901 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1 9119740 NAAQTPZQFBVENW-UHFFFAOYSA-N 498.557 3.673 0 40 JHAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 9257710 YWDBJORWYQZMMK-IBGZPJMESA-N 451.552 3.506 0 40 JHAB Cc1ccccc1-n1nnnc1[C@@]1(Nc2c(C)n(C)n(-c3ccccc3)c2=O)CCOC(C)(C)C1 9307930 CYEKXCXRVYXHIX-AREMUKBSSA-N 473.581 3.665 0 40 JHAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9377106 KIMSJERTMXGVSE-UHFFFAOYSA-N 451.914 3.829 0 40 JHAB CCc1oc2ccccc2c1/C=C/C(=O)N(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C 9385742 QRSLFPCCVIKTNZ-DOJUMQAQSA-N 455.580 3.840 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1 9580616 YYOPTDTWYYVIOY-VWLOTQADSA-N 483.659 3.659 0 40 JHAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O 9630871 XJOFDERUVSAPMR-FGIHRKIPSA-N 450.366 3.845 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)cc1F 9635617 HDXRFZKTOBWGPT-UHFFFAOYSA-N 489.613 3.881 0 40 JHAB O=C(CSc1nnc(NC2CC2)s1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9647672 NKKVQOSQVWMAQV-UHFFFAOYSA-N 488.060 3.671 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1 9672261 WMUDPZSUARMSPV-QHCPKHFHSA-N 470.595 3.680 0 40 JHAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc12 9727863 DSEOIDVSPWKIJK-UHFFFAOYSA-N 469.542 3.739 0 40 JHAB CCCn1c(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)nc2ccccc21 9912245 ZUMIJPJKMAPKRB-UHFFFAOYSA-N 456.568 3.928 0 40 JHAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 10276999 FTVBVLWKKPOKNN-UHFFFAOYSA-N 494.548 3.747 0 40 JHAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)n2)cc1 10337657 OVPRRDNWACBDRB-UHFFFAOYSA-N 487.603 3.867 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1 10540376 PUDFKWWHHCGYDC-UHFFFAOYSA-N 473.639 3.519 0 40 JHAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10781427 JFFUKFMPCIPAFJ-KJYSMBHJSA-N 465.638 3.765 0 40 JHAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665861 YUILIYKONYXICN-UHFFFAOYSA-N 493.546 3.908 0 40 JHAB COc1ccc(Cl)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 12345142 GBOLWONTHPEQDP-UHFFFAOYSA-N 498.001 3.610 0 40 JHAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc1O2 12389703 FHRQRCOQYAVRNL-QHCPKHFHSA-N 462.546 3.606 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 12478171 ZTQFVHKOJBTLTN-JOCHJYFZSA-N 492.536 3.532 0 40 JHAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 12566636 GASWKVRYSFENGI-UHFFFAOYSA-N 498.645 3.889 0 40 JHAB CN(CCOc1ccc(Br)cc1)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 12697925 ULHFTTYALSORPL-UHFFFAOYSA-N 464.751 3.633 0 40 JHAB COCCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 12737735 YXVDMAUKRGKVRZ-UHFFFAOYSA-N 474.604 3.871 0 40 JHAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccnc3ncnn23)c1 12763075 RSZRBELBIMFLJK-UHFFFAOYSA-N 492.561 3.652 0 40 JHAB COc1ccccc1CNC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12879282 CTYQLIOMRUJOFG-CUNXSJBXSA-N 474.561 3.553 0 40 JHAB biogenic Cc1ccc(CNC(=O)NCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 12981936 MRVDHOXLBXTNJF-UHFFFAOYSA-N 470.879 3.564 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)cc1 13504982 OXBABJSTDYKXPZ-AREMUKBSSA-N 470.577 3.650 0 40 JHAB CC[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)o1)C(=O)NCc1ccccc1 14086269 CFSIALBEJHSOOO-FQEVSTJZSA-N 488.635 3.954 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCc1ccc(Cl)cc1 14356596 FHKCOOPYTHLCET-GOSISDBHSA-N 469.390 3.705 0 40 JHAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 14370381 OWKSEGPELYKAAA-SFHVURJKSA-N 452.532 3.531 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(C3CC3)CC2)c1 14528330 KPBIANKVWMLAMD-UHFFFAOYSA-N 478.014 3.530 0 40 JHAB COc1ccc(-n2ccn(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2=S)cc1 15496850 VLYKMBZSGBQFKS-WOJGMQOQSA-N 470.620 3.593 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)ccc1Cl 16043413 PQBURKAHLBVLPV-UHFFFAOYSA-N 491.982 3.852 0 40 JHAB COC(=O)c1nc2[nH]n(-c3ccccc3)c(=O)c2c(C(=O)OC)c1[C@H](C)C(=O)c1ccc(Cl)cc1 17176013 SPHSTMVRTUVPIU-ZDUSSCGKSA-N 493.903 3.927 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)COc1ccc3oc4c(c3c1)CCCC4)CC2 18960890 MOAIRVXMSQKYQA-UHFFFAOYSA-N 479.529 3.836 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)cc2c1 19823824 KBSKMUVWIAVLCP-UHFFFAOYSA-N 470.683 3.876 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccccc2)c1 20454536 JERRQFREXQXPNB-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)NC3CCCCC3)N2C1=O 20643112 BQUIQNJSIRATHZ-SFTDATJTSA-N 497.665 3.912 0 40 JHAB CC(C)Cc1ccc([C@H](C)NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)cc1 22749728 WIPNURPBEUKCMR-KRWDZBQOSA-N 469.611 3.505 0 40 JHAB Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(N5CCN(C)CC5)nc4)cc3)nc12 23078253 WKJQANYSKDDIQD-UHFFFAOYSA-N 456.550 3.621 0 40 JHAB COc1cc(CNCCNC[C@@H](C)O)cc(Br)c1OCc1ccccc1Cl 23469513 FKRZEXLZYYMERF-CQSZACIVSA-N 457.796 3.750 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1F)c1ccccc1F 23511043 WJDQGNXLDYMZEZ-UHFFFAOYSA-N 471.529 3.724 0 40 JHAB COc1ccc(C)cc1CN1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 24096743 WXLCTDVIIVNLHL-UHFFFAOYSA-N 479.602 3.762 0 40 JHAB COc1ccc(OC)c(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 24496147 NCJCWUWURVQAEL-BJMVGYQFSA-N 468.941 3.765 0 40 JHAB Cc1csc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@H](C)C5)CC2)n1 24659094 SVFXTPMOKNXMBF-INIZCTEOSA-N 484.695 3.740 0 40 JHAB Cc1cc(C)nc(SCC(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)n1 24918115 DSBPLOPJYJQTHY-UHFFFAOYSA-N 457.600 3.793 0 40 JHAB CC(C)(C)c1cc(NC(=O)Cc2coc3cc4c(cc23)CCC4)n([C@@H]2CCS(=O)(=O)C2)n1 24993009 FULBUIXUWAGXSU-GOSISDBHSA-N 455.580 3.956 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2ccccc2o1 26386477 RFEVLYVRFGAACA-SFHVURJKSA-N 483.590 3.545 0 40 JHAB CN(C)c1ccc([C@H](CNC(=O)COCc2nc3ccccc3c(=O)[nH]2)c2c[nH]c3ccccc23)cc1 30894337 OPWKOYWDIBEDFV-QHCPKHFHSA-N 495.583 3.935 0 40 JHAB C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 32860149 GTRNFPUBYDCMDM-CABCVRRESA-N 462.472 3.728 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1)c1ccc(Cl)cc1 32885698 ZKAOSWPOZUQDKH-PJIJBLCYSA-N 450.992 3.612 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3cc(OC)cc(OC)c3[nH]2)sc(C)c1C 32906253 VEORCGVHFRXGDT-UHFFFAOYSA-N 460.508 3.836 0 40 JHAB COc1ccc2[nH]cc(CCN3C(=O)[C@@H](CCC(=O)NC4CCCCCCC4)N=C3O)c2c1 36589910 KETAYQZYBHIXRK-JOCHJYFZSA-N 454.571 3.853 0 40 JHAB biogenic O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 37253090 WJIKERFASHCTQI-JPYJTQIMSA-N 494.032 3.833 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c(C)c1 38828182 SBLGPPQPIVQBOC-NRFANRHFSA-N 485.588 3.910 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2cccc(NS(C)(=O)=O)c2)cc1 40089998 FQRLHUDVYYSYTR-KRWDZBQOSA-N 487.603 3.658 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)c(OC)c1 40150113 XMSNLMWWPXEMBZ-FQEVSTJZSA-N 488.588 3.935 0 40 JHAB COCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)cc4)ccc32)c1-c1ccc(Cl)cc1 40396098 NLDNSZKBTUFAIW-UHFFFAOYSA-N 461.909 3.963 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399359 ZENHYNYINGIKGA-CQSZACIVSA-N 453.886 3.630 0 40 JHAB CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 45900647 BBJVAFFQGFUGJZ-UHFFFAOYSA-N 466.563 3.637 0 40 JHAB Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NS(=O)(=O)N1CCc2sccc2C1 65603915 XJGPOYJWJPWLHH-UHFFFAOYSA-N 460.027 3.928 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 67219521 YPHBVSPBRKCAHF-KRWDZBQOSA-N 491.569 3.996 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 69947658 ZAELUJCAWKRQPL-OAQYLSRUSA-N 479.508 3.920 0 40 JHAB O=C(NCc1ccc(Cn2cccn2)cc1)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O 71853358 NYELVOKSVYAYPJ-XMMPIXPASA-N 454.530 3.711 0 40 JHAB O=C(c1ccc2nnc([C@H]3CCN(Cc4ccccc4)C3)n2c1)N1CCN(c2ccccc2)CC1 96156177 FTRBGDAPDOAMSZ-QHCPKHFHSA-N 466.589 3.681 0 40 JHAB Cc1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)c(Cl)c3)C2=O)cc1 97996365 NCEYETSHNCVPCR-WOJGMQOQSA-N 492.384 3.884 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(CC(=O)NCCOC)c12 101539154 SSGNNWPCJBBCMZ-JCMHNJIXSA-N 476.602 3.571 0 40 JHAB CCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)c5ccco5)cc4s3)nc2[nH]1 102621434 SCNYBBKUIBFPCB-UHFFFAOYSA-N 452.521 3.727 0 40 JHAB O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 106385760 JOAHVPNLVYCSAN-AVJFOWIRSA-N 464.445 3.989 0 40 JHAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 113471385 KRKTZSAUUNDBTP-HKBOAZHASA-N 480.542 3.725 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c2ccccc12 222576425 LMHSAGPHJIJMME-UHFFFAOYSA-N 478.526 3.972 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3ccccc3)no2)cc1 223201134 BDQAJMDCUVRBCG-ZHZULCJRSA-N 460.515 3.894 0 40 JHAB COc1ccc(-c2noc(CNS(=O)(=O)Cc3ccc(Cl)cc3Cl)n2)cc1OC 223630467 JJYIPNRBIFVITD-UHFFFAOYSA-N 458.323 3.680 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 223756565 DBBQJZQAIBDGPH-UHFFFAOYSA-N 469.401 3.534 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223811766 VXJKOQKKPRRFPN-QFIPXVFZSA-N 491.629 3.624 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224171932 DUBYZNLMLRQHOH-HSZRJFAPSA-N 487.666 3.828 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1OC 224508020 MEPYKWKAXQENHY-RUZDIDTESA-N 496.585 3.593 0 40 JHAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 224643150 ZEODYWMFBCBGHA-UHFFFAOYSA-N 452.554 3.599 0 40 JHAB Cc1cccc(CN(C(=O)COc2ccc(I)cc2)[C@H](C)C(=O)NC(C)C)c1 225512590 POCOYOZKKSNNSV-QGZVFWFLSA-N 494.373 3.920 0 40 JHAB Cc1cccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 225531882 WSXXVANRJLLXLD-LJQANCHMSA-N 450.601 3.584 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225535744 WPORBOBMJWZRMH-ZJSXRUAMSA-N 487.666 3.792 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1cccc(C(F)(F)F)c1 225812485 CDDUAOKRJWQIEV-UHFFFAOYSA-N 458.458 3.516 0 40 JHAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1 225908427 MMOHGNNKYUYDQT-PXNSSMCTSA-N 452.628 3.699 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 226077879 PCNWMQZATKRBKF-IBGZPJMESA-N 490.025 3.544 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 247934201 RQKPMLMXMQTLBT-YDSTWLSQSA-N 456.329 3.733 0 40 JHAB CN(C[C@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1 257249804 JJVLVNOLTUHBME-RUZDIDTESA-N 478.984 3.582 0 40 JHAB COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@@H](Oc3ccccc3)CO4)CCOCC2)cc1 257266434 MCZSPNPTLMIWCJ-XMMPIXPASA-N 451.563 3.973 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCNc3nc(C)cc(C)n3)n2)nc1 257279057 OEVCNZFCHFDUGW-NRFANRHFSA-N 459.554 3.610 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)nc(C2(C)CCN(C)CC2)n1 257286683 PMOHQHAOFMPPSY-JOCHJYFZSA-N 473.621 3.648 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCC[C@@H](Cc4nccn5cccc45)CC3)c2)cn1 257294938 QWIRMTOLCXEHJV-LJQANCHMSA-N 456.550 3.805 0 40 JHAB Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(C(=O)CC(C)C)CC2)ccc1Cl 257319430 VSNDHOMJQPUXSF-UHFFFAOYSA-N 464.050 3.846 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CC[C@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257334802 YHKXZUTXMHWBEA-QHCPKHFHSA-N 468.897 3.852 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260869622 AVUOJAKQANJLGA-CVDCTZTESA-N 491.629 3.622 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1 408673902 XZCWHJWWJPZVBR-KRWDZBQOSA-N 470.481 3.763 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(C)cc1 408835857 YPLFBUZRSCSCNY-FQWPPLDYSA-N 492.597 3.514 0 40 JHAB O=C(Nc1ccc(Cl)c(Br)c1)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 409005397 ZTYPQBHIBBRUTD-YOEHRIQHSA-N 453.720 3.813 0 40 JHAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc(C)cc1 409059690 XAQQEXLLEGZRRY-CXUHLZMHSA-N 478.286 3.758 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 409194521 OPDADDGCJOOVOU-RQZCQDPDSA-N 488.338 3.696 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2cccc(Br)c2)C1=O 409236762 HHSBHLLGVCZHNU-CPNJWEJPSA-N 495.333 3.780 0 40 JHAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409348918 QCOGFQDRBISORI-UDWIEESQSA-N 462.483 3.978 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)N1CCc2ccccc2C1 409360488 AFRMBWRIVOXJDF-VCHYOVAHSA-N 473.348 3.776 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc(F)cc3F)CCO2)C1=O 643556386 LKHHWPUIZLSEAL-SANMLTNESA-N 472.532 3.830 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCC3CCOCC3)cc2OCCCCCN1 643573018 MXRNXSUDXWYUTC-UHFFFAOYSA-N 479.621 3.524 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCc3ccccc32)cc1 911428 JPXMQAZUIMKURM-AREMUKBSSA-N 494.555 3.732 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1)OCCO3 919567 FXQXFWPAHMAGGT-UHFFFAOYSA-N 486.546 3.891 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCc2cc(OC)c(OC)cc2C1 2261641 NFVPGJVINOYYRR-AWEZNQCLSA-N 469.513 3.886 0 40 JHAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)s1 2627135 IOJNFKSXMJHOJF-ZDUSSCGKSA-N 492.800 3.743 0 40 JHAB CCOC(=O)c1ccsc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 2636041 JXGQSKIRMKWRRZ-UHFFFAOYSA-N 486.571 3.937 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207401 LTPINRNTFDJTRP-UHFFFAOYSA-N 470.498 3.750 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccccc1Cl 3337469 HQCCAJDPWXMDEN-UHFFFAOYSA-N 498.988 3.955 0 40 JHAB CC(=O)Nc1ccc([S@@](=NS(=O)(=O)c2ccccc2)c2ccc(NC(C)=O)cn2)cc1 4628049 YTEVDHFDRSYUIB-PMERELPUSA-N 456.549 3.607 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCCCC3)cc2c1 6197023 GULGQIOREWAWPQ-XMMPIXPASA-N 474.565 3.546 0 40 JHAB Cc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 8674185 MJPPSZWWJLXFOJ-LJQANCHMSA-N 450.568 3.678 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(I)cc2F)cc1 8831295 JAQLDODYFVWVMC-RUDMXATFSA-N 456.280 3.965 0 40 JHAB Cc1c(CC(=O)N[C@H](CC(=O)O)c2ccc(OCC(C)C)cc2)c(=O)oc2cc(O)ccc12 8878186 LQUXBZKJHUBSTD-OAQYLSRUSA-N 453.491 3.717 0 40 JHAB biogenic Cn1cccc1[C@@H]1CCCN1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8987612 RFLIGZUQWMPVKS-NRFANRHFSA-N 465.019 3.629 0 40 JHAB CCN(CC(=O)Nc1ccccc1OC)C(=O)CNC(=O)c1sc2ccccc2c1Cl 9254746 DISQRLIBGWRTNZ-UHFFFAOYSA-N 459.955 3.780 0 40 JHAB CCn1nc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2c1=O 9315801 GAQGQYSMODXTMQ-UHFFFAOYSA-N 453.804 3.884 0 40 JHAB O=C(NCCCn1cnc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9378329 HMVXRHQPHNIYFQ-UHFFFAOYSA-N 480.634 3.522 0 40 JHAB CC[C@H](Sc1nc2nccnc2c(=O)n1Cc1ccc(OC)cc1)C(=O)NCc1ccc(C)cc1 9405159 JNAWHLIBWKQHFI-NRFANRHFSA-N 489.601 3.739 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4ccc5ccccc5c4n3C)cc2)C[C@@H](C)O1 9434252 ZXISAOTWZUXPLP-QCLIPHNJSA-N 495.626 3.932 0 40 JHAB CCOc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCCCC1 9493657 GEOILZUIJNZXKV-UHFFFAOYSA-N 464.518 3.998 0 40 JHAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1nnc(-c2ccc(Br)cc2)o1 9576045 MUDIKTZAFMNQSY-IBGZPJMESA-N 459.325 3.844 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1 9663494 JEABDIGZXLLEKY-UHFFFAOYSA-N 484.496 3.984 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 9703782 AQYFOJRPTGCMLM-UHFFFAOYSA-N 478.570 3.846 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 9948938 AWOKFSKWROEGFH-UHFFFAOYSA-N 474.546 3.772 0 40 JHAB CCN(C(=O)COC(=O)C[C@@H](C)CC1=NS(=O)(=O)c2ccccc2N1)c1cccc(C)c1 10272377 IGVFIZDAGNEZNF-KRWDZBQOSA-N 457.552 3.520 0 40 JHAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3cccc4ncccc34)cc2)c1C 10776062 KHZQRTVNYPVMKD-UHFFFAOYSA-N 486.528 3.938 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)c(F)c1 10993093 SPFPXYOAYZIJAU-AWEZNQCLSA-N 496.520 3.670 0 40 JHAB O=C1C[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12390019 VKICEQPOWJKXCS-KRWDZBQOSA-N 484.343 3.704 0 40 JHAB COc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(c5ccccc5OC)CC4)n3c2c1 12470057 NKBRVRQQRCNQQH-UHFFFAOYSA-N 477.590 3.649 0 40 JHAB Cc1ccc(Nc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1Br 12546065 MKLBHRNQPNZZSW-UHFFFAOYSA-N 452.330 3.663 0 40 JHAB O=C(CNc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1cccc2ccccc12 12550809 PJUKZXQCFHABCW-UHFFFAOYSA-N 459.955 3.565 0 40 JHAB COC(=O)c1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 12644696 GAXDGJQOQOQHAJ-UHFFFAOYSA-N 470.639 3.902 0 40 JHAB CCOc1cc2c(cc1NC(=O)[C@@H](CCSC)N1C(=O)c3ccccc3C1=O)O[C@@H](C)C2 12767897 MRNHWPRSNBLHJL-IFXJQAMLSA-N 454.548 3.765 0 40 JHAB CCOC(=O)C1=C(CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2C)NC(=O)N[C@@H]1C 13133679 QCHATNKQSSVJJJ-CQSZACIVSA-N 498.992 3.958 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)c1 13507916 DVFZTXZWPBOPDQ-VWLOTQADSA-N 490.560 3.636 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)c2ccccc2SCC(=O)NCc2ccco2)CC1 14113266 HGXNYDYATUNVAE-UHFFFAOYSA-N 463.603 3.955 0 40 JHAB Cc1cc(C)cc(-n2ccn3c(CCC(=O)N4CCC(Cc5ccccc5)CC4)nnc3c2=O)c1 15736365 OQJBYRLWRHNEIB-UHFFFAOYSA-N 469.589 3.911 0 40 JHAB Cc1ccc(NC(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1Br 15843222 AEJFZDURCHUWLQ-UHFFFAOYSA-N 451.342 3.712 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC[C@@H](C(=O)OCC)C2)sc2c1CC[C@H](C)C2 15982012 SBDAJXJFPZMLAY-HRCADAONSA-N 450.601 3.652 0 40 JHAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@H]1CCCCN31 18155192 CNNATDUEXDWOKJ-AMGIVPHBSA-N 454.530 3.723 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 18244657 QQDNBAGDPOEDRE-JRSMBCBASA-N 460.530 3.879 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccc(F)cc3)o2)NC(=O)N[C@H]1c1ccco1 18278637 IGNKGVDZEHUHAM-NRFANRHFSA-N 484.436 3.619 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)cc2c1 19823713 RIKMXGZSXQPBFW-UHFFFAOYSA-N 482.625 3.575 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccccc2OC)cc1Cl 20015813 SECIHOCVRJMBOE-HNNXBMFYSA-N 454.976 3.635 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20048142 QXOOYCKCXXTWGX-QHCPKHFHSA-N 497.661 3.926 0 40 JHAB O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21 20765807 XFGRSUOLERNNCV-UHFFFAOYSA-N 479.577 3.930 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1 22247616 QQDOZSNPYSKNPQ-CYFREDJKSA-N 452.576 3.852 0 40 JHAB CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccc(I)cc1 22257875 IFVDSLBWTXIJID-UHFFFAOYSA-N 493.301 3.777 0 40 JHAB CCOC(=O)c1c(CN2CCNCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 23363458 BXHLAEQCEUMQTL-UHFFFAOYSA-N 472.383 3.984 0 40 JHAB O=S(=O)(Cc1ccccc1)N1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 23934859 GTFAUZLPPGDAPF-UHFFFAOYSA-N 461.584 3.509 0 40 JHAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 26401784 LWFTUBZRLAGGEQ-JWQCQUIFSA-N 457.574 3.517 0 40 JHAB COc1ccc(CN(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 30854194 KFBPQFVCIRPIET-VWLOTQADSA-N 496.585 3.627 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COc1ccccc1C(=O)NCCN(C)C 32679071 MRTGZFGQUYPUOJ-UHFFFAOYSA-N 499.589 3.802 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSc2nncc3c2[nH]c2ccc(F)cc23)c1C 32810073 ZUPSOZXVLJRUBZ-UHFFFAOYSA-N 487.582 3.848 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)c1ccc(NS(C)(=O)=O)cc1 32927723 BAYLDFUKZDOINR-JTQLQIEISA-N 456.895 3.770 0 40 JHAB CCc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4C(=O)OC)nc23)cc1 35424913 POVOPMLWRSBDCS-UHFFFAOYSA-N 497.511 3.824 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473148 AMERUIWAUJAPJT-UHFFFAOYSA-N 463.921 3.821 0 40 JHAB O=c1c2sccc2n2c(=O)n(Cc3cccc(Br)c3)nc2n1Cc1cccs1 64946493 USIKRQRKLHBOOJ-UHFFFAOYSA-N 473.377 3.793 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)cc1Cl 67217959 DQFIMFBPYYSZEV-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB Cc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1CC(=O)Nc1ccc(Br)cc1F 67323275 PBYOSUQOCXNEMK-UHFFFAOYSA-N 468.233 3.657 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2)sc1C 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CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223153560 NWPQEMCKMOCRJG-LOSJGSFVSA-N 477.634 3.576 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223193325 ONCSIGVRUFYAAJ-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB COc1ccc(C)cc1N([C@@H](C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 223499156 NUTIXCDBVNWTAO-ZDUSSCGKSA-N 480.999 3.969 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224584000 FPHWHZSDELUATJ-XMMPIXPASA-N 487.666 3.504 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 224631077 UXNMQISUXNOBBV-QHCPKHFHSA-N 457.640 3.760 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224641929 XXFVHQDOSHVNJA-XMMPIXPASA-N 487.666 3.649 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ncc(-c2ccc(OC)cc2OC)o1 224872712 OEJPXOWFWRDILO-UHFFFAOYSA-N 470.478 3.734 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225025760 KPAFUBDEVRGNGL-RTBURBONSA-N 494.057 3.746 0 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FVCHXULAMKUQEL-UHFFFAOYSA-N 465.453 3.596 0 40 JHAB Cc1ccc([C@@H](CCC(=O)O)N2CCN(C(=O)c3ccccc3I)CC2)cc1 408613685 ZIRZBVVVJXCTKH-HXUWFJFHSA-N 492.357 3.964 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1 408659401 JMCKMOLLLLHCSF-HVETUWLQSA-N 492.528 3.584 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2OC)cc1 408670226 YTZHOFGESSBMJC-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC 409199811 KDIBRXQLKDUDRB-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409201914 ORSKUVQALAXFKP-RCCKNPSSSA-N 467.547 3.597 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)O 409219541 RRHYAXJBAYICPE-REZTVBANSA-N 494.884 3.626 0 40 JHAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1c(-n2cnnn2)sc2c1CCC2 526052496 KIRMGLHMXITIMY-LJQANCHMSA-N 455.547 3.803 0 40 JHAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)C1 589521011 IGKRXQBLHBQYJG-VGSWGCGISA-N 470.932 3.808 0 40 JHAB O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1 813263 IJQGIAMIUDWVNU-JOCHJYFZSA-N 466.946 3.924 0 40 JHAB COc1cc2cc(CN(CCN(C)C)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC 896128 BKANDSMXJHRCFH-UHFFFAOYSA-N 468.623 3.923 0 40 JHAB CCN1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c(Cl)cc2Cl)CC1 3215612 IEWDRGYGYIKUTR-UHFFFAOYSA-N 460.358 3.711 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)Cc2csc(C)n2)sc2c1CC[C@H](C)C2 3301703 WHKVFURVDVMJAI-NWDGAFQWSA-N 450.582 3.927 0 40 JHAB Cc1noc(C)c1COC(=O)c1cc(Br)cc(S(=O)(=O)N2CCC(C)CC2)c1 3310667 LVEYCOBHEORHTR-UHFFFAOYSA-N 471.373 3.832 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1C 3348585 IPWREMIDMLYBTR-UHFFFAOYSA-N 474.469 3.649 0 40 JHAB COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 3444718 NXUJJAIGNXBLMH-CQSZACIVSA-N 459.351 3.712 0 40 JHAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)cc1Cl 3586755 QZBRNUNEVQPTJY-UHFFFAOYSA-N 456.395 3.848 0 40 JHAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N[C@H]1CCCc2ccccc21 3599310 UOQWHYJYSXSJSE-RBJSKKJNSA-N 453.542 3.870 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)NC1(C(F)(F)F)Oc2ccccc2O1 3647755 JOZSBUYNVKXOIM-UHFFFAOYSA-N 480.424 3.691 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC)c3)cc2Cl)CC1 5946048 KXDNQMZEFNXVPO-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1 6443491 HEYGLKOXXZJTJW-UHFFFAOYSA-N 454.552 3.833 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)no1 6551400 GFXKKWQHLPQEGJ-LVXARBLLSA-N 496.608 3.818 0 40 JHAB COCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 6905482 OGYOAOWSRVCIIL-UHFFFAOYSA-N 473.551 3.601 0 40 JHAB CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 8623268 BYVVROHPBUNUAT-NLJOTIRTSA-N 475.637 3.543 0 40 JHAB biogenic,in-vitro COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 8650373 JGCZDGCLEYKONG-VWLOTQADSA-N 496.585 3.856 0 40 JHAB COC(=O)[C@H]1CC(=O)NN(C(=O)Nc2cccc(Oc3ncc(C(F)(F)F)cc3Cl)c2)C1 8762154 ORNIKQYGPRFCRH-JTQLQIEISA-N 472.807 3.604 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8765595 PAGWDSXUSIBTII-YWFITGJYSA-N 456.926 3.591 0 40 JHAB O=C(CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1)NC[C@H]1CCCO1 8861254 AXSCFQRTXCSBFO-QGZVFWFLSA-N 458.971 3.887 0 40 JHAB Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1nc1n2CCCN1c1ccccc1 9292463 RKKPAANWABARGM-UHFFFAOYSA-N 456.333 3.794 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cccnc2Cl)cc1 9352285 HYGXYZJYDRIKHW-UHFFFAOYSA-N 489.937 3.730 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCC2 9378745 QGLJCOBDRCDBKO-UHFFFAOYSA-N 477.652 3.746 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3Cl)cc2)CC1 9434469 PZTGTMDZIXCVQY-UHFFFAOYSA-N 475.014 3.681 0 40 JHAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 9479239 QAAAAOJHXZQPQU-KKSFZXQISA-N 461.584 3.525 0 40 JHAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9583358 BFSJIIWANGMALR-WMZHIEFXSA-N 499.633 3.797 0 40 JHAB COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9646393 ZUPLIAYEBKNAST-UHFFFAOYSA-N 450.969 3.852 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9662861 RKFFUCFSLKBROM-GOSISDBHSA-N 473.620 3.552 0 40 JHAB CCOc1ccc(NC(=O)COc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1 9691115 JZPPPNGIUWCOLD-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB CC1=NN(Cc2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 9707513 BHUUHQKNFLEANW-UHFFFAOYSA-N 483.359 3.648 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1 9797156 UJTDKOGEXFNMBV-INIZCTEOSA-N 494.038 3.807 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 9882107 YUUZNOFUMQMNOZ-UHFFFAOYSA-N 451.552 3.599 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccccc2F)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9972504 QFDKPGVHPARFRR-FCHUYYIVSA-N 479.460 3.917 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3OC)CC2)cc1Cl 10077768 GCPFITVQHXOQDC-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 10200793 GOKRSPNVOZJXMG-QFIPXVFZSA-N 496.658 3.985 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(C)ccc21 11726363 IPQKZMHOCHSXCT-IIHRVRTASA-N 473.620 3.570 0 40 JHAB COc1cccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nc3c(c2=O)SCC3)c1 12140661 PKSSEHLKSVPNFR-UHFFFAOYSA-N 453.589 3.606 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12589898 PNDQZHOCSQKNEU-RUZDIDTESA-N 479.602 3.690 0 40 JHAB Cc1ccc(NC(=O)CCCOc2cccc(Br)c2)cc1S(=O)(=O)N1CCOCC1 12678624 LPJWUKDAUFTWPM-UHFFFAOYSA-N 497.411 3.576 0 40 JHAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc4c(cc3Cl)OCO4)C2=O)cc1 12789463 CQTRIHGXRZSYDF-HSZRJFAPSA-N 457.914 3.772 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 12885640 UZUXNXKJZBLZMY-QFIPXVFZSA-N 476.570 3.607 0 40 JHAB O=C(COC(=O)c1cccc(N2CCCS2(=O)=O)c1)Nc1ccc(-c2ccccc2)cc1 12886180 IVLNAKMPRZTMFN-UHFFFAOYSA-N 450.516 3.689 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13506783 AOUPNUGKJDGFJP-XMMPIXPASA-N 495.601 3.908 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508800 NBVIZDDMJBMXOE-AREMUKBSSA-N 471.561 3.585 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCS[C@H]1c1ccccc1F 14129684 OXMZEYLPPHQNOE-QFIPXVFZSA-N 499.637 3.668 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(-c4nnnn4C)c3)cc2)cc1C 14519170 DUAMLCXTCPBWEW-UHFFFAOYSA-N 462.535 3.547 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(COc3ccccc3)o2)c(=O)[nH]c1=O 14623414 BLMCYTKKHGZFLE-UHFFFAOYSA-N 468.554 3.784 0 40 JHAB Cc1cc(C)n(-c2ccc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)nn2)n1 14802592 LNIGFOKDNQOHJN-GOSISDBHSA-N 451.552 3.506 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(C[C@@H](O)COc3cccc4ccccc34)CC2)c(C)c1 16043696 MIXVZAALXPTQRF-HSZRJFAPSA-N 468.619 3.511 0 40 JHAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)n1 16751384 AUDFFANSTRCCKL-UHFFFAOYSA-N 473.869 3.902 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 18066072 DESLUJLLHVJIQX-KEZOAJOQSA-N 469.472 3.596 0 40 JHAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 18114600 AJBMTEZLESBDJT-UHFFFAOYSA-N 469.611 3.985 0 40 JHAB O=C(CCN1C(=O)c2ccccc2C1=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 18705472 JLMBMWNJLTZOJF-UHFFFAOYSA-N 450.498 3.842 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1Cl 20006620 YLZLATQRYDBGCP-OAQYLSRUSA-N 476.957 3.694 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3OC)cc2)c1 20021011 FSGSONMXWUJLRS-KRWDZBQOSA-N 470.547 3.761 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc(C(N)=O)c1C 20175650 CICYFCHCLMYEOS-UHFFFAOYSA-N 464.540 3.781 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(OC)c3)cc2)cc1 20460186 POYZOSFQBQGAHN-INIZCTEOSA-N 456.520 3.911 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1Cl 22246720 RGGBGSMVGMUYGQ-JOCHJYFZSA-N 472.994 3.897 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608725 OMIDPNHRGIXNFK-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 27577427 NMUCNZTXXVPIRX-QHCPKHFHSA-N 493.585 3.708 0 40 JHAB CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1OCC 27988761 MFPMFJUIMILCNQ-BXWFABGCSA-N 458.458 3.649 0 40 JHAB O=C(NC[C@H]1COc2ccccc2C1)c1ccc(C(=O)NC[C@H]2COc3ccccc3C2)cc1 28076412 JMCFMNBQJJNJMM-PMACEKPBSA-N 456.542 3.649 0 40 JHAB Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1 31543676 CYAYERPXJTXFGL-UHFFFAOYSA-N 450.520 3.813 0 40 JHAB CC(C)Oc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C)OCO5)n2)cc1 33279697 MRXWNWHUXJOTES-UHFFFAOYSA-N 452.492 3.792 0 40 JHAB COc1ccc2c(c1)c1nc(SCC(=O)N[C@H](C)CCc3ccccc3)n(C)c(=O)c1n2C 33287651 ZYWJXLCBULDMOH-MRXNPFEDSA-N 464.591 3.663 0 40 JHAB Cc1cc(C)cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)c1 40015977 WRACFZSRHBNNJG-UHFFFAOYSA-N 471.623 3.957 0 40 JHAB COc1ccc(NC(=O)NCCC(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)cc1 40090751 GZEHPCNZXSZVER-FQEVSTJZSA-N 462.953 3.953 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2ccc(Cl)cc2)cc1OC 44839284 XJOAEROSDASUFR-UHFFFAOYSA-N 466.987 3.954 0 40 JHAB COc1ccc(Cn2ncc(C)c2NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC 48303015 MREQYBUVLYGBRW-UHFFFAOYSA-N 480.609 3.918 0 40 JHAB COC(=O)C[C@@H](NS(=O)(=O)c1cccc(Cl)c1F)c1cccc(Br)c1 58007349 BJTBSVUYSLNSET-CYBMUJFWSA-N 450.713 3.824 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(C)cc(C)c3)Oc3ccccc32)cc1 64986238 NZJMHOGQODXWFS-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccsc2c1=O 67216342 ZJWISXMANAAEJO-UHFFFAOYSA-N 481.555 3.593 0 40 JHAB O=C(Nc1cc(C(=O)N2CCC[C@@H]2C(=O)N2CCSCC2)ccc1Cl)c1cccs1 69351543 OZZRUXDQLDPZHP-QGZVFWFLSA-N 464.012 3.834 0 40 JHAB O=C([C@H]1CCCN1Cc1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 70004150 FLBHIMGHEMTZNL-JOCHJYFZSA-N 465.985 3.699 0 40 JHAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C\c1ccc(S(=O)(=O)N2CCCCCC2)cc1 97986275 NIFDPRHDAOTWAQ-SSZFMOIBSA-N 494.617 3.550 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(C)cc2)cc1OC 100183233 SSXGTUGCBJLGQX-OPYAIIAOSA-N 458.580 3.512 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)c1 100399043 JGIHADUNNNALOB-TZYHBYERSA-N 460.530 3.942 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)n1 107700746 IUZRJOROFWIPFO-UHFFFAOYSA-N 471.395 3.548 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccc(OC)cc3)C2)cc1Cl 222603323 PQPVOWNUWHEAIB-GOSISDBHSA-N 481.014 3.807 0 40 JHAB COC(=O)c1cn(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc12 222652893 WXEUVBJBRCEGHN-HNNXBMFYSA-N 460.939 3.822 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OC)c(OC)c1 223024884 DVTATALRHQBUMC-INIZCTEOSA-N 477.399 3.952 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1C1CCCC1 223136901 PJYGOVZOSNOBQU-BJKOFHAPSA-N 453.656 3.920 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223593554 PIERSFXVMHXAIS-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2cccnc2)c1C 223713734 OPKRUCPMHZYNEZ-RPWUZVMVSA-N 463.607 3.869 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224185502 ZFWSQEQEBOHSKR-NRFANRHFSA-N 487.666 3.513 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cccc(C(F)(F)F)c1 224399989 WHQXXHSXCGIPLS-UHFFFAOYSA-N 470.513 3.748 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1cc(Cl)cc(Cl)c1 225144563 RNMCRAPOTCYPDB-UHFFFAOYSA-N 457.364 3.917 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)S(C)(=O)=O 225277557 KKQQTQUBTVWAOZ-OAQYLSRUSA-N 496.585 3.621 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c2ccccc2O1 225297509 OBWTUGOWYSINOH-AVRDEDQJSA-N 458.580 3.803 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1)Nc1ccccc1 225500730 OEWCJGWTAAFOJI-RPBOFIJWSA-N 468.586 3.938 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2cccc3[nH]ncc23)CC1 257218523 DDLBYUGXXPGDNX-OAQYLSRUSA-N 462.594 3.759 0 40 JHAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257314513 UXHORPGYKGJRJN-FQEVSTJZSA-N 463.553 3.529 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 408549606 VPAFGSUPEDOLBU-LZYBPNLTSA-N 497.704 3.886 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2)C1 408558655 JWMWNVTVEKZZKS-OAHLLOKOSA-N 457.379 3.719 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)CCc2ccccc2)c(Cl)c1 408618942 GXBCKMFCVUQOGH-KRWDZBQOSA-N 453.004 3.935 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1 408637851 BHNGXTIURCAXQG-HXUWFJFHSA-N 472.497 3.727 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c(C)c3)CC2=O)cc1 408641484 LWVIVHZHZOJSHQ-HPVGEICNSA-N 496.563 3.819 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408664439 QUKMAFBRSJQVDR-UHFFFAOYSA-N 452.294 3.852 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1C 408666397 PMFFSDLNKFKEJH-KLCOADPKSA-N 470.525 3.573 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1 408668645 VGUNHGYDJMHPEC-KNXBSLHKSA-N 464.518 3.806 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(=O)Nn3c(C)ccc3C)c2)CC1=O 408677496 BZFMVEQDGCXVAQ-FQEVSTJZSA-N 460.534 3.879 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(C)o1 408982945 KCGIAYIMDKMNKJ-RKCSUWQLSA-N 493.404 3.524 0 40 JHAB O=C(Nc1ccc(Cl)c(Br)c1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 409005395 ZTYPQBHIBBRUTD-PBHICJAKSA-N 453.720 3.813 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1 409039989 RZQAOCXIFOIOEC-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB CC[C@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409060571 URWGDGGTVDWGNC-INIZCTEOSA-N 453.402 3.863 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 409386135 DCCNEVZAFHOGHX-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB O=C(Nc1nnc(Cc2cccc(F)c2)s1)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 500954123 KRGOUCVFFAYRSO-INIZCTEOSA-N 464.526 3.635 0 40 JHAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]3CN(C(=O)c4cccnc4)c4ccccc4CN32)cc1 585110117 KMKHGLOBTGLCCY-RPBOFIJWSA-N 454.574 3.742 0 40 JHAB COc1cc(CN2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCn1cnnc1 585271259 MFEWHYCIGQGWJY-SANMLTNESA-N 484.572 3.955 0 40 JHAB Cc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)[nH]c2ccc(F)cc12 643554688 IPGXSCHJFVGVID-MHZLTWQESA-N 479.552 3.748 0 40 JHAB CCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)c(Br)c3)no2)c1=O 823024278 LNHSDRXOYRZJHT-UHFFFAOYSA-N 459.275 3.573 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 878493 QRHINWHWLKLHQJ-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1 941702 ZSFJCCSFAZZHGA-OAQYLSRUSA-N 462.889 3.729 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1Br 958968 BXNPDJNEZNMBOD-IBGZPJMESA-N 470.327 3.985 0 40 JHAB Cc1ccccc1C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334719 FKMRQAGKHUJLTP-QGZVFWFLSA-N 462.941 3.545 0 40 JHAB O=C(Cc1cccs1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 1363948 KPFNUQRZWYZPGE-GOSISDBHSA-N 486.619 3.531 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)c1 1907062 CCCDKOOXUKZMOU-UHFFFAOYSA-N 476.514 3.746 0 40 JHAB Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c2c(C)c(C)c(=O)oc2c1 2114582 BLEVSQZIXYSZQD-SFHVURJKSA-N 455.532 3.600 0 40 JHAB biogenic COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 3242184 OPJHWYZZWYFDLX-UHFFFAOYSA-N 468.575 3.566 0 40 JHAB COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1 3358942 WQFNXBISTHQYAM-UHFFFAOYSA-N 461.543 3.530 0 40 JHAB O=C(CSc1nc2ccccc2n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 6144114 INIYCZBDBJABSN-UHFFFAOYSA-N 492.626 3.651 0 40 JHAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8894577 DOLRAGSDAGLCCA-UHFFFAOYSA-N 473.484 3.736 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8897988 TVTCBVYFCZVKBF-UHFFFAOYSA-N 475.936 3.812 0 40 JHAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)n2)c1 8917486 NAMKDDGPUUTSBC-UHFFFAOYSA-N 488.569 3.614 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 9305219 MSKDFGLKHIHFDC-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9417258 IMHYNRQHXDYCMJ-UHFFFAOYSA-N 488.569 3.813 0 40 JHAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 9428825 AEJSJVTYOWJEIH-UHFFFAOYSA-N 486.524 3.902 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)c1nc2nc(C)cc(C)n2n1 9670557 KEKVJAWANQEHLJ-UHFFFAOYSA-N 473.283 3.784 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1 9715386 CRVBUSCCJSSARS-UHFFFAOYSA-N 462.531 3.633 0 40 JHAB Cc1cc(=O)c(C(=O)NCCCn2cnc3ccccc32)nn1-c1cccc(C(F)(F)F)c1 9792896 YPEJXRZLUFQHJU-UHFFFAOYSA-N 455.440 3.730 0 40 JHAB NC(=O)[C@H]1CN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c2ccccc2O1 9803718 OXTHZUWRZFIDDF-HSZRJFAPSA-N 472.570 3.651 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCOCC1 10275941 RRFCHBUGFONNFN-KRWDZBQOSA-N 460.596 3.505 0 40 JHAB CN(CC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)S(=O)(=O)c1cccs1 10694633 RVEATARQWLSZMU-LJQANCHMSA-N 453.589 3.798 0 40 JHAB CC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 11914006 KOIHFFLGZBUWNW-INIZCTEOSA-N 484.412 3.934 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1 12033476 AZZPHQSOVZAQQH-UHFFFAOYSA-N 499.421 3.632 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)CC2=O)cc1 12420869 QTBKNTFCTFNEIX-SFHVURJKSA-N 489.528 3.956 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 12527626 JYYBBKSJSZIIFN-UHFFFAOYSA-N 481.593 3.999 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2cccc(Br)c2)nc2cc(S(N)(=O)=O)ccc21 12627813 ANCSZVIHDDAWLL-LLVKDONJSA-N 483.413 3.585 0 40 JHAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)C(c1ccccc1)c1ccccc1 12776627 GQYLDSFDTZUWRF-UHFFFAOYSA-N 499.583 3.519 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13065294 RMKOQFIVIBSTGU-XMMPIXPASA-N 474.609 3.974 0 40 JHAB O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(Cc2nc3ccccc3s2)CC1 13112209 CVAZKZJDDXEULS-KRWDZBQOSA-N 487.672 3.534 0 40 JHAB CCOC(=O)c1ccc(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)cc1 13495611 XXAWKBRNFLPMIR-UHFFFAOYSA-N 482.334 3.634 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712833 FELLVGGBPQNZRW-NRFANRHFSA-N 464.031 3.850 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 13944956 KYLODENJRVFWSP-KRWDZBQOSA-N 464.541 3.865 0 40 JHAB O=C(NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1 14075823 QROPTHRVYSJCPD-UHFFFAOYSA-N 475.298 3.876 0 40 JHAB C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14129213 YXZWZOMOFJUYKW-CQSZACIVSA-N 493.636 3.647 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)c3ccccc3n2)cc1 14250270 WUZGJDGMUGOAGO-UHFFFAOYSA-N 472.589 3.681 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nn12 14269110 HABBNTQLQHXKSL-UHFFFAOYSA-N 456.984 3.873 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OCC(N)=O 15082319 LKDAWBGGJMYHIW-AWEZNQCLSA-N 470.478 3.599 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 15846488 ZNGRGZXIUNBFQB-UHFFFAOYSA-N 460.596 3.502 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 15974985 DAHHZSNOITVANY-LJQANCHMSA-N 471.623 3.663 0 40 JHAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(C)c(C)c4)n3n2)cc1OC 16047681 SZSUDEPDWBHGIU-UHFFFAOYSA-N 472.592 3.613 0 40 JHAB O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21 17178217 PNTKXTDKZNKPNQ-UHFFFAOYSA-N 450.516 3.852 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)ccc21 17286996 NUSALXFJUQDINQ-UHFFFAOYSA-N 479.624 3.574 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3cccc(F)c3)s2)NC(=O)N[C@@H]1c1ccco1 19241228 SPBLMMQRZHWNCD-MRXNPFEDSA-N 475.527 3.977 0 40 JHAB CCC[C@H](C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 19856034 AJZLUTPODNGMDC-HNNXBMFYSA-N 485.002 3.866 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857518 YGSWLIIVJXBADS-HNNXBMFYSA-N 455.349 3.769 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004706 NYFYHTLWPSZMHK-HSZRJFAPSA-N 480.586 3.927 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(Cc4nc(-c5ccc(C)c(F)c5)no4)CC3)n2)cc1F 22931614 LRTLFXZNFWQKLM-UHFFFAOYSA-N 466.492 3.999 0 40 JHAB COc1cc2nc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)[nH]c(=O)c2cc1OC 23968719 XMCCDZUNFWQCQK-ZDUSSCGKSA-N 485.591 3.732 0 40 JHAB O=C(CN(Cc1ccco1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)Nc1ccccc1 24502167 HXPJUDMAKGFRSD-UHFFFAOYSA-N 463.509 3.938 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)CC2=O)cc1OC 24761890 JCKZCUBVGKCECQ-HSZRJFAPSA-N 450.579 3.576 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(NC(N)=O)cc3)c2)cc1 25885001 XDVOQKOFLDSHJE-UHFFFAOYSA-N 454.508 3.629 0 40 JHAB CCN(c1ccc(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1)C(C)C 31252757 BVNZOQZJLIOZIJ-UHFFFAOYSA-N 494.621 3.658 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1C 32865629 BHLZAUJZXVEMMU-UHFFFAOYSA-N 471.623 3.871 0 40 JHAB CCOc1ccc(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 32944967 OWJKPPJIGOXOPC-UHFFFAOYSA-N 456.520 3.606 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccnn3Cc3ccco3)cc2)cc1 32988106 DUZMWHXKSFSBGR-UHFFFAOYSA-N 450.520 3.910 0 40 JHAB O=C(NCCCn1nc2n(c1=O)CCCC2)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 40135664 WETAYHZKWUKSMQ-UHFFFAOYSA-N 490.995 3.766 0 40 JHAB COc1cccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3n2)c1 40484888 NJFVCWLLTZSRML-UHFFFAOYSA-N 468.469 3.692 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)/C=C/c1ccccc1 41089535 JZOJSOPBECLABV-DHZHZOJOSA-N 459.458 3.613 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1 67236244 ATXHJSADAHMZMO-UHFFFAOYSA-N 466.519 3.582 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1 89969083 VDZBXNFLQDFBTH-UHFFFAOYSA-N 473.624 3.645 0 40 JHAB COC(=O)[C@H](N[C@@H]1c2ccccc2C(=O)N1CCc1ccccc1)c1ccc(OC)c(OC)c1 95483066 XITZHQKPEJJQPR-RPBOFIJWSA-N 460.530 3.905 0 40 JHAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)NCCc2cccs2)cc2c1OCO2 96336002 MRJTWLMZHJMEHM-RDPSFJRHSA-N 491.521 3.844 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)/C=C\c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 96579127 WPTUNJSSAZRDBE-RAXLEYEMSA-N 476.920 3.660 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101193699 JWRCGTJYUIJFDO-AKFKNWHVSA-N 478.476 3.903 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccccc1 223137881 DSCOUVSSNTYBOR-FTJBHMTQSA-N 475.662 3.853 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1ccc(Cl)c(C(F)(F)F)c1 223687968 IKMBRTNTPBLKLW-UHFFFAOYSA-N 452.857 3.623 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1C(=O)N1CCCCC1 223771177 FESZMWKPLCPFBD-UHFFFAOYSA-N 460.596 3.802 0 40 JHAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)CCN3C(=O)C1CC1)CC(C)(C)O2 224290119 PNWMZDPWWPCYDM-FQEVSTJZSA-N 456.564 3.575 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1C(=O)N1CCCC1 224318466 ZAARAFIHSPLBRU-UHFFFAOYSA-N 455.001 3.655 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225092549 QXKOCPOYQMAXKR-HSZRJFAPSA-N 491.629 3.706 0 40 JHAB CCOc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 225102579 ZOWZVWCZXNPDTE-UHFFFAOYSA-N 487.390 3.974 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Br)c(C)c1 225432793 XKBBUZOPLNCVDP-OAHLLOKOSA-N 451.336 3.747 0 40 JHAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1 225556429 CEBKVCRBEMEMBS-SFHVURJKSA-N 488.997 3.758 0 40 JHAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1C 225683409 FLVUELVKWBAWMN-ZEQRLZLVSA-N 463.607 3.839 0 40 JHAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1C(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 257296033 RAXJSUGEMJKMCG-HSZRJFAPSA-N 459.550 3.891 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260785231 LSWOMBWJXCGQLT-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB COc1ccc(OC)c(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)c1 260951389 XXLFARWPYYXJHE-IAGOWNOFSA-N 460.596 3.615 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)c1 408583801 KGUBSVKGEFCFTM-QFIPXVFZSA-N 471.966 3.827 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(C)cc1 408588643 CCMDNDPJZWDAJP-RQZCQDPDSA-N 489.322 3.713 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408694166 DJCLBGWREICVLI-UHFFFAOYSA-N 466.003 3.911 0 40 JHAB COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccccc1Cl 408918891 QGHPBRYWHJHDAD-VGOFMYFVSA-N 484.677 3.713 0 40 JHAB O=C(CNS(=O)(=O)c1ccc(I)cc1)Nc1ccc(-c2ccccc2)cc1 408997380 GNOXZSOGZXPVQU-UHFFFAOYSA-N 492.338 3.875 0 40 JHAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 409228755 DQDBTCMPNBDJGV-WOJGMQOQSA-N 474.922 3.957 0 40 JHAB COc1c2c(c(Br)c3c1[C@@H](CC(=O)NC1CC(C)(C)NC(C)(C)C1)N(C)CC3)OCO2 1547138819 GXRMXHWCFPRTDJ-OAHLLOKOSA-N 496.446 3.531 0 40 JHAB biogenic COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(OC)cc1 650969 RMEOQENLSVUTST-UHFFFAOYSA-N 475.530 3.855 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 901617 VTOWUNVCGOTUPI-RUZDIDTESA-N 473.533 3.866 0 40 JHAB O=c1c2cc3c(=O)n(CCc4ccc(Cl)cc4)c(=O)c3cc2c(=O)n1CCc1ccc(Cl)cc1 1051212 SLOJEUUIOUNBGM-UHFFFAOYSA-N 493.346 3.705 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 1376195 APQNZRQSTOTPLV-VWLOTQADSA-N 484.491 3.649 0 40 JHAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(=O)OC)cc2)C1=O 2095253 IQOHSKXEHOWFCV-WIOPSUGQSA-N 459.546 3.830 0 40 JHAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 3334505 QABYISMCFHBTEM-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB Cc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2n1 3637532 PYYLIOJHGDVNCA-DQRAZIAOSA-N 468.513 3.730 0 40 JHAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6410237 VWDGHLIUXKNNHQ-UHFFFAOYSA-N 467.591 3.787 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1OCC 8719276 QEXOZODURNOQES-IEBWSBKVSA-N 485.606 3.522 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1N1CCCC1=O 8751436 ZNGPRZSXQKXGHU-UHFFFAOYSA-N 469.607 3.949 0 40 JHAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 8777410 ZGAVOSISUZGBJQ-UHFFFAOYSA-N 468.922 3.513 0 40 JHAB COC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1 8850607 CQDHHMHLLMDUJS-UHFFFAOYSA-N 498.586 3.800 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 8876455 XHQQIGWWFXMFSA-BCZIVGSGSA-N 472.589 3.693 0 40 JHAB biogenic CCC(=O)Nc1ccc2c(c1)C[C@]1(C(=O)NC(=O)N(Cc3ccccc3)C1=O)[C@H]1CCCCCN21 8974476 QOSRNCDSMMMUJZ-AJTFRIOCSA-N 474.561 3.605 0 40 JHAB CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 9260578 NQPZIFDAKLYMBF-GZTJUZNOSA-N 458.312 3.688 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 9440552 OYQZZWPWGHWUNQ-UHFFFAOYSA-N 463.865 3.624 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 9446525 FWRPBPLRTMIEGN-LPHOPBHVSA-N 464.609 3.530 0 40 JHAB COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)n2)c(OC)c1 9512389 UBKABFLXBULOPB-RUZDIDTESA-N 458.474 3.874 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)Nc1ccccc1 9661939 FATJKOMUAIZIIZ-UHFFFAOYSA-N 450.516 3.624 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1 9698217 KLAJXPYLSXANPW-UHFFFAOYSA-N 488.591 3.642 0 40 JHAB CC1=NN(Cc2ccccc2C)c2nc3c(c(=O)n(Cc4ccccc4C)c(=O)n3C)n2[C@@H]1C 9707518 AYHDVZJPYOKAKU-LJQANCHMSA-N 456.550 3.519 0 40 JHAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1nc2ccccc2s1 9833363 MHSWGPJXFKQREN-UHFFFAOYSA-N 479.027 3.805 0 40 JHAB Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3Cl)c2cc(=O)n1CCCN1CCCC1=O 9972281 OPWIRJKWKBGRBM-UHFFFAOYSA-N 490.991 3.977 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2cccc(C)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973672 RAXQFFPPOCVMOO-UHFFFAOYSA-N 480.590 3.912 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 10014016 GUXYWCOBLVHDST-UHFFFAOYSA-N 466.559 3.735 0 40 JHAB COc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 10285571 VKBDMBJYNCLIOW-UHFFFAOYSA-N 454.548 3.871 0 40 JHAB CNS(=O)(=O)c1cc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)ccc1Cl 11965693 WRVPXXRFQZDFFY-UHFFFAOYSA-N 450.973 3.710 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)CCC(=O)OCCc1ccccc1 12137262 WPPCCNSZHRWVCB-UHFFFAOYSA-N 455.580 3.594 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)Nc1ccc(OC(F)(F)F)cc1 12237704 UOMHCIHEYPNYBT-UHFFFAOYSA-N 463.803 3.773 0 40 JHAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc1S(=O)(=O)NC1CCCC1 12569558 WLNCQOMVAZBOMU-FYYLOGMGSA-N 483.634 3.673 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1 12689806 RARXEWWIRKGOJK-UHFFFAOYSA-N 473.558 3.971 0 40 JHAB COc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1OC 12706048 SWXJBIDFKLBUSK-VQIMIIECSA-N 460.958 3.683 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1 12789954 OUWRSLZCXZOEHG-UHFFFAOYSA-N 456.395 3.880 0 40 JHAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1 12887067 AZTUDTFBUFNIOQ-KXXXHFJOSA-N 470.573 3.591 0 40 JHAB biogenic Cc1sc2ncnc(N3CCC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)CC3)c2c1C 13039327 COWGQYOKYBBQJY-UHFFFAOYSA-N 476.606 3.961 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 13068465 LCCBUDQIRZIDLI-RTWAWAEBSA-N 475.010 3.929 0 40 JHAB O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13164241 PKZISPYLXUICFX-MDZDMXLPSA-N 495.370 3.549 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13506628 YADJHEGHMGVRAB-DEOSSOPVSA-N 479.533 3.753 0 40 JHAB CC(C)n1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 13810099 BEZWTBIKVXRFCD-UHFFFAOYSA-N 473.376 3.852 0 40 JHAB CCOC(=O)C1CCN(C(=O)CCN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)CC1 13955658 UDDBYXADKVJPBN-VWLOTQADSA-N 459.546 3.905 0 40 JHAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(Br)c2)N1 14009272 JRUIGGNTQZDKGW-RIYZIHGNSA-N 452.102 3.971 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N[C@@H](c1ccccc1)c1cccs1 14169599 PHZUKXOEEHOAMM-OFNKIYASSA-N 458.543 3.598 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(c3ccccc3)=N2)Cc2ccco2)cc1 14307523 WIWFPDKDIFBSGX-UHFFFAOYSA-N 467.547 3.506 0 40 JHAB Cc1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 14738937 TZJZAUXBKLPQJS-UHFFFAOYSA-N 482.558 3.826 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C)N1C(=O)COc2ccccc21 15019269 IZZCUWJGYPVFCC-CYBMUJFWSA-N 457.943 3.686 0 40 JHAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@@H]21 15229311 SMKPRHGOELKOOX-YTFSRNRJSA-N 474.944 3.530 0 40 JHAB O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 15318555 BPLJGZJTHROUNW-UHFFFAOYSA-N 484.021 3.823 0 40 JHAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 15990405 GUIWBLFXCDTZAV-UEQSERJNSA-N 453.473 3.583 0 40 JHAB Cc1ccc(-c2cnc(S[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 18599186 XBSYBMJECIDETL-PKOBYXMFSA-N 455.605 3.632 0 40 JHAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCOC(=O)c3ccncc3)c2c1 19792953 YYKPSRLYTXTTCX-UHFFFAOYSA-N 451.479 3.642 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccccc2OC)cc1 19898568 LCVCSQYKLAWSEI-QFIPXVFZSA-N 487.512 3.868 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1OC 19932449 HRYJTCGBBUWVQF-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20021479 APUAWNZNYALEJM-UHFFFAOYSA-N 470.391 3.992 0 40 JHAB Nc1cc(N)nc(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)n1 20102709 YCBHVIOIKDIZET-UHFFFAOYSA-N 452.584 3.527 0 40 JHAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20454295 NWSCBJGYUJBTMT-UHFFFAOYSA-N 455.558 3.936 0 40 JHAB Cc1c(CC(=O)NCC2(N3CCN(C)CC3)CCCCC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 20759814 JHJKHIJRAJPUMY-UHFFFAOYSA-N 495.664 3.814 0 40 JHAB biogenic COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 21755886 YLUYPTBCDGYYSH-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 22568095 ZZQPPZKDFHPJLJ-UHFFFAOYSA-N 475.467 3.865 0 40 JHAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cc(OC)cc(OC)c2)cc1 22716194 ARYBMEGCPNWNEK-UHFFFAOYSA-N 479.558 3.997 0 40 JHAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc(N2CCCCCC2)cc1 22780553 KEEWVBCAYNPSDM-UHFFFAOYSA-N 484.044 3.915 0 40 JHAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 23865503 RJMVDBLKAVUVJG-XMMPIXPASA-N 472.511 3.741 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(-c2cn3ccsc3n2)cc1 24348760 OSVBLNOMKNYEKA-UHFFFAOYSA-N 498.586 3.531 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 26111700 TXONKPRJOLXOAR-UHFFFAOYSA-N 497.661 3.926 0 40 JHAB CCNS(=O)(=O)c1ccc(C)c(C(=O)N[C@@H](C)c2ccc(OCc3cccnc3)cc2)c1 32677861 XFEGVFWIDUQSFW-SFHVURJKSA-N 453.564 3.758 0 40 JHAB CCOc1ccc(-c2noc(CSc3nc4[nH]ncc4c(=O)n3-c3ccccc3)n2)cc1OC 33292204 GLTWAMPGXSGJCL-UHFFFAOYSA-N 476.518 3.858 0 40 JHAB COc1ccc(/C=C2/C[C@H](C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)NC(N)=O)cc1 33470608 JEABKCWCRPDGBG-SUCHYCSPSA-N 459.502 3.718 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 35152040 OPFRNKXEIYUUDY-CQSZACIVSA-N 457.531 3.668 0 40 JHAB Cc1ccc(CN2CCCN(C(=O)c3sccc3S(=O)(=O)N3CCCCC3)CC2)cc1 36800911 VZTGJFCUCREAOX-UHFFFAOYSA-N 461.653 3.579 0 40 JHAB CN1CCN(C(=O)c2nn3c(c2Br)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)CC1 38177090 WATDLIQOTMANPR-ZIAGYGMSSA-N 472.309 3.694 0 40 JHAB CC(C)[C@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)c1nc2ccccc2[nH]1 40071950 COJBVYZLOFWXJG-OZXSUGGESA-N 459.550 3.765 0 40 JHAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)no1 40087034 RFYPZYQAHIOJGK-ZDUSSCGKSA-N 480.593 3.544 0 40 JHAB CCc1nn2c(ncc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccc(Cl)cc1 40397559 BWKDPSDNDCFUAG-UHFFFAOYSA-N 451.958 3.649 0 40 JHAB C[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 44874176 TVKFJWJMFCJGTF-GOSISDBHSA-N 464.031 3.797 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 57297016 DKIRTHSHNGUIOK-SFHVURJKSA-N 499.596 3.816 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 59132900 UAEWQVCUOPLQCP-UHFFFAOYSA-N 459.549 3.555 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1nc2ccccc2s1 67694882 JFFACHRVEZGCPQ-UHFFFAOYSA-N 466.519 3.661 0 40 JHAB CC(C)[C@@H](C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1)N1C[C@H](C)O[C@H](C)C1 84706017 VPJIJBSIWRAXQR-UEXGIBASSA-N 451.011 3.540 0 40 JHAB COc1ccccc1-c1ccc(N2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(=O)[nH]n3)C2)nn1 90614045 OOPFVWZVMRDCIV-SFHVURJKSA-N 482.544 3.758 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3C(C(=O)Nc4ccccc4)=NN(c4ccc(C)cc4)[C@H]3C2=O)cc1 100982856 GSKSIMHTEPVOHS-ISKFKSNPSA-N 468.513 3.767 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 197816810 IGFICIYSYBZMOP-UHFFFAOYSA-N 458.367 3.536 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)s1)c1ccccc1 222603125 NPBVVGLOQREAAD-UHFFFAOYSA-N 469.013 3.656 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](CC(C)C)c1ccccc1 222873650 SIRPUWAKOBNQLP-QHCPKHFHSA-N 474.623 3.552 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223131856 AVTLVUDFDGTUNL-VQTJNVASSA-N 491.629 3.558 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223248175 CIRCTDPDFDYMGS-QFIPXVFZSA-N 491.629 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 223647402 GJFWYBTZQPBPNA-UHFFFAOYSA-N 460.596 3.586 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223809718 MQQNVEPQLSPMFV-NRFANRHFSA-N 499.677 3.800 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1C 223911914 WEUVHQXKALGETL-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB O=C(NCCOc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224205952 RLCYYBACPPGVQZ-KRWDZBQOSA-N 471.406 3.730 0 40 JHAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)s1 224643890 FRLZTRTZIXYETQ-INIZCTEOSA-N 497.023 3.817 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224785811 WLPXNVSHHAKMGO-UHFFFAOYSA-N 490.069 3.794 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225083901 YWGHZUQTLAMOSN-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225148903 UPSQAOOZSCDOSW-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 225265600 CSNOKKAITUZWEA-MRXNPFEDSA-N 458.923 3.711 0 40 JHAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3onc(C)c3C)cc1)[C@@H]2C(=O)O 225750610 VAXQPOSRJVZBNW-RAUXBKROSA-N 473.551 3.724 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1 226071381 YFXFJGAVNAZBJJ-UHFFFAOYSA-N 490.607 3.518 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 248119336 DESLUJLLHVJIQX-YCAMKHIRSA-N 469.472 3.596 0 40 JHAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccc(F)c(Cl)c3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257293037 QNXCROZQEAXSMY-MBSDFSHPSA-N 491.966 3.692 0 40 JHAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 257296034 RAXJSUGEMJKMCG-QHCPKHFHSA-N 459.550 3.891 0 40 JHAB CC(=O)N1CCN(Cc2ccnc(N3CCCCC3)n2)C[C@@H](Cc2cncc3ccccc23)C1 257297947 RJLOVLDLROGTHF-JOCHJYFZSA-N 458.610 3.538 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1 260772504 YWSRBWHBQSCXLD-HXUWFJFHSA-N 479.602 3.886 0 40 JHAB Cc1ccc(C)c(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 260899750 PVTQARRKRRRJFE-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB CCOc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 260901693 NACVSVVUVZRUES-FQEVSTJZSA-N 496.585 3.545 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)c1 408561630 UHTVIXAPDCZSBC-CQSZACIVSA-N 472.485 3.762 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]21 408662893 OBRRDZXRRZPWRG-RFVSGWPVSA-N 497.345 3.946 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3C2=O)no1 408665859 QNHAHVJHDTVVEI-UHFFFAOYSA-N 455.426 3.732 0 40 JHAB Cc1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1C 408670768 XDTIGSVFLJTYFC-SALAOISXSA-N 494.547 3.677 0 40 JHAB O=C(Oc1ccccc1/C=c1\sc2nc3cc(Br)cnc3n2c1=O)c1ccccc1 408720853 FXDORSUSGZXLBP-ZDLGFXPLSA-N 478.327 3.834 0 40 JHAB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)c(Br)cc1OCC(=O)O 409089251 ZFBCMHKUWLUCBR-NVNXTCNLSA-N 483.384 3.654 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409154462 AYKLHLYFDBEPHU-UHFFFAOYSA-N 488.013 3.858 0 40 JHAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)c1 409161988 YDHCGNAHBKRPFC-RQZCQDPDSA-N 458.517 3.547 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC(=O)O 409169305 PHEHACWIFPFHJI-YBFXNURJSA-N 484.530 3.841 0 40 JHAB CCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O 409223060 YRKNXPYIXYBATO-OVCLIPMQSA-N 458.330 3.846 0 40 JHAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409361372 RLBJRIHBNPFORC-CSKARUKUSA-N 473.961 3.976 0 40 JHAB O=C(NCc1ccccc1)[C@H]1C[C@@H](NC2CCC(F)(F)CC2)[C@H](c2cnc(C3CC3)[nH]2)[C@@H]1O 2332241966 XDVLMTWQKTVEFB-YVNJGZBMSA-N 458.553 3.604 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OC(=O)c3ccccc3)cc2)n2nnnc2N1 703587 AHXVVMAGCKYYOW-JOCHJYFZSA-N 452.474 3.820 0 40 JHAB COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(OC)c1 903627 BISQFCFSRGBMSR-UHFFFAOYSA-N 452.532 3.703 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 923506 XYAAWCXUYIEJAP-NRFANRHFSA-N 456.564 3.523 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 1373193 MJPPMACTBVHYFM-UHFFFAOYSA-N 480.572 3.968 0 40 JHAB Cc1cc(C)nc(SCC(=O)NCc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2C)n1 2259965 RGHVNBUITWEVMH-UHFFFAOYSA-N 459.575 3.724 0 40 JHAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 2397951 TZHRKWDFHIFUQF-HXUWFJFHSA-N 469.559 3.951 0 40 JHAB COC(=O)[C@H](NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(C)C 5062893 SBLPZHPLTZEJGD-NHCUHLMSSA-N 458.580 3.529 0 40 JHAB CCOC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)[C@H](Cc1ccc(OC)c(OC)c1)C(=O)OCC 5121317 TVADNSHPOHAXAN-PMACEKPBSA-N 474.550 3.865 0 40 JHAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c12 6443518 JUIQATWJOHTSTR-FQEVSTJZSA-N 465.575 3.621 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1 6501405 HKMPRUQWMYZXHO-OAQYLSRUSA-N 480.569 3.511 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1cccc(OC)c1 6821086 VDZRWRZECVXGLE-JOCHJYFZSA-N 496.999 3.873 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1 8400754 CEASADYVJAFNOM-UHFFFAOYSA-N 467.595 3.847 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607306 OQIKHDFSRDZPDC-UHFFFAOYSA-N 460.515 3.946 0 40 JHAB C[C@H](OC(=O)/C=C/c1cc(Br)ccc1F)C(=O)Nc1ccc2c(c1)OCCO2 8881478 IVXGUPKESXVUCY-YGOPWGPOSA-N 450.260 3.943 0 40 JHAB COc1ccc(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9060744 QMLKKNXQTGCRMW-SJORKVTESA-N 470.975 3.771 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C 9128175 QLLXOZWJMQYZJG-UHFFFAOYSA-N 484.574 3.616 0 40 JHAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)CC1=O 9199603 SJCPXRKNNMDNBR-MRXNPFEDSA-N 452.536 3.891 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9221379 CRISVBWTLDCHET-UHFFFAOYSA-N 468.966 3.667 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1 9224165 ITIDMZAPDVGWEA-HXUWFJFHSA-N 463.559 3.783 0 40 JHAB COc1cc(CCC2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc(OC)c1 9255941 XMFPFYCHMYBZAO-UHFFFAOYSA-N 465.594 3.879 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cc3ccc(OC)cc3)scc12 9381355 QGRBNBWDSFGLOY-UHFFFAOYSA-N 463.515 3.814 0 40 JHAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9462695 STTYUPQSVOGDFK-FUMNGEBKSA-N 480.362 3.943 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)ccc1c23 9505838 DIQUHACZCGZBHJ-SFHVURJKSA-N 455.561 3.673 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)COc3ccc(Cl)cc3C)C2=O)cc1 9508421 PTSMJULLNBRAOY-UNOMPAQXSA-N 460.939 3.889 0 40 JHAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)NCCN1C(=O)CSC1=O 9562371 LLBKUTSVCDBGQP-UHFFFAOYSA-N 497.960 3.832 0 40 JHAB CCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)cc1 9572665 ASYVLCDRFHZDBN-UHFFFAOYSA-N 461.565 3.527 0 40 JHAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)c(OC)c2)SCC3)cc1 9603093 XOLXDUJPYXRWER-UHFFFAOYSA-N 485.587 3.637 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccccc1OC(F)F 9738535 PFPHZABKWNIEET-UHFFFAOYSA-N 482.486 3.946 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C(=S)N2Cc2ccco2)cc1 9762580 SFNKKEXJVDZYMV-JOCHJYFZSA-N 463.559 3.857 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)cc1 9765397 ZANNRTNEIWXXEG-UHFFFAOYSA-N 479.558 3.665 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2 9953274 OFABTJMUZODEFK-UHFFFAOYSA-N 459.531 3.526 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10359341 UYXWAZNUMSNBEW-UHFFFAOYSA-N 456.539 3.773 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NCC(=O)Nc3ccc(F)cc3)nnc2-c2ccncc2)cc1 10731074 XSQPQWYURNMXTF-UHFFFAOYSA-N 476.537 3.624 0 40 JHAB O=C(NCCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 11163752 BWTNDUPSZJYCKL-UHFFFAOYSA-N 488.613 3.785 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)ccc1F 11468118 JXAOKWWTSUQWGN-UHFFFAOYSA-N 491.541 3.600 0 40 JHAB COc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1OC 11647762 XRVQXSOSHTVTPR-UHFFFAOYSA-N 470.503 3.794 0 40 JHAB COc1cc(S(=O)(=O)N(Cc2ccccc2F)[C@H]2CCCC[C@@H]2C)ccc1-n1cnnn1 12469899 YTQNIDJRLVZHBD-JXFKEZNVSA-N 459.547 3.580 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12489550 NCZKUODYBPKVCW-SQJMNOBHSA-N 491.613 3.856 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)C(=O)Nc2ccc(C)cc2)cc1 12641772 DHAFLJSYPSXVSS-DQEYMECFSA-N 493.604 3.750 0 40 JHAB Nc1nc(COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)nc(Nc2ccc(Cl)cc2)n1 12794709 XHTZKFCOSDVAJV-OAQYLSRUSA-N 468.926 3.523 0 40 JHAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1 12854289 VKVQTXOAXGCKGV-UHFFFAOYSA-N 457.379 3.953 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCCCCC1 13039565 QHWRGRPEXZKLEG-INIZCTEOSA-N 478.542 3.583 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1 13501569 MBAAOOYFPPDRDB-UHFFFAOYSA-N 464.591 3.871 0 40 JHAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 14273169 XGZQIVMCPCDINF-UHFFFAOYSA-N 468.101 3.698 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Oc1ccccc1 16490937 OQLMZTXSMDJSIT-UHFFFAOYSA-N 468.531 3.517 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3OC(F)(F)F)cc2)C[C@H](C)O1 16724522 RBGYPBXGYXCKTG-KBPBESRZSA-N 458.458 3.635 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)cc1F 16956598 AZTRGGAZWZTFCW-UHFFFAOYSA-N 489.617 3.797 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(Cl)cc3)n2C)NC(=O)N[C@H]1c1ccco1 18412566 JFEQATAOTQEBEA-KRWDZBQOSA-N 473.942 3.692 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)C[C@H](C)c2ccccc2)CC1 18835124 FRQFIPJIQTUWHV-NRFANRHFSA-N 486.682 3.991 0 40 JHAB O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1 19929826 HCEPFDZJHZFLRC-UHFFFAOYSA-N 455.440 3.966 0 40 JHAB Cn1c(=O)oc2cc(S(=O)(=O)N3CCCc4cc(Br)ccc43)c(Cl)cc21 20428111 IQNMWGKFLYLSIH-UHFFFAOYSA-N 457.733 3.689 0 40 JHAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c(C)c1 20457542 OOXRVEJCHFBRCP-HNNXBMFYSA-N 486.375 3.551 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)CCCC2)c1 21603284 UYYFGJOCPGWBGY-UHFFFAOYSA-N 476.620 3.569 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c1C 23565033 JFFGTLDQODKZSY-PMACEKPBSA-N 454.596 3.650 0 40 JHAB Cc1ccc(NC(=O)[C@H](Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1 24763036 CBLOEDWICRKTMJ-XMMPIXPASA-N 465.575 3.808 0 40 JHAB COc1cc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)ccc1OCCC(C)C 26687185 BKQCQYAMFWXMBX-HMAPJEAMSA-N 479.558 3.725 0 40 JHAB O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 29796840 ZALNKZHCKPZZQX-NRFANRHFSA-N 489.553 3.996 0 40 JHAB CC(C)Oc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 30850387 LBOFRVHUYFCHAI-UHFFFAOYSA-N 465.015 3.985 0 40 JHAB Cc1nc2c(C(=O)N3CCc4ccccc43)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616475 PZUGIQBIJTVHHL-HXUWFJFHSA-N 472.570 3.969 0 40 JHAB CN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(I)cc4)cs3)cc2C1=O 32787756 ODPYHQPHJZJJQE-UHFFFAOYSA-N 489.294 3.893 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1cc(S(=O)(=O)NC)ccc1F 32853927 DRGUAPLPJRJYDE-UHFFFAOYSA-N 469.487 3.621 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)CC2=O)cc1Cl 32882860 FTEQVDIKAQYQJN-HOTGVXAUSA-N 482.968 3.993 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)cc1OCC 32913822 DXQJJOSSDMKBGX-UHFFFAOYSA-N 467.657 3.745 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 32999532 WBWZHJJRORJVNZ-UHFFFAOYSA-N 484.512 3.546 0 40 JHAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nn1c(C)nnc1SC 33733687 HJJXVBJNJGFQLI-SNAWJCMRSA-N 462.167 3.626 0 40 JHAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 40066791 IFMFORZJXYBQDS-AOYPEHQESA-N 469.541 3.854 0 40 JHAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1 40266386 CREXYQHQGLNEEU-RPBOFIJWSA-N 467.529 3.884 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)Nc3cccc(OC)c3)c2)c2c(c1=O)CCCC2 46027533 ADFDVUNHVVTQKG-UHFFFAOYSA-N 453.564 3.927 0 40 JHAB CC(C)[C@@H](NCC(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccc2c(c1)OCCCO2 57303693 WQXDVRPPRKLXGI-JOCHJYFZSA-N 457.596 3.813 0 40 JHAB COc1ccc(OC)c(CNC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)c1 67260866 YAKIEIHEZAWJLP-UHFFFAOYSA-N 460.534 3.504 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689699 OPJXEYVXKIADQL-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)CC2=O)c1C 96585721 GNNAHRIJSYJDFU-DBRLUCFCSA-N 463.559 3.509 0 40 JHAB Cc1occc1C(=O)Nc1cc(NC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)ccc1F 97160142 NUYXTAOMERSCSL-WSTZPKSXSA-N 460.531 3.644 0 40 JHAB COc1ccc([C@H]2C[C@H](c3ccc(OC)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102766584 GVTLANPTDJRFMC-MYDTUXCISA-N 485.544 3.897 0 40 JHAB COc1ccc([C@H](C)NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 113940001 CIXAYIZPOWTYMP-HNNXBMFYSA-N 454.976 3.781 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc2c(c1)OCCO2 222706412 IMAXSQPIYNJJMX-HNNXBMFYSA-N 496.988 3.670 0 40 JHAB O=C(NCc1ccc(CN2CCCC2=O)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 223574187 ADMIZCMXWGAJDC-KQWNVCNZSA-N 459.571 3.958 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223719171 AJAWNECCCYPKLK-IBGZPJMESA-N 494.057 3.748 0 40 JHAB Cc1cccc(C)c1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 224045259 UVINSPRAPXMWQR-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224427926 JZUBWMMCHZXTBJ-NSHGMRRFSA-N 494.419 3.578 0 40 JHAB Cc1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1S(=O)(=O)N1CCCCC1 224610565 UTCCZMUDOMHDHK-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 224713082 IWBCGVUNHSPYBG-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224965682 IOBWXBNBQNECRL-XMMPIXPASA-N 477.605 3.685 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225203665 GGCXDYDMVRKVJR-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225832730 ZHJSDHAHOWYKJH-GOSISDBHSA-N 487.622 3.579 0 40 JHAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225889127 OQJIFELUSFTPRL-PMACEKPBSA-N 467.687 3.980 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)CC2)cc1 226075055 CSGUEHWFHMHEHK-UHFFFAOYSA-N 498.605 3.832 0 40 JHAB CC1=C[C@H]2[C@H]3[C@H](C(C)=C4[C@@H]5OC(=O)[C@H](C)[C@H]5CC[C@@](C)(O)[C@@H]43)[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@](C)(O)[C@H]23 253591333 PZHWYURJZAPXAN-UBGHLPAKSA-N 496.644 3.802 0 40 JHAB biogenic O=C(COc1cccc2c1ccn2Cc1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 257199262 XPXZDTOWQUEPMS-FCHUYYIVSA-N 453.542 3.876 0 40 JHAB CNC(=O)c1cnn2c([C@H]3CCCCN3C(=O)c3ccnc(Cc4ccccc4F)c3)ccnc12 257271951 NALPVSGBXQDSND-JOCHJYFZSA-N 472.524 3.581 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260968339 MCFXMIKSDHYUGN-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 408576335 XHQHOSPDFNMEJF-WYMLVPIESA-N 451.548 3.680 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccccc2)cc1Cl 408584443 PUDSDKPHKNHDRS-UHFFFAOYSA-N 472.994 3.898 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 408615261 ODFQZDCSFMAXRD-OAQYLSRUSA-N 457.530 3.612 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408645064 UHKRZKQXYIUDCK-QCWVNVONSA-N 472.541 3.743 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408651411 CIROXJAORLAWFK-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408658580 LGZVKDBSQZRCIC-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(Cl)cc1 409145549 RDMCIRUALXLZOH-UHFFFAOYSA-N 485.993 3.717 0 40 JHAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N[C@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)no1 512073688 OIPQGPVKRKXBKP-MGPUTAFESA-N 479.562 3.725 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@]3(CCCN(Cc4csc(C)n4)C3)C2)c1 2056223734 CVDJPWQIDSCRDS-JOCHJYFZSA-N 465.641 3.536 0 40 JHAB COC(=O)CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2314294 WXGYOQJQSONGJY-UHFFFAOYSA-N 470.576 3.520 0 40 JHAB CCS(=O)(=O)N1CCC(c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)CC1 2730130 JTCINFPUIIJOQD-UHFFFAOYSA-N 485.010 3.848 0 40 JHAB CCOC(=O)[C@](NC(=O)c1ccccc1OCC)(Nc1ccc(C(C)=O)cc1)C(F)(F)F 3103564 GDKCEFKYECQZFT-OAQYLSRUSA-N 452.429 3.952 0 40 JHAB biogenic O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(Br)cc1 4157218 NIVFBFHACHPWMA-GQSCTRQFSA-N 480.314 3.800 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCCCC3)cc2c1 6198087 GIUTYWHOOVOXQO-DEOSSOPVSA-N 458.566 3.709 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cc(C)ccc1C 6631648 YJNIMHJHWABWFG-SFHVURJKSA-N 452.559 3.585 0 40 JHAB Cc1ccc(-n2c(S[C@H](C(=O)N3CCOCC3)c3ccccc3)nnc2N2CCCC2)cc1 8720373 VAQOMNGNTUUEAB-QFIPXVFZSA-N 463.607 3.868 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccccc2Sc2ccccc2)c1 8745173 RSMIOAPZVOPCAW-UHFFFAOYSA-N 471.604 3.669 0 40 JHAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 8849274 QFHIMPBWDRJVOA-UHFFFAOYSA-N 477.546 3.851 0 40 JHAB Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c(C)c1 8855027 KKQKJLFVEOYYOQ-UHFFFAOYSA-N 455.605 3.802 0 40 JHAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 8855685 IOESJPHTEYZARI-UHFFFAOYSA-N 480.611 3.615 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1 8860816 RVXXTKVHLAXWFB-UHFFFAOYSA-N 477.542 3.650 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(OC[C@@H]2CCCO2)cc1 8880705 GSGYGBRDDZEIAG-NRFANRHFSA-N 456.520 3.568 0 40 JHAB COc1cc2c(cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c3ccccc13)oc1ccccc12 8884160 ITGOCFZVJOSLGS-UHFFFAOYSA-N 457.442 3.556 0 40 JHAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)N1CCc2ccccc21 8896479 VURBTCAPWWVXDV-QGZVFWFLSA-N 498.630 3.981 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc(C)cs3)cc2)cc1 8898127 PAOUFQXQOPQTJB-UHFFFAOYSA-N 461.565 3.693 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3cc(CC)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8917642 CRTMUIFWVLICHP-HXUWFJFHSA-N 483.586 3.974 0 40 JHAB CCOc1ccc(-c2nc(COC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)cs2)cc1OC 9120416 DZEIRDHBMDHXBW-UHFFFAOYSA-N 490.603 3.890 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1 9155828 ZVIPMFZOUAIZPN-QFIPXVFZSA-N 453.564 3.672 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCn3c(=O)oc4ccccc43)cc2)cc1 9187823 YZDFWKMEHFFSEY-UHFFFAOYSA-N 451.504 3.733 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1 9203222 HCFAKHOSHHEMFY-UHFFFAOYSA-N 450.442 3.819 0 40 JHAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4cnnn4)cc3)[C@H]2c2ccccc2)cc1 9252877 WZBHEOCKNZPBCB-UKILVPOCSA-N 468.517 3.794 0 40 JHAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 9283284 VCEIMPUCTJFLEG-INIZCTEOSA-N 458.470 3.675 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccc(F)cc3)C2)cc1 9392282 PCLZIFXCHMBOMS-QFIPXVFZSA-N 491.541 3.876 0 40 JHAB O=C(COc1ccc(C(=O)OCC(=O)N2CCCCC2)cc1)Nc1cccc(C(F)(F)F)c1 9403532 FIJBMWKQDJGEEX-UHFFFAOYSA-N 464.440 3.892 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C/c2ccco2)ccc1N1CCOCC1 9493922 ZSWPAPZRSCKWPI-PKNBQFBNSA-N 483.546 3.578 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)S1 9536998 BKIVKEIDNCFRJK-GOSISDBHSA-N 485.635 3.943 0 40 JHAB COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1Cl 9544724 XANCKJCWQQKIAS-UHFFFAOYSA-N 480.970 3.599 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 9637211 QACGOKOAIPWWKO-UHFFFAOYSA-N 483.634 3.916 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCC[C@@H]1c1nc2ccccc2s1 9638737 LWYPPWFZUWBFJF-GOSISDBHSA-N 491.660 3.675 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1OC(F)F 9666632 UFVRTCCHRHTDFG-UHFFFAOYSA-N 494.491 3.718 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc(C)c1C 9781659 SIOZBWJLQMCARM-ZIAGYGMSSA-N 480.608 3.592 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccco1 9847605 CWIUXMSPJMHBOA-JLTOFOAXSA-N 460.943 3.564 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)cc1 9938725 DJUHSFDYXKGHPS-UHFFFAOYSA-N 480.318 3.562 0 40 JHAB CCOc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12 10218410 SSIDUVJXGRGLPZ-UHFFFAOYSA-N 473.620 3.598 0 40 JHAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 11027620 JFERFLQSKCQGJA-UHFFFAOYSA-N 473.880 3.944 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2c(c1=O)S[C@@H](C)C2 11726545 HIDWKTFQLIKAIG-JTQLQIEISA-N 460.408 3.964 0 40 JHAB CCN1CCN(c2ccc(NC(=O)Cc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc2)CC1 11951799 ZHLVJONZSFOTAX-UHFFFAOYSA-N 496.608 3.950 0 40 JHAB Nc1nc(SCC(=O)Nc2nc3ccccc3s2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 12140425 CIKBDJHSGYOWMR-UHFFFAOYSA-N 486.966 3.598 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(F)cc3)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 12437676 RPQUKTUZOAQENO-PNHLSOANSA-N 481.505 3.935 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)Cc2ccccc2)cc1 12566327 ZUOQAQLAXOJZQL-UHFFFAOYSA-N 468.619 3.971 0 40 JHAB CCN(Cc1ccc(Br)s1)C(=O)Cn1nnc(-c2ccc(Br)cc2)n1 12805224 RKRIFWVEGDXTKV-UHFFFAOYSA-N 485.205 3.975 0 40 JHAB CCN(CC)CCCN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12876581 XNJQFUPTTZKNPO-ZTOMLWHTSA-N 488.632 3.940 0 40 JHAB biogenic CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3cccc(Br)c3)cc1O2 12898122 OZNZQRXCDFOACL-UHFFFAOYSA-N 487.350 3.813 0 40 JHAB biogenic CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCn1cnc2c(C)cccc2c1=O 12914089 KMPDSMUFFOCBCD-UHFFFAOYSA-N 460.456 3.601 0 40 JHAB NC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1 12979636 QJAZWYQPISAXMX-SFHVURJKSA-N 450.951 3.717 0 40 JHAB Cc1c([C@@H](C)NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cnn1-c1cccc(C(F)(F)F)c1 12985992 CBLQBLGYIPBYES-GFCCVEGCSA-N 456.424 3.916 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1 12998859 QLNOLVAOFJMJQE-UHFFFAOYSA-N 450.366 3.772 0 40 JHAB CCCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OCCC 13004268 FQIILLKSABCLMZ-MRXNPFEDSA-N 455.598 3.707 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1OCc1ccc(F)cc1 13041205 YVVQPWKREJMGQG-UHFFFAOYSA-N 461.493 3.930 0 40 JHAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 13117367 AYAGNCUQKRIVIZ-UHFFFAOYSA-N 456.454 3.794 0 40 JHAB CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 13149514 DTRKUQFZDRXZBZ-RIYZIHGNSA-N 472.563 3.698 0 40 JHAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccco1 13296230 QXEQUGZBMXVJBN-LJQANCHMSA-N 494.508 3.511 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3ccccc3Cl)C2)cc1 13681572 MNSATAMZSXMXHR-QGZVFWFLSA-N 483.055 3.799 0 40 JHAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O 14108281 DQBFZHSQTXYAFK-HSZRJFAPSA-N 452.514 3.600 0 40 JHAB O=C1/C(=c2\sc3nc(-c4cccs4)nn3c2=O)c2ccccc2N1Cc1ccc(Cl)cc1 16805823 QTQUMPMYLWDHDU-HNENSFHCSA-N 476.970 3.998 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1 17246303 JMXREUGVMOWPFH-UHFFFAOYSA-N 457.600 3.662 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccccc1OC)Cc1cc2cc(C)c(C)cc2[nH]c1=O 20109406 LTYYCDZMIMBRIH-XMMPIXPASA-N 490.608 3.940 0 40 JHAB O=C(NCc1ccccn1)c1cn(CCF)c2c(F)c(NCc3ccccn3)c(F)cc2c1=O 20426624 DCIIIWXHIJCATP-UHFFFAOYSA-N 467.451 3.581 0 40 JHAB Cc1c(CCC(=O)N2CCN(CCO)CC2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 20759362 SIUNWHDRFDWLAY-UHFFFAOYSA-N 474.557 3.892 0 40 JHAB biogenic COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c(OC)c1 21596035 PCMIHWVEZKNCCG-UHFFFAOYSA-N 459.549 3.971 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1cc(Cl)ccc1F 22358251 FBLASDINVROKDC-UHFFFAOYSA-N 490.988 3.642 0 40 JHAB O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cc2ccccc2oc1=O 22678041 BURPAINMLXHWMN-UHFFFAOYSA-N 460.511 3.792 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929495 QDGVBKVOSIIMEV-SANMLTNESA-N 472.568 3.776 0 40 JHAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 23828207 VBCSWJXXYXSNRQ-UHFFFAOYSA-N 492.903 3.612 0 40 JHAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 24613637 HXQQMCNCCCACJH-UHFFFAOYSA-N 452.935 3.862 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N(C)CC(=O)NCc2ccco2)cc1OC 25155463 BGZVFSHMMCJYQY-UHFFFAOYSA-N 474.517 3.538 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)[C@H]2CCCN(c3cnccn3)C2)CC1 29788270 XDNMHIKQNBGHBP-GMAHTHKFSA-N 468.573 3.808 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 32640366 VFWKMZVRTGDFBA-WMZOPIPTSA-N 467.975 3.501 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)c1 32815069 MWPGTXYHAVWDLC-LJQANCHMSA-N 484.405 3.877 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1 32882878 ASAQYJSWMTWHNB-FQEVSTJZSA-N 468.623 3.932 0 40 JHAB Cc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c1 33087693 CWVSPLGZRSCSCA-UHFFFAOYSA-N 471.604 3.603 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(OC)c2)CC1 34853889 OAFLKLRASJULBB-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)n2)C1 34873394 REPVYWFLCNTWKW-OWCLPIDISA-N 462.641 3.584 0 40 JHAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(c2ncccc2Cl)CC1 40018049 SMVBACGHAZWPQI-UHFFFAOYSA-N 451.173 3.662 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)ccc1Br 40023516 LSJCTJNCTQWLEG-UHFFFAOYSA-N 489.395 3.626 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 44902374 DYQPENXSDGGGQY-UHFFFAOYSA-N 485.587 3.723 0 40 JHAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3n2)cc1 57315993 SCHSCOLIXTYMJF-UHFFFAOYSA-N 475.559 3.951 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(OC)cc3)n(Cc3ccc(OC)cc3)c(=O)c21 64817226 IBUVVGYLQNVNMN-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccccc3OC)c(=O)c21 64817262 ZFIYXWYSOXFGRV-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB CC(C)(C)OC(=O)NCCCOC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 65552473 OURDNGLHJDEDFJ-UHFFFAOYSA-N 467.613 3.555 0 40 JHAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCCC1 67289017 QZMROIJBPQUBTD-UHFFFAOYSA-N 457.328 3.777 0 40 JHAB O=C1c2ccc(Br)cc2C(=O)N1c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101090938 WPNDTNHIUYXNTG-OGCKGYDTSA-N 465.303 3.785 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)c(C)c1 101342525 YGONRLGRJSZDIZ-LIONHTAISA-N 464.525 3.821 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C1=O 108058420 BQWYKDOZWHXMKD-UDWIEESQSA-N 468.531 3.920 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 222577944 SAFBATXBMPEYKV-RUZDIDTESA-N 480.536 3.608 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl 222621406 QBBUKQZSSWYKLU-GFCCVEGCSA-N 457.727 3.784 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 222638405 RYUGBSTVHVCSNL-HNNXBMFYSA-N 479.396 3.590 0 40 JHAB C[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222685355 ZSZPETJLYLNAFB-QWHCGFSZSA-N 473.378 3.797 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc2ccccc2c1 222819675 WFRFZIXQIVAMCN-UHFFFAOYSA-N 452.576 3.882 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223675695 OJUMMZZWNGWAAB-IBGZPJMESA-N 494.057 3.748 0 40 JHAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1ccccc1CN1CCCC1=O 224729582 ZETFNKHZHRFXCY-JLPGSUDCSA-N 457.530 3.798 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccccc1F)S(C)(=O)=O 224844977 CJRPNXNBWMSIGP-JOCHJYFZSA-N 461.603 3.673 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224892048 FCFUGSYLESGIDK-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 225112323 QYRULLOCYQJPFP-UHFFFAOYSA-N 468.000 3.921 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225411197 SOAKIUCFDOXDEI-OALUTQOASA-N 456.583 3.977 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc2n1Cc1ccccc1Cl 225800839 FBWNUGPVSBULIT-UHFFFAOYSA-N 488.974 3.972 0 40 JHAB CCOC(=O)c1cc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)ccc1Cl 225868988 OSPPDLOOVOWJIB-UHFFFAOYSA-N 456.923 3.841 0 40 JHAB COc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226057044 IMSOTCDQBXYHRE-UHFFFAOYSA-N 454.548 3.871 0 40 JHAB Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257251667 JRQLSUKKOZTOTK-OZXSUGGESA-N 474.605 3.914 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(C(=O)c4ccccc4OCC(=O)O)[C@@H]3C[C@H]21 257254769 KEOSLWUSUIUYSE-ZRXZBVFWSA-N 467.518 3.778 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3)Oc3ccc(C)cc32)cc1 260848786 QFAYSNAZADETQC-RUZDIDTESA-N 480.586 3.763 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)n(NC(=O)C(=O)NC(C)C)c12 408609417 RGNYKKFFJCIRJL-UHFFFAOYSA-N 463.321 3.804 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1 408635424 BAGSETFQTBIPTD-UHFFFAOYSA-N 468.575 3.601 0 40 JHAB 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)c(C)c1 408653979 FVAYYOYQPATRNL-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(C)ccc3C)C2)cc1 408654550 KEFCTETYHOARNO-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 408665685 VSMHTGYYJYOGRM-UHFFFAOYSA-N 483.521 3.503 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1 408972034 ONQCVBFWOQMATK-UHFFFAOYSA-N 464.374 3.896 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3c(C)n(C)c4ccccc34)c2=O)=N1 409037548 SUFAGZJEKIJQDK-DLBLZJNESA-N 471.582 3.598 0 40 JHAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409055741 PQKXDIPKVMKYAB-GWLUTCJNSA-O 497.344 3.613 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)Nc1ccc2c(c1)OCCO2 409204945 MKFDRCRMKQAWBN-RQZCQDPDSA-N 475.320 3.895 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 409316305 MDCIWJQNJPTYNF-UHFFFAOYSA-N 452.576 3.819 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 409408855 DRLMCIYUWQRKRT-HNNXBMFYSA-N 451.976 3.663 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCN4CCCCC4)c3)C2)cc1 585280949 UMKWWSOLHDOHBM-MUUNZHRXSA-N 468.638 3.892 0 40 JHAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CC[C@]2(O)CCCC[C@H]2C1 604404762 RPEXSXAEOLQVFQ-QABSLLFYSA-N 473.573 3.735 0 40 JHAB biogenic CN1CCC[C@H](CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)C1 643584482 NXEJNOHBHHDWHI-JOCHJYFZSA-N 477.653 3.854 0 40 JHAB CC[C@H](C)[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nc2ccccc2[nH]1 1547139323 NFRMASRVTSUVHP-BTYIYWSLSA-N 453.539 3.872 0 40 JHAB biogenic O=C(NC[C@@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1)c1nnsc1C1CC1 2056226654 WWXREGNCEQPSOC-HNNXBMFYSA-N 470.624 3.616 0 40 JHAB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(OC)OC)(c5ccccc54)[C@@H]3C2=O)cc1 973669 TYSMJYNWIQTTGN-BAWWGMJKSA-N 455.510 3.865 0 40 JHAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)C5CCCC5)CC4)[nH]c32)cc1 1355288 OUMKNSASUDMQFK-UHFFFAOYSA-N 462.598 3.757 0 40 JHAB COc1cc2oc(=O)c(CC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(C)c2cc1Cl 2113079 UZSVMJXKWMMGAM-UHFFFAOYSA-N 469.921 3.951 0 40 JHAB biogenic COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 2436358 XPIPDFULJQDUMT-GUYCJALGSA-N 465.333 3.510 0 40 JHAB Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)ccc12 3172271 SBMZFNCYXNRINB-QFIPXVFZSA-N 452.466 3.947 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC(N)=O)nnc2-c2cc(Cl)ccc2OC)cc1Cl 3300398 OZWUFVCPUWODNB-UHFFFAOYSA-N 482.349 3.545 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)C(C)C)c1 3402152 MBCHYTTXIXIJSS-NRFANRHFSA-N 462.930 3.602 0 40 JHAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 3487984 SNVXLILCCKMJTH-UHFFFAOYSA-N 484.961 3.911 0 40 JHAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1Cc1ccco1 8617373 BMDSAZDIDMDPRU-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB O=C(CN(Cc1c(F)cccc1Cl)C1CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8724180 HGPGFWQXSVFASD-UHFFFAOYSA-N 465.978 3.867 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ccccc1C(=O)O 9096829 RUIBZNDUENLEKH-UHFFFAOYSA-N 460.552 3.750 0 40 JHAB O=C(NCCCOC[C@H]1CCCO1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 9114026 FVNUPYHADPUAPD-LJQANCHMSA-N 486.512 3.822 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2)cc1 9116236 PKRRJGTXLYINJY-UHFFFAOYSA-N 479.558 3.804 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(F)c3)nc2N)cc1 9152102 VCVZQMHJAGLYCT-UHFFFAOYSA-N 460.556 3.885 0 40 JHAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9254595 OIBNBHKJZVWOQV-YGYUYSJASA-N 496.658 3.578 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CC[C@@H]4CCCC[C@@H]4C3)C2=O)cc1 9366536 SOABKMDRCWDZJW-VQTJNVASSA-N 491.588 3.538 0 40 JHAB Cc1ccc2nc3c(cc(C(=O)Nc4ccc5c(c4)OCO5)n3Cc3ccccc3)c(=O)n2c1 9450126 YOVRQUPNAZRYEB-UHFFFAOYSA-N 452.470 3.987 0 40 JHAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2)C(=O)NCCN1C(=O)CSC1=O 9451173 PFBWBGWNGQDJJH-HZPDHXFCSA-N 497.617 3.743 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(/C=C/c3ccccn3)c2)cc1 9468100 UDYLVNCHGHXLCR-DHZHZOJOSA-N 471.546 3.759 0 40 JHAB Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)NC3CCCCC3)ccc21 9487187 HMANZUORAVXJPK-UHFFFAOYSA-N 461.614 3.787 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 9540510 POIRKJGHCZCBJJ-GOSISDBHSA-N 487.578 3.983 0 40 JHAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)Nc4cc(C)ccc4C)C3=O)CCOCC2)cc1 9576218 DZLACYFICYABRR-QFIPXVFZSA-N 479.577 3.700 0 40 JHAB COc1ccc([C@H](CNC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)N2CCCC2)cc1 9607786 JLXYUAIXPHXIAT-VWLOTQADSA-N 468.573 3.706 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 9609946 LSAZBDVXQCTZLT-RUZDIDTESA-N 459.458 3.613 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc(OC)c1 9729161 YGNMCLSLXJZZAR-UHFFFAOYSA-N 459.612 3.897 0 40 JHAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cc(Br)ccc1OC 10119876 DIPNAFVYMLAFAR-UHFFFAOYSA-N 460.313 3.885 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 10296233 UJZAKIJZIIWNOH-UHFFFAOYSA-N 486.521 3.845 0 40 JHAB NC(=O)[C@H]1CN(C(=O)COC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c2ccccc2O1 10684477 PLPLDXOACNQHPN-GOSISDBHSA-N 475.284 3.690 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1 11195999 BKRMXMSIYPMXOX-VQIMIIECSA-N 452.580 3.761 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc2c(c1)OCCO2 11520842 CCNFEHJRRZDMAV-HNNXBMFYSA-N 456.495 3.889 0 40 JHAB Cc1cc(NC(=O)CSCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)no1 11642115 ZJYCGRWKAQZMBH-UHFFFAOYSA-N 451.589 3.692 0 40 JHAB COc1ccc(-n2nnc3c(SCC(=O)N4CCC(Cc5ccccc5)CC4)ncnc32)cc1 11758648 BQJSPEBBXQATFO-UHFFFAOYSA-N 474.590 3.793 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)NC(C)=O)cc1 12270354 BLHWELUCYBTPKK-GOSISDBHSA-N 453.520 3.796 0 40 JHAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1 12483843 OQHWMZAZOOXNNO-AREMUKBSSA-N 485.540 3.997 0 40 JHAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 12506898 PDNBXQVQGRSYBN-INIZCTEOSA-N 454.486 3.993 0 40 JHAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)N[C@H](CN1CCOCC1)c1ccccc1 12628588 LASXRAIQKXYAPO-JOCHJYFZSA-N 464.566 3.934 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)Nc1ccc(F)cc1 12786377 RDOLIVWRTOKYHU-UHFFFAOYSA-N 483.521 3.689 0 40 JHAB COc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12805821 LOUDVHSTGAYSNS-QGZVFWFLSA-N 493.423 3.838 0 40 JHAB Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3ccccc3Br)nc12 12868327 CEWMRQIYKKXEIC-UHFFFAOYSA-N 454.371 3.674 0 40 JHAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 12899817 ZOSDIDOGKZURMJ-HXUWFJFHSA-N 452.363 3.669 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCC[C@@H]1C(=O)Nc2ccccc21)OCc1ccccc1 12926902 BWHSLXSRJLGTOF-UPVQGACJSA-N 457.530 3.766 0 40 JHAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 12998663 AMXLLVIXYAWMIU-XMMPIXPASA-N 472.607 3.858 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)N(C3CC3)C(=S)N[C@H]2c2cc3ccccc3[nH]c2=O)c1 13016084 CJWTUSAHSSADPB-QHCPKHFHSA-N 490.585 3.852 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)CNC(=O)c1cccs1 13074725 NAGPXDLHXMITPZ-UHFFFAOYSA-N 478.573 3.627 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1ccccc1OCc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 13527053 GZDRDBSKVNYCAI-HKUYNNGSSA-N 494.009 3.890 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC 13567278 PEMVMLWNRZGWKX-OAHLLOKOSA-N 453.520 3.562 0 40 JHAB CCCNC(=O)NC(=O)COC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 14358260 VZJVOUHFZDOWJU-UHFFFAOYSA-N 455.294 3.556 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1C 14762823 NIKDTMIOVJOTDI-QFBILLFUSA-N 452.507 3.659 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ccc(Cl)cc3)CC2)cc1 15028651 SQGFZYHPABFWKC-UHFFFAOYSA-N 469.028 3.658 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)s2)cc1 15882691 FGJRUODFHUFIKS-UHFFFAOYSA-N 472.552 3.880 0 40 JHAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(OC)c(OC)c3)s2)cc1OC 16991970 IWANZHPSKKVLOB-UHFFFAOYSA-N 478.592 3.674 0 40 JHAB NC1=N[C@@H](c2ccc(-n3cnc4ccccc43)cc2)n2c(nc3cc4c(cc32)OCCCO4)N1 19357863 WQNDUWDNZOKNAX-HSZRJFAPSA-N 451.490 3.824 0 40 JHAB CCOC(=O)c1c(C)oc2ncn(CC(=O)c3cc(C)n(Cc4cccs4)c3C)c(=O)c12 19432066 QACHTNNPSUQYPV-UHFFFAOYSA-N 453.520 3.886 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1C 19856473 YUWKNVISAWBFOQ-UHFFFAOYSA-N 482.558 3.933 0 40 JHAB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 19923713 LXLJYIUZMHGZAJ-PMACEKPBSA-N 467.953 3.908 0 40 JHAB O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 20518293 OKMGBHOGLSELNQ-RKPNYOAGSA-N 484.883 3.663 0 40 JHAB COc1ccc([C@H]2CSCCN2C(=O)Cc2c(C)c3ccc(OC)c(OC)c3oc2=O)cc1 20733567 PUDOKNOSWSCIIE-HXUWFJFHSA-N 469.559 3.986 0 40 JHAB O=C(COC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)N1CCc2sccc2C1 22136194 GHMMWKISRNZFEU-UHFFFAOYSA-N 467.996 3.616 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3nc(-c4cccs4)no3)C(C)C)C2)cc1 22256367 AYICCKHLGWROLC-SFHVURJKSA-N 488.635 3.944 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 22526264 FZYZHHMNHXHEQZ-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1Cl 22539891 VIGXLZLLMXPNEJ-CQSZACIVSA-N 454.951 3.766 0 40 JHAB O=c1cc(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc2ccc(Br)cn12 22790364 AJUVZKOVQHTILD-UHFFFAOYSA-N 481.316 3.794 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)Nc1ccc2c(c1)OCO2 23108901 NHFPYIAIUIFGRX-UHFFFAOYSA-N 495.586 3.939 0 40 JHAB Cn1c(-c2ccco2)nn(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1=S 23271424 ITXALUYBARPMMF-UHFFFAOYSA-N 471.974 3.690 0 40 JHAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccc2F)CC1 23381642 LWYPTLPVWSXUGA-UHFFFAOYSA-N 472.564 3.681 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)c1C 23994766 DWYQZNQKSBMHRW-GOSISDBHSA-N 499.612 3.927 0 40 JHAB Cc1cc(N2CCN(C(=O)c3ccc(=O)n(Cc4ccccc4Cl)c3)CC2)nc(C(C)C)n1 24219938 UQFVGAMLMXALMY-UHFFFAOYSA-N 465.985 3.734 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)N(C)C)cc2)cc1 24755637 KHSAEUDGQUPNFN-OAQYLSRUSA-N 457.552 3.512 0 40 JHAB O=C(Nc1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1)[C@H]1CCCO1 25507178 WYUXXQOMIICUEG-OAQYLSRUSA-N 461.484 3.781 0 40 JHAB O=C(Nc1nc2c(s1)CCC2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 25769035 FIBZDLATCDLENS-UHFFFAOYSA-N 471.560 3.846 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCc3nc(-c4ccc(F)cc4)no3)CC2)c(C)c1 32668428 BZTMVBICXHDWRW-UHFFFAOYSA-N 487.553 3.945 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 32797209 IKEVITGHPLAPPN-AWEZNQCLSA-N 486.922 3.598 0 40 JHAB Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nc2sc(-c3ccccc3)cc2c1=O 32836001 NABCFQSWKKUWAJ-UHFFFAOYSA-N 494.554 3.831 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 33938639 IMQQOYNXKSDBMA-UXGLMHHASA-N 476.554 3.665 0 40 JHAB CCc1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2CC)cc1 35419741 IMAIYEZXUGETLZ-UHFFFAOYSA-N 465.623 3.880 0 40 JHAB Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)c1 36548380 ZLSJYJQIKNDMBX-FTJBHMTQSA-N 452.558 3.857 0 40 JHAB biogenic COc1cc([C@@H](C)NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)ccc1OCc1ccncc1 40145829 PPIFBUPKSZWDPB-AUSIDOKSSA-N 495.601 3.700 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 57313798 ORSITIRAJBFEJX-UHFFFAOYSA-N 484.666 3.645 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985870 FIWYONUHHFPFMG-XMMPIXPASA-N 466.559 3.585 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccc(F)c(Cl)c2)c(=O)c1CCO 67301779 RLSSLFJWFUWLSZ-UHFFFAOYSA-N 464.324 3.516 0 40 JHAB O=C(C[C@@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2ccccc21)c1ccc2c(c1)OCO2 68713269 QVPPTKNHENMEID-VWLOTQADSA-N 465.889 3.955 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)nc1C 72272656 WSJQEOKFUXVXCM-QGZVFWFLSA-N 485.537 3.942 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513494 DXDNDCDTWHJSJS-CJRSTVEYSA-N 469.472 3.596 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccccc3)C2=O)o1 107931641 XUZWBCKDQIOOCC-UYRXBGFRSA-N 462.458 3.747 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 108976059 QFYCYTBWUXXRMZ-UHFFFAOYSA-N 467.595 3.537 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1 222950020 AJRYZLGENDOXDY-QGZVFWFLSA-N 476.595 3.624 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)s1 223259205 FLLLMLWQMJEOTK-UHFFFAOYSA-N 468.670 3.653 0 40 JHAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223276128 RGCHKOBDAOFGGO-AREMUKBSSA-N 460.574 3.640 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223596749 VGPRVFLEBSDRRR-QFIPXVFZSA-N 493.629 3.744 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 224005412 PMSFBIMLJSUJJE-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224403064 UQPVLJFODBKTAA-ZDUSSCGKSA-N 450.973 3.743 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(Cl)cc3C)S(C)(=O)=O)s2)cc1 224428829 IKMQTJBCWZLARR-UHFFFAOYSA-N 466.972 3.580 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225179464 NLLVHBKIGMZXJH-LJQANCHMSA-N 477.608 3.836 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)sc2c1 257230391 GCDDIJOPLYGGNU-REWPJTCUSA-N 459.543 3.677 0 40 JHAB COc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4cccc(-c5cncnc5)n4)CCO3)n2)cc1 257264707 LVSVFKHTKYZHHA-DEOSSOPVSA-N 469.501 3.948 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)nc(C2(C)CCN(C)CC2)n1 257286684 PMOHQHAOFMPPSY-QFIPXVFZSA-N 473.621 3.648 0 40 JHAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C(c3ccccc3)c3ccccc3)CCN2C(C)=O)c1 257344754 ZYNZHGKOAKUBJM-VWLOTQADSA-N 455.558 3.610 0 40 JHAB Cc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 260841286 LLCBZHYGFLIECZ-LIRRHRJNSA-N 452.523 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1C 408536090 YBDBNQUIIXUNEO-UHFFFAOYSA-N 495.601 3.834 0 40 JHAB O=C(O)CC[C@H](c1ccccc1)N1CCN(C(=O)c2ccccc2I)CC1 408610599 QLDOSQIPACNQLW-LJQANCHMSA-N 478.330 3.655 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408645305 UPWGTRIINZZHMU-RYGJVYDSSA-N 494.931 3.763 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c(C)c2)CC1=O 408673628 XGBPHGICMFBPGT-QAKNJHSXSA-N 490.556 3.888 0 40 JHAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(I)c1O 408802340 ZHFAJOJZBSKYEI-UHFFFAOYSA-N 471.271 3.907 0 40 JHAB O=C([C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 588107284 DPURLWQJCFJFPH-HOTGVXAUSA-N 470.451 3.913 0 40 JHAB CN1CCCCCCCCO[C@@H]2CN(C(=O)CCCn3cccn3)C[C@H]2Oc2ccccc2C1=O 643582419 YWKHMQULSBSIRN-JWQCQUIFSA-N 482.625 3.765 0 40 JHAB O=C1OC[C](c2ccccc2)N2[C@H](c3ccc4c(c3)OCCO4)O[C@H](c3ccc4c(c3)OCCO4)[C@@H]12 1560404587 MJGWVJSCGKMROL-VJGNERBWSA-N 486.500 3.807 0 40 JHAB Cc1cnc(Nc2cccc(C3CCN(Cc4cnc(N5CCOCC5)nc4)CC3)n2)s1 2037835001 QKZHYRMXTRHALL-UHFFFAOYSA-N 451.600 3.596 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(C)cc2)c1 2298279813 UHDIASRXGSDXHJ-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c12 913650 OFHFRCHGYKUKHW-IBGZPJMESA-N 491.407 3.969 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)c1 914631 HZYJDCMPQVZNJZ-OAQYLSRUSA-N 468.575 3.717 0 40 JHAB O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)N1c2ccccc2CCc2ccccc21 932440 QUJSEBXMYOZBEQ-UHFFFAOYSA-N 457.515 3.947 0 40 JHAB COC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1307140 VXHHWLKXJVBYNX-INIZCTEOSA-N 484.603 3.766 0 40 JHAB O=C([C@@H]1CCCO1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378113 GPBHEZLAZBQONA-FQEVSTJZSA-N 454.910 3.661 0 40 JHAB COc1ccc(NC(=O)CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1C(N)=O 2259397 LATNDCWSUHJWRK-UHFFFAOYSA-N 456.502 3.508 0 40 JHAB O=C(N[C@H](Cc1ccc(CS(=O)(=O)O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2382664 VJJJONZWAYIHQW-HSZRJFAPSA-N 481.526 3.609 0 40 JHAB O=C(COC(=O)COc1cccc(Br)c1)Nc1c(F)c(F)c(F)c(F)c1F 3268729 OIOHNMKIMJLUQW-UHFFFAOYSA-N 454.145 3.705 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6134598 XNBQBGRHBVTAJO-SFHVURJKSA-N 489.985 3.621 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3)cc2Cl)CC1 8897232 KNRRXRKGFKNIFW-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1 8945859 PHQWTARCLQQMIX-QGZVFWFLSA-N 450.354 3.727 0 40 JHAB COc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 9087789 LKZBLJXQHFYYFM-CXSMSNRLSA-N 465.509 3.849 0 40 JHAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1 9119625 MCSYOTFSDADKMH-UHFFFAOYSA-N 489.623 3.682 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3cc(OC)ccc3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1 9129851 JAEZCXNNEHYLOI-GJZUVCINSA-N 458.470 3.793 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9222565 UPNFVKWSHJTPOO-UHFFFAOYSA-N 455.971 3.987 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3cccc(F)c3)C2)c1 9380944 IWSYQWJGBOSSFY-JOCHJYFZSA-N 491.541 3.876 0 40 JHAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 9468246 FQSXTVHXSKHPRH-UHFFFAOYSA-N 469.607 3.742 0 40 JHAB CCCN1C(SCC(=O)Nc2ccc(OC)c(Cl)c2)=NS(=O)(=O)c2ccccc21 9530261 SVEONWBTIZDRBB-UHFFFAOYSA-N 453.973 3.995 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 9699920 CVRLTFLUWXEPES-UHFFFAOYSA-N 468.575 3.566 0 40 JHAB O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCc4ccccc4F)CC3)c(F)cc2c1=O 9783296 LNDTUFSCOKZIPV-UHFFFAOYSA-N 481.499 3.594 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)nnc12 10266775 AYCGIOKWGNIZHJ-ZIFCJYIRSA-N 498.653 3.977 0 40 JHAB C[C@H]1Cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2N1S(=O)(=O)c1ccccc1 10326145 LHAUOHPMPXGZJP-IBGZPJMESA-N 479.577 3.928 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 10448626 FFRBKQSLZGPUIE-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 10541932 KUGMKZHOGRHYJS-UHFFFAOYSA-N 472.607 3.725 0 40 JHAB COc1cc(C(=O)N[C@H](C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)C(C)C)cc(OC)c1OC 10546087 VZAIPHJJIBDEAT-HXOBKFHXSA-N 494.592 3.749 0 40 JHAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 10745301 IWDIDSAIEMJERY-AWEZNQCLSA-N 459.395 3.905 0 40 JHAB CCc1cccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)c1 11666284 NRXASGLWKRCNCW-UHFFFAOYSA-N 481.603 3.619 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(c1=O)S[C@@H](C)C2 11726511 MGETYFYGRUYANT-NSHDSACASA-N 459.515 3.676 0 40 JHAB COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@]1(NC(=O)c1cccc(Cl)c1)C(F)(F)F 12402703 HKIVSXGPIZKSHW-QFIPXVFZSA-N 480.870 3.903 0 40 JHAB COC(=O)COc1ccc(S(=O)(=O)NCCCn2c3ccccc3c3ccccc32)cc1 12417634 JADFGYKBERHWQJ-UHFFFAOYSA-N 452.532 3.715 0 40 JHAB COCCn1c(-c2ccccc2)nn(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c1=S 12513824 OLCKMXYQJPOCCD-UHFFFAOYSA-N 451.596 3.710 0 40 JHAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCCC2)c(Cl)cc1Cl 12659759 YSHYRYFWGUXWQQ-UHFFFAOYSA-N 479.426 3.924 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 12677030 QXNJGPJQWYYWNV-UHFFFAOYSA-N 457.578 3.709 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12713173 IFDJKUZFRPSQCE-VWLOTQADSA-N 459.550 3.957 0 40 JHAB CCOc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)N1CCCC1 12739503 TVIVBRLNTPNSGF-UHFFFAOYSA-N 494.997 3.866 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1)NCCc1ccc2c(c1)OCCO2 13114457 YOGCFZCQHMURLW-UHFFFAOYSA-N 472.607 3.533 0 40 JHAB CCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1 13505542 KXCYVEGWNFDESO-QFIPXVFZSA-N 468.577 3.736 0 40 JHAB CCc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1 13670443 OXVRRQZVZKTURV-UHFFFAOYSA-N 457.640 3.683 0 40 JHAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(C)cc2)cc1 13674769 IZBPLKMHTSCNHO-UHFFFAOYSA-N 461.653 3.514 0 40 JHAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c(Br)c1 13683860 WMCNONUOEWUGGW-INIZCTEOSA-N 461.356 3.938 0 40 JHAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1F 13955907 UVJUJFJTSZQLJL-UHFFFAOYSA-N 482.368 3.964 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1 14157363 DEDLDTBSGMZCMJ-LSYYVWMOSA-N 469.541 3.684 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1 14413691 MZILCVHYPFJWAB-UHFFFAOYSA-N 476.042 3.706 0 40 JHAB Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(C/C=C/c5ccccc5)CC4)c3C2=O)n1 14994643 AQKHLBFOMVQIHP-JXMROGBWSA-N 469.589 3.632 0 40 JHAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3nn(C)c(=O)c4ccccc34)n(-c3ccccc3)n2)cc1 15089558 GXWZKYCHFSQETN-UHFFFAOYSA-N 493.523 3.890 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1 15140025 UKOAMRQQRJKDAE-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3c(F)cccc3F)c12 16993050 MRBWZKPMKZOMRD-CQSZACIVSA-N 486.500 3.568 0 40 JHAB COc1cc([C@@H]2NC(N)=Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1ccccc1Cl 18053511 CCASGPFFYFYQGO-JOCHJYFZSA-N 476.924 3.812 0 40 JHAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCN(C)CC3)no2)cc1 19796765 MFZFLVLMUWXUTP-QFIPXVFZSA-N 454.958 3.722 0 40 JHAB COC(=O)[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccccc1)c1ccc(OC)c(OC)c1 19808499 MTKGBTHVCIHGCI-JWQCQUIFSA-N 464.562 3.789 0 40 JHAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c12 19822790 XSPFLGFJXKRCKZ-UHFFFAOYSA-N 456.656 3.568 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1 19938162 KQDOMPFXEKRHNU-UHFFFAOYSA-N 493.629 3.827 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1OC 20010246 HMHHKXOXAKIQDA-SFHVURJKSA-N 460.596 3.905 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)c1ccc2c(c1)OCO2 20105347 SFHWWQABWYCLGO-RUZDIDTESA-N 466.559 3.786 0 40 JHAB Cc1cc(C(=O)COC(=O)c2csc(NCc3ccccc3)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 21374346 IPLYZLGNKHXESY-SFHVURJKSA-N 487.603 3.573 0 40 JHAB C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc(N)nc(N(C)C)n1 21976803 HRUNOQNDEASJEH-LBPRGKRZSA-N 454.510 3.899 0 40 JHAB COc1cc(C(=O)NCc2ccccc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253277 OLVRCABINMYSNI-UHFFFAOYSA-N 454.548 3.600 0 40 JHAB CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3C)C(=O)N2CC)sc(C)c1C 22747987 POGXYZLQCJPVFS-CXUHLZMHSA-N 489.623 3.514 0 40 JHAB CCN(CC)C(=O)CN1CCN(C(=O)c2cc(-c3cccs3)n(-c3ccc(F)cc3F)n2)CC1 22967881 HFMLUWUUGPEMEU-UHFFFAOYSA-N 487.576 3.505 0 40 JHAB CS(=O)(=O)c1ccccc1C(=O)N(CCCN1CCOCC1)c1nc2ccc(Cl)cc2s1 22997677 DYEFBEWWCDOJOO-UHFFFAOYSA-N 494.038 3.722 0 40 JHAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 23055240 QQQYENIRZKYDTA-JOCHJYFZSA-N 459.612 3.810 0 40 JHAB COc1cccc(CNC(=O)Cn2nc(NC(C)C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2N)c1 23125524 MUESBZOWHSGXDG-UHFFFAOYSA-N 495.971 3.981 0 40 JHAB CN1CCN(c2ccc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)cn2)CC1 23318306 JUGNGXSSDXURPE-UHFFFAOYSA-N 452.562 3.616 0 40 JHAB O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCN(C(=O)c2cccs2)CC1 25272331 YOFJZEBAYFQCLS-UHFFFAOYSA-N 467.551 3.795 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(C(=O)NC[C@@H](c2ccsc2)N(C)C)cc1)c1ccsc1 25332197 QGKZLYLFFUSTCW-SZPZYZBQSA-N 470.664 3.875 0 40 JHAB C=CS(=O)(=O)c1ccc(N[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)c(OC)c1 26967095 KRVSCTLTAVYFMJ-QHCPKHFHSA-N 450.516 3.663 0 40 JHAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(CCCc2nc(-c3cccs3)no2)CC1 30593009 MXPXCSKUBQIHCD-UHFFFAOYSA-N 486.541 3.756 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 30848008 SRBHGSRBFKPGFB-SFHVURJKSA-N 459.612 3.866 0 40 JHAB CC(=O)c1cccc(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640428 PHTWGWRMMOEFRS-MOPGFXCFSA-N 452.960 3.957 0 40 JHAB CCOC(=O)c1c(C)oc2ccc(OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc12 32810289 SHFKOKSRHDNJGG-UHFFFAOYSA-N 494.953 3.839 0 40 JHAB Cc1cc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)CC2)no1 36408680 QRAUMSVGHGMRRK-UHFFFAOYSA-N 492.363 3.660 0 40 JHAB COc1ccc(-c2nc(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cs2)cc1OC 39996357 IOQTUJXGYCVMBB-UHFFFAOYSA-N 492.456 3.542 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CC2)c1C 58171345 QGTZBJBBCDTKMV-UHFFFAOYSA-N 476.577 3.884 0 40 JHAB C[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 62678875 OANRTDHMSXQNBF-INIZCTEOSA-N 475.973 3.966 0 40 JHAB COC(=O)COc1c(OC)cccc1[C@H]1SC(C)=Nc2c1c(=O)[nH]n2[C@H]1CCOC(C)(C)C1 96117797 HOEXTDYTFDXWPL-VBKZILBWSA-N 475.567 3.753 0 40 JHAB COc1cc(C2=N/C(=C/c3cc(OC)c(OC(F)F)c(OC)c3)C(=O)O2)cc(OC)c1OC 96635114 GCKWBOXKGWBPGS-AWNIVKPZSA-N 465.405 3.676 0 40 JHAB Cn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21 100859728 ZRKXDCGCMQXZNW-VHXPQNKSSA-N 450.541 3.615 0 40 JHAB CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1 108945020 ROZQYWGITIMRFD-UHFFFAOYSA-N 471.560 3.515 0 40 JHAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223153618 NWPQEMCKMOCRJG-DQEYMECFSA-N 477.634 3.576 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223669955 APWBWUNIBQJJRQ-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCCO2 223990095 IKXFYQMNZVFECR-UHFFFAOYSA-N 452.488 3.762 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)c(C)c1 224674776 IYJSBRUNUZTNGT-UHFFFAOYSA-N 483.428 3.807 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)cc1 224760336 FIZYMAKFVJIRGL-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224781009 XYQOCSNKRLLTTQ-UHFFFAOYSA-N 483.678 3.573 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1C 224910318 ZEMAVXBPVNKMGC-UHFFFAOYSA-N 462.612 3.832 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2cc(Br)ccc2OC)sc2c1CCCC2 224922434 MKCWJZIYXSPZJW-UHFFFAOYSA-N 460.371 3.985 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225468725 HRUGXDJQNQLRFP-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225707589 VZOMIJHHDUIQLE-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(Cc4ccc(OCC(=O)O)cc4)C[C@@H]3C[C@@H]21 257231942 GIUFQBUYNZOUCI-AOOPRCNYSA-N 453.535 3.995 0 40 JHAB Cc1ccc(CN(CC(=O)O)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(C)cc2)cc1 257288663 PVCKKJXPXMHVEQ-VWLOTQADSA-N 456.542 3.984 0 40 JHAB CC(C)(C)c1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)[nH]n1 257304787 SNDHCJRHRPRDDZ-UWJYYQICSA-N 489.016 3.519 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)c1 408551933 KBVOESPESZMRQQ-AWEZNQCLSA-N 483.384 3.506 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1 408559369 LVJJSRTUDDPSSJ-AWEZNQCLSA-N 472.485 3.762 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)c(OC)cc1Cl 408597793 YGUNLGQJLYNFJC-UHFFFAOYSA-N 482.986 3.714 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1C 408620367 MCVMWFGZDAKFOD-UHFFFAOYSA-N 495.620 3.982 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)[C@H](C)Oc3ccc(Br)cc3)o2)cc1OC 408714078 HYSMYNBVWVKZRO-ZDUSSCGKSA-N 476.327 3.942 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)C[C@@H]1C(=O)OCN1C(=O)OCc1ccccc1 408737322 NLVKDQADSBMQRS-QGZVFWFLSA-N 461.312 3.916 0 40 JHAB COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(Br)cc1 409043090 PRHQASAPJVMSTO-VGOFMYFVSA-N 482.128 3.980 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409175057 YWDONYNPMDQFLS-OVCLIPMQSA-N 451.262 3.651 0 40 JHAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409227650 ZWSLWEZUUDYCQG-FRKPEAEDSA-N 464.858 3.618 0 40 JHAB CC(=O)NCCCOc1ccc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)cc1 585280484 OLTBFPALNXBRSU-UHFFFAOYSA-N 461.002 3.959 0 40 JHAB COCCn1cc2c3c(cccc31)N=C1CN(C(C)=O)C(O)=C1[C@H]2c1ccc(C(=O)OC)cc1 1547208822 ZRHUCWNVDXVULD-QFIPXVFZSA-N 459.502 3.924 0 40 JHAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 874724 NOXXLEWUVDSFLB-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 875102 GZSVTIHSWPKJIL-HXUWFJFHSA-N 465.575 3.621 0 40 JHAB O=C(c1ccco1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1 1363998 ZPIQTKFMNQCPAX-FQEVSTJZSA-N 492.557 3.828 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(C)c(Br)c(=O)c2cc(OC)ccc21 2238322 ROAXTIPJQMDBDV-UHFFFAOYSA-N 473.323 3.896 0 40 JHAB COc1ccc(NC(=O)Cn2cnc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1 2386119 TVDONEWCAPJEJY-UHFFFAOYSA-N 450.520 3.505 0 40 JHAB CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cc(Cl)c(OC)cc3OC)c2)s1 2642700 QXMAXJZESRMEME-UHFFFAOYSA-N 496.998 3.849 0 40 JHAB Cc1ccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)cc1 2694358 GXEHDKDVKTUCMK-UHFFFAOYSA-N 458.547 3.555 0 40 JHAB aggregator Cc1cccc(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)c1C 2793209 KWHHQNSTMUDNPD-INIZCTEOSA-N 482.639 3.636 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc1 3316030 BSSOYWWETUNYAZ-UHFFFAOYSA-N 454.504 3.925 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(Br)cc1Cl 3426857 IOEDVNQOAZJLNU-UHFFFAOYSA-N 488.791 3.710 0 40 JHAB COCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc3c(c2c1=O)CCC3 3520236 QUBGLOHYRPPJIX-UHFFFAOYSA-N 487.603 3.501 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1 8034280 VWLAIDWVJVSANK-NFBKMPQASA-N 492.580 3.642 0 40 JHAB Cc1cccc(CSCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 8384305 OBFZPFLDKXGBDZ-UHFFFAOYSA-N 460.543 3.829 0 40 JHAB C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8877094 JFNMDBVMRGQXAH-OAGGEKHMSA-N 480.948 3.510 0 40 JHAB biogenic COc1cc2c(cc1OC)CN(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)CC2 8879716 AINHJPTYGHUIPR-VWLOTQADSA-N 478.593 3.636 0 40 JHAB biogenic Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(C)Cc1ccccc1N1CCCC1 9157798 WGVQBJDRBAUSGP-UHFFFAOYSA-N 460.504 3.951 0 40 JHAB O=C1CN(C(=O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)c2ccccc2N1 9172288 MIQBSHIUWOHFNE-UHFFFAOYSA-N 495.358 3.873 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)c1 9209274 BPNTUIWLMXHXEA-UHFFFAOYSA-N 465.560 3.752 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(C2CC2)nn1-c1ccccc1 9245028 VBCZYHOHACQTMR-UHFFFAOYSA-N 460.519 3.593 0 40 JHAB COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1 9285875 GAVSPIQGIYXYGO-UHFFFAOYSA-N 495.601 3.605 0 40 JHAB O=S(=O)(N1CCCCCC1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 9337888 BHWNTZOMXLEJQA-UHFFFAOYSA-N 475.615 3.740 0 40 JHAB O=C(COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccco1 9403613 BQRSWXDGTZODNL-UHFFFAOYSA-N 476.407 3.789 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1S(=O)(=O)N1CCCC1 9461382 FSQIRQOVQSEKHO-UHFFFAOYSA-N 458.536 3.774 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CCS(=O)(=O)Oc2ccc(Cl)cc2Cl)C1=O 9540508 ZMXLLSXZGSEIDN-LJQANCHMSA-N 457.335 3.559 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)N(CCCN(C)C)c1nc2c(OC)cccc2s1 9707956 MVSPWSCUMQAYQH-UHFFFAOYSA-N 461.609 3.697 0 40 JHAB CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9730181 XJLCAUKWUKGIFG-UHFFFAOYSA-N 451.479 3.651 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ncccn4)CC3)cc12 9730248 ROFONGRAAFPBMV-UHFFFAOYSA-N 452.971 3.860 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2cccs2)cc1 9742783 MZUVUVVXVKNMGI-KRWDZBQOSA-N 457.620 3.702 0 40 JHAB CCOc1cc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc(OCC)c1OCC 9883879 LUKFVDHLFWSANL-UHFFFAOYSA-N 499.969 3.735 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)nc2ccccc21 9914490 NJUJQSYACFQCLH-UHFFFAOYSA-N 480.977 3.908 0 40 JHAB COC(=O)c1nc2n(n1)[C@@H](c1ccc(Br)cc1)C(C(=O)OC1CCCCC1)=C(C)N2 9941823 AWQKVRUZJISBHI-KRWDZBQOSA-N 475.343 3.992 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1 9984876 AAAGMRHNCFAHRG-QFIPXVFZSA-N 450.516 3.748 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)cc1Cl 10331945 OTVUAXZVOMYFBB-INIZCTEOSA-N 471.044 3.861 0 40 JHAB CCOc1cc2c(cc1NC(=O)Cn1cnc3ccc(Br)cc3c1=O)O[C@H](C)C2 12006892 COMYQKUGAIANDT-GFCCVEGCSA-N 458.312 3.520 0 40 JHAB CSc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 12415743 OLQNFHIKJRZERI-UHFFFAOYSA-N 498.952 3.603 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 12489718 YMFLDRPTNQWGHR-CYFREDJKSA-N 495.576 3.687 0 40 JHAB CN(CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 12545391 CNWIMWYEUFMUSA-UHFFFAOYSA-N 457.983 3.685 0 40 JHAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cs1 12548590 ZVAPPLITEGUTMZ-UHFFFAOYSA-N 481.559 3.874 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCCC2)cc1 12550026 GNIQMCDLOFSLKV-FQEVSTJZSA-N 465.616 3.855 0 40 JHAB C/C=C/c1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc(OC)c1OC 12760148 XBFRUHVXEVYLJU-YXMGTMDOSA-N 451.523 3.573 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1Cc1c(F)c(F)c(F)c(F)c1F 12766165 BOWYRWNYANVOEZ-OAQYLSRUSA-N 450.411 3.858 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)C(=O)Nc1ccccc1C(F)(F)F 12784931 NRIWPMNIOHELAF-CQSZACIVSA-N 450.461 3.951 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)ccc1C 12852653 KZZBCNXBTUPMAS-IBGZPJMESA-N 475.586 3.656 0 40 JHAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 12910991 RKKOIFUVEAGDGM-UHFFFAOYSA-N 495.601 3.665 0 40 JHAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cs2)cc1 12997673 BKWBYEZKGYSXON-UHFFFAOYSA-N 455.605 3.882 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N(c3ccccc3)C(C)C)CC2)c(C)c1C 13031678 XRUAMAFQGWRDKV-UHFFFAOYSA-N 471.667 3.977 0 40 JHAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 13110134 VNOZYVQRAZSYFB-UHFFFAOYSA-N 475.570 3.711 0 40 JHAB O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13128576 NNMPYCKFXJRSMA-OAHLLOKOSA-N 487.068 3.819 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501626 HBJUKCGMRWMNEM-UHFFFAOYSA-N 480.590 3.782 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@H]3CCCc4ccccc43)c12 14121869 VGCFEVFWYCXWOL-RXVVDRJESA-N 464.591 3.784 0 40 JHAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N3CCN(S(N)(=O)=O)CC3)c2c1C 14248819 QFMOILYQVINZRA-UHFFFAOYSA-N 484.072 3.579 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 14374804 DKTFADVSSZUJNA-OAHLLOKOSA-N 452.960 3.929 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 15276254 OURVWVSOGZDWRJ-FEDLBCIVSA-N 477.564 3.735 0 40 JHAB O=c1nc2s/c(=C/c3ccc(-c4cccc(Br)c4)o3)c(=O)n2nc1-c1ccccc1 16730630 ALSNIWUVGKRKNR-LDADJPATSA-N 478.327 3.748 0 40 JHAB CCN(CC)Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 16784197 CXBKRARBIGKILZ-UHFFFAOYSA-N 479.593 3.524 0 40 JHAB COc1cccc(N2CCN(C(=O)C3CCN(c4ncnc5c4sc4ncccc45)CC3)CC2)c1 16842235 QRLIADLFJUOGMR-UHFFFAOYSA-N 488.617 3.813 0 40 JHAB COc1ccc(-c2cc3c(SCC(=O)NCCc4ccc(OC)c(OC)c4)nccn3n2)cc1 16954658 IDAJGSKRQXYEFQ-UHFFFAOYSA-N 478.574 3.873 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 18244672 KMIKMJPDBDCKFY-YUXAGFNASA-N 460.530 3.942 0 40 JHAB Cc1ccc(Cn2nccc2NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 18949100 NDDYOUNEIRRYME-UHFFFAOYSA-N 452.580 3.913 0 40 JHAB COc1ccc(-c2nc(C(=O)OCC(=O)Nc3cccc4nsnc34)cs2)cc1OC 19099667 INCJQXLPHXNVPV-UHFFFAOYSA-N 456.505 3.628 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccccc2)cc1 19934666 IDDJMXQVFNVRFA-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008228 AHBWHTCMFUQMSW-YADARESESA-N 454.567 3.853 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 20048208 NYNTXWJAMIKSGN-LJQANCHMSA-N 466.559 3.839 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)c(C)c1 20193973 PIPJYNJAHYWARZ-UHFFFAOYSA-N 491.614 3.751 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1 20283973 SXVNTFGBINWUGI-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(C)cc2)c2ccccc21 20573923 CMANPQTWXHJIQY-SANMLTNESA-N 473.554 3.922 0 40 JHAB Cc1ccc(CNC(=O)COC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)cc1 21148264 CQMVRDCONITHBX-QHCPKHFHSA-N 461.518 3.746 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@H]2CCCN(c3ccc(-c4ccccc4OC)nn3)C2)n1 22484483 NTMWPJBICQHCMS-INIZCTEOSA-N 481.578 3.569 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)cn1 23408745 GMTUQTBVYAKVLN-UHFFFAOYSA-N 476.908 3.613 0 40 JHAB O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23820263 JGYOEGZPHBZHNO-UHFFFAOYSA-N 464.522 3.645 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCc3cc(F)cc4c3OCOC4)nc2c1 24510596 KEEAVEVQMGVISX-SFHVURJKSA-N 486.521 3.660 0 40 JHAB O=C(Cn1ncc2ccccc2c1=O)Nc1ncc(Cc2ccccc2Br)s1 24760291 IZIAGHDKMFBHFM-UHFFFAOYSA-N 455.337 3.845 0 40 JHAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 24836133 BKEUUCQPUHKTQV-VSKRKVRLSA-N 476.017 3.575 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CCSc1nnc(N2CCOCC2)n1Cc1ccccc1 24900292 ZILSQMJANPXFGQ-UHFFFAOYSA-N 488.013 3.946 0 40 JHAB Cc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 25198090 HSVJGNFWCWFWRI-UHFFFAOYSA-N 468.926 3.677 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 26100013 ZSWKZNBSIBKOBC-UHFFFAOYSA-N 450.608 3.758 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 26746454 MGHTVDMRIBJLRC-OAHLLOKOSA-N 461.609 3.642 0 40 JHAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1 27994641 SKISQUGBQWEQQJ-OAHLLOKOSA-N 494.338 3.524 0 40 JHAB C[C@H]1Cc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1C(=O)c1ccccc1 28207064 CEDYKBOXZQVMOC-NRFANRHFSA-N 475.614 3.785 0 40 JHAB CCOc1ccc(NC(=O)c2cnn(-c3ccccc3C)c2C2CC2)cc1S(=O)(=O)N(C)C 29763926 WDLDQMLIRKLKML-UHFFFAOYSA-N 468.579 3.959 0 40 JHAB O=C(Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccccc1I 32127004 GYCYITHQQZCYON-UHFFFAOYSA-N 465.316 3.990 0 40 JHAB CSc1ncc(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)n1-c1ccc(F)cc1 32842062 FWYDBDCGXLILMP-UHFFFAOYSA-N 450.421 3.725 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2OC)CC1 33170196 ITUHZMLVTWGFHC-UHFFFAOYSA-N 479.606 3.860 0 40 JHAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccsc4)c(=O)n32)c1 33332263 UUUGCTSLUDXQOD-QCHPHUCNSA-N 487.606 3.944 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 34888290 CORTVJDNQYEVRF-ZHSNQQFMSA-N 474.319 3.872 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CSc1ncc(S(=O)(=O)c2cccs2)c(N)n1 48990873 ZWNQNXWHIOYTPF-UHFFFAOYSA-N 485.012 3.654 0 40 JHAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2cc(OC)ccc2OC)CC(=O)N3)c(OC)c1 49543123 YUXBJQZMEUEADR-INIZCTEOSA-N 452.463 3.684 0 40 JHAB biogenic COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2cccc(OC)c2OC)CC(=O)N3)c(OC)c1 49543317 UFCIPCDXZONSQE-HNNXBMFYSA-N 452.463 3.684 0 40 JHAB biogenic COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(Cl)c4)c3N)c(C)o2)cc1OC 57511862 UPDBUBGRFIJHCK-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB O=C(CCNS(=O)(=O)c1cccc(Cl)c1)OCc1ccc(OCc2ccccn2)cc1 57995684 UXONKZRQKYRYCB-UHFFFAOYSA-N 460.939 3.726 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3Cl)c2=O)cc1C 67218029 FGIBHLKUZNZJDD-UHFFFAOYSA-N 471.941 3.940 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)N1CCCc2ccccc21 67219353 SNRKSUZSJSBDDZ-UHFFFAOYSA-N 486.919 3.846 0 40 JHAB CCOc1cc(CNC(=O)CCn2nc(-c3ccc(Br)cc3)ccc2=O)ccc1OC 67261694 XWQCLAJLSFRSJV-UHFFFAOYSA-N 486.366 3.787 0 40 JHAB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)CCCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C 100933119 JWRQUTBOYGORNK-PSWAGMNNSA-N 458.518 3.763 0 40 JHAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN(Cc2cccc(Cl)c2)CC1 101374933 SOEFBQYJYOFPRW-UHFFFAOYSA-N 480.008 3.875 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)/C(=C\N[C@H](Cc3ccccc3)C(=O)OC)c3ccccc3C2=O)cc1 102150271 VHQWIWLEQFFYGU-IURUZKCNSA-N 498.535 3.765 0 40 JHAB CCC[C@@H](C)NS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1 217659355 GCVZYAINRHMAQA-OAHLLOKOSA-N 450.557 3.524 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCOc3ccccc32)cc1)c1ccccc1 222644238 DRUNEAPCIUGOII-SFHVURJKSA-N 452.532 3.531 0 40 JHAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223293097 GVHHZYDEMXZMSH-FGZHOGPDSA-N 450.564 3.662 0 40 JHAB Cc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223547267 LPBAQJBKYMGGRD-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223621725 JMTQCVGUUIIVFL-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223717549 LQEVATOIKHHRKK-SFHVURJKSA-N 494.057 3.783 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1ccccc1C(C)C 223833073 IZJRBCLLTWSOBY-UHFFFAOYSA-N 474.623 3.731 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1C 223846507 DRAFPFXVMDSLLQ-SFHVURJKSA-N 486.615 3.999 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 224078727 UPPWEDBMGJMCGG-QGZVFWFLSA-N 467.541 3.534 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224164815 YLICSXGDDOPZOW-OAQYLSRUSA-N 493.629 3.693 0 40 JHAB O=C(COc1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224352170 VBRMYVMWKRVJFV-UHFFFAOYSA-N 487.405 3.742 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225173147 OFRBXZMJKZAKSZ-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21 225706183 QGHVCYLQEXBHGU-UHFFFAOYSA-N 495.648 3.619 0 40 JHAB CN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(Cl)cc1 226020658 MQNONYXVKYNQME-UHFFFAOYSA-N 481.405 3.781 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)cc1C 226080430 FKZDLOPEPARCGO-UHFFFAOYSA-N 493.423 3.756 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)C[C@H]3C[C@@H]21 257203629 AQXPLBGKYXMGHJ-UERYSRDZSA-N 450.535 3.963 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)cc1NCc1cccnc1 257235013 GVZYTRWQOGTOHX-NRFANRHFSA-N 471.561 3.681 0 40 JHAB O=C(O)c1cnc(N2CCN(CCOc3ccc(F)cc3)CC2)nc1COc1ccccc1Cl 257269289 MPISVSMOWCCAMQ-UHFFFAOYSA-N 486.931 3.747 0 40 JHAB Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCN2C(=O)COc3ccc(Cl)cc32)n1 257270510 MUNKLHRXODYTPK-IBGZPJMESA-N 465.941 3.708 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 260901775 NUASOPNOLASAIH-FQEVSTJZSA-N 486.977 3.876 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NCc1ccc2c(c1)OCO2 408595206 UHNPTQTVLYMWSG-UHFFFAOYSA-N 492.912 3.704 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1 408609577 PEGMRGWMFFEHLK-CYBMUJFWSA-N 456.948 3.549 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 408619634 HYBZMWJSQCFVLL-UHFFFAOYSA-N 492.041 3.632 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(C)(=O)=O)CC2)c1C 408621506 NGXKNDLMPONVQP-UHFFFAOYSA-N 484.449 3.721 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408650126 AQCRVCGZCGWDBJ-GFCCVEGCSA-N 498.750 3.630 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 409342960 FMPPPIQKKFFJGA-UHFFFAOYSA-N 453.568 3.608 0 40 JHAB O=C(COc1ccc(F)cc1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 409358428 SZFCZKDBVRAPMD-QGZVFWFLSA-N 461.209 3.855 0 40 JHAB COc1ccc2c(ccn2CCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)c1 604404828 GXYUYOAWKWBINY-HHHXNRCGSA-N 494.551 3.971 0 40 JHAB biogenic O=C1NCCCCC2(CCN(CCCc3ccccc3)CC2)C(=O)NCCOc2ccccc21 643566721 IYKKNXJNRBRGFZ-UHFFFAOYSA-N 463.622 3.810 0 40 JHAB Cc1ccc(C(=O)N[C@@H](CC(=O)N2CCNC(=O)[C@H]2c2ccccc2C)c2ccccc2)cc1 1536748426 RMNGWKKMFLYQLX-AZGAKELHSA-N 455.558 3.864 0 40 JHAB CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 641907 XJKNQPQTQXKNOC-OJXRJRMYSA-N 476.481 3.666 0 40 JHAB biogenic CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 647809 ZXCIPEJUOYFUIE-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(NCCC3=CCCCC3)nc(N3CCCC3)n2)C1 1075408 MKMYGHARUNLULF-LEWJYISDSA-N 461.614 3.560 0 40 JHAB COc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1OC 1346690 WONCNUGNCJPIJT-UHFFFAOYSA-N 483.981 3.937 0 40 JHAB CCOCCOc1ccc2[nH]c(C(=O)OCC)c(CCN3C(=O)c4ccccc4C3=O)c2c1 1874228 MYRYTHYMXFPMRY-UHFFFAOYSA-N 450.491 3.599 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC 1887785 KRAGYZPDGXAKPZ-ZMUHTPIZSA-N 489.380 3.724 0 40 JHAB Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1 2192771 YNFLGBQRINPTDH-QGZVFWFLSA-N 461.318 3.638 0 40 JHAB CCOc1ccccc1C(=O)N[C@@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O 2192773 TYDKFKXLUZKKBS-GOSISDBHSA-N 491.344 3.729 0 40 JHAB Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2ccccc21 2691471 KZTFMZPIPVYOFY-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB Cc1nn(C)cc1/C=C1/N=C(SCC(=O)NCc2ccccc2)N(C2CCCCC2)C1=O 2785596 OWEDODIKCWLVEO-FYJGNVAPSA-N 451.596 3.650 0 40 JHAB COc1ccc(C(=O)OCCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 3223784 GPXVWPYCMFSFKM-MQSUGXTHSA-N 453.494 3.744 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O)c1ccccc1 3337867 WZHHRYXFVQPJCB-XBBWARJSSA-N 496.567 3.596 0 40 JHAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 6239747 HXZRIVSBEDOPEM-JOCHJYFZSA-N 467.591 3.601 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(OC)cc1 6631771 XURUIZQNIJWTMZ-QFIPXVFZSA-N 496.999 3.873 0 40 JHAB COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1C 8724001 YBMWQENQBMROQB-GOSISDBHSA-N 455.580 3.615 0 40 JHAB O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 8725693 PTMNZESVIHSHHB-UHFFFAOYSA-N 464.522 3.785 0 40 JHAB CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)cc1 8826176 KEJFVEJAAQCPLJ-UHFFFAOYSA-N 488.393 3.564 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)N2CCCCC2)cc1 9315777 NISSLYMUYLBBQA-LOSJGSFVSA-N 475.589 3.973 0 40 JHAB O=S1(=O)C[C@@H]2N=C(SCc3c(F)cccc3Cl)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9409556 GZIWXDYNGBILIB-IRXDYDNUSA-N 468.959 3.525 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)N[C@@H]1CCCc2ccccc21 9442327 SNLWYFGXOFKCED-LJQANCHMSA-N 470.572 3.900 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NS(=O)(=O)c3ccc(C)c(C)c3)c2)cc1 9490938 AMFPMHLUYNJFQX-UHFFFAOYSA-N 476.576 3.922 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)c1 9518217 IHFUOTVBWZQTBA-UHFFFAOYSA-N 491.495 3.971 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9734096 FGDTVPWIKVJKBU-JOCHJYFZSA-N 457.596 3.659 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1Br 9942733 RBDBVAQOJHKMOM-LJQANCHMSA-N 469.343 3.989 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 9958212 WVIHUWZMJRWART-GOSISDBHSA-N 492.903 3.844 0 40 JHAB Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1C(=O)Nc1ccc2c(c1)OCO2 10212991 QUBPZOHEPQIAAV-UHFFFAOYSA-N 495.557 3.510 0 40 JHAB CCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 10271947 TXVJKUCRNFEQHO-UHFFFAOYSA-N 473.577 3.860 0 40 JHAB COc1cc(Br)c(CCNC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1OC 10456185 DQYGLCWEUCPJDK-UHFFFAOYSA-N 481.412 3.739 0 40 JHAB O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)N1CCC(C(=O)N2CCOCC2)CC1 10467407 LVZCHPIMSFUCFN-OAQYLSRUSA-N 466.607 3.642 0 40 JHAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 10472252 ITYNTEPHDJXDLB-JTQLQIEISA-N 460.314 3.770 0 40 JHAB CC(C)Cn1c(S[C@H](C)C(=O)NC(=O)NC2CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 10534472 KJHXZZBJZCWQHO-QWHCGFSZSA-N 462.641 3.708 0 40 JHAB CN(CC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)S(=O)(=O)c1cccs1 10694620 RVEATARQWLSZMU-IBGZPJMESA-N 453.589 3.798 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 11184809 YXOPSADQOFDRIB-UHFFFAOYSA-N 467.595 3.954 0 40 JHAB Cn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1ccccc1F 11382895 NBHORAFDQCSVIT-UHFFFAOYSA-N 456.362 3.950 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)cc1 12342203 VZDWPCMNYQCGPP-UHFFFAOYSA-N 474.652 3.925 0 40 JHAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC2CCCCC2)n(C)n1 12602016 NSVPZGBIUNTPOM-DWLFOUALSA-N 451.615 3.905 0 40 JHAB biogenic,in-vitro CCN(CC)c1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)cc1 12608157 YCUFIXVNZXUAQB-QHCPKHFHSA-N 475.611 3.636 0 40 JHAB CCc1ccc([C@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)N(C)C)cc1 12738875 CTDRICSDOSPDJK-IBGZPJMESA-N 462.520 3.674 0 40 JHAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12753749 YISHPIVZYDKLIA-VWLOTQADSA-N 469.497 3.619 0 40 JHAB O=C(Cc1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 12769464 IPMCMJJIBHUAED-UHFFFAOYSA-N 476.551 3.882 0 40 JHAB COc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 13068962 AXMCHSMPJHMDKA-GASCZTMLSA-N 463.625 3.949 0 40 JHAB Cc1ccc(CNC(=O)CN(C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)c2cccc(C)c2C)cc1 13086330 ACPUTQXDFZZJBA-MUUNZHRXSA-N 470.573 3.734 0 40 JHAB Cc1cc(C)nc(SC2=C(Nc3cccc(C(=O)O)c3)C(=O)N(Cc3ccccc3)C2=O)n1 13150237 YNMOHMQJZCGESH-UHFFFAOYSA-N 460.515 3.776 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccccc1 13296702 FQOACNUQMOPBHK-NRFANRHFSA-N 473.537 3.686 0 40 JHAB Cc1cc2cc(CN(CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498952 OTWIVKQBMDMYEU-RUZDIDTESA-N 474.609 3.761 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1C 13507365 NQMHTOAQTQDCCJ-RUZDIDTESA-N 474.561 3.855 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3CCCCC3)C2=O)cc1)c1ccccc1 13577170 HCJGXLHHEVQPDM-NRFANRHFSA-N 496.610 3.862 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13680586 WAPWYWFXDOMJBF-QHCPKHFHSA-N 452.532 3.821 0 40 JHAB COc1cc(OC)cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)c1 13940735 DRGYZGNZQSTQSY-UHFFFAOYSA-N 466.353 3.693 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 14271667 WAIALFNKNGRKRC-UHFFFAOYSA-N 451.379 3.789 0 40 JHAB CCc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)N2CCOCC2)cc1 15306286 UZGYXLOLRQBFBZ-OPXMRZJTSA-N 498.373 3.762 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16011450 MXKFEDHXEOFVAP-LYXWCMDISA-N 472.372 3.878 0 40 JHAB CCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cc(OC)cc(OC)c5)no4)ccn3n2)cc1 16842354 YOKOSOIXWMUHLH-UHFFFAOYSA-N 457.490 3.841 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)cc2c1 19519932 NRCCDXGLVVMWSG-UHFFFAOYSA-N 484.984 3.947 0 40 JHAB COc1ccc2nc(NC(=O)CSCc3nc4sc5c(c4c(=O)[nH]3)CCC5)sc2c1 22024688 PHOJFVQFUUYKND-UHFFFAOYSA-N 458.590 3.964 0 40 JHAB CCOc1ccc(Cc2nc3c4c(ncn3n2)Oc2n[nH]c(C)c2[C@@H]4c2cnn(C)c2)cc1OCC 22744027 PEOAGKXOTHGOFR-NRFANRHFSA-N 486.536 3.563 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2C1=O 23133695 WWNBAKOTNOCZES-UHFFFAOYSA-N 454.530 3.800 0 40 JHAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCO2 23408640 KMBRWSHUNPSISH-UHFFFAOYSA-N 450.413 3.514 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)cc2)cc1 23936863 YYTYVELIWHCPCY-AREMUKBSSA-N 473.485 3.922 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 24611611 HVXUIGDSJLXQDW-LJQANCHMSA-N 471.623 3.704 0 40 JHAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 24842156 PIBPPGUYEQYHMI-QHCPKHFHSA-N 454.523 3.621 0 40 JHAB O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCc2ccccc2C1 26113539 IVBSEVUHURFIGO-HSZRJFAPSA-N 468.962 3.881 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)cc2NC1=O 29770940 PNYHNFJOTPAWQF-JDNHERCYSA-N 451.426 3.866 0 40 JHAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1 33026623 VCCWPTVUFKAJCI-DVECYGJZSA-N 492.576 3.778 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 33028438 SWTHDSNCRDUPTK-DNQXCXABSA-N 452.986 3.822 0 40 JHAB Cc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C5CC5)no4)c(=O)c32)cc1 33281207 UBTVJHVIWLFRKL-UHFFFAOYSA-N 468.517 3.915 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(c4ccc(Cl)cc4)C(=S)N3C)cn(CC(N)=O)c12 39556617 FAEIPGZRBGJSPK-ODLFYWEKSA-N 452.967 3.947 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 39748525 MNBDFFIXVVJZRQ-UHFFFAOYSA-N 459.587 3.851 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 44871843 BWPGIFYPYJLZQB-SANMLTNESA-N 491.613 3.555 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)[nH]c1=O 45900339 BPVZSYACZIGDOH-SECBINFHSA-N 495.458 3.856 0 40 JHAB O=C(CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)Nc1ccc(Br)cc1 46046909 PUPCDGXMVSEQAF-UHFFFAOYSA-N 474.315 3.513 0 40 JHAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 48274631 UPQNHEFGIPOFPQ-IAGOWNOFSA-N 457.470 3.774 0 40 JHAB CC(C)[C@H](Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)C(=O)N(C)C1CCCCC1 78265932 LUMIYPOWOMAJHD-IBGZPJMESA-N 453.630 3.986 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n(C)c12 97549925 WNSORZGOIJEEJV-WCWDXBQESA-N 467.572 3.815 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccc(Cl)cc1Cl 101416186 YQNJSJQRCNIVPY-CVEARBPZSA-N 452.685 3.579 0 40 JHAB COC(=O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)o1 106756730 HTCWTZZEOBTEEF-UYRXBGFRSA-N 454.504 3.782 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc2[nH]c(Cc3ccccc3F)nc2c1 108205436 IGJRFEXJSNKCHP-MHZLTWQESA-N 483.503 3.625 0 40 JHAB CSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)s1 222542826 AQYMGYLORINHFG-UHFFFAOYSA-N 454.986 3.747 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2F)CC1 222592160 QIUYLBOYKPLBKX-UHFFFAOYSA-N 454.951 3.547 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(F)cc1 222883755 SFDWQPJTLUALJC-XMMPIXPASA-N 450.510 3.599 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-c1cccnc1 223173752 AKGRGLQRIWDSHB-JWQCQUIFSA-N 476.650 3.579 0 40 JHAB COc1ccc(CN(C)C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1OC 223501471 JNWMJZSPLCOWRB-UHFFFAOYSA-N 469.003 3.870 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 223734463 AZTFUMIGCQPNPZ-RTWAWAEBSA-N 455.971 3.846 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223811805 JOSPCYYOURDVHM-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)s2)cc1 224602181 VJNFJYWHSPTONM-UHFFFAOYSA-N 466.535 3.977 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224970168 RUSMVZGLKCYDIP-ZACQAIPSSA-N 494.419 3.578 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225146734 HLNHXJDJFKKTAD-DLBZAZTESA-N 498.020 3.577 0 40 JHAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)c2)n1 226078992 XNERGIHGZYSUDY-UHFFFAOYSA-N 488.569 3.575 0 40 JHAB CC1(C(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(CCCC(=O)N3)C2)CCN(C2CCCC2)CC1 257283640 OZDOUVLASKBTSK-RXFWQSSRSA-N 459.581 3.974 0 40 JHAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCN(C)CC3)C2)n1 257305508 SQIDCRXYWHSZOW-VWLOTQADSA-N 453.606 3.801 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 260993529 QIXXGBDJLLLMCS-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408658052 UQOATKGXQWORKR-LPTQZCDUSA-N 466.921 3.928 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 409136609 XTOJEVXEYVSFGD-RBUKOAKNSA-N 495.601 3.979 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1 409330698 LCJZDQGKLHISTN-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 409334323 XCTCHIDCUBZCOL-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409355395 CYRGHQLAODQDPS-XAZATZFJSA-N 462.019 3.585 0 40 JHAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C1 585279626 DUAMROABKABKBY-DEOSSOPVSA-N 492.403 3.911 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccc(Cl)cc1)C2 1549168759 YYVWKMBMFLFRNF-JOCHJYFZSA-N 465.981 3.805 0 40 JHAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596411 FBMTVYALYZKYDX-UHFFFAOYSA-N 469.467 3.865 0 40 JHAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1OCCn1ccnc1C 2037928567 VRFSJPIGXHBVDU-AREMUKBSSA-N 451.567 3.685 0 40 JHAB Cc1ccc(N(C(=O)c2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2F)cc1 1050333 SZGSFRZQXKBMPS-PKTZIBPZSA-N 485.508 3.943 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)cc1 2272003 HQFJTRFBFHFHNZ-UHFFFAOYSA-N 491.529 3.904 0 40 JHAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)nc2N)cc1C 2693652 JKMDMFOZRVJDMH-UHFFFAOYSA-N 462.984 3.893 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3333000 XRPPRJGWSYMSDS-QGZVFWFLSA-N 464.831 3.942 0 40 JHAB Cc1ccc(CNC(=O)CCNS(=O)(=O)c2cc(Br)ccc2Br)cc1 3431935 CTQBSHYJWOTIQE-UHFFFAOYSA-N 490.217 3.505 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C 8582934 WCTBDMYGSHFUEL-BWKNWUBXSA-N 470.577 3.853 0 40 JHAB O=S(=O)(c1ccc(SCc2nnc(-c3ccccc3Br)o2)nc1)N1CCCC1 8727549 STZBDNAHLOUURX-UHFFFAOYSA-N 481.397 3.971 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)cc1 8749893 QTDTYNBADSSTBI-UHFFFAOYSA-N 499.639 3.887 0 40 JHAB CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC(C)C 8791572 OIBQRBYICXBGJW-SONWIMMPSA-N 472.589 3.693 0 40 JHAB biogenic CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 9054619 JXJKQNOMZQJBOE-VWLOTQADSA-N 458.543 3.875 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)cc1 9125217 WGEZGRHUYGJZJT-UHFFFAOYSA-N 464.497 3.596 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccccc1C(=O)c1ccccc1 9144747 SGPZUQBLCKNHFG-UHFFFAOYSA-N 472.545 3.775 0 40 JHAB CC(C)(C)OC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)[C@H]2c3ccccc3C=NN12 9190694 JTRRBENGAAKGQK-PWRODBHTSA-N 476.529 3.707 0 40 JHAB CCCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)n[nH]c1=O 9255856 RKTLWSZIYDONSW-MRXNPFEDSA-N 487.607 3.530 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 9263768 VEAMKWMDFCVZNE-GOEBONIOSA-N 450.008 3.920 0 40 JHAB COc1ccc(N2C(SCc3c(F)cccc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9341123 SMYXQRVFCABFCX-IRXDYDNUSA-N 470.975 3.771 0 40 JHAB O=C(C(=O)N1CCN(c2ccccc2Cl)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519433 NZDRMJILDVSBFD-UHFFFAOYSA-N 493.007 3.839 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2ccc(Cl)cc2)c1 9635358 JISRLJUUCYFPFZ-IBGZPJMESA-N 491.038 3.634 0 40 JHAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 9665078 JWKPDCIIUBEABC-INIZCTEOSA-N 491.780 3.982 0 40 JHAB CC(C)N(C(=O)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1)C(C)C 9670814 IUPYQLUVJHDSNN-UHFFFAOYSA-N 474.417 3.724 0 40 JHAB CCc1nn2c(=O)cc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)nc2s1 9788880 KYERFLCNBKJXQB-UHFFFAOYSA-N 474.015 3.840 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)cc2NC1=O 9866135 BBDXRPZAFLGXQK-OAHLLOKOSA-N 472.530 3.780 0 40 JHAB C[C@@H](Sc1nc(Nc2ccccc2Cl)c2ccccc2n1)C(=O)N[C@@H]1CCS(=O)(=O)C1 9871042 JMQIQXPKHJNNKP-ZIAGYGMSSA-N 477.011 3.811 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(OC)c2)c1 10059875 FQQXMTNWECZBOM-UHFFFAOYSA-N 473.529 3.697 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 10220104 IDRUYRJYNLTCEZ-UHFFFAOYSA-N 488.591 3.651 0 40 JHAB CCSc1nn(CC(=O)Nc2ccc(C)c(C)c2)c(N)c1S(=O)(=O)c1ccc(C)cc1 10272780 XDTCCKYJJLIFGO-UHFFFAOYSA-N 458.609 3.974 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)NCc3ccccc3CN3CCCCC3)c(C)n2n1 10282284 VMJSAXVVCATNKH-UHFFFAOYSA-N 452.628 3.698 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 10448711 FMYDSDLEPMGBNX-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 10450118 WIVIPEVFJWSRSA-UHFFFAOYSA-N 480.030 3.536 0 40 JHAB Cc1cc(C)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1-c1nc(-c2ccc(Cl)cc2)no1 12415150 NYCHGKWQBJKSFH-UHFFFAOYSA-N 492.919 3.881 0 40 JHAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)cc1 12483643 SZVRWKAVXGTLBE-XMMPIXPASA-N 465.550 3.843 0 40 JHAB CCCCn1c(CCC(=O)N(CC)Cc2cccc(F)c2)nc2c1c(=O)[nH]c(=O)n2CCCC 12535583 SFFXHDBPAVNWMV-UHFFFAOYSA-N 471.577 3.607 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)ccc1C 12535619 REOKCEQYYQKGEX-UHFFFAOYSA-N 470.620 3.698 0 40 JHAB Cc1ccc(NC(=O)C(=O)N(C(C)C)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2Cl)cc1 12641820 BXMADSXRCQGOHV-KNQAVFIVSA-N 471.985 3.860 0 40 JHAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1cc2c(cc1Cl)OCCO2 12778239 BWWWWLCWXJZPQG-UHFFFAOYSA-N 463.968 3.770 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)o1 12779933 YWULTKPCZSVKOA-UHFFFAOYSA-N 480.612 3.640 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C 12816474 JEVFRWLUDFWMFF-HNNXBMFYSA-N 458.609 3.595 0 40 JHAB O=C(Nc1cc2c(cc1Cl)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12866891 NOAWOBKHFPPQMB-UHFFFAOYSA-N 462.955 3.597 0 40 JHAB CCCCN(C(=O)c1sc2nc(-c3ccco3)nc(C)c2c1C)c1c(N)n(CCC)c(=O)[nH]c1=O 12914247 GVLAPGXWWQZSCS-UHFFFAOYSA-N 496.593 3.857 0 40 JHAB Cc1cc(Br)c(NC(=O)Cn2nc(-c3ccco3)oc2=O)c(Br)c1 12947208 RGDIPHWTIJUDAU-UHFFFAOYSA-N 457.078 3.568 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13002486 PWZUHBPVZNKGNX-UHFFFAOYSA-N 490.560 3.825 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1cnn(-c2ccccc2)n1 13029966 MAHOVTQXETVJLX-UHFFFAOYSA-N 494.621 3.685 0 40 JHAB COc1ccc([C@@H]2[C@@H](NC(C)=O)C(=O)n3c(nc4ccccc43)[C@@H]2C(=O)c2ccccc2)cc1 13126358 JMTLKJYNDAFYNX-KMDXXIMOSA-N 453.498 3.954 0 40 JHAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 13494229 DEXXISNYJXDCDB-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498916 PCWBMSIJIZQSML-XMMPIXPASA-N 492.580 3.687 0 40 JHAB O=C(CNC(=O)C1CCCCC1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 13522313 CKAULLAZIXJQAU-FQEVSTJZSA-N 471.941 3.850 0 40 JHAB O=C(COc1ccc2cc(-c3cc(F)cc(F)c3)c(=O)oc2c1)N[C@H](CO)c1ccccc1 13724061 GSNUSTHOUIZZGV-JOCHJYFZSA-N 451.425 3.967 0 40 JHAB COc1ccc(NC(=O)NCCC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 14343873 FICNMTGMGUVAJZ-UHFFFAOYSA-N 454.508 3.740 0 40 JHAB COc1ccc(-n2nc(C(=O)NCc3ccc4c(c3)OCO4)nc2-c2ccc(OC)c(OC)c2)cc1 15107287 JNBYBIBYVKORNQ-UHFFFAOYSA-N 488.500 3.619 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 16601764 MUQKSTXRGPAKNM-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 20009738 COEMSXMFGWWHQY-FQEVSTJZSA-N 474.966 3.886 0 40 JHAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20035033 XOUDKQNWYPFBKX-HXUWFJFHSA-N 485.027 3.879 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231427 NBAICOZXGFLVTE-LJQANCHMSA-N 468.575 3.918 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 22429001 MVJIQSPQVGDPQT-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2cccc(F)c2)N2CCN(c3ccccc3F)CC2)c1=O 22697714 FBIVUBNRMWJQSQ-VWLOTQADSA-N 469.532 3.699 0 40 JHAB CCOc1ccc(NC(=O)CCc2c(C)nn(CC(C)C)c2C)cc1S(=O)(=O)N1CCCC1 22702382 UKROFAQGNPZCTQ-UHFFFAOYSA-N 476.643 3.910 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2c(Cl)cccc2Cl)cc1 22707433 QWZAJYVOBKSYTB-INIZCTEOSA-N 471.406 3.788 0 40 JHAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(-n4ccnc4)nc3)cc2Cl)c1 25579826 XJKXVUOXXWJVMI-UHFFFAOYSA-N 495.948 3.829 0 40 JHAB Cc1ccc(NC(=O)c2cccc(OCC(N)=O)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 28275497 WKOAVMQLIKIAPO-UHFFFAOYSA-N 473.938 3.566 0 40 JHAB CCCNC(=O)CSc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)s1 30638955 GJIGBIGRXVIHIJ-UHFFFAOYSA-N 465.670 3.878 0 40 JHAB Cc1nc(C2(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CCCCCC2)no1 32818875 SPSONCTWZAKWAH-UHFFFAOYSA-N 481.018 3.798 0 40 JHAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1=Cc2cc(Br)ccc2OC1 32892846 VAUJYULLMBYBJF-UHFFFAOYSA-N 454.324 3.899 0 40 JHAB O=C(O)c1ccc2c([C@@H](C(=O)O)N3CCN(c4ccccn4)CC3)cn(Cc3ccccc3)c2c1 36352779 YISSDEHMXCIEHP-VWLOTQADSA-N 470.529 3.731 0 40 JHAB COc1ccc(-c2nnc3sc(NC(=O)c4ccccc4Br)nn23)cc1OC 41076490 YECKVTPSJMEOEG-UHFFFAOYSA-N 460.313 3.885 0 40 JHAB O=C(NC[C@H]1CCN(c2ccc(F)cc2)C1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 58247595 BIUCLBMLUPTOCM-CVEARBPZSA-N 460.347 3.584 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)NCc1ccccc1Cl 67218901 MPLFLELJYSHACR-UHFFFAOYSA-N 495.326 3.836 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 103508648 DRWOXYHLJRPGPQ-DNHJLFCISA-N 488.547 3.535 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccccc2)c1 107842641 HWYKTKSFRZPNSD-UHFFFAOYSA-N 460.596 3.734 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 139151012 ABBNHRXLWFBTQP-HXUWFJFHSA-N 474.513 3.941 0 40 JHAB Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218656282 KZUVDLYIOIXBSS-KNKQGSTJSA-N 450.988 3.810 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222678765 RJSAJHCVWWZHSP-LJQANCHMSA-N 496.585 3.680 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223046940 RHIWYLQTFHVPHH-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1ccccc1OC)S(=O)(=O)c1ccccc1 223473725 TZCXIDVLHOGFPG-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223619555 AEVZRMOQIGUPIJ-QHCPKHFHSA-N 493.604 3.794 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3cc(N(C)S(C)(=O)=O)ccc3Cl)s2)cc1 224520323 LTUNUDZNOGOYFU-UHFFFAOYSA-N 452.945 3.515 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225158741 JPAFHRQEBHKZFK-QFIPXVFZSA-N 494.057 3.603 0 40 JHAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)ccc1NS(C)(=O)=O 225414900 IBLMUEOSLFPHCW-PMACEKPBSA-N 458.565 3.540 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCCc1cccc(OC(C)C)c1)S(C)(=O)=O 225869255 MCPQVGPZVXJRFM-UHFFFAOYSA-N 462.612 3.778 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCC[C@]2(C[C@@H](Oc3ccc(F)cc3)CO2)C1 257235629 GYSDWLHZTFJRHP-NLFFAJNJSA-N 467.497 3.939 0 40 JHAB COc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4ccc(-n5cccn5)nc4)CCO3)n2)cc1 257246891 IWIILUFZRZTFCO-QFIPXVFZSA-N 457.490 3.677 0 40 JHAB COc1cc(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)ccc1OCc1ccccn1 257277390 NXUFYZHJWSBVQY-LJQANCHMSA-N 472.545 3.877 0 40 JHAB Cc1cc(O[C@@H]2C[C@@H](NC(=O)CCCC(=O)O)[C@H](N3CCc4ccccc4C3)[C@H]2O)cc(C(C)C)c1 257277793 NZJNLPGQXSLXJZ-RZCBTRPQSA-N 494.632 3.797 0 40 JHAB COC(=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 257349649 PVOZZAQMWMLSIJ-NWXNLFTMSA-N 464.599 3.653 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260858448 AEXRCUZXXKJBON-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)CC1 408590995 IIFZUEAMMBDCII-UHFFFAOYSA-N 494.997 3.630 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)cc1 408597518 XFOIEJSPMUYORI-OAHLLOKOSA-N 482.986 3.795 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408614978 KJLQFKGDSGBNPK-UHFFFAOYSA-N 457.596 3.670 0 40 JHAB CCc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408656826 JHTGTFCJYTZSHF-SALAOISXSA-N 494.547 3.623 0 40 JHAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)c1 408661903 OVTUFYCOESFHQA-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB COc1ccc(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)cc1 408665797 ZLMRZRFZVLLPBY-PYIPEPBXSA-N 490.943 3.642 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1C 408666848 SWXXAINTKSSDMG-HXUWFJFHSA-N 466.534 3.651 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)c1 408674127 YKZKNDLVKSXXDL-YMWNQBDRSA-N 470.525 3.573 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408700395 FKQTXSKRENXJMV-FQEVSTJZSA-N 460.596 3.544 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OC 409104642 GKJNPYOIZUGYEF-LICLKQGHSA-N 488.338 3.696 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)cc1 409144966 PRYOAZHQTWASSX-INIZCTEOSA-N 481.578 3.522 0 40 JHAB CSc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c1 409201470 NHWRXFRNPDDKSY-UHFFFAOYSA-N 455.609 3.552 0 40 JHAB COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c1O 409235925 QNTKDVCWOAOTIQ-GIDUJCDVSA-N 481.299 3.977 0 40 JHAB COC(=O)c1ccc(Cn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)o1 409391842 JZXDMUPHOJCZKW-UUYOSTAYSA-N 455.495 3.840 0 40 JHAB Cn1ncc2c1CCC[C@H]2NC(=O)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 515271363 ITIRLURPMSPMDH-LJQANCHMSA-N 485.466 3.824 0 40 JHAB CC(C)c1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)cc1 585281663 OGTDZWMZRNMJSR-BDYUSTAISA-N 483.584 3.601 0 40 JHAB Cn1cc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c(-c2cc3ccccc3o2)n1 620108854 AOWBBTKHKUABIR-QFIPXVFZSA-N 455.478 3.841 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CCC[C@@](O)(COc4ccc(F)cc4)C3)sc2c1 2037916165 RVQRQKIEWLDGLD-QHCPKHFHSA-N 459.543 3.679 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)cc12 878542 WYIUQZCXAKMHAW-UHFFFAOYSA-N 478.662 3.744 0 40 JHAB O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCCO2 2716392 MOBHUIMLUUMXQR-UHFFFAOYSA-N 462.477 3.813 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NC1CCCCC1 2970046 VQXQFVJAZDWMPO-UHFFFAOYSA-N 451.548 3.715 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 3211344 LHQUDHALBYLHFS-UHFFFAOYSA-N 467.595 3.954 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c(OC)c1 3342197 JKVOTKSQCZBFOU-UHFFFAOYSA-N 499.541 3.577 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2c1 3359149 POWGABWNFAVNKH-UHFFFAOYSA-N 476.539 3.651 0 40 JHAB Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccc2c(c1)OCO2 3446660 RMAPOHCLRODETG-UHFFFAOYSA-N 463.519 3.538 0 40 JHAB aggregator COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccc(C(F)(F)F)c1 3547162 VFUPUJCKLIMBPG-UHFFFAOYSA-N 469.441 3.844 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 6195333 QGZJUOCBMBIZLF-UHFFFAOYSA-N 469.607 3.849 0 40 JHAB C[C@H](NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 6283087 QAPZCFGNQQPJSC-KRWDZBQOSA-N 466.607 3.646 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nnc(-c3ccc(OCc4ccccc4)c(OC)c3)n2)c1 6924507 YOYFCTRKKUCJEM-UHFFFAOYSA-N 475.505 3.584 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@H](C)C[C@@H](C)C2)s1 8912428 QEYAKIBYIDXJDT-CHWSQXEVSA-N 463.046 3.905 0 40 JHAB CCc1ccccc1NC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)n1C 9095900 ZHZBGCCZWMMZPM-CQSZACIVSA-N 458.613 3.751 0 40 JHAB O=C1CSc2ccc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc2N1 9220136 CTAYOTUQDNFLIN-UHFFFAOYSA-N 457.508 3.923 0 40 JHAB CN(C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O)[C@@H]1CCCc2ccccc21 9222495 OXDPSPKNBKBAGH-AUSIDOKSSA-N 470.367 3.752 0 40 JHAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NC[C@@H]2CCCO2)cc1Cl 9238752 QNYHWSZUPKZAQA-VDGAXYAQSA-N 485.997 3.661 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c1 9262899 QYFJRFOZPSBMST-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(OC)c(OC)c3)c2)cc1 9546309 DBHNZLFQZYFSDW-UHFFFAOYSA-N 484.574 3.876 0 40 JHAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9595131 JPOBUIYLWYWRBN-GOSISDBHSA-N 471.970 3.933 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1 9595440 ZLQWTJYURKAOLH-UHFFFAOYSA-N 474.922 3.915 0 40 JHAB O=C(COC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)Nc1cccc(F)c1 9603027 WDINMLHUJPWBQV-UHFFFAOYSA-N 473.504 3.893 0 40 JHAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 9612823 WNJYVPDUXMZDLA-SFHVURJKSA-N 486.977 3.666 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1 9668869 GAPURPMLLLNNMX-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB COC(=O)c1c(N)sc2c1CCN(C(=O)CCCOc1ccc(Br)cc1)C2 9670608 XJIXOMVHBBPUMI-UHFFFAOYSA-N 453.358 3.623 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 9740964 OTNNAHTYAQJNBG-HXUWFJFHSA-N 451.541 3.837 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)C1=O 9950089 MJJQEQGAIFSWEU-AREMUKBSSA-N 451.486 3.651 0 40 JHAB C[C@H]1CN(C(=O)COc2c(I)cc(Cl)c3cccnc23)C[C@@H](C)O1 10276131 BXSRTCRELRZLLY-PHIMTYICSA-N 460.699 3.507 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1C(=O)N1CCCCC1 10281854 MYPQSLHDSYTMDX-UHFFFAOYSA-N 466.600 3.672 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)NCC1CCCCC1 11291814 HMOHHUXYXYOHTH-GOSISDBHSA-N 480.627 3.502 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccccc4C)c3N)n2)cc1OC 12415435 CLVHQMFAVMHYBL-UHFFFAOYSA-N 480.550 3.869 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12486947 DRBMHIKXLPQZNS-SANMLTNESA-N 485.540 3.731 0 40 JHAB COc1cc(Br)c(S(=O)(=O)Nc2cnc(-c3ccccc3)nc2)cc1OC 12507976 AGFYQIBPJTWWDV-UHFFFAOYSA-N 450.314 3.724 0 40 JHAB COc1cc(OC)c(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1Cl 12561457 PPRXOJIFBPIHQT-QFIPXVFZSA-N 473.957 3.576 0 40 JHAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)Cc1nc(=O)c2ccccc2[nH]1 12782616 KCFAPWGHHPVADL-UHFFFAOYSA-N 459.472 3.613 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 12859593 FDUPXUACDLGKOG-UHFFFAOYSA-N 463.987 3.615 0 40 JHAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 13097709 VBOQJXVTHCCLIS-UHFFFAOYSA-N 453.568 3.611 0 40 JHAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)C2=O)cc1 13121485 YFSVASQHLQRJKL-IDISGSTGSA-N 477.561 3.712 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13127018 USZSYXGCOFXKSF-ZEQRLZLVSA-N 493.554 3.540 0 40 JHAB CN1O[C@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(C)(=O)=O)C[C@@H]1c1ccccc1 13397192 ZFOKARMHCKTADK-DOTOQJQBSA-N 478.924 3.744 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13506297 HAKGYHDRYVOWQA-XMMPIXPASA-N 476.602 3.702 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)o1 13506382 FGNSUCCRVVAWOL-HSZRJFAPSA-N 480.590 3.998 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13507995 POCLCBWWPDTVJW-XMMPIXPASA-N 469.582 3.837 0 40 JHAB O=C(NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc2c(c1)OCCO2 13858118 ZONLOQJOLVXTDQ-UHFFFAOYSA-N 453.498 3.833 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@H]2CCc3ccccc32)c1 14014110 DSVNFXZNGBKSLI-VXKWHMMOSA-N 476.602 3.916 0 40 JHAB Cc1ccc(F)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106386 KVDBLKCBUMHEBA-AWEZNQCLSA-N 455.349 3.936 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(COc3ccccc3Cl)n1C)CC2 14247928 ALNQTLJHJCEBTE-UHFFFAOYSA-N 488.997 3.742 0 40 JHAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 15930201 UJKMZIDTMDZKNT-UHFFFAOYSA-N 476.533 3.583 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1 15967624 PNXBTSJDAGGTCW-DHMIZTNRSA-N 485.971 3.546 0 40 JHAB biogenic O=C(Nc1ccccc1N1CCCC1=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 16105586 GJGHSFCSEIWBST-UHFFFAOYSA-N 453.498 3.904 0 40 JHAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 16700082 GYUOFYJFVJDUAQ-WLJFKGHSSA-N 498.626 3.656 0 40 JHAB CC(C)Oc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 17113537 FRYZYNYNYGKVQF-UHFFFAOYSA-N 478.998 3.781 0 40 JHAB COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 17120731 BMTIRZCXUKMEAP-UHFFFAOYSA-N 498.986 3.919 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cc1ccc(N2CCCC2=O)cc1 17862948 JAFRRQVIOHYMPS-UHFFFAOYSA-N 458.356 3.524 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(C2CCCCC2)CC1 19995295 PHWOCDHEFKLYMS-QGZVFWFLSA-N 456.587 3.631 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 20235789 ZFIQOSRBUSTAMQ-UHFFFAOYSA-N 498.601 3.575 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 20482564 VBMYZIVIJCRJBA-UHFFFAOYSA-N 458.971 3.549 0 40 JHAB Cc1nc(COc2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3O)cc2)cs1 21006428 JZWLJYQAUNBSPO-UHFFFAOYSA-N 473.576 3.773 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(-c3ccc(OC)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786549 BUIHKSJTWPVTMD-FQEVSTJZSA-N 454.548 3.742 0 40 JHAB CCn1c(CN(Cc2ccc3c(c2)OCO3)C2CCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 22014959 NNUWHFZHMSKDPM-UHFFFAOYSA-N 484.622 3.980 0 40 JHAB CN(Cc1ccccc1)C(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232712 YQRAGAYYJFXUFQ-UHFFFAOYSA-N 456.539 3.829 0 40 JHAB O=C(CSc1nnc2nc(O)c(Cc3ccccc3)nn12)Nc1cc(Cl)cc(Cl)c1 22720878 JKTQUFDLWGMBMF-UHFFFAOYSA-N 461.334 3.853 0 40 JHAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc12 22998655 ZJIXSDSHLLFLDU-UHFFFAOYSA-N 484.603 3.902 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCCCC3)cc2)CC1 23042627 LXOWDZZRXVVJEE-UHFFFAOYSA-N 499.633 3.893 0 40 JHAB O=C(Cc1csc(-c2ccc(F)cc2)n1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 25609033 LODHAOIJGUCISL-UHFFFAOYSA-N 469.567 3.948 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)N2CCOCC2)cc1 29900782 CGAHHRBUOWEJEK-LJQANCHMSA-N 459.612 3.853 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 30857649 DBKSPQPZDCYWJW-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32464157 NPTDCJUJTWBOEL-NRFANRHFSA-N 476.042 3.653 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCOCC4)sc32)c(C)c1 32615619 WWSBMXYUEDEFOQ-UHFFFAOYSA-N 481.603 3.674 0 40 JHAB COc1cc(NC(=O)c2nnn(Cc3nc(-c4cccc(Cl)c4)oc3C)c2N)cc(OC)c1 33291859 FDCDVZNPOXIQLR-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 33603502 HEQAHFGTIJOFPP-KRWDZBQOSA-N 467.595 3.971 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2NC(C)=O)c(O)n1 35377942 YVXIDQJOGIPWCD-UHFFFAOYSA-N 459.915 3.595 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(S[C@H]3C[C@@H](C)OC3=O)nc2c1 39977680 UAYJZSNSSVJCJB-XIKOKIGWSA-N 458.923 3.681 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](c2ccc(F)cc2)C(C)(C)C)C1 40118541 UQIKXTSBJGESSM-XLIONFOSSA-N 451.564 3.735 0 40 JHAB Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc5c(c4)OCCO5)s3)nc2c1 41086238 RQNLABGBCALTHU-UHFFFAOYSA-N 482.547 3.562 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 43716736 XQJHKJMQCLFBQZ-QYOOZWMWSA-N 494.503 3.822 0 40 JHAB CSc1nnc(CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)C)n1CC(C)C 59403975 CYXDUHMXYHOYHA-OAQYLSRUSA-N 484.670 3.570 0 40 JHAB Cc1oc(C(=O)N2CCCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCC1 62640139 NRVITTPLTOWEJE-RBUKOAKNSA-N 495.642 3.767 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nc2cnn(C)c2c(=O)n1Cc1ccccc1 64817048 WZKUUHOYPTYZMJ-UHFFFAOYSA-N 453.955 3.871 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(-c3ccc(Cl)cc3)cn(C)c2c1=O 67235750 DWYSXYKLMVVJOL-UHFFFAOYSA-N 464.909 3.871 0 40 JHAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4ccccc4C)cc3)[C@H]2CO)cc1 72321345 ORYHIPATCAOIFD-AOYPEHQESA-N 460.530 3.717 0 40 JHAB biogenic,in-vitro CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccc(Br)o2)[C@H](c2ccco2)C1 89489993 YOFKULZIZKIAKI-HNNXBMFYSA-N 478.324 3.998 0 40 JHAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 89573939 DLMNMDFOTCHPLM-AAGJOFLKSA-N 468.406 3.939 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3C)CC2)ccc1Br 89696857 QHYLOMMPFWNBJU-UHFFFAOYSA-N 483.453 3.691 0 40 JHAB CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)C1 97212239 BFOQEJBFLOMKPT-AWEZNQCLSA-N 454.905 4.000 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)no1 102539635 BPORHPCNZDOWCT-QIJUGHKUSA-N 487.512 3.852 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN12 103893332 VJHOKVMYCNDOMR-YRXWBPOGSA-N 489.746 4.000 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCCN3CCN(c4cccc(C)c4)[C@H](C)C3)c(=S)[nH]c2c1 104596641 IAUBXSVMQLNOBF-GOSISDBHSA-N 466.607 3.755 0 40 JHAB O=S(=O)(Nc1ccc(I)cc1)c1ccc(I)cc1 111944464 YWPZGSBNWGMKDM-UHFFFAOYSA-N 485.084 3.697 0 40 JHAB CC(C)CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222737340 RIVOJUWAMFWPIV-NRFANRHFSA-N 499.677 3.640 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1NC(C)=O 223403439 QMVBXPPMLKDSCY-UHFFFAOYSA-N 497.396 3.658 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1c(C)cccc1C(C)C)S(C)(=O)=O 224857898 AYODDPJZBPOXBX-UHFFFAOYSA-N 462.612 3.868 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225176344 PWXZCVXDLHGAJG-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225468553 WSVWWANZKKKFLZ-UHFFFAOYSA-N 477.586 3.656 0 40 JHAB COc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)cc1 225874523 IQTAQYAULCSOJB-UHFFFAOYSA-N 494.613 3.755 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3[C@@H]2C(=O)N1c1ccc(Cl)cc1 247715248 MVZUIMZDNCSXOB-SBFWRKJZSA-N 495.926 3.815 0 40 JHAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC2(O)CCN(c3cccc(OC)c3)CC2)cc1 257221575 DPQQEPSHJFPYPJ-NSVAZKTRSA-N 493.648 3.910 0 40 JHAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2C)C(C)C)c1 409059946 SRVAGUAGMIULSE-OAQYLSRUSA-N 451.596 3.659 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C 409329776 IEZJAWUSVANYLB-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CCCc2ccc(OC)c(C)c2)n1C 409357581 JGUYZAUBFBCPKX-UHFFFAOYSA-N 468.579 3.825 0 40 JHAB C[C@H]1CN(C(=O)c2ccc(CNC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc2)C[C@@H](C)O1 518702856 PTNCPMLWHRNIGB-KDURUIRLSA-N 497.551 3.667 0 40 JHAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)c2ccc(-n3cccn3)nc2)c1 1848355817 VIZYEAZXLOZDBC-QFIPXVFZSA-N 469.549 3.776 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCc2ccccc21)OCCO3 913453 RJALNHOUXLUCFD-XMMPIXPASA-N 470.533 3.553 0 40 JHAB O=C(c1c(F)cccc1F)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325162 WOANTBVNNXBGPU-CQSZACIVSA-N 484.894 3.514 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1C1CCCC1)OCCO3 1373770 DZWNOFYLYYMGIE-UHFFFAOYSA-N 478.578 3.665 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NCCC1=CCCCC1 2655224 RDQQCACTRJVFKC-UHFFFAOYSA-N 491.009 3.982 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1 3187886 NJJONRNBACZVEQ-HSZRJFAPSA-N 464.543 3.536 0 40 JHAB CCn1c(SCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccco1 3449314 UGJWQKULWXXBRY-UHFFFAOYSA-N 454.430 3.851 0 40 JHAB CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4557012 XJKNQPQTQXKNOC-NBCVKUGOSA-N 476.481 3.666 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1cccs1 8424815 ZFSSEWGJMYXACM-BXUGYJKXSA-N 495.409 3.872 0 40 JHAB COc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(C)cc2)cc1 8443792 JOCCKXPMBJAPET-QFIPXVFZSA-N 494.569 3.689 0 40 JHAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)CCC(=O)N1CCOCC1 8709650 IGPCINDQPUTKDT-UHFFFAOYSA-N 480.996 3.849 0 40 JHAB CCNC(=O)NC(=O)[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccccc1 8727609 YIGAJTNEYDGOIN-OAQYLSRUSA-N 464.595 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc2ccccc2c1Br 9120155 GGPYHARYBWTKPQ-UHFFFAOYSA-N 493.379 3.879 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)NC1CCCCCC1)CC2 9135232 XMUJFLNPIPUDIQ-FQEVSTJZSA-N 463.644 3.732 0 40 JHAB biogenic CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc21 9263448 RVLUHMUGFJXDDN-UHFFFAOYSA-N 455.971 3.563 0 40 JHAB Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9302439 YNRNSFXAOBFWJW-UHFFFAOYSA-N 474.030 3.827 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 9462545 YZMBDFGYPXVVNN-SFHVURJKSA-N 472.328 3.774 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N[C@H]1CCOc2ccccc21 9500435 DCETYFZFIGLGEY-ICSRJNTNSA-N 468.554 3.995 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2C)cc1 9507956 QDPLWMHLJPHNSR-UHFFFAOYSA-N 473.624 3.552 0 40 JHAB CCCCn1c(=O)n(CC(=O)Nc2ccc(C)cc2Cl)c(=O)c2c1ncn2C1CCCC1 9509433 FTXVADCRSWPHNB-UHFFFAOYSA-N 457.962 3.875 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCC(C(=O)OCC)CC1 9539821 DSNKIPCBKKVPGF-UHFFFAOYSA-N 450.582 3.867 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2cc3ccccc3cc2O)c1 9588572 JEOOIHWHDSQUPX-UHFFFAOYSA-N 470.547 3.680 0 40 JHAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1 9645862 KQZHFYALQQMQIS-UHFFFAOYSA-N 460.552 3.852 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 9670524 AXYBQTBLMOXOTF-INIZCTEOSA-N 497.949 3.740 0 40 JHAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)sc2C)cc1 9873475 XCMJKAJPKURHTG-RUZDIDTESA-N 476.558 3.849 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccs1 9951041 NKGJAPSDFDJUPH-NRFANRHFSA-N 483.615 3.512 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C)c1 10041263 XNUNMFYKWBFGCR-ZRDIBKRKSA-N 495.605 3.684 0 40 JHAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)ccc1NS(C)(=O)=O 10359302 HUYLIYLZUNGGMP-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)n2c1 11179331 FOVRDZYZRDPKNW-UHFFFAOYSA-N 462.641 3.637 0 40 JHAB CCCn1c(N2CCN(C(=O)c3ccc(OC)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 12390695 JULCOKSXCGJZGS-UHFFFAOYSA-N 466.607 3.718 0 40 JHAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3)o2)CC1)Nc1ccccc1Cl 12749573 OTCZCVJPRIDSMQ-UHFFFAOYSA-N 470.932 3.850 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(F)c(NS(C)(=O)=O)c4)cc3C2=O)cc1 12773871 MZGWOSGIFAMLAI-UHFFFAOYSA-N 497.504 3.649 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1 12910101 TUEJRZDDRSILBP-UHFFFAOYSA-N 464.522 3.531 0 40 JHAB NC(=O)[C@H]1Cc2ccccc2CN1Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1 12979638 QJAZWYQPISAXMX-GOSISDBHSA-N 450.951 3.717 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)CC2)c1C 13068872 PSDDVIHZPBISNW-PMACEKPBSA-N 469.651 3.932 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1F 13100412 DQIXHGMCUAAHFL-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)C1=O 13100608 CDKWXRYSMNFAFK-HHHXNRCGSA-N 477.561 3.753 0 40 JHAB CC(C)COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC(C)C)[C@@H]1c1ccc(Br)cc1 13597561 REAVNVMUGROIJN-UGTOYMOASA-N 483.399 3.887 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(I)cc2)c(F)c1F 14274907 SCUPDRJMBAVLMV-UHFFFAOYSA-N 484.212 3.983 0 40 JHAB CCC(CC)C(=O)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(OC)c(OC)c2)C3=O)CC1 14984073 QBMUBGSCEGAHCN-UHFFFAOYSA-N 493.604 3.627 0 40 JHAB Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)ccc1Br 15008898 ANMWQNYJJJTFQN-UHFFFAOYSA-N 473.776 3.684 0 40 JHAB COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccs5)CC4)c23)cc1 15161933 QIXGHKYUZRPJNK-UHFFFAOYSA-N 472.617 3.939 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1OCc1ccc(F)cc1 15718183 SEPZYAFJHZWVHN-UHFFFAOYSA-N 454.523 3.858 0 40 JHAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(Cl)cc1 15912330 RKCIYFHVUOPESL-NTEUORMPSA-N 491.009 3.778 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 16001578 GULCWEGUJSEAEC-SUWCGCSTSA-N 460.292 3.564 0 40 JHAB O=C1[C@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 16037261 RAKVKTHXXJYLDS-NEWJYFPISA-N 495.926 3.815 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1 16045789 OPBOVUFRBXIHTO-UHFFFAOYSA-N 462.911 3.841 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(I)cc1 16125366 HBCTZHALDXMCEO-UHFFFAOYSA-N 468.110 3.863 0 40 JHAB O=C1CS[C@@]2(C(=O)N(CN3CCN(c4ccc(F)cc4)CC3)c3ccccc32)N1c1ccccc1 16488711 NCCVSMSWZBOJEN-MHZLTWQESA-N 488.588 3.885 0 40 JHAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCCN3S(C)(=O)=O)cc(OCC)c1OCC 17307127 XOAMPFKRCLNQDE-UHFFFAOYSA-N 462.568 3.847 0 40 JHAB O=C1C[C@@H](c2ccc(F)cc2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19899890 IZXJSYCLCIGYND-IBGZPJMESA-N 460.509 3.579 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1 20004667 CWQAKUTWPMUQBE-OAQYLSRUSA-N 466.559 3.869 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccccc2)c2ccccc21 20573838 PSJFJHVPJXPMHF-RUZDIDTESA-N 459.527 3.613 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1 20573978 GAZFDEXAWLJTNK-RUZDIDTESA-N 477.517 3.752 0 40 JHAB CCN(CC)CCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 20869192 YGHTXQWDHBBUPE-UHFFFAOYSA-N 493.676 3.871 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3cccc(OC)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786794 DUYKDXDKGXKLPK-IBGZPJMESA-N 470.547 3.578 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22276660 ITYJVYPVAGHLLX-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccc(F)cc2)cc1 22352152 IMZOPYDNALFBRU-UHFFFAOYSA-N 452.551 3.910 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)C[C@H]3C=CCC3)s2)c(=O)n(-c2ccccc2)n1C 23325138 DNOKVAOSYRJQDZ-CVEARBPZSA-N 498.634 3.750 0 40 JHAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 25355217 UFEAWUSQGGCESV-UHFFFAOYSA-N 451.840 3.585 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCOCC1 26117740 WHSBLDBCXCGIJI-UHFFFAOYSA-N 489.388 3.583 0 40 JHAB O=P(N=S(N1CCOCC1)N1CCOCC1)(Oc1ccccc1)Oc1ccccc1 26963353 DHZFLBHNABCVCE-UHFFFAOYSA-N 451.485 3.549 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(Cl)c1Cl 30865152 WGLSQLXOHXECRA-UHFFFAOYSA-N 488.374 3.999 0 40 JHAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1 32126670 JICDTKRLYFTABA-UHFFFAOYSA-N 468.623 3.905 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640266 AFDHXOLLYNDEMD-FPOVZHCZSA-N 457.621 3.634 0 40 JHAB CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)[C@H](C)C(C)C 58027136 FXSPWDPWNIPATM-CYBMUJFWSA-N 451.452 3.804 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 59306133 BCAQXFFHUSOBCL-CNSVBDKNSA-N 468.575 3.659 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3C)Oc3cc(C)ccc32)cc1 64986396 QXRUDFXSTBFVST-DEOSSOPVSA-N 466.559 3.585 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccsc2c1=O 67209281 YSXRXEKTQPFBPW-UHFFFAOYSA-N 465.556 3.893 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccc(Cl)cc1F 67673746 FPJVMGJAYAAVIW-UHFFFAOYSA-N 465.840 3.923 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(Cl)cc1 89267817 NZENPWBOADWKNM-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(O)ccc4oc3=O)cc2)cc1 95471151 RHUDOJLIPGRDFB-UHFFFAOYSA-N 450.472 3.860 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(C(=O)OC)cc3)[C@H]2C1=O 101025804 PHYDEOSRZXMINB-SGNDLWITSA-N 472.497 3.923 0 40 JHAB COc1cccc(N2C(=O)C[C@H](NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c1 101163754 DKRDYRWFZXUQFQ-SFHVURJKSA-N 482.890 3.653 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c(Br)c1 101186112 JYFFTTFOFVNVQH-PBQROFAYSA-N 494.389 3.806 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1C 101229570 USXADNRLFZSHMY-QOTIDHGMSA-N 455.510 3.901 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 103107163 XNJPPLGTYMEFLY-CLOGCQCWSA-N 494.657 3.862 0 40 JHAB COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 103462485 NSJBUNBJUSCWAB-KAOXLYBCSA-N 464.949 3.835 0 40 JHAB c1ccc(C(c2ccccc2)n2nnnc2C2(NCCCN3CCOCC3)CCCCC2)cc1 199404446 FBGRHUSTKQTOQM-UHFFFAOYSA-N 460.626 3.782 0 40 JHAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCN(c4ccccn4)CC3)c2c1 215698805 DDWUHQUKKOAPSW-UQQQWYQISA-N 481.556 3.691 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 223324332 CNTASQDALKZHKJ-UHFFFAOYSA-N 477.026 3.993 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c1 224091574 GLXYFCYCZVBUKU-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 224620344 FYPSKMSAOGXBCM-DEOSSOPVSA-N 456.583 3.971 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C)c(C)c3)CC2)cc1 224635453 PYKANVQUPHQQPN-UHFFFAOYSA-N 462.637 3.621 0 40 JHAB COc1cccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 224691839 QPVOIPLRTIOQRN-UHFFFAOYSA-N 462.612 3.734 0 40 JHAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(C)cc1C 225073643 DMMFPUUARMJEBD-QHCPKHFHSA-N 474.623 3.533 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccc(OC(C)C)cc3)CC2)cc1 225499025 OQZSNEJIEGUWQX-UHFFFAOYSA-N 474.623 3.632 0 40 JHAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)Cc2cccc(Cl)c2)C1)N1CCOCC1 257226970 FNAUBPBYLGXIJK-SANMLTNESA-N 488.987 3.958 0 40 JHAB Cc1nn(C)cc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257229621 FYUKYPGYLIWUCY-DHLKQENFSA-N 460.578 3.687 0 40 JHAB CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCN2C(=O)COc3ccc(Cl)cc32)n1 257286264 PKYIIQXUOOVLTL-IBGZPJMESA-N 479.968 3.962 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3ccc4cc[nH]c4c3)CCO2)CC1 257302455 SCZOVRWQWCCHSO-HHHXNRCGSA-N 497.039 3.635 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260938910 ZJPXZECANBZAPF-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(C)cc2)CC1 408557959 PATDQWWIGMFFNP-UHFFFAOYSA-N 450.988 3.764 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)c(Cl)c2)cc1 408635435 BDZVDXOAYZWKPI-UHFFFAOYSA-N 464.927 3.828 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1 408660760 VGDODXMQXSZGKD-INIZCTEOSA-N 459.340 3.909 0 40 JHAB O=C(c1ccc(CN2CCN(c3ccccc3)CC2)cc1)N1CCN(Cc2ccccc2)CC1 408872711 ORIQXLOBEIREOD-UHFFFAOYSA-N 454.618 3.967 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 409003927 MIXGPHYGCYLKIQ-UHFFFAOYSA-N 492.594 3.683 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C)n2N)c1 409165237 VCNGLXQDROFGBX-UHFFFAOYSA-N 479.347 3.611 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(F)cc2)cc1OC 409184982 ZQXSEFJZBHTXBC-UHFFFAOYSA-N 464.559 3.877 0 40 JHAB CSCC[C@@H](NC(=O)c1c(C)cc(C)n(C[C@H]2CCCO2)c1=O)c1nc2ccccc2[nH]1 575443334 STXJRDLZRUAPEX-YLJYHZDGSA-N 454.596 3.745 0 40 JHAB CCc1nsc(N2CCN(C(=O)Nc3ncc(Cc4c(F)cccc4F)s3)CC2)n1 1673563025 FSILRXBJDRWEDZ-UHFFFAOYSA-N 450.540 3.780 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2Cn2cccn2)C[C@]12CCCCC(=O)N2 1848355777 MIKISIGJLSOXOK-WNCULLNHSA-N 458.562 3.609 0 40 JHAB CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)ccc1O 1459543 XPVJJDLKGNJNAH-UHFFFAOYSA-N 483.517 3.521 0 40 JHAB O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(CC(=O)c3ccc4ccccc4c3)c(=O)[nH]n12 1592555 QMYLHOLTQXLAMK-UHFFFAOYSA-N 473.880 3.689 0 40 JHAB Cc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(O)c1C(=O)O 1629864 ATQPZSQVWCPVGV-UHFFFAOYSA-N 468.414 3.571 0 40 JHAB biogenic,in-vitro COc1cc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc(OC)c1OC 1649869 XOMNGQLSQXRGSF-UHFFFAOYSA-N 462.451 3.529 0 40 JHAB biogenic,in-vitro COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(Cl)c4)c(=O)n32)cc1 1812325 ONFQZCUTCIPLCN-VLOXRPPESA-N 482.989 3.849 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 3341794 WVLHRBGHFGQRQN-DTQAZKPQSA-N 486.597 3.867 0 40 JHAB COc1ccc(CCNC(=O)COC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1OC 3488285 TVSIPSVWMCIQON-UHFFFAOYSA-N 461.514 3.759 0 40 JHAB CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 5706982 OCRUSZPWPXFIFZ-FCHUYYIVSA-N 451.523 3.621 0 40 JHAB CCC(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2C)cc1 5945962 ROSOZROLRMJADW-UHFFFAOYSA-N 499.040 3.925 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 8602276 LYIVDCCDLKARIB-JBXUNAHCSA-N 471.557 3.977 0 40 JHAB O=C(Nc1nnc(COc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8677410 QHWTXKZSENJUBP-UHFFFAOYSA-N 493.010 3.810 0 40 JHAB CCOc1cc(/C=C/C(=O)Nc2nc(CC(N)=O)cs2)ccc1OCCOc1ccccc1 8753706 LOQPESGXCLUEEZ-PKNBQFBNSA-N 467.547 3.679 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2C[C@@H]2CCCO2)cc1 8862489 ZCCKJUJYVIKYME-FQEVSTJZSA-N 450.564 3.814 0 40 JHAB CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C 9130518 NPJVENXISOKQNL-VRUMLPLGSA-N 490.629 3.768 0 40 JHAB COc1cccc2cc(-c3nnc(NC(=O)CCS(=O)(=O)c4ccc(Cl)cc4)o3)oc12 9167537 TZKCYUYGSWSNHL-UHFFFAOYSA-N 461.883 3.947 0 40 JHAB O=C(Cc1nnc(SCC(=O)NC2CCCC2)n1-c1ccccc1)Nc1ccccc1F 9264874 ZGWMWFZYWIZNDG-UHFFFAOYSA-N 453.543 3.739 0 40 JHAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cc(C)ccc1C 9390736 RTXDAWUAQZELNR-KRWDZBQOSA-N 468.579 3.866 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 9586246 ADYQROLTUAVPEP-UHFFFAOYSA-N 486.546 3.798 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)ccc1Cl 9613146 JBVAIQNRJYMWRK-UHFFFAOYSA-N 465.742 3.693 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1 9636973 DRWFUAJFAKKAHY-OUKQBFOZSA-N 450.546 4.000 0 40 JHAB Cc1c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 9951643 DAFFCMLQNXDVKN-UHFFFAOYSA-N 480.619 3.794 0 40 JHAB O=C(NCCCn1ccc2ccccc21)c1cc(S(=O)(=O)NC2CC2)ccc1Br 10037046 CBVJFPJKEAFPDD-UHFFFAOYSA-N 476.396 3.665 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)c1 10060245 CNQKEUOGYWAUNG-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c2ccc(F)cc2N1 10662823 KFQAMAPXCCNAAU-GOSISDBHSA-N 452.511 3.850 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1 11458997 OQXRYTSWPIWBDY-UHFFFAOYSA-N 471.469 3.585 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478440 NBJDXWTUUKLLLE-JOCHJYFZSA-N 494.527 3.971 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498141 PJMDWFBVLPZOAQ-NBCVKUGOSA-N 462.546 3.750 0 40 JHAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 12676401 YXSQYJFAEKAHCL-UHFFFAOYSA-N 452.536 3.595 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 12716168 CRCJZKPIBDRHFN-JOCHJYFZSA-N 482.560 3.808 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O)c1ccccc1 12751450 LPXGOQKXZHSPRU-CBZJRKILSA-N 488.519 3.722 0 40 JHAB CC(C)c1ccc(-n2nnn(CN(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)c2=S)cc1 12813137 CPUIXFBFTJZLEY-SFHVURJKSA-N 463.654 3.630 0 40 JHAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12846679 DBWOWAOXSRJFON-CYBMUJFWSA-N 494.602 3.750 0 40 JHAB CN1C(=O)Cc2cc(S(=O)(=O)NCc3cn(Cc4ccccc4)nc3-c3ccccc3)ccc21 12856909 UEOUPRLICNJPQW-UHFFFAOYSA-N 472.570 3.596 0 40 JHAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 12907492 HDTUFZZULBOFHL-VWLOTQADSA-N 485.650 3.962 0 40 JHAB O=C(Nc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)n1)c1cc(=O)c2ccccc2o1 13000660 OUUIOHXMIGYVFF-UHFFFAOYSA-N 453.410 3.799 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc(-c2ccccc2)cc1 13129478 YXECUELMZRPFIQ-UHFFFAOYSA-N 493.581 3.733 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc12 13499200 CZVLWANUIYSWQW-RUZDIDTESA-N 492.599 3.901 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500547 PVUZJKLNRRZPLP-QHCPKHFHSA-N 452.603 3.910 0 40 JHAB CCc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501259 CJBPVEPEWFFTGD-UHFFFAOYSA-N 458.562 3.755 0 40 JHAB CC(C)[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502761 SEKMTFPQFFNWEB-QHCPKHFHSA-N 491.679 3.529 0 40 JHAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc2ccccc12 13508499 VIYYPABBPWOYDG-AREMUKBSSA-N 483.528 3.715 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc1OC 13567571 QGQFORFDSNGUJO-HNNXBMFYSA-N 474.307 3.806 0 40 JHAB COc1cc([C@@H]2c3sc(O)nc3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)ccc1O 13638987 LQRXVRDYPFEJOP-XYJFISCASA-N 454.529 3.667 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Cl)ccc2OC)CC1 14271712 SPMPFLVAIZXZBF-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@H](C)C[C@@H](C)C2)s1 17287120 AVDZCKYEBMJCIM-HZPDHXFCSA-N 456.655 3.950 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 19498275 QPIFONHFMWRECB-OAQYLSRUSA-N 475.614 3.785 0 40 JHAB O=C(COc1ccc(Br)cc1)N1CCN(Cc2cccc(Br)c2)CC1 19889245 NWKBYUMMTBJJTL-UHFFFAOYSA-N 468.189 3.935 0 40 JHAB CCN(CC(=O)N[C@H](C)c1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930400 QBNWAFMTUCJWRI-CYBMUJFWSA-N 489.819 3.999 0 40 JHAB COc1cc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)ccc1OCc1c(C)noc1C 20070820 RORXXHMYIZYDAY-UHFFFAOYSA-N 476.493 3.747 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150809 JIQAUHFPTMXIPM-GFXAMXPBSA-N 486.499 3.547 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1=O 21347869 VHRSUXJGVDTXDQ-GOSISDBHSA-N 455.580 3.598 0 40 JHAB COc1ccc([C@@H](c2sc3ncnn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 22609410 DLIPNTALJRCVCD-FQEVSTJZSA-N 469.542 3.564 0 40 JHAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCC(C(N)=O)CC3)n2)cc1 22713773 RTXFTBDZLZYBAF-UHFFFAOYSA-N 477.569 3.858 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CCN(C/C=C/c3ccccc3)CC2)ccc1C 22787023 FPJSLGAZLAVVSN-YYVWFHOOSA-N 498.693 3.684 0 40 JHAB O=C(C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)N1CCN(CCc2ccccc2)CC1 23143239 DRAYVGCPDSDPFK-UHFFFAOYSA-N 473.596 3.886 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c2ccccc2)cc1 23968303 OFQDXPDWKATOSK-JYFHCDHNSA-N 475.570 3.746 0 40 JHAB O[C@H](COCc1ccc2c(c1)OCO2)CSc1nnc(-c2cccnc2)n1-c1ccccc1 24093959 YMFSWBCTOKXPNM-HXUWFJFHSA-N 462.531 3.728 0 40 JHAB C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 27904211 IKCAENKIPCPJRQ-OAHLLOKOSA-N 458.035 3.781 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)c1nnc(-c2cccs2)o1 28807473 ZWYGVWPLVLENMJ-CYBMUJFWSA-N 460.471 3.907 0 40 JHAB O=C(Nc1ccccc1N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 30991509 QFLWITJFGJRJMR-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB COc1cc2c(cc1OC)C(=O)[C@@H](Sc1nnc(-c3cc(OC)c(OC)c(OC)c3)o1)C2 32087540 AUFBPSXVKRVDGQ-SFHVURJKSA-N 458.492 3.679 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)CC1 32125218 BIDCOBPXINEUDR-UHFFFAOYSA-N 489.439 3.881 0 40 JHAB O=C(COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1)Nc1ccc(F)cc1 33612626 GJBRMOXJGWYURT-UDWIEESQSA-N 463.421 3.939 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 33936970 SPOQJLIIRNDPRV-FYYLOGMGSA-N 462.554 3.749 0 40 JHAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1)Nc1ccccc1Cl 35267022 KRMXJMUHBKQDPZ-UHFFFAOYSA-N 452.942 3.711 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1ccc(Cl)cc1 41089556 WAAQSRHDSQBULY-UHFFFAOYSA-N 497.891 3.632 0 40 JHAB CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21)C(=O)OCC 49588271 ZNAYHAPFFQRGES-PMAMDCHESA-N 458.599 3.599 0 40 JHAB in-vitro O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57281518 WELNIRLJQDXPKX-UHFFFAOYSA-N 467.573 3.817 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 57314147 RMVYVGNERTZEDH-CQSZACIVSA-N 466.365 3.938 0 40 JHAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414538 WJXMPFVLAVASSN-VWLOTQADSA-N 477.561 3.664 0 40 JHAB O=C([C@H](NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccccc1)N1CCCCC1 57727668 YVHXPKAFJNWOHV-XMMPIXPASA-N 455.624 3.705 0 40 JHAB COc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccc4c(c3)CCCC4)n1C)OCCCO2 64987206 XBFJJPBFNCQXIX-UHFFFAOYSA-N 494.617 3.939 0 40 JHAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)Nc3cc(F)ccc3Cl)c(=O)c2s1 67225830 WNBCUPGKXYMZFR-UHFFFAOYSA-N 457.918 3.921 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccc(F)cc1 67291986 FPYIAZYKHSFCIF-UHFFFAOYSA-N 457.461 3.930 0 40 JHAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2 67870798 XUMIOPFRZHMENK-AYRHNUGRSA-N 475.633 3.810 0 40 JHAB biogenic,in-vitro O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@@H]31 100922716 FLRWDHRYZCZMLF-RBSDREOVSA-N 479.558 3.648 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(OC)c(OC)cc3OC)C2=O)cc1 102759181 NRTFNFICVDMJJL-CCDWMCETSA-N 490.512 3.772 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)n4nnc5ccccc54)[C@@H]3C2=O)c(C)c1 104100953 AEWDXOCFAGWXFQ-SSUZURRFSA-N 489.535 3.778 0 40 JHAB Cc1ccc(C(=O)N[C@@H](N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 104581482 CYHKENGJIPADSJ-UVFQYZLESA-N 454.785 3.702 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 222889787 BLBDJMAOCVEFLH-UHFFFAOYSA-N 458.580 3.538 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC)c1ccc2c(c1)CCCC2 223075734 FUIDFKRGWVHETO-JOCHJYFZSA-N 472.607 3.760 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C(=O)NCCO)c2ccccc2)cc1OC 223392668 OYQLYPOMGDPUQG-AREMUKBSSA-N 496.991 3.778 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 224017224 OUMDFEJTUMYITK-UHFFFAOYSA-N 450.988 3.553 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224242273 LRRJSXMWFGUNDD-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224427982 JZUBWMMCHZXTBJ-WSTZPKSXSA-N 494.419 3.578 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224616950 KTQUSPLWDMYKAJ-UHFFFAOYSA-N 483.678 3.573 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 224699195 VIENTIYBOFLULW-QGZVFWFLSA-N 494.373 3.922 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1cccc(C)c1 224716959 URUZGCYVVNDIBS-NRFANRHFSA-N 450.626 3.598 0 40 JHAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1 225491511 PLMRNIXUDUCXFW-FQEVSTJZSA-N 464.559 3.511 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)c1 225618661 CVSWQDJWEFPBDR-UHFFFAOYSA-N 459.612 3.874 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)ccc21 225700334 TUNMHVJFYQPUNM-UHFFFAOYSA-N 464.956 3.607 0 40 JHAB CC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)NC3CC3)[C@@H](/C=C\COc3ccccc3C1)C2 253395449 BXJZTJZMEFDJGU-YGICRIAWSA-N 453.627 3.617 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCN(C)C[C@@H](Cc2cccc3cccnc23)C1 257200455 ADKJERGWZICWQK-HXUWFJFHSA-N 471.561 3.752 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260815542 WCNFCCYTQUFPJJ-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1 408584914 WMXDGOKEFSLOCI-UHFFFAOYSA-N 474.579 3.754 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408657640 ISAADNTYLDHGQX-HMXCVIKNSA-N 460.530 3.942 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408659328 KTMGULWTVQTDIG-QIJUGHKUSA-N 460.530 3.942 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1 408662793 PMBCTVWRHMNGNE-OYRHEFFESA-N 450.491 3.560 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCC(C)CC1 408705430 FPWUAHCVXSSMPG-RMKNXTFCSA-N 497.661 3.587 0 40 JHAB CCOc1c(I)cc(/C=C2\SC(=O)N(CCCOC)C2=O)cc1OC 409234990 AHANMJOYCGKSDU-UVTDQMKNSA-N 477.320 3.771 0 40 JHAB O=C(COc1ccc(F)cc1)N1CCC[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643560508 ULRGODXKIVJWBX-AREMUKBSSA-N 454.542 3.735 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCN(C)C)ccc21 643570544 DSYANNKKLRNRJP-UHFFFAOYSA-N 465.642 3.692 0 40 JHAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 874628 HVKQFRYATLJLNJ-UHFFFAOYSA-N 468.598 3.815 0 40 JHAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc(OC)c1OC 2152212 JNVFYXRBXDQZSE-QFQXNSOFSA-N 489.572 3.821 0 40 JHAB biogenic O=C1OC2(CCCCC2)OC(=O)C1C(c1ccccc1)C1C(=O)OC2(CCCCC2)OC1=O 2302521 JHOUCQKLERPOLY-UHFFFAOYSA-N 456.491 3.523 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 2648015 GGVWRPCIKKOFML-OAQYLSRUSA-N 455.312 3.942 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 8735413 DJENWIIKLNVVQR-MHZLTWQESA-N 472.545 3.728 0 40 JHAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Br)cc3)sc2c1 8904309 VYAODRNBAZDUEV-UHFFFAOYSA-N 450.339 3.972 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1/C=C/c1ccccc1 8915404 HYDHUPXIJHWGHE-RTHKPRHTSA-N 450.585 3.833 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1 9207683 BCUYMSQIBHDLAC-MRXNPFEDSA-N 458.609 3.712 0 40 JHAB COc1ccc(NC(=O)Cn2cc(C(=O)c3cccc(OC)c3)c(=O)c3ccc(C)nc32)cc1 9268169 OQMSQCFJJZDFTE-UHFFFAOYSA-N 457.486 3.592 0 40 JHAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CC3)c12 9423039 WLSQCLQNMTYLNG-UHFFFAOYSA-N 457.452 3.725 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc2cc(C)ccc2[nH]1 9491149 MEOQAKXGXSKUDB-UHFFFAOYSA-N 474.608 3.785 0 40 JHAB O=C(CSc1nnc(-c2cccc(Br)c2)o1)NC[C@@H]1COc2ccccc2O1 9499927 YVXQFNOPPNHACI-CQSZACIVSA-N 462.325 3.547 0 40 JHAB CCCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O 9632018 IFNOROBLNLEFMD-UHFFFAOYSA-N 468.579 3.624 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 9632735 DSEMVIFBAQNTIP-UHFFFAOYSA-N 490.887 3.939 0 40 JHAB O=C(COC(=O)c1ccc(COc2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9703730 QYYXYENHWHHRLP-UHFFFAOYSA-N 494.569 3.846 0 40 JHAB CCOc1cc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc(OCC)c1OCC 9707644 NTBDQOOJJMAGOJ-UHFFFAOYSA-N 475.523 3.589 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 9714252 JFNVTHJSRAXCOU-UHFFFAOYSA-N 462.549 3.614 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccccc1N1CCCC1=O 9748720 FIRPOIIXYUQKEQ-UHFFFAOYSA-N 450.545 3.952 0 40 JHAB Cc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 9782574 QLUBZMVJIQLECC-PXNSSMCTSA-N 482.631 3.606 0 40 JHAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCO4)cc1 9857028 OUQPNHCASQBQDH-UHFFFAOYSA-N 490.537 3.764 0 40 JHAB C[C@H](O)Cn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccc(Br)cc2c1=O 9949020 DWIKYKXYHDFHJD-KBPBESRZSA-N 488.407 3.610 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCC1(c3ccccc3)CCC1)n2CC(C)C 10117114 NQTBLMPNJWVYEG-UHFFFAOYSA-N 479.625 3.513 0 40 JHAB CN(CC(=O)NCc1ccccc1CN1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1 10282051 CQSKEKPWFWVRQM-UHFFFAOYSA-N 465.619 3.763 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)CC2=O)cc1Cl 10445029 RCTBJMOHNQFTJN-KRWDZBQOSA-N 485.968 3.587 0 40 JHAB CCn1c(CN[C@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12532449 RVZXNYLPIPSTCD-LJQANCHMSA-N 482.650 3.807 0 40 JHAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 12552587 HHDPCSCSEOJYEN-CQSZACIVSA-N 486.477 3.539 0 40 JHAB CCOc1ccc([C@H]2CCCN2C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 12599331 DKYXURQJLXOXEI-JOCHJYFZSA-N 457.534 3.804 0 40 JHAB CN1CCN(C(=O)C2CCN(C(=O)c3csc(Nc4ccc(Cl)c(Cl)c4)n3)CC2)CC1 12628431 HQXJXHUFFCZDHT-UHFFFAOYSA-N 482.437 3.820 0 40 JHAB C[C@H]1CCc2c(sc3ncn(CC(=O)N4CCN(c5cccc(Cl)c5)CC4)c(=O)c23)C1 12635555 OVIVGDCBLZYJKX-HNNXBMFYSA-N 456.999 3.585 0 40 JHAB Cc1cc(Br)ccc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 12780106 IXJXHSKZRAOUGP-UHFFFAOYSA-N 499.452 3.818 0 40 JHAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1=S 13071802 DIVXXLHZOSSSTQ-UHFFFAOYSA-N 498.461 3.889 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)cc1Cl 13097907 SZPVTDIVSMSKBK-VIFPVBQESA-N 483.732 3.635 0 40 JHAB NC(=O)C1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 13148025 KYUMWFLAKFJSJR-UHFFFAOYSA-N 451.957 3.591 0 40 JHAB CCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1 13505539 VDRKTHSDTSWDFO-JOCHJYFZSA-N 450.587 3.596 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1 13507088 RATAZOWNKPUNQO-VWLOTQADSA-N 493.535 3.990 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCCN2CCCCC2)cc1 13669150 MALCNHAQHLMTPC-UHFFFAOYSA-N 464.031 3.912 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13679183 LFQYJYBSTOMWLT-QHCPKHFHSA-N 480.542 3.518 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13681357 MLPWNGKPHBHHSR-INIZCTEOSA-N 485.389 3.961 0 40 JHAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCC(C)CC3)n1-c1sc3c(c1-2)[C@H](C)CCC3 13803805 CCPJKFJWOBAZRW-CYBMUJFWSA-N 469.640 3.989 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 13844633 JJSOOCYAQBNPPB-HSZRJFAPSA-N 452.532 3.989 0 40 JHAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 15990247 VGEHIZAWOWIWDW-QPXQOZNCSA-N 456.329 3.733 0 40 JHAB COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4cc(C(F)(F)F)ccc4Cl)C(=O)[C@@H]23)c1 16011920 JKERCTWJTQUDMW-RDJZCZTQSA-N 454.788 3.669 0 40 JHAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)N1c2ccccc2NC(=O)C1(C)C 16731119 GUEWOLLQWFUONO-KUHUBIRLSA-N 479.562 3.572 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1 16973981 CWLBRNROIVRKSG-UHFFFAOYSA-N 458.561 3.916 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OCC)cc1 19818374 RBZCNPFGKNGIMU-FCHUYYIVSA-N 451.523 3.587 0 40 JHAB CCC[C@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC 19856333 UNMKXHPOUHLYSG-HNNXBMFYSA-N 469.401 3.958 0 40 JHAB CCCCNS(=O)(=O)c1cccc(NC(=O)[C@@H](CC)n2nnc(-c3ccc(Cl)cc3)n2)c1 21703986 IJAZPDYDZZZOAM-LJQANCHMSA-N 476.990 3.662 0 40 JHAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(C)Cc1nc2ccccc2s1 22075498 PLMHHBJPRKWSCM-INIZCTEOSA-N 483.565 3.878 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCN(Cc4cccs4)CC3)C2=O)cc1C 22792765 CHHPESZNEZLRLX-MHZLTWQESA-N 474.630 3.936 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2cn3cc(Cl)ccc3n2)cc1 22879217 UVOQFADKERGYNC-UHFFFAOYSA-N 470.938 3.727 0 40 JHAB CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1 22909179 ZYOBLIGUAKBQMY-UHFFFAOYSA-N 484.666 3.528 0 40 JHAB O=C(CSc1nnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)s1)Nc1ccccc1 23141652 KPJDAYQRIXCIKG-UHFFFAOYSA-N 475.546 3.510 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(SCc2nnc(-c3ccc(Br)o3)o2)nc1 29991893 LLPCGALNAYPKJQ-UHFFFAOYSA-N 473.374 3.810 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)cc1 31767329 NWJWFYLIAIOJGW-VWLOTQADSA-N 457.490 3.641 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 32857770 ICEHDOVRXNZOIQ-HHHXNRCGSA-N 485.544 3.698 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1 38753915 UUJQOZYSXOJZHV-MRXNPFEDSA-N 465.413 3.868 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cc(Cl)c(N)c(Cl)c1 40019965 FRZJUBYJFGBEOX-IBGZPJMESA-N 488.393 3.679 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c1 44872195 UENUGTPAWPMCCB-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@@H](c1ccccc1)N1CCCC1 65614869 WFCJQSSUIYJBTL-VXKWHMMOSA-N 455.986 3.907 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67237556 FJSMNSBOOQITSW-UHFFFAOYSA-N 465.510 3.851 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67689741 PQFZNAICFVPKBV-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccccc1Cl 101122956 JCNKXIRUUSCPLN-RQXXJAGISA-N 486.753 3.534 0 40 JHAB Cc1cc2ncc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)cc3)c(C)n2n1 104888020 WYXSHSVQKAQAMF-DBSRCYSRSA-N 467.595 3.701 0 40 JHAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 138996891 VILYTJYXVKCDDG-UHFFFAOYSA-N 477.311 3.526 0 40 JHAB Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218656360 KZUVDLYIOIXBSS-JQVVWYNYSA-N 450.988 3.810 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222478318 HNDHGFRFLFVOAP-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1C 222996490 WAAQCMJOMCOOEZ-VWLOTQADSA-N 480.586 3.709 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCCC1 223607288 UREOAUMHHKSHOY-UHFFFAOYSA-N 493.010 3.826 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1nnc(SC(C)C)s1 223621980 XRJAFHAAGJAGFN-UHFFFAOYSA-N 470.642 3.864 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1 223881944 REWXSXLGSDEKPG-OAHLLOKOSA-N 498.336 3.753 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224123975 QDBWNSMQDVLUSO-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB Cc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 224432546 LLCBZHYGFLIECZ-KUHUBIRLSA-N 452.523 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21 224642787 MAAFHVPLNYACFJ-HXUWFJFHSA-N 460.596 3.605 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 224808542 KHLYSUYDCIAIMO-UHFFFAOYSA-N 456.967 3.783 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)cc1 224993552 OYYWKQWZDDAJGQ-UHFFFAOYSA-N 481.574 3.609 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 225025432 HXSFBQLEHVTHLK-SFTDATJTSA-N 487.666 3.655 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225740297 ZZXXQGMDPDHRAY-UHFFFAOYSA-N 454.573 3.641 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c3)CC2=O)c1 226402637 DLUITBVSGBNKDB-CIBKWALQSA-N 458.514 3.655 0 40 JHAB C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)cc2OCC(=O)O)C1 257234658 GUNXHUPZXLPKDA-MIZPHKNDSA-N 465.905 3.793 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)cc1C(C)C 260917385 DCYFDQGKQNEZLC-UZUQRXQVSA-N 460.596 3.840 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccccc1 408541582 CCRCNKZYBMBBBC-UHFFFAOYSA-N 450.568 3.852 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1 408542425 ISPURXBLPIMKSP-UHFFFAOYSA-N 485.997 3.686 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)cc1Cl 408585206 XQSCTXGJAMWTQS-KRWDZBQOSA-N 465.015 3.887 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1Cl 408644227 SCIAXXYSYVKMOR-LTSYSURUSA-N 490.943 3.918 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408654866 GXZJXCMMSJXFHK-LQOLNCQKSA-N 467.349 3.531 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408668015 QSLLSSOVDLALRJ-YSWUJHBYSA-N 490.943 3.918 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2)cc1 408921943 LZFLGQOSTIRAFS-UHFFFAOYSA-N 471.604 3.584 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 409060120 SXJXHDKBFKZOLL-IZZNHLLZSA-O 471.581 3.558 0 40 JHAB COc1ccc(C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409166074 CSKUSRNRXKELKL-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OC(F)F)c(OC)c2)C1=O 409354273 BGZMFUUWYWQOGP-YVLHZVERSA-N 464.446 3.980 0 40 JHAB CCCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 409391493 ZWQRONRYCFOSQJ-UHFFFAOYSA-N 453.402 3.946 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCn1cc(C)cn1 585270008 AGHASMHGSAMGIY-UHFFFAOYSA-N 469.557 3.824 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1cccn1 585272854 XSWVYTOVEIIGEK-UHFFFAOYSA-N 465.594 3.993 0 40 JHAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1 2630593 AXDIMKHPEMQOND-UHFFFAOYSA-N 457.939 3.743 0 40 JHAB aggregator CCn1c2ccccc2c2cc(NC(=O)COC(=O)CCNS(=O)(=O)c3cccc(C)c3)ccc21 2640555 RLNOTWMKGCEWGH-UHFFFAOYSA-N 493.585 3.973 0 40 JHAB COC(=O)CSc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)n1-c1ccc(F)cc1 2724071 JCOUDWICSRXHBF-UHFFFAOYSA-N 456.543 3.899 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1C 3275986 RVDWULYAQPFIHE-UHFFFAOYSA-N 496.541 3.671 0 40 JHAB C[C@@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)NCc1ccc2c(c1)OCO2 3358229 JMTREBKGDJYTEH-MRVPVSSYSA-N 491.157 3.864 0 40 JHAB COCCn1c(C)cc(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1C 3361953 CVTUUWCLVQYBLT-UHFFFAOYSA-N 479.964 3.813 0 40 JHAB COc1ccc(-c2nnc(SCc3csc(CC(=O)Nc4ccc(C)cc4)n3)n2N)cc1OC 3445052 GFEKMMXPUCPYHE-UHFFFAOYSA-N 496.618 3.915 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)[C@H]1CCS(=O)(=O)C1 4165770 JDYVIOMWCLFIKE-INIZCTEOSA-N 483.059 3.841 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)sc2c1CCC2 5225262 HITDLQFUZNKDRU-SFHVURJKSA-N 486.590 3.740 0 40 JHAB biogenic CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O 6078259 XENZLCRSBSDIOD-UHFFFAOYSA-N 451.640 3.840 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)c2cccc(N3CCCC3=O)c2)nnc1N1CCOCC1 8727203 GZFNSEGJEOUMKI-UHFFFAOYSA-N 477.590 3.514 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1 8994651 USJZTYKIGRTZHX-UHFFFAOYSA-N 458.562 3.809 0 40 JHAB Cc1cccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)s2)c1 9119368 BYLHVPKCBWRZKD-IBGZPJMESA-N 488.660 3.898 0 40 JHAB Cc1ccc(-c2noc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)C(C)C)n2)cc1 9194096 ZJJFEZOKNVPIAO-UHFFFAOYSA-N 476.986 3.756 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(-n2ccnc2)cc1 9201324 HQESUCFBULBUPQ-LJQANCHMSA-N 460.559 3.842 0 40 JHAB CCCCn1c(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2cc(S(N)(=O)=O)ccc21 9219709 LQMCWAXEFSMCAK-HXUWFJFHSA-N 470.595 3.592 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc4ccccc34)s2)cc1OC 9224685 HXZWNTWLZGNTRK-UHFFFAOYSA-N 498.586 3.782 0 40 JHAB COc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 9227510 GAUKDWSSNYGRFM-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCCn1c(C)cc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)c1C 9284358 RBJWSTRNKMLUDN-UHFFFAOYSA-N 488.635 3.912 0 40 JHAB CCn1c(COc2ccccc2OC)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303780 MYYJMRXNVHQBEG-AWEZNQCLSA-N 456.524 3.734 0 40 JHAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O 9492100 ZLXGIZRRMQJDPG-GOSISDBHSA-N 499.134 3.756 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 9503356 FZENJZBHBCRSBX-QFIPXVFZSA-N 499.321 3.628 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9512523 RVMHJMOBBFWFDO-XMHGGMMESA-N 467.635 3.611 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccccc1 9518042 WGHMYIXKKJBIEG-UHFFFAOYSA-N 464.334 3.642 0 40 JHAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9663220 QLMUPNSIXKGIIE-UHFFFAOYSA-N 451.592 3.512 0 40 JHAB CCN(C(=O)CSc1nc(C)nc2sc(-c3ccccc3)cc12)[C@@H]1CCS(=O)(=O)C1 9663299 QJSMBFCHVJXBOS-MRXNPFEDSA-N 461.634 3.794 0 40 JHAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9684488 KABKQTCZXHJQRH-LBPRGKRZSA-N 475.496 3.798 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3CCCO3)ccc2N2CCCCC2)cc1 9715870 MFPQUENWQGGQEX-NRFANRHFSA-N 459.568 3.604 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1N1CCCC1=O 9788930 GTNLJNBKBDIHOL-UHFFFAOYSA-N 463.559 3.643 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccccc2F)CC1 10012521 UJQYMLGEBINHMJ-UHFFFAOYSA-N 479.577 3.913 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 10059466 JWYNOOSDRDVJOH-CXUHLZMHSA-N 479.714 3.747 0 40 JHAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(I)c2)c1C 10112301 SHIALHUIMBQFMK-UHFFFAOYSA-N 475.304 3.586 0 40 JHAB CSc1ncccc1C(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11464165 DDKRHOYVJGRZDA-CQSZACIVSA-N 498.026 3.816 0 40 JHAB O=C(NCc1ccco1)c1c(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)sc2c1CCC2 11914121 AKEFYKBVFNXWCA-UHFFFAOYSA-N 478.505 3.697 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 12378220 NMWXYEWUPZXJCP-MRXNPFEDSA-N 475.636 3.931 0 40 JHAB Cc1oc2cc(OCC(=O)N[C@@H](C)C(=O)O)ccc2c(=O)c1Oc1ccccc1Br 12389143 WPQFSIAGUNLTNB-NSHDSACASA-N 476.279 3.624 0 40 JHAB O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1c(F)cc(F)cc1Br 12525883 KCOXMLJXKIVSIK-UHFFFAOYSA-N 456.272 3.517 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c1 12560667 YMGFYWXWRIKQEU-MRXNPFEDSA-N 468.531 3.758 0 40 JHAB Cn1c(CCC(=O)NCCC2=CCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12577583 OISFLQAXZMFIML-UHFFFAOYSA-N 458.628 3.687 0 40 JHAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)NCc1ccc2c(c1)OCO2 12679651 ZXHDOVTZSVZEHG-UHFFFAOYSA-N 455.514 3.617 0 40 JHAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc2ccccc2c1 12697972 WAIXCFNJQLTSOG-INIZCTEOSA-N 478.039 3.738 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1c(Cl)cccc1Cl 12787514 ZLFHCMVHIUDOMJ-SOFGYWHQSA-N 471.362 3.675 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13117822 LMKILQKWRCQSKY-UHFFFAOYSA-N 493.611 3.936 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(F)cc2)c1 13503663 OUMJUTYUJWTYID-UHFFFAOYSA-N 476.552 3.636 0 40 JHAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507977 DWMBEEPHEBFVDJ-BVAGGSTKSA-N 495.620 3.770 0 40 JHAB C=C1c2cc3c(cc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCO3 13572509 WFVINCFZGDUBSG-UHFFFAOYSA-N 454.548 3.649 0 40 JHAB O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)NCCC1=CCCCC1 13942285 PXDQUSRWUSBOFP-UHFFFAOYSA-N 475.633 3.944 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 14135372 JOFNJVYUHKALIP-UHFFFAOYSA-N 458.967 3.856 0 40 JHAB COc1ccc(Cc2nn(CC(=O)Nc3ccc(C(C)=O)cc3)c(=S)n2-n2cccc2)cc1 16807191 MOPDYIJNWZLXQM-UHFFFAOYSA-N 461.547 3.968 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1nc2ccccc2s1 17673449 UFPRNTREIIAICF-UHFFFAOYSA-N 454.939 3.960 0 40 JHAB O=C(C[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 19962032 OJZBLUCRMALEKI-HXUWFJFHSA-N 498.495 3.653 0 40 JHAB C[C@H]1Cc2cc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)ccc2N1S(C)(=O)=O 20005090 JMDGFBTULXHGOC-MAUKXSAKSA-N 471.604 3.833 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1Cl 20461718 BZQDDSPOAGXZLR-AWEZNQCLSA-N 468.959 3.709 0 40 JHAB COc1ccc(NC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1OC 20617782 LYDRXGUEUYBDAG-UHFFFAOYSA-N 498.586 3.979 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc(Br)c1OCc1ccccc1 20862497 HNINUKRNAYLVMG-HOTGVXAUSA-N 492.366 3.829 0 40 JHAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc1 21266430 SNQUDQYETMEMJS-LLVKDONJSA-N 453.446 3.685 0 40 JHAB NC(=O)Cc1csc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n1 21496233 LNAKEAPMKCXUPS-UHFFFAOYSA-N 451.939 3.858 0 40 JHAB CCc1cc(C)cc(OC(=O)CSc2nc(-c3ccc(OC)cc3)nc3cc(=O)[nH]n23)c1 21885435 HCHSDGXBPBTUHO-UHFFFAOYSA-N 450.520 3.662 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 22231420 IOHGCWOVEMCIIR-LJQANCHMSA-N 498.601 3.926 0 40 JHAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23909066 WXQOIKIGJRJHPE-UHFFFAOYSA-N 478.618 3.549 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C 32640044 HEUZTROERBFVEF-PZJWPPBQSA-N 457.621 3.579 0 40 JHAB O=C(Cn1c(CN2CCCC2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(F)cc1F 32747331 PUPWWOQAXHAJTP-UHFFFAOYSA-N 458.534 3.850 0 40 JHAB CCOC(=O)C1=C(CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)NC(=O)N[C@H]1C 32908111 XOLQOZJYIQIFJX-ZDUSSCGKSA-N 495.561 3.703 0 40 JHAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCOc2ccc(Cl)cc2)c2ccccc12 39556514 RDDZQSOETRORKF-BKUYFWCQSA-N 483.977 3.947 0 40 JHAB NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)c2ccccc2OCCOc2ccccc2)c1 40157935 VAHKTSANIOKUSU-DEOSSOPVSA-N 459.546 3.846 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 44900088 HEKKFJXMPAEMDZ-UHFFFAOYSA-N 466.588 3.997 0 40 JHAB Cc1cccc(NC(=O)CCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 48302663 QPKJJXYKCZRKAM-UHFFFAOYSA-N 455.380 3.735 0 40 JHAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1 57050670 YQQSUZWCZGBMDU-UHFFFAOYSA-N 489.345 3.617 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)cc1OC)CC(=O)N2c1cccc(Cl)c1 66089754 SYSCAUKPOWHGGE-KRWDZBQOSA-N 488.949 3.954 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(OC)c4)c3N)c(C)o2)cc1OC 67225382 YTYAQXUTGGUHIP-UHFFFAOYSA-N 478.509 3.540 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)N1CCc2ccccc21 67291613 PTQFHWBNXILVTD-UHFFFAOYSA-N 450.539 3.561 0 40 JHAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)[C@@H]3CC(=O)N(CC(C)C)C3)cc2Cl)n1 70005419 IVUDXINRAPLWCU-IAGOWNOFSA-N 459.978 3.796 0 40 JHAB COCCn1ccc2c(NC(=O)Cc3c(C)c4c(OC)cc(OC)cc4oc3=O)cccc21 72324680 OAKPEVAZUNLVHU-UHFFFAOYSA-N 450.491 3.901 0 40 JHAB biogenic O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1ccc(I)cc1 95947617 PSDDFJUWRZSULW-LFIBNONCSA-N 496.301 3.897 0 40 JHAB CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)Nc3ccccc3)O2)no1 96296028 RXYRNAXBWTYDEN-ZKMPZPQNSA-N 464.566 3.579 0 40 JHAB biogenic,in-vitro COC(=O)CCCCCNC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F 96791842 PWBNEESKFPNCLM-LJQANCHMSA-N 467.339 3.702 0 40 JHAB CCOC(=O)C1=C(c2[nH]c(C)c(C(=O)OCC)c2C)NC(=S)N[C@@H]1c1ccc(Cl)cc1 102964204 WCMUICVWWDOSCU-GOSISDBHSA-N 461.971 3.955 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4ccco4)[C@@H]3C2=O)c(OC)c1 107175122 GQTSUOUXSOLLRI-OLKYXYMISA-N 470.481 3.695 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1 108284085 REUKQCHRJZAANG-UHFFFAOYSA-N 471.395 3.722 0 40 JHAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 110522711 POUWGWGAHSEDQM-GQIGUUNPSA-N 488.982 3.856 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21 223007234 KELZXTCAQFWCIF-QFIPXVFZSA-N 486.977 3.664 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 223437101 OMAFSODVPXVGTC-JOCHJYFZSA-N 460.546 3.944 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 223544144 ZGRINAVTWNVXNF-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)sc2c1CCCC2 224021172 UQBRSEMLSGLBDZ-UHFFFAOYSA-N 454.595 3.895 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224285392 QUFAVDOGNYOZPZ-NRFANRHFSA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224529889 LIKUGPXBNXKPCY-QFIPXVFZSA-N 494.057 3.686 0 40 JHAB CCc1cccc(C)c1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224842664 XPTXWSYSBMFJRB-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB CSc1ccccc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224879257 JODVXTPGKINJQK-UHFFFAOYSA-N 457.017 3.803 0 40 JHAB COc1ccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)cc1 224971070 XORHVDZLJXSRGK-LJQANCHMSA-N 484.593 3.957 0 40 JHAB C[C@]1(C(=O)Nc2ccc(OC3CSC3)cc2)CCN(c2ccc(Cl)cc2)S1(=O)=O 225946797 XVXFBUQUFZVYHF-HXUWFJFHSA-N 452.985 3.772 0 40 JHAB COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992029 KERLAFNRZWIXCT-SFHVURJKSA-N 455.628 3.899 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 248133195 LKZBLJXQHFYYFM-NGSHPTGOSA-N 465.509 3.849 0 40 JHAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)CC1 257304195 SKLUBUKGORRSPP-MHZLTWQESA-N 465.569 3.704 0 40 JHAB C[C@@]1(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(F)cc2OCC(=O)O)C1 257338093 YVUBXPAITIVDIQ-MIZPHKNDSA-N 465.905 3.793 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3ccccc32)cc1 260764083 JQINWWCAOIVAAW-XMMPIXPASA-N 480.586 3.789 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)C2)cc1 260836483 PYQYYKYXGRLKQN-GCJKJVERSA-N 456.608 3.852 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260939041 ILQZQUNMSPDJKY-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cccc(OC)c21 408601526 BGHJHHSUQCSDFZ-UHFFFAOYSA-N 463.321 3.805 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)cc2)c2ccccc2)cc1 408628592 ZDGXVHJOUVJVAM-UHFFFAOYSA-N 468.575 3.948 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)C1CCCCC1 408636080 LACMJJQDRLHJHE-UHFFFAOYSA-N 499.677 3.671 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@H]2C1 408639961 HPPAYNBORGGIHZ-AERDPVEMSA-N 464.493 3.710 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)CC1=O 408642367 OGBKEHGTJIMRHY-YMWNQBDRSA-N 470.525 3.519 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)c1 408655908 SEBHKUFVOWKFFD-LYLBAIIYSA-N 466.921 3.786 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408674505 ZWBGFQVRQSIQGU-HMXCVIKNSA-N 488.540 3.808 0 40 JHAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408828367 LWLWROLFVYORKT-DNXIFWLFSA-N 482.867 3.587 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cccc2ccccc12 409144906 HCOSZZWNUIEJMM-UHFFFAOYSA-N 477.542 3.768 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1 409237567 VLWVERGEYNGGIJ-UHFFFAOYSA-N 485.650 3.588 0 40 JHAB CN1CCO[C@@](Cc2ccccc2)(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4[nH]ccc4c2)C3)C1 409412937 MNMLRSKSPZGMSE-PNIUZAESSA-N 458.606 3.819 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)CN3CCCCC3)CCO2)ccc1Cl 585285842 MWHXWIWYRCRUSR-SANMLTNESA-N 492.060 3.513 0 40 JHAB Cc1c(C(=O)Nc2cc(NC(=O)CN3CCCC[C@H]3C)ccc2F)cnn1C1CCOCC1 1542090506 DOGJVPKBXSRWKM-MRXNPFEDSA-N 457.550 3.747 0 40 JHAB COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2ccccc2OCc2ccccn2)c1O 1547208619 VRCGIZACUYLJST-NRFANRHFSA-N 466.534 3.568 0 40 JHAB O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1 538108 GNXXAEZDXSNKMT-UHFFFAOYSA-N 480.572 3.671 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1 870028 KRWUZVWLMZBLHR-UHFFFAOYSA-N 472.950 3.941 0 40 JHAB O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCC[C@@H](c3ccccc3)C2)cc1 1367789 ROSITZLZSXXDAL-JOCHJYFZSA-N 470.616 3.733 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 1401528 IPJAFOHYWFOVAD-OYSWMMLKSA-N 460.917 3.859 0 40 JHAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC)c(OCC)c4)c(=O)n3n2)cc1 2262644 SOCVEXZCLGDZAM-QNGOZBTKSA-N 451.548 3.952 0 40 JHAB O=C(Nc1ncc(C(F)(F)F)cc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1 3229862 ULVCQJTVYGXGDQ-UHFFFAOYSA-N 453.895 3.855 0 40 JHAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc12 3256053 UHFRCRDIGCRHJE-UHFFFAOYSA-N 468.922 3.943 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2ccc(OC)cc2[nH]c1=O 6193242 JNNSSBJCYCLXFQ-UHFFFAOYSA-N 456.612 3.738 0 40 JHAB CCOc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](CC)C(=O)NC2CCCC2)cc1 6821036 GHUNQXJKWRBLPU-OAQYLSRUSA-N 480.569 3.511 0 40 JHAB Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(Br)n2Cc1ccccc1Cl 8809341 IVZDCXJVISUTFU-UHFFFAOYSA-N 473.758 3.604 0 40 JHAB CSc1nn(-c2ccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc2)c(=S)s1 8884484 IZTRLLIZODXAIN-UHFFFAOYSA-N 457.558 3.838 0 40 JHAB CCn1nnnc1SCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1)CCCC2 8938476 OIHWTPZLSNGIJO-UHFFFAOYSA-N 472.596 3.625 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCc3ccccc3C1)n2CC 9126677 QOWYGJWZOCYTNH-UHFFFAOYSA-N 486.663 3.764 0 40 JHAB O=C(NC[C@H]1CCCO1)c1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCC2 9130468 DCDKYOKEHCFUGT-MRXNPFEDSA-N 498.992 3.597 0 40 JHAB CCn1c(CNc2ccccc2N2CCCC2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9200995 IWDFLMVUPFNZSZ-UHFFFAOYSA-N 481.622 3.970 0 40 JHAB C[C@H]1CCN(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c2ccccc2S1 9218207 ZVLXHQQTLAXNGM-LBPRGKRZSA-N 461.638 3.853 0 40 JHAB COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@]12C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc12 9308446 MWTKIYDEVXKAFV-QHCPKHFHSA-N 485.327 3.594 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1ccccc1C(=O)NC1CC1 9465199 FAPGRBFXXKUOND-UHFFFAOYSA-N 476.606 3.881 0 40 JHAB O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9512885 KDOOVBFXVIOGPQ-QGOAFFKASA-N 452.532 3.617 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)cc2)C1 9584505 WLESYIRTAALWHI-GJZGRUSLSA-N 482.961 3.941 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCc2c(C)noc2C)nc2ccccc2c1=O 9584804 HTTPFOODGWVJND-UHFFFAOYSA-N 484.603 3.842 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1C 9664306 KYPSQSVWYOSTLK-IRXDYDNUSA-N 458.580 3.766 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3n[nH]c(=O)c4ccccc34)ccc2C)c(C)c1 9672328 MZGXYUKKPFKCRC-UHFFFAOYSA-N 462.531 3.901 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1nc(-c2ccccc2)no1 9874983 LGYJGYWSMHGOQE-UHFFFAOYSA-N 484.578 3.881 0 40 JHAB O=C(N[C@@H](c1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9875836 CPVQKECBSVDLEK-FQEVSTJZSA-N 478.412 3.616 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 9884679 XKDTUGVBOCTNAQ-MWTRTKDXSA-N 488.587 3.528 0 40 JHAB O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9961431 XJPAQTSTXASIQQ-UHFFFAOYSA-N 461.524 3.758 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc(/C=C/c3ccccn3)c2)c1 9984000 DMEWDRHLEGHVCP-MDZDMXLPSA-N 492.601 3.591 0 40 JHAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 10030501 HTBMWRQCTGZLQU-VWLOTQADSA-N 477.630 3.631 0 40 JHAB O=C(CS(=O)(=O)Cc1ccccc1)N(C[C@H]1CCCO1)c1nc2c(F)cc(F)cc2s1 10620235 NNRIXMKQLPUORB-MRXNPFEDSA-N 466.531 3.702 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C)c3)c2)cc1 10638410 PYAGXUYQNRTHEP-QGZVFWFLSA-N 468.531 3.988 0 40 JHAB COc1ccc(CCNC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1OC 11707914 YXWFQPIEWYRGSA-UHFFFAOYSA-N 473.591 3.927 0 40 JHAB CS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1 12094861 PMLPUQSTYBZWAK-UHFFFAOYSA-N 451.544 3.518 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)CC1=O 12416211 BJHMDYMRJLXXDI-CYBMUJFWSA-N 459.886 3.945 0 40 JHAB Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc1 12481628 ZQGOGQCNXNBPIX-KCWPFWIISA-N 489.620 3.938 0 40 JHAB COc1ccc(-c2cc(C(=O)OCC(=O)NC3CC3)c3c(C)nn(-c4ccccc4)c3n2)cc1 12500124 ZPVOLRCHVSPECX-UHFFFAOYSA-N 456.502 3.840 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 12552113 VLTWEUWJJVAGMD-INIZCTEOSA-N 468.531 3.758 0 40 JHAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1 12678763 YTKOPXZBXFQIQL-VIFPVBQESA-N 476.274 3.534 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)[C@H]1COc2ccccc2C1 12750554 SFBFFYOZVQXWQB-VXIUPONVSA-N 487.375 3.853 0 40 JHAB CCc1ccc(-c2nc(COC(=O)CN(C)S(=O)(=O)c3ccc(C(C)=O)cc3)cs2)cc1 12767927 NEZSXMVFCMNAKL-UHFFFAOYSA-N 472.588 3.939 0 40 JHAB O=S(=O)(Nc1ccc(OC(F)F)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12792040 YQZRJCOJFFJSJT-UHFFFAOYSA-N 466.915 3.527 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1 12901323 GXAFESMWJXMJQQ-MRXNPFEDSA-N 476.558 3.836 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 13030729 NUHCDWBGCBSRRE-VWLOTQADSA-N 462.598 3.891 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl 13074288 GKVXRJGMZISGDT-UHFFFAOYSA-N 475.920 3.572 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c1C 13141888 KYPSQSVWYOSTLK-CALCHBBNSA-N 458.580 3.766 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c(NC(C)=O)sc3c2CCCC3)NC(=O)N[C@@H]1c1ccccc1 13146369 WHGAQADUCHWWEV-OAQYLSRUSA-N 497.573 3.613 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCN(c2ccccc2OC)CC1 13504198 WVQXNUHLQWNEJJ-HSZRJFAPSA-N 480.613 3.756 0 40 JHAB O=C(Nc1ccc(F)c(F)c1F)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106012 OITDZEKLNJKIDS-NSHDSACASA-N 477.302 3.906 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)c1 14237934 WAHLMNSRXJWUDA-HXUWFJFHSA-N 486.012 3.554 0 40 JHAB CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(I)cc2)c1 16687781 RBHJPHFTSHJNJU-UHFFFAOYSA-N 480.302 3.557 0 40 JHAB COc1cc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16751868 MTIGXIYLOVNRAG-GOSISDBHSA-N 487.574 3.905 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1OC 16822424 RXYXVIQWVLPXHX-MRXNPFEDSA-N 471.941 3.772 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)COc2ccc4ccccc4c2)CC3)cc1 17050839 UDCDXDMZKGBBAS-UHFFFAOYSA-N 480.586 3.567 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)cc1 17321941 WMPPGOQLTGTZIW-UHFFFAOYSA-N 450.560 3.784 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCC[C@H](C(F)(F)F)C1 18233166 NSMCFAULWLTYSX-IBGZPJMESA-N 481.540 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1OC 20005363 AUURGSGCZQLIDE-FQEVSTJZSA-N 474.966 3.886 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(OC)c2)cc1C 20008931 QMHLZMZWSSYLGV-NRFANRHFSA-N 484.574 3.549 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)Cc1ccccc1 20015774 TXVNDUQVSAZBHN-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB CN1CCc2c(sc3nc(SCC(=O)Nc4nccs4)n(-c4ccccc4)c(=O)c23)C1 20392293 WAFWWZYBUAXCCJ-UHFFFAOYSA-N 469.617 3.622 0 40 JHAB NC(=O)NCc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1 21475077 NVTBATSBBNCKCJ-UHFFFAOYSA-N 469.501 3.503 0 40 JHAB Cc1ccc(C)c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 21672515 QSBRPNNFYPVMGH-UHFFFAOYSA-N 451.592 3.711 0 40 JHAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccc2cc(OC)ccc2c1 21934287 PMWSLJQSJOOPEE-XDHUDOTRSA-N 479.602 3.960 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 22569042 DYSVRIYDRPIRMY-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nc(CN4CCOCC4)nc4ccccc34)ccc21 23081972 AAIGHUHYKOECJG-QGZVFWFLSA-N 476.602 3.735 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23155005 GTIHEWNJTSRSHD-FGZHOGPDSA-N 494.032 3.520 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 24760433 YXOSIVHDEUKYIL-RUZDIDTESA-N 481.556 3.906 0 40 JHAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 30862714 DVSVWSOPRRTXCK-OAQYLSRUSA-N 454.552 3.999 0 40 JHAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1 32126310 HCMGFHXRWVGFTC-UHFFFAOYSA-N 461.503 3.675 0 40 JHAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)cc1C 32594027 VXPXTVNGUJBDEV-UHFFFAOYSA-N 488.569 3.927 0 40 JHAB O=C(OCc1nnsc1Cl)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 32842838 RBMOYVZDHDJIAK-UHFFFAOYSA-N 485.031 3.713 0 40 JHAB C[C@]1(CCc2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O 32910533 JCBZTKVNPWODEO-XMMPIXPASA-N 457.477 3.511 0 40 JHAB CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc(C)cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12 38992563 BKNQELQNPOSQPY-XOJBGPSCSA-N 458.532 3.790 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 40388648 YWSNOBZTGRVLBX-LOWVWBTDSA-N 497.905 3.989 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)cc1 40399891 KMHXCGPMYJXAFM-ZDUSSCGKSA-N 474.304 3.893 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)ccc1Cl 44846886 OVSOOQXZLICWTM-AWEZNQCLSA-N 468.959 3.709 0 40 JHAB S=C(Cc1ccc(OCOc2ccc(CC(=S)N3CCOCC3)cc2)cc1)N1CCOCC1 51330968 XILFEAFDZGWLOL-UHFFFAOYSA-N 486.659 3.506 0 40 JHAB CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)ncn3n2)cc1 67208835 UAMKNKBNLFNNGS-UHFFFAOYSA-N 452.312 3.522 0 40 JHAB COc1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(C(C)(C)C)no3)cn2)cc1OC 71768608 ITDCKKWPTLPETN-UHFFFAOYSA-N 462.510 3.562 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1 102683052 QUBSPWPBWJOGNT-MTPGRUBUSA-N 477.399 3.994 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)[C@@H]1C[C@H]2CC[C@H]1C2 106520965 TZTVKUQIRGTLQS-YLAKUSLOSA-N 457.644 3.901 0 40 JHAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(F)cc2)cc1 222671798 ABKWTOBAJFDOGH-SFHVURJKSA-N 484.549 3.978 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 223465445 TXZLPNCENBHIQL-IBGZPJMESA-N 454.567 3.733 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 223470188 YIRWLPXGISMQFF-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1ccccc1N(CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O 224269635 RZFIVKPAMZSQSH-UHFFFAOYSA-N 457.596 3.806 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)cc1 224557157 KLVDTNMEPRJNIJ-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224632270 VBJGZWJPPGHVSV-JOCHJYFZSA-N 494.057 3.805 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224783687 DACKFQWPLLGFKA-DEOSSOPVSA-N 457.640 3.760 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225122899 INIOSIFJGLNUBM-FGZHOGPDSA-N 487.666 3.873 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1OC 225288434 RWJSCONWSDCZDY-XZOQPEGZSA-N 465.579 3.797 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2)no1 225593310 YHMGVEVFSPAFRZ-UHFFFAOYSA-N 498.605 3.511 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 225778697 DHAGAVXOJRNVFC-UHFFFAOYSA-N 475.570 3.717 0 40 JHAB CCOC(=O)COc1ccc(NC(=O)[C@]2(C)CCCN(c3c(C)cccc3C)S2(=O)=O)cc1 225951523 ZRHUBGQFTVZHFT-DEOSSOPVSA-N 474.579 3.573 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 226055065 VZYFVOQGZRKLST-UHFFFAOYSA-N 473.378 3.748 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2cccc3[nH]ncc23)CC1 257245274 IOUAUGMKUHYCIL-NRFANRHFSA-N 462.594 3.759 0 40 JHAB O=C1CCC[C@]2(CN(C(=O)c3ccccc3CN3CCCC3)C[C@H]2c2ccc(F)c(F)c2)N1 257247347 IYOUUFYMYVDSRG-HFZDXXHNSA-N 453.533 3.839 0 40 JHAB CN(C)c1cc([C@H]2CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4F)CC3)C2)ccn1 257319188 VRDSMENWGSJEQA-QFIPXVFZSA-N 466.601 3.864 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)c1 260752182 XSDYYZYQWSHFNQ-RDJZCZTQSA-N 466.987 3.635 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)c1 260830714 QRLLNMPSLQUVOU-QFIPXVFZSA-N 483.634 3.508 0 40 JHAB Cc1ccc2c(c1)[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 260841282 LLCBZHYGFLIECZ-IFXJQAMLSA-N 452.523 3.846 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCCCC3)cc2)cc1Cl 408557370 GTWOOOIBYUESGZ-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB COc1cc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c(OC)cc1Cl 408622841 WGWXLUBKEYDGLO-UHFFFAOYSA-N 491.791 3.833 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408647756 XJNRGPVTRVOPLY-ONGXBYRLSA-N 464.905 3.754 0 40 JHAB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 408659283 KLTVCUIVXYAQFU-QVIVCSSQSA-N 499.313 3.592 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1 408666261 XUBDTXKPQVTVLG-UHFFFAOYSA-N 476.327 3.617 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccccc1 409027000 OIEUOCOJKMFQCR-UHFFFAOYSA-N 457.939 3.581 0 40 JHAB CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1 409030893 FPPSTVMRGVJRBI-JFARUEAUSA-N 476.598 3.977 0 40 JHAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409174863 WJVDLSRCGGIHEM-OVCLIPMQSA-N 495.713 3.760 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)N1CCN(c2ccccc2)CC1 409205826 KKFCNUPDJNXTSL-XMHGGMMESA-N 486.391 3.834 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)OC 409251844 QLVQQUMLHQLMEJ-VCHYOVAHSA-N 458.898 3.692 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCN(c3ccccc3OC)C2)cc1 504892776 YCRSTCJJJHLIBI-IBGZPJMESA-N 495.601 3.761 0 40 JHAB CN(C)[C@@H](CNC(=O)C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)c1ccco1 524731510 AHFQGMIEERXPAE-XLIONFOSSA-N 490.512 3.761 0 40 JHAB biogenic CCN(CC)CC(=O)N1CCN(Cc2ccccc2)CCCN(C(C)=O)c2cc(F)c(F)cc2C1 643554457 UBBSZDMSHNDOSP-UHFFFAOYSA-N 486.607 3.894 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCc2cnn(C)c2)Cc2cc(F)c(F)cc21 643581188 CEXOFXOXGZDSQA-UHFFFAOYSA-N 489.611 3.907 0 40 JHAB COC(=O)[C@H]1CN(S(=O)(=O)c2c(Cl)cc(C)cc2Br)Cc2ccccc21 1664802079 FAIWCKOZYJDDEQ-AWEZNQCLSA-N 458.761 3.872 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(NC(=O)c3ccco3)(C(F)(F)F)C(F)(F)F)sc2c1 721310 GEUSYIZEVYQWTG-UHFFFAOYSA-N 487.403 3.956 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCc2ccccc21)OCCO3 913430 HDNFQLLPNFMPJN-RUZDIDTESA-N 484.560 3.943 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941734 OBRVTUUYSPYYBZ-NRFANRHFSA-N 492.915 3.738 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(F)cc1)OCCO3 1222219 GYLZTUAPWDGREY-UHFFFAOYSA-N 494.544 3.872 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccncc1 1376201 SAGQFSDAFLTIHW-SANMLTNESA-N 496.527 3.519 0 40 JHAB COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1OC 3230396 ZSOQJVKTAKMSCA-OAQYLSRUSA-N 470.522 3.597 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n1-c1ccccc1 3355038 HBJOQFHTADULIW-UHFFFAOYSA-N 497.602 3.817 0 40 JHAB CCN(CC)CCn1c(N)c(-c2nc(-c3cccs3)c(C(=O)C(C)(C)C)s2)c(=O)[nH]c1=O 3371705 MLODABLBGWMIMF-UHFFFAOYSA-N 475.640 3.541 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 3443144 OFNPELLMHJTTBM-UHFFFAOYSA-N 488.569 3.579 0 40 JHAB CN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1 3525773 YPBLCNMHDBVDID-UHFFFAOYSA-N 460.458 3.585 0 40 JHAB COc1ccc(C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1OC 3565036 JETYIQYFRUNBAP-UHFFFAOYSA-N 459.454 3.540 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC[C@H](C)C3)cc2c1 6198089 ICJOGPUYDGBDQW-BVZFJXPGSA-N 472.593 3.955 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1 6279959 XHDMURZPIPJPPM-AREMUKBSSA-N 495.587 3.877 0 40 JHAB CCc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1 6821914 GRIRQLDMBAEQIY-UHFFFAOYSA-N 485.654 3.912 0 40 JHAB COC[C@@H](C)n1c(SCC(=O)Nc2ccc(N3CCCC3)cc2)nc2ccccc2c1=O 8707010 PZOYXPKNYHWARB-QGZVFWFLSA-N 452.580 3.935 0 40 JHAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3nc(-c4ccc(C)cc4)cs3)C2)cc1 8715700 VBBRQMVICQPYIN-SFHVURJKSA-N 450.516 3.906 0 40 JHAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)c1 8762545 ZTOJZWKMIQNLBD-UHFFFAOYSA-N 453.546 3.964 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Br)cc1Cl 8915907 UCKIFDVRTWEURQ-NSHDSACASA-N 469.694 3.776 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)C2=O)cc1 8945124 ARAZHSAZLFDIOC-MHZLTWQESA-N 470.529 3.961 0 40 JHAB Cc1ccc2nc(N3CCN(C(=O)[C@H]4CC=CC[C@@H]4C(=O)O)CC3)nc(-c3ccccc3)c2c1 9019601 VKPOPKZBSRFKMQ-SFTDATJTSA-N 456.546 3.921 0 40 JHAB CCOc1cc(C(=O)N2CCN(c3ccccc3OCC)CC2)ccc1OCC(=O)N1CCCCC1 9206357 DXGNAOBSPRCLNM-UHFFFAOYSA-N 495.620 3.838 0 40 JHAB COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 9392299 TVTQHQUOAKODHW-HSZRJFAPSA-N 485.587 3.607 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nnc1-c1ccccc1F 9439613 YPDRZWVQJXHYFS-UHFFFAOYSA-N 491.614 3.721 0 40 JHAB CN(CC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 9507133 RLUIAXVQZIIESN-UHFFFAOYSA-N 499.294 3.815 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)N[C@H]1CCCc2ccccc21 9540527 UUMLZENPRISWKD-DEOSSOPVSA-N 458.514 3.946 0 40 JHAB COc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)ccc1OC(F)F 9588018 ZLMMPTKZGJKTGM-CEPAKYBVSA-N 475.473 3.558 0 40 JHAB C[C@@H](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccccc1 9589243 QGOKAZBSKHMCTI-INIZCTEOSA-N 486.512 3.781 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-n1cccc1 9738553 QANRRYISTIPYTL-UHFFFAOYSA-N 477.546 3.974 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 9781519 XIMVXUWASKYLAT-OAQYLSRUSA-N 462.575 3.850 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(Cl)c1N1CCOCC1 9906334 JXZMSOBNOVCKQW-UHFFFAOYSA-N 492.041 3.923 0 40 JHAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1OC 10041082 YNRUDJKVJRTHJB-VQHVLOKHSA-N 495.605 3.510 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 10111011 LPCNRSMHVLJFQZ-VWLOTQADSA-N 480.586 3.791 0 40 JHAB C[C@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1ncccn1 11431921 SFAUMCCFJAARIE-KXBFYZLASA-N 452.898 3.562 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)cc1F 11475040 TZSWUWUQQBIGAU-UHFFFAOYSA-N 472.897 3.588 0 40 JHAB COc1ccccc1/C=C1/SC(=O)N(CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O 12032217 GOGOQPLVLNFABT-HMMYKYKNSA-N 492.557 3.558 0 40 JHAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H]4C=CS(=O)(=O)C4)c(C)c3cc2c1-c1ccccc1 12323153 YLQGJMYUFUFUQC-QGZVFWFLSA-N 463.511 3.792 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NCCC(C)C)c(C)c1 12479382 PKCBVLPILNPGGJ-SFHVURJKSA-N 473.643 3.665 0 40 JHAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@H]1CC(=O)N(CCc2ccccc2)C1 12549362 UUUFMVMYEMWOQE-KRWDZBQOSA-N 456.568 3.999 0 40 JHAB CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 12747598 ANTFZMWHXCYKGV-UHFFFAOYSA-N 464.488 3.813 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 12767489 HJJOONBXSNBNCP-UHFFFAOYSA-N 466.559 3.700 0 40 JHAB C[C@]1(c2ccco2)NC(=O)N(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O 12861207 RXVYPXAOYQOTQU-JLBVGPMFSA-N 464.562 3.954 0 40 JHAB CN(C[C@H](O)COc1ccc(Br)cc1)S(=O)(=O)c1ccc2ccccc2c1 12867899 UMNHJSJJZHPPCS-SFHVURJKSA-N 450.354 3.663 0 40 JHAB C[C@H](NCc1ccccc1CN1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12903590 HBXPIVRXHIVHMY-NRFANRHFSA-N 484.666 3.574 0 40 JHAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)nnc1-c1ccco1 12976007 OLZIPTNCVOLLEJ-UHFFFAOYSA-N 461.547 3.778 0 40 JHAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028667 LLTKDZJEKXSWMH-AMGIVPHBSA-N 489.620 3.938 0 40 JHAB COc1ccc(-c2nnc([C@H](C)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)o2)cc1 13120325 RBTGTUYFBJXXNI-KRWDZBQOSA-N 492.967 3.828 0 40 JHAB COc1ccc(-c2noc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)cc1OC 13127926 QJWUWMCONAVJJX-UHFFFAOYSA-N 494.577 3.523 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13501213 SMNHLSIXSGXQSP-UNMCSNQZSA-N 494.596 3.708 0 40 JHAB Cc1cccc2cc(CN(CCCO)C3(c4nnnn4C4CCCCC4)CCCC3)c(=O)[nH]c12 13501239 YNEIMGROWMBLCG-UHFFFAOYSA-N 464.614 3.982 0 40 JHAB CC(C)C[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504338 FDBKSYLIJIQCBT-VQTJNVASSA-N 452.525 3.780 0 40 JHAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508663 AMGNMWARQCQDCL-DEOSSOPVSA-N 477.590 3.647 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(C)cc1)S(C)(=O)=O 13686160 MTDHTHOZZXMOCK-QFIPXVFZSA-N 469.563 3.701 0 40 JHAB CCn1cc([C@H]2[C@@H](C(=O)Nc3ccccc3C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2C)cn1 13960874 QJDUAGKOJBWBGG-HQQJGFCBSA-N 488.588 3.837 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1 14369885 MSLTUVRQQDGJKU-UHFFFAOYSA-N 463.559 3.956 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC 15611070 OLBBJLSVGJSCJQ-HKUYNNGSSA-N 478.586 3.901 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831312 ZLXMGXJZUVIFDL-IBGZPJMESA-N 469.559 3.638 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1 15969772 NFNFNIQFJVKXLA-IMBSWCNGSA-N 485.971 3.546 0 40 JHAB biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 15999271 MIZHYXVCKPFOEU-KANGHSEISA-N 460.292 3.564 0 40 JHAB CC1(C)O[C@H]2[C@H](COC(=O)c3ccccc3)OC(C)(C)O[C@@H]2[C@@H](COC(=O)c2ccccc2)O1 17021012 PWKKEYVAXQCXKT-ZDNVTZCJSA-N 470.518 3.741 0 40 JHAB O=C(OCc1cc(=O)n2ccsc2n1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 19166292 QEYFGMSIDJZBEO-UHFFFAOYSA-N 453.545 3.678 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 20006804 MTRBLKJMYIQEHV-UGKGYDQZSA-N 452.576 3.771 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 20021000 FLNGVFAJOZVTQD-QGZVFWFLSA-N 470.547 3.761 0 40 JHAB CC(C)Oc1ccc(CNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 20107437 BETQSEGBARCTRV-UHFFFAOYSA-N 458.624 3.765 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1c(C)cccc1C 20416238 NEMSZDGZCSAEOQ-UHFFFAOYSA-N 491.614 3.751 0 40 JHAB O=C(Nc1cccc(F)c1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20451719 GQLDFEJCGJXBBG-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c(Cl)c1 20456180 CHIGIVUDSIMYKX-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB COc1cccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@H]2CCS(=O)(=O)C2)c1 21786469 KUKGPBUANFHQTC-FQEVSTJZSA-N 454.548 3.797 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1-c1noc(C(C)(C)C)n1 21792604 BYFYLQGEGMTGHA-UHFFFAOYSA-N 474.558 3.693 0 40 JHAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936282 DBRLFTJHNFTQJV-KSSFIOAISA-N 464.547 3.977 0 40 JHAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1 22706963 BODQGOINRBYYSI-YWFITGJYSA-N 470.641 3.970 0 40 JHAB Cc1cccc(CN2CCN([C@H](C)C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 22920516 QDZJQEXRQQDILU-LJQANCHMSA-N 476.543 3.617 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)NC(=O)N[C@H]1CC 23956005 KQGWZLDUIGCBSN-KRWDZBQOSA-N 463.490 3.869 0 40 JHAB Cc1nc(CN2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@H](C)C5)CC2)cs1 24528776 GAAIIYKRQPDKQB-KRWDZBQOSA-N 498.722 3.735 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)ccc1OC 26105744 RPBMOGQKDCSCLJ-UHFFFAOYSA-N 469.943 3.507 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c(OC)c1 26115800 VEKYMLLTJRMETO-UHFFFAOYSA-N 450.582 3.853 0 40 JHAB CCOc1ccc(N[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 28853423 ZKSAISCPLNUMNL-QGZVFWFLSA-N 471.579 3.579 0 40 JHAB CN1CCC2(CC1)C[C@@H](NC(=O)CCC(=O)N1CCC(c3ccccc3)=N1)c1ccccc1O2 32676306 YRKUMTWRNNSGJB-HSZRJFAPSA-N 460.578 3.508 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](CN(C)C)c3ccccc3)cc2)cc1 32772444 VJTNTUAIKSSYRZ-HSZRJFAPSA-N 453.564 3.529 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC(C(=O)N4CCC[C@@H](C)C4)CC3)nc12 32926864 STBNTWLIZKGQQW-GOSISDBHSA-N 482.654 3.518 0 40 JHAB CC[C@H](C)n1c(SCC(=O)NCC(=O)Nc2cc(C)ccc2OC)nc2ccccc2c1=O 32947024 AOFLGBNYLVVYLR-INIZCTEOSA-N 468.579 3.532 0 40 JHAB COc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 32963933 MBMLZWKEEKCIKN-UHFFFAOYSA-N 467.513 3.735 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)NCC1CCCCC1 33499086 PWRFXQUUUPUNMR-IBGZPJMESA-N 484.618 3.675 0 40 JHAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)o1 33773190 NVHLXIPCJIUHCG-ZDLGFXPLSA-N 466.421 3.797 0 40 JHAB CCN(CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 36450928 LKRJXIFETHGZON-QHCPKHFHSA-N 454.530 3.912 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c3cc(-c4ccc(C)c(C)c4)nn3ccn2c1=O 38487213 QFQMJOLIUCNBOA-UHFFFAOYSA-N 476.924 3.728 0 40 JHAB CCOc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3sccc32)n1 48986481 MCLLWUPSOVGGHA-UHFFFAOYSA-N 460.515 3.770 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4Cl)c3N)c(C)o2)cc1OC 49004398 JRAMINSNIKRAAF-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C 57378483 GWKNMXACCGCOED-HSZRJFAPSA-N 482.650 3.641 0 40 JHAB COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1OC 67219519 CXJGCNGDFCZBGJ-UHFFFAOYSA-N 495.513 3.515 0 40 JHAB CCN(CC)c1ccc(NC(=O)Cn2nc3cc(-c4ccc(OC)cc4)nc(C)n3c2=O)c(C)c1 67319403 BICZSCPLIQEABU-UHFFFAOYSA-N 474.565 3.668 0 40 JHAB CCOc1cc(CNC(=O)c2cn(-c3ccc(-c4nc(C5CC5)no4)cn3)cn2)ccc1OC 71768307 PKEURIKRFNVHEQ-UHFFFAOYSA-N 460.494 3.532 0 40 JHAB CCOc1cc(CNC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)ccc1OC 71768421 YFHJIXLSBXLRCA-UHFFFAOYSA-N 476.537 3.952 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccc(OC[C@@H]2CCCO2)cc1 96585712 YXLDLFHXSHNQAJ-GDUPUGJQSA-N 452.532 3.711 0 40 JHAB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(Cc2cccc(C(=O)O)c2)c2ccccc12 107633171 GLULYHCHJCYREK-CIAFOILYSA-N 469.453 3.643 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C)c3)CC2)cc1Cl 222600577 ARDSFBRTPJRAEX-UHFFFAOYSA-N 450.988 3.764 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)c1ccccc1 223488845 BKXYIZVXXCHICW-UHFFFAOYSA-N 466.559 3.748 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCCC1 223608006 AIVRRQYHBOQSQT-UHFFFAOYSA-N 486.619 3.872 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1 223693623 PASAAXNGYFBFCR-UHFFFAOYSA-N 458.511 3.579 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224359552 ZZLQIKPMWFHSTK-UHFFFAOYSA-N 455.407 3.894 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccccc1F 224532327 AFXDAUQUGHJOIM-UHFFFAOYSA-N 461.603 3.674 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224794749 MHXMVBWYAJRWOG-SFHVURJKSA-N 494.057 3.612 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c2ccccc2O1 225081541 VIBHYMUEZMNGBJ-LJQANCHMSA-N 476.595 3.523 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCCCN3CCCC3)ccc2n1Cc1ccccc1Cl 225802633 CARPELJSABNLPO-UHFFFAOYSA-N 466.028 3.529 0 40 JHAB COc1ccc(-c2noc(CNC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)n2)cc1 225824617 YORWEEDDMBIUJT-UHFFFAOYSA-N 451.552 3.858 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5)C4)cc3C)C(=O)[C@H]2C1 408641740 MMKFZUZQFOEXIY-NYVOZVTQSA-N 458.514 3.799 0 40 JHAB COc1ccc(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 408654896 QXTBMIGCOMMGEY-XZKAFTKBSA-N 478.932 3.784 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)ccc1N1C(=O)CCC1=O 408667022 PWSOIQVFVPEWHB-CYBMUJFWSA-N 461.301 3.914 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 409382679 NJQACSGGPKONBA-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1c(OCC(=O)N2CCCCC2)ccc2ccccc12 713061 ZEBDYYNRTYXBBA-QHCPKHFHSA-N 467.591 3.587 0 40 JHAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN(CC)CC)CC(=O)N21 2108834 OCWGURDSNVFPFA-CUBQBAPOSA-N 488.632 3.983 0 40 JHAB biogenic CCOC(=O)c1cccc(NC(=O)Cn2c(C)c(Br)c(=O)c3cc(OC)ccc32)c1 2257718 ODQDLVWMENTGHN-UHFFFAOYSA-N 473.323 3.896 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)c2)C[C@@H](C)O1 2657336 GNRIMVVZRXZFGM-HUUCEWRRSA-N 475.567 3.999 0 40 JHAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3ccccc32)cc1 2693224 NKITYCVPMMWRPZ-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1 2938188 DUZLWIRRTLVHOL-QFIPXVFZSA-N 487.419 3.964 0 40 JHAB CNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1C)c1ccccc1 3557953 GMJUSMXKTAIMOA-FQEVSTJZSA-N 458.547 3.927 0 40 JHAB COC(=O)c1c(C)n(S(=O)(=O)c2cccs2)c2ccc(NS(=O)(=O)c3cccs3)cc12 6142910 QCVSBLPDCQYKDS-UHFFFAOYSA-N 496.613 3.897 0 40 JHAB O=C1CCN1[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 8696004 BHUDWTOLODQWKJ-AWVRMFGXSA-N 459.590 3.648 0 40 JHAB CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1 8728190 MFFOBOQFWJAXJG-HNNXBMFYSA-N 469.567 3.585 0 40 JHAB O=C(NCC(=O)N(C[C@H]1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1)c1ccccc1 8801936 JASQIUKCQZXGMH-HSZRJFAPSA-N 469.626 3.576 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(SCc3ccc(Cl)cc3)n2)cc1 8854491 ACXVOUAGFDYKPB-UHFFFAOYSA-N 482.052 3.638 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)N(C)Cc3ccc4c(c3)OCO4)cc2)cc1 9468235 TYDNBBKMTFWARI-MKMNVTDBSA-N 480.542 3.897 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9476722 WQAZPHGZZYZWFA-UHFFFAOYSA-N 483.575 3.733 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2nc(-c3ccccc3)oc2C)NC(=O)N[C@@H]1c1cccs1 9509203 IYFVDGRRHPPATG-LJQANCHMSA-N 467.503 3.740 0 40 JHAB COc1ccc(C)cc1-n1c(SCC(=O)NC[C@@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O 9518311 HJAVDTFFHRPLSV-INIZCTEOSA-N 478.574 3.571 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1OC 9666358 QUUYJUMVCZAAAE-QGZVFWFLSA-N 467.595 3.930 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 9667935 BOBJRDRESFRXEC-GOSISDBHSA-N 461.493 3.756 0 40 JHAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCOc3ccccc3C)c3ccccc32)cc1OC 9926329 FKHJGLREYFIEBD-MHZLTWQESA-N 461.514 3.898 0 40 JHAB O=C(Nc1ccc(Br)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10507165 NQUROCIQUCNFJP-UHFFFAOYSA-N 469.265 3.761 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692528 VEDTXKPJIWUDCI-UHFFFAOYSA-N 485.433 3.903 0 40 JHAB COc1cc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)cc1Cl 10852990 LYCPJXFXSASXEI-UHFFFAOYSA-N 467.758 3.923 0 40 JHAB O=C(NCC(=O)N(c1cccc(Cl)c1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12486431 JMFFBUOIVXBMTP-ZJSXRUAMSA-N 495.963 3.733 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCC(C(=O)N4CCOCC4)CC3)c3ccccc3n2)cc1 12887201 CHVQGOPCZOSCNH-UHFFFAOYSA-N 459.546 3.621 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)N2CCCCC2)cc1 12974410 JHURBKLUGOTZCY-BJKOFHAPSA-N 499.677 3.899 0 40 JHAB CCCCN(C(=O)CN[C@@H](C)c1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13038717 RHKYDFYETVLYLQ-AWEZNQCLSA-N 484.428 3.566 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 13109702 BPLUXYDUBZRXSJ-JLHYYAGUSA-N 467.997 3.757 0 40 JHAB Cc1cc(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)n1Cc1ccccc1Cl 13164238 HTVSCDJPENKENJ-PMACEKPBSA-N 482.964 3.874 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H](CN4CCOCC4)c4ccccc4)c(=O)c23)cc1 14171505 XRGMUTTVVJMWSK-QHCPKHFHSA-N 488.613 3.623 0 40 JHAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 14369956 OZDIFFTVZFNJOM-LJQANCHMSA-N 466.559 3.839 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1 16737156 YGLPLNOHQCSEAI-STZFKDTASA-N 467.510 3.820 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cc(Cl)c4c(c3)OCCCO4)cc2)C[C@@H](C)O1 17543295 CIMKFYCMURVGBQ-HZPDHXFCSA-N 495.981 3.656 0 40 JHAB CCOc1cccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 20049100 DJYRWIHVBBCEOB-DEOSSOPVSA-N 466.559 3.666 0 40 JHAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)Nc3ccc4c(c3)OCCO4)nc12 21156873 RVJPKJIIKVDMKB-UHFFFAOYSA-N 458.474 3.997 0 40 JHAB CCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C 21848284 HFXOLJQXMPHCLO-UHFFFAOYSA-N 480.512 3.811 0 40 JHAB Cc1cccc(C)c1N1C(=O)C[C@H](N2CCN(Cc3ccc(Br)s3)CC2)C1=O 22916235 GHTKAINVUQHTNE-KRWDZBQOSA-N 462.413 3.577 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc23)N2CCOCC2)cc1Cl 23107682 UBPFTUIEZNTTQK-QFIPXVFZSA-N 467.953 3.630 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1nc(-c2ccc(Cl)s2)cs1 24019001 DMGSAXJARUGJQD-FQEVSTJZSA-N 458.952 3.857 0 40 JHAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@H]3CCCO3)c12 25171144 GDRABPPBKWDBOC-QGZVFWFLSA-N 498.543 3.595 0 40 JHAB O=C(NCCSCc1ccco1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113699 VFPNKHWSUNGHBV-NRFANRHFSA-N 493.006 3.939 0 40 JHAB CSc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1C(=O)N1CCCCC1 26116206 SXAZRUMGYJJELA-UHFFFAOYSA-N 454.639 3.839 0 40 JHAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCOCC2)cc1 28288214 IZXJAMARNXPEAO-LJQANCHMSA-N 471.351 3.667 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 30861181 SNMRDEORFALVGA-LJQANCHMSA-N 468.575 3.918 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 31464372 VGHFIQGFBNTMDM-UHFFFAOYSA-N 485.650 3.890 0 40 JHAB COc1cc(N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)CC2=O)cc(OC)c1OC 32412532 VDXOYQWLLGJVSV-UZLBHIALSA-N 452.551 3.822 0 40 JHAB Cc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1 35681978 URCNIBOIVFOBNE-UHFFFAOYSA-N 469.549 3.831 0 40 JHAB Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cnn(Cc3ccccc3F)c2)c2c(C)nn(C)c2n1 36612167 GWIOKDIKRZCIDF-UHFFFAOYSA-N 472.528 3.930 0 40 JHAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 38771703 MYABEDIMPGKORY-UHFFFAOYSA-N 486.977 3.965 0 40 JHAB CC(C)n1ncc2cc(NC(=O)CCNS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)cnc21 40009839 QIKYAAZFDDXWRU-UHFFFAOYSA-N 489.907 3.992 0 40 JHAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(Cl)c4)CC3)=C2C(=O)OC)cc1 57415268 IUWODZCDLHZRCS-QHCPKHFHSA-N 468.985 3.506 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1 62606795 RHTMEHOTABGDBM-UHFFFAOYSA-N 477.384 3.811 0 40 JHAB Cc1cc2nc(SCC(=O)NCc3ccc(F)cc3Cl)n(Cc3ccco3)c(=O)c2[nH]1 67236557 ZFPJKMNWOMOUIU-UHFFFAOYSA-N 460.918 3.875 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)ccc3OC)c2=O)cc1 67673559 AJUGRGQHPHDGLD-UHFFFAOYSA-N 479.558 3.627 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](c2ccccc2)C1 72314476 VSBKGHAAHNMSKZ-XMMPIXPASA-N 499.614 3.997 0 40 JHAB COc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(=O)[nH]n3)C2)nn1 90614060 OOPFVWZVMRDCIV-GOSISDBHSA-N 482.544 3.758 0 40 JHAB CCn1c(-c2nonc2N)nc2c(Cl)ncc(OC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c21 95936680 CDLGJRGFBNUUSL-LBPRGKRZSA-N 477.953 3.763 0 40 JHAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4ccccc4)cc32)n1 96156425 KTBNPLIXLDMVLF-JOCHJYFZSA-N 466.545 3.976 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)c1ccc2[nH]nnc2c1 96843424 PMQFRROSGAFXJZ-LZYBPNLTSA-N 462.318 3.731 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON([C@H]4SC(=S)N(C)C4(C)C)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 100689533 XOYSPRJATMPPTQ-GHDARCQNSA-N 483.615 3.610 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC)cc1 100820303 GWTNIEQWGIMAPB-FCQUAONHSA-N 461.609 3.893 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCOC)cc1 100873187 OYKIWQYVBRUQIR-VHXPQNKSSA-N 491.635 3.520 0 40 JHAB COc1cc(C(=O)Nn2c(COc3ccccc3C)nc3ccccc3c2=O)cc(OC)c1OC 100981916 KXYHHVGCSZLZNY-UHFFFAOYSA-N 475.501 3.694 0 40 JHAB O=C(COc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1)N1CCOCC1 106740222 SOWJJPKHBJHXGX-NDENLUEZSA-N 490.940 3.953 0 40 JHAB CN(C)C(=O)[C@@H]1[C@H]2NC(=S)N(Cc3ccc4c(c3)OCO4)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 106811906 WSAAYRFCILREAR-SPEDKVCISA-N 494.400 3.967 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)c1 108189174 NJSWMITULWDJCO-MRXNPFEDSA-N 481.578 3.522 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(Cl)cc1 111881365 JVIPACQGNMQXDM-LBPRGKRZSA-N 451.704 3.637 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cc(Cl)cc(Cl)c2)C1 139073171 QLTBTUKAECGXRT-JRPNMDOOSA-N 464.353 3.624 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 222840505 QJYJHMDKTFQUEB-JOCHJYFZSA-N 456.583 3.977 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 222881677 ZARBKOMSRNSXSK-XMMPIXPASA-N 474.557 3.743 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223666841 TZMUSMROHCBAKK-HXUWFJFHSA-N 487.666 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)COc1ccc(C)cc1 223680878 XZETWXSHYBZCSG-FQEVSTJZSA-N 474.623 3.695 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223798020 BWDNUPWABWTYDO-HXUWFJFHSA-N 450.988 3.812 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)cc2)cc1 224852806 SVDUGVMNCIEDNC-UHFFFAOYSA-N 496.585 3.673 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(F)cc1)S(C)(=O)=O 225158734 HXTLXAYGUKSEPI-KRWDZBQOSA-N 465.572 3.966 0 40 JHAB CCOc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225552679 NAZOCFXLVDSGRN-IBGZPJMESA-N 465.015 3.888 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC3(CC2)C[C@H](Oc2ccccc2)CO3)c1 257203384 APUCCBXAIIHILX-DEOSSOPVSA-N 464.562 3.531 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3[nH]ncc3c2)CC1 257211499 BZBQFRXKYZHOMU-NRFANRHFSA-N 462.594 3.759 0 40 JHAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)[C@@H]2COCCN2C2CCCC2)CC1 257229144 FWVJGVVSQIJRSI-NRFANRHFSA-N 466.582 3.627 0 40 JHAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 408619058 LMVKRXFSZCQBPI-KRWDZBQOSA-N 465.531 3.619 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408645069 UHKRZKQXYIUDCK-SUSMOJJHSA-N 472.541 3.743 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)c1 408657508 UJWFSDINIKTEPW-UYAOXDASSA-N 466.921 3.930 0 40 JHAB COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 408703216 PUXLYMFRNUUTTD-UHFFFAOYSA-N 450.944 3.800 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1cccs1 408839798 CJUPWFYELPYRCX-SQWSFHKJSA-N 489.018 3.912 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408857905 NMRPMDFLWXXBIR-FCKOQQNDSA-N 476.598 3.894 0 40 JHAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc21 409131241 MQDYLGHRXKDWFD-UCQKPKSFSA-N 491.569 3.713 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)c1 409170370 UPOQPTCKBHMSBW-NRFANRHFSA-N 495.605 3.768 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NCCC(C)C)c1ccccc1 409312244 FCFKSZCBWNUOIU-UHFFFAOYSA-N 469.401 3.815 0 40 JHAB Cc1ccc(S(=O)(=O)NC(C)(C)C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc1 627666 KEPYJFRHLZKHEW-UHFFFAOYSA-N 475.950 3.906 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4 1293519 SFPBNFSGHRVIKT-OAHLLOKOSA-N 481.647 3.751 0 40 JHAB COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1 1330777 VVMPLFOVCSRJQQ-UHFFFAOYSA-N 477.830 3.902 0 40 JHAB COc1ccc(-c2nsc3c(N4CCN(C(=O)c5cc(OC)cc(OC)c5)CC4)ncnc23)cc1 1370805 MIEVRLPEYGRVLE-UHFFFAOYSA-N 491.573 3.742 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)cc1 1924411 DPFPRPRCMIHQAA-UHFFFAOYSA-N 483.619 3.952 0 40 JHAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12 2102606 BJTZZEBZJSIVGA-NRFANRHFSA-N 458.470 3.992 0 40 JHAB biogenic Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1 2377057 PABRUQSGNFNZMJ-UHFFFAOYSA-N 473.363 3.693 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1 2657074 BFKMINYJNHPSDU-IBGZPJMESA-N 477.586 3.915 0 40 JHAB O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 3355060 RQLFUMKUTZORHW-UHFFFAOYSA-N 453.895 3.855 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12 4058042 OMVWVHMTFPMFFD-UHFFFAOYSA-N 495.576 3.916 0 40 JHAB COc1ccccc1CNC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 8735300 BNKZMAPAVMAPLF-UHFFFAOYSA-N 495.630 3.749 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(C)nn(-c3cccc(Cl)c3)c2s1 8746035 YLMCIVOLICKVDP-UHFFFAOYSA-N 456.959 3.768 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)NCCc3ccc(O)cc3)c3c4c(c(=O)oc23)CCC4)O1 8765211 NGHPPIMGAGTZDD-UHFFFAOYSA-N 463.530 3.829 0 40 JHAB biogenic Cc1ccccc1NC(=O)C1(N(C(=O)Cn2nnnc2N)c2cccc(Cl)c2)CCCCC1 8867248 BUWOXHWSOWMYDT-UHFFFAOYSA-N 467.961 3.592 0 40 JHAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1 9120802 OYKCNPDBSWXOCS-UHFFFAOYSA-N 451.596 3.708 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1F 9126095 HOXHBKZONXZYOE-UHFFFAOYSA-N 450.394 3.886 0 40 JHAB COc1cc(CNC(=O)c2cccc(NS(=O)(=O)c3cc(F)ccc3C)c2)cc(OC)c1OC 9223764 KRROZUJKBOVFLP-UHFFFAOYSA-N 488.537 3.891 0 40 JHAB Cc1cc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)c(C)n1Cc1ccco1 9245155 HUAFYDFPLMZXRR-UHFFFAOYSA-N 467.551 3.673 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 9327793 BLZJNPZBRDWBQN-UHFFFAOYSA-N 467.551 3.525 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1C(=O)N1CCCC1 9356536 DYDCDFKCQIAPAB-UHFFFAOYSA-N 485.606 3.748 0 40 JHAB O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1 9463288 NBPDKGDPBBCPJF-GOSISDBHSA-N 495.001 3.596 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9495063 FJPDWBOSIOUKLY-UHFFFAOYSA-N 499.614 3.549 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1C 9532967 WQLFORWAPSWZFG-AFJIDDCJSA-N 499.567 3.747 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2C(F)(F)F)CC3)ccc1F 9569149 HMEDJMITBFEZOI-UHFFFAOYSA-N 486.487 3.806 0 40 JHAB Cc1ccc(C(C)C)c(OCc2n[nH]c(=S)n2NC(=O)Cn2nc(-c3ccccc3)oc2=O)c1 9646816 DYYQLULPVICBOR-UHFFFAOYSA-N 480.550 3.539 0 40 JHAB O=C([C@@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1)N1CCCCC1 9646832 YOWAGJZAVFYACK-SANMLTNESA-N 481.556 3.900 0 40 JHAB CCOC(=O)Cc1csc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1 9701882 BUIUWHCWFJZMAN-UHFFFAOYSA-N 489.541 3.835 0 40 JHAB Cc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 9703930 IGMBLYJXFAEVFE-UHFFFAOYSA-N 484.643 3.963 0 40 JHAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(F)cc1 9856841 MCHRCYUDQULRAP-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9870815 JATXXTQDANXQJM-SFHVURJKSA-N 478.998 3.817 0 40 JHAB CCCNC(=O)[C@@H]1CN(Cc2csc(CC(=O)Nc3ccc(C)cc3)n2)c2ccccc2O1 9908962 MCHCJKKGBGHQNB-QFIPXVFZSA-N 464.591 3.927 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)Nc1ccccc1N1CCCC1 9909659 RBMCZPPTZGYRCS-UHFFFAOYSA-N 460.625 3.587 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2cccnc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 10130021 OYYQHBUOBIUORY-UHFFFAOYSA-N 476.558 3.532 0 40 JHAB COc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)c(OC)c1 10298252 ZGDCWTPTAWKBQP-GOSISDBHSA-N 472.292 3.854 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 10304287 DUHGWGFPFAXCEZ-HNNXBMFYSA-N 450.564 3.713 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCc1nc(N)c2ccccc2n1 11220480 KDWCYEJVKHWHKO-UHFFFAOYSA-N 466.494 3.817 0 40 JHAB O=C(Cn1c(=O)n2nc(-c3ccco3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1 12389487 LADIGOQMQVXYTC-UHFFFAOYSA-N 459.531 3.561 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1C 12486090 OQUINHFMTQBJEG-ZEQKJWHPSA-N 489.572 3.696 0 40 JHAB O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12)c1ccco1 12604545 QJKYUKPRMPTVDV-ZCAIMPEWSA-N 468.513 3.780 0 40 JHAB biogenic,in-vitro C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 12750573 COPPMXIHTGQGGM-QGZVFWFLSA-N 482.675 3.871 0 40 JHAB COc1cc(Br)c(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 12768541 RHNHIGZPPHLLNY-UHFFFAOYSA-N 497.411 3.822 0 40 JHAB O=C([C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 12925593 XMFXKVYIZJPYNE-LJQANCHMSA-N 495.601 3.548 0 40 JHAB CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 13085066 WPILMNNGHOXICJ-DEOSSOPVSA-N 470.013 3.932 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1F 13114904 MIFVCDDBLBVGCM-UHFFFAOYSA-N 454.951 3.935 0 40 JHAB CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501027 QYDDPPVAOYPDCE-DEOSSOPVSA-N 478.572 3.736 0 40 JHAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1 13501863 PRDCZLPETBGYBC-UHFFFAOYSA-N 454.955 3.992 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 13670454 GBNJBSMXNUPPJY-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(Br)cc3)CC2)cc1 13672241 QOHGQERQUASWMX-UHFFFAOYSA-N 483.453 3.524 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 13677275 GHGIENFVDJVAQC-OAQYLSRUSA-N 486.933 3.722 0 40 JHAB CC[C@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713154 MCNQBEZDPWVHLY-QGZVFWFLSA-N 472.348 3.783 0 40 JHAB S=c1n(CN2CCN(c3cnccn3)CC2)nc(COc2ccccc2Cl)n1C1CC1 14197208 YPCKRUCJJQJDIJ-UHFFFAOYSA-N 457.991 3.551 0 40 JHAB COC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 14922782 TXQCVRVYKVUEOX-PKTZIBPZSA-N 498.576 3.509 0 40 JHAB C[C@H]1CCc2c(sc3c2c2ncnn2c(=O)n3CC(=O)c2ccc(Br)cc2)C1 15083505 YIKOWQIWYFWTQJ-NSHDSACASA-N 457.353 3.876 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 15127139 NCPZDTXEKJBNPJ-DEOSSOPVSA-N 492.553 3.633 0 40 JHAB O=C(Cc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1 16472462 KXOYZPKXWSNPHP-UHFFFAOYSA-N 496.633 3.750 0 40 JHAB COc1cc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccccc2)cc(OC)c1OC 16943380 PBMZOZSERZYJBS-FQEVSTJZSA-N 461.561 3.719 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 18244837 VXUOUEURLLOXRX-ZQMYSKGWSA-N 476.529 3.723 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1Cl 20005981 JQVJLHUOGZFELF-QFIPXVFZSA-N 472.994 3.863 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1C 20009002 KWFODRQSBCNWSK-QHCPKHFHSA-N 466.559 3.735 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 20015062 PTYHYVXAIBYILW-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB CCCN1C(=O)N(CCC)C(=O)C2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O 20567213 FDZVNLPKYWINNK-XMMPIXPASA-N 474.605 3.531 0 40 JHAB CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)c2C1 20852483 KVCWNLWBQUDLEP-INIZCTEOSA-N 497.617 3.744 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(Br)c2)cc1 22276219 IBHXZDAWBWPNGP-UHFFFAOYSA-N 451.386 3.965 0 40 JHAB CC(=O)N1CCN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851891 BVOLINHUMKTGEJ-QGZVFWFLSA-N 457.943 3.663 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)Cc1cccc(C(F)(F)F)c1 25145011 QASNGHZTGUXLDX-QFIPXVFZSA-N 456.468 3.750 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1C(=O)N1CCOCC1 26117998 DQQFYDCFFPTJNE-UHFFFAOYSA-N 461.392 3.989 0 40 JHAB O=C1C[C@@H](C(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)C2(CCCCC2)O1 27739624 GTGFZPZINRAEAC-NRFANRHFSA-N 479.552 3.993 0 40 JHAB C[C@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)c1ccccc1 28207068 PYDBMMHSUNMKTB-FQEVSTJZSA-N 461.587 3.789 0 40 JHAB COc1ccc(NC(=O)C[C@]23CSc4[nH]c(=O)sc4[C@H]2c2ccccc2OC3=O)cc1 28295104 JESMVVIDMFNJPF-VGSWGCGISA-N 454.529 3.617 0 40 JHAB Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)NCCNC(=O)c3ccccc3)ccc2C)c(C)c1 31021873 ICMMMWUIZMXUGY-UHFFFAOYSA-N 479.602 3.881 0 40 JHAB Cc1nc2c(C(=O)N3CCC[C@H](C)C3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616002 DOZYVRMILCUXHJ-GOEBONIOSA-N 458.609 3.700 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N[C@H]1CCOc2ccccc21 32753375 HYYLNGANUJVCCZ-KRWDZBQOSA-N 455.864 3.869 0 40 JHAB NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4cc5ccccc5o4)n3)ccn2)CC1 35424734 ATLWBPQAMVUBAB-NRFANRHFSA-N 472.549 3.917 0 40 JHAB biogenic,in-vitro COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)NC4CCCCCCC4)N=C3O)CCOCC2)cc1 36584898 KXQCCNMTRHZKEE-HSZRJFAPSA-N 485.625 3.878 0 40 JHAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(OC)cc4)c3)nn12 57316490 BTBNBPGMQCPOKK-FMIVXFBMSA-N 464.576 3.950 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2Br)nc2ccsc2c1=O 57425901 CWSRLDCNCOFSCG-UHFFFAOYSA-N 454.371 3.598 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641195 VZVDCEPJWLFZAF-XMMPIXPASA-N 476.581 3.632 0 40 JHAB O=C(C[C@H](c1cccnc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96114366 FXHJUNNPAAJHAW-LJQANCHMSA-N 472.497 3.647 0 40 JHAB biogenic COc1ccc(N2C(=O)[C@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 102670958 XOYSPRJATMPPTQ-LMVRJCEZSA-N 483.615 3.610 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC(N)=O 106730978 UKCZGVGBBHOMNH-ZDLGFXPLSA-N 491.363 3.948 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 107585608 IKVZTSJEXZAILB-MRXNPFEDSA-N 481.578 3.615 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222659955 RMLOSPLWDYFOJP-LJQANCHMSA-N 491.629 3.704 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223235172 HXGWLQOHPZVNQE-JOCHJYFZSA-N 491.629 3.542 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223507082 OKWICRDGDUVKMF-IBGZPJMESA-N 456.583 3.979 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223688661 KOTXNRPFPPYXPH-QHCPKHFHSA-N 487.666 3.526 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224033644 HYXYTYZFEBSMMF-INIZCTEOSA-N 458.502 3.672 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 224907282 HAIVZROJNRZDJN-JOCHJYFZSA-N 454.567 3.936 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)ccc21 225024778 DFWHCRPUJBYJPG-UHFFFAOYSA-N 471.535 3.573 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225503890 UBKNAWMSKCFSTP-NRFANRHFSA-N 495.645 3.856 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 261031577 XIGWZHRAKWHJCU-LEWJYISDSA-N 487.666 3.655 0 40 JHAB Cc1nc(CN2CC[C@@H](NC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)cs1 306137036 QJQRJCRGMYURLU-HXUWFJFHSA-N 456.593 3.587 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 408586856 CGBSDQXYCDBIMB-UHFFFAOYSA-N 484.530 3.690 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)cc1 408654687 GJVDNDHLOOBAAF-LEOXJPRUSA-N 460.530 3.887 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408659331 KTMGULWTVQTDIG-YUXAGFNASA-N 460.530 3.942 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408661016 NZDMKDURPWRFPQ-LEABRGHYSA-N 494.547 3.677 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408662559 JYAZCNIEXPWBEN-UHFFFAOYSA-N 498.532 3.577 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3OC)c(C)c2)cc1 408675448 ZNLUJQVIUFNATC-UHFFFAOYSA-N 486.546 3.839 0 40 JHAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 408693294 NAFQWYQYYNUPKD-UHFFFAOYSA-N 473.595 3.652 0 40 JHAB COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 409056612 NEZYHXIROKOUOY-GWLUTCJNSA-O 452.893 3.504 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3)C2)cc1 409151260 FUTALYWEGFWSAB-XJUOHMSHSA-N 477.605 3.833 0 40 JHAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(c2cccc(Cl)c2)CC1 409390266 KJKZXKKJMPKLOA-CYBMUJFWSA-N 476.813 3.662 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409390868 LXMNRLPJUJZIIL-AWEZNQCLSA-N 490.840 3.971 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cc(Br)ccc1O 409411158 DOCCPVHWJQZJBN-UHFFFAOYSA-N 491.367 3.935 0 40 JHAB Cc1cc(O[C@H]2CN(Cc3ccc(OCCN4CCCC4=O)cc3)C[C@@H]2O)cc(C(C)C)c1 585267872 KXVDYPOUEHOBHF-UIOOFZCWSA-N 452.595 3.744 0 40 JHAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc(F)c(Cl)c2)CC(=O)N1 643559148 NZPIIPUUUUNLAG-CQSZACIVSA-N 496.366 3.682 0 40 JHAB Cn1cc(CCC(=O)N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cn1 643565080 APJNGNNPFBUORN-UHFFFAOYSA-N 498.967 3.675 0 40 JHAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCn1nc(C)nc1C)CCOCCO2 643573358 BYNMOKLTFFGDMT-UHFFFAOYSA-N 462.594 3.876 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1ccc(-n3ccnc3)cc1)CC2 1549174495 KTRZBPURTFZABZ-AREMUKBSSA-N 485.632 3.943 0 40 JHAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)cc1 891258 FESMXQNHWHILIL-HXUWFJFHSA-N 465.575 3.986 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc(OC)cc3)cc2c1 923464 CWNOSKPEKKZRKZ-UHFFFAOYSA-N 479.558 3.722 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C)C2 954962 KBKDTIBIEPSOKG-CYBMUJFWSA-N 461.536 3.862 0 40 JHAB CCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC 3500635 UKFPNKWORNZRJI-UHFFFAOYSA-N 462.597 3.704 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 8608122 HKDKVDOKYFGHSL-UHFFFAOYSA-N 468.985 3.561 0 40 JHAB COC(CNC(=O)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)OC 8766573 YDOIJNVUGXUCRK-QGZVFWFLSA-N 469.969 3.800 0 40 JHAB Cc1ccc(Cn2c(NCCSc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 8774863 JAXPJAWXDNGVNE-UHFFFAOYSA-N 469.998 3.648 0 40 JHAB Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)c(C)c1 8853677 LTKOLZXFYRTSJL-UHFFFAOYSA-N 458.426 3.753 0 40 JHAB CN(Cc1ccccc1Br)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 8987747 JZJDNGNWGBKQIZ-UHFFFAOYSA-N 466.792 3.826 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)NCc3ccc(N4CCOCC4)nc3)[C@@H]2c2cccs2)cc1 9052876 UUONIFOUNGIJMD-PXDATVDWSA-N 476.602 3.699 0 40 JHAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCc2ccccc2)cc1Cl 9089189 IZGGPSJMHLZNIB-UHFFFAOYSA-N 477.952 3.648 0 40 JHAB O=C(NC(=S)Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)c1ccco1 9138533 ZLTAHJALHJXAPU-UHFFFAOYSA-N 453.904 4.000 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)cc2)C1 9206238 RSTGKPHZDOPYSM-MRXNPFEDSA-N 486.981 3.559 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 9208983 WXJOSUIAZXHWOL-OAQYLSRUSA-N 464.591 3.535 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(C)c(NC(=O)CSc3nnc(C)s3)c2)s1 9225777 QOVCDVSASPRAGT-UHFFFAOYSA-N 466.639 3.776 0 40 JHAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9284955 QNVRVLGGVCYOIP-SFHVURJKSA-N 484.961 3.661 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)CC1=O 9416652 OKJZQGVYVYSOCO-HNNXBMFYSA-N 484.603 3.898 0 40 JHAB OCCCNC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 9445789 SJLSBHXQVOHCQJ-CQSZACIVSA-N 456.178 3.652 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 9493862 NGBGTAYCAGQBQM-CYBMUJFWSA-N 465.428 3.991 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)NC(C)C 9554571 VSLQZUIRHPAJCN-MRXNPFEDSA-N 470.547 3.719 0 40 JHAB CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 9796926 MGGVQLPUIBOMIL-HNNXBMFYSA-N 467.547 3.867 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9866726 POAPSJVOSVQNKM-GKVSMKOHSA-N 462.575 3.860 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 10541959 FQUCPXPNSBWIOU-UHFFFAOYSA-N 478.998 3.564 0 40 JHAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COCc2ccccc2)CC1 12170427 MLKXCQNXTCWSRN-QHCPKHFHSA-N 458.558 3.726 0 40 JHAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1)NC1CCCC1 12480536 VAJLHDJPGGZUDR-UHFFFAOYSA-N 490.461 3.590 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)n2)cc1 12554265 KAUFZKCPBVKRFX-MHZLTWQESA-N 479.544 3.696 0 40 JHAB COc1ccccc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1)c1nccn1C 12601931 HLCLUTXFNPHIOS-YDIMBITNSA-N 496.633 3.615 0 40 JHAB CC(C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 12606732 KQQXLOQFJOUYQZ-UHFFFAOYSA-N 462.572 3.595 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1cc(Br)c(Br)s1 12691567 PIBKGYMMLWCVOP-UHFFFAOYSA-N 480.203 3.966 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 12745315 YQAFTWDMTGPLDV-HUUCEWRRSA-N 452.960 3.707 0 40 JHAB C[C@H]1Oc2ccccc2N(CCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 12769263 AMXRMXGNTWXXLB-CYBMUJFWSA-N 483.874 3.960 0 40 JHAB Cc1ccccc1C(=O)NCC(=O)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O 12862906 YIQVOFATQUQFPA-BOPFTXTBSA-N 492.384 3.884 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1)C(=O)O 12896571 BCONSNMHVHWOBN-MRDSIPGCSA-N 486.565 3.877 0 40 JHAB biogenic COc1cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc(OC)c1OC 12933933 XUPWUTBMRVFQEA-UHFFFAOYSA-N 476.595 3.677 0 40 JHAB O=C(COc1ccc(Br)cc1Br)N[C@@H](CN1CCOCC1)c1ccccc1 12986971 VPVSGVXQPMYTRO-SFHVURJKSA-N 498.215 3.780 0 40 JHAB C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)OCC(=O)N1CCc2ccccc21 13150499 QIXGLEQKCYKPBQ-CQSZACIVSA-N 483.615 3.618 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1 13151197 NGOYRBSCNCGKMD-HSZRJFAPSA-N 490.622 3.592 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500937 KTNWYLGPWSPIOX-QFIPXVFZSA-N 492.580 3.831 0 40 JHAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506850 LXOXPSITGBSEKA-VWLOTQADSA-N 489.528 3.571 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nnc(SCc4ccccc4)n3C)CC2)cc1 13565102 VOHGVGNPZSAITB-UHFFFAOYSA-N 485.635 3.634 0 40 JHAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)N1CCC(Cc2ccccc2)CC1)CCS3 13591814 IVUIXLGQUMIHNB-UHFFFAOYSA-N 488.613 3.947 0 40 JHAB COc1cccc(N2CCN(C(=O)Cc3csc(-c4ccc(OC)c(OC)c4)n3)CC2)c1 13693400 SVORMMQNVUOSLS-UHFFFAOYSA-N 453.564 3.727 0 40 JHAB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(I)c1OCC(=O)O 13914225 WHYXQHMYLXLDEU-QPEQYQDCSA-N 465.243 3.646 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCN(c2ccccc2F)CC1 14070098 HAEXVWMMKAAQIA-FQEVSTJZSA-N 499.587 3.843 0 40 JHAB O=C(NCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106165 ADQDQLNXORMLKC-OAHLLOKOSA-N 471.804 3.820 0 40 JHAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 14139743 XAROAWNLICTKRA-HXUWFJFHSA-N 496.814 3.778 0 40 JHAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cc(C)ccc4C)n3n2)cc1OC 17026521 VGHUTAXNMRZLAC-UHFFFAOYSA-N 472.592 3.613 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)cc1 17135708 PLXGNPJXOHVDAT-UHFFFAOYSA-N 499.531 3.658 0 40 JHAB CC1(C)OC[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1 17201640 PPDKBFYBDKHYLX-YSFYHYPLSA-N 470.518 3.741 0 40 JHAB CCCCCNC(=O)c1cc(-c2cccc(OC)c2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 17269975 NVKDQIYUERGYGJ-SFHVURJKSA-N 470.595 3.695 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccn2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 19214566 DKKIFPJZIAESRV-VWLOTQADSA-N 490.011 3.998 0 40 JHAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 19824702 ZBCWHHUFVASSJR-FQEVSTJZSA-N 494.661 3.697 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 20010103 FODAXHYYTWENPJ-LJQANCHMSA-N 468.575 3.772 0 40 JHAB O=C(CSc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 22704349 LZHJKGLBYDGDBU-RBUKOAKNSA-N 468.531 3.794 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCN(C)C)C[C@@H](c3ccc(F)cc3)N12 22927050 UVVITQYCKGVWEF-IODBPXAYSA-N 464.585 3.803 0 40 JHAB biogenic,in-vitro O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1nc(-c2ccc(Cl)s2)cs1 24018998 DMGSAXJARUGJQD-HXUWFJFHSA-N 458.952 3.857 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 24389905 CIYCQZNGVGLMOX-UHFFFAOYSA-N 455.624 3.777 0 40 JHAB COC[C@H](C)N(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 32915699 WEJYBDLOFSKSKG-LBPRGKRZSA-N 491.359 3.820 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1 35432630 VMYVVHHNOLBETL-UHFFFAOYSA-N 459.999 3.737 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN([C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)C3 36370053 NUYQEQXKQJHZEO-FQEVSTJZSA-N 454.324 3.629 0 40 JHAB biogenic O=C1C[C@H](c2ccccc2)N(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1 40149728 ZOFHKUKVVUACTO-MRXNPFEDSA-N 466.403 3.976 0 40 JHAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1 40266387 CREXYQHQGLNEEU-LOSJGSFVSA-N 467.529 3.884 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccc(F)cc4)CC3)nc2s1 41077569 QJOKSSZOWACZPV-UHFFFAOYSA-N 478.553 3.615 0 40 JHAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2)CC1 57054161 ASCPHXIOORWWEW-HNNXBMFYSA-N 485.382 3.866 0 40 JHAB O=C(Nc1ccc(-c2noc(O)n2)cc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 62595153 VJJVSSKJQHPBTK-UHFFFAOYSA-N 496.467 3.500 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64986082 VUAHEWSKLCINIA-HSZRJFAPSA-N 480.542 3.685 0 40 JHAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1CCc2ccccc2C1 89420200 RLCIQFFPGQFUQO-KRWDZBQOSA-N 491.009 3.645 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3nc(Cl)sc3C(C)C)CC2)c(OC)c1OC 95472291 GPYCIPABVKWFEM-UHFFFAOYSA-N 453.992 3.904 0 40 JHAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(CC)c12 100820370 YLTFAUPXARWZHA-FCQUAONHSA-N 459.593 3.647 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2CC)cc1 101164169 LWSXXXOWNQUHNU-UHFFFAOYSA-N 453.568 3.666 0 40 JHAB O=C(COc1ccc2cc(Br)ccc2c1)Nn1c(S)nc2ccccc2c1=O 102002994 QCMLPGQVAJWGAX-UHFFFAOYSA-N 456.321 3.750 0 40 JHAB COc1ccc(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 102086940 GAPYKQIMVZAMDX-XIYISJGRSA-N 476.960 3.952 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223078665 GOLATIXZUHJPJO-VXKWHMMOSA-N 450.564 3.668 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223668513 SWHLRBWNTGSOLD-NHCUHLMSSA-N 451.504 3.575 0 40 JHAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)s2)cc1 225008666 BQPWRTGYBYWZDD-UHFFFAOYSA-N 488.591 3.649 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225083610 CXUBLLPPKSBLGS-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225108112 SEZIAJVDMNLMJG-RBBKRZOGSA-N 487.666 3.710 0 40 JHAB CCc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 225241714 NNJUTDVIQNAWCE-OAQYLSRUSA-N 480.586 3.709 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225569608 YDANNUCGKHFWDN-QGZVFWFLSA-N 469.969 3.658 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1OCc1cccc(C(=O)O)c1 408552723 UYBUHMOHMQEDSY-DEDYPNTBSA-N 496.541 3.631 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)C1CCCCC1 408637118 XXNYZVBWYMWBLM-UHFFFAOYSA-N 456.608 3.912 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408644321 SMQXNHRQBXTGQV-NHNJNSKLSA-N 476.504 3.794 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)c(C)c1 408674151 YNBOWINPMYZZSR-COPCDDAFSA-N 460.530 3.942 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCOCC1 408693130 IVKRBHHFDYEKFB-UHFFFAOYSA-N 480.586 3.559 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409139966 PJMLZCQDRFTHHU-MRXNPFEDSA-N 481.578 3.615 0 40 JHAB CCOc1ccc2ccccc2c1[C@@H]1c2c(n(C)c(=O)n(C)c2=O)N=C2c3ccccc3C(=O)[C@H]21 409331946 FSXAKKLHPZEEMQ-VXKWHMMOSA-N 465.509 3.715 0 40 JHAB Cc1ccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Cl 409370299 OJJPRXHODNBENW-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB COc1cc(N2C[C@@H](C(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)CC2=O)cc(OC)c1OC 575443240 HBRMHQFDWOYYDD-YWZLYKJASA-N 463.534 3.740 0 40 JHAB COCC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 585282099 HACKWCUZQWROGI-GNMGOMLTSA-N 488.575 3.592 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)cc1OC 896712 IPWIQUKREUSGGZ-UHFFFAOYSA-N 478.574 3.809 0 40 JHAB COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccccc4Cl)C3)n2)cc(OC)c1OC 1364040 JFPLZZYILMPKEE-AWEZNQCLSA-N 493.969 3.984 0 40 JHAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@]4(O)[C@@H]3CC[C@@H]2C1 2242737 ANNNOIZFDGPVNC-AEMARKOMSA-N 474.594 3.717 0 40 JHAB biogenic CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC1 2646066 HSJQRGOUFGIIDE-UHFFFAOYSA-N 495.395 3.528 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(Cl)c(Cl)c1 2652942 MFQNIUNSVGYGMG-UHFFFAOYSA-N 483.329 3.860 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3332998 XRPPRJGWSYMSDS-KRWDZBQOSA-N 464.831 3.942 0 40 JHAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc(-c3ccccc3)cc2c1=O 3447613 GCKOPJMSRBGNSP-UHFFFAOYSA-N 465.556 3.799 0 40 JHAB Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)NC(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 3505108 GWOGZVGITDTBNG-OCCSQVGLSA-N 470.620 3.864 0 40 JHAB CSc1ccccc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O 8748265 AZFMUUQAXWHEOZ-AREMUKBSSA-N 496.633 3.570 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1 8995440 DWGMDXRTPXXBGI-MRXNPFEDSA-N 459.593 3.655 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)c(OC)c1 9198000 HSXMOHREKNHNEV-OAHLLOKOSA-N 452.536 3.945 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 9227710 DPRLAQOBEFENRI-FQEVSTJZSA-N 451.548 3.838 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCCCC2)cc1Br 9238851 RVBAZMWWMWXSOQ-SJORKVTESA-N 466.405 3.519 0 40 JHAB CCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)ccc1OC 9252690 MKOMKZQQVAVEFW-RTWAWAEBSA-N 468.941 3.672 0 40 JHAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cccc(OC)c3)scc12 9381665 POSAGVYEXHCHNP-UHFFFAOYSA-N 479.514 3.893 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)Nc1nccs1 9409751 DHHCXSCCKCOVKY-DKIXSGTJSA-N 458.609 3.661 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nc(-c3ccccc3F)n[nH]2)c(=O)n(-c2ccccc2)n1C 9514661 CYYZEWKIEGUJMW-AWEZNQCLSA-N 452.515 3.528 0 40 JHAB CCN(C(=O)[C@H](C)Sc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@@H]1CCS(=O)(=O)C1 9546979 PVGMAWJGGHATGC-PKOBYXMFSA-N 472.636 3.529 0 40 JHAB O=C(/C=C/c1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 9634946 YSFBQELGAWQQSD-JXMROGBWSA-N 472.494 3.884 0 40 JHAB CCOC(=O)C1=C(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)NC(=O)N[C@@H]1CC 9819172 IXWFYGFRSYDZFM-LLVKDONJSA-N 476.605 3.714 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccc(F)cc2)CC1 9870464 SXRMSMLDRDSRKJ-UHFFFAOYSA-N 479.577 3.535 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N[C@@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9882651 SXBGBUJALJZVBY-JOCHJYFZSA-N 463.607 3.698 0 40 JHAB O=C(c1ccccc1)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 9892241 MUECTCRKVHOMSP-XMMPIXPASA-N 457.505 3.511 0 40 JHAB O=C(Cn1cnc2ccccc2c1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10907995 HFUFKADUAKMWFG-UHFFFAOYSA-N 453.477 3.705 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)n2-c2ccccc2F)cc1 12588787 OGVFYFMJQNPFCJ-CALCHBBNSA-N 486.569 3.722 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccc(F)cc1)c1cccs1 12601051 QZDYKDOOUSHUOS-JOCHJYFZSA-N 474.579 3.736 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 12688722 PRMPCXKXDDWAQF-UHFFFAOYSA-N 495.523 3.637 0 40 JHAB Cc1ccc(CCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12749245 WEAPXMXAJQTVTK-UHFFFAOYSA-N 468.557 3.642 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(Br)cc3)c12 12807530 SDQAZGJLMZIPPG-MRXNPFEDSA-N 489.395 3.992 0 40 JHAB CCCCOc1ccc(C(=O)NCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)cc1 12875977 WREGPFATGCSOLQ-DEOSSOPVSA-N 453.583 3.557 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc1 12892606 XCEVTFICBHZDJX-DQEYMECFSA-N 483.609 3.919 0 40 JHAB biogenic O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(I)cc1 12993377 UZGGEWBZOFZYNO-UHFFFAOYSA-N 452.336 3.952 0 40 JHAB C[C@@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)N(C)c1ccccc1 13039107 BJXXHFJYUZVYPU-QGZVFWFLSA-N 452.532 3.896 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(OC)c1OC 13095767 KBQHRBRZXGDXKG-UHFFFAOYSA-N 476.595 3.549 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)sc2c1CCC2 13137419 RQDIWCOSJSDVRG-NRFANRHFSA-N 486.590 3.658 0 40 JHAB CCCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1 13505408 FOCSIFCRDJCYKU-QHCPKHFHSA-N 486.617 3.606 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1 13508728 GIMPPBRLAFBSDX-DEOSSOPVSA-N 495.942 3.761 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3OC)cc2)c1 15275414 OUHCYKGATBCMJS-KRWDZBQOSA-N 478.501 3.905 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1OC 16188290 KCCDHEPVXQDSMJ-UHFFFAOYSA-N 466.865 3.635 0 40 JHAB NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 16837272 QMHMIZKZAMHGJU-UHFFFAOYSA-N 475.526 3.926 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccccc3)no2)c1=O 16840325 BZAGQESBFHRKMC-UHFFFAOYSA-N 472.501 3.998 0 40 JHAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)cc1 17011708 KNOZDFZOHXAWIN-UHFFFAOYSA-N 489.923 3.858 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898346 WJSSKHIGJVJUSS-UHFFFAOYSA-N 453.029 3.790 0 40 JHAB C[C@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)NCc1ccccc1 21121103 HWIDENJAJDNEQY-HNNXBMFYSA-N 474.485 3.627 0 40 JHAB CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc(=O)oc2c1 21541015 GMQBQDPOWNBIAR-UHFFFAOYSA-N 491.407 3.624 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(OC)cc2)cc1 22247892 RYSUZOQSQNARCX-CLOONOSVSA-N 482.602 3.861 0 40 JHAB O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1)N1CCN(c2ccccn2)CC1 23212067 IMNDRFGOOUTNLX-UHFFFAOYSA-N 492.004 3.744 0 40 JHAB C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(OCC(F)(F)F)cc1 23766489 WIMWBGDEQYQALX-LBPRGKRZSA-N 459.262 3.825 0 40 JHAB CCN(CC)CCCn1c(S[C@@H](C)C(=O)NCCc2ccccc2)nc2ccccc2c1=O 24269737 BMMJNPSPDNHNGA-FQEVSTJZSA-N 466.651 3.968 0 40 JHAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 24612735 HHGAVHHAMKDXIQ-UHFFFAOYSA-N 450.601 3.584 0 40 JHAB CCOc1ccc(N[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 28625834 HTXMNDKMASCXNR-QHCPKHFHSA-N 484.578 3.958 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@@H]1c1ccc(OC)cc1 32721531 IYSWYHKMKVUQRA-URXFXBBRSA-N 483.634 3.821 0 40 JHAB O=C(CSCc1nc(-c2ccco2)no1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 32779159 BQRMYKAOLFSTQX-UHFFFAOYSA-N 476.580 3.766 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1 32787372 WXRGYEGHOQRTDC-UHFFFAOYSA-N 483.634 3.648 0 40 JHAB O=C1N[C@H](c2ccc(F)c(Br)c2)C(=O)N1C[C@H](O)COc1c(Cl)cccc1Cl 32932980 XGRRPHANEPHJOX-ZUZCIYMTSA-N 492.128 3.928 0 40 JHAB CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 36569749 FSYSBSSTDIDPFK-SJKOYZFVSA-N 468.000 3.887 0 40 JHAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)cc1OC 38652976 FCQGMBNVAAOGQG-UHFFFAOYSA-N 450.513 3.982 0 40 JHAB C[C@@H]1CCCN(C(=O)C2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)C1 40089585 VBIOVGCQHUNYTL-HXUWFJFHSA-N 483.634 3.622 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1F 41077452 SAXHTNSAIZRZFJ-UHFFFAOYSA-N 496.543 3.754 0 40 JHAB Cc1cc(Br)ccc1NC(=O)Cn1nc2c(Sc3ccccc3)nccn2c1=O 49008800 TWRUKVPTPZAPJO-UHFFFAOYSA-N 470.352 3.752 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(OC)ccc4OC)c32)c(OC)c1 49543371 GDAODPFHFSAVHW-INIZCTEOSA-N 452.463 3.684 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccccc2)cc1OC 58883676 WWXZFCGYXLLUOF-LJQANCHMSA-N 468.575 3.772 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)n(Cc3cccs3)c(=O)c21 64817552 AUKIWFBDERDTGJ-UHFFFAOYSA-N 499.618 3.779 0 40 JHAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCCCN3CCCC3=O)n2n1 65502090 QDSCJWVTNOUOMG-UHFFFAOYSA-N 468.565 3.603 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)c(Cl)c3)c2=O)cc1C 67218031 WXRCPXLLGXHLRY-UHFFFAOYSA-N 471.941 3.940 0 40 JHAB C[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)c3s2)C1 67226069 SHSYPPRBZCWRHS-LBPRGKRZSA-N 451.474 3.747 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 89638989 ZYLNYNMWRBPQBX-UHFFFAOYSA-N 465.575 3.732 0 40 JHAB O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 91364293 JOAHVPNLVYCSAN-BILGYAHESA-N 464.445 3.989 0 40 JHAB in-vitro COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)N1CCCC1)CC2 95471232 YPHRFPNFAIAVFD-WAIKUNEKSA-N 455.530 3.511 0 40 JHAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(NCCC3=CCCCC3)nc(N3CCCC3)n2)C1 100138094 MKMYGHARUNLULF-NHCUHLMSSA-N 461.614 3.560 0 40 JHAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@@H]2CC[C@@H]1C2 100623410 CDZYOBADMRAMNQ-JXXFODFXSA-N 463.397 3.949 0 40 JHAB COc1cccc([C@H]2C=C(c3ccc(I)cc3)Nc3nnnn32)c1OC(F)F 101353679 BQFCVMYVFUEPKX-CQSZACIVSA-N 497.243 3.944 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1C(=O)N1CCC(C)CC1 224326540 GEKBCDVKNRKUKU-UHFFFAOYSA-N 466.600 3.777 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224823463 OHLIAEDWAJZXMU-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3C)C2)c1 408556106 ZPNDLNBOVLYXJO-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)c3)C(=O)[C@H]12 408663966 PGWDSXXPYFBLGG-IOYVRGJCSA-N 464.905 3.837 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1 408664527 ZURGZFUSWMZRIX-CYBMUJFWSA-N 495.757 3.954 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1 408665055 SOPXLOFUTJBRTB-UHFFFAOYSA-N 490.354 3.925 0 40 JHAB CCN(c1ccc(C(=O)NCCN2CCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701357 WPZPUVQWWCDPTF-UHFFFAOYSA-N 461.653 3.839 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2CC)cc1 409161523 YQPSPBUKYZGBHA-KRWDZBQOSA-N 467.595 3.675 0 40 JHAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409365542 YGKOAMKOTDIZIV-UHFFFAOYSA-N 494.360 3.732 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1C 409375565 MNUVAAHBFWTDID-UHFFFAOYSA-N 468.531 3.893 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)c2ccccc2OCCCN2CCCC2)Cc2ccccc21 643554331 PTNHPUYUBCRDAJ-UHFFFAOYSA-N 492.664 3.882 0 40 JHAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCN1CCCC1=O)C2 643558539 FLEKAYZEYYWQCF-RUZDIDTESA-N 476.017 3.644 0 40 JHAB Cc1c(CCC(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)cnn1C 643559277 AOGXHLRMYAHRBP-SANMLTNESA-N 452.599 3.653 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCCN(C)C)ccc21 643577905 IUQNFJIRWYMSQA-UHFFFAOYSA-N 472.674 3.666 0 40 JHAB NC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 721282 UVANQPFSQRYIJV-UHFFFAOYSA-N 466.407 3.784 0 40 JHAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 1199332 FAXKUGLIPGDIRY-DLBLZJNESA-N 485.565 3.784 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@H](c1ccco1)N(C(=O)c1csnn1)c1ccccc1 1357057 OLPDUYVOXGTERX-NRFANRHFSA-N 462.487 3.564 0 40 JHAB Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1372937 CLGAJZKLTBMMFT-UHFFFAOYSA-N 458.497 3.806 0 40 JHAB Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O 2158129 LDJHQNUGYVSZMZ-KKSFZXQISA-N 462.502 3.779 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)CCC3)C(C)C)c1 2617757 ATKGKASNSDDCTO-QHCPKHFHSA-N 471.623 3.599 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 2652648 WZBQKJDPNFFEPQ-SFHVURJKSA-N 492.623 3.685 0 40 JHAB aggregator CCn1c(SCc2nc3c4cnn(C)c4ncn3n2)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 2802594 HWHCJKOVSOOKMP-LSDHHAIUSA-N 465.974 3.839 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1cc(Cl)ccc1Cl 3273468 LWQDJHXEJMRQSO-UHFFFAOYSA-N 483.329 3.860 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)[C@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c(C)c1 3367276 PTENGQJJFOQVPN-NTKDMRAZSA-N 456.539 3.823 0 40 JHAB COC(=O)c1ccc(OC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3428032 YUTNHVYUJKMEGK-FQEVSTJZSA-N 495.557 3.505 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCc1cccs1)n2CC 6346460 MBUGBMXMEDOQKI-UHFFFAOYSA-N 466.654 3.557 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)cc1 8399623 QBDQCVXYNBDGCQ-INIZCTEOSA-N 453.568 3.744 0 40 JHAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)cc1 8595108 RDMCXRPMPFCQGH-AREMUKBSSA-N 457.555 3.591 0 40 JHAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8621567 DLSBMZBJDMDMJK-MRXNPFEDSA-N 459.468 3.671 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 8825489 OVPIAPQVMKDEIZ-IRXDYDNUSA-N 472.513 3.513 0 40 JHAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4)CC2)c2ccccc23)cc1 9152452 BYGSBFRFGRNJQZ-UHFFFAOYSA-N 484.585 3.745 0 40 JHAB Cc1ccccc1OCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9203384 RLKMBICDHLWPPZ-UHFFFAOYSA-N 468.531 3.975 0 40 JHAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(F)cc1 9329160 VGDSVSUFHHWTSV-LJQANCHMSA-N 461.493 3.513 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 9378761 OYNLYWIFENLOJG-UHFFFAOYSA-N 464.595 3.797 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(F)cc3)C2)c1 9380896 AAQDEESQOKBIAE-JOCHJYFZSA-N 473.551 3.737 0 40 JHAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21)C(C)C 9519913 JKBPTDIVJWAWSW-UHFFFAOYSA-N 481.618 3.650 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(Oc2ccccc2)c1 9579268 YAHLJFVZOLWJNA-HXUWFJFHSA-N 453.564 3.924 0 40 JHAB COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9584176 ACSHUFGCQMCBOC-UHFFFAOYSA-N 460.939 3.775 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nc3ccccc32)cc1 9723512 SAUOULOJXWTHID-UHFFFAOYSA-N 474.590 3.655 0 40 JHAB CCc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9747782 OZZHKSNCMYDRGY-HXUWFJFHSA-N 478.014 3.591 0 40 JHAB COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9794129 QPUGYOXIDBJMLZ-MRXNPFEDSA-N 474.608 3.559 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)cc1 9905546 YKJDTLHVKODMFT-HXUWFJFHSA-N 455.902 3.885 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974238 DNMQJSJSJFYTCK-UHFFFAOYSA-N 480.590 3.912 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 10076800 NTUUVEDFFYQDFB-UHFFFAOYSA-N 450.866 3.935 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 10445523 WUGYELHFQAITHF-AWEZNQCLSA-N 468.959 3.627 0 40 JHAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(F)cc1F 11225421 OPDBUWWFAGMUIR-LLVKDONJSA-N 454.403 3.515 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(C(F)(F)F)c3)n2)cc1 12480528 WBEVYQSTGQRFLR-UHFFFAOYSA-N 486.498 3.759 0 40 JHAB O=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 12534821 VPZHBYQVFNLQGT-UHFFFAOYSA-N 482.584 3.563 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc4c(c3)OCCO4)c2)cc1 12552051 AGDAQFBUWKUOHD-UHFFFAOYSA-N 452.532 3.805 0 40 JHAB O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(Cl)c(C(F)(F)F)c1 12583433 GPEZBRBRWQHDKW-UHFFFAOYSA-N 454.879 3.700 0 40 JHAB O=C(CN1CCC(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1)Nc1ccccc1 12614518 BVPMAHSMTQICIB-UHFFFAOYSA-N 461.562 3.910 0 40 JHAB Cn1ccnc1C(=O)c1cc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc12 12660841 ASHPGQGZIQULBW-UHFFFAOYSA-N 487.585 3.767 0 40 JHAB CN(CCOc1cccc(Cl)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12770258 IEAYOBVDZSKWKY-UHFFFAOYSA-N 457.379 3.929 0 40 JHAB CCn1c(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)nnc1-c1ccccc1OC 12795490 GNGXDXFWKPTKSK-KRWDZBQOSA-N 488.635 3.727 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1cccc(C)c1 12820782 AULFYXQOOGMJQY-CQSZACIVSA-N 458.609 3.953 0 40 JHAB C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1Br 12857153 WREDZRNJGAQPMM-FZKQIMNGSA-N 455.349 3.619 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC[C@H](C(C)C)N2CCOCC2)c1 12999275 CBAJNVGZQJWYLR-XMMPIXPASA-N 466.557 3.774 0 40 JHAB O=S(=O)(NCc1ccc(Cn2cccn2)cc1)c1cc(Br)ccc1Br 13022887 FSLPVZKZKPNFAA-UHFFFAOYSA-N 485.201 3.935 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(CN4C(=O)c5ccccc5C4=O)c3)CC2)cc1 13098919 SMIRBLCHDIORNC-UHFFFAOYSA-N 467.525 3.648 0 40 JHAB COc1cccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 13165058 DHYKTMBRIFUJAD-UHFFFAOYSA-N 474.561 3.713 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499191 DKOVTLZEHQNHPR-DEOSSOPVSA-N 492.580 3.687 0 40 JHAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 13500130 NOEIDMSLEKPTEP-QHCPKHFHSA-N 495.672 3.644 0 40 JHAB COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C(C)C)cc1 13507967 HUMJNFFDDKVANL-RUZDIDTESA-N 483.609 3.798 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1 13508165 IJCIXOKTKLBXFJ-XMMPIXPASA-N 460.534 3.628 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 13671692 UDNWOLRJXMLAMD-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB Cc1ccc(C)c(N([C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 13677475 WVTHZYLFNAXSBZ-LJQANCHMSA-N 464.031 3.769 0 40 JHAB COC[C@H](C)n1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O 14067226 PCGHNWNOZNVOLY-JKSUJKDBSA-N 465.575 3.876 0 40 JHAB CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc1 15589912 RBMAHAAJZLEYTH-UHFFFAOYSA-N 453.568 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1Cl 20005975 SPQAFEVPVWMJNE-NRFANRHFSA-N 458.967 3.555 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cccc(Br)c2)cc1Cl 20015286 OPPVPEQFSOZBPV-ZDUSSCGKSA-N 489.819 3.999 0 40 JHAB COCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20447967 LMVXCTAWVGJFHW-UHFFFAOYSA-N 462.593 3.810 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)n1 20456461 OHCWNVJIDDHAEP-UHFFFAOYSA-N 491.367 3.674 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cc(OC)c(OC)cc2OC)n2c1nc1ccccc12 20675384 QCHKZBPVXSFHHQ-DHIUTWEWSA-N 481.549 3.978 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(F)cc2Cl)nc(N2CCN(c3ccccc3)CC2)n1 21360946 IPEQFUFNBWQBGZ-UHFFFAOYSA-N 455.921 3.922 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697743 QTRNVDGMRFCMLG-RUZDIDTESA-N 469.532 3.699 0 40 JHAB C[C@H](SCC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1nc(N)nc(Nc2ccccc2)n1 22817112 YIRMAPJLTONPDU-AWEZNQCLSA-N 463.567 3.523 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)cc1 23156035 OZARNRJFKDOVJC-UHFFFAOYSA-N 471.623 3.561 0 40 JHAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 23804737 WFBTZTBDADRPSD-QGZVFWFLSA-N 463.409 3.597 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CCCCCNC2=NS(=O)(=O)c3ccccc32)cc1 24639805 RESUXFQLLOAFQF-UHFFFAOYSA-N 471.623 3.778 0 40 JHAB CCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc(C(=O)OCC)c1 25393467 SMSHDESCCPFWPB-UHFFFAOYSA-N 467.396 3.854 0 40 JHAB COCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 28208899 YUUDKOATIITCNQ-UHFFFAOYSA-N 478.592 3.510 0 40 JHAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NC(=O)Nc1ccccc1 29145146 OBKZUCCGFALJPW-GJZGRUSLSA-N 456.547 3.858 0 40 JHAB O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 29285033 GNCGKLWKSNBGMG-UHFFFAOYSA-N 456.848 3.968 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640348 LFZUFRSIIHFVTB-UXHICEINSA-N 478.039 3.979 0 40 JHAB CCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3F)CC1)O[C@@H](C)C2 32850446 XKRRGWYBEYVHLF-HNNXBMFYSA-N 495.544 3.831 0 40 JHAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 33937359 SMKSHAPFFYGIPR-WMTXJRDZSA-N 480.613 3.524 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 33937385 XJZSJSFQRDSSEE-GGAORHGYSA-N 450.587 3.898 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3C(=O)O)[C@H]2C1=O 35851513 NMPBEPIWKKUHAG-ZLNRFVROSA-N 458.470 3.835 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 36308540 VSLZFERWXVVUNH-VWLOTQADSA-N 481.556 3.741 0 40 JHAB O=C(O)c1c([C@@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2ccccc2n1Cc1ccccc1 36360656 SYKKIBDTCQSFKV-DEOSSOPVSA-N 470.529 3.731 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)[C@@H](C)NC(=O)Nc3ccccc3)n2)cc1 39985575 HDOMOMNVXZMPFM-QGZVFWFLSA-N 451.527 3.784 0 40 JHAB CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC([C@H](CC(=O)OCC)c3ccccc3)CC2)c1 40139405 KBWRIUVNXJXCPS-XMMPIXPASA-N 486.634 3.882 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3cccs3)s2)C1=O 49597270 NUWHTGKAKIMWCB-HXUWFJFHSA-N 473.605 3.688 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1F 51357823 LKZMEMJLVJLUEW-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 61999536 JODIFPBJYCLMPJ-REDKUUPNSA-N 490.423 3.975 0 40 JHAB biogenic O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1ccccc1Cl 67197305 FVDRMQOMYKHOQP-UHFFFAOYSA-N 458.703 3.613 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)Nc1nc2ccccc2s1 67219344 OQFDUYPXYGWJJM-UHFFFAOYSA-N 487.476 3.601 0 40 JHAB CCCCn1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nc2cc(C)[nH]c2c1=O 67238538 VFIBUTHOTMFRLD-UHFFFAOYSA-N 460.556 3.590 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1ccc2c(c1)OCCO2 67318100 PBHWNJWUXADTAF-UHFFFAOYSA-N 481.468 3.523 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1Cl 67695075 FMNPFGWBBDHPJC-UHFFFAOYSA-N 478.730 3.982 0 40 JHAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 216401828 AGJOPYDGUNEMQM-QGZVFWFLSA-N 454.552 3.863 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 218343130 HSSKUGVCRGSTQD-RBUKOAKNSA-N 450.940 3.701 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O)c1ccccc1 222538429 WULVVQHDICYINM-LJQANCHMSA-N 465.575 3.578 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223793312 RFUHCCYKXNSGRT-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)cc1 224892299 SOWDAIBWZVSSDN-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(Cl)c(Cl)c1 224897451 NFNVSDZFRHNOFS-UHFFFAOYSA-N 459.395 3.873 0 40 JHAB O=C(c1cn2c3c(cccc3c1=O)CC2)N1CCS/C1=C/c1nc(-c2ccccc2F)no1 225242452 NVGCKEDKSMHJHC-UDWIEESQSA-N 460.490 3.934 0 40 JHAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225757736 WZMFYSWYWSRRHV-NRFANRHFSA-N 483.005 3.888 0 40 JHAB COC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C 239302838 FQGDHIAFDYFGJB-JIMJEQGWSA-N 564.683 3.645 0 40 JHAB biogenic Cn1c(=O)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3ccc(Cl)cc3)o2)c2ccccc21 257275766 NQULNTPMJMCUTP-NRFANRHFSA-N 450.926 3.936 0 40 JHAB Cc1cc(Nc2cc([C@@H]3CN(C(=O)C4(NC(=O)OC(C)(C)C)CCCCC4)CCO3)nc(C)n2)[nH]n1 257280852 OMRAXFJXBHRCIH-IBGZPJMESA-N 499.616 3.688 0 40 JHAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccnc(N3CCOCC3)c2)C1 257300343 RTXYORUYBCODOY-OAQYLSRUSA-N 459.550 3.829 0 40 JHAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408558094 PRQKTKOMQQOGDF-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)OCCO2 408635948 KGZRXINBXYYSDF-UHFFFAOYSA-N 496.585 3.647 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)ccc1Cl 408693268 MBEJGGULBPRLPB-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N[C@H]1c1ccco1 408731279 JITPBLWDNYRYTK-VUZIPCMWSA-N 463.342 3.807 0 40 JHAB O=c1c2ccccc2c(-c2nnc(SC[C@H](O)COCc3ccco3)o2)nn1Cc1ccccc1 508389343 XKKHAHDUXUQWGN-GOSISDBHSA-N 490.541 3.758 0 40 JHAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3ccc4ccc(F)cc43)CCO2)C1=O 643557828 XMKCFQTZKCEQPW-MUUNZHRXSA-N 493.579 3.642 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2cccc(O)c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089498 INRWUPKHULNNAY-QGZVFWFLSA-N 455.463 3.546 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)c1cccc(Cl)c1)C2 1549167853 RVKLAJKFYQJYGD-JOCHJYFZSA-N 465.981 3.805 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 664471 IXROGCYFPKGGQX-HNNXBMFYSA-N 451.976 3.581 0 40 JHAB COc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1OC 817329 QCZLLGFJACFTTI-UHFFFAOYSA-N 468.575 3.699 0 40 JHAB O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1 918554 BBGLUGHYXFWXJS-APWZRJJASA-N 491.445 3.874 0 40 JHAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12 2114992 MYKJUCLXXDOUIN-FQEVSTJZSA-N 462.502 3.726 0 40 JHAB biogenic CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)C1=O 2152600 ZBXCCSUZIPQYMP-RPLLCQBOSA-N 474.605 3.593 0 40 JHAB biogenic CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccc(Br)cc3)N2C1=O 2487235 CYEZIYRAIFMZRL-ZBFHGGJFSA-N 453.358 3.677 0 40 JHAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)s2)cc1 2620614 JRNMYFYTJFXEQC-UHFFFAOYSA-N 463.610 3.571 0 40 JHAB CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccc(Cl)cc1 2640435 QLLJRHDHMWDZLT-UHFFFAOYSA-N 462.000 3.998 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C(F)(F)F)c3)cc2)n1 2655878 OGXTZRSBHOAKPF-UHFFFAOYSA-N 480.468 3.931 0 40 JHAB CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)c2)cc1 3022264 DQTCCSHHPGMCMH-LJQANCHMSA-N 470.522 3.759 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)n2nc3c4c(cccc42)C(=O)c2ccccc2-3)c1 3178949 XCLBHERCYNLTIW-UHFFFAOYSA-N 459.527 3.967 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)Cc2csc(C)n2)sc2c1CC[C@H](C)C2 3301707 WHKVFURVDVMJAI-RYUDHWBXSA-N 450.582 3.927 0 40 JHAB COc1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C(=O)[C@H]32)cc1 4278030 PWMXLEBYRJOHIF-PKTZIBPZSA-N 457.486 3.827 0 40 JHAB biogenic,in-vitro O=C(CSc1nc2nccnc2c(=O)n1CCc1c[nH]c2ccccc12)Nc1ccccc1F 8588238 RGWXOOUKPFSWNH-UHFFFAOYSA-N 474.521 3.780 0 40 JHAB O=C(Nc1c2c(nn1-c1ccccc1)CSC2)c1ccc(S(=O)(=O)N2CCCC2)cc1 8660845 KIOYDMYGFLIHTP-UHFFFAOYSA-N 454.577 3.656 0 40 JHAB O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1cccs1 8687119 KXNAXSSFWQSRDP-URXFXBBRSA-N 483.634 3.676 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1 8831691 QKARYSHKJCVAEY-BJMVGYQFSA-N 472.998 3.544 0 40 JHAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3Cl)n2N)n1 8966141 PNHZNNHPQCBOBP-UHFFFAOYSA-N 453.963 3.678 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 8997236 ZPZPNFJGMOEASD-YCAMKHIRSA-N 453.473 3.854 0 40 JHAB COc1ccc(OC)c(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(OC)c(OC)c2)c1 9043712 LBXVTXNUIZFHOY-YIXXDRMTSA-N 488.496 3.802 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C 9128283 HPCKAQVFPQQFQQ-UHFFFAOYSA-N 494.525 3.752 0 40 JHAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)o2)cc1 9245693 GRTDDLFXSPAGDH-UHFFFAOYSA-N 484.578 3.792 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 9256011 QCYHHESSRRMSHZ-RBUKOAKNSA-N 463.607 3.621 0 40 JHAB Cn1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 9365103 DOMBZXOCNJJFEC-SFHVURJKSA-N 465.604 3.862 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2C)cc1 9403590 KKFFEGSUURWALD-UHFFFAOYSA-N 489.575 3.564 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CCn2c(C)csc2=O)cc1 9467413 FSSMBPCNPOKAPO-QFIPXVFZSA-N 479.558 3.538 0 40 JHAB COCCn1cnc2c1c(=O)n(Cc1cc3ccc(C)cc3nc1Cl)c(=O)n2Cc1ccccc1 9634868 HXHRUPLOQQRIHL-UHFFFAOYSA-N 489.963 3.613 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1)c1ccc(F)c(C(F)(F)F)c1 9740364 CQKCVKKTUBAIQB-GOSISDBHSA-N 477.457 3.931 0 40 JHAB CCOc1ccc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1OC 9849680 JQQCTUKYBVLTGV-UHFFFAOYSA-N 451.611 3.650 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(C)c2C)cc1 9907592 VOCJCSUSPPZXBD-UHFFFAOYSA-N 466.559 3.852 0 40 JHAB COc1cccc2sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12 10187145 LMLNBHQAIYIDIN-SNVBAGLBSA-N 457.986 3.812 0 40 JHAB CCOc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1 10218625 WIZCAAGWTNDSRY-UHFFFAOYSA-N 487.647 3.906 0 40 JHAB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 10277768 JPLMKRIGYVVCPF-UHFFFAOYSA-N 494.057 3.845 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1 10663154 CSYVMPXZINHQLV-UHFFFAOYSA-N 457.910 3.530 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)c1ccc(F)cc1 11292067 AHXLEKCYIHJNJE-INIZCTEOSA-N 463.527 3.827 0 40 JHAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 11858314 IOVMXWIMZHWAOS-UHFFFAOYSA-N 472.544 3.655 0 40 JHAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2ccc(OCc3cn5ccccc5n3)cc2)N1)OCCCO4 12506421 YNNIPDFDZWDMRE-DEOSSOPVSA-N 481.516 3.521 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4O)CC3)c2)cc1 12520993 ZKEDIXVVTVFELU-UHFFFAOYSA-N 481.574 3.554 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc3cc(C)cnc23)c1 12548417 WQOBNFCJOVZZDT-UHFFFAOYSA-N 499.570 3.859 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCCC2)cc1 12550023 GNIQMCDLOFSLKV-HXUWFJFHSA-N 465.616 3.855 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc4c(c3)OCCO4)c2)cc1 12552139 HHNHRULFLRVOTM-UHFFFAOYSA-N 468.531 3.506 0 40 JHAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12600843 ZJIOYVLMSBJFAF-WMQCIHAUSA-N 451.585 3.632 0 40 JHAB COc1ccccc1NC(=O)C(=O)N(c1cccnc1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1F 12641926 IHUNOWDYVHOEQC-JOCHJYFZSA-N 478.524 3.857 0 40 JHAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)C3=CC=CN4CCS(=O)(=O)N=C34)nc12 12684943 BAFAKZPHPICQMU-UHFFFAOYSA-N 464.572 3.636 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1 12692281 KFHOABSGZOEFHR-JLHYYAGUSA-N 466.545 3.700 0 40 JHAB CN(CC(=O)Nc1ccccc1Br)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 12746461 IUCQJQLZXXEEGY-UHFFFAOYSA-N 494.336 3.677 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3csc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1F 12772374 CHSHLDQDORPGLQ-UHFFFAOYSA-N 471.554 3.933 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 12876201 YYEDQSJKBDWOGW-SXOMAYOGSA-N 485.584 3.967 0 40 JHAB CCCC[C@H](NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)NCCC(=O)O 12889032 ZFQYZAPTZBDCHJ-NRFANRHFSA-N 498.576 3.971 0 40 JHAB biogenic C[C@@H]1CN(Cc2csc(NC(=O)c3cccc(I)c3)n2)C[C@@H](C)O1 12924115 PEPUTFZRPGEHNY-VXGBXAGGSA-N 457.337 3.609 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccccc1S(C)(=O)=O)CC2 12987159 OPPXTLZQMNPMQW-XMMPIXPASA-N 486.615 3.755 0 40 JHAB O=C(CN1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1)Nc1ccccc1Cl 12995216 AZKUMYBWBDPKER-JXMROGBWSA-N 462.775 3.899 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCOCC4)nc3c2=O)c(C)c1 13037122 RRTPKJQPOPSMRK-UHFFFAOYSA-N 489.601 3.921 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1 13098006 CRHSPDIGGUBTPP-PCCBWWKXSA-N 469.651 3.873 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nnnn3-c3cc(C)ccc3OC)n2)cc1OC 13112596 KTNYGJLPUOWKJU-UHFFFAOYSA-N 498.590 3.851 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2)Cc2ccccc2)cc1 13855776 PLCNGFCVYPIPTK-UHFFFAOYSA-N 454.548 3.924 0 40 JHAB Cc1cc(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c(C)n1C1CC1 15019769 HSVFQPISICCAPJ-UHFFFAOYSA-N 473.624 3.510 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(C)c(S(=O)(=O)N4CCCCCC4)c1)(C3)C2 15312880 QLQRBZXGXFPQDC-JGSRLKPESA-N 487.666 3.973 0 40 JHAB COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]3C1=O 15905601 XBSGBSZYMURQLQ-VQQMMKBISA-N 460.408 3.519 0 40 JHAB COc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)Nc4cc(OC)ccc4OC)c3=O)n2)cc1 17011479 FNTGRTUMBIDWBS-UHFFFAOYSA-N 490.516 3.847 0 40 JHAB O=C1Nc2ccc(Br)cc2/C1=C1/SC(=O)N(Cc2nc3ccccc3[nH]2)C1=O 17142809 UPMYAPQYQRRIFU-NXVVXOECSA-N 455.293 3.884 0 40 JHAB CCCCCNC(=O)c1cc(-c2cccc(OC)c2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 17269970 NVKDQIYUERGYGJ-GOSISDBHSA-N 470.595 3.695 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1 19818422 QISUNZFHDIXAHF-FGZHOGPDSA-N 451.523 3.587 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1Cl 20016849 SJHLYCSOYCDEHX-NSHDSACASA-N 462.877 3.805 0 40 JHAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 20048211 NYNTXWJAMIKSGN-IBGZPJMESA-N 466.559 3.839 0 40 JHAB COc1ccc(C(=O)N[C@H]2C[C@@H](c3nc(-c4ccc(OC(F)(F)F)cc4)no3)N(C)C2)cc1 20464057 RMSTYLPCGFPYRM-YJBOKZPZSA-N 462.428 3.819 0 40 JHAB biogenic,in-vitro COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3C[C@@H](C)O[C@H](C)C3)cc2O)cc1OC 20623227 DLTWUGFCADKKFT-IAGOWNOFSA-N 453.539 3.955 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(C(F)(F)F)n3N)n(-c3ccccc3)n2)cc1 20817841 BPSSORGTRXGTDG-UHFFFAOYSA-N 473.484 3.903 0 40 JHAB C[C@H](NC(=O)[C@@H](C)Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccc(F)cc1 22358824 PSZNFTLVTVJVFA-DLBZAZTESA-N 454.571 3.959 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431094 FFOVYIMSTBAIRI-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 22530702 UOCACFTWUAADAO-LJQANCHMSA-N 450.626 3.685 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)Cc4csc(-c5ccccc5)n4)CC3)[nH]c(=O)c2c1C 23956843 RYZKFBOFAGJYIP-UHFFFAOYSA-N 479.631 3.612 0 40 JHAB O=S(=O)(c1ccc(NCc2ccc(-c3ccc(Br)cc3)o2)nc1)N1CCOCC1 24601744 WJLAICGEUILHIE-UHFFFAOYSA-N 478.368 3.737 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 25664502 ZYAVOTGJDSQYSZ-FQEVSTJZSA-N 480.996 3.783 0 40 JHAB COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccoc3C)n2C)N2CCCCC2)cc1 25898854 HNAVFVFMYVWHJR-NRFANRHFSA-N 469.611 3.828 0 40 JHAB CCCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OC 26779504 ADVBMKRSYNIMBG-XQNSMLJCSA-N 477.586 3.536 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)c(C)c1 27127073 ZTIUIJOLYVHFRY-IBGZPJMESA-N 476.499 3.788 0 40 JHAB C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2 27694332 WIAJQFCZUCXZKY-AOMKIAJQSA-N 482.533 3.547 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)C[C@@H](C)O5)on3)cc2)C[C@@H](C)O1 27995264 UTJMBYNJAMJBBD-ZACQAIPSSA-N 497.573 3.715 0 40 JHAB CC[C@@]1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccc(OC)cc5OC)cnc4c3cc2CO1 32105014 OWKZDCNIDKNDGY-VWLOTQADSA-N 494.573 3.904 0 40 JHAB C[C@@H](OC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)C(=O)N1CCC(Cc2ccccc2)CC1 32842864 LZSLBHWMOVDWHC-WOJBJXKFSA-N 464.562 3.604 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3N(C)c3ccccc3)CC2)cc1OC 32937157 QTKUTWPCNMDSQR-UHFFFAOYSA-N 495.601 3.618 0 40 JHAB Cc1ccc(NS(=O)(=O)c2n[nH]c(C)c2C(=O)Nc2cccc(OC(F)(F)F)c2)cc1 33279661 RBAFQQCYVKLKRM-UHFFFAOYSA-N 454.430 3.978 0 40 JHAB O=C1NC(=O)[C@@]2(Cc3ccccc3N3CCSC[C@H]32)C(=O)N1c1cc(Cl)ccc1Cl 36056354 WIDQGEBCSGTLEG-UWJYYQICSA-N 462.358 3.741 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 44849506 ZLFGTGRSJWPPJT-UUOWRZLLSA-N 466.559 3.670 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 56945657 NFEUBKGEKUIEBU-OAQYLSRUSA-N 453.514 3.729 0 40 JHAB COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc(I)cc1 59515289 GKXWWFUIEBSXNF-UHFFFAOYSA-N 483.327 3.527 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)N[C@@H]1CCc2ccccc21 67219578 UBBXPKHPZWDJGP-LJQANCHMSA-N 475.526 3.662 0 40 JHAB COc1cccc([C@@H](C)NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)c1 67319591 BMGKANKERXDBRK-QGZVFWFLSA-N 463.563 3.545 0 40 JHAB O=C(Nc1ccccc1N1CCN(CCc2ccncc2)CC1)C1=NN(Cc2ccccc2)C(=O)CC1 71924337 NMZPZNXUNKGBTP-UHFFFAOYSA-N 496.615 3.563 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1I 107734016 SUVQTYZEBZHLDB-UHFFFAOYSA-N 468.110 3.863 0 40 JHAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 169355862 VEZYTAYSYJXCCV-DOUCHOMGSA-N 498.535 3.632 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OC 205780273 DSXXGLUDIBWDEG-RIYZIHGNSA-N 458.330 3.844 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 224131485 QSTQFDVZXNIUMY-DEOSSOPVSA-N 487.666 3.739 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1Cl 224914081 SMZOSRCTHXUOMD-HNNXBMFYSA-N 451.976 3.742 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2C)cc1C 225251000 PYYCXCVLOCMGFX-NRFANRHFSA-N 466.559 3.982 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 225513219 AGICALOPSYMNKL-GOSISDBHSA-N 484.574 3.785 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccccc2)cc1 226064640 PIGSGJZMEPEDIW-UHFFFAOYSA-N 466.559 3.702 0 40 JHAB CCOC(=O)[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242425560 BOWLFEHJDBTTOD-ZHALLVOQSA-N 472.788 3.550 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 261016884 VLLXIFQFSXROBY-OAQYLSRUSA-N 487.666 3.873 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1ccccc1Cl 408527682 FFMUJNASUBLQRU-UHFFFAOYSA-N 456.951 3.787 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 408622796 RGGOJOAWJWQLIN-UHFFFAOYSA-N 481.574 3.814 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408642238 DTFCFUUFHAGFHV-PEYKTXOXSA-N 466.921 3.620 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408667861 TYASVVSCUKXGMB-HNBCFHINSA-N 492.959 3.549 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OC)cc2)cc1 408667917 SDGFTFGNLQVMDH-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 409087134 ASJFKNSPADFCIU-UHFFFAOYSA-N 469.538 3.922 0 40 JHAB CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)[C@@H]2CCCCN2)CC1 643555897 BDCZIKTZXPTNTQ-SANMLTNESA-N 492.664 3.815 0 40 JHAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCCn1cncn1)C2 643558242 AVEFHWCJDBKTGR-XMMPIXPASA-N 474.005 3.703 0 40 JHAB COCc1cccc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)c1 643560517 UQOKWBZYGAUISV-HHHXNRCGSA-N 450.579 3.977 0 40 JHAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)COCC(=O)O)CC2)C1 643579299 XDEOMHQKDCCGSP-UHFFFAOYSA-N 460.615 3.604 0 40 JHAB CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 955891 FPBGJOZGXQSQMK-FQEVSTJZSA-N 455.902 3.766 0 40 JHAB COc1ccccc1CN(c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 1357123 RTBMIWQEJZQBAM-UHFFFAOYSA-N 491.573 3.564 0 40 JHAB O=C(CSCc1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1)Nc1ccc(F)c(Cl)c1 1361260 XLIMGSCWDUDWQK-UHFFFAOYSA-N 476.896 3.779 0 40 JHAB COc1ccc(Cn2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 2291309 LDHWVVNJYFSTHY-UHFFFAOYSA-N 481.512 3.882 0 40 JHAB CC(=O)Nc1ccccc1N(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O 2690123 XKOXJESDECOWRI-GOSISDBHSA-N 451.548 3.580 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3314347 UMZBZZOXAOBHKI-UHFFFAOYSA-N 483.512 3.579 0 40 JHAB O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 3371933 JXXWUAPEFLJULX-UHFFFAOYSA-N 476.407 3.598 0 40 JHAB CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 4035587 BSIFTHHGOAUOHT-UHFFFAOYSA-N 457.552 3.765 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(C)cc2Br)cc1S(=O)(=O)N1CCCC1 8719377 HDKLIWDHMCPBNL-UHFFFAOYSA-N 497.411 3.958 0 40 JHAB Cc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)oc2c(Cl)cccc12 8753677 XKBDZPVWSVAGGK-UHFFFAOYSA-N 452.891 3.807 0 40 JHAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)ccc23)cc1 8877313 KBEVVDQAUSFLFC-QUCCMNQESA-N 498.535 3.655 0 40 JHAB biogenic O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)NCc1ccc2c(c1)OCO2 8879566 UJNARHMRMKCMBB-UHFFFAOYSA-N 453.907 3.824 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c1 9125030 RUNLEXDRXIHUEP-XOBRGWDASA-N 462.930 3.682 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3C(C)=O)cc2)cc1 9125633 GMQTTWPQVLFCGI-UHFFFAOYSA-N 495.557 3.690 0 40 JHAB Cc1ccc(/C=C/S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)cc1 9166278 UPRSVUPSBMXDSE-DTQAZKPQSA-N 452.536 3.696 0 40 JHAB CCCCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 9191164 MNCFQBUPOREBGA-SFHVURJKSA-N 473.595 3.545 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)OCO2 9227511 YJMXJLJDYTZYJS-UHFFFAOYSA-N 482.558 3.604 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1C 9378506 MXCZIACZMIZLBX-UHFFFAOYSA-N 499.545 3.633 0 40 JHAB Cc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 9465769 BGOMMZATQWTAFA-UHFFFAOYSA-N 458.584 3.710 0 40 JHAB CCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574134 SYGPLEMLMHGRPK-UHFFFAOYSA-N 461.953 3.775 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 9670525 AXYBQTBLMOXOTF-MRXNPFEDSA-N 497.949 3.740 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2Cc3ccccc3S2)c1 10127134 PUVSFWLOLUWVGF-NRFANRHFSA-N 456.545 3.857 0 40 JHAB COC(=O)c1cc(NC(=O)CSc2nnc(Nc3cccc(OC)c3)s2)cc(C(=O)OC)c1 10267428 CYTRFDHQUYJQIM-UHFFFAOYSA-N 488.547 3.594 0 40 JHAB COC(=O)c1ccc(OC)c(CN2C(=O)N(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc32)c1 10272501 ZPHCBYHWCYVVCW-UHFFFAOYSA-N 496.541 3.822 0 40 JHAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2)c2ccccc21)C(C)C 10460864 WWNHPFHWAIUFGQ-UHFFFAOYSA-N 455.580 3.699 0 40 JHAB Cc1csc(NC(=O)c2cc(O)nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)n1 10554620 FDACHEOUVZIMRY-UHFFFAOYSA-N 458.496 3.898 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1 12140746 VODMXWPLORSOGS-UHFFFAOYSA-N 483.480 3.632 0 40 JHAB COc1cc(C(=O)N2CCN(c3nc4c(OC)ccc(Cl)c4s3)CC2)cc(OC)c1OC 12345048 GBPDVDLOZVWIRG-UHFFFAOYSA-N 477.970 3.947 0 40 JHAB CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc21 12487453 BSNSIMCPSAOVDK-UHFFFAOYSA-N 497.567 3.580 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c(C)c1 12690698 IWMUIQPVUDFPJI-UHFFFAOYSA-N 479.408 3.886 0 40 JHAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12760852 FHIJEBJGYRQMLM-IBGZPJMESA-N 499.416 3.698 0 40 JHAB CC(C)Cn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nnc1N1CCOCC1 12776606 TWECZBGHXWNGRU-OQOKOFKUSA-N 461.676 3.584 0 40 JHAB COc1cccc(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 12779337 ADDZRDYIJIEPPW-MGPUTAFESA-N 473.576 3.528 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2Cl)CC1 12852134 UXNOERMLGVEFAG-UHFFFAOYSA-N 468.934 3.695 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc(NC(=O)c3ccco3)s2)CC1)Nc1ccccc1Cl 12916726 GUMKQMLBMDVAEQ-UHFFFAOYSA-N 472.954 3.643 0 40 JHAB O=C(NCc1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 12922872 JHXWVYSQGJWEEY-UHFFFAOYSA-N 483.921 3.516 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccccc2SCC(=O)NC(C)C)c1C 13038094 HDHQRLXOCCWXSG-MRXNPFEDSA-N 474.579 3.853 0 40 JHAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc(-c2ccco2)n1CC 13138013 IXGQUNIWADTYBB-UHFFFAOYSA-N 450.542 3.847 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 13508042 MOIPDORPXHAACF-RUZDIDTESA-N 490.560 3.636 0 40 JHAB Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CN4CCOCC4)sc3C)ccc21 13564949 ABOXEPWVURTHRY-UHFFFAOYSA-N 476.602 3.901 0 40 JHAB O=C(Cc1c[nH]c2ccccc12)NCC1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 13565371 ZURAMDIPEJKKJJ-UHFFFAOYSA-N 480.634 3.528 0 40 JHAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCn3ccnc3)o2)cc1 13682824 OLMNHBCAHINOHA-UHFFFAOYSA-N 480.546 3.953 0 40 JHAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(F)cc1 14111464 UNBMNFBWJKOVCC-GOEBONIOSA-N 469.376 3.866 0 40 JHAB O=C(CSc1nnc(COc2ccccc2F)[nH]1)Nc1ccc(I)cc1 14152649 KEEFIZSXMXZYCI-UHFFFAOYSA-N 484.294 3.858 0 40 JHAB Cc1sc2ncn(CCC(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)c(=O)c2c1C 14247987 YHVWLXWYNNOIIE-UHFFFAOYSA-N 493.658 3.933 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1ccc(Cl)cc1 15417499 OIFRMRABFAFUHZ-UHFFFAOYSA-N 499.958 3.748 0 40 JHAB CC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 16949386 VSPMFJFHYCUGOC-SANMLTNESA-N 485.544 3.852 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 18244748 OSDOHGCCAJCEIL-IEGYKGNPSA-N 476.529 3.579 0 40 JHAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCCN4C(=O)c5ccccc5C4=O)n3)cc21 19796502 FZSZPCMCTFYOCY-UHFFFAOYSA-N 490.541 3.570 0 40 JHAB Cc1cccc(N2CCN(C(=O)COc3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)CC2)c1C 19937872 LYFFKXUPJIWMBD-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)ccc1OC(C)C 20041171 NPUAFLGRCGHRFC-UHFFFAOYSA-N 495.041 3.994 0 40 JHAB Cc1ccc(NC2=N[C@@H](c3ccccc3)N3C(=O)[C@H](CC(=O)Nc4ccccc4)N=C3N2)cc1 20555888 WIWAMQMEVOWLKG-JTHBVZDNSA-N 452.518 3.661 0 40 JHAB Cc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc12 23396779 YEVORCFQCHDJOL-HNNXBMFYSA-N 461.923 3.761 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCN(C(=O)c4cccs4)CC3)C2=O)cc1C 23968554 GUHIWCPXVYLBMW-MHZLTWQESA-N 488.613 3.576 0 40 JHAB Cc1cc(NC(=O)C2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)no1 24030162 AZJNDPFEWPXRJL-UHFFFAOYSA-N 459.506 3.701 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1 24611186 OPHRDQHBHJLIBF-UHFFFAOYSA-N 490.069 3.847 0 40 JHAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3cc(C(C)(C)C)ccc3OC)cc(C3CC3)nc21 24749134 WBFRFJWLZHTLFI-UHFFFAOYSA-N 450.539 3.931 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)no1 27933500 OXCPAUWWRCHZMP-UHFFFAOYSA-N 450.314 3.728 0 40 JHAB CN(CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O 31961670 DGPSKXZEOCBESC-UHFFFAOYSA-N 477.520 3.817 0 40 JHAB COc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C[C@@H]3CCCO3)OCO5)n2)cc1 33279738 NZVYIRQRYZMJTK-INIZCTEOSA-N 494.529 3.655 0 40 JHAB C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC[C@H](C(=O)Nc2ccccc2)C1 34889443 BHURJCVHVROIND-HOTGVXAUSA-N 474.483 3.730 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3CCN(Cc4ccncc4)CC3)ccc12 36358134 GLJVRETXMACISC-UHFFFAOYSA-N 483.568 3.810 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1-n1ccnc1 44899908 LZHANFKPGCXHBM-UHFFFAOYSA-N 452.580 3.531 0 40 JHAB CN1CCC(N(C)C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2)CC1 58440034 IUVAXEMQHYHZGI-OAQYLSRUSA-N 471.545 3.631 0 40 JHAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 61931442 UKNRXWNSPIMOIP-UHFFFAOYSA-N 490.482 3.743 0 40 JHAB CC(C)c1ccc(NC(=O)CSc2nnc3c(=O)n(Cc4ccc(F)cc4)ccn23)cc1 65534232 AOAGWCOYWKVZHA-UHFFFAOYSA-N 451.527 3.933 0 40 JHAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cc3cccc4c3n(c2=O)CCC4)CCO1 96231843 XFIFQKKRRLBTIN-HRAATJIYSA-N 480.590 3.755 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=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 100750110 SAFRFCRTMLGLLB-SULYCUINSA-N 455.510 3.901 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC(N)=O 106736694 CEMBLCCWDKSYLQ-SWNXQHNESA-N 490.921 3.568 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 165031295 YFSVBQQECPPPOO-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 222592762 ROZLJCXRQNEYMP-CJAUYULYSA-N 496.585 3.846 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2 223304161 YBFZDDOUAACORT-UHFFFAOYSA-N 458.458 3.662 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCSC1CCCC1)O2 223349674 PUWMIGIJFZVDHX-QFIPXVFZSA-N 460.621 3.743 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 223507036 BBAQJVYXSIDDTB-JOCHJYFZSA-N 493.629 3.744 0 40 JHAB CC(C)c1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1 223604777 MMOIHEXWYHZUSC-UHFFFAOYSA-N 454.552 3.808 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223747970 LYBKDNCBGAETAR-NRFANRHFSA-N 485.650 3.709 0 40 JHAB Cc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224686224 CFZRMDDFBXSDCU-UHFFFAOYSA-N 457.640 3.844 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 224947523 NQSNFOOQYMFXTA-UHFFFAOYSA-N 451.976 3.744 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 225005117 YWSRBWHBQSCXLD-FQEVSTJZSA-N 479.602 3.886 0 40 JHAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 225078873 LBPNUCCDMYWSAL-UHFFFAOYSA-N 473.403 3.859 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 225373900 FLPLYGDQFBSVGJ-RTBURBONSA-N 456.583 3.977 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Br)c(C)c1 225466300 VPWUYBUROMXZKA-SFHVURJKSA-N 455.374 3.949 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C)cc4)no3)ccc21 225735824 VWEFPKZKUARISQ-UHFFFAOYSA-N 458.565 3.652 0 40 JHAB Cc1oc2c(c1C(=O)N1CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCOCC3)C1)CCCC2 257260244 LBYVLLFBALKZAH-CVDCTZTESA-N 484.568 3.765 0 40 JHAB COc1cc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)ccc1OCc1ccccn1 257306789 SVWUXQAGFWKKJC-UHFFFAOYSA-N 477.336 3.550 0 40 JHAB O=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)[C@H](c2ccc(F)cc2)CN1 257310103 UDRPZVAGNKMIQV-QFIPXVFZSA-N 459.525 3.885 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408614744 HCUSYVMGDJQVPY-GOSISDBHSA-N 461.493 3.756 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408672521 VISAMWVJBBBXTB-ATZDWAIDSA-N 466.921 3.978 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 408677247 BOOXCNARQCCOAU-UHFFFAOYSA-N 462.593 3.625 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)CC1 408694911 JNNPJOTXZDGKDX-UHFFFAOYSA-N 450.004 3.543 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1 408805622 HJPXEYCKMLKGDD-YMSBRDKKSA-N 489.572 3.912 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 409052678 HRXCOOOFRPFZNI-CLJLJLNGSA-O 471.581 3.558 0 40 JHAB COCCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 409133085 QOIAHXFZUZSWSC-CPNJWEJPSA-N 456.520 3.704 0 40 JHAB COc1cccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 409225080 JLQBPVCQFNZEMH-KGENOOAVSA-N 475.476 3.945 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CCN(C(=O)c3ccccc3)CC2)c1)c1ccc2nc[nH]c2c1 516760337 LLYAFASKSJCUBL-UHFFFAOYSA-N 467.529 3.850 0 40 JHAB COCC(=O)N1CCCCCCCCN(C(=O)CCn2nc(C)nc2C)Cc2ccccc21 643553941 GYHXWWQZRZAUDF-UHFFFAOYSA-N 455.603 3.647 0 40 JHAB O=C(CN1CCC2(CC=CCc3ccccc3OCCNC2=O)CC1)N1CCSc2ccccc21 2037879838 SRUUQUCIAUODOB-UHFFFAOYSA-N 491.657 3.905 0 40 JHAB COc1cccc(S(=O)(=O)N2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1 2037912204 GUMPDFCQOHVECG-QFIPXVFZSA-N 453.988 3.950 0 40 JHAB Cc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 2037928462 LGTYKVRBIJNKQD-RUZDIDTESA-N 471.985 3.566 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)o2)cc1 922229 HHKXAMZSGHHVNH-MAUKXSAKSA-N 466.629 3.554 0 40 JHAB CCOc1ccc(-n2nc3c(=O)n(CC(N)=O)nc(-c4ccccc4)c3c2-c2ccccc2)cc1 1016781 AAVBUGBVDBXKOR-UHFFFAOYSA-N 465.513 3.800 0 40 JHAB COc1cccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1 1333589 ILEVGKHONQXHOB-RUZDIDTESA-N 473.508 3.950 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 2644369 BZFQYQGGSCWSKB-VWLOTQADSA-N 477.542 3.998 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)c1 3387924 ZLOJJLSRUZGOJX-UHFFFAOYSA-N 483.384 3.584 0 40 JHAB COc1ccc(-n2cnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 3420671 YOHCKRDWUHYSIZ-UHFFFAOYSA-N 493.511 3.862 0 40 JHAB O=C1CN(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c2ccccc2N1 3420779 CMLUJENGKUVJBU-UHFFFAOYSA-N 470.460 3.821 0 40 JHAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1 6550717 OPWSZHPZQNYNFX-OAQYLSRUSA-N 496.618 3.885 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)c2C)cc1 8892959 HNWVTDNVUWWNSN-DEOSSOPVSA-N 459.546 3.702 0 40 JHAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 8940995 OOFFBDNDVFMDFB-IBGZPJMESA-N 465.587 3.529 0 40 JHAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccc(Br)cc2)o1 9056918 QDIYQLDMBLMARX-QGZVFWFLSA-N 466.295 3.644 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3nnnn3C)c2)ccc1Cl 9112863 JZXIHNWHYNHDJQ-UHFFFAOYSA-N 482.953 3.608 0 40 JHAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1)C12CC3CC(CC(C3)C1)C2 9221123 UTTHKOFILHMRNS-DNBYOKIBSA-N 463.669 3.679 0 40 JHAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1 9253450 AORQVAHQWICLLF-AREMUKBSSA-N 494.613 3.824 0 40 JHAB COC(=O)c1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 9383191 DNKFGSHKUNQSLI-KCTCVGQSSA-N 457.914 3.807 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N(C)CCOc2ccccc2)cc1 9439428 KGPDZCYVUHJTCK-UHFFFAOYSA-N 491.573 3.904 0 40 JHAB O=C(Cc1ccccc1F)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9548791 XIVCYLRCPVWUHC-UHFFFAOYSA-N 456.495 3.969 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 9569477 XNPLAGJOPMUHGF-UHFFFAOYSA-N 472.588 3.946 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2)c1 9632884 QHRNTTKDSCYZGR-UHFFFAOYSA-N 470.547 3.785 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 9662469 LSUFINSSXJYEQU-XNTDXEJSSA-N 490.560 3.698 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ncc(Cc3ccccc3)s2)c1 9727780 OQWFSGSCWKOGGE-UHFFFAOYSA-N 470.620 3.837 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cc(C)ccc2C)c(C)c1 9746355 HCTMDDLMLLOEKM-QFIPXVFZSA-N 485.650 3.917 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(C)c(Cl)c1 9761932 CJYQWXDDJIHWEW-UHFFFAOYSA-N 459.861 3.528 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CCc1ccc(S(=O)(=O)N3CCCCCC3)cc1)CC2 9778462 KNHZBFANRDQWGF-UHFFFAOYSA-N 486.634 3.786 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9799498 IAGKQEONLDTFAH-UHFFFAOYSA-N 466.607 3.768 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)nc2c1 9847640 BHQREIOXBARAAR-DOTOQJQBSA-N 456.589 3.694 0 40 JHAB COc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1S(=O)(=O)N1CCCCC1 9985425 JBJUSFJNPISHQL-UHFFFAOYSA-N 452.960 3.849 0 40 JHAB COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1 10030904 VOHVQPQHHSGJEH-UHFFFAOYSA-N 494.038 3.779 0 40 JHAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CC)cc1C 11612432 KXBACHGGLUWBEM-UHFFFAOYSA-N 452.598 3.687 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c(c1=O)S[C@H](C)C2 11726522 AEPSBGGNLGMAKN-LLVKDONJSA-N 475.514 3.556 0 40 JHAB CCCn1c(CSc2ncn(-c3ccccc3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 11941236 LIFBVZINXPQTCX-UHFFFAOYSA-N 456.597 3.570 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1C 12486198 VHLAYTAJJBFZFY-ATIYNZHBSA-N 489.572 3.696 0 40 JHAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 12660759 PUSBRGIEWYJAKU-IPELMVKDSA-N 459.992 3.508 0 40 JHAB O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12872143 KFFYRHNBHQEMHD-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12923371 HSXAGKCCNOKRLK-UHFFFAOYSA-N 487.528 3.891 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(CC(C)C)c4s3)CC2)c1 12972253 UUKDBGDWMSNPCZ-UHFFFAOYSA-N 474.652 3.826 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 13121524 YPDWHFAMLGCVSR-HNNXBMFYSA-N 452.477 3.615 0 40 JHAB CCOc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(CC)sc4n3)c2)cc1 13368114 SWWGXIXCVAPUJI-UHFFFAOYSA-N 450.520 3.943 0 40 JHAB COCc1nn2c3c(nnc2c1-c1ccccc1)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3 13639383 JSPYVJFNMJFVIL-INIZCTEOSA-N 474.517 3.876 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)[C@@H]1CCCN1C(=O)c1cccs1 14083623 GRZWIGRTWWZYGS-IBGZPJMESA-N 473.551 3.931 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2CCN(c3ccccn3)CC2)c2c[nH]c3ccccc23)cc1 14183819 NLSJDXSUDMUPJS-XMMPIXPASA-N 469.589 3.642 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)nc1C 14866204 YPIJYJLNVHWOSF-KBPBESRZSA-N 465.597 3.547 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C 15019055 JAAVIYDWOOCEFG-HNNXBMFYSA-N 451.552 3.595 0 40 JHAB COc1cc(C[C@H]2CC(CNCc3cccc(C(F)(F)F)c3)=NO2)c(OC)c2c1OCO2 15081364 SCRYRIVBFXEFRW-KRWDZBQOSA-N 452.429 3.929 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)ccc21 16549459 DRYAKLPHWXOJBK-UTKZUKDTSA-N 463.534 3.654 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)s1 16755108 JAICKWXCBGRBRD-FOWTUZBSSA-N 481.642 3.930 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 19856762 MGPZSZOGVACKNY-UHFFFAOYSA-N 456.495 3.755 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 20038249 QIQFENJOITVPGG-UHFFFAOYSA-N 475.998 3.647 0 40 JHAB CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nc(O)cc(OC)n2)nc1-c1ccccc1 20168231 LTOCRCNWIHXSIJ-NSHDSACASA-N 460.537 3.610 0 40 JHAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 20458243 MPAGYUZARVWLSE-UHFFFAOYSA-N 450.988 3.597 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccc(Cl)cc1 21555024 DIKXGGPIJSILAE-UHFFFAOYSA-N 457.983 3.747 0 40 JHAB CN(C(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O)[C@]1(c2ccccc2Cl)CCCCC1=O 21735223 VOWJWWJCDQRZHX-QFIPXVFZSA-N 498.885 3.561 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 22505160 LWYLQWCCZWHEHH-OAHLLOKOSA-N 457.415 3.570 0 40 JHAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccccc1Sc1ccccc1 22800257 NCVZFQRYPQJWKH-UHFFFAOYSA-N 491.642 3.664 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H](C)NC(=O)c3ccccc3)ccc2C)cc1 22868538 GNCBBHNYVFCLSP-GOSISDBHSA-N 481.574 3.952 0 40 JHAB O=C(NCC(=O)N1CCN(CCOc2ccccc2)CC1)c1sc2ccccc2c1Cl 23642076 TXHCLLBZLMQRHH-UHFFFAOYSA-N 457.983 3.508 0 40 JHAB COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 26919909 LYIVDCCDLKARIB-ZYQDXHPFSA-N 471.557 3.977 0 40 JHAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1C 32624213 ASBIKDQDDOITAH-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640174 XYPOYJJTUHAIBV-HKUYNNGSSA-N 464.012 3.670 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1C 32640289 DGKNVNDZHPUZGM-LEWJYISDSA-N 457.621 3.634 0 40 JHAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCCOc3ccc(S(=O)(=O)N(C)C)cc3)c12 32869275 YMJIURHUBWSLFJ-UHFFFAOYSA-N 487.559 3.746 0 40 JHAB O=C(Cn1nc2ccc(Sc3cccc(F)c3)nn2c1=O)NCc1ccc(C(F)(F)F)cc1 33261809 SVPXHRIPEPXSFY-UHFFFAOYSA-N 477.443 3.517 0 40 JHAB CC(C)c1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 33498319 DKOAUCBCUSKRAG-UHFFFAOYSA-N 465.623 3.958 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)N4CCCCC4)cc3)CC2)c1C 44948751 QIUNHJAZORZTIV-UHFFFAOYSA-N 455.624 3.582 0 40 JHAB CCOC(=O)Nc1ccc2c(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)oc2c1 49666341 IRBBENSEYWQYPN-UHFFFAOYSA-N 466.519 3.781 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)cc1C 57427044 ZNPZCVPHLKATJI-UHFFFAOYSA-N 467.978 3.860 0 40 JHAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)N1CCN(c2ncccn2)CC1 58170301 IBLJKZBHPWXXHT-DYESRHJHSA-N 464.957 3.611 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)s3)C2=O)cc1 58328305 JUPXFTYKJZHDIC-OAQYLSRUSA-N 463.943 3.764 0 40 JHAB Cc1ccc(C)c(Oc2ccc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cn2)c1 72281670 DKBAAHDGDTVXAQ-LEDOBFOHSA-N 454.596 3.833 0 40 JHAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)C3)cc2n1 72341308 ZRYOSIZNFXQCBI-DOTOQJQBSA-N 475.471 3.687 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Nc1ccccc1-c1ccccc1 89851208 GOLKZYBSWPFYIG-UHFFFAOYSA-N 471.529 3.577 0 40 JHAB C[C@@H]1CCc2ccccc2N1CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O 97993268 BRUNSLYEGSRDLV-ZFMLPXDISA-N 453.539 3.820 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103737957 PPHFPFYXVQGCDT-WYGMVRMYSA-N 453.964 3.612 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2)cc1 107719211 FRNXLQTYDVVOHE-UHFFFAOYSA-N 493.629 3.827 0 40 JHAB O=C(NCCCN1CCc2ccccc21)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 216321195 WWPCAHDSVAKNEK-UHFFFAOYSA-N 494.032 3.590 0 40 JHAB CC[C@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222635582 TUVGKWKHPYQVKE-QGZVFWFLSA-N 478.954 3.975 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222873588 PGPGVWGGWFKMRE-UHFFFAOYSA-N 475.014 3.737 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 223126553 WMFCXTLSVCYXRR-ZWKOTPCHSA-N 467.541 3.534 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223809611 GFZSDANGFYANGX-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224217684 OBNYVIMWSVCOCI-XMMPIXPASA-N 487.666 3.793 0 40 JHAB C[C@H](CC(C)(C)c1ccccc1)NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225013749 DDRWWONYZALFRC-LJQANCHMSA-N 474.623 3.877 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)s1 225076647 SWTPPGFLXGIZKK-UHFFFAOYSA-N 469.441 3.998 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)ccc21 225182896 CVDBSDZVTZZBEH-INIZCTEOSA-N 459.593 3.683 0 40 JHAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C 225392906 TYHMPNRAGYJBOY-GOTSBHOMSA-N 499.662 3.695 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]42)cc1C 239338632 KVPRHHKWUGQZGN-NLCRGRMESA-N 454.526 3.647 0 40 JHAB C[C@@]1(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)CC(c2ccccc2Cl)=NO1 257233938 GRLDVCMQYVHDME-OSPHWJPCSA-N 452.942 3.589 0 40 JHAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2ccc3nccn3n2)C1 257245765 IQZIXZGTDTWXCJ-FQEVSTJZSA-N 460.509 3.779 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260740905 NAZALPLTVANZNH-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c(OC)cc1Cl 408590463 HINDZZRCUIREHI-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 408643580 GGJIWVSSONRQLN-HDICACEKSA-N 452.894 3.540 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c1 408643828 RYDLECYXZGMEKJ-KRWDZBQOSA-N 470.481 3.763 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)c(OC)c1 408646825 IWGZAYAJXMVIRU-GFCCVEGCSA-N 452.290 3.790 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408659454 JUXRXLHOSRYWPT-ZYNNUQKQSA-N 464.905 3.755 0 40 JHAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O 409019439 JEBXFECSJGHLQP-PBJWJZLWSA-N 491.303 3.598 0 40 JHAB CCOc1cc(/C=C2\N=C(c3ccc(OC(C)=O)c(OC)c3)OC2=O)ccc1OC(=O)CC 409195157 UEOUDKGYAONYDK-BOPFTXTBSA-N 453.447 3.679 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1 409410345 VLVRELXAHOEBQY-UHFFFAOYSA-N 476.451 3.656 0 40 JHAB COc1cc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1cnnc1 585271180 KXKJFPPSQCVEOI-VWLOTQADSA-N 487.000 3.733 0 40 JHAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585285920 FEBAZCIZFAUGSB-RNJDCESWSA-N 460.659 3.545 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3c(C)nc4sccn34)CC2)c1C 591088106 OURRSFWSQQLKPT-UHFFFAOYSA-N 488.679 3.997 0 40 JHAB Cc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cn1 643571408 LAFUOJDEBBLQLK-UHFFFAOYSA-N 451.567 3.622 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 636513 XKCGPTAHEHWTKK-UHFFFAOYSA-N 493.629 3.543 0 40 JHAB CC(C)NS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Br)cc3)sc2c1 1917497 ACKBBYLDUJUGDY-UHFFFAOYSA-N 490.426 3.546 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 2146185 LOKUUAWJTOFCDE-ZDUSSCGKSA-N 487.969 3.871 0 40 JHAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 2691700 JXVYJWWMCQZSFE-UHFFFAOYSA-N 494.500 3.649 0 40 JHAB COC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 3012398 INWCRFDYNGAURJ-QMMMGPOBSA-N 482.558 3.630 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1 3187885 NJJONRNBACZVEQ-QHCPKHFHSA-N 464.543 3.536 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1ncc(Cl)cc1Cl 3269423 UGHLBCMNZQKJKR-UHFFFAOYSA-N 492.768 3.622 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1csc(-c2ccccc2)n1 3284182 SREBKIRJACBMKW-DHZHZOJOSA-N 470.572 3.588 0 40 JHAB O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc(O)c1 3654996 KSQOOYZZPJZTGV-UHFFFAOYSA-N 457.455 3.732 0 40 JHAB O=C(N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3C(=O)N2C1)c1cccnc1 8296970 CPWNXLWCQCHFKP-RXVVDRJESA-N 480.446 3.733 0 40 JHAB biogenic,in-vitro O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2cccs2)cc1 8384210 SHMXNEITAYAODU-LJQANCHMSA-N 463.511 3.742 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCCc2ccccc21)OCO3 8582497 WAOIZIWIJZDWOZ-SANMLTNESA-N 492.539 3.834 0 40 JHAB aggregator CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccc(C)c(C)c3)nc2s1 8607632 RSPMRBBMONISBL-UHFFFAOYSA-N 492.557 3.705 0 40 JHAB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8685440 BLDPGZWKUWOVOV-CQSZACIVSA-N 480.487 3.948 0 40 JHAB COC[C@H](C)n1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2ccccc2c1=O 8768750 TXMUBLFWYFMXGV-AWEZNQCLSA-N 468.535 3.963 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1 9231930 IBJLCPHFKCXPMM-LJQANCHMSA-N 491.519 3.521 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4cccc(Br)c4)CC3)CC2=O)cc1 9288632 HSPYVUUGFMBWPB-SFHVURJKSA-N 484.394 3.988 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)c2C)cc1 9336559 BXBCRACWJKPSGY-XMMPIXPASA-N 463.563 3.581 0 40 JHAB C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1 9444092 KMOZZVQOZWCZMK-NRFANRHFSA-N 467.573 3.876 0 40 JHAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 9490980 OQRNPYKHQQFIMN-MRXNPFEDSA-N 467.547 3.945 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9499718 GHLBRTBXBGUFGI-LJQANCHMSA-N 476.558 3.977 0 40 JHAB Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)N3CCN(c4ccccc4)CC3)c2=O)cc1 9519538 AMNCJDGWAGQDCY-UHFFFAOYSA-N 494.551 3.556 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 9665086 URTUOIJTUZMSQE-UHFFFAOYSA-N 464.861 3.945 0 40 JHAB O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9670546 RGMKNHQQDVMNCD-UHFFFAOYSA-N 453.838 3.512 0 40 JHAB O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9698749 ASCQOCYWCDWOSK-INIZCTEOSA-N 458.946 3.951 0 40 JHAB COc1ccc(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)cc1S(=O)(=O)N1CCCCC1 9714832 BNMGIXPCMZVCNQ-UHFFFAOYSA-N 496.014 3.525 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc2ncsc2c1 9715685 PBNBVONDRIDTMF-UHFFFAOYSA-N 485.562 3.726 0 40 JHAB CCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 9731382 KXGPRORFXBTZND-UHFFFAOYSA-N 487.626 3.631 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9870321 LSTHCWPDKYQSNV-OAQYLSRUSA-N 478.570 3.740 0 40 JHAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1c[nH]c(C(=O)N2CCCC2)c1 9883052 HGKJOWYBOCFWNU-UHFFFAOYSA-N 457.865 3.941 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 9957024 JJTGNPSTAFTNAS-UHFFFAOYSA-N 452.488 3.993 0 40 JHAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc(COc2ccccc2F)n1N 9980466 SQYVDBBATQZRHJ-UHFFFAOYSA-N 493.586 3.802 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)c4ccccc4)CC3)cc2)C1 9987811 FGNMDXDGXZJVSL-IBGZPJMESA-N 454.592 3.842 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 10624287 WYGIBZUDGLSFLD-UHFFFAOYSA-N 460.943 3.874 0 40 JHAB COc1ccc2c(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)cc(=O)oc2c1 11062550 QLHSNISBHLCLRS-UHFFFAOYSA-N 466.515 3.965 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)cc1OC 11206251 LUDIZOVMVBSPII-UHFFFAOYSA-N 455.580 3.868 0 40 JHAB C[C@H](NC(=O)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 12597559 VKILJIAANBRZKG-FQEVSTJZSA-N 479.602 3.664 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 12758205 PVWYAJMILJAIFB-NFQMXDRXSA-N 473.529 3.595 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccn(-c4ccccc4)n3)ccc2Cl)C[C@H](C)O1 12770574 KKKDJKDKYDBXDN-HOTGVXAUSA-N 474.970 3.576 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc(OC)cc1 12888514 BZALKFHVDLNGIP-RRKWFCIASA-N 495.645 3.891 0 40 JHAB biogenic O=C(CN1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)CC1)Nc1ccccc1 12950309 AHFHIFNDFZYZNN-UHFFFAOYSA-N 468.504 3.772 0 40 JHAB COc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1S(=O)(=O)Nc1ccccc1Cl 12991857 HVMCEPUBTLYVMN-UHFFFAOYSA-N 494.978 3.805 0 40 JHAB COc1cccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)N(C)C)c1 13001984 WZJCWACHOKDNFU-NRFANRHFSA-N 480.565 3.692 0 40 JHAB C[C@@H](C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 13041389 BJJWBSIOLYPSSK-KRWDZBQOSA-N 464.031 3.971 0 40 JHAB Cn1c(=O)c2c(nc(Cl)n2CCCC(c2ccc(F)cc2)c2ccc(F)cc2)n(C)c1=O 13096571 XOUQHTMEMJZVEA-UHFFFAOYSA-N 458.896 3.978 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508888 CONRVKBYKFNSKG-AREMUKBSSA-N 471.561 3.585 0 40 JHAB COc1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(N(C)S(C)(=O)=O)cc1OC 13582667 BBMDYLBYOBQZDY-UHFFFAOYSA-N 468.575 3.942 0 40 JHAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCc1ccccc1 13593008 VYRXVTFGFQNNML-BKSPAHHJSA-N 497.686 3.632 0 40 JHAB Cc1cccc(CN2CCN(C(=O)CN(C)C(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)c1 14168434 HDXDQSXOGCSXKC-UHFFFAOYSA-N 488.588 3.565 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 14400288 LIYAUWIZSCTSNX-UHFFFAOYSA-N 451.548 3.655 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(N3CCOCC3)cc2)cc1OC 14401487 GJTODOXXHVFBPN-UHFFFAOYSA-N 489.572 3.765 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831170 DBAIPGIQVHYZRC-LJQANCHMSA-N 469.559 3.720 0 40 JHAB O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 16689880 PSBSPFLDVJHWPS-UHFFFAOYSA-N 464.795 3.845 0 40 JHAB O=C(NCc1ccc(F)cc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 16843437 RQEWKZRCABDMCK-UHFFFAOYSA-N 494.013 3.982 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2OC)cc1C 20009225 BPNITBQNGUXMSN-AUSIDOKSSA-N 482.602 3.779 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 20020673 VWTDVRGUCFFZIR-MRXNPFEDSA-N 458.511 3.891 0 40 JHAB Cc1ccc(CSCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 20236955 BNECQXRLNQLSMV-UHFFFAOYSA-N 471.442 3.573 0 40 JHAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)c1ccccc1 20486604 PISPTKBVVHRAHT-DEOSSOPVSA-N 455.555 3.653 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20492100 LIMGLCWOKZEZHX-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB CC(C)CCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nc2ccccc2c1=O 21761246 BTEGEUXLYKOBHN-UHFFFAOYSA-N 493.676 3.571 0 40 JHAB CSCc1nc2sc(C(=O)Nc3cccc(Cl)c3N3CCOCC3)c(C)c2c(=O)[nH]1 22603746 GSUWDZJUYTYJSM-UHFFFAOYSA-N 465.000 3.898 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(Br)cc2)cc1 22713490 RXBUHXKCWCNUGC-UHFFFAOYSA-N 477.380 3.858 0 40 JHAB Cc1ccccc1-c1noc(CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)n1 23261432 CHCMRMBVUKBJGZ-UHFFFAOYSA-N 459.472 3.820 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCCC4)cc3C)c2)CC1 25032936 ACVVZVIPIBFGHV-UHFFFAOYSA-N 491.057 3.827 0 40 JHAB Cc1nc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cc2)no1 32810234 ZXCCLNKHHDXGNR-IRXDYDNUSA-N 484.578 3.729 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc2c1 33300630 NWQFCGBVYPXSTH-UHFFFAOYSA-N 496.567 3.761 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 34856479 YLUQWJAHLLAJBJ-TZTMDHJLSA-N 451.526 3.888 0 40 JHAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(C(F)(F)F)cc1 44837061 HROGTSVSTWJMAH-UHFFFAOYSA-N 496.371 3.713 0 40 JHAB CC(C)(C)OC(=O)N1CCC(N(C(=O)CCNC(=O)c2ccc(Br)cc2)C2CC2)CC1 48341271 SDZLHNWMYUSPFH-UHFFFAOYSA-N 494.430 3.960 0 40 JHAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 57293262 AQQOFIYVJFEJHR-BEFAXECRSA-N 488.660 3.828 0 40 JHAB CCOc1ccccc1OCCCC(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 58159299 VYFBTKKCFWNHCW-QHCPKHFHSA-N 466.626 3.700 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3OC)n(CCc3ccccc3)c(=O)c21 64817068 KCBQCBYRNRBHES-UHFFFAOYSA-N 477.590 3.903 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccc(OC)cc3)c(=O)c21 64817222 CHFLTNHTMZHLTL-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(C)ccc3OC)Oc3ccccc32)cc1 64986290 RDKATPCZJCEYNW-QHCPKHFHSA-N 468.531 3.607 0 40 JHAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117074 AYXDFWRNRNXBLS-QFIPXVFZSA-N 472.538 3.728 0 40 JHAB CS(=O)(=O)[C@](Br)(I)C(=O)c1ccc(Cl)cc1Cl 96518529 HZHSKMPCWDZVNW-SECBINFHSA-N 471.925 3.704 0 40 JHAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc1)n2C 100852846 ILURARGOQNRHIL-VBPMHHAGSA-N 473.620 3.656 0 40 JHAB COC(=O)c1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101266792 DNKFGSHKUNQSLI-OMJMRFRJSA-N 457.914 3.807 0 40 JHAB CCOc1ccc(NC2=C(C(N)=O)C(=N)[C@H](C(=O)Nc3ccc(Br)cc3)S2)cc1 102179179 JZZWFKOBGILJMI-QGZVFWFLSA-N 475.368 3.730 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 108828593 WXDSUBCUOASXIB-ZHALLVOQSA-N 486.590 3.740 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222578355 NUYGOXLDINSOJP-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N(CC)CC)cc3C)cc2)CC1 222818667 NNXXXPYXXJUHKM-UHFFFAOYSA-N 488.606 3.638 0 40 JHAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1C 223154802 LUGCPGFKEGCCFV-RPBOFIJWSA-N 461.635 3.794 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Br)cc3F)s2)cc1 223159903 YDZCMUHHQJYOPQ-UHFFFAOYSA-N 471.333 3.801 0 40 JHAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223194732 DTLLLJMWYIRVQU-DNQXCXABSA-N 465.598 3.706 0 40 JHAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223413580 LEUBXYDTUMGSAN-DHIUTWEWSA-N 459.579 3.584 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(F)c(F)c1 224532554 FGZAGEZLOOXFOL-UHFFFAOYSA-N 479.593 3.813 0 40 JHAB CC(C)(Cc1ccccc1)NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224854301 MFKJXLPMEZLGGB-XMMPIXPASA-N 464.587 3.922 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2ccccc2SC)S(C)(=O)=O)cc1 224880049 KBQAWDYROQLVJU-UHFFFAOYSA-N 450.626 3.712 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccc(F)c(F)c1 224892817 ZJDONNOFIAKSSL-UHFFFAOYSA-N 478.492 3.879 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2C)cc1 225254892 QRPWDHVVQUWVFL-LJQANCHMSA-N 452.532 3.674 0 40 JHAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@@H]3OC(C)(C)O[C@@H]3CC(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@@H]1C 252666860 CNYIRYYCTKRCHF-DRBDUHTPSA-N 475.626 3.653 0 40 JHAB biogenic,in-vitro CN(Cc1ccc(OCCn2cccn2)cc1)C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257200987 AFQZOKAHWFJTEY-IBGZPJMESA-N 473.499 3.824 0 40 JHAB COc1cccc2[nH]c(C(=O)N3CCC4(CC3)CO[C@@H]([C@@]3(C)CC[C@H](O)C(C)(C)O3)C4)cc12 257272188 NBJIZQYFEMQEQN-SGIRGMQISA-N 456.583 3.896 0 40 JHAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc4c(c3)ncn4C(C)C)C2)c2cnccc2n1 257317630 VKOPOBVSBVEMPE-AREMUKBSSA-N 458.566 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)Cc2ccccc2)cc1 260830671 PPXWMRWOMRQSSP-LJQANCHMSA-N 450.560 3.864 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 260895253 JKRAOFVHYIPVHV-GOSISDBHSA-N 464.031 3.715 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)cc(C(=O)OC)c1 408603163 FSLWNRYHXGLQLK-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 408625973 XPZMXHZSSQAYEZ-GOSISDBHSA-N 453.004 3.607 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5)C4)cc3)C(=O)[C@H]2C1 408644349 SSPHVRWZOINZGL-TZYHBYERSA-N 458.514 3.799 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1 408661968 WOEXGVINYHNBPO-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)CC1 408701993 IUDTWWBASXXOQB-UHFFFAOYSA-N 492.041 3.732 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1F 408920625 KRVVFZOEQHIKBG-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)c1 409138921 JXNJYLINSKZIDN-INIZCTEOSA-N 481.578 3.604 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O 409230727 FUYJWYKKNBJCAD-CXUHLZMHSA-N 478.730 3.902 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(c2ccccc2F)CC1 409234976 BOOHETZSXPGVPV-UHFFFAOYSA-N 495.620 3.628 0 40 JHAB C[C@]1(c2ccc(CNC(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)cc2)NC(=O)NC1=O 523195126 ANJUUZIAIDQUSX-PCRLUNPGSA-N 480.568 3.838 0 40 JHAB O=C(Nc1ccc(-n2ccnn2)cc1)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 524021432 AGOWCVXRXWITCX-LJQANCHMSA-N 458.444 3.771 0 40 JHAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3c(c1)n(C)c(=O)n3C)c1cn(CC(C)C)c3cccc(c13)N2 524732157 ZOUZXTSOOKFDAA-DEOSSOPVSA-N 483.572 3.688 0 40 JHAB biogenic O[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCN3CCCCC3)cc2)C1 585272147 LOVAIUUPJJPJDT-AREMUKBSSA-N 475.029 3.847 0 40 JHAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccccc2Cl)CC(=O)N1 643558438 DJNULHYQFRIVBG-HNNXBMFYSA-N 478.376 3.543 0 40 JHAB CCc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 903724 CYVCYJGKQXQODD-UHFFFAOYSA-N 464.545 3.524 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1 2217569 FHEIAQXJHLNLTK-DDYRAIOVSA-N 459.354 3.715 0 40 JHAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 2647008 FIOPDQAMONLCJK-NRFANRHFSA-N 453.296 3.783 0 40 JHAB CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)c1ccccc1OC)C(F)(F)F 3629227 HNTOWHISXWXIAT-QFIPXVFZSA-N 468.472 3.738 0 40 JHAB Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCCCC1 5941904 WDFDYFQOSSRKDG-UHFFFAOYSA-N 456.593 3.844 0 40 JHAB aggregator CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2[nH]1 6153387 QCONSLAYENGCTG-NRFANRHFSA-N 472.636 3.962 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 8755533 SWNSKZKSRILJMR-DHLKQENFSA-N 463.534 3.876 0 40 JHAB COC(=O)[C@@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1)C(C)C 8764350 QNLKVTPTDHEDAI-ZEQRLZLVSA-N 486.565 3.576 0 40 JHAB biogenic Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)n[nH]2)c(O)c1 8845582 QXKOZBSRILLBIJ-AWEZNQCLSA-N 466.563 3.802 0 40 JHAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)cc1 8922322 ULLJSRQQRATQMB-UHFFFAOYSA-N 463.442 3.846 0 40 JHAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCc1ccc(Cl)cc1 8924520 FXVRLUQZVFMUKM-UHFFFAOYSA-N 461.949 3.732 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cc(-c2cccs2)nc2ccccc12 9090723 LVVWEFHWZVNYKC-UHFFFAOYSA-N 495.582 3.942 0 40 JHAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OCC(N)=O)cc2)n1 9240589 APJUYSYRNGYEEZ-JOCHJYFZSA-N 475.888 3.764 0 40 JHAB COc1ccccc1Nc1ncccc1C(=O)OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C 9249003 KOZFLSNBEZNTOI-SFHVURJKSA-N 497.573 3.651 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)N2CCCCC2)cc1 9257733 FDKYNXPFUJETHC-VWLOTQADSA-N 497.617 3.724 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2c(C)cc(C)cc2C)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 9408180 LJFCNIGFXAKNFN-SFTDATJTSA-N 471.648 3.942 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)C1 9467738 UYMUUXFSVKFNQJ-IFMALSPDSA-N 472.994 3.532 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(=O)n(Cc2ccccc2)n1 9492383 GORZQPMXQWCIAU-UHFFFAOYSA-N 494.960 3.998 0 40 JHAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)N1CCC(c2ccccc2)=N1 9588005 QNRNKQMEUQAGQZ-UHFFFAOYSA-N 498.612 3.989 0 40 JHAB CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccccc3I)c2)nn1 9626953 PEYHIVKDSJHMSK-UHFFFAOYSA-N 493.326 3.794 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 9631180 RMYZBPBWBLAFPU-UHFFFAOYSA-N 491.616 3.586 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)NC(C)(C)C2=O)cc1 9646496 PAVWSPQSALRJFZ-HSZRJFAPSA-N 470.529 3.857 0 40 JHAB Cc1ccn2c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c(-c3ccccc3)nc2c1 9726199 AKYCPICXPUHSGO-UHFFFAOYSA-N 476.558 3.583 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCN(c2ccc(F)cc2)CC1 9876428 LLBIDMOSIQVTCT-UHFFFAOYSA-N 457.600 3.845 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974435 VGMZMKVMQNRTAW-OAHLLOKOSA-N 467.385 3.806 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)CCn3cnc4c(cnn4C)c3=O)cc12 11503787 VFFUQPVNBYYPOJ-UHFFFAOYSA-N 486.484 3.716 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc4C3)c12 11696091 IYLYBXNDEXFSNF-JOCHJYFZSA-N 486.597 3.965 0 40 JHAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1cccc(I)c1 12349826 BWPOGIOOPLYFDY-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB CCN(Cn1nc(Nc2cccc(Br)c2)sc1=S)[C@@H]1CCS(=O)(=O)C1 12521829 DFBLMXMOYLIOCZ-CYBMUJFWSA-N 463.448 3.647 0 40 JHAB O=C1CN(C(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)c2ccccc2N1 12542832 NLRSBJOUOCUWQT-UHFFFAOYSA-N 468.970 3.598 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H](c1ccco1)N1CCCC1 12587881 CRUCMOFVBXQTJB-UPVQGACJSA-N 469.607 3.689 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(OCC(F)(F)F)cc2)C(C)C)cc1 12731409 DKVNVQURBSGCPS-IBGZPJMESA-N 458.502 3.555 0 40 JHAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OCC(F)(F)F)cc1 12757488 VKYAZIYTYIUVAN-UHFFFAOYSA-N 486.512 3.992 0 40 JHAB C[C@@H](NC(=O)CNC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2 12939145 VXZZEYWKRJDEDD-BUBBNXEVSA-N 466.363 3.742 0 40 JHAB Cc1nc2sc(-c3ccccc3)cc2c(=O)n1CC(=O)N(C)C[C@@H]1COc2ccccc2O1 13016587 XNNUDUHQFNOTRH-GOSISDBHSA-N 461.543 3.732 0 40 JHAB CCN(CC)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1 13063515 CRVUPKSDGVTHGK-QFIPXVFZSA-N 462.571 3.877 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)Nc3ccc(C)cc3)c3ccccc3)CC2)cc1 13117412 SYXGYPKLJGJUOI-AREMUKBSSA-N 491.613 3.884 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 13585151 ZZKAFKIJRZEIKZ-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB Cc1c(CC(=O)NCCN2CCOCC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13626739 GXXNMDSZSVRUQI-UHFFFAOYSA-N 464.493 3.645 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c(C)c1 13670702 KKIWFUZYHIGUHM-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)CC)CC2)cc1Cl 14276887 BNBUQGNHEUNJPI-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1nc2c(s1)CCC2 15636613 JOEAIUDUCBQVBS-UHFFFAOYSA-N 455.561 3.644 0 40 JHAB CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2s1 15771632 HWDFYTXNXWUBDN-UHFFFAOYSA-N 498.948 3.741 0 40 JHAB Cc1ccc(-n2nnnc2-c2cnc(NCC(=O)O)nc2-c2cccc(C(F)(F)F)c2)cc1 16311581 QQMHUFMXHNIWJG-UHFFFAOYSA-N 455.400 3.610 0 40 JHAB Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1NC(=O)c1ccco1 17360485 FRAZAMZOWMQHBY-UHFFFAOYSA-N 469.519 3.583 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 19856923 DUEQOLQNYMDYQE-UHFFFAOYSA-N 467.566 3.922 0 40 JHAB CCN(c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938019 SXKPDKJJEJQGRM-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C 20109175 SGTYAJQJKYKOEG-UHFFFAOYSA-N 462.594 3.579 0 40 JHAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20219648 YRQDHWKSYUIWAN-DEOSSOPVSA-N 462.546 3.849 0 40 JHAB CCOc1ccc(CCC2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)cc1 22131109 WDSLYIJOFPPEOM-UHFFFAOYSA-N 450.626 3.639 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1 22536514 CONNCIFGINOMSW-HOCLYGCPSA-N 454.951 3.766 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2c(Cl)cccc2Cl)cc1 22707437 QWZAJYVOBKSYTB-MRXNPFEDSA-N 471.406 3.788 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)c1C 22785254 NMOJXIOFCJPAJY-HHHXNRCGSA-N 494.636 3.966 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@H]2CCCN(c3ccc(-c4cccs4)nn3)C2)n1 23142926 JVAIDWVIDSHHQQ-AWEZNQCLSA-N 457.581 3.622 0 40 JHAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cs2)cc1 23425468 KWYJFIBHJMTCBN-UHFFFAOYSA-N 461.584 3.854 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)cc1F 23693477 AAQSHGSNNOLWHZ-UHFFFAOYSA-N 485.581 3.750 0 40 JHAB COc1ccc(-n2c(SC[C@H]3CNC(=O)O3)nc3sc4c(c3c2=O)CCCCC4)cc1 24752854 SVNUMWPGPICEEG-OAHLLOKOSA-N 457.577 3.925 0 40 JHAB COc1ccc(/C=C/C(=O)Oc2ccc(Oc3ccccn3)cc2)cc1S(=O)(=O)N1CCOCC1 24979198 VQMMHFPCCLNUJS-WUXMJOGZSA-N 496.541 3.522 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC(c2nnc3ccccn23)CC1 25963905 OXPQTGYPTFESGV-UHFFFAOYSA-N 453.550 3.881 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)C[C@@H](C)O5)on3)cc2)n1 27749646 YSGIQCBRNFPECO-OAHLLOKOSA-N 491.529 3.817 0 40 JHAB NC(=O)N[C@@H](CC(=O)NCCOc1ccc2ccccc2c1)c1cccc(Br)c1 30447026 ZJBIDJIWNHRQFX-FQEVSTJZSA-N 456.340 3.897 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)OCc2nc3c(C)cccc3c(=O)[nH]2)[C@@H]1c1ccc(OC)cc1 32830130 IOUVYWGOQDDEFH-RDPSFJRHSA-N 463.534 3.673 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 32966600 HHMFPCLZFDFHPU-UHFFFAOYSA-N 458.946 3.690 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4cccc(C(=O)O)c4C)c3C)C2=O)o1 35127309 PZMIIHLLZLHZCM-ODLFYWEKSA-N 477.473 3.573 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccccc3)n2)cc1 35682973 PMNJGPTUGGFYOZ-HXUWFJFHSA-N 490.585 3.705 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)[nH]c(=O)c2c1C 36697681 BIYKOMTWKNFGHK-FUHWJXTLSA-N 456.637 3.614 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)N[C@H]3CCN(Cc4ccccc4)C3)[nH]c(=O)c2c1C 36697683 BIYKOMTWKNFGHK-WMZOPIPTSA-N 456.637 3.614 0 40 JHAB O=C(Cn1c(=O)oc2ccccc21)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1 38535199 CSIVXZKPCCBFHG-UHFFFAOYSA-N 458.440 3.902 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(Cc3ccc(F)cc3)c12 39556698 BLVQRPNXDWEDGZ-MTJSOVHGSA-N 465.550 3.964 0 40 JHAB COC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1 41086145 BHFMTZSTFQOTDV-UHFFFAOYSA-N 482.547 3.577 0 40 JHAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)cc(OC)c1OC 41158203 NOHBBXPKHOQZDV-MRXNPFEDSA-N 498.557 3.941 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Cl 44900912 WYTKNRBTJPYHQJ-UHFFFAOYSA-N 489.775 3.684 0 40 JHAB COc1cc(OC)cc([C@@H]2[C@@H](Oc3cc(C)ccc3C)C(=O)N2CCCCN2CCOCC2)c1 48237029 OSAZOKCTJUPATA-CLJLJLNGSA-N 468.594 3.764 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)ncn3n2)cc1 49004290 APSYMOXFTYSHQO-UHFFFAOYSA-N 493.321 3.818 0 40 JHAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccs3)CC[C@H]1CC(=O)O)=NCC2 49590403 NUMPLBKVAAPNHE-RDJZCZTQSA-N 456.564 3.754 0 40 JHAB biogenic,in-vitro O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1)Nc1ccc(F)cc1Cl 51316810 NOMQSMMWFYITBS-UHFFFAOYSA-N 465.844 3.910 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 57363098 QWXAXDBNYHTFLI-UHFFFAOYSA-N 475.637 3.907 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478444 PNFGLWRIZMCVHR-VWLOTQADSA-N 462.594 3.551 0 40 JHAB CCCN1CCC(NC(=O)c2ccc(-n3ncc(C(=O)OCC)c3C(F)(F)F)cc2)CC1 58773777 ONBHLHMFSVVSQH-UHFFFAOYSA-N 452.477 3.672 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 59475259 OVAZXVJTDCCBPT-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB CC(C)[C@@H](NC(=O)Cn1nnc(-c2ccccc2I)n1)c1ccc(F)cc1 62591907 UPMQJXILNMSUCH-GOSISDBHSA-N 479.297 3.597 0 40 JHAB CNS(=O)(=O)c1cc(-c2nn([C@@H](C)C(=O)Nc3cccc(C)c3)c(=O)c3c2CCCC3)ccc1C 64580147 GCVINIOLGCUBLA-SFHVURJKSA-N 494.617 3.514 0 40 JHAB COc1ccc(CCn2c(=O)c3sccc3n3c(=O)n(Cc4ccccc4Cl)nc23)cc1OC 64946355 SPTWMEDURNBJLM-UHFFFAOYSA-N 496.976 3.834 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100786932 XDVDTNLLGKCZCX-CZMJJLGFSA-N 469.585 3.630 0 40 JHAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1Br)n2CC(=O)OC 100876140 HTNRKTCIRLTVHS-XDOYNYLZSA-N 477.336 3.556 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@H]1CCCN12 103507578 AYRAODBRFZDFIE-DFIMXKNXSA-N 451.526 3.685 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1 111882299 BPTHWEUNLRCFMC-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1Cl 216432214 GZSGKWHMVLTKBF-GFCCVEGCSA-N 489.377 3.972 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1ccc2ccccc2c1 223608180 YTYLEKLKDQACRM-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 224130519 GWCDJJBTOBNGID-UHFFFAOYSA-N 464.893 3.628 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224753129 GJWYRCFMOPLUFQ-NRFANRHFSA-N 487.666 3.828 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 224764787 VABVTJFWMDARBJ-HSZRJFAPSA-N 460.546 3.801 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1OC 225288469 RWJSCONWSDCZDY-DHIUTWEWSA-N 465.579 3.797 0 40 JHAB CN(c1cccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1)S(C)(=O)=O 225579766 OKXZUSCNNNZKMF-UHFFFAOYSA-N 453.967 3.726 0 40 JHAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(CC(=O)Nc3nncs3)[C@H]1CCCCC(=O)N2 257320755 VYLWWUMWTJAOQL-FTRWYGJKSA-N 467.517 3.760 0 40 JHAB Cc1ncsc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257332764 XYOCYCXKKBCQAJ-UHFFFAOYSA-N 491.057 3.570 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 260731028 CAJDIGHKVURVHW-CVEARBPZSA-N 463.397 3.828 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1Cl 408579444 NLFZUWFMOPTUMW-QGZVFWFLSA-N 481.936 3.928 0 40 JHAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1 408594788 PHIZJNBVWTYFBZ-CQSZACIVSA-N 455.374 3.789 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(Br)cc1)S(C)(=O)=O 408624246 RYAGOQRLWBBOMQ-UHFFFAOYSA-N 461.765 3.511 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1 408636653 SCAZNNJGSOYTPC-UHFFFAOYSA-N 482.558 3.686 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)c1 408642337 OCNCBGPDWUSQEN-COPCDDAFSA-N 458.514 3.718 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@H]21 408662109 MWMWNQGLQCPYBE-FNXXIHLHSA-N 452.894 3.837 0 40 JHAB COCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409006170 YGJCTEDNRGVPMZ-UHFFFAOYSA-N 465.786 3.600 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccccc2)cc1OC 409009259 CNIKBQRSMDDRQR-UHFFFAOYSA-N 460.596 3.734 0 40 JHAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)CC1 409358836 LPRJDBZRTCBABH-UNOMPAQXSA-N 454.504 3.940 0 40 JHAB CCc1ccc(S(=O)(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1 585269081 FTQHISXRBHDKSP-JOCHJYFZSA-N 450.988 3.628 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3nccs3)cc2OCCCCCN1 643573572 YWGDIVJKYMIUJC-UHFFFAOYSA-N 492.645 3.797 0 40 JHAB COC(=O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 686539 QMFFOSXHBVKYRN-OVCLIPMQSA-N 465.687 3.752 0 40 JHAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(F)cc2)cc1 933283 CEGIOIKKEBNYRU-UHFFFAOYSA-N 488.606 3.700 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)c1 1339475 ZTZAASRKSLMSLL-SANMLTNESA-N 480.528 3.819 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccccc2I)c(C)n1C[C@H]1CCCO1 3537762 GVKXLDNGRSAUCT-OAHLLOKOSA-N 467.303 3.928 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 4647626 NSFGUMVDIWOYCK-GOSISDBHSA-N 490.585 3.776 0 40 JHAB COc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 4647784 TYICFQSIBREQOY-CQSZACIVSA-N 490.484 3.958 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(OC)cc1 6078363 OFGMKTLMQDQREQ-UHFFFAOYSA-N 482.606 3.806 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1 8396205 LZQHDPREWFVHNX-YMFQVDJJSA-N 468.600 3.647 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 8586254 GGNAEMSQXQYFTF-ZCYQVOJMSA-N 488.592 3.704 0 40 JHAB O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(F)c(Cl)c1 8597563 RDDSIHBVIPXGMX-HSZRJFAPSA-N 470.909 3.640 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 8721470 NRLMZZKLXDEBIP-UHFFFAOYSA-N 470.643 3.922 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)n1 9216728 ZTAFQJYFXYHUAX-MHZLTWQESA-N 479.544 3.696 0 40 JHAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1 9278092 BSGAXEUFALSEDS-UHFFFAOYSA-N 476.846 3.656 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 9377815 WAWNVQGPCHUDMP-MUUNZHRXSA-N 499.523 3.750 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)N(C)[C@H]1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9378173 XVWYBXQLCARLFP-DEOSSOPVSA-N 499.615 3.744 0 40 JHAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 9411716 KWSMXDVZYQQCJX-UHFFFAOYSA-N 470.982 3.550 0 40 JHAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-n2ccnc2)cc1 9440010 RCNZBGGWOAEYBF-LJQANCHMSA-N 452.580 3.928 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCc2ccccc21 9466086 PAFHKPQFQJJWJO-NRFANRHFSA-N 468.619 3.968 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(Cc2cccs2)n1-c1ccccc1 9469950 IOKBTUKOGUMHIR-UHFFFAOYSA-N 482.612 3.856 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)ccc1C 9493757 ZXLAQWVNUJZUSN-UHFFFAOYSA-N 470.922 3.897 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 9549524 BLYBELKVUSFIFD-UHFFFAOYSA-N 487.585 3.910 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 9609943 LSAZBDVXQCTZLT-VWLOTQADSA-N 459.458 3.613 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 9713593 PLKIMEQCLNASOS-UHFFFAOYSA-N 463.559 3.643 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1 9782989 ZWXUQAAWNGBZKK-UHFFFAOYSA-N 476.968 3.971 0 40 JHAB Cn1cc(C(=O)Nc2ccc(Br)cc2F)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 9819983 ATPNTRVSJWQCLV-UHFFFAOYSA-N 491.704 3.825 0 40 JHAB O=C(COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1)NCc1ccc2c(c1)OCO2 9952027 IAEGRUURUDKZDU-UHFFFAOYSA-N 455.470 3.527 0 40 JHAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1Cl)c1ccccc1 9974369 UOSRTTBJFVQWJI-PMACEKPBSA-N 467.861 3.814 0 40 JHAB Cc1ccc2nc(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)cc(=O)n2c1 10058350 NLCDHFORWLUVNR-UHFFFAOYSA-N 460.563 3.699 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 10077859 UZSRTGWEXXVXAS-UHFFFAOYSA-N 454.504 3.585 0 40 JHAB CNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCC3 10134779 IACOZCUHBWPBSC-ZDUSSCGKSA-N 456.593 3.571 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)N(C)C 10136958 CZFIVPHNCHPGQT-HXUWFJFHSA-N 467.639 3.952 0 40 JHAB CC(C)c1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)nn1[C@H]1CCS(=O)(=O)C1 11997206 OKAGTEDYJVMCAD-KRWDZBQOSA-N 456.568 3.527 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)C1 12508180 HFYCOCVFTPJRPL-GGUMNFRJSA-N 479.552 3.696 0 40 JHAB O=C(OCCOc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12521430 ZROPSKIQCFUAPU-UHFFFAOYSA-N 487.921 3.546 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cccc(-n3cccc3)c2)c(=O)[nH]c1=O 12521917 XKYNHKOGVZIUQG-UHFFFAOYSA-N 487.560 3.565 0 40 JHAB CCCc1cc(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)[nH]n1 12560349 NTNDDIHEAATCHD-LJQANCHMSA-N 482.562 3.976 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12571234 LIIWUKWUYKQXSU-UHFFFAOYSA-N 458.565 3.642 0 40 JHAB CCCn1nnnc1Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O 12614000 DXUKEQNFKPLFMR-UHFFFAOYSA-N 455.613 3.617 0 40 JHAB COc1ccccc1NC(=O)C(=O)N(c1cccnc1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1 12641918 RBSDCPTYLMRWBB-JOCHJYFZSA-N 460.534 3.718 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)Cc3cccs3)cc2)C[C@@H](C)O1 12733054 SDMQHFLJAFIHKV-HDICACEKSA-N 474.604 3.982 0 40 JHAB CN(C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 12761039 QXOHHVOADGFYSW-HXUWFJFHSA-N 450.564 3.776 0 40 JHAB CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccc(Cl)c1 12795463 BRAMZGDFUDPVCD-LJQANCHMSA-N 491.038 3.931 0 40 JHAB CC(C)c1ccc([C@H](O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13014385 AORKKJAMUCZYKE-OAQYLSRUSA-N 456.530 3.869 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3SC)CC2)cc1 13031893 ZVMVEGKDCHMJOZ-GOSISDBHSA-N 461.653 3.867 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 13073068 XKDTUGVBOCTNAQ-WAIKUNEKSA-N 488.587 3.528 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc3n(CC(=O)NC4CCCCC4)c4ccccc4n23)C1 13085661 LPNPAFPCWMWCJP-QZTJIDSGSA-N 482.654 3.730 0 40 JHAB Cc1nn(CC(C)C)c(Cl)c1C(=O)NCCCNC(=O)c1c(C)nn(CC(C)C)c1Cl 13140079 LUKDBWQPGMQABS-UHFFFAOYSA-N 471.433 3.865 0 40 JHAB COC(=O)c1sc2nc(CSc3nnc(-c4ccccc4Cl)n3C)[nH]c(=O)c2c1C 13148482 NGVDNPBJJHHVSJ-UHFFFAOYSA-N 461.956 3.821 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13504677 HETSOYCYELCJIZ-SANMLTNESA-N 488.567 3.789 0 40 JHAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1NS(=O)(=O)c1ccccc1 13678231 CUFOBEONFOSGTE-UHFFFAOYSA-N 499.614 3.833 0 40 JHAB CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1ccccc1 13750946 HBXZLCSQHUZPEB-XQNSMLJCSA-N 450.516 3.878 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)cn2N)c1 14084557 VNBUDQWZQGMFIW-UHFFFAOYSA-N 493.614 3.820 0 40 JHAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2 14109820 REQNUQJVXVUINT-QHCPKHFHSA-N 458.580 3.760 0 40 JHAB Cc1c(C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3 14236953 NKVVNANRPMITQM-IBGZPJMESA-N 451.548 3.623 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1ccccc1 14242960 PMFKITSBJPLVLZ-LIRRHRJNSA-N 461.540 3.658 0 40 JHAB Fc1ccc(-c2nnn(CN(Cc3nnc(-c4ccccc4Br)o3)C3CC3)n2)cc1 14248645 APWCGXAANKXKMM-UHFFFAOYSA-N 470.306 3.914 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 14412028 HMWTZAQOINFJTI-UHFFFAOYSA-N 495.601 3.977 0 40 JHAB CC(C)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 14939359 ZCHIJOWBNFNLGO-UHFFFAOYSA-N 495.995 3.749 0 40 JHAB Cc1[nH]c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cc2c1C 15931965 BOZSQLLHUPAURH-UHFFFAOYSA-N 465.497 3.950 0 40 JHAB Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3\SC(=S)N=C3O)c(=O)n2c1 16741563 KAEKSOYQJYZJHY-UYRXBGFRSA-N 477.615 3.654 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992802 HXPRMZPJFUKKQS-IBGZPJMESA-N 482.606 3.647 0 40 JHAB CSc1cccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)c1 17051076 NIJBGHBQICKXFX-UHFFFAOYSA-N 456.589 3.967 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)cc1 18217397 VZMCOCKHHDOTAH-UHFFFAOYSA-N 493.629 3.582 0 40 JHAB O=C(Nc1ccccc1C(=O)OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1 19027916 MUXUZQOOFYWYAW-UHFFFAOYSA-N 461.493 3.584 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc(NC(=O)c3cccs3)c1)CC2 19354031 FIMRUXLJFBWENF-UHFFFAOYSA-N 480.542 3.759 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 19867797 PLWXQOMFHZQTRK-UHFFFAOYSA-N 471.623 3.705 0 40 JHAB Cc1ccc(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(F)c(Cl)c2)C(=O)CS3(=O)=O)cc1 20577250 LZECCBDGXOPMSE-XMMPIXPASA-N 484.936 3.949 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233640 OZBQMSLIZOVUFG-UHFFFAOYSA-N 486.521 3.596 0 40 JHAB O=C(CCN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)Nc1ccccc1 22912096 VPOGURFRJXKURB-UHFFFAOYSA-N 468.907 3.944 0 40 JHAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 22926660 SQLMPKOUAVWDEZ-XMMPIXPASA-N 473.602 3.562 0 40 JHAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC[C@H](c1cccs1)N1CCOCC1 23907785 SCVHELBATSOUKX-JOCHJYFZSA-N 450.560 3.548 0 40 JHAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1 24609788 HPBBPYSIRSDNJT-UHFFFAOYSA-N 464.628 3.726 0 40 JHAB O=C1CN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c2ccccc2N1 26108780 UYGVEMMUKLYWDN-UHFFFAOYSA-N 482.389 3.521 0 40 JHAB Cc1ccc(-n2cnnc2SCC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1C 26740613 IGYGTBLZHRVZQW-OAQYLSRUSA-N 450.543 3.755 0 40 JHAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c12 27985076 LUXONSVLTHCTRV-UHFFFAOYSA-N 468.564 3.664 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCn2c1nc1ccccc12 29375071 XSLVDMMYWFIFHX-UHFFFAOYSA-N 452.580 3.580 0 40 JHAB O=C(CNc1ccccc1C(=O)NCCc1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 32638426 LUSTYGWDOIRHIL-UHFFFAOYSA-N 474.952 3.944 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)C2=O 32738106 FZDAUGDJQXGIEM-QKKBWIMNSA-N 452.477 3.745 0 40 JHAB Cc1nn2c(nnc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396001 QWMASWVHLIZSNX-IBGZPJMESA-N 459.893 3.936 0 40 JHAB COc1ccccc1NC(=O)N1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 43962170 QVLWTWGXCMYCLP-UHFFFAOYSA-N 488.429 3.742 0 40 JHAB Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc6c(c5)OCO6)n4ccn3n2)cc1 45971335 WAGKLLCIGWWYBN-UHFFFAOYSA-N 458.503 3.812 0 40 JHAB COc1ccc([C@@H](NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1 57292147 FZNXKZSZWVCQKL-SANMLTNESA-N 479.602 3.797 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(C)ccc3OC)Oc3ccccc32)cc1 64986291 RDKATPCZJCEYNW-HSZRJFAPSA-N 468.531 3.607 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3c(F)cccc3F)Oc3ccccc32)cc1 64986323 RTUQIPPPWLWYOG-FQEVSTJZSA-N 460.458 3.568 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(OC)c(OC)c3)Oc3cc(C)ccc32)cc1 64986384 GAVQEODRYHVPAR-DEOSSOPVSA-N 498.557 3.616 0 40 JHAB CS(=O)(=O)c1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)cc1 67898728 WMXMFJXSORAGND-FQEVSTJZSA-N 481.496 3.952 0 40 JHAB biogenic,in-vitro Cc1ccc(CN(CCN(C)C)S(=O)(=O)c2ccc(Br)cc2Br)o1 71972681 MTRFQECUKJJNEG-UHFFFAOYSA-N 480.222 3.866 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCCn3nccc3C)cc1)CC(O)=N2 72404829 OFZBKYGUUKUAPZ-SFHVURJKSA-N 469.509 3.555 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 89825851 YAANULRECVSBTQ-HSZRJFAPSA-N 471.529 3.651 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccc(O)cc4oc3=O)cc2)cc1 98086457 UTWQWMALXKLFEK-UHFFFAOYSA-N 450.472 3.860 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1cccnc1)O2 98087175 WDFZBEWWSLXWQG-JOCHJYFZSA-N 451.548 3.974 0 40 JHAB COc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1OC 101196339 XECLYMOVOSKJBZ-WFXMLNOXSA-N 458.580 3.512 0 40 JHAB O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 113949400 ILGINSAXZNXFEX-UHFFFAOYSA-N 473.339 3.908 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 138807769 YWVWBXYRUVVJKV-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222431489 VRABTKXBTOSLIR-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 222990434 MKTZUADPKQKSNM-IBGZPJMESA-N 460.530 3.700 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1C(C)C 223324078 DGDKOWRCAWONAI-QGZVFWFLSA-N 465.591 3.756 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223763244 FMORIKMVSZJWBU-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224273611 YGLRETAJWALVBG-VXNXHJTFSA-N 479.621 3.502 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1C 225391717 OKZBMFVOIVFWTQ-RTWAWAEBSA-N 455.609 3.586 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@H]3O[C@@H]21 257234951 GVTMBFJXEGBPOX-WOGCAUNOSA-N 491.588 3.620 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)n2)nc1 257253907 KATJUUKVQWLSFH-JOCHJYFZSA-N 498.587 3.524 0 40 JHAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCCN3CCCC3=O)CCOCC2)cc1 257343392 ZSVNBKVFRKTYHA-UHFFFAOYSA-N 468.569 3.969 0 40 JHAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@H](C)C2)n1 260735072 FGUXDLGKPROWSC-IBGZPJMESA-N 453.660 3.736 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260944092 JBGZNIOJCSQKKP-YADHBBJMSA-N 487.666 3.710 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C(C)C 260953238 ZLSVPSSGYOJAQZ-ROUUACIJSA-N 490.622 3.930 0 40 JHAB O=[S@](O)c1cc(-c2ccc(Br)c(S(=O)(=O)O)c2)ccc1Br 390823122 SXMGIBZFCIOVEF-UHFFFAOYSA-N 456.133 3.706 0 40 JHAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1 408591745 KBHJWSYXOFBSBK-QHCPKHFHSA-N 454.979 3.815 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1 408614246 ADMONLPOYMOKTQ-IBGZPJMESA-N 471.513 3.645 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 408615189 NADSKUMFJMOIIU-GOSISDBHSA-N 461.493 3.756 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408646662 VWYJUZZNGMUIHE-SJQPQTGYSA-N 484.552 3.882 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c1 408664873 PPOAXDCFCJFRGN-INIZCTEOSA-N 488.496 3.857 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408673092 WHWNPDJYTZOIJD-ZYSHUDEJSA-N 466.921 3.978 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Cl 409019653 KBWFDYIYEFLUPI-XSFVSMFZSA-N 471.966 3.734 0 40 JHAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)NC[C@H]3CCCO3)c12 409128342 IWLWXFBGYVWHLI-HDOAHBKWSA-N 455.580 3.944 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)cc1 409128385 IGBJIHUAYHPRLK-GFCCVEGCSA-N 451.704 3.637 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)cc1 409153968 NCSJBNHXNAHROG-UHFFFAOYSA-N 481.622 3.927 0 40 JHAB CCOc1cc(CN(C)C[C@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCCN1CCOCC1 585271361 FLPRNCYWVQTTFW-VWLOTQADSA-N 495.664 3.861 0 40 JHAB CC1CCN(c2ccc(C(=O)Nc3nc4ccc(S(=O)(=O)N5CCCC5)cc4s3)cn2)CC1 589980717 WDRAWOPGZDOGQJ-UHFFFAOYSA-N 485.635 3.964 0 40 JHAB O=C1CN2CCN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594540 JYKFSTIPTKIKEU-QGZVFWFLSA-N 497.477 3.715 0 40 JHAB O=C(Nc1ccccc1Cl)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596372 BEOZILOJOSSKMX-UHFFFAOYSA-N 450.930 3.892 0 40 JHAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)COc4cccc5cccnc45)CC3)CO2)O1 2037850113 YQXKPSPRVZIEAK-AOJNWGRGSA-N 468.594 3.720 0 40 JHAB C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4C 603253 XNXXZRQPTAQILV-PYGUQFFJSA-N 477.605 3.681 0 40 JHAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 2290993 VUZSCMSBCRJVNV-UHFFFAOYSA-N 487.626 3.585 0 40 JHAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1 2689861 BWYWEAHAYMIJSK-UHFFFAOYSA-N 458.445 3.782 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 3067261 YNJYCPHMDHGCHP-IBGZPJMESA-N 468.575 3.819 0 40 JHAB O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1 3243972 MCSJSVHDTYHDFR-HSZRJFAPSA-N 482.533 3.686 0 40 JHAB O=C(Cn1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O)NC1CCCCC1 3407754 ZITVATQPOUAROK-UHFFFAOYSA-N 493.629 3.688 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccc2O)CC1 3477198 GUYHPFWXOAUIFG-UHFFFAOYSA-N 498.004 3.759 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3OC)cc2)CC1 4121815 LPOVYZFWGCGECN-UHFFFAOYSA-N 454.596 3.579 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCCCC2)cc1 6300850 MIDTYNOBNOPHKF-DEOSSOPVSA-N 458.566 3.764 0 40 JHAB Cc1cc(C)c2cc(CN(CCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)c(O)nc2c1 8716828 JDAHORHLNSAIED-DEOSSOPVSA-N 478.572 3.923 0 40 JHAB Cc1nc2cc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@H]3CCS(=O)(=O)C3)ccc2o1 8965655 YYMUSCQOFFNPCZ-INIZCTEOSA-N 465.535 3.679 0 40 JHAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1 9089160 RTHZCPKHDAWJOV-UHFFFAOYSA-N 486.359 3.802 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9217995 JFAAZPMBYINLOD-MHZLTWQESA-N 486.503 3.800 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)CC1 9245141 LGEDXEQPSQULFX-UHFFFAOYSA-N 493.633 3.717 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)NC(=O)N[C@@H]1C 9284665 MMRPDQKJYJIGIM-CYBMUJFWSA-N 487.969 3.850 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(Cl)cc(Cl)c1)n2C 9338148 RMHXYNJWEPICCL-UHFFFAOYSA-N 455.367 3.702 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)N2CCCC2)cc1 9387874 WMMHDSGGELMWFO-JOCHJYFZSA-N 466.969 3.770 0 40 JHAB CC[C@H](Sc1nc2nccnc2c(=O)n1Cc1ccccc1)C(=O)Nc1cccc(OC)c1 9405106 OVAAHALPEIOZAH-IBGZPJMESA-N 461.547 3.753 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 9417059 QRLWYRRCHYIKEQ-FCHUYYIVSA-N 476.602 3.916 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)c2)C1 9439685 LLZGEJWZCQTFHZ-MRXNPFEDSA-N 496.988 3.715 0 40 JHAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c(C)c1 9519679 NVTJIETWEYATQD-UHFFFAOYSA-N 467.591 3.683 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 9545152 OMDOXDGBVUJGGZ-JHJJEEEUSA-N 481.014 3.546 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccccc1C(=O)NC[C@@H]1CCCO1 9780441 SYHFDZMWTNKXBX-IRXDYDNUSA-N 452.580 3.837 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1 9815618 JBCQFYBDDKNUIR-NDEPHWFRSA-N 482.540 3.969 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1 9815628 JBCQFYBDDKNUIR-MUUNZHRXSA-N 482.540 3.969 0 40 JHAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 9899182 VLCWOFXFKSUOFX-UHFFFAOYSA-N 460.559 3.720 0 40 JHAB O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3c(Cl)cccc3s2)CC1 10187105 OYSCBYLZISHAAE-OAHLLOKOSA-N 497.067 3.513 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC 10363653 ZIPKCKJAUCRVPT-UHFFFAOYSA-N 486.565 3.782 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1C 10442895 YGZMUPQDOJXANF-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 10994516 FGLQQPDDXGQSEC-UHFFFAOYSA-N 474.529 3.714 0 40 JHAB O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)Nc1ccc(Br)cc1 12360269 ISMWHQIINIQWEF-UHFFFAOYSA-N 455.337 3.858 0 40 JHAB CC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccccc3)c2=O)CCCC4)CCO1 12391131 MHZKSFRNCQRALM-SFHVURJKSA-N 481.618 3.550 0 40 JHAB CC[C@H](C)N(C(=O)CSc1nc2ccccc2n1CCC(C)C)[C@H]1CCS(=O)(=O)C1 12520012 QXGRBOLWMFEHJQ-ROUUACIJSA-N 451.658 3.989 0 40 JHAB CCCn1c(-c2cc(Br)ccc2F)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12551205 FOELFSDRPGQWCG-UHFFFAOYSA-N 457.303 3.913 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 12560475 BQWWFFDFRDRRSJ-UHFFFAOYSA-N 451.548 3.815 0 40 JHAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 12605569 NRXHTRRMVAKUMC-UHFFFAOYSA-N 461.348 3.866 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1Cl 12746272 QAQYPNGPLAPWJV-GOSISDBHSA-N 464.971 3.729 0 40 JHAB COc1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1ccc3c(c1)OCCO3)oc1ccccc12 12781538 LWONUMJJVYPSGB-UHFFFAOYSA-N 482.514 3.625 0 40 JHAB O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCCO2 12925297 GVLGLNYZVJTHGP-KRWDZBQOSA-N 452.536 3.943 0 40 JHAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCC1(N2CCOCC2)CCCCC1 12978594 XANQMSNRIQWVRZ-UHFFFAOYSA-N 499.007 3.879 0 40 JHAB Cc1cccc(CN2CCN(C(=O)C34C[C@@H]5C[C@H](C3)CC(n3cnc(Br)n3)(C5)C4)CC2)c1 13959861 ZEBGOEVICGKTKY-JUJAOGAQSA-N 498.469 3.989 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc(F)c(F)c1 14075792 GUMIJUJCWPXETC-UHFFFAOYSA-N 456.536 3.879 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 15083571 QZFIBKKZCAZBJY-CALCHBBNSA-N 450.988 3.800 0 40 JHAB C[C@@H](OC(=O)c1cccc(F)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15155914 WSDQXCMHNHEZLJ-CQSZACIVSA-N 468.934 3.838 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nc(Cc3ccc(OC)cc3)n(-n3cccc3)c2=S)cc1 16807248 ZLPMRMKYCDDNIT-UHFFFAOYSA-N 491.573 3.942 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C(N)=O)C1 17246199 DUAUJWUGOQNYPH-BZUAXINKSA-N 489.663 3.891 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C)Cc2ccsc2)cc1OC 18281580 LVVIODXZBSBBKD-UHFFFAOYSA-N 498.557 3.598 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc(NC(=O)c3cccs3)cc1)CC2 19298976 ILAUOVKCIDVNSH-UHFFFAOYSA-N 480.542 3.759 0 40 JHAB COc1ccc(CNCNC[C@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC 19328659 MBIMZLTYUHQLCC-KCWPFWIISA-N 456.627 3.767 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2F)CC1 20017409 KTVMQYDVJNJONV-UHFFFAOYSA-N 462.877 3.805 0 40 JHAB Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(COc4ccc(C(C)(C)C)cc4)nc3c12 20591247 CNDSEJBZKLQYAA-UHFFFAOYSA-N 462.598 3.905 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1C 22247434 DRPMLNPGXMRLQZ-VWLOTQADSA-N 478.614 3.868 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1-c1ccccc1 23043149 HZMRWVLTTVCLJB-UHFFFAOYSA-N 472.530 3.843 0 40 JHAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23473856 OVFNOBYIPVHFAB-DHIUTWEWSA-N 453.533 3.805 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 23486746 QEPFPAQQDJDZQS-JIWMQAFSSA-N 451.636 3.704 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)c1 23745329 QRSGONDDNFVCDQ-HSZRJFAPSA-N 499.658 3.969 0 40 JHAB O=C(C1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCCCC1 23866976 AZDIWIGGHVWSJI-LJAQVGFWSA-N 488.632 3.749 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1 24608920 OSXBWRHLECJTCH-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Br)CC1 24611345 QLKHSCNGLCMNNO-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 24805776 VYKKVGYPXFKGAR-UHFFFAOYSA-N 497.642 3.823 0 40 JHAB CCCSc1nnc(NC(=O)c2nn(-c3ccc(Br)cc3)ccc2=O)s1 27795214 BVFCBKZYSADWFZ-UHFFFAOYSA-N 452.359 3.601 0 40 JHAB CC[C@H](Oc1ccccc1F)C(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 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XHLIWTMTEYZVHD-UHFFFAOYSA-N 453.907 3.709 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)cc1 64590560 RHBYQRWMWMABJR-UHFFFAOYSA-N 483.600 3.955 0 40 JHAB CCOc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5cccc(OC)c5)c(=O)[nH]c4c3)n2)cc1 67341533 DKZZOCQADAMJSM-UHFFFAOYSA-N 470.485 3.862 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1 67694871 XTXZGXZMWDSESR-UHFFFAOYSA-N 497.548 3.848 0 40 JHAB CSCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 89493737 NFLGCEQLVJGOSN-UHFFFAOYSA-N 494.639 3.549 0 40 JHAB O=C(COC(=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)c1ccc(Cl)cc1 100664231 XHRQGGIIPBOCPF-JVSPOQEVSA-N 489.955 3.730 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2C)cc1 100821044 CYSDHSMMVCAALJ-FCQUAONHSA-N 461.609 3.800 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108914357 MWYQDKBTXJRUJO-SZBRSHHCSA-N 481.662 3.748 0 40 JHAB Cc1ccc(NC(=O)NCCN2CCC[C@@H](C)C2)cc1NC(=O)NCCN1CCC[C@@H](C)C1 195529370 LAWIIMSDQPCEHO-WOJBJXKFSA-N 458.651 3.702 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 216309981 FRBIGMOPRCBDFA-UHFFFAOYSA-N 458.971 3.549 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222579531 FXFILOWPZYTFEQ-SFHVURJKSA-N 494.057 3.612 0 40 JHAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 223243056 VURZYARLMCOOPG-FGZHOGPDSA-N 450.564 3.964 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223574535 VUKOXYZHOOAKKZ-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223793089 NCVYNTPZHBEFTR-IBGZPJMESA-N 494.057 3.666 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(C)C)s2)CC1 224020556 KIXOTFKUKVACBK-UHFFFAOYSA-N 468.670 3.775 0 40 JHAB Cc1ccc(C(=O)NCc2cccc(CN3CCCCC3)c2)cc1S(=O)(=O)N1CCCC1 224666231 LGLNFWXXVVKKQM-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1)c1ccc(Cl)cc1Cl 225192933 DUGXSINZEAMEOD-UHFFFAOYSA-N 491.353 3.594 0 40 JHAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1 225252969 BCGIXUCHYSZUIQ-QGZVFWFLSA-N 490.940 3.631 0 40 JHAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225886121 DEXWMNJPDJVRFC-BGYRXZFFSA-N 467.687 3.982 0 40 JHAB CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 226014417 HZVFQXQQCGSQEQ-UHFFFAOYSA-N 482.654 3.961 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229750 FCULXOJOCRGMOG-IFOBJOEFSA-N 466.509 3.580 0 40 JHAB COc1ccc(C(=O)N2CCN(C(C)=O)[C@@H](c3ccccc3OC)C2)cc1NCc1cccnc1 257203410 APXOMKIKWDHBDM-XMMPIXPASA-N 474.561 3.757 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)Cc2ccccc2)cc1 408635387 AIGWXTDYWJJVIS-UHFFFAOYSA-N 454.548 3.924 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3C2=O)no1 408671682 ZXOZIYQLTDJONG-UHFFFAOYSA-N 474.256 3.886 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 408918113 GGNGQGNCRYINDG-YBFXNURJSA-N 471.487 3.572 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 409140747 IHNHHNQUGNGVIV-LZYBPNLTSA-N 492.303 3.847 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccccc2Cl)no1 604418694 JZCBCDBDQFCWOT-GANZUKCXSA-N 466.925 3.549 0 40 JHAB Cc1onc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)c1CN(C)C 643565589 JPHCMVCGIDUSME-UHFFFAOYSA-N 482.625 3.579 0 40 JHAB O=C(c1ccc(O)nc1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571449 MWPUDGBXDFKXHT-QFIPXVFZSA-N 493.604 3.894 0 40 JHAB COC(=O)c1cc(NC(=O)N(C)Cc2cccc(OC)c2OCc2ccccc2F)nn1C 1664091063 WUIBDXBMJJQTFX-UHFFFAOYSA-N 456.474 3.597 0 40 JHAB CCOC(=O)CSc1nc2nc3c(cc2c(=O)n1Cc1ccccc1)CO[C@@](C)(CC)C3 1258650 IIYVBGUOKFHPRV-DEOSSOPVSA-N 453.564 3.736 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(F)cc4)CC3)cc21 1270492 HOQLOTFVFOXFJC-UHFFFAOYSA-N 472.517 3.517 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)Nc1ccccc1OC(F)F 2650476 KRYKRCQEOCVHNU-UHFFFAOYSA-N 454.426 3.850 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1 2659270 NSFFDTLWVORGFD-IBGZPJMESA-N 462.618 3.954 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 3291371 YBJZYACBHWYYSR-UHFFFAOYSA-N 468.506 3.763 0 40 JHAB CCn1c(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccs1 3341536 DXSWFDGVGDXGNQ-JTQLQIEISA-N 469.514 3.679 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 3359752 WBBBIQOUGAAKRS-UHFFFAOYSA-N 498.432 3.869 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C 3389353 JWQZEKMWGPEALX-JLHYYAGUSA-N 486.590 3.838 0 40 JHAB Cc1sc2[nH]c(CN3CCOCC3)n/c(=N\Cc3ccc(C(=O)N4CCCCC4)cc3)c2c1C 8750752 KRQSPGRDUXKQOX-UHFFFAOYSA-N 479.650 3.800 0 40 JHAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C1=O 8879427 UGSHLKNKUVNHFB-CVQBCEKNSA-N 470.529 3.620 0 40 JHAB Cc1cc(OCCCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)ccc1Cl 8944194 UGZNCDQRPGAUAK-UHFFFAOYSA-N 470.950 3.606 0 40 JHAB Cn1c(=O)c2c(nc3n(CCc4ccccc4)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O 9210959 WUATTWJHHGUTTN-UHFFFAOYSA-N 468.344 3.903 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccc(OC)cc3OC)n(Cc3ccc(C)cc3)c(=O)c2n1 9299766 RMNVTGCOHONEHJ-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9410555 UJTIGOHCXSLIBV-UHFFFAOYSA-N 495.523 3.872 0 40 JHAB Cc1sc2nc(CSc3nc4ccccc4c(=O)n3C[C@@H]3CCCO3)[nH]c(=O)c2c1C 9493248 OPUHRAVUZASDRE-AWEZNQCLSA-N 454.577 3.783 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc21 9519586 QLWBASYLUCYHSO-UHFFFAOYSA-N 495.523 3.941 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)C1=O 9589118 QUXJFZPISUAGOR-HHHXNRCGSA-N 473.529 3.922 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c1 9814704 DVIGPPAFMJLQHO-UHFFFAOYSA-N 470.572 3.560 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9831945 MMYVFKTVFQGILI-UHFFFAOYSA-N 475.570 3.813 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccco1 9847609 CWIUXMSPJMHBOA-VLIAUNLRSA-N 460.943 3.564 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1C 9883215 DJRLLBMWQBTYEH-CJFMBICVSA-N 498.645 3.830 0 40 JHAB CCN(CCCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccccc1 9920029 VVWFPUFQUIRUAL-UHFFFAOYSA-N 456.637 3.739 0 40 JHAB COc1cc2c(=O)n(C3CCCCC3)c(=O)n(CC(=O)Nc3cccc(Cl)c3)c2cc1OC 9938690 RIJWMYKXUUBNHL-UHFFFAOYSA-N 471.941 3.978 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Br)c1 10010110 UDBOHPIYGNMPFR-UHFFFAOYSA-N 455.399 3.964 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10433986 PHTDOLNYTOEPSQ-GJZGRUSLSA-N 482.002 3.670 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1 11273413 WBBIYSNBKCBZEH-UHFFFAOYSA-N 458.470 3.677 0 40 JHAB O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 11564563 UWPQYVUURNBGNA-UHFFFAOYSA-N 493.416 3.896 0 40 JHAB COc1cccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(c2=O)SCC3)c1 12140622 JKRJQDCYRLPXHK-UHFFFAOYSA-N 465.600 3.961 0 40 JHAB O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(-c2nc(CN3CCOCC3)cs2)cc1 12374739 DNFWJBHPNDESGJ-UHFFFAOYSA-N 451.548 3.942 0 40 JHAB O=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12O[C@H]1CCCC[C@H]1O2 12377339 LXVWUMKKUMLPFF-HCGNOCCLSA-N 453.970 3.977 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478480 UFNLXSKKPPCWAL-JOCHJYFZSA-N 494.527 3.971 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)NCCC1=CCCCC1 12557584 UBNPUCCSRVTYOI-QGZVFWFLSA-N 473.595 3.720 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1 12560581 XMHVUDPTENLFDC-UHFFFAOYSA-N 455.511 3.646 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 12567517 BMGKCZGDEACUGH-UHFFFAOYSA-N 475.655 3.506 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NC(=O)NCc1ccccc1 12567576 WLNCPLXWKUPXPM-UHFFFAOYSA-N 476.533 3.702 0 40 JHAB CCn1c(SCc2cc(OC)c(OC)cc2Br)nc2cc(S(N)(=O)=O)ccc21 12603740 NZWNUPDCRZDNSD-UHFFFAOYSA-N 486.413 3.776 0 40 JHAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)C1 12713201 DJPOUMBJJBPFTG-IVZQSRNASA-N 450.543 3.570 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c(OC)c1 12817686 GLPIPEQKMPKZBA-QFIPXVFZSA-N 494.560 3.746 0 40 JHAB CC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC(=O)OCc2ccccc2)C1=O 12875284 YUPJOEPHWNZCFV-UHFFFAOYSA-N 450.535 3.997 0 40 JHAB O=C(Nc1nc(-c2ccccc2)n[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12880600 REFVJWODJXHDLW-UHFFFAOYSA-N 459.959 3.942 0 40 JHAB O=C(c1ccccc1Nc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13097310 PKBVOTCEOURSBY-UHFFFAOYSA-N 453.539 3.857 0 40 JHAB CNC(=O)[C@H]1CN(C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)c2ccccc2O1 13115688 NJJTYGUWQOMYHS-HXUWFJFHSA-N 464.522 3.747 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 13128103 VTZUWLHVCFENAX-LJAQVGFWSA-N 495.583 3.785 0 40 JHAB CCOc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2C)cc1 13137916 JNHWGFQJXSSXSH-UHFFFAOYSA-N 487.603 3.790 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1 13501231 LWKYQXGLOHASLB-UHFFFAOYSA-N 450.587 3.592 0 40 JHAB O=S(=O)(c1ccc(N2CCC(CNc3nc4ccccc4s3)CC2)cc1)N1CCOCC1 13565383 OCRZUYMUAFYLED-UHFFFAOYSA-N 472.636 3.646 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685032 TWUAABDTWUNZDW-MRXNPFEDSA-N 478.014 3.908 0 40 JHAB CCCCN(C(=O)c1cc(-c2ccc(C)s2)nc2onc(C)c12)c1c(N)n(CCC)c(=O)[nH]c1=O 14018920 XUFRZVYWUOZPML-UHFFFAOYSA-N 496.593 3.857 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1OC 14242000 PEUCIEJFWOCBKD-FQEVSTJZSA-N 463.372 3.580 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc4ccccc4c3)CC2)cc1 14250466 RNEAABANJZDBMP-UHFFFAOYSA-N 452.576 3.744 0 40 JHAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(OC[C@H]2CCCO2)cc1 14672479 ZYBLHRWHXCRJLR-LJQANCHMSA-N 450.491 3.715 0 40 JHAB COc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)n2)cc1OC 15391511 XUJXKWURJCFRDU-UHFFFAOYSA-N 450.513 3.769 0 40 JHAB CC1(C)C2=NC(=[N+]3CCOCC3)SC2=C(c2ccccc2)c2sc(N3CCOCC3)nc21 16605505 WMQQATLLUUTLDD-UHFFFAOYSA-N 467.640 3.617 0 40 JHAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)n1Cc1ccco1 16863734 XXRQMWKLSMYMFA-ZDUSSCGKSA-N 483.575 3.875 0 40 JHAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)COc4ccccc4)ncnc32)c(C)c1 17026085 XMFUJNFSKDIMOD-UHFFFAOYSA-N 453.506 3.944 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccnc1)Nc1ccc2c(c1)OCCCO2 17169576 JCCWLELWEAXVFI-UHFFFAOYSA-N 487.965 3.726 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1OC 19605419 LOFCSEHICMVICN-UHFFFAOYSA-N 476.485 3.954 0 40 JHAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3)ccc2s1 20019477 YTJABRCPGPXCTH-UHFFFAOYSA-N 476.576 3.640 0 40 JHAB CCN(CC)CCCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nc2ccccc2c1=O 20075570 BCTKQQSGBJDQHT-UHFFFAOYSA-N 490.637 3.932 0 40 JHAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NC[C@H]2CCCO2)c2ccccc23)c(C)c1 20356005 NCUYBIHBIFAOKJ-QGZVFWFLSA-N 451.552 3.626 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)cc1C(=O)N1CCCCCC1 20460653 XHTJUHDFUQDNTO-UHFFFAOYSA-N 482.606 3.684 0 40 JHAB O=S(=O)(c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1)N1CCc2ccccc21 20533715 CGNWUSQIQNLJAA-UHFFFAOYSA-N 453.545 3.976 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)OCc2cc(=O)n3ccsc3n2)[C@H]1c1ccc(OC)cc1 21431140 QMZGLHOMKDUXGX-DENIHFKCSA-N 469.563 3.588 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c1 22196730 YCHXRDMMRZGGBY-UHFFFAOYSA-N 499.570 3.888 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1ccccc1I)N1CCCC1 23692021 AYKJSVJHDAJQOR-SFHVURJKSA-N 450.320 3.867 0 40 JHAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23967807 JJEFEVUMVVLGEP-UHFFFAOYSA-N 468.557 3.806 0 40 JHAB Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(OCc4cn5ccccc5n4)cc3)CC2)no1 24777330 SYZJUUVRRQCCPA-JXMROGBWSA-N 457.534 3.567 0 40 JHAB CCOC(=O)C1=C(CN(CC)CC(=O)Nc2cc(Cl)ccc2C)NC(=O)N[C@H]1c1ccc(C)o1 32754851 CMECADSLNHERSK-QFIPXVFZSA-N 488.972 3.682 0 40 JHAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 32768721 KWWGUZVVYPGFOI-QGZVFWFLSA-N 458.584 3.646 0 40 JHAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2n1 32871501 SHUBQOKEXXCKBV-OAHLLOKOSA-N 473.562 3.503 0 40 JHAB Cc1sc2ncn(CCC(=O)N3CCN(Cc4csc(C(C)(C)C)n4)CC3)c(=O)c2c1C 32936085 XQPPACFLYAWCCZ-UHFFFAOYSA-N 473.668 3.563 0 40 JHAB O=c1c2cc3c(cc2nc(SCc2nc(-c4cccc(F)c4)no2)n1C[C@H]1CCCO1)OCO3 33279751 NKEVEZFRMLYDFF-OAHLLOKOSA-N 482.493 3.786 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(C(=O)OC)cc2)nc1O 35377995 VQGAZSYVFGVJEK-SFHVURJKSA-N 495.561 3.889 0 40 JHAB Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1 35485283 ZLSJYJQIKNDMBX-UIOOFZCWSA-N 452.558 3.857 0 40 JHAB biogenic CCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc(OCCC)cc3)nnc12 35528265 RYPDDQYNSCHFJK-UHFFFAOYSA-N 467.595 3.944 0 40 JHAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(F)cc21 36353438 OYOHTNUZOXNBJQ-OAQYLSRUSA-N 494.445 3.617 0 40 JHAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@H]3Oc4ccccc4O[C@H]3C)nc12 36716138 XSIIXSZYAUNHJU-JTSKRJEESA-N 483.590 3.507 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCOCC1 38753295 XRBDQTHFHMEFOL-RUZDIDTESA-N 480.586 3.544 0 40 JHAB CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC([C@@H](CC(=O)OCC)c3ccccc3)CC2)c1 40139404 KBWRIUVNXJXCPS-DEOSSOPVSA-N 486.634 3.882 0 40 JHAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43727094 AODNNWZIFYOPJN-BJESRGMDSA-N 458.514 3.542 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1 43746552 DODGIKBZQUJVDU-USZFVNFHSA-N 496.567 3.688 0 40 JHAB biogenic COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 44939488 MOTYLLMCCJVHRC-UHFFFAOYSA-N 459.612 3.866 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3[nH]ncc3c2=O)cc1 51316500 OZLNKPKHPVYFPJ-UHFFFAOYSA-N 455.927 3.892 0 40 JHAB CCN(C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)c1ccccc1 57504615 JCVCQMADMJWZSO-UHFFFAOYSA-N 463.515 3.912 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 64165756 SMOKTNLPARAYGW-SKDDIYDISA-N 455.942 3.936 0 40 JHAB CCc1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67197255 CMLCGBUFKILKDP-UHFFFAOYSA-N 452.312 3.522 0 40 JHAB O=C(Nc1cccc(NC(=O)c2cccc(N3NC(=O)[C@@H]4CC=CC[C@@H]4C3=O)c2)c1)c1ccncc1 71835273 VMDPNZHLGSGPKH-PKTZIBPZSA-N 481.512 3.546 0 40 JHAB COc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(C)C 95938935 ABBVEZQSMKWCLY-UEXGIBASSA-N 461.603 3.601 0 40 JHAB COc1cc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2)cc2c1OCCO2 96116482 QCIPPPVAKZLFNS-SIKLNZKXSA-N 479.577 3.713 0 40 JHAB biogenic COC(=O)/C(=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1)c1cc(O)[nH]c(=S)n1 96920200 SHTBZKGXJZTYRV-WOJGMQOQSA-N 452.488 3.924 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(Cl)cc2)cc1OC 100401054 CYFUIPXZCCBDQS-QINHECLXSA-N 478.998 3.857 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2C=CC=NN12 103512933 YJRYARLSNWFHFR-ACESQOTJSA-N 470.916 3.846 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O 222702112 RQMSNTMYXPBHMA-KBXCAEBGSA-N 452.960 3.533 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 222767287 RRNITCBDWJXKAI-KRWDZBQOSA-N 480.608 3.605 0 40 JHAB COc1ccc(OC)c(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)c1 222950265 JIXHYKKKTMLKBW-RGEXLXHISA-N 452.463 3.724 0 40 JHAB CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)CCCC2 223111448 OFBQJRUKKYSAEY-XMMPIXPASA-N 456.608 3.609 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224169146 NELFGWFMSHXFFG-VWLOTQADSA-N 499.677 3.936 0 40 JHAB CCCCc1ccc(N(CCCC(=O)NCCOc2cccc(OC)c2)S(C)(=O)=O)cc1 224883309 FZBSUSGSDAFLNZ-UHFFFAOYSA-N 462.612 3.779 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225186870 ANOCFUPKOGUMBO-HSZRJFAPSA-N 463.578 3.705 0 40 JHAB O=C(NC[C@H]1COc2ccccc2O1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 225265478 ZPUXGZFIKGFSMN-INIZCTEOSA-N 458.923 3.711 0 40 JHAB Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCc4ccccc4C3)n2)cc1 225943540 KGWBBXZYBHEUGJ-UHFFFAOYSA-N 474.634 3.671 0 40 JHAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3CCCC3=O)CCOCC2)c1 257220087 DJLUDTJMJYBCEX-UHFFFAOYSA-N 468.569 3.969 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCN(C(C)=O)[C@@H](c3ccc(C(F)(F)F)cc3)C2)c1 257241932 IAGQTSVROCHNKR-JOCHJYFZSA-N 492.498 3.516 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H](Cc3nccnc3-c3ncc[nH]3)C2)ccn1 257271240 MXLUQILTSQCYAX-IBGZPJMESA-N 468.561 3.956 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@H]1c1ccnc(-c3ccccn3)n1)C(=O)CO2 257285268 PGJOYAHRSIBKSX-NRFANRHFSA-N 471.561 3.925 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)n1 257294627 QUZGXLJEBOZMND-LJQANCHMSA-N 469.545 3.552 0 40 JHAB CN(C)c1cc([C@@H]2CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccc(F)cc4)CC3)C2)ccn1 257301168 RXGUPORXGXUQNV-JOCHJYFZSA-N 466.601 3.864 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)c(OC)cc1Cl 408595644 SLZCQRJSHHYNPP-HNNXBMFYSA-N 482.986 3.714 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408639630 GJPSNOOVRINXQS-LTSYSURUSA-N 476.504 3.628 0 40 JHAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2)c1 408662583 KHMIKHDYOGPJLH-UHFFFAOYSA-N 461.312 3.942 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408665783 QGMDAIDHUHGKML-MFRYECHYSA-N 484.430 3.812 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)ccc1N1C(=O)CCCC1=O 408673001 WBPMTHDOMLBNEZ-MRXNPFEDSA-N 454.910 3.959 0 40 JHAB COCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409004126 OFYYWWGSXCLORZ-UHFFFAOYSA-N 459.395 3.645 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 409102606 DNUUMOXMHIMZCI-YBFXNURJSA-N 455.488 3.952 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(C(C)C)no3)CCO2)C1=O 643556941 PEIBOHGQFHLWNF-SANMLTNESA-N 469.582 3.663 0 40 JHAB COCCOc1cccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)COC)c1 643584570 QRJNXKDJOPLTIM-UHFFFAOYSA-N 497.636 3.675 0 40 JHAB COc1cccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@H]2CCCO2)c1 920152 RCYAPSUULTYHAN-OAQYLSRUSA-N 453.564 3.923 0 40 JHAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)cc1 2692230 DJRHFRRCSURBKG-UHFFFAOYSA-N 494.500 3.649 0 40 JHAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc12 2712340 LKIPYCDCOCCGGK-CQSZACIVSA-N 478.423 3.869 0 40 JHAB COC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)cc1 3270380 FTYHQLJBZZBEIY-UHFFFAOYSA-N 489.553 3.589 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)sc2c1CC[C@H](C)C2 3338132 UIXMKYJTLAYCKL-ODCWNRFASA-N 483.590 3.764 0 40 JHAB O=C(COC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc(OC(F)(F)F)cc1 3364659 FGSYWQUZGNCSFD-DYESRHJHSA-N 498.454 3.797 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3Cc3ccccc3)cc2N1 3367211 OLEIYTNGLYWINA-UHFFFAOYSA-N 457.511 3.751 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc(F)cc1 3411986 BBRJIOXGOOKWAQ-MRXNPFEDSA-N 465.399 3.849 0 40 JHAB O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccccc3)CO[C@H]12 4235464 MHQXXJURSALHHH-OLKYXYMISA-N 460.486 3.992 0 40 JHAB biogenic,in-vitro Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)c(C)c1 6300252 UZJRKMJKQRCASP-OAQYLSRUSA-N 498.601 3.594 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3c(F)cccc3F)cs2)cc1 8850707 XOCWDTVWOSGVSF-UHFFFAOYSA-N 490.557 3.969 0 40 JHAB CN(c1ccc(OCCCCN2C(=O)c3ccccc3C2=O)cc1)S(=O)(=O)c1ccccc1 9167832 WPWBXTYDBWWZQK-UHFFFAOYSA-N 464.543 3.967 0 40 JHAB O=C(NCCCC[C@@H]1CCN(C(=O)c2ccc(Br)cc2)C1)C(=O)Nc1ccccc1 9231868 FNRYUDGSXRNLJX-QGZVFWFLSA-N 472.383 3.836 0 40 JHAB CCCCc1ccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)cc1 9318495 VAIMBXGLYGVLSF-UHFFFAOYSA-N 464.609 3.600 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427781 ZNOMWQVLCRCGER-SFHVURJKSA-N 498.561 3.713 0 40 JHAB OCCCNC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 9445790 SJLSBHXQVOHCQJ-AWEZNQCLSA-N 456.178 3.652 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cc(C)cc(C)c2)c2ccccc21 9519562 BPJGNHLKHOHUQL-UHFFFAOYSA-N 455.580 3.539 0 40 JHAB O=C(COc1ccccc1-c1ccccc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9588728 JRSWEZDFMJCGEC-UHFFFAOYSA-N 470.522 3.531 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O 9633918 YHCQWCDSRXJREQ-KRWDZBQOSA-N 468.487 3.594 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(C)c(F)c3)c2)cc1 9663444 GSEVBWZCOVCCOG-UHFFFAOYSA-N 472.494 3.739 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1 9714089 AFETUKLVGSNSKX-UHFFFAOYSA-N 499.662 3.849 0 40 JHAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9757801 XMQMYEYUWUSCEU-HXUWFJFHSA-N 451.951 3.646 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 9764418 SSPPBUXYFMPOCV-HXUWFJFHSA-N 474.399 3.848 0 40 JHAB COc1cc(Br)c(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1OC 9982619 GAKRCCGMVWQRTB-RVDMUPIBSA-N 472.339 3.742 0 40 JHAB Cc1nc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c2)cs1 9987127 OAPFHECJPFGWNM-UHFFFAOYSA-N 460.581 3.763 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CCOC 11758026 GHTJLCNDQHFAHI-UHFFFAOYSA-N 479.562 3.980 0 40 JHAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)NCc3ccc(CN4CCCCC4)cc3)cnc12 12593999 ALBUWYIQNZPRGZ-UHFFFAOYSA-N 475.618 3.925 0 40 JHAB CC(C)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 12596256 SDTQNMMIMSSUNC-UHFFFAOYSA-N 457.596 3.683 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)cc1F 12684070 GZDZIBZQFANBFN-UHFFFAOYSA-N 486.547 3.551 0 40 JHAB CCCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nnc1-c1cccc(C)c1 12819604 WKQCVUHKTBDEGG-UHFFFAOYSA-N 493.633 3.829 0 40 JHAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1 12855582 SYQFDHSPJWJDMQ-XMMPIXPASA-N 490.597 3.901 0 40 JHAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1 12934608 AVEIKXVJLMCGSF-MRXNPFEDSA-N 458.543 3.912 0 40 JHAB CCOc1cc2c(cc1NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1)O[C@@H](C)C2 12937826 KLEJCHNGQAEHFQ-LBPRGKRZSA-N 483.384 3.674 0 40 JHAB CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12989479 BXQJIRCMMWEYSP-SFHVURJKSA-N 454.564 3.963 0 40 JHAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c1 13057917 KESQODQZGMATRI-UHFFFAOYSA-N 471.623 3.662 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1C 13138166 ZHAPXUBGKCTJFT-KRWDZBQOSA-N 483.556 3.671 0 40 JHAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCN(c2nc(Cl)nc3[nH]cnc23)CC1 13571633 YCUTWYHOUJEVBZ-UHFFFAOYSA-N 458.353 3.716 0 40 JHAB Cc1ccsc1CN(C)[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 14093097 YUUBWFDJHXOFDI-DEOSSOPVSA-N 499.658 3.889 0 40 JHAB O=C(COc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 15231467 VYKVYSCNVNVBOK-XSFVSMFZSA-N 475.501 3.675 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(C)c4ccccc4n3)cc2)nc(C)n1 16283511 YQEMWDAWFAEYTI-UHFFFAOYSA-N 494.602 3.877 0 40 JHAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3ccccc3Br)n2N)c1 16713410 OVDCQFSFAHPVHS-UHFFFAOYSA-N 462.373 3.939 0 40 JHAB CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC(C)C)c(OC)c4)c(=O)n3n2)cc1 16730812 USLVULBKKGZNKZ-BKUYFWCQSA-N 451.548 3.808 0 40 JHAB CCCc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 18091115 BRCPICMZLJKSKZ-DEOSSOPVSA-N 459.612 3.732 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc2c1 19563382 GULVCTIJDZBUMV-DEOSSOPVSA-N 456.550 3.786 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 19937876 ZONUJRYWLPZUIC-GOSISDBHSA-N 454.548 3.777 0 40 JHAB Cn1cc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c(-c2ccc3c(c2)OCCCO3)n1 21415493 YJTLTCNSWLBVNN-UHFFFAOYSA-N 450.426 3.795 0 40 JHAB COc1ccc(CCNC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253313 NYAPKTXWTAYFLO-UHFFFAOYSA-N 498.601 3.651 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(NCc3ccc(N4CCCC4=O)cc3)c2c1C 23956699 YKOVSYVOOARBFL-UHFFFAOYSA-N 451.596 3.879 0 40 JHAB COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4nc5ccccc5s4)CC3)n2)cc1OC 23982979 HMHZNPHBWSZZRA-UHFFFAOYSA-N 493.589 3.641 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2)CC1 26109442 LHWMMSNUPWVHSL-GOSISDBHSA-N 496.460 3.884 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc12 26772203 IQVVGRBSBOLZLC-OAQYLSRUSA-N 451.519 3.995 0 40 JHAB biogenic O=C([C@H]1CCCCN1S(=O)(=O)c1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 29268634 LXZBEDUOWRHFAT-JOCHJYFZSA-N 452.580 3.512 0 40 JHAB O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 29525478 FMBOKSHGRBXICT-UHFFFAOYSA-N 466.346 3.795 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c(C)c1 35266938 QHUXZOZHFDXJKV-WCCBULMPSA-N 478.655 3.577 0 40 JHAB CCCN1C(=O)N(CCC)C(=O)C2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O 35877186 FDZVNLPKYWINNK-DEOSSOPVSA-N 474.605 3.531 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1C 36410246 IRANAYVRKGMSLI-UHFFFAOYSA-N 469.579 3.563 0 40 JHAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CCNC(=S)Nc1ccc(F)cc1F 40161434 PPLJNFCOUIZVIO-CAOOACKPSA-N 463.487 3.716 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(OC)cc2)n1 41156332 JBXZMOXXYNHPPQ-HNNXBMFYSA-N 455.005 3.741 0 40 JHAB CC(=O)N1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974656 KKQPZYHDPDNVME-UHFFFAOYSA-N 463.918 3.635 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N(CC)Cc3ccccc3)nc3[nH]ncc3c2=O)cc1 51316521 UZAREZZREPLGFK-UHFFFAOYSA-N 463.563 3.648 0 40 JHAB C[C@@H]1c2cc3c(cc2CCN1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 57122048 BYNQEWLOSRIVKZ-AUUYWEPGSA-N 471.351 3.862 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1 59144252 LXTUDXIGGAOSQO-MOSHPQCFSA-N 477.498 3.859 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287070 HQQHUXMPMFZXOK-DEOSSOPVSA-N 480.634 3.710 0 40 JHAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)cc1 77177554 NPVNUZRRHQYWAT-UHFFFAOYSA-N 459.593 3.929 0 40 JHAB COc1cccc([C@@H]2C=C(c3ccc(I)cc3)Nc3nnnn32)c1OC(F)F 101353678 BQFCVMYVFUEPKX-AWEZNQCLSA-N 497.243 3.944 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)cc1 101467068 ZCCFFTOJSXUOFS-PNQHUFSXSA-N 460.530 3.879 0 40 JHAB CCOC(=O)c1c(OC(C)=O)c(Cc2ccccc2)/c(=N\C(C)=O)n(Cc2ccccc2)c1C 103241053 HFGWPAXHLNQLHC-BYCLXTJYSA-N 460.530 3.985 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(NCCc3ccccc3)c(C(=O)O)c2)cc1OC 217623651 SLAJAFSSDNWPGJ-UHFFFAOYSA-N 484.574 3.578 0 40 JHAB CC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222665284 SKPIDPPBFPQBPK-FQEVSTJZSA-N 487.666 3.908 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 222669567 TVNGFMWUBDSBMN-CYBMUJFWSA-N 455.338 3.553 0 40 JHAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1S(=O)(=O)NC(C)C 222899496 HEHKSIAFCJSVPY-CYBMUJFWSA-N 467.385 3.736 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223196417 KJVXUQXZKMOFMZ-NRFANRHFSA-N 491.629 3.622 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 223711139 RSILFGNWBPGFKI-KRWDZBQOSA-N 450.626 3.642 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224324047 DQJHRDRACQHFTI-NRFANRHFSA-N 494.057 3.666 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(OC)c1 224711368 NMYTUZIJRANBHR-UHFFFAOYSA-N 492.638 3.743 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224770709 WMSFOQUKTCVAEL-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224774730 UTBXPUMQUCGOOB-SANMLTNESA-N 491.613 3.555 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cccc(F)c2)S(C)(=O)=O)cc1 224801759 MRFXVTBTICRGSU-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225502384 VWYQWBBPDAHTGS-ZJSXRUAMSA-N 487.666 3.792 0 40 JHAB S=C(NCCN1CCOCC1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1 225905039 BGDKLWYKVUZGCV-UHFFFAOYSA-N 451.552 3.680 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226011746 INWYLKCAZDNAIA-MRXNPFEDSA-N 454.600 3.528 0 40 JHAB CCN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccccc1 226054108 ZONKEXOJWPROQM-UHFFFAOYSA-N 460.987 3.517 0 40 JHAB COc1ccc(N(C)C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226059143 LCOHDJUJAHTQIR-UHFFFAOYSA-N 484.574 3.879 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)c1ccc2c(c1)OCO2 260953216 ZHRAKSHDYXMOEV-QGZVFWFLSA-N 476.595 3.889 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 261009244 TWUWBWLYBWEYTG-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1Br 408560409 COHHJJWRXLKZHJ-UHFFFAOYSA-N 467.385 3.950 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1NC(=O)c1ccccc1F 408584794 VDFXFVVBJKQCRR-UHFFFAOYSA-N 457.483 3.846 0 40 JHAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)cc1 408597194 XVKYMFVXBLEBQH-KRWDZBQOSA-N 462.568 3.736 0 40 JHAB 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)c1ccccc1 408649206 KVIKFTDHYZNGTE-UCHKQQSZSA-N 460.917 3.633 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1Cl 408653716 FMXCSHTUCMFNSF-YKTUVVHCSA-N 466.921 3.979 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)cc1 408660112 KVDNNICRDDFWEJ-IZSMGAQTSA-N 458.514 3.746 0 40 JHAB 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)cc1C 408660142 LHNXWWBEKRCWSX-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408668455 TYVYDZPYEYWETD-GOSISDBHSA-N 454.523 3.783 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 409117149 NJSTUTMSXURZNF-CYBMUJFWSA-N 472.394 3.926 0 40 JHAB CCOc1ccc2ccccc2c1[C@H]1c2c(n(C)c(=O)n(C)c2=O)N=C2c3ccccc3C(=O)[C@H]21 409331949 FSXAKKLHPZEEMQ-YADHBBJMSA-N 465.509 3.715 0 40 JHAB CC(C)c1csc(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1 524731768 JZZBASKEUQLUOD-QHCPKHFHSA-N 460.559 3.740 0 40 JHAB biogenic COc1cccc(CN2CCC3(CCCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)c1 643581510 JIOMCJAJCGRSDN-RDGATRHJSA-N 487.685 3.904 0 40 JHAB COc1ccc(N(CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)C(C)=O)cc1 725184 JFIHUYSTNZJTQO-HDLCADABSA-N 452.510 3.898 0 40 JHAB COc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)oc1ccccc12 2617986 ROEAVENXFYJBRY-UHFFFAOYSA-N 466.515 3.868 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccccc2)nn1-c1ccccc1 2663586 KHUUNVLIGLWQKZ-UHFFFAOYSA-N 488.569 3.813 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)Cn2nc(O)c3ccccc3c2=O)c2ccccc21 3297057 CXTJKEYPTOFVGS-UHFFFAOYSA-N 467.481 3.687 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@@H]3C)c2)cc1 3320543 OGBWMVVLEPKSGR-OALUTQOASA-N 458.580 3.766 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)CC(=O)Nc1ccc(F)c(F)c1F 3352917 SHIYJWZUKLDURU-UHFFFAOYSA-N 455.436 3.844 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)cc2N1 3378944 BZZJXODZYJTBKW-UHFFFAOYSA-N 479.464 3.970 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1 3430526 IKPKJVPZHOQALC-UHFFFAOYSA-N 490.632 3.869 0 40 JHAB aggregator Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 3521595 VHGWDPIGNDJVEL-GOSISDBHSA-N 491.038 3.634 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1cccs1 6489316 PQILMIYQAQZTME-QFXGEWDLSA-N 488.590 3.703 0 40 JHAB COc1cc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc(Cl)c1OC(C)C 8855631 MIMFAVMZYHJMRH-UHFFFAOYSA-N 486.949 3.548 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 8900488 PKAJDYPKQGNEAV-KRWDZBQOSA-N 498.630 3.981 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 9053879 CNAWOKIEWUDKKQ-UHFFFAOYSA-N 493.585 3.885 0 40 JHAB O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)C1 9054291 SQLRESZUVCJVBC-HYBUGGRVSA-N 476.577 3.737 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1 9198109 DQLDBCGWMFQOQA-XMMPIXPASA-N 490.560 3.830 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 9417063 QRLWYRRCHYIKEQ-FGZHOGPDSA-N 476.602 3.916 0 40 JHAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 9588266 PMGAFXCZJKWFKA-UHFFFAOYSA-N 470.547 3.851 0 40 JHAB COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)cc1 9593107 HOQJYBWPQWQEFO-XMMPIXPASA-N 450.560 3.999 0 40 JHAB NC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 9714703 DRALJWUVZJGCLX-UHFFFAOYSA-N 453.451 3.724 0 40 JHAB CCCn1c(CSc2ncnc3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9730147 BXCMEUWZWYSNOO-UHFFFAOYSA-N 483.619 3.703 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SC[C@H]3CCCO3)n2-c2ccccc2)c1)N1CCCC1 9794737 XTJQOLXWZJAFAR-HXUWFJFHSA-N 470.620 3.990 0 40 JHAB O=C1C(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C(=O)N1CCC1=CCCCC1 9959136 NWOLZUWOQFJZOV-UHFFFAOYSA-N 459.300 3.680 0 40 JHAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@@H]1C2 9972635 CDZYOBADMRAMNQ-RZQQEMMASA-N 463.397 3.949 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@H]1c1ccccc1Cl 10166125 UQWBWYJMKONJJR-HXUWFJFHSA-N 450.922 3.920 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cnn(-c4ccccc4)c3)CC2)c1C 10819215 GYNUPCMOPHJHEO-UHFFFAOYSA-N 480.634 3.823 0 40 JHAB COC(=O)Cn1c(SCC(=O)N[C@@H](C)c2cccc3ccccc23)nc2ccccc2c1=O 10833065 NCIVYJWXHNZLIP-INIZCTEOSA-N 461.543 3.692 0 40 JHAB COc1ccc(C(=O)OCCOc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1 11714974 JDEFEPNIGPFMGM-UHFFFAOYSA-N 451.516 3.635 0 40 JHAB COc1ccc(S(=O)(=O)N(C(C)=O)c2cc3sc(=O)oc3c3ccccc23)cc1OC 12293472 RJQRQMCGKFRNNS-UHFFFAOYSA-N 459.501 3.767 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)c1ccccc1 12401944 YRGSEZUFBHNYPS-KRWDZBQOSA-N 469.538 3.721 0 40 JHAB CN(C)CCCNC(=O)c1cc2c(n(-c3ccc(Cl)c(Cl)c3)c1=O)CC(C)(C)CC2=O 12402459 ACKGHCRXIFGLBM-UHFFFAOYSA-N 464.393 3.981 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(c4ccc(OC)c(Cl)c4)C3)o2)c1 12415249 IBIABYYVAILZCT-CYBMUJFWSA-N 488.953 3.992 0 40 JHAB O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1cccc(C(F)(F)F)c1 12492615 HPIQHQXWFIFXQN-UHFFFAOYSA-N 484.481 3.733 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1F 12508078 LZVJXMWPMAKAFQ-UHFFFAOYSA-N 458.511 3.916 0 40 JHAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1 12520290 JESRQWDECQGDKE-UHFFFAOYSA-N 460.509 3.831 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)cc1 12544751 BZPQXLKMVWNXBW-JOCHJYFZSA-N 469.563 3.656 0 40 JHAB COc1ccc(-n2ccnc2SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 12548146 BEWYLLQZWOKPQX-UHFFFAOYSA-N 494.573 3.579 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CNc1ccccc1C(=O)NCc1ccc(C)cc1)OCO2 12640555 UUNSCFKKFGPQIA-UHFFFAOYSA-N 459.502 3.907 0 40 JHAB COC(=O)C[C@H](NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1)c1ccc(Br)cc1 12767311 UDILRMRWDUBICF-KRWDZBQOSA-N 461.291 3.512 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(F)c(Cl)cc3Cl)CC2)cc1 12820304 KLWACYHHBBGFIZ-UHFFFAOYSA-N 488.368 3.674 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c(C)c1 12984944 MDJUKJFIWLOSIP-FQEVSTJZSA-N 471.623 3.886 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030891 JCRYUSQLRFKSCJ-AREMUKBSSA-N 486.576 3.772 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13151195 RXAJZRSXBTZHCI-HSZRJFAPSA-N 460.596 3.583 0 40 JHAB Oc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496439 TVWQPJPNNJXBSZ-XMMPIXPASA-N 483.601 3.948 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NCCC(C)C)c1ccc(Cl)cc1 13501905 WZIVLKKCUDDPEK-NRFANRHFSA-N 495.045 3.894 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13513053 XIPJFVLQFHAEMC-GPXNEJASSA-N 488.496 3.762 0 40 JHAB FC(F)(F)c1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3Cl)CC2)nc1 13561572 BGIQEWONBDHADX-UHFFFAOYSA-N 474.878 3.663 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 14129654 VWAKPGGOHLXTCD-QHCPKHFHSA-N 486.557 3.847 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 14277186 MVHSRCZPOCCFFM-UHFFFAOYSA-N 488.613 3.907 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)Cc2csc(-c3ccccc3)n2)c(=O)[nH]c1=O 14623279 JEFSMORYSCPZKY-UHFFFAOYSA-N 469.611 3.664 0 40 JHAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 15560164 FIAKHFXZJZDKOX-UHFFFAOYSA-N 452.001 3.739 0 40 JHAB Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 15972854 LLJXKGUBFDFFLN-GBXYDCMPSA-N 494.526 3.783 0 40 JHAB COc1ccc([C@@H]2Nc3nnc(C(F)(F)F)n3[C@@](C)(O)[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 15981505 GIXJDHHHAQYDMV-FTRWYGJKSA-N 465.407 3.531 0 40 JHAB O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1 19077257 FQGAMPXQAHACSB-UHFFFAOYSA-N 492.051 3.975 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 19868236 GXDMQMNJMRHFIH-UHFFFAOYSA-N 496.460 3.884 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)c1 20017191 OEUXQELONXLJDY-ZDUSSCGKSA-N 490.475 3.901 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235855 HSCXTEQOLXJBKV-UHFFFAOYSA-N 484.530 3.544 0 40 JHAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20494386 PSWCCQTWMUKJHB-UHFFFAOYSA-N 479.396 3.832 0 40 JHAB COc1ccc2c(COC(=O)Cc3csc(NC(=O)c4ccccc4)n3)cc(=O)oc2c1 21620843 TVEKQDCPCTWOOS-UHFFFAOYSA-N 450.472 3.796 0 40 JHAB COc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)c2)cc1OC 21633107 KVWAEOBXBKYODR-UHFFFAOYSA-N 479.514 3.691 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1c(C)nc(-c2cccs2)nc1SC 22828411 KJKFBSGIVCHQBM-UHFFFAOYSA-N 478.621 3.747 0 40 JHAB CCOc1ccc(-c2noc(Cn3c(=O)n([C@H](C)CC)c(=O)c4ccccc43)n2)cc1OC 23126743 RQRNKDPWPGDUJI-OAHLLOKOSA-N 450.495 3.640 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 25664495 ZYAVOTGJDSQYSZ-HXUWFJFHSA-N 480.996 3.783 0 40 JHAB CCCCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OC 26534036 PHRROMKYLHHDAY-XQNSMLJCSA-N 495.576 3.757 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)o1 26984061 BUBKCJIRWQETJT-UHFFFAOYSA-N 450.866 3.715 0 40 JHAB CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCC3)cc1 27663126 HRYQUGRPAZCQNO-MRXNPFEDSA-N 460.621 3.704 0 40 JHAB COc1cc(C(=O)N[C@H](C(=O)NCc2ccc(-c3csc(C)n3)o2)C(C)C)cc(OC)c1OC 28729204 ZCQBDSRDTWHQNV-NRFANRHFSA-N 487.578 3.808 0 40 JHAB COc1ccc([C@@H](NC(=O)CN(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(C)C)cc1 28968673 NEXNOWMUFCAYOX-QFIPXVFZSA-N 467.488 3.978 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N1CCN(Cn2nc3n(C)c(=O)c4ccccc4n3c2=S)CC1 30282756 DXWNXIFENXNDEB-INIZCTEOSA-N 491.646 3.663 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cc(Cl)cc(Cl)c1 30850514 RSBQRDNSPKGNKI-UHFFFAOYSA-N 456.351 3.525 0 40 JHAB Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 32963905 NHXRGTDRWKDGHA-UHFFFAOYSA-N 478.614 3.901 0 40 JHAB Nc1c(C(=O)NCc2ccccc2)nsc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 33171867 JJUVBDJZNNVYBY-UHFFFAOYSA-N 489.523 3.637 0 40 JHAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)C(C)C)cc1 35317514 LQSTUTXRLJHXLO-FQEVSTJZSA-N 471.558 3.821 0 40 JHAB O=C(Cn1nc2c(SC3CCCCC3)nccn2c1=O)Nc1ccc(Br)cc1 35528150 MQVWYAMKWAOTAX-UHFFFAOYSA-N 462.373 3.717 0 40 JHAB COc1cc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc(OC)c1OC 45943021 BRRIIPQEPBEMHL-UHFFFAOYSA-N 457.483 3.723 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nc3[nH]ncc3c2=O)cc1Cl 51316589 MUHVTYUTZADIFI-UHFFFAOYSA-N 485.953 3.819 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1F)c1ccc2nsnc2c1 59294090 AXJMUDCZQFXXAE-UHFFFAOYSA-N 458.281 3.562 0 40 JHAB CNS(=O)(=O)c1cc(-c2nn([C@H](C)C(=O)Nc3ccccc3C)c(=O)c3c2CCCC3)ccc1C 64580148 KPEOHWSARHOANK-GOSISDBHSA-N 494.617 3.514 0 40 JHAB O=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)[C@H]2CSCN2C(=O)c2ccccc2)CC1 69532210 AMRXREDCNORJFR-HXUWFJFHSA-N 472.998 3.622 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cccc(OC)c21 100820317 MRAZOJCTQYDQQY-OQTLSSFXSA-N 473.620 3.893 0 40 JHAB CC(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)n2C 100823794 BUUQWIGXILEODD-LCUIJRPUSA-N 494.598 3.764 0 40 JHAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N(C)Cc1ccccc1F 222778390 YSHGDVXQQKQXCP-UHFFFAOYSA-N 468.550 3.923 0 40 JHAB C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222880818 CMCWFCIXPSFTMQ-KRWDZBQOSA-N 455.917 3.987 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 223859678 IEWVBZTUPAHASR-UHFFFAOYSA-N 486.521 3.577 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224195510 DTVRSOLKHZJACY-XMMPIXPASA-N 487.666 3.828 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225716544 NASLQVQOMNNUSL-HXUWFJFHSA-N 464.584 3.526 0 40 JHAB COc1cccc2c1O[C@](C)(CCC(=O)O)[C@@H]1CC3(CO[C@@H]21)CN(C(=O)c1ccc(N(C)C)cc1)C3 257212562 CDYVXPOCCOYPON-SSEPRJSISA-N 494.588 3.997 0 40 JHAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc(-c5cn(C)nc5C)no4)C3)o2)c1 257214161 CKVMQGTYQYHBIZ-SFHVURJKSA-N 461.522 3.991 0 40 JHAB Clc1cccc(Oc2nccnc2[C@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)c1 257220493 DLAZYNXEELVJCF-SFHVURJKSA-N 466.973 3.929 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@@H](Cc2ccccn2)C1 257251019 JPAZYPDEPJHQCF-NRFANRHFSA-N 472.593 3.805 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1C 260736856 JBQFQIQNJMRRDB-SJLPKXTDSA-N 450.988 3.935 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(Cl)cc3)Oc3ccccc32)cc1 260841796 CUCOJPPKNWZIOE-HSZRJFAPSA-N 486.977 3.664 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260901738 NMJWHYCFWJQMDN-IBGZPJMESA-N 486.977 3.800 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c(OC)cc1Cl 408590402 HBKHBDJJRKXZNX-UHFFFAOYSA-N 490.965 3.853 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1 408597991 YOAWLDVMKIZRLM-UHFFFAOYSA-N 485.650 3.514 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408645864 MYADYKSCTCDZJG-HXUWFJFHSA-N 466.534 3.597 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@@H]2C1 408648319 XVTKQLSEZXUIDT-NNYHOXTNSA-N 460.530 3.566 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408672751 ZVTQOZIVXSVERE-QDGJQWLKSA-N 466.921 3.979 0 40 JHAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)c1 409097445 NFTJNKGCLSOMCA-FYJGNVAPSA-N 473.485 3.881 0 40 JHAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)OCC(=O)N3)c2ccccc21 575443401 BFUKYDRSMDBHGK-LJQANCHMSA-N 464.522 3.584 0 40 JHAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1OCCCn1cccn1 585274435 LCANZRGXNWJECN-SANMLTNESA-N 451.567 3.767 0 40 JHAB CS(=O)(=O)N1CCC[C@H](c2nnc3sc(-c4ccc(OCc5ccccc5)cc4)nn23)C1 1505838454 OPRMMXKBLOZAOB-SFHVURJKSA-N 469.592 3.571 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1cccc(F)c1)CC2 1549166532 FZZRRXXSIPBTGE-QFIPXVFZSA-N 451.542 3.537 0 40 JHAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NC[C@@H]2CCCO2)c1 891041 FGUHRDIBAQRUPK-NRFANRHFSA-N 479.602 3.663 0 40 JHAB CC(=O)c1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(CSC2=NCCS2)c1 2643623 GUJBFLVDXNCBQR-UHFFFAOYSA-N 478.617 3.695 0 40 JHAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)C1=O 2651460 RHFWERGXHIIMIC-HXUWFJFHSA-N 499.192 3.882 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1OC 2691743 UPSUARJMUUVAHZ-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB COC(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)cc1 3232001 YUYOGNUWHMHUND-KRWDZBQOSA-N 464.543 3.543 0 40 JHAB CSCC[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)c1nc2ccccc2[nH]1 3371203 NHZMHXOONURCDF-IBGZPJMESA-N 492.692 3.952 0 40 JHAB COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN(C)Cc3ccccc3)on2)cc1 8623778 QVNNNWHQVXSOFN-ZEQRLZLVSA-N 476.621 3.790 0 40 JHAB biogenic,in-vitro CC(=O)c1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 8690616 GFWQGEIRHRWBLE-UHFFFAOYSA-N 458.470 3.601 0 40 JHAB Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)c1C 8718153 NPDUECRJZTZCQC-UHFFFAOYSA-N 468.487 3.783 0 40 JHAB CCOc1ccc(C(NC(=O)c2ccc(OC)cc2)NC(=O)c2ccc(OC)cc2)cc1OC 8763520 KGVXDYOMGKTECO-UHFFFAOYSA-N 464.518 3.970 0 40 JHAB CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)N[C@H]1CCCc2ccccc21)C(C)C 8880258 MWXHWDLXATWLMA-XUZZJYLKSA-N 452.551 3.577 0 40 JHAB Cc1ccc2nc(N3CCN(C(=O)[C@@H]4CC=CC[C@H]4C(=O)O)CC3)nc(-c3ccccc3)c2c1 9019602 VKPOPKZBSRFKMQ-NHCUHLMSSA-N 456.546 3.921 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(OC(F)F)cc1 9127358 RJYSFQYQBZCZTA-UHFFFAOYSA-N 488.289 3.893 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 9356132 LYQBTNUHFDKFQO-HNNXBMFYSA-N 486.421 3.505 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=S)NC(=O)C3CC3)c2)c1 9373610 GDJAEYIZOWXSSU-UHFFFAOYSA-N 468.398 3.781 0 40 JHAB Cc1cc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)ccc1Br 9377590 CGQZTYGZHDGRPS-UHFFFAOYSA-N 483.432 3.630 0 40 JHAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Cl)cc1Cl)N2c1ccc2c(c1)OCO2 9410442 OWMFFNSRAJIZRW-JKSUJKDBSA-N 471.387 3.997 0 40 JHAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 9413168 TVVWIHNUTCRICS-UHFFFAOYSA-N 479.509 3.989 0 40 JHAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc1)n2C 9443672 ILURARGOQNRHIL-KUEXCRODSA-N 473.620 3.656 0 40 JHAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)nn12 9449574 JIKHEBZTOCLZJS-SFHVURJKSA-N 465.579 3.663 0 40 JHAB Cc1ccccc1-n1ccnc1SCC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9477126 YXLDEUOPLHMQJX-UHFFFAOYSA-N 497.580 3.800 0 40 JHAB Cc1ccc2nc(CSc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4o3)cc(=O)n2c1 9481727 XSDBABUMQUIXIS-UHFFFAOYSA-N 470.576 3.611 0 40 JHAB Cc1ccc(-n2c(CCC(=O)OCC(=O)N3[C@@H](C)CCC[C@@H]3C)nc3ccccc3c2=O)cc1 9562243 SZIMGBCSEIOOIQ-PMACEKPBSA-N 461.562 3.959 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)ccc1Cl 9562333 LCITUVKWJFXPLU-UHFFFAOYSA-N 482.949 3.542 0 40 JHAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9593195 UDYJJLOODSWLKY-FQEVSTJZSA-N 477.652 3.542 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1C 9600162 CQZZUHYQRVVPAV-UHFFFAOYSA-N 456.549 3.909 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 9646651 FZQLQRVRYITSLK-UHFFFAOYSA-N 465.535 3.840 0 40 JHAB O=C(COc1ccc(Br)cc1Br)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9669760 LTRVFDLIKZJIIP-AWEZNQCLSA-N 495.233 3.549 0 40 JHAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9742737 XBMDIOGDVAWGEG-QHCPKHFHSA-N 459.612 3.810 0 40 JHAB O=C(CSc1ncnc2ccccc12)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9949430 NKSCJQOVQRFDSW-UHFFFAOYSA-N 456.593 3.925 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)NCc1ccccc1 9959617 IHEZFVKMFFYHNU-UHFFFAOYSA-N 455.539 3.743 0 40 JHAB O=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10186939 CSFUZBNBPLKTFD-LBPRGKRZSA-N 472.411 3.912 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)c1 10333909 FFBQWRNOAHZIGY-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3ccccc32)cc1OC 10338797 DSUMRYDEDLEFAT-UHFFFAOYSA-N 450.878 3.706 0 40 JHAB Cc1ccc(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cc1NC(=O)c1ccco1 10707497 MTOXYANYFVOBEO-UHFFFAOYSA-N 469.563 3.598 0 40 JHAB O=C(CCC(=O)OCCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12293912 OWUAIHLJDZBDEU-UHFFFAOYSA-N 473.576 3.839 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(=O)c3ccccc3o2)c1 12557055 RJHXJPBHBKSNRH-UHFFFAOYSA-N 466.471 3.560 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)CC2)cc1 12574445 QSDZVDVMRRURIY-XMMPIXPASA-N 498.624 3.989 0 40 JHAB CN1C(=O)[C@H](C(c2ccc(F)cc2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12749092 MABCJNALMSRMQF-DHIUTWEWSA-N 456.473 3.860 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(CN2C(=O)C(=O)c3cc4c(cc32)OCCO4)CC1 12882051 ZZYUNEBHCAIQJL-FQEVSTJZSA-N 496.535 3.533 0 40 JHAB Cc1ccc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)cc1S(=O)(=O)N(C)C 12911273 DDUMSBJFOMGEQF-QFIPXVFZSA-N 475.661 3.955 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1 12991761 ZXMPIELSAYFFAE-UHFFFAOYSA-N 487.803 3.672 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2ccc(-n3ccc(C)n3)nn2)cc1 13010048 GNDHFALYDJCTHT-UHFFFAOYSA-N 450.524 3.832 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1 13070016 SYGLDDWMVPMQEU-JLHYYAGUSA-N 464.572 3.578 0 40 JHAB CCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc3c(cc2[nH]c1=O)OCO3 13086007 HCBVIQJTASTMPH-DEOSSOPVSA-N 450.491 3.548 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1C 13501517 FLXZXOKVIDADOV-AREMUKBSSA-N 492.551 3.785 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccncc1 13508080 BUVZPHDXFQPRBH-VWLOTQADSA-N 474.561 3.936 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CCC(c4nc(-c5ccncc5)n[nH]4)CC3)sc2c1 13565347 HEOZMXDYSBNHSM-UHFFFAOYSA-N 463.567 3.693 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)cc1OC 13567526 ZPWPVWOJSWAZLW-OAHLLOKOSA-N 455.511 3.703 0 40 JHAB C[C@@H]1CCCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)C1 13648938 NTDCFHTUHOKUGV-MRXNPFEDSA-N 451.386 3.903 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C[C@@H](C)O1 14095699 GDOUKQYGISHSFS-OKILXGFUSA-N 472.394 3.842 0 40 JHAB COc1ccc(CN(C)C(=O)Cn2cnc3c(Br)cc(Br)cc3c2=O)cc1 14117587 VUHNAPKXRZNJRJ-UHFFFAOYSA-N 495.171 3.589 0 40 JHAB O=C(COc1ccc(I)cc1)NCc1ccc(CN2CCCCC2)cc1 15614183 YSQLAJQIVBETIY-UHFFFAOYSA-N 464.347 3.972 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2cccc(C(F)(F)F)c2)c1 15642829 OZTKSHVMINEKPA-UHFFFAOYSA-N 499.555 3.754 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16678273 HFJMSZDZEWCKME-UHFFFAOYSA-N 484.315 3.905 0 40 JHAB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)n2)cc1 16946052 ALBULXPAHXTZRK-LLVKDONJSA-N 477.468 3.965 0 40 JHAB CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCCC1 17792847 VOAFXOZAFNYMCQ-UHFFFAOYSA-N 476.470 3.775 0 40 JHAB COc1cc([C@@H]2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC 19899762 PYAOHVCKODNMDI-FQEVSTJZSA-N 488.588 3.737 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(F)c(C(F)(F)F)c1 20021874 SBUBBWBANDUMFR-UHFFFAOYSA-N 460.449 3.955 0 40 JHAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@H](C)N1CCN(Cc2ccccc2)CC1 20229887 YBRWVLVVDXVCQY-SFHVURJKSA-N 494.592 3.507 0 40 JHAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 20714604 REIGFDYMITZSJB-UHFFFAOYSA-N 472.544 3.695 0 40 JHAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)CC1 22512184 LUMADGRRBMANEA-UHFFFAOYSA-N 490.497 3.773 0 40 JHAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)c1ccc(-c2ccccc2)cc1 22790966 MTRLJCWGJBBZFG-OAQYLSRUSA-N 474.580 3.926 0 40 JHAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 23120934 RPMUVTRWKRALLN-CQSZACIVSA-N 456.905 3.507 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 25106834 XUUKSLBJFMDFHU-LJQANCHMSA-N 458.474 3.783 0 40 JHAB CCN(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1nc2ccccc2s1 26908018 PDPAOYBZFKXXQD-OAHLLOKOSA-N 454.577 3.510 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 27238279 UDZGORKAIDFIFP-INIZCTEOSA-N 463.987 3.518 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccccc1 28296191 JYFWQLWQLFBEFF-ZMIGGIFCSA-N 498.608 3.601 0 40 JHAB C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N(C)Cc1c(Cl)nc2sccn12 32754393 PDRMQHTVHBLIJX-PXRHCINRSA-N 450.008 3.664 0 40 JHAB CCOc1ccc(C(=O)c2ccccc2C(=O)NC[C@@]2(N3CCOCC3)CCSC2)cc1OCC 32915042 TYCCNOKWMIRYED-MHZLTWQESA-N 498.645 3.653 0 40 JHAB Cc1cccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c1-n1cccc1 32933157 HTTTYFNFHFBIML-UHFFFAOYSA-N 473.964 3.947 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)Nc1cc(Cl)ccc1F 32945553 HHOHDIUTUUJNSQ-UHFFFAOYSA-N 495.942 3.954 0 40 JHAB Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33271956 ZEEJYDZEWRARLH-UHFFFAOYSA-N 491.569 3.525 0 40 JHAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCc3cc(F)cc(F)c3)nnc12 33292176 VPYMYTXALOVJEX-UHFFFAOYSA-N 471.533 3.777 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nccc(N3CCN(c4ccccc4)CC3)n2)c1 33309865 MTBZIHBUPGAPSL-UHFFFAOYSA-N 465.579 3.551 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325572 SAHXCLZRJKBSTB-FQEVSTJZSA-N 457.983 3.844 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nc3c(Oc4ccc(C)cc4)nc4ccccc4n3c2=O)c1 35424760 LBPUSSWMLXHXFH-UHFFFAOYSA-N 485.500 3.801 0 40 JHAB CCCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc(OC)cc3)nnc12 35528629 ZPRIEUDCLPTQQG-UHFFFAOYSA-N 453.568 3.554 0 40 JHAB Cc1cc(C)n2nc(CCCNC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2n1 40150188 DIYMXISVZYYJLR-UHFFFAOYSA-N 490.029 3.537 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)N[C@H](C)c3cc4c(cc3Br)OCCO4)cnc12 40156017 CLIUHDFKIHTGHK-CQSZACIVSA-N 472.339 3.506 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccsc2c1=O 57425773 CGAPRXCLCZMUMD-UHFFFAOYSA-N 454.371 3.598 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2sccc21 57426585 IMZPUOIGQQXOOG-UHFFFAOYSA-N 463.559 3.791 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1ccc(Cl)cc1F 57493929 INTYGXVJVADXMF-UHFFFAOYSA-N 463.943 3.960 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccccc2)cc1OC 59516202 NGROTCWKVSSTJR-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)cc1 67219347 SVOBAGIYKRKHTH-UHFFFAOYSA-N 490.907 3.904 0 40 JHAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(c2ccccc2Cl)CC1 67262416 BHKDBIMLUKLIDD-UHFFFAOYSA-N 479.943 3.694 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 100751175 OXCMENIPECJHDG-XWOVPUAZSA-N 461.901 3.937 0 40 JHAB O=C(O)C12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2 101092737 RRCXMBPBWLMHDL-WXNNJLFXSA-N 457.914 3.792 0 40 JHAB CC(C)CCON1C(=O)[C@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C[C@]4(Cl)C(Cl)=C3Cl)[C@@H]2C1=O 104089899 CREZJRTXHZUNDH-XQPWCYOBSA-N 455.165 3.640 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(F)c(F)c1 223117407 RTJGIHUSMPBQPF-UHFFFAOYSA-N 470.548 3.513 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1Cl 223908339 YTWFNOWFISTQSZ-ZDUSSCGKSA-N 450.973 3.960 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224467954 HHBRASXZFZTSNS-QKLQHJQFSA-N 494.419 3.578 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 224679331 IOAJYFQNVDTZEQ-UHFFFAOYSA-N 499.401 3.785 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225081752 HTSIMPKRYNUTGT-XMMPIXPASA-N 487.666 3.910 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 225183789 CADNOALPODURKU-UHFFFAOYSA-N 453.004 3.594 0 40 JHAB CCCc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225195662 GJNFRAGGDPPKFD-UHFFFAOYSA-N 488.650 3.950 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br 225432989 KYKPPFAXJQHCQE-GFCCVEGCSA-N 457.727 3.784 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)C1CCCCC1 408636117 LJDJPAFLXAGHMU-UHFFFAOYSA-N 485.650 3.676 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 408658803 RLXGDTQODKISOQ-LBPRGKRZSA-N 481.730 3.646 0 40 JHAB 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)cc1C 408660139 LHNXWWBEKRCWSX-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Cl 408661247 MGRSHOIJHIDFDL-NZKJHGSESA-N 492.959 3.549 0 40 JHAB CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1 409030891 FPPSTVMRGVJRBI-IAAPFODBSA-N 476.598 3.977 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 409113868 GDJDWQBPUMXDMC-UHFFFAOYSA-N 466.865 3.781 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 409338268 GXBUFLMGDMOKQY-UHFFFAOYSA-N 489.446 3.678 0 40 JHAB COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414441 VTQAOGRCZSLVAH-OAQYLSRUSA-N 474.513 3.980 0 40 JHAB CC(C)(C)NS(=O)(=O)Cc1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 509782472 MEWVVAJJLSSPNQ-UHFFFAOYSA-N 491.569 3.957 0 40 JHAB CC[C@@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(Cl)cc1 512770878 PTAZIYIGICSZMN-HXUWFJFHSA-N 450.992 3.549 0 40 JHAB CC(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1 643580436 IVCFHCAYEWDFAB-UHFFFAOYSA-N 451.567 3.794 0 40 JHAB CC(=O)NCC(=O)N1[C]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 1560410861 RSWDBQUAZIZMSC-SFHVURJKSA-N 473.479 3.897 0 40 JHAB CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 2050096 RCGJLOVWKYWIAM-HXUWFJFHSA-N 487.475 3.529 0 40 JHAB biogenic Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4c3OC(C)(C)C4)cc2)nc(C)n1 3296880 ZGPZQGRKMHPNPM-UHFFFAOYSA-N 482.562 3.625 0 40 JHAB COc1ccc(CCNC(=O)COC(=O)c2ccc(-n3nc(SC)sc3=S)cc2)cc1 3427232 LQFBZAJUUZZNBG-UHFFFAOYSA-N 475.617 3.909 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(Cl)c1 3430520 MCESUUZIWBDINK-UHFFFAOYSA-N 476.938 3.824 0 40 JHAB C[C@H](NC(=O)CSc1nnc(COc2ccccc2F)n1N)c1ccc2c(c1)CCCC2 8899435 SLIXDNLEUIZFKL-HNNXBMFYSA-N 455.559 3.558 0 40 JHAB Cc1cc(C)c2oc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8915267 WBGVHJNAPZJEIF-SFHVURJKSA-N 459.951 3.893 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094894 OMFOKZPDGUQZRO-FQEVSTJZSA-N 472.950 3.640 0 40 JHAB O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 9289642 QFAXQWDAHOOCQZ-UHFFFAOYSA-N 481.555 3.775 0 40 JHAB Cc1ccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)s1 9438600 FYNHJSRBAFTOKL-GOSISDBHSA-N 485.949 3.954 0 40 JHAB C[C@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)cc1 9464737 SSGOFFMNGABWLI-IBGZPJMESA-N 494.617 3.545 0 40 JHAB CCc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 9507096 XHVDNPKNJGPRDM-UHFFFAOYSA-N 457.596 3.513 0 40 JHAB Cc1oc2cc(OCC(=O)N3CCN(c4ccccn4)CC3)ccc2c(=O)c1-c1ccccc1 9547780 CJGKZORENMDIAZ-UHFFFAOYSA-N 455.514 3.891 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(Br)cc1 9663802 PXWLFWRGACSHCX-UHFFFAOYSA-N 467.385 3.814 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C1 9667780 QBHOLQXNAUFBCJ-CQSZACIVSA-N 466.943 3.507 0 40 JHAB CCc1nc2ccccc2n1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9721426 UZFQRGNJYOWWLD-UHFFFAOYSA-N 492.557 3.809 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)C[C@@H](C)O1 9764879 RKXLUSJVQLDHAI-QZTJIDSGSA-N 480.590 3.800 0 40 JHAB C[C@H](NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1ccc2c(c1)OCCO2 9950804 XLXVMESDCWIVPD-AWEZNQCLSA-N 465.506 3.913 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1C 9974571 GVQUIMGNWHYPKH-HSZRJFAPSA-N 470.635 3.886 0 40 JHAB O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1 9981278 XKYYFTKZSIJEFS-HSZRJFAPSA-N 469.603 3.783 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10299936 DPEPAYHVNRIKAO-UHFFFAOYSA-N 498.601 3.575 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1S(=O)(=O)N(C)C 10321800 LKXGFXJLNWKKPY-UHFFFAOYSA-N 450.520 3.513 0 40 JHAB O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 11546792 INUHBEHYPBZYGN-OAQYLSRUSA-N 483.572 3.821 0 40 JHAB O=C1C[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12390738 RWLQWEWNGGZKJS-OAHLLOKOSA-N 484.343 3.704 0 40 JHAB C[C@H](SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1nc2ccccc2[nH]1 12582611 NPHLGJKWVCFPSB-AWEZNQCLSA-N 497.017 3.683 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 12683681 SNPOAKVZASDROC-UHFFFAOYSA-N 479.584 3.886 0 40 JHAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 12687357 LIRJXXNACOAWNR-RXFWQSSRSA-N 473.554 3.998 0 40 JHAB CNC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1 12753263 HEODCXUZYVKYHV-DEOSSOPVSA-N 465.575 3.711 0 40 JHAB COc1cccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)N(C)C)c1 12882443 UXTRXTNJYRRIIN-QFIPXVFZSA-N 476.602 3.861 0 40 JHAB C[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 12987489 FOIOPALOOCWYCA-HXUWFJFHSA-N 479.602 3.664 0 40 JHAB COc1cc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1Cl 13007258 QBQZHHQHBHIBIB-ZDUSSCGKSA-N 458.989 3.767 0 40 JHAB Cc1cc(N2CCN(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)nc(C(C)C)n1 13163492 JSTCYDXIEGPRKE-LJAQVGFWSA-N 498.631 3.678 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500655 VDELKYMHKHREIO-DEOSSOPVSA-N 480.613 3.918 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)o1 13506635 PBURTQWIXILFLN-XMMPIXPASA-N 463.534 3.740 0 40 JHAB CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1 13509621 VITIAVBLGJPBLN-UHFFFAOYSA-N 470.595 3.855 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1C(=O)N1CCCCC1 13612653 DIUSXRTZYYBWGJ-FQEVSTJZSA-N 458.580 3.902 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1 14129037 FHGGVKRDLXBWER-UHFFFAOYSA-N 489.553 3.844 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCOCC1 14291895 GVKIWOBOVZYUOA-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 14359881 HCMDVSNTMLGWIK-UHFFFAOYSA-N 490.940 3.715 0 40 JHAB O=C(NCCCn1cnc2ccccc21)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15137733 LELSRSMDOCWXBG-UHFFFAOYSA-N 452.511 3.796 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cccc(OC)c2OC)c2cccs2)cc1 15780781 AVRBEOFFDWHHSV-HXUWFJFHSA-N 461.561 3.719 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21 16000772 NZYCMCCCVXKSJG-WYNJNVBPSA-N 451.526 3.888 0 40 JHAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)s1 16047802 GNXNWRZUJBFNNO-UHFFFAOYSA-N 486.325 3.707 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 16188274 XYPQHTVBLMOWJK-UHFFFAOYSA-N 472.950 3.839 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 16638980 RDUJOTHRBYFNLR-UHFFFAOYSA-N 468.959 3.565 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2)n2c1nc1ccccc12 20675327 SGNBCGBZSPUWAW-YADHBBJMSA-N 451.523 3.969 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(C)c2)cc1OC 20957024 CNWHFGYAYYLJDG-UHFFFAOYSA-N 472.538 3.925 0 40 JHAB O=C(NC1CC1)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 22193108 XZUQNXVHKBRSBN-UHFFFAOYSA-N 496.416 3.925 0 40 JHAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)[C@@H]1C 22916066 POUWGWGAHSEDQM-QINHECLXSA-N 488.982 3.856 0 40 JHAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929286 KJCWCOIHYAIIQZ-RUZDIDTESA-N 460.532 3.907 0 40 JHAB CC(=O)N1CCc2cc(NC(=O)COC(=O)c3cc(C)n(Cc4cccs4)c3C)ccc21 23034530 NNRCNPGGISACRG-UHFFFAOYSA-N 451.548 3.919 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3C(=O)Nc3ccccc3)cc2)cc1 23131380 LZUCPEBFUOJRPH-XMMPIXPASA-N 491.569 3.933 0 40 JHAB Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1 23181304 RELLPZMESAZHJA-CPJSRVTESA-N 494.636 3.880 0 40 JHAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 24601201 JMLUAJHPGUKENU-FQEVSTJZSA-N 462.516 3.902 0 40 JHAB CCOc1ccc(NC(=O)C[S@@](=O)Cc2ccc(OC(F)F)c(OC)c2)cc1OCC 24828908 FSEAAJZSIYSOBI-WJOKGBTCSA-N 457.495 3.981 0 40 JHAB O=C(NCCN1CCOCC1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 25180653 MOERLBZHBZCQRL-FQEVSTJZSA-N 495.023 3.513 0 40 JHAB CS(=O)(=O)N1CCC(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)CC1 25349772 MOLJJQJJTJVRII-LJQANCHMSA-N 459.999 3.741 0 40 JHAB CCn1c(CCC(=O)N2CCC[C@H]2c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 25539982 IKSIFTUJNFRZOJ-NRFANRHFSA-N 472.586 3.742 0 40 JHAB COc1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccc4c(c3)OCO4)[C@@H]2C1=O 26771620 QNZNUVHZYHPTHE-QUMGSSFMSA-N 494.503 3.822 0 40 JHAB biogenic CCOC(=O)c1sc(N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)c(C(=O)OC)c1C 28294194 NODLSHJLJBLCPX-OAHLLOKOSA-N 459.779 3.900 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(C)s1 28939104 RBEUYDXQHLRNMG-UHFFFAOYSA-N 486.571 3.873 0 40 JHAB CN(CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)S(=O)(=O)c1ccc2c(c1)OCCCO2 29602503 PXUGJZKKJHVTQA-UHFFFAOYSA-N 464.543 3.678 0 40 JHAB O=C(Cc1csc(Cc2ccccc2)n1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 30557324 WOWXGKSWXABWCK-UHFFFAOYSA-N 465.604 3.732 0 40 JHAB Cc1ccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)n3c2)cc1 32951584 LVHMTANFOLOOIO-UHFFFAOYSA-N 475.530 3.792 0 40 JHAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccc(F)cc1 35399795 JODGAMYJMPTWOW-UHFFFAOYSA-N 458.468 3.994 0 40 JHAB COc1ccc(-c2noc(-c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)n2)cc1OC 38652338 RYAMSJRDHSHHPH-UHFFFAOYSA-N 470.485 3.667 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)Oc2ccccc21 38755716 MRQOHPBDBFCFLN-RPWUZVMVSA-N 450.560 3.818 0 40 JHAB Cc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 41089515 YCQPKZLSAMZSRA-UHFFFAOYSA-N 459.911 3.938 0 40 JHAB Cc1cccc(CSCCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 44786508 MOIBHJQWAOPSBF-FQEVSTJZSA-N 469.028 3.615 0 40 JHAB COc1cccc(-n2cc(C(=O)O)c3c2[C@@H](c2ccc(OC)c(OC)c2OC)CC(=O)N3)c1 49543306 IPBWVCZJHQTHBC-MRXNPFEDSA-N 452.463 3.684 0 40 JHAB biogenic C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)N1CCN(c2ncccn2)CC1 58170298 IBLJKZBHPWXXHT-UWJYYQICSA-N 464.957 3.611 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 61695612 KYTUPBJMSXBALP-UHFFFAOYSA-N 481.593 3.950 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1Cl 71772547 PVUXNDNPUMTYPB-MRXNPFEDSA-N 488.997 3.560 0 40 JHAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 72274616 JUJOGTMBIZCIDI-CJFIXGCPSA-N 458.628 3.674 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(OC)c3OC)n2)cc1F 98211488 AMQLDELEITWTPJ-UHFFFAOYSA-N 466.469 3.686 0 40 JHAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc1)n2C 100860494 IHVNZSSRIHYMIB-FTOHGRHOSA-N 473.620 3.943 0 40 JHAB O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 101943523 YCBLIBGYDLDINY-IJEWVQPXSA-N 489.372 3.700 0 40 JHAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102760664 JWRCGTJYUIJFDO-AOHZBQACSA-N 478.476 3.903 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3Br)s2)cc1 223175348 VRXYKKRAYBGDRU-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)s2)cc1 223618017 KOBYAGYGHVLRNB-GFCCVEGCSA-N 466.972 3.660 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 223731752 XWQQQMGQVJUMGS-XMMPIXPASA-N 476.573 3.859 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)C)CC2)cc1 223786662 XAFQPIPHACYYQN-UHFFFAOYSA-N 458.624 3.855 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224535686 PNUUPFNCZUUYNX-DEOSSOPVSA-N 487.666 3.595 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1C(=O)N1CCC(C)CC1 224615064 KMSJPVIJDOMYMY-UHFFFAOYSA-N 485.650 3.642 0 40 JHAB CSc1ccccc1N(CCCC(=O)NCCOc1ccc(C)c(C)c1)S(C)(=O)=O 224880236 ZTFRFBCOPQWDKV-UHFFFAOYSA-N 450.626 3.767 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225016132 UORVLVNZOMLKNA-UUOWRZLLSA-N 466.559 3.837 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)s2)c1 225255927 VKLKSPOHXMPEAW-UHFFFAOYSA-N 492.026 3.572 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225483738 UYUFUKPZOGOKAA-OAHLLOKOSA-N 480.362 3.726 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225622275 ZUQBUHYGYJKBLI-PGRDOPGGSA-N 494.057 3.828 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1 225803715 MCUXJTINEMGBEY-HNNXBMFYSA-N 470.642 3.502 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O 226060383 XRWQKQHMCSQIQG-UHFFFAOYSA-N 457.365 3.859 0 40 JHAB 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]2c1cccnc1 245241475 FLRWDHRYZCZMLF-FUIGDMOMSA-N 479.558 3.648 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C(N)=O)C1 248339334 STRAYBVOOPMCFO-HUUCEWRRSA-N 475.636 3.787 0 40 JHAB Cc1ccc(N2C[C@]3(CCCN(C(=O)c4cccc(Nc5ncccn5)c4)CC3)OCC2=O)cc1 257235504 GYDLHJLYUJXDRE-HHHXNRCGSA-N 471.561 3.957 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(Cc4ccccc4OCC(=O)O)C[C@H]3C[C@@H]21 257272308 NBXICJYUOAOVKG-XICBGYMWSA-N 453.535 3.995 0 40 JHAB C[C@@]1(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(F)c(F)cc2OCC(=O)O)C1 257319842 VUGRTRITUOFTIS-MIZPHKNDSA-N 483.895 3.932 0 40 JHAB COc1ncccc1C(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257328599 XGJIBEZIJQKAAB-IDAKWDCBSA-N 466.534 3.859 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)C2)cc1 260836484 PYQYYKYXGRLKQN-XMSQKQJNSA-N 456.608 3.852 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 261097040 VFAUVLHTKWIOAX-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1ccc(Br)cc1 408652750 CVBXAWYIGMEEHS-OALUTQOASA-N 483.318 3.700 0 40 JHAB 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COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C)CC3)C[C@H]2C(C)C)c1 30880777 CJUAPUCTSBZRHL-HFMPRLQTSA-N 456.631 3.835 0 40 JHAB biogenic,in-vitro COc1ccc([C@@H](C)NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1OC 30955689 ILIBADMQPWTLMA-QGZVFWFLSA-N 450.539 3.843 0 40 JHAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCCC3)sc21)N1CCc2ccccc21 32615322 JUXFFPAYLLAZBB-UHFFFAOYSA-N 457.559 3.710 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCCC4)sc32)cc1 32615505 NJRKMRNDGARSDA-UHFFFAOYSA-N 493.545 3.529 0 40 JHAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 32620603 JZADNDKXZXGOJN-CYBMUJFWSA-N 473.938 3.967 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c(C)c1 32639972 OOPMMZWIKHMVGO-VQTJNVASSA-N 478.039 3.666 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 32640234 RBFQHIZVKPGZQK-SFTDATJTSA-N 457.621 3.634 0 40 JHAB O=c1c2cc3c(cc2nc(SCc2nc(-c4cccc(F)c4)no2)n1C[C@@H]1CCCO1)OCO3 33279750 NKEVEZFRMLYDFF-HNNXBMFYSA-N 482.493 3.786 0 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CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)S1 96117012 XIIPDKFWTPQNRJ-JLTOFOAXSA-N 482.562 3.805 0 40 JHAB CCc1ccc(/C=c2/s/c(=C\C(=O)c3ccccc3OC)n(Cc3nnsc3Cl)c2=O)cc1 96920442 KOSQHIHUKJMJTJ-RCTYKDGCSA-N 498.029 3.526 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422432 RXMMEWSBLGJVDU-MGQBIDJDSA-N 482.536 3.716 0 40 JHAB O=C(NC[C@@H]1CCCCN1Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 107345272 OOUGEVGPMSIISH-ZCYQVOJMSA-N 451.586 3.778 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222896988 VNSLZSKXUFBOPT-AWEZNQCLSA-N 463.397 3.800 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 223470786 HEBJMZFUYQFYRC-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB C[C@@H](C(=O)NCCOc1ccc(F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223782266 RLRJDQRREHWORA-SFHVURJKSA-N 472.538 3.968 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223910966 FCPRCVBAVHANBP-OAHLLOKOSA-N 490.387 3.923 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC2CCCC2)c1 224041864 GEZHNKGOAKIRTG-LJQANCHMSA-N 466.578 3.875 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)c(OC)c1 224717758 ZAFIOVAPOFBYBE-HNNXBMFYSA-N 496.998 3.891 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225112719 NXTVPFPPGIGWTK-XMMPIXPASA-N 487.666 3.711 0 40 JHAB Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)Nc1cccc(C)c1C 225250905 NDOTVOHVNFIDTK-FQEVSTJZSA-N 466.559 3.982 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)ccc1Cl 225793166 GKWCOBUXNQUMEG-IBGZPJMESA-N 468.959 3.709 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3[nH]ncc3c2)CC1 257211500 BZBQFRXKYZHOMU-OAQYLSRUSA-N 462.594 3.759 0 40 JHAB Cc1ccc(N2C[C@@]3(CCCN(C(=O)c4cccc(Nc5ncccn5)c4)CC3)OCC2=O)cc1 257235505 GYDLHJLYUJXDRE-MHZLTWQESA-N 471.561 3.957 0 40 JHAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2cccc(OCc3c(C)noc3C)c2)cc1 257250119 JLCOFEHVLGDCDC-RUZDIDTESA-N 463.534 3.925 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2CC[C@@H]3[C@@H]2CCCCC(=O)N3Cc2cccc(C)c2)cc1 257266616 MDSMPUXKAMJPNG-LOSJGSFVSA-N 462.594 3.938 0 40 JHAB Cc1ccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)s1 257292723 QMRWEYGMRIJLEP-HSZRJFAPSA-N 465.015 3.609 0 40 JHAB CC(C)c1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1 257292730 QMSIIOGHOWJBNT-AVRDEDQJSA-N 489.016 3.525 0 40 JHAB O=C(CN1CCOC[C@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2)Nc1ccc(OC(F)F)cc1 257304557 SMEHVLXDXIKOPT-QFIPXVFZSA-N 481.883 3.608 0 40 JHAB Cc1cc2ccccc2n1CCC(=O)N(C)C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1 257310566 UFQQKHWRNSFFPO-MHZLTWQESA-N 457.578 3.773 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260983245 BHJOYKOJSJOCOH-SJORKVTESA-N 498.020 3.577 0 40 JHAB O=C(c1ccccc1)N1CCN(C(=O)c2nc(-c3ccn(Cc4cccnc4)c3)n3ccccc23)CC1 306124534 BSXTXYFUMXENEE-UHFFFAOYSA-N 490.567 3.844 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1NC(=O)c1ccc(Cl)cc1 408556237 HEOGYTDQDVADCD-UHFFFAOYSA-N 473.938 3.891 0 40 JHAB CCCc1nc(S/C(=C\c2cc(Br)c(I)o2)C(=O)O)n[nH]1 408633032 VCXQZAPCKZLZBJ-YVMONPNESA-N 484.113 3.935 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408650486 BAFYKGRFAJBLNP-NRFANRHFSA-N 480.561 3.911 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 408653617 JATYPWDQYKSPMS-INIZCTEOSA-N 492.450 3.807 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(C)ccc4C)cc3)C(=O)[C@H]21 408659537 JXZFMEGIFQCDCH-VKFKNLQPSA-N 458.514 3.801 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)c(Br)o2)C1=O 408950480 FIGHOPAAFVWYIJ-QPEQYQDCSA-N 483.116 3.644 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409105380 IWZIDIXEIUPPMX-ITICKHJUSA-N 472.035 3.819 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2ccccc2F)CC1 409244193 ZELKZDULBXOUSP-UHFFFAOYSA-N 473.614 3.718 0 40 JHAB C[C@H](NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C)c1ccccc1 409365427 ZHRSGTBDPVMBGF-DBTPVHCXSA-N 469.998 3.768 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 596028920 XKHVTBKMEXAZRR-UHFFFAOYSA-N 484.537 3.911 0 40 JHAB O=C(COc1ccccc1)NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1 1775964194 WFVUICWSBWTNAZ-SFHVURJKSA-N 490.438 3.527 0 40 JHAB biogenic,in-vitro O=C1NCC2(CC=CCCOc3ccccc31)CCN(Cc1ccnc(N3CCCC3)n1)CC2 2037844582 XXFYBXGTZDELFW-UHFFFAOYSA-N 461.610 3.818 0 40 JHAB O=C(NC1CCCC1)c1ccc2c(c1)[C@H](C1CCN(C(=O)c3cccc(Cl)n3)CC1)C(=O)N2 2055759290 HJWOPPOUDGJRIJ-QFIPXVFZSA-N 466.969 3.996 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1 646710 MENOKSOBJXBWRO-UHFFFAOYSA-N 458.359 3.981 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373886 UJRNWPOSRQPHDL-UHFFFAOYSA-N 488.592 3.942 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376222 DSQJQZLOCSAEAF-RUZDIDTESA-N 466.501 3.510 0 40 JHAB CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)cc1 1424139 JGXCPHUZFMAUPC-XCBFCAQUSA-N 464.949 3.881 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)o2)c1 2660547 LVLWDSFKQGOTSX-UHFFFAOYSA-N 490.607 3.890 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(C)cc3c2=O)cc1 2693236 UASGIRCOEPRYOF-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)cc1 2719890 OWDPWYIEQMRRIP-UHFFFAOYSA-N 497.598 3.781 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1C 3303237 SZNFNUSYKPFMIB-UHFFFAOYSA-N 485.997 3.510 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3c4ccccc4C[C@@H]3C)c2)cc1 3318787 OVEUEJKZGGALNH-SFHVURJKSA-N 494.569 3.655 0 40 JHAB O=C(Cc1ccccc1F)NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O 3556718 LAAHBKBJKHVSLE-BOPFTXTBSA-N 450.438 3.822 0 40 JHAB CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 4093464 PXGYEKSNRORNSW-RUZDIDTESA-N 490.560 3.636 0 40 JHAB O=C(O[C@H]1CO[C@H](F)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4802855 LVHHCEXZCXPQGX-AFXVXQJMSA-N 464.445 3.989 0 40 JHAB COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCC(C)CC3)c(=O)[nH]c2cc1OC 6148959 RIBIPSMJTHYNRS-HSZRJFAPSA-N 466.586 3.858 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 6488291 MEUYLRAPIABKGY-IMEWXKHHSA-N 482.989 3.769 0 40 JHAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1-c1ccccc1 8614900 LHBYMNNNGIEILE-UHFFFAOYSA-N 463.523 3.623 0 40 JHAB C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1 8637056 PVRPMMUTJPQVIO-VGSWGCGISA-N 457.523 3.856 0 40 JHAB COc1ccc2c(CCNC(=O)Cc3c(C)c4ccc(OC)c(OC)c4oc3=O)c[nH]c2c1 8764888 MNPBDIZMYJUHKW-UHFFFAOYSA-N 450.491 3.510 0 40 JHAB biogenic O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8826360 OAIAIDBZNLDHJP-UHFFFAOYSA-N 472.570 3.585 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)NCCCCCC(=O)O)c3c4c(c(=O)oc23)CCC4)O1 8877482 GBYYTQZWNVHZTE-UHFFFAOYSA-N 457.523 3.525 0 40 JHAB biogenic COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1 8995111 CRWLNFVEIOKNFV-SANMLTNESA-N 480.609 3.774 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)c1C 9120524 KYBIWKCYBZTDHH-BUUCAEBMSA-N 451.422 3.856 0 40 JHAB CCN1C(=O)[C@H](NC(=O)C(=O)NC(c2ccccc2)c2ccccc2)c2cc(Br)ccc21 9183832 PBLVASKDVHEMBY-JOCHJYFZSA-N 492.373 3.879 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2ccncc2)nc2ccccc12 9209259 QUFQPGANKFWQSD-UHFFFAOYSA-N 474.542 3.570 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9284953 QNVRVLGGVCYOIP-GOSISDBHSA-N 484.961 3.661 0 40 JHAB COc1cc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc(OC)c1OC 9291072 HYFJQHJCUXPUEQ-BJKOFHAPSA-N 469.501 3.912 0 40 JHAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCCOc1ccc(Cl)cc1 9302486 XMUSYXRITNLGBQ-UHFFFAOYSA-N 460.943 3.781 0 40 JHAB COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)c1C 9323363 QOQDHVBZWJPJNH-FYJGNVAPSA-N 473.485 3.881 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9335582 KHIKGMQAZLEFJD-UHFFFAOYSA-N 495.689 3.878 0 40 JHAB 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483.677 3.798 0 40 JHAB O=C(NCc1cccnc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408602187 IGGBEAXWUYXDGU-IBGZPJMESA-N 464.374 3.594 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)cc3C)C(=O)[C@H]2C1 408641739 MMKFZUZQFOEXIY-COPCDDAFSA-N 458.514 3.799 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408663008 NGCVLXWAHKSHAC-NXEUSJOTSA-N 478.932 3.834 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)Nn4c(C)ccc4C)c3)CC2=O)cc1 408681716 IKMATJULGWIXNC-HXUWFJFHSA-N 460.534 3.879 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409039345 QMCMJKQWROQCQU-FOOJEKODSA-N 492.597 3.596 0 40 JHAB COc1cc(C2=N/C(=C\c3cc(Br)ccc3OC(C)=O)C(=O)O2)ccc1OC(C)=O 409196680 XTLFFNXLOCCJAQ-SXGWCWSVSA-N 474.263 3.653 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)CC1 575443450 WPDRLYUSCJBCOF-JOCHJYFZSA-N 492.620 3.972 0 40 JHAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCCC1)CC2=O)NC1CC1 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3.765 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc1 6879048 ZYJIPCXUPJAWRZ-UHFFFAOYSA-N 453.549 3.735 0 40 JHAB Cc1ccc(CSc2ccc3nnc(CCNS(=O)(=O)c4ccc(C)cc4)n3n2)cc1 8589430 GJGUAWIINQMMOO-UHFFFAOYSA-N 453.593 3.554 0 40 JHAB COc1cc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(C)sc4n3)c2)cc(OC)c1OC 8609682 CHGPAASXLKSPAX-UHFFFAOYSA-N 481.530 3.922 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1 8643385 RKDZIACCWOLTJJ-MHZLTWQESA-N 486.528 3.662 0 40 JHAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)C)cc1 8774640 RGZANMAWFYCBPI-QHCPKHFHSA-N 487.622 3.653 0 40 JHAB O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)c1cc(-c2ccccc2O)[nH]n1 8845504 IOJKXCDWYKTMPV-CQSZACIVSA-N 466.563 3.884 0 40 JHAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sccc4C(N)=O)n3C)cc2C1 8862484 VKQFWFQNPNOHRC-LLVKDONJSA-N 461.638 3.950 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 8869399 JHRUXZSKBWJLST-KRWDZBQOSA-N 458.561 3.788 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 8904504 PNXWWZZDLMLHTA-UHFFFAOYSA-N 475.014 3.780 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1 8917493 RRZHEFOLGKRPEI-FQEVSTJZSA-N 480.590 3.746 0 40 JHAB CC(C)[C@@H](NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2c(c1)OCCCO2 9076866 ATJKKKYWGAHCCM-AREMUKBSSA-N 478.593 3.641 0 40 JHAB O=C(CSc1nccn1-c1ccc(Cl)cc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9198901 QZUQEDHJOMHRRR-SFHVURJKSA-N 454.017 3.576 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)cc1 9227526 YSIZDIMIWOEORK-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238825 LGAJRNWBNVQALQ-IPMKNSEASA-N 455.971 3.653 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I 9263042 XYWLDTSOMCZAHP-RIYZIHGNSA-N 475.304 3.678 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)C)n2-c2ccccc2F)cc1 9285846 AHESPNSLHLFZRH-UHFFFAOYSA-N 457.531 3.798 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 9320043 GDLCVZWRNVREOI-NGSHPTGOSA-N 479.492 3.569 0 40 JHAB CC(C)c1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9416202 GQGCOECZTYGIHD-JOCHJYFZSA-N 488.631 3.552 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9449279 TXMMTTHDBKHCDE-XMSQKQJNSA-N 484.647 3.881 0 40 JHAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc(OCC)c1OCC 9464302 DTRAZYNELDQKBJ-UHFFFAOYSA-N 490.622 3.646 0 40 JHAB CC(C)CNC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9468655 CXWKSEMNONEFLM-MRXNPFEDSA-N 462.595 3.527 0 40 JHAB O=C(NCCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 9468850 JRYRXUJTFOPKSN-UHFFFAOYSA-N 470.378 3.537 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)N[C@@H]1CCCc2ccccc21)NCC(F)(F)F 9540392 ZYQYQXZJCNCUDS-GOSISDBHSA-N 480.508 3.808 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 9562007 WXDSUBCUOASXIB-LMMKCTJWSA-N 486.590 3.740 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1Cl 9579318 PJMGTXYKHBRYQB-DEOSSOPVSA-N 487.991 3.906 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)s2)cs1 9866759 YNGWNOPEYJGZQU-GOSISDBHSA-N 465.597 3.789 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)c1 9954242 TUCFJBSKFPRXDS-FQEVSTJZSA-N 481.578 3.540 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9959983 LKAZGMXAJMEJDU-KRWDZBQOSA-N 491.621 3.730 0 40 JHAB CCCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1N1CCOCC1 9971585 DJYIFCSXNZBOSR-UHFFFAOYSA-N 461.971 3.870 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1 9987903 ZIVXXNFSHQSJKU-IBGZPJMESA-N 454.592 3.985 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 10295637 KZGIOPOOFXFVFL-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(Cl)cc1 10433656 RXTBXSFZHWLGTJ-RWEWTDSWSA-N 497.916 3.861 0 40 JHAB COc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)s2)cc1 10786451 DZHYUNXPCGGPTD-UHFFFAOYSA-N 461.594 3.670 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@H]3CN(C(C)=O)c4ccccc4O3)cc2)cc1 11061574 RDRBBCGAUCNWLF-XMMPIXPASA-N 460.486 3.805 0 40 JHAB CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1C 12262142 KWWOZNRQKMKNSB-UHFFFAOYSA-N 484.530 3.649 0 40 JHAB CSc1cccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)c1 12415306 YPXWFNFEGPNSCG-UHFFFAOYSA-N 496.574 3.994 0 40 JHAB O=S(=O)(Nc1ccccc1S(=O)(=O)NC1CC1)c1ccc(Cl)c(C(F)(F)F)c1 12521433 RVSLHXJSIHYTAX-UHFFFAOYSA-N 454.879 3.600 0 40 JHAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SC[C@@H](O)COc4ccccc4)nnc23)cc1 12558035 PRXITSDWLZLVQA-IBGZPJMESA-N 458.543 3.874 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1C 12767685 WUVOZNCSJXDHBJ-ROUUACIJSA-N 471.623 3.681 0 40 JHAB COCc1c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)sc2cccc(F)c12 12776439 RUPQOQJYLOBYDJ-UHFFFAOYSA-N 459.518 3.722 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)NCCc3ccc(OC)cc3)nc2c1 12785329 QLKNZHXUZPCEAK-KRWDZBQOSA-N 497.617 3.687 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13063855 SLTYHYXAMOVEGT-GMAHTHKFSA-N 450.587 3.898 0 40 JHAB Cc1ccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 13134339 SPGJPYACLXVUPH-OAQYLSRUSA-N 464.591 3.738 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c2c[nH]c3ccccc23)cc1 13164604 JFQBHHIWVKCTQX-NRFANRHFSA-N 474.561 3.679 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(c3ccccc3)CC2)cc1 13505012 ATYROJOGBFCDQB-VWLOTQADSA-N 458.541 3.781 0 40 JHAB CCN(CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)Cc1nc2ccccc2c(=O)[nH]1 13598367 DXBWQRIQMOYNFM-UHFFFAOYSA-N 485.544 3.645 0 40 JHAB COc1ccccc1CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 13811439 OQFAIRXWWXOBBI-UHFFFAOYSA-N 481.512 3.882 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2cc(Br)cs2)NC(=O)N1c1ccccc1 14158128 NFOUTBAXPTXZGI-GOSISDBHSA-N 462.369 3.914 0 40 JHAB CC(=O)N[C@@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C)c1ccccc1 14864163 JHDZEGUPAVYUNA-QFIPXVFZSA-N 487.622 3.854 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)sc(C)c1-c1ccc(C)cc1 15551821 UVGSRVQHHKYQEV-XMMPIXPASA-N 469.563 3.868 0 40 JHAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(F)cc1 19898824 UFXWNADSOJSJDQ-NRFANRHFSA-N 483.521 3.769 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)CCC1=Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1 21653438 BOHYGMMRKZOUFQ-CQSZACIVSA-N 453.486 3.945 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O 21736415 XACXVIMXBXHEEM-DEOSSOPVSA-N 491.993 3.706 0 40 JHAB CCN(C(=O)CN1C(=O)CC(=O)N(CC(=O)N(CC)c2ccccc2)c2ccccc21)c1ccccc1 22172429 CDHNKIWJOZBWBL-UHFFFAOYSA-N 498.583 3.863 0 40 JHAB CCn1c(SCC(=O)NCc2ccc(CN3CCOCC3)cc2)nnc1-c1cccc(Cl)c1 22358715 FGYJQSFYWILBTP-UHFFFAOYSA-N 486.041 3.859 0 40 JHAB Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1 23602336 KGUYYRMBKKHYKU-UHFFFAOYSA-N 477.630 3.774 0 40 JHAB O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2ccc3c(c2)CCC3)cs1 23968342 TURGRZQOIUHUET-UHFFFAOYSA-N 458.587 3.889 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2)cc1 24716118 FILNMVVJBFSDHU-HSZRJFAPSA-N 499.658 3.685 0 40 JHAB COc1ccc(NC(=O)C[C@]23CSc4[nH]c(=O)sc4[C@@H]2c2ccccc2OC3=O)cc1 28295100 JESMVVIDMFNJPF-JTSKRJEESA-N 454.529 3.617 0 40 JHAB CN(C)c1ccc(NC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cn1 30117880 TVXXYXOGIQKHFC-UHFFFAOYSA-N 471.627 3.565 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)cc1Cl 30851262 GFNKUTIPHPBNAU-SFHVURJKSA-N 456.923 3.839 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@@H]1c1nnc2ccccn12 31500202 DYZJCUVYCIBSER-OAQYLSRUSA-N 479.537 3.955 0 40 JHAB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)c1[N+](=O)[O-] 33572166 NAFUWOSCWBWZHY-DUXPYHPUSA-N 465.374 3.540 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)cc1 35425238 SXFUMHXROKCLMH-UHFFFAOYSA-N 497.511 3.879 0 40 JHAB Cc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)[nH]n1 49002335 DHQOFXDSUOIXCK-UHFFFAOYSA-N 465.510 3.839 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)cc2c1 57607432 USCJKJRIIUQROL-QFIPXVFZSA-N 450.587 3.818 0 40 JHAB Cc1cccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 57643331 LMZZRYGVSHPYJG-UHFFFAOYSA-N 458.497 3.806 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3cnccn3)cc2C)ccc1OC 58023167 OYFKEFCFNSSXRM-UHFFFAOYSA-N 470.551 3.869 0 40 JHAB COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Sc3ncn[nH]3)n2)cc1OC 59431856 MGGPWOKDNNFDJM-UHFFFAOYSA-N 482.526 3.663 0 40 JHAB COc1ccc2nc(N3CC(C(=O)N4CCN(c5ccc(C(F)(F)F)cn5)CC4)C3)sc2c1 62167770 QAXJAKMVCXKVKL-UHFFFAOYSA-N 477.512 3.504 0 40 JHAB CC[C@H]1CCCCN1C(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1OC)C2 67291301 TVUHKRPVAQKRNR-SFHVURJKSA-N 456.612 3.632 0 40 JHAB CC(C)[C@@H](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 77285422 VYUIKSFYFRVQLF-QONPFPPSSA-N 464.687 3.806 0 40 JHAB in-vitro COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)c(OC)c1 95232852 UNVNKIINEQXCQQ-MHZLTWQESA-N 484.604 3.646 0 40 JHAB CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc3onc(C)c3C)cc1)[C@H]2C(=O)O 102331951 VAXQPOSRJVZBNW-JYBIWHBTSA-N 473.551 3.724 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OC)c4)c3)nn12 108144223 USGILVXOIXKBHV-UHFFFAOYSA-N 452.565 3.859 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(Cl)c2C)CC1=O 111882381 UOLDTQHPTZLMJK-CYBMUJFWSA-N 451.306 3.845 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 222859932 JVNAOQOOOKXPHM-CYBMUJFWSA-N 469.763 3.653 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223102318 KVVNVXOJDFWDJH-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)c1ccc2c(c1)CCC2 223252597 VAGRVXZITMPCQR-SFHVURJKSA-N 456.608 3.778 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c2ccccc2O1 224203663 XLIWJQNEXXPSTQ-LJQANCHMSA-N 476.595 3.669 0 40 JHAB CN(c1cccc(C(=O)NCCCN2CCCCC2)c1)S(=O)(=O)c1ccc(Cl)cc1 224272759 ALHRNABVQIWTKE-UHFFFAOYSA-N 450.004 3.771 0 40 JHAB O=C(NCC1=CCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224365706 MLBMLGGYUNBSSU-UHFFFAOYSA-N 455.418 3.608 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224632227 VBJGZWJPPGHVSV-QFIPXVFZSA-N 494.057 3.805 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 225541336 BBROYQVRGLIIIP-SANMLTNESA-N 476.573 3.777 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1 226016151 WSJIUIPSVGHNQK-UHFFFAOYSA-N 497.024 3.714 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c3)CC2=O)c1 226402632 DLUITBVSGBNKDB-WPOIJDHESA-N 458.514 3.655 0 40 JHAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)CCCN2C(=O)CCC2=O)n1 257248984 JGDHEDGCDZRXGA-HXUWFJFHSA-N 484.000 3.846 0 40 JHAB CNC(=O)c1cnn([C@@H]2CCCN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)CC2)c1 257319498 VSVFVOKTPFBZTI-JOCHJYFZSA-N 450.514 3.828 0 40 JHAB Cc1nc(C)c(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)s1 257341136 ZIYLRJOJTSHZER-PXNSSMCTSA-N 478.014 3.572 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261044555 ZCPFGLXHIPOKEC-URXFXBBRSA-N 487.666 3.646 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)CC1=O 408645254 UNYYZVCIYLBGRI-GMOOFBKXSA-N 496.563 3.765 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408648932 YPFAKAZPMTVGOH-LPTQZCDUSA-N 464.905 3.754 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(C(F)(F)F)c1 408662222 NNRQSNHPQPXBGL-VUEDXXQZSA-N 484.430 3.812 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408662579 KFIOTFFESSIQRG-UHFFFAOYSA-N 451.401 3.564 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408669285 VOPBELFQWDYVAT-TZYAJKAJSA-N 472.541 3.918 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408736064 CQNSVSQLGOCIBM-YMSBRDKKSA-N 492.597 3.636 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 408912760 RIBSSPOXBYZNLM-UHFFFAOYSA-N 462.549 3.614 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)cc1 409166545 CZHYZZFHAXKIOE-UHFFFAOYSA-N 497.621 3.682 0 40 JHAB COC(c1cc([C@@H](O)CNC(C)(C)C)ccc1O)c1cc([C@@H](O)CNC(C)(C)C)ccc1O 1570001686 KIHLBFTYTAQOGO-GOTSBHOMSA-N 460.615 3.677 0 40 JHAB COc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)ccc1OC(C)=O 829649 QCZQDBSGLVFFDE-DHDCSXOGSA-N 463.227 3.570 0 40 JHAB Cc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1 933741 PZSFWALGVSEUFS-JOCHJYFZSA-N 492.663 3.586 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 944459 BMCWURPYOKBULB-UHFFFAOYSA-N 459.793 3.930 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3C(=O)S/C(=C\c4ccc(Cl)cc4)C3=O)C2=O)cc1 2711544 NSSMNSZVGPFDQT-LVSMMTLPSA-N 484.917 3.885 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 3360187 RVKJDOUICVDHKX-UHFFFAOYSA-N 463.490 3.791 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1 3465157 WHQWSELWKNDGPP-UHFFFAOYSA-N 459.531 3.775 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 4388810 DKAWBSCPXUCOLQ-OAQYLSRUSA-N 496.593 3.889 0 40 JHAB CN(CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)S(=O)(=O)c1ccc(Cl)cc1 6088432 CGDNFOKHTRZVEW-UHFFFAOYSA-N 460.968 3.975 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccccc1 6193379 VRVFXJQXOXVXSM-UHFFFAOYSA-N 494.661 3.560 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OC)cc1Cl 8587464 LNGBZPMLHXSYIJ-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1 8620996 PUGSWYBNZCGHSG-UHFFFAOYSA-N 458.609 3.516 0 40 JHAB CC(C)c1cc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c2cnn(C(C)C)c2n1 8719159 PPBAUAHIADLJHL-UHFFFAOYSA-N 489.573 3.548 0 40 JHAB Cc1nn(S(=O)(=O)c2ccc3ccccc3c2)c(C)c1S(=O)(=O)N(C)c1ccccc1 8755176 LNWYYCPDIBIPKW-UHFFFAOYSA-N 455.561 3.715 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)cc2)CC1 8778700 OSUUTSVTYFYNTG-UHFFFAOYSA-N 478.622 3.545 0 40 JHAB COc1ccccc1CNC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789585 VTXSKFRFGRSNNQ-DWACAAAGSA-N 488.588 3.943 0 40 JHAB biogenic COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CCCN4C(=O)c5ccccc5C4=O)nc32)cc1 9061098 AGGYZLJTOBGFGR-UHFFFAOYSA-N 480.528 3.922 0 40 JHAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(Cl)c1 9142201 ZEHKTWSDSXGITD-UHFFFAOYSA-N 456.984 3.928 0 40 JHAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1 9167856 JGVBSLCJKPHVMT-MRXNPFEDSA-N 469.544 3.988 0 40 JHAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)NC1CCCCC1 9262953 ANXSRRNBQSWDFV-UHFFFAOYSA-N 480.432 3.532 0 40 JHAB COC(=O)c1cc(Br)ccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 9283566 LXAHTQIZHYVGCI-UHFFFAOYSA-N 470.323 3.924 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccc(Cl)s3)n2CC(=O)O)cc1 9501465 OMETWISCHFIKFH-UHFFFAOYSA-N 450.973 3.804 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)CC1 9509720 CJKUQDWOLBLHGK-UHFFFAOYSA-N 452.532 3.922 0 40 JHAB COc1ccc(O)c(C(=O)c2cc(C(=O)N3CCCC3)c3nc4sc(C)c(C)c4c(=O)n3c2)c1 9643910 YDGHCYQKMQTFPF-UHFFFAOYSA-N 477.542 3.707 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1 9713431 OJXMGUDYYVWOIW-CQSZACIVSA-N 455.363 3.888 0 40 JHAB Cc1nc(COc2ccc(C(=O)N(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)cc2)cs1 9749684 WTMCUIYYLUTNOX-UHFFFAOYSA-N 480.590 3.578 0 40 JHAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1 9884713 UJUWTXMDDNUUCR-UHFFFAOYSA-N 497.508 3.581 0 40 JHAB CC(C)CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9955202 ACIPBTIXBJMKRQ-HXUWFJFHSA-N 465.660 3.642 0 40 JHAB C[C@H](C(=O)NCCCN1CCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 10278376 FDNKKNXAFDQPHM-HXUWFJFHSA-N 459.612 3.626 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 10448689 NWSFWWASAHWZAQ-UHFFFAOYSA-N 464.893 3.840 0 40 JHAB O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(NC(=O)c2ccco2)cc1 10874007 KLZLWWRDFRVOEX-UHFFFAOYSA-N 482.290 3.919 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)Cc4ccc(F)cc4)ccc32)cc1 12180436 CQPFTSLZZDDPLI-UHFFFAOYSA-N 490.578 3.918 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4O)CC3)c2)cc1F 12521133 KZLGTHKYQZWXTI-UHFFFAOYSA-N 469.538 3.603 0 40 JHAB COC(=O)c1ccc(OC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1 12567245 FXIQCOHRDJGWKT-KBMIEXCESA-N 483.586 3.939 0 40 JHAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c2ccccc2O1 12567944 MMXOEFPUFZVLRW-NFBKMPQASA-N 478.936 3.624 0 40 JHAB Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(C)c1 12704903 POODXYDTQYVFNR-UHFFFAOYSA-N 464.545 3.578 0 40 JHAB COc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c(OC)c1OC 12757317 SUUGPPYOPJGFQZ-UHFFFAOYSA-N 464.474 3.760 0 40 JHAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2 12757766 RLBYUGSWQAWUNI-QHCPKHFHSA-N 476.570 3.511 0 40 JHAB CCOc1ccc2nc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c3ccccc3F)sc2c1 12770115 LIAXOFVFKBJYOK-MRXNPFEDSA-N 483.612 3.873 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)N1CCn2c1nc1ccccc12 12810036 WAUHBMCTMDQDBV-UHFFFAOYSA-N 493.633 3.862 0 40 JHAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1 12887958 HLVLRVDLOQYRGT-UHFFFAOYSA-N 463.770 3.908 0 40 JHAB Cc1ccc(-c2csc3nc(CSCC(=O)Nc4ccc(C(N)=O)cc4)[nH]c(=O)c23)s1 12939340 FCCURDZNTOJWOX-UHFFFAOYSA-N 470.601 3.992 0 40 JHAB NC(=O)CSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 12981798 CUONQYFKKIYLQG-UHFFFAOYSA-N 494.573 3.833 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 13070898 AKVQIHBUESGTQT-QHCPKHFHSA-N 461.587 3.641 0 40 JHAB O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 13149432 IWHPNCWAKDFXKW-UHFFFAOYSA-N 488.512 3.959 0 40 JHAB O=C(CSc1ncnc2sc3c(c12)CCC3)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13416269 UUBGLRFQXIPJLW-MRXNPFEDSA-N 452.561 3.566 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13498921 BXNIYYOAROFOCU-DEOSSOPVSA-N 480.613 3.836 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500185 FKMOYSRSRTYOCH-HSZRJFAPSA-N 496.612 3.762 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508724 JEKFJNONCXPSCM-DEOSSOPVSA-N 477.952 3.622 0 40 JHAB CCOC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 14008868 CCMVHLZRLXXVRX-UHFFFAOYSA-N 491.632 3.502 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3F)s2)cs1 14227268 QRXARQZTDJAOCY-KRWDZBQOSA-N 465.597 3.789 0 40 JHAB O=C(c1cccs1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 15907247 CTHQZXFCUFLJNH-CQSZACIVSA-N 454.943 3.710 0 40 JHAB COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2CCn3c2nc2ccccc23)c1 15971772 HHSUVZOAMINYGJ-JOCHJYFZSA-N 455.518 3.825 0 40 JHAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1ccccc1I 16449299 LGMHURJLWMOBEV-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 16692406 GSEZCXPJWASYIY-UHFFFAOYSA-N 465.015 3.841 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(F)cc4F)ccc32)cc1 16954491 KCKQHHYFJUPVPK-UHFFFAOYSA-N 494.541 3.916 0 40 JHAB CCN1c2nc3c(C)cccn3c(=O)c2C[C@]2(C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)[C@H]1C 17057483 IETAMUPQLJNVTM-BZQUYTCOSA-N 493.951 3.533 0 40 JHAB COc1cccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3cccc(C)c3C)CC2)c1OC 19235611 WRQAZKMHSYJKQE-RUZDIDTESA-N 488.592 3.860 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2)C1 19857785 VSQPNISNQIEVJU-INIZCTEOSA-N 451.386 3.938 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007215 BDCCRULWBYFWQH-JOCHJYFZSA-N 496.585 3.709 0 40 JHAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nnc(-c2ccccc2)o1 20035430 PTNGETSVLXDSNS-OAHLLOKOSA-N 459.499 3.968 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1OC 20766713 XQSRWONMGKTVSO-UHFFFAOYSA-N 498.576 3.957 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCCN(C)C)s2)cc1 20869243 GIRUGHYTQQVEGG-UHFFFAOYSA-N 493.676 3.789 0 40 JHAB CCOc1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)cc1S(=O)(=O)N(CC)CC 21414897 YBWDROBUTUCDIO-UHFFFAOYSA-N 488.566 3.639 0 40 JHAB Cc1ccc(NC(=O)COc2ccccc2F)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797145 UEHXOYWUTZUAQD-UHFFFAOYSA-N 465.485 3.516 0 40 JHAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC 22875353 CBOKKGOQVGRUGH-JOCHJYFZSA-N 479.606 3.729 0 40 JHAB CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 22917736 QHIZHGQFKVUZFB-UHFFFAOYSA-N 481.666 3.549 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1OC 22929391 CARNRNMYCTYGAG-VWLOTQADSA-N 480.588 3.527 0 40 JHAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N(Cc2ccccc2)CC(F)(F)F)C1=O 22986121 XXRFTDIKMFPAER-FQEVSTJZSA-N 498.299 3.807 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CCn3cnc4sc(C)c(C)c4c3=O)c2C)no1 23566389 DECIGTBFVKAQOA-UHFFFAOYSA-N 468.535 3.595 0 40 JHAB COCCNS(=O)(=O)c1cc(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)ccc1OC 24385200 JXZZJKWKQKITBU-SFHVURJKSA-N 489.619 3.597 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cs1 25052971 ZTHSGOSYHXCECS-OAQYLSRUSA-N 487.651 3.633 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN(C)C2CCN(C)CC2)c1 25436095 PASRFKUBAKATBD-UHFFFAOYSA-N 479.046 3.520 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N(C)Cc4nnc5n4CCCCC5)CC3)c2c1C 32865920 GNATZRGIKBFOAN-UHFFFAOYSA-N 453.616 3.501 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1Cl 33710819 JASZIDVKZZJVNK-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(C)c4)c([N+](=O)[O-])c3)C2=O)o1 33793262 BDNJWVIBUDUIQP-ODLFYWEKSA-N 491.456 3.955 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)cc1 39210836 WJOWGOXPTWWATN-LJQANCHMSA-N 463.943 3.745 0 40 JHAB Cc1sc2ncn(CCC(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)c(=O)c2c1C 40040071 RHVRVNHFRIVJDP-IBGZPJMESA-N 455.971 3.758 0 40 JHAB COc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c1 40400325 LWEVHLOJYCIGQL-HNNXBMFYSA-N 487.438 3.914 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cccc(C)c2)cc1 44792670 AWYIOVROLXXTGB-UHFFFAOYSA-N 477.630 3.843 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@H](C)C1 57050800 VLTZVNFGOYQYFR-QGZVFWFLSA-N 480.565 3.511 0 40 JHAB Cn1nnnc1-c1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)c1 59040307 BJORTFYOCNIPJL-JHVJFLLYSA-N 464.957 3.943 0 40 JHAB CCn1c(SCC(=O)NCc2ccc3c(c2)C[C@@H](C)O3)nnc1-c1ccc2c(c1)OCCCO2 64986889 ZOVJFMOAZJXZSD-MRXNPFEDSA-N 480.590 3.858 0 40 JHAB CCOc1ccccc1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 65150983 MPUSVLVYVMJJNI-UHFFFAOYSA-N 469.954 3.874 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1ccc(F)cc1F 67219397 DODFVACMEAIWCV-UHFFFAOYSA-N 482.834 3.783 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1 67673568 POCJFICSPBTFOE-UHFFFAOYSA-N 471.485 3.589 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1 67673775 UYIZTYNXYIHMNG-UHFFFAOYSA-N 476.880 3.514 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O 71772326 QFYJPBFHMNGTNW-UHFFFAOYSA-N 468.311 3.773 0 40 JHAB CCN1CCN(c2cc(C)nc(SCc3cccc(C(=O)NCc4cccnc4)c3)n2)CC1 95925544 CNROYLIKKJRUOS-UHFFFAOYSA-N 462.623 3.544 0 40 JHAB COc1cc(OC)c([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1OC 96117033 YEMVKNLCTISTPG-CWTRNNRKSA-N 463.556 3.519 0 40 JHAB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCCCNC(=O)[C@@]13CC[C@](C)(C(=O)C1)C3(C)C)CC2=O 102811182 DJVURJSKRPFLKP-FPCALVHFSA-N 458.643 3.960 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 216287896 HXNHNVBXEMKZJV-UHFFFAOYSA-N 464.893 3.840 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCc3cccc4ccccc34)cc2)CC1 222752592 DSOGBZBUNWXQQD-UHFFFAOYSA-N 452.576 3.956 0 40 JHAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223195701 DMVHIFSORFNZOL-JWQCQUIFSA-N 477.634 3.576 0 40 JHAB CC(C)CNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223250370 JMCROJSOSXEZNC-UHFFFAOYSA-N 493.998 3.630 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223394033 VEKZOYPWKDATPT-QHAWAJNXSA-N 488.028 3.703 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 223710017 NMXJSQJHBXNQJP-UHFFFAOYSA-N 458.624 3.721 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224198367 MSJUFEAWCSEGFX-NRFANRHFSA-N 494.057 3.666 0 40 JHAB O=C(NCCOCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224210794 OPBQOWXALHRBLS-GOSISDBHSA-N 485.433 3.868 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(N2CCCCC2)cc1 224385239 OVVKSBQDWKPSSO-UHFFFAOYSA-N 471.623 3.660 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224629648 QMRRVRJSPRKXGR-RUZDIDTESA-N 468.594 3.991 0 40 JHAB COC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)s1 224988903 QVHZDRWDZABARJ-UHFFFAOYSA-N 498.995 3.510 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225096412 MIRPZKBMUWMLGV-QHCPKHFHSA-N 473.639 3.566 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1NC(=O)C(C)C 225448618 KRZXJHIMVIXQHR-UHFFFAOYSA-N 460.581 3.840 0 40 JHAB O=C(CC1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1)Nc1ccc2nccnc2c1 257200669 AEJXHQHNFKBPHN-UHFFFAOYSA-N 458.562 3.945 0 40 JHAB O=C(O)c1cccc(Br)c1OCC(=O)N(CCCn1ccnc1)Cc1ccc(F)cc1 257288503 PUKIFTDHHHXRRE-UHFFFAOYSA-N 490.329 3.981 0 40 JHAB COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cccc(OC)c4)c3)CCOCC2)C1 257300265 RTRDRCQMSHDZQW-HSZRJFAPSA-N 466.622 3.786 0 40 JHAB Cc1cccc(C2(C(=O)N3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)CCOCC2)c1 257304703 SMUGFEYQAAAGPV-KDYSTLNUSA-N 468.544 3.986 0 40 JHAB COc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c1 408552897 SDCJCGRCQDRANX-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 408584166 MOKVCPAUOBPAPH-KRWDZBQOSA-N 450.988 3.641 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(Cl)cc1Cl 408593763 NKDJMBYIICKVEX-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O 408622187 BFCBSCNHNIJJSY-UHFFFAOYSA-N 456.907 3.941 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)Nc1ccc(Br)cc1 408652739 CSEZEEJHOWHYRW-OALUTQOASA-N 483.318 3.700 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 408655396 CUICTWJQMBPGNE-JOCHJYFZSA-N 494.544 3.836 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCC(=O)NCc1ccccc1 408663945 IENXGRNWQCJPPQ-UHFFFAOYSA-N 467.747 3.989 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408668805 RCMMFIKKQJIVPJ-YSIASYRMSA-N 476.529 3.642 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c(C)c3)CC2=O)c1 408672632 VRFJYGIIIKHOPG-HDRMWAHZSA-N 496.563 3.819 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409125909 AFYWRGGUUZFBGU-INIZCTEOSA-N 453.568 3.837 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)CC1 409408761 LLEKKRFKKJYLOK-UHFFFAOYSA-N 458.580 3.828 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1)N1CCC(OC2CCCC2)CC1 503888641 CZTCJYHUKFMTGK-UHFFFAOYSA-N 484.578 3.633 0 40 JHAB CC(C)n1cnc([C@@H]2CN(C(=O)Cc3cccc(F)c3)C[C@]23CCCN(CC2CC2)C3=O)c1 585106962 MJENNPOMMRLNGA-BKMJKUGQSA-N 452.574 3.790 0 40 JHAB O=C(c1cccc(OCCN2CCCC2)c1)N1CCC[C@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 585183563 UODOMWSTTQWXDY-QHCPKHFHSA-N 463.557 3.987 0 40 JHAB COc1ccccc1CCC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1 585287135 UIFGAEXXXCNNHO-MUUNZHRXSA-N 498.595 3.846 0 40 JHAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCCN3CCOCC3)ccc21 643573778 WNZBQFXFWNUONN-UHFFFAOYSA-N 486.701 3.914 0 40 JHAB Cc1nc2cc(C(=O)NCCNC(=O)Cc3cccc(F)c3)ccc2n1Cc1ccsc1 1125693751 MCBCKQFQNRTOPV-UHFFFAOYSA-N 450.539 3.682 0 40 JHAB CCCN(C(=O)CN1CCc2cc(OC)c(OC)cc2C1)[C@H](C)CC(=O)Nc1ccccc1 1634773630 YDFBKDAGSGCLQX-LJQANCHMSA-N 453.583 3.718 0 40 JHAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC[C@H]21 1848355813 UCUUAOKPVOBNTE-UBFVSLLYSA-N 468.544 3.876 0 40 JHAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCCn2cncn2)Cc2ccccc21 2037912854 XIBPNQIHYTZWJU-UHFFFAOYSA-N 482.673 3.828 0 40 JHAB COc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccccc2OC)cc1 892250 GZPFWSRERFRHRB-UHFFFAOYSA-N 450.520 3.953 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C3CCCC3)cc2c1 927945 RHTZCNNBBBZPDI-UHFFFAOYSA-N 459.554 3.626 0 40 JHAB O=S(=O)(NCCCCCCNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1681315 ONRRJCDAZHLCTA-UHFFFAOYSA-N 465.424 3.811 0 40 JHAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1 3303688 HRQLUCCYSUOTPM-GOSISDBHSA-N 466.559 3.912 0 40 JHAB Cc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1 3465455 VSKBDSRKDOVLQT-UHFFFAOYSA-N 457.537 3.802 0 40 JHAB aggregator COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3cccs3)C[C@@H]1C(=O)N2 4235907 RMEHVVTWFVAVSN-LJQANCHMSA-N 481.961 3.996 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3CC(=O)c3ccccc3)CC2)cc1 6153433 YZPLLXAQTUVFMU-UHFFFAOYSA-N 474.586 3.739 0 40 JHAB Cc1ccc(-n2c(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)nnc2N2CCCC2)cc1 8720374 VAQOMNGNTUUEAB-JOCHJYFZSA-N 463.607 3.868 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)Cc2ccco2)cc1C 8755371 PAJVYPHEWOWHSL-UHFFFAOYSA-N 470.547 3.887 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)ccc1c23 8979436 DQJDVGUKEMRGNJ-JOCHJYFZSA-N 463.559 3.920 0 40 JHAB COc1cccc2cc(-c3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)n3C)oc12 9264684 FFVFQDAKZPSNAE-UHFFFAOYSA-N 463.563 3.678 0 40 JHAB Cc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl 9293755 ZHZTVDTULIWDTL-JMNMFUORSA-N 457.914 3.883 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)c2)cc1 9315646 ZXXFCTZVOQCIAK-GOSISDBHSA-N 491.573 3.592 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCCn1cnc2ccccc21 9378858 ZRDKANLVCARFRD-DEOSSOPVSA-N 464.591 3.699 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(c2nc3ccccc3s2)CC1 9413086 ISKGKGMJPCBSOF-UHFFFAOYSA-N 499.658 3.656 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@H]1CCOc2ccccc21 9461288 OWJUAQYSIOSZIN-NRFANRHFSA-N 464.543 3.700 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1(Cc3nc4ccccc4s3)CCCC1)n2C 9464530 OIIJPBCMXNULBO-UHFFFAOYSA-N 495.605 3.679 0 40 JHAB O=C(O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 9495770 WHFJBWFABRUJOH-UHFFFAOYSA-N 457.335 3.731 0 40 JHAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O 9501362 XFXSSTSGBVNQJU-QKKBWIMNSA-N 454.533 3.548 0 40 JHAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCCc2cccs2)CC1 9515633 FFRUVLAXYXSQIQ-UHFFFAOYSA-N 490.695 3.636 0 40 JHAB Nc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518047 VEYYQGASOBOCQM-UHFFFAOYSA-N 463.494 3.628 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1nc2nc(C)cc(C)n2n1 9590997 ZKJDKDLHZNZIEM-OAHLLOKOSA-N 493.545 3.830 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)cc1C 9644842 POPDGOPTBQDTOW-UHFFFAOYSA-N 495.601 3.848 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1 9666432 IUEKWRHMFOPDFS-UHFFFAOYSA-N 482.924 3.929 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 9666863 MFPUHCSRMFITGV-UHFFFAOYSA-N 488.997 3.554 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCCCC2)cc1 9690900 SVKNAQPONJLOPM-IFMALSPDSA-N 491.679 3.501 0 40 JHAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9834907 TWZYQPHGIYJMJD-AJTFRIOCSA-N 453.498 3.547 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)sc(CC)c1C 9884023 MFDDRMKWVORULN-UHFFFAOYSA-N 462.549 3.635 0 40 JHAB O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 9884624 NICGACIFHSNMLG-DHZHZOJOSA-N 486.597 3.693 0 40 JHAB CCCC[C@@H](CC)CNC(=O)C1CCN(C(=O)CCC(=O)NCc2ccc(OC)cc2)CC1 10058900 NLRZKGBHAGTOPH-HXUWFJFHSA-N 459.631 3.663 0 40 JHAB CCc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12 10218405 UWGPJZRMOOIABU-UHFFFAOYSA-N 457.621 3.761 0 40 JHAB Cc1ccc(Cn2c(=O)c3c(nc4n(-c5ccc(C(F)(F)F)cc5)c(C)cn34)n(C)c2=O)cc1 10271857 JXDLLZTXRSLTMZ-UHFFFAOYSA-N 467.451 3.823 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccc(-n2cncn2)cc1 10276130 HLZIHOBIHQXGIA-KRWDZBQOSA-N 495.992 3.890 0 40 JHAB O=C(Nc1nc2ccc(F)cc2s1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10816319 JVQNNPCQBGLMQU-UHFFFAOYSA-N 465.436 3.747 0 40 JHAB CC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914005 KOIHFFLGZBUWNW-MRXNPFEDSA-N 484.412 3.934 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1 12342386 ASVRFKIOTAJDIC-XMMPIXPASA-N 472.614 3.804 0 40 JHAB CC(C)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 12482030 ZBLHUNOFSYOACZ-ATIYNZHBSA-N 475.593 3.582 0 40 JHAB CCN1CCN(c2ccccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 12552734 BSWIOMINBOKUPU-IBGZPJMESA-N 491.057 3.521 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nccn2-c2cccc(C)c2C)CC1 12604315 KSYZRWVDUSNOED-UHFFFAOYSA-N 491.661 3.927 0 40 JHAB Cc1ccc(NC(=O)C(=O)N(C(C)C)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2Cl)cc1 12641807 BXMADSXRCQGOHV-UGKGYDQZSA-N 471.985 3.860 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 12743418 TVDDGYYDOZJZSN-UHFFFAOYSA-N 494.599 3.893 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1 12789349 MFOQUSQLMBAXOQ-QGZVFWFLSA-N 462.568 3.532 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 12824661 VYNSZEIRLQHKQS-HNNXBMFYSA-N 478.876 3.948 0 40 JHAB O=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13020302 ROELIZIVPOPYDI-QFIPXVFZSA-N 477.559 3.905 0 40 JHAB Cc1ccccc1N1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)CC1 13063376 MBJCMPIIYGUEDE-UHFFFAOYSA-N 484.666 3.629 0 40 JHAB COc1ccccc1[C@H](CNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)N1CCCC1 13119732 GCJWHNQDAJSXAF-QHCPKHFHSA-N 450.583 3.892 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13150849 GETXBZAZRSWMCM-DEOSSOPVSA-N 492.601 3.715 0 40 JHAB CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 13163389 UBVGVXABSCDXMY-UHFFFAOYSA-N 466.534 3.514 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508909 OEZDRUCVQFCVHQ-SANMLTNESA-N 489.551 3.724 0 40 JHAB O=C(NCc1ccco1)/C(=C/c1ccc(I)o1)NC(=O)c1ccccc1 13575081 KHQWKWDNMDYWQS-WJDWOHSUSA-N 462.243 3.565 0 40 JHAB COc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1Cl 13632126 AOAUSPJFSFZCLX-UHFFFAOYSA-N 494.057 3.782 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccccc2)cc1OC 13649397 LKLWORPEKVSSIK-UHFFFAOYSA-N 466.559 3.879 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 14117575 GENPXSUMJWWYPE-KPKJPENVSA-N 482.071 3.790 0 40 JHAB C[C@H](NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1cc2ccccc2o1 15040569 GOUYYOPWJHSHLL-ZDUSSCGKSA-N 451.342 3.741 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 18129555 VTMGKBOOFLTQIP-WOJBJXKFSA-N 452.894 3.540 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 20007148 OVVAYDXMZPFCCD-OAQYLSRUSA-N 484.574 3.549 0 40 JHAB Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20453408 SGWQOABIMLVELY-UHFFFAOYSA-N 465.413 3.616 0 40 JHAB COc1ccc(CCNC(=S)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1OC 20569367 JTKPFORHHCHVEC-HDICACEKSA-N 491.679 3.900 0 40 JHAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1 20573841 DWMUTWFUDDTPFV-SANMLTNESA-N 457.555 3.591 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)/C=C/c1ccc(OC)cc1 21267069 LWZYKRZEMOSZMH-UZVCNDFGSA-N 491.588 3.774 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccccc3Br)c2c1 22403034 YJLPVHRKTUQHHC-UHFFFAOYSA-N 478.368 3.573 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2ccc(C)c(C)c2)CC1 24050483 LGICRQJAACGCHK-UHFFFAOYSA-N 486.682 3.657 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612739 KBEDZBKKFMDBCU-UHFFFAOYSA-N 471.019 3.929 0 40 JHAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 27556319 RQQRPZANHKRQQE-IFXJQAMLSA-N 486.644 3.586 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 30738009 SMMWNSFZOGFKND-UHFFFAOYSA-N 492.498 3.637 0 40 JHAB Cc1ccc(NC(=O)c2nnc(COC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)s2)cc1 32903379 KSLASBKLECCHDH-INIZCTEOSA-N 450.520 3.504 0 40 JHAB CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CCN(C)C[C@@H]43)C2=O)cc1 33429031 HWFWCNVCYGXCFB-RCZVLFRGSA-N 466.969 3.602 0 40 JHAB CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 35365980 DMKSVUSAATWOCU-CDCNSDNESA-N 466.958 3.917 0 40 JHAB C[C@H](Sc1nnc(SCC(N)=O)s1)C(=O)N(Cc1ccccc1)Cc1ccccc1 36663319 PPEJKHWZQLGWTL-HNNXBMFYSA-N 458.634 3.825 0 40 JHAB CCN(CC(=O)N[C@H](C)CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 39985893 SOONFQJICVYGRZ-MRXNPFEDSA-N 453.402 3.597 0 40 JHAB Cc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)c1C 41077449 KLBINLWIOYQEFS-UHFFFAOYSA-N 492.580 3.924 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1 57473272 XBGCNYSDNIPQIM-UHFFFAOYSA-N 457.914 3.899 0 40 JHAB CSc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1 57493958 BVQQQPOMWQHKJL-UHFFFAOYSA-N 457.602 3.890 0 40 JHAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3cc(C)ccc3C)CC2)cc1 57671737 PCKOQQSSZSQPSV-DEOSSOPVSA-N 482.654 3.549 0 40 JHAB CCN1CCC(N(C(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C2CC2)CC1 62566459 YKHJGKKLCKWNCI-UHFFFAOYSA-N 487.588 3.581 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc1OC 67216362 MGRVJJMTYMNGPA-UHFFFAOYSA-N 497.598 3.882 0 40 JHAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)nc23)c(C)c1 67255714 FFNRXSSIDFVYGW-UHFFFAOYSA-N 471.945 3.768 0 40 JHAB COC(=O)c1nc(NC(=O)Cc2nn(CC(C)C)c(=O)c3ccccc23)sc1CC(C)C 95473820 PAUMEEWREOTHKG-UHFFFAOYSA-N 456.568 3.675 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 100398997 BVACNIVVTQYJHI-PNDBAJDVSA-N 482.536 3.511 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)c1ccc(Cl)cc1 100751178 OXCMENIPECJHDG-KLNNNFBISA-N 461.901 3.937 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 101149894 GGSTUHIKEGIRMV-RQXXJAGISA-N 486.753 3.534 0 40 JHAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccc(Br)cc1C)(C3)C2 101469143 QBKXRYCPEDAZKE-KILAXVPQSA-N 463.372 3.714 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]42)cc1C 195529678 KVPRHHKWUGQZGN-DLMXUGLJSA-N 454.526 3.647 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 222384761 QEIUIETZNAZKJO-CQSZACIVSA-N 453.764 3.953 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1 223069000 HDEZQMRGHFOSAZ-UHFFFAOYSA-N 486.497 3.637 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223801982 XEFDEQLSOKUJES-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223902778 OLYKCBOKGPAGNO-UHFFFAOYSA-N 490.528 3.754 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccccc1F)S(C)(=O)=O 224645295 XJDHDMIBYIWWGV-INIZCTEOSA-N 464.544 3.536 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c2ccccc2O1 225006459 NXQLGVXYZMXZBP-GCJKJVERSA-N 458.580 3.721 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Cl)c4)no3)ccc21 225719940 RIDMNLNOVDVMGX-UHFFFAOYSA-N 464.956 3.826 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1Br 225816245 SUZNXZKJCVOUOA-UHFFFAOYSA-N 466.353 3.646 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(C(F)(F)F)cc2O3)cc1 225822604 QEAUSRFWAIZOIF-UHFFFAOYSA-N 455.454 3.903 0 40 JHAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1OC 225936674 STEVUGKKEOWION-UHFFFAOYSA-N 496.629 3.870 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccncc1)CC2=O 253404216 QWCQLIFFQNICAQ-DBFYEMIUSA-N 490.648 3.756 0 40 JHAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257208478 BMIKHKVZDGHUFO-LUKWVAJMSA-N 460.546 3.740 0 40 JHAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2cocn2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257242653 IDMXGVIQJULZOK-YJMBLLCNSA-N 475.467 3.505 0 40 JHAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COC[C@H]4CCCO4)C[C@H]23)cc1 257253876 KAPTZAFCROMQDD-FPCALVHFSA-N 464.606 3.707 0 40 JHAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408592969 LGEIBFTXXWHNIY-DHZHZOJOSA-N 456.612 3.580 0 40 JHAB 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)cc1C 408660135 LHNXWWBEKRCWSX-QCWVNVONSA-N 472.541 3.797 0 40 JHAB Cc1ccc(-c2nnc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)cc1 408714238 LXMCVTKHJWBIDW-UHFFFAOYSA-N 488.997 3.758 0 40 JHAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)Nc1nccs1 408990833 WSOHVYDCRLATHF-NXKWAJLKSA-N 468.585 3.795 0 40 JHAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(OC)c(OC)c(OC)c1 409065300 FTQUFNJBVJQAEM-SXGWCWSVSA-N 476.938 3.513 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(F)cccc2F)cc1OC 409087516 UQVDBFFXOOOGPX-UHFFFAOYSA-N 490.528 3.854 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1Br 409130486 IAVUQRHMFAUKKG-INIZCTEOSA-N 459.340 3.909 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)c2ccccc21 409132096 LCWLXBKVBVTBRB-QRVIBDJDSA-N 491.569 3.632 0 40 JHAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1 409365837 YSDGEJHHHDZCOH-UHFFFAOYSA-N 466.592 3.877 0 40 JHAB O=C(c1cccc2ccccc12)N1CCC[C@@H](C(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)C1 502787053 GCOBJYYNXHBMRT-LEWJYISDSA-N 457.578 3.636 0 40 JHAB CNC(=O)C12CCCCN(C(=O)c3cc(F)cc(F)c3)CCOc3ccccc3C(=O)N(CC1)CC2 643574242 KWDLALNZEDPTMI-UHFFFAOYSA-N 499.558 3.638 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1ccc(F)c(F)c1)CC2 1549168381 WAUDGOATKMTVTE-QFIPXVFZSA-N 469.532 3.676 0 40 JHAB CC[C@@H](C)NC(=O)CN1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1 2037885146 MGBJTRDFSSBVSN-OAQYLSRUSA-N 474.605 3.860 0 40 JHAB CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 1302936 VYLPLBOOCPUJOO-UHFFFAOYSA-N 480.327 3.954 0 40 JHAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1352790 PVHXMRBBPFBIRG-UHFFFAOYSA-N 454.958 3.856 0 40 JHAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)CC1 1380717 NAUGWYFCIIKCRI-WOJBJXKFSA-N 495.649 3.884 0 40 JHAB Cc1ccc2c(c1)[C@@]1(S[C@@H](C)C(=O)N1c1ccc(I)cc1)C(=O)N2 1610114 DTQXTTPKHWFOOT-BBATYDOGSA-N 450.301 3.873 0 40 JHAB CCCOc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OCC 2264801 YLZQCIKGGBXZNH-MTJSOVHGSA-N 497.573 3.579 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)CC1 2645483 JJVRUVVSGDWOQG-UHFFFAOYSA-N 485.389 3.844 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 3209922 XLEOOPSCZCHJBL-UHFFFAOYSA-N 480.586 3.858 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1ccc(F)cc1 3430891 MIPBCFZRTOKMRK-UHFFFAOYSA-N 482.961 3.517 0 40 JHAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 3656007 CENOOYKENBDTSJ-QHCPKHFHSA-N 457.438 3.981 0 40 JHAB CC(C)CCNC(=O)[C@H](C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1F 6134371 SXAQQVLTLRUXMH-INIZCTEOSA-N 472.952 3.717 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N(C)C2CCCCC2)cc1 6198618 XIHPJKWWYFWTNO-VWLOTQADSA-N 488.592 3.934 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1 6442254 CSGUCQSZBSXXTE-HSZRJFAPSA-N 487.564 3.634 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1 8601944 JTIIMYBSCRGTDH-OAQYLSRUSA-N 465.618 3.949 0 40 JHAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 8752615 OXQZVJZRNWSYSS-UHFFFAOYSA-N 479.389 3.634 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 8824491 MVUQRJCUKKSBSJ-UHFFFAOYSA-N 456.564 3.785 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C 8862271 JEZFQKNDNIITBG-UHFFFAOYSA-N 499.662 3.620 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 8918759 GKHPQNUOTXYHAH-UHFFFAOYSA-N 474.510 3.686 0 40 JHAB CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OC(=O)c1ccc(Br)cc1 8920089 BASDMYFYVQGREX-PBHICJAKSA-N 452.326 3.855 0 40 JHAB CSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N)n2)c1 9152157 VZEKPENYMBJDFW-UHFFFAOYSA-N 460.606 3.653 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1OC 9168049 MOHCYSHYWUGGFG-UHFFFAOYSA-N 462.568 3.912 0 40 JHAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)c1 9224836 DRPUFOLWAWCWCK-LJQANCHMSA-N 498.630 3.619 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cccc2ccccc12 9282059 RWSWEWMKANHCQA-IMIIHFCZSA-N 457.917 3.924 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)[nH]2)sc2c1CCC2 9337172 YQGGUVVPBYHKJQ-UHFFFAOYSA-N 478.397 3.614 0 40 JHAB O=C(c1ccc(Cl)cc1Cl)N(CCS(=O)(=O)N1CCCCC1)Cc1ccncc1 9344654 DYOSKIIRTNWCCM-UHFFFAOYSA-N 456.395 3.847 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCN(c2ccccc2)CC1 9468559 YYGHZRUDXNACEG-QFIPXVFZSA-N 481.597 3.704 0 40 JHAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc(Cc2cccs2)n1C 9544696 UGRWODRPVUBGAX-UHFFFAOYSA-N 466.610 3.757 0 40 JHAB COc1cc(COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc(OC)c1OC 9635496 OBNRYKPTEUOCAP-UHFFFAOYSA-N 474.535 3.551 0 40 JHAB COc1ccccc1-n1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 9666159 DLVYHVRRAPGSES-INIZCTEOSA-N 489.553 3.920 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 9703564 NJRXGJYWFAFJQD-UHFFFAOYSA-N 495.395 3.728 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 9757782 BDATZSQQTOPYSP-NRFANRHFSA-N 463.987 3.516 0 40 JHAB NC(=O)[C@@H]1CN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c2ccccc2O1 9803719 OXTHZUWRZFIDDF-QHCPKHFHSA-N 472.570 3.651 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)s1 9867064 LAMSVPLJEKOCOO-MRXNPFEDSA-N 490.632 3.603 0 40 JHAB CCCOC(=O)c1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1N1CCOCC1 9971584 GWIJYUHLPYLZCE-UHFFFAOYSA-N 461.971 3.870 0 40 JHAB CCCCN(C(=O)Cc1c(Cl)cc(C)nc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10214397 PXISKZPQPMCKHM-UHFFFAOYSA-N 490.391 3.553 0 40 JHAB O=C(COc1ccccc1C(=O)OCC(=O)N1CCc2sccc2C1)Nc1ccccc1F 10259652 CUFATISANNCLPZ-UHFFFAOYSA-N 468.506 3.646 0 40 JHAB Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(C(F)(F)F)cc1 10271858 XDKBPNWTSWOQLG-UHFFFAOYSA-N 467.451 3.709 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 10335307 ZCHROIKKKDSSSG-UHFFFAOYSA-N 484.530 3.852 0 40 JHAB C[C@@H](NC(=O)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 12597554 VKILJIAANBRZKG-HXUWFJFHSA-N 479.602 3.664 0 40 JHAB CCOC(=O)/C=C/c1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)cc1 12744870 VOLJZCIZPLLTOT-VGOFMYFVSA-N 452.536 3.891 0 40 JHAB CCOc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(CC)CC 12764567 FTRQUFCHIAIRSJ-UHFFFAOYSA-N 480.608 3.618 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCN1C(=O)c3ccccc3C1=O)CC2 12788995 OCGHQOGESLZBNN-DEOSSOPVSA-N 476.554 3.926 0 40 JHAB Cc1nn([C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12872195 HXMSIAVYFQTFPM-NRFANRHFSA-N 498.649 3.956 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 12886561 JUKUYQAGRVKKIS-UHFFFAOYSA-N 475.929 3.991 0 40 JHAB Cc1cccc(NC(=O)CNC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1C 12941573 LDMSNMMMVGWTHA-QGZVFWFLSA-N 451.470 3.880 0 40 JHAB COc1cc2nc(-c3ccccc3)nc(Sc3nnc(CN4CCCC4=O)o3)c2cc1OC 12972671 ZXFJCNADOYIDCW-UHFFFAOYSA-N 463.519 3.971 0 40 JHAB O=C(CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1)N1CCCC1 13006404 SYLYDJLFTQRKJC-UHFFFAOYSA-N 462.981 3.935 0 40 JHAB Cc1c(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 13164387 QQVIZCJCDDCYGS-UHFFFAOYSA-N 474.590 3.732 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1OC 13505594 ISNCMJNIRBENPC-HHHXNRCGSA-N 484.604 3.845 0 40 JHAB COc1ccc(NC(=O)c2ccccc2)c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 13561563 HPCBWVCBQRYSLP-UHFFFAOYSA-N 479.558 3.984 0 40 JHAB COCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584510 ZRSLBCMJUAZZEM-UHFFFAOYSA-N 483.409 3.865 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nn1-c1ccccc1C(F)(F)F 14142213 KBAUCTJRZDWLOX-GOSISDBHSA-N 456.468 3.564 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 14413368 OYYISEUVGPUTCL-UHFFFAOYSA-N 472.394 3.928 0 40 JHAB NC(=O)c1cc(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccc(F)cc23)cc(C(N)=O)c1 15856556 PFIHSRDUINWGQE-UHFFFAOYSA-N 462.456 3.882 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 16601332 IHQWTANTFUQVQF-UHFFFAOYSA-N 458.511 3.616 0 40 JHAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 16684920 UEQBOWXOSODFAW-UHFFFAOYSA-N 494.598 3.778 0 40 JHAB COc1cc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc(OC)c1 16840384 SOPVBNJCAOXOGC-UHFFFAOYSA-N 478.480 3.977 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19237007 GFNLWRVFGHIACM-JPPUBGEISA-N 496.563 3.802 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930398 QBNWAFMTUCJWRI-ZDUSSCGKSA-N 489.819 3.999 0 40 JHAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)cc1 20573891 RPILJGZAEMZKST-HHHXNRCGSA-N 471.582 3.899 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F 20714941 JJMKZHGHCYFEMC-GHTZIAJQSA-N 488.466 3.750 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)c4oc5ccc(F)cc5c4C)CC3)n2)cc1 22231126 DNBFSHGPGDABDK-UHFFFAOYSA-N 450.470 3.897 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)CC2)c1C 22246335 ACLNNBQAUYRJMJ-VWLOTQADSA-N 477.630 3.542 0 40 JHAB O=C(CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)Nc1cccc(F)c1 22835892 LRPQMHHGKPSUPR-UHFFFAOYSA-N 463.435 3.651 0 40 JHAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4C)c(=O)n3c2c1 23126106 SISNRMRKKGCXIZ-HXUWFJFHSA-N 495.583 3.744 0 40 JHAB Cc1cccc(-n2ccnc2SCC(=O)NCc2ccccc2CN2CCOCC2)c1C 24013546 YGZHSOYZNGQTAH-UHFFFAOYSA-N 450.608 3.730 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 26109175 LRRQYGLHPRXNNM-UHFFFAOYSA-N 471.362 3.903 0 40 JHAB CC(=O)N1C[C@@H](C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)Oc2ccccc21 29487293 OYXZLVIBVWTLSC-QFIPXVFZSA-N 485.949 3.893 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640268 AFDHXOLLYNDEMD-CTNGQTDRSA-N 457.621 3.634 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@]23CCC(=O)N2c2ccccc2S3)N2CCCCC2)cc1 32902362 AJTJVAKBYYWZFN-SQJMNOBHSA-N 451.592 3.967 0 40 JHAB COc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc1OC 33293194 CSXIHBPSKSVGIQ-UHFFFAOYSA-N 466.881 3.875 0 40 JHAB C[C@@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)C[C@@H](C)O1 34759497 QZYCXSVZOZEFLU-HZPDHXFCSA-N 457.983 3.826 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)[C@@H]4Oc5ccccc5O[C@H]4C)cc3C2)cc1 38713969 MWEOXYXDFCEUSZ-AVRWGWEMSA-N 478.570 3.909 0 40 JHAB Cc1ccc(S(=O)(=O)N(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1 40153267 WLOINKXLSSYVHC-UHFFFAOYSA-N 498.626 3.818 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(OC)c(OC)c4)c3N)c(C)o2)cc1 49004412 GSJNGZRPHXTHIQ-UHFFFAOYSA-N 478.509 3.540 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccnc(Oc3ccccc3)c2)c(=O)[nH]c1=O 62588289 UWIAKAUTKFVTEP-UHFFFAOYSA-N 485.544 3.953 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21 67318511 WMDCEEPIDDTWBI-UHFFFAOYSA-N 481.468 3.539 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 67694768 IWOOEBPKNJXBHI-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB Cn1ccnc1Sc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 71849870 AAZAHKOAVYVMEQ-QFIPXVFZSA-N 487.944 3.770 0 40 JHAB CC(C)[C@H](C(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1)N1C[C@@H](C)O[C@H](C)C1 107349857 WICHQHIYRQSFCR-DBXWQHBBSA-N 451.011 3.540 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1 144187061 GGKHHPACKWZIDG-NRFANRHFSA-N 457.530 3.682 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223115001 WCXGGNCTABYZRZ-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCOc1ccc(CNC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OCC 223222489 QGHBAGQTYVSKLZ-UHFFFAOYSA-N 462.612 3.963 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223761261 IEHJFYCTUXIMSK-QFIPXVFZSA-N 494.057 3.830 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1Cl 224143154 ABGKOXPMOXRKCY-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB CC(C)c1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224398988 PIDUFSOLPCXXIW-HXUWFJFHSA-N 474.623 3.947 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 224661462 OKLVZUGCNGWEGN-IBGZPJMESA-N 494.057 3.830 0 40 JHAB Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1S(=O)(=O)Nc1ccccc1 224722939 WPZHWPJZHMYQJW-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 224826905 ZCPAOPQXIBXRFL-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB COc1ccccc1N(CCCC(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21)S(C)(=O)=O 224909246 XIKKGUYLKSZRFH-LJQANCHMSA-N 460.596 3.968 0 40 JHAB COC(=O)c1cc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)ccc1Cl 225054592 VYWSKDSDMROODI-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225178699 AXJWUMYKYYGTBN-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)COc2ccccc2C)cc1OC 225796403 ALQJKYXJOXELHK-IGCAKMCNSA-N 464.518 3.960 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H](c3cncc(-c4nccn4C)n3)C2)ccn1 257268048 MJZWDRDVRGINBW-OAQYLSRUSA-N 468.561 3.891 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1 260736816 ISRMSKPUNJAGGH-HOTGVXAUSA-N 493.423 3.836 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(Br)c2)cc1Cl 408597979 XCICZNHDDDNUOK-LLVKDONJSA-N 461.765 3.807 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)CC1 408609371 SSYXQLQZINZXRQ-IBGZPJMESA-N 494.057 3.699 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2C)C1 408615304 OOXOIYIGJWJDCA-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB CC(C)c1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)cc1 408627915 RLLGKTMNIZLQOM-UHFFFAOYSA-N 492.601 3.834 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 408713774 VRXAVRXEPCWFBD-GFCCVEGCSA-N 489.338 3.775 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12 409145425 QCHJPMQNANDCEW-UHFFFAOYSA-N 457.983 3.608 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1 409158682 SBECPOMGDZFSRA-QGZVFWFLSA-N 467.595 3.500 0 40 JHAB CC(C)n1nccc1[C@H]1CN(C(=O)Cc2ccc(F)cn2)C[C@]12CCCN(Cc1ccccc1)C2=O 585106508 ZVTJQEJNROCEAH-UFHPHHKVSA-N 489.595 3.976 0 40 JHAB O=C(NCc1cccnc1)[C@@H]1OC2(CCN(C(=O)Cc3cccc(F)c3)CC2)c2ccccc21 585109635 HFLPJQVXEFDKHL-RUZDIDTESA-N 459.521 3.669 0 40 JHAB Cc1ccc(F)cc1C(=O)N1CCC2(CC1)[C@@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549168144 UCRLRXMXHFYZOQ-HSZRJFAPSA-N 465.569 3.845 0 40 JHAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)CCN(C)Cc3ccccn3)CC2)cc(C)c1Cl 2037912497 LXZHTJHFDSDIST-RUZDIDTESA-N 460.018 3.996 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl)cc1 630307 SPCKRHORFFEAQV-GFCCVEGCSA-N 470.330 3.989 0 40 JHAB Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)COc1ccccc1)c1nnnn12 1376978 WPOURRXHRGRXRA-UHFFFAOYSA-N 481.512 3.922 0 40 JHAB CCCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)OC(C)C)cc1OC 2184093 SNFZGBUWMRHAIU-MRXNPFEDSA-N 457.390 3.991 0 40 JHAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCC(C)CC3)n1-c1sc3c(c1-2)C[C@H](C)CC3 2448581 PYATWVAWRJKBNU-CYBMUJFWSA-N 469.640 3.674 0 40 JHAB Cc1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 2619181 MNVPJRPFOGFTCW-UHFFFAOYSA-N 476.558 3.562 0 40 JHAB O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 2760459 DANXGWCMJPKUBM-UHFFFAOYSA-N 464.468 3.559 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1ccccc1 3239571 OXBSEGRBTPYFPF-UHFFFAOYSA-N 498.988 3.560 0 40 JHAB O=C(COC(=O)c1cc(Br)c(Br)s1)Nc1ccc2c(c1)OCO2 3279923 XLBVJYAHFPNIJM-UHFFFAOYSA-N 463.103 3.797 0 40 JHAB COC[C@H](C)n1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nc2ccccc2c1=O 8851002 BRNRDJIJZMCZLA-INIZCTEOSA-N 451.548 3.706 0 40 JHAB COc1ccc(N(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 8899383 ARVNMFULVLOPQO-UHFFFAOYSA-N 492.644 3.937 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1)N(C)C 8965963 QKXJOWQPRCJJEY-CQSZACIVSA-N 457.531 3.531 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)n2)o1 8988270 KVFQXDAIFGXGBS-UHFFFAOYSA-N 466.567 3.817 0 40 JHAB COc1cccc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1 9415464 HZAWUBGREIRYSR-QHCPKHFHSA-N 499.614 3.583 0 40 JHAB CCn1c(CSc2nnc(-c3ccco3)n2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9466402 FZJUMGJHLCBOEQ-UHFFFAOYSA-N 486.623 3.912 0 40 JHAB COc1cc(CN(C)C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCc1ccccc1 9467948 MFQSCVPHYGVONU-UHFFFAOYSA-N 468.575 3.797 0 40 JHAB Cc1cc2nc(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c3ccccc3n2n1 9634796 LXZGTFVIWWDLKE-UHFFFAOYSA-N 475.496 3.721 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)cs2)cc1 9828610 LWQOPIIRHYELSB-UHFFFAOYSA-N 491.038 3.797 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(NCc3ccccc3)s2)c1 9987447 JZYLARUDEYTMFY-UHFFFAOYSA-N 498.055 3.785 0 40 JHAB O=C(CSc1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2o1)N1CCCC1 10213303 RCILFTOPOMXAPP-UHFFFAOYSA-N 451.957 3.997 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 10610379 IFINTONEWKNJRS-UHFFFAOYSA-N 462.550 3.698 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1ccccc1)c1ccccn1 10814322 ZUEGHYVIGVEPIG-FQEVSTJZSA-N 453.539 3.855 0 40 JHAB C[C@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 12179438 VGBRIQZRJWMSQM-BTVKBFDZSA-N 484.618 3.565 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)cc1F 12525826 RVPBLHRTQNDJPR-HSZRJFAPSA-N 455.555 3.968 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 12553736 FFKQKLAHNPVQED-HNNXBMFYSA-N 457.552 3.676 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2ccc(OC(F)(F)F)cc2)c1 12634698 HAUMSKFJGZBLKP-UHFFFAOYSA-N 475.489 3.675 0 40 JHAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(OCC(N)=O)cc3)n(-c3ccccc3)n2)cc1 12804099 HSGWESZJZZTRTL-UHFFFAOYSA-N 484.512 3.507 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)cc2c1 13023182 JTYDQAZBWQZGSP-DEOSSOPVSA-N 458.566 3.587 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nnc(NCc3ccco3)s2)c(=O)n(-c2ccccc2)n1C 13127935 BLAHFNSNRVKOBJ-AWEZNQCLSA-N 470.580 3.660 0 40 JHAB CCOc1c(Br)cc(C(=O)Oc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1OC 13137868 PSWFIGZKABDJHQ-UHFFFAOYSA-N 467.268 3.649 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)C2CCCCC2)c1 13503693 DDMZXQYCOINXQI-UHFFFAOYSA-N 454.546 3.726 0 40 JHAB O=C(Cn1c(=O)n2nc(-c3cccs3)nc2c2c3c(sc21)CCCC3)N1CCCCC1 13683369 AYCPJDCGJYSIMR-UHFFFAOYSA-N 453.593 3.726 0 40 JHAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)Nc1ccc(Br)cc1Br 13692972 PPLMSJAFHVBQCJ-UHFFFAOYSA-N 493.155 3.885 0 40 JHAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1 14171534 YTMOBKGEUXTDCH-HSZRJFAPSA-N 472.476 3.580 0 40 JHAB COc1ccc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1S(=O)(=O)N1CCCC1 14349136 WFSSZRYLMXSVCM-UHFFFAOYSA-N 465.575 3.891 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 14583304 PLHIXQPFGNVQDM-UHFFFAOYSA-N 479.539 3.882 0 40 JHAB CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 15657267 FDNUBPUDVDDTHW-GJZGRUSLSA-N 452.960 3.789 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCCc3cccc(Cl)c3)cs2)c1 15881063 PYFDLHPVZQSUSC-UHFFFAOYSA-N 459.955 3.967 0 40 JHAB Cc1sc(N)nc1-c1cc(I)cc(I)c1O 16265040 NXRYPPVJLFBUAG-UHFFFAOYSA-N 458.062 3.616 0 40 JHAB C[C@H](O)Cn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)nc2cc(Cl)ccc2c1=O 17049861 XPYJEFLMVNESAS-QWRGUYRKSA-N 453.898 3.828 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)CC2=O)cc1Cl 18047995 LMPAARUPTGHFKP-DOTOQJQBSA-N 468.941 3.773 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccccc2C)cc1 19898453 FHIQHMQLLKYDAN-QFIPXVFZSA-N 459.502 3.765 0 40 JHAB COc1ccccc1N1CCN(c2nc(C)c(Cc3ccc(Br)cc3)c(=O)[nH]2)CC1 21266959 JLWUJYPTZKLBPT-UHFFFAOYSA-N 469.383 3.767 0 40 JHAB Cc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n(CC(C)C)c1C 21432463 QXKULXPMNSYKGT-UHFFFAOYSA-N 459.037 3.790 0 40 JHAB CNc1snc(C)c1C(=O)OCC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccco1 21669940 MJZRDZCPTCXDSE-KRWDZBQOSA-N 454.508 3.630 0 40 JHAB CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccc2c(c1)OCCCO2 21723301 HONVQGWGYAYIIA-UHFFFAOYSA-N 453.520 3.873 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c(C)c1 22685079 LJLXYBNCBJQZTN-UHFFFAOYSA-N 497.617 3.942 0 40 JHAB Cc1cccc(N(Cc2ccccc2)C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 22790913 SQQSPMBKFIFIIE-UHFFFAOYSA-N 474.580 3.924 0 40 JHAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2cccs2)CC1 22919209 HTARVDVLRAYMNC-SANMLTNESA-N 460.603 3.513 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)c(OC)c1 22929366 LQLSKDYTQKXCBX-RUZDIDTESA-N 480.588 3.527 0 40 JHAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC[C@@H](c1cccs1)N1CCOCC1 23907788 SCVHELBATSOUKX-QFIPXVFZSA-N 450.560 3.548 0 40 JHAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc(OCc2cn3ccccc3n2)cc1 23967707 RVXQTRBSLPDRCW-RUZDIDTESA-N 456.546 3.717 0 40 JHAB O=C(OCc1ncc(-c2ccc(F)cc2)o1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 25286012 HNJGMUFGOGDEAE-OAHLLOKOSA-N 450.513 3.686 0 40 JHAB COC(=O)c1csc(S(=O)(=O)N2CCN(Cc3nc4ccccc4c(C)c3Cl)CC2)c1 29155555 ZGCIBVXASILLIO-UHFFFAOYSA-N 480.011 3.551 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(-c2nccn2C(F)F)s1 29194665 NIMWIFHCXLLJHY-MRXNPFEDSA-N 458.494 3.877 0 40 JHAB O=C1C[C@H](C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)CN1c1ccc2c(c1)OCCO2 32678923 XZZGQXGDALBTBN-SFHVURJKSA-N 464.518 3.511 0 40 JHAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@H]1CCCN(c2cnccn2)C1 32778321 DJWFCTGKFIWXKX-QHCPKHFHSA-N 452.562 3.921 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)c(C)cc3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314787 BLNVBPDAOYTBHU-VWLOTQADSA-N 477.561 3.562 0 40 JHAB O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)Nc1ccc2c(c1)OCCO2 38486979 FWTHKVIOZLSUJI-UHFFFAOYSA-N 458.503 3.546 0 40 JHAB CCOc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)cc1 41086064 QUPZQTGJZMNAAH-UHFFFAOYSA-N 454.537 3.881 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)c1ccccc1 44899909 OMJGMPBOLVWJJS-UHFFFAOYSA-N 460.559 3.769 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)cc1 45971305 ISPFKMVEDBRSDN-UHFFFAOYSA-N 472.530 3.870 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cccc5C)nc34)n2)c1 49006643 APPKROFNKMZLBB-UHFFFAOYSA-N 454.490 3.777 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)NCCS(=O)(=O)Nc1ccccc1)CC2 62602547 DGUJYVJAYWWBJK-RUZDIDTESA-N 495.601 3.803 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1)c1cccc(F)c1 67896511 BPUYEWRWIPMCIH-ISKFKSNPSA-N 452.457 3.678 0 40 JHAB biogenic,in-vitro Cn1nc(-c2ccccc2NC(=O)[C@H]2CCCN(c3ccc(-c4cccs4)nn3)C2)ccc1=O 96025153 DCRXCYJCNXNPRC-KRWDZBQOSA-N 472.574 3.821 0 40 JHAB CCc1nc2ccccc2n1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96879013 MOLWYPYXOOUUAM-CPNJWEJPSA-N 452.511 3.591 0 40 JHAB COCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(C)(=O)=O)ccc21 100872819 NQTXRLDJYUKJAV-MNDPQUGUSA-N 465.405 3.862 0 40 JHAB COc1cccc(C(=O)[C@H]2C(c3cc(OC)ccc3OC)=NO[C@@]23C(=O)Nc2ccccc23)c1 102899101 DWNJPNCWJZPCAM-ATIYNZHBSA-N 458.470 3.793 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103515041 JTHFYINJUVSTJX-LIONHTAISA-N 465.509 3.765 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 106030154 ZKIOVUAOHXXYOR-RUZDIDTESA-N 492.645 3.842 0 40 JHAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(CC)cccc3CC)CC2=O)cc1 138645807 JHAHRLWWZWKEPN-FQEVSTJZSA-N 466.534 3.523 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 205691940 FLXNJKFGQZVWLQ-UDWIEESQSA-N 484.530 3.621 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2sncc2c1 222634959 BQANIGMJODCFII-UHFFFAOYSA-N 467.572 3.835 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223161160 PSPKAOOSPWXCAA-NSHDSACASA-N 455.414 3.750 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223254004 KMHFELAYEVPIAR-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223878985 GYSMWQSJWNTENY-IBGZPJMESA-N 491.629 3.659 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224187726 XCHQKBPUGFFTHF-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 224194313 LKQVJWWAOAZYPA-UHFFFAOYSA-N 485.581 3.756 0 40 JHAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224400289 YJLJQRVAMZAJJK-HSZRJFAPSA-N 474.623 3.831 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225263094 MFEOTKIBDRAKKL-HXUWFJFHSA-N 498.020 3.579 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 225591962 XWADKEPZSJOKON-HNNXBMFYSA-N 498.336 3.751 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N[C@@H](C(=O)O)C(C)C 256028200 YJEIAORYPLLPBE-BFUOFWGJSA-N 458.536 3.780 0 40 JHAB COc1ccc(CCCN2C(=O)CCc3c(C)nc([C@@H]4CCCN(C5CCNCC5)C4)nc32)cc1 257200032 ABSVTGRIDTXLNC-JOCHJYFZSA-N 477.653 3.637 0 40 JHAB CNc1nc([C@@H]2CCCCN2C(=O)CCCn2c(C)nc3ccccc32)nc2c1CCN(C(C)=O)C2 257277767 NZGXDKLRLUZTSJ-DEOSSOPVSA-N 489.624 3.615 0 40 JHAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257318369 VNPVEKZDETUGJZ-HSZRJFAPSA-N 459.590 3.780 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)CC1 257336565 YOZXFXUUWZFNPC-UHFFFAOYSA-N 481.612 3.610 0 40 JHAB CC[C@@H]1CCCCN1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801542 BUIXEBVCBNVJMB-AZUAARDMSA-N 456.052 3.512 0 40 JHAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(OC)c(OC)cc3OC)C(=O)O)n[nH]2)c1 408632146 HQSMBCZGWQJJOS-OCKHKDLRSA-N 473.507 3.733 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)C1CCCCC1 408636346 OQFPCRIWZZKUMJ-UHFFFAOYSA-N 460.552 3.694 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)cc1 408669787 RZOQWXZJYNASCF-LEOXJPRUSA-N 458.514 3.663 0 40 JHAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1OC 408701282 VKAQLSIQEOLANF-UHFFFAOYSA-N 481.014 3.750 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)c1 409155250 QLIPIXSDLNJVLX-UYAOXDASSA-N 487.670 3.729 0 40 JHAB COc1ccc(C)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 409182389 KZKAZSYLUMLJPG-UHFFFAOYSA-N 486.521 3.748 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(Cl)c2)C1=O 409253454 UQNFDQUJHYVIHA-OQLLNIDSSA-N 450.278 3.542 0 40 JHAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)cc1OCCCn1ccnc1C 585270313 BGJYTMRIIAHHCU-NDEPHWFRSA-N 495.620 3.620 0 40 JHAB CC(C)N1CCCN(C(=O)CCc2ccccc2)c2ccccc2CN(C(=O)CN(C)C)CC1 643566673 HKABDLILODUWAJ-UHFFFAOYSA-N 464.654 3.657 0 40 JHAB Cc1nnsc1CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584821 ULQIYCANBYHENW-UHFFFAOYSA-N 478.622 3.872 0 40 JHAB O=C(CN1CCCCCCOc2ccccc2Nc2ncccc2C1=O)NCC1CCOCC1 643585324 ZBJDPFUGDCTADI-UHFFFAOYSA-N 466.582 3.763 0 40 JHAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1)CC2=O)NC1CC1 958317750 JWVAYLXIWKBIFN-ZEQRLZLVSA-N 473.617 3.771 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3OC)cc2c1 916844 LFLVYUXTDGLUGN-UHFFFAOYSA-N 480.634 3.630 0 40 JHAB COc1cc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2cccs2)ccc1-n1cnnn1 934168 LAPWYQVHLUJGCV-UHFFFAOYSA-N 475.983 3.777 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941733 OBRVTUUYSPYYBZ-OAQYLSRUSA-N 492.915 3.738 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCN(c2ccc(O)cc2)CC1 1328125 ICDKBCHZJUMXBU-XMMPIXPASA-N 457.582 3.984 0 40 JHAB CCc1ccc(OCC(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1 1372766 JESMMKDBGFGFBN-UHFFFAOYSA-N 486.532 3.567 0 40 JHAB COc1ccc(C(=O)OCC2(COC(=O)c3ccc(OC)cc3)COc3ccccc3C2=O)cc1 1400254 XZDMDIKBKFLHSF-UHFFFAOYSA-N 476.481 3.979 0 40 JHAB COC(=O)c1cc(I)ccc1OS(=O)(=O)c1ccc(Br)cc1 2570931 SRVMUBREQLMKPZ-UHFFFAOYSA-N 497.104 3.608 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccccc1 6193400 SPXQBCUIVXNNOQ-UHFFFAOYSA-N 480.634 3.518 0 40 JHAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CCC(C)CC2)cc1 6197578 TXIBWNISCXFMRH-OAQYLSRUSA-N 460.003 3.888 0 40 JHAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccco1 8582844 AQFSGQXXMPZQGO-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB Cc1cc(C)cc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c([nH]c4ccccc43)c2=O)c1 8601052 APQJNJVZQSVKHV-SFHVURJKSA-N 462.575 3.871 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 8676815 HBMXIHZWTOGGCD-QFIPXVFZSA-N 469.563 3.883 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 8772445 CDMFVGHHLSMURZ-LJQANCHMSA-N 452.580 3.533 0 40 JHAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)cc(=O)c2c1 8845874 FWARLSAAATXGJQ-UHFFFAOYSA-N 478.530 3.815 0 40 JHAB COc1ccc(NC(=O)CSc2nc(CC(=O)NCc3cccc(OC)c3)cs2)cc1 8851633 BYSLEMYVWKRBEW-UHFFFAOYSA-N 457.577 3.750 0 40 JHAB Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2=O)cc1 9016309 IPSPCQZTMSXYNO-UHFFFAOYSA-N 479.968 3.577 0 40 JHAB COc1ccc(OC)c(-c2noc(CN(Cc3c(F)cccc3Cl)S(C)(=O)=O)n2)c1 9134852 XUAQIPCBMORHTA-UHFFFAOYSA-N 455.895 3.508 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)c(OC)c1 9199564 SEVSTCSMVNPZDF-HNNXBMFYSA-N 452.536 3.945 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1 9244581 SHGCSZARXLXJHW-UHFFFAOYSA-N 495.395 3.856 0 40 JHAB CN(CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)s1 9253474 DJGQOLSXGMUAIY-CYBMUJFWSA-N 456.014 3.995 0 40 JHAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC(=O)NC4CCCC4)nnc23)c(C)c1 9285665 ZXIBEIBZIOUFJM-UHFFFAOYSA-N 490.589 3.511 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1cccs1 9405355 WSJSEOKUYAAXBS-UHFFFAOYSA-N 473.967 3.689 0 40 JHAB CC(C)c1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 9411046 OYCVCZRYARZNJW-SFTDATJTSA-N 458.605 3.628 0 40 JHAB COc1ccc2oc(C(=O)OCC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C)c2c1 9464091 WISAWBVNAGRXCI-UHFFFAOYSA-N 471.531 3.964 0 40 JHAB COc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1 9531171 XYIVVCUCGSGCDQ-UHFFFAOYSA-N 474.546 3.713 0 40 JHAB COc1ccc2cc(CN(C)C(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)ccc2c1 9578844 ZVLCZAUVQNQEEK-UHFFFAOYSA-N 451.611 3.921 0 40 JHAB CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9586380 BLIVOPAPABRBRI-ZDUSSCGKSA-N 455.609 3.657 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 9720575 WDWALZTUAWCIJN-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB COc1ccc(/C=C/C(=O)OCc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 9984071 MREMXOCFOBNLPA-QPJJXVBHSA-N 486.373 3.780 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2)cc1 10296031 JYIMSGFRWGGQPH-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)cc1Cl 10331938 OTVUAXZVOMYFBB-MRXNPFEDSA-N 471.044 3.861 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1)n2C 12531691 IUQHQKIFOKXDED-MRXNPFEDSA-N 464.366 3.762 0 40 JHAB COc1ccc(-c2cc(C(=O)OCC(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc3n2)cc1OC 12539874 ZBIAVEXMACXCHK-CALCHBBNSA-N 464.518 3.712 0 40 JHAB COc1ccc([C@@H](NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)c2nccn2C)cc1 12547223 YRCXRCPYONGJJX-OAQYLSRUSA-N 450.539 3.973 0 40 JHAB CCOc1ccc(OCC(=O)Nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2O)cc1 12548569 DWQGINZUFFAHJH-UHFFFAOYSA-N 472.519 3.618 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1OCC 12629118 VNAKXWFFSUCDMG-IBGZPJMESA-N 470.595 3.701 0 40 JHAB COc1cc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc(OC)c1OC 12639397 GQOOLQSMNJFXCM-UHFFFAOYSA-N 491.573 3.742 0 40 JHAB CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1 12700110 AFPCRQKMUQREKH-HNNXBMFYSA-N 452.960 3.929 0 40 JHAB CCc1ccc([C@@H](C)NC(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)cc1 12707329 ZSZVKLSVBMBECP-GOSISDBHSA-N 450.608 3.994 0 40 JHAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1 12857611 NMYBOPCHQOXTQN-UHFFFAOYSA-N 497.599 3.769 0 40 JHAB CCOc1cc(/C=C/C(=O)N2CCN(C(=O)C3CC3)CC2)ccc1OCCOc1ccc(F)cc1 12880222 YGVWIFNVRJBOLC-UUILKARUSA-N 482.552 3.776 0 40 JHAB O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 13041382 HGHGLHJLMMJVJK-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)N1CCNC1=O 13128155 KDMLYMWOFIBWLO-HNNXBMFYSA-N 471.970 3.591 0 40 JHAB CC(C)Cn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1ccco1 13403041 FTRNCNVVIAGBEO-SFHVURJKSA-N 467.551 3.580 0 40 JHAB COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=C3C2=C(O)N(C)C(=O)N3C)cc1 13816990 VFGDTIMNAJYLGU-FQEVSTJZSA-N 474.517 3.957 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 14369713 UUTHAPMLUPEZHT-UHFFFAOYSA-N 467.522 3.787 0 40 JHAB COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NS(=O)(=O)c1ccc(F)cc1 16050697 VHOIZBATBUIJBH-UHFFFAOYSA-N 458.467 3.659 0 40 JHAB C[C@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)NC(=O)NC1CCCC1 16746972 LVYITLRPIGFRDB-HRAATJIYSA-N 485.968 3.901 0 40 JHAB COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 18707658 BZTRWYJDHKULPC-UHFFFAOYSA-N 451.504 3.633 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)CC2)c1 20411663 KJBKPDMTQDDUTD-UHFFFAOYSA-N 495.601 3.775 0 40 JHAB CCOc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC 20456691 PNPGEJWCACAOTA-UHFFFAOYSA-N 492.613 3.524 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2Br)c1 22229790 MWSXHOBIJPIVLE-QGZVFWFLSA-N 453.358 3.558 0 40 JHAB Cc1cc(CN2CCN(CC(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)CC2)no1 22789719 SPWZXOAPEGDHMX-UHFFFAOYSA-N 465.623 3.669 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22930442 QDYCAAYWBHYHTF-HNAYVOBHSA-N 474.955 3.610 0 40 JHAB COc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@H](C)C3CC3)CC2)c(OC)c1OC 22932148 NHGLKTSCIAUORV-OAQYLSRUSA-N 481.637 3.657 0 40 JHAB Cc1cc(CN2CCN(Cc3nc(=O)c4sc(-c5ccc(Cl)cc5)cc4[nH]3)CC2)no1 22932652 YAXIYHRRBNZECP-UHFFFAOYSA-N 455.971 3.919 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 24613661 UZHRMKAXTVXYNV-UHFFFAOYSA-N 482.961 3.755 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 25965961 QOCJMHXNEUIDFH-KRWDZBQOSA-N 499.530 3.594 0 40 JHAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@H](O)c2ccccc2F)CC1 26899310 RTEAYGCWTOWADZ-SFHVURJKSA-N 466.884 3.538 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)ccc21 28336537 SLVJHRGTAPWMBO-FQEVSTJZSA-N 456.564 3.537 0 40 JHAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)Nc1cccc(Cl)c1 32640149 DLGVMPVCKFKYIQ-DLBZAZTESA-N 470.403 3.707 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H]2CCCc3ccccc32)c1 32759057 LDPHCPQVCMTPFW-JOCHJYFZSA-N 471.623 3.612 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N(C)C 32983083 MWVPFJYFJVCZGV-RUZDIDTESA-N 493.629 3.869 0 40 JHAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3ccc(F)cc3)nnc12 33292039 TVLRMUSWANZGQQ-OAHLLOKOSA-N 453.543 3.780 0 40 JHAB COc1ccccc1N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1 36358724 SLPSZSONGKQPCW-HSZRJFAPSA-N 450.539 3.719 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3[nH]ncc3c2=O)cc1Cl 51316557 YVEPZXGBOBXGEK-UHFFFAOYSA-N 455.927 3.810 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C)cc3C)Oc3ccccc32)cc1 64986232 OREOYHYDNRZKFM-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)Nc3ccc(N4CCNC4=O)cc3)c12 89567392 BPIXYFBUKZVGPM-UHFFFAOYSA-N 453.506 3.783 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)cc1 100399142 VXUOUEURLLOXRX-RTFZILSDSA-N 476.529 3.723 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 100399244 YGCTVPQCRPGDFU-BCPMKPLCSA-N 476.916 3.610 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4cccs4)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 100421964 IMQQOYNXKSDBMA-OYSWMMLKSA-N 476.554 3.665 0 40 JHAB COc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 113936253 ABJMSPZPFOHJBU-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 197861629 LXDNQMLQACKRGB-OAHLLOKOSA-N 477.330 3.994 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223063716 QOMQHUSQKOUSQX-RUZDIDTESA-N 493.629 3.744 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC)c1ccc2c(c1)CCCC2 223075581 ZAXZXJKDLGLLFD-OAQYLSRUSA-N 458.580 3.718 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-c1nccs1 223172176 HVGUCQPUNGIITK-YADHBBJMSA-N 482.679 3.640 0 40 JHAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)n2)cc1OC 223604159 IOJTYMDETALVTF-UHFFFAOYSA-N 473.551 3.678 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 223827227 BNEYFCAMJUNTRG-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 223992300 JJWWVWYIDSCRLW-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1 224320088 XMALGTKZQLIRTC-UHFFFAOYSA-N 462.637 3.954 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1 224760818 PSWGHYMXECJZIT-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB CC(C)(NS(=O)(=O)Cc1cc(F)ccc1Cl)C(=O)Nc1ccc(OC2CSC2)cc1 225923916 ZATQGPTWHSCFHQ-UHFFFAOYSA-N 472.991 3.810 0 40 JHAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c1 226046425 BAHDEOOYRVTQRA-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O 239433602 YCFCMPUJZHWFAP-SYQUUIDJSA-N 679.859 3.849 0 40 JHAB Cc1cc(Nc2cc([C@H]3CCCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)C3)nc(C)n2)[nH]n1 257203885 ASBVNLCINYIRFH-INIZCTEOSA-N 457.579 3.569 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260949471 JSARJQCUQURVTQ-UXHICEINSA-N 491.629 3.558 0 40 JHAB CCc1nnc(S/C(=C\c2cc(Br)c(I)o2)C(=O)O)o1 408632562 RJCRMOQZDWXIMY-DAXSKMNVSA-N 471.070 3.810 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)ccc1F 408694793 HWEAXEGNIUEQMG-UHFFFAOYSA-N 480.539 3.753 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1 409024171 ASIMVDPRVIBAER-UHFFFAOYSA-N 495.601 3.976 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 409124355 BHRAACGMBWNAQS-LZYBPNLTSA-N 464.858 3.618 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O)Nc1ccc(N2CCOCC2)cc1 409146836 VBDZLTNYUZRMCI-UNOMPAQXSA-N 475.929 3.991 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1 409178012 KEJVAHCXBWLADU-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)C2CCC2)CCO1 585286471 PFFNCTCCSYJSOX-AREMUKBSSA-N 454.542 3.651 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CCC[C@@](O)(COc4ccccc4)CC3)sc2c1 2037916152 RNMBCWGHQZSYLX-DEOSSOPVSA-N 455.580 3.930 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1 911555 IHAIHTGVOVNSMU-RDGATRHJSA-N 488.592 3.704 0 40 JHAB C[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)c2ccccc2C1=O 941694 ANTDDSKPEFQOMS-SNVBAGLBSA-N 454.788 3.525 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 1375471 XEUJCRBAXRCAJM-JOCHJYFZSA-N 480.613 3.981 0 40 JHAB CCC[C@@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1)C(=O)O 2090744 HPFIUDPESZTLBT-LJQANCHMSA-N 481.501 3.678 0 40 JHAB biogenic COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 2096247 XRMKXYCDYOYMIB-IGKIAQTJSA-N 479.536 3.840 0 40 JHAB biogenic COc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)c(OC)c1 2291620 BUFFVDMNKUGJGM-UHFFFAOYSA-N 497.511 3.832 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1 2413120 CWUQCFJCUPQMKB-UHFFFAOYSA-N 450.476 3.881 0 40 JHAB O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2 2442162 RRCXMBPBWLMHDL-KCTCVGQSSA-N 457.914 3.792 0 40 JHAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2624056 IWMKNDYYHKQQCE-UHFFFAOYSA-N 450.973 3.732 0 40 JHAB COc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 2626819 OLISDKRFKNKYQH-HNNXBMFYSA-N 451.504 3.582 0 40 JHAB aggregator O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCCc1ccccc1 3304571 SNTASQRPWOFOPK-BUHFOSPRSA-N 452.514 3.850 0 40 JHAB C[C@H](Sc1nc(-c2ccccc2)cs1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3386812 GJBQNWCEJMUOET-INIZCTEOSA-N 489.644 3.950 0 40 JHAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4783603 CGMUHSNJRXPSSA-VMYSROORSA-N 490.508 3.923 0 40 JHAB biogenic,in-vitro Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1 8384231 MXIITKMKARMFAY-QHCPKHFHSA-N 471.509 3.989 0 40 JHAB Cc1cccc(CSc2nnc(NC(=O)CSc3nnnn3-c3ccccc3)s2)c1 8438262 BXHMAFUVBCBUEX-UHFFFAOYSA-N 455.594 3.845 0 40 JHAB COc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)c1 8684736 HQNTVYPQNLVIIZ-OAQYLSRUSA-N 492.532 3.510 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)o4)C[C@@H]3c3cccs3)C2=O)cc1 8735421 JRFNTRLCJOTSGA-CLOONOSVSA-N 492.557 3.803 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](c1ccc(Cl)cc1)C1CC1 8751651 JSRRHACLJHOEAU-YADHBBJMSA-N 478.998 3.682 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c(C)c1 8824957 GIRHLYPPORMNLC-UHFFFAOYSA-N 473.577 3.628 0 40 JHAB COc1ccc(-c2nnc(SCc3cc(=O)n4cccc(C)c4n3)n2C[C@@H]2CCCO2)cc1 8901149 DACRWGNOJSWADR-FQEVSTJZSA-N 463.563 3.741 0 40 JHAB Cc1cc(=O)oc2c(C)c(OC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc12 9187585 STPZOKGPFWGQEV-UHFFFAOYSA-N 459.495 3.555 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9285765 JPHSLOWUWVPZKP-UHFFFAOYSA-N 456.520 3.736 0 40 JHAB Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1 9308527 SAOMXJIIONRJOI-UHFFFAOYSA-N 470.360 3.662 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3)C2)c1 9380963 VQWYVUBUHJMKSG-QFIPXVFZSA-N 455.561 3.598 0 40 JHAB CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1 9405044 NOOJJGPUGSFRLW-UHFFFAOYSA-N 452.945 3.668 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1 9412676 FJAFUQNQGZTBRK-GOSISDBHSA-N 470.551 3.951 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(-n2cccc2)sc2c1CCSC2 9514757 OJUZVHDWHAFQBR-UHFFFAOYSA-N 489.644 3.601 0 40 JHAB Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1 9518201 XZQPAALLTIHXSC-UHFFFAOYSA-N 499.421 3.632 0 40 JHAB Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)c(=O)n(-c2ccccc2)n1C 9588830 KBTQKIIZSSHMDC-UHFFFAOYSA-N 468.560 3.599 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(F)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9613913 IZXPQEXYRZKMKM-LJQANCHMSA-N 462.861 3.516 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc2nc(C)cc(C)n2n1 9634780 MJTKXEKFQZTFDB-UHFFFAOYSA-N 455.462 3.516 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)cc2)cc1 9637166 JDSDBSYMBZBYMB-QUGAMOGWSA-N 478.549 3.777 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 9637858 RSXLEUKEOMZNGX-HXUWFJFHSA-N 488.997 3.514 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2c(F)cccc2Cl)cc1S(=O)(=O)N1CCCCC1 9665396 JRKYZJTVISQEEY-UHFFFAOYSA-N 468.934 3.758 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)cc1 9714992 CQBNYBUJCHXVMX-UHFFFAOYSA-N 485.587 3.788 0 40 JHAB COCCNS(=O)(=O)c1cc(C(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)ccc1OC 9728482 PJFTUOPIMAMUNM-UHFFFAOYSA-N 489.619 3.921 0 40 JHAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1C 10104912 LFYIEQQQXWPHRE-UHFFFAOYSA-N 467.932 3.896 0 40 JHAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 10220631 KNLGIGNVULWRCO-UHFFFAOYSA-N 493.632 3.515 0 40 JHAB CCOc1ccc(-c2ccc(OCCNC(=O)c3cc4cccc(OCC)c4oc3=O)nn2)cc1 10509754 KVPMZBAQFOQKSO-UHFFFAOYSA-N 475.501 3.856 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)N2CCSc3ccccc32)ccc1Cl 10951748 WMSPZSJBDBENNN-UHFFFAOYSA-N 454.017 3.921 0 40 JHAB CCOC(=O)c1oc2ccccc2c1CSc1nnc2ccc(S(=O)(=O)N(CC)CC)cn12 11180248 BWIYDVBOZLNFCK-UHFFFAOYSA-N 488.591 3.975 0 40 JHAB COc1ccc(-c2csc(NC(=O)CCCN(C)S(=O)(=O)c3cccs3)n2)cc1OC 11808387 TWJJPBGTFRPVTE-UHFFFAOYSA-N 481.621 3.928 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1 12555069 LOVFXCXKXCILCG-UHFFFAOYSA-N 466.895 3.695 0 40 JHAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 12566981 NEXILUHRMJCQLN-ZEQKJWHPSA-N 459.571 3.910 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)c1 12600003 OPUYZDJAFPBWQC-UHFFFAOYSA-N 464.971 3.927 0 40 JHAB O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccccc1F 12638735 MCLRCXFAMKRHBU-UHFFFAOYSA-N 456.481 3.711 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 12660756 PUSBRGIEWYJAKU-LZQZEXGQSA-N 459.992 3.508 0 40 JHAB Cc1c(C(=O)OCC(=O)NCC2(N3CCOCC3)CCCCC2)oc2ccc(Br)cc12 12882656 BIPNALXWRZRXTL-UHFFFAOYSA-N 493.398 3.812 0 40 JHAB CS(=O)(=O)N1CCCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1 12946637 GMJYJYCZMNKNTJ-UHFFFAOYSA-N 488.407 3.772 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1cccc(S(=O)(=O)N(C)OC)c1 13016568 HKNLLHMSDKLRLB-UHFFFAOYSA-N 481.523 3.756 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 13019288 CFKAWDYBYKVXHR-UHFFFAOYSA-N 458.971 3.547 0 40 JHAB CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1=S 13070764 LDJICGSJMSWWSE-UHFFFAOYSA-N 475.615 3.513 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1(C(F)(F)F)Oc2ccccc2O1 13305594 TWQZSXURJBIKOY-UHFFFAOYSA-N 471.457 3.670 0 40 JHAB Cc1cc(C)cc(-c2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)c1 13400659 BYEJYWFKSFAELR-LJQANCHMSA-N 450.520 3.739 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](CC(C)C)N2CCN(c3ccccc3)CC2)cc1OC 13505575 JHXOWDTUGCPNKU-HSZRJFAPSA-N 464.614 3.842 0 40 JHAB O=C(CNC(=O)C1CCCCC1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 13522308 CKAULLAZIXJQAU-HXUWFJFHSA-N 471.941 3.850 0 40 JHAB CCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(F)cc1 13610814 UTSOPHXHDZICDE-UHFFFAOYSA-N 458.541 3.759 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 13671670 JTPMUWHGGXVPMS-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 13689433 ZYDJWCHSNJXKHT-SFOWLQBLSA-N 490.563 3.685 0 40 JHAB O=C(Nc1nnc(CSc2ccccc2)o1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14018674 JSXVYRVHWDSDKJ-HNNXBMFYSA-N 476.555 3.540 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N(C)Cc3cccc(F)c3)c2)S1 14226776 UTKUWKCWAXWLQP-FQEVSTJZSA-N 470.570 3.766 0 40 JHAB CSCC[C@H](C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)N1C(=O)c2ccccc2C1=O 14241608 MXTWAXUJVJGISH-QGZVFWFLSA-N 481.555 3.895 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 14311978 GNKNNPBXHJHGGL-IBGZPJMESA-N 496.585 3.848 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C12CC3CC(CC(C3)C1)C2 15314411 BMPYBNLPZOYHBE-LRYXAPPNSA-N 467.031 3.696 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](C(C)C)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16012830 RPUXJFZEEZEZIQ-UVPKRVSESA-N 451.954 3.533 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1 18007071 DDJIMSSKKRGTBB-UHFFFAOYSA-N 469.538 3.752 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nn1-c1ccccc1Cl 18017510 DOCQWRBIUJOOGH-UHFFFAOYSA-N 457.361 3.806 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19237004 GFNLWRVFGHIACM-MGLAESSXSA-N 496.563 3.802 0 40 JHAB O=C(CCCNC(=O)c1cccs1)OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 21541226 XSUGTNSTJWCKAB-INIZCTEOSA-N 471.560 3.834 0 40 JHAB COc1ccccc1-c1ccc(N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)nn1 23143270 QIEJXVDTUCIRGV-UHFFFAOYSA-N 487.604 3.726 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)CCc2c(C)noc2C)CC1 23146016 OAMGADFBHUKSCM-UHFFFAOYSA-N 461.628 3.671 0 40 JHAB O=C(c1cnc2n(c1=O)CCS2)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 23153924 LKIMMKLBJNAGPQ-NRFANRHFSA-N 466.994 3.550 0 40 JHAB Cc1nnc(SCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)n1-c1ccccc1 23989553 ZSIQJCRNDIJTFR-UHFFFAOYSA-N 464.620 3.622 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)sc2c1 25282947 ZWENZIIPOCVEMH-UHFFFAOYSA-N 484.525 3.969 0 40 JHAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 29884257 PTLHWNHYZBWANA-UHFFFAOYSA-N 454.914 3.826 0 40 JHAB Cc1sc2ncn(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)c(=O)c2c1-c1ccccc1 32954546 AISKMVHVTKBRQX-UHFFFAOYSA-N 481.599 3.503 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1 33252239 DBHJUNBIBSKEFB-UHFFFAOYSA-N 487.541 3.865 0 40 JHAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(N3C[C@H](O)C[C@H]3C(N)=O)c2c1C 36410201 QEYDZXLSZFVSFP-HIFRSBDPSA-N 493.452 3.788 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccc(C)c(F)c5)CC4)nc3s2)cc1 41077532 VTALICMKBAUCDM-UHFFFAOYSA-N 492.580 3.924 0 40 JHAB COc1cc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)ccc1OCc1cscn1 48364014 SNXKDNWVVRQVOJ-UHFFFAOYSA-N 482.558 3.938 0 40 JHAB CCCn1c(CN2CC=C(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 57312614 AHQFNIAJCJULHC-UHFFFAOYSA-N 480.634 3.757 0 40 JHAB CCc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 57494744 BGRCALUTKRMIBO-UHFFFAOYSA-N 454.490 3.723 0 40 JHAB C[C@@H](N[C@H](C)c1ccccc1Br)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 58135606 KEPLPZHCFYZPAW-GHMZBOCLSA-N 458.278 3.660 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985832 AOWJPHKJRRMLOK-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB COc1cc([C@@H]2CC(=O)N(c3ccc(F)cc3)c3c2sc(=O)n3C)c(OC)c2c1OCO2 66089792 TUJXRNIRIPRSCJ-AWEZNQCLSA-N 458.467 3.532 0 40 JHAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(Cl)cc4)CC3)nc2N)cc1Cl 71771587 XKBPIMVAKZUQOZ-UHFFFAOYSA-N 494.404 3.534 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)C1 103288447 DRFPZFIXKHTSKP-DNVJHFABSA-N 462.638 3.803 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 108914365 MWYQDKBTXJRUJO-PETUGJSASA-N 481.662 3.748 0 40 JHAB COc1ccc(C(=O)OCC(=O)c2cccs2)cc1NC(=O)CSc1nc(C)cc(C)n1 215695820 ZOCQUIHKTUHQOY-UHFFFAOYSA-N 471.560 3.934 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222484760 SLMHLTMRSQIRQT-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222495463 VNIFTTNKCUTLPZ-DEOSSOPVSA-N 487.666 3.873 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222569923 HLXDFUJPMLVTQO-OAQYLSRUSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222635521 TUVGKWKHPYQVKE-KRWDZBQOSA-N 478.954 3.975 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222780157 RBCUEANUVLCMCC-ZDUSSCGKSA-N 479.049 3.884 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223007965 QYDGYIXIUIBQII-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223086564 BUPIJUOQRSRWJB-JOCHJYFZSA-N 487.666 3.729 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223733524 BJQNLKQZLMGWAN-NRFANRHFSA-N 485.650 3.546 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cc(C)cc(C)c3)cc2)cc1 224072512 HAUOWLHRVOWFAC-UHFFFAOYSA-N 468.575 3.946 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224511192 QRAKJEYYHBQDET-QFIPXVFZSA-N 494.057 3.805 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)CC2)c1C 224517068 IJJNLMORMXTYBW-UHFFFAOYSA-N 457.640 3.815 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(C(F)(F)F)cc1 224527498 BXCRXCUMNXMBOZ-UHFFFAOYSA-N 483.556 3.774 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCCC1 225002565 LUBHHMDPXGHJOY-UHFFFAOYSA-N 475.636 3.672 0 40 JHAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCC(C)CC4)c3)ccc21 225098915 HMAFPVPRNBZYIT-UHFFFAOYSA-N 489.619 3.764 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225710646 VLTKNUAMVKQZJF-NRFANRHFSA-N 498.020 3.577 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@H](C)c2ccccc2OC)S(C)(=O)=O)cc1Cl 260796081 SNMQKJIUJOIORG-OAHLLOKOSA-N 454.976 3.781 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(NC(=O)NCC(C)C)cc2)CC1 408598198 XWYXJRQMYNSFCN-UHFFFAOYSA-N 465.019 3.937 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC 408728035 UWHGGNGBYPQCFG-UHFFFAOYSA-N 468.575 3.643 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Br)cc1 409143459 NICNEIRODIGZJB-GFCCVEGCSA-N 451.704 3.637 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)sc2c1CCCC2 409148737 RBJVZFACZXRUCR-UHFFFAOYSA-N 472.588 3.971 0 40 JHAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409223372 FOCCPLGTLFLDLR-VCHYOVAHSA-N 490.921 3.575 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)c1 409379560 XUMPNJZVJXRVPH-UHFFFAOYSA-N 454.504 3.850 0 40 JHAB O=C(Nc1ccc(-n2ccnn2)cc1)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 524021431 AGOWCVXRXWITCX-IBGZPJMESA-N 458.444 3.771 0 40 JHAB COc1ccc(C(=O)N2CC[C@@](C)(O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2cccs2)cc1 604383094 IDVGDEMMAUJYQC-WRALFONMSA-N 450.560 3.894 0 40 JHAB biogenic,in-vitro CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)c3ccc4c(c3)OCO4)C2)C1=O 643561402 JLZXNEBSIBLTDI-HHHXNRCGSA-N 464.562 3.902 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N[C@@H](C)CO)ccc21 643574301 OQVXBBPTHZIRLU-FQEVSTJZSA-N 452.599 3.511 0 40 JHAB Cc1cccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)c1 643581470 DJBJAGWQUZLGNM-DEOSSOPVSA-N 457.659 3.815 0 40 JHAB O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)N[C@@H]1CCCN(c2ccccc2Cl)C1=O 1657775131 DQZPSTCWXMFFLR-QUCCMNQESA-N 456.930 3.775 0 40 JHAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1C 878859 DBIVZUUKAQWCLW-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cc(Cl)cc(Cl)c1 982815 YSOACBZJNXBEFF-UHFFFAOYSA-N 476.813 3.762 0 40 JHAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN(CC)CC)CC(=O)N21 2108833 OCWGURDSNVFPFA-RBJSKKJNSA-N 488.632 3.983 0 40 JHAB biogenic Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2 2396136 UUKIQYQPGAWVRG-UHFFFAOYSA-N 457.515 3.919 0 40 JHAB CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1Cc1ccccc1)N(C)C 2725863 LPJYGZYIRLPAEQ-KRWDZBQOSA-N 498.678 3.719 0 40 JHAB CC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 3477061 BLOFJTYLUQBZQK-UHFFFAOYSA-N 478.998 3.623 0 40 JHAB O=C1Oc2ccccc2[C@H]2c3sc(=O)n(Cc4ccc(Cl)cc4)c3S[C@@H](C(=O)O)[C@H]12 4199602 YFCDOHBPQXKUCG-BFYDXBDKSA-N 459.932 3.838 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)cc2c1 6283262 YGCNNMGUUPFIAT-HJPURHCSSA-N 462.529 3.532 0 40 JHAB COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 6296165 ZLCMHHLCUHTBFT-UHFFFAOYSA-N 474.510 3.686 0 40 JHAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 8430388 DLQSIFUJIGGGLC-FSSWDIPSSA-N 496.897 3.812 0 40 JHAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 8430592 KQDRPZTWGSRKLE-UHFFFAOYSA-N 466.603 3.508 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 8617336 WPNFDWYFZRJCME-OAQYLSRUSA-N 480.594 3.601 0 40 JHAB COc1cc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC 8688072 IVQNUKAYHCAKOA-UHFFFAOYSA-N 456.502 3.980 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(OCc2cn3ccccc3n2)cc1 8706484 BODIACQSMGXZQY-UHFFFAOYSA-N 476.558 3.950 0 40 JHAB COc1ccccc1CNC(=O)Cc1csc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1 8850476 GYYXCFUXFBGVKD-UHFFFAOYSA-N 484.603 3.700 0 40 JHAB CCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(C)c1ccc(Br)cc12 8877333 KJEBXQUXCBUTIG-QFIPXVFZSA-N 453.340 3.738 0 40 JHAB biogenic C[C@H](OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 8883859 AGCSOTJCWRZJEI-QWRGUYRKSA-N 465.255 3.983 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1 9231914 ZTXCCQGAKIZGMR-OAQYLSRUSA-N 457.530 3.682 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1 9328668 OOPZUEZPDJTJHX-UHFFFAOYSA-N 484.582 3.750 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@H](Cc4c[nH]c5ccccc45)C3=O)[C@H](c3ccco3)C2)cc1 9491306 YCBLSKKXQPVLSI-RPWUZVMVSA-N 495.539 3.910 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)c1nc2ccccc2c(=O)[nH]1 9493065 OHLOPPJODUJRJS-MRXNPFEDSA-N 475.578 3.655 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)c2C)cc1 9549182 ISPHWTCYORMVNC-KRWDZBQOSA-N 458.613 3.971 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1N1CCOCC1 9579491 ALHNLCBPSMUQMJ-UHFFFAOYSA-N 487.626 3.933 0 40 JHAB Cc1sc2ncn(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)c2c1-c1ccccc1 9588308 DOPBHRLNNKGGNN-UHFFFAOYSA-N 485.569 3.870 0 40 JHAB COc1ccc([C@@H](NC(=O)Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(c2)OCCO3)cc1 9601387 TWEGLIDAEAGCGI-AREMUKBSSA-N 471.513 3.986 0 40 JHAB CCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cn1nnc2ccccc2c1=O 9715709 GRCDERZLTOXLGN-QFIPXVFZSA-N 452.518 3.918 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(F)c(F)cc2Cl)c1 9717123 SBKDHBHPCSZNKI-UHFFFAOYSA-N 487.956 3.738 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)c1 9884753 IZCMSRMCEDVXGG-UHFFFAOYSA-N 474.561 3.717 0 40 JHAB COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OCC(=O)O 10119074 OIFPFYRDRBKPHJ-ZVBGSRNCSA-N 474.682 3.540 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1 12489561 GRNVMOLYHPWRPN-UHFFFAOYSA-N 479.602 3.526 0 40 JHAB CC[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC)c1ccc(C)cc1 12579178 WUHIZLOHZFYCFT-FQEVSTJZSA-N 456.612 3.815 0 40 JHAB COc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1ccc(C)cc1 12584190 IOHHFASHHKXKBW-UHFFFAOYSA-N 468.531 3.506 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCCCC3)n1-c1ccccc1)OCO2 12610402 PRIOTJUBDOUFBX-UHFFFAOYSA-N 479.562 3.920 0 40 JHAB Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 12711022 AEVYYDZWOSDZPR-HXUWFJFHSA-N 497.646 3.949 0 40 JHAB CCC[C@@H](CNC(=O)CSc1nnnn1C[C@@H]1CCCO1)c1ccc(Cl)cc1Cl 12730149 ZOGMYPTXNMMMEE-ZFWWWQNUSA-N 458.415 3.951 0 40 JHAB Nc1ncnc2sc3c(c12)CCN(C(=O)CSc1nnc(NC2CCCCC2)s1)C3 12739015 UPMOKFABHOSLHE-UHFFFAOYSA-N 461.642 3.547 0 40 JHAB O=C(CN1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1)Nc1ccc(F)cc1 12746721 BPTNAEJKUIEYEB-UNXLUWIOSA-N 464.310 3.523 0 40 JHAB CC(C)CN(Cn1nc(-c2cccc(Br)c2)oc1=S)[C@@H]1CCS(=O)(=O)C1 12764737 NMMAUCZLVHKISF-OAHLLOKOSA-N 460.419 3.738 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 12769078 BBIKYPLUXXXLRF-WTYVLRPYSA-N 485.540 3.521 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)c2ccc(F)cc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 12774060 ZFACXYWUUMLKMJ-UHFFFAOYSA-N 480.515 3.983 0 40 JHAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 12866329 LJFIJIHIBHRQBK-UHFFFAOYSA-N 486.903 3.514 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCCc1ccccc1 12888332 USOABMLZLOCTBA-VVZHRXSXSA-N 479.646 3.925 0 40 JHAB biogenic CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 12908492 ZZIXBYCHAVTRAA-UHFFFAOYSA-N 487.528 3.544 0 40 JHAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cs2)cc1 12916557 BMZRNABKTZKQMJ-UHFFFAOYSA-N 461.996 3.919 0 40 JHAB CCN(CC(=O)Nc1cc(Cl)ccc1C)Cc1nc(CC(=O)Nc2ccccc2OC)no1 13041755 AGZLDGURGNREDJ-UHFFFAOYSA-N 471.945 3.682 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@H](C(=O)NC(C)C)c2ccc(C)o2)c1 13150642 AGUBXZBUIISUJS-QFIPXVFZSA-N 494.577 3.611 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498750 PRZXHNXRUQHWSG-RUZDIDTESA-N 490.608 3.878 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506582 YZOOXFQTMPBEHC-VWLOTQADSA-N 477.536 3.977 0 40 JHAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)c1 13567514 GHMXKPFYGCXZNI-QGZVFWFLSA-N 455.511 3.703 0 40 JHAB COc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 14167624 UOMQSSKIBZKWBW-UHFFFAOYSA-N 486.528 3.763 0 40 JHAB O=C([C@H]1CN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c2ccccc2O1)N1CCOCC1 14202223 LYWZESBZZAPYCG-JOCHJYFZSA-N 452.894 3.867 0 40 JHAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)cc1 14413005 LYKVWZPFENQEPJ-UHFFFAOYSA-N 473.414 3.815 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)n1Cc1ccccc1 15186377 IWCTZKUIIHAPIM-UHFFFAOYSA-N 480.586 3.977 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 15499054 BYATYGFUKFHBTC-UHFFFAOYSA-N 495.557 3.553 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)CCNC(=O)CCC(=O)c1cccs1)c1ccc(Cl)cc1 15525581 IICWJFSWMGGCHG-NRFANRHFSA-N 458.971 3.510 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(OC)c1OC 15581260 XAUJIXPOKAMNFE-UHFFFAOYSA-N 476.595 3.767 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)CC1 16498911 LSQGYOQLKRKPBO-CQSZACIVSA-N 462.597 3.521 0 40 JHAB NS(=O)(=O)c1ccc(OCCOC(=O)c2cccnc2Sc2ccccc2Cl)cc1 16685095 POBDNGBMWBZDOG-UHFFFAOYSA-N 464.952 3.769 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)ncc1S(=O)(=O)c1ccc(Cl)s1 17156186 PSVGCPMRSKABJL-UHFFFAOYSA-N 475.404 3.991 0 40 JHAB C[C@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(Br)cc1 20014223 YSPLPNCMUNOJRF-ZDUSSCGKSA-N 459.793 3.742 0 40 JHAB COc1cc(CN(C(=S)NC(=O)c2ccc(F)cc2)C2CCCCC2)ccc1OCC(N)=O 22709600 UHAFINWZKWHLPC-UHFFFAOYSA-N 473.570 3.548 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(Cc3ccccc3OC)CC2)cc1 22929795 LKBUMACFFYIDRT-VWLOTQADSA-N 490.633 3.707 0 40 JHAB COc1cccc(NC(=O)[C@H](C)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1 24985059 YHIUSMWCMDMLDA-HRAATJIYSA-N 453.539 3.500 0 40 JHAB Cc1ccc(C)c(NC(=O)CN(C)c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1 25463167 HLZRFKSGRNYDET-UHFFFAOYSA-N 465.623 3.704 0 40 JHAB COc1ccc(OC[C@@H](O)CN(Cc2ccccc2)C[C@@H](O)Cn2ccc3ccccc32)cc1 27228718 BYWXMQUZGWGPCS-RPBOFIJWSA-N 460.574 3.953 0 40 JHAB Cc1nn(Cn2ccc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)n2)c(C)c1Br 28230609 NFQHBBLJIXRXTQ-UHFFFAOYSA-N 472.322 3.601 0 40 JHAB CCc1ccc(NC(=O)c2nnc(CN3CCN(CC(=O)Nc4cccc(C)c4C)CC3)s2)cc1 29703548 JXVBTZCGPHVHON-UHFFFAOYSA-N 492.649 3.726 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(CN2CCC[C@@H](C)C2)cs1 29838473 BKBQTVMLUJOFKG-LLVKDONJSA-N 467.521 3.630 0 40 JHAB Cc1sc2nc(CN3CCC(C)CC3)nc(NCCc3ccc(S(N)(=O)=O)s3)c2c1C 32927090 AFTVXIWPKMMIIJ-UHFFFAOYSA-N 479.697 3.904 0 40 JHAB CC(=O)Nc1ccc(C(=O)NCCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)cc1 33466619 QUYURMZZMQRUKX-LDADJPATSA-N 488.363 3.874 0 40 JHAB COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 33747501 DVUGDVNPMPYHDQ-PTGBLXJZSA-N 482.540 3.903 0 40 JHAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(F)cc1)=N2 35373001 GLBHILKGMHELRA-UHFFFAOYSA-N 482.581 3.982 0 40 JHAB Cc1cc2nc(CSc3nnc(NC(=O)COc4cccc(C(F)(F)F)c4)s3)cc(=O)n2o1 35429465 KQFIVGXINXJVRO-UHFFFAOYSA-N 497.480 3.776 0 40 JHAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)NCCc1ccccc1 36685827 PAQWPMZINPTXKN-UHFFFAOYSA-N 473.602 3.869 0 40 JHAB CCc1ccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 40068833 MQIUMQLPFGFWME-SELVFMLMSA-N 460.640 3.605 0 40 JHAB CCc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1 44792212 FLKJTYYZNPXMEB-UHFFFAOYSA-N 455.605 3.748 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccccc4C)no3)c2=O)cc1 48985834 YDKXJAVZXUTHGH-UHFFFAOYSA-N 460.515 3.688 0 40 JHAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCCNc1ccc(C(F)(F)F)cn1 62572252 GWAZLEQPPORTOY-IBGZPJMESA-N 491.539 3.728 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985725 OZOFNQJXCGNXGL-OAQYLSRUSA-N 472.906 3.664 0 40 JHAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)CCc2ccccc2)cc1 67896687 KINFXNMQOZYGQY-UFHPHHKVSA-N 474.557 3.728 0 40 JHAB biogenic,in-vitro C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)CSC4=O)c3)cc2)C1 69966863 AOQADWHGBJAYAD-MRXNPFEDSA-N 487.603 3.555 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)c1 89969088 PSBVFWIYENCTOC-UHFFFAOYSA-N 473.624 3.552 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1 100610542 RIKUYYGPUOAXQU-OPYAIIAOSA-N 458.580 3.512 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 108048828 QXDQLCZLXLVIOQ-SFHVURJKSA-N 488.639 3.929 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c(C)c1 216465691 YVNPGYVNMRCJBK-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c2ccccc12 222574713 DFHUWOZXDOFFLT-UHFFFAOYSA-N 478.526 3.972 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222966003 MGYSZIPUGDJVHF-IBGZPJMESA-N 494.057 3.748 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223704759 RINCCLXPXQEHCZ-FCHUYYIVSA-N 465.531 3.884 0 40 JHAB COc1cc2ccccc2cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224400491 GSOFYYUOCIWIDK-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)c1 224693469 YXRFEMAJXNBEQM-QGZVFWFLSA-N 458.530 3.698 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(OC(C)C)c(OC)c1 224987936 HSWIQNFENLLJND-UHFFFAOYSA-N 490.622 3.525 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225126233 MFLPBJOVYVATQF-HSZRJFAPSA-N 463.578 3.705 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSC1CCCC1 225602343 JHJTWXWNBOSHAO-UHFFFAOYSA-N 494.610 3.584 0 40 JHAB CC(C)n1nc(CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc2c1=O 257199197 WFJPDQLFFXTXBG-CIQIAWSTSA-N 460.622 3.942 0 40 JHAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1 257205196 AYAQRRZYJRLYDR-FQEVSTJZSA-N 471.540 3.949 0 40 JHAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)CC1 257221755 DQJXJHLEIGUDFU-OAQYLSRUSA-N 464.585 3.674 0 40 JHAB CC(=O)c1ccc(NC(=O)CN2CCO[C@@]3(CO[C@@H]4c5cccc(O)c5OC(C)(C)[C@H]4C3)C2)cc1 257300769 RVPKGMOZJPEESE-YEEURNOCSA-N 480.561 3.553 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260916083 GFDNMRVVAWUZKL-URXFXBBRSA-N 487.666 3.792 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)cc2)Cc2ccccc2)cc1 408636309 NXJYRYSCXJHGDK-UHFFFAOYSA-N 482.602 3.644 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)CC1=O 408651943 BVAJKHRFEJDSDT-INIZCTEOSA-N 489.366 3.999 0 40 JHAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCC4)cc3c2)c1 408713007 GAPLIJOSMOKUMV-UHFFFAOYSA-N 487.603 3.696 0 40 JHAB CCOc1cc(/C=C2/NC(=S)NC2=O)c(Br)cc1OCc1ccc(F)cc1 408851106 IIPZXJINXXQSCL-VIZOYTHASA-N 451.317 3.911 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc2)c1 408925863 RHBJRJQZVSMXIU-UHFFFAOYSA-N 486.546 3.703 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409057752 MCRGNSOEFSRBLA-MYPDDRRYSA-O 452.893 3.504 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)cc1 409341681 DYCNQABLAWXQNT-XDHOZWIPSA-N 450.472 3.867 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O 409350967 VCZJGVQBVGEBFF-GRSHGNNSSA-N 474.922 3.522 0 40 JHAB CCS(=O)(=O)c1ccc(N2CCC(Nc3ncnc4c3cnn4-c3ccccc3)CC2)cc1 521559737 IHXHEOTXXRHIQQ-UHFFFAOYSA-N 462.579 3.690 0 40 JHAB COc1c2c(c(Br)c3c1[C@H](CC(=O)N1CCc4ccccc4C1)N(C)CC3)OCO2 1547138283 FKPNXJWRYAQKKF-KRWDZBQOSA-N 473.367 3.690 0 40 JHAB biogenic CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)c5cccs5)CC4)[nH]c32)cc1 1324740 BOJUEFIIDWDZNJ-UHFFFAOYSA-N 476.606 3.942 0 40 JHAB CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 2093827 RKIAKJHEHLEGBC-XFQAVAEZSA-N 492.498 3.539 0 40 JHAB biogenic COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)c1 2103377 ATKQDNNQZNAADK-AWEZNQCLSA-N 493.516 3.685 0 40 JHAB biogenic CCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1 3455325 CXJWPMBRQXYWKE-OAHLLOKOSA-N 488.610 3.631 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 6410257 GSPUJFXGKYKQSF-UHFFFAOYSA-N 463.559 3.940 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)c(C)c1 8707829 AZKHSZAIXIKWCK-UHFFFAOYSA-N 474.586 3.789 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 8862482 YGMUCUGLXJKZPI-UHFFFAOYSA-N 457.943 3.675 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O)C12CC3CC(CC(C3)C1)C2 8888016 VLXIXSFNUUMPPU-FRLNUFFFSA-N 488.426 3.937 0 40 JHAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(c3ccccc3F)CC1)c1ccccc12 9152458 NCTGUQUTFSRLLH-UHFFFAOYSA-N 488.548 3.576 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 9169822 KCYDLNALQJKUCT-JXMROGBWSA-N 486.377 3.614 0 40 JHAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 9376488 SSZZYYAMXZHRKT-UHFFFAOYSA-N 459.959 3.587 0 40 JHAB O=S1(=O)C[C@@H]2[C@H](C1)N(c1cccc(Cl)c1)C(=S)N2Cc1ccc(Br)cc1 9422607 WLDFULSCWXYWER-SJORKVTESA-N 471.829 3.875 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 9477910 XBGQBIXXFJBGHR-UHFFFAOYSA-N 475.549 3.507 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccccc3)ccc2N2CCOCC2)cc1 9491658 ABTKHELAHLWXAM-UHFFFAOYSA-N 495.601 3.904 0 40 JHAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1cccc(C(F)(F)F)c1 9530550 RZSOBUCFWIWLGJ-RDTXWAMCSA-N 456.486 3.654 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(Cl)s2)c1 9714512 UBNRSYSMOFDNJP-UHFFFAOYSA-N 474.969 3.717 0 40 JHAB COc1cccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)c1 9739162 LNZMSVVTTKATNW-UHFFFAOYSA-N 479.558 3.722 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9882090 DBSFDVMTSMOTCT-UHFFFAOYSA-N 464.906 3.569 0 40 JHAB COc1ccc(C)cc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9918998 ZFKZJHLDJSZHDI-INIZCTEOSA-N 450.988 3.935 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)NCc1ccccc1 10272456 BVNUCUGLBJOWFS-VWLOTQADSA-N 477.973 3.936 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(N2CCCC2=O)cc1 10454448 JISZMARGUCYHKM-UHFFFAOYSA-N 483.634 3.627 0 40 JHAB COCCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nc2sc3c(c2c1=O)CCCC3 11019129 UQKICUIOHIRBRN-HRCADAONSA-N 463.669 3.968 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1c(OC)cccc1OC 11136844 PGCINDWFCVZTKB-UHFFFAOYSA-N 459.476 3.998 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)C(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)c2ccccc21 12428093 AIDNDCWDODUNSZ-UHFFFAOYSA-N 452.514 3.535 0 40 JHAB CC(C)C(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1 12557115 GFKUXTAYNCCYKG-UHFFFAOYSA-N 484.405 3.735 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)cc2)nc(C)n1 12605231 RDZDPAYHQLHRKZ-NRFANRHFSA-N 482.562 3.704 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)CC2)c(C)c1 12757438 GISFRQOYTDNVAO-QFIPXVFZSA-N 478.058 3.777 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(-c4ccc(Cl)cc4)oc3C)CC2)cc1 12864379 XQSJXUAGVLGHQW-UHFFFAOYSA-N 487.965 3.653 0 40 JHAB O=C(CNc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12)NCc1ccco1 12872517 ICIUPDNBMVBHQR-UHFFFAOYSA-N 469.592 3.573 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@H](c2csc(-c3ccc(Cl)cc3)n2)NC(=S)N1C1CC1 12998729 YNUFZVKPCLRCJQ-IBGZPJMESA-N 475.039 3.990 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500148 RNNXGVBBFUFUQR-QFIPXVFZSA-N 466.586 3.672 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500565 XCDNVSYABDGBTC-QHCPKHFHSA-N 452.603 3.828 0 40 JHAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3OC)CC2)cc1 13505500 CVWDCKDKJNWZNS-MHZLTWQESA-N 484.604 3.845 0 40 JHAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(NC(C)=O)cc1)NC(=O)c1ccccc1 13575777 PQRINVHDPBCSJX-HMAPJEAMSA-N 473.485 3.761 0 40 JHAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2 14199882 BXXNDHHBZAIBEL-UHFFFAOYSA-N 498.432 3.638 0 40 JHAB COCCNC(=O)CN(C)C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2s1 14244834 XRLLCZBCHYNOKP-UHFFFAOYSA-N 469.394 3.596 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)ccc1F 15780685 KIULUYDWNDYWIQ-UHFFFAOYSA-N 486.487 3.806 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cc(Cl)ccc2Cl)CC3)cc1 15941398 ODJFQSPGCDVSDF-UHFFFAOYSA-N 469.390 3.955 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1 16954580 YFLDPPTZLMPNDE-UHFFFAOYSA-N 464.590 3.699 0 40 JHAB CCOc1c(Cl)cc(/C=C/C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC 17057049 OJEHKFLJKMNAJZ-HBWSCVEGSA-N 458.898 3.678 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1 17323218 WJKYKYSQQGVULB-LJQANCHMSA-N 467.566 3.828 0 40 JHAB C[C@@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 18026675 AMRXEPMBPUETFR-GFCCVEGCSA-N 495.454 3.751 0 40 JHAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1 20021536 STDACODQUVZHQR-QGZVFWFLSA-N 450.626 3.907 0 40 JHAB COc1cc([C@H]2CC(=O)c3cnc(N4CCN(c5ccc(F)cc5)CC4)nc3C2)cc(OC)c1OC 20101933 OXNDOGAEVPJPQE-QGZVFWFLSA-N 492.551 3.881 0 40 JHAB O=c1[nH]c(=O)n(CCc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2 20326020 IRFJLFXPRICEGZ-UHFFFAOYSA-N 472.345 3.565 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCC(=O)c3ccc(Cl)s3)c12 21441288 IMQUMGVEOZHMPV-CYBMUJFWSA-N 493.994 3.731 0 40 JHAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C[C@@H](O)COc1ccc(-c2ccccc2)cc1 24992471 IXIHVCQWTQSPSR-XMMPIXPASA-N 461.562 3.543 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 27496819 WOQHDLROTFOYQO-VXKWHMMOSA-N 461.628 3.624 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)c2ccccc2)cc1OC 28206803 UBSRRQXMIUSLNW-GOSISDBHSA-N 480.586 3.816 0 40 JHAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3 32833804 JCVQMJNFJLXGSA-UHFFFAOYSA-N 484.759 3.568 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1 32850839 NDATUYDBDBFXSD-ZPNNPHSDSA-N 472.969 3.819 0 40 JHAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(F)cc2)c1 35372917 WNKXEHAEXLHVRW-UHFFFAOYSA-N 470.570 3.838 0 40 JHAB C[C@@H](NC(=O)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 36033854 GBPHWUMVBWIZFM-NSLJRULTSA-N 478.637 3.625 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(OC)cc5OC)n4ccn3n2)cc1 38487004 LIMVWKOECJAIEV-UHFFFAOYSA-N 490.545 3.801 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1N1CCCC1=O 38754527 PUWWVTGBDYOHAK-UHFFFAOYSA-N 485.587 3.723 0 40 JHAB Cc1ccccc1C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1 41085782 AOKZAMZPXIKPTL-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CCc3ccccc3)c2=O)c(C)c1 57493046 HDPVJEPCPLOJNB-IBGZPJMESA-N 461.587 3.968 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286031 YXUKEIRGUFWUND-DEOSSOPVSA-N 484.547 3.575 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)c(Cl)c3)c2=O)cc1C 67695056 CIBDLDBJTILRKA-UHFFFAOYSA-N 485.968 3.999 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1 96855742 PCSAOCBDHQYZDN-HMMYKYKNSA-N 465.575 3.567 0 40 JHAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)n(C)c1C 100837621 BLDMUVVKNDFESO-VHXPQNKSSA-N 495.667 3.616 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N(C)Cc1ccccc1 101490758 PYGVYHZWGLXZRT-PWWKTKHKSA-N 499.677 3.571 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1cc2c3c(c1)CC(=O)N3CCC2 101749963 UCVCSQCYQFKSBE-UHFFFAOYSA-N 463.921 3.768 0 40 JHAB CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@]1(C)OC)OCO3 105428794 LZOPSNNPWYXREB-HFMPRLQTSA-N 460.479 3.507 0 40 JHAB biogenic,in-vitro C[C@H]1CN([C@H](CNC(=O)c2ccc(N3CCOC3=O)cc2)c2c(F)cccc2Cl)CCO1 109033771 AUGLPAIBQCVYRV-MGPUTAFESA-N 461.921 3.628 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 113935705 LJVHVJQMTUZFMB-UHFFFAOYSA-N 486.546 3.555 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(C)C 136568250 ONRJMDXYFUPNCX-JKSBSHDWSA-N 456.974 3.602 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223043097 ISRSMOBXEPBJRP-XMMPIXPASA-N 487.666 3.711 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223750514 CMYDRWFBIOCKKR-NRFANRHFSA-N 485.650 3.563 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224771940 NUHKTQASWDKWHS-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225173969 KTGFJYWHMTUTRT-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)C2)cc1 225182946 FTXIPFMZRQNBIY-QGZVFWFLSA-N 473.620 3.992 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225901486 WRISOCQLZPQMOC-OYRHEFFESA-N 497.713 3.608 0 40 JHAB CN(CCc1ccccc1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)cc2F)[C@@H]1O 257212423 CDILADPYNPEUHV-LGKPFJOYSA-N 462.537 3.913 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)c2cccc(Cn3ccnc3)c2)C[C@H](Cc2ccccn2)C1 257287661 PQZPQAOPBKNDMX-HSZRJFAPSA-N 459.594 3.516 0 40 JHAB CC(=O)N1CC[C@H](n2cc(C(=O)N3CCC(c4nc(C)cc(Oc5ccccc5)n4)CC3)cn2)C1 257291479 QHCKNRLMKAVDDQ-QFIPXVFZSA-N 474.565 3.587 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(Cl)c2)cc1 408584767 UVJIMGYQXWQNOI-UHFFFAOYSA-N 473.938 3.566 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1ccccc1 408614225 ZXHIFHFZZMARRT-UHFFFAOYSA-N 456.951 3.971 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccc(Cl)cc2)c(C)c1 408620084 JXFWMFLEZWKZNF-UHFFFAOYSA-N 489.041 3.859 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408649767 LMJPGGPAEJYKKA-QZTJIDSGSA-N 452.894 3.540 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1 408681787 ZGZPOWMDPWTCSB-WEVVVXLNSA-N 476.042 3.744 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)ccc1F 408682349 XPJWHBNBKIDKBH-UHFFFAOYSA-N 488.537 3.625 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2CC)cc1 409165860 AYPQGUUGRRUKKM-MRXNPFEDSA-N 485.585 3.814 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 409242007 ZUJXQOMVAIJNBW-LFVJCYFKSA-N 498.539 3.798 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cccc(Br)c2)cc1 409264520 KROJNQCNEWYGLG-UHFFFAOYSA-N 483.428 3.884 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 409273300 WZNXXYDDSQAIHS-UHFFFAOYSA-N 464.849 3.550 0 40 JHAB CCOC(=O)c1sc2ncn(CC(=O)Nc3cc(C)c(C)cc3Br)c(=O)c2c1C 409368669 GYQOPJAYKOHKPV-UHFFFAOYSA-N 478.368 3.961 0 40 JHAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)c1 409375136 GDAZLCVDMQRZJF-UHFFFAOYSA-N 468.531 3.528 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 409393406 WIAPWFXDZPHRNS-SNVBAGLBSA-N 466.865 3.682 0 40 JHAB COc1ccc2c(ccn2CCNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c1 604404294 BPDSHXHQCJTPJV-FQEVSTJZSA-N 492.528 3.670 0 40 JHAB biogenic C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)COc3ccccc3)CC2)C(=O)N1 643571647 NXCREFBNSMIWEV-OAQYLSRUSA-N 450.579 3.984 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 666018 VZKADBGZIUPYQQ-UHFFFAOYSA-N 481.593 3.586 0 40 JHAB CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OC)c1C 871477 GHAAQKOYEDBJJX-UHFFFAOYSA-N 464.540 3.603 0 40 JHAB Cc1cccc(-n2c(S[C@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCCC4)c1 1250030 JEIJEYFEQWXUBX-MRXNPFEDSA-N 469.632 3.974 0 40 JHAB O=C(Nc1ccc(NC(=O)Nc2cccc(C3=NCCN3)c2)cc1)Nc1cccc(C2=NCCN2)c1 1687830 RWTMAFSCWWTMJI-UHFFFAOYSA-N 482.548 3.674 0 40 JHAB COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)NC(C)C)cc3s2)cc(OC)c1OC 1917492 HXBIPQXDUQGJRN-RMKNXTFCSA-N 491.591 3.661 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl 2091618 BWXJNZJSDDDJCF-JLTOFOAXSA-N 465.289 3.809 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 2091957 PHFCNDYNTFKCFW-JLTOFOAXSA-N 465.289 3.809 0 40 JHAB biogenic Cc1ccc(NC(=O)CSc2nnc3n(C)c(=O)c4c5c(sc4n23)COC(C)(C)C5)c(C)c1 2211278 ISUOMINPTMUXKJ-UHFFFAOYSA-N 483.619 3.842 0 40 JHAB CCOC(=O)c1c(N)n(-c2ccc(I)cc2)c2nc3ccccc3nc12 2311341 WUAMLCLUDMMFGR-UHFFFAOYSA-N 458.259 3.937 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3c(C)noc3C)cc2)cc1 2662886 KIICAGZEYHUWQK-UHFFFAOYSA-N 474.535 3.637 0 40 JHAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(O)n1)Nc1ccc(F)cc1F 2693944 WQIRFLNDIQNULX-UHFFFAOYSA-N 471.894 3.677 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1 3168334 QUUAJCSSNNRYLO-UHFFFAOYSA-N 493.632 3.517 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)sc2c1CC[C@H](C)C2 3269904 VBKSTHUTWQLFCL-MQNRADLISA-N 483.590 3.845 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nc2ccccc2s1 3396184 GAQAVGHYGDOIJK-KTRBRXNASA-N 451.957 3.571 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ncc(C)s2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3414030 NYPJHBOZEVLYLV-CMDGGOBGSA-N 485.587 3.872 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1Cl 3434164 ZNCCUBLMNBGKAA-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccccc2Cl)cc1OC 3488277 OIGCVSZWXNBYQG-UHFFFAOYSA-N 458.854 3.998 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(C)c1 8767227 NQUNYIQPGFVNGI-OAQYLSRUSA-N 451.567 3.617 0 40 JHAB O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 8985837 VPFQKZRGYICZCD-UHFFFAOYSA-N 499.536 3.661 0 40 JHAB O=C(N[C@H]1CCOc2ccccc21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9083351 SYHXBENIDQXAHX-NRFANRHFSA-N 480.542 3.902 0 40 JHAB CN(C(=O)[C@@H](Sc1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9125991 CUMLCDOBDIWOJG-QFIPXVFZSA-N 472.570 3.664 0 40 JHAB COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]42)cc1OC 9187307 UITNRGVVMUITBU-CPIFZSQSSA-N 480.948 3.570 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)C2=O)cc1 9222106 YXKPFNCSQHHKLV-SANMLTNESA-N 465.550 3.806 0 40 JHAB C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 9265247 UEPAIQACTKIMIQ-QGZVFWFLSA-N 453.568 3.523 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1 9403641 IQYVCWBCXQIDCU-WAOWUJCRSA-N 488.606 3.618 0 40 JHAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9464134 LONBUIZXZKVJDG-UHFFFAOYSA-N 481.958 3.876 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1 9467083 VLBYSIFHQPKFPY-UHFFFAOYSA-N 485.591 3.707 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 9640247 FBACWAACFDZEPN-UHFFFAOYSA-N 469.485 3.703 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(C)cc2)c1 9907863 NQIVZKKXCAVFLX-UHFFFAOYSA-N 457.530 3.996 0 40 JHAB O=C(Nc1ccc(Br)cc1F)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10510997 JEQKGUUKBYQBAV-UHFFFAOYSA-N 487.255 3.900 0 40 JHAB Cn1c(=O)c2c(SCc3c(F)cccc3Cl)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758209 ZIYNXCRTOMZDJJ-UHFFFAOYSA-N 460.893 3.918 0 40 JHAB COC(=O)c1sccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(C)cc3)no2)c1=O 12414984 ZUJBGVCEVJBVLO-UHFFFAOYSA-N 478.530 3.977 0 40 JHAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1 12415764 YFTFUGLPZSYJOT-UHFFFAOYSA-N 490.965 3.607 0 40 JHAB O=C(Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NS(=O)(=O)Oc1cccc(F)c1 12428788 HFHIFJBFBJWQJU-UHFFFAOYSA-N 474.367 3.886 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2csc(NCc3ccccc3)n2)NC(=O)N[C@@H]1c1ccc(C)o1 12728379 RRKNHEOXSZBGAB-HXUWFJFHSA-N 496.545 3.685 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)c(C)n[nH]2)sc(C)c1-c1ccc(C)cc1 12733322 BVJCQSJIFGMOTA-UHFFFAOYSA-N 458.565 3.726 0 40 JHAB Cc1nc2ccc(C(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)cc2nc1C 12777589 UTWZLGPCVNAHAY-UHFFFAOYSA-N 453.549 3.994 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)OCc3nc4ccccc4s3)c2c1 12783018 GQGYGCGHCBVFOI-UHFFFAOYSA-N 471.560 3.525 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)COc2ccc3ccccc3c2)c(=O)[nH]c(=O)n1Cc1ccccc1 12820873 QFVCDFWZOSJYOX-UHFFFAOYSA-N 496.523 3.526 0 40 JHAB O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13097054 YMLBOTMKTVSIBB-UHFFFAOYSA-N 486.597 3.827 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)Cc2nc3ccccc3c(=O)[nH]2)sc2c1CC[C@H](C)C2 13100317 FLHCSIDSRSHTJJ-GJZGRUSLSA-N 482.606 3.745 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507702 TZMQBHZVNVASFX-JOCHJYFZSA-N 469.563 3.883 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 13591695 KNWXXYNKIWCVMG-APSVEGKFSA-N 476.536 3.644 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCC(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686263 DQRSGEJHZVDYNY-HXUWFJFHSA-N 466.003 3.909 0 40 JHAB COc1ccccc1-c1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN([C@@H]1CCS(=O)(=O)C1)C3 13690484 KTTYMJYMWYKXHN-CYBMUJFWSA-N 495.475 3.826 0 40 JHAB biogenic CCC[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135564 KFRKFDFNWHDMBO-INIZCTEOSA-N 453.402 3.945 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(CCOc2ccccc2)CC1 14169174 FLNLCRNVOWAVCP-UHFFFAOYSA-N 467.573 3.830 0 40 JHAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CC=C(c2ccccc2)CC1 14197343 ISGYBENDUWWHNK-UHFFFAOYSA-N 451.526 3.798 0 40 JHAB COc1cc(C[C@@H]2CC(CNCCc3c[nH]c4ccc(C)cc34)=NO2)c(OC)c2c1OCO2 15085828 RPPSDNGAZLERCV-LJQANCHMSA-N 451.523 3.742 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1 15514346 CNAPOVYGJUCDHG-UHFFFAOYSA-N 483.394 3.653 0 40 JHAB COc1cc(C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)cc(OC)c1OC 15781238 BIYSYEMQQQUDOE-NRFANRHFSA-N 477.510 3.698 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 16010210 BEAPPCWMYFRTLF-RJESQKRESA-N 471.944 3.816 0 40 JHAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16575627 SIURMLOERHXTGK-UHFFFAOYSA-N 484.315 3.903 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC[C@@H](c1ccccc1)N(C)C 16599131 NLLMXKWZEBBZQP-QHCPKHFHSA-N 457.530 3.524 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCc3ccc(F)cc3)c12 16993148 JAINKFHGDQMYED-GOSISDBHSA-N 498.605 3.939 0 40 JHAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3I)o2)c1 17228423 MTSYHMRWAANEMS-UHFFFAOYSA-N 497.314 3.993 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1 18217147 CYMCKQYQAXSQGN-RUZDIDTESA-N 497.705 3.984 0 40 JHAB COC(=O)[C@@H](N[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccccc1)c1ccc(OC)c(OC)c1 19808502 MTKGBTHVCIHGCI-DQEYMECFSA-N 464.562 3.789 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1 19818197 GXDITEKDSYOWRX-FCHUYYIVSA-N 451.523 3.912 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19940630 VZMVJQLPZIDJPY-AREMUKBSSA-N 499.619 3.940 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 20150696 IGDYNVPJCWRFIT-AZXNSQLWSA-N 456.564 3.699 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1 20245030 GDFRHMKHRAPBCL-UHFFFAOYSA-N 455.555 3.668 0 40 JHAB O=C(NCCCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 20455091 UPCFERRZTIBIQX-UHFFFAOYSA-N 452.979 3.770 0 40 JHAB COc1ccc(CC2=CN(C)CC3=C2OC(N)=C(C#N)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 20469837 GVOBWEAJHBUABD-VWLOTQADSA-N 475.545 3.855 0 40 JHAB O=C(CCC(=O)c1cccs1)NCCC(=O)OCc1nnc(-c2ccc(Br)s2)o1 21732069 MFQVSBFQQUOPAZ-UHFFFAOYSA-N 498.380 3.835 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4cc(C)cc(C)c4)ccc3C)cc(=O)n21 21797253 FQVMDOUCYPALDD-UHFFFAOYSA-N 475.549 3.823 0 40 JHAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 22529519 UANYOECNCVNBJB-FQEVSTJZSA-N 458.515 3.829 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1 22793521 XKEASBIZPKRVIN-UHFFFAOYSA-N 498.986 3.954 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1 23054691 CBCOWUBCOXHMJQ-UHFFFAOYSA-N 455.518 3.720 0 40 JHAB O=C(NCc1ccc(OCC(F)(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 23184897 CSSFLMFIEBDDSK-UHFFFAOYSA-N 462.877 3.652 0 40 JHAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1 23819625 SKRMQKLEKNBGEZ-ROUUACIJSA-N 458.584 3.789 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)Cc2nc(-c3cccs3)oc2C)c1 25169806 XUZRKXROXPGWBV-UHFFFAOYSA-N 476.624 3.989 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)cc1 30867415 RSWMEYYQKAPOHE-UHFFFAOYSA-N 490.585 3.944 0 40 JHAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1 31065594 IIQYPPUAIRTYBY-GFCCVEGCSA-N 452.290 3.790 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 31464326 LZNWPPDWYSMHOG-UHFFFAOYSA-N 482.606 3.967 0 40 JHAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 32674385 BSZVIHHTQZVEBD-PHKAUPNISA-N 485.644 3.672 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCSc4ccccc43)CC2)cc1 32675999 DWFJAOPFBAGCFI-UHFFFAOYSA-N 488.631 3.793 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1 36442645 QZHKZOKZJZCEMW-XMMPIXPASA-N 488.613 3.892 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCCOc2ccccc2)cn3C2CC2)CC1 51364270 ZPNYMHNCKQQAJJ-UHFFFAOYSA-N 479.552 3.853 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)cc2c1 57608010 RBCDIHJMVJWSSH-UHFFFAOYSA-N 481.560 3.559 0 40 JHAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cccnc5)c(=O)n42)c2ccccc2CC3)c1 59678160 ZAVBBFNVAQGNOW-ZDGAQAAHSA-N 451.551 3.722 0 40 JHAB Cc1nn(C)c(Cl)c1/C=C/C(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 60337596 CNLVCSPBFGXYJM-LKGOPFMKSA-N 456.896 3.604 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(C)c5)c(=O)n4ccn3n2)cc1 67290700 DIXVDHIGEXPREN-UHFFFAOYSA-N 470.533 3.937 0 40 JHAB O=C(COc1ccc2cc(-c3cc(F)cc(F)c3)c(=O)oc2c1)N[C@@H](CO)c1ccccc1 80357072 GSNUSTHOUIZZGV-QFIPXVFZSA-N 451.425 3.967 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1cccs1 103457663 HQHONMSTDOVYEZ-RYFAJOAYSA-N 450.560 3.551 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)c1 104135826 QVXXJVBSOVGTHV-GPJHCHHRSA-N 460.530 3.834 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 222679392 FSFADRGMRKZPMM-UHFFFAOYSA-N 484.574 3.817 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)ccc21 222920848 WUKNGKBLAHAQPU-UHFFFAOYSA-N 460.943 3.510 0 40 JHAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223027423 ZVIUQZLJUXYCFQ-DEOSSOPVSA-N 480.992 3.858 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSc1ccccc1 223902210 GWZIKQODMJPXHH-UHFFFAOYSA-N 462.637 3.711 0 40 JHAB Cc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 224196218 STSXBXWQNUKJPJ-UHFFFAOYSA-N 457.364 3.884 0 40 JHAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1COc1ccccc1OC 224245805 JKIHPNOYXQRPPF-UHFFFAOYSA-N 490.556 3.970 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 224733571 BCYGXCQBVJNHQL-UHFFFAOYSA-N 498.601 3.617 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 224973795 WSBUTWACHYLLOD-CYBMUJFWSA-N 479.049 3.886 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)Nc1ccccc1 224993901 BUYUBDOISDOJKR-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB CCc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225165101 WMXHHWHWKIEIEW-UHFFFAOYSA-N 474.623 3.560 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)cc1 226072178 UNIHAMGAEWEVBS-UHFFFAOYSA-N 463.397 3.748 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)c3)CC2=O)c1 226402857 BVACNIVVTQYJHI-NTTOXBOUSA-N 482.536 3.511 0 40 JHAB Cc1ncnc(C)c1C(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)[C@H](C)C2)CC1 252495209 ONOHCPCNQRWZLD-CQSZACIVSA-N 496.965 3.976 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccc(F)cc3)CC2)CC1 257321228 WARXEQIYKDEFGZ-UHFFFAOYSA-N 488.003 3.945 0 40 JHAB CO[C@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCc3nccn3C)cc2)C1 257325841 WUQLQHPAMIKZAA-VWLOTQADSA-N 471.985 3.949 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1 408555715 FSZZCQJCRBAPFW-LJQANCHMSA-N 454.548 3.896 0 40 JHAB CC1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1 408598298 YVVKZSXKPSHKGI-FQEVSTJZSA-N 465.413 3.597 0 40 JHAB CCc1nc(S/C(=C\c2cc(Br)c(O)c(I)c2)C(=O)O)n[nH]1 408633206 XBUFKHHTUJSXTP-UITAMQMPSA-N 496.124 3.658 0 40 JHAB COc1cccc(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 408640273 IHSSZQKHEFKGHE-DORSAVSOSA-N 488.540 3.664 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC 408703938 WMPWRAWJFPDXSM-UHFFFAOYSA-N 460.552 3.545 0 40 JHAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1 408927027 XLUWQGWFFGILMP-NCELDCMTSA-N 478.570 3.895 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC)cc2OCC)C1=O 409055459 IQSVCWLHXVUUIM-OVCLIPMQSA-N 458.330 3.846 0 40 JHAB CCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 409058810 LIEGYRVLFMRYRZ-UHFFFAOYSA-N 459.793 3.820 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)cc1 409093346 YUSVFMHTQFZPNG-ZMIGGIFCSA-N 497.576 3.588 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 409142583 AJOQZNLXOJMZOP-UHFFFAOYSA-N 472.394 3.784 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1O 409169922 RTJDCMBVCTZXLB-CXUHLZMHSA-N 463.309 3.838 0 40 JHAB Cc1cc(N(CC(=O)Nc2ccccc2Br)S(C)(=O)=O)ccc1Br 409380802 IJJJMFQRLZJXJY-UHFFFAOYSA-N 476.190 3.925 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccs1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1339368 RFHKVYIHGPBPPN-DEOSSOPVSA-N 486.557 3.567 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1 2092115 MAXJDDNQLDCTFP-DPZBCOQUSA-N 451.526 3.586 0 40 JHAB biogenic COc1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nc3C2)cc1OC 2156838 SGJDJXOKIVFFAH-OAHLLOKOSA-N 493.516 3.685 0 40 JHAB biogenic CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n(CC)c2ccccc2c1=O 2250412 OVONQTKQLUMMMM-UHFFFAOYSA-N 460.534 3.944 0 40 JHAB Cc1ccc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)cc(=O)n2c1 3345647 ROCOJAMDJJEAGZ-UHFFFAOYSA-N 497.602 3.520 0 40 JHAB CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1 6181194 WQFRXABZIABQQR-UHFFFAOYSA-N 477.384 3.998 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)cc1 6599878 ZFWKTEVEFWKZTL-UHFFFAOYSA-N 470.551 3.508 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(C)C)cc1 8440959 SKAYSBYBTIDSTM-VWLOTQADSA-N 489.572 3.766 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(CC(F)(F)F)[C@H](C)C3CC3)nnc2N2CCOCC2)cc1 8728117 VPNMCTIRQIQSOR-MRXNPFEDSA-N 483.560 3.694 0 40 JHAB O=C(CSc1nc2ccccc2o1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 8896989 WEADEOJXZXIBOY-UHFFFAOYSA-N 451.957 3.997 0 40 JHAB Cc1cc(C)c2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8915269 RQCROSWMBNGQHP-SFHVURJKSA-N 459.951 3.893 0 40 JHAB CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl)C1CCCCC1 8965607 OQNUFRFHIZWHEU-UHFFFAOYSA-N 459.008 3.709 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1 9031211 AGARDTJBFWJWSE-UHFFFAOYSA-N 475.933 3.722 0 40 JHAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1n[nH]c2c1CCC2 9187628 ATTNRSQKIRLQKC-UHFFFAOYSA-N 491.421 3.639 0 40 JHAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9263272 PZSIGXPEWNUTPM-HXUWFJFHSA-N 462.579 3.954 0 40 JHAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCC(C)CC3)n1-c1sc3c(c1-2)[C@@H](C)CCC3 9307437 CCPJKFJWOBAZRW-ZDUSSCGKSA-N 469.640 3.989 0 40 JHAB CCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 9372959 XPMBZNMDQBTPIL-SAPNQHFASA-N 470.591 3.861 0 40 JHAB CNC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c1 9414944 DLSQRJBPTFTBEZ-UHFFFAOYSA-N 471.970 3.936 0 40 JHAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9446670 XKXSSKMZOKVAHE-HXUWFJFHSA-N 462.575 3.556 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CC(c1ccccc1)c1ccccc1)n2CC 9465640 PSUZSOWXVMMSLB-UHFFFAOYSA-N 474.561 3.972 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9477575 BMOCEZQHZFQOPZ-UHFFFAOYSA-N 462.015 3.650 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1c(Cl)cccc1C(F)(F)F 9590728 SOCFBSYWNZSEKZ-UHFFFAOYSA-N 490.887 3.939 0 40 JHAB Cc1c(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)[nH]c2c1C(=O)CC(C)(C)C2 9607211 OJUMORGSBVAFQQ-UHFFFAOYSA-N 493.995 3.640 0 40 JHAB CCc1ccc(-n2nnc(-c3nsc(NC(=O)c4cc(OC)cc(OC)c4)n3)c2C)cc1 9638523 NGWGCHTVNJZORJ-UHFFFAOYSA-N 450.524 3.926 0 40 JHAB C[C@H]1Cc2cc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)ccc2N1S(C)(=O)=O 9642184 PHIDPSOOOMFHGO-INIZCTEOSA-N 465.579 3.634 0 40 JHAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 9766353 BKBYWCYJNPWRJV-QGZVFWFLSA-N 474.579 3.832 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9799534 PNENPJAZQRWVAT-UHFFFAOYSA-N 474.586 3.682 0 40 JHAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2ccc(C(C)(C)C)cc2)CC1 9907985 BQPLWMNPEDRRTE-UHFFFAOYSA-N 453.583 3.930 0 40 JHAB CCCCOc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1OC 9925747 GBOOOHFMCSJKSZ-VWLOTQADSA-N 496.589 3.576 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1 9956506 LKYBXMVQSGHNQQ-UHFFFAOYSA-N 499.633 3.797 0 40 JHAB CCOc1ccccc1CCCNC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 10110961 NDBWWDQGFJMUMK-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 10273687 KVNRISNKSTUSCR-XMMPIXPASA-N 466.946 3.810 0 40 JHAB COc1cccc(-c2noc(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)n2)c1 11061278 BLDNOVNXPKOEIU-UHFFFAOYSA-N 466.519 3.908 0 40 JHAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1=O 11858259 IBYUPBNWLKFYHM-INIZCTEOSA-N 472.544 3.592 0 40 JHAB NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 12473589 GSYSVNJEHRLLHP-FQEVSTJZSA-N 499.543 3.549 0 40 JHAB C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(C(=O)N2CCOCC2)CC1 12736744 JOJHRNQOOQHBEJ-IBGZPJMESA-N 468.001 3.869 0 40 JHAB Cc1ccccc1-n1c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc2sc3c(c2c1=O)CCCC3 12790833 WAFVWLOKLFXTEB-GOSISDBHSA-N 470.620 3.946 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2 12804888 UWBXNBRAOMLYFV-UHFFFAOYSA-N 478.876 3.779 0 40 JHAB CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)c1ccccc1C(=O)NCc1ccco1 12810071 RRHFGCGXKYUBRF-UHFFFAOYSA-N 479.537 3.899 0 40 JHAB Cc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)CC1 13041765 BLJRVLXDWRNXCJ-WOJBJXKFSA-N 455.624 3.624 0 40 JHAB CCN(CC)C(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@@H]1c1ccc(OC)c(O)c1 13041979 DAUYBJHPKCYYID-JOCHJYFZSA-N 455.580 3.988 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13101195 ZVRSYJWMHXIYQA-JOCHJYFZSA-N 487.528 3.954 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685023 FDANNYIFKONZMX-UHFFFAOYSA-N 478.014 3.765 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c1CCCC2 14016597 CDSLKTPVTWCFEZ-OAHLLOKOSA-N 494.610 3.982 0 40 JHAB O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br 14129619 NRXACNFWIFWQAX-QGZVFWFLSA-N 479.396 3.647 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21 14198249 ZCXOSWSGAPBXAW-QAPCUYQASA-N 481.553 3.729 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 14202169 LEGLDZYEFZEHMM-UHFFFAOYSA-N 470.529 3.798 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 14230565 DJLVFWJHPDPYCB-HSZRJFAPSA-N 497.551 3.617 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 14357070 OQVUXYOWZLTKRI-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 16638982 OBCUQBGFOSGETL-UHFFFAOYSA-N 482.986 3.955 0 40 JHAB Cc1cc(NC(=O)/C=C\c2ccc3c(c2)OCO3)n(-c2nc(O)c3cnn(-c4ccc(F)cc4)c3n2)n1 17011736 XAYBRISMKZZXGF-OQFOIZHKSA-N 499.462 3.535 0 40 JHAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1 18026773 FYPOVUPDOFOPQY-UHFFFAOYSA-N 488.562 3.786 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cn2cncn2)cc1 22226555 OMGKJZNCBDPQNI-UHFFFAOYSA-N 496.637 3.600 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 22273985 RZJDCMQUSDLXFA-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB C[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1 22564087 HVRFIVGGNFHXNJ-QGZVFWFLSA-N 453.516 3.853 0 40 JHAB O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1)NCc1ccccc1 22600339 OUQWCYYMOUZAIK-UHFFFAOYSA-N 466.585 3.764 0 40 JHAB O=C(CN1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1)Nc1ccccc1C(F)(F)F 22915519 CVQNKYXJYPWBKQ-UHFFFAOYSA-N 463.435 3.651 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCc4ccccc4C3)C2=O)cc1 23381329 KYCGOESDDLUNIC-UHFFFAOYSA-N 457.530 3.515 0 40 JHAB COC(=O)c1ccc(OC[C@@H](O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 23956308 ABROOOZQBGVEKG-CUNXSJBXSA-N 477.557 3.878 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@H](c2ccccc2)c2nccn2C)nn1-c1ccccc1C(F)(F)F 24508659 IVGBULZWAYIYKI-HXUWFJFHSA-N 467.451 3.813 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC 24613610 FDFPUHLMKLQGPX-UHFFFAOYSA-N 470.950 3.677 0 40 JHAB O=C(COc1ccc(Br)cc1Cl)NCc1ccc(CN2CCOCC2)cc1 25106724 LKDXFDIAWNMECP-UHFFFAOYSA-N 453.764 3.630 0 40 JHAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(OC)cc4)C3=O)sc2C)cc1 29168812 OJQAGMWKTFTMAV-DEOSSOPVSA-N 480.546 3.541 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccnn1Cc1cccc(Cl)c1 29766748 YKMCEUHQKWMOEP-UHFFFAOYSA-N 452.923 3.885 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nc(CN2CCC[C@H](C)C2)cs1 29838478 BKBQTVMLUJOFKG-NSHDSACASA-N 467.521 3.630 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCCc2ccccc21 30863322 BDWWZRNVRSUOIW-UHFFFAOYSA-N 477.424 3.970 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 31464429 ILACYJGQSKLLEL-UHFFFAOYSA-N 471.623 3.907 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@@H](C)C(=O)O 32109730 HELGEYLCYXGLIO-AXLKIAQESA-N 465.289 3.947 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)ccc1=O)Nc1ccc2c(c1)OCCO2 33293199 FSMWMTPMPGYQFE-UHFFFAOYSA-N 464.865 3.629 0 40 JHAB Cc1cc(C)n(-c2ccc(NC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)cc2F)n1 40150710 QMCAZNCVWSIUSN-SHACYNPGSA-N 455.534 3.704 0 40 JHAB COc1c(Cl)cc(C(=O)N2CCC[C@H]2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl 40156347 ZIFXQGGZGVRAHQ-KRWDZBQOSA-N 486.396 3.686 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)c(Cl)c2)cc1 51316580 KPZJCASSHDSMPC-UHFFFAOYSA-N 485.953 3.900 0 40 JHAB CC(C)c1ccc(-n2ncc3c(=O)n(CC(=O)NCc4ccc(F)cc4Cl)cnc32)cc1 57486539 GIUHRNJNFKFNKL-UHFFFAOYSA-N 453.905 3.815 0 40 JHAB Cc1cc(=O)oc2cc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCCC3)ccc12 57681176 OXRDOASHFWIBOT-UHFFFAOYSA-N 469.563 3.594 0 40 JHAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c12 58982643 VPHOZTQXGQJHCR-XMMPIXPASA-N 459.437 3.644 0 40 JHAB CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccc(F)cc3)nc12 64587836 OWZKWKAAHOVHQR-UHFFFAOYSA-N 491.567 3.717 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)S/C(=C/c4cccs4)C3=O)c2C(N)=O)C1 65513744 NAKWBHYHVVDLPL-CEITULEQSA-N 461.590 3.708 0 40 JHAB Cc1ccc(Cc2cnc(NC(=O)NCCS(=O)(=O)N3CCc4ccccc43)s2)cc1 72280722 KLNURTFNEDJQHM-UHFFFAOYSA-N 456.593 3.556 0 40 JHAB COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C12CCCC2 85879051 ODHLAEZTVHTILR-TUACAJSNSA-N 453.627 3.566 0 40 JHAB biogenic COc1ccc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccc(OC)cc2OC)cc1 102899783 GXYCEFGTXHQJOY-NVQXNPDNSA-N 458.470 3.793 0 40 JHAB COC(=O)c1sc2ncn3nc(C45C[C@@H]6C[C@@H](C4)CC(n4cnc(Cl)n4)(C6)C5)nc3c2c1C 103153392 PCXJPZJRJVHCSE-CVXASFDDSA-N 483.985 3.926 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223060976 ORRFSDXEKVFELV-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1C[C@@H]1CCCO1 223328795 QCVWROIBRBTJPB-RTFZILSDSA-N 462.575 3.810 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cccc(C)c3)cc2)cc1 223920813 XXQFNMINDYFMIM-UHFFFAOYSA-N 454.548 3.638 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224185417 JVPHYKCMOCRZEB-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1 224194159 ATHQWNIDGGUNIT-UHFFFAOYSA-N 485.581 3.756 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 224372445 OLLZNOAKRRNLON-UHFFFAOYSA-N 469.441 3.998 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c(C)c1 224493830 ANDUDOQCOBLHFT-RUZDIDTESA-N 480.586 3.763 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225173925 KTGFJYWHMTUTRT-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB COc1cc(CNC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)ccc1OC(C)C 225211208 OOXNKGORRXAIPI-UHFFFAOYSA-N 462.612 3.962 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225419589 JTZQTCBWRNOIEY-JOCHJYFZSA-N 454.567 3.733 0 40 JHAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3Cl)n2)CC1 225937037 AFJIAPUSLLKKAY-UHFFFAOYSA-N 461.035 3.690 0 40 JHAB COc1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225994816 JOHRZXJENVDXTH-UHFFFAOYSA-N 462.019 3.774 0 40 JHAB Cc1nn(C)cc1NC(=O)CN1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12 257219396 DGQFEAJQMQOCNP-JTAQYXEDSA-N 477.531 3.950 0 40 JHAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257245937 IRTOLKAMICWVPW-HXUWFJFHSA-N 463.553 3.529 0 40 JHAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C2)c2cnccc2n1 257313018 UQQDBYFIISJOEI-XMMPIXPASA-N 498.509 3.937 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 261005615 SMGYJEBTOSWNTJ-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB COc1ccc(OC)c(CNC(=O)c2nc(-c3ccnn3-c3ccccc3)n3ccncc23)c1 306137439 QWGNENCJCPJNJG-UHFFFAOYSA-N 454.490 3.529 0 40 JHAB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC(=O)/C=C/c3ccccc3)cc21 408527200 FJZXVTJMTBXFMX-BUHFOSPRSA-N 467.573 3.856 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccccc1 408618481 KNNHDJDIKRPFIV-UHFFFAOYSA-N 485.949 3.529 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)c(C)c1 408664186 NXFZXQCPLVITBO-MMEPBXMFSA-N 484.552 3.882 0 40 JHAB COc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccc(C)cc1 408926079 ODMULLRQKQLCRI-UHFFFAOYSA-N 474.604 3.842 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 409013496 AFLQQYIHXWPOID-XPCGLTFESA-N 494.588 3.972 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2CC)cc1 409165966 BTEMGTZIMJIZFI-GOSISDBHSA-N 481.622 3.983 0 40 JHAB COC(=O)C[C@@H](c1ccc(C(=O)O)cc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414439 VTQAOGRCZSLVAH-NRFANRHFSA-N 474.513 3.980 0 40 JHAB CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)N(S(=O)(=O)c2cccc(F)c2)CC[C@@]1(C)O 604383117 LMGXCQJNXKWJOM-JAXLGGSGSA-N 468.616 3.695 0 40 JHAB biogenic,in-vitro CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1 1505840547 QJBJJTYVAPOIBA-HSZRJFAPSA-N 473.614 3.625 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C1CCCCC1)OCCO3 1373772 AQVRAWBUPDSAJX-UHFFFAOYSA-N 464.570 3.736 0 40 JHAB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 2204304 QNJHPTGOXVWWLB-UHFFFAOYSA-N 499.643 3.606 0 40 JHAB COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O 2283109 PHJJXXSKPAHAGV-LJLZWOEMSA-N 489.366 3.844 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1 2643158 NWYFBQRHHGNROA-HXUWFJFHSA-N 492.597 3.732 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3cc(F)ccc32)cc1 2693227 XCNHXYYKPREEQE-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB CCOC(=O)c1c(NC(=S)Nn2c(SC)nnc(C(C)(C)C)c2=O)sc2c1CCCC2 3251657 WULZNTHXBBSGOM-UHFFFAOYSA-N 481.669 3.715 0 40 JHAB CC[C@H](C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3410456 GICPNDGOXKMVCC-AWEZNQCLSA-N 468.535 3.579 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c2c2cc(C)ccc2n3C)cc1 8591862 TYMKTSQILGDCJK-UHFFFAOYSA-N 480.568 3.636 0 40 JHAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 8726083 IDTFVMBIMZANJG-AEFFLSMTSA-N 490.676 3.902 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3cc(C)cc(C)c3)CC2)cc1 9190653 BSPSDCQTRFHJCY-DEOSSOPVSA-N 483.634 3.642 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 9255167 JXTXULLUZPLANG-QFIPXVFZSA-N 494.617 3.616 0 40 JHAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)Nc1cccc(Br)c1 9285083 UYNLERRYKFKBNU-UHFFFAOYSA-N 456.218 4.000 0 40 JHAB CC(C)Cn1c(=O)c(CCC(=O)N2CCN(c3ccccc3O)CC2)nc2cc(Cl)ccc21 9410952 TZEZPHWAUFBITI-UHFFFAOYSA-N 468.985 3.693 0 40 JHAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)C[S@@](=O)C3)cc1OCC 9413315 JPOPLJMIOCSBJZ-JGCGQSQUSA-N 455.536 3.693 0 40 JHAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 9467986 SQYSPRCYUCORNL-MRXNPFEDSA-N 497.525 3.695 0 40 JHAB COc1ccccc1N1CCN(C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)CC1 9469700 OUNZSTWPEVSJIO-UHFFFAOYSA-N 480.615 3.852 0 40 JHAB CNS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 9515232 INYBYTXOAQKGHC-UHFFFAOYSA-N 452.561 3.820 0 40 JHAB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 9633225 SKXVHPRHFFYCOL-UHFFFAOYSA-N 484.599 3.962 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2C)c(C)c1 9668831 NCNDOSSUDLEUFT-UHFFFAOYSA-N 478.574 3.855 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1CCc1ccccc1 9782041 AYGOYVWFAWWSCQ-NDEPHWFRSA-N 487.556 3.769 0 40 JHAB Cc1ccc(C)c(N2N=C(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CCC2=O)c1 9955580 JCTKFQYIVDGNJL-UHFFFAOYSA-N 468.579 3.600 0 40 JHAB CCc1cccc(C)c1NC(=O)CSC(Nc1ccc(OC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973806 SFZATTTUMPQETH-UHFFFAOYSA-N 496.589 3.612 0 40 JHAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1C 10130449 HUMLERLODIJUHJ-FCHUYYIVSA-N 461.470 3.778 0 40 JHAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc(Nc2cccc(C)c2)s1 10136573 MRJHBJGMQYLMPX-GOSISDBHSA-N 454.577 3.809 0 40 JHAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)ccc21 10503830 KJTYBJLFJJJSDW-QGZVFWFLSA-N 471.538 3.960 0 40 JHAB C[C@H](OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 11443887 UCMNXSMCCHNTRC-VIFPVBQESA-N 456.904 3.525 0 40 JHAB COc1ccc(C(=O)NC[C@@H](Cc2ccccc2)N(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 12731253 QZPSGVWRCWFSKX-HSZRJFAPSA-N 481.618 3.707 0 40 JHAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12738553 WBXZPBUSFMXAJH-UHFFFAOYSA-N 477.945 3.600 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)n2)cc1 12774033 IAFGTYNKXQDNIS-IYBDPMFKSA-N 487.603 3.869 0 40 JHAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1Sc1ccccc1 12783097 CKTICFWMIYBQCW-UHFFFAOYSA-N 483.615 3.909 0 40 JHAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 12883085 DEJFVOQEIDEEMC-CYBMUJFWSA-N 462.373 3.868 0 40 JHAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(SCc2csc(C)n2)cc1 13008443 SRECYNOFOHNJGI-UHFFFAOYSA-N 461.634 3.723 0 40 JHAB Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13010285 QSIJSRRHFKQOAN-UHFFFAOYSA-N 479.562 3.782 0 40 JHAB CCCc1ccc(NC(=O)CSc2nc3cc(C(=O)O)ccc3c(=O)n2C[C@H]2CCCO2)cc1 13053663 LGFQPOFXKGHQND-LJQANCHMSA-N 481.574 3.957 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 13121325 VZUPOCVLPHOKCD-OAHLLOKOSA-N 466.592 3.779 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13506791 NKSCASHNRSSOTP-RUZDIDTESA-N 475.545 3.851 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCSCc1ccccc1F)S(C)(=O)=O 13647957 ZGBBAKSWJVIMSK-AWEZNQCLSA-N 475.007 3.692 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)n2CC)s1 13956027 WZGZPBKEJKXXGP-UHFFFAOYSA-N 458.613 3.901 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)CSc2ncnc3cc(-c4ccc(F)cc4)sc23)c1 14128919 VMIBRUGOCYKSPS-UHFFFAOYSA-N 474.564 3.876 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 14241449 ODOGJOZRWLHOSN-UHFFFAOYSA-N 490.988 3.724 0 40 JHAB COc1ccc(-c2cc(CNCC3=NO[C@@H](Cc4cc(OC)c5c(c4OC)OCO5)C3)on2)cc1 15081371 JRGLEKCRPGQTFC-IBGZPJMESA-N 481.505 3.573 0 40 JHAB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CCCCC1 15387600 JQGMJGAWFXBKBN-UHFFFAOYSA-N 476.470 3.775 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@@H](CN1CCOCC1)c1ccccc1 15496799 CPAWXMWGKBIMJP-VWLOTQADSA-N 457.578 3.622 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 16009600 WHNFAJLKJUWXOF-FSBGXSNOSA-N 486.753 3.534 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(OC)cc1Cl 16194779 FXWZGVNQMSGEHB-UHFFFAOYSA-N 482.986 3.986 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cn1)c1cccc(Br)c1 16386162 YGUHPTQLRYTZQC-UHFFFAOYSA-N 462.110 3.576 0 40 JHAB O=C(O)[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3 16428140 HWUKWHLMHXNHCG-LGHASZRESA-N 486.975 3.598 0 40 JHAB COc1ccccc1-c1nc2n(n1)[C@@H](c1ccc(O)cc1)C(C(=O)Nc1cccnc1)=C(C)N2 17243703 YAPJJDMXPHLEHR-QFIPXVFZSA-N 454.490 3.982 0 40 JHAB COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18145371 DTPFVUPVGPACTP-VXNXHJTFSA-N 478.476 3.903 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 19932466 SXSHTWJGUXQLPX-GOSISDBHSA-N 457.596 3.783 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 20007151 OVVAYDXMZPFCCD-NRFANRHFSA-N 484.574 3.549 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008304 YLLOXVHNLCNTKZ-GAJHUEQPSA-N 456.539 3.601 0 40 JHAB O=C(N[C@H](c1ccccc1)c1cccs1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 20018903 LKJIOVDGUMLFEI-JOCHJYFZSA-N 465.600 3.815 0 40 JHAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3ccc(C)cc3)cc(=O)n21 21797325 AFHPTOSMHPPHGH-UHFFFAOYSA-N 463.563 3.919 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)NCc2cccs2)c1 21962612 KPFBPCHKTVLPBP-UHFFFAOYSA-N 469.632 3.752 0 40 JHAB Cc1ccc(CNC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233426 CAOZSQGZIVXQRZ-UHFFFAOYSA-N 456.539 3.796 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 22431036 AIBVYSLMEMMCGB-UHFFFAOYSA-N 468.575 3.914 0 40 JHAB COc1ccc(Cn2nnnc2CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22929462 SQFJUMNPPWUVLM-UHFFFAOYSA-N 454.578 3.637 0 40 JHAB CCCCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2c1=O 23079040 AKOAVPKGTLEANJ-MRXNPFEDSA-N 464.522 3.729 0 40 JHAB O=C1CCCCCN1Cc1nn(CN2CCC[C@H](C(F)(F)F)C2)c(=S)n1-c1cccnc1 23841841 HDHLKTQTICKBRG-INIZCTEOSA-N 468.549 3.933 0 40 JHAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)N1CCN(Cc2ccccc2)CC1 25392614 VPPJHICCWCAOQW-QGZVFWFLSA-N 482.675 3.699 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCCCC1 26116134 ISHXAJWWZHLUKJ-UHFFFAOYSA-N 473.664 3.541 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)[C@H]1c1ccc(OC)cc1 32747375 WLMVUBAJBRMZEI-GBXCKJPGSA-N 483.952 3.790 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)cc1OC 32808835 IXJHHUQEDDAGOT-UHFFFAOYSA-N 478.574 3.877 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cc(Cl)ccc1N1CCCCC1 33000226 QDONUYCUPXRHBF-DEOSSOPVSA-N 452.942 3.662 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1 33326427 ZHHWZVXEYLJBAN-IBGZPJMESA-N 451.591 3.559 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)c1 33474564 UIDMJTCGBMKSPC-UHFFFAOYSA-N 497.592 3.971 0 40 JHAB CCCn1c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c2cc(OC)ccc21 40017205 SBTUWUGDKWFJBT-UHFFFAOYSA-N 473.570 3.654 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)n1 40282813 JENUGYMUGNCUMG-FCHUYYIVSA-N 479.558 3.807 0 40 JHAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2N)c(OC)c1 49004418 AKIIZQBFJLYKMO-UHFFFAOYSA-N 492.536 3.929 0 40 JHAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 56896463 MUFNVDXLQGAPOQ-HSZRJFAPSA-N 474.989 3.716 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)NCc1ccc(Cl)cc1 57472964 WQHNHZIKOWXSEU-UHFFFAOYSA-N 468.340 3.835 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H](CNC(=O)Nc2cccc(F)c2)C1 58282177 LNFYPMSOQVPGCU-HYBUGGRVSA-N 468.573 3.569 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986153 WLINOSNKAHRJQT-QHCPKHFHSA-N 486.977 3.930 0 40 JHAB Cc1c(NC(=O)Cn2ncc(=O)c3ccccc32)cccc1C(=O)N1CCc2sccc2C1 70019357 LTQUIIOCJCYNMO-UHFFFAOYSA-N 458.543 3.604 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 147312580 BUXSVRAGQMNWCQ-UHFFFAOYSA-N 465.575 3.638 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)cc1 166037406 MVCXOFBLVWKXIE-JOCHJYFZSA-N 471.557 3.724 0 40 JHAB CC(C)(C)c1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(C(C)(C)C)c1O 214295138 CKBHBYZJUNJVQY-QGOAFFKASA-N 460.596 3.882 0 40 JHAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 222930319 PAXJADDDIAPESK-IBGZPJMESA-N 450.510 3.947 0 40 JHAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)cc1 223220045 DKKZALDAJBAFRY-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)sc2c1CCCC2 223435725 BAIKUZKQLAGBOF-UHFFFAOYSA-N 462.593 3.904 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223577241 UOBHQYSGDVIXQM-XMMPIXPASA-N 487.666 3.793 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223675665 GMKSFPYHOQCSKC-YADHBBJMSA-N 465.531 3.664 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 223678133 LGBIFIQLEBPRHF-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 223900369 ZUUJWZRLRBYMTC-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB Cc1cc(C)c2c(c1)N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1-2 224558904 ADKSQQVOMYWVEX-UHFFFAOYSA-N 450.560 3.812 0 40 JHAB CC[C@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc(OC)c(OC)c1 224843499 WGVWRVNBXHMKGS-SFHVURJKSA-N 452.548 3.657 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(C)cc2I)sc2c1CCN(C)C2 225027617 FTQXXEAPTJUDNF-UHFFFAOYSA-N 470.332 3.688 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225081770 MPARDRIDEYTXDX-VQTJNVASSA-N 463.578 3.703 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccccc2C)cc1OC 225133406 ZEEVHRDAVLQCPC-SILNSSARSA-N 450.491 3.571 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225142748 NQJMKDBZQDLDGJ-XMMPIXPASA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225160750 WNKKSRHXRQTYOL-IBGZPJMESA-N 494.057 3.603 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1F 225287261 ZWKLXSJHWOXFFM-UHFFFAOYSA-N 470.548 3.513 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 225373930 FLPLYGDQFBSVGJ-RBUKOAKNSA-N 456.583 3.977 0 40 JHAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1 225933958 FGUHTPAYCIUXNI-UHFFFAOYSA-N 461.035 3.690 0 40 JHAB COc1ccc(C2(C(=O)N3C[C@@H](c4ccccc4OC)[C@@]4(CCCCC(=O)N4)C3)CCOCC2)cc1 257224520 FCDXMGVBEAVZBQ-PWUYWRBVSA-N 492.616 3.807 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4ccccc4OCC(=O)O)CC[C@@H]3O[C@H]21 257275988 NRWPDINYQPCWEQ-VUYBDXIFSA-N 481.545 3.938 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260797415 PMGGXRZBTDQRSE-OAQYLSRUSA-N 499.677 3.800 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)CCc2ccccc2)CC1 408584777 UZBDDLCFJNQHBZ-KRWDZBQOSA-N 465.015 3.887 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 408650757 BONVZAWUYMOWIZ-OFAXGOBFSA-N 460.530 3.887 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc(C)c1Br 408652614 GFUDVDRBPSINPT-HNNXBMFYSA-N 451.361 3.729 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408658312 QTPMZBZDKCQJEW-QGZVFWFLSA-N 472.925 3.748 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)s1 408682451 GKUBTASREALUSI-UHFFFAOYSA-N 475.752 3.553 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OCC(C)C)c2=O)=N1 409038381 OPPBMDDKIAOYQP-NLZIUFDSSA-N 476.598 3.833 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(N)=O 409210254 JMLOVYGQYHJMOR-ZDLGFXPLSA-N 491.363 3.948 0 40 JHAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCCN4CCCCC4)c3)CC[C@@H]2O)c1 585281409 JAYFRZBTPURFHZ-NSOVKSMOSA-N 468.638 3.627 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCCN1CCCC1=O 585282126 YAVDPUBRDCFHKW-UHFFFAOYSA-N 482.621 3.801 0 40 JHAB CCN1CCCCCCN(C(=O)c2cn(C)nn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584717 VQFOWEQXIZFXJP-FQEVSTJZSA-N 455.603 3.787 0 40 JHAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(Cl)cc4)c(=S)[nH]c1=O)N(C)CC3)OCO2 2152566 YCCMLVYKIKKETK-KRWDZBQOSA-N 473.938 3.569 0 40 JHAB biogenic COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 2628305 ZCMHUUGNVWEOKO-UHFFFAOYSA-N 499.614 3.812 0 40 JHAB Cc1cc(I)ccc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1 3275439 WEQZYUWVCSKABC-UHFFFAOYSA-N 463.227 3.502 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1 3279099 OPDKJRWDGMVIJV-IBGZPJMESA-N 467.499 3.914 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1 3431459 ZWFBMJWZYWWWJJ-HNNXBMFYSA-N 485.949 3.670 0 40 JHAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(CNC(C)=O)o3)nc2s1 3444667 NIAAZEJYFYRVNX-UHFFFAOYSA-N 471.560 3.866 0 40 JHAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3447770 OPUAJSPNTKFFHI-UHFFFAOYSA-N 477.539 3.547 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1OC 3505897 HTOLDGIZTFUDKA-UHFFFAOYSA-N 450.520 3.953 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCCN(C)C)cc2c1 6196685 XKCQPDRYYWFROI-UHFFFAOYSA-N 482.650 3.764 0 40 JHAB CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 8588091 DLKNJGBIQJIXMK-UHFFFAOYSA-N 452.945 3.668 0 40 JHAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)Nc1ccc(F)c(F)c1F 8721244 BYMDAQOLHGCUKC-GFCCVEGCSA-N 459.515 3.793 0 40 JHAB C[C@H](C(=O)N1CCc2ccccc21)n1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 8826108 NPSWVDFGMZUNOQ-LJQANCHMSA-N 483.572 3.673 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)NC2CC2)C(C)C)cc1 8879203 FMTUINWNBQPYBO-DQEYMECFSA-N 481.593 3.673 0 40 JHAB biogenic O=C(OCC(=O)c1ccc(Cl)s1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9130852 WUTJJYPRQSRLCL-UHFFFAOYSA-N 452.941 3.922 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)nc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)c(OC)c1 9191883 HHOFWWRPNKWGLL-UHFFFAOYSA-N 494.573 3.822 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 9284543 KITRFPPITWQSON-FVJLSDCUSA-N 486.540 3.950 0 40 JHAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9313610 LGYUJRPLFDZWSS-OAQYLSRUSA-N 460.559 3.995 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O 9315408 RODILGTZMUKMKU-DMZKTXOQSA-N 454.577 3.661 0 40 JHAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 9366365 XDASTRKSBLMMLW-UHFFFAOYSA-N 475.524 3.549 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 9378924 ZCSRGLFZLFTNJT-UHFFFAOYSA-N 458.547 3.868 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1C 9493668 JQPGPOOEUGPSSI-INIZCTEOSA-N 472.513 3.614 0 40 JHAB O=C(Nc1nccc(-c2ccccc2)n1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9536674 XJPFHUWZTJHBRT-UHFFFAOYSA-N 456.955 3.836 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc(-c2ccccc2)n[nH]1 9541181 JUQQNFMZGLNRPO-UHFFFAOYSA-N 470.356 3.542 0 40 JHAB O=C(CSc1nnnn1-c1cccc(F)c1)N1CCC(c2nc3ccccc3s2)CC1 9549204 UHXYQLOGAULTSM-UHFFFAOYSA-N 454.556 3.909 0 40 JHAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)C1=NN(c2ccccc2)C(=O)CC1 9661907 WNGHFSBPXDOKDO-RGEXLXHISA-N 482.949 3.676 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9715986 GHIKVEVCBHTQFP-UHFFFAOYSA-N 461.927 3.577 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)n1-c1ccccc1 9729338 JBTRIQSBPDMNNF-SFHVURJKSA-N 462.531 3.884 0 40 JHAB CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nnc1N1CCOCC1 9783493 PPRZJUQAVIWVQO-HXUWFJFHSA-N 480.594 3.506 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 10022165 NIGRPOVKLXMACO-ZDUSSCGKSA-N 473.378 3.713 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(C)c2)c1 10059874 SHTQXEBRPDZWKA-UHFFFAOYSA-N 457.530 3.996 0 40 JHAB CN(Cc1cccc(Cl)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10136020 PVZVYNJMFBBNQJ-UHFFFAOYSA-N 452.868 3.672 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 11132134 NDABZWDYVJJSRM-UHFFFAOYSA-N 486.546 3.658 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3c(c2=O)SCC3)cc1OC 12140682 PODAVGOYABDJMW-UHFFFAOYSA-N 497.598 3.831 0 40 JHAB CCN(CC)c1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 12553923 WMRCUOVMSOWTGH-DEOSSOPVSA-N 450.583 3.751 0 40 JHAB O=C(OCc1cn2cc(Cl)ccc2n1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12628701 JSBRUTJBLMWJHI-UHFFFAOYSA-N 499.932 3.917 0 40 JHAB Cc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1NC(=O)c1ccco1 12695515 ZLIHKZFGKDFWBY-UHFFFAOYSA-N 480.952 3.890 0 40 JHAB C[C@H](CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)c1ccccc1 12915756 FQQLMZXIRZPUTA-JPYJTQIMSA-N 452.551 3.861 0 40 JHAB O=C(c1c[nH]c2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12922260 FVIKJXFAVSPZMC-UHFFFAOYSA-N 482.787 3.731 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 13075703 JYWGSKSSRZRNST-SCLBCKFNSA-N 473.378 3.867 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccccc3Cl)cc2)C1 13148424 GDUCVKVPTPSTAF-IRXDYDNUSA-N 478.014 3.765 0 40 JHAB COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3C[C@H](C)O[C@H](C)C3)cc2O)cc1OC 13627585 DLTWUGFCADKKFT-CALCHBBNSA-N 453.539 3.955 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 13857037 TUWSTGJBAKVESP-KSDLHCFASA-N 472.541 3.797 0 40 JHAB O=C(NCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106168 ADQDQLNXORMLKC-HNNXBMFYSA-N 471.804 3.820 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 14155395 OWCIZYYWJPPTJZ-UHFFFAOYSA-N 499.564 3.808 0 40 JHAB O=C(c1ccc(-c2nnn[nH]2)cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 14168420 UJXFSXNIPJMGLQ-UHFFFAOYSA-N 460.488 3.692 0 40 JHAB O=C(Nc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 15350474 CISMKNKFLALRFG-OAHLLOKOSA-N 473.776 3.812 0 40 JHAB COc1cc(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)ccc1OCc1c(C)noc1C 17795901 LQFFOLOKGLKBKO-JOCHJYFZSA-N 465.550 3.510 0 40 JHAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCC(c2nc3ccccc3s2)CC1 17960309 QKCHSJGTKPQJAY-UHFFFAOYSA-N 460.559 3.952 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 19933621 PBRFFSAHZPOWTE-HNNXBMFYSA-N 468.978 3.907 0 40 JHAB COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(c5ccc(F)cc5)CC4)nc3C2)c(OC)c1 20101926 AEQHMWXIJGQOQV-QGZVFWFLSA-N 462.525 3.872 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 20237341 KWPNOSJWRSABRN-UHFFFAOYSA-N 454.548 3.987 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 22129119 XIJNDWDARORDJF-HOTGVXAUSA-N 463.527 3.826 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cnc(SC)n2-c2ccccc2)c1 22130979 FMXGKBJRRORBDK-UHFFFAOYSA-N 460.581 3.583 0 40 JHAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1 22231716 XRDDHHOEFTWGNW-UHFFFAOYSA-N 468.531 3.707 0 40 JHAB COc1ccc(Nc2nnc(SCC(=O)NCc3cnn(-c4ccccc4)c3)s2)cc1 23360868 MKDXEGIEJYCEDC-UHFFFAOYSA-N 452.565 3.885 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613645 IFDBGXGJCVIQJM-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB CCOc1ccc(N[C@@H](C)C(=O)Nc2ccc(C)cc2Br)cc1S(=O)(=O)N(C)C 24841025 FRBXLHWDXOAMNX-AWEZNQCLSA-N 484.416 3.846 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1C 25636879 OGMRYQKIKSBGQP-MHZLTWQESA-N 471.513 3.509 0 40 JHAB O=C(Cc1csc(COc2ccc(F)cc2)n1)N[C@H](CN1CCOCC1)c1ccccc1 28876286 LIOFXMJNAHXJFO-JOCHJYFZSA-N 455.555 3.593 0 40 JHAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2ccccc2N1 29119830 RSTYCLJJXZSRSX-DYESRHJHSA-N 475.467 3.901 0 40 JHAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 30828495 IJZURKSVHLKMLA-YVLHZVERSA-N 460.939 3.500 0 40 JHAB CC(C)CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 32958689 LFUOYDSJUVISHG-ZDUSSCGKSA-N 451.452 3.852 0 40 JHAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 33000090 NBHJKGAMDYNBQY-UHFFFAOYSA-N 484.578 3.881 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1C 36768418 VSNHMURSYXXATO-UHFFFAOYSA-N 491.919 3.653 0 40 JHAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc1O2 38708597 LSPCDWVGLAVOBP-UHFFFAOYSA-N 465.531 3.880 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 38757201 LEIUZDTUGHXOMT-SIKLNZKXSA-N 474.623 3.556 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCCc4c(C(=O)OC)cccc43)nc12 40139201 RTMJGNWTRFWJDX-UHFFFAOYSA-N 463.563 3.787 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)cc1 40399899 QYAMVGABNPSGFE-LBPRGKRZSA-N 474.304 3.893 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1-n1ccnc1C)S(C)(=O)=O 44845761 GPQAZUHCRGFLLP-MRXNPFEDSA-N 460.987 3.613 0 40 JHAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1cccc(F)c1 49004121 LHAUPZSLNFZIHM-UHFFFAOYSA-N 470.551 3.807 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57494881 IIEMGMPYTZSDGZ-UHFFFAOYSA-N 468.517 3.570 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)N[C@H](Cc1cccc(F)c1)c1cccc(F)c1)C2=O 58438860 YZJVTLGWIUZMDV-LCSKWRJPSA-N 455.505 3.866 0 40 JHAB CCOC(=O)C1=NN(C(=O)c2cccc(Cl)c2)[C@](O)(c2ccc(Br)cc2)C1 59488953 YYSMSLGVZMORBI-LJQANCHMSA-N 451.704 3.713 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1OC 67689488 RXXLNWZAMUBNEI-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1C 100664188 RJEANBDHEYEOHB-GMJNWPFBSA-N 455.510 3.901 0 40 JHAB Clc1ncn(C23C[C@@H]4C[C@H](CC(c5nc6c7cnn(-c8ccccc8)c7ncn6n5)(C4)C2)C3)n1 102650805 LRJPMEAEYBKSPH-FNZWZJOASA-N 471.956 3.955 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(C[C@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)C2=O)c1 105633453 MJOHHIGHIVHFCP-CKOJHNACSA-N 474.557 3.938 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)c(C)c1 107883755 VCDXEMCHFBIYLQ-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OC(C)C)C2=O)o1 108101626 XRDVYTYKRDAKIO-DHDCSXOGSA-N 463.284 3.709 0 40 JHAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1 169175584 KVFBRTGCXAJVIO-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222727459 IUCSIXATPQVXPN-KXBFYZLASA-N 466.987 3.842 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222746022 WDBVSDDXBVLYIK-OAHLLOKOSA-N 481.412 3.836 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 223052437 YWBFYTKVEZZVQC-SFHVURJKSA-N 456.583 3.977 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSCc1ccc(C)cc1 223258694 MENMGRIPRAGWPJ-UHFFFAOYSA-N 476.664 3.770 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)NCCSC1CCCC1)CN2S(=O)(=O)c1ccccc1 223878653 PTFLLMBHGPEUIG-QFIPXVFZSA-N 460.621 3.743 0 40 JHAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224276169 OREJZOWGPAKKCM-ONNFQVAWSA-N 469.390 3.986 0 40 JHAB CCOC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)ccc1Cl 224437055 LBBIMEJKHPGBLR-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1N1C(=O)CCC1=O 224854128 XMTLJDJSJCTDQE-UHFFFAOYSA-N 464.543 3.740 0 40 JHAB Cc1ccccc1CSc1nnc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1 225092557 LPAGUUIEWHTMJK-UHFFFAOYSA-N 474.589 3.593 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225097633 JSUDCHCZUONWPZ-DEOSSOPVSA-N 487.666 3.875 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225337385 PDUXZCWOOCQIHE-LJQANCHMSA-N 470.538 3.796 0 40 JHAB Cc1cccc(C)c1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 225730275 BDSFFEGMBZIHOV-UHFFFAOYSA-N 462.622 3.852 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCCCN3CCc4ccccc4C3)ccc2n1Cc1ccccc1 225751465 XRBACARTTXAOGG-UHFFFAOYSA-N 493.654 3.838 0 40 JHAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2O1 225872920 AASZBAXMZCDYOR-QHCPKHFHSA-N 486.503 3.919 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)c(C)c1 226069604 DZJDOJILELCMAK-UHFFFAOYSA-N 470.595 3.968 0 40 JHAB COC(=O)c1cc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)ccc1OC 245224658 AQZWMBBELFHDMN-BWAGFHJFSA-N 468.525 3.711 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)cc1NCc1ccccn1 257222545 DTSFCBBEEQWYAN-JOCHJYFZSA-N 455.562 3.981 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)C2)cc1 260895109 GWSQDGFQYSNRBL-QFIPXVFZSA-N 491.613 3.964 0 40 JHAB CC(C)NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408601455 AZIVNCNLGGVVII-UHFFFAOYSA-N 477.746 3.904 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)cc1 408653245 DRSGMBMJIZEUOU-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 408672345 YXSXRQZUWGHWSQ-UHFFFAOYSA-N 494.544 3.982 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 408704152 XZZUZLKWPKZAFM-UHFFFAOYSA-N 490.578 3.616 0 40 JHAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CCCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 408714384 PTXSSDADTSZOQO-WOJBJXKFSA-N 466.582 3.948 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 409013726 NUIRTQCCBJOIQF-LZYBPNLTSA-N 497.704 3.886 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 409073145 PDTOMPYDFQGYES-UZUMKDMXSA-N 454.504 3.610 0 40 JHAB Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c2ccccc21 409147307 YGIKKUHEVRQWBE-HYARGMPZSA-N 476.558 3.690 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1 409151577 HVONFYOWQIYYHW-KRWDZBQOSA-N 467.595 3.500 0 40 JHAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 409211565 OCJAWXDKQUYICO-RCCKNPSSSA-N 467.547 3.597 0 40 JHAB COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 409391065 XRPCHJSFMNRSNI-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@@H](O)COC(c1ccccc1)c1ccccc1 636939368 HWLMVCXUDJBIPS-HSZRJFAPSA-N 470.504 3.888 0 40 JHAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1S(=O)(=O)c1ccc(F)c(F)c1 643567147 UAUONYRWTJSIDH-OAQYLSRUSA-N 466.550 3.925 0 40 JHAB O=C(c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2)N1CCN(CCO)CC1 643580665 ZNLOMKHCUNLXBI-UHFFFAOYSA-N 491.676 3.802 0 40 JHAB Cc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1 2037928463 LGTYKVRBIJNKQD-VWLOTQADSA-N 471.985 3.566 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cn(C)nc3C)Cc3ccccc31)N2Cc1cccnc1 2037946938 LTSOQUHJFUOVEH-RPBOFIJWSA-N 486.620 3.556 0 40 JHAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 825670 ABVBYNVQUIODDO-WUIRLBBUSA-N 457.501 3.991 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccccc1Cl 982681 NRASILRRGVLYDD-UHFFFAOYSA-N 458.967 3.556 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1 1442539 HTCQXXYXWPGXMY-NRFANRHFSA-N 464.522 3.760 0 40 JHAB CC[C@]1(C)Cc2c(sc3nc(SCCN4C(=O)c5ccccc5C4=O)nc(N)c23)CO1 2210000 HOKAULZXOHOHOQ-JOCHJYFZSA-N 454.577 3.903 0 40 JHAB COCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(Cl)cc1 2644663 VLFNFRMFPXHTJK-UHFFFAOYSA-N 471.970 3.712 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)NCc4cccs4)nnc23)cc1 2646843 OFWBJPGTCMOEAX-UHFFFAOYSA-N 475.599 3.871 0 40 JHAB O=C(NCc1ccccc1Cl)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 2959391 FUPSDWJVWUHZJA-SJORKVTESA-N 470.403 3.604 0 40 JHAB O=C(C(=O)N(Cc1ccccc1)c1ccccc1)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007725 QPZZNLSZHGSFKU-UHFFFAOYSA-N 481.552 3.916 0 40 JHAB CC[C@H](C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1 3316088 LQYHNBQEVDGJMB-AWEZNQCLSA-N 463.328 3.538 0 40 JHAB Cc1cccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)s2)c1 3534216 BYLHVPKCBWRZKD-LJQANCHMSA-N 488.660 3.898 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 6193151 ZCCISXAVSWRZNK-UHFFFAOYSA-N 472.655 3.998 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N[C@H]1CCCc2ccccc21 6247528 RHFXXGOEJVQWNA-QFIPXVFZSA-N 482.533 3.977 0 40 JHAB C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1)c1ccccc1 6283116 XODZSRGHUOHDOW-OXJNMPFZSA-N 465.575 3.874 0 40 JHAB CCn1c(SCCOc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6346853 GBZCZLUYCKRELJ-UHFFFAOYSA-N 461.609 3.557 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCCCCC1)OCO3 6445174 RRLBKDYNDGSMAO-QFIPXVFZSA-N 450.543 3.714 0 40 JHAB CC[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)c1ccc(C)cc1 8634797 DKZLYUKCBJOMPB-AVRDEDQJSA-N 458.356 3.792 0 40 JHAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O 8718910 IHLLZBFWCWEDSH-GAJHUEQPSA-N 466.881 3.671 0 40 JHAB COc1ccc(Br)cc1CN(C)Cc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1 8754745 FDPQSTZHLKJMHL-UHFFFAOYSA-N 450.358 3.899 0 40 JHAB COc1ccc([C@H](CC(=O)O)NC(=O)CCc2c(C)c3ccc(OC)c(C)c3oc2=O)cc1OC 8764918 HHDSTWSATQPTED-IBGZPJMESA-N 483.517 3.700 0 40 JHAB biogenic CC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 9094846 LXTWSNIPBTTXRH-JOCHJYFZSA-N 471.966 3.827 0 40 JHAB CCOc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1OCC(=O)N1CCCCC1 9254382 YCCGBOJHTZQTSV-UHFFFAOYSA-N 494.997 3.786 0 40 JHAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)N1CCc2ccccc21 9284233 MQGADBUQPYSKEP-UHFFFAOYSA-N 471.586 3.942 0 40 JHAB COc1cc(C)ccc1OCc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303821 AWPTXVVXQCMFCB-AWEZNQCLSA-N 456.524 3.559 0 40 JHAB CCOC(=O)C1=C(COC(=O)C[C@@H](C)c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 9545922 UEAXYUFJYSATRV-WAIKUNEKSA-N 452.507 3.603 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnnn3-c3cc(C)ccc3OC)n2)c1 9644555 BFOMNHDDZDRJLW-UHFFFAOYSA-N 498.590 3.851 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(Cl)cn1 9664672 YNDODHVFXACRPG-UHFFFAOYSA-N 494.356 3.662 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccc(F)cc2)cc1 9720607 NTDUFBRZXQCEAD-UHFFFAOYSA-N 481.593 3.674 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2-n2cccc2)cc1 9738546 RTWXNOSDEIAZLT-UHFFFAOYSA-N 463.519 3.584 0 40 JHAB O=C(Nc1nc(-c2cccnc2)cs1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186894 JAWIROCGLFTHLY-UHFFFAOYSA-N 469.013 3.959 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 10449109 LLUCRRKYKMJCIH-UHFFFAOYSA-N 466.559 3.797 0 40 JHAB CN(C)c1cccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 11325442 BCAVHTZMITZGKZ-UHFFFAOYSA-N 467.547 3.967 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC3CCCCC3)c12 11696205 ITPPFSVIOUMJNK-MRXNPFEDSA-N 458.609 3.890 0 40 JHAB CCn1c(CNc2ccccc2C(=O)NCc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12535764 PKMKBONNFCAYGQ-UHFFFAOYSA-N 491.617 3.849 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)cc1 12605267 PGMDWBTVIQYXDF-XMMPIXPASA-N 467.591 3.919 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(Cc5cccs5)CC4)c(=O)c3s2)cc1 12759772 JAVILHARRTZPRB-UHFFFAOYSA-N 480.615 3.540 0 40 JHAB CCN(CC)CCCN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12876587 XNJQFUPTTZKNPO-MNNSJKJDSA-N 488.632 3.940 0 40 JHAB biogenic O=C(NCc1ccc(O)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 12912182 YBXHZDFKSBPPHS-VWLOTQADSA-N 460.555 3.751 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 13096805 CHLVMRNSYLPADD-NBGIEHNGSA-N 469.651 3.528 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 13137886 OPTAURIJYYNQEL-UHFFFAOYSA-N 488.569 3.579 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495747 FWXNCRBYEUMIIU-FQEVSTJZSA-N 480.594 3.601 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 13498456 HDUKCNXPMQGRBC-XMMPIXPASA-N 480.613 3.782 0 40 JHAB CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C(F)(F)F)c1 13501469 JQEFDWAEMZHAAY-UHFFFAOYSA-N 450.461 3.767 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)no1 13502512 KWSYWMIXNHQMRQ-ATIYNZHBSA-N 496.608 3.900 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2OC)N2CCN(c3ccc(F)cc3)CC2)cc1 13504997 WQCVTZDZLWQYJC-SANMLTNESA-N 488.567 3.789 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13507997 POCLCBWWPDTVJW-DEOSSOPVSA-N 469.582 3.837 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2ccccc2C)cc1 13508835 ZZJTXDDPACKPLC-MHZLTWQESA-N 485.588 3.839 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc(OC)c1O 13567317 ZMBNMUVROKCBOW-ZDUSSCGKSA-N 473.938 3.913 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3cccc(Cl)c3)C2)cc1 13681456 JNDCITXXYCIKEA-GOSISDBHSA-N 483.055 3.799 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCO)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414773 UINYBRIVJGPVTI-UHFFFAOYSA-N 473.422 3.608 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CCN(C)c4nc5ccccc5nc43)cc2C1=O 14901077 KZTGUVJQXKKFLZ-UHFFFAOYSA-N 463.497 3.835 0 40 JHAB CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1 16751592 MLOMXZZHCFBAJI-LLVKDONJSA-N 467.016 3.953 0 40 JHAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)cc1 17135714 SFMDHTXAHQYKRI-UHFFFAOYSA-N 483.532 3.822 0 40 JHAB C[C@]1(C2=NO[C@@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccccc2)N1 18114100 NJLXIYHCNXUEGU-ACJLOTCBSA-N 454.840 3.761 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)CC1 19427615 RORSMAAGKCOYNR-HNNXBMFYSA-N 488.562 3.527 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1ccccc1Br 19855578 NGVNIVUMDFPERD-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N[C@H](C)c1cccc(Br)c1 20015705 SSXAMGUBMZUCBP-GFCCVEGCSA-N 475.792 3.609 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1Cl 20018122 PCHIGEZGPFRNRK-OAQYLSRUSA-N 462.999 3.943 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4cccc(C)c4)ccc3C)cc(=O)n21 21797218 VYJQLAWEWPHUQD-UHFFFAOYSA-N 461.522 3.514 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 22512512 HSHOAGVYELJROT-MRXNPFEDSA-N 450.988 3.768 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 22516866 ZBLQJJBERBNGNI-MRXNPFEDSA-N 495.439 3.877 0 40 JHAB Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc2c1 22997810 RIFVJSJPWXYHGY-JOCHJYFZSA-N 467.591 3.808 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1 23883323 KAQLFVPSQAXSLM-UHFFFAOYSA-N 465.575 3.846 0 40 JHAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 24775802 AQRNQJLWXDKKHA-JOCHJYFZSA-N 452.894 3.724 0 40 JHAB CCC[C@@H](NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccccc1 24832407 PVTOHDCRBJRHIG-CRAIPNDOSA-N 487.603 3.501 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)CC1 24926087 FEPSUBQGDHEGDO-UHFFFAOYSA-N 455.002 3.891 0 40 JHAB O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 24989771 HYXWECUPZXXONE-UHFFFAOYSA-N 466.346 3.795 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc(C(=O)NC[C@@H](c2ccsc2)N(C)C)cc1)c1ccsc1 25332199 QGKZLYLFFUSTCW-VXKWHMMOSA-N 470.664 3.875 0 40 JHAB Cc1ccccc1CS(=O)(=O)c1ncc(Br)c(C(=O)Nc2ccc(F)cc2)n1 27991440 HEAXHVIOXMTETK-UHFFFAOYSA-N 464.316 3.913 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 32640032 CCORUALORCWPJW-LEWJYISDSA-N 457.621 3.579 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1C(=O)N[C@](C)(c2cccc(OC)c2)C1=O 32859585 VRRWJMVDRVDVOT-XMMPIXPASA-N 487.578 3.538 0 40 JHAB C[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)C[C@H](C)O1 34863187 TVOQAFYYHGCGGG-HOTGVXAUSA-N 471.406 3.820 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 38756567 BWRJXHLWUQUXHI-UHFFFAOYSA-N 468.978 3.736 0 40 JHAB COc1cc([C@H](C)NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)ccc1OCc1ccncc1 40145828 PPIFBUPKSZWDPB-WMZHIEFXSA-N 495.601 3.700 0 40 JHAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 40390505 WSZYFYCFSPGJFI-CABCVRRESA-N 463.460 3.622 0 40 JHAB Cc1ccc(C)c(OCC(=O)NCc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)c1 41077181 JAXCBOJLESKNHO-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB COc1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4cc(C)sc4n3)cc2)cc1OC 41085619 CESWJIKVRVPANA-UHFFFAOYSA-N 451.504 3.913 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 57589553 JYBCOZNHMZBOSC-DEOSSOPVSA-N 492.624 3.947 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1 61931462 DLRXTPWRTAQTNV-UHFFFAOYSA-N 464.566 3.731 0 40 JHAB CC(C)(C)OC(=O)N1CC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1 98209757 HBGXFNDIESDQNB-VWLOTQADSA-N 452.507 3.989 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)c1)c1ccc(Cl)cc1 100664132 ZAOVROQWEBYQRC-MTMVXOAJSA-N 461.901 3.937 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(C)C 223389314 HFKRPCSUHJAPMW-GOSISDBHSA-N 460.596 3.639 0 40 JHAB CCCc1ccc(OCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 223665556 GYPPUPWTPLFOAX-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1Cl 223760528 VPQDTSFZLKFUKP-HNNXBMFYSA-N 457.017 3.553 0 40 JHAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O 223783745 WKZOJXVGSYOMPL-UHFFFAOYSA-N 466.559 3.928 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C)cc1C(=O)N1CCC(C)CC1 224325412 NJHHOGTZQUSONJ-UHFFFAOYSA-N 462.637 3.946 0 40 JHAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1 225682693 HAUXUONRZKVOMZ-NRPPHEFGSA-N 482.558 3.730 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc21 225707709 VEEAEOOOVBSXAO-UHFFFAOYSA-N 471.560 3.968 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 225876578 MQUOAHGYEYTMQN-OAQYLSRUSA-N 499.555 3.607 0 40 JHAB COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)COc2c(OC)cccc2C(=O)O)c1 257253982 KBCKTIDQSIARKW-UHFFFAOYSA-N 479.485 3.739 0 40 JHAB CN1C(=O)C2(CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)C[C@@H]1Cc1ccccc1 257307042 SWYZWYDJQVBRDG-QFIPXVFZSA-N 456.546 3.965 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260931992 XCHQKBPUGFFTHF-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260974324 AGHBPFRTDPRVGR-PMACEKPBSA-N 491.629 3.541 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1 408661814 CUWFSWJMGRHKLZ-UHFFFAOYSA-N 486.521 3.560 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)CC1=O 408668970 RNOIPKSPJXUTFI-GLVXACIUSA-N 496.563 3.819 0 40 JHAB O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 409009963 CSGJPYDFXDOKTM-VIZOYTHASA-N 483.677 3.798 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)CC1 409120714 VYUCTDDGRWQKJC-UHFFFAOYSA-N 472.010 3.916 0 40 JHAB CN(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 409393984 ZVSFNKJEJLKBEC-UHFFFAOYSA-N 450.560 3.866 0 40 JHAB Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc2)no1 648062549 LHNVCWCCKJVHAN-INIZCTEOSA-N 470.551 3.630 0 40 JHAB O=C(NCc1ccccc1COc1ccccc1Cl)[C@@H](O)[C@@H](O)c1nc2ccccc2[nH]1 1633600113 JGNFSQPWZLJLSC-YADHBBJMSA-N 451.910 3.506 0 40 JHAB Cc1nccn1CCCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 2037946942 STICYBHRLFEUKG-UIOOFZCWSA-N 486.012 3.691 0 40 JHAB Cc1ccsc1S(=O)(=O)N1CCC2(CC1)c1ncc(-c3cccc(F)c3)n1CCN2C 2055794509 WOJAIGBFWMEKAV-UHFFFAOYSA-N 460.600 3.685 0 40 JHAB Cc1cc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(F)cc2)ccc1-n1cnnn1 934128 KYZHISZCUZVFEQ-UHFFFAOYSA-N 451.527 3.543 0 40 JHAB CCOC(=O)c1csc(N2N=C(/C=C/c3ccc(O)cc3)C[C@@]2(O)C(F)(F)C(F)F)n1 1415185 QSERFIWYYBFWMV-HNSSHINMSA-N 459.421 3.894 0 40 JHAB O=C(Nc1cccc(C2=NCCN2)c1)c1ccc(C(=O)Nc2cccc(C3=NCCN3)c2)c(Cl)c1 1670605 NAECRWNFCKTVNC-UHFFFAOYSA-N 486.963 3.544 0 40 JHAB CCOC(=O)C1=NN(c2ccccc2F)C2=NC(C)=C(C(=O)OC)[C@H](c3ccc(C)cc3)N12 2181131 HLOQQIJCYQRHBY-FQEVSTJZSA-N 450.470 3.691 0 40 JHAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SC[C@H](C)O)nnc23)C[C@@H](C)CC4)cc1 2296873 KJSIPKHFFNOHTI-STQMWFEESA-N 456.593 3.701 0 40 JHAB Cc1ccc(Nc2nnc(SCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 2633018 CTNXYSIGCPARQK-SFHVURJKSA-N 467.576 3.976 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1 2633952 NMPQVTKTEOJVSF-UHFFFAOYSA-N 450.560 3.809 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1nc2ccccc2s1 3224069 HKJHNZTVGSKXBQ-UHFFFAOYSA-N 493.566 3.843 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3Cl)cc2)no1 3257432 SSDJSVUCSKOFJE-UHFFFAOYSA-N 468.919 3.703 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 3269928 WFUDGGZBWUKHJC-UHFFFAOYSA-N 458.853 3.859 0 40 JHAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 3481254 GVVDEOUHRAOIHA-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB COc1ccc(CCN(C)C(=O)[C@@H]2CCCN(Cc3ccc(OC)c(OC)c3)C2)cc1OC 4102034 XJJDWEDQSMGTCV-OAQYLSRUSA-N 456.583 3.634 0 40 JHAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)cc1 4237214 KWCWRGJXMZFLRT-SIKLNZKXSA-N 457.574 3.845 0 40 JHAB biogenic,in-vitro Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)cc2)cc1 8384252 XBXAURTULBHYSY-HXUWFJFHSA-N 461.470 3.582 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)sc(C(C)=O)c1C 8646931 KYVBFNUKVBFYBI-UHFFFAOYSA-N 493.998 3.792 0 40 JHAB COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1OCC(=O)N1CCOCC1 8708124 WTORSDSPXWYCMA-WYMLVPIESA-N 497.551 3.802 0 40 JHAB COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1N1CCCCC1 8710611 XROWPEKMGYXPER-UHFFFAOYSA-N 463.563 3.736 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3c(C)noc3C)ccc2N2CCCC2)cc1 8725702 JSEOMWNMCZKEPH-UHFFFAOYSA-N 484.578 3.882 0 40 JHAB Cn1c(=O)c2c(nc3n(Cc4ccccc4Cl)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 9160714 ZHWHYFDRGSMNBI-UHFFFAOYSA-N 454.317 3.709 0 40 JHAB C[C@@H](Sc1nc2ccccc2n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9199832 DKHLBXQUPKDMEN-OAHLLOKOSA-N 452.561 3.792 0 40 JHAB CCCn1c(CCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9199993 MKOXHGLYIDKKAI-UHFFFAOYSA-N 484.578 3.531 0 40 JHAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1cccc(Cl)c1 9236844 MEMLXVXUIUMILA-WNCULLNHSA-N 486.959 3.861 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)C1=O 9257934 SSPRMCHZTRQZFR-AMGIVPHBSA-N 469.497 3.643 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)C1 9367951 QZDRCHJAODAZKE-HUUCEWRRSA-N 475.636 3.645 0 40 JHAB COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1c[nH]c2ccccc12 9382332 XZLZWUUNYDMXHN-UHFFFAOYSA-N 467.551 3.821 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)ccc2OC)cc1 9511928 GZGPULFOEPEHPT-UHFFFAOYSA-N 495.557 3.884 0 40 JHAB COc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)cc1 9593110 HOQJYBWPQWQEFO-DEOSSOPVSA-N 450.560 3.999 0 40 JHAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 9670144 SZBRISGACWBLMC-UHFFFAOYSA-N 484.484 3.573 0 40 JHAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccc(F)cc1 9763372 DNRIPJZFYFNNQZ-OAQYLSRUSA-N 494.523 3.636 0 40 JHAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1C(=O)Nc1ccccc1 9782234 SMIGPZCQFJVVFA-UHFFFAOYSA-N 478.574 3.774 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccco1 9847612 CWIUXMSPJMHBOA-XOBRGWDASA-N 460.943 3.564 0 40 JHAB CN(C)CCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 10111362 JVWHQVRBQMFAER-UHFFFAOYSA-N 477.936 3.622 0 40 JHAB O=C(CCCS(=O)(=O)c1ccccc1)Nc1nnc(-c2ccc(Br)s2)o1 11695476 GHANAWLKQXCERK-UHFFFAOYSA-N 456.343 3.753 0 40 JHAB CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2 11698708 ZCQSGYQJISIQLB-UHFFFAOYSA-N 492.553 3.962 0 40 JHAB Cc1ccc(-n2nc3c(c2NC(=O)COc2ccc(Cl)cc2Cl)CS(=O)(=O)C3)cc1 11726324 WZHLGOXYDNKETE-UHFFFAOYSA-N 466.346 3.933 0 40 JHAB CCOC(=O)C[C@H](NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1Cl 12413241 ARTLSRBONHPAAV-KRWDZBQOSA-N 481.862 3.823 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(Br)cc2F)c(N)c1S(=O)(=O)c1ccccc1 12415377 OENMWMWBJHUORE-UHFFFAOYSA-N 499.387 3.560 0 40 JHAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 12606293 DZVSZAVQAOSVGS-UHFFFAOYSA-N 452.363 3.632 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2)cc1 12631105 QLULJWWNRKIOEL-NAVGAYGYSA-N 494.569 3.808 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)nnc2N2CCOCC2)c1 12642414 NQRJWNGJOZXDAI-IFMALSPDSA-N 469.655 3.940 0 40 JHAB COc1ccc(-c2nc(CN3CCN(C(=O)[C@@H]4CCCN4C(=O)c4cccs4)CC3)cs2)cc1 12770766 WGJUFBJSTQOPKG-NRFANRHFSA-N 496.658 3.829 0 40 JHAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 12774567 KMIRGCKEOHVFTL-HNNXBMFYSA-N 457.379 3.602 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2cccc3ncccc23)cc1 12797501 WDCSBLMZSLPJSW-OAQYLSRUSA-N 473.558 3.910 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 12847468 RJOLLKPNCNSTTL-UHFFFAOYSA-N 492.359 3.910 0 40 JHAB CC(C)[C@@H](C(=O)NCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12879981 KPYFCOVUBOGSPC-CUNXSJBXSA-N 458.562 3.587 0 40 JHAB biogenic CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13029413 FGCDQYSTQVAMQF-AREMUKBSSA-N 477.609 3.795 0 40 JHAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1 13120730 XDRDRWMHDOLJNB-AWEZNQCLSA-N 454.581 3.901 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)Cc3ccc(OCc4c(C)noc4C)cc3)CC2)c1C 13127985 VFFAFQLKDOHWNQ-UHFFFAOYSA-N 490.604 3.813 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13150864 AOKHZMYRWIJRNG-OAQYLSRUSA-N 468.604 3.768 0 40 JHAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 13614906 XHSBTDBXHLRMIG-UHFFFAOYSA-N 490.537 3.881 0 40 JHAB COc1cc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)ccc1OCC(=O)N1CCOCC1 14068512 ULWZCRKWTMJSGF-XMMPIXPASA-N 498.626 3.844 0 40 JHAB O=C(NCc1ccc(-n2cccn2)nc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 14093924 ZJJFQHFQXQABDL-UHFFFAOYSA-N 485.928 3.791 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 14140127 JHSFFIZRRONNOU-DEOSSOPVSA-N 488.565 3.775 0 40 JHAB Cc1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)c2)cs1 14157767 ZIEBKZNNVPJCHG-IBGZPJMESA-N 457.577 3.828 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2OC)cc1 14171575 YEMAABFSSKETCH-UHFFFAOYSA-N 476.489 3.533 0 40 JHAB C[C@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 14179683 IWMCMFDXPIQNLD-HNAYVOBHSA-N 451.386 3.870 0 40 JHAB O=C(CN1CCN(C(=O)c2cccc(OC(F)F)c2)CC1)Nc1ccccc1C(F)(F)F 14241224 XIWXULKTOVLIBJ-UHFFFAOYSA-N 457.399 3.703 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc2c(c1)OCCO2 14401008 UCCDBIUNLQEEDA-UHFFFAOYSA-N 452.532 3.920 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 15184793 OQGJEFWGLCEPNL-UHFFFAOYSA-N 452.488 3.588 0 40 JHAB O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(OC(F)F)cc1 15344441 HXNYOHYNHPNQAX-UHFFFAOYSA-N 479.527 3.952 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1 16045436 FYHOYBIMCNWBEE-DEOSSOPVSA-N 481.549 3.833 0 40 JHAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 16362342 MIEFQKMSWPVNTP-UHFFFAOYSA-N 453.486 3.986 0 40 JHAB O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20456401 HKHJBRHXAOIQRW-UHFFFAOYSA-N 469.445 3.998 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1 20467784 ULMOTVCWAYQKEI-UHFFFAOYSA-N 496.564 3.787 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccccc1 20567854 RKORHPCLPWCOSZ-UHFFFAOYSA-N 476.451 3.656 0 40 JHAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)c1 20573876 SGDMDKOBYIGJNL-SANMLTNESA-N 457.555 3.591 0 40 JHAB COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)c1 22766679 HGWKTLYPIACABP-QFIPXVFZSA-N 465.575 3.620 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 23233255 YWZLHTNEXBLCGA-UHFFFAOYSA-N 499.909 3.515 0 40 JHAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN(Cc2ccsc2)CC1 23936365 SIKVSZJMYZQOCN-UHFFFAOYSA-N 450.589 3.531 0 40 JHAB Cc1ccc2nc(CNc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)cc(=O)n2c1 24760614 XYBIALMQDPSWOG-UHFFFAOYSA-N 492.557 3.577 0 40 JHAB O=C(CN1CCN(C(=O)CSc2nccn2-c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1 25576376 PKTPTBQYJIKPNX-UHFFFAOYSA-N 487.988 3.540 0 40 JHAB CCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCC3)c1 27663139 RSVVBJKVNLQRRN-INIZCTEOSA-N 476.620 3.585 0 40 JHAB C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(Cn2nc(Cc3ccccc3)n(C)c2=S)CC1 32911757 NSGGRUWLCQIYIK-HXUWFJFHSA-N 489.649 3.852 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)N(C)C)cc1 32960903 RPDDBCOBMDUWPU-AREMUKBSSA-N 493.629 3.869 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)C1=O 35310670 SCASHLXULGMJER-QPPBQGQZSA-N 480.615 3.646 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)CC1 35388140 CCEQXLXSGCSCEG-UHFFFAOYSA-N 477.590 3.651 0 40 JHAB COc1cc2cc(C(=O)N[C@H](C)C(=O)Nc3nc4ccccc4s3)[nH]c2c(OC)c1OC 35686245 VYCCJJRQMOKYFU-LLVKDONJSA-N 454.508 3.560 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 38756948 NMCSXYJWILEWDB-OAHLLOKOSA-N 450.963 3.999 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N2CCCN(CC3CCCCC3)CC2)c(Br)s1 48290355 HEXOIVDCVZSYOS-UHFFFAOYSA-N 479.462 3.574 0 40 JHAB CN(C)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1 57491339 WAVZFHDYQYIJCU-UHFFFAOYSA-N 454.939 3.572 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641955 WCXCWHABQXOPCN-DEOSSOPVSA-N 460.582 3.931 0 40 JHAB O=C(CN1CCN(C(=O)CN(CC2CCCCC2)C2CC2)CC1)Nc1ccccc1C(F)(F)F 59390939 PROWWMUYEZFDQM-UHFFFAOYSA-N 480.575 3.833 0 40 JHAB Cn1ccnc1Sc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 71849871 AAZAHKOAVYVMEQ-JOCHJYFZSA-N 487.944 3.770 0 40 JHAB COc1c(Br)cc(Br)cc1[C@@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O 96193553 KOHRRLMSDBIPFW-UHFFFAOYSA-N 472.137 3.875 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 100913664 BVKWTDPJMPEXCZ-HJOGWXRNSA-N 472.497 3.923 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 109040540 PUUCEJPYDDZPAQ-UHFFFAOYSA-N 484.574 3.551 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719513 VTJIAVZKSCGWPH-QFIPXVFZSA-N 499.677 3.593 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2cccc3ccccc23)cc1C(=O)N1CCOCC1 222868193 BUFSPRCONKIWEC-UHFFFAOYSA-N 456.589 3.513 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 223509974 GXXCYTKEMANFCH-FQEVSTJZSA-N 497.592 3.574 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223644257 BNCNZOJLDHRQCQ-XMMPIXPASA-N 487.666 3.648 0 40 JHAB COc1ccc(C(=O)NCCc2ccccc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224756003 QCCWANMQRUTWEE-UHFFFAOYSA-N 456.539 3.773 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc(Cl)c(Cl)c1 224767177 CJNBYQMRRYZDSJ-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224785939 HCXKBHFORRSIAU-UHFFFAOYSA-N 490.069 3.794 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)ccc21 225096627 MUPVMZNXHSINTF-UHFFFAOYSA-N 465.984 3.773 0 40 JHAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CC(=O)O)Cc2cc(F)cc(F)c2)cc1 257240218 HSPLKJJBIUNQCY-XMMPIXPASA-N 478.495 3.954 0 40 JHAB CC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257288075 PSRMXWIRWLLUCI-CVDCTZTESA-N 456.562 3.915 0 40 JHAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCNC3=O)cc2)CC1 257300970 RWKKGECDOYOICF-AREMUKBSSA-N 471.573 3.680 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 260978460 NUDXTGISMBHLIE-UNMCSNQZSA-N 487.666 3.710 0 40 JHAB CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Br)ccc21 408573468 CRXLXICYGZMCLZ-UHFFFAOYSA-N 484.137 3.779 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1Cl 408585528 ZFCJUOQDQHURNH-UHFFFAOYSA-N 464.971 3.981 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(NC(C)=O)c3)C2)cc1Cl 408617305 CLRWZLNBSRPVDI-MRXNPFEDSA-N 479.986 3.737 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)cc1 408650756 BONVZAWUYMOWIZ-LEOXJPRUSA-N 460.530 3.887 0 40 JHAB O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)C[C@@H]1Oc2ccc(Cl)cc2NC1=O 408971509 HFQDYALQKNDSCF-FQEVSTJZSA-N 471.872 3.825 0 40 JHAB C[C@@H](NC(=O)NCc1ccc([C@]2(C)NC(=O)NC2=O)cc1)c1cccc(NC(=O)c2ccccc2)c1 523601265 CPQBVTDHBMJCSK-CRYYWNKWSA-N 485.544 3.554 0 40 JHAB COc1cc([C@@H](CC(=O)NCCn2ccc3ccccc32)c2oc(C)cc(=O)c2O)ccc1O 604405644 TZZLZFKWNKSWCR-LJQANCHMSA-N 462.502 3.661 0 40 JHAB biogenic CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)CN(C)C)CC2)C(=O)N1 2037949636 IMOTUKNJLCFIFY-QHCPKHFHSA-N 457.659 3.883 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cl)C2)cc1Cl 799985 IFZYURMONVHROS-OAHLLOKOSA-N 457.379 3.719 0 40 JHAB CC(C)[C@H]1Cc2c(sc3nc(SCCN4C(=O)c5ccccc5C4=O)nc(N)c23)CO1 2215108 AFCDTJXWCFHDRC-OAHLLOKOSA-N 454.577 3.759 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2241872 LFAIITDYEMVDNJ-UHFFFAOYSA-N 494.598 3.651 0 40 JHAB COc1ccc(CCn2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1OC 2417239 SDAXZXLWHFVRKB-UHFFFAOYSA-N 491.592 3.972 0 40 JHAB CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1 2692315 PLBUKJRYVLJMNI-UHFFFAOYSA-N 458.503 3.812 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1ncc(Cl)cc1Cl 3221150 FQQLDHICBYFZSK-INIZCTEOSA-N 462.289 3.504 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 3274859 SEFMFPOBPNDMHC-LOSJGSFVSA-N 456.542 3.765 0 40 JHAB NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)sc2c1CCCC2 3417298 NDJSKQMLDLWNHX-UHFFFAOYSA-N 481.599 3.730 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1 4092022 LXAHXOJRBGJHAG-XMMPIXPASA-N 487.000 3.729 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 8298994 UIIZBGWOWIIPEG-CKUXNOBLSA-N 477.634 3.606 0 40 JHAB biogenic,in-vitro CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)C1=O 8644237 GUWQLCSLRVHFPJ-XMMPIXPASA-N 469.563 3.599 0 40 JHAB Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)no1 8748091 FFAMETDLLYDSPF-UHFFFAOYSA-N 489.623 3.670 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)c1 8860162 HYZZNZKCWWLAIV-HNNXBMFYSA-N 468.560 3.513 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 8882121 YAGMZLUGOYYAAM-DHLKQENFSA-N 481.549 3.655 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)N1CCNC1=O 8898443 GVOOSKUXPFUITO-UHFFFAOYSA-N 452.927 3.713 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1-c1nn2c(C)nnc2s1 9064539 PKKFUPSCWIXOAR-UHFFFAOYSA-N 458.956 3.950 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 9255163 JXTXULLUZPLANG-JOCHJYFZSA-N 494.617 3.616 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1 9284592 AKPQNSYSQJVWIC-UHFFFAOYSA-N 461.522 3.962 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)cc1 9289638 QIOPELWNGKBXBD-UHFFFAOYSA-N 480.571 3.963 0 40 JHAB C[C@H](Oc1ccccc1-c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9492128 NFAIDWIQKDDNFK-IBGZPJMESA-N 466.559 3.781 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC3CCCC3)ccc2N2CCOCC2)cc1 9539466 KELQIMQEZASCIC-UHFFFAOYSA-N 473.595 3.851 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9548993 PCXPNLHGOJNXIA-AREMUKBSSA-N 459.502 3.979 0 40 JHAB CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1 9579676 ZXJBAEVNTDKSCE-OAQYLSRUSA-N 456.564 3.629 0 40 JHAB COc1cc(C(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1OCc1ccc(Cl)cc1Cl 9581495 MDXICGDERNTXJO-UHFFFAOYSA-N 487.405 3.735 0 40 JHAB CC1CCN(C(=O)[C@@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)CC1 9584383 PONMRQGDIDNCBH-QGZVFWFLSA-N 478.640 3.650 0 40 JHAB COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3cccc(F)c3)cc2OC)cc1 9613400 ZMUDAMUBVQAHGR-UHFFFAOYSA-N 482.464 3.656 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4cccc(N5CCCC5=O)c4)C3=O)ccc2c1 9833941 UJRBHVGVLNVZHZ-MHZLTWQESA-N 471.513 3.625 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(OC)c1 10214768 PXUDJYVOCSDVJA-JOCHJYFZSA-N 470.547 3.753 0 40 JHAB C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 10252588 VLQAVRFZTPZGLQ-MRXNPFEDSA-N 498.414 3.951 0 40 JHAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1 10433701 DIPPCBCJNZDRJE-SFHVURJKSA-N 457.577 3.729 0 40 JHAB COCCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccncc1 10612123 GUNDVWZDYBRVRG-UHFFFAOYSA-N 451.596 3.560 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CC[C@@H](C)Sc3ccccc32)ccc1F 11463135 NNNSYYPRICZRQR-MRXNPFEDSA-N 494.610 3.931 0 40 JHAB O=C(Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NS(=O)(=O)Oc1ccccc1 12376799 XMYICIUELHATAX-UHFFFAOYSA-N 456.377 3.747 0 40 JHAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 12506897 PDNBXQVQGRSYBN-MRXNPFEDSA-N 454.486 3.993 0 40 JHAB CCN(Cc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC)C[C@@H]1COc2ccccc2O1 12629139 AVXOTMHNSSNYKT-HXUWFJFHSA-N 498.649 3.893 0 40 JHAB CCCCc1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 12661733 XLQUZERGRDIHNH-UUOWRZLLSA-N 452.507 3.845 0 40 JHAB biogenic Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C 12853415 OOBIYWAXCVZEAS-UHFFFAOYSA-N 464.653 3.739 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCc1ccccc1 12888694 ZTNVVHDCHXRRHN-BPYKYCOYSA-N 465.619 3.535 0 40 JHAB biogenic O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(Oc2ccc(F)cc2)cc1 12945101 RMIAZMHKBBFVEJ-UHFFFAOYSA-N 471.506 3.869 0 40 JHAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 12987677 GHORFGYWNJLWJZ-ASXFNGKXSA-N 462.009 3.844 0 40 JHAB CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 13024419 CQRZBTIFVFDHKW-XMMPIXPASA-N 463.582 3.867 0 40 JHAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1[C@@H](C)c1ccccc1 13063307 USSCRMPQHYMOJP-IBGZPJMESA-N 467.591 3.543 0 40 JHAB COC(=O)c1cc(COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)oc1C 13525614 MGHQWJKTGLKXCR-UHFFFAOYSA-N 478.350 3.973 0 40 JHAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N1CC=C(c2ccccc2)CC1 14117347 DDIPWPAFKILBKG-GDLZYMKVSA-N 465.553 3.992 0 40 JHAB CC(C)Cn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1N1CCOCC1 14184958 QEYDBACNPMZVDE-UHFFFAOYSA-N 479.404 3.876 0 40 JHAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 14221022 PSUUZOWNAXKIRK-UHFFFAOYSA-N 468.962 3.718 0 40 JHAB Cc1nn(Cc2nc(-c3cccc(Cl)c3)no2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14239971 IAPLOJYDKAAGKG-UHFFFAOYSA-N 461.931 3.665 0 40 JHAB COc1ccc(-c2nnc(SC[C@@H](O)COc3ccc(Br)cc3)n2C)cc1 14251730 OKESXVAWYFXKOB-HNNXBMFYSA-N 450.358 3.785 0 40 JHAB CC[C@@H]1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1 14374048 HFHMZZBOHTVBEJ-OAHLLOKOSA-N 464.609 3.545 0 40 JHAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 14399724 AWDLGYLMXHDEGV-UHFFFAOYSA-N 480.970 3.808 0 40 JHAB Cc1c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)sc2nc3n(c(=O)c12)CCC3 15537202 MMIQZGUVARQCBF-INIZCTEOSA-N 451.548 3.851 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)oc2c1C 15831283 SDVKHBUDVWBLMZ-QGZVFWFLSA-N 459.951 3.893 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C1 17245481 ZSMIUNMOWFLPTR-AWEZNQCLSA-N 461.609 3.971 0 40 JHAB CCCOc1cccc([C@@H]2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1 19897748 SENVIZVOISXIBR-HXUWFJFHSA-N 478.998 3.817 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2OC)cc1Br 20152939 ADUDYFVZSUIPGE-UHFFFAOYSA-N 473.732 3.945 0 40 JHAB CCCCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1 21617389 TXLXQLFDRGQFSK-CYBMUJFWSA-N 452.429 3.583 0 40 JHAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 21848649 IAXUYYINCDPUQF-UHFFFAOYSA-N 468.966 3.649 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)cc1S(=O)(=O)N1CCCC1 22230038 KKIUYPQUPFVHRI-QFIPXVFZSA-N 479.643 3.529 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 22246831 AOOVIRCRUFNPMJ-JOCHJYFZSA-N 452.576 3.552 0 40 JHAB CCCOc1ccc(/C=C/C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1OCC 22620089 KYKRKXXEOCFCTR-SDNYCIMKSA-N 499.585 3.774 0 40 JHAB CCOc1ccc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1 22820879 LFJGGULNBPVFQJ-UHFFFAOYSA-N 499.633 3.808 0 40 JHAB Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3CCCO)n2)cc1 23529387 PRQATFKFCUOJEF-UHFFFAOYSA-N 466.588 3.942 0 40 JHAB CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1)N1CCOCC1 23968475 MJMNEJRADPAMFQ-UHFFFAOYSA-N 493.629 3.995 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3[C@@H]1c1cccs1)n2CC 23982777 LLEZNRDARUULFE-LJQANCHMSA-N 469.636 3.977 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SC[C@@H](O)COc4ccccc4F)nnc23)c1 24095986 SMWWXOIOTYQCOA-KRWDZBQOSA-N 492.532 3.713 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1Cc2ccccc2[C@H](c2ccccc2)C1 24979332 QZPNYXLVLNGGOJ-MHZLTWQESA-N 490.625 3.814 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCCC1 26115016 UJBKZGOJZOWWBE-UHFFFAOYSA-N 473.620 3.681 0 40 JHAB O=C(NCc1ccnc(N2CCCC2)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26303646 XDXQUDWTNDFNCP-UHFFFAOYSA-N 468.911 3.781 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)CCO5)cs3)cc2C1=O 28685905 KISGIWBLZKCSRG-UHFFFAOYSA-N 463.515 3.630 0 40 JHAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)no1 32781009 XYJSDPLQUSCDNC-UHFFFAOYSA-N 451.854 3.695 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)nc2c3c4c(sc3ncn21)C[C@H](C(C)(C)C)CC4 33289475 IXAMQFFPKCLEAR-CQSZACIVSA-N 493.589 3.682 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 33326579 QRJUQTLVJHMTED-LJQANCHMSA-N 469.581 3.698 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3c(Cl)cccc3Cl)CC2)c1 34866179 LERRQEJOPDWSCP-UHFFFAOYSA-N 456.395 3.555 0 40 JHAB Cc1cc(O)nc(-n2nc(-c3ccccc3)cc2NC(=O)c2ccccc2S(=O)(=O)C(F)F)n1 38740553 YWDROCFRBNIMIL-UHFFFAOYSA-N 485.472 3.592 0 40 JHAB O=C(Nc1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1 41085802 VYLWEUWEXXOZAN-UHFFFAOYSA-N 498.971 3.960 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1 44792575 LPQLMXSNTXMZPO-UHFFFAOYSA-N 457.939 3.581 0 40 JHAB CC(C)C(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccc(Br)cn3)c2)C1 58166675 GRVFHMRYUXGHEG-MRXNPFEDSA-N 473.371 3.930 0 40 JHAB Cc1ccc(C)c(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 67197264 FMONOJOLGINXIF-UHFFFAOYSA-N 452.312 3.576 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1 67218333 FJGGYGFAJTVSRJ-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB COc1cccc(N2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3-c3cccnc3)CC2)c1 67262888 NQOUESCAXLPQTH-UHFFFAOYSA-N 474.952 3.954 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCCn3nccc3C)cc1)CC(O)=N2 72404830 OFZBKYGUUKUAPZ-GOSISDBHSA-N 469.509 3.555 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(NC(=O)Cc3cccs3)cc1)CC(=O)N2 79493756 HFQHEMBQBLUDMD-KRWDZBQOSA-N 484.545 3.564 0 40 JHAB CCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 96113675 OWEQGUMTLGFTIY-AZUAARDMSA-N 484.549 3.528 0 40 JHAB biogenic COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n(C)c12 100843399 CCONZRGQFZFTLE-GHVJWSGMSA-N 459.593 3.554 0 40 JHAB 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 101284659 VBUGPBVEQPTLFX-QPVIELFTSA-N 469.379 4.000 0 40 JHAB O=C1[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 101943513 BEIMPRFIOSBXAZ-YCPHGPKFSA-N 473.373 3.995 0 40 JHAB CCOC(=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 102085871 QATWKUKLSGMGPA-RCQJKQRMSA-N 456.498 3.673 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1 113938383 ZZRWTRLAKQVZPX-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223109485 YLDWQZRYEIAKBY-NRFANRHFSA-N 495.041 3.758 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223803792 VGMUGGOQOUKYLU-JOCHJYFZSA-N 494.057 3.830 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 224099762 AVUNCBOALIATCF-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB C[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(F)c1)S(C)(=O)=O 224170891 JBBXWGMNIVLIJL-LLVKDONJSA-N 454.936 3.791 0 40 JHAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)c1 224518003 RDMACNMUTCDHBF-DEOSSOPVSA-N 482.558 3.745 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3OC)S(C)(=O)=O)ccc21 225093296 CIIITKJUBOSNIE-GFCCVEGCSA-N 483.999 3.538 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)cc1 225201835 OIQFKVONOIUQSI-UHFFFAOYSA-N 456.471 3.629 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225233596 SDVNLSBQXJHDBF-NRFANRHFSA-N 494.057 3.748 0 40 JHAB CC(C)n1nc(CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc2c1=O 257199196 WFJPDQLFFXTXBG-BEPULHBCSA-N 460.622 3.942 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)n1 257245355 IPCPCVWSMXTBHW-IBGZPJMESA-N 458.518 3.750 0 40 JHAB COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3cccc(OCCN4CCCCC4)c3)C2)cc1 257324598 WPJWWOWPOUTAGQ-NDEPHWFRSA-N 467.654 3.629 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260995665 QRXBAZHOXQOJHI-OALUTQOASA-N 494.057 3.746 0 40 JHAB O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21)Nc1ccccc1 408550967 LCEMOGJNOQGWJG-HYARGMPZSA-N 488.569 3.939 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 408629889 JUDVVEZUHHGEMB-UHFFFAOYSA-N 498.557 3.876 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 408636354 OVHUHDUNDXFKOY-UHFFFAOYSA-N 498.601 3.893 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)c(C)c2)cc1 408674866 LAHSLCOUSKOVFA-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c1O[C@@H](C)C(=O)O 409241307 QZWNRYACDWNXKI-CHROMADKSA-N 490.921 3.876 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCOC(C)C)cc1Cl 409388527 DIFQWWYUKPMYTB-UHFFFAOYSA-N 483.030 3.513 0 40 JHAB O=C(O)CCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 575425326 YEKWCNXLABSUIW-FQEVSTJZSA-N 471.641 3.557 0 40 JHAB CC(C)N1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccccc3)CCO2)C1=O 643556115 HAJWFQZIPOIJDG-NDEPHWFRSA-N 480.605 3.705 0 40 JHAB CCOc1nc(NC(=O)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)n1 1075212 OOKLMNFINMSNRS-UHFFFAOYSA-N 468.322 3.755 0 40 JHAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ncc(Cl)cc1Cl 2629868 JQINUMPOROUARZ-UHFFFAOYSA-N 469.284 3.883 0 40 JHAB COc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc(NC(=O)c2cccs2)c1OC 2635462 ZUPAYKFXHVGZPC-UHFFFAOYSA-N 472.494 3.630 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)cc1OC 3418341 IGHIFUCRMUIFGC-UHFFFAOYSA-N 492.956 3.905 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1 3439063 OJRUGNIHCGNHLG-VWLOTQADSA-N 489.597 3.677 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1)NC1CC1 3493470 RKTDHPUBQDQLEB-UHFFFAOYSA-N 464.543 3.518 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 8297285 ZOUMLWONJPQIET-RNIPGJKVSA-N 475.427 3.524 0 40 JHAB biogenic,in-vitro CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)n1-c1ccccc1 8614186 CWYKFLFYCLVQPU-UHFFFAOYSA-N 463.523 3.623 0 40 JHAB C[C@@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1nc(-c2ccccc2)cs1 8895308 PFYGMXYYJCPGMM-CYBMUJFWSA-N 470.555 3.953 0 40 JHAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 9095769 ZMLLFDIEWDZOPZ-UHFFFAOYSA-N 494.602 3.608 0 40 JHAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9223152 AMOMLNHRINPQQT-UHFFFAOYSA-N 491.368 3.951 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 9231908 OTTQDUUAIITPFL-CQSZACIVSA-N 450.413 3.639 0 40 JHAB CCOc1cc(-c2nnc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)o2)cc(OCC)c1OCC 9274779 XLXGBMKBJWMPCS-UHFFFAOYSA-N 494.504 3.838 0 40 JHAB COc1cc(/C=C2/NC(=S)NC2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2 9296687 RBWJMUZZPOWKCQ-OMCISZLKSA-N 491.407 3.925 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1 9386650 SMFGBWKBMGGYAY-UHFFFAOYSA-N 459.637 3.980 0 40 JHAB Cc1ccc(CNC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)cc1 9405277 RDHCZLKLIHWASJ-UHFFFAOYSA-N 484.585 3.627 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 9641281 NPACBYWDGOUCMX-UHFFFAOYSA-N 479.533 3.604 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)sc(C)c1C 9666236 LVLBFEVGDGDARO-NRFANRHFSA-N 463.943 3.601 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2cccc3c2CCNC3=O)cc1 9743358 YWZGEDHZCFPZQC-OAQYLSRUSA-N 461.543 3.799 0 40 JHAB CCc1nn2c(=O)cc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)nc2s1 9788877 VKHRPWPWJIVNMO-UHFFFAOYSA-N 474.015 3.840 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1 9840335 BEHYHZCMHHOACW-UHFFFAOYSA-N 460.458 3.585 0 40 JHAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 9867965 QJQSSOCLTRBBED-OXJNMPFZSA-N 450.564 3.600 0 40 JHAB CSc1cc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)ccc1N 9909280 PAXDWNNDXJYWIF-UHFFFAOYSA-N 491.635 3.659 0 40 JHAB COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1 9973877 HKRJNGDDZWTREA-PKTZIBPZSA-N 491.496 3.786 0 40 JHAB CN(CCCNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)Cc1ccccc1 9982864 QWOCKKXSJJAFSH-UHFFFAOYSA-N 452.605 3.825 0 40 JHAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 10220651 QPPNBYOVUGPSIE-UHFFFAOYSA-N 473.576 3.883 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 10440927 OXRDZVWJVQZBPL-UHFFFAOYSA-N 456.495 3.836 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCN(c4ccccc4OC)CC3)cs2)cc1OC 10741908 VIQRXUKESGTAGL-UHFFFAOYSA-N 453.564 3.727 0 40 JHAB CCOCCCN1C(=S)N[C@@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C 11558581 ZURWXDNVNHMNHV-LJQANCHMSA-N 450.511 3.832 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3cc(OC)c(OC)cc3C)c2c1 11644815 UGQXIRBYLVFFIE-UHFFFAOYSA-N 473.551 3.549 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)CC1=O 12416210 BJHMDYMRJLXXDI-ZDUSSCGKSA-N 459.886 3.945 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)C(=O)NC2CCCC2)c2cccnc2)cc1 12641150 KGOQODBNPMZGIW-XMMPIXPASA-N 478.593 3.672 0 40 JHAB COc1ccc([C@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)N(C)C)cc1 12781633 XWZKQFMXAJTWPE-FQEVSTJZSA-N 450.505 3.745 0 40 JHAB Nn1c(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)nnc1C(F)(F)F 12863106 FKMHLAYDYDNNJR-UHFFFAOYSA-N 481.525 3.913 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)(C3)C2 13097368 SOGFTFARKFGQEH-GBXBDOIYSA-N 454.567 3.872 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2)C1 13148880 VHZIYWLJDXALCG-HDICACEKSA-N 489.663 3.906 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500147 RNNXGVBBFUFUQR-JOCHJYFZSA-N 466.586 3.672 0 40 JHAB CCOc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 13613317 APOQQNXAPLYBEF-DEOSSOPVSA-N 466.559 3.666 0 40 JHAB COc1ccc(N(CCCC(=O)NCCCc2cccc(C)c2)S(C)(=O)=O)cc1Cl 13671333 KZDXDWKEUJNBRO-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB CCOc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC 14168115 DSCUSANPKWMKFO-UHFFFAOYSA-N 460.328 3.907 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(N3CCCCC3)CCCCC2)c1 14242021 ZBQHYUWOKJQAGC-UHFFFAOYSA-N 456.052 3.945 0 40 JHAB COc1ccc(NC(=O)CSCc2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1 14244068 RLMJHVQTQQXGKM-UHFFFAOYSA-N 452.573 3.881 0 40 JHAB Cc1cc(C)c2c(O)nc(SCC(=O)Nc3cccc(I)c3)nc2n1 14354480 GBYRUUFLUSGVID-UHFFFAOYSA-N 466.304 3.683 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 14865107 UECBIVLCEHNYIC-UHFFFAOYSA-N 490.622 3.810 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15997181 XDTVKLGGNGEFCO-LIONHTAISA-N 470.525 3.942 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccccc1Br 16010428 XHDWXUHYPICKIX-GEYWLOKFSA-N 486.753 3.534 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16606995 XLIQIXAWCZOYON-LJJBLSSYSA-N 462.571 3.540 0 40 JHAB Cc1cccc(-n2c(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)n1 16917840 WYOYNKVYMBQRCV-MRXNPFEDSA-N 471.542 3.555 0 40 JHAB CCc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccccc2)cc1 19856600 CJWOZLONILCOCX-UHFFFAOYSA-N 452.532 3.870 0 40 JHAB COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(c2cc(Cl)ccc2Cl)CC1 19879580 QLEKOZDDVZPMMY-SFHVURJKSA-N 453.366 3.767 0 40 JHAB COC(=O)c1cc2cc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)ccc2s1 19935723 OZDFFDBGSGHZCT-UHFFFAOYSA-N 462.524 3.864 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)cc1 20245190 IENOQSLOBQQQRS-UHFFFAOYSA-N 453.845 3.749 0 40 JHAB C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466307 LDNLXMRKNMFJOG-CCDHNYAISA-N 463.622 3.956 0 40 JHAB biogenic,in-vitro O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898474 GQTSXTPLKWQSHD-UHFFFAOYSA-N 483.634 3.883 0 40 JHAB COc1ccc2cc(CNc3ccc(N4CCCCC4)cc3C(=O)N3CCOCC3)c(=O)[nH]c2c1 21177790 KUUZTKWQRXEYTJ-UHFFFAOYSA-N 476.577 3.612 0 40 JHAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc3c(c2)OCO3)CC1 21577584 USTRXFYPUDWUOO-UHFFFAOYSA-N 488.997 3.644 0 40 JHAB Cc1cc(C)nc(SCC(=O)OCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)n1 21735518 NLAFPBODFUUJMJ-HSZRJFAPSA-N 475.998 3.879 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 22521415 PCVMUVQVEXFYEW-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1F 22942554 RMABQRMWFWLACG-UHFFFAOYSA-N 453.352 3.598 0 40 JHAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(OCc2cn3ccccc3n2)cc1 23596829 HCJOFYOFPPOPID-QFIPXVFZSA-N 462.575 3.778 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2c(OC)cccc2C(N)=O)cc1OC 23659211 FJIMKDVNKXUIND-GOSISDBHSA-N 495.557 3.630 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 32640128 SHCFCNCSMXLZJZ-ZWKOTPCHSA-N 464.012 3.670 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 32732574 KLOOGRFGFMDAEF-HXUWFJFHSA-N 467.994 3.686 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2c(=O)n1-c1cc(C)ccn1 32945257 GKYNHKKOYBVUQS-UHFFFAOYSA-N 496.570 3.598 0 40 JHAB CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 36367428 XJKNQPQTQXKNOC-RNLGNXJRSA-N 476.481 3.666 0 40 JHAB biogenic Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 37866279 ZHSRTRASZNKKQT-UHFFFAOYSA-N 452.898 3.810 0 40 JHAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)C1 40388669 QLTBTUKAECGXRT-PGUXBMHVSA-N 464.353 3.624 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1 57643468 VWAUYTXGUMMFCG-UHFFFAOYSA-N 498.543 3.704 0 40 JHAB COc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccc(C)c(C)c4)nc3)CC2)c1 62006689 DTINZHLUBBPLHP-UHFFFAOYSA-N 465.575 3.502 0 40 JHAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccc(Cl)cc5)CC4)c3CO2)cc1 97943729 ZPUDLOLAHSZSSY-QHCPKHFHSA-N 493.995 3.680 0 40 JHAB C[C@H]1Cc2ccccc2N1CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O 97993234 PNTNYAAXXQVYEG-NPRIEWAGSA-N 455.967 3.944 0 40 JHAB C[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@@H]1C[C@H]2CC[C@H]1C2 104750577 APORAZMAMCXFTI-OHFALNGGSA-N 454.621 3.872 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 169678297 WAIVVPIJQYNADL-MKOCOSAPSA-N 494.569 3.959 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c2ccccc12 222599722 FJNPWICHPPVXFQ-CYBMUJFWSA-N 464.927 3.585 0 40 JHAB C[C@@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222724117 ZDJRFWRYZKEFRW-ZIAGYGMSSA-N 472.485 3.509 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Br)cc1 222781566 QUNZUERHBYSAIX-HNNXBMFYSA-N 465.413 3.854 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223072561 GSOPYAUDSGMSGU-NHCUHLMSSA-N 481.530 3.747 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)COc2ccccc2)cc1OC 223092551 UAXPBKHWKAAHES-SZHLLGMXSA-N 450.491 3.651 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223919296 PAWFFCDCTOUMDM-UHFFFAOYSA-N 474.966 3.983 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 224982503 YZZTXWLGBRUHLU-UHFFFAOYSA-N 479.602 3.920 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225105674 MORYRQYTYAQLIW-RTBURBONSA-N 494.057 3.746 0 40 JHAB COc1ccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 225334484 YACCBNBQQAMFRW-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1NS(C)(=O)=O 225470664 PGVKVCLWAXGYEK-UXHICEINSA-N 458.565 3.540 0 40 JHAB Cc1ccccc1CN(C(=O)COc1ccc(I)cc1)[C@H](C)C(=O)NC(C)C 225493212 RDFNYIHIUKZUOT-QGZVFWFLSA-N 494.373 3.920 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225707430 VGUMPUQCNBPHBG-NRFANRHFSA-N 494.057 3.746 0 40 JHAB COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 252514503 CQYWBLJYLUSQRQ-WOIUINJBSA-N 466.987 3.511 0 40 JHAB CCn1cnc2cc(NC(=O)C[C@@H]3CCCN(C(=O)c4ccc(-n5cccn5)nc4)C3)ccc21 257213352 CHEKIGYYAAWIRS-SFHVURJKSA-N 457.538 3.518 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408589517 IGASYLQCTJYSNX-UHFFFAOYSA-N 472.538 3.663 0 40 JHAB CCn1c(S/C(=C\c2ccc(OC)c(O)c2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632874 KUUZIQXJROENHY-OCKHKDLRSA-N 457.508 3.914 0 40 JHAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(OC)cc(OC)cc3OC)C(=O)O)o2)c1 408634255 SVBVIYUUSHBQEV-ODLFYWEKSA-N 474.491 3.997 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408644325 SMQXNHRQBXTGQV-SAZVYFARSA-N 476.504 3.794 0 40 JHAB COc1ccc(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 408659083 VNFSAQOVEBOKAO-IWQDNSMASA-N 478.932 3.784 0 40 JHAB 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)cc1C 408660132 LHNXWWBEKRCWSX-KLCOADPKSA-N 472.541 3.797 0 40 JHAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 408703387 QPOLUZAONNLFRT-UHFFFAOYSA-N 460.552 3.545 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1cccs1 409017199 LHQDSUMZCFDNRB-OXRZLYTFSA-N 474.991 3.522 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1C 409130030 IBFAQLVSZDZSDE-INIZCTEOSA-N 459.340 3.909 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3COc4c(cccc4OC)C3)ccc2C)cc1 590596603 MFUIXTBEFDXDMU-NRFANRHFSA-N 496.585 3.937 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCC(=O)O)ccc21 643573232 WHUNCJAKUXIWBF-UHFFFAOYSA-N 466.582 3.605 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc1OC 892098 LQSNDVCPWMRCQJ-UHFFFAOYSA-N 452.580 3.705 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1 2398804 VCSNQZGUMMNBJW-SFHVURJKSA-N 461.515 3.991 0 40 JHAB aggregator CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 3448293 DNTNWYNGZVYFRS-OAQYLSRUSA-N 494.594 3.746 0 40 JHAB COc1ccc(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1OC 4375130 SLIVLYWWPZBMFM-UHFFFAOYSA-N 458.522 3.664 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCCCCC2)cc1 6409327 IGDCDKHXJHTOMY-XMMPIXPASA-N 458.566 3.845 0 40 JHAB O=C(NCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(Br)cc1 8705275 XGLSZAJDDUUDLS-SFHVURJKSA-N 459.340 3.704 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](c1ccc(Cl)cc1)C1CC1 8751646 JSRRHACLJHOEAU-VXKWHMMOSA-N 478.998 3.682 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)c(N2CCCC2=O)c1 8778927 BFZRCFJKQIWQPD-UHFFFAOYSA-N 476.967 3.976 0 40 JHAB COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc1OC 8843875 KLHPNTNWHPTEFN-GOSISDBHSA-N 462.369 3.898 0 40 JHAB Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O 9123976 LAVOGKAPWBZYLM-UHFFFAOYSA-N 492.023 3.590 0 40 JHAB O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)NCc1ccc2c(c1)OCO2 9414908 NOQJNUPDVASYNI-UHFFFAOYSA-N 453.911 3.582 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 9581207 IJNLGCIVJMOQNK-UHFFFAOYSA-N 457.596 3.729 0 40 JHAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)C1CCCCC1 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466.629 3.561 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)nc2ccccc2c1=O 10027935 GFCSDBJWICVEQD-FUHWJXTLSA-N 480.590 3.891 0 40 JHAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(C[C@@H]4CCCO4)c4c3CCC4)sc2c1 10255348 UHGVHFBFQHTTPE-AWEZNQCLSA-N 456.593 3.560 0 40 JHAB C[C@H]1Oc2ccccc2N(CCC(=O)O[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)C1=O 10765439 JBSLJCWHGVTLCF-IAGOWNOFSA-N 471.579 3.945 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c(C)c1 12486160 VSQJUOHHDDFNFP-ATIYNZHBSA-N 489.572 3.696 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12773568 HYXBYDJISUUOJU-UHFFFAOYSA-N 484.597 3.688 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Cl 12877490 LGJKICDEUCIHJO-UHFFFAOYSA-N 494.013 3.624 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1 12896755 BCFLVHMYJFDLKS-UHFFFAOYSA-N 460.581 3.823 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H]1OC(=O)c2ccccc21 12912731 PTRSPELAKKOWOU-JOCHJYFZSA-N 472.563 3.889 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 13038014 LTAKZYOCTJANLW-IBGZPJMESA-N 455.624 3.634 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1 13098553 OYDBCJZUCKMHEB-HNNXBMFYSA-N 477.546 3.848 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13112438 CFCWWZROBDUXLR-UHFFFAOYSA-N 478.574 3.833 0 40 JHAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cccc(OC)c1OC)NC(=O)c1ccccc1 13575832 PFFZYKRKOUNDES-ZHZULCJRSA-N 476.485 3.820 0 40 JHAB O=C(NC[C@H]1CCCO1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 13857986 HMCSROSWXOPNCS-PDAYJYIUSA-N 478.548 3.992 0 40 JHAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cc(F)cc(F)c1 14245824 UZVKSUQHBZPVPP-UHFFFAOYSA-N 450.916 3.594 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(NC(=S)Nc3ccc(SC(F)F)cc3)C2=O)cc1 16308434 WQRBOGXBPOLVIT-IBGZPJMESA-N 452.508 3.679 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18088448 CPFPTKVDOSSGQS-LGVFNWMJSA-N 478.476 3.903 0 40 JHAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 18202057 LHWXTHVGXSWBFI-UHFFFAOYSA-N 450.601 3.584 0 40 JHAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)CC2)c1C 19868124 SOZLMSAZRSGGLC-UHFFFAOYSA-N 490.069 3.847 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(-n2ccc3nc(C)c(C(=O)OC)c(-c4ccccc4)c3c2=O)c1 19962834 KCOLWPZNSKUNGZ-UHFFFAOYSA-N 486.480 3.721 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007180 LZFUNSZCWUIKBM-OAQYLSRUSA-N 468.575 3.849 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(Br)c1 20017846 QAZZUZRERUYDSG-CQSZACIVSA-N 469.376 3.866 0 40 JHAB Cc1nc(-c2cccnc2)sc1C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 20033523 CSMXFGXJQGIETF-UHFFFAOYSA-N 456.593 3.618 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1OC 20236021 ONXLIWVXMKCNFQ-UHFFFAOYSA-N 484.530 3.544 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)C[C@H](N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)C2=O)cc1 20714290 ILOWQNVJGYIIMJ-NRFANRHFSA-N 487.434 3.682 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cccc(Br)c1 20802220 WOGGMRDYKILZTQ-OALUTQOASA-N 472.339 3.561 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccco3)nc2s1 21016856 KMXOXYMDDJIQGR-UHFFFAOYSA-N 452.492 3.552 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1C 22247346 TVVZCDPGVVYLAB-XMMPIXPASA-N 466.603 3.942 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 23465264 DKAZVABCACDECH-IBGZPJMESA-N 455.511 3.666 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)c2)cc1F 23968418 ZYNRJUPLXCVQQN-VWLOTQADSA-N 497.592 3.738 0 40 JHAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)CC1 24386116 NYSNDDKAQCTKGA-UHFFFAOYSA-N 497.592 3.617 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)OC)n(C)c3)nc3ccccc3c2=O)cc1 25054441 JKJBSLTYOXLUEQ-UHFFFAOYSA-N 492.557 3.640 0 40 JHAB Nn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccco1 25423252 CRMVYPDFWJJMLD-INIZCTEOSA-N 468.926 3.968 0 40 JHAB Cc1c(N2C[C@@](O)(c3ccc(Cl)cc3)[N+]3=C2CCCCC3)c(=O)n(-c2ccccc2)n1C 27525029 CDVFSGLKHPPJPN-RUZDIDTESA-N 451.978 3.788 0 40 JHAB O=C(NCc1cccnc1)C1CCN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)CC1 30654589 KJLXPUXHIKZVOG-UHFFFAOYSA-N 472.574 3.559 0 40 JHAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)O[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 32907121 LPQAWLRHFMDXJR-GOSISDBHSA-N 471.623 3.931 0 40 JHAB COC(=O)c1cc(CNC(=O)[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)ccc1OC 32999563 SOQKPNBHSLNNFV-JOCHJYFZSA-N 454.567 3.850 0 40 JHAB COc1ccc(C(=O)/C=c2\s/c(=C/c3ccc(F)cc3)c(=O)n2Cc2cccc(F)c2)cc1 33497301 LYBJZHZSJKOCDH-LUWDBDBNSA-N 463.505 3.737 0 40 JHAB CCCN(CC1CC1)C(=O)Cn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C\C(=O)C(C)(C)C 33584284 WSYCWVYYVMPIDV-WBWJRUQASA-N 486.703 3.505 0 40 JHAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccncc5)c(=O)n42)c2ccccc2CC3)cc1OC 34106106 BHNVZXSGQCVSHT-LMSRTUJASA-N 481.577 3.731 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCCSc3nc4ccccc4[nH]3)CC2)c1C 35349134 JJDWNLFBWLFVQM-UHFFFAOYSA-N 465.623 3.835 0 40 JHAB COc1ccc(OC)c2[nH]c(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3nccs3)cc12 35686269 GTGNMBQVIYZMRL-MRXNPFEDSA-N 450.520 3.621 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 44802695 XYDALBSIGCXVAV-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(N3CCN(Cc4ccccc4)CC3)nc2c1 49006469 BUUMTAAMIPCYCK-UHFFFAOYSA-N 486.547 3.693 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57429017 NJNRANUEAKXRPU-UHFFFAOYSA-N 455.486 3.541 0 40 JHAB CCOc1ccccc1OCCCC(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 58159298 VYFBTKKCFWNHCW-HSZRJFAPSA-N 466.626 3.700 0 40 JHAB O=C(Nc1cccc(CSc2ccccn2)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1 58168028 RYBBBKKGUYUMIX-UHFFFAOYSA-N 468.604 3.808 0 40 JHAB CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccccc3F)nc12 64587834 FTFDHHZDBKWKCS-UHFFFAOYSA-N 491.567 3.717 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3cccc(C(C)C)c3)CC2)c1C 67338096 GREBIMPFMVDDDE-UHFFFAOYSA-N 495.649 3.924 0 40 JHAB CC(=O)Nc1ccc(OC[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117078 DSIDKPWQJBKVIA-QHCPKHFHSA-N 468.575 3.584 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1cccc(C)c1 107991597 ROPGNKNAKTZQIL-VCHYOVAHSA-N 458.898 3.692 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218437536 GQXWLDLETVSCTR-MSOLQXFVSA-N 454.903 3.531 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)cc2)cc1 222696988 WPUMASOLFKNDAS-KRWDZBQOSA-N 452.532 3.853 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223044764 IEGHKXWWSALHOQ-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223174730 NEJWUOOUKWLCCI-QHCPKHFHSA-N 464.537 3.772 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1ccccc1Cl 223345544 RMDRCDFATVDRLG-UHFFFAOYSA-N 485.993 3.670 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223867754 HDRSGBFVDKJJQN-HNNXBMFYSA-N 490.387 3.923 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1C 223954739 RDPZSGKZFCSZMP-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB COc1ccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224066919 HMYYFHKFRNIBJC-SFHVURJKSA-N 470.566 3.567 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1 224258757 HFKJKTLPSGANGY-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1cccc(Cl)c1Cl 224767113 USEZTOXGGXHGIW-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 225168125 GAQYXFLRDVTVJO-UHFFFAOYSA-N 487.390 3.763 0 40 JHAB S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225908925 CQZGSSKPBUTXDQ-QFIPXVFZSA-N 495.697 3.649 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H]2c2cncc(-c3nccn3C)n2)cn1 257340484 ZGJAFLDHIIQEGU-HSZRJFAPSA-N 454.534 3.849 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260801850 QOKDXLCYLJQBJG-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CN(c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1)S(C)(=O)=O 408546109 CGJDEYFAACJIGD-QHCPKHFHSA-N 485.587 3.702 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408638625 CUSPZFCBHYODGC-RYGJVYDSSA-N 496.947 3.987 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)c(OC)c1 408701087 RBWVXVDGLQEAMG-SFHVURJKSA-N 476.595 3.875 0 40 JHAB O=C(CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O)Nc1ccccc1F 409214096 RAZDJRDDNFNTQF-VCHYOVAHSA-N 483.839 3.969 0 40 JHAB O=C1N/C(=C\c2cc(Br)cc(I)c2O)C(=O)N1Cc1ccccc1 409235202 YWKQCQXBSHWPRU-AUWJEWJLSA-N 499.102 3.852 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)ccc1Br 409356925 HJLFNNHARPKJQH-UHFFFAOYSA-N 492.374 3.686 0 40 JHAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 878497 SIEPGZXPDLCURS-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB Nc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1CC(=O)Nc1ccc(Cl)cc1 936008 GVHQOFQWSQYXGJ-UHFFFAOYSA-N 451.339 3.537 0 40 JHAB Cc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C 941697 LEEPLRMUFBBNCO-HSZRJFAPSA-N 456.498 3.693 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C1CCCCC1)OCO3 1375753 CSHYGFSRLOVRGC-UHFFFAOYSA-N 486.576 3.993 0 40 JHAB Cc1ccsc1/C=C(/NC(=O)c1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2048997 MNQLVIRPZJLBGX-MJWAHQGTSA-N 459.571 3.635 0 40 JHAB biogenic,in-vitro O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 2654528 JDPQBRJAJYUMJS-UHFFFAOYSA-N 458.923 3.614 0 40 JHAB O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1ccccc1F 3239694 PBORUPPPYAIVQF-HXUWFJFHSA-N 488.562 3.747 0 40 JHAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3320058 MMHQNUHVNMXQNC-UHFFFAOYSA-N 472.607 3.845 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O)c1ccccc1 3337861 WZHHRYXFVQPJCB-ADXZGYQBSA-N 496.567 3.596 0 40 JHAB Cc1ccc(-c2nc(COC(=O)CNS(=O)(=O)c3ccccc3Br)cs2)cc1 3431866 ZWCOHIKWDQDMRA-UHFFFAOYSA-N 481.393 3.903 0 40 JHAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 3459337 REKVUJUQFRXODH-UHFFFAOYSA-N 477.999 3.657 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1 8849153 CZZVFORAQULBIL-UHFFFAOYSA-N 479.540 3.863 0 40 JHAB CNC(=O)/C(=C/c1ccc(OCCOc2ccccc2OC)cc1)NC(=O)c1ccc(OC)cc1 8858230 BWGLPQRJKOPLRJ-NKFKGCMQSA-N 476.529 3.679 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)cc1 8884830 FEJCPGHSNRZZCL-HNNXBMFYSA-N 456.524 3.561 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)c(C)c1 8945001 PEJYQAIHOBYYEN-SFHVURJKSA-N 479.396 3.791 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2ccc(C)cc23)c1 8972282 JVHZBBCMKZLDJA-RGUAHJAXSA-N 455.580 3.530 0 40 JHAB biogenic C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1 9056442 WOZHWQSRRAOOCW-OAHLLOKOSA-N 458.515 3.916 0 40 JHAB COc1ccc2[nH]c(S[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)nc2c1 9191757 GZAAOFYXFBMJSR-FQEVSTJZSA-N 468.560 3.691 0 40 JHAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)cc4OC)s3)CC2=O)cc1 9199583 LEYCJRMRNKSVAU-HNNXBMFYSA-N 452.536 3.891 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303515 OMOHLXXLSRRTFD-HNNXBMFYSA-N 467.551 3.636 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3c[nH]c4ccc(Br)cc34)C2=O)c1 9323944 MBYHWQBMTNFYAE-QGMBQPNBSA-N 453.296 3.770 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(S(=O)(=O)c2cccs2)CC1 9349255 MPZRDIWECQQAOG-UHFFFAOYSA-N 498.655 3.868 0 40 JHAB COC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C 9350780 GKPPTJAHKFADMX-VBNYUODVSA-N 479.621 3.725 0 40 JHAB Cc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1 9397984 ZXNRUNQPPSGFKC-UHFFFAOYSA-N 486.977 3.947 0 40 JHAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1c(F)cccc1Cl)N2c1ccc2c(c1)OCCO2 9410929 GZIWXDYNGBILIB-DLBZAZTESA-N 468.959 3.525 0 40 JHAB C[C@@H](NC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1)c1ccccn1 9635442 GFZQGKOHNNNCLH-GOSISDBHSA-N 455.605 3.743 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 9638244 MZCFQIJFSMLODZ-QPPBQGQZSA-N 451.523 3.950 0 40 JHAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(c2ncccn2)CC1 9731527 FCDDUDANQSPBBA-UHFFFAOYSA-N 456.575 3.975 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 9742734 PWFAGZMOJWPBJM-KRWDZBQOSA-N 457.620 3.620 0 40 JHAB O=C(CCn1ccc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9779382 UFUJEQXMTYYKOX-UHFFFAOYSA-N 461.953 3.580 0 40 JHAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 9812892 JRIARDQABIZYPX-QGZVFWFLSA-N 473.554 3.884 0 40 JHAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9952885 FUIWPQCVMRFPOH-MRXNPFEDSA-N 450.568 3.631 0 40 JHAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C#N)cc2)c1 9972643 OCBGYRQXKCHDSF-DHIUTWEWSA-N 486.480 3.649 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccccc1 10277304 ABOOOQDDYXSMRR-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 10693199 PFJKDZHEIYXXSA-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB Cc1cc(SCC(=O)NCc2ccc(N3CCOCC3)nc2)c(C)cc1Br 11126239 NTOXDRKATCAKOZ-UHFFFAOYSA-N 450.402 3.706 0 40 JHAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1cccs1 12792959 LLLGTQZNGAJCNX-KRWDZBQOSA-N 490.478 3.875 0 40 JHAB COC(=O)c1cc(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(C(=O)OC)c1 12811129 HIXFTFVONUBJSS-PGKGYCAISA-N 470.566 3.556 0 40 JHAB CCOC(=O)c1sc2nnn(C[C@H](O)COc3ccc(Oc4ccccc4)cc3)c(=O)c2c1C 12849254 XINBIYWBRUDHIM-INIZCTEOSA-N 481.530 3.570 0 40 JHAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCc3cn[nH]c3)c2)cc1 12941316 WMAGNCIVKBDOFX-UHFFFAOYSA-N 476.558 3.744 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)Nc1cccc(Cl)c1 13038605 ACGDQLYXGUMYHZ-UHFFFAOYSA-N 496.338 3.957 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccc(Cl)cc2)CC1 13040777 XKKSDPLKKFKQKT-UHFFFAOYSA-N 482.433 3.736 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1 13057898 JJSZYENGWJYATM-UHFFFAOYSA-N 465.641 3.735 0 40 JHAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 13063459 GZASPHNUKKDSSJ-IBGZPJMESA-N 459.325 3.844 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](c4ccccc4)C3)cc2)C1 13084539 RGRXHGKXKIGXEX-TZIWHRDSSA-N 462.637 3.676 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13401321 RBSJGTVPFHUUAG-KRWDZBQOSA-N 471.539 3.806 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2CCC(C)C)N2CCN(c3ccccc3F)CC2)c1 13505383 DOXBBUJPYNLAFK-XMMPIXPASA-N 468.577 3.787 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506626 UWIRYRFOVOGZGD-DEOSSOPVSA-N 479.533 3.753 0 40 JHAB CCCCN1C(=O)/C(=c2\sc3nc(-c4ccccc4C)nn3c2=O)c2cc(Br)ccc21 13757880 MGNSBLRDYKIQTO-HNENSFHCSA-N 495.402 3.954 0 40 JHAB COc1ccccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 13899786 CMJACODXRXWDKC-HDLCADABSA-N 453.494 3.883 0 40 JHAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14181132 CFAQMWMRVZQIJD-UHFFFAOYSA-N 474.586 3.889 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(I)cc2F)c1 14271038 XRHKMYSQFMIARU-UHFFFAOYSA-N 460.268 3.574 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)CCOc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1 14697673 OFDCPHMCYJMIMA-UHFFFAOYSA-N 488.588 3.860 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 16806615 YITDNORCJRJUIA-CBZJRKILSA-N 458.514 3.655 0 40 JHAB biogenic CC(C)n1cc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839055 FPHVDFFFMAPHCP-BUHFOSPRSA-N 495.583 3.718 0 40 JHAB Cc1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 17135400 IPLUIKGWKIGUAT-KRWDZBQOSA-N 450.520 3.920 0 40 JHAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 19882118 MNOYZCPFFYKJPT-HSZRJFAPSA-N 498.963 3.731 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N[C@@H](C)c1ccc(Br)cc1 20015673 SBJNLIAKHPEJQL-LBPRGKRZSA-N 475.792 3.609 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1 20021753 BRDDWXTZPKIARX-HNNXBMFYSA-N 469.401 3.700 0 40 JHAB O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 20112329 LOMJJHHBELHKBG-UHFFFAOYSA-N 459.370 3.991 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCC(=O)N5CCCC5)ncnc4c23)CO1 20171607 OCILQZCMJIOUSS-UHFFFAOYSA-N 499.662 3.642 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)c1 23919989 DTPSODQSLGSRPO-SFHVURJKSA-N 493.662 3.886 0 40 JHAB NS(=O)(=O)c1ccc(CCC(=O)OCc2cc(-c3ccc(Cl)cc3Cl)no2)cc1 26266601 SPWDIUYUZOHLCF-UHFFFAOYSA-N 455.319 3.972 0 40 JHAB COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=CNN32)ccc1OCc1ccc(Cl)cc1Cl 27563738 IZEJQTBHPHUJEG-IBGZPJMESA-N 460.321 3.600 0 40 JHAB CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2ccsc2c1=O 27829035 KAARVZAUDAAVGJ-MRXNPFEDSA-N 457.577 3.705 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)c1nnc(-c2ccccc2)o1 28807463 VMTPOFIAVDRZKN-HNNXBMFYSA-N 454.442 3.846 0 40 JHAB O=C(Cc1csc(-c2cccs2)n1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 31043290 ICIZNEOANKQWQS-UHFFFAOYSA-N 457.606 3.870 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 32943438 VKUHKEJIMVNJLY-UHFFFAOYSA-N 493.541 3.958 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2sc3nc(CSC)[nH]c(=O)c3c2C)N2CCCC2)c1 32988469 FLQITRISQHDTRL-QGZVFWFLSA-N 472.636 3.732 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)NCC1CCCCC1 33499083 PWRFXQUUUPUNMR-LJQANCHMSA-N 484.618 3.675 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 36086263 HUSVNHXBELVUJP-KDOFPFPSSA-N 454.976 3.779 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1F 41077483 AEYQJDKLVVABSH-UHFFFAOYSA-N 496.543 3.754 0 40 JHAB CN(Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 48311340 OCDYQWUQAASOJS-UHFFFAOYSA-N 470.513 3.762 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)c1 67694910 WNHXPVGYNLRKSW-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)cc1 95541050 SOJBSDGEWDXCBU-UHFFFAOYSA-N 466.485 3.558 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccnc6)[C@H]45)[C@@H]3C2=O)cc1 100902133 TVTGEORQWNVVGJ-IPOQXWOTSA-N 475.595 3.818 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c2ccccc12 222622327 JYNNASDRXIWONS-NRFANRHFSA-N 470.547 3.593 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 222840438 QJYJHMDKTFQUEB-QFIPXVFZSA-N 456.583 3.977 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 222890021 UIPJEGLEIUYJLL-UHFFFAOYSA-N 487.622 3.943 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 222938257 ABZQOBIZNCLGOS-UHFFFAOYSA-N 487.622 3.581 0 40 JHAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1C 223154862 LUGCPGFKEGCCFV-LOSJGSFVSA-N 461.635 3.794 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc(OC)c1)S(C)(=O)=O 223725180 CFHOGUDYWDGRNF-NRFANRHFSA-N 462.612 3.733 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 223783827 VZAQDDJJKLWBJJ-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224202038 CAQMFZYRUILSOG-QFIPXVFZSA-N 487.666 3.585 0 40 JHAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224398936 PIDUFSOLPCXXIW-FQEVSTJZSA-N 474.623 3.947 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224826773 OJLGWUGRZGIKFW-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225065654 UUSCRYKGBAQWGS-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1C 225431079 INOSYCCPFHVAFW-CQSZACIVSA-N 480.999 3.806 0 40 JHAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(C)cc1 225568029 RLCFRIJZRBIONU-DNQXCXABSA-N 463.607 3.839 0 40 JHAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc21 225690208 QCXRUCJKWDZVCP-UHFFFAOYSA-N 481.599 3.856 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)no1 226060692 AIMLQTNCEXZDNV-UHFFFAOYSA-N 476.986 3.838 0 40 JHAB CCn1cc(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c(=O)c2cc3c(cc21)OCO3 230278586 HJDYTPQRSBDNJD-LEEZHDJYSA-N 475.589 3.785 0 40 JHAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CC[C@]3(C2)CN(c2ccccc2)C(=O)O3)CC1 257201471 AHVHNSCTUFLNKV-SANMLTNESA-N 451.542 3.708 0 40 JHAB COCc1cccc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)c1 257219689 DHSJIEWEOLOZGX-URXFXBBRSA-N 486.996 3.645 0 40 JHAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1 260813785 TZPKLUFCHNXZGQ-JOCHJYFZSA-N 499.677 3.588 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)C2)cc1 260907955 UWTKQZXDDJDVHJ-NRFANRHFSA-N 469.607 3.661 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 408624447 QHJKYHNVLDLJCZ-UHFFFAOYSA-N 493.796 3.994 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c(C)c3)CC2=O)c1 408672634 VRFJYGIIIKHOPG-HPVGEICNSA-N 496.563 3.819 0 40 JHAB CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1S(=O)(=O)NC(C)C 408700633 JFOYKJHNLIVCKO-UHFFFAOYSA-N 499.555 3.753 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409355388 CYRGHQLAODQDPS-GNDWGAAVSA-N 462.019 3.585 0 40 JHAB O=C(c1cccc(F)c1)N1CCO[C@]2(C1)C(=O)N(Cc1cccs1)C[C@@H]2c1ccccc1 585106959 MGELOIQUMMQEAC-RDGATRHJSA-N 450.535 3.925 0 40 JHAB N[C@@H](Cc1ccc(F)cc1)C(=O)NCC1CCC(c2ccnc(Nc3ccc(F)cn3)n2)CC1 585169389 UHIRIUKMOYALPO-NGICGMGXSA-N 466.536 3.853 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCc1nc(-c2c(F)cccc2Cl)no1 604418883 RGWSBAKNPLQMGT-XTIXSBCISA-N 484.915 3.688 0 40 JHAB CCN(CC)CC(=O)Nc1cccc(NC(=O)c2oc3ccccc3c2CS(C)(=O)=O)c1 1534905946 DNWHAHXRBQQFOT-UHFFFAOYSA-N 457.552 3.510 0 40 JHAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC 1018616 KUVTUCJQTZAPIM-WWNSAXIVSA-N 458.330 3.844 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1441187 IVBKTJZBUGUBGK-OAQYLSRUSA-N 473.485 3.790 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)cc1OC 2925073 LWAVTEQCYXALPD-UHFFFAOYSA-N 475.636 3.972 0 40 JHAB O=C(Nc1ccc(Br)cc1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 3007635 FIQCHHXCEOQJJO-UHFFFAOYSA-N 454.324 3.848 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1nc(-c2ccccc2)cs1 3277997 PUQFJEQYRFTKLY-LJQANCHMSA-N 475.526 3.926 0 40 JHAB COc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3ccccc3c2=O)cc1OC 3303467 YXSPJTSAJMUWMQ-UHFFFAOYSA-N 479.533 3.951 0 40 JHAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(S(=O)(=O)C(F)F)cc1 3553985 KWOFDHXQRXTJLP-UHFFFAOYSA-N 463.531 3.950 0 40 JHAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 3593420 KIAYWYJJMAJTNK-SFHVURJKSA-N 481.144 3.617 0 40 JHAB CC(C)C[C@@H](NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 5023329 GFHCAHUZQJBAMZ-NHCUHLMSSA-N 458.580 3.830 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6014836 IOQFOQKGULBHPF-UHFFFAOYSA-N 496.566 3.912 0 40 JHAB Cc1c(C(=O)O)c2cc(NS(=O)(=O)c3ccccc3)ccc2n1S(=O)(=O)c1ccccc1 6142905 HGVSFXDGDBJBTA-UHFFFAOYSA-N 470.528 3.686 0 40 JHAB CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccc(Cl)cc2)n(C)c(=O)n3C)CC1 8594480 PSHNGYJOQAXWDU-UHFFFAOYSA-N 470.957 3.562 0 40 JHAB COc1ccc(N[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1 8685163 JPGMGZAZRXELLY-CQSZACIVSA-N 453.461 3.998 0 40 JHAB COc1ccc(Cn2nnnc2SCc2nnc(-c3ccc(Br)s3)o2)cc1 8768682 BTEOJMSPUXEBBW-UHFFFAOYSA-N 465.358 3.896 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O)C12CC3CC(CC(C3)C1)C2 8888013 VLXIXSFNUUMPPU-UJTQGBMCSA-N 488.426 3.937 0 40 JHAB CSc1ncc(Br)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)n1 8915217 CUIDVEVUNARPKS-JTQLQIEISA-N 497.440 3.672 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)cc1 9166408 MBDBRMDJANCUID-UHFFFAOYSA-N 474.546 3.869 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1 9168023 FANCKWXBSXQZGR-UHFFFAOYSA-N 462.568 3.912 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)nc2ccccc2c1=O 9284811 VPUPILXTCVJEMP-QFIPXVFZSA-N 487.581 3.803 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303542 DJVCSPKFDBRIRP-ZDUSSCGKSA-N 487.969 3.981 0 40 JHAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1 9390816 XMFZCSRFRDWZMO-AWEZNQCLSA-N 474.970 3.903 0 40 JHAB CCN(C(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 9454057 XJLMHBBCBQKDGZ-MSOLQXFVSA-N 485.558 3.697 0 40 JHAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9468814 UNQNVFULIYCDQM-UHFFFAOYSA-N 478.979 3.946 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c1 9499073 FSOABMNTEVHCLM-LXFBAYGMSA-N 487.556 3.988 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCCCC1 9613468 MNXBQIOKEXNMOX-UHFFFAOYSA-N 479.407 3.977 0 40 JHAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCC(C(=O)N2CCCCCC2)CC1 9620323 CORKVJCDLVOPSK-UHFFFAOYSA-N 478.618 3.766 0 40 JHAB O=C(Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 9704255 ZDYICJHWYCMKRW-UHFFFAOYSA-N 452.532 3.681 0 40 JHAB COc1ccccc1N1CCN(C(=O)COCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 9721023 GTVIKTMITFABQU-UHFFFAOYSA-N 475.545 3.791 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9740799 GNEKVAVJVCUUJS-IBGZPJMESA-N 457.932 3.874 0 40 JHAB COc1ccc2nc(NS(=O)(=O)c3ccccc3)c(Nc3ccc4c(c3)OCCO4)nc2c1 9858040 KTYBWJBNHGXPQY-UHFFFAOYSA-N 464.503 3.954 0 40 JHAB CC(C)Cn1c(S[C@@H](C)C(=O)NC(=O)NC2CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 10534470 KJHXZZBJZCWQHO-STQMWFEESA-N 462.641 3.708 0 40 JHAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(I)cc2)c1 10868664 SIZHQTXUFMRBCB-XCVCLJGOSA-N 467.259 3.504 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCc1ccc2c(c1)OCO2 12390105 AGLFPOPHBHDAFB-QFIPXVFZSA-N 476.558 3.887 0 40 JHAB CCCCCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCOCC2)c2ccccc23)cc1 12419865 FOXQJRBHHIKDQM-SANMLTNESA-N 481.618 3.825 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1)N(C)C 12521301 SBGRRXPKDNBZLN-QHCPKHFHSA-N 485.581 3.976 0 40 JHAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 12790622 NQECDHWXIGZHDR-LJQANCHMSA-N 459.579 3.747 0 40 JHAB CNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12804775 YCADUSGZGCZJMT-UHFFFAOYSA-N 453.568 3.530 0 40 JHAB COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)C(C)C)cc1 12888160 WVOFZTZNFYAKPR-BKSPAHHJSA-N 481.618 3.501 0 40 JHAB biogenic COc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCCC[C@H]1C 12891670 LEKHNMPDHZPOJF-HXUWFJFHSA-N 485.650 3.784 0 40 JHAB O=C(c1ccc(Br)s1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12935786 SZNXZSMDOZGQEF-UHFFFAOYSA-N 455.399 3.888 0 40 JHAB O=C(COc1cccc(Br)c1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 12999279 AHYFATKCRRWQPO-UHFFFAOYSA-N 491.773 3.876 0 40 JHAB Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(-n3nc(C)c(C)c3C)nn2)CC1 13009388 ZLVYZCWMIPQYCD-UHFFFAOYSA-N 468.627 3.530 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCSc4ccccc43)c2)CC1 13110011 BKRCKFSAPUHMIO-HXUWFJFHSA-N 480.055 3.633 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCSc4ccccc43)CC2)cc1 13112442 DGTFEOVGUAFVGS-OAQYLSRUSA-N 458.605 3.643 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13114740 PTGGJGOLERNAAU-AWEZNQCLSA-N 481.906 3.640 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)cc2)cc1C 13165234 TZVHQAVKRULSBU-UHFFFAOYSA-N 491.613 3.839 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCCC3)c(=O)[nH]c12 13496079 XSNGKLUAGXOZHA-DEOSSOPVSA-N 472.549 3.565 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1Cl 13580750 WJIHOGJDINFDMH-CYBMUJFWSA-N 456.923 3.536 0 40 JHAB Cc1c(CC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 13624624 ZURKVKIXJVAXNC-KRWDZBQOSA-N 463.511 3.792 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 14086447 AVUBYUQQBRDZSZ-LADGPHEKSA-N 484.597 3.810 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 14165104 AGMAKNGMJUZLAG-ZEQRLZLVSA-N 471.557 3.830 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 14171493 SESBTOJBHIWYGP-UHFFFAOYSA-N 458.547 3.784 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 15737527 HRJOCJOJZOXDSL-SCUMNGBJSA-N 467.031 3.696 0 40 JHAB CN(C)[C@H](CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1Cl 15787824 BEPUBYGHSNVVNF-JOCHJYFZSA-N 459.999 3.581 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959270 FKJSGNLOBVBLTD-YDXRHMNESA-N 479.580 3.509 0 40 JHAB biogenic CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 16012321 SBUHXOXFWDEFOA-PBWVOLNLSA-N 476.385 3.672 0 40 JHAB Cc1ccc(N(CCCC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1C 19934071 VUQWSVDYPCQRPU-UHFFFAOYSA-N 454.596 3.660 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1)c1ccccc1 20245739 PDPBDPXZGPCDSV-GOSISDBHSA-N 480.590 3.673 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(Cl)c1 20455744 BFGIIULNFXBWKO-CQSZACIVSA-N 456.973 3.618 0 40 JHAB COc1ccc(-c2csc(CN3CCN(C(=O)Cc4ccc(OC)c(OC)c4)CC3)n2)cc1 21688035 WTYXVDGBFAPKMQ-UHFFFAOYSA-N 467.591 3.723 0 40 JHAB CCCCCN(C(=O)CN(C)S(=O)(=O)c1cccs1)c1nc(C)c(C(=O)OCC)s1 22135128 QAUGUTRDNGAZAN-UHFFFAOYSA-N 473.642 3.534 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 22512518 HSHOAGVYELJROT-INIZCTEOSA-N 450.988 3.768 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCN(Cc4nnc5n4CCCCC5)CC3)cc(-c3ccccc3)nc21 24528763 JBLLYWSYMSJALC-UHFFFAOYSA-N 498.635 3.955 0 40 JHAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1C[C@H](C)O[C@H](C)C1 25526711 WIJWIVGXBNHGHG-GASCZTMLSA-N 467.385 3.808 0 40 JHAB Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(C)c12 31659801 KXBKNYGEGAMTGH-UHFFFAOYSA-N 489.542 3.564 0 40 JHAB CC(C)(C)OC(=O)N1CCN(C(=O)Cn2c(COc3ccccc3)nc3ccccc32)CC1 32898816 CIWWFXSIZBSZDZ-UHFFFAOYSA-N 450.539 3.695 0 40 JHAB Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1 33000491 UXWFRDPTOSIJQK-UHFFFAOYSA-N 463.603 3.778 0 40 JHAB CC(C)[C@@H](NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 35307512 RKGKFUGOBOUJJQ-RUZDIDTESA-N 466.582 3.511 0 40 JHAB CC[C@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 35388183 RJXDNZBMICLCRL-RTBURBONSA-N 497.583 3.710 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)CC1 36801463 TVJPGYPAMYUTCV-KRWDZBQOSA-N 498.605 3.877 0 40 JHAB Cc1ccc(C)c(N2N=C(C(=O)Nc3ccccc3S(=O)(=O)N3CCCCC3)CCC2=O)c1 40150661 MWAVMNKQZJPGBH-UHFFFAOYSA-N 468.579 3.600 0 40 JHAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cccs1 40157302 YJACOXNYDBNCGL-IBGZPJMESA-N 478.636 3.824 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44872607 NCFUUPJGOUILDW-DEOSSOPVSA-N 457.640 3.760 0 40 JHAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc2c(c1)OCO2)C3 54278263 SCXZWNNNBBVPSP-UHFFFAOYSA-N 465.502 3.986 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291530 RUAGKLRDQZKNFW-UHFFFAOYSA-N 496.564 3.787 0 40 JHAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C3=C2C(=O)OC3)cc1 71326848 JESKWFQOELWTEF-LJQANCHMSA-N 488.363 3.687 0 40 JHAB COc1ccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)C)no4)cn3)c2C)c(OC)c1 71768684 NEOFNEMWAKXNOE-UHFFFAOYSA-N 462.510 3.696 0 40 JHAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3c(ccn3CCN(C)C)c2)cc1 78718393 BASYEIGXYKYLTO-UHFFFAOYSA-N 450.568 3.771 0 40 JHAB COc1cccc(-c2cccc3c([C@@H]4CN(S(=O)(=O)c5cccs5)CCO4)ncn23)c1 96155866 FMMVWPIUOLRETM-FQEVSTJZSA-N 455.561 3.834 0 40 JHAB COc1cc(Br)c(/C=C2/N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)cc1OC 96635111 RFQXIRWXJWLONS-MKMNVTDBSA-N 478.295 3.837 0 40 JHAB Cc1csc(=O)n1CC(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96865459 XLWQKRODWPTBNO-ZRVRQXATSA-N 481.530 3.771 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CCc4ccccn4)CC3)C2=O)cc1 100205915 VCDLMSXSJOXOJX-RUZDIDTESA-N 464.610 3.533 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCc2cc(Br)ccc21 109236245 ZDZRYYRQYZQRBQ-HNNXBMFYSA-N 467.360 3.578 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 222645152 MOESBTLIUYHBEY-IBGZPJMESA-N 496.585 3.849 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccccc1 223137822 DSCOUVSSNTYBOR-CLJLJLNGSA-N 475.662 3.853 0 40 JHAB Cc1ccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1Cl 223680134 OFLPQPZLTYJGFW-UHFFFAOYSA-N 453.004 3.907 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223697927 ROBKLPRTKAPZOT-SFHVURJKSA-N 494.057 3.783 0 40 JHAB Cc1cccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)c1C 223799386 YUHWYXRSSUTGLJ-UHFFFAOYSA-N 452.576 3.832 0 40 JHAB C[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224315655 QUYSEILRGKPTCK-LJQANCHMSA-N 468.575 3.587 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3)Oc3ccc(C)cc32)cc1 224504584 QFAYSNAZADETQC-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 224531954 SXLVUZIRKWCROF-UHFFFAOYSA-N 487.666 3.934 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225146764 IYUHHUVRSZNKHN-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225571217 DOVKLTLZFCIQCO-LJQANCHMSA-N 494.057 3.683 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](Cc4ccccc4)NC(C)=O)CC[C@@H]3O[C@H]21 257251855 JSNQWYPWTZWORZ-DLBXBJKMSA-N 492.616 3.908 0 40 JHAB Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)C2)cc(C)c1Cl 257271345 MXXXGUGCKIKDSN-SANMLTNESA-N 488.028 3.767 0 40 JHAB CC1(C)CCC2(CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)CN1S(C)(=O)=O 257287161 POTOWUKXDUBDQF-UHFFFAOYSA-N 461.550 3.560 0 40 JHAB CCCn1cnc2sc(C(=O)N3[C@@H]4CN(C(C)=O)[C@@H]5CCCC[C@H]3[C@]5(C)C4)c(C)c2c1=O 257296142 RBKRZXQPHRUJCC-ZBLHWPFVSA-N 456.612 3.571 0 40 JHAB CC1(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 257372933 SMULILOLKTXITO-FGTHLFOGSA-N 474.007 3.743 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260855913 FXFILOWPZYTFEQ-GOSISDBHSA-N 494.057 3.612 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)CC1=O 408639068 FBBGKAQSHNAUMT-GMOOFBKXSA-N 496.563 3.765 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1OC 409103339 WDLZEWUEESDBLB-JDCXBEBJSA-N 496.032 3.766 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c1OCC(=O)O 409344522 JOGOIXILUVYDRB-YBFXNURJSA-N 484.530 3.957 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 409348085 OZNPKTBONLWXGU-BLLLJJGKSA-N 470.426 3.839 0 40 JHAB O=C(N[C@@H]1CCc2cc(F)ccc21)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 508206350 OWQOSWVJUGRCSJ-XMMPIXPASA-N 450.535 3.990 0 40 JHAB Cc1c(C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)sc2nc3n(c(=O)c12)CCCCC3 521245199 SRXOURQZRLNLMR-UHFFFAOYSA-N 490.629 3.934 0 40 JHAB COc1ccccc1NC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 895595 ZQHNYVPJSKLMIT-SFHVURJKSA-N 483.590 3.932 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1339291 JOBMWSIEZZQWPQ-DEOSSOPVSA-N 473.464 3.847 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)s1 2074541 VAPWRUCQACPAMJ-UHFFFAOYSA-N 451.581 3.728 0 40 JHAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c2ccccc2N1 2626850 SMFBKQJAWVCWTP-UHFFFAOYSA-N 499.552 3.800 0 40 JHAB aggregator CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OCCOC)ccc1OCc1ccccc1 2668109 XMMRROLPFDHRLU-QFIPXVFZSA-N 456.564 3.647 0 40 JHAB CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O 2967002 PMPYCZLZXOEHRU-HXUWFJFHSA-N 462.575 3.958 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)cc1 3334863 GOPWOGAPGRYZPQ-FYJGNVAPSA-N 488.924 3.849 0 40 JHAB COC(=O)[C@H](Cc1ccc(O)cc1)N/C=C1/C(=O)N(c2ccc(C)c(C)c2)C(=O)c2ccccc21 3419011 ZBBLYXBSVWIHJE-WWNGRIQCSA-N 470.525 3.911 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCSc4ccc(F)cc43)C2=O)c(C)n1C[C@H]1CCCO1 3491526 KKLUPQQDUANVJJ-MZNJEOGPSA-N 471.554 3.549 0 40 JHAB O=C(O[C@H]1CCOC1=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 6343442 NQCPFBVVSNJMER-HNNXBMFYSA-N 463.817 3.632 0 40 JHAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)N[C@H]1CCS(=O)(=O)C1 8684941 AMNUJKRUNJBERI-SFHVURJKSA-N 474.538 3.515 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)n2C)c1 8718378 WNJMHUFUTPVXAT-GFCCVEGCSA-N 471.608 3.507 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C(=O)c1cccnc1 8834598 WIEHUQCFTMTRQF-UHFFFAOYSA-N 457.511 3.856 0 40 JHAB C[C@@H](OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 8883855 AGCSOTJCWRZJEI-GHMZBOCLSA-N 465.255 3.983 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2ccc(Cl)cc2)cc1 8927301 GOQCXBAIWCROLC-LJQANCHMSA-N 473.982 3.863 0 40 JHAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1 9125377 RUQXXVPMTAONHQ-HXUWFJFHSA-N 452.561 3.616 0 40 JHAB COc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc(Cl)c1OC 9252613 GIGXQHCZWYPEOY-UXHICEINSA-N 468.941 3.590 0 40 JHAB Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)NC1CCCCC1 9262968 XHGKCSLXRFPLTB-UHFFFAOYSA-N 455.506 3.556 0 40 JHAB CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)N2CCc3ccccc3C2)n1CC 9263666 LWHYMSRVCNLMIF-UHFFFAOYSA-N 463.607 3.719 0 40 JHAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)c1 9312399 CBXIBJVSMATMPF-UHFFFAOYSA-N 478.603 3.908 0 40 JHAB CCN(C(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1cccc2ccccc12 9373665 SXVAXRCBHRNESF-UHFFFAOYSA-N 497.642 3.710 0 40 JHAB C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](C)c1ccccc1 9450101 YVEPPTDVXKZWJT-SPEDKVCISA-N 451.567 3.731 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)Nc4cccc(C(=O)NC5CC5)c4)c(=O)c3s2)cc1 9463412 FOPPKLWKFDWURB-UHFFFAOYSA-N 474.542 3.665 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C3=CCCCC3)C3CC3)C2=O)cc1 9494133 ODZDOBWJXCEHAI-UHFFFAOYSA-N 489.572 3.948 0 40 JHAB Cc1ccc(C(=O)N[C@H](C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)C(C)C)cc1 9612738 RHMABYXOTSPVMY-URBQWANRSA-N 483.565 3.741 0 40 JHAB CCc1nc2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 9714801 FXZSVGXQZQANFX-UHFFFAOYSA-N 470.595 3.811 0 40 JHAB COc1ccc(C[C@@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)C3CCCCC3)C2=O)cc1OC 9737460 QMROSCBMAVMJPO-HHHXNRCGSA-N 479.577 3.923 0 40 JHAB CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 9779848 UFPYQHBKHAJFLV-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)C2)cc1 9782819 RYIBAHNQBGTYLL-QGZVFWFLSA-N 472.563 3.776 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1cc(OC)ccc1OC 9789006 NRQWMEYCRXPZTQ-UHFFFAOYSA-N 498.605 3.812 0 40 JHAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1C 9950180 ZMETXCXYMQCTQC-JTQLQIEISA-N 467.448 3.593 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)Cn3c(-c4cscn4)nc4ccccc43)CC2)c(F)c1 9969049 PSKKERYJBCWBOQ-UHFFFAOYSA-N 463.538 3.850 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 10025722 UQNQSJDHAARJLT-VWLOTQADSA-N 486.634 3.793 0 40 JHAB COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1 10220741 JCEZNQOJTXZTEW-UHFFFAOYSA-N 463.559 3.647 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(C)cc2Br)cc1 10368571 PLXJKKGAMJDGDY-UHFFFAOYSA-N 455.374 3.806 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)cc2)C1 11916069 GECMSLJOZPNGID-INIZCTEOSA-N 483.546 3.786 0 40 JHAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 12416549 MCAXUFPUGAEIJW-QFVBLGFASA-N 487.606 3.944 0 40 JHAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@H]2CCCO2)cc1)N1CCOCC1 12438468 FUDNNNICKQNVIZ-AGHKFTSRSA-N 485.631 3.649 0 40 JHAB NC(=O)c1ccc(NC(=O)COc2c(I)cc(Cl)c3cccnc23)cc1 12549420 LKQHHEYMICWXCX-UHFFFAOYSA-N 481.677 3.609 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 12607873 IDFXMVMHNPVJJG-UHFFFAOYSA-N 460.494 3.974 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(c2ccccn2)CC1 12661105 ZYDSDABSGLEDEH-UHFFFAOYSA-N 450.564 3.748 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1 12702096 YDAFWEPCUZIODH-QFIPXVFZSA-N 491.617 3.888 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 12785522 YSDRYLDLDOZIFU-LLVKDONJSA-N 494.620 3.695 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3ccsc3)n2)cc1OC 12932662 QHELHBWOUKFTHK-QGZVFWFLSA-N 480.575 3.858 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)c(OC)c1 13563346 JAHFAZAWZYBDNV-FQEVSTJZSA-N 468.575 3.574 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc(OC)c1OC 13567295 XMXGGPHVFQYNIP-INIZCTEOSA-N 467.547 3.871 0 40 JHAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 13677803 FZSYCTYSAWMAKC-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)NC(N)=N[C@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 13688087 OMGCEXFUZSETOU-VWLOTQADSA-N 485.540 3.986 0 40 JHAB CC[C@]1(c2ccccc2)C(=O)N(C(=O)c2ccccc2)C(=O)N(C(=O)c2ccccc2F)C1=O 13810690 CVPDGVJRURLPSQ-SANMLTNESA-N 458.445 3.945 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 14017853 GQWCPASXDHWVRI-UHFFFAOYSA-N 490.944 3.764 0 40 JHAB COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCCC[C@H]1C 14180480 WPOWEJZSEGXYDY-HXUWFJFHSA-N 496.633 3.775 0 40 JHAB O=C(c1ccc(F)cc1Cl)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15972855 XFBFAKKZDVRWPT-UHFFFAOYSA-N 460.962 3.614 0 40 JHAB Nc1nonc1C(=O)NCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 16385011 GDXWISDBMHKDOH-UHFFFAOYSA-N 470.744 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccccc2)cc1 20456473 NRPJYWIJBFACKG-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB CCOc1ccc(CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OCC 21730769 LTDZBRYCDJQLPY-UHFFFAOYSA-N 455.580 3.910 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1ccc(Cl)cc1Cl 22517850 GMJQTNIXMXAXNK-UHFFFAOYSA-N 459.351 3.804 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCN(Cc2ccccc2)CC1 22928802 VVEUSJFOWNBBST-XMMPIXPASA-N 464.614 3.743 0 40 JHAB CCCn1c(=O)c2cc(F)ccc2n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc12 23126667 MKPZHZMWSRUVMP-UHFFFAOYSA-N 453.499 3.527 0 40 JHAB CNC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1 23687404 PSQHBFMAHHKTDU-UHFFFAOYSA-N 457.939 3.777 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 23967851 KOTWCUZTCIHSIM-MZNJEOGPSA-N 464.547 3.629 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1)c1cnn(-c2ccccc2)c1 25756338 XHMSNIKZOWQZIP-UHFFFAOYSA-N 464.572 3.933 0 40 JHAB COc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)no2)cc1 27991948 MNHBUKCPUWBQFM-KRWDZBQOSA-N 460.939 3.833 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(=O)c3cc(C)ccc3o2)CC1 32848131 XYYBNHCQAMGXFT-HSZRJFAPSA-N 468.937 3.817 0 40 JHAB CCOc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)cc1OC 32878922 DXBNVLJXUKZHCG-FQEVSTJZSA-N 465.472 3.832 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 33413553 HSWSQBJIWFETNB-HMAPJEAMSA-N 478.551 3.542 0 40 JHAB COc1ccc([C@@H]2Nc3nnc(C(F)(F)F)n3[C@@](C)(O)[C@H]2C(=O)Nc2ccc(F)cc2)cc1 35529764 GIXJDHHHAQYDMV-GUXCAODWSA-N 465.407 3.531 0 40 JHAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 40388921 XPTCASQGILNLQU-PWSUYJOCSA-N 483.878 3.743 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1cc(F)cc(F)c1 57473163 FOLXVCTYLDTPBF-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)N[C@H](C)CCc3ccccc3)c2=O)ccc1F 57494521 PEFIFWNPAUFLAQ-QGZVFWFLSA-N 465.550 3.799 0 40 JHAB CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)C1 62575399 JADSVPVEQUWCLX-WINIVTDRSA-N 498.624 3.529 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)N1CCc2ccccc21 67291180 YAPPSGUGYSCPSG-UHFFFAOYSA-N 471.538 3.855 0 40 JHAB COc1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1Cl 67300531 BQXVDZMNYWVTBD-UHFFFAOYSA-N 462.333 3.708 0 40 JHAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)CC1 68822475 OOHWHJNJULTYGP-QGZVFWFLSA-N 499.612 3.996 0 40 JHAB C[C@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 96306433 GEKAMOPOHUUNNE-AWEZNQCLSA-N 498.356 3.634 0 40 JHAB COc1cc([C@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1 96318849 YFNWUOJJUKBOHC-MBSDFSHPSA-N 487.555 3.807 0 40 JHAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)n2C 100821036 QGYIHMXBOAGJOT-MTLKIYMJSA-N 459.593 3.553 0 40 JHAB COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 101148336 MDFLMIAVBBVGBU-TZRRMPRUSA-N 488.496 3.542 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 139114594 WTXAOVYVINJLOS-UHFFFAOYSA-N 497.548 3.749 0 40 JHAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223626831 IGTJZCUIOVUQDL-WOJBJXKFSA-N 457.397 3.990 0 40 JHAB CCCOc1ccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1 223708758 IFVKGRAVPAEPMB-UHFFFAOYSA-N 462.612 3.734 0 40 JHAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 223999553 OZOYMNBSAGFZPV-QHCPKHFHSA-N 452.532 3.736 0 40 JHAB COC(=O)CSc1nnc(NC(=O)COc2ccc3ccccc3c2Br)s1 224684619 XEYZSUXGTMFPDR-UHFFFAOYSA-N 468.354 3.736 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2)cc1OC 225106359 CZGAETOPQPWBJP-SILNSSARSA-N 452.532 3.731 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225221406 ZESSUUFEFZYKKA-VQTJNVASSA-N 491.629 3.541 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 225504419 RAVJKCLZLZNSLX-UHFFFAOYSA-N 487.622 3.943 0 40 JHAB CCOc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OCC 225551340 BNSAMUVHRASMAB-GOSISDBHSA-N 481.014 3.855 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc2c(c1)CCCC2 225578961 NEKKYOWVIJCLRY-UHFFFAOYSA-N 458.580 3.766 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225726908 YRWJAGKVVPKCOT-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012230 PKJLXGWGJQAANZ-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB COc1ccc(C2(C(=O)N3CCC(C)(c4nc(C)cc(C(=O)N(C)C)n4)CC3)CCCC2)cc1 257250859 JOISFJPKASQGDE-UHFFFAOYSA-N 464.610 3.888 0 40 JHAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CC2)n1 257264905 LWLREMZQPJZDEE-UHFFFAOYSA-N 472.593 3.654 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2cccc(CNC(=O)c3ccccc3)c2)cc1 257268158 MKMJBJLJISWRTQ-SVBPBHIXSA-N 471.601 3.629 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3c(C)cnn3C)C2)ccc1Cl 257298940 RNZMTCUNJVWBBK-SANMLTNESA-N 488.076 3.516 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408637882 APBXHCFXQHHBLD-SRGNTVPDSA-N 458.514 3.655 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)c1 408646609 PYUFIKDYYWXMQO-UHFFFAOYSA-N 461.312 3.861 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)CC1=O 408652635 DQEGHMFECNALKH-WYUJSJBZSA-N 482.536 3.511 0 40 JHAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)c1C 408660106 UQECFVJESRFOBO-HNNXBMFYSA-N 451.361 3.729 0 40 JHAB COCCCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O 409245958 BOAGMHGQGKNGIZ-CPNJWEJPSA-N 474.510 3.925 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)cc1Cl 409272756 SGMBSOAOPNYUAE-UHFFFAOYSA-N 461.367 3.954 0 40 JHAB COCC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 585282094 HACKWCUZQWROGI-DDZLNHKNSA-N 488.575 3.592 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CC2CCN(C)CC2)Cc2ccccc21 643581318 KTIXZHFRCKUVPZ-UHFFFAOYSA-N 491.680 3.791 0 40 JHAB COc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)c(S(=O)(=O)Nc2cccnc2)c1 1615545718 IJVKPLGPXATURH-UHFFFAOYSA-N 496.570 3.754 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2cc3oc(=O)c(C[C@H](C)O)c(C)c3cc2Cl)cc1 1302209 TXZRNABNGWSKJU-ZDUSSCGKSA-N 473.909 3.872 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325269 LIBWRCDLQRPRIZ-INIZCTEOSA-N 483.359 3.890 0 40 JHAB Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)cc2)cc1 1577001 ZRLIGKOKBJUIIR-UHFFFAOYSA-N 477.498 3.879 0 40 JHAB COc1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1OC 2406236 OJOJCJZFJHQVEM-UHFFFAOYSA-N 463.538 3.718 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3cc(C)ccc32)cc1 2693226 QXFLSBCIXXBBSG-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB CC1(C)NC(=O)N(CC(=O)O[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)C1=O 3360891 IGQYXHXARDRJIZ-QGZVFWFLSA-N 497.857 3.912 0 40 JHAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1C 3444950 JRPQQGDNGJYCNI-QGZVFWFLSA-N 465.550 3.788 0 40 JHAB CC(C)Oc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 3547488 BECYVGCJEYIMIZ-UHFFFAOYSA-N 456.486 3.639 0 40 JHAB CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O 4102067 OEGZNMVKMNFIJV-HHHXNRCGSA-N 490.608 3.539 0 40 JHAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)cc1C 5981470 MADXESLRZDMEKU-LJQANCHMSA-N 455.605 3.552 0 40 JHAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCCCC2)cc1 6577746 GRVQCCSZKGVFKA-UHFFFAOYSA-N 495.630 3.805 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 8677021 XLMWMLDUYCRISX-HHHXNRCGSA-N 484.604 3.801 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 8710431 DJCFWFCANURWRV-UHFFFAOYSA-N 451.552 3.760 0 40 JHAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)N[C@@H](c1ccccc1)c1cccs1 8768773 ZVYJZGMIZPGZBU-NRFANRHFSA-N 453.568 3.781 0 40 JHAB COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)cc1 8876380 PMEFJTSQPCWXKQ-VVZHRXSXSA-N 495.645 3.891 0 40 JHAB biogenic CCOc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 9119738 XJTUUZNLWDZSIY-HXUWFJFHSA-N 466.563 3.760 0 40 JHAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccccc2)cc1 9260305 HPFMWVPEYUDUIF-HSZRJFAPSA-N 469.588 3.907 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(Br)c2)n1C 9262613 UVVNGXXRKYNYOX-CYBMUJFWSA-N 474.384 3.799 0 40 JHAB CCCC1=C(C(=O)OCC)S[C@]2(SC(C(=O)OC)=NN2c2ccc(OC)cc2)N1C 9431001 MVIFYIFTDZVPBX-FQEVSTJZSA-N 451.570 3.600 0 40 JHAB COc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1cccc(Cl)c1 9584255 LNPZVIMUQROHGD-UHFFFAOYSA-N 485.949 3.529 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9586268 HBNKKATWZSQGIQ-INIZCTEOSA-N 451.596 3.597 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 9631392 DIKKXPZDVXMFEU-AWEZNQCLSA-N 458.565 3.703 0 40 JHAB COCCn1cc(C(=O)Nc2ccc(Br)cc2)c2nn(-c3ccccc3)c(=O)c-2c1 9661596 VXQVHVYNYGEPGV-UHFFFAOYSA-N 467.323 3.800 0 40 JHAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9725737 DTMWLUGYJANFCM-CQSZACIVSA-N 491.664 3.635 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1 9730158 PRARKELXJBEYKC-HXUWFJFHSA-N 455.540 3.869 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10328585 XUZFXAMEBOOWAQ-UHFFFAOYSA-N 456.495 3.831 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1O 10980819 OSTHBQGUYXIYTG-UHFFFAOYSA-N 458.820 3.627 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 12477017 SAAYMULIUIJUDW-HSZRJFAPSA-N 490.564 3.828 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498173 FCULXOJOCRGMOG-MSZDEVHKSA-N 466.509 3.580 0 40 JHAB CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc(C3CC3)nc21 12689692 XQXMTACMRPGPGY-IAGOWNOFSA-N 497.621 3.940 0 40 JHAB COc1cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(OC)c1Br 12752766 VGHXYDUHSPDGAG-UHFFFAOYSA-N 490.350 3.973 0 40 JHAB O=C(Nc1ccccc1I)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 12775317 MWFDUQMMXVOHDA-UHFFFAOYSA-N 483.265 3.536 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@H](C)C(=O)NCCc3ccc(OC)cc3)nc2c1 12785333 QLKNZHXUZPCEAK-QGZVFWFLSA-N 497.617 3.687 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1cccc(S(=O)(=O)N2CCCC2)c1 12857385 YGKODICOOFTAEI-UHFFFAOYSA-N 455.561 3.782 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCCOc2ccccc2F)cc1OC 12938465 PFELBXPMQQXONZ-UHFFFAOYSA-N 468.481 3.669 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1ccccc1Cl 13002211 BEZOXWLETYOBFF-UHFFFAOYSA-N 491.931 3.856 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 13056307 OGKNRJNJOGJJTQ-UHFFFAOYSA-N 497.705 3.772 0 40 JHAB COc1cccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)c1OC 13567519 NTOUUYJUDFFURQ-HNNXBMFYSA-N 455.511 3.703 0 40 JHAB Cc1ccc(CN(c2ccc(C(=O)NCCCN3CCC(C)CC3)cc2)S(C)(=O)=O)cc1 13675476 DLMGADCPHKHDMH-UHFFFAOYSA-N 457.640 3.813 0 40 JHAB O=C(C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 15390996 AFTLFSIZMXOZBU-KRWDZBQOSA-N 450.944 3.683 0 40 JHAB Cc1ccc(C)c(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(F)c(F)c2)C(=O)CS3(=O)=O)c1 15728299 YOSZCRRAYCAAKX-RUZDIDTESA-N 482.508 3.743 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15970033 UVHGKDWHEYBPHM-MSZDEVHKSA-N 476.964 3.585 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3cccc(C)c3C)C(C)C)CC2)cc1 15974973 FOVUJSMHBJYLJV-XMMPIXPASA-N 485.650 3.792 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1SC(NCc2ccc3c(c2)OCO3)=NN=C1c1ccccc1 16976908 WKKSFHDQQXLYGC-HSZRJFAPSA-N 488.525 3.748 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1c(F)cccc1F 20007079 WABOUDOOJYYRKZ-LJQANCHMSA-N 460.502 3.810 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 20007510 ZVLZLBUBXDESFX-HXUWFJFHSA-N 460.502 3.810 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 20557886 QZLMEEWCOUVENT-QHCPKHFHSA-N 486.975 3.781 0 40 JHAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc2c1=O 20761781 KSCFUJJKXOYENQ-OAQYLSRUSA-N 455.463 3.507 0 40 JHAB biogenic CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3ccccc3C)cc(=O)n21 21797316 RWXWAAKWDCTTQM-UHFFFAOYSA-N 463.563 3.919 0 40 JHAB O=C(Nn1cnc2ccccc21)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 22024124 ZLHKRGAYAQHITA-UHFFFAOYSA-N 467.595 3.585 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCCC4)nc3c2=O)c1 23108773 OLMOMTZWBSKARJ-UHFFFAOYSA-N 473.558 3.962 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)N1CCc2ccccc21 23109067 KXLNXXDTPLGXKH-UHFFFAOYSA-N 461.547 3.693 0 40 JHAB COc1ccc(-n2ccnc2SCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 23982649 SNGOMAXUFNFQHC-UHFFFAOYSA-N 479.631 3.927 0 40 JHAB CCOc1ccc(NC(=O)C[S@](=O)Cc2ccc(OC(F)F)c(OC)c2)cc1OCC 24828911 FSEAAJZSIYSOBI-HKBQPEDESA-N 457.495 3.981 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 30556441 ZRWUITMPNUOFSG-UHFFFAOYSA-N 462.015 3.650 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 30752381 WVHHFMVDPMIIBF-INIZCTEOSA-N 459.370 3.991 0 40 JHAB CC(=O)[C@H](Sc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)C(=O)N(C)C 30835552 CVLLGYCIVOGMSE-KRWDZBQOSA-N 459.369 3.835 0 40 JHAB COc1cccc(N2CCN([C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c1 30963577 MZXMZPYTXUGVIG-SFHVURJKSA-N 492.542 3.700 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)N(C)Cc3nc4ccccc4s3)CC2=O)cc1Cl 32740991 FISRQDISSHOXSU-CYBMUJFWSA-N 459.955 3.978 0 40 JHAB CCOc1ccc(NC(=O)c2cnn(-c3ccccn3)c2CC)cc1S(=O)(=O)N1CCCCC1 32815153 WCUIJTZZBXUEIR-UHFFFAOYSA-N 483.594 3.655 0 40 JHAB COc1ccc2c(COC(=O)[C@H]3CC(=O)N(c4cc(Cl)c(OC)cc4OC)C3)cc(=O)oc2c1 32954520 LHRZYZXUBHVCIF-ZDUSSCGKSA-N 487.892 3.569 0 40 JHAB C[C@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1nc(-c2ccccc2)cs1 32954624 KVWMIQKBIAAZEW-INIZCTEOSA-N 460.515 3.599 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCCc3ccc(F)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325716 KBRVSDSRKWBONP-NRFANRHFSA-N 455.555 3.638 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(F)c4)c(OC)c3)C2=O)o1 33758520 AQKRHSZJRCVJHY-ODLFYWEKSA-N 480.448 3.886 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3[nH]ncc3c2=O)cc1 51316490 QSBOESXPGYHVCL-UHFFFAOYSA-N 457.462 3.517 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)Nc1ccc(Cl)cc1F 67219263 GOXMVTUKFWRRIL-UHFFFAOYSA-N 482.834 3.783 0 40 JHAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccc(F)c(Cl)c3)c(=O)c2s1 67225836 VFDDICOVHYOTSS-UHFFFAOYSA-N 471.945 3.598 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1 67694960 PFZDFZRXKXLZTC-UHFFFAOYSA-N 489.475 3.939 0 40 JHAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1Cl 72191515 PLPBBIOGAOIQTQ-UHFFFAOYSA-N 487.969 3.777 0 40 JHAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@@H](C)NC(=O)OCc4ccccc4)C3)cc2n1 72341306 ZRYOSIZNFXQCBI-NVXWUHKLSA-N 475.471 3.687 0 40 JHAB CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)c3c2CCC3)sc2c1C1CCN2CC1 101564730 RSOVNCZHGYIYTC-UHFFFAOYSA-N 450.511 3.884 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1C(=O)N1CCC(C)CC1 224081781 IZVGUHOYBQSGLB-UHFFFAOYSA-N 460.596 3.541 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCC(C)CC1 224779503 WUNGAHHNQADBLR-UHFFFAOYSA-N 485.650 3.642 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccc2c(c1)OCCO2 224817718 MRTSYXANOIBVFA-UHFFFAOYSA-N 484.549 3.536 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225144648 IVEIKXGJXXYGRQ-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB Cc1nc2cc(CCC(=O)N3CCC[C@H]3c3ccnc4c(C(=O)NC5CCCC5)cnn34)ccc2[nH]1 257202078 AKISVFQIPAMMQU-QHCPKHFHSA-N 485.592 3.883 0 40 JHAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1Cl 257334984 YICICRILPZBLQM-UHFFFAOYSA-N 454.951 3.513 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408550319 FVUDSOZAUWXKJU-FYJGNVAPSA-N 496.541 3.631 0 40 JHAB COc1ccc(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 408656106 HIMDYUXSZOCOAA-DTJFYBITSA-N 490.556 3.888 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 408659714 MSIPOLSEYDHCFN-OAHLLOKOSA-N 475.339 3.691 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 409129072 QQNDWEFPQQBNGN-UHFFFAOYSA-N 470.422 3.725 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(Br)cc1 409143893 OGTRAQLUKJVIGD-LBPRGKRZSA-N 496.155 3.746 0 40 JHAB CCCCCNC(=O)C1CCN(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)CC1 514327208 ULTQRRYTIPKMQG-RUZDIDTESA-N 459.631 3.680 0 40 JHAB C[C@H](Cc1nc2ccccc2s1)NC(=O)[C@]1(C)C[C@H](O)CN1C(=O)OCc1ccccc1 1636002455 CZLJYCHXFBZCGN-YLNUKYHNSA-N 453.564 3.506 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 891843 XTAYGLFDEADAOE-UHFFFAOYSA-N 466.515 3.607 0 40 JHAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1c(Cl)cccc1Cl 3318666 JNZOPQCVIHLAQT-UHFFFAOYSA-N 477.391 3.638 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)C1=O 3347352 BKBOIYLDNLNJHP-XMMPIXPASA-N 489.582 3.949 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccc(Cl)cc2)cc1 8927297 GOQCXBAIWCROLC-IBGZPJMESA-N 473.982 3.863 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995281 CHOJNEOZPVZKDE-UHFFFAOYSA-N 492.551 3.996 0 40 JHAB CN(C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9003959 CDHZCXOWSOKBKB-INIZCTEOSA-N 495.692 3.578 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCCCC1 9125152 RHRQOAHWMURKAG-UHFFFAOYSA-N 468.934 3.758 0 40 JHAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccccc1N1CCCC1 9207645 PSRHPXROGLYXPZ-UHFFFAOYSA-N 491.057 3.795 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)CSc2ccc3c(c2)CCC3)oc(C)c1C(C)=O 9253585 YMBKORSIUXWYMK-UHFFFAOYSA-N 459.520 3.730 0 40 JHAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)NC[C@H]1COc2ccccc2O1 9254359 MQSHHJZAUFSTAX-INIZCTEOSA-N 467.934 3.735 0 40 JHAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)NCc2ccco2)c1 9255891 HQDOPOSEYNCIRS-UHFFFAOYSA-N 483.590 3.663 0 40 JHAB COc1ccc(N2C(SCc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9305837 QRQCJCXGUPJFEW-SJORKVTESA-N 452.985 3.632 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1 9403640 IQYVCWBCXQIDCU-DBXWQHBBSA-N 488.606 3.618 0 40 JHAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9465302 UXZFEAWSOQAOIW-HXUWFJFHSA-N 470.620 3.856 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(CC(=O)N2CCOCC2)s1 9467995 NXGCDXNFKLMZOF-UHFFFAOYSA-N 494.598 3.965 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)NC(=O)NCc1ccco1 9508252 OMBKOCVZFUDEIY-UHFFFAOYSA-N 465.510 3.844 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NC1CCCC1 9667894 IVPNWHGQWJLDOZ-UHFFFAOYSA-N 453.358 3.688 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1c(C)cc(C)cc12 9872183 HRWGDGWBCUVFAU-RUZDIDTESA-N 480.590 3.583 0 40 JHAB O=C(Cc1csc(-c2ccc(F)cc2)n1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451127 VTUQECAJIOGNQO-UHFFFAOYSA-N 465.597 3.523 0 40 JHAB COc1ccc(CNC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 11696224 MPSKIKPZVVEJEK-KRWDZBQOSA-N 496.614 3.766 0 40 JHAB CCOC(=O)COc1c(OCC)cc(/C=C/C(=O)O)c(Br)c1Br 12394612 HEKSIITZOFTTSD-AATRIKPKSA-N 452.095 3.650 0 40 JHAB Cc1ccc(-n2ccn(CN3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)c2=S)cc1C 12522779 MPQFKZKPQYDYSV-UHFFFAOYSA-N 450.564 3.769 0 40 JHAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 12569202 UMHNTAHLKNZJGR-INIZCTEOSA-N 460.527 3.907 0 40 JHAB CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 12753922 FGMTTYHUWVXCFG-NRFANRHFSA-N 460.621 3.887 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 12804285 HPBXAOCTVFXXNE-ZTLYHTANSA-N 457.600 3.535 0 40 JHAB CCC(CC)[C@@H](CNC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCOCC1 12878024 PKLAKTIOIDIOTF-MJGOQNOKSA-N 473.561 3.762 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)c1 12906831 PZQKFJSUIGFKTF-MHZLTWQESA-N 471.513 3.822 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 12995599 UFZOGANUFOFJDB-UHFFFAOYSA-N 464.747 3.906 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Nc4ccccc4)cc3)CC2)c(C)c1 13137113 NJBLUNWYOWPUPT-UHFFFAOYSA-N 479.602 3.959 0 40 JHAB O=C(CN1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1)Nc1cccc(F)c1 13164002 MQCWPQOISKAXPK-UHFFFAOYSA-N 466.538 3.536 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1 13498457 HDUKCNXPMQGRBC-DEOSSOPVSA-N 480.613 3.782 0 40 JHAB CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F 13945996 PQLKPHAGHCIWBF-UHFFFAOYSA-N 451.955 3.862 0 40 JHAB COc1cc(C(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)ccc1OCc1ccccc1 14095370 IEHBYKXIRRKRMH-MHZLTWQESA-N 473.529 3.862 0 40 JHAB Cc1nn(-c2ccc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2)c(C)c1Cl 14138739 SNNRPOOTDZRTCM-UHFFFAOYSA-N 492.960 3.555 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cc(NC(C)=O)ccc3OC)cc2)c1 14242790 AEWKWRSJANKBJF-UHFFFAOYSA-N 463.490 3.932 0 40 JHAB CCCn1c(=O)n(CC(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c2ccccc21 14249282 XYRVTMMLGDCEEH-UHFFFAOYSA-N 471.583 3.601 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(Cl)c(C)c1 15019808 MBMOOJDIQBTOQB-UHFFFAOYSA-N 494.042 3.957 0 40 JHAB COc1cc(OC)c(OC)cc1CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 15117105 IOJQUNNZKPDVFO-UHFFFAOYSA-N 470.835 3.938 0 40 JHAB Cc1ccn2c(=O)cc(COc3ccccc3NC(=O)Nc3ccc4c(c3)OCCO4)nc2c1 15865469 ITYVWCPXWUQEHD-UHFFFAOYSA-N 458.474 3.997 0 40 JHAB Cc1cc(C)c2c(c1)[C@@]1(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15967659 GJHUCIUAAVMMTF-ZRIOWSNCSA-N 479.580 3.509 0 40 JHAB biogenic COc1ccc(C(=O)[C@@H]2C(c3cc(OC)ccc3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1 15972018 JAEZCXNNEHYLOI-BKMJKUGQSA-N 458.470 3.793 0 40 JHAB Cc1cc(N2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)CC2)nc(C(C)C)n1 16103600 DENZCXOQYOUCCU-UHFFFAOYSA-N 480.638 3.677 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 19220776 QGHCWLWUMMJDSL-RUZDIDTESA-N 475.641 3.978 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)c(OC)cc1Cl 19858284 YNIAIHZUMBZBGS-MRXNPFEDSA-N 466.987 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1C 20009269 LFZYUUPMLOSUBM-NRFANRHFSA-N 460.502 3.810 0 40 JHAB CCCC[C@]1(C(=O)OC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150799 YFKMWPLFZUWMLH-YGWSKSRPSA-N 466.509 3.580 0 40 JHAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20308625 NWPHXUUBXAGKRK-VWLOTQADSA-N 492.572 3.776 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2ccc(Br)c(C)c2)c1 21887146 HWSNYSKPYAWXBJ-UHFFFAOYSA-N 454.390 3.839 0 40 JHAB CC(=O)N(c1nc(CSc2nnc(-c3ccco3)n2CCC(N)=O)cs1)c1ccccc1F 22765193 QDJHEGMUOBHWNO-UHFFFAOYSA-N 486.554 3.986 0 40 JHAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)nc2sc(-c3ccccc3)cc12 22789406 VXSYYVMOXTZNMS-UHFFFAOYSA-N 458.587 3.904 0 40 JHAB C[C@H](NC(=O)C(=O)NCc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181289 DOGQODOQZZWGFG-CYFREDJKSA-N 480.609 3.572 0 40 JHAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 23565268 GZNVYVQLCDAJFL-QGZVFWFLSA-N 470.529 3.505 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCCC1 26115435 PCURJDLVGHYFAP-UHFFFAOYSA-N 475.636 3.974 0 40 JHAB CCOc1cc(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc(-c2ccccc2)c1OC 32300213 RWKZXFKMBGSOHW-UHFFFAOYSA-N 487.600 3.835 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640852 ZTECALKXCFYQMX-AEFFLSMTSA-N 497.436 3.741 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1 32855986 DUSLJSICNJEDPB-SFHVURJKSA-N 468.000 3.812 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F 36575467 DLLBMLUHZMUIQV-QAPCUYQASA-N 454.449 3.553 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)[C@H]4Oc5ccccc5O[C@H]4C)cc3C2)cc1 38713967 MWEOXYXDFCEUSZ-BVZFJXPGSA-N 478.570 3.909 0 40 JHAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cc1 44204311 LOWIYLXKFHATQF-LJQANCHMSA-N 497.573 3.596 0 40 JHAB COc1cc(NC(=O)Cn2c3c(c(=O)n2-c2ccccc2)Cc2ccccc2O3)cc(OC)c1 45994546 RFSZFHPEXAKIDM-UHFFFAOYSA-N 457.486 3.991 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3cccs3)c(=O)c21 64817563 XVAJACFNIWJYON-UHFFFAOYSA-N 457.556 3.901 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(Cl)c2)CC1 67216632 YRPCJWXVMYQCBT-UHFFFAOYSA-N 492.022 3.994 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N5CCc6ccccc65)c(=O)n4ccn3n2)cc1 67290766 RFYBYXOTYLVKAH-UHFFFAOYSA-N 482.544 3.579 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1cc(F)ccc1Cl 67673766 BOYKPRBUIBKOBI-UHFFFAOYSA-N 465.840 3.923 0 40 JHAB COc1ccc(CC(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1OC 72341514 KQZVQIPCOBFVNK-NRFANRHFSA-N 461.566 3.836 0 40 JHAB COc1cccc(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)c1 89467210 VVUGPQGFBOMPNJ-UHFFFAOYSA-N 495.553 3.885 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1C 89502419 LOJBYUZUAVYRKE-UHFFFAOYSA-N 454.504 3.675 0 40 JHAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc3c(c2)n(C)c(=O)n3C)cc1 96114609 MUBLSRNDEWNCMD-DHLKQENFSA-N 497.507 3.524 0 40 JHAB biogenic Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1 100398671 XMPUUVORNXDGFY-PNDBAJDVSA-N 482.536 3.511 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1C 101086219 FSZGESCCVBWUMR-QZTJIDSGSA-N 481.310 3.609 0 40 JHAB COC(=O)[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 123287676 JCWFWRFSLXZQBP-LMLMPGSKSA-N 462.583 3.861 0 40 JHAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)cc1Cl 139106381 VYVZOISHQUWRCV-CMPLNLGQSA-N 450.326 3.520 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1 139110311 VPDOURWABXODSR-UKRRQHHQSA-N 479.459 3.502 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 216378867 GCERTDJGXFPKLM-UHFFFAOYSA-N 468.575 3.699 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2 222536396 WCCNZLFWDBNMHO-XMMPIXPASA-N 476.548 3.916 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223629676 ALLDAELRXZPAPP-KRWDZBQOSA-N 488.591 3.688 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223809648 LSWOMBWJXCGQLT-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224810263 WDJRAHDOGKSEMU-UHFFFAOYSA-N 482.602 3.887 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(N2CCCC2)cc1 224915829 AZHUDZIPMNCHJM-UHFFFAOYSA-N 457.596 3.968 0 40 JHAB COc1cccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3cccc(C)c3)n2)c1 225251076 CRGJDXMOSBIWIM-STZFKDTASA-N 458.474 3.734 0 40 JHAB COc1ccc(CN(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 226009691 IPGRXULPJQGVNH-UHFFFAOYSA-N 482.602 3.596 0 40 JHAB CS(=O)(=O)N1CC[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)Oc2ccc(Cl)cc21 260772753 WGGCSYKIMPOCES-QGZVFWFLSA-N 462.877 3.592 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260918029 SHPQHOHEFQSRQT-LJQANCHMSA-N 494.057 3.604 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1 408582292 WINHOBSDGVKAQA-NRFANRHFSA-N 487.556 3.690 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O 408645008 JLMDSSHXSKMOKN-CYBMUJFWSA-N 451.306 3.845 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2C)cc1 408926790 QQLOVYMPJFTUIJ-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB CC1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1 409003619 INFYQHIEGMIJEY-UHFFFAOYSA-N 465.413 3.899 0 40 JHAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OC)c(Br)c1 409060772 VVVQMKCXNAQWLF-BOPFTXTBSA-N 491.363 3.614 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2C)C(C)C)cc1 409157509 VXMDYLKJDQNYKM-NRFANRHFSA-N 451.596 3.659 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OC(C)=O 409350187 UMZDANPZTBQWAP-JAIQZWGSSA-N 454.504 3.912 0 40 JHAB COc1ccc(NC(=O)c2ccc(C)c(NC(=O)c3ccccc3)c2)c(N2CCN(C(C)=O)CC2)n1 508497465 NOJPREWVBOIBRB-UHFFFAOYSA-N 487.560 3.572 0 40 JHAB CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)c1cncs1 643559656 XSMQKCRSHXPYKX-FQEVSTJZSA-N 486.638 3.547 0 40 JHAB COc1ccc(-n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1Cl 2337009 MXAGHEPBGBJEQF-AWEZNQCLSA-N 451.914 3.727 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(Cl)cc1F 2652162 XMFNEDIFNZJZRX-UHFFFAOYSA-N 476.913 3.753 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NCc1ccc2c(c1)OCO2 3224216 MTTLDTNDPYOAEG-UHFFFAOYSA-N 481.480 3.801 0 40 JHAB NC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)sc2c1CCCC2 3308885 JSKJRGDEVMGBNL-UHFFFAOYSA-N 463.559 3.948 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)sc2c1CC[C@@H](C)C2 3338130 UIXMKYJTLAYCKL-BZQUYTCOSA-N 483.590 3.764 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2CC)c1 6878416 YAIQUHNCODZRLZ-UHFFFAOYSA-N 470.551 3.793 0 40 JHAB Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(C(C)C)cc3)s2)CC1 8587945 SSWOZCKKZXXSTD-UHFFFAOYSA-N 485.635 3.733 0 40 JHAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N1CCN(c2ccccn2)CC1 8720073 JNUJSIPHWLJNAQ-UHFFFAOYSA-N 458.385 3.675 0 40 JHAB COc1ccc(NC(=O)CN2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 8882784 OGNJCOBOBSLYTC-UHFFFAOYSA-N 469.607 3.598 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1 8986873 LAEHSVPKLLPHFN-UHFFFAOYSA-N 454.470 3.947 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCc2ccccc21 9127049 YINNDJKLKHIBDV-UHFFFAOYSA-N 479.577 3.930 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 9245432 BPHCINNAQHSENM-UHFFFAOYSA-N 483.528 3.806 0 40 JHAB Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 9285220 OQPSFJIRTIDZHC-UHFFFAOYSA-N 452.532 3.611 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 9324077 HQRGUWFVKVYUHT-RQZCQDPDSA-N 490.921 3.795 0 40 JHAB Cc1nnc(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)n1-c1ccccc1 9368776 NMQAAFNLGFLBMM-UHFFFAOYSA-N 461.547 3.854 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccs3)C2)cc1 9380792 LKNXXDWPLADMSD-LJQANCHMSA-N 461.590 3.660 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccco3)C2)c1 9380999 CCJFHVVGFVIRBL-FQEVSTJZSA-N 459.549 3.581 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(N2CCCC2=O)cc1 9492261 KFARZRVCBMKLKW-UHFFFAOYSA-N 453.539 3.700 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 9502933 YZYRUFSCSOPXHQ-UHFFFAOYSA-N 485.650 3.654 0 40 JHAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1 9519790 LDOVIJLPWIWGKP-UHFFFAOYSA-N 467.591 3.765 0 40 JHAB COc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1S(=O)(=O)N1CCCC1 9639089 XYIOWBNGISASAK-UHFFFAOYSA-N 458.561 3.960 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccc(-n2ccnc2)cc1 9671437 QDCKCZBMJFQXJH-KRWDZBQOSA-N 490.541 3.893 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2c(c1)CCC2 9672329 BYHFASAXURVNTA-UHFFFAOYSA-N 450.516 4.000 0 40 JHAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 9672377 SFWZXRKAPUVLBH-UHFFFAOYSA-N 461.348 3.866 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2F)c1 9972990 WOTKOGBALXHVJC-VXKWHMMOSA-N 479.460 3.917 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 9980767 RPVTZQGPNDKQHV-INIZCTEOSA-N 475.826 3.829 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1coc(-c2cccs2)n1 10882054 AQEFYWIDWKOXLX-UHFFFAOYSA-N 450.446 3.725 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccc(F)cc43)CC2)cc1 10964244 JOEJVEVIXFWCSE-NRFANRHFSA-N 476.595 3.782 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1 11000267 PEVVEGOYUZIXIJ-UHFFFAOYSA-N 472.998 3.679 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 11916435 UHQLKALJPUWNQF-FQEVSTJZSA-N 454.548 3.878 0 40 JHAB CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1OC 12548618 JZDQSVCACYMYAJ-UHFFFAOYSA-N 470.503 3.876 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O[C@@H](C)C(=O)N2CCCC2)c1C 12566142 REXSPHRVQHNHER-XUZZJYLKSA-N 498.645 3.590 0 40 JHAB COc1ccc(Nc2ccc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 12641227 MZOJVUIOQVNWKD-KRWDZBQOSA-N 497.573 3.906 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(OC(F)F)cc1 12651614 MYWLXALBVMPWPO-UHFFFAOYSA-N 470.428 3.992 0 40 JHAB CCOc1cc(Br)c(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1OCC 12915731 GGEZZAIWAWMRIU-QFIPXVFZSA-N 491.338 3.942 0 40 JHAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 13056416 WRQCUGHBSVTZJC-UHFFFAOYSA-N 451.470 3.867 0 40 JHAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)s1 13130188 WIQOMDAJOZWHNW-UHFFFAOYSA-N 487.622 3.950 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)c1 13506947 JZULNPFYZWWVAL-XMMPIXPASA-N 495.601 3.908 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1O)OCC3(C)C 13575215 BKKKORVITWMQJK-QFIPXVFZSA-N 481.936 3.625 0 40 JHAB COc1cc(CNCCSc2nnnn2C)ccc1OCc1c(Cl)cccc1Cl 13945998 UXGKYPGQMHIKEC-UHFFFAOYSA-N 454.383 3.986 0 40 JHAB CN1[C@H]2CC[C@@H]1CC(NC(=O)c1ccn(COc3ccc(Cl)cc3Br)n1)C2 13959958 AQXOXHLBJJWZPC-GOOCMWNKSA-N 453.768 3.691 0 40 JHAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2Cl)CC1 14271805 DSYGHSVMWFFPES-UHFFFAOYSA-N 467.820 3.981 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 15713320 XGUMZXXWKZWSFQ-UHFFFAOYSA-N 452.363 3.930 0 40 JHAB CC[C@H](C)NC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 16026203 XHQQIGWWFXMFSA-MPPJPQNLSA-N 472.589 3.693 0 40 JHAB biogenic Cc1ccccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc4c(c3)OCO4)no2)c1=O 16840016 XIUNYUHHZSQMRS-UHFFFAOYSA-N 458.474 3.858 0 40 JHAB Nc1nc(SCC(=O)Nc2cc(Cl)ccc2Cl)ncc1S(=O)(=O)c1cccs1 16842174 LDSRHXKLDZLCTP-UHFFFAOYSA-N 475.404 3.991 0 40 JHAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCN(C)CC3)no2)cc1 19796771 URFVMPDADWPVBB-QFIPXVFZSA-N 454.958 3.722 0 40 JHAB Cc1ccc(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(C)c(C)c2)C(=O)CS3(=O)=O)cc1 20577267 SFGOCHRDFGWQCG-AREMUKBSSA-N 460.555 3.773 0 40 JHAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)nc2s1 20859500 VTAPAEOOTSFKAB-UHFFFAOYSA-N 480.546 3.952 0 40 JHAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 21849478 PWAVVSOEVNDZFZ-UHFFFAOYSA-N 487.796 3.802 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(I)c3)C2)cc1 22258632 PEOIEEOPUROVRB-OAHLLOKOSA-N 484.359 3.639 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(c3ccccc3OC)CC2)c1-c1ccccc1 22998045 NDIIYFWBWWQTTF-UHFFFAOYSA-N 475.545 3.707 0 40 JHAB CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(F)c(F)c2)C1=O)C(c1ccccc1)c1ccccc1 24755709 UOKKQCWHAFLWNT-AREMUKBSSA-N 463.484 3.980 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2Cl)cc1C 28209932 IZPGSGLGKJGEBS-HNNXBMFYSA-N 457.335 3.629 0 40 JHAB O=C(COc1ccc(F)cc1Br)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 32999870 SFFSIMSRKVRELN-UHFFFAOYSA-N 486.344 3.863 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4cccc(F)c4)cn23)cc1 33284405 PRAAYNDVKOHMCG-UHFFFAOYSA-N 451.483 3.860 0 40 JHAB Cc1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(CC(=O)NCCC3=CCCCC3)c2=O)s1 33742921 DSGSMRAYQNEFAJ-PDIADDBYSA-N 472.676 3.511 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 35352943 ZLPDIXIGNVJROO-UHFFFAOYSA-N 488.013 3.972 0 40 JHAB CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 39985917 UMYTUCTYNLNEQB-UHFFFAOYSA-N 452.576 3.920 0 40 JHAB O=C(COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1nncs1 48303161 XSNRRXGTUCFNEV-JOCHJYFZSA-N 472.014 3.554 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3ccccc32)cc1 51316084 AFASPBZQMAWAMU-UHFFFAOYSA-N 471.513 3.585 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc(OC)c1 67218076 QLESQPGGGUEUDA-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB CCN(C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)c1ccccc1 67218922 FAKZQWCDMNOZQL-UHFFFAOYSA-N 474.908 3.920 0 40 JHAB COc1ccc(-c2n[nH]cc2[C@@H]2CC(c3c(O)[nH]c(=O)sc3=O)=Nc3ccccc3N2)cc1 71785009 OWIKYCJXOOODFK-KRWDZBQOSA-N 461.503 3.579 0 40 JHAB C[C@H](CCC(=O)N1CCCC1)[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 72325252 CNFLPGMYCVAPPL-SREHDYERSA-N 461.687 3.987 0 40 JHAB biogenic CCCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)ccc21 95474204 ZLOVMPBVVZAZAB-JOCHJYFZSA-N 462.901 3.535 0 40 JHAB CC(C)[C@H](CC(=O)N1CCN(C)CC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115251 YHXSIKPNVNWSPQ-SFHVURJKSA-N 450.535 3.775 0 40 JHAB biogenic COc1ccc(COC[C@@H](O)CN2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1OC 96444312 VFVVBZGRMUSNBO-ICSRJNTNSA-N 471.623 3.570 0 40 JHAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Oc1ccc(NC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)cc1)OC2=O 100277744 BVAAWLQMZIAJPK-FXSWLTOZSA-N 469.534 3.774 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 108119786 OGVQIVSNHJLECU-INIZCTEOSA-N 453.568 3.662 0 40 JHAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 197668469 DQOXQZKSMFVKIQ-NRFANRHFSA-N 457.530 3.682 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 222686574 WEWIMAFLYRXXJN-NRFANRHFSA-N 487.666 3.710 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 222737357 LCSMYUFNVUQWCN-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223060728 MRWUCANSBMBLEY-NRFANRHFSA-N 487.666 3.657 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223078767 GOLATIXZUHJPJO-FCHUYYIVSA-N 450.564 3.668 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224075762 HVJXDPUUCJWJMS-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 224122131 FBLBONPPGYMURM-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1 224173687 LUGVBNCGXZIXFQ-OAHLLOKOSA-N 470.642 3.503 0 40 JHAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399801 ZJYWHOUEEZCNPJ-DEOSSOPVSA-N 474.623 3.831 0 40 JHAB CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224819375 GLVCLFVCDNZYTC-UHFFFAOYSA-N 456.539 3.975 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 225139066 SIMLYNCSTXXGMO-UHFFFAOYSA-N 453.973 3.702 0 40 JHAB Cc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)nnn1-c1ccc(F)cc1 257227702 FQMWGWKCJGGGAN-WIOPSUGQSA-N 470.520 3.925 0 40 JHAB CN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1 257269908 MRXSVKROEDQBET-DEOSSOPVSA-N 460.977 3.623 0 40 JHAB COc1ccc([C@@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CCN2C(C)=O)cc1 257306384 SUCDZONZOWCPSN-SANMLTNESA-N 457.574 3.806 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](c3nccnc3-c3cncn3C)C2)cn1 257308214 TVWBMDBMQFGYHI-OAQYLSRUSA-N 468.561 3.891 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260811061 UNOWTFREAPPUBX-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CC[C@](C)(O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 261515708 QRKTXOUBZSDKCE-ZUPYRITHSA-N 451.607 3.857 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)C(=O)N1CCOCC1 408608646 RSBKWYMUWIHBCX-CYBMUJFWSA-N 492.903 3.786 0 40 JHAB Cc1nnc(S/C(=C\c2cc(Br)c(O)c(I)c2)C(=O)O)o1 408632044 FWNNIYNWXXWMIJ-WTKPLQERSA-N 483.081 3.669 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)c(C)c2)CC1=O 408652624 DPSNKAFQFBRTHO-NRSPTQNISA-N 488.540 3.808 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)c1 408653784 AQTXXBRINOVPRJ-GONLTWLXSA-N 458.514 3.746 0 40 JHAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 408700318 DCISHDJQXMIGOU-UHFFFAOYSA-N 460.596 3.544 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 409023466 ZTBHBXGMEYZJPW-UHFFFAOYSA-N 499.416 3.990 0 40 JHAB CCCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OCC)c2)NC1=S 409091004 OLFGXQBYMJATBR-LCYFTJDESA-N 460.337 3.556 0 40 JHAB CCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1 409125528 MXODBRQTVXRPEW-UHFFFAOYSA-N 469.401 3.959 0 40 JHAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409155578 LTAXEZVOQQAOSC-UHFFFAOYSA-N 488.411 3.650 0 40 JHAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Br)c1 409160416 YIZVJVQUQPHWQM-UHFFFAOYSA-N 494.802 3.892 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1ccc2c(c1)OCCO2 409198739 KLGCTFFUYYJUEM-CAOOACKPSA-N 491.319 3.601 0 40 JHAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 409375702 ODBDHOUCSQGWSN-MRXNPFEDSA-N 476.320 3.586 0 40 JHAB CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(-c4ccc(OCc5ccccc5)cc4)nn23)C1 1505838453 OPRMMXKBLOZAOB-GOSISDBHSA-N 469.592 3.571 0 40 JHAB Cc1ccc(OCC(=O)N2CCN(CC(=O)N3CCc4sccc4[C@@H]3c3ccccc3)CC2)cc1 1522916910 LBOCCHNXEVPXPZ-NDEPHWFRSA-N 489.641 3.754 0 40 JHAB COc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc(OC)c1 1332017 CHJMMDAQKPEACO-CYBMUJFWSA-N 456.568 3.660 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373735 ZLPYSUVVHXQHOB-UHFFFAOYSA-N 474.565 3.633 0 40 JHAB CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)ccc1O 1457753 HCDUXVXTTVDJDB-UHFFFAOYSA-N 453.491 3.513 0 40 JHAB COc1cc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c(OC)cc1NC(=O)c1ccccc1 2635631 OZVIJFSIYMWIDY-QFIPXVFZSA-N 465.506 3.942 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)sc(C(C)=O)c1C 8441464 XASLXMNKGKGLEB-UHFFFAOYSA-N 474.564 3.960 0 40 JHAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1 8680665 PKOBMPJIEHESHQ-VWLOTQADSA-N 493.560 3.830 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 8767315 UCSQUGJXYVMQTP-HXUWFJFHSA-N 492.649 3.538 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1cccs1 8816873 YVZUYYSKVSOXTH-KITICZKCSA-N 478.595 3.676 0 40 JHAB C[C@@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc2c(c1)OCCO2 8900011 HBARTHVRKVYKIJ-CYBMUJFWSA-N 453.545 3.835 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(N4CCOCC4)nc3)[C@@H]2c2cccs2)cc1 9052883 UUONIFOUNGIJMD-SQJMNOBHSA-N 476.602 3.699 0 40 JHAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1 9119898 FKRYTJNNHOVVIC-UHFFFAOYSA-N 481.622 3.717 0 40 JHAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C)c3C)nc2N)cc1C 9152138 DLVIPXFLEQMOEL-UHFFFAOYSA-N 456.593 3.856 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9254517 MRTUZZVOZXPQSW-UHFFFAOYSA-N 477.995 3.902 0 40 JHAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)cc1 9420196 BXTOBWICNBNEJV-AREMUKBSSA-N 473.598 3.951 0 40 JHAB CCOc1cc2c(cc1/C=C/C(=O)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1)O[C@H](C)C2 9467793 GCFLLCVVWNVZFU-SNQZOLJRSA-N 465.550 3.868 0 40 JHAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9672585 HBIFHYCHMPCIEO-INIZCTEOSA-N 450.568 3.631 0 40 JHAB COc1ccc(NC(=O)COc2coc(CN3c4ccccc4C[C@H]3C)cc2=O)c(OC)c1 9716485 MXHBAOHYLXYFMM-MRXNPFEDSA-N 450.491 3.626 0 40 JHAB CN(C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCC2 9745381 SEUOWUUXXFYWNP-UHFFFAOYSA-N 474.936 3.697 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9781944 IFSSRYPVGGGSPO-XMMPIXPASA-N 479.602 3.594 0 40 JHAB O=C(CSc1nccn1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9797625 QDDFBUVWXQCIGV-UHFFFAOYSA-N 470.620 3.837 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1CN1CCCCC1 9870058 FCMCWDHHMBYUAE-UHFFFAOYSA-N 469.651 3.706 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9870806 JATXXTQDANXQJM-GOSISDBHSA-N 478.998 3.817 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10111034 UYIDOHMQERZZFI-INIZCTEOSA-N 469.003 3.651 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCS(=O)(=O)c2ccc(F)cc2)cs1 11202087 UYCBHULBYUPSFQ-UHFFFAOYSA-N 462.524 3.874 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1 11357164 HHBFYHIFCHQWKW-UHFFFAOYSA-N 457.577 3.937 0 40 JHAB C[C@H](Oc1ccc(Br)cc1Cl)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 11399713 DVXOOBICXJEJNC-NSHDSACASA-N 461.765 3.759 0 40 JHAB O=C(CSc1nnnn1Cc1ccco1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 11742271 ZKMWXJDHIWIBNP-OAHLLOKOSA-N 456.578 3.907 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)ccc2=O)cc1 11914684 HWXXWHMYARZFTC-UHFFFAOYSA-N 474.542 3.700 0 40 JHAB O[C@H](COc1ccc(Br)cc1Br)CN1CCN(c2ccccc2F)CC1 12420380 CNLVOWAMLOVFJG-HNNXBMFYSA-N 488.195 3.913 0 40 JHAB O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12772347 VSUOSDKIHRRDNE-LJQANCHMSA-N 489.557 3.748 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13023935 QNPHKYALNYLYTP-XMMPIXPASA-N 456.550 3.906 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)c1ccco1)CC2 13086003 XGUGCLOAMRYNBS-DEOSSOPVSA-N 474.469 3.655 0 40 JHAB O=C1CCc2cc(-c3csc(NC(=O)c4cccc(S(=O)(=O)N5CCCC5)c4)n3)ccc2N1 13110256 LEJOLGCSQHDNPW-UHFFFAOYSA-N 482.587 3.732 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1 13151144 OMVWTSVQEYYHNQ-LJQANCHMSA-N 481.018 3.646 0 40 JHAB CCC[C@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501036 WXCBSBODRMJCCQ-RUZDIDTESA-N 474.609 3.792 0 40 JHAB Clc1cccc(N2CCN([C@H](c3ccncc3)c3nnnn3CCc3ccccc3)CC2)c1 13561826 JTCXIRYRRVURLQ-XMMPIXPASA-N 459.985 3.876 0 40 JHAB O=C1C[C@H](Sc2nc3ccccc3c3nc(-c4cccnc4)nn23)C(=O)N1c1ccccc1 13640159 NWIOKNHULRJDAA-IBGZPJMESA-N 452.499 3.764 0 40 JHAB O=C(CCc1ccc(-c2ccccc2)o1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14121517 OHLMWWVKNZBIJI-UHFFFAOYSA-N 458.511 3.678 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)C[C@H](C)O1 14122075 MXXNJDKZSKLARK-IRXDYDNUSA-N 475.574 3.704 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCCC1 14181034 KKCMHCOHRBGMCU-UHFFFAOYSA-N 478.540 3.777 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 14412716 FVMIZDPABUJANE-UHFFFAOYSA-N 482.558 3.634 0 40 JHAB COc1ccc(CC(=O)N2CC[C@H]3CC(=O)N(CCc4cccc(OC)c4OC)CC[C@H]3C2)cc1 15672743 NGCRBHJWCMTYAN-GOTSBHOMSA-N 480.605 3.585 0 40 JHAB biogenic,in-vitro CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)CC1 15741123 LNTIVGMIWXFEFE-UHFFFAOYSA-N 497.976 3.655 0 40 JHAB Cc1c(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3 16145878 QIHITDNUWPSOCY-UHFFFAOYSA-N 464.591 3.984 0 40 JHAB Cc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)s2)c(N)n1 17135957 AWBKKVOYFXETSX-UHFFFAOYSA-N 499.437 3.755 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCSCc1cccs1 18109229 LRFSRTYGRYZWAX-UHFFFAOYSA-N 452.667 3.905 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccccc2)cc1 19856577 KNCLCECYEPMUKB-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2cccc(F)c2F)CC1 20045528 LWTOAUFNDMXZDT-UHFFFAOYSA-N 458.530 3.626 0 40 JHAB O=C(CN1CCN(Cc2ccc(-n3cccn3)cc2)CC1)Nc1ccc(OC(F)(F)F)cc1 20961838 PJCZRYDFDLOMIP-UHFFFAOYSA-N 459.472 3.527 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)cc1 22259511 QBWPABJWPBWBKK-HNNXBMFYSA-N 484.359 3.639 0 40 JHAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 22286981 WUXKAPQPPFCUPH-QFIPXVFZSA-N 479.955 3.596 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698267 MNKMBKBHRDFNQJ-DEOSSOPVSA-N 465.550 3.676 0 40 JHAB O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1)N1CCCCCC1 22931275 BAMFUQCCGGIEJM-VWLOTQADSA-N 492.689 3.887 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 24573180 DENRECXSYHCZHY-AREMUKBSSA-N 493.629 3.623 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@@H](c3ccccc3OC)N3CCCC3)cc2)c1C 24823768 WCHDMFGFWKEUKZ-DEOSSOPVSA-N 476.577 3.933 0 40 JHAB CN1N=C(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)CCC1=O 27450376 XDONKYDZKUBYLS-OAHLLOKOSA-N 477.384 3.693 0 40 JHAB CCOC(=O)C1=C(CN2CCN(Cc3ccc(F)cc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 28631961 AZLVOQPLQTYSJF-VWLOTQADSA-N 480.584 3.547 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1C 32640345 LFZUFRSIIHFVTB-VQTJNVASSA-N 478.039 3.979 0 40 JHAB COc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1S(=O)(=O)N(C)C 32738756 WTDQLPGMFDGDAT-UHFFFAOYSA-N 450.513 3.565 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OC 33405668 CCEGWCMZLJOBDM-UHFFFAOYSA-N 484.574 3.551 0 40 JHAB CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1 38599900 JUMIDJUZUBPQHV-FOECPVOOSA-N 491.584 3.596 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 38771401 IAUYLTZTVFCERE-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 44840964 IYOWMLMYFNZEQX-UHFFFAOYSA-N 469.847 3.511 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCC2)cc1 44857227 XXZFXIYWWQWQFR-UHFFFAOYSA-N 463.603 3.794 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc(Cl)c1 44873202 HQFVMQFJZNKYFM-UHFFFAOYSA-N 464.031 3.798 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2Cl)c1=O 57490937 MRRYAGSQRVZIBO-UHFFFAOYSA-N 459.886 3.654 0 40 JHAB O=C([C@@H](NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccccc1)N1CCCCC1 57727665 YVHXPKAFJNWOHV-DEOSSOPVSA-N 455.624 3.705 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1 67237359 JWJOSOOZEBMSIT-UHFFFAOYSA-N 466.494 3.679 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689681 CEOWDSLVEGXUTC-SANMLTNESA-N 492.620 3.695 0 40 JHAB O=C1C[C@H](N2CCC(Oc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1Cl 100430889 WUEUMVANTBDQAA-KRWDZBQOSA-N 463.317 3.897 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@H]1c1ccccc1OC 103828622 DQPAGHIJKYJZMG-QFIPXVFZSA-N 469.563 3.913 0 40 JHAB Cc1cc(Br)c(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(Br)c1 104927701 VDFZGGODJVRVLN-UHFFFAOYSA-N 495.127 3.552 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)CC2)cc1 105058774 SLNYTYHTYPQXJM-UHFFFAOYSA-N 457.596 3.563 0 40 JHAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Br)cc1 113481928 ZYPMQDYXPQGRIY-UKRRQHHQSA-N 463.422 3.931 0 40 JHAB COC[C@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 218233674 LDXFJHFURRMROB-JENIJYKNSA-N 454.411 3.616 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)c3cccc(OC)c3)CC2)cc1Cl 222602743 YIFKUAHWFNHHLS-UHFFFAOYSA-N 466.987 3.811 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)COc2ccccc2OC)cc1 223241650 RHHKSTUXGISTST-SZHLLGMXSA-N 450.491 3.651 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C(C)C 223317199 ZLSVPSSGYOJAQZ-QZTJIDSGSA-N 490.622 3.930 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 223663685 MLSZQXPFCFMWQZ-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224788449 DMQWIWQUKNUHOK-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2 224925390 GGIPMCGNMDVQAA-QFIPXVFZSA-N 457.596 3.750 0 40 JHAB COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccccc2Cl)no1)S(C)(=O)=O 225440203 FRZLLLVPDMHUQB-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1 225498937 MERDLFDNHWIZNT-DNQXCXABSA-N 454.559 3.879 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)C[C@H]2c2ccccc2OC)cc1 257209883 BSGMBYJDBHZLLB-QHCPKHFHSA-N 460.534 3.888 0 40 JHAB COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccc(C)cc2)cc1 257269400 MPUWVKBDNBLFRQ-AREMUKBSSA-N 486.568 3.727 0 40 JHAB CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 257480110 MAYJEFRPIKEYBL-XFBYTGLDSA-N 454.519 3.925 0 40 JHAB endogenous,in-man Cc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC(C)(C)O2 260895269 HOXKNDXEEREAQX-LAUBAEHRSA-N 460.571 3.953 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260927898 HFWZXCHHHXTXBA-OALUTQOASA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261006521 SQEPINDSMPRECL-QPPBQGQZSA-N 487.666 3.792 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)cc1OC 408554955 VVJYJBRKPDPPRF-AWEZNQCLSA-N 483.384 3.506 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 408584840 VUTLAWPZLOWECH-UHFFFAOYSA-N 480.970 3.755 0 40 JHAB Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)ccc(Br)c1Cl 408647564 VATBLTIFCVUHHW-GFCCVEGCSA-N 469.719 3.534 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408664085 JIHKANFVZNHHGH-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB COc1ccc(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 408664231 OFKQURUXWAOSQG-ZBZZNMDLSA-N 488.540 3.664 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)s1 408685610 LVSPDFGNSBZMTL-UHFFFAOYSA-N 489.779 3.862 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1 408837733 MKIHMKRCUXRIKG-PZHBDVNGSA-N 482.989 3.850 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 408926891 UXDSJUIFYZAOHU-DLBLZJNESA-N 492.597 3.594 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2ccccc2)cc1OC 409004275 PBPPCSNGRPJZSR-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccc(C)cc2)cc1 409023053 GHPGNHUTWNXCLA-UHFFFAOYSA-N 495.601 3.976 0 40 JHAB CC(C)Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 409134374 PACJUZSMZMBISI-HNNXBMFYSA-N 475.339 3.771 0 40 JHAB Cc1cc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1Cl 409389599 HPMARROWXYQNIS-UHFFFAOYSA-N 470.986 3.566 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)Cc2ccccc21 643554209 NHDCULVWQYCDLQ-RUZDIDTESA-N 498.627 3.910 0 40 JHAB CC(=O)OC[C@]1(CC(=O)N2CCCC2)CCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 643586819 DURXHBYMZUYIAI-XMMPIXPASA-N 457.958 3.886 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)cc1 648745 OZQJLMLATBINNE-UHFFFAOYSA-N 453.568 3.952 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C3CCCC3)cc2c1 928097 XNTKWBFUDJSJFC-UHFFFAOYSA-N 488.592 3.915 0 40 JHAB Cc1cc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2F)ccc1-n1cnnn1 934117 JQTICZQNIBHHPA-UHFFFAOYSA-N 451.527 3.543 0 40 JHAB CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n(C)c1C 1873946 XLNKAJRAOOBMBT-UHFFFAOYSA-N 485.562 3.545 0 40 JHAB COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc(OC)c1OC 2092984 GFHAASLYPJJUBP-LVXARBLLSA-N 491.588 3.925 0 40 JHAB biogenic Cc1cccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)c1 2264508 NUPLXICSYKGBBT-DQRAZIAOSA-N 450.523 3.591 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2288532 CBCDJURVLKCZRU-MFUBYVTQSA-N 492.597 3.549 0 40 JHAB O=C1/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2ccccc2N1Cc1ccccc1F 2415246 FVQYTVRAXDSUNG-MRCUWXFGSA-N 472.476 3.561 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1 3216035 VZKDFSGUYUHMSG-LJQANCHMSA-N 490.581 3.963 0 40 JHAB C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 3527940 IJCDZRQMXOAUPW-NSHDSACASA-N 466.487 3.676 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 4388718 NYIWXDVUZNBZIS-QHCPKHFHSA-N 492.511 3.807 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(F)cc1 6501064 DZVAODJXKSOYPD-FQEVSTJZSA-N 468.533 3.641 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1CCOC 6860755 BTASNVXDLVPNRV-UHFFFAOYSA-N 486.594 3.911 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3 8582959 CMRUEJARHUJPGR-RUZDIDTESA-N 484.560 3.943 0 40 JHAB aggregator Ic1ccccc1-c1nn2c(Cn3cnc4ccccc43)nnc2s1 8706845 WMYVTYPVRRXLGC-UHFFFAOYSA-N 458.288 3.855 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)n2C)cc1 8772060 JUDANHDZZZJCFQ-GOSISDBHSA-N 458.609 3.543 0 40 JHAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c1 8851129 BATUEWDLYIUFFX-UHFFFAOYSA-N 471.560 3.835 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 8855514 TYAUTMJVKLZATF-NRFANRHFSA-N 488.679 3.644 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C2=O)c1C 8965793 HJKXYVIMJYJZIA-LMKMVOKYSA-N 453.539 3.970 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1C 9303120 YNYPNEBUOBMIBX-UHFFFAOYSA-N 466.592 3.954 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OC)cc3OC)s2)cc1 9364722 GAEAYGIRZUAAIT-UHFFFAOYSA-N 460.537 3.547 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NC(=O)c1cccs1 9379019 KAQMAPIUNYUFEG-UHFFFAOYSA-N 464.528 3.773 0 40 JHAB Cc1sc2ncnc(SCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2c1C 9460398 RBBNVLMEPUHOMF-UHFFFAOYSA-N 453.593 3.907 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@H]4C)c3)cc2NC1=O 9496962 KZRURJBMULPYNK-CVEARBPZSA-N 477.542 3.798 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1C(F)(F)F 9664770 VXBDLAOZAMVVBR-UHFFFAOYSA-N 470.469 3.676 0 40 JHAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1 9862815 YUDXWTNJKWJZCH-UHFFFAOYSA-N 466.563 3.931 0 40 JHAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccccc1 9878349 UAPLDZDJJDWXHD-UHFFFAOYSA-N 469.914 3.660 0 40 JHAB O=C1c2ccccc2C(=O)N1CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881462 AQLACXRAEURPDC-UHFFFAOYSA-N 451.527 3.738 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 9930548 ZLMSMJQBCFQGKK-UHFFFAOYSA-N 469.607 3.742 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc1 9934154 IAGZTWSFJBBDNP-QFIPXVFZSA-N 491.500 3.831 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)Cc2c(F)cccc2Cl)c1 9963917 OYEOLFVKIQNJGT-UHFFFAOYSA-N 470.950 3.542 0 40 JHAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10224643 DLRMQGCPQFDXPN-UHFFFAOYSA-N 454.534 3.717 0 40 JHAB Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1-n1cccc1 11329894 HRZRQVLGWGLPQU-UHFFFAOYSA-N 494.617 3.659 0 40 JHAB COCCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 11914914 MUJNXVLLTADOKF-QHCPKHFHSA-N 467.522 3.698 0 40 JHAB CC(=O)c1ccc(N2C(=O)C[C@H](N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)C2=O)cc1 12321528 STOABTCVMCLHKB-NRFANRHFSA-N 471.435 3.959 0 40 JHAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 12414331 WGXKQTUKPJEOKR-UHFFFAOYSA-N 468.959 3.991 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)Nc1ccc(N2CCCC2)cc1 12528576 XAHDYQRIWCDMGD-UHFFFAOYSA-N 497.448 3.539 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 12548058 UUPQEQISPHEUFC-UHFFFAOYSA-N 488.617 3.943 0 40 JHAB O=C(CN1CC=C(c2ccc(O)cc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12549221 CEPKOUGSEXLAEV-UHFFFAOYSA-N 461.484 3.975 0 40 JHAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3cccc(C)c3)c2)CC1 12552975 YRPSZJLUTFTBQL-UHFFFAOYSA-N 491.613 3.695 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)c(C)c1 12760751 LJNRAIVELHWOAC-HSZRJFAPSA-N 498.624 3.791 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2ccc(OC(F)F)c(OC)c2)c1 12816385 DKZBPNGIACQDEB-UHFFFAOYSA-N 461.458 3.823 0 40 JHAB CC1=CN2C(=NC(=O)C[C@@]2(C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)C=C1 12880258 WXYLRESOHPOMTN-VWLOTQADSA-N 468.985 3.591 0 40 JHAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12984917 OAAWMEUIGAOEJR-JOCHJYFZSA-N 460.571 3.989 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1 13109370 IWFGGIZGZCIFSU-HZPDHXFCSA-N 486.428 3.868 0 40 JHAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Cl)cc1Cl 13149115 IZBAGBOFYYSWPN-CYBMUJFWSA-N 481.357 3.995 0 40 JHAB COCCNC(=O)c1c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 13164888 SUPBGQSYGHHCKB-IBGZPJMESA-N 499.633 3.550 0 40 JHAB COc1cccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2ccc(F)cc2)c1 13503279 MSWNRVCUTWKQBH-UHFFFAOYSA-N 492.536 3.857 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2OC)CC1 13504829 PWXNNAHOZDOBCN-SANMLTNESA-N 488.567 3.789 0 40 JHAB CCc1ccc([C@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1 13509135 MFSQZFGIRMWUFH-AREMUKBSSA-N 489.551 3.670 0 40 JHAB COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@H]21 13654007 HQHONMSTDOVYEZ-FVTFTPSCSA-N 450.560 3.551 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccccc1)S(C)(=O)=O 13685815 HIKYGDGGXCZYBU-HSZRJFAPSA-N 465.575 3.800 0 40 JHAB CC(C)[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]12 13719830 VNOWCQLTELBJEK-CHCBTGSZSA-N 494.526 3.515 0 40 JHAB CCc1nc2ccccc2c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C 14094781 NPUFMFVQUJIBRH-UHFFFAOYSA-N 457.527 3.518 0 40 JHAB Cc1cc(N(CC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)ccc1Br 14153973 AOIKTRRWIWOVNB-UHFFFAOYSA-N 485.469 3.882 0 40 JHAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1 14201709 MJWBIPGWSDJUKX-DEOSSOPVSA-N 482.540 3.609 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 14369742 JCNSYKCGMWUOGA-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N[C@H](CN1CCOCC1)c1ccccc1 15496802 CPAWXMWGKBIMJP-RUZDIDTESA-N 457.578 3.622 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 15971598 RBIAMICMBOBXAV-JLMYGFKKSA-N 476.536 3.644 0 40 JHAB O=C(NCc1ccccc1Cl)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844240 LZEOUXHYCWIDQT-UHFFFAOYSA-N 494.013 3.982 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc(-c2ccc(C)cc2)no1 18947179 JEZRDZQVOALXMF-UHFFFAOYSA-N 484.578 3.800 0 40 JHAB CCN(Cc1cccc(F)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O 19313769 BHJMARPORVCRCN-NRFANRHFSA-N 452.313 3.948 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c(OC)c1 19860753 BJUDWKHMBNYTFX-MRXNPFEDSA-N 452.960 3.538 0 40 JHAB CCN(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 20014702 WDEUUIAFYBWMEM-CYBMUJFWSA-N 475.394 3.899 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCOCC1 20110589 FJUFXRJUZXCYLO-VWLOTQADSA-N 480.586 3.544 0 40 JHAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 20461181 RAYUAIPFNOJPTC-DEOSSOPVSA-N 452.576 3.839 0 40 JHAB Cc1c(CC(=O)N2CCN(CCO)CC2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 20622591 WZYMXCJWQCWAAY-UHFFFAOYSA-N 478.520 3.641 0 40 JHAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N3CCN(CC)CC3)ccc2c1=O 20647819 LFCOIHYKEMPFAR-UHFFFAOYSA-N 452.507 3.527 0 40 JHAB Cc1c(CCC(=O)NCCN2CCOCC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 20759480 BRHXPJXNRZZGDQ-UHFFFAOYSA-N 460.530 3.896 0 40 JHAB biogenic COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 21270103 DFWFEUDHBYMBGS-XDHOZWIPSA-N 493.497 3.594 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1 21797102 JQLNTFKEJJNFMP-UHFFFAOYSA-N 461.522 3.685 0 40 JHAB C[C@H](OC(=O)CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)C(=O)Nc1ccc2ccccc2c1 22104910 RFWHBKPOJGBTGA-MYUZEXMDSA-N 473.529 3.653 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(OC)cc2)cc1 22247888 RYSUZOQSQNARCX-UQBPGWFLSA-N 482.602 3.861 0 40 JHAB COc1ccc(-c2nc(C)c(C(=O)NC[C@@H](c3ccc(OC)c(OC)c3)N3CCOCC3)s2)cc1 22702970 ZBTNOLMSHMEPQH-NRFANRHFSA-N 497.617 3.948 0 40 JHAB COc1ccccc1CN1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 22929289 QEJJYAJLPMDIFD-SANMLTNESA-N 490.558 3.915 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2noc(-c3ccsc3)n2)c(C)c1C 23005671 KRCMADZRVFAJGV-UHFFFAOYSA-N 463.581 3.752 0 40 JHAB CCn1c(CN2CCN(c3ccccc3F)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 23956918 AUHXOMFOQQKBNV-UHFFFAOYSA-N 485.629 3.692 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 24611590 RVWDPJJEQZQNKL-UHFFFAOYSA-N 471.623 3.658 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@H]4CC[C@@H](OC(C)=O)[C@]4(C)CC[C@]3(O)[C@]2(C)[C@@H](OC(C)=O)C1 25544659 DINVVYUMTHIWBX-ZAGLESSSSA-N 450.572 3.549 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)CS[C@@H]2c2ccc(Br)cc2)cc1 32594595 FCZQTYBKLYZGQF-LJQANCHMSA-N 463.353 3.839 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N1CCN(C[C@H]2CCCO2)CC1 32987892 XHCIKQKORDFTFQ-NDDJGDGRSA-N 463.409 3.883 0 40 JHAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 34856480 YLUQWJAHLLAJBJ-DHMIZTNRSA-N 451.526 3.888 0 40 JHAB C[C@H](NC(=O)NC[C@@H]1CCC[C@H](CNC(=O)N[C@@H](C)[C@H](O)c2ccccc2)C1)[C@@H](O)c1ccccc1 35188612 NDOPSHDTPFIOSL-XOZDTIMBSA-N 496.652 3.635 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)=O)cc3)C2=O)cc1Cl 35316084 HUJPDCJMJKNTAI-GIJQJNRQSA-N 460.895 3.949 0 40 JHAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)CN1C 35488902 CZSNLUMFYPBMKZ-RMQVNJIYSA-N 474.488 3.939 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)C1=O 36389964 FKWTXLGOTFOCPX-DHLKQENFSA-N 494.642 3.732 0 40 JHAB CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)O 36569694 QCIRGEIYCQXWBQ-LJQANCHMSA-N 473.591 3.994 0 40 JHAB biogenic O=C1[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 36626585 RVEAPPBFAIJQKQ-UMWMELAKSA-N 476.579 3.820 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)COc4ccccc4)c3)cc(=O)n2o1 41077253 CGIOXIRIGGZQMY-UHFFFAOYSA-N 467.865 3.624 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 44875179 MZUVCISWEJLWKU-UHFFFAOYSA-N 487.641 3.670 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(Sc4ccccc4)nccn3c2=O)c(Br)c1 49008803 AGLMKIOVEUOCNF-UHFFFAOYSA-N 470.352 3.752 0 40 JHAB CCN(C(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)c1cccc(C)c1 57428978 HCCHVQISEYZYGT-UHFFFAOYSA-N 455.486 3.854 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 57680220 CVLJCBJIGSVTKU-GIRPNKPCSA-N 480.536 3.971 0 40 JHAB O=S(=O)(N[C@H]1CCCC[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 58085843 QQYNBGDRAKCUCB-FCHUYYIVSA-N 451.995 3.891 0 40 JHAB Cc1c(C(=O)Nc2ccc(F)cc2F)nnn1CC(=O)Nc1ccc(Br)cc1 67322632 AAUIURWOXYYWND-UHFFFAOYSA-N 450.243 3.518 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 89267829 JUNOZAFSKQORKW-UHFFFAOYSA-N 478.567 3.538 0 40 JHAB CCCC[C@@H](C(=O)OCC(=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 100615156 LUVMLAFXFMGZBS-CCMMITDPSA-N 455.938 3.678 0 40 JHAB COc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)n2C 100821049 YYLKCNZZCOFFPM-IZHYLOQSSA-N 481.599 3.810 0 40 JHAB COc1ccc(-n2nc3c4cc(C(=O)NCCc5ccc(OC)c(OC)c5)ccc4[nH]cc-3c2=O)cc1 101281822 RFGTZUDVPXPMKD-UHFFFAOYSA-N 498.539 3.817 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(F)cc2)cc1OC 113935682 KRCXKPOJAXSFQU-UHFFFAOYSA-N 480.464 3.955 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 205695603 SLQFRPIOUQRYCN-IZZDOVSWSA-N 479.146 3.820 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 222598495 TWLDQOMUWCPJFW-CQSZACIVSA-N 475.061 3.874 0 40 JHAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223244470 WMHWEKXBPCTTGL-YADHBBJMSA-N 494.573 3.662 0 40 JHAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc(Cl)c1Cl 223597587 GAXAJDMEHJBNOA-UHFFFAOYSA-N 471.406 3.624 0 40 JHAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(CN3CCCC3=O)cc2)c1 223746903 UJBCYZDJOMHLAA-JLPGSUDCSA-N 457.530 3.798 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224211853 GWNFDWVEEMJICB-XMMPIXPASA-N 499.677 3.936 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 224529071 UXYGYFMVDHZQEA-QFIPXVFZSA-N 454.567 3.949 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C 224655759 NNXUNNVDTKXESU-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224815068 BTDRRJQWKGXQRY-UHFFFAOYSA-N 482.558 3.945 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225189505 VFVVMTFNVCEQNV-DEOSSOPVSA-N 487.666 3.729 0 40 JHAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225886153 DEXWMNJPDJVRFC-PMACEKPBSA-N 467.687 3.982 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1 225952746 ULIWLUYPRPGTDW-LJQANCHMSA-N 452.960 3.916 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968125 PPRXSYZNBABDAI-KDURUIRLSA-N 486.661 3.854 0 40 JHAB NC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 257278549 OCRFLKMVPBSLAS-FQEVSTJZSA-N 457.379 3.719 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccc(F)cc1 408549163 QDPQTJKMLMHNIV-RQZCQDPDSA-N 462.861 3.523 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)N1CCCC1 408592395 KEPJTBKQYTYHRN-UHFFFAOYSA-N 482.528 3.844 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1 408660935 NWFVBENDBVPZGF-INIZCTEOSA-N 489.366 3.999 0 40 JHAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 408700258 BYWGBZCWBROGBR-UHFFFAOYSA-N 473.576 3.810 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 408706135 VWPKVJLSLLCZQA-UHFFFAOYSA-N 460.552 3.545 0 40 JHAB O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 408973618 ZPEWGPPXVCTMQE-FQEVSTJZSA-N 453.495 3.885 0 40 JHAB Cc1ccc(SCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 409189646 MFEANGBTUJFYPF-UHFFFAOYSA-N 498.626 3.870 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1O[C@H](C)C(=O)O 409247085 BROJFPAYZGNJPH-JVVDOCDTSA-N 470.503 3.531 0 40 JHAB CCN1CCC[C@H]1CNC(=O)c1ccc(Oc2ccc(C(=O)NC[C@H]3CCCN3CC)cc2)cc1 580595520 KANRWYPSZJYOHJ-PSWAGMNNSA-N 478.637 3.907 0 40 JHAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCCCC4)cc3)CC[C@@H]2O)c1 585287799 SBEZZCSWVQUBGL-VMPREFPWSA-N 482.665 3.853 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2ccccc2)n1 604382672 YNORZEATSQFHGO-OHUMZHCVSA-N 457.496 3.853 0 40 JHAB biogenic,in-vitro Cc1noc(C)c1CCC(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643560479 TUXXRVHYEDMBQH-SANMLTNESA-N 453.583 3.754 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC[C@H]3CO)ccc21 643574255 LOSUJVDFHJCGDO-SANMLTNESA-N 478.637 3.998 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2ccc(=O)n(C)c2)Cc2cc(F)c(F)cc21 643581143 ACCFEPKJQUULSQ-UHFFFAOYSA-N 488.579 3.553 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3cccc(OC)c3)ccc21 643584131 GDMBERAMWKOGMX-UHFFFAOYSA-N 453.583 3.658 0 40 JHAB Cc1ccnc(Oc2cc(NC(=O)NCc3ccc([C@]4(C)NC(=O)NC4=O)cc3)ccc2C)c1 1674945063 KXRNPAFYOSIJOF-VWLOTQADSA-N 459.506 3.867 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 1888904276 VEWDKLXFGYKBAN-QFIPXVFZSA-N 491.510 3.775 0 40 JHAB COc1cc2cc(CN(Cc3cccs3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 895972 SEJFEUNVFZQCES-QGZVFWFLSA-N 473.620 3.663 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 2173974 JRCULENENUHWNV-FNGUVFISSA-N 452.963 3.840 0 40 JHAB O=C1[C@@H]2C[C@H](CC1(Br)Br)C(=O)C(Br)(Br)C2 2570599 HZGGSLJHQVFWJG-RFZPGFLSSA-N 467.777 3.527 0 40 JHAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=S)N1C[C@@H]1CCCO1 2792890 QDJJVBBQWHAUCU-RBBKRZOGSA-N 466.607 3.571 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O)c1ccccc1 3337863 WZHHRYXFVQPJCB-SONOPUAISA-N 496.567 3.596 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O 3388982 XACREQFTQSOTKX-HXUWFJFHSA-N 480.746 3.825 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1 4144348 YCTJMJZFSGZSJA-ZEQKJWHPSA-N 480.561 3.744 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 6101371 PUQWYJCKRWPVAL-NRFANRHFSA-N 466.588 3.778 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1CCc1c[nH]c2ccccc12)Nc1ccccc1 8588243 BUJWWFZRBNRADJ-UHFFFAOYSA-N 456.531 3.641 0 40 JHAB C[C@@H](NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 8694033 WBGTXQQDGXXOEY-MRXNPFEDSA-N 498.523 3.527 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N1CCN(C(=O)C2CC2)CC1 8721127 OJZCUBWMBKLBNM-UHFFFAOYSA-N 482.009 3.761 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1C 8825495 CDOJTGPTDOSHME-UHFFFAOYSA-N 458.470 3.670 0 40 JHAB CCOc1ccc(CN(Cc2ccccc2)C(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 8868107 LHZOXCBYOVUXMR-UHFFFAOYSA-N 459.955 3.775 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 8888688 BEPFUMQTAUAOHK-UHFFFAOYSA-N 467.547 3.559 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918918 MRVVQWFQCZGRKX-UHFFFAOYSA-N 471.510 3.627 0 40 JHAB O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9140902 NHJPHJTYKJWWFE-HXUWFJFHSA-N 465.893 3.584 0 40 JHAB O=S(=O)(Nc1cccc(/C=C/c2ccccn2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9244379 PMUJXYBRWOIUNK-MDZDMXLPSA-N 469.588 3.837 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C 9256016 QCYHHESSRRMSHZ-OALUTQOASA-N 463.607 3.621 0 40 JHAB COc1cccc(-c2nc(CC(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cs2)c1 9283902 YGYCXGBYRYRPSM-UHFFFAOYSA-N 465.531 3.668 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 9390405 DXFYLGCTRCWSHD-UHFFFAOYSA-N 470.478 3.625 0 40 JHAB COc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1OC 9556415 JVGQFAUXNHWRSI-HXUWFJFHSA-N 461.580 3.568 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cccnc1Cl)n2CC 9631690 FGNKYNJUYCTJGZ-UHFFFAOYSA-N 482.031 3.866 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9640451 FOQSNPGHTSCKOI-UHFFFAOYSA-N 486.597 3.892 0 40 JHAB Cc1ccc2c(c1)[C@@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N2CC(=O)NCCc1ccccc1 9752907 VQBOEJZJLXYAIJ-HHHXNRCGSA-N 489.572 3.772 0 40 JHAB C[C@@H](NC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 9831383 ZUWPNKCGQQMJTA-LJQANCHMSA-N 451.530 3.903 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CC(C)C)c1 9934222 SSURFBZLGIBYIF-NRFANRHFSA-N 467.522 3.694 0 40 JHAB COc1ccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300918 OQJHDCUZSYZRGR-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 10371846 WSNNXPARHIYQLT-AWEZNQCLSA-N 472.348 3.701 0 40 JHAB C[C@H](OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ccc(F)c(Cl)c1 10842271 IYYCXHJYKXHICV-LBPRGKRZSA-N 474.963 3.899 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cc2C1=O 11221840 XWRPEQNIAQKNGO-UHFFFAOYSA-N 457.438 3.607 0 40 JHAB COc1ccc2c(CCNC(=O)CSc3nnnn3-c3ccc(C(C)C)cc3)c[nH]c2c1 11689928 WPTDBPNMYHCTEQ-UHFFFAOYSA-N 450.568 3.727 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)NCC12CC3CC(CC(C3)C1)C2 12531605 YZTCZJJTGHNIIL-QQJVBVIDSA-N 474.601 3.904 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1 12547309 LDBXPJJIQICXEX-NRFANRHFSA-N 461.591 3.658 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c1 12560665 YMGFYWXWRIKQEU-INIZCTEOSA-N 468.531 3.758 0 40 JHAB O=C(COc1ccc(Cl)cc1Cl)NCCNC(=O)COc1ccc(Cl)cc1Cl 12577215 NCJQIDATOISHHP-UHFFFAOYSA-N 466.148 3.990 0 40 JHAB C[C@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12631376 VWOIGLWBTJMQCU-KRWDZBQOSA-N 485.635 3.993 0 40 JHAB COc1cc2c(cc1OC)CN([C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CC2 12692019 DBQWKKUDWYTYMM-INIZCTEOSA-N 493.526 3.945 0 40 JHAB COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)N2CCCC2)c1 12786298 AQIDLOPQJTVFCV-VWLOTQADSA-N 499.677 3.666 0 40 JHAB COc1cc(CC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc(OC)c1OC 12811217 DJOKHZHRBJPHSH-INIZCTEOSA-N 488.606 3.743 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 12912080 JQNAANUAXCJJFR-QFIPXVFZSA-N 494.389 3.854 0 40 JHAB COc1ccc(-c2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N(C)OC)c3)sc2C)cc1 13027324 ANKZLOFXJRXKIZ-UHFFFAOYSA-N 477.564 3.570 0 40 JHAB C[C@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)[C@@H]1C 13059132 UCZSISXMKINUAK-BPYKYCOYSA-N 475.699 3.982 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13114739 PTGGJGOLERNAAU-CQSZACIVSA-N 481.906 3.640 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Sc1ccccc1 13164871 DQTMEYJENJXOEM-UHFFFAOYSA-N 484.599 3.876 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 13165109 WKQKLJIVQXZGDP-FQEVSTJZSA-N 499.658 3.656 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC 13497081 UQRPVARRWZHLEW-AREMUKBSSA-N 493.608 3.877 0 40 JHAB Cc1ccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498535 LMVJKZQBEOKUQU-UPVQGACJSA-N 476.581 3.995 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13498777 OMGRBUNOEPDYRI-QHCPKHFHSA-N 468.602 3.702 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCCC4)CCCC3)cc2c1 13501240 GMOUEBLOSGQHDU-UHFFFAOYSA-N 464.614 3.982 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13506922 CZDQLHJOFMOIDV-DEOSSOPVSA-N 463.534 3.740 0 40 JHAB CCN(c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccccc1 13584893 MWZQIDJJFYXDTH-UHFFFAOYSA-N 498.601 3.657 0 40 JHAB CCn1cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)c2cc3c(cc21)OCO3 13719534 MDRVUWQXUSPGJO-UHFFFAOYSA-N 454.910 3.527 0 40 JHAB CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(CCOc3cccc4ccccc34)CC2)s1 13776325 XABBWYVQOCTNOZ-UHFFFAOYSA-N 481.622 3.757 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 13857985 HMCSROSWXOPNCS-UNWWEEKCSA-N 478.548 3.992 0 40 JHAB COc1cccc(-n2nc(C)c(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C)c1 14202179 LVSIPCBYSFMNKT-UHFFFAOYSA-N 476.577 3.503 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(I)c2)CC1 14273493 NXQQNERRNNBZAR-UHFFFAOYSA-N 463.319 3.602 0 40 JHAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(F)c(F)c3)co2)s1 16047780 JICPTIJQVVWOLA-UHFFFAOYSA-N 453.448 3.630 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)o1 16194023 SEBYAFBQBSAFMY-MRXNPFEDSA-N 474.473 3.947 0 40 JHAB O=C(NCCc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 16636190 ZVZSJBWMWJSYJY-UHFFFAOYSA-N 477.797 3.640 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1 16683344 UCIUBECPRILNQF-UHFFFAOYSA-N 462.575 3.780 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1 17733618 UHQVZSVCPQSKCM-UHFFFAOYSA-N 494.447 3.941 0 40 JHAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)CCN3C(=O)COc4ccccc43)cs2)c1 17989536 NTHYIQDWAGUHAF-UHFFFAOYSA-N 479.558 3.800 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 18204235 IJHGAASGFRWTMI-OAHLLOKOSA-N 466.987 3.635 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)C1=O 18415737 LBIOPPMIQSEUAR-ZEQKJWHPSA-N 465.550 3.519 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935493 MVPIGUXJVBZJCU-KRWDZBQOSA-N 450.988 3.641 0 40 JHAB O=S(=O)(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(OC(F)(F)F)cc1 20629350 UJAAYJNVMVJKEC-UHFFFAOYSA-N 459.471 3.832 0 40 JHAB COc1ccc(OCCN2CCN([C@@H](C)C(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 22912649 RFPWDJKFLIDPSH-QFIPXVFZSA-N 487.600 3.950 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)c1 22928690 UNLNARBZEVNRTQ-RUZDIDTESA-N 462.598 3.713 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nnc(NC(=O)[C@H]3CC=CCC3)s2)c(=O)n(-c2ccccc2)n1C 23271097 UZAQKVWVZFIQKU-HOTGVXAUSA-N 498.634 3.750 0 40 JHAB COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O 23586626 YLZSHELGMOIMRT-HUUCEWRRSA-N 457.552 3.740 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(OC)cc1Cl 24492042 IYAZVJLHNJAOQI-GFCCVEGCSA-N 465.380 3.864 0 40 JHAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)N1CCN(Cc2ccccc2)CC1 25392621 VPPJHICCWCAOQW-KRWDZBQOSA-N 482.675 3.699 0 40 JHAB O=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 25487120 SBNURCAULCTHLF-IBGZPJMESA-N 484.350 3.684 0 40 JHAB NS(=O)(=O)c1ccc(OCCOC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc1 27010514 KHDANUWXVLZPCC-UHFFFAOYSA-N 466.490 3.924 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 32341487 RKLHETMPUYJGMM-UHFFFAOYSA-N 489.446 3.678 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(F)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640405 PTZAIYMRVHJJOB-FUHWJXTLSA-N 470.975 3.771 0 40 JHAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3cc(OC)cc(OC)c3)c2N)c(C)o1 33291857 IWKKXBPEEODBQY-UHFFFAOYSA-N 478.509 3.540 0 40 JHAB CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(C)N=2 33651129 HIRDSVSGGIEGJF-QKSFETHESA-N 484.577 3.960 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nc(NC[C@@H]3CCCO3)c3ccccc3n2)CC1 34138665 LDOXXOFJPHIIOE-IBGZPJMESA-N 493.633 3.670 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 34798121 AGMKCKYFGNRINN-NQIIRXRSSA-N 480.030 3.677 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F 36575880 JJMKZHGHCYFEMC-NQIIRXRSSA-N 488.466 3.750 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C)cc2Cl)CC(=O)N3)cc1 40399965 AGBDFDOXKRPMAY-CQSZACIVSA-N 453.886 3.548 0 40 JHAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1cccc(C(F)(F)F)c1 40477134 QBJMRSCCTLJTBG-UHFFFAOYSA-N 496.371 3.713 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(OC)cc1Cl 44900115 DYAFNNXJBKPCDU-GOSISDBHSA-N 481.014 3.970 0 40 JHAB COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)ccc1OC 58158551 AQZWMBBELFHDMN-COPCDDAFSA-N 468.525 3.711 0 40 JHAB O=C(Nc1ccccc1F)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 67245951 BIMCIFSLDOYCOW-UHFFFAOYSA-N 463.531 3.790 0 40 JHAB Cc1ccc2nc([C@@H]3CCCN3C(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)[nH]c2c1 72048808 HVYHOQYKYHFCQI-SFHVURJKSA-N 498.513 3.908 0 40 JHAB O=C(Nc1nccs1)[C@H]1CCCN(C(=O)NC[C@H]2CCN(c3cccc(Br)c3)C2)C1 84363658 KBCBAKAGIIYPES-CVEARBPZSA-N 492.443 3.792 0 40 JHAB CC(=O)Nc1ccc(OC[C@H](O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 95117108 BTDYLWTWEXETMR-OAQYLSRUSA-N 476.501 3.558 0 40 JHAB NC(=O)C1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CC3)CC1 96996468 OGVZIZRGKIIIJZ-AQTBWJFISA-N 455.514 3.788 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@@H]3C2=O)cc1 101167455 MJLHVGFCASZLIV-GOTSBHOMSA-N 455.474 3.719 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 108991902 JJJGAOYUZLOFQE-MRXNPFEDSA-N 481.578 3.615 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCC1 115251365 UQEPHUHZOGNHET-UHFFFAOYSA-N 485.606 3.748 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c2ccccc12 222584395 SMGDXZRUCOBQEX-UHFFFAOYSA-N 455.319 3.841 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222659327 NOVBSFRZHSJSNE-LSDHHAIUSA-N 481.412 3.883 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 223155961 GNRKDQGPKKDZGW-QHCPKHFHSA-N 487.666 3.737 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223193627 AUKGZKFOWKYCFM-QHCPKHFHSA-N 487.666 3.792 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1 224209837 AXQGTBMEHARFBR-UHFFFAOYSA-N 485.984 3.822 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2cccc(Cl)c2)cc1 224236357 XGTNKBHAHXNHDF-UHFFFAOYSA-N 459.058 3.732 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCCCC1 224295979 ZNPLUGDISLALBA-UHFFFAOYSA-N 456.486 3.819 0 40 JHAB COCc1cccc(NC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)c1 224679672 SFXGGSWSDYRNCK-UHFFFAOYSA-N 455.374 3.780 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224805229 CYXKJCITSNLTBZ-LJQANCHMSA-N 494.057 3.830 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC)c3OC)cc2)c1 225044290 KELYMUUUSZCBLK-UHFFFAOYSA-N 472.519 3.774 0 40 JHAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F 225609332 ZEBOBJLDYJCXBG-XZOQPEGZSA-N 467.570 3.670 0 40 JHAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1 257229763 FZKMCFVVMOQHCU-FQEVSTJZSA-N 463.553 3.529 0 40 JHAB O=C(O)CN(CCc1cccc(Cl)c1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 257294939 QWISYFDTIUYTMM-WTNAPCKOSA-N 462.949 3.967 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)C[C@@H]2c2ccc(OC)cc2)cc1 257308839 TYIGUXCTEOHMGB-XMMPIXPASA-N 460.534 3.888 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 260738406 AOYLYVUHDDOKMV-JOCHJYFZSA-N 499.677 3.872 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 260746437 XMXLOMPZXPIYRC-AEFFLSMTSA-N 481.014 3.776 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408527041 DEAMKPHFOAFLIR-LJQANCHMSA-N 452.532 3.666 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1NC(C)=O 408556477 CXTBEWOIVMRROT-UHFFFAOYSA-N 451.976 3.516 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(OC)c3)CC2=O)cc1 408615095 LSOQPYXTEASCJE-LJQANCHMSA-N 473.529 3.625 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1 408635591 FMVKCHALLDRDMN-UHFFFAOYSA-N 467.758 3.589 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1)c1ccccc1 408649642 YSMBOPDJMGMBMI-JOCHJYFZSA-N 456.498 3.714 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 408659962 UDZRDOLXDAZIFM-HXUWFJFHSA-N 466.534 3.651 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408663210 MGAHOUSJEIDYQF-UHFFFAOYSA-N 491.338 3.917 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)c(C)c1 408668004 QRSVTWFEBYHGAB-HPVGEICNSA-N 496.563 3.819 0 40 JHAB 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(c2ccccc2Cl)C1 408670563 SPLSXGGYRGOHLX-FJSPMQPASA-N 476.916 3.610 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)c(OC)c1 408701086 RBWVXVDGLQEAMG-GOSISDBHSA-N 476.595 3.875 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 409131549 JJSFNSXTUGQDBS-CYBMUJFWSA-N 472.394 3.926 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1 409206146 VQSOFSGIVKQNER-GFCCVEGCSA-N 459.337 3.683 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C 409356968 HQTXBRGRUYRHJF-UHFFFAOYSA-N 474.384 3.798 0 40 JHAB Cc1ccc(-n2ncc(NCc3ccc(N4CCN(C)CC4)nc3)c(Cl)c2=O)cc1Cl 613400658 ZJLLKCFFEAIGCQ-UHFFFAOYSA-N 459.381 3.607 0 40 JHAB CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(Cc4ccc(-c5ccccc5)cc4)nn23)C1 1505838419 BBNYEUZXYHZEQU-LJQANCHMSA-N 453.593 3.583 0 40 JHAB C[C@@]1(O)CCN(Cc2ccc(S(C)(=O)=O)cc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 1534639823 IFJIHWIHCQTPND-SONWIMMPSA-N 484.643 3.648 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccccc1Cl 950513 PTZJVUHVPXMRGY-UHFFFAOYSA-N 462.889 3.974 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(Cl)c1 2094059 VUEKREKCJIPFPM-FSNCLGKMSA-N 456.974 3.684 0 40 JHAB biogenic CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 2263774 DEXRSRMVRRBHLM-IBGZPJMESA-N 455.532 3.561 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)c1 2689844 SJKTYTSKVMZRLK-UHFFFAOYSA-N 472.497 3.897 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3c2=O)cc1 2693215 OHTHNEPPYXCDAY-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)sc2c1CCCC2 3255547 RFAPKHOFLJPGFE-PKNBQFBNSA-N 459.520 3.713 0 40 JHAB CSCC[C@H](C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O 3378872 JFLAJTWZBQRVBY-FZKQIMNGSA-N 460.939 3.628 0 40 JHAB COc1cc(OC)cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2cccc(C)c2)c1 3583461 DDXNETDBPJGLLP-UHFFFAOYSA-N 480.542 3.825 0 40 JHAB CCN(CC)CCCNC(=S)N(CCCN(CC)CC)Cc1cc2ccc(OC)cc2[nH]c1=O 6193054 UXEXJERCAKXEDN-UHFFFAOYSA-N 489.730 3.677 0 40 JHAB COCCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc3c(c2c1=O)CCC3 6904613 KDIJXWNLWRGIMW-UHFFFAOYSA-N 489.619 3.731 0 40 JHAB CC[C@@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCOCC1 8682539 TWWVNHQBPPSVEJ-IGKWTDBASA-N 484.346 3.590 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc(C)cn3)ccc2N2CCCCC2)cc1 8686581 XICLFKYFNHARNJ-UHFFFAOYSA-N 481.578 3.837 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8896668 HULPFVRCVUKFHB-KRWDZBQOSA-N 460.483 3.540 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)[C@@H]1CC(=O)N(C2CCCCC2)C1 9196964 LPPMEUMQIQMZEG-HXUWFJFHSA-N 481.618 3.948 0 40 JHAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(SC)c4)ccn3n2)cc1OC 9327532 JGSNQLZISAGVKX-UHFFFAOYSA-N 450.520 3.541 0 40 JHAB CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 9477115 GKRZJAOMQVLULI-XIQMRYHBSA-N 463.603 3.820 0 40 JHAB COc1ccc(NC(=O)/C=C/c2ccc(Br)o2)cc1S(=O)(=O)N1CCCCC1 9765817 AKYOHNFDWJVNLU-JXMROGBWSA-N 469.357 3.877 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1cccc(S(=O)(=O)N(C)C)c1 9789784 USEOBPCFZMPASW-UHFFFAOYSA-N 465.524 3.824 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2)C[C@@H](C)O1 9868432 PMHQOBHMDSRTBK-IAGOWNOFSA-N 472.563 3.778 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 9947117 ZKTWUNAIJAHBIL-PXNSSMCTSA-N 461.591 3.880 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4ccc(Br)o4)nc32)c1 11695406 SPCIEKFNIUJTBH-UHFFFAOYSA-N 494.309 3.931 0 40 JHAB Nc1c(S(=O)(=O)c2ccccc2)c(Nc2cccc(F)c2)nn1CC(=O)Nc1ccc(F)cc1 12415469 QYZSPGVGLJJTRY-UHFFFAOYSA-N 483.500 3.959 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 12525994 PMJICXRFFXJYHU-KRWDZBQOSA-N 456.495 3.539 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N[C@H]3CCSc4c(F)cccc43)c2c1 12622077 PQFCMTAHSZWKKL-FQEVSTJZSA-N 489.594 3.665 0 40 JHAB O=C(COc1ccccc1Br)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12746760 ZPOMWJGCDCBWLI-UHFFFAOYSA-N 479.396 3.592 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCCCN3CCOCC3)cc12 12754946 WBXBFBYHZRHSMO-UHFFFAOYSA-N 452.502 3.866 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1 12762269 IRWNKDWUXMPSHS-HXUWFJFHSA-N 482.474 3.982 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(CC(F)(F)F)[C@H](C)C3CC3)n2CC(=O)O)cc1 12778978 MZBUIFLBFMXTEB-CYBMUJFWSA-N 456.490 3.620 0 40 JHAB O=C(NCc1ccccc1OC(F)(F)F)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12917647 DQUBKUFGPXYHNT-UHFFFAOYSA-N 482.524 3.791 0 40 JHAB O=C(COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)Nc1cccc(Br)c1 13040877 RGAKANRBQROFKF-UHFFFAOYSA-N 460.328 3.875 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 13117927 IDKKBXPRYWADMD-HXUWFJFHSA-N 455.540 3.869 0 40 JHAB Fc1ccc(N2CCN([C@H](c3ccc(Cl)cc3)c3nnnn3C[C@H]3CCCO3)CC2)cc1 13504409 CQIUENRFABVTOC-FGZHOGPDSA-N 456.953 3.556 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 13505318 FMTYWDFUJPCIEZ-QHCPKHFHSA-N 464.570 3.842 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506593 RHVMFHNWXOMRBG-HSZRJFAPSA-N 467.497 3.570 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13506784 AOUPNUGKJDGFJP-DEOSSOPVSA-N 495.601 3.908 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13509115 WDGNPHMGHOCSIN-RUZDIDTESA-N 493.514 3.555 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 13554397 FGQMVJCITKTNAE-JDBHKMHASA-N 473.529 3.902 0 40 JHAB O=C(NCCc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13678570 LCYRNRYTJPFTTE-SFHVURJKSA-N 455.407 3.894 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13686026 BAXGOVQMWKILML-IBGZPJMESA-N 451.976 3.663 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1 14122112 PBMNOXGIUICMQL-SFTDATJTSA-N 469.626 3.720 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)C2=O)c1 14136615 PBFSVCABHPCVAO-XMMPIXPASA-N 493.520 3.655 0 40 JHAB CC1CCC2(CC1)NC(=O)N(C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)C2=O 14643945 JUGZRPVYYREWKM-LCSKWRJPSA-N 458.505 3.932 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCN(Cc2ccccc2)CC1 15345290 NCNSGVHFDOGAEM-UHFFFAOYSA-N 467.566 3.893 0 40 JHAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1)N1CCN(Cc2ccccc2)CC1 15673558 DRUHLAWIHKSWLB-DQEYMECFSA-N 488.632 3.756 0 40 JHAB biogenic,in-vitro C[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 15894243 XDVDTNLLGKCZCX-QPFJQWEWSA-N 469.585 3.630 0 40 JHAB biogenic CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1 16638655 LOKQVYXEFOLCNI-UHFFFAOYSA-N 480.590 3.552 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 17286977 HSZCDEKRJQGFKN-UHFFFAOYSA-N 473.414 3.742 0 40 JHAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18198381 ATFDFLWUUCBGRB-INIZCTEOSA-N 472.950 3.907 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccccc2OC)c(Cl)c1 20023397 OQVUTGUXXXXQTR-HNNXBMFYSA-N 454.976 3.683 0 40 JHAB O=C(c1ccc(CS(=O)(=O)N2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 20049634 NGTNBOFQMXJEFK-UHFFFAOYSA-N 462.015 3.618 0 40 JHAB Cc1ccc(CN(C)C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 20107614 KMMIQLLGWPKJMZ-UHFFFAOYSA-N 452.576 3.999 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20452944 FGILMHOOIAAAPZ-INIZCTEOSA-N 495.439 3.877 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)Nc1ccc(F)cc1 20574054 DFRVHLAYMXPGSF-XMMPIXPASA-N 465.481 3.883 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nnc(-c2c(-c3ccccc3)noc2C)o1 21404641 JJTATVQUXNBVFN-UHFFFAOYSA-N 453.476 3.769 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1OC 22523537 MVFVZOIKYCAZTA-QGZVFWFLSA-N 476.595 3.624 0 40 JHAB Cc1ccccc1[C@@H](CC(=O)OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)NC(N)=O 31074904 ZFZMCKUIJPRSOX-GGAORHGYSA-N 473.529 3.805 0 40 JHAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 31450260 JIGFMPFHZOYXDI-UHFFFAOYSA-N 476.533 3.583 0 40 JHAB COc1cc(-c2nnc(COC(=O)/C=C/c3c(Cl)nc4sccn34)o2)cc(OC)c1OC 39607475 OJOZRYSAJQIJNZ-SNAWJCMRSA-N 476.898 3.882 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)C1 40115766 QCCNFQIOBCHOAT-SFHVURJKSA-N 486.569 3.628 0 40 JHAB COc1ccc(NS(C)(=O)=O)c(NC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)c1 40146192 CKQNCZKNCHCRLA-ACCUITESSA-N 468.579 3.889 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C3CC3)[C@H](C)c3ccccn3)CC2)cc1 40146235 IGZIQFUTPGOKSM-GOSISDBHSA-N 457.596 3.633 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3[nH]ncc3c2=O)cc1Cl 51316603 PEOHSEBKYSYDOF-UHFFFAOYSA-N 477.880 3.780 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57493859 UKMXABVNTVOBQA-UHFFFAOYSA-N 453.589 3.578 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccccc1 59246158 NOXJOWZPMWPXPU-CUPKDKKMSA-N 482.561 3.641 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1Cl 65151025 NUEVLECWYUDXGL-UHFFFAOYSA-N 469.954 3.960 0 40 JHAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 95346143 IMMVMIKOQHAMIG-SJLPKXTDSA-N 460.715 3.734 0 40 JHAB COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc(OC)c1OC 96117594 DRKPBWAWWMKWKH-BFUOFWGJSA-N 463.556 3.519 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NC(=O)[C@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)c1C 103146469 HCNRGNVMAJGMBY-FUDKSRODSA-N 492.576 3.662 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103737953 PPHFPFYXVQGCDT-ZZPOTBMHSA-N 453.964 3.612 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)c1 108189179 NJSWMITULWDJCO-INIZCTEOSA-N 481.578 3.522 0 40 JHAB O=C(Nc1ccc(F)c(F)c1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136581429 FMCGJXRTDIOWFL-YYDVJCTNSA-N 492.526 3.505 0 40 JHAB C[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222670641 IVMRBHPEYDQQET-LBPRGKRZSA-N 492.903 3.773 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719369 WGFPVWAKYCAEPF-QFIPXVFZSA-N 499.677 3.737 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 222802952 XUKYJRZLTVVLSX-UHFFFAOYSA-N 488.537 3.647 0 40 JHAB Cc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1 222828940 YJAAENGSEJKFCT-UHFFFAOYSA-N 495.530 3.659 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1N1C(=O)CCC1=O 223093768 NBGUXVJBNCHHIM-RUZDIDTESA-N 464.543 3.725 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223148736 CVAJGNCHGMCKCE-FQEVSTJZSA-N 494.057 3.828 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223185983 TXUJTWVFLRLKRA-OAQYLSRUSA-N 494.057 3.783 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 223263891 IEKLWMFEXWJHRQ-UHFFFAOYSA-N 470.566 3.791 0 40 JHAB CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCC1=CCCCC1)c1ccccc1)S(C)(=O)=O 223329848 BDVPYAAEOISNBZ-AREMUKBSSA-N 497.661 3.655 0 40 JHAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)s1 223447939 KKARBCDTACTCOX-UHFFFAOYSA-N 470.642 3.722 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 223723663 LWVJEGFMEJKZGT-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(F)cc2)cc1 223903896 DKHVLRJDMIASRM-GOSISDBHSA-N 456.539 3.950 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 224618708 WGFFNUYMBISNCD-UHFFFAOYSA-N 476.042 3.653 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224635312 BLTXTOXVALBCBX-HSZRJFAPSA-N 490.069 3.794 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 224656105 KBUBSVXDVAMNKW-XMMPIXPASA-N 456.583 3.971 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)s1)c1ccccc1 224751879 OPQQFQOXEYETOE-UHFFFAOYSA-N 485.591 3.654 0 40 JHAB CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1 225125282 HNIWXPBLHLEQPV-UHFFFAOYSA-N 498.590 3.616 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225160480 ULIYCGFELKPUGQ-RBUKOAKNSA-N 494.057 3.601 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)CC1 225252263 KRCVEYZWCBCTHL-CPNJWEJPSA-N 496.655 3.961 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 225413469 KYPNJXHMDLAUOY-AWEZNQCLSA-N 453.377 3.985 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014240 NYENPLZIIVPVJM-KRWDZBQOSA-N 468.627 3.571 0 40 JHAB CCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@@H]1c1ccc(SC)cc1 254701995 ZWWCESCVUXVNGD-LJQANCHMSA-N 456.614 3.582 0 40 JHAB COc1cc(C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)ccc1OCc1ccccn1 257204761 AWEUTDRTMCGNFG-HHHXNRCGSA-N 473.529 3.906 0 40 JHAB COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4[nH]ncc4S(C)(=O)=O)C3)CCCCC2)cc1 257205652 AZZXQRFKKIBUET-SFHVURJKSA-N 459.612 3.505 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1 257255194 KGMYCZIUWSOHSC-OAQYLSRUSA-N 473.573 3.567 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC 408564559 WQGNRVIAPWFLEJ-UHFFFAOYSA-N 478.545 3.875 0 40 JHAB CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409027858 FSRCZPNWKPQAOB-UHFFFAOYSA-N 498.601 3.956 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OC 409207930 CSSGNJPTEUBQPP-LZYBPNLTSA-N 492.301 3.527 0 40 JHAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C 409365448 ZPVZLRCXRXEFNM-UHFFFAOYSA-N 470.551 3.699 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 409411026 SNTOYSSMJBDIKW-HNNXBMFYSA-N 451.976 3.519 0 40 JHAB O=C(NCCN=c1cc[nH]cc1)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1 533810884 OEHUNYNPVPXJQI-UHFFFAOYSA-N 472.570 3.813 0 40 JHAB CN1CCN(CC(=O)N2CCC(c3cccc(Nc4ncc(-c5ccccc5)s4)n3)CC2)CC1 585263348 WPCMYGRAQGKXRP-UHFFFAOYSA-N 476.650 3.902 0 40 JHAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 585270332 BPYMOQHZVAWTHY-HHHXNRCGSA-N 472.601 3.987 0 40 JHAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cccc(-c3nc[nH]n3)c2)Cc2ccc(F)cc21 643558189 LMHVOSZSJARMRR-UHFFFAOYSA-N 478.572 3.720 0 40 JHAB CC(=O)N1CCCCCCCN(C(=O)CCc2ccnn2C)Cc2ccc(CN3CCOCC3)cc21 643559894 PMVYSRATNCMEEE-UHFFFAOYSA-N 495.668 3.531 0 40 JHAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2ccccc2)Cc2ccccc21 643580424 XNGFHIRAKRHLFH-UHFFFAOYSA-N 463.622 3.886 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(Cc1cnc3ccccn13)CC2 1549174408 FFEFHUSFEBICBS-RUZDIDTESA-N 471.605 3.549 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3CCN(c4ccc(C)cc4)C(=O)C3)[C@@H](c3ccco3)C2)cc1 1615055611 OVDGBGIBRBAIKH-XMMPIXPASA-N 456.546 3.923 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12 2097758 VMRZXFYXQLXKSL-GDLZYMKVSA-N 496.519 3.795 0 40 JHAB biogenic COc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(F)cc2)cc1OC 2140324 HJXKXLYGJMNFJX-UHFFFAOYSA-N 466.575 3.835 0 40 JHAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCO2 2496901 DLIMZXHOWKLJPK-UHFFFAOYSA-N 473.963 3.994 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 2660808 DSWFWYPFJSYUOT-UHFFFAOYSA-N 483.575 3.508 0 40 JHAB Cc1cccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)c(F)c2)c1 3326819 SWCSZQCETHDZOZ-UHFFFAOYSA-N 467.471 3.586 0 40 JHAB C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)CS2 3374926 LDBMEUKYZMDMTH-JPYJTQIMSA-N 472.950 3.507 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1 3408294 UZLZOUCBEGBFOT-UHFFFAOYSA-N 459.959 3.631 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1 3435024 FXACAMHCTZRQAY-ZWKOTPCHSA-N 476.570 3.731 0 40 JHAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1 3555449 SBTKQPSLVWSUHL-UHFFFAOYSA-N 465.575 3.839 0 40 JHAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)Cc2n[nH]c(N)n2)CCCCC1 3672559 WNVSXOVFMLIRDE-UHFFFAOYSA-N 450.543 3.510 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)cc1 5493820 CGWPFJIZOFQJOI-RMXYQJDTSA-N 495.645 3.520 0 40 JHAB biogenic Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)c1 8917515 PONUCNSQSCVFFV-UHFFFAOYSA-N 474.542 3.618 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)c1ccc(CC(=O)N2CCOCC2)s1 8965709 QALAGDSIQYRISH-UHFFFAOYSA-N 478.596 3.859 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)ccc1C 9128257 JIJKBCSSRYBEQT-UHFFFAOYSA-N 491.614 3.691 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1ccccc1 9165727 REBDAFUQGCFVIA-VNZMSGEBSA-N 454.548 3.681 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2-c2ccccc2)cc1 9261050 KPKOXEJTJIYBPQ-XMSQKQJNSA-N 493.633 3.993 0 40 JHAB CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 9263315 MGEOUYIWSRHWNS-RQZCQDPDSA-N 488.338 3.696 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302451 MVEHTAAHWAPFTL-UHFFFAOYSA-N 458.613 3.900 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)NC2CCCC2)cc1 9304549 IKYMAIDVNQOQMX-GKVSMKOHSA-N 481.593 3.817 0 40 JHAB biogenic COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CC[C@@H]4CCCC[C@H]4C3)C2=O)cc1 9366538 SOABKMDRCWDZJW-PMACEKPBSA-N 491.588 3.538 0 40 JHAB O=c1cc(Cc2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(F)cc2)[nH]c(=O)[nH]1 9382491 ARERUSXQSMYYQE-UHFFFAOYSA-N 477.443 3.685 0 40 JHAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1 9491828 DSPPUVCOHYAROO-UHFFFAOYSA-N 493.585 3.731 0 40 JHAB CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 9492230 OCZOPLZCPNWGHF-UHFFFAOYSA-N 483.546 3.546 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1 9587418 SNZXFEZAKMLTOM-UHFFFAOYSA-N 465.575 3.909 0 40 JHAB COCCn1c(C)cc(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1C 9632481 PGHYZFWKYPXYPL-UHFFFAOYSA-N 476.529 3.707 0 40 JHAB CN(C)Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9640839 CHVXIWNQTCANLW-UHFFFAOYSA-N 495.601 3.640 0 40 JHAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1 9694891 YPDQNGJNGWKTLG-UHFFFAOYSA-N 476.451 3.899 0 40 JHAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2N)c1 10037420 KLXZKXUQQALGMP-UHFFFAOYSA-N 498.628 3.583 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 10110212 KHVLRJIYCYCVNI-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB O=C(O)C[C@@H](CNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)c1ccc(Cl)cc1 11867217 JRLZCKXEHAKEKI-KVZIAJEVSA-N 497.979 3.524 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)c(NS(C)(=O)=O)c2C)sc2c1CCCC2 12413901 HJXZZOHWEGSUKH-UHFFFAOYSA-N 486.637 3.593 0 40 JHAB O=C(NC1CCCCC1)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 12429021 PQTHUIZNXDWOIO-JOCHJYFZSA-N 473.570 3.680 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498134 KEUXWOYRIDJUSH-VKDGWMQASA-N 454.548 3.503 0 40 JHAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1Cl 12608787 VCGAEGUZWOMJIH-AWEZNQCLSA-N 480.015 3.599 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCCN)c(=O)cc1[C@@H](NC(C)=O)CC2 12656292 GGNXVSHOCVUJNW-NRFANRHFSA-N 483.609 3.794 0 40 JHAB biogenic O=C(N[C@H]1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12896932 OIYJKWZPJDJIQG-SFHVURJKSA-N 452.548 3.719 0 40 JHAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 12972078 BVWQYNQHJLTGKY-UHFFFAOYSA-N 456.420 3.811 0 40 JHAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2cc3ccc(OC)cc3nc2C)CC1 12978390 LHZPYXVNTBUQPP-HSZRJFAPSA-N 467.953 3.877 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C)c1 12991768 RNXIPJBBRRBYKR-UHFFFAOYSA-N 471.623 3.743 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OC 13042243 RNYCEXNEGKXNDL-VOTSOKGWSA-N 450.871 3.822 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl 13148181 QPFVNWSIZFMCBS-UHFFFAOYSA-N 492.937 3.542 0 40 JHAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4OC)cc3)nc2s1 13368612 ICJOVDDXFQKDHF-UHFFFAOYSA-N 450.520 3.943 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccccc2)cc1OC 13669413 WXPVBMIPQGBDJC-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1)c1cc2ccccc2o1 14094683 OMPWTUSXWYKCPE-QGZVFWFLSA-N 463.563 3.820 0 40 JHAB O=C(c1cc2c(s1)CCCC2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14200086 DGEDYAUTXIOSLW-UHFFFAOYSA-N 454.983 3.789 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)Nc1c(C)nn(C)c1C)n2CC 15749423 FIGBCDZHFUNUOM-MRXNPFEDSA-N 492.671 3.556 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)COC 15910802 BGWZWMSSLFGKNB-ZDUSSCGKSA-N 457.552 3.701 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)N2CCOCC2)cc1 15996490 XCWPHMWQBIQEBL-HSZRJFAPSA-N 468.985 3.954 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 16682432 GEHDIGWGKGSKAG-XOYGFPHKSA-N 480.561 3.725 0 40 JHAB Cn1c(SCC(N)=O)nnc1-c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N 17173006 GJCJYLVYCZQPPW-UHFFFAOYSA-N 473.587 3.980 0 40 JHAB CCn1c(-c2ccccc2)cn(CN2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c1=S 17519830 SJWLNHULLCPLHI-UHFFFAOYSA-N 475.640 3.665 0 40 JHAB CCOc1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)O[C@@H](C)C2 18238470 MSBJUSBBZDHZOB-KRWDZBQOSA-N 458.580 3.757 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(-c3ccco3)on2)c1 18951066 AFECMCSQXMYNBU-UHFFFAOYSA-N 473.551 3.922 0 40 JHAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cc(-c2ccc(Br)cc2)on1 19796731 ZZNZUFZTVWROOA-KRWDZBQOSA-N 462.369 3.969 0 40 JHAB COc1cc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(N(C)S(C)(=O)=O)cc1OC 20030163 GDVBGCRZMAYMGH-UHFFFAOYSA-N 450.410 3.510 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1OC 20490999 BPTDJOYJUQLAOJ-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1nnnn1-c1ccc(C)cc1 22108204 CVHIVKTVWLYNQB-UHFFFAOYSA-N 459.506 3.577 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4nccs4)CC3)c2)cc1 22995778 ACIIQYJJBCYEJQ-UHFFFAOYSA-N 456.593 3.523 0 40 JHAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC3=NCCS3)c2)cc1Cl 23028033 ZNERQXBUWXJIGM-UHFFFAOYSA-N 490.390 3.644 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)ccc1C 23639278 LORDJJYMNFKYLZ-UHFFFAOYSA-N 464.031 3.637 0 40 JHAB COC(=O)C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(C)cc1 24492166 CECPVDCBCXRTFP-JOCHJYFZSA-N 470.522 3.969 0 40 JHAB COc1cccc(-c2nc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)cs2)c1OC 24653386 CNKJZWBAUYMNSK-UHFFFAOYSA-N 480.539 3.574 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113589 ITKWUKQXEHUUMS-NRFANRHFSA-N 472.906 3.664 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)n2)cc1 27507848 CZKKJEHVLMXQMQ-LJQANCHMSA-N 454.552 3.953 0 40 JHAB Cc1cc(I)cnc1NC(=O)c1cccc(I)c1 32125290 PHZKSCCKMRDYCC-UHFFFAOYSA-N 464.044 3.852 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H](C)c3nc4ccccc4[nH]3)ccc2Cl)C[C@@H](C)O1 32738344 ZCRGFAHDZNOAMP-RBSFLKMASA-N 476.986 3.505 0 40 JHAB C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)[C@@H](c1ccccc1)N1CCOCC1 32745170 JGRXNXINYASTJS-JTSKRJEESA-N 486.041 3.806 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(-n2cccn2)nc1 32754766 WNWKOVHOONLXLF-UHFFFAOYSA-N 467.485 3.715 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1 32908793 PCQUIKRVMFXBJC-PZJWPPBQSA-N 485.654 3.587 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 32962455 WDBPKASOGHJQDI-CZNRWDAFSA-N 469.651 3.546 0 40 JHAB COCCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 40149825 PWJPZKSEEPJEJI-QHCPKHFHSA-N 488.993 3.701 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2s1 41077592 MMALXMGEZPULCL-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1 41086220 WLCVEDXULNCENI-UHFFFAOYSA-N 484.563 3.808 0 40 JHAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C(C)=O)cc1 45900320 MTVDMUXJRRQSJA-LJQANCHMSA-N 465.535 3.502 0 40 JHAB CN(C[C@@H]1CCCN1CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccccc1 58151868 UWGMUHJOKKMLKP-GHTZIAJQSA-N 460.500 3.894 0 40 JHAB O=C(NC[C@@H]1CCCO1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65130945 KYANZNOGVSGLLX-IBGZPJMESA-N 467.957 3.964 0 40 JHAB Cc1cc2nn(CC(=O)N3CCCc4ccccc43)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226418 ZBGACINHIVGJOM-UHFFFAOYSA-N 467.451 3.865 0 40 JHAB C[C@@H](NC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)c1ccccc1 67318639 VFHKAQBUJFYKHQ-QGZVFWFLSA-N 451.486 3.991 0 40 JHAB CCc1cccc(NC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c1 67338233 WTPSJUIQGYEIMX-UHFFFAOYSA-N 495.649 3.845 0 40 JHAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCc3ccccc3)[C@H](O)[C@@H]12 67898955 OQVHXRSFXFNVKK-MIRCEZDESA-N 492.664 3.736 0 40 JHAB biogenic,in-vitro COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O 71326905 CGKPTZQWHZBCSA-HXUWFJFHSA-N 473.938 3.586 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 89851163 MBOXYXJPXDMZCN-UHFFFAOYSA-N 450.560 3.631 0 40 JHAB CCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2cccnc2Cl)c1 96115474 LHEQZKLLPKVGET-AEFFLSMTSA-N 491.979 3.522 0 40 JHAB biogenic Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21 100789653 FTDLLNORSWXINE-ITYAEGKHSA-N 492.579 3.757 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1C 100893620 ULYLPVSVZUYLKA-KPFFTGBYSA-N 450.354 3.621 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 103459104 CLHIUAVAKWREBE-GXRSIYKFSA-N 495.373 3.554 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccccc2)cc1 222672619 YZCKURWFHQLOJD-IBGZPJMESA-N 496.585 3.929 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 222973327 CRVHMCDANQRGPH-UUOWRZLLSA-N 466.559 3.670 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccncc1 223171910 MNCVPHJIPHXEGL-FTJBHMTQSA-N 490.677 3.638 0 40 JHAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCN1CCOCC1)c1ccccc1 223420338 NZSDELFPMALMJJ-HSZRJFAPSA-N 458.002 3.514 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1C(=O)N1CCCCC1 223694195 BXGXMGYHUANKSY-UHFFFAOYSA-N 474.623 3.976 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 223901725 FZYBZJLTXPQDKW-UHFFFAOYSA-N 486.565 3.923 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 224113716 DSIAUFTXYGHVGA-SFHVURJKSA-N 450.988 3.553 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224154423 YNUJPRHFSWXCGS-NRFANRHFSA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225122244 GAAZVDMZGHITQJ-GVAUOCQISA-N 493.648 3.892 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1 225498829 MERDLFDNHWIZNT-ZEQRLZLVSA-N 454.559 3.879 0 40 JHAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)N4C[C@H](C(=O)NCc5ccccc5)Oc5ccccc54)cn1c23 225861970 CGPZDYRXYUUANZ-IQGLISFBSA-N 479.536 3.843 0 40 JHAB Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242548036 KZUVDLYIOIXBSS-XQBPLPMBSA-N 450.988 3.810 0 40 JHAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@H]2c2ccnc(N(C)C)c2)CC1 257201179 AGQRRWOCCDJUJC-QHCPKHFHSA-N 452.574 3.822 0 40 JHAB COc1ccc(CN(CC(=O)O)C(=O)c2cnc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2C)cc1 257236487 HCKNSJDQKFGAFN-UHFFFAOYSA-N 498.580 3.635 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)c1 257248364 JDIHVALVQGJLBD-OAQYLSRUSA-N 460.534 3.849 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(Cl)cc2)cc1 260912952 ZBHAEMOMADUVFA-FQEVSTJZSA-N 486.977 3.800 0 40 JHAB C[C@@H](C(=O)Nc1ccc(I)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 408554397 COPGCMKEYHGJDY-NSHDSACASA-N 478.739 3.738 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccnc1)c1cccc(C(F)(F)F)c1 408588704 DRLQNXOPJUAHQT-UHFFFAOYSA-N 493.507 3.929 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NCc1ccc(Cl)cc1Cl 408608204 OSLOTVJIPIQPRR-SNVBAGLBSA-N 451.759 3.639 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C)CC3)c(Cl)c2)cc1 408636651 SBGXPYVLBGJCTD-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 408636678 SQHDVVOMYHUSAQ-UHFFFAOYSA-N 499.511 3.729 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1C 408655475 HCXSENRFOXJUTM-YMWNQBDRSA-N 470.525 3.573 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408670750 YBKVWMJNIFIRDQ-AHRSYUTCSA-N 464.518 3.806 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1 408679349 WCECYHQACJIJFO-UHFFFAOYSA-N 473.938 3.566 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3OC)cc2)c(OC)c1 408695686 SZOIWFFUTAZWAP-MRXNPFEDSA-N 486.546 3.919 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N1 409036678 SDGIXLPJPSQQDG-DDYRAIOVSA-N 489.380 3.811 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1Br 409130488 IAVUQRHMFAUKKG-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB COCCN1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O 409148678 ZPTFYGWCFIJONU-NTEUORMPSA-N 477.320 3.770 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)ccc1Cl 409172365 CYURBFYXNYCVBU-REZTVBANSA-N 474.878 3.530 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c(C)o1 1549174470 JDMLAQHCDILPLK-QFIPXVFZSA-N 451.567 3.607 0 40 JHAB O=C1c2ccccc2C(=O)N1[C@H]1[C](OCc2ccccc2)OC2=C(O[C@@H](c3ccccc3)OC2)[C@@H]1O 1560404619 VEGZPTQMWQKDJD-NOTUOJBMSA-N 484.484 3.706 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccccc2Cl)cc1 1430374 OZGBGIIRFVGQTI-QHCPKHFHSA-N 470.978 3.781 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCN(c2ccccn2)CC1 3306135 IUXWGDLQTIWFFR-UHFFFAOYSA-N 474.945 3.637 0 40 JHAB NC(=O)c1c(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)sc2c1CCCC2 3322296 SRRPVFQBSDCSAV-UHFFFAOYSA-N 458.543 3.736 0 40 JHAB C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)cc2C1 3344491 RPPBCUCCVPPFHO-SECBINFHSA-N 477.391 3.623 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)cc1 3419395 PSBXBXQFOQQUEC-UHFFFAOYSA-N 466.559 3.636 0 40 JHAB COc1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2cccc(C)c2)c(OC)c1 3583464 ATRQYWOTALUEHA-UHFFFAOYSA-N 480.542 3.825 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1 3587253 NSIMRRCKFVHDGN-UHFFFAOYSA-N 479.653 3.788 0 40 JHAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6481506 ZQAUIHXGGQMPCE-MRXNPFEDSA-N 478.018 3.742 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 8584101 DSLANSDNYNSJLF-XMMPIXPASA-N 476.581 3.632 0 40 JHAB O=C(C[C@H]1Sc2ccccc2NC1=O)O[C@H](C(=O)NCCc1ccccc1)c1cccnc1 8672523 NEUZRKZJAJBRKW-GGAORHGYSA-N 461.543 3.528 0 40 JHAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 8724730 OFEALMPSANNALW-HHHXNRCGSA-N 457.530 3.758 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 8749343 OTMULPYJGARLGK-YJADQXIJSA-N 490.581 3.620 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)C[C@@H]3OC(=O)c4ccccc43)c2)c(=O)n(-c2ccccc2)n1C 8847944 OCXSZYBMXUQFDN-QHCPKHFHSA-N 496.523 3.977 0 40 JHAB CCOc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 8882289 YHDNPZAPHWPIHF-UHFFFAOYSA-N 452.916 3.504 0 40 JHAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c2c1 8901988 XFLDJBWPQQCLNL-UHFFFAOYSA-N 490.585 3.962 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)nc2)CC1 8988260 ISIMYXYOJRIHGV-QHCPKHFHSA-N 475.618 3.743 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(OC)cc4)ccc1c23 9067962 UITWBPNSXFODSO-QFIPXVFZSA-N 479.558 3.620 0 40 JHAB Cc1c(C)n(CCN(C)C)c2ncn3nc([C@H](CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9184288 OUWLBKQQUCEKTE-FQEVSTJZSA-N 473.581 3.641 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2C)n1C 9261857 INGMODHAJKFPHG-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9281871 GUIWBLFXCDTZAV-NAVOZUGXSA-N 453.473 3.583 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3C(=O)NC3CC3)cc2)cc1 9349032 CMMWRSRFWFMZQO-UHFFFAOYSA-N 493.585 3.730 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cc1 9378509 OKDAXIQPZIUDEZ-QFIPXVFZSA-N 469.563 3.656 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCCc3ccccc3)o2)c1 9387755 QKKLSUBWYRTRJD-UHFFFAOYSA-N 488.635 3.608 0 40 JHAB O=c1[nH]c(CSc2nnnn2C[C@H]2CCCO2)nc2scc(-c3ccccc3Cl)c12 9477976 ZMQRHBWJLRIJNZ-LLVKDONJSA-N 460.972 3.763 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 9591467 XIWFNHJYTASWRG-ZWKOTPCHSA-N 484.430 3.646 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21 9633950 SMZMYIDXVXWLFE-UHFFFAOYSA-N 484.486 3.583 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cs2)cc1 9640652 GBBBHXHEMYCSOE-UHFFFAOYSA-N 479.558 3.967 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)c(=O)c23)cc1 9743224 GIEDVRLOZAPHAE-OAQYLSRUSA-N 458.587 3.824 0 40 JHAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)c1C 9836325 SINVJHZUUUBFPI-UHFFFAOYSA-N 452.507 3.785 0 40 JHAB COc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2nnnn21 9942171 ARCXLMLHIFDYFC-LJQANCHMSA-N 469.343 3.989 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1C 9974570 GVQUIMGNWHYPKH-QHCPKHFHSA-N 470.635 3.886 0 40 JHAB O=C(CN1CCCCCC1=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 11385610 CQMXNCWJEDVSBD-IBGZPJMESA-N 457.914 3.557 0 40 JHAB COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@@]1(NC(=O)c1cccc(Cl)c1)C(F)(F)F 12402702 HKIVSXGPIZKSHW-JOCHJYFZSA-N 480.870 3.903 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nc(C)c(C)n1C[C@H]1CCCO1 12544704 MVWXXOGDZPZBOA-HXUWFJFHSA-N 458.628 3.957 0 40 JHAB CCN(CC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1)Cc1nc2ccccc2c(=O)[nH]1 12549946 RBILKSCGBMODTA-UHFFFAOYSA-N 485.544 3.645 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3nccn3C)CC2)c(C)c1 12575866 QLMUWRHUHSQJFG-HSZRJFAPSA-N 480.634 3.652 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1 12602053 MNXXQCQEWLMELS-FJIJXJHWSA-N 499.681 3.583 0 40 JHAB biogenic,in-vitro COc1cc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)ccc1OCC(=O)N1CCOCC1 12690880 UDPSDQKIPBSGOE-UHFFFAOYSA-N 488.584 3.669 0 40 JHAB O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1 13102335 IVZJJQHLJMVKHN-DHZHZOJOSA-N 487.597 3.879 0 40 JHAB C[C@@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(Cl)cn1 13165404 KCCRMNAPVDWERU-QRWLVFNGSA-N 477.904 3.513 0 40 JHAB CN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(-c2ccccc2)cs1 13502022 NOCZHXNZQHFJCN-UHFFFAOYSA-N 463.548 3.741 0 40 JHAB CCCCOc1ccc(NC(=O)CSC2=N[C@@H](c3c[nH]c4ccccc34)NC(N)=N2)cc1 13579108 RRTQEEAALFJUMH-NRFANRHFSA-N 450.568 3.991 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712467 DRUABJOHAQUKSZ-FQEVSTJZSA-N 463.987 3.759 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 13858315 YJJBWOVORJHYDT-QHCPKHFHSA-N 495.672 3.644 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)cc1 14242427 WPWYLBXBSZLJRI-UHFFFAOYSA-N 495.557 3.649 0 40 JHAB CCC[C@@H]1NC(=O)N(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1=O 14242938 SFSRQFXDPQFKHX-KRWDZBQOSA-N 462.428 3.617 0 40 JHAB O=C(CNC(=O)c1cccc(OC(F)F)c1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 14249162 SHVMTMRWITXSLH-UHFFFAOYSA-N 461.446 3.551 0 40 JHAB O=C1c2cccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2C(=O)N1C[C@H]1CCCO1 14969682 WNTYIZWBEPXWRP-LJQANCHMSA-N 473.495 3.803 0 40 JHAB Cc1ccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc2c1C 15882466 HNOAUFGQAVKZTL-UHFFFAOYSA-N 484.647 3.660 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@H](C(F)F)C[C@@H](C)N3)sc2c1CC[C@H](C)C2 17136328 WZXJYSAKOXTCJJ-UMNHJUIQSA-N 453.515 3.904 0 40 JHAB COc1ccccc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19826259 WONCYJMNCGOPHZ-AREMUKBSSA-N 499.619 3.858 0 40 JHAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1)c1cccc(Br)c1 19930796 IBMVACZABZAYKN-AWEZNQCLSA-N 451.386 3.700 0 40 JHAB COc1cccc(N2C(=O)C[C@H](N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)C2=O)c1 20713684 BBKGVAFAODUQFR-FQEVSTJZSA-N 459.424 3.765 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)=O)cc2)Cc2ccco2)cc1 20924381 OCXXZYIKMXULKC-UHFFFAOYSA-N 456.520 3.711 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OCC)c(F)c3)ccc21 21756167 JSWBMQBWTCEVIF-UHFFFAOYSA-N 456.561 3.518 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 22129121 XIJNDWDARORDJF-JKSUJKDBSA-N 463.527 3.826 0 40 JHAB COc1cc(C(=O)NC(C)(C)C)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253860 RILXKNMZJICJIS-UHFFFAOYSA-N 454.976 3.852 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2ccc(Br)cc2)cc1 22276369 KYQNSPZMPOQXMG-UHFFFAOYSA-N 451.386 3.965 0 40 JHAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c1 22569359 JEYFXAYXQDHAOK-LBPRGKRZSA-N 461.609 3.896 0 40 JHAB CCCn1c(SCC(=O)c2cc(C)n(CCCOC)c2C)nc2cc(S(N)(=O)=O)ccc21 23044385 GTYUVEREEJWMEC-UHFFFAOYSA-N 478.640 3.524 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 23690205 XIYZMJTYDDNAPL-UHFFFAOYSA-N 453.542 3.877 0 40 JHAB O=C(NCCSCc1c(F)cccc1Cl)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606797 GZTXORVTUWOUJG-AWEZNQCLSA-N 477.048 3.991 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCOCC2)cc1 28288422 SIXRNTFAIHIJJQ-FQEVSTJZSA-N 456.926 3.567 0 40 JHAB O=C(Cc1csc(COc2ccc(F)cc2)n1)N[C@@H](CN1CCOCC1)c1ccccc1 28876281 LIOFXMJNAHXJFO-QFIPXVFZSA-N 455.555 3.593 0 40 JHAB CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 32622244 OTFBFBMPLFBEAA-QHCPKHFHSA-N 498.963 3.818 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1=O 32769010 CPXZWGOWAUETRE-QGZVFWFLSA-N 476.499 3.591 0 40 JHAB O=C(NCc1ccccc1)NC1(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)CCCC1 32809498 SSBOIHDKEVCXSJ-NRFANRHFSA-N 450.539 3.555 0 40 JHAB O=C(CN1CCN(C(=O)CSc2nc(C3CC3)nc3ccccc23)CC1)Nc1ccc(F)cc1 36023352 DNXPGSDKHJIHHM-UHFFFAOYSA-N 479.581 3.521 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)Cc2c(C)nn(-c3ccc(F)cc3F)c2C)c1 36392752 WTZNVAHYESTQBF-UHFFFAOYSA-N 459.449 3.509 0 40 JHAB O=C(NCCSCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38753521 TWYSOIAGFKCWKI-HSZRJFAPSA-N 460.665 3.711 0 40 JHAB CC1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 44845358 PHKBFVQUJUHYSL-UHFFFAOYSA-N 450.004 3.993 0 40 JHAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCC(Cc3ccccc3)CC2)=C1C(=O)OC 57415680 ZBOUDLMUXVXHJD-RUZDIDTESA-N 463.578 3.821 0 40 JHAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)c1 57492425 OJZABWXSXDEDMX-UHFFFAOYSA-N 453.951 3.801 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57643000 PXDIJPCHDOIFJM-XMMPIXPASA-N 488.592 3.603 0 40 JHAB Cc1cc(Sc2ncccn2)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 58183737 AHZACZUBAKDRFE-UHFFFAOYSA-N 454.577 3.973 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 59475188 HHKRJQNWVAMQPF-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB Cc1ccc2c(c1)N(C(=O)CSc1nc3cc(C)[nH]c3c(=O)n1Cc1ccco1)CCO2 67236444 YGCRWHMTJKXALH-UHFFFAOYSA-N 450.520 3.500 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)CC1 67262569 BMSXMBXHOGKOKT-UHFFFAOYSA-N 474.952 3.954 0 40 JHAB Cc1ccccc1CNC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21 67318620 HPOUJFNKRLZPQF-UHFFFAOYSA-N 451.486 3.738 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 100398954 QGCOGNJUWUZHGA-WTNAPCKOSA-N 476.529 3.642 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 107599835 VPLLYWPFUOVTPB-UHFFFAOYSA-N 473.986 3.663 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)COc2ccccc2C)CC1 107793489 DXLQMWKCLFMKOJ-UHFFFAOYSA-N 475.014 3.599 0 40 JHAB O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222541025 DNANDBDOEIGEHZ-KRWDZBQOSA-N 472.998 3.517 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)cc2)CC1 222917317 FRDFYJWMMNDBJT-UHFFFAOYSA-N 486.590 3.717 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3cccc4ccccc34)C2)cc1 223578419 QKLIVNRPQJTZGP-OAQYLSRUSA-N 452.576 3.744 0 40 JHAB COc1cccc(N(CCCC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1 223727311 UMZLHOXXXAPVGI-UHFFFAOYSA-N 462.612 3.734 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224093291 DINOTWXERYXVSP-RUZDIDTESA-N 480.586 3.763 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccccc2)cc1 224601333 IAJJICXZKKPCEE-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 224655581 OTJJTGOEZBQOCW-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1C 224991165 XZCKNPUEVIFHBT-UHFFFAOYSA-N 479.602 3.974 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 224996702 OTMCUWVPFGPJIF-UHFFFAOYSA-N 483.565 3.881 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225473323 CVNLKXZQQPCVQB-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 225557699 SFQNMKAWDMVYOR-CYBMUJFWSA-N 475.061 3.979 0 40 JHAB COc1ccccc1CNC(=O)CCc1nc(-c2ccc(I)cc2)no1 225839982 VWJOPUVTDPXMFZ-UHFFFAOYSA-N 463.275 3.599 0 40 JHAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)ccc2N1CC(C)C 225867621 DVSAUVIEWRLPPP-UHFFFAOYSA-N 482.606 3.687 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)CCC3CCCC3)CC2)CC1 257211146 BXRJCHYOMGBMJH-UHFFFAOYSA-N 455.643 3.809 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNC(=O)c3ccccc3)c2)cc1 257268159 MKMJBJLJISWRTQ-SXOMAYOGSA-N 471.601 3.629 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260804242 RECXAJVWDMQSPP-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CC[C@@](C)(O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 261515705 QRKTXOUBZSDKCE-HVTCSFJZSA-N 451.607 3.857 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccc2c(c1)OCO2 408602107 HSUPSDCTSADZFG-UHFFFAOYSA-N 460.895 3.887 0 40 JHAB COc1cc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c(OC)cc1Cl 408620530 PBKBECCNMYOIMM-UHFFFAOYSA-N 477.764 3.524 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1ccc(Br)c(Cl)c1 408644068 CUVNQYKHFMEECQ-GFCCVEGCSA-N 451.704 3.637 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)c(C)cc1Br 408662127 MXJDPISOPDOPGZ-UHFFFAOYSA-N 459.296 3.515 0 40 JHAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 408695974 XLQZDIYOXYBAQJ-UHFFFAOYSA-N 480.590 3.505 0 40 JHAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1 408706120 VNJUGWULLHNUQX-UHFFFAOYSA-N 481.574 3.893 0 40 JHAB O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 408879266 COCLAGXLRIUQML-PXNMLYILSA-N 480.420 3.844 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC 408923559 FZGRPDQRFUERTP-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 409006340 NFEIFOWFNMMIHA-OAHLLOKOSA-N 475.369 3.619 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1 409037060 MVHBPZAYDUOVDY-LHBRDVBXSA-N 462.571 3.587 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 409156152 SGGOYVPIRTWZHT-NRFANRHFSA-N 495.605 3.850 0 40 JHAB O=C(NC[C@H](O)COc1ccc(C(F)(F)F)cc1)N[C@@H](c1ccccc1)c1nccs1 510593684 AGOWQSJFWCIGKZ-WMZOPIPTSA-N 451.470 3.990 0 40 JHAB O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 514322246 JSSICPXLXOVBBD-UHFFFAOYSA-N 467.485 3.872 0 40 JHAB CN(CCc1ccccc1)c1ncc(C(=O)N2CCNC(=O)C2)c(CCc2ccc(C(C)(C)C)cc2)n1 585266423 BATWWOMXWALSHB-UHFFFAOYSA-N 499.659 3.810 0 40 JHAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCn4cc(C)cn4)c3)CC[C@@H]2O)c1 585282183 YYBVATNKMHSKGG-UIOOFZCWSA-N 486.012 3.609 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CCC[C@@H](C(=O)N(C)CC(=O)Nc3ccc(C)cc3)C2)cc1 620684657 RFAGCHBEMZQPIQ-FGZHOGPDSA-N 492.620 3.604 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cn(CC)nc3C)CCO2)C1=O 643555851 GGCPDSXIDHBQSV-MUUNZHRXSA-N 496.652 3.857 0 40 JHAB CN1C(=O)COc2ccc(C(=O)N3CCOCCOc4ccccc4Cc4cccc(c4)C3)cc21 643562796 QINQPVCJSGEOMC-UHFFFAOYSA-N 472.541 3.684 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NC3CCN(C)CC3)ccc21 643576316 WIDUKELESSEOBN-UHFFFAOYSA-N 484.685 3.809 0 40 JHAB Cc1nccn1CCCNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCCCCO2 643578792 RUTZRASAWKKOIL-UHFFFAOYSA-N 460.578 3.895 0 40 JHAB COc1ccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cn1 643589386 WZJKITJFXRTXRD-UHFFFAOYSA-N 451.567 3.624 0 40 JHAB O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1 918143 KDUGCZNZQXKNEO-UHFFFAOYSA-N 487.413 3.745 0 40 JHAB COC(=O)CSc1nc(SCC(=O)OC)nc(N(c2ccccc2)c2ccccc2)n1 1072410 NSGQWWWAHHWLKO-UHFFFAOYSA-N 456.549 3.872 0 40 JHAB CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1 8681144 CJXSQBPKVZKAHY-UHFFFAOYSA-N 458.474 3.670 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 8727666 KPBISDBMCZXAKV-GYCJOSAFSA-N 469.563 3.553 0 40 JHAB Cc1cc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)nc(C(C)C)n1 8744914 NSXCPFAZMNJAEF-UHFFFAOYSA-N 482.588 3.629 0 40 JHAB C[C@H](NC(=O)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 8826249 KWTJGPOOEKANCC-FQEVSTJZSA-N 498.649 3.609 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1 8916716 FHMLMSROIQRYGE-UHFFFAOYSA-N 458.927 3.623 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1 8995238 ZLZOHJWLJJSBDG-UHFFFAOYSA-N 474.561 3.857 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc(OC)c4)c(C)c3)nn12 9064522 HAMSZFNCWIEFFD-UHFFFAOYSA-N 452.565 3.859 0 40 JHAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9110849 PPEUVOKBVHCCOB-INIZCTEOSA-N 463.969 3.949 0 40 JHAB COc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c1 9124865 WZYRHZUPXOOVRZ-UHFFFAOYSA-N 464.474 3.760 0 40 JHAB Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2ccccc2Cl)n(C)c1=O 9242742 KTGBTEYGNLUUHM-UHFFFAOYSA-N 492.023 3.590 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 9335118 OQLPOEWPSBUXBJ-JDCXBEBJSA-N 476.598 3.714 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CCn2c(C)csc2=O)cc1 9467415 FSSMBPCNPOKAPO-JOCHJYFZSA-N 479.558 3.538 0 40 JHAB CCCCNc1ccc(S(N)(=O)=O)cc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 9471089 WPAGOBPESCEBBM-UHFFFAOYSA-N 479.599 3.994 0 40 JHAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1 9485904 BMLTYBGXKUSRIC-UHFFFAOYSA-N 471.513 3.591 0 40 JHAB biogenic COc1ccc(NC(=O)COc2ccc(C(=O)OCCOc3ccc(OC)cc3)cc2OC)cc1 9493693 FKRNEMAOCFTXAD-UHFFFAOYSA-N 481.501 3.966 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1C 9587286 RLHDIZOBTXKZPC-UHFFFAOYSA-N 461.565 3.967 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1OC 9603291 QDIFPLUAQOMPMV-UHFFFAOYSA-N 489.459 3.694 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1 9835089 IPGIEMZLHNJDBO-UHFFFAOYSA-N 490.564 3.615 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nn1-c1cccc(C(F)(F)F)c1 9863900 OUSFREFDYUDVNN-UHFFFAOYSA-N 490.526 3.815 0 40 JHAB CCOc1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C1=O)O[C@@H](C)C2 11077246 NOMDVKDIYLQWCU-QMTYFTJSSA-N 465.550 3.938 0 40 JHAB COc1ccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(C)c(O)n2)cc1OC 11854966 JVLNEUXYCDVCLH-UHFFFAOYSA-N 465.535 3.912 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(c4ccc(OC)c(Cl)c4)C3)o2)cc1 12415087 KDYVJDCAQXQIQB-ZDUSSCGKSA-N 488.953 3.992 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2 12529703 BURFNLJEGGRZPZ-QHCPKHFHSA-N 486.615 3.804 0 40 JHAB CCc1nn2c(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)nc2s1 12786815 AHPLDMCCFZMHAZ-INIZCTEOSA-N 472.571 3.582 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(-c2ccccc2)cc1 12916113 KIIZJUQEOYOEPS-IBGZPJMESA-N 457.530 3.955 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)CC1 12985307 YSWUXNFPAJZBKE-UHFFFAOYSA-N 450.608 3.722 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O 13020922 YFEFRDQWVZJXNX-UHFFFAOYSA-N 457.962 3.813 0 40 JHAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)Nc1c(Cl)cccc1Cl 13059445 MUYONIVYLGVCRQ-UHFFFAOYSA-N 483.732 3.636 0 40 JHAB COc1ccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498705 GKBGIJIECCDUGP-IRLDBZIGSA-N 468.602 3.657 0 40 JHAB CCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502762 KCYGRMROTPLJAK-JOCHJYFZSA-N 491.679 3.673 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccn4)nc3c2[C@@H]1c1ccc(OC)c(OC)c1 13572668 WASKSZLFCZTHKK-HXUWFJFHSA-N 473.489 3.565 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13680588 WAPWYWFXDOMJBF-HSZRJFAPSA-N 452.532 3.821 0 40 JHAB O=C(Nc1ccc(F)c(Cl)c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14240398 UZOHQVYTIPDIQX-UHFFFAOYSA-N 462.886 3.939 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2ccccc2Cl)n1C)N1C(=O)COc2ccccc21 15019072 RKEIJWHMAULRGF-CYBMUJFWSA-N 457.943 3.686 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 15315231 OTOHJIQRHBUFCG-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](c2cccs2)N(C)C)ccc1C 15536808 HHOMJPFEKSLQKD-LJQANCHMSA-N 473.620 3.899 0 40 JHAB CCC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4F)CC3)N2C1=O 15783412 CUDXKFFEAISVHQ-FQEVSTJZSA-N 479.581 3.666 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)cc2c1 15936100 LQBYPQOWFWVEPA-DEOSSOPVSA-N 460.486 3.935 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959272 FKJSGNLOBVBLTD-ZASNTINBSA-N 479.580 3.509 0 40 JHAB biogenic Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1ccccc1I 16200184 HQTWHMAPGRAUJF-UHFFFAOYSA-N 465.266 3.789 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2ccccc2Cl)CC1 18835262 MGWBDVJDNDBGED-UHFFFAOYSA-N 493.073 3.694 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19868944 YXBBCCPSKXVIHW-MRXNPFEDSA-N 487.569 3.516 0 40 JHAB O=C(NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl 19939080 FPVUGFMZPHAQQH-UHFFFAOYSA-N 482.252 3.856 0 40 JHAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)C[C@@H](C)O1 21063132 RGCNBGSOFQBYLB-IYBDPMFKSA-N 498.020 3.898 0 40 JHAB Cc1ccc(-c2csc(NC(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)n2)cc1 22065462 TYIKHAGACDSCCA-UHFFFAOYSA-N 483.619 3.827 0 40 JHAB O=C(CCn1cnc2ccc(Br)cc2c1=O)NCCc1ccc(C(F)(F)F)cc1 22458958 KZMFQEIHGBEMKF-UHFFFAOYSA-N 468.273 3.927 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](CC(C)C)NC(N)=O)sc(C)c1-c1ccc(C)cc1 25394776 VGGSFAWOBFXQIR-QGZVFWFLSA-N 489.594 3.773 0 40 JHAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 30869806 PHBUZFUXLWBXKL-UHFFFAOYSA-N 452.532 3.893 0 40 JHAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 32868973 HPMFOKMLFQYJQP-QHCPKHFHSA-N 453.546 3.648 0 40 JHAB COc1ccc(OCCSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1 34792977 DNANLDAUDHWGGF-KPKJPENVSA-N 458.971 3.978 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 35375612 RBIAMICMBOBXAV-GBXYDCMPSA-N 476.536 3.644 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc2n(C[C@H]3CCCO3)c(=O)c3sccc3n12 35532370 OCSILXKLPQXIMN-CQSZACIVSA-N 490.010 3.977 0 40 JHAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)CC1 36048021 VOBBODUXGMWHEH-UHFFFAOYSA-N 451.548 3.667 0 40 JHAB O=C([C@@H]1[C@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)c1cccs1)C(F)(F)F 36408652 BNWHZGMTZZPFSA-HUBLWGQQSA-N 465.316 3.622 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1nc2ccccc2s1 57473357 SPNNGEUOLPMCCK-UHFFFAOYSA-N 462.556 3.716 0 40 JHAB COc1cccc(-n2cc(CNc3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)nn2)c1 62588345 ZFOAIZPSECLHGV-UHFFFAOYSA-N 477.834 3.501 0 40 JHAB CCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 96113674 OWEQGUMTLGFTIY-ICSRJNTNSA-N 484.549 3.528 0 40 JHAB biogenic O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Br)cc1 101064990 MFHGUOXOSPAVPA-CALCHBBNSA-N 468.303 3.944 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 104668693 NOHNXROWPCODRV-DLBZAZTESA-N 472.563 3.636 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222570206 RPLFTZHVRWJJMR-JOCHJYFZSA-N 494.057 3.746 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222977345 WNDHLNKGWWBFSJ-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223032370 SLOBGNBBVKDXIG-VWLOTQADSA-N 490.600 3.649 0 40 JHAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 224358749 RSLCSYZJLGIZCL-UHFFFAOYSA-N 483.005 3.779 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1NC(C)=O 224589604 DQPULKWYRAAYHD-UHFFFAOYSA-N 452.945 3.549 0 40 JHAB C[C@@H](CNC(=O)CCCN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1 224678772 JYFFCRKBVOTEIP-INIZCTEOSA-N 453.402 3.915 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccccc3F)S(C)(=O)=O)ccc21 225170516 NKZILFGKSXCYAW-ZDUSSCGKSA-N 451.545 3.576 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc2Cl)cc1 225241826 YMKGFUSANIAJCP-GOSISDBHSA-N 486.977 3.800 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)N(CC(=O)O)c4ccccc4)CC[C@H]3O[C@@H]21 257201930 AJQUUPORONPTLS-DUWWHKKTSA-N 494.588 3.752 0 40 JHAB COCCN1CC[C@H](CNC(=O)[C@]2(Cc3ccc(-c4cc(F)ccc4OC)cc3)CCCO2)C1 257209728 BRRCXZCYDYWTIS-JIPXPUAJSA-N 470.585 3.678 0 40 JHAB Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccccc1 257224650 FCSUCWZQEXCGSM-UHFFFAOYSA-N 468.554 3.627 0 40 JHAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)c2ccccc2Cn2cncn2)n1 257225662 FHFPUQHRNMRMSQ-HSZRJFAPSA-N 497.559 3.683 0 40 JHAB COc1cc(CN(C)C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OCCCN(C)C 257234011 GRSAHDFRCSULTH-LJQANCHMSA-N 494.558 3.887 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O 260767867 PPDVQOPAUWLLSB-GFCCVEGCSA-N 466.972 3.660 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 261029190 WYSXCUGVNWAXIW-GGAORHGYSA-N 487.666 3.792 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1OC 408529424 HSGFQQBAEIHPQF-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cccc1OC 408533081 PPKZURUDMRYTPE-YBFXNURJSA-N 484.530 3.539 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1 408585227 XXRCODBEZVJEOF-FQEVSTJZSA-N 451.548 3.838 0 40 JHAB COc1ccc(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 408659092 VNFSAQOVEBOKAO-XIUCYOPRSA-N 478.932 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408704217 YQBRFELRBWQKNJ-RMKNXTFCSA-N 497.661 3.587 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 408713003 FUOGYVWXVJTDBO-UHFFFAOYSA-N 493.585 3.908 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 408926092 OHFIDQWXPLIVIW-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)C[C@@H]1Oc2ccc(Cl)cc2NC1=O 408972261 QJWVQULSMGRTHS-FQEVSTJZSA-N 453.882 3.686 0 40 JHAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)c(C)c1 409374287 LLNYQVNSMQJVNS-VCHYOVAHSA-N 454.504 3.750 0 40 JHAB O[C@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585274871 PYVNYLJMNPSWJT-VWLOTQADSA-N 471.985 3.648 0 40 JHAB COc1cc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)ccn1 643571979 WAWLZNRGERAJHN-UHFFFAOYSA-N 451.567 3.624 0 40 JHAB COc1ccccc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574986 HIELHPAMDZZEDT-UHFFFAOYSA-N 466.578 3.615 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc(Br)cc3)CC2)cc1 645240 TZOFBYLSPCCCSP-UHFFFAOYSA-N 480.380 3.584 0 40 JHAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883299 CJJIDIKSOAECQP-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC)sc2c1CCC2 905591 MSBDVCCVLXHPNZ-UHFFFAOYSA-N 457.577 3.874 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 927528 SSPPPSGSYHFIGE-UHFFFAOYSA-N 474.565 3.849 0 40 JHAB CCOC(=O)N1CCc2c(sc3ncn(CC(=O)c4ccc(Br)cc4)c(=O)c23)C1 1036138 LNXCSKHOKFDPKW-UHFFFAOYSA-N 476.352 3.618 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)OCCO3 1222197 SNIFIKVYPLPISB-UHFFFAOYSA-N 476.554 3.733 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 2174046 LEQBBXGIYWQGNF-HVUZKSCUSA-N 488.540 3.976 0 40 JHAB CCOP(=O)(OCC)c1ccccc1OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 2408808 VEEAVAQKWREGDW-UHFFFAOYSA-N 469.496 3.828 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 2654480 KMBJRAHZCZIZAZ-ZRDIBKRKSA-N 458.580 3.666 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)n1CC(F)(F)F 3421935 HCGTVPCCWJZFAA-UHFFFAOYSA-N 498.479 3.778 0 40 JHAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)c(OC)c1 3632767 DXEFKPFDIFOTKY-UHFFFAOYSA-N 485.587 3.637 0 40 JHAB O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(CCCc2ccccc2)C1 4236232 UQFNVBYRJPUEAH-XZOQPEGZSA-N 457.574 3.918 0 40 JHAB biogenic,in-vitro COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1 4529177 FJHSSQTZVVEVPV-KRWDZBQOSA-N 468.531 3.530 0 40 JHAB CCOCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6195276 JBNGCPVWNDWIBM-UHFFFAOYSA-N 481.618 3.911 0 40 JHAB COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1OC 6320696 YMRKHXFVUDFSJM-UHFFFAOYSA-N 496.677 3.643 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(NC(=O)c2ccco2)cc1 8723408 YLNOKIAKJQFDRX-UHFFFAOYSA-N 456.296 3.971 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]n2)c(O)c1 8845585 GJZRRHCJSUWOPI-INIZCTEOSA-N 454.552 3.764 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC 8879581 GJUCISJFNWSZTI-CYFREDJKSA-N 486.565 3.877 0 40 JHAB biogenic CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1 8945854 PHQWTARCLQQMIX-KRWDZBQOSA-N 450.354 3.727 0 40 JHAB CCOc1cc(/C=C2\N=C(S[C@@H](C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O 9031598 AQMUIEAWZAIBLI-KPENOIPVSA-N 477.489 3.743 0 40 JHAB COCCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cc(C)ccc1C 9162396 GQDAEANITJRYCP-UHFFFAOYSA-N 473.986 3.769 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1 9234597 JNXVSLQDDRMALP-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)N1CCc2ccccc21 9278927 MJJHEWSXGRWGCR-UHFFFAOYSA-N 499.596 3.887 0 40 JHAB O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)NC[C@@H]1CCCO1 9394507 HQHRUCNMJQMNJZ-INIZCTEOSA-N 473.545 3.737 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1 9464274 VTIQABKZUDHGGV-UHFFFAOYSA-N 490.969 3.598 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=S)NCc2cccs2)c1 9466661 BYKMZWSQFFWQLF-UHFFFAOYSA-N 452.671 3.865 0 40 JHAB COC(=O)c1cc(CN(C)c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)oc1C 9468103 AQDZNTFJZKAHQH-UHFFFAOYSA-N 466.519 3.755 0 40 JHAB CCc1ccc(-n2c(SCC(=O)NC(=O)NCCC(C)C)nnc2-c2ccncc2)cc1 9468695 UOWFFCKFPQXZLH-UHFFFAOYSA-N 452.584 3.856 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nnc(C3CC3)s2)ccc1OC 9509191 NRIKZJJQKMCZHP-UHFFFAOYSA-N 472.592 3.887 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCCC1)c1ccccc1Cl 9539733 SLHXUXSILAZGQJ-QFIPXVFZSA-N 467.953 3.718 0 40 JHAB Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1Cl 9578702 QRXLLYLEPRKTQO-UHFFFAOYSA-N 498.971 3.929 0 40 JHAB C[C@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)c1nnc(-c2cccs2)o1 9593382 YAHFNPSHKCPBSW-LBPRGKRZSA-N 478.577 3.814 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)s2)c1 9600112 ZAARRBTZUYOYBR-UHFFFAOYSA-N 472.548 3.741 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1C 9633450 IMAIXKBBGAPGHI-HHHXNRCGSA-N 473.529 3.681 0 40 JHAB COc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3C(=O)NC3CC3)s2)c1 9716642 PJGWJJUMWIKSFG-UHFFFAOYSA-N 455.565 3.913 0 40 JHAB COc1ccccc1CNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 10301169 UAUSBFDLDZDUOU-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1ccc([C@@H](NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c2ccccc2)cc1 10517103 QSTWNLLIBOJAMO-MHZLTWQESA-N 490.629 3.970 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CC=C(c4c[nH]c5ccccc45)CC3)cc2)C[C@@H](C)O1 11072621 BIDSIQDPNJGBAT-RTBURBONSA-N 479.602 3.895 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 11173739 DWWZZLQPMZSYIR-CQSZACIVSA-N 462.476 3.636 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)COc1ccc(Nc3ccccc3)cc1)CC2 11490553 JOOYWJLFKHBSSF-UHFFFAOYSA-N 476.529 3.954 0 40 JHAB CCc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341878 JJBIWICUFWZLIP-SFHVURJKSA-N 471.970 3.853 0 40 JHAB CC(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 12482018 ZBLHUNOFSYOACZ-NVQXNPDNSA-N 475.593 3.582 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1C 12486078 OQUINHFMTQBJEG-OZXSUGGESA-N 489.572 3.696 0 40 JHAB O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12544368 MDZIFOJXCJCMFH-UHFFFAOYSA-N 450.564 3.605 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 12658594 IQYVCWBCXQIDCU-LVCYWYKZSA-N 488.606 3.618 0 40 JHAB CCCn1c(=O)n(CC(=O)Nc2ccnn2Cc2ccc(Br)cc2)c2ccccc21 12750758 XSTHWLCNEALLPX-UHFFFAOYSA-N 468.355 3.859 0 40 JHAB O=C(COc1ccc(Cl)cc1Br)NCc1ccc(CN2CCOCC2)cc1 12752046 CWJIHROREMCHTJ-UHFFFAOYSA-N 453.764 3.630 0 40 JHAB CCOc1ccc(NC(=O)COc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 12799839 QVGDQPMPWKALDJ-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(Br)cc2F)c1OC 12865782 AJAVJDAAQBGIFZ-ZZXKWVIFSA-N 460.277 3.504 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(CC(C)C)c4s3)CC2)cc1 12971817 RVMAQQRWCCXOAX-UHFFFAOYSA-N 460.625 3.517 0 40 JHAB CCOc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 12975211 SXZPSDRJXRAUER-UHFFFAOYSA-N 486.615 3.990 0 40 JHAB O=C(COc1ccc(Br)cc1Br)N[C@H](CN1CCOCC1)c1ccccc1 12986972 VPVSGVXQPMYTRO-GOSISDBHSA-N 498.215 3.780 0 40 JHAB CC(C)[C@H](NCC(=O)NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 12996560 KWAALVOSQDNDNR-MHZLTWQESA-N 451.611 3.915 0 40 JHAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1Cl 13007257 QBQZHHQHBHIBIB-CYBMUJFWSA-N 458.989 3.767 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)N(C)Cc2cc(Br)ccc2OC)cc1OCC 13030311 SVVJOGYFIBPUMJ-UHFFFAOYSA-N 479.371 3.644 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1 13109776 LIHOZHKBARRNLH-UHFFFAOYSA-N 455.561 3.994 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4cc(C)ccc4n3)c(=O)n2[C@H]1c1ccc(OC)cc1 13282840 KBPYHRURLUXICB-GJFKPFFXSA-N 499.592 3.664 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495482 BWXCIUNLSFTSLX-REWPJTCUSA-N 462.554 3.597 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(C(C)C)cc1 13502489 GDKDTIHQTSPYRK-AREMUKBSSA-N 489.576 3.680 0 40 JHAB CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1cc(C)ccn1 13503706 FIEUJCUIAVWEJC-UHFFFAOYSA-N 466.582 3.990 0 40 JHAB CCc1ccc([C@@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1 13509137 MFSQZFGIRMWUFH-SANMLTNESA-N 489.551 3.670 0 40 JHAB CCN(c1ccc(OCC(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 13585263 SAKZKLFNUHCOOX-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COc1cc(OC)c2c(C)c(CC(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)oc2c1 13629428 PUMPODHAWYEZPL-JXMROGBWSA-N 462.546 3.519 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14237222 RCIPRAJUOGKJHU-UHFFFAOYSA-N 472.998 3.857 0 40 JHAB O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)N(Cc1ccccc1)Cc1ccco1 14242888 XXVLOURDSZDQQU-UHFFFAOYSA-N 451.954 3.920 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2cccc(Cl)c2)cc1 14359908 FWISXCUOTOCLIC-UHFFFAOYSA-N 486.977 3.884 0 40 JHAB O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14407222 CUQKDAWPLRZWPX-UHFFFAOYSA-N 492.523 3.608 0 40 JHAB O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCN(c2ccccn2)CC1 15739846 QBPDYHUDQHUKCV-UHFFFAOYSA-N 490.507 3.864 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 16174981 VUUXPVAYKHHAGZ-MHZLTWQESA-N 482.584 3.806 0 40 JHAB Cc1c(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)oc2ccc(Cl)cc12 16563097 MGRBTWKNFNIPLN-UHFFFAOYSA-N 455.941 3.588 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 17026527 MBMQPWBQYHDLHM-UHFFFAOYSA-N 462.984 3.949 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)C4CC4)[C@@H](C)[C@@H]3[C@H]2O)cc1 20466656 DQQGWYCVCZTVMU-RTTNQGBCSA-N 456.627 3.666 0 40 JHAB biogenic,in-vitro COc1ccccc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232643 BQLUYCHACLQEPC-UHFFFAOYSA-N 458.511 3.818 0 40 JHAB CCC[C@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254651 JJUUCQZYSFOKNO-HNNXBMFYSA-N 452.548 3.728 0 40 JHAB COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)c1 22851471 WDFKKHNNOXFTJQ-DEOSSOPVSA-N 477.536 3.856 0 40 JHAB Cn1c([C@H]2COc3ccccc3O2)nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1=S 22934692 AHSKFRNIPMBQAK-OAQYLSRUSA-N 472.014 3.892 0 40 JHAB Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)sc2c1 22997572 UOOLWUSJMUGBIY-OAQYLSRUSA-N 453.564 3.500 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3nccs3)(c3ccccc3)CC2)c1 23120095 LASWPWOENIYWJQ-UHFFFAOYSA-N 469.588 3.707 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(Cc2cccs2)CC1 23736080 CYXDGZNSEOAETQ-UHFFFAOYSA-N 482.071 3.924 0 40 JHAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1nc2ccccc2s1 24832186 CLYXUYOBYMQMJJ-QIXNEVBVSA-N 461.634 3.625 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)c1 24970694 UPXKIOSXNWAGCX-QHCPKHFHSA-N 477.652 3.735 0 40 JHAB COc1ccc(-n2cnnc2SCC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1 25829706 JSJTYZXOIIEYBT-UHFFFAOYSA-N 486.907 3.664 0 40 JHAB Cc1nc(COc2ccccc2C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cs1 25896052 UPKJTSAIFNWIDK-UHFFFAOYSA-N 471.604 3.614 0 40 JHAB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 27904217 IKCAENKIPCPJRQ-HNNXBMFYSA-N 458.035 3.781 0 40 JHAB CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@H]1CCCc2ccccc21 32555071 WAUGBFIJLNKWHW-CYFREDJKSA-N 457.477 3.591 0 40 JHAB COC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)c2C)c1 33479647 MQHAQJHZNVGWQD-STZFKDTASA-N 481.574 3.930 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 35339463 LZPGLCGZAQEMAH-HNNXBMFYSA-N 488.013 3.936 0 40 JHAB COC(=O)[C@H](C(C)C)N1COc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2C1 35361103 JRTAQOGBXFUFTP-QHCPKHFHSA-N 465.502 3.889 0 40 JHAB biogenic Cc1cc(C)n(Cc2cccc(-c3nc4c5c(ncn4n3)Oc3n[nH]c(C)c3[C@H]5c3cnn(C)c3)c2)n1 36611928 OXQQLEMEJVAQGZ-OAQYLSRUSA-N 492.547 3.704 0 40 JHAB Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 38701897 RQWODQHSTOYPAH-UHFFFAOYSA-N 493.608 3.878 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2cccc(Cl)c2)Oc2ccc(Cl)cc21 38752946 LXWGKBOQQASKEG-GOSISDBHSA-N 475.419 3.570 0 40 JHAB COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)CC1 43943751 GCBCEXDZJQQIIR-UHFFFAOYSA-N 458.946 3.656 0 40 JHAB Cc1cc(Oc2ncccn2)ccc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 48365111 LHIBWYAXCBWCCZ-OAQYLSRUSA-N 452.536 3.759 0 40 JHAB CN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2ccc3c(c2)OCO3)=N1 62750964 MGMNZYLOPUIVFH-UHFFFAOYSA-N 477.340 3.543 0 40 JHAB CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C=O 83433995 QZHXEBJKHQDIOL-UHFFFAOYSA-N 491.572 3.866 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccccc1Cl 89459635 HOVBVJUCMQIYTE-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB O=C(Nc1nc2ccc(Cl)cc2s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 89769960 VJWMZYQETUOCKE-UHFFFAOYSA-N 472.375 3.876 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 101467428 TUWSTGJBAKVESP-QCWVNVONSA-N 472.541 3.797 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCC(C)C)cc1Cl 107622167 PVLIYWQSRBIJIW-UHFFFAOYSA-N 453.004 3.744 0 40 JHAB Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218656201 KZUVDLYIOIXBSS-IPJJNNNSSA-N 450.988 3.810 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1NC(=O)C(C)C 223172465 NMFZCRBYFVRITA-UHFFFAOYSA-N 474.608 3.602 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223190576 BPHMOVSPEBULDP-HXUWFJFHSA-N 498.020 3.579 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C(=O)OC 223743632 QKPGQPOXCFJFCK-XZOQPEGZSA-N 478.574 3.585 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 224131438 QSTQFDVZXNIUMY-XMMPIXPASA-N 487.666 3.739 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 224168791 NSFFWRDDZUPOII-XMMPIXPASA-N 485.650 3.627 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C)c(Cl)c3)CC2)cc1 224170112 OXPPNBJNGDPNMJ-UHFFFAOYSA-N 483.055 3.966 0 40 JHAB CCOc1ccc(CCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224458154 FDEHFCITMLYCFQ-UHFFFAOYSA-N 454.539 3.659 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225105231 JBGZNIOJCSQKKP-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB CCSc1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225137467 JGQBHMMKYFALGI-UHFFFAOYSA-N 450.582 3.755 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225468914 ALHBTUHDBUGKBU-ZJSXRUAMSA-N 487.666 3.792 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225606871 PEKDNSXUEFOOPX-PBVWOCPUSA-N 488.028 3.703 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C)[C@H](c4ccc(OC(C)C)cc4)C3)ccc21 257265253 LXWVNASVZUQBJF-QHCPKHFHSA-N 466.582 3.719 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)n2)cc1 257309769 UCHXFZQIWUGBNE-URXFXBBRSA-N 453.564 3.662 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 408559883 NFBISEGBGTZUKW-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408641145 KSGKTUGJUZNHGQ-HBGVWJBISA-N 462.477 3.548 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)CC1=O 408647557 UURAGVLATSWFRD-ZDUSSCGKSA-N 451.306 3.845 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1cccc(Cl)c1 408653200 DIGJEMGHLQSEQQ-FJAKRLOMSA-N 452.894 3.671 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408653864 GASWOGZXSJTSQG-GKHNXXNSSA-N 482.920 3.680 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408655395 HBHWHZIZKWJFEV-FQBFJXBRSA-N 458.514 3.655 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1C 408655471 HCXSENRFOXJUTM-QCWVNVONSA-N 470.525 3.573 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408662556 FIMIWHGASQZDGZ-UHFFFAOYSA-N 468.506 3.745 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1 408663145 LNIKNOIAZAGMPT-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc2ccccc12 408663726 ONORKHBFYJKUIV-AMIJONBRSA-N 466.493 3.947 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408665173 OMAQMDSQISFATN-YZFXMJSPSA-N 472.541 3.797 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408672752 ZVTQOZIVXSVERE-RZTYQLBFSA-N 466.921 3.979 0 40 JHAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC(C)(C)C)CC2=O 514287617 QVSXTIBQHZVCOA-UCEHLCLOSA-N 455.643 3.863 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)c1 524729298 NBAFSROISPXMRR-DEOSSOPVSA-N 454.486 3.789 0 40 JHAB biogenic COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCN([C@H](C)c2cccc(F)c2)CC1 591053277 HTYRHRWRALGICI-VGOFRKELSA-N 473.976 3.998 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(COc2ccccc2)n1 604382609 UOGOANXSPSACMI-LUGTWXOSSA-N 487.522 3.765 0 40 JHAB biogenic,in-vitro Cc1ccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1 643581760 XWJLRFYBBGVQAA-DEOSSOPVSA-N 457.659 3.815 0 40 JHAB COc1ccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549168520 XFYDWAMJJYKFOD-DEOSSOPVSA-N 475.589 3.550 0 40 JHAB C[C]1CN(C(=O)N2Cc3c(Nc4nc(C)ncc4F)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1 1560408771 HVIKBEDPYZWANC-INIZCTEOSA-N 499.615 3.546 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)nc2)cc1OCC 1629565735 UIZBJQJNGSVHBB-UHFFFAOYSA-N 459.506 3.586 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CCC[C@](O)(COc4ccc(F)cc4)C3)sc2c1 2037916164 RVQRQKIEWLDGLD-HSZRJFAPSA-N 459.543 3.679 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccc(C)c(C)c3)Cc3ccccc31)N2S(C)(=O)=O 2037949685 PGKVOCDKJWEHOG-RPBOFIJWSA-N 469.651 3.855 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 926079 JORFBUFMYKHLRP-UHFFFAOYSA-N 474.565 3.899 0 40 JHAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1ccccc1F 2304084 TVXFMDTXHRNKFR-UHFFFAOYSA-N 489.532 3.569 0 40 JHAB Cc1nn(-c2ccccc2)nc1C(=O)n1nc(Br)c(Br)c1Br 2570322 WLGJQFFLECZLBZ-UHFFFAOYSA-N 489.953 3.748 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1 2650066 WSZPYMSDOOVVPK-UHFFFAOYSA-N 456.574 3.737 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)cc1 3282071 XTNMRCIZWORAJX-UHFFFAOYSA-N 496.541 3.518 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1 4109516 MPEQQKRVLKPGQF-UHFFFAOYSA-N 477.346 3.992 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccccc3)CO[C@H]12 4222811 HZDOGEPHEREMCE-BSDSXHPESA-N 451.401 3.610 0 40 JHAB biogenic,in-vitro COCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6238964 IPRPWGZECHLRFF-UHFFFAOYSA-N 461.609 3.520 0 40 JHAB CCOc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 6600911 RADQZIUXICLUFG-UHFFFAOYSA-N 457.017 3.554 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)c1 8584051 CPTJZTOEBNLSMR-UHFFFAOYSA-N 461.503 3.903 0 40 JHAB Cc1nc(-c2ccc(F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)Cc2ccccc2)n1 8622953 RTLDHSRUBWRCBD-QTJGBDASSA-N 480.609 3.889 0 40 JHAB biogenic,in-vitro O=C(C[C@@H]1Sc2ccccc2NC1=O)O[C@H](C(=O)NCCc1ccccc1)c1cccnc1 8672525 NEUZRKZJAJBRKW-GMAHTHKFSA-N 461.543 3.528 0 40 JHAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)CNC(=O)c1ccccc1 8690864 DUZXVXIOMUPFAH-RUZDIDTESA-N 493.629 3.791 0 40 JHAB CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C 8740297 OTISSVUPJCZLPE-AHZHUOBFSA-N 496.652 3.724 0 40 JHAB CCOc1cc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(Cl)c1OC 8825651 XMZOXOXXCFDHEF-MDZDMXLPSA-N 457.870 3.992 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 8832598 VOMRBDJORFCHJW-UHFFFAOYSA-N 451.548 3.737 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)c1 9064542 QEJBXOJNRDEYJI-UHFFFAOYSA-N 468.564 3.614 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 9094874 IIDJEHDLKRDIIE-HSZRJFAPSA-N 472.994 3.597 0 40 JHAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9119237 MEGRNMPMYUYHDF-UHFFFAOYSA-N 458.555 3.782 0 40 JHAB O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(I)c2)N1 9311702 CMKRHMLCJIRIBL-ZSOIEALJSA-N 499.102 3.813 0 40 JHAB CCOC(=O)c1cc(NS(=O)(=O)c2cccc(Br)c2)cc(C(=O)OCC)c1 9509268 FFMZYXVMRIGPFM-UHFFFAOYSA-N 456.314 3.603 0 40 JHAB O=S(=O)(c1ccc2oc(SCc3cc(-c4ccccc4)on3)nc2c1)N1CCOCC1 9619322 BDAXZCBKKIPNGO-UHFFFAOYSA-N 457.533 3.796 0 40 JHAB CC[C@H](c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1Cc1ccccc1)N(C)C 9662187 NQIDPMQAITUDPX-HSZRJFAPSA-N 478.666 3.780 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1 9665001 GIHRPYUMUOITFR-UHFFFAOYSA-N 450.516 3.542 0 40 JHAB CC[C@](C)(Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1nnnn1-c1ccc(Br)cc1 9679597 ZRPKLKZXDHCFEP-QFIPXVFZSA-N 482.386 3.960 0 40 JHAB CNC(=O)c1ccc(CN(C)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 9741732 GNIJJJHCNMADGE-UHFFFAOYSA-N 475.574 3.697 0 40 JHAB COc1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3ncccc3c2=O)cc1 9830364 CYWVMMGEKVNJPD-UHFFFAOYSA-N 450.495 3.718 0 40 JHAB CCCn1c(CCC(=O)NCc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9885397 LUYBDTDCDKQUGY-UHFFFAOYSA-N 472.586 3.619 0 40 JHAB CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1nc2ccccc2s1 9969549 IGYFOWXXAJIFHV-UHFFFAOYSA-N 492.630 3.852 0 40 JHAB CCCNC(=O)[C@H]1CN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)c2ccccc2O1 10037206 GOSGAYVCACAYDK-ZEQKJWHPSA-N 471.557 3.947 0 40 JHAB Cc1cccc(C)c1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O 11666282 FBLGKJNVUHTUAA-UHFFFAOYSA-N 481.603 3.674 0 40 JHAB CCCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OC1CCCCC1 12137726 ZNZKRCTYPXTNCV-IBGZPJMESA-N 495.414 3.835 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2C)cc1 12556957 WZYSREUDAVWGGB-UHFFFAOYSA-N 450.513 3.744 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCN(c4ncccn4)CC3)cc12 12687618 SHJGAIRPUIRMQS-UHFFFAOYSA-N 452.971 3.860 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4cc(OC)c(OC)cc4oc3=O)c2c1 12898732 CLXUIYIVLCKINV-UHFFFAOYSA-N 450.491 3.510 0 40 JHAB biogenic Cc1ccccc1CN1CCN(C(=O)CSc2nnc(NCCc3cccs3)s2)CC1 12922639 BIOAODOXSHQJSP-UHFFFAOYSA-N 473.693 3.999 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccc(CN2CCOCC2)cc1 13120750 DJTWOFBXRMKCFY-UHFFFAOYSA-N 459.572 3.984 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CCc1ccccc1)C1CCCCC1)OCO3 13494302 ZOYWIZOZGHOMDD-UHFFFAOYSA-N 486.576 3.821 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CC[C@@H]2NC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 13653833 FZUFVYXXHDPWSV-NRFANRHFSA-N 496.951 3.880 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1C(=O)NC(C)C 13683175 FKGUQQMFAUMSBT-UHFFFAOYSA-N 457.017 3.699 0 40 JHAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1 14201708 MJWBIPGWSDJUKX-XMMPIXPASA-N 482.540 3.609 0 40 JHAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl 14240711 QCQVOBLNCDGBOB-AWEZNQCLSA-N 458.345 3.949 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)Cc2ccc(F)cc2)c1 14326152 BQDMJDVNTNKRIF-UHFFFAOYSA-N 497.592 3.974 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)c1 15595270 UABFOZHWGALQGT-UHFFFAOYSA-N 471.373 3.749 0 40 JHAB Cc1cc(O)c([C@@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1cccnc1 16993860 LIMIFQPSCGPPQK-HHHXNRCGSA-N 467.573 3.612 0 40 JHAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)nc12 17026722 PNNJJFRDQDNDAG-QGZVFWFLSA-N 459.593 3.965 0 40 JHAB COC(=O)c1c(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)sc2c1CCCC2 17305904 FDHCDYZZBZKUSV-HNNXBMFYSA-N 453.568 3.626 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 20010170 HQBCMORQCIIYTP-FQEVSTJZSA-N 482.602 3.815 0 40 JHAB Cc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc4c(c2)OCO4)C3)c1C 21810252 YFTBLMJCPTYRPT-UHFFFAOYSA-N 478.574 3.817 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](O)c2ccccc2)c2cccc(Cl)c2)cc1 22279104 HXNFHVQRBCEPEX-QFIPXVFZSA-N 458.967 3.694 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(=O)c12 22519194 DEUHHGKQYKQOOL-UHFFFAOYSA-N 474.586 3.904 0 40 JHAB COc1ccc(-c2nc(C)c(C(=O)NC[C@H](c3ccc(OC)c(OC)c3)N3CCOCC3)s2)cc1 22702967 ZBTNOLMSHMEPQH-OAQYLSRUSA-N 497.617 3.948 0 40 JHAB C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22810624 OJEMUJSMDRTTLC-CVEARBPZSA-N 466.607 3.717 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)C3CCC(C(=O)Nc4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)cc2NC1=O 24390227 FJFFRGQVUUWSIE-WXLSXGNJSA-N 492.532 3.509 0 40 JHAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N(C)Cc1ccc2c(c1)OCO2 25862164 KFBMLOVXXNZJQJ-OAHLLOKOSA-N 465.472 3.730 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1 27571614 PJVQWLBWFVCWTE-LJQANCHMSA-N 450.366 3.685 0 40 JHAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)n1 27980546 SJVUOPXMEGFMNF-UHFFFAOYSA-N 457.537 3.651 0 40 JHAB COc1ccc(CCNC(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1OC 31662561 IUHDVGUZPFAXLB-UHFFFAOYSA-N 466.365 3.721 0 40 JHAB O=C(Cn1c(=O)cnc2ccccc21)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 32479499 WTVAQYFBKACKGV-RMKNXTFCSA-N 453.498 3.914 0 40 JHAB C[C@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1 32691627 PEFSIHBWQFLHRC-KRWDZBQOSA-N 462.543 3.550 0 40 JHAB O=C(CCn1nc(O)c2ccccc2c1=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl 32810411 BMANQBSVLOHDSI-UHFFFAOYSA-N 458.305 3.683 0 40 JHAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 32830402 PSJHOHOEVXBCEQ-WINIVTDRSA-N 489.528 3.725 0 40 JHAB CCOc1ccccc1C(=O)N1CCC(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)CC1 32831099 YGBPXCFONHZKDP-QGZVFWFLSA-N 469.969 3.513 0 40 JHAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NCc2cc(-c3ccccc3)no2)cc1 32927484 XEARPSULNCUCJS-UHFFFAOYSA-N 477.329 3.673 0 40 JHAB COc1ccccc1C(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1Cl 41077250 XJQSRVTUSDSEES-UHFFFAOYSA-N 467.865 3.867 0 40 JHAB COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1 41086300 WMJNCDUCZLUGOV-UHFFFAOYSA-N 484.563 3.808 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 44872592 ZKPWJELMQBAIJY-JOCHJYFZSA-N 464.031 3.797 0 40 JHAB COc1ccc([C@@H](CNC(=O)CCc2nc3ncc(Br)cc3[nH]2)N2CCCC2)cc1 79487738 KUVZLXLCLGPLBY-LJQANCHMSA-N 472.387 3.615 0 40 JHAB COc1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)C2=O)cc1 100215087 QYDFYLLAVQIKAX-FQEVSTJZSA-N 463.456 3.802 0 40 JHAB O=C(O)C12C[C@@H]3C[C@@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 101273938 AFAMMQVMYCWOBJ-XIOXLVNTSA-N 457.914 3.618 0 40 JHAB CC(=O)Nc1ccc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc1 101311105 AHBMKERMRXEEBB-JRAYSGJOSA-N 456.930 3.835 0 40 JHAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 102005392 SMLHYNNBOPRNJA-UFYCRDLUSA-N 450.292 3.895 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)N[C@H](Cc3ccccc3)C1=O)CC2 103453354 ZNYUEEITDACMDS-ZEQKJWHPSA-N 471.557 3.772 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 106358307 MOBYYJLRJZDEHO-HOYKHHGWSA-N 466.559 3.837 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 222669635 TVNGFMWUBDSBMN-ZDUSSCGKSA-N 455.338 3.553 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222894721 MLYGZCMJOWGJIR-IBGZPJMESA-N 491.629 3.704 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 223509528 HRNOHRIRKKLXRD-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1Cl 224148109 WFOSFYIWCVAJQP-UHFFFAOYSA-N 457.379 3.895 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 224907186 WZCSHBAEBZPDPV-HSZRJFAPSA-N 468.594 3.979 0 40 JHAB CC(C)Oc1cccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 225537830 AKGWPCZOTQUZEI-HXUWFJFHSA-N 462.587 3.763 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 225587838 QVUQLIWESJCOMW-INIZCTEOSA-N 481.014 3.776 0 40 JHAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(Sc3ncccn3)n2)cc1 225932016 OVHSODHROFKNNH-UHFFFAOYSA-N 494.631 3.854 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)cc1C 226080483 XGBSTLMTSKBCLQ-UHFFFAOYSA-N 452.576 3.874 0 40 JHAB CCn1cc(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c(=O)c2cc3c(cc21)OCO3 257360789 HJDYTPQRSBDNJD-GYZFDLLFSA-N 475.589 3.785 0 40 JHAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1 260890352 CKBZWTVGGYUCPN-FQEVSTJZSA-N 486.977 3.800 0 40 JHAB COc1cc(N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)c(OC)cc1Cl 260912372 AUWXHQKFMQBDNQ-MRXNPFEDSA-N 469.003 3.926 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)C2)cc1 408559353 WOPNKLZSEBJRRF-LJQANCHMSA-N 474.579 3.610 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1 408616754 AVMMWSASGSDAJA-UHFFFAOYSA-N 496.541 3.646 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 408921084 RXOFGORXVHWQMQ-UHFFFAOYSA-N 493.994 3.546 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409071049 ODGRUFJUNZCVFJ-CCFRHWNESA-O 478.956 3.763 0 40 JHAB CCOc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC 409218496 VQGIBCGNECGCLX-KGENOOAVSA-N 486.546 3.794 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2Cl)cc1 409267905 PUXKSJVMFUHLKN-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB CCOCCCNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409316035 KKSOLLKBQBOVGS-UHFFFAOYSA-N 477.385 3.866 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(I)c1 409412383 VVCFAGBMJPSLOT-GFCCVEGCSA-N 488.347 3.629 0 40 JHAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCc1ccc(O)cc1 524729342 PFOIBUGSXPABCW-IBGZPJMESA-N 473.481 3.814 0 40 JHAB biogenic CC(C)CCN1CCOCCOc2ccc(C(=O)NCCC(=O)O)cc2Cc2cccc(c2)C1 643579632 FJJZFDCVTMWIET-UHFFFAOYSA-N 468.594 3.739 0 40 JHAB O=C(/C=C/c1cccs1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556702 RLCZDVUZKLKWEV-LKLQHQKSSA-N 459.571 3.580 0 40 JHAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(F)cc3)n2)cc1 797085 ZTRTXMOCJHFYQO-UHFFFAOYSA-N 460.469 3.769 0 40 JHAB COC(=O)c1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2ccco2)c1 931218 MQKBUHQOOVTICA-HSZRJFAPSA-N 470.485 3.561 0 40 JHAB O=C(Nc1cccc(NC(=O)Nc2cccc(C3=NCCN3)c2)c1)Nc1cccc(C2=NCCN2)c1 1687831 ODPUIEUXEPOPIJ-UHFFFAOYSA-N 482.548 3.674 0 40 JHAB Cc1sc2nc(COC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)[nH]c(=O)c2c1C 2635673 PSCQLYMKYCSENN-UHFFFAOYSA-N 483.571 3.784 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 3227564 HTGISVULISEVCO-HXUWFJFHSA-N 470.572 3.679 0 40 JHAB O=C(COC(=O)Cc1ccc(Br)cc1)Nc1cccc(I)c1 3350608 PGHLNBKWNWDQID-UHFFFAOYSA-N 474.092 3.778 0 40 JHAB CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1Cl 8590705 ARTLSRBONHPAAV-QGZVFWFLSA-N 481.862 3.823 0 40 JHAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NC3CCCCC3)n(C)n2)cc1OC 8635540 VQLQZSFOBBQGLO-BWAGFHJFSA-N 481.641 3.914 0 40 JHAB biogenic,in-vitro Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 8825744 DCIOMVRUZGJHFT-LGGPFLRQSA-N 499.567 3.911 0 40 JHAB CCOc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1OC(=O)c1ccc(Br)cc1 8920079 BASDMYFYVQGREX-YOEHRIQHSA-N 452.326 3.855 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3CC=CCC3)ccc2N2CCOCC2)cc1 9224136 LHILINVCZQHIDT-SFHVURJKSA-N 471.579 3.627 0 40 JHAB COC(=O)C1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12 9244061 CQEGWAQOIIRLGF-NDEPHWFRSA-N 496.498 3.784 0 40 JHAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)no1 9254899 TWYGZYWTZCKVFG-OAHLLOKOSA-N 488.591 3.733 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nn12 9285896 TUJJLDNXJKLMDA-UHFFFAOYSA-N 480.575 3.622 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O 9327587 KCBGNZBWVFVGEY-UHFFFAOYSA-N 450.882 3.632 0 40 JHAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9376699 XSGSGPJHDRQYDR-UHFFFAOYSA-N 487.535 3.997 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1 9414965 YTLUQVWQCHEAJP-UHFFFAOYSA-N 451.483 3.838 0 40 JHAB CCn1c(SCCCC(=O)c2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9466653 UTRAIZKEBKFLDS-UHFFFAOYSA-N 491.610 3.971 0 40 JHAB COCCn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9493261 ULISMZNPQQTLEY-UHFFFAOYSA-N 479.484 3.926 0 40 JHAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 9580284 QMKZKDIRVOMWQE-UHFFFAOYSA-N 458.547 3.632 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N[C@H](C)CCc4ccccc4)C3=O)ccc2c1 9612468 RNBQLIVLGHNJML-DNOBIOAJSA-N 459.546 3.753 0 40 JHAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9752711 IHNMQRWQBTWUOX-KRWDZBQOSA-N 487.603 3.527 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccccc3)CC2)ccc1OCc1c(C)noc1C 9835381 ZFXCFGMFGAQQLO-ZRDIBKRKSA-N 475.545 3.877 0 40 JHAB O=C(Nc1ncnc2sccc12)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 10187275 GZQXCBJEUFSNHT-UHFFFAOYSA-N 450.545 3.691 0 40 JHAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1OC 10325007 HXEAAOQIVIQXMT-SFHVURJKSA-N 480.586 3.816 0 40 JHAB O=C(Cn1c(=O)cnc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908199 KVXSAMQGMKVVEX-UHFFFAOYSA-N 453.477 3.705 0 40 JHAB COc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1S(=O)(=O)NC(C)C 10985354 GEEQOZWPQHBEFK-UHFFFAOYSA-N 474.608 3.844 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4sccc4[C@@H]3C)nc12 12558450 WXIOMFIUCBMQLT-HNNXBMFYSA-N 455.609 3.855 0 40 JHAB C[C@@H](OC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC2)C(=O)Nc1ncnc2nc[nH]c12 12751540 DDIVTJZLWMLEML-GFCCVEGCSA-N 482.566 3.606 0 40 JHAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 12756188 MLIAAGDTCCVTNA-NLFFAJNJSA-N 480.996 3.660 0 40 JHAB Cc1c([C@H](C)NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cnn1-c1cccc(C(F)(F)F)c1 12985994 CBLQBLGYIPBYES-LBPRGKRZSA-N 456.424 3.916 0 40 JHAB CC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(CSc2ncccn2)c1 13059866 UZLOPNRERPLCNV-UHFFFAOYSA-N 497.598 3.975 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12 13137304 RONWWIGITRHETB-UHFFFAOYSA-N 468.579 3.713 0 40 JHAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495480 BWXCIUNLSFTSLX-NZQKXSOJSA-N 462.554 3.597 0 40 JHAB COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2c(C)noc2C)ccc1OCC(F)(F)F 13642317 ZSHMXMOVHKBFSE-UHFFFAOYSA-N 488.488 3.679 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nc4ccccc4n3C(F)F)cc2)C[C@H](C)O1 14121276 MQRUSTXYAUXBAK-GJZGRUSLSA-N 479.505 3.586 0 40 JHAB C[C@@H]1CN(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)C[C@@H](C)O1 14249535 BSBUTLBLBBRAIE-QZTJIDSGSA-N 456.637 3.901 0 40 JHAB CCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F)c1ccc(OC)cc1 15305488 MLNVPPKKXPKQQD-FGTMMUONSA-N 459.461 3.718 0 40 JHAB COc1cccc(C(=O)[C@@H]2C(c3ccc(OC)c(OC)c3)=NO[C@]23C(=O)Nc2ccccc23)c1 15972578 MQGJIGOFOBFLNX-NVQXNPDNSA-N 458.470 3.793 0 40 JHAB COc1cccc(C(=O)[C@@H]2C(c3ccc(OC)cc3OC)=NO[C@@]23C(=O)Nc2ccccc23)c1 16021783 REDWEQKWIVFIBS-BKMJKUGQSA-N 458.470 3.793 0 40 JHAB COc1ccc(-c2cc(C)nc(SC(C(=O)N3CCCCC3)C(=O)N3CCCCC3)n2)cc1 16283720 COOYHAASPBUSRA-UHFFFAOYSA-N 468.623 3.946 0 40 JHAB COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 16741922 WNAMNGVPWSRYDU-QHCPKHFHSA-N 450.535 3.924 0 40 JHAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc12 18082605 SVIIXYQXFXINLA-GASCZTMLSA-N 475.592 3.745 0 40 JHAB COc1cc(NC(=O)CCNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)cc(OC)c1OC 20745854 COGBFKCREVLNMS-UHFFFAOYSA-N 486.956 3.944 0 40 JHAB CSc1ccc(C(=O)CCC(=O)OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)cc1 21374610 UKXBBHDYJSESOE-SFHVURJKSA-N 477.604 3.575 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)c2cccs2)c(C)n1[C@H]1CCS(=O)(=O)C1 21480450 HGSCEUYSWBLURR-KRWDZBQOSA-N 485.583 3.797 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233595 WMCFWALXNHQPFI-UHFFFAOYSA-N 458.511 3.818 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCN([C@@H](C)c3nc4ccccc4s3)CC2)c1 26893198 CSANXEKXHNVRIG-MSOLQXFVSA-N 468.623 3.870 0 40 JHAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(C(=O)c2ccco2)CC1 32094093 BUFXVZDNHVWOCA-DEOSSOPVSA-N 459.502 3.924 0 40 JHAB Cc1ccc(-c2nnc(CCC(=O)N3CCN(CCCc4nc(-c5cccs5)no4)CC3)o2)cc1 32837356 YNYMDPIJFJZBBK-UHFFFAOYSA-N 492.605 3.866 0 40 JHAB Cc1cc(S[C@@H](C)C(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087712 ZWVQSZDLOXXLRS-KRWDZBQOSA-N 471.604 3.683 0 40 JHAB Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2cc3c(cc2c1=O)OCO3 33279703 DIHDUHFSYNRIGG-UHFFFAOYSA-N 473.308 3.767 0 40 JHAB Cc1ccc2c(c1)c1ncn(Cc3nc(C)no3)c(=O)c1n2CC(=O)Nc1ccc(C)c(Cl)c1 33281102 YFXLOWLEBNSVIW-UHFFFAOYSA-N 476.924 4.000 0 40 JHAB COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NC2CCCCC2)cc(OC)c1OC 35883332 UCELZEBVLHNMIP-KHMOSXFSSA-N 460.615 3.829 0 40 JHAB biogenic CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)ccc1Cl 38752417 OWCWVEDAKQGXDB-LBPRGKRZSA-N 489.377 3.972 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@H](C)c2cc3c(cc2Br)OCCO3)nn1-c1ccccc1F 40156019 PWXWGTIGWQBQGU-CYBMUJFWSA-N 488.313 3.705 0 40 JHAB COCc1nn2c(C)c(C(=O)Nc3ccccc3OC)nnc2c1-c1ccc(OC)c(OC)c1 40372685 WMRFJMGUWOSNMV-UHFFFAOYSA-N 463.494 3.524 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)c(Cl)c1 44843351 SMJYWFQFPGBICJ-UHFFFAOYSA-N 495.722 3.931 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 44875175 NXYGPHHUOCYEGA-UHFFFAOYSA-N 487.641 3.670 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)NCCCc1ccccc1 57473137 VFSJJWTTZSNNRE-UHFFFAOYSA-N 461.949 3.614 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478448 FCWUZYCBSPUYRY-AREMUKBSSA-N 476.621 3.859 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(-c2ccc(F)c(C)c2)c(=O)c2sccc21 57494616 YCGJIDUCLITBLB-UHFFFAOYSA-N 453.495 3.617 0 40 JHAB COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 59516205 RORNCANIEFBZMD-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)Oc3ccc(Cl)cc32)cc1 64986162 JXJHTPRHMLKOOP-JOCHJYFZSA-N 486.933 3.972 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCCN(Cc2ccccc2C)CC1 65623951 LOSHPWDEBWPHKN-QHCPKHFHSA-N 470.013 3.996 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)cc1 67694796 JJYPPCGLRRYQAP-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2)c(C)c1N(C)S(=O)(=O)c1ccccc1 95117049 KYNCNCZFKWFDPX-UHFFFAOYSA-N 458.605 3.949 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCc4[nH]c5c(Br)cccc5c4C3)C2=O)cc1 101503245 UNQSIMGGKYZYSY-FQEVSTJZSA-N 481.350 3.579 0 40 JHAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223159344 BNADNXGFXGIEIZ-FQEVSTJZSA-N 495.041 3.758 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223574630 OIVXQBNWZZRGFY-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1nc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)cc(-n2ccnc2)n1 224138701 KPMUWVQKLRXKKD-UHFFFAOYSA-N 463.929 3.550 0 40 JHAB CCOc1cccc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)c1 224558780 PZKBCORBTULHKX-QNGOZBTKSA-N 450.491 3.783 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2C)cc1 224562236 ZSVHKADQDWYSMU-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(CN(c2ccc(F)cc2)S(C)(=O)=O)c1 224760393 YNTWWUVVSQTKFV-UHFFFAOYSA-N 486.521 3.839 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224830061 VXMRTCOGNNXCPH-UHFFFAOYSA-N 497.705 3.963 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1OC 225288402 RWJSCONWSDCZDY-PKTZIBPZSA-N 465.579 3.797 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 225385912 MRHDYBKOYUPGPF-PKTZIBPZSA-N 490.614 3.816 0 40 JHAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225447209 GPVJEPAAZKHGTM-XMMPIXPASA-N 487.666 3.609 0 40 JHAB C[C@H](NC(=S)Nc1nc(N2CCOCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1)c1ccccc1 225959885 GFYJALXSMNBKPM-QRVBRYPASA-N 454.644 3.843 0 40 JHAB COc1cc(C(N)=O)cc(I)c1OCc1ccc(Br)cc1 226328979 GRXPDCJCDUKMRP-UHFFFAOYSA-N 462.081 3.740 0 40 JHAB COc1ccc(Oc2cncc(C3CCN(C(=O)c4cccc(-n5cnnc5)c4)CC3)n2)cc1 257219115 DFPVTWOSVAMDNS-UHFFFAOYSA-N 456.506 3.878 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1Cl 260904020 ZSYJRYAEUUUFDI-GOSISDBHSA-N 464.031 3.715 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1 408579459 NPOZDZJCIXILGR-KRWDZBQOSA-N 481.936 3.928 0 40 JHAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Cl)ccc21 408601283 ARTOOUACSFMHTG-UHFFFAOYSA-N 477.746 3.824 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NC1CCCCC1 408625547 SWAXWCNFGBHWHG-UHFFFAOYSA-N 462.999 3.915 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408638068 BAPQQLCWASMXCX-FJSPMQPASA-N 478.932 3.834 0 40 JHAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2cc(Br)ccc2OC)cc1 408703805 HJVVCXBNGCKMEH-IBGZPJMESA-N 470.327 3.638 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)cc1 409058704 KLESCTVZRUBAAW-CLJLJLNGSA-O 455.582 3.857 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c(OC)c1 409146666 USPPBNBRYQOQGT-QGZVFWFLSA-N 470.547 3.761 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 409152533 JGGNJAHDVCAXFQ-NRFANRHFSA-N 467.595 3.990 0 40 JHAB CCOC(=O)N1CCC(NC(=O)Cc2c(-c3ccc(OC)cc3)oc3c(=O)cc(C)oc23)CC1 604405915 SXOFSIOHDGKSGK-UHFFFAOYSA-N 468.506 3.650 0 40 JHAB biogenic CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cc2cccnc2)Cc2ccccc21 643579799 LBHSNUGCWRPCFX-UHFFFAOYSA-N 471.605 3.697 0 40 JHAB COc1cc(CN2CC3(C2)[C@@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)ccc1C 1549175065 XRTBYTUXQHHOGW-RUZDIDTESA-N 461.606 3.828 0 40 JHAB Cc1ccnc(Oc2cc(NC(=O)NCc3ccc([C@@]4(C)NC(=O)NC4=O)cc3)ccc2C)c1 1674945062 KXRNPAFYOSIJOF-RUZDIDTESA-N 459.506 3.867 0 40 JHAB CCOC(=O)c1cc2c(Br)cnc(OC)c2n1S(=O)(=O)c1ccc(C)cc1 1857793469 QSKXDPDDEQDVHP-UHFFFAOYSA-N 453.314 3.530 0 40 JHAB Cc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)O)cc3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1791734 BFCKDVCSFWUYIB-UHFFFAOYSA-N 476.514 3.884 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1 2693207 REQOKLZIVZMORB-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB COc1cc(C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc(OC)c1OC 2887459 OHRAIGDGCNPCPV-UHFFFAOYSA-N 489.480 3.968 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)cc1 3266481 DUHVRYPPNGVEBQ-UHFFFAOYSA-N 450.472 3.855 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2)cc1C 3351033 SDOMVPCFVRWMIO-UHFFFAOYSA-N 493.614 3.929 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)[C@H](C(=O)NC2CCCC2)c2ccccc2)no1 4092758 CDHHSVARLPVKDN-VWLOTQADSA-N 475.549 3.930 0 40 JHAB CCOc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6089908 QIUWCBOWEQKXFT-UHFFFAOYSA-N 482.606 3.806 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(F)cc1)n2CC 6095021 IILMBNAWXGELAC-UHFFFAOYSA-N 464.588 3.957 0 40 JHAB COCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1 6904729 XDHCWIDZRWGWFU-UHFFFAOYSA-N 485.635 3.752 0 40 JHAB O=C(c1nn(-c2ccc(Cl)cc2)s/c1=N\S(=O)(=O)c1ccc(F)cc1)N1CCCCC1 8773592 MKGUQMXRMPAQCV-CLCOLTQESA-N 480.974 3.642 0 40 JHAB COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCCCn1ccnc1 8835997 RPMCZFSKWTVRNF-HMMYKYKNSA-N 483.366 3.632 0 40 JHAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(OC)c(OC)c3)c3ccccc32)c(OC)c1 8919081 RXMVTVDJUBIPPI-HHHXNRCGSA-N 477.513 3.728 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc3ccccn23)c1C(=O)N1CCOCC1 9219118 HJQOQGLREORALK-UHFFFAOYSA-N 493.614 3.969 0 40 JHAB COCCNC(=O)CSc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 9224024 NWMPOPZEGOHUNI-UHFFFAOYSA-N 485.587 3.688 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 9426036 CVWIIYYFHBIFCX-LJQANCHMSA-N 487.622 3.895 0 40 JHAB C[C@H](c1nnc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)n1-c1ccc(F)cc1)N(C)C 9465233 UQRBIUPYPHMQRP-DYESRHJHSA-N 469.586 3.721 0 40 JHAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 9579865 ARHWVNMKTJODMX-JOCHJYFZSA-N 458.514 3.844 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9580083 CLJBYASSWMCKQO-XMHGGMMESA-N 467.635 3.611 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CCS[C@@H]3c3ccccc3F)nnc2N2CCOCC2)c1 9608563 MMNSEWHCXCFYEM-JOCHJYFZSA-N 499.637 3.918 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)nn1 9650656 HESLUPZWAZFPSV-UHFFFAOYSA-N 455.920 3.531 0 40 JHAB O=C(NCCC(=O)N1CCCC1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 9671516 BNPXSBYFZONVJP-UHFFFAOYSA-N 491.613 3.824 0 40 JHAB O=C(CSc1ccccc1C(=O)Nc1ccc(-n2cnnn2)cc1)NCC1CCCCC1 9712104 UUTSVKFSBBJICW-UHFFFAOYSA-N 450.568 3.703 0 40 JHAB NC(=O)c1oc2ccccc2c1NC(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 9714792 ZIWSRWHZCAQITF-UHFFFAOYSA-N 453.451 3.724 0 40 JHAB Cc1cc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 9817510 FEPYBIPKLWXUAC-IBGZPJMESA-N 470.620 3.898 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9831903 YNLYQRSLJIVIRW-UHFFFAOYSA-N 464.543 3.847 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1 9850371 XBZRNPSLZUJBIH-KPKJPENVSA-N 453.549 3.879 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)NCCc1ccccc1 9982657 KSFKOXGSEMAOIE-UHFFFAOYSA-N 462.889 3.656 0 40 JHAB Cc1cccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)c1C 10111206 JWMYFKUJWCEXGZ-UHFFFAOYSA-N 457.640 3.881 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cc(C)cc(C)c2)cc1 10277463 JKMCHDKWQADCTO-UHFFFAOYSA-N 457.640 3.799 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c1 10287897 GZBIVDRLOSEIAK-SJLPKXTDSA-N 496.555 3.914 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC(CCc3ccccc3)CC2)cc1)N1CCCC1 10680660 WKGFPUVKRCRLDG-UHFFFAOYSA-N 462.637 3.505 0 40 JHAB CCOC(=O)c1c(C)oc2ncn(Cc3csc(N(C(C)=O)c4ccccc4)n3)c(=O)c12 10721005 JPFMRFXVVOWUBB-UHFFFAOYSA-N 452.492 3.664 0 40 JHAB O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1cc(C(F)(F)F)ccc1Cl 10833656 AYWDJRKSSSPFML-ZDUSSCGKSA-N 450.866 3.580 0 40 JHAB COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1Cl 11601979 JEMQHLWBJUQRSV-UHFFFAOYSA-N 474.913 3.675 0 40 JHAB O=C(CNc1ccccc1Br)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 11621362 STSVKTNGJIFPHZ-BOPFTXTBSA-N 478.343 3.853 0 40 JHAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718153 JRWNJZFWEATMDW-LBPRGKRZSA-N 462.424 3.825 0 40 JHAB CCOc1ccccc1-c1nc(CC(=O)NCCN2CCN(c3ccccc3)CC2)cs1 12545211 IZRHZYTXCJMQOQ-UHFFFAOYSA-N 450.608 3.690 0 40 JHAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)n(C2CCCC2)c1C 12547720 XDJRFNJCGGFKIJ-UHFFFAOYSA-N 497.086 3.894 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(Br)cc2C)c1OC 12557099 JFXWUNNCCYWQIV-QPJJXVBHSA-N 456.314 3.673 0 40 JHAB CC[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC)c1ccc(C)cc1 12579171 WUHIZLOHZFYCFT-HXUWFJFHSA-N 456.612 3.815 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1 12640479 QBZIMZLIYFDLSS-UHFFFAOYSA-N 475.471 3.902 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1 12709979 YXRIYMOIOOSFCH-UHFFFAOYSA-N 468.529 3.814 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1ccc(-c2ccccc2)o1 12745846 YPSXUHGAEDSYJY-HXUWFJFHSA-N 455.580 3.711 0 40 JHAB O=C(Nc1ccccc1OC(F)F)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12978945 IPPCKUBXVFYJQU-UHFFFAOYSA-N 450.507 3.816 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(O)nc([C@H]4CCCN(C(=O)c5c(F)cccc5F)C4)nc32)c1 13083335 QOISXADPQIQLGJ-INIZCTEOSA-N 478.503 3.890 0 40 JHAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)NC(=O)Nc3ccccc3F)n2N)c1 13120805 IXUKDMKOKHANMX-UHFFFAOYSA-N 472.546 3.582 0 40 JHAB CCc1ccc2c(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC(C)C)coc2c1 13149618 SVJJIEBMOUHSER-UHFFFAOYSA-N 486.590 3.985 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13508386 MVBQZERWOFIFOI-DEOSSOPVSA-N 495.967 3.519 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509410 FNOMXCXBTGACBB-RUZDIDTESA-N 491.979 3.930 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc(OC)c1O 13567318 ZMBNMUVROKCBOW-CYBMUJFWSA-N 473.938 3.913 0 40 JHAB O=C1[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 13617327 YCBLIBGYDLDINY-FMKPAKJESA-N 489.372 3.700 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1 14165306 HFCYFSCRVHWNIG-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cc3Cl)CC2)cc1 14329907 FQFVIUKEKCGCHC-UHFFFAOYSA-N 476.908 3.977 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 14951444 XAXXNDDUTFLZKF-FVIVVMBBSA-N 492.597 3.596 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2ccc(OC)c(Cl)c2)cc1 15391164 OIKPHPINCMZVDG-MRXNPFEDSA-N 452.960 3.929 0 40 JHAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1 16042158 MAXJDDNQLDCTFP-DXBVXKBHSA-N 451.526 3.586 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1 16044213 ODQCGJQQCCUSGK-UHFFFAOYSA-N 464.587 3.750 0 40 JHAB Cc1ccc(OCc2nc(CC(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)cs2)cc1 16167351 JHFUQZXSEZYGDV-HNNXBMFYSA-N 454.504 3.872 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1 16843105 PZWUUGTWVQWJOH-UHFFFAOYSA-N 469.954 3.874 0 40 JHAB CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1 17299444 JJSFTIVHXBGLMD-UHFFFAOYSA-N 479.606 3.582 0 40 JHAB O=C(NCCCCCCNC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 19015562 NEVCICINQKNTQF-UHFFFAOYSA-N 492.668 3.610 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12 19236419 WNBXXKIVGITGOA-RUZDIDTESA-N 487.583 3.989 0 40 JHAB COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC 19550917 SOWQJFNMQCJQRN-RUZDIDTESA-N 486.576 3.795 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C[C@H]1C(=O)Nc1ccc(OC)cc1OC 19819120 WMIZPYAWRBKDBF-QGZVFWFLSA-N 458.898 3.796 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccccc2)c(C)c1 20004315 RTYGWLYMLUJFDM-XMMPIXPASA-N 450.604 3.860 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20024185 NOACQPDVGDLXNM-HNNXBMFYSA-N 453.402 3.947 0 40 JHAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1OC 20308870 ZIKZBCAEEKEBQQ-JOCHJYFZSA-N 498.963 3.731 0 40 JHAB C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 20487197 WDYHWAODRCGAOW-KRWDZBQOSA-N 470.522 3.670 0 40 JHAB COc1cc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc(OC)c1OC 20611533 GWKBAWFAXVKWCN-UHFFFAOYSA-N 451.317 3.564 0 40 JHAB COCCCn1c(C)cc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 21244510 YXYJKNLPICSLBN-UHFFFAOYSA-N 451.445 3.936 0 40 JHAB O=C(COC(=O)CSc1cnc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 21469717 MYYMSZJJXIMKGG-UHFFFAOYSA-N 488.451 3.503 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1C 22268153 ZKVRSNPTTRHVMA-XMMPIXPASA-N 466.603 3.908 0 40 JHAB CCCCNC(=O)CN1CCN(CC(=O)c2c(-c3ccc(F)cc3)[nH]c3ccccc23)CC1 22805034 QWILLMGMCYUSKL-UHFFFAOYSA-N 450.558 3.691 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c(-c3ccccc3)c[nH]c2c1=O 23119139 NUKJITVGIOAUDJ-UHFFFAOYSA-N 462.531 3.929 0 40 JHAB CN(c1ccc(OCC(=O)Nc2cccc(CN3CCCC3=O)c2)cc1)S(=O)(=O)c1cccs1 23149419 NWKAKFWVQGHGIP-UHFFFAOYSA-N 499.614 3.713 0 40 JHAB CCc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21 32615578 QZVZZJKISUENKW-UHFFFAOYSA-N 475.574 3.558 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2)cc1 32721282 UURBUYNHIRKIPT-XMMPIXPASA-N 485.581 3.976 0 40 JHAB NC(=O)[C@@H]1CC(C(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)=NN1c1ccccc1 32779805 ARYPTJFOGWKWQT-UGKGYDQZSA-N 457.559 3.598 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)c1ccc(NS(C)(=O)=O)cc1 32927721 BAYLDFUKZDOINR-SNVBAGLBSA-N 456.895 3.770 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)n1 32954641 KRBRZYUKQXPLAD-MRXNPFEDSA-N 472.014 3.959 0 40 JHAB COc1ccc(/C=C\C(=O)OCC(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCCC1 33340763 YFPDZUGEXLFJBJ-QPEQYQDCSA-N 475.538 3.838 0 40 JHAB COCc1nn2c(ncc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40397861 QANCSRDXAPEIIY-UHFFFAOYSA-N 489.919 3.660 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1cccc(Cl)c1 41089533 BZPKNTFHJODWCJ-UHFFFAOYSA-N 467.865 3.867 0 40 JHAB COC(=O)[C@@H](NC(=O)c1ccccc1)c1nnc(-c2nc(-c3ccccc3)oc2-n2nc(C)cc2C)o1 41154382 YNFOYBDWOKONSG-FQEVSTJZSA-N 498.499 3.838 0 40 JHAB O=C(CCS(=O)(=O)c1ccccc1)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 42380212 GYTXKRVGJOCYKO-INIZCTEOSA-N 459.568 3.914 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21 57427943 ZIIQKEIEZWJRKR-UHFFFAOYSA-N 467.978 3.975 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472900 QOABSYRZAAJGJX-UHFFFAOYSA-N 463.921 3.902 0 40 JHAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O 57493546 GBKWIEAQOZCOSD-UHFFFAOYSA-N 457.914 3.631 0 40 JHAB COc1cc(OC)c(S(=O)(=O)N2CCO[C@@H](c3cc4cc(F)ccc4cn3)C2)cc1Cl 57774878 BTQNEIQDMFCSIQ-HXUWFJFHSA-N 466.918 3.807 0 40 JHAB COc1ccc(-c2nc(C)cc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 67257517 QXVLTWUSWLOPRL-UHFFFAOYSA-N 453.564 3.929 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c(OC)c1 67318479 NGVYSCFHLKZNQB-UHFFFAOYSA-N 483.484 3.769 0 40 JHAB O=C(NCCNC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1ccc(C(F)(F)F)cc1 69646513 OUYFRFKQIYBZNC-UHFFFAOYSA-N 481.272 3.813 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCc4nc(NC(=O)c5ccco5)sc4C3)CC2=O)cc1C 70638504 XRZZOZQMSHJUPZ-MRXNPFEDSA-N 464.547 3.543 0 40 JHAB O=C(c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1)N1CCN(c2cccc(Cl)c2)CC1 71768217 IPAWHYNZEMXJSR-UHFFFAOYSA-N 475.940 3.811 0 40 JHAB O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc(O)c1CN1CCO[C@H](c2ccccc2)C1 101407674 UIPFSFIFUSFCFF-VWLOTQADSA-N 496.007 3.895 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 103012825 MWYQDKBTXJRUJO-KUZKVMKQSA-N 481.662 3.748 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1I 106702346 MQPYEYSHUSGTSO-YBEGLDIGSA-N 494.310 3.975 0 40 JHAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 222906040 LVBUMVBLCCYWFA-AWEZNQCLSA-N 453.764 3.687 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n1CCCN1CCOCC1 222914570 MDVGECCXIQOJBS-ZEQRLZLVSA-N 455.672 3.851 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223060426 WOTJGOZNASJJJX-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223277251 MUOYVSVMZXCLEM-FQEVSTJZSA-N 491.629 3.560 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSCc1cccc(C)c1 223551213 VOPOJFZSAFEMOQ-UHFFFAOYSA-N 476.664 3.770 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223634546 RYKIOURNFIERHP-IFXJQAMLSA-N 485.002 3.788 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1 224101258 QDAHFDFBXFGUEH-LJQANCHMSA-N 454.567 3.601 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225004742 TYROPQDFOUUGES-FCHUYYIVSA-N 487.666 3.873 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 225403712 ILKTUXVTZKPDKV-UHFFFAOYSA-N 462.622 3.852 0 40 JHAB CNC(=O)c1cnn2c([C@H]3CCCCN3C(=O)c3ccnc(Cc4cccc(F)c4)c3)ccnc12 257222551 DTSKCISZGBKUKV-JOCHJYFZSA-N 472.524 3.581 0 40 JHAB COC[C@H](C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 408627309 ZBRQVCPYFFFXOP-ZDUSSCGKSA-N 464.893 3.705 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CC(=O)Nc2ccccc21)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408630278 QYEGHARTRIGJCB-UHFFFAOYSA-N 493.629 3.906 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 408644687 HYAWNRCKAOTCAQ-LBPRGKRZSA-N 469.719 3.534 0 40 JHAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)c4ccc(Br)cc4)C3=O)ccc21 409217782 BPQWXNKZTGYEGT-VCHYOVAHSA-N 486.347 3.559 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc1Cl 409364801 LXUOBOVVBCXDRE-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB Cc1cc(C)cc(C(=O)N2CCO[C@]3(C2)C(=O)N(CC2CCOCC2)C[C@@H]3c2ccccc2)c1 585106862 JWZQLKAFTAZHHQ-NAKRPHOHSA-N 462.590 3.567 0 40 JHAB CN1CCCCN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCOc2ccc(Cl)cc2C1=O 643558007 FVIYPQQFCYZQAU-UHFFFAOYSA-N 472.895 3.719 0 40 JHAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(OC)cc1 2699268 KOJALLGDIUBPEQ-KRWDZBQOSA-N 493.994 3.774 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccs1 3325141 KNRFFTNUHWMHEQ-UHFFFAOYSA-N 470.503 3.822 0 40 JHAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCc2ccccc21 6141961 JYJKFPHFTQEGGV-INIZCTEOSA-N 468.506 3.761 0 40 JHAB C[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 8825278 DUYIPLMCYRZIDF-QGZVFWFLSA-N 462.527 3.943 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 8899503 DAJHVZQXZIWMQQ-UHFFFAOYSA-N 453.495 3.771 0 40 JHAB Cc1cc(C)cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)c1 8926225 GZYRGFRVJZSFDG-UHFFFAOYSA-N 469.339 3.654 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H]2CCCc4ccccc42)C(=O)[C@]31C 8952612 DTAXNVWBMGGZCU-LEOFLALKSA-N 486.572 3.794 0 40 JHAB biogenic Cc1cccn2c(=O)cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)nc12 9056147 JMRSBHAOJFBEFL-UHFFFAOYSA-N 497.602 3.520 0 40 JHAB CCc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)CNC(=O)CNC(=O)c1ccc(C)cc1 9435781 RXSIHKNANYVEQJ-UHFFFAOYSA-N 481.556 3.652 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1=O 9449689 HAEVPIWUVYLLLR-UQBPGWFLSA-N 462.575 3.903 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(c1ccccc1)C(C)C 9509585 HUKLIPVYSYFAIB-HXUWFJFHSA-N 499.054 3.725 0 40 JHAB O=C(COC(=O)c1cc(Br)c(Br)s1)Nc1ccc2c(c1)OCCO2 9613371 MKXBPKIZEHGHES-UHFFFAOYSA-N 477.130 3.840 0 40 JHAB COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9669445 XUGLOSRWONQTRI-HXUWFJFHSA-N 497.642 3.818 0 40 JHAB CC[C@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1)c1ccccc1 9849915 AIWCPSPETWSZAW-FQEVSTJZSA-N 461.957 3.706 0 40 JHAB CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OCC 9955503 KWHPEDBEYHDNDA-UHFFFAOYSA-N 495.041 3.897 0 40 JHAB COc1cc(/C=c2\sc3nnc(-c4ccc(C(C)(C)C)cc4)n3c2=O)cc(OC)c1OC 10130951 NYCARTRRNBECKO-UYRXBGFRSA-N 451.548 3.689 0 40 JHAB COc1ccc(CCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 10543182 QKQKTSGWGFFCHO-UHFFFAOYSA-N 460.596 3.631 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)n1Cc1ccc(F)cc1 10695739 IVQPDJKRFCBCRX-QMTYFTJSSA-N 483.540 3.519 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 12680452 YAPPXTFMOVZPHA-UHFFFAOYSA-N 481.368 3.647 0 40 JHAB Cc1nc(-c2cccc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)cs1 12813571 TXINOGPRIZDLIH-CQSZACIVSA-N 473.576 3.585 0 40 JHAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 12857635 AKAMERVALFNQCU-CQSZACIVSA-N 479.455 3.658 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 13040218 LAYDNCHJHFSXSK-GBXCKJPGSA-N 461.672 3.736 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c1 13117243 UQHUJULYQPCCAX-GOSISDBHSA-N 493.585 3.546 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)C1 13142009 LBTYYISJNVQNIE-CALCHBBNSA-N 491.009 3.753 0 40 JHAB Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12 13629746 JAIPOOIJOSOOHN-UHFFFAOYSA-N 464.529 3.973 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(C)c1 13669095 MQQGMRPFFPIERX-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(Cl)cc1 15019623 DBGPWDGEBGTDBN-UHFFFAOYSA-N 494.042 3.957 0 40 JHAB COCc1cc(C)nc2sc3c(c12)N[C@H](c1c(C(=O)O)[nH]c2cc(OC)ccc12)NC3=O 15024576 UNQAAMWORVTMOC-IBGZPJMESA-N 452.492 3.793 0 40 JHAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=S)N2C[C@@H]2CCCO2)cc1 15932246 XELZJSZRTIHEDS-GOTSBHOMSA-N 480.634 3.825 0 40 JHAB COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC 15953719 SGGYYSCWAPCMGF-IDNYDCHQSA-N 468.594 3.697 0 40 JHAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3cccc(F)c3)c12 16993120 WTZWKFAYDFTBSR-MRXNPFEDSA-N 454.483 3.751 0 40 JHAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053486 BWZSDWOAGAKXNR-UHFFFAOYSA-N 487.495 3.789 0 40 JHAB COc1ccc(N[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1S(=O)(=O)N(C)C 18942404 LMQJBNFFIMLKJO-XMMPIXPASA-N 481.574 3.940 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(c3ccccc3)N3CCCN23)cc1 19171226 GVXIQEFHAAJYCE-CERRFVOPSA-N 469.541 3.766 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1 19499661 XNUJYPFIDNRFBH-HSZRJFAPSA-N 450.587 3.747 0 40 JHAB O=C1OC(c2ccc(Cl)cc2)=N/C1=C\NCCCCN/C=C1\N=C(c2ccc(Cl)cc2)OC1=O 20032826 SQLQEEYBAOFVBY-AXPXABNXSA-N 499.354 3.943 0 40 JHAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 20461179 RAYUAIPFNOJPTC-XMMPIXPASA-N 452.576 3.839 0 40 JHAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@H]2[C@@H]1C 20467138 AZAJJLHJSDHAKT-IQTMGXLUSA-N 480.596 3.562 0 40 JHAB biogenic,in-vitro Cc1nccn1-c1ccccc1CNC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 20492589 CRGKKQXBBCPBLR-UHFFFAOYSA-N 460.559 3.939 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1Cl 20737252 NRTCVGRJOWADGB-RDJZCZTQSA-N 457.383 3.668 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1S(N)(=O)=O 21338943 XVWUJMKEAFKEFT-UHFFFAOYSA-N 482.436 3.717 0 40 JHAB Cc1ccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)C[C@H]2C)cc1 21730802 YSONOYZEGBOQHV-QGZVFWFLSA-N 450.608 3.842 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCc2ccc(F)cc2)cc1 22233855 FEKQQFFUAJBIQR-UHFFFAOYSA-N 460.502 3.626 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCCc3ccccc32)cc1 22520775 ZPOJGEHSVUGNIR-UHFFFAOYSA-N 491.613 3.913 0 40 JHAB CCNc1nn(CC(=O)NCc2ccc(Cl)cc2)c(N)c1-c1nc(-c2ccccc2C)no1 23125426 LPZBGUFZJIZXCM-UHFFFAOYSA-N 465.945 3.892 0 40 JHAB O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 23139602 YXUAGQAGCSJGFK-UHFFFAOYSA-N 474.945 3.756 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1 23641260 RNBDLPKPBIIIGF-UHFFFAOYSA-N 456.546 3.871 0 40 JHAB COc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1F 23737890 DAGYQHMYMVAIHK-QFIPXVFZSA-N 481.593 3.581 0 40 JHAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1 24818843 KGJPWYJENQZWSJ-IBGZPJMESA-N 498.587 3.692 0 40 JHAB COc1cc(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)c(C(=O)N(C)C)cc1OC 25220235 XBGXATIFSBVNOX-UHFFFAOYSA-N 457.508 3.873 0 40 JHAB O=C(Cn1c(=O)cnc2ccccc21)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 26402682 UXFKBIPQVQLPTG-UHFFFAOYSA-N 452.558 3.976 0 40 JHAB c1ccc(CCn2nnnc2[C@@H](c2cccnc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 26438768 UHZJZORNVAHDIO-XMMPIXPASA-N 482.617 3.832 0 40 JHAB CCOc1ccc(N[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 28853422 ZKSAISCPLNUMNL-KRWDZBQOSA-N 471.579 3.579 0 40 JHAB Cc1ccc(-c2noc([C@@H](C)N3CCN(Cn4c(=O)oc5cc(Cl)ccc54)CC3)n2)cc1 31784311 VFEVYGSCTSIAAU-MRXNPFEDSA-N 453.930 3.943 0 40 JHAB O=C(c1cc(Cl)c[nH]1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 32768265 LXTQPKZSNRBHLL-UHFFFAOYSA-N 489.825 3.852 0 40 JHAB COc1ccc(CN2CCN(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1F 32889796 ZENLYELQRAPLGV-DEOSSOPVSA-N 457.546 3.830 0 40 JHAB CCc1ccc2c(c1)cc(S(=O)(=O)c1ccccc1)c(=O)n2CC(=O)NCc1ccc(F)cc1 33296678 DJZKRBNSMXOEDX-UHFFFAOYSA-N 478.545 3.852 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21 35851967 NZUUMSPNDGSIAF-PRHHBONVSA-N 456.329 3.733 0 40 JHAB CC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccccc1Cl 36389697 UJELLOURHIUTSN-ZHRRBRCNSA-N 478.014 3.967 0 40 JHAB CCc1cccc(CC)c1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O 38489339 WZCRPQITMIIURH-UHFFFAOYSA-N 493.589 3.713 0 40 JHAB CCN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 39986001 RRLIIRKJSAXOGN-DHZHZOJOSA-N 477.630 3.708 0 40 JHAB CCn1c(=O)c2ccccc2n(CC(=O)NC2(c3ccc(Br)cc3)CCCC2)c1=O 40146243 VLYPTRAUPDMWAU-UHFFFAOYSA-N 470.367 3.531 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)c1ccccc1 44840061 SRIJXRHEMIKYOO-UHFFFAOYSA-N 460.559 3.769 0 40 JHAB CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)n1 57316651 KLRJNIBMDLHXLA-CSKARUKUSA-N 461.345 3.632 0 40 JHAB CCOC(=O)[C@H](CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 68605226 MGFHRTMDMUXFAS-LPHOPBHVSA-N 482.599 3.531 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 107752000 KQRKPHLOJGECRL-UHFFFAOYSA-N 454.548 3.924 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1 169125711 HMAPMFMCWAQTRG-HXUWFJFHSA-N 475.520 3.821 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222578415 NUYGOXLDINSOJP-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223005512 HAXYKBPFYYNDGP-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cccc(N2CCCC2=O)c1 223121140 WNPBLQBBIUZAPE-UHFFFAOYSA-N 485.606 3.568 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cccc(OC)c1)S(C)(=O)=O 223632942 JGSYTLOFJRGYDL-QHCPKHFHSA-N 456.564 3.588 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 223649343 UYUYZEMXKNREGR-NRFANRHFSA-N 465.015 3.986 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223675467 QHPMNDYRQQHKAT-YADHBBJMSA-N 465.531 3.664 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1cccc(N2CCCC2=O)c1)S(C)(=O)=O 224909308 NBROEIKZIIIWAS-UHFFFAOYSA-N 463.987 3.960 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1c(Cl)cccc1Cl 224928342 SPBDXWHEWLQDFO-UHFFFAOYSA-N 459.395 3.873 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 225171017 ATIRDEINWGIEDU-GFCCVEGCSA-N 469.535 3.715 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1)Nc1ccccc1 225497223 CEIUXKHQQBVUGS-RPWUZVMVSA-N 454.559 3.879 0 40 JHAB O=C(NCCSCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225531226 RYOGQXFCLIFNOP-INIZCTEOSA-N 471.019 3.929 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)CC2)cc1 225581975 FBFRFOLUKXTOTR-UHFFFAOYSA-N 494.032 3.533 0 40 JHAB CC(C)(C)CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 226083919 MMVZYICXMUYSBE-UHFFFAOYSA-N 455.374 3.791 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 257287770 PRKNQUJDALMGKH-SANMLTNESA-N 467.541 3.680 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@H]3CCCN3C(=O)c3ccccc3Cn3cccn3)ccnc12 257305856 SRWHFRABRLXZCI-HSZRJFAPSA-N 483.576 3.624 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260828948 GHWGKCOQACWUCE-KDOFPFPSSA-N 482.986 3.542 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1 260852713 YVGLNULGAPNZPJ-ZPZUNKDASA-N 491.617 3.824 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1I 408542892 BBUAGDSWZJSZOC-UHFFFAOYSA-N 463.362 3.512 0 40 JHAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 408595027 FSKADUPTPRYZKJ-OAHLLOKOSA-N 471.558 3.976 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)Nc1ccc(Br)c(Cl)c1 408644073 CUVNQYKHFMEECQ-LBPRGKRZSA-N 451.704 3.637 0 40 JHAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408650838 CCCQGZDYVWPLCH-LJQANCHMSA-N 460.486 3.551 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408654877 BWCXTGXMLBTAED-UHFFFAOYSA-N 498.532 3.577 0 40 JHAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655695 IDJMEXCJPRJNQX-XDQNADNFSA-N 467.349 3.531 0 40 JHAB C[C@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704393 MUEWEEUEMFTYOS-LLVKDONJSA-N 489.775 3.667 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@H]1c1ccccc1 408810962 KSFHFCCQBUFWOT-PZHBDVNGSA-N 482.989 3.850 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1 409410848 RDWCPSHJCVFUAP-GOSISDBHSA-N 487.603 3.589 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccccn2)CCO1 585287567 YYSHTCTYALTOMJ-HHHXNRCGSA-N 477.536 3.560 0 40 JHAB CN1CCOCCCCC2(CCN(C(=O)c3cccnc3)CC2)COc2ccccc2C1=O 643579929 MVGOXHIGEDJXBM-UHFFFAOYSA-N 451.567 3.656 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)cc1 1346515 FHSZSYRGIGYWRG-UHFFFAOYSA-N 453.911 3.986 0 40 JHAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccncc1 1376218 WAXLMDTZKXADQJ-AREMUKBSSA-N 480.528 3.819 0 40 JHAB COc1ccc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nnc2-c2cc(Cl)ccc2OC)cc1Cl 2619966 IQARYTIBJJGHRL-JTQLQIEISA-N 496.376 3.934 0 40 JHAB CCCN(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 3442352 CKCPXWVESUAOHD-UHFFFAOYSA-N 452.779 3.892 0 40 JHAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2cc(Cl)ccc2c1=O 3494088 WBNUSRSVUOAPIR-CQSZACIVSA-N 460.987 3.882 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccc(OC(F)F)cc1 8690506 IKWZZJKVIQEYLR-UHFFFAOYSA-N 494.450 3.922 0 40 JHAB aggregator CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1 8856758 XJJJYVNBUCTGSQ-UHFFFAOYSA-N 491.385 3.521 0 40 JHAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c3cc12 8877239 WQUZMVPVPFKNTM-MSOLQXFVSA-N 458.514 3.815 0 40 JHAB biogenic CC1(C)CCc2c(cc(OCC(=O)NCCCCCC(=O)O)c3c4c(c(=O)oc23)CCCC4)O1 8877837 HFFGGVYPAJZOBD-UHFFFAOYSA-N 471.550 3.915 0 40 JHAB biogenic Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1C 9087606 RGKCQBOBEGJFKR-SFHVURJKSA-N 457.578 3.934 0 40 JHAB CN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9130285 RVKJNWMOQCMNEH-UHFFFAOYSA-N 456.495 3.670 0 40 JHAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1 9166513 XPZGWQABCDEBKQ-MRXNPFEDSA-N 497.602 3.662 0 40 JHAB COc1ccc(-c2cc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c3ccccc3n2)cc1OC 9170360 TUXSDCHOECPKJT-UHFFFAOYSA-N 474.517 3.819 0 40 JHAB CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)cc21 9170775 GDQGDAJXLIGSDU-UHFFFAOYSA-N 459.568 3.853 0 40 JHAB Cc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3ccccc3)c3nc4ccccc4nc23)cc1 9209902 HUWJMYBUISTOSI-UHFFFAOYSA-N 485.569 3.738 0 40 JHAB CC(C)(C)OC(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9432081 WSXKDFNUTDBICR-FUMNGEBKSA-N 496.361 3.669 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 9446524 FWRPBPLRTMIEGN-VQIMIIECSA-N 464.609 3.530 0 40 JHAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9491384 LUAIBZFATOFNRL-UHFFFAOYSA-N 494.602 3.527 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(OCc4ccccc4)cc3)C2=O)cc1 9631284 SSDGSZQHOFNXCN-SANMLTNESA-N 459.502 3.680 0 40 JHAB COc1ccc(CCN(C)C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1OC 9670002 QAKNSWSSWKZENA-UHFFFAOYSA-N 463.559 3.843 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9783728 GZIPNDKBDZPPJR-UHFFFAOYSA-N 460.534 3.920 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3[nH]c(C)c(C)c3c2)sc(C(=O)N(C)C)c1C 10022068 ZIDAWABUQOXWTA-UHFFFAOYSA-N 485.562 3.829 0 40 JHAB CCOc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 10286213 LGDBGJDQDFFHTL-UHFFFAOYSA-N 484.574 3.961 0 40 JHAB C[C@H]1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccccc1 10326130 OFOLBWMEXLMBDN-FQEVSTJZSA-N 461.587 3.789 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10330876 ONOMCTJEDZTZAG-LBPRGKRZSA-N 459.351 3.882 0 40 JHAB CCCCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 10335505 LPGGDHSVXBNEBL-VWLOTQADSA-N 480.590 3.876 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4c(F)cccc4F)nc32)c1 11695383 CVMGCYXGXUDNJM-UHFFFAOYSA-N 461.432 3.854 0 40 JHAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H]4C=CS(=O)(=O)C4)c(C)c3cc2c1-c1ccccc1 12323152 YLQGJMYUFUFUQC-KRWDZBQOSA-N 463.511 3.792 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(=O)NC12CC3CC(CC(C3)C1)C2 12541128 LVAJWOHAQPMNFI-PYMPDBRZSA-N 496.629 3.795 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCC2(N3CCCCC3)CCCCC2)C1=O 12569228 MRJQWPUZKSJPAL-MHZLTWQESA-N 476.621 3.912 0 40 JHAB C[C@@H](Sc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12605536 TVCLJQMJZPLVGE-GFCCVEGCSA-N 483.497 3.811 0 40 JHAB CC(=O)N[C@@H](C)c1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 12620104 HBFLXWYRKAFUOU-VKGTZQKMSA-N 469.541 3.756 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)C1=O 12691147 QSWDQVZGEZHYAD-MHZLTWQESA-N 486.576 3.553 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N(C)CC(=O)Nc1cccc(F)c1 12767063 VPXZKFTWBVHNLZ-UHFFFAOYSA-N 473.501 3.785 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccccc1)Cc1ccccc1 12780670 TVOJCPDSSGQKMM-UHFFFAOYSA-N 450.560 3.550 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12785547 HYHAAHCZPVBMQZ-UHFFFAOYSA-N 498.523 3.536 0 40 JHAB CCCCn1c(N)c(N(CC)C(=O)c2sc(-c3ccco3)nc2-c2ccccc2)c(=O)[nH]c1=O 12789370 JCKZZDFLANVYKU-UHFFFAOYSA-N 479.562 3.969 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12905900 GLGLGTVMYSJNKI-OAHLLOKOSA-N 466.485 3.823 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCn1cnc2c(C)cccc2c1=O 12924951 XMXLQLYWSGMOLI-UHFFFAOYSA-N 461.349 3.889 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nnc(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)n2Cc2ccco2)C1 12941620 KBJCXXAELNGHJU-XHSDSOJGSA-N 462.620 3.507 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(C)c1 13002163 VNDXEDMKZCYWPH-UHFFFAOYSA-N 478.014 3.760 0 40 JHAB CN(C(=O)CSc1cccc2cccc(Cl)c12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13027099 QOCQZSQPXNIPNC-UHFFFAOYSA-N 480.977 3.729 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 13581080 GTRZHAHWRLNJLZ-UHFFFAOYSA-N 490.940 3.978 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)N1CCCC1)CC2 13623911 YPHRFPNFAIAVFD-HJPURHCSSA-N 455.530 3.511 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(F)cc1)S(C)(=O)=O 13686445 GJNOSONRVAHSKQ-NRFANRHFSA-N 473.526 3.532 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)s1 14237160 ZPCCCPQJLPVONM-UHFFFAOYSA-N 472.979 3.832 0 40 JHAB O=C(/C=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14344882 PWQROMIPYKWQIK-CMDGGOBGSA-N 490.450 3.853 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 14411557 MONYXWHIAMMZOI-UHFFFAOYSA-N 458.367 3.538 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(C(C)C)nc4ccccc34)CC2)c1 15822520 ODHRKUBFPDZLQQ-UHFFFAOYSA-N 483.590 3.522 0 40 JHAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 15989977 BWYQYIZSZDPTBN-QYUDBREXSA-N 456.329 3.733 0 40 JHAB CCNc1nc(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2ccccc12 16397550 ZPEGGWBOKDHCJO-UHFFFAOYSA-N 456.593 3.749 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(C)=O)cc2)cc1Br 16692137 PMYKDMSBTXANGJ-UHFFFAOYSA-N 495.424 3.808 0 40 JHAB Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19314780 FZULMTHOWFFWCX-UHFFFAOYSA-N 461.513 3.724 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499575 WDESZQVJTANUIV-XMMPIXPASA-N 471.609 3.880 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 19856811 ZGLBPFVGGOWPJI-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 19972851 TWHPEFNKLGMXAR-VWLOTQADSA-N 484.560 3.854 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1OC 20005804 RAMPUDMPPLHUQA-BJKOFHAPSA-N 494.613 3.787 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)cc1 22444540 CHNXCOUDQCKSLX-UHFFFAOYSA-N 471.623 3.561 0 40 JHAB Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCN(Cc4ccccn4)CC3)c2=S)cc1 22924742 UPGWOCKDCRXQMZ-UHFFFAOYSA-N 457.607 3.944 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccccc4Br)CC3)n2)cc1 22989175 RCYUBJMVNBFSSW-DHZHZOJOSA-N 483.366 3.865 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cccc(SC)c4)c3=O)n2)cc1OC 23125895 KMJUVBGUMPVGKB-UHFFFAOYSA-N 478.530 3.943 0 40 JHAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23160119 OUJDGCNRZZCCPM-UHFFFAOYSA-N 490.507 3.864 0 40 JHAB CCOC(=O)c1csc(-n2nc(C(=O)N3CCN(c4ccccn4)CC3)cc2-c2ccccc2)n1 25186295 NLBKDIMFSMPHPR-UHFFFAOYSA-N 488.573 3.530 0 40 JHAB CCCc1ccc([C@H](NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)c2cccs2)cc1 25536175 QBDJYBAACLHUNU-QHCPKHFHSA-N 461.595 3.656 0 40 JHAB C[C@@H](c1nnc(S[C@H](C)C(=O)NC(=O)Nc2ccccc2)n1-c1ccc(F)cc1)N(C)C 29145142 OBKZUCCGFALJPW-LSDHHAIUSA-N 456.547 3.858 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640379 AVKLLFRNDOCCLD-UYAOXDASSA-N 478.039 3.979 0 40 JHAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1)c1cccs1 32759435 UKYONIGBCZYQDA-UHFFFAOYSA-N 462.618 3.547 0 40 JHAB C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C 32759482 RETSTNAJDXODDX-MRXNPFEDSA-N 462.531 3.852 0 40 JHAB CCn1cc(-c2nc(-c3ccc(OC)cc3)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255986 DBPROVIHLLBHFB-UHFFFAOYSA-N 450.470 3.723 0 40 JHAB COc1cc(Nc2nc(SCC(=O)NC[C@H]3CCCO3)nc3ccccc23)cc(OC)c1 34138655 VTMUJYZNQDKDLG-MRXNPFEDSA-N 454.552 3.778 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)Nc1cccc2ccccc12 38489232 RQQJNKJFMVKEIT-UHFFFAOYSA-N 487.541 3.742 0 40 JHAB COC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 40146321 SKWIBYUJQMJEJN-UHFFFAOYSA-N 464.609 3.808 0 40 JHAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)c1 57328349 GPLMCPWGMPIQPO-INIZCTEOSA-N 471.579 3.614 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)C1 67217625 LVUXNAGHJWLSGO-ZDUSSCGKSA-N 493.557 3.619 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCCc1ccc(Cl)cc1 67218687 NLUCBMRDTNOQRZ-UHFFFAOYSA-N 474.007 3.541 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C3=C2C(=O)OC3)cc1 71326834 XNFQXIXDZQCLPK-FQEVSTJZSA-N 457.939 3.886 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccco2)C1 72314384 LTOVHNHCXXVNQQ-FQEVSTJZSA-N 459.549 3.581 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NCc2ccco2)ccc1Br 89797827 STZYUXFFZNPUCI-UHFFFAOYSA-N 479.308 3.502 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2C)cc1 100821053 IJVHAYDLUQHFAL-HNHDZATFSA-N 473.620 3.943 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(F)cc1)N1N=Cc3ccccc3[C@@H]21 101342598 DBSWNUFAAFQILV-KIHHCIJBSA-N 469.472 3.596 0 40 JHAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3CC[C@H](c4ccccc4)C3)c2=O)CC1 101371324 FNNYHJIZLAXPCW-QFIPXVFZSA-N 475.589 3.666 0 40 JHAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 106377660 FRYLYXZAIXAWOQ-LLVKDONJSA-N 465.913 3.969 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222381887 ZSZYCZZOAYOULU-LJQANCHMSA-N 479.602 3.600 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222427135 FNRDZWIPUDVMJN-DEOSSOPVSA-N 487.666 3.710 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1Cl 223206454 NRFCTBZPMTYBOV-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB CC[C@@H](Oc1cccc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399349 UPXRVMBODOXCJK-HSZRJFAPSA-N 460.596 3.522 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 224593167 RXSQBONBXQRKPA-RUZDIDTESA-N 484.593 3.957 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(Cl)cc1Cl 224605868 NJEVSBUZGOAMBY-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3C)S(C)(=O)=O)cc2)c1 224644052 LPJJVQVCHWGYLR-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB Cc1cc(N(CCCC(=O)NCCOc2ccccc2C)S(C)(=O)=O)ccc1Br 224787858 FXPFGBDBCMIZNZ-UHFFFAOYSA-N 483.428 3.807 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225045761 GAIQMDVXJYREEN-FGZHOGPDSA-N 487.666 3.728 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225045797 GAIQMDVXJYREEN-FCHUYYIVSA-N 487.666 3.728 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225203611 JRQVNIIBFGRKKQ-NRFANRHFSA-N 494.057 3.748 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccccc2Cl)n1 225937090 NKADVKJKKJEKIG-INIZCTEOSA-N 461.035 3.832 0 40 JHAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1 257205788 BANUJMFUGVLDBZ-VWLOTQADSA-N 478.984 3.582 0 40 JHAB CC(C)CN1C(=O)C2(CCN(C(=O)CNC(=O)c3ccccc3)CC2)C[C@H]1Cc1ccccc1 257246137 ISQDNBAGBHKAMP-XMMPIXPASA-N 461.606 3.525 0 40 JHAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)C1 257252142 JTSADPSPOKCPMN-FGZHOGPDSA-N 471.605 3.921 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cn(C)nc3C)C2)ccc1Cl 257302689 SDWOUSDPCKFOAN-VWLOTQADSA-N 475.033 3.600 0 40 JHAB COc1ccc([C@H]2CN(C(=O)c3cccc(Nc4cc(C)nc(C)n4)c3)CCN2C(C)=O)cc1 257343165 ZRSXXOXHLQJBMB-XMMPIXPASA-N 459.550 3.891 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260777210 YVRBMZPIUDFHEG-OAQYLSRUSA-N 495.645 3.856 0 40 JHAB O=C(Nc1ccc2[nH]cc([C@@H](C(=O)O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1)c1ccccc1 263585247 GRHGSMGHAGADNA-AZZGJVAJSA-N 482.540 3.827 0 40 JHAB biogenic CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 408542235 KALVEMYNIOSFLE-BUESGFEBSA-N 468.487 3.969 0 40 JHAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1cccc(I)c1 408576231 WFSIJOAMJSFWFE-UHFFFAOYSA-N 454.318 3.731 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1C 408608305 PADBIEZTDPAGMT-IBGZPJMESA-N 452.576 3.966 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1=O 408647341 WXMCQYPTGUYGDA-HHCIFRGWSA-N 496.563 3.759 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c(C)c2)CC1=O 408662125 MPVVFDCOWXZEDQ-RQARKVJTSA-N 496.563 3.819 0 40 JHAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(F)cc2)cc1 409062501 VUIWTWGVSWUPFC-GWLUTCJNSA-O 452.893 3.504 0 40 JHAB Cc1ccc(CN(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409388625 MVSSKHHEBQJGGN-UHFFFAOYSA-N 453.004 3.771 0 40 JHAB CN(C)CCOc1cccc(NC(=O)NCc2cccc(NC(=O)NCc3ccncc3)c2)c1 588941355 QJTGSZAWJGNCAS-UHFFFAOYSA-N 462.554 3.665 0 40 JHAB O=C1N(Cc2ccccc2)CCOc2ccccc2CCCC[C@]12CN(Cc1cc[nH]n1)CCO2 643558551 FLRYXQSJMYIWRU-NDEPHWFRSA-N 474.605 3.815 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c1 633798 UGFAUAQNNIGGMD-UHFFFAOYSA-N 460.943 3.955 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1F 640103 JTTREYAHCHVJMF-UHFFFAOYSA-N 478.448 3.709 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 903461 MWHJHDZTGCTDEJ-HXUWFJFHSA-N 487.029 3.921 0 40 JHAB COC(=O)c1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1 931222 AVNXFOSYUCMUMJ-AREMUKBSSA-N 494.551 3.963 0 40 JHAB O=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1cc(Br)c(Br)o1 1320412 XDMLLRQJWJDLFV-CQSZACIVSA-N 493.933 3.980 0 40 JHAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)N(NC(=O)c2ccc(Cl)cc2)C1=S 2238224 BWFOVMGBEOUERT-QGZVFWFLSA-N 479.389 3.793 0 40 JHAB O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccc2c(c1)OCO2 2461700 UUJIONYVMLDFBO-UHFFFAOYSA-N 466.490 3.970 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1C 3256431 ITUPFIQOUGXLDF-HSZRJFAPSA-N 496.560 3.740 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N 3545783 XLCULAVKCKFQPV-UHFFFAOYSA-N 485.520 3.794 0 40 JHAB COc1cc2cc(CN(CCCO)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC 6195347 WTKYOYGLMVRGGR-UHFFFAOYSA-N 455.580 3.744 0 40 JHAB C[C@@H](NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 6283196 QAPZCFGNQQPJSC-QGZVFWFLSA-N 466.607 3.646 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1 8995049 NPPURPGLRDEESL-DEOSSOPVSA-N 498.580 3.534 0 40 JHAB O=S(=O)(NCCc1nnc2ccc(SCc3ccc(Cl)cc3)nn12)c1ccccc1 9116685 QLAMKLRXDTWOJI-UHFFFAOYSA-N 459.984 3.591 0 40 JHAB CCOc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)cs2)cc1 9216738 VZCULSWJUIICBW-HSZRJFAPSA-N 451.504 3.905 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)Nc2nccs2)cc1 9306098 XYLIEIGGHYJXNS-OYHNWAKOSA-N 496.589 3.853 0 40 JHAB biogenic O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(C(=O)N2CCOCC2)CC1 9386887 LMMDHZPQUASCBA-UHFFFAOYSA-N 464.953 3.765 0 40 JHAB Cc1csc(NC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)n1 9477171 KIVDCZJTVVEWNM-INIZCTEOSA-N 457.581 3.516 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9499293 BFFCDRVOWSTSAF-HMMYKYKNSA-N 495.645 3.642 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1C 9532982 WQLFORWAPSWZFG-OLILMLBXSA-N 499.567 3.747 0 40 JHAB Cc1ccc(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)cc1 9580297 UYTDWPNONGDISQ-UHFFFAOYSA-N 464.525 3.648 0 40 JHAB Cc1nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c2cc(-c3ccccc3)sc2n1 9647010 GWRKJJCZTLGIBF-QGZVFWFLSA-N 473.645 3.937 0 40 JHAB COc1ccc(N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9647879 GCLNEFAEJWCCNB-UHFFFAOYSA-N 455.488 3.591 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1cccc(Cl)c1 9664534 LGNIVVCAWSEKBO-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccccc2OC)c(OC)cc1Cl 9934412 RVUAEVPNRBXWEU-HXUWFJFHSA-N 455.902 3.885 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10364683 SAOUJEULDOBFTQ-UHFFFAOYSA-N 456.495 3.831 0 40 JHAB Cc1cccc(Nc2nnc(SCC(=O)N(CCC(N)=O)Cc3ccccc3)s2)c1C 10557617 MZCNIHJPXNDYTK-UHFFFAOYSA-N 455.609 3.895 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2)cc1 11422701 NXIWGTLJDCEHTA-UHFFFAOYSA-N 459.612 3.925 0 40 JHAB O=C(CSc1nnnn1Cc1ccco1)N1N=C(c2cccs2)C[C@H]1c1cccs1 11742268 ZKMWXJDHIWIBNP-HNNXBMFYSA-N 456.578 3.907 0 40 JHAB CCOC(=O)N1CCC(NC(=O)Cc2csc(-c3ccc(OC(F)(F)F)cc3)n2)CC1 11865891 XYWQTVDCDVTVJK-UHFFFAOYSA-N 457.474 3.988 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(Cn2nc(C)c3ccccc3c2=O)CC1 12909654 PLANSBJGFQHCII-UHFFFAOYSA-N 482.650 3.583 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12944353 GHLKRYOGJIXKFN-SFHVURJKSA-N 450.626 3.640 0 40 JHAB C[C@@H]1CCc2ccccc2N1CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 13040596 BRUNSLYEGSRDLV-QAIWHXNASA-N 453.539 3.820 0 40 JHAB CCn1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)c2ccc(C)nc21 13139836 DUXJNTWWGSAKOW-UHFFFAOYSA-N 468.579 3.542 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC 13507143 XNZZUOKADQDJTN-DEOSSOPVSA-N 469.582 3.837 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)CNC(=O)c1ccc(OC)c(OC)c1)c1ccccc1 13522212 KRZHIBSAKYDNMT-VWLOTQADSA-N 492.528 3.756 0 40 JHAB COCc1nn2c3c(nnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](c1ccccc1O)C3 13639476 MGNHYNISBXTIPQ-HNNXBMFYSA-N 460.490 3.573 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCC(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 13685970 KQQZMCTZLXCIGF-FQEVSTJZSA-N 466.003 3.909 0 40 JHAB O=C(CCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)s1 14230652 ROHLLXAEYZFYMH-XNTDXEJSSA-N 452.985 3.509 0 40 JHAB O=C([C@H]1CN(C(=O)c2cccc(OCc3ccccc3)c2)c2ccccc2O1)N1CCOCC1 14239153 KJERMRWMMUSALY-RUZDIDTESA-N 458.514 3.532 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 14505500 DVXXPDSPWMICOF-UHFFFAOYSA-N 488.613 3.620 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C 15019021 CYNNWHNMOPMISF-INIZCTEOSA-N 451.552 3.649 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 15023343 QRMLGTGMIJJYLT-HNNXBMFYSA-N 489.947 3.833 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c(OC)c1 16293485 FXWQGNGEEJMANO-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC 16959908 MVKPYKWWLDDCCQ-UHFFFAOYSA-N 485.462 3.885 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)CC2=O)cc1 18244653 ZCCFFTOJSXUOFS-PTRHGPIFSA-N 460.530 3.879 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1C 19909071 MZQPDDUGJUDPAO-RUZDIDTESA-N 480.630 3.717 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C 20021662 VWANYJWMVQXQGB-GOSISDBHSA-N 460.596 3.871 0 40 JHAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 20150673 BHJWDUQWWDQANZ-KCOOYEKVSA-N 472.994 3.763 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22227974 TZTBDBFPBSRGRE-UHFFFAOYSA-N 480.652 3.514 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2ccc(OC)c(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697334 LEHVKWHJPHITSX-SANMLTNESA-N 481.568 3.950 0 40 JHAB C[C@H]1CCc2c(sc3nc([C@H](C)N4CCN(Cc5ccc6c(c5)OCO6)CC4)[nH]c(=O)c23)C1 22810630 OJEMUJSMDRTTLC-HOTGVXAUSA-N 466.607 3.717 0 40 JHAB COc1cc([C@@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 22928676 XFMGDMHBUIKGSE-VWLOTQADSA-N 492.624 3.721 0 40 JHAB CCNc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2ccccc2C)no1 23125423 MSJOHEINGJELLN-UHFFFAOYSA-N 465.945 3.892 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)ccc2C)c1 23408442 JSWZEMGBRWCSIB-JOCHJYFZSA-N 499.658 3.969 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)s3)CC2)cc1 23643909 CYBLXAALFQFKMB-UHFFFAOYSA-N 485.027 3.638 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2ccccc2OC(F)F)nc2ccccc21 25422364 LKIRRLHYAHOUPH-UHFFFAOYSA-N 473.476 3.913 0 40 JHAB C[C@@H]1Oc2ccc(NC(=O)C[C@@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)cc2NC1=O 29770937 PNYHNFJOTPAWQF-FVMDXXJSSA-N 451.426 3.866 0 40 JHAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NC[C@H](O)CN(C)C)c2c1C 31576334 SLFYKMHVSDYSPD-HNNXBMFYSA-N 460.625 3.803 0 40 JHAB CSc1ccccc1NC(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 32747278 RGDTVZLJCZWPBS-INIZCTEOSA-N 498.674 3.776 0 40 JHAB CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)COc3ccccc3Cl)n2)cc1 32915528 TYIBFDKIHYWEEL-UHFFFAOYSA-N 451.957 3.731 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)C(C)C)cc1 33374752 HQWDLZBMARRHEG-OAQYLSRUSA-N 483.594 3.690 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([C@@H](C)O)c3ccccc32)c1 33928055 FOQLRPRGMFJKOB-HRUAKUHJSA-N 455.510 3.635 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1C 35509678 IUCYLSLQZZDJDU-UHFFFAOYSA-N 474.590 3.785 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccccc1C 38755684 POBQAXIKBBMTFR-VWLOTQADSA-N 464.587 3.844 0 40 JHAB CN(c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)S(=O)(=O)c1cccs1 38771723 WYDDEQVVXSNJOO-UHFFFAOYSA-N 452.561 3.689 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(OC)c1OC 39588669 KSFYIIYBIYTUTO-QPJJXVBHSA-N 468.275 3.809 0 40 JHAB COc1ccc(CCn2ccc3nc4nc(C)nn4c(-c4ccccc4OC)c3c2=O)cc1OC 40398447 VZTRAOZHFCXZQZ-UHFFFAOYSA-N 471.517 3.683 0 40 JHAB C[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 44874397 XVYQFNKYFYARQA-SFHVURJKSA-N 464.031 3.797 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478480 CYVMTTQCXZHPPI-RUZDIDTESA-N 462.594 3.551 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccccc1 59246142 OMUSDLCGRZTYED-WUOJVWERSA-N 499.592 3.595 0 40 JHAB Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)c(Br)c1 67219727 RNXCOTNJSROCSQ-UHFFFAOYSA-N 480.413 3.725 0 40 JHAB CCN(C(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O)c1cccc(C)c1 71326805 XWFWIOUDTITPSB-JOCHJYFZSA-N 451.548 3.647 0 40 JHAB COc1ccc([C@H](CNC(=O)CCc2nc3ncc(Br)cc3[nH]2)N2CCCC2)cc1 79487744 KUVZLXLCLGPLBY-IBGZPJMESA-N 472.387 3.615 0 40 JHAB COC1(OC)[C@]2(Cl)C[C@@H](C(=O)n3c(=O)oc4ccccc43)[C@]1(Cl)C(Cl)=C2Cl 100708814 MTSGMNVZCQREMW-FOJFLGBKSA-N 453.105 3.902 0 40 JHAB O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 100820006 GAKFJYZTZHWCBV-NHCUHLMSSA-N 483.634 3.955 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]3C2=O)cc1 101416922 CRFLPKDXODINNQ-BJKOFHAPSA-N 485.500 3.810 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 103327395 FDEAXYWTLKUVQB-OALUTQOASA-N 476.620 3.674 0 40 JHAB CC1=C[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3)N2c2ccc(C)cc21 103460325 XKOMBGNMIFIQPY-WLXSAPIGSA-N 456.542 3.632 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223253101 HZUXPCAIEOOWTF-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 223328903 OGLQFCYKBKXIDY-PMOQBDJRSA-N 462.575 3.810 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 224021593 YJAGQASVFULFAS-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224217741 OBNYVIMWSVCOCI-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 224701512 XYVVQVSJGOYODL-LAUBAEHRSA-N 478.611 3.915 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)C2)cc1 225528688 MDRQUOXQXSFEGP-QGZVFWFLSA-N 488.997 3.758 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225547780 UVBOJBDDVBOPEA-KRWDZBQOSA-N 464.971 3.865 0 40 JHAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245229683 CYEDKSCPCAGLAV-UXGLMHHASA-N 478.545 3.882 0 40 JHAB O=C(c1ccccc1CN1CCCC1)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 257222594 DTXZQPKAQXRMBN-HHHXNRCGSA-N 465.569 3.850 0 40 JHAB COc1ccc(C2(C(=O)N3C[C@H]4CC[C@](O)(c5ccc(OC)cc5)[C@H]4C3)CCOCC2)cc1 257229483 FYHIVTGGYVTNGV-WMEMMNBJSA-N 451.563 3.508 0 40 JHAB CC(=O)N[C@@H](C(=O)N1CCC2(CC/C=C(\C)CCOc3ccccc3C(=O)NC2)CC1)C(C)C 257305958 SSGCURHQNBISLQ-DHLYGQESSA-N 469.626 3.695 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1 260796074 RVWSAARHAZQJBJ-GOSISDBHSA-N 453.564 3.864 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260929881 HLNHXJDJFKKTAD-SJORKVTESA-N 498.020 3.577 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 408546253 DCIIANKTUXZSFS-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]21 408662894 OBRRDZXRRZPWRG-XWRIVVANSA-N 497.345 3.946 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408664924 PXLHZVOEIVTPFA-RZTYQLBFSA-N 464.905 3.755 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c(C)c1 408667152 QIOMRHWKRQTHAT-SUSMOJJHSA-N 470.525 3.573 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccncc1 408972466 UCRRAJDZCAGUDH-UHFFFAOYSA-N 464.374 3.896 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409138964 KNMOTQBJIYJVHE-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB O=C(O[C@@H]1C(=O)N(c2ccccc2Br)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409297500 LJLWBBLAJMZDNV-BGYRXZFFSA-N 494.297 3.774 0 40 JHAB c1ccc(-c2cc(N3CCCN(c4cc(-c5ccccc5)nc5ncnn45)CC3)n3ncnc3n2)cc1 515541239 PFVDKJULRAKXAF-UHFFFAOYSA-N 488.559 3.613 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3ccccc3)CCO2)C1=O 643555625 CQWLLOMXMFRNBD-NDEPHWFRSA-N 464.606 3.871 0 40 JHAB Cc1ncc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c(C)n1 643561405 JTFLIRSMZHJLHZ-SANMLTNESA-N 450.583 3.580 0 40 JHAB COc1cccc(CNC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccc(C)cc4)C3)c2)c1 1889145802 HNTUWAMQOJHNLZ-HSZRJFAPSA-N 471.557 3.921 0 40 JHAB CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc2c3ccccc3n(C)c2n1 716539 UTNRHRWQLTZPNE-UHFFFAOYSA-N 487.545 3.610 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2COCCO2)c(C)c1 1335228 MOFZXIDPGFGZJS-QHCPKHFHSA-N 484.618 3.677 0 40 JHAB O=C(NCc1ccccc1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335978 KPDCOGFFDPXGAY-UHFFFAOYSA-N 456.502 3.606 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3OC)n2-c2ccccc2)s1 2074538 ACBYUFWAGYLFLD-UHFFFAOYSA-N 482.591 4.000 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cc(C)ccc1C 3287946 PDXKVWTVNPVVIN-UHFFFAOYSA-N 494.569 3.859 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(C)n2-c2ccccc2)sc(C(=O)N(C)C)c1C 3409705 UIQCPVHETHQTAQ-UHFFFAOYSA-N 487.607 3.555 0 40 JHAB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc(Cl)cc4)CO[C@H]23)cc1 4235725 ZFWMKLVQLRKAAV-DOIPELPJSA-N 480.970 3.525 0 40 JHAB biogenic,in-vitro CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NC[C@H]1CCCO1 6162583 ASMXUTOPDZNZNN-OAQYLSRUSA-N 458.672 3.732 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(C)cc1C 6631669 AQBOBONXAIIBBQ-SFHVURJKSA-N 452.559 3.585 0 40 JHAB COc1cccc(-c2csc(N3C[C@@H](C(=O)OCC(=O)c4ccc(C)cc4)CC3=O)n2)c1 8384324 BAMKWQUPDAEMRB-SFHVURJKSA-N 450.516 3.906 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)c(F)c1F 8833242 YTODJJXYMHPZKS-UHFFFAOYSA-N 477.867 3.868 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 8902025 VCYZNIWOJNGLSL-UHFFFAOYSA-N 473.614 3.672 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCCn1ccnc1 8964674 DMUZCDMMPKCMTN-RPBOFIJWSA-N 467.573 3.724 0 40 JHAB biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 9033952 PHFCNDYNTFKCFW-VBKZILBWSA-N 465.289 3.809 0 40 JHAB biogenic O=C(Nc1ccc2c(c1)OCO2)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9336502 UWTPCOTURDSHSJ-UHFFFAOYSA-N 468.487 3.630 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 9423065 CLHIUAVAKWREBE-YSFYHYPLSA-N 495.373 3.554 0 40 JHAB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCC[C@@H]1C(=O)N(C)C 9448870 KJVGCVRANCFTMG-QGZVFWFLSA-N 463.987 3.736 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1 9464487 ILESOHXVXBIDMT-UHFFFAOYSA-N 459.520 3.638 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 9509384 JUQKZJQXAWEUND-OAQYLSRUSA-N 479.558 3.539 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cc(Cl)ccc4C)n3N)[nH]n2)cc1 9510847 RIQYYDNETRVNQX-UHFFFAOYSA-N 469.958 3.750 0 40 JHAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1ccc(F)cc1F 9569046 PVSKZKALVAGUOL-UHFFFAOYSA-N 461.881 3.687 0 40 JHAB O=C(CSc1nnc2sc3ccccc3n12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9631326 CJCHRCRKGMOFOV-UHFFFAOYSA-N 487.632 3.849 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCCc2ccccc21 9877207 ADKLWUMQEFSJAC-UHFFFAOYSA-N 450.516 3.852 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccc(Cl)cc1)c1ccc(C)cc12 9925801 RLBRFEAFAZNISX-HSZRJFAPSA-N 486.981 3.619 0 40 JHAB CC[C@@H](C)N(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 9949097 KQGUISXJXLYBQO-YLJYHZDGSA-N 483.586 3.961 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)n1 9987186 POVGKCJOOGQYAP-JOCHJYFZSA-N 482.544 3.590 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 10236953 KEXJLMZQFWGSRT-UHFFFAOYSA-N 488.566 3.642 0 40 JHAB CC(C)N(C(=O)Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)c1ccccc1 11666283 NXYWKIRGQGCJCN-UHFFFAOYSA-N 495.630 3.860 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1cccc(Br)c1 11859610 CFMWVSCJEHGKIV-NRFANRHFSA-N 498.381 3.902 0 40 JHAB CCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1)C(C)C 12238800 SSFMJDVRLRMMKE-FCHUYYIVSA-N 456.514 3.542 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 12479898 OUJMNZVGULENCO-NBGIEHNGSA-N 489.601 3.558 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)cccc2c1 12527995 MXFBTZLKCFJEKT-UHFFFAOYSA-N 452.532 3.598 0 40 JHAB Cc1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c(Br)c1 12595453 CCJHYWUUETYANX-NRFANRHFSA-N 472.383 3.976 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 12680425 CRYQQKCEHOBHQR-OAQYLSRUSA-N 457.527 3.786 0 40 JHAB O=C(CN1C(=O)C[C@H](c2cccc(Oc3ccccc3)c2)NC1=O)Nc1ccc2c(c1)OCO2 12727723 YUUPPAZJVIVMPH-HXUWFJFHSA-N 459.458 3.829 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 12787921 ARPUBJXHZWRDQQ-LJQANCHMSA-N 463.559 3.641 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 12796340 HUONOOWTJJJPSV-UHFFFAOYSA-N 482.558 3.826 0 40 JHAB C[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc2c(c1)CCCC2 12889426 TZBKCMCULGKHIJ-CQSZACIVSA-N 451.491 3.596 0 40 JHAB CCCc1noc([C@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)n1 12911505 XUQDZMWJUKDGNZ-ZDUSSCGKSA-N 451.574 3.956 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)c(C)c1 13117397 LOSDKIOJEHTOAF-UHFFFAOYSA-N 459.575 3.820 0 40 JHAB COc1ccc(NC(=O)C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)cn1 13131503 DCIWTESJCKSIKI-IBGZPJMESA-N 463.918 3.931 0 40 JHAB CCCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4)c3)nc2s1 13368549 VOUBWSUADYNOQH-UHFFFAOYSA-N 450.520 3.700 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506581 YZOOXFQTMPBEHC-RUZDIDTESA-N 477.536 3.977 0 40 JHAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)s3)CC2=O)cc1 13944335 BGYXBCAFYZFDLP-MRXNPFEDSA-N 482.562 3.899 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)CC1 15343725 NNVKCGIPFFBIDH-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccco3)c2=O)=N1 15911916 XIFSEEAZPUWLPA-UBXANZILSA-N 462.552 3.633 0 40 JHAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 16263280 DQGQTGXWFWAPSA-QFIPXVFZSA-N 467.932 3.838 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 16309333 MYINBGSNBQSMQE-UHFFFAOYSA-N 467.566 3.922 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(O)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17243607 LNNINTKZBFTUFZ-QFIPXVFZSA-N 454.490 3.982 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)cc12 19824068 IPOUODPAMOQJME-UHFFFAOYSA-N 470.683 3.876 0 40 JHAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc(OC)cc1 20050018 YXUSLIJSGQWSAU-DEOSSOPVSA-N 458.624 3.937 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(c23)N2C(=O)CC[C@@]2(C)N=C4O)CS1 20395113 CDZNOKZJJGGYFB-QFIPXVFZSA-N 458.609 3.862 0 40 JHAB O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccccc1I 20494689 SOMVMUXKEIVCBY-UHFFFAOYSA-N 450.257 3.524 0 40 JHAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc1OC 21128825 JIJHTCYXAFCUJC-UHFFFAOYSA-N 474.623 3.552 0 40 JHAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 22021089 ALPBXFBCODLMGF-MRXNPFEDSA-N 450.491 3.881 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1Cl 22269314 DBCONRODYQDRHX-HXUWFJFHSA-N 450.988 3.687 0 40 JHAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1 22917223 XNFFDBHWWOFENX-UHFFFAOYSA-N 461.513 3.903 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](CC(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC 22929979 VEARZBYSZXFPRO-XMMPIXPASA-N 478.641 3.838 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 24136900 AXCMMCGICMGLED-UHFFFAOYSA-N 463.607 3.586 0 40 JHAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2cnccn2)CC1 25343187 GRSSBHGUQICNHI-UHFFFAOYSA-N 458.953 3.874 0 40 JHAB O=C1C[C@H](C(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)C2(CCCCC2)O1 27739634 GTGFZPZINRAEAC-OAQYLSRUSA-N 479.552 3.993 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c[nH]c2c1 32096008 XFVLAYOTHUETSV-REJWQLKLSA-N 461.518 3.828 0 40 JHAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1c(OC)cccc1OC 32126207 LQCRACYKEHFAEP-UHFFFAOYSA-N 455.492 3.685 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)CCCC2)c1 32411689 JYBZMJOHGBOOQK-IBGZPJMESA-N 452.580 3.848 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)COC(=O)c1cc(-c2cccs2)nc2onc(C)c12 32882969 GVZWMHBUYDOFGS-UHFFFAOYSA-N 498.586 3.643 0 40 JHAB CCN(C(=O)[C@H](C)OC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)c1ccccc1 32910745 ZPVHGBXWBYWREC-OXJNMPFZSA-N 466.987 3.628 0 40 JHAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)nc2c3c4c(sc3ncn21)C[C@@H](C(C)(C)C)CC4 33289477 IXAMQFFPKCLEAR-AWEZNQCLSA-N 493.589 3.682 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(S[C@@H]3C[C@H](C)OC3=O)nc2c1 39977684 UAYJZSNSSVJCJB-KPZWWZAWSA-N 458.923 3.681 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccc(F)c(Cn4ccnc4)c3)[nH]c(=O)c2c1C 40139022 UXVHGBGXLQKOPG-OAHLLOKOSA-N 485.610 3.923 0 40 JHAB Cc1cccc(NC(=O)[C@H]2CCCN(c3nc(CN4CCOCC4)nc4sc(C)c(C)c34)C2)n1 40149372 OVYYWJHZJDGELS-IBGZPJMESA-N 480.638 3.699 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c(Cl)c1 44900763 CRLSKRYCFNYTOL-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB Cc1[nH]nc(S(=O)(=O)Nc2ccc(Cl)cc2)c1C(=O)NCc1ccc(OC(C)C)cc1 49003434 TUMDWANWRXDIHY-UHFFFAOYSA-N 462.959 3.890 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(C)c4C)c3N)c(C)o2)cc1OC 49004441 ITLYUCANFIKKOH-UHFFFAOYSA-N 462.510 3.758 0 40 JHAB COc1ccc(Cl)cc1Nc1nc(N)nc(CN2CCN(c3cccc(Cl)c3)CC2)n1 54147085 XAGCYXHHDOIRKB-UHFFFAOYSA-N 460.369 3.835 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1 57316332 DNXHRDCVDKNTHC-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1C 57426946 UDJGCHHACJBAKF-UHFFFAOYSA-N 451.592 3.897 0 40 JHAB COc1ccccc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)Cc1nnnn1C[C@H]1CCCO1 57607734 BRBIHDUHIYGUIE-JOCHJYFZSA-N 488.592 3.521 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccnc6)[C@H]45)[C@@H]3C2=O)cc1 100922349 AGQDXFDGTHJSRZ-OSIAAWHGSA-N 491.594 3.518 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 101115084 AFOUBIYQTRFLNZ-RKOMNEFPSA-N 459.344 3.746 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101212990 WUNNJFWYEKBKLU-DPLHUUCSSA-N 478.476 3.903 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222524061 IPJVLXGUGXHZGZ-HXUWFJFHSA-N 498.020 3.577 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222649866 PXTWMXQGFADYKX-INIZCTEOSA-N 498.020 3.577 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@@H]1C 222769002 FKONUPFAVOOWDV-HNNXBMFYSA-N 481.412 3.801 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 223714360 BSKSDCSMSMUZPH-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224218849 QKPSDTQUQJSIGH-UHFFFAOYSA-N 465.015 3.510 0 40 JHAB CC(C)(C)c1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224304245 MBLVWRBBFIWMLO-UHFFFAOYSA-N 458.624 3.896 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225205785 VVQULDGKANBWOH-FQEVSTJZSA-N 498.020 3.579 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 226072555 DRXXKNJPYRXMNA-UHFFFAOYSA-N 487.025 3.826 0 40 JHAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)C4CCCCC4)CC3)n2)[nH]n1 257226780 FMCWXGUBEKQSHW-UHFFFAOYSA-N 494.688 3.801 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](Cc4ccccc4)NC(C)=O)CC[C@@H]3O[C@H]21 257251856 JSNQWYPWTZWORZ-MSWQGJIYSA-N 492.616 3.908 0 40 JHAB Cc1nc2c(c(Nc3nccs3)n1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2 257285945 PJMURYVONLVWFV-UHFFFAOYSA-N 455.487 3.751 0 40 JHAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2cccc(Cl)c2)CCO1)N1CCOCC1 257342571 ZPGUMSCKRROFMW-XMMPIXPASA-N 479.404 3.892 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1 260737156 KBNJWIGFXWJESS-KRWDZBQOSA-N 493.423 3.838 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1 260807481 RJKQCOIDKMDZTL-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCCC2 408546202 RJULCAFZMCSNIG-LBPRGKRZSA-N 471.000 3.860 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1ccc(Br)cc1 408651971 BXCNQZNRLMNPGP-PBFVBANWSA-N 497.345 3.780 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408669659 RTCWHRKPTUBUKJ-KFKAGJAMSA-N 464.905 3.754 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1C(=O)N1CCCCC1 408693456 VJMYWYIRCIXTSM-UHFFFAOYSA-N 462.637 3.841 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 408855898 AABJZNCAPUYIKX-UBXANZILSA-N 469.632 3.595 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1)N1CCOCC1 643583482 DIUIXSWDZCWWBY-UHFFFAOYSA-N 465.594 3.625 0 40 JHAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2ccc(OCCN3CCCCC3)cc2)C1 2037931679 JOIMUBXVEZBJSQ-SANMLTNESA-N 475.029 3.847 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 687440 XMDTZVOZAZQUOH-UHFFFAOYSA-N 489.395 3.974 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)cc2c1 879593 UNWLZKDSPUGWGV-OAQYLSRUSA-N 495.601 3.711 0 40 JHAB Cc1ccc(NC(=O)Cn2nnc(-c3ccc(Cn4nnc(-c5ccc(Cl)cc5)n4)cc3)n2)cc1 1351705 MGGCPUZHPAHVFU-UHFFFAOYSA-N 485.939 3.642 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1 1367236 DEIUWORFXFTIHO-SFHVURJKSA-N 461.609 3.843 0 40 JHAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O 1917074 PEIWVCVEZJDXPF-SFHVURJKSA-N 462.424 3.898 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)C[C@@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)c1 2103375 ATKQDNNQZNAADK-CQSZACIVSA-N 493.516 3.685 0 40 JHAB biogenic CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2133640 ZIVZJOWPSQQQRQ-PEBXRYMYSA-N 478.501 3.512 0 40 JHAB biogenic Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1ccccc1F 2405779 ZJSSXDNWURLNOG-UHFFFAOYSA-N 490.516 3.996 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1c(Cl)cccc1Cl 2652632 MIRCWRMPJUNTQF-UHFFFAOYSA-N 483.329 3.860 0 40 JHAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccc3c(c2)OCCO3)cc1 2690059 RONVERZZMGLXSA-RFBIWTDZSA-N 491.525 3.559 0 40 JHAB O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccc2c(c1)OCO2 2909083 BKHPTJWVOZGTID-UHFFFAOYSA-N 476.539 3.535 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 3209932 DHLBNEBNCXRQCL-UHFFFAOYSA-N 478.614 3.869 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccc(I)c2)c(C)n1C[C@@H]1CCCO1 3291733 HFJKLUYRXQHFIL-KRWDZBQOSA-N 467.303 3.928 0 40 JHAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3398406 GOEBGHRSVICOFG-UHFFFAOYSA-N 475.888 3.501 0 40 JHAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 3435705 PUVNPUVLWUVVDJ-GOSISDBHSA-N 486.244 3.753 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC)cc3)cc2)CC1 4109443 CXQMRGUKYGNGAD-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCC(C)C)cc1 6015127 KNTAVFGQWIDEOC-UHFFFAOYSA-N 453.564 3.798 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCCC2)cc1 8582565 IGASSCLLTBANSE-UHFFFAOYSA-N 498.557 3.567 0 40 JHAB O=C1Nc2ccc(Br)cc2/C1=C1\SC(=O)N(Cc2nc3ccccc3[nH]2)C1=O 8655656 UPMYAPQYQRRIFU-FOCLMDBBSA-N 455.293 3.884 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 8824130 WHVWIJVPONIWJT-VAWYXSNFSA-N 482.943 3.878 0 40 JHAB O=C([C@H]1CN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccccc2O1)N1CCCCC1 9056346 NGMFDCBGGLMNAW-RUZDIDTESA-N 494.551 3.806 0 40 JHAB CCc1ccccc1NC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)n1C 9095899 ZHZBGCCZWMMZPM-AWEZNQCLSA-N 458.613 3.751 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2cc(=O)n3cc(Br)ccc3n2)C1=O 9127555 UVCLLNVUGYDJGC-HSZRJFAPSA-N 477.318 3.577 0 40 JHAB CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)ccn3n2)cc1 9319669 XUZZEDCEZSOZAB-UHFFFAOYSA-N 474.517 3.752 0 40 JHAB CCSc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)s1 9587066 ROLDBTUNORAMPI-UHFFFAOYSA-N 478.621 3.732 0 40 JHAB CCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 9612743 JEPCJCZDMBFKQK-AWEZNQCLSA-N 493.006 3.809 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N3CCc4ccccc4C3)c1)CC2 9712448 ZRQZMVABMVFOOP-UHFFFAOYSA-N 492.597 3.649 0 40 JHAB Cc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1 9743477 CBQCIHFFTIPILQ-UHFFFAOYSA-N 457.537 3.993 0 40 JHAB COc1ccc(Br)cc1Cn1nnc(C(=O)Nc2cc(Cl)ccc2OC)c1N 9749132 BBHBMGREJOZHFE-UHFFFAOYSA-N 466.723 3.594 0 40 JHAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)o1 9778329 PHSDVOPGGLENSW-RDJZCZTQSA-N 491.566 3.661 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 9950935 JDYABXAIHNIWNW-UHFFFAOYSA-N 460.519 3.986 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NC(=O)NCc1ccco1 9960690 DDOKDNDRLDSMHJ-UHFFFAOYSA-N 453.549 3.766 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1 10303127 GUGJQAOMSQCFLZ-UHFFFAOYSA-N 456.923 3.536 0 40 JHAB CN(CC(=O)Nc1ccc(-n2cnc3ccccc32)cc1)S(=O)(=O)c1ccc(Cl)cc1 10427981 GDVMFWAGQSZQMX-UHFFFAOYSA-N 454.939 3.938 0 40 JHAB C[C@@H](SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1nc2ccccc2[nH]1 12582605 NPHLGJKWVCFPSB-CQSZACIVSA-N 497.017 3.683 0 40 JHAB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 12619870 NFIOVKWVUDCFFN-OAQYLSRUSA-N 460.914 3.745 0 40 JHAB O=C(CSc1nnnn1C1CCCC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 12687231 FFVQDHYQJFEBCB-UHFFFAOYSA-N 499.062 3.737 0 40 JHAB O=C(/C=C/c1cccc(Br)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 12785725 DSDZIDVILVEFJO-DOJUMQAQSA-N 468.351 3.907 0 40 JHAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3cc(Cl)ccc23)CC1 12903770 OXZXGKVKCRDXAD-UHFFFAOYSA-N 456.877 3.813 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12917323 SPDMLOFTHUVJPH-UHFFFAOYSA-N 459.564 3.755 0 40 JHAB O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12937893 SNYNODHLQXWZFD-UHFFFAOYSA-N 459.365 3.749 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](CC(C)C)N2CCN(c3ccccc3F)CC2)cc1OC 13505578 UAKNARUJVGYTJZ-QHCPKHFHSA-N 482.604 3.982 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506986 ANEQNMKOQXXLHY-QHCPKHFHSA-N 467.497 3.570 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13507459 JTZIXMCWMFXJTD-HSZRJFAPSA-N 457.546 3.967 0 40 JHAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC 13509555 PIJGGCZQCNIYQM-UHFFFAOYSA-N 488.610 3.670 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 13567064 RKJQHZSEAWUPCV-UHFFFAOYSA-N 494.569 3.560 0 40 JHAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)COc3ccccc3C)cc2)cc1 13857200 MSHSAIDMIUETKS-UHFFFAOYSA-N 454.500 3.876 0 40 JHAB C[C@H](NCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccc(S(C)(=O)=O)cc1 14183665 OGLKKOORJUTMCZ-FDDCHVKYSA-N 450.560 3.908 0 40 JHAB C/C=C/c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c(OC)c1 15432538 DIRUKUOIJGMGML-ZZXKWVIFSA-N 456.520 3.817 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1 16033312 PFQMZWZRDAMWDP-LVXARBLLSA-N 458.470 3.793 0 40 JHAB O=C(COC(=O)c1ccccc1OC(F)F)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 16044200 TXOZFIXPNWNQAS-UHFFFAOYSA-N 482.505 3.648 0 40 JHAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4ccc(F)cc4F)nc32)cc1 16847763 PQHYPMQBWUTHJI-UHFFFAOYSA-N 461.432 3.854 0 40 JHAB COc1cccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)c1OC 17011980 MSKOLEBYMXBBMV-UHFFFAOYSA-N 455.478 3.579 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)cc1OC 20005308 CRQQDFUVTSCEGS-JOCHJYFZSA-N 468.575 3.849 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)ccc1Cl 20462069 HZDXGPUMFMVKKE-UHFFFAOYSA-N 450.944 3.695 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccccc1 20462377 XYINAUILJVAYMF-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB COc1cccc(N2CCN(C(=O)c3ccc4c(O)nc5c(-c6cccc(F)c6)nnn5c4c3)CC2)c1 21867465 ITQKYGNCLITDDE-UHFFFAOYSA-N 498.518 3.760 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)N1CCN(Cc2ccccc2)CC1 21882525 PGSWRWKSYPNFHQ-UHFFFAOYSA-N 450.608 3.531 0 40 JHAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 22931633 FPTSLLLPTKWDOW-FQEVSTJZSA-N 478.618 3.549 0 40 JHAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1c2ccccc2NC(=O)C1(C)C 23053552 GKKGMGMENHJFDF-KRWDZBQOSA-N 491.617 3.707 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCN3CCOCC3)cc12 24925973 HQKSBHSGZBXTHG-UHFFFAOYSA-N 453.395 3.823 0 40 JHAB 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)COc1cccc(C(F)(F)F)c1 27641542 WWSWYXNVCBLWNZ-PKYLEMDZSA-N 458.473 3.560 0 40 JHAB in-man C[C@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5C[C@@H](C)O[C@H](C)C5)cc4)no3)ccc2O1 27995244 UTJMBYNJAMJBBD-GVDBMIGSSA-N 497.573 3.715 0 40 JHAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 30180992 NGYKXWFHILEFPX-UHFFFAOYSA-N 487.025 3.577 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 30924387 QTDARTWBRLMROP-SFHVURJKSA-N 485.556 3.965 0 40 JHAB O=C(CCc1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1 32495810 SYUOVOXFAOJXJJ-UHFFFAOYSA-N 477.652 3.721 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccccc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640465 BCIGZWSYCZJCKJ-FUHWJXTLSA-N 452.985 3.632 0 40 JHAB CCn1c(=O)c2ccccc2n2c(CSc3nnc(-c4ccc(Cl)cc4)n3C)nnc12 32857544 SEXGEJPCHQEYNJ-UHFFFAOYSA-N 451.943 3.805 0 40 JHAB CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 33749221 GJIAFMDTCVTRID-NVNXTCNLSA-N 493.310 3.719 0 40 JHAB CC[C@@H](NC(=O)CCNS(=O)(=O)c1cccc(C(C)=O)c1)c1ccc(Br)cc1 36758551 BEDYYARTVCMQLM-LJQANCHMSA-N 467.385 3.588 0 40 JHAB CC(C)Oc1ccc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)cc1 38486493 LWKAUUPXDGEQAE-UHFFFAOYSA-N 458.474 3.690 0 40 JHAB O=C(Nc1cccc(CNC(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)c1)c1cccnc1 40087211 FBDFPNZYTQYNIV-SFHVURJKSA-N 493.361 3.766 0 40 JHAB CC(C)NC(=O)N(C)c1ccc(OC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)cc1 40153580 GCQJUJYUWHQEDZ-UHFFFAOYSA-N 467.975 3.800 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)c4ccccc4F)c3)cc(=O)n2o1 41089656 FAGZIESAGRDUDI-UHFFFAOYSA-N 455.829 3.998 0 40 JHAB CCc1ccc(-n2cc(C(=O)OCc3cc(=O)n4ccccc4n3)c3ccccc3c2=O)cc1 44167284 LEDZAZKTBYPLJB-UHFFFAOYSA-N 451.482 3.918 0 40 JHAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 48274637 UPQNHEFGIPOFPQ-DLBZAZTESA-N 457.470 3.774 0 40 JHAB COc1c(C)cnc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)c1C 58135307 UNSOGWBYGXDJMC-AWEZNQCLSA-N 466.003 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1 64986395 XBNXBPUTYCZLNT-HSZRJFAPSA-N 486.977 3.930 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC(C2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)CC1 100226920 DVRLVTXEMDDFBI-DEOSSOPVSA-N 481.543 3.861 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422251 GFNLWRVFGHIACM-OKUYAMHMSA-N 496.563 3.802 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2C)cc1 100820354 SYUILGQDNIZWNK-FCQUAONHSA-N 461.609 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCCC1 222686614 ARZKYENOQKUNQV-QGZVFWFLSA-N 474.579 3.522 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222690499 OSXRBOBDJILHDG-GOSISDBHSA-N 458.580 3.678 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223143516 NOTSIMAKHDXZMP-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 223469935 GUGFSIFJNRDSIA-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223720308 WUEMTEKABWGJEX-HXUWFJFHSA-N 465.015 3.986 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224075713 HVJXDPUUCJWJMS-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCSCc1ccc(C)cc1)S(C)(=O)=O 224367694 RBDHYSMTDNIMMP-UHFFFAOYSA-N 450.626 3.599 0 40 JHAB COc1cc(N(CCCC(=O)NC[C@@H](C)c2ccccc2)S(C)(=O)=O)c(OC)cc1Cl 224916791 FFTHKONATAAQJM-MRXNPFEDSA-N 469.003 3.823 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 225274092 RQTDUYRBOVUOHF-UHFFFAOYSA-N 450.973 3.567 0 40 JHAB Cc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O 225324929 WWFKTFNVINFDQH-UHFFFAOYSA-N 476.986 3.903 0 40 JHAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@@H]2C)n1 225889000 QFCARZGGMAXQSP-IBGZPJMESA-N 453.660 3.877 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@@]23C(=O)Nc2c(Cl)cccc23)c1 229708664 BZOVMZCCFAAVFI-AXBCGAQBSA-N 475.998 3.875 0 40 JHAB Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)[C@H](C)C(=O)NC(C)C 260757747 RUJABGMRRZTUCH-OAQYLSRUSA-N 495.645 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccc(C(C)(C)C)cc3)C2)cc1 260854542 ZMALHNRBADSKRH-IBGZPJMESA-N 474.623 3.589 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)C2)cc1 260902605 SZLQESMNSYCBIR-INIZCTEOSA-N 489.619 3.692 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]12 408641847 DDDOADHXFKJEGL-YFZFPPMRSA-N 454.885 3.916 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408642365 OGBKEHGTJIMRHY-QCWVNVONSA-N 470.525 3.519 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(=O)OCC(C)C)c1 408656028 FDOOVOUKNVZGEN-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB CCOc1cc(Cl)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409100331 VFVPZKYLSHPCCO-VCHYOVAHSA-N 457.914 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 409411555 JBBAVBNVEOFRRI-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB Cc1ccc(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)cn1 643559741 IKVLORIMFFLDCY-DEOSSOPVSA-N 494.636 3.794 0 40 JHAB O=C1CN(Cc2cccc(Cl)c2)Cc2cc(Br)ccc2OCCOCCN1 643562489 WXUIUBSVUOBWFD-UHFFFAOYSA-N 453.764 3.630 0 40 JHAB O=C1CN(C(=O)CCn2ccnc2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643565273 FQKMDLHUZLFGBF-UHFFFAOYSA-N 484.940 3.595 0 40 JHAB Cc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1 2037928476 QHTGGVYYMVQTRX-RUZDIDTESA-N 471.985 3.566 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2nccs2)CN(C)C(=O)c2ccccc2OCC1 2037988862 LVJIBMUILKKDMF-RUZDIDTESA-N 470.639 3.661 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)c1C 644973 MZYXMKLTANKNPG-UHFFFAOYSA-N 451.497 3.688 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 901013 QBUSISHMBCCXTK-KRWDZBQOSA-N 498.630 3.981 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375322 HHRTZTLTTXTNNQ-JOCHJYFZSA-N 494.621 3.910 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2316395 LYUQXYSYJSOXSR-UHFFFAOYSA-N 476.605 3.860 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 2646918 BOGMCQGBTNVWHO-IBGZPJMESA-N 450.720 3.817 0 40 JHAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 3431548 XMOVXLDGVIENBX-KRWDZBQOSA-N 492.553 3.825 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)cc2c1 6300454 AAKMBYUUKJGTRB-UHFFFAOYSA-N 480.634 3.702 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 8896769 BDRMQULSCKPNRL-UHFFFAOYSA-N 474.586 3.784 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)C2CC2)CC1)C(c1ccccc1)c1ccccc1 9076712 POLVHRLALUTEIV-HHHXNRCGSA-N 495.623 3.627 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OC)cc1 9130174 GEKYZBCLXMNKSC-UHFFFAOYSA-N 462.549 3.614 0 40 JHAB COC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)CCc1ccccc1)C(F)(F)F 9159322 OVRBYNBURHSGKX-JOCHJYFZSA-N 452.473 3.658 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 9201741 WRMLKSHEHYPNCT-OAQYLSRUSA-N 482.587 3.863 0 40 JHAB CCCc1ccc([C@H](NC(=O)CNC2=NS(=O)(=O)c3ccccc32)c2cccs2)cc1 9314513 QMSSANIQQSFBIE-QFIPXVFZSA-N 453.589 3.645 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)N2CCCCC2)cc1 9315775 NISSLYMUYLBBQA-RPBOFIJWSA-N 475.589 3.973 0 40 JHAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9318528 BMMQEIDXDWMIRU-UHFFFAOYSA-N 452.532 3.539 0 40 JHAB COc1ccccc1C(=O)NCc1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1C 9328102 HPFDOBXDGRUDJO-UHFFFAOYSA-N 470.942 3.749 0 40 JHAB CN1CCN(c2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)CC1 9349304 OOLGODNCWOJNDT-UHFFFAOYSA-N 464.591 3.516 0 40 JHAB CCCn1c(CCC(=O)N[C@H]2CCOc3ccccc32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9466842 NVWODTXQYQYQED-NRFANRHFSA-N 496.633 3.803 0 40 JHAB Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(-c2ccccc2)n[nH]1 9488320 FKCVXBPKDQHDDI-UHFFFAOYSA-N 459.457 3.799 0 40 JHAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SCC3)c1 9519535 FKPYTCJCFKIBGN-UHFFFAOYSA-N 492.670 3.938 0 40 JHAB O=C(NCC(=O)N1CCCC1)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 9678446 LNQMLNQDQWOWGW-UHFFFAOYSA-N 457.509 3.638 0 40 JHAB CCCNC(=O)[C@@H]1CN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c2ccccc2O1 9721303 UCRQGSDTVMMIBV-DEOSSOPVSA-N 472.545 3.671 0 40 JHAB COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N2CCCCC2)cc1 9955589 HHGXWYLHPZZPAW-SANMLTNESA-N 499.677 3.748 0 40 JHAB COC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)ccc1Cl 10367405 HLIBWUDGPURCNJ-LLVKDONJSA-N 475.350 3.582 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 11127390 BVLJYRSVLFSUPI-UHFFFAOYSA-N 470.547 3.957 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2nnn3-c2cccc(Cl)c2)cc1 11758637 MCFXSOKTPQSEOF-UHFFFAOYSA-N 453.915 3.553 0 40 JHAB Cc1ccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)cc1S(=O)(=O)N(C)C 11775146 WDPYWJAYCGMWAI-UHFFFAOYSA-N 450.520 3.943 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 11858104 XTFDCHUIFBHJIW-UHFFFAOYSA-N 472.544 3.655 0 40 JHAB COc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4C)cc3)CC2)c1 12526256 NJPYUGJJFRCYQB-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3cc(F)ccc3c2=O)cc1 12569575 BEXIQSNIDOLEJK-DEOSSOPVSA-N 456.477 3.922 0 40 JHAB CCCNC(=O)[C@H]1CN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2O1 12642110 DGDUOAKODZKRJD-XMSQKQJNSA-N 478.618 3.796 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1 12642462 CFSKAXDAIYNDNP-ABYGYWHVSA-N 494.551 3.766 0 40 JHAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2sc(-c3ccccc3)nc2C)CC1 12769227 JBXVZMDJNIIPCK-HXUWFJFHSA-N 453.539 3.930 0 40 JHAB COc1cccc([C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 12807379 NLASDQBZSFCURN-XZOQPEGZSA-N 494.057 3.605 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(C)c1 12906964 WEKGRCUOBHANEP-HDICACEKSA-N 471.623 3.647 0 40 JHAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 12931165 SSDDJKJQQFFYRR-UHFFFAOYSA-N 475.929 3.991 0 40 JHAB COc1ccccc1C(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13083541 FPPUPIYJSSEMGV-MRXNPFEDSA-N 478.940 3.657 0 40 JHAB CCOC(=O)C1=C(C)Nc2[nH]c(SCC(C)C)nc(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 13114404 DGHNQIXMMXHDAS-KRWDZBQOSA-N 457.552 3.699 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1 13501523 LSGDAGARXWOLMM-RUZDIDTESA-N 484.572 3.605 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](C(C)C)N2CCN(c3ccccc3F)CC2)cc1OC 13505554 HTPZOQPUPUPYDL-DEOSSOPVSA-N 468.577 3.591 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13668504 ACMKRURIQACIQB-UHFFFAOYSA-N 480.030 3.536 0 40 JHAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 13732859 MAWRCYYWLPMKPW-KRWDZBQOSA-N 486.571 3.901 0 40 JHAB COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 13806932 RHPRQVORZDVIRZ-HJOGWXRNSA-N 478.476 3.903 0 40 JHAB CC(C)n1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 14094495 BKDBCCLTEITLKP-QGZVFWFLSA-N 452.580 3.933 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cn2nnc3ccccc32)cc1 14246577 MHKCDXNDQRXMQV-UHFFFAOYSA-N 461.547 3.516 0 40 JHAB CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCN(c3cccc(C(F)(F)F)c3)CC1)C2 14542632 NBCWBTIYJJKYHB-FQEVSTJZSA-N 475.559 3.837 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(NC(=O)C4CC4)cc3)CC2)c(C)c1C 15693018 PEHYEUBQBKWLMN-UHFFFAOYSA-N 483.634 3.724 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@H]3C)ccc2OC)cc1Br 15946969 USBXUBWJMMNTMF-RISCZKNCSA-N 469.357 3.862 0 40 JHAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OC 16728755 ZAIMSSGJKNBZHH-QNGOZBTKSA-N 451.548 3.952 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19563814 FRLDXENFROMZGP-DEOSSOPVSA-N 456.550 3.786 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(C)cc2)cc1 19898452 DBJPXOKGHHPBBA-HSZRJFAPSA-N 459.502 3.765 0 40 JHAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20308628 NWPHXUUBXAGKRK-RUZDIDTESA-N 492.572 3.776 0 40 JHAB O=[P@](c1ccccc1)([C@H](c1ccc(Br)cc1)N1CCOCC1)N1CCOCC1 20530049 ATNHWZAFZVQLQZ-LYZGTLIUSA-N 465.328 3.716 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccccc2F)c1 21577974 WAJDVCKRDNWGNE-UHFFFAOYSA-N 491.519 3.592 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)CCC(=O)c4ccc5c(c4)CCCC5)CC3)[nH]c(=O)c2c1C 23867092 MIVPRDPHPRJLHS-UHFFFAOYSA-N 492.645 3.788 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccs1 23883418 YPWATJNUIQGICB-XCBPRYKJSA-N 459.615 3.947 0 40 JHAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 27794827 LHPAFGORLNIJQI-INIZCTEOSA-N 494.338 3.524 0 40 JHAB Fc1ccc(-c2csc3ncnc(N4CCN(c5nnnn5-c5ccccc5)CC4)c23)cc1 30520698 ZLFROCNZOWYVHZ-UHFFFAOYSA-N 458.526 3.800 0 40 JHAB COc1ccc([C@@H]2[C@H](C(=O)N3C[C@@H](C)O[C@H](C)C3)CCC(=O)N2c2ccc(OC)cc2)cc1 35284076 XHXPOLXIEXISNG-IIZSORRHSA-N 452.551 3.824 0 40 JHAB Cc1cc2cc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3I)ccc2[nH]1 40150384 CIRXUBXBPCRGIR-UHFFFAOYSA-N 483.331 3.584 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3cccc(OC)c3)c(=O)c21 64817416 FLPVDSJBQSJIDJ-UHFFFAOYSA-N 469.611 3.519 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3cccs3)c(=O)c21 64817543 QJGAZGDAEUEWCI-UHFFFAOYSA-N 457.556 3.901 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2ccc3c(c2)CCC3)c(=O)c1CCO 67301410 YNPFGXCDROIASN-UHFFFAOYSA-N 471.479 3.900 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)c1cc(F)ccc1Br 89774627 NSSRODQUZYBIGN-UHFFFAOYSA-N 482.781 3.706 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 100399016 NZJRLQDUAODRDX-OVFSYLBISA-N 458.514 3.655 0 40 JHAB 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COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O 225422992 DRRVPZQYDMZXOZ-FGZHOGPDSA-N 485.635 3.594 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225493339 XZLBZYICIASWKP-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB CCOc1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225586156 VWYVKERLDZKWJE-UHFFFAOYSA-N 487.390 3.974 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225728466 ICUOZBUDLBWZIE-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225745270 YVBZEVYUDCMKHN-UHFFFAOYSA-N 454.529 3.699 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)no1 226046478 TZXXKZSWERDWLN-UHFFFAOYSA-N 486.569 3.962 0 40 JHAB CCOC(=O)[C@@]12C[C@@H]3[C@@H](O[C@@H]1CCN(C(=O)CC(C)(C)CC(=O)O)C2)c1ccccc1OC3(C)C 257295720 QZPNTTNNYMTXID-OUHCNKOGSA-N 487.593 3.977 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1NC(=O)c1ccccc1F 408556599 ISNMLMNXMJEIEQ-UHFFFAOYSA-N 499.564 3.606 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)cc1 408597517 XFOIEJSPMUYORI-HNNXBMFYSA-N 482.986 3.795 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCc1ccccc1 408623767 PROFFRWTBJQYSN-UHFFFAOYSA-N 464.587 3.874 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1=O 408639074 FBBGKAQSHNAUMT-WTQRPAJMSA-N 496.563 3.765 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408642366 OGBKEHGTJIMRHY-SUSMOJJHSA-N 470.525 3.519 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408664815 PIXBNLIXUMKDFO-DYJHZFTCSA-N 458.514 3.746 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3CC)CC2=O)cc1 408670123 WRVPYWDXNTVHER-HXUWFJFHSA-N 466.534 3.741 0 40 JHAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1S(=O)(=O)N1CCCC1 408698706 RQXVHOVPSUJCIW-UHFFFAOYSA-N 468.959 3.793 0 40 JHAB COc1ccc(OC)c2c1c(=O)c(C(=O)N1CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]31)cn2C 604404089 CBLHXFWDGSDBDT-SLXNBQQMSA-N 477.605 3.591 0 40 JHAB biogenic Cc1c(CCC(=O)N2CCC3(CCCCCOc4ccccc4C(=O)NC3)CC2)cnn1C 643558977 YEHJEADFMZBMTB-UHFFFAOYSA-N 452.599 3.653 0 40 JHAB CC(C)N1CCOCCOc2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2Cc2cccc(c2)C1 643580486 UNDLSJJIYNASTA-XMMPIXPASA-N 466.578 3.586 0 40 JHAB CC1(C)COCCC[C@H]2CN(Cc3csnn3)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O 1534612085 GGHJPLNUZKVJNO-FIXSFTCYSA-N 486.682 3.593 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 784254 OGDIKYMJDMZRHO-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 914521 YEGBAXBCGPIGML-UHFFFAOYSA-N 463.559 3.940 0 40 JHAB COc1ccc(OC)c(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)c1 2399800 YTVVXFWNULZDOF-UHFFFAOYSA-N 463.538 3.718 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)sc(C)c1C 3222274 PQGXCZVQFYLGNW-MRXNPFEDSA-N 460.577 3.898 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c1Cl 3367009 LXZCUEUOADHWDK-UHFFFAOYSA-N 477.300 3.853 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 3442474 LRIWIFQZCIOERP-UHFFFAOYSA-N 478.876 3.779 0 40 JHAB Cc1ccc(CN(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 8452774 FUYVHWKENUFXCH-UHFFFAOYSA-N 453.402 3.863 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O 8738524 YDBSSKJJBVKTAB-LQJIQPLVSA-N 460.575 3.859 0 40 JHAB biogenic Cn1c(=O)c2c(nc(NCc3ccc(Cl)cc3)n2Cc2c(F)cccc2Cl)n(C)c1=O 8934127 JVXMVBJUZUMOQD-UHFFFAOYSA-N 462.312 3.540 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3ccccc3c2=O)cc1OC 9283413 DTARDZUFIKWELM-INIZCTEOSA-N 453.564 3.896 0 40 JHAB Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)c(O)c1 9338392 BFEBHUXRWFPKFH-UHFFFAOYSA-N 454.504 3.915 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9483034 BTYNTQMQLCNCBX-UHFFFAOYSA-N 486.977 3.862 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c1 9499077 FSOABMNTEVHCLM-QDPGVEIFSA-N 487.556 3.988 0 40 JHAB Cc1cc(C)c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1C 9507608 PGHRHNPQUCGIPG-UHFFFAOYSA-N 487.603 3.658 0 40 JHAB COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)sc2c1CCCCC2 9507683 NUPXIJKNMZFKFM-UHFFFAOYSA-N 474.560 3.643 0 40 JHAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C/C=C/c3ccccc3)c3ccc4c(c3)OCCO4)ccc21 9577958 XUEJIGHXJHUTHO-RMKNXTFCSA-N 483.524 3.841 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9586270 HBNKKATWZSQGIQ-MRXNPFEDSA-N 451.596 3.597 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c(C)c(C)sc32)cc1 9599060 AGTIMCYJJIQGMI-UHFFFAOYSA-N 463.559 3.732 0 40 JHAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 9634773 PUZBZERDCUDQRP-UHFFFAOYSA-N 478.876 3.518 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cc3c(cc2Br)OCO3)cc1 9723466 NSUYQTGDCJLIBW-UHFFFAOYSA-N 470.341 3.565 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2c(c1)OCCO2 9728114 WVAKIRWUCXXVKH-QHCPKHFHSA-N 470.547 3.656 0 40 JHAB O=C(NCc1ccccc1Cl)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739734 FRNSVJYCWFTZJV-UHFFFAOYSA-N 490.006 3.798 0 40 JHAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1Cl)c1ccccc1 9974370 UOSRTTBJFVQWJI-UXHICEINSA-N 467.861 3.814 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(Cl)c2Cl)cc1 11029776 XSSPNSNIUFWNCN-GFCCVEGCSA-N 459.351 3.864 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 11223959 LFCCKBIDJZBWAI-UHFFFAOYSA-N 465.579 3.757 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(OC)cc4)c3)cc2)CC1 11950424 HKJJOGSZUFNICT-UHFFFAOYSA-N 494.617 3.890 0 40 JHAB CN(CCCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1ccccc1 12135515 VEPVMYPYLFEMGO-UHFFFAOYSA-N 478.666 3.988 0 40 JHAB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccc(N2CCOCC2)cc1 12522107 HAWQGPLYFNDULE-UHFFFAOYSA-N 460.943 3.869 0 40 JHAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1S(=O)(=O)N(C)C 12798184 KIBLHCZKCLBGND-UHFFFAOYSA-N 479.602 3.889 0 40 JHAB CC(C)c1ccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 12979245 VSQZUYFEPUUABE-UHFFFAOYSA-N 457.552 3.531 0 40 JHAB Cc1cccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c1 12998076 UUICTIQWYMUYPL-UHFFFAOYSA-N 488.411 3.710 0 40 JHAB Cc1cccc(N2N=C(C(=O)N(CC(=O)Nc3cccc(C)c3C)C[C@@H]3CCCO3)CCC2=O)c1 13109531 GUMANFPCNPMDKW-QFIPXVFZSA-N 476.577 3.741 0 40 JHAB Cc1ccccc1-n1c(SCc2nc(N)nc(N)n2)nc2sc3c(c2c1=O)CCCCC3 13148587 JWCNFJRWVCYCFT-UHFFFAOYSA-N 465.608 3.666 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2OC)N2CCN(c3ccc(F)cc3)CC2)cc1 13504998 WQCVTZDZLWQYJC-AREMUKBSSA-N 488.567 3.789 0 40 JHAB CCCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1 13505566 ADLYDNSPNAOUHV-QHCPKHFHSA-N 464.614 3.987 0 40 JHAB Cn1c(SCc2ccccc2)nnc1C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1 13565098 KESRQSNLINPWKU-UHFFFAOYSA-N 479.606 3.697 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 14086445 AVUBYUQQBRDZSZ-ISKFKSNPSA-N 484.597 3.810 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1cccs1 14095888 BOCNGYJWEADISX-NRFANRHFSA-N 476.668 3.764 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 14108374 YMQIQAHTXXWIOF-IZHWHUGBSA-N 480.615 3.847 0 40 JHAB O=S(=O)(c1ccc(NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)nc1)N1CCOCC1 14123935 DAHZNQHESQESRH-HXUWFJFHSA-N 468.604 3.889 0 40 JHAB CS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1 14784767 CGKOAHSMWLWYLE-UHFFFAOYSA-N 490.990 3.747 0 40 JHAB O=C(NCc1ccccc1)C1CCN([C@@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1 15468597 NNXASSFCEKIANI-HXUWFJFHSA-N 473.545 3.662 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 16638865 PQEWQHAKSAVBND-UHFFFAOYSA-N 451.976 3.583 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc2c1 19563378 GULVCTIJDZBUMV-XMMPIXPASA-N 456.550 3.786 0 40 JHAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1cccc(Br)c1 20012007 VNXGWRKOKYHNFM-GFCCVEGCSA-N 490.217 3.710 0 40 JHAB CCN(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(Br)cc1 20014644 JMODCXGTALIFCM-IBGZPJMESA-N 451.386 3.654 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NC[C@@H]3CCCO3)cc2c1 20448249 ZNVJAEFNEUEPHA-SFHVURJKSA-N 474.604 3.952 0 40 JHAB Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2C)cc1S(=O)(=O)N1CCCCC1 20461542 HIROAHGXPVTKCL-UHFFFAOYSA-N 452.580 3.594 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccc(Cl)s1 21608326 PTMKSGSVPJRMJZ-UHFFFAOYSA-N 464.012 3.809 0 40 JHAB C[C@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccc(C(N)=O)cc1 22572255 WGIKUPVHJXMUIL-AWEZNQCLSA-N 463.515 3.855 0 40 JHAB COc1cc(CN(C(=S)NC(=O)c2cccc(C)c2OC)C2CCCCC2)ccc1OCC(N)=O 22820892 AGYHRDRAMCNSMX-UHFFFAOYSA-N 499.633 3.726 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(Cc3ccccc3)CC2)cc1 22929789 HNXIUJJWWDBYHD-XMMPIXPASA-N 460.607 3.699 0 40 JHAB CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)c1 22998748 FHTVSJUSJMXMRL-UHFFFAOYSA-N 487.647 3.686 0 40 JHAB O=C(CSc1ccccc1C(=O)Nc1ccc(-n2cncn2)nc1)NCC1CCCCC1 23056334 HDJPHNHFGIOUQU-UHFFFAOYSA-N 450.568 3.703 0 40 JHAB Cc1cc(C(=O)Cn2c(CN3CCOCC3)nc3ccccc3c2=O)c(C)n1Cc1cccs1 23408782 RSJJSGOJWXFWAN-UHFFFAOYSA-N 476.602 3.640 0 40 JHAB O=C1NC2(CCCCC2)C(=O)N1CN(Cc1nnc(-c2ccccc2Br)o1)C1CC1 23864885 OXJWZKGYXODKDL-UHFFFAOYSA-N 474.359 3.676 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606695 UCKBTBOMSSFEPX-SFHVURJKSA-N 475.636 3.804 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607319 YLOYPIJBPPDKGI-UHFFFAOYSA-N 490.025 3.757 0 40 JHAB Cc1ccc(-c2csc(=O)n2CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1 24759816 NSMMCESKUOLETD-UHFFFAOYSA-N 463.540 3.851 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccco4)n(-c4ccccc4)c3=S)CC2)cc1 25426634 PRBADPMMVXWQCC-UHFFFAOYSA-N 495.630 3.936 0 40 JHAB CCOCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 28208993 BDIZPQSDCXUSOW-UHFFFAOYSA-N 492.619 3.900 0 40 JHAB O=C(Cc1ccccc1)NCC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 32809443 CNGXUQOJRDWXMB-UHFFFAOYSA-N 451.567 3.557 0 40 JHAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nnc12 35528578 AROORFYIMILZMC-UHFFFAOYSA-N 499.040 3.697 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(S[C@H]3C[C@H](C)OC3=O)nc2c1 39977682 UAYJZSNSSVJCJB-SGTLLEGYSA-N 458.923 3.681 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3[nH]ncc3c2=O)cc1 51316473 GZOYYXYKVLDSQS-UHFFFAOYSA-N 461.547 3.579 0 40 JHAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 57449604 NULWBBBXJINHEO-RTBURBONSA-N 459.612 3.542 0 40 JHAB C[C@H]1Oc2ccccc2N(CC(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)C1=O 58218548 BUBRODQZYNHDOZ-WBVHZDCISA-N 466.925 3.910 0 40 JHAB COCCNC(=O)CSc1ccccc1C(=O)NCc1cccc(CN2CCCCCC2)c1 58223846 DARCEYYLNKCQSL-UHFFFAOYSA-N 469.651 3.847 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](c2nc(-c3ccncc3)no2)C(C)C)cc1Br 58244284 LRWUSOPBWZVODV-MRXNPFEDSA-N 467.345 3.578 0 40 JHAB COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc(CN4CCC(C)CC4)cc3)CC2=O)cc1OC 59411485 CBDJNMYUKZJLNM-QHCPKHFHSA-N 479.621 3.965 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H](c1ccccc1)N1CCCC1 65614866 WFCJQSSUIYJBTL-YADHBBJMSA-N 455.986 3.907 0 40 JHAB COc1ccc([C@@H](C[C@@H](O)Cc2cc(OC)c3c(c2OC)OCO3)NC(=O)c2ccccc2)cc1 78546965 UEQKOFSABRCHGN-RBBKRZOGSA-N 479.529 3.906 0 40 JHAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117072 LUIRPYDBYUVIEJ-QHCPKHFHSA-N 468.575 3.897 0 40 JHAB CC(=O)c1ccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C2=O)cc1 96594310 YWCNUJYGBBKLQW-XDHOZWIPSA-N 490.484 3.722 0 40 JHAB Cc1cc(C)cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC3CCCC3)[C@@H]4C2=O)c1 100442972 HRVPYYPZJFBQSJ-SUWSLWCISA-N 480.605 3.607 0 40 JHAB COc1ccc(OC)c2c1s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)n2C 100823946 HKSQWKJNVINFQY-VHXPQNKSSA-N 489.619 3.563 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1F)c1ccc(F)c(F)c1 223174932 ZKMQSNHQGXVTPM-UHFFFAOYSA-N 460.543 3.700 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1CCCN1CCOCC1 223491854 HFWIETPRZLHZQM-FTJBHMTQSA-N 490.677 3.790 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1C(=O)N1CCC(C)CC1 224325244 RTPPXAXRKGRWAI-UHFFFAOYSA-N 462.637 3.946 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 224695074 ZPSODTLYKRSLNY-SFHVURJKSA-N 479.552 3.678 0 40 JHAB COc1ccc(-c2nnc(NS(=O)(=O)c3cc(Br)ccc3OC)s2)cc1 224941308 DDWJQOQIFMOVGM-UHFFFAOYSA-N 456.343 3.786 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225151975 MNBIVDKDJNUNKP-UHFFFAOYSA-N 475.592 3.689 0 40 JHAB C[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)C1 225751356 BUUXQZRFLZPBHR-SFHVURJKSA-N 459.637 3.512 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937052 AFXJVNHOSZLANF-MRXNPFEDSA-N 461.035 3.690 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)c2ccccc21 257263989 LSJMPNGVYCOFDC-SFHVURJKSA-N 464.953 3.978 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCC[C@H](Cc4nccn5cccc45)CC3)c2)cn1 257294937 QWIRMTOLCXEHJV-IBGZPJMESA-N 456.550 3.805 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl 260911815 QREMKNFNIQMCQL-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 261010305 UBFYDSUGQLEOPK-SJORKVTESA-N 498.020 3.577 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2)cc1C 408536504 ZYARGICEJQLCLC-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)cc1 408557301 GKEAXLIQCQOXJX-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1C 408598087 ZPVOWFSJGATPMK-QHCPKHFHSA-N 499.677 3.760 0 40 JHAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408601457 AZYQCIFHTMAFGO-UHFFFAOYSA-N 463.719 3.516 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408661980 WPJSVDJEUMFVCI-GFCCVEGCSA-N 498.750 3.630 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NCc1ccccc1 408672095 ZIXNSDBGMHXIKR-LSSDNNNWSA-N 491.374 3.896 0 40 JHAB COc1c(Cl)cc(Cl)cc1/C=c1\sc2nc3cc(Br)cnc3n2c1=O 408981064 YQXRFCIMZLUGSV-BASWHVEKSA-N 457.136 3.930 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 409266565 PSJQPXOHHFAHKT-UHFFFAOYSA-N 464.031 3.698 0 40 JHAB COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 409393523 XKVQYYHSESZTDF-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)Cc3cccnc3)CCO2)ccc1Cl 585286838 RIWWXLGIUGDBDW-AREMUKBSSA-N 486.012 3.665 0 40 JHAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cc(C)cn4)c3)CC[C@@H]2O)c1 585288057 VEFPFIDYTSYTRY-VMPREFPWSA-N 493.648 3.963 0 40 JHAB Cc1cc(NC(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)n(-c2cccc(C(F)(F)F)c2)n1 642476385 AYNCSBYHCXCWNW-ZDUSSCGKSA-N 467.473 3.730 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(CC)on3)CCO2)C1=O 643557449 WCKDBZXYPIQBRV-HHHXNRCGSA-N 483.609 3.882 0 40 JHAB Cc1nnsc1CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583478 DEQYDXWHQROJJP-UHFFFAOYSA-N 478.622 3.872 0 40 JHAB COc1cc(CN(C2CC2)S(=O)(=O)CCc2ccc3c(c2)CCO3)ccc1OC(F)F 1621648968 QMYPIMSOVZWSAE-UHFFFAOYSA-N 453.507 3.768 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCCC4)cc1 888243 WIGRFRKAAZANSP-UHFFFAOYSA-N 455.605 3.585 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2N)cc1 2397654 BUXSWXSVURBAGL-UHFFFAOYSA-N 462.373 3.859 0 40 JHAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 2657300 DRKIPNUDTIIJLM-AUSIDOKSSA-N 482.540 3.787 0 40 JHAB Cc1ccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1 3469843 YLVVGJIFRRTCKO-UHFFFAOYSA-N 457.537 3.802 0 40 JHAB CCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O 6149806 GOMAUPUGNBRIBP-UHFFFAOYSA-N 453.564 3.942 0 40 JHAB COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(Cl)cc2)cc1 8662593 VJLOURWYYHBNDB-NRFANRHFSA-N 453.930 3.793 0 40 JHAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc5c(c4)OCO5)c(=O)c23)cc1OC 8751463 BIBNFQUELVEXLS-UHFFFAOYSA-N 465.487 3.510 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O 8819061 ZYCDTBAPSBEEJB-CPNJWEJPSA-N 451.504 3.830 0 40 JHAB C[C@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)Nc1ccc2c(c1)CCC2 8848411 ZVLAILCAQGXEIB-IXCGVUABSA-N 469.582 3.572 0 40 JHAB CCCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(Cl)cc12 8877633 BXKMPIOCMMVMBM-WBVHZDCISA-N 468.937 3.585 0 40 JHAB biogenic O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1ccc(Br)cc1 9011492 NRVMDSZUFQIEFN-UHFFFAOYSA-N 483.274 3.634 0 40 JHAB COc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9016125 PAPHMRDGNVJURO-UHFFFAOYSA-N 470.316 3.658 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc(C(=O)OC)c1 9063730 HSOIVYJGMAVLKL-UHFFFAOYSA-N 462.905 3.903 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1 9349286 VTULZNNRUBFMBF-UHFFFAOYSA-N 460.563 3.622 0 40 JHAB C[C@H](OC(=O)c1cccnc1S[C@@H](C)C(=O)NCc1ccccc1)C(=O)NCc1ccccc1 9447839 STPLRMAEAYLWIL-OALUTQOASA-N 477.586 3.740 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(OC)ccc1OC)n2CC 9546031 KZFQQQVDOFEUAG-UHFFFAOYSA-N 488.610 3.675 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccco1)Cc1ccco1 9546662 KESVLMCIRCXBAF-UHFFFAOYSA-N 471.579 3.997 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccccc2)cc1Cl 9625986 BOBTZKASOKWKFQ-UHFFFAOYSA-N 473.982 3.641 0 40 JHAB O=C(COC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9661752 TVPOTNMFUSDFQO-UHFFFAOYSA-N 478.570 3.785 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O 9671471 NXOHXNPGXVSEJI-FQEVSTJZSA-N 458.356 3.645 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2)C1 9701007 VHZIYWLJDXALCG-ROUUACIJSA-N 489.663 3.906 0 40 JHAB CCOc1ccc(NC(=O)[C@H](NC(=O)c2cccs2)C(C)C)cc1S(=O)(=O)N1CCCCC1 9703788 LIHBVKJCCVUEIU-OAQYLSRUSA-N 493.651 3.715 0 40 JHAB Cc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1C 9747847 UZZHFMIKYMVKRY-LJQANCHMSA-N 478.014 3.645 0 40 JHAB O=C(Nc1nc2c(Br)cccc2s1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187077 CEDJTSVBKSCTNS-LLVKDONJSA-N 472.411 3.912 0 40 JHAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 10220721 LNSMPLJEKCOZEX-UHFFFAOYSA-N 485.543 3.734 0 40 JHAB O=C(CN(Cc1ccco1)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)Nc1ccccc1Br 10276431 MCNRCLIJCULDJP-MRXNPFEDSA-N 488.382 3.801 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)sc2c1 11326693 HMTNDENNVMPOIJ-UHFFFAOYSA-N 456.549 3.696 0 40 JHAB CC(C)(C)C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 12560520 GEWYQWMIKDPVNB-UHFFFAOYSA-N 458.367 3.895 0 40 JHAB CCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCCc2cccs2)s1 12610339 MURYZPJZZLIEIB-UHFFFAOYSA-N 463.610 3.903 0 40 JHAB CCCC1(CCC)NC(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 12782931 KZYOVFTWDQVKPI-UHFFFAOYSA-N 476.621 3.811 0 40 JHAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1CCC1=CCCCC1 12803613 FHPDDJWQLSGYFP-UHFFFAOYSA-N 471.623 3.825 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1 12860119 QHSDWYMVRCJBRL-UHFFFAOYSA-N 497.639 3.768 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1sc(SC)nc1C 12931968 QOLLOCAEIJFRSN-UHFFFAOYSA-N 469.654 3.928 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3CSc3nc(C)cc(C)n3)CC2)cc1 13037751 YISATXLMEWWYEG-UHFFFAOYSA-N 496.658 3.841 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)NCc2ccc(OC)cc2)c1 13114909 AOWGWOUDLAOGLX-UHFFFAOYSA-N 473.639 3.892 0 40 JHAB Cc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Br)cc2)cc1 13403801 NIODRQCZEOICID-DAYGRLMNSA-N 457.246 3.861 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ncoc3-c3cccs3)cc2)n1 13565398 SLMQRYGFNSYMSG-UHFFFAOYSA-N 455.521 3.863 0 40 JHAB CCCCCn1nc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O 13984880 YYIZCQYUPZUOGM-UHFFFAOYSA-N 451.567 3.829 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1 14235248 MYCDOZPOSXIDRQ-UHFFFAOYSA-N 467.320 3.592 0 40 JHAB COc1ccc([C@H](CC(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)NC(C)=O)cc1 15600857 UBQAENLWEIVCLE-FQEVSTJZSA-N 476.558 3.780 0 40 JHAB COc1ccc(-n2nc(-c3nnc(NC(=O)c4ccccc4)s3)c3csc(N)c3c2=O)cc1 16217546 TWIXXJHGEBJSEH-UHFFFAOYSA-N 476.543 3.809 0 40 JHAB CCCCn1c(S[C@@H](CC)C(=O)Nc2cc(C)on2)nc2cc(C(=O)OC)ccc2c1=O 16815399 RKKGHUUWAZNGJK-KRWDZBQOSA-N 458.540 3.789 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007137 MVUDPXWMIJPZBC-JOCHJYFZSA-N 468.575 3.931 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)c1 20008928 XLMGAXKBVAKAFS-QFIPXVFZSA-N 484.574 3.549 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccnc4)CC3)c(=O)[nH]c2cc1C 20083743 FPEFLRFTXWTLGM-SANMLTNESA-N 498.635 3.549 0 40 JHAB O=C(CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O)Nc1ccc2c(c1)OCO2 21942653 ONCSALZLJITBKQ-UHFFFAOYSA-N 487.896 3.603 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNn3c(-c4ccncc4)n[nH]c3=S)o2)c1 22111549 RBPSNQAQBJIAEP-UHFFFAOYSA-N 465.491 3.580 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(OCc2ccccc2)cc1 22526723 JETUEMLZXKAEPI-UHFFFAOYSA-N 493.585 3.797 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 22929488 KDQBJOPLHMMGGF-VWLOTQADSA-N 464.589 3.909 0 40 JHAB COc1cc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)cc(OC)c1OC 22998738 SXHPXGYFQPMVLK-UHFFFAOYSA-N 485.606 3.918 0 40 JHAB CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 24354577 QNWNVXVZJFFVGU-UHFFFAOYSA-N 456.486 3.645 0 40 JHAB CCN(CC)C(=O)c1cccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)c1 24370760 DNVFFLYZCPRBOT-UHFFFAOYSA-N 495.388 3.822 0 40 JHAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24527865 HPGGTQLMHHZMQQ-UHFFFAOYSA-N 496.596 3.795 0 40 JHAB COc1ccc(NC(=O)c2cccc(Nc3ncccn3)c2)cc1S(=O)(=O)N1CCCCC1 24559033 RPYFTWJPVLJSCL-UHFFFAOYSA-N 467.551 3.656 0 40 JHAB O=c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cn1CCc1ccncc1 24983619 QVXVTUWVAGXMAR-UHFFFAOYSA-N 459.571 3.877 0 40 JHAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c(OC)c1 24989362 KXEFUQKEYOPZLV-UHFFFAOYSA-N 458.561 3.765 0 40 JHAB CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@@H]12 25184465 YZYYWTRSNBGLPR-RDGATRHJSA-N 458.953 3.790 0 40 JHAB CC[C@H](Oc1ccc(F)cc1)C(=O)N(Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1 28231722 VQECUEJPJJWAAZ-QRWLVFNGSA-N 457.926 3.992 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)c2)cc1 29931200 XDKRXUJQLDZIPZ-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(C)CCOc1ccccc1F 32787923 ZWKKOSWWWLGKRV-UHFFFAOYSA-N 484.549 3.737 0 40 JHAB Cc1cc(SCC(=O)Nc2cccc(Cl)c2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087686 ITKDEIJTMIMRGK-UHFFFAOYSA-N 492.022 3.948 0 40 JHAB Cc1c([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)[nH]c(=O)[nH]c1=O 34690299 HMQITXZWPXVREB-GVAUOCQISA-N 484.552 3.571 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1 40399394 BWYAXPJARUVVJB-CQSZACIVSA-N 488.729 3.994 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)NCc3ccccc3C)c2)c2c(c1=O)CCCC2 46027611 QYFVCUCWLJTRBS-UHFFFAOYSA-N 451.592 3.904 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C 57378487 GWKNMXACCGCOED-QHCPKHFHSA-N 482.650 3.641 0 40 JHAB CCN(C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1cccc(C)c1 57426499 HDIHVTUYQPSKRL-UHFFFAOYSA-N 451.523 3.774 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCCc4ccccc43)c2=O)cc1C 57426921 IHPFJJCMUVXKTF-UHFFFAOYSA-N 459.571 3.869 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1cccnc1)Cc1ccco1 57608488 KFGOPOAJCCLJNO-RUZDIDTESA-N 499.575 3.558 0 40 JHAB O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1ccccc1N1CCOCC1 57688565 OKVMPIZKMGGBEI-UHFFFAOYSA-N 481.597 3.547 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@H]2C(=O)NC2CC2)sc(C)c1-c1ccccc1 57996936 CSHCDSVYDCXHII-SFHVURJKSA-N 455.580 3.582 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1C 58160379 JVCXSNUUJXWTLH-MRXNPFEDSA-N 470.422 3.944 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCN(CCCc3ccccc3)CC2)ccc1C 58246379 BXDGNPYCCCMYDJ-UHFFFAOYSA-N 471.667 3.806 0 40 JHAB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)c1ccnc2ccc(OC)cc12 59085869 NFEJIKCPWWZIFG-VCACTVQNSA-N 479.694 3.915 0 40 JHAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3cccc(F)c3)nc12 64587949 RUEWVMMBOZAOGR-UHFFFAOYSA-N 491.567 3.717 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccc(F)cc1 67218937 HNXASLXFLFAMMH-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB CC(C)(C)c1ccc(C(=O)C[C@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 71325810 LWUOUBPHCJBZFK-OAQYLSRUSA-N 452.551 3.557 0 40 JHAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101075989 STTYUPQSVOGDFK-VNTMZGSJSA-N 480.362 3.943 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccc(F)cc4)[C@@H]3C2=O)cc1 103519055 FGWNJHUEYKTYOZ-LIONHTAISA-N 481.483 3.790 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1 222565246 XCAAUBVBSRSAJB-NRFANRHFSA-N 472.607 3.757 0 40 JHAB COc1cccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)c1 222616028 CQKZLSJZUPAKNY-UHFFFAOYSA-N 460.596 3.891 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)COc2ccc(C)cc2)cc1OC 223104527 WQNMNYYKSGXSPE-CEZZIEKDSA-N 464.518 3.960 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 223588730 ICFCFNMZRFYSAW-NRFANRHFSA-N 487.666 3.657 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 224089847 NNEJULUPEQWMBS-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224566660 BXXISIJQVHFZAG-HSZRJFAPSA-N 487.666 3.649 0 40 JHAB Cc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1C 224611583 OCSZFWIQTYMSJO-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB CC(C)Sc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 225363350 FHVPWQMSYRIOQF-UHFFFAOYSA-N 461.034 3.731 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(C(C)(C)C)ccc4O3)s2)cc1 225877617 UHVJBBGGNDKHBZ-IBGZPJMESA-N 486.619 3.977 0 40 JHAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC[C@@H]3CCCO3)n2)CC1 225908141 ZBEFVCYQAZTGAN-FQEVSTJZSA-N 452.628 3.699 0 40 JHAB COC[C@]1(C(N)=S)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242548614 LPHSLGGSZVDCNY-JZXOWHBKSA-N 474.829 3.961 0 40 JHAB Cc1n[nH]c(C)c1NC(=O)CN1CCC2(CC1)C[C@H](Cc1ccc(F)cc1)N(CC(C)C)C2=O 257212102 CBYWCLFVRBMNOM-QFIPXVFZSA-N 469.605 3.686 0 40 JHAB CC(C)c1nc2cc(C(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc45)C3)ccc2[nH]1 257230996 GETDWBGLAGRJIG-SANMLTNESA-N 458.566 3.733 0 40 JHAB CCN([C@H]1CCOC2(CCN(C(=O)c3ccccc3-c3ccccc3)CC2)C1)S(C)(=O)=O 257269915 MRYLRLAVXSKJFK-NRFANRHFSA-N 456.608 3.789 0 40 JHAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4cccn5nccc45)C3)c2)n1 257331173 XRRZSBRHLJRISJ-HXUWFJFHSA-N 456.550 3.816 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408611385 WVXFSOXIOTVWCS-UHFFFAOYSA-N 474.966 3.887 0 40 JHAB 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)c1cccs1 408651130 MZTCUDGEJZONEF-OFDSONOTSA-N 466.946 3.695 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408661019 NZDMKDURPWRFPQ-NBAFEDJBSA-N 494.547 3.677 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 408924938 QTEYZEDLDQPDDT-UHFFFAOYSA-N 471.529 3.509 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccc(C)cc1 409026214 JDKIIFGNYOULHY-UHFFFAOYSA-N 487.965 3.590 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)O 409343756 IDFOSLWEYDAWHN-RGVLZGJSSA-N 484.530 3.841 0 40 JHAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4C(=O)COC)CC3)n2)s1 585262616 IPEORQPDHRSUKM-NRFANRHFSA-N 485.654 3.968 0 40 JHAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4C(=O)CN(C)C)CC3)n2)s1 585263409 HDJSFDAHLMIYLD-QFIPXVFZSA-N 498.697 3.883 0 40 JHAB COc1cc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1OCc1ccccn1 585266602 JCNKMZJVMLSVBO-UHFFFAOYSA-N 466.437 3.807 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1c(F)cccc1F)CC2 1549166462 DUHNVTYSEPQXER-QFIPXVFZSA-N 469.532 3.676 0 40 JHAB Cn1c(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc2ccccc21 1565556047 VVJSZFAMROFASY-GIGWZHCTSA-N 480.568 3.611 0 40 JHAB Cc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)cc1C 3090492 JVYAVPKKFTZPBK-UHFFFAOYSA-N 452.576 3.832 0 40 JHAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3309123 VRWGSVCNLYUNJE-UHFFFAOYSA-N 474.633 3.695 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 3380506 PIXXMZLLRYTYAG-FDDCHVKYSA-N 491.569 3.654 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nc2cc(Cl)ccc2c1=O 3441586 OZCLKFKLMVVHCY-UHFFFAOYSA-N 457.861 3.844 0 40 JHAB CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(F)cc3)cc2)CC1 8686496 MKFRXHXTYSRVIZ-UHFFFAOYSA-N 459.525 3.521 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 8826149 AEGQPVNRGTXIKX-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)ccc1OC 8879057 IPJPPOBQHHFOJC-UHFFFAOYSA-N 497.499 3.578 0 40 JHAB O=C(c1ccncc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12 8898562 CVDNJUUIUXADJJ-UHFFFAOYSA-N 463.496 3.833 0 40 JHAB CC(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 8964742 QDWHQZDTEOUKIR-YIPGRGJBSA-N 478.504 3.978 0 40 JHAB biogenic CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NCC(=O)N2CCc3ccccc32)c1 9130895 AMNBCOCBLNKIIM-UHFFFAOYSA-N 465.575 3.912 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=O)c2c(OC)cccc2OC)cc1 9139375 GLGADZYOXNSVLE-UHFFFAOYSA-N 472.519 3.774 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cccc(C)c1 9221212 FRGJDFALPGUFSV-IBGZPJMESA-N 481.622 3.856 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1OC(F)F 9283860 FSQXJZXXKFISCH-UHFFFAOYSA-N 466.396 3.884 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@@H](NCC3CCN(Cc4ccc(F)cc4)CC3)C2=O)cc1 9287934 NGRZMUCIESGJMX-XMMPIXPASA-N 453.558 3.748 0 40 JHAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4cccc(NC(C)=O)c4)nn23)cc1 9415293 BZAJWQLRISGLQB-UHFFFAOYSA-N 462.535 3.879 0 40 JHAB Cc1ccc2sc(N(CCN(C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc2c1C 9505643 IRFMADAFIKCWTQ-KRWDZBQOSA-N 492.692 3.723 0 40 JHAB COc1ccc(C(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2ccccn2)cc1 9508920 JSQZFCHUWMIRMN-UHFFFAOYSA-N 451.552 3.549 0 40 JHAB COc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc12 9707990 VVJQNDCVUIKJPZ-UHFFFAOYSA-N 475.636 3.680 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1 9728042 UWLORQDRBRIQSE-UHFFFAOYSA-N 489.597 3.929 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(C(C)=O)cc2)ccc1Cl 9729274 MPUHFLAXZXCGQV-OAHLLOKOSA-N 452.960 3.979 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccccc1 9873952 FUPHWEFHEJFBSU-UHFFFAOYSA-N 490.585 3.524 0 40 JHAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCNc1ccc(Oc2ccccc2)cc1 10049433 YYLFITZRGXTZKK-UHFFFAOYSA-N 458.522 3.587 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(SCCCn3c(=O)[nH]c4ccccc43)nnc12 10058586 OLBOBEIVBGEOMR-UHFFFAOYSA-N 462.579 3.916 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 10222587 NPEAHSCCWFWGLP-UHFFFAOYSA-N 466.588 3.685 0 40 JHAB CCOc1ccccc1-c1nc(CC(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cs1 12167146 AFRPKWUBILAXIY-HNNXBMFYSA-N 465.531 3.668 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccccc1 12401943 FHWAYSCOCYSDSF-RTBURBONSA-N 465.575 3.971 0 40 JHAB COc1cc(CNC(=O)CN2CCN(c3ccc(F)cc3)CC2)ccc1OCc1ccccc1 12565371 LKHUWKLWKYRNBF-UHFFFAOYSA-N 463.553 3.852 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)c1C 12926068 GDHULPHBQJTKQG-HSZRJFAPSA-N 455.605 3.599 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1 13130997 YHEKDSCYMWOENF-UHFFFAOYSA-N 477.535 3.552 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2OC)N2CCN(c3ccccc3F)CC2)cc1 13504996 DGGFOXXOIALWSF-AREMUKBSSA-N 488.567 3.789 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508315 ZGAJHRZVCGOZRM-SANMLTNESA-N 489.551 3.724 0 40 JHAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13508655 YIRVINFKHGQQNW-DEOSSOPVSA-N 477.590 3.647 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713829 TTWYQFGTJDGYRT-JOCHJYFZSA-N 457.596 3.804 0 40 JHAB CCc1nnc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)s1 13844562 PIHGNUQFJMNTSJ-MRXNPFEDSA-N 463.563 3.961 0 40 JHAB COc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(Br)cc4)CC3=O)c2c1 13944677 TXUHCTMZOGNDCP-OAHLLOKOSA-N 456.340 3.969 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc([C@H]2COc3ccccc3O2)o1 14070426 ZXGMWIOZMUFCHW-MRXNPFEDSA-N 454.533 3.943 0 40 JHAB CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C 14108937 VJMJAGORUQBHDX-UZLBHIALSA-N 466.611 3.557 0 40 JHAB C[C@H](Sc1nnc(-c2cccs2)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14242151 DXATVDCIQUUFPU-ZDUSSCGKSA-N 464.594 3.702 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)ccc1Cl 14412485 RFMCBTVPBWUUQP-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)c1 15219277 OWWCBOAQDWJCDK-QFVBLGFASA-N 487.606 3.944 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 16009784 QUUOLNOCVLQBOI-SUWCGCSTSA-N 476.385 3.672 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 16188099 FWBUKRADFYGKGT-UHFFFAOYSA-N 466.865 3.635 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 16837250 UIMJNURYWOOMQK-GJZGRUSLSA-N 488.587 3.738 0 40 JHAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cccc(Cl)c4)n3n2)cc1OC 16960115 FYWRTPUZTYFQNP-UHFFFAOYSA-N 478.983 3.649 0 40 JHAB CCOc1ccc(CCNC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)cc1OCC 17315582 SOWJXCILSZEHTL-UHFFFAOYSA-N 469.538 3.907 0 40 JHAB COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1N1CCCCC1 17878788 OMWGMZKWHOPXBZ-UHFFFAOYSA-N 479.562 3.572 0 40 JHAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 18019258 SCOUUMZUEFCBNJ-JOCHJYFZSA-N 466.607 3.735 0 40 JHAB O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)N1CCN(c2ccccn2)CC1 18245093 FWKWQXVIECEJFX-MHZLTWQESA-N 465.557 3.847 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 19932469 SXSHTWJGUXQLPX-SFHVURJKSA-N 457.596 3.783 0 40 JHAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 22790952 GDVPERSKCYBGFR-OAQYLSRUSA-N 474.580 3.676 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)cc1 23641474 COKKPOJGBKOBPY-UHFFFAOYSA-N 486.572 3.759 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(NC(=O)c3cccs3)c2)N2CCOCC2)cc1 23936360 SQEMBTYJKOUZSR-QFIPXVFZSA-N 465.575 3.812 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1C 28210228 DSNBAAVDJVBHGS-QFIPXVFZSA-N 478.570 3.589 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(C(C)(C)C)cc1)c1ccc(C)cc12 32594499 PWEHSDJGRUGXFU-AREMUKBSSA-N 494.617 3.873 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CCc2c(C)nc3c(c(OC)nn3C)c2C)c1 32817981 UVSFCJCAEWKCEE-HXUWFJFHSA-N 452.555 3.907 0 40 JHAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4N4CCCC4=O)c(=O)c23)cc1 32855985 XDMRLWMPHIPTAZ-UHFFFAOYSA-N 474.542 3.899 0 40 JHAB CCOc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)ccc1OC(F)F 32859803 PQSVUIYSNFFMOS-CQSZACIVSA-N 461.465 3.523 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 33903867 ZWFZWTVSBZRGDU-UHFFFAOYSA-N 483.546 3.862 0 40 JHAB Cc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 35372988 QRXFKVHWHZPDIG-UHFFFAOYSA-N 464.591 3.761 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)CSc3nc(Cc4ccccc4)c(C)[nH]3)CC2)c1C 36385386 IJTOPZMIOXKBOX-UHFFFAOYSA-N 491.661 3.801 0 40 JHAB Cc1cc(C)n(-c2ccc(NC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)cc2F)n1 40150713 QMCAZNCVWSIUSN-LFPIHBKWSA-N 455.534 3.704 0 40 JHAB Cc1cc(C)cc(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1 41089867 OIUUMXPQIZYDDN-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57640897 AHFUGTPDJLAUKX-GMAHTHKFSA-N 466.586 3.771 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc1 67218204 VOJYYTHSUZPGSO-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB CCOc1ccc(NC(=O)c2cnc(N3CCN(c4cccc(Cl)c4)CC3)nc2N)cc1 71772231 WWUASBWTDROZAF-UHFFFAOYSA-N 452.946 3.690 0 40 JHAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc3c(c2)n(C)c(=O)n3C)cc1 96114608 MUBLSRNDEWNCMD-RDGATRHJSA-N 497.507 3.524 0 40 JHAB biogenic O=C(c1ccc2nnc([C@@H]3CCN(Cc4ccccc4)C3)n2c1)N1CCN(c2ccccc2)CC1 96156178 FTRBGDAPDOAMSZ-HSZRJFAPSA-N 466.589 3.681 0 40 JHAB CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1Br)C(=O)O 98043677 IBYVEZVZHJKJOU-OAHLLOKOSA-N 459.337 3.824 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1 101169078 VBXJDNPYCLIYDI-FCHUYYIVSA-N 477.427 3.689 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(Br)c1O 214699343 NZYXUACKISDNNA-OQLLNIDSSA-N 463.309 3.838 0 40 JHAB Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C 222705759 ZHAYESJAKJOXEC-SFHVURJKSA-N 494.057 3.601 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3cc(Cl)ccc3C)S(C)(=O)=O)s2)cc1 222818973 CFCSNGYLNOCZPS-UHFFFAOYSA-N 466.972 3.580 0 40 JHAB CCCSc1nnc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 223216262 FZERAOAFSXCJFW-UHFFFAOYSA-N 450.558 3.503 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c2ccccc2O1 223271174 FMSPFNRQVFAVPJ-GOSISDBHSA-N 452.523 3.930 0 40 JHAB O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 224280930 STOMHZXVGXRLLN-UHFFFAOYSA-N 457.379 3.589 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224306738 AZVXUEDPICGGCN-FQEVSTJZSA-N 491.629 3.561 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C)cc3C)CC2)cc1 224635336 JBQUQJVRVCLMJY-UHFFFAOYSA-N 462.637 3.621 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NCc1cccc(CN2CCCCC2)c1 224702080 YERRLKZKXFLPHP-UHFFFAOYSA-N 453.402 3.922 0 40 JHAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 224703731 ACPSCRKSESUHJL-UHFFFAOYSA-N 462.612 3.779 0 40 JHAB Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751786 IXNUOPXWUZWMAT-NKKJXINNSA-N 479.621 3.502 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(C(F)(F)F)c1 224814655 HWYSCJXNDLXSJB-UHFFFAOYSA-N 483.556 3.774 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 224984318 AMXFUIXXICIIKM-UHFFFAOYSA-N 479.602 3.974 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225113049 JIGGKFMPNAPOIR-NRFANRHFSA-N 494.057 3.748 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225182394 RJEPRQVEDNGADV-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)n2)cc1 225260704 HXLASBZUDNERNU-UHFFFAOYSA-N 480.590 3.812 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 225557627 PURCQEAGNGPOHS-GFCCVEGCSA-N 461.034 3.733 0 40 JHAB COCCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1 225898847 IZNCPXPJHIIGNJ-UHFFFAOYSA-N 474.634 3.535 0 40 JHAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226011096 MOSZYRIXLURYGQ-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB COc1ccc(N(CC(=O)N2CCOc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1 226056887 ILVAMQGXUIDNMU-UHFFFAOYSA-N 482.558 3.633 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cnn(CC4CCN(C)CC4)c3)n2)nc1 257208874 BNWMMEWFUPDHRL-DEOSSOPVSA-N 487.608 3.553 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)CCN1C(C)=O 257295631 QZFAINICHJAYLZ-QFIPXVFZSA-N 456.970 3.829 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1 260736815 ISRMSKPUNJAGGH-CVEARBPZSA-N 493.423 3.836 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccccc32)cc1 260848799 QMBKGBRHIXVZKA-NTKDMRAZSA-N 450.560 3.871 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccccc1F 408549133 POCXTROJPKBCGL-RQZCQDPDSA-N 462.861 3.523 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Br)cc1)S(C)(=O)=O 408557755 ORNHVGFLAHIDDR-NSHDSACASA-N 461.765 3.904 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 408664823 PKOQOLQOOYNWSC-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccccc1OCC 408738544 LTDJMVLWARXIKA-FVIVVMBBSA-N 492.597 3.596 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 409026937 IRFCTZNMQBXMJW-UHFFFAOYSA-N 458.367 3.536 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)cc1OC 409204135 BYWHZMCBVQPRQN-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O[C@@H](C)C(=O)O 409246888 KRCBBWXDJLLVKN-DZBQEORWSA-N 470.503 3.531 0 40 JHAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 409376032 SLFSTCYWFFERAN-MRXNPFEDSA-N 476.320 3.586 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccc(Cl)cc2)no1 524732419 BEPQVNZISYTMDB-REIDKSKDSA-N 466.925 3.549 0 40 JHAB COc1ccc(OC[C@@H](O)CN(C)Cc2ccc(OCCN3CCC(C)CC3)c(OC)c2)cc1 585273778 RRCQPUHFRYGLIF-QHCPKHFHSA-N 472.626 3.686 0 40 JHAB Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 2623343 ALJIXECIYOKMHC-UHFFFAOYSA-N 459.527 3.831 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(c2ccccn2)CC1 2633050 YYPSIMSSKVMGNF-UHFFFAOYSA-N 462.984 3.560 0 40 JHAB Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1Cc1ccco1 3386749 RAVXIPTUMXOHPL-UHFFFAOYSA-N 457.581 3.878 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(=O)c2cc(Cl)ccc2o1 3609576 GKZSJLBKTFAGSS-UHFFFAOYSA-N 461.908 3.956 0 40 JHAB CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)CCC(=O)O)cc2)CC1 4429978 IECLKPPZCDIHQN-UHFFFAOYSA-N 452.551 3.629 0 40 JHAB C/C(NCc1ccco1)=C1/C(=O)N(c2ccccc2)C(=O)[C@@]1(NC(=O)C(C)(C)C)C(F)(F)F 5909130 NNYVGYANNBZIFT-JWIKTPOESA-N 463.456 3.680 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCCN(CC)CC)cc2c1 6197764 OVUARHPNKXOEQQ-JOCHJYFZSA-N 458.672 3.678 0 40 JHAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 8724729 OFEALMPSANNALW-MHZLTWQESA-N 457.530 3.758 0 40 JHAB COc1ccc(-c2c(C)oc3cc(OCC(=O)NCc4ccncc4)ccc3c2=O)cc1OC 8765234 XNYJLIAHLWUYLC-UHFFFAOYSA-N 460.486 3.876 0 40 JHAB biogenic CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1 8857295 YAJUEQJIADVWPK-UHFFFAOYSA-N 475.548 3.977 0 40 JHAB COc1ccc(CCNc2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1 8912382 HJUJYOQPJMTXTL-UHFFFAOYSA-N 487.024 3.696 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)cc1OC 9127838 JUBKMTMXHYKTLL-UHFFFAOYSA-N 453.564 3.937 0 40 JHAB COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1 9191518 UBLRDIGEMYETJU-HJOGWXRNSA-N 488.540 3.888 0 40 JHAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)Nc2nccs2)cc1 9306096 XYLIEIGGHYJXNS-NYHFZMIOSA-N 496.589 3.853 0 40 JHAB biogenic Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)s1 9368208 YSOWELLXPKMNJE-UHFFFAOYSA-N 460.488 3.700 0 40 JHAB Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)s1 9369175 RHKSREJTJTWSQQ-UHFFFAOYSA-N 496.437 3.534 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3ccco3)C2)c1 9380915 ZMHBXBWTSDTUBQ-IBGZPJMESA-N 479.967 3.845 0 40 JHAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 9463821 JFZHLXWAOZSGCX-OAQYLSRUSA-N 469.559 3.951 0 40 JHAB CCCCC1CCC(C(=O)NCCS(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 9569804 BEQFSSMENHBAAH-UHFFFAOYSA-N 470.079 3.905 0 40 JHAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 9580465 REGPWTPPFPNRHL-UHFFFAOYSA-N 470.942 3.746 0 40 JHAB COc1cc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)ccc1OCC(=O)N1CCOCC1 9590842 ZXIBOAFQJOAROP-UHFFFAOYSA-N 496.589 3.827 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3cc(Cl)c4c(c3)OCCO4)CC2)cnn1-c1ccccc1 9605052 PKENRZKKSYBGBK-UHFFFAOYSA-N 473.360 3.633 0 40 JHAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)NCc1ccccc1 9668707 ZVERGASSLRCNPJ-UHFFFAOYSA-N 493.629 3.753 0 40 JHAB COc1cc2nc(SCC(=O)Nc3cc(C)n[nH]3)n3nc(-c4ccccc4)nc3c2cc1OC 9679700 QFXCIIGCKMQUOT-UHFFFAOYSA-N 475.534 3.724 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1 9740591 PLXDAZWURZIINO-ZWOKBUDYSA-N 475.636 3.658 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccccc1C(F)(F)F 9761709 RBHAJBNGFOXQSL-UHFFFAOYSA-N 482.436 3.504 0 40 JHAB COc1ccc(NC(=O)CN2CCC[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCCCC1 9818374 ZMHFRGVCTCVEDP-GOSISDBHSA-N 463.625 3.707 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(OC)cc3c2=O)cc1 9857232 ZFWSZYWURORGRM-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1c(Cl)cccc12 9872403 FLIWWLNFTUWOHW-HSZRJFAPSA-N 486.981 3.829 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)c2ccccc2)cc1 9874852 PHXLXBUZTOUJOT-JYFHCDHNSA-N 479.483 3.646 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2cccc(C)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973692 UDSODCXRVWJPFF-UHFFFAOYSA-N 480.590 3.966 0 40 JHAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11608722 XQEPKOXGHRUHNR-IXYLRAAXSA-N 467.429 3.687 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(c1=O)S[C@H](C)C2 11726510 MGETYFYGRUYANT-LLVKDONJSA-N 459.515 3.676 0 40 JHAB COc1cc(C(=O)N2CCC(C(=O)NCCc3c(C)[nH]c4ccc(F)cc34)CC2)cc(OC)c1OC 12321860 DSSKNEGSCFGFSM-UHFFFAOYSA-N 497.567 3.852 0 40 JHAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cc(C(N)=O)n(C)c3)c2)cc1 12521457 FENOHDHVQYWTKC-UHFFFAOYSA-N 468.579 3.828 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC(C(N)=O)CC2)cc1 12551627 YHYCPVZXWAHTKV-AREMUKBSSA-N 470.573 3.723 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(Br)o3)C2=O)cc1 12912666 KINLHOZGPXBSMK-UVTDQMKNSA-N 451.298 3.517 0 40 JHAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 12913351 FYLLDLHXRDKKLK-UHFFFAOYSA-N 462.369 3.611 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1 12919658 FXNMLJYNSIVKNK-UHFFFAOYSA-N 486.410 3.812 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)N(C3CC3)C(=S)N[C@@H]2c2cc3ccccc3[nH]c2=O)c1 13016081 CJWTUSAHSSADPB-HSZRJFAPSA-N 490.585 3.852 0 40 JHAB CCOc1ccc(NC(=O)N2CCN(C(=O)[C@@H](Cc3cccc4ccccc34)NC(C)=O)CC2)cc1 13084789 SGNPOAMIBCYMBG-AREMUKBSSA-N 488.588 3.662 0 40 JHAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 13505495 XOCNXBYNJGPVBR-AREMUKBSSA-N 472.568 3.975 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506811 PARIWTXEFAQFAQ-XMMPIXPASA-N 463.509 3.982 0 40 JHAB O=C(c1ccccc1)c1ccc(N2CCN([C@H]3CC(=O)N(c4cccc(F)c4)C3=O)CC2)cc1 14010905 SFPOLSFJIOLPRA-DEOSSOPVSA-N 457.505 3.511 0 40 JHAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnc(N)s2)cc1 14608009 QXMGISHEGARZIF-SFHVURJKSA-N 452.565 3.957 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc(C(F)(F)F)c2)CC3)ccc1F 15780615 DJUUGHJCTNAKRS-UHFFFAOYSA-N 486.487 3.806 0 40 JHAB COc1ccc(Cc2nc3c(n2C(C)=O)SC(c2ccc(OC)cc2)=NN3C(C)=O)cc1 16807067 MXXLPNGOBXIFDD-UHFFFAOYSA-N 450.520 3.972 0 40 JHAB COc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1OC 16845953 AOYGDLOETCPPEE-UHFFFAOYSA-N 469.295 3.788 0 40 JHAB COc1ccccc1C(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3ccc(C)c(C)c3)c2n1 17053566 SVUNMULTGQLEOH-UHFFFAOYSA-N 469.505 3.893 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 17145756 OTMULPYJGARLGK-XOYGFPHKSA-N 490.581 3.620 0 40 JHAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2nc(=O)c3c4c(sc3[nH]2)CCCC4)CC1 18005626 XOMMDVFEVKGYQZ-UHFFFAOYSA-N 492.523 3.720 0 40 JHAB CCN(Cc1cccc(F)c1)C(=O)c1cc(O)nc2ccc(S(=O)(=O)N(CC)CC)cc12 18150829 LZDZKJSVGMIGBL-UHFFFAOYSA-N 459.543 3.772 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccco4)CC3)cc2c1 19568092 OSTZNKLSZAKXGY-RUZDIDTESA-N 487.608 3.747 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccccc2)cc1OC 19856503 SHYDOEMURNJANS-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 19973216 MKWWXFJFDAULDE-XMMPIXPASA-N 471.609 3.798 0 40 JHAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(I)cc3)cc2C[C@H]1C 20449054 YEBMNBXOODIANG-GFCCVEGCSA-N 470.332 3.644 0 40 JHAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc2c1OCCO2 22183207 BAXIWHBMMFHCEA-UTPRNQHHSA-N 462.296 3.813 0 40 JHAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(Cc2cccs2)CC1 22806295 WESHZTPDFFFZOA-UHFFFAOYSA-N 474.630 3.599 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2cccc(Cl)c2)CC1 23639550 BVKGNKONOLYZNH-UHFFFAOYSA-N 490.069 3.792 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C2=O 23847146 BFOCTVURINBAAG-MHVXWQKQSA-N 467.497 3.549 0 40 JHAB COc1ccc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1OC 24335246 WBWWEUKSDKZMGB-ONNFQVAWSA-N 468.941 3.765 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccccc2)cc1OC 30858796 SAPNHZLXKVJUIJ-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640359 CLTXJJKMYZHFLR-UYAOXDASSA-N 478.039 3.979 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)c1 33397695 JIEKFANPWZOSER-UHFFFAOYSA-N 461.341 3.762 0 40 JHAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@H]2Oc1ccc(I)cc1 35682674 HMMLUKKGDLVQQL-MRXNPFEDSA-N 452.292 3.713 0 40 JHAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C 36369551 MFEBZGVGGHPYMT-UOXXKCJCSA-N 460.014 3.908 0 40 JHAB biogenic COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F 36575883 JJMKZHGHCYFEMC-WIYYLYMNSA-N 488.466 3.750 0 40 JHAB Cc1nn([C@H](C)C(=O)NCCCn2nc3c(c2C(F)(F)F)CCC3)c(C)c1Br 36614298 SYAGYKQYJHUMCI-GFCCVEGCSA-N 462.314 3.734 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc2c(c1)OCCO2 36758474 HJTUYEOMYQTLBG-OAHLLOKOSA-N 464.971 3.777 0 40 JHAB CN1CCN(C(=O)c2nn3c(c2Br)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)CC1 38177089 WATDLIQOTMANPR-UONOGXRCSA-N 472.309 3.694 0 40 JHAB Cc1ccccc1OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1[C@@H]1CCS(=O)(=O)C1 41024691 UQCZMLCGKVCHPB-GOSISDBHSA-N 459.955 3.889 0 40 JHAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccc(SC)cc3)c2c1=O 48989183 UNPZMLPPKJQJMD-UHFFFAOYSA-N 476.602 3.940 0 40 JHAB Cc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N(C)C)cc1 58159891 QZGMDBKCMYZRKW-XMMPIXPASA-N 451.592 3.853 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCC(C(=O)N[C@H](C)C(C)C)CC1 62588287 XUFGNLSZLCPLIY-GOSISDBHSA-N 491.588 3.504 0 40 JHAB CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(OC)cc1OC 64580486 SLNQNPCLJXKVDZ-UHFFFAOYSA-N 469.563 3.696 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)Oc3ccc(Cl)cc32)cc1 64986163 JXJHTPRHMLKOOP-QFIPXVFZSA-N 486.933 3.972 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)cc1F 67291421 BERDJHOESDEJDC-UHFFFAOYSA-N 484.553 3.628 0 40 JHAB CCOc1ccc([C@@H](N)c2n[nH]c(-c3ccc(I)cc3)n2)cc1OCC 95534563 QILHSGACTWDJDW-QGZVFWFLSA-N 464.307 3.922 0 40 JHAB O=c1nc2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2nc1Cc1ccccc1Cl 102466605 SNIDPERVDBQBNE-LZYBPNLTSA-N 450.734 3.610 0 40 JHAB CC(C)CCON1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@@H]2[C@@H]1[C@]1(Cl)C[C@]2(Cl)C(Cl)=C1Cl 104089907 CREZJRTXHZUNDH-LMEFIWMASA-N 455.165 3.640 0 40 JHAB COC[C@H](C)N1C(=S)N[C@H](c2cccc(Cl)c2Cl)[C@H](C(=O)Nc2cc(C)on2)[C@@]1(C)O 104209723 WFKYZANNOSUZRH-RBENBCBYSA-N 487.409 3.519 0 40 JHAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)C(C)C)c1 166333375 NUUVFQWBVQEQOV-FQEVSTJZSA-N 481.578 3.680 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5O)[C@@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 170612472 BBNFSWHWBFQHPY-IXXKTBTFSA-N 494.569 3.959 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@@H](C)NC(=O)c2ccc3nc(-n4cccc4)sc3c2)CC1 206325420 JEYMPULYFDNMAV-GOSISDBHSA-N 489.601 3.563 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223082821 WZGYJYCIZKJKQH-FQEVSTJZSA-N 463.578 3.705 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCCCC1 224033313 SDNGUJOLHYHREX-UHFFFAOYSA-N 474.623 3.976 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224171985 DUBYZNLMLRQHOH-QHCPKHFHSA-N 487.666 3.828 0 40 JHAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224417817 MRRGVFDVYFEREI-DEOSSOPVSA-N 474.623 3.831 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1 224985039 HNQBAQXTMCIXRX-UHFFFAOYSA-N 495.601 3.674 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225027532 KLSHLSUQBZZVJK-RUZDIDTESA-N 499.677 3.872 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)s1 225085408 HUHNLTDTFIWPBJ-UHFFFAOYSA-N 478.621 3.883 0 40 JHAB CCOc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2CC)S(C)(=O)=O 225118218 JFHHHMVCRDGJHJ-UHFFFAOYSA-N 477.608 3.667 0 40 JHAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(C)c1 225265338 RFLJRRZLYFSIAE-BJKOFHAPSA-N 479.606 3.600 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)c1 225928810 KSESLXXNBWWCFS-UHFFFAOYSA-N 475.014 3.744 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 226007386 USRTWAPLEDVGLP-UHFFFAOYSA-N 456.539 3.684 0 40 JHAB Cc1cccc(C2(C(=O)N3CC[C@@]4(C3)CN(c3cccc(Cl)c3)C(=O)CO4)CCOCC2)c1 257290378 QCTIDRXZAVYCLO-RUZDIDTESA-N 468.981 3.731 0 40 JHAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CCN2C)c1 257310608 UFWLCMVQLMFNQG-VWLOTQADSA-N 458.562 3.766 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1 260800468 PCDIZMWVVQZTSR-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 260956893 KPAFUBDEVRGNGL-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 408647447 SXYWTRDVAUKUTD-LBPRGKRZSA-N 470.831 3.902 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c(C)c2)CC1=O 408649872 ALMWMLZPYWLYHL-YMWNQBDRSA-N 470.525 3.573 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1 408651390 AWTANJMQIWQYOX-MFRYECHYSA-N 452.894 3.671 0 40 JHAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408655774 MCUUFGFUKSPKGR-CQSZACIVSA-N 479.316 3.705 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408656288 NDLZLVQCCWEGHA-QGZVFWFLSA-N 485.968 3.621 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)CC1=O 408658536 JPQOASHYSGSYBU-DGQTTZFYSA-N 476.529 3.579 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 408825318 BDABRPJUJMVBQM-XXMKCSCWSA-N 485.609 3.907 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S(C)(=O)=O)cc1 409137654 XRBXJWCVQKYZSC-AWEZNQCLSA-N 480.608 3.605 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cccc(C(F)(F)F)c1 409390208 KBQCDLKHJDPTCR-UHFFFAOYSA-N 490.511 3.623 0 40 JHAB C[C@@H]1Cc2ccccc2N1C1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1 625180944 LQTIYXHJOKLXOK-KNQAVFIVSA-N 471.605 3.857 0 40 JHAB Cc1ccsc1S(=O)(=O)N1CCC[C@@]2(CC(C(=O)Nc3cccc(Cl)c3)=NO2)C1 1260065106 YYZJWGSLYFMARD-LJQANCHMSA-N 453.973 3.648 0 40 JHAB CCc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 676694 XWMDUQFHVSSZQW-UHFFFAOYSA-N 475.636 3.752 0 40 JHAB Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373258 ZUZGNNPCIAPKJF-UHFFFAOYSA-N 454.534 3.861 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 1755056 YMYUVJAFLBWSGT-JKALPCAWSA-N 456.926 3.591 0 40 JHAB CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12 2181134 KZZAEOSWPHIXMP-QGZVFWFLSA-N 458.927 3.958 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 2657299 DRKIPNUDTIIJLM-XXBNENTESA-N 482.540 3.787 0 40 JHAB O=c1c2ccccc2nnn1CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 2662142 ZOCLCHCTCRKWNE-NRFANRHFSA-N 470.514 3.635 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3F)c2)c(=O)n(-c2ccccc2)n1C 3215375 HNWOKZWCHNZVKE-UHFFFAOYSA-N 480.521 3.677 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 3344339 LMLNBGVAIYTBRY-IBGZPJMESA-N 464.971 3.600 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C 3383944 LCUVKXSEJXFKQL-UHFFFAOYSA-N 488.496 3.679 0 40 JHAB CCCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc2c1=O 3427743 OTSXXMIIEBRCFY-UHFFFAOYSA-N 490.560 3.898 0 40 JHAB CCCC[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6481493 TVQWXWMWSQHPBI-JOCHJYFZSA-N 482.560 3.719 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 8584105 MQNVJFPUBRZDJQ-XMMPIXPASA-N 480.613 3.836 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(CCCO)nn32)cc1 8584749 GNKFHYLZQXOGTG-QHCPKHFHSA-N 463.538 3.538 0 40 JHAB Cc1cc(C)cc(N(C)S(=O)(=O)c2nnc(NC(=O)COc3ccc(C)c(C)c3)s2)c1 8588137 MPDPGLIJTDDFHJ-UHFFFAOYSA-N 460.581 3.614 0 40 JHAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(C)c12 8877310 ZEKQNWCVMXJQIO-MSOLQXFVSA-N 458.514 3.815 0 40 JHAB biogenic CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8915605 DPHGCOCORBBPQI-CQSZACIVSA-N 460.408 3.725 0 40 JHAB Cc1cc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2cc1C 8915632 CGFDJLNPESIXNE-SFHVURJKSA-N 459.951 3.893 0 40 JHAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 8939309 ZUNLADAYNZJDNT-UHFFFAOYSA-N 471.362 3.525 0 40 JHAB COc1ccc(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nnc2-c2ccccc2)cc1Cl 9120523 MBBHOUTVCPKDGD-QGZVFWFLSA-N 459.959 3.908 0 40 JHAB C[C@@H]1CCCCN1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9220099 ZMXNUFXPFYYHHJ-LJQANCHMSA-N 487.622 3.643 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1 9222866 CAUXMFGIAOSMGV-RUZDIDTESA-N 461.543 3.683 0 40 JHAB CCOc1cccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)c1 9345545 ZJMZIYJDPZLFNC-GOSISDBHSA-N 452.370 3.677 0 40 JHAB CCOc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1 9382250 FHEWRXOVVVSJPM-HSZRJFAPSA-N 499.614 3.997 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1nc2ccc(F)cc2s1 9504084 IZFXROOCDMDJKM-SECBINFHSA-N 458.334 3.503 0 40 JHAB Cc1ccccc1Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 9519052 RPOQPDYDYXBRLT-HNNXBMFYSA-N 494.393 3.804 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)cc2)cc1 9637604 CHQQUYGJSRWVJB-UHFFFAOYSA-N 478.549 3.777 0 40 JHAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)c1cccc(N2CCCC2=O)c1 9691422 YPBUEUDIHBEAHE-NDEPHWFRSA-N 467.525 3.686 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O 9762427 NGIJPBBLHNCSQN-QFIPXVFZSA-N 483.568 3.870 0 40 JHAB Cc1sc2nc(COC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)nc(N)c2c1C 9869796 OQQGJEBNTAYTGI-UHFFFAOYSA-N 482.587 3.726 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 9963868 YFGVMWNRQAHTOE-UHFFFAOYSA-N 466.969 3.707 0 40 JHAB Cc1nc(NC(=S)NC(=O)COc2ccc(Br)cc2)ccc1Br 10035166 LXYQYNPESDWVBA-UHFFFAOYSA-N 459.163 3.807 0 40 JHAB O=C(CCSc1nnc(-c2ccncc2)n1-c1ccccc1)NC(=O)NCc1ccccc1 10341157 URJOVJNPYAKRFF-UHFFFAOYSA-N 458.547 3.838 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1 11481905 VIGVCLKKJDGSEY-UHFFFAOYSA-N 497.773 3.866 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C(F)(F)F)c3)[C@H](C)C(=O)NC(C)(C)C)n2)o1 12476501 HTGMCQHIAXPDPB-CQSZACIVSA-N 478.475 3.597 0 40 JHAB CCc1cc2c(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)ncnc2s1 12533057 HPKRANNARSOUKU-UHFFFAOYSA-N 450.611 3.543 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC(=O)N4)n2C[C@H]2CCCO2)cc1 12593567 DMBNPDMUZDRYRK-HXUWFJFHSA-N 478.574 3.992 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1 12754393 ZTMBYMBBCXUVMD-OAHLLOKOSA-N 452.960 3.929 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(F)cc4Br)CC3)n2)cc1 12764056 LUDUZYADSCBNHK-UHFFFAOYSA-N 459.319 3.905 0 40 JHAB Cc1ccccc1CN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 12913252 SAQUACKKVBBJSQ-UHFFFAOYSA-N 492.597 3.557 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 12943640 YHEZRBRTXIGWOT-UHFFFAOYSA-N 496.629 3.713 0 40 JHAB C[C@H](C(=O)Nc1ccc(Br)cc1Br)N1CCN(C(=O)c2ccco2)CC1 14183816 SCSNTYZHEGIVBA-GFCCVEGCSA-N 485.176 3.590 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c1 15180271 LDEZIHHXRFGSAT-UHFFFAOYSA-N 451.633 3.557 0 40 JHAB O=C(Nc1ccnn1Cc1ccc(C(F)(F)F)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 16700661 CHTDOHXUZJUKPT-MRXNPFEDSA-N 486.450 3.713 0 40 JHAB O=C(O[C@@H](C(=O)N1CCCCC1)c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 17711870 NPOJGCIXGWVVSO-HSZRJFAPSA-N 452.526 3.975 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18032206 PXFNDJTZMNCQRG-SALAOISXSA-N 479.532 3.922 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1C 19859902 DJDOBLNVVNJFPD-INIZCTEOSA-N 464.971 3.616 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 20006787 KFZGKYULZVGQBP-NRFANRHFSA-N 472.994 3.863 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1C 20008550 NOJNSNCHDGTYCD-QFIPXVFZSA-N 472.994 3.863 0 40 JHAB COc1ccc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 20485976 VJOLBXVNZUXYTR-INIZCTEOSA-N 464.609 3.998 0 40 JHAB COc1ccc(CN(C)CC(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)c(OC)c1 22240870 DIOFHTGMFWONHI-UHFFFAOYSA-N 457.552 3.915 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1 22271234 WAHITEYOCPXJSP-HSZRJFAPSA-N 472.994 3.945 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)cc1 22517157 KLNPGWYCMTTWFN-RUZDIDTESA-N 499.608 3.757 0 40 JHAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3c(C)nc(-c4ccco4)nc3SC)nc(N)c12 22829879 UVKAGHPNSHWTGW-UHFFFAOYSA-N 483.506 3.727 0 40 JHAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3Cl)o2)c(=O)[nH]c1=O 23077984 HSVXJVOXKHYQJU-UHFFFAOYSA-N 494.935 3.526 0 40 JHAB COCCNS(=O)(=O)c1cc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)ccc1OC 24385197 JXZZJKWKQKITBU-GOSISDBHSA-N 489.619 3.597 0 40 JHAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)C1=NN(c2ccccc2)C(=O)CC1 25559573 TXVQYQCSJIYHGD-UHFFFAOYSA-N 461.547 3.768 0 40 JHAB O=C(Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 29675887 VWQPRPXUDZDBRE-UHFFFAOYSA-N 483.385 3.705 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(COc3ccc(C)cc3)o1)CC2 31621341 GZPGPVQOHQRQPW-UHFFFAOYSA-N 455.536 3.651 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)c(C)c1 32615571 FWECKUVLVUCXBY-UHFFFAOYSA-N 489.601 3.921 0 40 JHAB Cc1nc(CN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccc(F)cc2)cs1 32935199 BNLWNGPYVMTCHC-MRXNPFEDSA-N 467.522 3.948 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccccc1Cl 32937827 UJELLOURHIUTSN-OPAMFIHVSA-N 478.014 3.967 0 40 JHAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)ccc1OCC(C)C 32992609 GOHIUONQWNUUAI-UHFFFAOYSA-N 474.623 3.802 0 40 JHAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 33937358 SMKSHAPFFYGIPR-ZDXQCDESSA-N 480.613 3.524 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CCC[C@H](C(=O)N4CCOCC4)C3)ccc21 34894764 BVIWZKHWNYMUSK-UXHICEINSA-N 462.594 3.712 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(=O)c3cccs3)CC2)c1 35392682 ZBOAGNRBSHPRSA-UHFFFAOYSA-N 462.575 3.705 0 40 JHAB Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)NCc4ccccc4)nc23)c1C 35425284 ZWOGTTLLFVHQCE-UHFFFAOYSA-N 453.502 3.770 0 40 JHAB O=C1CN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)c2ccccc2N1 35476018 RBXULIURFBFHRA-UHFFFAOYSA-N 498.358 3.610 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccccc3)n2)cc1 35682974 PMNJGPTUGGFYOZ-FQEVSTJZSA-N 490.585 3.705 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccccc1 59246143 OMUSDLCGRZTYED-UWXJSXIPSA-N 499.592 3.595 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](Cc1ccccc1)CN1CCCCC1 62626249 HCCGTYBIRMCBQZ-HXUWFJFHSA-N 488.558 3.906 0 40 JHAB CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986274 DYVFONZETJVZJT-QHCPKHFHSA-N 452.532 3.853 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N[C@H](C)c4ccc(OC)cc4)ccn3n2)cc1 67261262 PBGFGWSCZICGRI-GOSISDBHSA-N 460.534 3.838 0 40 JHAB NC(=O)c1ccccc1NC(=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 102980349 HQNHPBCBHFGHNN-BVAGGSTKSA-N 492.487 3.857 0 40 JHAB CC[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)C(C)C 104185875 QYIURQHUQVHWLF-NLRMOEKGSA-N 482.687 3.900 0 40 JHAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1 109475893 RDEPPTKSNLZBQM-UHFFFAOYSA-N 452.580 3.975 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222940208 AZQIQLGPVJOHLM-HXUWFJFHSA-N 497.592 3.574 0 40 JHAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223071331 WSUDPFFZRFNRKW-VGOFRKELSA-N 472.607 3.759 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)cc1 223250695 XWZWUIVNAJJAKP-DHIUTWEWSA-N 463.607 3.583 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1C(C)C 223308665 RQKKFLZKJRWTOI-IBGZPJMESA-N 474.623 3.947 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1 225096172 CTPNRCMFXAGUPW-UHFFFAOYSA-N 450.576 3.908 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225221315 QSSDOQAKYNUXKL-VQTJNVASSA-N 491.629 3.541 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(Cl)cc3F)CC2)cc1 225274294 WKWFCNSIMRMLEV-UHFFFAOYSA-N 456.992 3.554 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cc1N1C(=O)CCC1=O 225650396 SNUWJGSVNYFOMW-LJQANCHMSA-N 484.574 3.854 0 40 JHAB O=C(NCCSC1CCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 225789954 QYPSIBHTIXYCHQ-UHFFFAOYSA-N 489.501 3.783 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)c1 248272791 QVXXJVBSOVGTHV-GSPCLOLRSA-N 460.530 3.834 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCN(C(C)=O)[C@H](c3ccc(C(F)(F)F)cc3)C2)c1 257241933 IAGQTSVROCHNKR-QFIPXVFZSA-N 492.498 3.516 0 40 JHAB CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C\C(=O)O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 299815997 NGGMYCMLYOUNGM-SKZNFRRLSA-N 458.551 3.915 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2Cl)c1 408602019 BSFOVIWSZUZJPB-UHFFFAOYSA-N 484.965 3.892 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)cc3)C(=O)[C@H]12 408656022 FDHWVWLDNDAIDE-ZKZIVCHGSA-N 458.514 3.801 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1 408659408 JMCKMOLLLLHCSF-USCONSEESA-N 492.528 3.584 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408662962 NASVMJHLMAMOTA-OFAXGOBFSA-N 488.540 3.808 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1 408663079 KWGYEBMUGCEFGA-UHFFFAOYSA-N 486.521 3.561 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2CC)cc1 409348688 SBEUOMSKCQMOLV-UHFFFAOYSA-N 481.578 3.695 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 409390616 KPUFLTVIFAVOEQ-JTQLQIEISA-N 466.865 3.682 0 40 JHAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)C1 511903880 UAQHYSXYPRDYNN-KRWDZBQOSA-N 468.504 3.763 0 40 JHAB COc1cc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1cccn1 585281630 NOQHWQNJHSZBJJ-MUUNZHRXSA-N 495.620 3.538 0 40 JHAB Cc1cc2c(cc1CN1CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC1)OCO2 643569273 ACSSQCILMQGWAB-UHFFFAOYSA-N 461.518 3.878 0 40 JHAB CCN(CCO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC(C)C)CCOCCO2 643579865 IMLGIXYBVHZAIE-UHFFFAOYSA-N 454.611 3.599 0 40 JHAB O=C(Nc1cccc(Cc2nn[nH]n2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 1638549721 XBXSDLBWWCLSJU-OAHLLOKOSA-N 459.337 3.588 0 40 JHAB O=C1CN2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1 1772594812 YQLXBDJBSNIQMV-NRFANRHFSA-N 498.004 3.713 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)CCc5ccccc5)CC4)nc32)c1 1324552 UAJFWDLDOOBGQN-UHFFFAOYSA-N 470.577 3.519 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)c1ccc(F)cc1 3245992 MTMBMPCPXXVMSS-UHFFFAOYSA-N 469.490 3.625 0 40 JHAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccccc1OC(F)F 3284033 GIQKZNFQYGQRNC-UHFFFAOYSA-N 451.429 3.722 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3nc(-c4ccccc4)cs3)ccc12 3290061 LUXMLEURWNSIMA-UHFFFAOYSA-N 450.472 3.786 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c1 4083388 RIAKQKWUFTXBRX-DEOSSOPVSA-N 460.534 3.546 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 4399692 HRLUOUYAVKQDOV-DHLKQENFSA-N 481.593 3.516 0 40 JHAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)cc1 4410796 LJQBCFIGATYATE-DEOSSOPVSA-N 496.564 3.988 0 40 JHAB CCCCOP(=O)(OCCCC)[C@H](C(=O)OCC)[C@@H](CC(=O)OCC)C(=O)OCC 4691830 XYVXSOAHUVDNBQ-AEFFLSMTSA-N 452.481 3.877 0 40 JHAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O 6190422 BEEXNHKSFKFVRZ-DHIUTWEWSA-N 483.609 3.718 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1ccc2c(c1)OCO2 6348609 JLXWVIUZQVTKNB-OAQYLSRUSA-N 465.531 3.979 0 40 JHAB COc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 8677638 XVRPAZVOFWJMRS-SFHVURJKSA-N 462.955 3.560 0 40 JHAB CCOc1ccc(C(=O)N[C@H](C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)C(C)C)cc1 8824975 DGBSADCGXFRZNB-FCHUYYIVSA-N 452.530 3.618 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 8826250 KWTJGPOOEKANCC-HXUWFJFHSA-N 498.649 3.609 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C)c1 8862018 ZJKVBDUZLHIJPU-UHFFFAOYSA-N 483.575 3.631 0 40 JHAB COc1ccc(C(=O)Oc2ccc([C@@H]3NC(=O)c4c(sc5c4CCN(C)C5)N3)cc2OC)cc1 8874816 WODSAWJZCKLHCI-JOCHJYFZSA-N 479.558 3.827 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nn(-c3ccc(OCC)cc3)ccc2=O)sc2c1CCC2 8917686 OSNMGYFIMVTEAY-UHFFFAOYSA-N 453.520 3.610 0 40 JHAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCN3CCCC3=O)c2)cc1 9119965 JSUWEPNNCKYVLQ-UHFFFAOYSA-N 471.623 3.881 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c1 9222742 FVZZKSDTVPTWBA-QFIPXVFZSA-N 450.516 3.643 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)ccn3n2)cc1 9321244 RZXJZQNTKCFBGU-UHFFFAOYSA-N 450.926 3.574 0 40 JHAB CC(C)NC(=O)CNC(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 9337360 HYGGKKXBLIXZOY-UHFFFAOYSA-N 457.581 3.807 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)cc1 9442576 OLIUVDGNDDXGAZ-UHFFFAOYSA-N 456.882 3.566 0 40 JHAB CN(Cc1ccsc1)C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9619444 FFDKNNUEFQXGKH-UHFFFAOYSA-N 465.622 3.815 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)CC1=O 9670976 TUIVOSNCJASLRJ-AWEZNQCLSA-N 459.428 3.676 0 40 JHAB O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9698756 OMYBRBMGUXSRQL-OAHLLOKOSA-N 474.945 3.939 0 40 JHAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1)c1ccccc1 9717144 JFVNKLIPTJIUKN-LJQANCHMSA-N 465.575 3.815 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2-n2cccc2)c1 9738625 FEGQRHNEVGFLRB-UHFFFAOYSA-N 462.535 3.756 0 40 JHAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCC2 9745849 YZZYFONVIKYWSP-UHFFFAOYSA-N 455.411 3.721 0 40 JHAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 9952980 YFOINSYMMFGTRW-MGPUTAFESA-N 468.535 3.538 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314443 KPNWJQBUDJHRGE-UHFFFAOYSA-N 470.503 3.544 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2I)[nH]1 10475502 QDYJPBREDZOQHT-UHFFFAOYSA-N 466.304 3.816 0 40 JHAB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC(C)(C)N1 10813455 KXCXSUMMHFVHBG-UHFFFAOYSA-N 476.470 3.820 0 40 JHAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1 12517570 ZAFHOHDAEAZUTI-MRXNPFEDSA-N 457.003 3.627 0 40 JHAB C[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)NC(=O)NC(C)(C)C 12527141 IRJFYDPGCSJPGH-ZDUSSCGKSA-N 450.996 3.626 0 40 JHAB Cc1ccc(=O)n([C@@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1 12630589 PVIBWIWZVVZOTO-VWLOTQADSA-N 461.537 3.685 0 40 JHAB O=C(COc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12695470 USZRCLFVDWXGAS-UHFFFAOYSA-N 453.358 3.641 0 40 JHAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1OC 12710636 KRMINSCHTDIFRT-FQEVSTJZSA-N 492.576 3.826 0 40 JHAB COC(=O)C[C@@H](NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1)c1ccc(Br)cc1 12767308 UDILRMRWDUBICF-QGZVFWFLSA-N 461.291 3.512 0 40 JHAB CCOc1cc2c(cc1NC(=O)CCn1cnc3ccc(Br)cc3c1=O)O[C@H](C)C2 12805853 AKTMHPWWVBBCRQ-CYBMUJFWSA-N 472.339 3.910 0 40 JHAB Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccc5c(c4)OCO5)c12)OC(C)(C)CC3 12887716 RVYNNDWUTMMVHX-UHFFFAOYSA-N 451.475 3.629 0 40 JHAB biogenic O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1nc2ccccc2c(=O)n1Cc1ccco1 12893746 DWQAVOZBOMHOLG-UHFFFAOYSA-N 474.469 3.515 0 40 JHAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12993121 ZJWKAHCUOOSKHF-DEOSSOPVSA-N 480.586 3.544 0 40 JHAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13121104 HKBRDFKFOKNJDO-UHFFFAOYSA-N 454.578 3.608 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 13121408 INKNMKBULGNCMM-HTAPYJJXSA-N 494.617 3.999 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1 13148337 RBXHLBOOCDIZHK-RPHSKFLZSA-N 451.957 3.830 0 40 JHAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1Br 13575770 NMLDZCPCZJPNOO-ODLFYWEKSA-N 496.317 3.961 0 40 JHAB CCSc1nnc(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)s1 13579856 WUBVTWZSSCIBOB-HUUCEWRRSA-N 460.606 3.837 0 40 JHAB COc1ccc2nc(N(Cc3ccccc3)C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)sc2c1 13790909 NOGSVTXIAXIRHD-QGZVFWFLSA-N 459.593 3.510 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 15391001 YIVFFOGQRLPKRO-INIZCTEOSA-N 452.960 3.929 0 40 JHAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)N(CC)CC(=O)Nc2cccc(OC)c2)c1 16044123 CGZLJARSFVYFNL-UHFFFAOYSA-N 475.611 3.607 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1 20016390 SKKAMOLDEGAAFI-LLVKDONJSA-N 482.967 3.655 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20020841 NTCYJOKMWOFEDF-OAHLLOKOSA-N 469.401 3.784 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 20021892 JEPWEYAQGSVQEF-LJQANCHMSA-N 468.575 3.738 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccc(Cl)cc1 20308319 KRPXZPXDLZYIGI-JOCHJYFZSA-N 468.937 3.723 0 40 JHAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 20492841 PJYNILUBKWSKSI-UHFFFAOYSA-N 457.939 3.894 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)Nc1ccccc1 20574232 LVFPPQWCZRWXAG-DEOSSOPVSA-N 465.481 3.883 0 40 JHAB COc1cc(NC(=O)c2cc3ccccc3nc2C2=NC(=O)[C@](C)(C(C)C)N2)cc(OC)c1OC 20647729 DGEXIOHGGPPWTB-SANMLTNESA-N 476.533 3.804 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)c3ccc(Br)cc3)CC2)c(C)c1 21548646 XAAIAKVLPKHWRQ-UHFFFAOYSA-N 465.413 3.645 0 40 JHAB O=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31809480 OUDBMHSUTCCIMZ-DEOSSOPVSA-N 480.952 3.783 0 40 JHAB CC(C)(C)c1ccc(-c2nnc(SCCC(=O)N3CCN(c4ncccn4)CC3)o2)cc1 32777195 MIMMHDDTTFQTKQ-UHFFFAOYSA-N 452.584 3.655 0 40 JHAB Cc1nc2c3ccccc3nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)n2n1 32871545 QZWLIMYUFLBHDH-UHFFFAOYSA-N 484.467 3.916 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3CCN(C(=O)c4cccs4)CC3)[C@@H](c3ccco3)C2)cc1 35392593 QSQCOSWNSVHRJR-OAQYLSRUSA-N 462.575 3.785 0 40 JHAB COc1cc(CNC(=O)c2cc(S(=O)(=O)N(C)C(C)C)ccc2Cl)ccc1OC(F)F 39980598 LKUMTZDAKXXQFW-UHFFFAOYSA-N 476.929 3.909 0 40 JHAB CCCn1c(-c2cccc(C)c2)nnc1S(=O)(=O)CC(=O)N[C@H](C)c1ccc(F)cc1F 40152144 VHOZGUUUWGSSLM-OAHLLOKOSA-N 462.522 3.593 0 40 JHAB COc1cccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccccc4OC)c3n2)c1 40485215 BYCZDWGLWSGQFH-UHFFFAOYSA-N 454.486 3.972 0 40 JHAB C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 58157432 ODMUHLLGFBKAMT-VQTJNVASSA-N 473.568 3.544 0 40 JHAB CCOC(=O)c1c(-c2ccc(Br)cc2)cn2c(=O)/c(=C3\C=CC=CN3C)sc12 58159728 RBLGJIDQHHELFO-VLGSPTGOSA-N 457.349 3.810 0 40 JHAB COc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985872 FIWYONUHHFPFMG-DEOSSOPVSA-N 466.559 3.585 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1 64985910 VPYBOYYZQMDHGG-DEOSSOPVSA-N 480.542 3.670 0 40 JHAB COc1cc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)cc(OC)c1OC 65113414 PZYISIVGQYBZAE-UHFFFAOYSA-N 474.517 3.864 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccccc1F)C(C)C 72191914 CLOIIVGTPKYNIB-INIZCTEOSA-N 462.576 3.752 0 40 JHAB Cn1c(=O)n(C)c2cc([C@H]3c4c(c5ccccc5oc4=O)O[C@H]3C(=O)Nc3ccccc3)ccc21 96115731 GZWLAXHCRPRJNW-XUZZJYLKSA-N 467.481 3.515 0 40 JHAB biogenic O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O)C1CCCCC1 100080737 ZSTQIQZFCZVEEE-JVSBHGNQSA-N 494.419 3.572 0 40 JHAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC(c3nc(-c4ccc(F)cc4)no3)CC1)C(=O)C2 100447852 UCOHSNXSBGLNLD-GAJHUEQPSA-N 461.559 3.780 0 40 JHAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3nc(-c4ccccc4)cs3)CC1)C(=O)C2 102450405 REJUJMJQTXLHMH-JPYJTQIMSA-N 459.637 3.657 0 40 JHAB CC(C)Oc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc1 102752714 CFNNVLGMYNIWNT-NLOUDPMVSA-N 455.477 3.839 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222723604 YTXFQXXFKMLNJL-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N(CC)CC)cc3)cc2)CC1 222885596 GOEASIUTQLXYCQ-UHFFFAOYSA-N 472.607 3.883 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1cccc(Br)c1 223518306 HWCQOWBRJDQNDM-UHFFFAOYSA-N 477.380 3.564 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223577031 NGYHWQBXGUOYLK-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB COc1ccc(-c2noc(CNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n2)cc1OC 223631421 XEGUVEUAFULNRT-UHFFFAOYSA-N 458.323 3.680 0 40 JHAB CN(CC(=O)NCCOc1ccccc1C(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1 223719964 NBUZIEOGTIUBPV-UHFFFAOYSA-N 454.592 3.953 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 223891861 MYVZSMMCOZRMDU-INIZCTEOSA-N 450.988 3.768 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 224027355 VNPTXZIYBBGANB-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 224362891 WRZLBKSZWNHDAJ-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB CN(c1ccc(Cl)c(C(=O)NCc2cccc(CN3CCCCC3)c2)c1)S(C)(=O)=O 224694654 QCINVIHUYJTMBV-UHFFFAOYSA-N 450.004 3.652 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 224932641 KSVKGJWWFBFWAL-DEOSSOPVSA-N 472.582 3.671 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCS/C1=C/c1csc(-c2cccnc2)n1)C1CCCCC1 225260567 NPORZKJRDZAQGK-UDWIEESQSA-N 478.665 3.673 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2O1 225589199 IUMYCFIKEXRJKU-XLIONFOSSA-N 488.606 3.811 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2 225834399 JHSKMBYORVUWKF-UHFFFAOYSA-N 499.054 3.707 0 40 JHAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992094 SHIPFVVODLYQTD-UHFFFAOYSA-N 455.628 3.900 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccccc3)sc2c1 257209577 BQXPTURCNWXLIX-VXKWHMMOSA-N 491.617 3.849 0 40 JHAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN(C)Cc1cccnc1 257215711 CRHMANKKTILNRF-DYXRGMLLSA-N 474.649 3.905 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260865810 CRJQPZVWMPPZNU-OALUTQOASA-N 494.057 3.746 0 40 JHAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(CC)c(=O)n2CC 408543747 PXUTZYYUVJKWMB-UHFFFAOYSA-N 464.595 3.776 0 40 JHAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)NCc4ccccc4)cc3)C2)cc1 408575707 FLWPIFIXHAQNLD-DEOSSOPVSA-N 485.584 3.614 0 40 JHAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1 408594786 PHIZJNBVWTYFBZ-AWEZNQCLSA-N 455.374 3.789 0 40 JHAB COC[C@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408619130 MIHBDNWDPCDAMA-IBGZPJMESA-N 468.575 3.855 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)CC1=O 408642683 PLHLQPUEAQJMCY-OXDYASEESA-N 496.563 3.759 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4Cl)c3)C(=O)[C@H]12 408661999 MRDXUDZJVMKGCW-WUVXFVIISA-N 464.905 3.837 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)c(C)c1 408664211 OCJNCHOVJCEVGD-GMOOFBKXSA-N 496.563 3.819 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408670752 YBKVWMJNIFIRDQ-DBVUQKKJSA-N 464.518 3.806 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2c(F)cccc2Cl)cc1 409007684 YWPUEYSMLOKKPL-UHFFFAOYSA-N 461.946 3.690 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1 409111101 BQPSTJKQJSCCTE-UHFFFAOYSA-N 467.547 3.878 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccccc1 409144571 KNUPHXSHLUBCGC-HXUWFJFHSA-N 497.592 3.593 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409248275 OWNAHLMLRWOZIB-LICLKQGHSA-N 488.338 3.696 0 40 JHAB Cn1nccc1CCC(=O)N1CCC2(CCCCCCOc3ccccc3C(=O)NC2)CC1 643558454 NMVSRTJABPTXER-UHFFFAOYSA-N 452.599 3.734 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2c1 911436 PYLPRBZECFCUPR-VWLOTQADSA-N 482.519 3.863 0 40 JHAB Cn1cc(Br)c(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)n1 2778639 UZUROBCZNYQKCI-UHFFFAOYSA-N 454.678 3.749 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 3084261 RMRBZFUBBAAEPV-GOSISDBHSA-N 454.548 3.777 0 40 JHAB Cc1ccc2nc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)sc2c1 3224379 NPMVTVNXSMMAAB-UHFFFAOYSA-N 473.576 3.575 0 40 JHAB COc1cc(CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc(OC)c1OC 3316788 ZQPBBLFNQBXROT-UHFFFAOYSA-N 466.328 3.898 0 40 JHAB COc1ccc(C[C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccccc4)c3C)C2=O)cc1OC 3486946 RCXXEYAATWDOAH-MUUNZHRXSA-N 489.572 3.906 0 40 JHAB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(OC(F)(F)F)cc4)c(=O)n2C3)CC1 5415848 VBDJHHDELIKJQO-PKOBYXMFSA-N 475.511 3.844 0 40 JHAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cn4c(C)cc(C)nc4n3)o2)c1 8725458 SASKBMNFBCBVTG-UHFFFAOYSA-N 472.596 3.719 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)ccc1Br 8941922 AIEBWPDACAULKF-UHFFFAOYSA-N 496.408 3.621 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(CN2CCCC2)n1Cc1ccccc1 9254195 RPQUDWAIDUYPQM-IBGZPJMESA-N 490.633 3.778 0 40 JHAB O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2ccc3c(c2)OCO3)C1)Nc1ccc2c(c1)OCO2 9283027 NUJYEAKTKTZCAR-HZPDHXFCSA-N 468.510 3.894 0 40 JHAB COc1cc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)ccc1OC(F)F 9285684 OKMSSGJUHAIPPK-CSKARUKUSA-N 457.437 3.872 0 40 JHAB CC[C@H](C)OC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)O[C@@H](C)CC)cc2)cc1 9310644 LMTSWISBFSIESE-ROUUACIJSA-N 478.563 3.960 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(OC)cc4)n3n2)cc1 9415187 ZNGPGVIYGDVNQO-UHFFFAOYSA-N 463.519 3.707 0 40 JHAB CCOC(=O)N1CCN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2cccc(OC)c2)CC1 9418721 PVSBEEHMRLMMIN-UHFFFAOYSA-N 499.951 3.835 0 40 JHAB COc1ccc(/C=C/C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1OC 9568961 ICFJCVNOPIRFGP-ONNFQVAWSA-N 452.511 3.986 0 40 JHAB COc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1S(=O)(=O)N1CCCCC1 9631805 MRVCUOQASRNGPZ-QHCPKHFHSA-N 487.622 3.571 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9664774 BIHBXYABNPNULG-SFHVURJKSA-N 471.362 3.637 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)[C@@H]1CCS(=O)(=O)C1 9703767 MPVCTDZHNQCXPV-QFBILLFUSA-N 456.004 3.509 0 40 JHAB CCOc1ccc(NC(=O)/C=C/c2cc(OC)ccc2OC)cc1S(=O)(=O)N1CCCCC1 9704263 PNRHPFJHKAKUOL-MDWZMJQESA-N 474.579 3.929 0 40 JHAB Cc1ccccc1-n1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9715117 DMJUSBFHQVVMPW-UHFFFAOYSA-N 456.593 3.696 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc1 9750744 IQWLCVUFROKTBO-KRWDZBQOSA-N 493.541 3.839 0 40 JHAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9953744 RBMFAWRELGUPCO-QGZVFWFLSA-N 493.994 3.614 0 40 JHAB O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9984056 JZUIRFUMAHPYSM-UHFFFAOYSA-N 496.004 3.672 0 40 JHAB CCc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1 10273673 JZAPRVASRBUAAB-SANMLTNESA-N 460.555 3.719 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1Cl)c1c(C)cc(C)cc12 10335611 APQLEPAZRZBAQL-QFIPXVFZSA-N 456.955 3.659 0 40 JHAB O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Nc1cccc2ncccc12 10373042 HIUYAZHBABCTJH-UHFFFAOYSA-N 453.445 3.547 0 40 JHAB COc1cc(OC)c(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)cc1Cl 11604338 YQXSCFZOMTZEBJ-UHFFFAOYSA-N 451.866 3.602 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(C(F)(F)F)c(Cl)c1 11904810 UNNHPTXDKFLAGG-UHFFFAOYSA-N 496.916 3.843 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)c(C(=O)OCC)c1C 12111354 DNLFMJVGYGRLNK-UHFFFAOYSA-N 469.519 3.517 0 40 JHAB COc1ccc(Nc2ccc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 12641223 MZOJVUIOQVNWKD-QGZVFWFLSA-N 497.573 3.906 0 40 JHAB COc1cccc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 12647845 QZBZLPMHQWDVRH-XLIONFOSSA-N 485.631 3.674 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(F)cc1 12710754 RRGHLMJFWVMBBS-UHFFFAOYSA-N 454.502 3.772 0 40 JHAB O=C(COc1ccc(F)cc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12772861 JZPGHLCZQZRAFL-UHFFFAOYSA-N 464.419 3.618 0 40 JHAB COc1ccc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)cc1S(=O)(=O)N(C)C 12796120 XJFYSVQCYMNLHU-XMMPIXPASA-N 485.631 3.593 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC(C)C 12888035 ALWBDCLBXYNIGT-VYRLLOQTSA-N 472.589 3.693 0 40 JHAB biogenic Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCNC(=O)c1ccc(Cl)cc1 12910711 KOJFYZUSSVSNLR-UHFFFAOYSA-N 466.763 3.628 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@@H](C)Sc4ccccc43)CC2)cc1 13037919 YVHHMXXGOONBET-HXUWFJFHSA-N 487.691 3.863 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc(C(=O)O)cc2)C(=O)N[C@H]1c1ccc(Br)cc1 13075578 SXLDNVUWFVUBMB-IBGZPJMESA-N 489.322 3.882 0 40 JHAB O=C(c1ccco1)N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1 13150894 GWNRIUBPBWOQGT-JOCHJYFZSA-N 462.941 3.515 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)cc2c1 13496093 LHCSBGQBBLYVBR-VWLOTQADSA-N 472.593 3.977 0 40 JHAB Fc1ccc(N2CCN([C@@H](c3ccc(Cl)cc3)c3nnnn3C[C@H]3CCCO3)CC2)cc1 13504408 CQIUENRFABVTOC-YADHBBJMSA-N 456.953 3.556 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13506970 WTMCDVYWOGFUGR-VWLOTQADSA-N 493.535 3.990 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 13580797 WKOWYBAUQKTITR-NRFANRHFSA-N 474.598 3.716 0 40 JHAB COCCCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs/c1=N\c1ccccc1 13786550 STKHPJQYJRHGRB-VHXPQNKSSA-N 473.620 3.506 0 40 JHAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)C1 14528791 OLHRUCMWXUQEEU-CALCHBBNSA-N 494.658 3.800 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1 15244907 LSYMWYGFFUIIDZ-UHFFFAOYSA-N 470.503 3.544 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C12CC3CC(CC(C3)C1)C2 15314417 UBYAACVTDLFQOQ-MHQIZXMYSA-N 460.640 3.819 0 40 JHAB O=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 15940675 RQNMAJNUILFJDY-UHFFFAOYSA-N 486.459 3.861 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2cccs2)cc1 17043279 ZGSIPAFRDMGVRA-HXUWFJFHSA-N 477.007 3.658 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)NCCc1csc2nc(-c3ccccc3C)nn12 17136127 VZPPQSCZKJEGST-UHFFFAOYSA-N 456.593 3.913 0 40 JHAB COc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c(CSc2nccc(C)n2)cc1=O 17143989 ABWNUEUWGQFSOT-UHFFFAOYSA-N 464.469 3.905 0 40 JHAB CCN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930142 KULRAQOSXYDHOL-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB COc1ccc(CCNC(=O)C[C@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935840 KLJNNWBTNGUITD-RUZDIDTESA-N 482.602 3.815 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1C 20458185 RZHBCXUSRXCBSX-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB O=c1c2ccccc2nc(SCc2ccc(-n3cccn3)cc2)n1CCCN1CCOCC1 22356576 BMQWHZAJPPDNEO-UHFFFAOYSA-N 461.591 3.597 0 40 JHAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1OC(F)(F)F 23390183 ZKRLJOLLXDNUMP-UHFFFAOYSA-N 464.487 3.561 0 40 JHAB COc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cs2)cc1OC 23425887 WFAMXWPBDXPECB-UHFFFAOYSA-N 494.038 3.987 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 23641147 SYJISDUSOXQXNK-UHFFFAOYSA-N 483.572 3.780 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)ccc1OCC(C)C 24032311 BSAZEESCIUGZKQ-VZUCSPMQSA-N 467.566 3.653 0 40 JHAB CCOc1cc(C(=O)NCCOc2cccc3c2OC(C)(C)C3)ccc1OCC(=O)N1CCCCC1 24449499 HZHNUAHRBHODQF-UHFFFAOYSA-N 496.604 3.999 0 40 JHAB O=C(Nc1cccc(Cn2ccnc2)c1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 25182267 WRAGRWCPIQOBLG-UHFFFAOYSA-N 466.588 3.766 0 40 JHAB O=C(CN1CCN(C(=O)c2ccccc2OCc2ccc(F)cc2)CC1)N1CCCCCC1 28324968 MKZGZKBTRLJTKJ-UHFFFAOYSA-N 453.558 3.565 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1C 32640085 MZFQISLXFYZNJV-VQTJNVASSA-N 457.621 3.634 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640086 MZFQISLXFYZNJV-PMACEKPBSA-N 457.621 3.634 0 40 JHAB Cc1nc(CN2CCN(C(=O)c3ccc(C)c(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)cs1 32889075 PNXNNFOOWFFVRB-UHFFFAOYSA-N 488.610 3.658 0 40 JHAB CCc1c(C(N)=O)cnn1-c1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 32915499 MCRRKOFCPMFHAC-UHFFFAOYSA-N 457.538 3.989 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccccc3F)C2=O)o1 34793029 QIRUBDGOESLURP-UNOMPAQXSA-N 480.448 3.886 0 40 JHAB COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(F)cc2)cc1OC 35372902 TYQLCQNPTLIUHG-UHFFFAOYSA-N 470.570 3.838 0 40 JHAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 38754923 DQWVVFMGCFEZQZ-LBPRGKRZSA-N 461.321 3.738 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 38772563 VHCKXMWWTYKNLR-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB C[C@H]1CCC[C@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 38828458 GGJMTMGXIXEZGJ-HUBLWGQQSA-N 479.459 3.500 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(Br)c2)cc1C 39986186 YXUVARXAPTZVSN-UHFFFAOYSA-N 455.374 3.806 0 40 JHAB O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCC(c2nnc3ccccn23)CC1 45824856 INYCSCDPFRFYEQ-UHFFFAOYSA-N 465.513 3.545 0 40 JHAB CC[C@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC 59490165 RQMPDJCYIJSWDN-AWEZNQCLSA-N 455.374 3.568 0 40 JHAB CC(C)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1nnc(C2CCC2)s1 61720950 YTUGRLVQHOSJHR-QHCPKHFHSA-N 453.568 3.769 0 40 JHAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccccc3F)nc12 64587947 LPRUPWRHCFOIEP-UHFFFAOYSA-N 491.567 3.717 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985342 RZNYEKIDEQCTIG-OAQYLSRUSA-N 458.923 3.944 0 40 JHAB Cc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985713 IQIGJARBQFOSKV-QFIPXVFZSA-N 456.951 3.921 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317681 YUXJULJJNYCRIF-INIZCTEOSA-N 492.498 3.545 0 40 JHAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)-c1cc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc1C2 100505724 IRPBMOXTQMUNFV-HKWOHVBGSA-N 488.543 3.881 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 101467289 FCLHLNVCCVWCCO-UOGRCSNTSA-N 476.529 3.579 0 40 JHAB CCN(CC(=O)NC(C)(C)C)C(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 137294597 AEAQHSDTCXEHCH-CLOONOSVSA-N 477.671 3.653 0 40 JHAB CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1 217516244 DTOCIYNXGNLRAF-UHFFFAOYSA-N 450.557 3.525 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)Cc2ccc(OC)c(OC)c2)cc1 222730238 FHSKYIJOZXSITB-FQEVSTJZSA-N 476.573 3.989 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)N1CCOc2ccccc21 222821412 PICGQQNAQAYTBR-UHFFFAOYSA-N 484.961 3.896 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCCCOC(C)C)cc1 222961675 ICJLMLMJUHXYDV-FQEVSTJZSA-N 486.609 3.604 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCCCOC(C)C)cc1 222961720 ICJLMLMJUHXYDV-HXUWFJFHSA-N 486.609 3.604 0 40 JHAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)COc2ccccc2)cc1 223001275 HVHMBESOBITEKS-NRFANRHFSA-N 476.573 3.859 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)Oc2ccccc21 223326763 KOOPWMGBZUYEON-SBUREZEXSA-N 460.596 3.922 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224126710 HOPWXBUZJCVVHH-RUZDIDTESA-N 499.677 3.936 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224302013 MNSZOXYQBXNITJ-QFIPXVFZSA-N 494.057 3.830 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccc(C)cc32)cc1 224516978 OXBFMHPLRNFBPY-CLOONOSVSA-N 480.586 3.880 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 224522877 YTGSQUZWXHSAIL-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB CSc1cccc(N(CCCC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)c1 224804143 JRNONXKCFDPATD-UHFFFAOYSA-N 450.626 3.767 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-n1cnnc1 224863016 JSYITSOWZIYZNS-LEWJYISDSA-N 465.970 3.939 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(C)(=O)=O)ccc21 225030366 VVGFOEZYOBSYTR-UHFFFAOYSA-N 493.916 3.677 0 40 JHAB Cc1cccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)n2)c1 225752604 ZPONSHDEQGCSFJ-UHFFFAOYSA-N 492.582 3.948 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4sncc4c3)CC2)cc1Cl 226079868 SCJBYIZUAJIGGU-UHFFFAOYSA-N 465.984 3.998 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 226403181 ROLIEAZDNUADHE-QCBBPNIISA-N 482.536 3.511 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(CC(=O)Nc4ccccc4C(=O)O)[C@@H]3C[C@H]21 257269009 MOEFHCIOUQJXJU-XLRKYUMYSA-N 466.534 3.811 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc34)C2)c1 257280285 OKHWTNFXFQNDCP-NRFANRHFSA-N 473.573 3.567 0 40 JHAB COc1ccc(C2(C(=O)N3CCN(C(C)=O)C[C@@H](Cc4cnc5[nH]ccc5c4)C3)CCCC2)cc1 257309749 UCGFNWCFXAAIKM-JOCHJYFZSA-N 474.605 3.933 0 40 JHAB Cc1nc(O)nc(O)c1CC(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2 257324845 WQLAARBPRUPTDG-GHTZIAJQSA-N 487.984 3.950 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3C)C2)c1 408550583 DORVBXFZADIIBW-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 408556163 CLTIEPRIDPJKLY-UHFFFAOYSA-N 462.999 3.724 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 408615884 UDBHXJRFBUAXDA-NRFANRHFSA-N 457.530 3.612 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)cc3C2=O)no1 408654978 CEJQZDDLFAEDQX-UHFFFAOYSA-N 453.838 3.541 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408659977 LCAMFRIMUSUJDC-QGZVFWFLSA-N 470.481 3.844 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1 408663225 MHZQTYLJJPLLSB-UHFFFAOYSA-N 476.913 3.816 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@H]21 408671661 ZUECAFZRHCUGIO-RFVSGWPVSA-N 452.894 3.837 0 40 JHAB CN(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409059619 REBLCIGUYHXKBV-DHIUTWEWSA-O 465.936 3.561 0 40 JHAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(OCC)c2)C1=O 409218895 XWGCPLFJPZOMLQ-NTEUORMPSA-N 458.330 3.933 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)CC2=O)cc1 507859950 LDNBQZRDUXVZOG-OAQYLSRUSA-N 457.530 3.659 0 40 JHAB CCN1CCN(c2nc(O)cc(-c3cc4cc5c(cc4oc3=O)N(C)C(C)(C)C[C@H]5C)n2)CC1 618257171 TWTQQFIZMKAKJH-MRXNPFEDSA-N 463.582 3.820 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1F)CC2 643581758 XSESCUXTEJJRJT-REWPJTCUSA-N 461.622 3.646 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 680432 TULKMSSASUBNSW-WLJFKGHSSA-N 450.560 3.823 0 40 JHAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1 933289 FXOKUTXUCMQFTF-UHFFFAOYSA-N 480.995 3.765 0 40 JHAB COC(=O)c1oc2ccc(Br)cc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O 1074201 ZVHSHDWUCJSAFR-UHFFFAOYSA-N 485.290 3.997 0 40 JHAB COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccccc2C)cc1 1320891 SPQJELVACNXLNF-UHFFFAOYSA-N 476.514 3.664 0 40 JHAB CC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 1325365 GAWXKRYYRRGPTP-XMMPIXPASA-N 463.965 3.525 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)c1 1370628 FQLXPMYHPMADJQ-UHFFFAOYSA-N 479.537 3.872 0 40 JHAB CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F 2050091 YCKOZBZMDANQQA-IBGZPJMESA-N 474.457 3.670 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(C)ccc1C 3262033 MYRASPVVKHJWOW-GOSISDBHSA-N 485.027 3.539 0 40 JHAB CCCCOc1ccc(NC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 8444723 KMPXBUCFCLXIPS-UHFFFAOYSA-N 482.606 3.974 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCc3cnn(-c4ccccc4)c3)cc2)cc1 8725692 NBFXERKWHFASNN-UHFFFAOYSA-N 460.559 3.954 0 40 JHAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8744877 RMRLZZMZJRNBLS-INIZCTEOSA-N 463.987 3.662 0 40 JHAB COc1cc(/C=C/C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)ccc1OCc1c(C)noc1C 8901343 UNJQKKMHEITEDU-ZRDIBKRKSA-N 474.517 3.787 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 8980993 FLQAWCHEKBNYHI-UHFFFAOYSA-N 460.563 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)CC2)cc1 9126192 HOXKBFHOBBAKBW-UHFFFAOYSA-N 490.969 3.828 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 9128987 XAIVXVQJLSJABH-SFHVURJKSA-N 471.604 3.907 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 9209618 RYUSUEMTAGGEHC-YCRPNKLZSA-N 451.475 3.543 0 40 JHAB COc1cccc(-c2ccc3nnc(SCC(=O)Nc4ccc(OC)cc4OC)n3n2)c1 9241268 WACZZZROUTXPAG-UHFFFAOYSA-N 451.508 3.548 0 40 JHAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1cccs1 9313664 OWLCMGKZGJWBNQ-UHFFFAOYSA-N 498.579 3.501 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccccc3F)C2)cc1 9392353 HJAGDICLWXBHFE-JOCHJYFZSA-N 491.541 3.876 0 40 JHAB Cc1ccccc1C(=O)NCCn1cc(SCC(=O)NC[C@@H]2CCCO2)c2ccccc21 9394475 OCQNSAOWOJUBFF-IBGZPJMESA-N 451.592 3.767 0 40 JHAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)[C@@H]1CC(=O)N(c2ccccc2)C1 9517866 AEXFFWCPWVGYEN-QGZVFWFLSA-N 493.614 3.601 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1cccc(OC)c1)SCC2 9603012 WGSZBAZOTNMKCO-UHFFFAOYSA-N 497.598 3.797 0 40 JHAB Cc1oc2cc(O[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1c(F)cccc1Cl 9603499 SXFJYQCBZNGRDM-KGLIPLIRSA-N 493.940 3.632 0 40 JHAB Cc1cc(N2CCN(CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)CC2)nc(C(C)C)n1 9781864 YGNPOVHJHJSNMV-HHHXNRCGSA-N 472.593 3.608 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2ncccc2c(=O)n1-c1cccc(OC)c1 9830397 PCGSDLFFANAOAC-UHFFFAOYSA-N 462.531 3.919 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cc(-c4cccs4)nn3-c3ccccc3)nc2c1 9832174 JWUWLWFYHMOREP-UHFFFAOYSA-N 486.509 3.981 0 40 JHAB CC(C)Cn1c(SCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)nnc1N1CCOCC1 9864434 ZGQALIGTVJTZTB-UHFFFAOYSA-N 472.596 3.621 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 9865280 YGQVQUNITDVLQK-UHFFFAOYSA-N 495.586 3.829 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 10037249 PGAHZGUAGFMAQT-UHFFFAOYSA-N 478.622 3.808 0 40 JHAB CC[C@@]1(C)NC(=O)N(CC(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1=O 10109391 QPTVQOFLUMUBPI-MZNJEOGPSA-N 452.942 3.790 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2c(Cl)cc(C)nc2Cl)c1 10214362 NQNNNTYCAIDKNJ-UHFFFAOYSA-N 460.383 3.917 0 40 JHAB CC(=O)N1c2ccc(C)cc2[C@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@H]1C 10383819 UCBWXRMQTAWQGL-FQRUVTKNSA-N 476.621 3.720 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 11366520 BBFBEMVPMSIKRJ-IBGZPJMESA-N 458.536 3.529 0 40 JHAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Br)ccc21 11617070 MIHFDCRZWKHDIL-LSDHQDQOSA-N 494.436 3.918 0 40 JHAB CC[C@H](CNC(=O)[C@H](C)Sc1nnc2n(CCCOC)c(=O)c3ccccc3n12)c1ccccc1 12553066 YCOBDLQZSKLGPI-RBUKOAKNSA-N 493.633 3.871 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)C1=O 12622186 ZSIJDKSYAXACTN-JYFHCDHNSA-N 474.586 3.584 0 40 JHAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)cc2C[C@@H]1C 12649939 QZHALRNVPDCGKX-INIZCTEOSA-N 498.630 3.745 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccccc1I 12769786 UDNSBEBOJBWLJH-UHFFFAOYSA-N 479.343 3.970 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1 12783833 OGVPRHDCVMXZKO-FQEVSTJZSA-N 473.558 3.910 0 40 JHAB COc1cccc([C@@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 12807371 NLASDQBZSFCURN-DHIUTWEWSA-N 494.057 3.605 0 40 JHAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1=O 12912044 MKGLOCZYPCTFCK-GDLZYMKVSA-N 498.583 3.763 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 12914429 UJLDJVVJRNBLFL-UHFFFAOYSA-N 475.574 4.000 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13023423 GVUNBSJFNHLPEO-AREMUKBSSA-N 484.604 3.944 0 40 JHAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)c(=S)[nH]2)cc1 13097649 NDTPMHNVZWCYRO-UHFFFAOYSA-N 483.663 3.759 0 40 JHAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13164016 SHIYUYCFMIYVFX-QFIPXVFZSA-N 462.015 3.691 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494712 JXPFMFLIERIBJR-QHCPKHFHSA-N 488.592 3.848 0 40 JHAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 13500129 NOEIDMSLEKPTEP-HSZRJFAPSA-N 495.672 3.644 0 40 JHAB CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]12 13719824 VNOWCQLTELBJEK-IDCDSMMUSA-N 494.526 3.515 0 40 JHAB O=S(=O)(c1cccc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1)N1CCOCC1 14129155 IYEIVXQMTGKMSF-LJQANCHMSA-N 457.621 3.697 0 40 JHAB C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1 14182984 XJZXRYVADXMRDC-DGOSOICDSA-N 468.497 3.968 0 40 JHAB CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)CC)CC2)c1 14271710 PCIBBYONHFKNOS-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1 14391207 CASWTLXFOGXGSH-CQSZACIVSA-N 469.376 3.866 0 40 JHAB CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccc(OC)cc1 14677825 BXRFNAODEIJGRE-UHFFFAOYSA-N 471.608 3.744 0 40 JHAB COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1 15231189 FLNAURIRAWXOIY-KGENOOAVSA-N 472.453 3.639 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)cc1 17135737 WAKJDAVNNQECAJ-UHFFFAOYSA-N 483.532 3.953 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)[C@]12CCC(=O)N1c1ccccc1S2 17578773 NVQYMDHZFSXPIE-HSZRJFAPSA-N 489.619 3.683 0 40 JHAB CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC)c3)c3ccccc23)cc1 17824435 YCSVAODPTCHLRR-UHFFFAOYSA-N 461.547 3.617 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 18046919 MHBFKRQDWBGYLT-LJQANCHMSA-N 498.605 3.515 0 40 JHAB Nc1nc(N2CCCCC2)nc2c1[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 19819907 LSTZOARMSKAJED-LLVKDONJSA-N 468.867 3.786 0 40 JHAB COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 20528768 KOVIWMUVYASZQZ-UHFFFAOYSA-N 486.288 3.921 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c1nc1ccccc12 20675402 UVYZFAKDOYLSQY-YADHBBJMSA-N 451.523 3.969 0 40 JHAB CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 20760189 XDVGEPILKNMMNB-MTBINSJKSA-N 490.563 3.766 0 40 JHAB biogenic Cc1cc(C)nc(SCC(=O)OCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)n1 21735522 NLAFPBODFUUJMJ-QHCPKHFHSA-N 475.998 3.879 0 40 JHAB Cc1[nH]c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(C)c1C(=O)OC(C)C 22306389 GXBHKWADAVSHGZ-UHFFFAOYSA-N 493.442 3.592 0 40 JHAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)nc2scc(-c3ccccc3)c12 22784075 MAOSLAIUIWUSPH-UHFFFAOYSA-N 458.587 3.904 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(C)cc4)no3)c2=O)cc1 23126296 VJQGOPOTZIJMLG-UHFFFAOYSA-N 458.474 3.689 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N1CCC(c2nc3ccccc3s2)CC1 23982725 UUHBZXSORSTDTG-NRFANRHFSA-N 487.585 3.647 0 40 JHAB CCOC(=O)N1CCC(NC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)CC1 27022866 DQRYQYJXKMLBOF-XMHGGMMESA-N 460.527 3.708 0 40 JHAB Cc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1 27234631 XHFKOLZTXJTITK-UHFFFAOYSA-N 453.486 3.783 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 28208550 YFXZXFZFGRFSCQ-UHFFFAOYSA-N 458.580 3.999 0 40 JHAB O=C1c2cc(Br)cc(Br)c2OCC1(CN1CCCC1)CN1CCCC1 28630365 LCUGUZZATMBQCK-UHFFFAOYSA-N 472.221 3.965 0 40 JHAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)cc1S(=O)(=O)NC(C)(C)C 29712439 FVNDFWMRDBTBDG-JOCHJYFZSA-N 453.564 3.686 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640323 WRTBWTUVDZIRHW-TZIWHRDSSA-N 457.621 3.634 0 40 JHAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 32744587 LCHDUFLZBLXNMT-UHFFFAOYSA-N 466.607 3.625 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(SCCC(=O)Nc3ccccc3Cl)nnc12 32870972 YBHBCCOZHFLPSE-UHFFFAOYSA-N 471.970 3.855 0 40 JHAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)Nc2cccc(-n3cccn3)c2)cc1 32926288 IAFCZTWRUOBLAQ-UHFFFAOYSA-N 462.318 3.526 0 40 JHAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 33631287 WVEKETJRDWJXPL-ODLFYWEKSA-N 462.458 3.967 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)o1 33784300 GICGKHLSAGBKQX-SXGWCWSVSA-N 470.821 3.771 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3CCN(C(=O)Nc4ccccc4)CC3)[C@H](c3ccco3)C2)cc1 35306384 JOTACYRGRAKHOR-DEOSSOPVSA-N 487.560 3.816 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1 35355185 CLOSYIOVWVMNEV-MHZLTWQESA-N 470.573 3.901 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1Oc2ccccc2O[C@H]1C 40023323 QGTUFMVFFDBYRP-SBUREZEXSA-N 474.579 3.815 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(Br)cc1 44791342 XDXCRBZAXDPCCB-UHFFFAOYSA-N 491.860 3.918 0 40 JHAB CC(C)CNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CC[C@H](C)C4)CC1 57290117 QGKFUDCKABWFTJ-SFHVURJKSA-N 478.666 3.772 0 40 JHAB COc1cc(NC(=O)[C@@H](C)n2nc(-c3ccco3)c(-c3cc(C)no3)cc2=O)cc(OC)c1 57761883 SVVOQRMWGAGISR-CQSZACIVSA-N 450.451 3.684 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)N[C@H](C)CCc2ccccc2)c(=O)c1CCO 67301672 GDBUNXCEDOHAQL-QGZVFWFLSA-N 453.970 3.544 0 40 JHAB CCCN(CCC)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67337779 MHPYDVNOVSKWJR-UHFFFAOYSA-N 496.077 3.720 0 40 JHAB COc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(OC)c2)c2ccccc23)cc1 72333398 LENAXRFIHYQZKQ-UHFFFAOYSA-N 475.530 3.740 0 40 JHAB Cc1ncc(CN[C@H](CO)Cc2ccccc2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95473867 URUPQITWBKZLDH-NRFANRHFSA-N 458.514 3.832 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c3)CC2=O)c1 100399061 CZOBSWUTGMTUCH-IMVQFDEQSA-N 472.541 3.964 0 40 JHAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 103066353 ONWXJHHEUNWMFP-KDURUIRLSA-N 471.435 3.847 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 223531748 GUWHAOZKTBQZEV-INIZCTEOSA-N 476.982 3.852 0 40 JHAB Cc1ccccc1OCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 223884192 ZCWIOQVOAJIUJP-UHFFFAOYSA-N 468.575 3.535 0 40 JHAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223964993 PRDNJUIFAPMBOK-DHIUTWEWSA-N 472.578 3.538 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccc(C)c(Cl)c1)S(C)(=O)=O 224178658 JVUNWIJZYNMIAD-UHFFFAOYSA-N 469.003 3.789 0 40 JHAB CCc1ccc(N(CCCC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224178987 GXQQPCPKRZQUFE-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB COc1cccc(OCc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2OC)c1 224258147 MLSOWLPNOHDXPB-UHFFFAOYSA-N 490.556 3.970 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 224771723 ASOVLGCJRXMNKV-KRWDZBQOSA-N 494.373 3.922 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 224831585 NASGWEMHNYZWER-UHFFFAOYSA-N 470.613 3.623 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 224963715 OJJNNKARYSDKPN-CQSZACIVSA-N 475.061 3.873 0 40 JHAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012139 FATYPRWMKAKLRK-SFHVURJKSA-N 496.585 3.886 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 229680437 DXDNDCDTWHJSJS-KIHHCIJBSA-N 469.472 3.596 0 40 JHAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245229682 CYEDKSCPCAGLAV-BTKWVRSESA-N 478.545 3.882 0 40 JHAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cc(F)cc(F)c2)C1)N1CCOCC1 257230580 GCXYMRFWUVFZQN-VWLOTQADSA-N 476.495 3.654 0 40 JHAB CCc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cc1 257235804 GZOHIWAHQHTCCY-URXFXBBRSA-N 454.542 3.547 0 40 JHAB COc1ccc(OC)c(-c2n[nH]c(C(=O)N3[C@@H]4CN(C(C)=O)[C@@H]5CCCC[C@H]3[C@]5(C)C4)c2C)c1 257272543 NCUPZISDMDHVMF-OFCWLIIESA-N 466.582 3.796 0 40 JHAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)CCCn4cncn4)CC3)C[C@@H]1C(C)(C)O2 257292211 QKMHAMIAHWOCKF-NZQKXSOJSA-N 454.571 3.625 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)N[C@H](C)c1ccc3c(c1)OCCO3)O2 260838581 SXNDSMVXIDYXFU-IQGLISFBSA-N 494.569 3.600 0 40 JHAB CN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(=O)(=O)c1ccc(Cl)cc1 408615680 CBUDEOADAUXHQQ-UHFFFAOYSA-N 484.965 3.608 0 40 JHAB COc1ccc(C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1 409003160 FCBNJBIFXKMKBK-UHFFFAOYSA-N 476.595 3.983 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409068161 KIUOZQSLRZTQRK-NGTVUAHZSA-O 452.893 3.504 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccccc2)cc1 409139059 LWXSRAURFQFZHK-UHFFFAOYSA-N 495.601 3.915 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1C 409262030 BZPVQHQZBHTXMX-UHFFFAOYSA-N 452.532 3.544 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCn1ccc2cc(Br)ccc21 524729808 JVGFBFXAHTWNEC-NYDSKATKSA-N 468.351 3.630 0 40 JHAB biogenic OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 604382647 WYFIQVNXXJQURD-MOUTVQLLSA-N 487.522 3.765 0 40 JHAB biogenic,in-vitro Cc1cc(F)ccc1N1CCC[C@H](NC(=O)c2cc(NS(C)(=O)=O)cc(C(F)(F)F)c2)C1 622378566 SDVKHCUOGDYFSY-KRWDZBQOSA-N 473.492 3.923 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1 902317 UMBVOKCHYFQOJU-UHFFFAOYSA-N 458.565 3.560 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 918237 CXWUXNVOYIUVDA-UHFFFAOYSA-N 498.582 3.776 0 40 JHAB CC(C)CC(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1 1334877 NYHZPELBHLINFD-CQSZACIVSA-N 463.369 3.622 0 40 JHAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 2375609 AQZYTFMKXHBPAL-OAQYLSRUSA-N 455.532 3.643 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 2959296 XIWFNHJYTASWRG-MSOLQXFVSA-N 484.430 3.646 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)CC1 3012709 FEKORJACWZWZLU-ZWKOTPCHSA-N 465.476 3.766 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1Cl 3316638 PPFRPNHCXNQOLK-UHFFFAOYSA-N 464.971 3.725 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 3386180 BNGPCBGFSFGESH-UHFFFAOYSA-N 453.543 3.917 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1 3400115 BWVHBQODXZQSNM-UHFFFAOYSA-N 495.395 3.584 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 4410637 KLVIWFOZQCTLQL-FQEVSTJZSA-N 482.566 3.581 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccco3)c2)cc1C(=O)OC 6088714 YMXANPSQLWILGO-UHFFFAOYSA-N 492.893 3.559 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 8718904 UFNYMNIDVNNXKK-HSZRJFAPSA-N 452.898 3.573 0 40 JHAB COc1cc(-c2nnc(CSc3nnc(Cc4cccs4)n3C)o2)cc(OC)c1OC 9052499 VPZKFNYXOQVEMV-UHFFFAOYSA-N 459.553 3.836 0 40 JHAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1 9156054 ZXFSNGFPXMTNQZ-NRFANRHFSA-N 458.580 3.856 0 40 JHAB CCOc1c(Cl)cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1OC 9252607 XHBBYMUIWPPBAX-RTWAWAEBSA-N 482.968 3.980 0 40 JHAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3CC)C2)cc1S(=O)(=O)N(CC)CC 9389991 JNXIGZBUNLFOOL-LJQANCHMSA-N 487.622 3.670 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12 9435728 YZWWCUVSQKZOIE-UHFFFAOYSA-N 492.553 3.666 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)COc2ccc(Br)cc2F)ccc1Cl 9442521 BRYRSLAZQDKBEI-UHFFFAOYSA-N 465.728 3.509 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2 9442567 MDIDYXXIPLBTJX-UHFFFAOYSA-N 491.529 3.798 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 9493476 JFWZDSVTKCIPHM-NDENLUEZSA-N 488.949 3.783 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)Cc2ccco2)cc1 9593968 RRTKTSDBTITVTM-UHFFFAOYSA-N 451.548 3.619 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)nn1-c1ccccc1C(F)(F)F 9713834 QUHXZNZNKHSTFZ-UHFFFAOYSA-N 456.424 3.704 0 40 JHAB Cc1cccc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)cc(=O)n12 9863321 MVSLWTKSPFOLCT-IBGZPJMESA-N 451.527 3.872 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 10060249 WTIQSGWIKNLMJO-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1 10166322 XGZMOVRMTNIWAM-UHFFFAOYSA-N 491.038 3.697 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2N)cc1 10521739 UUBOEGGLQKNCSG-UHFFFAOYSA-N 454.300 3.739 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)cc2)cc1 10919799 OKBIJEPJGWLRIV-NRFANRHFSA-N 489.601 3.883 0 40 JHAB Cc1cccc(-n2nnnc2SCCS(=O)(=O)c2ccc(Br)cc2)c1C 11623837 UNVCWODHEDLZOO-UHFFFAOYSA-N 453.387 3.608 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3)c12 11696221 IREDJKRMBGPJAJ-QGZVFWFLSA-N 466.588 3.758 0 40 JHAB COc1cc(S(=O)(=O)N(Cc2ccccc2F)[C@@H]2CCCC[C@@H]2C)ccc1-n1cnnn1 12469896 YTQNIDJRLVZHBD-OXJNMPFZSA-N 459.547 3.580 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 12497670 AMUNUHTVZGNSHN-IMIIHFCZSA-N 468.525 3.777 0 40 JHAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1 12559787 GARYRSHTCPCXBE-UHFFFAOYSA-N 454.939 3.971 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccc(S(=O)(=O)N2CCCC2)cc1 12563714 YPJNJMGTUOUVNU-INIZCTEOSA-N 458.609 3.712 0 40 JHAB COCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc2cc(Cl)ccc21 12627605 QFJDFSAZIRWJJE-UHFFFAOYSA-N 491.953 3.640 0 40 JHAB COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2C)cc1 12708378 YAEURSVHHRMHSN-KRWDZBQOSA-N 481.622 3.919 0 40 JHAB COc1ccc(NC(=O)CN(C)C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 12753417 UKWPVSAUNJSTPX-QGZVFWFLSA-N 467.469 3.614 0 40 JHAB CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12786963 RRKSXFXXLNXEAQ-UHFFFAOYSA-N 453.568 3.612 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1 12911424 HMYDTXUXNKYRJP-UHFFFAOYSA-N 455.605 3.809 0 40 JHAB Cc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc(S(=O)(=O)N(C)C)c1C 12925554 QPWJXBNVCUWKSA-HXUWFJFHSA-N 458.580 3.692 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN(C)c2ccc3ccccc3c2)c(=O)[nH]c1=O 13042134 DMNHHZZCAKWYOJ-UHFFFAOYSA-N 465.598 3.588 0 40 JHAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cn(Cc2ccccc2)nc1-c1cccnc1 13163822 SBYALTGRAYMMEY-UHFFFAOYSA-N 459.594 3.758 0 40 JHAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 13505494 HQKRBNMWOLTNQW-SANMLTNESA-N 454.578 3.836 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1 13581627 DFMJOOISLGMFAE-UHFFFAOYSA-N 460.552 3.689 0 40 JHAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)oc2ccccc12 14868665 ZIFVDAARKPARHU-UHFFFAOYSA-N 496.633 3.920 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC 15611069 OLBBJLSVGJSCJQ-MJGOQNOKSA-N 478.586 3.901 0 40 JHAB CC(C)N1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2C1 15880204 GOLPETWVAOOLNU-UHFFFAOYSA-N 496.658 3.909 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 15972087 JYXGCELVKVPXJF-ZASNTINBSA-N 490.563 3.952 0 40 JHAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)NCc1ccc(-c2ccc(Cl)cc2)o1 16684851 JEJWJRQBFYTTKQ-UHFFFAOYSA-N 454.939 3.942 0 40 JHAB CCCCn1c(CSc2nnc(C)n2-c2ccc(C)cc2)nc2cc(S(N)(=O)=O)ccc21 21242305 KPPDHQHNFDANJG-UHFFFAOYSA-N 470.624 3.974 0 40 JHAB O=C(CCn1cnc2sccc2c1=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 21439820 XTYADGKDJYGNBC-UHFFFAOYSA-N 453.545 3.914 0 40 JHAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 22807756 FXGJXXFRBDGHCD-BALBBAFXSA-N 484.044 3.981 0 40 JHAB CCN(CC)Cc1nc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1 23408396 IZRJQAFNHLNSNB-UHFFFAOYSA-N 462.597 3.722 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl 30859414 JRLXMHUERYAUNQ-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB Cc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4cccc(Br)c4)nc23)c1C 33308989 JZEZTHLPCNIXIO-UHFFFAOYSA-N 468.311 3.701 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1 34879801 YTAYBVMXVCJBGL-UHFFFAOYSA-N 474.579 3.800 0 40 JHAB COc1ccc(CNC(=O)c2nc(-c3ccccc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)cc1 35682944 HBUBLNVCTDKXHC-FQEVSTJZSA-N 490.585 3.705 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)CC1 36801462 TVJPGYPAMYUTCV-QGZVFWFLSA-N 498.605 3.877 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(CC(=O)NCc4cccs4)cc3)CC2=O)cc1 38945420 LWWKRDHAVXPTBJ-SFHVURJKSA-N 463.559 3.607 0 40 JHAB O=C(COc1cc(-c2ccccc2)sc1C(=O)N1CCN(c2cnccn2)CC1)N1CCCCC1 40152033 DDLQFPFSJLSLCT-UHFFFAOYSA-N 491.617 3.559 0 40 JHAB Cc1nn2c(nnc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396002 QWMASWVHLIZSNX-LJQANCHMSA-N 459.893 3.936 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCc1ccccc1 56895983 NCNUTYJBIZOJOI-UHFFFAOYSA-N 479.584 3.868 0 40 JHAB CC[C@@]1(c2ccc(NC(=O)CSc3nncn3-c3cccc(Cl)c3)cc2)CCC(=O)NC1=O 62625795 BGOUKRWTSQQSGT-QHCPKHFHSA-N 483.981 3.736 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)NCc1ccccc1Cl 67673515 KHWZOCYZUOXCDK-UHFFFAOYSA-N 474.369 3.896 0 40 JHAB CCOC(=O)CN1C(=O)C2(CCCC2)N(C(=O)OC(C)(C)C)C[C@@H]1c1cc(F)cc(F)c1 95080645 ZOFJVJZCVFSUNT-GOSISDBHSA-N 452.498 3.961 0 40 JHAB CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@@]12C(=O)N1c3c(cc(F)cc32)[C@@H](C)CC12CCCC2 95115723 BUCUPVQQHSKKPP-JGTBNHKDSA-N 494.519 3.666 0 40 JHAB Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)ccc21 96115006 SVMSHZXJBIVORK-INIZCTEOSA-N 484.464 3.503 0 40 JHAB biogenic CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccco4)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 96402886 GTULRXCYABIVQD-YCAMKHIRSA-N 452.466 3.881 0 40 JHAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)C1=O 96491894 UGSHLKNKUVNHFB-MNIUHNAOSA-N 470.529 3.620 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1Cl 101165666 TXKVGILEUXTYKI-JKSUJKDBSA-N 497.136 3.688 0 40 JHAB C[C@@H](NC[C@@H](O)COc1ccc(OC[C@H](O)CN[C@H](C)c2ccccc2)cc1)c1ccccc1 102708022 GMVQSYNITLQCBC-SAZLYLDSSA-N 464.606 3.868 0 40 JHAB C[C@@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 106385751 KOELERLPRQKGLG-VHSZZVNMSA-N 474.465 3.610 0 40 JHAB CCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 217491891 LTNSKTFSZVJHLV-OAHLLOKOSA-N 450.557 3.524 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 218671041 QKKZJRGUJBBEID-WFXMLNOXSA-N 454.951 3.641 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 222548782 SUZKHEQQKAVGKU-HXUWFJFHSA-N 468.541 3.996 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cccc(Cl)c1)S(C)(=O)=O 222701765 JYPTYSCSUOMOBJ-KSSFIOAISA-N 452.960 3.533 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223223757 XMFMWWNFIHYITK-QHCPKHFHSA-N 491.629 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(C)cc2)cc1 223737916 BSTQEXUNCPGZBJ-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1C(=O)N1CCCCC1 224144724 NDBXOAILIOCLLM-UHFFFAOYSA-N 466.987 3.640 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(I)c1 225020863 ZCVXZWOJCVTKDQ-UHFFFAOYSA-N 470.332 3.636 0 40 JHAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1 225058056 DLRGABBMQPAVQA-MRXNPFEDSA-N 497.023 3.899 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 225387540 HDWDESUTQGJCCD-GOTSBHOMSA-N 490.614 3.816 0 40 JHAB CCN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(C)cc1 226048331 CXALUEFVFAWTBY-UHFFFAOYSA-N 475.014 3.826 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)c1 226078299 CKOILRLPSROUSC-UHFFFAOYSA-N 468.575 3.574 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 226403952 CACUQEVLHKMITF-KECDRXHVSA-N 496.563 3.819 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1[C@H]2CC[C@H]1CC(Cc1cnc3[nH]ccc3c1)C2 257305143 SOQIAFPPZLYAMX-DQEYMECFSA-N 474.605 3.900 0 40 JHAB COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1 408581411 TUHJZACUSRNCFJ-OAQYLSRUSA-N 487.556 3.690 0 40 JHAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408586845 CEJXAYDLEOGEDZ-UHFFFAOYSA-N 450.992 3.725 0 40 JHAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 408614374 BNGXFWYTJZUCSQ-NRFANRHFSA-N 493.585 3.673 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1cccc2ccccc12 408622183 BFBWXMGHTCAHQM-UHFFFAOYSA-N 488.569 3.570 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 408636480 QYDGBHXALWNACA-UHFFFAOYSA-N 498.601 3.893 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(Br)cc1 408652751 CVBXAWYIGMEEHS-RTBURBONSA-N 483.318 3.700 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408736080 DHHQUCNXYGIKEH-CBIIRDDDSA-N 479.602 3.581 0 40 JHAB CCOC(=O)CSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OC)cc2OC)N1 408993959 XRCQBTAPCRFECB-QFIPXVFZSA-N 469.563 3.913 0 40 JHAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(F)cc2)cc1 409062502 VUIWTWGVSWUPFC-MYPDDRRYSA-O 452.893 3.504 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 409147799 NRLCEIKUUVYVIX-CYBMUJFWSA-N 474.384 3.799 0 40 JHAB CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)C1=O 409221166 LVUULVUBWUJCGN-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCn1ccnc1 585270125 CBVFBLYWSCQUSO-UHFFFAOYSA-N 455.530 3.516 0 40 JHAB CCOc1cc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)ccc1OCC(N)=O 585292539 KIVDRUMHFAZZNM-UHFFFAOYSA-N 469.611 3.647 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@@H]1C[C@@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056225971 GTKJMBFCFQPDIB-UNMCSNQZSA-N 452.448 3.521 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(O)cc2)n1C[C@@H]1CCCO1 882522 JLRGJIOWGBGJCY-UZLBHIALSA-N 450.564 3.900 0 40 JHAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2 3180375 RCSMQWNYOYQBBO-UHFFFAOYSA-N 482.649 3.905 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCCC2)c1 3263497 COFQSHIRLSUCHN-UHFFFAOYSA-N 478.998 3.766 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)O[C@H](C(=O)c1ccccc1)c1ccccc1 3273460 XNXCPGANCURSPJ-OFVSUEPRSA-N 491.565 3.888 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ncccn3)nnc2-c2ccccc2OC)cc1 3396026 WDKWRXUKQMJYGL-UHFFFAOYSA-N 462.535 3.862 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3550359 ZTJNNTLXAJBQCP-UHFFFAOYSA-N 493.614 3.965 0 40 JHAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)s1 3592260 FNMIJLZFDIOWRG-UHFFFAOYSA-N 481.452 3.996 0 40 JHAB CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)[nH]c2c1 6016375 CWSIRTVNZOXHKP-UHFFFAOYSA-N 462.597 3.723 0 40 JHAB O=S(=O)(c1ccc(OCc2nc3ccccc3n2CCc2ccccc2)cc1)N1CCOCC1 6198996 AAANNEYOVFFSMZ-UHFFFAOYSA-N 477.586 3.879 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(C)ccc1n2C 8591857 CVDBLILCATYUPU-UHFFFAOYSA-N 482.540 3.659 0 40 JHAB COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3ccc(OC)c(OC)c3)no2)cc1 8623741 NMRCUENEENLNGT-SFTDATJTSA-N 479.577 3.842 0 40 JHAB biogenic,in-vitro CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 8710791 ODHTVKKGOFCCIN-UHFFFAOYSA-N 479.606 3.780 0 40 JHAB CCOC(=O)c1csc(N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)n1 8711455 WGJLTRRGDQYFMP-HNNXBMFYSA-N 464.263 3.948 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)o4)C[C@@H]3c3cccs3)C2=O)cc1 8735419 JRFNTRLCJOTSGA-KBMIEXCESA-N 492.557 3.803 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nncn1-c1ccccc1OC 8746066 LFSLXUBYTCTSOD-UHFFFAOYSA-N 470.580 3.918 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3nc2O)N2CCCCCC2)cc1 8772719 CZKDVKGWJHZGSE-XMMPIXPASA-N 474.565 3.958 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)oc2c1C 8845864 FWLWOXCGTPFCJA-UHFFFAOYSA-N 455.517 3.919 0 40 JHAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1 8921884 CAPVGQPXMVCEMX-UHFFFAOYSA-N 460.371 3.579 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1 8927268 ALESREZYUGPHOY-KRWDZBQOSA-N 479.510 3.755 0 40 JHAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)CC1=O 9199606 SJCPXRKNNMDNBR-INIZCTEOSA-N 452.536 3.891 0 40 JHAB O=c1c(Cl)c(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cnn1-c1ccc(C(F)(F)F)cn1 9208351 JHEXCGGXXOEEIL-UHFFFAOYSA-N 490.873 3.784 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCC[C@@H]2CCCC[C@H]21 9218248 FMVLXAKHWYTPGF-FXAWDEMLSA-N 459.591 3.516 0 40 JHAB CCn1c(COc2ccccc2OC)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303782 MYYJMRXNVHQBEG-CQSZACIVSA-N 456.524 3.734 0 40 JHAB CCOc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@@H]3CCCO3)c3ccccc32)cc1 9394732 AMKPHBJJDGUURS-NRFANRHFSA-N 481.618 3.857 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 9417090 VDNHMYPBEXQZMG-SFHVURJKSA-N 483.619 3.697 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 9614049 DCLAIOFVUDFGLT-UHFFFAOYSA-N 473.371 3.756 0 40 JHAB Cc1cc(Cl)ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 9704074 HEEBNDPCZNNFPI-UHFFFAOYSA-N 462.911 3.515 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1 9761675 LWWNQDUDGVBGEF-UHFFFAOYSA-N 483.329 3.792 0 40 JHAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9782259 SBNAYWJAQUYLHX-UHFFFAOYSA-N 464.543 3.829 0 40 JHAB CCOc1ccc(NC(=O)CCc2nc(-c3ccsc3)no2)cc1S(=O)(=O)N1CCCC1 9782761 MXVOUSHUDPTTBO-UHFFFAOYSA-N 476.580 3.553 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccnc2)cc1 9934092 AMDDAZZMNDIXBP-QFIPXVFZSA-N 472.501 3.625 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)c2)cc1 10444453 LHZTZVXIVPMYHI-IXFSTUDKSA-N 488.606 3.761 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3s2)ccc1Br 11107834 NRVAMSJYBKFSOK-UHFFFAOYSA-N 455.355 3.666 0 40 JHAB COCC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)C[C@@H]2C)c2c(c1)nc(-c1ccncc1)n2C 11996086 ADDXSTKAPGKRKD-IBGZPJMESA-N 498.587 3.571 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccoc4C)n3N)[C@@H](c3ccco3)C2)cc1 12569091 LDEQESWCJCCVDJ-LJQANCHMSA-N 478.534 3.632 0 40 JHAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1 12714175 HOERLDAIEWBQAA-DEOSSOPVSA-N 475.549 3.718 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2ccccc2c1 12776162 MDYOGCLMIDRTFA-XGCWNURASA-N 473.529 3.646 0 40 JHAB Cc1cc(Br)ccc1NC(=O)Cn1nc(C)c(S(=O)(=O)N2CCC(C)CC2)c1C 12795207 SDCQARQIYCJDNA-UHFFFAOYSA-N 483.432 3.630 0 40 JHAB C[C@@H]1CCc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12909292 CVAFPTUKJSAYTR-GOSISDBHSA-N 470.591 3.617 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCCO2 12926157 JCUMFBURFPKEMS-HNNXBMFYSA-N 498.523 3.755 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cn3sc4ccccc4c3=O)CC2)c(C)c1C 13059123 PERXAXKJRZMJFX-UHFFFAOYSA-N 459.637 3.569 0 40 JHAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4cccc(OC)c4OC)C3)n2)cc1OC 13083869 WPSUABWNWFICHU-MRXNPFEDSA-N 453.495 3.791 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1C 13112726 KXVOIOKKRPEINQ-HHHXNRCGSA-N 456.498 3.753 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1N)c1ccc(Br)cc1 13118059 BSBRTQFRNRIYHH-GFCCVEGCSA-N 496.818 3.956 0 40 JHAB Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C 13498900 SNAPQADSODYHIU-SONWIMMPSA-N 494.640 3.689 0 40 JHAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3OC)CC2)cc1 13505499 CVWDCKDKJNWZNS-HHHXNRCGSA-N 484.604 3.845 0 40 JHAB COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1cccc(OC)c1 13505962 CQSHRCCFPQOYCI-RUZDIDTESA-N 482.602 3.841 0 40 JHAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1C(=O)N1CCCC1 13671342 VSINRJPZWRKWIB-UHFFFAOYSA-N 460.596 3.630 0 40 JHAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(CCc5ccncc5)CC4)ccc3c2=O)cc1 13693753 JLAUTQUXURDHEQ-UHFFFAOYSA-N 499.567 3.629 0 40 JHAB biogenic Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1 13857063 QGJWVGPSVJDUIC-NDPZIEMXSA-N 470.525 3.573 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)c12 14138944 MQZWCYGBRBADMI-SFHVURJKSA-N 493.593 3.555 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)on3)CC2)cc1 14277869 VVYOIQBZBGDLHK-UHFFFAOYSA-N 475.954 3.540 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3CCC[C@@H](C)C3)nc2c1 15221477 YWSSFAALFVOCOW-OAHLLOKOSA-N 475.592 3.988 0 40 JHAB COc1ccc(NC(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc1S(N)(=O)=O 16205489 YVVQMBRBTGDXBO-UHFFFAOYSA-N 476.352 3.728 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccccc1Br 16450332 HMEJTNNMECOHPX-UHFFFAOYSA-N 453.358 3.688 0 40 JHAB Cc1cc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)c2ccccc2)no1 16564120 YNNQCIIBQZTMRF-HXUWFJFHSA-N 458.565 3.635 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1 16698944 ZYDIDNQKDUQBMH-LBPRGKRZSA-N 450.866 3.611 0 40 JHAB COc1cn(CC(=O)Nc2cc(C)cc(C)c2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 17010742 UCKXOTZIKPTTAT-UHFFFAOYSA-N 478.568 3.574 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)c1 19856934 COTOFDZKCNOPHD-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 19930839 ZCJBURXPDVNSIY-YADARESESA-N 452.576 3.771 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20235993 WKXHWFLTPCHFPT-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1cccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)c1 20236669 JVYGNIIWXRTYKB-UHFFFAOYSA-N 477.630 3.695 0 40 JHAB O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503607 LQVSAFROWOYFRY-XUZZJYLKSA-N 475.633 3.874 0 40 JHAB biogenic,in-vitro Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(C)c12 20623804 OTUXZOKDQZUOGZ-UHFFFAOYSA-N 459.546 3.789 0 40 JHAB O=S(=O)(c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1)N1CCOCC1 23989384 MAHNDHJWRRBCHD-UHFFFAOYSA-N 493.564 3.706 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1S(=O)(=O)NC1CCCC1 29761826 GGARCHRJHVCDIQ-UHFFFAOYSA-N 473.595 3.554 0 40 JHAB O=C([C@@H]1CCCN(c2cnccn2)C1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 30181041 FCRXUUUAIXIYGP-HXUWFJFHSA-N 465.598 3.905 0 40 JHAB O=C1Cc2cc(C(=O)CSc3nnnn3-c3ccc(Br)cc3)c(Cl)cc2N1 32088670 RWPQTCGZEKJELL-UHFFFAOYSA-N 464.732 3.548 0 40 JHAB CSCC[C@@H](NC(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C)c1nc2ccccc2[nH]1 32731811 IQQSFZVBKOFZSX-HXUWFJFHSA-N 474.652 3.767 0 40 JHAB CN(C(=O)CSc1ccccc1C(=O)NCCc1nnc2ccccn12)C1CCCCC1 32741358 GHFFSDWHSBGWJH-UHFFFAOYSA-N 451.596 3.585 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)cc1OC 33311962 RYMWKCWSDKPCLW-UHFFFAOYSA-N 462.550 3.861 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccccc2)cc1C 34719768 LVWDKDOVMGHTNF-UHFFFAOYSA-N 466.603 3.596 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2C)cc1 34736040 CCDGKWZCWJNSCR-HNNXBMFYSA-N 453.568 3.608 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(Br)cc1 35005998 YAONKVTVYDRREN-MTGKDYNDSA-N 483.387 3.561 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1 35500509 YKPVWEUQJZMCEQ-UHFFFAOYSA-N 456.395 3.555 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1 38534370 GSUZNWGYUQMSJC-UHFFFAOYSA-N 494.539 3.858 0 40 JHAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 40066794 IFMFORZJXYBQDS-AZGAKELHSA-N 469.541 3.854 0 40 JHAB CCN(CC)CCOc1ccccc1CNC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 40107638 YDYFDSARTHPUJU-UHFFFAOYSA-N 455.643 3.746 0 40 JHAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)n1nc(-c2ccc(F)cc2)ccc1=O 44391920 VUURJXCKWFARDK-AWEZNQCLSA-N 499.549 3.506 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4C4CCN(C(C)=O)CC4)n3)cn2)cc1 49155170 MDANLFYDPQVEBP-QFIPXVFZSA-N 490.564 3.540 0 40 JHAB biogenic,in-vitro C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccsc1C(=O)N1CCN(c2ccc(F)cc2)CC1 58142561 QLDRLHDOYIENKO-IRXDYDNUSA-N 465.616 3.801 0 40 JHAB O=C(CCS(=O)(=O)c1ccccc1F)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 61695591 ZVNGMJUKHCHPQR-UHFFFAOYSA-N 481.593 3.950 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN1C(=O)C(c2ccc(OC)cc2)=NC12CCCCC2 71768939 PHSJNGGZAJJPBW-UHFFFAOYSA-N 463.534 3.802 0 40 JHAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 138984560 QBYOFILWJCQMSR-MRXNPFEDSA-N 492.450 3.805 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(Cl)c3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218632692 ZQMRKJPOIJTHCF-CNNODRBYSA-N 450.988 3.810 0 40 JHAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 222929839 NAZFRBPQYQZEJB-SFHVURJKSA-N 464.493 3.667 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl 222979979 MCBAHWNYDHWMIY-QFIPXVFZSA-N 472.950 3.621 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1C(C)C 223337374 YYKZCGVNLWJKSQ-KRWDZBQOSA-N 465.591 3.756 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 223799567 RDPHPYGQIXKWEA-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1cccc(N(CCCC(=O)NCCCc2cccc(OC(C)C)c2)S(C)(=O)=O)c1 223924397 ZHJQDFDHCRQUQL-UHFFFAOYSA-N 462.612 3.778 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1cccnc1 224145926 XNVGWSLQMZNVKJ-UHFFFAOYSA-N 476.352 3.584 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccc(Cl)cc1 224369247 UIKOCASDRTUJCM-FQEVSTJZSA-N 471.044 3.943 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 224519325 CSCBQZCUUDGYMD-CLOONOSVSA-N 480.586 3.880 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)s1 224945851 LMXWOCCVTOTRFA-UHFFFAOYSA-N 450.611 3.699 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225182560 XGQQASREAVSEHO-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225203703 GGCXDYDMVRKVJR-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB COc1cc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 225227816 PVLWJNRUOOUYKT-UHFFFAOYSA-N 475.611 3.681 0 40 JHAB COc1ccc(-c2nc3sc(=Cc4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1OC 254577932 SVRJKUPZJJNBED-UHFFFAOYSA-N 476.470 3.551 0 40 JHAB CN(C)Cc1nnnn1-c1cccc(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1 257274037 NJGQLCAPSCRJFM-QFIPXVFZSA-N 488.983 3.812 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](c3cncc(-c4cncn4C)n3)C2)cn1 257287102 PONYQNCEFFKHDV-OAQYLSRUSA-N 468.561 3.891 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccccc3OC)Oc3ccccc32)cc1 260763921 INPNVVOZWSAIJB-OSPHWJPCSA-N 482.558 3.538 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408646638 VWUCEJZBYHNYJO-QCWVNVONSA-N 472.541 3.797 0 40 JHAB C[C@@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408670942 XTAFOOLRKHZBKR-NZJUZQPCSA-N 498.510 3.588 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)Nn4c(C)ccc4C)cc3)CC2=O)cc1 408686229 QZPMDBSLTLWSDP-HXUWFJFHSA-N 460.534 3.879 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 408704073 XFDFMTCAODRUHG-UHFFFAOYSA-N 457.596 3.952 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(C)c(Br)c3)c2=O)=N1 409049307 QGBCMYLKAJJNBL-UBXANZILSA-N 497.414 3.869 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 409150539 CPHSDDVASGCGNS-MRXNPFEDSA-N 485.585 3.640 0 40 JHAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409338735 PCRPHSJPGWSRIR-OAHLLOKOSA-N 457.987 3.851 0 40 JHAB COc1cc2c(cc1OC)[C@H](NC(=O)CN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]13)CC2 604419228 PXQNVBYZLBRISQ-RLWLMLJZSA-N 483.524 3.622 0 40 JHAB biogenic Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)n1 1848355762 FYTRSGXEXWUHCK-AREMUKBSSA-N 467.633 3.825 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(N)=O)nc3ccccc3c2=O)c(C)c1 1329100 PBLNLJNFFJHULJ-UHFFFAOYSA-N 458.543 3.832 0 40 JHAB O=C(c1ccccc1Cl)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334734 NULYKOBTAIOWNR-OAHLLOKOSA-N 483.359 3.890 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccnc2)cc1 1441005 LLUSBNWZDYYIDK-NRFANRHFSA-N 464.522 3.760 0 40 JHAB COc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc(Br)c1O 3308574 ODJHSJMZKKXFGT-HNNXBMFYSA-N 466.328 3.800 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(Br)cc1Br 3368151 KVJMZJPMOFLKQC-LJQANCHMSA-N 493.155 3.544 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)N1CCc2ccccc2C1 3441206 PXGWUJYQZPEIJD-GOSISDBHSA-N 481.643 3.803 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2N)cc1OC 3447551 PRVRGDMAPMHEEB-UHFFFAOYSA-N 454.339 3.714 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1 8685602 MBEZXUPYGYMHSX-UHFFFAOYSA-N 488.569 3.813 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O 8914784 LSCLRBHBXHQEAW-BAGYTPMASA-N 480.565 3.666 0 40 JHAB biogenic C[C@@H]1CSC(N(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c2ccc(Cl)cc2)=N1 9125131 MCIQYDSTMZJTTR-PEBXRYMYSA-N 456.955 3.632 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 9190910 YYFWLZWLLQAGSH-CVEARBPZSA-N 463.987 3.717 0 40 JHAB COc1ccc(Cn2c(=O)c3ccccc3n3c(-c4cc(OC)c(OC)cc4OC)nnc23)cc1 9252111 KXCROKWHNXLFKI-UHFFFAOYSA-N 472.501 3.794 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NC[C@@H]1CCCO1 9382342 ZAMMFXWPTRDTCB-KRWDZBQOSA-N 451.527 3.942 0 40 JHAB O=C(NCCn1cc(SCC(=O)N2CCOCC2)c2ccccc21)c1ccc(Cl)cc1 9391885 NWJUAMMAHGUHRU-UHFFFAOYSA-N 457.983 3.676 0 40 JHAB CCCn1c(CCC(=O)N(C)Cc2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9516903 GRSGFFFSBUMGAY-UHFFFAOYSA-N 498.649 3.831 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)cc1 9714862 BYNPBLXINCZYSX-UHFFFAOYSA-N 485.587 3.788 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCCc3ccc4c(c3)OCCO4)ccc2Cl)C1 9813302 OWUOTIZTNKIYAB-INIZCTEOSA-N 478.998 3.504 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c1C 9839720 ONHOETMLPUAMLI-UHFFFAOYSA-N 468.531 3.699 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)cc1 9934158 NIUCRPUFCKKEAH-NRFANRHFSA-N 461.474 3.823 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1 9974469 VXLKUANQIZXPOW-CYBMUJFWSA-N 471.348 3.636 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(Cl)cc1)c1c(C)cc(C)cc12 10335648 HVQIBTPYYFRHLY-HSZRJFAPSA-N 486.981 3.538 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 10449497 NAWJRFHVOABJHH-UHFFFAOYSA-N 466.559 3.879 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)CC1 10541962 FPHNCPITSJZNJS-UHFFFAOYSA-N 478.998 3.564 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 11243380 XDJYNPFHAJFMHQ-HNNXBMFYSA-N 492.981 3.514 0 40 JHAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc(OC)c1OC 11614480 CQAAMAZQGHTOEG-SFHVURJKSA-N 465.487 3.729 0 40 JHAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 11758461 ZKDGYXUNWHWPRR-UHFFFAOYSA-N 476.581 3.982 0 40 JHAB O=C(CNc1ccccc1C(=O)NCCc1ccccc1)Nc1ccccc1C(=O)NC1CC1 12550408 UHGPGLDLMZBIMI-UHFFFAOYSA-N 456.546 3.602 0 40 JHAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12684391 FNWDCNMJRRRUER-MRXNPFEDSA-N 498.634 3.579 0 40 JHAB COc1ccc(-c2cc(CN(C)C(=O)[C@@H](C)NS(=O)(=O)c3c(C)c(C)cc(C)c3C)on2)cc1 12751822 FDIATCBHOONITP-LJQANCHMSA-N 485.606 3.909 0 40 JHAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)OCC(=O)NC(=O)Nc2ccccc2F)CC1=O 12780314 XNNKLPQQOIDFAY-CVEARBPZSA-N 455.486 3.584 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(CCC(C)C)C1CC1 12847605 YGMLMJZDTGMFJB-UHFFFAOYSA-N 451.633 3.709 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nnn(C[C@H]3CCCO3)c1=S)CC2 12868773 IODFQNGWEDPKGK-XXBNENTESA-N 467.595 3.610 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)c1 13506939 IRGOJFOREWRHJW-AREMUKBSSA-N 489.572 3.847 0 40 JHAB COc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Br)cc2)cc1 13765914 MEYUZTHDFLEREK-HDMKZQKVSA-N 473.245 3.562 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(F)cc45)C3)CC2)c1C 13944927 XEQODOJKHBURGN-OAQYLSRUSA-N 462.569 3.664 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)n2N)cc1 14068144 FQZAMBZMIOVIQD-MRXNPFEDSA-N 451.596 3.906 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O 14244574 CMYSIAZWGJLZIA-JAIQZWGSSA-N 488.949 3.783 0 40 JHAB CCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O 14823672 XBLWTMQMRIUIHV-UHFFFAOYSA-N 461.522 3.784 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cc(C)n(C)c1C 15019640 GEGFPJKFRXDMII-UHFFFAOYSA-N 475.640 3.503 0 40 JHAB C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c1cccc(Cl)c1 16051725 ISTCYDGUBPNUDF-CQSZACIVSA-N 497.329 3.884 0 40 JHAB in-vivo Cc1cc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(C)n1C1CCCCC1 16685421 SEJCVSJYCQXHOK-QFIPXVFZSA-N 472.607 3.987 0 40 JHAB COc1ccc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)c(OC)c1 16848617 FIWNQVRCANTQGQ-UHFFFAOYSA-N 461.565 3.841 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1 18213819 LCKJAQNNMGGVEQ-UHFFFAOYSA-N 488.581 3.594 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 19818404 URACRKFWCAKZJA-VQTJNVASSA-N 486.366 3.951 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 19822702 AGYTZZVTHUTOHU-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1OC 19860172 NGTRWBXMVVJMFO-INIZCTEOSA-N 452.960 3.538 0 40 JHAB COc1ccc([C@H](CC(=O)NCc2ccc(OC)c(OC)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936291 JKMFEBPGVXYYAR-QHCPKHFHSA-N 498.601 3.781 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19941335 ZFZZHQBOPYKFMC-AREMUKBSSA-N 499.619 3.945 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20020850 YKTNPSUQAFYZLB-UHFFFAOYSA-N 476.576 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2ccccc2)cc1 20458386 JJOJQFWRRHETJH-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)c(Cl)c1 20488135 ICXUIFQAINOQAH-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12 20675358 HAXGFUPPCQZHSK-NHCUHLMSSA-N 481.549 3.978 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1 21587414 JKQIURPEWWOFHB-OAHLLOKOSA-N 457.379 3.719 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 22233616 XBBXLUVKHYOFKG-UHFFFAOYSA-N 488.537 3.827 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)CC2)c1 22539884 SGCAUNSOJINQCO-LJQANCHMSA-N 474.623 3.907 0 40 JHAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 22790944 GDVPERSKCYBGFR-NRFANRHFSA-N 474.580 3.676 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1F 22844136 HOJJAHNAKMDGMO-UHFFFAOYSA-N 477.462 3.959 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1 23878843 SUBHIYKSDKPJRX-NRFANRHFSA-N 451.498 3.651 0 40 JHAB O=C(CSc1ncnc2sccc12)N1CCN(Cc2ccc(Br)s2)CC1 23909159 AVXYHBWLTYACSZ-UHFFFAOYSA-N 469.455 3.952 0 40 JHAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 23920122 WICUOLAEPWJZRR-ROUUACIJSA-N 452.580 3.816 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 24751392 GVIDHHDKSHOWSY-QFIPXVFZSA-N 488.581 3.848 0 40 JHAB Cc1occc1-c1nnc(SCCOc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1 27360632 FFCZXKYVNZOPNS-UHFFFAOYSA-N 456.549 3.654 0 40 JHAB COc1nn(C)c2nc(C)c(CCC(=O)Nc3cccc(NC(=O)c4cccnc4)c3)c(C)c12 30889390 CCUPFDCLQCMNKJ-UHFFFAOYSA-N 458.522 3.812 0 40 JHAB O=C1N[C@@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(O)=Nc2ccccc21 31817591 WOWCXVOKYYMRMT-DEOSSOPVSA-N 468.557 3.711 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 32741773 MGZHBGQLBLJGOO-UHFFFAOYSA-N 498.634 3.580 0 40 JHAB CCOc1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)cc1 33170192 GXZQKAIAHCDNFZ-UHFFFAOYSA-N 479.606 3.941 0 40 JHAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)NCc4ccc(F)cc4)nc23)c1 33262585 FWXSEJYJXBIMMT-UHFFFAOYSA-N 489.532 3.660 0 40 JHAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3cccc(F)c3)nnc12 33292035 CQXYMRVQHJDXTG-OAHLLOKOSA-N 453.543 3.780 0 40 JHAB O=C(NCc1ccncc1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302393 JDDFLMCCWGYPEI-UHFFFAOYSA-N 477.565 3.573 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)Cc2ccc(OC)cc2)n1CC 33516859 JREWKXHXSJCANC-QGZVFWFLSA-N 497.621 3.856 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)ccc1Cl 36316656 GFHYOVADZZRSEX-GCJKJVERSA-N 494.038 3.948 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(F)c1 36365294 GZKAHHHUHBJDCV-OAQYLSRUSA-N 454.458 3.532 0 40 JHAB C[C@@]1(c2cccc(NC(=O)c3c(-n4cccc4)sc4c3CCSC4)c2)NC(=O)NC1=O 40118493 CLZKFEDUIHYDDA-QFIPXVFZSA-N 452.561 3.635 0 40 JHAB O=C(NCc1ccc(F)c(Cn2ccnc2)c1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 40139020 MOZVZXNRYQFBRM-UHFFFAOYSA-N 468.488 3.797 0 40 JHAB O=C1C[C@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1 40399546 LTYQNLDCAJILRT-AWEZNQCLSA-N 472.332 3.605 0 40 JHAB COCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1 45899330 WGIBDEUMPGIQML-UHFFFAOYSA-N 491.975 3.549 0 40 JHAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nn(CN(Cc2ccc3ccccc3c2)C2CC2)c1=S 48354147 OJBJWYIMBNXZLV-GOSISDBHSA-N 456.637 3.704 0 40 JHAB Cc1ccc([C@H]2[C@H](N3CCSC3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 48375337 BYSUIATURIDLJV-SFTDATJTSA-N 453.564 3.622 0 40 JHAB Cc1cc(C)c2nc(NC(=O)COC(=O)CCNC(=O)CCC(=O)c3cccs3)sc2c1 49581169 VULAVICAQUJCDU-UHFFFAOYSA-N 473.576 3.626 0 40 JHAB CCOC(=O)C1=C(CN(C)Cc2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccccc1OC(F)F 57315388 VPFPFAPGLVODRP-OAQYLSRUSA-N 475.492 3.600 0 40 JHAB CCc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2cc(C)ccc2C)c(N)n1 57510486 IRWHTICBNFPGTQ-UHFFFAOYSA-N 456.593 3.802 0 40 JHAB CCc1ccc(CCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 57578449 UNVKXGAYGUZRDL-KGENOOAVSA-N 452.532 3.763 0 40 JHAB Cn1ncc(-c2ccc3c(c2)OCCO3)c1C(=O)NC(C)(C)c1cn(Cc2ccc(Cl)cc2)nn1 66088942 KMOMVSABEJWTAM-UHFFFAOYSA-N 492.967 3.817 0 40 JHAB CC[C@H]1CCCCN1c1cc(SCC(=O)N2CCN(c3ccccc3OC)CC2)ncn1 67255823 YLOCPQUKTNPHSU-IBGZPJMESA-N 455.628 3.695 0 40 JHAB COc1cccc([C@@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)c1 67318259 RZNIQKIKFYZPRI-QGZVFWFLSA-N 481.512 4.000 0 40 JHAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc(OC(F)(F)F)cc1 71328319 CTAJHLUDAAUHAV-UHFFFAOYSA-N 459.384 3.600 0 40 JHAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccco2)C1 72314480 OSZLJWUOLKDMFO-HXUWFJFHSA-N 477.539 3.720 0 40 JHAB CC[C@H]1[C@@H](N2CCOCC2)Oc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 73371549 HLELSJUVHXKFBA-OYMMJLNRSA-N 457.523 3.650 0 40 JHAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1C 222770317 QFCPFWBSQCBSMZ-UHFFFAOYSA-N 452.532 3.555 0 40 JHAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 223292761 BUZBCYZZTNAYRG-VXKWHMMOSA-N 450.564 3.662 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(OC)cc(OC)c1 223441170 VFKZHSQOYNAOER-AREMUKBSSA-N 494.563 3.998 0 40 JHAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1C 223478026 RLZFPKOHWOZBTP-SFHVURJKSA-N 464.031 3.692 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223579644 FMQOCFIBNKEZML-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1 223687644 RICWNCTUFJDABT-UHFFFAOYSA-N 485.311 3.973 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224057237 UDQVWNZHYTVNHH-CJAUYULYSA-N 496.585 3.846 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(F)cc3)c2)CC1 224109425 DOTOHAOACAICFQ-UHFFFAOYSA-N 454.951 3.709 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)sc2c1CCCC2 224649946 PQFGKVCMQRFIEB-UHFFFAOYSA-N 482.649 3.785 0 40 JHAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1 225092729 PZBVMGPKSYXFHE-UHFFFAOYSA-N 495.007 3.938 0 40 JHAB CC(C)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 225288925 RGBRLHDPYZNUJX-UHFFFAOYSA-N 491.045 3.844 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)sc2c1CCCC2 225722011 XXRJANGQBGARQZ-UHFFFAOYSA-N 480.608 3.607 0 40 JHAB CC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226012573 LWOFYFSPQXGVOZ-UHFFFAOYSA-N 495.634 3.869 0 40 JHAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2ccon2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257304991 SNYXILJQZRPYFL-CZYKHXBRSA-N 475.467 3.505 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 260845657 VPWUVUFYUZPDRD-AEFFLSMTSA-N 481.014 3.776 0 40 JHAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1OC 260926621 JCZQNSOZQDVARL-DLBZAZTESA-N 460.596 3.615 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 260995695 QSSDOQAKYNUXKL-UXHICEINSA-N 491.629 3.541 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)ccc21 408601618 AWGDFWXLHNKEDO-UHFFFAOYSA-N 498.992 3.749 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1 408611824 RTDWMXCMRAZSPX-UHFFFAOYSA-N 497.411 3.806 0 40 JHAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Cl)ccc21 408612130 XPIDWUOUCVVJFS-UHFFFAOYSA-N 477.348 3.732 0 40 JHAB COc1ccc(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)cc1 408665799 ZLMRZRFZVLLPBY-UMUUVQLOSA-N 490.943 3.642 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704942 WAMDVUPJPREBLB-UHFFFAOYSA-N 451.548 3.907 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)cc1C 409151829 HTGUILUCYFNQLF-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OC 409212298 OPRWBKJICBSFQI-MTJSOVHGSA-N 498.557 3.929 0 40 JHAB COc1cc(N2C[C@H](C(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)CC2=O)cc(OC)c1OC 575443238 HBRMHQFDWOYYDD-QRWLVFNGSA-N 463.534 3.740 0 40 JHAB CN1[C@@H]2CCNc3ccccc3CN(C(=O)c3ccccc3OCCN3CCCC3=O)C[C@H]1CC2 643589425 YAOJPNCVXHSIMO-XZOQPEGZSA-N 476.621 3.609 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1ccc(F)cc1)CC2 1549166212 BLDMOIGFEBXOOV-JOCHJYFZSA-N 451.542 3.537 0 40 JHAB CC(C)(C)OC(=O)N1CCC(CNCc2ccc(-c3ccc(OCC(N)=O)cc3)cc2)CC1 1656690213 KKRRSFSIXHZPKR-UHFFFAOYSA-N 453.583 3.954 0 40 JHAB COc1cccc(N2CCC(O)(CN3[C@H](Cc4cccc(F)c4)C[C@@H]4NC(=O)CCCC[C@H]43)CC2)c1 2037846845 ZRUOOLQLLGEAAU-FXVJXKIMSA-N 495.639 3.910 0 40 JHAB COc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 879757 HGXYKLKBSPKDER-JOCHJYFZSA-N 451.592 3.635 0 40 JHAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccccc1N1CCOCC1 928389 IVLNRCQODFWCDL-UHFFFAOYSA-N 480.619 3.785 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCCc4ccccc43)c(=O)[nH]c2cc1OC 1222846 LQBKSYLBTKPATP-QHCPKHFHSA-N 474.565 3.829 0 40 JHAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)Nc5cc(C)ccc5C)C4)nc32)cc1 1334336 AERGVZAQDUWJQT-FQEVSTJZSA-N 471.565 3.900 0 40 JHAB CC(C)[C@@H]1Cc2c(sc3nc(SCCN4C(=O)c5ccccc5C4=O)nc(N)c23)CO1 2215109 AFCDTJXWCFHDRC-HNNXBMFYSA-N 454.577 3.759 0 40 JHAB COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(OCC(N)=O)cc2)cc1 2222762 UKACVVCHMMLAPU-AREMUKBSSA-N 498.535 3.762 0 40 JHAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 2412084 XJQRNMYVHWTNQD-AOMKIAJQSA-N 465.502 3.851 0 40 JHAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1ccccc1 3271804 YGKBLGXCDWLEPX-UHFFFAOYSA-N 472.526 3.857 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1 8720285 FLDICFXCYNTZKI-UHFFFAOYSA-N 454.504 3.766 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8894037 QMSXKTOSFWSJAT-GOSISDBHSA-N 488.660 3.578 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c(F)c1F 8898233 AUIFVVJZJFDKNQ-UHFFFAOYSA-N 490.910 3.784 0 40 JHAB COc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 8966344 PKXJOBJHSCRDOJ-INIZCTEOSA-N 450.988 3.884 0 40 JHAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC 9059867 YVQJYQOCUOVWNS-HXUWFJFHSA-N 453.495 3.541 0 40 JHAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccnc3)[C@H]2C(=O)N1c1ccc(Br)cc1 9087350 SMLHYNNBOPRNJA-VAMGGRTRSA-N 450.292 3.895 0 40 JHAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)c(OC)c4)s3)CC2=O)cc1 9199614 PHZPUTAIBMHCPB-INIZCTEOSA-N 452.536 3.891 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 9217072 GRJBZLQNENXZGP-LJQANCHMSA-N 496.585 3.929 0 40 JHAB O=C(O)CCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1Cl 9260837 MMJXMQUEUSMXNF-LJQANCHMSA-N 451.704 3.837 0 40 JHAB CCOCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(C(F)(F)F)cc3)c(=O)c12 9381624 IIMFPZSAIOTVGY-UHFFFAOYSA-N 469.441 3.618 0 40 JHAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9413675 MPYNPVPTHZQAIB-NHCUHLMSSA-N 476.920 3.774 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1 9498755 BLDNWYYAPLYJJT-UHFFFAOYSA-N 453.911 3.986 0 40 JHAB COCCn1cc(C(=O)Nc2cccc(Br)c2)c2nn(-c3ccccc3)c(=O)c-2c1 9661595 XFAOAGCDQAPRBM-UHFFFAOYSA-N 467.323 3.800 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)cc2)cc1 9832193 HJWUXDPAPWBAJT-MUUNZHRXSA-N 498.539 3.670 0 40 JHAB Cc1cccc(Nc2nnc(SCC(=O)N3CCN(C(=O)c4cccs4)CC3)s2)c1 9869363 AGTKWFBMBDRUIU-UHFFFAOYSA-N 459.622 3.728 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1cccc(C)c1 9883621 CFVIYOZEBREJJG-UHFFFAOYSA-N 485.635 3.789 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1 9949155 XTKCDGKKRZCOGP-UHFFFAOYSA-N 492.649 3.884 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCCc4ccccc43)nnc2N2CCOCC2)cc1 9951760 BALREDRASUAEBA-QFIPXVFZSA-N 463.607 3.698 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2ccc(F)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973897 ZRAFMTRHPSQIBR-UHFFFAOYSA-N 490.944 3.833 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccccc3)c12 11696113 ROEARWUIRRHKJM-HXUWFJFHSA-N 460.559 3.696 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)c3ccc(OCc4noc(C)n4)cc3)CC2)c(OC)c1 11969668 DJDXCFVTXZJFFG-UHFFFAOYSA-N 465.506 3.912 0 40 JHAB CC[C@H](CNC(=O)[C@@H](C)Sc1nnc2n(CCCOC)c(=O)c3ccccc3n12)c1ccccc1 12553062 YCOBDLQZSKLGPI-RTBURBONSA-N 493.633 3.871 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)N(C)C)cc1 12604915 RLBWIVOWSXUGFW-QHCPKHFHSA-N 453.564 3.529 0 40 JHAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 12688641 YSYIFAKCPXWCQQ-VWLOTQADSA-N 487.537 3.764 0 40 JHAB CCC(=O)N(c1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)s1)C1CC1 12781729 PZDLJCZDEYIUSA-UHFFFAOYSA-N 480.637 3.901 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12797300 WLIPUTYDISAYLO-AWEZNQCLSA-N 484.475 3.962 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)cc1 12942472 CVZXZPZFXUCIEH-UHFFFAOYSA-N 472.383 3.503 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1 13006409 IYEYKJXDHCVYBP-UHFFFAOYSA-N 484.618 3.956 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13030811 DXYSWQAQLQKOPK-RUZDIDTESA-N 474.540 3.902 0 40 JHAB O=C(CSc1nnc2c(n1)Nc1ccccc1S2)N1CCN(Cc2ccccc2)CC1 13129747 QMFLNBFWXBXZDE-UHFFFAOYSA-N 450.593 3.516 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 13579174 BYAFJRRNIFPOBE-MRXNPFEDSA-N 458.470 3.772 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 13649082 MGEXCGNJYFCLCY-UHFFFAOYSA-N 464.849 3.550 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCCN1CCCCC1)c1cc(Cl)ccc1Cl 13671293 AGWFDIZEVPQADF-UHFFFAOYSA-N 450.432 3.532 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1 14154613 YMDJFKMZXYWIFV-UHFFFAOYSA-N 464.971 3.865 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1OC 14234187 JQGQPANLDMSUMG-UHFFFAOYSA-N 470.320 3.651 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Br)cc2)CC3)ccc1F 15780645 HSYBZUXPSINLDR-UHFFFAOYSA-N 497.386 3.550 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1 16781335 ACIGCKWPIKJBCP-UHFFFAOYSA-N 469.651 3.698 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)N2CCCC2)c1 17909183 DZSAJQOPQZIERA-HSZRJFAPSA-N 496.633 3.743 0 40 JHAB Cc1ccc(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)cc1 18622785 VEBUFZRINZWAIW-OXQOHEQNSA-N 457.577 3.827 0 40 JHAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3C)ccc2s1 20021847 FGXCBVWSOVYFRH-UHFFFAOYSA-N 488.587 3.798 0 40 JHAB COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 20109195 SKTXBSFYMJTDSF-UHFFFAOYSA-N 464.566 3.520 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2cccs2)cs1 20836243 JDWMFGGEFBHMEU-VMPITWQZSA-N 461.590 3.544 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCc2ccc(F)cc2)cc1 22232894 KWCGBHXGBZIXEJ-UHFFFAOYSA-N 460.502 3.626 0 40 JHAB O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24245481 YDMKORZDHGJOQN-UHFFFAOYSA-N 454.552 3.582 0 40 JHAB COc1ccccc1N(CCC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 32859703 SZCVEXVUZHLNNJ-HXUWFJFHSA-N 496.585 3.545 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2cn3c(C)c(C)c(C)nc3n2)sc(C(=O)N(C)C)c1C 32935019 KDTYZPXSXGOKCQ-UHFFFAOYSA-N 489.623 3.634 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)nc2N)cc1 33302017 LRFUTJHLJJTOOX-UHFFFAOYSA-N 472.014 3.742 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 35242362 WXXJKCGAIZVKOQ-QGZVFWFLSA-N 467.595 3.591 0 40 JHAB CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(OC)ccc3OC)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 35946020 ASLWNYVRNCTZOP-MYCYEZBNSA-N 498.535 3.810 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2C)cc1 44792629 BNEGGDNKORRYNP-UHFFFAOYSA-N 455.605 3.802 0 40 JHAB COc1ccc([C@@H](CN2CCOCC2)NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 48361945 YTDFNZWZPJORMT-KAYWLYCHSA-N 487.600 3.746 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H]3COc4ccccc4C3)c2)cc1 48367649 PXJVCSCFIDMDMX-GOSISDBHSA-N 466.559 3.501 0 40 JHAB Cc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1C 57336118 IFTUGEQBSZNSLS-UHFFFAOYSA-N 456.590 3.994 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 67219545 DQKLPNLQBDTXEM-UHFFFAOYSA-N 479.514 3.814 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OCC)cc3)c2=O)cc1 67673557 CANAASRSOOSLQU-UHFFFAOYSA-N 479.558 3.709 0 40 JHAB CC(C)c1cccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1 71328364 KTLVWYDQTAFPQZ-UHFFFAOYSA-N 461.478 3.554 0 40 JHAB COC(=O)c1nc(NC(=O)CSCc2nc3sc(C)cc3c(=O)[nH]2)sc1C(C)C 72404468 PPKURGCBVNNOLI-UHFFFAOYSA-N 452.583 3.531 0 40 JHAB COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)O)N(Cc3ccc4c(c3)OCO4)C2)c1 77272336 QCZCVUBJYKQGOQ-UNMCSNQZSA-N 482.577 3.916 0 40 JHAB in-vitro CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 97653893 BVMVZXZBGJIGHE-XQNSMLJCSA-N 457.486 3.598 0 40 JHAB CCc1cccc(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(OC)cc3)C4)CC2)c1 97943788 DWBVIOXGLKHPQU-DEOSSOPVSA-N 489.576 3.612 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 100398714 VYJVABATGHLSAZ-QCWVNVONSA-N 470.525 3.573 0 40 JHAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 107856991 KZDDYEVFHAZIFZ-UHFFFAOYSA-N 475.574 3.680 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 223478819 KDIYTCITFNYGQY-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223587808 GSJSPNQSZWFQFU-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223622264 GBQRTOFTHDGFLE-HXUWFJFHSA-N 493.629 3.991 0 40 JHAB O=C(NCC1CCCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224004287 KDWWFJOVOAYHDC-UHFFFAOYSA-N 455.624 3.503 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224042014 IFVAOFZXTXIWLV-LJQANCHMSA-N 456.583 3.979 0 40 JHAB CSc1ccccc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224879197 OIYQBEPECCHKCY-UHFFFAOYSA-N 457.017 3.803 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@@H]1C)S(=O)(=O)c1cc(F)ccc1OC 226069517 CSXSOBUFZKPHGY-ZDUSSCGKSA-N 485.375 3.585 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)CCC3CCCC3)C2)CC1 257217714 DAGWLDXHNRFMRY-MHZLTWQESA-N 455.643 3.809 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(F)cc2)cc1OC 260796144 XICLLZJVLGQYRJ-SFHVURJKSA-N 486.565 3.958 0 40 JHAB COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 408552828 VWHKLTUNZFSPEV-MDWZMJQESA-N 459.749 3.770 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408588532 GPEGEZRYYSCRJM-UHFFFAOYSA-N 498.601 3.575 0 40 JHAB COc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408593164 PGFLIAANLVBQLY-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 408615190 NADSKUMFJMOIIU-SFHVURJKSA-N 461.493 3.756 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1 408666412 ZLXQLOWFXFIBMZ-UHFFFAOYSA-N 486.521 3.561 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 408678922 KLXHUYMCCBDOAH-UHFFFAOYSA-N 462.593 3.543 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1cccs1 408770046 SAPRVUDJCPLZFE-CNSVBDKNSA-N 468.600 3.647 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1 409025505 WBJPSQHIJHRHHH-UHFFFAOYSA-N 481.574 3.667 0 40 JHAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)c1 409062128 OEVWNXDRBUSJIG-DNQXCXABSA-O 461.973 3.731 0 40 JHAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3c(CC)cccc23)C1=O 409137158 UFPCGAKHDRURIN-ZHZULCJRSA-N 455.580 3.899 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)c1 409155244 QLIPIXSDLNJVLX-ICSRJNTNSA-N 487.670 3.729 0 40 JHAB Cc1ccc(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 409369684 DVDHJKCQGMADBY-UHFFFAOYSA-N 480.590 3.966 0 40 JHAB CC(=O)NC1CCN(C(=O)C[C@@]2(COc3cc(C)c(Cl)c(C)c3)CN(CC(C)C)CCO2)CC1 585283205 DDEGDFHGLKRGLF-SANMLTNESA-N 494.076 3.580 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2ccc3c(c2)OCO3)Cc2ccccc21 643567103 SBDKIKXJJBKQPM-UHFFFAOYSA-N 486.572 3.712 0 40 JHAB CC(C)CCN1CCOCCOc2ccc(C(=O)N(C)CCO)cc2Cc2cccc(c2)C1 643580203 QRANBSBSHYHFNI-UHFFFAOYSA-N 454.611 3.599 0 40 JHAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNC(=O)Nc4cccc(OC)c4)[C@@H](C)C[C@H]32)cc1 1775964411 QDEKUENMAORLMX-UYGLSEIWSA-N 451.567 3.941 0 40 JHAB biogenic,in-vitro COc1ccc(CNC(=O)c2nc3c(s2)CCN(C(=O)/C=C/c2cccs2)CC3)cc1 2055785498 YICPDCPQGOYZKZ-CMDGGOBGSA-N 453.589 3.784 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc3c(C)cc4cc(OC)c(OC)cc4n23)cc1 877332 MEYABEOWAZHBSU-UHFFFAOYSA-N 466.519 3.726 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 884080 MEPRZDUEKPLBPN-QFIPXVFZSA-N 451.592 3.901 0 40 JHAB CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(I)cc1 944345 UEBHWVYROPKEFX-GOSISDBHSA-N 477.302 3.957 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@H]1c1ccccc1OCC 1008069 UUTMFZORMGPCPZ-KZVLXBEFSA-N 492.597 3.596 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2cc3oc(=O)c(C[C@@H](C)O)c(C)c3cc2Cl)cc1 1302208 TXZRNABNGWSKJU-CYBMUJFWSA-N 473.909 3.872 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3271990 HRCBTXCFQXFASN-UHFFFAOYSA-N 484.645 3.972 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N(C)c2ccccc2)c1 3284517 OWUKIPKXTXVUBV-UHFFFAOYSA-N 453.516 3.891 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 3285538 MUXIAOFEOMNPPO-UHFFFAOYSA-N 485.374 3.619 0 40 JHAB C[C@H](Sc1ncc(-c2ccccc2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8719804 LLIPGXOERHDYFB-KRWDZBQOSA-N 470.620 3.991 0 40 JHAB COc1ccc(-n2ccnc2SCc2nc(CC(=O)Nc3ccccc3OC)no2)cc1 8720172 MHNBKVVYAUJBDT-UHFFFAOYSA-N 451.508 3.746 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3c(C)cccc3C)cc2)n1 8723365 RVOXDJOYPJLTHM-SFHVURJKSA-N 454.552 3.917 0 40 JHAB Cc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 8852806 YYSOCIDHUGUQIB-UHFFFAOYSA-N 455.561 3.770 0 40 JHAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3 8877976 LIAVUWVLJVCJHA-INIZCTEOSA-N 479.529 3.764 0 40 JHAB biogenic O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1)NCCc1ccccc1 8994666 LQZXBSAORVXXBD-UHFFFAOYSA-N 482.943 3.985 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9428280 DESLUJLLHVJIQX-NAVOZUGXSA-N 469.472 3.596 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1OC 9465625 KRCDGZXAXABRAW-UHFFFAOYSA-N 467.449 3.900 0 40 JHAB Cc1csc(SCc2ccccc2C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)n1 9622573 SWQVQBSLPLVNCK-UHFFFAOYSA-N 474.585 3.745 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9670824 STTFQMSTQOUSAB-UHFFFAOYSA-N 461.893 3.575 0 40 JHAB CC[C@@H](c1nnc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C 9745933 XPWRZKNGCSVWLD-XLIONFOSSA-N 478.622 3.805 0 40 JHAB COc1cc2c(cc1NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1)oc1ccccc12 9762720 DRFANAAIVXBEHV-SFHVURJKSA-N 465.893 3.861 0 40 JHAB CCc1ccccc1NC(=O)c1cn(C2CC2)c2cc(N3CCN(C(C)=O)CC3)c(F)cc2c1=O 9789587 LLOSTTQTSDPGGX-UHFFFAOYSA-N 476.552 3.959 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9863209 JKGQVAGGXYDGTK-WMZOPIPTSA-N 472.958 3.569 0 40 JHAB O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1)c1ccccc1 10214880 PWSHYIAUKLHBIT-UHFFFAOYSA-N 463.433 3.622 0 40 JHAB COc1ccc(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1S(=O)(=O)N(C)C 10237048 LWHPNXKXKISCAZ-UHFFFAOYSA-N 488.566 3.642 0 40 JHAB CSc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 10895173 WYJDXALAYGHOPK-QGZVFWFLSA-N 455.399 3.963 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCSc4ccc(F)cc43)CC2)cc1 10964088 WQVWJOIYGHPLOZ-HXUWFJFHSA-N 464.584 3.588 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)Cc2ccc(OC)c(OC)c2)sc2c1CCCC2 11527415 FLONVDJGNDNDKF-CQSZACIVSA-N 475.563 3.934 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC(C)CC3)c12 11696186 CFTAFOQPSRVWKF-INIZCTEOSA-N 458.609 3.700 0 40 JHAB Cc1ccc2[nH]c(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2c1 12529491 FEXDWFHHDQYDSR-AWEZNQCLSA-N 468.564 3.581 0 40 JHAB O=S(=O)(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12560980 YURQVCAFNBWRTL-UHFFFAOYSA-N 488.431 3.966 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1)N1CCN(c2ccccc2)CC1 13073465 VFJMRPSCOCJXJM-UHFFFAOYSA-N 455.624 3.752 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 13130021 OPYKRYYFMWUOHH-XMMPIXPASA-N 453.514 3.813 0 40 JHAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1 13145510 WQXRBKPNHAJURD-UHFFFAOYSA-N 487.390 3.921 0 40 JHAB COc1ccc(CCN(C)C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1OC 14114773 ZCCMCTXEVLKBFO-UHFFFAOYSA-N 469.588 3.905 0 40 JHAB O=C([C@@H](Sc1nnc(N2CCCC2)n1C[C@H]1CCCO1)c1ccccc1)N1CCCCC1 14247604 HBODOGFQRBJXDZ-RTWAWAEBSA-N 455.628 3.903 0 40 JHAB O=C(C[C@H]1C=CCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 14633546 ITUOBTLRZLLCPL-KRWDZBQOSA-N 460.527 3.934 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@H]1OC(=O)c2ccccc21 14700353 BCWHTCVOEPCIGM-OAQYLSRUSA-N 458.536 3.500 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)N(C)C)cc1 15387769 FBXXGUXANXDIMI-DEOSSOPVSA-N 467.591 3.837 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)COc2ccccc2Cl)c1 15962188 BRJRHSDFGXRBIT-UHFFFAOYSA-N 466.003 3.988 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969084 GQWZWBHCJPUACB-MVPDCNEZSA-N 499.998 3.854 0 40 JHAB biogenic COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 16038308 GIBITXFXFSWMPN-UEQSERJNSA-N 469.472 3.596 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)CC1 16045624 JFAOWXRSWRUSEM-UHFFFAOYSA-N 485.631 3.958 0 40 JHAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1 16194615 ZNPHRMBGBDMATI-UHFFFAOYSA-N 454.379 3.961 0 40 JHAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)c1C 16350090 QWXZINCMERBGBP-UHFFFAOYSA-N 479.602 3.832 0 40 JHAB C[C@]1(CN2CCCC2)COc2c(I)cc(I)cc2C1=O 16578167 RNZUKTHJGBVSBO-HNNXBMFYSA-N 497.114 3.573 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)cc1 18244843 PALNRDLUJQCCEN-MBPAZGTNSA-N 490.556 3.969 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20010164 AJRKTOOFOPZRAZ-FQEVSTJZSA-N 452.576 3.806 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c(Cl)c1 20482679 NUDXOUNLKVZNPE-UHFFFAOYSA-N 475.350 3.583 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Br)cc2)c1 22229800 NYNISQTZOCOJMK-KRWDZBQOSA-N 453.358 3.558 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852247 UBJGXPKQOYDHSO-KRWDZBQOSA-N 471.514 3.759 0 40 JHAB CCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc(O)c2ccc(Cl)cc2n1 23935982 GZQSGQFXVBLZEW-UHFFFAOYSA-N 472.336 3.684 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCN([C@@H](C)C(=O)Nc4ccc(F)cc4Cl)CC3)cccc2c1 24669320 ZECITPXPVDEKKJ-INIZCTEOSA-N 490.988 3.669 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3nc(C)c(-c4nccn4C)s3)CC2=O)cc1Cl 25143653 FSOLQFHIRVWCEM-LBPRGKRZSA-N 475.958 3.514 0 40 JHAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc3c(c2)OCCCO3)c1=O 28526861 DIXYUQYJUFFREY-UHFFFAOYSA-N 470.551 3.873 0 40 JHAB Cc1cc(N2CCN(c3nc(CN4CCC(C)CC4)nc4sc(C)c(C)c34)CC2)n2ncnc2n1 30587608 AHNJORXDZDJWIW-UHFFFAOYSA-N 491.669 3.613 0 40 JHAB Cc1cccc(C)c1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 30595728 BVAXCEDZXVNJLJ-QGZVFWFLSA-N 469.529 3.656 0 40 JHAB O=C(Nc1cccc(-c2ccn[nH]2)c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 31588474 SBUUNHDCQZDHFN-UHFFFAOYSA-N 461.341 3.532 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)c2)cc1 32721283 UURBUYNHIRKIPT-DEOSSOPVSA-N 485.581 3.976 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC[S@](=O)c4ccccc4)nnc23)c1 32935023 CYIONOJAQDDOPU-MGBGTMOVSA-N 476.583 3.942 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)N(C)C[C@@H]3COc4ccccc4O3)[nH]c(=O)c2c1C 32966804 VRASGVFHDPHDRX-LSDHHAIUSA-N 459.593 3.522 0 40 JHAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nnc12 33255058 DORAIURKLRYQOR-UHFFFAOYSA-N 487.969 3.856 0 40 JHAB CCOc1ccc(NC(=O)CCCNC(=O)c2nc(SC)ncc2Br)cc1 41157207 VBIVSJUONXPPTO-UHFFFAOYSA-N 453.362 3.508 0 40 JHAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1ccccc1Cl 44803293 WKRCBRBWIOOOGH-UHFFFAOYSA-N 457.983 3.766 0 40 JHAB COc1cccc2c1Oc1c(c(=O)n(-c3ccccc3)n1CC(=O)NCc1ccc(F)cc1)C2 45922661 SGPDCSHEVXRSKO-UHFFFAOYSA-N 459.477 3.800 0 40 JHAB COc1ccccc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)Cc1nnnn1C[C@@H]1CCCO1 57607629 YTHSDLOFFWSDKV-QHCPKHFHSA-N 488.592 3.521 0 40 JHAB O=C(c1ccccc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 64789724 QDKSLZXAFJVIKS-UHFFFAOYSA-N 463.515 3.730 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN(C)CC(=O)Nc2ccc(C)cn2)c2c[nH]c3ccccc23)cc1 78729585 WWIILMAICVCILG-HSZRJFAPSA-N 485.588 3.699 0 40 JHAB CC(C)[C@@H](CC(=O)N1CCN(C)CC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115250 YHXSIKPNVNWSPQ-GOSISDBHSA-N 450.535 3.775 0 40 JHAB biogenic Cc1cc(C)cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)n3nc(N)c5c(C(F)(F)F)cc(C)nc53)[C@@H]4C2=O)c1 100487488 LICFFSBCOIRQAV-YRHGQSLTSA-N 497.477 3.584 0 40 JHAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2 100938319 GZUVABZPFJHSKM-ORAYPTAESA-N 479.952 3.601 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101343739 CORTVJDNQYEVRF-NWFVXXGESA-N 474.319 3.872 0 40 JHAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 102187516 GYUWCOZMPWLNIL-HZPDHXFCSA-N 450.516 3.534 0 40 JHAB COc1cccc(C(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4cc(C)ccc4N32)c1 103460055 JWFDDJDRUOIUDR-YZWPFYHMSA-N 486.568 3.641 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)/N=c1/sccn1Cc1ccc(Cl)cc1Cl)C2=O 104944459 XNMAOGITTLMREX-YODADGCNSA-N 481.405 3.833 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4c(OC)cccc4OC)c3)nn12 108087153 JZRCEUJUYFVHJC-UHFFFAOYSA-N 482.591 3.868 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1 113562454 TUJBIJVRVBKYNW-FYCOFBDGSA-N 465.314 3.997 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 113936293 GOLTYLLRSOUMRJ-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223578400 DSYKKOBKERJEMA-HXUWFJFHSA-N 493.629 3.991 0 40 JHAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)OC)cc1 223698775 PJRDYIMHPBAODL-DHIUTWEWSA-N 450.564 3.807 0 40 JHAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 224090327 KAPAFIAGEXREDX-SFHVURJKSA-N 490.632 3.862 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccccc1Cl)O2 224492459 AMVAWZCSUJDEKO-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc2c(c1)OCCO2 224816598 YBUIFVPBVKOFSA-UHFFFAOYSA-N 481.574 3.629 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccccc2F)cc1 226022326 PUXKQJWBDDCKAT-UHFFFAOYSA-N 454.523 3.751 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cc(C)c(O)c(Br)c2)cc(OC)c1OC 226244034 JFUVAVXXLYGBER-UHFFFAOYSA-N 455.330 3.616 0 40 JHAB COCCN1CC[C@@H](CNC(=O)[C@]2(Cc3ccc(-c4cc(F)ccc4OC)cc3)CCCO2)C1 257209729 BRRCXZCYDYWTIS-KDYSTLNUSA-N 470.585 3.678 0 40 JHAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2Cc2ccnc(N3CCCC3)n2)c1 257220019 DJFCVJDSLFBXMI-HSZRJFAPSA-N 459.598 3.946 0 40 JHAB O=C1CNC(=O)N1CCCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257236243 HBILLBHOURFJKL-HXUWFJFHSA-N 474.483 3.687 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260905872 PJTLOVYWNDBHAQ-JOCHJYFZSA-N 487.666 3.731 0 40 JHAB CC(C)C(=O)N1CCC2(CC1)COc1ccc(N(C)c3ccccc3)cc1S(=O)(=O)N(C)C2 306140201 UMRXREPZDVBOMB-UHFFFAOYSA-N 471.623 3.732 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCc2ccccc2C1 408527032 DDPWFRIHAUAIOX-UHFFFAOYSA-N 462.571 3.792 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)CC1=O 408668127 QWTZHLGWIBKHPL-JXFLDXSNSA-N 496.563 3.819 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@@H]1c1cccs1 408874629 CUKBHNMKYRWVMW-MUMAZLPKSA-N 459.980 3.535 0 40 JHAB CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)CCCn3ccnc3)C2)CC1 643563611 GEUJZWDQWWVDJY-UHFFFAOYSA-N 466.626 3.926 0 40 JHAB CN1CCOCCCCC2(CCN(C(=O)c3cccc(N)n3)CC2)COc2ccccc2C1 643580346 VSJJMICHZRDVHL-UHFFFAOYSA-N 452.599 3.598 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C 676600 NVJOFIUTLVFMNZ-UHFFFAOYSA-N 461.341 3.762 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 927710 CBDYZXMQLJMLDX-UHFFFAOYSA-N 476.581 3.879 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C(C)C)c1 3248643 AYEFKLZXIWZUDC-RPWUZVMVSA-N 485.650 3.665 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)CC1 3409943 LOZIAGRABLPRLS-UHFFFAOYSA-N 457.596 3.515 0 40 JHAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@H](C)C2)cc(Br)c1O 4083952 OWDKJMRPVXKRPH-SIMVJXQJSA-N 453.333 3.913 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6074874 NLHCQPHCQVZXQX-SFHVURJKSA-N 485.997 3.780 0 40 JHAB COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 6322127 ZBPLKXJVZCWWBU-SANMLTNESA-N 486.620 3.822 0 40 JHAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 8601352 KIGLQGYAVBZEDA-OAQYLSRUSA-N 456.926 3.961 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2cccs2)cc1 8672208 SAHMWTZRNLDSFY-WIOPSUGQSA-N 497.661 3.984 0 40 JHAB CCCCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N(C)c3ccccc3)c2C)cc1 8755157 PUADCTIEELZCEU-UHFFFAOYSA-N 477.608 3.741 0 40 JHAB C[C@@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2C1 9292727 FDYSDBVLLPIAFP-GOSISDBHSA-N 457.578 3.887 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3cn(CC)nc3c(=O)n2Cc2ccccc2)cc1 9300004 MJLLPPDOYAJYEC-UHFFFAOYSA-N 463.563 3.791 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccc(Cl)cc2)cc1 9360935 XEISAESBJXQIGZ-FQEVSTJZSA-N 488.009 3.906 0 40 JHAB CCn1c(CN(C)[C@@H](C)c2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9366962 YDSALRZYHGNTQC-KRWDZBQOSA-N 499.662 3.880 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)c1 9443285 HPFGJRYMZMLCFK-UHFFFAOYSA-N 470.931 3.740 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9494696 WYZSPRYGEPWYEV-REWPJTCUSA-N 476.533 3.737 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1 9518577 NBLIAYDMFIYQBL-UHFFFAOYSA-N 481.578 3.986 0 40 JHAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3Cl)CC2)c2ccccc21 9518819 LRHIMGWWNSZXMD-UHFFFAOYSA-N 480.996 3.695 0 40 JHAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCCN4c3ccc(Br)cc3)n(C)c2=O)c1 9519009 VJKJJGGKMOFSJR-UHFFFAOYSA-N 494.393 3.866 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 9602369 GPDBDDAWPGXTIX-KRWDZBQOSA-N 469.519 3.938 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)ccc1C 9666246 AGEHRZFSICEORC-UHFFFAOYSA-N 498.605 3.624 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1 9779888 CJWACMGAOZMDGL-UHFFFAOYSA-N 463.559 3.820 0 40 JHAB CN(CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)S(=O)(=O)c1ccc(Cl)s1 9816760 SXBQHGKDQGVIGI-UHFFFAOYSA-N 480.015 3.646 0 40 JHAB CCCC(CCC)C(=O)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21 9823989 XMZJAPQVRXRFNR-UHFFFAOYSA-N 474.403 3.736 0 40 JHAB CCOc1ccc(C(C)C)cc1S(=O)(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O 9844632 ULFVCEDSNYUHDA-UHFFFAOYSA-N 459.543 3.550 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N3CCCC3)n1-c1ccc(C)cc1)CC2 9847265 QAILXNJTIORPNI-UHFFFAOYSA-N 493.633 3.870 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)c1 9885177 YNSAKLWLSOZOOT-UHFFFAOYSA-N 493.614 3.517 0 40 JHAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1 9951284 NYZHKWLRXOPTTN-ZHRRBRCNSA-N 486.981 3.984 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccccc3)CC2)cc1 9957633 JPVZDFBBIPJTSO-HSZRJFAPSA-N 470.591 3.628 0 40 JHAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 9982784 WKSPEVPJKVFPLW-UHFFFAOYSA-N 458.470 3.677 0 40 JHAB C[C@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 10119310 KYQGWGVZMYZKFQ-HNNXBMFYSA-N 455.001 3.655 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1S(=O)(=O)N1CCOCC1 10630979 LIIQDDAGDGDBKK-UHFFFAOYSA-N 496.585 3.998 0 40 JHAB COc1ccc(CN(CC(F)(F)F)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 10998419 AYTFQXORTWDMAY-UHFFFAOYSA-N 484.540 3.995 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341895 YFPUCHFRNPTYEX-LJQANCHMSA-N 451.552 3.508 0 40 JHAB CCc1cccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)c1 12414805 UYZMIODJTXCRPY-UHFFFAOYSA-N 460.515 3.592 0 40 JHAB COc1ccc(C2=NN(C(=O)CN(C)Cc3ccccc3N3CCOCC3)[C@@H](c3ccco3)C2)cc1 12523331 VGTLMJKVNJLSOS-AREMUKBSSA-N 488.588 3.935 0 40 JHAB O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12559547 PSRZGCLBINUOOI-UHFFFAOYSA-N 498.914 3.896 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)ccc2Cl)cc1 12584979 FFZGFLYLRFKHSK-HUUCEWRRSA-N 452.960 3.789 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1C 12606549 QUXLMPXMUJBJNK-UHFFFAOYSA-N 452.628 3.636 0 40 JHAB CC(C)n1nccc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 12607992 JHMKMPMWXFVYBS-UHFFFAOYSA-N 457.579 3.901 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1OCC 12774705 GJTCSHFFRMAXQB-UHFFFAOYSA-N 496.995 3.764 0 40 JHAB CCOC(=O)c1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc1 12944042 UFKGCXRTPHXMOI-JOCHJYFZSA-N 471.513 3.589 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 12984889 MSZXFZQWMLGZGM-INIZCTEOSA-N 497.539 3.837 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc([C@@H](C)Oc4ccc(F)cc4)oc3=S)CC2)cc1 13070787 CBWPBAWUOPVZFU-QGZVFWFLSA-N 492.598 3.757 0 40 JHAB COc1ccc([C@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1 13102134 DQPQCGLDRLXNNV-XMMPIXPASA-N 486.615 3.548 0 40 JHAB CCOc1ccc(NC(=O)/C=C/c2ccc(OC)cc2OC)cc1S(=O)(=O)N1CCCCC1 13149509 OKJDKNLCKXBELX-UKTHLTGXSA-N 474.579 3.929 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCC1 13501872 DBDYGTSHRVJPCM-OAQYLSRUSA-N 493.029 3.790 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)c1 13504709 HAGJLAALJOYIHH-SANMLTNESA-N 470.577 3.650 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2ccccc2F)cc1 13509032 LNTLTOHYEBBSSX-SANMLTNESA-N 489.551 3.670 0 40 JHAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N4C[C@H](C)O[C@H](C)C4)ccc3c2=O)cc1 13654353 WITKUJNKWSKRJG-IYBDPMFKSA-N 453.491 3.917 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)cc1 13715878 ARPBFDCLQSJQAI-FQEVSTJZSA-N 450.532 3.966 0 40 JHAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O 14067217 PCGHNWNOZNVOLY-CVEARBPZSA-N 465.575 3.876 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)sc2c1 14462541 WGOMGKRIZFDQJL-WGERFFLFSA-N 487.647 3.846 0 40 JHAB CCCCCCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1 15922158 MEBBLSIPBSUOHQ-OAQYLSRUSA-N 460.596 3.516 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Cl 16046304 ZIFXFCGASQKPKA-UHFFFAOYSA-N 458.923 3.824 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)Cc2ccccc2)c1 16186718 JPHKNLGZKITADN-UHFFFAOYSA-N 468.575 3.553 0 40 JHAB Cc1cc(C)c(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)n2)c(C)c1 16445251 HGMAWLUSSWOYMK-UHFFFAOYSA-N 487.603 3.766 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 16470834 HVDODPAENJKMLI-NRFANRHFSA-N 472.998 3.768 0 40 JHAB c1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1 19369670 GXZKWAVQVCLEFP-QFIPXVFZSA-N 457.563 3.836 0 40 JHAB aggregator Cc1ccc(=O)n([C@@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 19823412 KKBPDCQHLJRYPG-ZWDKTXKMSA-N 473.548 3.577 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccccc1-n1ccnc1 20460417 XLCAVFYTGCREDA-UHFFFAOYSA-N 460.559 3.769 0 40 JHAB C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 20467146 KAJQAPBZMVZVNH-JARDFVOOSA-N 463.622 3.956 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c(Cl)c1Cl 20484865 OMNRQLLPNBMLPJ-UHFFFAOYSA-N 488.374 3.999 0 40 JHAB COc1cc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)cc(OC)c1 21657129 VJESOHGQSBQBCV-UHFFFAOYSA-N 465.579 3.551 0 40 JHAB COc1ccc(CCNCc2ccc(OCc3nnnn3-c3ccc(C)cc3)c(OC)c2)cc1OC 22108199 GQVSMMWBRVYLAS-UHFFFAOYSA-N 489.576 3.908 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1 22271662 FHDOLIKHXRBQQA-DEOSSOPVSA-N 466.559 3.816 0 40 JHAB COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(CN2CCN(c3ccccc3)CC2)cc1=O 22698698 VMFZEFZIGABNOD-UHFFFAOYSA-N 480.996 3.780 0 40 JHAB Cc1ccc(-c2c(C)sc3nc(CN4CCCN(CC(=O)NC(C)(C)C)CC4)[nH]c(=O)c23)cc1 22788025 PJHNZEHSDOSHTC-UHFFFAOYSA-N 481.666 3.691 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2nc(-c3cccs3)oc2C)c1 24357903 YZZHHIWSNFARGN-UHFFFAOYSA-N 463.581 3.932 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 24528747 NDOGKVJQVFREKT-OALUTQOASA-N 489.638 3.504 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc3c(c2)OCCCO3)c1 25012419 LJKUPEIMJSJJEQ-UHFFFAOYSA-N 473.595 3.731 0 40 JHAB O=C(NCCN1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109862 QSVNVKOSMVILKS-QGZVFWFLSA-N 476.470 3.527 0 40 JHAB NC(=O)COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1 27664562 XJQMAJCOUSYIIF-VWLOTQADSA-N 472.476 3.531 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 32947286 NOHNXROWPCODRV-IRXDYDNUSA-N 472.563 3.636 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 34872880 LVUQYIBHUTZDCJ-HSZRJFAPSA-N 485.631 3.833 0 40 JHAB COc1ccccc1C(=O)Nc1ccc2c(c1)nc(-c1c(O)c(C(=O)N3CCCC3)cn1C)n2C 36369892 LZSATRDCSZCOPO-UHFFFAOYSA-N 473.533 3.781 0 40 JHAB biogenic Cc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)Nc4ccc(Cl)cn4)C3)o2)cc1 40148916 ZAACAKCCSQSBFO-KRWDZBQOSA-N 453.930 3.903 0 40 JHAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCN(C(=O)C3CC3)CC2)o1 40488404 RFRRMCMMELBPRP-UHFFFAOYSA-N 451.548 3.541 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472891 UGOBQPDLVYMCOH-UHFFFAOYSA-N 461.949 3.914 0 40 JHAB O=C(c1cnc2ccc(F)cc2c1N1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCCC1 67287965 SOMVNUVOMYVENJ-UHFFFAOYSA-N 462.525 3.661 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cccc(SC)c3)C3=C2C(=O)OC3)cc1 67288951 BPFFOBJTYFSLGP-FQEVSTJZSA-N 455.561 3.646 0 40 JHAB CCn1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)c2ccc(C)nc21 89305555 RDLXFCYQKXQDLW-UHFFFAOYSA-N 476.558 3.802 0 40 JHAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 96402881 YLUQWJAHLLAJBJ-IZXSZHORSA-N 451.526 3.888 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 100398980 HPVLVWRGINXZCD-WKZKVMAPSA-N 460.530 3.879 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 107878977 GXZNSBPXVCDSBV-UHFFFAOYSA-N 453.520 3.772 0 40 JHAB COC(=O)C[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(F)c(Oc2ccccc2)c1 199417193 WTVPMUAXEGBTIZ-OAQYLSRUSA-N 476.460 3.635 0 40 JHAB CC(=O)Nc1ccc(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)cc1 217553375 AHBMKERMRXEEBB-OWOHPLISSA-N 456.930 3.835 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 222386155 PAZQMRULSKNSRU-CQSZACIVSA-N 453.764 3.953 0 40 JHAB Cc1ccccc1OCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 223688055 JQFKBBIPZQKFSG-UHFFFAOYSA-N 464.893 3.628 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3ccccc32)cc1 223999387 GKQADPQBHNHZIM-VWLOTQADSA-N 480.586 3.763 0 40 JHAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(c4ccccc4)CCOCC3)c2)CC1 224503874 HFLPYLIXCYFSRE-UHFFFAOYSA-N 456.608 3.585 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224566846 FBQCLUVPHMHAFC-DEOSSOPVSA-N 487.666 3.649 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224783453 ZUTUCUPYXUHTCP-QFIPXVFZSA-N 464.031 3.797 0 40 JHAB COc1ccc(CN(C(=O)COc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 224955444 GPANRVJUINKYJU-LJQANCHMSA-N 454.567 3.949 0 40 JHAB CCCOc1ccc(-c2nc3sc(=Cc4cc(Br)ccc4OC)c(=O)n3n2)cc1 254382515 CMXPWOYZWWPNJW-UHFFFAOYSA-N 472.364 3.926 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2 257201504 AHXSXBPQNNVZTE-GOTSBHOMSA-N 472.589 3.961 0 40 JHAB COc1cccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)c1 257313105 URBFUPDRYOTJFH-UHFFFAOYSA-N 486.996 3.899 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260797331 PGLDSHBKNKRJMO-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O 260922276 GDPGGNZAVGTMED-MRXNPFEDSA-N 476.982 3.852 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1 408583767 JVRPQPOMABNAJU-UHFFFAOYSA-N 488.606 4.000 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)sc2c1CCC2 408624979 HFJCNAMJAZWJQL-UHFFFAOYSA-N 471.000 3.780 0 40 JHAB 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)cc1 408645207 HTFHKMYCVXCXGZ-IHRWGBAVSA-N 474.944 3.942 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1C 408651005 ALVFYDJKFQNCGV-XQOSCOKLSA-N 494.547 3.677 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408674125 YKZKNDLVKSXXDL-SUSMOJJHSA-N 470.525 3.573 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)c1 408705823 ODRVNDJAULLBJU-UHFFFAOYSA-N 497.573 3.594 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(CCc3ccccc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 408733762 QABHZSOXYMKRAD-ZEQRLZLVSA-N 475.548 3.948 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1OCC 408737983 HEAVCFPYPRWWSJ-FBHQFGEZSA-N 482.989 3.850 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OC(C)=O 409365963 YDKHLEOVJBUWAL-JAIQZWGSSA-N 454.504 3.912 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 409409637 JBKFRFCMQRONJY-OAHLLOKOSA-N 464.609 3.905 0 40 JHAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1ccnc1C 585274165 WYZYBDXDHJXQRR-MUUNZHRXSA-N 495.620 3.620 0 40 JHAB COc1ccc([C@H](CC(=O)NC2CCN(Cc3ccccc3)CC2)c2oc(C)cc(=O)c2O)cc1 1547138846 HIJSCNITVSBCAK-DEOSSOPVSA-N 476.573 3.965 0 40 JHAB biogenic CN(C(=O)CN1CCN(c2cccc(F)c2)C(=O)C1)[C@]1(c2ccccc2Cl)CCCCC1=O 1615055885 RWXPHOLBVXYVIC-VWLOTQADSA-N 471.960 3.625 0 40 JHAB Cn1c(SCC(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)nnc1-c1cccnc1 1338858 LOMQCAJZNWHERZ-UHFFFAOYSA-N 462.510 3.999 0 40 JHAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(I)cc2C)cc1 2380194 QIDLRPLWVWTGPB-UHFFFAOYSA-N 485.325 3.916 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(=O)Nc1ccc(Cl)cn1 2639223 ZNZVROUWXJMIEH-INIZCTEOSA-N 499.976 3.666 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O 2649018 LKDOKHSXBBWUFS-UHFFFAOYSA-N 456.307 3.995 0 40 JHAB COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc(OC)c1 2653247 SIWCGGLBKXYMLW-UHFFFAOYSA-N 484.530 3.609 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1 2723492 YCEZKHRHKDGUDZ-UHFFFAOYSA-N 458.540 3.808 0 40 JHAB CCOC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)n1-c1ccccc1 3226136 RIGMLDMYLPURGW-UHFFFAOYSA-N 486.619 3.764 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCCc1ccc(Cl)cc1 3395530 WXSANSGMNFHCSS-UHFFFAOYSA-N 499.416 3.684 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1 6237738 OXAATZUTCHRZIE-XGHXRCDJSA-N 459.354 3.715 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc(C)c(C)c1 8604769 HXQDRJGAUKVQBC-UHFFFAOYSA-N 486.615 3.972 0 40 JHAB CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC2(N3CCCCC3)CCCCC2)c1 8708441 HUXAUXCAQWRTOX-UHFFFAOYSA-N 486.476 3.666 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)C(C)(C)C)[C@@H]2C1=O 8738723 KRFDNMSIZGUOFU-CBPXPLCBSA-N 458.514 3.604 0 40 JHAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3C)s2)n1 8868057 YYQZVXIWCHOTDB-UHFFFAOYSA-N 470.001 3.628 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)c(Cl)c1 8881866 HVLONEYFZQHQMB-UHFFFAOYSA-N 479.769 3.806 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(=O)N1CCc2ccccc21 9050594 IBMOGEGZUZOZSJ-IBGZPJMESA-N 490.581 3.568 0 40 JHAB O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9155516 NIKCZVMAVDDMLW-FQEVSTJZSA-N 484.603 3.915 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2 9301032 SNKBIPRIJQLTQI-QGZVFWFLSA-N 474.542 3.994 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1ccc(OC)c(OC)c1 9347924 VGNZNOMGMVJTIU-LJQANCHMSA-N 465.487 3.729 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc1 9384454 GEQCXOLRIQZJTF-MRXNPFEDSA-N 458.561 3.853 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc1OC 9405217 RYIITHJVUCVVEY-UHFFFAOYSA-N 497.964 3.636 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9464899 KFVQGFAOAMIGPN-UHFFFAOYSA-N 453.524 3.833 0 40 JHAB CCN1C[C@H](CN(C)C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)Oc2ccccc21 9549097 ZMRJAUVZKKOUHS-FQEVSTJZSA-N 479.606 3.510 0 40 JHAB Cc1ccc(Nc2nc(COC(=O)[C@H]3Cc4ccccc4CN3S(C)(=O)=O)cs2)cc1 9586095 VRFUSBRTQBWDMD-HXUWFJFHSA-N 457.577 3.625 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9590588 MEUTURHGAWDURF-RGFVMQALSA-N 497.642 3.737 0 40 JHAB COc1ccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 9637318 SFBUJTJHEIASCR-VMPITWQZSA-N 478.954 3.904 0 40 JHAB Cc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 9643156 UHZRKIAROOGLRK-UHFFFAOYSA-N 452.458 3.722 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCCCC1 9703726 GIYPCTGBGVNPSY-UHFFFAOYSA-N 484.496 3.984 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(F)c(Cl)c3)cs2)cc1 9828656 XSRJGCUWNFFBKL-UHFFFAOYSA-N 455.920 3.926 0 40 JHAB CCOC(=O)N1CCN(C(=O)[C@H]2CS[C@@H](c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)CC1 9850241 QIHKRSCCLPMJFE-MJGOQNOKSA-N 484.018 3.992 0 40 JHAB O=C(CNc1ccccc1Oc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9873944 YTTIBRGAVPCSOC-UHFFFAOYSA-N 467.547 3.550 0 40 JHAB COC(=O)c1ccc(CSc2nnc(-c3ccc4c(=O)n5c(nc4c3)CCCCC5)o2)o1 9960429 JQRFNPXXLWSCRU-UHFFFAOYSA-N 452.492 3.845 0 40 JHAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCCc1ccccc1 9969548 XKIZVHQNVXZQQK-UHFFFAOYSA-N 457.578 3.515 0 40 JHAB Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1c1ccc(Br)cc1 10252093 BILGOTOIKTYWBC-UHFFFAOYSA-N 486.757 3.513 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1(S(=O)(=O)c2ccccc2)CCCC1 11327820 QFRVDYQUVAKYQC-UHFFFAOYSA-N 476.620 3.586 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 11532872 HBKVPXSBZRRFSZ-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB Cc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1N1CCCC1=O 11742732 CURHFMUBMSJNIT-FQEVSTJZSA-N 461.971 3.567 0 40 JHAB CC(C)Oc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914537 LXXCBNGPGFDJOW-OAHLLOKOSA-N 456.358 3.659 0 40 JHAB O[C@@H](COc1ccc(Br)cc1Br)CN1CCN(c2ccc(F)cc2)CC1 12420375 YKBNWAUOCJNHII-QGZVFWFLSA-N 488.195 3.913 0 40 JHAB Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccnc4)C[C@H]2C(=O)N3)c1C 12604806 ZRHVZESIBKIHCH-RDPSFJRHSA-N 454.530 3.721 0 40 JHAB biogenic,in-vitro COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)N2CCCCC2)cc1 12687754 ABOWKAUTMGVAJY-FQEVSTJZSA-N 496.589 3.909 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C3CCCCC3)C3CCCCC3)C2=O)cc1OC 12868542 SUVGQLYTFHIWEY-SANMLTNESA-N 471.598 3.965 0 40 JHAB CCOc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc(Br)c1OC 12904868 ZTGZZGHHMFGMHJ-UHFFFAOYSA-N 455.393 3.621 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@@H](C)C(=O)NCc1ccco1 12919377 DAIGPGDNQNVSAN-SJCJKPOMSA-N 473.378 3.686 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)cc1F 12993076 LITIHPIAFDAEOL-UHFFFAOYSA-N 486.565 3.936 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(c3ccccc3OC)CC2)cc1 13505018 QHCPKPSGEISUTD-SANMLTNESA-N 488.567 3.789 0 40 JHAB Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 13564947 DAKKZUXILBZJMK-UHFFFAOYSA-N 480.565 3.731 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1Cl 13567120 YULPFEHBKRQDRT-OAHLLOKOSA-N 480.970 3.549 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccccc2)cc1OC 15228209 CJOQCGIWXXMAHI-FQEVSTJZSA-N 482.602 3.815 0 40 JHAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cs2)c(OC)c1 15883847 LSXIUKLQMMIJOT-UHFFFAOYSA-N 461.565 3.570 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 16193091 LUUGZKZNPSNBOM-IBGZPJMESA-N 495.601 3.809 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)C1=O 16694995 NRLVNZLTKAIGAD-HSZRJFAPSA-N 499.593 3.851 0 40 JHAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)N1CCN(c2ccccn2)CC1 18245091 FWKWQXVIECEJFX-HHHXNRCGSA-N 465.557 3.847 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 19568050 XAMKJDCIXFFBCC-RUZDIDTESA-N 485.636 3.794 0 40 JHAB COc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1OCc1ccccc1 19888758 QIBHWRCZQUOSTI-UHFFFAOYSA-N 466.603 3.922 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 20022858 HZXIEAFWQUYKNX-MRXNPFEDSA-N 466.987 3.779 0 40 JHAB CC(C)Oc1ccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 20492046 IJERCTNNSZSDRP-UHFFFAOYSA-N 496.585 3.757 0 40 JHAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3OC)c3nc(C)ccc3c2=O)cc1 20579662 PHRUYTLCARMJSJ-UHFFFAOYSA-N 487.512 3.600 0 40 JHAB Cc1cccc(Cn2cc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)nc-3c3cc(F)ccc32)c1 20937169 NHBUJKGNJLYRNX-UHFFFAOYSA-N 498.514 3.844 0 40 JHAB CCCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)c(OC)c2)N2CCOCC2)cc1OCC 21197875 UPAXREWTLNBSLA-NRFANRHFSA-N 472.582 3.695 0 40 JHAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)ccc1OC(C)C 22516836 RIBAFHYNVWNFJY-UHFFFAOYSA-N 495.041 3.994 0 40 JHAB NC(=O)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 22688950 BEYOXUPHNDHLEB-JOCHJYFZSA-N 460.921 3.900 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccccc3)nc3ccccc23)NC(=O)N[C@H]1CC 23956115 NPKJQFUBWFVPJL-IBGZPJMESA-N 459.502 3.967 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc1 24108489 MWQOEKMIMFHMMY-QHCPKHFHSA-N 489.663 3.727 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610791 RHTAGSUUUPPBDO-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 24750483 RMBWODXMDOWBBB-WBVHZDCISA-N 482.528 3.524 0 40 JHAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCC(c2c[nH]c3ccccc23)CC1 25162425 BJIYFKJSGACTDS-QHCPKHFHSA-N 455.555 3.866 0 40 JHAB CCOc1cccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1OC(F)F 32753647 NRQCKZJEDYKBLE-UHFFFAOYSA-N 463.886 3.947 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)C1=O 32835414 UHKDBWQUECYMDL-UUOWRZLLSA-N 462.531 3.876 0 40 JHAB C[C@H](NC(=O)COC(=O)C1CCN(C(=O)NCc2ccco2)CC1)c1ccc2c(c1)CCCC2 32937789 LHTVNKNTIOGKNJ-SFHVURJKSA-N 467.566 3.501 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)N1CC(=O)Nc3ccccc31)CC2 36447685 WCTUTILUTKUSMZ-MHZLTWQESA-N 457.530 3.637 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)C1 40388667 QLTBTUKAECGXRT-RWSFTLGLSA-N 464.353 3.624 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 44802692 SLVVEZAKIDXWJS-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1 44803350 BWEXLICGUIELET-UHFFFAOYSA-N 465.575 3.892 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1N1CCCC1=O 44842286 BTVKGJSWPRRBQX-UHFFFAOYSA-N 455.001 3.687 0 40 JHAB CCCSc1ncc(Br)c(C(=O)NCC(=O)Nc2ccc(OCC)cc2)n1 46086163 VYPKJEVAADGTPH-UHFFFAOYSA-N 453.362 3.508 0 40 JHAB CCOc1cccc(-c2noc(Cn3c(=O)n(Cc4ccccc4)c(=O)c4sccc43)n2)c1 48985947 XSHFREZPQMOSIS-UHFFFAOYSA-N 460.515 3.770 0 40 JHAB O=C(O)COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1Cl 62640151 NLSHXBYRRZBMQZ-UHFFFAOYSA-N 488.949 3.577 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100397752 FCIJWTDTDAOLCX-GITNTEEJSA-N 458.514 3.868 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccccc1)C2=O 111880041 KNIZGGRAICQATO-MRXNPFEDSA-N 458.470 3.848 0 40 JHAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 222717701 QKTZQPFFVLUEBN-UHFFFAOYSA-N 454.523 3.615 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(C)cc2)cc1 223730307 VGSPHMHQLZUWGK-UHFFFAOYSA-N 486.565 3.923 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@H](C)C(=O)NC1CCCC1 223783248 ADQHMWIAKATVIZ-HXUWFJFHSA-N 475.589 3.847 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224131290 GOLVFNXUSJWEBU-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOCc1ccccc1 224561039 XAWBVBABAAHACQ-UHFFFAOYSA-N 450.560 3.758 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)NCCCN1CCc2ccccc21)S(C)(=O)=O 224605359 SFDFMPHGFICVJG-UHFFFAOYSA-N 464.031 3.764 0 40 JHAB C[C@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224830336 GAFVMFMOCHBNEI-CYBMUJFWSA-N 462.971 3.822 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1Cl 225097621 NNPIHCRCVCYTSF-LJQANCHMSA-N 468.959 3.709 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3CC)S(C)(=O)=O)cc1 225116860 QCWBHHDNVGZDFJ-SFHVURJKSA-N 477.608 3.665 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CC(C)(C)c3ccccc3)CC2)cc1 225499804 BLIMULFAWMIIHX-LJQANCHMSA-N 458.624 3.969 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225504878 DMFPNCPYIZBOPL-SFHVURJKSA-N 453.029 3.790 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)s1 225586590 FFKYBBNZSUGLNN-MRXNPFEDSA-N 458.565 3.680 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1 225901673 VTNZLDDTYJFIIF-UHFFFAOYSA-N 454.644 3.743 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCC1)CC2=O 253403392 PTFJDRDFXRWUCV-UCEHLCLOSA-N 453.627 3.713 0 40 JHAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)C(C)(C)n3cncn3)C2)n1 257232781 GMJJIPCAZCEQIO-QGZVFWFLSA-N 453.978 3.596 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260997919 RDVRNJSSDLNORQ-YADHBBJMSA-N 487.666 3.710 0 40 JHAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1C 408620962 KNWBFWFQEJRPOO-UHFFFAOYSA-N 485.650 3.596 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2OC)cc1 408629946 KYTMAODVJMDPDQ-UHFFFAOYSA-N 484.618 3.984 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)CC1=O 408658533 JPQOASHYSGSYBU-DEPWHIHDSA-N 476.529 3.579 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)cc1OC 409205256 PADZOYUBSUUKFN-UHFFFAOYSA-N 498.601 3.859 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1 409410298 MGNRGSNFGWOCMS-UHFFFAOYSA-N 484.574 3.510 0 40 JHAB c1ccc2c(CCNC3(c4nnnn4-c4ccc(N5CCOCC5)cc4)CCSCC3)c[nH]c2c1 575443730 KXUGUSARAQYCES-UHFFFAOYSA-N 489.649 3.535 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(F)cc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382287 NGIQUXFJMWSAGI-SSGKUCQKSA-N 475.486 3.992 0 40 JHAB biogenic,in-vitro CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCc3ccccn3)c2C1 643570461 AVNFBDZLAOGSDT-UHFFFAOYSA-N 466.626 3.581 0 40 JHAB COc1ccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1 643581695 RRSCSFVJMAKXAZ-DEOSSOPVSA-N 473.658 3.515 0 40 JHAB Cc1nc2cc(N3CCN(C)CC3)c(NC(=O)Cc3ccccc3)cc2c(=O)n1Cc1ccccc1 1360569 AELCCCWWNDHJKN-UHFFFAOYSA-N 481.600 3.686 0 40 JHAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)cc1 1376185 RNHDWIIJGXXDLJ-MHZLTWQESA-N 494.555 3.814 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)c(=O)oc2c1C 2155967 NCYIZHWVHQVPLE-LJQANCHMSA-N 457.910 3.817 0 40 JHAB biogenic CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 2239991 GZEHHMGDPISNDV-HSZRJFAPSA-N 457.548 3.881 0 40 JHAB CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 2379626 QKYXDPIEZUHQJQ-HXUWFJFHSA-N 455.532 3.561 0 40 JHAB O=C(NCCC1=CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 2464768 MVGWDILPQPICRP-UHFFFAOYSA-N 457.596 3.713 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(=O)NCCC1=CCCCC1 2640275 ZBFKDAKEQXYWNR-HXUWFJFHSA-N 496.629 3.986 0 40 JHAB COc1cc(S(=O)(=O)N2CCN(c3cc(C)cc(C)c3)CC2)c(OC)cc1Br 2693047 PFZKAENLSOIORY-UHFFFAOYSA-N 469.401 3.594 0 40 JHAB O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)NCc1ccco1 2716228 RRUYURWMIBZUQP-UHFFFAOYSA-N 469.335 3.936 0 40 JHAB O=S(=O)(NCc1ccco1)c1ccc(Oc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 3017717 ITCVNTSKLLKVDU-UHFFFAOYSA-N 488.543 3.622 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)NCc1ccco1 3300444 OVGWZAPZYRSGNP-UHFFFAOYSA-N 482.436 3.572 0 40 JHAB CCn1c(SCC(=O)c2cc(C)ccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6147923 XXJWWDHYXOPTEI-UHFFFAOYSA-N 473.620 3.669 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3nc4ccc(F)cc4s3)nnc2N2CCOCC2)cc1 8706815 XWCRWHVIDKVKKY-UHFFFAOYSA-N 484.582 3.892 0 40 JHAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(OC)c(OC)c3)c3ccccc32)c(OC)c1 8919078 RXMVTVDJUBIPPI-MHZLTWQESA-N 477.513 3.728 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O 8985787 QQXLRTBZOAVKOG-UHFFFAOYSA-N 485.949 3.653 0 40 JHAB O=C(CSc1ncccc1C(=O)Nc1cccc(N2CCCC2=O)c1)Nc1ccc2c(c1)OCO2 8988804 JEWKYIIKBWRRNM-UHFFFAOYSA-N 490.541 3.920 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3)C2)cc1 9380873 KJUGANDZSHNYOV-QHCPKHFHSA-N 469.588 3.988 0 40 JHAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1 9439293 BAHLQKXBLBHIKI-UHFFFAOYSA-N 495.988 3.721 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9578322 IJDXORRNCBTXSD-MUUNZHRXSA-N 485.540 3.848 0 40 JHAB Cc1nn(CC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)c1S(=O)(=O)N1CCCCC1 9691107 UWCRLGOBMABIIL-KRWDZBQOSA-N 454.596 3.705 0 40 JHAB CCOc1ccc(NC(=O)CN2CCC[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCCC1 9712492 MJEQWSRLFSHZOL-GOSISDBHSA-N 463.625 3.707 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1NS(=O)(=O)c1ccc(F)cc1 9739359 HZUYHKMNRWDJET-UHFFFAOYSA-N 454.476 3.575 0 40 JHAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccc(F)cc1 9831341 YMHALBRASRQOKZ-UHFFFAOYSA-N 469.520 3.675 0 40 JHAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(OC)ccc32)c1 9857122 ZAAMSIUOKMGPMH-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cccc(NC(=O)CSc3nncn3C)c2)c1 10037445 SSYZWIMLQGEDJK-FQEVSTJZSA-N 481.578 3.540 0 40 JHAB O=C(CNCCO)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 10435176 HBAZMWBNMRWJAA-SANMLTNESA-N 465.557 3.799 0 40 JHAB O=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)Nc1cccc(N2CCCC2=O)c1 10650648 OGWSJLKUCGTERU-UHFFFAOYSA-N 476.508 3.813 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)SCC3)cc1OC 12140676 DBGIFFVJIXIAMX-UHFFFAOYSA-N 473.551 3.768 0 40 JHAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1=O 12749586 OFZBGOSHOXBETC-DOTOQJQBSA-N 463.456 3.592 0 40 JHAB COc1ccc([C@H]2CCCCCN2CC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 12751046 XNOMHQOLECYNMB-AREMUKBSSA-N 451.611 3.761 0 40 JHAB C[C@@]1(CSc2ccccc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)NC(=O)NC1=O 12773300 QACGWQXNSXSSQV-VWLOTQADSA-N 490.589 3.614 0 40 JHAB CCCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1 12847287 NJXYIHFGOJYLSR-UHFFFAOYSA-N 461.565 3.768 0 40 JHAB O=C(CNc1ccc(Br)cc1Cl)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 12905152 WUWNUOUELCNDFH-OAHLLOKOSA-N 457.777 3.735 0 40 JHAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5cccs5)CC4)cc3)o2)cc1 12941989 DBSDCJINNGJRTK-UHFFFAOYSA-N 494.598 3.920 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 12980025 NQATXDHQMGLWOX-CQSZACIVSA-N 496.010 3.711 0 40 JHAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12980295 MGRIPHTUZGRWGA-UHFFFAOYSA-N 458.515 3.622 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1cc(Cl)ccc1Cl 12997168 HCIZURKGFGTJAK-ZDUSSCGKSA-N 450.322 3.595 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 13126344 JLBXMZIPLGHWAH-HGHGUNKESA-N 469.600 3.584 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13505579 BGLCOYHGOZCESO-HSZRJFAPSA-N 482.604 3.982 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C)cc2)cc1 13674147 YHDTUFUSIUKKBN-UHFFFAOYSA-N 473.639 3.581 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 13678427 NJXXHNMGZHBILZ-QFIPXVFZSA-N 485.949 3.893 0 40 JHAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714832 YJTFNHLYWKGRSG-KRWDZBQOSA-N 459.351 3.963 0 40 JHAB CCNC(=O)COc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OC 14110926 VBJGTHNVQYYHTG-BOPFTXTBSA-N 486.981 3.729 0 40 JHAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)cc(OC)c1OC 14164308 MKQMUBMQPQSAIS-OAQYLSRUSA-N 453.495 3.541 0 40 JHAB CC(C)c1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 15972787 SWEIKHXDQNZIRF-UHFFFAOYSA-N 450.608 3.945 0 40 JHAB COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 18066023 TVMHIMKEVYLVGY-ZRBLBEILSA-N 458.470 3.533 0 40 JHAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 19500577 VRCUYNJQIHJTOR-XMMPIXPASA-N 495.672 3.562 0 40 JHAB O=C(Nc1cccc(Br)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 19862416 YSVQLYLDACDMKO-HNNXBMFYSA-N 455.349 3.769 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)cc1C(=O)N1CCC(C)CC1 20107409 FRIRXUINHOWYIK-UHFFFAOYSA-N 482.606 3.540 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(Cl)cc2F)nc(N2CCN(c3ccccc3)CC2)n1 21360941 YETIUYXYVYPIMF-UHFFFAOYSA-N 455.921 3.922 0 40 JHAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)n(CC(C)C)c1C 21432522 BPYTVLRVBYTIPS-QGZVFWFLSA-N 452.646 3.962 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 21733391 PCEJUUROTXZHKK-SJLPKXTDSA-N 478.534 3.661 0 40 JHAB CCOC(=O)N1CCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CC1 22341776 QGTIVGHSWQOQJN-UHFFFAOYSA-N 473.624 3.531 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1 22527601 NAVWWTJNYKISEL-UHFFFAOYSA-N 485.587 3.723 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(I)c(C)n1 22569496 RGIXUQRNGQVGKV-UHFFFAOYSA-N 461.712 3.783 0 40 JHAB CCc1ccc(N(C(C)=O)c2nc(CN3CCN(CC(=O)N4CCCCCC4)CC3)cs2)cc1 22805400 HCLIGPCVWLITRD-UHFFFAOYSA-N 483.682 3.910 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)c1ccc(F)cc1 23074170 LKFHVEHGHXOLIQ-KRWDZBQOSA-N 455.555 3.621 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccc(CC(=O)NC)cc3)cc2OC)cc1 23113663 OKTUSLIHIGVFGF-UHFFFAOYSA-N 491.544 3.652 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1 24715761 VJUQTSHQAQPILR-JYNBPUIZSA-N 456.926 3.531 0 40 JHAB CCCS(=O)(=O)Nc1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)c1 24836585 YDFKCHVTRGMATN-HSZRJFAPSA-N 459.612 3.804 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c1 25140176 YKFLZEDACBPYEL-UHFFFAOYSA-N 494.635 3.694 0 40 JHAB C[C@@H](NC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccncc1 26188086 IXVPVZSDHNQFQK-CQSZACIVSA-N 469.895 3.781 0 40 JHAB CCN(C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N(CC)CC)cc12)c1nc2ccccc2s1 26906303 HLEJFQDDEABDRA-UHFFFAOYSA-N 484.603 3.835 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3ccnc3)nn1-c1ccc(F)cc1)C2 31812111 DONJULWLPOMDLG-UHFFFAOYSA-N 461.497 3.616 0 40 JHAB O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 32745208 ZUSMHUGGQBSQCP-UHFFFAOYSA-N 491.569 3.639 0 40 JHAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)NC4CCCCC4)nc23)c1 33262587 WUGNSWVSMRZFNZ-UHFFFAOYSA-N 463.563 3.653 0 40 JHAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 33741961 SGOXJTKSEZUXLB-KRWDZBQOSA-N 486.771 3.682 0 40 JHAB Cn1c([C@@H]2COc3ccccc3O2)nn(CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S 37208917 LHKNWDADNAWQQP-UWJYYQICSA-N 465.579 3.772 0 40 JHAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)c12 40069397 BZLKNJUQNKGJCF-UHFFFAOYSA-N 464.547 3.815 0 40 JHAB O=C(Nc1ccc(OC(=O)c2ccc(F)c(S(=O)(=O)N3CCC3)c2)cc1)c1ccccc1 40090193 QZHYHSQBDWCUEX-UHFFFAOYSA-N 454.479 3.692 0 40 JHAB COc1cccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089762 ONZVTTXAMJSEHG-UHFFFAOYSA-N 467.913 3.965 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1OC 44901155 XSCUIFCZJAFSTI-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nc3[nH]ncc3c2=O)cc1 51316470 MNBUEIMSHZCCEF-UHFFFAOYSA-N 465.535 3.555 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426767 UZJICEXUJBYHTF-QGZVFWFLSA-N 465.550 3.550 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n2c(=O)n(Cc3ccc(Br)cc3)nc12 64946426 IXVWFJAKRHPHPQ-UHFFFAOYSA-N 497.374 3.740 0 40 JHAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1ccc(Br)cc1 67261112 HTHJOHMUWZVBKR-UHFFFAOYSA-N 469.314 3.771 0 40 JHAB O=C(NCC(F)(F)F)c1cc(Br)c(C(=O)NCC(F)(F)F)cc1Br 68682609 XNNYKUCQUHBWKK-UHFFFAOYSA-N 486.004 3.796 0 40 JHAB COCc1c(C(=O)N2CCCN(C(=O)CCc3ccc(OC)cc3)CC2)oc2ccccc12 71853439 FSKUENNMHLHYOJ-UHFFFAOYSA-N 450.535 3.895 0 40 JHAB CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1ccn(COc3ccc(Cl)cc3Br)n1)C2 102008665 AQXOXHLBJJWZPC-HUUCEWRRSA-N 453.768 3.691 0 40 JHAB CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)s1 222959422 CEKZDZKGFXHWBS-UHFFFAOYSA-N 454.986 3.991 0 40 JHAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1Cl 223855969 QGRDXKMFODNAIX-UHFFFAOYSA-N 459.336 3.907 0 40 JHAB COCc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 224359135 YPIIDZWPVGZDHR-UHFFFAOYSA-N 454.951 3.806 0 40 JHAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)c1ccc(OC)c(C)c1 224601193 SASVGCIOLXPFBZ-JOCHJYFZSA-N 462.587 3.952 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224788665 BXTOCJGWRLPACN-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCCCC2)cc1OC 225108548 ZULIPCXWWCTVNN-JZJYNLBNSA-N 457.596 3.528 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225504157 MYIGWDRYCXKNPB-SIKLNZKXSA-N 491.629 3.622 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532757 VFIFIMQDPFVOON-HXUWFJFHSA-N 495.576 3.795 0 40 JHAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1C(F)(F)F)C2 257247728 JAEZAOKHAUSSOL-AGILITTLSA-N 474.527 3.527 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)c4ccccc4OCC(=O)O)CC[C@H]3O[C@@H]21 257275987 NRWPDINYQPCWEQ-CDNOPDGFSA-N 481.545 3.938 0 40 JHAB Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCN(C)CC3)C2)n1 257316021 VDUCKSNKFLASGG-SANMLTNESA-N 467.633 3.825 0 40 JHAB CC1(C(=O)N2CCOC[C@@H](Cc3ccc4[nH]ncc4c3)C2)CCN(CCc2ccccc2)CC1 257329380 XJTHFJBVEBYRKB-DEOSSOPVSA-N 460.622 3.925 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)c1 408638122 BGZKGPSKPYCTPL-XMRFLYQSSA-N 472.541 3.964 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408646658 VWYJUZZNGMUIHE-JTRNISLESA-N 484.552 3.882 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(C)ccc3C)C2)cc1 408654551 KEFCTETYHOARNO-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 408659758 MWLSGPNAOADLSW-UHFFFAOYSA-N 492.528 3.978 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccccc2)cc1 408920835 OYOSKCRXJMZKME-UHFFFAOYSA-N 460.577 3.533 0 40 JHAB Cc1cccc(OCc2nn(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(=S)o2)c1 409165616 AFDGLGDWJQTEJT-UHFFFAOYSA-N 458.565 3.771 0 40 JHAB Cc1oncc1C(=O)N1CCC2(CCCCOCCN(C)C(=O)c3ccccc3OC2)CC1 643579734 IVJWBTNVGACUOW-UHFFFAOYSA-N 455.555 3.557 0 40 JHAB CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1cc(OC)cc(OC)c1 1328498 VSYAFNKJKVAYNI-UHFFFAOYSA-N 473.574 3.996 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2C)cc1 2617980 DWICAEKWPOLBHD-MRXNPFEDSA-N 465.531 3.890 0 40 JHAB Cc1ccc2c(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1 2662510 GZCSHNUZNQNQCF-IBGZPJMESA-N 461.923 3.651 0 40 JHAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1 3215368 ORHXXVGFGWTDIP-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB COc1ccc(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(OC)c1 3606761 VZIDPUYWHIZERC-XYOKQWHBSA-N 460.552 3.539 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6193253 FGBIHNBUDKCYBP-UHFFFAOYSA-N 486.663 3.927 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc12 6321996 GYHKMKCWOIGEAU-OAQYLSRUSA-N 450.587 3.645 0 40 JHAB CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)[C@@H](C)C(=O)NC1CCCC1 6631378 NFPDEIAFUIGDBU-KRWDZBQOSA-N 496.999 3.873 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccncc3)c(=O)cc1[C@@H](NC(C)=O)CC2 8740203 XPODRVNBZIDZRY-NRFANRHFSA-N 475.545 3.870 0 40 JHAB biogenic C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O 8776160 JYWSWMKFNSYEAM-IBGZPJMESA-N 455.319 3.866 0 40 JHAB COCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2sc(C)c(C)c2c1=O 9220688 TUAGQMXYSTWRPA-UHFFFAOYSA-N 483.623 3.833 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cc1C 9256593 GDPJQKCPQUUXSF-UHFFFAOYSA-N 477.586 3.926 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnc3n2CCCCC3)cc1 9283491 XAFURSVHWMRMLS-UHFFFAOYSA-N 479.606 3.716 0 40 JHAB CCCc1n[nH]c2c1[C@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C(=O)OC)=C(N)O2 9307293 CTYCEBGMPCTAQV-VWLOTQADSA-N 478.936 3.584 0 40 JHAB COc1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1S(=O)(=O)NCCc1ccccn1 9379247 KYOLTMOIKRTCKI-FQEVSTJZSA-N 483.615 3.578 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccco3)C2)cc1 9380828 GMXNRVILUQJJQM-HXUWFJFHSA-N 459.549 3.581 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCC1(N2CCCCC2)CCCCC1 9479869 MRNXMOJPXXGESH-UHFFFAOYSA-N 467.566 3.994 0 40 JHAB Cc1ccc(Cl)cc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CCc2ccccc2)c(=O)n1C 9519258 ITVNOAKPZHMXJH-MRXNPFEDSA-N 463.969 3.889 0 40 JHAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc3c(s2)CC[C@H](C)C3)c(=O)[nH]c1=O 9592511 ZRXHBEFZTFXFBW-AWEZNQCLSA-N 456.568 3.545 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1NS(=O)(=O)c1ccc(F)cc1 9631582 SFPAMFRSWTXZRJ-GOSISDBHSA-N 497.548 3.622 0 40 JHAB Cc1cc2nnc(SCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)n2c2ccccc12 9634982 VNCRDTLZCCYSNS-SFHVURJKSA-N 472.636 3.631 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1 9743887 QIPADLGMSYDUSS-UHFFFAOYSA-N 463.585 3.900 0 40 JHAB Cc1ccc(CCNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 9831368 YDPRRYOSESJVSI-UHFFFAOYSA-N 479.584 3.887 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)C2CCCCC2)cc1OC 9892626 ZHLWWXYELIXAKE-UHFFFAOYSA-N 460.596 3.652 0 40 JHAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 10112274 ALWZLTTVBFWBAL-UHFFFAOYSA-N 460.552 3.545 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1NS(C)(=O)=O 10332631 DNGRJBNYKIOYEC-UHFFFAOYSA-N 451.548 3.591 0 40 JHAB COc1ccccc1NC(=O)Cn1nc(Nc2ccc(C)cc2)c(S(=O)(=O)c2ccccc2)c1N 12415475 RVBYGJYWLDMURH-UHFFFAOYSA-N 491.573 3.997 0 40 JHAB CSc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 12526064 QXRDTSAPPKZZMP-UHFFFAOYSA-N 482.587 3.651 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)Nc2ccc3[nH]ncc3c2)c1OC 12535457 AEHNNJLVIAICJO-UHFFFAOYSA-N 470.482 3.772 0 40 JHAB C[C@H](Nc1ccc(NC(=O)CN2CCOCC2)cc1)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 12557343 YHPQFRKTSWBXFG-CVEARBPZSA-N 481.622 3.553 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2c(C)cccc2C)cc1 12631431 IRBYKVNWUWFWHS-UHFFFAOYSA-N 451.548 3.781 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O)c1ccccc1 12751440 LPXGOQKXZHSPRU-XGCWNURASA-N 488.519 3.722 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1F 12758873 LKMJMBNNKXAQLA-UHFFFAOYSA-N 455.349 3.693 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)CC2 12765908 VKBNAHSNVRQAIC-MHZLTWQESA-N 473.573 3.992 0 40 JHAB COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1S(=O)(=O)N(C)C 12783873 YTSVLRMYRUTMCN-UHFFFAOYSA-N 471.560 3.745 0 40 JHAB COc1cccc(C(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1OC 12794346 XVGJPMPATZZNJE-UHFFFAOYSA-N 485.890 3.773 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)Nc1ccc(OC(F)(F)F)cc1 12813287 XWGSXAOFFCFMRI-CYBMUJFWSA-N 467.469 3.797 0 40 JHAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccc(C)c(Cl)c3)n2C)n1 12843466 OECXJCLGGBONEH-LBPRGKRZSA-N 465.004 3.842 0 40 JHAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 12868062 XXCIGUNSCXFKEF-JOCHJYFZSA-N 472.607 3.762 0 40 JHAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12905346 NFMQQVJLGMYNHV-UHFFFAOYSA-N 499.677 3.761 0 40 JHAB Cc1cc(C)cc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)c1 13083150 JDXJAYJVFOYDNL-UHFFFAOYSA-N 460.513 3.751 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13112367 UGKQCMKZYYVXCH-UHFFFAOYSA-N 494.598 3.515 0 40 JHAB Cc1cc(C)c2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 15971758 PJTALRNXCZCXBX-ZRIOWSNCSA-N 490.563 3.952 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 16516684 ZOQLKPLWRVGRPN-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccccc4)no3)c2=O)cc1OC 16840295 XESGTZMZLIERLX-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccccc4C)nc32)cc1 16847719 QOTRWMBMOYJHNJ-UHFFFAOYSA-N 469.505 3.650 0 40 JHAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 17135928 DTWVGDZVJFCAGS-RQLGBQGVSA-N 473.554 3.985 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1 17814104 LWYNFTPZIUIXLQ-UHFFFAOYSA-N 485.631 3.540 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1c[nH]c2ccccc12 17991319 AXBGIJQMTURDSM-UHFFFAOYSA-N 467.551 3.821 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2cccc(Br)c2)CC1 20018711 GLGVAXGGXJABFK-AWEZNQCLSA-N 499.402 3.875 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 20021904 YLNCVUFWHZJTJW-LJQANCHMSA-N 468.575 3.738 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 20492102 NOPNWOKIUNUNFK-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1C 22268654 HYBXBYAOQGGCAF-XMMPIXPASA-N 495.601 3.880 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)cc1 22869139 VZQZTODJDNIYID-UHFFFAOYSA-N 479.558 3.871 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 22924958 JLXKBSWKEPPCTM-DEOSSOPVSA-N 493.656 3.708 0 40 JHAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(Cc2ccsc2)CC1 23935686 HVOQLICCTGKVPO-UHFFFAOYSA-N 486.641 3.978 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCN([C@H](C)C(=O)Nc4ccc(F)cc4Cl)CC3)cccc2c1 24669313 ZECITPXPVDEKKJ-MRXNPFEDSA-N 490.988 3.669 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2ccc(C3SCCCS3)cc2)c1 25126616 NSCKIFXCUGUEFO-UHFFFAOYSA-N 450.651 3.880 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1OC 30853104 FLHSMAFVMUGDAZ-UHFFFAOYSA-N 459.549 3.630 0 40 JHAB CC(=O)c1ccc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 32624216 QDDYMTCFFLLEIR-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB COc1ccc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I 33448353 OWLPGEXYMOQHJT-DHDCSXOGSA-N 452.223 3.532 0 40 JHAB O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccc(F)c(Cl)c1 35430787 IQGGJAIXUUIKBM-UHFFFAOYSA-N 493.764 3.591 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccccc2Br)cc1C 39986185 XOSDKXBYZJOOLY-UHFFFAOYSA-N 455.374 3.806 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 44874505 JGIIHENKIQJNAA-SFHVURJKSA-N 494.057 3.805 0 40 JHAB COCc1nc2sc(C(=O)NC[C@@H](c3cccc(Cl)c3)N3CCCC3)c(C)c2c(=O)[nH]1 58305307 GSZBUIPRCMUPSE-INIZCTEOSA-N 460.987 3.660 0 40 JHAB O=C(c1cnn2c(-c3ccc4c(c3)OCO4)ccnc12)N1CCN(c2cccc(Cl)c2)CC1 65026746 CQQOIDHQHBJZGG-UHFFFAOYSA-N 461.909 3.741 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 67218067 VVPHNDQPQRLVTJ-UHFFFAOYSA-N 483.933 3.683 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)NCc1ccc(Cl)cc1 67219537 MDAGAKHVRFKASK-UHFFFAOYSA-N 483.933 3.828 0 40 JHAB COc1cc(N2C(=O)C[C@@H](N3CCc4c([nH]c5ccc(Cl)cc45)C3)C2=O)cc(OC)c1OC 100796746 LQQPMYAPWLUWDA-LJQANCHMSA-N 469.925 3.537 0 40 JHAB biogenic Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)ccc2C)c(C)c1 102806619 RRMAVSXGWYZABU-OYRHEFFESA-N 495.601 3.692 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccccc1 214291923 NHJMODSMZFRZHT-PXLXIMEGSA-N 482.558 3.559 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1Cl 216186151 MISKRKDFFYHYRB-GFCCVEGCSA-N 489.377 3.972 0 40 JHAB COc1ccc(NC(=O)COc2c(Br)cc(C(=O)O)cc2Br)c(OC)c1 217738008 KCBWVKFEUBRHMG-UHFFFAOYSA-N 489.116 3.945 0 40 JHAB COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 222615838 KMMIPWKZWVVFET-UHFFFAOYSA-N 460.596 3.891 0 40 JHAB COC(=O)c1cn(C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c2ccccc12 222617845 ZTERUTKLGQNRTG-FQEVSTJZSA-N 468.575 3.743 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223160823 OMEPSBWIKQRKME-DNQXCXABSA-N 492.601 3.653 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223206274 WTWWEDJRCOISEG-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223273617 HRIUGOMAZCHGEC-HXUWFJFHSA-N 490.387 3.923 0 40 JHAB CSc1ccc(S(=O)(=O)NCCCN2CCc3ccccc3C2)cc1NC(=O)C(C)C 223320471 UOEGYLJNTGNXJO-UHFFFAOYSA-N 461.653 3.730 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1C(C)C 223356669 MCYCFTVXRDQNFK-LJQANCHMSA-N 474.623 3.780 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 223661731 FYNKYMGAZAFKFU-HSZRJFAPSA-N 472.582 3.813 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223675504 QHPMNDYRQQHKAT-FCHUYYIVSA-N 465.531 3.664 0 40 JHAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)OC)cc1 223698907 PJRDYIMHPBAODL-GOTSBHOMSA-N 450.564 3.807 0 40 JHAB COc1ccccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223801632 JOBQBCKQXGRGOL-UHFFFAOYSA-N 468.575 3.532 0 40 JHAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 224165591 LRXKOXIOXVNLQN-UHFFFAOYSA-N 474.623 3.877 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccc(Cl)cc1)CN2S(=O)(=O)c1ccccc1 224495068 XTNMYMOQZCNMSI-HSZRJFAPSA-N 486.977 3.800 0 40 JHAB COc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C 224675506 NPYPWQVHLYMLKR-INIZCTEOSA-N 463.372 3.778 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccccc1Br 224726892 SXQJGCHVMQCFSD-UHFFFAOYSA-N 489.819 3.844 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224804778 MIOMJTGGQVZENG-OAQYLSRUSA-N 476.042 3.653 0 40 JHAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccccc3CN3CCOCC3)n2)cc1 257265612 LZKZKVAOBBARJO-VWLOTQADSA-N 458.562 3.962 0 40 JHAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCOCC1 257315983 VDPYAOLJOIRHKJ-UHFFFAOYSA-N 456.970 3.890 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 260892659 CGILIBCVVVNIQE-OAHLLOKOSA-N 477.608 3.836 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261028033 WTTPYFWECIAPQT-CVDCTZTESA-N 491.629 3.622 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 408532410 OFZSMPUHXNDBMP-UHFFFAOYSA-N 480.970 3.709 0 40 JHAB COc1ccc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 408563331 LKLLZTGCSBHEFU-UHFFFAOYSA-N 464.518 3.702 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 408630093 NNQLQVOVKMZHOB-SFHVURJKSA-N 473.595 3.505 0 40 JHAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cccc(NC(C)=O)c1 408639426 WTLUFMXUEWYUJI-UHFFFAOYSA-N 455.540 3.671 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1 408928106 ZMELPHUQWJHJQR-VLOXRPPESA-N 480.611 3.614 0 40 JHAB CCOc1ccc2ccccc2c1-c1c2c(nc3c1c(=O)n(C)c(=O)n3C)-c1ccccc1[C@@H]2O 408988973 SVNDZEKBYAQWCB-VWLOTQADSA-N 465.509 3.913 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1OCC(=O)O 409199871 FBRDJHYNKWDPSC-WQRHYEAKSA-N 470.503 3.532 0 40 JHAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409349344 PZIIARHIXUUTGU-UHFFFAOYSA-N 499.568 3.663 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1ccc(C)c(C)c1 409391850 OWNHAIBOTCHBFE-UHFFFAOYSA-N 462.612 3.747 0 40 JHAB CNCc1ccc(OCCOc2cc(OCCN(C(=O)C(C)C)C(C)C)ccc2C(=O)O)cc1 585266232 YRCZOXBWDGRJNV-UHFFFAOYSA-N 472.582 3.834 0 40 JHAB COc1cc(CN2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OCCn1cccn1 585270036 AUIJVLIVZMSOSJ-AREMUKBSSA-N 469.557 3.906 0 40 JHAB Cc1cccc(OC[C@@]2(O)CN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC[C@@H]2O)c1 585281230 HPTAIVCZHWDNQI-NSOVKSMOSA-N 470.654 3.869 0 40 JHAB COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3cc(Br)ccc3OC)c2c1 1072229 FVZBYUYGYZWQCY-UHFFFAOYSA-N 453.358 3.777 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 1381850 HYXMQZROEVQSCC-AREMUKBSSA-N 495.587 3.684 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 2091959 PHFCNDYNTFKCFW-VLIAUNLRSA-N 465.289 3.809 0 40 JHAB biogenic C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2133994 DXICFGQSCWLYEU-WNSKOXEYSA-N 474.513 3.733 0 40 JHAB biogenic COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 2219717 HGZKZFKFXWNILG-KRWDZBQOSA-N 461.301 3.972 0 40 JHAB CC(=O)N[C@@H](NC(=S)Nc1ccccc1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl 2696728 KMBSFLQLWYIHBH-KRWDZBQOSA-N 485.780 3.606 0 40 JHAB O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3230656 CFZDMECQFXYWIG-UHFFFAOYSA-N 484.283 3.680 0 40 JHAB CCOc1ccc(-n2c(S[C@H](C)C(=O)NC(=O)NC)nnc2-c2ccccc2Cl)cc1 3285030 PJHUCZLKQDBJMR-CYBMUJFWSA-N 459.959 3.923 0 40 JHAB COCCN(CCOC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 3302718 SWQZAWYIZWYNPO-UHFFFAOYSA-N 487.647 3.540 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2C)cc1 3326171 CKLXYYQENIMWAC-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 3561904 UNIDOSISOPUZGY-UHFFFAOYSA-N 462.984 3.560 0 40 JHAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4ccccc4)ccc(=O)n2C3)cc1 5441333 UMDSUFJKIRJNMT-PKOBYXMFSA-N 458.518 3.760 0 40 JHAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCc2ccccc21)OCO3 6446896 KEOYFCXOUILUQS-VWLOTQADSA-N 496.502 3.583 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)cc(OC)c1 8589220 DWBQCZHZDJGOII-UHFFFAOYSA-N 485.496 3.614 0 40 JHAB aggregator CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccccc1 8749368 QEWZZNUDRLNMNW-QAHUDSGCSA-N 497.620 3.891 0 40 JHAB COc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CCCC1 8855672 UHAWTLSUAFVPPX-FQEVSTJZSA-N 486.590 3.665 0 40 JHAB COc1ccc(Cc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1OC 9288666 KKIBJRIWHCAVBH-CQSZACIVSA-N 472.954 3.791 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 9338734 ZYJQPLIPEHOGCB-UHFFFAOYSA-N 450.568 3.789 0 40 JHAB CCOC(=O)C1=C(C)N(C)[C@@]2(SC(C(=O)OC)=NN2c2ccc(Br)cc2)S1 9430969 DRFYOXLVSYJSSI-KRWDZBQOSA-N 472.386 3.573 0 40 JHAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(Cl)cc2F)c1C 9465281 OHMIGZLNADJYJH-QGZVFWFLSA-N 454.951 3.904 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N[C@@H](c1ccccc1)c1cccs1 9535825 QJGGEGIVTWZKRB-NZQKXSOJSA-N 451.573 3.799 0 40 JHAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9871329 GXFLGRIKPXGGEW-FQEVSTJZSA-N 469.390 3.895 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)cc1 9934157 NIUCRPUFCKKEAH-OAQYLSRUSA-N 461.474 3.823 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)[nH]c(=O)c2c1C 9963040 RTVHPKZBYWVSQJ-LLVKDONJSA-N 486.040 3.919 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CCc3nc(-c4ccc(F)cc4)no3)c2C)no1 10615290 BVMRUOCQQPMZKS-UHFFFAOYSA-N 452.442 3.938 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3c(c2=O)SCC3)c1 12140648 NYDRFDXXFKOXKF-UHFFFAOYSA-N 467.572 3.823 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21 12140765 QPUMZLLYITZLIN-UHFFFAOYSA-N 459.433 3.685 0 40 JHAB O=C(c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)N1CCO[C@@H](c2ccccc2)C1 12408428 LEKZAAYDEQSIPX-HSZRJFAPSA-N 454.523 3.518 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478121 TUHYMKPXMABOSD-NRFANRHFSA-N 480.500 3.663 0 40 JHAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NCCC(C)C)c1C 12479370 QJLXALNSELUMIL-GOSISDBHSA-N 473.643 3.665 0 40 JHAB COCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12525858 WGKCBLMGJLAEDX-UHFFFAOYSA-N 457.474 3.691 0 40 JHAB C[C@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)C(=O)c1ccc(F)cc1 12532631 YCRLCJLIZJWPND-HNNXBMFYSA-N 485.489 3.826 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12684438 ZHBRDBDVQPTWPB-UHFFFAOYSA-N 462.015 3.650 0 40 JHAB COc1cc2ncn(CCCC(=O)OCc3cc(=O)oc4cc5c(cc34)CCC5)c(=O)c2cc1OC 12707016 PRQCGFXBCXYFOI-UHFFFAOYSA-N 490.512 3.532 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 12779752 NJNXADQTFKCHOV-UHFFFAOYSA-N 486.634 3.832 0 40 JHAB COc1ccccc1C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12780436 NOTRKFHEUBVDSD-UHFFFAOYSA-N 454.504 3.910 0 40 JHAB O=C([C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)o2)c2ccccc2O1)N1CCOCC1 12907324 GIYRTGPMHUKDPO-JOCHJYFZSA-N 452.894 3.867 0 40 JHAB COc1ccc(Br)cc1/C=C/C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1 12918767 KGKGCJLZMXCQHQ-CLNPQZTCSA-N 460.324 3.614 0 40 JHAB CCCc1ccc([C@H](NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2cccs2)cc1 12973132 LEEIAHDNGQBVNU-NRFANRHFSA-N 454.596 3.666 0 40 JHAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031334 QRRISKIMTURJOQ-AREMUKBSSA-N 489.576 3.965 0 40 JHAB O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCC2 13057817 QFLHJYXZVDYALY-SFHVURJKSA-N 453.626 3.522 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 13073460 JEBGLFBSEUFMRF-UHFFFAOYSA-N 473.614 3.891 0 40 JHAB CC1CCN(C(=O)CSc2nnc3n(CC(=O)N4[C@H](C)CCC[C@H]4C)c4ccccc4n23)CC1 13085748 FCWNWDSOZLXLPG-RTBURBONSA-N 482.654 3.824 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 13096804 UPKQLFUCLAFRIN-QGZVFWFLSA-N 480.030 3.635 0 40 JHAB COc1ccc([C@@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1 13102132 DQPQCGLDRLXNNV-DEOSSOPVSA-N 486.615 3.548 0 40 JHAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccc2c(c1)CCCC2 13114716 XTKCMCTYQAKZAR-UHFFFAOYSA-N 499.614 3.611 0 40 JHAB COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccc(F)cc1 13395831 QQXRUXUGJQGXJZ-DSNGMDLFSA-N 476.504 3.885 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc(OC)c1O 13567412 CDXKOUAOOBLNTQ-CQSZACIVSA-N 473.938 3.913 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccccc1 13632384 VRYDRNQTFYUIGO-UHFFFAOYSA-N 473.639 3.663 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1 13678290 LCMRMLCHJROBAL-UHFFFAOYSA-N 499.614 3.833 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715852 ZDPHCKIWUSMBHO-NRFANRHFSA-N 461.559 3.635 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(F)cc1 14397834 URTQHNZJIFXENK-UHFFFAOYSA-N 483.565 3.941 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCOc3ccc(Cl)cc3C)CC2)cc1 15323922 WKTPKRHSZSBVJN-UHFFFAOYSA-N 450.988 3.649 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 16308470 CDBBAOTYDMDDIE-OXQOHEQNSA-N 488.997 3.651 0 40 JHAB CNc1snc(C)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 16552476 IURGXBSLTHKVTA-UHFFFAOYSA-N 452.536 3.527 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(CC)nn3c2O)CC1 16690216 VXTMLUATTYCJFS-INIZCTEOSA-N 494.415 3.685 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 17702357 JVVZXPXUDKKEAJ-NRFANRHFSA-N 469.563 3.656 0 40 JHAB COc1cc(C(=O)N(CCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc(OC)c1OC 22998618 WBRYHNMEFCMXAF-UHFFFAOYSA-N 485.606 3.918 0 40 JHAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4c(F)cccc4Cl)c(=O)n3c2c1 23126060 HLBFDMCEOMPJCF-AWEZNQCLSA-N 485.947 3.761 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)C2)cc1 23730907 ZPZZCMCFKBOAAA-NRFANRHFSA-N 496.633 3.557 0 40 JHAB CCN1C[C@@H](CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)Oc2ccccc21 24276106 WJYZQXHGMZYUSM-LJQANCHMSA-N 471.604 3.908 0 40 JHAB CC(C)OC(=O)C[C@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1Cl 30500124 LZRUXMZRCROKLY-FQEVSTJZSA-N 464.971 3.828 0 40 JHAB COc1cc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cc(OC)c1 32736613 WTJBBKPSRFIJNI-UHFFFAOYSA-N 460.284 3.652 0 40 JHAB O=C(c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1)N1CCN(c2ncccn2)CC1 33435899 LDJNVVVYWBHUEQ-UHFFFAOYSA-N 467.558 3.901 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 33693423 MCDVYXGYUDVEKO-SNVBAGLBSA-N 451.264 3.773 0 40 JHAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCCc1ccccc1 35399771 KLWQBNDIKOMHNJ-UHFFFAOYSA-N 454.505 3.898 0 40 JHAB O=C(O)c1ccc2c([C@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)cn(Cc3ccccc3)c2c1 36358139 OVNDSAIDZJYQFT-HHHXNRCGSA-N 498.583 3.769 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)n1 40286762 KFJHJPXXNCATDT-VXKWHMMOSA-N 493.541 3.527 0 40 JHAB COc1cc(NC(=O)Cn2c(C)nc3c(sc4nc(C)cc(C)c43)c2=O)cc(OC)c1OC 49004076 ZRMLYXCCELPYOM-UHFFFAOYSA-N 468.535 3.596 0 40 JHAB Cc1cccc(Cl)c1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57504082 YCHBBCROANAWMV-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@@H](C)C1 71164216 IWOZJKFWQOZVEP-INIZCTEOSA-N 468.529 3.642 0 40 JHAB Cc1nccn1-c1cc(CNC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)ccn1 71813614 JLUNSOJKQHBXFW-QFIPXVFZSA-N 453.546 3.898 0 40 JHAB CC(C)n1cnc2c1[C@@H](C(=O)N1CCN(c3ccccc3)CC1)N(C(=O)c1ccccc1)CC2 96147285 JULNEHWZCHOXNI-VWLOTQADSA-N 457.578 3.552 0 40 JHAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 102212834 FKHLNWXPJLQYJQ-JTDSTZFVSA-N 471.019 3.612 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 138787670 WLUHVKDHURLKCF-KRWDZBQOSA-N 472.925 3.688 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 222761966 GVZPCCHRHNZZJC-UHFFFAOYSA-N 484.574 3.817 0 40 JHAB CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 222956850 KZYSJTSKIUTGPS-GOSISDBHSA-N 462.974 3.688 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223158531 HNOSCQMDNWRLCX-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1cc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1NS(=O)(=O)c1ccccc1 223853033 OAXOMNXGRQDFDK-QGZVFWFLSA-N 472.588 3.690 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 223870674 RMXTULIWIPJSPX-UHFFFAOYSA-N 465.786 3.916 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224063458 HHDAKJTVWQKMFZ-INIZCTEOSA-N 498.020 3.577 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)s1 224064814 KPIQRBURZKHITO-UHFFFAOYSA-N 466.585 3.932 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224477269 DATMBXPKEWGDBF-IBGZPJMESA-N 456.583 3.835 0 40 JHAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 224496680 MUVNJLCQXYLINX-VWLOTQADSA-N 480.586 3.709 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 224512286 CQRZHRRFHONQLJ-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1NC(C)=O 225177672 JXCVKWXALLZGPE-UHFFFAOYSA-N 497.664 3.732 0 40 JHAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 225773350 XNSCTWFVHRWLAG-HNNXBMFYSA-N 453.402 3.963 0 40 JHAB CN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1cc(Cl)ccc1Cl 226035770 DMODYTLKKULCOM-UHFFFAOYSA-N 478.195 3.966 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226049008 AUPBQVCBVGRILR-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccc(F)cc2F)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257217844 DAWARWBPTOTGMA-AZOUXBGGSA-N 489.563 3.561 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)C[C@H]3C[C@H]21 257227292 FONMNTUILNHCCA-PKTFSCKBSA-N 466.534 3.668 0 40 JHAB Cc1ccc(C(=O)N2CC[C@@]3(C2)CN(c2ccccc2)C(=O)CO3)cc1NCc1cccnc1 257265536 LZAYXNVQULVWQK-HHHXNRCGSA-N 456.546 3.650 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)cc3)C1)CC(C)(C)O2 260905881 TUVWLEHHCVIUGK-AVRDEDQJSA-N 472.607 3.823 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(NC(C)=O)c2)CC1 408584722 UDWJKYRPJFWZGP-UHFFFAOYSA-N 479.986 3.737 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 408607197 IWIFTJPZZDMEIT-UHFFFAOYSA-N 465.575 3.826 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408638448 CIFJASBFFVHZRQ-CDHQVMDDSA-N 494.931 3.763 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408642351 OEIDNCPCNJOWAZ-KKJKGPOCSA-N 470.525 3.513 0 40 JHAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O 408654338 GHHLISRSPZAFIY-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408657635 IRRRXYLPFDTOMH-SJQPQTGYSA-N 484.552 3.882 0 40 JHAB COc1ccc(S(=O)(=O)NCCSC2CCCCC2)cc1C(=O)N1CCC(C)CC1 408703649 VTFKAXHMWOEHHA-UHFFFAOYSA-N 454.658 3.912 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408853966 UOJQGRMKWVXUPQ-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cccc2ccccc12 408919146 UBAROXLMTKGWOZ-FOOJEKODSA-N 454.551 3.952 0 40 JHAB O=C1N/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccccc1Cl 408961460 CJNVWNBVKDRVPM-ZSOIEALJSA-N 454.651 3.743 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1OC 409065279 FNXJLNJYLYPRPS-QNFOJNSQSA-O 478.956 3.682 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1 409084610 YFPXJACHWRAMPU-ZMIGGIFCSA-N 497.576 3.588 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(Br)c2)C1=O 409234028 XWWJDMSSDINSSL-OQLLNIDSSA-N 494.729 3.651 0 40 JHAB COc1cc([C@H](CC(=O)NC2CCN(Cc3ccccc3)CC2)c2oc(C)cc(=O)c2O)ccc1O 524730722 ULJHXJLQUJTONO-QFIPXVFZSA-N 492.572 3.671 0 40 JHAB biogenic COc1cc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1cnnc1 585271177 KXKJFPPSQCVEOI-RUZDIDTESA-N 487.000 3.733 0 40 JHAB COc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCn1ccnc1C 585272599 UGFDKEHJVRTSBB-AREMUKBSSA-N 451.567 3.685 0 40 JHAB COc1ccccc1C(=O)N1CCCN(C2CCOCC2)CCCN(C(C)=O)c2ccccc2C1 643581394 PKLGOOFXNDNNDO-UHFFFAOYSA-N 479.621 3.965 0 40 JHAB COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccc(O)cc23)c2oc(C)cc(=O)c2O)cc1 1547139075 JHZJDKPOMZCURT-OAQYLSRUSA-N 462.502 3.730 0 40 JHAB biogenic CCOC(=O)c1c(NC(=S)NC(=O)c2nn(C)cc2Br)sc2c1CC[C@H](C)C2 694733 GOWAZSGIKVJAGK-VIFPVBQESA-N 485.429 3.672 0 40 JHAB COc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccc(I)cc2)cc1 799730 KKYBBLLVBVXHDH-KRWDZBQOSA-N 490.219 3.909 0 40 JHAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2N)cc(OC)c1OC 2352034 NTPACYYWPKRMSJ-UHFFFAOYSA-N 484.365 3.722 0 40 JHAB Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCCC4)cc1 2374576 BCLCAEHTHUQZIM-UHFFFAOYSA-N 455.532 3.563 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(F)cc3c2=O)cc1 2693249 LMRDSHIKPMFBFR-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB O=C(COC(=O)c1ccc(I)cc1)Nc1ccccc1Br 3281832 VZNHCBGEHRSKIT-UHFFFAOYSA-N 460.065 3.849 0 40 JHAB CCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 3393434 MLPGNPMPCVKTTG-GOSISDBHSA-N 486.977 3.748 0 40 JHAB O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3398050 VJOLDPDJEOPQEJ-FPYGCLRLSA-N 452.404 3.876 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3417344 BEBBGQBZFWWLHL-UHFFFAOYSA-N 463.559 3.527 0 40 JHAB COC(=O)c1ccccc1NC(=S)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6177863 RYJVCUZSXUKTPT-UHFFFAOYSA-N 453.564 3.513 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCCN(C)C)cc2c1 6197791 FYRZVXPOTWHKGD-UHFFFAOYSA-N 466.651 3.928 0 40 JHAB COc1ccc(CCN2CN(S(=O)(=O)c3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 8684723 ZMDDNNNFGPHJAA-UHFFFAOYSA-N 476.558 3.863 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O 8769225 RXYDYCBOHBVLOL-UHFFFAOYSA-N 499.492 3.571 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)Nc2ccc(F)c(F)c2)ccc1F 8826138 BBDHYDJIRAXZDK-UHFFFAOYSA-N 477.464 3.582 0 40 JHAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCC(C)C 8845537 WPCMDEXAASATKH-XMMPIXPASA-N 451.523 3.753 0 40 JHAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1 8871045 KZQFEAHVLHYGLK-QGZVFWFLSA-N 460.490 3.668 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2=O)cc1Cl 9190902 WNSGEAGJTWQNDF-OAHLLOKOSA-N 463.987 3.717 0 40 JHAB O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1)NCc1ccccc1 9261096 PKQUXXYWBNZSKG-UHFFFAOYSA-N 475.549 3.745 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3cccs3)C2)cc1 9380795 FCCDZLVJHVLALO-IBGZPJMESA-N 479.580 3.799 0 40 JHAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2cccs2)cc1 9380958 SXZADYCQSPLYAZ-HXUWFJFHSA-N 475.617 3.968 0 40 JHAB CCN(C(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)c(C)c1)(C3)C2)[C@@H]1CCS(=O)(=O)C1 9389816 GYYYULIXSKRELF-FFNGIXKZSA-N 487.662 3.720 0 40 JHAB NC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3cc(-c4cccs4)nc4ccccc34)o2)C1 9412955 BJFMTOHIYSYXKZ-CQSZACIVSA-N 479.587 3.829 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)NCCN(C(C)C)C(C)C)nc3ccccc32)cc1 9414827 PRWHNYVZEIKERA-UHFFFAOYSA-N 450.583 3.562 0 40 JHAB COCCCN(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 9493575 URWQUDDKOPDIAK-UHFFFAOYSA-N 480.030 3.996 0 40 JHAB CCN(C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9562525 QNONECHZIUMSNM-KRWDZBQOSA-N 482.697 3.563 0 40 JHAB CCc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1 9578438 SWESLGPDJKYLRF-UHFFFAOYSA-N 474.590 3.698 0 40 JHAB CCCn1c(NC(=O)[C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C(C)C)nc2ccccc21 9585681 ZRGWFYFNRNUVOA-NRFANRHFSA-N 468.554 3.865 0 40 JHAB O=C(CCCn1c(=O)c2ccccc2n(CC(=O)c2ccccc2)c1=O)NCc1ccccc1Cl 9617152 FCAAKYVVMOUNSJ-UHFFFAOYSA-N 489.959 3.796 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 9631984 RDFDLISXKPNJEN-ZDUSSCGKSA-N 471.362 3.962 0 40 JHAB CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 9692321 ZMBJSXXUJSGJRD-INIZCTEOSA-N 464.397 3.553 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)Nc1ccc(F)cc1)OCCO3 9704191 ZDVMFEONVINMJS-IBGZPJMESA-N 469.538 3.816 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)n2C)c1 9714232 LNHBAUOXYFWXOY-ABSDTBQOSA-N 493.699 3.546 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1 9828556 JCBXNYYNRXKWNN-UHFFFAOYSA-N 491.038 3.797 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)ncnc32)cc1 9851296 MUTHOXCDHOERFE-UHFFFAOYSA-N 485.592 3.869 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1 9950128 BGZGVTZVYMARHD-UHFFFAOYSA-N 492.557 3.916 0 40 JHAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 10076526 DDGLNAXWYXFSNF-UHFFFAOYSA-N 459.616 3.924 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCc3coc(-c4cccs4)n3)c2c1 10877233 GKGOHDAZNZMQFN-UHFFFAOYSA-N 486.575 3.617 0 40 JHAB Cc1cc(-c2csc(NC(=O)CN3C(=O)COc4ccccc43)n2)c(C)n1C[C@H]1CCCO1 10957322 GTYSDWPEZMOVDU-QGZVFWFLSA-N 466.563 3.772 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1cccc(NC(=O)c2ccco2)c1 11181726 YQZJIMOLUZPBEY-UHFFFAOYSA-N 467.547 3.718 0 40 JHAB CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1 11665792 RCUCMSIIGBBPNY-UHFFFAOYSA-N 471.565 3.660 0 40 JHAB CCCOc1cccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)c1 11914041 AOERPCILEIHHNF-OAHLLOKOSA-N 456.358 3.660 0 40 JHAB CCOc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 11996889 NXKCKOWJROGLQA-SFHVURJKSA-N 455.536 3.569 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)cc1 12016350 XBOPSQYTYKDWNY-UHFFFAOYSA-N 488.569 3.617 0 40 JHAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCCCn1c(=O)[nH]c2ccccc21 12426581 WWRYJUNGBLCXSR-KRWDZBQOSA-N 465.453 3.785 0 40 JHAB CCCCC[C@H]1CCC(=O)N1CCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 12437130 LDUDXNOCHPPRAH-XUZZJYLKSA-N 475.589 3.581 0 40 JHAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)nnc2N2CCOCC2)cc1 12536727 UVPLHEPIXWGBLR-OALUTQOASA-N 463.607 3.871 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)cc1C 12709640 OXBWNFRKWYUMTR-UHFFFAOYSA-N 486.619 3.739 0 40 JHAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2cc(Br)c(Br)n2C)c1 12854709 CWLQRTXECIJEFK-UHFFFAOYSA-N 493.221 3.881 0 40 JHAB CC(C)(C)NC(=O)CNC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 12978027 GMNBVRRCUXTQSJ-UHFFFAOYSA-N 459.525 3.930 0 40 JHAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12983751 VDQGTDCHIYCDBL-UHFFFAOYSA-N 483.949 3.888 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13029440 JUEQCBYCFWMAHW-QFQXNSOFSA-N 475.593 3.547 0 40 JHAB COc1cc(C(=O)OCc2cc3ccc(C)cc3nc2Cl)ccc1OCC(=O)N1CCOCC1 13042177 DACJKKFQEJDBAM-UHFFFAOYSA-N 484.936 3.800 0 40 JHAB O=C(CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)CC1)Nc1ccccc1C(F)(F)F 13115172 CFTDXILNSNXAKC-VQHVLOKHSA-N 489.494 3.663 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCC2=CCCCC2)cc1 13117437 JOSBYPLOUTWVTD-HXUWFJFHSA-N 454.596 3.729 0 40 JHAB COc1ccccc1CN1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)NS(=O)(=O)c1ccc(C)cc1 13582131 HUHILJANOJULGC-SFHVURJKSA-N 495.648 3.732 0 40 JHAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OC(C)=O 13616173 CXEJJPRWOCBQAS-YVLHZVERSA-N 459.321 3.543 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NC[C@@H](O)c4ccccc4)cc3s2)cc1 13729128 ZOEVSFJXTQFZRJ-HXUWFJFHSA-N 483.571 3.569 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)OCO2 14396362 VFWKXESFTPXUPK-UHFFFAOYSA-N 464.849 3.882 0 40 JHAB Cn1ncc2c(N3CCN(C(=O)c4cc(-c5cccs5)nc5ccccc45)CC3)ncnc21 14731194 GRYKSPDWGNORRC-UHFFFAOYSA-N 455.547 3.602 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15967653 GJHUCIUAAVMMTF-YDXRHMNESA-N 479.580 3.509 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cccc(C(F)(F)F)c2)cc1 16309913 LMUMAAZQBWVEIL-UHFFFAOYSA-N 491.491 3.947 0 40 JHAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)NCc1ccc2c(c1)OCO2 16842130 AOQRMALIWJMCOA-UHFFFAOYSA-N 480.524 3.753 0 40 JHAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCc4ccccc4)c3c2=O)cc1 16953791 FKJAWBIDTJINGJ-UHFFFAOYSA-N 452.514 3.725 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236415 QHNYPVVNRNZBOT-RUZDIDTESA-N 475.641 3.978 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1Cc1ccccc1 19526632 JFCSPIHBSAHXQB-SANMLTNESA-N 494.555 3.903 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 20019775 URGKUXAAADTPHS-IBGZPJMESA-N 468.575 3.772 0 40 JHAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 20023884 PWQOODFQDGJVBF-LJQANCHMSA-N 482.602 3.992 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc(OC)c1OC 20153487 VKWPTMVJEQZTNR-UHFFFAOYSA-N 456.520 3.900 0 40 JHAB O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(CN2CCOCC2)cc1 20171014 XLPBGQOASFVLIF-UHFFFAOYSA-N 454.379 3.718 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)cc1F 23737938 GVMNNYLEMHMDKD-UHFFFAOYSA-N 497.592 3.617 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)cc2)cc1 23968018 SGAPEUHRFIHXML-SANMLTNESA-N 493.629 3.623 0 40 JHAB O=S(=O)(c1ccc(SCc2cn3ccccc3n2)nc1)N1CCN(Cc2ccccc2)CC1 23982692 CDDYRJMSIUWLLO-UHFFFAOYSA-N 479.631 3.528 0 40 JHAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 24164000 VYCQFHOTJXUEGP-UHFFFAOYSA-N 463.420 3.941 0 40 JHAB CN(CCOc1ccc(F)cc1)C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 24387227 CPJLWKZAHBIYBB-UHFFFAOYSA-N 486.521 3.549 0 40 JHAB CCN(Cc1ccc(Br)s1)C(=O)COc1cc(C(=O)OC)cc(C(=O)OC)c1 24755568 IIMAYXLIRXXKJT-UHFFFAOYSA-N 470.341 3.511 0 40 JHAB Cc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1NC(=O)c1ccco1 27284186 DVUDSHGMIFFJII-LJQANCHMSA-N 486.528 3.898 0 40 JHAB COc1ccccc1Nc1nn(CN2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)c(=S)s1 31783479 DYSZDSARENPMJT-HNNXBMFYSA-N 460.581 3.950 0 40 JHAB O=C(Cc1ccc2c(c1)CCC2)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 32676141 PCDSQIFAUKJCRI-UHFFFAOYSA-N 464.543 3.929 0 40 JHAB CCC(=O)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 32745332 RPHLLVUIPGAVPE-ROUUACIJSA-N 458.580 3.963 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)CC1 35262621 JDJYKWCENWBSDL-UHFFFAOYSA-N 482.531 3.952 0 40 JHAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)nnc12 35528594 BBTWPNPSJIGWPB-UHFFFAOYSA-N 499.040 3.697 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)NC(=O)Nc1ccc3c(c1)OCO3)CC2 36452467 IDNDCHDMODLPBV-DEOSSOPVSA-N 495.557 3.790 0 40 JHAB COCc1nn2c(nnc3c(=O)n(Cc4ccccc4OC)ccc32)c1-c1ccc(Cl)cc1 40396104 NCWGYAGNBMMZJN-UHFFFAOYSA-N 461.909 3.963 0 40 JHAB Cc1ccc(C(=O)Cn2nc3n(CCc4ccccc4)c(=O)c4ccccc4n3c2=O)c(C)c1 64860753 JQHFPAVJVHTULT-UHFFFAOYSA-N 452.514 3.553 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205112 TYFITOWGORPLCX-XMMPIXPASA-N 483.012 3.950 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NCc1ccc(F)c(Cl)c1 67694764 RZKYYAOTRBUYAB-UHFFFAOYSA-N 475.904 3.521 0 40 JHAB Cc1ccnc(NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc4ccccc4c3O)CC2)c1 69981293 MCQBCSZIZFBARC-QHCPKHFHSA-N 486.572 3.731 0 40 JHAB COc1ccc(-c2nc(CN(CCn3cccn3)Cc3noc(-c4ccc(OC)cc4)n3)no2)cc1 70037098 MSIZRMJUQLHRFF-UHFFFAOYSA-N 487.520 3.703 0 40 JHAB Cc1c(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cnn1-c1ccccc1 71892790 YHYGLQNPSIKRSZ-UHFFFAOYSA-N 467.576 3.807 0 40 JHAB COC(=O)c1nc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)sc1CCc1ccccc1 95479408 IKAQAWSXKOLPBV-UHFFFAOYSA-N 480.521 3.511 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)cc1 100398674 XMPUUVORNXDGFY-JOXLOHHGSA-N 482.536 3.511 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 101480938 NOEMPGPHRPXYML-GBESFXJTSA-N 492.041 3.877 0 40 JHAB CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(OC(F)(F)F)cc1 136561037 RKIAKJHEHLEGBC-MRUHUIDDSA-N 492.498 3.539 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 222617834 MBTCWVDAYFSLCO-UHFFFAOYSA-N 490.622 3.540 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCc2cc(Br)ccc21 222772166 ZOKADINUSDMZSG-UHFFFAOYSA-N 479.396 3.510 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 222828897 RQWYICBAHJCKRO-UHFFFAOYSA-N 494.997 3.684 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223668364 SWHLRBWNTGSOLD-SFTDATJTSA-N 451.504 3.575 0 40 JHAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 224092155 QNBBJWKHADNBPG-UHFFFAOYSA-N 459.336 3.907 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1Cl 224174902 XEJRBTYSDJDUKJ-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCCCC2)cc1 224383735 XSXXYYBFAKERIU-UHFFFAOYSA-N 485.650 3.656 0 40 JHAB CC(C)c1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224653382 LKHFKZPIRJIYPL-UHFFFAOYSA-N 457.640 3.878 0 40 JHAB CCOc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 224978515 AHNLEHGBQPXROR-UHFFFAOYSA-N 488.650 3.950 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cc2ccncc2)cc1 225173165 FLPNKGBMFATMCF-HSZRJFAPSA-N 453.564 3.864 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 225465142 HZZQAHJOVCQBQL-CQSZACIVSA-N 453.377 3.985 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225710670 VLTKNUAMVKQZJF-OAQYLSRUSA-N 498.020 3.577 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261002476 RYUALMFDNJZCER-URXFXBBRSA-N 487.666 3.792 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)CC2)cc1 408585236 XYVIJXNMJCJSIH-UHFFFAOYSA-N 494.997 3.955 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1cccc(C(F)(F)F)c1 408587794 CFUZQUCOKAMVQW-SFHVURJKSA-N 486.512 3.513 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCC2 408618010 IQFJZHGNNNONPN-LBPRGKRZSA-N 471.000 3.860 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 408627452 MPHUWPJHBRNRPJ-UHFFFAOYSA-N 495.601 3.671 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)CC1=O 408642606 PBYRXNGPXXLQKO-YMWNQBDRSA-N 472.541 3.743 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCC(=O)NCc1ccco1 408647310 BPXQRLIAYAHFLC-UHFFFAOYSA-N 457.708 3.582 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)no1 408666835 SVBZOUAJMQAINM-IBGZPJMESA-N 485.496 4.463 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408667476 UCBNTVSSIUWJIZ-ANQYZOQNSA-N 488.540 3.792 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c(OC)c1 408675418 IMHNXLFFGYTFEN-UHFFFAOYSA-N 474.510 3.970 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)C(=O)OCC 408750420 MRNDYKLNBSAUOC-OKILXGFUSA-N 476.576 3.563 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408880106 DFFDTJJZOZDYHB-FNGUVFISSA-N 467.978 3.781 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1Oc1nc(Cl)ncc1F 409159358 TVGSZFXUCWXIEW-VGOFMYFVSA-N 467.862 3.669 0 40 JHAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 409375701 ODBDHOUCSQGWSN-INIZCTEOSA-N 476.320 3.586 0 40 JHAB COc1ccc(C(=O)NC[C@@H]2CCC[C@@H](CNC(=O)c3ccc(OC)c(OC)c3)C2)cc1OC 831486 RDNKTJYUZFJSCL-QZTJIDSGSA-N 470.566 3.687 0 40 JHAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5cccc(Cl)c5)C4)nc32)cc1 1334249 STAXQMCUDAJGJF-SFHVURJKSA-N 462.941 3.545 0 40 JHAB CCCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cc(OC)ccc1OC 1926416 FZSMNLNSAXCPIU-UHFFFAOYSA-N 451.522 3.784 0 40 JHAB COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 2050154 SKDKIYCWIKLJPC-LJQANCHMSA-N 489.903 3.653 0 40 JHAB COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1 2154976 ZGMUCIVJSCWNTL-WNCULLNHSA-N 491.588 3.685 0 40 JHAB biogenic CSc1nc(N(CCO)CCO)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 2453825 JXSRLHLWWYDLGJ-UHFFFAOYSA-N 452.605 3.908 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)C(=O)NC(N)=O 2616797 NQOMDHMZIZBITM-ZDUSSCGKSA-N 474.384 3.626 0 40 JHAB CN(C)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 3280697 FTYWPCAGLCTKIP-UHFFFAOYSA-N 486.977 3.981 0 40 JHAB COc1cc(OC)cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 3583482 CULARZKQGOQAQN-UHFFFAOYSA-N 466.515 3.516 0 40 JHAB CC1=C(C(=O)O[C@@H]2CCC[C@@H](C)C2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 4065341 UXTDAXHFIINMMW-AJLCLMPTSA-N 451.317 3.928 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1Cl 8400809 HNOCRNNZDNIAHA-GIJQJNRQSA-N 470.938 3.514 0 40 JHAB CO[C@@H]1[C@H](OC(=O)/C=C/C=C\C=C/C=C\C(=O)O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 8614360 NGGMYCMLYOUNGM-JMVXOBMSSA-N 458.551 3.915 0 40 JHAB Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1C 8934407 YYRWYNMEEKJZDR-UHFFFAOYSA-N 469.339 3.654 0 40 JHAB biogenic COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCN(c4ccccc4F)CC3)cn(C3CC3)c12 8992262 RNDDLTBXXVARCK-UHFFFAOYSA-N 457.452 3.725 0 40 JHAB CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)c1 9119378 NFZAKRCOKFMABK-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCCCc1ccccc1 9125269 LAPUIQKORPMMKJ-UHFFFAOYSA-N 493.025 3.811 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1 9126136 HGBKTSPXVAQMLD-UHFFFAOYSA-N 454.476 3.575 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2=O)cc1 9191221 HTSWDKKDCPDJRG-GOSISDBHSA-N 485.606 3.688 0 40 JHAB CC1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)CC1 9219420 SOZSDJLAGUJMMS-INIZCTEOSA-N 461.653 3.866 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9255151 SWFIZFCOOAACMA-SFTDATJTSA-N 499.658 3.621 0 40 JHAB C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2C1 9282269 FHAFYJWZPADIMB-SFHVURJKSA-N 451.530 3.886 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1F 9303215 YBASNYPYQFDMAA-KBPBESRZSA-N 485.541 3.776 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cccc(F)c1)n2CC 9545241 IXHPHBGAMQGFKQ-UHFFFAOYSA-N 464.588 3.957 0 40 JHAB Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1Cl 9578324 YGSVPFLYRXOXHP-UHFFFAOYSA-N 480.981 3.789 0 40 JHAB CCCNC(=O)[C@@H]1CN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)c2ccccc2O1 9670695 VAOIPNXHFVHLLV-DEOSSOPVSA-N 458.514 3.617 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)c1 9743859 RJODHUYUFOAMJG-UHFFFAOYSA-N 451.574 3.740 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2)CC1 9832462 MWAOBQCEEMUKMG-UHFFFAOYSA-N 473.576 3.740 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1 9951059 OFNWBWKNWQVOAY-UHFFFAOYSA-N 490.626 3.691 0 40 JHAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(C(N)=O)c1C 10165920 NPZNKLGPYXWDSJ-UHFFFAOYSA-N 469.588 3.858 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10774296 UMNQJUYMGDWTAR-NRFANRHFSA-N 474.026 3.613 0 40 JHAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 11369609 WYJWJTQWGKWAAF-DFBJGRDBSA-N 474.542 3.802 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 12559851 PIHAHZRWMJRQCR-NRFANRHFSA-N 490.988 3.907 0 40 JHAB O=C(COc1ccc(F)cc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12784792 QONIBUTXBILIIH-UHFFFAOYSA-N 471.348 3.780 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1cc(Cl)ccc1Cl 12997166 HCIZURKGFGTJAK-CYBMUJFWSA-N 450.322 3.595 0 40 JHAB CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=S 13070791 VJYCWHDNMKQTJK-UHFFFAOYSA-N 471.652 3.682 0 40 JHAB COc1ccc([C@@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)c(OC)c1OC 13567557 VOTYPGQHWMMGFQ-HNNXBMFYSA-N 474.307 3.806 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)ccc1C 14129411 KFGYNMYURBWHLP-UHFFFAOYSA-N 496.618 3.709 0 40 JHAB CC(C)OCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 14135599 IVIBVIYRMDFUKO-UHFFFAOYSA-N 475.449 3.704 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(Br)c2)CC1 14276881 DXNHHHUWIWMTRJ-UHFFFAOYSA-N 475.412 3.635 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CSc3nc4ccccc4n3CCOC)cc2)CC1 14639588 VXRXQBYAEDINMT-UHFFFAOYSA-N 453.612 3.555 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C 15344142 FRRVSYYUJARLGB-WCQYABFASA-N 489.377 3.622 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(OC)c(OC)c2)c2cccs2)cc1 15780927 WTIJQIFFJPSUOZ-NRFANRHFSA-N 461.561 3.719 0 40 JHAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 16234875 XMKHNXSMZVUBBG-INIZCTEOSA-N 462.579 3.527 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)CC1 16694354 KDZWGXHANFLZPQ-UHFFFAOYSA-N 454.527 3.829 0 40 JHAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 17847791 QPELTEHVDVGODH-UHFFFAOYSA-N 466.403 3.871 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1OC 20005834 IPQKKSQSFQKREA-GOSISDBHSA-N 494.491 3.649 0 40 JHAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1 20121206 VGVXXSYVNWDTIJ-OAQYLSRUSA-N 463.611 3.958 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 20494674 JMFZIPXJRZQSAN-UHFFFAOYSA-N 478.549 3.908 0 40 JHAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 20722245 REZJZHQGFAWICV-IBGZPJMESA-N 464.008 3.988 0 40 JHAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)nc2s1 21016877 ZKYWIOOZERDQMB-UHFFFAOYSA-N 492.557 3.868 0 40 JHAB CCN1CCc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2C1 21296341 OPEHTSZRBHAFOG-UHFFFAOYSA-N 460.556 3.713 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22803038 IKGIDVYCKCZIST-SFHVURJKSA-N 450.608 3.568 0 40 JHAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCOCC2)cc1Cl 23107755 ZBCDXIDZXIBNSE-HSZRJFAPSA-N 451.954 3.930 0 40 JHAB CCOC(=O)C1=C(COC(=O)[C@H](C)Oc2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccccc1 23819848 QEGUTEUPDZWELZ-XOBRGWDASA-N 458.898 3.522 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 23854736 GSWSTOSKHNFTNV-UHFFFAOYSA-N 451.530 3.757 0 40 JHAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCN(Cc2nc3ccccc3s2)CC1 23908397 PCTGZSYPAYEXRB-UHFFFAOYSA-N 456.955 3.592 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1OC 26118541 ZSZRWBWJUIEZMB-UHFFFAOYSA-N 492.663 3.819 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2=O)c1C 29796404 JNCXURVNDLXBFS-KRWDZBQOSA-N 450.564 3.741 0 40 JHAB COc1cc(NC(=O)c2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)ccc1NC(=O)c1cccnc1 31444050 VZJKHOVFTHWYKR-CALCHBBNSA-N 461.522 3.603 0 40 JHAB Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccco3)n2)cc1 32616064 UNSKAUKEZSJZKX-SFHVURJKSA-N 464.547 3.598 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1 33254973 SRVBGEZYFFDMKY-UHFFFAOYSA-N 481.578 3.599 0 40 JHAB O=C(COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1)Nc1ccc(F)cc1 33711052 OQXXCHGHZYDBOP-STZFKDTASA-N 497.548 3.892 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)Cn3c(C)cc(-c4csc(C)n4)c3C)CC2)c1 40043155 UXZNVFNIQJWEJU-UHFFFAOYSA-N 468.623 3.898 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)c1 57328132 HOWYSRBYQJHJNQ-IZZDOVSWSA-N 467.591 3.960 0 40 JHAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57607456 IJYMTAANYLYJIQ-DEOSSOPVSA-N 488.592 3.521 0 40 JHAB O=C(NCCc1ccn(-c2ccccc2)n1)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 58179845 PRXFZBLZDLLTRO-SFHVURJKSA-N 456.468 3.599 0 40 JHAB Cc1c(NC(=S)NC(=O)c2ccc3nsnc3c2)cccc1-c1nn2c(C)nnc2s1 59294431 IDHKYOZEGFFDJB-UHFFFAOYSA-N 466.577 3.601 0 40 JHAB NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)c1 89845852 DATMVUUAFOEWBF-UHFFFAOYSA-N 460.895 3.575 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 101476808 CLHIUAVAKWREBE-KJJMTIBFSA-N 495.373 3.554 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 103515072 ZPZPNFJGMOEASD-LWSSLDFYSA-N 453.473 3.854 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 222645224 MOESBTLIUYHBEY-LJQANCHMSA-N 496.585 3.849 0 40 JHAB C[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222920924 IJQDWRHIUUWZGF-OAHLLOKOSA-N 465.413 3.971 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2F)s1)c1ccccc1Cl 223246202 FHQOGNUOWIDNDP-UHFFFAOYSA-N 487.003 3.795 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 223737529 ASJWJFSUELTNLD-UHFFFAOYSA-N 453.004 3.594 0 40 JHAB CCc1ccc(N(CC(=O)NCCOc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 223769074 WXUNZYFFCBGENT-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1C 223920099 VBJPOHYGDOOQOZ-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB O=C(NCCc1ccc(F)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224233705 YEFFDORPQVPBGX-JOCHJYFZSA-N 474.941 3.794 0 40 JHAB CCCc1ccc(OCCNC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(CC)S2(=O)=O)cc1 224583899 OXNLIHMXZSOXLE-UHFFFAOYSA-N 488.606 3.752 0 40 JHAB CCCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 225480666 QJDFRWPXYGFKIT-UHFFFAOYSA-N 458.624 3.934 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCSc2ccc(Cl)cc2)s1 225671532 CYOKCXBJDYIRBT-UHFFFAOYSA-N 469.013 3.823 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc2)CC1 225924816 BUKQZCBJIHVELF-UHFFFAOYSA-N 484.618 3.938 0 40 JHAB CC(C)CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@@H](Cc2ccccn2)C1 257299194 RPBYPBZKQWXSOM-QFIPXVFZSA-N 459.594 3.516 0 40 JHAB COCc1nc2ccccc2n1CC(=O)N1CCC[C@H](Cc2cc(Nc3cc(C)n[nH]3)nc(C)n2)C1 257304522 SMAYPPFNKVYKFQ-LJQANCHMSA-N 488.596 3.538 0 40 JHAB COc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 260917312 CYNNKOUHQIRWTM-GOSISDBHSA-N 456.564 3.507 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261026393 WQLIKAPGCBZHOR-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 261046889 ZJNAZGXDMJBJDY-IRLDBZIGSA-N 487.666 3.710 0 40 JHAB CC(C)N1CCN(C(=O)c2nc([C@H]3CCCN(C(=O)c4ccccc4)C3)n3ccccc23)CC1 306138439 RXMVZHIWCXEMCI-QFIPXVFZSA-N 459.594 3.520 0 40 JHAB CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 408604048 GYLGMGPWKHPIIS-UHFFFAOYSA-N 457.596 3.670 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)OC)C2CCCCC2)cc1 408625795 XBWDHIWOBCPOBJ-UHFFFAOYSA-N 474.579 3.834 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408640207 IBTOMOWTTPVWJD-IQWFGDOHSA-N 458.514 3.657 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 408645993 VHNASVPUISWXIK-WTQRPAJMSA-N 496.563 3.819 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408651420 CJLZWICOGSEMSU-DLQIGINHSA-N 488.540 3.579 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1C 408654023 GBAVETNUVHALOO-FHRSFGDESA-N 496.563 3.819 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1 408661797 HVQYFDLGKIODFI-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2F)cc1 409057518 GYUJCVMZFYPERS-UHFFFAOYSA-N 495.620 3.669 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)sc2c1CCCC2 409139851 CEEAEBTXIBAHPV-UHFFFAOYSA-N 471.000 3.780 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2C)c1 409143266 MKQJAFXUJKIHIC-QGZVFWFLSA-N 495.605 3.912 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 409270245 OAYMHZZDQIYWIF-UHFFFAOYSA-N 469.538 3.800 0 40 JHAB O=C(NCc1cccc(NC(=O)[C@@H]2CCCO2)c1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 516355793 QQHSMSWAMBZSBN-LOSJGSFVSA-N 485.540 3.676 0 40 JHAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1 585270596 GJQNLWZECNNVKG-SANMLTNESA-N 469.557 3.906 0 40 JHAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCc3ccccn3)c2C1 643570696 IIVKFDRIXONFOU-UHFFFAOYSA-N 452.599 3.539 0 40 JHAB Cc1noc(C)c1C(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643571991 XIYBJSLMHLEBOL-UHFFFAOYSA-N 455.555 3.523 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1 926007 QMEUCDWHZJMSOW-UHFFFAOYSA-N 454.534 3.921 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccccc1F)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1376225 FUASMFGPLPZMKN-SANMLTNESA-N 498.518 3.645 0 40 JHAB COc1ccc(CCN(Cc2cc3cccc(C)c3n3nnnc23)C(=O)c2ccncc2)cc1OC 1376793 HCMWDZIBBPRUBA-UHFFFAOYSA-N 482.544 3.883 0 40 JHAB CCOc1cc(C2C(C(=O)OC)=CN(C3CC3)C=C2C(=O)OC)cc(Br)c1OCC 1438837 OXNCDVSWSRUKJP-UHFFFAOYSA-N 480.355 3.922 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccccc1Cl 2070588 DTHBKLXKANSKQS-SQWSFHKJSA-N 456.926 3.591 0 40 JHAB CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)ccc12 2117061 GMVSKSLBSAPQQF-FQEVSTJZSA-N 457.910 3.980 0 40 JHAB biogenic CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3270395 JZEHXSWDNSKORC-UHFFFAOYSA-N 471.863 3.963 0 40 JHAB O=C1CN(C(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c2ccccc2N1 3326538 BDGNIILPOBWYST-UHFFFAOYSA-N 452.470 3.681 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 3329107 PBHUBXFCXAADCE-UHFFFAOYSA-N 453.822 3.963 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2C)sc(C(C)=O)c1C 3506121 XEQFJSHJLGUJAC-UHFFFAOYSA-N 458.565 3.962 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1SCc1ccco1 4259315 JDNYOSCBGBZZSE-YLFCFFPRSA-N 497.455 3.533 0 40 JHAB biogenic,in-vitro Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc(=O)c2c1 8606754 UUOPXNISWJDTSG-UHFFFAOYSA-N 464.503 3.561 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1 8916691 OTQMCUKWHQYKHJ-UHFFFAOYSA-N 473.938 3.841 0 40 JHAB Cc1nn(CC(=O)N[C@@H](c2ccccc2)c2cccs2)c(C)c1S(=O)(=O)N1CCCCC1 8918685 VARKCELVNQYORE-QFIPXVFZSA-N 472.636 3.642 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2c(C)noc2C)cc1OC 9127820 HATJBXABWNDNCL-KRWDZBQOSA-N 469.519 3.905 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)Nc1ccc(C)c(F)c1)CC2 9184250 DDOIQLAXFQWIJW-FQEVSTJZSA-N 475.586 3.979 0 40 JHAB Cc1nc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2n1-c1ccccc1 9201313 AMSCOIJFWAKTEZ-UHFFFAOYSA-N 478.549 3.620 0 40 JHAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1 9226089 JTMRDQYGZMPVJS-IBGZPJMESA-N 460.596 3.868 0 40 JHAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9253745 QEHKSMNLYFJWRF-SFHVURJKSA-N 492.623 3.602 0 40 JHAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 9283287 KXTWLOPUNVUKRX-UHFFFAOYSA-N 490.468 3.555 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)CCC2 9283571 YKFOLSLTQOLGSC-UHFFFAOYSA-N 468.506 3.911 0 40 JHAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1)N1CCC(Cc2ccccc2)CC1 9345702 ONDPYCSPKDSTNG-UHFFFAOYSA-N 458.591 3.843 0 40 JHAB COc1ccc(OC)c(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1 9365902 KEYFCMBJQCUWAY-UHFFFAOYSA-N 464.905 3.765 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1 9441548 KMOZZVQOZWCZMK-OAQYLSRUSA-N 467.573 3.876 0 40 JHAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)C1 9467903 IMAGKWKPRKQBIK-SPLOXXLWSA-N 451.543 3.780 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1 9481904 VJVCMOIKHJWJFZ-APWZRJJASA-N 464.609 3.530 0 40 JHAB CCCCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 9493425 URAFBECNVNECJQ-IBGZPJMESA-N 472.636 3.770 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9548992 PCXPNLHGOJNXIA-SANMLTNESA-N 459.502 3.979 0 40 JHAB CCOc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 9592080 SVQHRKNZAYBJFW-FQEVSTJZSA-N 495.601 3.910 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc1 9751137 CHPXMQJLAZVBDE-GOSISDBHSA-N 479.558 3.739 0 40 JHAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9757961 HJDKTOXSGWYDKL-HXUWFJFHSA-N 469.941 3.785 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 9972025 MHPYHPZRXJWAEE-UHFFFAOYSA-N 495.601 3.514 0 40 JHAB Cc1cc(C)c2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)sc2c1 10218419 SHYOJRNDXDZQIS-UHFFFAOYSA-N 457.621 3.816 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C)c1 10301051 ZKAVCSBLHNKBNX-UHFFFAOYSA-N 468.531 3.875 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)c(C)c1 10540338 KCKHORFPLCHMKE-UHFFFAOYSA-N 457.640 3.737 0 40 JHAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 11914590 CORWSDZMELPGKS-INIZCTEOSA-N 475.950 3.593 0 40 JHAB COc1cccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@H]2CCS(=O)(=O)C2)c1 11917566 UUEWTMXTESGCCL-SFHVURJKSA-N 460.939 3.833 0 40 JHAB Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)o1 12482231 WKZFEAFZZJULEJ-NBGIEHNGSA-N 491.523 3.542 0 40 JHAB Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12571907 WKIUKAIGLOEOTE-UHFFFAOYSA-N 450.560 3.535 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)N3CCCc4ccccc43)n2)c1 12638703 IENCXZVGHOTHAV-UHFFFAOYSA-N 498.543 3.589 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)nnc2N2CCOCC2)c1 12642407 NQRJWNGJOZXDAI-RBBKRZOGSA-N 469.655 3.940 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(=O)O)c2)cc1 12655417 IAPUROYUORQQMR-JAIQZWGSSA-N 460.442 3.532 0 40 JHAB C[C@H](NC(=O)COC(=O)C1(c2cccc(Cl)c2)CCCCC1)c1ccc(S(N)(=O)=O)cc1 12781904 PINLLBLJYKXJSZ-INIZCTEOSA-N 478.998 3.610 0 40 JHAB CC(C)(C)NS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1 12784462 IVFRDYNLBHGOHP-UHFFFAOYSA-N 459.549 3.868 0 40 JHAB CCCCn1c(CCC(=O)N[C@@H](C)c2cc(C)ccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC 12791475 VCWODWVZSYBNGM-SFHVURJKSA-N 483.613 3.614 0 40 JHAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O 12877971 XOPBYPXSDSJQCX-AZUAARDMSA-N 499.633 3.521 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 12905756 GPNKNYIHJINUSV-JOCHJYFZSA-N 494.560 3.746 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCc4sccc4C3)nc2)c1 12912669 PTCPVMASDIDOMA-UHFFFAOYSA-N 477.011 3.862 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031146 XMLCDEHERRBYSP-SANMLTNESA-N 486.576 3.772 0 40 JHAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496008 MWYLEPZXTMOSQZ-QFIPXVFZSA-N 452.603 3.972 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500109 YBEKBTZDJBSDDE-OAQYLSRUSA-N 466.586 3.672 0 40 JHAB CC(C)C[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504339 FDBKSYLIJIQCBT-PMACEKPBSA-N 452.525 3.780 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](CC(C)C)N2CCN(c3ccccc3F)CC2)cc1OC 13505577 UAKNARUJVGYTJZ-HSZRJFAPSA-N 482.604 3.982 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2C)cc1 13879482 MKDXJEDNYSVOAF-UHFFFAOYSA-N 454.552 3.918 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccco2)N(C)C)ccc1C 14095056 CLQXTOXEQSYPCQ-NRFANRHFSA-N 455.580 3.836 0 40 JHAB COCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1 15672198 QQELXAIQIBMXEG-NHCUHLMSSA-N 495.498 3.518 0 40 JHAB biogenic,in-vitro COc1cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc(OC)c1OC 15861420 TWBLHXQYFUEDFQ-UHFFFAOYSA-N 457.552 3.851 0 40 JHAB O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 16707026 RYVUMBVCLLNFPA-UHFFFAOYSA-N 465.453 3.507 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 18205245 KTEZTYRQISDHNH-UHFFFAOYSA-N 456.992 3.788 0 40 JHAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c12 19822716 JPOMIDMCZORSMN-HXUWFJFHSA-N 464.635 3.606 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2)C1 19857783 VSQPNISNQIEVJU-MRXNPFEDSA-N 451.386 3.938 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1OC 20005718 TUZILXDMDAVYDV-JOCHJYFZSA-N 474.623 3.823 0 40 JHAB CCOc1ccc(CCC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1OCC 20112264 WOBXZWCQOWIEMQ-UHFFFAOYSA-N 464.584 3.751 0 40 JHAB CCOc1ccc(CN(CC)C(=O)CCc2c(C)nc3nc(SC)nn3c2C)cc1OC 21932326 IWDFTQOZSCUGKT-UHFFFAOYSA-N 457.600 3.852 0 40 JHAB COc1ccccc1CN1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1 22929767 WFVXNSPSXQGXME-DEOSSOPVSA-N 478.597 3.838 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(-c2ccccc2)n1C 23074671 DVKNJUDRHAYEPS-WSYSLRRZSA-N 471.460 3.669 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 23153883 YUXVKQPRZRIMPZ-UHFFFAOYSA-N 482.591 3.577 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109514 WHZGLZLOYAVZIP-CYBMUJFWSA-N 471.362 3.903 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1 28814924 ILHZNMFFRSTBCK-UHFFFAOYSA-N 461.473 3.684 0 40 JHAB COc1ccc(OC)c(/C=C/C(=O)N2CCN([C@@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)c1 31536334 ZKPGXESNGNXSSC-DLENHJPASA-N 462.550 3.981 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C(N)=O)C1 32126539 PTKPGJXEGBKFRY-GFCCVEGCSA-N 459.593 3.854 0 40 JHAB O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 32731068 HMRIKOIPPWVALZ-UHFFFAOYSA-N 480.590 3.931 0 40 JHAB COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1 33510196 UNWMKFGXNBRBFV-YJADQXIJSA-N 494.638 3.917 0 40 JHAB Cc1cc2nc(CSc3nnc(NC(=O)c4cccc(Br)c4)s3)cc(=O)n2o1 35429438 WCEWFENCNWMCPM-UHFFFAOYSA-N 478.353 3.755 0 40 JHAB Cc1cc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(C)n1Cc1ccc2c(c1)OCO2 36386027 YROUEZLLGKFWOQ-UHFFFAOYSA-N 459.546 3.523 0 40 JHAB O=C(Nn1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1ccccc1Cl 40395849 PRFUOEPDGCGDDJ-UHFFFAOYSA-N 451.273 3.797 0 40 JHAB CCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OCC 44885053 UXIJATYUCHTUGD-QHCPKHFHSA-N 488.650 3.775 0 40 JHAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 49551573 NHWJZUPXYMTGQI-ZDUSSCGKSA-N 459.289 3.606 0 40 JHAB CCOc1cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc(OCC)c1OCC 57316323 WGQRABSFVBKEOK-UHFFFAOYSA-N 477.608 3.659 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1 57428958 FVGNTCVAEOOUEB-UHFFFAOYSA-N 457.458 3.530 0 40 JHAB CC1CCN(C[C@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)C2)CC1 58135902 DDEPAEKYKWLKKQ-FCHUYYIVSA-N 461.672 3.834 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 62728330 LWJAQICUYQWYDB-UHFFFAOYSA-N 492.645 3.576 0 40 JHAB CCOc1c(Br)cc(CNc2cnn(CC(=O)NC3CC3)c2)cc1Br 95352908 WCZHMAXSYNSVQD-UHFFFAOYSA-N 472.181 3.698 0 40 JHAB O=C(CNCCO)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 96012520 PWTDNACJLACDIM-DEOSSOPVSA-N 471.586 3.860 0 40 JHAB CCOC(=O)/C(=C/c1ccc(OCC(=O)O)cc1)C1=Nn2c(nnc2C2CCCCC2)SC1 96792684 PGZNOUCBDKKKGV-LDADJPATSA-N 470.551 3.746 0 40 JHAB O=C1/C(=C/NCCCN2CCOCC2)c2ccccc2C(=O)N1c1cccc(Cl)c1Cl 101272000 WTSKNKAJBKTIIT-OBGWFSINSA-N 460.361 3.833 0 40 JHAB CCOC(=O)[C@@H](C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)c1nc(C)cs1 103034033 PHOCMPPNCPMKDW-HNNXBMFYSA-N 450.973 3.909 0 40 JHAB O=C1N(CN2CCN(c3ccccc3F)CC2)c2ccccc2C12OCC1(CO2)C[C@H]2C=C[C@H]1C2 104427057 QQORUMSWQFYEPH-QHSPCKSISA-N 475.564 3.734 0 40 JHAB COC(=O)[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118928450 JCWFWRFSLXZQBP-AYNVVLPDSA-N 462.583 3.861 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 223319289 DSWBSHNZBVOXOO-GOSISDBHSA-N 460.596 3.924 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1 223542095 ZOKRYMISPCPDKD-INIZCTEOSA-N 484.669 3.749 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223580117 SWGLTZWWCFKTNB-UHFFFAOYSA-N 486.565 3.923 0 40 JHAB O=C(NCCOc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224209402 RUZNYRRTUFHHNH-MRXNPFEDSA-N 471.406 3.730 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccc(C(C)(C)C)cc3)s2)cc1 225184954 VQPGKWAZXONGSF-UHFFFAOYSA-N 474.608 3.754 0 40 JHAB O=C(NCCSCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225531389 FUWWKJJJCCZVTE-KRWDZBQOSA-N 471.019 3.929 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 225557552 KPIUFCJUWBMWEJ-GFCCVEGCSA-N 461.034 3.731 0 40 JHAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc(C)c1 225644935 SAOWXDUVIVULKO-DNQXCXABSA-N 463.607 3.839 0 40 JHAB Fc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(Sc3ncccn3)n2)cc1 225948898 CUXXSMUAZYVACT-UHFFFAOYSA-N 482.595 3.985 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C(=O)N1c1cccc(Cl)c1 247748588 RAKVKTHXXJYLDS-ZJZGAYNASA-N 495.926 3.815 0 40 JHAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)C[C@]32O)C1 254440857 ANNNOIZFDGPVNC-ANIBDFEJSA-N 474.594 3.717 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)c2ccccc21 257263988 LSJMPNGVYCOFDC-GOSISDBHSA-N 464.953 3.978 0 40 JHAB COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)COc2cc(OC)ccc2C(=O)O)c1 257291999 QJNKOGULSMTIMS-UHFFFAOYSA-N 479.485 3.739 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260875540 GNEYPXPKXSDAAU-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260933410 HXSFBQLEHVTHLK-RTWAWAEBSA-N 487.666 3.655 0 40 JHAB COc1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)c(OC)cc1Cl 408602814 JAVWMYMQCUSGMP-HXUWFJFHSA-N 474.966 3.886 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@H]12 408662112 MWMWNQGLQCPYBE-SOIKWTOOSA-N 452.894 3.837 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCCCCC1 408692987 AIFFBHAXKQEDHF-UHFFFAOYSA-N 485.650 3.839 0 40 JHAB COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c(OC)cc1Cl 408701006 PXHZYRKJWNWVII-UHFFFAOYSA-N 468.959 3.793 0 40 JHAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 408705120 YLQCDQDHOADRPZ-UHFFFAOYSA-N 499.614 3.552 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2CC)c1 409123193 ABHIKWAXACRVDW-MRXNPFEDSA-N 481.578 3.697 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 409174312 RQHXTCAJXFTILC-VWLOTQADSA-N 466.603 3.919 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)sc2c1CCCC2 409371944 KBVCDJFKTYNHTC-UHFFFAOYSA-N 491.363 3.734 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(C)c(C)c1 409389813 OSSQELUOLGHLCZ-UHFFFAOYSA-N 481.574 3.553 0 40 JHAB O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cnc2nc(O)nc(O)c2c1 506135968 IHXSIPPGUFPRKM-QGZVFWFLSA-N 480.406 3.851 0 40 JHAB COc1ccc(C(C)C)cc1CN1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1 643564781 FUGYGNLLLYTTNW-SFTDATJTSA-N 473.658 3.611 0 40 JHAB CN1CCCN(C(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)CC1 643584123 UHHVWNRMAXBGLR-UHFFFAOYSA-N 463.626 3.560 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1nc3ccccc3n1C)CC2 1549174666 OPEXCVXNAAHKSG-RUZDIDTESA-N 473.621 3.644 0 40 JHAB O=C1CN(CC(=O)N2Cc3ccccc3[C@H](c3ccccc3)C2)CCN1Cc1cccc(F)c1 1615056522 ZVAPAOXFETYTPP-SANMLTNESA-N 457.549 3.644 0 40 JHAB CN1CCC(CC(=O)N2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)CC1 2037949732 WKUDHIOOTHJWEI-UHFFFAOYSA-N 455.643 3.591 0 40 JHAB FC(F)(Cl)Oc1ccc(Nc2nc(NCc3ccco3)nc(N3CCOCC3)n2)cc1 720611 NRYNTXGGEDHNIV-UHFFFAOYSA-N 452.849 3.825 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n2CC)cc1 920656 BMWJOYPMJFFIIC-QZTJIDSGSA-N 493.699 3.877 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCCC1)C1CCCC1)OCO3 1375774 SYESBMVUOXKICB-UHFFFAOYSA-N 450.543 3.693 0 40 JHAB COc1cc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc(OC)c1OC 1439191 YDGIIUFMEYNUEB-AUWJEWJLSA-N 465.243 3.662 0 40 JHAB Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2136786 PAJYZTOAWHRLFC-BUXKBTBVSA-N 484.892 3.521 0 40 JHAB biogenic CCN1CCN(c2ncnc3c2sc2nc(N4CCCC4)c4c(c23)CC(C)(C)OC4)CC1 2343785 XXGSJXNGAWSSIL-UHFFFAOYSA-N 452.628 3.833 0 40 JHAB COc1cccc(-n2c(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 3477909 KQEGQRCTBRVXGK-MRXNPFEDSA-N 489.553 3.920 0 40 JHAB O=C1N[C@@H]2CCN(C(=O)COc3ccccc3)[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 4278032 SZQJSJVCUMRAGZ-VWNXMTODSA-N 457.486 3.584 0 40 JHAB biogenic,in-vitro COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccco3)c2)cc(C(=O)OC)c1 6088711 UDRFWQFZIHPYGQ-UHFFFAOYSA-N 492.893 3.559 0 40 JHAB Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)cc21 8596109 WSVHXQQBSBXOKR-UHFFFAOYSA-N 477.561 3.837 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O 8738527 YDBSSKJJBVKTAB-UUXHPUJUSA-N 460.575 3.859 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1 8751637 JSRRHACLJHOEAU-FCHUYYIVSA-N 478.998 3.682 0 40 JHAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)N[C@H](c1ccccc1)c1cccs1 8768777 ZVYJZGMIZPGZBU-OAQYLSRUSA-N 453.568 3.781 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(F)cc3)s2)cc1 8823494 GLKWGPMQUXZDGZ-UHFFFAOYSA-N 459.528 3.548 0 40 JHAB O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8896934 YVAORLSJGZXRHR-INIZCTEOSA-N 485.324 3.974 0 40 JHAB CC(C)C[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 8994524 CXOIAIBSUNQVID-SFTDATJTSA-N 491.548 3.512 0 40 JHAB biogenic O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(CCc1ccccc1)Cc1cccs1 9056661 VCAXKLMGKXLTCM-UHFFFAOYSA-N 470.616 3.654 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9126085 DJNQKZSCELDVHG-UHFFFAOYSA-N 466.563 3.655 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 9139787 SQJNDKJWERNYIX-UHFFFAOYSA-N 494.573 3.934 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12 9381522 HAAQJGABCRXNNL-UHFFFAOYSA-N 451.479 3.944 0 40 JHAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)o1 9448262 XJLARTHDWCFZHC-JTQLQIEISA-N 462.528 3.729 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(C(F)(F)F)c2)c1 9463230 IZDDCIJAOYBLKT-UHFFFAOYSA-N 485.528 3.825 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N(C)CC(=O)NCc1ccco1 9465370 RFCJQUWJFFEADY-MDZDMXLPSA-N 461.349 3.928 0 40 JHAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N4C[C@H](C)O[C@@H](C)C4)ccc3c2=O)cc1 9485931 WITKUJNKWSKRJG-HOTGVXAUSA-N 453.491 3.917 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1 9487276 YCICXRMOFKNQDB-UHFFFAOYSA-N 497.968 3.610 0 40 JHAB Cc1ccccc1Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 9519051 RPOQPDYDYXBRLT-OAHLLOKOSA-N 494.393 3.804 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc1 9646514 BFUBOUOBOXZDLY-UHFFFAOYSA-N 475.368 3.997 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)nn1 9650653 WUKRVWMZQADEAH-UHFFFAOYSA-N 487.481 3.637 0 40 JHAB Cc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5c(C)noc5C)CC4)c23)cc1 9751706 XIZVFFATAPKPIU-UHFFFAOYSA-N 469.592 3.782 0 40 JHAB COc1ccc(NC(=O)COc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1Cl 9764408 IYFQLMGXPCTFBE-UHFFFAOYSA-N 497.935 3.557 0 40 JHAB C[C@H](Sc1nc(Nc2ccccc2Cl)c2ccccc2n1)C(=O)N[C@H]1CCS(=O)(=O)C1 9871050 JMQIQXPKHJNNKP-KBPBESRZSA-N 477.011 3.811 0 40 JHAB COc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 10219280 SHJIDJDDKQVMPD-UHFFFAOYSA-N 467.366 3.994 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 11467287 QFFHVQHPFSVPFU-OAHLLOKOSA-N 450.944 3.617 0 40 JHAB CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2[C@@H](C)CCC[C@H]2C)cc1 12417713 WFFGPQLYQCAKDY-HDICACEKSA-N 457.596 3.569 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487345 DCTIYRKZSZARQS-DEOSSOPVSA-N 475.476 3.832 0 40 JHAB CC1CCN(c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 12560924 NELOZKWJVUZBIJ-UHFFFAOYSA-N 463.625 3.508 0 40 JHAB O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc(Br)cc1 12563255 RRNHAJSGYQGVJU-YQMDMEMYSA-N 480.314 3.800 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12711132 AHFDJYBTLHQISK-KOSHJBKYSA-N 458.566 3.701 0 40 JHAB CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c1C 12732240 FREUQLYXKDKHSM-UHFFFAOYSA-N 488.835 3.687 0 40 JHAB C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 12750581 COPPMXIHTGQGGM-KRWDZBQOSA-N 482.675 3.871 0 40 JHAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 12769955 UBKFEYLWYKGUAI-BSEYFRJRSA-N 484.528 3.748 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)C2=O)cc1OC 12805694 IPWYHWZXLFJKFX-JYFHCDHNSA-N 493.585 3.747 0 40 JHAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1 12883484 OIEBRVWYFHVQEY-UHFFFAOYSA-N 482.577 3.732 0 40 JHAB Cc1ccc(NC(=O)C2(CC(=O)NC(C)C)CCCC2)cc1S(=O)(=O)N1CCCCCC1 12903933 YVHTYGVSFZFACZ-UHFFFAOYSA-N 463.644 3.973 0 40 JHAB COc1ccc(-c2nc(C(=O)NCC(=O)Nc3ccccc3Br)cs2)cc1OC 12927119 VPVUFBCYWQHYHP-UHFFFAOYSA-N 476.352 3.958 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)N2CCCCC2)cc1 13128535 FDKYNXPFUJETHC-RUZDIDTESA-N 497.617 3.724 0 40 JHAB O=S(=O)(c1cccs1)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)CC1 13130204 QPKUNMMWSFZXGQ-UHFFFAOYSA-N 483.644 3.814 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1Cl 13567121 YULPFEHBKRQDRT-HNNXBMFYSA-N 480.970 3.549 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2ccc(F)cc2)cc1OC 13669140 OLZPYNYYCDDLNE-UHFFFAOYSA-N 470.522 3.628 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2)cc1 14080208 CNZAUKRSXDKLGY-UHFFFAOYSA-N 488.610 3.593 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 14867738 UDDRPXDGBJHJTA-UHFFFAOYSA-N 485.631 3.660 0 40 JHAB Cc1ccc(NCC(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 15123511 YPEUWUILQVYTLK-UHFFFAOYSA-N 466.401 3.983 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16000384 JCIZSPTVSDDPDB-QUMGSSFMSA-N 479.536 3.845 0 40 JHAB CCc1ccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 16161982 YJOWZPNSGRMULW-UHFFFAOYSA-N 467.513 3.996 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3c(F)cccc3F)c12 16992939 RMAOHDCCWOCXAK-QGZVFWFLSA-N 496.539 3.975 0 40 JHAB CCOC(=O)Cc1cc(OC)c(OC)cc1/C(Cl)=C(/CO)c1ccc(OC)c(OC)c1 17176457 NWVAUIAOCCEITI-HAVVHWLPSA-N 450.915 3.926 0 40 JHAB COc1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc1OC 18200970 GNJGPFGKDDYGSR-OAQYLSRUSA-N 490.537 3.671 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(Cl)cc(Cl)c2)cc1 20236066 GAMXKSSAAPCMQB-SFHVURJKSA-N 457.379 3.792 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20442100 GDLCVZWRNVREOI-NDBXHCKUSA-N 479.492 3.569 0 40 JHAB COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)CC1 20463270 KNCARRJEONCNIO-SFTDATJTSA-N 459.631 3.583 0 40 JHAB biogenic,in-vitro COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1 20892085 PQDQTDWLCDTLFL-QHCPKHFHSA-N 472.501 3.721 0 40 JHAB CC[C@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 21634585 ATVZCRTVCLVUGU-HKUYNNGSSA-N 478.545 3.828 0 40 JHAB CCC(=O)N(c1nnc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)s1)C1CC1 23139170 FCJSGUCNQITMMB-UHFFFAOYSA-N 478.600 3.656 0 40 JHAB C[C@@]12CCC(=O)N1[C@@H](C(=O)NCc1cn(-c3ccccc3)nc1-c1ccc(F)cc1)CS2 26319951 CSUMCKQEQMKRIW-HYBUGGRVSA-N 450.539 3.749 0 40 JHAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1ccccc1F)[C@H]1CCS(=O)(=O)C1 28251363 IGWRGFJUBKWCSU-HNNXBMFYSA-N 494.338 3.524 0 40 JHAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc21 29796812 GELGHNWSNVWJIP-HXUWFJFHSA-N 475.522 3.812 0 40 JHAB CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCCc2ccccc21 32555069 WAUGBFIJLNKWHW-DVECYGJZSA-N 457.477 3.591 0 40 JHAB Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 32797473 WDBZTTNVSQEOFZ-GOSISDBHSA-N 465.955 3.507 0 40 JHAB CCN(CC)C(=O)N1CCC[C@H](C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C1 32913283 NRNVOQWUCNTITL-IBGZPJMESA-N 454.537 3.523 0 40 JHAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 32995882 IIWQFQMFWAXZLA-FQEVSTJZSA-N 498.988 3.657 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 33689607 ZJVXVNKOJCQOMM-OAQYLSRUSA-N 497.621 3.624 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)cc1 35371826 YTEPHTHXGMNNNS-UHFFFAOYSA-N 455.474 3.792 0 40 JHAB CCOc1cccc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5F)c(=O)[nH]c4c3)n2)c1 38487729 WVBDHHUPXFZHPP-UHFFFAOYSA-N 458.449 3.993 0 40 JHAB O=S(=O)(c1ccc(N2CCCCCC2)c(NC(=S)NCc2cccs2)c1)N1CCOCC1 40017141 ARFWMZXFPYQMHT-UHFFFAOYSA-N 494.708 3.636 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c1 40158593 KAIDZZOVLMITDB-QFIPXVFZSA-N 481.574 3.805 0 40 JHAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 49574760 GZTPSNIABKRAEH-ABVOBTCJSA-N 485.650 3.917 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c2ccccc21 49590309 HGSCKEMFDOMHDZ-WOJBJXKFSA-N 452.576 3.654 0 40 JHAB O=C1c2ccc(N3CCOCC3)c3c(N4CCOCC4)ccc(c23)C(=O)N1c1ccc(Cl)cc1 59484536 QPIXFJAXHGSTQX-UHFFFAOYSA-N 477.948 3.967 0 40 JHAB O=C(Oc1ccc(-n2cnnn2)cc1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 62587485 SSRUJMJIWPBSSJ-UHFFFAOYSA-N 474.484 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C)cc3C)Oc3ccccc32)cc1 64986233 OREOYHYDNRZKFM-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(C)ccc2C)c(=O)c2sccc21 67218244 RHBZUYASXOGCJQ-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)NCCC3=CCCCC3)nc(O)c2C1 67291275 JTHRGWMJYBLYKM-UHFFFAOYSA-N 468.623 3.848 0 40 JHAB Cc1cc(C)n(-c2cc(N3CCC[C@@H](C(=O)NCCc4csc(-c5ccccc5)n4)C3)ncn2)n1 70656087 HENPQUYETYAGIK-OAQYLSRUSA-N 487.633 3.978 0 40 JHAB COc1ccc(OC)c([C@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccccc4Cl)cnn32)c1 102820753 SWWPNXRTRDNWPS-GOSISDBHSA-N 454.870 3.789 0 40 JHAB CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]2[C@H]2CCCN21 102884932 LVJWWMCVUALAEJ-CXLKWVGHSA-N 479.964 3.651 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222430897 MMSWXKORGWRUMO-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCc2cc(Br)ccc21 222749117 IMNXSUSGENKFPU-UHFFFAOYSA-N 493.423 3.982 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)s1)c1ccc(Cl)cc1 223078198 NWCFTWXKYPRRHE-UHFFFAOYSA-N 498.417 3.608 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223232751 YUYOOUCUTIOBLI-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 223443938 KNLVSJDTQCGBDP-LBPRGKRZSA-N 466.972 3.660 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224363851 CKXAPVSDODHDFU-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)c1C 224539516 SEONAXPSUIIWGX-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(CN2CCOCC2)cc1 224561799 IULVMESWEZQZCQ-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccccc1Cl 224725607 BPJGJYINKKDKEC-UHFFFAOYSA-N 457.364 3.917 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 225065259 NSLXBWVPDRGJCQ-SFTDATJTSA-N 487.666 3.655 0 40 JHAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)s1 225268179 BBBBHNBXUQNCAI-UHFFFAOYSA-N 475.061 3.874 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)s2)c1 225444188 CLKFRUQNQMWRJI-UHFFFAOYSA-N 456.593 3.742 0 40 JHAB CSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)s1 225607072 QAJMMANIJCKLBN-UHFFFAOYSA-N 458.656 3.799 0 40 JHAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225687006 PHPABPLRHIGSTI-NRFANRHFSA-N 487.666 3.560 0 40 JHAB COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)cc1OC 225826316 QWGHMOGIGPJZEC-UHFFFAOYSA-N 456.930 3.689 0 40 JHAB CCCOc1ccc(-c2nc3sc(=Cc4ccc(OCC)c(OCC)c4)c(=O)n3n2)cc1 254569588 SOCVEXZCLGDZAM-UHFFFAOYSA-N 451.548 3.952 0 40 JHAB CCCC[C@H](NC(=O)COc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC)C(=O)O 256028110 UKPNDKDXPYVGBJ-KRWDZBQOSA-N 458.536 3.926 0 40 JHAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c1 257290977 QFCAIWAZOKNUFW-AREMUKBSSA-N 465.525 3.970 0 40 JHAB CNC(=O)c1sc2ncccc2c1[C@H]1CN(Cc2cn(C)c3cc(OC)ccc23)CCO1 257319467 VSRGRSZURGQVFF-HXUWFJFHSA-N 450.564 3.730 0 40 JHAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2cccc3[nH]ccc23)CCO1)N1CCOCC1 257343886 ZUTMFECYSMFYTJ-SANMLTNESA-N 483.996 3.720 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 260740751 MTEZYBSZCTYQCR-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 260899842 QILUAJYWDTVWIQ-GOSISDBHSA-N 494.057 3.805 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 260900102 UUPDPGDKRHLGLM-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1cccc(-n2nccc2-c2nc(C(=O)NCc3cc(OC)ccc3OC)c3cnccn23)c1 306131273 JZUOKIGPNWDSDF-UHFFFAOYSA-N 484.516 3.538 0 40 JHAB CN(c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1)S(C)(=O)=O 408546108 CGJDEYFAACJIGD-HSZRJFAPSA-N 485.587 3.702 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(I)cc1 408552284 LGYKFLHXWAVWSA-CYBMUJFWSA-N 480.327 3.750 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N1c2cccc3cccc(c23)S1(=O)=O 408616305 GCJUXBXOJMNRGO-HNNXBMFYSA-N 451.548 3.904 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)C)c(=O)n2[C@H]1c1cccs1 408768410 ISCBBIOWEMCACJ-FNGUVFISSA-N 498.626 3.656 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409031955 BTKHGMMHDYGOMX-IGSWSUAKSA-N 492.597 3.594 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409031957 BTKHGMMHDYGOMX-YMSBRDKKSA-N 492.597 3.594 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 409110183 TYCNIJRPKVNILU-UHFFFAOYSA-N 472.348 3.621 0 40 JHAB Cc1c(C)n(C[C@H](O)CN(CCCO)Cc2cccc(OCc3nccn3C)c2)c2ccccc12 585269803 KHEGLZRQGNDXLO-XMMPIXPASA-N 476.621 3.816 0 40 JHAB Cn1cnc(CN2CCO[C@]3(CCCCc4ccccc4OCCN(Cc4ccccc4)C3=O)C2)c1 643559430 WIAVTYXRJCYPCX-GDLZYMKVSA-N 488.632 3.825 0 40 JHAB COc1ccccc1NC(=S)NC(=S)C(=S)NC(=S)Nc1ccccc1OC 1681388 TWPVSXMYRPKSIH-UHFFFAOYSA-N 450.636 3.632 0 40 JHAB CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1cccc(F)c1 3125412 RCRPJXCYOZWBEK-UHFFFAOYSA-N 485.404 3.970 0 40 JHAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 3263562 WDAXSBNIHJWPNA-UHFFFAOYSA-N 451.862 3.773 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1Cc1ccco1 3286586 IBVJSFBXNAFEJH-UHFFFAOYSA-N 476.514 3.901 0 40 JHAB CCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc(Cl)c1OC 3443699 BXDNBENJXSHGNN-OWNNVSBGSA-N 461.898 3.737 0 40 JHAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3542539 AOFPPTJSLHJIFK-UHFFFAOYSA-N 478.592 3.538 0 40 JHAB CC(C)C[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 5023331 GFHCAHUZQJBAMZ-RTWAWAEBSA-N 458.580 3.830 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2C)c1 6143012 OPCOVCMFSNZDCP-UHFFFAOYSA-N 456.597 3.681 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)CC2)cc1 6161808 XMTVFSJMVFZNMA-UHFFFAOYSA-N 498.996 3.505 0 40 JHAB CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cc(C)ccc1OC 6500958 MXGNSYDSGBAIGV-SFHVURJKSA-N 482.585 3.675 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc1 8591961 PGOWZQMVKFFNJM-NRFANRHFSA-N 461.474 3.741 0 40 JHAB CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 8720734 HZIDADHJMFRORF-UHFFFAOYSA-N 499.658 3.820 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 8727668 KPBISDBMCZXAKV-FYSMJZIKSA-N 469.563 3.553 0 40 JHAB CCn1c(CSc2nnc(-c3ccncc3)n2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8861483 JMWMTRHXBSFRBI-UHFFFAOYSA-N 497.650 3.714 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1 9114228 QBOSQMMIKQBYKJ-UHFFFAOYSA-N 453.919 3.876 0 40 JHAB COCCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(Cl)cc1Cl 9128834 IVHMSNJCUUGFDZ-UHFFFAOYSA-N 497.784 3.841 0 40 JHAB O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9315894 XPKIFLMGABEVES-UHFFFAOYSA-N 468.906 3.944 0 40 JHAB CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)ccn3n2)cc1 9319666 SWNYOFUGCFGOSP-UHFFFAOYSA-N 460.490 3.709 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc(CC(=O)Nc4ccc(C)cc4C)n3C)sc2c1 9328735 YEERDRDJKPWYFX-UHFFFAOYSA-N 496.618 3.962 0 40 JHAB Cn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc2C1 9328992 NUWVEXBGDHTLCP-UHFFFAOYSA-N 469.998 3.717 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)cs2)cc1 9467120 KECZULSVIWHGFT-UHFFFAOYSA-N 474.542 3.646 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 9471026 UUWVZSVYTKEJSH-UHFFFAOYSA-N 471.623 3.612 0 40 JHAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)c1 9471169 IPENKVUSBAHNMY-UHFFFAOYSA-N 496.633 3.606 0 40 JHAB COC(=O)c1ccccc1N(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9515875 HWRXETUTGDRVBX-UHFFFAOYSA-N 464.971 3.968 0 40 JHAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9579929 NDMMIZSEAWEKIE-UHFFFAOYSA-N 487.603 3.585 0 40 JHAB Cc1ccc(C)c(OCCCSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1 9666798 DFDXHJZIZOUDAA-UHFFFAOYSA-N 489.619 3.936 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)cc2C1=O 9883666 MXWSZKQTUKVKCO-GFCCVEGCSA-N 479.316 3.810 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 10447629 GBSLMPFHWUADJM-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccc(C(=O)OCC)c3)cc2)CC1=O 10462138 ZUUIUNFTTVHJBH-IBGZPJMESA-N 451.523 3.703 0 40 JHAB COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)CC(c1ccccc1)c1ccccc1)C2 10705224 LXLJSUWJWYLOTD-UHFFFAOYSA-N 478.614 3.722 0 40 JHAB O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1 11758618 HLEWLOSURLGQRE-UHFFFAOYSA-N 464.404 3.979 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 12478034 DNFDSBVRQORCJW-QFIPXVFZSA-N 476.537 3.832 0 40 JHAB CCN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12555530 SJQXRHQFBVEIKB-IBGZPJMESA-N 464.563 3.815 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1 12602730 XVFLASZATIUEEO-UHFFFAOYSA-N 485.606 3.635 0 40 JHAB CCOc1ccc(CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1OC 12607935 JNYHHANUTHPUPL-UHFFFAOYSA-N 471.579 3.847 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NCC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)c1 12608420 USVKDLXNIRUAHR-UHFFFAOYSA-N 491.500 3.571 0 40 JHAB CC(C)[C@@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)C(=O)NC(N)=O 12801156 WPJMSICVFCUSSK-GOSISDBHSA-N 470.620 3.697 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)cc1 12992693 JVEYAAUQMLVDFT-UHFFFAOYSA-N 488.997 3.633 0 40 JHAB CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cs2)cc1 12997483 PTHAWRNEGSCRCY-UHFFFAOYSA-N 455.605 3.828 0 40 JHAB C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 13041338 CILLHTLIMSXEFW-MRXNPFEDSA-N 498.605 3.858 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 13117171 FMNVVUCGOHEFEC-QGZVFWFLSA-N 470.558 3.598 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)c1 13506252 XUIQOSMKDRWBQB-DEOSSOPVSA-N 495.601 3.908 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 13507373 PZGVXNRKICIYFA-RUZDIDTESA-N 474.561 3.855 0 40 JHAB CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1 13648783 FRDGQMZQEKOURE-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)CC1 13670779 YRSHHQDPBISVKE-UHFFFAOYSA-N 464.971 3.783 0 40 JHAB CCCCCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 14155478 YETCNISAVALKJG-UHFFFAOYSA-N 454.976 3.859 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1nc(Cc2ccc(OC)cc2)n(-n2cccc2)c1=S 16777966 QHGMDJAMYUGQSK-UHFFFAOYSA-N 491.573 3.942 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccccc4OC)c3N)n2)cc1 16954849 MVKWDYAIZCSRHR-UHFFFAOYSA-N 466.523 3.560 0 40 JHAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2c(F)cccc2Cl)c1 17135594 OEFYCYUAGNQQBM-UHFFFAOYSA-N 457.918 3.628 0 40 JHAB COc1ccc([C@H](CC(=O)NCc2ccccc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936203 QASGRVHFYSNGTD-QHCPKHFHSA-N 468.575 3.772 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004767 AKAYITGAYLOFEK-HSZRJFAPSA-N 466.603 3.826 0 40 JHAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308891 SNOIIHZHSIHALT-XMMPIXPASA-N 462.546 3.768 0 40 JHAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20451294 AKFCIRUPPRYXDU-UHFFFAOYSA-N 497.430 3.879 0 40 JHAB COc1ccc(CC(=O)N[C@H]2C[C@@H](c3nc(-c4ccc(OC(F)(F)F)cc4)no3)N(C)C2)cc1 20464074 GTAIOMIFEQROHV-LPHOPBHVSA-N 476.455 3.748 0 40 JHAB biogenic,in-vitro CCOc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)CC2)cc1 21476551 MAUYBQMYOZPGSF-UHFFFAOYSA-N 499.658 3.583 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4Cl)o3)CC2)cc1OC 21835162 VPLZNHMTIREZJW-UHFFFAOYSA-N 490.965 3.764 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cnc2ccccc2n1 21889938 ARNSCDDDBWRUEV-UHFFFAOYSA-N 455.584 3.759 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 22231424 IOHGCWOVEMCIIR-IBGZPJMESA-N 498.601 3.926 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)CCc3nc(-c4ccncc4)no3)n2)cc1 22239355 ZVLXQKBSKBSNGZ-UHFFFAOYSA-N 462.510 3.652 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)NCCc3ccc(Cl)cc3Cl)CC2)c1C 22790494 GJKHYJNQJDQCTD-UHFFFAOYSA-N 477.436 3.525 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23160272 XXBKGKKOYNSDSR-IBGZPJMESA-N 476.961 3.811 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)N[C@@](C)(c3ccco3)C1=O)CC2 23967619 YJZDCXLTNMCWIF-OZXSUGGESA-N 461.518 3.669 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SC[C@H](O)COc4ccccc4F)nnc23)c1 24095987 SMWWXOIOTYQCOA-QGZVFWFLSA-N 492.532 3.713 0 40 JHAB CC(C)(C)OC(=O)NC1(CNC(=O)Cc2csc(N3CCCC3=O)n2)CCCCCC1 24494921 KMWLAAZHEKRLGM-UHFFFAOYSA-N 450.605 3.546 0 40 JHAB O=C1CN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c2ccccc2N1 26109794 CHCXHNSLRYYWSK-AWEZNQCLSA-N 482.389 3.521 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 28875607 NDOBJERWFUKIGY-UHFFFAOYSA-N 462.015 3.785 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCCC4)sc32)c1 32615285 IFQDOJJEBAIPBE-UHFFFAOYSA-N 473.558 3.962 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)[C@@H]1c1ccc(OC)cc1 32747374 WLMVUBAJBRMZEI-RDPSFJRHSA-N 483.952 3.790 0 40 JHAB CCOC(=O)c1sc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1C 32810316 XYQHVILANFMHFE-UHFFFAOYSA-N 492.575 3.664 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)c2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C 32922112 VICHNZYXOVGDIF-INIZCTEOSA-N 462.531 3.792 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1 33724865 JIKLFALJXDVZRT-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 34858768 YLVBBJIYRSQDDG-VWLOTQADSA-N 497.592 3.829 0 40 JHAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc1)C2=O 34872530 XQIBUZGAKNIISD-KSZLIROESA-N 483.590 3.570 0 40 JHAB COC(=O)c1ccccc1-n1c(=O)c2ccccc2n(Cc2nc(-c3ccc(Cl)cc3)no2)c1=O 38655428 JDUSMATUHSYLQA-UHFFFAOYSA-N 488.887 3.691 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cc(F)cc4c3OCOC4)CC2)cc1 40089961 NPWCETWPDAZMSQ-UHFFFAOYSA-N 490.597 3.875 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccc(Sc3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 41155222 SJIKAULTOCSGOK-KRWDZBQOSA-N 493.628 3.817 0 40 JHAB O=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 44900961 YFORKKFAPQHLEK-UHFFFAOYSA-N 468.591 3.556 0 40 JHAB COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN(CC(C)(C)N2CCN(C)CC2)C4)cc1 57312307 PNSPLLQTXQMBDM-UHFFFAOYSA-N 477.605 3.955 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)CC2=O)cc1 67245026 FOFJGDNOXUKGMW-HXUWFJFHSA-N 453.970 3.556 0 40 JHAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(C5CCCCC5)CC4)ccn3n2)cc1C 67262264 HBLDNLHEIOWYFW-UHFFFAOYSA-N 461.610 3.647 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102762428 WUNNJFWYEKBKLU-ZFGGDYGUSA-N 478.476 3.903 0 40 JHAB 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3.688 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 225557584 KPIUFCJUWBMWEJ-LBPRGKRZSA-N 461.034 3.731 0 40 JHAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(Cc2ccccc2)CC1 225820291 UBGZZZOUVUUACN-UHFFFAOYSA-N 455.356 3.776 0 40 JHAB COc1ccc(CN(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 226052880 UDSOFCLWSYWWTJ-UHFFFAOYSA-N 496.629 3.904 0 40 JHAB CC1(C)O[C@@H]2O[C@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O1 245253828 GVKXHENFQCEZRB-NRWDCXGPSA-N 462.542 3.593 0 40 JHAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@]4(O)CCCC[C@@H]4[C@H]3c3ccc(OC)cc3)ccc21 257263499 LQEHBTMPGGIYPU-FZBZCGEPSA-N 479.577 3.930 0 40 JHAB COc1ccc(C2(C(=O)N3CC[C@@]4(C3)CN(c3ccc(F)cc3)C(=O)CO4)CCCC2)cc1 257269090 MONDGBUJJXNGSU-RUZDIDTESA-N 452.526 3.681 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@H](Cc3ccc4ncccc4c3)C2)nc(C2(C)CCN(C)CC2)n1 257344850 ZYWRMJOQFXILDC-JOCHJYFZSA-N 473.621 3.648 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC[C@H]2CCCO2)n1 260720828 UQJFJBGSWALVTE-RBBKRZOGSA-N 495.697 3.647 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1 260746149 QIMBKXZIBZXQTA-HSZRJFAPSA-N 450.560 3.885 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(C)(=O)=O 260762299 HGTAGNQAJFCHST-CYBMUJFWSA-N 480.999 3.969 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)cc1C(C)C 260917382 DCYFDQGKQNEZLC-GAJHUEQPSA-N 460.596 3.840 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 261060428 NTCKTJFCFKEGHO-GOSISDBHSA-N 494.057 3.601 0 40 JHAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408598028 YXMNUUZSLKDQOX-JZLODUJNSA-N 482.433 3.518 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408617495 BHZZXPZXBSXNCZ-UHFFFAOYSA-N 474.579 3.752 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2C)cc1C 408622811 RKMXOMDEQHASAA-UHFFFAOYSA-N 478.574 3.855 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]21 408645143 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CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Cl 9335176 NJMBPUVFGXZRFF-UHFFFAOYSA-N 483.030 3.612 0 40 JHAB C[C@@H](c1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)n1-c1ccc(F)cc1)N(C)C 9377646 XGBQDVZHWULJHI-AWEZNQCLSA-N 465.562 3.832 0 40 JHAB COc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)ccc1OCC(=O)Nc1ccc(F)cc1 9487444 XOKNYRKFFXOZOE-HSZRJFAPSA-N 477.536 3.856 0 40 JHAB C[C@H](Sc1nnc2ccccn12)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9492641 UKTPLKKAXUYFRR-ZDUSSCGKSA-N 451.474 3.704 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccccc3F)ccc2N2CCOCC2)cc1 9540007 FFRZGUJMSQLGHS-UHFFFAOYSA-N 499.564 3.653 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)NCc1ccc(OC)cc1 9541196 VPPFWAIQAWQQPO-UHFFFAOYSA-N 467.595 3.513 0 40 JHAB COc1ccc(CCNC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 9637884 BTOGDWGNZLQYSM-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COc1cc(/C=C(/C(=O)N(C)CCc2ccc(OC)c(OC)c2)n2ccccc2=O)cc(OC)c1 9678612 RZYLLQCCMFUBOD-KQWNVCNZSA-N 478.545 3.582 0 40 JHAB O=C(CSc1nccn1-c1cccc(F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 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3.839 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@@H]1CC(=O)N1CCN(c2ccccc2F)CC1 12564826 FFRASDZKNJLBRG-GOSISDBHSA-N 453.461 3.996 0 40 JHAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2nc(N3CCOCC3)sc2c1 12581525 PNJXYOAESZEGLR-UHFFFAOYSA-N 467.547 3.896 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c1 12587634 ZGCDJSSMQIMNCZ-XMMPIXPASA-N 484.622 3.686 0 40 JHAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCC2CCCCC2)CC1 12597998 OBZZCRUHOXXTCW-UHFFFAOYSA-N 476.687 3.912 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H](C)c1ccccc1)n2CC 12602535 FDHFEZZOSGHINE-SFHVURJKSA-N 456.612 3.897 0 40 JHAB C[C@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12607056 HDWHSZSLWGXDJJ-LBPRGKRZSA-N 491.664 3.522 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCSc4c(F)cccc43)cc2)C[C@@H](C)O1 12621913 BOUGTJLXGJYSAL-STXHMFSFSA-N 464.584 3.591 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)N1CCc3ccccc3C1)CC2 12772016 KVVHGUOKLVPYRP-SANMLTNESA-N 464.587 3.954 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12775800 GNDAXGQDCFQMHY-UHFFFAOYSA-N 453.568 3.564 0 40 JHAB Cc1cc(=O)n2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)sc2n1 12791137 VPPAPRNUFHBEOC-HNNXBMFYSA-N 474.999 3.843 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1cccc(C)c1 12820786 AULFYXQOOGMJQY-AWEZNQCLSA-N 458.609 3.953 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12825372 KZOYSEDTQMNVET-NSHDSACASA-N 478.345 3.848 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 12905743 MMQNKDPREMQUAD-QHCPKHFHSA-N 472.607 3.777 0 40 JHAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccnn1C1CCCC1 13120790 JTAFHTCDDHNRCM-UHFFFAOYSA-N 456.900 3.826 0 40 JHAB CCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCCC2)cc1 13149994 BFKYVPRAGHHEJF-UHFFFAOYSA-N 465.641 3.681 0 40 JHAB Cc1cc2cc(CN(CCCO)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2cc1C 13498957 WRLJPUZVLLHRFQ-SANMLTNESA-N 488.636 3.956 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506089 CHLLYFNJXGFATO-XMMPIXPASA-N 479.602 3.942 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 13507237 VFQKNKSMQGBYRT-XMMPIXPASA-N 460.534 3.546 0 40 JHAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507971 DWMBEEPHEBFVDJ-JYFHCDHNSA-N 495.620 3.770 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)cc3OC)C2)cc1Cl 13567112 PIKCJVLREJWVLA-OAHLLOKOSA-N 482.986 3.795 0 40 JHAB COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)C[C@H](Sc4cccc(N)c4)C3=O)cc2)c1 13576412 LQQIDQNCTOHRLP-QHCPKHFHSA-N 490.537 3.741 0 40 JHAB Cc1ccc(N(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 13943517 PQHZPZSEKWEJLV-UHFFFAOYSA-N 483.556 3.909 0 40 JHAB CCn1cc([C@H]2[C@H](C(=O)Nc3ccccc3C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2C)cn1 13960876 QJDUAGKOJBWBGG-HLPJKERBSA-N 488.588 3.837 0 40 JHAB COc1ccccc1CCNC(=O)[C@H](C)SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 14255550 VWTLQRDDTVZUDR-AWEZNQCLSA-N 457.621 3.853 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 16038367 RDVLWBORXLQKOC-POTDNYQPSA-N 493.519 3.659 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)c2)cc1 16109184 KCGJBIHDLNERSH-KRWDZBQOSA-N 472.588 3.690 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCC[C@@H](C)C3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992805 MUPKSMRLCLNUQX-VQIMIIECSA-N 482.606 3.647 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1 17308082 JYLIRMJEDTVODU-UHFFFAOYSA-N 467.595 3.747 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 19855607 GPXOBDHDKXKXRC-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1C 20008547 BWIQKWHBRJWXAI-HSZRJFAPSA-N 452.576 3.518 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 20035890 UPBGYIHRKLCFJP-NRFANRHFSA-N 460.987 3.695 0 40 JHAB CCCCN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 20644044 DALITDJYFXCYJY-UHFFFAOYSA-N 459.015 3.849 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)c2)cc1 22201136 JOCABHFNPNWXLO-RUZDIDTESA-N 479.602 3.599 0 40 JHAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1OCC 22520058 JDZWIUVKVXBQSS-INIZCTEOSA-N 462.568 3.659 0 40 JHAB Cc1cc(O)c([C@@H](c2ccncc2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 22698360 GDHAIEMYEXGPEW-AREMUKBSSA-N 474.536 3.949 0 40 JHAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1cc2c(cc1Br)OCCO2 22730402 NPSNYNDYCYEYCL-UHFFFAOYSA-N 482.762 3.761 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)cc1 22901456 CWDKBQAGUDJAGI-UHFFFAOYSA-N 479.562 3.940 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2ccccc2Br)ccc1C 23200197 RACVWYRMISCACM-UHFFFAOYSA-N 455.374 3.806 0 40 JHAB CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2)CC1 23228123 NOCYWZRSGRKAGR-ULCRDSCMSA-N 450.627 3.584 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NCC(C)(C)N3CCOCC3)nnc2-c2ccccc2)cc1 24757977 HJCGGNZQFCGYIU-UHFFFAOYSA-N 465.623 3.562 0 40 JHAB COC(=O)C[C@H](NC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1cccs1 25084909 YPJCVBDEYRXKRC-SFHVURJKSA-N 488.587 3.900 0 40 JHAB COC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1 25609890 APKFTRXOPNBGNO-UHFFFAOYSA-N 451.473 3.694 0 40 JHAB CCOC(=O)c1c(NC(=O)Cn2cnc3sccc3c2=O)sc(C(=O)Nc2ccccc2)c1C 28376371 STUSBNQSTYMIFS-UHFFFAOYSA-N 496.570 3.896 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30872043 LBQAWTPSMCSBQP-JOCHJYFZSA-N 485.650 3.830 0 40 JHAB CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772206 WZSATTMCUDKXNP-WRALFONMSA-N 455.507 3.645 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)c2csc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1 32865809 OUINDZNQTNJFDR-UHFFFAOYSA-N 495.670 3.762 0 40 JHAB O=C1N=C(O)/C(=C\c2ccccc2I)C(=O)N1c1ccc2c(c1)OCO2 33698967 QPZYJJJVLIIORU-KPKJPENVSA-N 462.199 3.527 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1 36569452 QLEZWMBSJJAGKY-TZIWHRDSSA-N 483.366 3.614 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589592 LOUPXSSNANCQBR-QHCPKHFHSA-N 478.597 3.557 0 40 JHAB Cc1ccc2cc(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)c(=O)[nH]c2c1C 57615779 BWSSMXJBMXTYGU-DEOSSOPVSA-N 472.593 3.555 0 40 JHAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)c(Cl)c3)c2=O)ccc1F 67218791 CNDLOGOIUGONHV-UHFFFAOYSA-N 475.904 3.770 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cccc(Br)c2)c(=O)c1CCO 67300600 IAISRPYDCWXUMB-UHFFFAOYSA-N 476.758 3.808 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCCN(C(=O)Nc4ccc(Cl)cc4)CC3)CC2=O)c(F)c1 70005817 HMVDLHSUQYPAHU-QGZVFWFLSA-N 472.948 3.907 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C3=C2C(=O)OC3)cc1 71326798 HNJBRWUJXURJNR-FQEVSTJZSA-N 457.939 3.886 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccc(Cl)cc3)CC2)nc1N 71771960 VZMGDBPXBRDKFH-UHFFFAOYSA-N 494.404 3.534 0 40 JHAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 89633456 HHXZBKUNDNNLST-DEOSSOPVSA-N 485.556 3.960 0 40 JHAB Cc1cc(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)cc2oc(=O)ccc12 100906860 XTQVWDUZNAMOQA-GDJJCEENSA-N 495.531 3.671 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)/N=c2/sccn2Cc2ccc(Cl)cc2Cl)cc1 104944494 CLFWIARYHZFSKW-ZBJSNUHESA-N 470.403 3.896 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 108866489 ALMQYCRXZFJAFH-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1cccnc1 223171710 DKZUCMPBBHBXKG-IZZNHLLZSA-N 490.677 3.638 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOc1cccc(C)c1)S(=O)(=O)c1ccccc1 223489911 UTJYZJWKULNJGN-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 224060235 QWMKNMYCNGQBIS-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224081875 KZWMPZQHIYUTQF-LJQANCHMSA-N 491.629 3.558 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccc(C)cc32)cc1 224506145 JHKYBZFSMXRJEK-DEOSSOPVSA-N 484.549 3.594 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224657368 YMGLATOGWLHUCL-XMMPIXPASA-N 487.666 3.504 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1 224760899 JVIGUSGFVDTSLR-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225178643 SCYABWRDYZMYMR-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 225407271 UZVWTTOUUYCFKF-SFHVURJKSA-N 494.057 3.612 0 40 JHAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)ccc1NS(C)(=O)=O 225415201 QJXAEIBXDKFACN-RTBURBONSA-N 460.606 3.700 0 40 JHAB COCCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225901635 WBFACKOKHCNEKJ-UHFFFAOYSA-N 483.686 3.507 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4cccs4)N[C@@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 229995833 IMQQOYNXKSDBMA-YGWSKSRPSA-N 476.554 3.665 0 40 JHAB Cc1c(S(=O)(=O)c2ccc(Br)cc2)nnn1-c1ccccc1Br 253470993 AKMULTUORTWERA-UHFFFAOYSA-N 457.147 3.934 0 40 JHAB CCc1ccc2nc(O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)cc2c1 253499307 XNXAZYSOQWRUJH-URXFXBBRSA-N 461.614 3.864 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1C 260736944 JLXOWHMEJVTPIB-OAHLLOKOSA-N 481.412 3.755 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)c1cccc(C(F)(F)F)c1 408590530 HSRZESIXJJFMQN-UHFFFAOYSA-N 493.507 3.929 0 40 JHAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3Cl)CC2)c1C 408597539 XJEQHPZRKNMVEK-UHFFFAOYSA-N 494.057 3.619 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 408618340 FNWBMYUOVAPPBY-UHFFFAOYSA-N 456.923 3.841 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 408623676 YPJQMUJJGLBVBR-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1=O 408643808 RXOWXHIYXXBSLS-COPCDDAFSA-N 460.530 3.887 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 408663684 QFGFRAJQSYCNIG-SZPZYZBQSA-N 490.512 3.505 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccs1 408875234 HTTHEVQSPFGLER-QMJOVRGKSA-N 459.980 3.535 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCn1cccn1 585271143 KCZMNNVFEYMJFO-UHFFFAOYSA-N 451.567 3.685 0 40 JHAB COc1ncccc1C(=O)N1CCC2(CCCCOCCN(C)C(=O)c3ccccc3OC2)CC1 643579477 AYAUUAURXWJOHR-UHFFFAOYSA-N 481.593 3.664 0 40 JHAB C[C@H](Sc1nc(CC(=O)Nc2nnc([C@H]3CCCc4ccccc43)s2)cs1)C(N)=O 1515688502 QVSRBPXVTXMDAV-NHYWBVRUSA-N 459.622 3.610 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 1375470 XEUJCRBAXRCAJM-QFIPXVFZSA-N 480.613 3.981 0 40 JHAB CCSc1nnc(NC(=O)c2ccc(C(=O)Nc3nnc(SCC)s3)nc2)s1 2024243 VSASXLDZTIRJCK-UHFFFAOYSA-N 453.600 3.513 0 40 JHAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)c(OC)c1 2719682 HQNOZNBTDVIFSW-UHFFFAOYSA-N 455.561 3.629 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(C)[nH]c2ccccc12 3274525 AICMUQHQQKIBMZ-IBGZPJMESA-N 495.022 3.956 0 40 JHAB COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)NC2CCCCC2)C1 4236448 XGWGQIPDQVTSKY-ZWKOTPCHSA-N 479.581 3.962 0 40 JHAB biogenic,in-vitro CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)ncn4CCc3ccccc3)ccc21 8705816 WDKRSULVFLEOKB-UHFFFAOYSA-N 460.559 3.989 0 40 JHAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 8762565 QCVHGUPPSGYEME-UHFFFAOYSA-N 488.949 3.518 0 40 JHAB C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NC[C@@H]3CCCO3)C(=O)N21 8790326 SPIVHLTXIBZMJV-WCJKSRRJSA-N 458.518 3.531 0 40 JHAB biogenic COc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1 8922253 AZZGFPDDTMXUKI-UHFFFAOYSA-N 451.431 3.652 0 40 JHAB NC(=O)CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 8938602 XGQCCPFRZZQTEY-UHFFFAOYSA-N 498.004 3.609 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 8943860 POKOUTVHKRGWFD-UHFFFAOYSA-N 481.574 3.591 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 9283754 QETLUJZEQFJKLB-VQHVLOKHSA-N 457.845 3.897 0 40 JHAB CSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccc(F)c(Cl)c1 9305856 POYRIGWRVMCGIK-INIZCTEOSA-N 450.923 3.708 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@H](c3ccccc3)C2)cc1 9380875 FMOQTAZGVFYKSD-DEOSSOPVSA-N 499.614 3.997 0 40 JHAB O=C(CSc1ncccc1C(=O)OCC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2 9439162 SOVSDUMQYFZOEZ-UHFFFAOYSA-N 468.462 3.720 0 40 JHAB CCOc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1 9578458 AELYDCWYBULOTG-UHFFFAOYSA-N 490.589 3.535 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(C)cc(C)c2)c(=O)c2sccc21 9598685 LNXCLGOMUIVFGR-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 9633027 LPIDVMJOVCBAQU-UHFFFAOYSA-N 456.442 3.821 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)C1=O 9633626 JEVHLCUTYWGBRR-MHZLTWQESA-N 486.528 3.743 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)o1 9643527 RHTAVDDVAIKVEQ-UHFFFAOYSA-N 450.402 3.968 0 40 JHAB Cc1ccc(NC(=O)c2nnn(Cc3ccc(Br)cc3)c2N)c(Br)c1 9748899 IUCXJBMLOCLKSZ-UHFFFAOYSA-N 465.149 3.994 0 40 JHAB CC1CCN([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 9789883 KJECMDWNAQGSFJ-OAQYLSRUSA-N 461.653 3.736 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1 9882847 JUCUAZJLJRKEBA-UHFFFAOYSA-N 477.630 3.921 0 40 JHAB CCCCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cccc(C)c32)cc1 9925770 BDJISPXMEXKQCF-RUZDIDTESA-N 480.590 3.876 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(N3CCOCC3)n2Cc2ccccc2)c1C 9949953 VGPITJZDLRAIGB-SFHVURJKSA-N 467.595 3.674 0 40 JHAB CC[C@@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9953351 SOKKRBIKXVKCJG-LJQANCHMSA-N 472.607 3.686 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1OC 9974434 KZWWIJCHTBDFDI-AWEZNQCLSA-N 483.384 3.506 0 40 JHAB O=C(Nc1nc(-c2ccncc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187200 XUKQTHLOHHPOSJ-CYBMUJFWSA-N 454.986 3.712 0 40 JHAB CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 10214416 WSSFUJUMERPMIP-IBGZPJMESA-N 465.506 3.916 0 40 JHAB Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1C 12473926 VLNDJVVOOXQVRE-UHFFFAOYSA-N 493.614 3.929 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1OC 12525861 RQVTXSXAPNULBF-UHFFFAOYSA-N 488.537 3.925 0 40 JHAB O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 12608670 BWEDEDZCSJHCKS-UHFFFAOYSA-N 472.369 3.536 0 40 JHAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12748582 RAXPXNLVYSKNIJ-QUCCMNQESA-N 462.575 3.556 0 40 JHAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12769113 IYEOKBAYWGIKFV-UHFFFAOYSA-N 477.945 3.600 0 40 JHAB COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 12870998 LGQYJBIZJMMVRL-FQEVSTJZSA-N 458.580 3.808 0 40 JHAB COc1ccc(-c2nc(COC(=O)c3cccc(N4CCCS4(=O)=O)c3)cs2)cc1OC 12891219 TYEFAXIPFQEIDT-UHFFFAOYSA-N 474.560 3.724 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12911797 OAERLUUVPPVXQD-UHFFFAOYSA-N 463.912 3.958 0 40 JHAB CCOc1ccccc1NC(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 12925783 HPDGJCRBPVRGJE-UHFFFAOYSA-N 488.610 3.719 0 40 JHAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2F)ccc1Br 12927386 PENBZQPSJQBRMT-UHFFFAOYSA-N 453.083 3.850 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3ccccc3SC[C@]3(C)NC(=O)NC3=O)s2)cs1 12974492 VBFONERBFUTLTE-NRFANRHFSA-N 472.617 3.800 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CN[C@@H](c3ccccc3)c3cccs3)CC2)cc1 13000003 OUOGPLKXOUFCQB-SANMLTNESA-N 462.619 3.518 0 40 JHAB CCOc1ccc(CN(C)Cn2nc([C@H]3COc4ccccc4O3)n(C)c2=S)cc1OC 13072144 YZFZFPNONQNSBY-OAQYLSRUSA-N 456.568 3.960 0 40 JHAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1cccc(Cl)c1 13097582 VXOHBQGGRQDSNM-UHFFFAOYSA-N 455.864 3.830 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)cc1 13097840 KIHFLDVWGRCXEK-KRWDZBQOSA-N 474.579 3.515 0 40 JHAB COc1ccc(CCN(C)C(=O)C2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1OC 13940459 XSZUWCWMXLLFLS-UHFFFAOYSA-N 456.583 3.634 0 40 JHAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1nc(C)cc(C)n1 14274310 JNKBCVFCMYQZSU-UHFFFAOYSA-N 474.178 3.754 0 40 JHAB Cc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1 14577302 YPHGPHACMGWWLP-VWLOTQADSA-N 464.587 3.844 0 40 JHAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)c1 15026630 GIKKISAZWISKOK-UHFFFAOYSA-N 492.557 3.765 0 40 JHAB COc1ccc(N2C(=O)C[C@H](N3CCC(C4CCN(C(=O)c5ccc(F)cc5)CC4)CC3)C2=O)cc1 15080641 BCBYXZAUIYOCAG-VWLOTQADSA-N 493.579 3.731 0 40 JHAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 15542567 AXNPEEQTGHXYSS-UHFFFAOYSA-N 482.949 3.509 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1 15582813 KVGISRQOUOEVLE-UHFFFAOYSA-N 483.359 3.830 0 40 JHAB CCOc1c(Br)cc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1 16688077 KMXFJJUPWMULRH-UHFFFAOYSA-N 492.233 3.590 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19940384 ABHQIHHIFKBBOL-AREMUKBSSA-N 499.619 3.546 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)c1 20007154 HJEHGBXQYNFBJF-OAQYLSRUSA-N 484.574 3.549 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c2ccccc2)cc1 20041645 AMQZSTLHKXQFBE-SFHVURJKSA-N 484.574 3.785 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1Cl 20193880 ROCHSTOGDCDRDB-UHFFFAOYSA-N 498.005 3.613 0 40 JHAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 20489650 UDDNHQNCVJNJKB-HNNXBMFYSA-N 450.582 3.608 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 21192541 SITGTQAYKPRTEC-UHFFFAOYSA-N 454.504 3.566 0 40 JHAB Cc1cc2occ(CC(=O)OCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)c2cc1C 21340848 VUIIZAXMFSGUBR-UHFFFAOYSA-N 455.532 3.730 0 40 JHAB O=C(COC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCCC1=CCCCC1 21996945 NUJSXLWGSRACBT-UHFFFAOYSA-N 474.554 3.719 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 22431665 YSSPKPLPPPWHEE-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB COc1cc(OC)cc([C@@H](NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2nccn2C)c1 22470111 DYHVEEAMGQTQOF-HSZRJFAPSA-N 496.995 3.849 0 40 JHAB Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2C)cc1S(=O)(=O)N1CCCCCC1 22534384 QLZXLFNCSUIOSO-UHFFFAOYSA-N 466.607 3.984 0 40 JHAB COc1cc(OC)cc(-c2nnc(SCc3nnc(C(=O)NCc4ccc(F)cc4)s3)o2)c1 23138327 SPJQCWFTEKYSSL-UHFFFAOYSA-N 487.538 3.967 0 40 JHAB Cc1ccc(Cn2ncc3c(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc(C)nc32)cc1 23983467 UQAGZHSERIOVKV-UHFFFAOYSA-N 483.572 3.783 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 24835869 PCYACRCRERZJEI-UHFFFAOYSA-N 493.416 3.943 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1csc(-c2ccccc2)n1 25480879 VQCDXVNRPFLZFG-UHFFFAOYSA-N 470.547 3.747 0 40 JHAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 31593107 SMPIZODKQRBJCJ-RUZDIDTESA-N 479.602 3.523 0 40 JHAB CCOC(=O)C1=C(CN2CCn3cccc3[C@H]2c2ccccc2)NC(=O)N[C@@H]1c1ccccc1 32809739 XRDLBAWOJCYCPZ-JWQCQUIFSA-N 456.546 3.764 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1 33023917 JTQBWJBWPNNMKR-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB CCOc1cc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(=O)N=C2O)cc(Cl)c1OCC(=O)O 33449019 OOOAGTCJZFFTRN-NVNXTCNLSA-N 474.853 3.717 0 40 JHAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1c2ccccc2CCc2ccccc21 33725253 HKBFEDDIPZXCMR-UHFFFAOYSA-N 466.534 3.924 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 33744613 OJFPWDOISGATEH-AWEZNQCLSA-N 457.531 3.668 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OC(C)C)C2=O)o1 35383994 MYIUGMCNPILUKB-AUWJEWJLSA-N 463.830 3.508 0 40 JHAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 36831635 UCEASUSXZYASKM-IBGZPJMESA-N 471.560 3.919 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1 38828102 DHTUKJFBKQNAGC-NRFANRHFSA-N 471.561 3.602 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc1 40161418 KMZVSPGUFOUZFW-UHFFFAOYSA-N 452.532 3.903 0 40 JHAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 40390518 LDTHKSVJCCNZKX-ZFWWWQNUSA-N 479.459 3.502 0 40 JHAB COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C=C(c2ccccc2)N=3)cc1 57354885 WLPQJOZGULIEAQ-KDYMBEQYSA-N 452.535 3.789 0 40 JHAB COc1ccccc1NC(=O)c1nnn(Cc2nc(-c3cccc(OC)c3OC)oc2C)c1C 57511182 CLOMOKCXTUNQOP-UHFFFAOYSA-N 463.494 3.876 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(F)c1 67689707 CXVKHRLJSGANQV-QHCPKHFHSA-N 486.975 3.781 0 40 JHAB CSCC[C@H](NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O)c1nnc2ccccn12 96118831 XGZMAEMJBHJNTI-PMACEKPBSA-N 451.596 3.710 0 40 JHAB CC(=O)N1CC2(CCCCC2)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 96268173 LNFOOCRMNVEQCM-UHFFFAOYSA-N 475.589 3.942 0 40 JHAB O=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccc(Br)cc1)N2 100908104 FOFVSZNIESXNIR-KRWDZBQOSA-N 450.296 3.750 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccnc6)[C@H]45)[C@@H]3C2=O)cc1 100922352 AGQDXFDGTHJSRZ-IPOQXWOTSA-N 491.594 3.518 0 40 JHAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@@H]21 101491348 NSJBUNBJUSCWAB-GSPCLOLRSA-N 464.949 3.835 0 40 JHAB CNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 103141899 XIQZMFNLOKUSDP-JJXSEGSLSA-N 461.563 3.541 0 40 JHAB Cc1nnc(NC(=O)CCC(=O)O[C@@H](C)C(=O)c2ccc(OCc3ccccc3)cc2)s1 139132236 BIBARJQXNNYFOX-HNNXBMFYSA-N 453.520 3.959 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)c(C)c1 195529428 QHUXZOZHFDXJKV-IWLVTHKOSA-N 478.655 3.577 0 40 JHAB O=C(CSCc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224278130 VXUCXTUGAONCMX-UHFFFAOYSA-N 469.028 3.553 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 224688183 NYUSAKOOOLDTRS-UHFFFAOYSA-N 455.624 3.777 0 40 JHAB Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 226053935 GNGVYLRHYQLXHX-UHFFFAOYSA-N 484.578 3.550 0 40 JHAB O=C(N1CCOC[C@H](Cc2ccc3nccn3c2)C1)C1(Cc2ccccc2F)CCOCC1 257313782 UUCWWCSYUIRZJT-OAQYLSRUSA-N 451.542 3.530 0 40 JHAB COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3ccc4c(c3)OCCO4)C2)cc2ccccc12 257343454 ZTCHKPAHRUZVHF-HXUWFJFHSA-N 476.577 3.882 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260902769 FAFRLDNUBQPNPE-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB CCOc1c(I)cc(C(=O)Nc2cc(OC)ccc2OC)cc1OC 408553799 BYBFJTLVVZZLOY-UHFFFAOYSA-N 457.264 3.968 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(c2ccc(F)cc2)CC1 408558795 TZQMCICYWDBUTM-JOCHJYFZSA-N 481.593 3.728 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)sc2c1CCC2 408618625 KPQNGZNBIPGTQB-UHFFFAOYSA-N 477.391 3.735 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408643266 QXSSRBDKMIIHBG-BAJOOJPFSA-N 460.530 3.881 0 40 JHAB CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408821487 IBLNRDROVMGEAX-KZVLXBEFSA-N 476.598 3.896 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccncc3)c2=O)=N1 409038076 OKLJFAJAKPHGKE-IMEWXKHHSA-N 498.004 3.636 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409228382 YDOXBAJGBIOPCC-KGENOOAVSA-N 475.476 3.945 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1 510862173 SYSNKYXYOQBOSI-INIZCTEOSA-N 497.481 3.855 0 40 JHAB C[C@H]1CN(C(=O)c2ccc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)cc2)C[C@@H](C)O1 515724937 ZGOITLZLLKBTLO-HDICACEKSA-N 474.561 3.625 0 40 JHAB CC(C)c1noc(CNC(=O)C[C@@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)n1 524729646 BVQNJSOEPDVVIS-HNNXBMFYSA-N 477.473 3.572 0 40 JHAB biogenic COc1cc([C@@H](CC(=O)NCCCN(C)c2ccccc2)c2oc(C)cc(=O)c2O)ccc1O 524731403 WFGUKAQIGLXESU-HXUWFJFHSA-N 466.534 3.533 0 40 JHAB biogenic Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(NC(=O)Cc3ccccc3)cc1)CC(=O)N2 524732983 IBCMOVXNHHLLDH-IBGZPJMESA-N 478.516 3.502 0 40 JHAB CN1CCCCN(C(=O)CCn2cnc3ccccc32)CCOc2ccc(Cl)cc2C1=O 643556856 RAGOSGRMVHOSOD-UHFFFAOYSA-N 454.958 3.853 0 40 JHAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cc(CC(C)C)nn2C)Cc2ccccc21 643566117 PHFNTLFWSNVBLU-UHFFFAOYSA-N 467.658 3.976 0 40 JHAB COc1cc(CN2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)ccc1C 1549175087 XRTBYTUXQHHOGW-VWLOTQADSA-N 461.606 3.828 0 40 JHAB Cc1cc(CN2C(=O)CC3(CCN(Cc4cccc(OC(F)F)c4)CC3)n3nccc32)no1 1772596616 ZFBVYQVNTNGGAU-UHFFFAOYSA-N 457.481 3.709 0 40 JHAB Cn1ccc2cc(C(=O)N3CCO[C@]4(C3)C(=O)N(Cc3cccnc3)C[C@@H]4c3ccccc3)ccc21 2055731806 YWTBQCWDJSLZBO-IRPSRAIASA-N 480.568 3.611 0 40 JHAB COc1ccccc1NC(=O)c1sc2ncn(CC(=O)OCc3ccccc3)c(=O)c2c1C 955604 BYCUZKLGCHLIBR-UHFFFAOYSA-N 463.515 3.771 0 40 JHAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1CCC(C(=O)O)(c2ccccc2)CC1 2114711 HEUYRQWAQSPBJO-UHFFFAOYSA-N 461.514 3.696 0 40 JHAB biogenic COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)C[C@H](c2ccc(OC)cc2OC)CC3=O)c1 2416571 VNEKZHKXKLGZAG-AWEZNQCLSA-N 463.490 3.676 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)c3ccc(C)c(C)c3)n2N)c1 2623869 BDHCBSIASFCRLC-QGZVFWFLSA-N 487.651 3.670 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)c1 2653304 IPGXEAFLHBNKPX-QHCPKHFHSA-N 453.491 3.616 0 40 JHAB CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 3542347 FWLFUIXYLWZALZ-UHFFFAOYSA-N 462.572 3.596 0 40 JHAB Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6245248 PYXGCIVQBUIKHP-UHFFFAOYSA-N 452.580 3.716 0 40 JHAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCC1 6577994 DKQLFRKKOMZBMY-UHFFFAOYSA-N 465.604 3.715 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc1 8591962 PGOWZQMVKFFNJM-OAQYLSRUSA-N 461.474 3.741 0 40 JHAB COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)C(=O)O)cc1OC 8700660 MOJTVXADORYNJC-ZEQRLZLVSA-N 463.486 3.729 0 40 JHAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1=O 8718911 IHLLZBFWCWEDSH-HXOBKFHXSA-N 466.881 3.671 0 40 JHAB C[C@H]1CSC(N(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2ccc(Cl)cc2)=N1 9125130 MCIQYDSTMZJTTR-RCDICMHDSA-N 456.955 3.632 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9128039 WPLFNRHDHIPEEU-SFHVURJKSA-N 464.543 3.646 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)Nc1ccccc1F 9167122 LSILYYVJUFQIKP-INIZCTEOSA-N 460.461 3.848 0 40 JHAB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccccc1SCc1ccccc1 9223798 KCWGSBWSBUJMGP-UHFFFAOYSA-N 459.527 3.940 0 40 JHAB COc1cccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Br)c2)c1 9237828 PDZDYEQJOBVUEU-MSOLQXFVSA-N 490.383 3.764 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccc(C)cc1 9238018 UXJQETXIYSETOF-TYPHKJRUSA-N 469.969 3.938 0 40 JHAB COC(=O)C1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 9243916 QRWQPRQTNPBFKS-MUUNZHRXSA-N 478.508 3.645 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c2)cc1 9414499 XGQHXGYQSGYAMD-UHFFFAOYSA-N 495.601 3.605 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnc4nc(C)cc(C)n34)[C@@H](c3ccco3)C2)cc1 9417919 TWUUVEPFKUHLTF-LJQANCHMSA-N 462.535 3.813 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccncc1)CC2 9418986 RGTCRTIQCQTPPU-SSOJOUAXSA-N 492.551 3.600 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3cc(C)ccc3C)c2)cc1 9479944 SBCRXBKZPWUJLJ-UHFFFAOYSA-N 495.601 3.848 0 40 JHAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1 9518977 XDQJSOGIANNJQB-BLRBJFNZSA-N 455.562 3.960 0 40 JHAB Cn1c(SCC(=O)Nc2cccc3nsnc23)nnc1-c1ccccc1Br 9614803 NDCLKLIBJCRTDM-UHFFFAOYSA-N 461.370 3.980 0 40 JHAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 9645827 UBUAPFNYBLGNQK-UHFFFAOYSA-N 460.552 3.852 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)c(C)c1 9745859 QZHQIVBPOVDNAW-NRFANRHFSA-N 492.041 3.953 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)N1CCC(c2nc3ccccc3s2)CC1 10026926 LSKULRYNBBMZLT-UHFFFAOYSA-N 456.622 3.891 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498143 PJMDWFBVLPZOAQ-GIRPNKPCSA-N 462.546 3.750 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)c2)cc1 12560670 KZAKIUXNXKHNAN-UHFFFAOYSA-N 468.531 3.539 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)c2)cc1 12583596 QYFNVYIWQFRNIU-UHFFFAOYSA-N 479.606 3.503 0 40 JHAB Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 12603323 GKQSTXRMACGXKO-UHFFFAOYSA-N 456.593 3.696 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C2CCCC2)o1 12703785 NBNCONNMNHZDQM-DEOSSOPVSA-N 494.571 3.952 0 40 JHAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 12786349 VXHFOARHBVJOPR-UHFFFAOYSA-N 485.949 3.895 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)C1=O 12808398 KMUOAZKMIMQCRX-MUAVYFROSA-N 499.567 3.715 0 40 JHAB COc1ccc(N(CCC(=O)N2C[C@H](C)O[C@@H](C)C2)S(=O)(=O)c2cccc(Cl)c2)cc1 12811837 AEGLTJOZLHIPPK-IRXDYDNUSA-N 466.987 3.570 0 40 JHAB Cc1c(CC(=O)N[C@@H](C)C(=O)NCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12889414 WUNFBUZNJCZDJI-INIZCTEOSA-N 490.512 3.543 0 40 JHAB biogenic Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(Br)ccc1O 12946625 HCBLFLKLRQWSJQ-UHFFFAOYSA-N 456.134 3.936 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1=NN(c2ccccc2)C(=O)CC1 13018546 QHKVSGUOZKSWMA-UHFFFAOYSA-N 474.970 3.636 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccco3)n2C)N2CCCCC2)cc1 13021557 BAXZKPOKPDVIGX-LJQANCHMSA-N 455.584 3.519 0 40 JHAB COC(=O)c1c(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)nc2ccccc2c1C 13029087 KLHKZEOKRXDMMZ-UHFFFAOYSA-N 492.937 3.522 0 40 JHAB Cc1ccc2c(Cn3c(=O)c4c(ncn4CCC(C)C)n(Cc4ccccc4)c3=O)cc(=O)oc2c1 13130014 SAMNPGGZSBXRSO-UHFFFAOYSA-N 484.556 3.917 0 40 JHAB CN(C)CCCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2ccccc2c1=O 13147965 FDPWDSLZPZABPH-OAQYLSRUSA-N 450.608 3.634 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1ccc(Br)cc1 13402844 IKGCQOCRZIABGF-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13500458 QMBCFUAKMFRXKS-XMMPIXPASA-N 492.580 3.687 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)c1 14247437 TWTZSYAKHSTEAP-UHFFFAOYSA-N 472.563 3.712 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 14397925 SQQKFLFGEREDBR-SFHVURJKSA-N 487.622 3.896 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC(C2CCN([C@H]3CC(=O)N(c4ccccc4)C3=O)CC2)CC1 15080629 JGGWLTMDYSGDKK-DEOSSOPVSA-N 463.553 3.722 0 40 JHAB Cc1sc2nc(-c3cccnc3)nc(N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c2c1C 15143793 AEMVDISRVQOMKE-UHFFFAOYSA-N 489.630 3.762 0 40 JHAB CCC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 15623765 JHPQHJRYLRDBGV-OYHNWAKOSA-N 465.333 3.793 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nc4ccccc4c(=O)n3C[C@H]3CCCO3)ccc21 16808323 VLDKTTCCHIJQBD-OXQOHEQNSA-N 477.586 3.848 0 40 JHAB C[C@@]1(C2=NO[C@@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccccc2)N1 18179396 NJLXIYHCNXUEGU-FZKQIMNGSA-N 454.840 3.761 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)cc2c1 19824425 HRLJCHOKPBXZGL-UHFFFAOYSA-N 494.661 3.526 0 40 JHAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3ccco3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 20112236 WXJZSOITXDMXEE-PKGXHJCDSA-N 483.605 3.563 0 40 JHAB biogenic CN(C(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)C1CCCCC1 20493470 IBEIMXQVCCMXSH-UHFFFAOYSA-N 457.434 3.782 0 40 JHAB CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854743 LZBCTJQBYNBQOP-QHCPKHFHSA-N 493.633 3.983 0 40 JHAB COc1cc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(C)cc3s2)cc(OC)c1OC 22997551 KWCSDYAWWNTMQD-UHFFFAOYSA-N 485.606 4.000 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(Cc2ccccc2C)CC1 23248775 QABBIYDWEYSNCH-UHFFFAOYSA-N 453.612 3.663 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)CN1C(=O)NC2(CCCCC2)C1=O 23847139 KCMHCJJKYHKXMK-UHFFFAOYSA-N 476.375 3.922 0 40 JHAB COc1ccc([C@H](CNC(=O)CCC(=O)c2ccc3c(c2)CCCC3)N2CCOCC2)cc1 25665479 HDACIRSCZYNVAS-VWLOTQADSA-N 450.579 3.727 0 40 JHAB C[C@H]1CCc2ccccc2N1C(=O)CN1CCCN(CC(=O)N2c3ccccc3CC[C@@H]2C)CC1 29116265 AWECNACJWHWHQM-GOTSBHOMSA-N 474.649 3.730 0 40 JHAB CC(=O)N1C[C@H](C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)Oc2ccccc21 29487296 OYXZLVIBVWTLSC-JOCHJYFZSA-N 485.949 3.893 0 40 JHAB Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NC1CCCC1 32115691 QBGPHSNUFPFIAR-UHFFFAOYSA-N 450.196 3.832 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1OC 33290413 LTPIEUCCJVTUNP-UHFFFAOYSA-N 460.534 3.969 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)C)c(Br)c3)C2=O)o1 33704963 PNJXOEKOBDZGIH-DHDCSXOGSA-N 463.284 3.709 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 33937147 PZIWFWKKHQCSNG-XUZZJYLKSA-N 492.580 3.687 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1 35127107 GVKRHIVPDNTBFW-NRFANRHFSA-N 483.594 3.690 0 40 JHAB CCN(CC)C(=O)Cn1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c2cc(Br)ccc21 39556651 GTKVUEOJQYVKIL-ZDLGFXPLSA-N 477.428 3.692 0 40 JHAB Cc1nc(COc2ccc(C(=O)NCc3ccccc3OCC(=O)NC[C@H]3CCCO3)cc2)cs1 40119476 YQKNYEYMNIWJFI-HSZRJFAPSA-N 495.601 3.635 0 40 JHAB O=C(Nc1cccc(OCCn2cccn2)c1)[C@H]1CC(=O)N(c2ccccc2Br)C1 40134865 YPQQDSFUCLLHFK-INIZCTEOSA-N 469.339 3.716 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)cc1 40283035 VWNBIZXJFPRUQZ-ZEQRLZLVSA-N 457.486 3.923 0 40 JHAB COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 44974526 NGHTYGNIORCYIV-UHFFFAOYSA-N 493.541 3.738 0 40 JHAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57315397 YLWAVMRXEULSBC-UHFFFAOYSA-N 485.617 3.715 0 40 JHAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1cc(OC)c(OC)c(OC)c1 59227931 IYRQVNRCJHENAX-LJQANCHMSA-N 456.886 3.557 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 59942124 AMVYWMQGPPHLIP-UHFFFAOYSA-N 452.532 3.611 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)cc1 62736162 YZVRJQRNWHPQTM-UHFFFAOYSA-N 494.642 3.857 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3F)c2=O)c1 67207185 HZULLJXIOMYPIY-UHFFFAOYSA-N 471.485 3.589 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)C1 67216392 QGLCBUXZQLWOBU-QGZVFWFLSA-N 485.631 3.958 0 40 JHAB Cc1cccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3F)c2C)c1C 67323277 BIJVQGXQTWGSSM-UHFFFAOYSA-N 460.307 3.996 0 40 JHAB COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCN(C(C)=O)CC4)C=C3C)[nH]c2n1 72320897 CFKMVUCGFOVQNH-ONTIZHBOSA-N 453.631 3.964 0 40 JHAB biogenic,in-vitro CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCC1(N(C)C)CCCCC1 89267762 BEEMBCBPBPGVKS-UHFFFAOYSA-N 463.578 3.876 0 40 JHAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)c(F)c4)C3=O)ccc2c1 89914296 HAGNWMALFITHPY-VWLOTQADSA-N 467.472 3.552 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CCc4ccncc4)CC3)C2=O)cc1 100204142 ZCHLGGSUCJGSPV-VWLOTQADSA-N 464.610 3.533 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1C[C@@H]3C[C@H](C1)Cn1c3cccc1=O)cn2Cc1ccccc1 217546363 ZICYIJHPNSQZML-NUANOYTQSA-N 497.551 3.795 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218228645 LUIVTCSJUVULPM-NNMXDRDESA-N 495.439 3.919 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 222858590 IBXSLZCFZXVUCA-ZDUSSCGKSA-N 469.763 3.653 0 40 JHAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2CN2CCOCC2)cc1 222985875 CDXOTRRUJQQQPW-UQQQWYQISA-N 459.546 3.508 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223102226 JBPVMQVDNGIJJO-VQTJNVASSA-N 491.629 3.541 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 223126505 WMFCXTLSVCYXRR-QZTJIDSGSA-N 467.541 3.534 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccccc1C(C)(C)C 223736299 KNCCUJVNSDCOKY-NRFANRHFSA-N 462.612 3.733 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1C 223904640 RWUGGEJUJNZUHB-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c1 224230793 DXLPIZBNCCBTSX-UHFFFAOYSA-N 454.596 3.660 0 40 JHAB Cc1cc(N(CCCC(=O)NCCc2ccc(F)cc2)S(C)(=O)=O)ccc1Br 224787796 FFBHWZKYOXCSBH-UHFFFAOYSA-N 471.392 3.802 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225096270 IHWGIHLUZIVCHD-HSZRJFAPSA-N 487.666 3.910 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C(=O)N1CCCC1 225388520 YFZGMAXHDJKHSB-UHFFFAOYSA-N 490.632 3.876 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225568774 YCYDAVOLUIZSGL-UHFFFAOYSA-N 455.580 3.740 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225660693 VEMJBGSKLWQQTP-JPYJTQIMSA-N 481.568 3.924 0 40 JHAB CC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H]2c2ccnc(N(C)C)c2)CC1 257224061 FAEAYKITSJDDIN-HSZRJFAPSA-N 452.574 3.822 0 40 JHAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)ccc1Cl 257245774 IQZUOCKWZWQIOX-OAQYLSRUSA-N 472.941 3.652 0 40 JHAB O=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCCN3CCOCC3)CCC[C@H]2N1Cc1ccc(F)cc1 257286547 PLZMITRCNZLLDV-ASUDMDKOSA-N 465.613 3.801 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(C)(C)Oc2cc(C)ccc21 260796075 PBBNOCGTOBRDMQ-SFTDATJTSA-N 460.596 3.967 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(OC)ccc2OC)CC1 408562353 ZFTPAENBHBYOGN-UHFFFAOYSA-N 482.986 3.795 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 408583803 KIAXHJFZVCXILH-CQSZACIVSA-N 470.378 3.991 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccc(Cl)cc2Cl)cc1 408617337 ASABOFGCQXISPA-UHFFFAOYSA-N 495.432 3.896 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)Cc1ccc(Br)cc1 408617601 BWMRXCSIYPPGRD-UHFFFAOYSA-N 479.440 3.692 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 408636168 VNEVRDNMJRHIQR-UHFFFAOYSA-N 480.586 3.840 0 40 JHAB 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(F)cc1 408640918 BPXUORRUHJFGCD-AEZRXPCCSA-N 478.907 3.772 0 40 JHAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408641257 CCYXICKYDABVMN-ZYSHUDEJSA-N 466.921 3.928 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408645332 UQTQJNDGQACACH-OEVZPSBGSA-N 472.541 3.737 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408648406 YBAKVZLWKUPCBK-KLCOADPKSA-N 470.525 3.573 0 40 JHAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1 408693019 BHJICEJZINNQDJ-UHFFFAOYSA-N 466.943 3.562 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1 408858434 ZBOYREJUIAVLIF-QKSFETHESA-N 496.592 3.668 0 40 JHAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1C 409338106 DCDYBTPCMICQDT-UHFFFAOYSA-N 454.552 3.736 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc3nn[nH]c3c2)CC1 613897444 MXAUXPMXAGQDRF-CYBMUJFWSA-N 471.443 3.546 0 40 JHAB CCN1CCN(c2nc(O)cc(-c3cc4cc5c(cc4oc3=O)N(C)C(C)(C)C[C@@H]5C)n2)CC1 618257169 TWTQQFIZMKAKJH-INIZCTEOSA-N 463.582 3.820 0 40 JHAB O=C(CSc1ccc2c3c(cccc13)CC2)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 641892368 IBXBORSJCPIRTH-UHFFFAOYSA-N 460.555 3.744 0 40 JHAB CC(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NC[C@]2(C)CCCc3ccccc32)cc1F 1654835736 BCSBJQFTDTTXIZ-NRFANRHFSA-N 454.589 3.548 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374248 WOHZBXNTAJDSCU-XMMPIXPASA-N 488.592 3.582 0 40 JHAB COc1cc(OC)nc(NC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)n1 2217244 IIWHLUHRHZTXDY-UHFFFAOYSA-N 458.746 3.810 0 40 JHAB CCC(=O)OCC(=O)Nc1sc2c(c1C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CCCC2 2663729 XLCVIYPOCGZPGN-UHFFFAOYSA-N 496.589 3.569 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2 3189968 LCBKFBLGDVLIHN-INIZCTEOSA-N 476.620 3.843 0 40 JHAB aggregator Cc1ccc(C(=O)O)cc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 3257881 LEOLTDDNNGMECM-UHFFFAOYSA-N 460.533 3.597 0 40 JHAB CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1 3264391 AWXFDJYAXRKQRI-UHFFFAOYSA-N 455.470 3.733 0 40 JHAB O=C(COC(=O)[C@H]1CCCN1C(=O)c1cccs1)Nc1ncc(C(F)(F)F)cc1Cl 3285659 OQCDEAMZCDLXOI-GFCCVEGCSA-N 461.849 3.602 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1C 6501427 MKUWTASJIUTIAU-OAQYLSRUSA-N 464.570 3.811 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(Cl)s2)c2cccnc2)cc1 8717994 VFTZQXTVHIRDFV-INIZCTEOSA-N 456.998 3.598 0 40 JHAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2nccn2C)c1 8719878 XRZLJVAUNPINJQ-SFHVURJKSA-N 455.458 3.524 0 40 JHAB Cc1ccc(-n2nc3c(c2NC(=O)c2cccc(Br)c2)CS(=O)(=O)C3)cc1C 8882377 CUHKZVINPPTYKT-UHFFFAOYSA-N 460.353 3.932 0 40 JHAB Cc1cc2occ(CC(=O)O[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2cc1C 9124956 JRRQTOCWGPYNNR-GOSISDBHSA-N 461.518 3.960 0 40 JHAB CCCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)n[nH]c1=O 9255853 RKTLWSZIYDONSW-INIZCTEOSA-N 487.607 3.530 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9280948 GZYFRSCFYOFDCM-UHFFFAOYSA-N 451.530 3.948 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O 9284348 SAMKQSCKBAUKIP-UHFFFAOYSA-N 479.411 3.758 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1C 9387070 KEGVLLDZHIWAIQ-AWEZNQCLSA-N 457.596 3.613 0 40 JHAB COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1OC 9659192 ZRJHMUXRCIKMQL-UHFFFAOYSA-N 457.508 3.611 0 40 JHAB Cc1cccn2c(NC(=O)[C@@H]3Cc4ccccc4CN3S(C)(=O)=O)c(-c3ccccc3)nc12 9672213 LMBAZGFRYGCUQS-NRFANRHFSA-N 460.559 3.635 0 40 JHAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 9725853 ISQGACBHSYXHAP-CVDCTZTESA-N 477.634 3.837 0 40 JHAB O=C(N[C@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 10218761 KYGUBZODHNNSIU-QHCPKHFHSA-N 454.592 3.606 0 40 JHAB CCOc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc(OCC)c1OCC 11612163 IAEFQNOIBKMSCY-UHFFFAOYSA-N 455.467 3.956 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCc3ccccc3)c12 11696128 WHKWKOCNMABZBQ-NRFANRHFSA-N 474.586 3.739 0 40 JHAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)cc1 11906670 NTVASYFZNMLLHG-UHFFFAOYSA-N 493.651 3.662 0 40 JHAB COc1ccc(Br)cc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2C)c(C)o1 12372637 VRRWXFFDSPNQFG-UHFFFAOYSA-N 462.329 3.683 0 40 JHAB biogenic,in-vitro CCSc1nnc(C(F)F)n1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 12412581 CLWUIEBIYLJMDW-IMWAJYHESA-N 457.938 3.638 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2C)cc1 12473467 DVNUKLLVTRFBIT-PGUFJCEWSA-N 497.661 3.781 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)c1 12478168 QWMARFBBBHHPQT-QFIPXVFZSA-N 492.536 3.532 0 40 JHAB C[C@H](N[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 12532435 YLAWPHFNAPVCBL-VQTJNVASSA-N 481.622 3.725 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2ccc(C)cc2s1 12584968 IGWWCAPWMMYIMA-HNNXBMFYSA-N 453.586 3.783 0 40 JHAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12594247 DGSVCYUUXDSYIL-UHFFFAOYSA-N 466.534 3.594 0 40 JHAB O=C(NCC[C@@H]1CCCO1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 12604584 OSHQLHOAQCIRAO-KRWDZBQOSA-N 453.358 3.549 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C 12891654 PSEAMHOEDKJQMV-UHFFFAOYSA-N 467.613 3.737 0 40 JHAB COc1ccc(CN2CCN(C(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1F 12920010 PQHRXFGOZQZTKI-UHFFFAOYSA-N 477.536 3.701 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(c2ncccn2)CC1 13113341 OHFPWIWOKGVVEB-SFHVURJKSA-N 458.591 3.826 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13500561 BOCZOZUOVKTDEC-VWLOTQADSA-N 474.609 3.647 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1OC 13504844 HRTDSQQNRYFOMJ-AREMUKBSSA-N 488.567 3.789 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13509402 MTCUNVZTWKGKHK-HSZRJFAPSA-N 498.008 3.679 0 40 JHAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N1CCN(C(=O)c2ccco2)CC1 13625535 ZDUFOGXOLDWTBE-QFBILLFUSA-N 473.455 3.735 0 40 JHAB COc1ccc(C(=O)c2oc3ccc(NC(=O)Cn4nnc5ccccc5c4=O)cc3c2C)cc1 13682976 VNWMVSLZXUDBOY-UHFFFAOYSA-N 468.469 3.724 0 40 JHAB biogenic Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2CCCN2[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1 13727744 PJGIDCLEWIMOQE-ZQIPMTRKSA-N 488.547 3.535 0 40 JHAB Cc1ccc(CN2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)CC2=O)cc1 13984788 SKAOIPQGLAWYPN-OAQYLSRUSA-N 469.607 3.547 0 40 JHAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1 14121237 VOYJEELSGPWCAK-UHFFFAOYSA-N 465.506 3.781 0 40 JHAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 14126170 HMYQVGFBHXKFRP-UHFFFAOYSA-N 478.043 3.629 0 40 JHAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)/C=C/c1ccc(OC)cc1 14269315 NIEXKKDLYOVJFU-SDNWHVSQSA-N 453.593 3.799 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 14302638 YDIRYRSOQCKPSG-SFHVURJKSA-N 454.548 3.777 0 40 JHAB CCc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1 15657643 FENXWYXPUVSPET-UHFFFAOYSA-N 493.567 3.657 0 40 JHAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NCc2ccccc2)n(C)n1 15672393 FTMAOGIILCFVST-XJUOHMSHSA-N 459.594 3.773 0 40 JHAB biogenic,in-vitro C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N(C)Cc1cccc(Cl)c1 16379449 OXISBDZCFRPHSS-QGZVFWFLSA-N 450.004 3.974 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 16479519 JWDPSGHHLVEUBK-XNTDXEJSSA-N 489.641 3.735 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 16954576 WAWUKKDNGXNGAG-UHFFFAOYSA-N 488.587 3.646 0 40 JHAB Cc1nc(-c2ccccc2)sc1C(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 19295356 ZQHCWTAQWOVSRI-UHFFFAOYSA-N 455.584 3.510 0 40 JHAB CCCN1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19503444 KMZXNCIZLHFHSS-DEOSSOPVSA-N 479.629 3.536 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)cc12 19824178 IMTSROSCMIZFHD-UHFFFAOYSA-N 492.689 3.786 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 19868095 VYFBIGWKCZLJHM-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20219651 ZPGUMXAKWVQDND-XMMPIXPASA-N 462.546 3.849 0 40 JHAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cc(OC)cc(OC)c3)C2=O)cc1 20436697 UDFSWIKHEXBWEC-UHFFFAOYSA-N 451.523 3.643 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1S(=O)(=O)N1CCCCC1 20482198 OBVOIOINCVRMME-UHFFFAOYSA-N 452.580 3.594 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3nc(-c4ccccc4)no3)C(C)C)C2)cc1 22255553 CTRRJXACKHMVQP-NRFANRHFSA-N 482.606 3.883 0 40 JHAB O=c1c2ccccc2nc(SCc2cc(Cl)c3c(c2)OCCO3)n1CCCN1CCOCC1 22358804 UOCCWHDTYJCFQJ-UHFFFAOYSA-N 488.009 3.836 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)n1 23142873 KMLBYFQYARRLTI-MRXNPFEDSA-N 469.542 3.700 0 40 JHAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)N(C)Cc1cccc(F)c1 23328755 KYLQICOMAAGNBK-QGZVFWFLSA-N 465.616 3.925 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cs1 23982373 COZVJIAVKXMKCI-UHFFFAOYSA-N 496.658 3.823 0 40 JHAB O=C(COc1ccc(Br)cc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 24193329 OBRYNIQJYODBGT-UHFFFAOYSA-N 491.773 3.876 0 40 JHAB Cc1nnsc1C(=O)Nc1ccc(F)cc1S(=O)(=O)Nc1ccc(Br)cc1 27788953 BQSGRFHYGDVKPB-UHFFFAOYSA-N 471.333 3.801 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 30012851 PUIJVIMOJIYEFY-MRXNPFEDSA-N 450.516 3.850 0 40 JHAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCc1nc2c(C)cccc2c(=O)[nH]1 32899334 NDOWGYUNTCGCAL-UHFFFAOYSA-N 458.396 3.802 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1ccc(Br)cc1F 44839527 DVUMQCHTYXHSBK-UHFFFAOYSA-N 496.336 3.946 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589884 KFEWGIPGUITVDT-QHCPKHFHSA-N 478.597 3.611 0 40 JHAB CCc1ccccc1N(C(C)=O)c1nc(CN2C(=O)c3ccccc3CS2(=O)=O)cs1 58440229 UITQWPJTQXNGSQ-UHFFFAOYSA-N 455.561 3.876 0 40 JHAB COC(=O)c1cc(NCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)cc(C(=O)OC)c1 62376484 JJNJSKXKNZOGMM-JOCHJYFZSA-N 491.500 3.651 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3OC)Oc3cc(C)ccc32)cc1 64986387 XDGOOEINCGYHIC-HSZRJFAPSA-N 468.531 3.607 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(Cl)cc2F)c(=O)c1CCO 67300569 RDAXBIXJPUWXIZ-UHFFFAOYSA-N 450.297 3.838 0 40 JHAB Cc1ccc(NC(=O)Cn2ncc(N3CCC(C)CC3)c(Cl)c2=O)cc1Br 67341922 ZCZOFFVKBFQWDP-UHFFFAOYSA-N 453.768 3.843 0 40 JHAB CCN(CC)[C@H](CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O)c1ccccc1Cl 71822429 WNQWAOWOJIBIQW-WAIKUNEKSA-N 464.031 3.999 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(OCC)c(OCC)c2)cc1OCC 72330947 MIZMBEYEDCSHCO-UHFFFAOYSA-N 473.566 3.726 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(OC)c3)C2)c1 79112571 OKAUFVUVJGEAGO-XMMPIXPASA-N 499.614 3.997 0 40 JHAB COc1ccc(-c2nc(CN3CCN(Cn4nc(C5CC5)n(C)c4=S)CC3)cs2)cc1 84304515 QTUZDHKEPUJBAL-UHFFFAOYSA-N 456.641 3.736 0 40 JHAB O=S1(=O)CC[C@@H](N(Cc2ccc(Sc3ccccc3)o2)S(=O)(=O)c2ccccc2F)C1 96345977 AMAUNCHYOVIXCN-MRXNPFEDSA-N 481.592 3.948 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C\c2ccccc2)ccc1N1CCOCC1 97986600 HRPGPJQBRARAQB-KAMYIIQDSA-N 493.585 3.985 0 40 JHAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CCC[C@H]1C 103411633 JBAUZWCWBNLTIL-FGSXEWAUSA-N 470.591 3.536 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2CC)cc1 108929237 FTUZAAORPIEINC-UHFFFAOYSA-N 467.595 3.572 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 113938816 FMFUZQIKJVJPON-UUOWRZLLSA-N 466.559 3.837 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 138651173 TYZHAVOALNTLPU-ZDUSSCGKSA-N 495.757 3.954 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 138671985 ZGAYUEZJSPFEFB-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 150237022 PMIBVCMPZFXUCW-UHFFFAOYSA-N 452.576 3.942 0 40 JHAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 216230535 JGMJWJFLSRCQTR-HNNXBMFYSA-N 458.565 3.714 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c1 216237708 KRTSHADVNVNDIF-UHFFFAOYSA-N 485.587 3.723 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 216420361 FQMCJLALSKKUTO-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222741751 WVABCVFSGBLRDN-SFHVURJKSA-N 494.057 3.601 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223283905 XLYLIBXARYYHJP-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 223619150 LXDMKRALQWFUNQ-UHFFFAOYSA-N 452.576 3.577 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(OC)c(OC)c1 224034044 FWUPRBGVXUFNQY-MRXNPFEDSA-N 476.580 3.546 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 224089701 NHJXLVWPESRYGO-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1 224101194 QDAHFDFBXFGUEH-IBGZPJMESA-N 454.567 3.601 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 224526744 PLRFTUTXAQLGRY-UHFFFAOYSA-N 455.624 3.528 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 224566634 VJORCSAZRZJBOB-INIZCTEOSA-N 481.014 3.776 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 224613170 SUVLLYIPGDOSDN-UHFFFAOYSA-N 462.015 3.650 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 224704352 QEYHKVWWJPBFBF-JOCHJYFZSA-N 473.614 3.529 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224788513 KHLSIICAAZRIJW-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1Cl 225059803 FMNNUEKANYQMKO-UHFFFAOYSA-N 472.950 3.900 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 225321163 AZMAGGOIHVWURO-PGMHBOJBSA-N 466.559 3.904 0 40 JHAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225542060 ZLVLNNWQLTUFHS-HNNXBMFYSA-N 492.960 3.588 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225582397 WYWCUCMAEZFHQW-IBGZPJMESA-N 499.608 3.687 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225609378 HCLVPXNBXGMGSZ-LZQZEXGQSA-N 494.419 3.576 0 40 JHAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2cccn3nccc23)CC1 257252564 JVEYLHAACKLXLB-QFIPXVFZSA-N 462.594 3.530 0 40 JHAB CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1cccc(-n3cnnc3)c1)C[C@H]2c1ccccc1 257271699 MZKMEMKSPJHLIL-RPLLCQBOSA-N 457.578 3.914 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C 260795654 NNXUNNVDTKXESU-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 260828942 GDNBRXDYIZYIHP-LJQANCHMSA-N 496.585 3.929 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261015164 VDOLINYFZODKIU-CVDCTZTESA-N 491.629 3.622 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1 408595146 UBEJNWMTXGSKIT-KRWDZBQOSA-N 474.579 3.880 0 40 JHAB CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1 408616074 VKKDJUQLCZZGRS-LJQANCHMSA-N 461.518 3.529 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408655777 MDTYERBRVBAYHE-HXUWFJFHSA-N 474.513 3.941 0 40 JHAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408658050 UQOATKGXQWORKR-JHVJFLLYSA-N 466.921 3.928 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408663255 HGJMCIUHKVBPCL-UHFFFAOYSA-N 498.532 3.721 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2)cc1 408666840 SVTVIHBTFFMLGK-LJQANCHMSA-N 482.533 3.577 0 40 JHAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCCN4C(=O)CN(C)C)CC3)n2)s1 585263408 HDJSFDAHLMIYLD-JOCHJYFZSA-N 498.697 3.883 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnc(C)nc3C)CCO2)C1=O 643555566 BKHCWFRZPWUOCO-NDEPHWFRSA-N 494.636 3.739 0 40 JHAB O=C(c1ccc(F)cc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575618 SPWLYPSURRXLOG-UHFFFAOYSA-N 454.542 3.746 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)cc1OC 929638 RBZMYXFXVGFQSG-CQSZACIVSA-N 497.646 3.932 0 40 JHAB CCc1ccccc1NC(=O)c1c(C(=O)Nc2ccc(C(=O)OC)cc2)sc2nc(C)cc(=O)n12 1320894 RHAJTRUZMUMTJN-UHFFFAOYSA-N 490.541 3.918 0 40 JHAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)cc1OC 2394899 LSDSLEYINAMWIO-QNGOZBTKSA-N 451.548 3.952 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OC 2618647 LERCLCMOOACXCR-UHFFFAOYSA-N 482.558 3.565 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)cc1 2719755 QGPQUYFBRHEAFW-UHFFFAOYSA-N 467.572 3.691 0 40 JHAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1cnn(COc2ccc(Br)cc2)c1 2803915 XUEIDOBCDQDFJZ-UHFFFAOYSA-N 476.303 3.691 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1 3051921 JUDQXIKROXLGSJ-UHFFFAOYSA-N 465.918 3.987 0 40 JHAB CNC(=N)c1ccc(NC(=O)/C=C\c2ccc(C(=O)Nc3ccc(C(=N)NC)cc3)cc2)cc1 4758225 HQFBLIRTRNJVCH-BNCCVWRVSA-N 454.534 3.680 0 40 JHAB Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc3c(c2)OCO3)n1 8635930 VOVYTCUMMHBLDM-UHOSZYNNSA-N 462.575 3.850 0 40 JHAB biogenic,in-vitro CCN1C[C@H](CN(C)C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)Oc2ccccc21 8707674 CWQCYCVUGQZYQW-FQEVSTJZSA-N 454.530 3.745 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1OC 8755125 RUVFWXRGMYCURA-QGZVFWFLSA-N 492.528 3.984 0 40 JHAB Cc1cc(SCC(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12 8826239 DACFWKJVCVKURT-ZDUSSCGKSA-N 491.491 3.739 0 40 JHAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nnc1-c1ccco1 8899695 FJZPQDKVFIHMOS-UHFFFAOYSA-N 463.445 3.888 0 40 JHAB Cc1cc(N2CCN(C(=O)CCc3c(C)c4ccc(O)cc4oc3=O)CC2)nc2ccccc12 9051260 ISVWARPCRLXJSA-UHFFFAOYSA-N 457.530 3.945 0 40 JHAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)N1CCN(C(=O)c2cccs2)CC1 9222864 JNOCHFOYRYVSCE-UHFFFAOYSA-N 499.017 3.825 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)cc1Br 9224167 ITVJDCDDEOHNDL-UHFFFAOYSA-N 479.146 3.792 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccc(F)cc2)cc1 9413345 JBXQXYYGGNCEEM-UHFFFAOYSA-N 484.505 3.587 0 40 JHAB CC(C)c1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2cnn(C(C)C)c2n1 9578884 ZGYSUABWOBQZCM-UHFFFAOYSA-N 487.601 3.812 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1 9600186 GKZSRAPEFGSXEN-UHFFFAOYSA-N 474.539 3.766 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)ccc21 9814326 ATORFTQRMFIWOV-UHFFFAOYSA-N 468.604 3.832 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 9885268 CQMKRIOGIZEASQ-OAQYLSRUSA-N 485.631 3.614 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 9892722 CHSXQSXKHXLXJY-UHFFFAOYSA-N 471.557 3.912 0 40 JHAB CC(=O)Nc1nc(CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cs1 9957849 GRRYEWCAFBCISC-UHFFFAOYSA-N 466.592 3.967 0 40 JHAB O=C(Nc1c(F)cccc1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974413 LPAGNKLGVZKYEV-GFCCVEGCSA-N 459.312 3.767 0 40 JHAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccc(I)c1 10119837 QYGRRWWZYJNCNX-UHFFFAOYSA-N 477.287 3.718 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)N(C)C)cc1 10219126 OTGBQRJLRHQXCI-XMMPIXPASA-N 457.530 3.524 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(C(C)C)cc2)cc1 10450051 JLRPTFNZLIRPSS-UHFFFAOYSA-N 457.640 3.916 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)c1cc2ccccc2cc1O 10659918 NWXKTLCXMKUKIO-UHFFFAOYSA-N 471.307 3.528 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CNc2cc3c(cc2Br)OCCO3)cc1 11624634 FNIKYPSQITXOCR-UHFFFAOYSA-N 462.344 3.753 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 12696700 LHPMEEISHJOWQO-VQHVLOKHSA-N 469.856 3.743 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)n2)cc1 12738788 RKQXQZLOFBCLJF-UHFFFAOYSA-N 467.378 3.858 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc1S(=O)(=O)N1CCCCC1 12761561 DPDJKUBBQQQIRA-GOSISDBHSA-N 489.594 3.513 0 40 JHAB CCOc1ccc(NC(=O)/C=C/c2cccc(OC)c2OC)cc1S(=O)(=O)N1CCCC1 12782971 VFCZTRPTUAGOIG-JLHYYAGUSA-N 460.552 3.539 0 40 JHAB CCC(=O)c1ccc(OC[C@@H](O)Cn2c(=O)n3nc(-c4ccc(OC)cc4)nc3c3ccccc32)cc1 12949336 NPVFLWMUWBEGGD-FQEVSTJZSA-N 498.539 3.752 0 40 JHAB CCOC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2Cl)sc(C(=O)N(C)C)c1C 13040149 SSCGTDYDTOGKDU-ZDUSSCGKSA-N 451.976 3.878 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2ccccc2F)c2nnnn2Cc2ccc(F)cc2)CC1 13504862 FSZCQNXBTAEGDB-VWLOTQADSA-N 476.531 3.920 0 40 JHAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507217 DNNXGVOFDNGAFJ-QHCPKHFHSA-N 480.952 3.891 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 13571798 QZWYRNFYMAGBNJ-ZNFPLGDCSA-N 464.421 3.709 0 40 JHAB Cc1ccc(C)c(N2C(=O)C[C@H](SC(=S)N3CCN(Cc4ccccc4)CC3)C2=O)c1 13576814 KFBYISQUCQOGDS-NRFANRHFSA-N 453.633 3.771 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1OC 13942531 PSXQPQVOYNTURW-MRXNPFEDSA-N 452.536 3.945 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccc3c(c2)CCC3)cs1 14129055 DJGFEIACMHKSGO-UHFFFAOYSA-N 483.615 3.880 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccccc3N3CCCC3=O)cc2)cc1 14141742 XECVOOGAMOPPOF-UHFFFAOYSA-N 491.569 3.747 0 40 JHAB COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1OC 14141799 IJIPIZMSNFFNSQ-UHFFFAOYSA-N 494.613 3.766 0 40 JHAB O=C(CSc1ncccc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2 14241736 QYIITOPZTNEDHC-FQEVSTJZSA-N 490.585 3.545 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCCn2c(=O)oc3ccccc32)c1 15432752 HNHNUTLZZCVQMM-UHFFFAOYSA-N 481.530 3.823 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(C)c2)c2ccccc23)cc1Cl 15728275 FYMNPXUIUPADSR-VWLOTQADSA-N 496.972 3.818 0 40 JHAB COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]3C1=O 15905605 XBSGBSZYMURQLQ-MDPIYQRISA-N 460.408 3.519 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](Cc3ccccc3)N[C@@]23C(=O)Nc2ccccc23)cc1 16026693 FFOALPJGGMCZEU-QSJFZTKYSA-N 469.541 3.870 0 40 JHAB biogenic Cc1ccc(F)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1 17121262 KJKYOBVZTJMNEU-UHFFFAOYSA-N 472.976 3.785 0 40 JHAB c1nc(NCCN2CCOCC2)c2sc3nc(N4CCCCC4)c4c(c3c2n1)CCCC4 19873422 OAYWVCDTVSMRIF-UHFFFAOYSA-N 452.628 3.853 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C)cc1OC 20005286 VQPFLNCBKWFGBD-NRFANRHFSA-N 468.575 3.849 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)ccc1OC 20025088 SOYRJMVKAUWZAZ-AWEZNQCLSA-N 469.401 3.979 0 40 JHAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc23)cc1 20574199 JDIRDTMRNLQVNA-AREMUKBSSA-N 473.554 3.922 0 40 JHAB Cc1ccc([C@H](c2c(O)cc(C)n(Cc3ccccn3)c2=O)N2CCN(c3ccccn3)CC2)cc1 22698019 HHAOGMKKBNRPLT-MUUNZHRXSA-N 481.600 3.921 0 40 JHAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1 26114292 JFPHUJMPPUSUBO-GOSISDBHSA-N 485.587 3.710 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCc2[nH]c3ccc(Br)cc3c2C1 28320307 WIFPIIUJJAPARB-UHFFFAOYSA-N 463.353 3.839 0 40 JHAB COc1cc(/C=C/C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc(OC)c1OC 32772517 BGHGJFMCJBVKRY-RGPPVUSESA-N 466.534 3.532 0 40 JHAB COc1ccc([C@H](CNC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)N2CCCCC2)cc1 32902360 AJTJVAKBYYWZFN-OFVILXPXSA-N 451.592 3.967 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1 32974857 XDQGDGGKBKAUOB-UHFFFAOYSA-N 493.589 3.793 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)[nH]c(=O)c2c1C 36697682 BIYKOMTWKNFGHK-SJLPKXTDSA-N 456.637 3.614 0 40 JHAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1 40266388 CREXYQHQGLNEEU-DQEYMECFSA-N 467.529 3.884 0 40 JHAB CCn1nc(-c2ccc(C)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)c2c(c1=O)CCCC2 46027518 VOUJLQYQNRUOJJ-UHFFFAOYSA-N 453.564 3.927 0 40 JHAB COc1c(Br)cc(Cl)cc1S(=O)(=O)N(CCN(C)C)Cc1ccc(C)o1 59747311 FLNMYQZZMXWLEO-UHFFFAOYSA-N 465.797 3.765 0 40 JHAB Cc1nc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N(C)C4CCCCC4)c(F)c3)CC2)cn1C 70006173 LFAUMTYFIYMNLH-UHFFFAOYSA-N 491.633 3.676 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cn1 71961916 WRTSWYWIRUTQSY-HXUWFJFHSA-N 464.397 3.533 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 109030071 NUIYFBGQPBWTPS-UHFFFAOYSA-N 488.013 3.972 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)OCCO2 222733174 OOFRYTWUWVHCSX-VQIMIIECSA-N 478.998 3.530 0 40 JHAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)OC)cc1 223698861 PJRDYIMHPBAODL-XZOQPEGZSA-N 450.564 3.807 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C(=O)OC 223743680 QKPGQPOXCFJFCK-DHIUTWEWSA-N 478.574 3.585 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223826641 MZDPDCVPOZZESZ-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224125828 IMAAILJEJGTCGT-QHCPKHFHSA-N 485.650 3.627 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224619880 QUHUZFBOSQQUNY-XMMPIXPASA-N 457.640 3.760 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224997502 KVNONMSCNLVOMA-QFIPXVFZSA-N 499.677 3.524 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)s2)cc1 225369165 HLAPYAOSYSQBBY-CYBMUJFWSA-N 450.973 3.960 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225716422 HHXGYOFIVLBKKL-XMMPIXPASA-N 487.666 3.873 0 40 JHAB COc1cccc(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)c1OCc1ccccn1 257249181 JHDUZVDIJZHMJY-FQEVSTJZSA-N 472.545 3.648 0 40 JHAB O=C(O)c1cnc(N2CCN(CCOc3ccc(F)cc3)CC2)nc1CCCc1ccccc1 257339043 YZYRLWGBFZHJSQ-UHFFFAOYSA-N 464.541 3.690 0 40 JHAB CCn1c(CCC(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccc(C)nc34)C2)nc2ccccc21 257343607 ZTRNDSVIPTXLEJ-MUUNZHRXSA-N 486.620 3.730 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(C)c3)CC2)cc1 408558330 QPLYSENIUXYEFE-UHFFFAOYSA-N 474.579 3.610 0 40 JHAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 408563077 TZCHLRPFBPCFNO-UHFFFAOYSA-N 473.336 3.966 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)sc2c1CCN(C)C2 408618404 KFYAXISRBQGRKB-UHFFFAOYSA-N 465.380 3.639 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)c1 408638119 BGZKGPSKPYCTPL-DKYNXLSCSA-N 472.541 3.964 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)cc3)C(=O)[C@@H]21 408656020 FDHWVWLDNDAIDE-IZSMGAQTSA-N 458.514 3.801 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1 408664640 QUTDGLCSXOGSQS-FGZHOGPDSA-N 492.528 3.729 0 40 JHAB Cc1cccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167645 QUMYFYSRDMSSFD-DEOSSOPVSA-N 459.590 3.850 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1Br 958137 XBIGFRCRSZPYIB-UHFFFAOYSA-N 452.301 3.833 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)nnc1-c1ccncc1 1338797 MEBQEHGUAMWDHN-UHFFFAOYSA-N 458.547 3.789 0 40 JHAB CC1(C)Oc2ccc(C(=O)N3CCc4ccccc43)cc2N(CC(=O)NCc2ccccc2)C1=O 1355457 SRAVKDAQRCXJOT-UHFFFAOYSA-N 469.541 3.710 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374556 OLEXWGVJRVUUJW-QHCPKHFHSA-N 474.521 3.911 0 40 JHAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O 2158132 LDJHQNUGYVSZMZ-IERDGZPVSA-N 462.502 3.779 0 40 JHAB biogenic COC(=O)[C@@H](C)Sc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2274358 BXOZSYLWNUTXKH-CZUORRHYSA-N 484.603 3.846 0 40 JHAB Cc1cc(I)ccc1-n1cc2c(c1-c1ccccc1)c(=O)n(C)c(=O)n2C 2368976 IZYIBSDADJORQK-UHFFFAOYSA-N 471.298 3.608 0 40 JHAB CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccc(Br)cc3)N2C1=O 2487239 CYEZIYRAIFMZRL-GDBMZVCRSA-N 453.358 3.677 0 40 JHAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 2601811 TWYIRKAKKIDFNP-QGZVFWFLSA-N 476.551 3.701 0 40 JHAB COc1cc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc(OC)c1 2693078 CKDHHDDVRFNJNG-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(Cl)cc1F 3313954 GDYORDKLNJVBHA-UHFFFAOYSA-N 473.865 3.652 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1 3385308 JOMIAIQYUNJIDH-UHFFFAOYSA-N 487.531 3.534 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nc2ccccc2s1 3396181 GAQAVGHYGDOIJK-YBJDMEARSA-N 451.957 3.571 0 40 JHAB Cn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 3447339 QBQWWUMGBGINME-UHFFFAOYSA-N 488.525 3.645 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NC[C@H]3CCCO3)cc2c1 6196710 NYJKOQYCADXOGM-JOCHJYFZSA-N 451.592 3.983 0 40 JHAB COc1ccc([C@H]2[C@H](C(=O)OCC(=O)NC(C)(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC 8670725 QSGBUTLVYIZKDF-NLFFAJNJSA-N 482.577 3.954 0 40 JHAB C[C@@H](NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1 8749853 XCYOEGSCTWJMNN-LLVKDONJSA-N 458.278 3.614 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3cc(OCC)c(N4CCOCC4)cc3OCC)CC2=O)cc1 8826494 FFAJXFHCOPDTOZ-LJQANCHMSA-N 497.592 3.711 0 40 JHAB CCn1c(Cc2ccccc2)nnc1SCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC 9126347 INKWOFMYRKSPIJ-UHFFFAOYSA-N 484.651 3.801 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1 9207679 BCUYMSQIBHDLAC-INIZCTEOSA-N 458.609 3.712 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3O)[nH]n2)sc2c1CCCC2 9242690 JPDVSFMELHLFON-UHFFFAOYSA-N 454.552 3.660 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)C1=O 9257940 SSPRMCHZTRQZFR-WXVAWEFUSA-N 469.497 3.643 0 40 JHAB COc1cc(-c2nnc(NC(=O)c3ccccc3I)o2)cc(OC)c1OC 9274730 PNEKHMUYWDVHBA-UHFFFAOYSA-N 481.246 3.619 0 40 JHAB CCn1c(S[C@@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1N1CCOCC1 9336628 GECOZRUFJFJFPO-AWEZNQCLSA-N 468.608 3.953 0 40 JHAB O=C(CSCC(=O)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1 9393290 HKKDUAPSUILPNG-UHFFFAOYSA-N 452.605 3.831 0 40 JHAB O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 9544994 MMVPSFMZSNTFDL-UHFFFAOYSA-N 487.597 3.881 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@](C)(CC(C)C)C2=O)cc1 9661738 INFOPUJJSQXKOP-ATIYNZHBSA-N 462.550 3.730 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)c(OC)c1 11332289 HHVPBCFOHALZJD-UHFFFAOYSA-N 498.557 3.917 0 40 JHAB O=C(CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)Nc1cc(F)cc(F)c1 11539127 UONLZOGOHXEYRJ-UHFFFAOYSA-N 472.521 3.574 0 40 JHAB CCCCC[C@H]1CCC(=O)N1CCNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 12437131 LDUDXNOCHPPRAH-URXFXBBRSA-N 475.589 3.581 0 40 JHAB O=S(=O)(c1ccc(Sc2nnc(-c3ccccc3)c3ccccc23)nc1)N1CCOCC1 12554495 MKIFCKVUMVUQRU-UHFFFAOYSA-N 464.572 3.864 0 40 JHAB CCNC(=O)NC(=O)[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1 12689446 HMZFHBULIJQGGQ-FUHWJXTLSA-N 471.608 3.865 0 40 JHAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(N2CCCCC2=O)cc1 12790202 FLCRDJWZYPODPW-NRFANRHFSA-N 466.534 3.523 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 12906623 SUFLJRICTVUNDX-UHFFFAOYSA-N 471.623 3.969 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN[C@@H](C)c2ccc3ccccc3c2)c(=O)[nH]c1=O 13042181 QHQQSCXRUTUVQX-IBGZPJMESA-N 479.625 3.802 0 40 JHAB CCC(=O)c1ccc(OCC(=O)N(CC(=O)Nc2ccccc2OC)Cc2ccco2)cc1 13071488 PFDKYUIZNHMRDD-UHFFFAOYSA-N 450.491 3.927 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nc4nc(C)cc(C)n4n3)[C@H](c3ccco3)C2)cc1 13114659 JSOFFJRFQZBBMV-IBGZPJMESA-N 462.535 3.813 0 40 JHAB NC(=O)C1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1 13148026 ZFCWOTSLKTXDKN-UHFFFAOYSA-N 496.408 3.700 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13508795 CVQXZXUEAREWRG-SANMLTNESA-N 471.561 3.585 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 13572530 XFKBDQHCNPGQJQ-PKOBYXMFSA-N 499.658 3.881 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(Cl)cc4)sc3c2)CC1 13719439 SSMDKZROLPJOKY-UHFFFAOYSA-N 493.994 3.776 0 40 JHAB Nc1nonc1C(=O)NCCNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 13942031 NDYASNPZEBTAJD-UHFFFAOYSA-N 451.914 3.557 0 40 JHAB CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccc(C)cc3C)n2CC)s1 13956240 WLFNVLKGORUIEK-CQSZACIVSA-N 473.628 3.629 0 40 JHAB CCCn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1 13984048 VWBSMGFTNCQOMB-UHFFFAOYSA-N 463.492 3.965 0 40 JHAB in-vitro C[C@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 14246988 DZWBVCNTTMTMGD-SFHVURJKSA-N 460.559 3.737 0 40 JHAB CC(=O)Nc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 15674278 GZSFNNWDHVHMCT-MJGOQNOKSA-N 462.428 3.902 0 40 JHAB biogenic,in-vitro O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 16308467 CDBBAOTYDMDDIE-JXFKEZNVSA-N 488.997 3.651 0 40 JHAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 16524771 UVNQAHCOROSHEL-UHFFFAOYSA-N 476.904 3.732 0 40 JHAB O=C(COC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccccc1 16684464 AEEGIASSAQFOPT-UHFFFAOYSA-N 458.543 3.886 0 40 JHAB COc1ccc(/C=C/c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1OC 16742149 KBSZTKMIGVTJLO-FHZYVREQSA-N 470.348 3.649 0 40 JHAB COc1ccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 16953765 ZRDREEMYHXHEOF-UHFFFAOYSA-N 452.514 3.725 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)c(OC)c1 17053555 JHZKPACAXAXOPA-UHFFFAOYSA-N 499.531 3.902 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 17605233 JZZYKLUUJQIZOT-UHFFFAOYSA-N 461.971 3.894 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)cc1OC 20005357 TUDXLOWJJPXGBA-FQEVSTJZSA-N 474.966 3.886 0 40 JHAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)CC1=O 20213500 DKZRDVNARJZVOA-MRXNPFEDSA-N 482.562 3.899 0 40 JHAB Cc1coc2cc3oc(=O)c(CC(=O)NCC4(N5CCN(C)CC5)CCCCC4)c(C)c3cc12 20624776 VJVBUBJTKSAUFU-UHFFFAOYSA-N 465.594 3.765 0 40 JHAB Cc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)N4CCN(c5ccccc5)CC4)cc23)cc1 21867245 XBRZLSUGUDALOK-UHFFFAOYSA-N 464.529 3.921 0 40 JHAB O=S(=O)(Nc1ccccn1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 22513676 NSEWQALXLMDRGN-UHFFFAOYSA-N 474.383 3.507 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)c3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1 22920163 HOMYAHGTCQRRCA-ZCNNSNEGSA-N 493.677 3.835 0 40 JHAB CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 23381260 QIBZXBNZQIKKOY-UHFFFAOYSA-N 471.549 3.630 0 40 JHAB CCc1sc(-c2nnc(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)o2)cc1C 23967661 YQOGBPUCNORDLM-UHFFFAOYSA-N 472.636 3.664 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1ccccc1 24168570 ULEQHBKZLDVRNA-UHFFFAOYSA-N 454.552 3.888 0 40 JHAB O=C(Nc1ccc(-n2ccnc2)nc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 24749865 YUAXUZLBWCQFTH-UHFFFAOYSA-N 494.621 3.685 0 40 JHAB COc1ccc(C(=O)N2CCN(C(=O)CCC(=O)c3ccc4ccccc4c3)CC2)cc1OC 25733774 NAJOABJKUIIYHF-UHFFFAOYSA-N 460.530 3.805 0 40 JHAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)c1ccccc1 28207067 PYDBMMHSUNMKTB-HXUWFJFHSA-N 461.587 3.789 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3nc4ccccc4[nH]3)ccc2Cl)C[C@@H](C)O1 32738343 ZCRGFAHDZNOAMP-ZNMIVQPWSA-N 476.986 3.505 0 40 JHAB O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 32743647 DMKIIKIUZXTDDP-UHFFFAOYSA-N 460.603 3.746 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C(C)C)CC1 32946986 MJLOFTQHPHYNBB-AWEZNQCLSA-N 466.003 3.913 0 40 JHAB COc1ccc(NC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc1Cl 33325450 CUGYHWLCKUVGDZ-ZDUSSCGKSA-N 451.957 3.886 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)cc1 35074802 CCDYQZWQEXKZQE-MRXNPFEDSA-N 467.595 3.537 0 40 JHAB COC(=O)C[C@H](NC(=O)CCCc1nc(C(C)(C)C)no1)c1cccc(Br)c1 58003371 UCNSCQRQAYLJKF-HNNXBMFYSA-N 452.349 3.873 0 40 JHAB Cc1cc(C(=O)Nc2ccc3oc(=O)n(CC(=O)N4CCCCC4)c3c2)c2ccc(F)cc2n1 58009591 UJISIKVUCMTMST-UHFFFAOYSA-N 462.481 3.855 0 40 JHAB CN(CC(=O)N1CC(C)(C)[C@H]1c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 58065448 IKJDXDNDCSMYIZ-LJQANCHMSA-N 451.386 3.679 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c1 64590659 HXDNZGNENQQKIK-UHFFFAOYSA-N 451.533 3.786 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N(CCC)CCC)c(=O)n4ccn3n2)cc1 67290660 JRKJVUGUXOFCTE-UHFFFAOYSA-N 464.570 3.638 0 40 JHAB CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3Br)c2C)cc1 67322360 RLVKUAGTANMKAA-UHFFFAOYSA-N 458.316 3.639 0 40 JHAB COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)sc1Cc1ccccc1 95479415 VGWMDGTUFMCUJN-KRWDZBQOSA-N 478.530 3.639 0 40 JHAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)NC[C@H]2CCCO2)c2ccccc12 111673222 FUBQIAVZKPJICF-SPMKTWQFSA-N 474.586 3.541 0 40 JHAB c1ccc(-c2ccn(OB(On3ccc(-c4ccccc4)n3)On3ccc(-c4ccccc4)n3)n2)cc1 197287638 FEQLNWQFIWTZRJ-UHFFFAOYSA-N 488.316 3.948 0 40 JHAB COC(=O)c1cn(C(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c2ccccc12 222597835 FJKSARALSDFHEW-ZDUSSCGKSA-N 464.927 3.585 0 40 JHAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(N2CCOCC2)cc1 223927587 VFWBFQNAOPVWHY-BJKOFHAPSA-N 463.607 3.543 0 40 JHAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224245183 JGZGLOYAOOUDQQ-IBGZPJMESA-N 457.017 3.656 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224262255 PTAQWVPPRFWKFX-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB COC(=O)CSc1nnc(NC(=O)COc2ccc(C(C)C)cc2Br)s1 224390382 NVAVPUSQISYCOS-UHFFFAOYSA-N 460.375 3.707 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCC(C)C)cc1 224477313 DATMBXPKEWGDBF-LJQANCHMSA-N 456.583 3.835 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccccc1CN1CCCC1 224772266 PFAQAULJYIOHFL-UHFFFAOYSA-N 481.593 3.933 0 40 JHAB COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)S(C)(=O)=O)c1 224796676 KXMXZERMTJQASG-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O 224979795 QAJKXTYDXANHEO-SFHVURJKSA-N 460.581 3.705 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)c(C)c1 247850343 AEWDXOCFAGWXFQ-RSYZFUPGSA-N 489.535 3.778 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260744297 OEVNLFYSWWMYEM-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260911911 QVROZAWBGXPXDF-JOCHJYFZSA-N 487.666 3.731 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1cccc(F)c1 408549807 ZLIOFSRELZWQLS-RQZCQDPDSA-N 462.861 3.523 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 408583771 JYGMSSGINZNDRW-UHFFFAOYSA-N 465.575 3.737 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408612114 YMBSOJBUIKOXOQ-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)c1 408663874 PBDQRFMDMJILGQ-PZVOEZMOSA-N 474.513 3.582 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@@H]12 408670695 XSRXACUGHMYTIY-NAYASGRBSA-N 464.905 3.837 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4F)CC3)c2)CC1 408701771 FMVQWSXBAYTSEA-UHFFFAOYSA-N 480.005 3.862 0 40 JHAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409063686 AZXYMYHXLMORJS-GWLUTCJNSA-O 452.893 3.504 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 409074794 RQQPGYZXJDBCAI-VBEHJTROSA-N 474.922 3.955 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2CC)cc1 409170915 XEEQWRYZCYXENQ-MRXNPFEDSA-N 485.585 3.814 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c1OCC(=O)O 409365401 ZFEZWAPSYPLMLS-RQZCQDPDSA-N 461.879 3.731 0 40 JHAB CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(Br)c(C)c3C)c(=O)c2c1C 409368757 KYOLAGFZZQUNEG-UHFFFAOYSA-N 478.368 3.961 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2cc(C)cc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409369716 FEVCQMLOWXSKTN-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2CC)cc1 409386207 RJNRPIFBNHAZKP-UHFFFAOYSA-N 458.515 3.924 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4CC4)cc3)CC2)cc1 1527344783 XQMHRZIITMEIRB-UHFFFAOYSA-N 456.564 3.780 0 40 JHAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1 624345 MGLGHCULOOQRTP-UHFFFAOYSA-N 465.575 3.600 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(C)c1C 903520 KIPTUXQOBLKOFW-FQEVSTJZSA-N 464.570 3.729 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 927447 SCUHPDZSNPZCRA-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1 987055 ZHARNQJXIAYURB-UHFFFAOYSA-N 484.359 3.964 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373057 CLRAOOWWYSYPKG-UHFFFAOYSA-N 484.560 3.984 0 40 JHAB CCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1OC 2394109 VJHMCDAEMBBGQN-BOPFTXTBSA-N 458.337 3.536 0 40 JHAB COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc(OC)c1OC 3372080 CUHWXNFKICGSPZ-UHFFFAOYSA-N 481.530 3.794 0 40 JHAB COc1ccc([C@H](CNC(=O)COc2ccc(F)cc2Br)N2CCCC2)cc1 3459071 DICBCOLAMXQRGX-IBGZPJMESA-N 451.336 3.929 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C(N)=O)C1 4177430 DUAUJWUGOQNYPH-JYJNAYRXSA-N 489.663 3.891 0 40 JHAB COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)ccc1OC(C)=O 4178243 QNOYWDIHWZJLIY-UHFFFAOYSA-N 456.535 3.853 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)c1ccc(Cl)s1)n2C 6143015 CPPWRRRDUGZPRP-UHFFFAOYSA-N 498.026 3.677 0 40 JHAB O=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12 6147886 XSZVJNIRTFTTED-DZWGLGNASA-N 452.510 3.687 0 40 JHAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)NC[C@H](CC(=O)O)c3ccc(Cl)cc3)cc2O1 8764441 FDRVVAVFTDUHLG-AWEZNQCLSA-N 461.898 3.543 0 40 JHAB biogenic COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccncc5)c(=O)n42)c2ccccc2CC3)cc1OC 8842973 BHNVZXSGQCVSHT-GVMLUORFSA-N 481.577 3.731 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccccc3)cs2)c1 8850006 WWYTWJIAHAZENN-UHFFFAOYSA-N 454.577 3.691 0 40 JHAB Cc1nc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 8893594 GMHPIZHVJUHSJH-SFHVURJKSA-N 475.661 3.925 0 40 JHAB Cc1csc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)cc(=O)n12 8899758 HLICPRDZNIKVBI-KRWDZBQOSA-N 457.556 3.933 0 40 JHAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2cccs2)CC1 8904533 REZLAIRYJVSFIC-UHFFFAOYSA-N 451.017 3.833 0 40 JHAB Cc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9210817 XJYNZXBKEMKXOO-OAHLLOKOSA-N 467.932 3.834 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)C(=O)[C@H]2C)cc1 9252497 UCNRIVGZZWQQAR-KOSHJBKYSA-N 465.550 3.827 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 9261950 DTJPHYZHQLYNNF-UHFFFAOYSA-N 461.547 3.889 0 40 JHAB COC(=O)c1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9293398 RKNHEBBBRCJPIE-BJKOFHAPSA-N 451.486 3.981 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](Nc3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)C2=O)cc1 9322276 UIYVKQHNAMKCJV-OAQYLSRUSA-N 485.949 3.893 0 40 JHAB O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9337670 URQCCLMDYHCGKN-UHFFFAOYSA-N 498.004 3.767 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)n1 9379079 ZBOWQVKCHZHKGO-VWLOTQADSA-N 453.506 3.626 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 9425413 WQNDDDOOTRAKJB-BHIYHBOVSA-N 471.641 3.696 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)Cc2ccco2)cc1 9446126 FAAMQHRUKBBMER-UHFFFAOYSA-N 456.520 3.579 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(C(=O)OC)cc3)[C@H]2C1=O 9461832 PHYDEOSRZXMINB-SMIHKQSGSA-N 472.497 3.923 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)sc2c1CCC2 9493228 HWKRRDFITBZIGC-UHFFFAOYSA-N 479.554 3.831 0 40 JHAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc3ccccc3c2=O)c1 9508224 VOGNPWZFHYCVBM-UHFFFAOYSA-N 457.515 3.595 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9526128 AIEWLPFIQKWLRA-MHZLTWQESA-N 467.525 3.680 0 40 JHAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)S(=O)(=O)c1ccc2ccccc2c1 9592552 JMKWFMKCMGJCMC-UHFFFAOYSA-N 481.555 3.951 0 40 JHAB C[C@H](Oc1cccc(C(=O)NCc2ccccc2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 9608920 XWXCIXHLESMEFR-FQEVSTJZSA-N 459.546 3.859 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)c(Cl)c1 9665951 WFGDWXJSKQJEPH-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB Cc1n[nH]c(C)c1SCC(=O)OCC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 9670281 WXLOFJVUCJLRIN-OAHLLOKOSA-N 466.563 3.792 0 40 JHAB CCCNC(=O)[C@@H]1CN(CC(=O)Nc2cccc(-c3csc(C)n3)c2)c2ccccc2O1 9672413 YMFIRHLNWVQQJR-QFIPXVFZSA-N 450.564 3.851 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 9884793 XWJDDTBAJMNPRA-HNNXBMFYSA-N 466.592 3.779 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2CC(C)C)c1 9934219 LFIPQNDZJFHLTI-OAQYLSRUSA-N 451.523 3.994 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)cc1C 9974379 ZIZUBSSAHOOIMQ-OAHLLOKOSA-N 467.385 3.806 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1NS(C)(=O)=O 10358657 ZVGUJOVBARHTHS-UHFFFAOYSA-N 477.539 3.559 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 10545611 VXXMFXUSTHQELY-MRXNPFEDSA-N 458.559 3.752 0 40 JHAB O=C(NCc1coc(-c2cccs2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 10875045 LNFYGZCUSJDRRT-INIZCTEOSA-N 451.957 3.526 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3c(Cl)cccc3Cl)CC2)cc1 11000273 PFBOWEMELPQMPT-UHFFFAOYSA-N 457.379 3.604 0 40 JHAB COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(OC)c5)CC4)c3C2=O)cc1 12242886 UQWGLUWARWEGNX-UHFFFAOYSA-N 471.557 3.822 0 40 JHAB COc1ccc(NC(=O)c2c(F)c(F)c3c(c2F)N(Cc2ccco2)CCS3(=O)=O)cc1 12324752 HIYSLDLODQQICN-UHFFFAOYSA-N 466.437 3.752 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(F)cc1F 12540515 XXDFCUFXUGVYOZ-NRFANRHFSA-N 476.501 3.635 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 12567892 ASKXJMQBVMMGRO-UKTHLTGXSA-N 470.591 3.694 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NC(=O)[C@H]1COc2ccccc2O1 12591661 UPEOBNZISOCLTQ-GOSISDBHSA-N 478.555 3.571 0 40 JHAB CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1Cc1ccccc1)N(C)C 12940218 TZRYFRADSQLORA-LJQANCHMSA-N 465.579 3.645 0 40 JHAB COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)c23)cc1 13005443 WJIJKZBQLLCOLH-UHFFFAOYSA-N 496.614 3.886 0 40 JHAB CC(C)Cc1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 13040297 XTZXKEJRGXCIRQ-IBGZPJMESA-N 478.058 3.722 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 13059688 AFRFTYJHRXCTNA-UHFFFAOYSA-N 450.004 3.717 0 40 JHAB Cn1c(SCc2ccc(Cl)cc2)nc(=O)c2c1NC(=O)C[C@H]2c1ccc2c(c1)OCO2 13567500 VHRBTSDVTJNAKC-HNNXBMFYSA-N 455.923 3.929 0 40 JHAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 14233125 GXAZYUIAJHUICX-DEOSSOPVSA-N 451.910 3.929 0 40 JHAB COc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1NS(=O)(=O)c1ccc(F)cc1 14367885 IRTUIMQFJCOLES-FPTDNZKUSA-N 472.494 3.802 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)Cc2ccco2)cc1 15315174 XDMQMYAFOUOJMF-UHFFFAOYSA-N 456.520 3.711 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3OC)cc21 15781411 VCWZBAZWSPLPIP-UHFFFAOYSA-N 452.598 3.605 0 40 JHAB COc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC(F)F 16050436 BBRPODFVGRPIHE-INIZCTEOSA-N 497.564 3.540 0 40 JHAB CCCCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@H](C(C)(C)C)C2 16741902 CTYOLVMVUAHAGL-GJZGRUSLSA-N 454.658 3.945 0 40 JHAB CCOC(=O)c1cc(CSC[C@@H](O)[C@@H](O)CSCc2cc(C(=O)OCC)oc2C)c(C)o1 19626905 UUQUIGQQFNXNJU-HDICACEKSA-N 486.608 3.731 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1 20006810 MTRBLKJMYIQEHV-KNQAVFIVSA-N 452.576 3.771 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2cccc(Br)c2)cc1S(=O)(=O)NC(C)C 20024713 YMEGTHXANCIVSV-ZDUSSCGKSA-N 455.374 3.635 0 40 JHAB CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c(Br)c1 20036689 CGTXOTADBXVSNF-UHFFFAOYSA-N 485.400 3.724 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3cccc(F)c3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786799 NBSAUSPTBPBYRU-LJQANCHMSA-N 458.511 3.709 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC 22233619 OGFYFEJZOUNMQD-UHFFFAOYSA-N 488.537 3.827 0 40 JHAB Cc1ccc([C@H](C)NC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cc1C 22614941 TVINWQMDNUTUOE-IBGZPJMESA-N 484.574 3.718 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2ccc(OCC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 22626285 MZSCXSVUTSBYJF-IBGZPJMESA-N 474.583 3.577 0 40 JHAB CCOc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4ccccc43)n2)cc1 23126922 MPHWZKDKJMOYQW-UHFFFAOYSA-N 468.513 3.903 0 40 JHAB COc1cc(C(=O)N2CCN(CCN3CCCC3)CC2)ccc1OCc1ccccc1Cl 23254249 BGJYBIJPMAUUFL-UHFFFAOYSA-N 458.002 3.781 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)COc2ccc(F)cc2Br)cc1OCC 23532741 CRAVZTWVDWGFDM-UHFFFAOYSA-N 483.334 3.862 0 40 JHAB O=C(CN1CCOCC1)Nc1cccc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)c1 23956908 JPYRVYZJLLSJKX-UHFFFAOYSA-N 451.548 3.909 0 40 JHAB Cc1c(C(=O)N2CCC[C@H]2c2nnc3ccccn23)cnn1-c1ccc(Br)cc1 26555978 IKFPCTWNRRXBRB-SFHVURJKSA-N 451.328 3.963 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@@H](C)c3nc(C(C)C)no3)nc2c1 27810257 RPWBKWTVLMNOMZ-DZGCQCFKSA-N 458.540 3.722 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)CC2=O)c(OC)c1 32678680 KQVRDLSSLZGSRD-HNNXBMFYSA-N 496.951 3.951 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)n(C)c1 32885764 GROYDBKRASMMPR-UHFFFAOYSA-N 451.932 3.721 0 40 JHAB CCOc1cccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2C)c1 41089577 QLDKNFPXBIYPAC-UHFFFAOYSA-N 461.474 3.912 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c(OC)c1OC 44904497 YRYCELKTHQENLH-NTUHNPAUSA-N 469.519 3.560 0 40 JHAB CC(C)c1ccc(C(=O)N2CCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)cc1 46575845 GWVDDXPEQRVYKU-UHFFFAOYSA-N 488.588 3.970 0 40 JHAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)NCCCc1ccccc1 49004119 FAQBOFQUSJYQKZ-UHFFFAOYSA-N 494.642 3.778 0 40 JHAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1cccc(Cl)c1 51316901 PWPFSFCDRGSGGM-UHFFFAOYSA-N 458.703 3.613 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3)CC2)cc1 57316499 UIZUQCQGITWREX-OUKQBFOZSA-N 490.585 3.777 0 40 JHAB CCCCn1nc(C)c(/C=C/C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1Cl 58160474 FAUXHBYRCLBVSA-CMDGGOBGSA-N 461.969 3.580 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 59641954 USSXDMVWJCMIRZ-VLOXRPPESA-N 498.626 3.576 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)O[C@H]1CC(O)=NC1=O)OCC1c2ccccc2-c2ccccc21 64219241 ZHFGVJCXUUTDSS-ZEQRLZLVSA-N 484.508 3.935 0 40 JHAB Cc1cc(C)n(CCc2nc3c4ccccc4n(Cc4ccc(F)cc4Cl)c(=O)n3n2)n1 65534986 ZDZRZPBCZHWCHF-UHFFFAOYSA-N 450.905 3.941 0 40 JHAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)NCCc3coc(-c4ccccc4)n3)cc2)cc1 65565260 OXNIAMDTJIKDMR-UHFFFAOYSA-N 498.582 3.939 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1F)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C 67189957 UMZAGWXOVGMAJB-LJQANCHMSA-N 466.542 3.610 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)NCc1ccc(F)cc1Cl 67689473 MBXXLEQMVWWICJ-UHFFFAOYSA-N 486.330 3.974 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1ccc(Br)cc1 67689507 RAHPGLICTUUKPM-UHFFFAOYSA-N 484.375 3.869 0 40 JHAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)C2CCCCC2)cc1 67896677 DMCKNKJNROBHCI-RCZVLFRGSA-N 452.551 3.675 0 40 JHAB biogenic,in-vitro CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)Nc1ccccc1OC 72191495 QSIMKTVYFUKYIN-AWEZNQCLSA-N 455.540 3.909 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(N5CCNC5=O)cc4)CC3)c2c1C 84065513 QQIFTXQBHBBOJX-UHFFFAOYSA-N 450.568 3.693 0 40 JHAB Cc1ccc(NC(=O)c2cccnc2Sc2ccccc2)cc1S(=O)(=O)N1CCOCC1 89651263 PDYJCJQRCVCGJB-UHFFFAOYSA-N 469.588 3.814 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 103460039 FFZPMNKNCANKIU-IZFXNUPESA-N 476.960 3.977 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1 107665274 LDQJBGHKSLURNB-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)c1 109035901 FZORFHTZURXIEJ-UDWIEESQSA-N 469.453 3.956 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223146166 BDRVWXOCLCLLHN-FQEVSTJZSA-N 498.020 3.579 0 40 JHAB Cc1cc(C)cc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224277914 LHFKTDJRLTUZJL-UHFFFAOYSA-N 462.637 3.516 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1N1C(=O)CCC1=O 224750495 YCKHFDZIMUXQRS-UHFFFAOYSA-N 473.732 3.565 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225115304 GECGSTJDDMXNOQ-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c2ccccc2O1 225297485 OBWTUGOWYSINOH-GCJKJVERSA-N 458.580 3.803 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 260805371 BTPRJLXMCAUKID-OALUTQOASA-N 495.601 3.979 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)Nc1ccc(Br)cc1 408652738 CSEZEEJHOWHYRW-KDURUIRLSA-N 483.318 3.700 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408663747 OOPCBNFCAZVKMC-MFRYECHYSA-N 484.430 3.812 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)c1C 408664179 NVIKXGDPYHCTMS-VNRYTLISSA-N 472.541 3.964 0 40 JHAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)NC1CCCCC1 408668701 DTROXNJFQCGPOT-ZQFKLAOWSA-N 493.401 3.834 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)Nn4c(C)ccc4C)cc3)CC2=O)cc1 408686228 QZPMDBSLTLWSDP-FQEVSTJZSA-N 460.534 3.879 0 40 JHAB Cc1cccc(N(CCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 408693875 AGKTXDVREPHEOJ-UHFFFAOYSA-N 464.031 3.852 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1 409150860 FKGNKWQJOAWLEC-CXUHLZMHSA-N 463.309 3.838 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1O 409161407 URBXPAIWVKEQPB-CXUHLZMHSA-N 463.309 3.838 0 40 JHAB COc1cccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c1O[C@@H](C)C(=O)O 409250324 XBHBNMMQCPLBIC-FSKGUYTJSA-N 465.289 3.947 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 409387723 BFYCCPPDYIRWNT-QHCPKHFHSA-N 470.635 3.886 0 40 JHAB O=C(NCc1ccc(-c2ccc3c(c2)CCCO3)cc1)NCc1ccnc(N2CCOCC2)c1 522216190 KOEPHLHEETWTCU-UHFFFAOYSA-N 458.562 3.910 0 40 JHAB COc1ccc(C(=O)[C@H](NCCc2c[nH]c3ccc(OC)cc23)c2oc(C)cc(=O)c2O)cc1 1547139309 MTLUPLVAQHXUNG-QHCPKHFHSA-N 462.502 3.909 0 40 JHAB biogenic COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 896085 TZUOCFKREBOEKT-QFIPXVFZSA-N 495.645 3.952 0 40 JHAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1OC 1362924 NCRWBIQVSRAPMG-HNNXBMFYSA-N 463.943 3.976 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2-c2ccc(C)cc2)cc1 2447578 DOISEPGOMGCODM-UHFFFAOYSA-N 493.614 3.929 0 40 JHAB CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1I 2763163 FWEGMEPVIVNHCV-UHFFFAOYSA-N 461.259 3.906 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1 3409981 OYEBQNPWQCCIHB-JOCHJYFZSA-N 481.574 3.516 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4C[C@@H](C)C[C@H](C)C4)cc3C2=O)cc1 3471409 JZDRMTFRTZYLOI-IRXDYDNUSA-N 464.518 3.547 0 40 JHAB Cc1cc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 8705249 RRRQCSCRBPBGQJ-GOSISDBHSA-N 481.599 3.786 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1 8751643 JSRRHACLJHOEAU-FGZHOGPDSA-N 478.998 3.682 0 40 JHAB COc1ccc(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nnc2-c2ccccc2Cl)cc1 8752679 IDMWUBWRFHFYHW-QGZVFWFLSA-N 459.959 3.908 0 40 JHAB CCN1CCC[C@H]1CNC(=O)CCc1c(C)c2c(OC)cc3c(c2oc1=O)CCC(C)(C)O3 8765342 TZVMAFBBUDTGTC-KRWDZBQOSA-N 456.583 3.747 0 40 JHAB biogenic COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1 8965564 MWFDRUFVKHCVQK-UHFFFAOYSA-N 481.599 3.923 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(Cc2ccccc2F)CC1 9063521 VZUUQGUHZAFUHL-UHFFFAOYSA-N 474.583 3.934 0 40 JHAB COc1ccc(CN(C)C(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)c(OC)c1OC 9114009 XNBIKVSLGSTJGF-UHFFFAOYSA-N 495.601 3.904 0 40 JHAB COc1cc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc(OC)c1OC 9291074 HYFJQHJCUXPUEQ-ZEQRLZLVSA-N 469.501 3.912 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2)cc1 9319587 WEHIORDWKKSDOJ-UHFFFAOYSA-N 490.585 3.916 0 40 JHAB COc1ccccc1N1C[C@]23C=C[C@H](O2)[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]3C1=O 9340323 XBSGBSZYMURQLQ-VWNVYAMZSA-N 460.408 3.519 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cc3ccc(OC)c(OC)c3)scc12 9381356 CCPYAMZLZHPOLB-UHFFFAOYSA-N 493.541 3.822 0 40 JHAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 9413164 CXZGODGRVIBKDY-UHFFFAOYSA-N 479.509 3.989 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1ccccc1C(=O)NCc1ccco1 9448232 BZPNHABAAJOEPO-UHFFFAOYSA-N 474.546 3.929 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(-c2ccccc2)o1 9464581 BSNVIALRBFQGTJ-UHFFFAOYSA-N 472.592 3.950 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 9494700 WYZSPRYGEPWYEV-NFBKMPQASA-N 476.533 3.737 0 40 JHAB Cc1ccccc1N(CC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1)S(C)(=O)=O 9595662 FVCUHNSIPCZCPR-KRWDZBQOSA-N 459.593 3.583 0 40 JHAB Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)s2)c1 9599996 AXPUUKAOJADRLP-UHFFFAOYSA-N 456.549 3.909 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 9616427 QZGATRAGNQSNLN-UHFFFAOYSA-N 491.610 3.595 0 40 JHAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1cccc(Br)c1 9665459 KEYAFUFNBWUDHD-UHFFFAOYSA-N 464.319 3.883 0 40 JHAB COc1cccc(CNC(=O)COC(=O)c2ccccc2OS(=O)(=O)c2cc(C)ccc2C)c1 9766759 KUXXDHWQOOZIRL-UHFFFAOYSA-N 483.542 3.553 0 40 JHAB COc1ccc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4)n3)n2C[C@H]2CCCO2)cc1 9790027 SUFRYVFJHSOWOX-LJQANCHMSA-N 490.593 3.936 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)ccc21 9797480 UQMTWRDFNPWHOB-UHFFFAOYSA-N 482.631 3.891 0 40 JHAB CC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(Br)cc3)o2)c1 9814556 PDSJNGJQTPQBQY-UHFFFAOYSA-N 450.314 3.934 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9814688 NZTXODMFVILIEF-GOSISDBHSA-N 488.660 3.650 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1 9883954 NAHJRNMHAIOFBM-GFCCVEGCSA-N 451.306 3.835 0 40 JHAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(Br)cc2)CC1 10010507 KMPPWBAWRPYUIT-UHFFFAOYSA-N 466.763 3.789 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)NCC(F)(F)F 10218470 BVUXSSWSUJPCOV-UHFFFAOYSA-N 484.540 3.699 0 40 JHAB Cc1cccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(OC(F)(F)F)cc4)cnc32)c1C 12237796 VNQDPIFFNLWEHC-UHFFFAOYSA-N 457.412 3.736 0 40 JHAB CCCn1c(N2CCN(C(=O)c3ccccc3OC)CC2)nc2sc3c(c2c1=O)CCCC3 12391581 CGSRNNUIRIOEHJ-UHFFFAOYSA-N 466.607 3.718 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1 12556877 QYFKETXQKZFBTQ-VWLOTQADSA-N 486.597 3.687 0 40 JHAB Cc1c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)oc2ccc(F)cc12 12569458 UALRWOYVXGVDEM-UHFFFAOYSA-N 452.891 3.807 0 40 JHAB COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1)c1nccn1C 12601935 HLCLUTXFNPHIOS-GLDPYIMESA-N 496.633 3.615 0 40 JHAB CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 12712028 LMEYHRXPGPVTBW-UHFFFAOYSA-N 454.512 3.858 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(CN3CCC[C@@H](C)C3)cs2)ccc1C 12765698 DOYQQDZPNLLBCO-MRXNPFEDSA-N 464.657 3.966 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)c1 12785606 UHKWDQWLOCPFGQ-UHFFFAOYSA-N 468.531 3.539 0 40 JHAB C[C@@H]1Oc2ccccc2N(CCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)C1=O 12790762 HNCUCNQEFOZCLP-ZDUSSCGKSA-N 450.322 3.595 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(Br)cc1 12798708 BYUIFVGJENSBLX-UHFFFAOYSA-N 452.330 3.615 0 40 JHAB O=S(=O)(c1ccc2oc(SCc3nc(-c4ccc(Cl)cc4)no3)nc2c1)N1CCOCC1 12987692 VEXVDYIFLXUQCJ-UHFFFAOYSA-N 492.966 3.844 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1cccc(Br)c1 13010263 ZGLXACSBGOVQID-UHFFFAOYSA-N 456.296 3.732 0 40 JHAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1 13496150 CNVUHSRXKWGRPO-UHFFFAOYSA-N 474.564 3.822 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498698 JSVLNZRTKTWQFX-RUZDIDTESA-N 490.608 3.612 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500311 BYSMXIOUPNPMSX-RUZDIDTESA-N 488.592 3.786 0 40 JHAB CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 13504727 BDYNWBZPEBQELH-NRFANRHFSA-N 451.575 3.990 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 13676827 UXSSVNPNPRCJRC-JOCHJYFZSA-N 488.949 3.952 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 14411191 OJIQLCJVOJHOKI-UHFFFAOYSA-N 472.394 3.928 0 40 JHAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1Cl 16189188 LWBGULWUZAMFLC-UHFFFAOYSA-N 453.395 3.881 0 40 JHAB COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)sc2c1 16678046 JWBPXZXOYHVGLW-SDNWHVSQSA-N 457.577 3.956 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 17154547 KTSSMQNMDPHZJJ-UHFFFAOYSA-N 452.576 3.608 0 40 JHAB COc1cc([C@H]2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC 19899764 PYAOHVCKODNMDI-HXUWFJFHSA-N 488.588 3.737 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(C2CCCCC2)CC1 20464024 YONMQDCUJRDKOF-UHFFFAOYSA-N 456.587 3.632 0 40 JHAB COc1cccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 20484798 GZYADLIHSZMIPN-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)N2CCOCC2)cc1 20926816 OUQXTIOEJOMJNK-RUZDIDTESA-N 462.594 3.669 0 40 JHAB COc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253508 NQFVFHXUTPWNKO-UHFFFAOYSA-N 470.547 3.931 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)C[C@@H]3Nc4ccccc4NC3=O)cc2)cc1 22564098 OTLQDZDWQUIHFL-QFIPXVFZSA-N 457.486 3.796 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(C)c(F)c3)n2)cc1F 22623297 QDSDUDXPSONNES-UHFFFAOYSA-N 497.454 3.568 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697739 OOIPCXWALPDIDO-RUZDIDTESA-N 469.532 3.699 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O)OCc1ccccc1 23108845 GZDVHYHMNYGZRN-UHFFFAOYSA-N 452.561 3.925 0 40 JHAB O=S(=O)(c1ccc(N2CCN(Cc3cccc4ccccc34)CC2)nc1)N1CCCCC1 23909114 JKXZTSRJUVPICL-UHFFFAOYSA-N 450.608 3.732 0 40 JHAB C[C@H](Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 24751987 MXEUXHCAMPZWOL-FQEVSTJZSA-N 494.617 3.787 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN2CCCCC2)cc1 24928290 YANBACXVWHIASA-INIZCTEOSA-N 484.449 3.963 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C)c3)[C@@H](C)C2)ccc1Cl 27533408 XKEGDBWYSTVGLV-HNNXBMFYSA-N 477.435 3.694 0 40 JHAB O=c1c2ccccc2[nH]c(=S)n1-c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 28961695 AUIZIHCEGOCZDZ-UHFFFAOYSA-N 455.586 3.857 0 40 JHAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 29797541 YFFNEQDTMSMNMK-OAQYLSRUSA-N 458.580 3.854 0 40 JHAB C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)o1 29885130 YQPIJBDOKQKHBY-KSSFIOAISA-N 452.523 3.741 0 40 JHAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(F)ccc2Br)CC1 31778546 ICTJZQMGCUFQHE-GOSISDBHSA-N 469.738 3.914 0 40 JHAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 31817686 GLONQFTWNGOHQU-HSZRJFAPSA-N 484.940 3.573 0 40 JHAB O=C(Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)c2c1)c1ccccc1 31819221 ROUDVPXWDIHMIE-SANMLTNESA-N 483.572 3.801 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 32728091 RKCZFFFSJTVFHE-QHCPKHFHSA-N 499.608 3.688 0 40 JHAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 33000503 RLAPBVAZKXTQGW-UHFFFAOYSA-N 457.958 3.688 0 40 JHAB Cc1ccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1 33040245 MKBZBDIGIYTVKB-UHFFFAOYSA-N 496.614 3.593 0 40 JHAB COc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CC3)OCO5)n2)c(OC)c1 33279788 IDVOJMFQUHHOGS-UHFFFAOYSA-N 480.502 3.820 0 40 JHAB Cc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)n2)cc1C 38652282 BMVVRLUKAKXBEE-UHFFFAOYSA-N 468.469 3.801 0 40 JHAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(Oc3cnccn3)cc2)cc1OC 40134996 ZQGVVLCTKJKBOJ-UHFFFAOYSA-N 466.313 3.849 0 40 JHAB CCOC(=O)[C@@H]1CCCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@@H](/C=C/c2ccccc2)CC4=O)C1 40372951 GQNNCBCSYXOVFM-MMKWGKFASA-N 472.545 3.556 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1ccc(F)c(Cl)c1 57426515 TZALSFZRIDIPSW-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1 57426760 GKMJJJGEDQKXJT-UHFFFAOYSA-N 455.536 3.773 0 40 JHAB CCCCc1ccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1 57520349 YUCPURFORYXQTF-UHFFFAOYSA-N 450.568 3.628 0 40 JHAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4cccc(NC(C)=O)c4)c(=O)n23)c1 64788086 PXWBPIOFEIYNJS-UHFFFAOYSA-N 464.503 3.651 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(C)ccc3C)Oc3ccccc32)cc1 64986235 VIBNVXJJEXILFP-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 67219129 NZFKAZRZAYSNOT-UHFFFAOYSA-N 490.907 3.822 0 40 JHAB COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(CCOc3ccccc3OC)c3ccccc32)c1 68713437 KUEZWSXDGKQYTC-MHZLTWQESA-N 477.513 3.599 0 40 JHAB COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96116286 OHOXGCUNKHQWTE-GOSISDBHSA-N 488.448 3.864 0 40 JHAB biogenic Cc1ccc(C(=O)[C@H](C)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 101224813 FDMKMXBBGHTKMZ-NOXUEWHOSA-N 483.564 3.774 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 138649748 IOPXGNNGUXJPEQ-OAHLLOKOSA-N 475.339 3.555 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 216234431 CGPMHZLRVZBKBS-UHFFFAOYSA-N 475.394 3.873 0 40 JHAB COC[C@@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218233507 LDXFJHFURRMROB-ZIFCJYIRSA-N 454.411 3.616 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222530579 JZWOLVQQRTUOIE-IBGZPJMESA-N 494.057 3.666 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222835334 LEUDKVYNRWXXHS-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1cc(C(F)(F)F)ccc1Cl 223709521 BXTPNTTVPOJHDM-UHFFFAOYSA-N 485.311 3.973 0 40 JHAB COc1ccccc1OCCNC(=O)CN1c2cc(C)cc(C)c2-c2ccccc2S1(=O)=O 224558824 YPUGBOWIEUQUGP-UHFFFAOYSA-N 466.559 3.683 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2ccccc2Br)S(C)(=O)=O)cc1C 224728182 SKGXFPOTJDEUQR-UHFFFAOYSA-N 483.428 3.807 0 40 JHAB Cc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)ccc1Br 225058995 HHKGIBMFAVJKIF-UHFFFAOYSA-N 467.370 3.971 0 40 JHAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 225067923 VGGMJGVKABZQHL-QHCPKHFHSA-N 458.624 3.952 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225097552 YAVMIUJYWQOPOV-DEOSSOPVSA-N 487.666 3.875 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 225398382 OCMCZAKMJJKECV-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc(N(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226049573 YZRUNPCSBGIPKN-UHFFFAOYSA-N 454.548 3.871 0 40 JHAB FC(F)(F)c1ccnc(N2CCN(C3CCN(C[C@@H]4COc5ccccc5O4)CC3)CC2)c1 240104274 UNZNQRSIXHOTOQ-HXUWFJFHSA-N 462.516 3.527 0 40 JHAB CO[C@@H]1c2c3c(c4c(c2O[C@@H]1C(C)(C)O)C(=O)[C@@](OC)(c1ccc(O)cc1O)O4)C=CC(C)(C)O3 252516066 PVZCTJQJXXAELT-VIICAESSSA-N 484.501 3.576 0 40 JHAB biogenic,in-vitro CC(=O)N1CCC[C@H]1C(=O)N1CCC2(CC/C=C(\C)CCOc3ccccc3C(=O)NC2)CC1 257217470 CZCGYRDEMHGZTI-NOMSGPFMSA-N 467.610 3.545 0 40 JHAB CC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1 257218885 DESJIKSHNSPKMW-AHWVRZQESA-N 464.516 3.915 0 40 JHAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCCCN3CC(=O)NC3=O)cc2)CC1 257334283 YFGNIMQSPLCDKR-MUUNZHRXSA-N 495.620 3.766 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260990309 PTYDZPZEPCEBKQ-SJORKVTESA-N 498.020 3.577 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(C)cc3)C2)cc1Cl 408626992 XBGFZWOWXQQFCL-SFHVURJKSA-N 450.988 3.764 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3c(C)[nH]c4ccccc34)c2=O)=N1 409050326 UOXDMBCUDHJTIB-CVGPFBNFSA-N 457.555 3.588 0 40 JHAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 409158846 PHDRZZIRYWPQQK-OAHLLOKOSA-N 463.456 3.602 0 40 JHAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C1=O 409213431 VAQCWPNATKTKIE-YBEGLDIGSA-N 485.942 3.670 0 40 JHAB COCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409245927 AYXIVRFKMLLADN-XSFVSMFZSA-N 456.520 3.786 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 409408857 DRLMCIYUWQRKRT-OAHLLOKOSA-N 451.976 3.663 0 40 JHAB COc1cc2c(cc1OC)[C@@H](NC(=O)CN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]13)CC2 604419226 PXQNVBYZLBRISQ-LVXARBLLSA-N 483.524 3.622 0 40 JHAB biogenic CC(=O)N1CC(C(=O)N2CCN(C(C)C)CCCN(C(=O)CC(C)C)c3cc(Cl)ccc3C2)C1 643565607 KTMLEGOOEYQZMT-UHFFFAOYSA-N 491.076 3.640 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc2)cc1OC 630770 SJYGIEZKGLAFID-UHFFFAOYSA-N 482.602 3.772 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c1 886649 KRKNERSTADQUDV-UHFFFAOYSA-N 454.504 3.566 0 40 JHAB C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1)c1ccccc1 891290 MEZYDDRWOUMBJZ-LAUBAEHRSA-N 479.602 3.916 0 40 JHAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccncc1 1376217 WAXLMDTZKXADQJ-SANMLTNESA-N 480.528 3.819 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 1755051 YMYUVJAFLBWSGT-SQWSFHKJSA-N 456.926 3.591 0 40 JHAB CCOC(=O)c1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)sc2c1CCCC2 1892759 WJFHVNDKVKYBPO-GFCCVEGCSA-N 486.619 3.734 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 2250778 ITCAOQLEYBVCOK-JFARUEAUSA-N 451.551 3.874 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(C)c(C)c3)n2N)c1 2623868 BDHCBSIASFCRLC-KRWDZBQOSA-N 487.651 3.670 0 40 JHAB Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)NCCc3ccc(F)cc3)C2=O)cc1 2625526 IDZIPHDJTAOPDU-UHFFFAOYSA-N 459.521 3.597 0 40 JHAB CCCCCn1c(SCc2ccncc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O 3052262 OCCGLDFQNZMERI-UHFFFAOYSA-N 493.633 3.612 0 40 JHAB CCOP(=O)(OCC)[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1 3197503 ONWBTUXUZHPZDK-HXUWFJFHSA-N 454.485 3.632 0 40 JHAB COc1ccc(C(=O)OCc2c(C)noc2C)cc1S(=O)(=O)NCc1ccc(Cl)cc1 3354612 SBSHNAQDOVSDIB-UHFFFAOYSA-N 464.927 3.789 0 40 JHAB COC(=O)c1cc(COC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)oc1C 3372692 VJOFHQWUCORGBJ-UHFFFAOYSA-N 463.442 3.536 0 40 JHAB CCCOc1c(Br)cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1OC 3439454 QBYYNAISNVJSLS-UHFFFAOYSA-N 466.284 3.771 0 40 JHAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)cc1OC 3486653 FFUZFESGELMJJF-UHFFFAOYSA-N 475.394 3.875 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 8400765 MJZHXIZWTIHABN-WIYYLYMNSA-N 487.670 3.904 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 8607412 HNEXGIMZQKDZQO-UHFFFAOYSA-N 490.541 3.711 0 40 JHAB CC(=O)Nc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 8726662 LALPCVCRCKYPLF-UHFFFAOYSA-N 451.548 3.647 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 8736010 UZRDOBKFUGYGEK-NRFANRHFSA-N 489.619 3.702 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccco3)n2C)cc1 9217029 BNSSEHWCEIVLLH-UHFFFAOYSA-N 491.573 3.787 0 40 JHAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nnc2N2CCOCC2)c1 9221019 URRPYEUVYKPARP-QFIPXVFZSA-N 495.649 3.985 0 40 JHAB CCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccccc1OC)S2 9239348 KFWLXDBUXHRVQI-MOPGFXCFSA-N 459.959 3.909 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 9470889 UJKUALAANITQIJ-UHFFFAOYSA-N 473.558 3.851 0 40 JHAB O=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1)Nc1ccc2c(c1)OCO2 9600136 YGAITRFYXXJGGL-UHFFFAOYSA-N 478.939 3.669 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)c1C 9633458 IBVLSCSLSXYGPD-FATZIPQQSA-N 456.520 3.552 0 40 JHAB CCOc1cc(-c2nnc(NC(=O)c3ccccc3S(C)(=O)=O)o2)cc(OCC)c1OCC 9712671 KXGMDXJQLWNVED-UHFFFAOYSA-N 475.523 3.589 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)c1 9748944 BVKOJHFAQFYEGW-FQEVSTJZSA-N 478.014 3.645 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1C)c1ccc(Cl)cc12 9872452 CHQVZQDCKKJMSY-HSZRJFAPSA-N 486.981 3.619 0 40 JHAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9952881 FUIWPQCVMRFPOH-INIZCTEOSA-N 450.568 3.631 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1 9961021 VPDWAOCBZCKJGB-UHFFFAOYSA-N 472.519 3.812 0 40 JHAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C(C)(C)C)no2)cn3C2CC2)CC1 9986529 CUFVFIBTQQFOQV-UHFFFAOYSA-N 495.555 3.682 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc(C(=O)OC)c1 10328011 KXLDBCGGAACMSQ-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1 10433700 ATADBFTYNQRMPW-UHFFFAOYSA-N 483.493 3.661 0 40 JHAB C[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11030582 YALSRWHMOBXGRJ-INIZCTEOSA-N 494.013 3.765 0 40 JHAB O=C(CNc1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 11621126 WLIQYZLMRXYJBX-UHFFFAOYSA-N 452.374 3.674 0 40 JHAB Cc1ccc2nc(NC(=O)CSc3nnc(CNC(=O)c4ccccc4F)o3)sc2c1 11726727 XQTGEASGJPEZRR-UHFFFAOYSA-N 457.512 3.788 0 40 JHAB O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)Nc1ccc(Br)cc1 11758604 GXXKJXBHFKRNOS-UHFFFAOYSA-N 459.304 3.843 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3cc(-c4cccs4)nn3-c3nc(C)c(C)c(=O)[nH]3)CC2=O)cc1 11854997 ICYUEQNVWIUPGF-KRWDZBQOSA-N 488.573 3.601 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1 12216148 BTIYNMBWTRQBLS-UHFFFAOYSA-N 496.637 3.716 0 40 JHAB COC(=O)c1cc(OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc(C(=O)OC)c1 12259814 BFDWOLJVAIRSDO-QGZVFWFLSA-N 490.512 3.768 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CC2)cc1)NC1CCCCC1 12414602 PBBLMEQAZXTIOJ-UHFFFAOYSA-N 490.629 3.878 0 40 JHAB COCCn1c(SCC(=O)N[C@H](C)CCC(C)C)nc2ccc(Br)cc2c1=O 12819445 KIRHAAPBGRVORG-CQSZACIVSA-N 470.433 3.838 0 40 JHAB COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1OC 12911401 DMAJYSURAGKXOM-UHFFFAOYSA-N 455.518 3.671 0 40 JHAB CCn1c(SCc2nnc(-c3ccco3)o2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 13015479 KJOHFHKQAHHXER-UHFFFAOYSA-N 486.579 3.685 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)C1 13115551 IOMSCYBVXGWVKX-HLIPFELVSA-N 456.612 3.617 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13150791 HNZTVESDASWOIW-DEOSSOPVSA-N 478.524 3.767 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506057 BNJYJZXRFCZJJJ-HSZRJFAPSA-N 465.575 3.900 0 40 JHAB O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Br 13590869 FEGIFNLKBFEIIL-ZKKFKWFVSA-N 460.327 3.992 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 13667576 ZFPMMPKOYUUJSC-HSZRJFAPSA-N 480.542 3.767 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 13688615 LBBZYXFKRYPTAK-UHFFFAOYSA-N 461.436 3.972 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1O[C@H](C)C(=O)O 13880882 IOMQXOKVXRECFX-HIPSJFSSSA-N 470.503 3.531 0 40 JHAB COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc(OC)c1OC 13881509 VTMHGDPHERBIHB-UHFFFAOYSA-N 450.447 3.915 0 40 JHAB COC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c1CCCC2 14017196 HVQSVARLSYPHES-AWEZNQCLSA-N 480.583 3.592 0 40 JHAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)C1 14528792 OLHRUCMWXUQEEU-IRXDYDNUSA-N 494.658 3.800 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 14829216 GDBUHTJQSAUXIW-WOJBJXKFSA-N 499.633 3.892 0 40 JHAB Cc1ccc(F)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 15078413 VMBINRUZUHVNMM-UHFFFAOYSA-N 467.566 3.893 0 40 JHAB COc1cccc(CCNC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 15390992 KVPMCCKZUDUYML-LJQANCHMSA-N 450.988 3.641 0 40 JHAB O=C(Nc1nc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cs1)NC1CCCCC1 16978479 YFCGZOFQLORNOJ-UHFFFAOYSA-N 455.628 3.874 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 17288162 SIEJRURFJRUZRF-UHFFFAOYSA-N 483.615 3.799 0 40 JHAB CC(C)c1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)C(C)C)cc1 19055600 RMWOXRDPDXPVFU-JYFHCDHNSA-N 465.550 3.819 0 40 JHAB C[C@@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(Br)cc1 20014220 YSPLPNCMUNOJRF-CYBMUJFWSA-N 459.793 3.742 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 20168932 WQYQGTVIUSFMLC-UHFFFAOYSA-N 450.366 3.926 0 40 JHAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C 20412451 OENXBRAOGMLWJQ-BPSQKUDCSA-N 450.623 3.602 0 40 JHAB biogenic C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 21494251 XWCMEQJCAMBFPN-CYBMUJFWSA-N 486.373 3.899 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)n(S(=O)(=O)c4ccc(C)cc4)c3c2)cc1 21964899 ZMZYUTLBUKQVQY-UHFFFAOYSA-N 455.561 3.999 0 40 JHAB COc1cc(CN(C)C(=O)CCn2cnc3ccc(Br)cc3c2=O)ccc1OC(F)F 23393000 LPJXFBQQBWHCSL-UHFFFAOYSA-N 496.308 3.818 0 40 JHAB COC(=O)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1 25086867 TWNDXNSSFBSNLQ-HNNXBMFYSA-N 450.563 3.645 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C1=O 25528566 KNEWJGVOHRNDLP-HHHXNRCGSA-N 470.504 3.812 0 40 JHAB O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 27286913 XNBTWLVQLFJFSX-WAVCKPEOSA-N 467.909 3.526 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OCC 30872260 SBMDFYHFWPCSOJ-SJLPKXTDSA-N 466.625 3.824 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)[C@H](C)SCc1nc3sc(C)c(C)c3c(=O)[nH]1)CC2 31239297 MHGXVSDAMHNVHW-AWEZNQCLSA-N 473.620 3.825 0 40 JHAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc2c(c1)OCO2 32127533 MGBFXOJXHVHJSA-UHFFFAOYSA-N 474.130 3.773 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(F)cc4)c([N+](=O)[O-])c3)C2=O)o1 33658859 FHQGBYOEEVTTDX-ZDLGFXPLSA-N 495.419 3.785 0 40 JHAB CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@@]21C 33785685 YNNURTVKPVJVEI-KSFWRXLCSA-N 455.378 3.736 0 40 JHAB in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(Oc2ccccc2)c1 33856975 HCSMXIVVYVRCJA-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(OC(F)(F)F)cc1 34853943 VZIILCYLQWUKAU-UHFFFAOYSA-N 493.507 3.683 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCCc4cc(C)ccc43)c2)CC1 34889425 MQJYNVWRYVILDN-UHFFFAOYSA-N 462.015 3.568 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 35354738 VDKXCRRGCDVVGT-AREMUKBSSA-N 476.964 3.858 0 40 JHAB CCOC(=O)c1sc2nc(C)nc(NCCN3CCc4cc(OC)c(OC)cc4C3)c2c1C 40155600 MEKKCWHZOJVNRD-UHFFFAOYSA-N 470.595 3.972 0 40 JHAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)C1 40388712 PKFFMHNCXJBUBF-GVXVVHGQSA-N 464.353 3.624 0 40 JHAB Cn1ccnc1[C@@](O)(CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C(F)(F)F 48354484 ZNBAASNVBRBIPS-KRWDZBQOSA-N 495.811 3.848 0 40 JHAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C 49662115 OENXBRAOGMLWJQ-YTKPIUIESA-N 450.623 3.602 0 40 JHAB COC(=O)c1cc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)ccc1OC 58158549 AQZWMBBELFHDMN-NYVOZVTQSA-N 468.525 3.711 0 40 JHAB CCN(C(C)=O)c1nc2ccccc2n(CC(=O)Nc2ccc(Br)c(C)c2C)c1=O 64987643 HBQVZRAQCAJAFS-UHFFFAOYSA-N 471.355 3.787 0 40 JHAB O=C1[C@H]2C[C@H](CC1(Br)Br)C(=O)C(Br)(Br)C2 100399249 HZGGSLJHQVFWJG-SYDPRGILSA-N 467.777 3.527 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccc(Cl)cc1Cl 101416184 YQNJSJQRCNIVPY-HOTGVXAUSA-N 452.685 3.579 0 40 JHAB COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 222541761 VVAYMOANFTWQIN-AWEZNQCLSA-N 487.405 3.728 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1Cl 222703603 BVIPRAYCWNVJML-UHFFFAOYSA-N 474.913 3.980 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 222844885 XTQCNPCMHONIDE-JOCHJYFZSA-N 454.567 3.731 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 222858224 YIMGYRDPGLOBCN-MRXNPFEDSA-N 463.372 3.617 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222997923 OAPGKDMEQCKJIS-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 224063001 XGYOXAQFLMHMHE-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224503593 WLMAOIKFZDPEJR-JOCHJYFZSA-N 490.940 3.631 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccc(F)cc1F 224814959 TXOPGRXGOLPSBF-UHFFFAOYSA-N 478.492 3.879 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 224870331 CGEMTYQQKRKXJX-OAHLLOKOSA-N 451.336 3.911 0 40 JHAB CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 224942808 QODOIRLUKGHRKX-LBPRGKRZSA-N 452.986 3.626 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225182354 RJEPRQVEDNGADV-RTBURBONSA-N 494.057 3.746 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225539024 WSBGTGWSZRPIOZ-FQEVSTJZSA-N 482.549 3.938 0 40 JHAB O=C(c1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)cc1)N1CCCCC1 225778870 RPGNGKIXOQOFRV-UHFFFAOYSA-N 452.624 3.632 0 40 JHAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 226011953 VPMWPMKUHLIPON-UHFFFAOYSA-N 454.600 3.673 0 40 JHAB COCCOc1ccc(C(=O)N2CCCC[C@H]2c2ccc3c(N)c(C(=O)N(C)C)sc3n2)cc1 257207817 BJKSMSXFDJSSIX-FQEVSTJZSA-N 482.606 3.973 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(Cc4ccc(OCC(=O)O)cc4)C[C@H]3C[C@H]21 257268463 MLTXCQGNGLZQHE-QSOCRCLWSA-N 453.535 3.995 0 40 JHAB O=C1COc2ccc(Cl)cc2N1CCC(=O)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257282408 OTQCRRKBLTYDPL-GOSISDBHSA-N 483.931 3.667 0 40 JHAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 260715163 MEDMDCNBFMFCHH-SFHVURJKSA-N 455.628 3.756 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 260845683 VVVZQSJLWHBKQT-CQSZACIVSA-N 478.621 3.632 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260883541 CGJMJMQSEHTLLN-NHCUHLMSSA-N 487.666 3.655 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1cc(Cl)c(Cl)cc1Cl 408547310 IHVNEEDIPLIMFY-UHFFFAOYSA-N 451.715 3.780 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C 408555252 ABHIYFXYLLXIRN-SFHVURJKSA-N 454.548 3.888 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1 408662792 PMBCTVWRHMNGNE-NHCUHLMSSA-N 450.491 3.560 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 408781970 USZVQEKZLHCSOZ-UHFFFAOYSA-N 493.629 3.543 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 409389302 HDKZKFQCAWBPHR-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1C(C)C 687533 SWAIWEYCNKQGTB-UHFFFAOYSA-N 481.578 3.811 0 40 JHAB CCn1cc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cn1 920146 LWAXAGCSQWULSF-UHFFFAOYSA-N 479.484 3.906 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cccc(Br)c2)cc1 983517 QCDGMGLSZAGMAB-UHFFFAOYSA-N 474.380 3.664 0 40 JHAB Cc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 1371160 JYRVLRCORPFNSR-UHFFFAOYSA-N 452.530 3.650 0 40 JHAB CCOC(=O)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C 2659065 ZPHKZLZNAHANFY-UHFFFAOYSA-N 476.551 3.523 0 40 JHAB CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)cc1 2693937 DDOUFBLKQZXILT-UHFFFAOYSA-N 463.968 3.962 0 40 JHAB Cn1ncc(Br)c1C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1 2778861 RQNRUAZALMDDAK-UHFFFAOYSA-N 454.678 3.749 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(C(=O)c2ccccc2)cc1 3313231 WDQQQULTMHJUND-UHFFFAOYSA-N 458.499 3.761 0 40 JHAB Cc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1 5397016 OBGQBWMSBUSRNL-OLKYXYMISA-N 475.549 3.713 0 40 JHAB biogenic,in-vitro CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCCN(CC)CC)cc2c1 6197755 OVUARHPNKXOEQQ-QFIPXVFZSA-N 458.672 3.678 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc12 8582575 OBBWDBGYKFXPBC-UHFFFAOYSA-N 498.543 3.704 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)C1=O 8644372 LFEDWJZJVXAFDV-RUZDIDTESA-N 483.590 3.988 0 40 JHAB COc1ccc(-c2coc3cc(OCC(=O)N[C@H](CO)c4ccccc4)ccc3c2=O)cc1OC 8764930 RKYLIRDAIOGYGW-JOCHJYFZSA-N 475.497 3.706 0 40 JHAB biogenic CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(NC(C)=O)cc3)cs2)cc1 8850752 HMPWBVURGGDYNV-UHFFFAOYSA-N 497.602 3.972 0 40 JHAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 8917543 VNGBUQODYCGOOC-VGSWGCGISA-N 467.543 3.704 0 40 JHAB CCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 8918330 LTYWECVTELCBHT-SANMLTNESA-N 460.534 3.947 0 40 JHAB biogenic CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1 8994962 UYILQHWQKUISDA-VWLOTQADSA-N 498.624 3.720 0 40 JHAB CC(=O)Nc1ccc(-n2cc3c(c2-c2ccc(Cl)cc2Cl)c(=O)n(C)c(=O)n3C)cc1 9348664 QQLOPOZJMJIVRB-UHFFFAOYSA-N 457.317 3.960 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2CCCOC(C)C)c(C)c1 9405372 NOSJPZPEJYLQIB-UHFFFAOYSA-N 455.584 3.658 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 9439132 KQHCYZJUJHKTOL-UHFFFAOYSA-N 470.522 3.867 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC(C)(C)C)c1 9493189 FXKJYOIAWBTLKH-UHFFFAOYSA-N 461.584 3.707 0 40 JHAB CC1CCN(C(=O)Cn2c(=O)n(CCCCCC(=O)Nc3ccccc3)c(=O)c3sccc32)CC1 9598785 IHGUBXVCNQAFRU-UHFFFAOYSA-N 496.633 3.682 0 40 JHAB COc1cccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)c1 9602939 UEBBJAWOLPTAHB-UHFFFAOYSA-N 451.573 3.571 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NC(=O)NCc1ccco1 9633188 TYNKMMKVEZOMRQ-UHFFFAOYSA-N 480.571 3.647 0 40 JHAB COc1ccccc1N([C@@H](C)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1 9634716 RWTYHSBSCAGGSZ-AWEZNQCLSA-N 460.533 3.708 0 40 JHAB C[C@@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 9703038 JDOHKRVAYGNZLD-QGZVFWFLSA-N 460.486 3.554 0 40 JHAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2c1 9798507 UEQCUXTWWYGACY-UHFFFAOYSA-N 476.558 3.583 0 40 JHAB CC[C@H](CNC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 9806226 PZFHXLIOKDSSKW-QGZVFWFLSA-N 480.428 3.659 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(C)n1[C@H]1CCS(=O)(=O)C1 9836055 QYQDWWOINSATNN-IBGZPJMESA-N 470.620 3.898 0 40 JHAB CCOc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973727 KRVPSUJHPIKJAN-FGZHOGPDSA-N 477.469 3.560 0 40 JHAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1 9974274 HLRNTKASYGKMTN-RDJZCZTQSA-N 451.386 3.727 0 40 JHAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 10076330 UWZTZHAYHGVTMS-KRWDZBQOSA-N 455.001 3.918 0 40 JHAB COc1ccc(OC)c(-n2c(SCCSC)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 10139511 FUJOUHQULOASII-UHFFFAOYSA-N 494.664 3.657 0 40 JHAB Cc1cccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nc3ccccc3c2=O)c1C 10211549 USNHMFHOIDQELK-UHFFFAOYSA-N 491.594 3.939 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3cccnc3Cl)cc2)c1 10787130 PWMQNFRPEWXZOL-UHFFFAOYSA-N 469.881 3.557 0 40 JHAB Cc1nc(SCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 11135654 ZMJIQTGNKLTOHO-HNNXBMFYSA-N 465.622 3.518 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2C[C@@H]2CCCO2)CC1 11747085 GNSAKFZIDYNSGL-QUCCMNQESA-N 455.628 3.763 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)no2)cc1 11915057 SUJUKFFLJSXJGI-UHFFFAOYSA-N 456.505 3.860 0 40 JHAB Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NCCC(C)C)c1 12479357 QVHNAAZJEKHCNM-GOSISDBHSA-N 473.643 3.665 0 40 JHAB O=C(COC(=O)c1ccc(-c2ccccc2F)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12802601 FVBOGQGRFPBQEB-UHFFFAOYSA-N 472.494 3.666 0 40 JHAB O=S(=O)(NCCNc1ncnc2sc3c(c12)CCCC3)c1ccc(Br)cc1 13028119 UFLAQTCZDNLKPJ-UHFFFAOYSA-N 467.414 3.723 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nc2nc(C)cc(C)n2n1 13057856 ZVVDYSXPIQTJMF-UHFFFAOYSA-N 457.537 3.970 0 40 JHAB O=C(CCc1ccccc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 13083307 OJOSHRYFKCMXPV-IBGZPJMESA-N 476.968 3.967 0 40 JHAB NC(=O)c1c(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)sc2c1CCC2 13121400 XPAFHYCOUUIGGR-UHFFFAOYSA-N 486.553 3.984 0 40 JHAB CC(C)(C)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13149664 CXJYTRKDPCQJHX-UHFFFAOYSA-N 470.547 3.851 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CC(C)C)c(=O)n(-c2ccccc2)n1C 13163735 HDKCLMBWWDXVDA-SFHVURJKSA-N 491.617 3.970 0 40 JHAB Cc1ccc(-c2nnc(CCC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)o2)cc1 13165125 PFKRRRRHAPBGPU-UHFFFAOYSA-N 462.506 3.584 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 13494501 HUANAKOPAVLNJY-UNMCSNQZSA-N 468.602 3.801 0 40 JHAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 13507263 WPGMSEALBCRLIJ-RUZDIDTESA-N 474.561 3.855 0 40 JHAB C=C1c2ccccc2C(=O)N1CCC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C 14046045 PJHADRCQGWQFQB-UHFFFAOYSA-N 456.340 3.671 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc2c1CCN(Cc1ccccc1)C2 14162756 IIIVYQFJMBPPDS-UHFFFAOYSA-N 489.648 3.648 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc(C)c1C 14652143 KUSXZOZNEBBPNW-UHFFFAOYSA-N 450.582 3.969 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccc(OC)cc3OC)s2)cc1 15882684 QPJGAVFTFDZNLI-UHFFFAOYSA-N 475.552 3.939 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F 16450319 GPMQCOYJHJRHFI-UNOMPAQXSA-N 465.462 3.990 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/C=C/c3ccccc3)c2=O)=N1 16700012 COOWPSPYNUGPMU-HJSWGEQOSA-N 450.585 3.913 0 40 JHAB Cc1c(O)ccc2c(CSc3nnc(N4CCOCC4)n3-c3ccccc3)cc(=O)oc12 17278892 VAWODRXNMRFTNU-UHFFFAOYSA-N 450.520 3.517 0 40 JHAB Cc1nc(-c2ccccc2)sc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 17828622 OXAVRMMRMVQZHP-INIZCTEOSA-N 487.603 3.989 0 40 JHAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1NC(=O)C1(O)c2ccccc2-c2ccccc21 18021374 VTZYDYHSOIXCNH-SALAOISXSA-N 498.538 3.826 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20020686 ONWAXGFUDNJGHD-INIZCTEOSA-N 458.511 3.891 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20111103 ISMAFIARRRZEBK-IRLDBZIGSA-N 485.650 3.828 0 40 JHAB CCOc1cccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 20481062 MMWOXFDPMSUCPH-UHFFFAOYSA-N 484.574 3.858 0 40 JHAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@@H]1CC(=O)N(Cc2ccco2)C1 21123746 PTRVDMOWHFIHNI-JOCHJYFZSA-N 454.530 3.856 0 40 JHAB CN(C(=O)COC(=O)Cc1ccc2c(c1)OCCO2)[C@@]1(c2ccccc2Cl)CCCCC1=O 21736106 KUAOSFYTQKASTH-RUZDIDTESA-N 471.937 3.694 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)Cc2ccccc2)cc1OC 22535656 IGIMNMYLRVZRJS-GOSISDBHSA-N 486.565 3.911 0 40 JHAB Cc1ccccc1CN1CCN([C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 22919032 DOCHMKWJPIMDLO-IBGZPJMESA-N 476.543 3.617 0 40 JHAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 23128282 NHQXQAOWGJKVSB-HNNXBMFYSA-N 496.545 3.629 0 40 JHAB COc1ccc(OCc2noc(CN3CC=C(c4c(OC)cc(OC)cc4OC)CC3)n2)cc1 24761728 ZXEPSKKUQDNRSX-UHFFFAOYSA-N 467.522 3.972 0 40 JHAB O=C(C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 26111736 OPSLMRXXSZWMQH-NTUHNPAUSA-N 495.689 3.519 0 40 JHAB CCCCCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC)nn3c2=O)cc1OC 26534092 LSDSLEYINAMWIO-RCCKNPSSSA-N 451.548 3.952 0 40 JHAB Cc1cc(I)cnc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 32125429 MTAMVYRXIVDOPJ-UHFFFAOYSA-N 455.321 3.909 0 40 JHAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCO)cc1 32573751 HHUFXLHJFZNSHT-INIZCTEOSA-N 453.564 3.737 0 40 JHAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 32900356 LYAINLWPKJGATP-GOSISDBHSA-N 470.529 3.552 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(C4CCCCC4)C3=O)[C@H](c3ccco3)C2)cc1 32911115 CQSCHARQXBQHLU-LVXARBLLSA-N 478.549 3.857 0 40 JHAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)cc1C 33087705 HDEOSJGEAQVVBD-UHFFFAOYSA-N 485.631 3.912 0 40 JHAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1 41077448 JIXNCHKYHSYSRB-UHFFFAOYSA-N 478.553 3.615 0 40 JHAB CCOC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(C)cc2Br)c2ccccc2N1 49421619 QFJODYVTRAHSTA-UHFFFAOYSA-N 472.339 3.992 0 40 JHAB O=C(CCCOc1ccc(I)cc1)Oc1ccc(C[C@@H]2COC(=O)N2)cc1 62569490 AFUXNQUMYYNKDG-MRXNPFEDSA-N 481.286 3.707 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)s2)C1=O 62626112 FVYJEZBQTUAYKD-HXUWFJFHSA-N 493.998 3.719 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 62647236 UCPRBUHGDSPXCX-QGZVFWFLSA-N 488.009 3.835 0 40 JHAB COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCc4cc(F)cc(F)c4)CC3)C2=O)cc1 100218721 KLMJYEGMLWLSND-JOCHJYFZSA-N 456.489 3.728 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 100399232 MKFQZZUNITVXOB-JHVJFLLYSA-N 466.921 3.978 0 40 JHAB O=C([C@@H]1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)c1cccs1)C(F)(F)F 102136547 BNWHZGMTZZPFSA-ZOWXZIJZSA-N 465.316 3.622 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108914462 DAQDCVBXSWKXIK-LWIATZKVSA-N 485.625 3.891 0 40 JHAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)NCC(N)=O)cc1 199420456 SUSYCHWODGFAAC-MHZLTWQESA-N 466.541 3.680 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c2ccccc12 222591114 YGJYNNJAPQOGAQ-UHFFFAOYSA-N 455.319 3.841 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1 222874810 DERXRNRPRAMIHS-UHFFFAOYSA-N 450.429 3.846 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223284050 KDTRENLOSCTLQA-HSZRJFAPSA-N 487.666 3.792 0 40 JHAB COc1ccc([C@@H](C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223323966 RTLTUQQTHAJRKR-KQRQPNSISA-N 450.491 3.954 0 40 JHAB CCOc1ccccc1CCCNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224437631 DAUMBLNLUUWJSZ-UHFFFAOYSA-N 454.539 3.659 0 40 JHAB COc1cccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)n2)c1 225465690 PWTFLEZLDLEMEU-ZHZULCJRSA-N 460.515 3.894 0 40 JHAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1 257217756 DAMACDDNJPDVEL-VUTZULNRSA-N 462.590 3.900 0 40 JHAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257314609 UXRNPZUIKAQBIJ-JOCHJYFZSA-N 459.590 3.780 0 40 JHAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)n1 257332240 XWJCUGAWUIDCEF-UHFFFAOYSA-N 459.550 3.829 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260819638 XEFDEQLSOKUJES-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260913703 FXCBJRCNIZCFHB-PMACEKPBSA-N 491.629 3.541 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260942349 IVEIKXGJXXYGRQ-OALUTQOASA-N 494.057 3.746 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Br)cc1 408656564 FPKPBIGKKJURTO-MFRYECHYSA-N 495.329 3.556 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408657643 ISAADNTYLDHGQX-NRSPTQNISA-N 460.530 3.942 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1 408661886 WHRROBNTBIUSBU-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1C 408667896 QOWAGTWKTXUTNU-MNUQHFOJSA-N 472.541 3.964 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 408700959 PAZDMILJEJOODL-DEOSSOPVSA-N 499.677 3.564 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O)Nc1ccc(F)cc1 408868582 AIZJMXZIWCDDLH-SOFYXZRVSA-N 479.283 3.992 0 40 JHAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(I)c2)N1 409054300 FHVGQAAFHHCNMB-RIYZIHGNSA-N 454.651 3.704 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409065814 UKRSLTHDHMDILW-UHFFFAOYSA-N 466.559 3.920 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OC(C)=O 409350912 UZKZZJNRLRIIKC-PXNMLYILSA-N 480.420 3.713 0 40 JHAB Cc1cccc(NC(SCC(=O)Nc2cc(C)ccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409379218 VPRLECWJWSBSQR-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1OC 409411329 GGRMAVSTBVQHPN-UHFFFAOYSA-N 483.546 3.740 0 40 JHAB CCOC(=O)[C@@H]1S[C@]2(C(F)(F)C(F)F)C[C@@]1(O)c1c(c(OC)c3occc3c1OC)O2 795538 HSTSJRSSHFKGQN-QGTPRVQTSA-N 466.405 3.695 0 40 JHAB Cc1sc2ncn3c(SCC(=O)Nc4ccccc4N4CCOCC4)nnc3c2c1C 1379198 BMTUVAPIWFYEPT-UHFFFAOYSA-N 454.581 3.523 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N(CCCO)C[C@@H](O)Cn1c2ccccc2c2ccccc21 1820149 SNEKGXNPSKPFKS-LJQANCHMSA-N 472.994 3.882 0 40 JHAB CCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O 2108027 QMMGFWNPVRJLEY-ZJSXRUAMSA-N 451.954 3.933 0 40 JHAB biogenic COC(=O)c1c(NC(=O)CSc2nc(COc3ccc(C)cc3)n[nH]2)sc2c1CCC2 2650510 AQQVUHGYGVUXND-UHFFFAOYSA-N 458.565 3.760 0 40 JHAB Cc1ccccc1NC(=O)[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 3144043 IEJOZEYSWKCHAT-QFIPXVFZSA-N 461.905 3.741 0 40 JHAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3294736 QAXUYRVAJJFMGA-UHFFFAOYSA-N 478.636 3.519 0 40 JHAB COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1 8685091 GJITXJVHFHYZQC-UHFFFAOYSA-N 467.547 3.617 0 40 JHAB COc1ccc(CNC(=O)Cc2csc(SCC(=O)Nc3cccc(OC)c3)n2)cc1 8850933 FHYZXHAZKWPFLA-UHFFFAOYSA-N 457.577 3.750 0 40 JHAB CC[C@H](CO)NC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1 9090531 YJTBCXLWAFKMBK-DZQSVEARSA-N 481.556 3.592 0 40 JHAB Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c2ccccc21 9235255 NNRLBWNAYLNTLM-HYARGMPZSA-N 476.558 3.690 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 9255299 XOPFLDIVXBYNTE-UHFFFAOYSA-N 479.587 3.735 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(C)n1Cc1ccco1 9284004 RSOKMCKSTRKWEK-YHAMSUFESA-N 483.565 3.609 0 40 JHAB Cc1cc(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)c(C)n1-c1nnc[nH]1 9379481 YJHNCLQYDAYECH-UHFFFAOYSA-N 462.583 3.758 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2cccs2)cc1 9380793 ZEPKFCNCDJHFEF-FQEVSTJZSA-N 491.616 3.668 0 40 JHAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnc(N)s2)cc1OC 9485160 WPOUILLCXLBCDU-LJQANCHMSA-N 482.591 3.966 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1NC(C)=O 9515719 UDVIBROLHRMBQQ-UHFFFAOYSA-N 474.560 3.882 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 9580032 VLYFXGLDQMGOGN-UHFFFAOYSA-N 477.586 3.815 0 40 JHAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1 9590620 VCSZFMIYQSRQKG-UHFFFAOYSA-N 463.515 3.922 0 40 JHAB CCn1c(SCC(=O)OCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(Cl)cc1 9595467 ODMOKSTUNMUBFD-UHFFFAOYSA-N 469.954 3.770 0 40 JHAB Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 9605388 WQQXTGZRTDZVLU-UHFFFAOYSA-N 476.606 3.560 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1Oc1ccccc1 9632294 NTNMHZLBDFFWGV-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1CCc1ccccc1 9671392 PJNBAGZVLZUIEA-MHZLTWQESA-N 457.530 3.760 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2c(c1)OCCO2 9865249 RENCYEHSGATTOX-SFHVURJKSA-N 480.586 3.889 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccnc2)cc1 9934089 UKZLLWUMGYCEOH-HSZRJFAPSA-N 486.528 3.933 0 40 JHAB CCOc1ccc(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974027 QNZJMHNCKFFPHE-UHFFFAOYSA-N 496.589 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccc(F)cc2)cc1OC 10110263 JELZODMGQJKELB-UHFFFAOYSA-N 486.565 3.787 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2cccnc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1C 10129528 DVFSHEPXVDEWDB-UHFFFAOYSA-N 490.585 3.840 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 10130776 VIIGROYMNDHCDV-FCHUYYIVSA-N 479.460 3.917 0 40 JHAB CCOc1cc([C@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)ccc1O 10298296 HYNBYJJZYWIXNH-SFHVURJKSA-N 472.292 3.942 0 40 JHAB O=C(CS(=O)(=O)Cc1ccccc1)N(C[C@@H]1CCCO1)c1nc2c(F)cc(F)cc2s1 10620232 NNRIXMKQLPUORB-INIZCTEOSA-N 466.531 3.702 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)COc1ccc2oc3c(c2c1)CCCC3 10840657 ISNSBQMAWFDZDI-UHFFFAOYSA-N 484.936 3.984 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3c(Cl)cccc3C(F)(F)F)C2=O)cc1OC 11591021 XGRADGYFZQZUGZ-HXUWFJFHSA-N 485.846 3.782 0 40 JHAB Cn1ccnc1[C@H](NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 12559782 RSRXXOHWAMZNDK-GOSISDBHSA-N 450.848 3.728 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)cc2)nc(C)n1 12605233 RDZDPAYHQLHRKZ-OAQYLSRUSA-N 482.562 3.704 0 40 JHAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)nnc2N2CCOCC2)cc1 12738087 GGVWFKPQCFCEDS-SFHVURJKSA-N 469.586 3.691 0 40 JHAB CC(C)Cn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1N1CCOCC1 12787599 WFYBRQRVNPNLJH-CQSZACIVSA-N 453.406 3.897 0 40 JHAB O=C(COc1ccc(Br)cc1Br)NCc1ccc(CN2CCOCC2)cc1 12825052 XPRSJFGKRDYIAU-UHFFFAOYSA-N 498.215 3.739 0 40 JHAB Cc1ccc(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)cc1I 12912270 YVYSNVQAJNGIOH-UHFFFAOYSA-N 477.346 3.889 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 12916778 KOLQSDJEEXLNQG-NRFANRHFSA-N 488.613 3.890 0 40 JHAB Cc1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)cc1C 12941392 UMNBORRMTVVXHH-UNOMPAQXSA-N 471.966 3.539 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 13058080 YVJVJSBTQZMYHR-UHFFFAOYSA-N 470.620 3.512 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(Cc3cccs3)n2C2CC2)cc1 13114649 AOSHURJNORUZOL-UHFFFAOYSA-N 464.638 3.687 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)cc1 13506278 KBUDDAHJXIHOMT-DEOSSOPVSA-N 495.601 3.908 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13509055 YPBOUMNVORPDIH-XMMPIXPASA-N 495.942 3.761 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13648979 DHUHTUHDFVQOMM-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc12 15855507 DRXNQQZSNVTHRA-UHFFFAOYSA-N 481.043 3.862 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)N(C)CC(=O)Nc2ccccc2Br)CC1 18019525 WSFIQYWWJGIJKD-UHFFFAOYSA-N 472.383 3.707 0 40 JHAB O[C@@H](COCCOc1ccc(Cl)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 19938641 MEQPDTJBUNSWGY-HXUWFJFHSA-N 458.908 3.937 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)Cc1ccccc1 20013784 DXIDMPBJHQNMNV-UHFFFAOYSA-N 456.539 3.650 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC[C@H]4CCCO4)cc3c2)cc1C 20447981 AKWFAPIBZDQXGH-GOSISDBHSA-N 474.604 3.952 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 20492711 RWWMSGYORIZKNT-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB CCOc1ccc(NC(=O)[C@H](NC(=O)C2CCCCC2)C(C)C)cc1S(=O)(=O)N1CCCC1 22230041 KKIUYPQUPFVHRI-JOCHJYFZSA-N 479.643 3.529 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852143 PHSNYJIRTFEYBD-KRWDZBQOSA-N 471.514 3.759 0 40 JHAB CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1 22909274 MRKNQMMZRRDBEZ-UHFFFAOYSA-N 498.693 3.918 0 40 JHAB CCOCc1ccc(CNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N(CC)CC)=NC3=O)c2)cc1 23150744 AQXHYCGFSFOMHM-QFIPXVFZSA-N 496.633 3.822 0 40 JHAB O=C(NCc1ccccc1CN1CCOCC1)c1cn(Cc2ccccc2)nc1-c1cccnc1 23955631 PMKAMJRPSUAGRL-UHFFFAOYSA-N 467.573 3.756 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 24015154 IVTKWGVXBIUAOD-UHFFFAOYSA-N 474.560 3.698 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)s2)cs1 24132267 KZLCLNYVMAAULJ-UHFFFAOYSA-N 452.561 3.746 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 26108981 FLZZXTUCHNVSGS-UHFFFAOYSA-N 485.389 3.945 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccccc1C(=O)N1CCCCC1 27921709 BKKYTMFWLASOGP-UHFFFAOYSA-N 464.591 3.992 0 40 JHAB CC1(C)NC(=O)N(CCCC(=O)N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)C1=O 29255602 APYSYHGHGCAHMV-UHFFFAOYSA-N 489.041 3.823 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640357 CLTXJJKMYZHFLR-AZUAARDMSA-N 478.039 3.979 0 40 JHAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 33103433 LHUCVWNOYJHLHO-UHFFFAOYSA-N 490.025 3.544 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 33621212 HOTJJTNYGWDSJP-OAHLLOKOSA-N 488.013 3.936 0 40 JHAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(Cl)cc21 36360921 MTVUUUKVZHQGBN-QFIPXVFZSA-N 476.360 3.976 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc4ccccc24)CC(=O)N3)cc1 40399821 RDHHOJDVKDVUNN-SFHVURJKSA-N 455.474 3.740 0 40 JHAB O=C(CSc1nnc2c(=O)n(-c3ccccc3)ccn12)Nc1ccc(Br)cc1F 46047358 SREPSPVEBDKFKH-UHFFFAOYSA-N 474.315 3.513 0 40 JHAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCC(Cc4ccccc4)CC3)=C2C(=O)OC)cc1 57415329 HGRIDEDEGGMPFX-RUZDIDTESA-N 463.578 3.821 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64985999 UQWDHUFMHPNCOT-DEOSSOPVSA-N 482.558 3.916 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)N[C@H]1CCc2ccccc21 67255489 OHNINMRUEVLGCE-IBGZPJMESA-N 465.966 3.640 0 40 JHAB CCOc1ccc([C@H](NC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)c2ccccc2)cc1 71826935 DLZJZIGXTWSKGD-SXOMAYOGSA-N 483.568 3.767 0 40 JHAB CCn1ncc(C(=O)OCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)c1C(F)(F)F 95541038 HSHILMOHCGIUAY-UHFFFAOYSA-N 459.471 3.806 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100399258 NZOIRDAUIMFJBO-LTSYSURUSA-N 490.943 3.918 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cccc(C)c2C)cc1 113938481 XDAGUDCBKFFJEV-UHFFFAOYSA-N 451.548 3.545 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 224402762 SSOSDDOASQAHGG-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)CC(C)(C)O2 224554133 POUQELPQZIZHMV-LJQANCHMSA-N 464.559 3.799 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 225013118 GGORPUUNMAAUQG-UHFFFAOYSA-N 454.495 3.635 0 40 JHAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 225067106 HFYSGWOQRKGPDP-QGZVFWFLSA-N 494.373 3.656 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225262797 OPXJLESSPITBJN-QHCPKHFHSA-N 491.629 3.542 0 40 JHAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)cc1 225909899 NBNBORRXOCZTMB-KRWDZBQOSA-N 484.449 3.609 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 226045987 FZHHUDSCJMKCCK-UHFFFAOYSA-N 482.602 3.862 0 40 JHAB Cc1c(C(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)sc2ncn(C)c(=O)c12 257234822 GVGIBPBBVXWMFN-QGZVFWFLSA-N 452.511 3.999 0 40 JHAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1ncc2ccccc2c1=O 257280980 ONELFXZGVPENJH-XZZSEQHWSA-N 470.617 3.872 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2 257287834 PRROFMFOISDQTF-ZEQRLZLVSA-N 474.605 3.671 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC(c3nc(C)cc(Oc4ccccc4)n3)CC2)CC1 257289207 PXNDWUPUSYQUGX-UHFFFAOYSA-N 466.582 3.558 0 40 JHAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCCN(C(=O)OC(C)(C)C)CC3)n2)[nH]n1 257295165 QXGCAINSCVZANS-LJQANCHMSA-N 484.649 3.583 0 40 JHAB CCc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1 257307917 TUSMNCNONZDUOQ-JOCHJYFZSA-N 450.988 3.628 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 408562371 PDYQBCGLUASLSA-UHFFFAOYSA-N 475.423 3.909 0 40 JHAB COc1ccc(C(=O)N2CCN([C@@H](CCC(=O)O)c3ccccc3)CC2)cc1Br 408611575 UAEZUFHOYQDBIU-IBGZPJMESA-N 461.356 3.822 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4c(C)cccc4C)c3)C(=O)[C@@H]21 408657187 GPXGVYKBHPTHNE-VOFXCDAESA-N 458.514 3.801 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408658433 KVWVMHDRRMCHFR-YKTUVVHCSA-N 466.921 3.979 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1 408659970 KKFHUTZVVMTVKM-NRFANRHFSA-N 462.889 3.729 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408666262 PDODPNDBKMGVNL-IWMITWMQSA-N 466.921 3.978 0 40 JHAB CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)NCc2ccccc2)c1C 409109353 CBJFLSYJIXMBJG-UHFFFAOYSA-N 458.561 3.964 0 40 JHAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c1 409137589 YKLODAAGIGZRLB-KRWDZBQOSA-N 495.605 3.911 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(F)c1 409182293 KCQOZHNVSBMLEN-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409358149 KOBUUWSZKYOYJA-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB O=C([C@@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 506071017 JSKKDBOAEIHDIW-ZIAGYGMSSA-N 493.436 3.785 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCC(=O)c3ccc(F)cc3)cc1)CC(=O)N2 524733362 LPOIDLQMCPAKBN-IBGZPJMESA-N 497.490 3.722 0 40 JHAB Cc1cccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCN4CCCCCC4=O)c3)C2)c1 585270952 DVSIOQZMJXNDER-GDLZYMKVSA-N 496.648 3.809 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382170 IOIXXSSZRHSLRS-OHUMZHCVSA-N 475.486 3.992 0 40 JHAB biogenic,in-vitro CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CCN3CCCC3)CC2)C1=O 643554470 JXFIHSBLQKTJRJ-UHFFFAOYSA-N 455.643 3.735 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(C(C)C)nn3CC)CCO2)C1=O 643557500 TUZXTPMSQJLNQG-MUUNZHRXSA-N 496.652 3.892 0 40 JHAB COc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c(OC)c1 821472 WXXJMRQHINUIRB-UHFFFAOYSA-N 468.575 3.699 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 972328 SCVRFAMRLYVNCJ-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB CCCn1c(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 1370970 SHGHOMNXTLPKRO-UHFFFAOYSA-N 452.502 3.976 0 40 JHAB COC(=O)[C@@](SCC(=O)Nc1ccccc1)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F 2270423 SOFYRYOXIHPIQE-NRFANRHFSA-N 479.480 3.777 0 40 JHAB COc1cc2ccccc2cc1C(=O)O[C@@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 3253297 MQAQVXRNBFCPHZ-KRWDZBQOSA-N 459.502 3.830 0 40 JHAB COc1ccc(C(=O)OCc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCC1 3572881 LZIODBIWGOCMAP-UHFFFAOYSA-N 454.342 3.599 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2cn3ccsc3n2)ccc1C 8706635 XWTVLSUNPQZFNB-UHFFFAOYSA-N 456.549 3.695 0 40 JHAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCCO4)nnc2N2CCOCC2)cc1 8710455 MTUPKZGICUROAA-UHFFFAOYSA-N 466.563 3.549 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)[C@H](c3ccco3)C2)cc1 8745494 QLAFEZJEQUTJTA-HFZDXXHNSA-N 474.492 3.872 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)Cn3nc(C)c(S(=O)(=O)N4CCc5ccccc54)c3C)c2C)no1 8745973 HCLKPRBCBUIREB-UHFFFAOYSA-N 493.589 3.838 0 40 JHAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 9261642 IKSGCDVQJQIOIJ-UHFFFAOYSA-N 454.339 3.859 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)c(C)c2)cc1 9356513 FJANNMHNADHBNN-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB CCOC(=O)CCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(Cl)cc3)c(=O)c12 9381556 CSTDLKWLQXEGFC-UHFFFAOYSA-N 477.926 3.559 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)OC)ccc2C)cc1 9468781 IPXFOPQRXLRBRX-HSZRJFAPSA-N 496.585 3.709 0 40 JHAB COc1cccc(Nc2nnc(SCC(=O)c3ccc(CC(=O)N4CCOCC4)s3)s2)c1 9516947 YTXJTOQEWFMZKJ-UHFFFAOYSA-N 490.632 3.728 0 40 JHAB CCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 9519043 CDWBQUSBNXWJHL-CQSZACIVSA-N 460.376 3.637 0 40 JHAB Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)c(C)c1 9671978 FIXPCNFSQWYDML-UHFFFAOYSA-N 495.601 3.912 0 40 JHAB O=C(C[C@H]1OC(=O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9672342 XCPHANVFRKWBQG-JOCHJYFZSA-N 494.525 3.889 0 40 JHAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 10235742 RSNBRYSEIBAYTL-IAGOWNOFSA-N 457.983 3.997 0 40 JHAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(-c4ccccc4)cn23)n(C)c1=O 10271942 MGWZYVJHSKFMDP-UHFFFAOYSA-N 497.477 3.861 0 40 JHAB COc1cc(OC)c(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1Cl 10948846 KCAHCYDZAPGFMY-VOTSOKGWSA-N 465.886 3.578 0 40 JHAB CC(C)/N=c1\ccccn1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 11374489 NBJLLYXYZUEJRR-NCELDCMTSA-N 455.502 3.557 0 40 JHAB COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1 12377575 BRNRVIBSNAYTLG-QWFCFKBJSA-N 472.847 3.738 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 12490592 VPSTZLKUUHAJBF-HSZRJFAPSA-N 462.550 3.656 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N(C)C 12526322 CLGUOWLOHYPJQO-HSZRJFAPSA-N 467.591 3.837 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NS(=O)(=O)c3cc(C)sc3C)c2)cc1 12605783 XUBJPWPNAHNXNG-UHFFFAOYSA-N 482.605 3.984 0 40 JHAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 12607479 MTKJYMFBVWSAOA-UHFFFAOYSA-N 465.579 3.558 0 40 JHAB O=C(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1 12636955 USSUQUNTEPLIEV-UHFFFAOYSA-N 477.999 3.787 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 12733357 QQGOJQHTHODWGT-UHFFFAOYSA-N 495.576 3.548 0 40 JHAB COC(=O)c1sc(NC(=O)CCN2CCC(C(=O)c3ccccc3)CC2)c(C(=O)OC)c1C 12775720 OAUFGXWKZYQTIQ-UHFFFAOYSA-N 472.563 3.553 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)c1cccc(Br)c1 12799456 NPXZKZOLMSQTRW-FQEVSTJZSA-N 453.340 3.565 0 40 JHAB O=C1c2ccccc2C(=O)N1CC(=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 12825209 DHCFQLRAMYXSOX-RMKNXTFCSA-N 454.482 3.800 0 40 JHAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(C(=O)C(C)C)CC1 12943064 FRIFUDLZGGTHPT-BUHFOSPRSA-N 472.589 3.947 0 40 JHAB COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1 13027493 GQUIKPQOHYWSMO-UHFFFAOYSA-N 452.555 3.681 0 40 JHAB CN(CC(=O)N1CCN(c2ccccn2)CC1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 13128609 YEPZBFAZMDXKLD-UHFFFAOYSA-N 466.589 3.715 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(OC)ccc21 13163037 RVZPGHXMLLUVLG-PGIRIEJUSA-N 473.620 3.893 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500583 CHOKIAPWFPHRDI-RUZDIDTESA-N 490.608 3.543 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1F 13506714 RHQZQQASIYOARA-QHCPKHFHSA-N 467.497 3.883 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(=O)N3Cc2ccc(F)cc2)cc1 13564772 GFLWSZQJMGOEPH-UHFFFAOYSA-N 469.494 3.511 0 40 JHAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 13668494 CTPRIDBXSNJUMT-FQEVSTJZSA-N 465.660 3.500 0 40 JHAB CCOc1ccccc1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 13671062 CFPHLKWQUSOKPH-UHFFFAOYSA-N 460.596 3.631 0 40 JHAB O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCc2ccccc2C1 14203563 FYKQSZKHYKFXNP-FQEVSTJZSA-N 463.397 3.577 0 40 JHAB COc1cc(NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCc2ccccc2)cc2ccccc12 15721466 URYYDWUFEVBVHE-QFIPXVFZSA-N 461.518 3.704 0 40 JHAB COC(=O)c1ccccc1C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1 17011133 NXIKRIYTXMFMQW-FQEVSTJZSA-N 461.536 3.927 0 40 JHAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1 17278575 VAJUWMJXIAFQKP-IAGOWNOFSA-N 455.559 3.601 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N(C)C 18011478 GKFITRGJNBKLKQ-QFIPXVFZSA-N 471.554 3.668 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC 20041855 UQTNUKSZGTYAED-KRWDZBQOSA-N 476.595 3.768 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)cc1 20573895 MRYPBROVKCOIOF-AREMUKBSSA-N 473.554 3.922 0 40 JHAB CCOc1cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc(Br)c1OCC 21540716 WJZITIVDWVUPRF-UHFFFAOYSA-N 468.344 3.827 0 40 JHAB COc1cccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)c1 21643971 MLYVJRIMVGOMPR-HXUWFJFHSA-N 450.564 3.749 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CCN1C(=O)c2ccc(C)cc2C1=O 22571298 VMPCVCFLEOQKKX-UHFFFAOYSA-N 450.413 3.664 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OCC(F)(F)F)cc3)C2)s1 22690646 BHHXEQXTTXFZRD-INIZCTEOSA-N 476.542 3.715 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CCN(CCOc2ccccc2)CC1 22792602 UPIJGLMPIOSGHW-QFIPXVFZSA-N 457.574 3.941 0 40 JHAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)N(C)Cc1cccc(F)c1 23328759 KYLQICOMAAGNBK-KRWDZBQOSA-N 465.616 3.925 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3nn(-c4ccccc4F)c(C)cc3=O)cc2)c1C 24572887 ARYIZJOWUFGMAQ-UHFFFAOYSA-N 475.480 3.603 0 40 JHAB COC(=O)C[C@@H](NC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1)c1cccs1 25084904 YPJCVBDEYRXKRC-GOSISDBHSA-N 488.587 3.900 0 40 JHAB CCn1c(-c2cccs2)nn(CN2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1=S 26639668 XLCOAKOPXCUFMX-UHFFFAOYSA-N 463.654 3.823 0 40 JHAB CNC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)sc2c1CCCC2 27016373 FNKCKUDMQUXGTH-OAQYLSRUSA-N 451.548 3.939 0 40 JHAB COc1ccc(-c2noc(-c3cn(CC(=O)NCc4ccc(F)cc4)c4nc(C)ccc4c3=O)n2)cc1 33284148 AZHAVECPJDRKLG-UHFFFAOYSA-N 499.502 3.886 0 40 JHAB COc1ccc2[nH]c3c(SCC(=O)N4CCN(c5ccccc5F)CC4)ncnc3c2c1 33298742 INPJHKBXHXVKJQ-UHFFFAOYSA-N 451.527 3.700 0 40 JHAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1 34791450 TXFMKHPIQGATMV-UHFFFAOYSA-N 497.396 3.992 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 35828556 XSISGUOQSYXYCZ-NDBXHCKUSA-N 464.477 3.814 0 40 JHAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc2c1=O 36569453 OBBHOFLAVJYLKS-QGZVFWFLSA-N 487.530 3.685 0 40 JHAB biogenic CCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OCC)c(OC)c3)no2)c1=O 38652615 FDHCKCIPQOHBPI-UHFFFAOYSA-N 464.522 3.859 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccccc2CN(C)C2CCCCC2)ccc1OCC(N)=O 40040628 FZLXBNTWINCQQW-FYWRMAATSA-N 451.567 3.976 0 40 JHAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)COc4ccc(Cl)cc4)c3C)cc(=O)n2o1 41089652 QGALXOPEVJVUPO-UHFFFAOYSA-N 481.892 3.932 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(CNC(=O)c4ccc(Br)cc4)nc3s2)cc1 41089852 SGVDCJHZLUSEBC-UHFFFAOYSA-N 455.337 3.819 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(C)cc3)c2)c2c(c1=O)CCCC2 46027828 PSFQDOSIEUPEEH-UHFFFAOYSA-N 467.591 3.605 0 40 JHAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(OC)ccc3OC)c2c1=O 48989125 HMUXGSDBOWGPNX-UHFFFAOYSA-N 476.533 3.557 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1F 57472923 CHCBRLNIXXVJKE-UHFFFAOYSA-N 451.885 3.951 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCCCc2ccccc2)c(=O)c1CCO 67301333 GEHRMDRTMXFUSG-UHFFFAOYSA-N 473.495 3.521 0 40 JHAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1 72027261 RSNCESQTSCWYRP-UHFFFAOYSA-N 488.548 3.595 0 40 JHAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 89827637 ONCWFAJONYQRON-UHFFFAOYSA-N 492.597 3.513 0 40 JHAB O=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 95351450 OVFNOBYIPVHFAB-ZRZAMGCNSA-N 453.533 3.805 0 40 JHAB COc1cccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)c1 96296012 CAWNALVUYOXMRZ-QNWVGRARSA-N 455.486 3.762 0 40 JHAB biogenic,in-vitro C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)cc(F)c4n3C)cc2)C1 100823711 BOAVNFSHIYLKJS-LTNCHEBPSA-N 479.574 3.926 0 40 JHAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(Cc2ccccc2F)CC1 102575110 AXCXTVGSQGGFLT-RDNZODCXSA-N 493.417 3.747 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 195636735 NMXOSYSMBJWLGK-UHFFFAOYSA-N 481.412 3.658 0 40 JHAB CN(c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1)S(C)(=O)=O 216275327 YESNDUJLDYQDKH-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCOc3ccccc32)C1 222608740 ONHBVECBNIKQSZ-MRXNPFEDSA-N 464.971 3.565 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)C2)cc1 223211250 OEDLHYBMHSXXPS-OAHLLOKOSA-N 493.010 3.907 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223273427 HCLWXJXNOKHHNB-GOSISDBHSA-N 467.541 3.536 0 40 JHAB COc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(OC)cc1Cl 223349010 BCVJRJXBFHSZLC-UHFFFAOYSA-N 489.362 3.915 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 223506806 OTCPNFDGOKEYLS-QFIPXVFZSA-N 493.629 3.744 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223630567 SZPUWLHRYFFWAU-IBGZPJMESA-N 494.057 3.748 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224079467 DDIPDKNZXUXRJL-IBGZPJMESA-N 491.629 3.704 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)ccc21 225094644 JFCLCFWMPJFTIR-LBPRGKRZSA-N 483.999 3.538 0 40 JHAB COc1cccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3C)n2)c1 225302477 UMWHAWTWCCZLOZ-STZFKDTASA-N 458.474 3.734 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1N1CCCC1=O 225553497 XREHNHIQZYXZRQ-KRWDZBQOSA-N 475.998 3.815 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 225746747 AWJNUBOXVYLYQB-JOCHJYFZSA-N 480.030 3.550 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 226403413 NZOIRDAUIMFJBO-WECCILKDSA-N 490.943 3.918 0 40 JHAB CN1CCN(C(=O)C(C)(C)NC(=O)c2ccc(F)cc2)C[C@@H](Cc2cccc3cccnc23)C1 257218136 DBZIBFNXPJZUJC-IBGZPJMESA-N 462.569 3.515 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)Nc4cccc(C(=O)O)c4)CC[C@@H]3O[C@H]21 257242427 ICLJKWPRLAANLF-AYALFZQESA-N 480.561 3.971 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)C(=O)N1CCOCC1 408586446 ADOKDMPAOQCCPO-JOCHJYFZSA-N 494.613 3.704 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)N1CCOCC1 408600320 AEDZGIBMWROSMW-IBGZPJMESA-N 482.558 3.906 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)c(OC)cc1Cl 408602642 IOZAWLYIBHXSNR-AWEZNQCLSA-N 470.975 3.698 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 408611898 XLXIXUROEAHXJF-AWEZNQCLSA-N 468.959 3.611 0 40 JHAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)O)n[nH]1 408630961 FBOUGWBSDDNUPY-PXNMLYILSA-N 461.883 3.815 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)c(OC)c1 408646826 IWGZAYAJXMVIRU-LBPRGKRZSA-N 452.290 3.790 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408672407 WKAGXCKFKBHMKD-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)[C@H]2C1 408689114 YIAQREJPUXOXOR-CTNGQTDRSA-N 470.529 3.582 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704221 LBOYFJPENNYLBE-KRWDZBQOSA-N 452.532 3.918 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3sccc3Br)c2=O)=N1 409037440 CLAYOJIWTPYZGT-MUMAZLPKSA-N 489.416 3.622 0 40 JHAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 409365550 YJBKNLORTGTQMH-CQSZACIVSA-N 466.592 3.955 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 409389359 HJJAUMRLWOUIDI-UHFFFAOYSA-N 484.530 3.675 0 40 JHAB CN1CCCCCCN(C(=O)c2nccnc2N)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582293 QWRFFKJBANOEGR-CTNGQTDRSA-N 451.571 3.537 0 40 JHAB COc1ccc(/C(=C\c2nn3c([C@@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)c2ccccc2)cc1 1505838447 MOMXSSLDVFBHJI-CBAAQYGVSA-N 495.630 3.922 0 40 JHAB N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(C(=O)N2CCNC(=O)C2)cc1 1547203739 QBIWHYAHTHIGMO-UHFFFAOYSA-N 493.976 3.802 0 40 JHAB Cc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)c(C)c1 1549167686 RFLCJZIRNYYAEI-XMMPIXPASA-N 459.590 3.768 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1 832038 MIEIPDSZYBSFLM-UHFFFAOYSA-N 490.585 3.627 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 879731 GLTRCSYHJPJKSL-NRFANRHFSA-N 453.564 3.923 0 40 JHAB Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1C 925527 SCNHZDBLERULRM-LJQANCHMSA-N 498.630 3.828 0 40 JHAB COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccnc3)c(=O)[nH]c2cc1OC 1377566 AEFVFMGJKXOSPJ-UHFFFAOYSA-N 473.485 3.512 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4ccco4)cc3Cl)CC2)cc1 1410653 ICXHVUIDGOFJEV-UHFFFAOYSA-N 475.954 3.705 0 40 JHAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H](O)c2ccccc2)cc1 2372608 VTSOZJPJJSGFPA-NZQKXSOJSA-N 455.466 3.858 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O 2621094 LZKWYJRYANGIKN-UHFFFAOYSA-N 493.903 3.644 0 40 JHAB CC(C)Cn1nc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O 2641029 BRTFYNGJPIEVOW-UHFFFAOYSA-N 463.412 3.747 0 40 JHAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(C)ccc21 2691741 ALWFUUWCIMVZFD-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1F 2728576 XSTKXRCBTUFCTB-HXUWFJFHSA-N 480.496 3.641 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C 3301617 APEKSPVMZLGFHA-UHFFFAOYSA-N 488.606 3.981 0 40 JHAB O=C(c1ccccc1OCc1ccccc1Br)N1CCN(c2ncccn2)CC1 3363931 OBSNIISSPCGHGL-UHFFFAOYSA-N 453.340 3.781 0 40 JHAB O=c1c2cc3c(cc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1nc(-c2ccccc2)no1)OCO3 8593294 SWPUKTJXTSUTAM-UHFFFAOYSA-N 488.887 3.692 0 40 JHAB CC(C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1 8620995 DTRRBWLIXAEMEX-UHFFFAOYSA-N 458.609 3.515 0 40 JHAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 8706063 JTDWKXHRRPFMHL-GOSISDBHSA-N 470.245 3.874 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1 8710511 NASZTSSCWZNLNM-UHFFFAOYSA-N 489.605 3.637 0 40 JHAB CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1 8914613 HLXRWBUOXXTWQT-OEAKJJBVSA-N 494.525 3.577 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c(Br)c1 9013942 JYFFTTFOFVNVQH-GFTAFNIFSA-N 494.389 3.806 0 40 JHAB COc1cc2c(=O)n(C3CCCCC3)c(=O)n(CC(=O)Nc3ccccc3C)c2cc1OC 9059484 AMTHPAFQZUVQPA-UHFFFAOYSA-N 451.523 3.633 0 40 JHAB CN(C)CCCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2ccc(F)cc2s1 9151885 XWISKKYPBVSEKC-UHFFFAOYSA-N 454.527 3.687 0 40 JHAB COc1cccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Br)c2)c1 9237827 PDZDYEQJOBVUEU-ZWKOTPCHSA-N 490.383 3.764 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCC(=O)Nc2ccccc2Br)cc1 9364856 DHATVPFPOKZBNP-UHFFFAOYSA-N 491.345 3.825 0 40 JHAB CCn1c(SCC(=O)N2CCCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9414764 XYOHZHINAWEBKI-UHFFFAOYSA-N 464.657 3.726 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCCc2ccccc2)cc1OC 9439260 LZUHNPXTTHLLHD-UHFFFAOYSA-N 468.531 3.533 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)Nc1cccc2ccccc12 9493925 QGMGYDGMDTYSIT-UHFFFAOYSA-N 465.465 3.827 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)cc1C 9496774 VQJYDPSCTKZQSY-HXUWFJFHSA-N 471.604 3.661 0 40 JHAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cccc(C(F)(F)F)c1 9519641 FSUKHRWYGPSFAL-UHFFFAOYSA-N 493.507 3.695 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(N2CCCC2=O)c1 9547747 VGFXPYBJTUAFQY-UHFFFAOYSA-N 469.607 3.949 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1 9583511 RBXHLBOOCDIZHK-YQCJOKCJSA-N 451.957 3.830 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ncc(-c3ccccc3)o2)c1 9635440 ZJZJJMIDAQTFDK-UHFFFAOYSA-N 455.536 3.549 0 40 JHAB CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3c(F)cccc3Cl)c2=O)CC1 9725837 DQPUUDMNGLBPBV-UHFFFAOYSA-N 463.962 3.618 0 40 JHAB CCOC(=O)N1CCN(C(=O)[C@H]2CS[C@H](c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)CC1 9850239 QIHKRSCCLPMJFE-IEBWSBKVSA-N 484.018 3.992 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@H]1c1cccs1 9867029 YNGMPANMDUPCLQ-IBGZPJMESA-N 476.620 3.674 0 40 JHAB COc1ccc(-n2nnnc2S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 9867098 CFXFOONUTRWFLH-SFHVURJKSA-N 457.943 3.638 0 40 JHAB COc1ccc(CNc2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)s2)cc1 9884239 YXHVLIDPOQQSLM-UHFFFAOYSA-N 457.581 3.698 0 40 JHAB COc1cc(N[C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)ccc1N1CCCC1=O 10185061 KGGKJQBACGEREV-CYBMUJFWSA-N 476.455 3.627 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc(OC)c1OC 10218805 NAYVWHBVAPZQCY-UHFFFAOYSA-N 488.606 3.631 0 40 JHAB COc1ccc(CN(C)C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10433868 CPTWEPINQASLEZ-UHFFFAOYSA-N 454.976 3.562 0 40 JHAB CCOC(=O)c1ccc2nc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1 10755417 OGLYYKIONDMBSS-CQSZACIVSA-N 479.605 3.574 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3ccc(F)cc3)CC2)c1 11917267 HPZWKMIVKXBNTA-UHFFFAOYSA-N 496.560 3.754 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 12497658 CMJKOGCJVKPULE-GIRPNKPCSA-N 464.562 3.946 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3cc(C)ccc3OC)nc12 12522777 BEJSCGBHOFNLOD-UHFFFAOYSA-N 467.595 3.623 0 40 JHAB COc1cc(Br)c(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1OC 12543841 SXYBCLQZIASQEI-UHFFFAOYSA-N 478.368 3.821 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1F 12551239 YGGNNMKMSXZXDZ-NRFANRHFSA-N 490.988 3.519 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 12553394 SHZGTNZVJSTCGK-UHFFFAOYSA-N 481.599 3.958 0 40 JHAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c2ccccc2O1 12567943 MMXOEFPUFZVLRW-OFNKIYASSA-N 478.936 3.624 0 40 JHAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 12580933 RFWOUJXGNSCSPL-BCHFMIIMSA-N 455.562 3.981 0 40 JHAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)Nc1ccc(Oc2ccccc2)cc1 12634687 HXDRSNBPMLSHKS-UHFFFAOYSA-N 467.547 3.979 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)o2)cc1C 12730196 WZQPRQMITGCXLI-UHFFFAOYSA-N 489.544 3.702 0 40 JHAB CN(CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)Cc1ccc(OC(F)F)cc1 12791424 YNAACYPAMPRFCW-UHFFFAOYSA-N 488.398 3.888 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 12863617 QFLSIONBXRXLER-MRXNPFEDSA-N 464.488 3.741 0 40 JHAB CCCOc1ccc([C@@H]2CN3C(=O)CN(CCOC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 12873050 BBGZBKMAMXUSDA-MMTVBGGISA-N 491.588 3.643 0 40 JHAB biogenic O=C(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12877062 HNDKJGZTDGAKLU-IBGZPJMESA-N 485.631 3.773 0 40 JHAB CC(=O)c1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc1 12989619 LMUWBWUTGBPAJN-INIZCTEOSA-N 456.564 3.708 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1 13468051 IGAFBEKXBSRCGD-UHFFFAOYSA-N 461.503 3.903 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1 13501870 XKGOPGKTMHPXGY-JOCHJYFZSA-N 490.601 3.666 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1S(=O)(=O)NCCc1ccccc1 13581951 QROXNCHQGHUWNS-FQEVSTJZSA-N 466.603 3.967 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1 13669457 LAJLUGSUFNFLQG-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13680707 ZSSQSPUVMJJGCO-NRFANRHFSA-N 458.923 3.944 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NC(=O)c1ccco1 13986280 NYHJREJMQYTAGJ-UHFFFAOYSA-N 453.520 3.877 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@@H]1CCN(Cc2ccccc2)C1 14093320 XAKRMQNNFJSIBA-QGZVFWFLSA-N 450.589 3.577 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 14155343 FZONFXAEWWCWOY-LJQANCHMSA-N 465.575 3.718 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14237167 WNKBJVYKSRBGDX-QGZVFWFLSA-N 451.386 3.508 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 15615205 JABNTPWXWXFGGN-MRXNPFEDSA-N 484.496 3.922 0 40 JHAB CC(=O)c1ccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 15743037 NHMUELYZHRNPMO-UHFFFAOYSA-N 496.541 3.869 0 40 JHAB Cc1ccc2nc(COC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Cl)cc3)cc(=O)n2c1 15748693 QNYZWMFVVMJJHW-QFIPXVFZSA-N 475.932 3.741 0 40 JHAB C[C@@H](Oc1ccccc1)C(=O)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047843 RGKHNBQIHROWQD-GFCCVEGCSA-N 473.532 3.505 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc1S(=O)(=O)NC(C)C 17961583 OAMWIODQAYOHLD-CYBMUJFWSA-N 455.374 3.635 0 40 JHAB COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010536 OTXBMYWQPMFOJP-UHFFFAOYSA-N 460.596 3.652 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(C2CCCCC2)CC1 20065275 VSWYPKYTACIVDI-UHFFFAOYSA-N 456.587 3.632 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C 20083685 AYEOTGUMIHHXIN-VWLOTQADSA-N 485.636 3.794 0 40 JHAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1nc(-c2cccc(Br)c2)no1 21363935 BWEVTSQTKAHQJN-UHFFFAOYSA-N 467.258 3.582 0 40 JHAB C[C@@H](C(=O)NC1CC1)N1CCN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)CC1 22809036 GUALWPGBGGGQOY-SFHVURJKSA-N 497.068 3.966 0 40 JHAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)CC1 23882746 RTZYBYREVDOMKN-UHFFFAOYSA-N 463.607 3.885 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(OCCC(C)C)c(OC)c2)NC(=O)N[C@H]1c1ccco1 24002881 WAFTYZGIFGXMNE-QFIPXVFZSA-N 486.521 3.741 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)CC34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)O1 30135936 JJJFMXYZMKBIHS-ZAKOGJKOSA-N 460.640 3.773 0 40 JHAB O=C(NCC(F)(F)F)c1cccc(NC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)c1 30586960 RQPDZIHLTMELQC-UHFFFAOYSA-N 457.334 3.831 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1 31082402 RAGQHFOQJNZRSL-UHFFFAOYSA-N 465.575 3.666 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32640040 NHMMRUMEEVFEQN-RBUKOAKNSA-N 464.012 3.616 0 40 JHAB O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32719557 NJNDKOCJZRYXKL-HXUWFJFHSA-N 452.507 3.679 0 40 JHAB CC1CCN(Cc2nc3sc4c(c3c(=O)n2CC(=O)Nc2ccc3c(c2)OCCO3)CCC4)CC1 32747309 FNDYSSNMRASBPS-UHFFFAOYSA-N 494.617 3.589 0 40 JHAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1nnc2ccccn12 32809144 ZGEVRAGKWRAYID-KRWDZBQOSA-N 455.547 3.947 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)c1 32815070 MWPGTXYHAVWDLC-IBGZPJMESA-N 484.405 3.877 0 40 JHAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 32972064 YIBJHOUMYVRERM-SNVBAGLBSA-N 457.312 3.502 0 40 JHAB COc1ccc(CCNC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)cc1OC 33089168 DTGMBUXJXMZVGB-ZDUSSCGKSA-N 471.351 3.871 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c3)CC2=O)cc1 34807840 LSDWGDVBOLDZNJ-PJCFOSJUSA-N 488.540 3.745 0 40 JHAB CCCn1cnc2nc(COc3ccccc3NC(=O)c3ccccc3Br)cc(=O)n21 41077126 MNMZOIGXLOXKIG-UHFFFAOYSA-N 482.338 3.895 0 40 JHAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 49560931 LJYGJTIOUCFWGD-GOSISDBHSA-N 499.662 3.657 0 40 JHAB CCNc1nn(CC(=O)Nc2ccc(F)c(F)c2)c(N)c1-c1nc(-c2ccccc2C)no1 57354755 DLYJYAQGPYESKH-UHFFFAOYSA-N 453.453 3.839 0 40 JHAB COc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 59475265 KRTMLRCLYSAQDP-UHFFFAOYSA-N 458.967 3.903 0 40 JHAB COc1ccc(C(NC(=O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)c2ccc(OC)cc2)cc1 62279525 YBFSZGDPFNFVKB-UHFFFAOYSA-N 487.600 3.934 0 40 JHAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 62572282 ALSHRHCMPHVLSM-DEOSSOPVSA-N 490.629 3.507 0 40 JHAB CCCn1c(CNc2ccccc2CN2CCC(CO)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 62626357 KPVCBNKMSBODCR-UHFFFAOYSA-N 499.681 3.513 0 40 JHAB COc1c([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)cc2c(c1OC)OCO2 66087934 BJBVXIPLVWUYNR-ZDUSSCGKSA-N 454.410 3.535 0 40 JHAB CC(=O)Oc1ccc2c(C)c(CC(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)oc2c1OC(C)=O 101342558 RYRAXHMMBYNWAA-MRDQGFSESA-N 469.534 3.922 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)n2Cc2ccco2)C1 103967939 KBJCXXAELNGHJU-BZUAXINKSA-N 462.620 3.507 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O 138794894 UEQMJCVNJKNITJ-INIZCTEOSA-N 459.340 3.909 0 40 JHAB CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222809179 IYRPBMLFOAOYOF-GOSISDBHSA-N 477.001 3.860 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223120195 ZWHWTKSKKWIBHQ-AREMUKBSSA-N 497.595 3.839 0 40 JHAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCOCC1 223458295 IQXIHMCZPSGMJA-SFHVURJKSA-N 462.637 3.846 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223571864 OZLUTUYVEWPYQF-AREMUKBSSA-N 462.546 3.607 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1C 223960829 LTYSSRZTWGLNTE-HXUWFJFHSA-N 465.015 3.694 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 224069327 CKQUWLPWFGVQPI-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB Cc1ccc(OCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c(C)c1 224371480 ROHBNECZKLKYMB-UHFFFAOYSA-N 454.523 3.813 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)Cc1ccccc1Cl 224418735 PCDCVXWOOJVVKE-UHFFFAOYSA-N 461.436 3.805 0 40 JHAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)c1 224831882 YDMUYGZNFAXXPY-PKTZIBPZSA-N 475.578 3.597 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)Cc1ccccc1F 224875717 GTGXMZJBZFPTOE-UHFFFAOYSA-N 479.426 3.944 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 225472583 AINPEOBBQNMQIZ-LJQANCHMSA-N 494.057 3.828 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 225725911 FFTKTDSYXLATCS-UHFFFAOYSA-N 452.001 3.637 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccccc3OC)Oc3ccccc32)cc1 260763905 INPNVVOZWSAIJB-BXKMTCNYSA-N 482.558 3.538 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408545150 PXHCSGXIBSGKJS-LPHOPBHVSA-N 464.035 3.540 0 40 JHAB CC(C)OCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408602164 IAASKAZHMSQLGU-LJQANCHMSA-N 473.422 3.814 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@@H]2C1 408643282 RAIQXEGHWGYSJA-HIIFVVRCSA-N 460.530 3.566 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408662076 MMPRICNWYLRRGW-IKTUDFLQSA-N 478.932 3.834 0 40 JHAB CC[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O 409019438 JEBXFECSJGHLQP-MRACZJACSA-N 491.303 3.598 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N1 409031722 KMUDIUACHIBBBF-MTGKDYNDSA-N 483.387 3.561 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1 409095135 HLNCPUPAQZNSOL-YJADQXIJSA-N 497.064 3.712 0 40 JHAB COC(=O)[C@]1(C)NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 409281731 NYSUBZGAPULYHA-VVZHRXSXSA-N 474.944 3.924 0 40 JHAB COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1OC 604404539 PDDXPCOAIFNJOY-MHZLTWQESA-N 499.567 3.958 0 40 JHAB biogenic Cc1c(C(=O)Nc2cc(NC(=O)CN3CCCC[C@@H]3C)ccc2F)cnn1C1CCOCC1 1542090505 DOGJVPKBXSRWKM-INIZCTEOSA-N 457.550 3.747 0 40 JHAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3F)n2)cc1 797086 POTAQHVMURUPRO-UHFFFAOYSA-N 460.469 3.769 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 827534 FNCDOYAKEGFQBX-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc3c(n2)[nH]c2c(OC)ccc(Cl)c23)c1 917734 FTZWSNKBTYAFOX-UHFFFAOYSA-N 459.915 3.916 0 40 JHAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC)cc3)c(C(=O)Nc3ccccc3)sc2n1 1320846 UGZCDTUNQAUZCR-UHFFFAOYSA-N 490.541 4.000 0 40 JHAB Cc1cc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2cc1C 1335262 IVTIIHLRILREAM-FQEVSTJZSA-N 491.009 3.713 0 40 JHAB CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc(O)c1 1459650 CIFUMGGCHWQZMW-UHFFFAOYSA-N 467.518 3.903 0 40 JHAB O=C1Nc2ccc(S(=O)(=O)Nc3ccc(I)cc3)c3cccc1c23 2184750 NBYIKGOLOUNEGO-UHFFFAOYSA-N 450.257 3.811 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCN(c2ccccc2F)CC1 2365718 RRUZPGCTRDUNCQ-UHFFFAOYSA-N 458.921 3.898 0 40 JHAB CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3S[C@H](C)C(=O)N32)ccc1OC(C)=O 3636576 GHVQXCCZTBDHGH-JLTOFOAXSA-N 460.552 3.858 0 40 JHAB CN1C(=S)S[C@@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2ccccc2)C1(C)C 8407888 PFLZKMORWYXNMB-NEYJZJCJSA-N 453.589 3.601 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2ccc(Br)c(C(F)(F)F)c2)c1 8705848 JBGTUCLDFIVIKU-UHFFFAOYSA-N 480.306 3.769 0 40 JHAB COCCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccccc1Cl 8834797 GUIUSTXLNHLESC-MXYOFHBISA-N 495.000 3.743 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2cc(=O)n3cc(C)ccc3n2)c1 8883739 KEHJWQQIPHYFJN-UHFFFAOYSA-N 478.526 3.744 0 40 JHAB O=S(=O)(c1cccc(N(CCOc2ccccc2)S(=O)(=O)c2cccs2)c1)N1CCCC1 8942100 GTRZQVRIUWWXQL-UHFFFAOYSA-N 492.644 3.807 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2)cc1 9231929 IVTFFEMPFWEIMJ-NRFANRHFSA-N 487.556 3.690 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H](C)c3cccs3)c2)cc1 9378550 YFEXVHMKBKJFQF-HNNXBMFYSA-N 474.560 3.592 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)COc3ccccc3)scc12 9381516 BRVUETDLSWTMTE-UHFFFAOYSA-N 467.478 3.781 0 40 JHAB Cc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 9392255 XBJJAYPATZPQLB-HSZRJFAPSA-N 469.588 3.907 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)Nc1cccc(C(=O)NCc3ccc4c(c3)OCO4)c1)CC2 9420205 FVEFKACAKQDFGK-UHFFFAOYSA-N 489.528 3.953 0 40 JHAB biogenic O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9427837 ABCSCWARKDMHQU-UHFFFAOYSA-N 450.476 3.723 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC)c(OC)c1OC 9587621 VPXYJYWGULDFPZ-UHFFFAOYSA-N 460.527 3.599 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=S)NCc1ccc2c(c1)OCO2 9631104 LGVMVNWKCFEGPT-UHFFFAOYSA-N 459.568 3.536 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21 9708342 RRRCQISZXXFOHP-HSZRJFAPSA-N 458.587 3.808 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9782352 MHBLJUCHOIKXLH-OAQYLSRUSA-N 456.564 3.610 0 40 JHAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9817676 OBQQXVSSEBPGQQ-OAQYLSRUSA-N 461.653 3.880 0 40 JHAB C[C@H](NC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 9831382 ZUWPNKCGQQMJTA-IBGZPJMESA-N 451.530 3.903 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9870414 CWTHDFHLOJGIBM-UHFFFAOYSA-N 478.570 3.872 0 40 JHAB CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1 9971147 LYIOGNJSRPMMPG-UHFFFAOYSA-N 464.532 3.874 0 40 JHAB C[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)c(Cl)c1 10279111 BWAQLLNZZLCXJY-LBPRGKRZSA-N 478.423 3.636 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3c4c(nc5ccccc35)CCC4)CC2)c(F)c1 10558481 GTKYYKAPBUEKNO-UHFFFAOYSA-N 475.520 3.571 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cc2ccccc2o1 10672825 JQKDZEMDAOYHCK-UHFFFAOYSA-N 462.535 3.632 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(Br)c1 11720014 XBFYBBOYBHMRRR-CQSZACIVSA-N 486.457 3.589 0 40 JHAB O=C(COc1ccc(N2CCCC2=O)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11767286 AGNCSAKXMYPVMF-UHFFFAOYSA-N 462.575 3.846 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1ccccc1NCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 12640508 ZOYCCUJCJWKQCK-AWEZNQCLSA-N 450.520 3.766 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 12688949 DKIIWEGCMJVMGN-UHFFFAOYSA-N 468.554 3.763 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N[C@H]4CCCc5ccccc54)C3=O)ccc2c1 12758347 PPMSTFQLIUIFIC-WNCULLNHSA-N 457.530 3.809 0 40 JHAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12798098 PNIKUOLZEPIIOI-UHFFFAOYSA-N 477.945 3.979 0 40 JHAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 12846225 REOGUDVOOJWDGR-JIPXPUAJSA-N 495.551 3.898 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(c3cnccn3)C2)c1 12914171 NLVURKALFLMDNZ-IBGZPJMESA-N 495.605 3.556 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(I)cc3)n2)C[C@@H](C)O1 12995182 NKAVBEPENAKEMO-TXEJJXNPSA-N 457.337 3.609 0 40 JHAB Cc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCC1 13114933 RXFAETJANBMFMC-UHFFFAOYSA-N 465.616 3.755 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1 13501653 FKTBYDPDAWBKTQ-UHFFFAOYSA-N 468.554 3.913 0 40 JHAB O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1)Nc1nccs1 13501712 ADHMIUUZDKBJCM-UHFFFAOYSA-N 452.939 3.746 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCSCC3)cc2c1 13511663 ATKCDOMEIMVZQS-QHCPKHFHSA-N 460.607 3.512 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3C(=O)O)[C@@H]2C1=O 13811436 NMPBEPIWKKUHAG-VABKMULXSA-N 458.470 3.835 0 40 JHAB CCC(CC)c1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2)s1 13944697 NSSBOPYHLLUJFU-MRXNPFEDSA-N 455.584 3.961 0 40 JHAB O=S(=O)(c1ccc(NC[C@H](c2cccs2)c2c[nH]c3ccccc23)nc1)N1CCOCC1 14123938 DAHZNQHESQESRH-FQEVSTJZSA-N 468.604 3.889 0 40 JHAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)CC(=O)N23)cc1 16031438 ALEGXWNTABLZJX-NAKRPHOHSA-N 493.563 3.882 0 40 JHAB biogenic CCCCNC(=O)COC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)NCCCC)s2)s1 16043517 PNQLSCMSRQOEIL-UHFFFAOYSA-N 480.608 3.623 0 40 JHAB CCN(C(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl)[C@H]1CCS(=O)(=O)C1 16684637 ACMGHQGQAQUDCN-IJDCCNJMSA-N 456.395 3.595 0 40 JHAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)n1 16751818 KXNNJKGQQUPSIO-UHFFFAOYSA-N 476.392 3.583 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20048139 QXOOYCKCXXTWGX-HSZRJFAPSA-N 497.661 3.926 0 40 JHAB O=C(Nc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)s1)c1ccccc1F 20983922 CQPFKRCCPQWNAP-UHFFFAOYSA-N 460.541 3.564 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)c1ccc2c(c1)OCO2 22528605 INLLPVDWZPXZAM-VWLOTQADSA-N 466.559 3.786 0 40 JHAB O=C(c1ccc(F)cc1)c1ccc(OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 22674083 WSJOCHBEGOXRBV-UHFFFAOYSA-N 455.507 3.657 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 22851677 ZYKYJZGRABNWNL-XMMPIXPASA-N 493.629 3.874 0 40 JHAB COC(=O)C1CCN([C@@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852111 IVVIZTLIFSWTDM-KRWDZBQOSA-N 456.499 3.870 0 40 JHAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 23013432 PHHHPQKLVJMEHO-UHFFFAOYSA-N 456.955 3.987 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCCC4)nc3c2=O)c1 23108741 XXTKNBDGTGVBSA-UHFFFAOYSA-N 491.573 3.776 0 40 JHAB CS(=O)(=O)c1ccccc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23696497 HOJRMVGOLNDROZ-UHFFFAOYSA-N 470.541 3.916 0 40 JHAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 28924500 GRBVGZRVHSUAGW-AREMUKBSSA-N 451.530 3.876 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1 32831079 VVKOTKPUSHYEET-UHFFFAOYSA-N 471.623 3.739 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](NCc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)c1 32865673 QZFQOGUIFBWPLV-SANMLTNESA-N 493.629 3.794 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)CC3)cccc2c1 32895866 SLBXXOQKOJNLNC-GOSISDBHSA-N 495.601 3.593 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)cc1 32905902 ZFNFGDORRABYKC-UHFFFAOYSA-N 470.595 3.582 0 40 JHAB Cn1ccnc1COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 32936700 CWVJSIRDOGWQBB-UHFFFAOYSA-N 468.579 3.816 0 40 JHAB NC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)c2ccccc2O1 32986104 DUBIHPCMKKOWCI-FQEVSTJZSA-N 496.306 3.687 0 40 JHAB COc1cccc(C(=O)[C@@H]2[C@]3(C(=O)Nc4ccc(F)cc43)N3CCC[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 35375607 JGONVJFMIQKIPP-OMUKXZKBSA-N 497.526 3.849 0 40 JHAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N[C@@H](C)CCc3ccccc3)nnc12 35528553 TUHOYMIVCWCJCX-KRWDZBQOSA-N 451.596 3.832 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)CC(=O)Nc3cc(C)on3)[C@@H]2c2cccs2)cc1 40013134 MQPPNMZUSNODAL-VGOFRKELSA-N 452.536 3.544 0 40 JHAB O=C1COc2cc(S(=O)(=O)N3CCC[C@@H](c4cc5ccccc5[nH]4)C3)c(Br)cc2N1 40135492 ZEPMUYQUBOBMNK-CQSZACIVSA-N 490.379 3.830 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 40146714 LHTXVEGVIIIISD-NRFANRHFSA-N 499.614 3.730 0 40 JHAB CSc1nn(CN2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c(=S)s1 40149231 WYVNVMICZKZOCN-HUUCEWRRSA-N 487.717 3.581 0 40 JHAB Cc1cccc(-n2c(N3CCCC3)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)c1 48990442 WWPSUWJLDBUJIG-UHFFFAOYSA-N 482.540 3.953 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(N(C)Cc3ccccc3)nc2c1 49006459 YNTYTSRSPWPBMT-UHFFFAOYSA-N 459.502 3.826 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)NCc1ccco1)CC2 80357045 UWENRMRQZLSGGF-VOIUYBSRSA-N 481.524 3.798 0 40 JHAB COC(=O)c1nc(NC(=O)CN2C=Cc3cc(OC)c(OC)cc3CC2=O)sc1-c1ccccc1 95478766 GGPLPKOPEPKVBO-UHFFFAOYSA-N 493.541 3.608 0 40 JHAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100517951 AFXJSRMXIYMRBN-AWNVBDKFSA-N 476.532 3.977 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 100798729 PKADANAAXXZXPE-GOTSBHOMSA-N 472.520 3.636 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)CCCC2 222945252 GECSGCKYASLPRO-INIZCTEOSA-N 462.999 3.731 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223083936 RLFHETHALNOJRM-QFIPXVFZSA-N 487.666 3.875 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223882220 HDEQRVJXDMFZGC-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB COc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 224325918 TVDBJWVNZIGAKN-UHFFFAOYSA-N 478.636 3.647 0 40 JHAB COc1cccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 224327737 BOHDKOGESDDQRX-UHFFFAOYSA-N 478.636 3.791 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 225455391 LIRPAXWMFDGNGH-QFIPXVFZSA-N 493.629 3.824 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 225594898 MTCNGZGOYUFNAX-XMSQKQJNSA-N 494.057 3.828 0 40 JHAB COc1ccc(N(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226013511 GEZKFPYNDVVPMZ-UHFFFAOYSA-N 476.595 3.699 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)c(C)c1 226054399 YXEIXFLZCBYABU-UHFFFAOYSA-N 486.594 3.798 0 40 JHAB CC(=O)Nc1cc(NC(=O)CN2CCN(C(C)=O)[C@@H](c3ccc(C(F)(F)F)cc3)C2)ccc1C 257208508 BMLQQXMVDGEVEO-JOCHJYFZSA-N 476.499 3.816 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCN2CCCC2)CC[C@@H]1Oc1ccccc1 257224366 FBNSPTZYQVOQKE-AHWVRZQESA-N 463.622 3.817 0 40 JHAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2ccc(F)cn2)CCO1)N1CCCCC1 257239128 HOBHCQFWPCJXQE-XMMPIXPASA-N 461.965 3.927 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1ccnc(-c3ccccn3)n1)C(=O)CO2 257285269 PGJOYAHRSIBKSX-OAQYLSRUSA-N 471.561 3.925 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)c(C)c1 408616185 WZANENQXTKPQKW-LJQANCHMSA-N 461.518 3.583 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@H]2C1 408647260 WTXGXZAOZOJFMD-XGRCMKMKSA-N 462.477 3.630 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1C 408651381 CGKJQFMUKIMNRQ-QCWVNVONSA-N 472.541 3.797 0 40 JHAB O=C(CCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl)NCc1ccccc1 408665428 LTYJJMMDMJHICF-UHFFFAOYSA-N 453.720 3.681 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 408670450 SKDKZLNYQUFUPL-RONBOSOKSA-N 488.540 3.579 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCOCC3)cc2c1 408713377 VSLWVHYGRHAAOE-UHFFFAOYSA-N 466.968 3.837 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 409060119 SXJXHDKBFKZOLL-FTJBHMTQSA-O 471.581 3.558 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(Br)c1OC 409212055 PMZFDGWYSVVXRR-VGOFMYFVSA-N 458.330 3.702 0 40 JHAB CC(C)OCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 409386476 FPLOCTMMJQFXAT-UHFFFAOYSA-N 483.428 3.571 0 40 JHAB O=C1CSc2ccc(C(=O)N3CCN(c4nn5cc(-c6ccc(F)cc6)nc5s4)CC3)cc2N1 513149948 YOLBGYDGEPMUCO-UHFFFAOYSA-N 494.577 3.604 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1ccnc1 585270245 DHHWTXATDUHRAB-UHFFFAOYSA-N 465.594 3.993 0 40 JHAB Cc1ccc2nc([C@@H]3CCCN(C(=O)CN4C(=O)c5ccccc5N5C(=O)CC[C@@]45C)C3)[nH]c2c1 589695071 ORUQZEJSCBVGLT-CLYVBNDRSA-N 471.561 3.576 0 40 JHAB COCCC(=O)N1Cc2ccccc2N(C(C)=O)CC[C@H]2CCC[C@@H](C1)N2Cc1nccs1 643577851 GNTLVMJBPDREAZ-YADHBBJMSA-N 470.639 3.688 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2ccc(NC(C)=O)cc2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089479 GPVTVZHOKOEOLI-IBGZPJMESA-N 496.516 3.799 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)NCc4ccc(C)cc4)c3)CC2=O)cc1 1889139534 WZQAARLACQCMTG-NRFANRHFSA-N 457.530 3.925 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 656470 ABYRBAXXWIMJEU-UHFFFAOYSA-N 468.531 3.875 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccco2)cc1 897514 ABDBXAKKQZBQOX-UHFFFAOYSA-N 464.503 3.809 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc2OC)cc1 982578 UBJQJNCPXPWDAS-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1nc2c(C)cccc2s1)C(F)(F)F 2050317 DNAFPCXVJBJUHZ-IBGZPJMESA-N 453.442 3.887 0 40 JHAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12 2128790 VFNBXEONZOBXJI-OAQYLSRUSA-N 474.469 3.698 0 40 JHAB biogenic COc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2621110 AJPODEYJLZGHCN-NSHDSACASA-N 458.820 3.668 0 40 JHAB O=C(NCCc1ccccc1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1 2975426 NPDOXYHFOLUODI-UHFFFAOYSA-N 459.527 3.809 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)sc(C(=O)N(C)C)c1C 3345989 XIBIMXSAWSNLCY-UHFFFAOYSA-N 486.468 3.749 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2)c1C 3358092 VACRHXNXYSWOOC-UHFFFAOYSA-N 462.015 3.704 0 40 JHAB O=c1c(NS(=O)(=O)c2cccc(F)c2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 3841488 HPYVHCPWINHKLW-ZWKOTPCHSA-N 471.529 3.547 0 40 JHAB biogenic,in-vitro COc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 6135712 ACKKPSFGKUKSBK-UHFFFAOYSA-N 484.622 3.705 0 40 JHAB COCCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O 6904675 NSHSNGOPYAZACC-UHFFFAOYSA-N 462.369 3.926 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2cc1OC 8586304 SCEMVFGLXPSCIH-QFIPXVFZSA-N 452.559 3.612 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 8825892 ILBZCLTXPRSFRA-QGZVFWFLSA-N 479.591 3.528 0 40 JHAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccc(-c3nnc4n3CCCCC4)c1)C2=O 8862291 UATLKOUJMMIVPW-QUGAMOGWSA-N 478.597 3.747 0 40 JHAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8966229 HVGFOSHQEHYABC-MRXNPFEDSA-N 468.589 3.961 0 40 JHAB CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9118982 RKBIPRZSEOWVOA-UHFFFAOYSA-N 457.571 3.525 0 40 JHAB COc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1S(=O)(=O)N1CCCC1 9119806 CQIYHUFEBHGIOE-UHFFFAOYSA-N 495.605 3.717 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C1CCCCC1 9166547 SJYGYFLFWPRTQO-UHFFFAOYSA-N 477.656 3.997 0 40 JHAB CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)C1 9403593 YKMVZDZCTJWBJN-LVXARBLLSA-N 484.618 3.749 0 40 JHAB O=C(CSc1ncccc1C(=O)NCCc1cccc(F)c1)Nc1ccc2c(c1)OCO2 9447180 KIOCHUPYQGHAKI-UHFFFAOYSA-N 453.495 3.653 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 9459802 DAHHZSNOITVANY-IBGZPJMESA-N 471.623 3.663 0 40 JHAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9500600 MUIZGNWUGSVPLE-LJAQVGFWSA-N 496.567 3.511 0 40 JHAB O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(Br)cc1 9529566 VQVOQNWTQDMPKZ-UHFFFAOYSA-N 475.368 3.544 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 9569261 INRYAWVZOJYWBM-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NC(=O)C1CCCCC1 9630760 IBKGCGLRANOYIF-KRWDZBQOSA-N 489.421 3.611 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1C 9699789 SLRBLUUYHPEGQK-AWEZNQCLSA-N 492.459 3.786 0 40 JHAB Cc1ccn2c(=O)cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)nc2c1 9746967 LRSYRWAQYQAADJ-UHFFFAOYSA-N 497.602 3.520 0 40 JHAB O=C(CCc1c[nH]c2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9752789 AGJOVAYVDCKYKA-UHFFFAOYSA-N 461.953 3.649 0 40 JHAB CC[C@H](C)n1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nc2ccccc2c1=O 9798655 BSPWFBLKLITPAH-INIZCTEOSA-N 470.620 3.506 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9863219 JKGQVAGGXYDGTK-FUHWJXTLSA-N 472.958 3.569 0 40 JHAB COc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2nnnn21 9942173 ARCXLMLHIFDYFC-IBGZPJMESA-N 469.343 3.989 0 40 JHAB C[C@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 9972121 OURVWVSOGZDWRJ-XMFGIEJLSA-N 477.564 3.735 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2)c1 9974307 ODMFBOCDIZFKCC-VXKWHMMOSA-N 461.470 3.778 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9987986 UMQAIYVEIHPODG-KRWDZBQOSA-N 478.958 3.575 0 40 JHAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 10086329 QGTKNERSJFDDDN-UHFFFAOYSA-N 464.374 3.997 0 40 JHAB CC[C@]1(C)NC(=O)N(CC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1=O 10109390 QPTVQOFLUMUBPI-XDHUDOTRSA-N 452.942 3.790 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c(C)c1 10447321 ZKWWOTWJNJTCQI-UHFFFAOYSA-N 474.579 3.853 0 40 JHAB O=C(Nc1nc(-c2ccccn2)cs1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10519502 BWMKNDVILRYBAU-UHFFFAOYSA-N 474.472 3.517 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718106 HRJQQEWNAAZZLV-LBPRGKRZSA-N 462.424 3.825 0 40 JHAB COc1ccc(-n2nnc3c(SCC(=O)Nc4cc(Cl)ccc4OC)ncnc32)cc1 11758663 GSABHNLOPFPVEJ-UHFFFAOYSA-N 456.915 3.612 0 40 JHAB COc1ccc([C@H](NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2nccn2C)cc1 12547677 FXMHPVVGWVTYBE-NRFANRHFSA-N 473.499 3.965 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)Cc1ccccc1 12692873 LHJKXSOKMQMHPW-HSZRJFAPSA-N 457.640 3.543 0 40 JHAB Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c1C 12708632 FQISSPMWQUCTKF-UHFFFAOYSA-N 485.654 3.966 0 40 JHAB COc1ccc(NC(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 12711003 WXBIUYGOAAVVGC-UHFFFAOYSA-N 458.474 3.895 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)Nc1ccccc1C(F)(F)F 12784928 NRIWPMNIOHELAF-AWEZNQCLSA-N 450.461 3.951 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)N3CCC[C@@H]3C(=O)Nc3nc4ccccc4s3)cc2C1=O 12893904 XUTVWPVGJQSRKI-LJQANCHMSA-N 476.558 3.936 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 13028603 UZJXVQCQXCELGX-VWLOTQADSA-N 477.542 3.520 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(OC)c3)CC2)cc1 13069239 LMMZILVSFXCEPF-OALUTQOASA-N 459.612 3.542 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1C 13112408 XERMZBHSJDWMIC-UHFFFAOYSA-N 475.567 3.839 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CNC(=O)c1ccco1)c1cccnc1 13150797 IDMPPCDLVHTWSQ-RUZDIDTESA-N 474.561 3.936 0 40 JHAB Fc1ccc(N2CCN([C@H](c3ccccc3)c3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 13505180 FKPIZUYSUGPYDS-RUZDIDTESA-N 472.524 3.501 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686237 IWDYYRJJHRVJJZ-LJQANCHMSA-N 451.976 3.662 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 13880152 DPHAKFJQKXWGNO-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB Cc1ccc(F)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14106384 KVDBLKCBUMHEBA-CQSZACIVSA-N 455.349 3.936 0 40 JHAB COc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)cc(=O)oc2c1 14129039 JBGCMDHLAXZORG-UHFFFAOYSA-N 459.410 3.548 0 40 JHAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 14155378 SGTXIQFUJUZOSI-HSZRJFAPSA-N 466.559 3.969 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3nc(-c4ccccc4Cl)no3)CC2)cnn1-c1ccccc1 14159651 RGHZRODIHOQXBO-UHFFFAOYSA-N 483.359 3.912 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 14231279 KZGFIWHAGHXKKB-UHFFFAOYSA-N 494.598 3.582 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Oc1ccccc1 14700191 CYXDICZDVAFENP-UHFFFAOYSA-N 456.495 3.891 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c(OC)c1 16944810 AOHIPIXTLYRAJO-UHFFFAOYSA-N 494.616 3.708 0 40 JHAB CN=[S@@](=O)(OCCN(C)CCO[S@](=O)(=NC)c1ccc(C)cc1)c1ccc(C)cc1 18142254 KAYIOQLXZOCTSI-KYJUHHDHSA-N 453.630 3.712 0 40 JHAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)cc1OC 18210522 IPYQFPDADKZKRX-LPHOPBHVSA-N 461.444 3.886 0 40 JHAB COc1ccc(CCN2C(=O)[C@H](CC(=O)NCc3ccccc3)n3c2nc2ccccc23)cc1 19962237 SOUVNGGXOACPQA-DEOSSOPVSA-N 454.530 3.882 0 40 JHAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)cc1 20453801 VLFXTALXTHNNGT-AUUYWEPGSA-N 454.976 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2)cc1 20485689 JNDVDJMUXSIAKU-UHFFFAOYSA-N 479.558 3.656 0 40 JHAB O=C1N(Cc2ccco2)C(c2ccccc2)=N[C@]1(NC(=O)S(=O)(=O)c1ccccc1)C(F)(F)F 20624333 JKLIDPVNDPQQKI-OAQYLSRUSA-N 491.447 3.511 0 40 JHAB COc1ccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)cc1 21644000 QNEMVZRRVPFRBE-QHCPKHFHSA-N 484.581 3.946 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(O)nc3c(-c4ccc(Cl)cc4)nnn3c2c1 21867305 QPAHMYSIOMPZLV-UHFFFAOYSA-N 473.876 3.962 0 40 JHAB COc1ccc(CNC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1 21942691 NOVSCQGNVNSTSI-UHFFFAOYSA-N 487.940 3.561 0 40 JHAB Cc1cc(O)c([C@H](c2ccccn2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 22698295 BHKNPXYWSASGLU-SANMLTNESA-N 474.536 3.949 0 40 JHAB O=C(CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1)Nc1ccccc1Cl 22782071 RRPRQXIHUJFWTQ-VWLOTQADSA-N 483.037 3.863 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CN4CCN(C/C=C/c5ccccc5)CC4)C3=O)ccc2c1 22804639 KIXVWRRVZDNOEP-WOJFDAMGSA-N 484.600 3.904 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@H](c2ccccc2)c2nccn2C)nn1-c1cccc(C(F)(F)F)c1 23043374 GJJQZUGNTRZPQV-HXUWFJFHSA-N 467.451 3.813 0 40 JHAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1 23157311 IGHZGQSWFFHLER-HXUWFJFHSA-N 453.543 3.864 0 40 JHAB CCCN(CC1=C(C(=O)OCC)[C@@H](c2cccs2)NC(=O)N1)Cc1nnc(-c2cccs2)o1 23990171 RLDNBTPGAXPFHM-LJQANCHMSA-N 487.607 3.943 0 40 JHAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 26115295 LTEDMDDZAJFCTN-UHFFFAOYSA-N 468.984 3.885 0 40 JHAB CCOc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(OC)cc3OC)cs2)cc1 32796867 GOZRZEGVGZIMGB-UHFFFAOYSA-N 476.576 3.780 0 40 JHAB CC1CCN([C@H](CNC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c2cccs2)CC1 32889558 DEBFOLQXMIPQQA-JOCHJYFZSA-N 490.695 3.674 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1 35355189 CLOSYIOVWVMNEV-HHHXNRCGSA-N 470.573 3.901 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 41156347 KZAAKKBYGBXDHY-SFHVURJKSA-N 456.955 3.840 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44872757 QASJTHJHYAELIO-SANMLTNESA-N 483.678 3.573 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccccc2)cc1 44880639 UIERLUHNDWTUHZ-UHFFFAOYSA-N 490.585 3.534 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1CCO 67301598 NUIMLJHWFWUAHS-UHFFFAOYSA-N 494.748 3.947 0 40 JHAB O=C(Nc1ccsc1C(=O)Nc1ccc(I)cc1)c1cnccn1 67336017 JOWADZUVLKYUBG-UHFFFAOYSA-N 450.261 3.647 0 40 JHAB O=C(OCc1cn2cc(Cl)cc(Cl)c2n1)[C@@H]1CCCCN1S(=O)(=O)c1cccs1 69434878 DKDZXXGGZZMYEH-HNNXBMFYSA-N 474.391 3.989 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3c(C)cccc3-c3nc(=O)c(-c4ccccc4)nn3[C@@H]21 72312832 RWQRVMHUXHHWKV-VWLOTQADSA-N 452.470 3.819 0 40 JHAB COc1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2OC)c(OC)c1 95481976 OQOGGDTWZFUBEL-UHFFFAOYSA-N 496.541 3.525 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 107746036 OHJDXHFSKTXNDL-KRWDZBQOSA-N 467.595 3.766 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 223955328 DYNKJOMGLCNMOG-UHFFFAOYSA-N 475.636 3.684 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225460446 AYDWLAZKCYGCAE-FQEVSTJZSA-N 473.639 3.518 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(C)c4)no3)ccc21 225735783 SJZNACKMLZCXCG-UHFFFAOYSA-N 458.565 3.652 0 40 JHAB Fc1ccc(CCCNC(=S)Nc2nc(N3CCOCC3)cc(N3Cc4ccccc4C3)n2)cc1 225968195 RFDMEDJSKJHAEF-UHFFFAOYSA-N 492.624 3.892 0 40 JHAB COc1ccc(N(CC(=O)N(C)c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226057100 GOAFTCFZROFXHG-UHFFFAOYSA-N 484.574 3.879 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)CN4CC(=O)Nc5ccccc54)C[C@@H]3C[C@H]21 257324149 WNJYVAHNISQGAA-PNPBPJFESA-N 461.562 3.611 0 40 JHAB CN(C)CC(=O)Nc1cc(-c2c[nH]nc2[C@@H]2CCCCN2CCOCc2ccccc2)ccn1 257332603 XXZJUWLRBKUQNL-QHCPKHFHSA-N 462.598 3.716 0 40 JHAB Cc1cc(C)n(CCCC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)n1 257341632 ZLFSLPBDXDWZAJ-QHCPKHFHSA-N 489.624 3.656 0 40 JHAB CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCS/C2=C/c2csc(NCc3ccccc3)n2)C1 260658757 DZLAYBKTAXEOTK-ACRNLXFHSA-N 492.692 3.691 0 40 JHAB Cc1ccc(OC[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 260802947 SXJDRZAQSRAETI-ROUUACIJSA-N 450.988 3.633 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260995937 DHGTYVJAOBNPMO-UXHICEINSA-N 491.629 3.541 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4Cl)c3)C(=O)[C@H]21 408661403 MRDXUDZJVMKGCW-VYOKXSSZSA-N 464.905 3.837 0 40 JHAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)N1CCN(c2cccc(Cl)c2)CC1 409190745 VVXRTVYFAVOPAV-VAWYXSNFSA-N 485.993 3.774 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OC 409358905 MOZUUQYCHZLPSF-ODLFYWEKSA-N 472.950 3.978 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C1=O 409375125 FXXYZEGSWCWUJM-DORSJAEJSA-N 468.531 3.919 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCN([C@H](C)c2cccc(F)c2)CC1 591053278 HTYRHRWRALGICI-VGSWGCGISA-N 473.976 3.998 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1281211 MIIOCQOMBPPKAH-HSZRJFAPSA-N 456.498 3.693 0 40 JHAB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2Cl)N(Cc2ccc(OC)c(OC)c2)C1=S 1421167 XXSMCPRNPRFQPS-QGZVFWFLSA-N 461.971 3.704 0 40 JHAB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)N(Cc2ccc(OC)c(OC)c2)C1=S 1421168 XXSMCPRNPRFQPS-KRWDZBQOSA-N 461.971 3.704 0 40 JHAB O=C(Nc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)c1ccc([N+](=O)[O-])cc1 1506883 FIPOYUWJCKMAIU-UHFFFAOYSA-N 483.502 3.660 0 40 JHAB COC(=O)c1c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2 2222114 OLDMRBKSEQFKJV-UHFFFAOYSA-N 464.565 3.566 0 40 JHAB Cc1ccc(-c2nn(CC(=O)Nc3ccc4c(c3)nc3n4CCOC3)c(=O)c3ccccc23)cc1 2340835 LGMPSWOCFVVWQE-UHFFFAOYSA-N 465.513 3.891 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1 2653567 AWZDEEZEGIQBJT-UHFFFAOYSA-N 483.590 3.873 0 40 JHAB Cc1ccc(NC(=S)N2CCN(c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)CC2)cc1 2731635 CAAWHKILXGQPRW-UHFFFAOYSA-N 461.517 3.723 0 40 JHAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 4373644 IFXNYKRLMMOIJS-XMMPIXPASA-N 475.549 3.718 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21 6247532 RHFXXGOEJVQWNA-JOCHJYFZSA-N 482.533 3.977 0 40 JHAB O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCN(c2ccccc2)CC1 6530560 YYFQWWFFSDBVKP-UHFFFAOYSA-N 464.982 3.886 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 6550885 GPSZYGJYKNXIRT-RUZDIDTESA-N 488.592 3.858 0 40 JHAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1 8683829 PPGNUODAVMZNGW-UHFFFAOYSA-N 474.590 3.753 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2C1=O 8721825 ACJDYUSQTRKDBO-UHFFFAOYSA-N 450.274 3.666 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 8799691 JMRWEULHXBTZMV-UHFFFAOYSA-N 458.470 3.677 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)n1 8830493 OLLNJMJUJHBUCV-UHFFFAOYSA-N 455.974 3.705 0 40 JHAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)cc1 9129950 CLONXRYITXSLCM-UHFFFAOYSA-N 474.542 3.618 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)cc1 9217690 WJFHSFKUZROARC-UWJYYQICSA-N 470.620 3.573 0 40 JHAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1=O 9245018 AVSBHYZRLLZZDB-ZWKOTPCHSA-N 493.589 3.783 0 40 JHAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3cccc(OC)c3)c(=O)c3ccc(C)nc32)cc1 9268183 TWYMNISMDHGABY-UHFFFAOYSA-N 471.513 3.982 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9435945 UQEIUWWFOMHILX-UHFFFAOYSA-N 495.523 3.872 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)n1CCc1ccccc1 9442748 GLMKPXYOIZUSRK-MYUZEXMDSA-N 479.577 3.574 0 40 JHAB CCn1c(CN(C)Cc2ccccc2N2CCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9466846 XZIMZBWYMXIRSD-UHFFFAOYSA-N 455.628 3.539 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)C1 9467742 UYMUUXFSVKFNQJ-RBBKRZOGSA-N 472.994 3.532 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)C)cc1 9491338 LWAITGATCYGHAK-SFHVURJKSA-N 457.474 3.605 0 40 JHAB O=C(COc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9492146 ISEGOIZOHRJWCX-HMMYKYKNSA-N 462.571 3.877 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1OC 9509919 FXNSXFCBLNEBDP-UHFFFAOYSA-N 490.415 3.946 0 40 JHAB Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCC3)n1 9520916 XDPXSNPHRBILHE-UHFFFAOYSA-N 465.863 3.845 0 40 JHAB COc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cc(=O)oc2c1 9631050 FPTIWZILSQORQE-IAGOWNOFSA-N 485.558 3.825 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1 9642543 XDOPTWFUXQTVLF-UHFFFAOYSA-N 470.639 3.646 0 40 JHAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccco3)n1C1CCCCC1)C2=O 9683959 PKQLCTKNOSJIBW-UHFFFAOYSA-N 486.598 3.667 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)O[C@H](C)C2 9713718 VNAZTCNXKWOYQT-LJQANCHMSA-N 499.567 3.521 0 40 JHAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)Nc1ccc2c(c1)OCO2 9750765 IVAKWEIYGPPKBV-OAHLLOKOSA-N 479.514 3.781 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 9823111 DJPIXKSFZDLQGA-QFIPXVFZSA-N 479.606 3.772 0 40 JHAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9834881 XMUWWDCZBPPVEO-NPMXOYFQSA-N 496.530 3.617 0 40 JHAB CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)[C@]1(c2ccccc2Cl)CCCCC1=O 9949673 JOASMMZBNMDFRQ-QFIPXVFZSA-N 471.970 3.610 0 40 JHAB CCN(C(=O)CC(c1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9951088 AFMHIUBXYQTPMY-UHFFFAOYSA-N 468.557 3.742 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)Cc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 9951096 OOGCYBZJJSNNOC-UHFFFAOYSA-N 476.552 3.772 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1 10287872 GZBIVDRLOSEIAK-FUHWJXTLSA-N 496.555 3.914 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10337873 BTBIQPNYBHWONL-UHFFFAOYSA-N 456.495 3.831 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(C(=O)c2ccccc2)cc1 11919136 DKQJPUXOHSFLTA-GOSISDBHSA-N 455.514 3.754 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2c1CCCC2 12064224 IHTUWRNMNHUGMQ-HNNXBMFYSA-N 475.636 3.659 0 40 JHAB C[C@@H]1CCC[C@H](NC(=O)NC(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)[C@@H]1C 12215979 LBFPNQOKDADTNU-LMMKCTJWSA-N 474.631 3.652 0 40 JHAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccn1 12630891 HFWYQCGFJFKYJV-INIZCTEOSA-N 453.520 3.535 0 40 JHAB CCOc1ccc(-n2c(S[C@H](C)C(=O)N3CCN(CC)CC3)nnc2-c2ccccc2)cc1 12635154 IDUZJOAHQXASNL-LJQANCHMSA-N 465.623 3.978 0 40 JHAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12772330 WXUJBMUULOPAHZ-UHFFFAOYSA-N 495.935 3.739 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1F 12943658 NILFKZUGKMWLCM-GOSISDBHSA-N 489.503 3.784 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13031059 JBNPZERNOMXNBB-VWLOTQADSA-N 474.540 3.902 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)cc1 13038255 MMOAUYCVZQKCRI-XMMPIXPASA-N 485.993 3.873 0 40 JHAB CCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cc3c(cc2[nH]c1=O)OCO3 13086005 HCBVIQJTASTMPH-XMMPIXPASA-N 450.491 3.548 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cc3ccccc3)n2N)c(OC)c1 13149654 XSEGJJSBFJCFBE-UHFFFAOYSA-N 475.574 3.998 0 40 JHAB CCCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1 13151130 OHNLZNITNQJCEB-UHFFFAOYSA-N 460.600 3.989 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499592 KSELLQAUFBOEBV-QHCPKHFHSA-N 492.580 3.831 0 40 JHAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(CCc2ccccc2)C1=O)[C@H]1CCCCN31 13576989 PTZHMGLCQPIMRP-LXFBAYGMSA-N 468.557 3.766 0 40 JHAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnc(N)s2)cc1 14608010 QXMGISHEGARZIF-GOSISDBHSA-N 452.565 3.957 0 40 JHAB CCOC(=O)C1CCN(CC(=O)c2cc(C)n(CCc3ccc(OC)c(OC)c3)c2C)CC1 15025046 HBWRWPRQQXKENH-UHFFFAOYSA-N 456.583 3.823 0 40 JHAB COc1cc(C[C@H]2CC(c3c(Cl)c4c(c(OC)c3OC)OCO4)=NO2)c(OC)c2c1OCO2 15085706 PSFWRNSHRNUBFQ-NSHDSACASA-N 479.869 3.568 0 40 JHAB COc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(CC(C)C)sc4n3)cc2)c1 15771789 UGGVYTPKLLDKGB-UHFFFAOYSA-N 492.557 3.967 0 40 JHAB O=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 17711873 NPOJGCIXGWVVSO-QHCPKHFHSA-N 452.526 3.975 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 19868532 FRPTWUPRSXELTB-UHFFFAOYSA-N 475.586 3.536 0 40 JHAB CCN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930174 MPHQDGBGSHKJLK-UHFFFAOYSA-N 479.755 3.900 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20009196 AZKQYOLDIHLHFX-YADARESESA-N 482.602 3.779 0 40 JHAB CN(c1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1)S(C)(=O)=O 20461554 IKDSVDBOBBLXRR-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12 20466871 YCEOPXSQSZBSFW-YXQGMHLXSA-N 477.649 3.885 0 40 JHAB biogenic,in-vitro Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1C 20577379 PSSYJVCVTMHINA-RUZDIDTESA-N 464.518 3.604 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 20757172 XAHYQSZXMCHSLW-KKPNIWNPSA-N 476.964 3.585 0 40 JHAB biogenic COc1cc(CC(=O)OCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)cc(OC)c1OC 21173301 CWALNJOXAKZCDV-NRFANRHFSA-N 477.513 3.965 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)C2)s1 22749979 PROHZANSAPXHBM-PXNSSMCTSA-N 493.054 3.750 0 40 JHAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)N2CCCCCC2)CC1 22793282 FHVQQWSYHKSAED-IBGZPJMESA-N 479.650 3.733 0 40 JHAB CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854731 HZWWMMFBZHCPGQ-QFIPXVFZSA-N 463.607 3.975 0 40 JHAB Cc1cc(C)cc(-n2ncc3c(=O)n(Cc4cc5c(cc4Br)OCCO5)cnc32)c1 22880480 FIDHWWSFGCCMBW-UHFFFAOYSA-N 467.323 3.781 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22930432 QDYCAAYWBHYHTF-BEFAXECRSA-N 474.955 3.610 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)CSc4ccc5c(c4)CCC5)CC3)[nH]c(=O)c2c1C 23864999 ZJTKHFDVEZGVJU-UHFFFAOYSA-N 468.648 3.527 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc(OC)cc2OC)cc1 26504521 NENGDZQNZDTATM-MTJSOVHGSA-N 476.485 3.851 0 40 JHAB O=C(Nc1ccc(F)cc1)N1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1 30256002 GASGEZBUCMQNEX-UHFFFAOYSA-N 451.502 3.560 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@@H](c2ccccc2)c2ccccc2C)Oc2ccccc21 30870490 KFJNTLMGQUHKNV-ZEQRLZLVSA-N 450.560 3.818 0 40 JHAB COC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c(Br)s1 32588091 DRSVIQZSMUCZBJ-UHFFFAOYSA-N 470.750 3.769 0 40 JHAB CCOC(=O)CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(F)cc2Br)s1 32636180 UAEAKQAVEJJELU-MRVPVSSYSA-N 464.338 3.501 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1CSc1nc(C)cc(C)n1 32983150 CMAFPCMICGSOJK-UHFFFAOYSA-N 489.601 3.911 0 40 JHAB COc1cc2nc(CSCCNC(=O)Cn3ccc4c(Cl)cccc43)[nH]c(=O)c2cc1OC 36354025 BIUCXCIUGMQXND-UHFFFAOYSA-N 486.981 3.598 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3ccccn3)CC1)cn2Cc1ccccc1 36354517 MLZNLEOBEQQPPU-SANMLTNESA-N 484.556 3.726 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccc(CN3CCCCC3)cc1)O2 38831911 DNMBVYCFMIDKNU-RUZDIDTESA-N 499.677 3.813 0 40 JHAB O=C(Oc1ccccc1)N1CCC(CNS(=O)(=O)c2ccccc2Br)CC1 43957307 JJQNNIIFATUFMY-UHFFFAOYSA-N 453.358 3.638 0 40 JHAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2s1 57313138 PLMDRUJTOYZASK-UHFFFAOYSA-N 474.564 3.797 0 40 JHAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC)cc4OC)cc3n2)cc1 57313594 PDJLBDHABPIHGW-UHFFFAOYSA-N 477.546 3.963 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1cc(F)ccc1F 57472953 MMJVNKRIMUBMJM-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57594481 SROQJHBQZPKTFN-HSZRJFAPSA-N 478.597 3.611 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c(OC)c1 64985701 NVBVTTHSDMMIRN-QFIPXVFZSA-N 488.949 3.952 0 40 JHAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89448562 OJLFEYUTSPETMX-FQEVSTJZSA-N 498.048 3.941 0 40 JHAB COc1cc(OC)c([C@H]2CCN(C)C[C@@H]2OC(C)=O)c(O)c1C(=O)CC(=O)c1ccccc1Cl 100464532 UHNKFJPOIBHQEC-AOMKIAJQSA-N 489.952 3.869 0 40 JHAB O=C1/C(=C\N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 102599211 OKMGBHOGLSELNQ-YDRQLGOLSA-N 484.883 3.663 0 40 JHAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)cc1 110708492 DZACIIQLAURPHA-XIDKLXSXSA-N 464.609 3.956 0 40 JHAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)C(C)C)c1 197340292 QCVSBIGMUBSKLL-HXUWFJFHSA-N 481.578 3.680 0 40 JHAB COC[C@@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218244247 LPHSLGGSZVDCNY-SOLBZPMBSA-N 474.829 3.961 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222580875 JPTFSUJOJQVONW-OAQYLSRUSA-N 498.020 3.577 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(C)c(N2CCCC2=O)c1 222752046 MIIXHPARCQEVEF-UHFFFAOYSA-N 499.633 3.876 0 40 JHAB CSc1cccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1 223722495 PSWHDSXWYPLUFU-UHFFFAOYSA-N 450.626 3.667 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223783505 SOWWDESIPCBXAZ-VWPQPMDRSA-N 488.028 3.705 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 224047028 VDQONSXHQKBBON-SFHVURJKSA-N 460.581 3.705 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224324319 ADIAYQYEMJHLEB-QFIPXVFZSA-N 494.057 3.666 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(C)c(N4CCCCS4(=O)=O)c3)s2)cc1 224331292 OMEQYEYLZISVLM-UHFFFAOYSA-N 458.565 3.704 0 40 JHAB Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(C)c1Cl 224391115 DWPAGRIDOGHQSP-UHFFFAOYSA-N 481.014 3.705 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 225097206 KUHSRAFRGPWELA-UHFFFAOYSA-N 457.364 3.618 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccc(C)cc1C 225169566 PJRASXUOSTZRPS-UHFFFAOYSA-N 474.623 3.614 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(Cn2nc(C)cc2C)cc1 225289756 AIAWWSPPMXMTEF-UHFFFAOYSA-N 468.579 3.594 0 40 JHAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)C[C@@H]1Cc1cccc(F)c1 257232714 GMBLYAZXANSETP-DEOSSOPVSA-N 464.581 3.956 0 40 JHAB O=C(NCC[C@H]1CCCCN1C(=O)CCN1C(=O)COc2ccc(Cl)cc21)c1ccccc1 257278092 OATMFBPJSXXMKN-HXUWFJFHSA-N 469.969 3.657 0 40 JHAB CC1(C)NC(=O)N(CCCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)C1=O 257286293 PLBCPOOSKFLSPR-SFHVURJKSA-N 484.988 3.543 0 40 JHAB Cc1c(CCC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)cnn1C 257322158 WEURCTBNMTWWDZ-FBZFJNBBSA-N 481.593 3.816 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)C(C)(C)C)C2)CC1 257333589 YCEWUVKVECGBKV-XMMPIXPASA-N 450.023 3.538 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 260854526 ZKHUUTYMYMLVEL-MRXNPFEDSA-N 483.030 3.996 0 40 JHAB Cc1ccccc1CN(c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)S(C)(=O)=O 260907926 UHLWZXJLWRNZKG-QFIPXVFZSA-N 466.559 3.531 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 408547885 OGXRBPRLOKSIKJ-UHFFFAOYSA-N 474.963 3.611 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(NC(C)=O)c1)Cc1ccccc1 408613817 VXYJOZYHPGWESC-UHFFFAOYSA-N 481.574 3.792 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408639089 FDWAGFXATKHGQY-OEVZPSBGSA-N 472.541 3.737 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@H]2C1 408643281 RAIQXEGHWGYSJA-GNRVTEMESA-N 460.530 3.566 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(OC(=O)c2ccco2)cc1 408649868 LQIHQVYAMVMCHX-MRXNPFEDSA-N 467.861 3.931 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408651599 NOFUABDWBQSLBT-BGYRXZFFSA-N 452.894 3.540 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408653253 DTUAPZVVAZPWMD-KDURUIRLSA-N 472.419 3.957 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 408695160 RHMQUXWPUGPKFS-UHFFFAOYSA-N 469.529 3.600 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1OCC 408739080 SSRICYXZQGSYBJ-FBHQFGEZSA-N 482.989 3.850 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1 409061182 XUGNKZWDDWFHPD-KAYWLYCHSA-O 485.608 3.866 0 40 JHAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br 409249569 JVBOUINZLUSLBE-WOJGMQOQSA-N 473.323 3.792 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1C 409319053 ZNOBIDRTODLWJV-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB Cc1nc(O)cc(-c2ccc(NC(=O)NCc3ccc(C(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)cc2)n1 520468776 QEOXWFSMIJNFBH-IRXDYDNUSA-N 475.549 3.729 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCn1ccc2cc(Br)ccc21 524729809 JVGFBFXAHTWNEC-WGGBDISSSA-N 468.351 3.630 0 40 JHAB biogenic Cn1nc2c(c1NC(=O)CCCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]13)CSC2 604405939 XGQMWLWKMPUKOE-HSZRJFAPSA-N 473.558 3.701 0 40 JHAB biogenic COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 895734 SACMRNRBMIFPHJ-FQEVSTJZSA-N 485.581 3.740 0 40 JHAB COc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1 955319 VIAPSSJGZRZPEJ-UHFFFAOYSA-N 466.968 3.837 0 40 JHAB CCOC(=O)c1c(CNc2ccccc2C(N)=O)n(C)c2cc(Br)c(OC(C)=O)cc12 1435788 HQLWFXRQPANWLX-UHFFFAOYSA-N 488.338 3.754 0 40 JHAB COC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 2814567 AGFOUNCCDNEZOU-MFOYZWKCSA-N 491.905 3.835 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(O)c1)c1ccc2c(c1)OCCO2 3283318 SHRUBDJXFCPMJI-UHFFFAOYSA-N 450.476 3.651 0 40 JHAB COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2C1 3840392 LJFZGSGBDDDGCD-KSSFIOAISA-N 459.955 3.800 0 40 JHAB biogenic,in-vitro CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccccc5)CC4)nc32)cc1 4620416 VDWBQBIVPZLXIL-UHFFFAOYSA-N 470.577 3.880 0 40 JHAB CC(C)(C)c1cc([C@@H]2c3cc4c(cc3O[C@@](O)(CO)[C@@H]2C(=O)O)OCO4)cc(C(C)(C)C)c1O 5809653 MYNFMXSVVSVEMA-SWYRRKHMSA-N 472.534 3.622 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2CC)cc1 8400821 JKBMGBRVQNCVCQ-UHFFFAOYSA-N 483.594 3.538 0 40 JHAB COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccccc1Cl 8437080 QVMGRWGMCXRVJN-QWFCFKBJSA-N 472.847 3.738 0 40 JHAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1Cl 8692573 VXTDSXMHPLWVAC-SDNWHVSQSA-N 491.009 3.778 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1c[nH]c(C(=O)N2CCCC2)c1 8750484 XHBBRANQBILSBI-MRXNPFEDSA-N 471.608 3.725 0 40 JHAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)cc(I)c1O 8837925 IQHOMKCWHTWDFO-INIZCTEOSA-N 485.347 3.874 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCCc3ccccc3)cs2)c1 8850051 XPNIAAYXFXXCPF-UHFFFAOYSA-N 468.604 3.734 0 40 JHAB O=C(CNc1ccccc1N1CCCCC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8860846 VSHSOMNPFPWYFQ-UHFFFAOYSA-N 456.612 3.902 0 40 JHAB Cc1c(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c(=O)n(-c2ccccc2)n1C 8861419 ZZEOAIORGNRJBW-GOSISDBHSA-N 461.591 3.912 0 40 JHAB CN(C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9003958 CDHZCXOWSOKBKB-MRXNPFEDSA-N 495.692 3.578 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 9094865 AFCXNLNLSXWECT-OAQYLSRUSA-N 454.548 3.541 0 40 JHAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)n2)cc1 9253616 LDACBGWJSXTPRV-UHFFFAOYSA-N 464.952 3.971 0 40 JHAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccccc1F 9263337 GLHWLGGRCKOAPJ-OAHLLOKOSA-N 453.543 3.610 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)CC2 9305862 AKFAZNSHIGDICF-DEOSSOPVSA-N 491.563 3.838 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)C1=O 9317193 FOAYRRZTZGPCGE-DEOSSOPVSA-N 489.582 3.949 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 9327644 UFEVJQOAHJPBFM-UHFFFAOYSA-N 479.389 3.964 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 9337056 OHDMRILYUPGITB-OAHLLOKOSA-N 498.586 3.530 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1C 9493419 QTNWDGWWADMGGW-MRXNPFEDSA-N 479.533 3.673 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)c1ccc(-n2cncn2)cc1 9515642 SKQIAIHVGLIFEL-SFHVURJKSA-N 467.595 3.712 0 40 JHAB CCOc1cc([C@@H]2NC(=O)N(Cc3ccccc3)C(C)=C2C(=O)OCCOC)ccc1OC 9579667 UTRVMRIPYZVMFW-QHCPKHFHSA-N 454.523 3.824 0 40 JHAB CCOc1ccccc1-n1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc2c1=O 9583383 FCXJRUODTJNKOY-UHFFFAOYSA-N 466.563 3.645 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)c(Cl)c2)n1C 9699104 CTDSVBRBEHHXIV-SUMWQHHRSA-N 484.453 3.881 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1Br 9763501 KGKOJCHCWBIULJ-UHFFFAOYSA-N 489.391 3.988 0 40 JHAB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c2Cl)cc1 9811906 JMCTVZAGDVQJFL-UHFFFAOYSA-N 486.931 3.595 0 40 JHAB CN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)COc3ccccc32)c2c[nH]c3ccccc23)cc1 9847211 HVSMWIBXHBAJJP-JOCHJYFZSA-N 468.557 3.908 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1 9888470 VJVRTHHDRPRZFX-UHFFFAOYSA-N 450.988 3.553 0 40 JHAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 9952983 YFOINSYMMFGTRW-FOIQADDNSA-N 468.535 3.538 0 40 JHAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1 9955233 ANYLDPWDZZHAPV-UHFFFAOYSA-N 483.634 3.969 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2s1 9986798 ZUORCZYEOXPHGZ-UHFFFAOYSA-N 460.577 3.962 0 40 JHAB CCOC(=O)N1CCc2c(sc(NC(=O)CSc3ccc(OC)cc3)c2C(=O)OC)C1 10022863 KYNWMWIHPIKWKV-UHFFFAOYSA-N 464.565 3.789 0 40 JHAB Cc1cc(C)c(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1C 11052841 YOVFYTFLAKOYGM-UHFFFAOYSA-N 475.471 3.711 0 40 JHAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCC2 11116757 RGJQEEBUFOKIPI-UHFFFAOYSA-N 494.610 3.982 0 40 JHAB Cc1oc(-c2ccccc2)nc1COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 11198508 MGELUQCEPKIIIH-UHFFFAOYSA-N 498.557 3.565 0 40 JHAB CC[C@@H](N1C(=O)N[C@](NC(=O)c2cccnc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 12418743 LYHBNLSALYJHJX-WDOWCVFASA-N 464.488 3.617 0 40 JHAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12521793 PVMUSOACDGICPC-UHFFFAOYSA-N 455.864 3.954 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N(C)C)cc1 12526395 GWCMQHSUMBHFOV-DEOSSOPVSA-N 485.581 3.976 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(COC(C)=O)cc2)c1 12532510 VYIFKDKQLVGPFR-UHFFFAOYSA-N 454.504 3.811 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nccn2-c2cccc(OC)c2)ccc1C 12603584 YJMGUYNLKOTHPT-UHFFFAOYSA-N 488.635 3.951 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)ccc21 12616514 AQRBNCGSCWDTQZ-MRXNPFEDSA-N 469.497 3.981 0 40 JHAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)C(=O)NC2CCCC2)c2ccccc2F)cc1 12640987 ZFKDOOSYEMQVLH-JOCHJYFZSA-N 469.557 3.882 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1 12729036 IDLTWZPRACLKKS-UHFFFAOYSA-N 499.555 3.503 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1OCC 12738880 ROUSAFCHILUABK-UHFFFAOYSA-N 474.001 3.602 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1C(=O)c1cccc(Br)c1 12799460 NPXZKZOLMSQTRW-HXUWFJFHSA-N 453.340 3.565 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(I)c1 12929998 LUKVWKAGJBOGOF-UHFFFAOYSA-N 465.316 3.990 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N(CCOC)Cc2nc3ccccc3c(=O)[nH]2)cc1OC 13002121 SOHGCWOLIMILID-UHFFFAOYSA-N 459.930 3.663 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)o1 13097311 CZXIVHNQQYCHRB-UHFFFAOYSA-N 490.585 3.729 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2cccc3ccccc23)c(=O)[nH]c1=O 13164483 OMDLLZCCHCPWJP-UHFFFAOYSA-N 456.546 3.848 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1 13501889 IXCOAFJBKBNZTR-QHCPKHFHSA-N 486.638 3.835 0 40 JHAB COc1ccccc1N1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 13504776 PWAAIVVETXUKJR-RUZDIDTESA-N 476.531 3.920 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 13669510 GJETYNOPKIFYLP-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 13673772 NZICLLKJTWZHIO-UHFFFAOYSA-N 464.849 3.550 0 40 JHAB COc1cc(OC)cc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)c1 13684065 PJBVOKPDGIXMGY-UHFFFAOYSA-N 494.544 3.711 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686641 CJCHHTWJXFLBDX-DEOSSOPVSA-N 494.617 3.812 0 40 JHAB NC(=O)c1ccc(NC(=O)CCN(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)cc1 14183642 BLTDFRXZJDWHKA-UHFFFAOYSA-N 471.966 3.659 0 40 JHAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1ccc(Br)cc1 15238289 OLPYIPBENJMSQJ-SQJMNOBHSA-N 495.373 3.879 0 40 JHAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc2ccccc12 16266631 FIDDVCPVLSKWPR-UHFFFAOYSA-N 471.589 3.926 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)COc2ccc(Br)cc2Cl)s1 16750690 SDCIWWGJTJKTKD-UHFFFAOYSA-N 452.779 3.517 0 40 JHAB O=C(Nc1nc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)c1ccco1 17155206 SNQOZKDEILYTML-UHFFFAOYSA-N 464.469 3.899 0 40 JHAB O=C(Nc1ccc(Br)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 19862421 HCXRWUIZAFUXEL-HNNXBMFYSA-N 455.349 3.769 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 20014613 YOCQFQIVCDJCQT-ZDUSSCGKSA-N 459.793 3.991 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cccc(Br)c2)CC1 20018715 GLGVAXGGXJABFK-CQSZACIVSA-N 499.402 3.875 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2)cc1OC 20239300 GHETZMDYUFWQSD-UHFFFAOYSA-N 480.586 3.792 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1OC 20492535 NPKVWSKEIZBRSI-IBGZPJMESA-N 474.623 3.556 0 40 JHAB CN(C)C(=O)COc1ccccc1C(=O)NCCSc1ncc(C(F)(F)F)cc1Cl 21709395 KSMUGMRSSOPFOS-UHFFFAOYSA-N 461.893 3.743 0 40 JHAB O=C(CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O)NCc1ccc(F)cc1 21942688 OBOYOWTXRBYAJR-UHFFFAOYSA-N 475.904 3.691 0 40 JHAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N3CCc4sccc4C3)n2N)c1 22317371 AMJZDHKFWOIZOO-UHFFFAOYSA-N 457.625 3.741 0 40 JHAB Cc1ccccc1CN1CCN([C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 22919038 DOCHMKWJPIMDLO-LJQANCHMSA-N 476.543 3.617 0 40 JHAB COc1cc(OC)cc([C@@H](NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2nccn2C)c1 24023076 RTFSXOLISHVCPJ-GCLMJIJYSA-N 494.636 3.756 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NC(C)C 30677443 YCZHBMGKIHWGPQ-UHFFFAOYSA-N 472.904 3.907 0 40 JHAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2 32691599 TYCDYWMLXANFQK-UHFFFAOYSA-N 465.556 3.644 0 40 JHAB CC(=O)N[C@@H](CC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1 32879221 JJRGMXDREISHLT-HNNXBMFYSA-N 460.909 3.731 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 34858772 DSSHNEDSPQWAGA-UHFFFAOYSA-N 465.575 3.732 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@@H](c2ccco2)N(C)C)c1 36442654 ZOXYXDPPZKSVCW-BEFAXECRSA-N 498.443 3.638 0 40 JHAB CN(C)S(=O)(=O)N1CCN(C(=O)c2sc(-c3ccccc3)cc2OCc2ccccc2)CC1 40141889 VMACAQUQSRRLST-UHFFFAOYSA-N 485.631 3.558 0 40 JHAB O=C(COn1nnc2ccccc21)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 40159326 WLWKNMPGNDDUKF-UHFFFAOYSA-N 455.396 3.770 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)Nc1nccs1 43732446 DHHCXSCCKCOVKY-NADSTKFWSA-N 458.609 3.661 0 40 JHAB COc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)c(Cl)c2)c1 51316576 RAEVIHSRSSEHAH-UHFFFAOYSA-N 471.926 3.510 0 40 JHAB CCc1cc(=O)n(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)c(-c2cccc(Cl)c2)n1 57527841 SHINTTBVOUGMIC-UHFFFAOYSA-N 453.882 3.696 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)C1 67217510 QZBILQIWRQARFA-OAHLLOKOSA-N 491.660 3.656 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)c1 100399006 ROLIEAZDNUADHE-JOXLOHHGSA-N 482.536 3.511 0 40 JHAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 103096983 YVGHNDQSHRFXSY-RTBURBONSA-N 454.548 3.618 0 40 JHAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1F 108268538 WHIUFYCGOUOYJC-ZHACJKMWSA-N 459.934 3.668 0 40 JHAB CNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 108823447 XIQZMFNLOKUSDP-YHUYYLMFSA-N 461.563 3.541 0 40 JHAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(C)c12 208176040 ZEKQNWCVMXJQIO-ZWKOTPCHSA-N 458.514 3.815 0 40 JHAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)s1 222944872 XMBPAWQLNYHGRV-QGZVFWFLSA-N 476.605 3.554 0 40 JHAB CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)CCCC2 223063209 UXIFOPICAYNTRI-QHCPKHFHSA-N 456.608 3.776 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223115606 AMCANIASWYMZOQ-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1nnc(-c2ccccc2)s1 223332417 YXWDNKQBFJQHTF-UHFFFAOYSA-N 472.592 3.887 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccccc1 223508958 LKDSVPDSUGMJQV-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(OC)c(OC)c1 223799883 KTMFENNHIHWKCQ-INIZCTEOSA-N 476.580 3.546 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 224050248 DGOVTMMUTSRXDF-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC 224756986 BJHSKZZFTUTUSF-UHFFFAOYSA-N 472.538 3.739 0 40 JHAB COc1cc(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc(OC)c1OC 225044781 ZOJRXMABAOVHKN-UHFFFAOYSA-N 468.597 3.507 0 40 JHAB Cc1ccccc1N(CCCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O 225426081 JZLKPQMLBGOQPP-UHFFFAOYSA-N 459.612 3.653 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 225456651 BJGVPIRXAKFSFW-SBUREZEXSA-N 452.532 3.529 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)NCc1nc(-c2cccc(Br)c2)no1 225637596 ACJLHQYHKFJFPD-UHFFFAOYSA-N 458.721 3.640 0 40 JHAB COc1ccccc1CN(C)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)cc2F)[C@@H]1O 257264268 LTROFAQCDBFYFI-QQUTXWOLSA-N 478.536 3.879 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260792242 NUBDNTKJCDTSDN-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260834462 MCVVYDBCQDPCII-MRXNPFEDSA-N 466.987 3.843 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260937182 IGTWHAWDZNLHQI-PMACEKPBSA-N 491.629 3.541 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1 408652709 GXGVTRCFYHXEPY-KRWDZBQOSA-N 472.925 3.750 0 40 JHAB C[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408670943 XTAFOOLRKHZBKR-QIVAEQKXSA-N 498.510 3.588 0 40 JHAB COc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(C)(=O)=O 409028686 QEJNPOAEWTXCDN-UHFFFAOYSA-N 477.435 3.818 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409069223 MAHCNVWIUKSDMY-SVBPBHIXSA-O 485.608 3.866 0 40 JHAB CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 409218683 XITLAWSKGJYVGF-CXUHLZMHSA-N 492.301 3.527 0 40 JHAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 409230098 BKTOUSYXDLLYHZ-WOJGMQOQSA-N 473.323 3.792 0 40 JHAB CC(C)N(CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1)C(C)C 585272093 LDUWRXOYAINLRK-HHHXNRCGSA-N 474.617 3.966 0 40 JHAB COc1ccc(OC)c2c1c(=O)c(C(=O)N1CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]31)cn2C 604404086 CBLHXFWDGSDBDT-DDLLOKISSA-N 477.605 3.591 0 40 JHAB biogenic O=S(=O)(N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1)c1cc(Cl)ccc1OC[C@@H]1CCOC1 1670907412 OOMLXIUZZFCARC-GIWSNZPPSA-N 473.925 3.842 0 40 JHAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc21 1848441849 ZRRDYCYGBMRYKR-UHFFFAOYSA-N 492.668 3.966 0 40 JHAB O=C(CSc1nc(CCc2n[nH]c(SCC(=O)c3ccccc3)n2)n[nH]1)c1ccccc1 2581611 LBISXJRLXVLAGV-UHFFFAOYSA-N 464.576 3.658 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3339915 BNOFICUNJOHYRS-LJQANCHMSA-N 487.356 3.893 0 40 JHAB O=C(c1ccccc1OCc1cccc(Br)c1)N1CCN(c2ncccn2)CC1 3340713 DPWCWMQCDALFGL-UHFFFAOYSA-N 453.340 3.781 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 3416762 VHKQDOAFBHMYCG-UHFFFAOYSA-N 476.316 3.749 0 40 JHAB CC1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1 6148945 NJFKIQZNHOCDOZ-QFIPXVFZSA-N 450.543 3.570 0 40 JHAB CCOC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1 6546096 HFZSWRHQZIOJPL-FUPPJEDESA-N 454.592 3.823 0 40 JHAB Cc1cccc(-n2c(SCC(=O)c3cccc(N4CCCC4=O)c3)nnc2N2CCOCC2)c1 8709277 UAZNMCOJVWWCKJ-UHFFFAOYSA-N 477.590 3.514 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F)c1ccccc1F 8810730 BPAZNKBSWHAVCZ-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB C[C@@H](OC(=O)/C=C/c1cc(Br)ccc1F)C(=O)Nc1ccc2c(c1)OCCO2 8881482 IVXGUPKESXVUCY-IBPQLXRUSA-N 450.260 3.943 0 40 JHAB COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 8918755 WPMHBUBVZBJNHA-UHFFFAOYSA-N 474.510 3.686 0 40 JHAB O=c1cc(CSc2nnc(NCc3ccco3)s2)nc2ccc(Br)cn12 8940894 MBRSYQRUQPUJLC-UHFFFAOYSA-N 450.343 3.806 0 40 JHAB CC(C)n1ncc2cc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc5c(c4)OCO5)c3)cnc21 9116184 TUSRGGQJPCRPRL-UHFFFAOYSA-N 479.518 3.794 0 40 JHAB CNC(=O)NC(=O)[C@@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1ccccc1 9126164 CCFRWBNOKILOST-KSSFIOAISA-N 473.002 3.832 0 40 JHAB COc1ccc(C(=O)COC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(OC)c1 9128035 SGTFIIZMUSDSFR-CYBMUJFWSA-N 476.576 3.666 0 40 JHAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9157921 WGILNMDYGHODJH-UHFFFAOYSA-N 453.564 3.631 0 40 JHAB O=C(CCSc1nnc(NC(=O)Cn2c(=O)sc3ccccc32)s1)Nc1ccccc1 9226833 ZTELEMJXKUTKHB-UHFFFAOYSA-N 471.589 3.674 0 40 JHAB Cc1ccc(S(=O)(=O)NCCC(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCCC4)cc1 9424570 NCWVBCKOIPIQLP-UHFFFAOYSA-N 455.532 3.563 0 40 JHAB CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCOC)CCCC3)n1 9431773 CVTFPECHGJMPTK-UHFFFAOYSA-N 455.005 3.811 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1 9491559 FGSOUNJNTOIFSD-UHFFFAOYSA-N 479.587 3.823 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCCCC3)c(Cl)c2)cc1 9526107 XIBFJHLAJDYMHD-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB COc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 9613503 GEJUAEDATLKOBW-OAQYLSRUSA-N 485.537 3.841 0 40 JHAB O=C(/C=C/c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9781919 JIELKOIQRYBTNS-ACCUITESSA-N 454.523 3.773 0 40 JHAB CC(C)CCNC(=O)CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12 9831522 DPKIMZDTSHREOF-UHFFFAOYSA-N 451.958 3.841 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(Br)ccc21 9938732 MKWVCGUSZGNVQQ-UHFFFAOYSA-N 480.318 3.562 0 40 JHAB COc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(C)cc4)CC3)nc12 10218634 CBLZFUMYXPUWSO-UHFFFAOYSA-N 473.620 3.516 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2C)cc1 10358809 NDNHWJQBKBULQM-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2ccccc2c1=O 10786045 BEZZGDDZTUMFKL-UHFFFAOYSA-N 469.563 3.731 0 40 JHAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC[C@@H](c2nnc3ccccn23)C1 10919808 CDQQLKCCXHMRMM-LJQANCHMSA-N 467.529 3.665 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc43)c12 11696134 DGHUMDMNOBXPKG-FQEVSTJZSA-N 472.570 3.969 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCc2csc(NC(=O)c3ccccc3)n2)CC1 11796793 YWVYTHPSPRNCLZ-UHFFFAOYSA-N 450.564 3.685 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccncc3)ccc2OC)cc1Br 12536268 PTRXCMIJKXHBSJ-UHFFFAOYSA-N 492.351 3.914 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)ccc1C 12586552 IOROIECUOOAJDH-UHFFFAOYSA-N 457.640 3.919 0 40 JHAB CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 12821983 KJINOSZWARPPJE-IBGZPJMESA-N 478.636 3.702 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCc2ccc(OC(F)F)c(OC)c2)ccc1C 12874782 KNCLFGJAVQDDQU-UHFFFAOYSA-N 470.538 3.608 0 40 JHAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc2c(c1)OCCO2 13001124 LCXXFJSADDAOEC-OAHLLOKOSA-N 456.495 3.889 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1ccc(Cl)cc1 13127947 FFIOPABTSPFKQR-UHFFFAOYSA-N 475.987 3.958 0 40 JHAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 13286311 UMAYQQWBCOMGCL-YVMRAFMRSA-N 455.558 3.977 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)s1 13502576 JECDQEYIQZDIOH-UHFFFAOYSA-N 457.610 3.986 0 40 JHAB Fc1ccccc1N1CCN([C@@H](c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 13505177 FEEQWNZNWQJONU-VWLOTQADSA-N 472.524 3.501 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507449 HEWHBFLBTAQQML-XMMPIXPASA-N 478.524 3.767 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)Nc1nccs1 13607111 DHHCXSCCKCOVKY-NXOXCILZSA-N 458.609 3.661 0 40 JHAB Cc1cc(NC(=O)c2cccs2)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011733 ODXNRWVFQZODSS-UHFFFAOYSA-N 451.899 3.982 0 40 JHAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)N(C)C(=O)CO4)c(C)s2)cc(OC)c1OC 19796439 UNUBVPMISKDIOP-UHFFFAOYSA-N 469.519 3.752 0 40 JHAB O=C1C[C@H](c2nc3ccccc3n2CCN2CCOCC2)CN1c1ccc(Br)cc1 19939658 VOORCADSKYLFHX-KRWDZBQOSA-N 469.383 3.652 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20021217 QMUZFVKWNMHOJU-OAHLLOKOSA-N 469.401 3.736 0 40 JHAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCOCC2)cc1 20082945 CHCAJKOXBYXIGJ-JOCHJYFZSA-N 472.383 3.858 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 20107906 CWPNZSIGTJXFNA-UHFFFAOYSA-N 472.998 3.939 0 40 JHAB O=C(OCc1nc2ccccc2o1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 21240611 DZNJLLKULGLDRO-UHFFFAOYSA-N 495.532 3.835 0 40 JHAB O=C(Nc1ccccc1O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 22024242 DCFWECBAKYSTGD-UHFFFAOYSA-N 453.451 3.838 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1C 22268447 IGDIBDIVEZDOBM-JOCHJYFZSA-N 468.575 3.931 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(OC)c2)cc1 22271591 OIDNQWRFFYWAIB-JOCHJYFZSA-N 484.574 3.631 0 40 JHAB O=C(CN1CCN(CC(=O)NC(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1Cl 22792225 PHIBCCMADNHASY-UHFFFAOYSA-N 477.008 3.802 0 40 JHAB C[C@H]1CCc2c(sc3nc([C@@H](C)N4CCN(Cc5ccc6c(c5)OCO6)CC4)[nH]c(=O)c23)C1 22810617 OJEMUJSMDRTTLC-JKSUJKDBSA-N 466.607 3.717 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)c(Br)c1 24681259 RDOPWBFXWCRPEG-SFHVURJKSA-N 473.820 3.763 0 40 JHAB Cc1cc(C)cc(-n2ccnc2SCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c1 24840299 IMAUWZRYFIRZNN-HSZRJFAPSA-N 468.598 3.910 0 40 JHAB COc1ccc(CCNC(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1OC 26519409 UBXFJVXMFDKHJL-QGZVFWFLSA-N 454.596 3.944 0 40 JHAB CC(C)OC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I 26533246 IUAVAFNTYFWWDR-CXUHLZMHSA-N 479.270 3.742 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)c1C 27925308 PLYSXGSFESUHBZ-QGZVFWFLSA-N 483.594 3.507 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)ccc21 28340570 JSBDRBQPZJPCOY-UHFFFAOYSA-N 478.574 3.551 0 40 JHAB O=C(CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 28835894 VUWFTJZMPCQEFG-QGZVFWFLSA-N 460.456 3.562 0 40 JHAB NC(=O)Nc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c1 29153268 YFZSQDYXHGDVIE-UHFFFAOYSA-N 489.351 3.993 0 40 JHAB COc1ccc(C(=O)/C=c2\s/c(=C\c3ccc(C)cc3C)c(=O)n2Cc2nnsc2Cl)cc1 32778206 UNWANQDVVVAKKO-IINORCHSSA-N 498.029 3.581 0 40 JHAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1nc(-c2cccnc2)no1 32876114 YQWHURIERGIDFM-CQSZACIVSA-N 453.503 3.541 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4CCCN4c4ccccc43)CC2)c(C)c1 32915536 AYGNPOKBDVFYRR-NRFANRHFSA-N 453.608 3.720 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=S)NC[C@@H]1CCCO1)CC2 35314861 PNQHOWTYWQRNTM-UQBPGWFLSA-N 493.629 3.855 0 40 JHAB COc1c2c(cc3c1[C@@H](c1nnnn1[C@H](C)C14CC5CC(CC(C5)C1)C4)N(C)CC3)OCO2 35877424 JEPDGFUKFTVEOZ-ZQUIPDKESA-N 451.571 3.765 0 40 JHAB biogenic Cn1c(-c2ccccc2)c(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c2ccccc21 49590311 HGSCKEMFDOMHDZ-VQTJNVASSA-N 452.576 3.654 0 40 JHAB O=C(CCC1CCCCC1)NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21 56965551 UKJCEXBLGDFPCN-UHFFFAOYSA-N 475.641 3.625 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccccc1 59246173 UHIVIMBDHOANIL-VUHHOQONSA-N 456.523 3.529 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1 59372387 CGKOFXAEMVQAEV-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB Cc1ccc2c(c1)N(C(=O)CSc1nc(O)c3c(n1)CCN(Cc1ccc(F)cc1)C3)CCO2 67291578 JPCLLPNFDCITPK-UHFFFAOYSA-N 480.565 3.706 0 40 JHAB CCOC(=O)CN1C(=O)C2(CCCC2)N(C(=O)OC(C)(C)C)C[C@H]1c1cc(F)cc(F)c1 95079993 ZOFJVJZCVFSUNT-SFHVURJKSA-N 452.498 3.961 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 100398682 DGSYRDIHAYXHAQ-PNDBAJDVSA-N 482.536 3.511 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2ccc(OC)cc2n1CCSC 101119437 VTCKXFWDWPTOGJ-MRCUWXFGSA-N 450.607 3.609 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2CC)cc1 108932267 YVIKXIDRZASCNC-QGZVFWFLSA-N 497.621 3.856 0 40 JHAB COC(=O)c1cn(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c2ccccc12 222597047 GOJIXGWWYWHVQS-HSZRJFAPSA-N 476.510 3.725 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl 222621459 QBBUKQZSSWYKLU-LBPRGKRZSA-N 457.727 3.784 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222759096 MYSJAKCGAQEDNZ-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CC[C@H](NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223038398 XATBULJNWDOLGR-NRFANRHFSA-N 460.596 3.616 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223102512 AGHBPFRTDPRVGR-VQTJNVASSA-N 491.629 3.541 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1C(C)C 223346616 QUNTVIWUGYHJSP-HXOBKFHXSA-N 460.596 3.840 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223632389 ZRYSHJZSFSPZKQ-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223709554 TXAGYETXAOBKDF-YADHBBJMSA-N 465.531 3.664 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)s2)cc1 225812342 DRZXRGLDTQGLIQ-UHFFFAOYSA-N 452.561 3.926 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccccc2)cc1C 226046229 RIHSDSIYILKPAZ-UHFFFAOYSA-N 466.559 3.620 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226049448 RWNBLVVHVBXMSZ-UHFFFAOYSA-N 496.585 3.943 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](C(=O)OC)(c2ccccc2)N[C@H]3c2cccs2)cc1 245229923 IMQQOYNXKSDBMA-MSZDEVHKSA-N 476.554 3.665 0 40 JHAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500419 LHHPGJDXZWUQNR-UYAOXDASSA-N 482.585 3.933 0 40 JHAB NC(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1 257233806 GQUOJJDEEOAPEF-HXUWFJFHSA-N 457.379 3.719 0 40 JHAB COCCNc1nc([C@H]2CCCN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)C2)cc2ccccc12 257253661 JZTVWLSZQNIBJD-IBGZPJMESA-N 489.576 3.556 0 40 JHAB Cc1cc(C)cc(C2(C(=O)N3CC[C@@](O)(CN(C)Cc4ccc(F)cc4)C3)CCOCC2)c1 257284819 PELNLLDHKCJMAK-AREMUKBSSA-N 454.586 3.586 0 40 JHAB Cc1nc(CC(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)cs1 257293689 QQSMUKFEIRKRSR-UHFFFAOYSA-N 492.041 3.584 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 260744027 NLCNEKLGGVLRBO-XMMPIXPASA-N 487.666 3.655 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260777160 YRTPEMORYQOUAW-HXUWFJFHSA-N 491.629 3.622 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1 408581410 TUHJZACUSRNCFJ-NRFANRHFSA-N 487.556 3.690 0 40 JHAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1ccnc1 408623375 QITHZRWAKRTVPR-UHFFFAOYSA-N 481.405 3.587 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408640345 ATMYTCJNYWFAQW-GOSISDBHSA-N 477.469 3.677 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)cc1 408640852 KAHRUAMFBPPKCG-SRWPTAKMSA-N 458.514 3.655 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c(C)c2)CC1=O 408654572 GBHHIESITZAGLH-ZASNGOMBSA-N 488.540 3.664 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1C 408674027 YEZHIWGKTSJZOZ-KLCOADPKSA-N 472.541 3.797 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1OC 408674919 DYXUAOAOWQCWHL-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3C)c(=O)n2[C@H]1c1ccccc1OC(C)C 408833743 SMUWDBCBGOGAOL-NLZIUFDSSA-N 476.598 3.894 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408975004 HGMFGAPLBDDPCU-PZHBDVNGSA-N 482.989 3.850 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC(C)C)c(OC)c3)c2=O)=N1 409037462 NQRHBINBOSLODR-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(OC)cc2)cc1 409057137 IUXNOHFELOGZBF-MNSXOOQPSA-O 472.565 3.843 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(O)c3)C2=O)ccc1Cl 409150358 BGDRROCTKXCVOL-RQZCQDPDSA-N 460.895 3.897 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OC(C)=O 409359650 NHKRUJOWLYOBAF-JAIQZWGSSA-N 454.504 3.912 0 40 JHAB COC(=O)c1ccc(Cn2cc(/C=C3/SC(=O)N([C@@H](C)C(=O)OC)C3=O)c3ccccc32)o1 409393845 SQWIERVCPXJDAO-UZPSYVQNSA-N 468.487 3.667 0 40 JHAB Cc1nc(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)nn1-c1n[nH]c(C(F)(F)F)n1 1542200509 PNUHOBANMCZIOE-UHFFFAOYSA-N 454.844 3.609 0 40 JHAB CCOC(=O)c1oc2cc(OCc3ccc(C(=O)OC)o3)ccc2c(=O)c1-c1ccc(C(=O)OC)o1 630405 RYJXEZYFJKUGNI-UHFFFAOYSA-N 496.424 3.975 0 40 JHAB biogenic COc1ccccc1NC(=O)c1nn(C)c(C(=O)Nc2ccccc2OC)c1Br 857667 CLMQJYNCAFENRK-UHFFFAOYSA-N 459.300 3.704 0 40 JHAB COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C)cc2C)cc1 1320895 ILVCRECASWETPV-UHFFFAOYSA-N 490.541 3.972 0 40 JHAB CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1cccc(OC)c1 1388331 FJTIQOLNUZQPJD-UHFFFAOYSA-N 452.989 3.731 0 40 JHAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1 2095140 WERIFCRCXFHFJF-IGKIAQTJSA-N 497.526 3.979 0 40 JHAB biogenic COc1cc(OC)cc(C(=O)N2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)c1 2268990 VQVGGRXAWJWVNR-XMMPIXPASA-N 456.498 3.740 0 40 JHAB O=C(/C=C/c1ccc(F)cc1)Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1 2335247 BGMLBQUGBLDISJ-NTCAYCPXSA-N 453.433 3.859 0 40 JHAB COc1cc(-c2nnc3s/c(=C\c4ccc(Cl)c(Cl)c4)c(=O)n23)cc(OC)c1OC 2394256 IIGFXYBKBZNOHE-APSNUPSMSA-N 464.330 3.698 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1cccc2nsnc12 2412067 BFXWEYIYEIQYAA-UHFFFAOYSA-N 478.515 3.908 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccccc1)c1ccccc1 3416330 OBWMTRISGMIKBV-QGZVFWFLSA-N 458.547 3.884 0 40 JHAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 4301392 YTMIKUOTNPXFGS-FIXSFTCYSA-N 460.486 3.764 0 40 JHAB Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 4388335 HUAUEZQIBAMCFR-UHFFFAOYSA-N 456.476 3.630 0 40 JHAB COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](O[C@@H]2CCCCO2)[C@@H]1OC 5063185 VTHDACIJKLUNPX-CISVWUEISA-N 498.620 3.832 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NCc1ccco1 6192971 NOPOYFFVFIUFQG-UHFFFAOYSA-N 486.638 3.747 0 40 JHAB CCOCCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6195287 OLZBUNZVIIGBEF-UHFFFAOYSA-N 495.645 3.954 0 40 JHAB O=C(N/C(=C\c1cccc(Br)c1)C(=O)N1CCOCC1)c1cccc(Br)c1 8400116 CJARQTXQOQELQF-PDGQHHTCSA-N 494.183 3.841 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc(OC)c1 8603979 AMRLAXFJCULSEQ-UHFFFAOYSA-N 491.525 3.675 0 40 JHAB O=C(CNC(=O)c1cccc(OCc2cn3ccccc3n2)c1)Nc1ccc(F)c(F)c1F 8746583 KEPGRBRAZFJHMG-UHFFFAOYSA-N 454.408 3.699 0 40 JHAB CSCC[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)NCCc1c[nH]c2ccccc12 8765486 PCZOMPQRMAQGTK-FQEVSTJZSA-N 465.579 3.766 0 40 JHAB biogenic COc1cc(CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(OC)cc1Br 8981868 KLOREIYBFFEFDE-JOCHJYFZSA-N 459.340 3.922 0 40 JHAB CCCCn1c(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 9200297 NMSCBUQDSZHBAW-NRFANRHFSA-N 484.622 3.982 0 40 JHAB CCCN(CCC)C(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)c(Br)c1 9238845 FTLWZVVYWATQMX-IRXDYDNUSA-N 468.421 3.765 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 9260998 DOPDOXGVVPXXDS-BXUJETTOSA-N 455.488 3.952 0 40 JHAB C[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1)c1ccccc1 9450179 NIJIGXVFFZNATC-KRWDZBQOSA-N 463.559 3.871 0 40 JHAB CC(=O)[C@H]1[C@H](c2ccccc2Cl)C2(C(=O)OC(C)(C)OC2=O)[C@@H]2c3ccccc3C=NN21 9455107 SQUBMZWIKVHZDK-UFYCRDLUSA-N 452.894 3.608 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c(OC)c1 9489325 WQSDIWINVPSOIA-QHCPKHFHSA-N 468.531 3.607 0 40 JHAB Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1 9519012 DZKRQAVQEZZRPY-WEVVVXLNSA-N 492.377 3.914 0 40 JHAB O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 9704667 OQGDPQLPPGLHDT-QFIPXVFZSA-N 489.528 3.655 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cs1 9788427 RQPWTUCOXXTKNQ-UHFFFAOYSA-N 480.514 3.986 0 40 JHAB Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1Cl 9809700 MACNUZJIYMXSHM-UHFFFAOYSA-N 462.000 3.906 0 40 JHAB O=C(Cc1csc(-c2ccsc2)n1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9910277 GHZTXPUHNAWVTH-UHFFFAOYSA-N 474.567 3.941 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 9972123 OURVWVSOGZDWRJ-WCDKWRCFSA-N 477.564 3.735 0 40 JHAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(F)cc1 10433712 VEUWPWPYUUQLOP-MRXNPFEDSA-N 481.958 3.905 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10433953 FREZGCPCSSFOCZ-UHFFFAOYSA-N 459.612 3.919 0 40 JHAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 12567548 HTOLVTROHCZJRU-UHFFFAOYSA-N 476.621 3.670 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCCc2ccccc2F)c1 12568802 JTJLYGWKLYKSSU-UHFFFAOYSA-N 461.603 3.819 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)c1 12799160 FBSXREQPEVFCJJ-XMMPIXPASA-N 450.564 3.909 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3C[C@@H]4CC[C@H](C3)C43SCCS3)CC2)cc1 12851711 JVMTXNUYWFRMPA-YQQQUEKLSA-N 496.720 3.531 0 40 JHAB CCOCCCN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12880310 IBVZKUWCWKSZBD-HRFSGMKKSA-N 461.562 3.635 0 40 JHAB biogenic CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1cccc(OC)c1 12888182 PRSHHZQEAOIMQF-ZCDUZLAESA-N 495.645 3.891 0 40 JHAB biogenic CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCc1ccccc1 12888285 OZIFLWWWHOHAHU-YYYOEXEQSA-N 479.646 3.925 0 40 JHAB biogenic COc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)n2)cc1OC 12918015 LHWVHXQVVRIPBZ-CQSZACIVSA-N 453.520 3.970 0 40 JHAB Cc1cc(C)c(CN2CCOCC2)c(OS(=O)(=O)c2ccc(I)cc2)c1 12953899 FTFSWWOFSTUWQT-UHFFFAOYSA-N 487.359 3.508 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)N2C[C@H](C)O[C@H](C)C2)cc(OC)c1OC 13016961 ONWGTYNAYWSLSE-STCWAVISSA-N 454.523 3.614 0 40 JHAB CCc1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc([C@H](C)CC)cc3)CC2)cc1 13038021 HPLDVJNAAWJYAO-NHCUHLMSSA-N 471.667 3.946 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1c(C)cccc1C 13128895 XOCFYDAPEFHTOF-UHFFFAOYSA-N 469.596 3.922 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1 13146510 LXYPVNTZHXLRFL-UHFFFAOYSA-N 482.002 3.528 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1cccc(C)c1 13164904 SHKSQJCTGFBBFI-UHFFFAOYSA-N 465.579 3.758 0 40 JHAB CCN1c2nc3c(C)cccn3c(=O)c2C[C@]2(C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)[C@@H]1C 13577031 IETAMUPQLJNVTM-MQNRADLISA-N 493.951 3.533 0 40 JHAB COc1ccc(Nc2nc(N)nc(CSc3nnc4sc5ccccc5n34)n2)c(OC)c1 13638538 HTYWLDPRNHQBHZ-UHFFFAOYSA-N 466.552 3.764 0 40 JHAB COc1ccc(CCSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1 13691462 QBCIEWAPCPXBOV-RTBURBONSA-N 454.976 3.805 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)c1 13768518 CSJAVUDXEOWLEA-KIHHCIJBSA-N 470.481 3.695 0 40 JHAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccc(NC(=O)C(C)C)c4)s3)CC2=O)cc1 13944515 GPSNKUUWTPSPCM-MRXNPFEDSA-N 479.562 3.914 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1 14117099 GQKRZPFXOOHUBB-OAHLLOKOSA-N 471.583 3.736 0 40 JHAB Cc1ccc(Cl)c(NC(=O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)c1Cl 14201856 WKZSLUZMXHXHKV-UHFFFAOYSA-N 456.395 3.683 0 40 JHAB CCOC(=O)[C@H]1CCCN(Cn2nc(-c3ccncc3)n(-c3ccc(OC)cc3)c2=S)C1 16835198 MCKHRWYIKFNJJN-SFHVURJKSA-N 453.568 3.706 0 40 JHAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)c(OC)c1 16840904 UMPDXOYEEKIEHK-UHFFFAOYSA-N 450.520 3.677 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1OC 20021898 XPEDHWYHSQKMCU-LJQANCHMSA-N 498.601 3.747 0 40 JHAB O=c1[nH]c2cc(C(F)(F)F)ccc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O 20218565 XECUUIWTXAJLME-UHFFFAOYSA-N 452.742 3.888 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1CCCN1CCOCC1 20219621 QKZPYXKFGNXOEG-OAQYLSRUSA-N 483.362 3.823 0 40 JHAB Cc1ccccc1[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)c1ccccc1 20486607 PISPTKBVVHRAHT-XMMPIXPASA-N 455.555 3.653 0 40 JHAB COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3nccs3)cc12 20731990 GTGNMBQVIYZMRL-INIZCTEOSA-N 450.520 3.621 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1 21942594 ABQQELVWRANTHC-UHFFFAOYSA-N 482.949 3.694 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1 22929472 YLOYSQHCTQDZPR-AREMUKBSSA-N 454.578 3.637 0 40 JHAB O=C(CN1CCN(CC(=O)N2CCc3ccccc32)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 23470046 JACKABGVODXELI-UHFFFAOYSA-N 480.918 3.504 0 40 JHAB COc1cc(-c2nnc(SCCCN3C(=O)c4ccccc4C3=O)o2)cc(OC)c1OC 24699913 PWIZOKCAWXHPRR-UHFFFAOYSA-N 455.492 3.541 0 40 JHAB CCOc1ccc(N[C@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)cc1S(=O)(=O)N1CCCC1 24841367 VKWKRWNRENLFEK-OAHLLOKOSA-N 482.002 3.971 0 40 JHAB COc1cc(CNC[C@@H](c2ccco2)N2CCCCC2)cc(Br)c1OCC(=O)N(C)C 25355074 JSKDWZHIMOYJPN-IBGZPJMESA-N 494.430 3.835 0 40 JHAB CCn1c(CSc2nnc(-c3sc(C)nc3C)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 25459243 DFHUIVODAPYKPV-UHFFFAOYSA-N 478.625 3.722 0 40 JHAB Cc1cccc(C(=O)NCCC(=O)OCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)c1 32564430 RHMGGROOFVUMRC-HSZRJFAPSA-N 458.514 3.825 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c1 32640276 OKISEBLJIHTBDX-RBUKOAKNSA-N 464.012 3.670 0 40 JHAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC[C@@H]3c3nnc4ccccn34)cc2)c1C 32809062 HJTCUEFUHXVMOY-JOCHJYFZSA-N 472.549 3.615 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCCN(c2ccc(Cl)nn2)C1 32913023 LDSIGYBFJSTHMX-QGZVFWFLSA-N 478.018 3.550 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 33222995 YGXUJAABDSJOOY-UHFFFAOYSA-N 469.651 3.531 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1Cl 33614880 SOUFBKVEJDOGHD-FRKPEAEDSA-N 493.881 3.646 0 40 JHAB CCOC(=O)c1ccoc1COC(=O)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 40024558 NSZDXYHLNGFGGT-UHFFFAOYSA-N 475.544 3.622 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1cc(-c2ccc(Cl)cc2)no1 40034688 ZHHPVFLPLABQPX-UHFFFAOYSA-N 463.895 3.673 0 40 JHAB CCOc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3sccc32)n1 48985849 NXVFHADJOPTQJX-UHFFFAOYSA-N 490.541 3.779 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)c(OC)c1 57312844 OVZILTGRPOGFHG-UHFFFAOYSA-N 468.564 3.614 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 57328256 LFCHHLFKFMEOTJ-UHFFFAOYSA-N 471.623 3.729 0 40 JHAB CC(=O)N1C[C@@H](C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)Oc2ccccc21 57358696 MMLWYNXAWDCWRX-MHZLTWQESA-N 470.573 3.761 0 40 JHAB COc1cccc(NC(=O)c2ccccc2NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)c1 58171535 OWQBYQFZSFWKEZ-NTCAYCPXSA-N 465.531 3.971 0 40 JHAB CN(Cc1ccccc1)C(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 62606646 ZDBMXDXRCNPQAN-UHFFFAOYSA-N 499.677 3.550 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cccc(Br)c2)c(=O)c1CCO 67301674 HHHZTVZLLWEPID-UHFFFAOYSA-N 476.758 3.808 0 40 JHAB Cc1ccc([C@@H](C)NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317661 BIKHPUKIQZPMDQ-QGZVFWFLSA-N 476.499 3.845 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccc(F)cc1Cl 89768493 OCCSRUKMYIWGHA-UHFFFAOYSA-N 456.320 3.736 0 40 JHAB O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 89823024 NGQFHSDNUBHWCW-HUEPBDJLSA-N 487.512 3.969 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)c1 100664205 YTYVWKQNBOUIQA-JIKAWYDJSA-N 455.510 3.901 0 40 JHAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 102745976 SQDFRXAXAVGUDF-CMOCDZPBSA-N 455.518 3.889 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)cc2)C1 103337127 DREYYZCBHJOIFL-CVDCTZTESA-N 495.601 3.680 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3cccc(Cl)c3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218632544 ZQMRKJPOIJTHCF-XQBPLPMBSA-N 450.988 3.810 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223174675 NEJWUOOUKWLCCI-HSZRJFAPSA-N 464.537 3.772 0 40 JHAB O=C(CSCc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224355813 JYQICOONZNSGPS-UHFFFAOYSA-N 483.055 3.943 0 40 JHAB CC1CCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 224395861 WBIYADNKDNURNQ-UHFFFAOYSA-N 499.677 3.902 0 40 JHAB CC(C)c1ccccc1N(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224678531 WZTYRWVLDZVNMI-UHFFFAOYSA-N 457.640 3.878 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224815130 GLRGSUZORJRCAC-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2)cc1 225495487 XUOYGJZADPOTDV-UHFFFAOYSA-N 499.633 3.797 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1OC 225663616 NCZRJJAETFYTNK-RPWUZVMVSA-N 479.606 3.539 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965109 DOZCKRYCYNCZEG-BGYRXZFFSA-N 468.671 3.715 0 40 JHAB CN(CC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1)C(=O)c1ccco1 257229505 FYIZUWJBSBYWPQ-GOSISDBHSA-N 481.984 3.934 0 40 JHAB O=C(N1CCOC[C@H](Cc2ccc3nccn3c2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257243527 IHKFXBYTUYCPBY-HXUWFJFHSA-N 453.970 3.754 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)Nc4ccccc4C(=O)O)CC[C@@H]3O[C@H]21 257294435 QUDCECNFJCFVOE-UERYSRDZSA-N 480.561 3.971 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1OC 260793336 IMBOCDLTRYWDNF-GOSISDBHSA-N 484.574 3.785 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 260893746 MKHPXNNKDXADCG-OALUTQOASA-N 494.057 3.746 0 40 JHAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 408603129 QGEBPXUWDCYXIB-CJLVFECKSA-N 481.574 3.987 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(Cl)cc2)cc1 408630446 USVHIZWWYQHNDV-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)c1 408663150 YFFSRZTUZAJAFI-LEWJYISDSA-N 466.921 3.930 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)s1 408690539 VUKSQCBNJWSAFB-UHFFFAOYSA-N 469.361 3.517 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(F)c3)cc2)cc1 408694554 KFYWASLBOVEVCR-UHFFFAOYSA-N 480.539 3.835 0 40 JHAB COc1cccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(Cl)c(Cl)c2)c1 408887758 TULCXLMBDORAQX-UHFFFAOYSA-N 452.319 3.984 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCCC2)cc1OC 409020012 LMZVBXGWJOMEDB-UHFFFAOYSA-N 474.623 3.776 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)cc1 409034986 IRIKMHCQSPSNNP-JDCXBEBJSA-N 462.571 3.586 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)[nH]c3c2)cc1 614041938 KWYRJLNXPJVNAZ-UHFFFAOYSA-N 480.528 3.659 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCc3ccccc3)cc2c1 880098 COHVZCAZPPBSTO-JOCHJYFZSA-N 451.592 3.635 0 40 JHAB Cc1nc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)CCCC3 1332513 UZKMXFJXIWPKIR-UHFFFAOYSA-N 450.564 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(F)cc2)cc1OC 2093507 XPVKCJOZLBXCGG-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2138561 NHYDKYOYHCNBLD-YUNKPMOVSA-N 498.919 3.775 0 40 JHAB biogenic CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)ccc12 2712337 MALPQJJIOKHYMR-AWEZNQCLSA-N 462.424 3.989 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C)C3)cc1 3006871 JEYBYLDONAGBKM-UHFFFAOYSA-N 493.651 3.586 0 40 JHAB Cc1c(F)cccc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1 3250253 BLEWIXHPJQMQIO-UHFFFAOYSA-N 468.506 3.681 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1 3266575 QXEVWTJTNCSGTP-HXUWFJFHSA-N 455.511 3.886 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 8586242 DYHDEBZAEABVAM-QHCPKHFHSA-N 478.597 3.693 0 40 JHAB CCCCn1c(CCC(=O)N2CCC(C)CC2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 8707889 BWGMGPJHRYMXRV-UHFFFAOYSA-N 460.644 3.812 0 40 JHAB CCOC(=O)CSc1nnc(CN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1 8764009 HNEHBYJDQCHUNQ-UHFFFAOYSA-N 472.526 3.872 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccccc1C(=O)NC1CCCC1 8824645 UOHXIEYLVXENTL-UHFFFAOYSA-N 466.519 3.869 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2)CC1 8831648 IRHGUBVKZJPKIA-VGOFMYFVSA-N 466.607 3.670 0 40 JHAB Cc1cc(C)n2nc(SCC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)nc2n1 9222898 VSBIKDRJRWVKBE-UHFFFAOYSA-N 467.576 3.899 0 40 JHAB COC(=O)C1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 9243915 QRWQPRQTNPBFKS-NDEPHWFRSA-N 478.508 3.645 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 9470954 MQFFWTZTXILRGW-ZCYQVOJMSA-N 451.567 3.860 0 40 JHAB C[C@H](OC(=O)CNC(=O)C1CCCCC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9583750 YDGPAFLQSJFPFC-LBPRGKRZSA-N 451.495 3.655 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2=O)cc1 9670132 YKGXDLPRZGRCPE-QGZVFWFLSA-N 467.522 3.927 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccccc1N1CCOCC1 9717077 TTYFRKLICLZUOX-HXUWFJFHSA-N 497.596 3.831 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3ccccc3Br)[nH]2)c1)N1CCOCC1 9724498 VFVFGFQGUMNWCV-UHFFFAOYSA-N 495.424 3.547 0 40 JHAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cn4)cc3C2=O)c1 9814143 HTVWMDZBDMBTLR-UHFFFAOYSA-N 463.877 3.948 0 40 JHAB Cc1nc2ccccc2nc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9835102 NQAJPDCYLIXHTC-UHFFFAOYSA-N 462.531 3.781 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 9884128 RVNVNHHFHMGIEL-KRWDZBQOSA-N 480.492 3.886 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccc(C)cc1 10277706 AOZSJRKTIGJBRU-UHFFFAOYSA-N 494.057 3.845 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1C 10301762 GYIUKQMMXZZCJM-UHFFFAOYSA-N 482.602 3.910 0 40 JHAB CCOC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1 10698508 BKUVDXCCPOWXBV-UHFFFAOYSA-N 477.399 3.650 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)n2C[C@@H]2CCCO2)CC1 11747078 GNSAKFZIDYNSGL-ICSRJNTNSA-N 455.628 3.763 0 40 JHAB COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)sc2c1 12371732 FRTMOLJOECIJKF-HNNXBMFYSA-N 457.577 3.945 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccccc2OC)cc1 12371927 LYKPCNKSJKBFEO-SFHVURJKSA-N 454.548 3.777 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(OC)cc1NC(=O)c1ccccc1 12552417 RTGCHLBHEOGGAZ-UHFFFAOYSA-N 484.530 3.918 0 40 JHAB COc1cc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c(OC)cc1Cl 12606077 CXKSIJWJWGMNSJ-QFIPXVFZSA-N 473.957 3.576 0 40 JHAB O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)Nc1ccccc1Sc1ccc(Cl)cc1 12691689 ZFCJXSRTIFOISZ-HXUWFJFHSA-N 475.929 3.901 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 12735909 AEAARQBCDFSHRP-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12757658 HJQUSWXMHHVZFX-MFOYZWKCSA-N 496.347 3.715 0 40 JHAB COc1cccc(NC(=O)[C@@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 12779340 ADDZRDYIJIEPPW-QRWLVFNGSA-N 473.576 3.528 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 12833736 FBONVMPFPPCGNJ-LBPRGKRZSA-N 467.576 3.981 0 40 JHAB COc1ccc([C@H](CNC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)N2CCCC2)cc1 12872310 BHIAPXVDXMYEAZ-QHCPKHFHSA-N 466.582 3.598 0 40 JHAB COC(=O)[C@@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)cc1)C(C)C 12891241 RFHRSVZIKIESPZ-XZOQPEGZSA-N 456.539 3.567 0 40 JHAB biogenic CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1cc(C)n(C2CC2)c1C 12905892 ASWTUMXUBCWCTB-JXMROGBWSA-N 450.539 3.755 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 13112311 ALWDNBMHWHCZMD-UHFFFAOYSA-N 456.877 3.813 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)C[C@@H](C)O1 13116056 MAHJMJGRLHBKEO-KDURUIRLSA-N 457.596 3.727 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(F)cc1 13502481 ADVJLBYMFXLKSE-DEOSSOPVSA-N 463.513 3.850 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3OC)CC2)cc1 13504964 KMEZANXCTVRAOI-AREMUKBSSA-N 488.567 3.789 0 40 JHAB COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506815 GRZGEWYKEMWZLN-AREMUKBSSA-N 489.572 3.847 0 40 JHAB CSc1nc(NCCN(C)C)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 13513983 DWXYQGMCBCHSEA-UHFFFAOYSA-N 488.683 3.623 0 40 JHAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(CCc2ccccc2)C1=O)[C@@H]1CCCCN31 13576992 PTZHMGLCQPIMRP-FIPFOOKPSA-N 468.557 3.766 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 13581856 YXIBZYFFVDQDJD-UHFFFAOYSA-N 454.548 3.867 0 40 JHAB Cc1ccc(Br)cc1S(=O)(=O)NC1CCN(C(=O)Nc2ccccc2)CC1 14207841 AKCRKTOZIJDRPD-UHFFFAOYSA-N 452.374 3.732 0 40 JHAB CSc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)cc1 15007993 YCAXOMRYNOIXEL-IBGZPJMESA-N 451.592 3.506 0 40 JHAB COCCCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nnc1-c1ccccc1Cl 16251223 VQCPVYMILUPFQM-UHFFFAOYSA-N 495.996 3.822 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)ccc21 16549457 DRYAKLPHWXOJBK-DYESRHJHSA-N 463.534 3.654 0 40 JHAB CCOC(=O)Cc1csc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)n1 18526574 UMOIAUHITCETCT-HXUWFJFHSA-N 450.582 3.626 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19312798 WGITVUQHTBLRPY-UHFFFAOYSA-N 475.492 3.716 0 40 JHAB COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O 19822633 FAKFJGDRNBXVIX-UHFFFAOYSA-N 480.634 3.766 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 22231185 LAWNFDYPZCFZLJ-UHFFFAOYSA-N 470.547 3.688 0 40 JHAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1occc1COc1ccccc1 22242246 NEWROKMTSLEXSI-UHFFFAOYSA-N 463.534 3.796 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 24609390 QNZCUOJMLHFZOJ-UHFFFAOYSA-N 476.042 3.539 0 40 JHAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)Cc1csc(-c2ccc(F)cc2)n1 25187781 FXUBXXGKNFLFKY-UHFFFAOYSA-N 455.511 3.754 0 40 JHAB CC(C)c1noc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 27767304 IEWIPGBDEFMAHZ-GFCCVEGCSA-N 466.913 3.933 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 30851440 FPRKBMVEJIGLTN-HNNXBMFYSA-N 485.002 3.789 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)sc(C(=O)Nc2ccccc2)c1C 32719468 VSXUJPZLKHMKIA-UHFFFAOYSA-N 497.573 3.743 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325904 TYNRAUCOMMBEER-LJQANCHMSA-N 467.547 3.550 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 34783168 DWQZVNMOZYKLSJ-DEOSSOPVSA-N 467.566 3.820 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)cc1 40062795 WDOZWBGLTMHAGG-JTHBVZDNSA-N 460.596 3.885 0 40 JHAB COCc1nn2c(C)c(C(=O)Nc3cc(C)ccc3OC)nnc2c1-c1ccc(OC)c(OC)c1 40372663 WOPFNHZZZTZGLB-UHFFFAOYSA-N 477.521 3.833 0 40 JHAB C[C@H]1CCCCN1C(=O)Cc1ccccc1-c1nn2c(CC(=O)N3CCCC[C@H]3C)nnc2s1 41127045 BHSDHCPZDAQKEN-ZWKOTPCHSA-N 480.638 3.740 0 40 JHAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@H](c2ccc(F)cc2)CN1C 51353926 CZSNLUMFYPBMKZ-MQMJORGGSA-N 474.488 3.939 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1OC 64986001 TWQBMUWRFXUOIB-DEOSSOPVSA-N 482.558 3.916 0 40 JHAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)NCCc3ccc(Cl)cc3)C2=O)cc1 71768962 IZHGVFMBPXLYLZ-UHFFFAOYSA-N 453.970 3.999 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 100398693 UOVSSRSFXGIFHG-OSOIDXKESA-N 458.514 3.655 0 40 JHAB O=C1CCN1[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@H]2Cc3ccccc3C[C@H]2C1 101386541 BHUDWTOLODQWKJ-UXWDXCIHSA-N 459.590 3.648 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102729591 VBUCAXWMOKTTLE-MQSCRBSSSA-N 492.459 3.592 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccccc1 111465118 HVUPLICLERAIEH-RTWFUWSXSA-N 470.550 3.837 0 40 JHAB CCc1ccc(CC)c(CNC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 223109683 LVTXGWWFRGDJQP-HNNXBMFYSA-N 453.004 3.944 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccncc1 223171973 MNCVPHJIPHXEGL-IZZNHLLZSA-N 490.677 3.638 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223810165 BMCSVMRDNTWDOL-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223813182 YNSOOTJPGMUMDF-QFIPXVFZSA-N 499.677 3.872 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224026346 VBQMFZDIWPXIIX-RUZDIDTESA-N 480.586 3.763 0 40 JHAB COc1cc(CNC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)ccc1OC(C)C 224140244 NLGVBUQHZOJTAE-UHFFFAOYSA-N 462.612 3.962 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 224150785 JGKNMQQIXHTNEU-UHFFFAOYSA-N 459.351 3.950 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224641699 XKTITXVISFAIMX-HSZRJFAPSA-N 487.666 3.649 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 224734796 IVZLSJFHOSDRRT-HNNXBMFYSA-N 451.336 3.909 0 40 JHAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)c(OC)c1 224799034 PBRBMPGYGQSNJR-DHIUTWEWSA-N 475.578 3.597 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225025132 SMGYJEBTOSWNTJ-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1 225079940 VZSWQDOIYOQVKF-QGZVFWFLSA-N 477.542 3.632 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 225277777 LHTMFBDHPBRCJF-UHFFFAOYSA-N 475.636 3.730 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2nnc(SCC)s2)S(=O)(=O)c2ccccc2)cc1 225723217 MGKCIQQLWHWUOE-UHFFFAOYSA-N 478.621 3.883 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1 225860084 OEKSFNGUWWZGNE-SANMLTNESA-N 493.563 3.714 0 40 JHAB O=C(COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 256027994 NGRKJESAEBJDRU-RPBOFIJWSA-N 484.508 3.813 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)c(C(=O)OCC)c1C 408598818 BIRVPPMGGILOHG-UHFFFAOYSA-N 474.564 3.721 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC 408703926 WDDQTLOAGUYAIX-KRWDZBQOSA-N 473.595 3.650 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O 409071673 PLYXKPVKHAHYQA-ONUAPLEPSA-N 465.119 3.515 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 409387539 AMPIPRWVWDSOJZ-QGZVFWFLSA-N 470.547 3.588 0 40 JHAB O=C1NCCOCCCCC2(CCN(C(=O)Cc3noc4ccccc34)CC2)COc2ccccc21 643571676 OXDCWDXUYSWEBI-UHFFFAOYSA-N 491.588 3.988 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc(C(=O)OC(C)(C)C)ccn3)cc2)c1C 1645701028 OEKWHVMUNXVMEU-UHFFFAOYSA-N 450.495 3.960 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3n2)cc1OC 672522 ABEXCKAJEFKHDF-UHFFFAOYSA-N 488.470 3.746 0 40 JHAB O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918211 MIQMWFHHMZCQEO-UHFFFAOYSA-N 485.422 3.733 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 1321043 WRRSJHGYEVPGOH-HNNXBMFYSA-N 468.579 3.819 0 40 JHAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cccc(Cl)c5)CC4)nc32)cc1 1324637 WMXGNYLSNWVGEI-UHFFFAOYSA-N 462.941 3.545 0 40 JHAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3cccnc3)nc2N1 1467371 BCKSXBQLALIAKR-FQEVSTJZSA-N 454.450 3.571 0 40 JHAB CCOC(=O)CN(c1sc(C)c(CC)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1 1717090 ILWDMIHFJDAEJF-UHFFFAOYSA-N 453.582 3.862 0 40 JHAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C(=O)OC)CCC2)C(F)(F)F 2050169 FCZCUFIEEAUKIE-HXUWFJFHSA-N 470.469 3.687 0 40 JHAB O=C(N[C@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1cccc(Cl)c1 2192230 BRPNHRJWYYPXDB-INIZCTEOSA-N 481.736 3.983 0 40 JHAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2345355 QOZYDMKHNIYGMZ-UZLBHIALSA-N 453.878 3.957 0 40 JHAB COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1OC 2424667 SURIKKMAJFAWRM-UHFFFAOYSA-N 476.558 3.863 0 40 JHAB c1cc2c(cc1CN1COc3cc4c(cc3C1)OCN(Cc1ccc3c(c1)OCO3)C4)OCO2 2503955 VKRBWDAVLBVKBL-UHFFFAOYSA-N 460.486 3.848 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(C)n1Cc1cccs1 2664796 FMXQDXLAHLDSGP-UHFFFAOYSA-N 461.543 3.911 0 40 JHAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3cc4c(cc3c2=O)OCO4)cc1 2690673 IIODRKHETIFEQU-UHFFFAOYSA-N 498.491 3.891 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)no1 3427945 YAPXECZSDUWOOY-UHFFFAOYSA-N 477.395 3.815 0 40 JHAB Cc1cc2occ(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C(C)C 3557086 LFNZHCFGHRUMOZ-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccccn3)c2=O)=N1 6172350 FFQSHHDGKQKJMG-DLBLZJNESA-N 485.540 3.513 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1 6282642 PLECVBRPOAPOHS-QHCPKHFHSA-N 462.529 3.676 0 40 JHAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8761861 NDDIYRHADOATRR-UHFFFAOYSA-N 454.932 3.947 0 40 JHAB Cc1nc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)ccc2n1-c1ccccc1 8778347 QRARRTUTNOHLCC-UHFFFAOYSA-N 452.511 3.732 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1 9095606 GLCVHBJEFQPJNN-KRWDZBQOSA-N 459.502 3.948 0 40 JHAB COc1ccc(NC(=O)[C@H](Sc2nnnn2C[C@@H]2CCCO2)c2ccccc2)cc1Cl 9216695 TZOOWQVWLOZPFT-QFBILLFUSA-N 459.959 3.986 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1 9262903 XDCGUBJEIBOSPO-UHFFFAOYSA-N 461.547 3.889 0 40 JHAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccccc2Br)n1C 9263248 SYLLKYLQYGYLQM-ZDUSSCGKSA-N 474.384 3.799 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)n2CC(C)C)cc1 9284908 UMQFBJKDRNNOAL-UHFFFAOYSA-N 497.577 3.821 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 9328713 WYUJLTLUFMHFJE-UHFFFAOYSA-N 486.985 3.571 0 40 JHAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)cc1OC 9382225 HMFKTDISXHICCJ-IBGZPJMESA-N 469.519 3.660 0 40 JHAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc(-c4cccnc4)n3N)n2)cc1 9389894 HOZCLWBWHKDZHK-ZDUSSCGKSA-N 451.581 3.859 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1C 9407606 ULYLPVSVZUYLKA-QRFRQXIXSA-N 450.354 3.621 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 9490984 VDKFAPAIOQCYIW-UHFFFAOYSA-N 462.549 3.614 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(CCc2ccccc2)Cc2cccs2)C1=O 9584975 WBVNNAGIJPVRIB-AREMUKBSSA-N 491.569 3.515 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1 9590855 ALESREZYUGPHOY-QGZVFWFLSA-N 479.510 3.755 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1 9741547 OVMAROVMTHPXKF-SFHVURJKSA-N 474.608 3.666 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc2ccccc2c1 9761689 LZVTXCPRUYOGNB-UHFFFAOYSA-N 464.499 3.639 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9795872 XRAPJTUCKYCBSQ-HXUWFJFHSA-N 494.598 3.840 0 40 JHAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(/C=C/c2ccco2)C[C@H]1c1ccco1 11268935 XDCNABSKDHUJGL-AMUCOTAFSA-N 470.485 3.609 0 40 JHAB COc1ccc(CNC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 11696116 OCGUBDMRLRUULW-FQEVSTJZSA-N 490.585 3.705 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(Cl)cc1Cl 11919144 ZFZCENYPDUVWIY-CYBMUJFWSA-N 450.322 3.595 0 40 JHAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12526528 INCNTHSASZSUNN-UHFFFAOYSA-N 480.540 3.725 0 40 JHAB C[C@H](NC(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1)c1ccc(S(N)(=O)=O)cc1 12534795 WVIRSODREMWQJX-INIZCTEOSA-N 493.614 3.990 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 12544255 CUMHVEISCISMEE-UHFFFAOYSA-N 498.580 3.717 0 40 JHAB Cc1nc2nc(SC[C@@H](O)COc3ccc(-c4ccccc4)cc3)nn2c(C)c1CC(=O)O 12817654 PQUPWCUKTJSSSP-IBGZPJMESA-N 464.547 3.567 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@H]2C(=O)NC2CC2)sc(Cl)c1-c1ccccc1 12871987 ZQTMJDWRLLHPRP-INIZCTEOSA-N 475.998 3.927 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1 12907532 MCABDCNTXCTMMN-NRFANRHFSA-N 461.547 3.532 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4Cl)o3)CC2)c1 12988313 QUQGBNJCBSPBNW-UHFFFAOYSA-N 490.965 3.764 0 40 JHAB COc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2F)cc1S(=O)(=O)N1CCCCCC1 13030304 YQRHYZKZGRWDGI-UHFFFAOYSA-N 478.542 3.503 0 40 JHAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)C(C)C)cc1 13073309 NBYJVXGUHPFYSL-DQEYMECFSA-N 467.610 3.802 0 40 JHAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2Cl)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 13395413 WZYPLTWIFQOBHL-GOIZPCHYSA-N 488.971 3.940 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](SC(=S)N3CCN(Cc4ccccc4)CC3)C2=O)cc1C 13576724 JCDDJRPFZWXHIK-NRFANRHFSA-N 453.633 3.771 0 40 JHAB Cc1nnc(SCc2cc(=O)[nH]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)s1 13611731 ITKZFDNJQKJCJE-UHFFFAOYSA-N 468.530 3.568 0 40 JHAB Cc1c(CC(=O)N(CCO)CCO)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 13625017 SSNIPHCKDBLNPN-UHFFFAOYSA-N 455.894 3.524 0 40 JHAB CCOC(=O)C1CCN(C(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)CC1 13685351 DBSQGMPEZRSNOS-UHFFFAOYSA-N 471.550 3.558 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccco2)n1C1CCCCC1 14128774 PTOWANBINYQTAP-UHFFFAOYSA-N 458.565 3.980 0 40 JHAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2ccc(Cl)nc2)CC1 14242687 ACPAQMZWISEECK-UHFFFAOYSA-N 465.200 3.657 0 40 JHAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 14311979 GNKNNPBXHJHGGL-LJQANCHMSA-N 496.585 3.848 0 40 JHAB O=C(Nc1ccccc1OC(F)(F)F)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14679256 YTSRYGYLKHCLIY-UHFFFAOYSA-N 464.849 3.512 0 40 JHAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)ccc21 15248149 WIPZLLPMYZPVTH-UHFFFAOYSA-N 450.442 3.601 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(N)=O)cc3)c2)c1 15498497 VNFJZGBOAFMJHA-UHFFFAOYSA-N 488.363 3.910 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3ccc(OC)c(OC)c3)=NO[C@@]23C(=O)Nc2ccccc23)cc1 15971569 YIHABMRHDDYRBG-ATIYNZHBSA-N 458.470 3.793 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)CC(=O)NC(C)C)cc1 17306351 PSLYJPQREBMIPN-SANMLTNESA-N 472.589 3.983 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1 17969687 QBZRHSWTYBDKIC-UHFFFAOYSA-N 488.466 3.796 0 40 JHAB COc1cc(CCNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)ccc1OC(F)F 18204951 DUDCPNCCNMUWGM-IBGZPJMESA-N 490.956 3.612 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19563811 FRLDXENFROMZGP-XMMPIXPASA-N 456.550 3.786 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)Cc2ccccc2)cc1OC 20011223 KKBFMLHOIKGCBP-LJQANCHMSA-N 498.601 3.781 0 40 JHAB NC(=O)c1c(NC(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)sc2c1CCCC2 20160647 GVAYLXJTEJJISB-UHFFFAOYSA-N 488.635 3.513 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)[C@H]1c1ccc(OC)cc1 21431138 QMZGLHOMKDUXGX-SIKLNZKXSA-N 469.563 3.588 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 21670177 ULPBCJVJFCHBPY-FQEVSTJZSA-N 493.917 3.631 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(OC)ccc2OC)cc1 22271585 DXNLYBKUWCUTQT-HSZRJFAPSA-N 484.574 3.631 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)cc1 22531149 HWGPQVGPGINHQH-UHFFFAOYSA-N 450.973 3.698 0 40 JHAB COc1cc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc(OC)c1OC 22605121 HIYLYPASRQNCMP-UHFFFAOYSA-N 453.564 3.794 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(C)c3)CC2)cc1 24609223 FEUPOTOPOGQGEI-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB O=C(Nc1cc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)ccc1Cl)c1cccs1 24781248 JFAPMGWOVDOTOH-UHFFFAOYSA-N 493.980 3.592 0 40 JHAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1cccs1 26114112 SRZHYJMCVPNPIE-IBGZPJMESA-N 499.614 3.734 0 40 JHAB CCOC(=O)c1ccc(Nc2nnc(SCc3cccc(OC)c3)n(-n3cccc3)c2=O)cc1 28534969 MOJXVWMAZRRCSE-UHFFFAOYSA-N 477.546 3.972 0 40 JHAB CC(C)c1nnc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)s1 32788742 QNODWEIPJMYZHA-DEOSSOPVSA-N 461.547 3.779 0 40 JHAB CCN(CC)C(=O)c1ccc(NCc2nnc3n(CC)c(=O)c4ccccc4n23)cc1Cl 32932744 IHVFTUPBBAJPOR-UHFFFAOYSA-N 452.946 3.812 0 40 JHAB C[C@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 35900197 IFVDNUREXQREPB-UWOQOOKQSA-N 465.933 3.879 0 40 JHAB CCOC(=O)c1c(C)oc2nc(CSc3nnc(-c4cc(Cl)ccc4Cl)n3N)nc(N)c12 36648107 DWBKRLAJQWEUSN-UHFFFAOYSA-N 494.364 3.862 0 40 JHAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCCN3CCOCC3)o2)cc1 39843939 GMIFWFDSMULJDZ-UHFFFAOYSA-N 459.543 3.756 0 40 JHAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 40390507 WSZYFYCFSPGJFI-GJZGRUSLSA-N 463.460 3.622 0 40 JHAB Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccc5c(c4)OCO5)s3)cc(=O)n2c1 41086333 YOZRLWZXZGOTLU-UHFFFAOYSA-N 468.520 3.519 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1 49006467 TVYIIVWWKABVJZ-UHFFFAOYSA-N 490.510 3.836 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(CC)nnc4s3)c2)cc1 57316330 ASUJVEWFJHFNKV-UHFFFAOYSA-N 452.565 3.941 0 40 JHAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 57449607 NULWBBBXJINHEO-MOPGFXCFSA-N 459.612 3.542 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)NCCCc1ccccc1 57472958 OIZYAFZKQHSNSP-UHFFFAOYSA-N 461.949 3.614 0 40 JHAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1 58282179 LNFYPMSOQVPGCU-GBXCKJPGSA-N 468.573 3.569 0 40 JHAB COc1cc(CCC(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)ccc1OCC(F)(F)F 60365420 XRCSJLRMBWHKDH-UHFFFAOYSA-N 465.432 3.500 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccccc3OC)c(=O)c21 64817270 YWFRZFLWSKXDGS-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB COc1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)cc1Cl 72330992 KCDNSVNPOJZABU-UHFFFAOYSA-N 475.666 3.514 0 40 JHAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 78720331 HVTSRQACBUMYOB-AOXVDABRSA-N 499.675 3.803 0 40 JHAB COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccc(F)cc1 95478083 RACQKSMMYHJVTG-MRXNPFEDSA-N 482.493 3.855 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 100399221 QDWYHXSAELHADU-RQDMQHKKSA-N 488.540 3.745 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)CC1 103413108 PKOUMAUGZBQILQ-NJDAHSKKSA-N 476.687 3.624 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222478028 IUUUYAMASTYOFX-UUOWRZLLSA-N 472.582 3.813 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1 222672437 HXODMYJQEOCCPO-IBGZPJMESA-N 496.585 3.848 0 40 JHAB COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c2ccccc2O1 222875468 LJXOZYXXRXFBQF-XMMPIXPASA-N 494.569 3.696 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224669764 NUAHWWHWDLUYCX-LJQANCHMSA-N 499.608 3.541 0 40 JHAB COc1ccc(OC)c(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)c1 224770600 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Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1 22789950 BPRDFQUDYRWOEZ-UHFFFAOYSA-N 499.615 3.751 0 40 JHAB Cc1cc(CN2CCN(CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)CC2)no1 22799572 NQPJSQIGVQIIGB-JOCHJYFZSA-N 467.957 3.725 0 40 JHAB CC(=O)Nc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 23126163 PCZJJTPDKZIUNX-UHFFFAOYSA-N 463.881 3.816 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC(C(=O)Nc4cc(C)on4)CC3)c2)cc1 23459182 QGBFZLNSNVJZBL-UHFFFAOYSA-N 496.589 3.892 0 40 JHAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(Br)ccc2F)CC1 25155077 RWZDSJFUXDOIAT-SFHVURJKSA-N 469.738 3.914 0 40 JHAB COc1cc(N2C[C@H](C(=O)NCC3(c4ccccc4)CCCC3)CC2=O)cc(OC)c1OC 30614355 HRTQTLRXYMRXAY-GOSISDBHSA-N 452.551 3.694 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC 30752750 FLPLFFGFOGZPJC-UHFFFAOYSA-N 454.548 3.600 0 40 JHAB O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1 31164728 WSHBJORVTCLSIX-UHFFFAOYSA-N 462.550 3.609 0 40 JHAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 32900774 UYUKDYSLSOXJOX-KRWDZBQOSA-N 456.564 3.629 0 40 JHAB CCCCCn1nc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)c2ccccc2c1=O 32999611 RNOJZUXTVLPVCX-UHFFFAOYSA-N 456.493 3.966 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 33422718 DDIFKCSHSJLVIG-GIJQJNRQSA-N 454.460 3.580 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 33936990 KPNPYHWRSWJQTI-NFBKMPQASA-N 494.621 3.917 0 40 JHAB CCC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 34713815 QFTJCRQXCZKIKU-CQSZACIVSA-N 455.374 3.934 0 40 JHAB C[C@H](NC(=O)NC[C@H]1CCC[C@@H](CNC(=O)N[C@@H](C)[C@H](O)c2ccccc2)C1)[C@H](O)c1ccccc1 35188607 NDOPSHDTPFIOSL-YBYOAESISA-N 496.652 3.635 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 35268774 AJNUEWGPSKKCNE-QGZVFWFLSA-N 478.983 3.659 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)c2c[nH]c3ccccc23)cc1 36811266 XOUDUUXSVDZFSY-OAQYLSRUSA-N 455.514 3.946 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccc(F)cc2)cc1 38501605 GNJDARJHTXHHBJ-UHFFFAOYSA-N 484.484 3.629 0 40 JHAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N 49004449 UFRDQVYFSUDAEL-UHFFFAOYSA-N 490.520 3.683 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57493991 KYGCDRRBMHQECB-QGZVFWFLSA-N 467.616 3.666 0 40 JHAB O=C(CN1CCCC[C@H]1[C@H](O)c1ccccc1)Nc1ccc(I)cc1 58174238 JXRRIUVJRZTADX-AZUAARDMSA-N 450.320 3.818 0 40 JHAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(Sc2ccccn2)c(Cl)c1 62626296 RPOURIINIPSHEL-UHFFFAOYSA-N 485.997 3.686 0 40 JHAB CCCCN(CC)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67337785 VTPZQVZRHMYORI-UHFFFAOYSA-N 496.077 3.720 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)cc(F)c3)c2=O)cc1 67673572 WQVLNWZCOSERGP-UHFFFAOYSA-N 471.485 3.589 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@H](C)Oc2ccc(Br)cc2Br)CC1 71415961 NZHKQUMJDFJBNH-NSHDSACASA-N 463.166 3.781 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102834137 XSEIYRGPTOXCNW-WXNNJLFXSA-N 474.945 3.670 0 40 JHAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 136554576 IAMHDPQKMYTQOG-ZDXQCDESSA-N 470.573 3.535 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222876869 NPNDCZBUCDBLJN-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 223348268 HCPVZIYIWVTSID-YVUGPFRESA-N 452.532 3.722 0 40 JHAB Cc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 223723236 YMKWSOZQAOMNMR-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 223734405 AZTFUMIGCQPNPZ-SFTDATJTSA-N 455.971 3.846 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 223916213 BQWYPBNELSAHNK-MRXNPFEDSA-N 454.539 3.656 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224154556 LEXNWOLNQJEJJV-NRFANRHFSA-N 494.057 3.666 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)c2)cc1 225064755 CNVFAHBLCIBGLJ-UHFFFAOYSA-N 467.572 3.986 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccc(OC(C)C)cc3)CC2)cc1 225480272 DKJZZPLOCZXVEE-UHFFFAOYSA-N 458.624 3.932 0 40 JHAB Cc1c(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)sc2ncn(C)c(=O)c12 257224685 FCWNUEWITWTQCG-KRWDZBQOSA-N 452.511 3.999 0 40 JHAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(CCCc2ccccc2)CCO1)N1CCOCC1 257271726 MZNOGNAJBPZCPP-SANMLTNESA-N 473.013 3.672 0 40 JHAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1 257326327 WWURQHLWIPTOCP-MHZLTWQESA-N 486.584 3.513 0 40 JHAB Cc1n[nH]c(C)c1NC(=O)CN1CCC2(CC1)C[C@@H](Cc1cccc(F)c1)N(CC(C)C)C2=O 257339887 ZDOXYDVYFKQGFD-JOCHJYFZSA-N 469.605 3.686 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260921093 STBNYSMBXZIISO-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408594478 SKCUNLNJLFYPRZ-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408649867 ALMWMLZPYWLYHL-QCWVNVONSA-N 470.525 3.573 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408659972 LCAMFRIMUSUJDC-KRWDZBQOSA-N 470.481 3.844 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408664925 PXLHZVOEIVTPFA-WWLNLUSPSA-N 464.905 3.755 0 40 JHAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cccc(C(=O)OC(C)C)c2)c1=S 409158001 WUFWCZIIOCWIRE-UHFFFAOYSA-N 495.605 3.876 0 40 JHAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)cc1 409343303 GIIKRMCTFZQZQP-YBFXNURJSA-N 454.504 3.948 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 409393370 VVZDOUQAFQAYOD-UHFFFAOYSA-N 470.503 3.632 0 40 JHAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)CN4C(=O)CCC[C@H]54)c(C)c3cc12 524730103 WACZIXRULDXUQF-KGVIQGDOSA-N 462.546 3.866 0 40 JHAB biogenic CCO/C([O])=C(/CCc1ccccc1)N/C(C)=C(\O)[N+]1=C(C(=O)O)Cc2cc(OC)c(OC)cc2C1 1560407634 XGUKCZNWFLRWTK-UQQQWYQISA-O 496.560 3.904 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2CC)cc1 873156 CDZGGQZNWGOFHJ-UHFFFAOYSA-N 457.531 3.957 0 40 JHAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 906001 CDKGVKZNCHVDEW-NVQXNPDNSA-N 493.583 3.768 0 40 JHAB COc1ccc(N(C(=O)CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 938790 FDPXKIIVUPXTHD-UHFFFAOYSA-N 498.944 3.757 0 40 JHAB O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)N1CCc1ccccc1 955268 DPBDDIYJNKABCR-UHFFFAOYSA-N 452.679 3.765 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1376176 ZRDSKCPIEAXXPE-HHHXNRCGSA-N 494.555 3.548 0 40 JHAB COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1OC 1800767 BTNPOLWCKRNLEO-STZFKDTASA-N 459.502 3.908 0 40 JHAB COc1cc(OC)cc(C(=O)NCC(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1 2635427 GQFPEGJCZLPPSB-VWLOTQADSA-N 476.529 3.974 0 40 JHAB COCCn1c(SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)nnc1-c1ccncc1 3279780 GGNXHQPFFXKAPF-UHFFFAOYSA-N 456.915 3.665 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(C(=O)OCC)CC2)sc2c1CC[C@H](C)C2 3351672 FCMPOSHORFYSAH-GJZGRUSLSA-N 450.601 3.652 0 40 JHAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(-c2nc3ccccc3s2)s1 3363674 DRRMYRQQSBHQOI-UHFFFAOYSA-N 481.555 3.759 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(Cl)cc1Cl 3437050 GYEARPPQRFXQIY-UHFFFAOYSA-N 485.389 3.641 0 40 JHAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 6089930 CJBFKXCZLCFINN-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)cc1 8613831 VWDOEFIYQBBRAM-UHFFFAOYSA-N 451.961 3.640 0 40 JHAB COc1ccc(N2C(=O)N=C(O)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCOC[C@@H]43)C2=O)cc1 8695457 VQQBLKHEEXIGHL-GCJKJVERSA-N 475.423 3.585 0 40 JHAB CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8725179 AXBBLMAMIZOWGJ-UHFFFAOYSA-N 497.646 3.839 0 40 JHAB O=C1OC(c2ccc(I)cc2)=N/C1=C/c1ccc(I)o1 8767392 USVBGMGNACFYIG-YRNVUSSQSA-N 491.022 3.833 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccs3)C2=S)cc1 8767983 XJJVSDZHNZFGJF-SFHVURJKSA-N 498.561 3.572 0 40 JHAB O=C(O[C@H]1CCCCC1=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9126984 DBUYZDMUVIKFPS-QFIPXVFZSA-N 476.982 3.519 0 40 JHAB COc1cc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)c(OC)cc1Cl 9191056 LSWHVVKGJGWACA-SFHVURJKSA-N 499.995 3.896 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1 9223862 KNYATERWUUWJHX-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1ccc(Cl)cc1F 9405197 YLMXVSNFIFRASG-UHFFFAOYSA-N 469.929 3.953 0 40 JHAB COc1ccc(C)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9461714 YVCCIHGRKPMMTM-UHFFFAOYSA-N 457.530 3.718 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=S)NCCc2ccc(OC)cc2)c1 9468166 HNNVBFWVUSHVKL-UHFFFAOYSA-N 490.695 3.855 0 40 JHAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)Nc1ccc(Cl)cc1 9578697 ZGMJQEQRUBHGLO-UHFFFAOYSA-N 484.944 3.620 0 40 JHAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 9599525 BSEXRMKVAVOUQN-GOSISDBHSA-N 457.577 3.862 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(F)ccc21 9724175 SYCNRQGLAFHIBR-BZZOAKBMSA-N 491.610 3.794 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccccc3c2=O)cc1 9857262 QSXULWUZKOHHHU-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2cccn2C)cc1 9908875 CHNYJESHDIKSIE-QHCPKHFHSA-N 458.628 3.754 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(C3CC3)nc21 9910236 ZMAPPLIXZALXEI-UHFFFAOYSA-N 488.013 3.690 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCCc1cnn(-c2ccccc2)c1 11556361 GRDGWMDDTWGXFG-UHFFFAOYSA-N 474.586 3.632 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 11916976 SILVUVODHSHWGS-GOSISDBHSA-N 458.511 3.627 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996934 UHLFEQDNBWUNCZ-OAHLLOKOSA-N 463.918 3.963 0 40 JHAB O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 12375881 AAKCLBZENKANBZ-UFYCRDLUSA-N 459.468 3.986 0 40 JHAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCCN4CCOCC4)nnc23)cc1 12606807 QWFXCBNGIDCNAC-SFHVURJKSA-N 463.607 3.971 0 40 JHAB CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(Oc3ccc(F)cc3)coc2c1CN1CCC[C@@H]1C(=O)O 12652527 ZYSKZUYOHVFAEE-GOSISDBHSA-N 499.447 3.624 0 40 JHAB biogenic COc1ccccc1N1CCN(C(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)CC1 12733153 LIJNNUHYFAANEE-UHFFFAOYSA-N 474.586 3.791 0 40 JHAB CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCCOc2ccc(C(C)(C)C)cc2)c1 12787370 ZVDGOAJUHUSSAW-UHFFFAOYSA-N 483.428 3.854 0 40 JHAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 13001138 NYQMZDXVJXVXCW-UHFFFAOYSA-N 494.951 3.902 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]c1=O 13040128 NJHJOMOQTJCXIN-UHFFFAOYSA-N 460.456 3.785 0 40 JHAB CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1 13134709 GLWISMAHTOTUCZ-SFHVURJKSA-N 453.882 3.903 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499145 HODNRQGUGRDCLC-DEOSSOPVSA-N 492.580 3.687 0 40 JHAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501885 OKEWNAIDERXBCC-DEOSSOPVSA-N 494.617 3.703 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1OC 13504674 SZCSAKSBXDMBDR-AREMUKBSSA-N 488.567 3.789 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc(OC)c1OC 13567292 QRJWUNDCLBWJDJ-OAHLLOKOSA-N 453.520 3.562 0 40 JHAB O=c1/c(=C/c2cc(Br)ccc2O)sc2n1[C@H](c1ccccc1)C(c1ccccc1)=NN=2 13777607 UGGQAGYREGGASL-FBHQFGEZSA-N 490.382 3.834 0 40 JHAB O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 14120083 YLKUZIYQRIXLBF-APWZRJJASA-N 480.615 3.616 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)N1CCCC1 14247146 QOEIUOLAEVDDJX-RDPSFJRHSA-N 485.650 3.825 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccnc1Sc1ccccc1 14374063 UDWCOUGSCCDAFR-UHFFFAOYSA-N 485.587 3.515 0 40 JHAB O=C(NCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 15557461 FOBHEACQTPTDJE-UHFFFAOYSA-N 458.923 3.842 0 40 JHAB CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2s1 15771504 DYLGFEXNGYQLQB-UHFFFAOYSA-N 492.513 3.612 0 40 JHAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4ccc(Br)o4)nc32)cc1 16847751 GXGWAJRMXJNIHM-UHFFFAOYSA-N 494.309 3.931 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1 20010050 ORHVCBUJTZUWJS-FQEVSTJZSA-N 476.957 3.694 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1 20234337 RCTOPQMXOHWVLO-UHFFFAOYSA-N 474.922 3.881 0 40 JHAB COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4nnc(Cc5ccccc5)s4)CC3=O)c2c1 20259452 ZYUNLOKCWMJZHX-SFHVURJKSA-N 475.574 3.649 0 40 JHAB COc1cc(C(=O)Nc2cccc(NC(C)=O)c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253721 SUNRWUFBJZOFED-UHFFFAOYSA-N 497.573 3.881 0 40 JHAB COc1cc(C(=O)NCCc2ccccc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254351 KASSLIARAWOXAB-UHFFFAOYSA-N 486.565 3.782 0 40 JHAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCN(C)CC2)o1 22938490 KTHQTMRDEIBWPN-IBGZPJMESA-N 473.371 3.724 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1 24608916 ICFJNGBEWBOIRJ-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)C2=O)cc1C 25638176 RXAWVDLOFNKQQS-AFJIDDCJSA-N 496.567 3.863 0 40 JHAB C[C@@]12CCC(=O)N1[C@H](C(=O)NCc1cn(-c3ccccc3)nc1-c1ccc(F)cc1)CS2 26319960 CSUMCKQEQMKRIW-GBXCKJPGSA-N 450.539 3.749 0 40 JHAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 29302740 UTDCPSKDKYKFEC-UHFFFAOYSA-N 452.558 3.561 0 40 JHAB COc1cc(C(=O)N2CCN(C)C[C@H]2c2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 30029204 CUCYTESWCWNFNB-QHCPKHFHSA-N 477.536 3.981 0 40 JHAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCO)cc1 32573750 HHUFXLHJFZNSHT-MRXNPFEDSA-N 453.564 3.737 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640155 KOESPQQLOABYDT-IEBWSBKVSA-N 464.012 3.670 0 40 JHAB CCCn1c(SCC(=O)NCc2cccc(OC)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287574 RDBISHKXXYKJAI-UHFFFAOYSA-N 480.590 3.724 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325754 RGWPOQZXCQMKLH-OAQYLSRUSA-N 496.608 3.628 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccccc2)c1 33511511 XUIUCADJJOPHAL-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(F)cc4)ccc32)c1-c1ccc(F)cc1 40397204 LFLVUOIBVYLBQR-UHFFFAOYSA-N 461.428 3.520 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)c4cccc(F)c4)c3)cc(=O)n2o1 41077243 IBHXWWQENQCDAK-UHFFFAOYSA-N 455.829 3.998 0 40 JHAB CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O 45900327 WQLKUOQSONCTOH-UHFFFAOYSA-N 463.441 3.540 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 61967426 YUIFVUBVZJOQKK-UHFFFAOYSA-N 464.566 3.731 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)c1 100399042 JGIHADUNNNALOB-LEOXJPRUSA-N 460.530 3.942 0 40 JHAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2C 100821084 QFPBCHUOBWVGML-GHVJWSGMSA-N 459.593 3.554 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](c4ccccc4)C3)[C@H]2C1=O)Nc1ccc(Br)cc1 101078473 TYZOICQAIXRHJL-AYBQMASMSA-N 453.336 3.812 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(C)cc3)N2c2ccc(C)cc21 101470590 HXHIZMRTCSSCLD-CZKMGZLKSA-N 470.569 3.941 0 40 JHAB C[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222660884 FZKRQSDJLGJAOE-QGZVFWFLSA-N 470.522 3.670 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223100722 AUULFLPBBICUSH-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1CCN1CCOCC1 223132445 QZDKXYRHDYOXPT-DHIUTWEWSA-N 468.026 3.830 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cccc(Br)c1 223287596 VLBMTMOUSGBJTK-UHFFFAOYSA-N 465.291 3.550 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 223521080 FPYKBOUMXUXWJO-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223622976 KMBKJQLXQCSRRI-DEOSSOPVSA-N 487.666 3.793 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SC(C)C)s2)CC1 223676456 NWGCPQZWYOKTBN-UHFFFAOYSA-N 454.643 3.528 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccccc2)cc1 223742245 YTAXDBGUMDDZFX-UHFFFAOYSA-N 468.575 3.614 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223833561 RVJYLYCTOQMPIM-IBGZPJMESA-N 494.057 3.830 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)S(C)(=O)=O)cc1 223979059 VMKLJGYROSJELP-OAQYLSRUSA-N 460.596 3.968 0 40 JHAB CCCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1 224061105 UJJROKSBZPEJOY-HNNXBMFYSA-N 458.631 3.622 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 224099820 AVUNCBOALIATCF-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224783263 FIIPODBJJIUNJC-JOCHJYFZSA-N 464.031 3.797 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 224912632 NVOWJDUHLNVKGE-IBGZPJMESA-N 492.985 3.602 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 225310741 QPJQBQOONFMOQU-GOSISDBHSA-N 450.582 3.956 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OCC 225312113 VCHYWWHMTMFCBZ-OAHLLOKOSA-N 490.607 3.936 0 40 JHAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226015818 KQIYMGVYVKORHO-CYBMUJFWSA-N 467.517 3.990 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](C(=O)OC)(c2ccccc2)N[C@H]3c2ccccc2C)cc1 245230596 VBQBEGBSSXNDNY-APSVEGKFSA-N 484.552 3.912 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@@H](c2nccnc2Oc2ccccc2F)C1 257265054 LXCMBKUXPDSNDD-LJQANCHMSA-N 463.513 3.659 0 40 JHAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccc(-n3cccn3)nc2)c1 257280811 OMNLXKNIFAJOOF-NRFANRHFSA-N 455.522 3.683 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(F)cc1 408588348 BIXDSVGOHGVCEU-LZYBPNLTSA-N 493.285 3.543 0 40 JHAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 408605294 YJGHVWBLCZANLU-CJLVFECKSA-N 481.574 3.987 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408630099 NOTHIINQUQCIOH-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)cc1 408654972 CECXGMNQVYBRSY-PZVOEZMOSA-N 474.513 3.582 0 40 JHAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408669069 WBUDRWUFKMSNPV-UHFFFAOYSA-N 498.532 3.577 0 40 JHAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409054668 AXRKSJXLANIUCJ-DNQXCXABSA-O 461.973 3.731 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409123957 IMQYDWMWOKTIKK-MRXNPFEDSA-N 481.578 3.615 0 40 JHAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cc(Cl)ccc2OC)c1=S 409160087 SNKZFJGZQGZYQO-UHFFFAOYSA-N 473.986 3.973 0 40 JHAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409175612 SWMBOHKBSYXQMC-UHFFFAOYSA-N 457.987 3.850 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCc1ccncc1 409358711 LHSCNEIMRCCZII-HYARGMPZSA-N 481.574 3.964 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 409364903 NWCFGRMOTBONRO-UHFFFAOYSA-N 470.551 3.699 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cc1 643561928 FCLWIYLWCYMOEF-VWNXMTODSA-N 472.607 3.942 0 40 JHAB Cc1cnn(-c2ccc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccncc3)C4=O)cc2F)c1 1522903502 QBGLBRBCLJFCBD-UHFFFAOYSA-N 455.449 3.763 0 40 JHAB O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(F)cc2c1=O 1279542 GRTDJYJCGBMEGP-UHFFFAOYSA-N 469.900 3.790 0 40 JHAB O=C(C1CCCCC1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334789 CLEPWOSQPIPNJI-QGZVFWFLSA-N 454.962 3.503 0 40 JHAB Cc1ccc2c(c1)[C@]1(S[C@@H](C)C(=O)N1c1ccc(I)cc1)C(=O)N2 1610115 DTQXTTPKHWFOOT-VOJFVSQTSA-N 450.301 3.873 0 40 JHAB OCc1c(Br)c(Br)c(Br)c(Br)c1CO 2311818 QICFLGKMRBXARD-UHFFFAOYSA-N 453.750 3.721 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 2335997 MVWVLBGGJRLXFM-UHFFFAOYSA-N 478.534 3.679 0 40 JHAB COc1cc(-c2nnc(SCc3ccc(Br)cc3)n2N)cc(OC)c1OC 2395052 MIRQQAAUEQXBPA-UHFFFAOYSA-N 451.346 3.740 0 40 JHAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)OCc1cc(=O)oc2cc(C)ccc12 2664910 XLSYVQBZSONJBE-IBGZPJMESA-N 455.532 3.705 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)c(OC)c1 2723510 KJANNGJBSGKWTL-UHFFFAOYSA-N 494.529 3.831 0 40 JHAB O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)OCC(=O)c1ccc(F)cc1 3235149 JKTNFARAXMMLON-QHCPKHFHSA-N 467.518 3.930 0 40 JHAB CCOC(=O)[C@@](NC(=O)NCCc1ccc(OC)c(OC)c1)(c1ccc(F)cc1)C(F)(F)F 4208136 QKBQGFFISLQLKP-NRFANRHFSA-N 472.435 3.706 0 40 JHAB CCOc1c(OC)cc([C@@H]2c3cc4c(c(OCC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC 4777974 NXYKCHNYALSBOK-DLPLYFIVSA-N 456.491 3.707 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6410228 KNYNRAARTBPUCS-UHFFFAOYSA-N 466.651 3.982 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(CCCO)nn32)cc1 8584748 GNKFHYLZQXOGTG-HSZRJFAPSA-N 463.538 3.538 0 40 JHAB COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 8687962 KCAXKKFYABLRDV-UHFFFAOYSA-N 487.622 3.878 0 40 JHAB aggregator NC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 8721841 HNHISXIZIILDKY-UHFFFAOYSA-N 494.411 3.510 0 40 JHAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)c3ccc4c(c3)OCCO4)nc2s1 8749082 STCSXOOSTGHGKZ-UHFFFAOYSA-N 460.577 3.803 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)CC1 8810115 KVPOIULEXSYDHN-UHFFFAOYSA-N 468.934 3.695 0 40 JHAB CCOc1cc(/C=N/NC(=O)c2cc(Br)ccc2OC)cc(Cl)c1OCC(=O)O 8812925 JVCREJFLUBFEIE-LSFURLLWSA-N 485.718 3.737 0 40 JHAB Cc1nc(NC(=S)NC(=O)c2cccc(Br)c2)ccc1I 8835396 YMWGIRMRBPISFL-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB CCSc1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)n1 8867341 KPJNVWBSNUOXMV-AWEZNQCLSA-N 460.408 3.725 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3nnc(-c4ccco4)o3)o2)c1)N1CCCCC1 9125665 CUSIAYNZSXUQEF-UHFFFAOYSA-N 473.536 3.847 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cc1 9217097 YVTBOKKPOUAGRF-UHFFFAOYSA-N 491.569 3.512 0 40 JHAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n(C2CCCCC2)c1C 9349400 YAXYVTUNKJAVCI-UHFFFAOYSA-N 476.668 3.630 0 40 JHAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 9462693 STTYUPQSVOGDFK-IYWMVGAKSA-N 480.362 3.943 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3ccc4c(c3)OCO4)c2)cc1 9468880 OGRPXGVUWGDNKX-UHFFFAOYSA-N 468.531 3.887 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccncc2)n1C1CC1 9495810 KGUROVYGFKCNBQ-UHFFFAOYSA-N 451.552 3.587 0 40 JHAB COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)cc1S(=O)(=O)NC1CCCC1 9517098 WLNCQOMVAZBOMU-GMAHTHKFSA-N 483.634 3.673 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1N)c1ccccc1 9669507 XDJXHMBNJRNXIA-OAHLLOKOSA-N 478.603 3.942 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC[C@H]1c1nc3ccccc3s1)n2C 9712237 JXJWYLSMYUHOKI-INIZCTEOSA-N 452.584 3.560 0 40 JHAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cc(C)ccc3OC)nc1=O)CCC2 9746313 OEFUILLKTGGDLV-UHFFFAOYSA-N 458.628 3.512 0 40 JHAB COc1ccccc1-n1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1N1CCCCC1 9883046 IORIJURJBKRSTE-UHFFFAOYSA-N 494.621 3.805 0 40 JHAB CCCN(CC1CC1)C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 9947121 GGMLGNPAQCXYSN-UHFFFAOYSA-N 461.591 3.833 0 40 JHAB C[C@@H](NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1ccc2c(c1)OCCO2 9950807 XLXVMESDCWIVPD-CQSZACIVSA-N 465.506 3.913 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10111031 HQQNACQUUWVUJW-QGZVFWFLSA-N 453.004 3.951 0 40 JHAB CCOCCCn1c(C)c(C)n2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc12 10271958 FHSYPWOKAWBZLT-UHFFFAOYSA-N 478.380 3.548 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1 10281209 NOFCICKZNIGNPM-UHFFFAOYSA-N 497.661 3.592 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl 10472588 FVOYEWZOVZKVHT-UHFFFAOYSA-N 455.736 3.886 0 40 JHAB Cn1c(=O)c2ccccc2n2c(SCC(=O)NC3c4ccccc4-c4ccccc43)nnc12 11255640 VIZMFKJGBXSXQU-UHFFFAOYSA-N 453.527 3.560 0 40 JHAB COC(=O)c1n[nH]c2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cc12 12520144 GBHKOYLHOLMNMB-UHFFFAOYSA-N 489.145 3.675 0 40 JHAB CCn1c(SCc2ccc(C(N)=O)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12547334 NAVPLFCSRJIMDK-UHFFFAOYSA-N 458.609 3.622 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)cc1 12881591 FGNCKSKBRAGHQV-IBGZPJMESA-N 498.580 3.641 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c(C)n1C1CC1 12883243 CNYXKHMODMVKRZ-QHCPKHFHSA-N 498.576 3.895 0 40 JHAB O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)NCC(=O)Nc1ccccc1Br 12937874 KWDCSMJLDAGVGT-HNNXBMFYSA-N 468.760 3.660 0 40 JHAB Cc1ccc(CNC(=O)CN(C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)c2cccc(C)c2C)cc1 13086332 ACPUTQXDFZZJBA-NDEPHWFRSA-N 470.573 3.734 0 40 JHAB COc1ccc(-c2nnn(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)n2)cc1OC 13117625 LRXGNZAWDHBCLC-FQEVSTJZSA-N 457.490 3.524 0 40 JHAB C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccccc1-c1ccccc1 13121292 FKFJYLKCEAGXGC-CVEARBPZSA-N 457.577 3.833 0 40 JHAB Cc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl 13148994 XLVYHLWWKBBKCE-UHFFFAOYSA-N 482.949 3.867 0 40 JHAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506716 LYPQZWXXKVNPOT-DEOSSOPVSA-N 477.517 3.638 0 40 JHAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)c1 13567524 BNUZTTQWDMMOKF-MRXNPFEDSA-N 455.511 3.703 0 40 JHAB COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1OC 13648378 VYCHFFSTWCUHRU-UHFFFAOYSA-N 466.559 3.879 0 40 JHAB CCOc1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 13668637 FWLKGRSTFXWSTI-UHFFFAOYSA-N 468.531 3.691 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)N(C)C)c1 15536719 RVARYRRAFVXABF-LJQANCHMSA-N 459.593 3.590 0 40 JHAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)CC1 15698555 NKDOPKLCWKNSON-DHZHZOJOSA-N 451.998 3.936 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 16047951 DWYQGQSNPNEHFK-UHFFFAOYSA-N 450.925 3.995 0 40 JHAB CCn1c(CN(C)Cc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 16623964 SBHJVMRSHFRJTK-UHFFFAOYSA-N 496.555 3.728 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 18068396 NADAMMMMTDIMII-ZUVQJFRASA-N 457.917 3.924 0 40 JHAB O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 18204229 NVXIQRPWPCLIEH-VSCPTIONSA-N 457.917 3.924 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)C1 18210299 JDUSWMFZMSAGGP-NJAFHUGGSA-N 450.461 3.959 0 40 JHAB CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O 18350115 PRDDPDIYTSBSSC-HXUWFJFHSA-N 471.913 3.819 0 40 JHAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cccc2nsnc12 19077438 LYXROQYYRIEJKR-UHFFFAOYSA-N 456.487 3.735 0 40 JHAB Cc1cc(N2CCCC2)ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 19294742 QWVJIURHRCYBSR-UHFFFAOYSA-N 474.652 3.896 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1OC 20104931 MSTLDWDBJCMDLU-UHFFFAOYSA-N 460.577 3.863 0 40 JHAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)ccc1OC(C)C 20107515 IMIZAKADFDIYRB-UHFFFAOYSA-N 474.623 3.649 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1 20233982 ORIQEKWWAAMXMZ-UHFFFAOYSA-N 454.504 3.618 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(C)cc2)cc1 20482681 OEUUQFFLYJPNGM-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc(C)c1 20801562 PWKUDDAUAZEOHO-LEWJYISDSA-N 488.510 3.542 0 40 JHAB Cc1nn2c(=O)cc(COc3ccc(-c4nc(=O)c5c6c(sc5[nH]4)CCCC6)cc3)nc2s1 20858732 QGMPDLWDMVMEBA-UHFFFAOYSA-N 477.571 3.882 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccccc2OC)c1 21576490 WQTGXZWUHXHQDK-UHFFFAOYSA-N 473.529 3.697 0 40 JHAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc1 21595695 WQGAHFRUNWDTNZ-UHFFFAOYSA-N 484.622 3.531 0 40 JHAB Cc1nc(-c2cccs2)sc1C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1 21740968 GOMUHTKAHHGWOG-UHFFFAOYSA-N 452.579 3.666 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21762844 CHSMYRHGNQEABW-CQSZACIVSA-N 478.471 3.846 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1 22247649 UKIBDXZIWCMZQG-XMMPIXPASA-N 452.576 3.634 0 40 JHAB CCN1CCN([C@@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1 22457538 NTRYPVBJLOOOHU-HNAYVOBHSA-N 472.474 3.556 0 40 JHAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 22570837 AXMILUUNYIVXPG-UHFFFAOYSA-N 462.575 3.986 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698222 HEKZATKEGOWETK-QHCPKHFHSA-N 469.513 3.506 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1 22799229 DEGXTWVNLGPDGH-UHFFFAOYSA-N 477.653 3.879 0 40 JHAB CCOC(=O)c1c(NC(=O)Cc2cc(OC)c(OC)cc2Br)sc(C(=O)NC)c1C 24772153 FKMVSTZASAAHTA-UHFFFAOYSA-N 499.383 3.554 0 40 JHAB O=C1N[C@H](C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)CS[C@H]1Cc1ccccc1F 24836120 BKEUUCQPUHKTQV-BDTNDASRSA-N 476.017 3.575 0 40 JHAB O=C([C@@H]1CCCCN1S(=O)(=O)c1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 29268632 LXZBEDUOWRHFAT-QFIPXVFZSA-N 452.580 3.512 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)c1nc2ccccc2[nH]1 32738342 ZCRGFAHDZNOAMP-KFWWJZLASA-N 476.986 3.505 0 40 JHAB COc1cc(C(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc(OC)c1OC 33068134 XPDAAXNDLREEFG-UHFFFAOYSA-N 475.501 3.860 0 40 JHAB Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c1 33301210 IHEDVOOFCVUKER-UHFFFAOYSA-N 458.453 3.608 0 40 JHAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1 36446964 DJWUZGKDZXJNLL-WIOPSUGQSA-N 496.633 3.680 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 59816895 GGJMTMGXIXEZGJ-LALPHHSUSA-N 479.459 3.500 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)NCCC1=CCCCC1 65151074 SGADNHPBQJBBSU-UHFFFAOYSA-N 457.987 3.843 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205213 RHCNPEKJKJUTEW-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)cc1Cl 67207284 HVHKFNXPIFZZRV-UHFFFAOYSA-N 488.331 3.853 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1c2ccccc2C[C@@H]1C 223073730 MZMPRGDDBGXSNN-NRFANRHFSA-N 499.677 3.760 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1 223394490 GFGHXOFVSYHQLX-KOSHJBKYSA-N 466.559 3.837 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCOc1ccccc1Cl 223899613 YJLKAVIKHMWSAQ-UHFFFAOYSA-N 462.930 3.870 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 223909057 KTENIGBTTGWUSK-AWEZNQCLSA-N 469.365 3.943 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 224349132 MROYMVDAHMMRNT-JOCHJYFZSA-N 473.595 3.505 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 224349187 MROYMVDAHMMRNT-QFIPXVFZSA-N 473.595 3.505 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 224555633 NWKDIFCYOXIPPM-RUZDIDTESA-N 484.593 3.957 0 40 JHAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2cccc(OC)c2)S1(=O)=O 224570241 OJFMYDVGBOSZTK-UHFFFAOYSA-N 478.570 3.820 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(C)c(C)c2)cc1OC 225181135 PKAVYJZYIAYJGQ-JWGURIENSA-N 464.518 3.880 0 40 JHAB Cc1ccccc1N(CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 225686256 UINODHAHSGWMRV-UHFFFAOYSA-N 483.556 3.909 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSc2ccccc2)s1)c1ccccc1Cl 225798953 AFVGDMOGALJMGQ-UHFFFAOYSA-N 454.986 3.514 0 40 JHAB Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 248000965 DIZIXZWWCOSXHH-UHFFFAOYSA-N 464.587 3.859 0 40 JHAB CCc1noc(C)c1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257260313 LCHHMBBVXHKDHT-UHFFFAOYSA-N 490.000 3.749 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(CC(=O)Nc4cccc(C(=O)O)c4)[C@@H]3C[C@H]21 257286286 PLAPENZLXWBUPK-ZNTQHIFFSA-N 466.534 3.811 0 40 JHAB Cc1nccn1Cc1cccc(C(=O)N2CCN(C(=O)CC(C)C)C[C@@H](Cc3ccccn3)C2)c1 257308197 TVUNKMHQLLFPCX-XMMPIXPASA-N 473.621 3.824 0 40 JHAB Cc1ccc(OC[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 260802895 PEMVDJROUUPBRG-OALUTQOASA-N 465.015 3.941 0 40 JHAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408604398 IMBWRMBLYNSOLF-UHFFFAOYSA-N 463.719 3.516 0 40 JHAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1 408616478 ZDHVCTAEDSZTOZ-HXUWFJFHSA-N 475.545 3.837 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)n2CC)cc1 408636622 BHOVIGKZSDYBOH-UHFFFAOYSA-N 467.551 3.831 0 40 JHAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C[C@@H](C)[C@@H]4C3=O)cc2)CC1=O 408649223 ZPDPVNGWRAJUKL-SBOOETFBSA-N 472.541 3.903 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408670785 XEBILMSWQDCAAZ-XQOSCOKLSA-N 494.547 3.677 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3C2=O)s1 408681174 FFYGSLBSHKGJTD-UHFFFAOYSA-N 491.312 3.749 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1 409175237 YJSJTAZHUXUGIN-NDENLUEZSA-N 468.531 3.920 0 40 JHAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409257134 QWZCKPSVQNWRSJ-UHFFFAOYSA-N 458.967 3.822 0 40 JHAB O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 515611519 ISGDESUDXXUTOQ-UHFFFAOYSA-N 456.485 3.662 0 40 JHAB CS(=O)(=O)c1ccc(OCCCC(=O)N2C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)cc1 620856503 AHHKLUAODZCDIP-STQMWFEESA-N 461.424 3.838 0 40 JHAB O=C(NCc1ccccc1COc1ccccc1Cl)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1 1633600112 JGNFSQPWZLJLSC-VXKWHMMOSA-N 451.910 3.506 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1Cl 2370513 SEUUOISQSSPMQU-UHFFFAOYSA-N 456.915 3.769 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccncc1 2632586 JJRBWGJIRULIKW-UHFFFAOYSA-N 456.531 3.715 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1 2642755 QDBLCABKWZTBJU-QHCPKHFHSA-N 454.979 3.815 0 40 JHAB CC1=C(C(=O)O[C@H]2CCC[C@H]2C)[C@@H](c2ccccc2I)NC(=O)N1C 4108586 DEMDCHDYXITHLI-XQAQDONZSA-N 454.308 3.993 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 4595849 AQDRRURIFXYFPY-HNNXBMFYSA-N 472.544 3.936 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1F)OCO3 6446410 MSYTWIMDBOTBFL-UHFFFAOYSA-N 480.517 3.830 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)O 8400684 LNNDPFRGEVDSIR-ODLFYWEKSA-N 470.503 3.532 0 40 JHAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4)c3C)c(C)o2)cc(OC)c1OC 8592692 RAPRBNJSNQTBHF-UHFFFAOYSA-N 463.494 3.876 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2C[C@H]2CCCO2)cc1 8860964 MYKZTOGGOAFOTR-LJQANCHMSA-N 467.547 3.879 0 40 JHAB COc1ccc([C@@H](CC(=O)OCC(=O)c2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 8869972 LKZGQPBNNSPGKH-OAQYLSRUSA-N 483.542 3.540 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9076217 GFZPXBABWOHJKR-WZYRSQIMSA-N 488.906 3.996 0 40 JHAB Cc1ccc(NC(=O)COc2nncc3ccccc23)cc1S(=O)(=O)N1CCCCCC1 9129254 DAARHWRIACYNJL-UHFFFAOYSA-N 454.552 3.520 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1 9193470 OZMVHSZGVMUIFJ-QHCPKHFHSA-N 472.549 3.931 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H]1C[C@H](C)OC1=O)n2-c1ccccc1OC 9198921 BMDWGKKFJZISIQ-YCRPNKLZSA-N 489.619 3.861 0 40 JHAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)CC1=O 9199639 MCVAKEODQLIYCC-INIZCTEOSA-N 452.536 3.891 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)O 9233551 CEGPCBDIHQTBLL-QGMBQPNBSA-N 490.921 3.795 0 40 JHAB O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9253683 AFSQOMIOSFBZQY-JLHYYAGUSA-N 471.970 3.572 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)NC3CCCC3)n2-c2ccccc2)cc1 9285606 ORAQVMUCQADBHF-UHFFFAOYSA-N 481.578 3.715 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 9331581 HZWRDYGRQQRKPO-PAXILDSZSA-N 486.355 3.742 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)c1C 9387073 KEGVLLDZHIWAIQ-CQSZACIVSA-N 457.596 3.613 0 40 JHAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)NC(c1ccccc1)c1ccccc1 9441921 NUFKRQDWZCIVKG-UHFFFAOYSA-N 466.607 3.686 0 40 JHAB CC(=O)c1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 9442224 JNOWIKZNYGBNIK-UHFFFAOYSA-N 497.960 3.723 0 40 JHAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1 9442854 ISFIEGCBCLJKQV-UHFFFAOYSA-N 453.463 3.707 0 40 JHAB O=C(c1ccc(-n2c(SCc3ccncc3)nc3ccccc3c2=O)cc1)N1CCOCC1 9474219 HQHDYKRZGXMLNE-UHFFFAOYSA-N 458.543 3.545 0 40 JHAB CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9512900 LHDUYXRRFOGHQA-VWLOTQADSA-N 453.970 3.978 0 40 JHAB COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9573783 PIPCVKDJRKQBAU-UHFFFAOYSA-N 472.467 3.531 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2=O)cc1 9669894 YKGXDLPRZGRCPE-KRWDZBQOSA-N 467.522 3.927 0 40 JHAB CCOc1cc(C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc(OCC)c1OCC 9686000 TVZOXZRULLSCFE-UHFFFAOYSA-N 461.540 3.828 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1cccc(C(=O)NC2CC2)c1 9713850 YAZGAAOCFLHOHI-UHFFFAOYSA-N 450.545 3.717 0 40 JHAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)Nc1ccc2c(c1)OCO2 9750756 IVAKWEIYGPPKBV-HNNXBMFYSA-N 479.514 3.781 0 40 JHAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(Nc2cccc(C)c2)s1 10136583 MRJHBJGMQYLMPX-SFHVURJKSA-N 454.577 3.809 0 40 JHAB COc1cccc(Nc2nnc(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)s2)c1 10267628 LPNGZXJXLLPASN-UHFFFAOYSA-N 461.544 3.619 0 40 JHAB C=CCN1C(=S)N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)C(C(=O)Nc2cc(C)on2)=C1C 10354491 ZXRAVHVKJVSCBK-QGZVFWFLSA-N 492.355 3.984 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10445633 ZXRRZBORMSOTDL-AWEZNQCLSA-N 468.959 3.627 0 40 JHAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 10544229 HBTHSCVHKCIFRS-FQEVSTJZSA-N 465.660 3.644 0 40 JHAB O=C(c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)n1cccc/c1=N\C1CCCCC1 10814882 UQEVNLIOPPKFCV-YYDJUVGSSA-N 452.580 3.891 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)NCC(=O)Nc4ccc(F)c(F)c4)CC3)c2c1C 10995408 XBKCOZGNMISUJK-UHFFFAOYSA-N 459.522 3.558 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CN3CCCCCC3=O)n2CC)cc1OCC 11382062 GFQIMWQOHRGEET-UHFFFAOYSA-N 475.615 3.729 0 40 JHAB COC(=O)c1ccccc1NC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 12499971 PKZKMPQGNYZDNU-UHFFFAOYSA-N 455.624 3.967 0 40 JHAB COc1ccc([C@H](CNC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)N2CCOCC2)cc1OC 12560236 BQFDUMUIXOHPAJ-FQEVSTJZSA-N 470.957 3.551 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 12878630 XZAPDYQXMYZTDP-MFOYZWKCSA-N 496.347 3.715 0 40 JHAB COc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc(Cl)c1OC(C)C 12979755 DJCLVLZYJJLYNS-OAHLLOKOSA-N 473.957 3.972 0 40 JHAB O=C(c1cc(F)c(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12980312 OOWZHIJLHRTMIO-UHFFFAOYSA-N 453.269 3.557 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc(S(C)(=O)=O)c1)CC2 12986977 KRNMWRGCTXQOFB-AREMUKBSSA-N 480.586 3.694 0 40 JHAB Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 13002925 KUAUSNRVLAVWFB-UHFFFAOYSA-N 450.560 3.787 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)n1c(-c2ccccc2)nc2ccccc2c1=O 13009668 ZGYOAZCMPGXGEL-SFHVURJKSA-N 490.585 3.822 0 40 JHAB COc1ccc(S(=O)(=O)CC(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1 13036547 JYFHSEJGXSTOCJ-UHFFFAOYSA-N 482.027 3.717 0 40 JHAB C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 13041339 CILLHTLIMSXEFW-INIZCTEOSA-N 498.605 3.858 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc(C)cc2)cc1 13501624 KJANMTBZQYILNY-UHFFFAOYSA-N 466.563 3.528 0 40 JHAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)c(C)c1 14229078 WAFDEMCZWBUCEC-UHFFFAOYSA-N 457.379 3.860 0 40 JHAB O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 14276639 UUGCHFZRHBWOGF-UHFFFAOYSA-N 474.586 3.541 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 14862035 WKZXKVZZJHGLSJ-UHFFFAOYSA-N 480.521 3.642 0 40 JHAB COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2 16226455 ABHUOAGINABQFZ-VMPITWQZSA-N 480.409 3.633 0 40 JHAB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc(NC(=O)C(C)C)c1 19881405 DEFDVMDZAISNMK-JOCHJYFZSA-N 458.555 3.657 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2C)cc1OC 20005283 XQXOXWTYYHYXNM-JOCHJYFZSA-N 468.575 3.849 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1 20016651 PFGWYJWLPBXCKN-UHFFFAOYSA-N 490.475 3.901 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1 20562616 IEVMCWZJCFFHPB-XIRDDKMYSA-N 453.564 3.803 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2NC1=O 21475853 NRUMGKPVQRIVGM-CYBMUJFWSA-N 461.440 3.916 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1CCc1cccs1 22026213 BQJXVBOCVPUDLC-RUZDIDTESA-N 463.559 3.822 0 40 JHAB C[C@@H](c1nc(O)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 22053188 NWFLASZIPZKMCJ-KRWDZBQOSA-N 454.596 3.700 0 40 JHAB O=C1C[C@H](C(F)(F)F)N(C(=O)CSc2nc(-c3cccs3)n[nH]2)c2ccccc2N1 22276013 SAMXWXALNJFQBK-CYBMUJFWSA-N 453.471 3.932 0 40 JHAB COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1S(=O)(=O)NC(C)C 22296162 BVIQHDBPDKPUTQ-HOTGVXAUSA-N 480.656 3.569 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)c1ccc(F)cc1 23074168 LKFHVEHGHXOLIQ-QGZVFWFLSA-N 455.555 3.621 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)NCc1ccccc1 23108907 DUJADZLGPKJKDP-UHFFFAOYSA-N 465.604 3.888 0 40 JHAB CCn1c(CN2CCN(c3ccccc3OC)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 23967947 MXUFMUBZZMDBHD-UHFFFAOYSA-N 497.665 3.562 0 40 JHAB COc1ccc(C(=O)/N=c2\ccccn2Cc2ccc(C)cc2)cc1S(=O)(=O)NC1CCCC1 29385785 TUZRFMJCQUYFTO-IMVLJIQESA-N 479.602 3.815 0 40 JHAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 30126042 XWKMCDAPQJVLPR-SFHVURJKSA-N 467.513 3.596 0 40 JHAB Cc1ccc2c(c1)c1ncn(Cc3nc(C)no3)c(=O)c1n2CC(=O)Nc1ccc(Cl)cc1 33281099 OLNIJHYAIWASHB-UHFFFAOYSA-N 462.897 3.691 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 34881083 RCSXGTSLPKQGEB-UHFFFAOYSA-N 467.595 3.627 0 40 JHAB O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 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COC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1C 409325105 XDYMFAFQFVQXBR-UHFFFAOYSA-N 456.495 3.755 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cc(Cl)ccc1Cl 409388525 DHYIHFXCPAYHML-UHFFFAOYSA-N 491.404 3.911 0 40 JHAB Cc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1Cl 409393804 YEPUSDHHHVTCLQ-UHFFFAOYSA-N 470.986 3.566 0 40 JHAB O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 523074948 VDYMUGOHBFGEMH-UHFFFAOYSA-N 451.548 3.702 0 40 JHAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3nccs3)CC2)C(=O)N1 643581337 LWNFHKHILQNCGN-IBGZPJMESA-N 470.639 3.613 0 40 JHAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)COc2ccccc2)Cc2ccccc21 643581365 NQOPPJDBDUYOIV-UHFFFAOYSA-N 479.621 3.722 0 40 JHAB CCOC(=O)Cn1cccc(NC(=O)c2ccc(-c3nnc(-c4cccc(C)c4)o3)cc2)c1=O 1520805531 WRULROYGCWUEEB-UHFFFAOYSA-N 458.474 3.689 0 40 JHAB CC(C)CNC(=O)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1Cc1c[nH]nc1-c1ccc(Cl)cc1 1848357499 CUXVPWINHRSWBD-YFNKSVMNSA-N 470.976 3.970 0 40 JHAB CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)n(-c2ccccc2)n1 2620164 ZXJLDEQXBAUXKZ-UHFFFAOYSA-N 485.544 3.621 0 40 JHAB COc1ccc(C([C@@H]2C(=O)Oc3ccccc3C2=O)[C@@H]2C(=O)Oc3ccccc3C2=O)cc1OC 3177184 NXZDJBZFMOLPMB-GOTSBHOMSA-N 472.449 3.624 0 40 JHAB COc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC 3224328 WCASAZKBKZTNGM-JTQLQIEISA-N 489.739 3.964 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1 3248015 TWSIFQPAVRCBQT-IBGZPJMESA-N 482.602 3.990 0 40 JHAB CC(C)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O 3365566 FYIFJBYHBFBTDZ-UHFFFAOYSA-N 459.955 3.843 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCCC2(CCCCC2)C1 6301057 UKFKPNJXRPAUFI-HSZRJFAPSA-N 464.614 3.914 0 40 JHAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cccc(OC)c2)CC1 8604808 BRMJQTDALUVFFD-UHFFFAOYSA-N 460.577 3.598 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)CC)CC2)cc1 8831674 WKQSFPPLSRDPHA-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB CC(C)Cn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccco1 9052503 OZLLHWGNRZPCAR-GOSISDBHSA-N 480.656 3.635 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)cc1 9102032 UNZGQOXDMVKEOY-UHFFFAOYSA-N 498.511 3.688 0 40 JHAB C[C@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9126351 NXFIGDMQCZNBIS-HNNXBMFYSA-N 456.593 3.518 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)C1=O 9126776 RDNPHJQTCIDQST-VWLOTQADSA-N 471.542 3.967 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1 9127279 ZHWIXNNECHVGNK-UHFFFAOYSA-N 462.984 3.932 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc2c(s1)CCC2 9130665 PFMWYJKBUSRNCO-UHFFFAOYSA-N 474.579 3.666 0 40 JHAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)c(C)c1 9166466 FRAJHEJDXTZALA-UHFFFAOYSA-N 459.568 3.916 0 40 JHAB CC[C@H](CO)n1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2cc(OC)c(OC)cc2c1=O 9169934 YRXWRUPMICVQMN-QGZVFWFLSA-N 471.579 3.705 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc32)cc1 9185409 PCKBTLFPOMQPEL-UHFFFAOYSA-N 479.577 3.848 0 40 JHAB O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9244707 MGVRZKJCVYEGME-ZZXKWVIFSA-N 484.228 3.833 0 40 JHAB CCOc1cc(Br)c(CSCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1OCC 9245617 CHJIIAYNEUVPTB-HNNXBMFYSA-N 494.473 3.515 0 40 JHAB CCOc1cc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc(OCC)c1OCC 9274811 ZOBVPCLAPMQYBP-UHFFFAOYSA-N 455.467 3.956 0 40 JHAB COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1c[nH]c2ccccc12 9382307 NVCLMSXLZADCRB-UHFFFAOYSA-N 476.606 3.514 0 40 JHAB Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c12 9502687 FPLSVIREXYSFJN-UHFFFAOYSA-N 494.495 3.574 0 40 JHAB Cc1cc2oc(=O)cc(COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)c2cc1C 9585123 BDSQBBBYQSVEPU-UHFFFAOYSA-N 483.464 3.840 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cc(C)ccc1C)c1ccccc1 9645958 YNJCEXJZPNWMOH-UHFFFAOYSA-N 458.561 3.986 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)NC[C@@H]1COc2ccccc2O1 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COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 11371249 UKTCSCLQYOCTCK-GFCCVEGCSA-N 481.730 3.646 0 40 JHAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc21 12428017 RTUQKCAUGOQKCA-DEOSSOPVSA-N 498.004 3.881 0 40 JHAB O=S(=O)(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 12560876 GIPWKAOQWQWBHT-UHFFFAOYSA-N 454.879 3.600 0 40 JHAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)c(F)c1 12562771 NPNFGOHZKICZCA-UHFFFAOYSA-N 469.948 3.687 0 40 JHAB Cc1ccc([C@@H](NCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2cccs2)cc1 12567417 AJMAYYDDSICAJV-RUZDIDTESA-N 499.658 3.704 0 40 JHAB COc1ccc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1S(=O)(=O)N1CCCCC1 12685191 SVWTYJHPJNRIBQ-UHFFFAOYSA-N 462.616 3.520 0 40 JHAB Cc1nc(C)c2c(N)c(C(=O)OCC(=O)Nc3ccnn3Cc3ccccc3Cl)sc2n1 12854285 LAIFIIVLSHBUQX-UHFFFAOYSA-N 470.942 3.584 0 40 JHAB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 13038278 UBARACLNZZLKPX-UHFFFAOYSA-N 461.353 3.782 0 40 JHAB 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CPJZAIPGXNAQGQ-CUARHSKXSA-N 472.541 3.964 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 408704262 ZGPSSCJIGMIDCK-UHFFFAOYSA-N 457.335 3.817 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(C)cc1 408835859 YPLFBUZRSCSCNY-RNHBDSLOSA-N 492.597 3.514 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 408917053 LORCUGOBBGZIGI-UDWIEESQSA-N 485.514 3.962 0 40 JHAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409157879 QLWHEWVZDJTADI-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)c1 409174003 PJTBTJHRDUJVOU-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1 409229092 JRFAHORLFYRYBT-UHFFFAOYSA-N 464.031 3.617 0 40 JHAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C1=O 409232073 MWYMGQBIAJJMSV-NTEUORMPSA-N 458.330 3.846 0 40 JHAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 409375399 KHPIQMGJLOBLNT-INIZCTEOSA-N 476.320 3.586 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCn1ccnc1C 585270243 DFTQVXIFGBFLKO-UHFFFAOYSA-N 469.557 3.824 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NC(=O)Nc2ccccc2)[nH]1 2332241968 XHNUQXNGEGLEQI-KKSHJYNMSA-N 461.566 3.504 0 40 JHAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc2c(c1)OCO2)NCCc1ccccc1 870681 FKHDTIDVQWEEOL-JOCHJYFZSA-N 487.581 3.667 0 40 JHAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 927830 NQNMHTDVYULOIV-UHFFFAOYSA-N 496.571 3.783 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(OC)OC)c3ccccc32)cc1 973670 TYSMJYNWIQTTGN-MSRUFZRRSA-N 455.510 3.865 0 40 JHAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(C(C)=O)c4)C3)n2)cc1OC 1362969 KZNLXZZSFAZUJP-GOSISDBHSA-N 471.535 3.525 0 40 JHAB COC(=O)c1cc(I)ccc1OS(=O)(=O)c1c(C)cc(C)cc1C 2570406 OAHCHVOJBLJRCU-UHFFFAOYSA-N 460.289 3.771 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1 3323688 WHQJZSSHGUSNOL-UHFFFAOYSA-N 465.575 3.570 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)[C@@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c(C)c1 3367279 PTENGQJJFOQVPN-YADARESESA-N 456.539 3.823 0 40 JHAB CCN(C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)[C@@H]1CCS(=O)(=O)C1 3399621 HIJLKQGBPAXXHN-CQSZACIVSA-N 478.086 3.612 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1cc(F)ccc1F 3433699 RZAMPJJQINWFRR-UHFFFAOYSA-N 450.397 3.557 0 40 JHAB O=C(/C=C/c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 3456624 GYQXRZGKSHGOFK-VMPITWQZSA-N 487.778 3.788 0 40 JHAB O=C(OCC(=O)c1ccc(Br)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3523740 LUJFXBFDYZKWGJ-UHFFFAOYSA-N 491.340 3.928 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccco1 6192995 BNNCNPJQTWIFTE-UHFFFAOYSA-N 484.622 3.501 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NCc1ccccc1)OCCO3 6446582 GGBKVFAPCIMYCD-UHFFFAOYSA-N 461.543 3.969 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCC3 6631528 RGMSBEREOURUHJ-UHFFFAOYSA-N 459.593 3.723 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 8582826 IZSNVHITEQWNSH-JOCHJYFZSA-N 466.586 3.590 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc2c1 8685309 WMBUFKMFUAACRV-KRWDZBQOSA-N 456.589 3.648 0 40 JHAB COc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 8825493 PZKRTYNPFVYGQR-UHFFFAOYSA-N 480.492 3.667 0 40 JHAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N(Cc1ccc(F)cc1)C1CCCCC1 8855567 SSZZURCXQPOZAO-KRWDZBQOSA-N 481.615 3.640 0 40 JHAB CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)c1ccc(OC)cc1 8868255 BHHREFFGHRFMNW-OAHLLOKOSA-N 462.351 3.983 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)C(C)C)cc1 8917706 MYSPCPJJRGUSOK-QHCPKHFHSA-N 469.559 3.889 0 40 JHAB biogenic C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(-c2ccccc2)cc1 9154453 NDSFWXCRJYOBEK-OPAMFIHVSA-N 459.951 3.778 0 40 JHAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccccc2)cc1 9260302 HPFMWVPEYUDUIF-QHCPKHFHSA-N 469.588 3.907 0 40 JHAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9322754 NFGQBHXZJHJXGI-UHFFFAOYSA-N 462.015 3.997 0 40 JHAB CCOc1ccccc1NC(=O)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 9429691 KNSACGIPKPALSC-UHFFFAOYSA-N 464.499 3.718 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@H](Sc1ccccc1)c1ccccc1 9516448 MSAJIKCBEHRYKL-JOCHJYFZSA-N 488.656 3.919 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)c(OC)c1 9603281 SWODURYXYSWUOK-UHFFFAOYSA-N 489.459 3.694 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCc3cc(=O)oc4cc(O)ccc34)CC2)c(C)c1 9627398 MFNKNDAYOKQWHR-UHFFFAOYSA-N 485.558 3.568 0 40 JHAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)NC(=O)Nc1ccc2c(c1)OCCO2 9712415 XGIXZGCKZVWQIZ-NRFANRHFSA-N 455.561 3.877 0 40 JHAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)n1 9716110 FIAZBVGOXBXHPW-UHFFFAOYSA-N 452.536 3.714 0 40 JHAB Cc1ccccc1OCc1nnc(SCC(=O)NC(=O)c2cccn2C)n1-c1ccccc1 9793170 NQJLQOGKUKXIQK-UHFFFAOYSA-N 461.547 3.542 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5SCC)CC4)ncnc32)cc1 9851605 UVELUELQKDCBRW-UHFFFAOYSA-N 489.605 3.684 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1 10077933 YHFKIWWLUNCKDB-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB Nc1nccnc1C(=O)OCC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 10141382 CCWCBKXJMDMUFF-UHFFFAOYSA-N 459.325 3.768 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccccc1 10277324 YVOVZOZUEZEXKX-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 10295522 BFTHAZHCTPPARI-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10328325 CDRVATQTPBZTPO-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB COc1cc(OC)c(C2=CCN(S(=O)(=O)c3ccccc3Br)CC2)c(OC)c1 10672851 YHBGTDTYJFGGKQ-UHFFFAOYSA-N 468.369 3.953 0 40 JHAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 11692250 RNSQJXYRORIMRL-NBGIEHNGSA-N 477.561 3.679 0 40 JHAB biogenic O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccccc1Br 12553872 GQICORUIUODMDV-FQEVSTJZSA-N 458.356 3.668 0 40 JHAB COc1ccc(OCC(=O)NC[C@]2(C)C[C@H](NC(=O)COc3ccc(OC)cc3)CC(C)(C)C2)cc1 12562003 LPXCFQYPADGOET-PIIWDFAUSA-N 498.620 3.979 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1cccc(Br)c1 12786174 YEUCJZPCOZZZRK-RMKNXTFCSA-N 495.395 3.521 0 40 JHAB Nc1nc(CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 12790414 LJMRMVZRYJLPCX-UHFFFAOYSA-N 468.489 3.871 0 40 JHAB CCN(CC)CCOc1ccc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1 12792768 NUMPJNQWHPERIT-DEOSSOPVSA-N 471.598 3.818 0 40 JHAB CCOC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc(C(=O)N(C)C)c1C 12815629 NZDUKMRHFJJMID-MDZDMXLPSA-N 476.551 3.613 0 40 JHAB O=C(CCCc1cccs1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12852762 KVEKAYIRPXGNIO-UHFFFAOYSA-N 456.637 3.592 0 40 JHAB COc1cc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc(OC)c1OC 12861114 XOTXUPSEKUJNJL-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1OC 12896527 BLZCOHBIQAYRBG-RTBURBONSA-N 474.623 3.685 0 40 JHAB CC(C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12931975 AKJHIYFXAJDLMI-LJQANCHMSA-N 455.624 3.632 0 40 JHAB Cn1nc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c2ccccc2c1=O 13100702 GGSURBVALDIWRP-FQEVSTJZSA-N 490.903 3.715 0 40 JHAB Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 13101660 BRFPUVURWNWPEX-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2)C1 13148879 VHZIYWLJDXALCG-QZTJIDSGSA-N 489.663 3.906 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)C12CC3CC(CC(C3)C1)C2 13370254 GRIZILADMSPIJO-UHFFFAOYSA-N 458.609 3.835 0 40 JHAB CCc1ccc([C@@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)cc1 13509148 CHKPQSBZYXKHJN-MHZLTWQESA-N 485.588 3.839 0 40 JHAB CCOC(=O)N1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccc(C(C)(C)C)cc2)CC1 13615084 YAGARZKNDHLMEQ-HEHNFIMWSA-N 453.539 3.649 0 40 JHAB CCN(CC)CN1C(=O)[C@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21 13635329 GVXQCPAKRRRHTN-QHCPKHFHSA-N 453.384 3.966 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 13689435 ZYDJWCHSNJXKHT-ZRIOWSNCSA-N 490.563 3.685 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 13956295 UZHVTLNIDXAXNI-UHFFFAOYSA-N 492.649 3.537 0 40 JHAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)cc(OC)c1OC 14164311 MKQMUBMQPQSAIS-NRFANRHFSA-N 453.495 3.541 0 40 JHAB Cc1c(C(=O)O[C@@H](C(=O)N2CCCCC2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3 14236951 NKVVNANRPMITQM-LJQANCHMSA-N 451.548 3.623 0 40 JHAB CN(c1ccc(OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1)S(=O)(=O)c1ccccc1F 15575286 IFFWELKRKYNNGP-UHFFFAOYSA-N 472.519 3.914 0 40 JHAB COc1cc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(OC)c1OC 15981026 SCOABGAXCZFYOE-UHFFFAOYSA-N 482.986 3.722 0 40 JHAB CCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)ccc1OC(F)F 17102382 UWCTWMHTPHWAHN-MARXPDLDSA-N 460.433 3.617 0 40 JHAB CC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 17167264 HFHGFUWYQQRYPV-LBCJCTBSSA-N 483.543 3.751 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2c(CC)nc3ccccc3c2C)sc(C(N)=O)c1C 18027429 CKIRECAJYAWICV-UHFFFAOYSA-N 483.546 3.547 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCn1c(=O)oc2cc(Cl)ccc21 19199118 QWKDIXBFLSUSEO-UHFFFAOYSA-N 489.956 3.911 0 40 JHAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCCCCC4)cc3)n2N)c1 19352625 WDCPAOMSNFYUNP-UHFFFAOYSA-N 482.610 3.691 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1 19857420 JAQAPQCDGYPHJL-NRFANRHFSA-N 476.042 3.539 0 40 JHAB COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 20462046 FNSBHQFKTBUCEB-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB CCOc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(Br)c1OC 22085275 GNPCWJPQJJDNLX-UHFFFAOYSA-N 477.355 3.543 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1C 22160071 CBKBERYGELISKY-HZPDHXFCSA-N 469.563 3.671 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1Sc1nncn1C 22197294 UWSOWJUOJNPNQR-UHFFFAOYSA-N 469.386 3.928 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1C 22247437 DRPMLNPGXMRLQZ-RUZDIDTESA-N 478.614 3.868 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 22525138 MDEUUUVOULPCAK-WIYYLYMNSA-N 466.987 3.779 0 40 JHAB CCCCOc1ccc(C(=O)[C@@H]([C@H](c2ccccc2)N2CCOCC2)N2CCOCC2)cc1 22580858 SNGHKPGBEIVJPH-IZZNHLLZSA-N 452.595 3.823 0 40 JHAB Cc1cc(O)c([C@H](c2cccc(F)c2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 22697990 UAYPGSYUSOTNKH-MHZLTWQESA-N 485.563 3.751 0 40 JHAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22912789 KXXCKOWWJASKJT-MSOLQXFVSA-N 462.516 3.527 0 40 JHAB CCOC(=O)c1csc(NC(=O)C2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)n1 23143245 ALGYVBQUQOVZAW-UHFFFAOYSA-N 455.515 3.771 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(Cc2ccccc2F)CC1 23936618 WTCYZILRRPKXQE-UHFFFAOYSA-N 495.620 3.724 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(C)c3ncccc23)C(C)C)c1 24762700 OPEJQLGUICMZKR-HSZRJFAPSA-N 496.633 3.967 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 32810604 VXRPTOGCWOOAKS-DHIUTWEWSA-N 465.594 3.621 0 40 JHAB O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1 32913513 WKIUMQJFIGONMK-UHFFFAOYSA-N 484.387 3.856 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=S)NC[C@H]1CCCO1)CC2 35314863 PNQHOWTYWQRNTM-CLOONOSVSA-N 493.629 3.855 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(F)cc4)nc23)cc1 40484896 YEQVSHOUZXQHPI-UHFFFAOYSA-N 470.460 3.881 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCCC4)cc3)CC2)cc1 44875170 NUNIQYKNIDXCIJ-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB COc1ccc(OC)c2[nH]c(C(=O)N3CCN(C(=O)CCCc4c[nH]c5ccccc45)CC3)cc12 44921324 GNRQKZQDBJOBDP-UHFFFAOYSA-N 474.561 3.974 0 40 JHAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 52569886 SCJHZTLZKCNKEN-QHCPKHFHSA-N 474.989 3.716 0 40 JHAB CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@H]2C3 53006601 KYKUTNUWXQVSSU-WIWHYGFKSA-N 477.605 3.825 0 40 JHAB biogenic O=C(COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCc1ccccn1 58066702 ZKYDSFGUOHVCJQ-MHZLTWQESA-N 479.024 3.775 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3C)Oc3cc(C)ccc32)cc1 64986346 MPSKQWUGEXFSRO-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB COC(=O)c1nc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)sc1CCc1ccccc1 72403273 PHMOFMVHZVADTQ-UHFFFAOYSA-N 468.560 3.653 0 40 JHAB CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)c(Br)c2)C[C@H]1C(=O)O 95080819 AUVACLVOJXROOH-ZDUSSCGKSA-N 453.255 3.978 0 40 JHAB COc1cc(OC)c([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1OC 96117031 YEMVKNLCTISTPG-BLVKFPJESA-N 463.556 3.519 0 40 JHAB COC(=O)COc1c(OC)cccc1[C@@H]1SC(C)=Nc2c1c(=O)[nH]n2[C@H]1CCOC(C)(C)C1 96117795 HOEXTDYTFDXWPL-XOBRGWDASA-N 475.567 3.753 0 40 JHAB C[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223167412 OCPSWRQNCMFRKS-AWEZNQCLSA-N 451.386 3.581 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)c1ccc2c(c1)OCCO2 223321878 ZCZJPXBIHYYSNN-SFHVURJKSA-N 490.622 3.932 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c(OC)c1OC 224095307 ZOEROEZNOBKCPR-UHFFFAOYSA-N 485.002 3.537 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224289210 XXAKVBPNJMQDTM-JOCHJYFZSA-N 494.057 3.612 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224343775 UIKFGPIHFYMQDW-JOCHJYFZSA-N 494.057 3.830 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)cc2)c1 224852747 JCPJROBZVMLXAW-UHFFFAOYSA-N 496.585 3.673 0 40 JHAB CCS(=O)(=O)N(C)c1cccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)c1 225966239 APPZBUGMQSSXPL-UHFFFAOYSA-N 460.987 3.906 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC3(CC2)C[C@@H](Oc2ccccc2)CO3)c1 257203385 APUCCBXAIIHILX-XMMPIXPASA-N 464.562 3.531 0 40 JHAB COC(C)(C)C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1 257213723 CIUUTGVQUCHRQJ-PXNSSMCTSA-N 481.431 3.873 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)cc1NCc1ccccn1 257235647 GYTJAVAHKJOFRJ-OAQYLSRUSA-N 455.562 3.981 0 40 JHAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1 257264204 LTIMNKMEBKVCFT-UHFFFAOYSA-N 489.012 3.638 0 40 JHAB Cc1nccn1Cc1ccccc1C(=O)N1CCN(C(=O)CC(C)C)C[C@H](Cc2ccccn2)C1 257275233 NOLYMCOQQBWNHA-QHCPKHFHSA-N 473.621 3.824 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260911855 QTRQXCRAZPCGJV-LJQANCHMSA-N 494.057 3.604 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 408559882 NFBISEGBGTZUKW-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 408598030 YYDUEGKGBYJLKI-QPJJXVBHSA-N 488.053 3.598 0 40 JHAB O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408603406 JPZAWXYGZMAEBM-LJQANCHMSA-N 464.374 3.594 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)cc3)C2)cc1Cl 408636024 ORYBNPKRRQUWTO-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408641541 CPZOHZURCXTAJP-PEYKTXOXSA-N 450.922 3.920 0 40 JHAB CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O 409188063 FPBWQADNVQGFNH-OQLLNIDSSA-N 452.223 3.532 0 40 JHAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 409355820 LOJVCDDUJTXHSG-UHFFFAOYSA-N 478.603 3.908 0 40 JHAB CC(=O)Nc1cccc(Cn2c(C(=O)Nc3ccccn3)nnc2N2C[C@@H](C)CC(C)(C)C2)c1 1508296671 APAXAGYIBHGCIP-KRWDZBQOSA-N 461.570 3.805 0 40 JHAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N(CCO)Cc3ccccc3)cc2C1 1848441827 IDZLCGZWGPRCFE-UHFFFAOYSA-N 495.664 3.530 0 40 JHAB COc1ccc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2cccnc2)cn1 2037946867 JUICXKKACOCMGA-FTJBHMTQSA-N 499.615 3.917 0 40 JHAB COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1Cl 2118130 IIIXZBYLPTUVOB-QGZVFWFLSA-N 464.301 3.771 0 40 JHAB biogenic O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Nc1ncc(Cl)cc1Cl 3261032 VKWFZCPTQKQRSG-IBGZPJMESA-N 472.328 3.911 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O[C@@H](C)C(=O)NCc3ccccc3)cc2)cc1 3419539 KXQLMAVYIDELFR-DMVFFGLYSA-N 494.569 3.757 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(C)cc2)cc1 3431291 DPNFHWSVVGSPLD-UHFFFAOYSA-N 468.531 3.990 0 40 JHAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 3439431 DZHPFJMPUPYERK-SFHVURJKSA-N 477.936 3.802 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N(C)C)cc1OC 3444745 WXVZZIZPFQIXOO-HSZRJFAPSA-N 497.617 3.562 0 40 JHAB COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1 4236440 KUIDKPYDCODHKA-RBUKOAKNSA-N 488.544 3.526 0 40 JHAB biogenic,in-vitro CC(C)CCNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(C2CCCCC2)cc1 6133992 OFJITTROELXJLV-UHFFFAOYSA-N 471.627 3.681 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O 6195340 IQOFZEJFAONCOB-UHFFFAOYSA-N 483.590 3.569 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O 6600204 DEJJIGBDDAEVQM-UHFFFAOYSA-N 454.552 3.512 0 40 JHAB O=C1C[C@@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1cccc2ccccc12 8694551 YCHDFFNZDLBVEQ-HXUWFJFHSA-N 458.547 3.524 0 40 JHAB O=C(Nc1ccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1)c1ccco1 8849403 YZKJHUDPAHIUST-HSZRJFAPSA-N 459.502 3.952 0 40 JHAB Cc1sc2ncn(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)c(=O)c2c1-c1ccc(F)cc1 9043968 HDHVXALTHQZJGP-UHFFFAOYSA-N 463.490 3.811 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1nc(-c2ccccc2)oc1C 9128372 OKAGEVVEBNSJPJ-UHFFFAOYSA-N 497.573 3.929 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)C2=O)cc1 9222107 YXKPFNCSQHHKLV-AREMUKBSSA-N 465.550 3.806 0 40 JHAB CSc1ncc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)n1-c1ccccc1 9255224 OUEKQVMMXRLORF-UHFFFAOYSA-N 479.606 3.520 0 40 JHAB COc1cc(C(=O)OCC(=O)N2CCCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9385223 ZTWYYUSZRVPKKL-UHFFFAOYSA-N 480.439 3.511 0 40 JHAB NC(=O)C1CCN(CCOc2ccc(-c3n[nH]cc3-c3ccc(Br)cc3)c(O)c2)CC1 9410859 KQBGXVCMFQDHMH-UHFFFAOYSA-N 485.382 3.788 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1 9427412 KKCNEYWUAHSTLK-UHFFFAOYSA-N 498.026 3.794 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1 9468273 HSAYIWXNHBVDOC-PXNSSMCTSA-N 492.041 3.596 0 40 JHAB CSCc1c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)oc2ccccc12 9492380 RITGGJLOSXKMTP-UHFFFAOYSA-N 460.577 3.877 0 40 JHAB Cc1ccc2sc(N(CCN(C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc2c1C 9505645 IRFMADAFIKCWTQ-QGZVFWFLSA-N 492.692 3.723 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9512382 ILAMYDGLFKWLIV-UHFFFAOYSA-N 462.015 3.697 0 40 JHAB C[C@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9519157 XQIZDBDWBIIDRD-AWEZNQCLSA-N 459.953 3.526 0 40 JHAB Cc1ccccc1CNC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 9684917 ZPKFFVLAOVPHIH-OAQYLSRUSA-N 464.591 3.738 0 40 JHAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O 9834938 GQXWCRRUMVXXPR-XMMPIXPASA-N 456.493 3.751 0 40 JHAB CCOC(=O)C1=C(CSc2nnc3sc4ccccc4n23)NC(=O)N[C@H]1c1ccccc1 9956216 JBJBPLVENHECNM-SFHVURJKSA-N 465.560 3.907 0 40 JHAB CC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)CC1 9967557 FCBGSODMFGPGAD-UHFFFAOYSA-N 495.008 3.852 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1Cl 10328274 OZGIBLLBCHRFRB-MRXNPFEDSA-N 471.044 3.861 0 40 JHAB O=C(O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 10693766 HHFAZNGERRFBLA-UHFFFAOYSA-N 471.362 3.872 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CCc1ccc2c(c1)OCO2 10741771 BZKFCVXQRNFHNQ-UHFFFAOYSA-N 484.530 3.805 0 40 JHAB CSc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 10895172 WYJDXALAYGHOPK-KRWDZBQOSA-N 455.399 3.963 0 40 JHAB O=C(OCc1cc2c(cc1Br)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1 11246082 MTNKJZLJDZDIDZ-UHFFFAOYSA-N 478.314 3.955 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 11916433 UHQLKALJPUWNQF-HXUWFJFHSA-N 454.548 3.878 0 40 JHAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 12437706 CNXIAAHLWLABBN-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1 12477095 KJPCATCIIUHKHW-IBGZPJMESA-N 483.569 3.575 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N(C)Cc2nc3ccccc3s2)nnc1N1CCOCC1 12543942 NRXNLXFAVZOLHY-UHFFFAOYSA-N 494.646 3.773 0 40 JHAB COCCCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccccc1Cl 12691657 NNWACDQXORVFEK-UHFFFAOYSA-N 465.988 3.526 0 40 JHAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12697217 RFOJYNZQGYJJIB-UHFFFAOYSA-N 479.986 3.678 0 40 JHAB C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12733723 XWPACQPIGNODDM-ZDUSSCGKSA-N 493.960 3.768 0 40 JHAB C[C@H](OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccc(Cl)cc1)C(=O)NC(N)=O 12869407 RVEVRILUYFKTED-AWEZNQCLSA-N 477.908 3.540 0 40 JHAB COCCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12892844 MRZALRYTJAMFMC-UHFFFAOYSA-N 490.569 3.843 0 40 JHAB O=C(CN1CCC[C@@H](C(=O)Nc2ccccc2)C1)Nc1ccccc1I 12975598 GXCKUXOLOJAOBG-OAHLLOKOSA-N 463.319 3.580 0 40 JHAB COc1ccc(Cn2nnnc2S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 13163271 KGYSKMYMYWIAQP-IBGZPJMESA-N 471.970 3.697 0 40 JHAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 13163896 QIBPENKJJYTARJ-NFBKMPQASA-N 455.486 3.699 0 40 JHAB CCCN1C(=O)/C(=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)c2cc(Br)ccc21 13513128 ILDSJQSQYMXXHB-ZCXUNETKSA-N 481.375 3.563 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)c(OC)c1 13567512 UYXDMBZYSRAMGQ-QGZVFWFLSA-N 455.511 3.703 0 40 JHAB CC1(C)Cc2c(sc3c2c2nc(-c4cccnc4)nn2c(=O)n3CC(=O)c2ccccc2)CO1 13692840 YNOCBQLQHVNQSD-UHFFFAOYSA-N 471.542 3.902 0 40 JHAB COc1cc(C(=O)NCC(C)(C)N2CCOCC2)cc(Br)c1OCc1ccccc1 14071383 HXAPAPJMFBJSFD-UHFFFAOYSA-N 477.399 3.877 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1cccnc1 14094966 JRWPXQUYKILUJF-MRXNPFEDSA-N 455.967 3.973 0 40 JHAB CCn1c(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)nnc1N1CCOCC1 14129516 VGNLBKHRPOEHHF-UHFFFAOYSA-N 498.678 3.795 0 40 JHAB Cc1nnc(SCC(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)n1Cc1ccccc1 14170607 XBFCHXYOVMKARQ-QFIPXVFZSA-N 477.634 3.831 0 40 JHAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 14242007 SBJQBSSIDKWIIK-DEOSSOPVSA-N 471.479 3.695 0 40 JHAB O=C(O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1Cl 14269158 MKNLLYIHZLHEAS-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1c(C)cccc1C 15019830 LIWVLLBZIPVLET-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)[C@H]1Cc2ccccc2O1 15608226 XGCROZOWBMKTFA-XMMPIXPASA-N 498.532 3.581 0 40 JHAB CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)c12 16020974 VJKBHOKUXHHXCU-HSZRJFAPSA-N 457.548 3.881 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cc(OC)cc(OC)c5)no4)ccn3n2)cc1 16842696 NLYHTKJCWCLAHF-UHFFFAOYSA-N 473.489 3.677 0 40 JHAB O=C(NCc1ccccc1Cl)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16845549 SEBLOXORBTUWRC-UHFFFAOYSA-N 476.023 3.842 0 40 JHAB CCc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2cccc(F)c2)cc1 18703828 WDMRQTYDDQNQPF-AREMUKBSSA-N 497.592 3.873 0 40 JHAB C[C@H]1Oc2ccc(-c3csc(NC(=O)CCCN4C(=O)c5ccccc5C4=O)n3)cc2N(C)C1=O 19796698 ZWIMESXXOPDLME-CQSZACIVSA-N 490.541 3.569 0 40 JHAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 20107611 AKFVHZNHKRJPTA-NRFANRHFSA-N 462.568 3.675 0 40 JHAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)COc3ccccc3F)cc(=O)n21 21797544 GVLULVLBYYXCAK-UHFFFAOYSA-N 481.553 3.996 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1Cl 22246717 RGGBGSMVGMUYGQ-QFIPXVFZSA-N 472.994 3.897 0 40 JHAB COc1cc(C(=O)NCCCOC(C)C)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22254148 YKBVQIUOUMHPTI-UHFFFAOYSA-N 499.029 3.868 0 40 JHAB CCOc1ccc(-c2nnc(S)n2CC(=O)NC[C@@H](c2ccccc2)N(CC)CC)cc1 22752407 NBYNQCOKFDBLEH-NRFANRHFSA-N 453.612 3.832 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)CN2CCN(Cc3ccc(Br)s3)CC2)c1 22934965 MSLNEFASYSDAPX-UHFFFAOYSA-N 493.471 3.749 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(Cc3ccccc3)CC2)c1-c1ccccc1 22998035 YXFROOGTASXJQI-UHFFFAOYSA-N 459.546 3.694 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 24607258 ICXRIOZGABOHHN-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613156 OPNDLWSWDVFKNF-QGZVFWFLSA-N 475.586 3.535 0 40 JHAB CC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCN(Cc4cc(=O)n5ccccc5n4)CC3)cc2C1 24970728 VOCCBWNYZBVSFM-LJQANCHMSA-N 464.635 3.865 0 40 JHAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(Cl)c(Cl)c4)sc3nc2=O)cc1 26779378 AOZMRLWZNFQXRF-XDHOZWIPSA-N 474.369 3.745 0 40 JHAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 30851974 ANPNMEMOEBEDAX-UHFFFAOYSA-N 462.587 3.515 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1 32889142 WIOFIABTEGPGRE-OAQYLSRUSA-N 467.522 3.711 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3coc4cc(OC)ccc34)C2=O)cc1 35334780 XNVWKHXZAKABSK-SRZZPIQSSA-N 466.515 3.845 0 40 JHAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCO3)C(c1ccccc1)=N2 35373015 BBZRLADJVJEQIO-UHFFFAOYSA-N 450.564 3.800 0 40 JHAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)N1CCCC[C@H]1C 36398861 SIDXGGDUWATCNY-WZONZLPQSA-N 482.606 3.511 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2ccccc2c1 38489304 ADZQHCHRKZFGFE-UHFFFAOYSA-N 472.526 3.986 0 40 JHAB CCCC(=O)Nc1nc2ccc(NS(=O)(=O)c3cc(OC)c(OC)cc3F)cc2s1 40146650 UJWKTDOKJXJCNH-UHFFFAOYSA-N 453.517 3.992 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O)NCc1ccccc1Br 49002491 AUWFQEPCOMYYGV-UHFFFAOYSA-N 483.297 3.783 0 40 JHAB Cc1c(C(=O)Nc2ccc(F)cc2F)nnn1CC(=O)Nc1ccccc1Br 67322408 JCBSXULSYWWGQG-UHFFFAOYSA-N 450.243 3.518 0 40 JHAB COc1ccc(CC(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1OC 72341515 KQZVQIPCOBFVNK-OAQYLSRUSA-N 461.566 3.836 0 40 JHAB COC(=O)COc1c(OC)cccc1[C@@H]1SC(C)=Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1 96117794 HOEXTDYTFDXWPL-VLIAUNLRSA-N 475.567 3.753 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 107658258 HCROMARTKWSFTR-NVMNQCDNSA-N 476.457 3.582 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1 138869068 AQKDIOYVCGYVDN-INIZCTEOSA-N 489.366 3.999 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1N1CCCC1=O 216324183 XBOHRTIBNULYLF-UHFFFAOYSA-N 467.513 3.652 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223597418 VWFOPILCJFORCA-QHCPKHFHSA-N 463.578 3.787 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCC3)s2)c1 223936838 MEZXUUAPQFFFJJ-UHFFFAOYSA-N 485.591 3.526 0 40 JHAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 224078540 MSOYZOBPRXNQPQ-FQEVSTJZSA-N 493.629 3.725 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224154368 YNUJPRHFSWXCGS-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB CC(C)Oc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225658293 ZNCKOMVVEIHXJV-UHFFFAOYSA-N 466.972 3.710 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226010512 XSNCATLQCXFICL-UHFFFAOYSA-N 498.601 3.562 0 40 JHAB CC1=C[C@H]2[C@@H]3[C@@H]4C(=C(C)[C@@H]3[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@](C)(O)[C@H]23)[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@]4(C)O 253591332 PZHWYURJZAPXAN-ILVIRYLBSA-N 496.644 3.802 0 40 JHAB biogenic CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H]3[C@H](C)C(=O)C[C@H](c5ccco5)N3C(=O)[C@H]24)cc1 257361249 RWISOSJGNMQOPH-IPYYIQFSSA-N 460.530 3.842 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1cccc3ccccc13)O2 260928697 KMVZASXEDOULAG-XMMPIXPASA-N 482.602 3.860 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 408652278 GDXPPSHYEKCQPX-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 408682394 YAYDVQSAEFYCPS-UHFFFAOYSA-N 489.663 3.978 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OC(C)C 409199367 CNLDVOUJURQUCS-RQZCQDPDSA-N 461.877 3.806 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4nc(O)ccc43)CC2)c1C 514773995 OPDCHNVARKMIHH-QFIPXVFZSA-N 471.623 3.615 0 40 JHAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585287637 PTCCMVITWNMTES-MKYKQAKUSA-N 480.649 3.666 0 40 JHAB Cc1nc(CC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)cs1 643561326 FSOOWPGSBSYYLE-VWLOTQADSA-N 455.624 3.867 0 40 JHAB CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)N[C@@H](C)[C@@H]2CN(C)CCO2)ccc1Cl 1667501701 XCHWVZLCMBNETD-JTSKRJEESA-N 458.990 3.843 0 40 JHAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12 926381 VRVYEGVTGFZOFC-UHFFFAOYSA-N 494.555 3.802 0 40 JHAB COc1ccc(CCNC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 2403890 JSGRXJYFBSARQY-UHFFFAOYSA-N 495.539 3.925 0 40 JHAB Cc1c(NC(=O)COC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C 2629063 OIMWRIQXFHJZNT-UHFFFAOYSA-N 474.542 3.986 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 3401190 MEHKOIHFGAWXBG-JCQPUDPBSA-N 473.551 3.932 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 3440435 BWTLWVVPAHFGCY-LJQANCHMSA-N 483.524 3.899 0 40 JHAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@H](C(=O)O)C(C)C)nc2ccccc2c1=O 3448089 ZMMFCKDOXVCESW-FQEVSTJZSA-N 489.981 3.674 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCCCCC1)OCO3 6445224 RRLBKDYNDGSMAO-JOCHJYFZSA-N 450.543 3.714 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1 6530433 HCLWDGRSZAXPQB-UHFFFAOYSA-N 466.563 3.566 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)c2nnn(Cc3cc(Br)ccc3OC)c2N)c1 8597973 RIKCAMUPEYNNGM-UHFFFAOYSA-N 490.358 3.729 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCCn1cnc2ccccc21 8707874 ZDZLEZAPEDQBHI-UHFFFAOYSA-N 490.585 3.616 0 40 JHAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1)c1ccc(Br)cc1 8722283 PYOJHEVOCQJDAK-UOVSXCDZSA-N 488.378 3.765 0 40 JHAB CCCn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O 8761873 ZHQDYMQQFLTAOW-KRWDZBQOSA-N 498.070 3.510 0 40 JHAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 8867775 HSLXJVVCOMNJPL-NRFANRHFSA-N 453.491 3.791 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1 9234593 JNXVSLQDDRMALP-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 9244843 ZPXRLQDHRKLLOM-UHFFFAOYSA-N 459.593 3.756 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2ncccn2)c1C(=O)N1CCOCC1 9257095 QOICYQOPNVMPLT-UHFFFAOYSA-N 454.577 3.717 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cn1 9376472 ZQLPDTJTAPECOJ-AWEZNQCLSA-N 466.588 3.993 0 40 JHAB C[C@@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc2c(c1)CCCC2 9413769 JGQBERPKQBKAKZ-GOSISDBHSA-N 497.617 3.525 0 40 JHAB CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccccc1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]12 9424635 NPDTVDAOPGSISW-PWRODBHTSA-N 460.530 3.981 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427766 RMYSAEGPTGHWBK-UHFFFAOYSA-N 492.513 3.585 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c1 9465156 RUCDRPIDUMRXIQ-UHFFFAOYSA-N 466.968 3.858 0 40 JHAB CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519809 LGTAHGKOZPFWEZ-UHFFFAOYSA-N 497.617 3.855 0 40 JHAB CC(C)(C)NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1 9526179 WXISWCUZUGAJLH-UHFFFAOYSA-N 457.987 3.858 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1cccc(-n2cnnn2)c1 9590981 NYZARSKPSXIMBB-HNNXBMFYSA-N 491.529 3.752 0 40 JHAB O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 9631767 WUQVGKHUDWDCHS-UHFFFAOYSA-N 460.449 3.733 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cc1F 9665988 YGRZAKBUAXXDFN-UHFFFAOYSA-N 468.934 3.839 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 9747977 OVLXIRWOHCBHLQ-LJQANCHMSA-N 478.014 3.645 0 40 JHAB CCC[C@@H](CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl 11342698 SAYWFCUPLRADOD-ZDUSSCGKSA-N 455.363 3.838 0 40 JHAB C[C@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1ncccn1 11431923 SFAUMCCFJAARIE-HNAYVOBHSA-N 452.898 3.562 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)sc2c1CCCC2 11990958 MSMPIRUKWPMDCS-UHFFFAOYSA-N 470.576 3.680 0 40 JHAB C[C@@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 12179439 VGBRIQZRJWMSQM-KRGUIMPISA-N 484.618 3.565 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCCc1ccc(Cl)cc1 12415347 KCLZQDOLPGQVNA-UHFFFAOYSA-N 487.000 3.984 0 40 JHAB CCn1c(CNc2cc(C(=O)OC)ccc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12601878 JHSKNNLILQMRJS-UHFFFAOYSA-N 474.558 3.769 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)c2)cc1 12660892 OGBWMVVLEPKSGR-RTBURBONSA-N 458.580 3.766 0 40 JHAB CCOc1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 12752947 RBBOEPMPYWDUAC-MRXNPFEDSA-N 454.552 3.628 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)ccc2Cl)C1 12789462 SHOJSNDLNXSAJK-IIBYNOLFSA-N 482.021 3.932 0 40 JHAB CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccc(Cl)c1 12795469 BRAMZGDFUDPVCD-IBGZPJMESA-N 491.038 3.931 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1csc(COc2ccc(F)cc2)n1 12805214 SRANPRKYWIYNJZ-IBGZPJMESA-N 478.615 3.666 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13114259 DAWCBTIERTZEBS-UHFFFAOYSA-N 452.580 3.709 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N[C@]3(C)CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 13115297 XUZVXSWALHTMIS-XMMPIXPASA-N 482.631 3.608 0 40 JHAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13127983 JKEJICUHMGKDIE-INIZCTEOSA-N 458.565 3.970 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 13149056 NYBKHQXCKIUBDA-UHFFFAOYSA-N 495.395 3.728 0 40 JHAB CCN(CC)C(=O)CCCCCNC(=S)C(=S)NCCCCCC(=O)N(CC)CC 13301379 PWDIHXYIMAZIDA-UHFFFAOYSA-N 458.738 3.678 0 40 JHAB CC(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1 13501440 VWHTVQSRKOHEOP-RUZDIDTESA-N 478.524 3.944 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501598 QKIMLJRADIQQMR-UHFFFAOYSA-N 450.564 3.774 0 40 JHAB CCOc1ccc(N(CC(=O)N2CCC[C@@H](C)C2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13632397 GQZYTDNBXXBDIG-GOSISDBHSA-N 476.595 3.556 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)Nc3nc(CN4C[C@@H](C)C[C@H](C)C4)cs3)c(C)n2n1 14529400 KOSUZZMMLKKSAO-KBPBESRZSA-N 473.672 3.969 0 40 JHAB COc1cc2c(=O)n(-c3ccccc3)c(=O)n(CC(=O)c3ccc(Cl)cc3)c2cc1OC 14607135 GEBXZAYEZGDMBJ-UHFFFAOYSA-N 450.878 3.706 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 15971596 RBIAMICMBOBXAV-ANARSLNQSA-N 476.536 3.644 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 15971752 PJTALRNXCZCXBX-YDXRHMNESA-N 490.563 3.952 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 16479525 NNTZDRWDMFSDNT-UHFFFAOYSA-N 484.021 3.880 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(Cc4ccccc4)CC3)cs2)cc1 16848580 MNIIPWPNMSUULF-UHFFFAOYSA-N 484.647 3.529 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1cccc2ccccc12 18039865 QOBXSXMLRQMASY-CVGPFBNFSA-N 458.539 3.853 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(F)cc2)cc1 19898449 QYLJISFSNRNTPR-QFIPXVFZSA-N 463.465 3.596 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)[C@H]1CC=CC[C@H]1C(=O)O 19923711 LXLJYIUZMHGZAJ-VQTJNVASSA-N 467.953 3.908 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 20006775 WVVOUZGCRGHNKB-QFIPXVFZSA-N 452.576 3.518 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235772 GTNZBWNGLYAQHK-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1 22233718 BEIPKIXDLUKDQG-UHFFFAOYSA-N 468.550 3.756 0 40 JHAB O=C1CCc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)ccc2N1 23323965 NGNFWZKJRMOSNK-UHFFFAOYSA-N 491.978 3.826 0 40 JHAB COc1cc(C)c(CN2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1OC 23817917 DUXUWXIBOWLATF-UHFFFAOYSA-N 480.609 3.601 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCC(C)CC1 26118727 MDAVEVJMODYBIQ-UHFFFAOYSA-N 491.654 3.931 0 40 JHAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)Nc1cccc(Cl)c1 32640184 JFDLBFSWZVVUCH-DLBZAZTESA-N 470.403 3.707 0 40 JHAB CCOc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 33659350 WWZMVWQODYYXLG-AUWJEWJLSA-N 483.702 3.974 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1-c1noc(C(C)(C)C)n1 35476573 LLMOCANMOOOBNK-UHFFFAOYSA-N 470.595 3.549 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)cc1S(=O)(=O)N1CCCC[C@H]1C 36435378 FJPBFJPALLXJHA-SJORKVTESA-N 492.569 3.890 0 40 JHAB Cc1cc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br 44849712 OBMWGJLHGSMHRI-UHFFFAOYSA-N 459.793 3.836 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1 44872230 IJVQQXXRMTXUKN-UHFFFAOYSA-N 485.650 3.642 0 40 JHAB CCN(C(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O)c1ccccc1 57503451 ZWRUPAPWOVDIAZ-UHFFFAOYSA-N 454.490 3.575 0 40 JHAB C[C@@H]1Cc2cc(-c3csc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc2N1S(C)(=O)=O 58161030 ZCYLCOIDTSDWIU-OAHLLOKOSA-N 478.640 3.578 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)Oc3ccc(C[C@H]4COC(=O)N4)cc3)cc2C1=O 58162741 CSXLHFPHIBOIDN-SFHVURJKSA-N 456.454 3.666 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67204993 YOXPVTQVDMNBRK-XMMPIXPASA-N 483.012 3.950 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O 67208524 DVGDYGRXQIZCRO-LJQANCHMSA-N 451.530 3.849 0 40 JHAB CCOC(Cn1cc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nn1)OCC 68806257 NBXMUYBGKUTKJO-UHFFFAOYSA-N 499.562 3.503 0 40 JHAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1 69929336 PHJMTHLAEKZDNA-AWEZNQCLSA-N 451.893 3.834 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3C)c2C)c1 71327339 SQRYDAAEXONXJQ-UHFFFAOYSA-N 455.902 3.616 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@@H](C)Oc4ccc5c(c4)OCO5)C3)cc2n1 72341289 ORNLWOYGVYMVDQ-ZIAGYGMSSA-N 476.455 3.823 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)c1ccc(Br)cc1 100550331 NIVFBFHACHPWMA-LRGYGIHKSA-N 480.314 3.800 0 40 JHAB COc1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1 100619859 RHQXTCPJTIAMAT-RKOMNEFPSA-N 461.360 3.992 0 40 JHAB CCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Cl)cc4)CC3)C2=O)cc1 100749963 HJPXCSRSCQXCKE-HSZRJFAPSA-N 455.986 3.969 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c12 105871767 LMOLLCBGVUMUMD-DKEKNDPOSA-N 456.612 3.531 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222876996 LDBZTENKYFDBPL-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223109801 CZDRURKVSLBAGV-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223143458 NOTSIMAKHDXZMP-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1C[C@@H]1CCCO1 223328653 QCVWROIBRBTJPB-JJEOQYAHSA-N 462.575 3.810 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223783550 SOWWDESIPCBXAZ-RZUBCFFCSA-N 488.028 3.705 0 40 JHAB CCCc1ccc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 223869735 HKWROZZFWRCJNM-UHFFFAOYSA-N 483.428 3.671 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2)c1C 223932091 DMWAHZLIHQWLAT-UHFFFAOYSA-N 492.026 3.572 0 40 JHAB Cc1cccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1C 223953880 LLTBJPOBGRMFKE-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 224282554 JSSDELMNOKCKEY-LBPRGKRZSA-N 496.998 3.669 0 40 JHAB CCOc1ccc(-c2cnc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1 224861384 WKQWTEGVMLIRNZ-UHFFFAOYSA-N 463.534 3.746 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc21 225041709 HOFWBHCMKVHOEE-UHFFFAOYSA-N 465.984 3.680 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225567173 CFBOSZGXHXAIOP-WMZHIEFXSA-N 491.629 3.622 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(Cl)cc4)no3)ccc21 225719374 OIPWTRGPPQADBI-UHFFFAOYSA-N 464.956 3.826 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CN(CC)S(=O)(=O)c1ccc(OC)cc1 226073551 VGCSASFJBXUFJL-UHFFFAOYSA-N 469.401 3.978 0 40 JHAB CCOC(=O)C1=C(N)N(Cc2ccc(OC)cc2)C2=C(CCCC2)[C@]12C(=O)Nc1ccccc12 226760566 AWYRSJURAUKNPL-MHZLTWQESA-N 459.546 3.962 0 40 JHAB Cc1ccc(N2C[C@@]3(CCCN(C(=O)c4ccc(-n5nc(C)cc5C)nc4)CC3)OCC2=O)cc1 257241929 IAGOXDSELCLENA-MHZLTWQESA-N 473.577 3.621 0 40 JHAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)C3CCN(Cc4cccnc4)CC3)[C@H]1CCCC(=O)N2 257290034 QBGXICUELKDRBV-QQNWGBJXSA-N 460.622 3.565 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H]1c1ccnc(-c2ccccc2)n1 257330422 XOHZUZMOKAVYNX-XMMPIXPASA-N 458.562 3.832 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 260779042 IWBCGVUNHSPYBG-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(OC)cc2)cc2cc(Br)ccc21 408580492 QYRVHXWGAUMTOJ-ZDUSSCGKSA-N 487.354 3.650 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1cccc(C(F)(F)F)c1 408587786 CFUZQUCOKAMVQW-GOSISDBHSA-N 486.512 3.513 0 40 JHAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)c1 408614627 FOCFUYJTRKWLHZ-LJQANCHMSA-N 461.518 3.583 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c(C)c1 408620433 JQGJENWAAJEMSB-UHFFFAOYSA-N 484.530 3.852 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408660185 LJVKYAKDDIDKSK-SUSMOJJHSA-N 472.541 3.743 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1 408661228 DZKRNKGBOKKYOS-UHFFFAOYSA-N 454.523 3.889 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409052831 INQXRJZAXYHXHB-AGCKMMHDSA-O 482.919 3.512 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409157819 RXXZHCNVNPDBSE-OAQYLSRUSA-N 495.605 3.943 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)OC 409165711 AZMKNHXYNJQNBX-UDWIEESQSA-N 484.530 3.621 0 40 JHAB CCCn1ccc(C(=O)N2CCCN(C)CCCN(C(=O)CC)c3cc(F)c(F)cc3C2)n1 643581404 PWJUFRCSFQQIFM-UHFFFAOYSA-N 461.557 3.682 0 40 JHAB Cc1ccccc1CN1CCC2(CCCCOCCCNC(=O)[C@H](CC(C)C)NC2=O)CC1 643581429 BGLFCWBVHFLCLR-DEOSSOPVSA-N 457.659 3.815 0 40 JHAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCOCC1 2037905500 QWGKKHDHUYFYNT-VWLOTQADSA-N 456.970 3.890 0 40 JHAB O=C(COc1ccccc1Cl)N[C@@H]1CCCC[C@H]1NC(=O)COc1ccccc1Cl 675200 XULTUCAHXJPZEN-QZTJIDSGSA-N 451.350 3.995 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)OCc3ccccc3)o2)cc1 922260 ZWGDVCUWKIQXEC-UHFFFAOYSA-N 461.565 3.603 0 40 JHAB CCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3I)cc2oc1=O 1907147 YYGXHHQDGQSNIA-UHFFFAOYSA-N 477.254 3.757 0 40 JHAB biogenic,in-vitro Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1C 2095752 IXBLIGMTJLJYAR-CUYJMHBOSA-N 484.600 3.844 0 40 JHAB biogenic O=C(CSc1nnc(-c2cccs2)o1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 2622799 SYWKYDLMCLEJBA-UHFFFAOYSA-N 464.594 3.704 0 40 JHAB O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3236594 ONGAQSBDGHWTHY-UHFFFAOYSA-N 488.997 3.689 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccccc2I)c(C)n1C[C@@H]1CCCO1 3537763 GVKXLDNGRSAUCT-HNNXBMFYSA-N 467.303 3.928 0 40 JHAB Cc1noc(C)c1C(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]12 4259127 VTEMNRFURHDZNH-KKSHJYNMSA-N 479.489 3.597 0 40 JHAB biogenic,in-vitro Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSC(=S)N3CCCCC3)cc2)c1C 5941589 JZEMWRNENOHFDF-UHFFFAOYSA-N 468.626 3.535 0 40 JHAB CC1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)CC1 6148974 LBDKLTYXYHQQRW-HSZRJFAPSA-N 464.570 3.612 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1 8720551 YVDWKEHBZNZAOD-UHFFFAOYSA-N 455.624 3.632 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(Cl)c4)cc3)nn12 8832751 UUNXEUUUKAOILA-UHFFFAOYSA-N 487.010 3.882 0 40 JHAB CCOc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2c1S(=O)(=O)N1CCCCC1 8834401 BBTWTSKNQDETMP-UHFFFAOYSA-N 466.625 3.588 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N1CCC[C@@H]1C(=O)OC 8917935 CCQRSWKCKXJMMB-RDTXWAMCSA-N 470.547 3.719 0 40 JHAB biogenic CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(O)c(I)c2)N3)C1 8927634 RESSDAKJRJIRIP-OAHLLOKOSA-N 455.321 3.865 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9122283 JTHFYINJUVSTJX-WSOYEBOPSA-N 465.509 3.765 0 40 JHAB COc1ccc(CNc2nc(-c3cccnc3)nn2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9288895 GZPWYNPKWBGPNQ-UHFFFAOYSA-N 485.953 3.860 0 40 JHAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(OCC)cc1 9307565 ARBHWWNPMTZAJR-UHFFFAOYSA-N 474.970 3.758 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN(C)C)cc3)c2)cc1 9315020 LVXKIPFFMQEVAB-UHFFFAOYSA-N 467.591 3.512 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)c2C)cc1 9336558 BXBCRACWJKPSGY-DEOSSOPVSA-N 463.563 3.581 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)cc1 9392283 PCLZIFXCHMBOMS-JOCHJYFZSA-N 491.541 3.876 0 40 JHAB CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)cc1OCC 9466253 MGDQAUHBZBJSQS-UHFFFAOYSA-N 450.557 3.775 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2noc(-c3ccccc3)c2c1 9494949 IXLSLSIXISHSQS-HXUWFJFHSA-N 478.574 3.940 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)o1 9498718 SKFGBRUGKNEEOE-UHFFFAOYSA-N 452.492 3.916 0 40 JHAB CC(C)(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 9508936 MOSXJFAYOIJVPN-UHFFFAOYSA-N 471.442 3.955 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2ccccc2)c1)c1ccc(-n2cncn2)cc1 9575423 PMLVFPPBHHOILL-RBUKOAKNSA-N 475.574 3.798 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2-c2ccccc2)c1 9585547 QPJYQFFVTOZCFT-UHFFFAOYSA-N 465.560 3.834 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C12CC3CC(CC(C3)C1)C2 9631123 ZGSRNDUCMCYZRG-KNEUKCCGSA-N 459.656 3.872 0 40 JHAB O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9671391 GQEOTXNFGPPJHG-UHFFFAOYSA-N 496.445 3.902 0 40 JHAB CCCn1c(CSc2nnc(C3CC3)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9672207 PUCLAMRRMKMZMZ-UHFFFAOYSA-N 460.629 3.793 0 40 JHAB CC1=NN(Cc2cc(C)ccc2C)c2nc3c(c(=O)n(Cc4cc(C)ccc4C)c(=O)n3C)n2C1 9707509 IFFCAUHBAQSZPR-UHFFFAOYSA-N 470.577 3.575 0 40 JHAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)NCc1ccc2c(c1)OCO2 9725572 JKKOGZZQAKBYIB-ZDUSSCGKSA-N 460.943 3.573 0 40 JHAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)o1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9782776 WXXKTPCFZMQNSU-UGSOOPFHSA-N 466.519 3.827 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cc(C)cc(C)c3)cs2)cc1 9828617 LOGDKVOVYUQFQC-UHFFFAOYSA-N 458.565 3.700 0 40 JHAB O=c1/c(=C/c2cc(I)cc(Br)c2O)sc2nc3ccccc3n12 9846164 SDGYYUUMVXTEJM-MLPAPPSSSA-N 499.127 3.530 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)NCCCN(C)Cc3ccccc3)cc2)c1 9982538 GVHGCQNILHIYNU-UHFFFAOYSA-N 461.562 3.965 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1 10041221 DUQQGUFQUPQRQF-SNVBAGLBSA-N 462.163 3.517 0 40 JHAB CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 10294840 PTZUNKLSIJATDH-QHCPKHFHSA-N 452.532 3.989 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(C)ccc3OCC)cc21 12180621 YGFWZTMUZOISDR-UHFFFAOYSA-N 452.598 3.687 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1 12479598 VQDHRHGQPHJUNP-NRFANRHFSA-N 497.596 3.822 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N(Cc1ccccc1)Cc1ccco1 12554882 KDACVNWCEHMFIU-UHFFFAOYSA-N 471.604 3.780 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)sc2c1CCC2 12706448 ZBUYGNRNOFCGCN-UHFFFAOYSA-N 479.587 3.966 0 40 JHAB CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 12762482 VRFNPHPRDGDMBP-UHFFFAOYSA-N 471.910 3.629 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 12927999 XCMPAFUAQONACW-CQSZACIVSA-N 468.622 3.903 0 40 JHAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 12998661 AMXLLVIXYAWMIU-DEOSSOPVSA-N 472.607 3.858 0 40 JHAB COc1ccc(Cc2nn(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)c(=S)o2)cc1 13071693 SIWPTURQNUHDMD-UHFFFAOYSA-N 465.501 3.998 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13117803 LOGMUMVBUNWDIO-GOSISDBHSA-N 477.995 3.698 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13501824 IGGORCSPDMDXLP-KNQAVFIVSA-N 486.638 3.834 0 40 JHAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(CC(=O)Nc2ccc3c(c2)OCO3)C1 13565150 ZCMWQHWHIUZGFS-SFHVURJKSA-N 465.579 3.654 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1OC 13567389 SCTIOUSYWIKTCM-INIZCTEOSA-N 467.547 3.871 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 13584762 OJUVNPKADWLZIA-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB O=C(CSc1nnnn1-c1ccc(Cl)c(C(=O)O)c1)Nc1cccc(C(F)(F)F)c1 13646062 DSWKQBBBENKPLV-UHFFFAOYSA-N 457.821 3.764 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13678568 LCYRNRYTJPFTTE-GOSISDBHSA-N 455.407 3.894 0 40 JHAB CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1)S(C)(=O)=O 13679968 CAMJZKWICHHXOF-UHFFFAOYSA-N 451.548 3.655 0 40 JHAB CCCCn1c(CCC(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 14909310 UWKCKKAYIZPMMY-UHFFFAOYSA-N 454.596 3.609 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019066 MGBPQQXDSHYAIC-CYBMUJFWSA-N 487.969 3.695 0 40 JHAB CCCc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 18091117 BRCPICMZLJKSKZ-XMMPIXPASA-N 459.612 3.732 0 40 JHAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(F)cc1 19898825 UFXWNADSOJSJDQ-OAQYLSRUSA-N 483.521 3.769 0 40 JHAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc(I)cc1 19937615 RVZLJLXSDDHDRO-UHFFFAOYSA-N 465.678 3.876 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 20012958 KNDNQEKFLJAACI-LBPRGKRZSA-N 461.367 3.509 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC 20141941 SHUIPVNQHAJMEJ-XMMPIXPASA-N 494.596 3.851 0 40 JHAB CCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(OC)cc1 20797574 HLRYQQXSPBHXRM-UHFFFAOYSA-N 470.577 3.629 0 40 JHAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)n(CC(C)C)c1C 21432521 BPYTVLRVBYTIPS-KRWDZBQOSA-N 452.646 3.962 0 40 JHAB C[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)c1ccc2c(c1)OCCO2 21882514 QPKKEZDILAQIIS-CQSZACIVSA-N 453.564 3.835 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22372380 OJEJACFKSLIMRW-HSZRJFAPSA-N 496.585 3.929 0 40 JHAB O=C(c1cnc2n(c1=O)CCS2)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 23153925 LKIMMKLBJNAGPQ-OAQYLSRUSA-N 466.994 3.550 0 40 JHAB O=S1(=O)CC[C@H](N2CCN(Cn3nc(-c4sc5ccccc5c4Cl)oc3=S)CC2)C1 23247970 WCMDAQIVVGTKHA-ZDUSSCGKSA-N 485.056 3.503 0 40 JHAB C[C@@H](OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C(=O)N[C@H](C)c1ccc(F)cc1 23879346 QILMXEUTYWLJKJ-HZPDHXFCSA-N 459.495 3.815 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccncc2)CC1)OCc1ccccc1 24700822 UFZJJBWOIPWHGY-VWLOTQADSA-N 486.572 3.796 0 40 JHAB CCC[C@H](CNC(=O)COC(=O)[C@@H]1CCCN1c1ncccn1)c1ccc(Cl)cc1Cl 24829940 FGIWZKQRDXWWJI-BEFAXECRSA-N 465.381 3.996 0 40 JHAB O=C(CCc1nc(CSc2nc(-c3cccnc3)n[nH]2)no1)Nc1cccc(Br)c1 33271045 NMMGXEYAFALRKB-UHFFFAOYSA-N 486.355 3.876 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)N1CCCC1 36394711 QOEIUOLAEVDDJX-HYBUGGRVSA-N 485.650 3.825 0 40 JHAB COCc1cc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cc2c1OCOC2 40150679 XUWBDZMHROUJGP-UHFFFAOYSA-N 488.496 3.757 0 40 JHAB COCc1nn2c(C)c(C(=O)Nc3cccc(OC)c3)nnc2c1-c1ccc(OC)c(OC)c1 40372660 SHQBCMABVPVSIT-UHFFFAOYSA-N 463.494 3.524 0 40 JHAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc(OC)c1OC 40717566 HRLFCJFLPPKYSX-UHFFFAOYSA-N 455.555 3.659 0 40 JHAB CCc1ccccc1OCC(=O)NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1 41089868 BXYDZKOGVCVGDY-UHFFFAOYSA-N 454.939 3.729 0 40 JHAB COc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccccc4Cl)no3)c2=O)cc1 48985869 RDLQEABELDEDAM-UHFFFAOYSA-N 466.906 3.974 0 40 JHAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 57316587 QDOJZYOVMOEWRO-UHFFFAOYSA-N 468.623 3.825 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57493986 KYGCDRRBMHQECB-KRWDZBQOSA-N 467.616 3.666 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1Cl 57503786 GYALCJQODBWPJH-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641637 VHSRBJPUBFZSAL-QFIPXVFZSA-N 466.611 3.993 0 40 JHAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)Nc1ccc2c(ccn2CCN2CCOCC2)c1 58326744 ORDMJKCXEXRHMA-UHFFFAOYSA-N 472.553 3.606 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3nc(O)c4cc(Cl)ccc4n3)CC2)cnn1-c1ccccc1 62279514 DNYZYRCOSCMXHZ-UHFFFAOYSA-N 483.359 3.510 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc(C)cc3Cl)C3=C2C(=O)OC3)cc1 67288942 MQJDQMVFMCTADB-FQEVSTJZSA-N 457.939 3.886 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1)c1ccc(Cl)cc1 100664127 ZAOVROQWEBYQRC-HUCDYXQFSA-N 461.901 3.937 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@@H](c1ccc(Br)cc1)N1CCCN21 100811734 SRCXNUZLSXTUNZ-KURKYZTESA-N 491.183 3.747 0 40 JHAB O=C(O)C12C[C@H]3C[C@H](C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2 101305250 TXMQGLINAGKFRT-LYBIEXDWSA-N 468.985 3.603 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4F)cc3)C2)cc1 197641015 SEKQKTMMZHKQDQ-HXUWFJFHSA-N 475.520 3.821 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 222475888 PQXWCVJZCFNGFR-CQSZACIVSA-N 453.764 3.953 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1 222619939 AQXQBULBJPCBLP-UHFFFAOYSA-N 456.539 3.705 0 40 JHAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222675679 ADJGFZWQGUSDSG-SFHVURJKSA-N 466.559 3.915 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223321537 WNLJYUFWZUQOJH-MHZLTWQESA-N 476.573 3.779 0 40 JHAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223473313 WUQPHICKWQVNJA-ZDUSSCGKSA-N 450.973 3.743 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223744080 YNGGUMBWCXDHFS-XZOQPEGZSA-N 478.574 3.585 0 40 JHAB CCOc1ccc(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1 223870834 RUHVZQNEZQKWLU-UHFFFAOYSA-N 472.658 3.870 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)cc3C)Oc3ccccc32)cc1 223999221 BCYYBRQCBNMZMJ-VWLOTQADSA-N 480.586 3.763 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C)c(Cl)c3)CC2)cc1 224192167 HLJSFQNHTMRICU-UHFFFAOYSA-N 450.988 3.553 0 40 JHAB COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NCC(C)C)cc1 224468258 PVVYHQCZNKXJOZ-LJQANCHMSA-N 473.573 3.998 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)Nc3nnc(SC)s3)cc2)S(C)(=O)=O)cc1 224504140 BGAZAPCKXUMLJR-UHFFFAOYSA-N 478.621 3.877 0 40 JHAB Cc1cccc(-c2noc(CN(C)C(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)c1 224516529 YFEYBPROUDDHJS-UHFFFAOYSA-N 470.595 3.867 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1Cl 224962877 NLENDENBIVERFW-ZDUSSCGKSA-N 480.999 3.969 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225233694 LYMYPCZHAARMRU-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225262633 KXBAVZXZCUWECM-QFIPXVFZSA-N 491.629 3.542 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 225284258 YNFIYTNCVDBYHP-XMMPIXPASA-N 484.662 3.526 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225541230 KOKWKMPEUGIZIN-IBGZPJMESA-N 494.057 3.665 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225551807 NCPIGBVKICQWFB-LJQANCHMSA-N 494.057 3.683 0 40 JHAB CCOC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)ccc1Cl 225756198 MGZWAGOPOCYJOO-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCCC3)n2)cc1 225930773 DEGLIDJJTHCBIL-UHFFFAOYSA-N 467.624 3.903 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(Cc4ccccc4OCC(=O)O)C[C@@H]3C[C@@H]21 257218404 DDACXGLGGPCSDU-OHQXTMKLSA-N 453.535 3.995 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@H](c2nccnc2Oc2ccccc2F)C1 257265053 LXCMBKUXPDSNDD-IBGZPJMESA-N 463.513 3.659 0 40 JHAB Cc1noc(C)c1COc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 257307858 TUKKHBVWSNYICT-MUUNZHRXSA-N 476.621 3.629 0 40 JHAB CN([C@H](C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1)S(C)(=O)=O 260790345 BFBLPRSKXLOZGC-QHCPKHFHSA-N 456.539 3.654 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260821470 YAYHMNUOOANDTL-OAQYLSRUSA-N 499.677 3.800 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1 408581784 UIAFEMKCTSDUTK-SFHVURJKSA-N 493.585 3.834 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1Cl 408592358 JZZGOGYMSPMMET-GIDUJCDVSA-N 451.262 3.558 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 408594507 SMZRDIMLTVCHMM-UHFFFAOYSA-N 488.537 3.994 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCCCn1ccnc1 408594812 QVBPZERXMCKPGB-UHFFFAOYSA-N 483.377 3.576 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)c(C)c1 408595683 SOTIXWVLPMXBNH-DEOSSOPVSA-N 483.678 3.978 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1 408638565 SAWPLZWPOGBNMZ-HXUWFJFHSA-N 467.518 3.821 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 408643498 AGTGNLJDVXLPFV-HNNXBMFYSA-N 479.758 3.941 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 408648481 YMCKXMAREJCGJK-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)cc1C 408662128 MPXUEOPLDIUBER-DSJHIJKISA-N 496.563 3.819 0 40 JHAB COc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c(OC)c1 409148883 TVNLBQJLIIABGO-UHFFFAOYSA-N 466.865 3.781 0 40 JHAB COCCCN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O 409240764 VGWFYMYIIQITFO-IZZDOVSWSA-N 451.136 3.990 0 40 JHAB CCN1CCN(C(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 409313607 CSLLRJJEWAIPSU-UHFFFAOYSA-N 484.449 3.657 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 409324651 UFTWMSISPGYXKR-UHFFFAOYSA-N 451.976 3.583 0 40 JHAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCCc1ccccc1 409340700 AKYSOFWXPXEUFI-UHFFFAOYSA-N 478.405 3.754 0 40 JHAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)cc1 409348333 SNIFOOSVTLLLTO-YBFXNURJSA-N 454.504 3.948 0 40 JHAB COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(I)c1OC 409393374 QPWNJFAASIXUBD-MFOYZWKCSA-N 492.338 3.696 0 40 JHAB O=C(N[C@H]1CCc2cc(F)ccc21)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 508206349 OWQOSWVJUGRCSJ-DEOSSOPVSA-N 450.535 3.990 0 40 JHAB CN(C)CCn1cc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)cn1 588857887 UWOHSQQFEVTNPN-UHFFFAOYSA-N 457.460 3.692 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1c(F)cccc1F)CC2 1549166461 DUHNVTYSEPQXER-JOCHJYFZSA-N 469.532 3.676 0 40 JHAB O=C(c1ccnc(C(F)(F)F)c1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 2055781434 DLWAPLNIHBRRMS-SQJMNOBHSA-N 496.489 3.533 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(OC)c1 778465 UJCJAZRDLQDKSY-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccco1 1339236 NNOWDEJUBGKLDD-SANMLTNESA-N 499.527 3.712 0 40 JHAB CC(C)N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(Cl)cc1 1376281 VJORDRUYZIMJKF-QHCPKHFHSA-N 465.941 3.972 0 40 JHAB CSC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2122782 PXCDTEPLWHGMEK-IBGZPJMESA-N 451.500 3.990 0 40 JHAB biogenic CSCC[C@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 2155564 HAFPESDQNCFJBS-SFHVURJKSA-N 457.548 3.900 0 40 JHAB biogenic COc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)cc1OC 3542842 RHOPPTHUXLYQIE-UHFFFAOYSA-N 478.555 3.765 0 40 JHAB COCCn1c(SCC(=O)N(Cc2ccc(OC)cc2)c2nccs2)nc2ccccc2c1=O 6905298 IRVQHTYSPAVNMG-UHFFFAOYSA-N 496.614 3.834 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCc4ccccc43)c(=O)[nH]c2cc1C 8586080 BUCSZWZOUSTLKE-DEOSSOPVSA-N 452.518 3.925 0 40 JHAB Cc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1C1CCCCC1 8728997 FGFOXJLVIZKZON-MRXNPFEDSA-N 477.656 3.996 0 40 JHAB Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)cc(=O)c2c1 8845855 JCFUSSHGYKSBLF-UHFFFAOYSA-N 464.503 3.561 0 40 JHAB COC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8852017 BYHSJPGFRMDYSA-UHFFFAOYSA-N 459.524 3.981 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(N2CCCCC2)cc1 9056479 UGMIAJUQXYFTKD-UHFFFAOYSA-N 460.625 3.587 0 40 JHAB Cc1ccc(C)c(NC(=O)Cc2nc(CSc3ccc(S(=O)(=O)N(C)C)cn3)cs2)c1 9127040 PIVVWUVZYQGXBB-UHFFFAOYSA-N 476.649 3.879 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccc(COCC(F)(F)F)cc2)C(C)C)c1 9254485 QNCFCBGAKBDTIO-NRFANRHFSA-N 482.499 3.854 0 40 JHAB COc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 9257285 MPAKVAIQAFEEBT-UHFFFAOYSA-N 479.558 3.899 0 40 JHAB COCCNC(=O)c1c(NC(=O)CSc2ccc3c(c2)OCCCO3)sc2c1CCCC2 9313982 CTNBWVKANNCZAW-UHFFFAOYSA-N 476.620 3.895 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 9427900 AJVXKODYUZHTLK-UHFFFAOYSA-N 454.552 3.898 0 40 JHAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc1)n2C 9445228 SWJWOYILMPDKNU-QOJBGXHZSA-N 473.620 3.800 0 40 JHAB O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 9493423 XKDRYTCTRCKNQB-UHFFFAOYSA-N 465.449 3.821 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)c1C 9499421 CMJBPSQHSMLWSH-UHFFFAOYSA-N 452.507 3.785 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CC(=O)N4)n2C[C@H]2CCCO2)cc1 9546622 RUBLDEROYLMSQS-LJQANCHMSA-N 464.547 3.602 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1F)n2CC 9632065 LMUYXYKTMIHBEY-UHFFFAOYSA-N 464.588 3.957 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)n1 9726078 CRXADSVZGFZKSL-QGZVFWFLSA-N 480.956 3.755 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3=O)c2)cc1 9868272 CFVLIYUIWAEKMM-UHFFFAOYSA-N 465.531 3.875 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)n(-c2ccccc2)n1 9884583 MTHYMMRPBBYMRP-UHFFFAOYSA-N 497.507 3.978 0 40 JHAB CCC[C@H](CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl 11342699 SAYWFCUPLRADOD-CYBMUJFWSA-N 455.363 3.838 0 40 JHAB CC(=O)c1ccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 12138973 JPFJSTXWMGWQEQ-HSZRJFAPSA-N 486.568 3.790 0 40 JHAB O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2ccccc2F)CC1 12564244 QOPSNXRQCBMPFT-UHFFFAOYSA-N 472.369 3.536 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1C 12605343 PDWIIJATSBZCMT-UHFFFAOYSA-N 480.030 3.598 0 40 JHAB O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1ccc(F)c(Cl)c1)NCc1ccccc1 12705683 TZTLYNSNFAHEQG-UHFFFAOYSA-N 496.905 3.621 0 40 JHAB CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 12711989 JLSYRFNLFLRBEV-UHFFFAOYSA-N 469.527 3.614 0 40 JHAB COc1cccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1OC 12814863 HUQZJZQJIOPSII-UHFFFAOYSA-N 484.530 3.918 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C3CCCCC3)C3CCCCC3)C2=O)cc1OC 12868535 SUVGQLYTFHIWEY-AREMUKBSSA-N 471.598 3.965 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N1CCN([C@@H](C)c2ccccc2)CC1 12886957 WTXNXSAGDSHKIS-IBGZPJMESA-N 487.442 3.533 0 40 JHAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12891778 HDWZMSVXWDBGBQ-UHFFFAOYSA-N 452.454 3.945 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)on3)CC2)c(C)c1 12926269 ZFHULSQSUHCSAC-UHFFFAOYSA-N 459.955 3.759 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc(C(=O)O)cc2)C(=O)N[C@@H]1c1ccc(Br)cc1 13075576 SXLDNVUWFVUBMB-LJQANCHMSA-N 489.322 3.882 0 40 JHAB CCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502763 KCYGRMROTPLJAK-QFIPXVFZSA-N 491.679 3.673 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13508770 DYLVOEFTKQLSJD-RUZDIDTESA-N 491.979 3.617 0 40 JHAB COc1cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)cc(OC)c1OC 13944671 WQDBIPMFTQZKGP-QGZVFWFLSA-N 451.523 3.532 0 40 JHAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14158210 HHCNVXNXAHZRMX-VWLOTQADSA-N 466.513 3.529 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1 14803964 DDYNSHDFKLDHNG-GOSISDBHSA-N 479.537 3.735 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019020 CYNNWHNMOPMISF-MRXNPFEDSA-N 451.552 3.649 0 40 JHAB O=C(Nc1ccc(Cl)cc1)c1cc(=O)n(Cc2cccnc2)/c(=N/Cc2cccnc2)s1 15320045 HQJMCSZPSQKUCV-VYIQYICTSA-N 463.950 3.755 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c(OC)c1 16944818 VMGXNFDDUDFHBP-UHFFFAOYSA-N 488.587 3.646 0 40 JHAB COc1cccc(-c2nc(CSc3nnc(CCC(N)=O)n3CC(C)C)cs2)c1OC 17275336 MMLCQMSTYMHCGB-UHFFFAOYSA-N 461.613 3.785 0 40 JHAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1)c1ccc(Br)cc1 20019275 DUGWHGMHTAGEMV-OAHLLOKOSA-N 481.412 3.926 0 40 JHAB COc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)NCc1ccccc1 20024815 OJIYIJVIKSLJDP-JOCHJYFZSA-N 450.560 3.981 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(C)S2(=O)=O 20582692 PPBVYPYKYLOMFB-UHFFFAOYSA-N 476.967 3.675 0 40 JHAB COc1cccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccn3)CC2)c1 22698156 MVHICYBZVIDJMX-MHZLTWQESA-N 486.572 3.819 0 40 JHAB O[C@@H](COc1ccc(Br)cc1Br)CN1CCN(Cc2ccccc2)CC1 22836303 GHRVFJFVENJZOZ-GOSISDBHSA-N 484.232 3.769 0 40 JHAB COc1ccc(CN2CCN([C@@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(OC)c1OC 22930190 GZPSSWLRRPSKAU-QFIPXVFZSA-N 495.664 3.700 0 40 JHAB O=C1C[C@@H](N2CCN(Cc3ccc(Br)s3)CC2)C(=O)N1c1ccc(Cl)cc1 22932737 KZYRUVRAAUKHAI-MRXNPFEDSA-N 468.804 3.614 0 40 JHAB COc1ccc(OC)c(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 23128281 NHQXQAOWGJKVSB-OAHLLOKOSA-N 496.545 3.629 0 40 JHAB O=C(Cc1csc(Nc2ccc(F)cc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23236082 KBMAAXIXXSAJCI-UHFFFAOYSA-N 454.527 3.641 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(OC)c1 24608682 PLLDKJVBQJWDMX-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB Cc1ccc(C)c(Sc2ccc(NC(=O)Cn3c(=O)c(N4CCCCC4)c(N)n(C)c3=O)cc2)c1 32859716 HXDYGDFUSHPZLX-UHFFFAOYSA-N 493.633 3.526 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)NCc3ccc(Cl)cc3)nc(O)c2C1 33331798 WNWVTXBRWONCBT-UHFFFAOYSA-N 485.009 3.811 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 34856288 IKDCGHFWGYYCLH-AREMUKBSSA-N 493.629 3.998 0 40 JHAB CC(C)Oc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(Cl)c4)c3=O)n2)cc1 38486659 CHLJMACQMSRCJH-UHFFFAOYSA-N 477.912 3.575 0 40 JHAB COc1ccc(C)c(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)c1 40399319 OCYIKEWJSKFDKH-OAHLLOKOSA-N 453.886 3.548 0 40 JHAB COC(=O)[C@@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 46086291 YNZMUFXKYLXRAN-YADHBBJMSA-N 470.635 3.736 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2ccccc2N2CCOC2=O)nn1-c1ccccc1C(F)(F)F 58162189 WZHZBANFNVMTJJ-UHFFFAOYSA-N 458.396 3.769 0 40 JHAB Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C 108231486 LVLYGSOHFPYSAR-UHFFFAOYSA-N 474.384 3.547 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1OC 216446664 GBFNAWKBOFICDR-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222691362 XAYPNRBHEYZQSC-QGZVFWFLSA-N 474.579 3.522 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223206447 SAAAKJZQCKYCRK-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 223768761 IDIKKPBYNKQMHQ-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccccc32)cc1 223997881 QNLRQCMLIWLZSX-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 224121163 CSZFXGDWVPEKQW-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224176657 GONSRXKCQJXMSR-NRFANRHFSA-N 469.003 3.787 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)ccc21 225117989 ATFATVHVIOPJQH-UHFFFAOYSA-N 461.609 3.885 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225235636 GPDDTUOJSWNBCX-FQEVSTJZSA-N 498.020 3.579 0 40 JHAB Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225552950 SXJDRZAQSRAETI-QZTJIDSGSA-N 450.988 3.633 0 40 JHAB COc1ccc(OC)c(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)c1 225839003 WPXAXMDQBKIANS-UHFFFAOYSA-N 479.274 3.930 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3nc2O)OCO4)N2CCC[C@H](C)C2)cc1 253499998 QDMVAQYEIHQARH-UPCLLVRISA-N 488.548 3.534 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 257256742 KMSQGWWJFCMYKI-HSZRJFAPSA-N 463.969 3.930 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)CCN2C(C)=O)cc1 257307984 TUZHNDKTFIKTKC-DEOSSOPVSA-N 459.550 3.891 0 40 JHAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1Cl 260895169 HBWYACIYLPLPKW-IBGZPJMESA-N 486.977 3.800 0 40 JHAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1 260916457 IZRIWYLAWWJMOZ-UEVCKROQSA-N 462.575 3.810 0 40 JHAB O=C(NC[C@H]1CC[C@@]2(COCCN(Cc3ccncc3)C2)O1)c1ccc(Cl)c(Cl)c1 306133735 MTXOYLVODSOQSD-XMSQKQJNSA-N 450.366 3.568 0 40 JHAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 408546429 SNHDXQJQFRNGJY-AWEZNQCLSA-N 450.582 3.515 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(Cl)cc2)cc1OC 408549034 VXCFXJIBYCANIM-UHFFFAOYSA-N 454.976 3.715 0 40 JHAB CCOc1cc(OCC)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 408552708 UUNPUWDYYBHEIW-LICLKQGHSA-N 483.384 3.905 0 40 JHAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCc2ccccc2C1 408594807 PINYBVYIPFHKSV-QHCPKHFHSA-N 499.430 3.924 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)Cc1ccc(Cl)c(Cl)c1 408620056 JOVIRYVJXKGCBV-UHFFFAOYSA-N 490.840 3.757 0 40 JHAB COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408635540 DHLGWDASHVLMCQ-UHFFFAOYSA-N 460.596 3.652 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1 408642343 OCNCBGPDWUSQEN-YUXAGFNASA-N 458.514 3.718 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 408645599 UZRAWWFMCGURMQ-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB 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(F)cc1 408663257 YISDSNWLSPQMBG-LRGYGIHKSA-N 452.869 3.526 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)no1 408666836 SVBZOUAJMQAINM-LJQANCHMSA-N 485.496 4.463 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408736517 WXSMNCIWUWYAOB-YMSBRDKKSA-N 492.597 3.636 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccccc1F 408962311 HBHQKVUGGHUZAR-NVNXTCNLSA-N 498.273 3.811 0 40 JHAB Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)Nc1ccccc1 409409944 SBKKKXBJYTVEHO-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB CCN1CCCCN(C(=O)CN2CCN(C(C)C)CC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582928 SACPTEFLEGLZJW-DEOSSOPVSA-N 486.701 3.591 0 40 JHAB O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1 1370630 VBTGGFJHTKSJSZ-UHFFFAOYSA-N 473.530 3.542 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccccc3)c2=O)=N1 2189484 FMDJXHQYMUZQFM-DLBLZJNESA-N 492.597 3.596 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cccc(C)c1 2690393 JWYXZJJLCJXJAH-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4cc(=O)n5ccccc5n4)n3n2)n1 2969181 NCRLCYKBTJNJLV-UHFFFAOYSA-N 482.573 3.634 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccccc2Cl)CC1 3303044 CYCDFRNQHIOTBU-FMIVXFBMSA-N 485.993 3.774 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 3335821 RKYIEXYWIOSAOL-UHFFFAOYSA-N 489.843 3.719 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1 4762222 RLWHBBVHLFWJAS-JOCHJYFZSA-N 488.569 3.789 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@@H]3C)cc2c1 6193433 MVDWLBOOVPOSQJ-NXQMDHLFSA-N 470.577 3.851 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 6300556 FMYYYQPMSSUICK-QFIPXVFZSA-N 450.587 3.645 0 40 JHAB COc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1 8746379 QDVGWEBRROPKPR-OAHLLOKOSA-N 474.608 3.865 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1F 8824880 FBGNJSMJDONPCI-UHFFFAOYSA-N 461.445 3.713 0 40 JHAB COc1ccccc1CCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 8912381 IMZWZNYGAVCGOL-UHFFFAOYSA-N 487.024 3.696 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1cccs1 8915446 YVZUYYSKVSOXTH-YWIJFNNUSA-N 478.595 3.676 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C 9126383 AHWZLNXGYKZCRG-FQEVSTJZSA-N 476.562 3.861 0 40 JHAB Cc1ccc2c(c1)[C@H](Cc1nc3ccccc3c(=O)n1CCCO)C(=O)N2Cc1ccccc1 9186377 KAOMSHPJIXKSCU-QHCPKHFHSA-N 453.542 3.960 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)c(C)c2)cc1 9356516 YYAALMQVCPGLQJ-UHFFFAOYSA-N 484.530 3.941 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccccc1)Nc1ccc(Cl)cc1F 9405111 FBSZHPIQBNJPIO-UHFFFAOYSA-N 455.902 3.758 0 40 JHAB Cc1ccc(NC(=O)c2ccccc2COc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9513062 YHKFTQGGSUFIHJ-UHFFFAOYSA-N 466.559 3.847 0 40 JHAB C[C@@H](Sc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9545089 NAHUOFYUGVCFBT-MRXNPFEDSA-N 462.593 3.752 0 40 JHAB Cc1nc(COc2ccc(C(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)cc2)cs1 9726153 TVOGTLKZIYPTDK-XMMPIXPASA-N 464.547 3.619 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 9949122 UHRSDDASUIIUSR-UHFFFAOYSA-N 467.448 3.634 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(-c2cccs2)n1N 9985112 OVMICWNMBFCAIZ-UHFFFAOYSA-N 465.626 3.888 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSc2ccccc2)S(C)(=O)=O)cc1Cl 10366144 XSVOZCLOFXLDLW-UHFFFAOYSA-N 457.017 3.803 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 10381780 PETOHMJHAWUAGA-UHFFFAOYSA-N 492.953 3.763 0 40 JHAB CN(Cc1ccccc1Br)C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 10403170 CYYWXMBKUXZNDM-UHFFFAOYSA-N 454.250 3.780 0 40 JHAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCCc2ccccc21 11411541 VRUPEVKENRYBBX-QGZVFWFLSA-N 474.554 3.525 0 40 JHAB CCN(CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1 11652357 UHNJEKHZRIKANO-BZCZDHRTSA-N 469.651 3.898 0 40 JHAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 12310180 OUIOTIBVXFNDOZ-UHFFFAOYSA-N 475.556 3.769 0 40 JHAB Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc1 12481599 ZQGOGQCNXNBPIX-WNCULLNHSA-N 489.620 3.938 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(N)s2)cc1OC 12549555 FWOLIIJYCLHACK-CYBMUJFWSA-N 461.594 3.669 0 40 JHAB O=C(Nc1ccc(Cl)c(Cl)c1)OCCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12550124 OOYMMZKTCJBAGF-UHFFFAOYSA-N 486.377 3.756 0 40 JHAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)NC1CCC(C)CC1 12810415 TUOFGEORDVZOGT-CGZBRXJRSA-N 450.580 3.991 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(CC(C)C)c4s3)CC2)cc1 12930423 BNXYTGBBQACTCQ-UHFFFAOYSA-N 490.651 3.608 0 40 JHAB O=C(CN1CCN(c2ccccc2Cl)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13056010 TVRZPZKEHYWJOY-UHFFFAOYSA-N 497.448 3.539 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499110 SPOKULDTBNIVGL-HSZRJFAPSA-N 452.603 3.920 0 40 JHAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13501202 OKWXQQANZDBRGD-OAQYLSRUSA-N 476.537 3.781 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCN(c2ccccc2OC)CC1 13504213 CQYXOUBQCKMJJL-DEOSSOPVSA-N 480.613 3.756 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1C 13507261 LTFGKUFZHOMBSG-VWLOTQADSA-N 474.561 3.855 0 40 JHAB COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)NCCc1ccccc1 13581878 BWGMQNUOJJFLAF-UHFFFAOYSA-N 452.532 3.671 0 40 JHAB COc1ccc(OCC(=O)NCCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 13858117 HVQWVILXQLFWMI-UHFFFAOYSA-N 455.514 3.835 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cccc(Cl)c2Cl)cc1 14154282 ZONPOIQBKLYVAJ-HNNXBMFYSA-N 457.379 3.792 0 40 JHAB CCn1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)c(=O)c2ccc(C)nc21 14170851 ZKTHTLJCWBQBAJ-UHFFFAOYSA-N 459.531 3.985 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1Br 14242237 JFGSXWOCYDRHRI-UHFFFAOYSA-N 463.353 3.870 0 40 JHAB C[C@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)Nc1ccc(Cl)cn1 14248743 KNBDHCDQNVRZAH-VIFPVBQESA-N 453.753 3.589 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 14401110 CXKPIHHYKLBOJS-UHFFFAOYSA-N 495.667 3.519 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@@H]3C2=O)cc1 16033639 WETSWUKPCWPWJD-QUMGSSFMSA-N 493.519 3.878 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)CC1 16180772 IRNCGUKTRGHBQZ-UHFFFAOYSA-N 487.553 3.940 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1 16689502 MYMZEAGZKFDMLN-LJQANCHMSA-N 491.598 3.938 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCc3ccc(F)cc3)c12 16993151 JAINKFHGDQMYED-SFHVURJKSA-N 498.605 3.939 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053503 OWDFJURKFTVLII-UHFFFAOYSA-N 469.505 3.650 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2ncc3ccccc3c2=O)cc1OC 17477927 QQZQWTNKLKSVOK-FQEVSTJZSA-N 474.542 3.853 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 19867716 YZHFENYUSOBCJI-UHFFFAOYSA-N 469.651 3.502 0 40 JHAB COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(OC)c(OC)c1)C3 19890949 RXKDOEVDJMQOJJ-UHFFFAOYSA-N 467.518 3.537 0 40 JHAB biogenic COC(=O)c1cc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 20016194 HYAWRUGPTHKQEE-LLVKDONJSA-N 482.967 3.655 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 20020680 JBHSCDUTNHINBC-INIZCTEOSA-N 488.537 3.900 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1 20021653 LZJHJRAIHAMXON-SFHVURJKSA-N 460.596 3.871 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(C)cc2)cc1 20048602 BDJIGZQSGCHHOI-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccccc1Br 20528790 MWOIRVZOBHATBY-UHFFFAOYSA-N 456.262 3.912 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23882068 UKOFZNVIOINDPQ-UHFFFAOYSA-N 496.555 3.628 0 40 JHAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(N2CCCC2=O)cc1 30757137 IJIWTVWIDGCMOR-UHFFFAOYSA-N 465.506 3.767 0 40 JHAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 32674381 BSZVIHHTQZVEBD-NCNWNLKQSA-N 485.644 3.672 0 40 JHAB COc1ccc(-c2noc(CCC(=O)O[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)n2)cc1OC 32776318 SFHVYVHUUJKTJZ-HOTGVXAUSA-N 465.506 3.596 0 40 JHAB Cc1cccc(CN2CCN(C(=O)CSc3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)c1 32835124 CHOGDCVTNGZXEW-UHFFFAOYSA-N 482.675 3.619 0 40 JHAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1 33026614 VCCWPTVUFKAJCI-NTKDMRAZSA-N 492.576 3.778 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C)c(F)c3)nc(O)c2C1 33331783 ALWWHSUQFSMAPY-UHFFFAOYSA-N 468.554 3.927 0 40 JHAB COc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCOCC3)c(Cl)nc2c1 33435693 KPCFRSFJKXCGTK-STZFKDTASA-N 451.910 3.527 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33498406 KBNUOVUHEVNMNI-OAHLLOKOSA-N 467.551 3.526 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC1CCCCCCC1 35334819 AGKSEZJMHRRIEJ-UHFFFAOYSA-N 480.627 3.646 0 40 JHAB CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(CCCOC)C4=O)cc2s1 40146211 WJQWRXRRHRHJQZ-UHFFFAOYSA-N 480.546 3.920 0 40 JHAB CN(C)CCn1nnnc1SCC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 40151916 MZRJQRAKIQDKPQ-UHFFFAOYSA-N 489.089 3.978 0 40 JHAB CC(=O)N1C[C@H](C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)Oc2ccccc21 57358694 MMLWYNXAWDCWRX-HHHXNRCGSA-N 470.573 3.761 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21 57473291 MWJRRBHUTYHDLB-LJQANCHMSA-N 461.587 3.605 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)c1 57487141 UIVSHXJXLLPTQQ-UHFFFAOYSA-N 464.478 3.878 0 40 JHAB CCCNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CC[C@@H](C)C4)CC1 58131608 MBRJJVNXJRGGAZ-QGZVFWFLSA-N 464.639 3.526 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)C1 67217767 PHZREVSGJHPSCU-HNNXBMFYSA-N 489.594 3.789 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)c1ccc2c(c1)CCC(=O)N2 71930038 FYZVOBKGVUMQIT-CZUORRHYSA-N 456.340 3.564 0 40 JHAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3Cc3ccc(S(C)(=O)=O)cc3)Oc3ccccc32)cc1 96111891 WHQASNYYUOHPCD-DHLKQENFSA-N 492.597 3.667 0 40 JHAB biogenic,in-vitro O=C(Cc1ccccc1)N1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2Cc1ccc(F)cc1 96143156 RHPQQPKZLAAZKN-RUZDIDTESA-N 450.535 3.701 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)cc1OC 100362194 KLUOKIWVPAHJJO-UHFFFAOYSA-N 497.646 3.994 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(c2ccc4c(c2)CCC4)C(=O)[C@H]13 100431442 PWAVRZVBAYVJOI-XLAIKUOZSA-N 499.611 3.692 0 40 JHAB Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc2oc(=O)ccc12 100929016 UPRNVWIIHVNBRL-BOUDZANMSA-N 467.477 3.878 0 40 JHAB Cc1nn(C)c(C)c1/C=C/C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107447984 CUWVCQVTJJHYQV-UTQIPOJMSA-N 456.612 3.792 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)cc2)c2ccc(F)cc2)cc1 113937318 PICFIPLCNCVPEN-UHFFFAOYSA-N 472.538 3.745 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(Cl)c1Cl 139119760 CWHKENDGVUZYRD-VXGBXAGGSA-N 464.353 3.910 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222530673 JREZCOSWNPKWFY-SFHVURJKSA-N 494.057 3.612 0 40 JHAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c2ccccc12 222603887 KLAYMUSCTCTHGB-UHFFFAOYSA-N 470.547 3.690 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2 222706738 FQJPOBGZTAVTMK-INIZCTEOSA-N 478.998 3.530 0 40 JHAB COc1ccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224066972 HMYYFHKFRNIBJC-GOSISDBHSA-N 470.566 3.567 0 40 JHAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1 224087501 TZPKLUFCHNXZGQ-QFIPXVFZSA-N 499.677 3.588 0 40 JHAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 224281264 MDJFRTAUQSBQQK-UHFFFAOYSA-N 465.015 3.888 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1NC(=O)C(C)C 224304187 RMKOOTIVFJPSKE-UHFFFAOYSA-N 460.581 3.840 0 40 JHAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NCC(C)C)c1 224437475 ICCPHVCRBLPCTQ-LJQANCHMSA-N 473.573 3.998 0 40 JHAB COC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225839207 XKGDDTSSUDVJOF-UHFFFAOYSA-N 477.258 3.699 0 40 JHAB CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cc(C)ccc1C 225932278 PBUOZRSJQRCKDR-UHFFFAOYSA-N 475.014 3.744 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)c(C)c1 226037449 WPSWEAQBDQIAAK-INIZCTEOSA-N 465.413 3.973 0 40 JHAB COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCC[C@H](C)C3)c(O)nc2cc1OC 253499978 AHVHTBLVPIZWFP-BXKMTCNYSA-N 474.565 3.814 0 40 JHAB COc1ccc(C)cc1CC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257253837 KAKZELVPUJTYDK-NDEPHWFRSA-N 498.595 3.622 0 40 JHAB CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)N(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1 257341129 ZIXGGGCJUSGJNZ-PBWSGDRGSA-N 484.600 3.760 0 40 JHAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408603357 GOHPRBWNWSVKNE-UHFFFAOYSA-N 477.746 3.906 0 40 JHAB CCOc1cc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)N=C3N=CNN32)ccc1O 408617538 COPGHSVEEYBQQE-NRFANRHFSA-N 485.928 3.633 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5C)C4)c3)C(=O)[C@H]2C1 408674513 ZXSABRROFCNQKY-COPCDDAFSA-N 458.514 3.799 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 408700949 OUSVLXFBSMSVMU-UHFFFAOYSA-N 460.552 3.587 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1cccc2ccccc12 408918953 RCKNMKYFZQTKFY-HVUZKSCUSA-N 487.581 3.611 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 409359135 WBYOJDVYKYWEFG-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCN4CCCCCC4=O)c3)C2)cc1 585272781 OQCNOMBJMZSYNA-LJAQVGFWSA-N 496.648 3.809 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC[C@H]3CO)ccc21 643575520 LMBMGNPVYSGTBW-VWLOTQADSA-N 471.642 3.582 0 40 JHAB COc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 890777 XLUDJCSBEDWQKA-KRWDZBQOSA-N 467.547 3.643 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 914824 XUEOXUHTXJPOER-UHFFFAOYSA-N 480.542 3.916 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)o2)cc1 922210 MSVFETHKPFGICG-UHFFFAOYSA-N 490.607 3.897 0 40 JHAB Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCC4)c1 1243843 RZCXGBOLVCRQFT-HNNXBMFYSA-N 455.605 3.584 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)cc1OC 1363125 DGGPZWANPZPDEK-QGZVFWFLSA-N 453.495 3.791 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 1376196 APQNZRQSTOTPLV-RUZDIDTESA-N 484.491 3.649 0 40 JHAB C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2622911 NKDYFQFBPHVMMI-JTQLQIEISA-N 453.804 3.790 0 40 JHAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 2625528 WGPCSHOGMFINHB-HXUWFJFHSA-N 459.275 3.996 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2cc(F)ccc2F)cs1 2628805 KDMUAIRVLFFELI-LJQANCHMSA-N 463.531 3.803 0 40 JHAB CCOc1ccc(OCCOC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 3385213 UKJSUSJYCCSWHE-IRXDYDNUSA-N 497.997 3.772 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cc(C)ccc2C)c1 3415608 NIGABOASFHHXDF-UHFFFAOYSA-N 458.536 3.743 0 40 JHAB COC(=O)c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 3477906 YKSIINUUJSMTIG-UHFFFAOYSA-N 473.576 3.990 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCC(Cc4ccccc4)CC3)cc2c1 6198265 VUIBDNAYZAQNDM-AREMUKBSSA-N 486.620 3.768 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8790287 SUHGKOAJSWFQHX-SQJMNOBHSA-N 451.482 3.683 0 40 JHAB biogenic CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OC(C)C)cc2)CC1 8831675 QFQDWRXSOGSEMP-UHFFFAOYSA-N 454.596 3.659 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C(=O)C(C)C)CC1 8834599 AOXNHOHLWHYRRP-UHFFFAOYSA-N 493.585 3.502 0 40 JHAB COc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)[nH]c2c1 8862333 KPQYIGVLDRHHER-UHFFFAOYSA-N 480.999 3.740 0 40 JHAB O=S(=O)(CCc1ccccc1)NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 8968220 XCAZXOBDVMOOSQ-IBGZPJMESA-N 453.582 3.564 0 40 JHAB COc1ccc(CCNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1OC 9041409 NLVKVNUMUMLGLR-UHFFFAOYSA-N 481.545 3.960 0 40 JHAB biogenic CSc1nc(C)c(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(C)n1 9124913 HYROBYVQIZHYAW-UHFFFAOYSA-N 462.641 3.870 0 40 JHAB CCc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2cccs2)cc1 9125491 QSOKIJLUOZZFST-HSZRJFAPSA-N 470.616 3.851 0 40 JHAB CCOc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 9127702 HVQLOEQSUGLWDT-UHFFFAOYSA-N 499.507 3.931 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1 9127792 LWPNNIAXDZIXRB-HXUWFJFHSA-N 494.444 3.830 0 40 JHAB COc1cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)ccc1OCc1ccccc1Cl 9179323 SNIOJAVMXBFFME-UHFFFAOYSA-N 472.881 3.703 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 9203228 YUTCCVMRYJUPTG-UHFFFAOYSA-N 450.925 3.861 0 40 JHAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCn3nnc4ccccc4c3=O)[C@H]2c2cccs2)cc1 9283643 CCOVHUVHRLQVHZ-CVDCTZTESA-N 474.542 3.847 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3COc4ccccc4C3)c2)c(=O)n(-c2ccccc2)n1C 9449138 DXNBFNQXVZQUNQ-OAQYLSRUSA-N 482.540 3.927 0 40 JHAB COc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)[C@H]2CCS(=O)(=O)C2)cc1OC 9458936 ICMQMVBEWCZXDM-SFHVURJKSA-N 457.548 3.896 0 40 JHAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O 9492099 ZLXGIZRRMQJDPG-SFHVURJKSA-N 499.134 3.756 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1cc2ccccc2o1 9492678 JCNBXFRLZNJZCC-UHFFFAOYSA-N 469.563 3.696 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)c1ccc2c(c1)CCCC2 9494723 PYENJEQBFFOUDM-OWJWWREXSA-N 484.394 3.972 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)C1=O 9495530 UXEMNDMUDKNBKN-MHZLTWQESA-N 459.546 3.898 0 40 JHAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 9599602 MZXWEYGTWVMVRP-KRWDZBQOSA-N 453.358 3.501 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3cc(OC)ccc3OC)c2)cc1 9665882 CSTAOYYWTXKNRY-UHFFFAOYSA-N 471.531 3.895 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Nc2ccccc2)cc1 9672487 DQGFYQMSEQHESR-UHFFFAOYSA-N 452.536 3.648 0 40 JHAB Cc1cc(N2CCN(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)nc(C(C)C)n1 9683787 JSTCYDXIEGPRKE-GDLZYMKVSA-N 498.631 3.678 0 40 JHAB C[C@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9714017 RDANXZUGIWQJHK-NSHDSACASA-N 453.804 3.639 0 40 JHAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2c1 9868206 HNALRPGIOYLMNF-UHFFFAOYSA-N 476.558 3.583 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)Cc1ccccc1 9963863 DWHAPQAIBNZDQW-UHFFFAOYSA-N 460.317 3.589 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 9983771 TYIQVVMBVQBOGK-LJQANCHMSA-N 467.566 3.621 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2c(Cl)cccc2Cl)CC1 10215357 GJXCTCXRYNGRPN-UHFFFAOYSA-N 451.306 3.978 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)c1 12003686 OYKHTQYTUSLAAQ-UHFFFAOYSA-N 499.355 3.575 0 40 JHAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c1C 12517354 PYBZAIOSGUPZPF-UHFFFAOYSA-N 461.632 3.550 0 40 JHAB C[C@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C[C@H](C)O1 12537848 ALDCUPGKATUOEM-HOTGVXAUSA-N 457.983 3.826 0 40 JHAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12807684 NNWGJWVJBZJHGI-UHFFFAOYSA-N 480.970 3.743 0 40 JHAB O=C(c1ccc(F)cc1Br)N1CCN(Cc2nc(-c3cccs3)no2)CC1 12809553 GTKQGLVTAOIXMI-UHFFFAOYSA-N 451.321 3.658 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(C(F)(F)F)c3)c2)CC1 12853863 SYYKAUMVJOMGOM-UHFFFAOYSA-N 489.947 3.615 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C[C@H]1Sc2ccccc2NC1=O 12900707 FXNFQZXWMNINKJ-QGZVFWFLSA-N 451.470 3.996 0 40 JHAB Cc1nn([C@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12910945 IVXNJKMDSLNSBA-QGZVFWFLSA-N 456.568 3.602 0 40 JHAB C[C@@H](O)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ccc(Br)cc2c1=O 12987082 FSWAXXZEIUJBSH-GFCCVEGCSA-N 496.814 3.602 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)cc1OC 13010020 BFOMNQPWGFAUDV-UHFFFAOYSA-N 466.523 3.532 0 40 JHAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)cc1 13163730 GRNCUUVQSHNKNF-SFHVURJKSA-N 466.563 3.731 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13402482 BDISGVXVLAULNJ-LJQANCHMSA-N 481.603 3.651 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(c3ccc(F)cc3)CC2)cc1 13505016 WSZYTKZBOPUMTA-VWLOTQADSA-N 476.531 3.920 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 14201387 IVLFMRKKXKEJMA-RUZDIDTESA-N 495.576 3.715 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)C12CC3CC(CC(C3)C1)C2 14360798 KDRBLGYWQLQPLL-UHFFFAOYSA-N 453.988 3.525 0 40 JHAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 15383289 YVGQKCWFLZEFJX-UHFFFAOYSA-N 493.917 3.819 0 40 JHAB C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC(C(=O)Nc2ccccc2)CC1 15550975 TXMHJLKOGISFRX-BALBBAFXSA-N 452.599 3.520 0 40 JHAB CN(c1ccc(C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1)S(C)(=O)=O 15566238 MYUSOYVNBZHZNC-UHFFFAOYSA-N 451.591 3.601 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)ccc2C)cc1 15620357 VHOBKCATWCUHHJ-UHFFFAOYSA-N 482.558 3.848 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(F)c4)cc3)nc2s1 15772409 CPRGNIDIKCUADW-UHFFFAOYSA-N 466.494 3.852 0 40 JHAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=S)N2C[C@H]2CCCO2)cc1 15932249 XELZJSZRTIHEDS-PKTZIBPZSA-N 480.634 3.825 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)cc1OC 17086259 FVJIIQVFCYJMAD-JOCHJYFZSA-N 465.510 3.630 0 40 JHAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3cccs3)CC2)c(C)n1-c1nccs1 17134466 HIPBTKMFRRSTPQ-UHFFFAOYSA-N 457.577 3.890 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3F)s2)NC(=O)N[C@@H]1c1ccco1 18244890 NDRGPVJXCAESMR-MRXNPFEDSA-N 475.527 3.977 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19972939 OIHYNAZQVSQXHO-DEOSSOPVSA-N 471.609 3.744 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005502 USZJJYGHNUURQI-JOCHJYFZSA-N 484.574 3.631 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 20009364 DNSALCJDESCVCX-IBGZPJMESA-N 450.988 3.687 0 40 JHAB COc1cc(NC(=O)c2cc3ccccc3nc2C2=NC(=O)[C@@](C)(C(C)C)N2)cc(OC)c1OC 20647732 DGEXIOHGGPPWTB-AREMUKBSSA-N 476.533 3.804 0 40 JHAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc(-n2cnnc2)n1 21721086 AXZUGNJTTXOYOE-UHFFFAOYSA-N 487.951 3.530 0 40 JHAB O=C(N[C@H](CSCc1ccccc1)C(=O)NN=C1CCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 22022801 XORZBKGOFJNTCD-HXUWFJFHSA-N 485.522 3.581 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 22274542 NPKXCMGPBSOXQS-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3cccc(Cl)c3)nc12 23126035 CTXMCGGFGYEWFG-UHFFFAOYSA-N 493.995 3.985 0 40 JHAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc4nc(C)n(-c5ccccc5)c(=O)c4c3)cc2C[C@H]1C 23143943 NKMOKDRMZUGSNB-MRXNPFEDSA-N 488.569 3.792 0 40 JHAB C[C@@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181307 MYUVPTXVXYNBKF-HOYKHHGWSA-N 498.599 3.711 0 40 JHAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)CC2)c(F)c1 23955544 IDMQDSHCKHBNET-MHZLTWQESA-N 474.536 3.728 0 40 JHAB O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1Cl 23955986 ZVHYJQUHLBKRLQ-UHFFFAOYSA-N 458.923 3.812 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cs2)cc1 23967872 ARXNNXYFTHPZHQ-UHFFFAOYSA-N 498.674 3.756 0 40 JHAB CCn1c(COc2ccc(F)cc2Br)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 24725376 PNPZINJDRIRWCC-UHFFFAOYSA-N 498.374 3.558 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1 24763027 CBLOEDWICRKTMJ-DEOSSOPVSA-N 465.575 3.808 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2c(NC(=O)C3CC3)sc(C)c2C)cc1 25445759 ZGFPJOFUBKBZHO-UHFFFAOYSA-N 471.579 3.991 0 40 JHAB COc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1NC(C)=O 25746947 IXOSELYONCMZRC-UHFFFAOYSA-N 479.602 3.750 0 40 JHAB COc1ccc(-c2noc(CN(c3nccs3)S(=O)(=O)c3ccccc3)n2)cc1OC 25800550 BVMGMFGLIPPBBC-UHFFFAOYSA-N 458.521 3.606 0 40 JHAB CS(=O)(=O)c1ccc(F)c(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)c1 28643797 RLCRQPSSJRVNFW-UHFFFAOYSA-N 453.495 3.797 0 40 JHAB COCCNC(=O)c1c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCC2)sc2c1CCCC2 32907184 PYJDKWMWMQHCET-UHFFFAOYSA-N 488.581 3.746 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33149948 DVSUKAYWJWTTPH-QFIPXVFZSA-N 491.613 3.699 0 40 JHAB Cc1nnc(SCC(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)n1-c1ccccc1 33470034 NQVKCIQLJGOEBH-CPNJWEJPSA-N 497.577 3.660 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 34783179 SRAJBGDGYOOTRL-QFIPXVFZSA-N 489.519 3.790 0 40 JHAB aggregator CCOc1cc2c(cc1CNC(=O)c1cc(S(=O)(=O)N3CCCC3)ccc1Cl)O[C@@H](C)C2 39981640 FVPCBLNFMJPPTE-HNNXBMFYSA-N 478.998 3.777 0 40 JHAB COc1ccccc1N1CCN([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1 52569883 UZLRNDHSQJVNMP-QHCPKHFHSA-N 487.025 3.585 0 40 JHAB CN(C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1cccc(Cl)c1 57426544 IWLASOYZZJBNOD-UHFFFAOYSA-N 457.914 3.729 0 40 JHAB Cn1nc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O 58161309 SEOSKSQWLOJINE-UHFFFAOYSA-N 453.546 3.508 0 40 JHAB CCC[C@H]1CCc2nc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2C1 60309446 WZXOVHIJPOCNDT-SFHVURJKSA-N 477.652 3.640 0 40 JHAB O=C(Nc1nc2c(s1)C(=O)CCC2)c1cccc(C(=O)Nc2nc3c(s2)C(=O)CCC3)n1 62606677 DOEFNPOCOVBZGM-UHFFFAOYSA-N 467.532 3.537 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3)Oc3cc(C)ccc32)cc1 64986407 HLIBWISSTMDJHP-JOCHJYFZSA-N 456.495 3.738 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc(OC)c1 67318088 AMVUQCKEHUZZDQ-UHFFFAOYSA-N 483.484 3.769 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(Cl)c3C)c2C)cc1 67323220 ZRYXVDWHQWQVBB-UHFFFAOYSA-N 455.902 3.616 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@@H](C)NC(=O)OCc4ccccc4)C3)cc2n1 72341295 LUNFDYZPPXRCOT-NVXWUHKLSA-N 489.498 3.941 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 84750349 ZQUNDRRZRXIGNS-ZWOKBUDYSA-N 487.453 3.896 0 40 JHAB Cc1nc(-c2nc(-c3cc(C(=O)NCCN4CCOCC4)c4ccccn34)cs2)cs1 96154863 GYLKPXMTZZZQOU-UHFFFAOYSA-N 453.593 3.557 0 40 JHAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101220233 RHPRQVORZDVIRZ-SGNDLWITSA-N 478.476 3.903 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)/N=c3/sc4ccccc4n3C)CC2)cc1 104991357 CNZQKPMONORKTE-WCWDXBQESA-N 457.621 3.891 0 40 JHAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 106765710 OYTBAVVYFVQJPW-WJDWOHSUSA-N 453.358 3.897 0 40 JHAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 113949332 PFWWCVGYEFDVPE-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222401614 BMXXSNDQKBLYNX-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C(=O)N1CCOCC1 224034879 XPCKIPLLZKPPLX-UHFFFAOYSA-N 466.515 3.868 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)s2)cc1 224840902 DQVKTYVPMNUSKY-OAHLLOKOSA-N 460.581 3.624 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(C)c1)S(C)(=O)=O 224844594 UKFUCXSINLJVHQ-DEOSSOPVSA-N 457.640 3.842 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)ccc21 225161351 IJZXXKKUGWBUGL-AWEZNQCLSA-N 465.622 3.745 0 40 JHAB Cc1cccc([C@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)c1 225563373 AFZHAACIPVCDIC-XMMPIXPASA-N 450.560 3.535 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(F)(F)F)c2)CC1 225802354 LKJPZLKEUUBIPL-UHFFFAOYSA-N 454.514 3.872 0 40 JHAB CCN(CC(=O)Nc1cc(-c2csc(NC)n2)ccc1OC)S(=O)(=O)c1ccc(C)cc1 226071824 OHSQFBFKJUNLNR-UHFFFAOYSA-N 474.608 3.818 0 40 JHAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(Cc4ccccc4)CCN(C(C)=O)CC3)C2)n1 257223468 DXMOJQOQTHEOKM-SANMLTNESA-N 463.626 3.578 0 40 JHAB CN1CCN(C(=O)C[C@H]2CN(C(=O)C3CCC(F)(F)CC3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1 257250442 JMOAAMFSMGCBLD-UGKGYDQZSA-N 498.014 3.926 0 40 JHAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(CCCc2ccccc2)CCO1)N1CCOCC1 257271725 MZNOGNAJBPZCPP-AREMUKBSSA-N 473.013 3.672 0 40 JHAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 408661378 MNMACSOJJCJRNA-GOSISDBHSA-N 473.323 3.786 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 408663118 LGNRTPKOZYQVGI-UHFFFAOYSA-N 483.521 3.503 0 40 JHAB O=C1N/C(=C\c2cc(Br)c(I)o2)C(=O)N1Cc1ccc(F)cc1 408955064 VSWZTNMEWXJCEJ-SDQBBNPISA-N 491.054 3.879 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl 409027386 BTZVLQMKUVBSSB-UHFFFAOYSA-N 494.013 3.816 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccccc2)cc1 409059580 SFORDMNDNDEOQY-CLJLJLNGSA-O 455.582 3.857 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)cc1 409061185 XUGNKZWDDWFHPD-SVBPBHIXSA-O 485.608 3.866 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 409123126 FEIZHSGCLVMFNR-LZYBPNLTSA-N 492.303 3.847 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1 409176656 UMVCSJQWGGZUSX-MOSHPQCFSA-N 468.531 3.866 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)ccc1Cl 409272963 OMIPKPMZZCJHCC-GIJQJNRQSA-N 498.900 3.908 0 40 JHAB O=S(=O)(c1ccc(I)cc1)N1CCN(c2cccc3ccccc23)CC1 936480 CEQNAMSZRCTOIV-UHFFFAOYSA-N 478.355 3.955 0 40 JHAB O=C(CCC1CCCC1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334677 DTPFASLGWQWXAL-SFHVURJKSA-N 468.989 3.893 0 40 JHAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)c1 2688521 LZBKWHHQJQMZBG-UHFFFAOYSA-N 474.444 3.748 0 40 JHAB CCO[C@@]1(C)O[C@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2O1 5372745 ROLYREVEODSZNZ-REAMANMYSA-N 492.568 3.567 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCCc1ccccc1 8595346 BNOKFYNGEYLSDO-SANMLTNESA-N 492.000 3.978 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1 8625150 FMCCCDVAOWQXOU-HSZRJFAPSA-N 462.529 3.676 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)ccc2C)c1 8744964 OMHIXEXHRZCBMR-UHFFFAOYSA-N 462.531 3.522 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 8747054 WYBLPUQHGFLDCO-UHFFFAOYSA-N 473.938 3.627 0 40 JHAB Cc1nn(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c1S(=O)(=O)N1CCCCCC1 8755070 GIVCXMOBKZKBQZ-UHFFFAOYSA-N 466.412 3.608 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C 9261911 VDMRWZXFEMMPAA-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccccc1-c1ccccc1 9315023 DCZOIWXZYBHFHX-NRFANRHFSA-N 467.591 3.564 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccc(C)cc2)cc1 9392259 NDCUCUFAEMJLGB-XMMPIXPASA-N 499.614 3.915 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12 9396720 ZHRZIRVRSPNQSX-UHFFFAOYSA-N 450.413 3.936 0 40 JHAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9502510 VFKIAAYKBSTKOV-UHFFFAOYSA-N 470.482 3.519 0 40 JHAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)cc1 9614577 FGSQXVDFHDLNHN-GDLZYMKVSA-N 492.579 3.989 0 40 JHAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1)c1ccccn1 9630949 VKAFICOPPMMRJF-UHFFFAOYSA-N 472.954 3.625 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCC(c2ccccc2)=N1 9664502 OIHVIJLIQFTHFS-FQEVSTJZSA-N 465.554 3.992 0 40 JHAB CCC(=O)Nc1ccc(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1 9669513 JHRXVEVOQWPJKI-UHFFFAOYSA-N 451.430 3.884 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 9669814 STWHYZFKSXAAAC-INIZCTEOSA-N 489.619 3.808 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CNC(=O)c1ccc2c(c1)OCO2 9670773 LGLIMDPFKQYVJG-UHFFFAOYSA-N 471.307 3.826 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9745873 NAKJJQJJBRMJSU-JOCHJYFZSA-N 471.623 3.608 0 40 JHAB O=C(COc1cccc(C(F)(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1 9884376 KZTAUYYAWQUQDH-UHFFFAOYSA-N 457.202 3.598 0 40 JHAB COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OC)c2OC)c(OC)cc1Cl 9905548 BMNYIXVJWDYBPH-FQEVSTJZSA-N 485.928 3.894 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@]23CSc4[nH]c(=O)sc4[C@H]2c2ccccc2OC3=O)cc1 9914773 QRFOESBKNSYVKV-HOYKHHGWSA-N 496.566 3.785 0 40 JHAB O=C(O[C@H](C(=O)Nc1ccccc1Cl)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 9974371 UOSRTTBJFVQWJI-VQTJNVASSA-N 467.861 3.814 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2OC)ccc1N1CCCC1 10009900 GVCGDLFMUBWHQE-UHFFFAOYSA-N 451.976 3.889 0 40 JHAB Cc1cc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)nc(C(C)C)n1 10055188 OVAIBMACAXQZGP-UHFFFAOYSA-N 485.635 3.733 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C[C@H](NC(N)=O)c1ccccc1 10935142 JOBABCWKGGELQK-SFHVURJKSA-N 462.506 3.694 0 40 JHAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12535867 GQEPDNXWTIYRMX-UHFFFAOYSA-N 465.362 3.530 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3N3CCCCC3)C2)cc1 12638498 LDMSIYSOBFNWBH-IBGZPJMESA-N 457.596 3.725 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)N1N=C(c2cccs2)C[C@H]1c1ccco1 12685416 PZIFNOBJFGFJQB-HNNXBMFYSA-N 456.578 3.907 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(Cl)cc2Br)c1 12756817 XGHXNZDWCZNFLC-UHFFFAOYSA-N 491.791 3.856 0 40 JHAB COc1ccc(-c2csc(NC(=O)CCc3c(C)nc(C)[nH]c3=O)n2)cc1Br 12760224 CYCWQXANMQWFGD-UHFFFAOYSA-N 463.357 3.853 0 40 JHAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1 12785536 IUWVTAUNSZZRGC-SFHVURJKSA-N 489.585 3.587 0 40 JHAB COc1ccc(OC)c(-c2csc3nnc(SCC(=O)c4ccc5c(c4)NC(=O)CO5)n23)c1 12878956 MLQWUMWBHCLQFP-UHFFFAOYSA-N 482.543 3.781 0 40 JHAB COc1cc(CNC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc(OC)c1OC 12976655 DPRNZBNBPKXACX-UHFFFAOYSA-N 489.590 3.893 0 40 JHAB COc1ccc(C(=O)N(C)CCOc2cccc(C)c2)cc1S(=O)(=O)N1CCCCCC1 12977426 JKBHANRMMUNLHX-UHFFFAOYSA-N 460.596 3.719 0 40 JHAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 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474.579 3.600 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 16287086 VWMQPKAQORMKPS-WALYZNLASA-N 488.426 3.937 0 40 JHAB COC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3ccc(OC)cc3)cc12 16954736 APZBDWSJYQJQIZ-UHFFFAOYSA-N 454.533 3.984 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cc2ccccc2o1 17369257 YMKQHDAHIYZQBF-LJQANCHMSA-N 497.617 3.935 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236404 QNKVBXWFPIRMGS-HSZRJFAPSA-N 463.630 3.618 0 40 JHAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)Cc2ccc(Cl)cc2)c2cccnc2)ccc1F 19797380 HYCVJOFNYDHLIA-NRFANRHFSA-N 482.986 3.817 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)nc2s1 21884498 YYDJCSNKHNEPRW-UHFFFAOYSA-N 465.966 3.742 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@H](C)c1ccc(OC)c(OC)c1 22249092 UHMPYIZXRJPFHH-OAHLLOKOSA-N 485.002 3.644 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 22271677 IRBAGYLSHJMEDI-XMMPIXPASA-N 481.574 3.572 0 40 JHAB COc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 22287018 CBQAQJIWLWQMKH-UHFFFAOYSA-N 467.444 3.516 0 40 JHAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC 22875356 CBOKKGOQVGRUGH-QFIPXVFZSA-N 479.606 3.729 0 40 JHAB CCOc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1 23113439 LTHANBSYBSDEEA-QZTJIDSGSA-N 478.549 3.956 0 40 JHAB COc1cc(OC)c(OC)cc1CNC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 23290591 VIXYYDCMTUTLRY-UHFFFAOYSA-N 489.616 3.736 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 23483113 CKIROOZCHBHPOL-CVEARBPZSA-N 457.575 3.835 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610784 QCFDTQJOJISXBV-UHFFFAOYSA-N 464.971 3.697 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1cccc(Cl)c1Cl 24954512 HBKHVYGGDOBZMS-CYBMUJFWSA-N 477.300 3.564 0 40 JHAB Cc1cc(SCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c(C)cc1Br 25387544 UZGRTQMMKSWJPC-UHFFFAOYSA-N 497.436 3.989 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26090084 GJYPVZQTFLDYOL-UHFFFAOYSA-N 451.529 3.965 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCN(c2ccccc2)CC1 26109972 UGAFZHWCRDKNEP-LJQANCHMSA-N 496.460 3.884 0 40 JHAB CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3)n2)cc1 27023590 OVOBKLHIFOKRNH-UHFFFAOYSA-N 451.957 3.731 0 40 JHAB CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 31157734 GQHHHBATDOXAEP-MWFHSIGWSA-N 470.606 3.543 0 40 JHAB biogenic,in-vitro C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NC1CCN(Cc2ccccc2)CC1 32074961 TYAKJXCWMDHVCH-IBGZPJMESA-N 487.629 3.986 0 40 JHAB Cc1cc(C)n(CCCNC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)n1 32741860 CXXVULHCVZOKPY-UHFFFAOYSA-N 474.034 3.633 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 32747515 LMQSLFZXRPQSNK-FQEVSTJZSA-N 458.580 3.552 0 40 JHAB C[C@H](OC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21)C(=O)N1CCC(Cc2ccccc2)CC1 32842867 LZSLBHWMOVDWHC-PMACEKPBSA-N 464.562 3.604 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4ccc(C(=O)O)cc4)c4ccccc34)C2=O)o1 35153417 XSLNNJPGBWEGFW-MTJSOVHGSA-N 499.479 3.860 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 35387617 RDVLWBORXLQKOC-XPGKHFPBSA-N 493.519 3.659 0 40 JHAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12 36611048 FFSALBXSOSQVEY-BKSYNYJOSA-N 496.588 3.854 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)c(F)c5)nc34)n2)cc1 57503613 DIFKDUSUKPZZGW-UHFFFAOYSA-N 458.453 3.608 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)c(OC)c2c1OCO2 66087941 QUMGNFDRBOKFCB-CYBMUJFWSA-N 454.410 3.535 0 40 JHAB Cc1ccc(NC(=O)c2nnn(Cc3cccc(Br)c3)c2N)c(Br)c1 67240133 VTGWBFRLGJLLPB-UHFFFAOYSA-N 465.149 3.994 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67689725 VDFSWMWXKCGEBD-SANMLTNESA-N 492.620 3.695 0 40 JHAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)Nc2ccccc2)cc1 67896711 MTZSIGPPFRRSGW-RCZVLFRGSA-N 461.518 3.800 0 40 JHAB biogenic,in-vitro CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCc4cccnc4)cc32)n1 96156499 FMYNOZUTSXTJRU-HSZRJFAPSA-N 466.545 3.976 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)cc(OC)c3O)C2=O)o1 107778955 TZQZOCXACLJILB-MKMNVTDBSA-N 468.281 3.779 0 40 JHAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C(C)C)cc1 135635459 JJSJJLMOXHITNQ-DWLFOUALSA-N 482.650 3.861 0 40 JHAB COc1ccc(C2=NN(C(=O)COC(=O)C3C[C@H]4CCC[C@H](C3)C4=O)[C@@H](c3ccco3)C2)cc1 195528636 LZIYLWROSHBEFU-JBYIUTFZSA-N 464.518 3.905 0 40 JHAB Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1S(=O)(=O)N1CCCCCC1 216447642 DOTVNVQJBWAXDT-UHFFFAOYSA-N 452.580 3.675 0 40 JHAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1Cl 223131999 QWJAFPNBPNCOMG-XZOQPEGZSA-N 486.016 3.970 0 40 JHAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223156736 HEGJZKUCRIBNKM-DHIUTWEWSA-N 452.555 3.785 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1 223184407 UHDXLGYXFLHDFK-OAHLLOKOSA-N 454.976 3.781 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223193529 JJZASMMZVDDVLI-HSZRJFAPSA-N 487.666 3.792 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 223232511 QSNJFGGHUMTPEQ-UHFFFAOYSA-N 452.330 3.637 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223418784 VWXQBVFWBWWOPF-OAQYLSRUSA-N 491.629 3.622 0 40 JHAB CN(c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1)S(=O)(=O)c1ccccc1 223485850 AUAFVBCEOSEKQB-UHFFFAOYSA-N 464.587 3.990 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223679417 RBVUXDCIORZHDZ-UHFFFAOYSA-N 472.529 3.964 0 40 JHAB CC[C@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224102811 NDQRHYSEUSSZHG-LJQANCHMSA-N 469.003 3.705 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224111079 JWQBPMIVHNAGMA-HSZRJFAPSA-N 481.618 3.549 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 225383976 ZRQAWFWMVRLJQR-JOCHJYFZSA-N 456.583 3.979 0 40 JHAB C[C@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CC3)n2)C1 226003901 VUXJBZUQEGVVSV-OALUTQOASA-N 465.671 3.734 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257256003 KJRYJCBEVOXDCQ-QFIPXVFZSA-N 473.573 3.567 0 40 JHAB CCN1CCN(CCCNC(=O)[C@]2(Cc3cccc(-c4ccccc4OC)c3)CCCO2)CC1 257267425 MHGWVIMGSOTZLU-MUUNZHRXSA-N 465.638 3.598 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260999182 RJEPRQVEDNGADV-OALUTQOASA-N 494.057 3.746 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 408555186 FEVQWLPFESJAAB-QHCPKHFHSA-N 493.629 3.598 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1 408668474 UVTXQBBNELHOIR-USCONSEESA-N 464.518 3.806 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 408700256 BWVCAMHSIZNMNO-UHFFFAOYSA-N 499.677 3.564 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700759 LJCCUWKVGQAYBN-NRFANRHFSA-N 474.623 3.587 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 408701470 YLHDUOWNTXBHIC-QFIPXVFZSA-N 485.650 3.568 0 40 JHAB O=C(COC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)c1ccc(Br)cc1 408736967 KIMHWYYNQQEBHA-KRWDZBQOSA-N 460.280 3.503 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 408921069 RQSLDPIXIHJTBK-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408949842 SFRZCBZKYGTWOR-JYWRCUDFSA-N 489.380 3.724 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c(I)c3)C2=O)c1 408963136 MXKPFOLWNSSCNK-SXGWCWSVSA-N 494.310 3.980 0 40 JHAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C 409153716 MUFDSBXNGRSIIO-UHFFFAOYSA-N 485.585 3.812 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OC 409194819 NAJXRGLFVJBBCR-RGVLZGJSSA-N 470.503 3.540 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3cccc(CN4CCC[C@H]4C(N)=O)c3)nc(O)c2c1C 517485999 VCLQAMWHSABJKX-YJBOKZPZSA-N 499.662 3.724 0 40 JHAB O=C1CCCN1CCCOc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1 585270014 BHQZGSMOLHWVAP-UHFFFAOYSA-N 456.558 3.623 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCN4CCCCC4)c3)C2)cc1 585280952 UMKWWSOLHDOHBM-NDEPHWFRSA-N 468.638 3.892 0 40 JHAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCCN4CCCCCC4=O)c3)CC[C@@H]2O)c1 585281265 HROOTFRZCKKJMF-YTMVLYRLSA-N 496.648 3.543 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2CC)cc1 920620 CIIVMDYWKVUGRW-UHFFFAOYSA-N 491.614 3.865 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1 2629865 DARCFMAZDTZIQT-UHFFFAOYSA-N 471.491 3.779 0 40 JHAB COC(=O)c1sc2ncn3nc(CCn4nc(C(F)(F)F)cc4C4CC4)nc3c2c1C 2804455 PCGURVDZBAGKIF-UHFFFAOYSA-N 450.446 3.769 0 40 JHAB Cc1cc(I)ccc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1 3220030 OQFKMQGCFBJGLC-UHFFFAOYSA-N 469.250 3.884 0 40 JHAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 3319971 MAFSNGVGUXWBKQ-UHFFFAOYSA-N 464.971 3.725 0 40 JHAB O=C(OCCOc1cccc(Br)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 3351594 DXEPWRWFDKLJTF-UHFFFAOYSA-N 474.398 3.534 0 40 JHAB COc1ccc(-n2c(SCC(=O)N(C)Cc3cccs3)nc3ccc(O)cc3c2=O)cc1OC 3444555 CWWXAKCAHIQRSE-UHFFFAOYSA-N 497.598 3.921 0 40 JHAB Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 3524055 XZMCRHMDSWDQCL-UHFFFAOYSA-N 457.596 3.567 0 40 JHAB CC[C@@H](C)c1ccccc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 3553505 XBBFLKLBQPFCTI-NCUBBLFSSA-N 458.580 3.882 0 40 JHAB CC[C@H](C)[C@H](NC(=O)C1CCC(C)CC1)C(=O)NCCCN1CCN(c2ccccc2F)CC1 4762780 INDJOAMIQUHIKA-SEEQCCGUSA-N 474.665 3.811 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc1C 6146148 BUIFXXIIPXCIHA-UHFFFAOYSA-N 459.549 3.990 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 8444847 TULKMSSASUBNSW-WVWKGNOCSA-N 450.560 3.823 0 40 JHAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1 8690988 XKNAORMAYYNYQH-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 8828633 LUBCJAYZVPMNES-UHFFFAOYSA-N 461.444 3.512 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)sc2c1CCCC2 8845668 ALXVZZHEOZRQQH-UHFFFAOYSA-N 468.579 3.968 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1Cl 8897544 RPMMYDHBAREIGU-UHFFFAOYSA-N 481.405 3.797 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9125268 DOYXDIBMDDHXPY-UHFFFAOYSA-N 468.506 3.763 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2cnc3ccccc3n2)c1 9245779 WZUZKCNRTQYFJP-UHFFFAOYSA-N 453.568 3.513 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1nccs1 9263707 NDQQFLWPLRDTIT-LLVKDONJSA-N 450.977 3.708 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccc(Br)cc2)ccc1C 9317317 DWRIOZJLHQQPPX-UHFFFAOYSA-N 496.427 3.547 0 40 JHAB Cc1nc(-c2cccs2)sc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9336834 FOZHONFJNVYHPQ-UHFFFAOYSA-N 465.597 3.856 0 40 JHAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccccc2)cc1 9380966 SEYLJIWMXYKRCE-HSZRJFAPSA-N 469.588 3.907 0 40 JHAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)c1 9412859 ZPQRTPVPMFPLCR-OAHLLOKOSA-N 486.550 3.569 0 40 JHAB COc1ccc(OCCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 9416950 HEPPBGHYWFNPFU-UHFFFAOYSA-N 482.455 3.501 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1nc2ccccc2[nH]1 9464430 MFAFEWQFCJKFCB-INIZCTEOSA-N 452.515 3.870 0 40 JHAB Cc1ccccc1-c1nnn(CC(=O)Nc2ccc(Br)cc2Br)n1 9506855 KJQPYYXPHCYBTP-UHFFFAOYSA-N 451.122 3.812 0 40 JHAB Cn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1 9519011 HSTUPVPOELDAIP-UHFFFAOYSA-N 494.393 3.834 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)cc2)C1 9646487 VBSNUVARJZCZFI-IRXDYDNUSA-N 478.014 3.765 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1 9666662 HRIGNRNZLYVLGM-UHFFFAOYSA-N 459.575 3.901 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)C[C@@H]2C)c1 9673536 YYBYWUJNPWQTSZ-NRFANRHFSA-N 482.584 3.592 0 40 JHAB CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C(C)C)[C@@H]1CCS(=O)(=O)C1 9717162 MMGLOYNMWDDKIB-LJQANCHMSA-N 499.662 3.580 0 40 JHAB CN(c1ccc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1)S(C)(=O)=O 9797474 YYLHWMLGUDFXOW-UHFFFAOYSA-N 456.593 3.575 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9870386 YBEJBAIDFLTPDX-UHFFFAOYSA-N 480.586 3.670 0 40 JHAB O=C(Nc1nc2cc3c(cc2s1)OCO3)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187242 PJIWCRKUPQWIFR-SNVBAGLBSA-N 471.969 3.532 0 40 JHAB Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 10386046 LORSBNGZCHMEBZ-UHFFFAOYSA-N 489.384 3.764 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1 10406365 BRRLGXDABBMLRS-UHFFFAOYSA-N 452.458 3.830 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1C 10443487 HXGDJSPCBNATKV-AWEZNQCLSA-N 468.959 3.627 0 40 JHAB Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)CC2=O)cc1 10498508 SYDSHJDSHBFEGF-NRFANRHFSA-N 476.602 3.942 0 40 JHAB COc1ccc(CCn2c(SCCC(N)=O)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 11807892 VHUQXVLSHIAQTE-AWEZNQCLSA-N 487.647 3.810 0 40 JHAB COC(=O)c1cc(OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc(C(=O)OC)c1 12259809 BFDWOLJVAIRSDO-KRWDZBQOSA-N 490.512 3.768 0 40 JHAB O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc2c(c1)OCCO2 12377435 NMCMVEXMLSARCJ-UHFFFAOYSA-N 495.535 3.610 0 40 JHAB biogenic,in-vitro CCOc1ccc(NC(=O)[C@H](C)O)c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1 12411659 SABASKODCRZFES-HNNXBMFYSA-N 460.527 3.853 0 40 JHAB COc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1 12415254 OTJFRSKZIYIBHK-UHFFFAOYSA-N 454.527 3.619 0 40 JHAB Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444317 WQNHMQJIEXKOKV-UHFFFAOYSA-N 481.850 3.787 0 40 JHAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)C1=O 12507161 YTSIFPSTELUBFR-IBGZPJMESA-N 461.594 3.711 0 40 JHAB COc1ccc(NC(=O)c2oc3ccccc3c2CSC)cc1S(=O)(=O)N1CCOCC1 12549511 COGYDSYVCSRHOU-UHFFFAOYSA-N 476.576 3.578 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1cccc(OC)c1 12888169 PRSHHZQEAOIMQF-RRKWFCIASA-N 495.645 3.891 0 40 JHAB biogenic Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 13115278 RRGXPTGKIGOABR-UHFFFAOYSA-N 498.586 3.522 0 40 JHAB Cc1ccc(C(=O)c2c(NC(=O)CN3CCN(c4ncccn4)CC3)sc3c2CCCC3)cc1 13138190 QVUOWPRNWUJPSG-UHFFFAOYSA-N 475.618 3.717 0 40 JHAB COC(=O)C1CCN(C(=O)COc2c(Br)cc(Br)c3cccnc23)CC1 13140198 PWCKCJRTWMHVCP-UHFFFAOYSA-N 486.160 3.550 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1 13151113 XLIIWVWFPVRLGZ-HSZRJFAPSA-N 498.580 3.846 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCC1 13501871 DBDYGTSHRVJPCM-NRFANRHFSA-N 493.029 3.790 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 13552005 MUJUUOCMGIKXFU-HXUWFJFHSA-N 472.501 3.825 0 40 JHAB Cc1ccccc1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 13565369 GWZAFIHRDDTPKM-UHFFFAOYSA-N 456.612 3.818 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)c1 13944984 XOZLRIQNGIKWHJ-UHFFFAOYSA-N 453.568 3.859 0 40 JHAB O=C(COc1ccc(Cl)cc1Br)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 16024866 GCDYFKRYGNYZDK-UHFFFAOYSA-N 497.758 3.711 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)COC(=O)c2cn(Cc3ccccc3)c3ccccc23)c1C 16403149 KUUDRICGCCBZRU-UHFFFAOYSA-N 491.569 3.749 0 40 JHAB CCN(CC(=O)NCc1cccs1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 16563090 MRKOFNRZRSUFHP-SFHVURJKSA-N 456.593 3.719 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O 16619210 SBQOUWCHFVDNAH-MUUNZHRXSA-N 492.620 3.937 0 40 JHAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 18472064 AEQXHXVOKUNZED-SKPFHBQLSA-N 497.592 3.735 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc12 19824101 NVKZFYKKCQBJGX-OAQYLSRUSA-N 478.662 3.915 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)N[C@H](C)c1ccc(Br)cc1)S(C)(=O)=O 22252359 IOHVPTRQXPTKIU-CYBMUJFWSA-N 485.400 3.743 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CC[C@H](C)Sc3ccccc32)CC1 22256707 GURGDASGLDJGCI-KRWDZBQOSA-N 488.631 3.791 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)cc1 24989069 WHQWJBMNRDARKQ-FQEVSTJZSA-N 466.003 3.764 0 40 JHAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 25639534 FREGGHFFBYHRQY-FQEVSTJZSA-N 459.468 3.881 0 40 JHAB O=C(c1cccs1)N1CCN(C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 32721127 SKCTWKFVVZSQJA-JOCHJYFZSA-N 472.557 3.951 0 40 JHAB Cc1cc(Br)cc(Cl)c1OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 32741652 KJXFWUBOLOBLSR-OAHLLOKOSA-N 464.809 3.748 0 40 JHAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3sc4c(c3C(=O)c3ccccc3)CCCC4)nc2n1 32941825 SOYYVKAYGLVUAZ-UHFFFAOYSA-N 489.557 3.708 0 40 JHAB Nn1c(Cc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc2c(c1)CCC2 32957292 XPQKXHBBCMGAPB-UHFFFAOYSA-N 458.385 3.565 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c(C)c1 35529630 ZJBANSURQWSLKI-UHFFFAOYSA-N 460.533 3.603 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc(F)ccc1F 35587821 JBZKGLNJWYVHLW-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB COc1ccc(NC(=O)NCCC(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)cc1 40090752 GZEHPCNZXSZVER-HXUWFJFHSA-N 462.953 3.953 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3c(C)cccc3C)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC 41024966 DMCQEHAIPHQKOW-IBGZPJMESA-N 499.589 3.561 0 40 JHAB Cc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N(C)C)cc1 58159892 QZGMDBKCMYZRKW-DEOSSOPVSA-N 451.592 3.853 0 40 JHAB COc1ccc(CCNC(=O)Cn2cnc3cc(NC(=O)C4CCCC4)ccc32)cc1OC 61720615 XYFQVTZQRNJRTD-UHFFFAOYSA-N 450.539 3.541 0 40 JHAB COc1ccc(CCc2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1OC 95478977 WEBZSDWXIMIRCC-UHFFFAOYSA-N 450.495 3.620 0 40 JHAB O=C1/C(=C/NCCCN2CCOCC2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F 101278481 RMGBBWLCCFRHOY-KNTRCKAVSA-N 459.468 3.545 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(OCC)cc2)cc1 138671856 FJEWVFJUAQKMQT-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB O=C(N[C@H]1CCCc2ccccc21)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 216204681 PNRANISCPZBSPB-WIOPSUGQSA-N 462.571 3.978 0 40 JHAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223129754 VTZRFZZHFXVCSA-DEOSSOPVSA-N 472.029 3.528 0 40 JHAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1C 224105066 VYYGXRLOFWWHKX-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)c(OC)c1 224798903 PBRBMPGYGQSNJR-GOTSBHOMSA-N 475.578 3.597 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 225210954 YVGLNULGAPNZPJ-BUUDZMLXSA-N 491.617 3.824 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1)Nc1ccccc1 225513494 SXKLUPQRCUOZJP-RPBOFIJWSA-N 468.586 3.938 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(OC(C)C)c(OC)c3)ccc21 225731762 ZENKJUKYFSTPSI-UHFFFAOYSA-N 450.582 3.747 0 40 JHAB S=C(NCCCc1ccccc1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1 225965157 DQWKTDLQNXFLLZ-UHFFFAOYSA-N 488.661 3.795 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2OC)Cc2ccccc2)cc1C 226046035 UGXGGXIYXXTDCL-UHFFFAOYSA-N 498.601 3.528 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 226402648 CZOBSWUTGMTUCH-UXELZNRMSA-N 472.541 3.964 0 40 JHAB Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242548035 KZUVDLYIOIXBSS-WOIUINJBSA-N 450.988 3.810 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]54)[C@H]23)c(OC)c1 248250587 PEICCCXUSXMWKM-OTMRLVHASA-N 452.894 3.532 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)C[C@@H]3C[C@@H]21 257231105 GFGKFXRFOJEHCH-HPSBNLBRSA-N 464.562 3.744 0 40 JHAB Cc1nccn1CCCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 257253151 JXTVAZLPDUCIGZ-AREMUKBSSA-N 486.012 3.956 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccn1 257267391 MHCIWIGTVVMHTH-LJQANCHMSA-N 468.561 3.956 0 40 JHAB O=C(COc1ncnc2ccccc12)N1CCC[C@@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 257289728 PZXNVDIRZWEKQI-NTKDMRAZSA-N 453.926 3.891 0 40 JHAB CC(C)CN1C(=O)C2(CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)C[C@H]1Cc1ccccc1 257321992 WEFKDQNCEVODCS-HSZRJFAPSA-N 488.632 3.554 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)nc(C2(C)CCN(C)CC2)n1 257334165 YEUQVIUATLABLK-FQEVSTJZSA-N 462.594 3.846 0 40 JHAB Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)c1 408528673 KLOSBBDOCVBHLB-UHFFFAOYSA-N 494.569 3.625 0 40 JHAB Cc1nnc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)s1 408683657 IOOXJGOHDLHFLJ-URHSSXBZSA-N 467.976 3.798 0 40 JHAB CCOC(=O)CSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OC)cc2OC)N1 408993956 XRCQBTAPCRFECB-JOCHJYFZSA-N 469.563 3.913 0 40 JHAB Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1Cl 409103135 AXYMXMQWXQJABH-UHFFFAOYSA-N 452.765 3.729 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccccc1Br 409192602 CUAHHXNBZUTUQF-UHFFFAOYSA-N 475.364 3.945 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c1OCC(=O)O 409202698 SZLOLTYELSCDRV-WQRHYEAKSA-N 484.530 3.841 0 40 JHAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2ccccn2)Cc2cc(F)ccc21 643573374 ZEBOKFNRJPZWFA-UHFFFAOYSA-N 484.616 3.523 0 40 JHAB COc1ccc(CN2CC3(CCN(C(=O)c4cn5cc(Cl)ccc5n4)CC3)CC2=O)cc1 1565554546 UZFIAOCTWRDPIK-UHFFFAOYSA-N 452.942 3.651 0 40 JHAB O=C(N=c1cc[nH]cc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12 1857523974 BMOUOZDRMBLNSI-UHFFFAOYSA-N 497.386 3.547 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5cc(C)ccc5C)c4[nH]3)C2)cc1 1334057 WTUFIQGGGDNSKF-HXUWFJFHSA-N 456.550 3.508 0 40 JHAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cccc(C)c4)ccc3OCC)nc12 2272475 FNPSOXPKOUALPJ-UHFFFAOYSA-N 481.578 3.784 0 40 JHAB O=C(COC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2 2648077 STZNERXHVMULJN-QZTJIDSGSA-N 486.471 3.886 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nncn2-c2ccccc2)c(C(=O)OCC)c1C 2650716 YDFCERNZFSOXTR-UHFFFAOYSA-N 474.564 3.721 0 40 JHAB COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3OC)ccc2F)c1 3031414 ZOKATRSMKGAFBJ-UHFFFAOYSA-N 474.510 3.582 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccccc1OC(F)F 3282273 ACPTVUKXNJNNBR-UHFFFAOYSA-N 490.484 3.562 0 40 JHAB Cc1cc(C(=O)COn2nnc3ccc(Cl)cc32)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 3314055 YDTHQSSAJCLURS-UHFFFAOYSA-N 490.951 3.602 0 40 JHAB CCCN(C(=O)c1ccccc1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3350689 IHHBZURKOZXSNZ-UHFFFAOYSA-N 468.557 3.815 0 40 JHAB CCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1 4056927 ISHSFLHMLPPGKX-UHFFFAOYSA-N 474.590 3.631 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCC3)cc2c1 6196860 RLWIFEYKMTVTPN-QHCPKHFHSA-N 462.529 3.676 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC(C)CC3)cc2c1 6198340 ZQMNKEQBKPGMDJ-RUZDIDTESA-N 472.593 3.955 0 40 JHAB O=C(COc1ccccc1Cl)N[C@H]1CCCC[C@@H]1NC(=O)COc1ccccc1Cl 8400323 XULTUCAHXJPZEN-ROUUACIJSA-N 451.350 3.995 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607422 SIKNRKNRJAGDCV-UHFFFAOYSA-N 490.541 3.711 0 40 JHAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 8719797 UKDTVNOMGNCBNM-UHFFFAOYSA-N 480.977 3.826 0 40 JHAB CCc1ccc([C@@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 8749193 APIJYOXRBKTMEB-HSZRJFAPSA-N 470.616 3.851 0 40 JHAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)C(c3ccccc3)c3ccccc3)c2=O)c1 9016182 TXMPCPWGDLOGLU-UHFFFAOYSA-N 477.568 3.898 0 40 JHAB CCn1cc(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)c2ccccc21 9095901 UJOYRJCTMPZBIP-UHFFFAOYSA-N 451.527 3.834 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1 9223659 WGFQMZPWEYCHHE-UHFFFAOYSA-N 478.014 3.972 0 40 JHAB CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCCc1ccccc1 9462673 BDUYIDOCPZUMHQ-XIEYBQDHSA-N 478.570 3.599 0 40 JHAB COc1cc(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc(Cl)c1OC(C)C 9464072 HJVKSAMDXOUAJM-UHFFFAOYSA-N 480.993 3.527 0 40 JHAB CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(Cn4nnc(-c5ccccc5)n4)nnc23)cc1 9507395 AHZVTHHJKHGEDP-UHFFFAOYSA-N 498.934 3.787 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1Cl 9525924 HQWQDEFHSVTNGD-KRWDZBQOSA-N 485.968 3.621 0 40 JHAB Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1 9541997 CLXYHQNHQPNMJL-UHFFFAOYSA-N 477.447 3.938 0 40 JHAB Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 9553180 NHFMCKXGCFQPEX-UHFFFAOYSA-N 467.497 3.515 0 40 JHAB CCOc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1S(=O)(=O)N1CCCCC1 9605330 FFAIGZAATSXPOW-UHFFFAOYSA-N 485.606 3.635 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OC(F)(F)F)cc1 9662810 ZIIRVTRWYAMIGG-UHFFFAOYSA-N 464.849 3.512 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)cc1 9828651 AZTLSWHBSXSMAJ-UHFFFAOYSA-N 482.381 3.896 0 40 JHAB Cc1c(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C 9861419 YCMPMJQFEADERM-UHFFFAOYSA-N 473.508 3.926 0 40 JHAB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OC 9892605 FCYJFHPNBNLHRE-VIZOYTHASA-N 458.330 3.844 0 40 JHAB CCCn1c(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nc2ccccc2c1=O 10022293 AWHIVYROCWSUJK-KRWDZBQOSA-N 466.607 3.947 0 40 JHAB C[C@@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)cccc2[C@@H]1C 10025585 RNOMPZDWQCQYEH-OLZOCXBDSA-N 485.425 3.542 0 40 JHAB COC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc(C(=O)OC)c1 10362777 FKBUYQPXZZQCQB-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2cc(Cl)ccc2OC)cc1 11612785 OSFWCMHZGHXIDL-MRXNPFEDSA-N 452.960 3.929 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1nnn2-c1cccc(Cl)c1 11758634 BHIBCIAPPBFZPG-UHFFFAOYSA-N 468.926 3.771 0 40 JHAB Cc1ccc(C)c(OCCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c1 12569615 NIAYYNNLRJRARC-UHFFFAOYSA-N 466.969 3.620 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)nc2cc(S(N)(=O)=O)ccc21 12628109 BDXNZMSMLFFMDO-SNVBAGLBSA-N 456.952 3.615 0 40 JHAB C[C@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)C1 12713207 DJPOUMBJJBPFTG-OYHNWAKOSA-N 450.543 3.570 0 40 JHAB CCOc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OC 12868297 NWEDQBJJSLDPDY-UHFFFAOYSA-N 474.623 3.770 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccccc1 12888964 VALKJOLTPXTPLD-PFRWVPFRSA-N 465.619 3.882 0 40 JHAB biogenic O=C(CN1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1Cl 12919654 RFASLNQGVDTCML-UHFFFAOYSA-N 492.801 3.848 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)c(Cl)c1 12923510 LUGIDRZTSIMOSM-UHFFFAOYSA-N 453.008 3.829 0 40 JHAB CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13039034 RDAGYPYIBPNPSE-UHFFFAOYSA-N 491.013 3.610 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccc(C)cc1 13497472 NYNHGOZBEZMKOA-RUZDIDTESA-N 475.524 3.734 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13505063 AEHKLPUIJRAYQE-HSZRJFAPSA-N 487.589 3.844 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c(C)c1 13507371 MTQSTHQRASUMTL-VWLOTQADSA-N 474.561 3.855 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](OC(=O)CNC(=O)c1ccc(OC)c(OC)c1)c1ccccc1 13522218 KRZHIBSAKYDNMT-RUZDIDTESA-N 492.528 3.756 0 40 JHAB COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCn3ccnc3)o2)cc1 13729803 UNXSLVJVSPCBAA-UHFFFAOYSA-N 496.545 3.653 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 14412690 ADVFENQALDTGMT-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 15183014 NDGKNLJBLHFMNZ-UHFFFAOYSA-N 470.391 3.992 0 40 JHAB Cn1c(Cc2ccccc2)nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1=S 15514335 MQFAEPAOHOWVEZ-UHFFFAOYSA-N 458.975 3.883 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccccc1 15969177 WJHHXTHCLJXEMZ-DHMIZTNRSA-N 496.954 3.989 0 40 JHAB biogenic COc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1 16228219 VUJYRBYIEYPPRE-UHFFFAOYSA-N 460.983 3.907 0 40 JHAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4ccc(F)c(F)c4)nc32)cc1 16839208 GACXTTGVXNDUBY-UHFFFAOYSA-N 461.432 3.854 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 16973993 YEWGEDNCIPQMTN-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 17965741 DDRGITLVHAAKQB-UHFFFAOYSA-N 458.971 3.547 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1 18244784 BLMJDRRQNXTQKG-OFAXGOBFSA-N 458.514 3.718 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)N[C@H](C)c2cc3ccccc3o2)C(C)C)c1 18469680 LKVOVSLBQGLFAY-GYCJOSAFSA-N 482.533 3.625 0 40 JHAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2)N1CCCN1CCOCC1 19882257 AMOJYTSMDYBUGJ-OAQYLSRUSA-N 483.362 3.823 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl 20046091 NFXIWRADBKJETN-UHFFFAOYSA-N 456.973 3.618 0 40 JHAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1 20438518 JKGFOIGGPUTHIY-UHFFFAOYSA-N 462.579 3.935 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccccc1SCC(=O)NCCOC 21999761 HSWBTONEXYHTKZ-UHFFFAOYSA-N 471.531 3.821 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3ccccc3c2)c1 23120006 LNTSLWJRZZDLFR-UHFFFAOYSA-N 467.591 3.959 0 40 JHAB Cc1cc(=O)oc2cc(OC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc12 23396778 YEVORCFQCHDJOL-OAHLLOKOSA-N 461.923 3.761 0 40 JHAB Cc1ccc(CN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 28609471 QLELTWRDECLKNM-QGZVFWFLSA-N 459.340 3.596 0 40 JHAB Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)CC2)c1C 30779141 GSLASUGACYIZFU-HXUWFJFHSA-N 476.042 3.706 0 40 JHAB CC[C@@H](OC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)C(=O)Nc1cc(C)on1 31632485 IMHGBEWCOFWXPZ-MRXNPFEDSA-N 457.556 3.781 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1OC 32859801 NJGHCRLYZAQHRX-OAHLLOKOSA-N 473.957 3.973 0 40 JHAB O=C(CCNc1ncccn1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 32926100 JTLQKFLJEGRUGU-UHFFFAOYSA-N 481.578 3.884 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OC(C)(C)C)c(OC)c3)C2=O)o1 34846637 XOQGSGIPMNDRNN-DHDCSXOGSA-N 462.886 3.998 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 36308545 VSLZFERWXVVUNH-RUZDIDTESA-N 481.556 3.741 0 40 JHAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 40717786 KZZGPRMHMJQYIG-UHFFFAOYSA-N 468.623 3.582 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 44873844 XJFSYEZMYGYKGY-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3Cl)nc3[nH]ncc3c2=O)cc1 51316547 XZCDDTOJYAPSTG-UHFFFAOYSA-N 487.944 3.709 0 40 JHAB COc1ccc(NC(=O)[C@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 57122085 ANTSMUIYRJDMHY-JUXOCIIHSA-N 458.356 3.878 0 40 JHAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)COc4ccccc4C)c3)nn12 57316514 GSROXEVQSIAMCN-UHFFFAOYSA-N 452.565 3.616 0 40 JHAB Cc1cc(Br)ccc1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2sccc21 57486100 AYPYLOZZEHIEKP-UHFFFAOYSA-N 450.358 3.590 0 40 JHAB COc1ccccc1OCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O 62001710 OSNAWTFVPLZAHG-CXUHLZMHSA-N 469.534 3.852 0 40 JHAB biogenic Cc1ccc(NC(=O)NCCc2nccn2C(F)F)cc1NC(=O)NCCc1nccn1C(F)F 62613547 DQSCFVGQDBRZCX-UHFFFAOYSA-N 496.469 3.907 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(CCCOC)c(=O)c21 65113541 AGGGIJCNEYHDKV-UHFFFAOYSA-N 488.544 3.717 0 40 JHAB CC(C)(C)n1cnnc1SCC(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 95948381 IOWAAOZQPJZJRY-UHFFFAOYSA-N 460.581 3.960 0 40 JHAB COc1ccc(-c2noc(-c3cccn3CC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1F 98211427 YZFRMGWEVIVCSF-UHFFFAOYSA-N 479.487 3.841 0 40 JHAB COC(=O)c1cn(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c2ccccc12 222606689 VRUZKNRBVKJSNC-UHFFFAOYSA-N 470.547 3.546 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 223403775 WENCVNLHRKLZSL-UHFFFAOYSA-N 470.642 3.722 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)c2C)cc1 223852501 ONCGYTHWOIMULH-GOSISDBHSA-N 486.615 3.999 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224254955 ALGUANXPHIOLAY-RUZDIDTESA-N 499.677 3.936 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 224402583 PSZLIRJMKQOXAZ-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224821105 WZQUWRZPRUOMAM-SFHVURJKSA-N 464.031 3.797 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cc(C(F)(F)F)ccc1Cl 224988886 SKELFDCRCMQZHP-UHFFFAOYSA-N 491.919 3.600 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 224999586 LHEMNYXLGZQNNN-MRXNPFEDSA-N 463.372 3.780 0 40 JHAB Cc1nc(-c2cccc(NC(=S)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cs1 225218520 OGBUJRXVQRCPJU-UHFFFAOYSA-N 488.660 3.626 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502487 GJHKPABPTMQWOD-NRFANRHFSA-N 487.666 3.826 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(Cl)cc4)no3)ccc21 225735603 RLNKBHZMYXFCCW-UHFFFAOYSA-N 464.956 3.655 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1nnc(SC(C)C)s1 225808844 RJZMTQLTOZTRJA-UHFFFAOYSA-N 470.642 3.720 0 40 JHAB COc1cccc(N(CC(=O)N2CCOc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)c1 226058943 XQUXCGPOQBDQQS-UHFFFAOYSA-N 482.558 3.633 0 40 JHAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCN4CCOCC4)CC3)CO[C@H]21 257284464 PCUNQHKJZAVZSG-XUZZJYLKSA-N 472.626 3.665 0 40 JHAB CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCS/C2=C/c2csc(Nc3ccc(F)cc3)n2)C1 260658814 QCCMFWLCDSYRPP-UZUMKDMXSA-N 496.655 3.961 0 40 JHAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408554928 FEPCCNMCHOMXTF-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408606028 LAQIUSFLDCPPRP-HNNXBMFYSA-N 475.332 3.566 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c1 408614410 BXSMDRHRKUCZOI-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)c1 408614619 FKJRPCVUFVOOFO-GOSISDBHSA-N 463.559 3.743 0 40 JHAB CCc1nc(S/C(=C\c2cc(Br)cc(I)c2O)C(=O)O)n[nH]1 408632194 OQDWNKRJSQTUHU-WTKPLQERSA-N 496.124 3.658 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)c1 408663348 HVIVMHMGJFDFPW-UHFFFAOYSA-N 461.312 3.942 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408673968 YCIMQEXIEJSXKT-IWMITWMQSA-N 464.905 3.754 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3C2=O)s1 408689454 RYISAKNGVKJIPH-UHFFFAOYSA-N 491.312 3.749 0 40 JHAB COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C(=O)N1CCC(C)CC1 408705821 OCZQKINENFKVFU-UHFFFAOYSA-N 462.637 3.946 0 40 JHAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 409376031 SLFSTCYWFFERAN-INIZCTEOSA-N 476.320 3.586 0 40 JHAB Cn1c2ccccc2c2cc(S(=O)(=O)N3CCN(C(=O)Cc4ccccc4F)CC3)ccc21 620624034 FSVHNXSDDNYRGY-UHFFFAOYSA-N 465.550 3.546 0 40 JHAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)Cc2ccccc21 643555172 VGEPNOCOASJWOX-UHFFFAOYSA-N 493.608 3.714 0 40 JHAB Cn1cnc(CN2CCO[C@@]3(CCCCc4ccccc4OCCN(Cc4ccccc4)C3=O)C2)c1 643559431 WIAVTYXRJCYPCX-LJAQVGFWSA-N 488.632 3.825 0 40 JHAB CC(C)Oc1cccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c1 1565555525 CDQHJYHWICLDDL-UHSQPCAPSA-N 485.584 3.906 0 40 JHAB CCc1nnc(N2CCCN(C(=O)CC3CCCC3)CC2)n1CCc1ccc(NC(C)=O)cc1 1614012884 YAGWGCXCVYLJNH-UHFFFAOYSA-N 466.630 3.661 0 40 JHAB CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(OC)cc3)n2)cc1 797072 ZJLPIVGBTUGZFL-UHFFFAOYSA-N 456.506 3.802 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC 878791 ZHEHHFBUMBLNPM-WUXMJOGZSA-N 468.535 3.563 0 40 JHAB CCC(C)(C)n1nnnc1CN(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1373622 CBCXGBVVLYQYLR-UHFFFAOYSA-N 490.608 3.922 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4C)CC3)cc21 2324599 WAPSAXPMVPUAGD-UHFFFAOYSA-N 468.554 3.686 0 40 JHAB Cc1cccc(N2C(=O)C[C@H](N(Cc3c(C)nn(C)c3C)C(=S)NCc3ccccc3)C2=O)c1 2768662 DYMFSLQVCOVCRQ-QHCPKHFHSA-N 475.618 3.554 0 40 JHAB CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1 3052233 DPFJZIONMZKUCO-UHFFFAOYSA-N 481.505 3.703 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)sc2c1CC[C@H](C)C2 3269902 VBKSTHUTWQLFCL-ODCWNRFASA-N 483.590 3.845 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 3505975 ZUNCEJWZSZPWRD-UHFFFAOYSA-N 469.529 3.698 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)cc2)C1 4177427 DUAUJWUGOQNYPH-OAGGEKHMSA-N 489.663 3.891 0 40 JHAB COc1cc(/C=C/C(=O)Nc2cccnc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 6143157 DQCSJLXOMDKKJJ-MDZDMXLPSA-N 465.531 3.502 0 40 JHAB CSCC[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)c1nc2ccccc2[nH]1 6147930 VBRKKJGYZREJBU-SFHVURJKSA-N 467.016 3.691 0 40 JHAB COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1C 8621447 GIJYDQFZDXMONU-LJQANCHMSA-N 459.546 3.991 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 8715998 TZESHOCZBAGTLY-LBPRGKRZSA-N 498.479 3.959 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1c(C)cc(Br)cc1Cl 8749738 GVWFYRYFCJINCL-UHFFFAOYSA-N 491.791 3.687 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8915303 XMEUPPXATYYXRF-QGZVFWFLSA-N 489.977 3.983 0 40 JHAB COc1cccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@@]23C(=O)Nc2ccccc23)c1 9187190 REDWEQKWIVFIBS-ATIYNZHBSA-N 458.470 3.793 0 40 JHAB CN(C(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O)[C@@H]1CCCc2ccccc21 9222494 OXDPSPKNBKBAGH-XXBNENTESA-N 470.367 3.752 0 40 JHAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9292897 PCKYTUNVYIJAOE-MRXNPFEDSA-N 479.968 3.785 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)ccc2C)cn3CC)CC1 9435456 KNLCIVYCEGRTSD-UHFFFAOYSA-N 471.598 3.752 0 40 JHAB CS(=O)(=O)NC1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1 9516583 LBYOCWIWYFRWDF-UHFFFAOYSA-N 488.407 3.818 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1Cl 9525923 HQWQDEFHSVTNGD-QGZVFWFLSA-N 485.968 3.621 0 40 JHAB Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1sc2ccccc2c1Cl 9545060 RQAJYRQUPOBKTK-UHFFFAOYSA-N 473.967 3.664 0 40 JHAB CCCCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9669952 WFSMOGJFMSCFMK-FQEVSTJZSA-N 458.609 3.596 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 9713696 AATHJKFTDAPNQH-JKSUJKDBSA-N 482.585 3.885 0 40 JHAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc12 9832383 HIKFVYUHISQPPE-GJZGRUSLSA-N 459.593 3.909 0 40 JHAB Cc1c(NC(=O)CCCC(=O)Nc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 9850898 WAJACMRTTZUJFG-UHFFFAOYSA-N 471.355 3.994 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C 9993334 HULHKGIJINRQTP-UHFFFAOYSA-N 456.417 3.674 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(Br)cc2)c1 10060082 ALDXDFIAKRMEPV-LJQANCHMSA-N 470.327 3.985 0 40 JHAB CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 11443411 MHQAYVZPSZIRFT-AWEZNQCLSA-N 499.058 3.670 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCCCCC3)c12 11696176 MXSFWWFEPXSBNC-INIZCTEOSA-N 458.609 3.844 0 40 JHAB Cc1c(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)oc2ccccc12 11914047 IEVPLSWEAGDOOO-CYBMUJFWSA-N 452.326 3.926 0 40 JHAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 12062795 NTUGXJFGYHYYMO-GAJHUEQPSA-N 497.569 3.713 0 40 JHAB O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)Nc1ccccc1C(=O)NC1CC1 12215991 BEAMTECQVCKVQB-UHFFFAOYSA-N 480.594 3.533 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(C2CCCCC2)[C@H](C)C(=O)NC2CCCCC2)cc1 12473600 NAANEMUKIOBZBY-JJVXONKQSA-N 489.682 3.681 0 40 JHAB Cc1ccc(-c2noc(CCC(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)n2)cc1 12585339 DNCKMLFLEAUAEP-UHFFFAOYSA-N 466.519 3.688 0 40 JHAB CCn1c(CSc2nccn2-c2ccccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12629152 RGIQZXRFHRTHBD-UHFFFAOYSA-N 497.646 3.864 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1 12702671 BTENIORTQIOZNQ-XMMPIXPASA-N 492.580 3.518 0 40 JHAB COc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)N(C)C)cc1 12737725 TXZHMHIBDGYGRH-OAQYLSRUSA-N 480.565 3.692 0 40 JHAB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)Nc1ccc(I)cc1 12758129 PIRZEWJRISEUMC-NRFANRHFSA-N 489.313 3.617 0 40 JHAB C[C@]1(CSc2ccccc2C(=O)NCC(c2ccccc2)c2ccccc2)NC(=O)NC1=O 12773230 PBPKLNGHKREBIB-AREMUKBSSA-N 459.571 3.939 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)cc2C1=O 12808809 OWZSQBOTDYNLPB-UHFFFAOYSA-N 486.366 3.864 0 40 JHAB CC(C)(C)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 12844896 PORUAEIZEBENKJ-XDHUDOTRSA-N 462.493 3.792 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C 12889341 BZCACPRAIPBULF-BKSPAHHJSA-N 481.618 3.501 0 40 JHAB biogenic O=C(COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 13129844 OMUJVZGPKMNRIY-ROUUACIJSA-N 484.961 3.924 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498686 KVHWAHOVFYNDDR-XMMPIXPASA-N 494.571 3.708 0 40 JHAB CCN(c1ccc(OCC(=O)Nc2cccc(NC(C)=O)c2)cc1)S(=O)(=O)c1ccccc1 13585050 AEKWMUSSNPDZBB-UHFFFAOYSA-N 467.547 3.878 0 40 JHAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc([C@@H]4SCC(=O)N4CCc4ccccc4)cc3)ccc21 13945478 JPYYYMUPDWJDTA-SANMLTNESA-N 486.597 3.946 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 14095639 BIWCKODXOXWFNF-AREMUKBSSA-N 453.558 3.866 0 40 JHAB CCOc1c(Br)cc(Br)cc1[C@H]1NC(=O)N(C)C(C)=C1C(=O)OC 15016026 HSIYZXJGHVAICQ-CYBMUJFWSA-N 462.138 3.753 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 16308465 CDBBAOTYDMDDIE-OXJNMPFZSA-N 488.997 3.651 0 40 JHAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@]23C(=O)N(C)c2ccccc23)cc1 16742490 HUHORLHRLCGCLY-MUUNZHRXSA-N 466.493 3.720 0 40 JHAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OCC)cc3)c(O)n2)cc1 16840691 RHZNAONTQSKDOO-UHFFFAOYSA-N 489.575 3.543 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21 16949408 POPAJDHOFUBGED-JOCHJYFZSA-N 485.544 3.915 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)cc1 18408639 WJOWGOXPTWWATN-IBGZPJMESA-N 463.943 3.745 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 19869097 FBIULDFTCWLJDP-UHFFFAOYSA-N 467.522 3.780 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc12 19973180 GKMDOWISAJRKRS-XMMPIXPASA-N 471.609 3.798 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20047098 GCTVVOFRMMQLKT-GOSISDBHSA-N 484.574 3.785 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c(C)c1 20416279 WCORFGNVNQFCBZ-UHFFFAOYSA-N 491.614 3.576 0 40 JHAB COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc(OC)c(OC)c4)c3n2)cc1 21663767 CXKUSDTZQHHOPQ-UHFFFAOYSA-N 484.512 3.981 0 40 JHAB COc1ccccc1N(CC(=O)N1CCc2sccc2C1)S(=O)(=O)c1ccc(F)cc1 22101506 CFRUMCLBBWFYJQ-UHFFFAOYSA-N 460.552 3.676 0 40 JHAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 22266709 TUDPUGGHKZKRHI-HSZRJFAPSA-N 459.502 3.890 0 40 JHAB COc1cc([C@@H](c2sc3ncnn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 22610014 RTRQSKXQCQLBDV-FQEVSTJZSA-N 499.568 3.573 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)c1C 22780593 PRBYEWKBBYIVBU-UHFFFAOYSA-N 477.653 3.879 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(NC[C@H](C)O)nc3ccccc32)cc1 28914957 SPVOEAVWIJYELS-KRWDZBQOSA-N 473.533 3.729 0 40 JHAB COc1cc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc(Cl)c1OC 30063207 XPNMJGMNEOILTL-UHFFFAOYSA-N 464.971 3.735 0 40 JHAB C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 30595734 APRAKBMYFDZJDO-INIZCTEOSA-N 481.540 3.528 0 40 JHAB Cc1ccccc1[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 30854062 KPCZFUXSPMZLFF-VWLOTQADSA-N 464.587 3.844 0 40 JHAB CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 32622246 OTFBFBMPLFBEAA-HSZRJFAPSA-N 498.963 3.818 0 40 JHAB C[C@@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1 32691625 PEFSIHBWQFLHRC-QGZVFWFLSA-N 462.543 3.550 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)cc2)cc1 32772867 OEGAHXLPTIYDNP-INIZCTEOSA-N 465.531 3.792 0 40 JHAB COc1ccc(CCC(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1 32789169 DERWXNFDPQDQCN-UHFFFAOYSA-N 453.564 3.965 0 40 JHAB CCCCn1nc(C(=O)Nc2n[nH]c3c2c(C)nn3-c2ccc(F)cc2)c2ccccc2c1=O 32934746 QVKMUFOSXUTVCS-UHFFFAOYSA-N 459.485 3.958 0 40 JHAB COc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C)no4)c(=O)c32)cc1Cl 33281115 QJFYTLUDJXWTTD-UHFFFAOYSA-N 492.923 3.700 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 33642141 RAKXGMAGHQGOLD-UHFFFAOYSA-N 468.531 3.908 0 40 JHAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 33658169 DPBMYPWDXWWLGE-OAHLLOKOSA-N 488.013 3.936 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc2ccccc12 33692535 AVRGPDLHZGIILT-UHFFFAOYSA-N 463.538 3.811 0 40 JHAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 33936991 NEUXMWIDNOCFFC-VWNXMTODSA-N 480.613 3.988 0 40 JHAB COc1ccc(C)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 35447160 GDJZIJGXNCOWAD-UHFFFAOYSA-N 496.618 3.546 0 40 JHAB O=C(O)CCn1cc([C@@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21 36358867 OSZAYZIPNYTVJH-OGPASDKVSA-N 465.525 3.712 0 40 JHAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C3CCN(C(=O)COc4ccccc4)CC3)n2)C1 40086845 RDHKJBCFTJBYIX-KDURUIRLSA-N 470.639 3.877 0 40 JHAB CN(C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)c1ccc(Br)cn1 40139064 GGXFRRNPTDIHGN-NSHDSACASA-N 453.134 3.623 0 40 JHAB COc1cccc(-c2c3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc3nc3nc(C)nn23)c1 40398506 BRIPUDVFHULLTE-UHFFFAOYSA-N 471.517 3.683 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 44846092 OTJILHMHSNNURG-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB COc1ccc(Cc2nn(CN3CCC(NC(=O)NC4CCCCC4)CC3)c(=S)o2)cc1 48340481 YQJQKBWFJVXYLD-UHFFFAOYSA-N 459.616 3.859 0 40 JHAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 57316301 BMVDNSYFCAWKML-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB CCCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)[C@@H]1CCCN(Cc2ccccc2)C1 58202975 ISUJWOOALZWXGW-HSZRJFAPSA-N 455.624 3.526 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12 64590551 AVGHCWDERHDPRL-UHFFFAOYSA-N 483.600 3.955 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689614 LMGBWJUSIVAVGP-XMMPIXPASA-N 499.011 3.650 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2=O)c1 67694902 CQMMESSBDGHKAC-UHFFFAOYSA-N 485.949 3.582 0 40 JHAB O=C(COc1ccccc1)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2CCCc2ccccc2)cc1 67896610 JGRQNWNARJHMQW-LEAFIULHSA-N 474.557 3.598 0 40 JHAB biogenic,in-vitro O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 84522843 JIPRGRAKGYQJHN-LLGFUMIMSA-N 484.478 3.963 0 40 JHAB O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 91364294 JOAHVPNLVYCSAN-PIXQIBFHSA-N 464.445 3.989 0 40 JHAB in-vitro CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cc(Cl)c3c(c2)OCO3)CCO1 96231191 GTVRTUDPFSMKMQ-GTNSWQLSSA-N 451.932 3.876 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102760665 JWRCGTJYUIJFDO-CQOQZXRMSA-N 478.476 3.903 0 40 JHAB COc1cccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 216443692 CCANOJMLXPCKDK-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 222588836 RKRZEXNBKLCHTF-AWEZNQCLSA-N 453.377 3.985 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222988943 YBYVZYAAGKJNSS-QFIPXVFZSA-N 487.666 3.875 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 223078812 AJTJXKLJYFQVRU-OAHLLOKOSA-N 461.356 3.664 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccccc2Cl)cc1 223358490 HBBJKUFNNSNHMF-UHFFFAOYSA-N 459.058 3.732 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 223674531 ADMNKLAVEZZREV-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 224058374 IKQCINQKSKFSEC-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224724576 RXHBLAXFAFGSRF-QFIPXVFZSA-N 499.677 3.790 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225065520 GSTWFTUNYDPOHH-RTBURBONSA-N 494.057 3.746 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225105181 COZXTIIBHCHKIT-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225756562 GEXUPVWHIWOOGD-BFUOFWGJSA-N 468.522 3.547 0 40 JHAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 225906873 YJUSBJHXKBWIHH-GOSISDBHSA-N 484.449 3.609 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1C 226058084 ZTUNRCNANITVMV-UHFFFAOYSA-N 486.594 3.750 0 40 JHAB COC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C 253590492 YQWMVPHLXAVIRH-YJPDVFLKSA-N 488.621 3.805 0 40 JHAB biogenic,in-vitro O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2ccc(F)cn2)CCO1)N1CCCCC1 257239127 HOBHCQFWPCJXQE-DEOSSOPVSA-N 461.965 3.927 0 40 JHAB COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)CN2Cc1ccc(Cl)cc1 257255004 KFSBFZMCCOZUFD-YPAWHYETSA-N 458.986 3.820 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)C[C@H]2c2ccccc2OC)c1 257303476 SHKOWFFSDZFSQF-QHCPKHFHSA-N 460.534 3.888 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)c1 408655909 SEBHKUFVOWKFFD-VQPPSCEASA-N 466.921 3.786 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408667161 QJTHWUBFJVFTCI-FKARDDIWSA-N 472.541 3.964 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408670130 XEFRQQFMQZKESE-OHOGDBNVSA-N 482.920 3.846 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2CC)cc1 409060962 XJRCJHNMAJKUNL-UHFFFAOYSA-N 481.622 3.903 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccccc1 409145854 SEQQVUYMYMAWBZ-GOSISDBHSA-N 451.548 3.582 0 40 JHAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1 409154380 NWWDKBZJBLMOFS-UHFFFAOYSA-N 471.558 3.504 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1Cl 409206428 JJGSXAWKRBXRAG-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB Cc1ccc(CC(=O)N2CCC([C@@H]3C(=O)Nc4ccc(C(=O)NCc5cccnc5)cc43)CC2)cc1 585113200 BUDWBHAPPWBKMC-MHZLTWQESA-N 482.584 3.837 0 40 JHAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2Cl)CCO1)N1CCOCC1 585287615 ZOJCOXGHAGFKSB-XMMPIXPASA-N 493.387 3.533 0 40 JHAB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(OC(=O)c3ccccc3)cc2)n2ncnc2N1 703555 OMFRDJSSGHQNSF-JOCHJYFZSA-N 452.474 3.820 0 40 JHAB O=C(c1ccccc1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 1363975 DZSJHJHWXFAFPV-FQEVSTJZSA-N 466.563 3.541 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccnc2)cc1 1441006 LLUSBNWZDYYIDK-OAQYLSRUSA-N 464.522 3.760 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1 1907056 OBXQWCJTQXJVMD-UHFFFAOYSA-N 476.514 3.746 0 40 JHAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(S[C@H](C)C(=O)N5CCOCC5)nnc4c23)CO1 2445873 AGCUMSWCEQBUOK-GTJPDFRWSA-N 493.680 3.642 0 40 JHAB CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 2581138 JFLIEUQNMSCCTP-LEWJYISDSA-N 452.507 3.988 0 40 JHAB COc1cc2c(cc1NC(=O)[C@H](C)N1C(=O)c3ccccc3S1(=O)=O)oc1ccccc12 2647718 GYQKDYVLCBZMLI-ZDUSSCGKSA-N 450.472 3.766 0 40 JHAB CC(C)Cn1c(N)c(-c2nc(-c3ccco3)c(C(=O)c3cc(F)ccc3F)s2)c(=O)n(C)c1=O 2659390 SDOOCBDOSFNGAH-UHFFFAOYSA-N 486.500 3.678 0 40 JHAB O=S(=O)(NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1 3116671 VCIJHWDYIUVWAB-UHFFFAOYSA-N 483.343 3.508 0 40 JHAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc(=O)oc2c1 3511246 NLMFANGZOZBRTK-UHFFFAOYSA-N 463.511 3.937 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 4356194 BSUJTCRUKJEMHV-HSZRJFAPSA-N 492.511 3.807 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccco2)n1Cc1ccccc1 8895489 CWKCPUQDDYFEAK-UHFFFAOYSA-N 466.544 3.523 0 40 JHAB CCOCCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1ccncc1 8901742 YZOMHTMZCPHWKN-KRWDZBQOSA-N 480.594 3.623 0 40 JHAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 9088505 GUIWBLFXCDTZAV-KIHHCIJBSA-N 453.473 3.583 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)N(C)C 9208712 RUEPKGZMZGQDBI-MRXNPFEDSA-N 482.585 3.887 0 40 JHAB C[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)C(=O)Nc1ccc2c(c1)OCO2 9219720 QNWOUBNSEIPROH-LLVKDONJSA-N 458.268 3.752 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3c[nH]c4ccc(Br)cc34)C2=O)cc1 9260558 YXVSQHGUJRTLMI-QGMBQPNBSA-N 453.296 3.770 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)n1Cc1ccco1 9284002 RSOKMCKSTRKWEK-AKJBCIBTSA-N 483.565 3.609 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC(C)C 9431952 HXCDSQAVRCTVFY-SANMLTNESA-N 464.493 3.813 0 40 JHAB CCn1c(CSc2nnc(-c3ccncc3)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9467023 PFQPJZMCGZKMCP-UHFFFAOYSA-N 483.623 3.587 0 40 JHAB CCN(CC)Cc1nc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c2c(C)c(C)sc2n1 9575374 ICIUVWDYQPVIQE-UHFFFAOYSA-N 491.665 3.709 0 40 JHAB O=C1CN(CC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)CCN1 9908457 MZSOJEKAYWVFOR-UHFFFAOYSA-N 472.261 3.631 0 40 JHAB COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10042461 RLGZUTPTVCVFAD-ZDLGFXPLSA-N 488.408 3.896 0 40 JHAB C[C@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)c1ccc(Br)cc1 10213212 KTVWHUUDAFYXAY-JXFKEZNVSA-N 499.361 3.804 0 40 JHAB CCCN(C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)[C@H](C)C(=O)Nc1cccc(Cl)c1 10806613 IJYRLFQHVZMQBA-JKSUJKDBSA-N 478.014 3.930 0 40 JHAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCO[C@@H](C)C4)n(Cc4ccco4)c(=O)c23)C1 11066963 XLUGQVSXOWFXAK-GJZGRUSLSA-N 473.620 3.564 0 40 JHAB Cc1nc(COc2ccc(C(=O)OCC(=O)c3cc(C)n(-c4nccs4)c3C)cc2)no1 12074341 PGYMRPDZLCHNMD-UHFFFAOYSA-N 452.492 3.861 0 40 JHAB CC[C@H](C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1 12444296 VTECXGZKJJKVFG-IBGZPJMESA-N 453.506 3.735 0 40 JHAB CCc1cccc2c(C(=O)[C@H](OC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)c3ccccc3)c[nH]c12 12596275 BQMFVWGKSAZTIB-AREMUKBSSA-N 481.508 3.901 0 40 JHAB O=C([C@@H]1CN(C(=O)c2ccc(COc3ccccc3)cc2)c2ccccc2O1)N1CCOCC1 12684408 MRYDJLFDUCBSLL-VWLOTQADSA-N 458.514 3.532 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)sc2c1CCCC2 12707093 CXEDQUKVSGBUHY-UHFFFAOYSA-N 494.602 3.751 0 40 JHAB COCCn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 12775070 JNAYCULNMUSZRN-RNXZQOMOSA-N 455.628 3.800 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 12781786 DEEIWJJIDXVLMI-HNNXBMFYSA-N 485.631 3.654 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)C1=O 12809643 RVFBJJFPIYVDBZ-OAQYLSRUSA-N 464.305 3.560 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCc2ccco2)C(=O)[C@]31C 12863475 MYVUNWXPTBRFIH-MHZLTWQESA-N 484.512 3.940 0 40 JHAB biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2 12888635 DHBXELRHJZGGKP-SFHVURJKSA-N 478.501 3.708 0 40 JHAB biogenic O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H]1c1nc2ccccc2s1 12932707 LXOBUWZVSRIPGO-GOSISDBHSA-N 492.022 3.948 0 40 JHAB Fc1ccccc1N1CCN([C@H](c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 13505178 FEEQWNZNWQJONU-RUZDIDTESA-N 472.524 3.501 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508799 NBVIZDDMJBMXOE-SANMLTNESA-N 471.561 3.585 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1C 13670774 VBEGEYMJPPJFJI-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3cccc4ccccc34)CC2)s1 13786300 FXUIMINJHLYWTD-UHFFFAOYSA-N 495.649 3.832 0 40 JHAB COc1ccc(NC(=O)c2ccccc2COc2ccccc2)cc1S(=O)(=O)N1CCOCC1 14181037 DULZJVMONMRQDQ-UHFFFAOYSA-N 482.558 3.547 0 40 JHAB Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C 14467070 WDNREAMGFUDMSH-UHFFFAOYSA-N 495.532 3.668 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1ccc(F)cc1 17249964 MCTBDWGZXBLOJD-UHFFFAOYSA-N 452.467 3.911 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Br)c2)C1 19857779 STTGAFJFAAMCCC-MRXNPFEDSA-N 451.386 3.938 0 40 JHAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)ccc2s1 20019321 CTTNSXIZCMJMLH-UHFFFAOYSA-N 488.587 3.926 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1 20061039 OFXWAACIFRBNNU-UHFFFAOYSA-N 493.994 3.546 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1 20488374 IHFOUFZCDBFDRX-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 20611120 QFXWXDZTHUYYEM-QUIZSENMSA-N 496.954 3.989 0 40 JHAB biogenic COc1cc(C(=O)N[C@H](C(=O)Nc2ccc(OC(F)F)cc2)C(C)C)cc(OC)c1OC 21875767 MVVNUXWSGVLSQL-SFHVURJKSA-N 452.454 3.707 0 40 JHAB COc1cc(CN[C@@H](C)[C@H](O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 22108421 BEGYHYMLVWORMA-SIBVEZHUSA-N 459.550 3.770 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(NC(=O)C3CC3)cc2)c1 22196725 SHJDRLPIXGKIFH-UHFFFAOYSA-N 481.530 3.802 0 40 JHAB Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1 23181295 RELLPZMESAZHJA-NBGIEHNGSA-N 494.636 3.880 0 40 JHAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1C)C(C)C 25258366 XOTHEGATXMRNBW-DEOSSOPVSA-N 452.599 3.539 0 40 JHAB CCCS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(-n3ncc(C(=O)OCC)c3C)c2)c1 25991564 OUTPSWRUPGXCSJ-UHFFFAOYSA-N 470.551 3.761 0 40 JHAB COc1ccccc1-c1cc(COC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)on1 26279984 QEBUOHNXIHATPM-UHFFFAOYSA-N 470.547 3.811 0 40 JHAB COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)sc2c1CCC2 28405053 SSPMUFRUOYIORN-UHFFFAOYSA-N 454.548 3.979 0 40 JHAB Cc1c([C@@H](C)NC(=O)Cn2ncc3ccccc3c2=O)cnn1-c1cccc(C(F)(F)F)c1 30785926 FOUPCAILYOFJDR-CQSZACIVSA-N 455.440 3.787 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O 32915782 WOXDTUKGSZBXLQ-MRXNPFEDSA-N 451.401 3.544 0 40 JHAB O=C(COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)Nc1ccccc1C(=O)NC1CCCC1 32945124 JCXCIHFDCTXOSG-UHFFFAOYSA-N 492.576 3.785 0 40 JHAB Cc1sc2nc(-c3cccnc3)nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1C 33010746 XLQBQPIDQRJNLU-NRFANRHFSA-N 487.585 3.859 0 40 JHAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc(F)cc2)CC1 33170206 RPCGVQONQSJCEX-UHFFFAOYSA-N 453.543 3.682 0 40 JHAB Cc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCCN3CCOCC3)c(Cl)nc2c1 33435697 BFNDIEPOCRZNMZ-MOHJPFBDSA-N 493.007 3.806 0 40 JHAB Cc1ccc2nc(SCC(=O)NCCN3C(=O)S/C(=C/c4ccc5c(c4)OCO5)C3=O)[nH]c2c1 33466656 XGTSKUNOYYTSRX-VXLYETTFSA-N 496.570 3.545 0 40 JHAB C[C@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)C[C@H](C)O1 34759493 QZYCXSVZOZEFLU-HOTGVXAUSA-N 457.983 3.826 0 40 JHAB CCOc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 34848981 SHUPLKVSVWGNSL-ZSOIEALJSA-N 483.702 3.974 0 40 JHAB O=C1C[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)CN1CCc1c[nH]c2ccc(F)cc12 35558751 PWULREFCIGVEEP-SFHVURJKSA-N 468.960 3.700 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1 36569451 QLEZWMBSJJAGKY-CTNGQTDRSA-N 483.366 3.614 0 40 JHAB CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1ccccc1F 38191275 IFAWMYOLIPRLAM-MRXNPFEDSA-N 461.291 3.742 0 40 JHAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1 48311193 QVZBQSVFPXCHDN-UHFFFAOYSA-N 487.582 3.500 0 40 JHAB CCCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1=O 51357727 TWQPCESTHYVRCE-UHFFFAOYSA-N 459.930 3.663 0 40 JHAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)Nc1cccc(C(F)(F)F)c1 57506703 BMNBMECXDSTVPD-UHFFFAOYSA-N 455.487 3.673 0 40 JHAB COc1ccc(CCNC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)cc1OC 57527916 GAIHZURVOPYLDQ-UHFFFAOYSA-N 455.942 3.557 0 40 JHAB CCOC(=O)N1CCN(c2ccc(NCc3cc4ccc(OC)cc4[nH]c3=O)c(C)c2)CC1 57728949 BGLJXGNVPUSKCP-UHFFFAOYSA-N 450.539 3.736 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67205045 ZCOQNGZTFIKOCJ-XMMPIXPASA-N 496.995 3.536 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccccc5)c(=O)n4ccn3n2)cc1 67290727 HURKKMKOFYTXQV-UHFFFAOYSA-N 456.506 3.628 0 40 JHAB CCc1ccc(CNC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317648 ATUDNUSQZOUJNC-UHFFFAOYSA-N 476.499 3.538 0 40 JHAB COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Oc1ccccc1 79670356 QHXZEFVOWPTIFC-PMACEKPBSA-N 493.601 3.543 0 40 JHAB COCCN(CCOC)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C 84169446 AUNHWUIJHZWHQK-QGZVFWFLSA-N 480.700 3.908 0 40 JHAB CC(C)[C@@H](C(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1)N1C[C@@H](C)O[C@H](C)C1 84706014 WICHQHIYRQSFCR-OPYAIIAOSA-N 451.011 3.540 0 40 JHAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cc3cccc4c3n(c2=O)CCC4)CCO1 96231842 XFIFQKKRRLBTIN-IIBYNOLFSA-N 480.590 3.755 0 40 JHAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCc1cc4c(cc1Br)OCCO4)(C3)C2 101469258 WSHOZEKBQVJMOL-RNXMBNEDSA-N 464.356 3.739 0 40 JHAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NC[C@H]1CC[C@H](C(=O)O)CC1 101559847 NKHPKUWUFDZUQS-WOVMCDHWSA-N 451.475 3.552 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O)N1CCOCC1 106692829 WNKQIOYBCRRRNX-BOPFTXTBSA-N 477.336 3.604 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccco2)cc1OC 222884971 UFLGDXYDVZVGFB-KRWDZBQOSA-N 454.498 3.712 0 40 JHAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 223844098 DBVPOCJFYOWCMM-SFHVURJKSA-N 486.615 3.547 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 224129191 JZEQOLWIFWXUOK-QFIPXVFZSA-N 494.057 3.830 0 40 JHAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3OC)cc2)S(C)(=O)=O)cc1 224704762 JOSCLJSWFRCYIJ-UHFFFAOYSA-N 498.601 3.869 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224996725 VRMVEEZMFDRHIR-WOJBJXKFSA-N 491.629 3.704 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225275865 GCUZKTGKUDHIGS-HSZRJFAPSA-N 491.629 3.706 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225545852 SFKTYXJVPBTPKK-KRWDZBQOSA-N 475.998 3.615 0 40 JHAB O=C1CN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c2ccccc2N1 225790360 POSLJCZQKYYRDH-UHFFFAOYSA-N 485.974 3.912 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247778287 YWZHPRQSLIDCNG-NGSHPTGOSA-N 479.492 3.569 0 40 JHAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)cc2O1 257198768 IBBOWHCQFLNGOV-FMIMRNNVSA-N 480.605 3.936 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)cc1 257199914 ABGJSTNJQKVAIY-LJQANCHMSA-N 457.534 3.813 0 40 JHAB Cc1nc2cc(CCC(=O)N3CCC[C@@H]3c3ccnc4c(C(=O)NC5CCCC5)cnn34)ccc2[nH]1 257202077 AKISVFQIPAMMQU-HSZRJFAPSA-N 485.592 3.883 0 40 JHAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc3c(c2)OCCO3)cc1 257209030 BORCSBDDXHDJJA-LPPUWEFUSA-N 452.551 3.773 0 40 JHAB C[C@]1(O)CCN(Cc2cc(OCc3ccccc3)ccc2OCC(N)=O)C[C@@H]1Oc1cccc(F)c1 257311840 ULFNQBDVZOLXCP-XCZPVHLTSA-N 494.563 3.673 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc4ccccc34)C2)cc1 260743289 ONSBFZUQTPGNCZ-NRFANRHFSA-N 452.576 3.956 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1Cl 260886196 GRGCNDQXPHFISH-GOSISDBHSA-N 464.031 3.715 0 40 JHAB O=C(Nc1cccc(Br)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408588951 DFEQHETYCOZFTL-HXUWFJFHSA-N 459.365 3.977 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3OC)C2)cc1Cl 408635987 NBQKEQUEYHNIRO-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1C 408664421 BYVBZYKHRPBIEP-HXUWFJFHSA-N 466.534 3.651 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c1 408677756 RGIBXVOJSINOIH-UHFFFAOYSA-N 471.510 3.911 0 40 JHAB O=C(O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 408877838 YUCLRDOOWCKZBL-PXNMLYILSA-N 480.420 3.844 0 40 JHAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409065181 DWJKQHCXQDMENX-DNQXCXABSA-O 461.973 3.731 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 409163290 OYFVZUCXGOLJNB-NRFANRHFSA-N 467.595 3.990 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC 409236267 FYHBXVSSJZUIRC-WOJGMQOQSA-N 458.898 3.774 0 40 JHAB O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 520646040 ADEXJRWFIMURFT-VCXBPWIGSA-N 456.652 3.907 0 40 JHAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CC[C@@]2(O)CCCC[C@H]2C1 604404766 RPEXSXAEOLQVFQ-XECDKEEKSA-N 473.573 3.735 0 40 JHAB biogenic CCOc1ccc2c(c1)cc(C(=O)N1CCN(C)CCCN(C(=O)COC)c3ccccc3C1)n2C 643555069 SRXQMSNGCAGEAK-UHFFFAOYSA-N 492.620 3.534 0 40 JHAB O=C(/C=C/c1cccs1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556697 RLCZDVUZKLKWEV-BOHSSSMXSA-N 459.571 3.580 0 40 JHAB CC1=C(C(N)=O)[C@H](c2ccc(Br)cc2)N2NC(SCc3ccccc3F)=NC2=N1 958583 BTMWYEKZPFPPDO-KRWDZBQOSA-N 474.359 3.868 0 40 JHAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 993283 OVZRHFTWIZJDOL-QGZVFWFLSA-N 488.334 3.793 0 40 JHAB CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)c1ccc(OC)cc1 2294047 GKNQZFZULTZMPF-UHFFFAOYSA-N 477.604 3.855 0 40 JHAB CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccc(N5CCOCC5)cc4)C3=O)sc2c1 2686424 QSHITKSKBWPGFW-HXUWFJFHSA-N 469.588 3.956 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCc3ccccc32)c1 3229251 LDGXATJATJVOMF-UHFFFAOYSA-N 484.961 3.911 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(C)cc3)nnc12 3473426 JSSUENZTTVWKPG-UHFFFAOYSA-N 499.596 3.818 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)cc1Cl 8597630 JZRNXBIWLAENEI-RUZDIDTESA-N 496.972 3.818 0 40 JHAB COc1ccc(C(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)s2)cc1 8860177 LGISZBOLTLXMMG-INIZCTEOSA-N 482.587 3.822 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc(Cl)c2)cc1 8860835 VMBKVOFUYBHOBH-UHFFFAOYSA-N 487.965 3.860 0 40 JHAB COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 8918884 HPMXWEPDIWACSW-UHFFFAOYSA-N 478.567 3.672 0 40 JHAB COc1ccc([C@H](NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c2ccccc2)cc1 9056488 SJRSCWIROKAIQF-RUZDIDTESA-N 497.642 3.873 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)CC1 9095385 NHXTYUJFGUFQKO-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3C)CC2=O)cc1 9234703 IKYYCJGAURFAOG-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 9263773 NFYDBTVQOHNHER-WMLDXEAASA-N 450.008 3.920 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2s1 9330591 JBDVBIHKRAHNCK-LLVKDONJSA-N 468.457 3.805 0 40 JHAB CC(C)CCN(C(=O)c1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9506808 NTDPJRTWUMEFNV-UHFFFAOYSA-N 485.382 3.623 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9509362 WUAYQKWLQUYMNB-UHFFFAOYSA-N 465.531 3.657 0 40 JHAB COCCCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2sc3c(c2c1=O)CCC3 9509606 VFKNWGQSQWUYFF-UHFFFAOYSA-N 482.631 3.712 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCc1ccc(N2CCCC2=O)cc1 9592271 LIXZYWZLHTZJBK-UHFFFAOYSA-N 464.572 3.630 0 40 JHAB COc1cc(C)c(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 9641702 NMSIEPAFTHWUDN-UHFFFAOYSA-N 467.971 3.810 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)C1=O 9789285 TVSDGVDZQRPJLW-CUNXSJBXSA-N 486.528 3.823 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1c(C)cc(C)cc12 9872160 XHAHTHLQIBCYDI-VWLOTQADSA-N 480.590 3.793 0 40 JHAB C[C@@H]1Oc2ccccc2N(CCC(=O)O[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)C1=O 10765453 JBSLJCWHGVTLCF-DLBZAZTESA-N 471.579 3.945 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 11341097 RAVFHHIBDVWYJQ-OAHLLOKOSA-N 499.452 3.898 0 40 JHAB CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2Cl)sc(C(N)=O)c1C 11399581 JRCSGDQEYHPCEJ-UHFFFAOYSA-N 475.748 3.766 0 40 JHAB CCc1ccc(N2C(=O)N(CC(=O)NCc3cccc(OC)c3)c3ccccc3S2(=O)=O)cc1 12414817 LIXUHPNPPAVIFA-UHFFFAOYSA-N 479.558 3.709 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(F)cc2F)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415351 BLXNZEIESLCXJU-UHFFFAOYSA-N 486.460 3.550 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)c(C)c3)c2=O)c1 12415859 QIDHLNGUDUNSEF-UHFFFAOYSA-N 484.574 3.571 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)cc2)cc1 12526453 CIGCPJUIQITVOM-UHFFFAOYSA-N 495.601 3.857 0 40 JHAB CCOc1ccc(Oc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)cc2)cc1 12532511 OHDZOTZORWSIIH-UHFFFAOYSA-N 467.503 3.959 0 40 JHAB NC(=O)[C@H]1CN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc2O1 12596493 MNEQAUDEMKEVAF-OAQYLSRUSA-N 498.461 3.649 0 40 JHAB Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N4CCC[C@@H]4c4ccc5c(c4)OCCCO5)cnc32)c1 12680078 QZBQTCWVFBCBTI-HSZRJFAPSA-N 499.571 3.724 0 40 JHAB CCNC(=O)NC(=O)[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 12689458 HMZFHBULIJQGGQ-SJLPKXTDSA-N 471.608 3.865 0 40 JHAB CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 12821986 KJINOSZWARPPJE-LJQANCHMSA-N 478.636 3.702 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(CC)ccc2[nH]c1=O 13498455 KIHZBKXNRULTHI-DEOSSOPVSA-N 492.580 3.633 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498943 RVGFLUALERGKLS-QFIPXVFZSA-N 454.619 3.858 0 40 JHAB COc1cc(C(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)ccc1OCc1ccccc1 14095371 IEHBYKXIRRKRMH-HHHXNRCGSA-N 473.529 3.862 0 40 JHAB CCOC(=O)C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2s1)c1ccc(OCC)c(OC)c1 15441509 CNEVGWRUPVOVOH-QGZVFWFLSA-N 495.557 3.741 0 40 JHAB C[C@H](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1 15642910 YADRLPFBQQQRSR-HXUWFJFHSA-N 471.623 3.830 0 40 JHAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)N1CCN(c2ccc(F)cc2)CC1 15829702 ZIRKYERVHAAEGC-UHFFFAOYSA-N 482.610 3.798 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 16000995 HZWRDYGRQQRKPO-WDEBQMKVSA-N 486.355 3.742 0 40 JHAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C 16742228 MEVURLIWWMQUBN-KRWDZBQOSA-N 466.446 3.939 0 40 JHAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 19823577 AJNBQUCFPDVUPN-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccccc2OC)cc1 20011165 BTQLODZOSQQBHY-HXUWFJFHSA-N 482.602 3.815 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C2CCCCC2)cc1OC 20011395 RZVPTGHCKJWJPT-UHFFFAOYSA-N 468.522 3.944 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 20451348 AQCLSTUVTGUCEG-UHFFFAOYSA-N 454.976 3.528 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc2s1 21884486 SIBHUNPZGMXECU-UHFFFAOYSA-N 495.992 3.507 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)cc1 22271579 ZRLLOEXYLWSWJK-HSZRJFAPSA-N 484.574 3.631 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccccc2F)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697699 BZDYMDWSGBDOMH-VWLOTQADSA-N 469.532 3.699 0 40 JHAB CCOC(=O)Cc1nnc(SCc2cc(-c3ccccc3OC)no2)n1Cc1ccco1 24877583 LFUNFXSUCHEJMH-UHFFFAOYSA-N 454.508 3.981 0 40 JHAB COc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)C(C)C 25053118 MUJRLLHKJUWBJE-HXUWFJFHSA-N 450.004 3.509 0 40 JHAB O=C(CNC(=O)c1ccc2ccccc2c1)OCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1 32858263 SZDLLLWBGCEIIK-NRFANRHFSA-N 471.469 3.677 0 40 JHAB Cc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1F 32996155 SOSGWOVSTNWIFE-UHFFFAOYSA-N 478.553 3.928 0 40 JHAB O=c1ccc(-c2ccc3c(c2)OCO3)nn1CCc1nc(-c2ccc(Br)cc2)no1 33309757 ZUNYNDKXEZKNCH-UHFFFAOYSA-N 467.279 3.694 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(C)cc1 33922232 QBWPEESTXDKYLE-SRKIZSPNSA-N 470.953 3.899 0 40 JHAB O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCC(c1ccccc1)c1ccccc1 36589827 BXNCHYSFTVJZQN-HSZRJFAPSA-N 485.540 3.769 0 40 JHAB COc1ccc2nc(Nc3nc(-c4cnc(N5CCCCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 39383656 QIUYZMXKZKCQIC-UHFFFAOYSA-N 458.526 3.529 0 40 JHAB CCc1ccc(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)cc1 41089869 NUQUYJRDMJCQTC-UHFFFAOYSA-N 454.939 3.729 0 40 JHAB CC(C)c1ccc([C@@H](NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2cccs2)cc1 57331828 KBKGWCFWJOXCPE-OAQYLSRUSA-N 454.596 3.836 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57640990 VUUBSPMEXPGBDN-UKILVPOCSA-N 488.592 3.856 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NC1CCCC1)c1ccccc1 59490169 PXQWMEXFCLEUAZ-UHFFFAOYSA-N 467.385 3.712 0 40 JHAB COC(=O)CCNC(=O)/C=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1 62715629 MUYVDAGGPMHJCW-BQYQJAHWSA-N 466.303 3.868 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2Cl)c1=O 67205633 TYFWHXYSUQKNDE-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)Nc1ccc(Br)cc1F 67219710 QYCKXXQAMSOWAE-UHFFFAOYSA-N 484.376 3.555 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCCC1=CCCCC1 67291505 FCKOOBGNPIUYRO-UHFFFAOYSA-N 456.587 3.978 0 40 JHAB c1cnn(CCN(CCCOc2ccc3c(c2)OCO3)CCCOc2ccc3c(c2)OCO3)c1 69819980 AHMCWYRDQWZNTN-UHFFFAOYSA-N 467.522 3.581 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(CCOc3ccccc3Cl)CC2)c1C 96503682 CEKHMPXJDPVSLA-SFHVURJKSA-N 461.990 3.729 0 40 JHAB CC(=O)CCc1ccc(OCC(=O)N2CCC[C@H](CNC(=O)Nc3ccc(C)cc3)C2)cc1 97212257 YFLPOXCHDXEYFI-JOCHJYFZSA-N 451.567 3.956 0 40 JHAB Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n(C)c12 100821265 BWUFXAUGWCIHDO-YWODRAIWSA-N 457.621 3.956 0 40 JHAB CCc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@@H]3C2=O)cc1 101261156 HJPKJXBHDCJOLN-ROUUACIJSA-N 481.310 3.555 0 40 JHAB C[C@@]12C[C@H](c3ccccc3O1)n1c(s/c(=C\c3ccc(OCc4ccc(F)cc4F)o3)c1=O)=N2 102449505 JENIROLGYHMQMN-VWIKJCQMSA-N 480.492 3.910 0 40 JHAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223109534 YLDWQZRYEIAKBY-OAQYLSRUSA-N 495.041 3.758 0 40 JHAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223129812 VTZRFZZHFXVCSA-XMMPIXPASA-N 472.029 3.528 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223172105 VKKJXLRWANDSEW-OAQYLSRUSA-N 494.057 3.683 0 40 JHAB CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223529059 UBFXWRXWNWMYOG-SANMLTNESA-N 462.546 3.771 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224153394 TWERIGRSOQIATG-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(OC)cc2)S1(=O)=O 224570322 UACNSKVEGIVZKM-UHFFFAOYSA-N 478.570 3.820 0 40 JHAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 224590032 ZHNCLENWCVILHB-UHFFFAOYSA-N 487.390 3.974 0 40 JHAB COc1ccc(CNC(=O)CCCN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1OC 224865444 RYGIBTTXLRTQFE-UHFFFAOYSA-N 474.501 3.585 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1 224926264 ZNBFBPZANCLYJL-CQSZACIVSA-N 461.034 3.731 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225460414 AYDWLAZKCYGCAE-HXUWFJFHSA-N 473.639 3.518 0 40 JHAB COc1ccc2c(c1)CCC[C@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225554014 KTPGKMYIGFYNSW-VGOFRKELSA-N 462.999 3.943 0 40 JHAB CCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225731293 NNJONOHZIAAJMA-UHFFFAOYSA-N 480.999 3.754 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)cc1OC 225823248 ZHEUTCIEUGBMGY-UHFFFAOYSA-N 496.379 3.655 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 225880021 DEXCYBZGTBIXCF-MRXNPFEDSA-N 450.988 3.768 0 40 JHAB Cc1cc(Nc2cc([C@H]3CCCN(C(=O)CN(C(=O)C4CC4)c4ccccc4)C3)nc(C)n2)[nH]n1 257236774 HDTAZQBZHOLQTL-FQEVSTJZSA-N 473.581 3.709 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260759625 FMTOGMMTLRBVNG-OAQYLSRUSA-N 499.677 3.800 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 260853434 YIPQKZXWAPEIDM-MRXNPFEDSA-N 483.030 3.996 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260979994 AVTLVUDFDGTUNL-UXHICEINSA-N 491.629 3.558 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261020756 IFKPPVLFLSBGIL-OALUTQOASA-N 494.057 3.746 0 40 JHAB O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)C(=O)Nc1ccc(Br)cc1 408563731 WXCNIGLNGXMUNQ-UHFFFAOYSA-N 462.325 3.705 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1C 408577970 JQYCTWRTFKAMEM-FQEVSTJZSA-N 485.540 3.954 0 40 JHAB COc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408592827 OULOVVHIHXYMKW-UHFFFAOYSA-N 466.987 3.920 0 40 JHAB COCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1C 408617826 DJEDFLDKNUHQKL-UHFFFAOYSA-N 450.866 3.844 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 408669901 PMFXPJHPMKQGJI-QGZVFWFLSA-N 472.925 3.832 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 408863666 PXTAUIJICIOSGU-NLZIUFDSSA-N 493.629 3.542 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1OC 409065281 FNXJLNJYLYPRPS-RCJLJJIKSA-O 478.956 3.682 0 40 JHAB O=C(Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21)N1CCOCC1 409126454 PBBFLEKYIZDFRF-KQWNVCNZSA-N 475.570 3.779 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)cc1C 409176562 REKYCKGWRXAING-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB CCOC(=O)C1CCN(C(=S)Oc2ccc(C(=O)Nc3ccc4nccnc4c3)cc2)CC1 409332305 HJZNAIBZHMPMFV-UHFFFAOYSA-N 464.547 3.821 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 409355212 CAEYFZPFDYJLJA-UHFFFAOYSA-N 494.602 3.608 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 409411220 UXCOAEZZIIVLNR-UHFFFAOYSA-N 471.529 3.509 0 40 JHAB Cc1ccc(NC(=S)NCCN(C(=S)Nc2ccc(C)cc2)[C@@]2(C)CCS(=O)(=O)C2)cc1 575422262 UHHKFPVHKHRCGD-QHCPKHFHSA-N 490.720 3.866 0 40 JHAB CCN(CCO)C(=O)c1ccc2c(c1)CN(Cc1cccnc1)CCCCCCCN2C(C)=O 643574248 LENQHFPGGGWXPB-UHFFFAOYSA-N 466.626 3.855 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)[C@@H](C(N)=O)C2 1565519042 HYAQJKNIPUCLKB-LEWJYISDSA-N 467.953 3.577 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1 2719670 RCIMXESZMOBKHU-UHFFFAOYSA-N 463.635 3.575 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NC4CCCCCC4)cc3)c(S)nc2c1 2973511 YTEWOYCESUJYGC-UHFFFAOYSA-N 465.575 3.973 0 40 JHAB COc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)cc1OC 3299480 RDBDETSEJJYSMA-UHFFFAOYSA-N 468.560 3.587 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2-c2ccccc2)c1 3361956 MZYCHUJNJFATRE-UHFFFAOYSA-N 487.585 3.912 0 40 JHAB O=C(COC(=O)c1ccccc1I)Nc1cccc(Br)c1 3391472 PVRODRAUDDXGHY-UHFFFAOYSA-N 460.065 3.849 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)no1 4083465 IUDUNQCOMAYBCM-RUZDIDTESA-N 475.549 3.930 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 4121746 CIOOVCKMKYSKSM-LFYBBSHMSA-N 456.999 3.925 0 40 JHAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 6144325 QGWDENOUHNBTEU-AWEZNQCLSA-N 488.543 3.504 0 40 JHAB COc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12 8599046 HLCWILSIDGLAEI-UHFFFAOYSA-N 451.957 3.995 0 40 JHAB Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)cc(=O)c2c1 8612328 GNJMXRFGTWMZCY-CQSZACIVSA-N 452.532 3.813 0 40 JHAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)CNC(=O)c1ccccc1 8690865 DUZXVXIOMUPFAH-VWLOTQADSA-N 493.629 3.791 0 40 JHAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4c3ccc(C)c(C)c3)n(C)c2=O)c1 9088369 VATNXEMYWYDXAG-QGZVFWFLSA-N 457.578 3.966 0 40 JHAB CCc1ccc(S(=O)(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 9126909 BTKFDBUJZMADJM-UHFFFAOYSA-N 464.540 3.998 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nc3ccccc3s2)c(=O)[nH]c1=O 9127406 LTMJRUYDKLWVCA-UHFFFAOYSA-N 475.640 3.700 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCCCCC1 9191376 KNSWJVLIPMRGGO-UHFFFAOYSA-N 485.606 3.748 0 40 JHAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5ccc(O)cc5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C(=O)N1c1ccccc1 9216034 ROBUBRPOHAZESY-OTMHUNNKSA-N 476.579 3.820 0 40 JHAB Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OCC(N)=O)cc2)n1 9240590 APJUYSYRNGYEEZ-QFIPXVFZSA-N 475.888 3.764 0 40 JHAB CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1Br 9263728 RVJXSGSFLMJVRI-CYBMUJFWSA-N 480.432 3.702 0 40 JHAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 9390410 WZTUUODNMYUMDS-UHFFFAOYSA-N 475.526 3.896 0 40 JHAB CCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1 9412842 MMHUMUYXQQBLRM-UHFFFAOYSA-N 492.845 3.687 0 40 JHAB CCN1CCN(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)cc2)CC1 9471189 IJRHOSDZHBDVKG-QHCPKHFHSA-N 462.619 3.870 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OCC 9579914 BKXWALRNIRIPBJ-UHFFFAOYSA-N 469.321 3.703 0 40 JHAB Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9632605 QUZILTYFLVBXJK-UHFFFAOYSA-N 464.543 3.538 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3cccs3)CC2)cc1OC 9671721 MCARBNOEGJVQDE-SFHVURJKSA-N 464.609 3.530 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2)CC1 9716996 VWJVIBUWAXEJMO-UHFFFAOYSA-N 453.546 3.780 0 40 JHAB Cc1ccc(CN(C)C(=O)CSc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)o1 10144505 WGYFOELZWUXNCN-UHFFFAOYSA-N 473.558 3.994 0 40 JHAB CCOc1ccc(C(C)=O)cc1Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C 10218458 JVTOIUDPJYOYPG-UHFFFAOYSA-N 453.564 3.901 0 40 JHAB COc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(CSc2ncccn2)cc1=O 10254928 WMTWGFUFCZVBFL-UHFFFAOYSA-N 450.442 3.597 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3cccc(F)c3)nnc12 11023358 VROFIYCPDIJBOL-UHFFFAOYSA-N 467.570 3.980 0 40 JHAB CCCc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)n1 12125830 CRCZOBICBQAEQK-UHFFFAOYSA-N 463.538 3.517 0 40 JHAB O=C(Cn1cc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)c2ccccc21)N1CCOCC1 12226029 HSLZAUZLZJCJJF-UHFFFAOYSA-N 467.374 3.781 0 40 JHAB CCCn1c(COC(=O)C23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 12627734 CLHNLRNWBKUIOE-UHFFFAOYSA-N 459.612 3.956 0 40 JHAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1cc(=O)n2cc(Br)ccc2n1 12637819 NTTBXACJHSUSHG-UHFFFAOYSA-N 492.329 3.597 0 40 JHAB COc1ccc(NC(=O)c2cc3c(s2)CCCCCC3)cc1S(=O)(=O)N1CCOCC1 12685598 QJSMKMHXKKWDRN-UHFFFAOYSA-N 464.609 3.689 0 40 JHAB Cc1cc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)n([C@@H]2CCS(=O)(=O)C2)n1 12739054 YXAXAZOLXDXGSQ-QGZVFWFLSA-N 467.576 3.718 0 40 JHAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)OCc1nc(-c2ccc(OC)c(OC)c2)no1 12980857 FLTDHANZMZXRLY-YCRPNKLZSA-N 453.495 3.642 0 40 JHAB COc1ccc2cc([C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2c1 13120663 WHXWAWGMKPFAPM-QGZVFWFLSA-N 456.539 3.624 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13505639 XEDDAIHPNYQSTQ-QHCPKHFHSA-N 486.638 3.754 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCO4)C2)cc1Cl 13567118 NZPROXJLWDCHGN-CQSZACIVSA-N 466.943 3.507 0 40 JHAB C[C@@H]1CN(CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](C)O1 14244744 XDKHONBHZVDYDK-HUUCEWRRSA-N 462.944 3.586 0 40 JHAB CN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14248161 FSIJMJXHIDNSAX-UHFFFAOYSA-N 478.998 3.561 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2cc(C)nc3c2c(C)nn3C)c1 14899844 RYDWYCGAXHYSBM-UHFFFAOYSA-N 473.599 3.655 0 40 JHAB CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 15674603 RLVRKRVGUUTNEN-UHFFFAOYSA-N 452.945 3.668 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NC(c1ccccc1)c1ccccc1 16187707 VSNFDOLIMPGFPT-UHFFFAOYSA-N 458.967 3.875 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccc(C(C)C)cc1 20308480 XJDZSRJQGFFITN-XMMPIXPASA-N 462.546 3.802 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463300 RFKKLTBNALNQET-VXKWHMMOSA-N 453.558 3.591 0 40 JHAB biogenic,in-vitro C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 21494253 XWCMEQJCAMBFPN-ZDUSSCGKSA-N 486.373 3.899 0 40 JHAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)on2)cc1 24210437 SHVRZCPNWJUSRH-UHFFFAOYSA-N 492.395 3.619 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606715 LQZVLUAFSFYKRB-LJQANCHMSA-N 483.615 3.718 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 30860868 GHJBYHIKUPPIPH-UHFFFAOYSA-N 488.587 3.833 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1 32721185 OLNXUUOMMWYPGV-UHFFFAOYSA-N 471.604 3.636 0 40 JHAB Cc1cccc(COc2cccc(C(=O)NCc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)c2)c1 32933026 FCSYAWSCTRQNPX-UHFFFAOYSA-N 494.613 3.649 0 40 JHAB Cn1c(=O)c2sccc2n2c(COC(=O)c3csc(-c4cccc(Cl)c4)n3)nnc12 32933395 KQEAFCWRPMXUJS-UHFFFAOYSA-N 457.924 3.777 0 40 JHAB COc1ccc(C)cc1NC(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1 32996159 PWBWTESBNMLYBN-UHFFFAOYSA-N 490.589 3.798 0 40 JHAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4C)c3N)c(C)o2)c1OC 33291846 UUXHIQBRLCDRKJ-UHFFFAOYSA-N 462.510 3.758 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3sc4ncccc4c3-n3cccc3)CC2)cc1 33298028 QLGFOYPPVSJUDC-UHFFFAOYSA-N 459.575 3.792 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2c(OC)cccc2OC)CC1 33692651 XTNOGCYRRNGRPM-UHFFFAOYSA-N 491.013 3.543 0 40 JHAB COC[C@H](C)N1C(=S)N[C@H](c2cccc(Cl)c2Cl)[C@@H](C(=O)Nc2cc(C)on2)[C@]1(C)O 37466991 WFKYZANNOSUZRH-FNBXUHMTSA-N 487.409 3.519 0 40 JHAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@H]1c1ccc2c(c1)OCO2 40288084 ALMIMYZHBMZCRS-LOSJGSFVSA-N 481.512 3.604 0 40 JHAB O=C1CC2(CCCCC2)Oc2cc(OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)ccc21 58027156 FWWUYHAPAQQECY-LJQANCHMSA-N 475.607 3.692 0 40 JHAB COc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985855 GJMDRHBQJOBVJU-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 67205223 WVCMVAUZBQLJNG-AREMUKBSSA-N 492.620 3.641 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(F)c5)c(=O)n4ccn3n2)cc1 67290754 SZGDDFOXVUMDLR-UHFFFAOYSA-N 474.496 3.767 0 40 JHAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(=O)c1CCO 67301091 DBRYJOBUYBDYSZ-UHFFFAOYSA-N 450.297 3.838 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1 67689456 DXDMOHLVXXWETJ-UHFFFAOYSA-N 491.931 3.680 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1 89267806 GIPRKGGBALCQPN-UKTHLTGXSA-N 474.579 3.929 0 40 JHAB O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccc(Br)cc2o1 89793758 TYDGSCXCIFPIOH-UHFFFAOYSA-N 497.798 3.715 0 40 JHAB COc1ccc([C@@H]2SCC(O)=Nc3ncn(-c4cccc(Cl)c4)c32)cc1OCC(N)=O 95475505 UHRHPSOGURSFDQ-FQEVSTJZSA-N 458.927 3.823 0 40 JHAB CCOc1cc([C@@H](N)c2n[nH]c(-c3ccc(I)cc3)n2)ccc1OC 95534421 XXIYOLXWIWYEPD-MRXNPFEDSA-N 450.280 3.532 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1 95939039 OKSADQBRDYONMP-JOCHJYFZSA-N 480.634 3.795 0 40 JHAB O=C1C[C@@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Br)cc1 100095804 NAONEYFLWZUOHD-LJQANCHMSA-N 462.775 3.552 0 40 JHAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1)n2C 100852844 ILURARGOQNRHIL-YWODRAIWSA-N 473.620 3.656 0 40 JHAB Cc1ccc(C(=O)[C@@H](C)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 101224808 FDMKMXBBGHTKMZ-IWOFNTATSA-N 483.564 3.774 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 101351972 UJPDBNVSNRGNTJ-OQJFVQCTSA-N 479.964 3.705 0 40 JHAB O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1 214169061 NLGIQNIYXTZZBG-DEDYPNTBSA-N 472.950 3.814 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224921100 QGYUUACDSDJSKW-HXUWFJFHSA-N 478.555 3.800 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCC1 225449028 QSPKGFOLWCALQP-UHFFFAOYSA-N 458.565 3.559 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225706164 RLSYBTNVGUHIPS-DEOSSOPVSA-N 487.666 3.908 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225756531 GEXUPVWHIWOOGD-YJYMSZOUSA-N 468.522 3.547 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)CC1 225885322 RCESTFCOARVBIJ-UHFFFAOYSA-N 463.625 3.523 0 40 JHAB C=CCOc1ccc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc1OC 254634414 USIWZOIBJOSDQV-UHFFFAOYSA-N 470.348 3.702 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)[C@@H](c3ccccc3OC)C2)cc1 257237655 HHMUERJLIIFAND-HSZRJFAPSA-N 460.534 3.888 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccccc2F)cc1 260840600 WSWJRRNJYSKROH-GOSISDBHSA-N 484.549 3.978 0 40 JHAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl 260926716 JKLGKMWEVUWDGH-HUUCEWRRSA-N 450.988 3.869 0 40 JHAB O=C(NC1CC1)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408606507 MEGHPHAUBXLCQU-UHFFFAOYSA-N 475.730 3.658 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)NC(C)C 408610747 VOQMUNGMIIDCIM-UHFFFAOYSA-N 469.529 3.663 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 408614718 GTJPKZKQLLTRHY-OAQYLSRUSA-N 457.530 3.612 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1C 408646601 QFLDHQQJMRYZCL-UHFFFAOYSA-N 468.369 3.720 0 40 JHAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 408701636 BJAAFGYPLAXRLD-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)N(CC)CC)c(OC)c1 409377825 KCPJAVMWPJHCSC-NRFANRHFSA-N 459.568 3.710 0 40 JHAB COc1ccc(NC(=O)CC2(CC(=O)Nc3ccc(OC)nc3OC)CCCCC2)c(OC)n1 591778470 XBHWVSPGJBAJAZ-UHFFFAOYSA-N 472.542 3.819 0 40 JHAB Cc1c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)cnn1-c1ccccn1 613334448 CJQHGERPBFVATG-UHFFFAOYSA-N 483.937 3.988 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnn(CC)c3)CCO2)C1=O 643555865 GKFPHIYBEKREIF-HHHXNRCGSA-N 482.625 3.548 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cncs3)CCO2)C1=O 643556664 ONPBVTRTXAUCKN-VWLOTQADSA-N 471.623 3.788 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3coc(C)n3)CCO2)C1=O 643557407 VPUUYYOHBICSAI-AREMUKBSSA-N 469.582 3.628 0 40 JHAB COc1ccccc1CC(=O)N1CCCN(C2CCOCC2)CCCN(C(C)=O)c2ccccc2C1 643581194 CQABARUECVLJAS-UHFFFAOYSA-N 493.648 3.894 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1 915317 XPVNLYMLMDGZRU-GOSISDBHSA-N 499.568 3.726 0 40 JHAB COc1ccc(C(=O)C[C@H](SC[C@H](NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC 1896400 NXSBVCGZBRRWPU-UWJYYQICSA-N 465.955 3.994 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C)c1 2619391 FKOXFTVXOMBFIR-UHFFFAOYSA-N 483.619 3.969 0 40 JHAB CCS(=O)(=O)N1CCC[C@H](c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)C1 2732272 JNCYXCMRGWCEIA-HNNXBMFYSA-N 467.020 3.709 0 40 JHAB O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 3354557 KEGDZKNASXXTMR-GQCTYLIASA-N 464.918 3.967 0 40 JHAB O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c2ccccc2N1 3406781 RKJYTZMLXDNVLH-UHFFFAOYSA-N 478.480 3.741 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCCCC3)cc2c1 6196872 GULGQIOREWAWPQ-DEOSSOPVSA-N 474.565 3.546 0 40 JHAB COc1ccc(-c2nc(C)c(-c3ccc(SCC(=O)NC[C@@H]4CCCO4)nn3)s2)cc1 8875809 RJPLFGAQPKQEPD-KRWDZBQOSA-N 456.593 3.971 0 40 JHAB Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 8966265 FXLFOBKOKMHSGP-UHFFFAOYSA-N 455.927 3.627 0 40 JHAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)ccc2n1-c1ccccc1 9223095 JVOQBUWDJUQZNE-UHFFFAOYSA-N 452.511 3.976 0 40 JHAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NC[C@@H]2CCCO2)cc1Cl 9238750 QNYHWSZUPKZAQA-FFZOFVMBSA-N 485.997 3.661 0 40 JHAB O=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1Cc1ccccc1 9336324 CKDNKZUMEMIWOC-UHFFFAOYSA-N 457.530 3.811 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1 9383966 DBTWOXDWADGSNN-UHFFFAOYSA-N 488.566 3.817 0 40 JHAB CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O 9398908 QUMUUWBSRZUTJQ-UHFFFAOYSA-N 476.961 3.788 0 40 JHAB CCOc1cc(C(=O)OCc2nc3ccc(OC)cc3[n+]([O-])c2C(C)=O)cc(OCC)c1OCC 9498346 YBJORCIFCNRJPC-UHFFFAOYSA-N 484.505 3.633 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CNC(=O)c3ccc(Cl)cc3)cc2)cc1 9509541 SLHQMQFVXMYERO-UHFFFAOYSA-N 495.919 3.513 0 40 JHAB COc1cc(C(=O)Nc2ccccc2Cc2ccccc2)ccc1OCC(=O)N1CCOCC1 9586651 CNRSOQURVQRBFU-UHFFFAOYSA-N 460.530 3.776 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H]4CCCC[C@@H]4C)c(=O)c3c2)c1 9680016 VCILMZPEQSXJDM-YCRPNKLZSA-N 469.563 3.646 0 40 JHAB CCc1nnc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1 9698778 KSGLLYSQEUJEEJ-MRXNPFEDSA-N 481.553 3.522 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1 9731500 GLMLGEKPUDNFCF-UHFFFAOYSA-N 469.998 3.767 0 40 JHAB COc1ccccc1CNc1nc(NCc2ccccc2OC)n(S(=O)(=O)c2ccccc2)n1 9847071 AYWWFHOSSZAMMC-UHFFFAOYSA-N 479.562 3.757 0 40 JHAB CCOc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(C)c2)c2ccccc23)cc1 10273768 MGYGGKQNRYHJIT-AREMUKBSSA-N 476.554 3.555 0 40 JHAB COc1ccc(NC(=O)CSc2c(C)c(C)cc(C)c2C)cc1S(=O)(=O)N1CCOCC1 10560578 NCYBOBSCNINVMN-UHFFFAOYSA-N 478.636 3.681 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 10762250 GQXNPSBJQXWISR-DEOSSOPVSA-N 499.516 3.684 0 40 JHAB O=C(COc1ccc(Cl)c2ccccc12)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451584 UXTNACPRDZWWQM-UHFFFAOYSA-N 464.996 3.903 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)c2cc(O)nc3ccccc23)cc1 11460090 XRWZAJRICJZAHC-UHFFFAOYSA-N 469.497 3.974 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 11847351 TYTBXFHUZZUEDW-HZPDHXFCSA-N 486.546 3.660 0 40 JHAB Cc1ccc(S(=O)(=O)NCCCCCCNS(=O)(=O)c2ccc(C)cc2C)c(C)c1 12284758 AACKJMANFWIILR-UHFFFAOYSA-N 452.642 3.737 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 12482709 ASPWGPRWDXGPSL-NTKDMRAZSA-N 493.564 3.702 0 40 JHAB CN(CCCNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1ccccc1 12522196 PZSTWDUNYCSJHO-UHFFFAOYSA-N 450.539 3.907 0 40 JHAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2cc(Br)ccc2OC(F)F)N1)OCCCO4 12549556 GQCWKJHHLAFNIY-INIZCTEOSA-N 480.269 3.658 0 40 JHAB COc1cc(Br)c(CC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1OC 12559837 WVWRBJRZYGFTMD-FQEVSTJZSA-N 462.319 3.787 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 12599505 BYUZVBFIWMPQOI-QFIPXVFZSA-N 494.617 3.535 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN[C@H](C)c2cccc(Cl)c2)c1 12599908 MUYMZLMJXADPMO-OAHLLOKOSA-N 453.992 3.668 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1 12714845 ZURVDEOAASFWAP-OAQYLSRUSA-N 495.605 3.558 0 40 JHAB COc1ccc(C(=O)C2CCN(C(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)CC2)cc1 12739604 MQNLLSIIAVMMHZ-UHFFFAOYSA-N 472.497 3.820 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc(-c4ccccc4)cs3)C2)cc1 12793640 XUDZOJAUAPSVBZ-QGZVFWFLSA-N 457.577 3.858 0 40 JHAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccccc2Br)n(-c2ccccc2C)n1 12799864 RGMHLQFGTISLFC-UHFFFAOYSA-N 470.371 3.761 0 40 JHAB O=C(NCc1ccnc(N2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12845648 PYYICGCGVYBPLO-UHFFFAOYSA-N 477.030 3.830 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12905836 BACKRAVVLNNRTR-UHFFFAOYSA-N 499.416 3.824 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12910792 FDOJXNBLDSGCBP-UHFFFAOYSA-N 498.523 3.584 0 40 JHAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 12934771 WZDSDSQDLBUOSN-UHFFFAOYSA-N 457.596 3.554 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2)cc1 12936282 GKIFDDYUQZCCBH-UHFFFAOYSA-N 460.571 3.816 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CCOc3ccc(Cl)cc3Br)C2=O)c1 12997578 LHKWVHHBYOXTCT-LJQANCHMSA-N 453.720 3.957 0 40 JHAB CCCc1ccc(S(=O)(=O)N2CCN(Cn3nc4sc5ccccc5n4c3=S)CC2)cc1 13097664 YOBCKDIKLLMHDO-UHFFFAOYSA-N 487.676 3.996 0 40 JHAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 13147902 RGRYXFARLCCZFV-UHFFFAOYSA-N 450.560 3.999 0 40 JHAB O=C(O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 13149244 OQGDPQLPPGLHDT-JOCHJYFZSA-N 489.528 3.655 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13508388 MVBQZERWOFIFOI-XMMPIXPASA-N 495.967 3.519 0 40 JHAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)Nc1nccs1 13607654 MMDBQLGRUVQQNH-YRNRMSPPSA-N 458.609 3.661 0 40 JHAB COc1ccc(OC)c(NC(=O)c2nnc3c(-c4ccc(OC)c(OC)c4)c(C)nn3c2C)c1 13610793 OVYTWJIIUVSLDU-UHFFFAOYSA-N 463.494 3.695 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13678961 JRIBPXSNSSGZPZ-NRFANRHFSA-N 486.933 3.722 0 40 JHAB CCOc1cc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc(OCC)c1OCC 15864798 YAAJAQYCOMEEOB-UHFFFAOYSA-N 462.568 3.983 0 40 JHAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cn2)c1 16610452 NTEVXUACHYPZGQ-LLVKDONJSA-N 455.321 3.990 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20756899 UVHGKDWHEYBPHM-ZUVQJFRASA-N 476.964 3.585 0 40 JHAB biogenic CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@@H](C)c1ccccc1OC 22249097 GTBDRQGFEDFESL-HNNXBMFYSA-N 454.976 3.635 0 40 JHAB O=C1C[C@@H](Sc2nc3ccccc3c3nc(-c4ccncc4)nn23)C(=O)N1c1ccccc1 22533351 PDIIGEOMVVLGCH-LJQANCHMSA-N 452.499 3.764 0 40 JHAB Cn1cc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108607 KDVQUUOPOVVJTN-UHFFFAOYSA-N 496.398 3.941 0 40 JHAB O=C(COC(=O)CCc1ccc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 24194184 SGQVUBFQBJRDMI-UHFFFAOYSA-N 469.423 3.949 0 40 JHAB Cc1ccc(C)c(-n2ccnc2S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 24549355 SGWUXWVHDSWYQT-QGZVFWFLSA-N 458.609 3.859 0 40 JHAB O=C(CCCc1nc(-c2ccccc2)no1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 27447000 UDFBHKPDLFRUQO-UHFFFAOYSA-N 480.590 3.823 0 40 JHAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 28030814 PEEHLWNGWCLILN-UHFFFAOYSA-N 468.604 3.967 0 40 JHAB COc1ccc(CNC(=O)c2ccc(Nc3nn4c(=O)c5ccccc5nc4s3)cc2)cc1 32952099 BREHDNRZJJYXPL-UHFFFAOYSA-N 457.515 3.986 0 40 JHAB NC(=O)[C@@H]1C[C@H](O)CN1c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 33010946 HVWZBQOMCXQDGC-WFASDCNBSA-N 461.012 3.551 0 40 JHAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(Cl)cc4)CC3)=C2C(=O)OC)cc1 57415274 QYVFAPACMWKJTB-QHCPKHFHSA-N 468.985 3.506 0 40 JHAB CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2cccc(C)c2C)CC1 57671693 DVLNZNVHAMKCLE-XMMPIXPASA-N 482.654 3.693 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)[C@@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCCCC1 59782649 JPLXCIWZSUYHRD-CBJLPSGESA-N 481.637 3.704 0 40 JHAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cccc2ccccc12 64775072 CTVDBMGTFHECAQ-UHFFFAOYSA-N 467.529 3.528 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291608 OLPAPGWGVAWIKJ-UHFFFAOYSA-N 468.554 3.927 0 40 JHAB O=C(COC(=O)COc1ccc(I)cc1)Nc1cc(F)ccc1Cl 72331034 ABEGNJYVUYGYJW-UHFFFAOYSA-N 463.630 3.644 0 40 JHAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1)c1ccc2c(c1)CCCC2 223137598 CHRKEUITFQTJCN-FQEVSTJZSA-N 456.564 3.657 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1OCC 223296918 VRVKRSRQZDBFDO-SFHVURJKSA-N 478.611 3.916 0 40 JHAB CCCc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 223713711 DCGCVZMKNWFJCW-UHFFFAOYSA-N 459.395 3.907 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)c2)cc1 223886560 KIBWUGXBVYWONV-SFHVURJKSA-N 486.615 3.715 0 40 JHAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224245125 JGZGLOYAOOUDQQ-LJQANCHMSA-N 457.017 3.656 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)cc1 224720211 RIPPHAUHVIDGDX-UHFFFAOYSA-N 493.629 3.582 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1cccc(Cl)c1Cl 224901065 YEDUOKBWSPDRSO-UHFFFAOYSA-N 459.395 3.873 0 40 JHAB CC(C)CSc1nnc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 225108414 HLJDABPKQHFFFS-UHFFFAOYSA-N 464.585 3.749 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccc(Br)cc1F)S(C)(=O)=O 225145591 SCNYAXFFKKCTJG-UHFFFAOYSA-N 459.337 3.782 0 40 JHAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C 225502971 WTMCMLDFBGMIGY-RPWUZVMVSA-N 463.607 3.758 0 40 JHAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 225696672 OOJNOTXPIBJOEW-KRWDZBQOSA-N 494.373 3.654 0 40 JHAB S=C(NC[C@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1 225909142 FTTNPCVAPXQGII-HXUWFJFHSA-N 452.628 3.843 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937116 ZFDRCWHDYCOGHJ-CALCHBBNSA-N 475.062 3.936 0 40 JHAB O=C(NCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 226082544 MDHAKTVVSXLIEO-MRXNPFEDSA-N 490.988 3.656 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]23)cc1C 239338631 KVPRHHKWUGQZGN-MWIVGIEESA-N 454.526 3.647 0 40 JHAB COC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 242548223 LDXFJHFURRMROB-LMMKCTJWSA-N 454.411 3.616 0 40 JHAB O=C(COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 256027993 NGRKJESAEBJDRU-LOSJGSFVSA-N 484.508 3.813 0 40 JHAB COc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3CC(=O)Nc3cc(C)n(C)n3)nc21 257202020 AKDSKBWSBFSAPO-QFIPXVFZSA-N 489.624 3.564 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@H](Cc2ccc3ccoc3c2)C1 257216031 CSUQDNMHIDAJPH-OAQYLSRUSA-N 462.546 3.765 0 40 JHAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2ccc3nccn3n2)C1 257245766 IQZIXZGTDTWXCJ-HXUWFJFHSA-N 460.509 3.779 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1[C@H]2CC[C@H]1CC(Cc1ccc3cc[nH]c3n1)C2 257249134 JGXYXGXLQIWYKI-ZEQRLZLVSA-N 474.605 3.900 0 40 JHAB Cc1ccc(-c2csc(NC(=O)CN3CCC4(CC3)CN(S(C)(=O)=O)C(C)(C)C4)n2)cc1 257285357 PGRYXTVQURNFSA-UHFFFAOYSA-N 476.668 3.583 0 40 JHAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)Cc2cccc(Cl)c2)[C@H]1c1ccccc1 257295432 QYGNWSFKHPJFBG-AABGKKOBSA-N 494.997 3.963 0 40 JHAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccccc3Cn3cccn3)ccc2c1N 257337259 YSBBYTRONKFNEH-FQEVSTJZSA-N 474.590 3.850 0 40 JHAB CC1(C)Cc2cc(CN(CC(=O)O)C(=O)[C@H]3CC[C@H](O)[C@@H](Nc4ccc(F)cc4)CC3)ccc2O1 257338326 YWXNLBPGBMMPKA-LEOXJPRUSA-N 484.568 3.984 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1 260790663 FWYVDVIPLBNHRR-RUZDIDTESA-N 452.576 3.838 0 40 JHAB CCCC[C@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 260846279 JXQXPXSHTCEAMM-FDDCHVKYSA-N 460.596 3.984 0 40 JHAB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC(=O)CCc3ccccc3)cc21 408526563 BMJSUBMAAZWNQF-UHFFFAOYSA-N 469.589 3.775 0 40 JHAB COc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)cc1Cl 408615741 RPJRHKYWGJOEOD-UHFFFAOYSA-N 485.949 3.529 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 408618087 JKLJBCNAYBOONI-UHFFFAOYSA-N 484.530 3.852 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O 408638208 BTTGVLCJFWWWOW-MZTRBVECSA-N 460.530 3.879 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408641472 LSYBRGAOJLVKRF-CDHQVMDDSA-N 496.947 3.987 0 40 JHAB CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Cl 409235089 YNZAJJALNCOBEZ-MHWRWJLKSA-N 464.305 3.932 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1 409335933 QKZHJERMXHAUOL-LBPRGKRZSA-N 459.337 3.780 0 40 JHAB Cc1cc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C 927202 UKDYMWCFKFDOMV-UHFFFAOYSA-N 465.561 3.777 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374247 WOHZBXNTAJDSCU-DEOSSOPVSA-N 488.592 3.582 0 40 JHAB COc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c1 2653339 JKBYAWYYKZNBMV-UHFFFAOYSA-N 488.949 3.623 0 40 JHAB O=C(COc1ccc(Br)cc1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 4122759 FOYOKZGDVKBCKY-UHFFFAOYSA-N 465.216 3.872 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C 6577599 SASMKUVGYNJZBU-UHFFFAOYSA-N 475.983 3.633 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)[C@H](c3ccco3)C2)cc1 8634553 RIKRBDVNUGZKHT-HFZDXXHNSA-N 456.502 3.733 0 40 JHAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1)c1cccnc1 8720736 JBVMZMNKQMXZOM-MRXNPFEDSA-N 453.520 3.535 0 40 JHAB O=C(COc1ncnc2c1cnn2-c1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8825263 HPMODTYUJBWQCU-UHFFFAOYSA-N 498.465 3.688 0 40 JHAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 8862128 UFFYWWOGHDXODF-UHFFFAOYSA-N 465.506 3.781 0 40 JHAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8944160 MHSBKWDLNBBSMG-UHFFFAOYSA-N 451.459 3.864 0 40 JHAB CC(=O)NCCCc1ccc(C(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)cc1 8944221 ODWGMBMVAJCXSX-UHFFFAOYSA-N 490.651 3.870 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(F)cc4)ccc1c23 9066250 HMNBYPVCMHLXRZ-OAQYLSRUSA-N 467.522 3.751 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1 9109987 BGZOHIAIFIVZCH-KRWDZBQOSA-N 454.552 3.988 0 40 JHAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)OCCO3 9112351 ILPWHHKVISWFIB-KRWDZBQOSA-N 470.591 3.737 0 40 JHAB O=C(CSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9139968 BOBRNKGQBHNRDD-UHFFFAOYSA-N 461.392 3.745 0 40 JHAB COc1cccc(-c2noc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)c1 9256439 KQTZRCHABIJFLT-UHFFFAOYSA-N 464.551 3.514 0 40 JHAB CSc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C 9263128 ZBTCYIUMDMHCOP-ZDUSSCGKSA-N 459.572 3.898 0 40 JHAB Cn1c(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nnc1-c1ccccc1 9284762 GAXAGNUBUJRDNJ-AQTBWJFISA-N 497.577 3.566 0 40 JHAB Cc1csc(NC(=O)[C@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)n1 9289762 XWVZNWQCRIZECW-NEPJUHHUSA-N 465.004 3.844 0 40 JHAB COC(=O)c1cc(Cl)ccc1NC(=O)Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O 9319611 PMOREULQTNLXPF-UHFFFAOYSA-N 471.300 3.895 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc4c(c3)OCCCO4)cc2)cc1 9337035 FSBGMTUWRQNQTN-UHFFFAOYSA-N 480.542 3.781 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccccc1Cl 9348245 KRWJPBPBVKBLBZ-OLROSQPISA-N 489.380 3.811 0 40 JHAB Cc1cc(N2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)nc(C(C)C)n1 9364859 AQSAHIGSMRGECC-UHFFFAOYSA-N 482.588 3.878 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccccc3)[C@H](c3ccco3)C2)cc1 9491172 ALNNLPQKUOLKSH-FQEVSTJZSA-N 460.519 3.734 0 40 JHAB CC(C)OCCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2ccccc2c1=O 9621739 NPXLEILBVFPKSR-UHFFFAOYSA-N 494.617 3.835 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1cc(F)ccc1F 9632602 FZEBLXFXBXLLKC-UHFFFAOYSA-N 486.496 3.507 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)/C=C/c3ccccc3)C(C)C)c2C)no1 9634520 WBBCSUVNFHUPPG-UWHSVAFCSA-N 499.589 3.731 0 40 JHAB CCCCc1ccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 9644560 RDMYFSWXELCCFF-UHFFFAOYSA-N 470.624 3.775 0 40 JHAB COc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9662601 QTVQTXCGSOKLFS-UHFFFAOYSA-N 452.532 3.635 0 40 JHAB O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9672055 OJIQSOJMOUCSKF-UHFFFAOYSA-N 496.928 3.502 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Br)cc1 9740972 FQROZIXXZZYDTM-SFHVURJKSA-N 488.356 3.675 0 40 JHAB O=C(Nc1ccccc1)c1ccccc1NCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9835969 BFZAQDVSINGKEY-OAQYLSRUSA-N 469.607 3.699 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 10031162 FIJVMOMFAHUOHJ-UHFFFAOYSA-N 479.558 3.521 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccc(F)cc2)cc1 10110278 UDIIMTXIPHUYSP-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)Cn3c(S)nnc3-c3cccc(C)c3)CC2)c(OC)c1 11918865 XCSQOEZIKHMABL-UHFFFAOYSA-N 480.590 3.884 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cc(C)ccc2C)cc1 12473445 JNRSOMRZYKUESF-PGUFJCEWSA-N 497.661 3.781 0 40 JHAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)C2CC2)cc1 12768411 HIVPEJSSFQRLOE-UHFFFAOYSA-N 464.534 3.565 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 12923735 PFDBIFYXKVZHJM-QFIPXVFZSA-N 472.010 3.851 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12925264 ZMMMTZILENDZFJ-UHFFFAOYSA-N 494.598 3.548 0 40 JHAB COc1ccc(CNc2nnc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)s2)cc1 13128195 WFLQUWLXGDZHGG-IBGZPJMESA-N 456.593 3.851 0 40 JHAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 13128565 HCQLHPGAYUSJAZ-MUUNZHRXSA-N 467.525 3.812 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)N2C[C@H](C)O[C@H](C)C2)n1-c1ccc(C)cc1 13301635 WYCMQVZYWMEJFU-HDICACEKSA-N 452.580 3.979 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13508768 DYLVOEFTKQLSJD-VWLOTQADSA-N 491.979 3.617 0 40 JHAB Cc1c(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 13629749 CDIJBFNURRHHBD-HNNXBMFYSA-N 459.564 3.723 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1 13632505 SHMIKEBFWJYFMV-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB CC[C@]1(c2ccccc2)C(=O)N(C(=O)c2ccccc2)C(=O)N(C(=O)c2ccc(F)cc2)C1=O 13811449 RGWXGLQZZQYRAH-SANMLTNESA-N 458.445 3.945 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc1 13944854 VSJTYOBRGDABFW-SFHVURJKSA-N 451.498 3.904 0 40 JHAB C[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 14070069 CMQXFEQANXFBTE-OAQYLSRUSA-N 456.542 3.807 0 40 JHAB C[C@@H](NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12)c1ccc(S(N)(=O)=O)cc1 14138783 RBPWURMEWDVKOO-CQSZACIVSA-N 484.628 3.975 0 40 JHAB COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCCC[C@@H]1C 14180477 WPOWEJZSEGXYDY-FQEVSTJZSA-N 496.633 3.775 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 15127141 NCPZDTXEKJBNPJ-XMMPIXPASA-N 492.553 3.633 0 40 JHAB COc1ccc([C@H]2C(=O)N(c3cc(OC)ccc3OC)CC(=O)N2c2ccc(OC)cc2)cc1 15413407 RPBHKXLKLLMTPJ-VWLOTQADSA-N 462.502 3.842 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)nc2s1 15771421 PPPDTLGVWSKUNA-UHFFFAOYSA-N 454.895 3.722 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(Br)cc1 15828209 VTBXFALXYKQYQZ-UHFFFAOYSA-N 460.259 3.563 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 16713384 HUWZUNGNSZKZHC-UHFFFAOYSA-N 472.592 3.572 0 40 JHAB O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCN(Cc2ccc(Cl)s2)CC1 18110986 GLTRQJSASNTMEF-UHFFFAOYSA-N 469.950 3.749 0 40 JHAB CCCC[C@@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502191 QMWSLUVQCDFLSI-RNLGNXJRSA-N 480.536 3.971 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 19568274 WOBBLJLURYHWMA-XMMPIXPASA-N 472.593 3.555 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)sc2c1CCCC2 19867665 JCCMPZQTUVXDDM-UHFFFAOYSA-N 490.647 3.902 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1OC 19932447 HRYJTCGBBUWVQF-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB COc1ccc(CCN2C(=O)[C@H](CC(=O)NCCc3ccccc3)n3c2nc2ccccc23)cc1 19962241 CGPYQSXIERKOKT-VWLOTQADSA-N 468.557 3.924 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccc(OC)cc2)cc1Cl 20015804 LXLOFCIETGQQEE-OAHLLOKOSA-N 454.976 3.635 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N[C@@H](C)c1ccc(Br)cc1 20021803 CIHDEVDEQCJMJW-INIZCTEOSA-N 481.412 3.798 0 40 JHAB Cc1c(C#N)c(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)n(Cc2ccco2)c1C 20053839 LQSGLLOJMOFDQX-UHFFFAOYSA-N 459.458 3.978 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(SCC(N)=O)s3)c2C)cc1 22533663 GCMJTOCGSOXHFD-UHFFFAOYSA-N 476.649 3.760 0 40 JHAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 23865499 RJMVDBLKAVUVJG-DEOSSOPVSA-N 472.511 3.741 0 40 JHAB CC(=O)c1ccc(N2CCN(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)CC2)c(F)c1 23967988 MDBLCAUOGDHIMM-UHFFFAOYSA-N 486.547 3.603 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)OC)c3)n2)cc1OC 26363628 MHZHTVHWAOUWFQ-UHFFFAOYSA-N 497.982 3.915 0 40 JHAB Cc1cc(N2CCN(C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)nc(C(C)C)n1 27017183 COBHGBHMQFOJLU-HXUWFJFHSA-N 450.587 3.501 0 40 JHAB CC(=O)c1cc(C)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 32624210 NBQHTJXSEWTNCP-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c(C)c1 32639981 ZJDXGALSHOYUBU-MOPGFXCFSA-N 464.012 3.670 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c1C 32640329 KMCGPVUDTIATMY-MOPGFXCFSA-N 464.012 3.670 0 40 JHAB COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 35843273 BKAMWRTYRYYJHZ-UHFFFAOYSA-N 454.958 3.985 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)N(C)C)cc1 36384576 QWRPMAPVJVSTLD-HSZRJFAPSA-N 471.554 3.668 0 40 JHAB CCOc1cc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)ccc1OC 39413752 PNFHDWLMUWNGON-QFIPXVFZSA-N 465.510 3.630 0 40 JHAB Cc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1F 57504695 GJKJEDZJPLNRLM-UHFFFAOYSA-N 467.478 3.945 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 67204768 LWGWBJFNQCIXKH-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB Cc1sc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)c(C(N)=O)c1-c1ccccc1 70036452 WGDDENITWGMPCD-AREMUKBSSA-N 488.569 3.760 0 40 JHAB CCCCCn1nc(C(=O)N2CCC(n3cccc3C(=O)OC)CC2)c2ccccc2c1=O 70038014 NBUJAFMIRMJPNI-UHFFFAOYSA-N 450.539 3.652 0 40 JHAB O=C(COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 102369592 OMUJVZGPKMNRIY-QZTJIDSGSA-N 484.961 3.924 0 40 JHAB COc1ccc([C@@H]2C[C@@H](c3ccc(OC)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102766588 GVTLANPTDJRFMC-MLCQCVOFSA-N 485.544 3.897 0 40 JHAB COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)o2)c1 108111069 HQLCYAPESATODY-YVLHZVERSA-N 484.848 3.859 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1Cl 216432257 GZSGKWHMVLTKBF-LBPRGKRZSA-N 489.377 3.972 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 222592680 GEADJFCRHPNZIF-KRWDZBQOSA-N 476.595 3.768 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)s2)cc1 223322460 YNOCJURJSQMAGE-UHFFFAOYSA-N 468.560 3.772 0 40 JHAB COc1ccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 223587579 BYHSETGKYZJUQV-UHFFFAOYSA-N 460.596 3.904 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223730489 NUBDNTKJCDTSDN-NRFANRHFSA-N 485.650 3.546 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223767675 CIIDQXHWCLPHEV-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 224037518 PFKFGMHIIXLHIY-INIZCTEOSA-N 463.372 3.698 0 40 JHAB Cc1cccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 225446075 GIXHPEOWTIPBPL-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1 225599666 YTLPFYYPPKLJSR-MRXNPFEDSA-N 497.023 3.899 0 40 JHAB COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)c4cccc(N5CCCCS5(=O)=O)c4)C[C@@H]32)c1 257217069 CXGQBQKGYKRCJA-QFZWGZQFSA-N 468.619 3.966 0 40 JHAB O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1)c1cncc(O)c1 257237900 HISVCVLFOXUVIQ-HXUWFJFHSA-N 454.914 3.503 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 408603519 KOELYNWCNCTGOG-UHFFFAOYSA-N 462.568 3.692 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccccc2)cc1 408920414 GXZHQLIFIPDJIN-UHFFFAOYSA-N 450.626 3.929 0 40 JHAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 409221429 QCJOCTDVMXZOID-MHWRWJLKSA-N 466.250 3.922 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(Br)cc1O 409252271 XAFZEIHOVNDVOM-OMCISZLKSA-N 481.299 3.977 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 409348088 OZNPKTBONLWXGU-WBMJQRKESA-N 470.426 3.839 0 40 JHAB COc1cc(CN(CCCO)C[C@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCCCN(C)C 585272396 KLDPHZREHSKKMB-VWLOTQADSA-N 497.680 3.843 0 40 JHAB COc1cc([C@H](CC(=O)N[C@@H](C)c2nc3ccccc3n2C)c2oc(C)cc(=O)c2O)ccc1O 604404363 FMVODFOGQNWICW-RDJZCZTQSA-N 477.517 3.654 0 40 JHAB biogenic CC(C)CN1CCOCCOc2ccc(C(=O)N3CCC[C@H](O)C3)cc2Cc2cccc(c2)C1 643580180 PDHMAXRRFMIXFN-SANMLTNESA-N 466.622 3.741 0 40 JHAB Cc1ccc(C(=O)N[C@@H](CC(=O)N2CCNC(=O)[C@@H]2c2ccccc2C)c2ccccc2)cc1 1536748421 RMNGWKKMFLYQLX-AHWVRZQESA-N 455.558 3.864 0 40 JHAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cccc2ccccc12 687507 QTSBROWCTSTKLU-UHFFFAOYSA-N 489.557 3.841 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc12 878495 HQOJQSZURGJWBK-UHFFFAOYSA-N 468.598 3.815 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334737 MXLGTDJYNUVUPL-INIZCTEOSA-N 483.359 3.890 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)Nc1ccc2c(c1)OCCO2 2661652 HATWOYAAWMGVOH-UHFFFAOYSA-N 492.871 3.707 0 40 JHAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(F)ccc21)Nc1ccc2c(c1)OCCO2 2689808 HLOLZRMSBYYBTE-UHFFFAOYSA-N 458.445 3.782 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1OC(F)F 3312621 IFHDYYBUCKHSMR-FQEVSTJZSA-N 494.450 3.677 0 40 JHAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 3451151 VXQDHTHKPKCLGL-UHFFFAOYSA-N 496.010 3.732 0 40 JHAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncccn2)C1)c1ccc(C(F)(F)F)cc1 4236246 GKHJWTRLFZHMKS-GOEBONIOSA-N 455.440 3.533 0 40 JHAB biogenic,in-vitro Cc1cccc(-n2c(SCC(=O)O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C 6172444 HPRAWOAPBFSFFG-UHFFFAOYSA-N 486.619 3.902 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 6822082 AXEOERCPWSHWDH-FQEVSTJZSA-N 483.594 3.530 0 40 JHAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8746784 XCWCMOJUJDOJBV-UHFFFAOYSA-N 496.574 3.595 0 40 JHAB CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 8791657 QOQLJFAWHPEFKJ-KYPHJKQUSA-N 486.616 3.941 0 40 JHAB biogenic COc1ccc2c(C)c(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(=O)oc2c1OC 8993320 FAABNECIQXKKAL-UHFFFAOYSA-N 456.926 3.663 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994739 UGBBFGGMPOWXSD-UHFFFAOYSA-N 462.525 3.851 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc1 9223363 SFSFARJZQJCJCU-FGZHOGPDSA-N 454.596 3.928 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)c(C)c1 9303459 UHYOEGPYULXGDE-OAHLLOKOSA-N 458.613 3.806 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccc(C(F)(F)F)cc2)cc1 9381090 DJLHHZHLWBJRCI-UHFFFAOYSA-N 471.526 3.701 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCc3cc4c(cc3C2)OCCCO4)c1 9433897 XUJMIRQHSNHDMX-UHFFFAOYSA-N 489.663 3.942 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 9441200 ZZERCTKVAZACFP-UHFFFAOYSA-N 488.496 3.957 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCCCC1 9664710 ZWMVUGFOZRIVHT-UHFFFAOYSA-N 484.496 3.984 0 40 JHAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(C)n1C[C@H]1CCCO1 9724113 WYBRASMFXSXHKW-JOCHJYFZSA-N 495.649 3.735 0 40 JHAB COc1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)cc1 9739102 PVPFRGFIWOMPIL-UHFFFAOYSA-N 479.558 3.722 0 40 JHAB CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)n(-c2ccccc2)n1 9788293 BJIDPVHBRASVAS-UHFFFAOYSA-N 491.516 3.962 0 40 JHAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)cc1C 9861681 ASJCIQAVYBWXEI-UHFFFAOYSA-N 452.562 3.968 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2cc(C)ccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973915 JNPBUYUCROOLEH-UHFFFAOYSA-N 480.590 3.912 0 40 JHAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 10076382 GWRQTBQTRXTMIW-UHFFFAOYSA-N 494.360 3.732 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)o1 12480020 PLNVTHVNRSAFAE-OAQYLSRUSA-N 497.621 3.893 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)cc2)cc1 12521171 UJBHBUXGNJSKAZ-UHFFFAOYSA-N 481.574 3.905 0 40 JHAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2c(Cl)cccc2Cl)c1 12605647 IFBFZPZZJBYRPE-UHFFFAOYSA-N 461.348 3.866 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 12679407 SSKLFYXCMGBBFW-UHFFFAOYSA-N 498.944 3.571 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)n2)C[C@@H](C)O1 12734538 ZWHYMFNJKQTMDR-JKDFXYPNSA-N 467.016 3.847 0 40 JHAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 12846221 REOGUDVOOJWDGR-ZBLYBZFDSA-N 495.551 3.898 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1)C(=O)O 12896576 BCONSNMHVHWOBN-ZNZBMKLDSA-N 486.565 3.877 0 40 JHAB biogenic O=C(NC[C@H](c1cccs1)N1CCOCC1)c1nc(-c2cccs2)n(-c2ccccc2)n1 12909010 JMDHPIFDOOMHAV-GOSISDBHSA-N 465.604 3.861 0 40 JHAB CC(C)c1ccccc1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 12981529 LQUJYBGPXKPWCQ-UHFFFAOYSA-N 457.552 3.531 0 40 JHAB O=C(CSc1nc2ccccc2s1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1 13038680 NEDYETJSKAAFQJ-UHFFFAOYSA-N 480.659 3.976 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)ccc21 13040107 ZEKHEVLGAWHBBF-UHFFFAOYSA-N 494.592 3.899 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13498653 KCFRSTSTGQIPAY-UPVQGACJSA-N 480.613 3.844 0 40 JHAB Cc1cccc(C)c1N(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](C(=O)NCc1ccco1)C(C)C 13502807 KIHGVNBTRBWVLP-DEOSSOPVSA-N 497.617 3.549 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506594 RHVMFHNWXOMRBG-QHCPKHFHSA-N 467.497 3.570 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)[C@@H](CC(C)C)N1C(=O)c3ccccc3C1=O)CC2 13577181 LFNNJEIOTOJYDF-HRAATJIYSA-N 450.535 3.860 0 40 JHAB biogenic COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 13592095 KIQVEZYPBQPHPC-SIJXKNKUSA-N 455.942 3.936 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)CC1 13610048 RBCJESUQMMMRTR-UHFFFAOYSA-N 491.613 3.799 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13648106 PVBVISDBLPIMFD-UHFFFAOYSA-N 456.495 3.755 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ccc(Cl)cc3)C2)cc1 13680630 ORBIRTNZBWIWHI-INIZCTEOSA-N 469.028 3.658 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)nc2)nc2cc(NC(=O)C[C@H]3OC(=O)c4ccccc43)ccc21 13693431 XRDPHAFCXJHKSW-HXUWFJFHSA-N 489.919 3.792 0 40 JHAB CC[C@@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccc(F)cc1)S(C)(=O)=O 13715683 LMZSJYIZTVVUOC-INIZCTEOSA-N 468.572 3.736 0 40 JHAB O=C(CCc1ccco1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 14198233 XYGVSFMIKVDYPV-UHFFFAOYSA-N 454.577 3.583 0 40 JHAB O=C(CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccccc1Cl 14200114 SXRFOOXJTZVFTI-UHFFFAOYSA-N 453.970 3.575 0 40 JHAB C[C@H](C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)n1c(=O)oc2ccccc21 14367647 UHPMSSCLCFHSCW-OAHLLOKOSA-N 450.520 3.754 0 40 JHAB Nc1c(N(Cc2ccccc2)C(=O)c2cc(F)c(F)c(F)c2F)c(=O)[nH]c(=O)n1Cc1ccccc1 14383079 ANUPGKCTFNBQRQ-UHFFFAOYSA-N 498.436 3.571 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 15018591 SJDMBVPDZCXYRL-FBHQFGEZSA-N 482.989 3.850 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc(Br)ccc1O 15181079 YEHOIVOWPFCBEA-UHFFFAOYSA-N 492.244 3.994 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(Cc2ccccc2)CC1 15345037 ZCAPHPPNUZDUKX-UHFFFAOYSA-N 477.630 3.585 0 40 JHAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)[C@@H]1COc2ccccc2O1 15587589 JPCICBUXQUPJAD-AVRDEDQJSA-N 466.877 3.994 0 40 JHAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccccc2S[C@H](C)C(=O)Nc2cc(C)on2)no1 15694026 DMAORFNZPQHCKD-ZIAGYGMSSA-N 458.496 3.583 0 40 JHAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)cc3Cl)nc2O)cc1 17026180 MZBAMLMNJLRUOC-UHFFFAOYSA-N 479.967 3.716 0 40 JHAB COc1cc(C2SCCS2)ccc1OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 18699185 RHYNXMUDLACUSG-OAHLLOKOSA-N 473.572 3.904 0 40 JHAB O=C(CN[C@H](Cc1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 19538714 WLNWSMVAVDLCCP-RUZDIDTESA-N 463.603 3.983 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1ccc(F)c(F)c1F 20023055 WKOIMBYQTJUIQP-UHFFFAOYSA-N 462.877 3.996 0 40 JHAB Cc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2cc1C 20081777 HKOJVUCPTCFHJX-XMMPIXPASA-N 472.593 3.555 0 40 JHAB COc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(c5ccccc5F)CC4)nc3C2)c(OC)c1 20101942 QSOYWGSMFAMKLK-KRWDZBQOSA-N 462.525 3.872 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O 20109423 ATNUSOJQNQAFBF-QHCPKHFHSA-N 490.608 3.940 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1OC 20453817 CCEQBVJMBIMEIZ-MRXNPFEDSA-N 481.014 3.776 0 40 JHAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccccc23)cc1 20574187 KCHKCBSOUMCJMF-AREMUKBSSA-N 473.554 3.922 0 40 JHAB NC(=O)c1c(NC(=O)COC(=O)c2ccc(OCc3cscn3)cc2)sc2c1CCCC2 21739376 FOVPUSLFOPRCCJ-UHFFFAOYSA-N 471.560 3.557 0 40 JHAB O=C([C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCC[C@@H](C(F)(F)F)C1 23241045 WLPUVHNNZGIFDS-CZUORRHYSA-N 483.350 3.793 0 40 JHAB CS(=O)(=O)N1CCC(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)CC1 25349770 MOLJJQJJTJVRII-IBGZPJMESA-N 459.999 3.741 0 40 JHAB O=C(NCCOc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 29293898 IXASPCLEQONABD-UHFFFAOYSA-N 454.951 3.853 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)cc1 29990546 ZZBXJLRECRLCAG-QGZVFWFLSA-N 466.548 3.795 0 40 JHAB COC(=O)C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(C)cc1 31099946 QBEFRLKMPXPSPR-JOCHJYFZSA-N 458.580 3.594 0 40 JHAB CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(c3ccc(Sc4ccc(C)cc4)nn3)C2)CC1 32974810 NIYTUHQOFANFED-IBGZPJMESA-N 483.638 3.890 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1 33028771 UHZUMUJYJZQOQJ-UHFFFAOYSA-N 466.538 3.813 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(c3ccccc3)c3ccccc3)CC2)c1 33590631 KCPVEFPHVLUKGX-UHFFFAOYSA-N 477.630 3.516 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2C)cc1 34736038 CCDGKWZCWJNSCR-OAHLLOKOSA-N 453.568 3.608 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CC1 35262622 AZIDEDRIGHTDEV-UHFFFAOYSA-N 482.531 3.952 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)N(C)C)cc1 36384575 QWRPMAPVJVSTLD-QHCPKHFHSA-N 471.554 3.668 0 40 JHAB CSc1nnc(CCCNC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)n1C1CCCC1 39983301 HJXUHVJHUQAHKX-GOSISDBHSA-N 455.628 3.834 0 40 JHAB CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2o1 40059946 FXNYCQDQEXABOW-UHFFFAOYSA-N 457.552 3.774 0 40 JHAB COc1cc(/C=C/C(=O)Nc2cccc(CN3CCC[C@H]3C(N)=O)c2)ccc1OCC(C)C 40157923 UXIVRBBBTHXDGG-YUAYGMJFSA-N 451.567 3.832 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4)[nH]c(=O)c32)cc1 40399192 GHKHJUSOMFIDTN-SFHVURJKSA-N 475.505 3.535 0 40 JHAB Cc1cccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)c1 41077255 GJPWRIFQLIRTPA-UHFFFAOYSA-N 481.892 3.932 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc(C)cc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089821 DSGNHLNRDUOEAM-UHFFFAOYSA-N 461.522 3.685 0 40 JHAB O=C(c1ccc(CS(=O)(=O)N2CCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 44841778 DKQNYEFJQZNWRC-UHFFFAOYSA-N 495.567 3.984 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 57316324 JRUTZRJUXIMNOI-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414962 LIWBRFVCYFQXPF-QHCPKHFHSA-N 468.985 3.560 0 40 JHAB Cc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2cc1C 57607599 RRBADSQLPUIPFF-QHCPKHFHSA-N 458.566 3.513 0 40 JHAB COc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64986003 HHOZMEQJBPDRDN-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1ccccc1Br 67219209 BFUZTGYBWBTBAG-UHFFFAOYSA-N 491.305 3.614 0 40 JHAB Cn1nc(Br)c(C(=O)NCC(=O)Nc2ccccc2Oc2ccccc2Cl)c1N 72272263 DVYOUMQAAGDROE-UHFFFAOYSA-N 478.734 3.579 0 40 JHAB CCCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1[C@@H](CC)N(C)C 89955419 RQYJWYAXIOYFQM-MRXNPFEDSA-N 460.604 3.637 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1 95348741 NTGUIBGLWHDWOW-UHFFFAOYSA-N 458.606 3.997 0 40 JHAB COc1ccc(N2CCC(C(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)CC2)nn1 95480213 HJGBGLJBXOCFIH-UHFFFAOYSA-N 453.446 3.849 0 40 JHAB O=C(O)C12C[C@H]3C[C@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 101273931 AFAMMQVMYCWOBJ-KKQCZIFWSA-N 457.914 3.618 0 40 JHAB COc1ccc(Oc2ccc(NC(=O)[C@@H](C)N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 222418744 SJXAFAXJGJLGNL-LYJMWVNJSA-N 458.514 3.868 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222530910 ZYBXDIFJYYSKSZ-NRFANRHFSA-N 498.020 3.577 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222664142 ZUUNKEIXLTXMLW-MRXNPFEDSA-N 491.013 3.572 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222970015 OTQYESQUYGTDCB-RUZDIDTESA-N 493.629 3.744 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)COc2ccccc2)cc1 223000921 QMLYUEDZDHZMCP-HXUWFJFHSA-N 462.546 3.816 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223012375 CROIMFINIBNKHF-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223663823 YDOPMSHMLLYPSV-HSZRJFAPSA-N 493.604 3.794 0 40 JHAB CCOc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223901632 QTGIDIKJYKMOKK-UHFFFAOYSA-N 474.529 3.918 0 40 JHAB Cc1cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1Cl 224417178 UZKQOZYUZNNEEX-GOSISDBHSA-N 481.014 3.786 0 40 JHAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224494099 SBAJPFLUWFOWHP-QHCPKHFHSA-N 452.532 3.736 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1OC 224507972 MEPYKWKAXQENHY-VWLOTQADSA-N 496.585 3.593 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(CN4CCCCC4)cc3)ccc21 224540454 XYBSIOIEAPIDIT-UHFFFAOYSA-N 459.637 3.937 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(OC)cc1 224566572 XSJPDMKGXLYDHV-DEOSSOPVSA-N 454.567 3.949 0 40 JHAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225493279 PNCDEGHQUYDUCL-UHFFFAOYSA-N 492.960 3.588 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225523761 CGFOFLWKTFDRIZ-IBGZPJMESA-N 494.057 3.665 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225590746 UCAZDCVDMXAAHX-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB COc1ccc(CN(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 225996840 YQCKTTIIUSCWQI-UHFFFAOYSA-N 452.576 3.587 0 40 JHAB COc1c(Br)cc(Br)cc1C(=O)Nc1cc(N)ccc1N1CCN(C)CC1 226259590 RKBXBTQPELWUCP-UHFFFAOYSA-N 498.219 3.807 0 40 JHAB COCCN1C(=O)C[C@@H](C(=O)N(CCc2cccc(Cl)c2)CC(=O)O)[C@@H]1c1ccccc1Cl 257210655 BVPKRPLKJKWNQK-XXBNENTESA-N 493.387 3.685 0 40 JHAB CC[C@H](C)CN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 257225517 FGNZMCAEEZSCPC-AVRWGWEMSA-N 467.050 3.826 0 40 JHAB CN(C)C(=O)c1cnn2c([C@@H]3CCCCN3C(=O)c3ccccc3CN3CCCCC3)ccnc12 257274642 NLYKORJAOWECKT-QHCPKHFHSA-N 474.609 3.784 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408622218 VBOJGGJKFXVFDU-MRXNPFEDSA-N 463.987 3.759 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@@H]2C1 408642102 NTQWWJUZEDOHBZ-WQTXXOFMSA-N 462.477 3.630 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408654976 CECXGMNQVYBRSY-QOYWPIMFSA-N 474.513 3.582 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3)c2=O)=N[C@H]1c1ccc(Br)cc1 408732345 UUVRFAKTZUXYCS-LVSKKATPSA-N 483.387 3.670 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3)C2)cc1 409151256 FUTALYWEGFWSAB-MQSCRBSSSA-N 477.605 3.833 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1 409393957 ZKOMTHZSFOHRHC-UHFFFAOYSA-N 498.432 3.506 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1ccc2nc(O)nc(O)c2c1 641913150 XXZBTDFOOIOMSQ-UHFFFAOYSA-N 493.570 3.776 0 40 JHAB CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1 1857524011 HHJIZLMOCIYWJF-HNNXBMFYSA-N 456.493 3.968 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NCc1ccco1)OCCO3 891097 ZNKJTMCQDNTVJR-UHFFFAOYSA-N 451.504 3.562 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 1325743 MJSASGYCMZYFCL-UHFFFAOYSA-N 462.579 3.600 0 40 JHAB CCOC(=O)c1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)sc2c1CC[C@H](C)C2 1892789 OUFFOERXZLNUMU-LBPRGKRZSA-N 486.619 3.734 0 40 JHAB COc1ccc(CN(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 2393735 PPDVTAATHNBHKD-PKOBYXMFSA-N 465.999 3.949 0 40 JHAB O=C(NCCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 2938197 QAILOWXZVOXKHZ-JOCHJYFZSA-N 487.419 3.698 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1 4121671 MEZUSAXUVUEDMK-UHFFFAOYSA-N 454.596 3.661 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1 6196856 AHSDTAMQBQWWME-DEOSSOPVSA-N 476.556 3.922 0 40 JHAB COc1ccc(CCNC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1OC 6408204 ABXHYEXPGRKNCA-QFIPXVFZSA-N 495.645 3.952 0 40 JHAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)cc2)cc1 8384257 XBXAURTULBHYSY-FQEVSTJZSA-N 461.470 3.582 0 40 JHAB COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1OC 8751481 ZKIYGJORYSUCAN-UHFFFAOYSA-N 461.356 3.635 0 40 JHAB Cc1csc(CC(=O)N2CCN(C(=O)/C=C/c3cc(C)n(-c4ccnn4C(C)C)c3C)CC2)n1 8853355 YTTHMOMYXDEYHJ-VOTSOKGWSA-N 480.638 3.563 0 40 JHAB CCc1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1 8930266 PXSSPQWKOINLIW-UHFFFAOYSA-N 458.514 3.945 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccccc2Cl)C(=O)[C@]31C 8952137 LOAJOQRRLHJNAE-SXBQZSJRSA-N 480.952 3.570 0 40 JHAB biogenic CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)OC 9052438 HQBQXXIYMXDYHR-XMMPIXPASA-N 498.535 3.622 0 40 JHAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9253695 LRZPWNRTYUCDFI-UHFFFAOYSA-N 493.976 3.920 0 40 JHAB Cn1c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nnc1-c1ccncc1 9335604 JDGHEJYKHPAULS-UHFFFAOYSA-N 450.593 3.985 0 40 JHAB COc1ccc(N2C(SCc3c(F)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9344169 SMYXQRVFCABFCX-IAGOWNOFSA-N 470.975 3.771 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)cc(Cl)c3)s2)s1 9367069 JZJHKYUWFTVYTH-UHFFFAOYSA-N 461.381 3.988 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1c[nH]c2ccccc12 9382331 SFSAKULVSDYOQU-UHFFFAOYSA-N 467.551 3.821 0 40 JHAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ccc(Br)c(C)c3)C2=O)cc1 9420112 BSJHCDOTHRFPSJ-IBGZPJMESA-N 474.355 3.648 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 9487832 RLEJBAWMKAANEK-UHFFFAOYSA-N 461.885 3.711 0 40 JHAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc(F)cc1F 9519804 WZEZGOYPYVDABX-UHFFFAOYSA-N 489.544 3.735 0 40 JHAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3nccs3)CC2)c1 9582570 YGBWGWJAYGWDPF-UHFFFAOYSA-N 495.001 3.723 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccccc1Cc1ccccc1 9631989 OXCYRSCPBLJASH-UHFFFAOYSA-N 454.548 3.554 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 9632791 ZSKVDRVEOGEKAU-HNNXBMFYSA-N 452.960 3.929 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCOc2cc(C)ccc2C)c1 9753850 VRGJBFQGXLIMKU-UHFFFAOYSA-N 489.638 3.578 0 40 JHAB CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755547 DRMACMNAOZNPDD-UHFFFAOYSA-N 487.603 3.935 0 40 JHAB O=C(CSc1nncn1-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9792459 BNAXZUIKCDKWHS-UHFFFAOYSA-N 471.608 3.563 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cc12 9883824 KHYXRFIOPNXGOT-IBGZPJMESA-N 472.998 3.571 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(Cl)cc2)cc1 10111193 FLJDONGYFATWED-UHFFFAOYSA-N 494.057 3.926 0 40 JHAB Cc1cc2ccccc2n1CC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 10622124 ZVPVDDPQESZPHA-UHFFFAOYSA-N 457.412 3.731 0 40 JHAB Cc1ccn(-c2ccc(NS(=O)(=O)c3ccc4oc5cc(-n6cnnn6)ccc5c4c3)cc2)n1 12463174 XESUWKRKRDLDKW-UHFFFAOYSA-N 471.502 3.857 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(C2CCCCC2)[C@@H](C)C(=O)NC2CCCCC2)cc1 12473607 NAANEMUKIOBZBY-TYHYVREOSA-N 489.682 3.681 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 12677149 PBVDURVVPOEZKA-QHCPKHFHSA-N 465.575 3.598 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1 12702008 JQKFSAOFMDUISD-JOCHJYFZSA-N 491.617 3.575 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)o1 12714599 YEMFROQEPOFYKR-OAQYLSRUSA-N 495.605 3.789 0 40 JHAB CC(C)Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12749631 YSJANYXSMWKYRA-IBGZPJMESA-N 486.634 3.934 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccccc4)o3)CC2)ccc1Br 12760688 CMSNPNNLXMAPNP-UHFFFAOYSA-N 476.396 3.919 0 40 JHAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NC[C@H](C(C)C)N4CCOCC4)cc3)ccc12 12769714 RYSKMAKSQMEPOD-XMMPIXPASA-N 464.562 3.767 0 40 JHAB CC(C)(CNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCCCC1 12802156 ALYTWOVFHWCWDK-UHFFFAOYSA-N 455.624 3.822 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nc(CCC(N)=O)n(C3CC3)c1=S)CC2 12908543 YSLUBKRMAVBOGG-RUZDIDTESA-N 493.633 3.789 0 40 JHAB O=C(N[C@@H]1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12976186 NURJIONWXZANIP-QGZVFWFLSA-N 487.430 3.981 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 13056303 DXVWLAMHIBVLKK-UHFFFAOYSA-N 464.031 3.891 0 40 JHAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)C(C)C)cc1 13073313 NBYJVXGUHPFYSL-LOSJGSFVSA-N 467.610 3.802 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cn2nnc3ccccc32)cc1 13128007 BINPAZPSMXONDY-UHFFFAOYSA-N 461.547 3.516 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 13500570 HZVWZAUIFNMILT-RUZDIDTESA-N 492.599 3.901 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCCCC3)cc2)cc1 13632744 VPKFDZXOGKBHJH-UHFFFAOYSA-N 461.653 3.839 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712465 DRUABJOHAQUKSZ-HXUWFJFHSA-N 463.987 3.759 0 40 JHAB CCOc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1OCC 14241221 NBHLUFDSEPACHP-UHFFFAOYSA-N 470.591 3.665 0 40 JHAB COCc1cc(C)nc2sc3c(c12)N[C@@H](c1c(C(=O)O)[nH]c2cc(OC)ccc12)NC3=O 15024579 UNQAAMWORVTMOC-LJQANCHMSA-N 452.492 3.793 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc4ccccc4c(=O)n3C[C@H]3CCCO3)ccc21 16808325 VLDKTTCCHIJQBD-OXJNMPFZSA-N 477.586 3.848 0 40 JHAB CCN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930253 GZCJZWVZVZLGEY-UHFFFAOYSA-N 465.015 3.841 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(F)c2)cc1OC 20011299 HYRWLKVMRXAMHN-UHFFFAOYSA-N 490.528 3.854 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccccc2OC)c(Cl)c1 20023401 OQVUTGUXXXXQTR-OAHLLOKOSA-N 454.976 3.683 0 40 JHAB CCN1C(SCC(=O)Nc2cccc(Br)c2)=NS(=O)(=O)c2ccccc21 21657705 DSIHBHYYXXOGAP-UHFFFAOYSA-N 454.371 3.706 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(F)c(Cl)c1 21728374 QQLLIBIPIWXTLZ-UHFFFAOYSA-N 490.988 3.642 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCCC2)cc1Cl 22248111 SMBHANWDDBLJDI-HXUWFJFHSA-N 450.988 3.641 0 40 JHAB O=C(CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1 22799611 XSBKYKDGJNARIL-MHZLTWQESA-N 494.998 3.941 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1OC 22929375 NBRBFCDSJFPIJE-SANMLTNESA-N 494.615 3.917 0 40 JHAB COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 24192926 INFOIKQJZUFEFM-RUZDIDTESA-N 492.572 3.695 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cc1F 24581745 DWZLEFACGMGCJM-UHFFFAOYSA-N 462.477 3.911 0 40 JHAB CC(=O)N(c1nc(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cs1)c1ccccc1F 24852219 XAHVGSTXIBUNMI-CYBMUJFWSA-N 467.478 3.695 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 29762521 QIAVQQQTKMXOPN-OAHLLOKOSA-N 463.987 3.905 0 40 JHAB COc1cc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)c(C)c3)c2=O)cc(OC)c1 35396786 SDOBSCFVGKANKY-UHFFFAOYSA-N 484.574 3.571 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)cc1 35424704 SZBCKUWFQHLCLO-UHFFFAOYSA-N 483.484 3.570 0 40 JHAB Cc1ccn(-c2ccc(NC(=O)c3cc(C(=O)Nc4ccc(-n5ccc(C)n5)cc4)n(C)n3)cc2)n1 36617909 ABQSZXXBALNTFD-UHFFFAOYSA-N 480.532 3.913 0 40 JHAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)C1 37191826 YJZRSPWJJJDGCC-SFTDATJTSA-N 471.605 3.559 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@@H](C)CN2C[C@@H](C)C[C@@H](C)C2)nn1-c1ccccc1C(F)(F)F 60015891 FSLPRWVLGXBJGR-XHSDSOJGSA-N 450.505 3.656 0 40 JHAB CN(C)CCCN(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1 62620872 NEKTVWHSAWKAEF-UHFFFAOYSA-N 486.659 3.822 0 40 JHAB Cc1ccc(CNC(=O)C2=NO[C@@H](Cc3nc(-c4cccc(Br)c4)no3)C2)cc1 66088385 FEYVEJGURGZNCL-QGZVFWFLSA-N 455.312 3.811 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccccc1F 67218954 OELJQTYLTJMGFF-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB Cc1cc2nc(SCC(=O)NCc3ccccc3Br)n(Cc3ccco3)c(=O)c2[nH]1 67236513 JXSJOMFRDHCGHV-UHFFFAOYSA-N 487.379 3.845 0 40 JHAB CC(C)c1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(Cc3nnsc3Cl)c2=O)cc1 96920312 GFMSOQNCBPIUHS-JKQIVKDKSA-N 462.040 3.811 0 40 JHAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@@H]3C2=O)cc1 98212481 KNOBJBFPBOCMOO-OALUTQOASA-N 470.327 3.504 0 40 JHAB O=C1[C@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C[C@]4(Cl)C(Cl)=C3Cl)[C@@H]2C(=O)N1OCc1ccccc1 100391817 TWXVBDCWJPOARZ-ZXFZSPPXSA-N 475.155 3.795 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@@H]3C[C@H](c4ccccc4)[C@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1 101078475 TYZOICQAIXRHJL-MGMMFMINSA-N 453.336 3.812 0 40 JHAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)C(C)C)cc1 138592334 TUOBZEYKLCMCHC-HXUWFJFHSA-N 481.578 3.680 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCCc1cccc2ccccc12 222610248 YGSKSVXTGRANTR-UHFFFAOYSA-N 454.592 3.780 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222622248 DJSYHVVKAFYJDT-HSZRJFAPSA-N 491.629 3.541 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222967263 UVBSTISLOWQZGQ-OAQYLSRUSA-N 495.645 3.939 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223034451 BWTWLYMMQNXFGD-QFIPXVFZSA-N 487.666 3.875 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223060132 CUINMGDRMVWEHA-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223673218 WOMUXRIXMTWYLN-JOCHJYFZSA-N 491.629 3.624 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223747902 DJHRRNZSEYZUJY-GFCCVEGCSA-N 493.998 3.773 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223858043 CANILFRHYROCBI-IBGZPJMESA-N 491.629 3.659 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224104523 DNAWVVPAAQXGBQ-QFIPXVFZSA-N 499.677 3.751 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224152847 SYOJSROLVXSUPU-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224153247 ZDYZVAGECZATQL-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN4CCCC4)cc3)c2)CC1 224507477 FMRJJYSHDKHCDM-UHFFFAOYSA-N 455.624 3.633 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224529327 BKKWBBQDNFPOLK-DEOSSOPVSA-N 487.666 3.649 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 224610769 RCWQUIUCMFHLDK-UHFFFAOYSA-N 462.015 3.650 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225148960 DZLCFLSURIZZRN-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(OC)cc1 225471866 ONFRBHDYYHZIAF-OAHLLOKOSA-N 465.413 3.854 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 225541323 OMBOOUVWLCQFTA-IBGZPJMESA-N 494.057 3.665 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225933993 BOHDGJXLAVGAIK-INIZCTEOSA-N 461.035 3.690 0 40 JHAB Cc1ccnn1CCC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257286690 PMOSFUDDVWPDPV-UHFFFAOYSA-N 452.599 3.672 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C2(c3cccc(F)c3)CCOCC2)C[C@]12CCCCC(=O)N2 257294784 QVSLTNVUOFDRFT-NEKDWFFYSA-N 480.580 3.938 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2CC[C@H]3[C@@H]2CCCC(=O)N3Cc2ccccc2)c(Cl)c1 257318155 VMSMLLWXSBFKQY-GOTSBHOMSA-N 468.985 3.893 0 40 JHAB O=C(Nc1ccc2[nH]cc([C@H](C(=O)O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1)c1ccccc1 263585248 GRHGSMGHAGADNA-MIRXNBLZSA-N 482.540 3.827 0 40 JHAB biogenic COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)C1CCCCC1 408636502 RGEUDZHFEBPNAC-UHFFFAOYSA-N 474.579 3.737 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408646679 WBJSEXRECKKVRY-KPUOSGPGSA-N 472.541 3.966 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408656977 IBQMIPNODCHABH-IKTUDFLQSA-N 478.932 3.834 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)c1 408926384 SNSILDNUZVFBMX-UHFFFAOYSA-N 472.519 3.774 0 40 JHAB CC(C)(C)OC(=O)N1CCC2(CCCc3nccc(n3)Nc3ncc(s3)C(=O)NC2)CC1 585262810 IAHLAEYTQTXTJV-UHFFFAOYSA-N 458.588 3.760 0 40 JHAB COc1ccc(-c2nc(-c3cn(CC(N)=O)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547205955 BYDKJGNVKXRWLP-UHFFFAOYSA-N 470.485 3.827 0 40 JHAB biogenic CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccc(F)cc1)CC2 1549166443 DINLWRAOZSCJNJ-HSZRJFAPSA-N 463.553 3.681 0 40 JHAB Cc1cccc(F)c1C(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 2055785631 SEIAMMLZJWVUHG-AMGIVPHBSA-N 459.521 3.567 0 40 JHAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cn(C)nc4C)c3N2)cc1OC 647104 CUHCTOWWULDCIT-APWZRJJASA-N 478.475 3.533 0 40 JHAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2CC)cc1 881643 XLCWWYFIFPXBPA-UHFFFAOYSA-N 454.552 3.941 0 40 JHAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(C)C)CC(=O)N32)cc(OC)c1OC 2092170 DAUYORSVVJDBJV-NBGIEHNGSA-N 477.561 3.535 0 40 JHAB biogenic CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2092482 ZVSLQXARACAWHL-CUYJMHBOSA-N 484.600 3.789 0 40 JHAB biogenic COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 2729905 YKUXZIIWJSABPN-OAQYLSRUSA-N 473.485 3.790 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 3272402 KFVSXCXTVMXZMD-UHFFFAOYSA-N 484.647 3.984 0 40 JHAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 3358524 ZXDSCEHTIVETNV-UHFFFAOYSA-N 481.512 3.855 0 40 JHAB O=C(N[C@@H]1CCCN1C(=O)/C=C\c1ccccc1)N[C@H]1CCCN1C(=O)/C=C\c1ccccc1 5552290 KJHNJBWYWNWBME-BGNNRGMESA-N 458.562 3.609 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)NCc4ccco4)n3C)cc2)cc1 6088898 VCNSROUCIALPIP-UHFFFAOYSA-N 497.602 3.593 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc2c1 8586087 VLCLXCAEFDBWPD-HYBUGGRVSA-N 456.550 3.544 0 40 JHAB CCn1c(CSc2ccc3ccccc3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8746465 BVJVHBUKYLMXDY-UHFFFAOYSA-N 468.604 3.918 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2Cl)CC1 8831685 XDXINFBJCGKGLF-UHFFFAOYSA-N 451.379 3.789 0 40 JHAB O=c1/c(=C/c2ccccc2OCCOCCOc2ccccc2)sc2nc3ccccc3n12 8837482 NNJLMDLBNHLLIL-MOHJPFBDSA-N 458.539 3.931 0 40 JHAB COc1cccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@@H]2CCS(=O)(=O)C2)c1 8868478 DUKNGJNQMRXECV-OAHLLOKOSA-N 458.363 3.840 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1Br 9076198 BCMGRNSBAWFDDJ-UHFFFAOYSA-N 492.136 3.584 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)n(C)c3ccccc23)CC1 9096574 SENLZRHGRCMBJV-SANMLTNESA-N 488.588 3.769 0 40 JHAB Cc1nc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cs1 9112343 XDWTYOGCIJFLOV-JXMROGBWSA-N 485.587 3.917 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N(c4ccccc4)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1 9218848 OJBCFTYQFJOUAI-HXUWFJFHSA-N 493.610 3.654 0 40 JHAB CCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2 9239153 FNDHGFCPKNBPEV-MOPGFXCFSA-N 459.959 3.909 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2)C1 9283298 OSPLIRWRPQZFLS-HOTGVXAUSA-N 464.971 3.802 0 40 JHAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCN(c5ncccn5)CC4)c(C)c3cc2c1C 9302868 CBDGCIHYRUXXCC-UHFFFAOYSA-N 460.534 3.844 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1S(=O)(=O)N(C)C 9316432 NIPHSCYETDOVIW-UHFFFAOYSA-N 489.598 3.709 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9441970 BBBHYMCQPKVFGD-UHFFFAOYSA-N 479.543 3.554 0 40 JHAB CSc1nnc(CCCNC(=O)c2nn(-c3ccc(C)cc3C)nc2C)n1C1CCCC1 9457870 MBHRCKQWTOMTSC-UHFFFAOYSA-N 453.616 3.984 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1 9494046 RMHPMRWEUGMYIN-HNNXBMFYSA-N 452.584 3.511 0 40 JHAB CS(=O)(=O)N1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 9583260 JZUJWPTURGSKBN-UHFFFAOYSA-N 451.577 3.502 0 40 JHAB COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)Nc1ccc(F)cc1 9630559 QGEPCWPXQOPFQB-UHFFFAOYSA-N 481.499 3.953 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-n4cccc4)sc(C)c3C)CC2)cc1 9633035 NKTJDNNCVKUGKN-UHFFFAOYSA-N 471.604 3.505 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nc2cc(S(N)(=O)=O)ccc21 9712191 LVKOARKYDWLEFQ-UHFFFAOYSA-N 476.628 3.526 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)CCC4)C2=O)cc1 9882579 KDIHFMUUXVNTJN-UHFFFAOYSA-N 485.540 3.627 0 40 JHAB COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)ccc1OC(F)F 9955275 TYAKSQUDALCLHQ-UHFFFAOYSA-N 483.537 3.790 0 40 JHAB COc1ccc(-n2c(SCCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC 10081183 GOWWEDOIZBKFNW-UHFFFAOYSA-N 466.519 3.820 0 40 JHAB COc1ccccc1N(CCC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 10808717 SEBUFBJZNOVMGL-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB COc1ccc(-c2nc(SCc3c(F)cccc3Cl)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758168 CFFWATMXWQMEAZ-UHFFFAOYSA-N 472.929 3.788 0 40 JHAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCN(Cc2cn3ccccc3n2)CC1 12520080 OVNGJXJCBNAESS-UHFFFAOYSA-N 452.518 3.738 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N1CCC(c2nc3ccccc3s2)CC1 12682496 DHEMWKMNNYJMQV-XMMPIXPASA-N 480.615 3.847 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 12748607 ONQDDRTUCMXVNU-GOSISDBHSA-N 472.607 3.859 0 40 JHAB NC(=O)[C@@H]1CC(C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)=NN1c1ccccc1 12810169 BICNWANLNUPBKF-AWEZNQCLSA-N 487.688 3.763 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)cc1 12876724 JPMSNHIXZAXXEC-HSZRJFAPSA-N 499.658 3.685 0 40 JHAB CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)cs2)cc1 12907871 CSVCFOSZUUKYQQ-UHFFFAOYSA-N 477.558 3.797 0 40 JHAB Cc1ccc2c(C)c(CCC(=O)Nc3cc(S(=O)(=O)N(C)C)cc(C)c3C)c(=O)oc2c1 12919676 AGYLLEJNIXBDOA-UHFFFAOYSA-N 456.564 3.848 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(C[C@H](O)COc3cc(Cl)ccc3Cl)C2=O)cc1 12941954 AOKOUMPFEZDTPO-KSFYIVLOSA-N 467.349 3.685 0 40 JHAB CCC[C@@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499604 JLNOTGCDNOPHRT-QHCPKHFHSA-N 452.603 3.972 0 40 JHAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(C)c3)N(NC(=O)c3ccccc3)C2=S)cc1 13660399 ZUPQRUBFBNOASG-JOCHJYFZSA-N 488.569 3.680 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C 13670223 VMKONKFUFLYSID-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB COc1cc2c(cc1NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1)oc1ccccc12 13984968 DRFANAAIVXBEHV-GOSISDBHSA-N 465.893 3.861 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CNCc2ccccc2OC)c1 14361519 KXTPUWMEWSBUBV-UHFFFAOYSA-N 483.590 3.647 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)ccc1Cl 14410733 AXCJFHYRJSADOO-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB Cc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2c(C)nn(C)c2n1 14898848 LNCVNVZZIQQNAL-UHFFFAOYSA-N 455.584 3.711 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007457 TZNBLUVHWTWHCQ-UGKGYDQZSA-N 482.602 3.779 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(C)c1 20450502 SUHWEJYJHFFNMG-QFIPXVFZSA-N 472.607 3.785 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)c(Cl)c1 20493088 CVQNJQHFBCZTKW-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1cccs1 22107547 WFAIUIHGNCKOMQ-UHFFFAOYSA-N 467.012 3.969 0 40 JHAB CCOc1cc(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2nccn2C)ccc1OCC(C)C 22201936 LCYKSYHSDKPQNW-DEOSSOPVSA-N 465.550 3.916 0 40 JHAB COc1ccccc1CCCNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 22529231 MTDQKITUIHLJPH-UHFFFAOYSA-N 454.523 3.759 0 40 JHAB CCOC(=O)C1CCN([C@H](c2ccc(OCC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 22626289 MZSCXSVUTSBYJF-LJQANCHMSA-N 474.583 3.577 0 40 JHAB O=C1CC[C@@]2(C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)Sc3ccccc3N12 25829857 SUMBJSKCEGKICT-SFHVURJKSA-N 456.877 3.911 0 40 JHAB O=C(O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl 33781986 CURRSVNNULSBNI-ZSOIEALJSA-N 473.334 3.506 0 40 JHAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 36447003 RGEDAKVRTQUZLH-GOSISDBHSA-N 455.605 3.749 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)N(C)CCCc3cc(-c4cccc(F)c4)n(C)n3)ccc21 40158359 PHPFCLVROGIGDL-UHFFFAOYSA-N 484.597 3.779 0 40 JHAB CC(=O)NC(=O)N[C@@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)c1ccccc1 41105103 NFXKPDPPTOLCKS-FQEVSTJZSA-N 468.583 3.505 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O 44837046 GVLVCFRVEJFLQM-UHFFFAOYSA-N 470.455 3.565 0 40 JHAB CC[C@@H](Sc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)C(=O)Nc1cc(OC)cc(OC)c1 46047338 BSHPNILUWPMGEO-LJQANCHMSA-N 483.525 3.546 0 40 JHAB COc1ccc(S(N)(=O)=O)cc1C(=O)N(Cc1ccc(Cl)c(Cl)c1)CC(C)(C)N(C)C 48332478 YIVYTICJNWEISH-UHFFFAOYSA-N 488.437 3.632 0 40 JHAB COc1cc2cc(CCNS(=O)(=O)c3ccc(Br)s3)c(=O)[nH]c2cc1Cl 49597368 MSMCJEHKDZQZLM-UHFFFAOYSA-N 477.789 3.535 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1 64986024 MWCYNBPLGPGGKT-HSZRJFAPSA-N 466.515 3.627 0 40 JHAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cc(Cl)ccc4C)CC3)=C2C(=O)OC)cc1 67689660 YDSDKCUHUJBPBV-XMMPIXPASA-N 483.012 3.814 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1CC(O)=Nc2c1c(C)nn2-c1ncnc2[nH]cnc12 72405138 WRACADJPJFQQNL-MRXNPFEDSA-N 457.473 3.912 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCCN1Cc1nc(CNC(=O)c2ccccc2)no1 89662015 SGVOPOIASKVKJJ-PMACEKPBSA-N 469.586 3.754 0 40 JHAB O=C(c1nc(-c2cn(Cc3ccccc3)cn2)n2ccccc12)N1CCN(c2ccncc2)CC1 96155014 NENMDSMVRMIRHP-UHFFFAOYSA-N 463.545 3.604 0 40 JHAB O=C(CSc1nnc2nc(O)c(Cc3ccccc3)nn12)Nc1cccc(C(F)(F)F)c1 101144143 NWVIQAXLTBLMHG-UHFFFAOYSA-N 460.441 3.565 0 40 JHAB Cc1ccc(N2[C@@H]3c4ccccc4N(S(C)(=O)=O)[C@@H]2c2ccccc2N3S(C)(=O)=O)cc1 101380902 YYROKYPPROOGRF-ZRZAMGCNSA-N 469.588 3.758 0 40 JHAB CCN(CC)CCn1c(NC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)nc2ccccc21 102402453 GDRSPEDAPNAROY-MZKRTTBSSA-N 479.625 3.683 0 40 JHAB NC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 102980353 HQNHPBCBHFGHNN-OZXSUGGESA-N 492.487 3.857 0 40 JHAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 103450264 SNPLIDPNHFZYBK-UXHICEINSA-N 493.629 3.946 0 40 JHAB CC(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(Br)cc4Cl)C3=O)CC2)cc1 215740782 GAUNQVMUAGTEMO-HXUWFJFHSA-N 490.785 3.759 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1 222828656 QUGSWMLISXYRGK-OAHLLOKOSA-N 465.413 3.854 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1C 223614660 AGHBHFJIZLDGEV-UHFFFAOYSA-N 457.552 3.950 0 40 JHAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCCC3)cc1)CCCC2 223791914 JRIFKJPSGGXJNM-UHFFFAOYSA-N 478.636 3.940 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223857986 CANILFRHYROCBI-LJQANCHMSA-N 491.629 3.659 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 224033929 AXFMEDGQSVWNCG-HNNXBMFYSA-N 459.395 3.960 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cccc(Br)c1 224946358 KKFSECDAJJJEAB-UHFFFAOYSA-N 466.401 3.844 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225148867 UPSQAOOZSCDOSW-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CCc1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 245230287 OTIUDBMHFPOUGK-IUMDFAGCSA-N 499.611 3.992 0 40 JHAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(Cl)c(N4CCCCC4)c3)CCN2C)c1 257200059 ABWCGZRYALPOOV-HSZRJFAPSA-N 455.002 3.819 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257216542 CUYUBDFFOVMLRG-SANMLTNESA-N 467.541 3.680 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260906727 FHSFLLNUAIQOLR-OALUTQOASA-N 494.057 3.746 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)c2)CC1=O 408652615 DPOVXUVEZGFFRV-QIJUGHKUSA-N 488.540 3.890 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1Cl 408657201 GSWHENGNRFRMKQ-YKTUVVHCSA-N 464.905 3.755 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)cc1 408924351 HAMZKNJGHBBRTD-GOSISDBHSA-N 450.626 3.598 0 40 JHAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)n2CC)cc1 409345313 LBBIRTFGGOFAJV-UHFFFAOYSA-N 454.552 3.957 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc2ccccc2c1 409390098 JIWCZDGCPZAEKP-UHFFFAOYSA-N 472.574 3.758 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccccc3F)CCO2)C1=O 643557890 ZEZRHHAAKAUQRX-MHZLTWQESA-N 468.569 3.620 0 40 JHAB COCCn1cc2c3c(cccc31)NC1=C(C(=O)N(C(C)=O)C1)[C@H]2c1ccc(OC)c(OC)c1 1547139289 XMCAKMJXZQCQIQ-QHCPKHFHSA-N 461.518 3.505 0 40 JHAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 1223043 FNANVYQCXFFRFX-DEOSSOPVSA-N 456.502 3.778 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)COc3ccc4c(C)cc(=O)oc4c3)n2)cc1 2618728 RAZDXCJRJHVTGH-UHFFFAOYSA-N 480.498 3.794 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccncc1 2633499 MOWNFZFFYQGVON-UHFFFAOYSA-N 458.547 3.756 0 40 JHAB O=C(NC1CCCCCCC1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 2689061 VOPDNXIZBQSRRY-QZTJIDSGSA-N 456.033 3.863 0 40 JHAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 2690376 QKTHEEFNMFDEFL-UHFFFAOYSA-N 490.537 3.553 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6239923 OBUOVIPZEPMIQJ-UHFFFAOYSA-N 492.553 3.699 0 40 JHAB CCN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)[C@H]1CCS(=O)(=O)C1 8670799 XEJJJQKQSOKAOF-IBGZPJMESA-N 455.605 3.871 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2cccs2)cc1 8672207 SAHMWTZRNLDSFY-DHLKQENFSA-N 497.661 3.984 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 8779731 BZCQACBKEPCPEM-KRWDZBQOSA-N 499.612 3.941 0 40 JHAB O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NC[C@@H]1CCCO1 8822862 RFEGCNVXGZZOLE-JTQLQIEISA-N 491.820 3.594 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)nc2)CC1 8988264 ISIMYXYOJRIHGV-HSZRJFAPSA-N 475.618 3.743 0 40 JHAB O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9049753 VOLFAVFEILZKOH-UHFFFAOYSA-N 464.522 3.785 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)cc1C 9220985 TXOFDIUJRZSXRG-UHFFFAOYSA-N 479.602 3.871 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccccc1C(=O)Nc1ccccc1 9222646 WPFMMMXGUWNBKR-MHZLTWQESA-N 468.513 3.661 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)Cc2coc3cc(OC)ccc23)c1 9244901 SLYZVWOGTUPYKB-UHFFFAOYSA-N 488.562 3.505 0 40 JHAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC[C@@H]4CCCO4)n3N)c3ccccc3n2)cc1 9284867 NYZVWUQPAACYJG-SFHVURJKSA-N 474.590 3.570 0 40 JHAB Cn1c(=O)c2c(SCc3ccc(C(F)(F)F)cc3)nc(CC(C)(C)C)nc2n(C)c1=O 9382361 OSLMFCZDOYSJLH-UHFFFAOYSA-N 452.502 3.927 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c1 9439397 UIDLHJHSVDFPKT-UHFFFAOYSA-N 482.961 3.723 0 40 JHAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N(CC)CC(=O)NC(C)(C)C)c2c1C 9466413 RXBCJCSDJRKKQX-UHFFFAOYSA-N 475.659 3.903 0 40 JHAB Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c(C)s1 9588093 WOWOYTDFMRWILG-UHFFFAOYSA-N 476.668 3.544 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccs2)c2ccccc2OC)cc1 9669780 UGKJLPHSTDFOGK-UHFFFAOYSA-N 460.577 3.667 0 40 JHAB CCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)cc1OCC 9767895 JQCNCZSDVQLUII-CSKARUKUSA-N 469.494 3.516 0 40 JHAB Cc1ccc(N(Cc2ccc(C(=O)NCCCN3CCCCC3)cc2)S(C)(=O)=O)cc1C 10278413 XNBKRWWLWADWHN-UHFFFAOYSA-N 457.640 3.875 0 40 JHAB CCOc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 10294286 AQFATSVWSPGXEH-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1C 10295662 FKSSUCLRIVRXSS-UHFFFAOYSA-N 463.485 3.707 0 40 JHAB COc1cc(C(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)cc(Cl)c1OC(C)C 10639633 UCYXRGOEKHHNCY-UHFFFAOYSA-N 469.003 3.894 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)c(F)c1 10993091 SPFPXYOAYZIJAU-CQSZACIVSA-N 496.520 3.670 0 40 JHAB COCCn1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2sc3c(c2c1=O)CCCC3 11019130 UQKICUIOHIRBRN-BZUAXINKSA-N 463.669 3.968 0 40 JHAB CCc1cccc(C)c1Nc1nnc(SCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)s1 11583336 CJYGIZONUGZMGT-KRWDZBQOSA-N 469.592 3.524 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)c(OC)c1 11584533 AWDGYCLXBZNJRR-IBGZPJMESA-N 464.971 3.775 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)OCC(=O)Nc3ccc(Br)cc3Cl)cnc12 11659912 SIMSLWGJZAWOEC-UHFFFAOYSA-N 478.730 3.693 0 40 JHAB COCCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)S[C@@H](C)C2 11726527 RDNBGVKXXWTRSB-LBPRGKRZSA-N 462.622 3.575 0 40 JHAB O=C(C[C@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 12375882 AAKCLBZENKANBZ-AQNXPRMDSA-N 459.468 3.986 0 40 JHAB O=C(NC(=O)c1c(F)cccc1F)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12428419 CWUOVMPKDPSJPJ-UHFFFAOYSA-N 492.832 3.721 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478483 UFNLXSKKPPCWAL-QFIPXVFZSA-N 494.527 3.971 0 40 JHAB CCN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12555528 SJQXRHQFBVEIKB-LJQANCHMSA-N 464.563 3.815 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1 12629085 BOULTBAIYZGUBJ-JOCHJYFZSA-N 462.575 3.537 0 40 JHAB COc1ccc(-c2nnc([C@@H](C)Sc3nc(C4CC4)nc4c3c(=O)[nH]c(=O)n4C3CC3)o2)cc1 12817487 HSWRSCLZRLARCQ-LLVKDONJSA-N 478.534 3.604 0 40 JHAB 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O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 13134894 YALJYCMWPTVGLN-UHFFFAOYSA-N 494.194 3.608 0 40 JHAB CCCn1c(SCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)n[nH]c1=O 13164764 FUOKGUGKXSTROL-UHFFFAOYSA-N 484.607 3.749 0 40 JHAB COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13503919 UKRZLRYLVZPLBG-DEOSSOPVSA-N 466.561 3.856 0 40 JHAB Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1 13505828 GTAAMJISETXDKO-CJFMBICVSA-N 494.548 3.673 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506673 SSAGUYASFPMKKF-XMMPIXPASA-N 463.534 3.998 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506794 XZEXURRXQKQJJI-VWLOTQADSA-N 475.545 3.851 0 40 JHAB Cc1c(CC(=O)N2CCC[C@@H](C(=O)O)C2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13624872 XVUGNEPFFVURAO-GOSISDBHSA-N 453.535 3.995 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](c4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1 13638850 HWKMXZMWBMXBMP-NSHGMRRFSA-N 498.582 3.648 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccccc1)S(C)(=O)=O 13711466 ZPRYMOBFIAJIIV-FQEVSTJZSA-N 450.004 3.542 0 40 JHAB Cc1[nH]c2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 13945532 CMJNQZARZJTKQM-HYARGMPZSA-N 476.558 3.988 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1SCc1csc(C)n1)[C@@H]1CCS(=O)(=O)C1 14075844 ITWRKDYQWHAMJQ-CRAIPNDOSA-N 496.676 3.715 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1 14084711 UQJSBZCIDKKULT-MHZLTWQESA-N 478.593 3.872 0 40 JHAB CC(C)OCCCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 14154578 TXUXTFMSVBXKAV-UHFFFAOYSA-N 462.656 3.852 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(F)cc1 14401284 OECOJVYXSVPSTD-UHFFFAOYSA-N 497.592 3.983 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(OC)cc3OC)cs2)c1 15881050 HLGBFTNUORNSEJ-UHFFFAOYSA-N 457.508 3.611 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16010348 HDFCKWMEPBPNLL-UAKAABGRSA-N 469.463 3.699 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 19500578 VRCUYNJQIHJTOR-DEOSSOPVSA-N 495.672 3.562 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 20061136 PLPLZMBCOPAJTR-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB O=C1C[C@H](c2ccccc2F)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 20555696 XTZRNHFLZGJGFR-GOSISDBHSA-N 460.509 3.579 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)n1 21529654 WRKAGODJHJZYJK-UHFFFAOYSA-N 457.483 3.658 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1 22428789 MSDYEXHYQASWDC-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB C[C@H]1Cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccccc1 25767343 FRUDWFJQLZMTKS-NRFANRHFSA-N 475.614 3.785 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640346 LFZUFRSIIHFVTB-PMACEKPBSA-N 478.039 3.979 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C 32922110 VICHNZYXOVGDIF-MRXNPFEDSA-N 462.531 3.792 0 40 JHAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 32926627 TUWHXHBVNGCLTR-UHFFFAOYSA-N 480.546 3.662 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](c4ccccc4)C3)cc2)C1 36351146 RGRXHGKXKIGXEX-CTNGQTDRSA-N 462.637 3.676 0 40 JHAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3cccs3)n2)c1 41104863 JUUGDDWNOOFGEN-QGZVFWFLSA-N 496.614 3.766 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44873839 CESPYRROAVTBNK-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 57449605 NULWBBBXJINHEO-RBUKOAKNSA-N 459.612 3.542 0 40 JHAB CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H]1CC(O)=NC1=O 64219210 PXWUZEMOQXMNKP-NHCUHLMSSA-N 480.517 3.507 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1cccc(Br)c1 67218685 KAIVYGWSVILRPD-UHFFFAOYSA-N 490.404 3.930 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 72191530 COPWPTXCXATKBJ-IBGZPJMESA-N 485.541 3.510 0 40 JHAB 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COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccncc2)cc1OC 222885665 BBRWOIOIGYCEBW-SFHVURJKSA-N 465.525 3.514 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1OC 223385501 NPPWITMSWDOSRD-KRWDZBQOSA-N 478.611 3.642 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1CCCN1CCOCC1 223491803 HFWIETPRZLHZQM-CLJLJLNGSA-N 490.677 3.790 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc2ccccc2c1 223642498 DTJFSKOHDVJNDZ-QHCPKHFHSA-N 456.564 3.588 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccncc2)c1C 223713872 YNIIQLXCYUVUBB-ZEQRLZLVSA-N 463.607 3.869 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223743978 YNGGUMBWCXDHFS-GOTSBHOMSA-N 478.574 3.585 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224242561 MXFCGUZORKYHOH-JOCHJYFZSA-N 494.057 3.666 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccccc3Cl)s2)c1 224259947 RBLNVFNXBMWKDC-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB 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CCc1cc(Br)cc(CC)c1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 226056378 HNTOCZSTYHSSOH-UHFFFAOYSA-N 469.401 3.842 0 40 JHAB CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C(=O)CCCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1 226086508 FOXBAFUITBYEIA-KAMZKSLDSA-N 455.576 3.843 0 40 JHAB Cc1nc2c(c(Nc3ccccn3)n1)CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2 257256878 KNHFBQCXUXKUIE-UHFFFAOYSA-N 463.485 3.732 0 40 JHAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccnc(N5CCN(C)CC5)c4)C3)n2)c1 257313390 USEJYBHIRIOXAM-QFIPXVFZSA-N 472.593 3.744 0 40 JHAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1 260888443 ARUKBJWNXSSLBA-QFIPXVFZSA-N 480.586 3.839 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1 260947467 VTYZPXHIPFUINO-GOSISDBHSA-N 462.612 3.733 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 261004405 SEZIAJVDMNLMJG-IRLDBZIGSA-N 487.666 3.710 0 40 JHAB CCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408582829 FJTIGFBYXFRGDY-BEFAXECRSA-N 453.402 3.644 0 40 JHAB 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492.649 3.699 0 40 JHAB CCOc1ccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)cc1 1615117756 CBYGWGBDPVNNSC-IZZNHLLZSA-N 484.637 3.506 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1C 931918 IVNYUQAHJGNJPP-UHFFFAOYSA-N 470.683 3.876 0 40 JHAB COc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccc(Cl)cc1Cl 1004363 XKLPSNUEQOPJQK-UHFFFAOYSA-N 474.146 3.656 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 2450524 RJSINVHOJAUWBL-UHFFFAOYSA-N 451.483 3.555 0 40 JHAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nc5c6cnn(C)c6ncn5n4)c3N2)cc1 2802401 QNQIHCZRTPISLH-HOTGVXAUSA-N 469.431 3.543 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 3260679 FLXHVSALWBYYII-HSZRJFAPSA-N 467.522 3.538 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1 3416843 SZQDTLRONOZDFI-UHFFFAOYSA-N 482.514 3.628 0 40 JHAB CCCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6481551 BJNLDEXXINUXBY-MRXNPFEDSA-N 480.034 3.846 0 40 JHAB 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Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2CCCc2ccccc2)n(C)c1=O 9293017 DDGKVZSUSINQQJ-UHFFFAOYSA-N 485.632 3.521 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 9315315 SXPPROYYVRCSDL-GOSISDBHSA-N 466.969 3.699 0 40 JHAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(Br)cc1 9413139 OBMMORJTTHVTRX-UHFFFAOYSA-N 490.408 3.733 0 40 JHAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ccc(Br)cc3C)C2=O)cc1 9419712 VQDXEABEFONBBC-IBGZPJMESA-N 474.355 3.648 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1S(=O)(=O)N1CCCCCC1 9443986 SQRSUPODLHNZFB-UHFFFAOYSA-N 487.607 3.736 0 40 JHAB CC[C@@H](C)NC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 9469265 JPXNUPLPQOXDMA-CVEARBPZSA-N 462.595 3.670 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 9661990 CXWUGYJOMULAEO-UHFFFAOYSA-N 497.013 3.944 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(OC)c(OC)cc32)cc1 9698486 GTDTUSMWYLMTOG-UHFFFAOYSA-N 452.507 3.577 0 40 JHAB CCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12 9713286 VOJHVHYBOKQHFR-MRXNPFEDSA-N 455.518 3.518 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)C1=O 9721295 GBROQGPUIOPSPX-KMRXNPHXSA-N 487.556 3.985 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1C 10540349 RBQFCZHJFBKZGN-UHFFFAOYSA-N 457.640 3.737 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)cc1 11257332 LRSRJFZXHDQSFZ-UHFFFAOYSA-N 466.511 3.804 0 40 JHAB CC1(C)CC(O)CC(C)(C)N1C[C@H](O)COc1ccc(Br)cc1Br 12420384 PDLDVXVFWMNYBS-AWEZNQCLSA-N 465.226 3.965 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1 12479428 UKCKQVYJAUQZOS-JOCHJYFZSA-N 493.633 3.679 0 40 JHAB CCN1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 12552380 GTCYTNAPHCQAFO-UHFFFAOYSA-N 455.502 3.720 0 40 JHAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)C(=O)NC2CCCC2)c2ccccc2F)cc1 12640992 ZFKDOOSYEMQVLH-QFIPXVFZSA-N 469.557 3.882 0 40 JHAB CN(C)[C@@H](CNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)c1cccc(F)c1 12825502 ASSYDHDNWKLUTO-FQEVSTJZSA-N 468.529 3.822 0 40 JHAB CCN(Cc1cc(Cl)c2c(c1)OCCCO2)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 12853887 ATNXPTWGXKILDH-UHFFFAOYSA-N 459.930 3.777 0 40 JHAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2F)C1=O 13015115 OMLIRBFVXXRRQE-GOSISDBHSA-N 454.683 3.647 0 40 JHAB CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(CC)CC 13037873 CGGZQDWCMQMQCG-UHFFFAOYSA-N 460.600 3.753 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13063996 MPHPWJURFOCCKA-DEOSSOPVSA-N 460.582 3.665 0 40 JHAB O=C(CSc1nnc(NC2CCCCC2)s1)NCC(=O)Nc1ccc(F)c(F)c1F 13138249 ZUJSCVRYQXNZCA-UHFFFAOYSA-N 459.519 3.547 0 40 JHAB CCC[C@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501038 HODLYPQLNRARKE-JOCHJYFZSA-N 452.603 3.972 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cccc(OC)c1OC)N1CCN(c2ccccc2OC)CC1 13504197 WVQXNUHLQWNEJJ-QHCPKHFHSA-N 480.613 3.756 0 40 JHAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508665 AMGNMWARQCQDCL-XMMPIXPASA-N 477.590 3.647 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc(OC)c1O 13567411 CDXKOUAOOBLNTQ-AWEZNQCLSA-N 473.938 3.913 0 40 JHAB CCOc1ccc(Oc2ccc(N[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1 16046038 RXNCSIMSICLTRA-MRXNPFEDSA-N 455.536 3.964 0 40 JHAB COc1ccccc1NC(=O)Nc1nc(CC(=O)NCCc2ccc(OC)c(OC)c2)cs1 16047515 VDRDAAZCWPPJTM-UHFFFAOYSA-N 470.551 3.714 0 40 JHAB COc1cc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2N)cc(OC)c1OC 16756178 ZRTCRQACMWECOU-UHFFFAOYSA-N 465.535 3.569 0 40 JHAB CCNc1nc(NCC)n2c(=S)n(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nc2n1 16778209 YPXHBPPWYFHZSU-UHFFFAOYSA-N 474.900 3.830 0 40 JHAB COc1cc(CNC(=O)Cc2csc(N3CCCC3=O)n2)ccc1OCc1ccccc1 18161138 IWVBTIZMQNSELA-UHFFFAOYSA-N 451.548 3.716 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C 19234195 VABFUCMVMMNKJN-DEOSSOPVSA-N 471.609 3.798 0 40 JHAB CCN(CC(=O)N[C@H](C)c1ccc(SC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930404 DJARMFMVOAXCLK-CQSZACIVSA-N 457.017 3.959 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cccc(Br)c2)c(C)c1 20013152 XPJKCEODRNUIQS-INIZCTEOSA-N 453.402 3.872 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1Cl 20015807 MBGLQVWZSYLINV-HNNXBMFYSA-N 485.002 3.644 0 40 JHAB CCN(CC(=O)Nc1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1cc(F)ccc1OC 20016044 XQJAGMJJHDIZQL-UHFFFAOYSA-N 452.401 3.642 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1Cl 20016661 NNYNVFUMEJDEFS-UHFFFAOYSA-N 462.877 3.805 0 40 JHAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(C4CCCCC4)CC3)c12 20463248 KOEREEZJOBNEBN-UHFFFAOYSA-N 470.614 3.561 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F)C(=O)OC 20715172 HEHPGQKXRRVNBK-PUECVXPYSA-N 454.449 3.553 0 40 JHAB CCOc1cc(C(=O)OCC(=O)N[C@H](c2ccccc2)c2nccn2C)ccc1OCC(C)C 22201939 LCYKSYHSDKPQNW-XMMPIXPASA-N 465.550 3.916 0 40 JHAB CCOC(=O)[C@@H]1CCCN([C@@H](c2ccc(OCC)c(OC)c2)c2sc3nc(C)nn3c2O)C1 22626219 YEEAFOJBHJZCJG-APWZRJJASA-N 474.583 3.577 0 40 JHAB CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854730 FBDRPCQWTXOKMW-JOCHJYFZSA-N 463.607 3.975 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(Cc2cccs2)CC1 23936548 ZRFHPBCNUKMDSI-UHFFFAOYSA-N 483.659 3.646 0 40 JHAB CCOC(=O)c1sc(NC(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)c(C(=O)OCC)c1C 24682648 QLAAKGAXFVEYPM-UHFFFAOYSA-N 473.551 3.705 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nnc2-n2cccc2)c1 28534794 FPSPSAZNNRREPJ-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB O=C(NCC(=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1)c1ccco1 29808478 ARSZDJSMWINOLY-UHFFFAOYSA-N 488.407 3.845 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c(C)c1 32639975 YMGNFJFILLQULH-NHCUHLMSSA-N 457.621 3.634 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H](CN(C)C)c2ccccc2)cc1 32772447 DJVNRWQDUXJZQZ-JOCHJYFZSA-N 467.591 3.553 0 40 JHAB O=C(CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12)Nc1ccc2c(c1)OCO2 33284381 XXRQRGYIGRDAIH-UHFFFAOYSA-N 465.466 3.580 0 40 JHAB CCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c3cc(OC)ccc3n(C)c2c1=O 33287568 PBYNQWAVFDGDGY-UHFFFAOYSA-N 494.573 3.809 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 33937235 KCFRSTSTGQIPAY-ISKFKSNPSA-N 480.613 3.844 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 38757207 LEIUZDTUGHXOMT-KNQAVFIVSA-N 474.623 3.556 0 40 JHAB O=C(CN1CCC[C@H](c2cc3ccccc3[nH]2)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 40135392 NXRFDZUIUKDMID-FQEVSTJZSA-N 466.607 3.771 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 44846907 KLJMRCKJFAHHGD-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(NC(C)=O)cc3)c2)c2c(c1=O)CCCC2 46027856 WMVYYOABSZZBOE-UHFFFAOYSA-N 496.589 3.577 0 40 JHAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2N)cc1OC 49004410 WRHIZNIBMKLBIM-UHFFFAOYSA-N 492.536 3.929 0 40 JHAB COc1ccc(OC)c(-n2cc(C(=O)O)c3c2[C@@H](c2cccc(OC)c2OC)CC(=O)N3)c1 49543256 BHDMYAHWPBGBOG-OAHLLOKOSA-N 452.463 3.684 0 40 JHAB biogenic CCCCCCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952463 IUZLIJJIBPKXMY-UHFFFAOYSA-N 493.439 3.633 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59459683 YDHGKCDNCXBIQA-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nnc([C@@H]3CCCO3)s1)C(=O)OC2 62001403 GJNDCLPWYUNCOK-JCSUNJAGSA-N 473.551 3.990 0 40 JHAB biogenic Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3cccc(CN4C(=O)CNC4=O)c3)cc12 62564073 LMSPEWFWGWXJSI-UHFFFAOYSA-N 477.521 3.898 0 40 JHAB CCCCCn1c(CCC(=O)Nc2nc(C)c(SC)s2)nc2c1c(=O)[nH]c(=O)n2CCCC 62588268 NEOPXZLRECNFFF-UHFFFAOYSA-N 492.671 3.935 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205147 GBEGQPRZNNWVLO-XMMPIXPASA-N 499.011 3.732 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205207 MVMBPJGAKRMKRD-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB O=C(NCCS(=O)(=O)NCc1ccccc1)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 71927246 UAOOQHZHIKKCIK-UHFFFAOYSA-N 476.558 3.617 0 40 JHAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 85876641 GVXSREFKHRCEHX-XUZZJYLKSA-N 488.588 3.587 0 40 JHAB biogenic Cc1cc([C@@H](O)CCNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(C)o1 90613525 SEPNWKZGQABMTB-NRFANRHFSA-N 481.574 3.729 0 40 JHAB COc1ccc(C(=O)CCC(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1OC 96585730 LAPQQUIRQPGDAG-KGENOOAVSA-N 468.531 3.519 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 104839925 PUUVTTBZTROTSW-LFNVBFKESA-N 489.531 3.713 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 113945321 ZMCRMLPHMKIYKE-OAHLLOKOSA-N 459.370 3.991 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 216429677 FJCBCUADIZLZPC-UHFFFAOYSA-N 460.559 3.936 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223172063 VKKJXLRWANDSEW-NRFANRHFSA-N 494.057 3.683 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1 223178666 GDDAWYXTXMMXQQ-OAQYLSRUSA-N 458.580 3.520 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223238733 AZGYWEZXLPMWME-HSZRJFAPSA-N 487.666 3.792 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C(C)C 223317257 ZLSVPSSGYOJAQZ-ZWKOTPCHSA-N 490.622 3.930 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 223486306 DUVHLESRPRWSJJ-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB CCc1ccc(OCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 224371388 HEIKQGGZFLJXTJ-UHFFFAOYSA-N 454.523 3.759 0 40 JHAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225011772 MHYBYUCKSQFYBB-HXUWFJFHSA-N 466.003 3.668 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc3c(c1)sc(=O)n3C)CN2S(=O)(=O)c1ccccc1 225054517 YLRCIQSOILAUGJ-OAQYLSRUSA-N 495.582 3.503 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225157087 FCKVUAQETLFBKO-XMMPIXPASA-N 487.666 3.875 0 40 JHAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2c(F)cccc2F)C1)N1CCOCC1 257225134 FEZXQLWXGDRCTR-VWLOTQADSA-N 458.505 3.515 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260978392 NRTDVDLMTXKKAS-HXUWFJFHSA-N 487.666 3.655 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260995931 DHGTYVJAOBNPMO-PMACEKPBSA-N 491.629 3.541 0 40 JHAB Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 408546412 SGBREQRZLMLMCS-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)CC1 408546803 WDBYRLVQQZVGGR-UHFFFAOYSA-N 479.986 3.672 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCC2 408602006 BMWCLVPEYJMNKE-OAHLLOKOSA-N 464.609 3.824 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1Cl 408602012 BPLKGACGTSFAIE-UHFFFAOYSA-N 463.987 3.761 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 408605689 JWEVXUYAMUHVPT-JLHYYAGUSA-N 475.614 3.740 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)c(Cl)c1 408630427 UKKOYVXSOLFWLT-UHFFFAOYSA-N 493.910 3.613 0 40 JHAB 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(c2cccc(Cl)c2)C1 408642075 NQILBPJHXSLBFP-NXEUSJOTSA-N 476.916 3.610 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408647526 UJFQWMIGXFBRHT-QGZVFWFLSA-N 459.340 3.542 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1Cl 408668506 UZEQSIUPCWRKIE-RZTYQLBFSA-N 464.905 3.755 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2ccc(NC(C)=O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524730012 RBQRWXZUUVXEJE-IBGZPJMESA-N 496.516 3.799 0 40 JHAB biogenic Cc1cc(OC[C@@]2(O)CN(Cc3cccc(OCCn4ccnc4)c3)CC[C@@H]2O)cc(C)c1Cl 585280875 BAAWXILMIOEBQH-AHWVRZQESA-N 486.012 3.609 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(OC)cc(OC)c3)CCO2)C1=O 643557642 VGRORKZPYDOEQQ-NDEPHWFRSA-N 496.604 3.569 0 40 JHAB Cc1nc(CC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)cs1 643561325 FSOOWPGSBSYYLE-RUZDIDTESA-N 455.624 3.867 0 40 JHAB CC(C)N1CCN(C(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)CC1 643576158 XGKYBGSUANJIDR-UHFFFAOYSA-N 452.599 3.791 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 905982 RAHJPGIZAHNJMJ-XMMPIXPASA-N 461.522 3.836 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1)N1CCCCCC1 922985 ARFXANXJDKHAMF-UHFFFAOYSA-N 454.658 3.986 0 40 JHAB CC(C)N(C(=O)Cn1c2ccccc2n2c(SCC(=O)NC3CCCCC3)nnc12)C(C)C 1325407 RJDHAJKJMRYEMC-UHFFFAOYSA-N 470.643 3.870 0 40 JHAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 1373351 YQPNYOSWAAWGMB-HSZRJFAPSA-N 458.566 3.513 0 40 JHAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5ccccc5Cl)o4)sc3nc2=O)cc1 2253229 YMAYXYDAAVAGNC-BKUYFWCQSA-N 477.929 3.572 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1 2622507 CBNBOTLSOCJARL-UHFFFAOYSA-N 469.013 3.986 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1cccc2ccccc12 2652635 XGFONDJJBVZTBP-UHFFFAOYSA-N 464.499 3.707 0 40 JHAB CCN1CCN(c2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3cc4c(cc23)OCCO4)CC1 2713671 GPUUOBRKQQDMHW-UHFFFAOYSA-N 473.982 3.634 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3311506 GDJPUXQHQDRAHL-UHFFFAOYSA-N 488.949 3.623 0 40 JHAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(OC)c1 3522443 ODXCPFVJKZEGCV-MRXNPFEDSA-N 458.470 3.831 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(F)c1 4003370 DJEJXSARILLZNX-UHFFFAOYSA-N 472.586 3.894 0 40 JHAB CC(=O)Nc1ccc([S@](=NS(=O)(=O)c2ccc(C)cc2)c2ccc(NC(C)=O)cn2)cc1 5052898 ZKNKZIZHYNIMLR-WJOKGBTCSA-N 470.576 3.916 0 40 JHAB C[C@]12C(=O)N(c3ccccc3C(=O)NCc3cccnc3)C(=O)N1CCc1c2[nH]c2ccccc12 8918385 UNBJNAKLJZYKGJ-MHZLTWQESA-N 465.513 3.733 0 40 JHAB biogenic O=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1 8965508 LDWYNFJHGXFWFS-SFHVURJKSA-N 495.001 3.596 0 40 JHAB Cc1cccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nc3ccccc32)c1 9120685 GQAGVNMLIBFFCF-UHFFFAOYSA-N 463.563 3.712 0 40 JHAB O=C(CNCCO)N1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 9130470 ZFHATXWMVPANBJ-HSZRJFAPSA-N 471.586 3.860 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O 9168373 SYGNOQKMGPPBTG-AREMUKBSSA-N 457.486 3.531 0 40 JHAB O=C(NN1C(=S)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1ccc(F)cc1)c1ccccc1 9282111 BUNMZEUOIGCKNE-HXUWFJFHSA-N 462.506 3.502 0 40 JHAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n12 9339467 YZDKCIWCZAEFPU-UHFFFAOYSA-N 483.619 3.789 0 40 JHAB COc1ccccc1N1C(=S)N(Cc2ccc(Cl)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@H]21 9341565 MVLYJKXYXBENHW-DLBZAZTESA-N 457.404 3.775 0 40 JHAB O=C(Oc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9358292 KRJHEIXOLSINRX-YCAMKHIRSA-N 454.457 3.821 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(C)n1CCc1ccccc1 9442752 GLMKPXYOIZUSRK-DNOBIOAJSA-N 479.577 3.574 0 40 JHAB CCn1c(CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21 9467667 OSOSGBIZBQETBH-IBGZPJMESA-N 483.619 3.610 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1 9582948 RXYSSQKUVBJAME-UHFFFAOYSA-N 487.651 3.705 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)n1 9592989 MQCMBAUUXRQOCM-VWLOTQADSA-N 453.506 3.626 0 40 JHAB COC(=O)CNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 9633986 PJVNJYQIRFICIY-UHFFFAOYSA-N 467.389 3.594 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cc1 9669711 RGIDWBLSZYKZLI-UHFFFAOYSA-N 463.559 3.965 0 40 JHAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1O 9750963 HSAHNZOPOBHZHO-UHFFFAOYSA-N 470.503 3.615 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CC[C@H]2CCCC[C@@H]2C1 9753082 IXOQDBHQABSXFY-IEBWSBKVSA-N 456.564 3.911 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(C)c1C 9761760 OPFZRVUXIKWBQB-UHFFFAOYSA-N 455.898 3.697 0 40 JHAB COC(=O)c1sc(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)c(C(=O)OC)c1C 9884072 IYVVEQXANVWCFN-AWEZNQCLSA-N 472.548 3.735 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)CC1 10812251 OHAOFFNZCMRTJG-UHFFFAOYSA-N 480.634 3.892 0 40 JHAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1OC 11169497 ZYROPBYJUNXFPD-HNNXBMFYSA-N 454.523 3.823 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 11858163 LODQMHCKAXPTSI-UHFFFAOYSA-N 486.571 3.963 0 40 JHAB COc1ccccc1Nc1nc(N)nc(COC(=O)CCc2ncc(-c3ccc(F)cc3)o2)n1 11944158 XBUYPUAGNDMGNB-UHFFFAOYSA-N 464.457 3.676 0 40 JHAB CC[C@@H](C)N(C(=O)CSc1nc2ccccc2n1CCC(C)C)[C@H]1CCS(=O)(=O)C1 12520011 QXGRBOLWMFEHJQ-MSOLQXFVSA-N 451.658 3.989 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1=O 12749580 OFZBGOSHOXBETC-NVXWUHKLSA-N 463.456 3.592 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc(S(C)(=O)=O)c1 12768614 XXCGWLZJQQGBMO-UHFFFAOYSA-N 465.453 3.733 0 40 JHAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 12780121 TYOFNLAYCHNWGV-ZCUVORPTSA-N 486.056 3.982 0 40 JHAB Cn1c(SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)nnc1-c1ccc(C(C)(C)C)cc1 12788649 NVUMVGZQKNIJOA-QHCPKHFHSA-N 493.677 3.889 0 40 JHAB COc1cc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1OC(F)F 12803673 ODGLGGOCFOWPPF-UHFFFAOYSA-N 491.354 3.566 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)CC1=O 13068813 SBHICOONXDIQBP-NRFANRHFSA-N 460.530 3.941 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)C1 13145460 ZSKLSCHZLFRWDA-GASCZTMLSA-N 454.910 3.802 0 40 JHAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13150812 BYCLFDUZOORTEG-RUZDIDTESA-N 490.560 3.636 0 40 JHAB COc1ccc(C)cc1-n1nnnc1S[C@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O 13164303 NOHNBQVLINPOJI-IBGZPJMESA-N 471.970 3.946 0 40 JHAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 14115405 RDVPQMYHYZXGCG-IBGZPJMESA-N 455.605 3.801 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccccc2Br)c2ccco2)cc1 15781192 RUPKDVDAPZUXIQ-LJQANCHMSA-N 464.337 3.996 0 40 JHAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)C1=O 16694317 ZCJDFBOJYDUGHU-UHFFFAOYSA-N 459.616 3.835 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1Cl 20015256 BBOOYTLYPOQEIT-ZDUSSCGKSA-N 489.819 3.999 0 40 JHAB COc1ccc(CNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 20234354 AQGKKZLIXMKAEZ-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN([C@H](C)c2ccccc2)CC3)cc1 20467800 QOTWRXQGILNXSH-QGZVFWFLSA-N 492.601 3.797 0 40 JHAB COc1c2c(cc3c1[C@@H](c1nnnn1[C@@H](C)C14CC5CC(CC(C5)C1)C4)N(C)CC3)OCO2 20758530 JEPDGFUKFTVEOZ-DEWXGHQOSA-N 451.571 3.765 0 40 JHAB biogenic CCc1nn2c(C)c(C(=O)Nc3cc(OC)ccc3OC)nnc2c1-c1ccc(OC)c(OC)c1 20797632 QGHZMOAXELTVHV-UHFFFAOYSA-N 477.521 3.949 0 40 JHAB CCOc1c(Br)cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC 23736150 XCOJSDZKHNAMKE-UHFFFAOYSA-N 455.393 3.621 0 40 JHAB CCOC(=O)C1=C(COC(=O)[C@@H](C)Oc2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccccc1 23819845 QEGUTEUPDZWELZ-VLIAUNLRSA-N 458.898 3.522 0 40 JHAB COc1cc(Br)c(S(=O)(=O)NC2(c3noc(C)n3)CCCCCC2)cc1OC 24689307 JEESYCBZMRIJDC-UHFFFAOYSA-N 474.377 3.686 0 40 JHAB CCn1c(CCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 24777245 XHIFSVSZFSBWBL-UHFFFAOYSA-N 462.575 3.866 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCCCC1 26116164 KTLZNBJTROXEQP-UHFFFAOYSA-N 477.627 3.685 0 40 JHAB CCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OCC 26534123 KBMKJPMMFFPCKK-QJOMJCCJSA-N 477.586 3.617 0 40 JHAB CC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 30883415 QLYSCEBJWXFAIS-FUDKSRODSA-N 456.606 3.883 0 40 JHAB biogenic,in-vitro O=C(Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)c2c1)c1ccccc1 31819225 ROUDVPXWDIHMIE-AREMUKBSSA-N 483.572 3.801 0 40 JHAB COc1ccccc1N1C(SCc2ccc(Br)cc2F)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640894 CEDDNCMVIAXYJI-RDJZCZTQSA-N 485.400 3.872 0 40 JHAB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)N4CCN(c5ccccc5F)CC4)cn1c23 33089231 YTUFLSOEZUFQKK-AWEZNQCLSA-N 470.342 3.983 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287480 ALZREAQLTWNACT-UHFFFAOYSA-N 452.536 3.656 0 40 JHAB CC[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 36752409 IZEXWLTUHMZWTR-YFZSMNHSSA-N 464.603 3.571 0 40 JHAB CCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccc5ccccc5c4)ccc32)c1-c1ccccc1 40390788 WNTOYBSGNACKRB-UHFFFAOYSA-N 490.523 3.971 0 40 JHAB COc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccccc3)CC2)cc1 44974707 CYROXEWPDPBWJW-UHFFFAOYSA-N 493.541 3.738 0 40 JHAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCCc5ccccn5)C4)nc23)cc1 49421318 DZBCSVQJYJSBQY-IBGZPJMESA-N 473.602 3.930 0 40 JHAB COc1ccccc1N1CCN([C@@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccnc2)CC1 56896405 WULVEVKKERGQKU-VWLOTQADSA-N 494.661 3.857 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607095 CKENOGMXEUZJCK-FQEVSTJZSA-N 464.595 3.520 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 59475287 QLJOPEZDBGZJCT-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2)c1C(F)(F)F 62588295 PFEIZBNXRAFFPB-UHFFFAOYSA-N 475.423 3.769 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3F)Oc3ccccc32)cc1 64986308 KOYDNTGMQAHYIO-OAQYLSRUSA-N 460.458 3.568 0 40 JHAB Cc1cccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C(C)C)cc4)c(N)n3)CC2)c1C 67336136 FWMNZLLPRSYRAH-UHFFFAOYSA-N 465.623 3.958 0 40 JHAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccccn2)N2CCN(CCO)CC2)c1C 84718202 VKNHWITZIRFHJP-QHCPKHFHSA-N 450.608 3.712 0 40 JHAB COc1ccc(CN2CCC(NC(=O)c3cc4c(OC)ccc(OC)c4[nH]3)CC2)cc1OC 96117199 RNTSIFAIPAGTSW-UHFFFAOYSA-N 453.539 3.597 0 40 JHAB COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 101148335 MDFLMIAVBBVGBU-WXFUMESZSA-N 488.496 3.542 0 40 JHAB COc1ccc(-n2nc3c4cc(C(=O)NCc5cccc(OC)c5)ccc4[nH]cc-3c2=O)cc1 101281850 ZZGDBAVGUQBVDL-UHFFFAOYSA-N 454.486 3.766 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1C 109039047 GIONOBIKGHLEGK-CABCVRRESA-N 457.987 3.929 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222837699 SVGRWPCTHZQYDX-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 223328932 OGLQFCYKBKXIDY-AJSBUHFISA-N 462.575 3.810 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223541915 NZPAMWHEGLIPJC-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1C 223960961 HENDESKCWFAYIS-HXUWFJFHSA-N 465.015 3.694 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223979245 QFLRBNYXMMFHED-DEOSSOPVSA-N 493.604 3.795 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224385569 SFJGAAHRSRUIQK-JOCHJYFZSA-N 491.629 3.659 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3Cl)CC2)cc1 224634292 DGIUBLLSRQETEV-UHFFFAOYSA-N 469.028 3.658 0 40 JHAB C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 224643655 KCPXJXJWCMGUBZ-NSHDSACASA-N 454.936 3.791 0 40 JHAB O=C(Nc1ccc(I)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 250017087 YVWSIUQAHOWYIP-JTPOADGKSA-N 492.357 3.820 0 40 JHAB O=C(c1ccccc1Cn1cccn1)N1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1 257295951 RAPIFXFHLNDGGQ-DEOSSOPVSA-N 466.589 3.538 0 40 JHAB Cc1cccnc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257341609 ZLAWDHNQDBGBNX-UHFFFAOYSA-N 471.985 3.594 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260968319 MBQMIGHBVPEBMU-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CC(=O)N(C)c1ncc(-c2nc(C(=O)N3CCN(c4ccc(C)cc4)CC3)c3ccccn23)s1 306128791 HKOOLGPTBDMNNL-UHFFFAOYSA-N 474.590 3.711 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1 408644206 FIJYNOTYXMCTKQ-CYBMUJFWSA-N 495.757 3.954 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408659207 MHCYZAOUPGWMEI-QZTJIDSGSA-N 468.893 3.600 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1 408667239 PVYYCSPBPBNCKA-UHFFFAOYSA-N 476.913 3.816 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)s1 408685855 MBKJYWDJRCSXSH-UHFFFAOYSA-N 469.361 3.517 0 40 JHAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704811 TWHFUDUVFSSUOL-SFHVURJKSA-N 466.559 3.518 0 40 JHAB Cc1ccc(CN(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 408919734 BUDLUAUKEMQEQR-UHFFFAOYSA-N 491.657 3.839 0 40 JHAB COc1cccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 408927135 YHRFWZPNYSMNIH-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(Br)cc1 409143892 OGTRAQLUKJVIGD-GFCCVEGCSA-N 496.155 3.746 0 40 JHAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 409363206 VBDSGHCCVCVFMR-OVCLIPMQSA-N 450.394 3.704 0 40 JHAB O=C(Cc1ccc(F)cc1)NC[C@@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1 2056226329 PJGKXSSKAVPRST-IBGZPJMESA-N 454.571 3.955 0 40 JHAB COC(=O)c1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 931224 FQVDNSSXANYKHA-XMMPIXPASA-N 484.512 3.556 0 40 JHAB COc1cc(C(NC(=O)c2ccccc2F)NC(=O)c2ccccc2F)cc(OC)c1OC 1020350 UXPCLLRZXMTZJI-UHFFFAOYSA-N 456.445 3.849 0 40 JHAB CCC(C)(C)NC(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@H]3C)c3ccccc3n12 1325913 XPCHHXZPYDNQQW-CALCHBBNSA-N 470.643 3.870 0 40 JHAB Cc1cc(=O)n2c(C(=O)Nc3cccc(C(=O)O)c3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1791736 KNJYLFSBXZZPJZ-UHFFFAOYSA-N 476.514 3.884 0 40 JHAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCC[C@@H]3C)c2=O)cc1 2466832 ZVNLHZVVUVTWGT-HNNXBMFYSA-N 455.580 3.630 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1cc(F)ccc1F 3430900 FLZVLXKNRGGERJ-UHFFFAOYSA-N 486.924 3.978 0 40 JHAB COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCC3 6905232 QYDQOTVYUOUDCY-UHFFFAOYSA-N 455.605 3.665 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cn3)c2C)no1 8708805 PQRDKDREINLIOS-UHFFFAOYSA-N 460.581 3.545 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 8809422 XXZUQAHVZWAWDQ-DFOLOKEOSA-N 450.947 3.727 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)CC2=O)c1 9095593 BWZAYZFIJSHQSG-GOSISDBHSA-N 479.558 3.796 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n1C 9120639 CSYUCEPEUDMUHH-UHFFFAOYSA-N 497.602 3.939 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)CSc2ccccc2)CC1 9127193 MATHOYKZCUONKO-UHFFFAOYSA-N 490.695 3.590 0 40 JHAB COc1cc(/C=C/C(=O)OCc2c(C)noc2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 9128380 NJEANVVMCBWLLF-MDZDMXLPSA-N 498.557 3.817 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(C)c3)CC2=O)cc1 9234684 LEVUIYFZNMKHFV-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(NC(=O)NC3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C 9282899 JMOMYZJWNJHMBR-UHFFFAOYSA-N 483.594 3.739 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCCN12 9331356 LFDIDPHFTVIRKW-AGFSROSKSA-N 470.356 3.839 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)C1=O 9449685 HAEVPIWUVYLLLR-DFBJGRDBSA-N 462.575 3.903 0 40 JHAB O=C(CSc1ncnc2sccc12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9461489 BSZHSAJMVLJODI-UHFFFAOYSA-N 462.622 3.987 0 40 JHAB CCCCn1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21 9579860 UWFGJGVAGFWPSV-ZOBUZTSGSA-N 452.646 3.517 0 40 JHAB COc1ccc(NC(=O)CN(C)[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 9593763 KQZKVJSWZONYFR-JOCHJYFZSA-N 471.623 3.818 0 40 JHAB CCS(=O)(=O)c1cccc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)c1 9707972 UOPLRDKNKAZRSO-UHFFFAOYSA-N 467.563 3.967 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(C3CC3)n2Cc2ccccc2)c1)N1CCOCC1 9791449 XHKJQMVNHIRYHQ-UHFFFAOYSA-N 470.620 3.517 0 40 JHAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9885607 NNSJQOXCIJNIIG-UHFFFAOYSA-N 480.590 3.684 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F 9913288 SNTSAZDEHVGMFT-UHFFFAOYSA-N 469.467 3.946 0 40 JHAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 9952974 YFOINSYMMFGTRW-YWZLYKJASA-N 468.535 3.538 0 40 JHAB O=C(CNC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1Br 10024131 RXTUVZWWHPBCRY-UHFFFAOYSA-N 476.396 3.532 0 40 JHAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)CC1 10112590 AULKFZKNZKQOGM-UHFFFAOYSA-N 464.971 3.783 0 40 JHAB NC(=O)Cn1c(CSc2nc(C3CCCCC3)n(-c3ccccc3)n2)nc2ccccc2c1=O 10216989 BLLLZQDMQPGDRA-UHFFFAOYSA-N 474.590 3.803 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(F)c3)[nH]c2=O)cc1 10272558 FMTCWNLRBOKJPQ-UHFFFAOYSA-N 475.567 3.770 0 40 JHAB CCCCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 10335499 LPGGDHSVXBNEBL-RUZDIDTESA-N 480.590 3.876 0 40 JHAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O 10421345 KQTNEJRRIWHYDP-IBGZPJMESA-N 459.550 3.980 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1 10445362 LNRQDODNDCNCNK-UHFFFAOYSA-N 475.998 3.615 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 10899821 BSZWBLNKBVKYHF-NRFANRHFSA-N 473.614 3.875 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCOc3ccccc3)cc2)cc1 11089788 BPMAUWLFWKCVOK-UHFFFAOYSA-N 452.532 3.889 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)C3CCN(C(=O)c4cccs4)CC3)CC2)c(OC)c1 11918759 VDDHAHIDBRSEPT-UHFFFAOYSA-N 470.591 3.942 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 12497676 AMUNUHTVZGNSHN-MSZDEVHKSA-N 468.525 3.777 0 40 JHAB CC(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)Nc1ccccc1 12555840 YBHRRECJWZGVAZ-HSZRJFAPSA-N 495.601 3.760 0 40 JHAB Cc1ccc(N(Cc2ccco2)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12812859 GDHBVEUKKIHSQZ-UHFFFAOYSA-N 496.585 3.993 0 40 JHAB CC(C)(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCCCC1 12985022 ASCXPXJQCXIDFD-UHFFFAOYSA-N 456.052 3.899 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2c(C)nsc2N)cc1 13015543 MGHMNSOYLIWBKX-IBGZPJMESA-N 450.520 3.577 0 40 JHAB CCOC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@@H]1NC(=O)c1ccccc1 13401995 HFZSWRHQZIOJPL-FUDKSRODSA-N 454.592 3.823 0 40 JHAB CC[C@@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccccc1)S(C)(=O)=O 13711495 UCNXQBXJVNWUBV-INIZCTEOSA-N 450.582 3.597 0 40 JHAB O=C1C[C@@H](N(O)[C@@H]2CC(=O)N(c3ccc4ccccc4c3)C2=O)C(=O)N1c1ccc2ccccc2c1 13750217 OUEHVEILORWZSK-DNQXCXABSA-N 479.492 3.648 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)cc2)C1 14358269 GEBJXQVMMVFUDR-UFYCRDLUSA-N 484.618 3.878 0 40 JHAB COc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)cc1NS(=O)(=O)c1ccc(F)cc1 14367884 IRTUIMQFJCOLES-RCDICMHDSA-N 472.494 3.802 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC(C2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)CC1 15080635 DVRLVTXEMDDFBI-XMMPIXPASA-N 481.543 3.861 0 40 JHAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 15229293 DLQSIFUJIGGGLC-FKBYEOEOSA-N 496.897 3.812 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN(C)Cc1ccc2c(c1)OCO2 15521216 OHGAQMYMKXYVDL-UHFFFAOYSA-N 477.517 3.755 0 40 JHAB CC(C)c1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1 15690302 GCEADQHVQGQULE-UHFFFAOYSA-N 453.402 3.600 0 40 JHAB COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)NC2CCCCC2)cc(OC)c1OC 16032814 UCELZEBVLHNMIP-OLLUBJOZSA-N 460.615 3.829 0 40 JHAB biogenic Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(I)cn1 16283108 RKHVFVDJJIZAEG-UHFFFAOYSA-N 461.712 3.540 0 40 JHAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)[C@@H](C)N4C(=O)c5ccccc5C4=O)n3)cc21 19820306 FDUDJEMXLAEUBS-CQSZACIVSA-N 490.541 3.569 0 40 JHAB COc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(c5ccccc5OC)CC4)nc3C2)c(OC)c1 20101884 PUUNAOAPHLJQBW-SFHVURJKSA-N 474.561 3.742 0 40 JHAB COc1cccc2sc(NC(=O)CCCCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12 22024804 FMNROIACKUVMQB-UHFFFAOYSA-N 491.591 3.554 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1 22694737 SHLDTDKYUBCFQG-NRFANRHFSA-N 499.637 3.624 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N(C)C)cc1 22759660 JZDDTZRMDBVAMT-OAQYLSRUSA-N 457.621 3.996 0 40 JHAB COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)c1 22851469 WDFKKHNNOXFTJQ-XMMPIXPASA-N 477.536 3.856 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 22939640 GIDWSULGPCBKLO-MUUNZHRXSA-N 454.574 3.818 0 40 JHAB CSc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 23418886 OAIITDSAADBSJV-SECBINFHSA-N 460.861 3.779 0 40 JHAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1OC 23500965 VFLYLWYFELGSFR-CRAIPNDOSA-N 474.579 3.798 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O 23935608 AMRHSEPVOMRJOK-MHZLTWQESA-N 490.991 3.605 0 40 JHAB COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C 24193055 RVMNGTUGXVSKEA-KRWDZBQOSA-N 484.555 3.878 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 24968566 ZOWZRXUQIAEYBX-UHFFFAOYSA-N 484.662 3.820 0 40 JHAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc(I)cc2)CC1 24991950 RGMIOWVFSSLPPS-SFHVURJKSA-N 498.748 3.617 0 40 JHAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25060246 OFHWRMURKGPITN-CQSZACIVSA-N 460.365 3.631 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OCC 31289229 NZBZOUJULMLLDP-ICSRJNTNSA-N 460.596 3.762 0 40 JHAB CC12CN(C(=O)c3c[nH]c4ccccc34)CC(C)(CN(C(=O)c3c[nH]c4ccccc34)C1)C2=O 32124381 BJKZXCQGNPWPJP-UHFFFAOYSA-N 454.530 3.843 0 40 JHAB biogenic CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc(Br)c1OCC(N)=O 32752064 HTCCMWUWROKDKC-OVCLIPMQSA-N 458.312 3.566 0 40 JHAB CN(C)C(=O)[C@H]1CN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)c2ccccc2O1 32882019 CSCDLVCKLFXGGQ-HSZRJFAPSA-N 462.525 3.776 0 40 JHAB CC1CCN([C@@H](CNC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c2cccs2)CC1 32889556 DEBFOLQXMIPQQA-QFIPXVFZSA-N 490.695 3.674 0 40 JHAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C 32910981 QQWTWJVYWGGZQE-FSJBWODESA-N 474.513 3.785 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 33381773 ZRBZTYMUBOGMOR-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 33677409 KLCZHYQSLQGYPO-GFCCVEGCSA-N 477.949 3.838 0 40 JHAB COc1cc(CN(C)C(=O)CN2CCN(C(=O)c3ccccc3)CC2)ccc1OCc1ccccc1 35362692 PVAVVOHWDXQXGM-UHFFFAOYSA-N 487.600 3.691 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCCC3)C[C@H]2C(C)C)cc1 35442609 QAIYEVAVBCFCLR-HFMPRLQTSA-N 475.655 3.790 0 40 JHAB biogenic,in-vitro COc1ccccc1OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1[C@@H]1CCS(=O)(=O)C1 41024840 YBILFOJDNRLISF-QGZVFWFLSA-N 475.954 3.589 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ccc(F)cc2)CC1 45287311 QAOQEFKUXUQJNP-UHFFFAOYSA-N 481.593 3.728 0 40 JHAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(F)cc4)c(=O)c4sccc43)n2)cc1OC 48986519 FOJKYFCDJVNHJK-UHFFFAOYSA-N 494.504 3.859 0 40 JHAB CCS(=O)(=O)c1ccccc1C(=O)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 59919011 HYALIRHPSZPKHX-UHFFFAOYSA-N 454.514 3.893 0 40 JHAB CC(C)c1sc(Br)nc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 95479242 JAJTZDTUJBZMRY-UHFFFAOYSA-N 452.374 3.716 0 40 JHAB CCOC(=O)c1c(OC(C)=O)c(Cc2ccccc2)/c(=N/C(C)=O)n(Cc2ccccc2)c1C 103241050 HFGWPAXHLNQLHC-SGEDCAFJSA-N 460.530 3.985 0 40 JHAB COc1cccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4cc(C)ccc4N32)c1 103460058 JWFDDJDRUOIUDR-AZXQFHINSA-N 486.568 3.641 0 40 JHAB CCCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 113933145 SHYWMVFOHLLKJF-UHFFFAOYSA-N 469.401 3.878 0 40 JHAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 216343097 RJAVCDVEFRNCAA-UHFFFAOYSA-N 462.877 3.773 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223086606 BUPIJUOQRSRWJB-QFIPXVFZSA-N 487.666 3.729 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)s1 223893401 RDHCBISCFFCXTJ-UHFFFAOYSA-N 466.585 3.932 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 224090428 KWMZJFFWMPHRPM-QFIPXVFZSA-N 499.677 3.588 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224166434 NQWZOEBATFLZRD-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224242451 WHGWSEOGLKODMV-NRFANRHFSA-N 494.057 3.666 0 40 JHAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)c1 224520343 QLGOYRAQAFHRSS-DEOSSOPVSA-N 482.558 3.745 0 40 JHAB COc1ccc2c(c1)CCC[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224824515 LPYXQGRXOQALMX-QGZVFWFLSA-N 478.983 3.808 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225098092 LUVOPZMZDHIUGC-VWLOTQADSA-N 495.645 3.794 0 40 JHAB CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccc(C)cc4OC(C)(C)[C@H]3C[C@@H]2C1 257217899 DBBBQYQGBRAIII-DLBXBJKMSA-N 492.616 3.914 0 40 JHAB CN(c1ccccc1)c1ccc(C[C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)nn1 257225850 FIDOTLDODVVCNO-FQEVSTJZSA-N 453.550 3.920 0 40 JHAB COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408597812 YLLMIDCPWRQNFD-UHFFFAOYSA-N 499.029 3.792 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 408646987 RSWRUGFTFAIXQW-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 408670938 XSWKVEWSNQJQQP-LJQANCHMSA-N 482.533 3.577 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 408674722 BPQUQEXPPLOZTG-UHFFFAOYSA-N 458.511 3.639 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1OC 409183952 GTHJAFADVPKYRZ-UHFFFAOYSA-N 473.617 3.994 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)c1 585274894 QYNHTSBQPWGOOH-HHHXNRCGSA-N 483.584 3.696 0 40 JHAB Cc1nn(C)cc1CCC(=O)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1 643581942 IERYCAAYZZBNCF-UHFFFAOYSA-N 451.542 3.829 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cn(C)nc3C)n2)cc1OC 646536 ILQYQDPPKAJAIK-UHFFFAOYSA-N 481.500 3.630 0 40 JHAB COc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 891271 DLTHQQQGQLVJLY-SFHVURJKSA-N 481.574 3.686 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 918680 YXVNMICTYVQOPJ-UHFFFAOYSA-N 494.569 3.945 0 40 JHAB O=C(Cn1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1)NCc1ccc(F)cc1 1357971 CNHSDBUHJNYFPZ-UHFFFAOYSA-N 464.888 3.701 0 40 JHAB Cc1nc(N2CCN(C(=O)c3cnccn3)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 1372051 DRVLLSDALMRNTM-MRXNPFEDSA-N 450.612 3.903 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(N)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 2663221 JNBUUAGCEJIYPH-UHFFFAOYSA-N 458.518 3.514 0 40 JHAB COc1ccc(Cl)cc1C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2 3009007 TZCZTUZDRBYODT-UHFFFAOYSA-N 452.319 3.868 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 3117440 JCBQRUXXEGPPRM-UHFFFAOYSA-N 470.454 3.697 0 40 JHAB CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(N)=O)cc1 3278614 UVXJYDVLGORDTR-UHFFFAOYSA-N 463.357 3.585 0 40 JHAB COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 3349482 QNGSHDBQBOTKLU-RMKNXTFCSA-N 499.814 3.657 0 40 JHAB Cc1ccc(C(=O)N/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 4012861 AZKDYKXEDCLKDE-YALBQKEFSA-N 490.581 3.862 0 40 JHAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6301426 IXWUGUPBECARFN-UHFFFAOYSA-N 466.651 3.982 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1 6501118 FYKQGCJHQNHSHV-FQEVSTJZSA-N 450.543 3.502 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 8666578 RZXFEJQTFGXPQQ-KEZOAJOQSA-N 484.533 3.871 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(CC(F)(F)F)[C@@H](C)C3CC3)nnc2N2CCOCC2)cc1 8728114 VPNMCTIRQIQSOR-INIZCTEOSA-N 483.560 3.694 0 40 JHAB CCCCCCOC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 8871030 IDAMYUVIIAEAQX-UHFFFAOYSA-N 495.605 3.794 0 40 JHAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 8897757 GOUGUTOSZLGSQA-UHFFFAOYSA-N 480.615 3.846 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N[C@H]3CCCc4ccccc43)C2=O)cc1 8965570 GEMUVLZCDWXFAX-VWLOTQADSA-N 499.567 3.693 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(SCC(=O)N4CCN(c5ccccc5)CC4)nc32)c1C 9018895 XEVXQKOUASFQCR-UHFFFAOYSA-N 474.590 3.579 0 40 JHAB Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccc(C)c4)nn23)cc1 9116728 IQCHJPMFJOSCRZ-UHFFFAOYSA-N 453.593 3.554 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)cc1OC 9120496 HSIDOSFSONBACQ-UHFFFAOYSA-N 491.569 3.820 0 40 JHAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9199049 JTBSZENEWLRWRZ-UHFFFAOYSA-N 487.006 3.887 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1 9369178 KURGKYKEOBQEPC-UHFFFAOYSA-N 485.562 3.927 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 9446141 UQYIOZHOUOLSCX-RBUKOAKNSA-N 485.631 3.773 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)c(=O)c12 9448647 CCUNZDQENWABRC-UHFFFAOYSA-N 464.572 3.721 0 40 JHAB CC[C@@H](C)NC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(OC)cc1 9469212 WTQJCPNIWCVTBI-SJORKVTESA-N 474.631 3.539 0 40 JHAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9512781 GBXSWLZBUYFRTB-GFCCVEGCSA-N 475.496 3.798 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c1 9585565 VRJCHBWEIKSSOO-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB Cc1cccn2c(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)nc12 9596048 QDVYEYVGPXEVHZ-LJQANCHMSA-N 451.527 3.872 0 40 JHAB CS(=O)(=O)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 9602730 MOEPTRKTVBVEAX-QHCPKHFHSA-N 479.533 3.690 0 40 JHAB Cc1nn(CC(=O)N(C)Cc2ccc(Cl)s2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9690172 BRFSYPOQJJRPDH-UHFFFAOYSA-N 479.027 3.625 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1 9748898 YVWYXYFFUAXBSM-DEOSSOPVSA-N 468.557 3.534 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)c1 9749398 HZFXKRCYZXLTSS-NRFANRHFSA-N 471.623 3.608 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 9812131 UTCGMNOTRRNGON-UHFFFAOYSA-N 488.947 3.925 0 40 JHAB COc1ccc(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3cc(F)ccc3C)c2)c(OC)c1 9981270 LKKYQLILAFZTTK-UHFFFAOYSA-N 487.505 3.992 0 40 JHAB CCN(CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCCO3 10066959 YBYRPYJBHWKJEC-OAQYLSRUSA-N 469.563 3.582 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1 12140726 VABNFMSOUHNLBN-UHFFFAOYSA-N 483.480 3.714 0 40 JHAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 12140986 WXQYMDIRRXKNAL-UHFFFAOYSA-N 475.636 3.844 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCC1 12557014 HAPKYPWDBWYNNP-UHFFFAOYSA-N 478.514 3.689 0 40 JHAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 12696442 RWLWNDHVXKTCGV-UHFFFAOYSA-N 479.389 3.634 0 40 JHAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 12700580 XCTUOIPZWASFIP-AEFFLSMTSA-N 480.656 3.950 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(CS(N)(=O)=O)cc2)cc1OC 12782820 SWCRHKUXYOQLIL-UHFFFAOYSA-N 492.557 3.597 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(C)cc(C)cc3s2)CC1 12786867 UQLVURFSLHESRI-UHFFFAOYSA-N 487.603 3.739 0 40 JHAB COc1ccc(N(CCC(=O)N2C[C@H](C)O[C@H](C)C2)S(=O)(=O)c2cccc(Cl)c2)cc1 12811832 AEGLTJOZLHIPPK-CALCHBBNSA-N 466.987 3.570 0 40 JHAB COc1cc(C(=O)N[C@@H](C(=O)Nc2nc3c(s2)CCCCC3)C(C)C)cc(OC)c1OC 12827730 DOJYFSAEONUKHK-LJQANCHMSA-N 461.584 3.831 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 12905751 GPNKNYIHJINUSV-QFIPXVFZSA-N 494.560 3.746 0 40 JHAB COc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 12983763 LKMFYTDCADLIKD-UHFFFAOYSA-N 456.486 3.922 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13030988 MVWQVKXUMZZHJG-RUZDIDTESA-N 456.550 3.763 0 40 JHAB CCc1ccc([C@H](C(=O)NC(C)(C)CC)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13032400 XJQBJBBBTPSHQH-XMMPIXPASA-N 465.598 3.515 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)Nc1cc(Cl)ccc1Cl 13041110 JAUBNUHOXWSBGP-UHFFFAOYSA-N 496.338 3.957 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1C 13096448 QOFYTFXZRIWTRS-UHFFFAOYSA-N 459.575 3.820 0 40 JHAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(CC(=O)N(C)C)CC3)c2c1C 13127912 DBMOGSFVIIITET-UHFFFAOYSA-N 455.653 3.811 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1=O 14250660 DHCPAGLQXBFTFQ-VWLOTQADSA-N 478.455 3.623 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(CCc2ccc(O)cc2)CC1 14255196 NWVRYYGBHFGNHC-HXUWFJFHSA-N 485.650 3.849 0 40 JHAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(C)=O)CC1 14276863 HWOIUASGWYTIPT-UHFFFAOYSA-N 481.405 3.797 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3OC(F)(F)F)cc2)C[C@@H](C)O1 16724520 RBGYPBXGYXCKTG-OKILXGFUSA-N 458.458 3.635 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)COc4ccccc4F)ccc32)cc1 16954426 XMRUOQUOPAXNLR-UHFFFAOYSA-N 470.522 3.993 0 40 JHAB CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CC[C@H](Cc4ccccc4)C[C@@H]32)C1=O 16957457 MLQLXPNFKVMASV-DYESRHJHSA-N 451.954 3.761 0 40 JHAB O=C(COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc2nsnc12 19078388 YCMQOAYFZVQUOO-HXUWFJFHSA-N 460.515 3.734 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCc2ccccc2C1)OCO3 19375347 IRVSRUCJTWOALJ-RUZDIDTESA-N 484.560 3.896 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416487 HLCWWKZZDKGDSU-UHFFFAOYSA-N 487.582 3.685 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1C 22268191 MBHRGLDUGNUTKQ-RUZDIDTESA-N 496.629 3.651 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 22428668 COUZNVMQWPVOFQ-GOSISDBHSA-N 454.548 3.777 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431091 IVVPXEMOXXVHOI-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB O=C1N[C@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22782993 BFUMHFNBADDKPO-PMERELPUSA-N 480.612 3.831 0 40 JHAB Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)N4CCN(c5ccccn5)CC4)sc32)cc1 23020987 LVMUJPCQAFXCIL-UHFFFAOYSA-N 489.601 3.664 0 40 JHAB Cc1cc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCOCC2)c2ccccc2n1 23107697 SUJJGUPOKFYOLS-AREMUKBSSA-N 468.557 3.825 0 40 JHAB O[C@H](COC[C@H]1COc2ccccc2O1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 23473279 KJMNBTFDTVAIRH-UIOOFZCWSA-N 474.601 3.611 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)c4ccc(-n5cnc6ccccc65)cc4)CC3)[nH]c(=O)c2c1C 23983730 UBNZLPBDVIQLCD-UHFFFAOYSA-N 498.612 3.898 0 40 JHAB Cc1csc(SCc2ccccc2C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)n1 24760422 TXGVRVQDJGHQPQ-UHFFFAOYSA-N 494.708 3.622 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4cccc(C)c4C)C3)n2)o1 24786344 DSIFWMRJNMEFOG-INIZCTEOSA-N 452.536 3.648 0 40 JHAB Cc1nc(COc2ccc(C(=O)N3CCN([C@@H](C)c4nc(-c5ccccc5)no4)CC3)cc2)no1 31406225 IASUNSRPEAOBGH-KRWDZBQOSA-N 474.521 3.526 0 40 JHAB CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772208 WZSATTMCUDKXNP-OTNCWRBYSA-N 455.507 3.645 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2cccnc2Sc2ccc(Br)cc2)CC1 32999911 CAQDNIPEHXEWCS-UHFFFAOYSA-N 450.358 3.910 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 36442648 AUXWYDPAEXZBAW-UHFFFAOYSA-N 459.594 3.513 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2 40400098 PKKIEKOYUOMWLK-CYBMUJFWSA-N 474.304 3.893 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 44857241 HOIVHVVLWQJUAZ-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1cccc(Br)c1 44873756 IIPMOFHWGAZHJM-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 57641247 DRLMYAJNPULDOL-UNMCSNQZSA-N 494.596 3.533 0 40 JHAB O=S(=O)(c1ccc(OCCN(C2CC2)[C@@H]2CCCc3ccccc32)cc1)N1CCOCC1 57992445 XAFJUNARZBJGPD-RUZDIDTESA-N 456.608 3.628 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)cc1 67219377 FBSYIDYIRPGSDJ-UHFFFAOYSA-N 476.880 3.514 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1OC 67689464 MKKIQACYXZOSHM-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)sc1C 71850883 YHFBFQXOWQANAE-FQEVSTJZSA-N 469.607 3.853 0 40 JHAB CC(=O)c1ccc(N2CCN(Cc3nc4scc(-c5ccco5)c4c(=O)[nH]3)CC2)c(F)c1 95961255 OBVZYPYOUMYVBK-UHFFFAOYSA-N 452.511 3.909 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1Cl 101165864 JUKALPLQGZRLPF-JKSUJKDBSA-N 452.685 3.579 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3)Oc3ccccc32)cc1 223997561 KKHNXMWHMNWDIR-QHCPKHFHSA-N 470.978 3.964 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224387973 QUXHPBFPZZPISJ-DEOSSOPVSA-N 499.608 3.543 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccccc1 224573906 ZWWQORDOXNQWQY-FDDCHVKYSA-N 465.575 3.749 0 40 JHAB CCc1cccc(CC)c1N(CCCC(=O)NCCOc1ccccc1OC)S(C)(=O)=O 224827661 NIFUXQZTCYSWMC-UHFFFAOYSA-N 462.612 3.561 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225010486 CNUIBACVTKWKHQ-CQSZACIVSA-N 472.394 3.623 0 40 JHAB CCOc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 225208662 UDWGKBMTVSYSRF-UHFFFAOYSA-N 490.607 3.797 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225221997 SSSUEVSNHBOFMU-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Br)cc3F)s2)c1 225393074 OWXOORVPXAWUAB-UHFFFAOYSA-N 471.333 3.801 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 225481695 WLQSEJZWFFONBJ-JOCHJYFZSA-N 472.607 3.823 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)no1 226082481 SEUWXEMZFQZMMY-GOSISDBHSA-N 486.569 3.962 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1 257216030 CSUQDNMHIDAJPH-NRFANRHFSA-N 462.546 3.765 0 40 JHAB COc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccc(-n4cccn4)nc3)CC2)cc1 257244341 IKWKNCADHUDXJW-UHFFFAOYSA-N 456.506 3.878 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C 260801974 QVLBKGDKWYRYBP-OAQYLSRUSA-N 485.650 3.546 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1Cl 408618983 HINBMRDIGRKZBO-MRXNPFEDSA-N 479.986 3.737 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408648147 JQZKKRSFRGIGIS-KLDKWKSESA-N 466.921 3.620 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408672473 ZHSUGONLBXVQOT-GPBHXFDCSA-N 467.349 3.531 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(I)c1OCC(=O)O 409014849 LJSTVQKTPALERB-NTUHNPAUSA-N 491.303 3.598 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1)c1ccccc1 409145997 PKFGNOAAWCHBES-FQEVSTJZSA-N 497.592 3.593 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2N)cc1 409194480 MDUNEOXGMAVICO-UHFFFAOYSA-N 463.563 3.846 0 40 JHAB Cc1ccc2nc(COc3ccccc3C(=O)N=c3cc(C)n4[nH]c(C(F)(F)F)nc4n3)cn2c1 517518422 CGDNVTSPYIBKDC-UHFFFAOYSA-N 481.438 3.661 0 40 JHAB CN1CCN(c2ccc(CNC(=O)Nc3ccc(OCc4ccccn4)c(Cl)c3)cn2)CC1 521677384 CIGIDCGATNOKRR-UHFFFAOYSA-N 466.973 3.783 0 40 JHAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)CCc2nnc(C(C)C)o2)Cc2ccccc21 643554092 AKZZPZFNSRIANH-UHFFFAOYSA-N 469.630 3.869 0 40 JHAB CC(C)Cc1ccc([C@@H](C)C(=O)NCc2cn(C[C@H]3CC(=O)N(Cc4ccccc4)C3)nn2)cc1 1889299852 ZHUWONGFKXUNEX-QPPBQGQZSA-N 473.621 3.945 0 40 JHAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Cl)C1)N1CCOCC1 2037905476 NMHIJCNVSGHYIT-VWLOTQADSA-N 456.970 3.890 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(C)c1 941695 UUYAEFVTRSCLQQ-HSZRJFAPSA-N 456.498 3.693 0 40 JHAB CCOC(=O)c1nc(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccccc2n1 956536 MYZFSIPEQVHTNU-UHFFFAOYSA-N 478.534 3.758 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1376299 QEBUEYOQSXXJOD-SANMLTNESA-N 498.518 3.645 0 40 JHAB COc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1OC 2392010 NGTNFAUKWFBYJZ-UCQKPKSFSA-N 471.538 3.962 0 40 JHAB Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)no1 2459571 NZDJSFSNJRIVFU-UHFFFAOYSA-N 479.381 3.670 0 40 JHAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 2635934 VPYZHNTWYIPWQV-MRXNPFEDSA-N 456.520 3.505 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](Sc2n[nH]c(N)n2)c2ccccc2)sc2c1CCCC2 3316539 AZDOYJBDGXMYGW-MRXNPFEDSA-N 457.581 3.976 0 40 JHAB CCOC(=O)Nc1ccc2c(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1 3333234 VQVRYFFRYXLRCS-IBGZPJMESA-N 468.487 3.908 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c1 3348615 GJZVGNYFBIZZQK-UHFFFAOYSA-N 477.341 3.959 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)c1 6600681 YWVVYCLGMSJHGD-UHFFFAOYSA-N 457.552 3.571 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCC2)cc1 8582604 CLESYUIRTDJQBD-UHFFFAOYSA-N 458.566 3.825 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCc1ccccc1 8595277 QLIULDQFCJBSBF-VWLOTQADSA-N 477.973 3.936 0 40 JHAB COc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 8607223 QOBVZJYETNPJRU-UHFFFAOYSA-N 476.514 3.646 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 8667403 HRQZCOSYFORIKD-UHFFFAOYSA-N 452.532 3.596 0 40 JHAB COc1cccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@H]2CCS(=O)(=O)C2)c1 8868480 DUKNGJNQMRXECV-HNNXBMFYSA-N 458.363 3.840 0 40 JHAB O=C(COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)OCCO2 8892932 ILRHQSXFBMHFEZ-UHFFFAOYSA-N 455.470 3.892 0 40 JHAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)cc2)cc1 8923264 LUNDKXYXXVODGA-OAQYLSRUSA-N 457.482 3.993 0 40 JHAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 9217695 URHMPJGJHFUQTP-QMHKHESXSA-N 480.615 3.990 0 40 JHAB COc1cccc2cc(-c3nnc(SCC(=O)N4CCN(c5ccccc5F)CC4)n3C)oc12 9264469 XXFKMJBJJJKTMX-UHFFFAOYSA-N 481.553 3.817 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O 9323274 DYCSVDZHEZKVFV-CXUHLZMHSA-N 495.294 3.991 0 40 JHAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9378517 FLLWGEXMOZWYJY-UHFFFAOYSA-N 476.558 3.608 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1=O 9426538 VAJPQXRGZMHCQA-OAQYLSRUSA-N 477.586 3.807 0 40 JHAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)OCO2 9452877 CKNXLVVCZSNLDC-SFTDATJTSA-N 493.560 3.707 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)cc2N1 9469123 WWBUSOMUXFERRO-UHFFFAOYSA-N 486.509 3.969 0 40 JHAB COc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1S(=O)(=O)N1CCCc2ccccc21 9508293 AUASPVMKZTYEAD-UHFFFAOYSA-N 480.502 3.732 0 40 JHAB COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4cc(Cl)ccc4OC)CC3)o2)cc1 9640042 XBKAPNPTKBUIAG-UHFFFAOYSA-N 463.943 3.976 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 9663837 CTONIXQXYQTBJE-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1 9683282 BMDLNGATMRJOML-WFASDCNBSA-N 467.956 3.909 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 9740959 OTNNAHTYAQJNBG-FQEVSTJZSA-N 451.541 3.837 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9836442 CRRZXZBGANCKHM-UHFFFAOYSA-N 455.536 3.907 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(OC)ccc32)cc1 9856991 HEAGTAQDDZIONS-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCc1ccccc1 10110267 GBYHEBBWTPELNW-UHFFFAOYSA-N 484.549 3.541 0 40 JHAB COc1ccc(OC)c2sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12 10187237 XBWULXUCBFSPDA-SNVBAGLBSA-N 488.012 3.820 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCC[C@H](C(F)(F)F)C3)cc2)cc1 10287299 BLJDZIITPSFKEK-KRWDZBQOSA-N 470.513 4.000 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N[C@@H](C)c3ccccc3OC)nc2c1 10437998 QRLRZXKPKWLXQB-INIZCTEOSA-N 483.590 3.817 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)c1ccc(F)cc1 11292078 AHXLEKCYIHJNJE-MRXNPFEDSA-N 463.527 3.827 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3nc4c(s3)CCCC4)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996944 FPJSFBBELVLIOY-OAHLLOKOSA-N 472.592 3.506 0 40 JHAB Cc1cccc(C)c1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12486001 VXLKKXDTYPNDPY-BKMJKUGQSA-N 489.572 3.696 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 12489731 YMFLDRPTNQWGHR-DVECYGJZSA-N 495.576 3.687 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1 12533723 IYOXXJLMCOKVOB-HNNXBMFYSA-N 451.976 3.644 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccccc3C)cc2)cc1 12549315 UFWOAFPYNLYBMZ-UHFFFAOYSA-N 474.546 3.962 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)O[C@@H](C)C(=O)N2CCCC2)c1C 12566140 REXSPHRVQHNHER-URXFXBBRSA-N 498.645 3.590 0 40 JHAB CN(C(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)C1CCCCC1 12566914 CHKJZLTZQDESKD-UHFFFAOYSA-N 496.585 3.940 0 40 JHAB COc1ccc(-c2cc(=O)[nH]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1OC 12653018 PVQBAPHZPCBQCR-UHFFFAOYSA-N 460.456 3.800 0 40 JHAB NC(=O)[C@H]1CC(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)=NN1c1ccccc1 12739361 XWUNHAPNASSUNM-GOSISDBHSA-N 489.479 3.691 0 40 JHAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12771177 YKOJAHYMWBHFNE-UHFFFAOYSA-N 489.388 3.633 0 40 JHAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc1 12930143 NPPNGSURBBPHRR-UHFFFAOYSA-N 488.407 3.799 0 40 JHAB C[C@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2 13001995 CLLZJYFRFLYCIX-PZBABLGHSA-N 457.537 3.637 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13023932 QNPHKYALNYLYTP-DEOSSOPVSA-N 456.550 3.906 0 40 JHAB COc1cccc(-c2nc(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)cs2)c1OC 13061437 ZXORUVYABFZDOQ-IBGZPJMESA-N 486.615 3.586 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 13096259 SSMJDRDFUUNJOW-UHFFFAOYSA-N 455.605 3.812 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)N2CCOCC2)cc1 13114443 RBZKEHOUEANLKD-AREMUKBSSA-N 483.572 3.746 0 40 JHAB O=C(Oc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 13135172 HJVDZIWRVQBIBH-UHFFFAOYSA-N 485.389 3.834 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccccc2OC)cc1 13675271 PZWKONGLCSQPKU-SFHVURJKSA-N 466.559 3.877 0 40 JHAB O=S1(=O)CC[C@H](N2CCN(c3cc(-c4nc5ccccc5s4)c4ccccc4n3)CC2)C1 14112727 NJXBKVZNONONLT-KRWDZBQOSA-N 464.616 3.821 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc(C(=O)O)c1 14257317 BUVUFYVWOLYCIR-XKZIYDEJSA-N 458.495 3.743 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 14302578 HSTUAUQPKUGSBY-SFHVURJKSA-N 484.574 3.785 0 40 JHAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)o1 16045966 VCDXZZZWLUPVTK-UHFFFAOYSA-N 476.514 3.867 0 40 JHAB COc1ccc(-c2nn3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nnc3nc2O)cc1 16838803 ZYGGJKLUKSYHKL-UHFFFAOYSA-N 476.440 3.650 0 40 JHAB CC1(C)CC(NS(=O)(=O)c2ccc(Br)cc2Br)CC(C)(C)N1 18004994 AEAIYSNUSXLSSC-UHFFFAOYSA-N 454.228 3.799 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19220801 OVMGBYGGBPLWQL-VWLOTQADSA-N 469.593 3.850 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007218 BDCCRULWBYFWQH-QFIPXVFZSA-N 496.585 3.709 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008235 AHBWHTCMFUQMSW-CYFREDJKSA-N 454.567 3.853 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1-n1ccnc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 20107886 VHTHKOMPRHSVIL-HXUWFJFHSA-N 460.987 3.695 0 40 JHAB CCOc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(=N)oc12 20189958 SYWFWVSBXKQLPU-UHFFFAOYSA-N 470.532 3.821 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 20463358 GJGIOBXBZIMFFT-VXKWHMMOSA-N 490.604 3.610 0 40 JHAB biogenic,in-vitro CCN(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccc(Br)s1 22241495 ZQNMCIYNAOQCST-UHFFFAOYSA-N 459.431 3.554 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc(Cl)c(Cl)c1 22250059 JAZYFDOOCPEXJS-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB CCn1c(CN2CCN(Cc3cccs3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 22793963 JGXJLYDPCSFWNA-UHFFFAOYSA-N 487.695 3.610 0 40 JHAB Cc1ccc(OCCOC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 23109550 AMFIOKMNDKQDHQ-QFIPXVFZSA-N 452.517 3.901 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 24573176 DENRECXSYHCZHY-SANMLTNESA-N 493.629 3.623 0 40 JHAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)NCc1ccccc1CN1CCOCC1 24714599 ZIVMVLAPCHBJKC-UHFFFAOYSA-N 487.626 3.530 0 40 JHAB O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCc2ccccc2C1 26113535 IVBSEVUHURFIGO-QHCPKHFHSA-N 468.962 3.881 0 40 JHAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1C(=O)c1ccccc1 28207071 PMMVTVWDQJQVIN-LJQANCHMSA-N 479.577 3.928 0 40 JHAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1 29013609 FWUXCKWWHYGLOY-UHFFFAOYSA-N 493.511 3.629 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1Cl 29299708 MZOXRLYEJFZTPK-UHFFFAOYSA-N 460.865 3.598 0 40 JHAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)COc2ccc3ccccc3c2Br)c1 29962414 NTGPJRCPZKEBAR-UHFFFAOYSA-N 491.407 3.984 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OCC 30872282 SBMDFYHFWPCSOJ-WMZOPIPTSA-N 466.625 3.824 0 40 JHAB Cc1ccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)nc23)cc1 33308938 YBBDJQOTVLGAEN-UHFFFAOYSA-N 472.274 3.532 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 35252488 UDWWUSDCHBZBJF-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc21 35587833 FEDLINRNLPEEBI-UHFFFAOYSA-N 466.625 3.995 0 40 JHAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2)n1 40145479 UKMPNLAJCFTZKB-UHFFFAOYSA-N 451.426 3.545 0 40 JHAB COc1ccc(Cc2nn(CN3CCC(C(=O)Nc4ccc(C)cn4)CC3)c(=S)o2)cc1 40155504 GADBOFXUUNSGFN-UHFFFAOYSA-N 453.568 3.817 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)c1 40285100 CHHIXSQTAJETDC-BJKOFHAPSA-N 457.486 3.923 0 40 JHAB C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N2 40390413 VYVZOISHQUWRCV-PWSUYJOCSA-N 450.326 3.520 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(OC)ccc4OC)c32)c(OC)c1 49543372 GDAODPFHFSAVHW-MRXNPFEDSA-N 452.463 3.684 0 40 JHAB biogenic COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2CC(C)C)cc1 72191568 CKVPSOBXOZCMRO-UHFFFAOYSA-N 454.552 3.963 0 40 JHAB O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cccc3cccnc23)CC1 95348744 KPGKVIWMBFLEML-UHFFFAOYSA-N 460.622 3.602 0 40 JHAB COc1ccc(NC(=O)CCC(=O)Nc2nc(C(=O)Oc3ccc(OC)nc3)c(C(C)C)s2)cn1 96343645 DQACFZLHUYAPDZ-UHFFFAOYSA-N 499.549 3.650 0 40 JHAB CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3C(=S)NCc2ccco2)cc1 100434026 QXEKIGVGOHNBBK-RTBURBONSA-N 456.568 3.648 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)c(C)c1 101490557 IDNFDQGYUNNEJX-GOSISDBHSA-N 462.413 3.577 0 40 JHAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 110063227 IFXNENUJVLKDPU-OAQYLSRUSA-N 462.333 3.981 0 40 JHAB C[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222670573 IVMRBHPEYDQQET-GFCCVEGCSA-N 492.903 3.773 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222759288 PQATYDCYYIRSKI-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223169606 UHCJIADHEZSBIN-QHCPKHFHSA-N 487.666 3.955 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 223871047 ZLFSEFJBOJYPGA-UHFFFAOYSA-N 481.785 3.617 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 224106546 JOLBNVZRFIBRIL-HXUWFJFHSA-N 465.015 3.694 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c1 224587351 DQLHVUHQGXODID-UHFFFAOYSA-N 487.622 3.943 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccc(C)c(C)c1 225178624 ASZCKADNOJDKDO-UHFFFAOYSA-N 474.623 3.614 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccccc1NS(=O)(=O)c1ccccc1 225345392 VESIITHNLAGPBJ-UHFFFAOYSA-N 450.560 3.966 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2cccc(Br)c2)s1 225662691 WWWNOLHADBFVNQ-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225968092 JYWXKWSCQIAVOK-SFHVURJKSA-N 472.634 3.750 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(S(=O)(=O)c4ccc5[nH]c(=O)oc5c4)CC3)C[C@@H]21 257256284 KKVFHTRXOOYTAV-PGRDOPGGSA-N 484.574 3.841 0 40 JHAB O=C(NC1CC1)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408601253 APGCEVDQQZZMCH-UHFFFAOYSA-N 475.730 3.658 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCCCC1 408636504 RGJAUNIPBYNBHB-DHZHZOJOSA-N 467.635 3.641 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)c1C 408674157 YOILSJJIMNHJSF-GMOOFBKXSA-N 496.563 3.819 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Br)c(C)c1 408702695 NSFICGHFODVUMB-UHFFFAOYSA-N 453.358 3.803 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 409127746 JQEFAWAADZWOIJ-MTJSOVHGSA-N 467.522 3.780 0 40 JHAB COc1ccc(-c2n[nH]c(CNC(=O)CCc3c(C)nc4c5ccccc5nn4c3C)n2)cc1 505525458 DJZPCYPNMRNDRN-UHFFFAOYSA-N 455.522 3.542 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc4nc(C)[nH]c4c3)CCO2)C1=O 643555817 CVURJGSWIPFHCE-MUUNZHRXSA-N 490.604 3.736 0 40 JHAB Cn1nccc1CCC(=O)N1CCC[C@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1 643559111 MHVVQQABCADCQK-VWLOTQADSA-N 473.017 3.998 0 40 JHAB CC(C)c1nccn1CCC(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643566711 IFDZYFGUQFMMGC-UHFFFAOYSA-N 477.565 3.577 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1ccccc1F)CC2 1549166515 FYMSUQDFEILJIZ-JOCHJYFZSA-N 451.542 3.537 0 40 JHAB O=C(/C=C/c1cccs1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556701 RLCZDVUZKLKWEV-CHYKGNNQSA-N 459.571 3.580 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 914845 PAYBBQSNWQVVTO-UHFFFAOYSA-N 491.569 3.718 0 40 JHAB COc1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)ccc1OCC(=O)Nc1ccc(F)cc1 2660267 ARPLYQONAIXUQY-UHFFFAOYSA-N 492.503 3.594 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)Cc3ccccc3)o2)c1 3250184 VTPOFCJVLOUFCC-UHFFFAOYSA-N 474.608 3.518 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 3323123 POCSRYBCWBQWQL-UHFFFAOYSA-N 484.555 3.683 0 40 JHAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3352998 VWOVWEZJRCRWQF-UHFFFAOYSA-N 468.560 3.565 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2)cc1 3410699 GPURHRPWVRXXRF-UHFFFAOYSA-N 479.587 3.621 0 40 JHAB O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)c1ccccc1 3526024 GLQXDOYHPNLVCP-QHCPKHFHSA-N 467.518 3.930 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 6237737 FVEMPGKBFLYTJI-OLROSQPISA-N 489.380 3.724 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccc2c(c1)OCO2 6348610 JLXWVIUZQVTKNB-NRFANRHFSA-N 465.531 3.979 0 40 JHAB Cc1ccc(S(=O)(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2Cc2ccc(Cl)cc2)cc1 8382926 ORBIURYQLIXJEI-JOCHJYFZSA-N 468.962 3.893 0 40 JHAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 8751628 PKZBGPSHEKGVLB-OALUTQOASA-N 485.631 3.773 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1 8753455 ZLJUTEYNOQDKJI-QHCPKHFHSA-N 491.375 3.881 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1cc(Br)ccc1F 8777771 FOWQEUORRWNVIK-PPGNKHEKSA-N 461.287 3.909 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)n3cccc/c3=N\C3CCCCC3)ccc2Cl)C[C@@H](C)O1 9049553 IQBOMHUOBQVASY-WFZUGGLQSA-N 492.041 3.861 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n[nH]2)c1 9124325 KBPKOOJFWCCQSF-MRXNPFEDSA-N 454.552 3.906 0 40 JHAB O=C(O[C@@H]1CCCCC1=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9126983 DBUYZDMUVIKFPS-JOCHJYFZSA-N 476.982 3.519 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1F 9168478 WVORCTAORMNFOS-UHFFFAOYSA-N 460.458 3.870 0 40 JHAB C[C@H](Sc1nc2ccccc2n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9199821 DKHLBXQUPKDMEN-HNNXBMFYSA-N 452.561 3.792 0 40 JHAB CC[C@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(OC)c1 9405186 XKDGIGLFDGZJTH-FQEVSTJZSA-N 475.574 3.947 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9495936 BQMMMORZBOYFOO-UHFFFAOYSA-N 467.591 3.674 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 9569504 LGAVCOCFBRSRID-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9593199 UDYJJLOODSWLKY-HXUWFJFHSA-N 477.652 3.542 0 40 JHAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1 9667876 DZJFXTTVNIEPSU-UHFFFAOYSA-N 479.602 3.832 0 40 JHAB CCOCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 9696428 AXMFTAFFDMMRHC-UHFFFAOYSA-N 470.551 3.562 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(C)c1 11726714 NFUWYKUCAUGELE-UHFFFAOYSA-N 460.943 3.766 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O 11914384 UGANZVSBKYVGRR-UHFFFAOYSA-N 486.981 3.703 0 40 JHAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 12532427 UKCNFTDCSIKJRI-INIZCTEOSA-N 496.614 3.651 0 40 JHAB COc1ccccc1N(C(=O)[C@@H]1CSC(=O)C1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 13086243 XYXCSCWCBXAEAG-FDDCHVKYSA-N 467.591 3.893 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500969 PTKNOHIYMKWSGK-QFIPXVFZSA-N 494.621 3.991 0 40 JHAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)c2ccccc2N1 13551138 QMCUJFFIIKDGAD-NRFANRHFSA-N 462.937 3.736 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 13688122 QEKYORDRMZTWAM-UHFFFAOYSA-N 497.444 3.904 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)NCCc1ccc(-n2cccn2)cc1 14237274 JBZFYFPKAKDRJI-OAQYLSRUSA-N 469.383 3.748 0 40 JHAB COCCn1c(-c2ccncc2)nn(CN2CCC[C@H]2c2ccc(OC)cc2OC)c1=S 14238739 DGYVXGRXRXKIHP-FQEVSTJZSA-N 455.584 3.934 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2OC)N(C)C)cc1 15690750 SEBBTNHFAZEYRY-JOCHJYFZSA-N 483.590 3.537 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1 16050897 YHYXPPDEMYRYHR-UHFFFAOYSA-N 497.569 3.780 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 20044021 SYAARZDPSBUJRI-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 20244444 NEFYIDGVFPJIFI-UHFFFAOYSA-N 471.554 3.577 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)c1ccccc1 20456615 YFDBMKZDOUYLGK-SFHVURJKSA-N 498.580 3.568 0 40 JHAB O=C(NCCSCc1ccccc1F)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20489491 UQPMXXJEYXJHHV-UHFFFAOYSA-N 450.601 3.805 0 40 JHAB C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N(Cc1ccccc1)Cc1ccccc1 21377498 VWUHCTQEVFQAKZ-QGZVFWFLSA-N 486.977 3.762 0 40 JHAB COc1ccc(CCNC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1OC 21633883 BHJMEFMMBSTFQY-UHFFFAOYSA-N 461.440 3.549 0 40 JHAB O=S(=O)(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 22767482 VFNQULABHKHIBP-NRFANRHFSA-N 456.589 3.597 0 40 JHAB CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854059 VRQLITAGERCEJX-INIZCTEOSA-N 479.400 3.750 0 40 JHAB C[C@H]1CCC[C@H](NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)[C@@H]1C 22916072 POUWGWGAHSEDQM-YRNRMSPPSA-N 488.982 3.856 0 40 JHAB Cc1cc2nc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)sc2cc1C 22997968 KWYAJUJYMSKQJM-JOCHJYFZSA-N 467.591 3.808 0 40 JHAB CCCn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nc2ccccc2c1=O 23042608 OYEFIUVGIZGMMG-UHFFFAOYSA-N 454.943 3.771 0 40 JHAB COc1cccc([C@H](CNC(=O)CCn2nnc3ccccc3c2=O)c2c[nH]c3ccccc23)c1OC 23600570 SYTMBYWFFLZJII-QFIPXVFZSA-N 497.555 3.628 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)c(C)c1C 23936650 MNHOVIBCLKPGQK-UHFFFAOYSA-N 454.596 3.785 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)cc2)c1C 24589254 QJTPERMHQRTJCV-UHFFFAOYSA-N 477.546 3.636 0 40 JHAB O=C(COc1ccccc1C(=O)OCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1F 24722470 CLVYSROZWIJVTE-UHFFFAOYSA-N 476.460 3.686 0 40 JHAB C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)o1 24750983 UKYCNFDFYIMOHY-RDTXWAMCSA-N 480.546 3.646 0 40 JHAB C[C@H](c1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccc(F)cc1)N(C)C 24975146 OJKUFAIEABOSFN-OAHLLOKOSA-N 477.993 3.970 0 40 JHAB O=C(c1ccco1)N1CCN(Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)CC1 25562060 SAIZGPUVFWQPML-UHFFFAOYSA-N 454.939 3.856 0 40 JHAB COC(=O)c1c(C)cccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)c1 32848554 DZKKIBSLVWHXEN-CRAIPNDOSA-N 474.579 3.900 0 40 JHAB COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)N(C)CC(=O)NCc1ccco1 32988627 WWRLLLASNKSLQB-CCEZHUSRSA-N 470.529 3.929 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1F 33760801 ZAJQDJSFCXWTAR-VIFPVBQESA-N 480.153 3.656 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(Cc3ccccc3F)c12 39556350 UHNBXPGHPGXVKU-MTJSOVHGSA-N 465.550 3.964 0 40 JHAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)ccc1Cl 44904078 GYMISGOSCHZXLJ-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)c(OC)c1 67197143 CCDFKFSNDMAVSX-UHFFFAOYSA-N 484.578 3.911 0 40 JHAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1cc(F)ccc1Cl 67197310 ZVZVMNVYRHWZJX-UHFFFAOYSA-N 476.693 3.752 0 40 JHAB CO[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccsc1 96097483 SXEFYLTZECDLQD-IBGZPJMESA-N 469.588 3.845 0 40 JHAB COc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc(OC)c1OC 96117593 DRKPBWAWWMKWKH-DJJJIMSYSA-N 463.556 3.519 0 40 JHAB O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nn(Cc2ccc(Cl)cc2Cl)cc1Br 102014844 NHIVRFMPWXCPCV-AJNGGQMLSA-N 471.138 3.668 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222472970 PMCIEHYBFUJCBF-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222580646 VXCCIWLWKZBIJE-XUZZJYLKSA-N 487.666 3.526 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222723976 CMJRXLRSRTUXCZ-SFHVURJKSA-N 494.057 3.746 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 223062677 KXRFAPVMVCIEQF-UHFFFAOYSA-N 462.999 3.603 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC(C)(C)C)cc1 223089983 JYKJPMWZOLNCCZ-GOSISDBHSA-N 454.567 3.731 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223233957 RLTOAUZHRDLIIA-HSZRJFAPSA-N 491.629 3.542 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223253377 RKGJICQIFRMROI-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223867692 HDRSGBFVDKJJQN-OAHLLOKOSA-N 490.387 3.923 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(F)cc2)cc1 223911502 RBMIPGPAWGMJBN-UHFFFAOYSA-N 490.528 3.754 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 224017957 YYKLVUJVCPZZNZ-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 224198747 BHYQFOZRRURTST-UHFFFAOYSA-N 465.291 3.550 0 40 JHAB CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)s1 224872317 POONEIFUEBOIMU-UHFFFAOYSA-N 452.558 3.542 0 40 JHAB CCOc1ccc(CNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1OCC 225100167 BEVVXTUZTXEMLL-UHFFFAOYSA-N 490.622 3.526 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225550031 AGKWQFVJJXUOKL-QGZVFWFLSA-N 469.969 3.658 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(F)cc2)cc1 225630071 PPYVDRYYBWGDJY-UHFFFAOYSA-N 482.584 3.632 0 40 JHAB O=c1sc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc2n1Cc1ccccc1 225741435 HBDAIDFORKJAJG-UHFFFAOYSA-N 479.627 3.618 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1cccc(Cl)c1 225787166 LYWFHUBABYMPBP-HNNXBMFYSA-N 457.017 3.553 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 226014411 MLXRFSBOSHMTSX-UHFFFAOYSA-N 482.602 3.828 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C1=O 248131780 BEQOXGCSKKKBTA-UDQIJZATSA-N 486.355 3.742 0 40 JHAB CN1C(=O)C2(CCN(C(=O)c3ccccc3Cn3ccnc3)CC2)C[C@H]1Cc1cccc(F)c1 257216528 CUXBDOCMUNQGTE-HSZRJFAPSA-N 460.553 3.766 0 40 JHAB COc1cccc(C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)c1OCc1ccccn1 257230045 GANQUKIXDDIVSV-MHZLTWQESA-N 473.529 3.906 0 40 JHAB CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 257232033 GJDICPGQEBNPDP-URXFXBBRSA-N 490.044 3.597 0 40 JHAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257306068 SSTQSTGNMDLJOI-FQEVSTJZSA-N 463.553 3.529 0 40 JHAB COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)CN2Cc1cccc(Cl)c1 257316602 VGGOJQXSGQTVOC-YPAWHYETSA-N 458.986 3.820 0 40 JHAB CCn1c(CCCC(=O)N(C)C[C@]2(O)CCN(c3cc(C)nc4ccncc34)C2)nc2ccccc21 257332969 XZMOGDAXWOBHCT-MUUNZHRXSA-N 486.620 3.730 0 40 JHAB COc1ccccc1CN(CC(=O)O)C(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccc(C)cc1 257344469 ZXJBYLXBNYHUHK-XMMPIXPASA-N 472.541 3.684 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1Cl 260734158 GIWQOODXLOLGRL-GFCCVEGCSA-N 487.803 3.709 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260920490 GQTLIRQHXSRNIN-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1 408650106 ZLHLVWYSQPRHMD-HXUWFJFHSA-N 472.497 3.727 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)cc1 408664906 PTJNZTBYXMIHPL-UTZTXDCNSA-N 474.513 3.582 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCC(=O)OC 409022743 RNLMNXRCUKOSMR-RIYZIHGNSA-N 458.330 3.844 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)cc1 409061187 XUGNKZWDDWFHPD-SXOMAYOGSA-O 485.608 3.866 0 40 JHAB COc1cc(N2C[C@H](C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)CC2=O)cc(OC)c1OC 575443236 HBRMHQFDWOYYDD-FOIQADDNSA-N 463.534 3.740 0 40 JHAB COc1ccc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCCC3)c(=O)[nH]c2c1 927635 PNDQDRQGHABXIH-UHFFFAOYSA-N 458.566 3.906 0 40 JHAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373355 HCBVEGKNPVVQGB-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1376179 ZQAFMMBIWZENID-DEOSSOPVSA-N 486.557 3.567 0 40 JHAB COc1cc(-c2nnc(SCc3cccc(Br)c3)n2N)cc(OC)c1OC 2265480 RMWHNMAXLKQWAM-UHFFFAOYSA-N 451.346 3.740 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nnc(SCc2ccc(F)cc2)s1 3304800 YJGLMIDWSCARGW-UHFFFAOYSA-N 498.652 3.997 0 40 JHAB CCCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6481330 MTNKCXKZBBYIEQ-KRWDZBQOSA-N 492.045 3.738 0 40 JHAB CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)n1 8297249 GYFWHTIMGUERSY-CWLKWCNXSA-N 465.476 3.561 0 40 JHAB biogenic,in-vitro Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)c1 8613903 UMBCEWOZRUBUBU-UHFFFAOYSA-N 451.961 3.640 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1 8680576 DSTSEBDAABLQAL-LJQANCHMSA-N 478.574 3.682 0 40 JHAB CCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 8704735 VAVQCTJWWHHJOC-FQEVSTJZSA-N 458.609 3.550 0 40 JHAB Cc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1 8741108 SMQSUXRNYOAFOH-UHFFFAOYSA-N 484.556 3.763 0 40 JHAB COC(=O)c1cccc(COC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)c1 8882193 OMCAUTWNBZTVEE-UHFFFAOYSA-N 467.449 3.995 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)cc1 8983408 BNAKFQUDEQETRU-HNNXBMFYSA-N 457.518 3.851 0 40 JHAB CC(C)Cn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O 9091411 MDZUVZTUAWZAMH-UHFFFAOYSA-N 450.973 3.597 0 40 JHAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 9350862 DDCUAEGZTIYAPD-UHFFFAOYSA-N 455.506 3.577 0 40 JHAB CC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(OC)c1 9405187 XKDGIGLFDGZJTH-HXUWFJFHSA-N 475.574 3.947 0 40 JHAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2)C(=O)NCCN1C(=O)CSC1=O 9451180 PFBWBGWNGQDJJH-CVEARBPZSA-N 497.617 3.743 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 9515028 DURRWJFLDGGMSV-GOSISDBHSA-N 460.596 3.719 0 40 JHAB CC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713378 ZPFQWIWBPNVXKT-AWEZNQCLSA-N 461.909 3.609 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9789169 OVBAWYLMLQVXFS-UHFFFAOYSA-N 476.558 3.883 0 40 JHAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 9867971 QJQSSOCLTRBBED-JXFKEZNVSA-N 450.564 3.600 0 40 JHAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccc(F)cc2s1 11025596 XHOVDJJKHWMYMK-UHFFFAOYSA-N 490.626 3.818 0 40 JHAB CC[C@@H](N1C(=O)N[C@@](NC(=O)c2cccnc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 12418741 LYHBNLSALYJHJX-HQPNBSPSSA-N 464.488 3.617 0 40 JHAB O=C(CCn1cnc2ccccc2c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12458256 DDVRQQMYEBTGSD-UHFFFAOYSA-N 452.558 3.720 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1OC 12522491 SFPDPRRYVAJXDH-UHFFFAOYSA-N 497.621 3.562 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc(-c4cc[nH]n4)cc3)ccc2Cl)C[C@@H](C)O1 12535392 NYGULHDLRUVSSL-HUUCEWRRSA-N 474.970 3.780 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)CNc2ccc(I)cc2)c1 12543515 FQTBMYVNOSDUID-UHFFFAOYSA-N 451.308 3.824 0 40 JHAB Cn1ccnc1[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(F)(F)F 12559089 FWXNGWKSECGOBH-IBGZPJMESA-N 479.480 3.628 0 40 JHAB CN(CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)Cc1ccccc1N1CCCCC1 12561567 DWOGDXPOMHBBHL-UHFFFAOYSA-N 450.004 3.804 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1 12702110 OGSKEUNWGHDCEF-QFIPXVFZSA-N 491.617 3.888 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1cccc(Br)c1 12921201 RFHZGKNZXHPKBZ-UHFFFAOYSA-N 450.720 3.767 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12976430 IBESNKLSJHZTIY-VBSWXYJSSA-N 473.639 3.519 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13064281 ZHRRVVJEFKEKGQ-LADGPHEKSA-N 480.613 3.988 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13497079 LUNWZWOJMYUOTE-VWLOTQADSA-N 463.582 3.869 0 40 JHAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCN(CC)CC3)c2cc1OC 13660291 ZJSKYGOAVVVKIX-UHFFFAOYSA-N 452.555 3.863 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@@H](C)CCc2ccco2)cn3C2CC2)CC1 13692251 MIMLDSRWCZBKIT-SFHVURJKSA-N 480.584 3.962 0 40 JHAB COc1ccc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1 13721446 UMQFJNKGCLMVSL-AWEZNQCLSA-N 495.475 3.826 0 40 JHAB biogenic NC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)sc2c1CCC2 14141887 RXYMROGMXMEGIJ-UHFFFAOYSA-N 464.956 3.682 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(COc3ccccc3F)[nH]2)c1 14152635 RLQCCEUZBHKJFC-UHFFFAOYSA-N 450.879 3.694 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)S(C)(=O)=O)cc1 15019661 KSVJTOKTFSEAGY-UHFFFAOYSA-N 495.630 3.974 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16010295 RQKPMLMXMQTLBT-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB CN(C)CCCn1c(SCc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3 16810216 BYFYFAWENZXQAI-UHFFFAOYSA-N 456.637 3.680 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@@H](C)O)(c5ccccc54)[C@@H]3C2=O)c(OC)c1 18190527 IZBSEGMHAFWCSX-OUYDTUSXSA-N 455.510 3.635 0 40 JHAB Cc1ccc(CN(C)C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 20040924 CQYZZJLBAHDRHU-UHFFFAOYSA-N 466.559 3.620 0 40 JHAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 20107610 AKFVHZNHKRJPTA-OAQYLSRUSA-N 462.568 3.675 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 20456286 MDZJFUPDARTCPD-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB COc1ccc(-c2noc(COC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc1 21239501 QBAVWYLNRWQLHH-KRWDZBQOSA-N 455.898 3.994 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccccc1Br)S(C)(=O)=O 22251928 VAWSLLNZTJFYEG-UHFFFAOYSA-N 457.346 3.505 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1OC 22930001 FDIZARDLPZJYKK-AREMUKBSSA-N 494.615 3.722 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1 22930057 DDKUSILDXAPWMU-OAHLLOKOSA-N 452.418 3.514 0 40 JHAB CCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cc(OC)c(OC)c(OC)c3)nc12 22998229 OFCNBZDGGGENAS-UHFFFAOYSA-N 485.606 3.864 0 40 JHAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)CNC(=O)c2cccc(OC(F)F)c2)cc1 24047311 FIVPCYZKMGMDTP-AWEZNQCLSA-N 462.449 3.571 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 24494482 HNKHKMPUDJPCGP-INIZCTEOSA-N 470.016 3.675 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)CC1 24609834 FRTNHJPSYWOCDN-UHFFFAOYSA-N 494.032 3.678 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc2c1CCC[C@H]2O 32745300 UBBWVRGYOVZVFD-JOCHJYFZSA-N 488.606 3.647 0 40 JHAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1 32913082 YCXCRZMZSWQEEJ-ZDUSSCGKSA-N 469.895 3.641 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCCC3)c2)CC1 34889504 GWLNOFNHALOGNC-UHFFFAOYSA-N 477.030 3.519 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)c1C 35284024 LBOBQXMCCSBWDM-UHFFFAOYSA-N 464.541 3.813 0 40 JHAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 35375709 MZAONZCUZAGVBI-CPBHOCDRSA-N 490.563 3.952 0 40 JHAB Cc1ccc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c2ccccc2)cc1 35414152 IYPWDUONDPQUJM-XMMPIXPASA-N 496.658 3.798 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1NC(C)=O 36710059 OQJXYURFGPFARW-UHFFFAOYSA-N 489.575 3.558 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 38754921 DQWVVFMGCFEZQZ-GFCCVEGCSA-N 461.321 3.738 0 40 JHAB CCOc1cc([C@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)Nc3ncnn32)ccc1OC 39420441 GMRXAQYKYWINDK-QFIPXVFZSA-N 465.510 3.630 0 40 JHAB CCc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc(OC)cc4)c(=O)c4sccc43)n2)cc1 48986382 PDYZGWWTYDUNLX-UHFFFAOYSA-N 474.542 3.942 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1ccc(Cl)cc1F 57426514 KEJFENJRYBIVRV-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB Cc1cc(S(=O)(=O)NNc2ncc(C(F)(F)F)cc2Cl)ccc1OCCCC(=O)O 62613678 UGKNKHNSDUBAHG-UHFFFAOYSA-N 467.853 3.611 0 40 JHAB O=S(=O)(Nc1ccc(I)cc1F)c1ccc(Br)cc1 80053511 YAUHUWLAZCRUAJ-UHFFFAOYSA-N 456.074 3.994 0 40 JHAB 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(c2ccc(Cl)cc2)C1 100399238 YGCTVPQCRPGDFU-CVURWPNZSA-N 476.916 3.610 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(F)cc(F)c21 100823725 ZYJSBSJAHZIJNB-DARPEHSRSA-N 465.547 3.917 0 40 JHAB Cc1nn(C)c(C)c1/C=C/C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 107447989 CUWVCQVTJJHYQV-YHOLDXDMSA-N 456.612 3.792 0 40 JHAB C[C@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(Br)cc3Cl)C2=O)C[C@@H](C)O1 215684433 FAJVRIPDMYDFAA-ISTVAULSSA-N 477.833 3.862 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 222783942 ZGGCVMUVFDFCTG-GOSISDBHSA-N 481.574 3.591 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C(=O)OC 223078133 VYCSBBYQMSWGTD-VXKWHMMOSA-N 450.564 3.668 0 40 JHAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)CN(Cc1ccccc1F)S(C)(=O)=O 224852203 OQUPLMZWQVLLKU-UHFFFAOYSA-N 488.585 3.593 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCCCC1 225184170 QUFCILIHJSRRLX-UHFFFAOYSA-N 470.642 3.722 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2nc(-c3cccs3)no2)cc1NC(=O)C(C)C 225696862 IRYWLPWYSVQIFU-UHFFFAOYSA-N 452.583 3.593 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](CC)c3ccc(OC)c(OC)c3)ccc21 225733968 OEHDPAQOTLCGBC-INIZCTEOSA-N 450.582 3.920 0 40 JHAB Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 225943489 JRDUMHKISWNRHJ-OALUTQOASA-N 454.644 3.591 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 226016164 WZDLDLXXRKCIDN-UHFFFAOYSA-N 467.982 3.951 0 40 JHAB Cc1ccccc1N1C(=O)[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@@H]2C1=O 226726862 LLRQKHLSKMWKDV-AFESJLNVSA-N 492.539 3.666 0 40 JHAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500434 OBUCIUYJJGOEGB-NFBKMPQASA-N 478.553 3.709 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 257244317 IKTRYEUAEYKGHE-AREMUKBSSA-N 470.013 3.806 0 40 JHAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)c2ccnc(N3CCN(C)CC3)c2)CC1 257263834 LRRYWSNQOJQZMC-UHFFFAOYSA-N 472.593 3.744 0 40 JHAB Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)C2)n1 257297790 RIURPPGIXSHRPY-DEOSSOPVSA-N 458.006 3.535 0 40 JHAB COc1cccc(C(=O)N(C)[C@H]2CC[C@@]3(CCO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@@H]2O)c1 257300639 RVDXWISRBFPPCD-KDIQAUPYSA-N 453.579 3.765 0 40 JHAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1I 260926963 XEHHBBFRKVHWBH-JEBQAFNWSA-N 482.391 3.783 0 40 JHAB CCOc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1 408924397 HYPASLKVFPVEFQ-UHFFFAOYSA-N 497.592 3.769 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC 409052833 INQXRJZAXYHXHB-IZONXCODSA-O 482.919 3.512 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccc(F)cc2)cc1 409059955 STDCRBMKXPMTHQ-UHFFFAOYSA-N 495.620 3.669 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 409060118 SXJXHDKBFKZOLL-CLJLJLNGSA-O 471.581 3.558 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 409123167 FOFBCPGZVHIMBV-CXUHLZMHSA-N 495.294 3.991 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409130639 WZEPGYPOBGJUQE-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)cc1 409174635 VZWBDRCZTVEMBZ-MRXNPFEDSA-N 485.585 3.640 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)c(C)c1 409201383 MLCUWRBJMUKEAY-UDWIEESQSA-N 477.448 3.712 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c1O[C@H](C)C(=O)O 409245943 BEXREDFTSIEGDP-JPVKTXQWSA-N 457.504 3.971 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccnc1)c1cc(C)cc(C)c1 409388290 CSSMWFAHORRQEO-UHFFFAOYSA-N 453.564 3.527 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(Cc4ccncc4)CC3)CC2)cc1 615833966 JYVHVGLWMYPVOI-UHFFFAOYSA-N 498.693 3.561 0 40 JHAB O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCOCC1 643580745 SXOSUJPWRYJVKM-UHFFFAOYSA-N 487.600 3.556 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)cc12 878492 MKTXYAVUVXMNMP-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(NS(C)(=O)=O)cc1 897029 ALHRCBISWBHEJM-UHFFFAOYSA-N 485.513 3.603 0 40 JHAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N4CCCC4)n3C)cs2)cc1 919697 KUBFAOCGZJJSSE-UHFFFAOYSA-N 458.613 3.719 0 40 JHAB CCN(CC)c1ccc(-c2nc3c(n2C)CCN(C[C@H](O)c2ccc(OC)cc2)C3)c(O)c1 1269586 GPIBRPNEPLCHPH-VWLOTQADSA-N 450.583 3.739 0 40 JHAB COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)c(OC)c1 2965451 RUHSWKIFQBUYHV-HXUWFJFHSA-N 452.536 3.690 0 40 JHAB CCCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 3332596 BJVWBCLUWIPLPZ-UHFFFAOYSA-N 498.634 3.709 0 40 JHAB CC(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CCCC2 3352617 GVMAOCRAHNNFJC-OAHLLOKOSA-N 496.589 3.567 0 40 JHAB Cc1nc(NC(=O)COC(=O)[C@@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c(Cl)cc1Cl 3391454 BABPKQCVXLGTSY-HRAATJIYSA-N 498.363 3.908 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1ccccc1F 3481034 KEJGNKQUCUYVTL-INIZCTEOSA-N 456.495 3.835 0 40 JHAB CC(=O)N1CCC(C(=O)Nc2ccccc2)(N(Cc2ccccc2)C(=O)c2cccnc2)CC1 4162349 LGHTUAVVUBATLM-UHFFFAOYSA-N 456.546 3.744 0 40 JHAB CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccco4)c(=O)n2C3)cc1 5398872 BHWNDGZXHIZMQX-FUHWJXTLSA-N 460.490 3.547 0 40 JHAB biogenic,in-vitro CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC 8612103 ZQPUWWVGDIPYRJ-HHHXNRCGSA-N 460.530 3.902 0 40 JHAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(F)cc2)CC1 8904499 KRZCXUNRYCJYDX-UHFFFAOYSA-N 462.978 3.911 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)cc1NS(=O)(=O)c1ccc(F)cc1 8928477 MZPMZQZTOKUNAX-QRWLVFNGSA-N 462.543 3.787 0 40 JHAB CCOc1ccc(CCNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OCC 9004862 AVKZQVFFYCRLCQ-INIZCTEOSA-N 469.607 3.739 0 40 JHAB CCCCN(C(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12)c1c(N)n(CCC)c(=O)[nH]c1=O 9050684 HUIRHBJGQSADAU-UHFFFAOYSA-N 494.552 3.697 0 40 JHAB Cc1cc(C)cc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)c1 9056860 PDTFPJVULWQMLR-FQEVSTJZSA-N 471.604 3.661 0 40 JHAB CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl 9124542 FBLAUQDZTAXOGF-AWEZNQCLSA-N 464.397 3.553 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccccc43)cc2)cc1 9191823 CVBFKDDWXTYBMZ-UHFFFAOYSA-N 469.544 3.511 0 40 JHAB COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 9324491 UZENUXFNQMBPCL-GIDUJCDVSA-N 495.713 3.760 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)c1 9335249 RJHMMEFMWWQXGM-WMLDXEAASA-N 450.944 3.693 0 40 JHAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(-c4nnc[nH]4)c3C)nnc2N2CCCC2)cc1 9379484 JPUUWEOIVKBXPW-UHFFFAOYSA-N 462.583 3.677 0 40 JHAB Cc1nc(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)cc2)cs1 9498091 FCHXPJXUIQXAEP-UHFFFAOYSA-N 460.581 3.763 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cccc(Br)c2)c1 9580662 YNFDLFBRPBULOG-SFHVURJKSA-N 462.369 3.898 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCC2)c1 9633890 KSSXXNZDWFRSJT-UHFFFAOYSA-N 450.944 3.837 0 40 JHAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 9646598 NXMWYDQZNPVYRE-NRFANRHFSA-N 467.616 3.810 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC[C@H]1COc2ccccc2O1 9726965 UCDMFMJZBXKGDK-INIZCTEOSA-N 477.517 3.573 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 9783146 WUSXDXLGTHJGNY-UHFFFAOYSA-N 495.601 3.506 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)nnc1-c1ccccc1 9871165 MTEJYANSNWRLTG-UHFFFAOYSA-N 485.635 3.778 0 40 JHAB COc1cc(-c2ccc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc(OC)c1OC 10220822 VTUGZFBSOFICOJ-UHFFFAOYSA-N 463.412 3.594 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300287 YEMMKBLQLOEHHK-UHFFFAOYSA-N 498.557 3.965 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 12412428 QBLJOOORDZKAKW-FNUHDPNESA-N 477.973 3.933 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2cc1C 12470054 BXLQROBVRNPUTG-DHTSOJEISA-N 470.577 3.851 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1C 12843470 AWQOYWSLFIYPRZ-HNNXBMFYSA-N 458.613 3.806 0 40 JHAB COc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 12891663 LEKHNMPDHZPOJF-FQEVSTJZSA-N 485.650 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3OCC(F)(F)F)C2)cc1 12926506 CBCIYAVBJQZJHS-OAHLLOKOSA-N 472.485 3.676 0 40 JHAB Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)Nc1ccc(F)cc1 13071614 OWTGXXBRGWMVFS-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCC(C(=O)N(C)C)CC1 13098011 PKDKDHPYUJWBSX-UHFFFAOYSA-N 457.596 3.639 0 40 JHAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)cc1 13123820 JSUHWXVDLOVRGH-FQEVSTJZSA-N 481.578 3.909 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13509399 MTCUNVZTWKGKHK-QHCPKHFHSA-N 498.008 3.679 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)c1cccc(Cl)c1 13678859 QOLYAVLLZNFCPX-UHFFFAOYSA-N 472.950 3.965 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713600 ZIKWCPVISSAECH-NRFANRHFSA-N 464.031 3.850 0 40 JHAB COCCNc1oc(-c2cccc(Cl)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 13728484 WNAIACSAFRMWTE-UHFFFAOYSA-N 450.900 3.657 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCO4)n2C[C@@H]2CCCO2)cc1 14165372 LZJSQGDRYWIRPI-SFHVURJKSA-N 453.520 3.836 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc3ccccc32)cc1 14227804 JPSBXVWKPDLGGY-JOCHJYFZSA-N 482.584 3.718 0 40 JHAB COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1CCCC[C@@H]1C 14358848 XRFXHKFRYPDHDD-INIZCTEOSA-N 471.531 3.892 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 14384245 GZCBJSZDVZECPU-CALCHBBNSA-N 480.590 3.547 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)c1 14397037 NAYPWFAXVKVBJN-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 15420382 QWURSGJMSCIOHX-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB COc1cc(OC)c(OC)cc1/C=C/C(=O)OCc1nc(N)c2c3c(sc2n1)CCCC3 15497026 PGRQHWMZIXHTNQ-CMDGGOBGSA-N 455.536 3.935 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 15972085 JYXGCELVKVPXJF-SODQHWRNSA-N 490.563 3.952 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)CC2)c1C 16350071 CGPSQRYKCXEKSP-UHFFFAOYSA-N 491.657 3.886 0 40 JHAB Nn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(N2CCCCCC2)cc1 16371397 FSHBEMIVFWJHJX-UHFFFAOYSA-N 470.574 3.821 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1Cl 16842188 KIOZCVARMFSCRK-UHFFFAOYSA-N 454.986 3.646 0 40 JHAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F 16846363 LGYFHJWURUTFKN-UHFFFAOYSA-N 459.568 3.959 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 20019871 JSXRLIXXNBWKQE-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 20494859 ISMBPFUWUPSNCU-QFIPXVFZSA-N 481.014 3.887 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 21670181 ULPBCJVJFCHBPY-HXUWFJFHSA-N 493.917 3.631 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c1 22978624 FCDMCOFJSCKOIS-OAQYLSRUSA-N 488.544 3.928 0 40 JHAB CC(C)(CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1)N1CCOCC1 24259377 BYQIUECXNXLVFR-UHFFFAOYSA-N 493.073 3.874 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c([nH]c3=O)CCCC4=O)ccc2C)cc1 29651379 XJSBDTVAHOQUGT-UHFFFAOYSA-N 495.557 3.654 0 40 JHAB Cn1ccnc1-c1sc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)nc1-c1ccccc1 32900683 UMKBVCGRHBYBEU-IRXDYDNUSA-N 463.563 3.714 0 40 JHAB COc1cc(C(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)cc(OC)c1OC 33067998 NLUSNVYVPKZION-UHFFFAOYSA-N 475.501 3.860 0 40 JHAB Cc1ccc(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c(C)c1 41089865 AEMHDZGSHUIULV-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB CCCSc1ncc(Br)c(C(=O)NCCC(=O)Nc2ccc(OCC)cc2)n1 46086757 WXEYUPOWEHIKQF-UHFFFAOYSA-N 467.389 3.899 0 40 JHAB CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(S(N)(=O)=O)cc1 49005115 KRXBEMWLDQRXRR-KRWDZBQOSA-N 453.568 3.734 0 40 JHAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)cc1 56907410 KOZCAJMQPJDDRX-UHFFFAOYSA-N 454.596 3.696 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)c1C 57981291 UBERRONROWPAKP-MRXNPFEDSA-N 456.539 3.804 0 40 JHAB O=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N(CCc1ccccc1)Cc1ccncc1 58179454 QTJWFMJREZRMEX-UHFFFAOYSA-N 467.566 3.890 0 40 JHAB O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O)OCc1ccccc1 59042293 GJRJFZKTDPTSKN-QJCWEMJFSA-N 491.540 3.698 0 40 JHAB biogenic CCc1ccccc1N1C(=O)c2ccc(N3CCOCC3)c3c(N4CCOCC4)ccc(c23)C1=O 59484531 KWNMBYFDFUEIGF-UHFFFAOYSA-N 471.557 3.876 0 40 JHAB COc1ccccc1Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccsc2c1=O 67689830 FSQPDGSUGUOYFZ-UHFFFAOYSA-N 495.582 3.652 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(COCc2ccc(F)cc2)CC1 77191526 SYHMMSYQLMNXTL-UHFFFAOYSA-N 460.571 3.679 0 40 JHAB CCOc1cc(/C=C2/N=C(c3ccccc3OC(F)F)OC2=O)ccc1O[C@@H](C)C(=O)N(C)C 96635198 KPEOPEPXDASVIX-IQGJIOQQSA-N 474.460 3.887 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)n1 97654901 QOQCHVKVMJNXND-UBHYUHGRSA-N 471.590 3.951 0 40 JHAB CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 100150910 ZNQXQVBJFKGRBH-AIKBEYBBSA-N 465.553 3.612 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)[C@H]3C2=O)cc1 100859237 KNFBOQNCFIDGFB-AYRHNUGRSA-N 492.539 3.666 0 40 JHAB COCCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(F)c21 100877806 YAEIBWVWVPINFC-JZJYNLBNSA-N 456.280 3.834 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21)Nc1ccc(Br)cc1 102001300 YAWWLNOZRJCGST-CVEARBPZSA-N 497.136 3.688 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 104667504 KUZXHXGHZUJMJU-WHLCRQNOSA-N 485.632 3.718 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222961322 CKYGHVVFLYKMLX-NRFANRHFSA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2cccc(C)c2C)cc1C(=O)N1CCC(C)CC1 223932830 LNIMDDUXWWLEGX-UHFFFAOYSA-N 460.596 3.541 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224121335 XJRVUQMEGOBWEM-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB O=C(CSCc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224355660 ODZKRVRLHGPPRG-UHFFFAOYSA-N 483.055 3.943 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1OC 224566688 UMIQIOCWGUSRPK-QFIPXVFZSA-N 454.567 3.949 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(=O)N1CCCCC1 224666575 MNOUJTPZZNHKAH-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224696720 ZLXUIYYRWDMQSV-NRFANRHFSA-N 487.666 3.828 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOc2ccccc21)Cc1ccccc1 226045663 MNYPEFYOKADYIP-UHFFFAOYSA-N 466.559 3.620 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)CC1 226063453 MIONKJMBOIZTBA-UHFFFAOYSA-N 499.416 3.988 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226086763 DUYYTQMTWUXNPX-QGZVFWFLSA-N 486.594 3.878 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](CCSC)(C(=O)OC)N[C@H]3c2ccccc2C)cc1 245229891 IBZBIEOVNWOVDH-IMIIHFCZSA-N 482.602 3.509 0 40 JHAB COc1cc(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)ccc1OCc1ccccn1 257280758 OMGBJOSDDPTASZ-FQEVSTJZSA-N 472.545 3.648 0 40 JHAB Cc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)nc(N2CCOCC2)n1 257286112 PKIFCRKOEUQBFV-NRFANRHFSA-N 467.957 3.831 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 260890715 QKRYPGYURIHSRE-GOSISDBHSA-N 494.057 3.805 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260999943 RNVAPPCQLZOURB-GGAORHGYSA-N 487.666 3.792 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1 408615108 LWEWPZOBQABTTA-GOSISDBHSA-N 463.559 3.743 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408667346 SRLCRNWRWSBAIU-ULOHNXOTSA-N 474.513 3.582 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)c(Br)o3)C2=O)cc1 408954296 SISTVOBJWDMTHA-QPEQYQDCSA-N 483.116 3.644 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccco3)c2=O)=N1 409031597 HPALMBKHFFSFQX-UBXANZILSA-N 486.977 3.834 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 409052684 HRXCOOOFRPFZNI-IZZNHLLZSA-O 471.581 3.558 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OC 409207128 SDPLRRKDNLYTDS-MHWRWJLKSA-N 478.286 3.791 0 40 JHAB Cc1cnn(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4c(C)ccc(C)c4C)C3)c2)c1 585287553 OHUVGSWZASIYPG-YTMVLYRLSA-N 493.648 3.963 0 40 JHAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4ccc(F)c(F)c4)CCO3)n2)s1 643551026 VCWQYZFRFCXEJP-QGZVFWFLSA-N 452.508 3.631 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC(CO)CC3)ccc21 643575703 MJCGRFCINVHMLI-UHFFFAOYSA-N 485.669 3.829 0 40 JHAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C 878916 GJLXXDBBCJUWQY-UHFFFAOYSA-N 470.683 3.876 0 40 JHAB COc1cc(OC)cc(-n2c(COc3cccc4ccccc34)nnc2SCC(N)=O)c1 1328437 BGDNBGFUWROUHA-UHFFFAOYSA-N 450.520 3.594 0 40 JHAB O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(NC(=O)c2ccc(C3=NCCCN3)cc2)cc1 1694624 ZYTXAYPACXQHQJ-UHFFFAOYSA-N 480.572 3.671 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(O)c(Cc2ccccc2)c1=O 2286335 GBDWRRUEYUIOLZ-UHFFFAOYSA-N 465.575 3.642 0 40 JHAB Cc1ccc(C)c(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 2628972 FQZMMMDCXKQALC-UHFFFAOYSA-N 493.541 3.953 0 40 JHAB COc1ccc(CCNC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)cc1OC 2716352 RJPNIXDQRDELKM-UHFFFAOYSA-N 474.557 3.640 0 40 JHAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3343953 GBZJJTAIBLFUQA-SFHVURJKSA-N 454.832 3.814 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(=O)sc3c2)c1 3653782 DZKXNQJDBZTVJU-UHFFFAOYSA-N 471.512 3.907 0 40 JHAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3nc(-c4ccccc4)c(C)s3)C2)c1 8384377 ZJKVMQAXVBUJBW-GOSISDBHSA-N 450.516 3.906 0 40 JHAB CC(C)CCNC(=O)c1ccc(Cn2c(SCC(=O)NC(C)C)nc3ccccc3c2=O)cc1 8610127 CVYYNLDECGZTKO-UHFFFAOYSA-N 480.634 3.837 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2cccnc2)nc2ccccc12 8726453 ZDBFJDIKXZYVPG-UHFFFAOYSA-N 474.542 3.570 0 40 JHAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C 9261877 OKWWMPZJTVKSAC-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccco1)[C@@H](C(=O)c1ccc(F)cc1)N1N=Cc3ccccc3[C@H]12 9304671 LRKLLCCCWIXGOE-GIWBLDEGSA-N 488.471 3.981 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 9322973 COIFQPZWYFFYTE-UHFFFAOYSA-N 470.577 3.690 0 40 JHAB COc1ccccc1N([C@@H](C)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccs1 9339332 WVHVHWTYVQQOJL-IBGZPJMESA-N 485.631 3.689 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1 9378518 CZXDFCHRGOPNOU-UHFFFAOYSA-N 489.594 3.579 0 40 JHAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc2s1 9439045 ZUWWNHBBKFVIQI-UHFFFAOYSA-N 481.555 3.968 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 9493893 PVTZAUIWYPOWJR-UHFFFAOYSA-N 461.005 3.959 0 40 JHAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)ccc1Cl 9713569 IPELPMORVAJIIV-UHFFFAOYSA-N 459.380 3.851 0 40 JHAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 9729561 QJYUVGWUEFOKIY-GJZGRUSLSA-N 471.558 3.555 0 40 JHAB CC(C)[C@H](NC(=O)Cn1cnc2ccc(Br)cc2c1=O)c1ccc2c(c1)OCCCO2 9783306 AOCCNZWTBJTIRM-QFIPXVFZSA-N 486.366 3.834 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCC2)cc1Cl 9972057 MBGRPNYJNWQRIM-UHFFFAOYSA-N 450.988 3.641 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 10027523 OMOFCNBHAPRKPO-UHFFFAOYSA-N 482.433 3.960 0 40 JHAB COc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300019 XJEBJLJESIKZDK-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl 10324066 WNHDBLKVHGCDQJ-HNNXBMFYSA-N 482.002 3.528 0 40 JHAB CC(C)[C@@H](NC(=O)CSc1nnc(N2CCCC2)n1C1CC1)c1ccc2c(c1)OCCO2 11823728 IJEDPFIYYUKYBJ-OAQYLSRUSA-N 457.600 3.590 0 40 JHAB COc1ccccc1OCC(=O)Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1 12009249 QCFKBGUIAMVCPZ-UHFFFAOYSA-N 483.484 3.909 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 12549884 XVYRHMBAVNXARQ-UHFFFAOYSA-N 485.890 3.773 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 12552291 XSOTYUPQIBFHSO-UHFFFAOYSA-N 468.531 3.975 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)C(=O)NC2CCCC2)C2CCCC2)cc1 12640677 VTRHJTKZIUEPPH-QHCPKHFHSA-N 455.599 3.625 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2nnc3n2CCCCC3)cc1OC 12745485 GATDPCMIAJVPKH-UHFFFAOYSA-N 486.576 3.847 0 40 JHAB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CCCCC1 12880661 JHBPFRKUZHNAFV-UHFFFAOYSA-N 476.470 3.775 0 40 JHAB COc1ccc([C@H](CNC(=O)CSc2ccc(Br)cc2)N2CCOCC2)cc1 12882493 AMBKVPVJWUAHBG-FQEVSTJZSA-N 465.413 3.740 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)C[C@@H](C)O1 13374515 OVNSGDQFVLNNSP-GASCZTMLSA-N 469.588 3.765 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c(C)c1 13501601 DENKSZXNZGNSAU-UHFFFAOYSA-N 450.564 3.828 0 40 JHAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)[C@H](CC(C)C)N1C(=O)c3ccccc3C1=O)CC2 13577185 LFNNJEIOTOJYDF-IERDGZPVSA-N 450.535 3.860 0 40 JHAB biogenic O=C1N/C(=C/c2cc(Br)cc(I)c2O)C(=O)N1c1ccccc1 16488344 PQBAQCIFHNQIPX-NTUHNPAUSA-N 485.075 3.857 0 40 JHAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 16741929 LBSCUNWHCGIPNB-HSZRJFAPSA-N 480.561 3.933 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 17702354 JVVZXPXUDKKEAJ-OAQYLSRUSA-N 469.563 3.656 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1Cc1ccccc1 19526631 JFCSPIHBSAHXQB-AREMUKBSSA-N 494.555 3.903 0 40 JHAB Cc1c(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c2ccccc2n1C 19804436 HTZRJPKONXZYJW-UHFFFAOYSA-N 461.591 3.875 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 20108052 ROBZDMTWYHPRBA-OAQYLSRUSA-N 460.914 3.752 0 40 JHAB COc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)c1OC 20610008 QLHKCUPUSNNEPE-UHFFFAOYSA-N 474.561 3.852 0 40 JHAB biogenic CSc1ncc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)n1-c1ccccc1 21707455 GWKHGPVDGADFOL-UHFFFAOYSA-N 482.631 3.972 0 40 JHAB NC(=O)CCn1c(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)nnc1C1CC1 22407497 HGRKFQQJKKRVRR-UHFFFAOYSA-N 496.662 3.692 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697737 OOIPCXWALPDIDO-VWLOTQADSA-N 469.532 3.699 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCN(C(=O)c2ccoc2)CC1 22900703 GNMYXHMRUCKIHS-UHFFFAOYSA-N 468.579 3.633 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22930435 QDYCAAYWBHYHTF-KXBFYZLASA-N 474.955 3.610 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc4c5c([nH]c34)CCCC5)CC2)cc1 24749205 CGRHMONUDYNHIB-UHFFFAOYSA-N 467.591 3.638 0 40 JHAB O=C(NC1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 28050460 URCKFQNDFBNBED-UHFFFAOYSA-N 453.914 3.707 0 40 JHAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc21 29796813 GELGHNWSNVWJIP-FQEVSTJZSA-N 475.522 3.812 0 40 JHAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c1 31065136 UETFYRZQTTUDFP-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB COc1cccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCN2CCOCC2)c1 32622234 ZQANGHUCGXSHBZ-DEOSSOPVSA-N 462.546 3.686 0 40 JHAB Cc1nc2ccc(C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)cc2nc1C 32808584 PWNHONJRHYBUOD-UHFFFAOYSA-N 450.564 3.624 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 33325886 WUQUBXDBMZWFRJ-NRFANRHFSA-N 466.563 3.737 0 40 JHAB COc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc(=O)oc2c1 33652644 LLUVTWXQYBIJPV-UHFFFAOYSA-N 479.510 3.637 0 40 JHAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(ccc5ccccc54)s3)c2)CC1 36275310 XACPBYWAWDMZMI-UHFFFAOYSA-N 466.588 3.638 0 40 JHAB CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 36772013 LZUSJBBASHTYQC-UHFFFAOYSA-N 481.961 3.975 0 40 JHAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(C)c1Cl 40913284 CYHFXJRXCDHQEW-HNNXBMFYSA-N 460.943 3.954 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c(Sc3ccc(C)cc3C)nccn2c1=O 49009076 ZWQARSIJFOZXSQ-UHFFFAOYSA-N 469.954 3.960 0 40 JHAB CCCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 57680217 CVLJCBJIGSVTKU-NBCVKUGOSA-N 480.536 3.971 0 40 JHAB CCOc1ccc(-c2nc(CS(=O)(=O)CCCc3nnnn3-c3ccccc3)cs2)cc1 58161738 SEAVYUYAGLOBJX-UHFFFAOYSA-N 469.592 3.732 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67204996 YOXPVTQVDMNBRK-DEOSSOPVSA-N 483.012 3.950 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)cc1 67262297 CAXYRTHKEFFWSB-UHFFFAOYSA-N 497.599 3.721 0 40 JHAB CCOc1ccc(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)cc1 102086447 SJQWNFZUAYQVHY-UNVPUSBVSA-N 456.542 3.688 0 40 JHAB COc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 223184614 VZEKXAHUHXWKLI-UHFFFAOYSA-N 474.623 3.560 0 40 JHAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223194490 KEQOMJJLQYNLQO-DNQXCXABSA-N 465.598 3.706 0 40 JHAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c2ccccc2O1 223222131 QMLWIMZJBMRCHP-SFHVURJKSA-N 472.563 3.710 0 40 JHAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1 223480192 UACMVFQZJXZJOV-UHFFFAOYSA-N 458.967 3.868 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223599039 VYBFBGWSRIERKU-UHFFFAOYSA-N 486.565 3.842 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 223617501 VABLKPIEJAKDGL-HSZRJFAPSA-N 472.582 3.813 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223629736 ALLDAELRXZPAPP-QGZVFWFLSA-N 488.591 3.688 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 223631985 OHBQLWDDTVXSHS-MRXNPFEDSA-N 480.346 3.532 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223761330 BFTZDTHOBVKNIW-GOSISDBHSA-N 494.057 3.783 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(C)c(Cl)c3)S(C)(=O)=O)s2)cc1 224015707 HMHCRDOHLNQWIK-ZDUSSCGKSA-N 480.999 3.969 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1NS(C)(=O)=O 225477612 WQZAVAKZIQOHLU-VXKWHMMOSA-N 485.635 3.594 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c3)CC2=O)c1 226402661 CZOBSWUTGMTUCH-HMDZOYOFSA-N 472.541 3.964 0 40 JHAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(N)=O 239433603 YCFCMPUJZHWFAP-XHPANXIASA-N 679.859 3.849 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccnc3)c3sc(=O)[nH]c3S[C@H]12 245241477 FLRWDHRYZCZMLF-ZXVGSPHGSA-N 479.558 3.648 0 40 JHAB NC(=O)CC1(COc2ccccc2)CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 257282368 OTMGCVRFNFUOIM-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CNC(=O)c3ccccc3)C2)n1 257301989 SAXCAXWMHRRXIE-HXUWFJFHSA-N 477.996 3.999 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260887591 COCNUTHCRXYXIT-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1 408582914 FVYGFZRSTZRYPH-UHFFFAOYSA-N 462.568 3.739 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408643739 RLMDHOFDUZALBI-FCEUIQTBSA-N 460.530 3.629 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408659329 KTMGULWTVQTDIG-STZQEDGTSA-N 460.530 3.942 0 40 JHAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)ccc1Cl 408701499 YYLXZMOFPRORGW-UHFFFAOYSA-N 480.970 3.808 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)cc1 409089050 HBFWALUWJZCCIN-OWXSRONMSA-N 497.576 3.588 0 40 JHAB CCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 409101934 XDQWHDULKDMPMS-WTKPLQERSA-N 454.083 3.816 0 40 JHAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 524733411 PKEFZGMXZUYPTE-OALUTQOASA-N 450.926 3.846 0 40 JHAB CN1C(=O)[C@]2(CCCN(C(=O)c3cc(-c4ccc(F)cc4)no3)C2)C[C@@H](O)[C@@H]1c1ccccc1 2037873516 SGPHXCFRWPTJPF-VIICAESSSA-N 463.509 3.667 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 842912 PXFNDJTZMNCQRG-PAIGMYNKSA-N 479.532 3.922 0 40 JHAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1 906593 OBMOBEFXKANLNY-UHFFFAOYSA-N 483.638 3.802 0 40 JHAB COc1ccccc1NC(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 1335868 YBCCMODDFHHBDN-GOSISDBHSA-N 465.506 3.521 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C)cc2)cc1OC 1441277 VSAFJVVYQJLSNT-QFIPXVFZSA-N 466.559 3.767 0 40 JHAB biogenic,in-vitro COc1ccc(C(=O)N2C=NN(C)[C@@]23SC(C(C)=O)=NN3c2ccc(Br)cc2)cc1 3617614 VJYSFIGZUKOMAU-HXUWFJFHSA-N 488.367 3.556 0 40 JHAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(F)c1 4109699 USCPAMXKHXPOQP-UHFFFAOYSA-N 452.511 3.508 0 40 JHAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3c(F)cccc3F)nc1[C@H]2CC(=O)O 4222412 XVTJOVUNELDWDL-BVJIPAKMSA-N 480.533 3.564 0 40 JHAB biogenic,in-vitro Cc1cc(C)n(-c2nc(SCC(=O)NC[C@H]3CCCO3)c3c4c(sc3n2)CCCC4)n1 4295392 FUYYMIVETKPGIT-OAHLLOKOSA-N 457.625 3.760 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 6014845 JOWIRHCOTLXMSE-UHFFFAOYSA-N 490.537 3.851 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1 8607055 NDBPEMSGXGMQHG-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1)C(=O)OC 8879109 BVHJJZNULBCISI-XRJVTAMDSA-N 470.566 3.957 0 40 JHAB biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1 9034131 FZLIZYGYMROLAK-VBKZILBWSA-N 464.396 3.521 0 40 JHAB biogenic O=C(c1ccco1)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)CC1 9071400 SSKVMTVINOCKHS-UHFFFAOYSA-N 470.529 3.702 0 40 JHAB Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 9209558 XWAIYDGUZKUVBC-UHFFFAOYSA-N 497.386 3.925 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1F 9302531 NXHKVPCUYOARSA-STQMWFEESA-N 462.576 3.812 0 40 JHAB Cc1ccc(-n2c(C)nnc2SCC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 9379327 UZWVYGFKOMRCFB-UHFFFAOYSA-N 463.607 3.919 0 40 JHAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 9492504 XCZNADQDHYKQHY-UHFFFAOYSA-N 493.988 3.755 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9514413 GWYWBARGQGXRSY-UHFFFAOYSA-N 450.516 3.852 0 40 JHAB COc1ccccc1N([C@H](C)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1 9634717 RWTYHSBSCAGGSZ-CQSZACIVSA-N 460.533 3.708 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9640400 QXBQKFGRKJGSHJ-UHFFFAOYSA-N 463.603 3.691 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc12 9713793 NXYREBIIYNZSER-UHFFFAOYSA-N 490.607 3.743 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)sc2c1CCCC2 9763460 HUXYDRVLGGORML-OAHLLOKOSA-N 494.635 3.996 0 40 JHAB Cc1cc(N2CCN(CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)CC2)nc(C(C)C)n1 9781865 YGNPOVHJHJSNMV-MHZLTWQESA-N 472.593 3.608 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4sccc4C3)ccc2OC)c(OC)c1 9896672 GYGFHNAQYGSRGI-UHFFFAOYSA-N 488.587 3.773 0 40 JHAB COc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O 10130174 YJQVPSNCRZSAEN-PKTZIBPZSA-N 491.496 3.786 0 40 JHAB COc1ccc(S(=O)(=O)Oc2cc(C)nn2-c2cc(Cl)ccc2Cl)cc1C(=O)O 11691515 ASKSDDCPSCFKQF-UHFFFAOYSA-N 457.291 3.962 0 40 JHAB CCOc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 12293342 AYSAXXRXSKNUFC-UHFFFAOYSA-N 458.536 3.832 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(C)c(F)c2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415304 VKABVAAITRBTGK-UHFFFAOYSA-N 482.497 3.719 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccccc4F)c3N)n2)cc1OC 12415432 CRQSIQPPQCNDAW-UHFFFAOYSA-N 484.513 3.699 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccncc3)c2)cc1Br 12631248 HANKWHDGMFYIFX-UHFFFAOYSA-N 462.325 3.906 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)C[C@@H]4Sc5ccc(Cl)cc5NC4=O)CC3)n2)cc1 12769559 ISXAHNLBDDLDIW-FQEVSTJZSA-N 498.008 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1cccc(Cl)c1 12786319 KVPBWOQDUUIRCQ-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB CSc1ccc(CN(C)C(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12791397 BWPOUQVRUXUCAV-UHFFFAOYSA-N 454.592 3.733 0 40 JHAB O=C(CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1)N1CCCC1 12860534 VPNWSGGSXJSIDI-UHFFFAOYSA-N 477.996 3.573 0 40 JHAB O=C(N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C1(c2ccccc2)CCC1 12875233 NTOKCANCTKIGHX-UHFFFAOYSA-N 452.498 3.660 0 40 JHAB C/C=C/c1ccc(OC[C@@H](O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c(OC)c1 12947951 YHOXKGOMRQTPGQ-PABBZOGXSA-N 497.617 3.733 0 40 JHAB COc1ccc(CCN(C)C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1OC 13002114 PHDXFMOIRXHVBJ-UHFFFAOYSA-N 475.467 3.892 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)nn1-c1ccccc1C(F)(F)F 13015351 PVCZZUZLMQGGSQ-LJQANCHMSA-N 462.447 3.732 0 40 JHAB COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1 13027516 MLRJHCDHWGBGFG-UHFFFAOYSA-N 466.582 3.677 0 40 JHAB CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 13072435 MDNMPYUSHUTNIG-UHFFFAOYSA-N 472.611 3.898 0 40 JHAB CCCCn1c(CCC(=O)NCc2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13097624 QVTUSSRTNYCGHZ-UHFFFAOYSA-N 468.623 3.870 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)N2CCOCC2)cc1 13112911 GJBBYFDREKIAJH-XMMPIXPASA-N 463.582 3.702 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 13164360 XQDANLWJUINDMT-UHFFFAOYSA-N 489.391 3.852 0 40 JHAB CCC[C@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13499361 KTDUMCQRFJBCIW-XMMPIXPASA-N 494.571 3.852 0 40 JHAB CCC[C@@H](C(=O)NC(C)(C)CC)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502771 RNIRPRGTEXCMJY-FQEVSTJZSA-N 479.668 3.529 0 40 JHAB COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)c1OC 15391366 RNUTXLQOPHMXNQ-UHFFFAOYSA-N 451.548 3.675 0 40 JHAB Cc1cccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2cc(C)cc(C)c2)C(=O)CS3(=O)=O)c1 15728278 ZHKNKQASSLCJFM-SANMLTNESA-N 460.555 3.773 0 40 JHAB CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16742221 QYSNCTVTHQKNRC-DEOSSOPVSA-N 462.546 3.768 0 40 JHAB CCOc1cc([C@H]2NC(=N)Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1ccccc1 18053661 ZZXBAXUHWVEARG-QHCPKHFHSA-N 456.506 3.949 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19940342 UDNDAOQNLZOJDW-AREMUKBSSA-N 499.619 3.940 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1OC 20005837 CTYZAHTZKHBDBD-FQEVSTJZSA-N 476.501 3.510 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1 20019803 HHJIKAZRXOYJEW-UHFFFAOYSA-N 464.465 3.942 0 40 JHAB Cc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20141874 BZFLBBSIFUXTDF-RUZDIDTESA-N 488.617 3.727 0 40 JHAB C[C@@H](NC(=O)c1cnccc1C(=O)NCc1ccccc1Cl)C(=O)NCc1ccccc1Cl 20745250 ZNTHXJWBDURSNN-OAHLLOKOSA-N 485.371 3.753 0 40 JHAB NS(=O)(=O)c1ccc(CCn2c(SCc3cccc(F)c3)nc3ccccc3c2=O)cc1 21241086 LGKWVCGRDOYHNV-UHFFFAOYSA-N 469.563 3.718 0 40 JHAB CCCOc1c(Br)cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)cc1OC 21603052 AQCOBWHFUWDZMD-SNVBAGLBSA-N 485.356 3.591 0 40 JHAB CCOc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OCC 22458693 LSUWEHKXVWSIIC-IBGZPJMESA-N 495.041 3.897 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)c1 22907989 WZFWZFTYPYHSNC-HXUWFJFHSA-N 458.605 3.843 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C[C@@H](O)COC(c3ccccc3)c3ccccc3)CC2)cc1 22933406 ZMBGPTIHAIPPON-HHHXNRCGSA-N 473.617 3.718 0 40 JHAB CCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)cc(C(=O)OCC)c1 25393203 IDUIPBUJOJPFIR-UHFFFAOYSA-N 471.506 3.870 0 40 JHAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)n1 28225184 IORDGKHECXGOMV-UHFFFAOYSA-N 456.568 3.958 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)Nc4cccc(F)c4)CC3)nc2s1 32996133 JCSGAIOCAGMOPM-UHFFFAOYSA-N 464.526 3.620 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c1 33087706 YVSVGYJCXKIODP-UHFFFAOYSA-N 485.631 3.912 0 40 JHAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3C)n2C)C(C)C)cc1 35362800 MJVKMIYQUZPVBP-NRFANRHFSA-N 467.595 3.990 0 40 JHAB O=C(Nc1ccc2c([C@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c[nH]c2c1)c1ccccc1 36358364 HOXONWNCRGFUKA-AREMUKBSSA-N 483.572 3.801 0 40 JHAB COC(=O)c1ccc(Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1 36685856 FZKHKFKCPGOIEV-UHFFFAOYSA-N 450.520 3.938 0 40 JHAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)c2)cc1 38751990 XQIDBCNGMHXHPB-UHFFFAOYSA-N 476.554 3.998 0 40 JHAB COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)c1cc(-c2cc(C)sc2C)nc2onc(C)c12 40024895 LEUYMGBUKUSXFJ-SFHVURJKSA-N 473.551 3.737 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)CC(=O)N2 40400152 TUQAVRYUCIVHFC-NSHDSACASA-N 474.304 3.893 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)[C@H]1c1ccc(OC)cc1 49590331 OTPLFNAVNUNNNI-ILBGXUMGSA-N 478.593 3.761 0 40 JHAB O=C(CN1CCCC[C@@H]1[C@@H](O)c1ccccc1)Nc1ccc(I)cc1 58174240 JXRRIUVJRZTADX-QUCCMNQESA-N 450.320 3.818 0 40 JHAB Cc1cc(S(N)(=O)=O)cc(NC(=O)c2oc3ccccc3c2CSc2nccn2C)c1C 58201796 XVIPFZNKCVJNDE-UHFFFAOYSA-N 470.576 3.975 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)c(OC)c1 59294133 PBQBRWAXCLVYTQ-UHFFFAOYSA-N 455.492 3.685 0 40 JHAB O=S(=O)(Nc1cnn(Cc2cccnc2)c1)c1cc(Br)ccc1Br 62606406 OWLDKBIBHZRAKE-UHFFFAOYSA-N 472.162 3.652 0 40 JHAB CC[C@]1(c2ccc(NC(=O)c3nn(-c4ccc(F)c(F)c4)c4c3CCC4)cc2)CCC(=O)NC1=O 62625814 CDEQRMIUVFFFJV-AREMUKBSSA-N 478.499 3.976 0 40 JHAB Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(-c3ccccc3)c(=O)c2[nH]1 67236837 WXNXEFCVRLHXOM-UHFFFAOYSA-N 477.565 3.602 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cccc(C)c5)CC4)ccn3n2)cc1 67262501 PAQHJASZHRBGQG-UHFFFAOYSA-N 485.588 3.609 0 40 JHAB CCc1ccc(NC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 67338237 JULXOKHUZGJDEQ-UHFFFAOYSA-N 495.649 3.845 0 40 JHAB COC(=O)c1nc(NC(=O)Cc2c(C)c3ccc(OC)c(OC)c3oc2=O)sc1C(C)C 72400888 DJRWDZAXDGLCQH-UHFFFAOYSA-N 460.508 3.666 0 40 JHAB CCC(CC)NC(=O)CSc1nnc2n(-c3cc(C)ccc3OC)c(=O)c3ccccc3n12 89943177 WFDXHDBXECQNNA-UHFFFAOYSA-N 465.579 3.747 0 40 JHAB CCOc1ccc([C@@H](N)c2n[nH]c(-c3ccc(I)cc3)n2)cc1OC 95534277 FQVKYOXGGYCSRA-MRXNPFEDSA-N 450.280 3.532 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 102415908 RSNBRYSEIBAYTL-IRXDYDNUSA-N 457.983 3.997 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103523034 RDVLWBORXLQKOC-QUMGSSFMSA-N 493.519 3.659 0 40 JHAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 108113730 IFMFFYHQOGWACP-QGZVFWFLSA-N 469.003 3.690 0 40 JHAB O=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12 170591567 XSZVJNIRTFTTED-DSYNPFFXSA-N 452.510 3.687 0 40 JHAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222774480 AUHMOZIBADLLMA-IBGZPJMESA-N 463.578 3.703 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223043186 VCLUDUBHZAYROG-QHCPKHFHSA-N 487.666 3.612 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-c1nccs1 223172284 HVGUCQPUNGIITK-VXKWHMMOSA-N 482.679 3.640 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-c1cccnc1 223173928 AKGRGLQRIWDSHB-DQEYMECFSA-N 476.650 3.579 0 40 JHAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(OC)cc(OC)c1 223441230 VFKZHSQOYNAOER-SANMLTNESA-N 494.563 3.998 0 40 JHAB CN(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc2ccccc2c1 223649082 NIHKDLYBHUVICG-UHFFFAOYSA-N 454.592 3.953 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223668457 SWHLRBWNTGSOLD-LEWJYISDSA-N 451.504 3.575 0 40 JHAB C[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccc(S(C)(=O)=O)cc1 223894968 MVKOJTYRDAXNNI-OAHLLOKOSA-N 452.979 3.972 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)s1)c1ccccc1 224074685 UFGMMKXJVRXSST-UHFFFAOYSA-N 487.003 3.795 0 40 JHAB CCc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3CC)S(C)(=O)=O)cc1 225118445 SRFBINBFEWQLMT-UHFFFAOYSA-N 461.609 3.830 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225122282 GAAZVDMZGHITQJ-DSNGMDLFSA-N 493.648 3.892 0 40 JHAB C[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(F)c1)S(C)(=O)=O 225798604 TTXSNUWFLJWJGP-CYBMUJFWSA-N 466.585 3.763 0 40 JHAB C[C@H]1Cc2ccccc2N1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225858363 CIOGAIFXAXISTD-AWEZNQCLSA-N 492.026 3.563 0 40 JHAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 226013886 OCWSHWMTRAKNLP-UHFFFAOYSA-N 453.955 3.908 0 40 JHAB Cc1ccc(Oc2ncccc2C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3)C2)cn1 257201025 AFVUSWUFLGIBOX-BKMJKUGQSA-N 460.509 3.995 0 40 JHAB CN1CCN(c2cc(C(=O)N3CCC[C@@H](c4n[nH]cc4-c4ccc(Cl)cc4)C3)ccn2)CC1 257262266 LKSYXBSFJNDFED-HXUWFJFHSA-N 465.001 3.897 0 40 JHAB O=C1CCC[C@H]2[C@@H](C[C@@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(Br)cc2)N1 257296067 RBBZEXZZYLLASG-QYZOEREBSA-N 467.360 3.761 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCC2(CC1)C[C@@H](Cc1ccccc1)N(C)C2=O 257335416 YKBMZJMZBSEFFI-OAQYLSRUSA-N 474.561 3.653 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 261009245 TWUWBWLYBWEYTG-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@@H]21 408656549 FITIUAFUDIYBPA-YWASFDNLSA-N 464.905 3.837 0 40 JHAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1 409022430 NRMFXWKLFHGBOX-FQWPPLDYSA-N 480.561 3.726 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(OC)c2)C1=O 409340993 BUCMNYVLMBIUNZ-CXUHLZMHSA-N 493.335 3.847 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ncc(C)s3)[C@@H]21 604418937 RTEIATSYKSUPSG-OAQYLSRUSA-N 478.530 3.612 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(CC(C)C)no3)CCO2)C1=O 643557725 VUVYBUJAWUOJSY-HHHXNRCGSA-N 483.609 3.738 0 40 JHAB COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 927633 YKCNIVFLKXYNJW-UHFFFAOYSA-N 472.574 3.835 0 40 JHAB O=C(N[C@@H]1CCc2cccc3c2N(C1=O)[C@@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21 2568209 NHNOPJNRVODSCV-DNQXCXABSA-N 468.509 3.882 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc1 2690366 UFSXSBMRVWIRFI-UHFFFAOYSA-N 462.527 3.790 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc21 3449332 IGTBTXLXYQWTFF-UHFFFAOYSA-N 468.506 3.681 0 40 JHAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)c(Cl)c1 3588243 CEEKQLBCXYMALN-UHFFFAOYSA-N 456.395 3.848 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)c(C)c3)CC2)cc1 3611612 MFJZCJDPDFFNTD-UHFFFAOYSA-N 467.385 3.806 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4400365 IHRXQJHMTXGGII-JTSKRJEESA-N 469.611 3.547 0 40 JHAB CCO[C@@]1(C)O[C@@H]2[C@H](O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)O1 5372755 ROLYREVEODSZNZ-WAKZHNDOSA-N 492.568 3.567 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3cccs3)c2=O)=N1 6244094 VPHNCCIZNNUSOH-VOSMRYOYSA-N 498.626 3.657 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(N2CCOCC2)cc1 8720932 YXLAUCPDSYYZKK-XMMPIXPASA-N 499.658 3.715 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cc2ccccc2[nH]c1=O 8725711 CNZOCDDKBUUTBN-UHFFFAOYSA-N 491.525 3.743 0 40 JHAB Cc1ccnc(-n2c(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)c1 8779787 JSBIQDZSCQLFAY-MRXNPFEDSA-N 474.542 3.980 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 8837112 YMYUVJAFLBWSGT-YWFITGJYSA-N 456.926 3.591 0 40 JHAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 8860973 HOGGBROTHZNRHF-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N(CCc1ccccc1)Cc1cccs1 9057903 BOXSCWVBDUNDAO-SANMLTNESA-N 459.571 3.713 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1OC 9199624 HASJNNNMEVWBTO-ZDUSSCGKSA-N 458.927 3.982 0 40 JHAB CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCc1nnc(-c2ccccc2)o1 9263323 IPNPNWWEYNLVRS-UHFFFAOYSA-N 450.524 3.830 0 40 JHAB COc1ccc(Nc2nc(N3CCN(c4ncccn4)CC3)nc3c2C(=O)CC(C)(C)C3)cc1 9303769 LNHHLYIUSPYMHR-UHFFFAOYSA-N 459.554 3.501 0 40 JHAB O=C(COc1cc(Cl)c(Cl)cc1Cl)N(Cc1cccnc1)[C@H]1CCS(=O)(=O)C1 9322033 XKNUYGDBUSJGCN-ZDUSSCGKSA-N 463.770 3.637 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9417534 MQUJZBYFNYONAH-UHFFFAOYSA-N 460.534 3.835 0 40 JHAB O=C(CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCC(c2nc3ccccc3s2)CC1 9460293 CYERGTQINVCQAX-UHFFFAOYSA-N 469.632 3.860 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9508750 YGXMAMZTKJAZTN-UHFFFAOYSA-N 479.537 3.915 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9632395 KMXPURKXBWYVCG-UHFFFAOYSA-N 465.579 3.708 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1S(=O)(=O)N1CCCCC1 9714307 IKSQQCTYWFDHBV-UHFFFAOYSA-N 494.620 3.712 0 40 JHAB O=C(COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)cc1)N1CCOCC1 9781660 IMOTZGNMCVOEED-QHCPKHFHSA-N 475.570 3.977 0 40 JHAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 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CCN1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)c(C)c2)CC1 12597852 LBOAVGBFVQNJSX-FQEVSTJZSA-N 455.002 3.778 0 40 JHAB Cc1ccc(C(=O)N[C@H](c2cccc(F)c2)c2nccn2C)cc1S(=O)(=O)N1CCCCC1 12627468 GSSOTVJGGLIFFM-JOCHJYFZSA-N 470.570 3.562 0 40 JHAB CN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1C1CCCCC1 12732877 SNRNKRWNYJJXBW-UHFFFAOYSA-N 454.394 3.570 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4)o3)CC2)cc1 12769129 KIUQYTVVTYKFIU-UHFFFAOYSA-N 467.591 3.931 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1OC 12814625 CPGURRXOGHNBFA-UHFFFAOYSA-N 474.561 3.687 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(CCOC)C(=O)Cn1nnc2ccccc21 13032693 BEMOSRSLGAUYMY-VWLOTQADSA-N 488.592 3.501 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 13112903 TYJMLDSEKZODRE-UHFFFAOYSA-N 477.586 3.988 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 13121553 ZHOFLUZAOVWZKV-UHFFFAOYSA-N 487.585 3.910 0 40 JHAB O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)N1CCN(c2ncccn2)CC1 13128322 ZFPSITZSAVVUNT-UHFFFAOYSA-N 484.029 3.945 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 13532989 SULUZUSFPXYHJE-FQEVSTJZSA-N 476.360 3.624 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 13632378 ASOAPCOGVILGBD-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 14013422 DUDHTJGCBITIKE-CALCHBBNSA-N 453.491 3.623 0 40 JHAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1Br 14796524 PQOPLOAUQGNGRU-AWEZNQCLSA-N 455.349 3.936 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSc1c(Cl)cccc1Cl)c1ccc(F)cc1 16248299 AZTZSOUBVYYLNK-UHFFFAOYSA-N 451.372 3.807 0 40 JHAB Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2cc1C 17025705 HPLPKCMXYMBAJQ-HZPDHXFCSA-N 459.593 3.963 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@@H]3C2=O)c(OC)c1 18190531 IZBSEGMHAFWCSX-MUUJNTARSA-N 455.510 3.635 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1OC 20019769 BLNHSBOUOCWBIV-IBGZPJMESA-N 498.601 3.781 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O)c1ccc(OC)cc1 20455919 CFRSSSYGIFZEQF-LJQANCHMSA-N 469.401 3.800 0 40 JHAB Cc1ccc2c(COC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1C 23046680 CPGVZTLEUGVFFG-UHFFFAOYSA-N 461.511 3.693 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)c4c[nH]c(=S)n4-c4ccc(F)cc4)CC3)n2)cc1 24529110 AZWLTSRSOKYMSK-UHFFFAOYSA-N 494.552 3.691 0 40 JHAB COc1ccc(OC)c(N2C(SCc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640956 PHBCEXVFIPUVSV-AEFFLSMTSA-N 452.985 3.632 0 40 JHAB COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)ccc1OCC(=O)N1CCOCC1 32678721 MEFAPMXGZGXGHC-UHFFFAOYSA-N 486.528 3.728 0 40 JHAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 32815216 GOCGNECNZCYWQY-GOSISDBHSA-N 491.418 3.579 0 40 JHAB CCOc1ccccc1-c1noc(CSc2nc3cc4c(cc3c(=O)n2CCCOC)OCO4)n1 33279808 WCCYCCVHQZBEQM-UHFFFAOYSA-N 496.545 3.903 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(C)ccc5C)nc34)n2)cc1 33301215 OGWZHGLWSZRCPT-UHFFFAOYSA-N 454.490 3.777 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3cccnc3)CC1)cn2Cc1ccccc1 36358814 IWAAEQKRRTWYLM-SANMLTNESA-N 484.556 3.726 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)CC2)cc1 57316583 LVWXVHOSIQHGQC-UHFFFAOYSA-N 492.576 3.924 0 40 JHAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CC(C)C)cc(OC)c1OC 57426281 HUZUSHXRXCKFCA-UHFFFAOYSA-N 463.581 3.871 0 40 JHAB Cc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57642983 KMLHMRXERQRPOD-DEOSSOPVSA-N 472.593 3.821 0 40 JHAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 58163359 QKCROBOPSKKCMV-LJQANCHMSA-N 467.566 3.826 0 40 JHAB Fc1ccc(Nc2nc3nonc3nc2NNc2nc3nonc3nc2Nc2ccc(F)cc2)cc1 59597020 MOXSNRXEAHCXTA-UHFFFAOYSA-N 490.394 3.543 0 40 JHAB CCn1c(COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 101750955 JQMXEKKPKGRQFM-MTPGRUBUSA-N 480.030 3.928 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2nc3ccccc3s2)N1CCN1CCOCC1 223130332 IGALUBFJHHRXDD-DHIUTWEWSA-N 490.658 3.787 0 40 JHAB Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1C 223394158 VFPOQBCYZLHTHT-CQSZACIVSA-N 480.999 3.806 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223675311 IZDDCKZKHJSPTH-FCHUYYIVSA-N 465.531 3.664 0 40 JHAB C[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 223693093 QBLSRZSYGDPOTO-INIZCTEOSA-N 453.004 3.987 0 40 JHAB CSc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)N1CCC(C)CC1 224325334 LHHGXQVIARIGLU-UHFFFAOYSA-N 450.601 3.941 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224619330 NUCCBYTXBOHQIC-QFIPXVFZSA-N 464.031 3.797 0 40 JHAB Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)Nc1cccc(C)c1C 225250865 NDOTVOHVNFIDTK-HXUWFJFHSA-N 466.559 3.982 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2C)cc1 225255156 FNUHXVMJGTYFHR-LJQANCHMSA-N 452.532 3.674 0 40 JHAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225493789 QKZOEUUSAWLORE-UHFFFAOYSA-N 492.960 3.588 0 40 JHAB CCOC(=O)[C@]1(C)N[C@H](c2ccc(C(C)C)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 245230534 UEEXJQRKSQZHIF-UXGLMHHASA-N 450.535 3.591 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)COc3cccc(N(C)C)c3)n2)nc1 257210202 BTQFLFRRWFLYRD-HSZRJFAPSA-N 459.550 3.846 0 40 JHAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccc3c(c2)OCCCO3)cc1 257236238 HBIAJGJOUQZYGN-DDZLNHKNSA-N 479.577 3.669 0 40 JHAB CC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccccc1)CN2C(=O)c1ccc(OCCN2CCCC2)cc1 257287214 POZOTNUULJETML-ZONZVBGPSA-N 461.606 3.638 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260993574 QKJILDMJKXHCII-GMAHTHKFSA-N 487.666 3.526 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCc1cccnc1 408559565 MMZCMMMMJYYUMZ-UHFFFAOYSA-N 466.346 3.884 0 40 JHAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408601009 DLACEBCUGPFNRA-GFCCVEGCSA-N 480.892 3.690 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408638057 AWUFFXGUVUFCTL-WYUJSJBZSA-N 482.536 3.511 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)c1 408655997 FANKGWOZCGRFCG-ITEAAPOESA-N 462.502 3.610 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408949904 SQIDBDZHXMXOFB-JYWRCUDFSA-N 489.380 3.724 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409063690 AZXYMYHXLMORJS-NGTVUAHZSA-O 452.893 3.504 0 40 JHAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)C2CN(C(=O)C(C)C)C2)Cc2ccccc21 2037912862 ZOYDIEWQVFQACE-UHFFFAOYSA-N 498.712 3.870 0 40 JHAB COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 912427 VFPORSKGGLHBIP-AREMUKBSSA-N 494.555 3.732 0 40 JHAB CC[C@H](C)NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 920276 QZIPLSRBIZDWGP-HNNXBMFYSA-N 481.574 3.703 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)cc1OC 929637 RBZMYXFXVGFQSG-AWEZNQCLSA-N 497.646 3.932 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 1363542 YDHXYMFLSDHGCI-HNNXBMFYSA-N 461.927 3.730 0 40 JHAB COc1cc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4Cl)C3)n2)cc(OC)c1OC 1364046 JFPLZZYILMPKEE-CQSZACIVSA-N 493.969 3.984 0 40 JHAB COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1nc2c(C)cccc2s1)C(F)(F)F 2050318 DNAFPCXVJBJUHZ-LJQANCHMSA-N 453.442 3.887 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1C 2096698 JRPNNSNRNQNOMT-NRFANRHFSA-N 462.502 3.644 0 40 JHAB biogenic Cc1c(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2125112 GLDJVJZHWUUVDR-FQEVSTJZSA-N 469.921 3.825 0 40 JHAB biogenic COc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCO)cc(Br)c1O 2349898 JJSDFQSVNILAKJ-QGZVFWFLSA-N 494.725 3.769 0 40 JHAB Cc1ccc(N(CCC(=O)NCCc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 3398742 MEIBKGMBPNDDTL-UHFFFAOYSA-N 480.586 3.711 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c(C)n1C 3533122 DEUVZMPYPLFLMM-KRWDZBQOSA-N 466.559 3.822 0 40 JHAB CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 6601275 ZZTRITWDULKFOM-FQEVSTJZSA-N 495.605 3.526 0 40 JHAB COc1cc(CN(C(=O)c2oc3ccccc3c2C)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8612563 ZVFRMMOTDFFQCR-KRWDZBQOSA-N 473.547 3.597 0 40 JHAB COc1ccccc1NC(=O)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 8625897 DXLNRQSUOOCELN-SFHVURJKSA-N 467.522 3.767 0 40 JHAB O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2 8672228 DSZSSIUFBNRAQJ-UHFFFAOYSA-N 489.763 3.766 0 40 JHAB COc1ccccc1N(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(Cl)c1 8708695 MKVCLJIQVHDBCE-UHFFFAOYSA-N 450.969 3.922 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCc1ccccc1 8791774 OZIFLWWWHOHAHU-PEGZGNFISA-N 479.646 3.925 0 40 JHAB biogenic Cc1c(-c2ccccc2)sc(NC(=O)CSc2nc(C3CC3)n[nH]2)c1C(=O)N1CCOCC1 8852022 BHDXSCUFAVEEEF-UHFFFAOYSA-N 483.619 3.922 0 40 JHAB O=C1[C@H]2C3C=CC([C@@H]4C(=O)N(c5ccccc5Cl)C(=O)[C@H]34)[C@H]2C(=O)N1c1ccccc1Cl 9057557 RCHOPRLASICRFS-JMJHZJQUSA-N 467.308 3.721 0 40 JHAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc(OC)cc3)c2=O)cc1 9116578 PRKGGTIDCIHNPJ-UHFFFAOYSA-N 485.496 3.614 0 40 JHAB O=C(CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccc(Br)cc1 9118365 OGRFKFBGKSKYOA-UHFFFAOYSA-N 488.407 3.993 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9139815 XRCMGXSHSGQGQU-UHFFFAOYSA-N 492.576 3.759 0 40 JHAB CCOc1cc(Br)c(CSCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1OCC 9245615 CHJIIAYNEUVPTB-OAHLLOKOSA-N 494.473 3.515 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CCCCC2 9283821 IHLSAYJAUVPSFQ-OAHLLOKOSA-N 464.609 3.760 0 40 JHAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 9327674 QEGNIRTZOKLFFE-UHFFFAOYSA-N 471.970 3.815 0 40 JHAB CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 9391039 USPPMWGEFRZESE-UHFFFAOYSA-N 483.619 3.630 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 9392297 TVTQHQUOAKODHW-QHCPKHFHSA-N 485.587 3.607 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1ccco1)CC2 9418816 YCURZZRLAAQRSL-RUZDIDTESA-N 463.534 3.660 0 40 JHAB biogenic Cc1c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)n(-c2ccccc2)n1C 9466242 OOCNOBSFMHBTQG-SFHVURJKSA-N 452.942 3.629 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccc(F)cc1 9491051 OCHRWSXCZNDXAL-UHFFFAOYSA-N 478.523 3.507 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9510041 ODJLKGVQTYVEBI-UHFFFAOYSA-N 461.547 3.745 0 40 JHAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21 9611021 DPSZDCCTXGMLIS-UHFFFAOYSA-N 479.606 3.698 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)c2)cc1 9725407 QKBRTADKSLXXBK-UHFFFAOYSA-N 487.965 3.908 0 40 JHAB CCOc1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 9739831 BEEAGUOTNOUFIS-UHFFFAOYSA-N 485.587 3.866 0 40 JHAB CCc1ccc([C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)C(C)C)cc1 9758607 MNNQFJTXNXAIMK-DEOSSOPVSA-N 489.638 3.679 0 40 JHAB COCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)oc2ccccc12 9823323 GEXVMFJPTAQKRG-UHFFFAOYSA-N 468.575 3.605 0 40 JHAB COc1cc(/C=C/C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc(OC)c1OC 9829279 UXLXAKKHHXFAIB-VOTSOKGWSA-N 484.530 3.984 0 40 JHAB O=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 9884625 FMORJJHESCAOHY-AATRIKPKSA-N 471.007 3.982 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 10214366 JCGCFEQTKVHAMV-UHFFFAOYSA-N 486.594 3.722 0 40 JHAB CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(F)cc(F)cc2s1 10218195 VQIVAHOUKSQDDD-UHFFFAOYSA-N 467.563 3.723 0 40 JHAB Cc1cccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)c1 10273686 JNVMBMAPXFYNSO-DEOSSOPVSA-N 466.946 3.810 0 40 JHAB C[C@H](OC(=O)c1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11116814 NLAZGSWJCNVEQE-AWEZNQCLSA-N 468.934 3.838 0 40 JHAB CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1 12414609 YNBHOCQAGACPFM-UHFFFAOYSA-N 478.618 3.734 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 12489780 QCOXSHBCCKEPSM-ZJSXRUAMSA-N 495.576 3.687 0 40 JHAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc21 12508434 ULTXDLRMSCYLNE-KRWDZBQOSA-N 463.559 3.887 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(Br)cc2F)c1 12521575 QJWFYVSDKHDVEV-UHFFFAOYSA-N 470.364 3.691 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2c(F)cccc2Cl)N(C)C)cc1S(=O)(=O)NC1CCCC1 12888585 VCOYSRRLOMHGLF-LJQANCHMSA-N 498.020 3.741 0 40 JHAB O=C(CN1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1)Nc1ccccc1Cl 12999642 KWOGGIMKJWPCMY-UHFFFAOYSA-N 456.757 3.809 0 40 JHAB Cc1ccc(-c2n[nH]c(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)c3)n2)cc1 13006749 XAKXDMRWWASGJU-IAGOWNOFSA-N 453.568 3.699 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(CCc1ccccc1)Cc1ccccc1 13114603 WEEMXYDRKVKAPB-UHFFFAOYSA-N 464.587 3.593 0 40 JHAB O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 13149189 UGIPDGAQVRCKGN-UHFFFAOYSA-N 477.410 3.899 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1 13501571 LVBORCTZENNDNR-UHFFFAOYSA-N 464.591 3.871 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3cc(C)ccc3C)CC2)cc1OC 13505082 LOTWFYXZLFVYEU-SANMLTNESA-N 488.592 3.860 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506817 PAPGCXRJOKZWJT-HSZRJFAPSA-N 465.575 3.900 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)nc2sc(C(=O)N3CCOCC3)c(OCCN(C)C)c12 13688770 TWZDEOGLVQNLEV-UHFFFAOYSA-N 460.987 3.733 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)n1 13948207 GZUXHECFVZQUDK-UHFFFAOYSA-N 454.533 3.540 0 40 JHAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 14022535 NHZAWOGTWQMXGQ-NRFANRHFSA-N 454.552 3.999 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2)C1 14109468 RDLQISPALWPSMO-QZTJIDSGSA-N 455.580 3.732 0 40 JHAB COCCNC(=O)c1c(NC(=O)COC(=O)COc2ccc3ccccc3c2)sc2c1CCCC2 14171053 GCNIRJIRRDUMBV-UHFFFAOYSA-N 496.585 3.717 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OCC)c(C)c2)cc1 16638978 LWRUTDKEKYGDLL-UHFFFAOYSA-N 462.568 3.610 0 40 JHAB Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)sc2cc1C 17025709 HPLPKCMXYMBAJQ-IYBDPMFKSA-N 459.593 3.963 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 18244849 TUZCWSSTLFAZAL-LFVIRAHLSA-N 490.556 3.969 0 40 JHAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1 19295331 NYYZAQRVWFFDEK-UHFFFAOYSA-N 461.996 3.539 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)ccc1Cl 20105120 ADCRCVVXCGLGCF-CYBMUJFWSA-N 456.973 3.618 0 40 JHAB COc1ccc(OC)c(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c1 21942485 AKMMFYZWVIVEGO-UHFFFAOYSA-N 485.949 3.753 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1C 22561312 MUQAVVYBKGZYKO-CQSZACIVSA-N 459.547 3.736 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCn3c(=O)n(C)c4ccccc43)cc2)cc1C 23621610 YHXKTAJURMISEW-UHFFFAOYSA-N 478.574 3.786 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccccc2N2CCCC2=O)nnc1[C@H](CC)N(C)C 29769391 HJZIKKCUFQPGQY-SFHVURJKSA-N 458.632 3.949 0 40 JHAB CN1CC(=O)N(c2cccc(NC(=O)Cc3csc(COc4ccc(Cl)cc4)n3)c2)C1=O 32935211 PGCPNRUWPWMUCW-UHFFFAOYSA-N 470.938 3.955 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1 32958120 XBXBZKHAHBMKGN-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccccc3C(=O)NC3CC3)cc2)c1 32972139 JONVMKDOQKDCDI-UHFFFAOYSA-N 459.502 3.857 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCOCC3)cnc3ccc(F)cc23)cc1 33249311 NJLLMAWOEXRXTC-UHFFFAOYSA-N 456.539 3.977 0 40 JHAB Cc1c([C@H]2C[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)[nH]c(=O)[nH]c1=O 34690301 HMQITXZWPXVREB-SDHSZQHLSA-N 484.552 3.571 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H]2CC(O)=Nc3c(-c4ccc(OC)c(OC)c4)cnn32)cc1 35685350 BZIAVJJPWPHJPD-QGZVFWFLSA-N 450.451 3.525 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nnn(C[C@@H]3CCCO3)c1=S)CC2 37224288 IODFQNGWEDPKGK-WMZHIEFXSA-N 467.595 3.610 0 40 JHAB O=C1C[C@@H](c2ccc(OCc3c(F)cccc3Cl)c(Br)c2)N2N=CNC2=N1 38200123 IVFBGNTVSIZHBQ-HNNXBMFYSA-N 451.683 3.997 0 40 JHAB COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2=O)cc1 40066837 WQPXXSKJMLDJED-UONOGXRCSA-N 466.412 3.517 0 40 JHAB COCCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccc(OCCC(=O)O)cc1 40152364 IOZVZCBIYNAVGT-QHCPKHFHSA-N 484.574 3.748 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1 57291966 RQYHPUSKSRGCMB-UHFFFAOYSA-N 476.403 3.662 0 40 JHAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccccc2Cl)c1=O 57493243 OJNQACPMYNVBMH-UHFFFAOYSA-N 457.914 3.631 0 40 JHAB Cc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1NCc1nnc2n(C)c(=O)c3ccccc3n12 58297900 ZCNIKHWVSVVXCP-CALCHBBNSA-N 458.566 3.620 0 40 JHAB COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 64557788 GMQHNMKQVGRABU-FQEVSTJZSA-N 467.474 3.944 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 65133034 ZIKFPSNFTDYEOZ-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67689631 NPFFPQIIHPEXPW-NRFANRHFSA-N 475.376 3.597 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)C[C@H](C)O1 69326046 YHZZJWHWEQJDEJ-IRXDYDNUSA-N 476.554 3.948 0 40 JHAB O=C(Nc1ccc(Br)cn1)c1cccc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1 84374458 QIUXZFNIGMXTNU-UHFFFAOYSA-N 481.306 3.556 0 40 JHAB CCOc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3C(=O)O)C2=O)c1 102767279 MXEXZYNIEJUBQB-RJGXRXQPSA-N 458.470 3.835 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103527662 GIBITXFXFSWMPN-KEZOAJOQSA-N 469.472 3.596 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)ccc1OC 222921042 KREXGMQSIWMJEX-CYBMUJFWSA-N 467.385 3.737 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC)c1ccc2c(c1)CCCC2 223075636 ZAXZXJKDLGLLFD-NRFANRHFSA-N 458.580 3.718 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223181245 QYYIYMAHESYCFA-IBGZPJMESA-N 494.057 3.603 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 223654103 IHUKAVDQEXNMMN-QFIPXVFZSA-N 462.612 3.733 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 224015818 KXEPWAFLXOXLEY-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCOCc2ccccc2)cc1 224062846 VPWRSOVHHWWQHF-UHFFFAOYSA-N 456.539 3.739 0 40 JHAB C[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224823627 PNDQWPWGNIECID-KRWDZBQOSA-N 484.540 3.725 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224861256 ITIRILHSQXJKJN-LJQANCHMSA-N 499.608 3.688 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 225304343 MKUIUZKJXSNPPF-PDGQHHTCSA-N 466.515 3.581 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225462368 DWTSVALIRLFYFC-FQEVSTJZSA-N 481.618 3.548 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1Cl 225522661 CELANCUJTAXYQD-LBPRGKRZSA-N 466.972 3.660 0 40 JHAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225530068 OJIYWMAIOSAECJ-HXUWFJFHSA-N 498.605 3.503 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225571251 DOVKLTLZFCIQCO-IBGZPJMESA-N 494.057 3.683 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260710307 CGFOFLWKTFDRIZ-LJQANCHMSA-N 494.057 3.665 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260937103 IEOCZKLFLVXLOR-VXKWHMMOSA-N 487.666 3.607 0 40 JHAB Cc1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408534498 SQAQVHNBADUYPU-UHFFFAOYSA-N 457.987 3.792 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408637877 APBXHCFXQHHBLD-GDAJUDPFSA-N 458.514 3.655 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408643503 AGTGNLJDVXLPFV-OAHLLOKOSA-N 479.758 3.941 0 40 JHAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@@H]1c1ccccc1 408729712 CDZYDMAEEBEYJO-MTGKDYNDSA-N 483.387 3.670 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)c1 409134357 OIIMUPWRPCXTJU-INIZCTEOSA-N 481.578 3.522 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)c1 409138922 JXNJYLINSKZIDN-MRXNPFEDSA-N 481.578 3.604 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)c(Br)cc1O 409215298 WZTHHKJRNREHFG-VNCYPQDWSA-N 458.330 3.931 0 40 JHAB Cc1ccnn1[C@@H](C)C(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2=O)CC1 643587507 GJYJZWZOIDQMBQ-NRFANRHFSA-N 452.599 3.625 0 40 JHAB CC(c1ccccc1)(c1ccccc1)c1nn2c(C3CCN(S(C)(=O)=O)CC3)nnc2s1 1505838469 XVULMCUIZROFKW-UHFFFAOYSA-N 467.620 3.679 0 40 JHAB CC(C)(C)OC(=O)[C@H]1CCCCN1C(=O)[C@H]1CCN(c2ccccc2Br)C1=O 1558030868 LFDKZHURZYGHLU-RHSMWYFYSA-N 451.361 3.525 0 40 JHAB CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc(I)c1 678312 NSLUUIHAOKVHMV-UHFFFAOYSA-N 459.247 3.698 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 2248443 RAEZFTGJPYYJKF-UHFFFAOYSA-N 496.643 3.837 0 40 JHAB Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1 2356006 CFAZTHJVNVQSIG-UHFFFAOYSA-N 493.589 3.546 0 40 JHAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1ccc(N2CCOCC2)cc1 2640291 GPYCBHNRXJMYNC-OAHLLOKOSA-N 484.647 3.830 0 40 JHAB O=C(N[C@@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 3388608 BDCBCOHUCRSULO-XMMPIXPASA-N 483.634 3.505 0 40 JHAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 3558286 QVSDGCTXZXXJHA-OAQYLSRUSA-N 487.541 3.952 0 40 JHAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)cc1 6461926 KTACTPWWSCPPMU-UHFFFAOYSA-N 469.567 3.679 0 40 JHAB O=C(CSc1nc2ccccc2s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 8694143 VWDPRWUEDMNQFB-UHFFFAOYSA-N 484.024 3.701 0 40 JHAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccc(OC(C)=O)cc3)s2)CC1=O 9198155 HEQSWDLHQXLECU-QGZVFWFLSA-N 450.520 3.799 0 40 JHAB CCn1c(CN2CCc3sccc3[C@@H]2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9217635 CEQMWFZBSMKEED-DEOSSOPVSA-N 486.663 3.648 0 40 JHAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9320822 FAKJIULFFIHBFW-UHFFFAOYSA-N 472.588 3.792 0 40 JHAB COc1ccc(/C=C/C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 9345133 FGTNCKWHWQAHFC-VQFGERMISA-N 464.381 3.687 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1 9364505 WKOHTWDCFRHXER-UHFFFAOYSA-N 460.512 3.837 0 40 JHAB CC(C)n1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9442405 RMFPOHGAMITHCO-UHFFFAOYSA-N 472.036 3.808 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1 9507142 KTORTGWQFFEREF-MRXNPFEDSA-N 460.552 3.687 0 40 JHAB C[C@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1 9519053 OYQVQMYSKWLQMN-AWEZNQCLSA-N 498.356 3.634 0 40 JHAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9634398 SAXMUYJNJCGYDC-UHFFFAOYSA-N 474.538 3.955 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccc(F)cc2)c1 9684909 BQLIXICXGGXCBK-HXUWFJFHSA-N 468.554 3.568 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)cc1 9707979 CRZFVZODTMFWSU-UHFFFAOYSA-N 459.637 3.980 0 40 JHAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1ccnn1C1CCCC1 9814311 CYTVDPQDHBKETI-UHFFFAOYSA-N 453.450 3.603 0 40 JHAB CCOC(=O)c1cc(NC(=O)c2cc(Br)ccc2OC)ccc1N1CCOCC1 9907795 FKXJNRWKDMDDLQ-UHFFFAOYSA-N 463.328 3.723 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 10024779 QTFPYWGHNPEWEG-BCHFMIIMSA-N 476.602 3.946 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccc(C)cc1 10277582 VHCBFOFKCNUYOG-UHFFFAOYSA-N 473.639 3.581 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1 10287883 GZBIVDRLOSEIAK-WMZOPIPTSA-N 496.555 3.914 0 40 JHAB Cc1ccc2nc(NC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)sc2c1 10635318 PPZNOKVYXDWBPE-UHFFFAOYSA-N 461.473 3.916 0 40 JHAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCO[C@H](C)C4)n(Cc4ccco4)c(=O)c23)C1 11066952 XLUGQVSXOWFXAK-LSDHHAIUSA-N 473.620 3.564 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)n2c1 11179266 HHHHPGAYGQIWHN-ZDUSSCGKSA-N 468.004 3.533 0 40 JHAB COc1ccc(CCNC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)cc1OC 11377214 JGRUPJHLGPQICC-ACCUITESSA-N 491.588 3.789 0 40 JHAB Cc1c(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c(=O)n(-c2ccccc2)n1C 11707515 NRPVNRRULKRIMX-UHFFFAOYSA-N 495.601 3.987 0 40 JHAB COc1ccccc1OCC(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(C)c(O)n1 11854953 UTEHEIASHIXSIA-UHFFFAOYSA-N 451.508 3.739 0 40 JHAB CCn1c(SCc2ncc(C)c(OC)c2C)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21 12413741 YVLCDOZYZAFZRE-UHFFFAOYSA-N 454.552 3.788 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 12473647 JXHVHTWLKOGNAN-AAKBJARWSA-N 497.661 3.861 0 40 JHAB CCOC(=O)c1cc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc(C(=O)OCC)c1 12540510 DLXLSPYSKHXKBK-UHFFFAOYSA-N 481.423 3.783 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1 12554670 XVRJTNXVBWWMIS-UHFFFAOYSA-N 469.529 3.876 0 40 JHAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1 12785541 IUWVTAUNSZZRGC-GOSISDBHSA-N 489.585 3.587 0 40 JHAB C[C@H](c1cccs1)N(C)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S 12867764 GOMQFECPKHYJCB-OAHLLOKOSA-N 480.637 3.605 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(C)n1Cc1cccs1 12877761 SMWMLAMULUBAAX-UHFFFAOYSA-N 479.574 3.640 0 40 JHAB COc1cc2c(c3oc(=O)c(CCC(=O)NC[C@H](O)c4ccccc4)c(C)c13)CCC(C)(C)O2 12895975 JRSZEJFQBGCGRL-FQEVSTJZSA-N 465.546 3.996 0 40 JHAB biogenic Cc1ccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1 12981537 UFEOJWWXYKJVIK-UHFFFAOYSA-N 488.411 3.710 0 40 JHAB COc1ccc([C@H](Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)NCCC(C)C)cc1OC 13028264 WNIYJILJVFTLQH-DEOSSOPVSA-N 489.638 3.804 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(Cc4cccs4)CC3)nc3ccccc32)cc1 13117553 ZHZGLFDJYVVPHX-UHFFFAOYSA-N 488.613 3.733 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13499645 UUFFALOFURMLER-JOCHJYFZSA-N 480.613 3.981 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13508309 LHATUHZOANIWMX-AREMUKBSSA-N 489.551 3.724 0 40 JHAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 14084282 BNDDOLTWTZRAJF-UHFFFAOYSA-N 489.682 3.861 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 16013111 JHSVVXBXGODQGK-UHFFFAOYSA-N 490.373 3.846 0 40 JHAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1 16195735 BXONTMUKYPOGIH-UHFFFAOYSA-N 460.983 3.907 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 19553509 LDUYFILRMTVKOD-RUZDIDTESA-N 458.541 3.781 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)ccc2s1 20016878 WRWUQJKCDPVDGZ-HNNXBMFYSA-N 458.561 3.727 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N[C@H](C)c1ccc(Br)cc1 20021799 CIHDEVDEQCJMJW-MRXNPFEDSA-N 481.412 3.798 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 20457809 VHFDJLCSDSUCFO-UHFFFAOYSA-N 464.893 3.840 0 40 JHAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc(C)c1 20801559 PWKUDDAUAZEOHO-NHCUHLMSSA-N 488.510 3.542 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 22428998 MVJIQSPQVGDPQT-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB CCOc1ccc(CCNC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1OCC 22458661 HEPOIWSLQFCUER-UHFFFAOYSA-N 488.382 3.705 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1 22758993 JRPGLIHAXVZNKL-UHFFFAOYSA-N 458.515 3.788 0 40 JHAB COCCNC(=O)C1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1 23889110 RQVJSUVSJQYNPS-UHFFFAOYSA-N 480.996 3.867 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4ccncc4)n3Cc3ccccc3)nc2c1 24093612 DAHOHUJXGRORPM-UHFFFAOYSA-N 484.541 3.704 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C 29288927 ACKNJDMTPDYFIC-UHFFFAOYSA-N 481.412 3.823 0 40 JHAB Cc1ccc2c(c1)[C@]1(S[C@H](C)C(=O)N1c1ccc(Cl)cc1)C(=O)N2CN1CCOCC1 31793198 LQZDBBBPGBJKRF-MWTRTKDXSA-N 457.983 3.606 0 40 JHAB COc1cc(N2C[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)CC2=O)cc(OC)c1OC 32779898 WEKXLKSGQOVBDF-HXUWFJFHSA-N 452.551 3.547 0 40 JHAB O=C1N[C@@H](c2ccc(F)c(Br)c2)C(=O)N1C[C@H](O)COc1c(Cl)cccc1Cl 32932978 XGRRPHANEPHJOX-BONVTDFDSA-N 492.128 3.928 0 40 JHAB O=C1N[C@H](c2ccc(F)c(Br)c2)C(=O)N1C[C@H](O)COc1cc(Cl)ccc1Cl 32932984 FVHBVESOGWXVPE-MEDUHNTESA-N 492.128 3.928 0 40 JHAB CCOC(=O)N1CCc2c(nc(-c3ccc(F)cc3)n(CC(=O)Nc3ccc(OCC)cc3)c2=O)C1 35456875 DPIXBBHEDSEWOG-UHFFFAOYSA-N 494.523 3.601 0 40 JHAB CCCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3cccc(OC)c3)nnc12 35528637 ICRWWJCVVIYGOT-UHFFFAOYSA-N 453.568 3.554 0 40 JHAB Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1 36099490 JLDKBPNTKAIIHW-UHFFFAOYSA-N 489.601 3.991 0 40 JHAB Cc1nn2c(nnc3c(=O)n(NC(=O)COc4ccc5ccccc5c4)ccc32)c1-c1ccc(F)cc1 40392009 IZUXYWJFTQKNHC-UHFFFAOYSA-N 494.486 3.856 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 44871838 BWPGIFYPYJLZQB-AREMUKBSSA-N 491.613 3.555 0 40 JHAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc4nc(CN5CCOCC5)[nH]c4c3)c12 48311386 LUBCPTOHXXHTLT-UHFFFAOYSA-N 481.560 3.905 0 40 JHAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(c3cc(C)ccc3C)CC2)cc1 57671734 PCKOQQSSZSQPSV-XMMPIXPASA-N 482.654 3.549 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(OC)cc3)n(Cc3ccc(C)cc3)c(=O)c21 64817150 CHRPQRYRLIWWON-UHFFFAOYSA-N 491.617 3.695 0 40 JHAB COc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 64837083 CMPFLIAGEBECIH-UHFFFAOYSA-N 461.543 3.837 0 40 JHAB COc1cccc(Cn2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1 67205318 IRDUYMVUPTZNQT-UHFFFAOYSA-N 481.555 3.974 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 103523067 GGSTUHIKEGIRMV-QSNWEANLSA-N 486.753 3.534 0 40 JHAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1[C@@H](C)CCC[C@@H]1C 108863672 DSPNPIGOMUSTFG-ULQDDVLXSA-N 471.019 3.849 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3cc(C)ccc3C)CC2)cc1 224030166 PTUXMABNEMGKLL-UHFFFAOYSA-N 462.637 3.621 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(I)cc1)c1ccccc1F 224082818 RVBQILIHMQONIW-UHFFFAOYSA-N 476.311 3.615 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1 224148950 PHKGSYVVULTONF-UHFFFAOYSA-N 450.576 3.865 0 40 JHAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)n2)cc1 224682540 AVLLDANKMKWWRJ-UHFFFAOYSA-N 490.607 3.882 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1Cl 224793521 MAPBGCAFNHCLCN-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225064903 FGIDFQMUSOWTFD-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 225985009 YHEGVSUZEWZDEZ-UHFFFAOYSA-N 481.593 3.851 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)C1 245226153 JDUSWMFZMSAGGP-NXHRZFHOSA-N 450.461 3.959 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3cnccc23)C1 257262406 LLGSRPUCFZMHSV-NRFANRHFSA-N 473.573 3.567 0 40 JHAB CC(=O)Nc1cc(NC(=O)CN2CCN(C)C[C@H](Cc3cncc4ccccc34)C2)ccc1C 257305148 SOQOBISPMPATCU-NRFANRHFSA-N 459.594 3.546 0 40 JHAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 260712806 KERLAFNRZWIXCT-GOSISDBHSA-N 455.628 3.899 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408598380 ZQCYQHKMPIIVQO-JXMROGBWSA-N 469.651 3.554 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)cc2)cc1 408608589 ODCWNMXPVATMME-NRFANRHFSA-N 493.585 3.957 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1 409173055 LFVIBVIJPPOPAF-UHFFFAOYSA-N 466.511 3.934 0 40 JHAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2cc(F)ccc2F)CCO1)N1CCOCC1 585271308 FVIDWOINVIVLFP-XMMPIXPASA-N 480.939 3.517 0 40 JHAB Cc1cnn(CCOc2cccc(CN3CCOC[C@@](O)(COc4cccc(Cl)c4)C3)c2)c1 585280369 NLJJHOYMRIJEDH-RUZDIDTESA-N 471.985 3.566 0 40 JHAB O=C(Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCN(Cc2cn3ccccc3n2)CC1 588953678 XLPBWEKLWODOGB-UHFFFAOYSA-N 471.443 3.753 0 40 JHAB Cc1ccc(Cl)c(OCC(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)c1 643554659 HVFWLNJXBMOSHP-AREMUKBSSA-N 486.996 3.546 0 40 JHAB COc1cc2c(cc1CN1CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC1)OCCO2 643569650 OBBVJUFDQORADG-UHFFFAOYSA-N 491.544 3.620 0 40 JHAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccc(OC)cc3)ccc21 643583836 CPEHSAHDEQAVJM-UHFFFAOYSA-N 453.583 3.658 0 40 JHAB COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)c1 980584 GFCDDYKAPAQHKO-PZDOZLBDSA-N 498.626 3.574 0 40 JHAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 1308529 JDUQZUCSSAOKDC-INIZCTEOSA-N 460.577 3.818 0 40 JHAB O=C(C1CCCCC1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334787 CLEPWOSQPIPNJI-KRWDZBQOSA-N 454.962 3.503 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)c1 1339477 ZTZAASRKSLMSLL-AREMUKBSSA-N 480.528 3.819 0 40 JHAB CCOc1ccc2c(S(=O)(=O)N3CCCCC3)cccc2c1S(=O)(=O)N1CCCCC1 1926253 LULAPYOGMCPAFC-UHFFFAOYSA-N 466.625 3.588 0 40 JHAB Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1 2025338 ZXZVHPMHBVXBMC-MBSDFSHPSA-N 455.514 3.784 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 2327753 ROCOQYPETNYMGR-FXKZBUDASA-N 456.329 3.733 0 40 JHAB CCOC(=O)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2341918 FVHKBCGQVYJESF-UHFFFAOYSA-N 498.630 3.855 0 40 JHAB CCCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OC 2403124 YQBUBHUSTXJFCB-ULJHMMPZSA-N 491.613 3.926 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(Nc3ccccc3)s2)sc(C(N)=O)c1C 2644188 WATKNEDZSDDHSH-UHFFFAOYSA-N 477.593 3.658 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3ncccn3)nnc2-c2ccc(OC)cc2)cc1 3299121 OMCVUXCYSDHQSQ-UHFFFAOYSA-N 462.535 3.862 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC3CCCCC3)c3ccncc3)n2)o1 6281353 QYALBTHSARZDAK-RUZDIDTESA-N 499.575 3.860 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3Cl)cc2)n1 8722869 TUCOXUVLCLSJAY-OAHLLOKOSA-N 460.943 3.954 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2 8749182 XULKDBSGFKXKNP-UHFFFAOYSA-N 480.970 3.937 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)CC1 8749942 YONZIEXTSOTSGP-MHZLTWQESA-N 494.636 3.966 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(N)=O)CC3)c3c(-c4ccccc4)cc(=O)oc23)O1 8877694 BNSLEPKQUSRBEN-UHFFFAOYSA-N 490.556 3.666 0 40 JHAB biogenic COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@@]23C(=O)Nc2ccc(C)cc23)c1 8972280 JVHZBBCMKZLDJA-VRXSFPRUSA-N 455.580 3.530 0 40 JHAB biogenic CCC(=O)Nc1ccc2c(c1)C[C@@]1(C(=O)NC(=O)N(Cc3ccccc3)C1=O)[C@H]1CCCCCN21 8974477 QOSRNCDSMMMUJZ-AMGIVPHBSA-N 474.561 3.605 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)cc4)c(C)c3)nn12 9064523 FMABAEALKZWZIM-UHFFFAOYSA-N 452.565 3.859 0 40 JHAB O=C1C[C@@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CN1Cc1ccccc1 9245470 KWPHSIBXIYQRBW-QGZVFWFLSA-N 450.926 3.930 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Nc3nnc(Cc4ccc(OC)c(OC)c4)s3)CC2=O)cc1 9288761 FFOMMYQHZUPCRT-MRXNPFEDSA-N 482.562 3.536 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 9323272 IAOCGYSORZTTEX-CXUHLZMHSA-N 495.294 3.991 0 40 JHAB Cc1ccc(-c2noc(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1 9592330 AZEHPHPDARACBS-UHFFFAOYSA-N 469.548 3.874 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cn1 9717079 UVWCUFPMHUVKKK-UHFFFAOYSA-N 477.892 3.802 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCCCCC1 9720663 YQWCPHMYBCSPOA-UHFFFAOYSA-N 462.543 3.631 0 40 JHAB O=C(CSc1nnnn1-c1cccc(F)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 9789166 CMWUHXVTHKWDSX-AWEZNQCLSA-N 454.556 3.909 0 40 JHAB COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1 9973644 FPZAAPQIEQNJTN-XZOQPEGZSA-N 491.496 3.786 0 40 JHAB CCCn1c(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nc2ccccc2c1=O 10022298 AWHIVYROCWSUJK-QGZVFWFLSA-N 466.607 3.947 0 40 JHAB COc1ccc(C)cc1-c1csc(NC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)n1 10577690 HSDDHFRKONVQCP-UHFFFAOYSA-N 473.576 3.637 0 40 JHAB CCc1ccc(Nc2nnc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)s2)cc1 11539543 ASFQCCILZOTBOU-GOSISDBHSA-N 480.681 3.895 0 40 JHAB COc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(=O)O)s3)c2cc1OC 11906989 HWTMFARHEOBAAW-UHFFFAOYSA-N 488.543 3.785 0 40 JHAB CSc1nn(CC(=O)Nc2ccc(Cl)cc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415348 GGCRCQMCUAWVKF-UHFFFAOYSA-N 484.925 3.925 0 40 JHAB CC(=O)c1ccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCO5)oc3=S)CC2)c(F)c1 12553618 SKMHNVGIHCJIHG-UHFFFAOYSA-N 456.499 3.723 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1C 12610144 QYZKTMMOVDKKKU-QGZVFWFLSA-N 461.584 3.666 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@H](c2ccco2)N2CCCC2)nn1-c1cccc(C(F)(F)F)c1 12677925 LMTCGNKOUCFVMH-GOSISDBHSA-N 460.456 3.720 0 40 JHAB COc1ccc(NC(=O)CCc2c(C)nc(SC)nc2C)cc1S(=O)(=O)N1CCCCC1 12696840 LXZRPJHRZHYEQY-UHFFFAOYSA-N 478.640 3.570 0 40 JHAB CC(=O)N(c1nnc(SCC(=O)Nc2cc3c(cc2Cl)OCCCO3)s1)C1CC1 12733750 XPBKNOQZZHKTIP-UHFFFAOYSA-N 454.961 3.599 0 40 JHAB CCOc1ccc(OCC)c(-c2csc(NC(=O)c3ccc(CCNS(C)(=O)=O)cc3)n2)c1 12764492 APJVUCMUFVJYAI-UHFFFAOYSA-N 489.619 3.952 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12774837 FVKWJHJJHODUQY-UHFFFAOYSA-N 484.405 3.879 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12783217 SKCMIRDDCQSGTA-HNNXBMFYSA-N 454.342 3.755 0 40 JHAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)sc(C)c1CC 12876134 MCGGTVUVMJHKHN-UHFFFAOYSA-N 482.599 3.974 0 40 JHAB O=C(CCCNC(=O)c1ccc(Cl)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1 12924908 HUUSENHFYRIPLA-UHFFFAOYSA-N 456.970 3.875 0 40 JHAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(Br)c1 13020687 MXPBVLYGPGVIBS-UHFFFAOYSA-N 450.358 3.687 0 40 JHAB O=C(CCc1ccccc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 13083305 OJOSHRYFKCMXPV-LJQANCHMSA-N 476.968 3.967 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccccc3Cl)cc2)C1 13148423 GDUCVKVPTPSTAF-CALCHBBNSA-N 478.014 3.765 0 40 JHAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 13150858 XDSAXDOVJSXYJK-JOCHJYFZSA-N 456.612 3.548 0 40 JHAB CC(C)(C)c1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)n(-c2ccccc2)n1 13163824 QPEGCQZQRBNGKT-FQEVSTJZSA-N 474.561 3.700 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 13249512 FVQZWEDGULQVGS-LSDHHAIUSA-N 464.927 3.755 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1 13504172 IXBRMXZZZMLLPS-HSZRJFAPSA-N 468.577 3.886 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13505556 HUQKDGDSHFHKEG-DEOSSOPVSA-N 468.577 3.591 0 40 JHAB COc1ccc(CCn2nnnc2[C@@H](CC(C)C)N2CCN(c3ccccc3OC)CC2)cc1OC 13505581 MGMMUFNRINGGCR-HSZRJFAPSA-N 494.640 3.851 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)o1 13506636 PBURTQWIXILFLN-DEOSSOPVSA-N 463.534 3.740 0 40 JHAB CCc1ccc([C@@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)cc1 13509123 JMZSVZLUPWQTDM-SANMLTNESA-N 489.551 3.670 0 40 JHAB CC(C)c1ccc(-c2nnn(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)n2)cc1 14065999 HBDKKDLOBNQJEP-UHFFFAOYSA-N 456.432 3.702 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCC(C)CC1 14398043 RHFJKEJHJYOSLV-UHFFFAOYSA-N 487.622 3.896 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(C)c1C 15019823 FHULROKJGYKKDP-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20013870 OGVQZPAKVFVKBR-OAHLLOKOSA-N 469.401 3.736 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 20019135 IQRNVZHVIQPHNF-RTBURBONSA-N 468.575 3.991 0 40 JHAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c(C)n1C[C@@H]1CCCO1 21182410 VGODUYRSPIRJJW-QFIPXVFZSA-N 467.566 3.954 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)cc1 22427895 QEYUQSUIQPKBJG-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 22523560 OKQJFVJCJCYQMH-UHFFFAOYSA-N 450.582 3.609 0 40 JHAB COc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1S(=O)(=O)Nc1ccccc1Cl 22627086 UBKCVDIWHSUKOM-UHFFFAOYSA-N 493.994 3.970 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4c(C)cccc4C)c3=O)n2)cc1OC 23125888 NRMIJYPCXGRVRP-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB O=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 24815853 UYUNUVIEOPXYCU-SFHVURJKSA-N 453.539 3.883 0 40 JHAB C[C@H](Oc1ccc(F)cc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 24957445 KTVHXWXCGDAFTP-KRWDZBQOSA-N 486.521 3.600 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(Br)c1 25050723 RZQJAAYZAIQTFH-CVEARBPZSA-N 487.398 3.780 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1 25265262 SEIIAEQUEJBNID-UHFFFAOYSA-N 463.603 3.778 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 26746459 MGHTVDMRIBJLRC-HNNXBMFYSA-N 461.609 3.642 0 40 JHAB O=C(N[C@H](C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1)c1ccccc1)c1cccs1 29992103 MRKUAYUKVHOGTQ-NRFANRHFSA-N 493.614 3.675 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c(OC)c1 33741731 OKAQEKRRRYROIR-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCN(CC(=O)Nc1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 39985351 LETLSWVAOHHIPQ-UHFFFAOYSA-N 461.765 3.760 0 40 JHAB CCCN(C(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 40153260 OBKJMLHCSRFSMW-QGZVFWFLSA-N 458.367 3.720 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2N2CCN(C(=O)C3CC3)CC2)cc1 40488396 UGFKMFQZDDSCFT-UHFFFAOYSA-N 451.548 3.541 0 40 JHAB CCc1ccccc1O[C@@H]1C(=O)N(CCCCN2CCOCC2)[C@@H]1c1cc(OC)ccc1OC 48237319 ICJLJAQZPGMOQV-FTJBHMTQSA-N 468.594 3.710 0 40 JHAB CS(=O)(=O)c1nc(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c2ccccn12 48310982 YBHLXQWXLWETND-UHFFFAOYSA-N 484.969 3.628 0 40 JHAB O=C(C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1)N1CCN(c2ccccn2)CC1 49006475 XPVNPOWVZKHPAP-UHFFFAOYSA-N 495.587 3.759 0 40 JHAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Cc3ccccc3)CC[C@H]1CC(=O)O)=NCC2 49590400 VTLLTLBQBGYWCT-FPOVZHCZSA-N 464.562 3.621 0 40 JHAB biogenic,in-vitro CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2cccc(OC)c2)cn3C2CC2)CC1 51364282 NJOHXVXPPSTTLJ-UHFFFAOYSA-N 479.552 3.983 0 40 JHAB COc1ccc(-c2nc(Cn3ccn4nc(-c5ccc6c(c5)OCO6)cc4c3=O)c(C)o2)cc1 64977506 PKXWXZAJAMPGBP-UHFFFAOYSA-N 456.458 3.912 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1cc(-c2nc(-c3cccc(C)c3)no2)ccc1=O 67289490 SAZUNWSSPLGYHM-UHFFFAOYSA-N 458.474 3.689 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3[nH]c(Cc4ccccc4F)nc3c2)C1=O 68708244 PYYVZJQEXRRRKW-SANMLTNESA-N 489.482 3.838 0 40 JHAB CCOC(=O)c1ccc(N2CCCN(C(=O)CCCc3ncc(-c4ccccc4)o3)CC2)nc1 71842132 BWULHPLXIUAJBW-UHFFFAOYSA-N 462.550 3.975 0 40 JHAB O=C(Cn1nnc2ccccc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96515319 MDDCDSZKKCGUNB-LOQDGXIQSA-N 455.474 3.801 0 40 JHAB CCOc1ccc(C(=O)N2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)cc1OCC 98212516 HOGDOSUWUXOISW-UHFFFAOYSA-N 450.539 3.845 0 40 JHAB O=C(COc1ccc(I)cc1)NCc1ccccc1CN1CCCC1 105051472 QYIUZYVZZDXHRP-UHFFFAOYSA-N 450.320 3.582 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)Nc1ccc(Br)cc1Cl 197617832 MBPUABCOGKXVSI-LBPRGKRZSA-N 451.704 3.637 0 40 JHAB C[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(Br)cc3Cl)C2=O)C[C@@H](C)O1 215684538 FAJVRIPDMYDFAA-GPCCPHFNSA-N 477.833 3.862 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)cc1 222928417 FYKXJSYVMNYCDL-LJQANCHMSA-N 450.510 3.947 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223737336 YSQZNIVHEFYNMX-FCHUYYIVSA-N 465.531 3.966 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224106886 OJRAFSUUTPJABV-HXUWFJFHSA-N 491.629 3.561 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)c1 224232382 AFSXOIINGSDMDW-KRWDZBQOSA-N 462.974 3.926 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1 224756069 MODPVBCBTARAIQ-UHFFFAOYSA-N 486.565 3.782 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1Cl 225522395 YGMPJAXSLDXOIS-MRXNPFEDSA-N 464.971 3.865 0 40 JHAB COCCCn1c(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccccc2c1=O 225534198 QCRZXNJFTMHEGA-UHFFFAOYSA-N 452.492 3.504 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1 225611873 BUSVPNLWQIVNCC-KRWDZBQOSA-N 476.605 3.635 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccccc3OC)Oc3ccccc32)cc1 225745987 INPNVVOZWSAIJB-XDHUDOTRSA-N 482.558 3.538 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 226073131 XGCBIAALPCBDOH-OAHLLOKOSA-N 463.397 3.828 0 40 JHAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500482 QERZYBGWZRVMCH-TZIWHRDSSA-N 480.569 3.903 0 40 JHAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2ccc(OC)c(NCc3cccnc3)c2)cc1 257252084 JTMSZTGRZQRMCY-RUZDIDTESA-N 474.561 3.757 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1 257281979 ORTVSPYKNVGTHX-UHFFFAOYSA-N 470.013 3.806 0 40 JHAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2cccnc2)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257325569 WTNWFEXFSZYREX-AZOUXBGGSA-N 451.954 3.546 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(-c4ccc(C)cc4)s3)C2)cc1 260793314 NHYMZCXMOHGGSH-KRWDZBQOSA-N 472.592 3.562 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCc3ccc(OC(C)C)cc3)C2)cc1 260890362 COHFKVCAIWIODF-QFIPXVFZSA-N 458.624 3.932 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408586736 PAXVSRJXSHUCNZ-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1 408655949 DRKROMPMQCUPKT-USCONSEESA-N 492.528 3.584 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1C 408662820 NRNLKWMMMSTXSM-HSZRJFAPSA-N 456.498 3.693 0 40 JHAB COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408700396 FKQTXSKRENXJMV-HXUWFJFHSA-N 460.596 3.544 0 40 JHAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1 409053190 MBRDFLCEVMIKKF-UHFFFAOYSA-N 455.986 3.858 0 40 JHAB CCn1c(SCC(=O)Nc2ccccn2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409152140 DLBVVPGPEAXUFI-FQEVSTJZSA-N 452.584 3.859 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1nc(C)cs1 409359024 VIKBJDVADJDNCP-CMDGGOBGSA-N 477.015 3.777 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1cc(C)cc(C)c1 409389901 QPLNKNKBOFWASQ-UHFFFAOYSA-N 481.574 3.553 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(NC(=O)N[C@@H](C)C(=O)O)c3)n2)c1 586635937 SVLCFADOLFIEGH-LBPRGKRZSA-N 470.507 3.674 0 40 JHAB Cc1ccc(CC(=O)N2CCN(CC(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)CC2)cc1 1615055001 FLEGMUHYRBUQPZ-MUUNZHRXSA-N 467.613 3.856 0 40 JHAB O=C(c1ccccc1)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1 677385 UKPAFNGVPPFFFZ-UHFFFAOYSA-N 452.146 3.810 0 40 JHAB COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1-c1ccccc1 924723 IMBDQFGKUZIBQK-UHFFFAOYSA-N 450.520 3.856 0 40 JHAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)cc1 933305 AYHNCKHOHBPPNB-UHFFFAOYSA-N 476.645 3.622 0 40 JHAB CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccc(C(=O)OC)cc1 1404102 JXHNJWJDSWOQNQ-UHFFFAOYSA-N 477.546 3.502 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 2281863 INFNTMFHDIGASB-LVSKKATPSA-N 452.601 3.767 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 3168747 RKDFKFCGKKQJDR-KRWDZBQOSA-N 462.593 3.514 0 40 JHAB Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 3215354 WMYSLDHBPCVHFU-UHFFFAOYSA-N 462.531 3.538 0 40 JHAB COc1ccc(CCn2c(SCC(N)=O)nc3sc(-c4ccccc4)cc3c2=O)cc1OC 3450022 FIEYKKBQXKMRDJ-UHFFFAOYSA-N 481.599 3.962 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N(CCc1ccccc1)Cc1ccco1 4373567 RGPUOGZOSNVBFI-UHFFFAOYSA-N 452.576 3.952 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 5409796 BHPJYWAIFNMZLM-VXKWHMMOSA-N 465.550 3.504 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3cccc(OC)c3)n2C)sc(C)c1C 6548014 KFMWEJBKHMIMRR-UHFFFAOYSA-N 490.607 3.989 0 40 JHAB CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc2ccccc2s1 8442126 MLRPJPYYBYVOCK-UHFFFAOYSA-N 458.594 3.630 0 40 JHAB CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OCC 9184774 JXFWVXKLNATVPV-DEOSSOPVSA-N 451.523 3.734 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9220028 LYXSDDRLUIKKHZ-UHFFFAOYSA-N 476.558 3.608 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)cc1 9309521 OCSSBXRDPVRRBP-UHFFFAOYSA-N 479.587 3.621 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccccc2Cl)nc2cc(S(N)(=O)=O)ccc21 9546173 ZAJSNWVFKJAQPR-UHFFFAOYSA-N 452.989 3.868 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)nn1 9650619 FIHHIHCFOPYIPR-UHFFFAOYSA-N 489.472 3.896 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc(-c2ccccc2Br)n[nH]1 9780858 NDJZBSGOIFZACO-UHFFFAOYSA-N 488.411 3.986 0 40 JHAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCCc1ccccc1 9831345 UZPHCGZTEXZEHU-UHFFFAOYSA-N 465.557 3.578 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 9884795 XWJDDTBAJMNPRA-OAHLLOKOSA-N 466.592 3.779 0 40 JHAB COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC)c(OC)c2)c(OC)cc1Cl 9892441 TXWKYJIYHDPQGC-NRFANRHFSA-N 485.928 3.894 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1 9951120 YLLCGVGZZYJWSW-UHFFFAOYSA-N 485.635 3.951 0 40 JHAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 10045286 YGYAQQBDFSIUEL-UHFFFAOYSA-N 483.496 3.762 0 40 JHAB CSc1nc2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2s1 12508314 UTZMNXFLPRQKIR-UHFFFAOYSA-N 469.635 3.604 0 40 JHAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12677746 WMHIXWOXRIFZPK-LJQANCHMSA-N 469.994 3.500 0 40 JHAB C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccccc1-c1ccccc1 12772138 QCDGFHWKQIRZOP-SFHVURJKSA-N 463.534 3.869 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 12796740 MVRNDAPZTHLJDG-UHFFFAOYSA-N 478.570 3.748 0 40 JHAB CNC(=O)NC(=O)[C@@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1 12810788 LLANBHWSPOFLKU-QHCPKHFHSA-N 454.486 3.893 0 40 JHAB Cc1ccc(Nc2nc(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)cs2)cc1 13031503 HCKWJMFQYOEGNB-UHFFFAOYSA-N 464.563 3.980 0 40 JHAB Cc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)nc2s1 13367940 NNTRQBIQJHYFHH-UHFFFAOYSA-N 450.520 3.673 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(c3ccccc3OC)CC2)cc1 13504929 OGQUPHDIQQQNIR-SANMLTNESA-N 470.577 3.650 0 40 JHAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@@H](CO)c4ccccc4)c(C)c13)CCC(C)(C)O2 13570877 YHFGRDLCPIWUFD-FQEVSTJZSA-N 465.546 3.996 0 40 JHAB biogenic C/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc(I)cc2)cc1)C(=O)O 13579267 DBENVAYCJQQQBA-BENRWUELSA-N 496.326 3.991 0 40 JHAB COc1ccc([C@@H]2CC(=O)c3cnc4[nH]n(-c5nc6ccccc6o5)c(=O)c4c3C2)c(OC)c1 13639651 AGWMUJXIZTXWAQ-ZDUSSCGKSA-N 456.458 3.785 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)n2nc(C)c3cnn(-c4ccccc4)c3c2=O)sc2c1CCC2 13970541 OTGAJIDUKCIEAF-OAHLLOKOSA-N 491.573 3.817 0 40 JHAB Cc1cc(-c2csc(NC(=O)CCNS(=O)(=O)c3ccc(Cl)nc3)n2)c(C)s1 14112319 OKTHCXJTAODXDK-UHFFFAOYSA-N 457.002 3.844 0 40 JHAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 14202449 PVXPOOHNSYDGLO-HXUWFJFHSA-N 481.622 3.594 0 40 JHAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 14238023 UCWXHOXJJWTEBF-GOSISDBHSA-N 480.590 3.684 0 40 JHAB CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OCC(N)=O 15107483 NDMHSLXMLPOTFK-HNNXBMFYSA-N 466.515 3.850 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@@H]2c2ccc(OCC)cc2)sc(C(N)=O)c1C 15548356 MRKOMUZGGQWRCG-QGZVFWFLSA-N 459.568 3.506 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831172 DBAIPGIQVHYZRC-IBGZPJMESA-N 469.559 3.720 0 40 JHAB C[C@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)c1ccc2c(c1)OCO2 16046078 KMASNRVYHCQHKF-ZDUSSCGKSA-N 480.571 3.537 0 40 JHAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC 19560029 CJDHWSBFULEDGS-SANMLTNESA-N 476.625 3.583 0 40 JHAB COc1cc(/C=c2/sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)ccc1OCc1ccccc1 20233276 YPDIWJGZQRLYGW-PCLIKHOPSA-N 497.576 3.546 0 40 JHAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)ccc1OC(C)C 20459654 RPYKBGSUCCXOPD-UHFFFAOYSA-N 474.623 3.649 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 20482491 KBJWAKMXCGPBOD-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 21094653 OJKUHHRNEHIZKD-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB O=C(c1cccc(N2CCCS2(=O)=O)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 21439817 OAJFWQFCORLGBZ-UHFFFAOYSA-N 470.572 3.906 0 40 JHAB O=C(CCCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccccc1 21728366 WNTMGMIZNHHKFL-UHFFFAOYSA-N 451.592 3.874 0 40 JHAB CCc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2-n2cccc2)cc1 22570458 NMQZOHBGJMOCLO-UHFFFAOYSA-N 483.572 3.912 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697968 CQFPCHIOISHZON-DEOSSOPVSA-N 496.995 3.823 0 40 JHAB O=C1CCc2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc3c2N1CC3 22908353 FQIQYSBDQNXDEK-UHFFFAOYSA-N 487.625 3.618 0 40 JHAB O=C1CCCCCN1Cc1nn(CN2CCC[C@@H](C(F)(F)F)C2)c(=S)n1-c1cccnc1 23841838 HDHLKTQTICKBRG-MRXNPFEDSA-N 468.549 3.933 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N(C)C 24927320 ACMLMZJIQGHZBG-HXUWFJFHSA-N 480.565 3.692 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 26927742 JLBJPCXWFSHUSZ-HNNXBMFYSA-N 468.497 3.964 0 40 JHAB CC(C)(C)c1ccc(OCc2nc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cs2)cc1 27912993 CLCXISAYFJYSLA-UHFFFAOYSA-N 459.593 3.848 0 40 JHAB CCN(CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)C(C)C 31379821 MTOBYKSTYMHQML-HSZRJFAPSA-N 451.677 3.693 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1Cl 32127038 NNXUATAPQODBRN-UHFFFAOYSA-N 462.984 3.922 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 32788392 NKOUJNYVQNLQKL-HXUWFJFHSA-N 472.632 3.522 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)NCCc3ccc(C(F)(F)F)cc3)CC2)c1 32843794 USOHSXFNVLCZHV-UHFFFAOYSA-N 451.489 3.793 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N[C@@H]3CCCCNC3=O)nnc2-c2c[nH]c3ccccc23)c1 32912837 ZPTBSKNPIXREEU-OAQYLSRUSA-N 474.590 3.601 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12 33254974 RJDRXUSLAKACGS-UHFFFAOYSA-N 469.542 3.729 0 40 JHAB C#CCOc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 33467172 KSMMETJIJFUGGZ-DHDCSXOGSA-N 493.697 3.587 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OCC 33615024 UWZNJOGVIIWRMP-OVCLIPMQSA-N 476.869 3.776 0 40 JHAB Cc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 35488925 HCAXZNVTTPBCCR-IDCDSMMUSA-N 476.536 3.644 0 40 JHAB O=C(CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)NCCc1c[nH]c2ccc(Cl)cc12 36580000 YZJMONCCYVIPFX-JOCHJYFZSA-N 464.953 3.649 0 40 JHAB CN(C)CCNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 39404156 QSQHVDHYRQUKKL-UHFFFAOYSA-N 463.943 3.573 0 40 JHAB CCn1c(CCC(=O)N[C@@H](c2ccc(C)cc2)C(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21 40015905 WUISFDAKHCVIOR-QFIPXVFZSA-N 496.555 3.967 0 40 JHAB COCc1nn2c(C)c(C(=O)Nc3cc(OC)ccc3OC)nnc2c1-c1ccc(OC)cc1 40372598 WUIGMOJPRUKCBN-UHFFFAOYSA-N 463.494 3.524 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1C 57427003 JOAKRISAGDYGQJ-UHFFFAOYSA-N 455.486 3.807 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O 67217977 KEAKIEULSWHKLE-UHFFFAOYSA-N 475.448 3.880 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)cc1 67218243 KVVQRZRKXIIEDN-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1 67219466 GGTIYYVFOHYALW-UHFFFAOYSA-N 479.514 3.896 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cc(F)ccc2Cl)c(=O)c1CCO 67300704 UAOIDKJAHZMURE-UHFFFAOYSA-N 450.297 3.838 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21 67318351 RHOIVRWLBOTTLE-UHFFFAOYSA-N 453.458 3.761 0 40 JHAB CCCCOc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]n1 72331260 XXQHYURCXSCXJA-UHFFFAOYSA-N 462.550 3.942 0 40 JHAB O=C1CNC(=O)N1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 96455203 MZULIBLTJFKIGH-XAJRVOLUSA-N 464.472 3.640 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1 102096147 TYZOICQAIXRHJL-ZBWGKUOUSA-N 453.336 3.812 0 40 JHAB CC[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103013284 CZDXXTVLUHOGFJ-JTHZHXAOSA-N 469.516 3.755 0 40 JHAB O=C(O)c1ccc2c([C@H](C(=O)O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cn(Cc3ccccc3)c2c1 217546601 IIVBCPOIAKZRNP-WXJXEWBDSA-N 497.551 3.795 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)s2)cc1 222803113 LNWVYOJXTOVBTM-OAHLLOKOSA-N 460.581 3.624 0 40 JHAB C[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccccc1F)S(C)(=O)=O 222829686 WHDBYIZDTHGEEO-ZDUSSCGKSA-N 466.585 3.763 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)CC(C)(C)O2 223079996 VDUVGFGDUQPRKZ-LJQANCHMSA-N 466.987 3.529 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223119209 GDUVSVQNMPTLPF-NRFANRHFSA-N 487.666 3.657 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 223463528 KUVNIFSZORTSAE-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(=O)N1CCCC1 223592732 WZPXODUPQKAQIL-UHFFFAOYSA-N 484.578 3.583 0 40 JHAB O=S(=O)(Cc1cccc(Br)c1)NCc1nc(-c2cccc(Br)c2)no1 223656186 HTKZKZXFQLDQCP-UHFFFAOYSA-N 487.173 3.881 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)sc2c1CCCC2 223722377 PQRZZEJYICXSJH-LBPRGKRZSA-N 486.562 3.875 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224121751 BWVWPTNMRJHRRH-IBGZPJMESA-N 494.057 3.604 0 40 JHAB O=C(CSCc1c(F)cccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224280887 SCUWNAHTCUNHRY-UHFFFAOYSA-N 487.018 3.692 0 40 JHAB Cc1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224357221 NICWRJYRKBEMGJ-UHFFFAOYSA-N 457.364 3.884 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225548630 AETQQHUHNJNXOP-IBGZPJMESA-N 472.998 3.551 0 40 JHAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225747940 XBTNZQXBTPXOSO-UHFFFAOYSA-N 453.545 3.871 0 40 JHAB CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@@H](Cc2cccc3ncccc23)C1 257218057 DBRJNQILYGLNIQ-QFIPXVFZSA-N 467.573 3.643 0 40 JHAB Cc1cccc(NC(=O)CCCC(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)n1 257296828 RENRUSRKKRXKJK-VHSZZVNMSA-N 462.594 3.770 0 40 JHAB Cc1nc(O)nc(O)c1CC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257315450 VBKIIVLGWBEXTD-QGZVFWFLSA-N 461.444 3.901 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(Cl)cc2)C1 260740251 MMYUSFDSDNDDRY-HOCLYGCPSA-N 454.951 3.766 0 40 JHAB CCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 408600566 DLEZHPWLHLLDJT-OQKWZONESA-N 465.575 3.861 0 40 JHAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 408621026 NJAQMEMXZZPSKG-CYBMUJFWSA-N 479.813 3.989 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1 408665299 RILCSMRUKDCCSP-IBGZPJMESA-N 452.507 3.568 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1Br 409129117 ITXMBIBWZAQFIL-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCCn1ccnc1C 585273528 SGGJIZBIRKPPPY-NDEPHWFRSA-N 495.620 3.620 0 40 JHAB Cc1ccc(C)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@@H]2O)c1C 585285005 BKTWESKPOJPCBR-XCZPVHLTSA-N 479.621 3.654 0 40 JHAB CC(C)Cn1c(CCCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)nc2ccccc21 604418555 SLLHXRQVMCBHFM-MQMJORGGSA-N 460.578 3.851 0 40 JHAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCN3CCCC3=O)ccc21 643572789 IIWFDUXPPPPNJR-UHFFFAOYSA-N 470.658 3.814 0 40 JHAB CCO/C([O])=C(/CCc1ccccc1)N/C(C)=C(/O)[N+]1=C(C(=O)O)Cc2cc(OC)c(OC)cc2C1 1560407614 XGUKCZNWFLRWTK-KOEQRZSOSA-O 496.560 3.904 0 40 JHAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3c(C)nn(C)c3C)CCCC[C@H]12 2037980868 KRFNXTNFJZQPLF-JWQCQUIFSA-N 454.615 3.721 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2c1C 889851 BRPQJTGNUPAYGX-IUBQTAPSSA-N 470.577 3.851 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 918050 JECKKSLFEQPDMD-UHFFFAOYSA-N 492.553 3.714 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)cc2c1 918213 OBCKDPFMDDPGRK-UHFFFAOYSA-N 496.516 3.796 0 40 JHAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)o1 1329795 WTZVPCMMPKWRES-UHFFFAOYSA-N 460.581 3.964 0 40 JHAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 2601816 AUFGYWGNJLKNAT-KRWDZBQOSA-N 494.541 3.840 0 40 JHAB O=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 3215416 BRWKQBMOLWGAMT-UHFFFAOYSA-N 471.380 3.649 0 40 JHAB Cc1cccc(NC(=O)COC(=O)CCCNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1 3408633 YPTRVUXCRIAUKE-UHFFFAOYSA-N 492.903 3.908 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1c(F)cc(F)cc1Br 3412295 VXXAMXJMJZDRPF-UHFFFAOYSA-N 481.746 3.708 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCc3cc(=O)n4ccsc4n3)nc2c1 3454562 LVIFBEZWQAZISK-UHFFFAOYSA-N 476.539 3.534 0 40 JHAB CC(=O)OCO[C@H](c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O 3872817 UQODAZKXEREJLZ-FQEVSTJZSA-N 454.368 3.643 0 40 JHAB in-vitro Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3)CC2)cc1 8454159 QDANNLPSANMOMT-UHFFFAOYSA-N 477.630 3.577 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 8720484 IFUXHZNEWVHZHW-OAHLLOKOSA-N 483.546 3.554 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1cnn(C)c1C 8843453 ZXGMDTORYIKBDN-NXNJFABFSA-N 488.588 3.663 0 40 JHAB CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(C(=O)OC)cc1)CO3 9130555 KOMJZIIIQBGSOH-UHFFFAOYSA-N 451.475 3.740 0 40 JHAB COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)Nc1ccc(C)c(C)c1)n2C 9153805 VSBBUYSCBFXTME-UHFFFAOYSA-N 496.567 3.967 0 40 JHAB COc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1Cl 9292380 ISTLCVDVFVNDMS-INIZCTEOSA-N 472.788 3.941 0 40 JHAB COc1ccccc1N1CCN(C(=O)COCC(=O)N(c2ccccc2)c2ccccc2)CC1 9355454 QUIHHAPBSLNQMO-UHFFFAOYSA-N 459.546 3.725 0 40 JHAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1 9519853 YBIQOSAGWNVWLY-UHFFFAOYSA-N 467.591 3.621 0 40 JHAB Cn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cc2ccccc2o1 9526196 YMSRBJWXSZBUCY-UHFFFAOYSA-N 451.527 3.808 0 40 JHAB CC(C)c1ccc(-c2nnc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)s2)cc1 9592601 SJXBBSXESKBXEI-UHFFFAOYSA-N 490.582 3.741 0 40 JHAB O=C(COC(=O)c1c(F)cccc1F)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9632243 OUZDYTPBSHKBHI-UHFFFAOYSA-N 486.924 3.978 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C)c(C)c1 9746321 BSLAKKDOSHDYCT-OAQYLSRUSA-N 471.623 3.608 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccnc2)cc1 9934087 AMPHHXQUCSQBFO-HSZRJFAPSA-N 486.528 3.933 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 9963756 KDOZETQAWIGTFD-KGLIPLIRSA-N 470.620 3.898 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 10218681 MCENJTARUSWRHO-UHFFFAOYSA-N 460.533 3.740 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)c1 10296107 AJWWUXJTNUCNRW-UHFFFAOYSA-N 488.949 3.969 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccccc3F)/c(=N/NS(=O)(=O)c3ccccc3)oc12 10433660 KDBPTDKHAYWRRY-RWEWTDSWSA-N 467.478 3.627 0 40 JHAB COc1ccc(-c2cc(NC(=O)CCc3c(C)nc4c(C(N)=O)ncn4c3C)ccc2OC)cc1 10865776 JPIOAUVILRILNP-UHFFFAOYSA-N 473.533 3.701 0 40 JHAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 11087080 RKJNKYXZNCNXFX-HXUWFJFHSA-N 485.588 3.940 0 40 JHAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2ccccc2OC)n1C1CCCCC1 11521647 HBAVPMFTSFJGEQ-UHFFFAOYSA-N 473.643 3.924 0 40 JHAB CN(C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccc(Cl)cc2s1 12140938 WQRULPGTNPQMQX-UHFFFAOYSA-N 456.955 3.531 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)c2)cc1 12526221 CVJRYVSFZAAVNG-UHFFFAOYSA-N 497.573 3.524 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1Br 12605137 ICRXNZPUYCFWMY-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1OCC 12650583 JBKJVMQRVDMXBI-UHFFFAOYSA-N 474.535 3.503 0 40 JHAB Cc1cc(C)c(OCC(=O)NCc2ccc(-c3nn4cnnc4s3)cc2)c(Br)c1 12651756 AJLYXJGYPKKZEK-UHFFFAOYSA-N 472.368 3.927 0 40 JHAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 12772402 CMQGJUFQUNQQIL-UHFFFAOYSA-N 488.466 3.669 0 40 JHAB Cc1ccc(-c2nnc(CCC(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)o2)cc1 12795923 GFSAFCFREAJUMS-UHFFFAOYSA-N 466.519 3.688 0 40 JHAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C(C)(C)C)cc1 12823974 WZJINXGDXWAEBK-KPZWWZAWSA-N 459.395 3.957 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)c(C)c1 13114636 XELTXWCRKJHCJZ-UHFFFAOYSA-N 487.025 3.906 0 40 JHAB COCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21 13136613 LKBPMKXJBSTBQF-QOCHGBHMSA-N 482.008 3.606 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 13986938 YEPKDUIRIMLQMC-HSZRJFAPSA-N 484.618 3.929 0 40 JHAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14043250 XWVUIFPLWAJNMV-QFIPXVFZSA-N 453.539 3.631 0 40 JHAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1 14141434 VZEPCYDFRKBDJS-OAQYLSRUSA-N 465.579 3.922 0 40 JHAB CC[C@@H](C)Nc1nnc(SCC(=O)N(C)CC(=O)Nc2ccccc2Br)s1 14251905 SZYFANWQFAHUOB-LLVKDONJSA-N 472.434 3.700 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC 14257358 BKSNPUAWORNBNS-XPCGLTFESA-N 487.581 3.597 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1 14271745 WTOHMYOMZLZHQJ-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB CC(C)c1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccccc2)cc1 14830574 NNSUZQOPOVRNFN-UHFFFAOYSA-N 451.548 3.743 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(Cl)cc1 15019819 YGWWVKSJMKEQAO-UHFFFAOYSA-N 480.015 3.648 0 40 JHAB O=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 15882603 WZGTUAXERORRAO-JOCHJYFZSA-N 452.917 3.728 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@@H]1[C@@H]1CCCN12 15998937 CTJUCMWBVGATGH-MPWBWRNSSA-N 479.964 3.503 0 40 JHAB Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1 16066793 WBJBVCGRXVYPCU-UHFFFAOYSA-N 457.577 3.700 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 17156032 NIGJUKOPQJZKHW-UHFFFAOYSA-N 464.515 3.907 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)[C@H]1c1ccccc1OC 19178964 YZEWDGXKJKYEAK-XUZZJYLKSA-N 478.545 3.614 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1Cl 19934512 PQPFBCSIEBSCBE-UHFFFAOYSA-N 471.966 3.936 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)cc1C 20018143 JKBUDDBREZCMOI-MRXNPFEDSA-N 450.988 3.935 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 20020675 VWTDVRGUCFFZIR-INIZCTEOSA-N 458.511 3.891 0 40 JHAB COc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 20109177 WFFZDKSYJFLLKN-UHFFFAOYSA-N 478.593 3.910 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 21094642 JLUYHXHEXLUKPV-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB COc1cccc(COC[C@H](O)CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1 22546892 ALMDSQFDWQFRDT-HSZRJFAPSA-N 453.608 3.514 0 40 JHAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=S)NC(=O)c2c(OC)cccc2OC)cc1 22716197 PAEZWAJSPBSQJL-UHFFFAOYSA-N 479.558 3.997 0 40 JHAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)c1 22742689 OBSWVQFDPJTNMU-UHFFFAOYSA-N 485.347 3.919 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 23385339 QGZWOOXEFQPFQQ-UHFFFAOYSA-N 495.505 3.676 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc3c(c2)OCCO3)cccc1C(=O)N1CCc2sccc2C1 24434537 BWKFFPJBOHTVRP-UHFFFAOYSA-N 470.572 3.827 0 40 JHAB CNC(=O)[C@@H]1CN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc2O1 24986294 IKQNERMOYJUNMZ-SFHVURJKSA-N 482.890 3.510 0 40 JHAB CC(C)c1noc([C@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 27767311 IEWIPGBDEFMAHZ-LBPRGKRZSA-N 466.913 3.933 0 40 JHAB COc1ccccc1Nc1nn(CN2Cc3c(OC)ccc(OC)c3[C@H](O)C2)c(=S)s1 31783473 DYSZDSARENPMJT-OAHLLOKOSA-N 460.581 3.950 0 40 JHAB Cc1ccccc1OCCN(C)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O 32788624 RYRJPCVWDVSRDB-UHFFFAOYSA-N 459.340 3.671 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)OCc2nc3c(C)cccc3c(=O)[nH]2)[C@H]1c1ccc(OC)cc1 32830134 IOUVYWGOQDDEFH-GBXCKJPGSA-N 463.534 3.673 0 40 JHAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCCCc1ccccc1 32945208 YOPYFUSEFCOHPA-UHFFFAOYSA-N 470.522 3.532 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 33937230 CSSGBKLTMKIRJP-VWNXMTODSA-N 492.580 3.695 0 40 JHAB COc1ccc(OC[C@@H](O)CN(Cc2ccccc2)C[C@H](O)Cn2ccc3ccccc32)cc1 35048281 BYWXMQUZGWGPCS-DQEYMECFSA-N 460.574 3.953 0 40 JHAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2Oc1ccc(I)cc1 35682675 HMMLUKKGDLVQQL-INIZCTEOSA-N 452.292 3.713 0 40 JHAB COc1ccc(NC(=O)CN2CCC(C(=O)Nc3ccc4sc(C)nc4c3)CC2)cc1OC 38581051 BXKNBPYELUXNEH-UHFFFAOYSA-N 468.579 3.911 0 40 JHAB COc1ccc(CCNC(=O)c2nnn(Cc3nc(-c4ccc(C)cc4)oc3C)c2C)cc1OC 44168604 MIGYZZWLJDNIIY-UHFFFAOYSA-N 475.549 3.896 0 40 JHAB COc1ccc(OC)c2[nH]c(C(=O)N3CCN(C(=O)CCc4c[nH]c5ccccc45)CC3)cc12 49543276 YDUDTROUWDYVGI-UHFFFAOYSA-N 460.534 3.584 0 40 JHAB biogenic CCOc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1 57493687 FLEADHLLOAHXJR-UHFFFAOYSA-N 455.561 3.566 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(OC)ccc2Br)ccc1OC 58246437 YFXIVBBTWPEULM-UHFFFAOYSA-N 471.373 3.749 0 40 JHAB CC(=O)c1ccc(OCC(=O)NCc2cccc(NC(=O)COc3ccc(C(C)=O)cc3)c2)cc1 58310179 DSDUWRVAVFEJNJ-UHFFFAOYSA-N 474.513 3.805 0 40 JHAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)CCC(=O)c3ccc4c(c3)OCCO4)C2)cc1 60369323 KHPDFOLQRPOIPA-IBGZPJMESA-N 465.550 3.789 0 40 JHAB Cn1nnnc1Sc1ccc(Br)cc1NC(=O)/C=C/c1cnn(-c2ccccc2)c1 68805746 ZROUQVAZNJGKLN-JXMROGBWSA-N 482.367 3.961 0 40 JHAB O=C(NC[C@@H]1CCCCN1Cc1ccccc1)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 84536004 OOUGEVGPMSIISH-NOZRDPDXSA-N 451.586 3.778 0 40 JHAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)O[C@@H]1CCS(=O)(=O)C1 98000966 MMJDVQVDTXFUKU-GDLUXTLDSA-N 477.538 3.609 0 40 JHAB O=C1[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 100881255 NTKOUJLHCJQYPK-IRLDBZIGSA-N 490.313 3.960 0 40 JHAB COc1ccc(OC)c(Nc2cnn(C34C[C@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)c1 101314532 LKICVQOKNMYJIT-UWHPALSXSA-N 459.930 3.894 0 40 JHAB COc1cc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c(C(=O)OCc2cc(=O)n3ccccc3n2)cc1OC 104805405 SVZAQTWZTKUTGN-OKZBNKHCSA-N 491.544 3.834 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3C)C2)cc1OC 108972195 DSONJYHMGRIZID-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(C)c1Br 139088969 RULOIZRQRAPTAE-CQSZACIVSA-N 463.303 3.740 0 40 JHAB COc1ccc(CCNc2ccc(S(=O)(=O)NCc3ccccc3)cc2C(=O)O)cc1OC 217605653 CXDDNNLHZSEDBZ-UHFFFAOYSA-N 470.547 3.535 0 40 JHAB COC(=O)c1ccccc1NC(=O)COc1c(Br)cc(C(=O)O)cc1Br 217738348 USEUYMWTGNVPKV-UHFFFAOYSA-N 487.100 3.714 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2ccc(F)cc2)CC1 222584164 IMBIVOKTUIMRJW-UHFFFAOYSA-N 454.951 3.942 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccccc1Cl 223218192 DUUKTNGYFDAZIC-UHFFFAOYSA-N 450.988 3.772 0 40 JHAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 224170496 USJQUHKOOCLVPX-HNNXBMFYSA-N 464.609 3.701 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224175117 OCUHGMOYIHXGBY-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1 224262554 KNFDQKUNFCNCGD-UHFFFAOYSA-N 477.435 3.672 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1NS(=O)(=O)c1ccccc1 224561941 NFVZQYCMIZZLKF-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOCc2ccccc2)S1(=O)=O 224570098 NYJNZJBRZJEMRJ-UHFFFAOYSA-N 462.571 3.949 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)O2 224838282 BPEGPBRBUNJHBL-VWLOTQADSA-N 499.677 3.813 0 40 JHAB O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O 226388944 JNASBIMPKSETBB-DNGWBSEMSA-N 464.521 3.805 0 40 JHAB COc1cc(CN(C)C[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OCCCN(C)C 257234010 GRSAHDFRCSULTH-IBGZPJMESA-N 494.558 3.887 0 40 JHAB COc1ccc([C@H]2CN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)CCN2C(C)=O)cc1 257240052 HRWBTOTVBSEIAM-RUZDIDTESA-N 474.561 3.757 0 40 JHAB CCS(=O)(=O)N1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 257246387 ITXLLXRKGLXUTM-QFIPXVFZSA-N 457.036 3.862 0 40 JHAB COc1ccc(Oc2cccc([C@H]3CN(C(=O)c4ccc(-n5cccn5)nc4)CCO3)n2)cc1 257246890 IWIILUFZRZTFCO-JOCHJYFZSA-N 457.490 3.677 0 40 JHAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)C4CCCCC4)CC3)n2)[nH]n1 257282950 OWAPRCUETAWCEC-NRFANRHFSA-N 494.688 3.755 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)c1 257298749 RNDIJQVXROJUSK-HXUWFJFHSA-N 460.534 3.849 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 408617925 HUWVFLJTNMKNLU-UHFFFAOYSA-N 463.987 3.679 0 40 JHAB CCCCCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408623049 OPORHHBSHFPGNL-UHFFFAOYSA-N 450.988 3.772 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)c1 408667168 QKEIZIHCRXQJSY-COPCDDAFSA-N 460.530 3.942 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 408701435 XXVPAMKLFWQVEV-UHFFFAOYSA-N 463.987 3.905 0 40 JHAB C[C@@]12C[C@H](c3ccccc3)N(CC3(O)CCN(c4ccccc4F)CC3)[C@@H]1CCC[C@@H](O)[C@@H]2O 585282264 CFHJYNFBNPQDIC-KUDLYRENSA-N 468.613 3.885 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CN3CCC(C)CC3)CCO2)C1=O 643556985 RXYVYRYRDMMXBR-GDLZYMKVSA-N 499.696 3.750 0 40 JHAB CCCc1cc(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)no1 643560179 ODNGLMJTTSEDIJ-UHFFFAOYSA-N 497.061 3.803 0 40 JHAB CC(C)N1CCOCCOc2ccc(C(=O)NCCCCCO)cc2Cc2cccc(c2)C1 643580613 XYELAPWFENYSFY-UHFFFAOYSA-N 454.611 3.789 0 40 JHAB COc1ccc(C(=O)[C@@H](NCCc2c[nH]c3ccc(OC)cc23)c2oc(C)cc(=O)c2O)cc1 1547139308 MTLUPLVAQHXUNG-HSZRJFAPSA-N 462.502 3.909 0 40 JHAB biogenic O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)S(=O)(=O)c1ccccc1F)OCCO3 919563 PNRSKXXNNXNADX-UHFFFAOYSA-N 486.546 3.891 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 1099447 IQWZMGAUORZBAT-UHFFFAOYSA-N 458.367 3.536 0 40 JHAB CCCCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)ccc12 2117062 GMVSKSLBSAPQQF-HXUWFJFHSA-N 457.910 3.980 0 40 JHAB biogenic CSCC[C@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)O 2275435 WNTOYMIYHAEKCQ-XIDKLXSXSA-N 477.380 3.543 0 40 JHAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 2626141 ILHMTMWXYWXMQU-QGZVFWFLSA-N 466.295 3.644 0 40 JHAB Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21 2691043 ICAFQDJDBKHZEA-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c1 3273686 ODXUVASXTGFQSU-UHFFFAOYSA-N 475.453 3.679 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C(=O)c3cccc(N)c3C2=O)c1 3309505 BZCZDZWLSFMVBD-UHFFFAOYSA-N 483.933 3.574 0 40 JHAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(Cl)cc1Cl 3346809 RDQUXZHVEYNIFY-UHFFFAOYSA-N 472.133 3.743 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Br)sc2c1CCC2 8402790 BGKLABIYBTVZBT-UHFFFAOYSA-N 452.326 3.972 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 8587433 QDUDKTFARZOFOK-UHFFFAOYSA-N 476.042 3.539 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1 8826105 ROIGHPJSBNBDGL-UHFFFAOYSA-N 452.989 3.978 0 40 JHAB COc1ccc(C(=O)N[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)C(C)C)cc1 8878883 GOONWJMCEJSXKY-IBGZPJMESA-N 461.444 3.688 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCC1 8881326 RYONYMULSUUXCB-DUXBZUBYSA-N 475.607 3.811 0 40 JHAB COc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)cc3C)c3sc(C)nc3c2=O)cc1OC 8955806 DLEWEKORCRJEPQ-UHFFFAOYSA-N 492.601 3.821 0 40 JHAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 9120213 MDDGRDSAWHEOIJ-AWEZNQCLSA-N 487.603 3.998 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NCC(=O)Nc2cccc(Br)c2)c1 9121136 JYGHWWATMPLTKT-UHFFFAOYSA-N 454.390 3.839 0 40 JHAB O=C(Cn1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O)Nc1ccccc1 9124972 JWFFEXINZPFKQV-UHFFFAOYSA-N 487.581 3.878 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 9154996 RHPIMHAPALHNIF-OFNKIYASSA-N 469.563 3.938 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1cnc(Cl)c(Cl)c1 9283495 FONOSOKTZAHHQP-UHFFFAOYSA-N 499.420 3.652 0 40 JHAB O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9284434 KUSRHJBHUZKWBP-UHFFFAOYSA-N 488.896 3.521 0 40 JHAB Cn1cc([C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 9289198 XTBYQKYOXKSCHU-SANMLTNESA-N 453.498 3.769 0 40 JHAB Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9302511 ZRXFVDQXJFJZLC-UHFFFAOYSA-N 474.468 3.544 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccccc2N2CCCC2)nc2cc(S(N)(=O)=O)ccc21 9366851 XQQPSKVSGXXLIL-UHFFFAOYSA-N 487.651 3.815 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)CC1 9390495 HJTUPDLSOGVFCM-UHFFFAOYSA-N 482.071 3.927 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@@H](C)C(=O)N4CCCC4)nc3c2)cc1 9467449 BLGYPKLNIMIYHT-AWEZNQCLSA-N 461.565 3.740 0 40 JHAB CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)no3)c2)cc1 9468093 CETMBDQAUAVKLE-UHFFFAOYSA-N 471.535 3.922 0 40 JHAB COc1ccc(NC(=O)CN(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCCCC1 9491312 UZOLRNQMOWAJQG-UHFFFAOYSA-N 483.993 3.733 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1 9509159 KNGWMNHQXRJHRY-UHFFFAOYSA-N 457.581 3.858 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2c(F)cccc2Cl)cc1 9642064 TUCCWVWDTPTNRV-UHFFFAOYSA-N 454.951 3.741 0 40 JHAB CC(C)Cn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc21 9647206 YAGSPCCLAXJHEH-UHFFFAOYSA-N 450.486 3.957 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1OC 9708324 QOOUJEPAPIUWKG-IBGZPJMESA-N 451.548 3.624 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2Cc2cccs2)cc1 9711858 VBXMUQRXSMQWOJ-UHFFFAOYSA-N 480.575 3.775 0 40 JHAB O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)C1(c2ccc(Cl)cc2)CCCC1 9822802 SMSFEIOMADOSSK-UHFFFAOYSA-N 475.980 3.923 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(F)cc1 9873497 XCXWUUMJRRWIAN-SFHVURJKSA-N 454.527 3.848 0 40 JHAB CCn1c(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)nc2sc3c(c2c1=O)CCCC3 9961053 HZEFZSWGIJBBGU-GOSISDBHSA-N 497.642 3.575 0 40 JHAB NC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCCC2 12354736 JTPACBWQQHXPJP-LBPRGKRZSA-N 488.056 3.623 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(Br)cc2C)cc1 12699290 VVIPOXXZXHZXFQ-UHFFFAOYSA-N 467.385 4.000 0 40 JHAB O=C(NCCN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1)c1ccco1 12813725 DSMKYUAQTCSDCX-UHFFFAOYSA-N 451.527 3.642 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030894 JCRYUSQLRFKSCJ-SANMLTNESA-N 486.576 3.772 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13141054 OTRFMPABRJMPAZ-UHFFFAOYSA-N 493.651 3.534 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 13163839 JFNGCUZFESNMKR-UHFFFAOYSA-N 460.534 3.768 0 40 JHAB CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501576 NQBBIVXRFAEROG-UHFFFAOYSA-N 480.590 3.653 0 40 JHAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13505498 QUOMQJAUYGIGSJ-SANMLTNESA-N 472.568 3.975 0 40 JHAB Cn1c(SCCN2CCCC2)nnc1[C@H]1CCCN1C(=O)Cc1c(F)cccc1Cl 13565258 NUHLPOJMGDLUBH-GOSISDBHSA-N 451.999 3.702 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 13576416 DSQVZRMIUYRHPT-MOEXGYKKSA-N 465.314 3.997 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1)Nc1ccc(Cl)cc1 13579046 HGUAOLRXNVISFD-RBUKOAKNSA-N 456.882 3.741 0 40 JHAB O=C(Nc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 14244308 XLPDFOGTRMKMCN-UHFFFAOYSA-N 458.765 3.641 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)CC1 14305571 KRNRNNBDBCMICI-UHFFFAOYSA-N 455.558 3.931 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 14943572 JXYUNDORNGMXEL-YTEUAAESSA-N 477.564 3.708 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 16293419 SOZSFHGMMDVLEC-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 16750782 MVMQOJYZGRZEIG-DEOSSOPVSA-N 496.535 3.607 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(OC)cc2OC)c2cccs2)cc1 16954365 IKLZCDRXRYZALG-OAQYLSRUSA-N 461.561 3.719 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCc3ccc(F)cc3)c12 16992936 GEOZQLCIXWIWOG-NRFANRHFSA-N 492.576 3.878 0 40 JHAB C[C@H](c1ccccc1)N(C)C(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 18124492 MAYHVLAWUAOQOK-LJQANCHMSA-N 468.623 3.900 0 40 JHAB Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)c1 21751373 WFZUYHNJHJDRFM-UHFFFAOYSA-N 480.634 3.775 0 40 JHAB COc1ccc(C)cc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21763100 BVPUTAWDIJKMOJ-UHFFFAOYSA-N 451.445 3.816 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 22429136 IMEKKZACEBZBBK-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB CN(Cc1cccc(Cl)c1)C(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 22678791 AWEORSQURDHORJ-UHFFFAOYSA-N 470.938 3.583 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](N3CCN(CCOc4ccc(Cl)cc4)CC3)C2=O)cc1Cl 22807635 NAPXVNPZSRLNAS-NRFANRHFSA-N 462.377 3.630 0 40 JHAB COc1ccc(-c2nnc(SC[C@H](O)COCc3ccc4c(c3)OCO4)n2C(C)C)cc1 24085990 MROSYVQWFCTQOY-GOSISDBHSA-N 457.552 3.933 0 40 JHAB CSc1nn(-c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2)c(=S)s1 25424852 DOQYIDXEFJLRFH-UHFFFAOYSA-N 461.546 3.909 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(C)Cc2ccc3c(c2)OCO3)c1 25862145 HNYQQIVFOLJSQV-OAHLLOKOSA-N 482.002 3.558 0 40 JHAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2cccc(C)c2)c(C(=O)OCC)c1C 32109325 UAANFEJPEAHHSL-UHFFFAOYSA-N 464.565 3.610 0 40 JHAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)ncn2)cc1 33311941 TVBNTVIUMSNZKS-UHFFFAOYSA-N 472.593 3.792 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)Cc2ccc(OC)cc2)n1CC 33516860 JREWKXHXSJCANC-KRWDZBQOSA-N 497.621 3.856 0 40 JHAB CN1CCC(N(C(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)c2ccccc2)CC1 36390492 COBNUYREHAQWPP-UHFFFAOYSA-N 470.367 3.563 0 40 JHAB CC(C)N(C[C@@H]1CCCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)C1)C(=O)OC(C)(C)C 40152742 XLUPCMSDVBEJKL-HXUWFJFHSA-N 471.598 3.833 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1ccc2c(c1)CCC2 57494124 YAQRQQPWMIEGQJ-UHFFFAOYSA-N 451.573 3.656 0 40 JHAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C)cc1Cl 64817604 OAWJUGIVYSIBPY-UHFFFAOYSA-N 479.968 3.531 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67208250 OOHHHHYVTYLDRB-UHFFFAOYSA-N 466.339 3.830 0 40 JHAB CCOc1ccc(CC(=O)OCC(=O)NCc2ccccc2Br)cc1OCC 72330952 FXONJRXZAMIISI-UHFFFAOYSA-N 450.329 3.649 0 40 JHAB Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCC[C@@H](c3nnc(-c4ccccc4F)s3)C1)CS2 77197935 GRGSJFJNSGIXCH-CVEARBPZSA-N 485.610 3.961 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O 77197974 GCZRLUNBJRTFII-UHFFFAOYSA-N 463.925 3.958 0 40 JHAB CCc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)N2CCOCC2)cc1 100150403 UZGYXLOLRQBFBZ-YNJKOYDBSA-N 498.373 3.762 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccccc4)=NN(c4ccccc4OC)[C@H]3C2=O)cc1 100909666 IQJNBQQCXJXSGV-ISKFKSNPSA-N 469.497 3.711 0 40 JHAB CC(=O)N1CCc2ccccc2[C@@H]1c1c(O)[nH]c(=S)n(-c2ccc(Br)cc2)c1=O 100915493 HYXJQCPALSORCJ-GOSISDBHSA-N 472.364 3.857 0 40 JHAB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 107555193 INGKNSUNEDLSBH-INIZCTEOSA-N 479.562 3.693 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c2ccccc12 222609468 HBTQAOIZWMQUJP-UHFFFAOYSA-N 468.575 3.743 0 40 JHAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 222767236 JBGJQTSTTFTPDC-AWEZNQCLSA-N 476.360 3.533 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223148929 KEELDSSKFZHHGD-OAQYLSRUSA-N 494.057 3.828 0 40 JHAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223201496 OGLSHLCUPDYMOW-BJKOFHAPSA-N 492.601 3.735 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1CCCN1CCOCC1 223340280 ZYNJHCRYWIKLHS-JWQCQUIFSA-N 479.650 3.988 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1 223791623 MERAZSOBJFAGFM-QHCPKHFHSA-N 474.623 3.830 0 40 JHAB CN1CCN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)cn2)CC1 224023133 DPIXCZJYDZCLRB-UHFFFAOYSA-N 460.047 3.522 0 40 JHAB O=C(NCCOc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224209458 RUZNYRRTUFHHNH-INIZCTEOSA-N 471.406 3.730 0 40 JHAB COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)ccc1Cl 224639101 BMFUQHHNXRGGMN-UHFFFAOYSA-N 487.346 3.685 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccccc2)cc1OC 224685047 DBAIMJBFROZMMP-SFHVURJKSA-N 484.574 3.785 0 40 JHAB COc1ccccc1CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 224756885 WRPDHUWVEFIINX-RGEXLXHISA-N 452.532 3.861 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 224907239 HAIVZROJNRZDJN-QFIPXVFZSA-N 454.567 3.936 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225112568 OZQNDMJZEIZCFY-QHCPKHFHSA-N 487.666 3.711 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3cccs3)no2)cc1OC 225357455 XQDVWIGMFUSIAI-VBKFSLOCSA-N 496.570 3.964 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 225467790 LOSNNZSKASSDDJ-HXUWFJFHSA-N 487.666 3.692 0 40 JHAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226045349 RDXSNYGHTCYXHK-UHFFFAOYSA-N 482.602 3.862 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOc2ccccc21)c1ccccc1 226049367 HMRYXQVCCPOQGM-UHFFFAOYSA-N 452.532 3.625 0 40 JHAB CC(C)n1cnc2cc(C(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)ccc21 257247726 JAERMGSYFMGKMM-AREMUKBSSA-N 458.566 3.664 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C(C)(C)NC(=O)CCc2ccccc2)C[C@]12CCCCC(=O)N2 257257413 KPMPYBZPACSMCF-MUAVYFROSA-N 491.632 3.578 0 40 JHAB CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1 257297859 RJBQDSKJRWSGNX-NDEPHWFRSA-N 482.621 3.683 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 408548401 HRXKIPPEMOASLN-CXUHLZMHSA-N 479.714 3.747 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1Cl 408589727 FFIWLUPSEOTCIW-NSHDSACASA-N 461.765 3.807 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)Cc1ccc(Br)cc1 408602879 BDRONUOMGFQWPK-UHFFFAOYSA-N 476.190 3.612 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1 408617419 BAGUMXGRCIPRKG-VMPITWQZSA-N 496.460 3.613 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCCn1ccnc1 408626535 ZLOMVHBWLZDRGZ-UHFFFAOYSA-N 495.432 3.630 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408641473 LSYBRGAOJLVKRF-RYGJVYDSSA-N 496.947 3.987 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1 408694515 IXPFGLXXDJAASR-UHFFFAOYSA-N 457.596 3.888 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cccc(Cl)c1 408695942 WAOBGIBOWTVPLS-UHFFFAOYSA-N 463.987 3.761 0 40 JHAB COCCN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 409126019 LAIVQDXIXWLLMY-RVDMUPIBSA-N 454.289 3.765 0 40 JHAB COC(=O)c1ccc(Cn2cc(/C=C3/SC(=O)N([C@H](C)C(=O)OC)C3=O)c3ccccc32)o1 409393843 SQWIERVCPXJDAO-BUESGFEBSA-N 468.487 3.667 0 40 JHAB Cc1sc2nc(CCC(=O)NCc3cccc(NC(=O)NCc4ccncc4)c3)nc(O)c2c1C 588882936 QLNRAMICZVLCLX-UHFFFAOYSA-N 490.589 3.979 0 40 JHAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)[C@H](N)Cc3cccc(F)c3)CC2)C1=O 643561021 WUZZCOWKCWQRDL-RUZDIDTESA-N 495.639 3.958 0 40 JHAB CCN1CCC[C@@H]1CNC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 643573133 MJRMZAYLAOPACV-XMMPIXPASA-N 492.664 3.582 0 40 JHAB Cc1nc2ccccn2c1CC(=O)N1CCCCN(C)C(=O)c2cc(Cl)ccc2OCC1 1848441804 CHVMZXVBQLKESZ-UHFFFAOYSA-N 454.958 3.612 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc12 1373022 IWCAXDGLTOYXHO-UHFFFAOYSA-N 454.534 3.975 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1 2691691 BUVLBNZCIWAXTG-UHFFFAOYSA-N 484.480 3.760 0 40 JHAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 3277136 MWKXAJKETLTDKT-IBGZPJMESA-N 486.366 3.653 0 40 JHAB aggregator COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cc3ccccc3)n2N)cc1OC 3530562 HNIUTRUAWYUXNA-UHFFFAOYSA-N 475.574 3.998 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1 6288851 HURLBACRVTYQBY-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3ccccc3c2)c1 8687772 NHMOMGBLOPOWHY-UHFFFAOYSA-N 467.591 3.959 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 8778549 AZLHIHPUJLGXSC-QFIPXVFZSA-N 491.617 3.779 0 40 JHAB COC(=O)C1CCN(C(=O)CCc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)CC1 8879389 YNWUBVUHZGAPDC-UHFFFAOYSA-N 471.550 3.558 0 40 JHAB biogenic Cc1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1C1CC1 8894074 ATEGCWUWKLIXQB-ZDUSSCGKSA-N 484.047 3.869 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1 8897574 ZFBAMRVNNFIWNO-UHFFFAOYSA-N 475.014 3.923 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)NCCC(=O)Nc1nccs1)CC2 9184006 YHSUKJCARFGVBN-JOCHJYFZSA-N 466.563 3.846 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 9233727 NRTFNFICVDMJJL-SDHSZQHLSA-N 490.512 3.772 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2C2CCCCCC2)c1 9244889 OTVWWWYGIBPQBC-UHFFFAOYSA-N 479.672 3.709 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN(C)Cc3ccc(C)o3)c(=S)o2)c1 9283777 QJDKAKZGHITRRV-UHFFFAOYSA-N 450.586 3.894 0 40 JHAB CC[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1 9302505 GMLSOHZUBDHPAE-SFHVURJKSA-N 457.987 3.950 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1C(F)(F)F 9443780 VXQWWUSTJDGMGV-UHFFFAOYSA-N 483.512 3.579 0 40 JHAB O=C(Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O)NCc1ccc2c(c1)OCO2 9451725 ZRACWADVKFDYBE-UHFFFAOYSA-N 498.358 3.933 0 40 JHAB CCn1c(CN(C)Cc2c(C)nn(-c3ccccc3)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9468029 GRKDQLQJIXSXIF-UHFFFAOYSA-N 480.638 3.741 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H]2COc3ccccc3O2)ccc1C 9510032 CSZBJRMVKAGNKA-NRFANRHFSA-N 454.504 3.583 0 40 JHAB O=C(NCc1ccccc1)c1cc2ccccc2cc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1 9512735 UDZPPJNHFIFMIO-UHFFFAOYSA-N 497.551 3.726 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2ccc(OC)c(OC)c2)c1 9544567 MZEUMXMWNQBFKT-UHFFFAOYSA-N 489.638 3.906 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CC[C@H](C)C3)cc1 9599745 JTIYJQFQBMVPDY-HNNXBMFYSA-N 477.652 3.905 0 40 JHAB CCn1c(CSc2nnnn2C2CCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9715120 GTMYOOIGSPUWJM-UHFFFAOYSA-N 475.644 3.625 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)Cc1coc2cc(C)c(C(C)C)cc12)[C@H]1CCS(=O)(=O)C1 9818229 ZCAZPZDTWNVODR-MJGOQNOKSA-N 463.596 3.765 0 40 JHAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9834922 RKNPJAXSIPHMOU-AREMUKBSSA-N 490.947 3.676 0 40 JHAB O=C(N[C@H](c1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9875840 CPVQKECBSVDLEK-HXUWFJFHSA-N 478.412 3.616 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)cc2)c2ccccc2)cc1 10007636 HYUDYYGFOPBQAD-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB COc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10041788 DKICEIQNCWSDJN-CAOOACKPSA-N 487.420 3.716 0 40 JHAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1C 10112303 CWMDXDYTULIWDO-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128710 VCICDLKAOOZBSS-OAQYLSRUSA-N 472.950 3.655 0 40 JHAB Cc1ccc(C)c(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(F)cc2)C(=O)CS3(=O)=O)c1 10273678 ZYYMDOTWHPJJLU-VWLOTQADSA-N 464.518 3.604 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10357494 WOVXPXCGZQOAIP-KRWDZBQOSA-N 459.612 3.917 0 40 JHAB COc1cc(Br)c(CCNC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1OC 10456134 SBOGBGSFWUQHPU-UHFFFAOYSA-N 483.790 3.989 0 40 JHAB COc1ccc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1S(=O)(=O)NC1CC1 11074847 YITNKPLGHIFVGE-UHFFFAOYSA-N 451.548 3.547 0 40 JHAB CCOCCCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)nc2sc(C)c(C)c2c1=O 11124042 BCSGCVVDHUROBW-RHSMWYFYSA-N 494.683 3.998 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1cccs1 12412421 VFGWRCWFHNCKPA-VUHHOQONSA-N 472.591 3.997 0 40 JHAB COc1ccc(-n2nnc(C(=O)OCc3nc(-c4cc(OC)c(OC)c(OC)c4)oc3C)c2C)cc1 12415662 IYLHOWBRWNXTDO-UHFFFAOYSA-N 494.504 3.931 0 40 JHAB CCCCC[C@@H]1CCC(=O)N1CCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 12437129 LDUDXNOCHPPRAH-ZJSXRUAMSA-N 475.589 3.581 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)cc1C 12521426 QXNPWDPOSRUTOX-UHFFFAOYSA-N 479.558 3.858 0 40 JHAB C[C@H](NC(=O)CSc1nc2ccccc2n1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 12539592 IWDKPFHBTRLZOW-INIZCTEOSA-N 466.588 3.642 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 12750446 REKFYFLMQSCKJL-UHFFFAOYSA-N 453.520 3.744 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)C[C@H]4Sc5ccc(Cl)cc5NC4=O)CC3)n2)cc1 12769563 ISXAHNLBDDLDIW-HXUWFJFHSA-N 498.008 3.846 0 40 JHAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12775389 NHBWVYMZIDEWDX-UHFFFAOYSA-N 482.466 3.899 0 40 JHAB O=C(/C(=C/c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12783417 WIJBZABVZDFTQZ-LYBHJNIJSA-N 490.581 3.532 0 40 JHAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12811110 YRJKQUSQNRWLOA-UHFFFAOYSA-N 473.639 3.522 0 40 JHAB Cc1nc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c2c(-c3ccccc3)csc2n1 13128288 RERRTCYRWKGUFL-UHFFFAOYSA-N 469.592 3.782 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714680 HBEGBRFTYCKRPF-FQEVSTJZSA-N 470.422 3.887 0 40 JHAB COc1ccc(NC(=O)c2ccc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)cc2)cc1 14129670 BOWHUYCQYUTHSQ-AREMUKBSSA-N 473.485 3.643 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 14165095 AGMAKNGMJUZLAG-RPWUZVMVSA-N 471.557 3.830 0 40 JHAB O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ccc(O)c3ccccc23)CC1 16046707 UVJOJCDDGYCARE-UHFFFAOYSA-N 467.410 3.876 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)ncc1S(=O)(=O)c1cccs1 16842165 CSPWCXHMOUWTTN-UHFFFAOYSA-N 475.404 3.991 0 40 JHAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 19856697 JFUZNZIINFNGFI-UHFFFAOYSA-N 458.923 3.580 0 40 JHAB CCN(CC(=O)N[C@H](C)c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929970 NZPWBYICKOOFMB-OAHLLOKOSA-N 469.401 3.654 0 40 JHAB Cc1cc(I)ccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 20042978 QUSRSZSFVMNVFL-UHFFFAOYSA-N 456.305 3.527 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccc(O)cc2O)cc1OC 21178606 JZTRDXBNBWJSQW-GOSISDBHSA-N 482.514 3.711 0 40 JHAB CCCCNS(=O)(=O)c1cccc(NC(=O)[C@H](CC)n2nnc(-c3ccc(Cl)cc3)n2)c1 21703991 IJAZPDYDZZZOAM-IBGZPJMESA-N 476.990 3.662 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253557 VMYIXPUJGCVPAF-UHFFFAOYSA-N 498.557 3.709 0 40 JHAB COc1ccc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)cc1S(=O)(=O)N(C)C 22587231 DDDASUQXEFABEH-UHFFFAOYSA-N 459.572 3.647 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697603 VAXQAOLNKRIVPC-SANMLTNESA-N 481.568 3.568 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)c(Cl)c3)[nH]c2=O)cc1 23119049 OKJOPRLLUBLSTL-UHFFFAOYSA-N 493.994 3.558 0 40 JHAB CC(C)n1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3cccc(Cl)c3)nc12 23126112 KFGUXJOZJCTGDJ-UHFFFAOYSA-N 479.968 3.766 0 40 JHAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 23935519 GGSNJXMOPLDJDG-AREMUKBSSA-N 473.485 3.699 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc4ccccc4c3)C1=O)O[C@@H](C)C2 23956322 DIYRZNMIVWCNGW-YMGMXPECSA-N 487.556 3.645 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 23968103 XVQMRUTZFFCUNA-QHCPKHFHSA-N 488.613 3.623 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccc2C)CC1 24573766 BOXKTWQFMVUEQC-JOCHJYFZSA-N 460.043 3.844 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1 24780784 XHMSEVHJONCAFL-SFHVURJKSA-N 483.999 3.518 0 40 JHAB O=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 25487116 SBNURCAULCTHLF-LJQANCHMSA-N 484.350 3.684 0 40 JHAB O=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 31450220 DDLHYUJMDGLFEP-UHFFFAOYSA-N 492.576 3.630 0 40 JHAB CC(C)(NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(Br)cc1 32398429 MTDWVPROKYJKCD-CQSZACIVSA-N 459.340 3.625 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2C)cc1OC 32604121 DYABCAMUIWWAKR-UHFFFAOYSA-N 463.357 3.993 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640408 PTZAIYMRVHJJOB-AEFFLSMTSA-N 470.975 3.771 0 40 JHAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)OCC)o3)CC2)cc1 32649375 JNZLYLHYPKBDGE-UHFFFAOYSA-N 462.568 3.838 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)[C@H](c1ccccc1)N1CCOCC1 32745167 JGRXNXINYASTJS-VGOFRKELSA-N 486.041 3.806 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)cc1 33644197 AIONMYDUHXFOTB-INIZCTEOSA-N 481.578 3.522 0 40 JHAB O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1cccc(Br)c1 49009140 IQFIOMUJTAEEEM-UHFFFAOYSA-N 474.315 3.583 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1 57327959 IJMOKORDNWIKDJ-UHFFFAOYSA-N 455.580 3.734 0 40 JHAB C[C@@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(NC(=O)Nc2ccccc2)cc1 58167335 VJKJSCGQLCGSOR-OAHLLOKOSA-N 453.524 3.861 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 59306118 LVRJRWBRUNMNFB-JKALPCAWSA-N 456.926 3.591 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 67205239 SVLQMKFWYDZHCS-XMMPIXPASA-N 483.012 3.896 0 40 JHAB O=C1CN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC(=O)N1CCc1ccccc1 67695107 AXMUDTLNLKNUOA-UHFFFAOYSA-N 482.540 3.729 0 40 JHAB CC(C)C[C@H](C(=O)NCc1cccc(NC(=O)C2CCCC2)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 101813086 JFFBEEDPVHKFCO-XPWALMASSA-N 465.594 3.797 0 40 JHAB CC(C)C[C@H](C(=O)Nc1nc(CN2CCC(C)CC2)cs1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102020792 OELDJCGYYNBXMI-SLFFLAALSA-N 458.628 3.679 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Cl 205779215 YEVNTHCACUSEBE-VGOFMYFVSA-N 476.334 3.923 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCc2cc(Br)ccc21 222647872 NXLADDRBKVMGLW-UHFFFAOYSA-N 479.396 3.638 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 222686434 UDHQWVJARLNXKY-UHFFFAOYSA-N 484.574 3.817 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223474679 AAUADKHHPGWYON-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498684 BBPCPCGKOSIHNN-XMMPIXPASA-N 454.929 3.900 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223688722 KOTXNRPFPPYXPH-HSZRJFAPSA-N 487.666 3.526 0 40 JHAB Cc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224233784 SWHRIDFYSCSFJX-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(F)cc3)Oc3cc(C)ccc32)cc1 224508667 JSGJXHCDKYKCHM-DEOSSOPVSA-N 484.549 3.594 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224699427 GPJSAEMZUDMJCM-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccccc1 224816486 IBQIPAFWUZVEIZ-UHFFFAOYSA-N 493.629 3.868 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl 225479178 UYOKFWGWTCFFDA-UHFFFAOYSA-N 464.971 3.865 0 40 JHAB Cc1cc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)ccc1Br 225719931 KEJCNKVWIZODEA-UHFFFAOYSA-N 479.318 3.859 0 40 JHAB CCCOc1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OCC 254746668 YLZQCIKGGBXZNH-UHFFFAOYSA-N 497.573 3.579 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)Cn2ccnc2)CC[C@@H]1Oc1cccc(Cl)c1 257202780 ANKJIQMAGWFIQA-URXFXBBRSA-N 480.996 3.881 0 40 JHAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2C(=O)C(c2ccccc2)c2ccccc2)c1 257230007 GAIWLDHGVAWVGB-RUZDIDTESA-N 455.558 3.610 0 40 JHAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)CC[C@H]21 257327110 WZZFFDKWPMJVQV-RGSZASNESA-N 476.596 3.876 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1C(C)C 260939207 QUNTVIWUGYHJSP-GAJHUEQPSA-N 460.596 3.840 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(I)cc1 408552285 LGYKFLHXWAVWSA-ZDUSSCGKSA-N 480.327 3.750 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@@H]12 408656547 FITIUAFUDIYBPA-LDQIIQMXSA-N 464.905 3.837 0 40 JHAB CCn1c(SCC(=O)Nc2ccccn2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409135464 REIVHLYYEJHLAJ-FQEVSTJZSA-N 452.584 3.859 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)cc1 409412576 XVQUKBIUPKJZFY-SFHVURJKSA-N 487.603 3.589 0 40 JHAB CCCCc1c(C)nc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nn2c1C 515570965 SXAKPWGEISZINY-UHFFFAOYSA-N 456.591 3.664 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCO[C@@H](c3cccc(Nc4ncc(C)s4)n3)C2)cc1 2037834744 JQOLNKRIMBQNJL-LJQANCHMSA-N 458.565 3.555 0 40 JHAB O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Br 1336480 RPPKGELPURVLDK-UHFFFAOYSA-N 459.340 3.754 0 40 JHAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2C2CCCC2)cc1 1373888 BWKCHDWJQQLBCN-UHFFFAOYSA-N 486.576 3.912 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 1375751 GYOKUJWKQDPGJI-UHFFFAOYSA-N 466.567 3.652 0 40 JHAB CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 2239992 GZEHHMGDPISNDV-QHCPKHFHSA-N 457.548 3.881 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](Cc4ccc(OC)c(OC)c4)O3)cc21 2323979 APYPZMARWLPBIL-HNNXBMFYSA-N 456.470 3.629 0 40 JHAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(OC)cc1 2705651 KOJALLGDIUBPEQ-QGZVFWFLSA-N 493.994 3.774 0 40 JHAB CCN(CCCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)c1cccc(C)c1 2975209 CZKPJIIKPSTQKM-UHFFFAOYSA-N 482.606 3.909 0 40 JHAB COc1ccc([C@@H](CNC(=O)COc2ccc(F)cc2Br)N2CCCC2)cc1 3459068 DICBCOLAMXQRGX-LJQANCHMSA-N 451.336 3.929 0 40 JHAB COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc(OC)c1OC 4019235 NCVBDRZWFFMOTM-UHFFFAOYSA-N 476.411 3.964 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1C 6548846 WNSPKAMFBKRPNB-VWLOTQADSA-N 474.561 3.855 0 40 JHAB COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc(OC)c1OC 8606913 TZXVNKYWZJKZJB-FQEVSTJZSA-N 466.534 3.684 0 40 JHAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1 8706382 ZOCGVZWQSVSWMF-UHFFFAOYSA-N 486.981 3.896 0 40 JHAB COc1ccc(-n2c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc2-c2ccccc2Cl)cc1 8752676 IDMWUBWRFHFYHW-KRWDZBQOSA-N 459.959 3.908 0 40 JHAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8895880 LVCNEEFSAMSAGA-UHFFFAOYSA-N 479.513 3.798 0 40 JHAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc21 8959999 RFJFDQDBPKGYRZ-UHFFFAOYSA-N 463.534 3.719 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)C2=O)cc1 9260573 FMTLCKHWNIAMQH-PXLXIMEGSA-N 484.512 3.544 0 40 JHAB CCCc1ccc([C@@H](NC(=O)CNC2=NS(=O)(=O)c3ccccc32)c2cccs2)cc1 9314514 QMSSANIQQSFBIE-JOCHJYFZSA-N 453.589 3.645 0 40 JHAB CCCn1c(CCC(=O)N[C@@H]2CCOc3ccccc32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9466839 NVWODTXQYQYQED-OAQYLSRUSA-N 496.633 3.803 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCc2ccccc2)cc1 9493181 OXBSOODOBOFLKP-UHFFFAOYSA-N 452.532 3.539 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N(CCOC)CCOC)nnc2-c2cccc(C)c2)cc1 9512157 UBIXWNLJGKLVIH-UHFFFAOYSA-N 484.622 3.855 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c1 9516257 NSPMPKZNCDCTDM-UHFFFAOYSA-N 468.560 3.801 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 9545980 AGKSKDXYDWPLGT-HUUCEWRRSA-N 495.981 3.706 0 40 JHAB COC(=O)c1noc(C(=O)OC)c1OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C 9593669 CHIKGFLHXMAGAP-UHFFFAOYSA-N 460.870 3.630 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 9633435 SYLPOAAOTJIOFN-UHFFFAOYSA-N 473.576 3.864 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1 9665432 GZAKLFSOAXJRAN-HXUWFJFHSA-N 485.540 3.799 0 40 JHAB COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)c(C)c1 9703742 HIYMRRBKWDWROL-UHFFFAOYSA-N 488.540 3.763 0 40 JHAB CCOC(=O)c1sc(NC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc1C 9778524 WCRDGQAIEWEVFL-LLVKDONJSA-N 466.610 3.803 0 40 JHAB O=C(CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)OCC(=O)N1CCCC1 9884333 YFQUFGWGDFZJHG-UHFFFAOYSA-N 487.478 3.562 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)ccc21 9951611 PLDIZRGMBDPMLG-UHFFFAOYSA-N 479.587 3.503 0 40 JHAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 10050376 ANDWNFHBERJWHG-QFIPXVFZSA-N 460.555 3.631 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N[C@@H](c1ccc3c(c1)OCCCO3)C(C)C)C2=O 10277973 MIGALNZCGUTRNI-ONWYWGCKSA-N 457.571 3.552 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@H]1COc2ccccc2O1 12471626 YZXXTKMMZZWSMP-PKTZIBPZSA-N 474.985 3.594 0 40 JHAB COc1ccc(-c2nnc(CSc3nc4sc5c(c4c(=O)n3C)CCC5)o2)cc1OC 12498413 YJIUNFQPGKOSHC-UHFFFAOYSA-N 456.549 3.843 0 40 JHAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3cc(Cl)c4c(c3)OCCO4)n2)cc1 12552089 GZXCRURUJKRBFP-UHFFFAOYSA-N 479.967 3.787 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1NC(C)=O 12552436 GZNNXOFXWWULHN-UHFFFAOYSA-N 454.430 3.659 0 40 JHAB COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1S(=O)(=O)N(C)C 12553955 QXTRZCXKRGMQQH-UHFFFAOYSA-N 462.531 3.808 0 40 JHAB O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12807109 IIOLKWSGCXRDDT-FPYGCLRLSA-N 472.897 3.614 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cnc2c(cnn2C(C)C)c1 12997982 ADSRPWDVIPGVRK-UHFFFAOYSA-N 471.583 3.838 0 40 JHAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)cc1 13112607 DKXSXIODJNHXJW-UHFFFAOYSA-N 478.983 3.925 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 13501794 GOUMZPLOSAYOQF-WIYYLYMNSA-N 490.601 3.665 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3ccccc3OC)CC2)cc1 13504930 OGQUPHDIQQQNIR-AREMUKBSSA-N 470.577 3.650 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13678546 DWJFBRLOZQBUBZ-QFIPXVFZSA-N 456.951 3.655 0 40 JHAB O=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)NCCN1CCOCC1 15513415 QHXYNGYQCQODOJ-ZHACJKMWSA-N 450.970 3.713 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1 15728941 LTRFWKOAXUYTML-UHFFFAOYSA-N 470.620 3.594 0 40 JHAB CCN(C(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2)c1Cl)[C@@H]1CCS(=O)(=O)C1 16684635 ACMGHQGQAQUDCN-KBOKABMXSA-N 456.395 3.595 0 40 JHAB CCCCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@H](C(C)(C)C)C2 16741900 CTYOLVMVUAHAGL-LSDHHAIUSA-N 454.658 3.945 0 40 JHAB O=c1c2nnn(Cc3cccc(Cl)c3)c2ncn1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 16845465 WCBXARVANRZXPO-UHFFFAOYSA-N 487.829 3.807 0 40 JHAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 17334559 HFIUOFLPWWKEPA-UHFFFAOYSA-N 451.533 3.962 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(Cl)cc1 17719671 NSJBUNBJUSCWAB-WZYRSQIMSA-N 464.949 3.835 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)ccc2N1S(C)(=O)=O 20005087 JMDGFBTULXHGOC-CRAIPNDOSA-N 471.604 3.833 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1 20015577 MFENKQNFLCOQAW-UHFFFAOYSA-N 498.601 3.610 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 21577196 VQLAJRMMMTWOIL-VWLOTQADSA-N 455.562 3.590 0 40 JHAB C[C@H](OC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)C(=O)Nc1ccc2ccccc2c1 22104919 RFWHBKPOJGBTGA-XRHLQHRESA-N 473.529 3.653 0 40 JHAB C[C@H](OCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1 22185971 GVCFDVGQHSMKRJ-FQEVSTJZSA-N 470.635 3.860 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2ccccc2OC)N2CCN(c3ccccc3F)CC2)c1=O 22696942 ANPYHIDZXYBDGP-VWLOTQADSA-N 451.542 3.942 0 40 JHAB O=C(NCCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 25336498 QWCFKIFXAKFCAA-UHFFFAOYSA-N 469.383 3.754 0 40 JHAB COc1ccc(C(=O)N2CCN(C(=O)c3cccc(OCc4csc(C)n4)c3)CC2)cc1 29119720 ZVSMLDWVAHFUQL-UHFFFAOYSA-N 451.548 3.637 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCC(=O)N[C@H](C)c2cc3ccccc3o2)C(C)C)c1 32745183 LKVOVSLBQGLFAY-VOIUYBSRSA-N 482.533 3.625 0 40 JHAB C=CCOc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 34909777 QOPXBWGKMMVXOQ-YBEGLDIGSA-N 460.870 3.776 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)o2)cc1 35268862 WCKQBJQVOPZITB-UHFFFAOYSA-N 450.514 3.505 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)c1C 36410244 MQTYQWXUZBEKBI-UHFFFAOYSA-N 482.531 3.952 0 40 JHAB Cc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 41077437 QFCPFQHJZILGAJ-UHFFFAOYSA-N 466.592 3.538 0 40 JHAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 49001724 LQAJEITUQGDSJN-UHFFFAOYSA-N 487.603 3.529 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59444191 QTBFQJUWVAMWDW-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(F)cc(F)c4)c32)c(OC)c1OC 61719468 DWRQWCVLCQQORV-OAHLLOKOSA-N 458.417 3.954 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1 67218131 FMNGUAGSLFXIAE-UHFFFAOYSA-N 471.922 3.523 0 40 JHAB CCOC(=O)c1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC[C@H]2CCCO2)cc1 67293871 NDUXOBLIPQUMOR-FCSFWHPOSA-N 450.491 3.759 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)N[C@H](C)CCc2ccccc2)c(=O)c1CCO 67301317 PLZOXTBSNVLKAC-QGZVFWFLSA-N 487.522 3.910 0 40 JHAB CC(=O)Oc1ccc2c(C)c(CC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(=O)oc2c1OC(C)=O 101342560 RYRAXHMMBYNWAA-QUGAMOGWSA-N 469.534 3.922 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222580580 VXCCIWLWKZBIJE-ZJSXRUAMSA-N 487.666 3.526 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NC(c1ccccc1)c1ccccc1 222689850 NODFVSXPWAYPIW-UHFFFAOYSA-N 452.576 3.784 0 40 JHAB COc1cccc(N(C)C(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)c1 222930647 JZXWEEJOLNROBH-UHFFFAOYSA-N 454.548 3.501 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223362239 FBLTVCCRORXWIN-HXUWFJFHSA-N 490.387 3.923 0 40 JHAB CCOc1ccccc1CNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1 223601751 RAWMKVJBNYPOQD-HKWRFOASSA-N 450.491 3.783 0 40 JHAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223626477 DKKGQHSJPJEDLG-VQTJNVASSA-N 457.397 3.990 0 40 JHAB CCOc1ccc(-c2noc(CNS(=O)(=O)Cc3cccc(Br)c3)n2)cc1 223636764 SNYNRHJVWPQZFH-UHFFFAOYSA-N 452.330 3.517 0 40 JHAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 223731799 XWQQQMGQVJUMGS-DEOSSOPVSA-N 476.573 3.859 0 40 JHAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1C 223942077 UIYUQYCSKNCGLH-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224088436 FXPNTVPTCRYRLP-IBGZPJMESA-N 494.057 3.604 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 224169287 FHBWMMDXVSIVAZ-IBGZPJMESA-N 468.575 3.918 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CCCSc2ccc(Cl)cc2)cc1 224262360 AABFSJLTCSWQQY-UHFFFAOYSA-N 457.017 3.658 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224281759 SMTAPVPQRVEBSU-QFIPXVFZSA-N 494.057 3.666 0 40 JHAB COC(=O)c1cc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)ccc1Cl 224877651 KAJGSWQZDWNXRP-UHFFFAOYSA-N 494.997 3.881 0 40 JHAB Cn1c(=O)sc2cc(NC(=O)c3ccc(CN(c4ccccc4F)S(C)(=O)=O)cc3)ccc21 225064219 KKTVRCMZJLLBFX-UHFFFAOYSA-N 485.562 3.958 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225182452 GQTLIRQHXSRNIN-RTBURBONSA-N 494.057 3.746 0 40 JHAB Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c([C@@H]2Cc3ccccc3C(=O)O2)c1 256028049 QHDGQVUNQLRUOI-UPVQGACJSA-N 459.498 3.640 0 40 JHAB O=C(C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257239960 HRPBESBBBGXKAW-AVRDEDQJSA-N 460.933 3.638 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1C 260736851 JBQFQIQNJMRRDB-AEFFLSMTSA-N 450.988 3.935 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 260846692 XYVVQVSJGOYODL-UTKZUKDTSA-N 478.611 3.915 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4ccccc4C3)C2)cc1Cl 408635764 ACKNTNLVSJINBV-IBGZPJMESA-N 462.999 3.724 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408663521 PWLRUFXTVFRTBQ-IAGOWNOFSA-N 472.419 3.957 0 40 JHAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)OCCO2 408702865 ITMVWRZUROKPQU-UHFFFAOYSA-N 480.586 3.843 0 40 JHAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1 409057378 PAHAOCQEVQOAHC-DCFWFYTKSA-O 463.355 3.774 0 40 JHAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)NCc3ccccn3)[C@@H](/C=C\COc3ccccc3C1)C2 514287352 XLNLKQBZZGIYNS-JZODFCAHSA-N 490.648 3.659 0 40 JHAB O=C(O)c1cnc([C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)nc1COc1ccc(F)cc1 585265566 JSWYDRRZOPSZDR-OAQYLSRUSA-N 489.500 3.948 0 40 JHAB O=C(Cc1ccc(F)cc1)NC[C@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1 1565552130 LJHXJOBZLGNTBB-GOSISDBHSA-N 466.479 3.759 0 40 JHAB C[C@H](Cc1nc2ccccc2s1)NC(=O)[C@]1(C)C[C@@H](O)CN1C(=O)OCc1ccccc1 1636002453 CZLJYCHXFBZCGN-OSWMTFESSA-N 453.564 3.506 0 40 JHAB CCOC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@]1(C)OC)OCO3 1591346 LZOPSNNPWYXREB-PQNGQFLHSA-N 460.479 3.507 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl 2229582 YVQSRSCMXQQZFK-KRWDZBQOSA-N 461.301 3.972 0 40 JHAB CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2ccsc2c1=O 2909268 WQLAUTSESHQITR-UHFFFAOYSA-N 461.609 3.726 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)nc1C 3214811 SXMNPIXJDRBTAY-UHFFFAOYSA-N 489.575 3.998 0 40 JHAB Nc1cc(Cl)ccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3248158 SILLCIPMZHNKQG-UHFFFAOYSA-N 457.836 3.573 0 40 JHAB COc1cc(CC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC 3282563 QXBRXZCEGIERIA-UHFFFAOYSA-N 462.808 3.504 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 3342999 AQDRRURIFXYFPY-OAHLLOKOSA-N 472.544 3.936 0 40 JHAB COc1cc(OC)c(OC)cc1/C=C1/N=C(c2ccccc2I)OC1=O 3361310 UVPZZHLXQXWIMJ-RIYZIHGNSA-N 465.243 3.662 0 40 JHAB COC(=O)c1cc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)oc1C 3365787 IFEWTCQFYPXWNP-FMIVXFBMSA-N 481.526 3.883 0 40 JHAB CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 3516927 WFKAOCBLSDKXQV-UHFFFAOYSA-N 474.384 3.694 0 40 JHAB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(N)=O)C1 3617528 KZRXPYXEWABASO-VIFPVBQESA-N 452.399 3.861 0 40 JHAB CC[C@@H](C)N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1cccc(OC)c1 4355504 LEVHQIFTKUIVEY-IQGLISFBSA-N 475.549 3.718 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 8782416 HJBUDBBFBQKZAI-QUCCMNQESA-N 485.606 3.640 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 8791680 MTABIBHUHWDYAD-KYPHJKQUSA-N 484.600 3.837 0 40 JHAB biogenic Cc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2cnn(-c3ccccc3)c2n1 8825821 WLEBNTPCKIHYJC-UHFFFAOYSA-N 460.563 3.691 0 40 JHAB COc1ccccc1[C@H]1SCCN1S(=O)(=O)c1ccc(I)cc1 8833858 AYCURNVAPGZQOK-MRXNPFEDSA-N 461.346 3.736 0 40 JHAB CNC(=O)NC(=O)[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1ccccc1 9126165 CCFRWBNOKILOST-KDOFPFPSSA-N 473.002 3.832 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccccc3OC)ccc2OC)cc1 9217068 DBHJBRAZZZSJRJ-UHFFFAOYSA-N 456.520 3.694 0 40 JHAB O=C(CNC(=O)c1nccnc1-c1nc2ccccc2s1)Nc1ccccc1Br 9253246 ZHGXGVXSUWHCDE-UHFFFAOYSA-N 468.336 3.884 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2cccn2C)cc1 9254450 DDERGCJFCFGVLC-XMMPIXPASA-N 466.607 3.621 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 9284888 LNEUGHRZIVRKOA-KRWDZBQOSA-N 496.541 3.715 0 40 JHAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1 9431783 PCQDVEHJXVLKST-ZDUSSCGKSA-N 455.005 3.915 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc(C3CC3)nc21 9467798 IOLFMLRTQUDSTO-UHFFFAOYSA-N 494.042 3.751 0 40 JHAB O=c1cc(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2ccc(Br)cn12 9512166 BKFCSCNNMIUVMB-GOSISDBHSA-N 456.340 3.955 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 9539868 QVLKYQYFOCQYGC-IBGZPJMESA-N 485.606 3.560 0 40 JHAB CCn1nc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2c1=O 9577525 CHFNZMNUOKTIIB-UHFFFAOYSA-N 468.579 3.542 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)OCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)ccc12 9630745 CEPWKLMTENGCFR-GFCCVEGCSA-N 466.515 3.646 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 9631985 RDFDLISXKPNJEN-CYBMUJFWSA-N 471.362 3.962 0 40 JHAB Cc1cccn2c(NC(=O)[C@H]3Cc4ccccc4CN3S(C)(=O)=O)c(-c3ccccc3)nc12 9672214 LMBAZGFRYGCUQS-OAQYLSRUSA-N 460.559 3.635 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)ccc1C 9715602 CNFZUEAHPCFESM-QFIPXVFZSA-N 459.612 3.727 0 40 JHAB C[C@H](Sc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O)C(=O)N1CCc2ccccc21 9949023 DWIKYKXYHDFHJD-KGLIPLIRSA-N 488.407 3.610 0 40 JHAB Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 9956789 SIKNFVMWFKHROQ-UHFFFAOYSA-N 476.598 3.822 0 40 JHAB CC(C)(C)c1ccc(OCCCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 10031175 HOTHXCVIRPLAAM-UHFFFAOYSA-N 480.652 3.542 0 40 JHAB C[C@@H]1Cc2nc(SCC(=O)NCc3ccccc3)n(CCc3ccccc3)c(=O)c2S1 11726658 FTVYGLLWFIORKZ-QGZVFWFLSA-N 451.617 3.931 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2nc(CCCO)nc2N1 11859445 QYSVFPALUBBMBS-HXUWFJFHSA-N 468.355 3.893 0 40 JHAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 11997729 IENZMANBOIWUEP-UHFFFAOYSA-N 482.889 3.535 0 40 JHAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1[C@H]1CCS(=O)(=O)C1 12062496 ALXKMRGFDAXFSM-FKIZINRSSA-N 478.357 3.821 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1 12477523 WBVHOLLWROOQSY-QHCPKHFHSA-N 488.548 3.636 0 40 JHAB COc1ccc(-n2ccnc2SCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1 12530981 BDRCEOLGNCEIJE-UHFFFAOYSA-N 489.395 3.799 0 40 JHAB O=S(=O)(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc2c(c1)OCCCO2 12649841 VZPQIZBTNKYYAK-UHFFFAOYSA-N 473.576 3.609 0 40 JHAB CNC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1 12753256 HEODCXUZYVKYHV-XMMPIXPASA-N 465.575 3.711 0 40 JHAB O=C(CCCSc1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12913240 WILVGFZZNIDHMC-FQEVSTJZSA-N 483.615 3.679 0 40 JHAB C[C@H]1CCc2c(sc3nc(CCC(=O)NCc4ccc(CN5CCCC5)cc4)[nH]c(=O)c23)C1 13027884 KMDHCPIIANCNAH-KRWDZBQOSA-N 464.635 3.954 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1cccs1 13032549 MTLKBARDTIIYAN-QFIPXVFZSA-N 471.627 3.794 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 13064088 NEUXMWIDNOCFFC-UPVQGACJSA-N 480.613 3.988 0 40 JHAB Cc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 13117184 HTQMWDLTIQEONP-UHFFFAOYSA-N 478.614 3.968 0 40 JHAB Cc1cccc(Nc2nn(CN3CCN(S(=O)(=O)c4cccs4)CC3)c(=S)s2)c1 13120946 VPZQMKSMUULBAW-UHFFFAOYSA-N 467.667 3.752 0 40 JHAB CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2cccc(Br)c2)ccc1O 13135038 XJUPXGBMRFJWAX-UHFFFAOYSA-N 450.285 3.698 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13495585 VILHCQCFBWBLMY-FCHUYYIVSA-N 462.554 3.749 0 40 JHAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503128 OBQYOQATEHUPIF-NRFANRHFSA-N 497.658 3.524 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504962 XXYJEKRKCYVHQU-RUZDIDTESA-N 476.531 3.920 0 40 JHAB O=C(c1cccs1)[C@H]1[C@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 13545815 FOHCEMWNWDBGGA-XUJVJEKNSA-N 465.316 3.779 0 40 JHAB COc1ccccc1CN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)NS(=O)(=O)c1ccc(C)cc1 13582134 HUHILJANOJULGC-GOSISDBHSA-N 495.648 3.732 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1)N1CCCC1 14075220 CEFUXZBDZJNIJY-UHFFFAOYSA-N 480.659 3.969 0 40 JHAB COc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1S(=O)(=O)N1CCCC1 14121292 WUUBFVHSIHXFHN-UHFFFAOYSA-N 465.478 3.582 0 40 JHAB CC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 14463593 JYFDTUQPXPTEJG-UHFFFAOYSA-N 455.454 3.914 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCCc3ccc(Cl)cc3)cs2)c1 15881062 MQFLPZOOXXHHLZ-UHFFFAOYSA-N 459.955 3.967 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@@H]1CCCN12 15998917 AYRAODBRFZDFIE-NLJXWPIHSA-N 451.526 3.685 0 40 JHAB COc1ccc(C(=O)NCCCOc2cccc(C)c2)cc1S(=O)(=O)N1CCCCCC1 16709138 QTJZRAZDAOWNCD-UHFFFAOYSA-N 460.596 3.767 0 40 JHAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)nc12 17026789 XGFCQVSLMKHQRC-MRXNPFEDSA-N 475.592 3.665 0 40 JHAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 17167542 OFBVJAOFOKDQRH-RPCZKNTGSA-N 455.096 3.592 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 17304657 YRQVMYBGOKRHBX-UHFFFAOYSA-N 452.532 3.650 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCc2ccccc2C1)OCCO3 19375340 VFKLYIBXTBOTFK-VWLOTQADSA-N 484.560 3.549 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1OC 20010243 HMHHKXOXAKIQDA-GOSISDBHSA-N 460.596 3.905 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(SC)cc3)CC2)c1 20018087 YDWNBGJVANDVHN-MRXNPFEDSA-N 478.636 3.704 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1C 20416211 KNWPIRHTISGPPY-UHFFFAOYSA-N 495.577 3.582 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCC(=O)c3ccc(Cl)s3)c12 21441290 IMQUMGVEOZHMPV-ZDUSSCGKSA-N 493.994 3.731 0 40 JHAB Nn1c(Cc2ccc(F)cc2)nnc1SC[C@H](O)COc1ccc(-c2ccccc2)cc1 21480957 KDXIMYBSASXCDG-OAQYLSRUSA-N 450.539 3.921 0 40 JHAB COc1cc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccc4)nc23)cc(OC)c1 21663762 FMHSSVFJIJHEAB-UHFFFAOYSA-N 454.486 3.972 0 40 JHAB CCn1c(SCc2nn3c(=O)cc(C)nc3s2)nc2sc3c(c2c1=O)CC[C@H](C)C3 21667533 VGHNTUYNNAJCQZ-JTQLQIEISA-N 459.622 3.668 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(N2CCCC2)nc1 22389372 QCASWXNCEAROSZ-UHFFFAOYSA-N 478.574 3.694 0 40 JHAB COc1cc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1OC 22694576 UPANOGAHIOZFIM-UHFFFAOYSA-N 474.510 3.582 0 40 JHAB Cc1ccccc1Cn1nc2n(Cc3ccccc3)c(=O)c3ccc(C(=O)NCC(C)C)cc3n2c1=O 23126108 NXPJOUPEKSFMAZ-UHFFFAOYSA-N 495.583 3.602 0 40 JHAB CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 23908855 QWQCBPBKJCIYOX-VWLOTQADSA-N 465.937 3.798 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607332 OSJMEYYGKGDFOE-UHFFFAOYSA-N 478.014 3.659 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccc(F)cc3)o2)NC(=O)N[C@H]1c1ccc(C)o1 24839815 AJXCSASRPFOQJY-QFIPXVFZSA-N 498.463 3.927 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3ccccc3OCC(=O)Nc3ccccc3F)CC2)cc1F 25199120 VUOFIEQEWRZYQZ-UHFFFAOYSA-N 495.526 3.949 0 40 JHAB CCCOc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br 27824245 XWRUGCBYWNGBSH-UHFFFAOYSA-N 453.402 3.744 0 40 JHAB Cc1cccnc1-n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 29769479 ZYLDINPUSKTFMA-OAHLLOKOSA-N 460.515 3.937 0 40 JHAB C[C@H](C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 30852825 WWQOJIIDOTZXHV-CQSZACIVSA-N 467.378 3.650 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1Cl 30854824 VCCOFHZIHBMTNZ-UHFFFAOYSA-N 450.944 3.695 0 40 JHAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 31044119 VAMBEHZAPYHZGG-FKEBYFGASA-N 463.607 3.689 0 40 JHAB biogenic Cn1ccnc1[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1 32493551 QFQWBNNBFYPQRJ-RXVVDRJESA-N 454.933 3.971 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640144 GBRCJCUFWLHBIC-MOPGFXCFSA-N 464.012 3.670 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)cc1 32667991 ITLWJFFSHOLFDD-UHFFFAOYSA-N 495.509 3.973 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 32913226 CFAJZEHTRRZESK-JOCHJYFZSA-N 456.590 3.761 0 40 JHAB Cc1ccc(C(=O)N[C@H](C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)C(C)C)cc1 34702731 RSDVTLMGAHHKHQ-MEPUESOJSA-N 465.575 3.602 0 40 JHAB COc1ccccc1N1CCN(C(=O)COc2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1 35537608 GDVKCABOJUWXQJ-UHFFFAOYSA-N 452.942 3.842 0 40 JHAB O=C(Nc1ccc2c([C@@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c[nH]c2c1)c1ccccc1 36358363 HOXONWNCRGFUKA-SANMLTNESA-N 483.572 3.801 0 40 JHAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(N2CCCC2)n1Cc1ccco1 40051530 NVIVFTVEPNNQND-UHFFFAOYSA-N 452.005 3.985 0 40 JHAB C[C@@H](c1ccccc1F)N(C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C1CC1 40070300 LRJYEGGXAFPORN-IRXDYDNUSA-N 455.555 3.739 0 40 JHAB CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C2)c1 40152724 QRQLXAQIWTXRGK-IBGZPJMESA-N 481.659 3.791 0 40 JHAB COc1c(Cl)cc(C(=O)N2CCC[C@@H]2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl 40156348 ZIFXQGGZGVRAHQ-QGZVFWFLSA-N 486.396 3.686 0 40 JHAB Cc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c1 40400192 LBFHDAMXUNYMOX-HNNXBMFYSA-N 457.412 3.905 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44901482 IZLXTOGCALNMHG-DEOSSOPVSA-N 472.651 3.809 0 40 JHAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCc5ccccn5)C4)nc23)cc1 49421314 FZXXVASMAYKVQN-SFHVURJKSA-N 459.575 3.888 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)cc1C 57491231 LZQRVSZHBKODOZ-UHFFFAOYSA-N 453.951 3.801 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640792 USSIGPOMOPWBEE-DEOSSOPVSA-N 460.582 3.931 0 40 JHAB O=C(CN1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)CC1)Nc1ccccc1Cl 58169858 MTJVZHDSRGXWJY-UHFFFAOYSA-N 461.949 3.968 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccccc1 59246198 OPJLICLVQJUZJQ-JNCGISBCSA-N 496.588 3.944 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4ccnc4)c(F)c3)c2)C1 59422027 MUPJVYUSBJLOCB-IAGOWNOFSA-N 456.543 3.930 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NS(=O)(=O)c3cc(C)ccc3O)c2)c1C(F)(F)F 62592011 LVBAGBMAPQABRX-UHFFFAOYSA-N 469.441 3.883 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)CC1 67262284 CCYOGQWOKSXGFN-UHFFFAOYSA-N 499.615 3.917 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2cccc(OC)c2)cc1 67689955 PRAZLXORKXZBPE-UHFFFAOYSA-N 481.599 3.932 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CC=C(c3ccccc3)CC2)nc1N 71771947 WTDZSNQBGHFEMZ-UHFFFAOYSA-N 456.955 3.847 0 40 JHAB CCOC(=O)/C=C1/SCC(=O)N1CCSc1nnc(Nc2cccc(C)c2C)s1 97998909 ILEVYGBZSMQJDW-MHWRWJLKSA-N 450.611 3.971 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C(=O)OC)cc3)C2=O)cc1 102758505 OXQIDEMFQNVDET-KMDXXIMOSA-N 472.497 3.923 0 40 JHAB C[C@@H]1[C@@H](NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)CCC[C@H]1C 110522715 POUWGWGAHSEDQM-GUXCAODWSA-N 488.982 3.856 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216277272 NTFFQXAGEAHLTP-JOCHJYFZSA-N 483.634 3.536 0 40 JHAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)COc2ccccc2)cc1OC 222774371 WJYBQMUTOPQYQL-NRFANRHFSA-N 476.573 3.859 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223180587 IAKCFXMVAPAKRA-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 223843137 KRKULHMSVCAHAX-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB COc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C 224675554 NPYPWQVHLYMLKR-MRXNPFEDSA-N 463.372 3.778 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224735527 HKCGDRFNTCEVJH-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225236728 YVQHVXZNAWJAMB-QZTJIDSGSA-N 467.541 3.534 0 40 JHAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 257230084 GATJILQCRLZEBB-QFIPXVFZSA-N 452.942 3.650 0 40 JHAB CCc1noc(CCC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n1 257236767 HDSCYLURSFUWMD-JTQLPTLWSA-N 483.565 3.720 0 40 JHAB Cn1c(CNC(=O)CN2CCC[C@@]3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)nc2ccccc21 257342287 ZNZGCTCDEAKVGN-RUZDIDTESA-N 481.984 3.724 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2ccc(OC)cc2)C1 260740185 LTXZBKUQQHCCJT-SFHVURJKSA-N 481.014 3.807 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260973421 MYIGWDRYCXKNPB-KNQAVFIVSA-N 491.629 3.622 0 40 JHAB COc1cc(/C=C2\NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1Cl 408589191 DWMREUNQZAGANW-CHHVJCJISA-N 495.713 3.667 0 40 JHAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408593146 LQWWOFRLWCVWGR-CQSZACIVSA-N 455.374 3.789 0 40 JHAB CCCc1nc(S/C(=C\c2cc(Cl)cc(I)c2O)C(=O)O)n[nH]1 408630914 DRODKQLSQJTKJW-YHYXMXQVSA-N 465.700 3.939 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCC(=O)OC 409022587 BRBCMNSYJPIBJG-VIZOYTHASA-N 458.330 3.844 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(OC)c1O 409156805 OLEDBZJPRNIXMR-CXUHLZMHSA-N 493.335 3.847 0 40 JHAB Cc1cc2c(NC3CCN(Cc4cccc(OCCN5CCOCC5)c4)CC3)ncnc2s1 585295157 NLYOBSGECQZSOC-UHFFFAOYSA-N 467.639 3.787 0 40 JHAB CC(=O)Nc1ccc(C(=O)NC[C@@H]2CC[C@@H](C)C[C@H](O)C[C@@H](c3ccccc3)C[C@@]2(C)O)cn1 643553376 PHMVWUSUZXAWCM-AHEKCWSHSA-N 467.610 3.882 0 40 JHAB O=C(c1cc2ncccn2n1)N1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1 1150683615 ZULPVPJBQQZFDL-RXVVDRJESA-N 474.492 3.922 0 40 JHAB Cn1c(=O)n(CCOc2ccc(CN3C[C@H](O)[C@@H](Oc4cccc(Cl)c4)C3)cc2)c2ccccc21 1615192945 QTHQKNGMRKYKGF-UIOOFZCWSA-N 493.991 3.697 0 40 JHAB C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 941730 GERVBCWQXWBBHL-OAHLLOKOSA-N 490.899 3.737 0 40 JHAB Cc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3cccs3)c3nc4ccccc4nc23)cc1 2343644 IYGDZFWATMPCPW-UHFFFAOYSA-N 491.598 3.799 0 40 JHAB COC(=O)c1ccc(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)o1 2639891 RAHVXCJDFBUXIC-UHFFFAOYSA-N 485.514 3.573 0 40 JHAB CC(=O)N[C@H](NC(=S)Nc1ccccc1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl 2696727 KMBSFLQLWYIHBH-QGZVFWFLSA-N 485.780 3.606 0 40 JHAB Cc1c(Br)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCCCC4)nn1C 2777956 FWKBQGDTKDADFS-UHFFFAOYSA-N 464.389 3.614 0 40 JHAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3275308 FGBPBQMEKWVANK-UHFFFAOYSA-N 459.424 3.886 0 40 JHAB Cc1ccc(-c2csc(C3=C(N)N(c4ccc(S(=O)(=O)N5CCCC5)cc4)C(=O)C3)n2)cc1 3334949 GLIYXDLLQIOYAZ-UHFFFAOYSA-N 480.615 3.967 0 40 JHAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 3347865 GNGKVTCKNBQUFA-OAHLLOKOSA-N 465.535 3.662 0 40 JHAB CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 5706608 DXLVRAIEXIGTOD-FCHUYYIVSA-N 451.523 3.765 0 40 JHAB CCCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(S(N)(=O)=O)ccc21 6147936 SFJAGPCVETYODG-UHFFFAOYSA-N 462.597 3.606 0 40 JHAB CC1=C[C@@H]2[C@@H]3[C@@H]4C(=C(C)[C@@H]3[C@]13[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@](C)(O)[C@H]23)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]4(C)O 8214476 PZHWYURJZAPXAN-ILOFNVQHSA-N 496.644 3.802 0 40 JHAB in-vitro COc1ccc(C[C@@H](C(=O)Nc2ccc(I)cc2)[C@H](C)C(=O)O)cc1 8432459 UNTXCKRKTHFGCQ-YVEFUNNKSA-N 453.276 3.818 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)c2c3c(nc4ccccc24)CCC3)c(=O)n(-c2ccccc2)n1C 8692216 TWPJFORJAHCMNX-KRWDZBQOSA-N 470.529 3.705 0 40 JHAB CCOC(=O)C1=NO[C@H](CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 8762830 UFHHTQKIJBSTDL-INIZCTEOSA-N 457.335 3.897 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)CC1 8826290 HAGOOQHWXCYLOB-UHFFFAOYSA-N 482.606 3.529 0 40 JHAB COc1cccc(-c2nc(COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cs2)c1OC 8848518 IFXRSGYCXIVCQH-QGZVFWFLSA-N 452.532 3.919 0 40 JHAB O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)C1 9054293 SQLRESZUVCJVBC-RDPSFJRHSA-N 476.577 3.737 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc3ccccc3c2=O)cc1Cl 9120130 KASMXDUFIMEEBC-HUUCEWRRSA-N 473.982 3.776 0 40 JHAB C[C@H](Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1)C(=O)NCc1ccc2c(c1)OCO2 9206688 JLQJAXLSHQZNGW-INIZCTEOSA-N 491.635 3.561 0 40 JHAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9282257 MBQZJSRCBFOLJJ-UHFFFAOYSA-N 454.317 3.958 0 40 JHAB O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1cccc(F)c1 9320115 UWQXYOGRXXHEFB-HSZRJFAPSA-N 470.909 3.640 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1 9336500 YRHVOHJOEKIUFK-UHFFFAOYSA-N 472.574 3.503 0 40 JHAB CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(NC(C)=O)cc4)nn23)cc1 9415297 NCWZASNRTRIWID-UHFFFAOYSA-N 462.535 3.879 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)sc(C(C)=O)c1C 9442726 NVOQCWOOUJOFOW-UHFFFAOYSA-N 459.307 3.933 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2cc(Cl)ccc2s1 9508135 VRFNRPVCLPNKQC-UHFFFAOYSA-N 472.013 3.939 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12 9633926 ZBBCFAUTVGMBPR-UHFFFAOYSA-N 491.525 3.553 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9638368 DQVUQHGKAZKOGN-UHFFFAOYSA-N 498.649 3.541 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)NC[C@H](c4ccco4)N4CCCC4)c(=O)c3s2)cc1 9712017 HPQCUECKXWARKA-HXUWFJFHSA-N 478.574 3.680 0 40 JHAB CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)n2)cc1 9725387 JKIKNVRGYDHJII-HNNXBMFYSA-N 473.624 3.712 0 40 JHAB Cc1cccc2nc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Oc3ccccc3)cn12 9728071 RSKDWKJYWMNMPL-UHFFFAOYSA-N 492.557 3.708 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cc1ccc2c(c1)OCCO2 9766926 LQKCSWYDYORWQP-UHFFFAOYSA-N 475.611 3.516 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 9909152 JDWCSGWJMSLVQU-DEOSSOPVSA-N 499.567 3.863 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 9934497 XTZOWVCGQVBYJS-MHZLTWQESA-N 467.525 3.978 0 40 JHAB CCn1c(CSc2nc(-c3ccc(C)cc3)n[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 9969041 JJXCFUWCYCGUHT-UHFFFAOYSA-N 456.597 3.692 0 40 JHAB COc1cccc([C@@H](CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)N(C)C)c1 10139202 JGESXTKDIJFLOY-OAQYLSRUSA-N 467.639 3.952 0 40 JHAB CCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(F)cc2)n1 10186318 IKLYGVRKWCCUFB-NRFANRHFSA-N 466.538 3.950 0 40 JHAB Cc1cccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)c1 10273685 JNVMBMAPXFYNSO-XMMPIXPASA-N 466.946 3.810 0 40 JHAB Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1C 12141010 SCCFXTCHKSHUJN-UHFFFAOYSA-N 474.652 3.762 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc21 12371829 GFYDHQPFIFUYGV-UHFFFAOYSA-N 463.559 3.581 0 40 JHAB CCOC(=O)/C=C/C(=O)Nc1ccc(Oc2ccc(NC(=O)/C=C/C(=O)OCC)cc2)cc1 12403977 WNUWHDBCUNJIPI-WXUKJITCSA-N 452.463 3.595 0 40 JHAB C[C@@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C[C@@H](C)O1 12537844 ALDCUPGKATUOEM-HZPDHXFCSA-N 457.983 3.826 0 40 JHAB C[C@H](Sc1nnc(CCC(N)=O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12854497 ARIYPFWLOIPXSB-LAUBAEHRSA-N 495.605 3.787 0 40 JHAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12907547 WOTYXQVAJNJIHM-UHFFFAOYSA-N 470.950 3.606 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12998781 SWHRUCYSXNNFPY-UHFFFAOYSA-N 456.495 3.670 0 40 JHAB CSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)n1 13006461 HANRNKPKRPMYOJ-UHFFFAOYSA-N 451.939 3.931 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1OC 13083977 GSNDGYZSKBRSSR-MRXNPFEDSA-N 483.521 3.799 0 40 JHAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1SCC(=O)NCC1CCCCC1 13126163 BZGSMQYARWAQGW-UHFFFAOYSA-N 478.618 3.984 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500638 VGRAZILGWRWAMS-HSZRJFAPSA-N 466.586 3.528 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13500785 DGKHTRMTYQLVBB-QHCPKHFHSA-N 488.592 3.930 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc(OC)c1OC 13944331 VAVZGBZHLRSPJW-MRXNPFEDSA-N 482.562 3.954 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14227971 YVOAEKUKOCCLMS-UHFFFAOYSA-N 465.575 3.676 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc(Cl)cc2F)CC1)Nc1ccc(OC(F)(F)F)cc1 14305731 RWMCWNIBGXBOMH-UHFFFAOYSA-N 459.827 3.774 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1S(=O)(=O)NC(C)C 17961582 OAMWIODQAYOHLD-ZDUSSCGKSA-N 455.374 3.635 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 19824460 IIOOBUSPMYZGQC-HXUWFJFHSA-N 494.661 3.697 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1CCCN1CCOCC1 19882124 NJINJHGUZLKBTJ-NRFANRHFSA-N 456.901 3.853 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007448 TZNBLUVHWTWHCQ-DENIHFKCSA-N 482.602 3.779 0 40 JHAB CN(c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1)S(C)(=O)=O 20041234 VKZSRGWVQWPHGK-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB CCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCOCC3)cc21 20924239 MXYFIEKZPWCWQF-UHFFFAOYSA-N 458.555 3.837 0 40 JHAB COc1ccc(-c2nn3c(SCC(=O)Nc4cc(Cl)cc(Cl)c4)nnc3nc2O)cc1 22720576 KZJCUBGNFLSLLU-UHFFFAOYSA-N 477.333 3.938 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)CN3CCN(Cc4cc(C)on4)CC3)c2C)cc1 22788938 NXZMUPLVGQNRJQ-UHFFFAOYSA-N 450.583 3.653 0 40 JHAB CCNc1nn(CC(=O)Nc2cccc(C(C)=O)c2)c(N)c1-c1nc(-c2ccccc2C)no1 23125412 WWJZLVHAKTXIJZ-UHFFFAOYSA-N 459.510 3.764 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@@H](c2ccsc2)N(C)C)nn1-c1ccccc1C(F)(F)F 25331022 HYTLZFRNLKERRF-KRWDZBQOSA-N 450.486 3.654 0 40 JHAB Cc1ccn2cc(C(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)nc2c1 26173961 VWVJPIORHPNYHL-OAHLLOKOSA-N 476.455 3.682 0 40 JHAB CC1(C)Cc2c(c(-c3ccco3)nc3oc4c(=O)n(CC(=O)Nc5nccs5)cnc4c23)CO1 32075041 MEABVLYTPVQIPO-UHFFFAOYSA-N 477.502 3.744 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640118 JEAORLVGCYLSCM-ICSRJNTNSA-N 457.621 3.634 0 40 JHAB COc1ccccc1N1C(SCc2ccc(Br)cc2F)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640895 CEDDNCMVIAXYJI-NVXWUHKLSA-N 485.400 3.872 0 40 JHAB COc1ccccc1CN(C)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)cc(OC)c1OC 32731331 RBHKMUVHOUBMOS-UHFFFAOYSA-N 488.537 3.925 0 40 JHAB CCOC(=O)c1sc(N(C(=O)CN2C(=O)COc3ccccc32)c2ccccc2)nc1C 32832600 XLKXQGAUMFZAMF-UHFFFAOYSA-N 451.504 3.719 0 40 JHAB CC(C)c1c(NS(=O)(=O)c2ccc(Br)s2)c(=O)n(-c2ccccc2)n1C 32909191 IVDYQEXYJTYWGD-UHFFFAOYSA-N 456.387 3.924 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1C1CC1)Nc1ccc2[nH]c(C(F)(F)F)nc2c1 32933468 QCHKEQABUKNVQT-UHFFFAOYSA-N 451.478 3.839 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4F)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 33938642 IQBTZIBWLRYEFJ-YIIHUHPWSA-N 488.515 3.743 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)N(C)C)c1 36488175 DPVQTPHGUIRCED-HTAPYJJXSA-N 494.057 3.802 0 40 JHAB COc1cccc(C(=O)CSc2nc3cc(-c4cccc(OC)c4)sc3c(=O)n2N)c1 36646167 CGPVJUZEQUWNBW-UHFFFAOYSA-N 453.545 3.831 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Br)cc2F)cc1C 39986238 QQRRZSZLLDNNAB-UHFFFAOYSA-N 473.364 3.945 0 40 JHAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)cc(OC)c1OC 41158205 NOHBBXPKHOQZDV-INIZCTEOSA-N 498.557 3.941 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c2ccccc21 49590310 HGSCKEMFDOMHDZ-PMACEKPBSA-N 452.576 3.654 0 40 JHAB Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NC[C@@H](O)COc1cccc(C(F)(F)F)c1 58296689 NTDTYCSQEXAHRV-QGZVFWFLSA-N 451.445 3.924 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCN(CCc2ccccc2)CC1 62554431 BIELAMSINKCPIQ-UHFFFAOYSA-N 489.641 3.829 0 40 JHAB CN1CCN(C(=O)c2oc3ccccc3c2CSc2nccc(=O)[nH]2)[C@H](c2ccccc2)C1 62580102 PRACEWPLOZSHSH-FQEVSTJZSA-N 460.559 3.937 0 40 JHAB CC(=O)Nc1ccc(Br)cc1NC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 62626342 AWLQPPPSMCQDKF-UHFFFAOYSA-N 493.402 3.873 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2ccccc21 100873347 ZFZXZELSXHWGOT-AXUOHLPSSA-N 487.647 3.901 0 40 JHAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31 100901949 WAIVVPIJQYNADL-BNLCHGIRSA-N 494.569 3.959 0 40 JHAB CCCNC(=O)[C@H]1CN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c2ccccc2O1 103276767 GOSGAYVCACAYDK-JYFHCDHNSA-N 471.557 3.947 0 40 JHAB CCOc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OC 216415535 WHNQESKUUDJUPC-UHFFFAOYSA-N 488.650 3.693 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 218340500 NKXGHDZXRMARHC-OALUTQOASA-N 450.940 3.701 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 222638335 RYUGBSTVHVCSNL-OAHLLOKOSA-N 479.396 3.590 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccccn2)cc1OC 222885437 YZCSWWRCMGTMSU-GOSISDBHSA-N 465.525 3.514 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1C(C)C 223356726 MCYCFTVXRDQNFK-IBGZPJMESA-N 474.623 3.780 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1OC 223635778 IMBOCDLTRYWDNF-SFHVURJKSA-N 484.574 3.785 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224635241 KKDUDFXQCRZTCK-QHCPKHFHSA-N 490.069 3.794 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1 224861565 NBYDZISYIGDAFB-UHFFFAOYSA-N 467.263 3.752 0 40 JHAB Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1NS(=O)(=O)c1ccccc1 224997463 JPIKJMUMOFWEDA-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(C)ccc1C)S(C)(=O)=O 225116435 FGSQNAZXSGRDRJ-QGZVFWFLSA-N 461.609 3.883 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225508026 JOMGAQOLLZCCRG-AUSIDOKSSA-N 491.629 3.622 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225536293 KUQBWYHLSCLAOB-IBGZPJMESA-N 487.597 3.881 0 40 JHAB CC1=NS(=O)(=O)c2cc(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)ccc2N1CC(C)C 225867340 OQMDLJAQLHLELS-UHFFFAOYSA-N 498.634 3.577 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242437491 CCVGTPKYBPVLDW-WAOWUJCRSA-N 454.951 3.641 0 40 JHAB NC(=O)C[C@H]1CN(C(=O)CCc2ccccc2F)CC[C@@H]1Oc1cccc(Br)c1 257286941 PNSPZKVMSQGCIQ-JXFKEZNVSA-N 463.347 3.692 0 40 JHAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)c2ccccc2CN2CCOCC2)c1 257325185 WRWCXTGDGHWPSV-XMMPIXPASA-N 473.577 3.544 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1 260802547 PJDBMAMOEPOKNU-OAQYLSRUSA-N 485.650 3.627 0 40 JHAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260949342 WSUDPFFZRFNRKW-HTAPYJJXSA-N 472.607 3.759 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 408602851 BBEYHHCQVIOYCG-UHFFFAOYSA-N 455.511 3.614 0 40 JHAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1 408614640 FVBOELUMXOBEEF-SFHVURJKSA-N 463.559 3.743 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccc(F)cc2)cc1 408623085 OVAJVLSFCJATKC-UHFFFAOYSA-N 471.510 3.627 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408644360 STFGIKFHPGTSOE-IQWFGDOHSA-N 458.514 3.657 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1)Nc1ccc(Br)c(Cl)c1 408654094 JMJGHQJWQGNHFB-GFCCVEGCSA-N 457.752 3.765 0 40 JHAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408660053 LDHDRUHKCQKTJY-YUXAGFNASA-N 460.530 3.942 0 40 JHAB CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408821486 IBLNRDROVMGEAX-GOOXQAOHSA-N 476.598 3.896 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 409143714 DJLJNPYOEPZCTO-LBPRGKRZSA-N 470.831 3.902 0 40 JHAB Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C 409155981 JQIIHOOQIIYGJR-UHFFFAOYSA-N 467.595 3.673 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1 409330699 LCJZDQGKLHISTN-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB COc1cccc(OCC(=O)N2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c1 2037949647 KNCCSKHZOSWELV-UHFFFAOYSA-N 480.605 3.947 0 40 JHAB CC1=C(C(=O)Nc2ccc(I)cc2)[C@@H](c2ccc(F)cc2)NC(=S)N1 645526 UQTHHIJEFGDSSB-MRXNPFEDSA-N 467.307 3.862 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)n1 676878 CEAMYXJWHMIUER-UHFFFAOYSA-N 460.943 3.874 0 40 JHAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(Br)c1OC(C)=O 2061150 CXEJJPRWOCBQAS-LICLKQGHSA-N 459.321 3.543 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCOCC3)CC2)c1C 2632092 YOLXGXHZXZHNPC-UHFFFAOYSA-N 485.650 3.796 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1C 2975269 FCJRQMCRMRWABV-UHFFFAOYSA-N 480.590 3.534 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3229906 QSWRYCUFUAOYGB-UHFFFAOYSA-N 483.575 3.733 0 40 JHAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NC(=O)NC1CCCC1 3429885 CUDAXUVZUKHGKU-UHFFFAOYSA-N 468.604 3.796 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 4092936 WDNVGMPEQMKLAU-AREMUKBSSA-N 488.588 3.666 0 40 JHAB CCN(CC)CCCNC(=S)N(CCN(CC)CC)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6193082 NQVPAWIJWWWIJR-UHFFFAOYSA-N 473.731 3.895 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1 6237780 OXAATZUTCHRZIE-OXRZLYTFSA-N 459.354 3.715 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 8297827 ZWAIQBCJCBVWJS-RNIPGJKVSA-N 491.495 3.992 0 40 JHAB biogenic,in-vitro COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccncc5)c(=O)n42)c2ccccc2CC3)c1 8437357 FVTRFTKOTFQRHZ-KMBIYUNPSA-N 481.577 3.731 0 40 JHAB O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455446 PPJHQYJTNZAOGR-MJLGCCKJSA-N 461.366 3.667 0 40 JHAB O=C1CCCN1C(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 8645726 GTLNXOXSSBIJGW-UHFFFAOYSA-N 461.341 3.590 0 40 JHAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4nc5nccc(C)n5n4)cc3)sc2c1 8825515 CHEJVMOEZSVMOE-UHFFFAOYSA-N 458.503 3.813 0 40 JHAB CCCCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(Cl)cc12 8876962 KHAMBCHKQKEHIP-AEFFLSMTSA-N 482.964 3.975 0 40 JHAB biogenic O=C(NCCCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 8974434 JRYPJIOCBFFBGE-DEOSSOPVSA-N 467.573 3.926 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)cc1 9113704 BKYGKXQNLUZXDJ-UHFFFAOYSA-N 467.566 3.678 0 40 JHAB Cc1cccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(OCC(N)=O)cc2)n1 9191726 YVIRUNKHXIGOGF-DEOSSOPVSA-N 469.497 3.727 0 40 JHAB O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 9283520 ZFXYGAYMTAJKQN-UHFFFAOYSA-N 479.468 3.842 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nccnc1-c1nc2ccccc2s1 9544331 QCWVCKJKGPIURL-UHFFFAOYSA-N 465.560 3.790 0 40 JHAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nnc1-c1ccccc1 9545753 XAGBYNJLEBTOOQ-UHFFFAOYSA-N 480.015 3.600 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(Nc4cccc(OC)c4)s3)nc2c1 9635453 ZJDJVLSPEUUEBY-UHFFFAOYSA-N 455.521 3.606 0 40 JHAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCNC(=O)c1ccccc1Cl 9635569 ZLEWDCOKTKJJAW-UHFFFAOYSA-N 468.941 3.959 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2nnc(CC(C)C)s2)cc1S(=O)(=O)N1CCCCC1 9669391 HXSYCMYEJCAFSQ-CSKARUKUSA-N 464.613 3.572 0 40 JHAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)n2)cc1 9794823 JKWLXBRMSDJIQL-UHFFFAOYSA-N 492.026 3.949 0 40 JHAB CCCCOc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1 9925743 RVFMJZNUNOSWMJ-DEOSSOPVSA-N 466.563 3.568 0 40 JHAB COc1cccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)c1 9971113 QYNPZOYJZKJHAD-UHFFFAOYSA-N 451.533 3.793 0 40 JHAB CCc1ccc(NC(=O)CSC(Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973671 GEZRKLJLLYMLFL-UHFFFAOYSA-N 466.563 3.603 0 40 JHAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(I)cc1 10119841 WRGKDMMREAWLAI-UHFFFAOYSA-N 477.287 3.718 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 10448570 YSDZCHFXWVPGKC-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N(Cc1ccccc1)c1ccccc1 11904819 GWMXDLBKASHEIG-UHFFFAOYSA-N 484.599 3.765 0 40 JHAB COc1cc(OC)cc(C(=O)c2ccc(C(=O)N3CCN(Cc4csc(C)n4)CC3)cc2)c1 12463245 JPHDHSIGDUIXKL-UHFFFAOYSA-N 465.575 3.658 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NC[C@@H](c4ccco4)N4CCCC4)c(=O)c23)cc1 12683563 BPIMOZOOARRQDT-FQEVSTJZSA-N 462.575 3.980 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 12703510 FPBPMQFDNMBISX-XMMPIXPASA-N 488.548 3.976 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 12716191 XSHUTRVJAVUIFQ-QFIPXVFZSA-N 494.527 3.658 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O 12790246 BHJUFWSWZTYUBD-UHFFFAOYSA-N 475.332 3.567 0 40 JHAB COc1ccccc1-c1cc(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)on1 12878914 ZNWXPVHWGIOIFD-UHFFFAOYSA-N 465.934 3.649 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc3ccccc3c2O)CC1)Nc1ccccc1C(F)(F)F 12932532 OBVRJKYXUHJBKW-UHFFFAOYSA-N 457.452 3.961 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)C1=O 12978730 SBECLHNKJXJNME-DEOSSOPVSA-N 457.515 3.713 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)CSc1nc2ccccc2s1 12986288 QQZLALSQASSBJW-CQSZACIVSA-N 454.577 3.611 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c(C)c1 13002169 HHBZYXQQEFEFKN-KRWDZBQOSA-N 471.623 3.743 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1cccc(OC)c1 13502471 VYBHUMMIEIDQLP-VWLOTQADSA-N 475.549 3.719 0 40 JHAB CC(C)(C)n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2ccco2)CC1 13561767 LSUWWMHUPOSIMO-SFHVURJKSA-N 462.476 3.587 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN3CCN(c4ccc(Cl)cc4)CC3)s2)cc1OC 13562873 NBDKKKFNUFJTPZ-UHFFFAOYSA-N 473.986 3.636 0 40 JHAB COc1ccccc1N(CC(=O)NCCCc1ccc(C)cc1)S(=O)(=O)c1ccccc1 13670073 WOFHGPQMXYBPJU-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2 14066270 JORHSYLRFHHLRH-OAHLLOKOSA-N 492.041 3.890 0 40 JHAB CN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 14877308 NGQNDUMWHWTPJO-ZRFOIIEFSA-N 455.967 3.851 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1nnnn1-c1ccccc1 15418789 HDVYXOUNACJOBF-UHFFFAOYSA-N 497.603 3.975 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 15932805 WASLNPCWADUWPB-AWEZNQCLSA-N 476.904 3.659 0 40 JHAB Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)cc1 17041862 HZGSACHDUMWWMS-UHFFFAOYSA-N 469.328 3.860 0 40 JHAB C[C@]1(C2=NO[C@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ccccc2)N1 18140859 NJLXIYHCNXUEGU-UGSOOPFHSA-N 454.840 3.761 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N1CCN(c2cccc(Cl)c2)CC1 19868056 PFXIKTSWZYLDQG-UHFFFAOYSA-N 496.460 3.884 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1OC 20005794 RAMPUDMPPLHUQA-RPWUZVMVSA-N 494.613 3.787 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H]2CCCc3ccccc32)cc1Cl 20015819 YFURIPLPJWNTSN-HXUWFJFHSA-N 450.988 3.943 0 40 JHAB O=C(Nc1cc(F)ccc1F)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20016477 GMKZULRDOJGATI-UHFFFAOYSA-N 459.312 3.767 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1 20021530 LTLNTAWQJXIWEG-INIZCTEOSA-N 483.428 3.948 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1OC 20025150 HRSGJMAEKPOPNR-SFHVURJKSA-N 498.601 3.724 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)sc2c1CCCC2 20040126 DDINCFNDXZPRIK-UHFFFAOYSA-N 476.620 3.982 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1cc(C(F)(F)F)ccc1Cl 20493478 VOTZWAWPXCJYCT-UHFFFAOYSA-N 486.903 3.627 0 40 JHAB CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1OCCC 22112795 WLBIXCSLEBCGCX-UHFFFAOYSA-N 497.592 3.644 0 40 JHAB COc1cc(C(=O)Nc2ccc3c(c2)OCO3)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253532 GGUZMFMWQUGERJ-UHFFFAOYSA-N 484.530 3.651 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nc4c(s3)CN(C)CC4)cc2)cc1 23607692 JITBJEFYTFJOMU-UHFFFAOYSA-N 456.593 3.517 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)N1CCCC1 23870186 XSWKISLTSIFPHZ-UHFFFAOYSA-N 453.534 3.987 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 25810859 FFHQUJKIHVVPME-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB C[C@@H](Sc1nnc(CCC(N)=O)n1C1CC1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 28944561 CWZPGXCZJLXXIB-GHMZBOCLSA-N 456.399 3.696 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCO[C@@H](c2ccc(F)cc2)C1 29112491 XAADIVMYTARMGN-RUZDIDTESA-N 480.561 3.786 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCN(C(=O)C(C)C)CC2)ccc1C 29552425 QWYXJSHMCACCTN-UHFFFAOYSA-N 473.595 3.638 0 40 JHAB Cc1ccc2c(c1)[C@]1(S[C@@H](C)C(=O)N1c1ccc(Cl)cc1)C(=O)N2CN1CCOCC1 31793193 LQZDBBBPGBJKRF-HJPURHCSSA-N 457.983 3.606 0 40 JHAB CCCn1c(=O)n(C)c(=O)c2c(S[C@@H](C)c3nnc(-c4ccccc4)o3)nc(C(C)C)nc21 32739592 UUONEYLURDBUOE-AWEZNQCLSA-N 466.567 3.927 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cn3)c2)c1 32905265 BWUMBGWHODGFES-UHFFFAOYSA-N 486.981 3.933 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2csc(C(C)(C)C)n2)CC1 32935819 BEFDUDLLPSKVJD-UHFFFAOYSA-N 488.473 3.718 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 36614503 YAMNGRZLUGHDOF-UHFFFAOYSA-N 468.406 3.627 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCCC4)cc3)CC2)c1 44875166 LLKJPTZOAILHJE-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB CCOc1ccc(OCCSc2nc3ccsc3c(=O)n2CCCN2CCOCC2)cc1 48302621 RAHUJTLDLDHUCW-UHFFFAOYSA-N 475.636 3.750 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O 57490788 PWPCVLVMMSFMSP-UHFFFAOYSA-N 459.886 3.654 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205165 HYJIMUWKSNKXHQ-QFIPXVFZSA-N 489.403 3.987 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)Nc1ccccc1 67289276 TVGKKMXSDAXOPO-UHFFFAOYSA-N 451.280 3.967 0 40 JHAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc3ccccc3c2)c(=O)n1Cc1nnsc1Cl 96920324 UOTBXYBUHADLDW-KHTMQZBTSA-N 470.019 3.841 0 40 JHAB COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(C(=O)OC)ccc21 100876241 IGODSESHNVRYKX-IZHYLOQSSA-N 464.499 3.565 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1 101169080 VBXJDNPYCLIYDI-FGZHOGPDSA-N 477.427 3.689 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@H]21 103457661 HQHONMSTDOVYEZ-ZHHKINOHSA-N 450.560 3.551 0 40 JHAB Nn1c(SCC(=O)/N=c2/sccn2Cc2ccccc2Cl)nnc1-c1cccc(F)c1 104444783 KRWLGBOOZFLATE-LYBHJNIJSA-N 474.974 3.582 0 40 JHAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1 223186820 YEWLNHPVNKLGPZ-KRWDZBQOSA-N 476.605 3.554 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1-c1ccccc1 223891199 PLGMLCRHHQLVNQ-UHFFFAOYSA-N 480.586 3.954 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223955309 NAJLUDGIMMHQMM-OAHLLOKOSA-N 490.387 3.923 0 40 JHAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCc1ccc(Cl)cc1 223986560 WRCNGXWQEGIIHN-UHFFFAOYSA-N 486.977 3.665 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 224129139 JZEQOLWIFWXUOK-JOCHJYFZSA-N 494.057 3.830 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSCc1ccccc1 224260238 CDKDQLJSWMJCPY-UHFFFAOYSA-N 476.664 3.852 0 40 JHAB Cc1ccc2c(c1)[C@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)CC(C)(C)O2 224665699 TZHGRBXVIYCOGQ-LJQANCHMSA-N 450.988 3.829 0 40 JHAB CCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)c1 225969025 VCOLQKFDNTXNQY-UHFFFAOYSA-N 479.558 3.912 0 40 JHAB S=C(Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1)NC1CCCCC1 226009003 IUXUEPHXBDXIJS-UHFFFAOYSA-N 456.626 3.978 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3F)C2)cc1Cl 260731207 DJXNEVZSXQGLFQ-INIZCTEOSA-N 454.951 3.547 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260815535 WCJLNLNRVLLBAP-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260884150 PBUYELAOBMORPS-GOSISDBHSA-N 494.057 3.610 0 40 JHAB Cc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1 260903863 QURBVMHRSTWSIG-IBGZPJMESA-N 486.977 3.800 0 40 JHAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OC 408585033 AWMLVWKRANTUIE-UHFFFAOYSA-N 467.975 3.736 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 408621642 SUASJLLKBCZKMU-UHFFFAOYSA-N 451.976 3.535 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408668799 RCMMFIKKQJIVPJ-MISYRCLQSA-N 476.529 3.642 0 40 JHAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)c(O)cc3O)S2)cc1 408786224 HIIDCJOIEVDFDK-BHCQIWIZSA-N 468.316 3.864 0 40 JHAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1OC 408971071 HCOAOWZYVCMRAG-UHFFFAOYSA-N 494.329 3.799 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC(C(=O)N5CCCC5)CC4)c(=O)c23)cc1C 510348763 OWIYQOKZTNPUAT-UHFFFAOYSA-N 478.618 3.603 0 40 JHAB O=C(Nn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O)[C@@H]1CC(=O)N(c2ccccc2)C1 2087159637 BKJHOHHRUHVMLL-GOSISDBHSA-N 488.544 3.951 0 40 JHAB O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCOCC1 844912 LSQLQAOFLAPUIW-UHFFFAOYSA-N 455.234 3.650 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 861957 ALQMEBPIJXBLHG-UHFFFAOYSA-N 486.546 3.555 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 887965 RLLZLRZKFZLQHP-FQEVSTJZSA-N 484.601 3.797 0 40 JHAB COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1 915119 XSVWXNJUDFDAAO-UHFFFAOYSA-N 477.542 3.525 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 1303919 GMGQQAJODBDOAJ-CVGPFBNFSA-N 473.529 3.914 0 40 JHAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccc(Cl)cc2)n1 1372751 JZHAZFCZUUXGKW-UHFFFAOYSA-N 462.897 3.893 0 40 JHAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccc(C)c(C)c4)C3=O)cn(CC(=O)NCCOC)c12 2061539 POJVKNGJAMKLDB-UCQKPKSFSA-N 490.629 3.845 0 40 JHAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2093228 IAMHDPQKMYTQOG-GPXNEJASSA-N 470.573 3.535 0 40 JHAB biogenic COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)nc2c1 2642466 XITVVJDAUIDDQF-UHFFFAOYSA-N 484.537 3.760 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 2652673 KVBIXXGORWTONA-UHFFFAOYSA-N 492.937 3.524 0 40 JHAB COc1cccc2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c(=O)oc12 3256208 OOACRDHFJAWSFN-UHFFFAOYSA-N 456.760 3.664 0 40 JHAB CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 3315174 HBQHPKOIOXLHHD-UHFFFAOYSA-N 450.545 3.894 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C)n2N)cc1 3478280 JITSQFYBVULBSU-UHFFFAOYSA-N 479.347 3.611 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OC 4411593 NYYXBLJDNIPIHR-FQEVSTJZSA-N 480.569 3.511 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)ccc1Cl 8719947 CDEYVVGCRDKPGD-UHFFFAOYSA-N 474.970 3.587 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3s2)c(F)c1F 8831127 NPIMOMDUWGUHQM-UHFFFAOYSA-N 472.445 3.947 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)cc1)C(=O)OC 8879110 BVHJJZNULBCISI-QQTNTEGQSA-N 470.566 3.957 0 40 JHAB biogenic O=C(CCn1nc(-c2cccs2)oc1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 8899657 GLVIAJFPVPVFDD-UHFFFAOYSA-N 450.524 3.579 0 40 JHAB O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8922511 DYUOLDDHRRVNKV-JLHYYAGUSA-N 486.597 3.631 0 40 JHAB CCc1ccc(NC(=O)[C@H](CC)Sc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1 9152066 RMAFMTWFPDKUFA-SFHVURJKSA-N 456.593 3.963 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cccc(OCc2c(C)noc2C)c1 9337030 XXAALVVFJVBZKI-UHFFFAOYSA-N 492.532 3.786 0 40 JHAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)CC1=O 9449650 COYXWJLRCXEHTF-WMZOPIPTSA-N 450.564 3.681 0 40 JHAB COc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc(=O)oc2c1 9635148 WYPSGUPOCKCGGV-UHFFFAOYSA-N 491.521 3.910 0 40 JHAB O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9643394 DXQREPWHURUCCO-UHFFFAOYSA-N 495.479 3.900 0 40 JHAB CN(C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9662734 RIMSIVXTOMIKJU-KRWDZBQOSA-N 497.564 3.841 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)NCCOc1ccc(-c2ccc(F)cc2)nn1 9852895 JHPISDANPIFDAU-UHFFFAOYSA-N 496.358 3.801 0 40 JHAB CCn1c(CSc2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9867114 YUWZWJVPOIFDMX-UHFFFAOYSA-N 474.633 3.979 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974029 UUUJCKLJELBJRL-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1 9988796 KTUVRDLCLZCDDP-XMMPIXPASA-N 477.582 3.650 0 40 JHAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1OC 10127464 DNNIUZCNPBGGDJ-ZRDIBKRKSA-N 495.605 3.510 0 40 JHAB COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 10131038 CBIAHUYKCQMFFO-PKTZIBPZSA-N 491.496 3.786 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4c(c3)OCCO4)CC2)c1C 10132852 FUCSJWKKZQHCCQ-UHFFFAOYSA-N 486.634 3.751 0 40 JHAB C[C@@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11030583 YALSRWHMOBXGRJ-MRXNPFEDSA-N 494.013 3.765 0 40 JHAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(I)cc4)ccc1c23 11615788 SBCWSZZDPXMGCI-UHFFFAOYSA-N 464.284 3.835 0 40 JHAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 12062793 NTUGXJFGYHYYMO-UZUQRXQVSA-N 497.569 3.713 0 40 JHAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12557131 FAQZFLNLCOMHCJ-JOCHJYFZSA-N 453.539 3.631 0 40 JHAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12583875 SLRPCUKXWYMUTH-YOEHRIQHSA-N 492.648 3.921 0 40 JHAB CCCCCn1c(CCC(=O)N2CCCc3cccc(F)c32)nc2c1c(=O)[nH]c(=O)n2CCCC 12601449 CXXXCMMNKBUKHS-UHFFFAOYSA-N 483.588 3.928 0 40 JHAB Cc1ccc(-c2cnc(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 12628174 QRVIVAUTOKZQKN-WIYYLYMNSA-N 469.632 3.974 0 40 JHAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(F)cc1 12694116 NFCWPKXIEBWKTI-FOIQADDNSA-N 468.554 3.739 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(CCOc3ccc(OC)cc3)CC2)nc1 12697130 KFAXHZLFIADZAW-UHFFFAOYSA-N 496.633 3.506 0 40 JHAB CCOCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 12877392 VGQCINHMFNBCAO-FQEVSTJZSA-N 470.566 3.702 0 40 JHAB biogenic Cc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cn2c1 13039200 JNMCPVQZWZDCDD-UHFFFAOYSA-N 472.920 3.821 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 13163790 XZYNXJCWGPWMKP-UHFFFAOYSA-N 480.634 3.865 0 40 JHAB O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 14084610 JHGLODVFVUZBTF-OAHLLOKOSA-N 451.420 3.609 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)CC4(CCCCC4)C3=O)cc2)cc1 14095471 BHWDFULDTPQJFI-UHFFFAOYSA-N 463.534 3.986 0 40 JHAB CC(C)OCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 14135515 ZEXKFPQHDKWPHH-UHFFFAOYSA-N 453.004 3.505 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2 14241400 YCLWAWUKARANLS-ABVOBTCJSA-N 488.650 3.800 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 14412982 UXPNQHVTWULYIK-UHFFFAOYSA-N 458.923 3.580 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)Nc3nc(CN4C[C@@H](C)C[C@@H](C)C4)cs3)c(C)n2n1 14529401 KOSUZZMMLKKSAO-OKILXGFUSA-N 473.672 3.969 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16012817 UBLNJTOVDQEMLN-CMCWBKRRSA-N 469.463 3.699 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(Br)cc(C)c2OC)c1 16269696 VWUSAQXMJKLCRH-UHFFFAOYSA-N 476.371 3.557 0 40 JHAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccc(F)cc3)N3N=Cc4ccccc4[C@@H]3[C@@H]2C1=O 18099296 DBSWNUFAAFQILV-YCAMKHIRSA-N 469.472 3.596 0 40 JHAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1cccc(Br)c1 20012010 VNXGWRKOKYHNFM-LBPRGKRZSA-N 490.217 3.710 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20111101 ISMAFIARRRZEBK-IFMALSPDSA-N 485.650 3.828 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC 20452110 SEJLIKSHPVZLQM-UHFFFAOYSA-N 468.575 3.942 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)c1 20533647 XCJPJGRAQMWXSA-UHFFFAOYSA-N 484.604 3.659 0 40 JHAB O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(Br)cc1 20577242 KWHSGKPONFKPRO-HSZRJFAPSA-N 497.370 3.610 0 40 JHAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl 20737256 NRTCVGRJOWADGB-DOTOQJQBSA-N 457.383 3.668 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)C2CCN(C(=O)C(C)(C)C)CC2)sc2c1CCCC2 21511045 CNGBIYDQQIGINC-OAHLLOKOSA-N 492.638 3.959 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 22232672 LLIDJMDHFGLPRM-UHFFFAOYSA-N 486.521 3.581 0 40 JHAB COCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 22278187 VNHBEJRTAVSTAN-UHFFFAOYSA-N 464.893 3.625 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(F)c(Cl)c4)CC3)n2)cc1 22989486 UKRNSWGHNCLDDN-YCRREMRBSA-N 456.905 3.895 0 40 JHAB C=Cc1ccc(Cn2nc3n(CCC)c(=O)c4ccc(C(=O)NC5CCCCC5)cc4n3c2=O)cc1 23126038 WNQMQQMOXDSISY-UHFFFAOYSA-N 485.588 3.975 0 40 JHAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(Br)cc2)cc1 23222014 WVYLWMCNZJRQHL-AWEZNQCLSA-N 475.339 3.732 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)NCc3ccco3)cc2NC1=O 24983025 GPJKBGZVFLNCIT-CQSZACIVSA-N 451.504 3.660 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 28209944 JBBBXPMPIHJVPZ-MRXNPFEDSA-N 457.335 3.629 0 40 JHAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OC 32116817 HXSAYCJOIQAMRX-SXGWCWSVSA-N 496.276 3.931 0 40 JHAB Cc1cc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)n([C@@H]2CCS(=O)(=O)C2)n1 32752853 VDOWDDAAWCAEHL-CQSZACIVSA-N 461.613 3.722 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4cn5c(n4)CCCC5)c3)cc2)C[C@H](C)O1 40156284 JCXKNIRYMXDZBU-OALUTQOASA-N 494.617 3.937 0 40 JHAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCC(CN4CCCCC4)CC3)cc2)cc1 48333461 YKUBZIJQDBCGOK-UHFFFAOYSA-N 492.663 3.649 0 40 JHAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(OC)ccc4OC)c32)c1 49543268 WBNBKWVMCJHXNE-INIZCTEOSA-N 452.463 3.684 0 40 JHAB biogenic CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)c3)nn12 57316381 WFGOENWJQUOWMT-UHFFFAOYSA-N 468.564 3.559 0 40 JHAB CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NC2(c3ccc(Cl)cc3)CCC2)c1 62566481 WYIZOBBRODJHCU-UHFFFAOYSA-N 478.817 3.864 0 40 JHAB Cc1cccc(C)c1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C 67323271 AAWNIOJMCOHOSH-UHFFFAOYSA-N 460.307 3.996 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)c1 89969087 IQYGIIISWLUOOC-UHFFFAOYSA-N 473.624 3.552 0 40 JHAB Cc1cc(NC(=S)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)n(-c2ccccn2)n1 95950869 BKAHMAUMCQKSDI-UHFFFAOYSA-N 498.615 3.565 0 40 JHAB COc1ccc2c(c1OC)[C@H]1C=C[C@@](Br)(C[C@@H]1S(=O)(=O)c1ccccc1)C2=O 101642232 LEFSIAZRIHVCRA-XXHMAFKTSA-N 463.349 3.920 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cc(Cl)ccc1Cl 164698087 NFZKDPGYGQYTBS-UHFFFAOYSA-N 470.378 3.634 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222474115 JZWPHRFUAQBBHF-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225083802 OIDXXIFADLMRCX-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 225123513 XNXBILFWBGJGCK-LSDHHAIUSA-N 454.976 3.698 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCc1ccc(Cl)cc1 225318882 NYXYPXLZRTXUJW-UHFFFAOYSA-N 465.015 3.815 0 40 JHAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)n1 225557163 CPEZNSJIEGIPQH-QGZVFWFLSA-N 488.997 3.758 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)s2)cc1 225595174 HLYQIIPROGNOPO-LBPRGKRZSA-N 466.972 3.660 0 40 JHAB O=C1CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)Oc2ccc(Br)cc21 225823323 VXYAMKSHFFNBQE-UHFFFAOYSA-N 450.354 3.779 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260704358 AJBOWLGKQNJDBH-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1NC(=O)c1ccccc1 408556606 ISQBYOFHVWCMFO-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc(C(=O)OC)c1 408630286 RBMUHELKALHPRM-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB CNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 409198356 DOJGXYHINQRGHQ-UHFFFAOYSA-N 466.184 3.693 0 40 JHAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409215738 ANCPAOCMDVBSIV-JCMHNJIXSA-N 481.574 3.985 0 40 JHAB COCCCN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O 409221156 LSJZINZGUDYNNI-JXMROGBWSA-N 481.162 3.999 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409366722 VIJZCVKBPQHNEF-PKNBQFBNSA-N 485.997 3.846 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)CC1 409408998 FQMODIUDZTXDDB-UHFFFAOYSA-N 458.580 3.828 0 40 JHAB O=C(NCC1(N2CCCC2)CCOCC1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 1674281666 VWYULNGYBGZEHG-UHFFFAOYSA-N 457.962 3.754 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccccc1Cl)OCCO3 919406 DHORMZXGXRMONE-UHFFFAOYSA-N 486.933 3.937 0 40 JHAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3c(C)cc(C)cc3C)n2)cc1 1372693 FYLUUEYCNNEDNC-UHFFFAOYSA-N 491.573 3.958 0 40 JHAB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2259200 YEMNMTQGBKTDMB-UHFFFAOYSA-N 492.948 3.709 0 40 JHAB COc1ccc(CN(C(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 2393736 PPDVTAATHNBHKD-IEBWSBKVSA-N 465.999 3.949 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)CC2)c1C 2626951 KPVGSSXGIIDCCH-UHFFFAOYSA-N 455.624 3.831 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CN3C(=O)c4ccccc4C3=O)ccc21 3237837 PEQINRXEKMPJKL-UHFFFAOYSA-N 455.470 3.592 0 40 JHAB COc1ccccc1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3241017 NQEOFVQJLIBGMP-UHFFFAOYSA-N 465.955 3.953 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc2c1 6300565 FMYYYQPMSSUICK-JOCHJYFZSA-N 450.587 3.645 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccc(C)cc1)n2CC 6346454 VSXAUSLURWLTRU-UHFFFAOYSA-N 474.652 3.804 0 40 JHAB O=C(Cc1cccs1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 6529977 FOVKLWYIDJLBDW-OAHLLOKOSA-N 468.970 3.639 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)s1 8895382 DDHDARQRTYKERK-UHFFFAOYSA-N 455.565 3.913 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 9112895 XLHGBYDLOJUWBL-UHFFFAOYSA-N 483.590 3.943 0 40 JHAB COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 9237460 MFEPWFQJEYHIOF-UHFFFAOYSA-N 450.516 3.941 0 40 JHAB Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1 9292665 JKFZBYDUZRKPFC-UHFFFAOYSA-N 474.323 3.933 0 40 JHAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)NCCOc1ccc(C(C)(C)C)cc1 9377469 AXZRCNKZKKZEEN-UHFFFAOYSA-N 461.628 3.690 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@H]3COc4ccccc4O3)o2)cc1 9428000 VVZZHFPOYIPRAX-HXUWFJFHSA-N 486.550 3.645 0 40 JHAB CCCCCCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O 9458412 QGBDSLZLYIPJPP-UHFFFAOYSA-N 471.579 3.584 0 40 JHAB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)N(CCc2c[nH]c3ccc(OC)cc23)C1=S 9482208 ATMYJKDXQQHGKM-NRFANRHFSA-N 450.564 3.565 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C)cc1 9532487 DYEVSAGZTODLHZ-CQSZACIVSA-N 494.042 3.942 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)C2=O)c1 9594094 LJSJYYQBQGIWLA-CUNXSJBXSA-N 486.528 3.742 0 40 JHAB O=C(CN1CCC[C@H]1c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9671708 AWFZSWIIYGRQFI-SFHVURJKSA-N 454.017 3.962 0 40 JHAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9745924 BILCNTIKMNBYHG-HSZRJFAPSA-N 485.650 3.917 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)CC1 9933330 BXWBDXXFOFUHER-RUZDIDTESA-N 474.561 3.759 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9951083 PRKQGGPAFKFFCZ-UHFFFAOYSA-N 489.550 3.717 0 40 JHAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc2c(c1)OCCCO2 9953411 CJBVPEIIRYJQDS-UHFFFAOYSA-N 458.458 3.504 0 40 JHAB O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc12)N1CCC(C(=O)N2CCOCC2)CC1 10467409 LVZCHPIMSFUCFN-NRFANRHFSA-N 466.607 3.642 0 40 JHAB Cc1cccc(N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2)c1 10504735 IZOXPIANONUDIF-UHFFFAOYSA-N 479.602 3.661 0 40 JHAB COc1ccc(-c2nc(C)c(C(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)s2)cc1OC 10695374 YPPIEGNCHMCLSI-OAQYLSRUSA-N 482.558 3.893 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 12526411 YYRKZCKWMVHKRE-UHFFFAOYSA-N 466.412 3.866 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NC(=O)c1ccccc1 12533997 NRZAIPUQDPAEMC-UHFFFAOYSA-N 458.499 3.712 0 40 JHAB CC(C)CCN1C(=O)c2ccc(C(=O)NC3CCN(C(=O)Nc4ccccc4)CC3)cc2C1=O 12787285 UOZUJGJIEPBITA-UHFFFAOYSA-N 462.550 3.755 0 40 JHAB COc1cc(CC(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc(OC)c1OC 12811223 DJOKHZHRBJPHSH-MRXNPFEDSA-N 488.606 3.743 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12825374 KZOYSEDTQMNVET-LLVKDONJSA-N 478.345 3.848 0 40 JHAB O=C(COC(=O)c1cccc(N2CCCS2(=O)=O)c1)NCc1ccc(-c2ccc(Cl)cc2)o1 12892475 FGHAOBXEZHYFBF-UHFFFAOYSA-N 488.949 3.613 0 40 JHAB CCCCCn1nc(C(=O)OCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)c2ccccc2c1=O 13004718 ANTKEFFUSJRNTM-UHFFFAOYSA-N 467.522 3.748 0 40 JHAB CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13084945 IHMZBLMGAXLDQC-QFIPXVFZSA-N 456.974 3.508 0 40 JHAB CCOc1ccc(NC(=O)CN2CCc3sccc3[C@H]2C2CC2)cc1S(=O)(=O)N1CCCC1 13164674 RUBLYJVJLGLVSS-XMMPIXPASA-N 489.663 3.879 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13507918 XBXBILQJFMEJMD-XMMPIXPASA-N 469.582 3.837 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@H]13)O2 13625865 QQFCFIPUBLIESM-ILSIFQBBSA-N 481.474 3.832 0 40 JHAB O=C(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1c[nH]c2ccc(Cl)cc12 13690302 YZJMONCCYVIPFX-QFIPXVFZSA-N 464.953 3.649 0 40 JHAB CCC(CC)c1nnc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2)s1 13944696 NSSBOPYHLLUJFU-INIZCTEOSA-N 455.584 3.961 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(COc3ccccc3F)o2)c1 14152691 MGUNVUVAMVDGLL-UHFFFAOYSA-N 451.863 3.959 0 40 JHAB O=C(N[C@@H]1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14242102 CTNBKOIGTJHTOG-LJQANCHMSA-N 452.548 3.719 0 40 JHAB COc1cc(C(=O)O[C@@H](C(=O)N(C)C)c2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 14636514 OJOVCUASFNEFKF-XMMPIXPASA-N 480.492 3.838 0 40 JHAB COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(F)c5)CC4)c3C2=O)cc1 15001148 QQJDEAHUAUTRKB-UHFFFAOYSA-N 459.521 3.953 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1C 15972608 DBRCBXYGORSSPH-TUAOVVRQSA-N 490.563 3.952 0 40 JHAB CCOC(=O)N1CCN(C(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)CC1 15981019 JBBGCLPGHWPWMY-LDCALFFHSA-N 482.621 3.985 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCCC1 16121609 BYEBHHVRNADGSJ-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)CC1 16498913 LSQGYOQLKRKPBO-AWEZNQCLSA-N 462.597 3.521 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499642 OMEPKZYYLAQYNW-DEOSSOPVSA-N 471.609 3.880 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC 20015417 WKIPHWVECPFTJR-ZDUSSCGKSA-N 475.394 3.650 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 20019132 IQRNVZHVIQPHNF-OALUTQOASA-N 468.575 3.991 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c(Cl)c1 20023390 MNTOUUOWUBHWMI-HNNXBMFYSA-N 485.002 3.692 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2ccccc2)cc1 20041660 XFQMJRVSIMHBLK-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB Cc1cc(OCC(=O)NCc2ccccc2Br)nc(N2CCN(c3ccccc3)CC2)n1 21360995 ATUOSWQWMSDPII-UHFFFAOYSA-N 496.409 3.569 0 40 JHAB O=C(c1cccc(N2C(=O)CCC2=O)c1)N(CCn1cccn1)c1nc2ccc(F)cc2s1 22603474 ZAJRJZQGPONLJI-UHFFFAOYSA-N 463.494 3.632 0 40 JHAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 22921808 QKSSEJYBTKMWEZ-SANMLTNESA-N 464.516 3.660 0 40 JHAB Cc1ccc2[nH]c3c(=O)n(CC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnc3c2c1 23125584 NFBQQVMXLUZNHO-UHFFFAOYSA-N 469.467 3.554 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cc(F)ccc4C)c3=O)n2)cc1OC 23125892 SMHBZSJOTOJJCN-UHFFFAOYSA-N 464.453 3.669 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H]3C(=O)Nc3ccccc3)cc2)cc1 23131382 LZUCPEBFUOJRPH-DEOSSOPVSA-N 491.569 3.933 0 40 JHAB COc1ccc(-c2noc(CCC(=O)Nc3cccc(C(=O)N4CCCC4)c3)n2)cc1OC 23149132 YNMHCLSARDEEOS-UHFFFAOYSA-N 450.495 3.561 0 40 JHAB O=C([C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCC[C@H](C(F)(F)F)C1 23241047 WLPUVHNNZGIFDS-XJKSGUPXSA-N 483.350 3.793 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(C)c(CC(N)=O)s2)cc1 24902173 GEUMHLBVUMRQHT-CQSZACIVSA-N 484.603 3.860 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(Cn2c(=S)n(C(C)C)c3ccccc32)CC1 25059331 QPLWODBQNJNXCB-UHFFFAOYSA-N 463.629 3.712 0 40 JHAB COc1cccc([C@@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)N(C)C)c1 27595805 AKEBCHLKCHIYAC-JWQCQUIFSA-N 483.634 3.570 0 40 JHAB CSc1ncc(Br)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 27742695 VAWBHFCZIXYDMT-UHFFFAOYSA-N 485.429 3.778 0 40 JHAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 30752867 CCCQYHNNQURWJU-QHCPKHFHSA-N 484.574 3.665 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 32737937 JOMARLXXUZYIOE-GDLZYMKVSA-N 491.551 3.549 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(F)c1 36390533 IPHKPWVTHIYFCM-HXUWFJFHSA-N 485.899 3.528 0 40 JHAB CCOc1ccccc1CNC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 38756206 PKVWFEYCVXHKKR-UHFFFAOYSA-N 454.976 3.610 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)Nc5cccc(F)c5)CC4)nc3s2)c1 41078142 BVJZNTWEGFIBEB-UHFFFAOYSA-N 464.526 3.620 0 40 JHAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57290024 QHWPMHHNMNFSLD-UHFFFAOYSA-N 475.618 3.773 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N(Cc3cccnc3)Cc3ccco3)cc2c1 57608173 KVVGOMQFZBDOIK-RUZDIDTESA-N 499.575 3.503 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O 67208520 DVGDYGRXQIZCRO-IBGZPJMESA-N 451.530 3.849 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286983 XOWPOCFSWBYSJI-DEOSSOPVSA-N 480.634 3.710 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4ccccc4)on3)s2)cc1 70635146 LTSPJXLLIZHBNW-UHFFFAOYSA-N 495.542 3.963 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1 78623833 SALFVLYMZXTGQX-AVRWGWEMSA-N 498.605 3.543 0 40 JHAB C[C@@]1(c2ccc(Br)cc2)CC(=O)N(CC(=O)Nc2ccc(F)cc2Cl)C1=O 78733057 IQJVCEPAFDZDQM-IBGZPJMESA-N 453.695 3.897 0 40 JHAB Cc1cc(C)n2cc(CSc3nnc4n(-c5ccccc5)c(=O)c5ccccc5n34)nc2n1 89598916 LSKVVCOWLJEECL-UHFFFAOYSA-N 453.531 3.985 0 40 JHAB Cc1cc(NC(=O)[C@@H](C)Oc2c(I)cc(Cl)c3cccnc23)n(C)n1 95350838 HPATUFBEVHZZEC-SNVBAGLBSA-N 470.698 3.941 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223141672 GHFNZIXQQQYFJI-NRFANRHFSA-N 494.057 3.783 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223180525 IAKCFXMVAPAKRA-NRFANRHFSA-N 498.020 3.579 0 40 JHAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223193826 FSTZDMRLLUFWEF-RPBOFIJWSA-N 461.635 3.876 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 223254304 JGYIJDDDJYCOSG-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 223524203 VNAWEQWCVHJPBH-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB CCc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)cc1 223768589 OQJHOSPPUMDKNA-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)s1 223952066 RGEBGUHGLWHOQP-UHFFFAOYSA-N 466.585 3.932 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cccc(OCc3ccccc3Cl)c2)cc1 224251025 ZGCBGUQNQHGRSE-UHFFFAOYSA-N 488.993 3.978 0 40 JHAB Cc1cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C)c1Cl 224309011 MRRPWBFQEHKAKD-GOSISDBHSA-N 481.014 3.704 0 40 JHAB O=C(NCC1=CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224367844 SNFMWHAHFFEWNW-UHFFFAOYSA-N 455.418 3.608 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCc3ccccc3C2)cc1 224565393 KOUMIVZBQNDMMU-BWAHOGKJSA-N 459.546 3.624 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 224808279 VPWUVUFYUZPDRD-SJLPKXTDSA-N 481.014 3.776 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)s2)cc1 224842929 CZQHMTYGKDAJHP-UHFFFAOYSA-N 464.544 3.538 0 40 JHAB C[C@@H](CC(C)(C)c1ccccc1)NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225013710 DDRWWONYZALFRC-IBGZPJMESA-N 474.623 3.877 0 40 JHAB O=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCCCCC1 225544355 GMTUGWPTDJETRG-UHFFFAOYSA-N 467.591 3.803 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1c2ccc(Br)cc2C[C@@H]1C 226065749 BCVMDNDOJYYNCB-LBPRGKRZSA-N 487.803 3.709 0 40 JHAB C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)nc(O)c32)cc1 253621174 YYTSMKUZDQXSLX-RDTXWAMCSA-N 451.527 3.633 0 40 JHAB NC(=O)COc1ccc(OCc2ccccc2)cc1CN1CC[C@H](O)[C@@H](Oc2ccccc2F)CC1 257206105 BBWHQTQAQMTBHQ-IGKIAQTJSA-N 494.563 3.673 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3cnn(CC4CCN(C)CC4)c3)n2)nc1 257208875 BNWMMEWFUPDHRL-XMMPIXPASA-N 487.608 3.553 0 40 JHAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2cc(C)nc(N3CCCCC3)n2)c1 257224998 FEKHWIBZVIICQI-QFIPXVFZSA-N 473.581 3.800 0 40 JHAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)CCN3C(=O)COc4ccc(Cl)cc43)[C@H]1CCCC(=O)N2 257286257 PKXQIOJMAAQQCH-CGHRXAFASA-N 496.007 3.727 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)CC(C)(C)C)Oc3ccccc32)cc1 260846317 LTYNPLVMGRBKNO-OAQYLSRUSA-N 460.596 3.983 0 40 JHAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1 408614891 JGYHYWROEGUSJG-LJQANCHMSA-N 461.518 3.583 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(C)c(C)c2)cc1 408622289 BTYUGKBMANLMAP-UHFFFAOYSA-N 463.559 3.792 0 40 JHAB CCn1c(S/C(=C\c2ccc3c(c2)OCCO3)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408631496 FGELDGNBAGIHEW-JMIUGGIZSA-N 469.519 3.971 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408656200 MTPLVJGURGYRJC-CYBMUJFWSA-N 498.750 3.630 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)N1CCN(c2ccccc2)CC1 408700577 IEDXMOIYBPYFMD-UHFFFAOYSA-N 462.015 3.867 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1 408705606 JTYKGKAKCSQUSE-UHFFFAOYSA-N 467.547 3.585 0 40 JHAB COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)c1 409061393 ZHQJHEFBGUKACE-VTPLCQIWSA-O 452.893 3.504 0 40 JHAB CCN1CCN(c2ncc(C(=O)c3cc4cc5c(cc4oc3=O)N(C)C(C)(C)C[C@@H]5C)c(C)n2)CC1 575473306 XIVLEPCZBGIDJZ-KRWDZBQOSA-N 489.620 3.986 0 40 JHAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCn1ccnc1)C2 643559608 ZZHHQFWYMUIKGO-DEOSSOPVSA-N 458.990 3.918 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cccc(C)n2)CN(C)C(=O)c2ccccc2OCC1 2037989157 XXESAEAUCALFOE-MUUNZHRXSA-N 478.637 3.908 0 40 JHAB CC(CO)(CO)C(=O)OCC(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1Cl 2060999785 LDRXSRQNGKFUAZ-UHFFFAOYSA-N 461.725 3.677 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)Nc1ccccc1)OCCO3 891256 FLYVBDSIHLQGHO-LJQANCHMSA-N 451.548 3.677 0 40 JHAB COc1ccc2cc(CN(Cc3ccccc3OC)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 927545 DFANVCUXGNPWNT-UHFFFAOYSA-N 474.565 3.849 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 1096216 ZAAZCJQHHVVGBZ-XOYGFPHKSA-N 488.638 3.891 0 40 JHAB O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1Cl 1698490 NCAYAGIIEDOYCS-UHFFFAOYSA-N 486.963 3.544 0 40 JHAB CC(C)NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 2179520 YKUYSJHAGQBRNN-UHFFFAOYSA-N 459.793 3.818 0 40 JHAB C[C@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccc(N(C)C)cc1 2629606 FMBWZNXIWJUOLF-INIZCTEOSA-N 457.486 3.737 0 40 JHAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(F)ccc21 2691744 HGHLCEBLLRKVDZ-UHFFFAOYSA-N 484.480 3.760 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 3222517 IORFHZPPLPJWFO-UHFFFAOYSA-N 492.557 3.546 0 40 JHAB CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1 3359720 PZKSAYFZIQOJQJ-UHFFFAOYSA-N 464.543 3.648 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCC(=O)NCc3ccc(F)cc3)cc2)c1 3443189 BJXQATGZRWDFQM-UHFFFAOYSA-N 471.506 3.683 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccc2ccccc12 3668778 FHBJJFCRIGPXDI-PNZYDNNZSA-N 498.560 3.680 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCCN(CC)CC)cc2c1 6193143 YNPFEZVIIOYXRK-QFIPXVFZSA-N 474.671 3.514 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)OCCO3 6446498 GNHOXDKHRVYQDU-UHFFFAOYSA-N 480.517 3.830 0 40 JHAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(N(C)C)cc2)n(C)n1 8636177 QGHDQMWUPNZWOQ-FJIJXJHWSA-N 473.621 3.770 0 40 JHAB biogenic,in-vitro O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 8686976 ZGFVLEYILYCBJG-RCZVLFRGSA-N 491.613 3.543 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3OC)s2)NC(=O)N[C@H]1c1ccco1 8756382 WSSWETSOBWQFTN-KRWDZBQOSA-N 487.563 3.847 0 40 JHAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)C1=O 8862339 OALWHDOULYIPBB-XMMPIXPASA-N 494.577 3.634 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 8987449 REBWOYGNDJUHIH-UHFFFAOYSA-N 492.626 3.807 0 40 JHAB COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1 9282244 BEGXMAYOWBZMMK-GOSISDBHSA-N 481.556 3.895 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN21 9331353 VJHOKVMYCNDOMR-NCXUSEDFSA-N 489.746 4.000 0 40 JHAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NC3CCCC3)nnc12 9376420 AYFZFDKCQLPKCV-MRXNPFEDSA-N 477.590 3.641 0 40 JHAB Cc1nn(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 9377395 LGHWGAPXYJIPFJ-UHFFFAOYSA-N 459.399 3.866 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NC[C@H]1CCCO1 9382343 ZAMMFXWPTRDTCB-QGZVFWFLSA-N 451.527 3.942 0 40 JHAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[C@@H]1C 9438551 OZJNLDDXWGLSRH-JBYIUTFZSA-N 458.580 3.609 0 40 JHAB COc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9458056 XFRYTAVFHCPECY-PBHICJAKSA-N 472.390 3.985 0 40 JHAB CCn1c(COC(=O)Cc2coc3cc(C)ccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 9466909 BRERTPAFWCVDHP-UHFFFAOYSA-N 455.536 3.647 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(NCCO)nc3ccccc32)cc1 9492580 REMBAFOSYVQJGI-RUZDIDTESA-N 469.545 3.827 0 40 JHAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc12 9620041 FNDXPABKDKQFDU-UHFFFAOYSA-N 480.571 3.840 0 40 JHAB CC1CCC(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)CC1 9669928 PSSUTSIMUCMSGA-UHFFFAOYSA-N 451.614 3.789 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)NC[C@H]1COc2ccccc2O1 9727894 DTBFKRNOWVQUDZ-INIZCTEOSA-N 485.997 3.569 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9768106 LYWPGGAWUVINHM-UHFFFAOYSA-N 483.512 3.579 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)Cc2csc(NC(=O)Nc3ccc(C)cc3)n2)n1 9784804 IZRXZEVCNXABQR-UHFFFAOYSA-N 459.553 3.839 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1 9950007 OIABEXQHNOXYKF-SANMLTNESA-N 470.548 3.997 0 40 JHAB COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)N2CCCCC2)cc1 10109558 MZNPNVYQRGOVET-QHCPKHFHSA-N 464.541 3.646 0 40 JHAB CCOc1ccc(-c2nnc(O)c3c2[C@H](c2cccc(Br)c2)n2nnnc2N3)cc1 10296088 MARWYIACXZJGKJ-SFHVURJKSA-N 466.299 3.692 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)ccc1F 11204001 LSFRTPNPADYALB-UHFFFAOYSA-N 459.499 3.954 0 40 JHAB COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc12 12345320 LIBGAAONQJYJKY-UHFFFAOYSA-N 482.027 3.960 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)CC2)c(C)c1 12547896 QLPXLYGEMJANCY-UHFFFAOYSA-N 494.617 3.616 0 40 JHAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(Br)cc1F 12565167 BNKDREMXTKHJPE-HXUWFJFHSA-N 476.346 3.807 0 40 JHAB COc1cc(C(=O)N[C@@H](CN2CCOCC2)c2ccc(C)cc2)cc(OC)c1Br 12905408 ZRPHBZRTTKNZMY-SFHVURJKSA-N 463.372 3.578 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 12995616 NQKKGAOWJGQNIY-MRXNPFEDSA-N 482.787 3.969 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)Nc1ccccc1Cl 13038150 NWMIZJMMAOTUQB-UHFFFAOYSA-N 496.338 3.957 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13416644 VNQKZPLOBVUAEA-HXUWFJFHSA-N 487.541 3.913 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501886 OKEWNAIDERXBCC-XMMPIXPASA-N 494.617 3.703 0 40 JHAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccccc1Br 13572348 OIGAYHXECZTDNC-UONOGXRCSA-N 478.437 3.687 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](C(=O)N[C@@H]1CCCc3ccccc31)C(C)C)CC2 13629738 ALKRUXSCYWXVMK-RDGATRHJSA-N 465.594 3.990 0 40 JHAB biogenic COCc1nn2c3c(nnc2c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccc(OC)cc1OC)C3 13639432 CNFRLDWNZQWOHB-INIZCTEOSA-N 474.517 3.876 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1ccc(C(=O)Nc2ccccc2)cc1 14092869 KHNOPACDRRLGHP-QHCPKHFHSA-N 466.607 3.744 0 40 JHAB COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(Cc1cccc(Oc3ccccc3)c1)CC2 14886891 WJSOGTGLXKDVHS-UHFFFAOYSA-N 473.573 3.944 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cccc(Br)c2)c2ccco2)cc1 15781168 XDFYADOULTYOCW-LJQANCHMSA-N 464.337 3.996 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3cccs3)c12 16993165 BTPCYAPPDQRSTL-CQSZACIVSA-N 472.617 3.819 0 40 JHAB CCOc1cc(C(=O)NCc2nnc(S)n2-c2ccc(F)cc2)cc(OCC)c1OCC 17307084 XJAVKAFUCSTTMV-UHFFFAOYSA-N 460.531 3.821 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 17792600 FTHMSQJQLREMOS-UHFFFAOYSA-N 498.523 3.536 0 40 JHAB CCOc1cc(Br)c(CC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1OCC 18027109 DQQNLYYVKAWFJN-UHFFFAOYSA-N 465.296 3.944 0 40 JHAB C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccc2c(c1)OCCO2 18110017 DMIPWENMYJPOID-MRXNPFEDSA-N 496.541 3.521 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1 19522972 GATRJMKVHUYZRO-WIOPSUGQSA-N 472.593 3.868 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935360 FHHAJWILXDQCQM-UHFFFAOYSA-N 459.351 3.804 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 20019159 ZHUQKULJAORJCC-RBUKOAKNSA-N 468.575 3.991 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20455715 ZVTQSSYBCRQPDM-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2cccc(C)c2)c2ccccc21 20573887 LTMYPTBKGVMZHK-AREMUKBSSA-N 473.554 3.922 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3c(=O)cnc4ccccc43)ccc2C)cc1 21202222 BBQZCJVTJLXQHF-UHFFFAOYSA-N 492.557 3.543 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(SC)cc1)S(C)(=O)=O 22252405 FQTNUIXRYJFZRR-AWEZNQCLSA-N 452.598 3.703 0 40 JHAB CCCNC(=O)CSc1nnc(SC[C@@H](O)COc2ccccc2C(C)(C)C)s1 22327657 JJWGOBAZSUHMSZ-AWEZNQCLSA-N 455.671 3.986 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 22534688 HQRCKBLKSMYXSI-UHFFFAOYSA-N 460.596 3.849 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3c(nc4sccn43)s2)CC1 22741090 UWHQOEJUDJKWRC-UHFFFAOYSA-N 454.533 3.830 0 40 JHAB CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc12 22997370 WARHFCZXEHERSZ-NRFANRHFSA-N 467.591 3.754 0 40 JHAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c2=O)cc1 23118978 PAKZHJJHZZHTBK-UHFFFAOYSA-N 477.995 3.858 0 40 JHAB CCOc1ccc(OCC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 24096847 OFLAWCFICVNXBB-UHFFFAOYSA-N 456.930 3.512 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24115678 SAKWMMALNBDNAG-UHFFFAOYSA-N 462.516 3.812 0 40 JHAB CN1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)[C@H](c2ccccc2)C1 24443874 CTHPPISRJXXFFK-NRFANRHFSA-N 455.605 3.607 0 40 JHAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OC 27563723 FYGKQMWMQBKKQL-GOSISDBHSA-N 470.327 3.985 0 40 JHAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCc1ccc(CN2CCc3ccccc32)cc1 27589328 VNRCIIXVOBAMHX-RSEQLOHWSA-N 464.635 3.591 0 40 JHAB CCOC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31771999 ZRDRXBHVGVGLEY-KYPHJKQUSA-N 452.551 3.997 0 40 JHAB Cc1nnc(S(=O)(=O)Nc2ccc(C(C)C)cc2)n(Cc2ccc(Br)cc2)c1=O 32611939 AVXAFRXISCSBQJ-UHFFFAOYSA-N 477.384 3.682 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COCc3nc4ccccc4s3)cc2)nc(C)n1 32740546 YDSDHTOEBDZAIS-UHFFFAOYSA-N 483.575 3.659 0 40 JHAB CCOc1ccc(-c2ccc3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)n3n2)cc1 36673875 MPFZPFZAMUAKKY-UHFFFAOYSA-N 474.590 3.631 0 40 JHAB CC(C)Oc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)n2)cc1 38652275 BTYGPJVDYVVWGO-UHFFFAOYSA-N 498.495 3.971 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C)c(Cl)c2)CC(=O)N3)cc1 40399942 XESAAQHGBVJKCC-OAHLLOKOSA-N 453.886 3.548 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1C 44874158 HNUJPAGLQNARRJ-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2C)c1=O 67205545 QFPJFGVLFVNVRY-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Br)c2=O)c1 67218264 BWFGESZYKWFVMQ-UHFFFAOYSA-N 498.402 3.910 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCCC2=CCCCC2)c(=O)c1CCO 67301214 UWEXOMJJKBKZPW-UHFFFAOYSA-N 463.500 3.779 0 40 JHAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3Cc3ccc(C(=O)O)cc3)Oc3ccccc32)cc1 96111873 SIVLXPQUDBWULH-UPVQGACJSA-N 458.514 3.962 0 40 JHAB biogenic,in-vitro CC(C)c1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1 100033923 KNOBJBFPBOCMOO-RTBURBONSA-N 470.327 3.504 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c(Cl)c1 216241537 PCWXTZBQXVYGHM-GFCCVEGCSA-N 489.377 3.972 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(F)cc1 222883820 SFDWQPJTLUALJC-DEOSSOPVSA-N 450.510 3.599 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)s1 223470107 UGTYXQWRBWALAU-UHFFFAOYSA-N 479.447 3.516 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)c1 223494812 JIIUVHXVEWQXTI-UHFFFAOYSA-N 456.593 3.694 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccccc2)cc1 223993438 BNZQHLCRJNOJCL-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 224408409 IPJQIHOGYCISHL-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 224655431 ZDGOUJLWBQTRNX-NRFANRHFSA-N 485.650 3.627 0 40 JHAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)cc1 224883906 CCTVRGJBYKBYCH-UHFFFAOYSA-N 450.576 3.910 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCC)s2)c2ccccc2)cc1 225228442 VYIWLUVMFKWGHB-UHFFFAOYSA-N 478.621 3.883 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225565412 YQJSCIIJPHHUHI-JTHBVZDNSA-N 487.666 3.792 0 40 JHAB CCOc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)ccc1OC 225752108 KBCGCDSNGVABLG-UHFFFAOYSA-N 484.599 3.997 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 226008628 QKDVAGZFGULFMS-UHFFFAOYSA-N 476.570 3.893 0 40 JHAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1 257229764 FZKMCFVVMOQHCU-HXUWFJFHSA-N 463.553 3.529 0 40 JHAB C[C@]1(O)CN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)CC[C@@H]1Oc1ccccc1 257263760 LRIFZROCTLBULY-URXFXBBRSA-N 455.555 3.716 0 40 JHAB COc1ccc(NC(=O)CN2CCC3(C/C=C/CCOc4ccccc4C(=O)NC3)CC2)cc1 257271033 MWOAUWZUYGYDDO-GORDUTHDSA-N 463.578 3.875 0 40 JHAB Cc1cccc(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(N)=O)CC2)c1 257291844 QIVSXXZDIBGLMG-UHFFFAOYSA-N 450.988 3.682 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H]2c2nccnc2-c2nccn2C)ccn1 257301605 RZCPBRQAPWNOQT-OAQYLSRUSA-N 454.534 3.849 0 40 JHAB COC(=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 257349651 PVOZZAQMWMLSIJ-UXFMHISMSA-N 464.599 3.653 0 40 JHAB CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 260734083 FVPMCDVLMFBTOM-HSZRJFAPSA-N 495.557 3.528 0 40 JHAB Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC1CCCC1 260749015 CJKBWSXUVBAEEH-JOCHJYFZSA-N 499.677 3.872 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261009322 TZQOTEGHOOHDNO-URXFXBBRSA-N 487.666 3.526 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 261047181 ZNVWEJUUMROZKV-GCJKJVERSA-N 494.057 3.828 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 408555996 BQSHHOCXLLAMNU-UHFFFAOYSA-N 466.943 3.507 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(OC)c3)C2)cc1Cl 408635797 DRBHXCSHEJDGAH-OAHLLOKOSA-N 452.960 3.787 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408645301 UPWGTRIINZZHMU-CDHQVMDDSA-N 494.931 3.763 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1 408652821 DAANARFBSUBFJT-MRXNPFEDSA-N 459.340 3.855 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 408713746 RXWRCVJOCKAWPM-CYBMUJFWSA-N 460.449 3.893 0 40 JHAB Cc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)cc1C 408920633 KWZCPZORDLSIIM-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccccc1 408924379 HTVHXMYZYCBXRQ-UHFFFAOYSA-N 450.626 3.847 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)sc2c1CCCC2 409112258 FORJAZDWVLLERB-UHFFFAOYSA-N 471.000 3.780 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409353762 RCICKOGRLSHPIA-CYBMUJFWSA-N 487.969 3.871 0 40 JHAB CN(C)CCn1c(=O)oc2ccc(NC(=O)c3nc(C4CC4)n(-c4ccccc4Cl)n3)cc21 500031019 RBIAMNLLAOWXBQ-UHFFFAOYSA-N 466.929 3.520 0 40 JHAB Cc1cc(C)n(CCOc2cccc(CN3CCOC[C@](O)(COc4cccc(Cl)c4)C3)c2)n1 585271667 JCWSFDWELFRFGN-SANMLTNESA-N 486.012 3.875 0 40 JHAB O=C(c1ncccn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571414 LKSJJTAXXOIVSL-NRFANRHFSA-N 478.593 3.583 0 40 JHAB O=C(NC1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584744 RBTXNRWLLGEVMS-UHFFFAOYSA-N 450.583 3.691 0 40 JHAB CNC(=O)c1cc(Oc2cccc(NC(=O)c3cncc4nc(C(F)(F)F)[nH]c34)c2)ccn1 1628787083 PIMADXHWIOLTNT-UHFFFAOYSA-N 456.384 3.776 0 40 JHAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2ccc(OCCN3CCCCC3)cc2)C1 2037931678 JOIMUBXVEZBJSQ-AREMUKBSSA-N 475.029 3.847 0 40 JHAB COc1ccc2c(c1)OCCN(Cc1ccc(F)cn1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985349 GYUDDZAUEHVBAY-DNQXCXABSA-N 471.573 3.914 0 40 JHAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C(=O)C(F)(F)F)c1ccc2c(c1)OCCO2 797044 VVTQYCXSYPWVMR-FQEVSTJZSA-N 463.456 3.938 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918092 LGWZJJQHMQLBQZ-UHFFFAOYSA-N 496.541 3.698 0 40 JHAB O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(Br)cc1 1336464 ANYVZWAZUJNKSK-UHFFFAOYSA-N 459.340 3.754 0 40 JHAB COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccco1 1339239 NNOWDEJUBGKLDD-AREMUKBSSA-N 499.527 3.712 0 40 JHAB O=S(=O)(Cc1ccccc1)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1 1370639 VLIMYSATOVKKMS-UHFFFAOYSA-N 469.567 3.544 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 3228493 MNNKPWICLJIFEV-RUDMXATFSA-N 450.285 3.670 0 40 JHAB O=C(Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3242198 YMESZBRFFJZUMK-UHFFFAOYSA-N 473.601 3.689 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1 3365511 DOMPXZJTUKHNKT-OUKQBFOZSA-N 473.982 3.900 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N1c3ccccc3Sc3ccccc31)C2=O 3366944 QHPLBGRABDQQDT-IVCQMTBJSA-N 479.558 3.860 0 40 JHAB COC(=O)c1ccccc1NC(=S)N(CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6244748 MYYJTQFLMMPFDA-UHFFFAOYSA-N 453.564 3.513 0 40 JHAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8770157 KHLIZOWLKXNQCP-HNNXBMFYSA-N 477.590 3.727 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2 8850029 KUPJDGRRKLPVNA-UHFFFAOYSA-N 459.531 3.526 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)C(=O)[C@]31C 8952629 MMPRKMGNJFBEBT-RAALOAAWSA-N 488.588 3.738 0 40 JHAB biogenic Cc1cc2oc(C(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2cc1Cl 9042458 BMCGPXLZXKXYQN-CYBMUJFWSA-N 451.953 3.646 0 40 JHAB C[C@H](O)CN(C[C@H](C)O)c1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 9109352 ZNWCYJCBRPXWQM-KBPBESRZSA-N 468.579 3.919 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1cc(F)ccc1F 9129542 GZWKWSOOUFUSEC-UHFFFAOYSA-N 464.472 3.684 0 40 JHAB COCCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 9141491 KIJJRVHALVRYIV-RHSMWYFYSA-N 491.610 3.686 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(OC)c(F)c3)C2=O)cc1 9253738 VZRCSRLEGAMWBR-UHFFFAOYSA-N 478.476 3.530 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1S2 9284376 IAKQRVGPGPVOTO-HSZRJFAPSA-N 486.571 3.913 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2nc(C)sc2c1 9375847 KSDHZPFKRXSSMS-INIZCTEOSA-N 453.586 3.783 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2Cl)cc1 9442639 JRZLCXVTPMCLQO-UHFFFAOYSA-N 460.939 3.643 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(NC(=O)c2cccs2)cc1 9461401 NMXOCPWXIGBDFV-UHFFFAOYSA-N 478.574 3.548 0 40 JHAB C[C@H](Sc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)c1nc2ccccc2c(=O)[nH]1 9493064 OHLOPPJODUJRJS-INIZCTEOSA-N 475.578 3.655 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1 9569278 PTXLCSYWRUMEBF-UHFFFAOYSA-N 470.522 3.993 0 40 JHAB CCCn1c(CCC(=O)N(C)c2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9665610 WUFZMAHPKZYINX-UHFFFAOYSA-N 454.596 3.826 0 40 JHAB CCCNC(=O)[C@H]1CN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)c2ccccc2O1 9670696 VAOIPNXHFVHLLV-XMMPIXPASA-N 458.514 3.617 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNCCSc1ncc(C(F)(F)F)cc1Cl 9812774 HQFMRFXARNNJLZ-CQSZACIVSA-N 482.981 3.809 0 40 JHAB COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccccc2OC)c(OC)cc1Cl 9934411 RVUAEVPNRBXWEU-FQEVSTJZSA-N 455.902 3.885 0 40 JHAB CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(CC(C)C)cc3)=C2C(=O)OC)cc1 10273568 ZHWJJKPLZGVJLO-QHCPKHFHSA-N 486.590 3.539 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1 10273796 OVFZZPWGKGRUPD-DEOSSOPVSA-N 482.945 3.510 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)OC)c2)c2ccc(F)cc2)cc1 10296254 BFHVCZZKXITKHK-UHFFFAOYSA-N 486.521 3.845 0 40 JHAB CCOc1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3ccc(C(C)C)cc3)C1=O)O[C@@H](C)C2 11077245 NOMDVKDIYLQWCU-YHAMSUFESA-N 465.550 3.938 0 40 JHAB COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(C)c1)c(=O)n2-c1ccccc1OC 12462768 RDPUCSQMWZHRRB-UHFFFAOYSA-N 471.513 3.577 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1 12479589 IAJVMOUJILYAIN-NRFANRHFSA-N 497.596 3.822 0 40 JHAB Cc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1S(=O)(=O)N(C)C 12528739 WCIGTZBFDKVSQF-UHFFFAOYSA-N 485.537 3.654 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1 12543244 VTMYNSSDKTUXKE-UHFFFAOYSA-N 479.558 3.849 0 40 JHAB Cn1ccnc1[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(F)(F)F 12559087 FWXNGWKSECGOBH-LJQANCHMSA-N 479.480 3.628 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N[C@@H]4CCCc5ccccc54)C3=O)ccc2c1 12758342 PPMSTFQLIUIFIC-KCWPFWIISA-N 457.530 3.809 0 40 JHAB C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12768552 PFXBGDRVWSDBFI-LBPRGKRZSA-N 478.348 3.605 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2ccco2)nn1-c1ccccc1 12791317 BDATVAUTYHIHDV-UHFFFAOYSA-N 466.519 3.644 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 12794114 RZEYEJWSLLZXEJ-DEOSSOPVSA-N 484.618 3.615 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1)C(=O)OC 12891297 BVHJJZNULBCISI-ZCWWJEROSA-N 470.566 3.957 0 40 JHAB biogenic CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13023732 UADMPXNACNOPIY-VWLOTQADSA-N 470.577 3.901 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13031048 CPLAGIMRKZUTRZ-VWLOTQADSA-N 474.540 3.902 0 40 JHAB COC(=O)c1sc2nc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)[nH]c(=O)c2c1C 13114858 WYMFCLMKUQMRHI-UHFFFAOYSA-N 494.554 3.723 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 13117580 NUOHWEDFAAKBDR-UHFFFAOYSA-N 478.998 3.948 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3scc(-c4cccs4)c3c1=O)CC2 13128501 RPBNXJLZAFUNJP-UHFFFAOYSA-N 467.572 3.789 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 13579890 ADYBNYIPCITXAX-WOJBJXKFSA-N 450.516 3.660 0 40 JHAB CCN(c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccccc1 13585022 WFYCKZGQQGEHRR-UHFFFAOYSA-N 497.592 3.769 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)CC1 14077561 YLJYKVYTMLPKOL-UHFFFAOYSA-N 463.578 3.547 0 40 JHAB N#Cc1ccc(N2CCC(C(=O)OCC(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)nc1 14146539 IKWYAVGNQOHBSP-UHFFFAOYSA-N 470.529 3.931 0 40 JHAB CCn1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O 14171470 DWGWLGFFIKDHPF-UHFFFAOYSA-N 452.558 3.964 0 40 JHAB CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O 15231329 UCAZUQCTRQQRPA-OVCLIPMQSA-N 462.256 3.555 0 40 JHAB Cc1c(Br)c(=O)[nH]c(=O)n1COCCOCc1ccc(Oc2ccccc2)cc1 15321302 RMJXATAZZIQUER-UHFFFAOYSA-N 461.312 3.591 0 40 JHAB CCc1c(C)sc2nc(SCC(=O)N3CCN(C(C)=O)CC3)n(-c3cccc(C)c3C)c(=O)c12 16046113 AGCCJUSDKTZMSF-UHFFFAOYSA-N 498.674 3.718 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2sc3nc(CC)nn3c2O)CC1 16690234 ITSOUBVPWFTBIK-INIZCTEOSA-N 483.516 3.941 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 16695654 CVXSCHJOJGBPAZ-BJUFLQADSA-N 491.617 3.728 0 40 JHAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3Cl)c2=O)cc1OC 16959911 GUCWRVLZLIEIJW-UHFFFAOYSA-N 451.910 3.520 0 40 JHAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)c1 17135461 BESQGEVPILSWDK-UHFFFAOYSA-N 483.532 3.958 0 40 JHAB O=C(Nc1nc2ccc(Cl)cc2s1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 19165222 LAPLGMVRJZAWCY-UHFFFAOYSA-N 460.968 3.749 0 40 JHAB Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)cc1 20533627 FTSFDSITOBONHC-UHFFFAOYSA-N 454.578 3.894 0 40 JHAB Cn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1ccc2c(c1)OCCCO2 21723226 BSBKRLRLGBCDFW-UHFFFAOYSA-N 453.520 3.780 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(OC)c1 22231179 LSHQPOUXNZBQOW-UHFFFAOYSA-N 470.547 3.688 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1C 22268176 KASZTMDTFSYFDZ-DEOSSOPVSA-N 482.602 3.608 0 40 JHAB COC(=O)C1CCN([C@@H](c2ccc(Br)cc2)c2sc3nc(C)nn3c2O)CC1 23157017 HEIGZZQPDCSFLC-HNNXBMFYSA-N 465.373 3.542 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)cc1 23330324 FKSDHDQVOGKAHI-UHFFFAOYSA-N 498.605 3.606 0 40 JHAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)c1 23532827 FOFRGCRUOHTKMB-SFHVURJKSA-N 470.547 3.867 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2F)s1)NCc1ccccc1CN1CCOCC1 27024974 GWSUYDSZJXOQMD-UHFFFAOYSA-N 473.599 3.662 0 40 JHAB CC(=O)Nc1ccc(OCc2noc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)n2)cc1 32091255 NVSKERRHNDVGOZ-UHFFFAOYSA-N 453.886 3.714 0 40 JHAB Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc2)cc1 32741513 SMMDDVAFDPSXBF-UHFFFAOYSA-N 495.601 3.848 0 40 JHAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 32863359 OPOJUXWMJGUYHA-UHFFFAOYSA-N 498.571 3.565 0 40 JHAB CC(C)=CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1 33028762 WDJVHSYICJRPLK-UHFFFAOYSA-N 456.305 3.997 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc(F)cc2F)cc1 33141764 MTGLTNWPOBBGLW-UHFFFAOYSA-N 452.504 3.790 0 40 JHAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1cccc(OC)c1 35377877 LEZLJEPDDIBGMN-GOSISDBHSA-N 453.524 3.721 0 40 JHAB COc1cccc(-c2noc(Cn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c4sccc43)n2)c1 48986313 AJTRLWKBJRUGBV-UHFFFAOYSA-N 466.906 3.974 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)CC(C)C)cc3)CC2)cc1 57316379 VKXKUCGRGNANSD-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB Cc1c(Cl)cccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57503964 MRMYJKCWHLZFAT-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)cc1 64590623 KCEOOJOJCBYVAN-UHFFFAOYSA-N 481.559 3.877 0 40 JHAB CCN(CC)c1ccc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CCCC5)c(C)c1 64945671 IOSVTDKKFKTTDO-UHFFFAOYSA-N 464.595 3.778 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)CC1 67209297 VWFANRCPVYITKO-UHFFFAOYSA-N 471.604 3.649 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 67898963 MPDKKYVTDRUMGD-ZQAFRERTSA-N 493.648 3.964 0 40 JHAB biogenic,in-vitro O=C(O)[C@@H]1[C@H]2O[C@@H](C(Br)=C2Br)[C@@H]1C(=O)Nc1cccc2ccccc12 100352228 YITMGKVFVZZHQI-NOXHYTERSA-N 467.113 3.878 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 101163905 OZVXNHPRGKVJHQ-UHFFFAOYSA-N 453.568 3.584 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC(C)C)CC3=O)cc2)cc1Cl 149718958 IMGGGDJBWWUTLX-QGZVFWFLSA-N 457.958 3.791 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)s1 222879605 BMXDXKUZUYRCJP-UHFFFAOYSA-N 452.558 3.623 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222965941 MGYSZIPUGDJVHF-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)c1 223120078 OLWRJLUDBZHAGQ-UHFFFAOYSA-N 454.596 3.660 0 40 JHAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)cc1OCC 223451744 XEPXUYMDKWJXAT-JOCHJYFZSA-N 456.583 3.979 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223577402 RLRJWJZXTXKUSK-HSZRJFAPSA-N 487.666 3.739 0 40 JHAB COc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3c(F)cccc3Cl)n2)cc1OC 223632853 QJQLKNPXPXRMSN-UHFFFAOYSA-N 455.895 3.508 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 224617416 DXSUSVBRVCAZAW-UHFFFAOYSA-N 485.027 3.566 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1cccc(C(F)(F)F)c1 224714742 DDCYTABBBAFMBR-UHFFFAOYSA-N 458.502 3.585 0 40 JHAB O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224923054 WTAIYAOUUNJUBT-QFIPXVFZSA-N 455.624 3.900 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCc2ccc(F)cc2)s1)c1ccc(Cl)cc1Cl 225128842 OLTMCIQUYKWOKX-UHFFFAOYSA-N 475.354 3.757 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225468481 INJHSQAQRXXUIE-UHFFFAOYSA-N 469.607 3.789 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1)c1ccc(Cl)cc1 225469906 GRDTZOJGLHIKIL-UHFFFAOYSA-N 478.968 3.763 0 40 JHAB CC[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225481171 KURCHTRJZOYTFI-SFHVURJKSA-N 469.401 3.800 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1cc(OC)ccc1OC 226056802 YWTGVTWFORABJH-UHFFFAOYSA-N 485.400 3.596 0 40 JHAB COc1ccc(C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)cc1NCc1cccnc1 257260692 LDXVCBGRGJUZFI-MHZLTWQESA-N 472.545 3.939 0 40 JHAB CCOc1ccc(N(CCCC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260813010 OHDPXTKTPUXUAP-QGZVFWFLSA-N 464.584 3.526 0 40 JHAB O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408609561 TZGSSZJDOHYJDF-LJQANCHMSA-N 464.374 3.594 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1 408650283 MESMTVRRAXZHMN-ICSRJNTNSA-N 466.921 3.930 0 40 JHAB 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(F)cc1 408655858 RYTZWMREOHBOLP-BQLROHOASA-N 478.907 3.772 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408662025 MTRGDVPKOKDDCS-KJSBAXDASA-N 494.931 3.846 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408671977 YOBRWUDTYVEPAS-LQOLNCQKSA-N 467.349 3.531 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)c3ccccc3I)o2)cc1OC 408714162 KCDKOKSOEAAQTF-UHFFFAOYSA-N 479.274 3.631 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 409018885 WFOOODRSXFHZEB-WLGHQHAYSA-N 476.598 3.833 0 40 JHAB CN(C)c1ncc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cn1 643558010 FXAYHNVFSLXMLB-UHFFFAOYSA-N 486.016 3.801 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)OCO3 919062 YIVQDUXBVZHNRB-UHFFFAOYSA-N 498.557 3.552 0 40 JHAB CCOC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)CO[C@](C)(CC)C3 1245790 VRQCVKLAISQZNY-XMMPIXPASA-N 453.564 3.986 0 40 JHAB CC(=O)O[C@@H](C(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)s1)c1ccccc1 1366119 ZHQWGHKNMQUWDA-OAQYLSRUSA-N 485.587 3.684 0 40 JHAB CCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)c2ccccc21 1806373 QRZLAKHWHIUDMW-MRCUWXFGSA-N 460.559 3.671 0 40 JHAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)c(OC)c1 2158104 PLQALGLXTNFLJE-NVQXNPDNSA-N 471.513 3.663 0 40 JHAB biogenic COc1cc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC 2417051 JOJPSHSNCLNDJC-UHFFFAOYSA-N 487.516 3.764 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O)N1CCOCC1 2422293 FHWCZWMUUXTEQH-LPYMAVHISA-N 479.533 3.724 0 40 JHAB COc1ccc(CCN(C)C(=O)CSc2nc(-c3cc(Cl)ccc3OC)n[nH]2)cc1OC 2648892 RYCRPRHFYPMSFD-UHFFFAOYSA-N 476.986 3.944 0 40 JHAB COCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 2973711 OTZQEOPAEFGHLG-UHFFFAOYSA-N 462.369 3.636 0 40 JHAB O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCC(=O)c1ccccc1 3263357 IQRMOBJKYUMOPZ-FQEVSTJZSA-N 455.557 3.852 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(F)c(F)c1 3304265 CQNPLWNTBJFUDU-UHFFFAOYSA-N 494.903 3.892 0 40 JHAB CN(C)c1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc5ccccc45)CO[C@H]23)cc1 3841935 CKXDRRSZTJVLPU-OLKYXYMISA-N 492.601 3.976 0 40 JHAB biogenic,in-vitro COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 4767801 NXUNCCPABRBSEQ-UHFFFAOYSA-N 481.496 3.798 0 40 JHAB CCOc1c(OC)cc([C@H]2c3cc4c(c(OCC)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc1OC 4777977 NXYKCHNYALSBOK-OREJSRFESA-N 456.491 3.707 0 40 JHAB CCCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 6481393 VYSWRQPTAKKYIO-KRWDZBQOSA-N 459.616 3.501 0 40 JHAB COc1ccccc1N(Cc1nc(N)nc(Nc2ccccc2)n1)S(=O)(=O)c1cccs1 8704035 BHFPCJVACNBKRW-UHFFFAOYSA-N 468.564 3.663 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2)CC1 8831651 FTWZPZBQUZAXTE-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB COc1ccc(OCc2nnc(SCc3cc(=O)n4ccsc4n3)n2Cc2ccco2)cc1 9129269 WGPLFZCUTLZKSA-UHFFFAOYSA-N 481.559 3.869 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)c(OC)c1 9196997 OYVGEQBJTYJADD-LJQANCHMSA-N 473.529 3.625 0 40 JHAB C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3cc4[nH]c(=O)[nH]c4cc3Br)cc2C1 9222744 JQGGDEMVAKKHNG-SECBINFHSA-N 464.341 3.601 0 40 JHAB CC(C)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1ccccc1 9513863 GFGVLSCEBSUHAI-HXUWFJFHSA-N 480.428 3.862 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)cc3C2=O)cc1 9540333 DMIUVQRVNXPQJW-UHFFFAOYSA-N 485.496 3.858 0 40 JHAB Cc1ccccc1Nc1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)s1 9547066 GHQIWSVTOYUFKA-UHFFFAOYSA-N 459.622 3.728 0 40 JHAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1N1CCCCC1 9592860 XEKXFJNWELFQPZ-UHFFFAOYSA-N 454.962 3.660 0 40 JHAB C[C@H](OC(=O)CSc1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2 9782843 OJXJYWBRRNYHFK-LBPRGKRZSA-N 452.326 3.518 0 40 JHAB COc1cccc(NC(=O)CCc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)c1 9831403 ZCVPHHQNCFJZBG-UHFFFAOYSA-N 467.529 3.981 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1 9987091 WBITWNWZNFXULH-UHFFFAOYSA-N 468.456 3.798 0 40 JHAB COc1cccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 10111148 SBLMCNSZOZTLKR-UHFFFAOYSA-N 473.639 3.581 0 40 JHAB C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 10252585 VLQAVRFZTPZGLQ-INIZCTEOSA-N 498.414 3.951 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1C 12415041 DUTXMWIDTGVYMD-UHFFFAOYSA-N 497.520 3.969 0 40 JHAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3cccs3)n2)o1 12470627 AWVTXSYCTKZOAO-FQEVSTJZSA-N 482.566 3.581 0 40 JHAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 12512044 MPWHHFKTXOQBTG-NSDYXAQKSA-N 455.584 3.551 0 40 JHAB O=C(CN1CCC(NC(=O)c2ccccc2Cl)CC1)Nc1cccc(I)c1 12644472 OIOUJLGAYKXLSH-UHFFFAOYSA-N 497.764 3.778 0 40 JHAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O 12659405 JVRIKPRMMKCTQA-ZHUIYAEISA-N 467.603 3.854 0 40 JHAB biogenic COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1 12681362 WGEWNKRZACJOQT-QFIPXVFZSA-N 492.041 3.700 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(C)cc2Br)cc1 12699278 FQWQLJAALXTTSY-UHFFFAOYSA-N 467.385 4.000 0 40 JHAB O=C(Nc1ccc(-n2cncn2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 12739128 QOOZYRDTYQSXNZ-UHFFFAOYSA-N 494.621 3.685 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)c1cccc(Cl)c1 12781996 WGNYRWBQCFYOQS-ODXCJYRJSA-N 464.747 3.747 0 40 JHAB O=C(CSc1nnc(-c2ccc(O)cc2)n1C[C@@H]1CCCO1)c1ccc2c(c1)OCCO2 12833667 UTRHLOCHQJNVQY-SFHVURJKSA-N 453.520 3.576 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 12911993 XKAZIWBKPQWXIK-OAQYLSRUSA-N 450.970 3.867 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccco1)CC2 13623552 WDNNDLSHEPTVIP-XDHUDOTRSA-N 463.534 3.659 0 40 JHAB biogenic CCOC(=O)C1CCN(C(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)CC1 13681369 UNGAUVAWMUUJHH-UHFFFAOYSA-N 478.998 3.722 0 40 JHAB Cc1c(-c2ccnc3cc(C(=O)Nc4ccn(C56CC7CC(CC(C7)C5)C6)n4)nn23)cnn1C 13959751 VVUKTMCFYKHIKX-UHFFFAOYSA-N 456.554 3.812 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2nc3ccccc3n2C(F)F)C(C)C)c1 14901618 NDZGMQKNZFSTPV-FQEVSTJZSA-N 461.465 3.946 0 40 JHAB CCN(Cc1ccc(Br)s1)C(=O)CSc1nnnn1-c1ccc(C)cc1 15405473 KAJDFSCUTVNRKE-UHFFFAOYSA-N 452.403 3.936 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCc1cccc(C(F)(F)F)c1 15976909 BFVGTKXRDCXCEM-UHFFFAOYSA-N 470.391 3.589 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 17041456 ROSPVZPVPUZBGM-UHFFFAOYSA-N 492.523 3.750 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)CC1 17276136 AMCWCBYZTFHHEJ-UHFFFAOYSA-N 476.602 3.577 0 40 JHAB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc2c1 18213001 OKNQWYSBAUJTGI-UHFFFAOYSA-N 458.605 3.969 0 40 JHAB COCCn1nnnc1[C@H](c1ccc2ncccc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19594020 XPCJMMTWVLZPKU-QHCPKHFHSA-N 497.525 3.798 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 19818375 RBZCNPFGKNGIMU-YADHBBJMSA-N 451.523 3.587 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 19931559 HUSVNHXBELVUJP-KBXCAEBGSA-N 454.976 3.779 0 40 JHAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308876 NVVOXESLXIFFBM-HSZRJFAPSA-N 498.963 3.731 0 40 JHAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20458808 WEZVOQMDJLJIEW-UHFFFAOYSA-N 452.532 3.893 0 40 JHAB C[C@@H]1[C@@H](NC(=O)COc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@@H]12 20466884 VHJLFWYIRCPHLC-WZCVDXEVSA-N 458.643 3.924 0 40 JHAB biogenic,in-vitro CC(=O)N1CCN(c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)CC1 21821389 YCMUGRJBKQLKAX-UHFFFAOYSA-N 462.877 3.795 0 40 JHAB COc1ccc(CNC(=O)c2ccc3c(O)nc4c(-c5cccc(C)c5)nnn4c3c2)cc1OC 21867857 NVWQORHHYZHIDR-UHFFFAOYSA-N 469.501 3.906 0 40 JHAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Oc2ccccc2)cc1 22851235 KUXVRSUZGWUOLG-QHCPKHFHSA-N 482.558 3.559 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 24608729 YWRXMZQODAXLTL-UHFFFAOYSA-N 464.971 3.616 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610829 FAYZEBBPAISUPY-UHFFFAOYSA-N 492.041 3.906 0 40 JHAB Cc1ccc(CNC(=O)N[C@H](CC(C)C)C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1 24747231 OGKPENOOSZVBQA-JOCHJYFZSA-N 488.654 3.924 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)c1C 27925313 PLYSXGSFESUHBZ-KRWDZBQOSA-N 483.594 3.507 0 40 JHAB CCCCN(CC(=O)NCc1ccccc1OC(F)(F)F)Cc1nc2ccccc2c(=O)[nH]1 28955776 ACENYRCCAYVWJO-UHFFFAOYSA-N 462.472 3.740 0 40 JHAB Cc1cc(C(=O)Cn2nc(-c3cccs3)oc2=O)c(C)n1C[C@H]1COc2ccccc2O1 30971450 SOXHZBAQKSGPPX-INIZCTEOSA-N 451.504 3.706 0 40 JHAB Cc1cc2occ(CC(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)c2cc1C(C)C 30993050 NZHIXJKRYAKTIK-UHFFFAOYSA-N 470.591 3.744 0 40 JHAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(C(=O)c2ccco2)CC1 32101526 UWJXLZKNXHBPMG-DEOSSOPVSA-N 459.502 3.924 0 40 JHAB COc1ccc(CNC(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)cc1 32615971 MCOUZTOQZSZWLB-KRWDZBQOSA-N 496.614 3.766 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2C)c(C)c1 32640008 ARSRGAOOOPCVHU-PZJWPPBQSA-N 457.621 3.634 0 40 JHAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)[nH]n2)cc1 32883939 XAKQTSSPLJPBGU-UHFFFAOYSA-N 496.589 3.664 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(F)cc1)OCc1csc(COc2ccc(F)cc2)n1 32901398 DVHOCPIAOSNGFY-UHFFFAOYSA-N 453.488 3.908 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 32999623 OOFUWHFHXBVURG-UHFFFAOYSA-N 479.549 3.549 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1 35941289 HFJAWQAOGQPIPI-FTJBHMTQSA-N 468.557 3.557 0 40 JHAB biogenic CC(=O)c1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(NC(=O)C(C)C)cc34)CC2)cc1 36354129 UWMXICCJIGJKLL-DEOSSOPVSA-N 462.550 3.913 0 40 JHAB COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1 36370344 BRNRVIBSNAYTLG-CMKODMSKSA-N 472.847 3.738 0 40 JHAB COc1cccc2cc(C(=O)NC[C@@H](c3ccco3)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc12 38597725 FQUGDMVGQHIHFV-QFIPXVFZSA-N 491.519 3.827 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)[C@@H](C)Oc4ccccc4)c3)cc(=O)n2o1 41089602 OKQLMHQQLFCNQQ-QGZVFWFLSA-N 461.474 3.667 0 40 JHAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NC5CCCC5)C4)nc23)c1 49421335 POQVFNCYDHXGSY-MRXNPFEDSA-N 452.580 3.935 0 40 JHAB Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1NCc1nnc2n(C)c(=O)c3ccccc3n12 58297905 ZCNIKHWVSVVXCP-IRXDYDNUSA-N 458.566 3.620 0 40 JHAB CCc1ccc(N2C(=O)c3ccc(N4CCOCC4)c4c(N5CCOCC5)ccc(c34)C2=O)cc1 59484532 IBWGJAPGPMBGNM-UHFFFAOYSA-N 471.557 3.876 0 40 JHAB CCc1nnc2c(=O)n(CC(=O)Nc3ccc(OCc4ccccc4)cc3)c3ccccc3n12 64871583 NZDBBLNXWFTNKM-UHFFFAOYSA-N 453.502 3.824 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2)c1=O 67205534 VATXCEFKVBLOPT-UHFFFAOYSA-N 455.923 3.574 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2sccc21 67217999 QUVXFYHTOMQZKX-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1cc(F)ccc1F 67218982 LDALUYOQYUKAAJ-UHFFFAOYSA-N 482.834 3.783 0 40 JHAB Cc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(F)cc5Cl)c(=O)n4ccn3n2)cc1 85643103 XWLGSGPOYBSGDQ-UHFFFAOYSA-N 450.861 3.550 0 40 JHAB CCN1CCN(C(=O)[C@@H](C)SC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1 96506617 NPOFNYNKWGNWHL-YMNYDYPGSA-N 466.582 3.855 0 40 JHAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97654832 SWHVYIYALFNGLC-XSFVSMFZSA-N 496.508 3.897 0 40 JHAB CC[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)C(C)C 100741805 QYIURQHUQVHWLF-FHJIGQKBSA-N 482.687 3.900 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)C1 101637575 GPRLAVAHFMVNPB-GAQQMNMRSA-N 462.388 3.643 0 40 JHAB C[C@@H](NC[C@H](O)COc1ccc(OC[C@@H](O)CN[C@H](C)c2ccccc2)cc1)c1ccccc1 102708026 GMVQSYNITLQCBC-PWGHIRGTSA-N 464.606 3.868 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC[C@H]1C 104655197 BQAZBIWEKLUDCI-HZPDHXFCSA-N 456.568 3.626 0 40 JHAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 109033875 WFIRERSNZVDNDL-UHFFFAOYSA-N 494.404 3.834 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216186267 RNULCKIZHFFFQF-OAQYLSRUSA-N 485.650 3.828 0 40 JHAB O=S(=O)(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 216391882 BHKNBTMLVWNXNS-UHFFFAOYSA-N 482.381 3.587 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223012311 CROIMFINIBNKHF-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCCC1 223747480 UALSAQSQSKXXKZ-UHFFFAOYSA-N 458.656 3.797 0 40 JHAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 223999136 NMNMSRYLZYKKAE-RUZDIDTESA-N 480.586 3.709 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224788626 BXTOCJGWRLPACN-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225064859 FGIDFQMUSOWTFD-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1 225443915 KKHNJKGBXQEFMB-SFHVURJKSA-N 490.632 3.881 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225649795 SQUYBGPGJSBLPZ-WMZHIEFXSA-N 491.629 3.622 0 40 JHAB C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965122 DOZCKRYCYNCZEG-PMACEKPBSA-N 468.671 3.715 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014423 BQDJQTZVNBBGCZ-GOSISDBHSA-N 482.654 3.961 0 40 JHAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@H](Cc2cccc3occc23)C1 257259314 KXUIFYRYPQKYLJ-HXUWFJFHSA-N 462.546 3.765 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCC2(CC1)C[C@H](Oc1ccccc1F)CO2 257308171 TVSGCVWQECSANP-SFHVURJKSA-N 467.497 3.939 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260737262 LUZVUIAIUKRAKF-LJQANCHMSA-N 494.057 3.665 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@@H]2C1 408647257 WTXGXZAOZOJFMD-WQTXXOFMSA-N 462.477 3.630 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1 408663788 NVVDOBKXNIVIII-UHFFFAOYSA-N 491.338 3.917 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(F)(F)F)CC1 408713490 BRHMONKYKDQBJC-UHFFFAOYSA-N 460.449 3.893 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(CC(=O)OC)c4ccccc34)C2=O)cc1 409107604 SLLZQLFRUJPTTI-CIAFOILYSA-N 493.541 3.888 0 40 JHAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCn3ccnc3)c2)C1 585270928 DRLBJWJNRTVDRU-VWLOTQADSA-N 471.985 3.648 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCCN1CCCC1=O 585281703 PLWLIOFGZGQSLW-UHFFFAOYSA-N 486.584 3.632 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(Cl)cc1 639767 ITHYEHAMPQRMFR-UHFFFAOYSA-N 490.940 3.762 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cccc(C(F)(F)F)c2)cc1 894024 KJXKURKZZWBNQT-SFHVURJKSA-N 456.486 3.504 0 40 JHAB Cn1c(CNc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 896879 FPEHPCVCQIRIIO-UHFFFAOYSA-N 465.457 3.906 0 40 JHAB COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C(C)(C)C)cc1OC 926075 BPMNQPLKQWKFJY-UHFFFAOYSA-N 490.608 3.840 0 40 JHAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4cccc5ccccc45)C3=O)ccc21 987424 JUCGDFPRYSPXOH-FYJGNVAPSA-N 472.526 3.705 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 1426224 CUMSURYQCWUPSF-HSZRJFAPSA-N 463.559 3.689 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)OCCO4)cc2)cc1 2621567 HYPPYVWYFGOFCR-UHFFFAOYSA-N 496.541 3.869 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1 2659271 NSFFDTLWVORGFD-LJQANCHMSA-N 462.618 3.954 0 40 JHAB COc1ccc(CNC(=O)CCCn2c(S)nc3ccc(Br)cc3c2=O)cc1 2973746 AJDVCICDSOOQKK-UHFFFAOYSA-N 462.369 3.553 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)Nc1ccc(SC(F)F)cc1 3292540 UHGIIYAIVRVDHC-UHFFFAOYSA-N 497.479 3.988 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3314391 WAFYKTGLXXPKLK-UHFFFAOYSA-N 499.552 3.941 0 40 JHAB COc1ccc(-c2csc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)n2)cc1OC 3424938 XZGDOPSSLPGGEW-UHFFFAOYSA-N 451.504 3.842 0 40 JHAB COc1ccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1 3500451 PYWJRKBGBYDHKG-UHFFFAOYSA-N 473.536 3.502 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4400367 IHRXQJHMTXGGII-VGOFRKELSA-N 469.611 3.547 0 40 JHAB O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 4544752 JOAHVPNLVYCSAN-QILISPFLSA-N 464.445 3.989 0 40 JHAB in-vitro COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)cc1OC 6237726 ITJSUHHBBCRTLQ-FQEVSTJZSA-N 491.338 3.716 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)sc(C(C)=O)c1C 6599394 XVVCEXHOTJLRHS-UHFFFAOYSA-N 472.592 3.886 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1 8745003 FZXSWFJXXSWPLX-UHFFFAOYSA-N 468.600 3.824 0 40 JHAB C[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1ccc(Br)cc1 8941172 ILQHVDZNAHVGQX-NSHDSACASA-N 466.336 3.592 0 40 JHAB CCOc1ccc(NC(=O)Cn2cnc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1 9013966 OLKXOWMXIRTZQJ-UHFFFAOYSA-N 464.547 3.895 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 9052011 SFIFCLQGPDNDSG-DHLKQENFSA-N 463.559 3.516 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1ccco1)CC2 9306669 FJMORSMKNOHGKF-RUZDIDTESA-N 481.524 3.800 0 40 JHAB COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)c(OC)c1 9415467 VZTYPFYNWGSVCF-UHFFFAOYSA-N 481.534 3.557 0 40 JHAB O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ccc(Br)cc1)C(=S)N2c1cccc(Cl)c1 9422604 WLDFULSCWXYWER-DLBZAZTESA-N 471.829 3.875 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCCc1ccccc1 9544697 SWAQFALCECMXRW-UHFFFAOYSA-N 492.597 3.734 0 40 JHAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2=O)cc1 9713516 YLUSKXPSDAYUHY-SSOJOUAXSA-N 462.575 3.778 0 40 JHAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9777608 GCPQJVRRROPQEG-MRXNPFEDSA-N 465.501 3.967 0 40 JHAB O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9822579 MEBXZHQDJQDCBW-UHFFFAOYSA-N 492.837 3.933 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(Br)cc2)cc1 10450054 DNTKOQYUEWENFW-UHFFFAOYSA-N 494.455 3.555 0 40 JHAB CCN(CC)CCn1c(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc2ccccc21 10653026 ONAWEAKRLLDLMX-UHFFFAOYSA-N 486.414 3.899 0 40 JHAB Cc1c(O)ccc2c(COC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc(=O)oc12 11468746 RNJJJGWKXPSGFW-UHFFFAOYSA-N 485.558 3.658 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1 12491214 BUDCKKZDQRCNFM-HSZRJFAPSA-N 470.570 3.747 0 40 JHAB COc1cc(Br)c(CC(=O)N[C@H](c2ccccc2F)c2nccn2C)cc1OC 12507278 ZLBNLHANWCWJIX-HXUWFJFHSA-N 462.319 3.787 0 40 JHAB COc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2c[nH]c3ccccc23)cc1 12759060 DLNNFICPRKSWKR-HSZRJFAPSA-N 492.601 3.836 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1cnn(-c2ccccc2)c1 12821897 IIENKUCVUNFMPJ-FQEVSTJZSA-N 455.356 3.706 0 40 JHAB O=C(Cc1csc(-c2cccs2)n1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12890532 CJWXEOBFCYMTCV-UHFFFAOYSA-N 461.634 3.905 0 40 JHAB CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1 12908485 ILAYQDHAAUVZKU-UHFFFAOYSA-N 485.389 3.600 0 40 JHAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506684 YZPIHHFYVMCVOY-DEOSSOPVSA-N 479.533 3.834 0 40 JHAB Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12 13641637 DZCHDINWDGTTBZ-UHFFFAOYSA-N 484.402 3.526 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)c(C)c1 13668880 BBBUTYBIKQBSAF-UHFFFAOYSA-N 475.304 3.586 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O 13680165 KKURFTSJKLYLRK-UHFFFAOYSA-N 464.031 3.539 0 40 JHAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 13770715 FZNPRUUHSCZNHW-WZYRSQIMSA-N 457.436 3.726 0 40 JHAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1 14157366 DEDLDTBSGMZCMJ-NAKRPHOHSA-N 469.541 3.684 0 40 JHAB O=C(CSc1ncccc1C(=O)NC[C@H](c1ccco1)N1CCCC1)Nc1ccc2c(c1)OCO2 14238091 UULPYUCOGNUHFM-LJQANCHMSA-N 494.573 3.701 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1 15307137 FAQDAFCRFBOFCY-UHFFFAOYSA-N 458.458 3.520 0 40 JHAB Cc1cc(Br)cc(COCCOCn2c(C)c(Cc3ccccc3)c(=O)[nH]c2=O)c1 15321215 CCUKDWROINMQIT-UHFFFAOYSA-N 473.367 3.698 0 40 JHAB C[C@@H](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1 15642908 YADRLPFBQQQRSR-FQEVSTJZSA-N 471.623 3.830 0 40 JHAB Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16001928 UWFRZUWQZYUDEX-FXKZBUDASA-N 456.329 3.733 0 40 JHAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@H]1c1nc2ccccc2[nH]1 16307526 GACRRMACTWHNGL-NRFANRHFSA-N 450.520 3.612 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)N(C)C)cc1 17913338 JDEJTRNXFOZARE-VWLOTQADSA-N 477.561 3.754 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 18244726 KPZPUOLIDXERTO-IFOZNXLVSA-N 476.529 3.579 0 40 JHAB CS(=O)(=O)Nc1cccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 20917310 RXFQCJYCQVQWPO-UHFFFAOYSA-N 485.556 3.884 0 40 JHAB Cc1nc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)ccc2o1 22508807 BKVFHCYSLRRXEC-GFCCVEGCSA-N 484.397 4.000 0 40 JHAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)c1 22917373 KDAQPDGVFFQKHS-UHFFFAOYSA-N 473.621 3.710 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 23712666 BGJUELWYVOPQAV-UHFFFAOYSA-N 465.531 3.578 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)C1CCN(c2ccc3nncn3n2)CC1 24761112 HSIDXVSWKHGWPS-UHFFFAOYSA-N 459.579 3.982 0 40 JHAB O=C1CN(C(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c2ccccc2N1 26109318 HYLBSYZUADYDCK-UHFFFAOYSA-N 482.389 3.521 0 40 JHAB CC1(C)CC(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)CC(C)(C)N1 27937238 GHILLQUVISQPDT-UHFFFAOYSA-N 451.331 3.967 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)c1 29986140 ATWVGIUVUJMJPO-UHFFFAOYSA-N 452.530 3.603 0 40 JHAB COc1ccc(CN2CCN(C(=O)Cn3ccc4ccc(Cl)cc43)CC2)c(OC)c1OC 31811568 HGZRDYJFIVWUGJ-UHFFFAOYSA-N 457.958 3.665 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1 32125046 WCSTYENOIULACA-UHFFFAOYSA-N 489.439 3.881 0 40 JHAB C[C@H]1CN(C(=O)C2CCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)C[C@H](C)O1 32926829 OVMZROBQTMTSDM-HOTGVXAUSA-N 464.035 3.577 0 40 JHAB CCc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC)cc4OC)oc3C)c2N)cc1 33291855 GUYZAIGENALSKI-UHFFFAOYSA-N 462.510 3.704 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)Oc1ccccc1 33392370 UORCUDDGFXJZNS-IBGZPJMESA-N 451.596 3.879 0 40 JHAB COc1ccc(C(=O)CSc2nc(CC(=O)NCc3nc4ccccc4[nH]3)cs2)cc1 38488076 UGLWBKJCTCWCJY-UHFFFAOYSA-N 452.561 3.862 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN2C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 40146715 LHTXVEGVIIIISD-OAQYLSRUSA-N 499.614 3.730 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 44875078 QHPZGPMOUSUIAJ-XMMPIXPASA-N 457.640 3.842 0 40 JHAB CC(C)N(C(=O)CS(=O)(=O)CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)C(C)C 58016205 ABLFYFLMIXAHIL-UHFFFAOYSA-N 461.506 3.748 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 62275147 OIGJMGYHMYHZLY-UHFFFAOYSA-N 491.057 3.584 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 62674501 UJQWCFOTNUGBDH-FQEVSTJZSA-N 479.602 3.696 0 40 JHAB Cc1cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237503 LTZLTLYRRKOVTO-UHFFFAOYSA-N 466.494 3.663 0 40 JHAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)ccn3n2)cc1C 67262288 CZHIZLNJGLECLU-UHFFFAOYSA-N 473.552 3.658 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)NCCC5=CCCCC5)c(=O)n4ccn3n2)cc1 67290647 UFYVNFJBJHMLRN-UHFFFAOYSA-N 488.592 3.996 0 40 JHAB CC(=O)C1=NN(c2cccc(Cl)c2C)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 101406765 VQAQTEGJPJJIFO-AEFFLSMTSA-N 460.715 3.734 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)c4ccc(F)cc4)[C@@H]3C2=O)cc1 106536397 FGWNJHUEYKTYOZ-ZYQDXHPFSA-N 481.483 3.790 0 40 JHAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 108195237 RUZKJMGYZSRTRB-UHFFFAOYSA-N 494.404 3.834 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2C)c2ccccc21 111672541 BNUIUNMWVVBAGM-BKUYFWCQSA-N 482.993 3.662 0 40 JHAB O=C(O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 215232953 NFRCVANHJBCJFW-CXUHLZMHSA-N 495.294 3.991 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222520636 PSLUSZDFTHRFFS-OAQYLSRUSA-N 494.057 3.746 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)COc2ccc(C)cc2)cc1OC 223104587 WQNMNYYKSGXSPE-OSVNEOKWSA-N 464.518 3.960 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OCC 223362803 GIKYMKJUKOJJDH-OAHLLOKOSA-N 490.607 3.936 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 223487450 DTVKFIZPCGZJIB-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(C)cc2)cc1 223737795 MCQQSGJQOGIIGG-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)cc1 224675433 JAPRVKCHCSXISD-MRXNPFEDSA-N 463.372 3.778 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)s2)cc1 225077092 WUTXXWVLDYMNPK-UHFFFAOYSA-N 460.581 3.742 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c2ccccc2O1 225081587 VIBHYMUEZMNGBJ-IBGZPJMESA-N 476.595 3.523 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225471314 RCASCHLKHOPYJN-NZQKXSOJSA-N 487.666 3.792 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 226404739 DGSYRDIHAYXHAQ-QCBBPNIISA-N 482.536 3.511 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@H](Cc1ccccc1)C(=O)O 256027835 FJMAZKQKZDHQLU-HXUWFJFHSA-N 492.553 3.978 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1ccc(F)cc1 257205974 BBIOIGUXJXCAQN-DHLKQENFSA-N 468.569 3.897 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408582769 XNFQHIDBGDLPTN-QGZVFWFLSA-N 491.931 3.990 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2OC)cc1 408663930 PSXYMJHUPDFQGJ-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12 409142213 SGNSEKPWVVPCNK-WLGHQHAYSA-N 470.550 3.657 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 409388737 NNIIWEOYHXHLLW-UHFFFAOYSA-N 498.601 3.575 0 40 JHAB Cc1ccsc1S(=O)(=O)N1CCC2(CC1)C[C@H](CC(=O)NC1CC1)c1ccccc1O2 1260065119 ZGIYRYMDUJXOCH-KRWDZBQOSA-N 460.621 3.815 0 40 JHAB Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O 913538 ZIYNSJPCOJZQGT-UHFFFAOYSA-N 491.598 3.936 0 40 JHAB COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC 918737 UBLJQINZSGAHOR-UHFFFAOYSA-N 472.494 3.669 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)c1 1339327 TZLXPHAZYKNXJD-RUZDIDTESA-N 485.500 3.717 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1917072 GJISFLDINXRTAN-GOSISDBHSA-N 458.898 3.541 0 40 JHAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1OC 2100746 MHLCIBFFQKLXFU-LVXARBLLSA-N 459.546 3.813 0 40 JHAB biogenic CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1OC 2691066 GJOSWKVRHLPATC-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB O=c1c2ccccc2n(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)n1-c1ccc(F)c(Cl)c1 2952575 FRLJRNIKOMUQIR-UHFFFAOYSA-N 483.286 3.655 0 40 JHAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 3341211 HXXCBGURFQTUHP-UHFFFAOYSA-N 456.495 3.891 0 40 JHAB O=C(Cc1csc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 3431542 JSGLDADGYANGJR-UHFFFAOYSA-N 468.025 3.601 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCc3ccccc32)ccc1Cl 3620551 PRBFRZUYXLMYRE-UHFFFAOYSA-N 464.971 3.507 0 40 JHAB COc1cccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@H]2CCCO2)c1 6176959 AULUHDNLSXMIDN-LJQANCHMSA-N 467.547 3.643 0 40 JHAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cn1 6244398 JRTSXXIIJPIQOB-UHFFFAOYSA-N 462.325 3.906 0 40 JHAB COc1ccccc1CNC(=O)c1sc2nc3c(c(C(F)(F)F)c2c1N)CN(C(C)=O)CC3 8451275 OFTMUKZZDWJBAF-UHFFFAOYSA-N 478.496 3.741 0 40 JHAB CCOC(=O)c1c(C)oc(NC(=O)COC(=O)c2oc3c(ccc4ccccc43)c2C)c1C(N)=O 8749518 LGZBAWMUMYLOSI-UHFFFAOYSA-N 478.457 3.867 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 8825151 KRXDDVFCNYPWFM-UHFFFAOYSA-N 464.543 3.863 0 40 JHAB COc1ccc(Cl)cc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 8832710 OMVULQWLYWAIFM-UHFFFAOYSA-N 479.858 3.881 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1 8971174 OSKOFAHVKSHYSJ-UHFFFAOYSA-N 467.572 3.522 0 40 JHAB CCCCCC(=O)NN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccccc1 9087963 PYKFNTFUOPPJSJ-HXUWFJFHSA-N 468.579 3.638 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc2c1OC(C)(C)C2 9245683 PMWVWBDGUUSXNO-UHFFFAOYSA-N 474.579 3.601 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O 9315427 URZUULZGIHGRSJ-SGANQWHYSA-N 462.575 3.772 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3ccccc3OC)CC2=O)cc1 9329238 MGHOWJSYKBYEAR-QGZVFWFLSA-N 459.502 3.948 0 40 JHAB CCNC(=O)c1cccc(NC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)c1 9376881 FXJGFGJAOSUZGD-UHFFFAOYSA-N 468.557 3.960 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccco3)C2)c1 9381002 MYHLZRNJGMUGRE-OAQYLSRUSA-N 473.576 3.890 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CC(C)(C)NC2(C)C 9391508 OLBZIEQDPRDPNZ-UHFFFAOYSA-N 493.651 3.587 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=S)n2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cn2)c1 9445070 AJJMWUYKHCKRMQ-UHFFFAOYSA-N 499.401 3.622 0 40 JHAB Cc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1 9515154 KJWMDYQQUQQVBB-HNNXBMFYSA-N 492.527 3.876 0 40 JHAB Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1 9519856 FERLRPPPKYEJDM-UHFFFAOYSA-N 481.618 3.929 0 40 JHAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12 9549615 JVMPGOZLALJQOC-QGZVFWFLSA-N 494.642 3.926 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@H]2c2cccn2C)c1 9664833 MADZRRROGJBGFQ-QHCPKHFHSA-N 452.580 3.626 0 40 JHAB CN(C)CCCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(Cl)cccc2s1 9707964 AWDKHMLKBQHIGZ-UHFFFAOYSA-N 452.001 3.952 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)NCCN3C(=O)CSC3=O)nc2c1 9713591 DTHJUOAIJPPDBF-UHFFFAOYSA-N 467.572 3.814 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C)c1 9725164 FHUVUATZOSTBQU-IBGZPJMESA-N 451.552 3.506 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccc(C(C)(C)C)cc1)c1ccccc12 9925754 JEHXNSCXJSIJQL-AREMUKBSSA-N 494.617 3.955 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 10111012 LPCNRSMHVLJFQZ-RUZDIDTESA-N 480.586 3.791 0 40 JHAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 10276168 LNFAVLZZIXIFNH-NDEPHWFRSA-N 496.523 3.769 0 40 JHAB Cc1cc(C)c(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)c(C)c1 11566431 GXMKYKDDLPNWJD-UHFFFAOYSA-N 470.376 3.727 0 40 JHAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 12062789 YJGQQGBQPGSQAG-WZONZLPQSA-N 481.570 3.950 0 40 JHAB COCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cc(OC)c(OC)c(OC)c1 12498602 MOJHJWLZJUBMMZ-UHFFFAOYSA-N 486.594 3.965 0 40 JHAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 12530716 IWVXHMKUPIUGRT-QZTJIDSGSA-N 470.909 3.789 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1 12882745 ZAHCMWMESIFJJA-NRFANRHFSA-N 494.560 3.746 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)Nc3ccccc3C(N)=O)c3c4c(c(=O)oc23)CCC4)O1 12887281 HJWSTTKGRFVIJI-UHFFFAOYSA-N 462.502 3.502 0 40 JHAB biogenic CN(C)C1(CNC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CCCCCC1 12888977 FHTURIUELCRDGY-UHFFFAOYSA-N 479.668 3.723 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13030804 LVSXHDAPRGZNMB-RUZDIDTESA-N 474.540 3.902 0 40 JHAB COc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)n2)cc1OC 13083874 RRUHIYRBOHGOQD-MRXNPFEDSA-N 483.521 3.799 0 40 JHAB COc1cc(OC)c([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1OC 13567282 VHKKKCMYTLHCLY-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB CN(C)CCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 13718461 WLSUGVFISKBWIJ-UHFFFAOYSA-N 463.943 3.573 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)cc1 14126310 IUFZCAIQEUSHOO-UHFFFAOYSA-N 454.552 3.918 0 40 JHAB COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1OC 15463723 OSDICEUUZOQABT-UHFFFAOYSA-N 458.511 3.916 0 40 JHAB CN(CCOc1ccccc1F)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 16112550 HHOOFFSKAYOZRY-UHFFFAOYSA-N 454.523 3.728 0 40 JHAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=N1 17135925 MPBRUNUQZFNTFE-MGSPXPDISA-N 485.565 3.789 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@@H](C)N3)sc2c1CC[C@H](C)C2 17136333 WZXJYSAKOXTCJJ-HOSYDEDBSA-N 453.515 3.904 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n(-c2nc3ccc(F)cc3s2)n1 21685160 WTLPCVKBPKKTKD-UHFFFAOYSA-N 485.566 3.966 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)cc1 22531154 WKLYXOXEIVXDCZ-UHFFFAOYSA-N 450.973 3.698 0 40 JHAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 23120933 RPMUVTRWKRALLN-AWEZNQCLSA-N 456.905 3.507 0 40 JHAB CCOc1ccc(-n2ncc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)c2C)nn1 23571517 FGKAMRMLOKCPER-SFHVURJKSA-N 478.553 3.544 0 40 JHAB O=C(Nn1cnc2ccccc21)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 24484016 BMWAMGNMCHUCJU-XMMPIXPASA-N 470.554 3.849 0 40 JHAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)CC2)c1C 24610572 CCADGKBEARWLBB-UHFFFAOYSA-N 490.069 3.847 0 40 JHAB CCOC(=O)C1=C(COc2ccc(C(=O)c3ccc(F)cc3)cc2)NC(=O)N[C@@H]1c1ccco1 26911474 XQBBFBOUKJDCRX-JOCHJYFZSA-N 464.449 3.900 0 40 JHAB CC1(c2ccccc2)COC2(OC1)C(=O)N(CN1CCN(c3ccccc3)CC1)c1ccccc12 28630251 UZAOEBSZHYSXGD-UHFFFAOYSA-N 469.585 3.970 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCc4sccc4[C@H]3C)ccc2Cl)C[C@@H](C)O1 30548792 MRKYHZQVEWQKGE-QLFBSQMISA-N 469.028 3.959 0 40 JHAB CCSCn1nnc(-c2ccc(Br)cc2)c1C(=O)Nc1ccc(C(N)=O)cc1 32611857 MCMHSZFRTFBGHS-UHFFFAOYSA-N 460.357 3.769 0 40 JHAB CNS(=O)(=O)c1cc(C(=O)O[C@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)ccc1Cl 32837599 RELNYSGWYIMYNO-NRFANRHFSA-N 488.949 3.794 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 35080054 UPMJDYJMPZBVDV-UHFFFAOYSA-N 474.922 3.945 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)C1 36127984 CONNCIFGINOMSW-GDBMZVCRSA-N 454.951 3.766 0 40 JHAB O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)Nc1ccccc1C(=O)Nc1ccccc1 36383190 GFNISTIEBKRCRM-UHFFFAOYSA-N 476.964 3.989 0 40 JHAB COc1ccc(-c2cnn3c(C)c(C(=O)N4CCN(Cc5ccccc5)CC4)cnc23)cc1OC 38829691 PGPGBVVKSUTAJT-UHFFFAOYSA-N 471.561 3.680 0 40 JHAB Cc1cc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)c2cnn(Cc3cccs3)c2n1 39555371 SNDHWAGADHAFOI-UHFFFAOYSA-N 463.548 3.652 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1cccc(Cl)c1 40015972 ZTSYMZJGKOXFDO-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB CC(C)[C@@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)c1nc2ccccc2[nH]1 40071951 COJBVYZLOFWXJG-BVAGGSTKSA-N 459.550 3.765 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 40153436 PLBVSGBBIQQBPE-UHFFFAOYSA-N 462.978 3.539 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccn3)[C@H]3CCSC3)CC2)c(C)c1 48354896 LOFNVWJFVFTNOF-QHCPKHFHSA-N 487.691 3.942 0 40 JHAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCc5cccnc5)C4)nc23)cc1 49421316 PERYWXPOWRPGSJ-IBGZPJMESA-N 459.575 3.888 0 40 JHAB CCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(Cc2ccccc2)C1 58215785 LICQDIJPIGBMMT-AREMUKBSSA-N 450.627 3.838 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1 64985690 JQDGSRUVVNNPNB-NRFANRHFSA-N 458.923 3.944 0 40 JHAB C[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)c3s2)C1 67226067 SHSYPPRBZCWRHS-GFCCVEGCSA-N 451.474 3.747 0 40 JHAB CN(C)CCn1ccc2cc(NC(=O)[C@@H]3CSCN3C(=O)c3c[nH]c4ccccc34)ccc21 78720194 CTVIYXCQSAPKNJ-QHCPKHFHSA-N 461.591 3.838 0 40 JHAB Cc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)nc23)cc1 85644461 RTXSVLOPUIFTHC-UHFFFAOYSA-N 469.457 3.512 0 40 JHAB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1NC(=O)c1ccco1 89646834 FMTOGQMPLRSMST-UHFFFAOYSA-N 453.520 3.877 0 40 JHAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@H]1CCCN12 101410197 FHIXKGYRGKAFAC-FDGPYGQJSA-N 469.463 3.551 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@H]1c1ccc(OC)c(OC)c1 103828789 MVAHCPJVEGZBIY-QHCPKHFHSA-N 499.589 3.922 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 216255822 QJLNYAKNHWXLHS-OFNKIYASSA-N 458.624 3.937 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222495529 VNIFTTNKCUTLPZ-XMMPIXPASA-N 487.666 3.873 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222837854 PNACRCCLPPZDPB-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 223524304 JUCCUOUYBOLPCC-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB COc1cc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc(OC)c1OC 223672147 GMEAEHQBWRLOSA-ZHZULCJRSA-N 450.491 3.701 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 224060865 ZXEHLONVCGNEAP-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 224186467 UNMTVBQIZFXTNB-UHFFFAOYSA-N 483.615 3.598 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224528990 SHLRFHYVRKJZAD-HSZRJFAPSA-N 487.666 3.649 0 40 JHAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCc2ccc(Cl)cc2)S1(=O)=O 224581931 OCRRJEYEKGYDGV-UHFFFAOYSA-N 464.971 3.617 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224794706 MHXMVBWYAJRWOG-GOSISDBHSA-N 494.057 3.612 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225002169 UPTFSJBRCUXAHX-LEWJYISDSA-N 487.666 3.908 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225178802 QOHRRZFDHPTOMW-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225264235 UEXJQGFPAWYFFW-UHFFFAOYSA-N 498.939 3.873 0 40 JHAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 225649622 UUFIDIDARQKHSE-UHFFFAOYSA-N 472.954 3.510 0 40 JHAB Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225883867 LSHOFGMXSGGNIW-UHFFFAOYSA-N 463.968 3.984 0 40 JHAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(Cl)cc(N2CCOCC2)n1 225999674 AZHFAVPTSDCZHP-UHFFFAOYSA-N 482.437 3.655 0 40 JHAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)ccc21 226094983 BFWRUCAARBULLP-UHFFFAOYSA-N 479.562 3.725 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1 245227135 BRVWAJVUJNCOAL-RTBURBONSA-N 450.626 3.849 0 40 JHAB CCC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500630 ZDYCZYXJKQFZOO-GGAORHGYSA-N 468.602 3.713 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3nccs3)C2)ccc1Cl 257298797 RNHXRKOULFAYKS-DEOSSOPVSA-N 477.074 3.930 0 40 JHAB CC[C@H](NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(OC)c(C)c1 260815366 WPCJNQQXSHQASL-LAUBAEHRSA-N 466.987 3.842 0 40 JHAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1 260816419 UTFFWKRORMDWJB-JOCHJYFZSA-N 499.677 3.790 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260885841 CMMXABKTWSVPRE-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ccc(Cl)cc3)C2)cc1 260903515 PENIGHQGLVAMRI-KRWDZBQOSA-N 453.029 3.958 0 40 JHAB CCOc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1NC(=O)c1ccccc1 408560799 QALJSTWNAPELER-UHFFFAOYSA-N 454.548 3.867 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 408561185 HAEXGEBPWJSTEJ-UHFFFAOYSA-N 479.558 3.722 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)cc1Cl 408584170 MPZQHIVBSNTARZ-HKUYNNGSSA-N 465.015 3.887 0 40 JHAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Cl)ccc21 408606903 MOIKCQSYRZXEGV-UHFFFAOYSA-N 477.348 3.732 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1cccc2ccccc12 409029719 AQMDUEBODHDALB-WLGHQHAYSA-N 470.550 3.657 0 40 JHAB Cc1nc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)sc1C 526052639 HTPZXJLFTHBWKD-LBPRGKRZSA-N 456.399 3.926 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F 1317698 VHFJHWDMMMTMKN-JJRVBVJISA-N 459.287 3.718 0 40 JHAB COc1cc2cc(CN(CCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 1335661 LZOLGVDORKYTQE-UHFFFAOYSA-N 458.946 3.794 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)cc1 1339467 VMNJCMKMYUPVQX-SANMLTNESA-N 480.528 3.819 0 40 JHAB O=C(c1cccs1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 1363965 QNAZVVFDLRIVJD-KRWDZBQOSA-N 472.592 3.602 0 40 JHAB COC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2271964 PUBUTQYZOVODAD-UHFFFAOYSA-N 470.576 3.520 0 40 JHAB Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)sc2c1 2630666 BEMUGOMPQYAKAT-HOTGVXAUSA-N 459.593 3.963 0 40 JHAB O=C(NCCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3410873 WJTIVOVPFJGAFE-UHFFFAOYSA-N 499.416 3.524 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 8720375 PIXMVVFLBJIBTE-UHFFFAOYSA-N 490.677 3.753 0 40 JHAB COCCn1c(C)cc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1C 8725971 ZMFVBAXNRWTQDK-UHFFFAOYSA-N 453.612 3.903 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3OC)cc2Cl)CC1 8897160 LRVVEGBKAKRRQP-UHFFFAOYSA-N 475.014 3.842 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CSc2nccc(C)n2)n3C)cc1 8991396 LUUSLFIHEIHJOL-UHFFFAOYSA-N 455.565 3.773 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1ccc(F)c(Cl)c1 9011497 CSXGHGOLCVWCLZ-UHFFFAOYSA-N 456.813 3.664 0 40 JHAB CCOCCCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccncc1 9162423 KBSLQLMVBSQTHY-QGZVFWFLSA-N 454.600 3.952 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c1 9172407 YTCIZRNHWBRTPC-UHFFFAOYSA-N 462.568 3.912 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 9231909 OTTQDUUAIITPFL-AWEZNQCLSA-N 450.413 3.639 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccccc2)cc1 9260310 ZSWSYWLCKVZGIY-HSZRJFAPSA-N 485.587 3.607 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@H]1c1cccc(Cl)c1Cl 9383133 JHMXPHPYKDFDER-QGZVFWFLSA-N 472.328 3.774 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)cc1 9412712 NZVRVVPCUYNWPJ-HZPDHXFCSA-N 470.551 3.664 0 40 JHAB Cc1c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)oc2ccccc12 9458072 DFHPYJLDHCCJFK-UHFFFAOYSA-N 456.520 3.711 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1 9464889 BEWFTEQRAWGOBM-UHFFFAOYSA-N 458.989 3.714 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1N1CCOCC1 9471070 NLALVXHUHSNSIU-UHFFFAOYSA-N 477.590 3.514 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 9640213 MPNFVUPRDAVSQX-MUUNZHRXSA-N 496.523 3.769 0 40 JHAB CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c2O1 9659785 GSFDWNBLQWTYKK-UHFFFAOYSA-N 452.532 3.879 0 40 JHAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 9668651 NQBZXNIWCPIXQJ-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9669603 DFRONTYVXUMCMV-NRFANRHFSA-N 456.564 3.610 0 40 JHAB CC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713379 ZPFQWIWBPNVXKT-CQSZACIVSA-N 461.909 3.609 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9726581 XKRHHFFJGNHYAG-UHFFFAOYSA-N 493.541 3.638 0 40 JHAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(-c3nnc4n3CCCCC4)cc1)C2=O 9823077 JKHLFTHNRLZGEP-QUGAMOGWSA-N 478.597 3.747 0 40 JHAB CCOc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C(=O)NC1CC1)c1ccc(F)cc1)C(C)C 12238806 SSFMJDVRLRMMKE-VXKWHMMOSA-N 456.514 3.542 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1F)c1ccco1 12487628 IWEICZBJRUPTPK-VWLOTQADSA-N 489.503 3.828 0 40 JHAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(Br)c1 12783070 BPNVRIDDOUYNBH-UHFFFAOYSA-N 495.395 3.568 0 40 JHAB COC(=O)c1sc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)nc1C 12833768 ZXTBEVAPJMGMPQ-SECBINFHSA-N 488.620 3.746 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1ccc(C)cc1 12848797 ZBLHGQOIVCWPSL-UHFFFAOYSA-N 471.513 3.511 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501607 ZMSJIOLDARHPCW-UHFFFAOYSA-N 466.563 3.610 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13506792 NKSCASHNRSSOTP-VWLOTQADSA-N 475.545 3.851 0 40 JHAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1cc2ccccc2o1 14269070 VXDRVXJDWYVFSO-UHFFFAOYSA-N 455.408 3.965 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)c1cc(C)n(C2CC2)c1C 15019851 ZAWDZGTVQKJMTG-UHFFFAOYSA-N 487.651 3.992 0 40 JHAB COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1 15672046 LHHHCNFCFANTOT-RTBURBONSA-N 451.445 3.501 0 40 JHAB biogenic,in-vitro CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccn2)CC1 16637185 HUTPBNVZNOZLTD-GOSISDBHSA-N 467.422 3.589 0 40 JHAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135707 WPKBJGSAOMCLEN-UHFFFAOYSA-N 487.495 3.789 0 40 JHAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)c1ccc(Br)cc1 19925892 PJFIMVMRICGVCQ-UHFFFAOYSA-N 495.424 3.519 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 20492384 SMPDVWOANWQWFA-CYBMUJFWSA-N 470.378 3.913 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12 21978929 BXMYXAUBFYIDLJ-UHFFFAOYSA-N 467.844 3.694 0 40 JHAB CC(=O)c1ccccc1NC(=O)[C@H](C)Sc1nc(CN2CCOCC2)nc2ccccc12 22188601 RVOSGGOXTXVPRC-KRWDZBQOSA-N 450.564 3.784 0 40 JHAB O=C(Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)c1ccc(Cl)cc1 22699192 YDLAIPZXNWVUAV-UHFFFAOYSA-N 454.983 3.936 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1 22899686 STQRDTQHDIAVTK-UHFFFAOYSA-N 451.508 3.602 0 40 JHAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)OCC(=O)Nc3sccc3C(N)=O)sc2n1 23059780 XOQLWYXWAXQRLX-UHFFFAOYSA-N 454.533 3.660 0 40 JHAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@H]1c1cccs1 23989418 PAMSWXIVPAECRL-IBGZPJMESA-N 492.586 3.840 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 24608686 NTDQOOUATHMHLY-UHFFFAOYSA-N 452.960 3.538 0 40 JHAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2cccc3cccnc23)CC1 25139091 PXMCISJJWFWZFN-UHFFFAOYSA-N 451.470 3.640 0 40 JHAB CCCCCc1nnc(NC(=O)[C@H](CCSC)NS(=O)(=O)/C=C/c2ccccc2)s1 26557316 BOSACJXCFVTJCC-VOGRQWBCSA-N 468.670 3.921 0 40 JHAB CCOC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c(C(=O)OCC)c1C 32109318 PYHXKFDFLRLHAS-FMIVXFBMSA-N 476.576 3.945 0 40 JHAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)c(Br)s1 32589215 VSUQMRAHOWQLKP-UHFFFAOYSA-N 460.249 3.997 0 40 JHAB O=C(CCn1nc(O)c2ccccc2c1=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 32738253 DIHSPJIFLCHZAF-SWZHGPIRSA-N 451.526 3.906 0 40 JHAB O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 32871581 NDUHLYSYICNVKR-UHFFFAOYSA-N 498.914 3.896 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325571 SAHXCLZRJKBSTB-HXUWFJFHSA-N 457.983 3.844 0 40 JHAB COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OS(=O)(=O)c1ccc(C)cc1 33414157 XMWGPINTBAHRBO-HMAPJEAMSA-N 478.551 3.542 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)c1 33656568 OEXJJNNQCATFAS-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1 33808955 NXVDJIYLXSJKBL-DLBLZJNESA-N 470.550 3.657 0 40 JHAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 40013075 IKOYLNABACVUFU-UHFFFAOYSA-N 483.922 3.740 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1 45925022 PUIYFAZJAIXZJS-UHFFFAOYSA-N 454.986 3.646 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)N1CCCc2ccccc21 57493712 CCFIQBGVMQETDV-UHFFFAOYSA-N 451.573 3.508 0 40 JHAB CCCCN(CC)C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 57504499 JIUNRAPKELEPIG-UHFFFAOYSA-N 454.918 3.515 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286034 OQDSOAXVRVVABG-XMMPIXPASA-N 484.547 3.575 0 40 JHAB COC[C@H]1CCCN1C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 67898933 QSAXIFADVXCMDT-CTXJUFAUSA-N 484.681 3.811 0 40 JHAB biogenic,in-vitro Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cnn1-c1cc(-c2nc(C(C)C)no2)ccn1 72328807 FMRPRPJQONXORQ-UHFFFAOYSA-N 475.528 3.851 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 101467079 QQDNBAGDPOEDRE-GGILJOMBSA-N 460.530 3.879 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(F)cc4)N4N=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 103519052 FGWNJHUEYKTYOZ-NGSHPTGOSA-N 481.483 3.790 0 40 JHAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2nc(O)sc2[C@H](c2ccccc2)[C@H]31 169293565 IVPGAULDPUIBKM-UAQHBJHISA-N 498.626 3.821 0 40 JHAB CCOc1ccccc1N(CCCC(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 223194798 PXJMXEOTPYOVFQ-UHFFFAOYSA-N 472.658 3.870 0 40 JHAB COc1ccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccc(C)cc3)n2)cc1 223323397 VCKFGJWQQOSOMH-STZFKDTASA-N 458.474 3.734 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1 223473806 ABRZXDRVDOOVIS-UHFFFAOYSA-N 452.576 3.777 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224121828 YVZBRPUEDNGQSH-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CCCC[C@H](CC)CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 224514410 JXQXPXSHTCEAMM-MBSDFSHPSA-N 460.596 3.984 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225473179 OZZBAJOLFLAJAK-MRXNPFEDSA-N 480.346 3.612 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225577858 KSBNYSNDUMJECD-XUZZJYLKSA-N 487.666 3.646 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225934057 SDVJDZIBBCIESH-IAGOWNOFSA-N 475.062 3.936 0 40 JHAB CN(Cc1cc(C(C)(C)C)ccc1OCc1ccccc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257206358 BDAHRKBGVGUCJQ-INNMJMHTSA-N 479.665 3.709 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC(c3cncc(-c4ncc[nH]4)n3)CC2)ccn1 257240304 HSYUNXBTMFJKSK-UHFFFAOYSA-N 454.534 3.881 0 40 JHAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc(-c4cn(C)nc4C)no3)C2)o1 257281782 OQZONVIOACDSLB-SFHVURJKSA-N 461.522 3.991 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)cc1 260717867 PWZUFGDDYZAYAS-IBGZPJMESA-N 498.605 3.832 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260770253 RKUGHPCYDGVOIU-YJYMSZOUSA-N 472.966 3.918 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 260943119 UDGOHEPMNPPGCL-GOSISDBHSA-N 486.615 3.715 0 40 JHAB COc1ccc(OC)c(CNC(=O)c2nc(-c3ccnn3-c3ccc(C)cc3)n3ccncc23)c1 306129404 ICBBQFOGGRVJFL-UHFFFAOYSA-N 468.517 3.838 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 408563746 XAVPWDUCFAPJHK-UHFFFAOYSA-N 480.542 3.551 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1 408584089 LMTDSLFZOZJSNJ-UHFFFAOYSA-N 452.576 3.966 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 408630051 MSBKDILBSPNGTA-UHFFFAOYSA-N 495.601 3.595 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408640209 IBTOMOWTTPVWJD-VASINYHSSA-N 458.514 3.657 0 40 JHAB Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)on3)cc2)c1 408667802 RGEDJDKWBRLFQL-UHFFFAOYSA-N 451.479 4.374 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409233431 SEHLCMDVPPOBBH-UHFFFAOYSA-N 465.575 3.737 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(COC)c3)CCO2)C1=O 643556491 KNQCTNSQCPFUAP-MUUNZHRXSA-N 480.605 3.698 0 40 JHAB CCN1CCC(C(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)CC1 643561768 HJZSKFLUOWILBU-OAQYLSRUSA-N 455.643 3.637 0 40 JHAB CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCCOc2ccccc2)CCC1=O 1615155853 HYNCXIVBFQUZIG-DEOSSOPVSA-N 495.620 3.562 0 40 JHAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 1373459 QIUKASSSOYMLDO-QHCPKHFHSA-N 472.593 3.821 0 40 JHAB CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccc(OC)c3)N12 2181128 ULBBZUCRDQHHIU-HXUWFJFHSA-N 482.924 3.905 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 3290693 SYJTWFSNBHUANN-UHFFFAOYSA-N 451.548 3.601 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1Br 3348391 HVPVVWAYBYVSHZ-UHFFFAOYSA-N 454.752 3.929 0 40 JHAB CCOCCCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Cl)cc1 3361980 TYRKQLMLPKZJBK-UHFFFAOYSA-N 456.959 3.880 0 40 JHAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1-c1ccccc1 3406246 QSKUHTLLMZPEKF-UHFFFAOYSA-N 473.558 3.984 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 4058054 PHZWBSTZHMMLTI-IBGZPJMESA-N 479.533 3.891 0 40 JHAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 5706609 DXLVRAIEXIGTOD-FGZHOGPDSA-N 451.523 3.765 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 6134448 CIYDUJZAQPKTBJ-IBGZPJMESA-N 492.045 3.766 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)c(=O)[nH]c2c1 6198619 JSOVALJYUDUNDZ-DEOSSOPVSA-N 458.566 3.925 0 40 JHAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCN(C(=O)c2cccs2)CC1 8824522 JFNNPIZTZXEWQP-UHFFFAOYSA-N 466.632 3.889 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2Cl)CC1 8831630 HTAZBJRAFBGJJX-DHZHZOJOSA-N 456.999 3.925 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 8861541 ONTAWJUXKGGYOJ-UHFFFAOYSA-N 496.618 3.742 0 40 JHAB COc1ccc(OC)c(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccc(OC)c(OC)c2)c1 9043704 LBXVTXNUIZFHOY-HOFKKMOUSA-N 488.496 3.802 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2c2cc(C)ccc2n3C)c1 9153583 ZAPJYHGCSHVLLU-UHFFFAOYSA-N 482.540 3.908 0 40 JHAB C[C@@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N1CCN(c2ccccc2)CC1 9220794 LLSKIMJPDYUNHZ-LJQANCHMSA-N 476.552 3.784 0 40 JHAB Cc1nc(-c2cccc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c2)cs1 9256143 QXLMJSSCLJHGIT-UHFFFAOYSA-N 466.588 3.918 0 40 JHAB COC(=O)c1ccc(CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 9449137 BNECZFYNFPNJHC-UHFFFAOYSA-N 476.620 3.910 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)sc(C(=O)N(C)C)c1C 9468329 LJOSPZFETHKPHM-UHFFFAOYSA-N 476.580 3.551 0 40 JHAB CCc1ccccc1-n1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1N1CCOCC1 9469404 FSKFDRUVFJONCN-UHFFFAOYSA-N 481.626 3.709 0 40 JHAB CCn1cc(C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(C)nc21 9630956 DIBBBJUSKIZKJG-BTVKBFDZSA-N 451.567 3.603 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(-c2ccco2)o1 9666618 UNHHKPQDNFSCQK-UHFFFAOYSA-N 462.553 3.543 0 40 JHAB CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nnc1-c1cccc(C)c1 9669423 URHDGWVLUHMORT-UHFFFAOYSA-N 455.559 3.992 0 40 JHAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 9715614 UUULMRACJQVRSP-UHFFFAOYSA-N 493.545 3.642 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nn1-c1ccccc1C(F)(F)F 10218021 WUXRTLCLUQLHKB-UHFFFAOYSA-N 490.526 3.815 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1 10540499 WFSWZTBQAPGUFU-UHFFFAOYSA-N 487.666 3.746 0 40 JHAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 10542420 TXNOUOVNWPMAHK-HOTGVXAUSA-N 478.998 3.740 0 40 JHAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3nc(OC)cc(OC)n3)c3ccccc3n2)cc1 11157944 BXLMRJZLBURQKI-UHFFFAOYSA-N 474.473 3.513 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CNC(=O)c1cccc(Cl)c1 11653059 UGCMDWHGHVIBSV-UHFFFAOYSA-N 467.909 3.978 0 40 JHAB Cc1nc2ccccc2c(C)c1CC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12536508 BBSBBSTVZXIAEP-UHFFFAOYSA-N 485.588 3.564 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12548232 YZOHPGDERFAYJP-UHFFFAOYSA-N 460.987 3.603 0 40 JHAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(C)n(Cc3ccc(S(N)(=O)=O)cc3)c2C)cc1 12695991 FZGSVQWCNBDPLJ-GOSISDBHSA-N 483.590 3.547 0 40 JHAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1CCN(C/C=C/c2ccccc2)CC1 13128705 SQFJFMUUWVNPIH-RMKNXTFCSA-N 474.026 3.596 0 40 JHAB CCc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1 13501284 IIFBTIRASOTZJG-UHFFFAOYSA-N 462.525 3.851 0 40 JHAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508671 LYBZKYWAYXWDMP-DEOSSOPVSA-N 477.590 3.647 0 40 JHAB CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc2c(c1)OCO2)CO3 13608245 MDYSAWRBXVCJEZ-UHFFFAOYSA-N 451.475 3.678 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2Cc2ccco2)cc1 13838582 YYLUMJKRPLOZQM-NRFANRHFSA-N 467.522 3.954 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)cc1 14066086 XIUNJDRHQLLUTP-IBGZPJMESA-N 466.607 3.841 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2)c(=O)n(-c2ccccc2)n1C 14231309 ZIBCOCUQKFBQAO-UHFFFAOYSA-N 484.512 3.760 0 40 JHAB CSCC[C@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 14361417 LDEWEAVSUFAMKA-HNNXBMFYSA-N 491.422 3.523 0 40 JHAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 14877389 BCBPQFZFZLQBQQ-MVGZEHJDSA-N 456.395 3.514 0 40 JHAB O=C(COc1ccc(Cl)cc1)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047842 BYCFAFQTBAXQOD-UHFFFAOYSA-N 493.950 3.770 0 40 JHAB CCCOc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 16845539 JLIDJPRWNTYSQK-UHFFFAOYSA-N 499.658 3.978 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2cccs2)cc1 17043275 ZGSIPAFRDMGVRA-FQEVSTJZSA-N 477.007 3.658 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)cc1 17702362 KGEPQIWEZWHLDR-QFIPXVFZSA-N 453.564 3.956 0 40 JHAB CN(c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1 19856898 VKFJYWZCVDIBJL-UHFFFAOYSA-N 453.539 3.613 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 20012955 KNDNQEKFLJAACI-GFCCVEGCSA-N 461.367 3.509 0 40 JHAB Cc1cccc(O[C@@H](C)C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)c1 21884554 LGOHGESFJHLTEJ-IBGZPJMESA-N 489.601 3.551 0 40 JHAB C/C(=C\Cc1c(O)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2)CCC(=O)O 22056425 ATGXPGLZKZKOOJ-MKMNVTDBSA-N 460.504 3.801 0 40 JHAB in-vitro Cc1ccc(-c2cnc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)n2-c2ccccc2)cc1 22267574 LJXWMQQESNJBLO-UHFFFAOYSA-N 485.569 3.776 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)CC2)cc1 22276828 PEBXZKAJLSVXKK-UHFFFAOYSA-N 483.565 3.593 0 40 JHAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)N1CCS[C@H]1c1ccccc1F 22358691 SRCFAVPOAUHHET-DEOSSOPVSA-N 484.622 3.967 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4cc(Cl)ccc4Cl)CC3)n2)cc1 22902773 HYYAYNHCYPEABK-UHFFFAOYSA-N 477.348 3.775 0 40 JHAB CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12 22997367 SXXMFYXJKJQWQM-UHFFFAOYSA-N 467.591 3.999 0 40 JHAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)nc12 22998642 KKUNDGGOYKTWBR-DHZHZOJOSA-N 453.564 3.692 0 40 JHAB COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1OC 23153789 MGZIGDXGUZMRBN-UHFFFAOYSA-N 451.548 3.675 0 40 JHAB O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 23538179 QTPBZKSSDBOEEZ-QHCPKHFHSA-N 463.622 3.843 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)Cc2ccco2)cc1 23714328 CVQNLPCGRWWVGU-UHFFFAOYSA-N 486.546 3.669 0 40 JHAB CC(C)Cn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1ccccc1F 27122878 YXFMAVHCZUVCDG-UHFFFAOYSA-N 497.640 3.981 0 40 JHAB COc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 27740475 OGDRMBLQDFTMMG-GFCCVEGCSA-N 462.749 3.534 0 40 JHAB O=S(=O)(c1cccc(CSc2nc(NC3CC3)c3ccccc3n2)c1)N1CCOCC1 32624199 CXXHUAUSNROGLB-UHFFFAOYSA-N 456.593 3.517 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCCOc3ccccc3)N(c3ccc(Br)cc3F)[C@H]2C1 32640616 ZDQNTAUOXUCWHD-AEFFLSMTSA-N 485.400 3.742 0 40 JHAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C 33999514 YNNURTVKPVJVEI-WIDHOSKQSA-N 455.378 3.736 0 40 JHAB biogenic COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)CC1 34668486 CCIRPCCMFIKEEC-UHFFFAOYSA-N 484.644 3.975 0 40 JHAB COc1cc(CO)cc(I)c1OCc1ccc(I)cc1 34772778 DOHILUZKQUHNSI-UHFFFAOYSA-N 496.082 3.976 0 40 JHAB CO[C@@H]1[C@H](OC(=O)/C=C\C=C/C=C\C=C/C(=O)O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 37858587 NGGMYCMLYOUNGM-QJQBUMTLSA-N 458.551 3.915 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-n4cccn4)ncn3)cc2)cc1Cl 38670415 SARJRTMMNNSXHU-UHFFFAOYSA-N 456.915 3.869 0 40 JHAB COc1cccc(N2CCN(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)CC2)c1 57281352 VUJBSJFUTYISDX-UHFFFAOYSA-N 479.602 3.883 0 40 JHAB C[C@H](NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1cc2ccccc2o1 62734799 XCRPFUKFOHUZHA-SFHVURJKSA-N 491.979 3.632 0 40 JHAB C[C@H](NC(=O)CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)c1ccccc1 67317652 WROVPPSKPLITLE-INIZCTEOSA-N 462.472 3.536 0 40 JHAB COc1cccc([C@H](C)NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)c1 67319588 BMGKANKERXDBRK-KRWDZBQOSA-N 463.563 3.545 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 96402882 YLUQWJAHLLAJBJ-SQVYLTPJSA-N 451.526 3.888 0 40 JHAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 100421751 BHJWDUQWWDQANZ-AZXNSQLWSA-N 472.994 3.763 0 40 JHAB CCCNC(=O)[C@H]1CN(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c2ccccc2O1 103352152 DGFDFKLCONAPEE-ZJSXRUAMSA-N 467.566 3.887 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 107852560 QJVQBMZYRRIFLX-INIZCTEOSA-N 453.568 3.662 0 40 JHAB Cn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCCCCC1 199408283 QYYFGAHWPPBARW-OALUTQOASA-N 452.555 3.963 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222622400 IRZZUILKFDMXBZ-HSZRJFAPSA-N 491.629 3.541 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 222646422 UFCPLBDMKIHSFX-OAHLLOKOSA-N 485.002 3.789 0 40 JHAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 222823580 YODUPEVTPRFHBK-UHFFFAOYSA-N 454.951 3.691 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222979670 VAQPOSHMZGZSCK-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1 223078516 IRTOBOMJZOVVLL-FCHUYYIVSA-N 450.564 3.668 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccccc2)cc1 223718712 PMDJIEZEYOAWMW-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccccc1F)S(C)(=O)=O 224529823 NHHJOTCTAUSDCR-JOCHJYFZSA-N 461.603 3.673 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1cccc2ccccc12 224655413 FBDHZFXRHFBEFU-UHFFFAOYSA-N 465.619 3.908 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 225468437 OAIVYWPMMYYRNW-CQSZACIVSA-N 453.377 3.985 0 40 JHAB O=C(NCCSCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225504171 SCCXAXMLMNUQSC-QGZVFWFLSA-N 453.029 3.790 0 40 JHAB CC(C)(C)c1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225516153 AACVCRPUPZDFDM-LJQANCHMSA-N 482.606 3.751 0 40 JHAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 226009430 SDUFLROJECRXJM-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(OC)cc2)Cc2ccccc2)cc1 226064840 STMHZVDPVYAYQW-UHFFFAOYSA-N 468.575 3.948 0 40 JHAB Cc1cc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4ccc5nccn5c4)C3)c2)nc(C)n1 257259288 KXQXZKRGWYSXHM-OAQYLSRUSA-N 456.550 3.816 0 40 JHAB CC(C)Oc1ccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CCN2C)cc1 257292161 QKGLYVFESFVBAB-XMMPIXPASA-N 465.594 3.604 0 40 JHAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)c1 408594465 SHAGJKOHVXUBPR-INIZCTEOSA-N 459.568 3.662 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1 408595086 TUYQCDASGLWYAX-UHFFFAOYSA-N 468.550 3.923 0 40 JHAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O 408644999 JLFOAFFMIOOFLL-GFCCVEGCSA-N 481.730 3.646 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408672604 VOPAIMQSSWHEPO-DXKHKXSTSA-N 472.541 3.964 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)cc(Br)c3O)C2=O)cc1 409021636 RENPEEJNASBBBU-VIZOYTHASA-N 464.703 3.648 0 40 JHAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409058089 SIGNIVLEKVLOMU-MHJDAMONSA-O 460.529 3.974 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C1=O 409375124 FXXYZEGSWCWUJM-DDLUMYACSA-N 468.531 3.919 0 40 JHAB COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 409376419 AQQGDSARLAPHIN-SXGWCWSVSA-N 469.357 3.515 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 409393129 VNLSRVMGZPXDEL-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 524735209 GLDFYMZPKPJXFZ-UXHICEINSA-N 450.926 3.846 0 40 JHAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(C3CC3)nc2C)Cc2ccc(F)cc21 643557156 SQJYFTVGTNTPPT-UHFFFAOYSA-N 467.589 3.911 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)NCc4cccc(OC)c4)c3)CC2=O)cc1 1889149103 GSYXHSBGAKTITB-HXUWFJFHSA-N 473.529 3.625 0 40 JHAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCCn4nc(C)cc4C)c3)CC[C@@H]2O)c1 2037946870 KVMNFEGHASOBFQ-NSOVKSMOSA-N 479.621 3.654 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)ccc1OC 959033 INQJABNRQNPCCC-IBGZPJMESA-N 470.327 3.985 0 40 JHAB COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C)c(C)c2)cc1 1320885 SHLPXYCXGMETRS-UHFFFAOYSA-N 490.541 3.972 0 40 JHAB COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccccc5OC)CC4)ncnc23)cc1 1370786 NUKKEGHUZANQAJ-UHFFFAOYSA-N 461.547 3.733 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1C1CCCC1)OCO3 1375745 SGCFGOQCHSQPSI-UHFFFAOYSA-N 464.551 3.622 0 40 JHAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 2623384 DPQMRKFUGGHBFH-UHFFFAOYSA-N 460.844 3.520 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)c1ccc(Br)cc1 2937327 ADECZQJFWJEXPD-SFHVURJKSA-N 456.292 3.809 0 40 JHAB CC(=O)N1CCN(Cn2c(=S)oc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc32)CC1 3230859 UPZQVSLASFGXFO-UHFFFAOYSA-N 480.999 3.540 0 40 JHAB O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 3273727 FPALGGLOPKQMJP-UHFFFAOYSA-N 453.720 3.794 0 40 JHAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 3274646 KJMPKXORBNEDIY-CQSZACIVSA-N 453.564 3.929 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCC(C(=O)OCC)CC2)sc2c1CC[C@H](C)C2 3351668 FCMPOSHORFYSAH-LSDHHAIUSA-N 450.601 3.652 0 40 JHAB COc1cc(SC)ccc1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 3420845 MJYRLHDQUSEUHH-UHFFFAOYSA-N 475.419 3.871 0 40 JHAB CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccc(Br)cc1F 3429012 BCPQTBIKHRGDRR-UHFFFAOYSA-N 456.743 3.818 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 5706811 XPJAHPOAFDDPPF-LOSJGSFVSA-N 485.540 3.818 0 40 JHAB Cc1ccc(Cn2c(=O)n(CCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1 8593420 AICVRJBCWNZORD-UHFFFAOYSA-N 499.567 3.735 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 8669740 WRZYDDDQJYPSQQ-MRXNPFEDSA-N 487.512 3.745 0 40 JHAB O=C(c1ccccc1F)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2n2nnnc12)OCO3 8672594 QLLWBYSDVQVWJH-UHFFFAOYSA-N 499.458 3.717 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1 8745961 FASNTHUMBWTHSO-DVECYGJZSA-N 491.588 3.680 0 40 JHAB COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)c(OC)c1 8766817 FBHUBOPPGIUTKK-SFHVURJKSA-N 462.369 3.898 0 40 JHAB CCSc1nnc(C)n1NC(=S)NC(=O)c1cc2ccccc2c(Br)c1OC 8833239 ADKYIKQIQNTBMA-UHFFFAOYSA-N 480.413 3.881 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1C 8849300 DUFGRKSDXKRVDB-UHFFFAOYSA-N 493.614 3.517 0 40 JHAB CCOc1cc([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)ccc1O 9169110 QUIVIEMPYZHWBY-GFTAFNIFSA-N 464.555 3.514 0 40 JHAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3cc(C)ccc3C)C[C@H]21 9320530 ODRCSXKOOVOTBW-OAQYLSRUSA-N 455.580 3.607 0 40 JHAB COc1cc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(OC)cc1Cl 9440052 CDEXRQXNIFOATA-UHFFFAOYSA-N 450.900 3.681 0 40 JHAB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)ccc1O 9443753 POECHMWMYAGBAS-SFHVURJKSA-N 462.369 3.985 0 40 JHAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCCN(C(C)=O)CC1 9592851 FDEITEJKXLKMPB-UHFFFAOYSA-N 463.987 3.738 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N 9645287 AGMXLTGNAQEZAK-OAHLLOKOSA-N 475.578 3.509 0 40 JHAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9670686 IAZLIJVJKDORKM-LBPRGKRZSA-N 471.863 3.663 0 40 JHAB Cc1ccc(NC(=O)Nc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)s2)cc1 9708759 KEYITWMSQXWHTC-UHFFFAOYSA-N 468.608 3.931 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2OCC)C1 9712074 GSKGSMDPLVDEBP-IBGZPJMESA-N 497.592 3.711 0 40 JHAB COc1ccc(S(=O)(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)cc1OC 9715057 VFJRTJIHDQCRMW-UHFFFAOYSA-N 451.504 3.512 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cncn1-c1ccccc1 9715152 CMTJOMPSEASBJI-UHFFFAOYSA-N 476.514 3.697 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2c(c1)OCCO2 9728117 WVAKIRWUCXXVKH-HSZRJFAPSA-N 470.547 3.656 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9761786 MPHIIYGQKCKYRD-UHFFFAOYSA-N 475.423 3.754 0 40 JHAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)NC[C@@H]4COc5ccccc5O4)o3)cc2C1 9882953 MFWNLNKTMMNKKV-UKRRQHHQSA-N 457.577 3.971 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@@H]1c1ccccc1Cl 10166124 UQWBWYJMKONJJR-FQEVSTJZSA-N 450.922 3.920 0 40 JHAB COC(=O)c1sc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 10186825 RJCCMNUYKOZRAL-UHFFFAOYSA-N 464.590 3.789 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 10277345 HLSBTBBDAGNRHM-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB CC(=O)N1CCN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2C(C)C)CC1 11135021 VCCVZYZCZMKHFF-UHFFFAOYSA-N 499.036 3.945 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)c3c[nH]c4ccccc34)n2c1 11181512 BODUJRDBTVPOTI-AWEZNQCLSA-N 457.581 3.605 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 12467283 VMJBNJNVAXEBQR-HHHXNRCGSA-N 491.599 3.783 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12482610 VQIQKXCVBSGWQI-UHFFFAOYSA-N 484.405 3.879 0 40 JHAB O=S(=O)(Nc1ccccc1SCC(F)(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1 12541652 ITIFNDBDGBTRME-UHFFFAOYSA-N 480.555 3.926 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3cc(F)ccc3c2=O)cc1 12569576 BEXIQSNIDOLEJK-XMMPIXPASA-N 456.477 3.922 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N(C)C)cc1 12761081 IIEYDYFSKQRVML-VGSWGCGISA-N 494.057 3.802 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC[C@@H](c1ccccc1Cl)N(C)C 12781277 IQJSUYDGODWFGG-QFIPXVFZSA-N 494.057 3.946 0 40 JHAB Cc1nc(N2CCN(Cc3nc(=O)c4c(C)c(C)sc4[nH]3)CC2)c2c(C)c(C)sc2n1 12813755 MXGKVDJQRKPHSN-UHFFFAOYSA-N 454.625 3.854 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N1CCN(c2ccccn2)CC1 13127950 HNBJPBGRCBZFFR-FQEVSTJZSA-N 499.040 3.613 0 40 JHAB COc1ccc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)cc1 13135391 YEHJFNHEGZHVCR-QGZVFWFLSA-N 485.631 3.543 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)CSc2ccccc21 13163593 GPGASADUQJKKAW-UHFFFAOYSA-N 473.620 3.637 0 40 JHAB CC[C@H](c1nnnn1C(C)(C)C)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494614 VPVSRLHOUOCOMF-HSZRJFAPSA-N 495.672 3.562 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 13585187 AKJOOYVFSPMQFJ-UHFFFAOYSA-N 497.592 3.687 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Cl)cc3Cl)CC2)cc1 13623783 DNRGVVRDUZQNLZ-UHFFFAOYSA-N 471.406 3.762 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1 14247188 NHXDGMGHNHMAPD-HXUWFJFHSA-N 497.640 3.646 0 40 JHAB Cc1cc2nc(COC(=O)c3ccccc3NC(=O)c3cccc(Br)c3)cc(=O)n2o1 15772302 LTXWHXHKXPOWES-UHFFFAOYSA-N 482.290 3.968 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccco4)[C@@H]3C2=O)cc1 15989229 DAVKXVWCXBVWRH-KEZOAJOQSA-N 468.465 3.603 0 40 JHAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16693186 JUIOCYQYZBIWGI-UHFFFAOYSA-N 470.288 3.515 0 40 JHAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2O)cc1 16954604 VNNIGANRBNJOGC-UHFFFAOYSA-N 499.492 3.773 0 40 JHAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3cccc(C)c3C)c2n1 17135712 RVZXVIRWORZPPF-UHFFFAOYSA-N 499.531 3.658 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S[C@H](C(=O)NC3CC3)c3ccccc3)nc2c1 17742022 RNWCMIHEDCZZNX-QFIPXVFZSA-N 489.553 3.936 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)nn1-c1ccc(Cl)cc1 17823915 YBGXJMDEXBLGJG-KRWDZBQOSA-N 450.926 3.685 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19220783 ALXPTGPECPQQFR-AREMUKBSSA-N 483.620 3.845 0 40 JHAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308576 QHOLZPBLBKVZNZ-XMMPIXPASA-N 462.546 3.768 0 40 JHAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)ccc1Cl 20451669 OSMQXAKKGBRBCM-GOSISDBHSA-N 478.998 3.740 0 40 JHAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)cc1 20461115 PVCBTEDMABMDTP-RDTXWAMCSA-N 454.976 3.779 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466881 VHJLFWYIRCPHLC-GVGXLFMHSA-N 458.643 3.924 0 40 JHAB biogenic,in-vitro CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 20560228 DENMMEYMDDFTSO-HSZRJFAPSA-N 468.985 3.642 0 40 JHAB C[C@H](Nc1ccc(I)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 23865332 AUBBDDPVYLANPI-AWEZNQCLSA-N 451.308 3.567 0 40 JHAB COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C 24193056 RVMNGTUGXVSKEA-QGZVFWFLSA-N 484.555 3.878 0 40 JHAB CN(C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1)[C@@H]1CCCc2ccccc21 26226621 MTFBNAOXZGKMHN-JOCHJYFZSA-N 463.607 3.732 0 40 JHAB COc1ccc2nc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)ccc2c1 30965113 QKNFXVBCRWORRU-UHFFFAOYSA-N 467.591 3.624 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OC(C)(C)C)c([N+](=O)[O-])c3)C2=O)o1 35128388 PBVAZPRMJHOYMX-ZSOIEALJSA-N 477.857 3.898 0 40 JHAB COc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)c1 35982597 BIUZXRRWYROHHD-CLJLJLNGSA-N 468.557 3.557 0 40 JHAB biogenic COC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)c1 38487424 OISAUAGLPXFZBV-UHFFFAOYSA-N 499.614 3.606 0 40 JHAB CCN(CC)CCn1cc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)cn1 40151721 NXSUKTFJQFKCAF-UHFFFAOYSA-N 469.611 3.895 0 40 JHAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c1 40162209 PDLUCAIHMSWXRU-UHFFFAOYSA-N 493.589 3.860 0 40 JHAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1OC 40266200 QIIGATHRCSJFLI-UIOOFZCWSA-N 497.555 3.893 0 40 JHAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)N1CCC[C@@H](C(=O)Nc2ccc(O)cc2)C1 43732644 NXGHNORXXJDPHJ-ZNSVGSLASA-N 465.575 3.618 0 40 JHAB O=C(Nc1ccc(F)cc1)N1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 43962383 WXRQBIIODRBBEH-UHFFFAOYSA-N 475.464 3.947 0 40 JHAB CC(C)c1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1 57504065 HFNRTNWGDZBMOE-UHFFFAOYSA-N 454.490 3.975 0 40 JHAB O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 58085844 QQYNBGDRAKCUCB-VXKWHMMOSA-N 451.995 3.891 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1ccc(Br)cc1 67219160 XNSAGVVFZIUSKR-UHFFFAOYSA-N 491.305 3.614 0 40 JHAB CC(=O)Nc1ccc(OC[C@H](O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 95117107 KNPPRZUEZRSNHF-JOCHJYFZSA-N 472.538 3.728 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](CCSC)C(=O)Nc1ccc(F)c(F)c1)CC2 95471235 GNEAQUGTJZEYGA-LJQANCHMSA-N 479.549 3.810 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 96129597 BAEHVPUBEMATDF-XMMPIXPASA-N 476.581 3.569 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 101467367 OSDOHGCCAJCEIL-RZRCNZQPSA-N 476.529 3.579 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102765062 NSOLINBOXUOZHN-PQNGQFLHSA-N 478.476 3.903 0 40 JHAB C[C@H](NC(=O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)C1CC1 109026233 KOKBYLAQRBEORF-RXFWQSSRSA-N 456.030 3.978 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 197788798 ZFGZCYUVKGGOLV-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCc2ccccc2)cc1OC 217473163 PTTLQGJXMKFHNM-UHFFFAOYSA-N 470.547 3.535 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1NC(C)=O 222693334 IEZNJMCFMCMIES-UHFFFAOYSA-N 459.549 3.691 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc(F)cc2)s1)c1ccc(Cl)cc1Cl 222740951 REPKDKBWPAFVKZ-UHFFFAOYSA-N 461.327 3.715 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223083704 BEBKDGPSXNTNHD-UHFFFAOYSA-N 467.538 3.536 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223274572 CRWZOFDCRWWYMD-HXUWFJFHSA-N 491.629 3.706 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223720235 WUEMTEKABWGJEX-FQEVSTJZSA-N 465.015 3.986 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224084135 MRXRZNIWDWAIBW-VWLOTQADSA-N 480.586 3.596 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 224122190 FBLBONPPGYMURM-QHCPKHFHSA-N 487.666 3.793 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1OC 224732224 MIRGVDDVEMCATB-UHFFFAOYSA-N 492.638 3.743 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccccc3C)s2)cc1 224864508 BIODJORQFZHATP-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 225398859 KMXBMGHJHLHNON-QGZVFWFLSA-N 494.057 3.567 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCc1ccc(C)cc1 225864131 VWQVWDSNFIIGCM-UHFFFAOYSA-N 458.624 3.860 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260860636 OSLUFXSRXQFPQI-XMMPIXPASA-N 487.666 3.657 0 40 JHAB CC(C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408601551 BKQJUNZLBIHGGN-UHFFFAOYSA-N 477.746 3.904 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 408626852 XVOYIUFSCOTBIP-UHFFFAOYSA-N 495.601 3.839 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408670306 ZGYNXUZTRPHAPF-UHFFFAOYSA-N 482.533 3.993 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408671237 TXCICXGAGFTGTO-IWMITWMQSA-N 464.905 3.754 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1 409026422 OLSXAKRRXGYSBO-GOSISDBHSA-N 450.626 3.598 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 409069623 WLBOVFDJTYWRML-RVZJCZPVSA-N 463.515 3.878 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 409106663 SBXHZNBPTLFHPB-NYYWCZLTSA-N 481.695 3.638 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O 409112630 FRWVBASBDYAFKM-HOITVRGQSA-N 495.145 3.524 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCO[C@@H](c4cccc(OC(F)(F)F)c4)C3)ccc2N1S(C)(=O)=O 622602737 FSLGLSJEWWQNKB-JLTOFOAXSA-N 484.496 3.510 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCO[C@H](c2cccc(Nc3ncc(C)s3)n2)C1 643550689 MTEZJTVMFFCDFX-KRWDZBQOSA-N 464.544 3.500 0 40 JHAB COc1ccccc1OCC(=O)N1CCC2(CCCCc3ccccc3OCC(=O)N(C)C2)CC1 2037949656 LQXUEGOUCCVJSK-UHFFFAOYSA-N 480.605 3.947 0 40 JHAB O=C(NC1CCCC1)c1ccc2c(c1)[C@H](C1CCN(C(=O)c3cnn4ccccc34)CC1)C(=O)N2 2055759292 ITVWLUYARRHGSZ-DEOSSOPVSA-N 471.561 3.595 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1ccc(Br)cc1 827225 FTFVDWIYNBVJSG-ZDUSSCGKSA-N 481.140 3.991 0 40 JHAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 881674 DJSVSXCGHCASNS-UHFFFAOYSA-N 493.545 3.582 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1)c1cncc(Br)c1 977560 RHIPVYHTNACYOA-UHFFFAOYSA-N 462.110 3.576 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(OC)cc5)nsc34)CC2)cc1 1370770 YCNVSUPYQBUYBG-UHFFFAOYSA-N 461.547 3.733 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 1374225 LNYPGLVTJGAZPN-HSZRJFAPSA-N 492.555 3.679 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1376184 DQDPKJWHQATXJJ-AREMUKBSSA-N 498.518 3.645 0 40 JHAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c1 2691450 OUHSTKSZXREDGH-UHFFFAOYSA-N 466.490 3.621 0 40 JHAB CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3245444 ORWAYBIEJMDCKT-UHFFFAOYSA-N 478.998 3.720 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCCC2 3271233 QCWALYTVNOWRID-UHFFFAOYSA-N 455.488 3.706 0 40 JHAB Cn1nnnc1SCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 3314735 MTZBPKKKDVSHEL-UHFFFAOYSA-N 462.988 3.787 0 40 JHAB O=C(O)[C@H]1Sc2c(sc(=O)n2Cc2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@@H]12 4199600 YFCDOHBPQXKUCG-INMHGKMJSA-N 459.932 3.838 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 4356184 BSUJTCRUKJEMHV-QHCPKHFHSA-N 492.511 3.807 0 40 JHAB Cc1ccccc1OCC(=O)Nc1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1 8606960 SJJWVBQGXSIEJI-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB Cc1cc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n(-c2ccccc2)n1 8767988 WXZJUSZICXHPGN-UHFFFAOYSA-N 458.488 3.745 0 40 JHAB Cc1cccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Br)c1 8916548 CTPFXSKICFNWCY-UHFFFAOYSA-N 464.316 3.913 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCCn1ccnc1 8964675 DMUZCDMMPKCMTN-DQEYMECFSA-N 467.573 3.724 0 40 JHAB biogenic O=C(CSc1nnc(Nc2ccccc2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9111827 ZRJLZNWJXCABCT-KRWDZBQOSA-N 460.606 3.594 0 40 JHAB COc1ccc(CCNC(=O)C[C@@H](C(=O)Nc2ccccc2)C(=O)c2ccccc2)cc1OC 9165555 PPUBLFLNJIOHPV-JOCHJYFZSA-N 460.530 3.890 0 40 JHAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 9289090 DMYFJVUTTPPPIL-UHFFFAOYSA-N 459.955 3.934 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303430 GCOIJNDSWHQCKE-OAHLLOKOSA-N 467.551 3.636 0 40 JHAB CCN(C(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 9336911 RPLWMLZRCKTYNM-IEBWSBKVSA-N 469.559 3.571 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)c1 9412658 IBXIFAREFXOACJ-HZPDHXFCSA-N 470.551 3.664 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cc(Br)cc(Br)c1O 9465289 KMISTLWJSNSORW-UHFFFAOYSA-N 456.134 3.903 0 40 JHAB CCn1nnc2cc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)ccc21 9467438 XDFIZWVACWRVFG-UHFFFAOYSA-N 493.545 3.666 0 40 JHAB O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9494463 DLYWBGCQOCOLQZ-WXTAPIANSA-N 494.569 3.684 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC(F)F)c(OC)c3)CC2)cc1 9509594 CTRRHBGWXRSVLY-INIZCTEOSA-N 482.549 3.957 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)C2=O)c1 9576367 PJGPAPVHKCFOQF-HHHXNRCGSA-N 481.512 3.660 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4cccs4)cs3)c2)C[C@@H](C)O1 9585229 VTPQZCSHQRPNFK-ZIAGYGMSSA-N 463.606 3.922 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccccc2)c(C)c1 9669000 DLCKKPIMSOXLBK-UHFFFAOYSA-N 493.618 3.956 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1 9715194 DYMHQVWGZOJOIQ-LJQANCHMSA-N 476.562 3.628 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2-n2cccc2)cc1 9738077 WXMIXXDQILMLGF-UHFFFAOYSA-N 491.573 3.898 0 40 JHAB O=C(NCCCc1ccccc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739519 NGZAAQXAHCVFLZ-UHFFFAOYSA-N 483.615 3.577 0 40 JHAB CCOc1cc2c(cc1/C=C/C(=O)OCC(=O)N1CCC(C(=O)Nc3ccccc3)CC1)O[C@H](C)C2 10608308 DQAPNRXDJCIWGS-JBVUFVISSA-N 492.572 3.842 0 40 JHAB O=S(=O)(NC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)c1cccs1 10680124 QWPJQTUKDQCMSQ-UHFFFAOYSA-N 488.962 3.552 0 40 JHAB CCn1c(COC(=O)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 10732851 WNZBAKQUCJJPLW-UHFFFAOYSA-N 479.558 3.587 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccc(S(=O)(=O)N2CCCC2)cc1 12563713 YPJNJMGTUOUVNU-MRXNPFEDSA-N 458.609 3.712 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 12614143 CANURHULCLMOEY-UHFFFAOYSA-N 460.556 3.811 0 40 JHAB Cc1c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c(=O)n(-c2ccccc2)n1C 12676415 HOECAXCMDPPZSS-UHFFFAOYSA-N 461.591 3.912 0 40 JHAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 12711001 JANJUMPZZDQPCN-FQEVSTJZSA-N 497.646 3.895 0 40 JHAB CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 12745384 RPQJSURMMRQEER-UHFFFAOYSA-N 483.827 3.862 0 40 JHAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12771179 NSSGUUVREJSWSI-UHFFFAOYSA-N 489.388 3.633 0 40 JHAB CCCCN(Cn1nc(-c2ccc(Br)cc2)[nH]c1=S)[C@@H]1CCS(=O)(=O)C1 12787550 KWUOCIAVLBRVQQ-OAHLLOKOSA-N 459.435 3.617 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1OCC 12870539 GXYZVZIZSOHCHI-UHFFFAOYSA-N 475.973 3.745 0 40 JHAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC[C@@H](c1ccccc1OC)N1CCCC1 12975153 SHQSPODCOAIIQV-YADHBBJMSA-N 485.650 3.509 0 40 JHAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)NC2CC2)cc1 13086447 VGEXYYUZKHIBEY-UHFFFAOYSA-N 479.587 3.796 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1Cc1ccc(F)cc1 13117088 UKVWLAOLCBPDAM-SANMLTNESA-N 461.493 3.705 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCC3)ccc2Cl)c1C 13673062 RVXUBFPMDXIFSX-UHFFFAOYSA-N 450.004 3.973 0 40 JHAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3nnc(CSc4ccccc4)s3)CC2=O)c1 13941725 DDEKKUMBOQZLQY-CQSZACIVSA-N 470.576 3.839 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 14095409 BZPUXXZNCLOKMB-VWLOTQADSA-N 496.585 3.865 0 40 JHAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14161586 FQPFUCGZMIZFFP-UHFFFAOYSA-N 454.523 3.721 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3Cc3cccs3)cc2)cc1 14171113 YOUWKOJJILNNQM-UHFFFAOYSA-N 480.575 3.775 0 40 JHAB CCCCc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 15226451 YAWQEUBKOIZJCL-SFHVURJKSA-N 491.621 3.922 0 40 JHAB Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)N3)cc1 15304815 QFUZYPUAJUUNTA-UHFFFAOYSA-N 458.318 3.619 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15999012 GDLCVZWRNVREOI-LIONHTAISA-N 479.492 3.569 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCCCC1 16154212 YCUVPEGFVPAOSV-UHFFFAOYSA-N 464.609 3.549 0 40 JHAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)Nc1ccc2c(c1)OCO2 16841294 BWZAEQARFFLMSB-UHFFFAOYSA-N 470.460 3.906 0 40 JHAB COc1ccc(-c2noc(Cn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)n2)c(OC)c1 16842773 KLOSSLUBAOFMBD-UHFFFAOYSA-N 457.490 3.895 0 40 JHAB COc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)c(OC)c1 16944825 UEQZJGFNGOFWAS-UHFFFAOYSA-N 452.941 3.893 0 40 JHAB Cc1cc(O)c([C@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 16993758 LYVKPHJVJMIMER-MHZLTWQESA-N 467.573 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)cc1OC 20005351 QWEONEPFYYKEPR-FQEVSTJZSA-N 474.966 3.886 0 40 JHAB Cc1ccc(F)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20016483 IZSJYDYMNKQTQH-UHFFFAOYSA-N 455.349 3.936 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 21733395 PCEJUUROTXZHKK-WMZOPIPTSA-N 478.534 3.661 0 40 JHAB CCCn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(OC)c(OC)c3)cc(=O)n21 21797415 ODGHKZMNMPYWIN-UHFFFAOYSA-N 479.562 3.863 0 40 JHAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc(=O)oc2c1C 21848910 VPLDHTUGFWGJRW-UHFFFAOYSA-N 491.407 3.679 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)Nc4nc5ccccc5s4)CC3)n2)cc1 22424763 KXHYNTOZKMZPOY-UHFFFAOYSA-N 450.524 3.705 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)c3cnn(-c4ccccc4)n3)c2)c(=O)n(-c2ccccc2)n1C 23224440 XVCUIGBZKXKQJS-UHFFFAOYSA-N 493.527 3.570 0 40 JHAB CCn1nnc2cc(C(=O)Nc3ccc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc21 23690571 VXZJWZBXRAXKAZ-UHFFFAOYSA-N 469.498 3.652 0 40 JHAB O=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)NCc1ccccc1 24991160 VBNDTLXOUXIBIB-UHFFFAOYSA-N 473.417 3.798 0 40 JHAB Cc1c(C(=O)NCC2(N3CCOCC3)CCCCC2)cnn1-c1ccc(Br)cc1 25264550 LSYLHJZYAKFPPO-UHFFFAOYSA-N 461.404 3.708 0 40 JHAB C[C@@H](NC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2)no1)c1ccc(Cl)cc1Cl 32796946 WEYAXBYQEVFIAP-GFCCVEGCSA-N 454.335 3.836 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4cc(C(=O)O)ccc4C)c3C)C2=O)o1 33827197 HDUGVMOPUPLVEN-GRSHGNNSSA-N 477.473 3.573 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)ccc2Cl)C1 35287172 SHOJSNDLNXSAJK-KKSFZXQISA-N 482.021 3.932 0 40 JHAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ccc(C)cc3C)CC1)cn2CCC(=O)O 36354796 GPECVVGSBGAIGY-RUZDIDTESA-N 465.550 3.689 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)CC(=O)Nc3cc(C)on3)[C@@H]2c2cccs2)cc1 40013138 MQPPNMZUSNODAL-HTAPYJJXSA-N 452.536 3.544 0 40 JHAB O=C(C1CC1)N1CCN(c2oc(-c3cccc(Cl)c3)nc2S(=O)(=O)c2ccccc2)CC1 40488407 ITTTZLIUAGGZSB-UHFFFAOYSA-N 471.966 3.886 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 41024860 ZLEHVMJJLWACER-QGZVFWFLSA-N 475.954 3.589 0 40 JHAB Cn1ncc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(Cc3ccccc3)c(=O)c21 64817035 YVPJXKUDMJBQFE-UHFFFAOYSA-N 473.480 3.928 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)cc1 67322731 GPABWWSMXTVGOB-UHFFFAOYSA-N 462.293 3.571 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1OCC 89272149 NKQQOJKFIMFJSU-UHFFFAOYSA-N 462.568 3.676 0 40 JHAB COc1ccc(OC)c(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1 100625603 GKFLKWJPGQSOPT-RKOMNEFPSA-N 461.360 3.992 0 40 JHAB O=C1CCC(=O)N1c1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccc(Br)cc1)N2 100908106 FOFVSZNIESXNIR-QGZVFWFLSA-N 450.296 3.750 0 40 JHAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 101344822 WTKCPNVPSAMAJS-CROMWVBPSA-N 456.329 3.733 0 40 JHAB O=C(COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 108858504 YMNROANXGIHCTN-YESZJQIVSA-N 469.003 3.823 0 40 JHAB Cc1cc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)ccc1Br 216411587 NOAZPLCOMNEZCA-UHFFFAOYSA-N 476.190 3.925 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 218671997 CCVGTPKYBPVLDW-WFXMLNOXSA-N 454.951 3.641 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 223446819 BGJCSIPBXTWIMJ-FQEVSTJZSA-N 463.372 3.698 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 223591750 LMNPTRGYMSOZHP-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223731066 QGXBHXLMCFBZQV-SFHVURJKSA-N 492.041 3.582 0 40 JHAB CCOc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OCC 223823576 RYYHXRUUTYGKES-AWEZNQCLSA-N 476.580 3.627 0 40 JHAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224626903 AUFIGIODXCIUEL-QHCPKHFHSA-N 487.666 3.527 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2cccc3ccccc23)S(C)(=O)=O)cc1 224683301 OPPAGBNYLJAHJM-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)ccc21 225120450 KRVMKGQMISZERH-INIZCTEOSA-N 494.038 3.917 0 40 JHAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCCC[C@@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 257251519 JRBWXYQZVLWHMU-HXUWFJFHSA-N 467.957 3.699 0 40 JHAB O=C(C[C@H]1CN(C(=O)COc2ccccc2F)CC[C@@H]1Oc1ccccc1)N1CCCCC1 257268804 MNGQVOVISLJRQE-REWPJTCUSA-N 454.542 3.903 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)cc1NCc1ccncc1 257315754 VCQTWAYDHFABET-NRFANRHFSA-N 471.561 3.681 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1Cl 260897470 MGFIALYKGURFHE-GOSISDBHSA-N 494.057 3.805 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)o2)cc1 408638310 RDEPUJDKHPGBSQ-UHFFFAOYSA-N 457.508 3.585 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c(C)c2)CC1=O 408654569 GBHHIESITZAGLH-XYMVCZMASA-N 488.540 3.664 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)c1C 408666405 PMFFSDLNKFKEJH-YMWNQBDRSA-N 470.525 3.573 0 40 JHAB CCOc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 408731584 NTQJMCFTMGXHSB-UHFFFAOYSA-N 496.585 3.729 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 409069631 WMELCCGFYGBMIG-PKTIUJEHSA-N 479.146 3.818 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC[C@H](NC(=O)Nc4ccc(F)cc4)C3)cc2)cc1 523205106 MBLAHHUZHWTYHG-QFIPXVFZSA-N 496.564 3.971 0 40 JHAB COc1cc([C@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O 524731762 JVTAHIRPJFJPRN-HOCLYGCPSA-N 463.490 3.644 0 40 JHAB biogenic CC(C)c1noc(CCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)n1 643573994 VYDJRGQAGLQDQB-UHFFFAOYSA-N 452.511 3.751 0 40 JHAB CC(C)OC[C@@H](O)CNC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643576661 AQGSKPNFRHVDGN-QFIPXVFZSA-N 471.598 3.531 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)sc2c1 2037873621 CZKCXNFTBUOAIQ-IGKIAQTJSA-N 494.661 3.777 0 40 JHAB COc1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1OC(C)=O 829627 OBEBVNZKCXSTGT-NVNXTCNLSA-N 463.227 3.570 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c(=O)oc12 902003 UVNGBWDBWQAGSJ-OAHLLOKOSA-N 456.520 3.617 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2C)cc1 2617979 DWICAEKWPOLBHD-INIZCTEOSA-N 465.531 3.890 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1nnc(-c2ccccc2)o1 2618470 YQHUUBGDQBZOFP-UHFFFAOYSA-N 491.525 3.854 0 40 JHAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2cn(CC)nc2c1=O 2733809 UAAYKOYQWFXMNT-UHFFFAOYSA-N 468.352 3.655 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(C(F)(F)F)c1 3319655 OIHXHZSNDVDNIT-UHFFFAOYSA-N 470.469 3.676 0 40 JHAB COc1ccccc1NC(=O)[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12 8660794 XEDIDQHALWXMSD-XANJAXJYSA-N 459.539 3.879 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCCn3ccnc3)c(=O)cc1[C@H](NC(C)=O)CC2 8740291 DVBUMXMQLULEMR-OAQYLSRUSA-N 492.576 3.562 0 40 JHAB biogenic O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3ccc4c(c3)OCO4)[C@H]2C1 9410443 OWMFFNSRAJIZRW-HOTGVXAUSA-N 471.387 3.997 0 40 JHAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 9453492 QXVMXUKRVOHLCD-DEOSSOPVSA-N 479.621 3.986 0 40 JHAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccc(C)cc1 9462113 XVZYSKIMVMZVEH-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB CCCCn1c(CCC(=O)Nc2ccccc2C(C)(C)C)nc2c1c(=O)[nH]c(=O)n2CCC 9493842 WOCPBTIAMFYOCI-UHFFFAOYSA-N 453.587 3.965 0 40 JHAB COc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9509788 FUZKDNFOCFSSOH-HNNXBMFYSA-N 452.960 3.929 0 40 JHAB CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12 9519873 BVVLXUVPXIXPKK-UHFFFAOYSA-N 497.617 3.711 0 40 JHAB Cc1nc(SCc2ccc(CSc3nc(C)c(CC(N)=O)s3)cc2)sc1CC(N)=O 9579163 BYYIQDPVAUESSG-UHFFFAOYSA-N 478.690 3.857 0 40 JHAB Cc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N1CCCCCC1 9580735 QHXRXYCPRFZHQC-UHFFFAOYSA-N 454.552 3.520 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 9637927 UDKFIIKUNKYLQQ-XMMPIXPASA-N 472.570 3.691 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3cc(OCC)c(OCC)c(OCC)c3)nc2s1 9686018 ZPPYYSLBUKRIQL-UHFFFAOYSA-N 461.540 3.657 0 40 JHAB CN(C)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 9689816 ACBACRMWLKSQKF-HSZRJFAPSA-N 495.601 3.681 0 40 JHAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9871514 ACLYILHQNWPAQR-GOSISDBHSA-N 468.604 3.644 0 40 JHAB COc1ccc(C(=O)Oc2cc(/C=c3\sc4nc5ccccc5n4c3=O)ccc2OC)cc1 9886100 OYZFPEHGKJVDBH-HMAPJEAMSA-N 458.495 3.693 0 40 JHAB COc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc5c(c4)OCO5)c(OC)c3)C(=O)O2)c1 10041553 SSEFDPLZYHQYGN-GRSHGNNSSA-N 473.437 3.996 0 40 JHAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 11380372 XVRROUYGETUYIQ-UHFFFAOYSA-N 495.576 3.922 0 40 JHAB O=C(Cc1cccc2ccccc12)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 11914250 IHHULTKVLURWSH-KRWDZBQOSA-N 462.365 3.954 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3nc4c(s3)CCCC4)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996946 FPJSFBBELVLIOY-HNNXBMFYSA-N 472.592 3.506 0 40 JHAB Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=S)n3-c2ccc(C)cc2)cc1 12447627 HYSNCSIDZTXBIP-NRFANRHFSA-N 474.464 3.652 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 12482691 ASPWGPRWDXGPSL-YADARESESA-N 493.564 3.702 0 40 JHAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12499990 ZGYSLCLDBLWONI-UHFFFAOYSA-N 478.570 3.857 0 40 JHAB COc1ccc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 12522924 DYOATBCAVUROHY-UHFFFAOYSA-N 483.512 3.861 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2cccc(OC)c2)c1 12558199 XFXHNIWEPCFBBZ-UHFFFAOYSA-N 459.612 3.897 0 40 JHAB O=C(O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 12629122 OGXHWQINZQYZMI-LZYBPNLTSA-N 492.303 3.847 0 40 JHAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCCO2 12757750 XZGQLFCEHWOKCZ-HSZRJFAPSA-N 476.570 3.511 0 40 JHAB CC(C)CCN(C(=O)c1ccc(F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12766991 BOGTYEBWPBVKTO-UHFFFAOYSA-N 458.921 3.653 0 40 JHAB Cc1ccsc1CN(C)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 13120207 FLXYSCDFLMDGII-SFHVURJKSA-N 470.620 3.751 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CCN(c3ccccc3OC)CC2)cc1 13504944 KHNTYACIIHTSLH-HHHXNRCGSA-N 484.604 3.959 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506795 ILPDVDGJOSSLHS-RUZDIDTESA-N 475.545 3.851 0 40 JHAB CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1 13556185 JITOMAPYXCHKAW-UHFFFAOYSA-N 486.638 3.745 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(N3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1 13646591 XMHGUIVHFPDSRM-UHFFFAOYSA-N 471.623 3.993 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1CCc1ccccc1 13688278 BKKLNKQZHKOGKZ-UHFFFAOYSA-N 450.560 3.745 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 14369760 DFQZFSNUDAFGKZ-UHFFFAOYSA-N 463.559 3.956 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4ccccc4s3)c2)C[C@H](C)O1 15022688 OGIJEGQTJQKYOD-STQMWFEESA-N 465.984 4.000 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@@H]3C)ccc2OC)cc1Br 15946965 USBXUBWJMMNTMF-FZMZJTMJSA-N 469.357 3.862 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 15957496 JYYVTBRVTVMGPU-HNFJUSDZSA-N 471.601 3.989 0 40 JHAB biogenic COc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 16248108 FKUGEEWKHIPIKR-UHFFFAOYSA-N 474.510 3.686 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1Br 16248365 GOXBTABFGRTKBO-UHFFFAOYSA-N 451.264 3.873 0 40 JHAB CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 19370033 ZGWLOBCQHKCSSG-QTPICFERSA-N 450.579 3.767 0 40 JHAB biogenic COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)cs2)cc(OC)c1OC 19796559 YOFJSQSDENJIBA-NSHDSACASA-N 455.492 3.808 0 40 JHAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)c1 20006294 WAOFZQSCFIWAQM-NRFANRHFSA-N 474.966 3.886 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)c1 20455011 SECODGKAAYGJLP-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)cc1 20461116 PVCBTEDMABMDTP-KDOFPFPSSA-N 454.976 3.779 0 40 JHAB Cc1ccc(C(=O)NCC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 21959732 HKKXYRQPVSORAC-UHFFFAOYSA-N 463.528 3.937 0 40 JHAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1 26119442 RQFDEZJVRJQWNN-UHFFFAOYSA-N 462.593 3.868 0 40 JHAB COc1ccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 28909667 KLDLIGJRXZFYIR-GASCZTMLSA-N 488.562 3.545 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)[C@@H]2CCCN(c3cnccn3)C2)CC1 29788265 XDNMHIKQNBGHBP-FYYLOGMGSA-N 468.573 3.808 0 40 JHAB Cc1ccc(C(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)c(C)c1 32615686 NKWHSFXHNBVBAG-UHFFFAOYSA-N 460.559 3.856 0 40 JHAB O=C1C[C@@H](C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)CN1c1ccc2c(c1)OCCO2 32678921 XZZGQXGDALBTBN-GOSISDBHSA-N 464.518 3.511 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)ccc1C 32784235 XTYDDOLAHSYKIR-UHFFFAOYSA-N 465.575 3.547 0 40 JHAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCc2ccccc2C1 32975418 AZZIRHGZQIXAOQ-QHCPKHFHSA-N 450.535 3.526 0 40 JHAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1ccc2c(c1)OCO2 33255030 JTAJHBAFPNQCDI-UHFFFAOYSA-N 499.552 3.746 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 33936976 SLTYHYXAMOVEGT-FYYLOGMGSA-N 450.587 3.898 0 40 JHAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 37471600 CHVKCACURVAQCO-QHCPKHFHSA-N 457.509 3.867 0 40 JHAB Cc1ccc(-n2c(N3CCOCC3)nc3cc(C(=O)NCc4ccccc4)ccc3c2=O)cc1C 38652252 FGVKSYYNIPHHGI-UHFFFAOYSA-N 468.557 3.769 0 40 JHAB Cc1noc(C)c1CSc1ncccc1C(=O)NCCCN1CCN(Cc2ccccc2)CC1 40087046 QWMZWDIVNIOXQH-UHFFFAOYSA-N 479.650 3.916 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C3CC3)[C@@H](C)c3ccccn3)CC2)cc1 40146234 IGZIQFUTPGOKSM-SFHVURJKSA-N 457.596 3.633 0 40 JHAB Cc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5ccccc45)ccc32)c1-c1ccc(F)cc1 40392012 IQMQYBKPMBYPIH-UHFFFAOYSA-N 494.486 3.856 0 40 JHAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccc(Cl)cc1 40397859 MVFGWXKXFTWWSC-UHFFFAOYSA-N 489.919 3.904 0 40 JHAB CC(C)COC(=O)N1CCCN(C(=O)c2ccc(Cl)c(I)c2)CC1 58177824 RRFWRGLLOOTYSS-UHFFFAOYSA-N 464.731 3.885 0 40 JHAB COc1cc(/C=C/C(=O)NCCC(=O)O)cc(Br)c1OCc1ccccc1F 62715626 WOCSYVRLNWYFAH-VOTSOKGWSA-N 452.276 3.780 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3c(C)cccc3Cl)C3=C2C(=O)OC3)cc1 67289008 BUPHFGWWURNUDS-FQEVSTJZSA-N 457.939 3.886 0 40 JHAB CC1(C)[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)C[C@@H]1NS(=O)(=O)c1ccccc1 67890360 CPNQTCIZHSNARI-RLWLMLJZSA-N 494.661 3.933 0 40 JHAB biogenic,in-vitro COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 100323682 ZPBCZWFQBKGIHE-NLJXWPIHSA-N 488.971 3.940 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1C 100664105 USXADNRLFZSHMY-AJKYEQNVSA-N 455.510 3.901 0 40 JHAB O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 101076525 BEIMPRFIOSBXAZ-OFQRWUPVSA-N 473.373 3.995 0 40 JHAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 102392543 ZILXKIAIXPUGKG-GQIGUUNPSA-N 471.019 3.612 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 103281461 PWANLVZGHDGHSB-OKILXGFUSA-N 459.495 3.602 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224157824 IXLYGFIIYRXZKA-NRFANRHFSA-N 487.666 3.513 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1 224169581 MIMRXMDKPFGAHE-QFIPXVFZSA-N 487.666 3.585 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224261612 QCTJNTWKKQBOFV-RUZDIDTESA-N 495.645 3.712 0 40 JHAB O=C(NCCOCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224502231 SSTUFMCLBDSNFN-HSZRJFAPSA-N 486.977 3.629 0 40 JHAB COc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)c(OC)c1 224770535 ZUVZQEQUWVMZPT-UHFFFAOYSA-N 470.547 3.785 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225025332 RDVRNJSSDLNORQ-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H]2COc3ccccc3O2)ccc1C 225250677 FFCXDOWQNLEKMN-LJQANCHMSA-N 452.532 3.674 0 40 JHAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(NC(C)=O)c3)n2)cc1 225293667 GWDCOOIKYOUFPO-UHFFFAOYSA-N 476.580 3.636 0 40 JHAB O=C1CCNC(=O)N1CCC(=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257230813 GEAWBHRTPZYQQG-FQEVSTJZSA-N 474.483 3.687 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)c(Cl)c1 257253769 KAFXZEJFQFDWIA-IBGZPJMESA-N 466.969 3.976 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260723838 HRUGXDJQNQLRFP-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408661985 WPJSVDJEUMFVCI-LBPRGKRZSA-N 498.750 3.630 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3ccccc3C2)C1 408700436 FZMMNNPSHLHNAG-JOCHJYFZSA-N 456.608 3.804 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl 408828670 LTEPHTDPSHKRCY-WLJFKGHSSA-N 482.989 3.769 0 40 JHAB Cc1cccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1C 408921427 HMMGISUVTKSCRS-UHFFFAOYSA-N 455.605 3.802 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O 409224701 IRHPXULNFBLMDX-KGENOOAVSA-N 475.476 3.945 0 40 JHAB Cc1cccc(-c2nnc(-c3ccc(C(=O)NCc4ccc([C@]5(C)NC(=O)NC5=O)cc4)cc3)o2)c1 523552786 XBZNJEDYQVRCKE-MHZLTWQESA-N 481.512 3.697 0 40 JHAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2 585188790 QQNSBOONJJWYRS-CQSZACIVSA-N 462.984 3.761 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCn1cc(C)cn1 585270598 GKEDIMCRWHLIIX-UHFFFAOYSA-N 469.557 3.824 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCN4CCCCCC4=O)c3)C2)cc1 585272778 OQCNOMBJMZSYNA-GDLZYMKVSA-N 496.648 3.809 0 40 JHAB COc1cc(C(=O)Oc2ccc(N(C)C3=NS(=O)(=O)c4ccccc43)cc2)cc(OC)c1OC 707703 APSYHHVKHXBKAA-UHFFFAOYSA-N 482.514 3.517 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc(C(=O)N2CCOCC2)c1C 728460 MFEOEVOLLFPESK-UHFFFAOYSA-N 481.368 3.720 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n2CC)cc1 920654 BMWJOYPMJFFIIC-ROUUACIJSA-N 493.699 3.877 0 40 JHAB COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2nc(CCCO)nn21 1890564 FHNPMNHAPPRPPX-OAQYLSRUSA-N 453.930 3.793 0 40 JHAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc23)cc1 2118794 NEPMUWRCCGIWAW-QHCPKHFHSA-N 473.481 3.660 0 40 JHAB biogenic CCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(F)cc3)N12 2181275 SUTHFLPOOADOJN-HXUWFJFHSA-N 450.470 3.691 0 40 JHAB O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 2601812 TWYIRKAKKIDFNP-KRWDZBQOSA-N 476.551 3.701 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1 2723596 YNPAJRVOBGCEJR-UHFFFAOYSA-N 478.530 3.818 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)[C@H](C)Oc4ccccc4)cc3)nc2s1 8607917 PZPJPMLYSCRNLY-INIZCTEOSA-N 492.557 3.867 0 40 JHAB COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccccc4)ncc3Cl)sc2c1 8613849 FHLWMONSLWJZIF-UHFFFAOYSA-N 474.951 3.975 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc3ccccc23)c1 8687805 HLVIPFHKUKRFRG-UHFFFAOYSA-N 467.591 3.959 0 40 JHAB O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccccc1 8781611 KBBKKIIBXASIFQ-UHFFFAOYSA-N 464.362 3.729 0 40 JHAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccccc2)cn3CC)CC1 9118974 OMDDXLDLEDMDJG-UHFFFAOYSA-N 457.571 3.525 0 40 JHAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 9243162 VVCYEDIVAFKPRF-DEOSSOPVSA-N 451.523 3.753 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3ccc(OC)cc3OC)n(CCc3ccccc3)c(=O)c2n1 9299924 LZEUTYWPJITEFM-UHFFFAOYSA-N 493.589 3.604 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccco3)C2)c1 9381000 CCJFHVVGFVIRBL-HXUWFJFHSA-N 459.549 3.581 0 40 JHAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1 9391066 BKLVBZMQTKVKHX-NTMALXAHSA-N 480.571 3.990 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1F 9569292 DKBNXMORNYAGTP-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)c1 9602790 KYMYQIQCSOVAGH-UHFFFAOYSA-N 481.599 3.635 0 40 JHAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9749523 DSDYKSFIPNAXFS-OAQYLSRUSA-N 471.623 3.608 0 40 JHAB CC(=O)c1sc2nc(CSc3nnc(N4CCOCC4)n3-c3ccccc3C)[nH]c(=O)c2c1C 9779970 GFHRSLOQUIZBFU-UHFFFAOYSA-N 496.618 3.514 0 40 JHAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc(C)c1C 9781661 SIOZBWJLQMCARM-KBPBESRZSA-N 480.608 3.592 0 40 JHAB CCN1C[C@H](CN(C)C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)Oc2ccccc21 9933164 KINMMBAENIRVPH-INIZCTEOSA-N 466.607 3.542 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1 9951377 LEYAQSXJGSCQSE-SFHVURJKSA-N 452.536 3.707 0 40 JHAB CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC 9990679 JSBHFMHEHOJRHO-WEVVVXLNSA-N 451.519 4.000 0 40 JHAB COc1ccc(C)c2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12 10218424 PJZRBYAFBYOHLZ-UHFFFAOYSA-N 473.620 3.516 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c2)c1 11362767 WVLOIDIZCGZRQI-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB CCCn1c(/C(Cl)=C/c2ccc(OCC(=O)O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12581355 RWHPTWLHIXGUMC-PDGQHHTCSA-N 477.970 3.897 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)C1 12607792 ZLPZNBWSPSELAU-SFHVURJKSA-N 453.564 3.625 0 40 JHAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1 12640063 YODOGWZMLRUFEP-OAHLLOKOSA-N 458.515 3.916 0 40 JHAB CCOC(=O)c1c(NC(=O)Cc2ccc(Br)cc2)sc(C(=O)N(C)C)c1C 12773017 RXSAHJSTGNVTHM-UHFFFAOYSA-N 453.358 3.879 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NC[C@H](c1ccccc1Cl)N(C)C 12780222 RNUIUUBQWNJVBB-UQECUQMJSA-N 464.031 3.674 0 40 JHAB COc1cc(-c2nnc(SCC(=O)c3cc4c5c(c3)CC(=O)N5CCC4)o2)cc(OC)c1OC 13016771 PNYMAMPHXAPSEM-UHFFFAOYSA-N 481.530 3.573 0 40 JHAB Cc1ccccc1N1C(=O)C[C@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O 13023987 ZTBMYHRYTRCSDZ-KRWDZBQOSA-N 452.864 3.516 0 40 JHAB O=C(COC(=O)c1cc2c(s1)CCCCC2)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13037850 JXMDZESHCNWDKV-UHFFFAOYSA-N 464.341 3.745 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 13495537 PZIWFWKKHQCSNG-QPPBQGQZSA-N 492.580 3.687 0 40 JHAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc32)cc1 13571222 DWGXEYQUYFUVSG-UHFFFAOYSA-N 470.573 3.781 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1 13838906 RYVZDZLMQXJSJA-AZUAARDMSA-N 461.628 3.760 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 14412623 JMBHYUIEDHEURH-UHFFFAOYSA-N 495.601 3.977 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)S(C)(=O)=O)cc1 15019649 BSPXRVWWJXBPTC-UHFFFAOYSA-N 494.042 3.782 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(=O)Nc3c1ccc(Cl)c3C)N1CCC[C@H]21 16000998 HZWRDYGRQQRKPO-OQVWYGCZSA-N 486.355 3.742 0 40 JHAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cc(C)cc32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 16020424 IJUXZXBGFVOQSS-UAKAABGRSA-N 476.042 3.845 0 40 JHAB COc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Br)cc4)no3)n2)cc1OC 16845653 VYTYXKBVELBNJC-UHFFFAOYSA-N 469.295 3.788 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 18204238 IJHGAASGFRWTMI-HNNXBMFYSA-N 466.987 3.635 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19563368 IEXFPKBCCDIIDS-VWLOTQADSA-N 485.592 3.550 0 40 JHAB O=C(NCCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1 19598945 DFPRNGVUSOXMOG-UHFFFAOYSA-N 460.909 3.674 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 19824893 KNDYWLIHRFCNBK-HXUWFJFHSA-N 494.661 3.697 0 40 JHAB CN1CCN(C(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1 19943968 FKICQARVKABKHW-IBGZPJMESA-N 464.997 3.839 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC 20020312 JFIGOWFGDHHXRX-UHFFFAOYSA-N 484.574 3.817 0 40 JHAB Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)c1 22917367 RSPCYZMMDLOXAP-UHFFFAOYSA-N 461.585 3.840 0 40 JHAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928463 QVBUJUIRAREGMS-VWLOTQADSA-N 493.656 3.614 0 40 JHAB CC(C)(C)OC(=O)N1CCN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1 23458805 ARPLFODFJIFIKJ-UHFFFAOYSA-N 457.531 3.828 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1 32824627 RHJVQNBKRPZVFY-IRXDYDNUSA-N 468.985 3.848 0 40 JHAB Cc1cc(NC(=O)CN2CCN([C@H](C)c3nc(-c4ccccc4)no3)CC2)n(-c2ccccc2)n1 32927329 WNGABBVSCDYNQZ-HXUWFJFHSA-N 471.565 3.548 0 40 JHAB CN1c2ccc(Cl)cc2-c2nc(SCC(=O)NCCCc3ccccc3)ncc2S1(=O)=O 33265368 VFHIGMXNLRYCKF-UHFFFAOYSA-N 489.022 3.777 0 40 JHAB CC1CCN(c2nccnc2Oc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)CC1 33296699 JLTBLXRRUCZCCE-UHFFFAOYSA-N 458.566 3.863 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)COc3ccc(Cl)cc3C)C2=O)cc1 33469775 PTSMJULLNBRAOY-XDHOZWIPSA-N 460.939 3.889 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 33721331 UGISFWRQRSOTAE-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB COC[C@H](C)N1C(=S)N[C@H](c2cccc(Cl)c2Cl)[C@H](C(=O)Nc2cc(C)on2)[C@]1(C)O 37466994 WFKYZANNOSUZRH-WYXAKAOQSA-N 487.409 3.519 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C(=O)CCC(C)C)CC3)cc2)cc1 40157325 VVMCHQJEWSXIHY-UHFFFAOYSA-N 471.623 3.541 0 40 JHAB CN(C(=O)CSCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCCCC1 40160134 QYHWRMWDOPTMRA-UYRXBGFRSA-N 493.626 3.503 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(C)cc4)no3)c2N)c1 46914415 PVEMWJZIMVLRGQ-UHFFFAOYSA-N 480.550 3.869 0 40 JHAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CCc3ccccc3)c2=O)c1 57492658 CXVIVXJMFGAACF-IBGZPJMESA-N 461.587 3.968 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57503952 KRGKLBUZMAKKGB-UHFFFAOYSA-N 454.490 3.723 0 40 JHAB CCC[C@@](C)(NC(=O)CCc1nc(-c2cccnc2)no1)C(=O)Nc1cccc(N2CCCC2)c1 58209195 WXWOVFHJOPWXFY-AREMUKBSSA-N 476.581 3.978 0 40 JHAB COc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64986002 HHOZMEQJBPDRDN-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)N1CCc2ccccc21 67292056 CTCOFKSUKBOFED-UHFFFAOYSA-N 465.509 3.741 0 40 JHAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCOc3ccccc3OC)c3ccccc32)cc1 68713419 AHVPBHVOMXIIMP-MHZLTWQESA-N 461.514 3.980 0 40 JHAB COc1cc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)cc(OC)c1 71327268 FLNXFZGTCNABMW-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)cc(=O)oc2c1 89665770 QNMLCFIVZOOZIY-UHFFFAOYSA-N 467.374 3.915 0 40 JHAB CC(C)C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 222628227 STUHHWIUYSPLOI-OAQYLSRUSA-N 460.596 3.908 0 40 JHAB COC(=O)c1cn(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c2ccccc12 222640671 BHOJMHQVFYEJDP-QGZVFWFLSA-N 474.966 3.964 0 40 JHAB CCCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222718392 FTGLAOXDXJHSET-OAQYLSRUSA-N 487.666 3.641 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1NC(=O)C(C)C 223561146 ZUNSUEVIOJZHIQ-MRXNPFEDSA-N 491.635 3.713 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1OC 223933183 BOOHMXANJTVRCS-INIZCTEOSA-N 463.372 3.780 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4ccccc43)s2)c1 223984191 RWZGEIDEGCQETJ-INIZCTEOSA-N 458.565 3.680 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224025522 XQJMQZPRTWNIHQ-MRXNPFEDSA-N 450.988 3.768 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 224105812 CEIDRAOLTBIQPA-KRWDZBQOSA-N 494.373 3.860 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224619383 NUCCBYTXBOHQIC-JOCHJYFZSA-N 464.031 3.797 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 225030259 PPRMJJDAPVBIFF-MRXNPFEDSA-N 463.372 3.780 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225148061 XQCFBJDSSDYUDO-DEOSSOPVSA-N 487.666 3.657 0 40 JHAB CN1C(=O)CCC[C@]12CN(C(=O)C1(c3ccccc3)CCOCC1)C[C@H]2c1cccc(F)c1 257278285 OBPCTKIKAAJDKH-WNCULLNHSA-N 450.554 3.881 0 40 JHAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(F)cc3C)CC2)ccc1Cl 257288778 PVPIGVDARMWBGL-UHFFFAOYSA-N 468.978 3.821 0 40 JHAB CC(C)Oc1ccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CCN2C)cc1 257292160 QKGLYVFESFVBAB-DEOSSOPVSA-N 465.594 3.604 0 40 JHAB COc1ccccc1[C@H]1CN(C(=O)C2(Cc3ccc(F)cc3)CCN(C)CC2)CCN1C(C)=O 257294568 QUSHAHZXGWZWPU-XMMPIXPASA-N 467.585 3.521 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 261050239 ZXZMWGLEJFJXAU-YADHBBJMSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2)cc1 408636416 QDIGCRKEHSDQTG-UHFFFAOYSA-N 464.587 3.861 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408637952 AWUFFXGUVUFCTL-GWIDREAVSA-N 482.536 3.511 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)cc4C)cc3)C(=O)[C@@H]12 408671132 YOTBURCKPBIPCU-LTLLVOOCSA-N 458.514 3.801 0 40 JHAB Cc1cccc(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 408674104 YJOAGDKTPFFEPH-NUEVYEGOSA-N 472.541 3.964 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 409023944 FRIYRWVGZLIUHZ-UHFFFAOYSA-N 462.549 3.614 0 40 JHAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409063691 AZXYMYHXLMORJS-VTPLCQIWSA-O 452.893 3.504 0 40 JHAB CCN1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 409272810 SMPZHVOAHDWUBP-UHFFFAOYSA-N 470.422 3.661 0 40 JHAB C[C@@]1(c2ccc(CNC(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)cc2)NC(=O)NC1=O 523195128 ANJUUZIAIDQUSX-ZEFIOFFFSA-N 480.568 3.838 0 40 JHAB O=C(Cc1cccc(F)c1)NC[C@@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3CN12 585110062 CYTPMNQJGHBCQQ-BJKOFHAPSA-N 458.537 3.573 0 40 JHAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)c1 585274220 XQWSOUGYLDQCHF-UHFFFAOYSA-N 475.029 3.765 0 40 JHAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)C(C)C)C2)cc(C)c1Cl 585286724 IANQCQNPUKQJCB-RUZDIDTESA-N 465.034 3.974 0 40 JHAB COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4c(ccc(OC)c4OC)[C@@H]23)cc1 604418983 CDGQUMMCGFDBDP-VWLOTQADSA-N 487.512 3.856 0 40 JHAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c1 906591 TXDQNAGCILHWKD-UHFFFAOYSA-N 483.638 3.802 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375466 GMXKHTCEUDFRHF-NRFANRHFSA-N 494.621 3.910 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Br)c3)N2C(=O)CN1C1CC1 2119833 YUYIWWFTWBLUEU-SIKLNZKXSA-N 450.336 3.778 0 40 JHAB biogenic CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1 2333637 IBDLEPOEBRYMOF-ODFZLOHPSA-N 462.571 3.587 0 40 JHAB COc1ccc(S(=O)(=O)NC2CCCCC2)cc1-c1nnc2c3ccccc3c(C)nn12 2448877 LVVXRFBRLZFVOV-UHFFFAOYSA-N 451.552 3.873 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 3272002 WDQQBVZSIJMAPJ-KRWDZBQOSA-N 455.470 3.772 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccc(F)cc2)cc1 3441998 WEJOEKTZBAJQHI-UHFFFAOYSA-N 497.577 3.760 0 40 JHAB COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2c1 8034352 BEWOHCJRIIRPBQ-HOYKHHGWSA-N 458.566 3.587 0 40 JHAB COC(CNC(=O)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)OC 8766574 YDOIJNVUGXUCRK-KRWDZBQOSA-N 469.969 3.800 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 8896760 VSVYZHYBKJFJGI-UHFFFAOYSA-N 459.531 3.906 0 40 JHAB CCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)cc1 9094733 PBGDPFYGFAXXMG-UHFFFAOYSA-N 451.475 3.826 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccc3c(c2)OCCO3)c1 9284949 AWRHAJOKYWUAFS-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)cc1 9289812 GWWMGQPBDYCZTM-UHFFFAOYSA-N 485.639 3.935 0 40 JHAB Cc1c(CC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9306750 FTSLUPXZKXAQJZ-INIZCTEOSA-N 467.474 3.623 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2 9439387 RDHCXZYGGFRUBJ-GOSISDBHSA-N 470.526 3.765 0 40 JHAB COc1cc(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)c(OC)cc1NC(=O)c1ccccc1 9490978 KTHPIORUBAJSRO-UHFFFAOYSA-N 499.545 3.724 0 40 JHAB O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccc(F)cc1 9518587 POEOZOJEWOLXNK-UHFFFAOYSA-N 468.554 3.712 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)C2=O)cc1 9639431 IBVPMIGGWRWPSO-PPHZAIPVSA-N 478.593 3.956 0 40 JHAB CCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 9713275 VMCXVXSMTQMFMG-INIZCTEOSA-N 455.518 3.518 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2Cl)c(C)c1 9746308 OAXUBQFBRZEDAB-IBGZPJMESA-N 492.041 3.953 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccccc2F)c1 9907890 VHBMAOUEGNXMFK-UHFFFAOYSA-N 461.493 3.827 0 40 JHAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cncc(Br)c4)c3)nn12 10010293 MIKDLKLGRQYSHW-UHFFFAOYSA-N 459.329 3.834 0 40 JHAB COc1cc(OC)c(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1OC 10500149 RWOZZWSMZDKNIG-UHFFFAOYSA-N 455.536 3.925 0 40 JHAB CCCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2ccc(C(F)(F)F)cc21 11021831 QGVTYQIGITWSHT-CQSZACIVSA-N 463.547 3.593 0 40 JHAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)c(C)s2)cc(OC)c1OC 11904330 FPRXFXMAPVAAGI-UHFFFAOYSA-N 455.492 3.728 0 40 JHAB O=S(=O)(CCCc1ccccc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 11907087 MJQWPBDFYHBAFR-QFIPXVFZSA-N 479.023 3.802 0 40 JHAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1SC(F)F 12487452 BOCQSQFPLIGTOY-UHFFFAOYSA-N 484.546 3.584 0 40 JHAB C[C@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1sccc1C(N)=O 12525522 OQKYUEBJTQNKHS-JTQLQIEISA-N 451.371 3.915 0 40 JHAB CC1=C(C(=O)N(C)C)[C@H](c2ccc(OC(F)F)cc2)NC(=S)N1c1ccc2c(c1)OCCO2 12554389 CHQUYQSHVHFRED-FQEVSTJZSA-N 475.517 3.857 0 40 JHAB COc1cc(OC)c(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1OC 12563268 TYPBIFBZZNMVNB-UHFFFAOYSA-N 485.562 3.664 0 40 JHAB COC(=O)[C@@H](CCSC)NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 12654108 YUOBVQYONHEPTA-LJQANCHMSA-N 471.531 3.683 0 40 JHAB biogenic CCOC(=O)[C@H]1CCCN(C(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)C1 12847495 JDUSWMFZMSAGGP-RYQLBKOJSA-N 450.461 3.959 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12850229 ZCZVSYDOHLGCSR-MYYSRTQBSA-N 464.547 3.629 0 40 JHAB CC(C)CNC(=O)CN1CCN(c2nc(-c3cccs3)nc3sc4c(c23)CCC4)CC1 12907836 CLWBPSMMJBLBCK-UHFFFAOYSA-N 455.653 3.803 0 40 JHAB O=C(Nc1ccnn1Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12973313 WHNRFQSBXLOXKZ-UHFFFAOYSA-N 458.971 3.624 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc1 13010144 JYQROYBXWYDGRM-UHFFFAOYSA-N 477.550 3.782 0 40 JHAB Cc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1N1CCCC1=O 13010533 CURHFMUBMSJNIT-HXUWFJFHSA-N 461.971 3.567 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(CN2CCOCC2)cc1 13126840 YJFXOHBTPIKPGT-UHFFFAOYSA-N 467.570 3.982 0 40 JHAB CCOc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)cc1S(=O)(=O)N1CCCC1 13164673 RUBLYJVJLGLVSS-DEOSSOPVSA-N 489.663 3.879 0 40 JHAB O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1)NC1CCCC1 13506364 BTARZIFCVFTBDR-UHFFFAOYSA-N 454.379 3.877 0 40 JHAB O=C(c1cccs1)[C@H]1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F 13545819 FOHCEMWNWDBGGA-LALPHHSUSA-N 465.316 3.779 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1C(=O)NC(C)C 13677755 ZYYYRUVRWFGHGS-UHFFFAOYSA-N 495.601 3.607 0 40 JHAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(O)c1 13956375 AYUMLIPANVLUDP-UHFFFAOYSA-N 479.484 3.934 0 40 JHAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 14008198 MUXVSHOLNZLQNF-GOSISDBHSA-N 454.552 3.917 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1Br 14688254 BCICGCQAMPXMPP-UHFFFAOYSA-N 455.418 3.646 0 40 JHAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc2ccccc2c1 15019724 HONAPCRQVMIPHC-UHFFFAOYSA-N 481.603 3.665 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 15433340 LMORYPZJFIZWED-UHFFFAOYSA-N 467.566 3.922 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)[C@@H]2c2cccs2)cc1 16091335 MMZYYNIIORPQNY-AUSIDOKSSA-N 463.559 3.728 0 40 JHAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)NCC(=O)Nc1ccccc1Br 19424159 YEEJBMNODRJOKQ-UHFFFAOYSA-N 492.424 3.951 0 40 JHAB CCCN(CCC)c1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19851315 MJZULKUQBLUVPY-UHFFFAOYSA-N 456.616 3.949 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20010932 CCAHFPNHUMLKKS-GOSISDBHSA-N 456.539 3.903 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccccc4)cc3)CC2)c1 20411656 MCPPDKBGOLMEOE-UHFFFAOYSA-N 459.546 3.847 0 40 JHAB CC[C@@H]1CCCCN1CCCNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 20457911 IYXMYSVVELPTEW-LJQANCHMSA-N 459.587 3.772 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2ccccc2)cc1 20489655 AJTUBGQBPFKPHK-UHFFFAOYSA-N 468.575 3.948 0 40 JHAB Cc1cc(=O)n2nc(COC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)sc2n1 20961385 XRLUHAGSWXMJIQ-GOSISDBHSA-N 482.949 3.717 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)OCc2cc(=O)oc3cc(O)ccc23)[C@@H]1c1ccc(OC)cc1 21501998 CREGNHKHFVWZDL-BWKNWUBXSA-N 465.502 3.940 0 40 JHAB C[C@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)c1ccc2c(c1)OCCO2 21882515 QPKKEZDILAQIIS-AWEZNQCLSA-N 453.564 3.835 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1 22444606 ITFDGDWITAAVOD-UHFFFAOYSA-N 471.623 3.561 0 40 JHAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN(Cc3nc4ccccc4s3)CC1)C2=O 22919492 FVXVIZWGFXWYDB-MZNJEOGPSA-N 455.628 3.508 0 40 JHAB COc1cc(CNCCNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 23469503 FFJNLNBLKJYVOY-CQSZACIVSA-N 457.796 3.750 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCCc4cn5ccccc5n4)c23)C1 23617961 VLQVCZKKGRGBGG-QGZVFWFLSA-N 462.623 3.951 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccccc2Cc2ccccc2)NC(=O)N[C@@H]1c1ccco1 24014261 SLWRQFDDBOZKNT-HSZRJFAPSA-N 460.486 3.899 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 26108765 WQHJNECNGSCPGW-UHFFFAOYSA-N 485.389 3.580 0 40 JHAB CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 28218232 DOFXRFAFGHWUTP-QZTJIDSGSA-N 458.946 3.694 0 40 JHAB COc1ccc(-n2ccc(=O)c(C(=O)NC[C@@H](c3cccs3)N3CCCCCC3)n2)cc1 28292769 HWSXJOVKOFYLMD-FQEVSTJZSA-N 452.580 3.650 0 40 JHAB O=C(NCc1ccc(Cn2ccnc2)cc1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 30220695 OCURVTIFASOYIL-UHFFFAOYSA-N 464.522 3.801 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 34891192 DJLPMBFYPABBCG-LTGZKZEYSA-N 496.552 3.796 0 40 JHAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)COc4ccccc4Cl)c3C)cc(=O)n2o1 41089651 BHNSYCACBVZUTJ-UHFFFAOYSA-N 481.892 3.932 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1-n1ccnc1C)S(C)(=O)=O 44845756 GPQAZUHCRGFLLP-INIZCTEOSA-N 460.987 3.613 0 40 JHAB COc1ccc(NC(=O)CSc2cc(N3CCN(c4ccccc4OC)CC3)ncn2)cc1 49006765 ASRYZXZDOKGYOG-UHFFFAOYSA-N 465.579 3.551 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3Cl)Oc3ccccc32)cc1 64986247 GUAUIKPJCRVFPJ-NRFANRHFSA-N 458.923 3.944 0 40 JHAB Cc1ccccc1/C=C\C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 96557772 JQGDMNWZBGYCRP-MSUUIHNZSA-N 466.541 3.722 0 40 JHAB O=C(N=[S@@]1(=O)N=C(C(Cl)(Cl)Cl)N=C(N2CCCCC2)O1)C(Cl)(Cl)Cl 100064988 JLVFODJBFYDXHH-XMMPIXPASA-N 479.000 3.822 0 40 JHAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 103411632 JBAUZWCWBNLTIL-KGVIQGDOSA-N 470.591 3.536 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@H]1c1cc(OC)ccc1OC 103828733 PAWVDUYNQMXURP-QHCPKHFHSA-N 499.589 3.922 0 40 JHAB C[Sn](C)(C)c1ccc([Sn](C)(C)C)c2ccccc12 195757110 ZLZKWCQAGKDOIE-UHFFFAOYSA-N 453.790 3.930 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O 222473573 BNGDTTQDNZSPEW-QHCPKHFHSA-N 487.666 3.655 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223774350 XHWWHLUEFGSDCB-HXUWFJFHSA-N 497.592 3.574 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 224529117 UXYGYFMVDHZQEA-JOCHJYFZSA-N 454.567 3.949 0 40 JHAB CN(c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)c(Cl)c1)S(C)(=O)=O 224533894 HIRPVJUGHGPEPG-UHFFFAOYSA-N 450.004 3.652 0 40 JHAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224625706 QPTRYPLWNKXPCT-XMMPIXPASA-N 487.666 3.527 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3ccccc3C)S(C)(=O)=O)cc2)cc1OC 224644189 KOSMJSQVRVWKGF-UHFFFAOYSA-N 468.575 3.908 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224826726 OJLGWUGRZGIKFW-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 224978791 LHKRRBLWUMOTEL-UHFFFAOYSA-N 471.966 3.529 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225160709 WNKKSRHXRQTYOL-LJQANCHMSA-N 494.057 3.603 0 40 JHAB CSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)s1 225581726 MEFLJNJCGIKPMS-UHFFFAOYSA-N 499.437 3.857 0 40 JHAB CC(C)n1nc(CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)c2ccccc2c1=O 257199199 WFJPDQLFFXTXBG-QIDJRYDTSA-N 460.622 3.942 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)cc1NCc1ccncc1 257234560 GUDFHGXSODFBNU-QHCPKHFHSA-N 455.562 3.981 0 40 JHAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257235175 GWTMYNUSDGOLGW-OAQYLSRUSA-N 463.553 3.529 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4cccnc34)C2)c1 257244349 IKWXOPVCSSFZBF-OAQYLSRUSA-N 473.573 3.567 0 40 JHAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2CC(=O)Nc2ccnn2C(C)C)n1 257291470 QHBBOTYDHSMZQG-HXUWFJFHSA-N 477.569 3.619 0 40 JHAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc(NC(C)=O)cc2)c1 257303400 SHBBIEZOCIVDLX-DPZBCOQUSA-N 478.593 3.857 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3CCOC[C@@H](Cc4cccc5occc45)C3)ccc21 257311543 UJZHEVFVRIGSDB-SFHVURJKSA-N 463.534 3.880 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1Cl 408550454 CHKNWPKASLMPKR-UHFFFAOYSA-N 474.966 3.887 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 408557731 OOIVOHSEXLDLKA-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)cc1OC 408586572 AORYWEDAGQGLHI-UHFFFAOYSA-N 461.584 3.633 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 408627371 ZRXJJYPHNSBTKC-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408642382 OJGDMHAMNCSCPE-STZQEDGTSA-N 460.530 3.887 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1C 408658529 JPERBHSUJGJTBV-YSZBQJHXSA-N 458.514 3.718 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c(C)c3)CC2=O)c1 408672629 VRFJYGIIIKHOPG-GMOOFBKXSA-N 496.563 3.819 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c(C)c2)CC1=O 408674504 ZWBGFQVRQSIQGU-GIVPXCGWSA-N 488.540 3.808 0 40 JHAB Cc1c(N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 408679087 IFPGUUQRYRFEKW-UHFFFAOYSA-N 469.394 3.604 0 40 JHAB CCOC(=O)c1c(NC(=O)CCCN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2 408693901 AXCOULXKJCPZRQ-UHFFFAOYSA-N 464.609 3.989 0 40 JHAB CN(C)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)cc2)cc1 408721601 JSTNBKRMFYPUAT-YKSBVNFPSA-N 455.580 3.869 0 40 JHAB Cc1cc(C)n2nc(NC(=O)N[C@H](C)c3cccc(NC(=O)Cc4ccccc4F)c3)nc2n1 508067907 ARUWSHOXGWHFFD-MRXNPFEDSA-N 461.501 3.944 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCn1cccn1 585270190 CORUVJWNXMOHKN-UHFFFAOYSA-N 455.530 3.516 0 40 JHAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(O)c1 1459564 WWNZZXYCNLPTBA-UHFFFAOYSA-N 467.518 3.903 0 40 JHAB CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2138566 NHYDKYOYHCNBLD-MPBGBICISA-N 498.919 3.775 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc(F)cc1 2185272 KYUWEIFXDIHPFJ-CVGPFBNFSA-N 480.561 3.725 0 40 JHAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N4CC(=O)Nc5ccccc54)cc3)ccc12 2639248 ABHMDJOPDVAVHP-UHFFFAOYSA-N 498.491 3.823 0 40 JHAB COC(=O)c1ccc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 3318277 NHLJAZZPURDXSO-XNTDXEJSSA-N 457.548 3.795 0 40 JHAB CCOc1cc(C(=O)NC[C@H](c2ccc(OC)cc2)N(C)C)cc(Br)c1OC 3415479 XZUAUCJVHKLNSD-GOSISDBHSA-N 451.361 3.898 0 40 JHAB COc1cccc(-n2c(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 3477907 KQEGQRCTBRVXGK-INIZCTEOSA-N 489.553 3.920 0 40 JHAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3524174 PUIUNDYNNRGCSQ-UHFFFAOYSA-N 481.977 3.743 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCOC)cc2c1 6197811 AEUKRGSADLWMRW-UHFFFAOYSA-N 467.591 3.732 0 40 JHAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C(C)(C)C)nc(C)n2)cc1OC 8622963 XCUHXCZMOGHTGB-SXLOBPIMSA-N 452.599 3.809 0 40 JHAB biogenic,in-vitro CCCCc1ccc(NC(=O)CN2C(=O)N[C@@](C)(Cc3ccc(OC)c(OC)c3)C2=O)cc1 8724100 QOXOQJZNRMFKLY-VWLOTQADSA-N 453.539 3.538 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@H](c4ccccc4)[C@H]3C2=O)cc1 8826765 XOYSPRJATMPPTQ-JPAWQOSXSA-N 483.615 3.610 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2Cl)CC1 8897517 GLPBUCBMSJZJOM-UHFFFAOYSA-N 495.830 3.898 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)c(C(F)(F)F)c1 8916201 CIEGYISGYIFCJB-UHFFFAOYSA-N 493.910 3.613 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2C(=O)N[C@](C)(c3ccc(C(C)C)cc3)C2=O)c1C 8965790 HJKXYVIMJYJZIA-PUAOIOHZSA-N 453.539 3.970 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCC(CCc3ccccc3)CC1)n2C 9114460 PNZRCVJLRKUIQD-UHFFFAOYSA-N 482.650 3.628 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccccc3c2=O)cc1OC 9283412 DTARDZUFIKWELM-MRXNPFEDSA-N 453.564 3.896 0 40 JHAB COc1cc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc(OC)c1OC 9291068 HYFJQHJCUXPUEQ-DNQXCXABSA-N 469.501 3.912 0 40 JHAB COc1ccc(CC(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1 9366265 QAEUIADJCFHZCX-UHFFFAOYSA-N 454.577 3.799 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(-c4ccccc4)cc3)n2N)cc1OC 9439093 IVCSNTRCUXKWBS-UHFFFAOYSA-N 475.574 3.998 0 40 JHAB CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9463181 NFMHVFMXTOPPGK-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1F 9464999 VCPMDYCZSJACSL-UHFFFAOYSA-N 478.101 3.807 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1C 9532972 WQLFORWAPSWZFG-WRONEBCDSA-N 499.567 3.747 0 40 JHAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)N1CCCCC1 9539704 UMZGFKXJCWQLKC-CQSZACIVSA-N 468.934 3.838 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1Cc1cccs1 9613593 HJEBNCAAIMWZDX-DEOSSOPVSA-N 465.531 3.593 0 40 JHAB COc1cc(C)c(CN2CCN(C(=O)COc3cc4ccccc4cc3C(=O)O)CC2)cc1OC 9634858 RQQYMTWQYFTBCS-UHFFFAOYSA-N 478.545 3.587 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1ccc(C)cc1C 9796845 XUFUOCDLLBQSNY-UHFFFAOYSA-N 469.596 3.922 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1cccc(S(C)(=O)=O)c1)CC2 9983205 XLDBUVMZJBNBOL-DEOSSOPVSA-N 451.544 3.895 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10402318 FZTRMOWZQFLGKT-UHFFFAOYSA-N 490.581 3.570 0 40 JHAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2cnn(C(C)C)c2n1 10961364 FEMQUNUDNPIBHD-UHFFFAOYSA-N 477.590 3.621 0 40 JHAB CSc1nc2nc(C)c(CC(=O)Nc3ccc4nc(N5CCCC5)sc4c3)c(C)n2n1 11653206 PTCRHKBTDZHKOK-UHFFFAOYSA-N 453.597 3.854 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n2nc(-c3ccco3)nc2c2c3c(sc21)CCCC3 12408029 VVRJOWHCOCYZBO-UHFFFAOYSA-N 475.530 3.892 0 40 JHAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(Br)cc1 12552978 GGNDABAQJUEEHS-IBGZPJMESA-N 482.396 3.688 0 40 JHAB Cc1[nH]c(SCC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nc1Cc1ccccc1 12556631 MKMQOLVMNMMQIC-UHFFFAOYSA-N 498.052 3.837 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)c1cccc(-n2cnnn2)c1 12569243 YAXTZBFIGUEJEH-UHFFFAOYSA-N 471.267 3.705 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)N2CCCCC2)cc1 12696909 UXBLCNRSCQSBRH-VWLOTQADSA-N 485.650 3.745 0 40 JHAB COc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1Br 12776854 UQXNDZWOCCYOCQ-UHFFFAOYSA-N 497.411 3.571 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1cccs1 12786907 AUUYGNRCKCDCJR-UHFFFAOYSA-N 462.524 3.953 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N(C)C)c1 12819711 DPVQTPHGUIRCED-VGOFRKELSA-N 494.057 3.802 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 12891994 VOQJRUBBAGSDSL-UHFFFAOYSA-N 496.960 3.799 0 40 JHAB O=C(Nc1ccnn1Cc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12997191 TVSUBZKVINJQGB-UHFFFAOYSA-N 476.961 3.763 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(Nc4ccccc4)sc3=S)CC2)cc1 13098981 HBEKVRUKQFADHV-UHFFFAOYSA-N 461.638 3.690 0 40 JHAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3cc(C)ccc3C)CC2)cc1OC 13505081 LOTWFYXZLFVYEU-AREMUKBSSA-N 488.592 3.860 0 40 JHAB O=C(CN1CCC(c2nc(-c3ccc(Cl)cc3)n[nH]2)CC1)Nc1ccccc1N1CCOCC1 13565346 FTOGQCYXJWOTMX-UHFFFAOYSA-N 481.000 3.780 0 40 JHAB CC[C@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccc(F)cc1)S(C)(=O)=O 13715681 LMZSJYIZTVVUOC-MRXNPFEDSA-N 468.572 3.736 0 40 JHAB COc1ccc(CN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 14238877 MDYXXXCMRJVMNH-HSZRJFAPSA-N 493.581 3.521 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c(OC)c1 15781342 DMYDHUFSLYZELG-UHFFFAOYSA-N 494.616 3.708 0 40 JHAB COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16741663 LIDDXERIPHQIKA-XMMPIXPASA-N 462.546 3.686 0 40 JHAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCc4cccc(OC)c4)c3c2=O)cc1 16953789 MWGJZWHAVNOZCD-UHFFFAOYSA-N 482.540 3.733 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nccn3nc(-c4ccccc4)cc23)CC1 16973312 PHCRTQHTYCSREJ-UHFFFAOYSA-N 459.575 3.846 0 40 JHAB Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2n1C 18148996 DXSAMQYWVIRFCF-MUUNZHRXSA-N 479.584 3.776 0 40 JHAB Cc1ccc(-c2cnc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 18599185 XBSYBMJECIDETL-IEBWSBKVSA-N 455.605 3.632 0 40 JHAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1N1CCOCC1 19299351 DTXGKCMJMBPTGL-UHFFFAOYSA-N 470.617 3.869 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1 19818195 GXDITEKDSYOWRX-FGZHOGPDSA-N 451.523 3.912 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)C(C)C)CC2)cc1 21577612 GMKCVEXCEAQQHI-UHFFFAOYSA-N 495.070 3.628 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1 22271228 AFRLWBHYVJPGAG-HSZRJFAPSA-N 472.994 3.945 0 40 JHAB O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)NC(=O)Nc1ccc2c(c1)OCO2 25063899 FUVSVVNCVNBWAS-UHFFFAOYSA-N 462.487 3.592 0 40 JHAB COc1ccccc1OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 25460760 VCQJYTVQXREJHS-LBPRGKRZSA-N 460.371 3.526 0 40 JHAB Cc1ccc2c(c1)C(=O)N(CCC(=O)OCc1csc(COc3ccc(F)cc3)n1)C2=O 32776216 AALCRUIODKINIS-UHFFFAOYSA-N 454.479 3.899 0 40 JHAB COc1ccc(CCCN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1OC 32820821 KHICFXJWKIGSGG-LJQANCHMSA-N 474.623 3.972 0 40 JHAB CN(C)C(=O)[C@@H]1CN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)c2ccccc2O1 32882017 CSCDLVCKLFXGGQ-QHCPKHFHSA-N 462.525 3.776 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)cc1OCC 33019725 NPWPDMNCAQIJOQ-UHFFFAOYSA-N 481.412 3.885 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)cc2)c1=O 35396735 XOPMJMHVDOYLEL-UHFFFAOYSA-N 454.548 3.644 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc(-c2ccccc2)c1C 36443515 FGVSDBVMBSFELJ-UHFFFAOYSA-N 481.574 3.890 0 40 JHAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)N1CCCC1 36624055 QOEIUOLAEVDDJX-YKSBVNFPSA-N 485.650 3.825 0 40 JHAB COc1ccc(C2=NN(C(=O)CN(Cc3ccc(C(N)=O)cc3)C3CC3)[C@H](c3ccco3)C2)cc1 40059782 VERHDIODRVVSDX-DEOSSOPVSA-N 472.545 3.729 0 40 JHAB CC(C)C[C@H](C(=O)N(C)CCCc1cc(-c2ccc(F)cc2)n[nH]1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 40135661 YVUTYXDLSKHKBL-AOHZBQACSA-N 480.584 3.973 0 40 JHAB O=C(Nc1nccs1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C1 40149893 COIVJVDVGKUTCX-JTQLQIEISA-N 453.895 3.855 0 40 JHAB COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 44900575 LGNCAXZIAOMDFB-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB COc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCc5ccco5)C4)nc23)cc1OC 49421352 CMIVFOXCXTVBKH-INIZCTEOSA-N 494.573 3.795 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cc(F)cc(F)c3)nc3[nH]ncc3c2=O)cc1Cl 51316605 ABTAAWNMRVJFEJ-UHFFFAOYSA-N 477.880 3.780 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(F)cc1Cl 51357906 ARHWIKJVOISFSY-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)c(N(Cc3ccc(C)cc3)C(C)=O)nc3ccccc32)c1 64791363 BBYVSJJJMJOGTJ-UHFFFAOYSA-N 470.529 3.905 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCc1cc(F)cc(F)c1 67318289 ZJCWWFCHKSJHKN-UHFFFAOYSA-N 473.439 3.708 0 40 JHAB O=C(CN1CCCc2ccccc21)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O 96399899 KYCBLCIEVNGNMG-XSFVSMFZSA-N 455.967 3.945 0 40 JHAB O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100820002 FMMVFZRWZRPDAR-PMACEKPBSA-N 469.607 3.565 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21)Nc1ccc(Cl)c(Cl)c1 102001547 JSOILPXPWOPUOV-HZPDHXFCSA-N 497.136 3.688 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)sc(C(=O)NC)c1C 102412866 LSVFCDFUHABBJV-WXNNJLFXSA-N 497.013 3.652 0 40 JHAB C[C@@H]1CN([C@H](CNC(=O)c2ccc(N3CCOC3=O)cc2)c2c(F)cccc2Cl)CCO1 109033773 AUGLPAIBQCVYRV-FOIQADDNSA-N 461.921 3.628 0 40 JHAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 138571064 NKMKVAYGUQYEKI-UHFFFAOYSA-N 491.338 3.835 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 216412077 GBSDXHMHSDWSHE-UHFFFAOYSA-N 474.560 3.524 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 222674480 PZSIOGJDQVYBKF-UHFFFAOYSA-N 482.558 3.919 0 40 JHAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223244511 WMHWEKXBPCTTGL-FCHUYYIVSA-N 494.573 3.662 0 40 JHAB O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223457109 LSMWEAXAAIUGNQ-XMMPIXPASA-N 470.928 3.737 0 40 JHAB CCCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 224319736 JSDODJXJHFCCQW-LBPRGKRZSA-N 479.049 3.886 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224669803 NUAHWWHWDLUYCX-IBGZPJMESA-N 499.608 3.541 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1cccc(Br)c1 224673705 HJXHREUNHDRNCT-UHFFFAOYSA-N 489.819 3.844 0 40 JHAB COc1ccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3C)n2)cc1 225872144 GMJNRAWEESVWIT-STZFKDTASA-N 458.474 3.734 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)N(CC(=O)O)c4ccccc4)CC[C@@H]3O[C@H]21 257241644 HYWZCEBATDQWBQ-IJPNPREFSA-N 494.588 3.752 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260890374 CTIULEUISRGGOU-HRAATJIYSA-N 476.570 3.654 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1Cl 408588559 DCQFLAADFPUXMH-UHFFFAOYSA-N 466.943 3.507 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1 408619521 IHFUGJCIVRDIJR-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cc(OC)cc(OC)c1 408637035 FOQRYQQCOHUJQN-UHFFFAOYSA-N 458.540 3.730 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 408725925 MDFUSCJKLQWDHM-YHHBSCGTSA-N 484.577 3.960 0 40 JHAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccc(C(=O)O)cc1 409187366 PMJOTQYFRUQKHY-BKUYFWCQSA-N 458.495 3.743 0 40 JHAB COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(CC(=O)Nc4ccccc4)C3=O)c3ccccc32)o1 409394255 XTUMCPGPEJHSSC-BKUYFWCQSA-N 498.495 3.601 0 40 JHAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCCn3ccnc3)CC2)C1=O 643562469 UQQFLPAWUOQIOO-UHFFFAOYSA-N 466.626 3.926 0 40 JHAB O=C(c1ccc(C(F)(F)F)nc1)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988441 JAGJYGXYCMMEAT-NRFANRHFSA-N 451.420 3.668 0 40 JHAB CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 638856 BCSWAMXPSSVQED-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccc(C)c3)n2)cc1 797084 POOSJCGNXXVADU-UHFFFAOYSA-N 456.506 3.938 0 40 JHAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccn2)cc1 933315 WJUKVOQZQMLDFG-UHFFFAOYSA-N 485.631 3.694 0 40 JHAB COC(=O)[C@@](Nc1ccc(C(F)(F)F)cc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2217354 WEXNJWWARDZSLO-OAHLLOKOSA-N 456.364 3.527 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)c3ccccc3)cc2)cc1 2637653 NWGTXGHEJJGWDU-UHFFFAOYSA-N 453.516 3.625 0 40 JHAB COc1cc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2cc1OC 2690661 IMMJQIBDZKNLCW-UHFFFAOYSA-N 486.480 3.617 0 40 JHAB CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3ccccc3n(CC)c2n1 2775457 ZECIYULHYNZKAW-UHFFFAOYSA-N 482.566 3.614 0 40 JHAB O=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)N1CCOCC1 3365088 MRPRQPQJAWMEHN-UHFFFAOYSA-N 487.423 3.901 0 40 JHAB O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3417189 FASFMWLYNJPDEU-UHFFFAOYSA-N 462.593 3.597 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1 3437525 DJXMTSRUEDVHJX-GOSISDBHSA-N 450.560 3.808 0 40 JHAB CCc1cc2c(=O)n(Cc3ccco3)c(SCn3nnc4ccccc4c3=O)nc2s1 3445098 BUMAMBMNPPNZLP-UHFFFAOYSA-N 451.533 3.516 0 40 JHAB COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)o1 3487942 NZCYGWRKBRWNFW-UHFFFAOYSA-N 475.906 3.828 0 40 JHAB CS(=O)(=O)Nc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 4647361 XUHUSTBPCQQMFH-HSZRJFAPSA-N 480.542 3.593 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(F)c1 6501094 ZNYLBVFXHQKDQZ-FQEVSTJZSA-N 468.533 3.641 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1F)c1ccc(Cl)cc1 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Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(F)cc2)c1 10130779 VIIGROYMNDHCDV-FGZHOGPDSA-N 479.460 3.917 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc12 10266799 KRZWHSBJBKUPQI-UHFFFAOYSA-N 474.590 3.963 0 40 JHAB CC(C)CN(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 11152261 HAVPOYQVTFYSOR-SFHVURJKSA-N 480.656 3.807 0 40 JHAB CC1CCN(c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)CC1 11373121 AFQUZHKBROLSHJ-UHFFFAOYSA-N 455.540 3.615 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CNc1cc(Cl)ccc1N1CCCC1 11620683 ZPIJVYLTGJMUOM-UHFFFAOYSA-N 450.992 3.550 0 40 JHAB Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)NCCc3ccccc3)c2=O)cc1 12140754 XLJOEBQIQIVUJL-UHFFFAOYSA-N 453.498 3.566 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2C)cc1 12544784 SDZGXUCJWINEIE-UHFFFAOYSA-N 471.604 3.636 0 40 JHAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1 12710595 RAZBRJAULFATGS-NRFANRHFSA-N 468.598 3.628 0 40 JHAB COc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)cc1S(=O)(=O)N1CCCCC1 12930527 DOWACEAJJVDRHG-DEOSSOPVSA-N 489.663 3.879 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCc2ccccc21 13113406 NEUNWFXHSPJNBU-UHFFFAOYSA-N 450.516 3.852 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCCC3)cc2c1 13496059 UPGXANUPUMRFKR-RUZDIDTESA-N 486.576 3.874 0 40 JHAB Cc1nn(Cn2nc(C)c(NC(=O)c3cc(-c4cnn(C)c4C)no3)c2C)c(C)c1Br 13641848 ZEMNVZVWDUHOGH-UHFFFAOYSA-N 487.362 3.531 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)c1 13844288 PVYHQLARHPLZNQ-UHFFFAOYSA-N 472.950 3.984 0 40 JHAB CS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 14242407 LPZWJBRHQNWFPF-HXUWFJFHSA-N 467.572 3.613 0 40 JHAB COc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c(CSc2ccc(C)cc2)cc1=O 15883949 DHNLPHWJTAZAGS-UHFFFAOYSA-N 452.532 3.868 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)CC2 18250780 XAQFHFDGEMGUET-UHFFFAOYSA-N 465.481 3.723 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)c1 19551207 FIRQIZRGCGBDIR-DEOSSOPVSA-N 466.561 3.856 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc12 20083253 LXVLEBOUIDAJJX-XMMPIXPASA-N 477.657 3.926 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231532 CMHBQWMFEBYJLP-UHFFFAOYSA-N 468.575 3.665 0 40 JHAB Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(C)n1C1CC1 22806302 PEJSUOYWZVMLNF-UHFFFAOYSA-N 478.515 3.777 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)c1C 24589168 SVNVNSWDXPHILV-UHFFFAOYSA-N 490.969 3.513 0 40 JHAB COc1ccc(-c2cc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1 27580844 OJIHGRIVBMKAOT-SFHVURJKSA-N 460.939 3.833 0 40 JHAB O=C(/C=C/c1cccc(Br)c1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 32754744 SJISPDXHIKYOQJ-SNAWJCMRSA-N 459.369 3.918 0 40 JHAB Cc1nc2ccccc2n1CCCNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 32988841 XKVWFBYXKALTFK-OALUTQOASA-N 468.623 3.831 0 40 JHAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1 35375698 GMLSCHCUVBEPDH-CPBHOCDRSA-N 490.563 3.952 0 40 JHAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCCOc2ccccc2C)c2ccccc12 39556575 DIGYGUAAKFSRJV-JCMHNJIXSA-N 477.586 3.992 0 40 JHAB COCCOC(=O)c1sc2nc(CN(C)Cc3ccc(OC(F)(F)F)cc3)[nH]c(=O)c2c1C 40063139 PIQHJNXBILYGMG-UHFFFAOYSA-N 485.484 3.627 0 40 JHAB Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)Oc3ccccc32)cc1 41158075 YGGZIHLMCGPXCZ-GOSISDBHSA-N 452.532 3.989 0 40 JHAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1OC 56945921 SBGYEXIEYREQLZ-NRFANRHFSA-N 453.514 3.729 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)NCc1ccc(F)c(Cl)c1 67255477 NZYZLJZNITZUMF-UHFFFAOYSA-N 492.363 3.946 0 40 JHAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccc2c(c1)CCC2 67255485 ORTSTMCTQCYTTI-UHFFFAOYSA-N 465.966 3.964 0 40 JHAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67689651 IOOWBMCOQIXLSM-NRFANRHFSA-N 475.376 3.597 0 40 JHAB COc1ccc([C@H](C[C@@H](O)Cc2cc(OC)c3c(c2OC)OCO3)NC(=O)c2ccccc2)cc1 78546968 UEQKOFSABRCHGN-UNMCSNQZSA-N 479.529 3.906 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)cc1 96879010 HOBVSCXDXORNPZ-QGOAFFKASA-N 494.602 3.554 0 40 JHAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)c3CO2)cc1 97137935 NEQIOBFRRGFFJT-XMMPIXPASA-N 487.604 3.754 0 40 JHAB O=C(COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 102369589 OMUJVZGPKMNRIY-HDICACEKSA-N 484.961 3.924 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102755186 SZXFTLFDOZCYIQ-CQOQZXRMSA-N 488.496 3.762 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)ccc1Cl 107564130 XNNUYIDRRNUWLZ-UTQQSMSJSA-N 472.950 3.851 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3cccc(OC)c3)cc2)c1 222737532 DLUURMIYFUEZQY-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)COc2ccccc2)cc1OC 222774310 WJYBQMUTOPQYQL-OAQYLSRUSA-N 476.573 3.859 0 40 JHAB CCCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)s1 223067599 ZQTJKTXKLBYGKX-UHFFFAOYSA-N 478.621 3.883 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(F)cc2)cc1 223593399 JKPCPRQKHILFKZ-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223824513 LCMNPAOKSIEVPV-UHFFFAOYSA-N 454.539 3.830 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223882108 CCNMUDIWBQGKPK-OAQYLSRUSA-N 480.652 3.521 0 40 JHAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224358034 LEXYNEITZNOZHK-UHFFFAOYSA-N 456.942 3.519 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c(C)c1 224501532 NVJDOOCLTZYUPM-UHFFFAOYSA-N 474.579 3.536 0 40 JHAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)c1C 225508732 NXANYGVABZISGL-UHFFFAOYSA-N 459.612 3.874 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225633415 PYTUVUNBMMJOJV-MVWVFHAYSA-N 488.028 3.703 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1OC 225740338 QSGHMPKCMWMKOR-UHFFFAOYSA-N 484.599 3.650 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=S)S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)C1 245241019 WKIZPIAJQZZRHE-ZOWXZIJZSA-N 488.416 3.919 0 40 JHAB CC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2S(=O)(=O)Cc1cccc(Cl)c1 257239192 HOHQQZNJSJBRMF-KCZVDYSFSA-N 468.953 3.784 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)cc1NCc1cccnc1 257250171 JLJDJJILTRVVSX-QFIPXVFZSA-N 455.562 3.981 0 40 JHAB Cc1nc2cc(CCC(=O)N3CCC4(CC3)CO[C@@H]([C@@]3(C)CC[C@H](O)C(C)(C)O3)C4)ccc2[nH]1 257259450 KYKXRCRZSAFSNN-PPJWLVRDSA-N 469.626 3.910 0 40 JHAB CC(=O)NC1(CC(=O)N2CCC[C@@H](Cc3cc(Nc4cc(C)n[nH]4)nc(C)n3)C2)CCCCC1 257275380 NPCRYDIRQCVHMW-FQEVSTJZSA-N 467.618 3.570 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 408668454 LNJIFJQNCYJIRE-INIZCTEOSA-N 459.340 3.909 0 40 JHAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 408704584 PZXKSIQSNPUZSY-IBGZPJMESA-N 493.585 3.676 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 408736521 XHBUAPSJVYPZOA-UHFFFAOYSA-N 466.559 3.654 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(Cl)c(C(F)(F)F)c1 408920229 CGXOSGIMZNLQOD-UHFFFAOYSA-N 470.922 3.767 0 40 JHAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1Cl 409230587 ZSXNOICCMAKCRB-UHFFFAOYSA-N 452.685 3.594 0 40 JHAB COc1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 409385626 BGDUXCXUTBLNCL-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB Cc1ccc(C(=O)N2CCC(NC(=O)N3CCC(c4n[nH]c(-c5ccccc5)n4)CC3)CC2)cc1 591591087 QLNMCPYIBWVBKW-UHFFFAOYSA-N 472.593 3.974 0 40 JHAB Cn1c(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc2ccccc21 1565556048 VVJSZFAMROFASY-OUTSHDOLSA-N 480.568 3.611 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC 665436 BKSNPUAWORNBNS-IGSWSUAKSA-N 487.581 3.597 0 40 JHAB Cc1ccc(N(C(=O)c2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2F)cc1 1050331 SZGSFRZQXKBMPS-GOTSBHOMSA-N 485.508 3.943 0 40 JHAB Cc1ccccc1C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)C1 1325236 CLHNXPNYYRPBMU-KRWDZBQOSA-N 462.941 3.545 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccccc2Cl)cc1 1430375 OZGBGIIRFVGQTI-HSZRJFAPSA-N 470.978 3.781 0 40 JHAB Cc1cccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 2656427 GFAFONLDIDKESG-UHFFFAOYSA-N 478.500 3.557 0 40 JHAB COc1cc(-c2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc(OC)c1OC 3340334 HXQHNJUVXNQENE-UHFFFAOYSA-N 460.537 3.970 0 40 JHAB O=C(CSc1nc2ccccc2s1)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 3602819 KOWGHZLYWOMZLS-ZDLGFXPLSA-N 499.595 3.970 0 40 JHAB CCCCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2cc(S(N)(=O)=O)ccc21 6094856 NKSBJZSDJFWYIB-UHFFFAOYSA-N 478.640 3.524 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 8450034 HMCSROSWXOPNCS-KCZFTTEASA-N 478.548 3.992 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1 8582690 YYERFXCGSCAAII-UHFFFAOYSA-N 472.549 3.869 0 40 JHAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCOCC1 8723207 DOGSKJIAJKPRQH-ZDUSSCGKSA-N 467.747 3.981 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N(C4CCCC4)[C@H]4CCS(=O)(=O)C4)c(=O)c23)cc1C 8943503 DKMMXEREYJJBQL-FQEVSTJZSA-N 499.658 3.700 0 40 JHAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 8969731 SQDFRXAXAVGUDF-LRSLUSHPSA-N 455.518 3.889 0 40 JHAB O=C(CSc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1)N1CCN(c2ccccc2)CC1 9018892 ZERFNPRPBBDBOA-UHFFFAOYSA-N 480.981 3.615 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)NCCC(=O)NCc1ccc(Cl)c(Cl)c1)CC2 9340341 DFXVGZUJFPHXFW-UHFFFAOYSA-N 466.365 3.785 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@@H](c1ccccc1)c1nccn1C 9367213 ZCGXBLSXZCXBIC-DEOSSOPVSA-N 491.979 3.998 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)cc1 9440787 IVBLZELZLMUOCZ-UHFFFAOYSA-N 473.938 3.891 0 40 JHAB O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 9591442 YJUKZNYMAVACEP-DLBZAZTESA-N 470.403 3.604 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)Nc3ccccc3)cc2)C1 9788989 OESPMYIWHJPTFH-ROUUACIJSA-N 458.584 3.504 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)c1C 9834636 XZWWOTMPUDEPCT-UHFFFAOYSA-N 477.583 3.632 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1 9882661 KXNUHJRSVSDLFB-UHFFFAOYSA-N 480.952 3.889 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1nnc(-c2ccccc2)o1 9958323 VWCVOQNDWGURJE-SFHVURJKSA-N 483.468 3.802 0 40 JHAB O=C(COC(=O)c1cc2c(s1)CCCCC2)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9961190 RJGDZFTYUBAIAO-UHFFFAOYSA-N 462.593 3.597 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 10278725 PDWSIIIPLHJKIS-UHFFFAOYSA-N 487.710 3.913 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cccs1 12180604 XXOVWXXNNBCJTF-UHFFFAOYSA-N 452.554 3.830 0 40 JHAB CN(C)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2ccc(Br)cc2s1 12226775 YVOKBCQBXHPUPJ-QGZVFWFLSA-N 462.369 3.793 0 40 JHAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)[C@H]3CCCO3)c2)c1 12521219 NFVUQISRTIWDCA-IFXJQAMLSA-N 467.385 3.856 0 40 JHAB Cc1sc2ncnc(OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)c2c1C 12533006 BLUVGYFHNDXUJP-UHFFFAOYSA-N 460.581 3.500 0 40 JHAB CCc1ccc(Nc2nnc(SCC(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)s2)cc1 12609270 WTDDZNBLAVCJFN-NRFANRHFSA-N 483.663 3.953 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc1 12768935 GMPQILPCMKMGAD-QHCPKHFHSA-N 455.555 3.968 0 40 JHAB Cc1c(C)c2c(OCC(=O)NC[C@H](O)c3ccccc3)cc3c(c2oc1=O)CCC(C)(C)O3 12886759 XSVFTXATTVTBKY-IBGZPJMESA-N 451.519 3.742 0 40 JHAB biogenic COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)Nc1ccc2oc(=O)ccc2c1 12899879 FKGSKCSAEPHOSX-NFBKMPQASA-N 466.515 3.797 0 40 JHAB biogenic CCCCN(Cn1nc(-c2cccc(Br)c2)oc1=S)[C@H]1CCS(=O)(=O)C1 12935572 KUWLJPFHYRWKAI-HNNXBMFYSA-N 460.419 3.882 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1ccccc1Br 13010248 IKQDRJVNFZDEFS-UHFFFAOYSA-N 456.296 3.732 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1 13031125 WKKVFEMGGLGLTH-AREMUKBSSA-N 486.576 3.772 0 40 JHAB CCc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13039259 WBNCEWAIVFCJFL-INIZCTEOSA-N 469.529 3.601 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 13041586 IARLDYDUUCUGQJ-HXUWFJFHSA-N 471.623 3.529 0 40 JHAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1N=C(c2cccs2)C[C@H]1c1cccs1 13117135 HVGFOSHQEHYABC-INIZCTEOSA-N 468.589 3.961 0 40 JHAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1C 13502961 IBUUWSNXBKBWLH-DEOSSOPVSA-N 497.617 3.693 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNC(=O)c1cccs1 13506476 ZYXCUWPETJEOTM-SQJMNOBHSA-N 497.661 3.984 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 13612764 DHPLKOWHFACWBH-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 13775019 OQLPOEWPSBUXBJ-QFVBLGFASA-N 476.598 3.714 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)s2)cc(OC)c1OC 13944327 CZWKONCQFBVAFR-OAHLLOKOSA-N 468.535 3.645 0 40 JHAB CN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1)S(=O)(=O)c1ccc(F)cc1 14094384 VFWXHDBHEPXDIE-UHFFFAOYSA-N 486.521 3.830 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 14401374 GCTLOXNGGLLPBL-UHFFFAOYSA-N 465.575 3.697 0 40 JHAB Cc1cc(C)c(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)c(C)c1 15987536 WPDMEFWAQAVSRL-UHFFFAOYSA-N 466.542 3.911 0 40 JHAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 16681771 LFJPJSYGPKVIFA-UHFFFAOYSA-N 493.629 3.541 0 40 JHAB CCOc1cc(C(=O)NCc2nnc(S)n2-c2ccccc2OC)cc(OCC)c1OCC 17307088 FOTSVUOBKJYBFW-UHFFFAOYSA-N 472.567 3.691 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 18160400 DUHZBGSZKXVRRW-UHFFFAOYSA-N 499.662 3.797 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCN(C)CC2)cc1 20057725 MRRNOWBMZDVAJA-QHCPKHFHSA-N 485.426 3.773 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20111102 ISMAFIARRRZEBK-RBBKRZOGSA-N 485.650 3.828 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n1 20483044 DTVOYBQRMOEFFH-UHFFFAOYSA-N 487.390 3.835 0 40 JHAB Cc1ccc(NC2=N[C@H](c3ccccc3)N3C(=O)[C@H](CC(=O)Nc4ccccc4)N=C3N2)cc1 20555891 WIWAMQMEVOWLKG-GMAHTHKFSA-N 452.518 3.661 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O 21942560 JMQYPZXSGGEEGK-UHFFFAOYSA-N 497.960 3.912 0 40 JHAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2ccccc2N1 22242423 RIVVRRWTCGSLHA-GOSISDBHSA-N 475.448 3.655 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)nn1-c1ccc(Cl)cc1 22302197 LBVIFKYTUVPSRW-GASCZTMLSA-N 473.986 3.512 0 40 JHAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)n2)C[C@@H](C)O1 22325588 OHDCELVPBDUBSM-IAGOWNOFSA-N 486.619 3.805 0 40 JHAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1 22358822 PSZNFTLVTVJVFA-IAGOWNOFSA-N 454.571 3.959 0 40 JHAB Cc1cc(O)c([C@H](c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1 22698000 QIILCSNVKNNRIJ-MHZLTWQESA-N 485.563 3.751 0 40 JHAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 22739232 YAVMOFMFULLZDG-VIFPVBQESA-N 482.425 3.870 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCc3nc(-c4ccccc4)no3)cc2)c1C 24769365 XIZVEHBVGLOCQQ-UHFFFAOYSA-N 467.507 3.714 0 40 JHAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(c3ncccn3)C[C@@H]12 25184754 JHHAKHRCRNBHDP-RDGATRHJSA-N 458.953 3.790 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(C)c1 28207679 LKFJCIJUQLCXKM-UHFFFAOYSA-N 455.374 3.806 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(F)ccc3F)nc(O)c2C1 33331788 RRQMEBCVYVSLHB-UHFFFAOYSA-N 472.517 3.758 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Br)c2)C1=O)N1CCCCC1 33752271 KIBRZDZZLMBWRG-JYRVWZFOSA-N 459.749 3.857 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(CC)Cc3ccccc3)cc2c1 33936727 GATRJMKVHUYZRO-RDGATRHJSA-N 472.593 3.868 0 40 JHAB COc1cccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(NC(=O)C(C)C)cc34)CC2)c1 36359407 GOTXQNQRXMYJBF-HSZRJFAPSA-N 450.539 3.719 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCOCCc2ccccc2)c1 40156015 DZGTZTYHMXJAAT-UHFFFAOYSA-N 452.576 3.891 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccc(CN3CCCCC3)cc2)CC1 44875163 APZQSOBAWSGASQ-UHFFFAOYSA-N 483.678 3.839 0 40 JHAB CCN(CC)c1ccc(NC(=O)Cn2nc(N3CCSCC3)c3ccccc3c2=O)c(C)c1 56903411 UXDYNQRZTJJRNM-UHFFFAOYSA-N 465.623 3.743 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 57607682 YYHZXOICUDHDKO-JOCHJYFZSA-N 458.566 3.513 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)cc2c1 57615759 RSKAMVWKKCBQNO-DEOSSOPVSA-N 472.593 3.501 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3ccc(F)cc3)c(=O)c21 64817398 YOIVMZCGHRHOAO-UHFFFAOYSA-N 469.517 3.979 0 40 JHAB COCCN(CCOC)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C 84169452 AUNHWUIJHZWHQK-KRWDZBQOSA-N 480.700 3.908 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(CCC(C)C)c2ccccc21 95473507 HBYGWGPPHDFGQR-DEOSSOPVSA-N 456.510 3.518 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1O 100344400 WYNQOIWPYNZQFQ-RIYZIHGNSA-N 468.222 3.632 0 40 JHAB CCCc1nn(-c2nc3ccccc3o2)c(O)c1[C@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O 101983876 AVFGKZYUDZXCSX-QGZVFWFLSA-N 458.474 3.921 0 40 JHAB O=C(Nc1ccccc1F)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 113949116 PPQOAGLICVCMSJ-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C(C)C 223356963 BMKIFACJPLUYIY-LJQANCHMSA-N 473.639 3.554 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 224526791 PMDMIQDSXCHAOT-UHFFFAOYSA-N 469.651 3.918 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1ccccc1F 224847203 VQRNILBOBHPIRE-UHFFFAOYSA-N 461.603 3.674 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225198154 SWHOKQLSKRTMOH-RTBURBONSA-N 494.057 3.601 0 40 JHAB CC(C)c1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 225239454 CIRYPDIAIPEFKS-JOCHJYFZSA-N 480.586 3.962 0 40 JHAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014301 RKMJFKVMBBFZPZ-ROUUACIJSA-N 482.654 3.817 0 40 JHAB COc1cc(C(=O)Nc2cc(Br)c3nc(NN)sc3c2)cc(OC)c1OC 226311079 CDXPZQPOVYHMJA-UHFFFAOYSA-N 453.318 3.623 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OCc3c(C)noc3C)c2)CCN1C(C)=O 257269733 MRDWXMCUEMSSTQ-DEOSSOPVSA-N 463.534 3.925 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 260764728 LQNHKLLLUWWPGG-GJZGRUSLSA-N 454.976 3.698 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261012199 UQJJNBPTNNOUNP-UGKGYDQZSA-N 491.629 3.622 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 261043051 KVVNVXOJDFWDJH-UXHICEINSA-N 491.629 3.541 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCc3ccccc3C2)cc1C 408553035 USWQEBQWTXRWNN-UHFFFAOYSA-N 478.614 3.822 0 40 JHAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2ccc(Br)cc2)cc1 408561136 GSKXAKDFKHZXED-UHFFFAOYSA-N 486.322 3.652 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)CCc2ccccc2)c(Cl)c1 408584680 SXIIKPLWVSRGOL-KRWDZBQOSA-N 453.004 3.791 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)CC1=O 408642680 PLHLQPUEAQJMCY-HHCIFRGWSA-N 496.563 3.759 0 40 JHAB COc1ccc(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 408656107 HIMDYUXSZOCOAA-GYVGSTJSSA-N 490.556 3.888 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3)C(=O)[C@@H]2C1 408675197 ALAANOVEYZHBKT-FCHUYYIVSA-N 470.529 3.582 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(CCc3ccccc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 408733761 QABHZSOXYMKRAD-RPWUZVMVSA-N 475.548 3.948 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2cccc(C)c2)cc1 408921581 AUKBDLTXRSMQJV-UHFFFAOYSA-N 481.593 3.987 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 409392213 QEAMEQADESCFNG-UHFFFAOYSA-N 459.351 3.804 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)ccc1Cl 409412625 YSIUOZVHHYBENE-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB COc1cccc(-c2ccc3c(c2)O[C@H]2CN(C(=O)NCc4ccccc4)C[C@H]2N(C)C3=O)c1 514290000 QVBSDLRCHODLQL-NOZRDPDXSA-N 457.530 3.789 0 40 JHAB biogenic,in-vitro O=C(NCc1nnc2ccc(C(F)(F)F)cn12)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 557114617 ULBXNIKKUXETFV-UHFFFAOYSA-N 470.459 3.622 0 40 JHAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1 590111649 YJOWLFHPOMJMDK-MUUNZHRXSA-N 497.555 3.946 0 40 JHAB Cc1ccc2nc(CNC(=O)c3ccc4c(c3)Cc3cccc(c3)C(=O)NCCOCCO4)[nH]c2c1 643573466 WHSSGKPJTVNKCU-UHFFFAOYSA-N 484.556 3.531 0 40 JHAB O=C(NCc1cc2c(nc1O)CCC2)N(CCc1ccc(Cl)cc1)C[C@H](O)C(F)(F)F 1637069741 MYENXZWCAPIQAG-SFHVURJKSA-N 457.880 3.607 0 40 JHAB Cc1cc(=Nc2ccc(F)cn2)[nH]c(C2CCN([C@@H](C)C(=O)Nc3cc(F)ccc3F)CC2)n1 2037676988 XEVOCRIURZABBL-HNNXBMFYSA-N 470.499 3.969 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NC(=O)Nc2ccc(F)cc2)[nH]1 2332241936 MTFOXMVPMQAHAX-KKSHJYNMSA-N 479.556 3.643 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1 630935 REUIBNSYNQHEIW-UHFFFAOYSA-N 458.923 3.842 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886229 PZPMBBCQSFYOTO-HSZRJFAPSA-N 492.536 3.565 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 914755 FCNVFFLKQAPURH-HXUWFJFHSA-N 456.564 3.523 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(Cc3cccc(OC)c3)c3ccc(OC)cc3c2=O)cc1 2693506 UEQPQNHWWMSCHI-UHFFFAOYSA-N 465.527 3.908 0 40 JHAB O=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)N1CCN(c2ccc(O)cc2)CC1 3218198 HPVDJYXJRSLEOF-UHFFFAOYSA-N 489.956 3.948 0 40 JHAB COc1cc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1 6144472 NOBPOELJIISSGD-HSZRJFAPSA-N 469.505 3.583 0 40 JHAB COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccccc1Cl 8437079 QVMGRWGMCXRVJN-CMKODMSKSA-N 472.847 3.738 0 40 JHAB O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc(Cl)c1 8684570 LNYIHZUWGGYYAE-UHFFFAOYSA-N 464.905 3.783 0 40 JHAB Cc1cc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)ccc1F 8968175 PCXHXIWTLQPXRW-GOSISDBHSA-N 457.545 3.828 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccccc1 9303272 ODOUJMMLONIHKK-DZGCQCFKSA-N 458.613 3.982 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303422 PDMQLMKALKKJHX-HNNXBMFYSA-N 458.613 3.980 0 40 JHAB COc1ccc(C(=O)N2[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N[C@H]3CCCC[C@H]32)cc1 9347764 XZNBNNZMGAOAHN-HBMCJLEFSA-N 455.942 3.629 0 40 JHAB Cc1c(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 9426075 ICUHGUAFLKDXJZ-UHFFFAOYSA-N 469.394 3.604 0 40 JHAB O=C(Nc1ccc(N2CCCCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9462794 DWFAKZBVOAXCMM-UHFFFAOYSA-N 478.014 3.994 0 40 JHAB Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc5c(c4)OCO5)n(Cc4ccccc4)c3nc12 9488717 GPQLHDOYHMSPGC-UHFFFAOYSA-N 466.497 3.665 0 40 JHAB CCCCN1C(SCC(=O)Nc2cc(OC)cc(OC)c2)=NS(=O)(=O)c2ccccc21 9530329 YUEMSOOGMMVLJL-UHFFFAOYSA-N 463.581 3.741 0 40 JHAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 9562425 WISJKZKHTGVINX-UHFFFAOYSA-N 483.409 3.681 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)cc1OC 9585446 RXXKCMAGFGQGRX-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB Cc1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c1 9590924 GFOCRCKRDDYWJB-UHFFFAOYSA-N 452.941 3.956 0 40 JHAB O=C1CCc2cc(-c3csc(NC(=O)[C@H]4CCCN4C(=O)c4cccs4)n3)ccc2N1 9670184 HQSNJHPSRUOZRJ-QGZVFWFLSA-N 452.561 4.000 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 9699522 NVAGHISLQQSDHG-HSZRJFAPSA-N 468.531 3.607 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 9729211 INKNMKBULGNCMM-VGSWGCGISA-N 494.617 3.999 0 40 JHAB CNC(=O)NC(=O)[C@H](OC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl)c1ccccc1 9811999 XJAZONQZLWCKEW-LJQANCHMSA-N 454.914 3.555 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9815849 MCPGSENEFFCQKG-NRFANRHFSA-N 483.569 3.602 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 9862768 ALTRYJABTJLMDG-SANMLTNESA-N 492.601 3.564 0 40 JHAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9959206 ZDPOEDDNCAZSNL-UHFFFAOYSA-N 490.503 3.830 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 10317635 QZRWGTITAPKYKM-UHFFFAOYSA-N 450.727 3.993 0 40 JHAB CCOCCCn1c(S[C@H](C)C(=O)Nc2cc(C)no2)nc2sc(C)c(C)c2c1=O 10996106 SNHDGEPHPCFAGT-CQSZACIVSA-N 450.586 3.917 0 40 JHAB COc1ccc2nc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C(F)(F)F)[nH]c2c1 12525572 GSNKAHHJHASOEG-MRXNPFEDSA-N 450.442 3.970 0 40 JHAB O=C(CNC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12541697 NHLSJDUNXUERTF-UHFFFAOYSA-N 477.464 3.875 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2)cc1 12560582 WFUBHIBLHZBKGN-UHFFFAOYSA-N 455.511 3.646 0 40 JHAB COc1cc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c(OC)cc1Cl 12606078 CXKSIJWJWGMNSJ-JOCHJYFZSA-N 473.957 3.576 0 40 JHAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 12705789 ASIODJIQEPCJAV-QHCPKHFHSA-N 499.596 3.837 0 40 JHAB O=S(=O)(c1ccc(F)cc1F)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12765227 NSQDOWAVHMEYLR-UHFFFAOYSA-N 453.898 3.780 0 40 JHAB COc1cccc(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 12779346 ADDZRDYIJIEPPW-FOIQADDNSA-N 473.576 3.528 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N(C)Cc3ccsc3)nc2c1 12975787 PIRBEAMMDPZUGR-UHFFFAOYSA-N 453.611 3.671 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)n1 13042485 FBWDBFPOLQJEHM-UHFFFAOYSA-N 460.581 3.818 0 40 JHAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 13060421 CEIFMYWSKBPGGR-UHFFFAOYSA-N 464.906 3.569 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494710 JXPFMFLIERIBJR-HSZRJFAPSA-N 488.592 3.848 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508890 PVZVRYOKDJLHAO-MHZLTWQESA-N 485.588 3.894 0 40 JHAB Cc1c(C)c2c(OCC(=O)N[C@@H](C(=O)NCC(C)C)C(C)C)cc3c(c2oc1=O)CCC(C)(C)O3 13548377 LJSOVCBMABTKFD-HSZRJFAPSA-N 486.609 3.805 0 40 JHAB biogenic O=c1c(-c2ccccc2)c(C(F)(F)F)oc2c3c(ccc12)OCN([C@@H]1CCS(=O)(=O)C1)C3 13690306 FOIKXZRSWKJYFE-CQSZACIVSA-N 465.449 3.818 0 40 JHAB biogenic COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 14291896 PUWOOZLFGXVEQO-UHFFFAOYSA-N 478.876 3.641 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OCC 15966527 DLOBINQZRSSOGO-INIZCTEOSA-N 466.625 3.824 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccccc1 15969174 WJHHXTHCLJXEMZ-KYALDGGBSA-N 496.954 3.989 0 40 JHAB biogenic CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 16012402 UPIKDCJCONVHFT-NLJXWPIHSA-N 451.526 3.833 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1 16045437 FYHOYBIMCNWBEE-XMMPIXPASA-N 481.549 3.833 0 40 JHAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)cc4)c3n2)cc1 16847726 VWIMRGMHJKXHEJ-UHFFFAOYSA-N 469.505 3.650 0 40 JHAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cc2ccccc2o1 17369258 YMKQHDAHIYZQBF-IBGZPJMESA-N 497.617 3.935 0 40 JHAB COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1 19222020 VAFAMONLBOOCII-QHCPKHFHSA-N 490.589 3.916 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 19563796 VJQIHDOVOJSWLH-VWLOTQADSA-N 491.640 3.678 0 40 JHAB COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OCc1ccccc1 19889480 XZWXPRZHMPGOLA-UHFFFAOYSA-N 452.576 3.781 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(SC)cc3)CC2)cc1OC 20017903 INCOLYMAMZAPKR-MRXNPFEDSA-N 478.636 3.704 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20038888 WQLLQYVHPCNJMY-HOYKHHGWSA-N 466.559 3.919 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC 20403769 DQHVFHRZBSQXOZ-VGSWGCGISA-N 459.537 3.969 0 40 JHAB Cc1cccc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 20418107 ZNIGBKRCGIDYIM-FQEVSTJZSA-N 469.607 3.716 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20438485 LPLVEOKBZMCNNV-UHFFFAOYSA-N 499.643 3.631 0 40 JHAB aggregator CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1cccc(Cl)c1 20801689 OYMPSBYCNJGZJC-VQTJNVASSA-N 475.376 3.522 0 40 JHAB O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCCC2 21867335 GDNMKAVLNHZWMA-IBGZPJMESA-N 467.653 3.912 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2cccc(F)c2)N2CCN(c3ccccc3F)CC2)c1=O 22697716 FBIVUBNRMWJQSQ-RUZDIDTESA-N 469.532 3.699 0 40 JHAB Cc1cccc(NC(=O)CN2CCN([C@H](C)C(=O)Nc3ccc(Br)cc3)CC2)c1C 22799257 HTEUPSYWYDOYQD-GOSISDBHSA-N 473.415 3.649 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2cccc3ccccc23)CC1 23936452 NPFQRBIADCCSCF-UHFFFAOYSA-N 483.659 3.646 0 40 JHAB CC1(C)NN2C(=NC1=O)SC(NC(=O)c1ccc(Br)cc1)=C2c1ccccc1 28294732 HORGYCHKZJDBTG-UHFFFAOYSA-N 457.353 3.733 0 40 JHAB C[C@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 30548787 MRKYHZQVEWQKGE-KFWWJZLASA-N 469.028 3.959 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCCO4)CC2)cc1C 31774444 AVONTUMYLVJYLN-LJQANCHMSA-N 472.607 3.743 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 32640072 CFCLPPGUNVHERP-RBUKOAKNSA-N 464.012 3.616 0 40 JHAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3ccc(F)cc3)nnc12 33292040 TVLRMUSWANZGQQ-HNNXBMFYSA-N 453.543 3.780 0 40 JHAB COc1cc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc(OC)c1 33331757 BZXNEDMSIZOVLO-UHFFFAOYSA-N 484.553 3.628 0 40 JHAB COc1cccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c1OCC(=O)Nc1ccc(F)cc1 34706265 MZAUQQLRXDJFOW-XDHOZWIPSA-N 493.447 3.947 0 40 JHAB COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)c2nccn2C)cc1 35268850 HBSQDUATISLVKD-JXQFQVJHSA-N 496.633 3.615 0 40 JHAB CCc1cc2c(CSc3nnc([C@@H]4COc5ccccc5O4)n3C)cc(=O)oc2cc1O 36818983 YZXDEOMXCGRMRM-FQEVSTJZSA-N 451.504 3.994 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)C1 40388722 WQOOQOQKYUOCKK-TUAOUCFPSA-N 464.353 3.624 0 40 JHAB Cc1nn2c(nnc3c(=O)n(NC(=O)COc4ccc5ccccc5c4)ccc32)c1-c1ccccc1 40391031 ZHALBKHZZGTFOT-UHFFFAOYSA-N 476.496 3.717 0 40 JHAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C1(c2ccc(OC)cc2)CC1 57730908 GMGJHQNFRVOJKC-GOSISDBHSA-N 453.489 3.824 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc3ccccc3cc2OC)c1 59294096 JAXZPFOZXLBPGU-UHFFFAOYSA-N 492.601 3.514 0 40 JHAB O=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)Nc1ccc2c(c1)CCC2 64590736 KNOHDMIBTWVSPH-UHFFFAOYSA-N 477.571 3.967 0 40 JHAB CCn1cc(C(=O)N[C@H](C)c2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338561 XRFBCZWSDGCVJD-OAQYLSRUSA-N 495.649 3.522 0 40 JHAB O=C(CCNC(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 96585750 SOFWHOHSSHSCRE-QGOAFFKASA-N 492.384 3.966 0 40 JHAB CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 98063921 WZRGFZBZIASXGQ-HGDLERNZSA-N 498.576 3.774 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)CC2=O)cc1 100398646 ZCCFFTOJSXUOFS-WKZKVMAPSA-N 460.530 3.879 0 40 JHAB CSc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 100421531 FOCAUDMYPCPDHA-FQEVSTJZSA-N 462.575 3.584 0 40 JHAB CN1C(=S)S[C@@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2c2ccccc2)C1(C)C 102670601 PFLZKMORWYXNMB-TWFHAPMSSA-N 453.589 3.601 0 40 JHAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC(N)=O)C(=O)O)C2=O)cc1 110708497 DZACIIQLAURPHA-GFWHJHDHSA-N 464.609 3.956 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 222736811 IWCWNJHBQOCQPH-UHFFFAOYSA-N 498.557 3.619 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223068066 HNBHGZWDSFUOCY-RTBURBONSA-N 494.057 3.601 0 40 JHAB Cc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223175911 KOEPLFGINUHSFY-RPBOFIJWSA-N 461.635 3.876 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1cc(Cl)ccc1Cl 223787651 IVWLBVWZLCWCHV-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3C)cc2)cc1OC 223926016 OAUVGPRGHWKGRD-UHFFFAOYSA-N 484.574 3.646 0 40 JHAB O=C(NCCOc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 224027546 LULOXWZOGXNXDX-UHFFFAOYSA-N 457.379 3.977 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 224037466 PFKFGMHIIXLHIY-MRXNPFEDSA-N 463.372 3.698 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1Cl 224153591 MLPVTDBXVXCWOX-UHFFFAOYSA-N 479.042 3.818 0 40 JHAB O=C(NCCOc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224229703 FQQHQOMYMYHTSP-QHCPKHFHSA-N 486.977 3.633 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)cc1 224989763 OLRKWCYXNOHOAB-UHFFFAOYSA-N 495.601 3.756 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225411065 SOAKIUCFDOXDEI-RTBURBONSA-N 456.583 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)C2)cc1 225527081 CDUCNUFVVBBWGB-HXUWFJFHSA-N 471.623 3.507 0 40 JHAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc(C)c1 225644961 SAOWXDUVIVULKO-RPWUZVMVSA-N 463.607 3.839 0 40 JHAB COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1C 225665081 OMDWRQBFIMZXOX-UHFFFAOYSA-N 466.357 3.945 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)ccc21 225736344 UMSNZRHVLNKYPK-UHFFFAOYSA-N 478.983 3.997 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H](c3nccnc3-c3cncn3C)C2)ccn1 257220751 DLZKLJXAPXBYJN-OAQYLSRUSA-N 468.561 3.891 0 40 JHAB COc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)cc1 257294763 QVPYNFIDCSTNNA-LJQANCHMSA-N 456.506 3.878 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260717126 FJVFTVOTZWZGFG-GOSISDBHSA-N 494.057 3.610 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2 260894904 GGIPMCGNMDVQAA-JOCHJYFZSA-N 457.596 3.750 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1OC 408558418 RNPWLNXKBSOQPU-QFIPXVFZSA-N 482.602 3.617 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)cc1 408558921 UNNWMQLHCVLIEW-UHFFFAOYSA-N 458.511 3.616 0 40 JHAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2ccc(Br)cc2)cc1 408562457 PRTKKVUSRBFVEF-UHFFFAOYSA-N 470.323 3.952 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408584257 NNWMHWUVCOTIKF-FQEVSTJZSA-N 464.587 3.954 0 40 JHAB CCOc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 408613684 XKJVJJPRVQPLSY-UHFFFAOYSA-N 499.976 3.919 0 40 JHAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 408619060 LMVKRXFSZCQBPI-QGZVFWFLSA-N 465.531 3.619 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3)C2)cc1Cl 408622845 NQLCXHSDWCGISS-SFHVURJKSA-N 450.988 3.798 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)Cc2ccccc2)cc1 408636464 QOBGHTTYVDHSEN-UHFFFAOYSA-N 454.548 3.924 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 408654693 GJVDNDHLOOBAAF-SXSPYAJSSA-N 460.530 3.887 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5C)C4)cc3)C(=O)[C@H]2C1 408655372 HAWTVUXAHUQAAQ-COPCDDAFSA-N 458.514 3.799 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O 408665171 OMAQMDSQISFATN-WKOQFBQUSA-N 472.541 3.797 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408666267 PDODPNDBKMGVNL-LPTQZCDUSA-N 466.921 3.978 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1C 408666401 PMFFSDLNKFKEJH-QCWVNVONSA-N 470.525 3.573 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409139963 PJMLZCQDRFTHHU-INIZCTEOSA-N 481.578 3.615 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(=O)OC 409163888 ZBWBDWJMWBLAIK-UDWIEESQSA-N 484.530 3.621 0 40 JHAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 409181586 DAAKYMCEGQFPHT-XDHOZWIPSA-N 456.520 3.950 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C1=O 409232731 PDRMHTNZKVOXMY-LICLKQGHSA-N 473.913 3.676 0 40 JHAB CCOc1ccc2ccccc2c1[C@H]1c2c(n(C)c(=O)n(C)c2=O)N=C2c3ccccc3C(=O)[C@@H]21 409331943 FSXAKKLHPZEEMQ-FGZHOGPDSA-N 465.509 3.715 0 40 JHAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409347733 QQDGBZRWLJOWQO-UHFFFAOYSA-N 463.485 3.978 0 40 JHAB COc1cc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)cc(OC)c1 643584831 UUSBKHOVKAAQRT-UHFFFAOYSA-N 476.573 3.723 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 692046 NREURADLDGJMCO-LJQANCHMSA-N 457.596 3.797 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 952101 LNLLEOOLQRCDTE-UHFFFAOYSA-N 468.300 3.669 0 40 JHAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1 1336021 YUYKXIJAZVFSIW-OAQYLSRUSA-N 462.550 3.818 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 2634857 BRJOJVXEBUGCJN-UHFFFAOYSA-N 470.934 3.887 0 40 JHAB CCc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 2657344 BKOIEASESLDFRW-UHFFFAOYSA-N 472.592 3.590 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1-c1ccc(OCC)cc1 2724079 OOZNGORAILQUIN-UHFFFAOYSA-N 454.552 3.560 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1OC 2970960 MJUBUAXKIRLTRW-UHFFFAOYSA-N 479.558 3.506 0 40 JHAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 3366721 OFAYHDQEHSTFJU-UHFFFAOYSA-N 454.470 3.947 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1cccc(F)c1 3430894 AONQDDBAEFHCNN-UHFFFAOYSA-N 468.934 3.839 0 40 JHAB Cc1ccc(C)c(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 3505111 GWOGZVGITDTBNG-TZMCWYRMSA-N 470.620 3.864 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCC(C)CC3)c(=O)[nH]c2cc1OC 6148921 RIBIPSMJTHYNRS-QHCPKHFHSA-N 466.586 3.858 0 40 JHAB COc1cccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 8729138 UHHOXSUBXVHOLS-UHFFFAOYSA-N 458.967 3.856 0 40 JHAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 8775686 BFBWYNGFJWJDCO-DEOSSOPVSA-N 474.488 3.817 0 40 JHAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8983350 JOMVKHUETLSRQJ-UHFFFAOYSA-N 491.569 3.639 0 40 JHAB Cc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1C 9113361 OSNVABWHHYFIKU-UHFFFAOYSA-N 450.568 3.682 0 40 JHAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCCCN2CCCC2=O)c2sccc23)cc1 9116974 KFELYOLIDQTZGI-UHFFFAOYSA-N 498.634 3.720 0 40 JHAB Cc1cccc(C)c1-n1c(SCC(=O)N2CCCC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 9120783 AKVVVSRRHLIHSL-UHFFFAOYSA-N 499.662 3.516 0 40 JHAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc(N2CCOCC2)cc1 9139714 TXLAYYMLOYVFFK-UHFFFAOYSA-N 460.943 3.869 0 40 JHAB COc1cc(-c2nnc3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n23)cc(OC)c1OC 9189100 JDGVOHYYPGYENI-LZYBPNLTSA-N 464.330 3.698 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)o1 9336618 RZDQCSQWMAUYAW-QGZVFWFLSA-N 453.520 3.972 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 9414157 GKZONAQDWFUHJB-NRFANRHFSA-N 494.573 3.523 0 40 JHAB O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9548792 SLHCKYPSOSXABY-UHFFFAOYSA-N 496.541 3.601 0 40 JHAB CCOc1cc(-c2nnc(NC(=O)c3ccc(S(C)(=O)=O)cc3)o2)cc(OCC)c1OCC 9712774 ZEXVTJXSXDPUHH-UHFFFAOYSA-N 475.523 3.589 0 40 JHAB Cc1ccc(NC(=O)COc2ncnc3sccc23)cc1S(=O)(=O)N1CCCCCC1 9714677 AUKHYXOWVGOZML-UHFFFAOYSA-N 460.581 3.582 0 40 JHAB Cc1nc(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cs1 9766961 SBLOOEBUGBAYQX-UHFFFAOYSA-N 471.604 3.711 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9799614 BUEIWQYEXPAKAM-UHFFFAOYSA-N 457.596 3.524 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccc(-c3nnco3)cc2)c1 9819482 UCUDJUFKOQKRBT-UHFFFAOYSA-N 464.503 3.579 0 40 JHAB COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1 9835151 NVKUPONKGODCCT-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB CCn1c(SCC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)nnc1-c1ccccc1 9867396 IINNXSOPNDFBFU-UHFFFAOYSA-N 456.593 3.652 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccccc2Br)c1 9933668 QSULUWGFEJLGQB-UHFFFAOYSA-N 474.355 3.547 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CC(C)C)c1 9934225 MRPMXALDCBDVJH-OAQYLSRUSA-N 467.522 3.694 0 40 JHAB COc1ccc2cc(C(=O)Nc3ccc(C)cc3)/c(=N/c3ccc(S(N)(=O)=O)cc3)oc2c1 9934535 DZIUMSXWYBOLJJ-PNHLSOANSA-N 463.515 3.882 0 40 JHAB COc1ccccc1N(CC(=O)NCCCc1cccc(C)c1)S(=O)(=O)c1ccccc1 10110667 BFEOCCKVZQKLCM-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(C(C)C)cc2)n2nnnc2N1 10232005 UOOMDLKFRKQVJM-LJQANCHMSA-N 482.338 3.884 0 40 JHAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 10371851 WSNNXPARHIYQLT-CQSZACIVSA-N 472.348 3.701 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(OC)c1OC 12517504 XXNYRKPVCKAADY-OAQYLSRUSA-N 470.547 3.748 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)cc1 12532504 VEQQESOQIXCZEJ-HXUWFJFHSA-N 469.607 3.805 0 40 JHAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 12583852 GZHGUVYXTLGBIS-GFCCVEGCSA-N 450.973 3.871 0 40 JHAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)C[C@@H]3COc4ccccc4O3)o2)cc1 12643105 LUNNASWHDCYKRP-LJQANCHMSA-N 468.579 3.973 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)sc(C(=O)OC)c1C 12755787 KPGLKZYDIFYKIJ-OAHLLOKOSA-N 480.608 3.701 0 40 JHAB Cc1nn([C@H](C)C(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12777404 CKXNKLMMENZDJI-LJQANCHMSA-N 456.612 3.819 0 40 JHAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 12846230 REOGUDVOOJWDGR-IDISGSTGSA-N 495.551 3.898 0 40 JHAB CC(C)n1ncc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cnc21 12977695 YGSIWPPGFODFMX-NSHDSACASA-N 456.355 3.625 0 40 JHAB O=C(c1ccc(Br)cc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 13013063 NUGMJAWPDBZQNV-UHFFFAOYSA-N 487.423 3.584 0 40 JHAB O=C(O)c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 13097832 ZMGXRDPSPPELKT-UHFFFAOYSA-N 459.549 3.902 0 40 JHAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 13117348 LNRUDPSCMBKBKZ-UHFFFAOYSA-N 493.585 3.547 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)cc2c1 13496092 LHCSBGQBBLYVBR-RUZDIDTESA-N 472.593 3.977 0 40 JHAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1C 13502960 IBUUWSNXBKBWLH-XMMPIXPASA-N 497.617 3.693 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13509097 KMPVKLQLPYFNNR-SANMLTNESA-N 489.551 3.724 0 40 JHAB COc1ccc(-c2coc3cc(OCC(=O)NC[C@H](O)c4ccccc4)ccc3c2=O)cc1OC 13550731 NBSNXMWRNXLWLF-QFIPXVFZSA-N 475.497 3.706 0 40 JHAB biogenic COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccc3ccccc3c2)CC1 13565457 NBYPLGFKQBDUQY-UHFFFAOYSA-N 491.569 3.959 0 40 JHAB Cc1csc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)n1 13845097 XLOXPGNZTHYPJU-UHFFFAOYSA-N 450.977 3.536 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1C(=O)N1CCOCC1 15319281 GOTHLBIZTQYWGH-XDHUDOTRSA-N 485.631 3.588 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C)cc1OC 20005289 VQPFLNCBKWFGBD-OAQYLSRUSA-N 468.575 3.849 0 40 JHAB Sc1nnc(-c2ccc(COc3ccc(Br)cc3)o2)n1CCCN1CCOCC1 20028571 UOMRGJODNDBXRG-UHFFFAOYSA-N 479.400 3.891 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20456924 XBKOTYRIEBMWCG-UHFFFAOYSA-N 475.998 3.647 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccccc2OC)cc1 20490551 ILHMVOZEHUIUPK-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c(Cl)c1 22512133 LVKRUSOIDHELAF-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB CCCCN1C(=O)CC[C@H](C(=O)NC2CCN(C(=O)c3ccoc3)CC2)[C@H]1c1ccccc1OC 22900916 DKIXHZFKLMUYTP-WIOPSUGQSA-N 481.593 3.789 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 24032654 XVXNHIQFQSUZKR-UHFFFAOYSA-N 480.568 3.587 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 30918237 OYFMFVRFGVVWCH-OAHLLOKOSA-N 450.944 3.556 0 40 JHAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@H](O)COc2cc(Cl)ccc2Cl)C1=O 32855888 CUVAMUGIEOYQOV-OYHNWAKOSA-N 465.333 3.525 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCc3nc4ccccc4c(=O)n3Cc3ccco3)CC2=O)cc1F 32903543 DTSDEXQRVNECQR-QGZVFWFLSA-N 475.476 3.582 0 40 JHAB O=C(Cc1ccccc1-c1nn2c(CC(=O)NC3CCCCC3)nnc2s1)NC1CCCCC1 41127058 UPYIAERYGXFLEI-UHFFFAOYSA-N 480.638 3.836 0 40 JHAB Cc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N2CCCC2)o1 58218933 GWMUQFPDEBDRGS-QHCPKHFHSA-N 473.639 3.559 0 40 JHAB CC(C)(C)NC(=O)CN1CCN(CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)CC1 96930950 SQZPBTPJICFWQL-UHFFFAOYSA-N 458.990 3.603 0 40 JHAB O=C(Nc1ccccc1)C1CCN([C@@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1 101490907 QUPXITLHPPNDFJ-LJQANCHMSA-N 459.518 3.984 0 40 JHAB CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(C(=O)OC)cc3)[C@H]2C1=O 102722371 PHYDEOSRZXMINB-WXFUMESZSA-N 472.497 3.923 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222966314 XGSMWISZWBXIPY-IBGZPJMESA-N 494.057 3.748 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)CCCC2 222983217 QJYWTRRYYKAHEA-QGZVFWFLSA-N 476.042 3.646 0 40 JHAB C[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)CCC2 223222404 MINFRIHTRJMTRN-HJPURHCSSA-N 456.608 3.877 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2)cc1 223718337 VEIFTPDFFJEIIW-UHFFFAOYSA-N 458.967 3.903 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl 224088678 QREMKNFNIQMCQL-IBGZPJMESA-N 494.057 3.604 0 40 JHAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224494150 SBAJPFLUWFOWHP-HSZRJFAPSA-N 452.532 3.736 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224529206 MUVIMNSBNHLJCC-DEOSSOPVSA-N 487.666 3.649 0 40 JHAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)ccc1NS(C)(=O)=O 225415033 IBLMUEOSLFPHCW-WOJBJXKFSA-N 458.565 3.540 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc21 225725485 JUZYSGFPXWMVDZ-UHFFFAOYSA-N 471.560 3.797 0 40 JHAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(C)ccc1C)S(C)(=O)=O 225769083 FKTSFEWSMNBYES-JOCHJYFZSA-N 458.624 3.713 0 40 JHAB COc1cccc(-c2noc(CNC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1 225823066 RFMPFCRIUCSDGG-UHFFFAOYSA-N 451.552 3.858 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)Cc1ccc(Cl)c(Cl)c1 226063413 DDKXYMZLYZFFFV-UHFFFAOYSA-N 498.432 3.559 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 226402617 DLUITBVSGBNKDB-UFRRYBOJSA-N 458.514 3.655 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 229638381 ASURZQRPSMSXKP-KIHHCIJBSA-N 453.473 3.980 0 40 JHAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CN(C)Cc1cccnc1 257227895 FRKSLOVXELIJDK-NLMMERCGSA-N 460.622 3.515 0 40 JHAB COc1ccc(C)cc1NC(=O)CN1CCC2(CC1)CN(S(=O)(=O)CC(C)C)CC(C)(C)C2 257238326 HKLKEUCWYQXVQN-UHFFFAOYSA-N 479.687 3.742 0 40 JHAB COc1cc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)ccc1OCc1ccccn1 257313812 UUFQXAVNOYOAEF-FQEVSTJZSA-N 472.545 3.648 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC)c1ccc(OC)c(OC)c1 260796080 PBCJXLSPBREANJ-UXHICEINSA-N 464.584 3.525 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)S(C)(=O)=O)cc1 260800719 VMKLJGYROSJELP-NRFANRHFSA-N 460.596 3.968 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)N[C@H](C)c1ccc3c(c1)OCCO3)CN2S(=O)(=O)c1ccccc1 260836429 PJXUAHBBOSCUJA-CJAUYULYSA-N 494.569 3.600 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCC3)c(Cl)c2)cc1 408620888 KDFJHOAQSGRNFX-UHFFFAOYSA-N 452.960 3.977 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1 408647764 XKLNUACPLJGWID-YUXAGFNASA-N 458.514 3.718 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 408669899 PMFXPJHPMKQGJI-KRWDZBQOSA-N 472.925 3.832 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 409150535 CPHSDDVASGCGNS-INIZCTEOSA-N 485.585 3.640 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 409314453 KQGXXJSJWWFOMI-UHFFFAOYSA-N 451.548 3.904 0 40 JHAB Cc1nn(C(F)F)cc1S(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643550914 JRZLPHXIZUVKNM-QUCCMNQESA-N 496.580 3.833 0 40 JHAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)CCCCN)Cc2ccccc21 643557008 TZZYFAFFCRPRBA-UHFFFAOYSA-N 454.590 3.542 0 40 JHAB Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 862886 XZJKXVMMANRQPT-ZETCQYMHSA-N 479.322 3.897 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913757 JSXGXIQJCJCLJN-UHFFFAOYSA-N 492.553 3.965 0 40 JHAB Cc1cc(C)nc(SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2C)n1 1407573 VBKLRNNDQSJOGX-UHFFFAOYSA-N 478.574 3.890 0 40 JHAB O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cnn1-c1ccccc1 1431591 RGWQVUANTIFHIN-UHFFFAOYSA-N 480.977 3.550 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2064124 UVNCATTWAGSTIZ-QCHPHUCNSA-N 492.000 3.943 0 40 JHAB CC1=CC(C)(C)N2C(=O)C(=O)c3cc(O[C@@]4(O)C(=O)N5c6c(cc(O)cc64)C(C)=CC5(C)C)cc1c32 2101695 AMMKMTHVIJHMLU-MUUNZHRXSA-N 486.524 3.883 0 40 JHAB biogenic Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)c2cc1Cl 2340785 PIQJDUMPZGLQCE-UHFFFAOYSA-N 470.894 3.598 0 40 JHAB Cc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3348064 SCZLPBOKAOIMAH-IBGZPJMESA-N 458.609 3.764 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1OC 3506041 NSSMSEUPZVJFIX-UHFFFAOYSA-N 475.574 3.798 0 40 JHAB COc1ccccc1N(CC(=O)NCc1cccc(Cl)c1)S(=O)(=O)c1ccc(F)cc1 3547146 SYPJQQVCKKKAIN-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@]1(C)OC)OCO3 5663560 LZOPSNNPWYXREB-ZFGGDYGUSA-N 460.479 3.507 0 40 JHAB biogenic,in-vitro CCn1c(CSc2nnc(N3CCCCC3)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 8706418 KQJWLGAMRKFTAI-UHFFFAOYSA-N 489.671 3.516 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 8825131 OGHMMPOGIUAULR-UHFFFAOYSA-N 467.485 3.813 0 40 JHAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccc(-c3nnc4n3CCCCC4)c1)C2=O 8862293 UATLKOUJMMIVPW-WGDIFIGCSA-N 478.597 3.747 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8881886 ZWHUPGFOGKFMSS-UHFFFAOYSA-N 483.546 3.620 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccco4)cc3)CC2)c1 8903449 BZZAYBWLMKCYFQ-MDZDMXLPSA-N 461.518 3.911 0 40 JHAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc3c(c2)OCO3)CC1 8904524 IHIDBSYGKVQKRB-UHFFFAOYSA-N 488.997 3.500 0 40 JHAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(C4CCCCC4)C3)cc2)c1 8924038 NSDNUHJJSKNHDF-FQEVSTJZSA-N 479.529 3.822 0 40 JHAB Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 8926331 OFEKSDHYQYWYBQ-UHFFFAOYSA-N 475.730 3.690 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 8979806 CEYQTVVYEPRCEF-GOSISDBHSA-N 494.548 3.642 0 40 JHAB COc1ccccc1N1CCN(C(=O)CNC(=O)c2ccc3noc(-c4ccccc4)c3c2)CC1 8991164 GNXQTFNVAJFWSZ-UHFFFAOYSA-N 470.529 3.582 0 40 JHAB CN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9095286 XEEUXOQTZSMWJK-JOCHJYFZSA-N 476.558 3.702 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccccc3F)CC2)c1 9096881 YOXUAZAAHJGJDO-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB CCOc1ccc(N(C(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 9206747 HJGATDLYARCAGF-UHFFFAOYSA-N 466.515 3.874 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2)cc1 9236865 CWEDICIWEPIHOW-DLBZAZTESA-N 460.357 3.755 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccs2)cc1 9287874 QNDQUXBCPRKNLR-OAQYLSRUSA-N 493.541 3.910 0 40 JHAB COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@]12C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc12 9308445 MWTKIYDEVXKAFV-HSZRJFAPSA-N 485.327 3.594 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)Nc1ncc(Cl)cc1Cl 9373302 UKVYVLZLRYFSMJ-UHFFFAOYSA-N 451.093 3.607 0 40 JHAB O=C(Nc1ccccc1N1CCCC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9415252 MKGIZXNDYDNXNB-UHFFFAOYSA-N 461.543 3.817 0 40 JHAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)C1=O 9451689 MGMXGOQGVTYZBO-CPJLOUKISA-N 466.513 3.527 0 40 JHAB COc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1OC 9460788 JVGQFAUXNHWRSI-FQEVSTJZSA-N 461.580 3.568 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)NCc1ccc(Cl)cc1 9493785 KIXPXRQVNHAESE-UHFFFAOYSA-N 450.951 3.902 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C 9514300 QTJPEAARFLWSIR-UHFFFAOYSA-N 491.561 3.518 0 40 JHAB COc1ccc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)o2)cc1OC 9585945 YYGPNTWHBVTHHT-UHFFFAOYSA-N 451.512 3.865 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)CC2=O)c1 9614744 UCFXZQCPPRJBTH-SFHVURJKSA-N 489.528 3.956 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@@H](c2ccco2)N2CCCC2)nn1-c1ccccc1C(F)(F)F 9818821 KKBBCYVNPFSIDQ-SFHVURJKSA-N 460.456 3.720 0 40 JHAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)N1CCc2ccccc2C1 9831304 QSOHAEJUVLYOHF-UHFFFAOYSA-N 481.531 3.749 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)Cn3nnc(-c4ccc(F)cc4)n3)cc2)cc1 9867021 BPZCBOLCTXDINT-UHFFFAOYSA-N 460.469 3.769 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)Cc2ccccc2)c1 9907882 VZBZCUAEYOGRKQ-UHFFFAOYSA-N 457.530 3.617 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3CN(C)C)cc2)cc1 9917434 GDYPONWPODSXMT-UHFFFAOYSA-N 467.591 3.878 0 40 JHAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1 9933882 MSILTAHCWQROOS-RUZDIDTESA-N 471.642 3.712 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(C)=O)c3)C2)cc1Cl 9974695 HNFQBMJKGNWYQC-MRXNPFEDSA-N 450.944 3.591 0 40 JHAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1Cl 9986717 TTZXREHCXCUALM-UHFFFAOYSA-N 478.896 3.594 0 40 JHAB CCc1ccccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccccc1 10111128 VKEMQUJEPIZRLA-UHFFFAOYSA-N 457.640 3.827 0 40 JHAB Cc1nc(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)n(CC(C)C)c1C 11304992 RUBNUKZQQKAVIW-KRWDZBQOSA-N 455.671 3.525 0 40 JHAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)cc1 11665809 ZLVYDJPKAGZKBF-UHFFFAOYSA-N 467.455 3.500 0 40 JHAB O=C(COc1ccc(-c2cc3cc(Br)ccc3oc2=O)cc1)N1CCC[C@H]1CO 12391914 LFHIJGQTMPHVPF-KRWDZBQOSA-N 458.308 3.585 0 40 JHAB COC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C(F)(F)F)c1 12415193 KVMIXNIWYQMJSM-UHFFFAOYSA-N 486.493 3.966 0 40 JHAB C[C@H]1CCC[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)[C@@H]1C 12545506 KRTUUZUIVXUORP-ROKPMTFOSA-N 455.624 3.752 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c1 12812624 BPNMYANBGLTSJA-SFHVURJKSA-N 474.633 3.850 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 12900617 XOWLMCFETZRLCN-IBGZPJMESA-N 458.356 3.734 0 40 JHAB Cc1cc(Br)c(NC(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)c(Br)c1 12922667 BDCMDEZVNKWKML-INIZCTEOSA-N 499.203 3.832 0 40 JHAB COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 13096743 NXAPMBHHVLLODH-HZPDHXFCSA-N 485.558 3.996 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)ccc21 13121130 KOTMSDCUHJEPBV-UHFFFAOYSA-N 490.560 3.931 0 40 JHAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)csc2C1 13522877 PYMLPGZCXZPDBJ-LBPRGKRZSA-N 471.000 3.572 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)CC1 13676790 ZWOKTGOFZGMVAE-UHFFFAOYSA-N 493.629 3.932 0 40 JHAB Cc1cc(C(=O)CCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)s1 14183344 QJNPPDVBQRYVDD-UHFFFAOYSA-N 461.543 3.855 0 40 JHAB CS(=O)(=O)NC1(CNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCCCC1 14249105 KDZMJVMJBJOMAO-OAQYLSRUSA-N 492.041 3.570 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 15012375 BYDYEKPFCFGLSH-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1 16246384 HHZGOOHMWONHBA-AWEZNQCLSA-N 451.928 3.561 0 40 JHAB Cc1cc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1Br 19920482 BCCSOUIEAJLXBX-UHFFFAOYSA-N 461.356 3.518 0 40 JHAB CCc1ccc(OCCOC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 19938644 KKKQZAIYKRXHMH-JOCHJYFZSA-N 452.517 3.846 0 40 JHAB COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007112 VGJVKPXNPSDPCA-HXUWFJFHSA-N 454.548 3.541 0 40 JHAB Cc1ccc(CN2C(=O)[C@]3(c4ccccc42)N(c2cc(C)cc(C)c2)C(=O)CS3(=O)=O)cc1 20577273 YDVXIHLXCRJALF-AREMUKBSSA-N 460.555 3.773 0 40 JHAB O=C(c1cc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 21203949 OWJLNCZZRSQWLK-UHFFFAOYSA-N 471.888 3.987 0 40 JHAB CCOc1cc(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1OC 22216894 VNSGZUVXCRNRAF-UHFFFAOYSA-N 450.285 3.855 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N(CC)CC)cc1 22248800 MLKDINFQRYRONH-UHFFFAOYSA-N 468.959 3.565 0 40 JHAB CCCn1c(=O)n(CCC(=O)NC[C@H](c2ccccc2OC)N2CCCC2)c2ccccc21 22680484 UGVKEBRRJUGXKN-HSZRJFAPSA-N 450.583 3.565 0 40 JHAB CN1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22795330 VGAZCZAKOMOPGG-INIZCTEOSA-N 474.384 3.856 0 40 JHAB CCn1c(SCC2=C(C(=O)OC)[C@@H](c3ccccc3)NC(=O)N2C2CC2)nnc1C1CC1 22831393 FOMXVPZDZXQOJD-LJQANCHMSA-N 453.568 3.624 0 40 JHAB COC(=O)C1CCN([C@@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852216 WROKGVNKCJAADR-KRWDZBQOSA-N 456.499 3.870 0 40 JHAB COC(=O)c1c(C)nc(C(C)C)nc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 24972185 UTBMRWDHDCULHE-KRWDZBQOSA-N 471.579 3.922 0 40 JHAB O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)NC(=O)NC1CCCC1 25053888 CKUNOISLXQPZKG-UHFFFAOYSA-N 499.662 3.941 0 40 JHAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1 26095673 IFRWKEUUTIWYNS-UHFFFAOYSA-N 463.625 3.624 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 26108908 KWNQEOMTTPPXQX-UHFFFAOYSA-N 471.362 3.903 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cn(-c4ccccc4Br)nn3)n2)o1 28893105 YFQZJDBQWHEKCJ-UHFFFAOYSA-N 487.339 3.635 0 40 JHAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2CCC([C@@H](O)c3ccccc3)CC2)c2ccccc2N1 29481147 MROYAGABODFDDH-OFNKIYASSA-N 461.484 3.738 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC[C@H]2c2nnc3ccccn23)nn1-c1ccccc1C(F)(F)F 31504064 HIHVMBVMIQCNDD-KRWDZBQOSA-N 468.439 3.580 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c1 31517181 OLXNLTJYOYEMLJ-GFCCVEGCSA-N 470.831 3.902 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32639685 BJANRQFFOXJSHR-AEFFLSMTSA-N 452.985 3.632 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)C2=O 32738102 FZDAUGDJQXGIEM-LHSJRXKWSA-N 452.477 3.745 0 40 JHAB O=C(OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@@H]1CCCN(C(=O)c2ccco2)C1 32901738 QBXLNVHYYHSEFL-QGZVFWFLSA-N 475.476 3.713 0 40 JHAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccc(Cl)cc4)c3N)c(C)o2)cc(OC)c1OC 33169939 ZISSBOISDMVCQI-UHFFFAOYSA-N 498.927 3.804 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3c[nH]c4ccccc34)C2=O)cc1OC 33574597 YQCXPCZORUKQIK-CIAFOILYSA-N 465.531 3.580 0 40 JHAB O=C(CSc1nc2ccccc2o1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 35212078 QOUADZQUDBMZJD-BOPFTXTBSA-N 457.508 3.912 0 40 JHAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCC2CCCC2)CC1 40160392 PSRYOBDPPMDHEH-UHFFFAOYSA-N 462.660 3.522 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1 57486008 HZTOQAGTDMDWGH-UHFFFAOYSA-N 455.923 3.574 0 40 JHAB COc1ccccc1N1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)CC1 57486626 LVBBTELVYHYVLZ-UHFFFAOYSA-N 461.497 3.702 0 40 JHAB CCn1c(=O)c2ccccc2n2c(Cn3nc(-c4cccs4)c4ccccc4c3=O)nnc12 58723324 HERZTYFTXFIJTD-UHFFFAOYSA-N 454.515 3.551 0 40 JHAB CCOc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 58883771 WLNPGLUHGVQGRS-UHFFFAOYSA-N 498.601 3.975 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1 71326781 ZWXSUAVUCGDCPN-IBGZPJMESA-N 477.464 3.943 0 40 JHAB Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCC[C@@H](c3nnc(-c4ccccc4F)s3)C1)CS2 77197933 GRGSJFJNSGIXCH-HZPDHXFCSA-N 485.610 3.961 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1 89473879 XEGXIAQLUDOVGX-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)NC(=O)c2ccccc2OCc2cn3cc(C)ccc3n2)c1 89668952 QDVUWWFUADXHSN-UHFFFAOYSA-N 463.515 3.543 0 40 JHAB CN(CC(=O)N1CCOCC1)CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 96875370 MRDMDGFTLLWRDU-BFMVMMETSA-N 498.674 3.723 0 40 JHAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC 101143021 YJAKPLZWVGSHMP-QFIPXVFZSA-N 459.506 3.658 0 40 JHAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101420932 IYQGKCNIQYSHMS-NHUSPQTBSA-N 465.347 3.806 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2cccnc2)[C@H]1C(=O)OCc1ccccc1 103472785 LRYVBAYFBKDOPU-RBOWJBJUSA-N 473.525 3.608 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1 169125803 HMAPMFMCWAQTRG-FQEVSTJZSA-N 475.520 3.821 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O)N1CCOCC1 214274022 KGQYYFGNXMXVGE-DEDYPNTBSA-N 472.950 3.814 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 222537634 IVVYRYKFLJPTRH-DOTOQJQBSA-N 466.987 3.635 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223586557 WYNIXONYODAZRB-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccccc1Br 223593266 QALIVGQPKTYYKY-UHFFFAOYSA-N 477.380 3.564 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3)CC2)s1)c1ccc(Cl)cc1Cl 223839788 ZMLRLXFPWZGFJV-UHFFFAOYSA-N 498.417 3.608 0 40 JHAB CCCOc1ccccc1CCCNC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223929044 OHUKUJQTRXXRHE-UHFFFAOYSA-N 462.612 3.779 0 40 JHAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323475 IBIBMTIGJAFYFM-RUZDIDTESA-N 482.602 3.977 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224788297 PGIJRTPURRLCJM-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224796673 XWPMRDNWGRMNEX-QFIPXVFZSA-N 482.021 3.936 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225178844 QOHRRZFDHPTOMW-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)ccnc12 257212229 CCLAOJJEVXYEJW-QHCPKHFHSA-N 483.576 3.624 0 40 JHAB Clc1cccc(Oc2nccnc2[C@@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)c1 257220492 DLAZYNXEELVJCF-GOSISDBHSA-N 466.973 3.929 0 40 JHAB Cc1ccc2ncnc(NCCC(=O)N3CCC[C@H]3c3nc(Cc4ccc(F)cc4)n[nH]3)c2c1 257262941 LNSFPVKVZSJNLT-NRFANRHFSA-N 459.529 3.952 0 40 JHAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 257273224 NFSVTWZTWIGVCY-ZCYQVOJMSA-N 455.643 3.806 0 40 JHAB NC(=O)CC1(COc2ccccc2)CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 257293909 QRRGQEKFAHEEKK-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB CN1C(=O)C2(CCN(Cc3ccnc(N4CCCCC4)n3)CC2)C[C@H]1Cc1cccc(F)c1 257337883 YUWQODHUWKOBFA-HSZRJFAPSA-N 451.590 3.662 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260893665 MHBFBIRDOMFZJP-OAQYLSRUSA-N 487.666 3.513 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261002475 RYUALMFDNJZCER-QPPBQGQZSA-N 487.666 3.792 0 40 JHAB O=C(c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12)N1CCN(c2ccncc2)CC1 306144452 ZFRAGLAXTKMVHF-UHFFFAOYSA-N 463.545 3.604 0 40 JHAB COC[C@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 408621109 OCZXAOJDIHKJLG-ZDUSSCGKSA-N 464.893 3.705 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 408660277 NIQQPAFZIRCLAZ-QZTJIDSGSA-N 452.894 3.900 0 40 JHAB COCCCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 409234689 XFIKBYZOLSCNGM-YRNVUSSQSA-N 498.136 3.832 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2cccc(Cl)c2)cc1 409336849 VAAGNKIBCABJDG-UHFFFAOYSA-N 453.004 3.771 0 40 JHAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)c1 409355422 BWWQLJMIDYLIJJ-AWEZNQCLSA-N 466.592 3.955 0 40 JHAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCc2nnc(C(C)C)o2)Cc2ccc(F)cc21 643558948 XQUDIOXEZXZFDG-UHFFFAOYSA-N 473.593 3.761 0 40 JHAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cncnc2C)Cc2ccccc21 643587954 RJNMYJMWMKCQNV-UHFFFAOYSA-N 457.578 3.686 0 40 JHAB Cc1cccc2cc(CN(C3CCCC3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12 913615 TWUHTDORAYBVOM-UHFFFAOYSA-N 454.577 3.975 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 917892 QAHHJJMLEVKVKE-UHFFFAOYSA-N 464.543 3.936 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1C 982795 WMRUZXKDEJDAAI-UHFFFAOYSA-N 479.602 3.681 0 40 JHAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1ccccc1 1786950 HFGXHQKOJOFFOH-PMACEKPBSA-N 467.861 3.814 0 40 JHAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1OC 2100791 ZFZPWHYOOFMYHL-BKMJKUGQSA-N 491.588 3.685 0 40 JHAB biogenic CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3 2637163 JWUMGMHJPULYEK-UHFFFAOYSA-N 464.410 3.927 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1C 2658248 KJQSWDQVDFUSOV-UHFFFAOYSA-N 493.947 3.869 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1 3383367 QQLRFGIJGXDHBV-KRWDZBQOSA-N 451.548 3.680 0 40 JHAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 4522146 MKBWSKAVMHFVBD-HJPURHCSSA-N 495.605 3.677 0 40 JHAB CCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2 6499318 WFXNGMUXQURSKY-UHFFFAOYSA-N 464.566 3.525 0 40 JHAB aggregator Cc1ccc(OCC(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)cc1 8606905 NBOOZFLKZPKQJJ-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)CC2)cc1 9126156 ZSDNXFURTWQFEQ-UHFFFAOYSA-N 481.549 3.792 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2Cc2ccco2)c1 9126416 GZUJDKHAOHQBNA-UHFFFAOYSA-N 459.531 3.972 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1Cl 9182964 ISQMAILEXKGTGY-HOTGVXAUSA-N 494.997 3.811 0 40 JHAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 9263214 IGEBTQREVLWJMP-OAQYLSRUSA-N 492.605 3.963 0 40 JHAB O=C(Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 9466443 CLAZZHZLJYDJCD-UHFFFAOYSA-N 470.522 3.820 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1 9585244 XKXUCYDKUVPSQI-UHFFFAOYSA-N 459.549 3.740 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1S(=O)(=O)N1CCCCC1 9588960 PNZCCZGUAKVRSK-UHFFFAOYSA-N 485.635 3.696 0 40 JHAB COCCNC(=S)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1 9612397 TUULUCYRCISUMN-UHFFFAOYSA-N 469.032 3.674 0 40 JHAB CCN(c1ccc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1)S(C)(=O)=O 9814335 BRCXEYRYAKJXEY-UHFFFAOYSA-N 456.593 3.906 0 40 JHAB CC[C@H](C)c1ccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 9884042 JRFSLWMTLMICMU-YPBQGGFRSA-N 457.571 3.819 0 40 JHAB Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2CC(=O)N1C[C@H](C)C[C@@H](C)C1 9937398 BVJVWCJUMIPJIR-ZIAGYGMSSA-N 459.999 3.989 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC(=O)NC3CCCC3)nnc2-c2ccccc2)cc1 9963896 GUVJYSLUQZRUFU-UHFFFAOYSA-N 451.552 3.803 0 40 JHAB COc1cccc(NC(=O)CN(C)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)c1 10168137 XXZMLQKBUWVTHP-QHCPKHFHSA-N 459.502 3.690 0 40 JHAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)ccc21 10691428 XXAQALQBHRKOPW-HXUWFJFHSA-N 452.514 3.753 0 40 JHAB O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)Nc1ccc(Cl)cc1C(F)(F)F 10833891 WDJSEQGBGFUVDJ-CYBMUJFWSA-N 450.866 3.580 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)sc2c1CC[C@@H](C)C2 11905509 ZIHLRHSODRSFEA-GFCCVEGCSA-N 461.609 3.743 0 40 JHAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CCCOc2cc(C)ccc2C)cc1 11990939 RXZJKWIWEVEPGP-UHFFFAOYSA-N 461.584 3.889 0 40 JHAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccc(OCc2ccccc2)cc1 12595736 ULWLEEKAOBOCAB-UHFFFAOYSA-N 450.510 3.948 0 40 JHAB CN1CCN(S(=O)(=O)c2ccc(SCCCC(=O)c3ccc(Br)cc3)nc2)CC1 12609922 TYLNEKQLDWKTDN-UHFFFAOYSA-N 498.468 3.535 0 40 JHAB Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)C(=O)NC2CCCC2)c2cccnc2)o1 12641046 GMUSUBVEZMKZHX-QHCPKHFHSA-N 478.524 3.572 0 40 JHAB CCc1ccccc1NC(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)NC1CCCC1 12641468 YXDGJPSVKNDJGQ-UHFFFAOYSA-N 464.595 3.692 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12694959 MXTXPWRODKTYAH-UHFFFAOYSA-N 486.619 3.560 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc(-c4ccccc4)cs3)C2)cc1 12793641 XUDZOJAUAPSVBZ-KRWDZBQOSA-N 457.577 3.858 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)N3CCC[C@H]3C(=O)Nc3nc4ccccc4s3)cc2C1=O 12893910 XUTVWPVGJQSRKI-IBGZPJMESA-N 476.558 3.936 0 40 JHAB C[C@H](Oc1ccc(F)cc1)c1nn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=S)o1 13073123 HRLXHRBGJLFQON-KRWDZBQOSA-N 492.598 3.590 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNC(=O)c1cccs1 13506478 ZYXCUWPETJEOTM-PXDATVDWSA-N 497.661 3.984 0 40 JHAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507320 GUUZMXDUZLUOKW-HSZRJFAPSA-N 480.952 3.891 0 40 JHAB Cc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 13613880 OZSXZWUHWHQYRQ-UHFFFAOYSA-N 461.603 3.712 0 40 JHAB CCOCCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 13770304 SGWMXQBUSVJXAY-UHFFFAOYSA-N 457.600 3.766 0 40 JHAB CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 13856729 TTYWBDMNNLUUGM-QGZVFWFLSA-N 456.926 3.557 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)sc2ccccc12 14022263 CRGMCVOXMODVCP-UHFFFAOYSA-N 472.588 3.518 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 14153764 STPXIWFZOZXECE-UHFFFAOYSA-N 487.603 3.770 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4Cl)cc3)nn12 14269138 FLRNROFWIHXEPM-UHFFFAOYSA-N 456.984 3.873 0 40 JHAB COc1ccc([C@@H]2C(=O)N(c3ccc(OC)cc3OC)CC(=O)N2c2ccc(OC)cc2)cc1 15413027 WGPMYNGWVCIWGL-RUZDIDTESA-N 462.502 3.842 0 40 JHAB COc1ccc(Cc2nn3c(SCC(=O)Nc4cc(Cl)ccc4C)nnc3nc2O)cc1 15882087 QPYCWBUMXXBMSX-UHFFFAOYSA-N 470.942 3.517 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(Cl)cc2)cc1 16639012 IBIJWTCSXSQNFB-UHFFFAOYSA-N 452.960 3.946 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)n1C 18329908 ZUDITELYMIEVHQ-UHFFFAOYSA-N 468.579 3.875 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 19937877 ZONUJRYWLPZUIC-SFHVURJKSA-N 454.548 3.777 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 20016197 HYAWRUGPTHKQEE-NSHDSACASA-N 482.967 3.655 0 40 JHAB CCS(=O)(=O)N1c2ccc(C(=O)Nc3ccc(I)cc3)cc2C[C@@H]1C 20449051 YEBMNBXOODIANG-LBPRGKRZSA-N 470.332 3.644 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccc(F)cc2)cc1 21176477 VYSQDKRDXXEFCR-HSZRJFAPSA-N 463.509 3.708 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)N1CCN(c2ncccn2)CC1 21848079 BBVZOWPROWJVRF-QGZVFWFLSA-N 465.579 3.531 0 40 JHAB Cc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1F 21884507 HOTAOEHAVOCMLN-UHFFFAOYSA-N 463.538 3.536 0 40 JHAB COC(=O)c1ccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1 21942521 BGTFUMKMBFOKLN-UHFFFAOYSA-N 483.933 3.522 0 40 JHAB C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 22513065 HKZLZUQXLSTIJC-MRXNPFEDSA-N 488.512 3.809 0 40 JHAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCCCCCCCC3)C2)cnn1C 22534501 LAPKCQHTAIBFSK-FQEVSTJZSA-N 452.665 3.919 0 40 JHAB COC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)sc2c1CCC2 22985009 ZAZQNXXAOOKXAT-LLVKDONJSA-N 457.577 3.558 0 40 JHAB O=C(CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc(-c2ccccc2)cc1 23844412 UGXWVAKPIHLVKU-UHFFFAOYSA-N 486.597 3.730 0 40 JHAB O=C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCN(Cc2c(F)cccc2Cl)CC1 24751715 DBWMMTFXGWOOFG-UHFFFAOYSA-N 464.868 3.731 0 40 JHAB Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C 26441395 ZMWLLCPPVQLUPS-UHFFFAOYSA-N 456.612 3.715 0 40 JHAB COc1ccc(N(C[C@@H](O)COc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 30531227 PMBIEWIGZIGHOU-JOCHJYFZSA-N 484.574 3.597 0 40 JHAB CCOc1cc(CNC[C@@H](Cc2ccccc2)N(CC)CC)ccc1O[C@H](C)C(=O)N(C)C 30902911 YAXBBGQWVRKGLH-ZJSXRUAMSA-N 455.643 3.984 0 40 JHAB COc1ccccc1CNC(=O)[C@@H](C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 30914089 IKQNUELSLPHXJB-CQSZACIVSA-N 456.896 3.589 0 40 JHAB COc1ccc(-c2nc3c4ccccc4n(CC(=O)Nc4cc(C)cc(C)c4)c(=O)n3n2)cc1 32911106 WOVANKRDCPTVKD-UHFFFAOYSA-N 453.502 3.975 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 35386522 VTDOPCSLQBLHNI-UHFFFAOYSA-N 473.986 3.550 0 40 JHAB COCCNc1ccc(-c2noc([C@@H]3CCCN3Cc3cc(OC)c(OC)c(OC)c3)n2)cn1 35425230 URXRIEAGAXNDCT-SFHVURJKSA-N 469.542 3.553 0 40 JHAB biogenic,in-vitro Cc1cc(=O)c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nn1-c1ccccc1Cl 39978490 NUCJCMZEUZWQQN-SFHVURJKSA-N 451.910 3.943 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)C1 40388620 LSEYFDCQQXIBMS-LOWVWBTDSA-N 464.353 3.624 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCN(C(=O)C3CC3)CC2)cc1 40488413 AZFZDVISHPGTQU-UHFFFAOYSA-N 469.538 3.681 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1ccc(C)c(F)c1 41089540 OGLUSTCPZUBHOE-UHFFFAOYSA-N 465.437 3.661 0 40 JHAB CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 43990666 XIQGULQOKBERGE-UHFFFAOYSA-N 482.602 3.826 0 40 JHAB COc1ccc2c(c1)NC1(CCN(CCCN3C(=O)c4ccccc4C3=O)CC1)c1cccn1-2 57719420 YXVPTFOAWQELAR-UHFFFAOYSA-N 456.546 3.889 0 40 JHAB COc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985856 GJMDRHBQJOBVJU-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1cc(F)ccc1F 67219420 UCRHCQWMQMMWLP-UHFFFAOYSA-N 482.834 3.783 0 40 JHAB O=C(c1ccccc1F)N1CCC(NS(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1 84497915 UEVQXFSMKMHJPS-UHFFFAOYSA-N 480.508 3.938 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(OC)c2)[C@H](C)C1 95483579 RKJFDYCVQJCMCN-QZTJIDSGSA-N 494.592 3.900 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1Cc1cccnc1)[C@@H]1C(c2ccc(OCc4ccccc4)cc2)=NO[C@H]31 101327740 MWYMJAMWZSSUOF-ZMGQXVQXSA-N 479.536 3.831 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222621850 LCPFHACMFJFYSC-QFIPXVFZSA-N 491.629 3.541 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 223488575 GTKMUYQHNDARKA-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O 223635041 XAVRQMJQPLMUKX-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccc(OCc2ccccc2)cc1 223883824 IKAJBPUWNFJRMQ-UHFFFAOYSA-N 488.993 3.880 0 40 JHAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)c1 224518054 RDMACNMUTCDHBF-XMMPIXPASA-N 482.558 3.745 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224639385 GJURRWLFKWQXNP-IBGZPJMESA-N 494.057 3.683 0 40 JHAB COc1ccc(C)cc1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224766945 ZLNNTNCBNPJWEE-UHFFFAOYSA-N 486.565 3.918 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225221583 IGTWHAWDZNLHQI-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(C(C)(C)C)ccc4O3)s2)cc1 225877636 UHVJBBGGNDKHBZ-LJQANCHMSA-N 486.619 3.977 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CC3)n2)C1 226003888 VUXJBZUQEGVVSV-KDURUIRLSA-N 465.671 3.734 0 40 JHAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245230604 VEZYTAYSYJXCCV-MNGFJMBLSA-N 498.535 3.632 0 40 JHAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cccc(Cl)c4)C[C@@H]13)O2 253396808 FBSGDMZNGWGYIY-FIXSFTCYSA-N 498.023 3.503 0 40 JHAB CCOc1cc(OC)ccc1-c1ccc(C(=O)N(CCO)CCO)c(CCc2ccccc2)c1 257203390 APUNNFQAOJEOCQ-UHFFFAOYSA-N 463.574 3.973 0 40 JHAB CC(C)(C)c1ccc(CN2CC[C@@H]3[C@@H](CCCCN3CC3CCOCC3)C2)c(OCC(N)=O)c1 257332347 XWXMAFFCZQOIGA-WIOPSUGQSA-N 471.686 3.951 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(OC)c2)CC1 408562428 ZXKVTVWEOHOFTO-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)c1 408571409 ASLXFXAVMRHJHS-KPKJPENVSA-N 480.634 3.875 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408581352 SLDYFJIIEYDEBX-KRWDZBQOSA-N 491.931 3.990 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)CCc2ccccc2)C1 408584030 LFPXNAFSJWFKEW-IEBWSBKVSA-N 465.015 3.887 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408660586 USCVTUDDWGKITK-KRWDZBQOSA-N 472.925 3.748 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1 408666479 PTUVIYCEOZDQKE-SXSPYAJSSA-N 458.514 3.663 0 40 JHAB 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)c(C)c1 408674091 YINQYXCPIBBEQU-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 409100337 VGQUIXIACYTTSB-XDHOZWIPSA-N 472.519 3.786 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cccc(Cl)c1Cl 409138940 KERWRSPQRTYUFD-UHFFFAOYSA-N 496.372 3.921 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)COc2cccc(C(F)(F)F)c2)Cc2ccccc21 643553590 AONGVFIVGDJGMK-UHFFFAOYSA-N 463.500 3.801 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1OC)CC2 643581702 SKRPNIRWJQKAMS-URXFXBBRSA-N 473.658 3.515 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(OCc2ccccc2)cc1 1330638 WSVCOKFVEFEIBZ-UHFFFAOYSA-N 451.486 3.800 0 40 JHAB CCc1c(C)c2ccc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2133256 FXNWWLOBYBKRAG-IVZQSRNASA-N 492.528 3.739 0 40 JHAB biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(S[C@@H](C)C(=O)N5CCOCC5)nnc4c23)CO1 2445871 AGCUMSWCEQBUOK-QKVFXAPYSA-N 493.680 3.642 0 40 JHAB COc1cc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc(OC)c1OC 2768124 LPOYSRJZJYFURC-RGEXLXHISA-N 452.532 3.861 0 40 JHAB O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 2959279 YJUKZNYMAVACEP-SJORKVTESA-N 470.403 3.604 0 40 JHAB O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)N1 2990952 LOARJOQDTDJBOW-ZSOIEALJSA-N 454.651 3.704 0 40 JHAB Cc1ccc(OCc2n[nH]c(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2)cc1 3335717 NDJILXLISWPKJO-KRWDZBQOSA-N 453.568 3.648 0 40 JHAB COc1ccc(CCN(C)C(=O)CSc2nc(COc3ccccc3C)n[nH]2)cc1OC 3422480 OQDGVRRDADGHOB-UHFFFAOYSA-N 456.568 3.503 0 40 JHAB COC(=O)c1ccc(OC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3428035 YUTNHVYUJKMEGK-HXUWFJFHSA-N 495.557 3.505 0 40 JHAB CCc1cc2c(=O)n(CC)c(S[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2s1 3450553 UDTPQTIPAJWTBB-OAHLLOKOSA-N 497.646 3.957 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCC(Cc4ccccc4)CC3)cc2c1 6198004 VUIBDNAYZAQNDM-SANMLTNESA-N 486.620 3.768 0 40 JHAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6300460 GCJUCNFMNBIRGO-UHFFFAOYSA-N 467.591 3.787 0 40 JHAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 8719796 YRAYDNVPRXWLTO-UHFFFAOYSA-N 486.597 3.661 0 40 JHAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1 8831683 BRCJTKDKTUICKH-UHFFFAOYSA-N 451.379 3.789 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302455 MBTNLRBSPYAXDC-UHFFFAOYSA-N 465.004 3.937 0 40 JHAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O 9315429 URZUULZGIHGRSJ-MQNRADLISA-N 462.575 3.772 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9377266 VMMINZFOCZKKRF-NRFANRHFSA-N 488.009 3.978 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)Cc1ccccc1)Cc1ccccc1 9426960 YUFLHQMOOYUCMT-UHFFFAOYSA-N 452.576 3.853 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2)c1 9443935 FJKWHHSSWNALSJ-SFHVURJKSA-N 462.502 3.747 0 40 JHAB C[C@@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9519158 XQIZDBDWBIIDRD-CQSZACIVSA-N 459.953 3.526 0 40 JHAB Cc1ccc(NCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9549116 NUAQFSQAYRLABL-UHFFFAOYSA-N 495.601 3.646 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 9583838 CCAGGBHBZMRDBL-UHFFFAOYSA-N 498.557 3.699 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCCO4)CC2)c(F)c1 9613788 KZDHTGWMCBDPQD-UHFFFAOYSA-N 454.498 3.501 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCOc2ccc(C)cc2)c1 9633927 KNZXSDJQADHLJN-UHFFFAOYSA-N 482.986 3.630 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 9665158 IZGMSNBMXQRLNX-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)c(C)c1 9746272 JKEPNBWLTHFDEA-QFIPXVFZSA-N 485.650 3.917 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)c1 9749416 KVOUBCAGDHYPTC-NRFANRHFSA-N 471.623 3.608 0 40 JHAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)c2ccccc2)CC1 9832033 PNOKXYJUVKYQNL-SANMLTNESA-N 457.574 3.508 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 9913381 WODJBOUUPSFUGG-UHFFFAOYSA-N 493.541 3.777 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1Cl 10336558 JJSCDDBCYPRANP-MRXNPFEDSA-N 471.044 3.861 0 40 JHAB COc1cccc(-c2nc(COC(=O)c3sccc3S(=O)(=O)NC3CC3)cs2)c1OC 10565777 CJRUHBLXPQMMCI-UHFFFAOYSA-N 480.589 3.687 0 40 JHAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)c(C)c1 10603043 LSOWESHYZRQVRL-GOSISDBHSA-N 470.547 3.867 0 40 JHAB CC(C)C[C@@H](NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1nc2ccccc2[nH]1 10961745 QPIXUWKZZMIURE-QGZVFWFLSA-N 469.592 3.692 0 40 JHAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 11904669 DAZBPUQQBKFPMY-UHFFFAOYSA-N 482.889 3.535 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccccc2Cl)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12409446 VQSFNIZXNZMLHQ-SFHVURJKSA-N 491.979 3.947 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 12539596 FAZQRDQTTAYZKP-IBGZPJMESA-N 458.580 3.720 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)[C@H]1CCS(=O)(=O)C1 12644086 CLSXWXVRDJTJDB-IRXDYDNUSA-N 486.615 3.934 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](c1ccccc1F)c1nccn1C 12774846 WUGFDAIOBRKLEA-QFIPXVFZSA-N 470.570 3.562 0 40 JHAB CCOc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCCC1 12902181 PVAFXCLNLIRRIQ-UHFFFAOYSA-N 468.579 3.925 0 40 JHAB Cc1csc(=O)n1CCCC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 12978970 MFFLXZFERQEVTE-UHFFFAOYSA-N 491.679 3.579 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1CCc1cccs1 13015123 ZECQLUVACZQUMZ-RUZDIDTESA-N 479.558 3.788 0 40 JHAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14201389 LUTLCJTVMMIAHV-GOSISDBHSA-N 484.647 3.899 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16013260 WCOYGQCPFOVVDO-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Br)cc1F 16188312 KZUBAWYCOSSVJK-UHFFFAOYSA-N 465.728 3.509 0 40 JHAB CCN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc(Cl)cc1 16678292 RHVIQRRWBCSTIZ-UHFFFAOYSA-N 470.422 3.661 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H](C)O)cc1OC 17049867 PHLYDQYHSANZFD-CHWSQXEVSA-N 477.970 3.567 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 19353083 LNYDJSPKCAAVJP-UHFFFAOYSA-N 499.882 3.758 0 40 JHAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nnc(-c2ccccc2)o1 20035433 PTNGETSVLXDSNS-HNNXBMFYSA-N 459.499 3.968 0 40 JHAB C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@@H]12 20466978 CKWSXWZKXOXGFA-WJLKHZGZSA-N 463.622 3.956 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccccc2OC)cc1 20490549 ILHMVOZEHUIUPK-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3 21244745 FIEJFKJNEIZFJO-AWEZNQCLSA-N 470.620 3.516 0 40 JHAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 21331273 IRNHGCLCIDITHE-ZBFHGGJFSA-N 469.529 3.857 0 40 JHAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3SCc3ccccc3)cc21 23144345 OTWMQLNEWYAKFJ-UHFFFAOYSA-N 484.555 3.590 0 40 JHAB CCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)NCCc2cccs2)cc1OC 23326643 KLCRVJAVZRBEAA-UHFFFAOYSA-N 499.383 3.533 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 24041905 VSYVMTFPXFDENR-UHFFFAOYSA-N 496.614 3.794 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(OCC)c(S(=O)(=O)N(C)C)c2)ccc1OCc1ccncc1 24752549 CJDAJWGYPSMALX-UHFFFAOYSA-N 499.589 3.961 0 40 JHAB O=C(CCSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NC(=O)Nc1ccc2c(c1)OCO2 25059438 JEXHTRSCXNAODP-UHFFFAOYSA-N 487.847 3.961 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@H](C)c3nc(C(C)C)no3)nc2c1 27810267 RPWBKWTVLMNOMZ-UKRRQHHQSA-N 458.540 3.722 0 40 JHAB O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)N1CCOCC1 28293902 RUUPUYRKDLBVFA-OAHLLOKOSA-N 461.802 3.864 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@@H]1CC(=O)N1CCC[C@H]1c1nnc2ccccn12 29078623 RZQWJOQMUVTDMI-GOEBONIOSA-N 461.469 3.915 0 40 JHAB CC[C@]1(C)Cc2nc3sc4c(=O)n(CC(=O)NCCc5ccccc5)cnc4c3cc2CO1 32074344 HKYFNENTWIQPMQ-RUZDIDTESA-N 462.575 3.607 0 40 JHAB COc1ccccc1CN(C)C(=O)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 32868818 ILHWUJIFZRAJLA-UHFFFAOYSA-N 456.589 3.776 0 40 JHAB CCOc1ccc(C(=O)c2ccccc2C(=O)N2CCC(c3nncn3C)CC2)cc1OCC 32914491 HKFJJUUXVAODGV-UHFFFAOYSA-N 462.550 3.863 0 40 JHAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O[C@H](C)CC 33722107 ZMOYETQBZIXQFZ-WPBJZHHJSA-N 487.465 3.643 0 40 JHAB CCOc1cc([C@H](c2c(C)n[nH]c2O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccc(OC)cc1 35171418 MFZDGZWKEHKAPS-UHFFFAOYSA-N 478.505 3.555 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](Cc3ccccc3)N[C@]23C(=O)Nc2ccccc23)cc1 35877481 FFOALPJGGMCZEU-ZKOMGTKCSA-N 469.541 3.870 0 40 JHAB biogenic CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2cccc(Cl)c2)Oc2ccc(Cl)cc21 38752949 LXWGKBOQQASKEG-SFHVURJKSA-N 475.419 3.570 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(Cl)cc1 39963914 FJZBWIXONFZQRP-UHFFFAOYSA-N 476.968 3.862 0 40 JHAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1 40011903 CWRSAQFPXKACRO-UHFFFAOYSA-N 467.787 3.637 0 40 JHAB CCN(C(=O)CN1C(=O)N[C@@H](c2ccc(SC)cc2)C2=C1COC2=O)c1cccc(C)c1 71326804 XWFWIOUDTITPSB-QFIPXVFZSA-N 451.548 3.647 0 40 JHAB CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)cc2)cc1 95959475 FGAYRBJRZDJMJG-URVUXULASA-N 489.619 3.547 0 40 JHAB COc1ncccc1CN(Cc1cccnc1OC)C[C@H]1COCc2nc3ccc(C)cc3n21 96112410 JGTSVMNAJRXPQW-NRFANRHFSA-N 459.550 3.926 0 40 JHAB biogenic,in-vitro COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)NCCc2cccs2)cc2c1OCO2 96336004 MRJTWLMZHJMEHM-GBXCKJPGSA-N 491.521 3.844 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 101164586 APEQLJHGNWINAC-UHFFFAOYSA-N 453.568 3.584 0 40 JHAB CC(C)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 101166556 MASLWBOKCGOADB-OALUTQOASA-N 470.327 3.504 0 40 JHAB CCOc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4C(=O)O)[C@H]3C2=O)c1 102767283 MXEXZYNIEJUBQB-XPWALMASSA-N 458.470 3.835 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223840537 KWCUVQGIDJHYPP-GOSISDBHSA-N 492.041 3.582 0 40 JHAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 223900020 CJTRHCMTXAMQJE-HXUWFJFHSA-N 473.639 3.769 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224306690 AZVXUEDPICGGCN-HXUWFJFHSA-N 491.629 3.561 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224840167 QPAPLMQWFOZHHU-LJQANCHMSA-N 494.057 3.830 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225695397 RBZCJKSYCRWWRV-OAQYLSRUSA-N 487.666 3.560 0 40 JHAB Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C 226053873 MQQBRBOFEPWEII-UHFFFAOYSA-N 467.385 3.833 0 40 JHAB COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C 239302839 FQGDHIAFDYFGJB-KKUQBAQOSA-N 564.683 3.645 0 40 JHAB biogenic O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1)CC2=O)NC1CC1 253399752 JWVAYLXIWKBIFN-HFZOJUHISA-N 473.617 3.771 0 40 JHAB C[C@]1(O)CN(C(=O)c2cccc(OCCN3CCCC3)c2)CC[C@@H]1Oc1cccc(Cl)c1 257242442 ICMFQWXAGTYGKD-ZCYQVOJMSA-N 458.986 3.859 0 40 JHAB COc1cc(Br)cc(C(=O)N(C)[C@@H]2CCCC[C@@H](Oc3ccccc3)[C@@H]2O)c1O 257336318 YNXCZOIYVPKZCN-DBXWQHBBSA-N 464.356 3.986 0 40 JHAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1 260851071 DIHGPFIEXOXDQR-PTUXOGIPSA-N 497.646 3.611 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(CN4CCCCC4)c3)C2)cc1 260892608 AHJLHLXAPVGDPK-DEOSSOPVSA-N 469.651 3.698 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260904833 FELZOVPQDRQWFB-MOPGFXCFSA-N 494.057 3.601 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@@H]1c1ccc2c(c1)OCO2 408879040 AHFBJGWOAXTKAH-HXUWFJFHSA-N 454.504 3.884 0 40 JHAB CCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409059712 NOGGDTDJCSKZSJ-UHFFFAOYSA-N 453.402 3.865 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 409155709 MJIXGMPYWJODEL-UHFFFAOYSA-N 467.595 3.513 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c1O[C@@H](C)C(=O)O 409245942 BEXREDFTSIEGDP-CCNLRRDASA-N 457.504 3.971 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 409346995 PBIGSBMWUQMPKZ-UHFFFAOYSA-N 499.564 3.808 0 40 JHAB CCc1nc2ccccc2n1CC(=O)N1CCCN(C(=O)CC(C)C)c2ccccc2CNCC1 643557788 ZMEFKRVBMMSLAZ-UHFFFAOYSA-N 475.637 4.000 0 40 JHAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(C)nc3c2c(C)nn3C)Cc2ccc(F)cc21 643558225 MLRWGHIZBFOSEC-UHFFFAOYSA-N 494.615 3.834 0 40 JHAB C[C@@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1)c1ccccc1 890805 XODZSRGHUOHDOW-UZLBHIALSA-N 465.575 3.874 0 40 JHAB CCCn1c(O)c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c(=O)c2ccccc21 1318749 UBSWVRMEGSOEJP-UHFFFAOYSA-N 480.524 3.802 0 40 JHAB Cc1cc(=O)oc2cc(OC[C@@H]3CO[C@H](COc4ccc5c(C)cc(=O)oc5c4)CO3)ccc12 1677622 MJINOXDTNMZSDA-WOJBJXKFSA-N 464.470 3.758 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)sc2c1CC[C@@H](C)C2 1985840 XOHBVLWIANOPEX-AEFFLSMTSA-N 498.601 3.580 0 40 JHAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 3348428 LLVAGYDBURXHLA-UHFFFAOYSA-N 475.855 3.730 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c1Cl 3374389 ORAASJKQWUYAIV-BTYIYWSLSA-N 498.363 3.908 0 40 JHAB COc1cc(-c2nnc3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n23)cc(OC)c1OC 3672695 JDGVOHYYPGYENI-PXNMLYILSA-N 464.330 3.698 0 40 JHAB O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12)c1ccc(C(F)(F)F)cc1 5433862 ZZZGMKNIIMHMJW-RNIPGJKVSA-N 476.480 3.601 0 40 JHAB biogenic,in-vitro Cc1cc(C)c2cc(CN(CCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)c(O)nc2c1 8674204 JDAHORHLNSAIED-XMMPIXPASA-N 478.572 3.923 0 40 JHAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)c2c1 8845873 UZCHERKWFNJRCM-UHFFFAOYSA-N 455.517 3.865 0 40 JHAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N(C)Cc2ccccc2)s1 8912385 XGZKNIQDLGMXLY-UHFFFAOYSA-N 450.607 3.714 0 40 JHAB COc1ccc(CN2C(SCc3ccccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 8991486 OFHRDHVLNFOBBR-QZTJIDSGSA-N 467.012 3.628 0 40 JHAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)ccc21 9167780 CQTNQVSRTLUWBV-UHFFFAOYSA-N 459.568 3.916 0 40 JHAB COc1cc(C(=O)O[C@@H](C)C(=O)N2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl 9181129 SEXVTIKYFZAFKW-AWEZNQCLSA-N 468.333 3.985 0 40 JHAB Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 9303117 XQRGFDRYTAZHOB-UHFFFAOYSA-N 472.983 3.990 0 40 JHAB CCn1c(CNC(=O)c2ccccc2F)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303173 TZICCAIBRZAVRN-CYBMUJFWSA-N 462.576 3.560 0 40 JHAB Cc1cc2oc(=O)c(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12 9340548 IBLRZWNAHOOPSR-KRWDZBQOSA-N 465.527 3.669 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)c(Cl)c2)cc1 9526105 ODKGTYCIMZNXEV-UHFFFAOYSA-N 490.921 3.896 0 40 JHAB COc1ccc(N(Cc2ccc(C(C)C)cc2)C(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1 9576387 HRHKJUAIQPPCOC-UHFFFAOYSA-N 484.556 3.861 0 40 JHAB Cc1ccc(CNC(=O)[C@@H](C(=O)c2cccc(Br)c2)n2ccc(C)cc2=O)cc1 9720782 IZUQBNAZKZQDMJ-OAQYLSRUSA-N 453.336 3.968 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9723308 JINKBBRNZOFSLW-IBGZPJMESA-N 486.619 3.578 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(N2CCCC2=O)c1 9730276 YKHYUBASTUJDBE-UHFFFAOYSA-N 491.569 3.826 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-n2cccc2)cc1 9738389 HJTKAMGHSFRSTO-UHFFFAOYSA-N 477.546 3.974 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)c(C)c1 9746256 LCLFDDKJUGGZGP-QFIPXVFZSA-N 485.650 3.917 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)n1-c1ccc(F)cc1)N(C)C 9868107 NWWSJAAGWODARG-OAHLLOKOSA-N 482.585 3.652 0 40 JHAB Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)o1 9915533 NVNWEJMSZYGDNF-UHFFFAOYSA-N 456.520 3.822 0 40 JHAB Cc1ccn2cc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)nc2c1 9915536 IBLMELRWRJQSHR-UHFFFAOYSA-N 478.530 3.857 0 40 JHAB CCc1cccc(C)c1NC(=O)CSC(Nc1cccc(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974045 LWBNVPHEJRNRHV-UHFFFAOYSA-N 480.590 3.912 0 40 JHAB Cc1ccc(NC(SCC(=O)N2[C@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974186 NOSRMPCGMRDRST-IAGOWNOFSA-N 472.611 3.500 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(OC)c1OC 9975154 HCGILTRHULEENJ-VZUCSPMQSA-N 475.548 3.622 0 40 JHAB O=C(CCCSc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 10026748 AUAVKMDJQDTLLO-UHFFFAOYSA-N 479.624 3.841 0 40 JHAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(Cl)cc2Cl)cc1 10232136 MBIHUGAIKLQLBJ-SFHVURJKSA-N 474.304 3.704 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1F 10273790 MMGXCTQGKQJZRR-XMMPIXPASA-N 484.936 3.949 0 40 JHAB CCCCc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N3CCOCC3)CC2=O)cc1 12062228 TXSLYHNKRBYSBS-OAQYLSRUSA-N 460.578 3.758 0 40 JHAB CC(C)[C@H](CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)Nc1ccccc1 12508830 XZSSDQMZBWCVAJ-FQEVSTJZSA-N 480.428 3.756 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)n2)cc1 12554267 KAUFZKCPBVKRFX-HHHXNRCGSA-N 479.544 3.696 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(CC(=O)N(C)CC(=O)Nc2ccccc2Br)CC1 12564382 SIHSCIARPVJJOP-UHFFFAOYSA-N 493.833 3.630 0 40 JHAB COC(=O)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)s1 12605411 QCMLKEMTBKUXGD-UHFFFAOYSA-N 488.543 3.749 0 40 JHAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 12635290 PJTUDHUEDXWJAB-UHFFFAOYSA-N 476.664 3.941 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2cc(Br)ccc2Br)cc1OC 12790609 ACKMLSRETSJIEB-UHFFFAOYSA-N 479.190 3.750 0 40 JHAB CNC(=O)NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CCC(C)C 12790852 WPCGOORVXWZCHM-UHFFFAOYSA-N 450.611 3.780 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 12902098 VBNFZRWYFNLWCG-KRWDZBQOSA-N 482.558 3.783 0 40 JHAB O=C(C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F)NCc1ccc(N2CCCC2=O)cc1 13019019 UPXLXYRVYJKYLW-OAQYLSRUSA-N 463.481 3.880 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3 13031472 XOFVHLKQPDVDCN-INIZCTEOSA-N 483.615 3.711 0 40 JHAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 13112782 NAOJWRQNPFRNBZ-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 13149046 HTZBWXPQSJKSSO-UHFFFAOYSA-N 494.013 3.672 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCCN3CCCCCC3)c2)CC1 13648722 FBUQUWZQSNPXCS-UHFFFAOYSA-N 456.052 3.757 0 40 JHAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1C 13676786 WMUDCIDCDYFNRH-UHFFFAOYSA-N 494.617 3.813 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(OC)cc2OC)c1 14169109 WSLVWDKJOWNPBR-UHFFFAOYSA-N 471.373 3.749 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](C)n3c(=O)oc4ccccc43)ccc2OC)cc1 14329998 GCXUYZZNIUAJEP-OAHLLOKOSA-N 497.529 3.612 0 40 JHAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)cc1Cl 15474656 RONXMFNOWHQWQR-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB Cc1cc(Br)c(OCc2ccc(C(=O)OCC(N)=O)cc2)c(Br)c1 16050945 MYOXNRXNCLZURW-UHFFFAOYSA-N 457.118 3.741 0 40 JHAB O=C(COc1ccccc1)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O 16490649 AEHFQSOTBQSIAU-UHFFFAOYSA-N 488.157 3.802 0 40 JHAB C[C@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)NC(=O)NC1CCCC1 16746977 LVYITLRPIGFRDB-KKSFZXQISA-N 485.968 3.901 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C2CCCCC2)cc1 19849767 SIXZWNQCDKYNJH-UHFFFAOYSA-N 469.651 3.663 0 40 JHAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)c(OC)cc1Cl 19858285 YNIAIHZUMBZBGS-INIZCTEOSA-N 466.987 3.846 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NCCN2CCOCC2)cc1 19898480 NCIKKRHWMGAVAJ-UHFFFAOYSA-N 461.971 3.880 0 40 JHAB Cc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20141877 BZFLBBSIFUXTDF-VWLOTQADSA-N 488.617 3.727 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 22428671 COUZNVMQWPVOFQ-SFHVURJKSA-N 454.548 3.777 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc(N2CCCS2(=O)=O)c1 24731095 NWVZCAOMNKEQKO-QHCPKHFHSA-N 460.559 3.817 0 40 JHAB COc1cc(CNC(=O)CCc2c(C)nc(SC)[nH]c2=O)ccc1OCc1ccccc1 25770594 AJNCXKXJEBUVSR-UHFFFAOYSA-N 453.564 3.637 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@@H]1CC(=O)N1CCC[C@@H]1c1nnc2ccccn12 29078613 RZQWJOQMUVTDMI-GDBMZVCRSA-N 461.469 3.915 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccccc1-n1ccnc1)S(C)(=O)=O 30755226 QQVNSEWXBCUICK-UHFFFAOYSA-N 460.987 3.697 0 40 JHAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)c1 32503178 CVXQCLAGHJPYPA-UHFFFAOYSA-N 460.552 3.526 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)c(C)c1 33326423 ZQLJRMYNLWRSTF-LJQANCHMSA-N 451.591 3.559 0 40 JHAB CCC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 33532382 DMHZUFIILDYSAI-QGZVFWFLSA-N 453.004 3.887 0 40 JHAB Cn1c(C(=O)NCc2ccc(N3CCOCC3)nc2)c(Cl)c2cc(Br)ccc21 40089936 ZLPRKIUMFDXNSA-UHFFFAOYSA-N 463.763 3.756 0 40 JHAB Cc1ccc(C)c(OCC(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1 41089866 BHQXQZBLSVFWCX-UHFFFAOYSA-N 454.939 3.783 0 40 JHAB COc1ccc(CN2CCCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)cc1 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CN(c1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 224992168 SJURHICORKOYIH-UHFFFAOYSA-N 451.548 3.601 0 40 JHAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3C)s1)CC(C)(C)O2 225286462 GCDQPPNSKUHVPJ-KRWDZBQOSA-N 488.591 3.688 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C(N)=O)C1 248339337 STRAYBVOOPMCFO-LSDHHAIUSA-N 475.636 3.787 0 40 JHAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCCC1)CC2=O 253406882 VEOGKACHCQKLRP-GUBXLBAESA-N 453.627 3.759 0 40 JHAB O=C1O[C@]2(CCCN(C(=O)c3ccccc3Cn3cccn3)CC2)CN1CCc1ccccc1 257297944 RJLAFOJANQVMAS-MHZLTWQESA-N 458.562 3.991 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 260798143 PJISMKLQMXGWGQ-KBPBESRZSA-N 474.501 3.755 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408592135 KFRQAEPQOFCIAX-LLVKDONJSA-N 450.866 3.981 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)CC1=O 408654003 FXJPNIWILZJALU-DGQTTZFYSA-N 476.529 3.579 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c(C)c2)CC1=O 408662122 MPVVFDCOWXZEDQ-DKQUEXQMSA-N 496.563 3.819 0 40 JHAB Cc1cccc(C)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 408673040 WEMZYCQDAJBQGZ-WTNSVLODSA-N 470.525 3.573 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408674392 ZIMLOSNFSDXWCN-QCWVNVONSA-N 470.525 3.519 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408827840 VBPCAWXRGLGXCX-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2 408927703 XECNMPDDCCHUFY-XOYGFPHKSA-N 494.638 3.917 0 40 JHAB O=C1N/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1c1ccccc1 409015033 RLKRRMXUYIMHGX-MDWZMJQESA-N 485.075 3.857 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 409090197 MGNJNABTNCMCRD-UHFFFAOYSA-N 451.548 3.783 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 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CCOc1ccc(OCc2nnc(S[C@H](C)C(=O)NC(N)=O)n2-c2ccc(Cl)cc2)cc1 2621554 RKOQNAFGOGVLKB-CYBMUJFWSA-N 475.958 3.574 0 40 JHAB Cc1cccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1C 2629882 LLVPYWAXEPVKEB-UHFFFAOYSA-N 493.541 3.953 0 40 JHAB Cc1ccccc1CN1CCc2c(OCC(=O)Nc3ccc4c(c3)OCCO4)cccc2C1=O 2716594 VPOYWGQQJJLGCC-UHFFFAOYSA-N 458.514 3.982 0 40 JHAB NC(=O)c1ccc(NC(=O)COc2c(Br)cc(Br)c3cccnc23)cc1 6189615 XZPWMMYJPGTAMY-UHFFFAOYSA-N 479.128 3.876 0 40 JHAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 8613940 JXOQQBWXWPONNS-UHFFFAOYSA-N 465.550 3.540 0 40 JHAB C[C@@H]1Sc2nnc(-c3ccc(OC(F)F)cc3)n2N=C1c1ccc(NS(C)(=O)=O)cc1 8826165 PDNPBNRYHDXRTO-NSHDSACASA-N 465.507 3.665 0 40 JHAB Cn1c(=O)c2c(nc(NCc3ccc(Cl)cc3)n2Cc2cccc(Br)c2)n(C)c1=O 8934212 MMNPCPPVYKGXBA-UHFFFAOYSA-N 488.773 3.510 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994909 PZCDGTPBWISKKW-PXDATVDWSA-N 480.609 3.772 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2cccs2)c(C)c1 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493.466 3.972 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)C1 12508181 HFYCOCVFTPJRPL-RHGYRFJNSA-N 479.552 3.696 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@H]1Cc2ccccc2O1 12541787 HTYXWMZVGLRNQA-HSZRJFAPSA-N 466.515 3.591 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)sc(C)c1CC 12586583 OQHIXSQLFPWFHB-UHFFFAOYSA-N 497.602 3.949 0 40 JHAB Cc1nc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3 12641411 ATIKKXPLBKRPCT-HNNXBMFYSA-N 467.682 3.642 0 40 JHAB COc1cccc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1 12647834 QZBZLPMHQWDVRH-FXAWDEMLSA-N 485.631 3.674 0 40 JHAB CSc1ccccc1NC(=O)CN(C)CC(=O)N1CCN(Cc2cccc3ccccc23)CC1 12765156 HVYVBLCNOVAWIT-UHFFFAOYSA-N 476.646 3.776 0 40 JHAB Cn1c(-c2ccccc2Cl)nn(CN(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1=S 12884328 OBYMVYYHPBZRFC-CQSZACIVSA-N 469.057 3.980 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 12903843 GOAWPCJYFHJZJR-UHFFFAOYSA-N 471.579 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GILYRTUNWIXHJF-HTILJSPASA-N 484.552 3.882 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)Nc1ccc(Br)cc1 408663594 QAZAOSODDCMQMW-RTBURBONSA-N 485.334 3.924 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)cc1 408667353 SRLCRNWRWSBAIU-UTZTXDCNSA-N 474.513 3.582 0 40 JHAB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704713 RTYFZVBXPJDZBH-GOSISDBHSA-N 482.558 3.830 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(C)c(Br)c3)c2=O)=N1 409049309 QGBCMYLKAJJNBL-YMFQVDJJSA-N 497.414 3.869 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2CC)cc1 409161684 YQPSPBUKYZGBHA-QGZVFWFLSA-N 467.595 3.675 0 40 JHAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OC 409203321 XDCBBNCKVMVRID-NDENLUEZSA-N 484.530 3.621 0 40 JHAB c1ccc2sc(-c3ccc(Oc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)nc2c1 409259467 ZUCLMMPVCAWWKD-UHFFFAOYSA-N 476.562 3.614 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 409320095 OXQSLGPXXYVOOQ-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB Cc1nc(O)cc(-c2ccc(NC(=O)NCc3ccc(C(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc2)n1 520468774 QEOXWFSMIJNFBH-CALCHBBNSA-N 475.549 3.729 0 40 JHAB O=C(CN1CCC(c2cncc(Nc3ccc(F)cn3)n2)CC1)Nc1ccccc1OC(F)F 585181401 NLKXNYVURSJXRL-UHFFFAOYSA-N 472.471 4.174 0 40 JHAB COCC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2cccc(F)c2F)C1 585288230 YYHSGUHCVJXNLU-VHFRWLAGSA-N 488.575 3.592 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2nccs2)CN(C)C(=O)c2cccc(c2)OCC1 2037988842 LBRQMEMSFMWNNL-RUZDIDTESA-N 470.639 3.661 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC 665433 BKSNPUAWORNBNS-YMSBRDKKSA-N 487.581 3.597 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C3CCCC3)cc2c1 927744 LYCUYKBVHFKMAS-UHFFFAOYSA-N 450.568 3.902 0 40 JHAB COc1ccc(CCn2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1 2417484 NZERLYPSHQRCAQ-UHFFFAOYSA-N 461.566 3.963 0 40 JHAB O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2641325 DYYUNXUBMKDEDJ-UHFFFAOYSA-N 459.365 3.749 0 40 JHAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccccc1F)NCc1ccc2c(c1)OCO2 3296386 ZYJKRUROAWWEQU-UHFFFAOYSA-N 490.940 3.715 0 40 JHAB COC[C@@H](C)n1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O 3403021 VOTPRTNINLJONU-OAHLLOKOSA-N 463.567 3.715 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1)c1ccc(Br)cc1 4157209 ZWVGSWSQWIJEKM-RWFYYTQISA-N 480.314 3.800 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(N)=O)n3-c3ccccc3)cc2)cc1 6088917 MYRARCPGITZGGT-UHFFFAOYSA-N 479.587 3.621 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)o2)cc1 6512050 NFZRILHGSRXOBT-UHFFFAOYSA-N 488.591 3.701 0 40 JHAB Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(C(C)C)s2)n1 8613888 NOTCGGDZLGDKQY-UHFFFAOYSA-N 451.961 3.640 0 40 JHAB Cn1nnnc1SCCNCc1cc(Br)ccc1OCc1ccccc1F 8723267 GAMXUBMBWLGEOA-UHFFFAOYSA-N 452.353 3.573 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccccc1N1CCOCC1 9111764 JAJMOSFVMDBUNQ-UHFFFAOYSA-N 458.562 3.846 0 40 JHAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 9120212 MDDGRDSAWHEOIJ-CQSZACIVSA-N 487.603 3.998 0 40 JHAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Br)ccc2Cl)c1 9290890 YPPXILZEAMOZKX-UHFFFAOYSA-N 453.720 3.978 0 40 JHAB COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 9336002 RUQKTMAYZKCZAM-UHFFFAOYSA-N 496.618 3.761 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2ccnc2)cc1 9337946 MJDFAGVPOBXDIB-DNOBIOAJSA-N 467.529 3.670 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2c(F)cccc2Cl)CC1 9353513 LNRNVHWHGASMQT-UHFFFAOYSA-N 497.036 3.904 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3nnc(-c4ccccc4)o3)ccc2Cl)C[C@@H](C)O1 9437170 IUOIDJOUJQSKIX-HUUCEWRRSA-N 491.953 3.545 0 40 JHAB CCc1ccc(-n2c(SCC(=O)NC(=O)NC3CCCC3)nnc2-c2ccncc2)cc1 9465583 RSZDMZNHRYDULE-UHFFFAOYSA-N 450.568 3.752 0 40 JHAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9495882 QEQHQPMEOUEDRP-UHFFFAOYSA-N 478.954 3.655 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9499285 CGURRLBUYMEWBW-UHFFFAOYSA-N 490.025 3.681 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 9511954 PNWRDILOIIYXJE-UHFFFAOYSA-N 452.598 3.794 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(CCc2ccccc2)Cc2cccs2)C1=O 9584967 WBVNNAGIJPVRIB-SANMLTNESA-N 491.569 3.515 0 40 JHAB CN1CCC[C@@H](OC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 9705108 XOOGWVFGGWEVJT-QGZVFWFLSA-N 453.358 3.501 0 40 JHAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(C(=O)c2ccco2)CC1 9712060 YNJNLJGLCWHAKV-ZHACJKMWSA-N 453.502 3.525 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)o1 9714758 YFQREXSHYBJCDP-UHFFFAOYSA-N 450.476 3.798 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1)c1ccc(Br)cc1 9741191 SUWXVLZRBURDNV-HNNXBMFYSA-N 476.395 3.597 0 40 JHAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12 9832382 HIKFVYUHISQPPE-HUUCEWRRSA-N 459.593 3.909 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N[C@@H](C)c3ccccc3)c2)cc1 9835281 LRHBMEXBTVESAB-IBGZPJMESA-N 465.575 3.745 0 40 JHAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849783 RGHZFOQEPRMSBO-UHFFFAOYSA-N 487.873 3.845 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CC(C)C)c1 9934273 CFQQUHQCCSRAOT-FQEVSTJZSA-N 455.486 3.824 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(=O)n(Cc4ccc(Cl)cc4)c3)sc2c1 10187866 XWIBQDPWVICPFM-UHFFFAOYSA-N 473.963 3.816 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10362492 WWJVLULENAHVIP-HZPDHXFCSA-N 466.003 3.970 0 40 JHAB CC(C)n1ncc2c(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc(-c3ccco3)nc21 10510442 JNLXBJSJCZMSJW-UHFFFAOYSA-N 453.524 3.775 0 40 JHAB Cc1cc(C)cc(C(=O)NCC(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c1 10660731 KLJAWXSPJMFOPD-UHFFFAOYSA-N 450.564 3.632 0 40 JHAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665849 QJQRZBSLYMMXHT-UHFFFAOYSA-N 495.946 3.509 0 40 JHAB CN(Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2ccc(F)cc2)no1)c1ccccc1 12482649 WMAYMOIXMKLMFY-SFTDATJTSA-N 450.558 3.925 0 40 JHAB biogenic,in-vitro COc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 12532429 UKCNFTDCSIKJRI-MRXNPFEDSA-N 496.614 3.651 0 40 JHAB CC(C)C(=O)N1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)CC1 12548503 OHIVDMLJUDEDCD-UHFFFAOYSA-N 479.602 3.510 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2nc3c(s2)CCCCC3)c1 12785365 XZMXNCBTNMOPFY-UHFFFAOYSA-N 458.403 3.677 0 40 JHAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 13001987 ZJFBEJPCXAPIIN-UHFFFAOYSA-N 476.961 3.763 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13031024 HGFCEBPVYNJJAS-SANMLTNESA-N 488.567 3.898 0 40 JHAB CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031092 PJYGZOQGAOEEIM-MHZLTWQESA-N 498.587 3.966 0 40 JHAB Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13039677 PRSPPXNCULIGRK-NTCAYCPXSA-N 456.564 3.755 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc3c(s2)CC[C@@H](C)C3)NC(=O)N[C@@H]1c1cccs1 13135401 CZPSZIVCCSPNJR-CWTRNNRKSA-N 460.577 3.963 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCN(c2ccccc2OC)CC1 13504214 CQYXOUBQCKMJJL-XMMPIXPASA-N 480.613 3.756 0 40 JHAB CCOC(=O)N1CCN(C(=O)C(=O)c2c(-c3ccc(OC)c(Cl)c3)cc3ccccn23)CC1 13609658 CPUBYQAECLIKNK-UHFFFAOYSA-N 469.925 3.752 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 13856323 HJBUDBBFBQKZAI-AZUAARDMSA-N 485.606 3.640 0 40 JHAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(C)c4)c(=O)n32)cc1 13896814 ZOOHGFIUQOKACB-LJJBLSSYSA-N 462.571 3.504 0 40 JHAB COc1ccc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)cc1S(=O)(=O)N1CCOCC1 14121505 APCSQBAKOMZLKZ-NRFANRHFSA-N 466.987 3.748 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnn(Cc2ccccc2Cl)c1 14241682 SFVUTBHQTOWDPG-UHFFFAOYSA-N 472.998 3.689 0 40 JHAB CNS(=O)(=O)Cc1ccc(CNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)cc1 14255241 BQYQZQBSPGMWAY-UHFFFAOYSA-N 465.604 3.903 0 40 JHAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc2c(c1)OCO2 14396564 KKBPQUAIAJCVEE-UHFFFAOYSA-N 464.849 3.882 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1S(=O)(=O)NC(C)C 14781066 ZLAUXOWXQNVZSG-HSZRJFAPSA-N 476.595 3.670 0 40 JHAB CCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 15912556 RMLKBVQDEBVRTR-UHFFFAOYSA-N 468.959 3.565 0 40 JHAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3cccc4ccccc34)CC2)s1 16956389 XWAWSFRNVYVYSJ-UHFFFAOYSA-N 481.622 3.586 0 40 JHAB Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc12 17026720 PNNJJFRDQDNDAG-KRWDZBQOSA-N 459.593 3.965 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N(C)C[C@@H]4COc5ccccc5O4)CC3)c2c1C 18005221 VDAYRIOWROKMED-GOSISDBHSA-N 452.580 3.823 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 18244835 VXUOUEURLLOXRX-PDIWNELESA-N 476.529 3.723 0 40 JHAB Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21 19154447 PUDSBEHTWIMNSL-UHFFFAOYSA-N 455.566 3.977 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2cc(Cl)ccc2OC)cc1OC 19934706 DANKHYKHCODIDI-UHFFFAOYSA-N 497.013 3.962 0 40 JHAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccccc23)cc1 20574186 KCHKCBSOUMCJMF-SANMLTNESA-N 473.554 3.922 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1ccc(C(=O)OCC)cc1 20798534 WMBBFQIIMHZFTH-FQEVSTJZSA-N 450.491 3.692 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1 22253102 MCBRKWCYUSLKRN-ZDUSSCGKSA-N 485.400 3.743 0 40 JHAB CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255633 GSCWLCLKHGLWCF-NRFANRHFSA-N 482.606 3.803 0 40 JHAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)CC1 23883200 SBRZEDOQYQWOIN-ZHACJKMWSA-N 474.630 3.893 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCNC(=O)[C@H]3c3c(C)nn(-c4ccccc4)c3C)c2cc1C 24215241 DATKALLLODJVQW-AREMUKBSSA-N 456.546 3.885 0 40 JHAB O=C(Cn1c(S)nnc1-c1cccs1)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24564605 BQMCJDCYOAWBGR-KRWDZBQOSA-N 450.593 3.734 0 40 JHAB Cc1cccc(COc2cccc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)c1 25321156 BSBVOMLKDSOJKG-UHFFFAOYSA-N 480.586 3.525 0 40 JHAB O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 26296633 PSHMGVFXLQCUIW-GJZGRUSLSA-N 487.466 3.842 0 40 JHAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 27538904 LIGZZXKIAQZQKS-VBKZILBWSA-N 497.901 3.670 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)N(C)C)cc1 28932289 DHDQXELBAFIDHI-HSZRJFAPSA-N 488.617 3.849 0 40 JHAB COc1cc(C(=O)N2CCC(C(=O)NCc3cccnc3)CC2)ccc1OCc1ccccc1 29708707 MXSJLAGIPGNYAW-UHFFFAOYSA-N 459.546 3.838 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c[nH]c2c1 32096010 XFVLAYOTHUETSV-DRUWVYPFSA-N 461.518 3.828 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3coc(-c4cccs4)n3)c2)C[C@H](C)O1 32876707 WBVCQNKELYJLIH-GJZGRUSLSA-N 462.549 3.558 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ccccc34)C2)c1 33648698 YSZZYMPJNDFZIY-SFHVURJKSA-N 454.548 3.896 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 34828966 JJHRXZGFKLPUEV-PLOUGOBLSA-N 453.901 3.527 0 40 JHAB O=C(NCCN(CCNC(=O)NC1CCCCC1)C(=O)NC1CCCCC1)NC1CCCCC1 35585807 CQYWYTMCUIVSGL-UHFFFAOYSA-N 478.682 3.595 0 40 JHAB O=C(Nc1ccc2c([C@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)c[nH]c2c1)c1ccccc1 36366622 RQDSTNVLWHELHW-AREMUKBSSA-N 483.572 3.801 0 40 JHAB CCn1cc(/C=C/C(=O)NC(=S)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)cn1 36611787 JMSKGFYQNYMKHY-ZZXKWVIFSA-N 490.561 3.953 0 40 JHAB O=C(c1cccc(F)c1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 44974722 HDJDQDXJKBXCBL-UHFFFAOYSA-N 481.505 3.869 0 40 JHAB NC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2-n2cccc2)cc1 49545712 LFPCDRUMNHXQIE-UHFFFAOYSA-N 450.296 3.777 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)c(N(Cc3ccccc3C)C(C)=O)nc3ccccc32)cc1 64791297 RVHQGRISODFZEE-UHFFFAOYSA-N 470.529 3.905 0 40 JHAB COc1cccc(NC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)c1 67226420 KITFIGCFTDEBEJ-UHFFFAOYSA-N 457.412 3.533 0 40 JHAB Cc1cccc(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccccc34)CC2)c1 67262631 YEOXMUOIUFHATA-UHFFFAOYSA-N 484.585 3.745 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1Cl 67694744 APPRWNKJRMCADM-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(C/C=C/c2ccccc2)CC1 79495033 AQZOYRVJBGWSTA-RMKNXTFCSA-N 471.601 3.735 0 40 JHAB COc1ccc([C@@H](Cc2ccc(F)cc2)NC(=O)C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cc1 83938025 LBQIMGBCGWAZJQ-GOSISDBHSA-N 477.414 3.580 0 40 JHAB Cc1cc(=O)c(OCC(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c[nH]1 95475016 VHIZFMSTQDLINR-RUZDIDTESA-N 451.954 3.649 0 40 JHAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(Br)c1OCC 96193443 KBBXBUJYWJOIEA-UHFFFAOYSA-N 451.321 3.901 0 40 JHAB C[C@@H](NC(=O)COC(=O)/C(=C\c1cccs1)n1nnnc1-c1ccccc1)c1cccs1 96448588 QRXRGVHQYWRUNV-COYFKBPASA-N 465.560 3.882 0 40 JHAB COc1cc(C2=N/C(=C/c3cc(Br)c4c(c3)OCO4)C(=O)O2)cc(OC)c1OC 96635109 DIEDITYMADDDEE-WLRTZDKTSA-N 462.252 3.548 0 40 JHAB COC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(OC)ccc21 100877049 LAIDNWYJNFOYFK-QOCHGBHMSA-N 455.319 3.698 0 40 JHAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1C(=O)NC1CC1 104533278 QGDBQYTZVBDDCK-KKQCZIFWSA-N 475.383 3.794 0 40 JHAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4ccco4)[C@@H]3C2=O)cc1 106535451 GTULRXCYABIVQD-OLKYXYMISA-N 452.466 3.881 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2=O)c1 113563960 JOFLTAIIGVQHCU-MVGZEHJDSA-N 465.314 3.997 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222611818 GOKIBNPZVOTQRN-UHFFFAOYSA-N 496.029 3.600 0 40 JHAB O=C(NCCOc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 223548235 SAOBIVVPFJONAJ-UHFFFAOYSA-N 470.566 3.716 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)cc1 223753350 DUVMYOJYHXZGPR-UHFFFAOYSA-N 465.015 3.751 0 40 JHAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cc(Cl)ccc1Cl 224383540 IPKXSGKZZWPNPH-UHFFFAOYSA-N 471.406 3.624 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 224701466 XYVVQVSJGOYODL-DYESRHJHSA-N 478.611 3.915 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCc3cccc(OC(C)C)c3)C2)cc1 225524932 SARGPFILXAFNSP-JOCHJYFZSA-N 458.624 3.932 0 40 JHAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225751761 SEIZGJFOLSMHNS-UHFFFAOYSA-N 484.555 3.707 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 226403351 NZJRLQDUAODRDX-WPOIJDHESA-N 458.514 3.655 0 40 JHAB COc1ccccc1[C@H]1CN(C(=O)C2(c3cc(C)cc(C)c3)CCOCC2)CCN1C(C)=O 257327394 XBDRRPHRUGPPEJ-XMMPIXPASA-N 450.579 3.792 0 40 JHAB CC(C)Cc1nc2ccccc2n1CC(=O)N1CCO[C@H](c2cccc(Br)n2)C1 257329674 XKYYEQZQLFWGKC-IBGZPJMESA-N 457.372 3.992 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 408542974 BOVBBAOGQVGPTL-UHFFFAOYSA-N 499.614 3.914 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)cc1 408618884 GRVTXFXTCHCBRB-UHFFFAOYSA-N 465.291 3.868 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c(C)c1 408641534 CPCSQYQDCKBEBT-LJQANCHMSA-N 461.470 3.895 0 40 JHAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 408700913 OCGMUHRFSZSUTA-UHFFFAOYSA-N 474.579 3.645 0 40 JHAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)c1 408767892 HAZHECRWFBVEFY-ZMIGGIFCSA-N 497.576 3.588 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 408980702 SKGWBQJVHISSPR-UHFFFAOYSA-N 482.558 3.702 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 409023976 GGEMBISXIKXRKN-UHFFFAOYSA-N 485.993 3.983 0 40 JHAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c(OCC)c1 409042831 XXAGGSOEDDBONR-FCKOQQNDSA-N 492.597 3.596 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc(Br)ccc1O 409412392 VXMLLTOFGCUDSK-UHFFFAOYSA-N 477.340 3.862 0 40 JHAB COC(=O)C[C@H](c1cc2ccccc2nc1O)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731646 FUMCECNSXCSVNC-OAQYLSRUSA-N 486.524 3.853 0 40 JHAB biogenic Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OC(=O)c3ccc(F)cc3)cc1)CC(=O)N2 524734736 IXMPBTYRXSBIJD-SFHVURJKSA-N 483.463 3.679 0 40 JHAB CC(C)N1CCC(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)CC1 643560166 NPASCBBURUTZJP-HHHXNRCGSA-N 455.643 3.637 0 40 JHAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCc2ccccc2C1 1775969000 RLFCWLNFXMGZRQ-UHFFFAOYSA-N 463.541 3.610 0 40 JHAB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3I)c2C(N)=O)C1 654560 COHBBTHCLNZUGW-VIFPVBQESA-N 499.399 3.703 0 40 JHAB Cc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1 712080 HJZNNQLEKVXIRA-UHFFFAOYSA-N 494.569 3.796 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)OCCO3 919350 XIOZBHAGMANZNW-UHFFFAOYSA-N 462.527 3.690 0 40 JHAB Cc1ccc(S(=O)(=O)n2cc(-c3nnnn3-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 982057 YUOGBFSACXTTQC-UHFFFAOYSA-N 477.933 3.843 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2086558 SNUWOLUJFYGWII-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)NC2CCCCC2)cc(OC)c1OC 2131224 UCELZEBVLHNMIP-HQCZVFHSSA-N 460.615 3.829 0 40 JHAB biogenic CC[C@@H](C)n1c(SCC(=O)OC(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 2656944 GJIYOLCWFDHMBC-MRXNPFEDSA-N 468.645 3.990 0 40 JHAB Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1ccco1 2664625 VJMJQUWTHSEAQZ-UHFFFAOYSA-N 451.475 3.906 0 40 JHAB CCCCCn1c(SCc2cccnc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O 3052259 WVJIHURVYHQPJQ-UHFFFAOYSA-N 493.633 3.612 0 40 JHAB CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1 3299393 PWMNROBPDBZKGK-UHFFFAOYSA-N 476.599 3.656 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2N)cc1 3534299 QSXHCMUTCNAVME-UHFFFAOYSA-N 453.882 3.979 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 6193147 LGSFXGHNGCBEFR-UHFFFAOYSA-N 472.655 3.650 0 40 JHAB O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2cccc(Cl)c2)CC1 8596673 WIYZKGSBIRKBOK-UHFFFAOYSA-N 455.898 3.589 0 40 JHAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccccc1 8599085 JUBBZWWFNDVKJD-UHFFFAOYSA-N 453.612 3.861 0 40 JHAB CN(CC(=O)Nc1ccc(-c2ccccc2)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1 8720729 SEDJVIWVHYGFSY-UHFFFAOYSA-N 458.562 3.699 0 40 JHAB COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)c1OC 9382257 WCJJTJAJXMLANF-IBGZPJMESA-N 469.519 3.660 0 40 JHAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(OC)c(OC)c4)nn23)cc1 9415170 FPMDMUOCDNOXJL-UHFFFAOYSA-N 451.508 3.548 0 40 JHAB O=C(NCc1cccs1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 9415963 FOWOSELPSMBNPN-UHFFFAOYSA-N 467.922 3.636 0 40 JHAB Cc1c(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 9465842 YKMMGXLPKKWJMV-UHFFFAOYSA-N 460.563 3.673 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)OCN1C(=O)c2ccccc2C1=O 9469857 LZIDCVOMDNUSDF-UHFFFAOYSA-N 470.510 3.823 0 40 JHAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9516607 LTZQDLPWLCQHFF-UHFFFAOYSA-N 492.992 3.675 0 40 JHAB Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2)cs1 9516608 KOSDUSREKYFUIG-IBGZPJMESA-N 452.561 3.671 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2oc3ccccc3c2COc2ccccc2)CC1 9620048 IMNILTBRYQLFDE-UHFFFAOYSA-N 495.557 3.763 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3OC)n2-n2cccc2)c1 9738408 QTWBLTTUAVEVPF-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@H](c1ccco1)N1CCCC1 9813201 KAUWYPIOIREMQT-HSZRJFAPSA-N 495.601 3.607 0 40 JHAB CC1CCN(C(=O)CCc2nnc3n(Cc4ccc(Cl)cc4)c(=O)c4ccccc4n23)CC1 9831492 IZGZIEDABQRESP-UHFFFAOYSA-N 463.969 3.937 0 40 JHAB COc1cc2nc(SCC(=O)NCc3ccco3)n3nc(-c4ccccc4)nc3c2cc1OC 9838608 RZBYLQPRRXPGKQ-UHFFFAOYSA-N 475.530 3.963 0 40 JHAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 10131042 CBIAHUYKCQMFFO-XZOQPEGZSA-N 491.496 3.786 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1OC 10245009 FGWJQNDSFJBETB-UHFFFAOYSA-N 491.529 3.911 0 40 JHAB COc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)s2)c1 10267370 AXYYCUPGUURQHZ-UHFFFAOYSA-N 493.636 3.580 0 40 JHAB CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(CC(C)C)cc3)=C2C(=O)OC)cc1 10273567 ZHWJJKPLZGVJLO-HSZRJFAPSA-N 486.590 3.539 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1Cl)c1c(C)cccc12 10335579 DYPAQVFZNPFTOF-HSZRJFAPSA-N 486.981 3.619 0 40 JHAB CC(C)[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccs1 10864684 VEDFUDULACESPZ-HXUWFJFHSA-N 453.655 3.923 0 40 JHAB CC1CCN(c2nnc(SCC(=O)N3CCCc4ccccc43)n2C[C@@H]2CCCO2)CC1 11747259 VMQSNNPCABQWCS-FQEVSTJZSA-N 455.628 3.765 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1ccc(Cl)cc1 11757706 LRWACJLXSNJMIZ-UHFFFAOYSA-N 464.012 3.870 0 40 JHAB CC(C)c1ccccc1N(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc2ccccc2s1 12581586 HNORLLPIUVUHQK-UHFFFAOYSA-N 488.573 3.532 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CC1 12684386 CNIAOJUIQUGPGM-UHFFFAOYSA-N 472.958 3.962 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)Nc1ccccc1Br 12923422 FGSSXXORCVTOLZ-UHFFFAOYSA-N 450.720 3.598 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC 13009105 JIXWYWFMELSWPW-UHFFFAOYSA-N 476.595 3.549 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1CCc1cccs1 13128572 VXGJVVLECMXOOS-SANMLTNESA-N 493.585 3.830 0 40 JHAB O=C(COC(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 13146223 XKYZANMBIVYBMT-UHFFFAOYSA-N 450.944 3.700 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501868 QOLRQWAZPYLZEB-HSZRJFAPSA-N 498.580 3.534 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506333 GMFOQCYGMLIPII-XMMPIXPASA-N 476.602 3.702 0 40 JHAB O=C(CN(C(=O)CNC(=O)c1cccs1)c1cccc(C(F)(F)F)c1)NC1CCCC1 13506360 OEFSNPDMDJLEBU-UHFFFAOYSA-N 453.486 3.589 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)c(C)c1C 14118655 GSYAOASDESITEU-UHFFFAOYSA-N 466.607 3.561 0 40 JHAB CCN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1nc2ccccc2c(=O)[nH]1 14239068 UWXQILVQJPFZSK-QGZVFWFLSA-N 461.591 3.761 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC 16188050 ZNGQLZRHMHWDAK-UHFFFAOYSA-N 467.758 3.923 0 40 JHAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3cnccn3)n2C)c(Br)c1 16713374 YRXPXAXIMAPBKW-UHFFFAOYSA-N 498.204 3.836 0 40 JHAB O=C(c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccccc4F)C3=O)CC2)cc1)c1cccs1 17823910 NQNUNLHDAKGFAT-OAQYLSRUSA-N 463.534 3.572 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 18244863 MKFQZZUNITVXOB-LPTQZCDUSA-N 466.921 3.978 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 18322434 QUBSPWPBWJOGNT-IWENEADUSA-N 477.399 3.994 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c(Cl)c1 19933817 IETLDMWZNHRGIB-GFCCVEGCSA-N 489.377 3.972 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(OC(C)C)cc1)S(C)(=O)=O 20037798 CAWONNALLLYJGA-HNNXBMFYSA-N 454.976 3.607 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OC 20489698 ZWGKBOOOANWRBY-OAHLLOKOSA-N 470.522 3.896 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c(C)c1 21797116 DPLYHXYWPSAHNA-UHFFFAOYSA-N 475.549 3.994 0 40 JHAB CCN(Cc1cccc(F)c1)C(=O)[C@@H](CCSC)NS(=O)(=O)/C=C/c1ccccc1 21931032 SBHDAYKBMPZDJU-UACNQURRSA-N 450.601 3.886 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232648 LDAPRZCUEHQJMK-UHFFFAOYSA-N 458.511 3.818 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c1C 22561315 MUQAVVYBKGZYKO-AWEZNQCLSA-N 459.547 3.736 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(CC)CC3)c(O)n2n1 22854451 XVMMCMDIXNSDSF-MRXNPFEDSA-N 450.406 3.548 0 40 JHAB CCc1ccccc1Nc1nc(N)nc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)n1 23291784 GRVVJDKPUVQLBB-UHFFFAOYSA-N 485.639 3.622 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N[C@H]1CCCc2ccccc21 23475265 OYRYYPCGAKUOEV-DEOSSOPVSA-N 468.509 3.833 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(SC(F)(F)F)cc1 24072147 NXJBILWHWNIOQG-OAHLLOKOSA-N 461.531 3.744 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCN(c2ccccc2)CC1 26109979 UGAFZHWCRDKNEP-IBGZPJMESA-N 496.460 3.884 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c(Cl)c1 30860805 BKFWXHCBZSCXRJ-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB CN(C)c1ccc([C@@H](CNC(=O)COCc2nc3ccccc3c(=O)[nH]2)c2c[nH]c3ccccc23)cc1 30894334 OPWKOYWDIBEDFV-HSZRJFAPSA-N 495.583 3.935 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](C)OCC(F)(F)F)c1 31680225 IGUHZTPBRKFWPQ-CQSZACIVSA-N 460.474 3.816 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4cc(C)ccc4n3)c(=O)n2[C@H]1c1ccc(OC)cc1 32110901 KBPYHRURLUXICB-XXMKCSCWSA-N 499.592 3.664 0 40 JHAB Cc1cc(NC(=O)[C@@H](SCc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)no1 32854098 BUXCLCRETPNAGM-QFIPXVFZSA-N 487.603 3.617 0 40 JHAB COC(=O)c1ccc2c(c1)CCN2C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 32900755 VBWXBSWUIMFGRJ-UHFFFAOYSA-N 487.965 3.811 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 32910947 AEQXHXVOKUNZED-JXALWOEJSA-N 497.592 3.735 0 40 JHAB C[C@@H](NC(=O)CSc1nncn1-c1cccc(Cl)c1)C(=O)Nc1ccc(Cl)cc1 32926443 WZNCYHNOSZFYAK-GFCCVEGCSA-N 450.351 3.810 0 40 JHAB Cc1nc(CN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccc(F)cc2)cs1 32935197 BNLWNGPYVMTCHC-INIZCTEOSA-N 467.522 3.948 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1 33067911 VRHAKNNFSCRDBN-UHFFFAOYSA-N 459.502 3.916 0 40 JHAB CC(C)Oc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)n2)cc1 38486662 ICCJQUHQPYMIMX-UHFFFAOYSA-N 477.912 3.575 0 40 JHAB Cc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(Br)cc5)c(=O)n4ccn3n2)cc1C 38487205 CMKKULLCAXSLQP-UHFFFAOYSA-N 491.349 3.829 0 40 JHAB CC[C@H](NC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)c1ccccc1OC 48301935 TXPOMYXGWJLNII-JYFHCDHNSA-N 471.557 3.776 0 40 JHAB Cc1cc(F)ccc1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 49008899 AYMCEPDCDNYWFC-UHFFFAOYSA-N 457.918 3.923 0 40 JHAB CCN(Cc1ncc(C(=O)O)c(NCc2ccccc2)n1)S(=O)(=O)c1ccc(Cl)cc1 49469918 WHBCNDBSYIGKAD-UHFFFAOYSA-N 460.943 3.651 0 40 JHAB O=C(Nc1cnn(Cc2cn3ccccc3n2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 58179878 NSJFHNVHTXXXEQ-GOSISDBHSA-N 462.941 3.723 0 40 JHAB CCOc1ccc(S(=O)(=O)NN/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 62356327 OISOHGSFQQYPNC-LFVJCYFKSA-N 491.569 3.713 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@H](C)c3ccc(OC)cc3)c2=O)c1 67673547 JUHWBXOISYUALU-QGZVFWFLSA-N 493.585 3.558 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689682 LCEQZIQMVNFHHK-AREMUKBSSA-N 492.620 3.695 0 40 JHAB O=C(CN1CCc2nc(NC(=O)c3cnccn3)sc2C1)Nc1cc(C(F)(F)F)ccc1Cl 77196284 HTGRUHMLPSBSJW-UHFFFAOYSA-N 496.902 3.854 0 40 JHAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 100556222 MDFLMIAVBBVGBU-SGNDLWITSA-N 488.496 3.542 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102087146 WUCNTZOCOIZTND-NWGHCRHJSA-N 463.759 3.793 0 40 JHAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 108183596 MDPJCOQCHMMPEW-UHFFFAOYSA-N 456.524 3.530 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223012024 MGPJUPNBHNYUHE-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c(C)n1CCCN1CCOCC1 223456138 OTZBSOUNSOILSG-UIOOFZCWSA-N 490.677 3.790 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223461127 XEJBPBICTOZQHV-MHZLTWQESA-N 494.563 3.918 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223630360 NISHOOXDAVWTKM-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COc1cccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)c1 223954031 LQRIDGCNNWFTLN-UHFFFAOYSA-N 478.621 3.881 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1 224127362 AYPFYBKQJPDWIF-UHFFFAOYSA-N 450.582 3.625 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224631178 HNHHYOFOECSJAL-DEOSSOPVSA-N 457.640 3.760 0 40 JHAB Cc1cccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)c1 225277727 GXFVSIHBFWVWMQ-UHFFFAOYSA-N 470.595 3.867 0 40 JHAB CC(C)(C)c1ccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 225572897 QWONVQCQVCJPIZ-UHFFFAOYSA-N 468.579 3.749 0 40 JHAB CN(CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1 225749305 SJWSOCNHCZWAHX-UHFFFAOYSA-N 453.589 3.526 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)c1C 225774904 AIWAAXRNUFHINT-UHFFFAOYSA-N 476.986 3.869 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)Cn3ccc(=O)c4cc(Br)ccc43)cc2)CC1 225919419 UOIAXBCGFKSRMC-UHFFFAOYSA-N 469.335 3.997 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1 226057124 DUJGYAOOWGFLGK-UHFFFAOYSA-N 469.401 3.896 0 40 JHAB CN1CCN(c2cc(C(=O)N3CCC[C@@H]3c3cccc(Cc4ccccc4F)n3)ccn2)CC1 257306846 SWGPFNHQODCSJZ-RUZDIDTESA-N 459.569 3.936 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(F)cc2)cc1 408544028 GPQKYTWQYRKDCZ-UHFFFAOYSA-N 450.438 3.947 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408558619 RYYBOIDIWAGRRM-LBPRGKRZSA-N 459.351 3.963 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 408581853 AUXXWPTZUSXOAA-FQEVSTJZSA-N 452.576 3.899 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408653394 PSIMEDMJFZEVNW-ZAOYMGCJSA-N 466.921 3.786 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408658898 JGRQIVYGOBKUCT-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]12 408662896 OBRRDZXRRZPWRG-YFZFPPMRSA-N 497.345 3.946 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2)cc1 408920858 PWNAMXMJVPGOEE-UHFFFAOYSA-N 497.592 3.769 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nnc(CC)s2)N[C@H]1c1ccccc1OCC 408988752 JFJZVHKSDSPZJC-IBGZPJMESA-N 489.623 3.709 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 409162339 DAHFXTYEKFXTJK-INIZCTEOSA-N 459.340 3.855 0 40 JHAB COC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)ccc1Cl 409220000 XGLOCYXHFXMSFO-UHFFFAOYSA-N 492.871 3.723 0 40 JHAB Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2ccccc21 524729011 WZXSKDXMDFFNRP-BNIKKZEQSA-N 455.599 3.768 0 40 JHAB biogenic C[C@@H](Sc1nc(CC(=O)Nc2nnc([C@@H]3CCCc4ccccc43)s2)cs1)C(N)=O 1515688500 QVSRBPXVTXMDAV-IAQYHMDHSA-N 459.622 3.610 0 40 JHAB COC(=O)c1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2ccco2)c1 931217 MQKBUHQOOVTICA-QHCPKHFHSA-N 470.485 3.561 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3Cl)c(=O)[nH]2)cc1 1443823 WDUZDOFNCXHASX-UHFFFAOYSA-N 457.939 3.840 0 40 JHAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(Br)c1 2396406 FKGMUZNUUZVTFJ-UHFFFAOYSA-N 498.204 3.618 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C1 2456875 BDAMVSRRCJKIGV-HUUCEWRRSA-N 458.515 3.795 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 3298478 HLRJGCRIRJZVJF-UHFFFAOYSA-N 454.476 3.575 0 40 JHAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cn1 3372487 JBNMMZBSAOZYNZ-UHFFFAOYSA-N 462.325 3.906 0 40 JHAB COc1ccc(Cl)cc1-n1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cccc(Cl)c1 3497106 CEYKQBWGVKSMDN-SNVBAGLBSA-N 466.350 3.925 0 40 JHAB CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 3593151 ZYKJACVEXCFLLE-QFIPXVFZSA-N 458.356 3.653 0 40 JHAB O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4544757 JOAHVPNLVYCSAN-SRCYTUNASA-N 464.445 3.989 0 40 JHAB in-vitro Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 6443986 VBLKAHDYUMLCLE-QHCPKHFHSA-N 487.564 3.634 0 40 JHAB COc1cc(Br)ccc1[C@@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2nnnn21 8592251 WIXSXWDZOWGPEG-LJQANCHMSA-N 469.343 3.989 0 40 JHAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 8723416 KMQWRARCCBDJEK-UHFFFAOYSA-N 464.374 3.931 0 40 JHAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1 8871044 KZQFEAHVLHYGLK-KRWDZBQOSA-N 460.490 3.668 0 40 JHAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(OC(C)=O)cc3)s2)CC1=O 9198156 HEQSWDLHQXLECU-KRWDZBQOSA-N 450.520 3.799 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 9234610 YTPLEROFIDMLSH-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB CCCCc1ccc(-n2c(-c3ccc(OC)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9282461 KXHXCVZQVIHJAC-UHFFFAOYSA-N 457.534 3.694 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3cc(Br)ccc3OC)n2)c1 9283995 KSLIGIVXJJKKFY-UHFFFAOYSA-N 497.392 3.846 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(F)c3c2C(=O)C[C@H]3C)c1 9335774 SWYQOKMLVXXCFL-OAHLLOKOSA-N 462.543 3.872 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9440903 HWYQMJPPERYKIT-UHFFFAOYSA-N 476.982 3.651 0 40 JHAB CSc1nc2ccc(NC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1 9507970 UXXQDAIBOHGUAI-UHFFFAOYSA-N 483.402 3.810 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cnc(Cl)c(Cl)c2)c1 9511205 SRHGIUZYDNYTNZ-UHFFFAOYSA-N 487.409 3.508 0 40 JHAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)c1 9659376 GLCKTRAXTIUZIZ-UHFFFAOYSA-N 484.530 3.544 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccccc1C(=O)NC1CC1 9712024 FUIPFJVTSIMBOH-IBGZPJMESA-N 495.580 3.886 0 40 JHAB C[C@H](CNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 9831276 ZOZFPGKXBXOOLV-HXUWFJFHSA-N 465.557 3.945 0 40 JHAB O=C(Nc1n[nH]c(-c2ccc(F)cc2)n1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9835743 WKNFWSBMXYYGMR-UHFFFAOYSA-N 463.494 3.615 0 40 JHAB CCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)ccc1OCC(=O)N1CCCCC1 9883424 WQUAPRVTVWDHHP-UHFFFAOYSA-N 480.561 3.761 0 40 JHAB O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1 9951133 NPQJLHYFGSBUGE-UHFFFAOYSA-N 457.559 3.971 0 40 JHAB COc1cc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC 10220823 WDXBITSCIXLHLW-UHFFFAOYSA-N 463.412 3.594 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 10295992 CNZHRFJOZRPUHS-UHFFFAOYSA-N 456.495 3.755 0 40 JHAB O=C(N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)C12CC3CC(CC(C3)C1)C2 10674461 LPKDLMYXWAEUDR-UHFFFAOYSA-N 473.458 3.560 0 40 JHAB O=C(NC1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1)c1ccccc1 10781237 KLMFTQCXHRPMHP-UHFFFAOYSA-N 451.748 3.902 0 40 JHAB COc1ccc(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1S(=O)(=O)N1CCCC1 11260400 YOOJRJPOHQHVHV-UHFFFAOYSA-N 467.591 3.981 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4cc(=O)c5ccccc5o4)nc32)c1 11695410 ORJAXOMGOKTLBT-UHFFFAOYSA-N 493.483 3.682 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](C)O)c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1 12411658 SABASKODCRZFES-OAHLLOKOSA-N 460.527 3.853 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](N3CCOCC3)C[C@@H](c3ccc(F)cc3)N12 12603245 XYPFTBZGCMKASS-IODBPXAYSA-N 463.553 3.984 0 40 JHAB biogenic,in-vitro COc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1S(N)(=O)=O 12697364 OTFSZBGIGOJDEL-UHFFFAOYSA-N 468.560 3.568 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3cccc4cccnc34)CC2)cc1C 12768203 UVYNRKQMVNYCGJ-UHFFFAOYSA-N 451.592 3.611 0 40 JHAB Cc1cc(S(=O)(=O)NC2CCC(NS(=O)(=O)c3cc(C)sc3C)CC2)c(C)s1 12800274 VRQTZVMGWHDEHC-UHFFFAOYSA-N 462.684 3.611 0 40 JHAB COCCCN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12876488 UEFKXNFQVAIIFW-CLOONOSVSA-N 496.405 3.998 0 40 JHAB biogenic O=C(/C=C/c1ccc(Br)s1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12976939 WAOJUSPZDAJXCU-SOFGYWHQSA-N 475.817 3.710 0 40 JHAB C[C@H](NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)CCCC2 12993063 UYDYTRUESKJMFH-SFHVURJKSA-N 463.578 3.822 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc3c(c2)CCC3)c1 13057033 MLTMIPFNPLBUNZ-UHFFFAOYSA-N 477.652 3.607 0 40 JHAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)CNC(=O)c3cccs3)c2C)cc1 13108303 NTDWBRFDHSXATF-UHFFFAOYSA-N 454.548 3.574 0 40 JHAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2 13121071 MTYCRJKEBUKYDW-GOSISDBHSA-N 463.607 3.771 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccccc1OC)N1CCN(c2ccccc2OC)CC1 13504158 ISZJBCFWFUSWTD-HSZRJFAPSA-N 450.587 3.747 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OCC)cc1 13507161 PLSQCSWSVITPER-XMMPIXPASA-N 469.582 3.837 0 40 JHAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507315 OLACMOOFUXMUEC-RUZDIDTESA-N 490.560 3.636 0 40 JHAB COc1ccc(CN2CNc3c(c(=O)[nH]c(=S)n3CCc3ccc(OC)c(OC)c3)C2)cc1 13576729 IXMBEMJWQHHTSK-UHFFFAOYSA-N 468.579 3.560 0 40 JHAB CSc1cccc(N2C[C@@H](C(=O)OCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)CC2=O)c1 14244335 KZZOZANMKGGMLS-ZDUSSCGKSA-N 484.969 3.669 0 40 JHAB O=C(Nc1nn2cc(-c3ccccc3)nc2s1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 14706861 IJRZZIRGYTWYIF-UHFFFAOYSA-N 485.566 3.636 0 40 JHAB CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14750724 QZBUMAQTJWTAJJ-CQSZACIVSA-N 452.001 3.611 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 14861885 NOUAFPXPUYBXSO-QGZVFWFLSA-N 454.486 3.993 0 40 JHAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C(=O)OC)cc2)cc1 15922155 QYNAMBUDSPVWOJ-XMMPIXPASA-N 494.569 3.626 0 40 JHAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc23)cc1 15955491 PHZWWOLPNCUKGT-RUZDIDTESA-N 459.454 3.790 0 40 JHAB biogenic C[C@H]1CN(C(=O)COc2ccc(Cl)cc2)[C@H](C)CN1C(=O)COc1ccc(Cl)cc1 17130643 YCWHVCCALUQPIZ-IYBDPMFKSA-N 451.350 3.899 0 40 JHAB O=C(COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc2nsnc12 19078393 YCMQOAYFZVQUOO-FQEVSTJZSA-N 460.515 3.734 0 40 JHAB CC(C)Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 19852554 HRPAMYOWSPYFGH-UHFFFAOYSA-N 472.640 3.621 0 40 JHAB O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 20035221 YXWMFCCBXBWLQA-UHFFFAOYSA-N 475.614 3.786 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 20237509 MKSOGORHFLURBX-UHFFFAOYSA-N 451.759 3.738 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 21226950 GQRNOXDPYDOJEG-KRWDZBQOSA-N 484.512 3.831 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)[C@H]1c1ccc(OC)cc1 22699695 VJVOGGKMKWPPON-AZGAKELHSA-N 477.605 3.806 0 40 JHAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)Nc1ccccc1C(=O)NC1CCCC1 22913871 MDLRUXZGHHIKCV-UHFFFAOYSA-N 477.634 3.725 0 40 JHAB Cc1c(N2C[C@](O)(c3ccc(Br)cc3)[N+]3=C2CCCCC3)c(=O)n(-c2ccccc2)n1C 27525268 CXEFCNUUXLDZJV-VWLOTQADSA-N 496.429 3.897 0 40 JHAB CN(CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1cccc(Cl)c1Cl 28659029 HZMDPNFGQSNXRD-UHFFFAOYSA-N 459.395 3.525 0 40 JHAB CS(=O)(=O)Nc1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1Cl 29310072 UGQNEZQMAXMVPM-UHFFFAOYSA-N 450.948 3.594 0 40 JHAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 30853306 STQHHJUWWXLGAH-UHFFFAOYSA-N 481.574 3.778 0 40 JHAB CC[C@@]1(C)Cc2nc3sc4c(=O)n(CC(=O)NCCc5ccccc5)cnc4c3cc2CO1 32074341 HKYFNENTWIQPMQ-VWLOTQADSA-N 462.575 3.607 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CC=C(c2ccccc2)CC1 33029117 WVIOWMRQOBKZAJ-FQEVSTJZSA-N 460.983 3.727 0 40 JHAB CCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1=O 38653043 DFFCNGYLIYYFDM-UHFFFAOYSA-N 460.412 3.960 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 44846903 KLJMRCKJFAHHGD-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)c1 57316135 YEQSSVMLODKYFN-UHFFFAOYSA-N 484.622 3.531 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1F 57492015 XIDHAWWFDVJNFZ-UHFFFAOYSA-N 459.886 3.654 0 40 JHAB O=C(C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1)N1CCOCC1 65130691 LEAPDMYISSFLTH-UHFFFAOYSA-N 453.930 3.527 0 40 JHAB C[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Br)cc4F)c(=O)c3s2)C1 67226153 VWNGNMIOVJZYFH-NSHDSACASA-N 480.363 3.630 0 40 JHAB COc1ccc(CC(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3CC3CCCCC3)cc2)cc1 67896470 QYPWMDQSBFENRN-SHQCIBLASA-N 466.578 3.718 0 40 JHAB biogenic,in-vitro CN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@@H]2C1=O 96299590 VZVLDZHHXJSNSA-DSZDGCDSSA-N 485.971 3.528 0 40 JHAB CCc1c(C)nc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1OC)N=C(Nc1ccc(OC)cc1)N2 101981774 MQMGJKQGVFTQCP-QFIPXVFZSA-N 479.537 3.589 0 40 JHAB O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nn(Cc2ccc(Cl)cc2Cl)cc1Br 102014838 NHIVRFMPWXCPCV-ZQDZILKHSA-N 471.138 3.668 0 40 JHAB COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 113938255 OBCWTGJADZQAOE-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB CCCCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(C)C)cc1 135646792 YFFWUDLNTSJFKM-BKSPAHHJSA-N 464.610 3.983 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218404882 SDXDJTYHBKOFND-VQTJNVASSA-N 464.967 3.955 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC(C)(C)C)cc1 223089926 JYKJPMWZOLNCCZ-SFHVURJKSA-N 454.567 3.731 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1C(C)C 223337311 YYKZCGVNLWJKSQ-QGZVFWFLSA-N 465.591 3.756 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cccc(Br)c1 223641053 IQDIPCYXFIRTRC-UHFFFAOYSA-N 474.380 3.840 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(OC)cc2)cc1)S(C)(=O)=O 224701116 INBWRECPRJZUTO-UHFFFAOYSA-N 498.601 3.869 0 40 JHAB CS(=O)(=O)N[C@H](CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1 225944346 BOSPVKHJIUYSPS-HXUWFJFHSA-N 478.977 3.626 0 40 JHAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 226022545 HRWBLFRANACPON-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 247936597 SMOKTNLPARAYGW-RGUAHJAXSA-N 455.942 3.936 0 40 JHAB CC(C)c1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1 257226638 FLMCSJOGPNMXQW-AVRDEDQJSA-N 489.016 3.525 0 40 JHAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 260907990 VVDQKJNOTSFMHU-AVRDEDQJSA-N 482.558 3.590 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1Cl 408551432 HWAAFGUFZSYOQE-JTQLQIEISA-N 451.759 3.639 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)N1CCOCC1 408605872 NTGRDNMSKBEXJI-CYBMUJFWSA-N 492.903 3.786 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)c(OC)c1 408612597 SWLUXZTVFBNGBW-INIZCTEOSA-N 462.568 3.721 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408656320 HOPPGCGMTOOJDW-GEQRKYNNSA-N 488.540 3.579 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408669661 RTCWHRKPTUBUKJ-LZQZEXGQSA-N 464.905 3.754 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408802178 XLNKPZVREZQKRL-CVGPFBNFSA-N 480.561 3.725 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 409004007 WCBXIJGOVYXVCY-QFIPXVFZSA-N 454.548 3.541 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1c(C)cccc1C 409051436 COHAVMIHPHHBBO-UHFFFAOYSA-N 481.622 3.958 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(F)c(Cl)c1 409149004 VRUPAEUTRIOSJV-NSHDSACASA-N 469.694 3.776 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)c1 409315465 JLWKZQOTVUYSFW-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB O=C(NCc1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1 516358494 ZORHAOWTOMBALG-XMMPIXPASA-N 483.528 3.863 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)c1 524729299 NBAFSROISPXMRR-XMMPIXPASA-N 454.486 3.789 0 40 JHAB biogenic Cc1c(CC(=O)NCC[C@H]2C(=O)Nc3ccccc32)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 526052402 DOZJVLHGPJDCSI-GOSISDBHSA-N 460.530 3.990 0 40 JHAB Cc1cc(Nc2ccc(F)cn2)nc(C2CCN(CC(=O)Nc3ccccc3OC(F)F)CC2)n1 585180216 KGHDHHNGILYHJR-UHFFFAOYSA-N 486.498 4.482 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4nc(-c5ccc6c(c5)OCO6)no4)C3=O)ccc2c1 588349331 NIOVVMSCLGGLNN-VWLOTQADSA-N 472.457 3.594 0 40 JHAB Cc1nc2sccn2c1CN1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643569906 VEAMUFSTAIHSKI-UHFFFAOYSA-N 463.563 3.858 0 40 JHAB O=C(NCCCN1CCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583496 DNPBEANDIVQFJC-UHFFFAOYSA-N 477.653 3.998 0 40 JHAB COc1ccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549168521 XFYDWAMJJYKFOD-XMMPIXPASA-N 475.589 3.550 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 652670 JPYYKXXFDMGJQA-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 880730 UKWYTZVPEPUAKA-OAQYLSRUSA-N 498.584 3.898 0 40 JHAB Cc1ccc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 913827 KJBZYIIWTUURCI-UHFFFAOYSA-N 454.548 3.741 0 40 JHAB COc1cc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)ccc1OCc1ccccc1 1223106 JGANBPPMLIYNBO-UHFFFAOYSA-N 482.544 3.768 0 40 JHAB COc1cccc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)c1 1785947 DCEYIUZAOPPQHR-UHFFFAOYSA-N 452.467 3.717 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 2443424 JBBVYRMDYSDCJB-PBWVOLNLSA-N 475.854 3.790 0 40 JHAB Cc1sc(NC(=O)c2ccc(C(=O)Nc3sc(C)c(C)c3C(N)=O)cc2)c(C(N)=O)c1C 2745246 AVWIPUZKUPPRAS-UHFFFAOYSA-N 470.576 3.746 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)sc2c1CCCC2 3190458 MYTYEDSLGZIWMR-SFHVURJKSA-N 476.620 3.986 0 40 JHAB CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)c12 9034022 LWNQEXOZWXXNMZ-NRFANRHFSA-N 474.513 3.650 0 40 JHAB biogenic Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3)nn12 9142259 MPIDJJKCPOBIBB-UHFFFAOYSA-N 466.592 3.753 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC[C@@H]1COc2ccccc2O1 9222835 WFBIFIKCZORDCW-GOSISDBHSA-N 462.531 3.635 0 40 JHAB O=S(=O)(N1CCCCCC1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 9337886 NQGTUBIGGNEQLA-UHFFFAOYSA-N 457.625 3.601 0 40 JHAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)n1C[C@H]1CCCO1 9379157 AOMXVTULNZSZSZ-LJQANCHMSA-N 477.652 3.829 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3cccc(F)c3)C2)cc1 9380779 GKRXTNJBHWTGJY-QFIPXVFZSA-N 491.541 3.876 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncnc3sc(CC)cc13)n2CCC 9441238 KFUMHDQFYGGOAE-UHFFFAOYSA-N 458.613 3.956 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(C)c2)ccc1N1CCOCC1 9545645 FXSQGCZIGFUTQH-UHFFFAOYSA-N 481.574 3.893 0 40 JHAB O=C(c1ccccc1)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 9605861 LJBJEKYJXJEPHG-HSZRJFAPSA-N 463.555 3.512 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1F 9740886 XJQFFNIJGARFIB-LJQANCHMSA-N 473.931 3.574 0 40 JHAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 9945427 CHPQBSUGTXJYOS-UHFFFAOYSA-N 459.549 3.546 0 40 JHAB CN(C)C(=O)Oc1c(I)cc(I)c2cccnc12 9968755 WWYKGBDZWUIBQX-UHFFFAOYSA-N 468.032 3.504 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Br)cc1 10010111 DFUDKPXBJSLWDJ-UHFFFAOYSA-N 455.399 3.964 0 40 JHAB C[C@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)cccc2[C@H]1C 10025572 RNOMPZDWQCQYEH-QWHCGFSZSA-N 485.425 3.542 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 10109502 WFDRCYWPCWPELT-RBISFHTESA-N 485.540 3.742 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10217864 UZCMVILHLYLZQT-UHFFFAOYSA-N 460.534 3.638 0 40 JHAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 11369631 WYJWJTQWGKWAAF-KBMIEXCESA-N 474.542 3.802 0 40 JHAB CC1CCN(c2nnc(SCC(=O)Nc3ccc(N4CCCC4=O)cc3)n2C2CC2)CC1 11424512 WKVPQZUSFAMQLY-UHFFFAOYSA-N 454.600 3.707 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3sc(C(=O)c4ccc(OC)c(OC)c4)c(N)c32)ccc1O 12276227 ITJGATMXSUWDNT-ZDUSSCGKSA-N 454.504 3.767 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21 12376447 HJRPWMQCDYZUOL-DOUCHOMGSA-N 463.537 3.713 0 40 JHAB CSc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1S(=O)(=O)c1ccc(C)cc1 12415213 CIPGTDGERHDBIR-UHFFFAOYSA-N 458.609 3.892 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 12550424 IVOGBBQDENWKCV-UHFFFAOYSA-N 499.614 3.549 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1 12569210 MBBGHWCMWCZIKU-UHFFFAOYSA-N 471.579 3.967 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)C(=O)Nc2ccc(C)cc2)cc1 12641765 DHAFLJSYPSXVSS-LOSJGSFVSA-N 493.604 3.750 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@H](c2ccco2)N(C)C)c1 12691351 ZOXYXDPPZKSVCW-HNAYVOBHSA-N 498.443 3.638 0 40 JHAB COc1ccc(-c2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2C)cc1 12751187 ONFQBFUKRHSIJL-KRWDZBQOSA-N 490.607 3.771 0 40 JHAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4ccc(OC(C)=O)c(C)c4oc3=O)c2c1 12894057 YOMCTQVCDWVAAM-UHFFFAOYSA-N 462.502 3.726 0 40 JHAB biogenic CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2)CC1 12905935 UHSYHNDWGPBXAP-JOCHJYFZSA-N 460.043 3.972 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495832 RICNOQBXRSZFNP-XMMPIXPASA-N 488.592 3.582 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1cccc(OC)c1 13502470 VYBHUMMIEIDQLP-RUZDIDTESA-N 475.549 3.719 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507474 OLOBIPXEMPHBGU-DEOSSOPVSA-N 481.524 3.961 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 13598286 JHWOSMNOEHWTFR-UHFFFAOYSA-N 455.518 3.636 0 40 JHAB Cc1cc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)ccc1NS(=O)(=O)c1ccccc1 13677222 NUFWCBLVLKXVGU-HXUWFJFHSA-N 493.585 3.957 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13680301 KYDBHCWOECXAMY-HNNXBMFYSA-N 485.389 3.961 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13984666 YKOFPPLXBNVHIG-JOCHJYFZSA-N 470.591 4.000 0 40 JHAB O=C([C@@H]1CN(C(=O)c2cccc(OCc3ccccc3)c2)c2ccccc2O1)N1CCOCC1 14239150 KJERMRWMMUSALY-VWLOTQADSA-N 458.514 3.532 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 15018586 GOLRSZCFGVUOFQ-FOOJEKODSA-N 492.597 3.596 0 40 JHAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2ncccn2)CC1 15307976 IBQHOCRUXCBOCO-UHFFFAOYSA-N 479.466 3.706 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCCO3)c1 15557506 KRPDQLFAUFOBLN-UHFFFAOYSA-N 472.950 3.866 0 40 JHAB COc1cccc(CNC(=O)Cn2nc3c4cc(F)ccc4n(Cc4ccccc4F)cc-3c2=O)c1 15722154 LIAKBMOIDFMIOP-UHFFFAOYSA-N 488.494 3.954 0 40 JHAB CN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 16187711 WELDZCIUJVLONE-UHFFFAOYSA-N 473.392 3.975 0 40 JHAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 16700080 GYUOFYJFVJDUAQ-VLOXRPPESA-N 498.626 3.656 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCc4ccccc4Cl)c3N)n2)cc1 16954827 BZLFJELEQXEQEV-UHFFFAOYSA-N 484.969 3.883 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(Cl)c(Cl)c1 17189732 QNXJVTNORSHPCJ-UHFFFAOYSA-N 455.301 3.552 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1nc2ccccc2c(=O)[nH]1 18271902 OSCBXHHXMIJGDQ-CQSZACIVSA-N 467.478 3.781 0 40 JHAB C[C@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18541972 WQVBDKCQJRWBKD-HNNXBMFYSA-N 463.567 3.547 0 40 JHAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 20046676 QHQXAKNJFKKARV-SFHVURJKSA-N 452.960 3.929 0 40 JHAB COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 21492022 VFNNKQVCBMSVEB-UHFFFAOYSA-N 480.999 3.515 0 40 JHAB CN(CCCC(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1)S(=O)(=O)c1cccs1 22619691 SGSKSDXZAMVQLZ-IBGZPJMESA-N 470.060 3.756 0 40 JHAB O=S(=O)(c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccccc2)nc1)N1CCOCC1 22813421 YQPKNVHNQGZHMO-UHFFFAOYSA-N 475.574 3.567 0 40 JHAB CCC[C@H](c1nnnn1C1CCCC1)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 22928399 JCPUXZVAUCEJHK-XMMPIXPASA-N 493.656 3.614 0 40 JHAB COc1cc2nc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)[nH]c(=O)c2cc1OC 23968721 XMCCDZUNFWQCQK-CYBMUJFWSA-N 485.591 3.732 0 40 JHAB O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 29796839 ZALNKZHCKPZZQX-OAQYLSRUSA-N 489.553 3.996 0 40 JHAB CC(C)N(C(=O)[C@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(C)C 32774295 FSURNJOHTUMFCB-INIZCTEOSA-N 450.532 3.817 0 40 JHAB O=C(c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCCN(Cc2ccccc2)CC1 32869045 LSWJCSHPBBJGJH-UHFFFAOYSA-N 495.670 3.843 0 40 JHAB CN(CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br)c1ccccc1F 40156985 RTPFOXKKXLAGLV-UHFFFAOYSA-N 498.418 3.629 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccccc2)cc1 44838664 APLDGJZKURONRO-UHFFFAOYSA-N 490.585 3.783 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1 51316779 TYLKAAPYZUHPBM-UHFFFAOYSA-N 457.462 3.517 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)c1 57426841 KTJLVIFOEZAFLZ-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)N[C@H]1CCc2ccccc21 57473169 SCCIEJOZLHAJLI-QFIPXVFZSA-N 459.933 3.669 0 40 JHAB COc1ccc(OC)c(-c2csc3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)n23)c1 64788079 SNKOMHQKNLEACM-UHFFFAOYSA-N 494.548 3.542 0 40 JHAB COc1cccc(-n2nnc(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)c2-c2ccncc2)c1 67261785 MEMBZDMYQMJZDD-INIZCTEOSA-N 459.506 3.846 0 40 JHAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(Cl)ccc2Cl)c(=O)c1CCO 67301159 YZDIUXHWUKDEFT-UHFFFAOYSA-N 450.297 3.838 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCc1ccccc1F 67318268 ZZUZLDRAQLHEOV-UHFFFAOYSA-N 455.449 3.569 0 40 JHAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)[C@@H]3CC(=O)N(CC(C)C)C3)cc2Cl)n1 70005414 IVUDXINRAPLWCU-DLBZAZTESA-N 459.978 3.796 0 40 JHAB Cc1sc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)c(C(N)=O)c1-c1ccccc1 70036454 WGDDENITWGMPCD-SANMLTNESA-N 488.569 3.760 0 40 JHAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc21 71772651 DASHVLSMACEUDE-OAHLLOKOSA-N 488.997 3.560 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)c2cc1C 89608954 WLHPVXBJNZHXQO-UHFFFAOYSA-N 466.603 3.795 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1Cc1nc(CNC(=O)c2ccccc2)no1 89662019 SGVOPOIASKVKJJ-WOJBJXKFSA-N 469.586 3.754 0 40 JHAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 89857708 IOBHDEBXDCKBAF-ZTKZEQJYSA-N 491.525 3.840 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CCCNC(=O)/C=C(\C)C23CC4CC(CC(C4)C2)C3)CC1 96133986 WLHLJABQITZWLH-WOJGMQOQSA-N 459.631 3.783 0 40 JHAB CC(C)(C)c1ccc(C(=O)NC[C@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1 100027537 JGXCPHUZFMAUPC-AXMKBWGCSA-N 464.949 3.881 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 100664200 YTYVWKQNBOUIQA-VXMFOPDDSA-N 455.510 3.901 0 40 JHAB O=C1[C@H]2ON(c3ccc(Br)cc3)[C@@H](c3cccnc3)[C@@H]2C(=O)N1c1ccccc1 100869463 RYSRMNZBRQVREE-UFYCRDLUSA-N 450.292 3.895 0 40 JHAB O=C(Nc1ccccc1)C1CCN([C@@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1 101490910 OWAJWXGMESTMHF-LJQANCHMSA-N 461.440 3.568 0 40 JHAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102732839 MGSRZZZNMSSJNF-CQOQZXRMSA-N 488.496 3.762 0 40 JHAB C/C=C/c1ccc(OC[C@H](O)Cn2c(=O)c(-c3ccccc3)[n+]([O-])c3ccccc32)c(OC)c1 103006927 YMXDICPBWGUQHC-IMRRZOKOSA-N 458.514 3.784 0 40 JHAB Cn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCCC1 199408295 QYYFGAHWPPBARW-RTBURBONSA-N 452.555 3.963 0 40 JHAB O=C(COC(=O)c1cccnc1SCC(=O)N1CCCC1)c1ccc(Br)cc1 215690379 DZPYQEWPAAHACD-UHFFFAOYSA-N 463.353 3.598 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223043896 OAHFVVLUMNVCRV-RTBURBONSA-N 494.057 3.746 0 40 JHAB Cc1cc(C)c([C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C 223485005 BBIZOIZCZNMPOC-IBGZPJMESA-N 460.596 3.807 0 40 JHAB CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)s1 224643936 FRLZTRTZIXYETQ-MRXNPFEDSA-N 497.023 3.817 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 224704064 XHNYHMBPIJQPFL-UHFFFAOYSA-N 473.614 3.529 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224851792 BRNNMZRHFIHVGS-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1 224979494 UJHRVJQNCDSPAB-UHFFFAOYSA-N 458.565 3.641 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccc(Cl)cc1 225112183 VAKHJBJOWJLOHV-UHFFFAOYSA-N 481.014 3.651 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225179406 XVVOFOBKZKLMFL-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1 225937062 AFXJVNHOSZLANF-INIZCTEOSA-N 461.035 3.690 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)c2ccccc21 257209224 BPMJHFULPAJOPH-OAQYLSRUSA-N 450.926 3.936 0 40 JHAB CCN(C(=O)c1ccc(-n2cccn2)nc1)[C@@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 257312210 UMWMCYQSYLQKIN-XMMPIXPASA-N 459.594 3.943 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260804195 RCMCXCYSYZOWTG-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260869624 AVUOJAKQANJLGA-XXBNENTESA-N 491.629 3.622 0 40 JHAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408617164 IETKMJDZQBKRQY-UHFFFAOYSA-N 467.378 3.592 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c(C)c1 408641533 CPCSQYQDCKBEBT-IBGZPJMESA-N 461.470 3.895 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)c1 408646124 VONZGUYASZRRKT-HDRMWAHZSA-N 496.563 3.819 0 40 JHAB C[C@H](C(=O)NCc1ccco1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408672125 ZOJTZPHAYWUJBT-FFRIZQARSA-N 495.362 3.878 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)c(OCC)c2)C1=O 409014175 GCHVHKLYSIYBHI-RSYJBZMQSA-N 458.330 3.844 0 40 JHAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409070751 ZEINDKAEHAEIQE-VIZOYTHASA-N 451.262 3.651 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1 409361820 RLKBDZQSSLFUGM-NDENLUEZSA-N 468.531 3.920 0 40 JHAB Cc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1 409387294 IFLFWTPHXCJCOT-UHFFFAOYSA-N 486.977 3.884 0 40 JHAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@@H]1c1ccccn1 643558564 QNGJNSVLQKUDRK-RUZDIDTESA-N 490.648 3.749 0 40 JHAB O=C(NCCN1CCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583736 JIZLXIOZVUNWGQ-UHFFFAOYSA-N 492.664 3.978 0 40 JHAB CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 1294016 FUXPNXHQNNNBIY-UHFFFAOYSA-N 466.300 3.646 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)C(C)C)cc1 2157993 LGKWQNBJJNOKQP-JOCHJYFZSA-N 469.559 3.807 0 40 JHAB biogenic O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1nc(-c2ccccc2)cs1 3254720 QUMCAXORKZQYPV-UHFFFAOYSA-N 485.587 3.780 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 3446493 WDCRXNGLIOWFOF-UHFFFAOYSA-N 470.598 3.886 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3598080 MMAYGOGTLOTTBW-UHFFFAOYSA-N 470.934 3.750 0 40 JHAB CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 4237457 JFYIZNRIZJNNJV-GOEBONIOSA-N 456.486 3.573 0 40 JHAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 6226205 AZRWVQLSHCOMMO-BUDOKORBSA-N 489.380 3.811 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCCc2ccccc21)OCO3 8582498 WAOIZIWIJZDWOZ-AREMUKBSSA-N 492.539 3.834 0 40 JHAB aggregator COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C)cc1 8613982 KCGQTUIHMUOOMY-UHFFFAOYSA-N 450.516 3.785 0 40 JHAB C[C@H](CCc1ccco1)NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 8719548 SAVZVUOQSYUVJR-QGZVFWFLSA-N 470.547 3.993 0 40 JHAB CC(C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 8742970 GTBYYVAKXYVRHX-KSEOMHKRSA-N 480.565 3.666 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 8746324 WZQGYKXKDOQUGP-UHFFFAOYSA-N 460.563 3.609 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1 8816366 FEZPKPJQNSLKEQ-YBFXNURJSA-N 463.421 3.624 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)o3)s2)cc1 8822194 JGTZKOADSIAIBS-UHFFFAOYSA-N 496.368 3.835 0 40 JHAB COc1cccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)c1 8876265 GINOJRVUBZLCAZ-VRUMLPLGSA-N 495.645 3.891 0 40 JHAB biogenic O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N(CCc1ccccc1)Cc1cccs1 9057904 BOXSCWVBDUNDAO-AREMUKBSSA-N 459.571 3.713 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3ccco3)C2)cc1 9260299 SGSNODIYEMETIF-LJQANCHMSA-N 479.967 3.845 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2-c2ccccc2F)cc1 9283157 QWBBZHHTXXDJBX-UHFFFAOYSA-N 483.550 3.973 0 40 JHAB CCOc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)c(Cl)c4)c3n2)ccc1OC 9346604 YTFDDEOFULRATI-UHFFFAOYSA-N 474.304 3.589 0 40 JHAB CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3noc4ccccc34)c21 9409308 KWQRUWRKBFHAPG-UHFFFAOYSA-N 450.314 3.690 0 40 JHAB O=S1(=O)C[C@H]2[C@H](C1)N(c1cccc(Cl)c1)C(=S)N2Cc1ccc(Br)cc1 9422605 WLDFULSCWXYWER-IRXDYDNUSA-N 471.829 3.875 0 40 JHAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C2CC2)cc1 9454729 USPBONSXGBNEFQ-RUZDIDTESA-N 484.618 3.825 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-c2nc3ccccc3s2)o1 9459916 HBODPWPQMFRTPP-UHFFFAOYSA-N 499.570 3.838 0 40 JHAB O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9492850 DAOLTHOYHCKIQK-UHFFFAOYSA-N 471.362 3.502 0 40 JHAB COc1ccccc1C(=O)COC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C 9590598 AHVGDICPQBSIDW-UHFFFAOYSA-N 454.548 3.969 0 40 JHAB O=C(NCCCn1ccc2ccccc21)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9671194 BFHCXUFGPMLDOG-XSFVSMFZSA-N 451.592 3.860 0 40 JHAB O=C(CCCSc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9672079 WOABPILYLGWJGH-UHFFFAOYSA-N 455.001 3.872 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)ccc21 9711910 PXCNTSFZXMECEX-UHFFFAOYSA-N 465.579 3.636 0 40 JHAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)C1=O 9728995 GRKYPAIOEJSFSA-UHFFFAOYSA-N 460.556 3.657 0 40 JHAB Fc1ccc(-c2noc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)n2)cc1 9789326 FPZSUWDPICAZBE-UHFFFAOYSA-N 456.478 3.724 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2C2CCCC2)cc1 9892373 SUKCZNRABZNPBZ-HXUWFJFHSA-N 453.470 3.721 0 40 JHAB Cc1nc(Cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)o2)cs1 10028513 XVSFPPNZGXYMSQ-UHFFFAOYSA-N 481.485 3.756 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1ccc(Oc2ccccc2)cc1 10111177 PNDFNTJSNQRRAL-UHFFFAOYSA-N 459.612 3.627 0 40 JHAB COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)c1 10272556 ZTRJHXWUBUPEBT-UHFFFAOYSA-N 487.603 3.640 0 40 JHAB CCOC(=O)c1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1 10755428 OGLYYKIONDMBSS-AWEZNQCLSA-N 479.605 3.574 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3)n2c1 11179280 HHHHPGAYGQIWHN-CYBMUJFWSA-N 468.004 3.533 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)C(=O)[C@H]2C)cc1 12731317 DQYHYCUYHSFBBS-TZIWHRDSSA-N 468.623 3.803 0 40 JHAB COc1cc(CNC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)ccc1OCc1ccccc1 12761889 ABUYDQVVSWASOB-UHFFFAOYSA-N 465.525 3.600 0 40 JHAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CN1C(=O)CC2(CCCC2)C1=O 12806235 IMNJSDNSEVVQDG-UHFFFAOYSA-N 493.560 3.994 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 12818071 NSHQEBRSFBHDIR-UHFFFAOYSA-N 478.876 3.795 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)ccc1C 12852648 KZZBCNXBTUPMAS-LJQANCHMSA-N 475.586 3.656 0 40 JHAB CC(C)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 12927397 WTMHIWINBTVQMV-QFIPXVFZSA-N 466.987 3.635 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)s2)cs1 13121216 DFUSLPUJPFZRPW-CQSZACIVSA-N 455.561 3.621 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 13130558 GJAFTNYFGZTYQI-UHFFFAOYSA-N 491.491 3.688 0 40 JHAB CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1 13151134 JDWRAZQEBBVBEV-UHFFFAOYSA-N 456.490 3.829 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3CCc3ccccc3)cc2c1 13494266 KDDKIBQVIDNEEZ-UHFFFAOYSA-N 495.587 3.753 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1Cl 13567117 UFCNZHPZZDMLBZ-HNNXBMFYSA-N 482.986 3.795 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1Cl 13670151 HFWBFUSNRKOWKF-CQSZACIVSA-N 475.007 3.692 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc4c(c2)OCO4)N2C=Cc4ccccc4[C@@H]32)cc1 13779167 WETSWUKPCWPWJD-QYOOZWMWSA-N 493.519 3.878 0 40 JHAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc2c1OCCO2 14250129 DTXXWVRKQZDKPB-UHFFFAOYSA-N 460.552 3.672 0 40 JHAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 14399692 YTENBCHIBIRWBQ-INIZCTEOSA-N 486.546 3.919 0 40 JHAB Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N1CCN(c3cccc(C(F)(F)F)c3)CC1)C2 14742745 AISXWRFVCMTZGL-FQEVSTJZSA-N 475.559 3.745 0 40 JHAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 15102288 ATQWEBTZWQUYMW-NRFANRHFSA-N 495.620 3.816 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 16682358 FNXXADMZKMXLGE-DLBLZJNESA-N 492.597 3.594 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)CCc4ccccc4)ccc32)cc1 16954478 UPQJCLQTJGPLCC-UHFFFAOYSA-N 486.615 3.821 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 17051413 RHQCFEFUQPBLLP-SFHVURJKSA-N 464.547 3.598 0 40 JHAB COc1ccccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18285466 CMJACODXRXWDKC-TXFWVUOCSA-N 453.494 3.883 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(Nc3cccc(OC)c3)s2)NC(=O)N[C@H]1c1ccco1 19181599 PYPSKFDTYQSBGH-KRWDZBQOSA-N 487.563 3.847 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 20014077 YTACYNRMIJRVIM-ZDUSSCGKSA-N 459.793 3.991 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1OCC 20244311 BPTFYXXLPRMHKI-IBGZPJMESA-N 477.627 3.591 0 40 JHAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)sc2c1CCCC2 21787898 KYGSADFPWPNOCU-UHFFFAOYSA-N 490.647 3.984 0 40 JHAB COCCOc1cc(NS(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)O)cc1OC 22134276 TYQOMCUSSARIOK-UHFFFAOYSA-N 456.325 3.588 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2ccc(OC)c(OC)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697337 LEHVKWHJPHITSX-AREMUKBSSA-N 481.568 3.950 0 40 JHAB COc1cccc(OCc2nnc(SCC(=O)Nc3cccc(-c4csc(C)n4)c3)n2N)c1 23065674 SXFMRSPUMPTHBH-UHFFFAOYSA-N 482.591 3.742 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1 23248749 AEECOCPFRIOESL-UHFFFAOYSA-N 450.564 3.874 0 40 JHAB Cc1ccc(-c2nn(CN(Cc3ccc(S(N)(=O)=O)cc3)CC(F)(F)F)c(=S)n2C)cc1 24528077 RNVKBDSZDPHTSN-UHFFFAOYSA-N 485.557 3.596 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1 24696648 QSTREVLREPVPDK-RTBURBONSA-N 482.606 3.767 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110658 AEYIIRCOAJQDPP-AWEZNQCLSA-N 485.389 3.945 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2N)cc1 27526075 BFRRLSGRSOEEAF-UHFFFAOYSA-N 454.339 3.617 0 40 JHAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCN(CCO)CC4)C=C3C)o2)cc1 30883222 JGQPDGRXOCKCJK-LSQMVHIFSA-N 468.642 3.752 0 40 JHAB biogenic,in-vitro O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NCc1nnc2ccccn12 32524155 HPSHDGRCTVAKBG-UHFFFAOYSA-N 459.510 3.525 0 40 JHAB Cc1nc2c(C(=O)Nc3ccc(N(C)C)cc3)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 32616510 PGNSFUXINVRYTP-SFHVURJKSA-N 479.562 3.678 0 40 JHAB Cc1ccc(NC(=O)CSc2nc3ccc(Cl)cc3o2)cc1S(=O)(=O)N1CCOCC1 32738702 VHYUMFGZDMKLMT-UHFFFAOYSA-N 481.983 3.541 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2OC)CC1 33170191 ZXGXAHJVTULOMD-UHFFFAOYSA-N 479.606 3.941 0 40 JHAB CC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1)c1ccccc1 34737744 ABPKJKNRIUSEBM-IXFSTUDKSA-N 457.596 3.559 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 35829976 RIDLRYXCVLXCLQ-OJJQZRKESA-N 482.467 3.953 0 40 JHAB CCCN([C@@H](C)c1ccccc1Br)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 36392319 LLHDIPOVZQCXIU-HNNXBMFYSA-N 489.457 3.861 0 40 JHAB COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cnc4ccccc4n3)nc12 36707457 JEBJILUZQZYKIR-UHFFFAOYSA-N 477.590 3.926 0 40 JHAB O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)OCc2ccccc2)CCc2ccccc21 39433456 BRUOMVUULFFYIT-DQEYMECFSA-N 486.568 3.753 0 40 JHAB in-vitro CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(F)(F)F)c1 39995657 SRQNHKKZYAXZHL-IBGZPJMESA-N 490.475 3.661 0 40 JHAB CC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCc3ccccc3COC(C)C)cc21 40156727 SHODPBJNKYQZGR-UHFFFAOYSA-N 481.412 3.762 0 40 JHAB CCOc1ccc(NC(=O)c2nnc3c(-c4ccc(OC)c(OC)c4)c(COC)nn3c2C)cc1 40372648 SQJTTZCITLUEFL-UHFFFAOYSA-N 477.521 3.914 0 40 JHAB CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(OC)c(OC)cc1OC 40485051 KBIDHCXULDCYHC-QFIPXVFZSA-N 465.510 3.630 0 40 JHAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(F)cc3)CC2)c1 49001726 LGBAFCCCONGEDF-UHFFFAOYSA-N 475.567 3.659 0 40 JHAB O=C(Cn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3)NCCOc1ccc(Cl)cc1 64814487 UNJBOGDWZROVIY-UHFFFAOYSA-N 455.820 3.675 0 40 JHAB Cc1ccc(C)c(N2CCN(C(=O)c3cnn4c(-c5ccc6c(c5)OCO6)ccnc34)CC2)c1 65026749 GKHFNPYRCKANEM-UHFFFAOYSA-N 455.518 3.704 0 40 JHAB CCOc1ccc(Oc2cc(CNC(=O)c3ccc(=O)n(Cc4ccccc4)n3)ccn2)cc1 70019534 IWABWVBJLPDUSV-UHFFFAOYSA-N 456.502 3.808 0 40 JHAB COc1cccc2c1ccn2CCNC(=O)CCC(=O)Nc1nc(C(=O)O)c(CC(C)C)s1 95479223 LZLLGXDAZLKHHQ-UHFFFAOYSA-N 472.567 3.538 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422246 GFNLWRVFGHIACM-MMGVRFDJSA-N 496.563 3.802 0 40 JHAB CCOC(=O)[C@@H]1CCCN([C@H](c2ccc(OCC)c(OC)c2)c2sc3nc(C)nn3c2O)C1 102879028 YEEAFOJBHJZCJG-VQIMIIECSA-N 474.583 3.577 0 40 JHAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Oc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 105512802 OLFPVKJVIUKJQY-FGZHOGPDSA-N 463.493 3.955 0 40 JHAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C)c1ccc2c(c1)CCCC2 223112734 PEVNWYLXJPORCY-RUZDIDTESA-N 469.651 3.691 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223737571 HSBVXTDBZBMTGO-FGZHOGPDSA-N 465.531 3.966 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 223802415 IXXAFDDJADVWLN-UHFFFAOYSA-N 454.548 3.984 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 223998173 ACOQHYVBGBNOLX-UHFFFAOYSA-N 458.458 3.662 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 224087584 MALRRIWHNSBCIB-QFIPXVFZSA-N 499.677 3.588 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224125969 PLYRPFAEIAFSAQ-DEOSSOPVSA-N 485.650 3.627 0 40 JHAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 224231205 AXKWNJFLEHANQR-RUZDIDTESA-N 480.586 3.542 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3cccc(Cl)c3)s2)cc1 224538264 RWYNQIJBTGKDLN-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCCOc1ccccc1 224564901 MNAVGRKPVJLQQF-UHFFFAOYSA-N 487.375 3.820 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCCC1 225346035 HJMSIYJCGZIJLX-UHFFFAOYSA-N 478.983 3.904 0 40 JHAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(Cl)cc(N2CCOCC2)n1 225996986 BLYOGEKDGMFYIC-UHFFFAOYSA-N 482.437 3.655 0 40 JHAB O=C(c1ccc(-n2cccn2)nc1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 257272433 NCKGOEMOKKHSKW-GOSISDBHSA-N 462.941 3.895 0 40 JHAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1ccc(F)cc1 257283495 OYOUYVZTENETNF-JOCHJYFZSA-N 479.556 3.668 0 40 JHAB CC(=O)N1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)[C@H](c2ccc(OC(C)C)cc2)C1 257326961 WZGVORKKTIJAOM-VWLOTQADSA-N 463.578 3.642 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1 257340449 ZGEWVCIGGPWPKR-UHFFFAOYSA-N 488.003 3.945 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)S(C)(=O)=O)cc1 260746386 WRQXHTSCUDNUEJ-NRFANRHFSA-N 460.596 3.968 0 40 JHAB COc1ccc(C(=O)N2CCN([C@H](CCC(=O)O)c3ccc(F)cc3)CC2)cc1Br 408606456 HYEYHFUSTMUVFG-LJQANCHMSA-N 479.346 3.961 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1OC 408608450 LPZDMAQSCGAANF-MRXNPFEDSA-N 462.568 3.721 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3OC)cc2)c1 408611480 XCYTYKSGYGMHBC-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408654662 GIUNWVOQASVRTR-NRSPTQNISA-N 458.514 3.718 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408667479 UCBNTVSSIUWJIZ-XOHXRVGDSA-N 488.540 3.792 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409069228 MAHCNVWIUKSDMY-SXOMAYOGSA-O 485.608 3.866 0 40 JHAB CCc1cccc(CC)c1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 409138801 IEFSNDPYNOZIEZ-UHFFFAOYSA-N 486.375 3.821 0 40 JHAB CCCn1nccc1C(=O)N1CCCN(C)CCCN(C(=O)CC)c2cc(F)c(F)cc2C1 643581636 ZCPANLCHUSSTEF-UHFFFAOYSA-N 461.557 3.682 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1O 638728 MLNWYYVAIGTRHX-OVCLIPMQSA-N 482.249 3.628 0 40 JHAB O=C(Nc1ccc(I)cc1)[C@H]1CSCN1C(=O)OCc1ccccc1 862020 OHEOOEBZGQEBGP-MRXNPFEDSA-N 468.316 3.941 0 40 JHAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 917047 XEEZTMLBPKWGHX-UHFFFAOYSA-N 496.516 3.796 0 40 JHAB COc1ccc(Cc2nnc(NC(=O)c3ccccc3I)s2)cc1 1098008 JODBACCFGGTNFJ-UHFFFAOYSA-N 451.289 3.994 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 1289479 MMFDTYJQJZZPGJ-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB O=S(=O)(c1ccc(Nc2nc(C3CC3)nc3c2nnn3Cc2ccccc2)cc1)N1CCCC1 1331279 PFIKFDGUKQGOGE-UHFFFAOYSA-N 475.578 3.675 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(SC)cc1 2182195 LKHGEKFGMFZJRR-PZHBDVNGSA-N 480.611 3.529 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC 3237624 ULRQKVDQUKFPSX-SNAWJCMRSA-N 461.339 3.603 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CC[C@H](C)C2 3409556 NFRLZTSKNQOZPJ-KBPBESRZSA-N 493.603 3.637 0 40 JHAB CC(C)N(CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O)C(C)C 3444876 MQZJOGWPNTWRND-UHFFFAOYSA-N 493.633 3.593 0 40 JHAB CCOc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)sc2c1 3517024 KDFQWHQJBQXARF-UHFFFAOYSA-N 461.565 3.740 0 40 JHAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCc2ccccc2C1 6144231 SOGLZKITURCYTA-QGZVFWFLSA-N 482.533 3.757 0 40 JHAB O=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCO2 8603586 TYUJFFNYBCTAQK-UHFFFAOYSA-N 496.928 3.855 0 40 JHAB COCCCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789628 YXXITLOQZNPPPP-DFBJGRDBSA-N 451.954 3.889 0 40 JHAB biogenic COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 8878673 YWFPNIGBXDRVRS-UHFFFAOYSA-N 499.928 3.830 0 40 JHAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8882371 WMNIPGMJJIIPDV-UHFFFAOYSA-N 478.599 3.748 0 40 JHAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccn1 8921230 ODWYMWBISHJIHH-QHCPKHFHSA-N 451.320 3.894 0 40 JHAB CCc1cc2c(=O)n(CC(=O)Nc3ccc(C(=O)Nc4ccccc4OC)cc3)cnc2s1 8983159 ODAOJYIOHJEALH-UHFFFAOYSA-N 462.531 3.920 0 40 JHAB CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995286 FKCMQRJNGGCTAF-UHFFFAOYSA-N 466.582 3.990 0 40 JHAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9090042 IJTBVAFVXLUVTK-SFHVURJKSA-N 481.556 3.895 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)c1 9095653 ALFRDFURMVYGNV-HXUWFJFHSA-N 469.607 3.716 0 40 JHAB Cc1c(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 9134279 FMXGZINZGZVTJZ-KRWDZBQOSA-N 465.527 3.703 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)NCc2ccccc2)cc1 9223855 YROSMHKBVPLSHS-UHFFFAOYSA-N 470.547 3.833 0 40 JHAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCCCC2)cc1Br 9238852 RVBAZMWWMWXSOQ-IRXDYDNUSA-N 466.405 3.519 0 40 JHAB COc1cc(OC)c(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1OC 9252088 OGBBEMGVKYYZNH-UHFFFAOYSA-N 460.465 3.924 0 40 JHAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3)C2)cc1 9380874 KJUGANDZSHNYOV-HSZRJFAPSA-N 469.588 3.988 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 9427006 REYKALCINYLMJD-UHFFFAOYSA-N 463.987 3.679 0 40 JHAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCSc4ccc(C)cc4)CC3)cc21 9469690 OYOWKMSZNBHGNV-UHFFFAOYSA-N 497.592 3.998 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)nnc2N2CCOCC2)c1 9549970 CXPPIRZHSXDNNT-TZIWHRDSSA-N 455.628 3.686 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 9634563 DLLSQIVYIKXIKZ-VLIAUNLRSA-N 482.352 3.869 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)CCC2 9671999 ZFIREICNPUPJCC-UHFFFAOYSA-N 464.609 3.549 0 40 JHAB CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2cc(S(N)(=O)=O)ccc21 9714000 ZEGMHPSALATGPW-UHFFFAOYSA-N 472.592 3.738 0 40 JHAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n2)cc1 9764316 OABJDBUHHNCXLD-UHFFFAOYSA-N 453.520 3.610 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9864907 HPWHBNQWBAFETN-UHFFFAOYSA-N 466.607 3.768 0 40 JHAB COCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)oc2ccccc12 9884919 LVFIOGIXVOBURP-UHFFFAOYSA-N 482.480 3.745 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccnc2)cc1 9934090 UKZLLWUMGYCEOH-QHCPKHFHSA-N 486.528 3.933 0 40 JHAB CCOc1cc(Br)c(CC(=O)N2CCN(c3nccs3)CC2)cc1OCC 10270267 UKOOIXABEWWJDA-UHFFFAOYSA-N 454.390 3.594 0 40 JHAB CCOc1c(Br)cc(Cl)cc1NCC(=O)NCC(=O)Nc1ccc(F)cc1 10945140 HJKBVJAPZGUMQG-UHFFFAOYSA-N 458.715 3.807 0 40 JHAB COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1 11137746 HXOZWVZFALAAKW-KRWDZBQOSA-N 462.502 3.990 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(N3CCC(C)CC3)n2Cc2ccco2)cc1 11374317 WWMSCZCDFIIVPF-GOSISDBHSA-N 469.611 3.961 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11658233 NHYKXJLQZONVIO-KRWDZBQOSA-N 453.358 3.640 0 40 JHAB Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444272 LNGZHFNHGYKXDN-UHFFFAOYSA-N 479.422 3.874 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)COc2ccc(F)cc2)c1 12522021 XEPBAAYPYZOKGP-UHFFFAOYSA-N 463.575 3.864 0 40 JHAB CN(Cc1cccc(Cl)c1)C(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 12602984 FBYFUHNKQIIJQF-UHFFFAOYSA-N 489.041 3.993 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1 12604549 XCRLERNLXIZCNF-GXDHUFHOSA-N 480.542 3.897 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(c3ccccc3)CC2)C(C)C)c1 12794240 WWFLXIYIENLGKO-RUZDIDTESA-N 499.677 3.878 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1Cc1ccccc1 12804447 ZQSLSWUZYFLQBG-UHFFFAOYSA-N 460.519 3.795 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1 12896722 YNXLQRHGFPIHIR-UHFFFAOYSA-N 463.559 3.782 0 40 JHAB COc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 12904714 JAJZSAOQMQEWSR-UHFFFAOYSA-N 491.635 3.570 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12922414 GLCYHPQIPNZIAY-UHFFFAOYSA-N 484.597 3.688 0 40 JHAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1 12922868 UYXXADSWAIMWFE-UHFFFAOYSA-N 452.458 3.830 0 40 JHAB CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)nc2ncccc2c1=O 12979678 JBBLLKODWHXFHF-GFCCVEGCSA-N 472.592 3.515 0 40 JHAB O=C(O)C[C@H](NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(Cl)cc1 13343148 KNWCTBKUKPIUAR-ZDUSSCGKSA-N 452.699 3.839 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)sc(C(C)=O)c1C 13425460 IKNGYMYCPXHZFQ-UHFFFAOYSA-N 469.548 3.986 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2)cc1 13501623 AULHFHAHGDVHPU-UHFFFAOYSA-N 466.563 3.528 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1 13503695 BCHOQOAQHTVENS-UHFFFAOYSA-N 466.488 3.737 0 40 JHAB Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1NS(=O)(=O)c1ccccc1 13683546 ZAIUIHMSQCMLSE-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 13842711 NYNUTUZVFWJBGN-IBGZPJMESA-N 481.549 3.638 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 13880780 VXTIGRBZJZMQLU-NDENLUEZSA-N 484.530 3.621 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc(OC)c1OC 13944333 ZCBSJZQJCQUMMJ-MRXNPFEDSA-N 482.562 3.954 0 40 JHAB CC(C)n1c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O 14069011 KMSOBMOFCRBTCH-IBGZPJMESA-N 450.608 3.802 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)COc1cc(C)c(Cl)cc1C(C)C)[C@@H]1CCS(=O)(=O)C1 14197790 WRNXQKQNCKHTKL-DLBZAZTESA-N 474.019 3.508 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCc2cc(O)c(OC)cc2[C@@H]1C 16041559 JVDMOXGTGOARJW-LBPRGKRZSA-N 457.914 3.880 0 40 JHAB biogenic CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(C(F)(F)F)cc3)co2)s1 16047748 REWTUYXZLSMMMJ-UHFFFAOYSA-N 471.438 3.980 0 40 JHAB COc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 18176465 ULCOMZJVPNYWTM-UHFFFAOYSA-N 477.892 3.906 0 40 JHAB O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 19923717 LXLJYIUZMHGZAJ-UXHICEINSA-N 467.953 3.908 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008325 FPDNHLKROIDSOA-VGOFRKELSA-N 456.539 3.601 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)n1 20041579 QZAXSBMEVZUDHT-UHFFFAOYSA-N 454.552 3.901 0 40 JHAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)CC3=O)c2c1 20407609 JWLBGNQKGBLHRZ-IBGZPJMESA-N 496.633 3.583 0 40 JHAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)C[C@@H](C)O1 21060585 KJSJELKVROBGQZ-IYBDPMFKSA-N 498.020 3.898 0 40 JHAB Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NCc3ccco3)c2n1 21655029 VSQBIDRYYAZGQZ-UHFFFAOYSA-N 455.474 3.640 0 40 JHAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCc1nc(-c2ccccc2OC)no1 22025020 CDKFHMUYOLCLDU-UHFFFAOYSA-N 459.572 3.820 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1N1CCCC1=O 22532676 QWPVPQWFXUGLGP-UHFFFAOYSA-N 456.305 3.527 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N[C@H]3S/C(=C\c4ccccn4)C(=O)N32)cc1OCC 22718588 YUHSSAAARQIASZ-KKPPNUOOSA-N 481.574 3.870 0 40 JHAB Cc1cc(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c(C)n1C[C@H]1CCCO1 22805130 CKEZMGKBHGPHBI-HXUWFJFHSA-N 452.624 3.894 0 40 JHAB O[C@@H](COC(c1ccccc1)c1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22924891 GRJRQMQJWJLTNA-RUZDIDTESA-N 460.574 3.700 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1 24357658 VMEWKAVGXUFQSH-UKILVPOCSA-N 499.523 3.706 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 29762523 QIAVQQQTKMXOPN-HNNXBMFYSA-N 463.987 3.905 0 40 JHAB Cc1ccccc1[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 30854065 KPCZFUXSPMZLFF-RUZDIDTESA-N 464.587 3.844 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325580 BCVFPIXNSNLHDW-QHCPKHFHSA-N 492.645 3.797 0 40 JHAB CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@H](C(=O)O)c1ccccc1 36550152 OQXWBQJXLRLGSS-PCCBWWKXSA-N 466.538 3.796 0 40 JHAB biogenic CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1 41078244 YKRLXHPRFZBARK-UHFFFAOYSA-N 496.574 3.967 0 40 JHAB Cc1cc(NC(=O)Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)ccc1Br 46005188 UDKUIEYENBNUMH-UHFFFAOYSA-N 481.306 3.601 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2cnn(-c3cc(F)cc(F)c3)c2-n2cccc2)n1 49549074 ZWWSLNKDZCGOHC-UHFFFAOYSA-N 457.462 3.756 0 40 JHAB COc1ccc2cnn(CC(=O)NCCC(c3ccccc3)c3ccccc3)c(=O)c2c1OC 61718469 KKMTXNOSSFFILU-UHFFFAOYSA-N 457.530 3.752 0 40 JHAB CC(C)n1c(SCC(=O)NCc2ccc(F)cc2)nc2nc(N3CCCC3)sc2c1=O 65320014 FVKOAGFXLXOHQW-UHFFFAOYSA-N 461.588 3.582 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C(=O)N3CCSCC3)o2)cc1 65625963 XVVHASVQUNAJLP-UHFFFAOYSA-N 484.603 3.973 0 40 JHAB COC(=O)C[C@@H](c1oc(CSc2cccc(F)c2)cc(=O)c1O)c1cnn2cccnc12 95473791 MFNNBRXJLSTSQF-MRXNPFEDSA-N 455.467 3.515 0 40 JHAB CCCn1c(CN2C(=O)S/C(=C/c3cccs3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 98003423 PFHHFWOHMHYCOI-WOJGMQOQSA-N 490.632 3.995 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 100421067 CMSWWTUWXJFMDN-FAWUNYRSSA-N 458.489 3.653 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OC)c(OC)c2)CC1 107621941 GSLZTGAKXRGPMO-UHFFFAOYSA-N 491.013 3.543 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1OC 216446719 GBFNAWKBOFICDR-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222727522 IUCSIXATPQVXPN-HNAYVOBHSA-N 466.987 3.842 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccncc1 223171849 MNCVPHJIPHXEGL-CLJLJLNGSA-N 490.677 3.638 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223670667 JQLXRFGABLOZSA-FGZHOGPDSA-N 465.531 3.884 0 40 JHAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 224078483 MSOYZOBPRXNQPQ-HXUWFJFHSA-N 493.629 3.725 0 40 JHAB Cc1ccc2c(c1)[C@@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)CC(C)(C)O2 224665649 TZHGRBXVIYCOGQ-IBGZPJMESA-N 450.988 3.829 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1cccc(F)c1 224802592 WTEFVISHMOPMPP-UHFFFAOYSA-N 460.502 3.740 0 40 JHAB COc1ccc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)c(OC)c1OC 224898116 ABKRNBUGOBLSOG-ZHZULCJRSA-N 450.491 3.701 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c(I)c1 225021940 QZJQXRZONTVORZ-CQSZACIVSA-N 464.303 3.761 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225210410 ZHQYILKHTZIEDM-NRFANRHFSA-N 498.020 3.579 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(C(F)(F)F)cc3)S(C)(=O)=O)s2)cc1 225557676 QMQUCWRVXFLNKH-UHFFFAOYSA-N 470.498 3.937 0 40 JHAB CC[C@@H](NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(OC)c(C)c1 260815356 WPCJNQQXSHQASL-DYESRHJHSA-N 466.987 3.842 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2C)c1 408595014 FRGJUPASXPWPHW-UHFFFAOYSA-N 454.552 3.918 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408648956 YVWUAGBDOFYDKL-QIJUGHKUSA-N 458.514 3.663 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2cccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)c2)cc1 408722980 YQTVPOOCOCVRCW-DVECYGJZSA-N 470.547 3.590 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 409018884 WFOOODRSXFHZEB-NLZIUFDSSA-N 476.598 3.833 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409157814 RXXZHCNVNPDBSE-NRFANRHFSA-N 495.605 3.943 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)cc1 409407344 FKMDIKNSBXSWMC-UHFFFAOYSA-N 482.967 3.959 0 40 JHAB COc1cc([C@H](CC(=O)NC2C3CC4CC(C3)CC2C4)c2oc(C)cc(=O)c2O)ccc1O 524731810 LDMUZKKNEBBKNV-OBBCFLIVSA-N 453.535 3.831 0 40 JHAB biogenic O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)N1CCN(c2ccccc2F)CC1 1349412 WVJVUXAGENTDJF-UHFFFAOYSA-N 483.588 3.559 0 40 JHAB COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)[C@@H](C)C2 2098238 HEAXKDZPAXOEMH-AJABSLSHSA-N 455.595 3.735 0 40 JHAB biogenic CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1C 2622868 UQGFAAUSVQYPML-UHFFFAOYSA-N 470.547 3.895 0 40 JHAB O=C(Oc1ccc(Br)cc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3253606 MYOIRZFNWLMXTK-UHFFFAOYSA-N 495.178 3.996 0 40 JHAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)n1 3308435 VKZMXVKKIUTOMX-UHFFFAOYSA-N 460.567 3.776 0 40 JHAB CC(=O)N[C@@H]1[C@@H](O)O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 5339549 BMOPHWKYXVHVMF-YTRKHUOHSA-N 491.584 3.596 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(CC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 6197762 KJULHHBYLZONIW-QFIPXVFZSA-N 498.601 3.637 0 40 JHAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6443492 WTTAHRPOXBDEEM-UHFFFAOYSA-N 452.624 3.674 0 40 JHAB Cc1cccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)c2)c1 8606966 LPPAGYRLJHHHQO-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1 8769531 VMTQSQXWWSECIU-UHFFFAOYSA-N 458.953 3.874 0 40 JHAB CCN(C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)[C@H]1CCS(=O)(=O)C1 8825418 QOPUYRLEBSHSHC-CFGKVWFZSA-N 455.605 3.709 0 40 JHAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1S(=O)(=O)N1CCCCC1 9062697 NOAALVXOOMLCFL-UHFFFAOYSA-N 489.613 3.860 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCCC1 9128631 SCHQYZZHYUGFTN-VXKWHMMOSA-N 457.615 3.938 0 40 JHAB Cc1sc(N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)nc1-c1ccccc1 9129751 XIQJDASUZCASNW-UHFFFAOYSA-N 482.631 3.756 0 40 JHAB CCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1OCC 9184756 KMUYPLIMFXHHQQ-DEOSSOPVSA-N 451.523 3.816 0 40 JHAB COc1ccc(CN(C(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 9190534 PPDVTAATHNBHKD-MJGOQNOKSA-N 465.999 3.949 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)NC[C@@H]3COc4ccccc4O3)n2Cc2ccco2)c1 9217046 XGVPCJOMBYEWCS-HXUWFJFHSA-N 476.558 3.943 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cccc(C(F)(F)F)c2)cc1OC 9252643 WRVVFBYSICYDNN-UXHICEINSA-N 488.466 3.647 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)c(C)c2)cc1 9356517 REGXKTQVVCBEDX-UHFFFAOYSA-N 498.557 3.618 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Cl)ccc3N12 9423529 GZLLFRIVKOZMQF-QZUCXDRTSA-N 462.933 3.587 0 40 JHAB Cc1ccc(NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)cc1S(=O)(=O)N1CCOCC1 9458968 JDCOUUNUKOUVEV-UHFFFAOYSA-N 476.624 3.644 0 40 JHAB COc1ccccc1-n1nnnc1SCc1csc(CC(=O)Nc2ccc(C)cc2)n1 9584715 BXFNBGAKRKPLLJ-UHFFFAOYSA-N 452.565 3.909 0 40 JHAB COc1cc(CN(C)C(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)ccc1OC(F)F 9586152 GBBCPVOPIQEVLC-QGZVFWFLSA-N 478.517 3.673 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccccc1OC 9615143 DFCSAIGGDYJINK-AWEZNQCLSA-N 457.531 3.668 0 40 JHAB C[C@@H]1Oc2c(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cccc2[C@@H]1C 9666860 PVYPUIHTMQRNCV-SJORKVTESA-N 464.953 3.733 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)n2N)c(OC)c1 9704169 UHEBQPBOIGWXFQ-HNNXBMFYSA-N 467.595 3.524 0 40 JHAB O=C(COc1ccccc1Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 9795981 SFAMOTSMHYLIDI-UHFFFAOYSA-N 487.600 3.968 0 40 JHAB COc1cc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc(OC)c1OC 9829223 LNMOODLTTBSHBD-UHFFFAOYSA-N 458.492 3.584 0 40 JHAB Cc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974184 NOSRMPCGMRDRST-CALCHBBNSA-N 472.611 3.500 0 40 JHAB COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 11859649 OUYUPEFSEAUGIP-WXFUMESZSA-N 472.497 3.841 0 40 JHAB COc1ccc([C@H]2OCCn3c(-c4cccc(Br)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 12427971 FOABTVQYCPTWDK-JOCHJYFZSA-N 496.361 3.596 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 12445707 MGZQMSMKCLLEIE-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB CCc1cccc(-n2c(SCC(=O)N(C)Cc3ccc(OC)c(F)c3)nnc2N2CCOCC2)c1 12523447 GNUINISYVQDCAE-UHFFFAOYSA-N 499.612 3.565 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)ccc1C 12529593 DOQVBPKMHQUIIJ-JOCHJYFZSA-N 495.601 3.824 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 12638377 BNRDVMGAFHHFCQ-LJQANCHMSA-N 490.581 3.963 0 40 JHAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3C(=S)NCc2ccco2)cc1 12644242 QXEKIGVGOHNBBK-YQQQUEKLSA-N 456.568 3.648 0 40 JHAB 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]1C1=CC(=O)OC1 12659332 ANNNOIZFDGPVNC-WLLOOMPJSA-N 474.594 3.717 0 40 JHAB in-vitro COc1ccc([C@H](NC(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)c2ccccc2)cc1 12758317 IHSCJOMGOXLUDI-AREMUKBSSA-N 458.562 3.751 0 40 JHAB COc1ccccc1CNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 12787986 UXHDVYQCISSBSU-UHFFFAOYSA-N 484.906 3.833 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O 12790952 XMTQHRNDMILLHB-HSZRJFAPSA-N 483.590 3.773 0 40 JHAB CC1CCN([C@@H](CNS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c2cccs2)CC1 12936963 QDAWAAJVZNHXMI-SFHVURJKSA-N 489.585 3.792 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)cc1OC)N1CCN(c2ccc(F)cc2)CC1 13504164 MBPTWJHRDZRQGN-HSZRJFAPSA-N 468.577 3.886 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1C 13507248 QNOUUEKJDHEWPG-VWLOTQADSA-N 474.561 3.855 0 40 JHAB O=C(CN(C(=O)c1ccc(N2CCOCC2)nc1)c1ccc(F)c(Cl)c1)NC1CCCCC1 13511583 DEVQREYUYDBJHH-UHFFFAOYSA-N 474.964 3.806 0 40 JHAB CSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCc1ccc(Cl)cc1Cl 13551968 KHGFTDYIYFBCIA-KRWDZBQOSA-N 481.405 3.900 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1O[C@@H](C)C(=O)O 13880880 IOMQXOKVXRECFX-YRIIZNAFSA-N 470.503 3.531 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 14095638 BIWCKODXOXWFNF-SANMLTNESA-N 453.558 3.866 0 40 JHAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 14491765 SMRFVPIRZBCVAG-UHFFFAOYSA-N 470.378 3.991 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(C)c1 15019621 LSZFLMBGHJMTDH-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB CS(=O)(=O)N1CCCN(c2ncnc3scc(-c4ccc(Br)cc4)c23)CC1 15497803 ZDUDQZDMACMVDL-UHFFFAOYSA-N 467.414 3.593 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001255 JJHRXZGFKLPUEV-UAKAABGRSA-N 453.901 3.527 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21 16010143 KMKMTPGZUQSQTL-WYNJNVBPSA-N 451.526 3.833 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc(I)c3)sc2c1 16321500 AXHOLVHLIIRFTL-UHFFFAOYSA-N 496.355 3.986 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ccccc2Cl)CC1 17119341 NVWQOAGHVCHCJD-UHFFFAOYSA-N 462.015 3.785 0 40 JHAB CCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(Br)cc1 20014667 BGTCKIXFHCHSNU-UHFFFAOYSA-N 451.264 3.516 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1 20244934 YMPDAEOBNXYUGI-UHFFFAOYSA-N 461.584 3.512 0 40 JHAB C[C@@H]1CN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc3c(c2)OCO3)C[C@@H](C)O1 20573443 HLQPRCCQLGLFIM-ZIAGYGMSSA-N 470.909 3.890 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1 22247619 QQDOZSNPYSKNPQ-YADARESESA-N 452.576 3.852 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1 22271187 VBUIAFOLLIUQNW-XMMPIXPASA-N 456.608 3.982 0 40 JHAB CC(C)C[C@H](C(=O)Nc1nc(CN2CCC(C)CC2)cs1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 22291629 OELDJCGYYNBXMI-HSALFYBXSA-N 458.628 3.679 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(N4CCCC4)nc3)cc2)cc1 22389542 OPWBTUUUPWTCMC-UHFFFAOYSA-N 480.590 3.833 0 40 JHAB Cc1noc(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 23116833 RNNUCSXXXYKVRR-UHFFFAOYSA-N 485.562 3.676 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 27573763 OOGVXOZMGZSFLJ-XZOQPEGZSA-N 452.624 3.866 0 40 JHAB CCn1c(Cn2c(C(F)(F)F)nc3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 31818056 FYUKNZHWLHZZPV-UHFFFAOYSA-N 451.474 3.723 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)n2)cc1 32718933 HOTKQQSXROSHCT-UHFFFAOYSA-N 457.504 3.842 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(F)ccc4C)c3N)c(C)o2)c(OC)c1 33291838 FMRGIJBWOLNHEE-UHFFFAOYSA-N 466.473 3.589 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 35198856 PHYUFZJVKJHKOT-OAHLLOKOSA-N 469.567 3.537 0 40 JHAB COc1cccc(CN(Cc2ccco2)C(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)c1 36366370 LWUQNOJPEFPVLI-UHFFFAOYSA-N 453.516 3.631 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccc(OC)c(OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 38755296 KMXOYENTNVGJCO-KDOFPFPSSA-N 454.976 3.779 0 40 JHAB O=C(Nc1cccc(OCCn2cncn2)c1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 40139142 XICGCTYFCFLMPU-UHFFFAOYSA-N 481.509 3.549 0 40 JHAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccco2)CC1)c1cccs1 45871347 NEUDQSGBRPXEMZ-JOCHJYFZSA-N 462.575 3.508 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641641 VHSRBJPUBFZSAL-JOCHJYFZSA-N 466.611 3.993 0 40 JHAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nn(CNC2(c3ccc(Cl)cc3)CCCCC2)c1=S 58161896 ZOPLCRMPSPVFKJ-MRXNPFEDSA-N 469.076 3.988 0 40 JHAB CC[C@@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC 59490164 RQMPDJCYIJSWDN-CQSZACIVSA-N 455.374 3.568 0 40 JHAB C[C@@H](NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1cc2ccccc2o1 62734800 XCRPFUKFOHUZHA-GOSISDBHSA-N 491.979 3.632 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985739 VEUWLAJOXGBUNM-JOCHJYFZSA-N 486.933 3.706 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)COc1ccc(I)cc1 72331003 OTNCKTQNMWZYHB-UHFFFAOYSA-N 453.276 3.723 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100786936 XDVDTNLLGKCZCX-AWBZOHBNSA-N 469.585 3.630 0 40 JHAB CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 102937546 HFHGFUWYQQRYPV-AIKBEYBBSA-N 483.543 3.751 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)C2)s1 105670257 PROHZANSAPXHBM-FXAWDEMLSA-N 493.054 3.750 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@H]1O3 108235166 XDVDTNLLGKCZCX-QCHYFFMDSA-N 469.585 3.630 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccccc1)C2=O 111880039 KNIZGGRAICQATO-INIZCTEOSA-N 458.470 3.848 0 40 JHAB Oc1nnc(-c2ccc(Cl)cc2)c2c1Nc1nnnn1[C@H]2c1cccc(Br)c1 112000052 JXAHVJJJGLIDPP-INIZCTEOSA-N 456.691 3.946 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@H]3C)cc2)c1 222735091 GUQSPMUKCXQEPH-QGZVFWFLSA-N 452.532 3.853 0 40 JHAB COc1ccc(CCCNC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1OC 223157376 NMFSOAYYAVSBIB-UHFFFAOYSA-N 462.612 3.616 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224285926 FLSHYECDBXKHHA-NRFANRHFSA-N 494.057 3.666 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 224631615 QTOUAPBVEIWPPC-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224698151 DENPYYXFTZDKKV-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O)CC(C)(C)O2 224746384 FFENRURJSSGTEI-HXUWFJFHSA-N 460.596 3.968 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)ccc1OC 225285773 CUGYWDHIIKXSAL-SFTDATJTSA-N 454.577 3.914 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)c1 225670822 VFNUGGRNNJVESE-KRWDZBQOSA-N 462.974 3.926 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242437490 CCVGTPKYBPVLDW-DBXWQHBBSA-N 454.951 3.641 0 40 JHAB CCOc1ccc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc1OC 254806489 VJHMCDAEMBBGQN-UHFFFAOYSA-N 458.337 3.536 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCC([C@]3(C)CCCCN(C(C)C)C3=O)CC2)c1 257249868 JKBLNABQSFRHMI-SANMLTNESA-N 472.630 3.731 0 40 JHAB Cc1c(C(=O)N2CCC[C@]3(CC2)CN(Cc2ccccc2)C(=O)O3)cccc1N1CCOCC1 257267809 MIVPYANMUVNAJO-MHZLTWQESA-N 463.578 3.849 0 40 JHAB CC1(C(=O)N2CCC3(CC2)CO[C@H](Cc2cccc(F)c2)C3)CCN(c2ncccn2)CC1 257284141 PBJFNDBSJWLYJM-JOCHJYFZSA-N 452.574 3.863 0 40 JHAB COc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)cc1 257299210 RPDADGDLBIJUGH-UHFFFAOYSA-N 486.996 3.899 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801549 BUIXEBVCBNVJMB-QUCCMNQESA-N 456.052 3.512 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 408636943 WORTYUMOXJCFRD-UHFFFAOYSA-N 498.601 3.893 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408638071 BAPQQLCWASMXCX-IKTUDFLQSA-N 478.932 3.834 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1 408655948 DRKROMPMQCUPKT-NPFVIJTESA-N 492.528 3.584 0 40 JHAB COc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Br)cc3)o2)cc1OC 408714104 IUHVJZZKHYNJOG-UHFFFAOYSA-N 462.300 3.554 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1 408855053 CAZQAMUAXJGXJL-IVNHJSRESA-N 496.592 3.668 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c(C)c1 409028789 SNXYQTVKQGCSJP-UHFFFAOYSA-N 457.596 3.771 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409033756 LNJAOVJSEUCDJY-VLOXRPPESA-N 498.626 3.656 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)n2C)cc1 409359771 YCBKHZDUMWGVAL-UHFFFAOYSA-N 468.579 3.825 0 40 JHAB NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)Nc3ccc(C(=O)N4CCCCCC4)cc3)c2)C1 561189164 IEDFAGDPLSQUPF-XMMPIXPASA-N 491.636 3.722 0 40 JHAB COC(=O)C[C@H](c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604403980 HDFKBUGYKYDEPP-OAQYLSRUSA-N 489.528 3.986 0 40 JHAB biogenic O=C(c1csc(-c2ccccc2)n1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556119 HAUPDJZTCWDOAF-MHZLTWQESA-N 491.613 3.943 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccccc1 645924 WFIHTFRRSGIKBP-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2C)c1 906757 LDUVXJHLZMTAQB-UHFFFAOYSA-N 459.959 3.988 0 40 JHAB COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 915156 VAUDTCCDJLZSGU-UHFFFAOYSA-N 469.950 3.976 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)cc1 977024 CFGLQGPHSCHKIN-UHFFFAOYSA-N 475.530 3.855 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 2412083 XJQRNMYVHWTNQD-OPAMFIHVSA-N 465.502 3.851 0 40 JHAB CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OCC 6501335 NKIHXBKAPCALKN-LJQANCHMSA-N 482.585 3.757 0 40 JHAB CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccs3)nc2s1 8607265 POIFJUGEZYARQH-UHFFFAOYSA-N 454.533 3.945 0 40 JHAB COc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1ccc(Br)cc1Br 8861418 XTFOAQUCYOWUFP-MKMNVTDBSA-N 482.128 3.980 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2C[C@@H]2CCCO2)cc1 8965870 JBHWMKGCDKHKFF-IBGZPJMESA-N 482.562 3.635 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4s3)n2N)c1 9125307 UYBMTKMMNHTBGV-UHFFFAOYSA-N 474.637 3.591 0 40 JHAB CN(C)Cc1ccc(CNS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1 9256052 LEZPXPQHRWIKEC-UHFFFAOYSA-N 495.601 3.640 0 40 JHAB CCCNCC(=O)Nc1sc2c(c1C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CCCC2 9282841 HQIXUHMFKOWEDE-UHFFFAOYSA-N 481.622 3.615 0 40 JHAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc(OC)c1OC 9364082 WAQKFRDZRWXJCV-UHFFFAOYSA-N 460.537 3.547 0 40 JHAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 9378365 BNANRTXCKKDLCD-HXUWFJFHSA-N 466.607 3.857 0 40 JHAB COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C(=O)N1CCCC1 9427026 ODUAFWSXBJJLFQ-UHFFFAOYSA-N 455.001 3.655 0 40 JHAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2C[C@H]1CCCO1 9431957 XVKXRKQNGZLXJV-AKJBCIBTSA-N 462.477 3.567 0 40 JHAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H](CCSC)NC(=O)c1cccc(C)c1 9515474 OVTITSZZQONDRL-IBGZPJMESA-N 487.025 3.785 0 40 JHAB CCCCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21 9579862 UWFGJGVAGFWPSV-VYDXJSESSA-N 452.646 3.517 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CSc2cc(C)ccc2C)c1 9579979 QEGOVAIQAOZRIB-UHFFFAOYSA-N 478.636 3.916 0 40 JHAB CCCCn1c(N)c(N(C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)C2CCCC2)c(=O)[nH]c1=O 9671685 FARDTROGDFVYFU-UHFFFAOYSA-N 478.549 3.971 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21 9708341 RRRCQISZXXFOHP-QHCPKHFHSA-N 458.587 3.808 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)sc(C)c1C 9717082 PGVOZUXYCJWOMI-UHFFFAOYSA-N 461.565 3.885 0 40 JHAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1cc(Br)cc(Br)c1O 9886853 UKXLUYCEZRMFEU-UHFFFAOYSA-N 484.188 3.679 0 40 JHAB Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)c1C 9986319 UOCCRQUSJCNLQH-UHFFFAOYSA-N 458.426 3.753 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)C1=O 10031202 DOQNXXBELGAKID-SANMLTNESA-N 490.585 3.754 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10324202 FKLWVXWYJLSXPG-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1 11001100 QDGREETZQARTDO-UHFFFAOYSA-N 450.988 3.729 0 40 JHAB Cc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)c(C)c1 12140428 KEBKTPHLTBASOB-UHFFFAOYSA-N 491.495 3.971 0 40 JHAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)OC)n(-c4ccc(OC)cc4)c(=O)c23)CO1 12437286 BYRZLZXATIFSOQ-QFIPXVFZSA-N 460.577 3.962 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 12479936 NTRXUBDDICBHTL-UFHPHHKVSA-N 497.599 3.539 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CC[C@H](C)C2 12757348 ORAOZMRTPYMTDE-ZDUSSCGKSA-N 450.582 3.552 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1 12757770 RQKNTKHENZEIKG-XMMPIXPASA-N 472.607 3.680 0 40 JHAB C[C@H](c1nc(=O)c2c(-c3cccs3)csc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12798214 UQXCTQAGCQGPMY-OAHLLOKOSA-N 486.644 3.781 0 40 JHAB CC(C)n1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nc2cc(Cl)ccc2c1=O 12803073 VSIMTGUCAYXWMB-UHFFFAOYSA-N 493.073 3.874 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(N3CCCC3=O)cc2)c(C)c1 12889271 AGZBZICLNNFVLS-OAQYLSRUSA-N 455.580 3.530 0 40 JHAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(-c2cccs2)nc2ccccc12 12894081 PDMCIZLAUVUNNV-UHFFFAOYSA-N 451.573 3.943 0 40 JHAB Cc1ccnc2nc(C(=O)N(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)Cc3ccco3)nn12 12908708 FFEOPFCBLHTMJC-UHFFFAOYSA-N 492.845 3.979 0 40 JHAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1 13014244 JGVBSLCJKPHVMT-INIZCTEOSA-N 469.544 3.988 0 40 JHAB CCOc1c(Br)cc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1OC 13027272 XIKGRFYCUDVQRW-KRWDZBQOSA-N 482.396 3.686 0 40 JHAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N(C)[C@H](C)c1nc2ccccc2s1 13120731 XDRDRWMHDOLJNB-CQSZACIVSA-N 454.581 3.901 0 40 JHAB CCOC(=O)C1=C(COC(=O)COc2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1c1cccs1 13128913 JHXAXKHOOPOVLT-OAQYLSRUSA-N 472.563 3.839 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3ncccn3)[C@H](c3cccc(OC)c3OC)C2)cc1 13136797 WJTOOTXNAISVNC-FQEVSTJZSA-N 464.547 3.972 0 40 JHAB O=C(COC(=O)c1ccccc1COc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13149676 NOWMFHHDFSQHFW-UHFFFAOYSA-N 494.569 3.846 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13506969 WTMCDVYWOGFUGR-RUZDIDTESA-N 493.535 3.990 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)c1ccc(F)c(F)c1 13523089 YZLDMGTTZPITBT-INIZCTEOSA-N 473.545 3.761 0 40 JHAB CCc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(=O)(=O)c2ccccc2)cc1 13669004 LEUPZQGCRGNMKX-UHFFFAOYSA-N 452.532 3.870 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(-n2cncn2)cc1 14083535 DALNHIHNHPNLOA-QGZVFWFLSA-N 459.579 3.754 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)c1C 14086087 IKONKJMUPRXZHX-UHFFFAOYSA-N 466.607 3.561 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 14165090 AGMAKNGMJUZLAG-DNQXCXABSA-N 471.557 3.830 0 40 JHAB CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1 14209414 MYBGWENAVMIGMM-GIFXNVAJSA-N 459.512 3.646 0 40 JHAB in-vivo COc1ccc(N2C(=O)C(=O)N(CN(C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)C2=O)cc1 14245692 MTDCNMFQVKJFFC-UHFFFAOYSA-N 495.539 3.933 0 40 JHAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1 16915255 OQEJVPPRAQTTPL-AWEZNQCLSA-N 467.519 3.626 0 40 JHAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 17200719 IHNBOOROWQZZHG-UHFFFAOYSA-N 462.531 3.503 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 18526067 AGBCCDOZMRMVPN-OAHLLOKOSA-N 455.898 3.695 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 19818403 URACRKFWCAKZJA-WOJBJXKFSA-N 486.366 3.951 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 20024813 SSILRHNBMUJDQR-KRWDZBQOSA-N 454.548 3.673 0 40 JHAB Cc1cccc(C)c1OCc1nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n1-c1ccccc1 21232164 DHUGNTGSIQAZTH-FQEVSTJZSA-N 453.568 3.775 0 40 JHAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 21307988 BQLQFTBWZZZUTO-UHFFFAOYSA-N 450.560 3.868 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCc3nnsc3Cl)CC2)c1C 22033786 MWMTWTLUOAPEBE-UHFFFAOYSA-N 458.005 3.569 0 40 JHAB O=C(c1nnn(-c2ccccc2)c1CSc1ncccn1)N1CCN(c2cccc(Cl)c2)CC1 23109142 AWUKBBDYSPXHTF-UHFFFAOYSA-N 492.008 3.965 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)c4cc5c(s4)CCCCC5)CC3)[nH]c(=O)c2c1C 23873216 NLFYHHUOTPTTRL-UHFFFAOYSA-N 456.637 3.890 0 40 JHAB Cc1sc2nc(CN3CCN(C(=O)Cc4csc(-c5ccc(F)cc5)n4)CC3)[nH]c(=O)c2c1C 23968228 SPSPCOBOJVMNLL-UHFFFAOYSA-N 497.621 3.751 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607860 CRWWHGOFDCFGRD-UHFFFAOYSA-N 467.522 3.778 0 40 JHAB Cc1cc2oc(=O)cc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)c2cc1Cl 25101778 OHOKZBAPFWQCJS-UHFFFAOYSA-N 453.875 3.501 0 40 JHAB Cc1noc(C)c1CN(C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1ccccc1 25885231 RDCHDUXZYKJXPW-LMKMVOKYSA-N 452.555 3.961 0 40 JHAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2CCC([C@@H](O)c3ccccc3)CC2)c2ccccc2N1 29481153 MROYAGABODFDDH-REWPJTCUSA-N 461.484 3.738 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 32776207 XASVDYBGCZUDLP-IIKUQEDVSA-N 489.012 3.697 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1cc(C)ccc1C(C)=O 32850618 FBEFTKLEIDYUMD-UHFFFAOYSA-N 474.579 3.788 0 40 JHAB COc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)N(c4ccc(O)cc4)C(=O)N=C3O)c2)cc1 33779927 IOEHKFREORBHDZ-HMAPJEAMSA-N 487.468 3.925 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(-c2c(OC)c(C(=O)NC(C)C)cn2C)n3C)cc1 36369980 VTPIHAYVIKAIHL-UHFFFAOYSA-N 475.549 3.987 0 40 JHAB biogenic COc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c4ccccc43)n2)cc1OC 38487272 KZIJTOPSHJIXLT-UHFFFAOYSA-N 484.512 3.885 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4[nH]c([C@@H]5CCCO5)nc4c3)C2)s1 48333269 FGMZPYGJDVTEIF-BEFAXECRSA-N 474.608 3.824 0 40 JHAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(C)cc2Br)N2CCCC2)cc1 48339800 PSCFGDBOVXXBDS-LJQANCHMSA-N 453.402 3.882 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCCC[C@@H]1CCc1ccc(OC)c(OC)c1)C2=O 58244635 LSQCRTDKFBEJSF-OHEJZUQFSA-N 485.625 3.908 0 40 JHAB COc1ccc2nc(NC(=O)CS(=O)(=O)Cc3cccc(Br)c3)sc2c1 58324933 XUFBXJNWLHDVBK-UHFFFAOYSA-N 455.355 3.621 0 40 JHAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 62726473 USQHXWFGRJZVJN-QHCPKHFHSA-N 482.606 3.676 0 40 JHAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccc(F)cc3)nc12 64587952 HBBKIDOJYCKXAT-UHFFFAOYSA-N 491.567 3.717 0 40 JHAB COc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)c(OC)c1 67260864 WTPXDRHFEADHOA-UHFFFAOYSA-N 460.534 3.504 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@@H](C)c3ccc(OC)cc3)c2=O)cc1 67673588 RPNILTGEAYGCGH-KRWDZBQOSA-N 493.585 3.558 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc(OC)c1 67695010 HSHVRBCVAHXGQX-UHFFFAOYSA-N 479.558 3.546 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n(C)c12 100843429 HZCIJVWICMIGJW-VBPMHHAGSA-N 473.620 3.656 0 40 JHAB CCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1OC)C=C(c1ccc(Br)cc1)N2 101618419 WMNXAWVIHJWLOW-QGZVFWFLSA-N 490.383 3.867 0 40 JHAB O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(Br)cc1 102096144 TYZOICQAIXRHJL-WHKBWVQYSA-N 453.336 3.812 0 40 JHAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102757060 WQZLLYQIRHNZTI-FNAHDJPLSA-N 455.518 3.889 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222404277 VMNKXFFDYTWDSD-JOCHJYFZSA-N 494.057 3.601 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222427200 FNRDZWIPUDVMJN-XMMPIXPASA-N 487.666 3.710 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 222521536 CPIHBXHWFBYHEQ-CQSZACIVSA-N 453.764 3.953 0 40 JHAB Cc1cc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(C)(=O)=O)ccc1Br 222803694 JVCAMUQELIOSNX-UHFFFAOYSA-N 453.402 3.661 0 40 JHAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCSCc3cccc(Cl)c3)ccc21 222916261 NOGOHTCXJPJVCN-UHFFFAOYSA-N 451.013 3.851 0 40 JHAB COc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1S(=O)(=O)NCCc1ccccc1 222928230 OYCRXXGQWONAND-GOSISDBHSA-N 450.560 3.808 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 223520753 CEILIQLOTDXGHX-SFHVURJKSA-N 456.564 3.588 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)s2)cc1 224007854 HIZHEXWYEBUBCI-LBPRGKRZSA-N 452.508 3.585 0 40 JHAB CCCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 224106066 CERAYEDYLXAJKP-UHFFFAOYSA-N 477.018 3.598 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224106941 OJRAFSUUTPJABV-FQEVSTJZSA-N 491.629 3.561 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)CCc3ccc(S(=O)(=O)NC4CC4)cc3)c2)cs1 226051476 KGFKVNICJZJALK-UHFFFAOYSA-N 486.619 3.872 0 40 JHAB CCc1cc(Br)cc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1 226087948 IAILLGPURNXEOM-UHFFFAOYSA-N 499.427 3.516 0 40 JHAB CCCCCOc1ccc(C=c2sc3nc(-c4ccccc4OC)nn3c2=O)cc1OC 254682695 LSDSLEYINAMWIO-UHFFFAOYSA-N 451.548 3.952 0 40 JHAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccccc3F)CC2)ccc1Cl 257287080 POKMTHISFGKKSS-UHFFFAOYSA-N 454.951 3.513 0 40 JHAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)CO2 257342285 ZNYZEVOPXQEEJZ-SANMLTNESA-N 458.518 3.697 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260734204 GTIXVYCXCALCMF-CABCVRRESA-N 481.387 3.967 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260763792 GEXUPVWHIWOOGD-DJJJIMSYSA-N 468.522 3.547 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@H]2C1 408647907 XVTKQLSEZXUIDT-GNRVTEMESA-N 460.530 3.566 0 40 JHAB 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)c1cccs1 408651134 MZTCUDGEJZONEF-PXQWOVGCSA-N 466.946 3.695 0 40 JHAB COc1ccc(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)cc1 408652052 OBUQPBSEBAPUIV-IFQWMDHTSA-N 490.943 3.642 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1C 408655473 HCXSENRFOXJUTM-SUSMOJJHSA-N 470.525 3.573 0 40 JHAB 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(F)cc1 408655861 RYTZWMREOHBOLP-YPKJATJDSA-N 478.907 3.772 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)c3)C(=O)[C@@H]21 408662056 MURUIOVXBLDRSV-IZSMGAQTSA-N 458.514 3.801 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1C(=O)N1CCCCC1 408692994 AOLNOXVBHKZQDF-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC 408704190 YIPOUYGKBDKJQQ-UHFFFAOYSA-N 473.595 3.508 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1Cl 409349591 QYMDEBVKGKVSJU-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccc(F)cc2)cc1 409381268 LGEACSOBQDACTI-UHFFFAOYSA-N 474.510 3.686 0 40 JHAB Cc1cc(OCC2(O)CCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)cc(C)c1Cl 585272861 NGCSPHHBONAZHY-UHFFFAOYSA-N 488.028 3.767 0 40 JHAB COc1ccc2c(c1)OCCN(Cc1ncccc1F)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985227 BZFMMOUQYYCDSY-DNQXCXABSA-N 471.573 3.914 0 40 JHAB Cc1sc2ncn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccccc3Cl)c(=O)c2c1C 1328695 BWALOCQYIMZOQJ-UHFFFAOYSA-N 487.025 3.816 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1Br 2760253 PWHJWXGCJJKZBG-LJQANCHMSA-N 461.312 3.795 0 40 JHAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1I 3216235 HQBALJHSIAQBPN-UHFFFAOYSA-N 463.315 3.929 0 40 JHAB O=C(c1cnn(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1)c1cc(F)ccc1O 3348762 ISDURJQQLLNFMV-UHFFFAOYSA-N 453.433 3.895 0 40 JHAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@@H](C(=O)O)C(C)C)nc2ccccc2c1=O 3448091 ZMMFCKDOXVCESW-HXUWFJFHSA-N 489.981 3.674 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)c1cc(C)c(C)cc1C)n2C 6147661 MGCSOWBDTNSQRE-UHFFFAOYSA-N 499.633 3.888 0 40 JHAB O=C1C[C@@](/C=C/c2ccccc2)(C(=O)NC2CCCC2)N1c1ccc(S(=O)(=O)N2CCCC2)cc1 6173412 SERWFGDHQLZNLB-HPEPBICTSA-N 493.629 3.719 0 40 JHAB aggregator COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCCCCC2)cc1 6409917 JIIVUVFHROZEAD-DEOSSOPVSA-N 458.566 3.845 0 40 JHAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc(OC)c1OC 8845468 SZCCGIMVGIQVRU-XMMPIXPASA-N 472.501 3.949 0 40 JHAB CSc1nc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2s1 8895196 ZYQMRCSVJWHQED-MRXNPFEDSA-N 451.570 3.949 0 40 JHAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)cc1 8991981 SUXJUZOBUYDLDM-AOCRQIFASA-N 478.014 3.568 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1Cl 9064530 KHKNIGWVYQHPES-UHFFFAOYSA-N 458.956 3.950 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3)C2)c1 9349057 HBVQQFYNKKRFNV-QHCPKHFHSA-N 469.588 3.988 0 40 JHAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccccc1C(=O)NC1CC1 9586663 QOSRVDXCCXSOSE-UHFFFAOYSA-N 458.927 3.925 0 40 JHAB COc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)[nH]c2c1 9635228 YMPYHIMSFQYJJK-UHFFFAOYSA-N 452.458 3.780 0 40 JHAB CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 9726482 WIUGJWFNESVRJB-UHFFFAOYSA-N 454.470 3.947 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1S(=O)(=O)N(C)C 9738776 AQMTUPWLZGDFRH-UHFFFAOYSA-N 452.598 3.794 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cc1 9797462 YJJSTAKKHCKXMI-UHFFFAOYSA-N 465.583 3.574 0 40 JHAB CC(C)CCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12 9831475 ZSSBJRLXVCACSD-UHFFFAOYSA-N 451.958 3.841 0 40 JHAB CCc1ccccc1-n1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1N1CCOCC1 9847747 GVNNTVIQOOSLQD-JOCHJYFZSA-N 477.634 3.952 0 40 JHAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c(C)c1 9972999 AGDLFIBUYQREAR-VXKWHMMOSA-N 461.470 3.778 0 40 JHAB NC(=O)Cc1ccc(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)s1 10037701 CXZWVSGJZMZRIT-UHFFFAOYSA-N 454.602 3.984 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(SC)cc3s2)cc1 10187258 MTOJQFMPDGYCFL-UHFFFAOYSA-N 495.648 3.554 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2ccccc2c1=O 10786062 HJBYDEDZHKUBEL-UHFFFAOYSA-N 469.563 3.731 0 40 JHAB Cc1nc(SCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 11135649 ZMJIQTGNKLTOHO-OAHLLOKOSA-N 465.622 3.518 0 40 JHAB Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)O)c(C)c3cc2c1C 11865556 FCEWBUHSEPWHAK-OAQYLSRUSA-N 463.486 3.915 0 40 JHAB biogenic COc1ccc(-n2ccc(=O)c(C(=O)Nc3nnc(SCc4ccccc4F)s3)n2)cc1 11914446 MHVFJTNMLDCSHA-UHFFFAOYSA-N 469.523 3.776 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)cc1 12062991 PNQBPYMSYWQCOO-MRXNPFEDSA-N 486.981 3.701 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)cc1 12526207 WWZXMGHVLOMTLL-XMMPIXPASA-N 467.591 3.837 0 40 JHAB O=C(Nc1ccc(Br)cc1F)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 12531075 VJXYSCNWWFOAPU-OXJNMPFZSA-N 493.354 3.504 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1cccnc1Cl 12532670 ONRIUAHKUCWGDF-UHFFFAOYSA-N 488.374 3.999 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 12536059 POGAFOTWHQXJCI-DHZHZOJOSA-N 491.613 3.967 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nc4ccccc4[nH]3)c2)cc1 12603761 LDGFSEPMGJYFFU-UHFFFAOYSA-N 484.965 3.980 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)ccc1C 12605725 IPSOJIAMKMZRNI-UHFFFAOYSA-N 482.558 3.848 0 40 JHAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 12660754 PUSBRGIEWYJAKU-MNEFBYGVSA-N 459.992 3.508 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCN1C(=O)[C@H](C)Oc2ccccc21 12752473 FLZFBWKHUPSBBQ-HNNXBMFYSA-N 463.456 3.697 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)C1=O 12791721 XWKSZENLPJRBOL-IBVKSMDESA-N 491.617 3.798 0 40 JHAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 12871003 LGQYJBIZJMMVRL-HXUWFJFHSA-N 458.580 3.808 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(I)cc1 12929987 UEPWEEZYGGRAGC-UHFFFAOYSA-N 465.316 3.990 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)c3ccccc3Cl)c2)CC1 13004004 UFBFXHOIUJRKMG-OAHLLOKOSA-N 470.422 3.811 0 40 JHAB COc1ccccc1N(C(=O)[C@H]1CSC(=O)C1)[C@H](C(=O)NC1CCCCC1)c1ccncc1 13086249 XYXCSCWCBXAEAG-JPYJTQIMSA-N 467.591 3.893 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13509113 WDGNPHMGHOCSIN-VWLOTQADSA-N 493.514 3.555 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc(OC)c1OC 13567294 LZASGGGWUKDSBA-MRXNPFEDSA-N 467.547 3.871 0 40 JHAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccccc2)c(OC)c1 13671150 VEQKFPGRUFXPSD-GOSISDBHSA-N 466.559 3.877 0 40 JHAB O=C(NCCc1ccc(O)cc1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 13731502 QKRAHWFXGCXDKA-UHFFFAOYSA-N 471.535 3.914 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(c2nc3ccccc3o2)CC1 14248140 ROMSWXWFOZQMIG-LJQANCHMSA-N 491.610 3.773 0 40 JHAB CCCCn1c(CN(C)CC(=O)Nc2ccccc2C(F)(F)F)nc2cc(S(N)(=O)=O)ccc21 14670751 ZRIQBZKPHRKKLH-UHFFFAOYSA-N 497.543 3.573 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)cc1 15568919 NMQQZGHDQKHHFC-OAQYLSRUSA-N 458.580 3.902 0 40 JHAB COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)[nH]n2)cc1 15860817 MFEBBLSAXFLNNX-UHFFFAOYSA-N 470.551 3.521 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)ccc1C 16813939 NGCGRNICSKLMPF-JOCHJYFZSA-N 485.562 3.859 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c2cccs2)cc1 17043155 MYZDALSHVAYBAI-HSZRJFAPSA-N 495.626 3.528 0 40 JHAB CN(CC(=O)Nc1ccccc1Br)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 18019526 XGHKYRWGALYHFM-UHFFFAOYSA-N 476.346 3.538 0 40 JHAB Nc1nc(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc(Nc2ccccc2)n1 20052981 NQKDMTZNQZFEIZ-OAHLLOKOSA-N 466.596 3.989 0 40 JHAB O=C1CCc2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2N1 22089093 CLWXQIQIGCFASB-UHFFFAOYSA-N 461.587 3.667 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 22229209 KMYXXKZBCDPMGK-UHFFFAOYSA-N 495.601 3.807 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2OC)cc1 22247925 BLOLZECLAZIYPV-DVECYGJZSA-N 482.602 3.861 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cccc(Br)c1 22273316 IDFGJGLOZKJYFM-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(F)cc2)cc1 22431586 PUQVSZPJMGXIJS-UHFFFAOYSA-N 478.549 3.832 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1c(Cl)cccc1Cl 22527254 UMGOMXXUHAPFHL-UHFFFAOYSA-N 467.396 3.631 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c(F)c1 22786881 BLGIAXTUCRNEIS-UHFFFAOYSA-N 497.621 3.917 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)c(OC)c1 22929370 LQLSKDYTQKXCBX-VWLOTQADSA-N 480.588 3.527 0 40 JHAB COC(=O)c1sc2nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2c1C 23248732 IEEUUUXUZVQMCQ-UHFFFAOYSA-N 488.613 3.987 0 40 JHAB CCOc1ccccc1N1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 23956494 IDVBORJAGQTZKI-GDLZYMKVSA-N 484.600 3.855 0 40 JHAB O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 24502004 OVXIHDDUKDDIIQ-XMMPIXPASA-N 462.477 3.742 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 26099832 ZAKWNVNMUOFMKL-FQEVSTJZSA-N 464.635 3.606 0 40 JHAB COc1cc(OC)c(C2=CCN(CCS(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1 29633028 UNVZUWHTOUSLGA-UHFFFAOYSA-N 451.972 3.929 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)cs1 32424192 ZLYRCDJOTVYOKU-JOCHJYFZSA-N 453.589 3.861 0 40 JHAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccc2cc(OC)ccc2c1 32739495 PMWSLJQSJOOPEE-BXKMTCNYSA-N 479.602 3.960 0 40 JHAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 32854710 MEPIGBJUEKMXQF-UHFFFAOYSA-N 485.389 3.522 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1 32854739 JXWXSFCUOZHQSC-INIZCTEOSA-N 478.998 3.647 0 40 JHAB C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)N(c1nccs1)C1CCCCC1 32869141 LUBNFMUALIBMRB-INIZCTEOSA-N 469.563 3.817 0 40 JHAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@@H]3Oc4ccccc4O[C@@H]3C)nc12 36716082 LJTUUHXWIWDXTR-XMSQKQJNSA-N 467.591 3.807 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cc(Cl)cc(Cl)c1 44857303 RCPXWZIQKRYEQI-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 57589471 ZFYKEFGMDIUGRW-QHCPKHFHSA-N 478.597 3.693 0 40 JHAB C[C@@H]1CN(c2ccc(NC(=O)NCCS(=O)(=O)c3ccc(Cl)cc3)cc2F)C[C@@H](C)O1 58182500 MDIWCNOKFIBPDO-HUUCEWRRSA-N 469.966 3.688 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67205019 HSQKTIJEPHNYRW-DEOSSOPVSA-N 499.011 3.732 0 40 JHAB Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(CCC(C)C)c(=O)c2[nH]1 67238164 CATUBJZSVSPSMV-UHFFFAOYSA-N 471.602 3.659 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286075 DXNJQYCMLCXNEY-QFIPXVFZSA-N 490.938 3.612 0 40 JHAB O=C(COC(=O)COc1ccc(I)cc1)Nc1cccc(Br)c1 72331010 IPLGFINFXUCGMQ-UHFFFAOYSA-N 490.091 3.614 0 40 JHAB Cc1cc(-c2csc(CN3CCN(CC(=O)NC(C)(C)C)CC3)n2)c(C)n1Cc1ccco1 84080269 RLUOFIXAJUUOGW-UHFFFAOYSA-N 469.655 3.902 0 40 JHAB O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 100394232 JNASBIMPKSETBB-JVSPOQEVSA-N 464.521 3.805 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223043672 MXYKZKASHBSJLX-JOCHJYFZSA-N 493.629 3.991 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223224364 ZCVVKEBRZLRGHH-NRFANRHFSA-N 497.592 3.821 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223573684 USAWPOFJBAFHNW-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccccc2)cc1 223719735 BAWHBTKQIDNTHG-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccc(C)cc1 224086744 OEWLBWSZFVWVQS-UHFFFAOYSA-N 462.622 3.965 0 40 JHAB O=C(NCCOc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 224198114 KOOYWTBWSAZMKI-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB Cc1cc(C)n(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1 224423784 URIKLGVAYJOUST-UHFFFAOYSA-N 496.633 3.532 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225158874 OBHYEQFPFXMTIV-XMMPIXPASA-N 487.666 3.729 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccc(Cl)cc3)s2)c1 225608696 HWVPRQDHIZJTFQ-UHFFFAOYSA-N 450.973 3.663 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccnc3)c3sc(=O)[nH]c3S[C@@H]12 245241474 FLRWDHRYZCZMLF-BGCLXERISA-N 479.558 3.648 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccccc2OC)cc1 260790530 GBZWNBHCBPTWBP-IBGZPJMESA-N 468.575 3.819 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 408616454 GMPPSMAMVPYQOX-UHFFFAOYSA-N 455.511 3.927 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc(C)c1Br 408652617 GFUDVDRBPSINPT-OAHLLOKOSA-N 451.361 3.729 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1C 408655469 HCXSENRFOXJUTM-KLCOADPKSA-N 470.525 3.573 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408656036 FEMDBKLMCRANSM-XKDCRVNJSA-N 462.502 3.582 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408660410 LFNRTMLDHIFWHZ-ZETYIEQMSA-N 494.547 3.740 0 40 JHAB CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)NC[C@@H]3CCCO3)c12 409128348 IWLWXFBGYVWHLI-ISRVBRPNSA-N 455.580 3.944 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2CC)s1 409412263 CUGXEISKJMTWQI-UHFFFAOYSA-N 469.390 3.578 0 40 JHAB Cc1cc(C)n(CCCOc2cccc(CN3CCOC[C@@](O)(COc4cccc(F)c4)C3)c2)n1 585274994 SWASSTZXWSXVMD-HHHXNRCGSA-N 483.584 3.750 0 40 JHAB Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)c2cc(NS(C)(=O)=O)cc(C(F)(F)F)c2)C1 622378567 SDVKHCUOGDYFSY-QGZVFWFLSA-N 473.492 3.923 0 40 JHAB Cc1nn(C)c(C)c1CCC(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573321 AWZGDXSNLMEUPN-UHFFFAOYSA-N 450.539 3.595 0 40 JHAB COCCn1c(=O)nc(O)c2cc3c(nc21)C[C@@H]1CC[C@@H]2[C@@H](CC[C@@]4(C)[C@@H]2CC[C@]4(C)O)[C@@]1(C)C3 1547206049 QCUIPOHXOZRJKP-NXJSJEMYSA-N 481.637 3.852 0 40 JHAB COc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 628028 BYTJIKONHLYRHZ-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB C[C@@H]1CNC(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=N[C@H](C)CN5)cc4)cc3)cc2)=N1 1687836 WKZMKLCYEASVOS-QZTJIDSGSA-N 480.572 3.668 0 40 JHAB NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2281990 JOIHNJMWKWKUJK-UHFFFAOYSA-N 485.613 3.942 0 40 JHAB CCN(CC)C(=O)CN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21 2491607 GOBDVAUGDXEXKX-MUUNZHRXSA-N 468.557 3.823 0 40 JHAB Cc1cnc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)s1 2661778 JRJMUWWVKPMGMP-UHFFFAOYSA-N 458.403 3.887 0 40 JHAB Cc1nc2cc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1-c1ccccc1 6198981 PJCACIWCQUYEQI-UHFFFAOYSA-N 476.558 3.607 0 40 JHAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2ccc(OC)cc2)cc1 6500754 RASLJPRMYGDCGI-OAQYLSRUSA-N 455.580 3.830 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 8709458 FSWAZCXRJHHJCW-VWLOTQADSA-N 458.562 3.838 0 40 JHAB CC[C@H](C)N(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 8726084 IDTFVMBIMZANJG-WMZOPIPTSA-N 490.676 3.902 0 40 JHAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8746616 OSXCISCNURUVSD-UHFFFAOYSA-N 480.977 3.826 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1 8860332 UYBARITYYNUZIY-UHFFFAOYSA-N 457.621 3.734 0 40 JHAB CCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1 8917352 RTIUTJWYOOWIKO-UHFFFAOYSA-N 487.991 3.849 0 40 JHAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C 8917923 MFEBZGVGGHPYMT-KLRIDBMASA-N 460.014 3.908 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1N1CCCCC1 9207317 AKRGGNZPLLGILM-UHFFFAOYSA-N 476.606 3.995 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(-c2ccccc2F)o1 9245363 IQNWDEJDDUXRLP-UHFFFAOYSA-N 499.564 3.959 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)/C=C/c1cccc(C(F)(F)F)c1 9284090 IJLSLMMWQMFNRH-GDXASINISA-N 484.496 3.848 0 40 JHAB COc1ccc(N(CC(=O)c2cc(C)n(C)c2C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 9314368 MOLBQHXLKPRXKR-UHFFFAOYSA-N 454.548 3.931 0 40 JHAB CCOC(=O)CCCSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)C[C@](C)(CC)OC3 9346406 NKWWYCPTPCKJLD-FQEVSTJZSA-N 460.585 3.567 0 40 JHAB CC(C)Oc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@H]3CCC[C@@H](C)[C@H]3C)C2=O)cc1 9353740 CFNNVLGMYNIWNT-COESMTMPSA-N 455.477 3.839 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 9442314 POJBVMUVDDVMTM-UHFFFAOYSA-N 462.535 3.733 0 40 JHAB Cc1cc(I)ccc1NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1 9493186 DSAHXWXOCNSYKZ-UHFFFAOYSA-N 475.377 3.659 0 40 JHAB COCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)oc2ccccc12 9582239 HNZIYFWLTKMAHP-UHFFFAOYSA-N 464.543 3.879 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)CC2)c1C 9673535 LGNRZXSHAYVCQO-UHFFFAOYSA-N 482.584 3.512 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9712956 NXBCFTRDCDKCIH-UHFFFAOYSA-N 471.535 3.842 0 40 JHAB O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9730438 MRDMIFIYJJASRI-UHFFFAOYSA-N 488.616 3.648 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)c1 9749406 KVOUBCAGDHYPTC-OAQYLSRUSA-N 471.623 3.608 0 40 JHAB CCCCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 9925769 NLNLJHWNGOEREV-VWLOTQADSA-N 480.590 3.876 0 40 JHAB Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc1n2CCN1c1ccc(Br)cc1 10252099 HQDIMJOVXKJQBR-UHFFFAOYSA-N 486.757 3.513 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1S(=O)(=O)c1ccccc1 10326131 IPJLBLUTXATAJL-LJQANCHMSA-N 479.577 3.928 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10337202 YOWIFYILZILHLB-UHFFFAOYSA-N 489.377 3.974 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1Cl 10361079 NXQKOKKJGGKOKT-LLVKDONJSA-N 461.765 3.904 0 40 JHAB Cc1ccc2nc(COc3cccc(C(=O)N(C)Cc4nc5ccccc5c(=O)[nH]4)c3)cn2c1 10392670 NGPDPUULTSMUBK-UHFFFAOYSA-N 453.502 3.730 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1OC 11287890 IWMCWFVOIIJYBG-UHFFFAOYSA-N 486.908 3.718 0 40 JHAB CCN(CC)S(=O)(=O)N1CCN(C(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)CC1 11375277 IHIBODREAVWMBM-UHFFFAOYSA-N 486.613 3.637 0 40 JHAB COC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 11852809 NYJZLNGNROVJAH-UHFFFAOYSA-N 471.560 3.634 0 40 JHAB O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12409317 BZNZDIQPWVTEDQ-UHFFFAOYSA-N 464.572 3.505 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)N(C)C)c2)cc1 12535960 IONAHLJQDQAYFI-NRFANRHFSA-N 457.552 3.512 0 40 JHAB O=C(COC(=O)c1ccc(F)cc1Cl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12582215 UGAYFMOOLLEJHW-UHFFFAOYSA-N 475.325 3.713 0 40 JHAB CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 12796723 ZSLFGOPGHFHFLR-QFIPXVFZSA-N 478.526 3.517 0 40 JHAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12850233 ZCZVSYDOHLGCSR-OYLFLEFRSA-N 464.547 3.629 0 40 JHAB O=C1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)c2ccccc2N1 12896406 JRAXFPUCAQHRER-UHFFFAOYSA-N 473.913 3.557 0 40 JHAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2cc(-c3ccc(Cl)cc3)no2)CC1 12901202 DUVYOHSNUAICEG-UHFFFAOYSA-N 489.981 3.663 0 40 JHAB CCCCCn1c(SCC(=O)N2CCCC2=O)nc2ccc(Br)cc2c1=O 13002023 XJIQXXKVWAZEAX-UHFFFAOYSA-N 452.374 3.590 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)n1 13891581 XQQODJUKGNBRFL-OAHLLOKOSA-N 460.943 3.954 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14104139 QCKNBPIBMJGQEZ-NVXWUHKLSA-N 463.397 3.828 0 40 JHAB O=C(CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)Nc1ccccc1Br 14200007 UKUITRKPEFFVEW-OAQYLSRUSA-N 480.362 3.545 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)cc1 16678098 GYLMKQFDTMDSJR-UHFFFAOYSA-N 477.633 3.728 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Cc1n[nH]c(=O)c3ccccc13)CC2 16684508 HCQAKGNHZPXXOZ-DEOSSOPVSA-N 461.543 3.719 0 40 JHAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 18209957 HJRPWMQCDYZUOL-ANARSLNQSA-N 463.537 3.713 0 40 JHAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)cc1OC 18210529 IPYQFPDADKZKRX-VQIMIIECSA-N 461.444 3.886 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1 18244786 BLMJDRRQNXTQKG-YSZBQJHXSA-N 458.514 3.718 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 19824457 IIOOBUSPMYZGQC-FQEVSTJZSA-N 494.661 3.697 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F 20007073 ZUAVIURVHJXNAS-HXUWFJFHSA-N 460.502 3.810 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)c1 20037491 FVOMIUYZAXIFEI-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB COc1c2c(cc3c1[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)N(C)CC3)OCO2 20411756 ZUZDQSZIJREPKL-QHCPKHFHSA-N 455.518 3.625 0 40 JHAB biogenic Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 21336672 WXRKXSCCDRSYGW-WYMLVPIESA-N 493.585 3.641 0 40 JHAB Cc1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 21455638 JZLOHMVSCOQXPI-IBGZPJMESA-N 466.607 3.547 0 40 JHAB CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 21634568 ATVZCRTVCLVUGU-MJGOQNOKSA-N 478.545 3.828 0 40 JHAB COc1cccc(-c2nc(COC(=O)CN(c3ccccc3C)S(C)(=O)=O)cs2)c1OC 21723927 QWDIGGGWDXBWJF-UHFFFAOYSA-N 476.576 3.645 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccc4c(c3)OCO4)ccc2OC)cc1 21870486 JVOLLVDUJRNGJL-UHFFFAOYSA-N 484.530 3.805 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 22274028 VWWPCXCABJUVIB-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)CC1 22523430 IKQMVQNIQRHMML-UHFFFAOYSA-N 464.971 3.865 0 40 JHAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1)N(C)C 22718756 XTGVCAKKNHEFPN-QHCPKHFHSA-N 494.665 3.907 0 40 JHAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c(OC)c1 23126151 AFLHAIBEKOABJJ-UHFFFAOYSA-N 466.881 3.875 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(C)n(-c3ccccc3)c2C)NC(=O)N[C@H]1c1ccco1 24002608 GXCDYSIGIOGELB-QFIPXVFZSA-N 463.490 3.715 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccccc1CSC1=NCCS1)OCO2 24671784 YPIHKPZECOTYQA-UHFFFAOYSA-N 472.544 3.749 0 40 JHAB O=C(c1ccc(Br)cc1F)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 24753588 IMUVLIXYFOGQPT-UHFFFAOYSA-N 467.360 3.966 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1 25265131 YJLMZPLMKQPOGK-UHFFFAOYSA-N 496.950 3.648 0 40 JHAB Cc1cc(C[C@@H](O)CN2CCN(C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl 27530958 ZMUXPASZAVFSHP-NHCUHLMSSA-N 467.437 3.571 0 40 JHAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)c1 34696348 SYTAPJFAZVZLRC-UHFFFAOYSA-N 452.960 3.977 0 40 JHAB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 34720340 NETRNDRZLQXXHA-LFIBNONCSA-N 451.342 3.673 0 40 JHAB C[C@H]1CCC[C@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 38828505 QNZSDMHJPLMWHR-HUBLWGQQSA-N 479.459 3.500 0 40 JHAB CC(C)(C)c1ccc(CCC(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)cc1 40156828 UCHPUWUOMANRMR-UHFFFAOYSA-N 451.611 3.894 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cnc(-c2cccc(F)c2)nc1 40156841 HOHSUJSGMRWPOZ-UHFFFAOYSA-N 459.407 3.927 0 40 JHAB Cc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)c1C 41077479 MCOMOMBNFFIULX-UHFFFAOYSA-N 492.580 3.924 0 40 JHAB O=c1/c(=C\c2ccc3c(c2)OCO3)n2c(-c3ccccc3)nnc2n1-c1ccc(Br)cc1 41104848 JJSBJJXLMMECDV-XDHOZWIPSA-N 487.313 3.586 0 40 JHAB O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c1CN1CCc2ccccc2C1 79496415 QJSRWYGDUVUWJD-UHFFFAOYSA-N 465.981 3.879 0 40 JHAB COc1ccc(-c2ccc3nc(C4CCN(S(=O)(=O)c5ccccc5)CC4)nn3c2)c(OC)c1 96155848 PFZDSKMGLFHKCQ-UHFFFAOYSA-N 478.574 3.982 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 100399070 QGJWVGPSVJDUIC-SUSMOJJHSA-N 470.525 3.573 0 40 JHAB Cc1cccc(C)c1-n1nnnc1[C@H](c1cccnc1)N1[C@@H]2CC[C@@H]1CC(O)(c1ccco1)C2 100469952 ZHEJYVKOVUCCHT-LGVFNWMJSA-N 456.550 3.871 0 40 JHAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccnc2)C(=O)N1c1ccc(Br)cc1 102005397 SMLHYNNBOPRNJA-SLFFLAALSA-N 450.292 3.895 0 40 JHAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 113948948 RBBPAQDWTOSMEX-UHFFFAOYSA-N 495.439 3.706 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 139106952 HJUZQLHISSYCKG-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223223824 XMFMWWNFIHYITK-HSZRJFAPSA-N 491.629 3.542 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 223328852 OGLQFCYKBKXIDY-WWPVKYPJSA-N 462.575 3.810 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)O2 223384895 HWYCWZKECXLRLW-IBGZPJMESA-N 470.513 3.846 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccc4ccccc4c3)CC2)c1 223619319 CCKRUICWDCQUCE-UHFFFAOYSA-N 466.603 3.885 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223836140 PWGZLKHUZCZYTP-LJQANCHMSA-N 494.057 3.684 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)s1 224503739 VHRLWKUSGRIBBH-GOSISDBHSA-N 490.632 3.944 0 40 JHAB CSc1cccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 225118086 FQQHHJSXTUUUDK-UHFFFAOYSA-N 480.662 3.957 0 40 JHAB CCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225368296 MTIVENRPFPNHOZ-UHFFFAOYSA-N 480.999 3.754 0 40 JHAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1NS(C)(=O)=O 225417148 YIRUKWXILLTSLZ-RTWAWAEBSA-N 471.608 3.584 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 225881312 CYFQXUQVGICEHL-AWEZNQCLSA-N 475.061 3.874 0 40 JHAB C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226013562 AMGGMDKVDRGPAF-GFCCVEGCSA-N 453.490 3.947 0 40 JHAB CN1CCN(C(=O)C(C)(C)NC(=O)c2ccc(F)cc2)C[C@H](Cc2cccc3cccnc23)C1 257218137 DBZIBFNXPJZUJC-LJQANCHMSA-N 462.569 3.515 0 40 JHAB COc1ccc(C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)cc1NCc1cccnc1 257260691 LDXVCBGRGJUZFI-HHHXNRCGSA-N 472.545 3.939 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260717316 FVWQLKMQPKCTAV-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408644357 STFGIKFHPGTSOE-GNRVTEMESA-N 458.514 3.657 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408644683 HXTXEKZUFQJNNB-UHFFFAOYSA-N 458.319 3.542 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408644733 SVXXQDPJPZLYNR-STZQEDGTSA-N 458.514 3.663 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408657629 IRRRXYLPFDTOMH-JTRNISLESA-N 484.552 3.882 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(C)ccc4C)cc3)C(=O)[C@@H]12 408659534 JXZFMEGIFQCDCH-LTLLVOOCSA-N 458.514 3.801 0 40 JHAB Cc1cccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409376024 SJZNDJOLZRZYPK-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3coc4ccccc4c3=O)C2=O)cc1 409386333 MPHZXTXBYNIFFM-ODLFYWEKSA-N 450.472 3.867 0 40 JHAB O=C(c1cncc(C(=O)N2CCO[C@H](c3cccc(F)c3)C2)c1)N1CCO[C@@H](c2cccc(F)c2)C1 589700316 VKBIMNQJLNASRO-PLQXJYEYSA-N 493.510 3.787 0 40 JHAB CC1CCN(CC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)CC1 643561539 QVXFWPYPTCYFEA-HHHXNRCGSA-N 455.643 3.591 0 40 JHAB COc1ccc2c(c1)OCCN(Cc1cscn1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985321 FQGQPXVWPHZOKM-FGZHOGPDSA-N 459.612 3.836 0 40 JHAB O=C(NC(=S)Nc1ccc(I)cc1)c1ccc(Br)o1 676396 GJRDCVCQORXLSO-UHFFFAOYSA-N 451.083 3.774 0 40 JHAB CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 838964 ILVQLFIWTNFSAV-RCCKNPSSSA-N 467.547 3.634 0 40 JHAB COc1cc(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCCO5)cc(OC)c1 877409 HMWQDHYRLCQWFM-UHFFFAOYSA-N 466.519 3.710 0 40 JHAB CCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 928184 NNKRKLNWCBVPRV-UHFFFAOYSA-N 464.635 3.930 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 2625517 QKKYAZDWJVFTGN-UHFFFAOYSA-N 497.910 3.930 0 40 JHAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(C)ccc32)c1 2691452 MERGRQCEBPNYAO-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(Br)cc1 3308971 NYRJZFFUKHHAIK-LJQANCHMSA-N 457.324 3.794 0 40 JHAB O=S(=O)(c1ccc(I)cc1)c1ccc(I)cc1 4974937 AVGQIRXZUNRSAY-UHFFFAOYSA-N 470.069 3.729 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC(C)CC3)cc2c1 6196868 NYJNQZPYBNHPSK-VWLOTQADSA-N 488.592 3.792 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)Nc1cccc(Cl)c1)OCCO3 6445287 AUWGFGCUKSJLJC-UHFFFAOYSA-N 459.955 3.534 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cc(C)ccc1Cl 8734670 KMCYFNQZALOJSV-UHFFFAOYSA-N 452.960 3.849 0 40 JHAB COC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)cc1 8850154 IXZFJYBPPHNONH-UHFFFAOYSA-N 498.586 3.800 0 40 JHAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nnc1-c1ccc(Cl)cc1 8939723 HQRFWTJNQQQXHS-UHFFFAOYSA-N 494.890 3.643 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)CC1 9199487 GJNUJOFOZNMYEX-UHFFFAOYSA-N 479.606 3.512 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCc3cc(OC)c(OC)cc3C2)c1 9383628 NUZKNXHGAGYJBA-UHFFFAOYSA-N 477.652 3.798 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)c1 9562149 KUACBJCJMBYDMU-UHFFFAOYSA-N 480.542 3.876 0 40 JHAB COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCCC[C@H]1C 9612941 PWOMQBITNWDCMO-MRXNPFEDSA-N 471.535 3.665 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 9642823 VFRKWVVQRYFZPW-QFIPXVFZSA-N 472.574 3.655 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 9666813 IZTNTLGFSJDMMJ-UHFFFAOYSA-N 465.535 3.664 0 40 JHAB COc1ccc2cc([C@@H](C)C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)ccc2c1 9671435 PEQHAVCPSSRGPC-GOSISDBHSA-N 468.575 3.920 0 40 JHAB CC1=NN(Cc2cccc(C)c2)c2nc3c(c(=O)n(Cc4cccc(C)c4)c(=O)n3C)n2[C@H]1C 9707521 SHRBAUOZZMENEJ-IBGZPJMESA-N 456.550 3.519 0 40 JHAB CN(C)CCCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2c(Cl)cccc2s1 9707963 OCIZCJJTRDKQLM-UHFFFAOYSA-N 452.001 3.952 0 40 JHAB CCn1c(CSc2nnc(NCc3ccco3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9727378 SNOBHPQPSOZRGV-UHFFFAOYSA-N 478.625 3.655 0 40 JHAB CC(C)[C@@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1 9733783 RUCHSLHEXVKWDE-LJQANCHMSA-N 472.032 3.619 0 40 JHAB O=C(c1ccccc1SC(F)F)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851844 QGDUOFROEBFKAM-UHFFFAOYSA-N 481.532 3.547 0 40 JHAB CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(OCC)cc1 9983462 ZWVIMKLFPFMUKD-UHFFFAOYSA-N 459.959 3.924 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 10024771 QTFPYWGHNPEWEG-SIBVEZHUSA-N 476.602 3.946 0 40 JHAB CC(C)n1ncc2c(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(C3CC3)nc21 10220129 DATRXBOZCKWNGK-UHFFFAOYSA-N 485.585 3.566 0 40 JHAB CC1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1 10540898 NQSGCCWYYHNJIM-UHFFFAOYSA-N 456.052 3.757 0 40 JHAB CCOc1c(C)cc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CC)cc1C 11612433 MSIQSJXIANQXOY-UHFFFAOYSA-N 452.598 3.605 0 40 JHAB COc1ccc(CN2C(=O)C(Cl)=C(Nc3cccc(I)c3)C2=O)cc1 11667072 XKSFUBCMNLPBNW-UHFFFAOYSA-N 468.678 3.731 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@@H](C)C3)c12 11696087 ZHNQKLPNBVSMQD-APWZRJJASA-N 452.580 3.638 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)C[C@H](C)O1 12528662 UCELJVPTTAWIDB-OALUTQOASA-N 457.596 3.727 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3cccc4ccccc34)C1=O)O[C@@H](C)C2 12568964 GAZQVSVMMXBFPF-HPGBDJQBSA-N 487.556 3.645 0 40 JHAB O=c1c2c(-c3cccs3)csc2nc(CN2CCOCC2)n1C[C@H]1COc2ccccc2O1 12613937 NGTMKRHRNWVZCL-INIZCTEOSA-N 481.599 3.859 0 40 JHAB Cc1ccc(CN(C)C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c(C)c1 12636563 ONVFCTXPWBVTOA-UHFFFAOYSA-N 469.586 3.611 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1 12703422 UMVHDGQULNCKKR-XMMPIXPASA-N 488.548 3.663 0 40 JHAB CC(C)OC(=O)c1c(NC(=O)COC(=O)c2cccnc2-n2cccn2)sc2c1CCCC2 12745840 BBIJFBYEIDRJFC-UHFFFAOYSA-N 468.535 3.568 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1 12771574 YDERDDAJMGRWSR-UHFFFAOYSA-N 478.570 3.770 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 12817163 VPLUTDCBGAOIII-FQEVSTJZSA-N 479.389 3.658 0 40 JHAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 12995597 FOHYFBBZDIMORT-UHFFFAOYSA-N 486.899 3.668 0 40 JHAB C[C@H]1Oc2ccccc2N(CCC(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)C1=O 13000774 NJUPZMAWSRHVSG-MRXNPFEDSA-N 452.507 3.601 0 40 JHAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ncc(Cc3ccc(Br)cc3)s1)CS2 13004398 DIFRFRIUXRRHJL-KSSFIOAISA-N 452.399 3.889 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc12 13016074 MGDHMOWUUREYGH-UHFFFAOYSA-N 465.462 3.905 0 40 JHAB Cc1sc2nc(CN3CCCC3)nc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1C 13117604 MJPPAWBUDKZLNT-UHFFFAOYSA-N 488.635 3.717 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2cccs2)cc1 13508581 JVYJHFZRYBBHJM-XMMPIXPASA-N 477.590 3.592 0 40 JHAB COCCNC(=O)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13508639 ZEDOUFLKYUWWMO-QHCPKHFHSA-N 498.008 3.679 0 40 JHAB O=C1[C@@H]2C3C=CC([C@H]2C(=O)N1c1cccc(Cl)c1)[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]31 13535941 KQWLFFVSDSKMKL-CVUDOADXSA-N 467.308 3.721 0 40 JHAB CC[C@@H](C)NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2C)CCCC4)CC1 13592462 QDIZPBCWNHAHNV-MRXNPFEDSA-N 454.567 3.512 0 40 JHAB C[C@H](NC[C@H](O)COc1ccc(OC[C@@H](O)CN[C@@H](C)c2ccccc2)cc1)c1ccccc1 13659936 GMVQSYNITLQCBC-JPMIEVGJSA-N 464.606 3.868 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2noc(-c3ccccc3)c2c1 14239036 QVQBRXBXTFXIOZ-UHFFFAOYSA-N 463.515 3.768 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16012034 ROCOQYPETNYMGR-DDOIHHOZSA-N 456.329 3.733 0 40 JHAB O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 16393731 VXNZSQOJPTWNOM-FHWLQOOXSA-N 484.940 3.741 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004703 CULVSBSGSQYXLO-QHCPKHFHSA-N 480.586 3.927 0 40 JHAB COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)ccc2s1 20016514 DZMJCTMYVGGRIW-UHFFFAOYSA-N 488.587 3.736 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20459233 YOUWKINHEDKNFA-UHFFFAOYSA-N 495.439 3.658 0 40 JHAB COc1ccc(-c2nn3c(N4CCN(c5nc(C)cc(C)n5)CC4)cc(C)nc3c2C)cc1OC 21790428 ZWTONYDHUVDEPK-UHFFFAOYSA-N 473.581 3.764 0 40 JHAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)N2CCCCCC2)CC1 22793290 FHVQQWSYHKSAED-LJQANCHMSA-N 479.650 3.733 0 40 JHAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc2c(c1)OCCCO2 23109030 ATKHPVYSLHLLCZ-UHFFFAOYSA-N 493.545 3.513 0 40 JHAB Cc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1S(=O)(=O)Nc1ccc(F)cc1 23956344 SJXBRGWDDJJELF-UHFFFAOYSA-N 497.592 3.697 0 40 JHAB COc1ccc(C)cc1CN1CCN(C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)CC1 29049544 GADNJMGNNSNQKW-OAQYLSRUSA-N 459.999 3.804 0 40 JHAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 30755133 NDSAMBQNVJXFJO-QHCPKHFHSA-N 454.548 3.657 0 40 JHAB Cc1nc(COc2ccc(C(=O)N3CCN([C@H](C)c4nc(-c5ccccc5)no4)CC3)cc2)no1 31406222 IASUNSRPEAOBGH-QGZVFWFLSA-N 474.521 3.526 0 40 JHAB O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2cccc3cccnc23)CC1 31586208 OECAYXODVDNTGW-UHFFFAOYSA-N 452.399 3.565 0 40 JHAB COc1ccccc1N1C(SCc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640843 SOEKSBMWFLJIJP-NVXWUHKLSA-N 467.410 3.733 0 40 JHAB CCN1CCN(c2ccccc2NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 32678888 QTOKZBJJFDBSRR-UHFFFAOYSA-N 498.693 3.965 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC[C@@H]4CCCO4)cc3)CC2)cc1 32999638 NGGQFBGCPJTXFV-QHCPKHFHSA-N 472.607 3.515 0 40 JHAB COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)c1ccccc1 36612935 DMOLMYHVBOLZAL-UHFFFAOYSA-N 477.399 3.531 0 40 JHAB Cc1ccc(C)c(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 44874491 XRFVXOHXNRKPAB-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 44948021 LULGRGBEGCYJDU-OAQYLSRUSA-N 470.551 3.699 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)c(OC)c3)c2)c2c(c1=O)CCCC2 46027865 DHQYWRVSLMHSCR-UHFFFAOYSA-N 499.589 3.636 0 40 JHAB COc1ccc(OC)c(-n2cc(C(=O)O)c3c2[C@H](c2cccc(OC)c2OC)CC(=O)N3)c1 49543254 BHDMYAHWPBGBOG-HNNXBMFYSA-N 452.463 3.684 0 40 JHAB biogenic O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)NCc1ccc(Cl)cc1 57473141 BVDMZOBJXGZBLF-UHFFFAOYSA-N 468.340 3.835 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(Cl)cc3)c2=O)c(C)c1 57493067 QTNWJNVXGMOPIQ-UHFFFAOYSA-N 467.978 3.843 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(Cn2c(-c3ccc(F)cc3)csc2=O)CC1 58080421 WWDPJOUPQIUQHN-UHFFFAOYSA-N 454.571 3.547 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCCCc3ccccc3)n(Cc3ccc(F)cc3)c(=O)c21 64817392 HKSXAMKVROVNRX-UHFFFAOYSA-N 493.608 3.950 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(C)cc3)n(Cc3cccc(OC)c3)c(=O)c21 64817424 HLACCJADKQUSIZ-UHFFFAOYSA-N 491.617 3.695 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 64986377 KMELWOOCPXBCFT-XMMPIXPASA-N 482.558 3.997 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2cccc(OC)c2)c1 67205315 VZDFCOMZVPSFPG-UHFFFAOYSA-N 481.599 3.932 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 101467078 QQDNBAGDPOEDRE-PNQHUFSXSA-N 460.530 3.879 0 40 JHAB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1 107988595 CIMWKBBAKJTDCZ-IBGZPJMESA-N 460.596 3.868 0 40 JHAB c1ccc([Sn](Sc2ccccn2)(c2ccccc2)c2ccccc2)cc1 195774389 BIEQTCUAVSGELN-UHFFFAOYSA-M 460.190 3.841 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218228559 LUIVTCSJUVULPM-XQBPLPMBSA-N 495.439 3.919 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223005713 HHHMIZJBJLRQPG-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)CC1 223355472 YQAZDERBYNGZJL-UHFFFAOYSA-N 472.607 3.685 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)cc1 223557549 BNCHRHQYKYPNCM-INIZCTEOSA-N 466.972 3.882 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br 224037962 NXBTYQGEGXUREO-MRXNPFEDSA-N 477.399 3.952 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 224850379 XXXKVWKOWWYKDM-UHFFFAOYSA-N 474.579 3.618 0 40 JHAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)c1 224852283 ACOAYBQTHFFGOH-UHFFFAOYSA-N 480.586 3.973 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCC1(c2ccccc2)CCOCC1 224975035 OVJPVDYGBJUZMR-UHFFFAOYSA-N 482.577 3.886 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225104985 ZXZMWGLEJFJXAU-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB O=C1CC2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)Oc2ccc(Br)cc21 225823013 JTKLJUMWLBDUKS-UHFFFAOYSA-N 458.308 3.861 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)c1 229638082 RDPTVCKMOMNUHL-CDCCBSOTSA-N 495.535 3.732 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2ccc3cc[nH]c3n2)CC1 257244691 IMJNNWONOKPOJV-NRFANRHFSA-N 462.594 3.759 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CN2CCN(C(C)=O)[C@H](c3ccc(C(F)(F)F)cc3)C2)cc1 257322339 WFOUARKLTADCSV-NRFANRHFSA-N 462.472 3.508 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1Br)S(C)(=O)=O 408559521 VSAYYGQYXUKDFR-LLVKDONJSA-N 461.765 3.904 0 40 JHAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(I)cc1 408564287 UXSGVLRNEXBSSL-UHFFFAOYSA-N 457.271 3.869 0 40 JHAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 408574172 CSJWZYZRSHNFBO-HNNXBMFYSA-N 494.375 3.517 0 40 JHAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)CC1 408636199 YCCSLHGCDWAVHP-UHFFFAOYSA-N 462.999 3.724 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c(C)cc1Br 408657348 PFAWWXPCUAYYNE-CQSZACIVSA-N 463.303 3.740 0 40 JHAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC)C2=O)cc1OCC 409069061 VSVKXZIYPIFEJQ-NTEUORMPSA-N 458.330 3.846 0 40 JHAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 409134942 PAPPHNVGDUKUMP-OAHLLOKOSA-N 463.456 3.602 0 40 JHAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)c1 585274388 VWYLOSOYUZNRCG-SANMLTNESA-N 488.028 3.848 0 40 JHAB COc1ccccc1CN1CCC2(CCCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC2=O)CC1 643581643 NICLIVZFIKWCCS-VWNXMTODSA-N 487.685 3.904 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1nc3ccccc3n1C)CC2 1549174667 OPEXCVXNAAHKSG-VWLOTQADSA-N 473.621 3.644 0 40 JHAB Cc1cc(OC[C@]2(O)CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)cc(C)c1Cl 2037912193 GOSRAESTMKWLJY-FQEVSTJZSA-N 459.896 3.995 0 40 JHAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(C(=O)c1ccc3c(c1)OCO3)CC2 2037949617 DGQXKXUHVHYRIU-UHFFFAOYSA-N 464.562 3.902 0 40 JHAB O=C([C@@H]1C[C@H]1c1ccc(Cl)cc1)N1CC[C@H]2C[C@H](CN3CCC4(CCOCC4)C3)O[C@H]2C1 2056225787 BVXNBMBHRUYLFG-IBXSQZDTSA-N 459.030 3.952 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O 927510 GYRYBHBUBZIROB-UHFFFAOYSA-N 490.564 3.599 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc2ncccc2c1)N1CCN(c2ccc(O)cc2)CC1 1328128 ICDKBCHZJUMXBU-DEOSSOPVSA-N 457.582 3.984 0 40 JHAB CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 1611808 MAYJEFRPIKEYBL-VVRRTDGMSA-N 454.519 3.925 0 40 JHAB endogenous,in-man Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 2024444 BRPMKJPZZZOLEE-QHCPKHFHSA-N 467.543 3.519 0 40 JHAB CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(C)cc3)N12 2181281 MTZIMXVVHYGLFX-HXUWFJFHSA-N 450.470 3.691 0 40 JHAB CCOCCCNC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc12 2233060 CKZOQYZQILRTKN-UHFFFAOYSA-N 453.930 3.974 0 40 JHAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc2c1 2723989 BGKGSPLGQIWLLB-HOTGVXAUSA-N 459.593 3.963 0 40 JHAB COc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)cc1Cl 3221192 AZMWAXMCCOXAMD-IBGZPJMESA-N 453.322 3.938 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 3291392 PZCCQXAOCMGTKT-UHFFFAOYSA-N 470.967 3.874 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Br)cc1F 3497070 VLDANGCXVGSRJW-UHFFFAOYSA-N 452.309 3.693 0 40 JHAB C[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccc1 3525479 PJPSMWZMRUGUQD-LJQANCHMSA-N 478.570 3.862 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(F)cc1 6193412 XYSDQYLJPPYQEP-UHFFFAOYSA-N 470.570 3.937 0 40 JHAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 6924588 MDFLMIAVBBVGBU-SMIHKQSGSA-N 488.496 3.542 0 40 JHAB O=C(CSCC(=O)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 8796200 CMXUCAHOSUHBLB-UHFFFAOYSA-N 496.614 3.559 0 40 JHAB CCC(CC)NC(=O)COC(=O)c1ccc(OCc2ccc(C(C)=O)cc2OC)c(OC)c1 8801763 VNHPNWSFDCNNAN-UHFFFAOYSA-N 457.523 3.947 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1 9112675 MCVCJYSDYZIEOT-SFHVURJKSA-N 484.622 3.952 0 40 JHAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN12 9191558 LPOQDUQATQZPOA-MKXGPGLRSA-N 458.276 3.729 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1 9234200 UQLGKGVSJBPMDF-JOCHJYFZSA-N 471.557 3.724 0 40 JHAB CC[C@]1(C)Cc2ccccc2-c2nc3nnc(SCC(=O)Nc4nccs4)n3c(O)c21 9329167 CHUSOCQCNWIPBU-OAQYLSRUSA-N 452.565 3.908 0 40 JHAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1coc2ccccc2c1=O)OCC3(C)C 9348521 UWIIAVQPQGWRNW-VWLOTQADSA-N 483.524 3.667 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl 9373632 LWOLNLMGZIKPAD-UHFFFAOYSA-N 467.926 3.626 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3ccccc3c2=O)cc1OC 9376079 GRDGFDNTZJKWCG-FQEVSTJZSA-N 474.542 3.853 0 40 JHAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F 9396673 HLUOBBACYWZQKX-LBPRGKRZSA-N 456.442 3.669 0 40 JHAB CC(C)c1nc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nn1-c1ccccc1 9450758 ROLURAXVIIFGJU-NRFANRHFSA-N 484.647 3.699 0 40 JHAB CCOc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OCC)c1OCC 9472127 VUPZRLNZVOANGA-UHFFFAOYSA-N 493.607 3.995 0 40 JHAB CC(C)CC(=O)Nc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1 9507177 BZNRYSQRSZZMPK-UHFFFAOYSA-N 459.597 3.803 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(Cl)cc1Cl 9674706 TXKVGILEUXTYKI-CVEARBPZSA-N 497.136 3.688 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)CNC(=O)c1cccc(F)c1 9882744 WHODBCVNUMUWRH-UHFFFAOYSA-N 490.534 3.704 0 40 JHAB COc1ccc(C=O)cc1CN(C1=N[C@H]2CS(=O)(=O)C[C@H]2S1)c1cccc(C(F)(F)F)c1 9969376 FRLRWBRFBBDZQJ-PKOBYXMFSA-N 484.521 3.802 0 40 JHAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)COc1ccc(Br)cc1 10119967 UXOGDRDJEGKCIA-UHFFFAOYSA-N 460.313 3.641 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 10141202 RVPJOVGJTSLQNS-UHFFFAOYSA-N 463.485 3.936 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)CC1 10213055 CWVOQVFNAZVYPN-UHFFFAOYSA-N 469.925 3.686 0 40 JHAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)CC1=O 10462297 ZHQRTCMTSXFOSI-LJQANCHMSA-N 464.566 3.664 0 40 JHAB CCCCn1c(SCC(=O)N2CCCC[C@H]2CC)nc2cc(S(=O)(=O)N(C)C)ccc21 12045925 PZDVHLNHZBVRRB-QGZVFWFLSA-N 466.673 3.970 0 40 JHAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(c4cccc(C)c4C)CC3)nc12 12534754 RBGDYVYUVQPEAC-UHFFFAOYSA-N 492.649 3.613 0 40 JHAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)OCC(=O)N1C[C@H](C)O[C@H](C)C1 12542755 NENCPTXZYXXIAM-BETUJISGSA-N 454.354 3.648 0 40 JHAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)n2)cc1 12548481 BLTOKHSNKBHKNY-UHFFFAOYSA-N 490.632 3.734 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC(C(N)=O)CC2)cc1 12551625 YHYCPVZXWAHTKV-SANMLTNESA-N 470.573 3.723 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2)c1C 12560755 RWEGHFYYIQCIPK-UHFFFAOYSA-N 469.538 3.954 0 40 JHAB CC(C)c1ccc(-n2ccnc2SCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 12604034 UUZLISANKLKQPV-INIZCTEOSA-N 458.609 3.613 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl 12632142 OHYORIVPMNBGGL-HNNXBMFYSA-N 460.007 3.991 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(Cl)cc1 12769469 ZIUJSUBOIRVDKP-UHFFFAOYSA-N 485.027 3.879 0 40 JHAB COc1ccc(CN(C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)C2CC2)cc1 12793803 OTFZANHCUNTSER-UHFFFAOYSA-N 467.385 3.513 0 40 JHAB Nc1nc(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)nc(Nc2ccc(Cl)cc2)n1 12794706 XHTZKFCOSDVAJV-NRFANRHFSA-N 468.926 3.523 0 40 JHAB Cc1ccc(CNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)C(C)C)cc1 12889432 HWAZUEAZFBXQQV-BKSPAHHJSA-N 465.619 3.801 0 40 JHAB biogenic O=C(CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1)Nc1ccccc1Cl 12995762 IORAJRRLVULIOV-UHFFFAOYSA-N 480.790 3.654 0 40 JHAB O=C1C[C@H](C(F)(F)F)N(C(=O)CSc2nnc(C3CC3)n2C2CC2)c2ccccc2N1 13004167 NFIMTLZJEMUJKR-OAHLLOKOSA-N 451.474 3.889 0 40 JHAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13028899 WXXZVGMUSSFTKR-WNCULLNHSA-N 489.620 3.801 0 40 JHAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN[C@H](C)c2ccc3ccccc3c2)c(=O)[nH]c1=O 13042182 QHQQSCXRUTUVQX-LJQANCHMSA-N 479.625 3.802 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)nc2ccccc21 13063218 SBQNWQQANWGEJC-UHFFFAOYSA-N 462.502 3.993 0 40 JHAB CCn1cc(C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)c(=O)c2ccc(C)nc21 13149869 OYQRPIKNEKWPLF-HXUWFJFHSA-N 476.577 3.602 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1 13361619 IGRWQWVYZCWXPH-OAHLLOKOSA-N 495.626 3.976 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 13675554 MRLOSCZLIULRMJ-UHFFFAOYSA-N 458.458 3.595 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716689 ZGEMYWOUFQJRBJ-QFIPXVFZSA-N 495.667 3.517 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc1S(=O)(=O)N1CCCC1 14125273 OEGDVPJDBIDPTO-UHFFFAOYSA-N 492.579 3.552 0 40 JHAB Cc1cc(OCC(=O)NC(=S)Nc2ccc(I)cn2)ccc1Cl 16282318 MKMPRBCNFSDBPU-UHFFFAOYSA-N 461.712 3.540 0 40 JHAB CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1OCC 16737415 XUANLYOFCQSPOD-JCMHNJIXSA-N 498.004 3.881 0 40 JHAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N(C)Cc1cccc(F)c1 17948054 XOPPLWILZUUYJV-MRXNPFEDSA-N 473.549 3.521 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)Cc1ccc(Cl)s1 18939247 COAYUYQXQBBZPJ-UHFFFAOYSA-N 472.032 3.655 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3c(C)cccc3Cl)n2C)S(C)(=O)=O)cc1 19925927 PFGNPTROQKNUOI-UHFFFAOYSA-N 494.042 3.782 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008333 FPDNHLKROIDSOA-JTSKRJEESA-N 456.539 3.601 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)cc2c1 20079983 PGEYZKOIURVLRI-SANMLTNESA-N 496.546 3.858 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1-n1ccnc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 20107888 VHTHKOMPRHSVIL-FQEVSTJZSA-N 460.987 3.695 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2)c(OC)c1 20234014 FHKBUPSXBLATEQ-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccccc5Cl)CC4)nc3s2)cc1 21884575 IPPIIIURGDEJPL-UHFFFAOYSA-N 465.966 3.742 0 40 JHAB CC1CCN(Cc2csc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)n2)CC1 22291523 FDGZITJKIIYZHZ-FQEVSTJZSA-N 452.580 3.948 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)n1 22510712 KUNQAEIFAHQTCM-UHFFFAOYSA-N 460.556 3.905 0 40 JHAB O=c1[nH]c(CN[C@H](CN2CCOCC2)c2ccccc2)nc2scc(-c3ccc(F)cc3)c12 22801249 XUFBOJAKZMIEMH-OAQYLSRUSA-N 464.566 3.954 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1 28729060 DDIUBYHQYCMOCR-UHFFFAOYSA-N 484.398 3.872 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 30756854 SMVRRHJIBGZZRZ-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB Cc1ccc(-n2ncc([C@@H](C)NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C)cc1 31563229 CMZIMXUYSGIMTO-GOSISDBHSA-N 452.580 3.765 0 40 JHAB O=C(CSc1nncc2c1[nH]c1ccc(F)cc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1 32752895 SEVPHEIEDYYHNH-UHFFFAOYSA-N 485.566 3.766 0 40 JHAB COc1ccccc1[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1nccn1C 32842401 ROSSRHNQQKCVJF-YCRPNKLZSA-N 472.467 3.706 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 35418889 RDPYLSLLJDNWQJ-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 38556577 NHKNMNSOCICMLN-UHFFFAOYSA-N 460.596 3.868 0 40 JHAB Cc1cc(Oc2ncccn2)ccc1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 48365108 LHIBWYAXCBWCCZ-NRFANRHFSA-N 452.536 3.759 0 40 JHAB CCN1c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2-c2ccccc2S1(=O)=O 64762044 PETLOPCZKHEYQS-UHFFFAOYSA-N 491.569 3.607 0 40 JHAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)O[C@H](C)C(=O)Nc1ccccc1-c1ccccc1 70019500 LPEDUODMXJYSNS-GOSISDBHSA-N 468.513 3.920 0 40 JHAB COc1ccc(-c2nnc(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)o2)cc1 89455403 JPUOBBXZMREPMT-AREMUKBSSA-N 454.486 3.935 0 40 JHAB Ic1ccc(I)c(I)c1 95871245 KSXFNGRHPAHIQJ-UHFFFAOYSA-N 455.802 3.500 0 40 JHAB Cc1nc(=S)[nH]c(C)c1CCC(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 97997380 LQOCFKNGDDTUJX-GZTJUZNOSA-N 460.556 3.680 0 40 JHAB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1OS(=O)(=O)c1ccc(Br)cc1 101082912 NLNTWFHYHIANSQ-BIPCEHGGSA-N 476.348 3.752 0 40 JHAB Cc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@H]43)n2)cc1C 101277507 XUFXXRQDOCVPDC-MOPGFXCFSA-N 450.886 3.809 0 40 JHAB COc1ccc([C@H]2N/C(=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1OC 101455961 VSBGFDIIZPIVDE-VGBYGFDOSA-N 460.534 3.984 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 166052696 YQSQBLZTETZREU-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(N5CCN(c6ccccc6)CC5)c(Cl)c4=O)(C3)C1)C2 217547038 TXMQGLINAGKFRT-OZHUBHEGSA-N 468.985 3.603 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 222802687 ILRWVFJJAFLORL-UHFFFAOYSA-N 472.538 3.981 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1nnc(SC(C)C)s1 222815801 QXRIPTVWLIJGOE-UHFFFAOYSA-N 484.669 3.793 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223089476 YVYWRKLHIYKKBN-HSZRJFAPSA-N 487.666 3.612 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 223505047 ZHZMHUZYSIBXHA-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB CC[C@H](C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224036781 YNEFAYIMNSTFGC-LJQANCHMSA-N 469.003 3.705 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 224091640 ZDYRIVIZPVYOFC-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224301959 MNSZOXYQBXNITJ-JOCHJYFZSA-N 494.057 3.830 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522835 DGUIHVCQZGXKNW-NRFANRHFSA-N 487.666 3.826 0 40 JHAB CN(C)c1ccc(N)cc1C(=O)Nc1ccc(Br)cc1I 226324284 BOQKXLNXPWJOBU-UHFFFAOYSA-N 460.113 3.954 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCOC[C@@H](Cc3cccc4occc34)C2)c1 257214666 CMYKMEVPNNTGDU-SFHVURJKSA-N 451.523 3.529 0 40 JHAB COc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1 257332507 XXPFAPTURYNHCC-IBGZPJMESA-N 456.506 3.878 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3C(C)(C)C)C2)cc1 260926841 JSEZHQVVKGTHNL-IBGZPJMESA-N 474.623 3.589 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 260931012 LVPBCAVKAOMYKS-HSZRJFAPSA-N 470.591 3.978 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260939141 INIOSIFJGLNUBM-YADHBBJMSA-N 487.666 3.873 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(F)c(Cl)c1 408547727 MARHFEZZUMZFEG-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)CCc3ccccc3)C2)cc1Cl 408584172 MPZQHIVBSNTARZ-MJGOQNOKSA-N 465.015 3.887 0 40 JHAB O=C(NC1CC1)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408602350 DCBIQBVLBCCEAJ-UHFFFAOYSA-N 475.730 3.658 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)cc1 408644666 HORJNAUKQCBGEG-UHFFFAOYSA-N 483.542 3.752 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)cc1C 408651903 CPJZAIPGXNAQGQ-BMKACVANSA-N 472.541 3.964 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408651938 BUOWDPYBMIHHLQ-WWLNLUSPSA-N 466.921 3.979 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)CCC2=O)c1)Nc1ccc(Br)cc1Cl 408664827 PKURCSVAJMQLDU-UHFFFAOYSA-N 465.687 3.551 0 40 JHAB Cc1ccc(N(CCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1 408681845 UNOXMQWRGGOPGE-UHFFFAOYSA-N 450.004 3.543 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408700447 GEGIOPDXPYYXOA-UHFFFAOYSA-N 494.013 3.533 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=C3N=CNN32)cc1Br 408704429 NHLCJQQUGHMRJR-IBGZPJMESA-N 454.328 3.938 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OC(C)C)c2=O)=N1 409033159 NFPZJBPAJMJQLG-JDCXBEBJSA-N 492.597 3.594 0 40 JHAB O=C(NC[C@@H](O)CN1CCc2ccccc2C1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501403393 DJJLLXDVWZPMNC-AOYPEHQESA-N 487.579 3.635 0 40 JHAB Cn1ncc2c1CCC[C@@H]2NC(=O)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 515271362 ITIRLURPMSPMDH-IBGZPJMESA-N 485.466 3.824 0 40 JHAB O=C(c1cccs1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 1359396 JZAJVBUINPKQMV-UHFFFAOYSA-N 472.592 3.602 0 40 JHAB O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1CCCN1CCCCC1 2932811 XNOWZASNOSQQIX-UHFFFAOYSA-N 467.620 3.634 0 40 JHAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3216143 RILXBJVFDRQTIB-UHFFFAOYSA-N 470.522 3.678 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 3315417 WVMNCVYTDLDLCI-IBGZPJMESA-N 492.757 3.608 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1OC 3321174 ISADSYORUWUSDI-UHFFFAOYSA-N 494.887 3.953 0 40 JHAB CCc1ccccc1NC(=S)N(CCCO)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6135461 WKNVDUSFLMRSST-UHFFFAOYSA-N 455.580 3.689 0 40 JHAB O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455447 PPJHQYJTNZAOGR-RGIROJJOSA-N 461.366 3.667 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1 8586347 QURJSJMDOQGACP-UHFFFAOYSA-N 452.584 3.932 0 40 JHAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccccc2)c2ccccc21)NCc1ccccc1Cl 8594988 GLLONFBWJPRMCV-VWLOTQADSA-N 477.973 3.936 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 8767271 LQSJVSOGTKNXII-HXUWFJFHSA-N 492.649 3.538 0 40 JHAB CCCCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC)cc3)CC2=O)cc1 8783273 IEZRGGOPQLASGG-HXUWFJFHSA-N 466.534 3.741 0 40 JHAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1 9056440 WOZHWQSRRAOOCW-HNNXBMFYSA-N 458.515 3.916 0 40 JHAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2)cc1C 9120696 BVBWEMZGKWWETH-OAQYLSRUSA-N 469.632 3.894 0 40 JHAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)cc21 9172128 DVZIBWPJFZWJCY-UHFFFAOYSA-N 459.568 3.916 0 40 JHAB COc1ccc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3cccs3)CC2)cn1 9223266 CWHDJVOHSPVJKK-UHFFFAOYSA-N 457.577 3.513 0 40 JHAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1 9226236 TZISTMJPWQPXPA-FQEVSTJZSA-N 475.520 3.821 0 40 JHAB CCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc2c1=O 9252675 IRUCCKAWTYMXJY-UHFFFAOYSA-N 453.564 3.501 0 40 JHAB O=c1cc(CSc2nc3ccccc3s2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]1 9355729 LGNUGNGOXNFNBA-UHFFFAOYSA-N 493.614 3.723 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9365015 OXUMHQIGRJJZQJ-UHFFFAOYSA-N 488.569 3.731 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1 9504419 ZIVBTDPCTZPWEN-UHFFFAOYSA-N 495.395 3.665 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(F)cc2Cl)c1 9545481 UJLBMJHURCETDC-UHFFFAOYSA-N 469.966 3.599 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1nc2ccccc2o1 9579454 CMSUUOHRQIZIAQ-UHFFFAOYSA-N 464.499 3.945 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1ccccc1N1CCOCC1 9634750 HJJAYTVYSASNJV-UHFFFAOYSA-N 469.538 3.644 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1Cl 9674521 JUKALPLQGZRLPF-HZPDHXFCSA-N 452.685 3.579 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3sccc3c2=O)cc1OC 9683484 HNWOOZLVEJTSHD-KRWDZBQOSA-N 480.571 3.915 0 40 JHAB O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)N1CCC(Cc2ccccc2)CC1 9829344 RNDSTDAXKRSOMK-UHFFFAOYSA-N 459.575 3.658 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CN1C(=O)COc2ccccc21 9873147 HVXUXMKKXGIFNM-UHFFFAOYSA-N 452.514 3.923 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2cccn2C)cc1 9908881 CHNYJESHDIKSIE-HSZRJFAPSA-N 458.628 3.754 0 40 JHAB CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC 10111052 SIXQQBCOWPRHSB-UHFFFAOYSA-N 474.623 3.877 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1 10199741 BSUZGUNAQOVSKO-INIZCTEOSA-N 465.645 3.504 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl 10370378 PACRUNOHNMXZJI-CQSZACIVSA-N 482.002 3.670 0 40 JHAB CC(C)(C)OC(=O)N1CCC(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)CC1 11018342 LYTHZTKFIPDNBH-UHFFFAOYSA-N 467.522 3.728 0 40 JHAB COc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(C)cc2)cc1OC 12437653 DPMKPZRKCRWOQM-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB COc1ccccc1N1CCN(C(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC(C)=O)CC1 12490878 QGFLBZBNSZXNQZ-LSGCGUROSA-N 485.669 3.596 0 40 JHAB biogenic,in-vitro C[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12549758 PLILNIRFSHMRFF-AWEZNQCLSA-N 494.499 3.517 0 40 JHAB CCN(CC)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)cc1 12608159 YCUFIXVNZXUAQB-HSZRJFAPSA-N 475.611 3.636 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)C(=O)NC2CCCC2)C2CCCC2)cc1 12640673 VTRHJTKZIUEPPH-HSZRJFAPSA-N 455.599 3.625 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1 12644791 YNBGKKDYQCSIES-NTKDMRAZSA-N 498.649 3.970 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1C 12699750 YUPRYUOKRKJIPT-UHFFFAOYSA-N 451.592 3.858 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12750072 WZYNUOWHAOKLJK-OAQYLSRUSA-N 475.526 3.681 0 40 JHAB Cc1ccc([C@@H](NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2cccs2)cc1 12813111 JRFUIVYUQQMTEH-RUZDIDTESA-N 499.658 3.704 0 40 JHAB CC(C)(CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCOCC1 13037830 IYDKALFXEWQSRN-UHFFFAOYSA-N 485.694 3.704 0 40 JHAB CNC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)cc1 13099064 ZFHIELRILGWDDK-UHFFFAOYSA-N 461.902 3.892 0 40 JHAB COCCn1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N(Cc1ccccc1)Cc1ccco1 13561876 NGTWHOKWJHGLOV-XMMPIXPASA-N 463.538 3.722 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c(C)c1 13672896 MTUVNBZGXKLLLR-UHFFFAOYSA-N 474.579 3.997 0 40 JHAB COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1OC 13856344 LJFYBJWTAQZUFX-UHFFFAOYSA-N 474.970 3.950 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCCCCC1)Cc1ccccc1 13858192 KJULWXSUPPBRHK-UHFFFAOYSA-N 450.988 3.942 0 40 JHAB CCOC(=O)COc1c(Br)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1OCC 14010154 ZQBFOOJMVBDUSD-BOPFTXTBSA-N 489.322 3.887 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nnnn3-c3cccc(F)c3)n2)c(OC)c1 14242211 QROZUEVVGPJZGX-UHFFFAOYSA-N 472.527 3.673 0 40 JHAB C[C@H]1Oc2ccccc2C=C1/C=c1/sc2nc(-c3ccc(Br)cc3)nn2c1=O 16779296 UWKHQRIMPGZTBX-MBNTZHJCSA-N 452.333 3.944 0 40 JHAB COc1cc(OC)c(OC)cc1CN1CCN(C(=O)COc2ccc3ccccc3c2)CC1 19889306 XOIVURDEICIKFG-UHFFFAOYSA-N 450.535 3.589 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)c3nc4ccccc4n32)cc1 19962010 ZTAOCTDEGHFOOU-JOCHJYFZSA-N 497.511 3.840 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1OC 20005298 JTGYCWSADYLHIK-QFIPXVFZSA-N 468.575 3.849 0 40 JHAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 20577321 GUTNUEWJXDSSCE-DEOSSOPVSA-N 482.945 3.510 0 40 JHAB CCCCn1c(COC(=O)/C=C/c2ccc(Br)o2)nc2cc(S(N)(=O)=O)ccc21 21166503 RUJNUQLRPQXALH-WEVVVXLNSA-N 482.356 3.596 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2cc1C 21540862 JWYHFMTUTFSLRW-UHFFFAOYSA-N 491.407 3.679 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Cc1ccccc1 21903147 FBGOULAUMWNOMF-OAQYLSRUSA-N 478.058 3.807 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccc(-c2ccccc2)cc1 23936633 RLUFZSWMGUHWEP-SOKVYYICSA-N 471.513 3.727 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1 23936684 USKSRKHGQXBSLG-UHFFFAOYSA-N 487.486 3.879 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(CN4CCOCC4)cc3)c2)cc1 23967820 PKMGVYDPVXGVNL-UHFFFAOYSA-N 495.601 3.971 0 40 JHAB C[C@@H](Sc1cnc2ccccc2n1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 24754471 CIHIMAOAPFQJEG-MRXNPFEDSA-N 456.593 3.924 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 25965955 QOCJMHXNEUIDFH-QGZVFWFLSA-N 499.530 3.594 0 40 JHAB CCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc1OC 27022575 QLLHKSSGKBQVCC-XQNSMLJCSA-N 462.571 3.751 0 40 JHAB CCSc1ncc(Br)c(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)n1 27794784 ZZAAIEAURYMUMO-MRXNPFEDSA-N 498.468 3.743 0 40 JHAB O=C(NCCCn1cccn1)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 30169406 VNOFMMVCFXPTTM-UHFFFAOYSA-N 466.535 3.819 0 40 JHAB COc1cccc(-n2ccnc2SCC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)c1 32327511 FPYICYYNEOFBBI-UHFFFAOYSA-N 466.563 3.556 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c(C)c1 32640016 XZLUIMSIGNEZCH-RBUKOAKNSA-N 464.012 3.670 0 40 JHAB NC(=O)CCCCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O 32777611 CXLINPPTBYVYHO-UHFFFAOYSA-N 490.532 3.774 0 40 JHAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1 33378935 MULHXPARBQJNEO-UHFFFAOYSA-N 474.384 3.721 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1 35127110 GVKRHIVPDNTBFW-OAQYLSRUSA-N 483.594 3.690 0 40 JHAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C12CC3CC(CC(C3)C1)C2 36063347 LNCIRCXUAMEXQD-IJBPVIJFSA-N 464.603 3.571 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)C2)c1 36128073 AIIHYXSPCZHUQJ-UXHICEINSA-N 474.623 3.907 0 40 JHAB Cc1ccc2c(c1)S[C@H](C(=O)N1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2 37210475 AFXDTCGEXSFJLC-FQEVSTJZSA-N 463.525 3.814 0 40 JHAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1ccc(Cl)cc1 38207056 BVGOZEVWZGOOKD-HNNXBMFYSA-N 463.719 3.866 0 40 JHAB NC(=O)CC[C@H]1CCCN(C(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)C1 60373784 IHWGTZZCGONPOX-OAHLLOKOSA-N 459.388 3.631 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)N[C@H](C)CCc3ccccc3)nc(O)c2C1 67291357 YPSLEBTUDSDLJU-LJQANCHMSA-N 492.645 3.979 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1 103828927 UCIMNWMPWVFIHQ-JOCHJYFZSA-N 499.589 3.922 0 40 JHAB COc1cc2c(cc1OC)CN(C[C@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@H]13)[C@H](C)C2 105371798 HEAXKDZPAXOEMH-MFIHTSOBSA-N 455.595 3.735 0 40 JHAB Cc1ccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)cc1 214671561 UZRTUIIWQJAGDG-OEAKJJBVSA-N 475.570 3.893 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222837793 PNACRCCLPPZDPB-INIZCTEOSA-N 498.020 3.577 0 40 JHAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223156898 HEGJZKUCRIBNKM-GOTSBHOMSA-N 452.555 3.785 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 223635372 XVUBLGUQGRBWHP-UHFFFAOYSA-N 470.591 3.980 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCSCc2cccc(Cl)c2)s1 224015450 GAGNYOXBSLSBHQ-UHFFFAOYSA-N 483.040 3.964 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccc(C)c(Cl)c1 224187926 NDWMFTLFXFAFMV-UHFFFAOYSA-N 495.041 3.959 0 40 JHAB O=C(NCCSC1CCCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224671515 KYWHJVSPFAXVPD-UHFFFAOYSA-N 463.040 3.813 0 40 JHAB Cc1ccccc1N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224692545 XGGBLLYOHVWHDD-UHFFFAOYSA-N 457.640 3.844 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1C 225391671 OKZBMFVOIVFWTQ-NHCUHLMSSA-N 455.609 3.586 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccc(Br)c(C)c1)S(C)(=O)=O 225422928 AZFNKWXZQARSIY-UHFFFAOYSA-N 455.374 3.951 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccccc2)cc1OC 225528692 OAQSHVXWXYIENG-UHFFFAOYSA-N 478.636 3.691 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 225881293 CYFQXUQVGICEHL-CQSZACIVSA-N 475.061 3.874 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)C3(Cc4ccc(F)cc4)CCN(C(C)=O)CC3)CCN2C)cc1 257224919 FDYJTISERUBCKL-VWLOTQADSA-N 467.585 3.521 0 40 JHAB CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1 257259404 KYEYXCPKFHUHKL-QGZVFWFLSA-N 458.488 3.831 0 40 JHAB Cc1cccc(N2[C@H]3CCN(C(=O)COCC(=O)O)C[C@H]3C[C@@]2(C)Cc2ccc(F)cc2)c1 257307479 SYUFBHUAJCPYAJ-UVWWXKGLSA-N 454.542 3.664 0 40 JHAB Cn1cc(CCC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)cn1 257341090 ZIUQUPHTSJLVHY-CHQQOIJLSA-N 467.566 3.508 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O 260707330 BNGDTTQDNZSPEW-HSZRJFAPSA-N 487.666 3.655 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260958022 KSBNYSNDUMJECD-QPPBQGQZSA-N 487.666 3.646 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(F)c(Cl)c1 408623061 XTCINHGIBDXCGP-UHFFFAOYSA-N 467.950 3.510 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1=O 408639073 FBBGKAQSHNAUMT-HPVGEICNSA-N 496.563 3.765 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1 408643996 COGFJVWDTLCQGL-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408670643 XKTOPZRYSYKNNG-RAGBBULCSA-N 492.959 3.549 0 40 JHAB CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(OC)c3)N(CC(=O)OC)C2=S)cc1 409058935 PKUICKRGLXAMLI-YVLHZVERSA-N 460.939 3.764 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409123952 IMQYDWMWOKTIKK-INIZCTEOSA-N 481.578 3.615 0 40 JHAB COC(=O)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 409224079 HJNABNFTLQXSTI-UHFFFAOYSA-N 452.532 3.523 0 40 JHAB O=C([C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 588107281 DPURLWQJCFJFPH-CVEARBPZSA-N 470.451 3.913 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(I)cc2)n(-c2ccccc2F)n1 608928285 DGWGGVHNXUCJSN-UHFFFAOYSA-N 457.268 3.725 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1C(=O)CCc1c[nH]c2ccccc12 618017676 UVVJBBIMOYNBLN-QUFBTCJSSA-N 499.586 3.954 0 40 JHAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc4ccccc4n3)CCO2)C1=O 643555782 BYCBTLNSTBMGBB-MUUNZHRXSA-N 473.573 3.710 0 40 JHAB C=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1 1775953409 NZIBTXKFKUORFB-MRXNPFEDSA-N 484.890 3.719 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 879398 RFNHDVDIYOJJSZ-UHFFFAOYSA-N 480.634 3.848 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)c1 1376209 NBOHPUOONLEKHS-SANMLTNESA-N 480.528 3.819 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C(=O)O)c3)nnc2-c2ccco2)cc1 2324292 OQFBBASXLBMLBT-UHFFFAOYSA-N 450.476 3.965 0 40 JHAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc2c1=O 3320280 MUVUNLBXKGMUMK-UHFFFAOYSA-N 471.966 3.763 0 40 JHAB O=C(COC(=O)c1cccnc1Nc1ccccc1F)Nc1ccc(N2CCOCC2)cc1 3352110 VLLYWQROGQOCOM-UHFFFAOYSA-N 450.470 3.596 0 40 JHAB CCOC(=O)N1CCN(c2nc(N(c3ccccc3)c3ccccc3)nc(-n3ccnc3)n2)CC1 4004394 WNNMJMLCUPRWAU-UHFFFAOYSA-N 470.537 3.806 0 40 JHAB COc1ccc(CC(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)cc1 4163752 LUVNOGYAPPWXIZ-GOSISDBHSA-N 457.246 3.888 0 40 JHAB COCCCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccncc1 6904751 UTBLPFCGWVXODB-UHFFFAOYSA-N 462.373 3.870 0 40 JHAB O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)Nc3ccc(F)cc3)C1)C2)c1ccc2c(c1)OCO2 8300371 UUYNMIUJKRQEOE-DOTOQJQBSA-N 490.491 3.620 0 40 JHAB biogenic,in-vitro Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21 8593433 QDPDZGUCYVFBNU-UHFFFAOYSA-N 499.567 3.735 0 40 JHAB Nn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cc(Cl)ccc1Cl 8708610 MIZRGXXCKQYIHQ-KRWDZBQOSA-N 464.378 3.658 0 40 JHAB O=C(/C=C/c1ccc(-c2ccccc2F)o1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8735296 PYNBJDDXASMLSI-JXMROGBWSA-N 474.485 3.898 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 8745495 QLAFEZJEQUTJTA-QFQXNSOFSA-N 474.492 3.872 0 40 JHAB CC1(C)CC(NS(=O)(=O)c2cc(Br)ccc2Br)CC(C)(C)N1 8861628 HXZJJAPZTBCFOV-UHFFFAOYSA-N 454.228 3.799 0 40 JHAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1 9012790 GOHCKOIWBZEZED-GOSISDBHSA-N 457.578 3.912 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2=O)c1 9095602 IXAULIICPWSJDH-FQEVSTJZSA-N 493.585 3.508 0 40 JHAB COc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(S(=O)(=O)N2CCOCC2)c1 9139481 XNVDDRNEUUHBQZ-UHFFFAOYSA-N 466.968 3.837 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccco3)C2)c1 9260742 FBSHSDCLHODVAO-HXUWFJFHSA-N 477.539 3.720 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 9262842 TXKDUIWZHDVJMV-XREMMQICSA-N 465.119 3.515 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc(CC(=O)Nc4ccccc4C)n3C)sc2c1 9302429 DHGPGDCVIDYZKG-UHFFFAOYSA-N 482.591 3.654 0 40 JHAB COc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CSC3)cc1 9363806 NGTAIHIHLLDCKC-UHFFFAOYSA-N 484.603 3.665 0 40 JHAB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)N(CCc2c[nH]c3ccc(OC)cc23)C1=S 9482211 ATMYJKDXQQHGKM-OAQYLSRUSA-N 450.564 3.565 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N(C)C 9493346 JFMALAMRBJUPEE-UHFFFAOYSA-N 456.895 3.718 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccncc1 9494442 WAFHKLFSDYBLCQ-UHFFFAOYSA-N 465.320 3.695 0 40 JHAB C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2C1 9519134 GVHFWDYOSFSHEK-HXUWFJFHSA-N 479.584 3.797 0 40 JHAB O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9584014 ZJLGGZJHSVVEMP-UHFFFAOYSA-N 495.548 3.552 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc1 9592499 FUZIQSAQRQUNNC-UHFFFAOYSA-N 490.651 3.574 0 40 JHAB COc1ccc([C@H](NC(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c2ccccc2)cc1 9633580 ITXUTRHVDSNFQS-DNQXCXABSA-N 477.586 3.664 0 40 JHAB CN1CCC[C@H](OC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 9705101 XOOGWVFGGWEVJT-KRWDZBQOSA-N 453.358 3.501 0 40 JHAB O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(SC(F)F)cc1 9884018 BLPFYWRMHDDJTB-UHFFFAOYSA-N 452.523 3.816 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(C)c3)cc2)cc1OC 10448130 PWABFUMBXJTWPS-UHFFFAOYSA-N 454.548 3.767 0 40 JHAB NS(=O)(=O)c1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c(Cl)cc1Cl 10544594 REBKQHKMWXDAST-NSHDSACASA-N 453.351 3.537 0 40 JHAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908156 DZBMXZLJWXNVDX-UHFFFAOYSA-N 475.524 3.549 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1 11172873 KBUWOGIEYFXLAF-CYBMUJFWSA-N 455.374 3.589 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)nc2ccccc21 12556632 RWIUQMXTEITWCG-UHFFFAOYSA-N 468.966 3.635 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1cn2cccc(C)c2n1 12732618 ALOCUAWGLOZKLG-UHFFFAOYSA-N 477.542 3.760 0 40 JHAB O=C(Cc1csc(-c2ccsc2)n1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 12790297 JJZQJLJPORSBOZ-UHFFFAOYSA-N 461.512 3.893 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 12904722 OKUCZZIHANWOJO-DEOSSOPVSA-N 466.538 3.609 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13031350 POEGKMFCRMPXEE-VWLOTQADSA-N 459.550 3.957 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 13109084 SXBUGIQKWTXWBQ-UHFFFAOYSA-N 496.408 3.621 0 40 JHAB O=C(c1ccccc1SC[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13128575 NNMPYCKFXJRSMA-HNNXBMFYSA-N 487.068 3.819 0 40 JHAB CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc(Cl)cc1Cl)C(=O)N(CC)CC 13764772 CXTUMSMFQRXCKN-KRWDZBQOSA-N 469.302 3.949 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)cc1 14155422 AFQPMGNRALQRMZ-UHFFFAOYSA-N 489.575 3.510 0 40 JHAB O=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)C1CCN(C(=O)c2cccs2)CC1 14254011 IJMKDQGAJXWFDE-UHFFFAOYSA-N 464.572 3.809 0 40 JHAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)NNc1ccccc1 14270420 MJMMLBFHFSBDTQ-UHFFFAOYSA-N 459.163 3.852 0 40 JHAB CCn1c(SC[C@H](O)COc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 15243869 LVZKOZRIAMAVSZ-GOSISDBHSA-N 493.626 3.902 0 40 JHAB COc1ccc(NC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 15391042 ZIBBKURWQJMRNZ-QGZVFWFLSA-N 452.960 3.929 0 40 JHAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCCCCC1 15791391 NDEZWGDMAPXTKS-UHFFFAOYSA-N 485.650 3.839 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12 16009723 ZHVCBNYGCFKZDY-JVGYHMDPSA-N 476.385 3.672 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)ccc21 16809123 KCKXNSBHJFUTQD-AWEZNQCLSA-N 493.585 3.520 0 40 JHAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 18019260 SCOUUMZUEFCBNJ-QFIPXVFZSA-N 466.607 3.735 0 40 JHAB CC[C@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)C(=O)OC 19946597 GOFQVNXXVYVVBR-HNNXBMFYSA-N 488.635 3.971 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc12 19973183 PLHLUWGLBSMIMM-DEOSSOPVSA-N 489.599 3.937 0 40 JHAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)cc1 20503602 RKNJRGLVPHXAGS-XUZZJYLKSA-N 499.611 3.616 0 40 JHAB biogenic,in-vitro CCOC(=O)C1CCN(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)CC1 20749065 IAIICDNRMIPICH-UHFFFAOYSA-N 472.401 3.503 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1CC(C)C 21621554 AEECSDARFPSZON-OAHLLOKOSA-N 468.023 3.860 0 40 JHAB Cc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22929106 RWMAPPQDBIIGMO-MHZLTWQESA-N 482.588 3.666 0 40 JHAB O=C(Nc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)s1)c1ccco1 23690543 JIROLGSRMWIJLJ-UHFFFAOYSA-N 450.442 3.970 0 40 JHAB COc1cc(OC)cc([C@H](NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2nccn2C)c1 24023079 RTFSXOLISHVCPJ-CZILXDHESA-N 494.636 3.756 0 40 JHAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 25639528 FREGGHFFBYHRQY-HXUWFJFHSA-N 459.468 3.881 0 40 JHAB O=C(CCN1C(=O)COc2ccccc21)N(Cc1cccs1)c1ccc2c(c1)OCCO2 26391542 XVAQOLOMHWPMCO-UHFFFAOYSA-N 450.516 3.868 0 40 JHAB C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 27573293 BHURJCVHVROIND-JKSUJKDBSA-N 474.483 3.730 0 40 JHAB COC(=O)c1ccccc1-n1ncc(N2CCCN(Cc3ccc(F)cc3)CC2)c(Cl)c1=O 29411084 GKWCVYCFWBYUIB-UHFFFAOYSA-N 470.932 3.524 0 40 JHAB CCN(C(=O)COC(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1)c1nc2ccccc2s1 32913721 IKQKNACVIYNHSX-CQSZACIVSA-N 459.959 3.552 0 40 JHAB CC[C@@H](C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CCC3CCCC3)CC2)C1=O 35744088 BFNJFRXACPAMPL-OAQYLSRUSA-N 468.642 3.539 0 40 JHAB COc1cccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1 36366907 GTEUVPJZPHRZFM-UHFFFAOYSA-N 461.543 3.530 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1F 36576256 IUHXBRPOAGIDGK-TZIWHRDSSA-N 456.905 3.644 0 40 JHAB Cc1ccc(NC(=O)c2nnc(COC(=O)Cc3cc(Cl)c4c(c3)OCCO4)s2)cc1 40047295 KGMDCVUMDIOQOG-UHFFFAOYSA-N 459.911 3.809 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(Cl)ccc1Cl)CC(=O)N2 40400154 TUQAVRYUCIVHFC-LLVKDONJSA-N 474.304 3.893 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 40400194 GSMRBNFXTLJROE-CQSZACIVSA-N 457.412 3.905 0 40 JHAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccccc4)c(=O)c4sccc43)n2)cc1OC 48987552 LICOLLPEGWPDLM-UHFFFAOYSA-N 476.514 3.720 0 40 JHAB CSc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1cc(C)ccc1C 49004090 HLNHWYLBNHHBBZ-UHFFFAOYSA-N 452.561 3.586 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c1 57427036 PTDGPWHLSDZLKQ-UHFFFAOYSA-N 461.543 3.731 0 40 JHAB O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NC1CCCCCCC1 79475238 MSJWLVVZNJLWCA-UHFFFAOYSA-N 453.583 3.570 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)cc1OC 85879924 BBXMNBDITQLYIW-RBBKRZOGSA-N 451.567 3.950 0 40 JHAB biogenic COc1ccc(-c2n[nH]cc2[C@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)cc1 96117648 NTGMIFSLKLRDCS-LJQANCHMSA-N 457.581 3.830 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1 103522272 RDPTVCKMOMNUHL-VNSJUHMKSA-N 495.535 3.732 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1 109016369 NDUOGFNRMBYNIH-UHFFFAOYSA-N 488.411 3.801 0 40 JHAB COC(=O)[C@@H](OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C 118931071 PVOZZAQMWMLSIJ-YKHHJDLUSA-N 464.599 3.653 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccc3ccccc23)C1 222623384 JBKUIQKPQSOPQF-LJQANCHMSA-N 456.539 3.705 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222678754 INJKZRIEPRSDGM-AWEZNQCLSA-N 451.350 3.861 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223103063 NHKIKWCXLHPQJV-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 223632037 OHBQLWDDTVXSHS-INIZCTEOSA-N 480.346 3.532 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223672058 AJVJIIQYRQLXQY-UHFFFAOYSA-N 469.003 3.607 0 40 JHAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1C 223751033 KXDQQYMMLZDUNY-UHFFFAOYSA-N 494.617 3.813 0 40 JHAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323343 SQSSWAOTBPEGPZ-XMMPIXPASA-N 482.602 3.977 0 40 JHAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 224360885 BZJDINQJQAAEGX-UHFFFAOYSA-N 465.015 3.639 0 40 JHAB O=C(NCC1CCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224367680 JYQRVKISAUSTFU-UHFFFAOYSA-N 457.434 3.687 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1 224460610 WDXKJPQZQRORHQ-UHFFFAOYSA-N 456.593 3.694 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1cccc(CN2CCCC2)c1 224638705 RGGJWCOYBHIZTQ-UHFFFAOYSA-N 499.677 3.715 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224785874 CTSAQLOJNBBIDV-UHFFFAOYSA-N 490.069 3.794 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1C 224808747 KHNZLPNIADCQBZ-UHFFFAOYSA-N 456.967 3.837 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(OC)cc1)S(C)(=O)=O 224845161 RCAAHHBFMIAKSW-DEOSSOPVSA-N 473.639 3.542 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Cc4ccncc4)cc3)s2)c1 225175699 BKPNXHPNFFRZKB-UHFFFAOYSA-N 465.560 3.885 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225537310 GNZJHZZIWRUIFH-SIKLNZKXSA-N 491.629 3.622 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 225663232 GDVVHTPOZNVQAZ-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)ccc21 225714698 KUERBFFRCYRCCG-RMKNXTFCSA-N 457.621 3.664 0 40 JHAB COc1ccc(N2CCC[C@@](C)(C(=O)Nc3ccc(OC(F)(F)F)cc3)S2(=O)=O)cc1 225952090 UASLRYWFSDZLBE-IBGZPJMESA-N 458.458 3.921 0 40 JHAB Cn1cc(-c2cc(C(=O)N3CCC[C@@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccn2)cn1 257208497 BMKFDDZLQUNMRQ-OAQYLSRUSA-N 466.545 3.663 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1 408555584 BDKNIRNNCIYFDK-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408654659 GIUNWVOQASVRTR-HMXCVIKNSA-N 458.514 3.718 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc2ccccc12 408662857 NVEWTOOOHINTJU-QXVOXHNYSA-N 466.493 3.947 0 40 JHAB COc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1I 408815403 JGZVGSAAMFEASG-UITAMQMPSA-N 454.083 3.728 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(OC)c1 408969611 QQMMTOLPWSYOFZ-UHFFFAOYSA-N 483.384 3.506 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(C(F)(F)F)cc3)c2=O)=N1 409040514 YOWQTOVMBJYYFV-LVSKKATPSA-N 472.488 3.817 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 409175475 ZMSGPSKGGASWBR-LICLKQGHSA-N 461.877 3.808 0 40 JHAB O=C1CN2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594503 GUFVYIUQNBJIRL-LJQANCHMSA-N 480.927 3.699 0 40 JHAB CC(C)Cc1ccc([C@H](C)C(=O)NCc2cn(C[C@@H]3CC(=O)N(Cc4ccccc4)C3)nn2)cc1 1889299854 ZHUWONGFKXUNEX-XUZZJYLKSA-N 473.621 3.945 0 40 JHAB COc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)c2ccc(I)cc2)cc1 799731 KKYBBLLVBVXHDH-QGZVFWFLSA-N 490.219 3.909 0 40 JHAB CCCc1cc(=O)n2c(C(=O)Nc3ccccc3)c(C(=O)Nc3ccc(C(=O)OC)cc3)sc2n1 1320792 ASLCPHFMUVLKDB-UHFFFAOYSA-N 490.541 4.000 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2COCCO2)c(C)c1 1335292 SVMNEGYUHZHRJG-QFIPXVFZSA-N 484.618 3.677 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)COC)c1C 2647281 MGZBDIKJZSMCDB-CYBMUJFWSA-N 457.552 3.701 0 40 JHAB C[C@H](Cc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccccc1 3280377 RZZNGOKWZFIOIZ-CYBMUJFWSA-N 493.374 3.674 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1Br 5949333 UUSNBDQAIYDLRE-UHFFFAOYSA-N 477.428 3.726 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3)cc2Cl)CC1 8831628 GXTHSVAUIBIDPE-UHFFFAOYSA-N 460.987 3.534 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)NCCc1cccs1 8938455 DDFZOPUUNDUPOS-HNNXBMFYSA-N 464.012 3.741 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1 8995037 VGTJPSXQJRNOLL-SANMLTNESA-N 492.551 3.785 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)CC2)cc1 9115131 SLWCHGHXNRZNGB-UHFFFAOYSA-N 496.677 3.936 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)cc1 9125688 WJJXFLMWJXLTND-UHFFFAOYSA-N 457.596 3.725 0 40 JHAB O=C(O)Cc1ccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)cc1 9200502 FOBCCXNHKLTWEV-UHFFFAOYSA-N 495.298 3.699 0 40 JHAB COc1cc(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc(OC)c1OC 9252098 FBMAOMSOAZYWIF-UHFFFAOYSA-N 460.465 3.924 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 9305221 MSKDFGLKHIHFDC-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 9426077 OWKBOUYOTIAGJE-UHFFFAOYSA-N 469.563 3.703 0 40 JHAB Cc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)o1 9544883 FVYCRZIEEKKDQJ-YCABEKBOSA-N 480.970 4.000 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2ccccc21 9562608 JODAGGYSJDDINF-UHFFFAOYSA-N 481.549 3.677 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9588228 VHSZQXZREGOQLV-KRWDZBQOSA-N 478.998 3.857 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(-c3nc4ccccc4s3)s2)NC(=O)N[C@@H]1C 9639824 JDSFUUGSYCSDSH-LLVKDONJSA-N 457.533 3.700 0 40 JHAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9661743 DGOIXUHJZBNRQH-UHFFFAOYSA-N 489.648 3.666 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 9668637 XQMHJMCOKCWVFS-UHFFFAOYSA-N 465.575 3.523 0 40 JHAB Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)cc1 9843485 SHCSBMICXRPPIO-UHFFFAOYSA-N 468.435 3.572 0 40 JHAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 10229574 HMQKLCRSHKAMDG-UHFFFAOYSA-N 453.446 3.571 0 40 JHAB CCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1 12310240 YVUOBMUJWNUZPG-UHFFFAOYSA-N 459.579 3.593 0 40 JHAB Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)o1 12482250 WKZFEAFZZJULEJ-CJFMBICVSA-N 491.523 3.542 0 40 JHAB CSc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 12541213 JDRRUKFPANXNBO-IZZDOVSWSA-N 468.984 3.507 0 40 JHAB CC(C)CC(=O)Nc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12780194 TUXIPWUDXASACZ-UHFFFAOYSA-N 497.539 3.837 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 12895455 ZTTLHYIBDVTSPR-QHCPKHFHSA-N 466.497 3.766 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3ccc4c(c3)OCO4)o2)c1)N1CCCCC1 13116206 OALSEKVUXOYGJS-UHFFFAOYSA-N 459.549 3.932 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504986 YISVVDIDODMMDC-AREMUKBSSA-N 488.567 3.789 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 13838903 OTIJXFUIMFVWFC-FPOVZHCZSA-N 469.607 3.940 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)C1 14108344 UKLGVHPOSUBDHH-YKSBVNFPSA-N 496.007 3.999 0 40 JHAB CCCCc1c(-c2ccccc2)n(CCc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15106319 YQJGHKHVIBFUPV-UHFFFAOYSA-N 455.562 3.939 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C(=O)NC2CC2)c1 16173072 UCHRXYSTBPNMFX-LJQANCHMSA-N 490.423 3.832 0 40 JHAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1C 16312590 ABVPAGBACVAUJR-UHFFFAOYSA-N 492.601 3.751 0 40 JHAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1F)N(CCCN1CCOCC1)C3=O 16741918 FYEHJFQETVSGJD-QHCPKHFHSA-N 450.510 3.816 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)c1 16944313 YVGRJDVQXIFDIM-UHFFFAOYSA-N 471.926 3.923 0 40 JHAB Cc1ccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)nc2c1C 17122324 YLYLEWCBVOPOEH-QGZVFWFLSA-N 459.593 3.965 0 40 JHAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)c1 17135462 XUGOROOXCFFZBV-UHFFFAOYSA-N 489.923 3.995 0 40 JHAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 19822645 DPYMYTVVJYKHMI-OAQYLSRUSA-N 478.662 3.997 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 20043856 NXGQDLLQENEHTF-SFHVURJKSA-N 484.574 3.785 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O)c1ccc(OC)cc1 20455921 CFRSSSYGIFZEQF-IBGZPJMESA-N 469.401 3.800 0 40 JHAB CCOc1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 20487400 IPVQSGJQSANUPH-UHFFFAOYSA-N 454.548 3.849 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 21607028 QNAVDGLLYPXVKQ-LBPRGKRZSA-N 470.831 3.902 0 40 JHAB CC1CCN(C(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 22233205 XDNJLWSXCNVORJ-UHFFFAOYSA-N 450.988 3.944 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)CC2)cc1 22699549 GXCBKFHIYXNZEX-XMMPIXPASA-N 470.635 3.937 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12 23125481 XLBBCQBSBOGVIW-UHFFFAOYSA-N 497.958 3.734 0 40 JHAB CCc1ccc(C(=O)N2CCN(C(=O)c3ccc(OCc4cscn4)c(OC)c3)CC2)cc1 25470318 WZERULLBSIZMAU-UHFFFAOYSA-N 465.575 3.891 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1S(=O)(=O)Nc1ccc(C)cc1 31500796 HMXZFFCFRUQHII-HXUWFJFHSA-N 491.573 3.824 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1cccc(N2CCCC2=O)c1 32768208 GDAXEXUAKLMAMP-UHFFFAOYSA-N 485.606 3.784 0 40 JHAB Cc1ccccc1-c1cc(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)c2cnn(C(C)C)c2n1 32879915 TZTFRGXRKUUTSM-UHFFFAOYSA-N 477.590 3.706 0 40 JHAB NC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)c2ccccc2O1 32986106 DUBIHPCMKKOWCI-HXUWFJFHSA-N 496.306 3.687 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2CC)cc1 33658058 FOHYLQNOUUBCMF-UHFFFAOYSA-N 455.559 3.703 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC 38753394 NSRDEESRHSADBU-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 38757203 LEIUZDTUGHXOMT-DENIHFKCSA-N 474.623 3.556 0 40 JHAB Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@H]4CCCO4)c4ccccc34)NC2=S)cc1C 39556397 RMLBSLZCHOEFFW-SGMQAHBGSA-N 488.613 3.816 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C 39983776 FRRVSYYUJARLGB-YPMHNXCESA-N 489.377 3.622 0 40 JHAB COC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 46086293 YNZMUFXKYLXRAN-FGZHOGPDSA-N 470.635 3.736 0 40 JHAB CCCSc1ncc(Br)c(C(=O)NCCCC(=O)NCc2ccc(C)cc2)n1 46086843 KEGGBXAXROJGER-UHFFFAOYSA-N 465.417 3.876 0 40 JHAB COc1ccc(CCNC(=O)Nc2nnc(SCC(=O)NCc3ccccc3Cl)s2)cc1 49363271 RKNQVKHTBGPJLW-UHFFFAOYSA-N 492.026 3.973 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3[nH]ncc3c2=O)cc1 51316492 DYVMWIIBFZWSGJ-UHFFFAOYSA-N 457.462 3.517 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(SC)c3)c2=O)c1 57426851 NIFSQAAJFNEKPA-UHFFFAOYSA-N 467.572 3.642 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)c1 57491547 VMSPWPYIFFYSCU-UHFFFAOYSA-N 453.907 3.709 0 40 JHAB Cc1ccc(N2C(=O)c3ccc(N4CCOCC4)c4c(N5CCOCC5)ccc(c34)C2=O)c(C)c1 59484529 LALAQJFUWNBDJV-UHFFFAOYSA-N 471.557 3.930 0 40 JHAB CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)C1 60033423 AVPSBPKYCKISSX-RDJZCZTQSA-N 478.515 3.717 0 40 JHAB O=C(CN1CCN(c2ncccn2)CC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 62284465 SSKJBGHECTWFPG-UHFFFAOYSA-N 484.482 3.508 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc(OC)c1 67207148 NTCXBWYUAFOULC-UHFFFAOYSA-N 485.949 3.582 0 40 JHAB C[C@H](NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)c1ccccc1 67318231 XAHIQFDAXOBOCQ-KRWDZBQOSA-N 451.486 3.991 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)NCc1ccc(F)c(Cl)c1 67673769 WHGASCXNWHEMON-UHFFFAOYSA-N 479.867 3.601 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCc1ccc(F)c(Cl)c1 67694868 OMJINCGQLOBZIH-UHFFFAOYSA-N 475.904 3.521 0 40 JHAB C[C@]1(c2ccc(Br)cc2)CC(=O)N(CC(=O)Nc2ccc(F)cc2Cl)C1=O 78733052 IQJVCEPAFDZDQM-LJQANCHMSA-N 453.695 3.897 0 40 JHAB COc1cccc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCN2CCN(C)CC2)c1 97165246 UBTUOBSLKLLIDT-QHCPKHFHSA-N 485.426 3.773 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223114936 WCXGGNCTABYZRZ-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1C(C)C 223382232 LEYOWZFQSAXNBQ-QGZVFWFLSA-N 450.576 3.905 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968045 UMTVIDRMUQUVPA-GOSISDBHSA-N 472.634 3.608 0 40 JHAB Nc1nc(N)nc(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)n1 229763969 QOQCHVKVMJNXND-CRQYIDQLSA-N 471.590 3.951 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(c1ccc2c(c1)CCC2)[C@H]3C(=O)NC(C)(C)C 245230356 PWAVRZVBAYVJOI-IFOLCHACSA-N 499.611 3.692 0 40 JHAB CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 252445439 CGMUHSNJRXPSSA-OWKZZHMHSA-N 490.508 3.923 0 40 JHAB biogenic,in-vitro COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H]2c2cccc(Cc3cccc(F)c3)n2)CC1 257211380 BYQIPVJJYZVXBT-QHCPKHFHSA-N 453.558 3.750 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1OC 260734028 FSILAECVELOFOZ-NVXWUHKLSA-N 466.987 3.635 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3C)Oc3cc(C)ccc32)cc1 260848730 PFJQQJJUAPRTKJ-RUZDIDTESA-N 480.586 3.763 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 260890340 CHBVPOYGUATUDT-UWJYYQICSA-N 458.580 3.515 0 40 JHAB 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)cc1 408645209 HTFHKMYCVXCXGZ-UMUUVQLOSA-N 474.944 3.942 0 40 JHAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ncccc3C)n2C)C(C)C)c1 409170850 WSWJJQSHHSKYSQ-LJQANCHMSA-N 452.584 3.685 0 40 JHAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1)S(C)(=O)=O 409178128 FBRMELOHLNMGPB-UHFFFAOYSA-N 493.994 3.789 0 40 JHAB O=C1CCCN1CCCOc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1 585270075 DMYFTAPNLWFOMQ-UHFFFAOYSA-N 456.558 3.623 0 40 JHAB O=C(Cn1cncn1)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1Cc1ccccc1 643557362 YZQLTSWAWCHOTP-DEOSSOPVSA-N 453.546 3.923 0 40 JHAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cn(C)nc2C)Cc2cc(F)c(F)cc21 643581632 ZCGSANBCAWPAFG-UHFFFAOYSA-N 475.584 3.896 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)Cc1ccccc1Cl)C2 1549167581 PYOFATZCOXWAMB-XMMPIXPASA-N 480.008 3.734 0 40 JHAB CC(=O)N1CC[C@H]2CCCCN(Cc3cccs3)CCOc3ccccc3C(=O)N[C@H]2C1 2037978487 YQLGLCJVEGJCSC-OFNKIYASSA-N 455.624 3.780 0 40 JHAB COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2cc1OC 918719 NJVNFHGFTJPASL-UHFFFAOYSA-N 496.541 3.732 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCc3ccccc3)cc2c1 928157 CIOYHENGSKNBIH-UHFFFAOYSA-N 478.662 3.942 0 40 JHAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1OC 1363045 HPGJMBJYPUGTSR-OAHLLOKOSA-N 463.943 3.976 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)COc3ccc(Cl)cc3)n2)cc1 1372816 WHQTUQUOWGBELV-UHFFFAOYSA-N 492.923 3.658 0 40 JHAB O=C(c1ccco1)N1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2Cl)CC1 1508000 WEBPFMQFDSZCBH-UHFFFAOYSA-N 457.321 3.737 0 40 JHAB C[C@H]1CNC(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=N[C@@H](C)CN5)cc4)cc3)cc2)=N1 1687833 WKZMKLCYEASVOS-ROUUACIJSA-N 480.572 3.668 0 40 JHAB CN(C)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 2378712 MSUHRVPCQMHEDS-UHFFFAOYSA-N 458.657 3.618 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 2655393 QBAQGDNVWWOIHU-UHFFFAOYSA-N 464.934 3.869 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)C(C)(C)C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3241090 OUJXWVXMSSQPMJ-ZHACJKMWSA-N 487.574 3.627 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl 3260993 ATWCWZLNPTZWQZ-IBGZPJMESA-N 498.322 3.778 0 40 JHAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1-c1ccccc1 8614910 LQYVKUQDFQBSMW-UHFFFAOYSA-N 483.941 3.968 0 40 JHAB CCc1ccc([C@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 8749188 APIJYOXRBKTMEB-QHCPKHFHSA-N 470.616 3.851 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1 8754068 NUWQUXTXPXCFDA-FPYGCLRLSA-N 491.541 3.761 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCCCOc3ccc(Cl)cc3)c2)C[C@H](C)O1 8766916 PRKTVJLSSOWFCP-ROUUACIJSA-N 481.014 3.727 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 8793364 PDVPNYYANUVQTH-UHFFFAOYSA-N 453.568 3.584 0 40 JHAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9158640 GWEBJSRHSQNRTI-UHFFFAOYSA-N 453.905 3.588 0 40 JHAB CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1 9220963 IZWXMCHQKUEVGB-UHFFFAOYSA-N 463.559 3.652 0 40 JHAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(F)(F)F)cc2)cc1OC 9252621 OTFKNVNDXROGCB-UXHICEINSA-N 488.466 3.647 0 40 JHAB CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCc1nnc(-c2ccccc2)o1 9263618 YZZGGVAINXQMCC-UHFFFAOYSA-N 450.524 3.830 0 40 JHAB CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21 9264000 BBWKHTLVAXJPKE-UHFFFAOYSA-N 453.543 3.610 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)c2C)no1 9283971 PYWZINUVRSQSKD-UHFFFAOYSA-N 497.529 3.502 0 40 JHAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12 9427580 MLJBYLXGDPBXNI-UHFFFAOYSA-N 475.592 3.986 0 40 JHAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21)C(C)C 9519915 AZWBQXGCQSFHPP-UHFFFAOYSA-N 491.560 3.977 0 40 JHAB CN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)S(=O)(=O)c1cccs1 9549076 GGUNAZWFXDJFQW-QGZVFWFLSA-N 463.968 3.993 0 40 JHAB O=C(CCCSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 9646929 VYNCFSRNWVKSMX-UHFFFAOYSA-N 471.000 3.578 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(OC)c1 9690859 MBHRIRSXSYQJNQ-LXFBAYGMSA-N 487.556 3.988 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)[C@@H]1CCS(=O)(=O)C1 9703766 MPVCTDZHNQCXPV-VQIMIIECSA-N 456.004 3.509 0 40 JHAB O=C1[C@H]2[C@@H](Sc3[nH]c(=O)sc3C23CCCC3)C(=O)N1c1ccc(Br)cc1 9705022 DKPJKZISWINIBN-VXGBXAGGSA-N 451.367 3.675 0 40 JHAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c2ccccc2O1 9724686 OLSZFBNEKXOCSC-HKUYNNGSSA-N 466.588 3.501 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCC2)cc1 9934304 JIDJUWFKFWAULG-NRFANRHFSA-N 465.506 3.590 0 40 JHAB NC(=O)Cn1c(CSc2nnc(Cc3cccs3)n2C2CCCCC2)nc2ccccc2c1=O 9951685 FXDSTJHQZLFMJZ-UHFFFAOYSA-N 494.646 3.923 0 40 JHAB Cc1ccc2nc(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)cc(=O)n2c1 9987654 SXSKBIXQMWRFCJ-UHFFFAOYSA-N 489.981 3.578 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 10109500 WFDRCYWPCWPELT-SKCUWOTOSA-N 485.540 3.742 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 10323880 SVUHUAYDVXZGPK-UHFFFAOYSA-N 492.569 3.831 0 40 JHAB O=C(Nc1cc2c(cc1Cl)OCCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1 11004725 WFUXNNPOWSHJFL-UHFFFAOYSA-N 468.934 3.680 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12489521 PIQOUKDPBZCPGL-WIOPSUGQSA-N 491.613 3.856 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)sc2c1CCC2 12821937 KIAFYDUUDCQTBE-UHFFFAOYSA-N 482.612 3.827 0 40 JHAB Cc1cccc2c(=O)n(CCC(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cnc12 12929310 AZHYFNQMYHEYLI-UHFFFAOYSA-N 480.874 3.864 0 40 JHAB O=C(CN1CCN(C(=O)c2sccc2-n2cccc2)CC1)Nc1ccc(OC(F)(F)F)cc1 12980178 PIGYAXNGJDGELN-UHFFFAOYSA-N 478.496 3.834 0 40 JHAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@H]3CCCO3)c2C)no1 13040874 MQPHUGDYXCVURR-RQWLHQTBSA-N 487.560 3.848 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nnc1C1CC1 13126083 ZFAMKFVCISEKDS-UHFFFAOYSA-N 485.635 3.727 0 40 JHAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507289 AHUOXKNTJLLDDD-RUZDIDTESA-N 474.561 3.800 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc(OC)c1O 13567414 BXOLIYQFGFNMFZ-OAHLLOKOSA-N 453.520 3.568 0 40 JHAB Cn1c(SCc2ccc(Cl)cc2)nc(=O)c2c1NC(=O)C[C@@H]2c1ccc2c(c1)OCO2 13567499 VHRBTSDVTJNAKC-OAHLLOKOSA-N 455.923 3.929 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 13573561 OXAATZUTCHRZIE-GTENMVSRSA-N 459.354 3.715 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715924 VZLZWRNDUOFADV-HXUWFJFHSA-N 487.519 3.738 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c2ccccc2N1 14482767 DCPRVHYZHZRTPV-FQEVSTJZSA-N 493.541 3.713 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)/C=C/c1cccc2cccnc12 14903283 BEHCVDINMPHDLF-BUHFOSPRSA-N 454.530 3.969 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1S(=O)(=O)N1CCCCC1 15139974 VJDQKOCXGSQDCM-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC 19560118 XKYQUQDMGJYQSS-DEOSSOPVSA-N 476.606 3.712 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(F)c(C(F)(F)F)c1 20015737 ZIHBAEGMRQJMRC-UHFFFAOYSA-N 454.829 3.766 0 40 JHAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1 20244790 PUCTURZGDWMBIS-UHFFFAOYSA-N 486.638 3.617 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc(OCc2ccccc2)cc1 20460854 ZHRREWNBNXQNMC-UHFFFAOYSA-N 490.585 3.534 0 40 JHAB Brc1ccc(-c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn2)cc1 20738117 HVNAXUIROLIPPY-UHFFFAOYSA-N 453.340 3.957 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)c1ccccc1 21229829 WCQYGYOFGXPXQT-QFIPXVFZSA-N 453.516 3.944 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N(C)Cc3c(F)cccc3Cl)c2c1 22402571 IHOTUOJLJWYUIJ-UHFFFAOYSA-N 479.961 3.623 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 22924940 YLYGKJMBWJYKND-DEOSSOPVSA-N 477.657 3.872 0 40 JHAB O=C(NC(=S)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(Cl)cc1Cl 25325850 DCUVHWSLOBFPAG-SFHVURJKSA-N 456.370 3.810 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCCC1 26115150 DGIPFAAHDXHWEW-UHFFFAOYSA-N 480.055 3.809 0 40 JHAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 29957007 NTCVHONIFJLEON-IBGZPJMESA-N 485.466 3.652 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(CCc2ccc(O)cc2)CC1 32872031 GJKZTTFFADJQBW-UHFFFAOYSA-N 470.635 3.981 0 40 JHAB CCn1c(SCC(=O)N2CCOc3ccc(C)cc32)nc2c3cc(OC)ccc3n(C)c2c1=O 33141822 VJJSCIIZBCGBJI-UHFFFAOYSA-N 478.574 3.743 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)c1 33309896 KCZFRZMXOJATOA-UHFFFAOYSA-N 495.605 3.560 0 40 JHAB COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1 33510194 UNWMKFGXNBRBFV-XOYGFPHKSA-N 494.638 3.917 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)o1 33524940 LVGNSOMXVKSHGJ-NDENLUEZSA-N 477.429 3.646 0 40 JHAB CCN(CC(=O)N1CC[C@@H](C)Sc2ccccc21)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 35414119 NCFNSDBVQOXYIJ-MRXNPFEDSA-N 482.606 3.680 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 35782160 GICOSEUCOKLLPC-KCZVDYSFSA-N 463.578 3.524 0 40 JHAB C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccccc2)C1=O 36875686 ZFQXMTSLIIOLEG-MHZLTWQESA-N 486.528 3.633 0 40 JHAB Cc1nnsc1C(=O)N1CCC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 43987147 ITHMTXINNANABQ-UHFFFAOYSA-N 459.959 3.746 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)cc1 46027433 USEFXFMUMJUGHT-UHFFFAOYSA-N 453.564 3.834 0 40 JHAB COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C=C(c2ccccc2)N=3)cc1 57354886 WLPQJOZGULIEAQ-VNLJKWRZSA-N 452.535 3.789 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1OC 64986000 TWQBMUWRFXUOIB-XMMPIXPASA-N 482.558 3.916 0 40 JHAB COc1cccc(-c2nc(-c3cc(C(=O)NCCN4CCOCC4)c4ccccn34)cs2)c1 96154887 UDIBYKHEYUDFHP-UHFFFAOYSA-N 462.575 3.800 0 40 JHAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCc4ccccn4)cc32)n1 96156498 YDANGFMOLFCUBF-QHCPKHFHSA-N 466.545 3.976 0 40 JHAB Cc1ccc(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 97943796 OJZCOVHQWLIPNI-HSZRJFAPSA-N 459.550 3.657 0 40 JHAB COc1ccc(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 102086945 GAPYKQIMVZAMDX-UTIOJAHRSA-N 476.960 3.952 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 103687466 WHSDFCINUNUXGN-YNHQPCIGSA-N 451.133 3.761 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CCC[C@@H]23)[C@@]2(C)CCC3(C[C@H]12)OCCO3 123378658 ZXPXOMWDXZTQRM-CBIJTAIPSA-N 492.609 3.787 0 40 JHAB COC(=O)c1cn(C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c2ccccc12 222610028 FBCRBCDIZWZGPO-XMMPIXPASA-N 490.537 3.866 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222773663 BSOMLJKYSZHVIK-CQSZACIVSA-N 451.350 3.861 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223098531 DBMUYQWCUXLXLP-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 223126612 WMFCXTLSVCYXRR-MSOLQXFVSA-N 467.541 3.534 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223158591 HNOSCQMDNWRLCX-IBGZPJMESA-N 494.057 3.748 0 40 JHAB COC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1Cl 223615154 CBBQOSCKIAVOGG-UHFFFAOYSA-N 463.943 3.953 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224086461 LKNVQFJUTPRLNU-NRFANRHFSA-N 487.666 3.766 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)S(C)(=O)=O)c1 224305738 WYFMLPJVFQPIFF-UHFFFAOYSA-N 457.596 3.924 0 40 JHAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 224470524 SSBZXOQZZAVHET-XMMPIXPASA-N 456.608 3.564 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(CN4CCOCC4)cc3)ccc2C)cc1 224562018 ZOBPPNYAWUFPJB-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224681990 YZIMPWSZBIGMEJ-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(Cl)cc1Cl 224925471 LOKRVSLOFGMKQS-UHFFFAOYSA-N 463.358 3.874 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225082627 ZYRBLZKNCOAHQE-FCHUYYIVSA-N 487.666 3.873 0 40 JHAB CN(C)CCOc1ccccc1C(=O)N1CCCC[C@@H]1c1ccc2c(N)c(C(=O)N(C)C)sc2n1 257310425 UFAIAWLCSLAHNF-HXUWFJFHSA-N 495.649 3.888 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3nc(C)cc(O)n3)c2)C1 260788362 ZGOAOJLFZKOBFF-IBGZPJMESA-N 496.589 3.514 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260811050 MNKPYVICZKITCL-RHSMWYFYSA-N 454.976 3.779 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408581356 SLDYFJIIEYDEBX-QGZVFWFLSA-N 491.931 3.990 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NC[C@H]1CCCO1 408601340 FTJPBSFDQIUUEJ-OAHLLOKOSA-N 492.903 3.834 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c1 408614657 FZSLPOQOHKMKQY-GOSISDBHSA-N 461.493 3.756 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 408615694 CGEQRWIIPXZLOL-UHFFFAOYSA-N 484.530 3.568 0 40 JHAB COc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1Cl 408629892 JVAILWPFAZKRGX-UHFFFAOYSA-N 499.976 3.838 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCCCn1ccnc1 408636680 SRSFFVINDSRRPV-UHFFFAOYSA-N 483.377 3.576 0 40 JHAB O=C1CCCCN1CCCOc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1 585279916 HLBUVLVQYOIUHM-HHHXNRCGSA-N 452.595 3.874 0 40 JHAB O=C(Nc1ccc(-n2ncc3c(O)ncnc32)cc1)c1nnn(-c2cccc(F)c2)c1C(F)(F)F 591131978 XEFKETJVYLFUKP-UHFFFAOYSA-N 484.373 3.512 0 40 JHAB CCN(CC)CC(=O)N1Cc2ccccc2N(C(C)=O)CC[C@H]2CC[C@@H](C1)N2Cc1ccncc1 643567374 DPYSPXYKRALYRM-FTJBHMTQSA-N 477.653 3.542 0 40 JHAB CCN(CCO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643580612 PSAIGGUSSDCVLA-UHFFFAOYSA-N 489.616 3.538 0 40 JHAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCC1)CC2=O)NCc1ccccn1 958317693 DWZQRMRWIRYCLR-GOTSBHOMSA-N 488.632 3.556 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)cc1 710579 JVVDQULSKPCMIT-OAQYLSRUSA-N 492.532 3.510 0 40 JHAB O=C(NC1CCCC1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 901649 HENSGGXSVOKLEW-RUZDIDTESA-N 487.516 3.586 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1F 903538 YBHGNUFFTRFBGE-OAQYLSRUSA-N 464.545 3.658 0 40 JHAB COc1ccc(-c2nsc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ncnc23)cc1 1370810 RUKJDRKISZYRBR-UHFFFAOYSA-N 481.603 3.581 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 1372997 IAPSURHFPHHYRC-UHFFFAOYSA-N 498.562 3.956 0 40 JHAB COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12 2308350 HCFNVMKEOPZLBL-UHFFFAOYSA-N 469.501 3.854 0 40 JHAB Cc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCc5ccccc5)cc4)sc3nc2=O)cc1 2391093 WWWQXFGVTRYZCY-JLPGSUDCSA-N 467.550 3.537 0 40 JHAB COC(=O)/C=C1\N=C(Nc2nc(C)c3ccccc3n2)N(C(=S)Nc2cccc(Cl)c2C)C1=O 2401525 BNDUKFZSOSSWRH-WQRHYEAKSA-N 494.964 3.964 0 40 JHAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc2c1CCC2 2661224 OJSWFENKWWAFBU-UHFFFAOYSA-N 479.587 3.966 0 40 JHAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1 2974385 RYBNRSNRAJJBOO-UHFFFAOYSA-N 451.548 3.933 0 40 JHAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCN3C(=O)c4ccccc4C3=O)nnc12 3280525 JJVOPRQXCUPAFU-UHFFFAOYSA-N 481.537 3.996 0 40 JHAB COc1ccc(CCNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1OC 3412315 VKYQNOBGUUXXRR-UHFFFAOYSA-N 472.538 3.545 0 40 JHAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cccc(C)c3[nH]c2=O)c1 6089619 PDXGRBWIQDQHNN-UHFFFAOYSA-N 491.569 3.799 0 40 JHAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 8751246 ACEMSKBXARLRHT-QFIPXVFZSA-N 467.323 3.955 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1 9015613 RDPTVCKMOMNUHL-URBBEOKESA-N 495.535 3.732 0 40 JHAB CN(C)CCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2c(F)cccc2s1 9151913 LEQYMNSAJVWLFK-UHFFFAOYSA-N 454.527 3.687 0 40 JHAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3ccccc3C(=O)NC3CC3)c2C)cc1 9284866 MGWQCXUPUWSGFI-CCEZHUSRSA-N 486.572 3.944 0 40 JHAB CCOc1cc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc(Br)c1OC 9317038 MMOBIDVNIYSRCX-UHFFFAOYSA-N 461.234 3.642 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccc(C)cc2)cc1 9380886 ZYBWVFGDVPYZJR-XMMPIXPASA-N 499.614 3.915 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccccc2)cc1 9404188 SDDIQTOEICPRLE-UHFFFAOYSA-N 473.558 3.937 0 40 JHAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1)c1ccccc1 9499510 CSBYHRJBGKJBGL-UHFFFAOYSA-N 462.637 3.866 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1nc2ccc(F)cc2s1 9504083 IZFXROOCDMDJKM-VIFPVBQESA-N 458.334 3.503 0 40 JHAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21)C(C)C 9519926 MJOBSJSZNXVKDR-UHFFFAOYSA-N 461.628 3.509 0 40 JHAB C[C@H]1Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2NC1=O 9549949 GUSOUSZVVVTNKU-MRXNPFEDSA-N 479.558 3.599 0 40 JHAB O=C(COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)c1ccc(Br)cc1 9581660 MISDIHQZWICYBB-GOSISDBHSA-N 484.343 3.558 0 40 JHAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9592503 QOYYFBJOJBWBKO-GOSISDBHSA-N 494.642 3.863 0 40 JHAB CCc1cccc(NC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1 9633059 SUAAYOPJVBIGNA-UHFFFAOYSA-N 471.561 3.724 0 40 JHAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc12 9715966 CQIRQKWRLCULBU-UHFFFAOYSA-N 468.922 3.943 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1 9836825 JYKHOGPTGROTBD-HXUWFJFHSA-N 466.607 3.767 0 40 JHAB O=C(CSc1nnnn1-c1ccc(O)cc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9865666 FBUQILYJKRRBKR-UHFFFAOYSA-N 481.559 3.526 0 40 JHAB CC(C)CN(C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)[C@@H]1CCS(=O)(=O)C1 9963874 GKYYHIUAUBJDFB-FUNKKEAFSA-N 479.595 3.643 0 40 JHAB O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974412 RYKPCHMCJRSPKT-GFCCVEGCSA-N 459.312 3.767 0 40 JHAB O=C(NN1C(=O)c2ccccc2C1=O)c1cccc(NC(=O)c2ccccc2Br)c1 10060526 FGFPUKRQQXAGRB-UHFFFAOYSA-N 464.275 3.642 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1cccc(Cl)c1Cl 10281091 JXMGSJRGZBIFTK-UHFFFAOYSA-N 465.399 3.948 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCC(=O)O)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 10386493 KEDLKKKIAVPBAV-IBGZPJMESA-N 466.559 3.629 0 40 JHAB CCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)cc1C 12533832 DBBSOEUBNMPJKH-UHFFFAOYSA-N 490.695 3.798 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)N2CCCC2)cc1 12683680 VTYVJKAAAFTSIH-HSZRJFAPSA-N 492.041 3.700 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12711516 IVUFSLUNXILSPM-MZNJEOGPSA-N 458.566 3.701 0 40 JHAB O=C(c1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12786340 SKPMQULMYTUBCC-UHFFFAOYSA-N 472.916 3.994 0 40 JHAB Cc1ccc(NC(=O)COc2cccc(N3CCCC3=O)c2)cc1I 12872093 DHDWBYOHUDUEHO-UHFFFAOYSA-N 450.276 3.744 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)C1 13119910 SUZNXTKQNDJDMP-IYBDPMFKSA-N 451.614 3.599 0 40 JHAB CCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc(C)c(C)c2c1=O 13149650 CBOGXTAJCNDQLJ-UHFFFAOYSA-N 456.593 3.952 0 40 JHAB Cc1sc2ncn(CC(=O)N(C)Cc3ccc4c(c3)OCCO4)c(=O)c2c1-c1ccccc1 13163620 QCWINZFSCJKENP-UHFFFAOYSA-N 461.543 3.863 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCSCC3)cc12 13511666 DIOJRCWCDXGZLC-HSZRJFAPSA-N 460.607 3.512 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccccn1)N(C(=O)[C@@]1(C)CC(=O)N=C2C=CC=CN21)C1CCCCC1 13563929 IFVOXCRXXXMBCQ-YIXXDRMTSA-N 477.609 3.672 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019281 IHNSTKSHHYQYMD-OAHLLOKOSA-N 451.552 3.595 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1C(=O)N1CCOCC1 15319286 GOTHLBIZTQYWGH-BXKMTCNYSA-N 485.631 3.588 0 40 JHAB NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 16091339 HANJWOUYHUTLTM-UHFFFAOYSA-N 470.963 3.930 0 40 JHAB O=C(Nc1ccc(F)cc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844280 WKVDRZDILKEGDQ-UHFFFAOYSA-N 463.531 3.790 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1SC(NCc2ccc3c(c2)OCO3)=NN=C1c1ccccc1 16976914 WKKSFHDQQXLYGC-QHCPKHFHSA-N 488.525 3.748 0 40 JHAB Cc1c(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)oc2c1ccc1ccccc12 17591822 NRFDZSVDFRRBEH-UHFFFAOYSA-N 478.570 3.986 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19499570 LNICOHDQIRGCRT-VWLOTQADSA-N 485.636 3.875 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1Cl 19931693 GIOKSCBOIHBPGF-OAHLLOKOSA-N 452.960 3.927 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)cc2c1 19973300 DQCWKRIKCPQEMA-QHCPKHFHSA-N 458.566 3.816 0 40 JHAB CN1C[C@@H](NC(=O)NCc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464108 MKRLIJLJDOKLCX-WMZOPIPTSA-N 461.444 3.880 0 40 JHAB biogenic,in-vitro Cc1sc2nc(CN3CCOCC3)nc(N(C)CC(=O)Nc3ccc(F)c(F)c3F)c2c1C 22024957 NTDVMTMBLWORHT-UHFFFAOYSA-N 479.528 3.633 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)cc1Cl 22248107 SMBHANWDDBLJDI-FQEVSTJZSA-N 450.988 3.641 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@H](C)CCc1ccccc1 22249031 AQDGWWZMYUIONO-QGZVFWFLSA-N 453.004 3.887 0 40 JHAB CCc1cccc(CC)c1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250343 XWQLZSRVPXFCPZ-UHFFFAOYSA-N 466.987 3.503 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1C 22268184 KAAKLMXZQXDHNN-XMMPIXPASA-N 466.603 3.642 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cc(C)cc(C)c4)c3=O)n2)cc1OC 23125887 MPSUIXRRVGWILV-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB CC(C)(C)NC(=O)CC1(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)CCCC1 24769198 OMZUYXMJJWLNJN-UHFFFAOYSA-N 488.032 3.899 0 40 JHAB CCOc1ccc(NCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N(C)C 24984565 MPKNQZRYANYONF-UHFFFAOYSA-N 483.590 3.965 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109681 BCHDYVFNNAZISM-AWEZNQCLSA-N 485.389 3.945 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 30872714 VHJUYHMBOBFDJK-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB CCOC(=O)[C@H]1[C@@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772207 WZSATTMCUDKXNP-SGIRGMQISA-N 455.507 3.645 0 40 JHAB NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)ccc1F 33063855 VHCBVHSEQGVZIM-UHFFFAOYSA-N 465.865 3.770 0 40 JHAB COc1cc(OC)cc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CC3)OCO5)n2)c1 33279792 GBAGAUIKLOWCLH-UHFFFAOYSA-N 480.502 3.820 0 40 JHAB COc1ccc(CCN(C(C)=O)C2(C(=O)Nc3ccc4c(ccn4C)c3)CCN(C)CC2)cc1OC 33371837 VDRFBRWKUOQJOU-UHFFFAOYSA-N 492.620 3.690 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 33618973 SCRYOUUTDZAGTL-UHFFFAOYSA-N 481.622 3.935 0 40 JHAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 34718839 MVHYKFIUYLJRAW-UHFFFAOYSA-N 494.613 3.643 0 40 JHAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccsc1 38620184 QAYRXEJQZYSTBJ-NRFANRHFSA-N 453.539 3.909 0 40 JHAB Cc1ccc(C)c(N2CCN(C(=O)CCn3nc(-c4cccc(Cl)c4)ccc3=O)CC2)c1 41251988 OUHFELFRXDFRNT-UHFFFAOYSA-N 450.970 3.919 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)N1CCCc2ccccc21 57473027 CPJNYWZVYXDIKO-UHFFFAOYSA-N 459.933 3.844 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@H](C)CCc5ccccc5)nc34)n2)c1 67218847 XWKOXPLGLBJSEB-LJQANCHMSA-N 482.544 3.659 0 40 JHAB CCOc1ccc([C@H](NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)c2ccccc2)cc1 71826937 DLZJZIGXTWSKGD-KAYWLYCHSA-N 483.568 3.767 0 40 JHAB O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(=O)c2cc(F)ccc2[nH]1 96576686 NQPMQGOOMKKKGQ-UHFFFAOYSA-N 476.474 3.628 0 40 JHAB CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(OC)OC 100808757 RBTVGLQQVOCCFB-BMEPFDOTSA-N 481.159 3.852 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(Br)ccc3n2C)cc1 100821130 HWOLJTTXRXVVTH-XUTLUUPISA-N 482.425 3.774 0 40 JHAB CCCCCCOCCOCCOCCOC[C@@H](O)COCCOCCOCCCCCC 100923931 IXFCDMYSPNHPSW-VWLOTQADSA-N 480.683 3.624 0 40 JHAB COc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl 101275397 NWSSPDRBWIANIH-MMUJDRFTSA-N 473.913 3.583 0 40 JHAB COc1cc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 107792164 OUPASDWBBNPUEI-ZDLGFXPLSA-N 493.428 3.567 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)c1 205912586 WCXISJWFYXTISO-KGENOOAVSA-N 479.558 3.671 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222961377 CKYGHVVFLYKMLX-OAQYLSRUSA-N 494.057 3.748 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223053758 BHJOYKOJSJOCOH-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223109937 KMBBQHAJWQKTEY-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223148280 QTUNNVKYTNSKDS-HSZRJFAPSA-N 487.666 3.792 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1C 223503321 HWSFQULRJXHQJW-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223577984 NODUZVRFVDKNRY-UHFFFAOYSA-N 486.565 3.923 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223767776 VFYDTBNSDMYRKG-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224198180 ZTDXGFTZXPIRAD-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB COc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1Cl 225485710 FCLMIUABQFIFEO-UHFFFAOYSA-N 499.039 3.897 0 40 JHAB O=C1CC2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)Oc2ccc(Br)cc21 225823368 GENKGNHVINKSEI-UHFFFAOYSA-N 468.344 3.918 0 40 JHAB C[C@H]1Cc2cccc3c(=O)c(C(=O)N4C[C@H](C(=O)NCc5ccccc5)Oc5ccccc54)cn1c23 225861982 CGPZDYRXYUUANZ-AVRWGWEMSA-N 479.536 3.843 0 40 JHAB CCN(CC(=O)Nc1cccc(-c2csc(C)n2)c1)S(=O)(=O)c1cc(F)ccc1OC 226076666 NRZUWLBFZSLBQL-UHFFFAOYSA-N 463.556 3.916 0 40 JHAB Cc1cc(Nc2cccc(CC3CCN(S(=O)(=O)c4c(C)nn(C(F)F)c4C)CC3)n2)[nH]n1 257205038 AXJJWIMUZIFVSO-UHFFFAOYSA-N 479.557 3.709 0 40 JHAB CN1CC[C@@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccc(F)cc4)CC3)cn2)C1 257258949 KWEWVRGNUPHICA-HXUWFJFHSA-N 450.518 3.501 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261019337 VXCCIWLWKZBIJE-QPPBQGQZSA-N 487.666 3.526 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)cc3C)C(=O)[C@@H]2C1 408641738 MMKFZUZQFOEXIY-BVYCBKJFSA-N 458.514 3.799 0 40 JHAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 408656026 FDJMKJDYADIEEQ-SFHVURJKSA-N 473.323 3.642 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408658428 KVWVMHDRRMCHFR-KDIGXEEGSA-N 466.921 3.979 0 40 JHAB O=C(Oc1cccc(N2C(=O)CCCC2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408673832 XTKFIMZUHRHOTG-ZDUSSCGKSA-N 461.301 3.995 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(Cl)c1 409140689 RRFZDWOYSVAWAB-LBPRGKRZSA-N 451.704 3.637 0 40 JHAB CCOc1cc(Cl)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC 409201355 LVIGKUHDSGXYSV-RQZCQDPDSA-N 461.877 3.808 0 40 JHAB COCCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)C1=O 409207927 CRZPLWNYYYBHTO-MOSHPQCFSA-N 456.520 3.704 0 40 JHAB Cc1cc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)ccc1Br 409412410 WFYVYUBJYIPXHI-UHFFFAOYSA-N 471.442 3.573 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1c(-n2cnnn2)sc2c1CCC2 526052494 KIRMGLHMXITIMY-IBGZPJMESA-N 455.547 3.803 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2cccc(F)c2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382306 NVQQLKCHLRKLLJ-SSGKUCQKSA-N 475.486 3.992 0 40 JHAB biogenic,in-vitro COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)CC(C)(C)C)C[C@@H]2CO3)c1 1772594642 BJZBGOPTFNDNMA-HXUWFJFHSA-N 451.567 3.642 0 40 JHAB COc1cccc(CNC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccc(C)cc4)C3)cc2)c1 1889145795 CSZHWXUMGLGFRA-QHCPKHFHSA-N 471.557 3.921 0 40 JHAB CCOC(=O)Cc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)CCCC3 2362801675 NCFHZWKPKCEKLP-UHFFFAOYSA-N 452.565 3.803 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2-c2ccccc2)cc1OC 832542 DJGYYXCVRLMSLX-UHFFFAOYSA-N 450.520 3.953 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 917072 HWCGXVQZJZTCIH-UHFFFAOYSA-N 498.582 3.776 0 40 JHAB CCOc1c(Br)cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1OC 959424 DRCGZCVQQZQMAN-SFHVURJKSA-N 485.342 3.771 0 40 JHAB CC(C)(C)C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1 1334865 XATRIDUOBVSGTN-ZDUSSCGKSA-N 463.369 3.622 0 40 JHAB Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1 2214090 VCPJXXNWVBERGD-SFHVURJKSA-N 489.557 3.970 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c(OC)c1 2691462 QOXNYHIHCKZNKD-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc(Cl)c(Cl)c3)cc2)nc(C)n1 3248230 OGRNDADGQCHHCG-UHFFFAOYSA-N 452.323 3.848 0 40 JHAB Cc1cc(C(=O)COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)n1C[C@@H]1CCCO1 3374453 PGDYJVYSSDDFKM-KRWDZBQOSA-N 497.617 3.819 0 40 JHAB O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12 4236005 FWDXVEYHDFFSIF-JOCHJYFZSA-N 450.514 3.614 0 40 JHAB biogenic,in-vitro O=S(=O)(Nc1ccccn1)c1ccc2c(c1)Cc1cc(S(=O)(=O)Nc3ccccn3)ccc1-2 5345042 SJDHJUDIYKCOFN-UHFFFAOYSA-N 478.555 3.649 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCCCCC1 6149385 BMUAZWOAZKKYTH-NRFANRHFSA-N 454.575 3.642 0 40 JHAB CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OCC)cc1 6501312 QJJKERUQTMZTNO-HXUWFJFHSA-N 482.585 3.757 0 40 JHAB O=C(CSc1nnc(NC2CC2)s1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8754010 VFRKBUXVWCYJMA-UHFFFAOYSA-N 469.548 3.824 0 40 JHAB COc1ccc(CCNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1OC 8788744 JWHVJGKWORFGAP-UHFFFAOYSA-N 463.559 3.810 0 40 JHAB O=C1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 8855790 QKFRPUWATGHXLU-UHFFFAOYSA-N 469.950 3.516 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)c(C3CCCCC3)c(=O)[nH]1)CC2 9033506 JAIUOFMATCAEKT-AWEZNQCLSA-N 473.595 3.778 0 40 JHAB biogenic O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)Nc1ccc2c(c1)OCO2 9124874 KIYBHMOSHOPDJD-UHFFFAOYSA-N 478.844 3.665 0 40 JHAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9313611 LGYUJRPLFDZWSS-NRFANRHFSA-N 460.559 3.995 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCCOc2ccccc2F)cc1 9316570 YSJWFABXEMRFJF-UHFFFAOYSA-N 459.495 3.895 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)cc3)scc12 9381523 XCWNJRIXMWVEMJ-UHFFFAOYSA-N 481.505 3.953 0 40 JHAB COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1OC 9382118 KNXCDJKYZAHVLV-LJQANCHMSA-N 469.519 3.660 0 40 JHAB Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 9493938 GOBYIQGNFZAFML-UHFFFAOYSA-N 466.456 3.801 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2ccc(Br)cc2c1=O 9507080 WPYUIQKXVLVYFG-UHFFFAOYSA-N 478.368 3.927 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9508793 HLZTWMHSYVFYBD-UHFFFAOYSA-N 466.987 3.919 0 40 JHAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N[C@H]1CCCc2ccccc21 9642329 ODNNHNGDZSHJLR-DEOSSOPVSA-N 497.599 3.717 0 40 JHAB CCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9647103 JUTNUHLFTDXFTE-MRXNPFEDSA-N 476.624 3.621 0 40 JHAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCCCC1 9846013 FPUPBCKHCDVDGN-UHFFFAOYSA-N 451.386 3.653 0 40 JHAB CCCOC(=O)c1cc(NC(=O)COc2ccc(Br)cc2)ccc1N1CCOCC1 9934580 JCOYZCGJKPTJAN-UHFFFAOYSA-N 477.355 3.870 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 10021647 CMWYUHZGLFXRRM-INIZCTEOSA-N 474.608 3.658 0 40 JHAB COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1OC 10315161 UOJSRVFPQOHCDT-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 12062794 NTUGXJFGYHYYMO-SBUREZEXSA-N 497.569 3.713 0 40 JHAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)CC)CCC3)cc1C 12180671 LLEFTJZZVQCUQF-UHFFFAOYSA-N 452.598 3.687 0 40 JHAB O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCCc1c[nH]c2ccc(F)cc12 12389157 DRDNJPVESSOAIQ-UHFFFAOYSA-N 461.522 3.796 0 40 JHAB COc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1S(=O)(=O)N(C)OC 12522162 SYUMADVOFOAFPC-UHFFFAOYSA-N 467.975 3.773 0 40 JHAB CCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 12998262 XZBWVVCSUCVQOG-NRFANRHFSA-N 458.580 3.516 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 13068468 LCCBUDQIRZIDLI-LEWJYISDSA-N 475.010 3.929 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(OC)cc1 13502474 CQCXFNLISGXQPR-RUZDIDTESA-N 475.549 3.719 0 40 JHAB COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507587 PQDHOAPCEWMUNK-VWLOTQADSA-N 493.560 3.830 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccccc2)cc1OC 13674714 VFHNHANYBYGFBC-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)n2N)cc1 14068141 FQZAMBZMIOVIQD-INIZCTEOSA-N 451.596 3.906 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1ccc(F)cc1 14069310 LKVCBSNRFVMHSW-UHFFFAOYSA-N 489.598 3.527 0 40 JHAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2)c1C 14169236 KXWFBRQRSFNOFG-XTCLZLMSSA-N 452.492 3.730 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cc2c(cc1Cl)OCO2 14198816 OQDWFFLNXPLJOQ-UHFFFAOYSA-N 450.944 3.815 0 40 JHAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N[C@H](c1ccccc1)c1cccs1 14250657 QOFVFMCNLIMMIX-OAQYLSRUSA-N 451.548 3.635 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1 14271844 UPBYFZJYBBIQRB-UHFFFAOYSA-N 470.492 3.520 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 16682350 ALMQYCRXZFJAFH-DLBLZJNESA-N 492.597 3.594 0 40 JHAB CCOCCn1/c(=N\C(=O)c2ccccc2SC)sc2cc(S(C)(=O)=O)ccc21 16689651 REHADFBKCCPREZ-QZQOTICOSA-N 450.607 3.606 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc(C)c1C 16689824 NCMUGWBRHWESSR-UHFFFAOYSA-N 463.625 3.930 0 40 JHAB O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18200038 MLQPNERPUQEXJE-UHFFFAOYSA-N 460.914 3.822 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 18244777 NZJRLQDUAODRDX-XYSCPGAMSA-N 458.514 3.655 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)Nc1cccc2nsnc12 19077453 XAJLDZBMMPMBRK-ZDUSSCGKSA-N 487.994 3.964 0 40 JHAB CC[C@H](C)N(C(=O)COc1c(Br)cc(C)cc1Br)[C@H]1CCS(=O)(=O)C1 19292093 CBAKSXLFPWYPAY-STQMWFEESA-N 497.249 3.713 0 40 JHAB CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc(N2CCN(CC)CC2)cc1 19908722 QGEXOHYBIQSHMN-UHFFFAOYSA-N 462.985 3.929 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19940343 UDNDAOQNLZOJDW-SANMLTNESA-N 499.619 3.940 0 40 JHAB C[C@@H](C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 19976648 XLFSRYOCQDTWEF-JSGCOSHPSA-N 466.563 3.779 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)c1 20459086 QOORHCFFRJUAPF-RUZDIDTESA-N 468.575 3.684 0 40 JHAB CC(=O)N1C[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21 22226808 QIMHGANADSEHNB-AREMUKBSSA-N 455.558 3.734 0 40 JHAB COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCCC3)sc2c1 22389589 GSWMAGIPOLIYRR-UHFFFAOYSA-N 474.608 3.798 0 40 JHAB O=C(CN1CCN(CCC(=O)Nc2cc(Cl)ccc2Cl)CC1)Nc1cccc(F)c1 22912671 PPVJRZAYZBSSSF-UHFFFAOYSA-N 453.345 3.717 0 40 JHAB Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc1 22976502 HPIKMPNFOAEKDP-UHFFFAOYSA-N 488.407 3.836 0 40 JHAB COc1cc2c(cc1OC)CN(CN1C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C1=O)CC2 23957215 CVWJCLFJAQUHKR-NDEPHWFRSA-N 471.557 3.709 0 40 JHAB COc1ccc(-c2csc(NC(=O)CS[C@@H](C)C(=O)Nc3cc(C)on3)n2)cc1OC 24004377 QMOXEXGLCCSQNM-LBPRGKRZSA-N 462.553 3.823 0 40 JHAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3ncccn3)C[C@@H]12 25184761 JHHAKHRCRNBHDP-RCZVLFRGSA-N 458.953 3.790 0 40 JHAB CC(C)N(C(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)c1ccccc1 32615637 XXOKCGKRJLGZNR-UHFFFAOYSA-N 495.630 3.860 0 40 JHAB CCN(CC)c1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cn1 32933147 MRVATKOKAVGFAA-UHFFFAOYSA-N 456.543 3.798 0 40 JHAB Cc1c(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3C)c(=O)n(-c2ccccc2)n1C 33088621 DIVYCTMXYZPQNO-UHFFFAOYSA-N 474.542 3.542 0 40 JHAB CCOC(=O)N1CCC(NC(=O)C2CCN(c3cc(Oc4ccc(CC)cc4)ncn3)CC2)CC1 33312009 PJUIBVUGPSABNA-UHFFFAOYSA-N 481.597 3.785 0 40 JHAB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OC 33735296 HHFPKFVGBTWULT-GRSHGNNSSA-N 458.442 3.660 0 40 JHAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1cc(OC)cc(OC)c1 35377922 OZKGMJHULXYJPZ-IBGZPJMESA-N 483.550 3.729 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](c4ccccc4)C3)cc2)C1 36351147 RGRXHGKXKIGXEX-FPOVZHCZSA-N 462.637 3.676 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)cc1OC 38487170 LOUIBGWQXWEMJT-UHFFFAOYSA-N 488.573 3.512 0 40 JHAB COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)N[C@@H]1c1cnc(N2CCCC2)nc1 40152385 WOPIOJQRRCJYKX-GOSISDBHSA-N 477.512 3.978 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(C)cc1 59427906 ULZRASDABRIKOA-AFHVAHMMSA-N 482.989 3.660 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)N(C)C3CCN(Cc4ccncc4)CC3)cc2)c1 62602265 UXESVELDZAVRHZ-UHFFFAOYSA-N 488.588 3.844 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3ccc(OC)cc3)c(=O)c21 64817218 JTNWECPGKUKCHJ-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C(C)=O)cc5)c(=O)n4ccn3n2)cc1 67290751 OZUSTYCPTWMPHZ-UHFFFAOYSA-N 498.543 3.831 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccc(C(C)C)cc2)c(=O)c1CCO 67316623 XRONXZTUJOJZBO-UHFFFAOYSA-N 453.970 3.847 0 40 JHAB COC(=O)c1ccc(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1 72245365 FDOJWGRHRIKZHX-UHFFFAOYSA-N 452.532 3.951 0 40 JHAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2 95929312 ZQOXZZPWMHXENN-JLTOFOAXSA-N 493.979 3.991 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(Cl)ccc21 100821124 BWCVMPRLCKDJHM-BSOLNJMGSA-N 494.038 3.915 0 40 JHAB CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3onc(C)c3C)cc1)[C@H]2C(=O)O 102331945 VAXQPOSRJVZBNW-LFGUQSLTSA-N 473.551 3.724 0 40 JHAB COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1 108239605 NWAJKHMOKDIHEF-WOJGMQOQSA-N 476.441 3.540 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c(C)c1 108287730 PPZHJELOJWIVHF-UHFFFAOYSA-N 455.559 3.757 0 40 JHAB CCOc1ccc(-c2noc(CNC(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)cc1 222697605 KAJAIGDSTLPLFU-UHFFFAOYSA-N 486.594 3.615 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222966171 PDHKQHJIRDNNLG-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(Cl)c1 223091258 WJVJXXIDQAOCFP-UHFFFAOYSA-N 457.364 3.917 0 40 JHAB Cc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)ccc1N1CCCC1=O 223192695 NNNJZVCINLALCQ-UHFFFAOYSA-N 491.982 3.680 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccc(F)cc1 224757332 ZGMDPMRMWUZLON-UHFFFAOYSA-N 460.502 3.740 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)cc1NC(=O)C(C)C 225032952 LEMAXNJRYAVCMO-UHFFFAOYSA-N 461.609 3.608 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nnc(SCC(C)C)s3)C2)cc1 225530372 DLFBWGZOJLQPJF-OAHLLOKOSA-N 454.643 3.634 0 40 JHAB CCOc1ccccc1CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225745834 FJPCDWXXBLNBRY-UHFFFAOYSA-N 454.573 3.989 0 40 JHAB CN1[C@@H](c2ccccc2)C[C@@]2(C)[C@@H](O)[C@H](NCc3cccc(CN4CCOCC4)c3)CCC[C@@H]12 257235302 GXGHCGXDHARVRL-SXEGYFPYSA-N 463.666 3.974 0 40 JHAB Cc1ncsc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257258487 KUFBJUBWZGIZBD-UHFFFAOYSA-N 478.014 3.655 0 40 JHAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 408562191 NZJSTWGDVXTPFW-UHFFFAOYSA-N 450.560 3.750 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)c1ccc(C)cc1 408562402 ZNJLKZCFEQXCSO-UHFFFAOYSA-N 483.565 3.906 0 40 JHAB O=C(CCc1ccc2c(c1)OCO2)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 408564208 WESRMRHOZAEOBM-IBGZPJMESA-N 485.256 3.998 0 40 JHAB CCCc1nnc(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)n1CC 408637189 GUMQYFZTUXWMJH-UHFFFAOYSA-N 468.601 3.705 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)cc1 409053475 KDXCMGMKMHSNHS-IZZNHLLZSA-O 489.571 3.697 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1 409132954 POICREZKEQJGMH-UHFFFAOYSA-N 495.601 3.915 0 40 JHAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)c(Br)cc1OCc1ccc(C)cc1 409377282 HLGHPDYJNGMHEY-QGZVFWFLSA-N 457.328 3.911 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2 628638 BCENLJBIGZDBTP-AWEZNQCLSA-N 450.582 3.597 0 40 JHAB O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NC1CCCCC1 887389 SVAFGYRAOLFWSA-UHFFFAOYSA-N 473.002 3.533 0 40 JHAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCOC(C)C)CC(=O)N21 2123128 CECYMCFITBYIHN-BKMJKUGQSA-N 461.562 3.677 0 40 JHAB biogenic O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1cc(F)ccc1F 2639919 WNUXQXLPAOKUDG-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB COCCn1c(Cc2cccn2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 2713817 UUBUXFHARHZACR-UHFFFAOYSA-N 454.383 3.891 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1 3284856 ZQUQAKWQZYUNSE-UHFFFAOYSA-N 454.504 3.559 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3Br)nnc12 3382094 KZQWENFNXOKXMH-UHFFFAOYSA-N 472.368 3.948 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)CC2 3396102 GBGFDZGRBVDJAQ-UHFFFAOYSA-N 466.559 3.727 0 40 JHAB Cc1cccc(Nc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)s2)c1C 3463392 QIZTYVRJFOGZQL-UHFFFAOYSA-N 457.581 3.568 0 40 JHAB CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)CC[C@@H]2[C@]1(C)CO 4236625 DTLNBJSKDCDPBV-BQFZYXLFSA-N 478.605 3.521 0 40 JHAB biogenic,in-vitro Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nccs3)n2Cc2ccco2)n1 4356220 CMVYPVCOWMYSNP-UHFFFAOYSA-N 473.609 3.806 0 40 JHAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c([S@@](=O)c2ccccc2)n2c1CCC2 5664570 YJVDAMCJLHCYPR-JGCGQSQUSA-N 461.584 3.870 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)N4CCCCC4)n3C)cc2)cc1 6088896 QPSMZXWUCAGJOA-UHFFFAOYSA-N 485.635 3.696 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)cc1 6144296 AKIJKNSMSPPMRB-LJQANCHMSA-N 496.585 3.975 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)no1 6551404 GFXKKWQHLPQEGJ-HFZDXXHNSA-N 496.608 3.818 0 40 JHAB Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CC2)n1 8623142 VNZQWOHFFHUGDM-SCTDSRPQSA-N 455.400 3.919 0 40 JHAB biogenic,in-vitro Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccc(F)cc1 8723275 CSYFROYMJDSGNV-UHFFFAOYSA-N 466.380 3.963 0 40 JHAB NC(=O)NC(=O)CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1 8747107 MJCPOIFJNSRPIN-UHFFFAOYSA-N 456.494 3.701 0 40 JHAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1 8824881 ALAACPGTACOBEB-UHFFFAOYSA-N 455.511 3.666 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)NCc2ccco2)cc1 9183875 YMISOJCWNNZSNS-SSOJOUAXSA-N 493.560 3.667 0 40 JHAB biogenic C[C@@H](c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)N(C)C 9208710 RUEPKGZMZGQDBI-INIZCTEOSA-N 482.585 3.887 0 40 JHAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4cnnn4)cc3)[C@@H]2c2ccccc2)cc1 9252879 WZBHEOCKNZPBCB-ZCYQVOJMSA-N 468.517 3.794 0 40 JHAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263610 NGWPFENYDMMNQU-UHFFFAOYSA-N 494.360 3.763 0 40 JHAB CCn1c(SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccccc1C 9284431 KQGSNAUNHIUMIG-UHFFFAOYSA-N 493.589 3.673 0 40 JHAB COc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(OC)c(OC)c2)cn1 9376588 YRGSECVMJXBYOZ-UHFFFAOYSA-N 458.518 3.949 0 40 JHAB O=S1(=O)C[C@@H]2[C@@H](C1)N(c1cccc(Cl)c1)C(=S)N2Cc1ccc(Br)cc1 9422606 WLDFULSCWXYWER-IAGOWNOFSA-N 471.829 3.875 0 40 JHAB CCCCCn1c(SCC(=O)CC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 9439281 BBGWNEYAZLARIC-UHFFFAOYSA-N 499.589 3.724 0 40 JHAB CCCCn1c(SCC(=O)NC2CCCCC2)nc2ccc(N3CCOCC3)cc2c1=O 9473733 YHJXMMMQRAPCSR-UHFFFAOYSA-N 458.628 3.574 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 9525842 XQECJFDPZSEJMU-KRWDZBQOSA-N 472.925 3.750 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](NC(=O)c1ccccc1F)C(C)C 9603802 RXYOMHIIMFTCPH-JOCHJYFZSA-N 475.586 3.702 0 40 JHAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccc(F)cc1 9708669 OXKMKEVHGXJOSP-UHFFFAOYSA-N 452.554 3.830 0 40 JHAB COc1cc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)ccc1OCC(=O)N1CCOCC1 9714688 XERFRJHPGDDWTN-UHFFFAOYSA-N 492.557 3.561 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1 9764330 XUSFCLBLBSKQGQ-SFHVURJKSA-N 462.550 3.761 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9783311 HGSMMLDJPCEZJF-SFHVURJKSA-N 462.531 3.918 0 40 JHAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1cccs1 9831557 JRHSWWMAFRQLSS-UHFFFAOYSA-N 457.559 3.597 0 40 JHAB CSc1cccc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@@H]3CS(=O)(=O)C[C@H]32)c1 9940735 MZTBPJPJWYKOGM-QZTJIDSGSA-N 485.400 3.918 0 40 JHAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(-c4nc5ccccc5s4)o3)nnc12 9962704 NJDMNNOEGPAROM-UHFFFAOYSA-N 457.471 3.808 0 40 JHAB CC1(C)O[C@H]2O[C@@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1 10001067 GVKXHENFQCEZRB-RSFKBIFASA-N 462.542 3.593 0 40 JHAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCCN(c2ncccn2)CC1 12391243 CRODLNHZCDQGIX-DEOSSOPVSA-N 457.534 3.875 0 40 JHAB COc1ccc([C@@H]2OCCn3c(-c4cccc(Br)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 12427970 FOABTVQYCPTWDK-QFIPXVFZSA-N 496.361 3.596 0 40 JHAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nccn2-c2ccccc2C(C)C)c1C(N)=O 12604469 ZJLCWNKUFSQIBQ-UHFFFAOYSA-N 470.551 3.904 0 40 JHAB Cc1ccc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1S(=O)(=O)N1CCOCC1 12608251 GRQLYWMFJFMMGA-UHFFFAOYSA-N 473.620 3.796 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccc(C(F)(F)F)cn2)cc1S(=O)(=O)N1CCOCC1 12609503 AKFQZTNUIBFRAD-CQSZACIVSA-N 489.541 3.549 0 40 JHAB Cc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1S(=O)(=O)Nc1ccccc1Cl 12785616 YVTHSBFIUCICPA-UHFFFAOYSA-N 468.926 3.677 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c1C 12899413 RLBFWICUXWCLOI-HXUWFJFHSA-N 486.634 3.970 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2c(c1)OCCO2 12973539 BZOKPQRERARHAB-HNNXBMFYSA-N 498.523 3.755 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cccc(S(C)(=O)=O)c1)CC2 12986079 MRQIKJCSXSDGQS-XMMPIXPASA-N 486.615 3.755 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1 13072196 CAIXWUUIDRLGJH-UHFFFAOYSA-N 498.605 3.690 0 40 JHAB C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 13112291 WSINWMPEWXMWPM-IBGZPJMESA-N 458.591 3.641 0 40 JHAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cccc(OC)c21 13163054 MRAZOJCTQYDQQY-PGIRIEJUSA-N 473.620 3.893 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13508140 KTZSGGBPBGEEAX-RUZDIDTESA-N 490.560 3.636 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(C)cc3)cc2c1 13511738 JONMDKZVRSBOSQ-UHFFFAOYSA-N 478.593 3.992 0 40 JHAB COc1ccc(N(CCCC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1Cl 13678089 CMCKMWAIHSRAAH-UHFFFAOYSA-N 494.057 3.860 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CC(=O)N4C)n2C[C@@H]2CCCO2)cc1 14141924 YTOIBBGYABQQAM-FQEVSTJZSA-N 478.574 3.627 0 40 JHAB C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1ccccc1 15516857 OZCFWMHWLFEHDL-HNNXBMFYSA-N 450.878 3.578 0 40 JHAB CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 15596264 JFECCDULVLTWQO-UHFFFAOYSA-N 471.398 3.753 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)CC2)cc1 15861417 HBDLUGZNMOHSLG-INIZCTEOSA-N 478.618 3.593 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 15970195 XAHYQSZXMCHSLW-LMMUWCHVSA-N 476.964 3.585 0 40 JHAB biogenic CCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 16680226 ZQTKIKANAXHPJQ-FLSMSTFGSA-N 453.539 3.727 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Br 16692134 ZSECXGDUHLWDOY-UHFFFAOYSA-N 478.412 3.807 0 40 JHAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3C)nc2O)cc1 16991346 OJZHUPVPTGGNTG-UHFFFAOYSA-N 479.967 3.716 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N[C@@H]1CCCc2ccccc21 20018945 GSUUTOZGBSVOSJ-RUZDIDTESA-N 464.587 3.780 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nccnc2N2CCN(c3cccc(C)c3C)CC2)cc1 21657064 CDVRGKHXFVPESA-UHFFFAOYSA-N 491.617 3.937 0 40 JHAB COc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccc(OC)cc4OC)cc23)cc1 21867804 CQWXJQFJHRLKPW-UHFFFAOYSA-N 485.500 3.606 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5c(=O)n4Cc4ccco4)CC3)n2)cc1 22824448 RVNZRIBKBOXJMP-UHFFFAOYSA-N 496.571 3.714 0 40 JHAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1)Nc1cccc(F)c1 22926381 XFCGQSMJSOWZER-UHFFFAOYSA-N 460.553 3.611 0 40 JHAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)c(OC)c1 22929937 YFMPISZPQVUIGY-AREMUKBSSA-N 476.625 3.583 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 23967850 KOTWCUZTCIHSIM-OSPHWJPCSA-N 464.547 3.629 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1O 25606247 WHHAEFKDJUKDCY-UHFFFAOYSA-N 459.351 3.747 0 40 JHAB C[C@@H](Sc1nccc(C(F)(F)F)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 26340295 CXUVJAHNPCYGIO-CYBMUJFWSA-N 474.530 3.789 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)cc1 32208127 NSKQTQRZFNXHJW-UHFFFAOYSA-N 482.382 3.544 0 40 JHAB COc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)c(I)c3)CC2)cc1 32636933 WICOMEJNEUZYKN-UHFFFAOYSA-N 484.721 3.551 0 40 JHAB CCn1c(COc2cc(C)ccc2C)nnc1SCc1cc(=O)c2cc(C(N)=O)ccc2[nH]1 33007506 YEGIXQHNAQKDAS-UHFFFAOYSA-N 463.563 3.727 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5OC)n4ccn3n2)cc1 38487001 WGZKGTYNVBYZPD-UHFFFAOYSA-N 460.519 3.792 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc3ccccc13)CC(=O)N2 40400015 NKHHTVPNBBCZHZ-MRXNPFEDSA-N 455.474 3.740 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 44904246 XSNGOWVKPAVDKG-UHFFFAOYSA-N 495.439 3.658 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(F)c2)cc1 51316781 SCHPOPMMOURENM-UHFFFAOYSA-N 457.462 3.517 0 40 JHAB CCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2C)c1=O 57427305 BNLAWOWZGDZRMI-UHFFFAOYSA-N 450.358 3.734 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1 67218129 MRBDMVTZYXNKIJ-UHFFFAOYSA-N 483.933 3.683 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)N1CCCc2ccccc21 67219472 KAMNIIDVVWVMJN-UHFFFAOYSA-N 475.526 3.838 0 40 JHAB Cc1ccc(CN2CCC3(CC2)c2ncc(-c4ccccc4)n2CCN3S(C)(=O)=O)s1 96036920 FGGBYFGGWFEIFW-UHFFFAOYSA-N 456.637 3.687 0 40 JHAB COCCn1cc(CCCC(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)c2ccccc21 96116488 XLRKJIMBPRVZQJ-DEOSSOPVSA-N 474.561 3.806 0 40 JHAB biogenic COc1ccccc1C1=NN(C(=O)CNCCO)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)C1 97104958 RTLZIDYWPIWCDA-AREMUKBSSA-N 495.583 3.808 0 40 JHAB CCc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 100431142 OTIUDBMHFPOUGK-PPJDRBKRSA-N 499.611 3.992 0 40 JHAB O=C(O)c1ccc2c([C@@H](C(=O)O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cn(Cc3ccccc3)c2c1 100793664 IIVBCPOIAKZRNP-NJVGLYJLSA-N 497.551 3.795 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)c(OC)c1 101308158 CSHNWYWOWHIGKX-BIPLRESBSA-N 486.446 3.897 0 40 JHAB O=C(NCCc1c[nH]c2ccc(F)cc12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 101440288 ZGOFCALIUPRVMN-HDICACEKSA-N 457.571 3.751 0 40 JHAB CCOC(=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 102085866 QATWKUKLSGMGPA-GNWGRXFHSA-N 456.498 3.673 0 40 JHAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 218342981 HSSKUGVCRGSTQD-OALUTQOASA-N 450.940 3.701 0 40 JHAB C[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222669747 CQEKGJCERXGVIR-SFHVURJKSA-N 482.558 3.894 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223011128 JAGYLWCPNIQNMJ-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)CCCC2 223063138 UXIFOPICAYNTRI-HSZRJFAPSA-N 456.608 3.776 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(C)c1 224028064 SPQVLENFKHYYJJ-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224529641 FWLUKBGYOIMHCV-NRFANRHFSA-N 494.057 3.686 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224673899 GJZCFPXTYDKJRL-UHFFFAOYSA-N 497.705 3.963 0 40 JHAB COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225245972 VQWKOMYKFDAPTA-OAQYLSRUSA-N 452.523 3.713 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 225804460 QFRZLDLUARIZML-FQEVSTJZSA-N 482.549 3.938 0 40 JHAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CNC(=O)c1ccccc1 257256126 KKEQVNBQZNXJQY-XZZSEQHWSA-N 473.617 3.808 0 40 JHAB COc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3CC(=O)Nc3cnn(C)c3C)nc21 257296988 RFHJVXXBDKRIQP-QHCPKHFHSA-N 489.624 3.564 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 260798183 QERFXSBVNIAKMI-CTNGQTDRSA-N 474.623 3.556 0 40 JHAB Cc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1C 260885972 BSVMMHHRECAKSA-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB C[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)CCC2 260932716 MINFRIHTRJMTRN-QMHKHESXSA-N 456.608 3.877 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)cc1 408559162 VVCNMICSJKVURX-UHFFFAOYSA-N 454.504 3.843 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)cc1Cl 408584919 WOGOPDIFGJLZSX-UHFFFAOYSA-N 450.988 3.798 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1cccs1 408769915 QMCGGEZPAUHRML-DPWKNNTCSA-N 474.991 3.522 0 40 JHAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC 409036104 KNTNKSBJDBDIOZ-FVIVVMBBSA-N 492.597 3.596 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409095131 HLNCPUPAQZNSOL-XOYGFPHKSA-N 497.064 3.712 0 40 JHAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c(OC)c1 409240375 TUDZJAQDVPXHEL-UHFFFAOYSA-N 468.575 3.796 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccccc1 409392587 RRXXBZQRFMXOTG-UHFFFAOYSA-N 456.951 3.787 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NCc1nc2ccccc2s1 503745424 GLENJBVUVMNWOL-UHFFFAOYSA-N 460.581 3.801 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1 784323 DRKGDDHYHMNZOY-UHFFFAOYSA-N 468.531 3.609 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cn(C)nc3C)n2)cc1OC 920001 NGRKKPYLXKAVNR-UHFFFAOYSA-N 495.527 3.972 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCc2cc(OC)c(OC)cc2C1 2261640 NFVPGJVINOYYRR-CQSZACIVSA-N 469.513 3.886 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC(=O)NCc1ccccc1 2617616 WJDMGLKXSPCODY-UHFFFAOYSA-N 462.506 3.643 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1 2631565 MDAKANXFYSNUMZ-UHFFFAOYSA-N 488.949 3.623 0 40 JHAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)ccc12 2712339 WNNMYCKUYKMAQJ-AWEZNQCLSA-N 462.424 3.989 0 40 JHAB COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1-c1ccccc1 2886881 UIVKKQMYBSCLBV-UHFFFAOYSA-N 451.533 3.908 0 40 JHAB CCc1ccc(Nc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)s2)cc1 3461486 HJCNYWPBBYNHJJ-UHFFFAOYSA-N 457.581 3.514 0 40 JHAB O=C(O)[C@H]1Sc2c(sc(=O)n2Cc2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@@H]12 4199597 YFCDOHBPQXKUCG-UXLLHSPISA-N 459.932 3.838 0 40 JHAB COc1ccc(-c2nnn(C3CCN(CC(=O)Nc4cccc5ccccc45)CC3)n2)cc1OC 8694530 XQNPEEFLXXVMFC-UHFFFAOYSA-N 472.549 3.786 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 8782321 JQNGVMVQOVQYCR-UHFFFAOYSA-N 482.602 3.875 0 40 JHAB C[C@H]1Sc2nnc(-c3ccc(OC(F)F)cc3)n2N=C1c1ccc(NS(C)(=O)=O)cc1 8826164 PDNPBNRYHDXRTO-LLVKDONJSA-N 465.507 3.665 0 40 JHAB CCOC(=O)N1CCN(CC(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(F)cc2)CC1 8836325 UQAUPXVWCYBUHU-UHFFFAOYSA-N 469.538 3.780 0 40 JHAB COc1ccccc1CCNC(=O)[C@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9104092 JSJQNCXUQCQYNP-KRWDZBQOSA-N 479.558 3.912 0 40 JHAB Cc1ccc(NC(=O)COC(=O)C[C@H](C)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9168417 VADFCESUXOQIRF-IBGZPJMESA-N 458.580 3.845 0 40 JHAB Cc1ccc(Nc2nc(N)nc(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)n2)cc1 9206792 FOUIVANYJAXCHN-UHFFFAOYSA-N 493.571 3.782 0 40 JHAB CCOc1cc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)ccc1OCCOc1ccccc1Cl 9254453 WWPKPWONGAPVBS-UHFFFAOYSA-N 497.935 3.647 0 40 JHAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 9261645 UCKDJYBYJFSKFP-UHFFFAOYSA-N 454.339 3.859 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)sc1C 9302410 XNXOKWNMOWVKDK-UHFFFAOYSA-N 484.529 3.819 0 40 JHAB CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 9359694 KZQLAXOLZUXLDY-UHFFFAOYSA-N 469.533 3.823 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(F)cc3)C2)c1 9380895 AAQDEESQOKBIAE-QFIPXVFZSA-N 473.551 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)N1CCCCC1 9427028 CTTUIJJHUIGCAN-UHFFFAOYSA-N 456.608 3.965 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1 9448102 ARWFDAQMKURXFQ-GOTSBHOMSA-N 479.577 3.987 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@H]45)[C@H]23)cc1OC 9451743 YWXVXWZPLRKFML-DAIPGJOISA-N 470.884 3.671 0 40 JHAB C[C@H](NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)c1cccs1 9494112 DOGSKBLTOBGTQW-HNNXBMFYSA-N 453.951 3.804 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1 9507486 KQJPHFKYKPDDAP-UHFFFAOYSA-N 461.522 3.827 0 40 JHAB COc1ccc(/C=C/C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCCCC1 9578979 JYVMMCXAXZVXRS-WYMLVPIESA-N 494.617 3.727 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O 9632809 KERSIEQDTFCUAO-UHFFFAOYSA-N 474.542 3.512 0 40 JHAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1 9638886 TZMNSZIFDBATCQ-UHFFFAOYSA-N 477.542 3.845 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1 9644935 BMMSFTLFOOUEIU-UHFFFAOYSA-N 470.551 3.707 0 40 JHAB O=c1cc(CSc2nnc(-c3cccnc3)n2C2CC2)nc2ccc(Br)cn12 9666693 NUOPFOOQEKLZPO-UHFFFAOYSA-N 455.341 3.738 0 40 JHAB Cc1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 9704265 RAVOZVCPVURNKI-PKNBQFBNSA-N 460.317 3.986 0 40 JHAB COc1ccc(NC(=O)COC(=O)COc2ccc(OCc3ccccc3)cc2)cc1OC 9712605 MMLLUACYCOMQKR-UHFFFAOYSA-N 451.475 3.844 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2Cl)c1 9749463 OQDJHXRVMZCAAE-SFHVURJKSA-N 478.014 3.645 0 40 JHAB COC(=O)c1c(NC(=O)COc2cccc(C(=O)NCc3ccccc3)c2)sc2c1CCC2 9782049 MGAUAVBBASFLTL-UHFFFAOYSA-N 464.543 3.971 0 40 JHAB C[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9789844 VCWUVFBVSPKULD-INIZCTEOSA-N 472.592 3.564 0 40 JHAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)c1 9892446 GMLAOGQKNOPMDV-OAQYLSRUSA-N 485.928 3.894 0 40 JHAB COc1cc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)cc(OC)c1OC 9975294 GCTBBAYFSUNNAT-UHFFFAOYSA-N 498.590 3.622 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c1 11726713 NHTVEITWPQVRET-UHFFFAOYSA-N 460.943 3.766 0 40 JHAB Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1 12140750 YNGYNVDFNXNLKX-UHFFFAOYSA-N 457.461 3.663 0 40 JHAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12486116 HRLLZPBNJRRYFJ-NVQXNPDNSA-N 489.572 3.696 0 40 JHAB Cc1ccc(-n2c(S[C@H](C)C(=O)N3c4ccccc4C[C@H]3C)nnc2N2CCOCC2)cc1 12536724 UVPLHEPIXWGBLR-RTBURBONSA-N 463.607 3.871 0 40 JHAB Cn1c(CNC(=O)c2cc(S(=O)(=O)NCCOc3ccccc3)ccc2Cl)nc2ccccc21 12603750 ZAVIIBXSKJGIPX-UHFFFAOYSA-N 498.992 3.514 0 40 JHAB COc1cccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCC4)c1 12770019 STNHALJABFGXCR-UHFFFAOYSA-N 467.572 3.946 0 40 JHAB Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c1 12771113 HTPBBLKISDAZIM-QHCPKHFHSA-N 456.477 3.880 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(NCc3ccc(CN4CCOCC4)cc3)c2c1C 12899977 DYPGXLKGIBYMBP-UHFFFAOYSA-N 467.639 3.585 0 40 JHAB Cc1ccccc1-n1nnnc1Sc1nc(CN2CCOCC2)nc2sc(C)c(C)c12 13117396 VMHAHSLMQISALP-UHFFFAOYSA-N 453.597 3.576 0 40 JHAB Cc1ccc(-n2nnnc2Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1 13117594 QIODEXGUUJWMOA-UHFFFAOYSA-N 453.597 3.576 0 40 JHAB CCOc1cc2c(cc1CNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)O[C@@H](C)C2 13128017 IRZXFTXYKIZVMY-MAUKXSAKSA-N 461.605 3.618 0 40 JHAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)c(C)c1 13502000 TZCFOPIEYLTNTK-UHFFFAOYSA-N 494.573 3.557 0 40 JHAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 14242417 YZGKIMLGAPRWHR-IBGZPJMESA-N 495.601 3.680 0 40 JHAB O=C(COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O)Nc1ccccc1Cl 15230976 KVQKQJKBXNOHQY-QGOAFFKASA-N 491.887 3.730 0 40 JHAB NC(=O)c1ccc(SCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c([N+](=O)[O-])c1 15513029 KMPFVRNVFMDDAG-UHFFFAOYSA-N 464.455 3.789 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)cc1 16261819 WLGPDRQKKRULOA-OAQYLSRUSA-N 490.988 3.907 0 40 JHAB Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)ncc1S(=O)(=O)c1cccs1 16842167 CSOWTJDQHFUXKY-UHFFFAOYSA-N 474.511 3.703 0 40 JHAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1 17227359 UJFOHTDUWGLCMW-UHFFFAOYSA-N 497.314 3.993 0 40 JHAB COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1 18204297 HGKBGSQZYFZUJE-UHFFFAOYSA-N 458.474 3.895 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 20011152 BCJZRVXZDAYORA-FQEVSTJZSA-N 482.602 3.815 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)c1 20018044 WBFIVIYWNQFBJD-OAHLLOKOSA-N 466.987 3.635 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1OC 20019909 WBBJZEXHBJFKJZ-QGZVFWFLSA-N 470.547 3.761 0 40 JHAB CC[C@H](C(=O)NCc1ccc(-n2ccnc2C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 20049301 UMTOYIOOWLPSHT-HSZRJFAPSA-N 454.596 3.659 0 40 JHAB COc1ccc(-c2nc(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)cs2)cc1OC 21285498 CKPPMMGWAYIXOD-UHFFFAOYSA-N 463.515 3.840 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@H](C)CCc2ccccc2)C(C)C)c1 21894849 RZTHWKSIRWQVQA-YKSBVNFPSA-N 487.666 3.609 0 40 JHAB CCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nnc1-c1ccc(Cl)cc1 21995376 LEZQHUBLKQWBDE-UHFFFAOYSA-N 451.943 3.805 0 40 JHAB COc1cc(CNC(=O)c2occc2CS(=O)(=O)c2ccccc2)ccc1OC(F)F 22020537 XPDBEMLHCCILLR-UHFFFAOYSA-N 451.447 3.794 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)nn1-c1ccc(Cl)cc1 22302200 LBVIFKYTUVPSRW-GJZGRUSLSA-N 473.986 3.512 0 40 JHAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22701092 WLEMQMOBYISEEX-UHFFFAOYSA-N 479.562 3.940 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1 22727229 GXGGQINODLGUHQ-UHFFFAOYSA-N 486.638 3.688 0 40 JHAB CCOc1ccc(-c2nnc(S)n2CC(=O)NC[C@H](c2ccccc2)N(CC)CC)cc1 22752401 NBYNQCOKFDBLEH-OAQYLSRUSA-N 453.612 3.832 0 40 JHAB O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610548 ZJTFAFDPGQUGMO-UHFFFAOYSA-N 457.017 3.524 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)CCc4nnc(-c5ccccc5)o4)CC3)n2)cc1 24823292 XSMNVRGVYMZTEE-UHFFFAOYSA-N 486.576 3.805 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccc(Cn2ccnc2)c1 25172488 XXAAMIRDPXQFQI-UHFFFAOYSA-N 450.520 3.564 0 40 JHAB COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1 25636076 MMIIYNVUYVIMMV-HHHXNRCGSA-N 473.529 3.755 0 40 JHAB C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 27573290 BHURJCVHVROIND-HZPDHXFCSA-N 474.483 3.730 0 40 JHAB CCCCSc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3OC)CC2)s1 27913459 SKEPXAFHXKIZQM-UHFFFAOYSA-N 463.629 3.506 0 40 JHAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2ccccc2N1 29119827 RSTYCLJJXZSRSX-UTKZUKDTSA-N 475.467 3.901 0 40 JHAB COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cccnc4)o3)C[C@H]2C(C)C)CC1 30882954 GVLJJJFTUVBKIB-HJOGWXRNSA-N 453.631 3.793 0 40 JHAB biogenic,in-vitro CCOC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@H](/C=C/c2ccccc2)CC4=O)CC1 30903465 HWHGTXSZWRRPGM-BLGFXRMMSA-N 472.545 3.556 0 40 JHAB CCCCn1nc(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c2ccccc2c1=O 31189905 VXBTYARPYYXAFT-UHFFFAOYSA-N 472.589 3.634 0 40 JHAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)c(C)c1 32623994 PCZPOFXQIPYSQQ-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)[C@@H]1c1ccc(OC)cc1 32747376 WLMVUBAJBRMZEI-YKSBVNFPSA-N 483.952 3.790 0 40 JHAB COc1cc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)cc(OC)c1 33170190 ABDIUWJSUZDPBS-UHFFFAOYSA-N 495.605 3.560 0 40 JHAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)[C@H]1COc2ccccc2O1 38693520 JGWWIRIBINVAEC-HSZRJFAPSA-N 468.506 3.746 0 40 JHAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 38831453 BQFQLVFVGHBESN-UHFFFAOYSA-N 459.993 3.840 0 40 JHAB COC(=O)c1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1 41086314 RXYCUIUBMZSEHP-UHFFFAOYSA-N 482.547 3.577 0 40 JHAB Cc1cccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)c2C)c1 41089644 CIPWQBRVPFGXBE-UHFFFAOYSA-N 461.474 3.587 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC(C)C)cc1OC 57426198 CUDZAYHJZQBKSY-UHFFFAOYSA-N 461.609 3.582 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64986004 JJSMEUGOKSRKKI-HSZRJFAPSA-N 480.542 3.685 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccc(Cl)cc32)cc1 64986108 VJKKFJYTPXIGAI-HSZRJFAPSA-N 470.978 3.964 0 40 JHAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)N1CCc2ccccc21 67289153 HDUPFWUFGNUAAV-UHFFFAOYSA-N 477.318 3.917 0 40 JHAB CN(C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)C1CCCCC1 67292004 GLALEMGACORTRZ-UHFFFAOYSA-N 459.546 3.943 0 40 JHAB Cc1cc2nc(SCC(=O)NCc3cccc(Br)c3)n(Cc3ccco3)c(=O)c2[nH]1 67299661 KNHUKLSWDRPQAF-UHFFFAOYSA-N 487.379 3.845 0 40 JHAB CSc1ncc(C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)n1-c1ccc(F)cc1 69981238 JGBOTGUDIIFWPV-INIZCTEOSA-N 491.614 3.839 0 40 JHAB Cn1nc(C2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)n(-c2ccccc2)c1=O 77146453 IQRHKVFFZYWYLK-UHFFFAOYSA-N 454.958 3.788 0 40 JHAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCN5CCOCC5)cc34)cs2)cc1 96154434 WVHRSSHVKLUBDD-UHFFFAOYSA-N 464.547 3.689 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719306 WGFPVWAKYCAEPF-JOCHJYFZSA-N 499.677 3.737 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)c(Br)c1 222811916 QQFYUAZKPNINMI-OAHLLOKOSA-N 463.372 3.562 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223148372 ZUYLNPKVVCRSCL-QHCPKHFHSA-N 487.666 3.792 0 40 JHAB CC[C@H](C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223161216 PSPKAOOSPWXCAA-LLVKDONJSA-N 455.414 3.750 0 40 JHAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1CCCN1CCOCC1 223168599 BTZFEKUHUVRFOF-ZWKOTPCHSA-N 467.458 3.600 0 40 JHAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1C[C@@H]1CCCO1 223328744 QCVWROIBRBTJPB-PDIWNELESA-N 462.575 3.810 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1ccc2ccccc2c1 223642982 XQTCUMCJEHHJNI-UHFFFAOYSA-N 482.602 3.761 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 223731645 VDEZXGBBHVGZMB-AREMUKBSSA-N 476.573 3.859 0 40 JHAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 223899967 CJTRHCMTXAMQJE-FQEVSTJZSA-N 473.639 3.769 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 225488883 DOISYKXNFGNFLS-UHFFFAOYSA-N 462.587 3.763 0 40 JHAB CCCOc1ccccc1CCCNC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1 225672970 GZXXCMUFTBKNLT-UHFFFAOYSA-N 450.626 3.567 0 40 JHAB CNC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)c3ccnc(Cc4cccc(F)c4)c3)ccnc12 257222552 DTSKCISZGBKUKV-QFIPXVFZSA-N 472.524 3.581 0 40 JHAB O=C1O[C@]2(CCCN(C(=O)c3ccccc3Cn3ccnc3)CC2)CN1CCc1ccccc1 257338310 YWVQSXQTKKSCGQ-MHZLTWQESA-N 458.562 3.991 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccccc2)cc1 260841296 MBHWLNXUCOGHOR-GOSISDBHSA-N 454.548 3.777 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408647278 WUFOVAFOABJXEQ-ILWGZMRPSA-N 472.541 3.972 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654375 GLADTQMTHDBJOR-IAEISPRFSA-N 498.885 3.672 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 408668690 VGJFBBQCISPWAZ-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1S(=O)(=O)NC(C)C 408700322 DEWDTDYKGBVKJQ-UHFFFAOYSA-N 456.948 3.695 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(Br)cc1O 408875754 KOWDCSZXJAJRIE-APSNUPSMSA-N 481.299 3.977 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)NC3CC3)c3ccccc23)C1=O)Nc1ccc(F)cc1 409138257 ZCGXOASSWDDHIG-NHDPSOOVSA-N 492.532 3.734 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 409175833 VLTLBFURJPLTLJ-UHFFFAOYSA-N 475.574 3.567 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O)Nc1cccc(F)c1 409229181 KVKTVAKPTVADMJ-VIZOYTHASA-N 451.273 3.969 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409354213 AJGAIOLLZCVLSS-UHFFFAOYSA-N 491.976 3.689 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cc1OC 409392714 TUYFEBUJGHLUNK-INIZCTEOSA-N 456.520 3.802 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)cc1C 409410276 MBFNGSTZLHWGBI-UHFFFAOYSA-N 473.576 3.728 0 40 JHAB CC(C)CO[C@@H]1CN(Cc2ccc(Cl)cc2)C(=O)[C@]2(CCCN(CC(=O)N3CCCC3)C2)C1 2037873553 VWIABDZMKZIISW-JYFHCDHNSA-N 476.061 3.818 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(F)c1 887996 YMRPXJGILRLDDA-FQEVSTJZSA-N 496.543 3.808 0 40 JHAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC[C@@H]1CCCO1 891006 NHOXUMDPJPXWEZ-NRFANRHFSA-N 479.602 3.663 0 40 JHAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCc1ccccc1)n2Cc1ccccc1 894628 AZGPKKZZBMYLIZ-UHFFFAOYSA-N 451.530 3.605 0 40 JHAB Cc1sc2nc(SCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n(-c3ccccc3)c(=O)c2c1C 1895282 VYXHRORDONBJHH-IBGZPJMESA-N 493.610 3.968 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccsc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2183720 VUAMTEUBUDMDQL-JAORQVBISA-N 452.601 3.983 0 40 JHAB COc1ccc(C(=O)CSc2nc(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1OC 2321623 JTHFVWKDKUCEHS-UHFFFAOYSA-N 474.560 3.966 0 40 JHAB CN1[C@H]2CC[C@@H]1CC(NC(=O)c1ccn(COc3ccc(Br)cc3Cl)n1)C2 2797910 YJUUKFVBLBLAGM-GOOCMWNKSA-N 453.768 3.691 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3cccs3)C2)c1 8684026 MMKYEQNZWHXJJR-IBGZPJMESA-N 479.580 3.799 0 40 JHAB aggregator Cc1ccc(-c2nnc(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)n2C)cc1 8772064 JUDANHDZZZJCFQ-SFHVURJKSA-N 458.609 3.543 0 40 JHAB Cc1cccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1 8861591 WJXNVOIRZZHGJI-QGZVFWFLSA-N 454.552 3.913 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c(Cl)c1 9129383 ILSKHBZERPRKIJ-UHFFFAOYSA-N 479.968 3.665 0 40 JHAB CCOC(=O)N1CCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(Cl)cc2)CC1 9130129 HMNFYTHTCLYLFL-UHFFFAOYSA-N 469.925 3.826 0 40 JHAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 9220098 XEYANPVKWMQBTH-UHFFFAOYSA-N 471.485 3.910 0 40 JHAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)c2)cs1 9253556 STNIWVFMVGWJPD-JOCHJYFZSA-N 452.561 3.902 0 40 JHAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OCC)cc1 9307487 CILGKQHLMSJCOV-UHFFFAOYSA-N 474.970 3.758 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(I)c1 9539925 NGUNDHCNWRGFEH-UHFFFAOYSA-N 464.284 3.592 0 40 JHAB CCCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574147 QTHLKDIYNSJUNC-UHFFFAOYSA-N 471.561 3.520 0 40 JHAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccc(-c2ccccc2)cc1 9585829 RSNDCTUMFDEJFK-IBGZPJMESA-N 497.642 3.739 0 40 JHAB CCCOc1ccc([C@H](C)NC(=O)NCc2ccc(CS(=O)(=O)NC)cc2)cc1OCCC 9614180 ZGAAQUTXKDKVBG-SFHVURJKSA-N 477.627 3.874 0 40 JHAB C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1 9683286 BMDLNGATMRJOML-SWLSCSKDSA-N 467.956 3.909 0 40 JHAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12 9798831 VHWCGXMOPXCGCR-UHFFFAOYSA-N 489.022 3.728 0 40 JHAB CC(=O)Nc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9828549 NWVGBUMNEBGIHY-UHFFFAOYSA-N 464.956 3.737 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccco3)n1C1CCCCC1)n2C 9833357 KGFQYDGQNJUEHG-UHFFFAOYSA-N 483.598 3.872 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)Cc1ccccc1)Nc1nnc(-c2ccccc2)o1 9959317 JRQLZFCEHMGFJC-UHFFFAOYSA-N 456.458 3.713 0 40 JHAB C[C@H]1c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)c2O[C@@H]1C 10025577 RNOMPZDWQCQYEH-CHWSQXEVSA-N 485.425 3.542 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cccc(C)c1 10301120 WNJAELYRLFROIH-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB Cc1nn(C)c(C)c1CC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 11223609 XNXSZBNJIPQOTL-UHFFFAOYSA-N 452.580 3.727 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 12688530 GMKMMXXGXOJRON-UHFFFAOYSA-N 498.605 3.770 0 40 JHAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC[C@H](c1ccccc1OC)N1CCCC1 12975151 SHQSPODCOAIIQV-FGZHOGPDSA-N 485.650 3.509 0 40 JHAB Cn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1ccc(Cl)cc1 13255610 GLXHKAFUXVGVLB-GOSISDBHSA-N 469.954 3.521 0 40 JHAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13494583 KGCNDJPCFAZDNS-LJQANCHMSA-N 452.559 3.894 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)c1C 13501655 XRJLBBLUUHTDSS-UHFFFAOYSA-N 468.554 3.967 0 40 JHAB CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1 13507213 YZUXPOOFBNUACB-VWLOTQADSA-N 490.560 3.636 0 40 JHAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507322 GUUZMXDUZLUOKW-QHCPKHFHSA-N 480.952 3.891 0 40 JHAB O=C(NCc1ccco1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1 13574830 AFYPYPDIJXWFOW-HKWRFOASSA-N 497.598 3.669 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1 13670154 HVBSXENPOIFEAL-UHFFFAOYSA-N 474.579 3.853 0 40 JHAB CCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2N)c1 13748856 RQAGDRGSJPUDGU-UHFFFAOYSA-N 462.373 3.859 0 40 JHAB O=C1[C@H]2C3C=CC([C@@H]2C(=O)N1c1ccccc1Cl)[C@H]1C(=O)N(c2ccccc2Cl)C(=O)[C@@H]31 13778351 RCHOPRLASICRFS-JPVPBINHSA-N 467.308 3.721 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc1 13944855 VSJTYOBRGDABFW-GOSISDBHSA-N 451.498 3.904 0 40 JHAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14083817 BSNNBEXYLJMWJY-SJORKVTESA-N 463.559 3.827 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1 14271626 RRNOQNAOFRWHDP-JLHYYAGUSA-N 466.607 3.526 0 40 JHAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14857502 BXUSMQSGUVHMGF-UHFFFAOYSA-N 458.419 3.882 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)Nc3ccc(OC)c(OC)c3)cs2)cc1 16848536 QAHWAMHTPLUULB-UHFFFAOYSA-N 477.564 3.541 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2Cl)CC3)ccc1F 17011144 XNPILSIOKRYENJ-UHFFFAOYSA-N 470.925 3.580 0 40 JHAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 18082531 QJOODORNSLHXRT-UHFFFAOYSA-N 465.959 3.749 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1CCN1CCOCC1 20308848 KEKNDDZQJZUXGQ-FQEVSTJZSA-N 459.329 3.977 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccccc4C)C3)s2)cc(OC)c1OC 20418715 APIHJRQLXQDHAJ-HNNXBMFYSA-N 468.535 3.645 0 40 JHAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 21124722 AVMIGLYGXYJXNZ-UHFFFAOYSA-N 455.864 3.877 0 40 JHAB Cc1cccc(N2CCN(c3nccnc3SCC(=O)Nc3ccc4c(c3)OCO4)CC2)c1C 21657057 VGLRWIHISPPFGN-UHFFFAOYSA-N 477.590 3.880 0 40 JHAB Cc1sc2nc(CN3CCOCC3)nc(N(C)CC(=O)Nc3ccc(Cl)cc3)c2c1C 22024887 WJRXDQFHNJBGFH-UHFFFAOYSA-N 460.003 3.869 0 40 JHAB COc1ccc(CCNCc2ccc(OCc3nnnn3-c3ccc(C)cc3)c(OC)c2)cc1 22108253 GJOLSJCIKUHAKH-UHFFFAOYSA-N 459.550 3.899 0 40 JHAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 22266713 TUDPUGGHKZKRHI-QHCPKHFHSA-N 459.502 3.890 0 40 JHAB CC(C)Cc1ccc([C@@H](C)NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)cc1 22749724 WIPNURPBEUKCMR-QGZVFWFLSA-N 469.611 3.505 0 40 JHAB O=C(c1ccco1)N1CCN([C@@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851815 QFMBAWAVROFGQV-IBGZPJMESA-N 475.530 3.897 0 40 JHAB COc1ccc(CN2CCN(Cc3csc(CC(=O)Nc4ccccc4C)n3)CC2)cc1OC 22925142 ORQFPDRAYWXTAH-UHFFFAOYSA-N 480.634 3.968 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCc1ccc(-n2cccn2)cc1 24417948 GPTYJGCFBMIXJD-UHFFFAOYSA-N 451.504 3.609 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccc3c4c([nH]c23)CCCCC4)CC1 24756800 CCRROQZXDDKRJH-UHFFFAOYSA-N 470.595 3.578 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc(OC)c1OC 28280124 SXYOTJWQWAXGFN-SOFGYWHQSA-N 464.312 3.978 0 40 JHAB COCCn1c(SCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)nc2ccccc21 29864523 SKONMFQLLCIWIN-UHFFFAOYSA-N 456.549 3.794 0 40 JHAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31807112 DRXGISLOCZEWCZ-XMMPIXPASA-N 480.952 3.783 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 32721474 YXUCSEMUFXZJNA-NRFANRHFSA-N 488.569 3.932 0 40 JHAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(Br)cc1Cl 32859826 VPDGXFLNXIASRK-CYBMUJFWSA-N 494.773 3.704 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 35167755 JDALORIZEXORHB-LZYBPNLTSA-N 453.253 3.777 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=S)NC[C@@H]1CCCO1)CC2 35314859 PNQHOWTYWQRNTM-DFBJGRDBSA-N 493.629 3.855 0 40 JHAB CC(C)(C)c1ccc(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)NC2=O)cc1 35432512 DPYAFMLWATUDOY-UHFFFAOYSA-N 459.999 3.737 0 40 JHAB O=C(/C=C/c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1 40015979 FHWBQFYBTNSAJR-KPKJPENVSA-N 487.597 3.879 0 40 JHAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)CC1 40039024 CGJMJACGRBLYBK-UHFFFAOYSA-N 458.555 3.526 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(Cl)c1C)CC(=O)N2 40400140 WWHWBTQOYCMGHC-GFCCVEGCSA-N 453.886 3.548 0 40 JHAB O=C(c1ccc(CS(=O)(=O)N2CCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 44839082 YAXFDVGUXVFWFE-UHFFFAOYSA-N 481.540 3.593 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c2ccccc21 49590308 HGSCKEMFDOMHDZ-UXHICEINSA-N 452.576 3.654 0 40 JHAB COc1ccc(Nc2nc(N)nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1 54147159 GRHIEDZDFZKHEA-UHFFFAOYSA-N 459.476 3.547 0 40 JHAB Cc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1C1CCCCC1 58246367 PRWYBBMRJJIMRN-UHFFFAOYSA-N 459.612 3.561 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@@H](c1ccco1)N1CCCCC1 58355740 LNNMCMNLFSNRRC-PMACEKPBSA-N 459.974 3.890 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)cc1OC 67237946 GSPURFRKYLPTLU-UHFFFAOYSA-N 472.611 3.547 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccccc4OCC)ccn3n2)cc1 67261179 OKTCLNDXXSWSSD-UHFFFAOYSA-N 460.534 3.667 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)NCc1ccccc1 67289169 KLLVIPRSVLDQAE-UHFFFAOYSA-N 465.307 3.644 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1 67291955 WVITUTCARKSRGH-UHFFFAOYSA-N 469.497 3.799 0 40 JHAB CCc1ccccc1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301233 HAXMTKLURRUOEV-UHFFFAOYSA-N 459.468 3.973 0 40 JHAB O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 89845832 CJLJRBIXXVZNSJ-UHFFFAOYSA-N 470.522 3.820 0 40 JHAB COC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccccc1Cl 95472182 PTUZLNFKQLFLTE-HNNXBMFYSA-N 484.921 3.979 0 40 JHAB Nc1c(N(Cc2ccccc2)C(=O)/C=C\c2cccc(F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 97985482 CWVJSGOFMOUKJS-PFONDFGASA-N 470.504 3.553 0 40 JHAB COc1ccccc1CN/C(Nc1ccccc1)=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O 101382538 KAWUHFLRCIVREV-FCQUAONHSA-N 456.502 3.700 0 40 JHAB Cc1cc(O)nc(Sc2oc(/C=c3/sc4nc5ccccc5n4c3=O)cc2Br)n1 106945153 CTBILYNACAQEQC-RIYZIHGNSA-N 487.360 3.768 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223158669 TWUNPACBWBWOPM-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1cccnc1 223171592 DKZUCMPBBHBXKG-CLJLJLNGSA-N 490.677 3.638 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223626767 YPBXCXMJOQGXGI-QFIPXVFZSA-N 491.629 3.624 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2cccnc2)c1C 223713771 OPKRUCPMHZYNEZ-BJKOFHAPSA-N 463.607 3.869 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223812132 ZYNJSNUQQISCKH-IBGZPJMESA-N 454.567 3.867 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 223984728 QVOFJDBOOAXUIC-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224002241 JCLCXWADFKJNGT-UHFFFAOYSA-N 498.048 3.819 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCC(C)C)c1 224447307 VJKXDZBCHFYOGI-IBGZPJMESA-N 456.583 3.835 0 40 JHAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)cc1C 224679522 CKOAYVILBCMGKZ-UHFFFAOYSA-N 483.428 3.807 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225115644 OWDAOAFNTWJLQF-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225117374 CFMUGICTPKZBJL-INIZCTEOSA-N 498.026 3.928 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)ccc21 225182855 CVDBSDZVTZZBEH-MRXNPFEDSA-N 459.593 3.683 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225726439 MTJPHOPEMIJWSD-QHCPKHFHSA-N 487.666 3.710 0 40 JHAB CN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc2ccccc2c1 226043530 CJEZIMZRBQIVEM-UHFFFAOYSA-N 482.993 3.890 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccc(C)c2)cc1C 226053042 IIZUUKUJQXQMGN-UHFFFAOYSA-N 466.603 3.862 0 40 JHAB CC1(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)CCN(CCc2ccccc2)CC1 257296592 RDLRCVVLDDXRNU-VWLOTQADSA-N 460.622 3.697 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 260736818 IVVYRYKFLJPTRH-RDJZCZTQSA-N 466.987 3.635 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(F)cc3)Oc3ccc(C)cc32)cc1 260850863 SEYGRCUXUYTHEJ-XMMPIXPASA-N 468.550 3.758 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3C(C)(C)C)C2)cc1 260942997 SOKQFJYWSKWBMV-FQEVSTJZSA-N 458.624 3.888 0 40 JHAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 408528627 GTBVMLACIZSDOH-UHFFFAOYSA-N 454.548 3.890 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c1 408655910 SEBHKUFVOWKFFD-YIFZBPKDSA-N 466.921 3.786 0 40 JHAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 408701044 QKYOAQCBCZDJRK-UHFFFAOYSA-N 474.579 3.645 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 408704733 RZLVVGYRRVPNMN-UHFFFAOYSA-N 466.559 3.867 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1OC 409103342 WDLZEWUEESDBLB-QFVBLGFASA-N 496.032 3.766 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC(C)=O 409158786 XVUHPCMIELITJU-UDWIEESQSA-N 454.504 3.994 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)cc(OC)c3O)C2=O)cc1 409243096 VMGKNHHZCXGODA-LZYBPNLTSA-N 493.335 3.847 0 40 JHAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCn1ccnc1C 585272600 UGFDKEHJVRTSBB-SANMLTNESA-N 451.567 3.685 0 40 JHAB CCOc1cccc2c1OCCOCCN(C(=O)CCCc1ccncc1)C[C@@H]1CCCN1C2 643567328 CHARHYVLVOHOBW-DEOSSOPVSA-N 467.610 3.705 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 1888904275 VEWDKLXFGYKBAN-JOCHJYFZSA-N 491.510 3.775 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883293 GIFVTBNTXIKYKR-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)N1CCSCC1 920085 FFZWGEKFWJIIHN-UHFFFAOYSA-N 457.499 3.949 0 40 JHAB CC(C)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)CC1 1325057 UDFMIXCAFCJFCR-UHFFFAOYSA-N 463.369 3.622 0 40 JHAB COc1cc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)ccc1OCc1ccccc1 2397186 JXXAVQIVZUKKIK-HAHDFKILSA-N 471.538 3.962 0 40 JHAB COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(CO)c2)ccc1OC(C)=O 3180157 ZWQWUXJOSIEPAF-HMAPJEAMSA-N 460.486 3.522 0 40 JHAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)N2CCc3ccccc32)cc1OC 3239886 ANYUPCSOAZDGEP-UHFFFAOYSA-N 466.515 3.764 0 40 JHAB O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 3388860 HVYYXPPMNMLISA-UHFFFAOYSA-N 473.514 3.979 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3430903 DRIMNVWMVLZLHJ-FQEVSTJZSA-N 464.543 3.614 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1F)c1ccc(Cl)cc1Cl 8810604 MLYOJROKBFDHMW-UHFFFAOYSA-N 471.341 3.950 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1c1cccs1 8816874 YVZUYYSKVSOXTH-AWFBVZOSSA-N 478.595 3.676 0 40 JHAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)ccc1OCC(=O)N1CCCCC1 8824006 HNGZPUZBIGBLOT-UHFFFAOYSA-N 494.466 3.689 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)CC1 8831676 VDKANLRSTOCEDV-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O 8901548 UZZVRDUFTMEBOA-UHFFFAOYSA-N 461.953 3.986 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)NC[C@H]4COc5ccccc5O4)c(=O)c23)cc1 8988219 DEXZECRSYBDQDL-SFHVURJKSA-N 461.543 3.780 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)sc(C)c1C 9057892 OUMJAPLVIIHFSJ-OAHLLOKOSA-N 487.603 3.771 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(OC(F)(F)C(F)F)c1 9090829 YDEDDRFBFGNZPB-UHFFFAOYSA-N 470.404 3.766 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 9128089 JQDGOVVZBLSAIY-QGZVFWFLSA-N 456.498 3.737 0 40 JHAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9159804 WREKYVNCWABDGR-UHFFFAOYSA-N 465.941 3.539 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9171071 AJHQVCBXBYTBDG-UHFFFAOYSA-N 486.981 3.979 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1OC 9172436 WINMLKQZVCDRMM-UHFFFAOYSA-N 462.568 3.912 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@H]2CCCO2)ccc1N1CCCCC1 9218472 CSOSNFQTYRSGKP-OAQYLSRUSA-N 459.568 3.604 0 40 JHAB CC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 9253391 NTIZJCSFGFKLKV-SFHVURJKSA-N 451.573 3.811 0 40 JHAB COc1cccc(CSc2nc3nccnc3c(=O)n2CCc2ccc(OC)c(OC)c2)c1 9405295 PZOTWAUDXYAPRQ-UHFFFAOYSA-N 464.547 3.747 0 40 JHAB COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(c1ccc(C(=O)OC)cc1)CO3 9410615 ZTWCJXVYGWETQE-UHFFFAOYSA-N 457.866 3.613 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC[C@H]1c1nc2ccccc2s1 9449762 OHUYFSRLVGFEQA-PXNSSMCTSA-N 471.604 3.731 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4cccs4)cs3)c2)C[C@H](C)O1 9585228 VTPQZCSHQRPNFK-KBPBESRZSA-N 463.606 3.922 0 40 JHAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1ccc(-n3cnnn3)cc1)oc1ccccc12 9634165 ZDBHHMWQRATUJV-CQSZACIVSA-N 457.446 3.754 0 40 JHAB CCCCn1c(CSc2nnc(-c3ccccc3F)n2C)nc2cc(S(N)(=O)=O)ccc21 9670070 AGNGNUGYHQSZJL-UHFFFAOYSA-N 474.587 3.711 0 40 JHAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)sc2n1 9672680 WRWCTHDNAQPARX-UHFFFAOYSA-N 486.644 3.912 0 40 JHAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713416 IEYAWYLKIZUESU-UHFFFAOYSA-N 493.951 3.504 0 40 JHAB COc1ccc(-c2csc(NC(=O)CSc3nnc(NC[C@H]4CCCO4)s3)n2)cc1 9789044 SWAUAZGZBDBTAD-CQSZACIVSA-N 463.610 3.992 0 40 JHAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c(C)c1 9973000 AGDLFIBUYQREAR-FGZHOGPDSA-N 461.470 3.778 0 40 JHAB Cc1cccc2sc(N(CCN(C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12 10186779 PMCUBDBHHNUDJI-UHFFFAOYSA-N 492.692 3.662 0 40 JHAB COc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cc1 10219254 XCLHUXQDVNCVOZ-UHFFFAOYSA-N 482.027 3.635 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10360662 YDYZNVUXQIEPDY-UHFFFAOYSA-N 459.612 3.917 0 40 JHAB Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)o1 12482258 WKZFEAFZZJULEJ-NLFFAJNJSA-N 491.523 3.542 0 40 JHAB C[C@@H](Sc1nccn1-c1cccc(Cl)c1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12627639 ZPLZLIIQURGVEE-CQSZACIVSA-N 465.000 3.895 0 40 JHAB O=C(CN1CCN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(F)cc1 12775727 POUHQAIGGBUEPX-UHFFFAOYSA-N 490.910 3.768 0 40 JHAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)on2)cc1 12857899 KNWBVRMCHRLLPK-UHFFFAOYSA-N 465.934 3.649 0 40 JHAB C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12979731 JALNLQMZCCHMJW-KRWDZBQOSA-N 478.549 3.626 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)Sc2ncnc3c2cnn3-c2ccccc2)cc1 13037885 KTPVSQUPSQCTHU-KRWDZBQOSA-N 460.563 3.702 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13065094 TUFHWAYFKDZOAA-OAQYLSRUSA-N 466.586 3.590 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1cccnc1 13150818 KNCMIEVXVJDTSZ-XMMPIXPASA-N 460.534 3.546 0 40 JHAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)CC1 13286312 UMAYQQWBCOMGCL-DUSQWJDQSA-N 455.558 3.977 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccc(C)cc1 13672570 NBAYVFYSWAYFHQ-UHFFFAOYSA-N 487.666 3.971 0 40 JHAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(S(=O)(=O)NCc2ccco2)cc1 14255319 SKEDQGOKRFKLEO-UHFFFAOYSA-N 476.938 3.503 0 40 JHAB CC(C)(C)c1ccc(Cn2nnc3c(O)nc([C@H]4CCCN(C(=O)c5ccco5)C4)nc32)cc1 15907277 FMCDVWQWVICLKW-KRWDZBQOSA-N 460.538 3.886 0 40 JHAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 16699315 OWVOKJVTRVGAFB-UHFFFAOYSA-N 499.058 3.671 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=S)[nH]c2c1 16942392 KZXIYRAPPKUXAP-UHFFFAOYSA-N 451.548 3.956 0 40 JHAB Cc1nc(-c2cccs2)sc1C(=O)OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C 17831376 TUYBSBPNGHCEPG-HNNXBMFYSA-N 478.617 3.998 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)CC1 18390694 REUDWTATJKMBAF-UHFFFAOYSA-N 472.969 3.953 0 40 JHAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20108773 FDRDWJJQVMJLQY-UHFFFAOYSA-N 494.411 3.588 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(F)cc1 20245400 PUDFYSKLNCNJGF-UHFFFAOYSA-N 489.956 3.962 0 40 JHAB O=C(CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12)NC[C@H]1CCCO1 20643365 HCHGEOIDAMSWGS-GOSISDBHSA-N 486.601 3.931 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(c1ccccc1)c1ccccc1 21548889 YGSRECOBLDUMRH-UHFFFAOYSA-N 450.560 3.787 0 40 JHAB Cc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccc5c(c4)OCO5)cc23)cc1 21867234 KGYXQPXYHJIBCE-UHFFFAOYSA-N 453.458 3.617 0 40 JHAB CCOC(=O)[C@H]1CCCN([C@@H](c2ccc(OCC)c(OC)c2)c2sc3nc(C)nn3c2O)C1 22626223 YEEAFOJBHJZCJG-LPHOPBHVSA-N 474.583 3.577 0 40 JHAB Cc1ccc([C@H](CN2CCOCC2)Nc2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)cc1 23909457 BNKYUEMIHNTOAE-NRFANRHFSA-N 464.957 3.556 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)c(OC)c1OC 24134638 VMQBPQURKUBHOA-UHFFFAOYSA-N 468.579 3.519 0 40 JHAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccc(OC)cc1 26688619 UJNBJGLQUXKZJB-QHCPKHFHSA-N 489.528 3.855 0 40 JHAB Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccccc1CS(=O)(=O)NC(C)C 28690813 BHSJQAWHVNXJGW-UHFFFAOYSA-N 471.579 3.628 0 40 JHAB O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 29330023 RHGRSAYBXXFDLW-UHFFFAOYSA-N 493.976 3.984 0 40 JHAB CC[C@@H](C(=O)N(C)Cc1ccc(OC)c(OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 30854782 IXTUMUPHDNYKBV-SFHVURJKSA-N 454.976 3.560 0 40 JHAB CC1=C[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 30880903 OZBDMYMACBFRAK-IPJJNNNSSA-N 469.047 3.722 0 40 JHAB biogenic,in-vitro CS(=O)(=O)N1C[C@H](C(=O)NC(c2ccccc2)c2ccccc2)Oc2ccc(Cl)cc21 30944281 ZYFFAUZJBRKHIG-OAQYLSRUSA-N 456.951 3.773 0 40 JHAB CCN(CC)[C@H](CNC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1cccc(OC)c1 32802476 HGXQFZZBNPLTBG-AREMUKBSSA-N 495.668 3.661 0 40 JHAB CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 32936916 XGXFPEUAKNRUNY-UHFFFAOYSA-N 498.237 3.889 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 34891230 HLXJUBVYOLBPHI-UHFFFAOYSA-N 473.576 3.643 0 40 JHAB O=C(N[C@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)o1 40153040 KGRGBRZBNWXZFR-OAQYLSRUSA-N 494.573 3.750 0 40 JHAB CCN(c1ccc2sc(C(=O)N3CCOCC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073689 QOJSQYMTAIFQIA-UHFFFAOYSA-N 460.577 3.598 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCCOc2ccc(F)cc2)cn3C2CC2)CC1 51364271 APBPYCUATCOMSB-UHFFFAOYSA-N 497.542 3.992 0 40 JHAB O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 58247590 BIUCLBMLUPTOCM-HOTGVXAUSA-N 460.347 3.584 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 59427877 VDCGRLLIBUXVAA-GJFKPFFXSA-N 484.577 3.966 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4c[nH]c(C(N)=O)c4)cs3)cc2)cc1 62628352 PKULYHPCJZOGRJ-UHFFFAOYSA-N 481.559 3.599 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)c(OC)c2c1OCO2 66087932 ZQQUJIJFTGLMKL-CYBMUJFWSA-N 454.410 3.535 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)CC1 67237971 XOYORHBSTVXBSK-UHFFFAOYSA-N 483.638 3.529 0 40 JHAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)N[C@H](C)CCc4ccccc4)nc23)c(C)c1 67255644 SMBKPAAUINTESA-LJQANCHMSA-N 461.591 3.797 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c1CCO 67301638 BMUVMDSVEIMHPI-UHFFFAOYSA-N 476.758 3.808 0 40 JHAB C[C@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)C1 68704990 ROFWOFOMNSAXHJ-ROKPMTFOSA-N 489.616 3.870 0 40 JHAB NNc1nc2c(N3CCN(C(=O)c4ccccc4Br)CC3)c(Cl)ccc2s1 72230221 RBQYNGYAXURQOV-UHFFFAOYSA-N 466.792 3.960 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1 113562940 ZFRBRESPAWQVIP-XVJNWHFHSA-N 465.314 3.997 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1c1cccc(Cl)c1)[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@@H]31 217607438 KQWLFFVSDSKMKL-DWIKVQACSA-N 467.308 3.721 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223792943 OWNQAIFEEXWKDD-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1 224640151 UKFIDANHIRBOIU-UHFFFAOYSA-N 454.392 3.807 0 40 JHAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(C)cc1)S(C)(=O)=O 224677421 AKUBTMBXTCAZOG-XMMPIXPASA-N 457.640 3.842 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 224832889 YQPKJFPTCZQNMJ-QHCPKHFHSA-N 461.603 3.673 0 40 JHAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1 225058014 DLRGABBMQPAVQA-INIZCTEOSA-N 497.023 3.899 0 40 JHAB Cc1ccc(CSCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 225151782 AHGHDYFTBFAGAJ-UHFFFAOYSA-N 456.580 3.869 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225203764 FLYQKDQTDZMNHZ-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 225473700 FETAPPQABJIZNA-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014230 NYENPLZIIVPVJM-QGZVFWFLSA-N 468.627 3.571 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)c1 257251002 JOZALPKCSDPQSF-IBGZPJMESA-N 457.534 3.813 0 40 JHAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)C[C@H]1Cc1ccccc1 257304572 SMHHVSXQAIHKNS-JOCHJYFZSA-N 464.581 3.956 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260917341 GDVVHTPOZNVQAZ-LJQANCHMSA-N 494.057 3.604 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 261114845 YHBQYOWXMXZZJE-LJQANCHMSA-N 491.629 3.541 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)c2ccccc2C1=O 408637817 AGIMENCMDVVVLC-MRXNPFEDSA-N 458.445 3.893 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408658628 VCOFFPZKYPDHEU-QZTJIDSGSA-N 454.910 3.764 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c2)cc1 408674960 NOGRZVOVRVUURE-UHFFFAOYSA-N 483.546 3.780 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccc(F)cc1 408878123 ZYVCAAJOMYWQQP-GHXNOFRVSA-N 472.235 3.698 0 40 JHAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1O 409069513 LDWCWOHQARZJJK-AWNIVKPZSA-N 470.650 3.756 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1 409084603 YFPXJACHWRAMPU-OWXSRONMSA-N 497.576 3.588 0 40 JHAB CCOc1cc(Cl)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC 409239887 RMEOVKOQHWRYRA-LICLKQGHSA-N 473.913 3.677 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1)c1ccccc1 409245778 YZYBFSVHCWLXER-GOSISDBHSA-N 466.559 3.704 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2nccs2)n1C 409348659 RSUPWPRBNRKQJT-VIFPVBQESA-N 471.395 3.800 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(Cl)cc1Cl 409392683 SUIPEBFTUJACDS-UHFFFAOYSA-N 491.404 3.911 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1)N1CCC(O)CC1 643584139 UVASMROVHAXREY-UHFFFAOYSA-N 479.621 3.749 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1 884997 SFXHCBMVMCUZAG-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 1374240 JEFATOXPUKIHFU-OAQYLSRUSA-N 480.594 3.601 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc1 2652902 CLWGVLDVNGDZFH-UKTHLTGXSA-N 464.971 3.874 0 40 JHAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NCc1ccco1 2967830 CHVAOQYUGZKUFW-HXUWFJFHSA-N 472.526 3.561 0 40 JHAB CCOC(=O)c1[nH]c(COC(=O)c2cccc(I)c2)c(C(=O)OCC)c1C 3293945 YRTFITVBKWJAQB-UHFFFAOYSA-N 485.274 3.638 0 40 JHAB CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)s1 3358469 FQEWWBPDCIZFPA-OAHLLOKOSA-N 487.607 3.739 0 40 JHAB O=C(c1ccco1)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1 3366137 SXAPIJQLYONIMF-UHFFFAOYSA-N 497.964 3.639 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc21 8710002 XXSMPXLODKTBOA-MRXNPFEDSA-N 458.609 3.960 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 8727635 CFSVAIJTTZELCO-RUZDIDTESA-N 463.921 3.952 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C3(c4ccc(F)cc4)CCCC3)ccc21 8883971 SARNBULFDWYGJY-UHFFFAOYSA-N 459.539 3.776 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)N2CCCC2)c1 8940760 SUJRHMFITZLDOH-RUZDIDTESA-N 468.557 3.961 0 40 JHAB COc1cccc(Cn2c(OC(c3ccccc3)c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 8951330 WIPAIMDHVNOBCK-UHFFFAOYSA-N 482.540 3.659 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 9052015 SFIFCLQGPDNDSG-WIOPSUGQSA-N 463.559 3.516 0 40 JHAB CSC[C@H](NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 9129664 RRWFGWKGMMMUJX-SFHVURJKSA-N 457.548 3.900 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 9159705 RGZIZTOBDNFVLF-MDTICMOCSA-N 486.355 3.742 0 40 JHAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1 9166505 XPZGWQABCDEBKQ-INIZCTEOSA-N 497.602 3.662 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1c(Cc2ccccc2)nc2ccccc21 9219679 ATAGJBBHWYAGAQ-UHFFFAOYSA-N 478.574 3.525 0 40 JHAB CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 9281504 QWHLTJDBKWQLAN-JOCHJYFZSA-N 466.534 3.706 0 40 JHAB C[C@@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1 9284515 GJNCZPKQYYRNJZ-IAGOWNOFSA-N 459.477 3.948 0 40 JHAB COCCCN1C(=O)NC(=O)/C(=C2\C[C@H](c3ccc(OC)cc3)Sc3ccccc3N2)C1=O 9433989 KIGWSQDXUFNHQJ-HWCXCKHPSA-N 467.547 3.713 0 40 JHAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc(F)cc1 9519801 OJRGXLVOGKAFTC-UHFFFAOYSA-N 471.554 3.595 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 9664125 QDBQUGNCGAUWLJ-UHFFFAOYSA-N 495.395 3.728 0 40 JHAB C[C@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 9703036 JDOHKRVAYGNZLD-KRWDZBQOSA-N 460.486 3.554 0 40 JHAB O=C(CCc1cccnc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9797102 UABDYYVULJAISO-UHFFFAOYSA-N 453.520 3.615 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2)C1 9832424 OHPMSGLWSXJUPG-HUUCEWRRSA-N 487.603 3.986 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1C 9974529 GWKHVZVMGYIEMF-CQSZACIVSA-N 485.375 3.945 0 40 JHAB CN(CCOc1ccccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 10998824 NIGHRTWXERBRND-UHFFFAOYSA-N 470.566 3.917 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)NC(C)=O)cc1 11329980 NLSHOKLLIYLPLB-IBGZPJMESA-N 465.472 3.757 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccccc3)c12 11696114 ROEARWUIRRHKJM-FQEVSTJZSA-N 460.559 3.696 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)c1OC 12541517 LYXVZXVROWEAAQ-BBVFFXRHSA-N 473.551 3.744 0 40 JHAB Cc1ccc(NC(=O)[C@H](Oc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c2ccccc2)cc1 12567414 WPDVRRFLPFYXNX-XMMPIXPASA-N 493.585 3.637 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@H]3C)c2)cc1 12660894 OGBWMVVLEPKSGR-KDURUIRLSA-N 458.580 3.766 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)c2cc(Cl)cc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 12766355 JOGDBRFXWBBMLU-UHFFFAOYSA-N 485.327 3.914 0 40 JHAB CN(C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCc2ccccc21 12873701 OHIWSZNLLSOQEC-FGZHOGPDSA-N 476.602 3.869 0 40 JHAB O=C(/C=C/c1ccsc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12975077 XAJAUWCVYNKPPP-DAFODLJHSA-N 475.817 3.710 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cccc(S(=O)(=O)N2CCCC2)c1 13059697 JTKCLZCKCYFUGH-UHFFFAOYSA-N 471.560 3.618 0 40 JHAB COc1ccc2cc(/C=C/C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2c1 13148740 FCTWEAMVCXRPEY-QDEBKDIKSA-N 454.523 3.534 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506340 REKKSESMCQZKRZ-QFIPXVFZSA-N 482.631 3.763 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1C 13676457 RIVLAFBZOIHPSA-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCCC2 14021396 ZKNICPKIJOMWLL-MRXNPFEDSA-N 476.620 3.761 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1Br 14277215 BYTXDYZSWMFPSX-UHFFFAOYSA-N 497.846 3.990 0 40 JHAB Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)Nc1ccc(CN2CCOCC2)cc1 14572641 CSTPJFDUPNMYSX-UHFFFAOYSA-N 451.548 3.746 0 40 JHAB Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)no1 14585154 QJQCNCGGGTVLFK-UHFFFAOYSA-N 461.462 3.741 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C)c4nc5ccccc5nc43)cc2)cc1 14814894 FCYQPADWQWMEGZ-UHFFFAOYSA-N 487.585 3.860 0 40 JHAB Cc1c(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)sc2nc3n(c(=O)c12)CCC3 15537200 MMIQZGUVARQCBF-MRXNPFEDSA-N 451.548 3.851 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)N[C@@]23C(=O)Nc2ccccc23)cc1 16026690 FFOALPJGGMCZEU-ZLIGTFTASA-N 469.541 3.870 0 40 JHAB biogenic CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 16684602 UNNVUUCBPBVLRD-INIZCTEOSA-N 461.470 3.869 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)nn1-c1ccc(Cl)cc1 17823912 YBGXJMDEXBLGJG-QGZVFWFLSA-N 450.926 3.685 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20010944 SBYLPCKUMBEUSU-SFHVURJKSA-N 486.565 3.911 0 40 JHAB COc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4nnc(Cc5ccccc5)s4)CC3=O)c2c1 20259454 ZYUNLOKCWMJZHX-GOSISDBHSA-N 475.574 3.649 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1OC 20453820 CCEQBVJMBIMEIZ-INIZCTEOSA-N 481.014 3.776 0 40 JHAB Cc1cccc(OCC(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)c1 21632891 ZBPIIUKCDUCYPE-UHFFFAOYSA-N 463.515 3.747 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)c2)c1 22229795 QFNODTSBDRBMRT-KRWDZBQOSA-N 453.358 3.558 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 22231182 JDLIQSOLRFNDEF-UHFFFAOYSA-N 470.547 3.688 0 40 JHAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 22514823 YPSUCCYFSODSDV-LJQANCHMSA-N 452.960 3.929 0 40 JHAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1OC 23126149 PXBBDWFECSYSPB-UHFFFAOYSA-N 466.881 3.875 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 25043226 RNTJIYPCGUTBGQ-UHFFFAOYSA-N 477.627 3.739 0 40 JHAB CN1C(=O)c2ccc(NC(=O)COC(=O)c3ccccc3Cc3nc4ccccc4s3)cc2C1=O 25131854 BDKVQKXOEUVOGP-UHFFFAOYSA-N 485.521 3.908 0 40 JHAB C[C@@H](NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(-n2cncn2)cc1 28668747 YYTXZAMLEMACBP-KZULUSFZSA-N 461.469 3.966 0 40 JHAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC 30732540 BTYLMTVKSFNPMM-BOPFTXTBSA-N 460.939 3.895 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C 32127929 CLGWDAQXUUYWOR-UHFFFAOYSA-N 468.564 3.614 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCCC4)sc32)cc1 32615262 DZKKJQKFOLIYIG-UHFFFAOYSA-N 489.557 3.546 0 40 JHAB C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1I 33525376 MJIPMMVSYCETSV-NTEUORMPSA-N 478.242 3.951 0 40 JHAB C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 34245483 QSHGISMANBKLQL-MYYSRTQBSA-N 463.484 3.513 0 40 JHAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 35400014 LPUSOMPELPQMNE-YADHBBJMSA-N 462.937 3.523 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nc2nc(N3CCC(C)CC3)sc2c1=O 38653180 SQDZJAKFOKWMHJ-UHFFFAOYSA-N 473.624 3.849 0 40 JHAB COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=S)N2C)c2ccccc21 39556425 IPZSBGXDFZUSEE-UCQKPKSFSA-N 476.602 3.625 0 40 JHAB O=C(CCc1nnc(-c2ccccc2)o1)Nc1cc(Br)ccc1N1CCOCC1 39984311 GLEVMFSXNSYHBD-UHFFFAOYSA-N 457.328 3.907 0 40 JHAB CCOc1ccc(-c2ccc(=O)n(CCC(=O)NCc3ccc(Br)cc3)n2)cc1 41254367 NHAJHJNDOPBRMA-UHFFFAOYSA-N 456.340 3.778 0 40 JHAB COc1cc(NC(=O)N2CCN(c3ccc(-c4noc(C(C)C)n4)cn3)CC2)cc(OC)c1 44097857 XHBOHRCJGPEXIO-UHFFFAOYSA-N 452.515 3.626 0 40 JHAB CC(C)Cn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc2c1=O 51364626 JMUVROYRWLSZDF-UHFFFAOYSA-N 454.571 3.633 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)c1 57426854 QXGWCKGLYLDVOH-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB C[C@H](COCC(F)(F)F)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 58023133 WBJBRWHBYFWLFX-CYBMUJFWSA-N 456.914 3.602 0 40 JHAB Cc1nn(C)c(Cl)c1/C=C/C(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 60337595 CNLVCSPBFGXYJM-DVBCCOPCSA-N 456.896 3.604 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 62620690 WFRDTKNFHQGANC-KSZLIROESA-N 497.708 3.565 0 40 JHAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4cccnc34)n2)cc1 62620967 IKQDRXDGAFSQAJ-UHFFFAOYSA-N 489.479 3.573 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3ccc(C)cc3)c(=O)c21 64817145 UIVFYZGFQPZFPU-UHFFFAOYSA-N 479.581 3.826 0 40 JHAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1ccc(C(F)(F)F)cc1 67208301 CXWZGSQVBDEDPB-UHFFFAOYSA-N 492.255 3.978 0 40 JHAB COc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1 67218907 DCPYDEDVIJSLMR-UHFFFAOYSA-N 476.880 3.514 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccc(F)c(Cl)c5)nc34)n2)cc1 67219124 LVKAFEXNHBOBNN-UHFFFAOYSA-N 492.898 3.630 0 40 JHAB C[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c3s2)C1 67226009 CIJGQLXZINBJHJ-LBPRGKRZSA-N 451.474 3.747 0 40 JHAB Cc1ccc(CNC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)cc1 67226436 BQNUZYVSARIQCD-UHFFFAOYSA-N 455.440 3.510 0 40 JHAB Cc1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)cc1 67262311 XUDFHKOKCGPXFM-UHFFFAOYSA-N 469.589 3.827 0 40 JHAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3F)c2C)cc1F 67323238 LEVKETMZNCXVRU-UHFFFAOYSA-N 464.270 3.827 0 40 JHAB COC(=O)c1cc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)cc(C(=O)OC)c1 89404312 LLLTUDPHOCGHLO-UHFFFAOYSA-N 477.469 3.634 0 40 JHAB CCOC(=O)C1=C(CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)NC(=O)N[C@@H]1C 96506615 MZVPBFMKZNVDJN-DQPIFXJKSA-N 494.548 3.821 0 40 JHAB Cc1cccc(CN2CCN(C(=O)C34C[C@H]5C[C@H](C3)CC(n3cnc(Br)n3)(C5)C4)CC2)c1 102572589 ZEBGOEVICGKTKY-AGYDLCDTSA-N 498.469 3.989 0 40 JHAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 216367020 BNOLNKYDLGHWDI-QFIPXVFZSA-N 484.574 3.665 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 222554133 DRXJQHUUSNZFNI-JOCHJYFZSA-N 480.586 3.985 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222566979 GRROILBKQBTDAD-LJQANCHMSA-N 494.057 3.666 0 40 JHAB Cc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 222959881 CCHRDSJWPICVNZ-UHFFFAOYSA-N 478.521 3.528 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)s2)cc1 223243010 REXIYNYSIUQUJN-UHFFFAOYSA-N 474.583 3.833 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223318003 CTJXFPFGUYDLSN-FQEVSTJZSA-N 490.387 3.923 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 223338442 AXYGMGVSASJWBK-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224254622 LIOJSUMQNHOVFG-DEOSSOPVSA-N 499.677 3.936 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 224507186 XUFFFCAIFKDGHZ-UHFFFAOYSA-N 455.624 3.528 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1C(=O)N1CCCCCC1 224611097 BGKOBGLDXXFQRH-UHFFFAOYSA-N 485.650 3.786 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 224662198 STTQQHOOYYHIDU-MRXNPFEDSA-N 480.346 3.614 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224835559 KKUIYBKFDKFXII-HHHXNRCGSA-N 497.705 3.963 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 224938490 FBLLCSAISUSDDX-QFIPXVFZSA-N 454.567 3.936 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 225118688 VLBOVJKAYYJOSM-UHFFFAOYSA-N 469.535 3.546 0 40 JHAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1 225682669 HAUXUONRZKVOMZ-LEYFIJQKSA-N 482.558 3.730 0 40 JHAB S=C(NCCCc1ccccc1)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1 225965179 PDMZIYQSIUBQEQ-UHFFFAOYSA-N 474.634 3.753 0 40 JHAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2cccc(-c3cnn(C)c3)n2)n1 257231810 GIHDTISUWPBIAR-HSZRJFAPSA-N 453.550 3.982 0 40 JHAB C[C@@]1(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)CC(c2ccccc2Cl)=NO1 257233939 GRLDVCMQYVHDME-XDHUDOTRSA-N 452.942 3.589 0 40 JHAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)CCN2C)c1 257312840 UPTUSXBHHJHKEY-RUZDIDTESA-N 461.537 3.893 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@H]1C)S(=O)(=O)c1ccc(C)cc1 260728494 BTVYZOKEIJDKPM-OAHLLOKOSA-N 451.386 3.746 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)n2)cc1 408544378 HMRIMLXXAIDQAW-UHFFFAOYSA-N 459.959 3.701 0 40 JHAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408584576 RMFRZSSUUKKIDQ-LJQANCHMSA-N 453.402 3.501 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)c1 408611560 XMCCCANCJBULQI-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1C 408650777 BQRGMESFEGMHFS-WTQRPAJMSA-N 496.563 3.819 0 40 JHAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2OC)N[C@@H]1c1ccc(OC)cc1OC 408993173 VNWLOEHUILCDMR-HSZRJFAPSA-N 499.589 3.922 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OC(C)=O 409173735 QYWJFUCXIBROKE-UDWIEESQSA-N 470.503 3.694 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc(Br)c2O)C1=O 409220478 AJNYSHXOOAJGRK-LZYBPNLTSA-N 478.730 3.902 0 40 JHAB O=C([C@@H]1CCCN1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643560766 HQKNMOFCDGWBEF-SANMLTNESA-N 457.574 3.829 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 681152 XURVEOYSWCBAAK-UHFFFAOYSA-N 466.559 3.904 0 40 JHAB CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(OC)c(OC)cc2OC)cc1 845570 FXSHFQFTOPNVDF-NRFANRHFSA-N 457.552 3.543 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C[C@H]1CCCO1 907269 BZUQWFODOSHYQJ-MRXNPFEDSA-N 459.959 3.912 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 913519 USQGDLSFOWPGGM-UHFFFAOYSA-N 480.542 3.997 0 40 JHAB NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCCC2 2483586 HKOUCVGDSOPJNE-UHFFFAOYSA-N 461.609 3.543 0 40 JHAB O=C(N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2560018 AMXUJIHSMANWDW-JOCHJYFZSA-N 483.413 3.693 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(Cl)cc3)n2N)c1 2661755 SUTKTMAYJPAVJC-UHFFFAOYSA-N 452.005 3.635 0 40 JHAB Cn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(COc4ccccc4)s3)nc21 2746408 SCOFFRAGURMSCZ-UHFFFAOYSA-N 463.548 3.678 0 40 JHAB CCn1c(SCc2nc3c4cnn(C)c4ncn3n2)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 2802593 HWHCJKOVSOOKMP-GJZGRUSLSA-N 465.974 3.839 0 40 JHAB O=C(c1ccccc1Br)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3334526 CKQMOWGAWBCQEL-UHFFFAOYSA-N 477.302 3.615 0 40 JHAB Cc1sc2nc(SCC(=O)NC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C 3466509 GRUNZJHAEVPZMW-UHFFFAOYSA-N 482.587 3.834 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccccc1 6193009 ZSTLRGGVAATPCD-UHFFFAOYSA-N 494.661 3.908 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCCCC2)cc1 6301182 MIDTYNOBNOPHKF-XMMPIXPASA-N 458.566 3.764 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3cc4c(cc3c2=O)OCO4)cc1 8603520 ZONWDGMYDHBJSZ-UHFFFAOYSA-N 476.510 3.510 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F)c1ccccc1F 8810732 GSKBQQPGXYRQDZ-UHFFFAOYSA-N 475.492 3.867 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C(c1ccccc1)c1ccccc1 8879283 OYBNEMRJXPQIHO-JOCHJYFZSA-N 451.592 3.650 0 40 JHAB CN(Cc1cccc(Cl)c1)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 8987083 FNTDECDGXBSQQI-HXUWFJFHSA-N 464.747 3.528 0 40 JHAB Cc1cc(N)c(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C 9087613 SSWKEJHPXARJGT-UHFFFAOYSA-N 483.359 3.848 0 40 JHAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCC(C(=O)N2CCCCCC2)CC1 9200928 PMAMWRDUCJPCCX-UHFFFAOYSA-N 451.596 3.801 0 40 JHAB CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(OC)c4)ccn3n2)cc1 9319744 XPPJTXXMFOFQEX-UHFFFAOYSA-N 460.534 3.667 0 40 JHAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 9434164 DGKQNXXNUMEKCY-NRFANRHFSA-N 462.521 3.727 0 40 JHAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCC2)cc1 9463160 ORRLRVMBMHBTOU-UHFFFAOYSA-N 460.552 3.637 0 40 JHAB CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C3CC3)c1C)c(=O)n2Cc1ccccc1 9466730 COHMYKBOFDTXFL-UHFFFAOYSA-N 473.577 3.844 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc2)nc(C)n1 9549657 SJCAOSCCCJKJMN-UHFFFAOYSA-N 474.926 3.571 0 40 JHAB COc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cc1S(=O)(=O)NC1CC1 9726172 HJUQFNPLJGGKID-UHFFFAOYSA-N 470.522 3.997 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC(c1ccccc1)c1ccccc1 9792412 PKXZIWQDDQOINK-UHFFFAOYSA-N 467.616 3.864 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)c1 9813155 ZJYGHTRGTSMUDV-UHFFFAOYSA-N 475.501 3.603 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)c(OC)c1 9886172 PRLBZPAJDSHCFW-UUILKARUSA-N 482.514 3.885 0 40 JHAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)C1=O 9950085 MJJQEQGAIFSWEU-SANMLTNESA-N 451.486 3.651 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1 9953697 FEEPHRUJFFXLOQ-UHFFFAOYSA-N 497.661 3.736 0 40 JHAB CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(CC)cc4)nnn3c3ccsc23)CC1 9970943 HKGWNQCNDFIDNG-UHFFFAOYSA-N 499.618 3.514 0 40 JHAB CC[C@@H](c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1Cc1ccccc1)N(C)C 10022272 JVHQYOVAWAHRND-NRFANRHFSA-N 480.638 3.878 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(N3CCCC3)cc2)cc1C(=O)N1CCCCC1 10113770 NLZIFJZNBODMDZ-UHFFFAOYSA-N 457.596 3.747 0 40 JHAB CCOc1ccc(-c2nnc(O)c3c2[C@@H](c2cccc(Br)c2)n2nnnc2N3)cc1 10296079 MARWYIACXZJGKJ-GOSISDBHSA-N 466.299 3.692 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10338908 DUWXCKROLOPXRB-UHFFFAOYSA-N 482.002 3.673 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)cc1 12140646 LTZFIEQKDCJACA-UHFFFAOYSA-N 497.598 3.797 0 40 JHAB COc1cc(NC(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)cc(OC)c1OC 12195934 HIMKYNBJDQCVBV-UHFFFAOYSA-N 454.932 3.548 0 40 JHAB CCCC[C@@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498239 QMWSLUVQCDFLSI-NBCVKUGOSA-N 480.536 3.971 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498274 JIQAUHFPTMXIPM-GOIZPCHYSA-N 486.499 3.547 0 40 JHAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc(Cl)c1OCC(N)=O 12533671 RUZGTRLBXPRFAC-XMMPIXPASA-N 495.919 3.708 0 40 JHAB O=C(c1ccc(C(F)(F)F)nc1O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 12858350 YRKISJPLVCVVGQ-UHFFFAOYSA-N 454.408 3.885 0 40 JHAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Br)cc1 12926491 QWMLVTPKMBNEIB-UHFFFAOYSA-N 450.358 3.687 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12971526 QHWNLASDFCYTTG-UHFFFAOYSA-N 478.014 3.924 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccco2)cc1S(=O)(=O)N1CCCCC1 13121050 JGWICPOPWQQZBA-UHFFFAOYSA-N 487.578 3.697 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)[C@@H]3CC(=O)N(c4cccc(C)c4C)C3)n2)cc1 13134104 XNYOJFDWCBAFPN-GOSISDBHSA-N 479.558 3.970 0 40 JHAB CCn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nnc1N1CCOCC1 13164314 LXQZQLFMXJLGTM-UHFFFAOYSA-N 461.607 3.727 0 40 JHAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13165322 YQQSCSSZPFGXNC-NHCUHLMSSA-N 483.659 3.692 0 40 JHAB CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1 14009002 XRWZPDFHWGODRF-HXUWFJFHSA-N 459.568 3.525 0 40 JHAB O=C(COc1ccccc1C(=O)NCc1ccccc1)NCC(=O)Nc1ccccc1Br 14199585 COADBIRMFDMQJT-UHFFFAOYSA-N 496.361 3.513 0 40 JHAB O=C(C1CCN(CC(=O)N(Cc2ccc(F)cc2)C23CC4CC(CC(C4)C2)C3)CC1)N1CCOCC1 15297820 WJELAFZKXAGWHM-UHFFFAOYSA-N 497.655 3.694 0 40 JHAB COc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 15306985 ZUDZKVKNHRDRBH-UHFFFAOYSA-N 454.548 3.767 0 40 JHAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc21 15867573 SYSARVYIUHRGBY-UHFFFAOYSA-N 483.331 3.881 0 40 JHAB CC(=O)c1ccc(NC(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 16890794 MBCKOQSYTSFVAY-NRFANRHFSA-N 456.502 3.773 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1 16944944 DTHOBZYGYPWWBY-UHFFFAOYSA-N 494.616 3.708 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)COc4cccc(OC)c4)ccc32)cc1 16954420 HWWUXOISVPGQBF-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCc3ccc(F)cc3)c12 16992933 GEOZQLCIXWIWOG-OAQYLSRUSA-N 492.576 3.878 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cc(Cl)c4c(c3)OCCCO4)cc2)C[C@@H](C)O1 17543302 CIMKFYCMURVGBQ-IYBDPMFKSA-N 495.981 3.656 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)cc2c1 19824437 OKPCMLIKVHBAFO-UHFFFAOYSA-N 486.682 3.658 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 19909107 XBEWAIHFSBXRRG-QHCPKHFHSA-N 487.021 3.753 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3OC)cc2c1 20109228 AUHFREHVUZSITN-UHFFFAOYSA-N 494.592 3.692 0 40 JHAB CCCCc1nc2sc3c(N4CCN(CCO)CC4)nc(SC)nc3c2c2c1CCC2 20357803 RJWRPNUABOSQDG-UHFFFAOYSA-N 457.669 3.907 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(CN2CCCC2=O)n1-c1ccccn1 21442623 CSTCUGSOSVJTHI-INIZCTEOSA-N 460.563 3.938 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](Sc3nc4ccccc4c4nc(-c5cccnc5)nn34)C2=O)cc1 22739321 IYKLJOWTQUKFEJ-HXUWFJFHSA-N 482.525 3.772 0 40 JHAB COC(=O)c1cc(NC(=O)CN(Cc2ccc(OC)cc2)[C@@H](C)Cc2cccs2)cn1C 24992548 NRLKVJGLDBXQRA-KRWDZBQOSA-N 455.580 3.954 0 40 JHAB O=C1C[C@@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccc(Cl)cc1Cl 25174436 SMFPARYUUVFPMF-MRXNPFEDSA-N 477.377 3.677 0 40 JHAB C[C@H](c1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)n1-c1ccc(F)cc1)N(C)C 27441768 CKPKXXLRZATXBS-DNVCBOLYSA-N 455.559 3.761 0 40 JHAB O=C1Nc2cc(C(F)(F)F)ccc2S[C@H]1CC(=O)N1CCC[C@@H]1c1nnc2ccccn12 29078607 RZQWJOQMUVTDMI-ZBFHGGJFSA-N 461.469 3.915 0 40 JHAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(Oc2ccccc2)cc1 32093104 YBVIAFMXTXUIHT-FQEVSTJZSA-N 459.458 3.861 0 40 JHAB COc1ccc(-c2csc3c2c(=O)n(C)c(=O)n3CC(=O)Nc2ccc(Cl)cc2)cc1 32105240 VVWHDSKSABFNBA-UHFFFAOYSA-N 455.923 3.729 0 40 JHAB COc1ccc(CCCN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1OC 32820819 KHICFXJWKIGSGG-IBGZPJMESA-N 474.623 3.972 0 40 JHAB CCN(CC)CCCNC(=O)C1CCN(c2nc3c(Cl)c(C)nn3c3ccccc23)CC1 32927024 IZUNBXIAPWEAHB-UHFFFAOYSA-N 457.022 3.909 0 40 JHAB CC(C)CN(C(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32985935 WCXCFYRJOGJJMB-UHFFFAOYSA-N 492.620 3.923 0 40 JHAB O=c1/c(=C\c2cc(Br)cc(I)c2O)sc2nc3ccccc3n12 33591195 XDAUVIUCZAFBQH-AWNIVKPZSA-N 499.127 3.530 0 40 JHAB COc1cccc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3sc(N4CCCC4)nc3c2=O)c1 35590655 SCCCVOGGQUAKEM-UHFFFAOYSA-N 479.537 3.907 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1Br 36392399 IVSDVGRVGLUYEJ-UHFFFAOYSA-N 468.398 3.578 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(C(=O)N(C)Cc3ccc(OC)cc3OC)n2)c(OC)c1 36760589 XYRMOXRFWGBRCK-UHFFFAOYSA-N 493.560 3.660 0 40 JHAB O=C1C[C@@H](c2cc(Cl)ccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)N2N=CNC2=N1 38188207 ZKPCFAYLRTZJAZ-HNNXBMFYSA-N 465.819 3.552 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4O)n[nH]3)cc2)n1 38703736 HUDIUQPTNBPCBZ-UHFFFAOYSA-N 498.952 3.896 0 40 JHAB COc1ccccc1OCC(=O)Nc1cccc(NC(=O)CCc2nc(-c3ccccn3)no2)c1 40155234 FLQINXZJADSYGE-UHFFFAOYSA-N 473.489 3.729 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1 40400225 VHOZIZFWLNBMQZ-INIZCTEOSA-N 487.438 3.996 0 40 JHAB O=S1(=O)CC[C@H](N(Cc2ccc(Sc3ccccc3)o2)S(=O)(=O)c2ccc(F)cc2)C1 41154413 KATUTQDMXKSOJK-KRWDZBQOSA-N 481.592 3.948 0 40 JHAB CCN(C(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2sccc21)c1cccc(C)c1 57426561 GQXHRTNTBKQRKX-UHFFFAOYSA-N 463.559 3.643 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)CC1 62621149 DKDRZZQZEMBRIV-UHFFFAOYSA-N 497.621 3.614 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(OC)cc3)n(Cc3ccc(F)cc3)c(=O)c21 64817375 JDYWAKIBMADPIG-UHFFFAOYSA-N 481.553 3.848 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)c1 67694908 YKOASDPJPDAMCF-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1cccc(Cl)c1 89774628 VPEFQFJKVDZFNV-UHFFFAOYSA-N 485.389 3.641 0 40 JHAB C[C@@H]1CN(C[C@@H]2CCCN2C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C[C@@H](C)O1 95390026 OCYTZFAMNMCVNJ-LFGUQSLTSA-N 482.452 3.946 0 40 JHAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1O 101234216 PEZJQVAGNLQVMR-FIXSFTCYSA-N 460.486 3.769 0 40 JHAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 103459112 CLHIUAVAKWREBE-YUMYIRISSA-N 495.373 3.554 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1OC 216418855 IDILPWMVUNLLTG-GOSISDBHSA-N 460.596 3.924 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCOc3ccccc32)cc1)c1ccccc1 222644176 DRUNEAPCIUGOII-GOSISDBHSA-N 452.532 3.531 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222665436 CICBDYGAWDYOKE-HXUWFJFHSA-N 473.639 3.565 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222929425 GHNYDKVOFHFOOD-IBGZPJMESA-N 494.057 3.748 0 40 JHAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223194657 KEQOMJJLQYNLQO-ZEQRLZLVSA-N 465.598 3.706 0 40 JHAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223194831 DTLLLJMWYIRVQU-BJKOFHAPSA-N 465.598 3.706 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 223815552 FLOKTRAUKKZLGR-QHCPKHFHSA-N 460.546 3.945 0 40 JHAB C[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccc(S(C)(=O)=O)cc1 223895017 MVKOJTYRDAXNNI-HNNXBMFYSA-N 452.979 3.972 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224510055 NNYCGTPHVJZFFB-XMMPIXPASA-N 457.640 3.760 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224669148 IBHXDIZLJIPPAU-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 225485315 NUZJNWQTKFFLCH-UHFFFAOYSA-N 450.601 3.584 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(C)cc3)C1)CC(C)(C)O2 225526327 TUVWLEHHCVIUGK-GCJKJVERSA-N 472.607 3.823 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C)c1 225547852 OYKCPBLOCLWMFT-KRWDZBQOSA-N 464.971 3.865 0 40 JHAB CC(C)c1nc2ccccc2n1CC(=O)N1CCOC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257247505 IZHMBAYWBPUKNE-RUZDIDTESA-N 466.513 3.553 0 40 JHAB CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)CCCc4cn[nH]c4)CC[C@@H]3O[C@H]21 257263849 LRSSMRDXFFGZSN-PETUGJSASA-N 496.652 3.839 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)/C=C/c3ccccc3)CC2)CC1 257286240 PKVWEIZIAMHRIX-OUKQBFOZSA-N 461.606 3.552 0 40 JHAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 408598065 ZGUFPMMAVITHHX-RUZDIDTESA-N 498.048 3.574 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1 408645861 MXBBJZJSKWDPGZ-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408648411 YBAKVZLWKUPCBK-QCWVNVONSA-N 470.525 3.573 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1C(=O)N1CCCC1 408693267 MASHFLZRHZMOTF-UHFFFAOYSA-N 469.028 3.796 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1F 408696185 XLCWESYRVMTVNH-UHFFFAOYSA-N 454.476 3.575 0 40 JHAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCCC1 408713739 REFFTLPDCDMAJT-FMIVXFBMSA-N 497.661 3.731 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3OC)cc2)c1 408923261 VEMCCEYJHSSNIQ-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N1 409045481 PRBYMTFPYHMQIK-LVSKKATPSA-N 483.387 3.561 0 40 JHAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(C)c3OC)N(CC(=O)OC)C2=S)cc1 409059480 PXZFVDFNQBIJFX-UYRXBGFRSA-N 454.548 3.722 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409061316 ZEISMWGVHVGNDE-OCZZZQCFSA-O 478.956 3.763 0 40 JHAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409145895 QMQRQOUZZMTSBM-KRWDZBQOSA-N 468.531 3.530 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409342284 DCNVZUQTIRWYAK-UHFFFAOYSA-N 453.568 3.835 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1Br 409363083 SXVGUPSLIQFFOY-MHWRWJLKSA-N 453.358 3.753 0 40 JHAB O=C(c1ccccn1)N1CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc3ccccc3c2)CC1 523164102 HZDBMLGYQGENOL-YGPDHOBYSA-N 496.611 3.993 0 40 JHAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1 611983869 XLHPHSBIVSEIRY-UHFFFAOYSA-N 498.505 3.740 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H]2CCC[C@@H](C(=O)N(C)CC(=O)Nc3ccc(C)cc3)C2)cc1 620684658 RFAGCHBEMZQPIQ-SZPZYZBQSA-N 492.620 3.604 0 40 JHAB COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC(C)C)cc1)CN2Cc1cccc(OC)c1 2037834425 CCNDTPOTVOBFCO-TWJOJJKGSA-N 452.595 3.945 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 907687 ORLCXCSBCPQJMD-KOSHJBKYSA-N 458.566 3.701 0 40 JHAB CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 2099021 LWQSBNAXPHFNGO-SOJACNMYSA-N 477.561 3.677 0 40 JHAB biogenic Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccccc2)N2N=Cc4ccccc4[C@@H]32)c(C)c1 2425873 YGONRLGRJSZDIZ-NDBXHCKUSA-N 464.525 3.821 0 40 JHAB O=C(CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1)c1ccccc1 2700581 JLBIRXBKFNPATL-UHFFFAOYSA-N 488.616 3.550 0 40 JHAB Cc1ccc(-n2ncc(C(N)=O)c2NC(=S)NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 3358879 ACVVDKNRVAJWLB-UHFFFAOYSA-N 461.469 3.734 0 40 JHAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NCc1ccccc1 6193314 GDFVIZLHJYOJAP-UHFFFAOYSA-N 482.650 3.764 0 40 JHAB C[C@@H](C(=O)NCc1cccc(Cl)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918287 QFYFVHRCQZYWLM-BSEYFRJRSA-N 450.926 3.562 0 40 JHAB biogenic Cc1ccc(C)c(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)c1 8926203 YWNJCWQPMPAPMT-UHFFFAOYSA-N 469.339 3.654 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCc2cc(O)c(OC)cc2[C@H]1C 8964492 FDIBRKPSTFBOJU-CYBMUJFWSA-N 455.486 3.756 0 40 JHAB biogenic CCCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2sc3c(c2c1=O)CCC3 9256295 IASCBKNGVZNUBW-UHFFFAOYSA-N 463.650 3.899 0 40 JHAB Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCCCC1 9388198 GXERHIMLFFLAHX-UHFFFAOYSA-N 478.014 3.972 0 40 JHAB O=C(NCc1ccccc1COc1ccccc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9390196 GOKSBNKXUYPWNI-NRFANRHFSA-N 458.514 3.706 0 40 JHAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC(Cc2ccccc2)CC1)OCO3 9428325 ZUAXEBPTKIPNBL-UHFFFAOYSA-N 463.534 3.967 0 40 JHAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3F)oc(C)c12 9464932 RYWUGXJCVCLDTJ-UHFFFAOYSA-N 491.504 3.702 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3F)CC2)cc1 9507728 LBNATRICRBEQBD-UHFFFAOYSA-N 499.539 3.931 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)[C@H]3C2=O)cc1 9556218 KNFBOQNCFIDGFB-SKBVVQJISA-N 492.539 3.666 0 40 JHAB COc1ccc(CCN(CC(=O)Nc2ccc(OC)cc2)CC(=O)Nc2ccc(OC)cc2)cc1 9630530 FFVUDWAAYOZRIW-UHFFFAOYSA-N 477.561 3.834 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 9647124 TVJJNSZALATGNR-FQEVSTJZSA-N 496.643 3.852 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(OC)c(OC)c2)c1 9670659 NMVLBTLDBPFLST-UHFFFAOYSA-N 450.557 3.774 0 40 JHAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9882732 IMBSBLPFHGJPBZ-UHFFFAOYSA-N 496.541 3.651 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)sc(C)c1CC 10022228 BYZFIVCEDJJCHH-QFIPXVFZSA-N 475.592 3.579 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc2c(c1)OCCO2 11119338 KXMWIMYYWUMHBK-UHFFFAOYSA-N 450.516 3.835 0 40 JHAB C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718644 NXBZBLUFHZLWIU-CYBMUJFWSA-N 461.531 3.537 0 40 JHAB CCCCOc1c(Cl)cc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1OC 12697463 LYKCSTWBXJEZCW-JOCHJYFZSA-N 488.968 3.652 0 40 JHAB Cc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)c(Br)c1 12764633 GKKMENUKCQGRKM-UHFFFAOYSA-N 483.432 3.630 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(Br)c(C)c1 12779025 WAPMSINJFOJSMW-MRXNPFEDSA-N 475.405 3.935 0 40 JHAB COc1ccc(Cn2nccc2NC(=O)c2cccc(I)c2)c(OC)c1 12817085 GABHYFPUHYVPFQ-UHFFFAOYSA-N 463.275 3.806 0 40 JHAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1cccc(Br)c1 12820703 SJQJRDACEFOQPF-HXUWFJFHSA-N 489.322 3.912 0 40 JHAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C2CC2)cc1 12906836 PEDGKDOKOQTOEK-UHFFFAOYSA-N 464.534 3.565 0 40 JHAB COc1ccccc1CN(C)[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13022235 FOVBIYMQPQAXRP-KRWDZBQOSA-N 480.030 3.982 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)N2CCCCC2)cc1 13113208 BLWPWUAOASRSCA-LOSJGSFVSA-N 485.650 3.500 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1 13119736 YQDVLLKWGSCEND-KRWDZBQOSA-N 459.568 3.564 0 40 JHAB COc1ccc(-c2cc3ncnc(N4CCCN(CC(=O)NC(C)(C)C)CC4)c3s2)cc1 13128285 ZGTDTQDUHYGISW-UHFFFAOYSA-N 453.612 3.794 0 40 JHAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)ccc1Br 13141696 MSFWIXDGMPDFCE-GASCZTMLSA-N 467.385 3.808 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCCC1 13856260 HGGHWWPMHOOQBB-UHFFFAOYSA-N 457.321 3.634 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 14201388 IVLFMRKKXKEJMA-VWLOTQADSA-N 495.576 3.715 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 17721556 HGTJCHIMKPQJSQ-UHFFFAOYSA-N 495.550 3.833 0 40 JHAB CCOC(=O)c1c(CN2CCN(C(=O)OCC)CC2)n(-c2ccccc2)c2ccc(O)cc12 19856853 SBFBAVUVXPSIDS-UHFFFAOYSA-N 451.523 3.787 0 40 JHAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1CCCN1CCOCC1 20219662 LZGKPAPYDFYTCN-NRFANRHFSA-N 483.362 3.823 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)ccc1F 20416331 LEQLQFJTHUIQDF-UHFFFAOYSA-N 495.577 3.582 0 40 JHAB COc1cc2oc(=O)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(C)c2cc1Cl 20591112 FHENUQZYKNCYIY-UHFFFAOYSA-N 456.926 3.777 0 40 JHAB CCCOc1ccc([C@@H]2[C@@H](C(=O)OCC)C(=O)N(CCOC)c3nc4ccccc4n32)cc1 20802269 SGTBRNFOLGTLJU-FGZHOGPDSA-N 451.523 3.587 0 40 JHAB Cc1ccc(-c2noc(-c3cn(CC(=O)NCc4ccco4)c4nc(C)ccc4c3=O)n2)cc1 21655337 VGKITGLEYCJIFA-UHFFFAOYSA-N 455.474 3.640 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 22152562 BUOWYJGRBTYDRW-OAHLLOKOSA-N 475.339 3.691 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1cccc2ccccc12 22249314 JXNIPNAWTSHAQD-UHFFFAOYSA-N 460.939 3.532 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(F)cc2)cc1OC 22539613 XDACTWVEBDXVIR-VGSWGCGISA-N 486.565 3.610 0 40 JHAB CCn1c(C)cc(O)c([C@H](c2ccc(OC)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22696857 HYRBYVWXHXCAKH-VWLOTQADSA-N 451.542 3.942 0 40 JHAB Cc1ccccc1[C@@H](OC[C@@H](O)CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 22933878 RQVMTNHOAKTURR-OUTSHDOLSA-N 498.627 3.516 0 40 JHAB COc1cc(Cl)c(NC(=O)[C@H](CCSC)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1OC 23054271 RGSICRRSBHABKJ-ZENOOKHLSA-N 454.976 3.593 0 40 JHAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1 23157317 GVDSWHOYJWTSLQ-FQEVSTJZSA-N 453.543 3.864 0 40 JHAB C[C@@H]1C[C@@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 23188365 URMYENAACBXCMH-RISCZKNCSA-N 456.351 3.505 0 40 JHAB CCCN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)Cc1nnc(-c2cccs2)o1 23778226 QSRCYKJBHCRQSP-UHFFFAOYSA-N 459.553 3.603 0 40 JHAB COc1ccc([C@H](C)NC(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1F 24079486 MHPKBIHDGYGCDN-SFHVURJKSA-N 450.576 3.922 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nc(NC)c3ccccc3n2)ccc1C 24598220 RZQUGZMSAGRPLG-UHFFFAOYSA-N 473.624 3.741 0 40 JHAB COc1cccc([C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)N(C)C)c1 27595801 AKEBCHLKCHIYAC-DQEYMECFSA-N 483.634 3.570 0 40 JHAB CCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCC3)c1 27663137 RSVVBJKVNLQRRN-MRXNPFEDSA-N 476.620 3.585 0 40 JHAB Cc1nc2c(C(=O)NCc3cccs3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616425 WGNOIDHWVTVVJI-KRWDZBQOSA-N 466.588 3.758 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2)cc1 33028297 DJRRESYYDDZAML-RMKNXTFCSA-N 491.613 3.967 0 40 JHAB CCC(=O)c1ccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1 33716393 XRUZEJBQQLUMQA-HYARGMPZSA-N 498.557 3.528 0 40 JHAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nc3ccccc3n2C2CCCCC2)CC1 34797431 QABAZFVBPSCPGC-UHFFFAOYSA-N 471.671 3.693 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 35199396 SZITWHHOCLGZIT-KRWDZBQOSA-N 474.612 3.621 0 40 JHAB Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[nH]c(Nc2ccc(Oc3ccccc3)cc2)n1 36235639 KCRSLAZNGSIDTA-UHFFFAOYSA-N 469.549 3.823 0 40 JHAB O=C1CC2(CCCCC2)Oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc21 36585572 MFEFIUDGZBAJDC-MOPGFXCFSA-N 462.546 3.541 0 40 JHAB biogenic CN1CCN(S(=O)(=O)c2cccc(NC(=O)c3sc4cc(F)ccc4c3Cl)c2)CC1 48288615 BQNADEMSVYJOLO-UHFFFAOYSA-N 467.975 3.882 0 40 JHAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4nsnc4c3)cc2)CC1 57328397 LXERTRMMHZMJHU-UHFFFAOYSA-N 482.635 3.513 0 40 JHAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)N1CCCc2ccccc21 57491357 YHYXDDOCTUSZNM-UHFFFAOYSA-N 451.935 3.847 0 40 JHAB CC(C)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1 57503867 GZSCWLJGEOPNHI-UHFFFAOYSA-N 454.490 3.975 0 40 JHAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Sc3nncn3C)c(Cl)c2)CC1=O 58440999 VLNYCIIWWJJJHC-ZDUSSCGKSA-N 457.943 3.620 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1Cl 67694842 VJGIAUOGUJZCEU-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB COc1ccccc1N1CCN(C(=O)C2CCC(Cn3cnc4ccccc4c3=O)CC2)CC1 71279679 LMGQPBTZDHHIGR-UHFFFAOYSA-N 460.578 3.560 0 40 JHAB COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)Cc1nnnn1C[C@@H]1CCCO1 96901315 BXUXQYJVGIQZPP-QHCPKHFHSA-N 488.592 3.521 0 40 JHAB Cc1oc2cc3oc(=O)c(CC(=O)NC[C@H]4CC[C@H](C(=O)NCCC(=O)O)CC4)c(C)c3cc2c1C 101369744 FPHYQHSVHCVLJC-HDICACEKSA-N 496.560 3.520 0 40 JHAB C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2 102186513 SIWQYYPWNVUKEK-VUHPKUFZSA-N 483.030 3.612 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1/C=c1\sc2n(c1=O)[C@H]1C[C@](C)(N=2)Oc2ccccc21 102449584 VOVZKQKWFOUKOA-RFQOXFIJSA-N 462.962 3.607 0 40 JHAB O=C1[C@H]2CCCC[C@H]2C(=O)N1CCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 103096978 YVGHNDQSHRFXSY-KDURUIRLSA-N 454.548 3.618 0 40 JHAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 205811212 FZMDLHLXWKRCCA-LFIBNONCSA-N 483.384 3.905 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222494269 BZCNWBHXSMLZIP-HSZRJFAPSA-N 463.578 3.703 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCCOC(C)C)cc1OC 222886131 WKKBCRKDXUTUEQ-LJQANCHMSA-N 474.573 3.734 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224185856 OEOBBUJUIQRBNE-IBGZPJMESA-N 494.057 3.604 0 40 JHAB O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224363931 PWDKLAZYLLYJMI-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB C[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224661354 RDQKUVVLKFHKJH-GOSISDBHSA-N 464.031 3.797 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224700777 ZOZXMEIPQMLNGP-UHFFFAOYSA-N 460.556 3.525 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224841044 JKZNVSOYORCHQI-UHFFFAOYSA-N 457.640 3.844 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)sc2c1CCCC2 224962038 BXAIMZCAKPTBFU-UHFFFAOYSA-N 492.604 3.627 0 40 JHAB CCOC(=O)c1cnc(NC(=S)N[C@H](CC(=O)O)c2ccc(Cl)cc2Cl)nc1C 225226174 FRKDAZOHYJQFKR-CQSZACIVSA-N 457.339 3.771 0 40 JHAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O 225451277 OHXSLFOEUUNRIC-FGZHOGPDSA-N 469.636 3.894 0 40 JHAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225557006 PZHKSKJMJIFSTJ-HNNXBMFYSA-N 495.388 3.761 0 40 JHAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3cccc(CN4CCCC4=O)c3)[C@H]1CCCC(=O)N2 257242514 ICWSTVLEIDWBLK-NYULUDCUSA-N 459.590 3.694 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260878633 BTZNXFSGLUZZMP-SJORKVTESA-N 498.020 3.577 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1 408556517 JEUVJHOTULSZAD-UHFFFAOYSA-N 459.337 3.684 0 40 JHAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1 408558754 SUNJUIBGBMKFFV-UHFFFAOYSA-N 465.015 3.888 0 40 JHAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NC[C@@H]1CCCO1 408579140 MYSCUQHRRKBEDE-INIZCTEOSA-N 489.359 3.874 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408642602 PBYRXNGPXXLQKO-QCWVNVONSA-N 472.541 3.743 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)C(=O)OCC 408748851 CHGHJSHZIKCTPH-UHFFFAOYSA-N 488.543 3.834 0 40 JHAB O=C(Nc1nnc(Cc2cccc(F)c2)s1)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 500954124 KRGOUCVFFAYRSO-MRXNPFEDSA-N 464.526 3.635 0 40 JHAB O=C(c1ccc(F)c(Cl)c1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555568 BQDJSMUPAUCMSF-XMMPIXPASA-N 460.933 3.612 0 40 JHAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCc2ccccn2)OCCCCCN1 643573145 MSLOPOAAHNVNOA-UHFFFAOYSA-N 472.589 3.693 0 40 JHAB CN(C)CCCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643584309 ZPUIKXFHZYXTPF-UHFFFAOYSA-N 480.653 3.834 0 40 JHAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)Nc3ccccc3)C[C@@H]1CO2 1772594546 KREJHLREYPPYDN-HXUWFJFHSA-N 461.522 3.508 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnnn1C[C@H]1CCCO1 894860 BJVLHQYCDIPNCW-PXDATVDWSA-N 472.593 3.922 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1 1358650 GCZIAVPBEKASIT-UHFFFAOYSA-N 451.479 3.929 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375298 PBIOWIAUIOFVKM-XMMPIXPASA-N 488.592 3.848 0 40 JHAB CC[C@@]1(C)Cc2c(sc3nc(SCCN4C(=O)c5ccccc5C4=O)nc(N)c23)CO1 2209999 HOKAULZXOHOHOQ-QFIPXVFZSA-N 454.577 3.903 0 40 JHAB CCOC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCCC4 2270812 ZBMYKEYMOQEQRA-UHFFFAOYSA-N 454.577 3.937 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2nnc(Cc3ccccc3)s2)cc1 2656685 GEKFTMZNRVUVMI-NTCAYCPXSA-N 456.593 3.811 0 40 JHAB CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 2938172 AFNMSHQVIJBAQC-JOCHJYFZSA-N 487.419 3.997 0 40 JHAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3290551 ORBHKCYYWXSIME-UHFFFAOYSA-N 465.497 3.652 0 40 JHAB Cc1cc(C)n(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c3c4c(sc3n2)CCCC4)n1 4295388 FUYYMIVETKPGIT-HNNXBMFYSA-N 457.625 3.760 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 6239790 QGKULBBANYMLRU-QFIPXVFZSA-N 467.591 3.601 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1 8606748 IWXRNZHWLGQUGZ-UHFFFAOYSA-N 453.476 3.759 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1 8613698 JRCWZYHESMMDFJ-UHFFFAOYSA-N 459.911 3.533 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 8677473 LXRVVDXAWWDYIG-QHCPKHFHSA-N 474.565 3.540 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3nnco3)cc2)CC1 8707457 SAEAXDPFAIOMSK-UHFFFAOYSA-N 482.606 3.798 0 40 JHAB C[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1)c1cccnc1 8720735 JBVMZMNKQMXZOM-INIZCTEOSA-N 453.520 3.535 0 40 JHAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]n2)c(O)c1 8845581 BIRZUZBGRLWNLD-UHFFFAOYSA-N 454.552 3.908 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)c(F)c1F 8896226 CGPSVIDYHAENKP-UHFFFAOYSA-N 496.471 3.853 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1 8997713 OHIVNBAMRYJSDM-HNNXBMFYSA-N 468.579 3.819 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)cc1 9127790 UMOBMKQGMKEBDC-XMMPIXPASA-N 485.650 3.745 0 40 JHAB CN(Cc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9217442 SZOGWUPOBPNRAV-UHFFFAOYSA-N 458.561 3.982 0 40 JHAB O=C(c1ccccc1Nc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9245689 FUQGDRCDWVYKOH-UHFFFAOYSA-N 475.492 3.994 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)c2C)cc1 9336561 KHJOAOILAAWRLK-MHZLTWQESA-N 471.561 3.692 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1 9481907 VJVCMOIKHJWJFZ-VQIMIIECSA-N 464.609 3.530 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(F)cc2Br)c1 9508781 DJFQYISPLZSTEF-UHFFFAOYSA-N 459.337 3.636 0 40 JHAB CN(C)C1(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CCCCC1 9512408 OJAAUDHYFVXWPJ-UHFFFAOYSA-N 487.622 3.643 0 40 JHAB Cc1csc(=O)n1CCC(=O)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O 9532940 LHALEHWQEADWPH-ZROIWOOFSA-N 486.402 3.768 0 40 JHAB Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1n[nH]c2c1CCC2 9540841 DAFAPHSZEBRFRU-UHFFFAOYSA-N 461.576 3.792 0 40 JHAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)n1CCc1ccccc1 9587477 DIAFARXMKWAUJS-UHFFFAOYSA-N 499.658 3.739 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 9637934 UDKFIIKUNKYLQQ-DEOSSOPVSA-N 472.570 3.691 0 40 JHAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(C(=O)c2ccccc2)CC1 9739012 OYPZGRLMPUUIMM-UHFFFAOYSA-N 494.595 3.556 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2Cl)c1 9749456 OQDJHXRVMZCAAE-GOSISDBHSA-N 478.014 3.645 0 40 JHAB C[C@H](Nc1ccccc1Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9753557 LUXXAIMJWZCJGN-IBGZPJMESA-N 481.574 3.939 0 40 JHAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)Cc1cnn(Cc2ccccc2)c1 9789040 NNNLJLBNMAQDBR-NRFANRHFSA-N 495.649 3.565 0 40 JHAB O=C(/C=C/Sc1ccccc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9884488 ACSNNZWWYQNYTL-LFIBNONCSA-N 452.967 3.841 0 40 JHAB CCNC(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)N(C)c1ccc(Br)cc12 9935704 KJEBXQUXCBUTIG-JOCHJYFZSA-N 453.340 3.738 0 40 JHAB biogenic CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 9955812 XUACBZUTELABHX-UHFFFAOYSA-N 489.513 3.719 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccc(C)cc4s3)o2)cc1 11726706 MWDGVKGATIRIJS-UHFFFAOYSA-N 469.548 3.657 0 40 JHAB COc1cccc(NC(=O)Cn2nc(Nc3ccc(C)cc3)c(S(=O)(=O)c3ccccc3)c2N)c1 12415474 FFZGDSAUNOTJKH-UHFFFAOYSA-N 491.573 3.997 0 40 JHAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1cccc(NS(C)(=O)=O)c1 12521222 YGFAPVGFMJOFQL-UHFFFAOYSA-N 451.497 3.946 0 40 JHAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N(C)Cc1nccn1C 12539734 PLCXIEGSEZEPKI-CQSZACIVSA-N 453.593 3.665 0 40 JHAB Cc1nc(CSCC(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cs1 12560717 XTXKLBVRVIZRIH-UHFFFAOYSA-N 454.624 3.818 0 40 JHAB C/C=C/c1ccc(OCC(=O)OCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)c(OC)c1 12566743 UTHHHLBVVUMJJA-GQCTYLIASA-N 459.520 3.626 0 40 JHAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 12568112 KMCHVPJTWVVMLP-XDHUDOTRSA-N 492.582 3.717 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(C)n2n1 12587650 SDGGRXPMUOXPOQ-UHFFFAOYSA-N 459.019 3.706 0 40 JHAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccco1 12605303 XSPGBFQGQAPVEU-LJQANCHMSA-N 492.395 3.876 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)CCCc2cccs2)CC1 12729734 CNZMIKIVHUQMCB-UHFFFAOYSA-N 492.711 3.882 0 40 JHAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccncc2)CC1)c1ccccc1Cl 12786150 JGKWREJOMWBACH-RUZDIDTESA-N 487.991 3.906 0 40 JHAB COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)N(C)C)c1 12921464 BQZUFCBRJAHXDG-QHCPKHFHSA-N 471.554 3.668 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4F)o3)CC2)c(C)c1 12986695 HPLOSGHBMQZRAH-UHFFFAOYSA-N 471.554 3.563 0 40 JHAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12995760 XBAUHBVRCZDKNU-UHFFFAOYSA-N 454.514 3.855 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(NCc3ccco3)s2)c(=O)n(-c2ccccc2)n1C 13127934 BLAHFNSNRVKOBJ-CQSZACIVSA-N 470.580 3.660 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)CC1 13296587 IKVOFNKWJZWGIO-UHFFFAOYSA-N 490.564 3.924 0 40 JHAB Fc1ccccc1N1CCN([C@@H](c2ccccc2Cl)c2nnnn2C[C@H]2CCCO2)CC1 13504536 CUVFMKJKXLYYRY-VGSWGCGISA-N 456.953 3.556 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506046 JXIYLQMOQXMCCD-QHCPKHFHSA-N 481.574 3.913 0 40 JHAB CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 13507211 YZUXPOOFBNUACB-RUZDIDTESA-N 490.560 3.636 0 40 JHAB CC(=O)Oc1ccc2c(C)c(CC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(=O)oc2c1OC(C)=O 13623510 RYRAXHMMBYNWAA-WGDIFIGCSA-N 469.534 3.922 0 40 JHAB Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13624473 WMVGGXHMKMGVEV-UHFFFAOYSA-N 496.585 3.958 0 40 JHAB COc1ccc(S(=O)(=O)NCCCc2ccccc2Cl)cc1C(=O)N1CCCCC1 13668842 AYQIUXVIGXQCRC-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 13674602 SWTVKCQZFRCQAE-UHFFFAOYSA-N 487.666 3.971 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(Cl)cccc2Cl)cc1 13688624 VWTQQVUZDMCRDV-UHFFFAOYSA-N 461.436 3.972 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 14230595 VPNGQLLGQZFIGH-UHFFFAOYSA-N 479.602 3.607 0 40 JHAB COC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 14397550 QBGBLSYQJFIVPQ-UHFFFAOYSA-N 459.351 3.965 0 40 JHAB CC(C)[C@H](NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 15027173 ZOWKVRNZNCTKDA-XJVZSZGSSA-N 455.599 3.929 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)oc2c1C 15831285 SDVKHBUDVWBLMZ-KRWDZBQOSA-N 459.951 3.893 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1S(=O)(=O)N1CCOCC1 15982851 LRPDZIWXWVXYJU-UHFFFAOYSA-N 464.543 3.540 0 40 JHAB CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(=O)OC)cc2)C1=O 16042681 IQOHSKXEHOWFCV-RCZVLFRGSA-N 459.546 3.830 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1 16848585 HCQJTOSFRPZNLU-UHFFFAOYSA-N 488.610 3.673 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1OC 20005267 DEDXTJMJPMOFNO-OAQYLSRUSA-N 454.548 3.541 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 20458511 TWLZSXZJTQKWGX-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 20494856 ISMBPFUWUPSNCU-JOCHJYFZSA-N 481.014 3.887 0 40 JHAB Cc1sc2ncn(CCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)c(=O)c2c1C 21033180 ISVKDOPMGSBCRF-SFHVURJKSA-N 453.564 3.990 0 40 JHAB O=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2scc(-c3ccccc3)c12 21849497 ROWSCNLVCRYOAM-LFIBNONCSA-N 492.626 3.770 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231689 PZFPKYZNFRIOJW-UHFFFAOYSA-N 454.548 3.987 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)c2sccc2-n2cccc2)c(=O)n(-c2ccccc2)n1C 22887839 GNAZNBOSKJSXFI-INIZCTEOSA-N 450.520 3.521 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(Cc3ccsc3)CC2)cc1 22920010 KOBHVXHZOFEZKF-UHFFFAOYSA-N 464.591 3.765 0 40 JHAB COc1ccc([C@@H](CNC(=O)CCC(=O)c2ccc3c(c2)CCCC3)N2CCOCC2)cc1 25665471 HDACIRSCZYNVAS-RUZDIDTESA-N 450.579 3.727 0 40 JHAB CCOC(=O)C1=C(CN2CCN(Cc3cccc(C)c3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 28631979 IRZQEQYSNNHSTN-AREMUKBSSA-N 476.621 3.716 0 40 JHAB C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)o1 29885131 YQPIJBDOKQKHBY-RDTXWAMCSA-N 452.523 3.741 0 40 JHAB COc1ccc(-c2noc(CCC(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)n2)cc1OC 31176210 GMQJMRXIEMIFEF-UHFFFAOYSA-N 461.522 3.969 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1 32869295 IMGUOIFIDHLQDJ-LBPRGKRZSA-N 450.841 3.930 0 40 JHAB O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)C1(c2ccc(Cl)cc2)CCCC1 32909998 XEORMCNWMYWONY-UHFFFAOYSA-N 463.983 3.916 0 40 JHAB COC(=O)c1cc(CNC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)ccc1OC 32999562 SOQKPNBHSLNNFV-QFIPXVFZSA-N 454.567 3.850 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(NC(=O)c2ccco2)c1 40039374 ZGZPCWDQBWNZEX-UHFFFAOYSA-N 467.547 3.888 0 40 JHAB Cc1ccc(C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1NC(=O)c1ccco1 57289836 AJNSXLVHKULEMR-UHFFFAOYSA-N 474.561 3.854 0 40 JHAB Cc1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccccc34)CC2)cc1 67262647 GMHNPVAMGXOMBG-UHFFFAOYSA-N 484.585 3.745 0 40 JHAB CCOc1cc([C@H]2NC(=O)NC(CN3CCC(Cc4ccccc4)CC3)=C2C(=O)OC)ccc1O 67285610 BEPZLAWTOHYWDG-RUZDIDTESA-N 479.577 3.527 0 40 JHAB CCS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccc(Cl)cc1Cl 96521149 CSWNPDUQLZEPMI-NXEZZACHSA-N 487.968 3.945 0 40 JHAB Cc1cccc(NC(=O)[C@H]2SC(Nc3c(C)cccc3C)=C(C(=O)N3CCOCC3)C2=N)c1 100384342 FEKKWERVLUQMGF-QFIPXVFZSA-N 464.591 3.868 0 40 JHAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@H]43)n2)cc1 101262702 CSIMXYTVCAQPCO-RTBURBONSA-N 484.875 3.810 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)c1ccc(-n2cncn2)cc1 103309014 REJGVSNJAMCBSQ-RTBURBONSA-N 487.585 3.898 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)cc1 205799869 GEHGTWJICMLEGI-CPNJWEJPSA-N 454.504 3.782 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222721513 VLQSCDPWIOLMPG-HNNXBMFYSA-N 481.412 3.884 0 40 JHAB Cc1ccccc1CSCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 223295417 ASFOEYDWCGBRFO-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB Cc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)ccc1Br 224523046 ZODZPICZCLODNP-UHFFFAOYSA-N 453.343 3.662 0 40 JHAB COCc1cccc(NC(=O)CCCN(c2ccccc2Br)S(C)(=O)=O)c1 224728323 LBQRXBKQXKVFKC-UHFFFAOYSA-N 455.374 3.780 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1OC 224755382 BLYSXTXWIWDLRM-UHFFFAOYSA-N 472.538 3.739 0 40 JHAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1ccc2c(c1)OCCO2 225839071 DJEKBLHQVOKAQM-UHFFFAOYSA-N 477.258 3.684 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 260827854 ZDGOUJLWBQTRNX-OAQYLSRUSA-N 485.650 3.627 0 40 JHAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408591051 IBXBZIHYGKPPLA-UHFFFAOYSA-N 450.992 3.628 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 408646931 RLZIWKREZRMWCH-INIZCTEOSA-N 459.340 3.855 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)CC1=O 408667163 QJTHWUBFJVFTCI-HGFMEPNGSA-N 472.541 3.964 0 40 JHAB CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OCC)cc2)C1=O 409090612 RQTCDMZPNFAUQG-DEDYPNTBSA-N 484.530 3.702 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1OC 409231154 IHFAVKWILFYPTP-GXDHUFHOSA-N 477.320 3.771 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(=O)O 409341082 DPTAOBSJVLGCKY-RGVLZGJSSA-N 484.530 3.841 0 40 JHAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCn4ccnc4C)c3)CC[C@@H]2O)c1 585281605 MTGKHXRUEJZPET-UIOOFZCWSA-N 486.012 3.609 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cc3cccnc3)Cc3ccccc31)N2Cc1ccncc1 643577304 ILXAXJAOVOYEGJ-SXOMAYOGSA-N 483.616 3.838 0 40 JHAB COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 824399 UBRNUXCJWUTDFN-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1)c1ccccc1 891292 MEZYDDRWOUMBJZ-UWJYYQICSA-N 479.602 3.916 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 895591 UFSQJMKMCFLBQL-FQEVSTJZSA-N 483.590 3.932 0 40 JHAB COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2ccc(F)cc2)cc1OC 1359891 JXXQHCYQSZXLBM-UHFFFAOYSA-N 461.493 3.965 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3cc(Cl)ccc3C)CC2)cc1 2264716 BTLDDDBZYRNVCP-KRWDZBQOSA-N 478.014 3.501 0 40 JHAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 2276727 UQFXNSJQRVTISP-PBMMVTTKSA-N 481.577 3.883 0 40 JHAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 2626140 ILHMTMWXYWXMQU-KRWDZBQOSA-N 466.295 3.644 0 40 JHAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1OC 2629744 WIRYYWWNDDVMPL-UHFFFAOYSA-N 493.632 3.928 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 2656866 OVYHWDSYCKZWHV-UHFFFAOYSA-N 495.586 3.633 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 3325903 FKYSLHOWWDGFKE-UHFFFAOYSA-N 478.570 3.846 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)c(C)n1Cc1ccco1 3351292 ZYAIGUTWVPKSHM-UHFFFAOYSA-N 472.563 3.815 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1 6075182 ZIWWYWUKDPOPIE-QHCPKHFHSA-N 487.539 3.563 0 40 JHAB CC[C@H](C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21 8713356 SMEUABLUYQQEDC-XMMPIXPASA-N 499.567 3.979 0 40 JHAB COc1ccc(C(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)cc1 8830519 JCIIBTMDRBSDCD-HNNXBMFYSA-N 468.560 3.513 0 40 JHAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 8922861 HRICPCRRYPZMCU-UHFFFAOYSA-N 495.582 3.776 0 40 JHAB CCCCn1c(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)nnc1[C@H](CC)N(C)C 9119677 PSZNZPWKRQAKJN-INIZCTEOSA-N 469.558 3.741 0 40 JHAB CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc(OC)c(F)c1 9223540 SOQPAGWRSCSDDY-UHFFFAOYSA-N 483.993 3.733 0 40 JHAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 9282312 DUKKJOUBGWAHSX-LJQANCHMSA-N 457.578 3.880 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccs2)cc1 9380959 PEJAHHFSEWBZJN-FQEVSTJZSA-N 491.616 3.668 0 40 JHAB C[C@H](Sc1ncccc1C(=O)O[C@H](C)C(=O)NCc1ccccc1)C(=O)NCc1ccccc1 9447847 STPLRMAEAYLWIL-MOPGFXCFSA-N 477.586 3.740 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)cc1C 9503389 HJNQSBQMVMMXSR-UHFFFAOYSA-N 476.562 3.557 0 40 JHAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)[C@H]1CC(=O)N(c2ccccc2)C1 9517867 AEXFFWCPWVGYEN-KRWDZBQOSA-N 493.614 3.601 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)Cc2ccc(F)cc2)cc1 9544459 AJKZAHZZJREKLC-UHFFFAOYSA-N 475.586 3.766 0 40 JHAB CCCOc1ccc([C@H](C)NC(=O)NCc2ccccc2CS(=O)(=O)NC)cc1OCCC 9594906 ABHMBAIOKFDBSS-SFHVURJKSA-N 477.627 3.874 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1OCC 9671264 OAXAZTVACUBOKV-JXMROGBWSA-N 466.328 3.755 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)n2)cc1F 9803025 UTIJVSNPZARURY-LBPRGKRZSA-N 461.540 3.921 0 40 JHAB C[C@@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c2ccccc2S1 9875360 HXTFHNJEIHXGPO-MRXNPFEDSA-N 463.650 3.876 0 40 JHAB Cc1nc(COc2ccc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)cs1 10217750 OQPHFSKWOLZAGA-LFIBNONCSA-N 483.615 3.789 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1cc(Cl)c2c(c1)OCCCO2 10447443 LVQFFANQCOYMGU-UHFFFAOYSA-N 483.878 3.824 0 40 JHAB COc1cc(C(=O)N[C@@H](C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)C(C)C)cc(OC)c1OC 10546086 VZAIPHJJIBDEAT-GAJHUEQPSA-N 494.592 3.749 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)c1 10642039 PKNCFZZDIDBOIX-UHFFFAOYSA-N 473.624 3.645 0 40 JHAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(N(C)C)cc1 10923439 SLDVBYJPYFSZGU-OAHLLOKOSA-N 473.576 3.799 0 40 JHAB Cc1oc(-c2cccs2)nc1COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 11611196 NWDCBEHTSUYKDB-HUUCEWRRSA-N 476.576 3.866 0 40 JHAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CC2=O)cc1Cl 11748719 XHGBQVYCUBDHAW-HNNXBMFYSA-N 471.941 3.784 0 40 JHAB CCc1nn2c(nnc3c(=O)n(-c4cc(OC)ccc4OC)ccc32)c1-c1ccc(OC)cc1 12408185 QSRPZQWJPNHEBK-UHFFFAOYSA-N 457.490 3.684 0 40 JHAB O=C(COc1ccc2cc(Br)ccc2c1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 12593194 VYQXNECOCUASOR-LJQANCHMSA-N 466.397 3.939 0 40 JHAB CCn1c(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)nnc1-c1ccco1 12621853 RQBXVJAJAZASHB-UHFFFAOYSA-N 465.535 3.836 0 40 JHAB O=C(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cc(Cl)ccc1Cl 12770713 OKSHRJUIDPVJPI-UHFFFAOYSA-N 490.796 3.800 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 12779221 AUCDDAQJSJLFKL-UHFFFAOYSA-N 453.417 3.955 0 40 JHAB Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc21 12810489 KLNJZQSGTNYSSL-UHFFFAOYSA-N 499.539 3.506 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 12852691 FTWJLBMLSYGAJU-UHFFFAOYSA-N 455.511 3.646 0 40 JHAB C[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12865761 HSXYNNCNVKVASQ-VZAVBHJOSA-N 456.546 3.786 0 40 JHAB biogenic O=C(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1ccc(F)c(F)c1 12912112 SKEJYFDFWJXBKR-FQEVSTJZSA-N 482.512 3.604 0 40 JHAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 12988550 HQCOVXLDCMYNNH-KBMIEXCESA-N 483.952 3.632 0 40 JHAB C[C@H]1CCCC[C@H]1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 13011688 IEJGACWLYGAHGN-GBXCKJPGSA-N 455.624 3.502 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)cc1 13083575 ZLOKBPDYZMFASJ-QGZVFWFLSA-N 478.940 3.657 0 40 JHAB CCn1cc(C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@@H]2CCCO2)c(=O)c2ccc(C)nc21 13149868 OYQRPIKNEKWPLF-FQEVSTJZSA-N 476.577 3.602 0 40 JHAB COc1cccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)c1OC 13567509 FKXSZIZZKCPBFM-INIZCTEOSA-N 455.511 3.703 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccncc4)nc3c2[C@H]1c1ccc(OC)c(OC)c1 13573044 FMJSOGDQDNPMPJ-FQEVSTJZSA-N 473.489 3.565 0 40 JHAB Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12 13628889 PFZBSFDTDGIKCB-UHFFFAOYSA-N 450.502 3.583 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)c1 14083521 QOVVAUXBVUUSJC-QGZVFWFLSA-N 464.543 3.827 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@](O)(c2ccc(C)o2)C(F)(F)F)ccc1C 14241851 ARRHEMQKTZLFAR-IBGZPJMESA-N 462.490 3.706 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 14302634 HIYSWXHAZNPXJX-SFHVURJKSA-N 482.558 3.539 0 40 JHAB O=C1CCC(C(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)=NN1 14360038 OXAYHTWLMYLQLI-KRWDZBQOSA-N 453.804 3.848 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1ccc(-c3ccc(Br)cc3)o1)C2=O 15543976 CJISCRTYOPYRBY-FPTDNZKUSA-N 474.355 3.826 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 16012701 XVBHHPXFIUJNLJ-RJESQKRESA-N 489.934 3.955 0 40 JHAB O=c1nc2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2nc1Cc1ccccc1 16734753 IHSGHHSPLGYAIJ-MOSHPQCFSA-N 492.354 3.672 0 40 JHAB COc1ccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5ccco5)nn34)c(C)o2)c(OC)c1 16844142 GRNPXDDOSADDCW-UHFFFAOYSA-N 465.491 3.951 0 40 JHAB Cc1cc(NC(=O)Cc2ccccc2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135715 QZDGRRFYRQFDJK-UHFFFAOYSA-N 453.506 3.813 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2)C1 17244875 OHPMSGLWSXJUPG-GASCZTMLSA-N 487.603 3.986 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1 17590550 DNBNPRVFTXJWTD-UHFFFAOYSA-N 469.592 3.864 0 40 JHAB CC(=O)Oc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1 20577712 HQZOACHXQNFPPR-KRWDZBQOSA-N 450.520 3.853 0 40 JHAB COc1ccc([C@@H](CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)N2CCOCC2)cc1OC 22096036 BRHNVOSWBKUFBX-HXUWFJFHSA-N 462.974 3.704 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 22231277 BKJFGOZWSLPTGW-UHFFFAOYSA-N 497.592 3.520 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(CN3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)cs2)cc1 23967719 MJCKTBYGYARWCQ-UHFFFAOYSA-N 498.674 3.838 0 40 JHAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1 24161460 HSKZJMYJMYOOPB-UHFFFAOYSA-N 493.006 3.792 0 40 JHAB CN(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)S(=O)(=O)c1cccs1 26113979 OZAQNNKVLNNVGH-UHFFFAOYSA-N 459.568 3.675 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)N1N=C(c2ccco2)C[C@H]1c1cccs1 29990726 DHOYLBLRFDWFTJ-HNNXBMFYSA-N 456.578 3.907 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)c2)cc1 30849273 HEGTUUJISFYSSA-UHFFFAOYSA-N 484.965 3.892 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN([C@@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)cc2c1OCCO2 31536158 DUDXIPLUMJCMHY-AIADIJKESA-N 490.560 3.743 0 40 JHAB Cc1noc(C)c1CSc1ncccc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 32769407 LKDXOQMWCMVQSP-UHFFFAOYSA-N 454.527 3.716 0 40 JHAB Cc1cccc(CN2CCN(C(=O)c3csc(S(=O)(=O)N4CCc5ccccc5C4)c3)CC2)c1 32865808 BRXMJUKBXYOAGS-UHFFFAOYSA-N 495.670 3.762 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 33389255 WEROJFKUIJPJGT-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(OC)c1 35103955 CEQJUGLVYLPQCI-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB COc1cc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@](C)(O)CC(=O)[C@@H]2C(=O)Nc2ccccc2)ccc1O 36556614 BTFGJIULZXAVOG-CDILPITASA-N 488.540 3.718 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)N(Cc2ccco2)CC(F)(F)F)cc1 49580927 ZBSQBRDHXFXMRD-MRXNPFEDSA-N 475.533 3.552 0 40 JHAB CCOC(=O)c1sc(NC(=O)N2CCC(CN3C[C@H](C)O[C@H](C)C3)CC2)c(C(=O)OCC)c1C 62613781 XBFZVKAPOKCLJP-IYBDPMFKSA-N 495.642 3.763 0 40 JHAB CCc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 64986243 WPOTUXCYOIJPMK-HSZRJFAPSA-N 452.532 3.853 0 40 JHAB Cc1cc2nn(CC(=O)NCc3ccccc3Cl)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226415 PZVIWZQNCUOLKZ-UHFFFAOYSA-N 475.858 3.855 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(CN4CCC[C@H](C(N)=O)C4)cc3)CCCC2)c1 68832115 ODWMHEUFTIWJHD-QFIPXVFZSA-N 497.661 3.726 0 40 JHAB O[C@@H](COCc1ccc2c(c1)OCO2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 96682220 GQDPBEWQFUINBJ-RUZDIDTESA-N 460.574 3.700 0 40 JHAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 96887444 AEHCVKJUNCYBFV-ZDUSSCGKSA-N 461.448 3.728 0 40 JHAB O=C1S/C(=C/c2ccccc2)C(=O)N1CCNC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1 96936581 COULGLRSLSNAIZ-LVZFUZTISA-N 484.599 3.626 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 100399165 LSDWGDVBOLDZNJ-GAYMAQTPSA-N 488.540 3.745 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=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 100750114 SAFRFCRTMLGLLB-URCARCOWSA-N 455.510 3.901 0 40 JHAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31 100922722 FLRWDHRYZCZMLF-GOKFXCSCSA-N 479.558 3.648 0 40 JHAB O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 102085126 XGJFWKHFKGYKQH-IBEPOWJWSA-N 455.938 3.679 0 40 JHAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218216790 NYGLKNUWDMPYNP-LQWHRVPQSA-N 481.412 3.611 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222691916 RUFJCRGXUSWDJN-FQEVSTJZSA-N 487.666 3.655 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222946984 BRCJDISOAARKFJ-XMMPIXPASA-N 497.592 3.574 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 223040467 HMWDWJJNZUFZFZ-IRXDYDNUSA-N 470.380 3.640 0 40 JHAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1Cl 223132060 QWJAFPNBPNCOMG-GOTSBHOMSA-N 486.016 3.970 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1Cl 223192017 NCYHMZYUXPGGDE-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1C 223912706 WRQBCRYSJJEDEO-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224026285 VBQMFZDIWPXIIX-VWLOTQADSA-N 480.586 3.763 0 40 JHAB Cc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1N1CCCC1=O 224591060 LCKNBVFEPUVYSH-UHFFFAOYSA-N 491.982 3.680 0 40 JHAB CCc1ccc([C@H](C)NC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1 224833311 ICLMQTPNEIHETE-AWEZNQCLSA-N 454.976 3.563 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225569625 YDANNUCGKHFWDN-KRWDZBQOSA-N 469.969 3.658 0 40 JHAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@@H]1C)S(=O)(=O)c1ccc(OC)c(C)c1 226070264 RYXRMTIILRMNRU-HNNXBMFYSA-N 481.412 3.755 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 226401407 PSVROQUSGWSVJL-FGZZBPHYSA-N 458.358 3.611 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)n1 257294913 QWFSVWPHHKDCLD-HXUWFJFHSA-N 469.545 3.552 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccc(F)cc2)cc1 408547312 IHWVXLDMMZURAN-UHFFFAOYSA-N 456.495 3.871 0 40 JHAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)N1CCOCC1 408601300 FGIYSGDFSQUOLJ-LJQANCHMSA-N 482.558 3.906 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 408605785 KANHMQJCAYXMOY-UHFFFAOYSA-N 470.503 3.544 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1C 408662822 NRNLKWMMMSTXSM-QHCPKHFHSA-N 456.498 3.693 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC 408703927 WDDQTLOAGUYAIX-QGZVFWFLSA-N 473.595 3.650 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccccc2)cc1OC 409166015 BZLRDBQIBYTQMA-UHFFFAOYSA-N 490.603 3.542 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(O)c2)C1=O)Nc1ccc(I)cc1 409331801 NYMMYYAJYDNANR-OQLLNIDSSA-N 480.283 3.672 0 40 JHAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCn1cccn1 585270118 CBPLQUDFHZUWQV-UHFFFAOYSA-N 455.530 3.516 0 40 JHAB CC(=O)N1CCCc2cc(NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)ccc21 589726832 MDOOLRSMTJWELE-MRXNPFEDSA-N 490.560 3.832 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3ccccc3)CCO2)C1=O 643555623 CQWLLOMXMFRNBD-MUUNZHRXSA-N 464.606 3.871 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccccc3OC)CCO2)C1=O 643556238 IAUDQBBKGXCOBG-HHHXNRCGSA-N 466.578 3.560 0 40 JHAB C[C@H]1CN(C(=O)c2ccc(Br)o2)[C@@H](C)CN1C(=O)c1ccc(Br)o1 670525 ZDQKEURVWLLYRX-UWVGGRQHSA-N 460.122 3.773 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(F)cc2)cc1 780820 PXGSAUCYUBYCGL-UHFFFAOYSA-N 470.522 3.735 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(Cl)cc1Cl 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464.478 3.922 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12 9381403 MKEOPWMOOSHWHU-UHFFFAOYSA-N 477.498 3.913 0 40 JHAB COc1cccc(CN(C)C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1OC 9468772 DJAYFCHIIXYGEC-UHFFFAOYSA-N 472.538 3.845 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(COc2ccccc2Cl)n1C1CC1 9536058 PTJPBNDPUKWCCX-UHFFFAOYSA-N 490.994 3.782 0 40 JHAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1 9730139 PEGTXDZQBIPNRZ-UHFFFAOYSA-N 460.519 3.654 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1 9883193 RXJBKYOZQNFGQO-UHFFFAOYSA-N 499.618 3.537 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 10295677 AWYHAJJZSRIHBW-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB O=C1N(CN2CCN(c3ccccc3F)CC2)c2ccccc2C12O[C@H]1CCCCC[C@H]1O2 12377344 BNRSQQBPZNBOSB-MAOIWGCQSA-N 451.542 3.853 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N(C)C)cc1 12557024 XRAOHCJZJZKLLD-XMMPIXPASA-N 467.591 3.837 0 40 JHAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 12687344 LIRJXXNACOAWNR-FQRUVTKNSA-N 473.554 3.998 0 40 JHAB CN(CC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1)S(=O)(=O)c1cccs1 12793072 ZQKWCVOPGCIDQR-FQEVSTJZSA-N 466.531 3.876 0 40 JHAB CCS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 12849905 QOUDSWZNCKFOOE-UHFFFAOYSA-N 458.561 3.558 0 40 JHAB O=C(c1csc2c1CCCC2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12938349 ZQCKPRYYRWVBLF-UHFFFAOYSA-N 458.527 3.792 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2)cc1 12995693 CSYUEUKNKONILB-KRWDZBQOSA-N 482.558 3.783 0 40 JHAB CCOc1ccc(C(=O)N[C@H](C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)C(C)C)cc1 13040773 GUTHTGZDNRXUHV-QHCPKHFHSA-N 458.002 3.838 0 40 JHAB CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3Cl)CC2)c(C(=O)OCC)c1C 13056018 AJSHSHMBBZFQBZ-UHFFFAOYSA-N 494.013 3.824 0 40 JHAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13150829 VNLJEUPLKUXSCE-RUZDIDTESA-N 491.544 3.947 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)c1 13452805 CLRVCKLHKGYLEH-UHFFFAOYSA-N 469.586 3.629 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](CC(C)C)N2CCN(c3ccccc3)CC2)cc1OC 13505576 JHXOWDTUGCPNKU-QHCPKHFHSA-N 464.614 3.842 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1F 13506713 RHQZQQASIYOARA-HSZRJFAPSA-N 467.497 3.883 0 40 JHAB COc1cccc(C(=O)[C@H]2C(c3cc(OC)ccc3OC)=NO[C@]23C(=O)Nc2ccccc23)c1 13592836 DWNJPNCWJZPCAM-GJZUVCINSA-N 458.470 3.793 0 40 JHAB Cc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 13624626 ZURKVKIXJVAXNC-QGZVFWFLSA-N 463.511 3.792 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1 13856885 VYJVABATGHLSAZ-PUBYQZPFSA-N 470.525 3.573 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)cc1S(=O)(=O)N1CCCC1 14245940 TXELBBRHZZMFPU-OAQYLSRUSA-N 492.041 3.700 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1C1CCCCC1 16020257 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BEUGYOPPHGREKR-HSZRJFAPSA-N 498.601 3.939 0 40 JHAB CCc1ccc([C@@H](CNC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)N(C)C)cc1 22684186 KGMBYLZGVMAUII-HXUWFJFHSA-N 452.555 3.668 0 40 JHAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccc(-c2ccccc2)cc1 22792299 GVKFPOSVASIHKH-NRFANRHFSA-N 474.580 3.926 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(Cc2cccc(C)c2)CC1 22925648 QZRFGCGRMBAVSS-UHFFFAOYSA-N 453.612 3.663 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 22968228 WNBPQCDZUBARBS-UHFFFAOYSA-N 494.430 3.943 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(OCC)c(OC)c2)CC1 24715885 YYIMFXMEVDDYMK-QFIPXVFZSA-N 460.958 3.810 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCOCC3)nn1-c1ccc(Br)cc1)C2 32072872 RCILBRPQRGFHHB-UHFFFAOYSA-N 484.350 3.696 0 40 JHAB CCOc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1 33013246 BOZSGJBVSAAPSF-UHFFFAOYSA-N 458.474 3.919 0 40 JHAB COc1ccc(CN2CCc3nc(SCC(=O)Nc4ccc(C(C)=O)cc4)nc(O)c3C2)cc1 33028776 PAGHUONDVCIGIP-UHFFFAOYSA-N 478.574 3.683 0 40 JHAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)n3c2)cc1 35527667 JXVVGAXWCJBVDX-UHFFFAOYSA-N 459.506 3.519 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)c(Cl)c2)cc1 38556560 OXENYDIPTSZTFU-UHFFFAOYSA-N 475.954 3.630 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)c(OC)c1 40150114 XMSNLMWWPXEMBZ-HXUWFJFHSA-N 488.588 3.935 0 40 JHAB Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(Cl)c5)sc4n3)CC2)cc1 41085832 DBOKDZUNTAYSKC-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2)CC1 57058686 CFXAIRTYBMCRCP-OAHLLOKOSA-N 456.493 3.772 0 40 JHAB O=S1(=O)N=C(Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c2ccccc21 57251161 GHGNKNDHVQBJBF-UHFFFAOYSA-N 450.539 3.709 0 40 JHAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4C)cc3)CC2)cc1 57317200 SYGYFMORVJARPU-UHFFFAOYSA-N 459.546 3.984 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414953 QYQDGEBFKCGBRO-QHCPKHFHSA-N 468.985 3.560 0 40 JHAB O=C1CC2(CCCCC2)Oc2cc(OCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)ccc21 58027163 FWWUYHAPAQQECY-IBGZPJMESA-N 475.607 3.692 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H](C)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)c1 58201281 YVFCABSIFNNPQK-MRXNPFEDSA-N 460.962 3.924 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 59489581 AUUYWQQWEOYDAK-UHFFFAOYSA-N 470.605 3.886 0 40 JHAB CCc1ccc(C(=O)NC2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)CC2)cc1 67244997 XMIOFORZSNVDBZ-LJQANCHMSA-N 453.970 3.676 0 40 JHAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCOc3ccccc3OC)c3ccccc32)c(OC)c1 68713397 CMZUOGUMCIMTRC-MHZLTWQESA-N 477.513 3.599 0 40 JHAB O=C(c1ccccc1I)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 71849440 KERAHYUFQMXXSE-CQSZACIVSA-N 450.324 3.629 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)NC3CCN(Cc4ccccn4)CC3)cc2)c1 72271229 FLLAYSXIOYQTPP-UHFFFAOYSA-N 474.561 3.502 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@](CNC(=O)C(F)(F)F)(COCCOCc2ccccc2)C1 91302558 UOBIPJFJNMAAPI-JOCHJYFZSA-N 474.520 3.916 0 40 JHAB in-vitro O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccncc2)C(=O)N1c1ccc(Br)cc1 102730171 VHGXZBAMWQAXLX-SLFFLAALSA-N 450.292 3.895 0 40 JHAB O=C1[C@H](C(Cl)(Cl)Cl)O[C@H](C(Cl)(Cl)Cl)N1[C@H](O)C(Cl)(Cl)Cl 104158484 GBGLACKAEBTYTD-OJAUOUCASA-N 469.190 3.969 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1cccc(C)c1 108991905 JJJGAOYUZLOFQE-INIZCTEOSA-N 481.578 3.615 0 40 JHAB CCCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1 222909971 IQFPLKDZOLAUNS-UHFFFAOYSA-N 477.018 3.598 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222977286 WNDHLNKGWWBFSJ-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223360121 WUSWRYRUTAWXFZ-FQEVSTJZSA-N 469.365 3.943 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224168929 RDGILODXINYNAX-XMMPIXPASA-N 499.677 3.936 0 40 JHAB COc1ccc(CNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1OC 224327843 JUZWEGDYTVTCOE-UHFFFAOYSA-N 478.636 3.920 0 40 JHAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224624229 JHJWPGZUTNMSQO-HSZRJFAPSA-N 487.666 3.562 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccc(C)cc2)cc1 225031150 NAKBHPZJDKJZJK-UHFFFAOYSA-N 497.598 3.751 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225107705 MNWAGEPZYOAXEV-FGZHOGPDSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225211316 LMJOEHPCGYGTQL-VXNXHJTFSA-N 497.611 3.723 0 40 JHAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532791 VFIFIMQDPFVOON-FQEVSTJZSA-N 495.576 3.795 0 40 JHAB COc1ccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1OC 225716464 RTIAPUTXIPVXHU-UHFFFAOYSA-N 450.582 3.572 0 40 JHAB CCn1nc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)cc1C 257278122 OAXKDTCNIQUSPA-CVDCTZTESA-N 456.562 3.663 0 40 JHAB O=C(c1nc([C@@H]2CCCN2C(=O)c2ccccc2)n2ccccc12)N1CCN(c2ccncc2)CC1 306129674 IJGCCFQPSDPSRL-DEOSSOPVSA-N 480.572 3.669 0 40 JHAB CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Br)ccc21 408575945 LTMJBEHTZPQBTO-UHFFFAOYSA-N 484.137 3.779 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 408636013 ORHYRDHMSNUIOH-UHFFFAOYSA-N 492.903 3.706 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]21 408645141 HLPUUGHJBDOOQK-IBZMOEQTSA-N 454.885 3.916 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c(C)c1 408649760 AGGMJTGMAIHBCS-YUXAGFNASA-N 458.514 3.718 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCC(C)CC1 408703720 XSRCFXRHAHRSPA-UHFFFAOYSA-N 473.595 3.506 0 40 JHAB CCOC(=O)C(Sc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2s1)C(=O)OCC 408751214 XTPVLUSWVLEHHJ-KBPBESRZSA-N 494.591 3.713 0 40 JHAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)c(C)c1 409016880 ARZIMQRAHSQXLR-FYJGNVAPSA-N 473.485 3.881 0 40 JHAB CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409037693 YHZNFTUHRMTUNU-FGGAIWKESA-N 482.989 3.850 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccccc1 409145865 SEQQVUYMYMAWBZ-SFHVURJKSA-N 451.548 3.582 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 409215432 YQWLOVVOZCRCBN-UHFFFAOYSA-N 457.987 3.792 0 40 JHAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409349692 RDFGICYKCFZWAB-UHFFFAOYSA-N 495.605 3.832 0 40 JHAB NC(=O)[C@H]1CCCN(Cc2ccc(NC(=O)c3cc4c(C(F)(F)F)cc(O)nc4o3)cc2)C1 590708465 ANMGFYMWRUUEEC-ZDUSSCGKSA-N 462.428 3.502 0 40 JHAB Cc1noc(C)c1C(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559329 GAWQRAKQBOYKRI-QFIPXVFZSA-N 498.624 3.696 0 40 JHAB Cc1cc(OC[C@]2(O)CCCN(C(=O)CCN(C)Cc3ccccn3)CC2)cc(C)c1Cl 2037912498 LXZHTJHFDSDIST-VWLOTQADSA-N 460.018 3.996 0 40 JHAB Cc1nccn1CCCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1 2037942954 ROOWFXAJHQDWMH-UIOOFZCWSA-N 486.012 3.691 0 40 JHAB C[C@@H](NS(C)(=O)=O)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 702151 OWUWXAMHFWZAIO-LLVKDONJSA-N 450.351 3.535 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCC2)c1 913823 IILSZIFJDPOOCJ-UHFFFAOYSA-N 454.548 3.757 0 40 JHAB CC(C)n1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 932555 KUZKGCITPXAQEY-UHFFFAOYSA-N 489.601 3.570 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccnc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1339416 BAQPUVLZXYDTOC-MHZLTWQESA-N 494.555 3.548 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4)CC3)cc2c1 1382344 QYBVJENMTLTJIE-SANMLTNESA-N 495.587 3.630 0 40 JHAB O=C1C(Cl)=C(Cl)C(=O)N1c1cccc2c(N3C(=O)C(Cl)=C(Cl)C3=O)cccc12 1695765 JMFQJTDMZFSYSS-UHFFFAOYSA-N 456.068 3.965 0 40 JHAB O=C(NC1CCCCCCC1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 2689067 VOPDNXIZBQSRRY-MSOLQXFVSA-N 456.033 3.863 0 40 JHAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557221 QVDMKPWXGBMZQP-UHFFFAOYSA-N 492.597 3.513 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccccc2Br)s1 8588106 GAQGVOZVNQNOSI-LLVKDONJSA-N 479.381 3.693 0 40 JHAB CCc1cccc(-n2c(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nnc2N2CCOCC2)c1 8721504 FWDMCVDKTVKIHD-INIZCTEOSA-N 462.579 3.756 0 40 JHAB COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)N1CCCCC1 8749175 AKICOSMMPTUSMX-UHFFFAOYSA-N 480.970 3.937 0 40 JHAB CN(c1ccc(OCC(=O)NCc2ccccc2CN2CCCC2)cc1)S(=O)(=O)c1cccs1 9054626 VIXLYZPVCUJWJV-UHFFFAOYSA-N 499.658 3.864 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9056393 NIYDCYKIMYLTJG-IBGZPJMESA-N 482.558 3.906 0 40 JHAB CCCCOCCCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9127327 NUCZXTYXCKKRDT-UHFFFAOYSA-N 494.057 3.788 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3OC)CC2=O)cc1 9234715 WXSKMRBXCQEYOF-IBGZPJMESA-N 473.529 3.625 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C 9306247 WGWOWYDDUDZVJN-AWEZNQCLSA-N 457.531 3.575 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccccc1-c1ccccc1 9315022 DCZOIWXZYBHFHX-OAQYLSRUSA-N 467.591 3.564 0 40 JHAB CCOc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1 9382249 FHEWRXOVVVSJPM-QHCPKHFHSA-N 499.614 3.997 0 40 JHAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9417750 KBBXTUGVVRETPP-AZUAARDMSA-N 469.632 3.696 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3nnc(-c4ccccc4)o3)ccc2Cl)C[C@H](C)O1 9437169 IUOIDJOUJQSKIX-GJZGRUSLSA-N 491.953 3.545 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9469149 YZEDTTHSSFBCSZ-AREMUKBSSA-N 499.567 3.688 0 40 JHAB O=C1CN(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)c2ccccc2N1 9469417 OMQIUCYXZQANLP-UHFFFAOYSA-N 497.024 3.984 0 40 JHAB Cc1ccc(C)c(N2C(=O)N(Cc3ccc(Br)cc3F)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 10272800 WZMBQDKUTLLJCY-MOPGFXCFSA-N 467.360 3.813 0 40 JHAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1 10325879 FNWDQDFBAJFECK-MRXNPFEDSA-N 450.516 3.865 0 40 JHAB Cc1cc(NC(=O)CSc2nccn2-c2ccccc2C(C)C)n([C@@H]2CCS(=O)(=O)C2)n1 10380424 SREAJZUMQDBUDZ-QGZVFWFLSA-N 473.624 3.591 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC(F)F)cc3)CC2)c(C)c1 11506045 OTGXEWHZWXVEGP-UHFFFAOYSA-N 466.550 3.930 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(OC)cc3)cc2)cc1 11609234 HJLUYBNJYDROEP-MRXNPFEDSA-N 456.520 3.911 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2c(c1=O)S[C@H](C)C2 11726544 HIDWKTFQLIKAIG-SNVBAGLBSA-N 460.408 3.964 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 12481035 ZBHWZXLEQOJBIU-MRXNPFEDSA-N 484.963 3.609 0 40 JHAB CC1=C(C(=O)N(C)C)[C@@H](c2ccc(OC(F)F)cc2)NC(=S)N1c1ccc2c(c1)OCCO2 12554387 CHQUYQSHVHFRED-HXUWFJFHSA-N 475.517 3.857 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc(Br)cc2Cl)c(=O)n(-c2ccccc2)n1C 12630513 DQQUNNOJHXILNJ-UHFFFAOYSA-N 456.749 3.701 0 40 JHAB CCCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2ccc(C(F)(F)F)cc21 12689414 KKDRGBBFOZMYDD-UHFFFAOYSA-N 483.516 3.843 0 40 JHAB CCOc1cc2c(cc1CNCc1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1)O[C@@H](C)C2 12690762 KAAXIMSLPKXLMR-ROUUACIJSA-N 456.583 3.953 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(-c2nnc3n2CCCCCC3)cc1 12798595 MWEJWFKPNFVGDY-UHFFFAOYSA-N 467.595 3.873 0 40 JHAB O=C(Nc1nc2c(F)cc(F)cc2s1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 12849983 SFRODSXKMDHRJQ-NSHDSACASA-N 455.483 3.753 0 40 JHAB CCOc1ccc(NC(=O)/C=C/c2cccc(OC)c2OC)cc1S(=O)(=O)N1CCCCC1 13014301 FWXMSNYQBISZFN-SDNWHVSQSA-N 474.579 3.929 0 40 JHAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc2nc(N3CCOCC3)sc2c1 13128203 PSBNNQHNYSNTNQ-UHFFFAOYSA-N 453.499 3.893 0 40 JHAB O=S(=O)(c1cccc(CN2CCc3sccc3[C@H]2c2ccccc2)c1)N1CCOCC1 13163877 DCFKYKTYLLJASW-XMMPIXPASA-N 454.617 3.917 0 40 JHAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13505763 DEUPEPRAHGBHGH-RUZDIDTESA-N 484.597 3.539 0 40 JHAB COCCN1CCN(c2cc(-c3ccccc3)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1 13562770 NTFDSCRXYZFFLZ-UHFFFAOYSA-N 473.577 3.849 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 14233193 HUTBNRTYEDZIDG-KRWDZBQOSA-N 472.394 3.594 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)c3cn(C)c4ccccc34)n2C)S(C)(=O)=O)cc1 15019683 PUKZZWMJHJWIFO-UHFFFAOYSA-N 483.619 3.556 0 40 JHAB COc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 15880252 SXNABMBLOYOYQS-UHFFFAOYSA-N 471.604 3.513 0 40 JHAB Cc1ccc(-c2ccsc2C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1 16130454 GPGDCZHEFITNDB-UHFFFAOYSA-N 463.602 3.916 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)ccc1C 16813940 NGCGRNICSKLMPF-QFIPXVFZSA-N 485.562 3.859 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N[C@H](C)c1cccc(Br)c1 20021834 GCIQQZNSGRZULU-MRXNPFEDSA-N 481.412 3.798 0 40 JHAB CC(C)Oc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20307989 XRQVSXRVHPBJET-XMMPIXPASA-N 462.546 3.848 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1F 20484246 YROODTZFKVZERQ-UHFFFAOYSA-N 494.441 3.795 0 40 JHAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 21786258 WWBUKOQKNWCWGH-SFHVURJKSA-N 488.949 3.596 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853827 XPZBEQCREOTUIF-OAHLLOKOSA-N 454.383 3.652 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N(Cc1c(F)cccc1Cl)C1CC1 22897855 NBIJDGORDRJYBM-QGZVFWFLSA-N 466.962 3.741 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)c1 23060331 OWIMXRODPCYCQU-UHFFFAOYSA-N 476.624 3.724 0 40 JHAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1 23983407 UOOOSNNESSHUJR-VWLOTQADSA-N 453.546 3.738 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCN(Cc3ccncc3)CC2)cc1OC 25157296 WNYXSGMGSBLBQX-UHFFFAOYSA-N 483.572 3.910 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1C 28209934 PNMSEYSZGAQCRY-MRXNPFEDSA-N 457.335 3.629 0 40 JHAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(CN2CCOCC2)cc1 29072827 KRLDSRISJLPNQG-HXUWFJFHSA-N 479.524 3.657 0 40 JHAB COc1ccc2c(CC(=O)N3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)coc2c1 30063148 CLFZQOVHRGZINM-UHFFFAOYSA-N 454.548 3.748 0 40 JHAB O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 31336698 AOFVOJNERFIUMZ-HXUWFJFHSA-N 484.508 3.775 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C(C)(C)CC)cc1 32745090 QLHBLUCJKZINMW-UHFFFAOYSA-N 490.622 3.811 0 40 JHAB COc1ccccc1NC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O 32947245 NTFUYVZDKPDSOX-OLZOCXBDSA-N 492.395 3.668 0 40 JHAB CCc1ccc([C@H](C)NC(=O)CSc2nnc(Cc3ccc(Br)cc3)n2N)cc1 32957290 NOFCHKZJSZOJRI-AWEZNQCLSA-N 474.428 3.877 0 40 JHAB Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325567 HJQZEHUWKLTEBJ-HXUWFJFHSA-N 462.575 3.672 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2CC)c1 33797905 LBYFYOOMGQEXCI-UHFFFAOYSA-N 481.578 3.526 0 40 JHAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CC=C(c2ccccc2)CC1 34860342 FKQTZYPGQUIDAD-UHFFFAOYSA-N 468.351 3.548 0 40 JHAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)Cc2ccc(OC)cc2)n1C 35167366 PXONWJXJEDYVRJ-KRWDZBQOSA-N 481.622 3.845 0 40 JHAB COc1ccccc1CN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C2CCCC2)CC1 35290727 BIKKCHFXXIKVBX-SANMLTNESA-N 492.624 3.721 0 40 JHAB CCOc1ccc(-n2c(N3CCOCC3)nc3cc(C(=O)NCCc4ccccc4)ccc3c2=O)cc1 38487147 KUTLEEWPRMHOFG-UHFFFAOYSA-N 498.583 3.594 0 40 JHAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)N3c4ccccc4SC[C@H]3c3ccccc3)cc21 40146676 PCJCIHKITJTTFO-FQEVSTJZSA-N 496.566 3.539 0 40 JHAB COC(=O)c1cc(-c2csc(NC(=O)c3cccc(NC(=O)c4cnoc4C)c3)n2)c[nH]1 40153063 CJIRBZVGXCYALE-UHFFFAOYSA-N 451.464 3.726 0 40 JHAB C[C@@H](c1ccc(Cl)cc1)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1 40155730 CBULTXPLSSSSSB-KRWDZBQOSA-N 478.014 3.525 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1 57491902 SBLISROYAGASOD-UHFFFAOYSA-N 453.907 3.709 0 40 JHAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3cccc(C)c3C)CC2)cc1 57671723 NQKWJRUBZKASSB-DEOSSOPVSA-N 482.654 3.549 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67205028 JAZPKIKUZSPOEL-JOCHJYFZSA-N 489.403 3.987 0 40 JHAB CCOC(=O)C1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)CC1 67207950 NPAVMCKTUKTPCN-UHFFFAOYSA-N 492.454 3.905 0 40 JHAB COc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1 67236598 NEJFRBVKQHKTDZ-HNNXBMFYSA-N 452.536 3.652 0 40 JHAB O=C(CNCCO)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 96012521 PWTDNACJLACDIM-XMMPIXPASA-N 471.586 3.860 0 40 JHAB CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 96113664 QPKJMQPFRFOBGM-PZJWPPBQSA-N 498.576 3.918 0 40 JHAB biogenic Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(O)cc6)coc5c43)ccc21 96221125 NFWGLLUIHYUSIK-GOSISDBHSA-N 468.465 3.797 0 40 JHAB biogenic C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116738665 LMJFJIDLEAWOQJ-AWEZNQCLSA-N 457.477 3.783 0 40 JHAB COc1ccc(C(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1S(=O)(=O)N1CCCC1 222906041 QVEFNUXQLLXLRT-UHFFFAOYSA-N 488.997 3.523 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 222926649 JRMOFYSKYWBTHH-DEOSSOPVSA-N 497.592 3.574 0 40 JHAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223171296 QWBGIAVFSAZSHP-DEOSSOPVSA-N 498.982 3.997 0 40 JHAB O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223359181 PZLOHGBGWHHQAU-GDLZYMKVSA-N 485.628 3.838 0 40 JHAB CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1 223416330 SOXMOOCWCHRTPC-DEOSSOPVSA-N 458.002 3.658 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(F)cc2)cc1 223418204 SNAWWGJHAIDORM-UHFFFAOYSA-N 466.600 3.822 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224729283 HVGLGCWYQICMEO-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)cc1OC 224733353 GAZZZOHSDBJWHL-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCC1 224778100 OLKMAVOFIMQPLL-UHFFFAOYSA-N 485.650 3.642 0 40 JHAB CCCc1ccc(OCCNC(=O)CCCN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1 224851592 IHHBAMAAUKCNRT-UHFFFAOYSA-N 460.596 3.583 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1OC 224852267 HBXDTCFOHQCPNC-ZHZULCJRSA-N 488.500 3.743 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224988341 JZYRERHVFFRUND-NHCUHLMSSA-N 495.645 3.938 0 40 JHAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)ccc1NS(C)(=O)=O 225415131 QJXAEIBXDKFACN-MOPGFXCFSA-N 460.606 3.700 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 226073073 ZMAFRDLMYMOLTJ-UHFFFAOYSA-N 481.412 3.517 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)CC2)c1C 408602083 CFYFNQOQOURUBL-UHFFFAOYSA-N 470.422 3.725 0 40 JHAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408617557 DCGHFSYJFFJIHL-UHFFFAOYSA-N 467.378 3.592 0 40 JHAB O=C(Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)N1CCN(c2ccccn2)CC1 409135826 RFHDSUGJRATPAU-UHFFFAOYSA-N 484.541 3.846 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409388067 BXECFYRNTKJNIE-CQSZACIVSA-N 471.362 3.819 0 40 JHAB Cc1c(C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)sc2nc3n(c(=O)c12)CCCCC3 508325853 LFBDUOOVLJKHEK-UHFFFAOYSA-N 485.654 3.729 0 40 JHAB CCOCCOc1ccc(CN(CCCO)C[C@H](O)Cn2c(C)c(C)c3ccccc32)cc1 585269861 NNMIIDJYYVLEOP-DEOSSOPVSA-N 454.611 3.919 0 40 JHAB Cc1oncc1C(=O)N1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585286851 ROTWCGJAAUOPRJ-SANMLTNESA-N 497.979 3.975 0 40 JHAB O=C(c1cc(F)cc(F)c1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575220 LGNAETYPJJGMPX-UHFFFAOYSA-N 472.532 3.885 0 40 JHAB O=C(c1cccnc1C(F)(F)F)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988572 WRIPPZNINDHIFI-NRFANRHFSA-N 451.420 3.668 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2CC)cc1 920663 NQTRDWUHGFPYED-XLIONFOSSA-N 493.699 3.783 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1 1368321 BRVWAJVUJNCOAL-KDURUIRLSA-N 450.626 3.849 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)c1 1785938 OQPGAHOZQIRESX-UHFFFAOYSA-N 494.504 3.885 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)c4cnn(C)c4C)cc3n2)cc1OC 2784201 FYZHAKXTTVCAAP-UHFFFAOYSA-N 474.443 3.751 0 40 JHAB CCc1ccc(N(Cc2ccnn2CC)C(=O)c2c(I)cnn2C)cc1 2786626 MYIXAUVSWYLWOG-UHFFFAOYSA-N 463.323 3.651 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)Nc1ncc(Cl)cc1Cl 3261034 VKWFZCPTQKQRSG-LJQANCHMSA-N 472.328 3.911 0 40 JHAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3275527 NLXQTRSFPJUZKD-HNNXBMFYSA-N 463.511 3.810 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)c1 3440086 SHQIYEVJRFFDMJ-UHFFFAOYSA-N 478.530 3.732 0 40 JHAB COc1ccc(-c2nnc(SCc3cc(=O)n4cc(C)ccc4n3)n2C[C@H]2CCCO2)cc1 3446604 OBTDVUMBEBECFV-HXUWFJFHSA-N 463.563 3.741 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1 6144573 MJGSXKDZNJPQEQ-MDWZMJQESA-N 452.488 3.877 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 8720576 BGWRDGPDTKZQFJ-UHFFFAOYSA-N 455.536 3.987 0 40 JHAB Cc1cc(C)n(CCCNC(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)n1 8724624 BPUWQMSAIWRYDG-UHFFFAOYSA-N 474.034 3.633 0 40 JHAB CC(C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@H](C(=O)O)c1ccccc1 8856389 OQXWBQJXLRLGSS-QHAWAJNXSA-N 466.538 3.796 0 40 JHAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3cc(CC)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8917643 CRTMUIFWVLICHP-FQEVSTJZSA-N 483.586 3.974 0 40 JHAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1 9144696 VMWIVCRGZZMZFG-LJQANCHMSA-N 484.449 3.813 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O 9168367 SYGNOQKMGPPBTG-SANMLTNESA-N 457.486 3.531 0 40 JHAB Nc1nc(COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)nc(Nc2ccccc2)n1 9223317 IVYZPTYGEABVSC-BQYQJAHWSA-N 453.886 3.769 0 40 JHAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 9578874 AUALOLNCNLROMD-SANMLTNESA-N 493.466 3.925 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1OC 9603162 VKEOSXBBFHETCT-UHFFFAOYSA-N 471.469 3.555 0 40 JHAB CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)nn1 9650555 XXVQCASGCKCDOK-UHFFFAOYSA-N 475.445 3.506 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 9667882 PJFKYZNDWKOFQL-UHFFFAOYSA-N 454.548 3.542 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl 10324061 WNHDBLKVHGCDQJ-OAHLLOKOSA-N 482.002 3.528 0 40 JHAB COc1cc(CCC2CCN(C(=O)CCn3cnc4sccc4c3=O)CC2)cc(OC)c1 11250857 KARAWNUAFSVPDR-UHFFFAOYSA-N 455.580 3.737 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 12694296 ZRWHBTONCAVWFY-YADARESESA-N 479.602 3.986 0 40 JHAB Cc1nn(CC(=O)N[C@@H](c2ccccc2)c2cccs2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12853860 UHOYFHCEQJWDIY-QHCPKHFHSA-N 498.630 3.881 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2c(C)cc(=O)n3nc(C)cc23)cc1OC 12869557 OGMJYMLVAOMZKW-IBGZPJMESA-N 491.573 3.569 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 13020491 AGMKCKYFGNRINN-GHTZIAJQSA-N 480.030 3.677 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13117246 TWKFLACYYBPVMA-UHFFFAOYSA-N 460.581 3.635 0 40 JHAB Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1Cc1ccccc1 13126798 RENNXZVQVVGSKQ-SFHVURJKSA-N 499.662 3.929 0 40 JHAB O=C(CCCSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 13149080 ZIKNAHBQAABMRZ-UHFFFAOYSA-N 455.001 3.872 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3OC)CC2)cc1 13504635 QRYWHTKTBLLFFX-SANMLTNESA-N 470.577 3.650 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 13504823 PODVPXWNSFDZND-VWLOTQADSA-N 458.541 3.781 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 13670360 MZWOZMSOHKBJAY-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 15398175 WPOWVSCRWNFHFM-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 15971754 PJTALRNXCZCXBX-SODQHWRNSA-N 490.563 3.952 0 40 JHAB Cc1cccc2c1NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 15972408 FTERLLSORKNUPR-CHCBTGSZSA-N 494.526 3.783 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)N(C)C)cc1 17913335 JDEJTRNXFOZARE-RUZDIDTESA-N 477.561 3.754 0 40 JHAB O=C(NCCN1CCOCC1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 19879065 CGYGURRWLLPSCZ-QLYXXIJNSA-N 471.557 3.698 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1OC 20016922 IBTWQSNXDKONIL-HNNXBMFYSA-N 487.405 3.728 0 40 JHAB COc1ccccc1CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 20038161 ICMWQSZOAWQNIA-HSZRJFAPSA-N 486.977 3.964 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl 20457640 MWYYGUAKXHEUOX-UHFFFAOYSA-N 465.380 3.587 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 20486994 ZFVAKEOLTBMGNT-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB Cc1ccc(CN(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 22511199 RAVDXWDLKOCVHY-XMMPIXPASA-N 450.560 3.918 0 40 JHAB O=C(COc1ccc(Br)cc1F)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 22926531 VEDHCEBNNHKXOT-UHFFFAOYSA-N 462.241 3.730 0 40 JHAB CCS(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 22997753 CBIXROLQXLTVSK-UHFFFAOYSA-N 491.610 3.598 0 40 JHAB Cn1ccnc1[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1 23774730 TUJIGHXPZUHLPN-JOCHJYFZSA-N 458.591 3.935 0 40 JHAB Cc1ccc(-c2c(C)sc3nc(CN4CCN(C(=O)Cc5nc(C)cs5)CC4)[nH]c(=O)c23)cc1 23968592 FDHHKBSVAOLJQQ-UHFFFAOYSA-N 493.658 3.920 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCc1ccccc1CN1CCOCC1 24528029 YUGYKMBCXQNSLF-UHFFFAOYSA-N 457.578 3.581 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)COc4ccccc4Cl)CC3)n2)cc1 24823093 AXADVBKBIMGFJE-UHFFFAOYSA-N 454.958 3.854 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccccc3)o2)NC(=O)N[C@@H]1c1ccc(C)o1 24839382 NYMYLRQFMIQFHM-JOCHJYFZSA-N 480.473 3.788 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)N1CCCCCC1 26120459 TVBLWKWUYYFFHN-UHFFFAOYSA-N 462.593 3.632 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2C)c1 28878768 HOUWMYVDOVPBQT-FQEVSTJZSA-N 452.532 3.674 0 40 JHAB 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O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9494474 DLYWBGCQOCOLQZ-HFJWLAOPSA-N 494.569 3.684 0 40 JHAB CCOc1cc2c(cc1CNC(=O)N(C)CC(=O)Nc1ccc(OCC)c(OCC)c1)O[C@@H](C)C2 9502300 XWVOKIDZRSFSCY-KRWDZBQOSA-N 485.581 3.986 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2OC)ccc1Cl 9592967 QEOYUWIUPZMYOO-UHFFFAOYSA-N 456.948 3.649 0 40 JHAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9599635 CIPZPPDBSOFFTC-UHFFFAOYSA-N 473.576 3.885 0 40 JHAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 9635309 YATJTKRBMFWJFD-UHFFFAOYSA-N 492.626 3.842 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)cc1OC 9640487 ZURLKXYJHFZYIO-UHFFFAOYSA-N 494.529 3.831 0 40 JHAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)NN1C(=O)NC2(CCCCC2)C1=O 9646113 AZRBSVPBZBXSHI-UHFFFAOYSA-N 485.566 3.875 0 40 JHAB COc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12 9713432 ZORSERJQRRHWIA-CQSZACIVSA-N 491.935 3.618 0 40 JHAB 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CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 12497461 CYEDKSCPCAGLAV-MSZDEVHKSA-N 478.545 3.882 0 40 JHAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ccc1Cl 12760923 OVAFTWWSALZZAE-UHFFFAOYSA-N 489.947 3.567 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C)C[C@H]3COc4ccccc4O3)c(=O)c12 12791775 MOFCJSDGDDRWLQ-SFHVURJKSA-N 461.543 3.732 0 40 JHAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 12793899 CVBIGGWCINZGMV-UHFFFAOYSA-N 472.607 3.524 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCC(=O)Nc1c(C)cccc1C 12854650 GPCOSDINFMUTQP-UHFFFAOYSA-N 469.538 3.920 0 40 JHAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 13098921 WGVOZBVLOJRQCR-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 13145678 ZIWAPWDESPDTHR-UNOMPAQXSA-N 471.560 3.532 0 40 JHAB CCC[C@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501054 BKYKGHNSVGDSOZ-JOCHJYFZSA-N 470.618 3.784 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc(C)cc2C)cc1 13501628 XXNCAIVUMWQCJQ-UHFFFAOYSA-N 480.590 3.837 0 40 JHAB Fc1ccc(N2CCN([C@@H](c3ccccc3F)c3nnnn3Cc3cccs3)CC2)cc1 13505345 VIMRMUVOSIDJTE-QFIPXVFZSA-N 452.534 3.973 0 40 JHAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507318 OLACMOOFUXMUEC-VWLOTQADSA-N 490.560 3.636 0 40 JHAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13508659 OAMCDLBQALUUNN-DEOSSOPVSA-N 477.590 3.647 0 40 JHAB COc1cc([C@@H]2CC(=O)N(c3ccc(Br)cc3)C3=C2C(=O)OC3)cc(OC)c1OC 13567537 VSMHAMPBGJTSBP-HNNXBMFYSA-N 474.307 3.806 0 40 JHAB CCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(OC)cc1 13610820 QJOHJHAFJAYSRB-UHFFFAOYSA-N 456.550 3.633 0 40 JHAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 13675377 PLQDVGBIGSSLMH-UHFFFAOYSA-N 450.004 3.528 0 40 JHAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccccc1 13749905 ABQRSHJMSVPZOF-PXLXIMEGSA-N 478.551 3.623 0 40 JHAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)N2CCN(C(=O)C3CC3)CC2)cs1 14121217 JCHDFKGPYBVUPH-BQYQJAHWSA-N 492.523 3.941 0 40 JHAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(C)=O)CC1 14271697 JZFLVGYFCFVQEG-UHFFFAOYSA-N 462.575 3.644 0 40 JHAB Cc1cc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2cc1C 14608244 RSQWQQQFQOVGDI-UHFFFAOYSA-N 471.550 3.650 0 40 JHAB COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC 14666990 QYGCXJWONIKMPO-UHFFFAOYSA-N 453.944 3.501 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 15608669 WLZYLZXIIHUSHR-SFHVURJKSA-N 457.596 3.950 0 40 JHAB COc1ccc(N2C[C@H](NC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2=O)cc1 16047639 ZWTAOZKPDIHBPJ-XMMPIXPASA-N 484.600 3.917 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1 16638985 ZYZSCUJTGSYYAH-UHFFFAOYSA-N 483.384 3.665 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 16682442 ZXVYOKWZUFDJEO-VOSMRYOYSA-N 480.611 3.529 0 40 JHAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cs2)cc1OC 16838904 ODQNVIIBBWDTJR-UHFFFAOYSA-N 461.565 3.570 0 40 JHAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccco2)CC1)C(=O)Nc1nc(-c2ccccc2)cs1 19482438 JHXBYFPVMXYFBH-OAHLLOKOSA-N 453.520 3.826 0 40 JHAB COc1cc(NC(=O)c2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc(OC)c1OC 19927941 ANAMUVJDFYJMHM-HNNXBMFYSA-N 474.579 3.814 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(F)cc2)cc1OC 20044938 WVTTWKCZMBYDFS-UHFFFAOYSA-N 464.559 3.829 0 40 JHAB Cc1ccc(CN(c2ccc(OCC(=O)NCCc3ccccc3)cc2)S(C)(=O)=O)cc1 22231539 GMSVMNKGFGDYOL-UHFFFAOYSA-N 452.576 3.699 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O)Nc1ccc2c(c1)OCO2 23126160 KRQQDBCKARTNEM-UHFFFAOYSA-N 450.838 3.586 0 40 JHAB C[C@@H](NC(=O)C(=O)NCc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181285 DOGQODOQZZWGFG-DVECYGJZSA-N 480.609 3.572 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 25054433 AHWBNTBFEXFYQY-UHFFFAOYSA-N 493.589 3.770 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 27016424 YLDKIYPIUTXDAX-QFIPXVFZSA-N 457.486 3.860 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccccc2)cc1OC 30858789 SAPNHZLXKVJUIJ-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB CCN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2Cc2cc(OC)c(OC)cc2-3)CC1 31810124 MUUWUUCJHBWFPL-UHFFFAOYSA-N 466.969 3.892 0 40 JHAB COc1cc(Br)c(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1OC 32860148 CFVZPTBFGBOSEP-CQSZACIVSA-N 476.371 3.662 0 40 JHAB Cc1ccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 32926336 MGTYKVLSEUQOFA-UHFFFAOYSA-N 499.825 3.777 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)NCc1ccc3c(c1)OCO3)CC2 35955657 OIEUYSMVQRCYDQ-RUZDIDTESA-N 466.559 3.758 0 40 JHAB COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccccc2)CC1 36370308 CSEFYVKZPKHWJA-CYFREDJKSA-N 471.648 3.987 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1nc(=O)c2ccccc2[nH]1 36447027 MBEODSHQTQBPDC-UHFFFAOYSA-N 460.921 3.878 0 40 JHAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 36447707 TUJLUNLVMPXCNG-UHFFFAOYSA-N 455.518 3.529 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1C 36811744 JOKMOSNXFCKCDX-FQEVSTJZSA-N 485.540 3.954 0 40 JHAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38772813 AJVCUOMALJFUFG-SFHVURJKSA-N 450.988 3.962 0 40 JHAB CCOc1ccc(CN(C)C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 39534976 SUOMFCIFQWDXMB-MUUNZHRXSA-N 471.557 3.734 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccccc1C 44846936 UBNWZUALKIHCEB-RUZDIDTESA-N 480.586 3.544 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1 57050756 LPYDABUSRGZHSF-UHFFFAOYSA-N 458.921 3.898 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCc1ccc(F)cc1F 67291678 IBUUEOSPIYWIHI-UHFFFAOYSA-N 474.508 3.566 0 40 JHAB CCCc1cc(NC(=O)CSc2nnnn2-c2ccccc2OCC)n(-c2ccccc2)n1 79211954 AODPFXFBUYNSQH-UHFFFAOYSA-N 463.567 3.930 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccccc1 205874912 IKBWXRVXENXGLH-KGENOOAVSA-N 452.532 3.933 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 222920435 DVNRMEAVVGSEGS-HNNXBMFYSA-N 450.988 3.871 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223043029 ISRSMOBXEPBJRP-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(OC)c(OC)c1 224034089 FWUPRBGVXUFNQY-INIZCTEOSA-N 476.580 3.546 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1 224740172 PJDBMAMOEPOKNU-NRFANRHFSA-N 485.650 3.627 0 40 JHAB CCCc1ccc(OCCNC(=O)CCCN(c2c(F)cccc2F)S(C)(=O)=O)cc1 224887547 QLZSPSAWBDMPHU-UHFFFAOYSA-N 454.539 3.659 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225139853 WBJXCYZBLAYIQW-UHFFFAOYSA-N 483.999 3.711 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225469333 ZNVWEJUUMROZKV-XMSQKQJNSA-N 494.057 3.828 0 40 JHAB O=C(NCCSCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225531192 RYOGQXFCLIFNOP-MRXNPFEDSA-N 471.019 3.929 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225589818 MIGMMXXYOPHNKX-LJQANCHMSA-N 491.629 3.657 0 40 JHAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCCSc1nc(-c2ccccc2)n[nH]1 225997949 XOJUGBPDMJNQNV-UHFFFAOYSA-N 499.662 3.704 0 40 JHAB CCc1nc2ccccc2n1CC(=O)N1CCC[C@H](Cc2cc(Nc3cc(C)n[nH]3)nc(C)n2)C1 257204482 AUULKUKJJWAMOH-LJQANCHMSA-N 472.597 3.954 0 40 JHAB CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)C[C@H]1Cc1cccc(F)c1 257232715 GMBLYAZXANSETP-XMMPIXPASA-N 464.581 3.956 0 40 JHAB CC1(C)Cc2cc(CN(CC(=O)O)C(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc2O1 257243522 IHJKECUVVQQZBP-UHFFFAOYSA-N 461.440 3.882 0 40 JHAB CNC(=O)c1cnn([C@H]2CCCN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)CC2)c1 257319499 VSVFVOKTPFBZTI-QFIPXVFZSA-N 450.514 3.828 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260976382 AMVBJIWBKAQULU-UXHICEINSA-N 491.629 3.541 0 40 JHAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 261002459 RYFONHDIRHSVIL-OAQYLSRUSA-N 487.666 3.873 0 40 JHAB CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@H](C)OC1(C)C 301054892 OPMOLWFENHTLNA-GMWOSMDTSA-N 480.561 3.986 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1 408555712 FSZZCQJCRBAPFW-IBGZPJMESA-N 454.548 3.896 0 40 JHAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 408622021 ABXAZVJJEWUASZ-UHFFFAOYSA-N 472.394 3.880 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1 408701278 VJHXBGWQXBURED-UHFFFAOYSA-N 480.586 3.559 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701328 WHFWIKVABXRLIW-SFHVURJKSA-N 474.579 3.645 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 409157036 UNEKYIRCKDJXCE-GOSISDBHSA-N 481.622 3.809 0 40 JHAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1ccc(F)cc1 409376572 ZPHFNIVEYYUTEZ-MRXNPFEDSA-N 461.291 3.742 0 40 JHAB CN(CCc1ccccc1)c1ncc(C(=O)N(CC(=O)O)Cc2ccccc2)c(CCCCCN)n1 585266782 HLDCSBVONHIRJD-UHFFFAOYSA-N 489.620 3.554 0 40 JHAB CC(=O)N1CCCCCCCN(C(=O)CCn2ccnc2C)Cc2ccc(CN3CCOCC3)cc21 643559916 SESSBKYBHLZNCZ-UHFFFAOYSA-N 495.668 3.760 0 40 JHAB Cc1ccccc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575262 NDUSPWIIGQPKOJ-UHFFFAOYSA-N 450.579 3.915 0 40 JHAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 1373353 YQPNYOSWAAWGMB-QHCPKHFHSA-N 458.566 3.513 0 40 JHAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374557 OLEXWGVJRVUUJW-HSZRJFAPSA-N 474.521 3.911 0 40 JHAB COC(=O)c1sc(NC(=O)CSc2ncnc3sc(C)c(C)c23)c(C(=O)OC)c1C 1772284 SHDFWYSKHZWRBV-UHFFFAOYSA-N 465.578 3.982 0 40 JHAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccccc2)c(C)c1 2655015 NYTKOWLPIJXHCS-UHFFFAOYSA-N 466.559 3.886 0 40 JHAB O=C(Nc1ccc(I)cc1)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O 3077451 WASCNEJCVQOYCE-UHFFFAOYSA-N 475.267 3.801 0 40 JHAB COc1cc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)c(C)c2)cc(OC)c1 3355241 DSPPMVCGACFKEQ-UHFFFAOYSA-N 458.536 3.743 0 40 JHAB CCOc1ccc(OCCOC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3523746 LZJYLBBIGLSKOD-UHFFFAOYSA-N 452.484 3.698 0 40 JHAB CC(=O)OCO[C@@H](c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O 3872816 UQODAZKXEREJLZ-HXUWFJFHSA-N 454.368 3.643 0 40 JHAB in-vitro COc1ccc(CC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccc(F)cc3)C2)cc1 4259083 DPYMJQGJUJWDIM-RBUKOAKNSA-N 490.535 3.828 0 40 JHAB biogenic,in-vitro O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12)c1ccc(C(F)(F)F)cc1 5433978 DCLBMZFLSGYQQX-VNTMZGSJSA-N 462.472 3.530 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1 6161752 RAVWBDBBZXAETN-UHFFFAOYSA-N 498.996 3.505 0 40 JHAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccccc2F)cc1 6239786 HICITUCHUGRHFT-UHFFFAOYSA-N 496.516 3.796 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 6409743 AUELGMAVLKMFHF-UHFFFAOYSA-N 466.515 3.607 0 40 JHAB CC(C)COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC(C)C)[C@@H]1c1ccc(Br)cc1 8438608 REAVNVMUGROIJN-URFJDIBFSA-N 483.399 3.887 0 40 JHAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccccc1C(=O)NC1CCCC1 8747647 VZPYIHQQKHWVQR-VWLOTQADSA-N 490.604 3.578 0 40 JHAB CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2s1 8750026 KONBZEBTKPAYEB-UHFFFAOYSA-N 459.593 3.620 0 40 JHAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)Cc1c(C)c2ccc(OC)cc2oc1=O 8764768 CXUPOMDCJUMDRZ-UHFFFAOYSA-N 450.447 3.568 0 40 JHAB biogenic O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C1CCN(C(=O)c2ccco2)CC1 9095586 SUSFLLJFSAPAPO-UHFFFAOYSA-N 493.585 3.912 0 40 JHAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)c1 9124435 SXYVLOHEMSYABA-UHFFFAOYSA-N 454.552 3.908 0 40 JHAB CN(C(=O)c1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1)c1ccccc1 9207742 OWBOWHQYAGQPAA-UHFFFAOYSA-N 454.490 3.831 0 40 JHAB COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccccc3Cl)n2C)cc1OC 9329107 ALTPRFZJLPWNAW-UHFFFAOYSA-N 460.943 3.642 0 40 JHAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1 9442820 XZJNWDYEVMLTAX-CYBMUJFWSA-N 451.549 3.699 0 40 JHAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccccc3Cl)C[C@@H]21 9497175 ILNZLMYBUYXYOJ-IBGZPJMESA-N 461.971 3.644 0 40 JHAB COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl 9546607 ABHMMZWHUYWPPX-NYHFZMIOSA-N 486.981 3.984 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2sccc2[C@@H]1c1ccccc1 9580803 LHWFVNBVVXJFEQ-QHCPKHFHSA-N 468.600 3.557 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9765393 CFVNUMMNWVWIJA-UHFFFAOYSA-N 493.585 3.973 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)nn3-c3ccc(C)cc3)n2C)cc1 9798893 HZMQAQTZVVJISV-UHFFFAOYSA-N 478.578 3.936 0 40 JHAB O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccc(Cl)c1Cl 9805906 VXGUSWMVSPWSIT-UHFFFAOYSA-N 456.757 3.951 0 40 JHAB CCC(=O)N(c1nnc(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)s1)C1CC1 9831856 VPFXLYNNBOAUII-UHFFFAOYSA-N 456.597 3.977 0 40 JHAB CCCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 9949095 MWBZUZKSAQXRDU-IBGZPJMESA-N 469.559 3.573 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)CCn3c(=O)oc4cc(Cl)ccc43)CC2)c(OC)c1 11918871 ICYGAPLMAGFFOK-UHFFFAOYSA-N 472.925 3.980 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1 12470583 NEHIJVCLEYUGQD-NRFANRHFSA-N 496.568 3.819 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487066 XMOUXZDGPQZYJR-VWLOTQADSA-N 471.513 3.689 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3cc(-c4cccs4)on3)o2)c1)N1CCOCC1 12582252 FDLSHIYZMWLOOZ-UHFFFAOYSA-N 490.588 3.766 0 40 JHAB COc1ccccc1NC(=O)c1cc(SCC(=O)NC[C@H]2CCCO2)nc2ccccc12 12633896 UZDKWNRTVPXLNF-MRXNPFEDSA-N 451.548 3.883 0 40 JHAB O=C(NC[C@H]1CCCO1)c1ccccc1NCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 12640514 ZOYCCUJCJWKQCK-CQSZACIVSA-N 450.520 3.766 0 40 JHAB O=C(COc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12798737 UKMSTZHXYBWAOK-UHFFFAOYSA-N 489.391 3.514 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(NC(=O)C(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 12939398 IKWBUWJPQRBQKY-UHFFFAOYSA-N 457.596 3.694 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)o1 13506639 JNNSZUSGSNFXSZ-JOCHJYFZSA-N 469.563 3.801 0 40 JHAB O=C(NCCSCc1ccccc1F)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 13649560 YGYQXIPDYQMDAG-QHCPKHFHSA-N 486.590 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@@H]1OC(=O)c2ccccc21 14700352 BCWHTCVOEPCIGM-NRFANRHFSA-N 458.536 3.500 0 40 JHAB O=C(NCc1ccccc1)C1CCN([C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 15468529 WUHAWEJURQTYMT-HXUWFJFHSA-N 460.361 3.654 0 40 JHAB CC(=O)c1cccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c1 15865232 WTPKWCAPPVIVTR-UHFFFAOYSA-N 467.934 3.938 0 40 JHAB CC(=O)c1cccc(NC(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)c1 16890833 DEPNFEMSLSUDSX-NRFANRHFSA-N 456.502 3.773 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c(OC)c1 16944806 QHOSZRWHTOQMFU-UHFFFAOYSA-N 488.587 3.646 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1 16954574 KUUIRXJVFSNZJR-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 19882097 XRKBQYNDPSNZRO-JOCHJYFZSA-N 468.937 3.723 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007134 DKRMCGYQXQDYAC-NRFANRHFSA-N 468.575 3.931 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)C2CCCCC2)cc1OC 20011391 LSAMEWYHAHJVQR-UHFFFAOYSA-N 468.522 3.944 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cc(C)ccc2C)cc1 20097797 JNRSOMRZYKUESF-DHUJRADRSA-N 497.661 3.781 0 40 JHAB COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccc3ccccc23)cc1 20479885 NGCWJFOUXSYGTH-UHFFFAOYSA-N 454.592 3.762 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2nc3ccccc3o2)c1 21317594 XHMMBDZSBNNTKK-UHFFFAOYSA-N 457.552 3.816 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)n1 21530392 BCJXUVHLEBWUNA-UHFFFAOYSA-N 450.582 3.591 0 40 JHAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCNC3=O)n2-c2cccc(C(F)(F)F)c2)cc1 21603317 VYWNGYROIUEYPF-ZDUSSCGKSA-N 491.495 3.994 0 40 JHAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N3CCNC3=O)n2-c2cccc(C(F)(F)F)c2)cc1 21603319 VYWNGYROIUEYPF-CYBMUJFWSA-N 491.495 3.994 0 40 JHAB O=C(COc1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22227530 DHWPZDBFFBNYLZ-UHFFFAOYSA-N 450.988 3.689 0 40 JHAB COc1ccc(CNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC 22429227 CLOSTDXOVBYGBX-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@H](C)N2C(=O)c3ccc(C)cc3C2=O)cs1 22522571 JGXQNJNZRIOSFQ-OAHLLOKOSA-N 463.515 3.864 0 40 JHAB COc1cccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cs2)c1 23425241 FVKMQZGXRNEYBY-UHFFFAOYSA-N 464.012 3.979 0 40 JHAB COc1ccc(CN(C)C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1OC 23493826 FBLBHGANIUOBRV-UHFFFAOYSA-N 475.339 3.501 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3nc4c(s3)CN(C)CC4)c3ccccc3C2=O)cc1 24074847 KEIIFTVIHYJTTC-ZHZULCJRSA-N 488.569 3.948 0 40 JHAB O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613442 XABBHZLXIXUQQW-UHFFFAOYSA-N 475.007 3.664 0 40 JHAB Cc1cccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 24833136 KKOZLDIEOMXDIJ-HNNXBMFYSA-N 457.379 3.602 0 40 JHAB COc1ccc(CSc2nnc(Nc3ccc(OC)cc3OC)c(=O)n2-n2cccc2)cc1 28534991 QHKQNSRDIBKNCF-UHFFFAOYSA-N 465.535 3.813 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1OC 30864013 OIZDJERYENFYTF-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCCC1 32000730 QGJDPYQTVVSASY-UHFFFAOYSA-N 499.633 3.677 0 40 JHAB COc1cc(N2C[C@H](C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)CC2=O)cc(OC)c1OC 32450901 JVTJHBZEVXXFIR-OAHLLOKOSA-N 479.489 3.549 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)NCCc4ccc(F)cc4)CC3)n2)cc1 36394912 FKQVPKVNWWPWNY-UHFFFAOYSA-N 451.546 3.687 0 40 JHAB CCOc1ccc2nc(Nc3nc(-c4cnc(N5CCCCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 39383658 BXLCWCPUXRXTSN-UHFFFAOYSA-N 472.553 3.920 0 40 JHAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12 39556641 PPINIAIBAWQJEV-HAHDFKILSA-N 477.586 3.992 0 40 JHAB CCOC(=O)c1sc2ncnc(NCCN3CCc4cc(OC)c(OC)cc4C3)c2c1C 40155596 IPMNDGAWUCPIQY-UHFFFAOYSA-N 456.568 3.664 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)cc1 40399959 FAMWFMZZBFKCHU-CYBMUJFWSA-N 474.304 3.893 0 40 JHAB CCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 44928698 OMRCHKARIDYIHL-RUZDIDTESA-N 489.572 3.911 0 40 JHAB CCOc1ccc(NC(=O)COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1 56949814 KMEWHHZZPKTBKC-UHFFFAOYSA-N 481.524 3.517 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Cl)c2=O)c1 57486443 ZGBPKWLLOOXXCA-UHFFFAOYSA-N 469.950 3.964 0 40 JHAB Cc1c(-c2nc(-c3ccc(F)cc3)no2)sc2ncn(CC(=O)NCc3ccccc3)c(=O)c12 64439226 RQGSSRDORSRCPU-UHFFFAOYSA-N 475.505 3.939 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc31)CCO2 67695018 KBTJOEDBJOQQGG-UHFFFAOYSA-N 475.570 3.624 0 40 JHAB Fc1ccc(-n2c(CN3CCCCC3)nnc2SC[C@H]2CNC(c3ccccc3)=NO2)cc1 70012451 JTQOUWLBNKBYPO-OAQYLSRUSA-N 466.586 3.835 0 40 JHAB O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)CC1 89866590 QYMFWZCKHGSLLI-UHFFFAOYSA-N 466.379 3.876 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 97653925 NXMMMGDRCGBTTE-SFQUDFHCSA-N 484.534 3.821 0 40 JHAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2Cl)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 100323665 WZYPLTWIFQOBHL-IMBSWCNGSA-N 488.971 3.940 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 100398717 VYJVABATGHLSAZ-SUSMOJJHSA-N 470.525 3.573 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 100399111 MCFFBWZHIIAVDV-OFHUJUHISA-N 472.541 3.964 0 40 JHAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2)cn1 102668372 JUYYTFWHBSXCPG-DVECYGJZSA-N 457.596 3.610 0 40 JHAB CC(C)COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC(C)C)[C@@H]1c1ccc(Br)cc1 102698526 REAVNVMUGROIJN-ISHFTEKXSA-N 483.399 3.887 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)c3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1 103281997 HOMYAHGTCQRRCA-HSALFYBXSA-N 493.677 3.835 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 105875904 VRHPYJHFCZUECI-FYNLTWRRSA-N 499.633 3.874 0 40 JHAB Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1 136544343 RIIWYKHSKNYUFP-ZDXQCDESSA-N 470.573 3.535 0 40 JHAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)C(C)C)c1 166333259 NUUVFQWBVQEQOV-HXUWFJFHSA-N 481.578 3.680 0 40 JHAB Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCc2ccc(Cl)cc2)=CC4=NCC3)cc1 205938957 OAGZTFIEDOSHHS-UHFFFAOYSA-N 465.962 3.902 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)C2)cc1 222953329 PYQYYKYXGRLKQN-PGRDOPGGSA-N 456.608 3.852 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223038199 IGRIFTLEVAHUNF-OAQYLSRUSA-N 460.596 3.616 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 223661671 FYNKYMGAZAFKFU-QHCPKHFHSA-N 472.582 3.813 0 40 JHAB CCc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 223769689 LMQJADQAPOPEQH-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB Cc1cccc(OCCNC(=O)CCCN(c2ccccc2C(F)(F)F)S(C)(=O)=O)c1 224781838 DESFAFSCPNWXQA-UHFFFAOYSA-N 458.502 3.755 0 40 JHAB C[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224793942 HQDUHBYOZSEIBW-QGZVFWFLSA-N 483.556 3.772 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225484953 ZQNCOVDTAICGPY-UHFFFAOYSA-N 471.019 3.929 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)Cc1ccccc1Cl 225718921 ULDPTBQHQGVTLC-UHFFFAOYSA-N 483.040 3.884 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)n3nc(N)c5c(C(F)(F)F)cc(C)nc53)[C@H]4C2=O)c1 245227403 LICFFSBCOIRQAV-OETAKHSWSA-N 497.477 3.584 0 40 JHAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2C(=O)c2ccnc(-c3cnn(C)c3)c2)c1 257228417 FTTWVDHHSWJDQZ-DPZBCOQUSA-N 473.577 3.895 0 40 JHAB Cc1ccc2ncccc2c1NC(=O)CC1CCN(C(=O)c2ccnc(N3CCOCC3)c2)CC1 257232806 GMMHSXDUPMCKFU-UHFFFAOYSA-N 473.577 3.656 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@H](Oc2ccccc2)CO3)nc(C2(C)CCN(C)CC2)n1 257241886 IABJUWVXIJKCFL-JOCHJYFZSA-N 464.610 3.611 0 40 JHAB Cc1cc(Nc2cc(C3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc(C)n2)[nH]n1 257307395 SYLLYAMQDWJWCX-UHFFFAOYSA-N 457.579 3.569 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260915139 RSWDMSROKWJRHA-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 408596618 SFMZMBSJIWZATA-OAHLLOKOSA-N 471.558 3.596 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCCCC1 408636290 NMXFWGOEZVHKSX-UHFFFAOYSA-N 455.624 3.749 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)cc2)C2CCCCC2)cc1 408636463 QNTDKCCSQSIJDX-UHFFFAOYSA-N 474.623 3.776 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408637879 APBXHCFXQHHBLD-OVJGHYRJSA-N 458.514 3.655 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408650339 AXAMXYWUXKRYKI-SUSMOJJHSA-N 472.541 3.743 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408661072 LZBKFPUFGZJZSJ-CVKIWWORSA-N 472.541 3.918 0 40 JHAB CCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 409058535 NSMXYIWEFYIPLD-UHFFFAOYSA-N 453.402 3.599 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409061534 FDEHQPVYUAUMBL-NATLPHSKSA-O 466.920 3.894 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1 409334092 RRDGXYOWCUCXKI-UHFFFAOYSA-N 486.977 3.983 0 40 JHAB C[C@@H]1CN(C(=O)c2ccc(CNC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc2)C[C@@H](C)O1 518702858 PTNCPMLWHRNIGB-RTBURBONSA-N 497.551 3.667 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCN4CCCCC4)c3)C2)cc1 585279744 GHTBQDCGDSUPEX-HHHXNRCGSA-N 454.611 3.502 0 40 JHAB COc1ccc(C)cc1C1(CNC(=O)C[C@H](NC(C)=O)c2c(F)cccc2F)CCOCC1 589326557 LSXDRDRRAKFKAA-NRFANRHFSA-N 460.521 3.714 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2)n1 604382059 BNVIGCGMQVARLZ-SSGKUCQKSA-N 473.495 3.732 0 40 JHAB biogenic,in-vitro COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)N1Cc3ccccc3C1=O)CC2 604405942 XGTQZDCOFQVWEC-DEOSSOPVSA-N 456.542 3.856 0 40 JHAB biogenic CC(=O)N1CCCCCCCN(C(=O)CCCn2cccn2)Cc2ccc(CN3CCOCC3)cc21 643559709 FBWCBPLQNSWTEU-UHFFFAOYSA-N 495.668 3.841 0 40 JHAB O=C(Cc1ccc(F)cc1)NC[C@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1 2056226330 PJGKXSSKAVPRST-LJQANCHMSA-N 454.571 3.955 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@@H]3C)o2)cc1 922254 FURNCHFZPJIXKQ-INIZCTEOSA-N 486.619 3.837 0 40 JHAB COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc(OC)c1OC 1364051 AVWLBGJDKILGGS-AWEZNQCLSA-N 493.969 3.984 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 2091909 LWACPERYZWUOFB-JLTOFOAXSA-N 465.289 3.809 0 40 JHAB biogenic COC(=O)Cc1c(C)c2ccc(OCC(=O)c3c(C)n(C)c4ccc(OC)cc34)cc2oc1=O 2094317 UCEWDMQGJYTWBL-UHFFFAOYSA-N 463.486 3.887 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1cccc2ccccc12 2175865 IHVKNTMFCIWBQI-ZDQFFALBSA-N 484.577 3.960 0 40 JHAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccco3)n2N)c(Br)c1 2395555 KQCMXHNLTMTRTC-UHFFFAOYSA-N 487.177 3.816 0 40 JHAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc2c(c1)OCO2 2728616 YVKOUGOONCQPOQ-UHFFFAOYSA-N 453.882 3.876 0 40 JHAB CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)c1ccccn1)c1c(C)n(C)n(-c2ccccc2)c1=O 4128298 ZXUKUFJTOWOPAH-MHZLTWQESA-N 475.593 3.754 0 40 JHAB COc1cccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)c1 6038806 KRFAPHMRTSJUNS-UHFFFAOYSA-N 471.604 3.502 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C(C)=O)cc2)c1 8611952 QCBBUGXNSIKUCB-HSZRJFAPSA-N 494.569 3.661 0 40 JHAB O=C(CN1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9076844 UWWSPQFYEUIXJV-HSZRJFAPSA-N 451.617 3.742 0 40 JHAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1C(=O)N[C@]2(CCCc3sccc32)C1=O 9206855 SBLQJEUSJSWBNB-FYSMJZIKSA-N 452.580 3.849 0 40 JHAB Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c1nc1n2CCCN1CCc1ccccc1 9308576 JQIXUKNHBKFPCV-UHFFFAOYSA-N 484.387 3.705 0 40 JHAB COc1ccc(Br)cc1CN(C)CC(=O)N[C@H](c1ccc(F)cc1)c1nccn1C 9313677 GZXLMKZYBAEKBA-OAQYLSRUSA-N 475.362 3.668 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2s1 9330592 JBDVBIHKRAHNCK-NSHDSACASA-N 468.457 3.805 0 40 JHAB CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)s1 9545747 GFHWSBFAXBCHBU-UHFFFAOYSA-N 464.594 3.736 0 40 JHAB Nn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)nnc1-c1ccco1 9562683 CRMVYPDFWJJMLD-MRXNPFEDSA-N 468.926 3.968 0 40 JHAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9583802 JSIMRKGYDJPNTC-UHFFFAOYSA-N 463.987 3.663 0 40 JHAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(F)cc1 9640558 NFCWPKXIEBWKTI-MGPUTAFESA-N 468.554 3.739 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9671025 ZRXPONHJFCJRAD-UHFFFAOYSA-N 497.539 3.969 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc5c(c4)OCCO5)o3)c2)cc1 9714834 CYCDANCITRCAIL-UHFFFAOYSA-N 492.513 3.869 0 40 JHAB O=S(=O)(c1ccc(Cl)s1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 9727295 LTELDPXOZWXQIA-UHFFFAOYSA-N 471.995 3.918 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCN(c2cccc(Cl)c2)CC1 9847632 OXROBMFXXBRLMG-UHFFFAOYSA-N 454.987 3.769 0 40 JHAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 9871524 ACLYILHQNWPAQR-SFHVURJKSA-N 468.604 3.644 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2C)cc1 10969006 VONFATLDMVMNSI-GOSISDBHSA-N 486.615 3.999 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@H](C)C3)c12 11696088 ZHNQKLPNBVSMQD-LPHOPBHVSA-N 452.580 3.638 0 40 JHAB O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)NCc1ccccc1Cl 11758561 NOJSWKFCOVITGA-UHFFFAOYSA-N 459.362 3.985 0 40 JHAB COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc(C(F)(F)F)cc4)ncnc32)cc1 11758675 GBRSYILOGIMERW-UHFFFAOYSA-N 460.441 3.969 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3c(c2=O)SCC3)cc1OC 12140678 KNRJDIRYGJKRFL-UHFFFAOYSA-N 491.541 3.907 0 40 JHAB O=S(=O)(c1cccc(N(C(F)F)S(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCCC1 12311240 HPWZROLPYFPUJS-UHFFFAOYSA-N 464.943 3.933 0 40 JHAB Cn1ccnc1C(=O)c1cc(Sc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2ccccc12 12549967 JYIFEPRUWWMWLQ-UHFFFAOYSA-N 493.614 3.920 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(Br)cc4F)CC3)n2)cc1 12766730 FNXMUFXSXNCXTQ-UHFFFAOYSA-N 459.319 3.905 0 40 JHAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CN1C(=O)[C@H](C)Oc2ccccc21 12783643 YBEQZVBPXZOWPB-ZDUSSCGKSA-N 450.322 3.595 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccncc2)CC1)c1ccccc1Cl 12786144 JGKWREJOMWBACH-VWLOTQADSA-N 487.991 3.906 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2[C@H]2CCCC[C@H]2C)c1 12802380 AGBJHKSTJZCVOA-QAPCUYQASA-N 494.621 3.747 0 40 JHAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)N1CCN(Cc2ccccc2)C1=O 12813653 LFYKLWXQASULQQ-XMMPIXPASA-N 485.540 3.555 0 40 JHAB COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 12902012 GKNLEVKSXDIVPJ-GASCZTMLSA-N 453.944 3.504 0 40 JHAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12975012 OSUPVJAXVOGCGI-AWEZNQCLSA-N 484.475 3.962 0 40 JHAB COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3OC)ccc2C)cc1 13109488 LRWJCJYOJDPWCE-UHFFFAOYSA-N 468.531 3.868 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)N2CCOCC2)cc1 13114444 RBZKEHOUEANLKD-SANMLTNESA-N 483.572 3.746 0 40 JHAB CCc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)n2)cc1 13115601 KIQLGQJECAWASP-XMMPIXPASA-N 462.531 3.541 0 40 JHAB O=C(Cn1nnc(-c2cccc(F)c2)n1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 13118040 ATZWYERRPZJOFU-UHFFFAOYSA-N 451.483 3.545 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501171 BLSUNYWKTQEQFA-QFIPXVFZSA-N 466.586 3.672 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1C 13507259 LTFGKUFZHOMBSG-RUZDIDTESA-N 474.561 3.855 0 40 JHAB COc1ccc(-c2nnc(SC[C@H](O)COc3ccc(Br)cc3)n2C)cc1 14251732 OKESXVAWYFXKOB-OAHLLOKOSA-N 450.358 3.785 0 40 JHAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1ccc(F)c(Cl)c1 15127182 NVTPCTNWAPOWSA-UHFFFAOYSA-N 456.971 3.992 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(C(=O)O)cs2)c(OC)c1 15245406 VEMMGSXPVSRKAU-UHFFFAOYSA-N 462.505 3.517 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1c(C)nn(-c2ccccc2)c1C 15400465 ZYCAWGHHSINVPE-UHFFFAOYSA-N 481.622 3.521 0 40 JHAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 16287087 VWMQPKAQORMKPS-FRLNUFFFSA-N 488.426 3.937 0 40 JHAB O=C(CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)Nc1ccc(OC(F)(F)F)cc1 18129720 HHWYYBSQLKVPTF-UHFFFAOYSA-N 465.516 3.884 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 19560112 RGMAPPXLXVKJJH-DEOSSOPVSA-N 494.596 3.851 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(SC)cc1 19818372 NGINVHMQVOIWCK-SFTDATJTSA-N 453.564 3.910 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1OC 20021901 XPEDHWYHSQKMCU-IBGZPJMESA-N 498.601 3.747 0 40 JHAB CC(C)Oc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20307986 XRQVSXRVHPBJET-DEOSSOPVSA-N 462.546 3.848 0 40 JHAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4c(C)nn(C)c4C)nnc23)c1C 21627008 BGDWXDBSUZIRHG-UHFFFAOYSA-N 487.589 3.731 0 40 JHAB Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc12)N1CCOCC1 23107714 LMOXAAKPAZRCSU-HSZRJFAPSA-N 451.954 3.930 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccccc2C(=O)c2cccs2)N2CCOCC2)cc1 25056721 AGVPOCUFKRRFGC-QFIPXVFZSA-N 450.560 3.791 0 40 JHAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 30755130 NDSAMBQNVJXFJO-HSZRJFAPSA-N 454.548 3.657 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640358 CLTXJJKMYZHFLR-ICSRJNTNSA-N 478.039 3.979 0 40 JHAB Cc1ccc(NC(=O)COc2cccc(NC(=O)C3CC3)c2)cc1I 32814683 KXBRMEKJWCKYLK-UHFFFAOYSA-N 450.276 3.966 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C(F)(F)F)nc1O 32876367 FOSVRJLTGWHENL-UHFFFAOYSA-N 455.433 3.692 0 40 JHAB COc1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c(OC)cc1Cl 32967033 UUQLYYYJDVINEF-UHFFFAOYSA-N 458.989 3.775 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccn3-c3ccc(Br)cc3)C2=O)o1 34835770 LYGCDFFLIMQZEB-BOPFTXTBSA-N 470.279 3.712 0 40 JHAB O=C(NC1CCCC1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487429 XJBHUQCZMPKMIR-UHFFFAOYSA-N 454.017 3.585 0 40 JHAB CCn1cc(C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)c(=O)c2ccc(C)nc21 38488179 RIUHGSPXZJBTFW-UHFFFAOYSA-N 491.592 3.945 0 40 JHAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccccc1NS(C)(=O)=O)c1ccc(Cl)cc1Cl 39577230 IGRVQKYUOYSWCX-NWDGAFQWSA-N 459.351 3.788 0 40 JHAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc(Cl)cc4)nnc3c2=O)cc1 46047847 FMRBZFQJWLXJGH-UHFFFAOYSA-N 455.927 3.663 0 40 JHAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4cccc(OC)c4)no3)c2=O)cc1 48986408 NRZCLZNNDPAFNE-UHFFFAOYSA-N 476.514 3.720 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)cc1 59489658 DHIHNEVRJNPQRA-INIZCTEOSA-N 477.633 3.793 0 40 JHAB COc1cccc(CNC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)c1 64439122 BKEZRZYJJACZOG-UHFFFAOYSA-N 487.541 3.808 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3ccc4c(c3)OCO4)c(=O)c21 64817345 ISHPXNBKQPFOAG-UHFFFAOYSA-N 495.536 3.568 0 40 JHAB Cc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c(N2CCc3ccccc3C2)n1 67219698 GNTUXLJWWHWRCA-UHFFFAOYSA-N 471.330 3.655 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)CNC(=O)OCc4ccccc4)C3)cc2n1 72341299 KGHFWEAUNKAIOF-MRXNPFEDSA-N 475.471 3.553 0 40 JHAB O=C1c2ccc(Br)cc2C(=O)N1c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 102070914 WPNDTNHIUYXNTG-LFSCOCTRSA-N 465.303 3.785 0 40 JHAB O=C1N=C([n+]2ccc(C(=O)c3ccccc3)cc2)/C(=C/NNC(=S)Nc2ccccc2)S1 139186555 OJPGGJCDLGVHLJ-CYVLTUHYSA-O 460.564 3.651 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1cccnc1 223171654 DKZUCMPBBHBXKG-FTJBHMTQSA-N 490.677 3.638 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223216306 BEIBQEOXKNGWHH-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccccc3C)s2)c1 223408571 AANAQRWMORZCAV-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(OC)cc1 223454532 YEXFYNCVIOJEGE-VWLOTQADSA-N 464.537 3.989 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1 224063673 DEPANJVNOGLPDN-UHFFFAOYSA-N 460.502 3.740 0 40 JHAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 224090384 KAPAFIAGEXREDX-GOSISDBHSA-N 490.632 3.862 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224126106 DFDZMWXOPPQBMS-DEOSSOPVSA-N 485.650 3.627 0 40 JHAB Cc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1Cl 224144128 AMHMJXMFGYXFLX-UHFFFAOYSA-N 450.988 3.940 0 40 JHAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C(c1ccccc1)c1ccccc1 224274247 FOAZCWNWHUZKFZ-UHFFFAOYSA-N 464.587 3.798 0 40 JHAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 224354708 WYKOCJSFQFOSST-UHFFFAOYSA-N 462.587 3.515 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 224622963 JOPPSQQZCDMTTJ-IBGZPJMESA-N 494.057 3.665 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1C 224927257 MVJNURRJAUWHNT-UHFFFAOYSA-N 452.598 3.678 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225606900 PEKDNSXUEFOOPX-RPUPUWCGSA-N 488.028 3.703 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(F)cc2)cc1 225607766 NCZQPPHPDFDKMU-UHFFFAOYSA-N 482.584 3.632 0 40 JHAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 225877218 JQKXBYGSPPCIAB-UHFFFAOYSA-N 499.662 3.619 0 40 JHAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225934015 BIKOLGAJWMIOEG-MRXNPFEDSA-N 461.035 3.832 0 40 JHAB COc1ccccc1[C@H]1CN(C(=O)C2(Cc3ccc(F)cc3)CCOCC2)CCN1C(C)=O 257226110 FJEOEUDPGUUIPJ-HSZRJFAPSA-N 454.542 3.606 0 40 JHAB COc1cc(CN(CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)ccc1OCCO 257248332 JDEHVVDARHFVHT-NRFANRHFSA-N 496.629 3.524 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1 408668644 VGUNHGYDJMHPEC-HVETUWLQSA-N 464.518 3.806 0 40 JHAB Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409060470 VSCIOIPZIQXJAO-NGTVUAHZSA-O 481.345 3.913 0 40 JHAB Cc1ccc(OCC(=O)N2CCN(CC(=O)N3CCc4sccc4[C@H]3c3ccccc3)CC2)cc1 1522916907 LBOCCHNXEVPXPZ-MUUNZHRXSA-N 489.641 3.754 0 40 JHAB COC(=O)c1cc(NC(=O)N(Cc2ccccc2)[C@H]2CCOc3ccc(OC)cc32)nn1C 1672428270 YBTZPUZQGHFDOB-IBGZPJMESA-N 450.495 3.773 0 40 JHAB CCOc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(OCC)cc1-n1cnnn1 1325321 UTOWJQUGCQYGKS-UHFFFAOYSA-N 493.589 3.851 0 40 JHAB COC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 2264911 FTKFSPAZQKNRIT-VXLYETTFSA-N 467.478 3.628 0 40 JHAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1cncc(Br)c1 2694955 ZJBGQBWETLTXOI-UHFFFAOYSA-N 481.397 3.881 0 40 JHAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc2c1 2723988 BGKGSPLGQIWLLB-HZPDHXFCSA-N 459.593 3.963 0 40 JHAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=S)N1C[C@H]1CCCO1 2792888 QDJJVBBQWHAUCU-IFMALSPDSA-N 466.607 3.571 0 40 JHAB O=C(O)C[C@@H](NS(=O)(=O)c1c(F)cc(F)cc1Br)c1ccccc1Cl 3324456 JLGOKZXHLCJZAT-CYBMUJFWSA-N 454.676 3.875 0 40 JHAB C[C@H](OC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)Nc1ncc(Cl)cc1Cl 3424532 LQHNJXXPYQRTIO-NSHDSACASA-N 477.300 3.933 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 4354140 VDMUISDVDOJNER-NRFANRHFSA-N 494.577 3.698 0 40 JHAB Cc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 8607215 UCJVZVZMEHZBFN-UHFFFAOYSA-N 460.515 3.946 0 40 JHAB Cc1cc(C)c2nc(O)c([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)cc2c1 8716781 BMWFDPQGQFDPHU-HSZRJFAPSA-N 458.522 3.506 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 8746693 RMNBGYZZKQRLKN-GXDHUFHOSA-N 494.569 3.939 0 40 JHAB O=C(COc1ccc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1)Nc1cccc(C(F)(F)F)c1 8777787 WNLQCNQKGLILBJ-UHFFFAOYSA-N 482.422 3.951 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O 8987128 KPNXTPPYIZWTMF-MHZLTWQESA-N 480.528 3.522 0 40 JHAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nc2ccc(Cl)cc2n1CCO 9115792 QHPCLOAUJTZWTJ-UHFFFAOYSA-N 460.921 3.678 0 40 JHAB CCCS(=O)(=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2OC)c1 9120618 IMQWZNFAFGKPOT-UHFFFAOYSA-N 467.613 3.638 0 40 JHAB CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O 9129007 PWUFQBRCYMEWLU-FQEVSTJZSA-N 470.451 3.699 0 40 JHAB O=C(COc1ccc(Cl)cc1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 9291972 HTSZCAQBACXRDR-KRWDZBQOSA-N 472.788 3.697 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 9305763 KCKJYEMYISIBIH-RNHBDSLOSA-N 492.597 3.514 0 40 JHAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(OCc2ccccc2)cc1 9338716 PLRKWMAODSEVSE-UHFFFAOYSA-N 459.546 3.813 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1F 9357941 HBZSXWIASHIIHG-YWFITGJYSA-N 456.926 3.591 0 40 JHAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Br)cc1Cl 9478181 YEQDQJROFDRMHP-UHFFFAOYSA-N 479.805 3.688 0 40 JHAB CCOc1ccc(NC(=O)COCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1 9578277 ZGZAYFTXXNYDRR-UHFFFAOYSA-N 475.592 3.635 0 40 JHAB C[C@H](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccccc1 9589248 QGOKAZBSKHMCTI-MRXNPFEDSA-N 486.512 3.781 0 40 JHAB COC(=O)c1cc(CN(C)S(=O)(=O)c2cc(Br)ccc2Br)oc1C 9591524 MBDDAOIFJVITPF-UHFFFAOYSA-N 481.162 3.720 0 40 JHAB COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCCC[C@@H]1C 9612942 PWOMQBITNWDCMO-INIZCTEOSA-N 471.535 3.665 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9631564 ZCTIAMVMRDJDMN-UHFFFAOYSA-N 456.895 3.718 0 40 JHAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 9694890 FFIVXCXRHUAIES-UHFFFAOYSA-N 476.451 3.899 0 40 JHAB CCCCn1nc(C)c(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)c1Cl 9813617 PXWGPBONEAPUAD-CSKARUKUSA-N 460.962 3.917 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C 9909071 LHMKJKHUZIJTTG-QHCPKHFHSA-N 469.563 3.748 0 40 JHAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 10074773 ZYHFLUUINYUWOP-DEOSSOPVSA-N 499.592 3.913 0 40 JHAB CN1C(=O)N[C@@H](c2ccc(OC(F)F)cc2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139932 UDYDMJVXEOHVTJ-IIYDPXPESA-N 450.385 3.796 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 12498608 JRMCXANDLDERDM-UHFFFAOYSA-N 472.567 3.657 0 40 JHAB CCCOc1ccc(Br)cc1[C@H]1NC(N)=Nc2nc3cc4c(cc3n21)OCCCO4 12507759 FWYHMLLXSOTZMK-IBGZPJMESA-N 472.343 3.845 0 40 JHAB Cc1cccc(N2CCN(Cn3nc(N4CCCCC4)n(C[C@@H]4CCCO4)c3=S)CC2)c1C 12517606 RZPHLHJACKSLIK-QFIPXVFZSA-N 470.687 3.980 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)cc1 12692002 WYQSTYQTGRWWMU-UHFFFAOYSA-N 493.585 3.964 0 40 JHAB CCCn1c(=O)n(CC(=O)Nc2ccnn2Cc2ccccc2Br)c2ccccc21 12750764 NJGCCODRZOYTNH-UHFFFAOYSA-N 468.355 3.859 0 40 JHAB CC(C)CN1CCO[C@@H](CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)C1 12930848 KDFMBSCCHRQMJS-HXUWFJFHSA-N 491.617 3.944 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@H](C)Oc3ccc(Br)cc3)CC2)c1C 12978938 CCQJBFLZXQYPES-SFHVURJKSA-N 474.399 3.616 0 40 JHAB CN(Cc1ccccc1F)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 13015720 HYRFHEIMQOBOKP-FQEVSTJZSA-N 468.554 3.520 0 40 JHAB CCc1cccc(CC)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 13059691 QBMLWNWHXZVGPZ-UHFFFAOYSA-N 457.640 3.880 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3Br)n2N)cc1 13112266 RRTRSOAOGWIJGX-GFCCVEGCSA-N 460.357 3.743 0 40 JHAB CC(C)CNC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 13141072 NSTKVMSVYIRLKZ-UHFFFAOYSA-N 455.559 3.901 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500922 MHJNIKADVCRFFF-JOCHJYFZSA-N 478.553 3.523 0 40 JHAB CCCCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 13501991 XEYVIFPKVAEVJM-UHFFFAOYSA-N 484.578 3.983 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504927 VWQWOGQDDTZWJK-VWLOTQADSA-N 458.541 3.781 0 40 JHAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1 13592358 PWRKYRJHWYPCPQ-VVZHRXSXSA-N 489.597 3.672 0 40 JHAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCC3CCN(Cc4ccccc4)CC3)cc2O1 13626550 OPBRNCXPUGQIAP-UHFFFAOYSA-N 466.578 3.933 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13681014 UWEBTKVPEYKGGW-AWEZNQCLSA-N 485.389 3.961 0 40 JHAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14083815 BSNNBEXYLJMWJY-IAGOWNOFSA-N 463.559 3.827 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)CC1 14901521 FRRZSULEBKOPAV-UHFFFAOYSA-N 483.663 3.736 0 40 JHAB O=C1c2cccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2C(=O)N1C[C@@H]1CCCO1 14969678 WNTYIZWBEPXWRP-IBGZPJMESA-N 473.495 3.803 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1 15139983 XFRASMAZYWGBCZ-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 15957571 ZZJFQBONDSFONH-CHCBTGSZSA-N 471.601 3.935 0 40 JHAB biogenic O=C(NCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 16843435 KSQZFQZYDMJWOI-UHFFFAOYSA-N 476.023 3.842 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2)cc1OC 20005258 IFKIPKHCHKFZOS-NRFANRHFSA-N 454.548 3.541 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc1 22230230 QLRGJQXXJKYVTP-NRFANRHFSA-N 474.579 3.752 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1C 22268602 GAVADMVUTPCJGF-QHCPKHFHSA-N 482.602 3.608 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)OCO2 22372025 MRPXXOXWTPIJSI-UHFFFAOYSA-N 452.916 3.600 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 22516876 ZBLQJJBERBNGNI-INIZCTEOSA-N 495.439 3.877 0 40 JHAB Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccc(Br)cc4)nc13)O2 22571785 DKKRYJQZLZSYNE-OAHLLOKOSA-N 463.299 3.605 0 40 JHAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1S(=O)(=O)N1CCCC[C@H]1C 24716403 NMHRXQCCFGWMMC-CQSZACIVSA-N 480.970 3.935 0 40 JHAB CCc1ccc(NC(=O)c2ccccc2NCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 24842567 OFHHJSNZJVKXBU-UHFFFAOYSA-N 476.602 3.959 0 40 JHAB C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1 25719152 TUIFSVQKXUOFKL-QFIPXVFZSA-N 481.600 3.872 0 40 JHAB Cc1nn(Cn2ccc(C(=O)NCc3ccccc3C(F)(F)F)n2)c(C)c1Br 27973481 QZLRIUDIYKRDLQ-UHFFFAOYSA-N 456.266 3.914 0 40 JHAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC 30752705 ZPBQQOOJKVCSPI-UHFFFAOYSA-N 499.004 3.697 0 40 JHAB CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31772001 ZRDRXBHVGVGLEY-RMTZWNOUSA-N 452.551 3.997 0 40 JHAB COc1ccc(-c2noc(COC(=O)[C@H](CCSC)NC(=O)c3ccccc3Cl)n2)cc1 32560697 MMSWUKXICCTNLK-SFHVURJKSA-N 475.954 3.994 0 40 JHAB COC(=O)Cc1csc(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)n2C)n1 32946973 ABLRBSPUSNYGKT-UHFFFAOYSA-N 492.629 3.626 0 40 JHAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc2c(c1)NC(=O)CS2 32989021 ZJRDVDBBXBUBKU-UHFFFAOYSA-N 450.520 3.844 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cc(Cl)ccc1N1CCCCC1 33000223 QDONUYCUPXRHBF-XMMPIXPASA-N 452.942 3.662 0 40 JHAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)C(C)C)cc1 33382883 OGNKSUKTPIYSGZ-NRFANRHFSA-N 467.595 3.990 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 44884915 JAUWBOABAGFSKG-UHFFFAOYSA-N 497.411 3.647 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2n[nH]c(C)c2C(=O)Nc2ccc(F)c(Cl)c2)cc1 49003397 VXGYCSHNNYTDIF-UHFFFAOYSA-N 452.895 3.962 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 49916776 RIDLRYXCVLXCLQ-CXSMSNRLSA-N 482.467 3.953 0 40 JHAB Cc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2C)c(N2CCc3ccccc3C2)n1 57506649 SGOSELSUTKKDOL-UHFFFAOYSA-N 467.367 3.824 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642139 IAVALVODVHZDPP-OAQYLSRUSA-N 466.611 3.993 0 40 JHAB COc1ccc([C@@H](CNC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)N(C)C)cc1 58855280 SWHYECGQPXLHDS-OAQYLSRUSA-N 466.504 3.975 0 40 JHAB CCn1c([C@H](C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)nc2ccccc21 72045110 LSXODWSNNFBKPY-AWEZNQCLSA-N 486.502 3.607 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(OC)c1 89432867 XNPSBJRPFPRLMX-XYOKQWHBSA-N 460.552 3.539 0 40 JHAB COC(=O)C1CCN(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)CC1 101682687 VALWIWQCXIKZCV-SDXDJHTJSA-N 474.513 3.883 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 103012760 DAQDCVBXSWKXIK-KYCQWFEFSA-N 485.625 3.891 0 40 JHAB C[C@H](OC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)N[C@H]1CCCC[C@@H]1C 105667969 QSBZXEZQQYEQIO-SPEDKVCISA-N 458.580 3.869 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O)N1CCCC1 205869983 RGLSQMWKJAHTIN-KPKJPENVSA-N 490.173 3.576 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc4ccccc34)C2)cc1 222585412 ONSBFZUQTPGNCZ-OAQYLSRUSA-N 452.576 3.956 0 40 JHAB COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 222687233 DDRHRMZTFVMTOS-HNNXBMFYSA-N 482.986 3.543 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223110536 WJGLPLPWDSAWFA-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)c(C)c1 223226662 ATEDTTWHOVCYDH-LJQANCHMSA-N 451.336 3.829 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1F 223409732 FACGNVOWTNXFSP-UHFFFAOYSA-N 487.519 3.740 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223579591 RMCRRLVJNCFIIT-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2nc(-c3ccccc3C)no2)S(C)(=O)=O)c1 223960564 OEMIBGRDEUYFBJ-UHFFFAOYSA-N 456.568 3.524 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224127075 ZHBHCBSXXAOGTQ-QFIPXVFZSA-N 473.639 3.520 0 40 JHAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 224220288 QNWNSUOPFZAULL-UHFFFAOYSA-N 472.651 3.809 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224419360 HJDNNOCHSIHMCQ-UHFFFAOYSA-N 474.623 3.867 0 40 JHAB O=C(Nc1ccc(N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224964622 DBHJGBGTYUSQLH-UHFFFAOYSA-N 459.587 3.997 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225013597 ZKULGROBCRFTJZ-DEOSSOPVSA-N 485.650 3.709 0 40 JHAB COc1ccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225297931 INWFYVMDHOVGKD-UHFFFAOYSA-N 474.623 3.560 0 40 JHAB CC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3cccnc3)n2)CC1 225940420 RYGFQJOFNMPBPO-UHFFFAOYSA-N 452.613 3.536 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230449 RXMMEWSBLGJVDU-RGYUWNBKSA-N 482.536 3.716 0 40 JHAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257217754 DAMACDDNJPDVEL-JNJJRJLRSA-N 462.590 3.900 0 40 JHAB COc1ccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2ccnc(-c3cnn(C)c3)c2)cc1 257230480 GCNLATWOCYQHQV-LOSJGSFVSA-N 473.577 3.677 0 40 JHAB COc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3CC(=O)NCc3ccccn3)nc21 257268741 MMZIPIAXVWTSCC-DEOSSOPVSA-N 486.620 3.595 0 40 JHAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)Cn2ncc3ccccc3c2=O)o1 257283437 OYINQSNLVYIUOX-JOCHJYFZSA-N 458.518 3.738 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260776245 JRUUCVGQRUZELH-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 260907923 UGYARCLLTOPKMY-MOPGFXCFSA-N 457.596 3.563 0 40 JHAB O=C(c1ccccc1)N1CCC[C@H](c2nc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccn23)C1 306137262 QRCFDPATOJYEOQ-QHCPKHFHSA-N 494.599 3.712 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Br)cc2F)cc1Cl 408561803 VIVPBWUDTFWTKU-VIFPVBQESA-N 465.728 3.556 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 408662517 FBGVYWYDMMBXGU-UHFFFAOYSA-N 483.521 3.503 0 40 JHAB O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408671920 UMBKCTBVWCUFSL-GMVCYHGDSA-N 455.308 3.838 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c(C)c1 408672423 ZBGKYLFXDSYXKS-INIZCTEOSA-N 459.340 3.909 0 40 JHAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 408690536 VTHIVZDXXBPSGT-UHFFFAOYSA-N 464.853 3.809 0 40 JHAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409065180 DWJKQHCXQDMENX-BJKOFHAPSA-O 461.973 3.731 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1cccc(C(=O)O)c1 409114058 IJRGIEZBFVPEOJ-RGVLZGJSSA-N 485.514 3.960 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)c1 409170371 UPOQPTCKBHMSBW-OAQYLSRUSA-N 495.605 3.768 0 40 JHAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N(C)C1=O 409375867 QDKKCKKOWZXECZ-UHFFFAOYSA-N 492.479 3.751 0 40 JHAB COc1ccc(CN2CCC[C@](COc3ccccc3F)(OC)CC2)cc1OCCn1cnnc1 585270006 AEHUZMRIJBFKIF-SANMLTNESA-N 484.572 3.955 0 40 JHAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2cccc(-n3cnnc3)c2)Cc2ccccc21 643555343 ZYLCGXILIWLRIF-UHFFFAOYSA-N 474.609 3.624 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1ccccc1F)CC2 1549166518 FYMSUQDFEILJIZ-QFIPXVFZSA-N 451.542 3.537 0 40 JHAB COc1ccc2c(=O)[nH]c(C3CCN(C(=O)c4ccccc4OCc4nonc4C)CC3)cc2c1 1848355807 SHBZYSGIZALCBV-UHFFFAOYSA-N 474.517 3.827 0 40 JHAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)n1 2037846192 UWSRUPOZVFFBJM-OAQYLSRUSA-N 453.550 3.810 0 40 JHAB CC(C)n1nc(-c2ccccc2)nc1[C@H]1CC[C@@H](O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C1 2332241452 NMAICGWLJULKKS-IOMROCGXSA-N 458.559 3.641 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2C1=O 1787500 FUPNMGSROKIYQA-UHFFFAOYSA-N 498.841 3.787 0 40 JHAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)O)nnc23)CO[C@@H](C(C)C)C4)cc1 2312740 KGOQKDVNICHGCQ-OAHLLOKOSA-N 470.576 3.677 0 40 JHAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3cccc(Br)c3)N2C1=O 2463548 ZRDCVDCYKGMKMM-GOEBONIOSA-N 453.358 3.677 0 40 JHAB O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(Cl)cc2)CC1 2975280 XYFQYUZQZYQLRI-UHFFFAOYSA-N 486.981 3.570 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 3530254 NXYWWBHQHBMAOB-UHFFFAOYSA-N 454.342 3.519 0 40 JHAB COc1cc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2cnccn2)cc(OC)c1OC 4399805 LLEIETJLDDXUMU-QHCPKHFHSA-N 492.576 3.801 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OC 4411594 NYYXBLJDNIPIHR-HXUWFJFHSA-N 480.569 3.511 0 40 JHAB CCCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2cc(S(N)(=O)=O)ccc21 6134510 APDXVXGYHYBXSJ-UHFFFAOYSA-N 488.422 3.916 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)sc2c1CCC2 6599682 GCUZAKAAZDKZNE-UHFFFAOYSA-N 489.644 3.941 0 40 JHAB COc1cccc(NC(=O)CN(C)Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1 8855623 BIECCMABDQCVII-UHFFFAOYSA-N 452.511 3.870 0 40 JHAB Cn1c(CCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8900296 RETGNTVUKFYRJS-UHFFFAOYSA-N 466.607 3.808 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 8914855 DXDNDCDTWHJSJS-KEZOAJOQSA-N 469.472 3.596 0 40 JHAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)c1 8995245 SMYMJPRFWRCVRG-UHFFFAOYSA-N 462.525 3.593 0 40 JHAB Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9119951 OKECSISQMHTCKH-UHFFFAOYSA-N 489.981 3.813 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NC12CC3CC(CC(C3)C1)C2 9128484 LRZRVCLUCWUVPI-UHFFFAOYSA-N 494.613 3.680 0 40 JHAB CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1ccccc1Br 9263729 RVJXSGSFLMJVRI-ZDUSSCGKSA-N 480.432 3.702 0 40 JHAB Cc1c(CCC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 9305621 KTCAUQGRHUNXKJ-QGZVFWFLSA-N 463.511 3.874 0 40 JHAB CCOc1c(Br)cc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1OC 9353332 ZCKKVIDBYVXEOG-UHFFFAOYSA-N 474.315 3.724 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 9426035 CVWIIYYFHBIFCX-IBGZPJMESA-N 487.622 3.895 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)Cc2ccco2)cc1 9468654 GXEOQPRJVKJFSF-HXUWFJFHSA-N 478.574 3.842 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3nccs3)c3ccccc3C2=O)c1 9539448 MIQCPHQAZVOPKU-HKWRFOASSA-N 482.587 3.814 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1ccc(-n2cnnn2)cc1 9634162 JZPYFNXTURPUCB-OAHLLOKOSA-N 491.529 3.752 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Cc1n[nH]c(=O)c3ccccc13)CC2 9713023 MDNQHCFMBKDPDN-SANMLTNESA-N 455.514 3.657 0 40 JHAB O=C(NCCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccc(Br)cc1 9782329 VRMQULCQPLNQOQ-SFHVURJKSA-N 459.340 3.704 0 40 JHAB Cc1cccc2c(=O)n(CCCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cnc12 10237516 PDEBFZWBMYSKFM-UHFFFAOYSA-N 474.483 3.979 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1cc(Cl)cc(Cl)c1 10300405 XQQFJEUQTDVJNV-GOSISDBHSA-N 487.405 3.801 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSc2ccc(C)cc2)S(C)(=O)=O)cc1Cl 10433893 RXTPQLPHXRRMGS-HNNXBMFYSA-N 457.017 3.720 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c(OC)c1OC 10499974 ZEPOZWZTQXWVKU-UHFFFAOYSA-N 455.536 3.925 0 40 JHAB O=S(=O)(CCCc1ccccc1)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 11907088 MJQWPBDFYHBAFR-JOCHJYFZSA-N 479.023 3.802 0 40 JHAB COCCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 11915346 SLDCSUGINAJIPA-NRFANRHFSA-N 453.491 3.709 0 40 JHAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c4ncccc34)CC2)cc1 12411884 DUHWKHMKRGOLSX-UHFFFAOYSA-N 469.563 3.682 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2nc(-c3cccc4ccccc34)cs2)c1 12568866 DIHVPXTTZFADKP-UHFFFAOYSA-N 494.598 3.582 0 40 JHAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1=O 12749574 OFZBGOSHOXBETC-RDJZCZTQSA-N 463.456 3.592 0 40 JHAB CN(C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 12761032 QXOHHVOADGFYSW-FQEVSTJZSA-N 450.564 3.776 0 40 JHAB CN(C)Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 12771031 DOBGIAQYLUUCDS-UHFFFAOYSA-N 486.037 3.909 0 40 JHAB CCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(Cl)c1OC 12808025 KBCPVFYFCFOIAN-FNORWQNLSA-N 458.942 3.834 0 40 JHAB CN(C[C@H](O)COc1cccc(Br)c1)S(=O)(=O)c1ccc2ccccc2c1 12916929 QQJYWSLOGBJZCE-SFHVURJKSA-N 450.354 3.663 0 40 JHAB C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc2c(c1)OCCO2 13001126 LCXXFJSADDAOEC-HNNXBMFYSA-N 456.495 3.889 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500368 CLTVTRITPGVABC-UKILVPOCSA-N 487.608 3.797 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13501111 YSSOYGPKSNYNDR-VXKWHMMOSA-N 450.587 3.898 0 40 JHAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13508454 RLLOLZVEFARXMX-VWLOTQADSA-N 475.549 3.685 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1Cl 13567116 UFCNZHPZZDMLBZ-OAHLLOKOSA-N 482.986 3.795 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc(OC)c1O 13567313 WSIXOJGXWOYHPK-HNNXBMFYSA-N 453.520 3.568 0 40 JHAB C[C@H]1CN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc3c(c2)OCO3)C[C@H](C)O1 13593586 HLQPRCCQLGLFIM-KBPBESRZSA-N 470.909 3.890 0 40 JHAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c2ccccc2)cc1 14244588 DMMGCBGHFDZXCE-LITSAYRRSA-N 483.568 3.857 0 40 JHAB CCCCCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 14413205 MSQPPVGUGZUQJG-UHFFFAOYSA-N 486.375 3.793 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14871187 QLUXEFLYBKLPNH-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3cc(OC)ccc3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1 15972020 JAEZCXNNEHYLOI-NVQXNPDNSA-N 458.470 3.793 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 16044224 OTDRFYZDERLUKN-UHFFFAOYSA-N 490.585 3.728 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)CCOc3ccc(F)cc3)c2)cc1 16173504 JLOXXELSPSJBEF-UHFFFAOYSA-N 472.538 3.810 0 40 JHAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2sccc2C(N)=O)n1Cc1ccco1 16863735 XXRQMWKLSMYMFA-CYBMUJFWSA-N 483.575 3.875 0 40 JHAB Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135713 IJBIPVDWAAUNHU-UHFFFAOYSA-N 471.496 3.952 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccccc4C)c3N)n2)cc1 17135980 HYOKTRDJSXDZDR-UHFFFAOYSA-N 450.524 3.860 0 40 JHAB CCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)cc1 17270356 FTDKGYZMFGFGSC-UHFFFAOYSA-N 459.521 3.799 0 40 JHAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccccc2NS(C)(=O)=O)cs1 18263447 VDPIKYXLJCPYQE-UHFFFAOYSA-N 475.548 3.565 0 40 JHAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCCO4)n3c2nc2ccccc23)cc1 19962230 JXOVRXWGSFEQGM-HSZRJFAPSA-N 498.539 3.975 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OC 20104793 BQJFOKQWYDMUSI-UHFFFAOYSA-N 459.549 3.630 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 20456586 RLTBPKSDIFGMAX-SFHVURJKSA-N 454.548 3.777 0 40 JHAB CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)NC3CCCCC3)N2C1=O 20643119 BQUIQNJSIRATHZ-NHCUHLMSSA-N 497.665 3.912 0 40 JHAB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccco3)C2=O)c1 20648345 LSLLLLINDWZJSU-QFIPXVFZSA-N 457.408 3.766 0 40 JHAB COc1cc(C(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc(Br)c1OCc1ccccc1 20862493 HNINUKRNAYLVMG-IYBDPMFKSA-N 492.366 3.829 0 40 JHAB COc1ccccc1[C@@H](c1c(O)cc(C)n(Cc2ccco2)c1=O)N1CCN(c2ccccn2)CC1 22698169 VINWKIZQGMMAKH-MHZLTWQESA-N 486.572 3.819 0 40 JHAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 24610262 QMRYZXLVVONZTA-UHFFFAOYSA-N 450.601 3.584 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1S(=O)(=O)N1CCCCCC1 25325481 DQVQHBPVDQKNIQ-IBGZPJMESA-N 473.595 3.644 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 25520939 ZQARLSGAXHWRNN-HOYKHHGWSA-N 485.028 3.704 0 40 JHAB CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)N1CCN(CCO)CC1 31853393 AQKYULZBAHEEFZ-UHFFFAOYSA-N 465.377 3.518 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(Cc3cc(C)on3)CC2)ccc1OCc1c(C)noc1C 32748230 RDVMOWWAHJSQLS-SOFGYWHQSA-N 466.538 3.533 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 32888532 VLORIDSYHVCFGX-RUZDIDTESA-N 495.601 3.558 0 40 JHAB C[C@@]1(CCc2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O 32910532 JCBZTKVNPWODEO-DEOSSOPVSA-N 457.477 3.511 0 40 JHAB 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CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1 12907525 MCABDCNTXCTMMN-OAQYLSRUSA-N 461.547 3.532 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(C[C@H](O)COc3cc(Cl)ccc3Cl)C2=O)cc1 12941960 AOKOUMPFEZDTPO-AOMKIAJQSA-N 467.349 3.685 0 40 JHAB COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1CCCCCC1 13072011 GYBKOKCBBVEJGV-UHFFFAOYSA-N 471.531 3.894 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NCCC(C)C)c1ccc(C)cc1 13501914 BQCPBGQVTQROPH-JOCHJYFZSA-N 474.627 3.549 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13508882 JPRLBDVMIRXUNO-SANMLTNESA-N 471.561 3.585 0 40 JHAB COc1ccc(-c2nc(C)c3c(OCCN4CCCC4)c(C(=O)N4CCOCC4)sc3n2)cc1 13732762 UTDDKVJBWRJDJN-UHFFFAOYSA-N 482.606 3.622 0 40 JHAB 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(c2ccc(Cl)cc2)C1 13857137 YGCTVPQCRPGDFU-FMEPXHLISA-N 476.916 3.610 0 40 JHAB COc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1OC 13942529 PSXQPQVOYNTURW-INIZCTEOSA-N 452.536 3.945 0 40 JHAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC)s1 14081327 CMOFLXVJUQXSDK-UHFFFAOYSA-N 453.391 3.872 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CNC(=O)c1cccc(Br)c1 14157981 GYTYFSASFFIWTH-UHFFFAOYSA-N 455.356 3.640 0 40 JHAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 14659490 VLGGRYBCJDVGOO-UHFFFAOYSA-N 455.561 3.551 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 16507494 WBMJIUMSSOKALX-UHFFFAOYSA-N 473.614 3.529 0 40 JHAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(C)C)cc1OC 16752053 QJCQGSQQXZWZPC-OAQYLSRUSA-N 456.926 3.961 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2csc(-c3ccc(C)cc3)n2)cc1 17939281 WHROJHLCNBPJEJ-UHFFFAOYSA-N 487.603 3.945 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 20042243 JQNYHHRRRIIYLC-UHFFFAOYSA-N 493.585 3.964 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3ccc(C)cc3)c(=O)c2n1 20981557 CZSUHPACVKKSBW-UHFFFAOYSA-N 463.563 3.709 0 40 JHAB O=C(CCc1ccsc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 22629401 RPFWNDHLBTZUAS-UHFFFAOYSA-N 466.934 3.886 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1 22745522 BWNCORICLTXJLZ-QHCPKHFHSA-N 487.581 3.800 0 40 JHAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 22946859 AOCILIPWMLJKRK-AREMUKBSSA-N 476.621 3.716 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23155006 GTIHEWNJTSRSHD-FCHUYYIVSA-N 494.032 3.520 0 40 JHAB CCN(C(=O)[C@@H](C)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C1CCCCC1 23261711 MJRFEQANTBEMHT-GOSISDBHSA-N 468.564 3.831 0 40 JHAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 23469954 HBDKNHBVKWTSBZ-CQSZACIVSA-N 493.917 3.913 0 40 JHAB COc1ccc(N2C(=O)C(=O)N(CN3CCc4sccc4[C@H]3c3cccs3)C2=O)cc1 23855779 SJXCRVJLTJJFQJ-IBGZPJMESA-N 453.545 3.719 0 40 JHAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1[C@@H](C)CC 25389769 UWCMSTRVZRYGAG-HNNXBMFYSA-N 486.565 3.575 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N(C)Cc2ccc3c(c2)OCO3)c1 25862150 HNYQQIVFOLJSQV-HNNXBMFYSA-N 482.002 3.558 0 40 JHAB Cc1nn(Cn2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)c(C)c1Br 27973631 ZPOHVPWSVHWLLE-UHFFFAOYSA-N 477.794 3.581 0 40 JHAB COc1ccc(OC)c(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640407 PTZAIYMRVHJJOB-SJLPKXTDSA-N 470.975 3.771 0 40 JHAB CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc(Br)c1OCC(N)=O 32752176 GWVARUJFPZHDBV-OVCLIPMQSA-N 458.312 3.566 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccccc1OC(C)C 33698956 GUJNNERTZUBFLQ-YMFQVDJJSA-N 468.600 3.647 0 40 JHAB CCN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 39927482 LNHKBUAGIKTFKM-UHFFFAOYSA-N 466.394 3.879 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C)c5C)nc34)n2)cc1 49006640 NBSDDDKJTTYWQZ-UHFFFAOYSA-N 454.490 3.777 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2ccc(NCc3cc4cc5c(cc4[nH]c3=O)OCCO5)cc2)C1 57718151 QQQWDOIBFAFIRI-KRWDZBQOSA-N 463.534 3.691 0 40 JHAB COc1ccc([C@H]2CCCCCN2CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 58160786 YSMBZHCRNYPMHX-CJFMBICVSA-N 451.523 3.766 0 40 JHAB COc1cc(N(CC(=O)N2CCC[C@@H](C)C2)CC(=O)N2CCC[C@@H](C)C2)c(OC)cc1Cl 58265883 ISBHOAFFGWRJTQ-QZTJIDSGSA-N 466.022 3.681 0 40 JHAB Cc1ccc(-c2nsc(NS(=O)(=O)c3c(C)cc(C)c(NS(C)(=O)=O)c3C)n2)s1 65535774 TZYZAWQLOJKADW-UHFFFAOYSA-N 472.639 3.673 0 40 JHAB COc1cccc(CN(Cc2cccc(OC)n2)C[C@H]2COCc3nc4cc(C)ccc4n32)n1 96112405 WKAZHEXNDLMQIM-NRFANRHFSA-N 459.550 3.926 0 40 JHAB biogenic,in-vitro O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100237612 LTSYMGSWVPHCEO-ZBFSRDTNSA-N 490.559 3.900 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 101344713 ZVENPOCPTBEMON-FLFXDLLNSA-N 469.463 3.753 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 103012823 MWYQDKBTXJRUJO-DNRBGDKYSA-N 481.662 3.748 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222447003 SBYYCKLHFJZTIN-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSC1CCCC1 223031917 HJRVWSWEYMWNFP-UHFFFAOYSA-N 454.658 3.594 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1CCCN1CCOCC1 223168911 RCBNAIZYYSNEEB-QZTJIDSGSA-N 467.458 3.600 0 40 JHAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1C(C)C 223315206 FPRTTYNNKGGRJM-LJQANCHMSA-N 474.623 3.947 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223784092 UKMMOWPZUCJXSI-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 223827306 HYOBPVLCNACYHN-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB Cc1ccc(SCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224357902 BGZODQFWYXOAQO-UHFFFAOYSA-N 462.637 3.847 0 40 JHAB COc1ccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1OC 224481181 NOMQDEBEASHZSP-FXBPSFAMSA-N 494.544 3.834 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 224510716 LDIIXTVSCYRJOC-BFUOFWGJSA-N 468.522 3.547 0 40 JHAB CC(C)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)s1 224753041 WKMLBLOIGZHGMD-UHFFFAOYSA-N 469.441 3.998 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224846933 YARYGXORADYYKH-UHFFFAOYSA-N 487.666 3.934 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 226077947 DSFIMUCUBJTIKB-KRWDZBQOSA-N 491.009 3.974 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230020051 ASURZQRPSMSXKP-YCAMKHIRSA-N 453.473 3.980 0 40 JHAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C 260778755 IQVHSXMSJTUICQ-JOCHJYFZSA-N 499.677 3.588 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 260939846 ZSHBJSUDIREKHK-RTWAWAEBSA-N 487.666 3.908 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1ccc(Cl)cc1 408557063 LXAXMWAPQRWHEC-UHFFFAOYSA-N 469.003 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1OC 408561659 URWKWQNOJJARDK-JOCHJYFZSA-N 486.634 3.586 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Br)cc2F)cc1Cl 408604181 LHMIWRCAOYXKRU-JTQLQIEISA-N 479.755 3.946 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(C)c(C)c2)cc1 408616628 ZQNUDCOVSOQIMC-UHFFFAOYSA-N 492.601 3.636 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Br)cc2F)cc1C 408625358 SFZHFCSAWIRDIC-GFCCVEGCSA-N 459.337 3.601 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408639653 GPHMVMLFYOVEBT-MAODMQOUSA-N 464.493 3.772 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@@H]12 408658182 IDXCBDOBHHUTHZ-LDQIIQMXSA-N 464.905 3.837 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(F)cc1 408785863 IUFAZCISSQBWGK-WNPPMXKSSA-N 495.576 3.521 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)cc1 408846744 RRMQKVYLKVCLPJ-FVIVVMBBSA-N 485.565 3.866 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cccc(Br)c1 409194155 OKGOKXASPIYIRJ-UHFFFAOYSA-N 475.364 3.945 0 40 JHAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 409358135 KJJQYWZWKBYNCK-UHFFFAOYSA-N 492.374 3.860 0 40 JHAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N3CCC(c4nnc5n4CCC5)CC3)nc2n1 618164855 TTXBFYFXGWLDDF-UHFFFAOYSA-N 488.621 3.591 0 40 JHAB COCCn1c(=O)nc(O)c2cc3c(nc21)C[C@@H]1CC[C@H]2[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]2[C@@]1(C)C3 1547206050 QCUIPOHXOZRJKP-WBANQPHXSA-N 481.637 3.852 0 40 JHAB CN(C)C(=O)CN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 1565553122 LEVRGACSWXDREH-BJKOFHAPSA-N 494.035 3.725 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCc3ccc(Br)cc3)n2C)cc1 633914 CCICXSMFHXUBTQ-UHFFFAOYSA-N 461.385 3.737 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 842913 PXFNDJTZMNCQRG-XQOSCOKLSA-N 479.532 3.922 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 914398 XHQPADYLFIORMY-JOCHJYFZSA-N 498.601 3.692 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)sc2c1CCC2 948388 IFPKVKLRSVYCDZ-UHFFFAOYSA-N 462.593 3.840 0 40 JHAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)N(NC(=O)c2ccc(Cl)cc2)C1=S 2238226 BWFOVMGBEOUERT-KRWDZBQOSA-N 479.389 3.793 0 40 JHAB CCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OC 2359503 ADVBMKRSYNIMBG-KQWNVCNZSA-N 477.586 3.536 0 40 JHAB CN(CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)S(=O)(=O)c1ccc(Cl)cc1 2664207 BPFQDZWAJGRCEK-UHFFFAOYSA-N 473.986 3.584 0 40 JHAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C)C3)cc1 3006878 NZFIMEOKSYLUBX-UHFFFAOYSA-N 493.651 3.586 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1 3226604 RGJMLOIXBYKLNE-UHFFFAOYSA-N 486.521 3.845 0 40 JHAB Cn1c(CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc(=O)c2ccccc21 3410044 IANRHYVCMVJKJP-UHFFFAOYSA-N 457.486 3.840 0 40 JHAB Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)ccc3c2=O)cc1 4767655 MCHWGFJABPVDOM-UHFFFAOYSA-N 468.557 3.567 0 40 JHAB CCc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135455 OMBNHLHJCRSNKK-UHFFFAOYSA-N 466.607 3.970 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C 8582935 WCTBDMYGSHFUEL-PXDATVDWSA-N 470.577 3.853 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)NCCCn3ccnc3)c3c4c(c(=O)oc23)CCCC4)O1 8791638 LDSLKDOOELJAMB-UHFFFAOYSA-N 465.550 3.557 0 40 JHAB biogenic CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCc3ccccc32)c(Cl)cc1Cl 8825917 CUMKFBRDDZTEDJ-UHFFFAOYSA-N 485.389 3.674 0 40 JHAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1 8981699 AHZRMQIGXSIYOS-UHFFFAOYSA-N 497.552 3.736 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8994943 KMJJKHYXTKVPCY-HSZRJFAPSA-N 489.016 3.975 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c1C 9129450 BXLUYGOOIYZBDL-OAQYLSRUSA-N 466.321 3.765 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3cc(OC)ccc3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1 9129852 JAEZCXNNEHYLOI-ATIYNZHBSA-N 458.470 3.793 0 40 JHAB Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 9130197 YYVPPNLNHZALKZ-UHFFFAOYSA-N 481.526 3.915 0 40 JHAB O=C1CN(C(=O)Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)c2ccccc2N1 9171871 KBYJVPZSNDLSRM-UHFFFAOYSA-N 450.907 3.764 0 40 JHAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(CC(=O)N2CCOCC2)s1 9412287 JKJGBUDVUQSYSG-UHFFFAOYSA-N 468.604 3.583 0 40 JHAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 9434165 DGKQNXXNUMEKCY-OAQYLSRUSA-N 462.521 3.727 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 9590591 MEUTURHGAWDURF-JTPHSUOKSA-N 497.642 3.737 0 40 JHAB CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1OC 9595275 RYVOAKGFZWGVCM-UHFFFAOYSA-N 473.986 3.816 0 40 JHAB Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCCC1 9699108 DVQWMKVUSPESSL-UHFFFAOYSA-N 470.426 3.635 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1S(=O)(=O)N1CCCC1 9703915 UNYLMGGMLSTZQY-UHFFFAOYSA-N 495.605 3.717 0 40 JHAB COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)N2CCCC2)cc1 9739795 FRKDJSJCFKLVHB-VWLOTQADSA-N 468.557 3.961 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2cccc3c2CCNC3=O)cc1OC 9743369 RVYJYISGISULFY-FQEVSTJZSA-N 491.569 3.808 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncnc3sc(-c4ccccc4)c(C)c23)CC1 9861808 JBMANDRHTFBTRB-UHFFFAOYSA-N 469.592 3.782 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 9950785 FALREIUYSMPPHO-UHFFFAOYSA-N 468.487 3.630 0 40 JHAB Cc1ccccc1CN1C(=O)[C@@]2(c3ccccc31)N(c1ccc(F)c(Cl)c1)C(=O)CS2(=O)=O 10273653 CFALLYIMXJQLTB-DEOSSOPVSA-N 484.936 3.949 0 40 JHAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)OCC)cc3)cc2)CC1=O 10461890 JKLUAQSELJBIQJ-IBGZPJMESA-N 451.523 3.703 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(OC(C)C)c2)cc1C(=O)N1CCCCCC1 10543846 YLTCXIBKNLLLPN-UHFFFAOYSA-N 460.596 3.977 0 40 JHAB COc1cc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1 12437708 VVZQGWMBSICPTH-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB COC(=O)c1ccc(CNC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc1 13028923 UMUGFZIMMHDYSG-UHFFFAOYSA-N 475.588 3.580 0 40 JHAB CCc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13028947 NXTGEELDRMNQCF-SQJMNOBHSA-N 477.609 3.657 0 40 JHAB CCOc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 13057300 PPBCTFNHMBIPIS-UHFFFAOYSA-N 466.003 3.594 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc3n(CC(=O)NC4CCCCC4)c4ccccc4n23)C1 13085667 LPNPAFPCWMWCJP-HDICACEKSA-N 482.654 3.730 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Nc4ccccc4)cc3)CC2)cc1 13137117 SNNXAWPUOOSMIW-UHFFFAOYSA-N 465.575 3.651 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(Br)c1 13137281 QBDAJPXNBQNPBE-UHFFFAOYSA-N 483.384 3.510 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc(Cl)c(Cl)c3)C2=O)c1 13138938 SHJIZNOPUSZOFF-QKVFXAPYSA-N 450.322 3.646 0 40 JHAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 13681976 WZUCLGNMQAZZLF-GOSISDBHSA-N 469.563 3.620 0 40 JHAB COc1cc([C@H]2CC(O)=Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O 13682702 UVVWEJUTUZVANM-LJQANCHMSA-N 498.543 3.942 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCC(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 13685966 KQQZMCTZLXCIGF-HXUWFJFHSA-N 466.003 3.909 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 14108546 YNCNFAAZJBXXJL-UHFFFAOYSA-N 455.624 3.695 0 40 JHAB O=C(CSc1nnnn1C1CCCCC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 14129518 FBLMPIQAEGJUNP-UHFFFAOYSA-N 452.466 3.509 0 40 JHAB O=C(COC(=O)c1sccc1-n1cccc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 14246136 AZCMRFPZQPNEFA-UHFFFAOYSA-N 487.603 3.899 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)N1C(=O)COc2ccccc21 15019130 JVVSWEUEVQURMW-MRXNPFEDSA-N 451.552 3.824 0 40 JHAB COc1ccc(CCN2C(=O)c3cccc(N4CCN(C(=O)CC(C)(C)C)CC4)c3C2=O)cc1OC 15066779 VKFAPDVHSLRRPW-UHFFFAOYSA-N 493.604 3.627 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(I)c2)N2CCCC2)cc1 15647201 KGSKKNDAVLNOQE-IBGZPJMESA-N 450.320 3.867 0 40 JHAB COc1cccc(CNC(=O)NC[C@H]2CCC[C@@H](CNC(=O)NCc3cccc(OC)c3)C2)c1 16228005 KHUMHBAFFJHJOL-BGYRXZFFSA-N 468.598 3.809 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccn2)cc1 16789519 DAXVCMHZCMKNTC-UHFFFAOYSA-N 461.503 3.797 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1 18242710 XWTGTJLFUUYMBI-GOSISDBHSA-N 461.444 3.740 0 40 JHAB CCOC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 20150671 JIXWTDPBVVIZQY-RTXPOLOASA-N 458.605 3.562 0 40 JHAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308096 SZRSPVRQWMDKEK-HSZRJFAPSA-N 466.509 3.598 0 40 JHAB CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 20890915 WMRYTCLIIRGFSW-UHFFFAOYSA-N 472.950 3.638 0 40 JHAB CCCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22269744 ORALTJNQKIEHOE-HXUWFJFHSA-N 453.004 3.935 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1OC 23120077 LDGTZYHGGUZKSL-UHFFFAOYSA-N 472.485 3.762 0 40 JHAB COc1ccc(CSc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)cc1 23555570 BSYZBFKPXPZAPA-LBPRGKRZSA-N 496.661 3.606 0 40 JHAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cc3ccccc3[nH]c2=O)NC(=S)N1 24829370 KPVOBNYVBPVENV-SFHVURJKSA-N 469.364 3.722 0 40 JHAB Cc1c(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cnn1-c1ccc(Br)cc1 26555977 IKFPCTWNRRXBRB-GOSISDBHSA-N 451.328 3.963 0 40 JHAB CCCn1c(CCC(=O)Nc2ccccc2F)nc2cc(S(=O)(=O)N3CCCC3)ccc21 27493746 VSEPBVAGSJALCF-UHFFFAOYSA-N 458.559 3.941 0 40 JHAB Cc1nc(C2CC2)nc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c12 32909261 ABMQPRHKEUBFQY-UHFFFAOYSA-N 450.564 3.872 0 40 JHAB CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(c3ccc(Sc4ccc(C)cc4)nn3)C2)CC1 32974809 NIYTUHQOFANFED-LJQANCHMSA-N 483.638 3.890 0 40 JHAB COc1ccc(CNC(=O)c2nc(-c3ccccc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)cc1 35682943 HBUBLNVCTDKXHC-HXUWFJFHSA-N 490.585 3.705 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)c1 48354380 YSGQSXZYGQYXPK-UHFFFAOYSA-N 499.589 3.683 0 40 JHAB Cc1ccc(NC(=O)NCc2ccc(CO)c(F)c2)cc1NC(=O)NCc1ccc(CO)c(F)c1 62566602 VMKBDPLXTOEERP-UHFFFAOYSA-N 484.503 3.901 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(OC)c(Cl)c3)Oc3ccccc32)cc1 64986300 SFPGVTRTDFHJBV-JOCHJYFZSA-N 488.949 3.952 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1/C=c1\sc2n(c1=O)[C@H]1C[C@@](C)(N=2)Oc2ccccc21 71785028 VOVZKQKWFOUKOA-NPLPKRQVSA-N 462.962 3.607 0 40 JHAB COc1cc(NC(=O)C2CC2)c(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1OC 79199779 AFZDANUKWNIVOF-UHFFFAOYSA-N 450.850 3.640 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 100487833 DAYOCFZFXXEMIZ-HWBMXIPRSA-N 474.513 3.759 0 40 JHAB 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(O)cc1 100901945 WAIVVPIJQYNADL-BEZVJNGGSA-N 494.569 3.959 0 40 JHAB COc1ccc(-c2cc3ccc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)cc3oc2=O)cc1 101968687 DQRFYZHSCPBJSJ-MAEOIBBWSA-N 465.502 3.855 0 40 JHAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102763328 RHPRQVORZDVIRZ-TZRRMPRUSA-N 478.476 3.903 0 40 JHAB C[C@H](NC(=O)CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)[C@@H]1C[C@H]2CC[C@H]1C2 106520966 TZTVKUQIRGTLQS-BOSXTWCSSA-N 457.644 3.901 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1 139072633 YWSNOBZTGRVLBX-NQBHXWOUSA-N 497.905 3.989 0 40 JHAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O 205814571 OCGQKDZYTNEHEO-LFIBNONCSA-N 453.358 3.897 0 40 JHAB Cc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1 223193642 ORFLCAASMJHVSB-LOSJGSFVSA-N 461.635 3.876 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2C)cc1 223852720 IPRHTJGUZINMAV-SFHVURJKSA-N 486.615 3.999 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1cc(Cl)c(Cl)cc1Cl 223870760 LBTWUYHWHBNNSN-UHFFFAOYSA-N 453.750 3.911 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 224669014 RSWKQNXBDYCFSN-GFCCVEGCSA-N 461.367 3.654 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1F 224849095 YWGWLUYZXMQUTR-UHFFFAOYSA-N 483.565 3.941 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCCC2)cc1)S(C)(=O)=O 224913235 DTOWSFOEMDXVSK-HNNXBMFYSA-N 451.976 3.742 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=S)NCc1ccc(S(=O)(=O)N(C)C)cc1 225223328 KPAHQNSFAOBXFW-UHFFFAOYSA-N 456.431 3.803 0 40 JHAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)ccc1NS(C)(=O)=O 225415172 QJXAEIBXDKFACN-RBUKOAKNSA-N 460.606 3.700 0 40 JHAB OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CCN(C2CCC(F)(F)CC2)CC1 225427443 SXRBTIJCDCPQGH-UHFFFAOYSA-N 477.625 3.722 0 40 JHAB biogenic,in-vitro COc1ccc2c(c1)[C@@H](NC(=O)C1CCN(S(=O)(=O)c3ccccc3)CC1)CC(C)(C)O2 225472654 BEPWONJYNLJYHO-NRFANRHFSA-N 458.580 3.515 0 40 JHAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOc2ccccc21 226003284 MJAQZFJNPUVJAN-UHFFFAOYSA-N 470.978 3.999 0 40 JHAB Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4cccnc34)C2)nc(C2(C)CCN(C)CC2)n1 257220952 DMXUBNNPDRZYJZ-OAQYLSRUSA-N 473.621 3.648 0 40 JHAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](Cc4ccccc4)NC(C)=O)CC[C@H]3O[C@@H]21 257251854 JSNQWYPWTZWORZ-ABARMWRLSA-N 492.616 3.908 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260973422 MYIGWDRYCXKNPB-UGKGYDQZSA-N 491.629 3.622 0 40 JHAB COc1cccc(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)c1 408662365 XYDJSFOEMREJHF-IHRWGBAVSA-N 490.943 3.642 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)c1 408662963 OJPGRXHWSXZRQW-ITEAAPOESA-N 462.502 3.610 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1 409002929 CMMSQYBVPYXASN-UHFFFAOYSA-N 452.532 3.596 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C 409062064 MSTANEDGVUBCBD-UHFFFAOYSA-N 467.595 3.649 0 40 JHAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)c1 409167263 HRQPNCUTPUTNCU-NRFANRHFSA-N 495.605 3.768 0 40 JHAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Br)c2)sc2c1CCCC2 409172709 GSEVENTYBSPCCJ-UHFFFAOYSA-N 460.371 3.985 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc(F)c(F)c1F 409360430 PVAVTPOJMUEWLE-OVCLIPMQSA-N 460.389 3.885 0 40 JHAB O=C(c1cccc2ccccc12)N1CCC[C@@H](C(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)C1 502787054 GCOBJYYNXHBMRT-NHCUHLMSSA-N 457.578 3.636 0 40 JHAB O=C(CSCc1nc(O)c2c3c(sc2n1)CCCC3)Nc1cccc(N2CCNC2=O)c1 515426979 GOEFNBQWQPSJKX-UHFFFAOYSA-N 469.592 3.677 0 40 JHAB O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCN(c2ccc3ccccc3n2)CC1 615542125 LAUPRZQRRYZLJE-UHFFFAOYSA-N 476.536 3.993 0 40 JHAB CCc1ccccc1-n1cc(O)c(C(=O)Nc2cccc(Oc3ccnc(C(=O)NC)c3)c2)n1 1636782810 RUXWBLCXKDOKPN-UHFFFAOYSA-N 457.490 3.940 0 40 JHAB Cc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1 832040 XESOBAMQJOVCAK-UHFFFAOYSA-N 490.585 3.627 0 40 JHAB Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1 884863 XZBHOJVJERXXIM-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)cc1 913554 OUNSRBWEKQKCQO-UHFFFAOYSA-N 492.553 3.965 0 40 JHAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1 918262 VWQNHSBCRWTKGG-UHFFFAOYSA-N 494.569 3.945 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 922211 ADEDLTGTSGMTSN-UHFFFAOYSA-N 476.580 3.507 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)cc1)N1CCCC1 922993 XOMULZPBVOQDEI-UHFFFAOYSA-N 490.672 3.966 0 40 JHAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 1325546 BZYRNDQTMYAKQL-UHFFFAOYSA-N 478.611 3.915 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSC(=S)N(C)C3CCCCC3)cc2)n1 1860063 JXZZUIIVDWUKCO-UHFFFAOYSA-N 493.680 3.807 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl 2091619 BWXJNZJSDDDJCF-VLIAUNLRSA-N 465.289 3.809 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Br)cc3)N2C(=O)CN1C1CC1 2107539 MBKIHRKTMYIFIY-UGKGYDQZSA-N 450.336 3.778 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1ccc(F)cc1 2185286 IXFFGYGQRHVJCJ-JAORQVBISA-N 486.952 3.599 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1C 2629883 JMINZSQTWPPJKL-UHFFFAOYSA-N 493.541 3.953 0 40 JHAB COc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)Nc3cccc(C)c3)c2cc1OC 2691028 DKYHKNAEPSDMGK-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC[C@H]3CCCO3)cc2c1 6196691 UOJPBBWGJKDONK-HSZRJFAPSA-N 481.618 3.991 0 40 JHAB O=C(COC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1cc(Cl)ccc1Cl 8825369 QTLKMPAJQBXSLK-UHFFFAOYSA-N 498.388 3.774 0 40 JHAB CC(C)OCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1 9159029 GQUOFCZLHZBCSY-QFIPXVFZSA-N 484.936 3.671 0 40 JHAB CCCn1c(CCC(=O)Nc2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9199999 AITUFYAXIKLQMK-UHFFFAOYSA-N 470.595 3.811 0 40 JHAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCCC2)C1=O 9223908 SXZDSCBZURZKBB-DEOSSOPVSA-N 454.958 3.822 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4F)cc3)C2)cc1 9231919 YCNWVCWTVVYFCD-IBGZPJMESA-N 491.519 3.521 0 40 JHAB CCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 9282546 BMRDFRQBJMIRPH-UHFFFAOYSA-N 467.932 3.842 0 40 JHAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)NC[C@H]1COc2ccccc2O1 9350347 RKNRZUDOIUWJKG-HNNXBMFYSA-N 460.353 3.888 0 40 JHAB COc1ccc(C)cc1-n1c(SCC(=O)N2CCCC2=O)nc2cc(Cl)ccc2c1=O 9415445 SFONLVROVURTOY-UHFFFAOYSA-N 457.939 3.597 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4OCC(=O)O)[C@@H]3C2=O)c(C)c1 9500756 IVMLNIBWUHXTQG-GVAUOCQISA-N 472.497 3.818 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9515101 DWHCJLIUVGSGPB-SDNWHVSQSA-N 459.590 3.881 0 40 JHAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)c1ccc(-n2cncn2)cc1 9515644 SKQIAIHVGLIFEL-GOSISDBHSA-N 467.595 3.712 0 40 JHAB COc1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1OC 9519467 OSCCTSLDBGESTB-UHFFFAOYSA-N 491.588 3.603 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 9532510 FNDBIUBETRSBTG-LJQANCHMSA-N 489.553 3.903 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 9539449 BXMNJTFWXUQZHL-UHFFFAOYSA-N 450.582 3.563 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 9592896 XWTKWJATZAHOGM-UHFFFAOYSA-N 481.574 3.878 0 40 JHAB CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 9603897 ONWYVDVJIPGFQL-UHFFFAOYSA-N 486.663 3.852 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)CC2=O)cc1 9667489 YSUJRHYVFXXXGH-HXUWFJFHSA-N 453.970 3.556 0 40 JHAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc(N)c3C2=O)C23CC4CC(CC(C4)C2)C3)c1 9672474 XZSFUCFSLQLSEI-UHFFFAOYSA-N 473.573 3.871 0 40 JHAB Cc1cc(C(=O)CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c(C)s1 9783023 GEUCLDOMUBOIRD-UHFFFAOYSA-N 485.009 3.876 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)NC1CCCCC1 9926962 VXZGXNJOBYOENJ-YSIASYRMSA-N 477.005 3.831 0 40 JHAB Cc1ccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974283 NQROXFHHOKTDGV-UHFFFAOYSA-N 472.954 3.694 0 40 JHAB CCOc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 10540467 BVUBYPXTGCAQJF-UHFFFAOYSA-N 487.666 3.827 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11974328 VKJFMYVAMIFNPQ-RBJSKKJNSA-N 458.558 3.712 0 40 JHAB O=C(NC(=O)c1ccc(F)cc1)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12429017 VWBMDHBQIIIUOO-UHFFFAOYSA-N 474.842 3.582 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCCn1cnc2ccccc21 12490012 FYNUFCUGPLLHIN-UHFFFAOYSA-N 468.623 3.740 0 40 JHAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12583892 SLRPCUKXWYMUTH-WMLDXEAASA-N 492.648 3.921 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nc1 12609114 PLWGIIRRKBKTHD-ZDUSSCGKSA-N 472.430 3.994 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c(-c3ccccc3)noc2C)NC(=O)N[C@H]1c1ccccc1 12689887 WXKJQDOUBNRXQT-NRFANRHFSA-N 461.474 3.678 0 40 JHAB COc1ccc(Br)c(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 12746363 XRBOIUKXLHPWRG-UHFFFAOYSA-N 460.324 3.964 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)c3cc(OC)c(OC)cc3NC(C)=O)n2)cc1 12799421 CXBIBILCIYLGNW-UHFFFAOYSA-N 482.537 3.864 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccnn2Cc2ccc(C(F)(F)F)cc2)cc1 12824871 RFMPSDSBRNGORL-UHFFFAOYSA-N 466.485 3.518 0 40 JHAB O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)NCc1ccc(N2CCCC2=O)cc1 13019017 UPXLXYRVYJKYLW-NRFANRHFSA-N 463.481 3.880 0 40 JHAB Cc1ccc(-c2nc(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)cs2)cc1 13057791 MWAYOKGPZUXCOZ-UHFFFAOYSA-N 455.561 3.681 0 40 JHAB Cc1nn2c(=O)cc(COc3ccccc3NC(=O)COc3ccc(Cl)cc3)nc2s1 13367795 SUICTIMABOJOAG-UHFFFAOYSA-N 456.911 3.709 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13506921 CZDQLHJOFMOIDV-XMMPIXPASA-N 463.534 3.740 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c(C)c1 13507369 MTQSTHQRASUMTL-RUZDIDTESA-N 474.561 3.855 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13679028 ZGOGDDAUMVMSNJ-HNNXBMFYSA-N 485.389 3.961 0 40 JHAB CCOc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc(OCC)c1OCC 14855059 RPTILDSGFGBGQP-HXUWFJFHSA-N 454.523 3.878 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 15436434 GNNIGTDEEVLEKT-UHFFFAOYSA-N 499.614 3.914 0 40 JHAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15970031 UVHGKDWHEYBPHM-CQAGSAPUSA-N 476.964 3.585 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2C)C(C)C)cc1 16021865 JIKTYDXBJBYEMM-OAQYLSRUSA-N 457.548 3.935 0 40 JHAB O=C(CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O 16478733 JELUWSKDUHJUND-ZEQRLZLVSA-N 496.604 3.731 0 40 JHAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011693 YVFGWFKTXVXUFU-UHFFFAOYSA-N 493.886 3.825 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)OCc2cc(=O)n3ccsc3n2)[C@@H]1c1ccccc1OC 19179389 NHZXRFKNOYDZCI-GCJKJVERSA-N 469.563 3.588 0 40 JHAB COc1ccc([C@H]([C@H](C(=O)c2ccc(C(C)C)cc2)N2CCOCC2)N2CCOCC2)cc1 19365963 ALRDOVIOJICJND-CLJLJLNGSA-N 452.595 3.776 0 40 JHAB COc1ccc(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 20110348 UPECYOQKUXIOLN-UHFFFAOYSA-N 480.608 3.618 0 40 JHAB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 20612318 APFKHXCMEWDFGX-GPDUQRLWSA-N 452.595 3.847 0 40 JHAB biogenic CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OC)cc2OC)n2c1nc1ccccc12 20675371 SLRYLPMXZDQNNI-FGZHOGPDSA-N 451.523 3.969 0 40 JHAB CCCCn1c(SCC(=O)N[C@H](C)CC)nc2cc(S(=O)(=O)N(CC)CC)ccc21 20853346 YCOLCZHLDUYWPY-MRXNPFEDSA-N 454.662 3.874 0 40 JHAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)nnc12 21978733 OVWOQPGWHPOHPG-UHFFFAOYSA-N 482.525 3.852 0 40 JHAB COc1cc(CNCCCSc2nnnn2C)ccc1OCc1ccc(F)cc1Cl 22109394 FFRWJZBKLOJNSL-UHFFFAOYSA-N 451.955 3.862 0 40 JHAB COc1ccccc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253500 DKIWUSDFZSPDAT-UHFFFAOYSA-N 470.547 3.931 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)n2)s1 22699332 LISIEOYURFWREU-HNNXBMFYSA-N 463.606 3.890 0 40 JHAB Cc1c(NC(=O)[C@H](C)Sc2nnc(NC(=O)[C@@H]3CC=CCC3)s2)c(=O)n(-c2ccccc2)n1C 23271108 UZAQKVWVZFIQKU-JKSUJKDBSA-N 498.634 3.750 0 40 JHAB O=S(=O)(c1ccc(NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)nc1)N1CCOCC1 23983293 IIFRLQKPAHRLNK-JOCHJYFZSA-N 462.575 3.828 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610824 JRTOJZBSLOHBGV-UHFFFAOYSA-N 478.014 3.659 0 40 JHAB COC(=O)c1cccc2c1CCCN2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 25190383 YQDICSQUTRFEFY-UHFFFAOYSA-N 464.543 3.891 0 40 JHAB O=C1CCCN1Cc1nnc(SCc2coc(-c3ccc(F)cc3)n2)n1-c1ccccn1 26542841 IAKNWBCCFCZDGA-UHFFFAOYSA-N 450.499 3.871 0 40 JHAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCC(c2nc3ccccc3s2)CC1 27099159 MTPQCVDNONBRSI-UHFFFAOYSA-N 468.604 3.597 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc(I)c3)oc2c1 32127209 HUCXVZBSTDZJLZ-UHFFFAOYSA-N 480.287 3.518 0 40 JHAB Cc1cc(I)ccc1NC(=O)COc1ccc(Cl)cc1-n1cnnc1 32646724 UBWOPOKPHJRNTL-UHFFFAOYSA-N 468.682 3.851 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 35900402 DLUITBVSGBNKDB-OXADMNAJSA-N 458.514 3.655 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 40023322 QGTUFMVFFDBYRP-HXOBKFHXSA-N 474.579 3.815 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44875094 SZNYADXXZWGBTK-HSZRJFAPSA-N 461.603 3.673 0 40 JHAB COc1cc(/C=C/C(=O)N[C@H](C)C(=O)O)cc(Br)c1OCc1ccccc1F 62715623 WAZDOERGYRQRHB-ABZNLYFFSA-N 452.276 3.778 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)cc1OC 67322939 VCPWGPSETPWELT-UHFFFAOYSA-N 488.342 3.566 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc(OC)c1 67689463 IXVUFICWAIFAJS-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@H](C)Oc4ccc5c(c4)OCO5)C3)cc2n1 72341292 ORNLWOYGVYMVDQ-KBPBESRZSA-N 476.455 3.823 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)OCO2 89291973 VPLNUIMLIUSDCF-UHFFFAOYSA-N 478.526 3.617 0 40 JHAB Cc1occc1C(=O)Nc1cc(NC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)ccc1F 97160140 NUYXTAOMERSCSL-HBFSDRIKSA-N 460.531 3.644 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 100901586 SGZMIGCRNWUUFO-VXNXHJTFSA-N 460.486 3.764 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 147487006 AOLOXXDPHXSEIF-INIZCTEOSA-N 459.340 3.855 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)sc2c1CCCC2 216347925 SNEJUVGGBLNYDW-UHFFFAOYSA-N 462.593 3.591 0 40 JHAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 218672068 CCVGTPKYBPVLDW-BBTUJRGHSA-N 454.951 3.641 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222473960 GDDHMAZQIXHWHV-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222721574 VLQSCDPWIOLMPG-OAHLLOKOSA-N 481.412 3.884 0 40 JHAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 222959344 PLSNJXUPBVRUFD-DNQXCXABSA-N 455.672 3.995 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222996211 LHJJQYZENWZQQL-XMMPIXPASA-N 487.666 3.711 0 40 JHAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223072489 GSOPYAUDSGMSGU-LEWJYISDSA-N 481.530 3.747 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223688576 YRWDPMDIIZKKRK-JOCHJYFZSA-N 487.666 3.526 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C 223973120 VNVQHUQZXDNOJW-GOSISDBHSA-N 450.988 3.553 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224346171 NMWQGFBPIGXURJ-QFIPXVFZSA-N 494.057 3.684 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 224806768 RSSIBBMFJCKIOI-UHFFFAOYSA-N 494.635 3.558 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1cccc(OC(C)C)c1 224944516 VYZNWGUJMYBAHW-HSZRJFAPSA-N 462.612 3.776 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225028273 ZJNAZGXDMJBJDY-RBBKRZOGSA-N 487.666 3.710 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)c(Br)c1 225433112 XMXKMOUETILZHG-CQSZACIVSA-N 451.336 3.693 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225519170 UGYARCLLTOPKMY-RBUKOAKNSA-N 457.596 3.563 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225528422 NLJULCQFANBERH-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 225794758 JVHLFFVMVVEFDV-MRXNPFEDSA-N 478.636 3.704 0 40 JHAB C[C@H](NC(=O)NC[C@@H]1CCC[C@H](CNC(=O)N[C@H](C)[C@@H](O)c2ccccc2)C1)[C@H](O)c1ccccc1 254566801 NDOPSHDTPFIOSL-AQSJNCQHSA-N 496.652 3.635 0 40 JHAB CN(CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1)C1CCCC1 257244773 IMRSEMMDQAWLKF-RDPSFJRHSA-N 459.606 3.699 0 40 JHAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)on1 257311168 UIGCWRIYNZUPJT-AVRDEDQJSA-N 490.000 3.685 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 261004392 SEGITVKJINAPKR-GOSISDBHSA-N 494.057 3.746 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1)N1CCCC1 408560660 DVWIBYDROZUKIS-UHFFFAOYSA-N 471.320 3.720 0 40 JHAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1 408614639 FVBOELUMXOBEEF-GOSISDBHSA-N 463.559 3.743 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408650546 BMPDSBFWNZQLEZ-AWEZNQCLSA-N 463.303 3.685 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3cccc(OC)c3OC)c2=O)=N1 408927052 OKWXOQZRSSGSGS-PHJXOXRPSA-N 498.626 3.657 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(C(F)(F)F)cc3)c2=O)=N1 409040515 YOWQTOVMBJYYFV-MTGKDYNDSA-N 472.488 3.817 0 40 JHAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)cc1 409357059 IJBWAEFXTOIJIH-NDENLUEZSA-N 454.504 3.858 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)cc1OC 409380516 FYEGJCGAVKHDAQ-UHFFFAOYSA-N 454.548 3.801 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)c2cc(C(C)C)nc3onc(C)c23)Cc2ccccc21 643554075 KGEAJANXZMSFJZ-UHFFFAOYSA-N 463.582 3.985 0 40 JHAB CCOc1ccc(CC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cc1 643579276 ZVYVTEGYGVMJEI-UHFFFAOYSA-N 494.632 3.934 0 40 JHAB Cc1c(NC(=O)CSc2ccccc2C(=O)NCc2ccccn2)c(=O)n(-c2ccccc2)n1C 2624512 OMYUYAKRRPTLKE-UHFFFAOYSA-N 487.585 3.540 0 40 JHAB COc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 2626820 OLISDKRFKNKYQH-OAHLLOKOSA-N 451.504 3.582 0 40 JHAB aggregator CN(C)c1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C(=O)[C@H]32)cc1 3842175 VWZPDNKGMBRYPN-RPWUZVMVSA-N 470.529 3.884 0 40 JHAB biogenic,in-vitro Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)c1 6244732 VTNQADNTIXYTTR-UHFFFAOYSA-N 467.595 3.578 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCCCC2)cc1 6321156 NCRVWAPSEVQSEO-DEOSSOPVSA-N 458.566 3.764 0 40 JHAB COc1ccccc1NC(=O)[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12 8660796 XEDIDQHALWXMSD-MKQKURRLSA-N 459.539 3.879 0 40 JHAB CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4nc(-c5ccc(C)cc5)cs4)CC3)ccc21 8705812 AXPXAKXAWBLDDB-UHFFFAOYSA-N 482.631 3.538 0 40 JHAB CN1CCN(C(=O)c2ccccc2NC(=O)c2cccc(OCCOc3ccccc3)c2)CC1 8723189 LWIOBKTVNNMWCE-UHFFFAOYSA-N 459.546 3.784 0 40 JHAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 8767317 UCSQUGJXYVMQTP-FQEVSTJZSA-N 492.649 3.538 0 40 JHAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1c1ccccc1 8767634 MBKZVNCWZUYCOR-OAQYLSRUSA-N 456.564 3.629 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8869619 UZVSFSGTIQLNGL-SFHVURJKSA-N 459.951 3.838 0 40 JHAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 8917021 ZRVBCISDSHADDO-CBZJRKILSA-N 458.514 3.736 0 40 JHAB biogenic Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)c1 8952433 TXCBQKOXFXPOKS-UHFFFAOYSA-N 474.384 3.547 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)n2nnc4ccccc42)N2c4ccccc4C=C[C@H]32)c(C)c1 9111514 AEWDXOCFAGWXFQ-POTDNYQPSA-N 489.535 3.778 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)nc2c1 9111734 DKEPVTFOPSASBW-QHCPKHFHSA-N 456.589 3.696 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 9120746 VCLUUCWVARIHFA-UHFFFAOYSA-N 451.548 3.815 0 40 JHAB CCCOc1ccc(C(=O)NC[C@@H](C)NC(=O)c2ccc(OCCC)c(OC)c2)cc1OC 9127994 URHIKVRAODHRPK-QGZVFWFLSA-N 458.555 3.830 0 40 JHAB COc1cc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc(OC)c1OC 9152484 UEFKVEYLUCHYOJ-UHFFFAOYSA-N 491.529 3.880 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1 9222100 XLYMBYBTEGAUPS-UHFFFAOYSA-N 461.971 3.809 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(OC(C)C)cc2)c1 9285869 IJEHBVHENZPGCB-UHFFFAOYSA-N 475.611 3.593 0 40 JHAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)n1 9289760 XWVZNWQCRIZECW-VXGBXAGGSA-N 465.004 3.844 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9302352 RWCPEUOHMCZJAB-GFCCVEGCSA-N 462.576 3.732 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(-n2cnnn2)cc1 9337413 ACGBOHTYKYPJLD-UHFFFAOYSA-N 488.451 3.734 0 40 JHAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CSC3)cc1C 9391623 TWUZSIAXQAHYLL-UHFFFAOYSA-N 456.593 3.739 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1 9446173 YGFZUJXSGVKTPX-WKOMVXTHSA-N 456.420 3.889 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(C)cc3C)CC2)cc1 9455402 APOXJYZVLIBBSH-DEOSSOPVSA-N 483.634 3.642 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2cccs2)n1-c1ccccc1 9469156 FAXBQXHGDPTDDF-UHFFFAOYSA-N 468.585 3.933 0 40 JHAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)sc2c1CCCCC2 9507000 IVPCBKLVBHOBHH-DEOSSOPVSA-N 469.563 3.518 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccc4c(c3)OCO4)o1)O[C@H](C)C2 9743180 ZGQPEOHMBGUZOB-CYBMUJFWSA-N 469.519 3.596 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 9747969 OVLXIRWOHCBHLQ-IBGZPJMESA-N 478.014 3.645 0 40 JHAB O=C(NCCc1cccs1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9790420 GBWITATVDORCDB-UHFFFAOYSA-N 458.561 3.683 0 40 JHAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)COc2ccc(Cl)c(C)c2)c1 9908027 BQYAKTFNZMYENV-UHFFFAOYSA-N 459.974 3.985 0 40 JHAB C[C@@H](SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2[nH]1 9931250 GZZAYKLNVFWMBY-OAHLLOKOSA-N 466.563 3.963 0 40 JHAB CCOc1ccc(NC(SCC(=O)Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974164 RKSCVLNPKZIUAZ-UHFFFAOYSA-N 496.589 3.748 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)C2=O)cc1 10021111 JYFPXUWTRWCVNV-WXVAWEFUSA-N 486.528 3.742 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1S(=O)(=O)N1CCCCC1 10022075 LUYOFFSZRZJIDT-UHFFFAOYSA-N 499.589 3.763 0 40 JHAB O=C(C1=Cc2cc(Cl)ccc2OC1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 10219985 FIIDXYRSVJLQDB-UHFFFAOYSA-N 483.355 3.664 0 40 JHAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc(Cl)c1OCC(N)=O 10842994 YKYGZHYCUVOQMH-UHFFFAOYSA-N 459.911 3.523 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)ccc21 11172717 ICIONJQACBDJIV-YUNKPMOVSA-N 472.950 3.867 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)c1 12478018 NOCAWKAXTNHRLS-JOCHJYFZSA-N 476.537 3.832 0 40 JHAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Br 12690871 ZFSOBCPGTJNAAQ-UHFFFAOYSA-N 497.411 3.871 0 40 JHAB Cc1ccc(C(=O)O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccco1 12720804 JLHRZRGZFCGVHG-HXUWFJFHSA-N 475.545 3.730 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(COc3ccc(Cl)cc3)n1C)OCO2 12811547 IQFSLBXCWFPWSU-UHFFFAOYSA-N 474.926 3.710 0 40 JHAB COc1cccc(-c2nc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cs2)c1OC 12821714 YDWBGRFHIRMEMZ-UHFFFAOYSA-N 461.565 3.638 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)sc(C(C)=O)c1C 13058673 IBZHINGFNZCEDX-KRWDZBQOSA-N 472.563 3.983 0 40 JHAB CCCn1c(CCC(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13098976 QYNDPXURGQAADB-UHFFFAOYSA-N 466.607 3.753 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498942 RVGFLUALERGKLS-JOCHJYFZSA-N 454.619 3.858 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(c2cccc(C)c2C)CC1)S(C)(=O)=O 13677706 LCRXRPAXOZCNTD-LJQANCHMSA-N 464.031 3.769 0 40 JHAB O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 13961339 VXRCLORIPTYVJG-KNPMLCFXSA-N 450.720 3.809 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c5c(cccc35)CC4)C2)cc1 14022861 GQXDSKUFPAWLFL-IBGZPJMESA-N 450.560 3.986 0 40 JHAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCc4nnc5n4CCCCC5)cc3)ccc12 14234500 BHSAFUAGIMVHJW-UHFFFAOYSA-N 472.545 3.971 0 40 JHAB CCCc1cc(=O)oc2cc(OCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)ccc12 14287236 RYGMLRQSLOFBPV-SFHVURJKSA-N 457.548 3.785 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 14412679 MPLFVMNXCDPTCW-UHFFFAOYSA-N 465.575 3.969 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 14462518 RDPPTKHPMCQAKR-CQSZACIVSA-N 493.632 3.515 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959273 FKJSGNLOBVBLTD-ZRIOWSNCSA-N 479.580 3.509 0 40 JHAB biogenic Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)cc1C 16840176 RBIIAHZEHCTISQ-UHFFFAOYSA-N 492.620 3.751 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1 17246704 VJJITDRFWDQTQD-ROUUACIJSA-N 495.601 3.795 0 40 JHAB Cc1c(NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(=O)n(-c2ccccc2)n1C 17303460 JASYGVWCRTUNID-UHFFFAOYSA-N 454.943 3.698 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 19220779 QGHCWLWUMMJDSL-VWLOTQADSA-N 475.641 3.978 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(Br)cc2)cc1Cl 20015259 BBOOYTLYPOQEIT-CYBMUJFWSA-N 489.819 3.999 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1Cl 20018125 PCHIGEZGPFRNRK-NRFANRHFSA-N 462.999 3.943 0 40 JHAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308828 KUGQRNBOFIMYMB-QHCPKHFHSA-N 498.963 3.731 0 40 JHAB COc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)N(C)CC3)OCO2 20411754 ZUZDQSZIJREPKL-HSZRJFAPSA-N 455.518 3.625 0 40 JHAB biogenic Cc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 20572314 CLFFACUDHRYEBL-APSVEGKFSA-N 494.526 3.783 0 40 JHAB COc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253586 PUMCCXRKJVHBOW-UHFFFAOYSA-N 497.573 3.881 0 40 JHAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(I)cc1F 22567607 IFYAJXSGQBPTCH-UHFFFAOYSA-N 460.268 3.574 0 40 JHAB O=C(CN1CCCN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)CC1)N1CCCC1 22921957 CQRHVOZLWHFYFN-UHFFFAOYSA-N 494.640 3.797 0 40 JHAB O=C(NC1CC1)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 23026432 JVMJXQBVGPQJLK-UHFFFAOYSA-N 482.558 3.724 0 40 JHAB C[C@@H](NC(=O)COC(=O)COc1ccccc1Cc1ccccc1)c1ccc2c(c1)OCCO2 23262332 MXIJQLYOHGMRBH-LJQANCHMSA-N 461.514 3.848 0 40 JHAB CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 24171467 IGNZWWJWUCFAKX-UHFFFAOYSA-N 457.003 3.880 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(-n5ccnc5)nc4)c23)C1 25062210 CKUVNVNRMABPKH-QGZVFWFLSA-N 475.622 3.841 0 40 JHAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nnc2ccccn12)c1ccccc1Cl 25257076 ZQVGUVIFTDRSIB-OAQYLSRUSA-N 472.936 3.522 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 27379405 KCVDPHWPVLQMQI-SAPNQHFASA-N 469.607 3.724 0 40 JHAB CNC(=O)C1CCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccc(OC)cc2)CC1 29161796 GJPPLTMAUQILGY-MHZLTWQESA-N 484.600 3.984 0 40 JHAB COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@H]2C(=O)c2ccc(F)cc2)cc1 32597977 CSLDQQZKEWBLDE-DAYGRLMNSA-N 473.503 3.552 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c1C 32640330 KMCGPVUDTIATMY-OALUTQOASA-N 464.012 3.670 0 40 JHAB CCCCc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 32910565 FMHFIHIIGHHIOV-KDURUIRLSA-N 484.622 3.816 0 40 JHAB C#CCOc1cc(Br)c(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OCC 33665423 KBNNOLKBVPTPHA-OQLLNIDSSA-N 473.279 3.955 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6)=NO[C@H]45)[C@H]3C2=O)cc1 33821756 XQYBPCQHQHENLL-MGKGBGQOSA-N 464.905 3.691 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc(C(=O)O)o1 34718200 DWWFWCVAOBLMEM-GIJQJNRQSA-N 475.475 3.553 0 40 JHAB O=C(N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21 35529569 NHNOPJNRVODSCV-RPWUZVMVSA-N 468.509 3.882 0 40 JHAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccncc4)c(=O)n31)c1ccccc1CC2 40033110 LEVQJYVFBGURDP-QKSFETHESA-N 451.551 3.722 0 40 JHAB COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 43743050 KGSVEJBVASUCGS-WWQFTLRMSA-N 465.509 3.652 0 40 JHAB biogenic COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)CC(=O)Nc2cc(C)on2)c1 46843810 JROYJLOBRTXHCK-UHFFFAOYSA-N 459.506 3.614 0 40 JHAB Cc1oc(-c2cccc(Cl)c2)nc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N 49004454 BKRJIZKYHSGPOX-UHFFFAOYSA-N 466.885 3.549 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2C)c(=O)c2sccc21 57493423 VNEXDPMXLVEPBG-UHFFFAOYSA-N 453.495 3.699 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 64985897 XZYSPHYYDDKLJP-DEOSSOPVSA-N 494.569 3.993 0 40 JHAB COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(C)cc2)c1 79112332 UXBGOOATMDNBGL-DEOSSOPVSA-N 499.614 3.915 0 40 JHAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2ccccn2)N2CCN(CCO)CC2)c1C 84718201 VKNHWITZIRFHJP-HSZRJFAPSA-N 450.608 3.712 0 40 JHAB COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 89888071 BIPDIPRTMIKCBO-UHFFFAOYSA-N 462.568 3.675 0 40 JHAB CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1C(=O)Nc2ccccc2-c2ccccc21 95567272 OJPLJFIFUQPSJR-MRXNPFEDSA-N 469.410 3.803 0 40 JHAB Cc1cc(=O)oc2c3c(cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c12)OC(C)(C)CC3 100783964 MYFWYMUMGWMICB-IYBDPMFKSA-N 457.523 3.591 0 40 JHAB O=C1C[C@@H](N2CCN(Cc3ccc(Cl)s3)CC2)C(=O)N1c1ccc(Br)cc1 101076742 ZNJKQXCLBZTHOY-MRXNPFEDSA-N 468.804 3.614 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 101164953 QCISHFNWUIQLRX-FQEVSTJZSA-N 453.568 3.682 0 40 JHAB Cc1ccc(C(=O)[C@@H](C)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 101224816 FDMKMXBBGHTKMZ-SARZVDSASA-N 483.564 3.774 0 40 JHAB COc1ccc(OC)c(C2=NO[C@H]3C(=O)N(c4cc(C(F)(F)F)ccc4Cl)C(=O)[C@H]23)c1 102559412 JKERCTWJTQUDMW-NVXWUHKLSA-N 454.788 3.669 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 104830409 YKWGUDUGGUQADH-RCKPJBRKSA-N 477.564 3.793 0 40 JHAB O=C1CC[C@H](C(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)N1 107466871 DEVFVYMIUVABMX-JOISMZSMSA-N 457.530 3.631 0 40 JHAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 108116958 PYKATGHVGAATHX-AWEZNQCLSA-N 466.592 3.955 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222643194 QRZBEBVHFCGYLQ-HXUWFJFHSA-N 495.645 3.938 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223679945 LFXWHDXGNVZRFZ-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB Cc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 223723360 QXUHIYOPRBVCLS-UHFFFAOYSA-N 456.539 3.833 0 40 JHAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 223723474 FKOCWVQZKFYNLS-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224125887 IMAAILJEJGTCGT-HSZRJFAPSA-N 485.650 3.627 0 40 JHAB COc1ccccc1OCCNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 224325613 JKGGLEPJYNXBCG-UHFFFAOYSA-N 478.636 3.647 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)Cc1ccccc1Cl 224379590 NSLDMWJWVCETPZ-UHFFFAOYSA-N 461.436 3.805 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224632201 WJUFFMSWDCRQBJ-VWLOTQADSA-N 499.677 3.524 0 40 JHAB COc1ccc2c(c1)CCC[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224824469 LPYXQGRXOQALMX-KRWDZBQOSA-N 478.983 3.808 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2OC)cc1 225143859 ANBJGQSSBXPHTH-SILNSSARSA-N 452.532 3.731 0 40 JHAB CCN(CC(=O)Nc1c(C)cc(Br)cc1C)S(=O)(=O)c1ccc(OC)cc1 226073525 YJKXOIKJMOEQQQ-UHFFFAOYSA-N 455.374 3.724 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226086772 DUYYTQMTWUXNPX-KRWDZBQOSA-N 486.594 3.878 0 40 JHAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 248268000 YQDIDOVHOJBEOF-GQNXPXPTSA-N 476.964 3.583 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1 260710443 HJTHYSYQGPVFDS-IFMALSPDSA-N 495.697 3.505 0 40 JHAB CCCc1sc2nc(SCC(=O)N3CCOCC3)n(-c3ccc(F)cc3)c(=O)c2c1C 409110380 VNXFKIBCXYWBPV-UHFFFAOYSA-N 461.584 3.798 0 40 JHAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 409190653 UPOBCMNRWXXMQO-UHFFFAOYSA-N 498.626 3.703 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1 409409058 MJCSWASHEUCPMB-UHFFFAOYSA-N 451.372 3.807 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1N1CCO[C@H](c2ccc(F)c(F)c2)C1)c1ccccc1 589592616 LKCNCBKBLMSRGN-QFIPXVFZSA-N 482.512 4.287 0 40 JHAB O=C(CCCN1CCCC1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565627 KPTMRBGRWMFBST-UHFFFAOYSA-N 455.643 3.783 0 40 JHAB CN1CCN(C(=O)c2cncnc2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O 643567710 RIVQBPNGRPCUMD-UHFFFAOYSA-N 493.567 3.736 0 40 JHAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)C1CN(C(=O)C(C)C)C1)C2 643588140 BBDLYFVYXKMUTR-RPWUZVMVSA-N 454.659 3.824 0 40 JHAB COc1ccc(-c2nc(-c3ccc4c(c3)n(C)c(=O)n4C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547200738 BKMDPNHQSWZYCE-UHFFFAOYSA-N 458.474 3.577 0 40 JHAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c12 874639 YUNWQORJJZHBPY-UHFFFAOYSA-N 468.598 3.897 0 40 JHAB CCOC(=O)C1=NN(c2ccc(OCC)cc2)C2=NC(C)=C(C(=O)OC)[C@H](c3ccc(C)cc3)N12 2181284 YTFINOJAEIOGSS-QFIPXVFZSA-N 476.533 3.950 0 40 JHAB O=C1[C@H]2C3C=CC([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]31 2305535 LGSCZYAJYQFHDG-ICDVORIESA-N 467.308 3.721 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)NC[C@H]2CCCO2)cc1 2461022 RPUXSZPDAABDOR-OAHLLOKOSA-N 478.617 3.932 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1 2658602 HOXYAQNEUYGXDR-UHFFFAOYSA-N 450.944 3.700 0 40 JHAB aggregator O=C(Nc1cccc(Br)c1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 3007634 DJDGZIXVAIOCQS-UHFFFAOYSA-N 454.324 3.848 0 40 JHAB COc1ccc(-c2csc(Cc3nnc(N4CCOCC4)n3-c3ccccc3)n2)cc1OC 3264311 MTIRFWIERSCBBQ-UHFFFAOYSA-N 463.563 3.835 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(OC)cc1 6078353 OXUDVBRQOPEPPG-UHFFFAOYSA-N 496.633 3.849 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C2CCCC2)cc1 6195192 JYVHETRZIQCSDX-UHFFFAOYSA-N 484.574 3.847 0 40 JHAB CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6195325 RXKWTHAWCIRWRL-UHFFFAOYSA-N 499.633 3.857 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCCCCC2)cc1 6410104 JIIVUVFHROZEAD-XMMPIXPASA-N 458.566 3.845 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N[C@]2(/C=C/c3ccccc3)CC(=O)N(C3CCCCC3)C2=O)cc1 8382923 LJFKHSPXELENJM-VRAYXWLRSA-N 481.618 3.893 0 40 JHAB O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)c(F)cc12 8596296 GNZDBNKWPFQQCR-UHFFFAOYSA-N 496.535 3.997 0 40 JHAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)oc2c1 8612429 COOPRUYFUZDQSE-CQSZACIVSA-N 452.532 3.813 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(Cl)cc1F 8824810 PBNCDDKZJNNOPZ-SECBINFHSA-N 483.732 3.635 0 40 JHAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccccc2I)CC1 8832554 AZSRPBGILKNCES-UHFFFAOYSA-N 463.319 3.602 0 40 JHAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1 9012789 GOHCKOIWBZEZED-SFHVURJKSA-N 457.578 3.912 0 40 JHAB CCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)c1 9152126 HOTFDZJIJGQNDC-UHFFFAOYSA-N 456.593 3.802 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 9167546 QFOGZOCNQOIWHY-FQEVSTJZSA-N 469.607 3.627 0 40 JHAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9219017 MSCBFOQMCVJUFE-LLVKDONJSA-N 492.026 3.816 0 40 JHAB Cc1cc(C)n2c(SCC(=O)c3cc(C)n(C[C@@H]4COc5ccccc5O4)c3C)nnc2n1 9252431 MRBVYMIVUCNWLW-GOSISDBHSA-N 463.563 3.974 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN12 9331352 VJHOKVMYCNDOMR-MKXGPGLRSA-N 489.746 4.000 0 40 JHAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Cl)cc2Cl)cc1 9382019 QAAREMIJBJJGQK-UHFFFAOYSA-N 490.372 3.842 0 40 JHAB O=C1CN(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c2ccccc2N1 9468334 HZHIDNHMALDWME-UHFFFAOYSA-N 461.572 3.997 0 40 JHAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1ccccc1S(=O)(=O)N1CCOCC1 9469115 NRKSJBFGVUHNOE-UHFFFAOYSA-N 489.597 3.646 0 40 JHAB CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(C)c(Cl)cc2OC)cc1OCC 9591089 STZNBAAGFIHBEB-UHFFFAOYSA-N 463.962 3.963 0 40 JHAB Cc1ccccc1CN(c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)S(C)(=O)=O 9601218 QUEPKYWXMJWMPI-UHFFFAOYSA-N 463.603 3.924 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c1 9715056 AEGXEZRDQUCLNB-UHFFFAOYSA-N 451.504 3.512 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(-c3cccnc3)s2)c1 9729187 DJIPDIWROAKJAC-UHFFFAOYSA-N 451.961 3.536 0 40 JHAB COc1ccc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 9831553 RZTAEOGENYCVSW-UHFFFAOYSA-N 467.529 3.867 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 9884315 FUGYLVPIMQMSNK-GOSISDBHSA-N 456.296 3.830 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)cc2)Cc2ccccc2)cc1C 10301510 LAPKKHPEZBULAU-UHFFFAOYSA-N 482.602 3.910 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1C 10443672 DTSGBGOOZKUAQY-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB CC(C)[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2[nH]1 10517076 FVYBLCGFUMFKMR-IBGZPJMESA-N 486.502 3.749 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnnn2Cc2ccco2)cc1 11678597 RZJWBQGDZCCQQJ-OAHLLOKOSA-N 478.534 3.695 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(NC(=O)C(C)(C)C)s2)sc2c1CCC2 12139834 VHRQCRDUZUIUDQ-UHFFFAOYSA-N 468.626 3.980 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1 12482476 QVDSNQRWPMLEDG-NLFFAJNJSA-N 489.601 3.871 0 40 JHAB Cn1c(CNC(=O)c2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccc21 12547888 RXIOGUIZYUMRRR-UHFFFAOYSA-N 456.474 3.582 0 40 JHAB O=C([C@@H]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 12742076 JCZLNFBMOQZKOK-LEWJYISDSA-N 487.629 3.922 0 40 JHAB Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 12787305 VCMBIPYDMJFPLG-UHFFFAOYSA-N 458.506 3.578 0 40 JHAB COCc1c(C(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)sc2cccc(F)c12 12796651 FEWCSWGMUGIQHT-UHFFFAOYSA-N 455.555 3.892 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)sc(C)c1C 12910977 QRCRQJZNJAMXKV-UHFFFAOYSA-N 454.545 3.718 0 40 JHAB COc1ccc(-c2nc3c4ccccc4n(CC(=O)Nc4ccc(C)c(C)c4)c(=O)n3n2)cc1 13015704 QJZPGJQDVKONLR-UHFFFAOYSA-N 453.502 3.975 0 40 JHAB Cc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 13042490 JFRAGCMKJWTZKZ-QGZVFWFLSA-N 478.515 3.748 0 40 JHAB CCCc1ccc(NC(=O)CSc2nc3cc(C(=O)O)ccc3c(=O)n2C[C@@H]2CCCO2)cc1 13053662 LGFQPOFXKGHQND-IBGZPJMESA-N 481.574 3.957 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 13075708 JYWGSKSSRZRNST-FZKQIMNGSA-N 473.378 3.867 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1 13098552 OYDBCJZUCKMHEB-OAHLLOKOSA-N 477.546 3.848 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 13164075 NDBKQYKSYZMFKH-QFIPXVFZSA-N 454.571 3.534 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccccn1)N(C(=O)[C@]1(C)CC(=O)N=C2C=CC=CN21)C1CCCCC1 13563931 IFVOXCRXXXMBCQ-HOFKKMOUSA-N 477.609 3.672 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1 13579056 ZWZQUIXNKPIKLD-NHCUHLMSSA-N 464.518 3.958 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681864 ZLQMHLPEIKKJKU-HSZRJFAPSA-N 452.532 3.740 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14067745 XJUJESKVSCWCSR-UHFFFAOYSA-N 492.041 3.623 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)Nc3nc(CN4C[C@H](C)C[C@@H](C)C4)cs3)c(C)n2n1 14529399 KOSUZZMMLKKSAO-ZIAGYGMSSA-N 473.672 3.969 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)c(C)c1 15019805 XMXSPSTVQFZDAT-UHFFFAOYSA-N 473.624 3.612 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)Cc1ccccc1-2 15982797 DQSZAKFOCIWTBK-UHFFFAOYSA-N 462.571 3.850 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCOc1ccc(C(C)(C)C)cc1 15989802 GUVNXQNCSPJDDG-UHFFFAOYSA-N 490.622 3.811 0 40 JHAB CN1C(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4cccc(Cl)c4)c3)cc2C1=O 16016958 NNXSARWHCWAYQX-UHFFFAOYSA-N 483.933 3.643 0 40 JHAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 16227496 HILXPONKNPRQTI-UHFFFAOYSA-N 454.548 3.576 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NC(c1ccccc1)c1ccccc1 16477788 SILBUDZRVVUZLI-UHFFFAOYSA-N 450.560 3.756 0 40 JHAB CCc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16742246 INAHMFYXVXYCPV-HSZRJFAPSA-N 450.510 3.762 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1OC 16841581 WXANETVUWMAGCH-UHFFFAOYSA-N 477.590 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1 18113990 QWESKIXTFQUYJD-UHFFFAOYSA-N 482.558 3.547 0 40 JHAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc5nsnc45)cc3C2=O)c1 19107439 WFOOGPQYUHTCNF-UHFFFAOYSA-N 486.509 3.904 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20011350 MEHBMGBRSXAIDJ-SFHVURJKSA-N 490.622 3.913 0 40 JHAB CC(=O)c1cccc(N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)c1 20037043 JTJXELPMOSJKOH-RUZDIDTESA-N 450.560 3.869 0 40 JHAB COc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)c1 23126313 FJMRQBHIMQUDSU-UHFFFAOYSA-N 481.306 3.975 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O)NCCc1ccccc1 23126334 IWNHOMZFNBWVFE-UHFFFAOYSA-N 479.334 3.687 0 40 JHAB O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)NCc1ccc(CN2CCOCC2)cc1 23880883 YTRRGURGGRZDDY-UHFFFAOYSA-N 460.530 3.784 0 40 JHAB C[C@@H](c1ccccc1)N1CCN(C(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)CC1 24829645 WKHGLTSPKQWNHB-KRWDZBQOSA-N 463.409 3.769 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccccc3)o2)NC(=O)N[C@H]1c1ccc(C)o1 24839388 NYMYLRQFMIQFHM-QFIPXVFZSA-N 480.473 3.788 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)cc2c1 26100180 OYKRLKGAAMMTLA-UHFFFAOYSA-N 456.656 3.568 0 40 JHAB O=C(NCCOc1ccccc1F)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1 29979740 QDLUIGODDGBAQS-UHFFFAOYSA-N 470.360 3.870 0 40 JHAB CCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1S(=O)(=O)N(C)C 32421704 LLYVYNMWPQMXNE-UHFFFAOYSA-N 474.579 3.557 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 32640126 SHCFCNCSMXLZJZ-ROUUACIJSA-N 464.012 3.670 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)cc2)cc1 32772869 OEGAHXLPTIYDNP-MRXNPFEDSA-N 465.531 3.792 0 40 JHAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCc3cc(C)no3)c2)cc1Cl 32829656 MIZKZEDBVPKECM-UHFFFAOYSA-N 480.926 3.836 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C[C@@H](O)CO[C@H](C)c4ccc(Cl)cc4)CC3)n2)cc1 32894942 VRIFGXNCMPEJCT-AUSIDOKSSA-N 471.001 3.955 0 40 JHAB COc1ccc(OC)c2c1CN(C(=O)/C=C/c1csc(N(C(C)=O)c3ccccc3)n1)C[C@H]2O 32902685 HTOIXZZTTIMQNW-RGFVMQALSA-N 479.558 3.934 0 40 JHAB COC(=O)c1c(C(=O)OC)c(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n2c1CCC2 32915885 FESUNDOIKQAWLN-UHFFFAOYSA-N 472.494 3.614 0 40 JHAB OCc1ccc(OCc2ccc(I)cc2)c(I)c1 34772835 UTKYRAGXBYVJHL-UHFFFAOYSA-N 466.056 3.967 0 40 JHAB COc1cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(F)cc2)cc(OC)c1 35372957 IVTLWYNUFXSISI-UHFFFAOYSA-N 470.570 3.838 0 40 JHAB CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1nc2ccccc2c(=O)[nH]1 35388115 ULNULCXMOPKSMY-SFHVURJKSA-N 463.588 3.856 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN([C@@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1=O)C3 36359075 MDTHAVOXYVEOGQ-HXUWFJFHSA-N 459.424 3.765 0 40 JHAB biogenic COc1ccc(-c2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)cc1OC 36397383 WATWLCSYOMLFDN-UHFFFAOYSA-N 464.547 3.948 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCCC(=O)OC)n2-c1ccccc1OC 39985657 IUSKMRWMOBFTPP-UHFFFAOYSA-N 477.608 3.720 0 40 JHAB Cc1ccc(-c2noc(Cn3ncn4nc(-c5ccc(Br)cc5)cc4c3=O)n2)cc1 49004333 LEOBEDYDNMSCJV-UHFFFAOYSA-N 463.295 3.727 0 40 JHAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473094 LLKRRAHGJLSNRB-UHFFFAOYSA-N 463.921 3.902 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@H]2CCN(c3cc(Cl)ccc3C)C2)C(C)C)cc1 62613851 UKPWNXVBLSOOHN-JPYJTQIMSA-N 494.057 3.603 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(C(=O)Nc3nccs3)cc1)CC(O)=N2 72406038 MCMOHEVNFIWISZ-AWEZNQCLSA-N 471.506 3.679 0 40 JHAB C[C@H](C(=O)N1CCCCCC1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 96126369 BBZGUQGRNRPBRG-MRXNPFEDSA-N 474.955 3.706 0 40 JHAB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccccc1 96318684 BIVFPLDPSWNIAH-KRWDZBQOSA-N 463.968 3.544 0 40 JHAB COc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 102855552 XEDIDQHALWXMSD-IUHILOBXSA-N 459.539 3.879 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223103289 RXBRBFMYOWNUCZ-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223577476 RLRJWJZXTXKUSK-QHCPKHFHSA-N 487.666 3.739 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223744133 YNGGUMBWCXDHFS-DHIUTWEWSA-N 478.574 3.585 0 40 JHAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(I)c2)cc1 223983755 BAHVOWSBAHXQOC-UHFFFAOYSA-N 475.348 3.610 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224230751 WBYRJBSDVRXULR-VXNXHJTFSA-N 479.621 3.502 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)c1 224623904 GVNSNONNUPXCQF-UHFFFAOYSA-N 460.581 3.707 0 40 JHAB COc1cccc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224692757 DTOGUZIGTJWVQE-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c1 224727325 OJUNUMDEEPLUSI-MRXNPFEDSA-N 493.398 3.787 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c1 224756889 PVVWFCUFMKWVAS-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB CC(C)Oc1ccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1 224905903 GZNFDMBGCHMZDK-UHFFFAOYSA-N 469.003 3.869 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224938431 YOZXCYLHOLERMR-HSZRJFAPSA-N 468.594 3.979 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225218838 UBGJXXRPIXPXKS-UHFFFAOYSA-N 457.364 3.918 0 40 JHAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 225455347 LIRPAXWMFDGNGH-JOCHJYFZSA-N 493.629 3.824 0 40 JHAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225719367 IZHFVXXBWUZQER-NSHDSACASA-N 482.971 3.501 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 226000051 DVMWUMYQZRYBDB-UHFFFAOYSA-N 460.596 3.652 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC(Cc3nccnc3-c3ncc[nH]3)CC2)ccn1 257307290 SYASYZXIUGTAGP-UHFFFAOYSA-N 468.561 3.956 0 40 JHAB Cc1nn(C)cc1CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257315813 VCWQCTJTZSQFAS-FBZFJNBBSA-N 481.593 3.816 0 40 JHAB CCn1c(CCCC(=O)N(C)C[C@@]2(O)CCN(c3cc(C)nc4ccncc34)C2)nc2ccccc21 257332970 XZMOGDAXWOBHCT-NDEPHWFRSA-N 486.620 3.730 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)c3cccc(OC)c3)C2)cc1Cl 260737198 KHOISRRWZSFVMS-INIZCTEOSA-N 466.987 3.811 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 260805422 CRVHMCDANQRGPH-MHECFPHRSA-N 466.559 3.670 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 260926920 VRMVEEZMFDRHIR-UXHICEINSA-N 491.629 3.704 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408664129 NPWAEALHELYAAL-KRWDZBQOSA-N 470.481 3.844 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1 408669525 WJNVDHYNVXTZQJ-MRXNPFEDSA-N 489.366 3.999 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1 409136606 XTOJEVXEYVSFGD-MOPGFXCFSA-N 495.601 3.979 0 40 JHAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)c1 409156597 KTTRGUOKTHFYII-RQZCQDPDSA-N 458.517 3.547 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 409268189 RIAJFWIDNSHAEA-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB COc1ccc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCn1ccnc1 585282169 YMJMGXNEVNARDM-MUUNZHRXSA-N 495.620 3.538 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 902343 FFPCHHHZBJRHPX-UHFFFAOYSA-N 472.592 3.814 0 40 JHAB CCOC(=O)N[C@@H](N(O)[C@H](NC(=O)OCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 2316886 XGBQYRHWLIGOQH-WDSKDSINSA-N 469.964 3.562 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2414324 XUCZKLLXLMVKOY-UONOGXRCSA-N 464.609 3.661 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@@H](N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1 4126760 BAXABKWRVVJNBD-AHRSHGDUSA-N 468.594 3.941 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc2ccccc2cc1O 6905462 XTRLTVJEJIXDRA-UHFFFAOYSA-N 492.557 3.968 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 8709459 SYJGEVOIJVMRNM-HSZRJFAPSA-N 472.607 3.782 0 40 JHAB Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)o1 8723515 KTZGRTROJSLZRX-UHFFFAOYSA-N 458.565 3.560 0 40 JHAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 8775683 BFBWYNGFJWJDCO-XMMPIXPASA-N 474.488 3.817 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)CC1 8825815 JSFPJLKZSJYSBZ-UHFFFAOYSA-N 483.569 3.525 0 40 JHAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c(C)c3)nn12 8832867 MAMFMGGIRZYGDF-UHFFFAOYSA-N 480.575 3.622 0 40 JHAB NC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)sc2c1CCC2 8921871 CKAUNPBZPSQPPQ-UHFFFAOYSA-N 463.559 3.948 0 40 JHAB O=C(OCC(=O)N1CCCc2ccccc21)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9136585 MOBJDLOZLNHYTR-UHFFFAOYSA-N 453.498 3.581 0 40 JHAB O=C(c1ccc2c(c1)OCO2)N(C(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cn1 9190340 FYBZURZMANRPIF-UHFFFAOYSA-N 469.247 3.789 0 40 JHAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)COc1ccc(C2SCCCS2)cc1 9253007 DXWOTAAAGOGJJY-QAPCUYQASA-N 466.625 3.882 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N(C)C)cc1 9313691 CAZIGIOQFMFUIO-QHCPKHFHSA-N 453.564 3.529 0 40 JHAB O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)Nc1nccs1 9366031 RRXRVSRSYLBXQX-UHFFFAOYSA-N 456.372 3.740 0 40 JHAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9416602 XHTUBGUOBHFUFX-UHFFFAOYSA-N 491.539 3.992 0 40 JHAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9526129 AIEWLPFIQKWLRA-HHHXNRCGSA-N 467.525 3.680 0 40 JHAB COc1ccc(CN(C(=O)c2ccc(CNS(=O)(=O)c3ccccc3OC)cc2)C2CC2)cc1 9595985 PCQJIKXQMGQLKS-UHFFFAOYSA-N 480.586 3.987 0 40 JHAB O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NC12CC3CC(CC(C3)C1)C2 9642754 JMDZGUVKASNRTA-UHFFFAOYSA-N 460.745 3.993 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1 9680239 DKJKQDPTBVVURK-UHFFFAOYSA-N 490.545 3.737 0 40 JHAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 9789870 AVKYNIPYNULUSM-UHFFFAOYSA-N 460.596 3.518 0 40 JHAB CCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)cc1 10102061 HXKUTVSJTKOTGO-UHFFFAOYSA-N 459.550 3.584 0 40 JHAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N3)cc1OC 10297227 MNBMXGZZWKPDIY-OAQYLSRUSA-N 459.510 3.845 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Br)s3)CC2)c(C)c1 10501616 SLUITQYIZUMGTH-UHFFFAOYSA-N 485.469 3.887 0 40 JHAB C[C@H]1Cc2nc(SCC(=O)NCc3ccccc3)n(CCc3ccccc3)c(=O)c2S1 11726659 FTVYGLLWFIORKZ-KRWDZBQOSA-N 451.617 3.931 0 40 JHAB COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccc(F)cc3)on2)cc1OC 12481902 HTOMTVAYSJYKFE-PMACEKPBSA-N 467.541 3.973 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(F)cc3c2OCOC3)cc1 12521164 ZTAIGTDKQQZUSY-UHFFFAOYSA-N 473.478 3.859 0 40 JHAB COc1cccc(-c2noc(CSCc3nc(N)nc(Nc4ccccc4OC)n3)n2)c1 12528378 PDOQSGCBOQJOLZ-UHFFFAOYSA-N 451.512 3.698 0 40 JHAB CC[C@H](C)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12539901 VPGHJOXRZNPMFR-HNNXBMFYSA-N 451.976 3.962 0 40 JHAB CCc1cc(=O)oc2cc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)c(Cl)cc12 12621318 UZZSGPHWGLMXNV-UHFFFAOYSA-N 499.372 3.930 0 40 JHAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1nn(-c2ccccc2)c2c1CCC2 12754971 DDGRSWNDCGQVMG-UHFFFAOYSA-N 453.340 3.834 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)Cc3csc(-c4cccs4)n3)ccc21 12852945 HCQNYMRHMUPEJH-UHFFFAOYSA-N 476.601 3.552 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)on3)CC2)c1 13015137 LBDKICTUSASQFF-UHFFFAOYSA-N 459.955 3.759 0 40 JHAB COc1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)cc1 13121471 UUGRPRGOSHZFCJ-UHFFFAOYSA-N 479.602 3.595 0 40 JHAB COc1ccc([C@@H]2[C@H](NC(C)=O)C(=O)n3c(nc4ccccc43)[C@@H]2C(=O)c2ccccc2)cc1 13126362 JMTLKJYNDAFYNX-HJOGWXRNSA-N 453.498 3.954 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1OC 13567387 KFMWJDBYJLCRHA-AWEZNQCLSA-N 471.510 3.701 0 40 JHAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 13994735 ORDYQJSGSKINOE-HXUWFJFHSA-N 454.552 3.999 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)c(OC)c1 16215516 OSPZACJTYWNSTC-UHFFFAOYSA-N 477.764 3.524 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2cccc(C(F)(F)F)c2)c2sc3nc(CC)nn3c2O)CC1 16690236 YVVNKYRTRHKSGM-INIZCTEOSA-N 483.516 3.941 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1O 18201348 AIHUVFDPYBUPSR-UHFFFAOYSA-N 459.959 3.877 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1 19867831 FSUZFIVLPIQKAE-UHFFFAOYSA-N 498.386 3.780 0 40 JHAB CCN(CC(=O)N[C@@H](C)c1ccc(SC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930402 DJARMFMVOAXCLK-AWEZNQCLSA-N 457.017 3.959 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19941408 HPZYEQFNTPJDHS-SANMLTNESA-N 499.619 3.809 0 40 JHAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2C)cc1 20097802 DVNUKLLVTRFBIT-DHUJRADRSA-N 497.661 3.781 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1Br 20237635 OUPNKWUHIRJJAC-UHFFFAOYSA-N 466.184 3.838 0 40 JHAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20452942 FGILMHOOIAAAPZ-MRXNPFEDSA-N 495.439 3.877 0 40 JHAB CC(C)C(NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)C(C)C 20481898 PBOWXEHEKJBTGH-UHFFFAOYSA-N 459.450 3.788 0 40 JHAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 22690428 ZEVOOPODRPGAEW-KRWDZBQOSA-N 481.412 3.517 0 40 JHAB O=C(CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccc(N2CCCC2)cc1 22816350 UKMUGKPAIIKZIJ-UHFFFAOYSA-N 489.542 3.500 0 40 JHAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(c2ccc3nnnn3n2)CC1 22963962 URSIEFGCVTYJQW-UHFFFAOYSA-N 456.535 3.651 0 40 JHAB CCn1c(C)cc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c1C 23968089 CFNZSQGHLOZYMH-UHFFFAOYSA-N 463.607 3.839 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccsc4)CC3)cc2)cc1 24096815 JOIQUUSCHHHKKB-UHFFFAOYSA-N 469.632 3.840 0 40 JHAB CN(C)C1(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)CCCCCC1 24582914 JKLFXCOAAXTQFN-SDNWHVSQSA-N 459.612 3.542 0 40 JHAB Cc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1NC(=O)c1ccco1 27284180 DVUDSHGMIFFJII-IBGZPJMESA-N 486.528 3.898 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(C(C)(C)C)cc1)c1ccc(C)cc12 32594498 PWEHSDJGRUGXFU-SANMLTNESA-N 494.617 3.873 0 40 JHAB CC(C)(C)[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1 32916394 UCHCTAUEKZZLPN-LJQANCHMSA-N 456.655 3.988 0 40 JHAB CCc1cccc(C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 36382361 WBLNBDCROJPWSJ-UHFFFAOYSA-N 457.640 3.800 0 40 JHAB CCOc1ccc(CCNS(=O)(=O)c2ccc(Br)cc2C(=O)OC)cc1OCC 48354889 ZRXROFFRAYRYRD-UHFFFAOYSA-N 486.384 3.554 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2ccc(Br)cc23)c1 57129038 ILCRAYLKFKNHIM-KNUWZQJKSA-N 486.366 3.737 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccc(F)cc1F 57472916 ZSAVAKBGXBBSOI-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(C)CC(=O)Nc3cc(C)ccn3)cc2)cc1 58229918 AHWZQWGXZSRVML-UHFFFAOYSA-N 455.536 3.840 0 40 JHAB Cc1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c(F)c1 67301472 NAJAHFGLNNWLOP-UHFFFAOYSA-N 463.431 3.859 0 40 JHAB CC(C)(C)c1ccc(Cn2nccc2NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 69557980 LRUJCYHMAHONIK-UHFFFAOYSA-N 452.580 3.803 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O 72329635 PKDPJWJAJBKNDR-UHFFFAOYSA-N 453.886 3.672 0 40 JHAB COC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96116285 OHOXGCUNKHQWTE-SFHVURJKSA-N 488.448 3.864 0 40 JHAB biogenic C[C@H](NC(=O)c1ccn(-c2nc(-c3cnn(C)c3)cc(C(F)(F)F)n2)n1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101581611 OWAOZWHAQGOXHX-NHIYQJMISA-N 459.476 3.636 0 40 JHAB COc1ccc(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 102086935 GAPYKQIMVZAMDX-NFGDOFFMSA-N 476.960 3.952 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)Cc1ccccc1)c1ccc(F)cc1 108974015 DBJDNTFIGSKCFI-UHFFFAOYSA-N 456.539 3.997 0 40 JHAB COc1cccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223572459 YDLWXIHOOMNYCK-UHFFFAOYSA-N 456.539 3.697 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223682012 WJVIVJVRHBGGDR-UHFFFAOYSA-N 453.004 3.907 0 40 JHAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224045446 MDEVETGTHYZNOW-DEOSSOPVSA-N 487.666 3.527 0 40 JHAB O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224362060 HNPNLIKSDINLPQ-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cccc(OC)c1)S(C)(=O)=O 225171557 RFMRCBBKUCNIPP-SFHVURJKSA-N 477.608 3.836 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SCC(C)C)s3)CC2)cc1 225484360 JOZUFNDQZALOJA-UHFFFAOYSA-N 454.643 3.634 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225726982 NXGZCEBXHOLPAX-QFIPXVFZSA-N 494.057 3.746 0 40 JHAB COc1cccc(N(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 226049610 DUYIFHGRKXYVCE-UHFFFAOYSA-N 454.548 3.871 0 40 JHAB COc1cccc(OC)c1CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 226075140 OTRONDVQYRANQK-UHFFFAOYSA-N 487.405 3.728 0 40 JHAB Cc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(Cl)cc3)O2)c1 257216828 CWGHKIKBNSPNDY-IMSXRSKXSA-N 461.942 3.962 0 40 JHAB Cc1cc(Oc2ccccc2F)nc(C2CCN(Cc3ccnc(N4CCOCC4)n3)CC2)n1 257224540 FCFMXZJCJBSIRY-UHFFFAOYSA-N 464.545 3.723 0 40 JHAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3CN3CCOCC3)n2)cc1 257265611 LZKZKVAOBBARJO-RUZDIDTESA-N 458.562 3.962 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408527035 DEAMKPHFOAFLIR-IBGZPJMESA-N 452.532 3.666 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 408542951 LURSOEMHZHUUKI-UHFFFAOYSA-N 461.950 3.623 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408659462 JVDZMAOYFHNPQR-QDGJQWLKSA-N 464.905 3.755 0 40 JHAB Cc1ccccc1N1C[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 408664111 NPUPVJATDBMLQR-KLCOADPKSA-N 472.541 3.797 0 40 JHAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1 408883848 WYFCLKYFWWSRTK-GDNBJRDFSA-N 483.365 3.754 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409353763 RCICKOGRLSHPIA-ZDUSSCGKSA-N 487.969 3.871 0 40 JHAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N(C)C1=O 409375099 FOIRUJFVJRPNPT-UHFFFAOYSA-N 494.907 3.664 0 40 JHAB CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NC3CC3)[C@@H](/C=C\COc3ccccc3C1)C2 514287674 XOCHIROQERDEIR-GUBXLBAESA-N 481.637 3.533 0 40 JHAB Cc1ccc(C(=O)N(C)Cc2nnc3ccccn23)cc1S(=O)(=O)Nc1cccc(Cl)c1 623818309 HPYQWOCGSOBJPQ-UHFFFAOYSA-N 469.954 3.764 0 40 JHAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCCn3cccn3)CC2)C1=O 643563086 ULLKJOYRHURINL-UHFFFAOYSA-N 466.626 3.926 0 40 JHAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CN3CCN(C)CC3)CC2)C1 643570443 GREZNIYGILUNRL-UHFFFAOYSA-N 484.729 3.606 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H]2c2cncc(-c3nccn3C)n2)ccn1 2037846666 VKRDOZBEPPOGHW-HSZRJFAPSA-N 454.534 3.849 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)CC1 676405 JZNPNZPYRJBUKT-UHFFFAOYSA-N 486.413 3.590 0 40 JHAB COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)cc(OC)c1OC 2152211 JNVFYXRBXDQZSE-RLWLMLJZSA-N 489.572 3.821 0 40 JHAB biogenic CCOC(=O)c1cccc(-n2c(N)c(C(=O)OC[C@H]3CCCO3)c3nc4ccccc4nc32)c1 2428945 SEQOEBFAHVTWSU-QGZVFWFLSA-N 460.490 3.668 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)c1 2691016 WKBSKHDHSIMCCG-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1Cc1ccccc1Cl 3362117 CVHSLWYTXRNJIE-UHFFFAOYSA-N 461.934 3.953 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2cccc(OC)c2)cc1 3364326 GIFHFWTXJFQGGV-UHFFFAOYSA-N 489.557 3.781 0 40 JHAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3385373 ADLIDDMBBSAENZ-UHFFFAOYSA-N 483.619 3.660 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1 3660410 NOPURFDQWHCBSW-UHFFFAOYSA-N 458.540 3.808 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)c(OC)c1 8683833 IQIONMPTIMNSRZ-UHFFFAOYSA-N 471.469 3.555 0 40 JHAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 8706062 JTDWKXHRRPFMHL-SFHVURJKSA-N 470.245 3.874 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)c1 9094889 FBENJXCPDWZQNS-NRFANRHFSA-N 474.966 3.886 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ccccc34)C2)cc1 9134257 VRHSUEKJSLHARL-IBGZPJMESA-N 451.548 3.838 0 40 JHAB COc1ccc(N2C(SCc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9305833 QRQCJCXGUPJFEW-DLBZAZTESA-N 452.985 3.632 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccccc2C)cc1 9380952 KSFJFGKBFQMYHL-XMMPIXPASA-N 499.614 3.915 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3CC)C2)cc1S(=O)(=O)N(CC)CC 9389992 JNXIGZBUNLFOOL-IBGZPJMESA-N 487.622 3.670 0 40 JHAB COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc(-c4nccs4)cc3)CC2=O)cc1OC 9467580 UMVCJECZLBFCBQ-SFHVURJKSA-N 451.548 3.857 0 40 JHAB CCn1c(COC(=O)c2ccccc2NC(=O)c2ccco2)nc2cc(S(=O)(=O)N(C)C)ccc21 9468493 LDNRKDUNOQDRTM-UHFFFAOYSA-N 496.545 3.509 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 9470953 MQFFWTZTXILRGW-UKILVPOCSA-N 451.567 3.860 0 40 JHAB COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl 9546606 ABHMMZWHUYWPPX-QRQCRPRQSA-N 486.981 3.984 0 40 JHAB Cc1oc2cc(O[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1c(F)cccc1Cl 9603496 SXFJYQCBZNGRDM-KBPBESRZSA-N 493.940 3.632 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9635028 JIOLUFSHVRMDCM-UHFFFAOYSA-N 487.556 3.767 0 40 JHAB C[C@@H](OC(=O)c1cccs1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9662759 CCUGRCNARWCWGW-CYBMUJFWSA-N 456.973 3.760 0 40 JHAB Cc1ccc(F)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9677893 XRQRUPSOYIUMLW-CQSZACIVSA-N 455.349 3.936 0 40 JHAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 9707996 NJLWUZHCMJDFMW-UHFFFAOYSA-N 461.609 3.615 0 40 JHAB COc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3c3nc(C)nn23)cc1Cl 9838552 LBHAWERIJNAEGH-UHFFFAOYSA-N 473.942 3.996 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 9847021 ORULRFVONQVPKJ-UHFFFAOYSA-N 499.564 3.807 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(CCc1cccs1)Cc1cccs1 10109553 FGXMRPQJYCSJTA-UHFFFAOYSA-N 476.645 3.716 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2)cc1 10337667 WYLNFWBBCJPQIW-UHFFFAOYSA-N 475.567 3.997 0 40 JHAB CC(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1 11774692 MIBCMQHXZDOTFV-UHFFFAOYSA-N 490.626 3.902 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1 12477517 WBVHOLLWROOQSY-HSZRJFAPSA-N 488.548 3.636 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)cc1 12536013 QJLHFFBYELZWDE-HSZRJFAPSA-N 453.564 3.529 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1-c1ccc(F)cc1)N(C)C 12558475 LAVVQIPSINPCCS-OAHLLOKOSA-N 471.558 3.921 0 40 JHAB O=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12638945 OUGAMJSBKXUFSE-UHFFFAOYSA-N 477.011 3.822 0 40 JHAB CCCCc1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 12661732 XLQUZERGRDIHNH-MHECFPHRSA-N 452.507 3.845 0 40 JHAB biogenic COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(C)cc45)C3)s2)cc1 12863037 VKYJITLBIVLBQE-IBGZPJMESA-N 489.601 3.957 0 40 JHAB COCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12873979 HYCFPWWHXLYMJH-UUOWRZLLSA-N 482.378 3.608 0 40 JHAB biogenic C[C@H](CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)c1ccccc1 12915762 FQQLMZXIRZPUTA-WZONZLPQSA-N 452.551 3.861 0 40 JHAB CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cs2)cc1 12997910 PJIKWRJZIQSCKA-UHFFFAOYSA-N 459.568 3.658 0 40 JHAB CCn1c(COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 13101885 JQMXEKKPKGRQFM-IWENEADUSA-N 480.030 3.928 0 40 JHAB COc1ccc(-c2nc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)sc2C)cc1 13115625 OOOIMAXQGIVQEQ-UHFFFAOYSA-N 495.590 3.634 0 40 JHAB Cc1ccc(C)c(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 13145313 DNTPRQFQFBVJAC-UHFFFAOYSA-N 469.028 3.850 0 40 JHAB O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 13164714 ZNFNSYKFNUNMCM-UHFFFAOYSA-N 450.520 3.515 0 40 JHAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CC(=O)N1CCCc2ccccc21 13165064 RVMXWYSAJSRJML-UHFFFAOYSA-N 453.542 3.742 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13497057 RZHGZEQNIQLWJD-DEOSSOPVSA-N 451.546 3.999 0 40 JHAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13506667 HERSGMIRRDCDTI-RUZDIDTESA-N 491.544 3.947 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N([C@@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 13576762 LQIOZJXJVQXFJG-SCLBCKFNSA-N 459.340 3.718 0 40 JHAB CC[C@H](C(=O)Nc1ccc(I)cc1C)N(c1ccccc1)S(C)(=O)=O 13711442 HMAJYOQLKHXOCP-QGZVFWFLSA-N 472.348 3.783 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)c1ccccc1 14129704 AJXNCACYRICWMK-XWXLMPLOSA-N 462.550 3.617 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O)c1ccc(-c2ccccc2)cc1 14242559 HBGKHWDYCMMHDR-QGZVFWFLSA-N 461.543 3.626 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCN(C)c2nc3ccccc3nc21 14814872 DSYOBCVGFLURSU-UHFFFAOYSA-N 493.523 3.531 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(OC)cc2)sc2c1CC[C@H](C)C2 16043489 MRIHTJWZPCWRFI-HOTGVXAUSA-N 487.622 3.956 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 16954283 HBUHADCVISJWIL-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)N=C2N=C(CCCO)NN2[C@@H]1c1ccccc1Cl 17243187 XCTXEUBDJQWTEZ-OAQYLSRUSA-N 453.930 3.663 0 40 JHAB CCOC(=O)[C@]1(C)N[C@@H](c2ccc(C(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 19529520 UEEXJQRKSQZHIF-OYSWMMLKSA-N 450.535 3.591 0 40 JHAB CCOc1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1OCC 20047095 GMPCVKONVVCCGO-UHFFFAOYSA-N 460.596 3.730 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cccc(Br)c1 20802217 WOGGMRDYKILZTQ-MOPGFXCFSA-N 472.339 3.561 0 40 JHAB Cc1nn2c(=O)cc(CSc3nnc(NC(=O)c4ccc(Cl)cc4)s3)nc2s1 20983387 MYUYHSBUGBSDLE-UHFFFAOYSA-N 450.958 3.509 0 40 JHAB COc1cc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1Cl 22258903 KYAMEKDBEZWVFS-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698086 CPJCEEPAOXHQAA-XMMPIXPASA-N 496.995 3.823 0 40 JHAB O=C(CSc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)Nc1ccc(F)cc1 22735433 PIRYWENJGISEIR-UHFFFAOYSA-N 484.622 3.900 0 40 JHAB CC[C@H](c1nnnn1C1CCCCC1)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 22928447 XCGYBWDBPQRFKZ-XMMPIXPASA-N 493.656 3.614 0 40 JHAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccccc4F)CC3)cccc2c1 23391995 FBIDCTCWKRZVQH-UHFFFAOYSA-N 455.555 3.742 0 40 JHAB O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 24148292 BOJWUVAXQGWKGH-UHFFFAOYSA-N 464.569 3.839 0 40 JHAB COCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1 25309633 HJEBZTQXBZWZAX-QHCPKHFHSA-N 466.490 3.867 0 40 JHAB Cc1nc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C2CCCC2)c1C 25584558 OGSHVXVORONFNL-GOSISDBHSA-N 492.667 3.755 0 40 JHAB O=C1CN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c2ccccc2N1 26110756 OUCIVRQUDWUWLD-AWEZNQCLSA-N 482.389 3.521 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113596 ITKWUKQXEHUUMS-OAQYLSRUSA-N 472.906 3.664 0 40 JHAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(-c2nccn2C(F)F)s1 29194662 NIMWIFHCXLLJHY-INIZCTEOSA-N 458.494 3.877 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32640375 GDJWPUGWNHXIOY-RTBURBONSA-N 464.012 3.670 0 40 JHAB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1 32854668 AZQLSDWKGBCODO-UHFFFAOYSA-N 466.515 3.507 0 40 JHAB CC(C)n1cnc2nc(CSc3ccccc3NC(=O)COc3ccccc3F)cc(=O)n21 33014341 JHIBSYGTTAMQAZ-UHFFFAOYSA-N 467.526 3.921 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 35354742 VDKXCRRGCDVVGT-SANMLTNESA-N 476.964 3.858 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 57428113 KWQAOQLZSYZVDU-UHFFFAOYSA-N 469.950 3.964 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccccc1 59246159 NOXJOWZPMWPXPU-MSMNXAATSA-N 482.561 3.641 0 40 JHAB CC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3cccc(Cl)c3)nc12 64587965 DDHVLVOJCGBZCF-UHFFFAOYSA-N 496.011 3.945 0 40 JHAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)O2 64988403 XXFSLZBHVFRSQW-HSZRJFAPSA-N 485.606 3.567 0 40 JHAB COc1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291484 UAKJADNCWZYESR-UHFFFAOYSA-N 454.527 3.619 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1oc(CO)cc(=O)c1O 71279652 GIPCRLPLKYFAKM-FQEVSTJZSA-N 468.502 3.553 0 40 JHAB CCOc1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(N)=O)cc2)cc1 71328652 CVMQEQQSSSSECL-OAQYLSRUSA-N 478.526 3.516 0 40 JHAB COc1cc(OC)c([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1OC 96117032 YEMVKNLCTISTPG-BUXKBTBVSA-N 463.556 3.519 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@H]1C=C[C@H]2[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 217575734 LGSCZYAJYQFHDG-BGSOWLKRSA-N 467.308 3.721 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc4ccccc34)C2)cc1OC 222571482 BXWWZTMAEYJDOX-HXUWFJFHSA-N 468.575 3.574 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222587405 CVGUWSAZZSLWQT-DEOSSOPVSA-N 476.548 3.916 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222977125 CDORWXQNHVTBLT-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)s1)c1ccc(Cl)cc1 223087896 MGZQCMDOVUPLHP-UHFFFAOYSA-N 452.989 3.691 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223098354 KDEUBHKMUTZKGN-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1 223823936 MGEPVTABDIPYDR-UHFFFAOYSA-N 462.612 3.950 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 224064906 PUUQPRCDKHXMPB-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 224406928 QNKNWQXUEGRWBN-UHFFFAOYSA-N 478.983 3.904 0 40 JHAB Cc1ccccc1OCCNC(=O)CCCN(c1ccc(Br)cc1F)S(C)(=O)=O 224893636 QQJOBYWPGCIDGC-UHFFFAOYSA-N 487.391 3.638 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224902743 RONFFBWPKKSEAC-DEOSSOPVSA-N 493.604 3.651 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2 224974946 GRUBMQKMLZWXTJ-UHFFFAOYSA-N 473.595 3.633 0 40 JHAB COc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)cc1 225236032 VQKNHQQXJBFVMP-UHFFFAOYSA-N 478.621 3.881 0 40 JHAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1NS(C)(=O)=O 225417225 YIRUKWXILLTSLZ-NHCUHLMSSA-N 471.608 3.584 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225483771 UYUFUKPZOGOKAA-HNNXBMFYSA-N 480.362 3.726 0 40 JHAB CCOC(=O)c1c(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)sc2c1CCCC2 225653316 QUHVXYLSXAMEEP-UHFFFAOYSA-N 494.635 3.997 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225774063 FBCDAWGTGVDTKT-FUHWJXTLSA-N 450.988 3.768 0 40 JHAB O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225805256 UIIRZCMCNQRAAG-UHFFFAOYSA-N 488.466 3.761 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2nc1O)c1nnnn1C[C@H]1CCCO1 253500019 VDYGQYRQSATESL-QPPBQGQZSA-N 474.565 3.726 0 40 JHAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)c2ccc(-n3cccn3)nc2)c1 257280812 OMNLXKNIFAJOOF-OAQYLSRUSA-N 455.522 3.683 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260813252 VFELNHVQVXJNLY-OAQYLSRUSA-N 499.677 3.800 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 408583821 KPQZBRJCNORJJH-FQEVSTJZSA-N 452.576 3.681 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408652019 DBIGRCKIPNFAID-DUXKGJEZSA-N 476.529 3.723 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408658313 ILNRDUGEVLTMQQ-CYELZPNWSA-N 494.975 3.773 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408658419 JHOPRRJLTVZVFJ-JTRNISLESA-N 484.552 3.882 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 408658662 JZIHDTCFCHXOKU-BMKACVANSA-N 472.541 3.909 0 40 JHAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccncc3)c2=O)=N1 409038080 OKLJFAJAKPHGKE-WVWKGNOCSA-N 498.004 3.636 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1Br 409344765 HAMXMUKKOZGQLW-DHDCSXOGSA-N 461.293 3.822 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C(=O)O)c3ccccc3)cc2)c1C 585120736 HDLZPYVSCNTVPZ-HSZRJFAPSA-N 480.586 3.954 0 40 JHAB COc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1 931192 DEDVYBGQCBRHQK-RUZDIDTESA-N 468.513 3.895 0 40 JHAB CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3cccc(Br)c3)N2C1=O 2463547 ZRDCVDCYKGMKMM-ZBFHGGJFSA-N 453.358 3.677 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12 2620944 SHYRDPOCQTYSHK-UHFFFAOYSA-N 491.525 3.634 0 40 JHAB C[C@@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccc(N(C)C)cc1 2629607 FMBWZNXIWJUOLF-MRXNPFEDSA-N 457.486 3.737 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(Br)cc2)cc1 2711495 SYBIAPWNEQNNTP-UHFFFAOYSA-N 468.398 3.701 0 40 JHAB COC(=O)c1ccc2c(=O)n(Nc3nc(C)cc(C)n3)c(SCc3cccc(F)c3)nc2c1 2971857 FLRBWUVJLXGYGT-UHFFFAOYSA-N 465.510 3.897 0 40 JHAB CCOP(=O)(OCC)[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1 3197501 ONWBTUXUZHPZDK-FQEVSTJZSA-N 454.485 3.632 0 40 JHAB CCc1cccc2c(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c[nH]c12 3335843 YXOKTUGKTPBYSE-UHFFFAOYSA-N 460.577 3.619 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)Nc2nnc(C)s2)cc1 3344018 LDQGDHVBHNYYMQ-FQEVSTJZSA-N 472.592 3.562 0 40 JHAB O=C(/C=C/c1ccc(Br)o1)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 3558208 MIOADCHZQYKBMS-RFUMYBEHSA-N 491.319 3.637 0 40 JHAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(F)cc1 6198473 DIBCDGWMTAKKAR-UHFFFAOYSA-N 456.543 3.547 0 40 JHAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)cc1 8782754 XPOBUKYQUCLKIF-UHFFFAOYSA-N 452.532 3.985 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)cc1 8830513 HVSBWMJJXQWWFF-HNNXBMFYSA-N 468.560 3.513 0 40 JHAB aggregator Cc1ccc(C(C)C)c(OCc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2N)c1 8862439 NHLQGOUBJFIJKP-OAHLLOKOSA-N 469.567 3.851 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8915306 XMEUPPXATYYXRF-KRWDZBQOSA-N 489.977 3.983 0 40 JHAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21)C(c1ccccc1)c1ccccc1 9016717 GKFWRWGSTIUOST-UHFFFAOYSA-N 481.531 3.729 0 40 JHAB Cc1nn(CC(=O)N[C@H](C)c2cc3ccccc3o2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9365923 XLQLCCJMFMPURJ-OAHLLOKOSA-N 470.551 3.537 0 40 JHAB Cc1cccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 9381071 TVUGKAMWXHYYJM-UHFFFAOYSA-N 457.621 3.915 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C(F)(F)F)c1 9390843 IJCGDRABANYYBX-UHFFFAOYSA-N 494.495 3.880 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cncc(Br)c3)ccc2OC)cc1 9443073 DEMXTDCOXBWOEH-UHFFFAOYSA-N 492.351 3.914 0 40 JHAB CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9463089 HVIVAXSBXUNFGX-GOSISDBHSA-N 499.662 3.793 0 40 JHAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9465300 UXZFEAWSOQAOIW-FQEVSTJZSA-N 470.620 3.856 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccccc1Cl 9467540 POZTZQMSTIWAQQ-UHFFFAOYSA-N 458.989 3.714 0 40 JHAB Cc1cccc(-n2c(S[C@H](C(=O)NC(N)=O)C(C)C)nc3sc4c(c3c2=O)CCCC4)c1 9508739 JTXKMIUJOQLYSM-SFHVURJKSA-N 470.620 3.946 0 40 JHAB Cc1cccc(-n2c(SCC(=O)c3ccc(N4CCCC4=O)cc3)nnc2N2CCOCC2)c1 9515970 NHFXXHNGHVHRMP-UHFFFAOYSA-N 477.590 3.514 0 40 JHAB O=C(Nc1ccc(F)cc1)c1ccccc1NCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9608972 PIPSXDRGCWOKMR-OAQYLSRUSA-N 487.597 3.838 0 40 JHAB CN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccc2ccccc2c1 9669605 QKQPYALANNPHJS-QHCPKHFHSA-N 480.586 3.985 0 40 JHAB CCc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9746149 NNYPYYWDFQJTEO-QHCPKHFHSA-N 485.650 3.862 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CCCCCC2)c1 9767021 HKIRIUVXTCWYAT-HXUWFJFHSA-N 456.612 3.952 0 40 JHAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)Nc1ccccc1 9788959 WKTPCEPHDWRTPB-UHFFFAOYSA-N 467.547 3.550 0 40 JHAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)NCc1ccc2c(c1)OCO2 9864994 PRWOXSCLYQVIHO-OAHLLOKOSA-N 463.519 3.507 0 40 JHAB COc1cc(C)c(CN(C)C(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1OC 9883379 WEOLUCHIXKJLGR-OAQYLSRUSA-N 462.612 3.672 0 40 JHAB CSc1ccccc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12311504 OTOVCQXERQWACB-UHFFFAOYSA-N 476.620 3.698 0 40 JHAB COc1cc(-c2nc(C)c(C(=O)N3CCN(c4ccccn4)CC3)s2)cc(OC)c1OC 12409351 KHYSPLVJCUHCET-UHFFFAOYSA-N 454.552 3.502 0 40 JHAB COc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2C)cc1OC 12437611 IZDQEHYQYPCZMT-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB CCN(CC)c1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 12561614 HVUHKZVTIOWHEX-UHFFFAOYSA-N 479.650 3.668 0 40 JHAB C[C@H](c1cccs1)N(C)Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21 12561913 NHDOEULIBOSTOJ-CQSZACIVSA-N 453.611 3.697 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 12568377 DBOOQDLRHDDDME-XMMPIXPASA-N 479.602 3.988 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nc3ccccc3c2=O)cc1Cl 12637181 KASMXDUFIMEEBC-GASCZTMLSA-N 473.982 3.776 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)Cc2ccsc2)c(=O)[nH]c(=O)n1Cc1ccccc1 12747295 ZOGRTOIPEOMLJC-UHFFFAOYSA-N 464.591 3.695 0 40 JHAB Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12784388 SPTSWZXDFWZQMQ-UHFFFAOYSA-N 495.395 3.568 0 40 JHAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)NC[C@H](c1cccs1)c1c[nH]c2ccccc12 12790627 NQECDHWXIGZHDR-IBGZPJMESA-N 459.579 3.747 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCCCOc3ccc(OC)cc3)nc2c1 12793692 LDQJAYCVSLMPDL-HXUWFJFHSA-N 484.574 3.932 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N1CCC(CCc2ccc(O)cc2)CC1 12876685 NMLCBJOOTMIURO-UHFFFAOYSA-N 492.588 3.943 0 40 JHAB COc1ccc(C(=O)OCc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCCCCC1 12948502 YVVNNNHTLUGWOJ-UHFFFAOYSA-N 483.590 3.862 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccc2OC)CC1 13014393 UKFGXCPRAVMBNQ-UHFFFAOYSA-N 495.601 3.597 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc(OC)c1OC 13567293 LZASGGGWUKDSBA-INIZCTEOSA-N 467.547 3.871 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 13669650 DEFYGQLAHJLCIE-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB CNC(=O)c1cc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)ccc1OC 13681389 RTHCULVLZDIXGI-UHFFFAOYSA-N 463.408 3.573 0 40 JHAB Cc1nn(CC(=O)N(C)Cc2nc3ccccc3s2)c(C)c1S(=O)(=O)N1CCc2ccccc21 14141834 IIOMCMNUVKZQNO-UHFFFAOYSA-N 495.630 3.520 0 40 JHAB O=C(NCCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14302725 OLEJPXCINDRXFC-MRXNPFEDSA-N 485.831 3.862 0 40 JHAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(F)c(F)c1 16047831 IBJGCLBSPQNLQO-UHFFFAOYSA-N 465.459 3.630 0 40 JHAB O=C(NCCOc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 16142395 OVURHLQQZITSBP-HXUWFJFHSA-N 456.539 3.575 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 16678334 MVQDAKMPCDTPCH-UHFFFAOYSA-N 494.057 3.715 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3c(F)cccc3F)c12 16992942 RMAOHDCCWOCXAK-KRWDZBQOSA-N 496.539 3.975 0 40 JHAB COc1ccc(C(=O)OCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18086899 GPXVWPYCMFSFKM-XIGIHCPSSA-N 453.494 3.744 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)c(C)n2n1 22020899 UXWFUOCVCDJNCX-UHFFFAOYSA-N 474.590 3.964 0 40 JHAB CC(C)Cn1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccc(Br)cc2c1=O 22323777 SLIBNXXIVMEOBF-UHFFFAOYSA-N 481.416 3.676 0 40 JHAB O=C(NCCCN1CCN(CCCNC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 22920812 HDEDUHNBJRONKQ-UHFFFAOYSA-N 477.436 3.551 0 40 JHAB CCN(CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)Cc1nc(O)c2ccc(Cl)cc2n1 23866504 RUODSUOMYYLTDP-HXUWFJFHSA-N 482.968 3.946 0 40 JHAB COc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cs1 23967936 CSVRBAXTRYWONS-UHFFFAOYSA-N 469.632 3.814 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCC(c2nc3ccccc3s2)CC1 23982728 UUHBZXSORSTDTG-OAQYLSRUSA-N 487.585 3.647 0 40 JHAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cc3ccccc3[nH]c2=O)NC(=S)N1 24829368 KPVOBNYVBPVENV-GOSISDBHSA-N 469.364 3.722 0 40 JHAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccs1 25540966 KVQHKWWEQKJXEO-OAQYLSRUSA-N 455.605 3.532 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)CC1 27063022 DFYRGWBXFBEQJB-UHFFFAOYSA-N 450.535 3.790 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3nc(-c4ccc5c(c4)CCO5)cs3)ccc21 28686027 UHBSUHLLTMMJDZ-UHFFFAOYSA-N 455.561 3.710 0 40 JHAB COc1ccc(N[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)N1CCCCC1 32753308 DNTSHSYGYKXEHY-INIZCTEOSA-N 461.584 3.701 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)c1 33530031 LJPPSBPEIPICBW-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCCCC4)sc23)cc1 35532746 PVEWQLMBFDDJEO-UHFFFAOYSA-N 457.581 3.984 0 40 JHAB O=c1[nH]c2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)ccc2c(=O)n1CCCc1ccccc1 38652262 BDCWRAJXUVGBHU-UHFFFAOYSA-N 468.469 3.768 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(Cl)cc1 39963913 UDGWAQRSWGQVNX-UHFFFAOYSA-N 490.995 3.858 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 39994055 FMLPKNKHUSOHEA-HXUWFJFHSA-N 465.535 3.627 0 40 JHAB CN(C)S(=O)(=O)c1cccc(C(=O)NC2(c3ccc(Br)cc3)CCCC2)c1 40146246 WAVNVHYPOSIJQC-UHFFFAOYSA-N 451.386 3.899 0 40 JHAB O[C@@H](COCC(c1ccccc1)c1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 40373157 DPIGHOUPVPNKNR-AREMUKBSSA-N 474.601 3.743 0 40 JHAB C[C@H]1CCCCN1C(=O)Cc1ccc(-c2nn3c(CC(=O)N4CCCC[C@H]4C)nnc3s2)cc1 41126959 DMQKRNNRGGWECW-ZWKOTPCHSA-N 480.638 3.740 0 40 JHAB O=C(CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12)Nc1cc(F)ccc1F 46047956 PCVDORIUDHFGHX-UHFFFAOYSA-N 492.305 3.652 0 40 JHAB CCc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57494832 PMZLVNVIDSZQCS-UHFFFAOYSA-N 454.490 3.723 0 40 JHAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1 57584881 INGPIWYTORUJFE-DHLKQENFSA-N 472.593 3.922 0 40 JHAB O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1nc(-c2ccc(Br)cc2)n[nH]1 62587325 ZMPILKRVGOYROA-UHFFFAOYSA-N 487.402 3.831 0 40 JHAB CCOc1ccc(-n2ccn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2=O)cc1 67255975 SFNBZKVOCVWPRZ-UHFFFAOYSA-N 467.831 3.709 0 40 JHAB O=C(C[C@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2ccccc21)c1ccc2c(c1)OCO2 68713265 QVPPTKNHENMEID-RUZDIDTESA-N 465.889 3.955 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(C)ccc21 100873258 GFTSEUCILHDOEP-IZHYLOQSSA-N 487.647 3.963 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 104712149 YSGNVABDDOTHBH-LJQANCHMSA-N 471.513 3.645 0 40 JHAB COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCCCC1 223593761 PSBVCMMMJJAQER-UHFFFAOYSA-N 490.969 3.503 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223687005 UPDDDAKVRZQYBS-UHFFFAOYSA-N 456.967 3.738 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccc(C)cc1 223745290 SDXPUPRUSFKLAJ-UHFFFAOYSA-N 478.621 3.801 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224029953 WAAKKVOXOHFDGK-INIZCTEOSA-N 498.020 3.577 0 40 JHAB COc1ccc(CCCNC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC 224666908 WRBMBYYHVMTMJG-UHFFFAOYSA-N 462.612 3.616 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)cc1 224674701 FHEWGRVPSWVTHF-UHFFFAOYSA-N 483.428 3.753 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 225190276 LJJXPEVHFHSFOY-VWLOTQADSA-N 492.597 3.508 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225205746 VVQULDGKANBWOH-HXUWFJFHSA-N 498.020 3.579 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 225467733 ZPOVYEYFSKOKDD-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB Cc1csc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Br)n2C)n1 408594491 HKYFTXBJSXDHAW-NSHDSACASA-N 495.428 3.564 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCCCCC1 408595484 QLEPAXFIOUPSJC-UHFFFAOYSA-N 456.612 3.601 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408626687 ZZEZEOULWGVDDN-UHFFFAOYSA-N 496.585 3.662 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1C 408666465 PSGOJRUQTXLRPO-OFAXGOBFSA-N 460.530 3.942 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)CC1 408701647 BNXKRBXTDUCEKT-UHFFFAOYSA-N 492.041 3.876 0 40 JHAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409059893 PCEUFAMIXAWDTM-WAUWHALJSA-O 493.381 3.782 0 40 JHAB COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)c1C 409213934 WJLFXOLYEPEYAP-UDWIEESQSA-N 477.448 3.712 0 40 JHAB COc1c2c(c(Br)c3c1[C@H](CC(=O)NC1CC(C)(C)NC(C)(C)C1)N(C)CC3)OCO2 1547138818 GXRMXHWCFPRTDJ-HNNXBMFYSA-N 496.446 3.531 0 40 JHAB biogenic COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)ncn1 945518 HQLGNRCAFAVKGI-UHFFFAOYSA-N 464.503 3.700 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3n3nnnc23)OCO4)C2CCCCC2)cc1 1367261 UJHXKDVRWWDOFJ-UHFFFAOYSA-N 495.561 3.538 0 40 JHAB CCOc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OCC 2374730 CJDYLBHMNLQTAX-PDGQHHTCSA-N 472.364 3.926 0 40 JHAB COc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1nnc(C)s1 6444325 QJJGBGCRSFAJDI-UHFFFAOYSA-N 485.570 3.918 0 40 JHAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)c1 8924009 KHOQXNCDXWEBMM-JOCHJYFZSA-N 487.508 3.689 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccco1)CC2 9134569 WDNNDLSHEPTVIP-BXKMTCNYSA-N 463.534 3.659 0 40 JHAB biogenic O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCC(Cc2ccccc2)CC1 9206605 MZQWBPLWVKCRCR-UHFFFAOYSA-N 495.624 3.816 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)NCC(=O)Nc2cccc(C)c2C)s1 9220552 BOUUSKYIOJVZCU-UHFFFAOYSA-N 457.581 3.754 0 40 JHAB O=C(Nc1nc2c(s1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9221047 DQCSHRMEAXYOAG-UHFFFAOYSA-N 486.594 3.534 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9604316 VLEHIDFWXFVTOJ-HXUWFJFHSA-N 453.542 3.740 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)cc1Cl 9668696 CKYFWBYXDBKTAP-UHFFFAOYSA-N 482.986 3.939 0 40 JHAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)NC(=O)Nc1ccc2c(c1)OCCO2 9712416 XGIXZGCKZVWQIZ-OAQYLSRUSA-N 455.561 3.877 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cc1n[nH]c(=O)c3ccccc13)CC2 9713026 MDNQHCFMBKDPDN-AREMUKBSSA-N 455.514 3.657 0 40 JHAB COc1ccccc1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)CCCC2 9713370 GAIVHJSSQNTFQO-UHFFFAOYSA-N 454.548 3.997 0 40 JHAB C[C@H](Sc1nc(Nc2ccccc2Cl)c2ccccc2n1)C(=O)N[C@@H]1CCS(=O)(=O)C1 9871030 JMQIQXPKHJNNKP-UONOGXRCSA-N 477.011 3.811 0 40 JHAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9885106 LZCLQRZXHPAQQE-GCJKJVERSA-N 484.647 3.881 0 40 JHAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9955210 FPHCCOHCUYGRGR-UHFFFAOYSA-N 492.459 3.952 0 40 JHAB O=C(OCC(=O)N1CCOCC1)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 9955665 GAERKXJXRSHNJY-RGEXLXHISA-N 486.524 3.856 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 9980777 RPVTZQGPNDKQHV-MRXNPFEDSA-N 475.826 3.829 0 40 JHAB C[C@@H](Oc1ccccc1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 10215501 FXSQMZCCDAJSIZ-LJQANCHMSA-N 466.559 3.781 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccccc2Cl)cc1 10277499 AWRZDXPYENLYDA-UHFFFAOYSA-N 464.031 3.836 0 40 JHAB O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCc1cc(Cl)c2c(c1)OCO2 10534505 GPHQUABGCQNUOP-UHFFFAOYSA-N 466.726 3.787 0 40 JHAB CCc1ccccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1 10540431 SAKZXFUMMKGKKZ-UHFFFAOYSA-N 471.667 3.991 0 40 JHAB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)N1 10813399 CIFISABERCIMTI-UHFFFAOYSA-N 475.577 3.532 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)ccc21 11172666 ICIONJQACBDJIV-FKIZINRSSA-N 472.950 3.867 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C)cc2)c1 12292189 FDHKKVHMAFCXPB-QFIPXVFZSA-N 466.559 3.767 0 40 JHAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC 12508065 HESQNEJQVAXDMF-UHFFFAOYSA-N 469.357 3.702 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)c(F)c1 12556269 OAIQGWNAXGSSAK-FQEVSTJZSA-N 461.946 3.833 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)NCc1ccccc1 12709119 AKAVERTYESPAQO-UHFFFAOYSA-N 480.609 3.989 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc(C(=O)OC)c1C 12755782 KPGLKZYDIFYKIJ-HNNXBMFYSA-N 480.608 3.701 0 40 JHAB CC(C)c1ccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12770076 QNWKDUBJHNFWAX-UHFFFAOYSA-N 458.518 3.731 0 40 JHAB O=S(=O)(NC1CCC(NS(=O)(=O)c2ccccc2Cl)CC1)c1ccccc1Cl 12791290 YUNPMQYFBDHZRO-UHFFFAOYSA-N 463.408 3.561 0 40 JHAB COc1ccc2c(C)c(CCC(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)c(=O)oc2c1 12835143 GQSDIJWNPFGGQX-UHFFFAOYSA-N 475.505 3.605 0 40 JHAB COc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2N)cc1OC 12867226 QFENYFSJIQKJTF-UHFFFAOYSA-N 499.637 3.636 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1C 12910951 WDNACOVVSKSYAS-LJQANCHMSA-N 496.585 3.941 0 40 JHAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC[C@H]1COc2ccccc2O1 12911596 ZLEVJNNCAYMMKF-INIZCTEOSA-N 457.548 3.507 0 40 JHAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Cl)cc1Cl 13149116 IZBAGBOFYYSWPN-ZDUSSCGKSA-N 481.357 3.995 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13151123 RYGRAPKXKQESFU-HXUWFJFHSA-N 478.590 3.522 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1 13505376 DCNXXGXMLLMYOK-DEOSSOPVSA-N 480.613 3.657 0 40 JHAB O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccccc1F 14037501 SZUBOJNFQGHRMY-UHFFFAOYSA-N 455.536 3.704 0 40 JHAB O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 14128649 ZTZDAUMKBPTSSJ-UHFFFAOYSA-N 492.222 3.832 0 40 JHAB COc1cccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(C)s4)CC3)cs2)c1OC 15098193 XFOKRHNMATWSFA-UHFFFAOYSA-N 479.649 3.704 0 40 JHAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)[C@H]1COc2ccccc2O1 15587592 JPCICBUXQUPJAD-PGRDOPGGSA-N 466.877 3.994 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)nnc2N2CCCC2)cc1 19356512 XSGVBUCXJXTRQX-FQEVSTJZSA-N 479.606 3.566 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCOc1ccc(Cl)cc1 20452681 NAPZHBIVMPBPRJ-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1CCCc2ccccc21 20459678 DDDOREUMIIPUEL-QHCPKHFHSA-N 496.560 3.986 0 40 JHAB O=C(CCc1cn(CN2CCN(c3nsc4ccccc34)CC2)c2ccccc12)N1CCOCC1 20648912 QMOHPFUOPQGHSA-UHFFFAOYSA-N 489.645 3.822 0 40 JHAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3 21244741 FIEJFKJNEIZFJO-CQSZACIVSA-N 470.620 3.516 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccccc2)nc2onc(C)c12 22317439 DBEJRHUNSPYIEH-UHFFFAOYSA-N 469.501 3.724 0 40 JHAB O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 22357133 FDJWKVITQUKIBL-UHFFFAOYSA-N 476.543 3.688 0 40 JHAB Cc1oc(-c2ccccc2)nc1C(=O)N1CCN(Cc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1 23936880 NBGVTICBARREEI-UHFFFAOYSA-N 463.563 3.523 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)CC2)cc1 24609169 IWUAYVUPLKGVJB-UHFFFAOYSA-N 471.623 3.704 0 40 JHAB C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)o1 29885070 JJIKCIPJCIGKEX-KSSFIOAISA-N 452.523 3.741 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@H](C)C(=O)O 32109731 HELGEYLCYXGLIO-FNQVVVRFSA-N 465.289 3.947 0 40 JHAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2[nH]c3c(c2C)C(=O)CCC3)CC1 32848124 HKJJHQRQAKSWRZ-JOCHJYFZSA-N 457.958 3.558 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)C1 32863810 HNZRGOSBYOXCNK-FQEVSTJZSA-N 473.614 3.594 0 40 JHAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 35851974 ROCOQYPETNYMGR-ZHSNQQFMSA-N 456.329 3.733 0 40 JHAB COc1ccc(OC)c(NC(=O)CSc2cc(N3CCN(c4ccccc4F)CC3)ncn2)c1 38532174 BECDPPPMNYFXIV-UHFFFAOYSA-N 483.569 3.690 0 40 JHAB O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1cc(F)c(F)cc1Cl 39478221 QPFMZSKVUQMLMS-UBKPWBPPSA-N 466.849 3.813 0 40 JHAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)NCCc1ccc(OC(F)F)cc1 40024548 SGOYKSYXCINERE-UHFFFAOYSA-N 488.560 3.514 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)CCn2nc(-c3ccc(C)c(C)c3)ccc2=O)CC1 41253199 JTEOPSMEWRVKLM-UHFFFAOYSA-N 460.578 3.665 0 40 JHAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 44842821 RQOFWPLTCHJIRS-UHFFFAOYSA-N 450.988 3.597 0 40 JHAB Cc1ccc2nc(COc3ccccc3C(=O)NC3CCN(C(=O)c4ccco4)CC3)cn2c1 48312546 HVGLFHXMLXBRDY-UHFFFAOYSA-N 458.518 3.849 0 40 JHAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC 57487142 FHDBFAIRGYIZQK-UHFFFAOYSA-N 464.478 3.878 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 59418551 MDFUSCJKLQWDHM-GJISQHIDSA-N 484.577 3.960 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)Cc2ccccc2)cc1OC 59942122 COXHAKQIZVXFQO-UHFFFAOYSA-N 482.558 3.736 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc1 67218565 HZUHYRFBJNMZTL-UHFFFAOYSA-N 477.542 3.646 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3Cl)c2=O)c(C)c1 67218597 MYHWBBCQIODWPR-UHFFFAOYSA-N 471.941 3.940 0 40 JHAB O=C(COC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)NCC1(N2CCOCC2)CCCCC1 69950461 RNTKHUNASYEOJR-UHFFFAOYSA-N 494.592 3.639 0 40 JHAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4ccc(F)cc4)cc3)[C@H]2CO)cc1 72321332 NRNRSXJZLOKBPF-ILBGXUMGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro c1ccc([Sn](CCc2ccncc2)(c2ccccc2)c2ccccc2)cc1 195775835 AKQOOVGYKIEQTH-UHFFFAOYSA-N 456.177 3.795 0 40 JHAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)ccc1OC(C)C 216455308 CCPBXYBCZDXLTB-QHCPKHFHSA-N 488.650 3.773 0 40 JHAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)OCCO2 222699161 YXZMKKIOCLBHRX-HNNXBMFYSA-N 458.561 3.835 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223287140 HCVGNUOKEPTTCV-FGZHOGPDSA-N 450.564 3.882 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 224183061 DNUPDWMEVUHLRU-UHFFFAOYSA-N 477.435 3.672 0 40 JHAB CN1CCC(CCNC(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)ccc2Cl)CC1 224337381 FSYQTGALNUTFFU-UHFFFAOYSA-N 450.004 3.627 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(N2CCCC2=O)cc1)S(C)(=O)=O 224571738 PJWUFZMVVXYLFT-UHFFFAOYSA-N 463.987 3.960 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225128581 BMSKHZVICVLGMO-JOCHJYFZSA-N 494.057 3.603 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225178605 SCYABWRDYZMYMR-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 225373962 FLPLYGDQFBSVGJ-MOPGFXCFSA-N 456.583 3.977 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 225376821 ZCZWSJKEAJERPC-MOPGFXCFSA-N 454.567 3.731 0 40 JHAB CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3)c2)cs1 226087726 OPXSWNSNPDPKAJ-UHFFFAOYSA-N 490.607 3.565 0 40 JHAB C=C(OCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)nc(O)c32)cc1 253621173 YYTSMKUZDQXSLX-KDOFPFPSSA-N 451.527 3.633 0 40 JHAB COc1ccc(C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)cc1OCc1ccccn1 257205658 BAAWFUSMPDOPMG-HHHXNRCGSA-N 473.529 3.906 0 40 JHAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2)C1)N1CCOCC1 257211042 BXHZNKABVLDAOR-RUZDIDTESA-N 456.970 3.890 0 40 JHAB Cc1cc(Nc2cc(CC3CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC3)ncn2)[nH]n1 257224049 FACICZNGGTVXDS-FQEVSTJZSA-N 485.633 3.972 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2cccc3[nH]ncc23)CC1 257245275 IOUAUGMKUHYCIL-OAQYLSRUSA-N 462.594 3.759 0 40 JHAB O=C1O[C@]2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)C2)CN1CCc1ccccc1 257285392 PGWOQQCAAMUMJG-VWLOTQADSA-N 452.526 3.540 0 40 JHAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2cccc(CNCc3ccccc3)c2)cc1 257301781 RZWUKDPYYVGSOC-NSOVKSMOSA-N 457.618 3.989 0 40 JHAB CN(c1ccccc1)c1ccc(C[C@@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)nn1 257319165 VRAWLODWCYZMCW-FQEVSTJZSA-N 453.550 3.920 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 260978459 NUDXTGISMBHLIE-IRLDBZIGSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc1C 408558657 SKULODVUDNQCDK-UHFFFAOYSA-N 450.988 3.764 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc3ccccc3c2)CC1 408597744 XVDYGSWVKOCNPI-GOSISDBHSA-N 472.010 3.817 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O 408638210 BTTGVLCJFWWWOW-PZKPASOESA-N 460.530 3.879 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 408658671 JZIHDTCFCHXOKU-PGFDOFGXSA-N 472.541 3.909 0 40 JHAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)c1 408662837 NSPUBFICOHGSJT-UHFFFAOYSA-N 468.506 3.603 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3CC)CC2=O)cc1 408670121 WRVPYWDXNTVHER-FQEVSTJZSA-N 466.534 3.741 0 40 JHAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409063689 AZXYMYHXLMORJS-MYPDDRRYSA-O 452.893 3.504 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 409072148 ISZANDNALRNOFR-HGLKBHAMSA-N 482.299 3.680 0 40 JHAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)c1 409143265 MKQJAFXUJKIHIC-KRWDZBQOSA-N 495.605 3.912 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OC)C1=O 409240770 PTBOQXYBGQWSQV-GZTJUZNOSA-N 458.312 3.552 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1cc(C)cc(C)c1 409391346 NIYGILAPXRUBGL-UHFFFAOYSA-N 462.612 3.747 0 40 JHAB Cc1nn(-c2ccccc2)cc1C(=O)N(C)CCN(C)C(=O)c1cn(-c2ccccc2)nc1C 588215599 MSVWOUIDVQHLKM-UHFFFAOYSA-N 456.550 3.519 0 40 JHAB COc1ccc(Cl)c(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c1 1565556677 YWMZMNHJEMDZIG-HOFKKMOUSA-N 491.975 3.781 0 40 JHAB CN(C(=O)CN1CCN(c2cccc(F)c2)C(=O)C1)[C@@]1(c2ccccc2Cl)CCCCC1=O 1615055876 RWXPHOLBVXYVIC-RUZDIDTESA-N 471.960 3.625 0 40 JHAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccccc21 2037915921 BECVKRWTRWUWQK-UHFFFAOYSA-N 468.686 3.994 0 40 JHAB O=C(c1c(F)cccc1F)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 1324438 CHWAYQZHZGNNST-UHFFFAOYSA-N 484.894 3.514 0 40 JHAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C(=O)Nc1ccc(Cl)cn1 2639224 ZNZVROUWXJMIEH-MRXNPFEDSA-N 499.976 3.666 0 40 JHAB O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3350567 NEYJZDKDYQYESF-UHFFFAOYSA-N 458.527 3.792 0 40 JHAB CC(=O)c1ccc2ccccc2c1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3398294 CSQWACNFPUYERB-UHFFFAOYSA-N 486.977 3.608 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F 6148059 VHFJHWDMMMTMKN-GRDNDAEWSA-N 459.287 3.718 0 40 JHAB O=C(NC[C@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 8724888 WNWHCNXPXBQJNQ-IBGZPJMESA-N 498.988 3.657 0 40 JHAB CCC(CC)COC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 8871036 AOJBQLBIUSJLEC-UHFFFAOYSA-N 495.605 3.650 0 40 JHAB O=C(CCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc2c(c1)CCC2 8920597 VERJZGSPFUZERA-UHFFFAOYSA-N 490.991 3.686 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)cc2N1 9206725 GJGCHXLUIREQTN-UHFFFAOYSA-N 469.954 3.827 0 40 JHAB CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1cnn(-c2ccccc2)c1 9218064 ICHDOGPRSCIBFB-UHFFFAOYSA-N 489.601 3.768 0 40 JHAB C[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1)c1ccccn1 9368513 CDFUWTNGEJTVQP-INIZCTEOSA-N 453.520 3.535 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c2)C[C@@H](C)O1 9373270 JFDXJGHPZLYRDG-GHMZBOCLSA-N 485.509 3.764 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1 9412682 FJAFUQNQGZTBRK-SFHVURJKSA-N 470.551 3.951 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)nc2ccccc21 9562633 YOGIZFPMUHRJKV-OAQYLSRUSA-N 461.562 3.866 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NC(=O)c2cccc(C)c2)c1 9957321 XYOKRQZNLSUABW-QGZVFWFLSA-N 467.547 3.561 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9974432 LBBIOVHIJQKVLP-AWEZNQCLSA-N 483.384 3.506 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)nc2ccccc2c1=O 10027922 GFCSDBJWICVEQD-SJLPKXTDSA-N 480.590 3.891 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1Cl 10104836 DWIMPYPXEJRCTJ-UHFFFAOYSA-N 453.905 3.588 0 40 JHAB COc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1OC 10218809 BIBDBEBWVRIOMK-UHFFFAOYSA-N 472.607 3.930 0 40 JHAB CCN1CCN(c2ccc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)cc2)CC1 12543189 MBVVWEMAQRCSJI-UHFFFAOYSA-N 452.624 3.795 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N(C)CC(=O)Nc1cccc(F)c1 12794411 REDCTMJNWNVAMS-UHFFFAOYSA-N 476.430 3.927 0 40 JHAB Cc1ccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 12997450 QQNUVJSBKWETDK-UHFFFAOYSA-N 464.378 3.946 0 40 JHAB Fc1ccc(N2CCN([C@H](c3ccccc3F)c3nnnn3Cc3cccs3)CC2)cc1 13505346 VIMRMUVOSIDJTE-JOCHJYFZSA-N 452.534 3.973 0 40 JHAB CCc1ccc([C@@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 13509144 OCEMXOVNEBCXDM-SANMLTNESA-N 471.561 3.531 0 40 JHAB COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13570935 SYEADHRFGKESAB-UHFFFAOYSA-N 464.566 3.520 0 40 JHAB O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 13948173 CQVQHLKXOOCXBM-UHFFFAOYSA-N 480.412 3.569 0 40 JHAB CCCOc1c(Br)cc(C(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)cc1OC 14084148 AHFSKIKODRFLTA-UHFFFAOYSA-N 471.373 3.763 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CCN3C(=O)Cc4ccccc4C3=O)cc2)cc1 14183883 QBEWMRUGBCGLEV-UHFFFAOYSA-N 457.486 3.501 0 40 JHAB O=C1CCN(c2ccccc2C(=O)N2CCC[C@@H]3CN(CCCc4ccccc4)CC[C@@H]32)C(=O)N1 15005860 MTJYEPWVHHJHIU-VWNXMTODSA-N 474.605 3.692 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c1 15309662 DGZXJSFWASJOOV-UHFFFAOYSA-N 490.603 3.845 0 40 JHAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1)S(=O)(=O)c1ccc(Cl)cc1 15640508 LUCVPRIIQWHXMM-UHFFFAOYSA-N 472.876 3.804 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nc(Cc3ccc(OC)cc3)n(-n3cccc3)c2=S)cc1 16807194 DVIRXIXZISLBGN-UHFFFAOYSA-N 477.546 3.552 0 40 JHAB CCOc1ccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)c4ccc(C)cc4)nn3)CC2)cc1 17307813 JGBWITWCZRGKPU-UHFFFAOYSA-N 480.590 3.872 0 40 JHAB OCCNCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 19366087 QQSBRRVYKYFYQA-UHFFFAOYSA-N 480.600 3.898 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)cc2C)cc1 19856565 QVWZNVRHQNFMKY-UHFFFAOYSA-N 466.559 3.852 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 19856885 UPLKTEIRDSYPLM-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008064 IUMNAIFRSTXHAX-JOCHJYFZSA-N 470.522 3.531 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Br)c(Cl)c2)Oc2ccc(Cl)cc21 20037710 GKIBKKLVPZWHOK-OAHLLOKOSA-N 480.167 3.922 0 40 JHAB Cc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21554997 JNRIMBUAHQWFKJ-LJQANCHMSA-N 451.592 3.791 0 40 JHAB O=C(COC(=O)c1ccc(CN2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 22358743 RZOPGSUOUCAQOQ-UHFFFAOYSA-N 456.848 3.987 0 40 JHAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929942 NCJMXQFMHWXVAF-MUUNZHRXSA-N 498.631 3.840 0 40 JHAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc(CN2CCOCC2)cc1 23958087 KZWUHSHPBDAPCJ-QFIPXVFZSA-N 478.420 3.896 0 40 JHAB O=S(=O)(c1ccc(SCc2nnc(-c3ccco3)o2)nc1)N1CCN(Cc2ccccc2)CC1 23983308 POFMGBGNTRQBDS-UHFFFAOYSA-N 497.602 3.523 0 40 JHAB O=C(O)c1ccc(-n2c(S)nnc2CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 27750559 MEILAZSUXZSLPN-UHFFFAOYSA-N 458.499 3.636 0 40 JHAB O=C(CSc1nnnn1Cc1ccccc1)N1N=C(c2ccco2)C[C@H]1c1cccs1 32829013 VAPODIRQSQXMRY-KRWDZBQOSA-N 450.549 3.846 0 40 JHAB CCn1c(CNc2cccc(C(=O)NC(C)C)c2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 32932749 GIVHDTDYPBBKJW-UHFFFAOYSA-N 483.638 3.981 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)c(OC)c1 33572161 UXRHUQFIHPJECD-UHFFFAOYSA-N 462.568 3.641 0 40 JHAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccncc5)c(=O)n42)c2ccccc2CC3)cc1OC 34106108 BHNVZXSGQCVSHT-RISWYLRJSA-N 481.577 3.731 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](C)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)c1 58201280 YVFCABSIFNNPQK-INIZCTEOSA-N 460.962 3.924 0 40 JHAB CCN(CC)[C@H](CNC(=O)CS(=O)(=O)Cc1cccc(Br)c1)c1ccccc1 65564981 JMDRJBUHOFURMG-HXUWFJFHSA-N 467.429 3.563 0 40 JHAB COc1cc(C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)ccc1OCc1cscn1 70005907 OOLKEUYKQSFVOV-UHFFFAOYSA-N 463.563 3.960 0 40 JHAB CC(C)CCNC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(O)n1 71765041 AZIOJCQXTXYRFS-UHFFFAOYSA-N 464.396 3.576 0 40 JHAB Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2-c2ccncc2)cc1C 89643333 PONDZEPOVYOHII-UHFFFAOYSA-N 491.598 3.883 0 40 JHAB O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100394237 JNASBIMPKSETBB-ZLDRXPSISA-N 464.521 3.805 0 40 JHAB Cc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc1)n2C 100815443 SDQHHDWQOHHPAP-DOMHNGDKSA-N 457.621 3.956 0 40 JHAB COc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)C3CCCCC3)cc1)n2C 100821046 BXCHQLOKRYEVCN-VHXPQNKSSA-N 473.620 3.943 0 40 JHAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102757062 WQZLLYQIRHNZTI-MYGLTJDJSA-N 455.518 3.889 0 40 JHAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 103118007 DLQSIFUJIGGGLC-BHDDXSALSA-N 496.897 3.812 0 40 JHAB COC(=O)/C(=N/Nc1c(Br)cc(Br)cc1Br)C(C)=O 105250472 JYOHLJYUTQVBTK-OQLLNIDSSA-N 456.916 3.504 0 40 JHAB CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCO)ccn4)C3)cc2OC)cc1 114497739 KVXLTGRHKNTTMZ-UHFFFAOYSA-N 462.546 3.842 0 40 JHAB Cc1c(O[C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCCC3 137963133 LTDGKTSOPNVHFF-GBESFXJTSA-N 474.557 3.555 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccccc1Br 138114236 XHDWXUHYPICKIX-QNFHRHJVSA-N 486.753 3.534 0 40 JHAB CCOc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 223491814 ILAIDVFBQMTQQX-UHFFFAOYSA-N 468.575 3.614 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OC2CCCC2)cc1)c1ccc2c(c1)OCCO2 224052335 DPCJLOPOSNIZAL-UHFFFAOYSA-N 474.579 3.964 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(OC2CCCC2)cc1 224132690 JQHJMOGZHRXBFR-UHFFFAOYSA-N 488.606 3.609 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C)c(Cl)c3)CC2)cc1 224160485 BANPNYJEKAFIIG-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCc1ccc(OC)c(OC)c1 224561347 OWDAGRKCIBIETI-UHFFFAOYSA-N 466.559 3.758 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1ccc2ccccc2c1)S(C)(=O)=O 224687152 YKOQVPRRJSECDV-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 224881337 LDBVFKZKMZOYDK-UHFFFAOYSA-N 452.583 3.689 0 40 JHAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1NS(C)(=O)=O 225470735 PGVKVCLWAXGYEK-WOJBJXKFSA-N 458.565 3.540 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1 225505099 VDWGZRKSSWOQID-GOSISDBHSA-N 482.697 3.899 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cc(Cl)cc(Cl)c1 225534349 VOMXAWKWTUSEPE-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4ccccc43)s2)cc1 225814016 QBBYKJGGNPOOSM-INIZCTEOSA-N 458.565 3.680 0 40 JHAB COc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226000126 IXGZMSOXZNCNFE-UHFFFAOYSA-N 486.598 3.600 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242548810 LUIVTCSJUVULPM-JQVVWYNYSA-N 495.439 3.919 0 40 JHAB CC(C)c1cn(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)nn1 257213934 CJTOHFCAJGVABV-GOSISDBHSA-N 468.005 3.984 0 40 JHAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cc(F)cc(F)c2)C1)N1CCOCC1 257230579 GCXYMRFWUVFZQN-RUZDIDTESA-N 476.495 3.654 0 40 JHAB COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccccc3OC(C)C)CC2)cc1 257298811 RNJUBGQHMPBCQR-VTZPFEBOSA-N 498.620 3.970 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260825482 ZITLIRXVYQAKSR-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260939139 INIOSIFJGLNUBM-VXKWHMMOSA-N 487.666 3.873 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3C)C2)cc1OC 408552250 KLGOBOGBWYEBJV-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)c1 408583966 KXQRACLKQMBLJB-UHFFFAOYSA-N 459.568 3.582 0 40 JHAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1C 408651001 ALVFYDJKFQNCGV-SALAOISXSA-N 494.547 3.677 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1 408661833 ONLGESGYXKRMBR-SZPZYZBQSA-N 490.512 3.505 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NCc1ccccc1 408672094 ZIXNSDBGMHXIKR-DDBVPJQNSA-N 491.374 3.896 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 408681874 ZYDZVUCEAUJKBG-UHFFFAOYSA-N 487.691 3.775 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1OCC(=O)O 408929141 HNUSAIBVARGOLW-VIZOYTHASA-N 495.713 3.667 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OC(C)C)c2=O)=N1 409033160 NFPZJBPAJMJQLG-QFVBLGFASA-N 492.597 3.594 0 40 JHAB O=C1CCCc2cc(C(=O)N3CCN(c4nn5cc(-c6ccc(F)cc6)nc5s4)CC3)ccc2N1 615190392 DIZCZHYYEAOORP-UHFFFAOYSA-N 490.564 3.834 0 40 JHAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)COc2cccc(N(C)C)c2)Cc2ccc(F)cc21 643558052 HUNIQMJWEQXIGK-UHFFFAOYSA-N 484.616 3.766 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC 647832 VFAHOSZAARSWIV-UHFFFAOYSA-N 486.546 3.555 0 40 JHAB Cc1ccsc1/C=C(/NC(=O)c1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 689737 MNQLVIRPZJLBGX-ILBGQUFFSA-N 459.571 3.635 0 40 JHAB biogenic,in-vitro CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NCc1ccc2c(c1)OCO2 902844 UWOZMFMEJGUMCZ-UHFFFAOYSA-N 454.552 3.631 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1)C(=O)O 1749962 HJACLWZCFFWBIQ-BZQUYTCOSA-N 495.528 3.924 0 40 JHAB COCCN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(C)cc1 2484409 YPCIWROJQNBTOS-FQEVSTJZSA-N 452.576 3.801 0 40 JHAB O=C1COc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3Cc3ccco3)cc2N1 2656949 UYCLESHEFYFHNR-UHFFFAOYSA-N 466.544 3.878 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1 3217425 QNGNVAPXSVOUKP-LJQANCHMSA-N 479.577 3.928 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2CCc2ccccc2)cc1 3345707 HJFITBFFXAXDCM-UHFFFAOYSA-N 467.595 3.913 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1cc(C(=O)OC)c(C)o1 3376069 VJHLHCMCFDQLQN-UHFFFAOYSA-N 477.469 3.927 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1ccccc1Br 3530189 JZYSSHRWHBVPGL-SFHVURJKSA-N 471.307 3.565 0 40 JHAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1 4089921 GKAORIOAXWKAFR-UHFFFAOYSA-N 481.405 3.797 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1[C@H](c2cn(C)nc2C)[C@@H](C(=O)Nc2ccccc2C)C(=O)C[C@]1(C)O 8455281 RPURMIQNMRGKHW-JHXDXHAQSA-N 488.588 3.663 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)cc2c1 8586346 GWKZTMUOMUDUKB-UHFFFAOYSA-N 498.611 3.994 0 40 JHAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCOCC3)cc21 8596253 NVTQCLAEKFYOCA-UHFFFAOYSA-N 458.555 3.919 0 40 JHAB CCc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccsc1C(=O)OC 8605149 FBEQCKUMEDRLJK-UHFFFAOYSA-N 458.561 3.931 0 40 JHAB CC1(C)Cc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)Nc2ccccc2)CO1 8769883 WUPKYEUMABYCKK-UHFFFAOYSA-N 475.570 3.763 0 40 JHAB O=C(NCC(=O)N(C[C@@H]1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1)c1ccccc1 8801935 JASQIUKCQZXGMH-QHCPKHFHSA-N 469.626 3.576 0 40 JHAB CC(C)Cn1nc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c2ccccc2c1=O 8879046 DTUKECABROYBGP-UHFFFAOYSA-N 456.428 3.904 0 40 JHAB Cc1cc(C)c2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8915268 RQCROSWMBNGQHP-GOSISDBHSA-N 459.951 3.893 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1/C=C/c1ccccc1 8915406 HYDHUPXIJHWGHE-VJPHTDBSSA-N 450.585 3.833 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(F)cc3Cl)C2=O)cc1 9156326 ZBKXKIPXWRLHOW-UHFFFAOYSA-N 497.910 3.930 0 40 JHAB CON(C)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)ccc1Cl 9222158 FCUOZPYKKZTOIS-LLVKDONJSA-N 490.759 3.713 0 40 JHAB O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 9290340 MVDQGUMBQZTZSS-QHCPKHFHSA-N 478.599 3.887 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9302520 ZQELDJTYHXRSII-UHFFFAOYSA-N 467.551 3.556 0 40 JHAB Cc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1S(=O)(=O)Nc1ccc(F)cc1 9385937 MQXKFJUZMGWEHM-UHFFFAOYSA-N 488.566 3.699 0 40 JHAB CC(C)Cn1c(=O)c(CCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(Cl)ccc21 9409889 VGAGAFUPKMZFFT-UHFFFAOYSA-N 452.986 3.987 0 40 JHAB CCCCN1C(=O)c2ccc(C(=O)Nc3cc(OCC)c(N4CCOCC4)cc3OCC)cc2C1=O 9510127 CXUNZFZUVUCLCW-UHFFFAOYSA-N 495.576 3.969 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1 9510609 GXTKIRXMLLJXQF-UHFFFAOYSA-N 460.939 3.899 0 40 JHAB O=S(=O)(CCc1ccccc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 9569493 BSNSCTFAFQVOBP-UHFFFAOYSA-N 456.589 3.813 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(-n2cncn2)cc1 9586875 MFDNKCAIBVAHJI-KRWDZBQOSA-N 488.013 3.976 0 40 JHAB CCn1c(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 9591716 KEFWNZXQBJCYIF-NRFANRHFSA-N 484.622 3.805 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9602429 AQSZNYDVKAJVKQ-SANMLTNESA-N 459.502 3.532 0 40 JHAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)c1 9602989 OUKOMUAUQJFYEY-UHFFFAOYSA-N 455.561 3.629 0 40 JHAB Cc1cc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)no1 9637482 FFWZPTGVRMSDCE-UHFFFAOYSA-N 497.642 3.911 0 40 JHAB COc1cccc2sc(N(Cc3ccccn3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 9708035 QIOCGMYBYNHCKB-UHFFFAOYSA-N 453.545 3.950 0 40 JHAB CC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713261 MLEFSPQJKKODII-KRWDZBQOSA-N 455.518 3.572 0 40 JHAB Cc1nc(COc2ccc(C(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)cc2)cs1 9726158 TVOGTLKZIYPTDK-DEOSSOPVSA-N 464.547 3.619 0 40 JHAB COc1ccc(Cn2nnnc2SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 9783580 KRBUBIRBHKQZBB-UHFFFAOYSA-N 480.619 3.838 0 40 JHAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)c1ccc(S(=O)(=O)C(F)F)cc1 9788216 CNOXNLMXCCAMME-INIZCTEOSA-N 494.497 3.872 0 40 JHAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(OC)cc1 9856993 ACRNARHGACUCGO-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2CC(C)C)c1 9934220 LFIPQNDZJFHLTI-NRFANRHFSA-N 451.523 3.994 0 40 JHAB COc1cc(CCC2CCN(C(=O)c3cccc(S(=O)(=O)NC(C)C)c3)CC2)cc(OC)c1 10028926 CDMLXWHGWUZVCW-UHFFFAOYSA-N 474.623 3.876 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N[C@H](C)c3ccccc3OC)nc2c1 10437999 QRLRZXKPKWLXQB-MRXNPFEDSA-N 483.590 3.817 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1OC 11914676 OGHNUFYAEREFRK-GOSISDBHSA-N 490.965 3.842 0 40 JHAB Cn1c(N2CCN(C(=O)c3cccc(Br)c3)CC2)nc2sc3c(c2c1=O)CCCC3 12323366 IQVGBUYEWBGLQN-UHFFFAOYSA-N 487.423 3.599 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 12515905 BLYJRVGKAWUHMV-QFIPXVFZSA-N 484.666 3.709 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ccc(C(F)(F)F)cn2)c1 12609312 RYQFPVDPGQHPBM-UHFFFAOYSA-N 477.530 3.870 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(I)cc1 12749767 UJEAOFHKJXAYAD-UHFFFAOYSA-N 490.388 3.709 0 40 JHAB COc1ccc(CN2CCCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)cc1 12763258 RQCJZHMZPYJTPA-UHFFFAOYSA-N 468.557 3.742 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4cc(F)ccc4Br)CC3)n2)cc1 12765793 PGNKDXODHNMUJG-UHFFFAOYSA-N 459.319 3.905 0 40 JHAB CCOC(=O)/C=C/c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 12935006 VJKAPOFFCFKPTR-VKUYVZBCSA-N 471.362 3.875 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1 13149539 WWSLALFZEVPYNE-UHFFFAOYSA-N 486.977 3.977 0 40 JHAB COc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1Cl 13572192 HDUMNHWLMFNMAY-KGLIPLIRSA-N 464.012 3.586 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(N3CCCC3)cc2)cc1I 13647193 AOZYTJPYJSHDHU-UHFFFAOYSA-N 472.348 3.725 0 40 JHAB O=C(O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13677947 YSEIJRYVACOWIY-OAHLLOKOSA-N 471.362 3.872 0 40 JHAB CCOC(=O)N1CCC(NC(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)CC1 13955632 QUYZJOUFCLPZAB-RUZDIDTESA-N 474.561 3.840 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 14281673 NMYYUQKONQAJSL-SFHVURJKSA-N 454.548 3.777 0 40 JHAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 15859265 KIKPFNHZDYMQMY-UHFFFAOYSA-N 486.960 3.554 0 40 JHAB 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COc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1 687488 JZDXUBSDLXCILB-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB CCOC(=O)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 1253532 SBZLCZKZUYJCJL-UHFFFAOYSA-N 468.604 3.882 0 40 JHAB CCC(C)(C)NC(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c3ccccc3n12 1325915 XPCHHXZPYDNQQW-IRXDYDNUSA-N 470.643 3.870 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1C[C@@H](O)c1ccccc1 2092120 MAXJDDNQLDCTFP-CLCZQPDDSA-N 451.526 3.586 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2680695 FQZBGYZILKSKIZ-PHJXOXRPSA-N 450.585 3.520 0 40 JHAB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4ccc(Cl)cc4)ccc(=O)n2C3)CC1 8300437 GIOYFNSJNNNOBL-ZWKOTPCHSA-N 484.000 3.576 0 40 JHAB biogenic,in-vitro O=C1C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccc(Cl)cc1Cl 8694533 SMFPARYUUVFPMF-INIZCTEOSA-N 477.377 3.677 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2cccc(Br)c2)c1 8898112 MYXOORWGOAPJBT-UHFFFAOYSA-N 454.390 3.798 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1c1ccccc1 8915449 APINEEKRTLUYPC-RVEOMLOUSA-N 472.566 3.615 0 40 JHAB COc1ccc(CCNC(=O)c2cn(C3CC3)c3c(OC)c(F)c(F)cc3c2=O)cc1OC 8991192 JWEJXLMLSRCXSV-UHFFFAOYSA-N 458.461 3.613 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cc(=O)[nH]c2ccccc12 9203130 WEKUTZGHSAMMEI-UHFFFAOYSA-N 455.442 3.859 0 40 JHAB COc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 9308433 XHSTVGYORHSUAY-UHFFFAOYSA-N 470.316 3.658 0 40 JHAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9440006 IAYFUPQRGFGAQB-UHFFFAOYSA-N 482.430 3.826 0 40 JHAB CCn1c(CN2CCC[C@H]2c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 9467486 FCHIJWQNOZEBQI-NRFANRHFSA-N 472.611 3.661 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)c1ccc2c(c1)CCCC2 9494720 PYENJEQBFFOUDM-OYLFLEFRSA-N 484.394 3.972 0 40 JHAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9499178 RDIUHDZSTJBEHK-NEKDWFFYSA-N 467.525 3.937 0 40 JHAB COCCn1c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc21 9511806 PAVHHSKZCNDEGV-QGZVFWFLSA-N 465.579 3.600 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3cccc(F)c3)n2)cc1OC 9530614 OPQXKLARJCXCKE-LJQANCHMSA-N 492.536 3.936 0 40 JHAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1Cc1cccs1 9580320 RQPUQLXSGZLCJH-HNNXBMFYSA-N 465.622 3.550 0 40 JHAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9618552 FRDQNLPXZROSGU-GOSISDBHSA-N 451.552 3.506 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cc(C(F)(F)F)ccc1Cl 9633906 JDEJTZPZZNBHCE-HNNXBMFYSA-N 468.859 3.932 0 40 JHAB CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2 9747997 OZEALGCKSPYHHV-UHFFFAOYSA-N 450.608 3.958 0 40 JHAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCN(c2ccc(F)cc2)CC1 9828496 LFETUROXLMQSRR-UHFFFAOYSA-N 495.001 3.628 0 40 JHAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1 9951282 NYZHKWLRXOPTTN-KSFYIVLOSA-N 486.981 3.984 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 9954261 RQALIIDVSAHYEG-NDEPHWFRSA-N 481.556 3.510 0 40 JHAB Cc1ccnc(-n2c(SCC(=O)NCCCN(C)c3ccccc3)nc3ccccc3c2=O)c1 10349488 RWVYINFGTYASSC-UHFFFAOYSA-N 473.602 3.824 0 40 JHAB COc1ccc(C(=O)n2ccc(C)c/c2=N\C2CCCCC2)cc1S(=O)(=O)N1CCCC1 10799696 VHJGRUVIOIUHAJ-WJTDDFOZSA-N 457.596 3.512 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H]2CCCN2c2ncnc3ccccc23)ccc1C 11247695 SYCBZCLCVQOJAV-OAQYLSRUSA-N 467.595 3.576 0 40 JHAB COc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 11852631 XEDIDQHALWXMSD-QBRBXANFSA-N 459.539 3.879 0 40 JHAB biogenic COc1ccc(-n2c(SCC(=O)NCCOc3ccccc3OC)nnc2-c2ccncc2)cc1 12522452 LASVOLADJWKJER-UHFFFAOYSA-N 491.573 3.634 0 40 JHAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1C 12901253 INHCAJHOWLMPAY-UHFFFAOYSA-N 471.554 3.563 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12902310 VYBQACAHCNDWIY-UHFFFAOYSA-N 455.624 3.552 0 40 JHAB Cc1nc(CSCC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cs1 13006082 PZNBUEMETNROEQ-UHFFFAOYSA-N 480.464 3.525 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 13038962 JOZCTQFSJFYLND-UHFFFAOYSA-N 481.574 3.890 0 40 JHAB Cc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 13126575 QLUBZMVJIQLECC-XLIONFOSSA-N 482.631 3.606 0 40 JHAB COc1cc(OC)c2c(-c3ccccc3)cc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc2c1 13128053 YTYWSUTYSSAGQY-QGZVFWFLSA-N 486.615 3.657 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)NCc1ccc2c(c1)OCO2 13130012 RYBIYALIRJZGIF-UHFFFAOYSA-N 498.358 3.933 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccn[nH]2)cc1OC 13150729 FYRGKDCCZKFLCR-QFIPXVFZSA-N 468.579 3.931 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498678 QKUZLAOKIGLECE-URXFXBBRSA-N 492.580 3.543 0 40 JHAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cs1 13551180 HBSZKPCCNFCVEC-FQEVSTJZSA-N 475.592 3.865 0 40 JHAB O=C(NCCc1ccc(-n2cccn2)cc1)N1CCN(Cc2ccc(Br)s2)CC1 14197044 HNRIDNIFGNIOOC-UHFFFAOYSA-N 474.428 3.766 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCc1ccc(COCC(F)(F)F)cc1 14848966 FMJXIWTWFNBPPY-UHFFFAOYSA-N 475.393 3.698 0 40 JHAB CCOC(=O)/C=C1/C=C2C=C[C@@]3(CC(C)(C)N/C3=C\C(=O)OCC)C(OC)=C2CC(C)(C)N1 15022484 MWMJUPIMVFFISU-SZFLMEOYSA-N 456.583 3.807 0 40 JHAB Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 15967693 OPXHLGNYZGUKKP-GBXYDCMPSA-N 476.536 3.644 0 40 JHAB biogenic COc1ccc(NS(=O)(=O)c2cc(NC(=S)NC[C@@H]3CCCO3)ccc2N2CCCC2)cc1 16181220 CFOZKCMEBSNGMM-FQEVSTJZSA-N 490.651 3.562 0 40 JHAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1cc(Br)ccc1OC 16517540 UPXJNWPJUNXPEK-IBGZPJMESA-N 475.295 3.904 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccc(C)cc3)CC2)cc1OC 17370685 GRMUUOLZTGHNEQ-UHFFFAOYSA-N 486.615 3.887 0 40 JHAB Cc1ccc(CN(C)C(=O)CSc2nnc(SCC(=O)N(C)Cc3ccc(C)o3)s2)o1 19285787 KHCCLQBURCZABX-UHFFFAOYSA-N 480.637 3.842 0 40 JHAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCOC(=O)c3cccnc3)c2c1 19792952 XCSXHWUTJUUKPG-UHFFFAOYSA-N 451.479 3.642 0 40 JHAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 20004981 AHBLQROOSQSNGM-HSZRJFAPSA-N 496.629 3.835 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 20012273 YBDMTPBXSJOVKI-SFHVURJKSA-N 486.565 3.911 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccccc1 20107388 STAYPFQDXMIDLB-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB Cc1ccc(-c2noc([C@@H]3[C@@H]4C[C@@H]5OC(=O)[C@H]3[C@@H]5C4)n2)cc1S(=O)(=O)Nc1cccc(F)c1 21021800 LXWXKZHABVUJBZ-GATGEHCGSA-N 469.494 3.650 0 40 JHAB CCc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc4c(c2)OCO4)C3)cc1 21810263 OTFJEHCTFTYCEF-UHFFFAOYSA-N 478.574 3.762 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 23257709 YXXVMOXGLZPTNT-MUUNZHRXSA-N 456.590 3.858 0 40 JHAB COc1cccc(-n2nc(C)c(CCC(=O)NCc3ccccc3CN3CCOCC3)c2C)c1 23908276 ZDFBKMMCANHHDY-UHFFFAOYSA-N 462.594 3.579 0 40 JHAB CCc1nc(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cs1 24353714 UWZNBAGLFOXPBV-UHFFFAOYSA-N 453.939 3.884 0 40 JHAB CN1C(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C(=O)C12CCCCC2 24592869 LBZUBFBYQFZITI-UHFFFAOYSA-N 469.563 3.649 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1 24750188 DWTPFJBVPLUUFV-ZHZULCJRSA-N 483.565 3.706 0 40 JHAB COCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1 25309638 HJEBZTQXBZWZAX-HSZRJFAPSA-N 466.490 3.867 0 40 JHAB COc1ccc(CSc2nnc(Nc3cccc(Br)c3)c(=O)n2C)cc1OC 28538563 SEUBKIGUYOQBBH-UHFFFAOYSA-N 463.357 3.991 0 40 JHAB CCCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 33725659 OXFOJYNQMYKSAU-UHFFFAOYSA-N 453.004 3.888 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 34867541 ZWJLEUMBAHFSKN-UHFFFAOYSA-N 457.983 3.747 0 40 JHAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 35535507 PUSBRGIEWYJAKU-ZYSHUDEJSA-N 459.992 3.508 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 38908204 QUQKQOVCEVMWTO-UHFFFAOYSA-N 494.592 3.739 0 40 JHAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)COc3ccc(Cl)cc3)cc(=O)n21 41077164 OENRXTIHBHGGFJ-UHFFFAOYSA-N 467.913 3.722 0 40 JHAB CC(=O)Nc1ccc(CN2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cc1 57774436 HNDFKJNTUOKCBK-BWKNWUBXSA-N 452.574 3.955 0 40 JHAB CCCCN1CCCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 58210565 BKLDPSVDGVGSHG-OAHLLOKOSA-N 462.443 3.819 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3)n(CCc3ccccc3)c(=O)c21 64817058 IUXHTIISDLPIOK-UHFFFAOYSA-N 461.591 3.573 0 40 JHAB CC(C)(C)OC(=O)NCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 68605657 VOWALDMXRUYSRN-LJQANCHMSA-N 460.575 3.635 0 40 JHAB COc1ccc(-c2n[nH]cc2[C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)cc1 96117649 NTGMIFSLKLRDCS-IBGZPJMESA-N 457.581 3.830 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1 100399001 BVACNIVVTQYJHI-WKKZXMQZSA-N 482.536 3.511 0 40 JHAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)c1ccccc1 103459108 CLHIUAVAKWREBE-CLAROIROSA-N 495.373 3.554 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218228709 LUIVTCSJUVULPM-CNNODRBYSA-N 495.439 3.919 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222622764 LFPJAMIUGVPUJU-FQEVSTJZSA-N 498.020 3.577 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222726072 HPTVYCILBNESFE-NRFANRHFSA-N 487.666 3.710 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222996291 YZDCRSAMECQOGB-QHCPKHFHSA-N 487.666 3.612 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(C)(=O)=O 223187499 QLUWQGPRMAVBPB-GJZGRUSLSA-N 450.988 3.869 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223702857 NRFKIZQQEUNWSV-SFTDATJTSA-N 451.504 3.575 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOCc3ccccc3)c2)CC1 224108651 HQMCDNSIGIIQKQ-UHFFFAOYSA-N 450.988 3.707 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1Cl 224160637 VFZSALASHFCNMX-UHFFFAOYSA-N 468.978 3.525 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)S(C)(=O)=O 224241218 IWYLKNBVCHUUGK-UHFFFAOYSA-N 458.502 3.967 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224285338 QUFAVDOGNYOZPZ-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(SC(C)C)s3)CC2)cc1 224600127 WLVHYDIMKWOMJG-UHFFFAOYSA-N 454.643 3.528 0 40 JHAB CCc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224689601 ZDSCUQWEPMKLOO-FQEVSTJZSA-N 457.640 3.706 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224839289 ITVSBNFMYLDAPE-QGZVFWFLSA-N 469.969 3.660 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(OCc2ccccc2)cc1 224992659 AUXNAHMMEYHMLE-UHFFFAOYSA-N 495.601 3.507 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)ccc21 225106520 GTASSIYDFPDLCY-LJQANCHMSA-N 487.647 3.696 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)Cc1ccccc1 225127026 AYPZVDMDEVSWMQ-UHFFFAOYSA-N 461.436 3.805 0 40 JHAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(C)ccc1C)S(C)(=O)=O 225769061 FKTSFEWSMNBYES-QFIPXVFZSA-N 458.624 3.713 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCN(C)C[C@H](Cc2cccc3cccnc23)C1 257200454 ADKJERGWZICWQK-FQEVSTJZSA-N 471.561 3.752 0 40 JHAB O=C(N1CCOC[C@@H](Cc2cccn3nccc23)C1)C1(Cc2ccccc2F)CCOCC1 257344567 ZXUVIKREQQDUCY-FQEVSTJZSA-N 451.542 3.530 0 40 JHAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C 260821946 WWTYRNGSRQEHKT-JOCHJYFZSA-N 499.677 3.588 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261028016 WTCAUWGZMXOEGZ-IRXDYDNUSA-N 498.020 3.577 0 40 JHAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 408597628 VPMHYGOMIIKVRK-UHFFFAOYSA-N 452.960 3.502 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408651602 NOFUABDWBQSLBT-WOJBJXKFSA-N 452.894 3.540 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC(C)C)cc3)c2=O)=N1 409035255 JJHISOREHNKCPM-RNHBDSLOSA-N 462.571 3.586 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(=O)OC 409276249 ZKHYCYATZFZFOF-CIAFOILYSA-N 498.557 3.929 0 40 JHAB O=C(c1cccc(F)c1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccs1)C[C@H]2c1ccccc1 585106960 MGELOIQUMMQEAC-WIOPSUGQSA-N 450.535 3.925 0 40 JHAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N1CCC[C@@H](CO)C1 643583763 KVDYJVFMBZNYMD-OAQYLSRUSA-N 464.610 3.627 0 40 JHAB Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 837189 MXUOSUMPVMRHGA-NBAFEDJBSA-N 465.505 3.613 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325272 LIBWRCDLQRPRIZ-MRXNPFEDSA-N 483.359 3.890 0 40 JHAB CC(C)Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2nnn(Cc3ccccc3)c2n1 1331218 VHIZNIQAWOPSPS-UHFFFAOYSA-N 491.621 3.996 0 40 JHAB O=C(C1CCCC1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[nH]2)CC1 1355315 BUXYTMQGMOYIQS-UHFFFAOYSA-N 475.380 3.766 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1376180 ZQAFMMBIWZENID-XMMPIXPASA-N 486.557 3.567 0 40 JHAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)NC[C@@H]1CCCO1 2720926 ZRRGDUMDBCHWRE-INIZCTEOSA-N 468.966 3.908 0 40 JHAB NC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)sc2c1CCCC2 3306751 DANSEFPEOPEUMC-UHFFFAOYSA-N 482.027 3.806 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)[C@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c(C)c1 3367283 PTENGQJJFOQVPN-DVECYGJZSA-N 456.539 3.823 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1 6501424 FYKQGCJHQNHSHV-HXUWFJFHSA-N 450.543 3.502 0 40 JHAB CCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1 6600913 WWOFBQZQNGOCBY-UHFFFAOYSA-N 457.017 3.554 0 40 JHAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1 8704886 CJTBQUCUHOFUSK-UHFFFAOYSA-N 466.585 3.921 0 40 JHAB C[C@@H](CCc1ccco1)NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 8719547 SAVZVUOQSYUVJR-KRWDZBQOSA-N 470.547 3.993 0 40 JHAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 8724177 IWOVFJLWZKPRGW-OAQYLSRUSA-N 471.558 3.920 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-n2cncn2)cc1 8724286 OQVRHOXECXOIGH-IBGZPJMESA-N 489.601 3.699 0 40 JHAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC 8879586 GJUCISJFNWSZTI-YADARESESA-N 486.565 3.877 0 40 JHAB biogenic COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O 8900014 YGBHPEFQFYTOFG-NRFANRHFSA-N 499.873 3.790 0 40 JHAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1 9050649 DSVNFXZNGBKSLI-FGZHOGPDSA-N 476.602 3.916 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1Cl 9127368 QVZJMAYIYLXSGL-UHFFFAOYSA-N 494.978 3.805 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)CC2=O)cc1 9191156 QTBKNTFCTFNEIX-GOSISDBHSA-N 489.528 3.956 0 40 JHAB C[C@H]1CN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)CCO1 9257035 XRXPESITWHDQBF-INIZCTEOSA-N 459.468 3.644 0 40 JHAB COc1ccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2-c2ccncc2)cc1 9378843 PHBLRKIGOPEACQ-UHFFFAOYSA-N 488.573 3.877 0 40 JHAB COc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)c(OC)c1 9448230 MBALXQKHWUKKNB-UHFFFAOYSA-N 454.486 3.967 0 40 JHAB O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9544620 LLGSTIHGQRDMKC-UHFFFAOYSA-N 470.469 3.516 0 40 JHAB NS(=O)(=O)c1cccc(N/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)c3ccccc32)c1 9580537 OHEYHQBENBHJOR-DEDYPNTBSA-N 453.907 3.627 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnnn2C)c1C(=O)N1CCCCC1 9593235 SCOXREQMKNXEFV-UHFFFAOYSA-N 456.597 3.604 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)C1 9613554 BAROMHVZKYQFAO-GOSISDBHSA-N 465.579 3.532 0 40 JHAB C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl 9630661 GYMQEEITYXFRKJ-OWFXSXJRSA-N 454.354 3.591 0 40 JHAB COc1cccc(-n2cnnc2SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 9782759 FOSNJOPANABYEI-UHFFFAOYSA-N 487.585 3.979 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 9913970 UGIXIANDYOGOKN-UHFFFAOYSA-N 455.536 3.817 0 40 JHAB O=c1c2ccccc2nnn1CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 9981026 IJGWATLFQMYNAN-UHFFFAOYSA-N 496.346 3.655 0 40 JHAB COc1cc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC 10112631 LNEHIGYPZABMKZ-UHFFFAOYSA-N 470.547 3.752 0 40 JHAB CC1(C)CC(=O)c2sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc2C1 10187151 ZXRAVKUMAQOCJW-LLVKDONJSA-N 474.029 3.805 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3ncc(-c4ccccc4)o3)CC2)cc1 11557575 UEERPHZDZDQTFD-UHFFFAOYSA-N 453.564 3.552 0 40 JHAB CC(C)c1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)nn1[C@@H]1CCS(=O)(=O)C1 11997203 OKAGTEDYJVMCAD-QGZVFWFLSA-N 456.568 3.527 0 40 JHAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 12138185 KDLSPUODFPQAFT-LJQANCHMSA-N 455.580 3.757 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21 12376441 JXYUNDORNGMXEL-VIDGLSEISA-N 477.564 3.708 0 40 JHAB C[C@H]1CCc2c(sc3nc(SCC(=O)NCc4ccccc4CN4CCOCC4)nc(N)c23)C1 12521821 IZJVXWRZNXTAPW-INIZCTEOSA-N 497.690 3.639 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 12611688 NDOGKVJQVFREKT-KDURUIRLSA-N 489.638 3.504 0 40 JHAB COc1ccccc1-c1noc(COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)n1 12638553 MHSYWTBQXXSUDA-UHFFFAOYSA-N 482.518 3.583 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 12714725 CZVOREVQEALQDM-OAQYLSRUSA-N 495.605 3.871 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1Br 12857141 WREDZRNJGAQPMM-ACJLOTCBSA-N 455.349 3.619 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)C1 12902775 LSVZFWREOXPCGE-MRXNPFEDSA-N 471.550 3.558 0 40 JHAB biogenic Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)s1 12913183 KVQZVGFZLSHFKV-UHFFFAOYSA-N 494.013 3.987 0 40 JHAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cnn1-c1ccccc1C(F)(F)F 12918170 BQLRKYZUDVILNS-UHFFFAOYSA-N 494.495 3.942 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501170 BLSUNYWKTQEQFA-JOCHJYFZSA-N 466.586 3.672 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1 13501602 HVPOGWOPLNREOG-UHFFFAOYSA-N 450.564 3.828 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1 13501637 DHQCQRSFWUKKLT-UHFFFAOYSA-N 496.589 3.619 0 40 JHAB C[C@H]1CN(CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](C)O1 14244747 XDKHONBHZVDYDK-GJZGRUSLSA-N 462.944 3.586 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 14304850 WLLXLZSMTMGHDK-GOSISDBHSA-N 456.539 3.903 0 40 JHAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 14801665 WAQINBHSFBZRRD-FOCLMDBBSA-N 476.540 3.805 0 40 JHAB Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1 15311611 CXROILKXMHPJGJ-UHFFFAOYSA-N 463.987 3.582 0 40 JHAB CN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2C1 15880098 PZTTVDTVHMUPIU-UHFFFAOYSA-N 468.604 3.525 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 16293454 PXTJUQNFLYAYHB-UHFFFAOYSA-N 453.520 3.772 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(F)cc1 16429981 KKJFAXGSYKSEJR-UNOMPAQXSA-N 465.462 3.990 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)c(OC)c1 17011471 JELCUFBXKSRFPU-UHFFFAOYSA-N 478.480 3.977 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(C2CCCCC2)[C@H](C)C(=O)NC2CCCCC2)cc1 20097827 NAANEMUKIOBZBY-NMWVFERUSA-N 489.682 3.681 0 40 JHAB CC(=O)c1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1 20171946 NTBKZPPIZOVNEI-UHFFFAOYSA-N 460.559 3.913 0 40 JHAB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(I)cc1)N(C)CC3)OCO2 20758258 VYGSFFKYPSVJSD-OAHLLOKOSA-N 465.287 3.831 0 40 JHAB biogenic C[C@H]1CN(C(C)(C)CNC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)C[C@@H](C)O1 21526658 SASNXVVVXGGVPU-VWPQPMDRSA-N 451.611 3.696 0 40 JHAB COc1cccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc(Cl)c2)c1 22137760 VOIUJWGBGCOHLM-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4cc(-c5ccc(Cl)cc5)[nH]n4)nc13)O2 22742235 SHHQWNZXJRAEOH-SFHVURJKSA-N 484.911 3.886 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCN(Cc2ccccc2)CC1 22928815 KLBJMZJGZKDBHV-HSZRJFAPSA-N 464.614 3.743 0 40 JHAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 23994672 URERCMIEVDGYOZ-UHFFFAOYSA-N 486.903 3.514 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1-c1nnnn1C1CC1 24843462 CAOMBMKKUOWRJE-UHFFFAOYSA-N 464.345 3.637 0 40 JHAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 25605202 JKGLPGLXTJCBGJ-JOCHJYFZSA-N 459.575 3.799 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCCCC1 26116307 WSZMUFAFYGCERF-UHFFFAOYSA-N 475.636 3.974 0 40 JHAB CN(CCOc1ccc(Cl)cc1)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 29119045 WNSGTMIXKOEGHX-GOSISDBHSA-N 455.864 3.957 0 40 JHAB O=C([C@@H]1CN(C(=O)c2cc(-c3ccco3)nc3ccccc23)c2ccccc2O1)N1CCOCC1 32788072 PLILBTGCDJKNBW-VWLOTQADSA-N 469.497 3.761 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3CCN(C(=O)Nc4ccccc4)CC3)[C@@H](c3ccco3)C2)cc1 35306388 JOTACYRGRAKHOR-XMMPIXPASA-N 487.560 3.816 0 40 JHAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCCN3CCOCC3)o2)c1 39844110 IPEHBDIGSIGROK-UHFFFAOYSA-N 461.971 3.880 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cccs1 49586984 KRGSMLSRAUCUOA-UHFFFAOYSA-N 474.560 3.767 0 40 JHAB Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 62569675 HTCXMLSLSLXBOT-UHFFFAOYSA-N 497.404 3.660 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64986005 JJSMEUGOKSRKKI-QHCPKHFHSA-N 480.542 3.685 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2 67291159 KQZDSARMVYJZHM-UHFFFAOYSA-N 489.509 3.633 0 40 JHAB Ic1ccccc1N(I)I 71617560 YONMHYYSOOTZEM-UHFFFAOYSA-N 470.817 3.798 0 40 JHAB O=C(CCCn1cnc2ccccc2c1=O)NCCn1ccc2cc(Br)ccc21 72400386 CONQPPACJAHWAJ-UHFFFAOYSA-N 453.340 3.710 0 40 JHAB O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 89878781 LNRCGCFAQTWDOJ-UHFFFAOYSA-N 465.600 3.915 0 40 JHAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2cccs2)c(=O)n1Cc1cc(=O)oc2cc3c(cc12)CCC3 96839111 LGOYLHVBGXKFNA-WAABYBJHSA-N 491.634 3.839 0 40 JHAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(F)ccc21 100821138 BCUALIKGYGICGZ-SHHOIMCASA-N 481.574 3.867 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1 100861244 CIKWIYJAIODGQU-WJTDDFOZSA-N 469.563 3.941 0 40 JHAB O=C(CSc1nnc2nc(O)c(Cc3ccccc3)nn12)Nc1ccccc1C(F)(F)F 101144167 XOVHUSLATWIXKQ-UHFFFAOYSA-N 460.441 3.565 0 40 JHAB O=C1/C(=C/NCCCN2CCOCC2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 101277876 SJKLZWWMPGLROR-LTGZKZEYSA-N 459.468 3.545 0 40 JHAB CSc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1NC(C)=O 101808851 LUMPNCFEYGKCIC-WADIDORASA-N 458.580 3.568 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223598475 NISWXWPJYPTCGC-XMMPIXPASA-N 487.666 3.957 0 40 JHAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(F)cc1)S(C)(=O)=O 223707363 JWPKNWMKZYQEFT-HXUWFJFHSA-N 450.576 3.863 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224126371 FYSKBGFYPXBBDU-DEOSSOPVSA-N 499.677 3.936 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224816001 QRVJHMXNBWCPGE-FQEVSTJZSA-N 473.639 3.542 0 40 JHAB CC(=O)c1cccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 224851421 BXCFFUVUQJQSTC-UHFFFAOYSA-N 474.623 3.928 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224996375 URSQTYUPEIYIJV-HXUWFJFHSA-N 468.594 3.991 0 40 JHAB CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)s1 225064841 AVNGHCXWWMGFRX-UHFFFAOYSA-N 470.642 3.866 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225217602 FLUQXPVPWBTMKP-QFIPXVFZSA-N 494.057 3.603 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1OC 225739325 PIABAIIVKJIQCA-UHFFFAOYSA-N 456.545 3.929 0 40 JHAB CN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225792077 XTYPWJHCGUSFRG-IEBWSBKVSA-N 467.012 3.689 0 40 JHAB O=C(Nc1ccc(OC2CSC2)cc1)C1(NS(=O)(=O)Cc2ccc(Cl)cc2F)CC1 225928860 ORZHBYDATHWPTP-UHFFFAOYSA-N 470.975 3.564 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(C(=O)c3cccc(Cl)c3)C2)CC1 257268528 MMCTUJZGHWLRDL-SANMLTNESA-N 488.003 3.945 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1Cl 260912643 BHKMVRRJPMWTJV-MRXNPFEDSA-N 483.030 3.996 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cl)C2)cc1C 408554616 CVIYYGBXBGYGQB-GOSISDBHSA-N 450.988 3.764 0 40 JHAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)c1 408571784 FYJUHECTVYPQSL-KRWDZBQOSA-N 484.622 3.529 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1Cl 408583341 HPXWPHSHCLTVMI-INIZCTEOSA-N 458.967 3.921 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 408652399 CMKMUFHSEUSTFT-KDURUIRLSA-N 452.894 3.900 0 40 JHAB 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(F)cc1 408655860 RYTZWMREOHBOLP-JYKFVMEGSA-N 478.907 3.772 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3)C(=O)[C@H]2C1 408675199 ALAANOVEYZHBKT-VXKWHMMOSA-N 470.529 3.582 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1OCC 408739081 SSRICYXZQGSYBJ-PZHBDVNGSA-N 482.989 3.850 0 40 JHAB CCOc1ccc(N([C@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S(C)(=O)=O)cc1 409137655 XRBXJWCVQKYZSC-CQSZACIVSA-N 480.608 3.605 0 40 JHAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C 409166505 CTMLUCZTAGEIFR-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)cc1 409342435 DZPMVJYOBKDGCT-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)c1 585273965 HKYOCTJDOHRILO-MUUNZHRXSA-N 479.621 3.865 0 40 JHAB CCN1CCCCN(C(=O)CCc2ccnn2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643582948 UQMOEAUTRNITOK-QFIPXVFZSA-N 454.615 3.931 0 40 JHAB O=C(NCc1ccccc1)[C@H]1C[C@@H](NCc2ccc(F)c(F)c2)[C@H](c2cnc(C3CC3)[nH]2)[C@@H]1O 2332241903 FSUFAMZKXMGVOI-DYJHZFTCSA-N 466.532 3.505 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)o1 888360 DXINWKKIRUREJE-HSZRJFAPSA-N 492.536 3.647 0 40 JHAB COc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3cc(Cl)ccc3C)c(=O)[nH]c2c1 917974 SLMMBZCSHOXKEP-HXUWFJFHSA-N 476.982 3.868 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376172 WMIQNRGDZCHTPS-RUZDIDTESA-N 466.501 3.510 0 40 JHAB CCc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c3c(sc2n1)CCCC3 1377032 IIXFCOMUQBUQRM-UHFFFAOYSA-N 460.600 3.783 0 40 JHAB CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(OC)c(O)c1 1459577 BYRFIGOSVQZOBB-UHFFFAOYSA-N 497.544 3.911 0 40 JHAB CCOC(=O)[C@H]1CCCCN1C(=O)C1=NOC2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1 1491223 WFDULUFPKPBXOO-JOCHJYFZSA-N 483.609 3.679 0 40 JHAB CCOC(=O)c1[nH]c2c(Br)cc3c(c2c1CCN1C(=O)c2ccccc2C1=O)OCCO3 2106698 MEWKUGORKBMKJI-UHFFFAOYSA-N 499.317 3.717 0 40 JHAB biogenic CSCC[C@@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)O 2275437 WNTOYMIYHAEKCQ-GFWHJHDHSA-N 477.380 3.543 0 40 JHAB COCCn1c(SCC(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCC3 2632988 AQNYOQOAZLYXMB-UHFFFAOYSA-N 455.605 3.665 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)cc1 2662017 NZVRGVJWCNOQIO-UHFFFAOYSA-N 474.513 3.997 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3c2=O)cc1 2693200 FJWPHXFOJCCTJP-UHFFFAOYSA-N 490.537 3.553 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)=O)cc3)cc2)cc1 3410659 IPUODQZJHSABDW-UHFFFAOYSA-N 454.504 3.716 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N2CCc3ccccc3C2)cc1 3431332 XLMLJDMLAYWGIO-UHFFFAOYSA-N 494.569 3.628 0 40 JHAB COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)N(c3cccc(SC)c3)C(=O)[C@@H]2C1 3840385 DWMFTJYVXXSYHU-LIRRHRJNSA-N 471.604 3.869 0 40 JHAB biogenic,in-vitro COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@@H](C)C2)cc(Br)c1O 4083953 OWDKJMRPVXKRPH-OMXAPOSASA-N 453.333 3.913 0 40 JHAB Cc1[nH]c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc1Cc1ccccc1 8719891 IIYHFFRSERFAOP-INIZCTEOSA-N 458.609 3.679 0 40 JHAB CCn1cnc2c1c(=O)n(CC(=O)N(Cc1ccco1)C1=CCCCC1)c(=O)n2Cc1ccccc1 8720165 KMSBGKCFCBDRIO-UHFFFAOYSA-N 487.560 3.508 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)n2C)c1 8772333 JENFEAUDIYCXKP-GOSISDBHSA-N 458.609 3.543 0 40 JHAB COc1ccccc1[C@@H]1SCCN1S(=O)(=O)c1ccc(I)cc1 8833859 AYCURNVAPGZQOK-INIZCTEOSA-N 461.346 3.736 0 40 JHAB Cc1csc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)cc(=O)n12 8899764 HLICPRDZNIKVBI-QGZVFWFLSA-N 457.556 3.933 0 40 JHAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Oc3ccccc3)cc1)c(=O)n2Cc1ccccc1 9119575 GWMTVFJJLKTYSS-UHFFFAOYSA-N 495.539 3.859 0 40 JHAB COc1ccc(C(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1F 9166270 QGBNYDOTJQXBBK-UHFFFAOYSA-N 454.404 3.791 0 40 JHAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2C)cc1Cl 9263722 IWOURXZBKXURIW-UHFFFAOYSA-N 487.969 3.808 0 40 JHAB COCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs/c1=N\c1ccccc1 9280961 DLCSJRWAMAHLLD-LJIFUJIGSA-N 487.647 3.893 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)c(C)c2)cc1 9356507 JAIGKTGOYKKAIJ-UHFFFAOYSA-N 454.548 3.542 0 40 JHAB CCCNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 9396776 BMSSPFYJWMHVOY-VKAVYKQESA-N 459.502 3.820 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1 9446241 NSKJNFSDLULZHT-UHFFFAOYSA-N 478.530 3.824 0 40 JHAB Cc1cc(=O)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)nn1-c1ccccc1C(F)(F)F 9514704 LJWAKNLGEDURPD-UHFFFAOYSA-N 470.451 3.617 0 40 JHAB Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2F)c1 9594289 QGCBWMBJJCNGST-XMMPIXPASA-N 465.550 3.821 0 40 JHAB C[C@H]1c2cccc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)c2O[C@@H]1C 9666858 PVYPUIHTMQRNCV-IAGOWNOFSA-N 464.953 3.733 0 40 JHAB O=C(CNc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9725952 SOWRJRVTONIPBC-UHFFFAOYSA-N 452.374 3.674 0 40 JHAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)NCCc1ccccc1 9751030 AMUXECUFNXDLPE-SFHVURJKSA-N 463.559 3.773 0 40 JHAB CCOc1ccc(CC(=O)N2CCN(C(=O)Cc3ccc(OCC)c(OCC)c3)CC2)cc1OCC 9762100 TYCPWLXCKUHIQR-UHFFFAOYSA-N 498.620 3.737 0 40 JHAB CCCCn1c(COC(=O)c2cc(OC)ccc2Br)nc2cc(S(N)(=O)=O)ccc21 9791360 YNTSTXRXFZGDEB-UHFFFAOYSA-N 496.383 3.612 0 40 JHAB Cc1ccc(-c2csc3ncn(Cc4cccc(S(=O)(=O)N5CCOCC5)c4)c(=O)c23)cc1C 9799357 UBTUEIXYVYXBAO-UHFFFAOYSA-N 495.626 3.811 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2cc(C)ccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973951 DHAYGEGKZDXROB-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB COc1cccc2sc(N(Cc3ccccn3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12 10252902 VHLCQXQIPFRAIW-UHFFFAOYSA-N 467.572 3.879 0 40 JHAB CC(C)[C@@H](NC(=O)NCC(=O)Nc1ccccc1Br)c1ccc2c(c1)OCCO2 10464494 BROHNYYIBTWHOV-HXUWFJFHSA-N 462.344 3.855 0 40 JHAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)no1 10499459 KTBGJGRSCRQUGQ-HNNXBMFYSA-N 487.607 3.642 0 40 JHAB CCOc1ccc(-n2ccn3c(C[C@@H](C)CC(=O)NCc4ccccc4Cl)nnc3c2=O)cc1 12415493 ONJCVGLHCFNHTH-QGZVFWFLSA-N 479.968 3.817 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12477976 SORYIIOXHPMITE-NRFANRHFSA-N 462.510 3.524 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCCC3)n1-c1ccc(C)cc1)OCO2 12522004 QEQHSAPOHQCWDO-UHFFFAOYSA-N 479.562 3.838 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@H]13)CC2 12659815 KVFNXTACKHFLKO-FXIGITPDSA-N 455.595 3.908 0 40 JHAB COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)[C@H](C)C(=O)NC1CCCC1 12701676 PBAUHMWKQWQQQT-QGZVFWFLSA-N 496.999 3.791 0 40 JHAB CCc1ccc([C@H](C)NC(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)cc1 12707334 ZSZVKLSVBMBECP-SFHVURJKSA-N 450.608 3.994 0 40 JHAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 12763583 QEJCVBDAJLAXDB-UHFFFAOYSA-N 474.399 3.964 0 40 JHAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12769945 UBKFEYLWYKGUAI-SHACYNPGSA-N 484.528 3.748 0 40 JHAB CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)cs2)cc1 12774256 CVFBKAPXSBDIHP-UHFFFAOYSA-N 477.558 3.797 0 40 JHAB COc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1Cl 12777736 DXENUAXGBQQLBS-OAHLLOKOSA-N 474.970 3.891 0 40 JHAB CN(Cc1cccc(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12975085 VYFGBXWZXQYGTQ-UHFFFAOYSA-N 478.998 3.561 0 40 JHAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)c2c1 12993776 CKXXTGMVGKFMOR-HXUWFJFHSA-N 478.570 3.545 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1 13031129 WKKVFEMGGLGLTH-SANMLTNESA-N 486.576 3.772 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13040483 UVXAHBWLDYYYIO-UHFFFAOYSA-N 450.004 3.717 0 40 JHAB O=C(CCC(=O)c1cccs1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13126737 KOFNOGJQDHHRED-UHFFFAOYSA-N 472.544 3.922 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 13581875 ZWYXQALHAMFSFR-UHFFFAOYSA-N 482.558 3.645 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686638 CJCHHTWJXFLBDX-XMMPIXPASA-N 494.617 3.812 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1Cl 13777656 MTTSNMUGRVOTET-YWFITGJYSA-N 456.926 3.591 0 40 JHAB CN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 14168103 JCOMSTRZVSCZFX-UHFFFAOYSA-N 470.572 3.868 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 14199962 RUCZBKRTYUAYIW-XPKDYRNWSA-N 485.366 3.989 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1OC 14240685 XXZRQVSYHFJFOK-UHFFFAOYSA-N 495.601 3.741 0 40 JHAB CCCn1nc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c2ccccc2c1=O 15027968 ISGWJNGFKJRQGN-UHFFFAOYSA-N 453.852 3.716 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)cc1 15198144 HYVXGLNIMMBQRV-SFHVURJKSA-N 486.615 3.715 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC 15611068 OLBBJLSVGJSCJQ-PKOBYXMFSA-N 478.586 3.901 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)ccc21 16114683 IKIIOWVTXVSOEJ-KRWDZBQOSA-N 463.534 3.654 0 40 JHAB COc1ccc2cc(/C=C/C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2c1 17367206 DJYGMGDPFTUIOK-BJMVGYQFSA-N 466.559 3.830 0 40 JHAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1ccc(N2CCCC2)cc1C 18976256 GDGVWDOZZRSFEZ-QHCPKHFHSA-N 483.634 3.937 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19826264 WONCYJMNCGOPHZ-SANMLTNESA-N 499.619 3.858 0 40 JHAB COC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1ncc(C(F)(F)F)cc1Cl)C(F)(F)F 19944303 DASXRUYHFMJQGQ-MRXNPFEDSA-N 469.769 3.956 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccc(F)cc1 20022137 DTRXQYLYLSDFPB-UHFFFAOYSA-N 468.550 3.971 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)cc1C 22268455 PFFHSDXXAIYBRX-QHCPKHFHSA-N 468.575 3.931 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22352186 XLRDWOVUICHWEX-UHFFFAOYSA-N 469.538 3.922 0 40 JHAB Cc1nc(NC(=S)NC(=O)c2ccc(Br)cc2)ccc1I 22712183 AZIJNJOUGIEBOU-UHFFFAOYSA-N 476.137 3.884 0 40 JHAB COc1ccc([C@H](NC(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)c2ccccc2)cc1 22933351 UGPHPSSHWQYYKO-GDLZYMKVSA-N 489.616 3.736 0 40 JHAB COc1ccccc1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O 23109082 VEDHMYMXRWJAHU-UHFFFAOYSA-N 465.535 3.751 0 40 JHAB CN1CCN(c2ccc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)cc2)CC1 23134069 XEONIFXLDHLSFJ-UHFFFAOYSA-N 456.546 3.607 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c2)cc1 23156393 HXQOUADRKHIQDT-VWLOTQADSA-N 497.592 3.738 0 40 JHAB CSc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 24193063 ZQXWBZJHIQHRJY-QFIPXVFZSA-N 450.560 3.782 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24607009 RFUUZLIHLHNGTM-HXUWFJFHSA-N 497.642 3.760 0 40 JHAB CN(C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1)[C@H]1CCCc2ccccc21 26226624 MTFBNAOXZGKMHN-QFIPXVFZSA-N 463.607 3.732 0 40 JHAB O=C(CSc1nnc2nc(O)c(Cc3ccc(Cl)cc3)nn12)Nc1ccc(Cl)cc1 27028505 CANWNRAYTQRROV-UHFFFAOYSA-N 461.334 3.853 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 28207514 VZPWJHVRTXBTBV-UHFFFAOYSA-N 452.576 3.853 0 40 JHAB COc1ccc([C@H](CNC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)N2CCOCC2)cc1 29900785 CGAHHRBUOWEJEK-IBGZPJMESA-N 459.612 3.853 0 40 JHAB O=C(NCc1ccco1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302372 JPPPPLHROPBIDZ-UHFFFAOYSA-N 466.538 3.771 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2C)C(C)C)cc1 33676842 ZVLIDEQCYQORSH-HXUWFJFHSA-N 453.568 3.682 0 40 JHAB CC[C@H](C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CCC3CCCC3)CC2)C1=O 35744090 BFNJFRXACPAMPL-NRFANRHFSA-N 468.642 3.539 0 40 JHAB Cc1cc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)ccc1Br 44791325 GEPGEFLZPZDUQE-UHFFFAOYSA-N 476.190 3.925 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)ccc1Cl 44846890 OVSOOQXZLICWTM-CQSZACIVSA-N 468.959 3.709 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c(Cl)c1 44900345 ZLWYWFKFBWKTLY-INIZCTEOSA-N 480.970 3.565 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(Cl)cc3)c2=O)c1 57490154 ZABXCDKJEQMTTO-UHFFFAOYSA-N 453.951 3.535 0 40 JHAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CCc3ccccc3)c2=O)ccc1F 57494518 PEFIFWNPAUFLAQ-KRWDZBQOSA-N 465.550 3.799 0 40 JHAB CCN(C(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O)c1cccc(C)c1 57503433 ALSGAIYGDKOQSZ-UHFFFAOYSA-N 468.517 3.883 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N[C@H](C)c4ccc(OC)c(OC)c4)ccn3n2)cc1 67261233 OOVYVJOFOOLVFK-GOSISDBHSA-N 490.560 3.846 0 40 JHAB O=C1N[C@@H]2[C@H](CCCCC(=O)N(Cc3cccc(Br)c3)C3CC3)SC[C@@H]2N1 84363593 KEMTZQKECXQWBJ-LNLFQRSKSA-N 452.418 3.666 0 40 JHAB CC(C)(C)OC(=O)NCC(=O)Nc1ccc(Br)c(I)c1 95349001 BBHSVMTUSYOAFT-UHFFFAOYSA-N 455.090 3.517 0 40 JHAB COc1ccc(NC(=O)c2ccc(COC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1 103553393 WDSUIOCATODWGF-SZPZYZBQSA-N 464.518 3.556 0 40 JHAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1 146179285 FRWXLPBVFYCRCA-OAQYLSRUSA-N 487.556 3.690 0 40 JHAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC 205781877 KAUHGLHUPGZCKG-RIYZIHGNSA-N 458.330 3.844 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222690291 CFFUAMPVFILOSL-SFHVURJKSA-N 458.580 3.822 0 40 JHAB COc1cc(C)c([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1C(C)C 223346666 QUNTVIWUGYHJSP-SBUREZEXSA-N 460.596 3.840 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223578319 UGKBJYNPYGLBLF-QFIPXVFZSA-N 494.057 3.830 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 223995723 DPZFMYJQFWSJOA-MRXNPFEDSA-N 463.372 3.698 0 40 JHAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323530 IBIBMTIGJAFYFM-VWLOTQADSA-N 482.602 3.977 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224733588 GCZHVRDNKOVGMJ-NRFANRHFSA-N 487.666 3.828 0 40 JHAB CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccccc1 225023949 SGXDMIAESCPKGN-UHFFFAOYSA-N 481.599 3.996 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccc(Cl)c(Cl)c1 225334571 TVDGNERSTXCCBR-UHFFFAOYSA-N 473.378 3.594 0 40 JHAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CCCC2 225468677 BWNHQHWNLBAMJW-UHFFFAOYSA-N 476.620 3.843 0 40 JHAB CC(C)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1 225590159 YLNARQFSSJXCCD-UHFFFAOYSA-N 461.034 3.976 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1cccc(Br)c1 225699389 VKCBRDDGAYXZFP-UHFFFAOYSA-N 467.385 3.814 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1 225803738 MCUXJTINEMGBEY-OAHLLOKOSA-N 470.642 3.502 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(C)ccc4C)C3)cc2)CC1 225920589 WPRNCPVGXUNKIP-HXUWFJFHSA-N 484.618 3.938 0 40 JHAB Cc1[nH]c2ccc(C(=O)N3CC[C@H](Oc4ccccc4)[C@@H](CC(=O)N4CCN(C)CC4)C3)cc2c1C 257200466 ADLXFCQOTIFLMH-HOFKKMOUSA-N 488.632 3.859 0 40 JHAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)cc1 257320873 VYZCXLAVYLKBGY-UHFFFAOYSA-N 459.550 3.829 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2ccccc2F)C1 260737222 KLZHREHAGZTFKE-KRWDZBQOSA-N 468.978 3.937 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccccc3OC)Oc3ccc(C)cc32)cc1 260793411 JFESAHDAJARADC-CJAUYULYSA-N 496.585 3.846 0 40 JHAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1 408590914 HXLGWEINXJPDIQ-UHFFFAOYSA-N 499.677 3.950 0 40 JHAB COc1ccccc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 408618040 JAQNDPUQIXOJBP-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB Cc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408660301 NPPKXTUSOXFEGF-RFGCRWLXSA-N 494.547 3.757 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@@H]12 408671659 ZUECAFZRHCUGIO-MMACOIQUSA-N 452.894 3.837 0 40 JHAB COC(=O)c1c(NC(=O)CCCN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2 408695428 UPOMMGSAXLGIJZ-UHFFFAOYSA-N 450.582 3.598 0 40 JHAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1 408922829 TXSBXFBHMYTWRV-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c1 409150585 CKMWDDXCJOPAIB-UHFFFAOYSA-N 466.350 3.873 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 409167887 JTSNUCHMYFHYQW-SFHVURJKSA-N 481.622 3.809 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(Br)cc2)cc1 409262824 JANJAIVAADSRGJ-UHFFFAOYSA-N 483.428 3.884 0 40 JHAB CC(=O)N1CC2=C(C1=O)[C@H](c1cccc(OCC(N)=O)c1)c1cn(CCC(C)C)c3cccc(c13)N2 604404997 OAXUVAPKGXDKRG-RUZDIDTESA-N 486.572 3.752 0 40 JHAB biogenic O=C(c1ccccc1Br)N1CCN(C(=O)c2ccccc2Br)CC1 831038 MVACXIASHWGIOG-UHFFFAOYSA-N 452.146 3.810 0 40 JHAB CCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)cc1NC(=O)C(C)C 919911 QHQWGBCNRDEUQJ-UHFFFAOYSA-N 463.556 3.838 0 40 JHAB COc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)c(C)s2)c1OC 1365958 HLDBFPPBGBLIPK-UHFFFAOYSA-N 473.576 3.710 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 1375325 MJYPPQDMSFGRKG-QHCPKHFHSA-N 480.613 3.981 0 40 JHAB O=S(=O)(c1cccc(F)c1)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)CC1 3445486 DXOWPGSHLHMXHG-UHFFFAOYSA-N 495.605 3.892 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CCCC1 8855671 UHAWTLSUAFVPPX-HXUWFJFHSA-N 486.590 3.665 0 40 JHAB CCOC(=O)[C@](NC(=O)c1cccnc1)(Nc1nc2ccc(OCC)cc2s1)C(F)(F)F 8974076 ZIMJCDGRRIUHNK-IBGZPJMESA-N 468.457 3.754 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 9130419 BQAONCNLJOFLSA-JPYJTQIMSA-N 487.961 3.956 0 40 JHAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 9158129 BKRNNNGRVLWANT-KAOXLYBCSA-N 457.436 3.726 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)NCc2ccc(C)cc2)cc1Br 9238855 STPVJKXHEMRXEA-MOPGFXCFSA-N 488.411 3.742 0 40 JHAB CCOc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4C(=O)O)[C@@H]3C2=O)c1 9345313 MXEXZYNIEJUBQB-VABKMULXSA-N 458.470 3.835 0 40 JHAB COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O 9409783 FYQNMCWRVAFKLW-IBGZPJMESA-N 486.484 3.931 0 40 JHAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccc3c(c2)OCCO3)c1C 9464054 SXJCDXXNGRKWRZ-ZUURVNMSSA-N 450.535 3.734 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)c2ccccc2C1=O 9525736 UBERDSBUHYOXLV-IBGZPJMESA-N 454.482 3.750 0 40 JHAB COc1cccc(-n2c(-c3ccccc3)cnc2SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1 9647029 HNANWZWUEYDGNK-OAQYLSRUSA-N 497.642 3.818 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1Cl)c1ccc(C)cc12 9925758 GMEQXBIWNCCUAF-HSZRJFAPSA-N 486.981 3.619 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2c(C)cccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973873 NPEOEGAXLUNMJH-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB C[C@H]1Cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2N1S(=O)(=O)c1ccccc1 10325829 SEHYICIDPIPYCP-INIZCTEOSA-N 450.516 3.850 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=O)cc1 11691734 LBPYQWBIZIYPSU-XMHGGMMESA-N 454.504 3.937 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487374 AHCKETUEBUINSQ-DEOSSOPVSA-N 475.476 3.832 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCCC1 12699994 AEKQSRHADZVTDH-UHFFFAOYSA-N 459.387 3.946 0 40 JHAB O=S(=O)(NC1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1)c1cccc(Cl)c1 12745650 CHSXPTQWCZWUDH-UHFFFAOYSA-N 463.408 3.561 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)cc2)cc1C 12793771 MKYUXMHYIBJLQC-HXUWFJFHSA-N 489.601 3.854 0 40 JHAB Cc1cc(Br)c(NC(=O)CSc2nnnn2CC(C)C)c(Br)c1 12868643 UBZDABMABNYAMQ-UHFFFAOYSA-N 463.199 3.893 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 13100620 BZFPZSZOUFMEPM-FIFPYPGSSA-N 462.531 3.678 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503127 OBQYOQATEHUPIF-OAQYLSRUSA-N 497.658 3.524 0 40 JHAB CC(C)C[C@H](c1nnnn1C[C@H]1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504340 FDBKSYLIJIQCBT-WOJBJXKFSA-N 452.525 3.780 0 40 JHAB Fc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 13505204 SHUYAFORILRZNQ-VWLOTQADSA-N 490.514 3.640 0 40 JHAB COCCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584333 MZUVAZGAATWKRR-UHFFFAOYSA-N 452.985 3.897 0 40 JHAB CCOC(=O)c1sc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c(C(=O)Nc2ccccc2)c1C 14137305 CJTZFUNDYBNYDT-UHFFFAOYSA-N 491.525 3.654 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)N1CCCCCC1 14199289 HEUQCALCQSTKLJ-UHFFFAOYSA-N 474.004 3.682 0 40 JHAB NC(=O)Cc1csc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(C(F)(F)F)c3)n2)n1 14201105 WNEXYUOQZDGZNG-UHFFFAOYSA-N 478.481 3.751 0 40 JHAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 14241937 AMWNWTUSIDMVCZ-SHACYNPGSA-N 484.528 3.748 0 40 JHAB O=C(Nc1nnc(SCc2cccs2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 16047154 YTAAAXLISYEMNC-HNNXBMFYSA-N 484.625 3.823 0 40 JHAB COc1cc(CN(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16751901 BEIDKVZHFMLBGB-HXUWFJFHSA-N 491.606 3.577 0 40 JHAB CCOc1ccc(N2CCn3c(SCC(=O)Nc4cccc(NC(C)=O)c4)nnc32)cc1 17307744 YHNKSAZZGBNEOT-UHFFFAOYSA-N 452.540 3.518 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(F)c(F)c1F 20018976 DJQRZLBDYQBCAI-UHFFFAOYSA-N 464.465 3.642 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccc(C(C)(C)C)cc1 20308509 ZBUHDAPIJXOFKK-DEOSSOPVSA-N 476.573 3.977 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20486118 ZBBCYKXJKCELAU-UHFFFAOYSA-N 499.976 3.866 0 40 JHAB Cc1ccc(C(=O)NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)cc1S(=O)(=O)Nc1ccc(F)cc1 21060550 MVWAFFWEJWKTED-QZTJIDSGSA-N 477.602 3.553 0 40 JHAB CC(C)n1cnc2nc(CSc3ccc(NC(=O)COc4cccc(F)c4)cc3)cc(=O)n21 21797738 NDAMEMSQWYLBJV-UHFFFAOYSA-N 467.526 3.921 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CC=C(c2c[nH]c3ccccc23)CC1 22483262 NAWVFPMEYMKWHW-GOSISDBHSA-N 455.605 3.946 0 40 JHAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccccc3)CC1)C2=O 24311610 TYKNPYZGPOCJNC-UHFFFAOYSA-N 482.625 3.781 0 40 JHAB COC(=O)c1c(NC(=O)CN(CC(=O)Nc2ccccc2)Cc2ccco2)sc(C)c1C 24811833 DQKOZRPDQSUWGZ-UHFFFAOYSA-N 455.536 3.824 0 40 JHAB CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1 26363659 ZHFAFSCWRUADFQ-UHFFFAOYSA-N 460.961 3.575 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)c1 32640247 OYMNQRHJIZLZDV-TZIWHRDSSA-N 457.621 3.634 0 40 JHAB CCN(CC)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cn1 32933143 FCFTWFODNCONIP-UHFFFAOYSA-N 458.628 3.811 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)cc1 33629227 ZJINURIUFSEIOZ-UHFFFAOYSA-N 454.548 3.924 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5ccco5)CC4)[nH]c(=O)c23)C1 34791663 JTTXCEGQYQUJSN-HNNXBMFYSA-N 454.596 3.687 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 35436305 CUWIADQKWIYVKE-RUZDIDTESA-N 497.592 3.829 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 40400229 NGONTDUADFMXBG-AWEZNQCLSA-N 487.438 3.996 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)COc4cccc(C)c4C)c3)cc(=O)n2o1 41089592 AILDCPDYLBRJDI-UHFFFAOYSA-N 475.501 3.896 0 40 JHAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCC(C)CC3)n2)c1 41104875 QFMOILWEIARXCS-LJQANCHMSA-N 482.606 3.647 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(Cl)cc4)c3N)c(C)o2)cc1OC 49004404 HEKMDBADKFKKQW-UHFFFAOYSA-N 468.901 3.795 0 40 JHAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1 57428116 DSLZRRUZQNCTSX-UHFFFAOYSA-N 467.522 3.758 0 40 JHAB O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(I)cc1 59515288 FINPXSSMGWJEPZ-UHFFFAOYSA-N 453.301 3.518 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(F)cc(F)c4)c32)cc(OC)c1OC 61720333 WZCXACIGTDHSNY-HNNXBMFYSA-N 458.417 3.954 0 40 JHAB Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c1 62588349 OFFJPIVRSYIJJM-UHFFFAOYSA-N 481.622 3.913 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)NCc1ccc(F)cc1Cl 67689498 VUJLVGLWAXZVBJ-UHFFFAOYSA-N 486.330 3.974 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC(c4nc(C)n[nH]4)CC3)c2)cc1 72232570 ZXOIFOWAFANAOK-UHFFFAOYSA-N 453.568 3.551 0 40 JHAB Cc1ccsc1/C=C(/NC(=O)c1ccccc1)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100392499 MNQLVIRPZJLBGX-XNWDXEOPSA-N 459.571 3.635 0 40 JHAB biogenic,in-vitro C[C@H](C(=O)Nc1ccc(OC(F)F)c(Cl)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 108990351 PLRFMTKKVFXDDU-ZIAGYGMSSA-N 494.926 3.964 0 40 JHAB C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222946387 BVYXYLYCKZROSL-QGZVFWFLSA-N 458.580 3.718 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223072427 GSOPYAUDSGMSGU-RTWAWAEBSA-N 481.530 3.747 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223212716 NUODXGSOMCUDHB-KUHUBIRLSA-N 452.523 3.846 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 223540289 VBQZPAYZZYHLCH-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 223572551 FGCOIDFBMPXFHK-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 223984652 ZTVFCWZIMMSNOS-UHFFFAOYSA-N 470.595 3.622 0 40 JHAB COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC2CCCC2)cc1 224068823 ZJNVLBADEYFFSI-LJQANCHMSA-N 491.588 3.548 0 40 JHAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NCC(C)C)cc1 224199187 XWXJRJWLHGVDEB-FQEVSTJZSA-N 463.578 3.561 0 40 JHAB O=C(NCCOCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224234204 XUTWMFFKOHDMJD-QHCPKHFHSA-N 486.977 3.629 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c1 224797165 XRBFEDSMNLOPBL-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB Cc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1S(=O)(=O)N1CCN(C)CC1 225074710 JGJWRRSDDVSBJN-UHFFFAOYSA-N 486.819 3.599 0 40 JHAB O=C(NCCSC1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 225080298 RCAIYHSASRCXTH-UHFFFAOYSA-N 489.501 3.783 0 40 JHAB COc1ccc(C)cc1N([C@@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225170565 RUIWGQBYFRYTDN-HNNXBMFYSA-N 477.608 3.754 0 40 JHAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1Cl 225479126 SGLADOGYPAIXGR-UHFFFAOYSA-N 464.971 3.865 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1N1CCCC1=O 225553466 XREHNHIQZYXZRQ-QGZVFWFLSA-N 475.998 3.815 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCn2ccnc2)CC[C@@H]1Oc1ccccc1 257259371 KYCFDHQJEAGWPQ-ZCYQVOJMSA-N 460.578 3.618 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@H]3C[C@H]21 257266308 MCKMTLNUULXFNV-JOJCTQJUSA-N 467.518 3.635 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)COCc3nc4ccccc4n3C)n2)nc1 257267206 MGJKOMWBEWKGTF-HSZRJFAPSA-N 484.560 3.804 0 40 JHAB Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2cccc(Cl)c2)(CC(N)=O)CC1 257270729 MVLIHTGTLZRUDA-UHFFFAOYSA-N 454.951 3.513 0 40 JHAB Cc1cc(C(=O)N2CCN(C)[C@@H](c3ccc(OC(C)C)cc3)C2)nc(C2(C)CCN(C)CC2)n1 257323547 WKUODTUMKKKOFI-XMMPIXPASA-N 465.642 3.684 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)cc1 408580899 RTZIUFQAWQTHAQ-OAQYLSRUSA-N 487.556 3.690 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408617149 HXFMTSVXJHSKIX-UHFFFAOYSA-N 455.511 3.927 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)CC1=O 408658543 JPQOASHYSGSYBU-XWDORNJCSA-N 476.529 3.579 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c(C)c1 408668007 QRSVTWFEBYHGAB-WTQRPAJMSA-N 496.563 3.819 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(OC)c3)CC2=O)cc1 408668083 UUCIEBUGVBBNCS-IBGZPJMESA-N 482.533 3.577 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1 408668264 VFZJMJLBDIGCGM-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1 409145011 MDKRGHCMCHCDLZ-CPNJWEJPSA-N 457.939 3.852 0 40 JHAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1Cl 409158393 RDGJVFSLRYYQPQ-CAOOACKPSA-N 476.894 3.516 0 40 JHAB COCCCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 409232802 QEJFBMRJWOLHDD-WDZFZDKYSA-N 498.136 3.832 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OC(C)=O 409357465 QKJDTEPQRFXGKP-LPYMAVHISA-N 480.542 3.632 0 40 JHAB O=C(NCC(=O)N1CCc2ccccc21)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 523893934 FNYSMDRIEZNCFC-UHFFFAOYSA-N 471.344 3.914 0 40 JHAB Cc1c(C)n(C[C@@H](O)CN(CCCO)Cc2cccc(OCC(=O)N3CCCC3)c2)c2ccccc12 585269609 BASBSGPDRVNYID-VWLOTQADSA-N 493.648 3.505 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4nc(C)[nH]c4c3)CCO2)C1=O 643555818 CVURJGSWIPFHCE-NDEPHWFRSA-N 490.604 3.736 0 40 JHAB Cc1nn(C)cc1CCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565186 FKRCNQMKNVMIPO-UHFFFAOYSA-N 466.626 3.582 0 40 JHAB O=C(Cn1cc(C(F)(F)F)cn1)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573309 APFWTGIUNVLWCQ-UHFFFAOYSA-N 462.428 3.527 0 40 JHAB CNC(=O)C12CCCCN(C(=O)CCc3ccccc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574192 IJUZFDIAMCUYFN-UHFFFAOYSA-N 491.632 3.679 0 40 JHAB O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)N[C@H](CO)Cc1ccccc1 643575915 SBGRCHJOSRKBBU-DEOSSOPVSA-N 475.589 3.958 0 40 JHAB Cc1noc(C)c1S(=O)(=O)NC1(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)CCCC1 1639445243 QWJBUDOVDIGGEH-SAABIXHNSA-N 451.976 3.598 0 40 JHAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccc6c(c5)OCO6)nnc4c23)C1 929599 HABLXDOXQOUMFP-NSHDSACASA-N 453.549 3.923 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C(C)(C)C)c1 942849 WECBXFPJZMJERQ-UHFFFAOYSA-N 454.552 3.901 0 40 JHAB aggregator CCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 1321044 WRRSJHGYEVPGOH-OAHLLOKOSA-N 468.579 3.819 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376171 WMIQNRGDZCHTPS-VWLOTQADSA-N 466.501 3.510 0 40 JHAB COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 2136709 RVQCCRHBDSWSHX-UHFFFAOYSA-N 469.588 3.576 0 40 JHAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ncc(Cl)cc1Cl 3261977 OZKYFGPFHPSMPO-UHFFFAOYSA-N 480.329 3.985 0 40 JHAB CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222453 KCVIPDUJELDMRK-LDWUQXNOSA-N 477.671 3.556 0 40 JHAB biogenic,in-vitro COc1ccc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc1 5956752 ODMPWZTVXJOXSM-YBEMNCNDSA-N 482.558 3.702 0 40 JHAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCc1ccco1 6193033 GKRGOYDNORJRLA-UHFFFAOYSA-N 456.612 3.738 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2F)sc2c1CCCC2 6599717 DWVXLYHCBXGZIN-UHFFFAOYSA-N 461.544 3.649 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(C)s4)cc3C2)cc1 8839996 DEJNIODJGIAPJI-UHFFFAOYSA-N 462.618 3.913 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 8943834 FQXBKDBDEPHIAU-OAHLLOKOSA-N 468.604 3.677 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 9052188 CELGQSZDZJBTME-UHFFFAOYSA-N 454.548 3.732 0 40 JHAB CCCN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1nnc(-c2ccco2)o1 9114376 OYKLWNXCGXYIMK-UHFFFAOYSA-N 451.527 3.853 0 40 JHAB CCCCNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 9119901 DEKYWQNICMOINZ-UHFFFAOYSA-N 469.658 3.656 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)cc2)C1 9206243 RSTGKPHZDOPYSM-INIZCTEOSA-N 486.981 3.559 0 40 JHAB CCN(CC)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1cccc(OC)c1 9220741 IMQYEFWBXIYUDB-QHCPKHFHSA-N 498.649 3.989 0 40 JHAB COc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(Br)cc1 9232107 MJQSFWLVMSPVIV-UHFFFAOYSA-N 490.091 3.892 0 40 JHAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccccc2Br)n1C 9263122 JDXLYMOBFDDYDV-LBPRGKRZSA-N 492.374 3.939 0 40 JHAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 9263230 PIOANBMLPHTDIV-ZDUSSCGKSA-N 468.970 3.971 0 40 JHAB CCN(Cc1ccccc1)C(=O)CSc1nc2cn(CC)nc2c(=O)n1Cc1ccc(OC)cc1 9299870 YREUYNABRNPEQT-UHFFFAOYSA-N 491.617 3.811 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1Cl 9415950 SUMDNUISQCFECJ-UHFFFAOYSA-N 451.957 3.975 0 40 JHAB Cc1c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)n(-c2ccccc2)n1C 9466241 OOCNOBSFMHBTQG-GOSISDBHSA-N 452.942 3.629 0 40 JHAB C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)c1nnc(-c2cccs2)o1 9593387 YAHFNPSHKCPBSW-GFCCVEGCSA-N 478.577 3.814 0 40 JHAB CN(C)C(=O)[C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)c1ccccc1 9604566 DZJOFLHFGVZBNL-HXUWFJFHSA-N 459.593 3.924 0 40 JHAB Cc1ccc2nc(CSc3nc4ccccc4c(=O)n3CCCOC(C)C)cc(=O)n2c1 9620870 SPKBPRRWDIDOMZ-UHFFFAOYSA-N 450.564 3.820 0 40 JHAB COc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1 9639039 HGJJJLWOCSGLPV-UHFFFAOYSA-N 493.585 3.895 0 40 JHAB Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9665932 GGWDRCUYFLYTTJ-UHFFFAOYSA-N 450.516 3.542 0 40 JHAB COc1cc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)ccc1OCc1ccccc1 9721730 YWTGODAEYIRBFJ-GDLZYMKVSA-N 499.567 3.626 0 40 JHAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2 9730165 DLQKHWPNMUQVIF-UHFFFAOYSA-N 494.013 3.704 0 40 JHAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 9741479 JTCSEMCWHUAFNR-FQEVSTJZSA-N 464.584 3.525 0 40 JHAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(Br)cc3)nc1=O)CCC2 9746165 WVGRAZUESDPYGX-UHFFFAOYSA-N 493.471 3.957 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1Cl 10336568 JJSCDDBCYPRANP-INIZCTEOSA-N 471.044 3.861 0 40 JHAB O=C(CSc1nnc(/C=C/c2ccc(F)cc2)[nH]1)NC1CCN(Cc2ccccc2)CC1 10574669 DCJLMBUSHRHUSA-DHZHZOJOSA-N 451.571 3.987 0 40 JHAB COc1ccc(CN(CC(F)(F)F)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1 10998337 HFGSRWHRKDUERJ-UHFFFAOYSA-N 486.512 3.693 0 40 JHAB Nc1nc(Nc2ccc(I)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 12470020 PNQSISGDMGSMOK-UHFFFAOYSA-N 479.122 3.674 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12477987 MLKKNBLSTFHXMY-QFIPXVFZSA-N 476.537 3.832 0 40 JHAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12479796 INAXLHCBNOMUDJ-ZBLYBZFDSA-N 499.571 3.510 0 40 JHAB O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12616782 JMQVNMZJVMNLAH-UHFFFAOYSA-N 462.600 3.541 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1COc1ccccc1 12691901 LABAQPULWIBHFC-UHFFFAOYSA-N 452.532 3.539 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)NCCc4ccc(O)cc4)c(C)c13)CCC(C)(C)O2 12899088 YVACXOYDCIIABF-UHFFFAOYSA-N 451.519 3.821 0 40 JHAB biogenic CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1cccc(F)c1 12901755 PESMLMQWCIOGMM-JOCHJYFZSA-N 490.000 3.990 0 40 JHAB CN(CCOc1ccc(Br)cc1)C(=O)CSc1nnc(C2CC2)n1C1CC1 12917896 QBFCNJPCSJVOCP-UHFFFAOYSA-N 451.390 3.882 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 13040870 NNDXVBOSPHMSMQ-LJQANCHMSA-N 496.585 3.848 0 40 JHAB O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 13112941 DWKBMSZAAJCETK-UHFFFAOYSA-N 457.552 3.578 0 40 JHAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506793 XZEXURRXQKQJJI-RUZDIDTESA-N 475.545 3.851 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1cccc(OC)c1OC 13593525 RHFDWGVGQBYFHY-IBGZPJMESA-N 467.551 3.953 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cccc(C)c2)cc1 13670257 JZFJRVLYVPWRSK-UHFFFAOYSA-N 457.640 3.737 0 40 JHAB Cc1cccc(N(Cc2ccc(C(=O)NCCCN3CCC(C)CC3)cc2)S(C)(=O)=O)c1 13672909 CIZTWIGCIRKDQR-UHFFFAOYSA-N 457.640 3.813 0 40 JHAB CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 14008999 XRWZPDFHWGODRF-FQEVSTJZSA-N 459.568 3.525 0 40 JHAB Cc1ccc(-c2nc(COC(=O)CCNS(=O)(=O)c3ccc(Cl)nc3)cs2)cc1 14154179 UNEMNWANIKJDOH-UHFFFAOYSA-N 451.957 3.579 0 40 JHAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 16007368 PMSYKQVORGNIOG-XMMPIXPASA-N 495.620 3.686 0 40 JHAB Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 16470835 HVDODPAENJKMLI-OAQYLSRUSA-N 472.998 3.768 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 16521236 NKQWWRZPRTUBCA-HSZRJFAPSA-N 485.631 3.751 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2nnc(Cc3ccccc3)s2)C1=O 16694680 RQCARVNUPHSTQD-VWLOTQADSA-N 471.542 3.688 0 40 JHAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)cc1 17042961 MNYFNMLPRWKOFL-UHFFFAOYSA-N 483.532 3.958 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 18244660 UOVSSRSFXGIFHG-XYSCPGAMSA-N 458.514 3.655 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(OC)cc3)cc2)cc1 20020345 IYICDCSXLVWNFE-KRWDZBQOSA-N 470.547 3.761 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(C)cc2C)[C@H](C)C(=O)NC2CCCC2)cc1 20097747 UFAVMUSZSMHNSG-SMWWQBHQSA-N 497.661 3.780 0 40 JHAB Cc1ccc(C(=O)N[C@@H](N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(Cl)(Cl)Cl)cc1 20113753 CYHKENGJIPADSJ-IIMJZQEZSA-N 454.785 3.702 0 40 JHAB biogenic CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(Cl)c3)N2C1=O 20182470 OOBYHFVYXGCQDP-LJQANCHMSA-N 498.008 3.977 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)c3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 21173458 NFIJVKIPUHSWCE-QLFBSQMISA-N 483.945 3.705 0 40 JHAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N1CCN(c2ncccn2)CC1 21848082 BBVZOWPROWJVRF-KRWDZBQOSA-N 465.579 3.531 0 40 JHAB COc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccccc4OC)cc23)cc1 21867731 LYOPKEHUBUOEMD-UHFFFAOYSA-N 455.474 3.597 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(COCC(F)(F)F)cc2)CC1 22310442 MFZFOPMXYOOBKO-UHFFFAOYSA-N 464.440 3.985 0 40 JHAB Cc1nc(CN2CCN(C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)CC2)cs1 23307839 OMDGOARENSSZRJ-IBGZPJMESA-N 469.438 3.857 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)cc1OC 23956615 SYNOFDAPAQLDBS-HHHXNRCGSA-N 487.512 3.606 0 40 JHAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)cc1 24710850 CTAQIPJIENKKOA-UHFFFAOYSA-N 455.605 3.535 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCCCC1 26115899 PTGGTTQSMWJYKX-UHFFFAOYSA-N 459.637 3.546 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)N2CCOCC2)cc1 28288420 SIXRNTFAIHIJJQ-HXUWFJFHSA-N 456.926 3.567 0 40 JHAB O=C(CN1CCCc2ccccc21)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccnc1 32642692 WUJFQZRTTLHKRN-UHFFFAOYSA-N 455.967 3.905 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 35503953 LNHIEYLABBPNKJ-HSZRJFAPSA-N 453.539 3.512 0 40 JHAB COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3C)=C(C)Nc3ncnn32)cc(OC)c1OC 40484460 BKFUWFAZOCQKCB-FQEVSTJZSA-N 453.474 3.679 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 44839632 IVMSUZWKDOCLBU-UHFFFAOYSA-N 466.588 3.997 0 40 JHAB COc1cccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 44857240 ALCZMOGKXWBCJG-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1 57316311 RWDQFNCPBYVHIU-UHFFFAOYSA-N 454.596 3.517 0 40 JHAB CCN(C(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)c1cccc(C)c1 57503791 JDGPXCSVPYTOST-UHFFFAOYSA-N 454.490 3.575 0 40 JHAB CCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)CCc3ccc(OC)cc3)CC2)cc1 58172671 VGOIZRVXFFPQCC-UHFFFAOYSA-N 450.579 3.914 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 72191743 BTUMHOOIJWBILW-AWEZNQCLSA-N 488.639 3.531 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)c1 100399075 QGJWVGPSVJDUIC-YCFGBBTASA-N 470.525 3.573 0 40 JHAB COC(=O)[C@@]12C(=O)[C@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 118917223 YQWMVPHLXAVIRH-OCHNOASESA-N 488.621 3.805 0 40 JHAB biogenic,in-vitro CCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(C)cc1 218340593 NKXGHDZXRMARHC-RTBURBONSA-N 450.940 3.701 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc2c(c1)CCCC2 222983525 OPXZJGOYEMXJMC-QGZVFWFLSA-N 476.042 3.646 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 223006616 FPSCROMXEHOOGK-IBGZPJMESA-N 480.346 3.532 0 40 JHAB COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)c1 223401839 PLHAXXJCWZUTOQ-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224120658 HPIIRSRVDRRVBP-QHCPKHFHSA-N 487.666 3.694 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224646415 ZTPRSQRFHNNOGU-HXUWFJFHSA-N 481.618 3.549 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 224655623 OTJJTGOEZBQOCW-QFIPXVFZSA-N 487.666 3.793 0 40 JHAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224783726 DACKFQWPLLGFKA-XMMPIXPASA-N 457.640 3.760 0 40 JHAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225027500 KLSHLSUQBZZVJK-VWLOTQADSA-N 499.677 3.872 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225116527 GHUGNNSQMUOJKF-GOSISDBHSA-N 461.609 3.883 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1ccc(OC(C)C)cc1 225491933 WDQRGKAGYWIUQK-HSZRJFAPSA-N 462.612 3.776 0 40 JHAB CCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)s1 225675426 LUDZOXJLXJGJJH-UHFFFAOYSA-N 478.621 3.801 0 40 JHAB CCc1ccc(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 225681745 JYZCYUFUHBHWGM-UHFFFAOYSA-N 458.624 3.660 0 40 JHAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225826976 CSRDWSAEVOKAMI-UHFFFAOYSA-N 480.955 3.730 0 40 JHAB Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 225943474 JRDUMHKISWNRHJ-RTBURBONSA-N 454.644 3.591 0 40 JHAB COc1ccccc1C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257263793 LRMUGKSBPALTCZ-SANMLTNESA-N 486.996 3.899 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260974327 AGHBPFRTDPRVGR-UXHICEINSA-N 491.629 3.541 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccc(C)cc1 408549208 QULXHWGLMOXWHX-VCHYOVAHSA-N 458.898 3.692 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408642604 PBYRXNGPXXLQKO-SUSMOJJHSA-N 472.541 3.743 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)c2)CC1=O 408652613 DPOVXUVEZGFFRV-COPCDDAFSA-N 488.540 3.890 0 40 JHAB COc1cc(Br)cc(C([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)c1O 408825347 RYDAIXWRDRFBDT-ACRWPFGISA-N 497.426 3.979 0 40 JHAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)c1 409060741 XJOCSRPCQRGZCY-WXUIRWOTSA-O 463.355 3.774 0 40 JHAB O=C(CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O)Nc1ccccc1F 409214143 VZHOGYKNZXFZAT-LPYMAVHISA-N 489.459 3.634 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O)Nc1cccc(F)c1 409229905 VYIFYJBHJWTVPZ-BNCCVWRVSA-N 479.283 3.992 0 40 JHAB COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(c6c4c(O)c4ccccc4c6O)[C@@H](C2)N(C)CC[C@]315 1500940775 OKEAVKXCBCXNTC-XGTOBRJUSA-N 469.537 3.882 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 800034 RHTQBOBTENXBAS-HXUWFJFHSA-N 463.456 3.891 0 40 JHAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1OC 895623 SCWYKBPPIPCACE-NRFANRHFSA-N 481.618 3.644 0 40 JHAB Cc1cccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5cc(C)ccc5C)c4[nH]3)C2)c1 1333971 XREOLQXAZVDHFJ-FQEVSTJZSA-N 456.550 3.508 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21 1419084 CWEGXAKZEWJLEX-NRFANRHFSA-N 489.507 3.745 0 40 JHAB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1 1460884 VBHRPQVUOXZALY-PRPYNDMISA-N 453.535 3.794 0 40 JHAB COc1cc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC 1917855 LEFTXSVAHBPMFR-UHFFFAOYSA-N 461.470 3.770 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12 2175867 IHVKNTMFCIWBQI-QKSFETHESA-N 484.577 3.960 0 40 JHAB O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)N1c2ccccc2Sc2ccccc21 2629281 TXZRAAFOQOSAJT-UHFFFAOYSA-N 468.556 3.728 0 40 JHAB CCCn1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c2ccccc2c1=O 2644760 OKODJGUNOUNPDB-UHFFFAOYSA-N 460.456 3.914 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 2649274 DGPJFZPMCRYJDC-UHFFFAOYSA-N 495.582 3.975 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)CC1 3012707 FEKORJACWZWZLU-ROUUACIJSA-N 465.476 3.766 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(-c4ccc(C)cc4)cs3)C2=O)cc1 3409661 ZRTDGMARRPIOGX-QHCPKHFHSA-N 450.520 3.533 0 40 JHAB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccc(Cl)cc4)C2)C3)cc1 5437898 GZUJTWDRQXKCNU-PKOBYXMFSA-N 498.004 3.935 0 40 JHAB biogenic,in-vitro COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccccc1Cl 8437078 QVMGRWGMCXRVJN-WSTZPKSXSA-N 472.847 3.738 0 40 JHAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)n1-c1ccccc1 8614904 HXXPKPCJJWJLHF-UHFFFAOYSA-N 463.523 3.623 0 40 JHAB Cc1nc2cc(C(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)ccc2n1-c1ccccc1 8707906 MPSOUHQZHKUAMT-MHZLTWQESA-N 467.529 3.922 0 40 JHAB CCN1CCC[C@@H]1CNC(=O)CCc1c(C)c2c(OC)cc3c(c2oc1=O)CCC(C)(C)O3 8765341 TZVMAFBBUDTGTC-QGZVFWFLSA-N 456.583 3.747 0 40 JHAB biogenic CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)[nH]c(=O)c12 8941263 LAJGJKRUPDHHHS-GFCCVEGCSA-N 456.593 3.959 0 40 JHAB O=S(=O)(CCc1ccccc1)NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 8968221 XCAZXOBDVMOOSQ-LJQANCHMSA-N 453.582 3.564 0 40 JHAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)CN3CCSC3=O)sc3c2CCCC3)cc1 9244647 BRTBNPWZMRKNEP-UHFFFAOYSA-N 472.588 3.817 0 40 JHAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1F 9254524 GYRWPSKUBMJMOH-UHFFFAOYSA-N 468.550 3.854 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccccc3Br)o2)cc1 9283972 FDCCDOFKUDDMJI-UHFFFAOYSA-N 465.325 3.715 0 40 JHAB CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 9582419 SPNGOCZIDLSERY-UHFFFAOYSA-N 471.395 3.973 0 40 JHAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9662391 KLMHPEVGSIDWFZ-UHFFFAOYSA-N 484.028 3.702 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 9664711 WGXSZAYKTKGLGM-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB Cn1c(=O)c2ccccc2n2c(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)nnc12 9717122 WIOKQTSQEUMKDB-UHFFFAOYSA-N 486.582 3.693 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2)C1 9832423 OHPMSGLWSXJUPG-GJZGRUSLSA-N 487.603 3.986 0 40 JHAB CCOc1cc(C(=O)N(c2ccc(F)cc2)[C@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC 9833870 NJGLGWBFPKGVGW-IBGZPJMESA-N 463.527 3.979 0 40 JHAB CN(C[C@H](O)COc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Br)cc1 9849713 GESGODJBYFXXNK-KRWDZBQOSA-N 456.402 3.807 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)C2=O)cc1 9875667 MBQICNLLDBYVPR-HSZRJFAPSA-N 462.487 3.677 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974436 VGMZMKVMQNRTAW-HNNXBMFYSA-N 467.385 3.806 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c(C(=O)OC)c1C 10037212 LZFZTKVWOWMBLC-UHFFFAOYSA-N 490.626 3.691 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl 10333013 KGKGQBBETRCILE-UHFFFAOYSA-N 496.029 3.919 0 40 JHAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NCCC)cc2)CC1=O 10462351 UZKRVBLUKNVEAX-LJQANCHMSA-N 464.566 3.666 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 10969475 OFJIGMMVAGJUKV-ZDUSSCGKSA-N 493.507 3.972 0 40 JHAB COc1cccc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1 12647838 QZBZLPMHQWDVRH-YLJYHZDGSA-N 485.631 3.674 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(Br)cc2)cc1OCC 12800712 NLDNDOMJZWLPEE-UHFFFAOYSA-N 480.355 3.527 0 40 JHAB CCCCN(Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S)[C@@H]1CCS(=O)(=O)C1 12889435 RGWPOIAXWLACFE-SJORKVTESA-N 470.686 3.568 0 40 JHAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)NC(=O)Nc1ccc2c(c1)OCCO2 12983826 CDFFERSYWKOHRI-HNNXBMFYSA-N 452.536 3.595 0 40 JHAB CC(C)C[C@@H](CNC(=O)c1cc(Br)c(Br)s1)N1CCOCC1 12996912 KYTYNYNLXIKVDF-NSHDSACASA-N 454.228 3.750 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 13021534 UVRSDVBZEAFLRI-UHFFFAOYSA-N 454.530 3.772 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13023863 IFXGUKQLJDOKIV-VWLOTQADSA-N 486.576 3.914 0 40 JHAB COc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3Cc3ccccc3)CC2)c1 13504608 XCJPNFFDXRCTRE-VWLOTQADSA-N 458.541 3.781 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C 13585965 QQMTZIGZRUEYJY-UHFFFAOYSA-N 454.957 3.805 0 40 JHAB O=C(NCCSc1ccccc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13682244 KUYPUNXTEXVOEG-HSZRJFAPSA-N 468.600 3.693 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccccc1Cc1ccccc1 14092880 WXWFSNKQTADLOR-QHCPKHFHSA-N 480.634 3.521 0 40 JHAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)c1 14246600 IKMYFAPHZWVZCI-WIYYLYMNSA-N 478.570 3.739 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 14412978 MKEUTYLHVLQVAE-UHFFFAOYSA-N 493.585 3.545 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 15018585 GOLRSZCFGVUOFQ-FVIVVMBBSA-N 492.597 3.596 0 40 JHAB COc1ccc(CCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 15229736 LDHVWYDZWPWTQC-UHFFFAOYSA-N 452.576 3.866 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc1Br 16692128 GCKWZAKHKIGZTC-UHFFFAOYSA-N 468.398 3.624 0 40 JHAB COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCN(c2cc(Cl)ccc2Cl)CC1 19879582 QLEKOZDDVZPMMY-GOSISDBHSA-N 453.366 3.767 0 40 JHAB CCOc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 20110502 KOCJXBZXTRVEEM-XMMPIXPASA-N 466.559 3.666 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235801 KKJLGINAYODBEI-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c(OC)c1 22232660 IKOSJRKUAJOUGX-UHFFFAOYSA-N 488.537 3.827 0 40 JHAB CCOc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1OC 22525510 QUOZANOTEBPDNU-UHFFFAOYSA-N 488.650 3.693 0 40 JHAB COc1ccc([C@@H](CNC(=O)Cc2csc(-c3cccs3)n2)N2CCOCC2)cc1OC 22702906 MBHFDKQNDQGQLX-GOSISDBHSA-N 473.620 3.621 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c(C)c1 23674675 HZNLWQACDILBPP-UHFFFAOYSA-N 457.571 3.620 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2cccs2)CC1 23847114 YXGKEZBVAYPGTR-FMIVXFBMSA-N 473.664 3.670 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 23909081 UCEMCWKKQVYLOW-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB COc1ccc(F)cc1CN1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1 23956607 XLHQTSLLKLDIRZ-UHFFFAOYSA-N 486.547 3.551 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1 23983138 RKCWXCMSFZZYSN-UHFFFAOYSA-N 484.629 3.825 0 40 JHAB CN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 25249100 PILZOYKLGHSJJD-UKTHLTGXSA-N 456.564 3.652 0 40 JHAB COc1ccc(C)cc1NC(=O)CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 25436065 XCIJIVXPSXZBQJ-UHFFFAOYSA-N 481.622 3.770 0 40 JHAB CS(=O)(=O)Nc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc1F 25515860 DKWWJHVRLFYEHD-QFIPXVFZSA-N 485.537 3.673 0 40 JHAB O=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCC(c2nc3ccccc3[nH]2)CC1 30248455 WHLIMJGADSQSCF-UHFFFAOYSA-N 456.543 3.506 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCc1ccccc1CN(C)C 36408665 CIEYQQKXUVUVHW-UHFFFAOYSA-N 455.555 3.927 0 40 JHAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c(F)c1 38828192 FYXVBZAJDZCLLU-IBGZPJMESA-N 489.551 3.741 0 40 JHAB CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 39983722 CJSQLLFBNZNJLN-UHFFFAOYSA-N 466.868 3.884 0 40 JHAB O=S1(=O)CC[C@@H](Cc2nnc(SCc3cc(Cl)ccc3OCc3cccnc3)o2)C1 40134588 KLNSWAJBKVBIMR-AWEZNQCLSA-N 465.984 3.967 0 40 JHAB CCCCCCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952464 RGJTWPCUPMGDQH-UHFFFAOYSA-N 493.439 3.633 0 40 JHAB CSc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1 57503945 KAUGJMBJVFEGBJ-UHFFFAOYSA-N 458.503 3.574 0 40 JHAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 59676489 YHNRETHRLDSYRV-XBNGYDHASA-N 496.894 3.896 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3)n(Cc3ccc(F)cc3)c(=O)c21 64817383 ATNJBGCVUSNCGM-UHFFFAOYSA-N 451.527 3.840 0 40 JHAB COc1cccc(-n2nnc(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)c2-c2ccncc2)c1 67261787 MEMBZDMYQMJZDD-MRXNPFEDSA-N 459.506 3.846 0 40 JHAB COc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3CC3CCCCC3)cc2)cc1 67896453 MXRDITVQXQIQMW-ILBGXUMGSA-N 452.551 3.789 0 40 JHAB biogenic,in-vitro O=C(NNC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)/C(O)=C\C(=O)c1ccccc1 100469466 IBTXYXKVFVDHMA-KGENOOAVSA-N 485.323 3.702 0 40 JHAB Cc1cc(C(=O)CN2C(=O)C[C@@H](c3ccccc3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 100751647 PBLAMCJLCZDLQH-DEOSSOPVSA-N 496.567 3.617 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1/C=c1\sc2n(c1=O)[C@@H]1C[C@@](C)(N=2)Oc2ccccc21 102449579 VOVZKQKWFOUKOA-FDMRHXMZSA-N 462.962 3.607 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 102683053 QUBSPWPBWJOGNT-SNTCSEMISA-N 477.399 3.994 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)C1 103281916 GPRLAVAHFMVNPB-CUJSYCCXSA-N 462.388 3.643 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223224427 ZCVVKEBRZLRGHH-OAQYLSRUSA-N 497.592 3.821 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1 223418897 YUJAGDXWQKNNCX-UHFFFAOYSA-N 450.532 3.968 0 40 JHAB CC(C)(Cc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223504257 OXIOFAXJYHSYMT-UHFFFAOYSA-N 450.973 3.743 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224188073 CGQKTPNVGWCDER-QFIPXVFZSA-N 487.666 3.567 0 40 JHAB Cc1cc(C)c(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c(C)c1 224833831 XHTGIMCAKIPKKX-UHFFFAOYSA-N 457.640 3.680 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1 224917127 PBOQARVRGIVTSH-UHFFFAOYSA-N 457.596 3.968 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3ccc(CS(=O)(=O)N4CCCCC4)cc3)ccc21 225113784 FUVIKIRUCOAWDV-UHFFFAOYSA-N 459.593 3.651 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225121699 SAAAFIQYDUIMCJ-PMACEKPBSA-N 463.578 3.703 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225224391 UAWIUHAFOAXKSC-UYAOXDASSA-N 491.629 3.541 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)cc1 225488557 RTWQQXXUPJICHJ-ZDUSSCGKSA-N 484.188 3.754 0 40 JHAB COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225933181 QOOFQWKJIIPSJE-UHFFFAOYSA-N 469.014 3.952 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12 245229241 RVEAPPBFAIJQKQ-IYIKMHAFSA-N 476.579 3.820 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 251277428 OQKLYMOELNVDAN-BBTUJRGHSA-N 458.580 3.512 0 40 JHAB Cc1nn(C)c(C)c1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257284854 PEOLVUJAHDHOLJ-RUZDIDTESA-N 475.033 3.743 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)CC)cc2)cc1 408583774 JYTDECUYRZLGRD-QGZVFWFLSA-N 462.568 3.738 0 40 JHAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1C 408648457 YDDKQZJKMOOTSU-QGZVFWFLSA-N 459.340 3.596 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)c(C)c2)CC1=O 408652623 DPSNKAFQFBRTHO-HMXCVIKNSA-N 488.540 3.808 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408660040 LDHDRUHKCQKTJY-COPCDDAFSA-N 460.530 3.942 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 408670143 WSLQCUPBNPHVRG-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB COc1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 408951606 JFRBUXBXLKBMKG-MOSHPQCFSA-N 495.333 3.780 0 40 JHAB O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)C[C@@H]1Oc2ccc(Cl)cc2NC1=O 408970750 DDHCCYJGGVKDNP-KRWDZBQOSA-N 459.911 3.747 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)c1 409155247 QLIPIXSDLNJVLX-QUCCMNQESA-N 487.670 3.729 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c(C)c1 409175498 RXZRJSDVPQGMMS-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB Cc1ccc(C(=O)O)cc1NC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409194846 CUKQJMCQVMEMGE-XIGIHCPSSA-N 466.493 3.524 0 40 JHAB Cc1cnn(CCCOc2cccc(CN3CCOC[C@@](O)(COc4cccc(Cl)c4)C3)c2)c1 585271036 FQYCEBMSOAQZDD-AREMUKBSSA-N 486.012 3.956 0 40 JHAB Cc1cc(C)n(CCCOc2cccc(CN3CCOC[C@](O)(COc4cccc(F)c4)C3)c2)n1 585274995 SWASSTZXWSXVMD-MHZLTWQESA-N 483.584 3.750 0 40 JHAB O=C(c1cc(-c2cccc(F)c2)no1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555397 PSABQRNLFRGJPU-HHHXNRCGSA-N 493.535 3.614 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCOC[C@@H](C)NC1=O)CCN(Cc1cc(F)cc(F)c1)CC2 643576627 XMZBBICXXQVECY-XXBNENTESA-N 479.612 3.783 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 627949 YHIZPFDSPJJLDQ-UHFFFAOYSA-N 492.766 3.966 0 40 JHAB CCOc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21 936958 UFCBVELKCWVSRN-LJQANCHMSA-N 485.342 3.771 0 40 JHAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1 1336037 SNVSBJGGKLQAGU-NRFANRHFSA-N 480.540 3.957 0 40 JHAB COc1cc(C(=O)Nc2ncc3c(n2)C[C@H](c2ccc(F)cc2)CC3=O)cc(OC)c1OC 2406456 NPYPQSXQCBDPOK-AWEZNQCLSA-N 451.454 3.807 0 40 JHAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1)c1ccc(Br)cc1 2937328 ADECZQJFWJEXPD-GOSISDBHSA-N 456.292 3.809 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)NCCC1=CCCCC1 3450499 SDUDQWVACPITIX-UHFFFAOYSA-N 450.466 3.790 0 40 JHAB COc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 8677639 XVRPAZVOFWJMRS-GOSISDBHSA-N 462.955 3.560 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1CCc1ccccc1 8718161 DAYYXCCFJLTYIA-RDPSFJRHSA-N 464.591 3.669 0 40 JHAB CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2[nH]1 8725264 SCBFKDSQAWMUNF-KKSFZXQISA-N 458.559 3.616 0 40 JHAB COc1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 8855751 MGNLZFLNMHHZKW-LJQANCHMSA-N 481.574 3.520 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1SCC(=O)NC(C)C 8987581 NAGSRSVKYMRKQU-UHFFFAOYSA-N 478.412 3.743 0 40 JHAB O=S(=O)(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(OC2CCCC2)cc1 9005351 IHJSHKANJHKFJM-DEOSSOPVSA-N 486.615 3.897 0 40 JHAB Cc1oc2cc(OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1ccccc1 9056405 RBMUNWBZJGUKJC-HXUWFJFHSA-N 483.586 3.819 0 40 JHAB COc1ccc2nc(NC(=O)COCC(=O)Nc3nc4ccc(OC)cc4s3)sc2c1 9138201 QKVGLDNWDZOLAW-UHFFFAOYSA-N 458.521 3.517 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)n2)s1 9253339 DTFOPMLGXTVGHL-UHFFFAOYSA-N 467.569 3.592 0 40 JHAB C[C@@H](Sc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C)C(=O)Nc1nccs1 9263473 BRTJDUGBBMLZAO-SNVBAGLBSA-N 470.502 3.591 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9283883 VKXQWICDRGYMHQ-SFHVURJKSA-N 464.543 3.646 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 9379043 WONYQCCJPORUJZ-UHFFFAOYSA-N 453.539 3.613 0 40 JHAB C[C@H](c1nnc(S[C@@H](C(=O)NC(N)=O)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9396530 JTQWCFAOQKYCAQ-OXQOHEQNSA-N 482.585 3.982 0 40 JHAB COc1cccc(N2CCN(C(=O)c3cn(C4CC4)c4c(OC)c(F)c(F)cc4c3=O)CC2)c1 9422303 MBQWGQXFRHCIET-UHFFFAOYSA-N 469.488 3.594 0 40 JHAB CC(=O)Oc1cc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc(OC(C)=O)c1OC(C)=O 9438879 JVFLSLZMUINLLY-JSNMRZPZSA-N 492.521 3.623 0 40 JHAB 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CCN1CCN(c2ccc(NC(=S)NC(=O)c3c(OC)cccc3OC)cc2Cl)CC1 16681549 IVOXDTBETMYHNU-UHFFFAOYSA-N 463.003 3.626 0 40 JHAB CCCn1c(=O)n(CCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c2ccccc21 16699920 QYWUWPSOJKEYFU-UHFFFAOYSA-N 465.579 3.688 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1 16890729 XYLAJUFWFQHUOU-UHFFFAOYSA-N 482.996 3.540 0 40 JHAB O=S(=O)(Nc1ccccn1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 16978316 UXWCPELJWZANHK-UHFFFAOYSA-N 458.348 3.990 0 40 JHAB COc1ccc(OCCN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 19601473 CVJDLCQIBQZACQ-UHFFFAOYSA-N 488.650 3.931 0 40 JHAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20019530 OHKQPZFMEFIFJV-LSDHHAIUSA-N 469.401 3.782 0 40 JHAB C[C@@]12NC(=S)N[C@@H](c3cc(Br)ccc3O1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 20641303 KFTBHYJPVZFBSF-RVKKMQEKSA-N 452.761 3.985 0 40 JHAB COc1cc2ncn(CC(=O)NCCC(c3ccccc3)c3ccccc3)c(=O)c2cc1OC 20744412 XLMKVESOFIBUBD-UHFFFAOYSA-N 457.530 3.752 0 40 JHAB O=C(CNS(=O)(=O)/C=C/c1ccccc1)OCC(=O)N(C1CCCCC1)C1CCCCC1 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3.704 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 33937386 XJZSJSFQRDSSEE-FYYLOGMGSA-N 450.587 3.898 0 40 JHAB O=C(Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)NCc1ccccc1 35456527 OGEZKXVHMAAROY-UHFFFAOYSA-N 482.559 3.924 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F)C(=O)OC 36576218 KGOQUXBMIMUHTA-ONUMYQOESA-N 467.339 3.556 0 40 JHAB Cc1cc(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)n(-c2ccccc2)n1 40149606 UNOUQOICVFFHQZ-QGZVFWFLSA-N 497.397 3.627 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)Nc1nccs1 43732447 DHHCXSCCKCOVKY-JPZWVBCYSA-N 458.609 3.661 0 40 JHAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)NCCc1ccccc1 44166302 VWHREQSYLDOIHT-UHFFFAOYSA-N 460.559 3.846 0 40 JHAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44871974 VTBYWNCNZLWVTN-GOSISDBHSA-N 464.031 3.715 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)ccc1Cl 44899836 SVVXAVVDVIRGQF-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB 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CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 261049495 ZVSWSPLJJHJPPL-YADHBBJMSA-N 487.666 3.710 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)c1 408546981 HZPGSUBYVILEQG-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c1 409026224 JIDUGAPVFMXUSD-UHFFFAOYSA-N 457.596 3.771 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 409124883 LEYSGAAQTKBTGT-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB CCCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 409242107 LZRNZGVSKPQWCW-GZTJUZNOSA-N 476.302 3.908 0 40 JHAB COC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(c2ccc(Cl)cc2)C1=O 409249774 VNWJHNUTDVJGBJ-OQLLNIDSSA-N 465.687 3.752 0 40 JHAB C[C@H]1Cc2ccccc2N1C1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1 625180948 LQTIYXHJOKLXOK-UGKGYDQZSA-N 471.605 3.857 0 40 JHAB COCC12CCCCN(C(=O)c3cc(OC)ccn3)CCOc3ccccc3C(=O)N(CC1)CC2 643574923 AVZCYQCHGIEGDE-UHFFFAOYSA-N 481.593 3.664 0 40 JHAB O=S(=O)(N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1)c1cc(Cl)ccc1OC[C@H]1CCOC1 1670907413 OOMLXIUZZFCARC-NVMYHKGLSA-N 473.925 3.842 0 40 JHAB COc1cc2cc(CN(Cc3cccnc3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC 895285 MHXIYDJCJVCCGU-UHFFFAOYSA-N 464.547 3.610 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccnc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1339420 BAQPUVLZXYDTOC-HHHXNRCGSA-N 494.555 3.548 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1)c1cnccn1 1354575 ZMWQFCBNBJRTEX-UHFFFAOYSA-N 463.544 3.604 0 40 JHAB O=C(Nc1ccc(C2=NCCN2)cc1)c1cc(Cl)cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 1670606 QZEMARSKUQKHRY-UHFFFAOYSA-N 486.963 3.544 0 40 JHAB Cc1ccccc1NC(=O)c1sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c2c1C 1789801 ZXJFMTKJRFACNT-UHFFFAOYSA-N 460.559 3.686 0 40 JHAB O=C1/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2ccccc2N1Cc1ccc(F)cc1 2220294 IVCIKMCESIUOKC-MRCUWXFGSA-N 472.476 3.561 0 40 JHAB COc1cc(/C=C2/N=C(c3ccc(I)cc3)OC2=O)cc(OC)c1OC(C)=O 2303027 MIPHTNPWFNBSIC-OVCLIPMQSA-N 493.253 3.578 0 40 JHAB CCOc1ccc(OCc2nnc(S[C@@H](C)C(=O)NC(N)=O)n2-c2ccc(Cl)cc2)cc1 2621553 RKOQNAFGOGVLKB-ZDUSSCGKSA-N 475.958 3.574 0 40 JHAB Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1Cc1cccs1 2662300 JLGQGNSSXFLNEA-UHFFFAOYSA-N 495.022 3.915 0 40 JHAB Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCO3 2692234 DMULUPJDYYMTRK-UHFFFAOYSA-N 494.500 3.649 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)cc12 3342173 CSKYNACWLJKERX-UHFFFAOYSA-N 464.478 3.677 0 40 JHAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3481601 ZLNKIZSFGUQWMZ-UHFFFAOYSA-N 478.954 3.513 0 40 JHAB COCCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCC3 6135821 ZZJQUJPQQZNWBK-UHFFFAOYSA-N 472.636 3.780 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1C 6441893 BRPQJTGNUPAYGX-ADSMNUKGSA-N 470.577 3.851 0 40 JHAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 8749550 NRNRLVUDRNKULF-UHFFFAOYSA-N 475.548 3.644 0 40 JHAB 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COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)Cc1ccccc1 9426956 MXCVMRGYRMBDKX-UHFFFAOYSA-N 452.576 3.819 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)NC(=O)NCc3ccco3)n2-c2ccc(C)cc2)c1 9467328 PJSBBKJEFJZLGA-UHFFFAOYSA-N 477.546 3.962 0 40 JHAB Cc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)n1Cc1ccc2c(c1)OCO2 9643770 GBMATDYGCXRCHU-UHFFFAOYSA-N 467.576 3.953 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)sc2c1 9664728 FRJJKFKLBKZDIW-CQSZACIVSA-N 477.995 3.844 0 40 JHAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)nc2c1 9847647 BHQREIOXBARAAR-WBVHZDCISA-N 456.589 3.694 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 9858096 OSHURJUGGJBOQO-UHFFFAOYSA-N 488.573 3.981 0 40 JHAB Cc1cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 9908545 WLZAWFLWWOBACJ-HNNXBMFYSA-N 470.576 3.971 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CN1C(=O)NC(CC)(CC)C1=O 9962978 FTVMFDFADQRXKN-UHFFFAOYSA-N 495.326 3.526 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3cc(Cl)ccc3nc2C)sc(C(N)=O)c1C 10468576 NHVJODKEGCJVIG-UHFFFAOYSA-N 489.937 3.638 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC 11482577 VXYDBVXKLNOQLH-CQSZACIVSA-N 482.455 3.743 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)cc4)c3N)n2)cc1OC 12415438 QMKHHQDSTZGLTJ-UHFFFAOYSA-N 480.550 3.869 0 40 JHAB COc1cccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)c1 12437659 CYNJLVSHDCTKJJ-LCUIJRPUSA-N 463.515 3.796 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)C1 12607791 ZLPZNBWSPSELAU-GOSISDBHSA-N 453.564 3.625 0 40 JHAB COC(=O)CCCNC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 12774180 PPZDIKCTGXZXNN-UHFFFAOYSA-N 483.571 3.869 0 40 JHAB COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12863473 CMTNPNJICGKTKN-UHFFFAOYSA-N 462.877 3.514 0 40 JHAB Cc1ccc2c(C)c(CCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c(=O)oc2c1 12938403 DDXZVEHACYSPIE-UHFFFAOYSA-N 454.548 3.766 0 40 JHAB CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(F)cc2)cc1 12974221 PQAJHBHPOHPBQJ-QFIPXVFZSA-N 483.521 3.769 0 40 JHAB CN(CC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1 13020611 LYVFAEOZZFIIFP-GPUVRGFBSA-N 465.059 3.756 0 40 JHAB Cn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3 13031469 XOFVHLKQPDVDCN-MRXNPFEDSA-N 483.615 3.711 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)Nc1ccc(Cl)cn1 13063014 KMKWILAKYTWFPV-UHFFFAOYSA-N 493.903 3.725 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498774 RUXDARKBHZYPAH-JOCHJYFZSA-N 482.610 3.631 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499591 KSELLQAUFBOEBV-HSZRJFAPSA-N 492.580 3.831 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)cc1 13513568 WXFNYBUXNZKDNC-AWEZNQCLSA-N 475.950 3.906 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13679026 ZGOGDDAUMVMSNJ-OAHLLOKOSA-N 485.389 3.961 0 40 JHAB O=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688461 CYWSEXOWNYXERT-UHFFFAOYSA-N 453.029 3.790 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 13847523 IIIFQHZBEQEWPX-VMPITWQZSA-N 499.702 3.667 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)CC1 13943822 CFKBXOUBJIOLBU-AREMUKBSSA-N 473.573 3.834 0 40 JHAB CCOC(=O)C1CCN(C(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)CC1 13955655 UDDBYXADKVJPBN-RUZDIDTESA-N 459.546 3.905 0 40 JHAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)no1 14067767 XUIMIAAJIVTNJS-UHFFFAOYSA-N 458.565 3.707 0 40 JHAB COC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 14400831 IJYIGNGKKVWUMU-UHFFFAOYSA-N 459.351 3.965 0 40 JHAB O=C(NCCSc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15028833 NTUZXHZJTPWBLN-HNNXBMFYSA-N 456.992 3.788 0 40 JHAB COC(=O)c1cc(=O)n(Cc2ccc(OC)c(OC)c2)/c(=N/c2ccc(F)c(Cl)c2)s1 15320130 NQPITURAKDKIRX-FLFQWRMESA-N 464.902 3.787 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@@H]1Cc2cc(Cl)ccc2O1 15764605 LMCPPMNLEGSTQP-QFIPXVFZSA-N 486.933 3.854 0 40 JHAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 16038385 NTTAYCFDLDWONE-KAOXLYBCSA-N 470.916 3.857 0 40 JHAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C(=O)NC2CC2)c1 16173073 UCHRXYSTBPNMFX-IBGZPJMESA-N 490.423 3.832 0 40 JHAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 19823552 RMHRGZGTIWFLEF-UHFFFAOYSA-N 454.571 3.507 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1 20892089 PQDQTDWLCDTLFL-HSZRJFAPSA-N 472.501 3.721 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)CC1 22246289 YDHIKIRMFGXYRN-XMMPIXPASA-N 498.048 3.887 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2)cc1C 22268543 QILMOIOYSAPPCT-HSZRJFAPSA-N 496.585 3.709 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)cc1Cl 22539962 XJRLNNMGILCEDN-GOEBONIOSA-N 454.951 3.766 0 40 JHAB COc1cccc(Cc2cnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)s2)c1 23491643 VGQPBHGAAINBQE-FQEVSTJZSA-N 475.567 3.673 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 25651477 XVGZIPZFVJJALB-UHFFFAOYSA-N 459.793 3.930 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 29264648 MXLFCQUWUYWDHD-UHFFFAOYSA-N 466.987 3.804 0 40 JHAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 30759012 YQTZGDOZHKMRQA-LJQANCHMSA-N 455.001 3.870 0 40 JHAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)ccc1Cl 30847197 BXAPNASUNWYWQV-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(C)s1 32532472 CFWFSMKPQQFHRM-UHFFFAOYSA-N 450.607 3.986 0 40 JHAB CC[C@@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccc2cc(OC)ccc2c1 32739494 PMWSLJQSJOOPEE-MZNJEOGPSA-N 479.602 3.960 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCc2csc(N(C(C)=O)c3ccccc3OC)n2)CC1=O 32957600 WLSNRTJDRRWTIU-QGZVFWFLSA-N 495.557 3.941 0 40 JHAB O=c1ccc(-c2ccc3c(c2)OCO3)nn1CCc1nc(-c2ccc(OC(F)(F)F)cc2)no1 33309770 NKBCQDRVGAGKCI-UHFFFAOYSA-N 472.379 3.830 0 40 JHAB O=C(NCCCn1ccnc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1F 33432107 USAYPIVFVSRCQB-ZHZULCJRSA-N 471.330 3.762 0 40 JHAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OC(=O)c1ccccc1 35086578 HHQNFFAKUCKHDD-UYRXBGFRSA-N 490.468 3.777 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 35198674 HGIOICBGXHTCRT-NRFANRHFSA-N 497.621 3.624 0 40 JHAB O=S1(=O)N=C(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c2ccccc21 36395982 ROMRWWDJNAPTTM-UHFFFAOYSA-N 461.572 3.629 0 40 JHAB COc1ccc(CCNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1OC 38487514 TXRBXSGCBFDKMK-UHFFFAOYSA-N 463.925 3.972 0 40 JHAB O=C(Nc1nccn1Cc1ccccc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 40151743 ZSNQPYKWHMJZNS-UHFFFAOYSA-N 492.523 3.990 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)c(C)c1 56896453 MKUFMBMFLAAPIC-RUZDIDTESA-N 482.625 3.988 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@H](c1ccco1)N1CCCCC1 58355744 LNNMCMNLFSNRRC-VQTJNVASSA-N 459.974 3.890 0 40 JHAB COc1cc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc(Br)c1OC 62582566 UUXJBTRBFUZWBV-UHFFFAOYSA-N 489.819 3.626 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)NC(C)(C)c2ccc3c(c2)OCCO3)c(Br)c1 62620503 KNOIKFHAWYIRAD-UHFFFAOYSA-N 484.368 3.611 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CCC(C)C 67238060 ZHDFTLIEMPQZAG-UHFFFAOYSA-N 456.568 3.987 0 40 JHAB COc1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)cc1OC 71768585 KTHYPMLYZJJZJA-UHFFFAOYSA-N 482.500 3.932 0 40 JHAB Cc1cccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 89672780 IYWMWCMPEGEFJX-HNNXBMFYSA-N 456.395 3.635 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 95483144 FCLHLNVCCVWCCO-IEGYKGNPSA-N 476.529 3.579 0 40 JHAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(N3C[C@@H](O)C[C@H]3C(N)=O)c2c1C 104240329 QEYDZXLSZFVSFP-ZFWWWQNUSA-N 493.452 3.788 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccccc2OC)cc1 113938203 LXSUVUMKLCCUQD-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222569856 HLXDFUJPMLVTQO-NRFANRHFSA-N 494.057 3.746 0 40 JHAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)c2ccccc2O1 222971074 PSHSWYQCRYOZHJ-QHCPKHFHSA-N 450.922 3.872 0 40 JHAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Br)s3)n2)cc1 223575800 XHAADESPGWGSOA-UHFFFAOYSA-N 458.359 3.780 0 40 JHAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(Cl)c3Cl)n2)cc1OC 223577240 VCPYCYARVHTHJU-UHFFFAOYSA-N 474.322 3.548 0 40 JHAB Cc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 224060404 CXEQHCPWNFLLAX-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224111134 JWQBPMIVHNAGMA-QHCPKHFHSA-N 481.618 3.549 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224174453 HCUYYINTJANBPK-RUZDIDTESA-N 495.645 3.712 0 40 JHAB O=C(COc1ccc2ccccc2c1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224417051 VPDDJVVJPNCXBK-UHFFFAOYSA-N 468.575 3.588 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225016089 UORVLVNZOMLKNA-KOSHJBKYSA-N 466.559 3.837 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c2ccccc2O1 225319169 UPELTGUWBBNWNT-GCJKJVERSA-N 458.580 3.721 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1 225461869 KDYNOMPTLKRYAI-ZDUSSCGKSA-N 484.188 3.754 0 40 JHAB CCc1cc(Br)cc(CC)c1NC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 226044758 MNWIVWZCWNFMDT-UHFFFAOYSA-N 455.374 3.743 0 40 JHAB Cc1nc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)co1 257253929 KAXDXLWGSREHEO-XMMPIXPASA-N 461.990 3.855 0 40 JHAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(Cl)cc2)c1 408604870 ISCRAHSAYBHMRZ-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccc(C)cc2)cc1OC 408613779 YEAFZPPJGJRMLW-UHFFFAOYSA-N 497.573 3.805 0 40 JHAB COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408635626 GDDAYFYZEHKBHP-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3C)C(=O)[C@@H]2C1 408642968 QDSHEOSQJFSPNL-BULFRSBZSA-N 476.504 3.938 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408655303 GXNHQWSHHVZZGX-YUXAGFNASA-N 458.514 3.718 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408663899 PMGKYIOTADCKTN-UHFFFAOYSA-N 498.532 3.719 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408672527 VISAMWVJBBBXTB-ZYSHUDEJSA-N 466.921 3.978 0 40 JHAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1cccc(C)c1 409007973 SOKXNDPTNKLJLW-OEAKJJBVSA-N 471.538 3.791 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(Br)s3)c2=O)=N1 409042232 BZVNCKPMMJISSV-RXBGNRNISA-N 489.416 3.622 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1Br 409135884 SRHBXDRWZVNIBF-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2ccccc2Cl)C(=O)N(C)C1=O 409379779 ZTALANWZUQDQBK-UHFFFAOYSA-N 476.917 3.525 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1ccccc1 409412647 YZCVFPGWQHYTNB-UHFFFAOYSA-N 479.558 3.521 0 40 JHAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)COc2ccc3c(c2)OCCO3)Cc2ccccc21 643554725 YBZRZXHMMGGSDG-UHFFFAOYSA-N 495.620 3.580 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC(O)CC3)ccc21 643575551 MBVJUDYIVLPHPZ-UHFFFAOYSA-N 471.642 3.582 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1c(F)cccc1F)CC2 643581754 XJEYEDYICXKASW-QHCPKHFHSA-N 479.612 3.785 0 40 JHAB CN1CCCCCCN(C(=O)c2nccnc2N)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643584379 OSPSELPKUHLMEK-QFIPXVFZSA-N 487.604 3.837 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCCC(=O)O)ccc21 2037940759 DDPMLMDAJXRXOW-UHFFFAOYSA-N 473.614 3.579 0 40 JHAB COc1ccc(OC)c(-c2csc(N(CCCN3CCOCC3)C(=O)COc3ccccc3)n2)c1 881191 ZBIUHWZVUHRKBI-UHFFFAOYSA-N 497.617 3.962 0 40 JHAB CCOC(=O)CSc1nc2nc3c(cc2c(=O)n1Cc1ccccc1)CO[C@](C)(CC)C3 1258654 IIYVBGUOKFHPRV-XMMPIXPASA-N 453.564 3.736 0 40 JHAB O=C(C[C@@]1(O)C(=O)Nc2ccc(Br)cc21)c1cc(Br)c(Br)o1 1320411 XDMLLRQJWJDLFV-AWEZNQCLSA-N 493.933 3.980 0 40 JHAB COc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2N)cc(OC)c1OC 2359101 JZFRCGODAAUBEP-UHFFFAOYSA-N 484.365 3.722 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 2959294 XIWFNHJYTASWRG-QZTJIDSGSA-N 484.430 3.646 0 40 JHAB O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3341401 KBAVYRVKNAGWCS-UHFFFAOYSA-N 478.467 3.591 0 40 JHAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 3426295 UMBAHTLLISYJLF-UHFFFAOYSA-N 497.573 3.524 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12 4058091 VZELEVCSLRBHEE-UHFFFAOYSA-N 451.523 3.886 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2)CC1 4121660 UTSKXSMCEZRWOE-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)c1 4520830 YHFIRAATFALRMO-IBGZPJMESA-N 472.592 3.645 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCOC)CCC4)c1 6599975 DZHXCZRPBSFOJI-UHFFFAOYSA-N 487.603 3.501 0 40 JHAB COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(O)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 8653002 YBIPRFWIJQFYKB-LVEBQJTPSA-N 491.496 3.932 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 8691154 WJFACCDSLMGJTA-UHFFFAOYSA-N 484.984 3.845 0 40 JHAB aggregator Cc1ccc(-n2c(C)nnc2S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 8747127 XNZAXQJMSVOZDE-KRWDZBQOSA-N 485.635 3.788 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CSc1nnnn1C[C@@H]1CCCO1 8770392 DQNNCBIMNPPWDP-INIZCTEOSA-N 492.399 3.625 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(OC[C@H]2CCCO2)cc1 8880710 GSGYGBRDDZEIAG-OAQYLSRUSA-N 456.520 3.568 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1(N2CCCCC2)CCCCC1 9257745 USVQONXCVSURCE-UHFFFAOYSA-N 461.672 3.709 0 40 JHAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C 9263642 BJRINWQDFUNDIO-UHFFFAOYSA-N 456.524 3.561 0 40 JHAB O=C(NCCc1ccc(F)cc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9378609 MXZOZMOFROMLOE-UHFFFAOYSA-N 470.522 3.760 0 40 JHAB O=c1cc(Cc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1 9382098 IVKFNUWQRUMWIP-UHFFFAOYSA-N 478.336 3.973 0 40 JHAB O=C(CSc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1)NCc1ccco1 9469157 UOFNMWFDPZSTQV-UHFFFAOYSA-N 451.548 3.777 0 40 JHAB COc1cc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)ccc1OCC(=O)N1CCOCC1 9498065 NJWUJZJKRRNAAT-UHFFFAOYSA-N 467.547 3.617 0 40 JHAB Nc1nc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3 9635479 UDFUDZAVWXXFGV-OAHLLOKOSA-N 494.708 3.593 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nc(C)cs1 9805586 AOZQGJGYHVXHEE-UHFFFAOYSA-N 488.639 3.612 0 40 JHAB Cc1[nH]c(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nc1Cc1ccccc1 9956739 NBTWZKZHPUWGEA-UHFFFAOYSA-N 485.418 3.994 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)[nH]c(=O)c2c1C 9963037 RTVHPKZBYWVSQJ-NSHDSACASA-N 486.040 3.919 0 40 JHAB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC 9973098 MFVKYLYFHKMUJY-AQTBWJFISA-N 462.955 3.800 0 40 JHAB Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2c1[C@H](C)CC2=O 9989287 JYQUMJLUNRIUOS-QGZVFWFLSA-N 456.564 3.877 0 40 JHAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1C(C)C)c(=O)n2Cc1ccccc1 10022128 BEEZWOUAKIVZRD-UHFFFAOYSA-N 473.577 3.826 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1F 10041510 PJKIHXAEOFGYHV-ZRDIBKRKSA-N 499.568 3.515 0 40 JHAB COc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2C[C@H]2CCCO2)cc1 12414963 AZIJSEYBESQJLA-HXUWFJFHSA-N 495.601 3.697 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1 12476910 HFDCHLQNMALUJL-HXUWFJFHSA-N 497.596 3.570 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccsc4)CC3)c2)cc1 12507841 GNKHXHFPDGQVIX-UHFFFAOYSA-N 455.605 3.815 0 40 JHAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(Br)cc1 12552976 GGNDABAQJUEEHS-LJQANCHMSA-N 482.396 3.688 0 40 JHAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12600852 UXOZQRQOACSYDW-UHFFFAOYSA-N 478.570 3.857 0 40 JHAB CCn1c(SCC(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)nnc1-c1cccs1 12680042 KBMNTVZYGVLPPX-UHFFFAOYSA-N 487.632 3.810 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 12694450 XINNBNKHDYZWSY-UHFFFAOYSA-N 486.619 3.560 0 40 JHAB Cc1cccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 12777858 IGRPMQGXYRFKSB-UHFFFAOYSA-N 479.484 3.538 0 40 JHAB CNS(=O)(=O)c1cccc(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)c1 12779607 KRHLUSMBPNMHDO-UHFFFAOYSA-N 466.382 3.657 0 40 JHAB Cc1cc(C)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(Cl)c1 12796677 RTCRENSUIARBIM-QHCPKHFHSA-N 457.914 3.524 0 40 JHAB CCC(CC)[C@H](CNC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCOCC1 12878028 PKLAKTIOIDIOTF-HKUYNNGSSA-N 473.561 3.762 0 40 JHAB CCOc1ccc([C@@H](CNC(=O)Cc2c(F)cccc2Cl)N2CCOCC2)cc1OC 12878206 ZYPSGMJLRVTVOQ-HXUWFJFHSA-N 450.938 3.619 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12902158 WWUDITAPSWEMNS-UHFFFAOYSA-N 493.416 3.943 0 40 JHAB CC1CCC2(CC1)NC(=O)N(Cc1cccc(CN3C(=O)NC4(CCC(C)CC4)C3=O)c1)C2=O 13108908 DBMXZXVLIPTQKZ-UHFFFAOYSA-N 466.582 3.688 0 40 JHAB COc1ccc(-c2nc(CC(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)cs2)cc1 13128536 LHPOIJPNIPJUSA-UHFFFAOYSA-N 467.591 3.723 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccco1 13133987 FQXAJQVTZNORIY-UHFFFAOYSA-N 454.293 3.893 0 40 JHAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)c4cccc(OC)c4)cc3)nc2s1 13368616 IXXSTCTXGDATBR-UHFFFAOYSA-N 450.520 3.943 0 40 JHAB CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1nccs1 13501736 JLCMQJBPQANUNY-UHFFFAOYSA-N 458.584 3.743 0 40 JHAB CCN(CC)CN1C(=O)[C@@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21 13635326 GVXQCPAKRRRHTN-HSZRJFAPSA-N 453.384 3.966 0 40 JHAB Oc1nc(CN2CCN(c3ccccn3)CC2)nc2c(Br)cc(Br)cc12 13683108 NMSDVZLBAQABKL-UHFFFAOYSA-N 479.176 3.578 0 40 JHAB CCS(=O)(=O)N1C[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccccc21 13683423 LWUSJONZJGZZPZ-DEOSSOPVSA-N 450.560 3.833 0 40 JHAB O=C(CSc1nnnn1Cc1ccccc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14200575 VCVPRQHPLLCSEU-QGZVFWFLSA-N 450.593 3.829 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 14281672 NMYYUQKONQAJSL-GOSISDBHSA-N 454.548 3.777 0 40 JHAB O=C(/C=C/c1ccccc1OC(=O)c1ccccc1)Nc1cccc(C(=O)Nn2cnnc2)c1 14405922 AQIYXMPCYQKTCU-BUHFOSPRSA-N 453.458 3.533 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N3CCCSc4ccccc43)c2c1 16695146 YVCMFHLLPUDCEN-UHFFFAOYSA-N 471.604 3.701 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 20023000 IGNZJYZLLXXVRC-OAHLLOKOSA-N 466.987 3.826 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(I)cc1 20046751 XMBVPWWEOSSHJE-UHFFFAOYSA-N 479.299 3.739 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(Cc2ccccc2)CC1 22928799 VVEUSJFOWNBBST-DEOSSOPVSA-N 464.614 3.743 0 40 JHAB CCCc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1 23112448 USEFJCRNMVOSCB-HNNXBMFYSA-N 457.577 3.644 0 40 JHAB COc1cccc(OC)c1C(=O)Nc1sc2c(c1C(N)=O)CCN(Cc1ccccc1)C2 23153794 HGPLNAGVTQMEAG-UHFFFAOYSA-N 451.548 3.675 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3 23597149 MLQRYANMUAXNKY-UHFFFAOYSA-N 457.577 3.859 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2cccc3ccccc23)CC1 23935344 KJNXKDCBZXNOKE-UHFFFAOYSA-N 463.603 3.582 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 24510131 RIXRZTNJLSXNKW-UHFFFAOYSA-N 463.987 3.524 0 40 JHAB O=C(CNc1cccc(I)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 24984538 BUDRVQRIYMLFAN-UHFFFAOYSA-N 499.374 3.516 0 40 JHAB O=C1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCCc3ccccc32)CN1C[C@@H]1CCCO1 27755960 BVHKBOZCAZICCR-RTWAWAEBSA-N 458.562 3.511 0 40 JHAB Cc1cc(-c2ccccc2)nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 32747060 LMMUKNNEPZXGBW-GOSISDBHSA-N 498.630 3.592 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)c2)C1 32863815 JSBOLWPPWVECFT-NHCUHLMSSA-N 487.641 3.840 0 40 JHAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1cccc(C)c1 32984899 LBTNSXSYJXHRCE-UHFFFAOYSA-N 462.527 3.570 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5ccco5)CC4)[nH]c(=O)c23)C1 34791661 JTTXCEGQYQUJSN-OAHLLOKOSA-N 454.596 3.687 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CC1 35400245 MGIVLZIXCQALCE-UHFFFAOYSA-N 454.621 3.759 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 38772872 ITSRFAIWQRYHOY-IBGZPJMESA-N 471.623 3.964 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)COc4ccccc4Cl)c3)cc(=O)n2o1 41089600 UMWRZAVXZZYAEI-UHFFFAOYSA-N 481.892 3.932 0 40 JHAB O=S1(=O)CC[C@@H](N(Cc2ccc(Sc3ccccc3)o2)S(=O)(=O)c2ccc(F)cc2)C1 41154410 KATUTQDMXKSOJK-QGZVFWFLSA-N 481.592 3.948 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44873834 CAWYDRCSJIFWDP-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318497 DAMBAQUMKMOLNH-VWLOTQADSA-N 462.594 3.605 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccc3oc(CC)nc3c1)n2CC(C)C 59885641 FFLZMMMZBIRFGN-UHFFFAOYSA-N 480.569 3.617 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1cccc(OC)c1)CC(=O)N2c1cccc(Cl)c1 66087782 MRPWGYPRTYPMPW-QGZVFWFLSA-N 458.923 3.945 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)cc1 67898968 LIFGOODVZSGCAW-VTCSNHFDSA-N 493.648 3.964 0 40 JHAB biogenic,in-vitro COc1ccc(CNC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)cc1OC 71768398 UALDHEKIOCPQHY-UHFFFAOYSA-N 462.510 3.562 0 40 JHAB COC(=O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 73633210 GYVLMRLQBVNNFU-OAQYLSRUSA-N 490.375 3.884 0 40 JHAB CC(=O)Nc1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 95117096 PWAOPXIBVDCZSN-OAQYLSRUSA-N 474.966 3.934 0 40 JHAB COc1ccccc1N1CCN(Cc2coc(=O)c(CN3CC[C@@H](c4ccccc4)C3)c2O)CC1 95473443 BWUQNCPJEJCCBF-JOCHJYFZSA-N 475.589 3.666 0 40 JHAB Cc1cnc(CNC(=O)c2nc(-c3cn(Cc4ccc(F)cc4F)c(C)n3)n3ccccc23)cn1 96155194 YLBQDKMBRVHBGD-UHFFFAOYSA-N 473.487 3.861 0 40 JHAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCC(=O)Nc1ccc(F)cc1 164773073 AVKPZHDJWBQAIU-BKUYFWCQSA-N 475.501 3.622 0 40 JHAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222738785 GCGWPLXEJMCSRU-IBGZPJMESA-N 463.578 3.703 0 40 JHAB COc1ccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1S(=O)(=O)NC(C)C 222901485 XNYKTFIEYNHUCZ-UHFFFAOYSA-N 491.013 3.816 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223253234 GWRBKQNTZXSQCO-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C(=O)NCCO)c2ccccc2)cc1 223567241 GAZQFMDWSXIBTP-VWLOTQADSA-N 466.965 3.770 0 40 JHAB COc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223575654 KYEWFWJSPRWBLZ-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1Cl 223743719 ZWKGEJCCNWHJKK-NSHDSACASA-N 460.886 3.588 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)s1 224212462 PCWHUMOCKIHSPU-UHFFFAOYSA-N 494.620 3.501 0 40 JHAB Cc1cc(C(=O)NCCCN2CCCC2)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 224219370 YHWNVLVZSVXEIA-UHFFFAOYSA-N 450.004 3.689 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCC3)s2)cc1 224596461 JTHKSHFWGHPEQB-UHFFFAOYSA-N 485.591 3.526 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c1 224614643 CGRWJLIQZWINFV-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)cc1 224697200 AVTFRQMIETURKC-QFIPXVFZSA-N 499.677 3.790 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 225170029 DHJQEMIOENABBP-HSZRJFAPSA-N 487.622 3.941 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2ccc(Cl)cc2)cc1OC 225198869 QPURRLQCSFCCBB-HNNXBMFYSA-N 454.976 3.713 0 40 JHAB CSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)s1 225334851 OIRKHFXBXMWGGJ-UHFFFAOYSA-N 499.437 3.857 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225567068 SXBYNVQOCJWFMR-DENIHFKCSA-N 491.629 3.622 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1 225811109 GYQFQOZOMLUDJT-OAQYLSRUSA-N 472.607 3.828 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 226073143 XGCBIAALPCBDOH-HNNXBMFYSA-N 463.397 3.828 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1C[C@H]2CC[C@H](Cc3ccc(F)cc3)[C@H]2C1 257214089 CKMJBAVTFYTJAF-TZBSWOFLSA-N 452.570 3.878 0 40 JHAB CC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CCN2C)cc1 257264971 LWUBIIXGHPUMNE-RUZDIDTESA-N 465.594 3.604 0 40 JHAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 257286701 PMQVIULJLJCIES-UHFFFAOYSA-N 490.990 3.519 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 260752554 YSJMFBUEHTVGJY-OAHLLOKOSA-N 481.412 3.836 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 408645593 UZRAWWFMCGURMQ-KLCOADPKSA-N 472.541 3.797 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)c(OC)c1 408701323 WFYYBHYINANECW-UHFFFAOYSA-N 476.595 3.875 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 408909294 HAVLKNBIULUQSG-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 409013618 MZNFVGLJZQRLLW-ONDHQXCVSA-N 455.488 3.952 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Cl)c1O 409198621 IRXDOGQZOQZRDF-IUXPMGMMSA-N 476.894 3.500 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409258451 XOCJHZRTXYDQEN-UHFFFAOYSA-N 474.966 3.522 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409356680 HCNJBUBRUHMJDV-GFCCVEGCSA-N 465.004 3.938 0 40 JHAB COc1ccc([C@H](CNC(=O)N2CCCCC[C@@H]2c2ccncc2)N2CCOCC2)cc1OC 515292391 NEGQOQDWQCNZOS-PKTZIBPZSA-N 468.598 3.799 0 40 JHAB COc1ccc(C(=O)N2CC[C@@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 604383066 CLFRRCNVHYTQAR-NLJOTIRTSA-N 462.521 3.971 0 40 JHAB biogenic,in-vitro CC(=O)N1CCCN(C)CCN(C(=O)CCCc2nc(-c3ccc(F)cc3)no2)Cc2ccccc21 643554181 MPHJHFMXPOSWLH-UHFFFAOYSA-N 493.583 3.916 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3sc(C)nc3C)CCO2)C1=O 643557628 VDWDIGXWUGQCJK-VWLOTQADSA-N 471.623 3.625 0 40 JHAB Cn1ccnc1CN1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643569375 FQHOQOPMQWRZDQ-UHFFFAOYSA-N 456.930 3.716 0 40 JHAB O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)N1CCC(CCO)CC1 643575878 RGKBJZFCTBLGJK-UHFFFAOYSA-N 453.583 3.860 0 40 JHAB COc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2nnnn21 936945 NCLHDDRTVXBBOJ-SFHVURJKSA-N 455.316 3.680 0 40 JHAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2F)cc1 2688817 NRVHTUQHNOFFKY-RWEWTDSWSA-N 451.479 3.927 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 3204252 KSTURNUFMRYRPU-UHFFFAOYSA-N 485.528 3.825 0 40 JHAB Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3349891 RDLWABBWHWHAOR-OAHLLOKOSA-N 492.527 3.945 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(C)n1C[C@H]1CCCO1 3372849 ITJDSLABQQOULC-LJQANCHMSA-N 490.512 3.713 0 40 JHAB COc1ccc(OCc2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccccc2F)cc1 3433097 BEKRMCMKFAKGHY-UHFFFAOYSA-N 490.520 3.849 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3cc(OC)cc(OC)c3)c2)cc1 3547751 PGGQJQPFQGJWJG-UHFFFAOYSA-N 457.504 3.757 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1 4762219 RLWHBBVHLFWJAS-QFIPXVFZSA-N 488.569 3.789 0 40 JHAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N1CCc2ccccc2C1 6144142 HYZADSHWHZKCJK-MRXNPFEDSA-N 470.572 3.679 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)cc1 6161924 GBZICTYIFIJJFE-QGZVFWFLSA-N 498.996 3.505 0 40 JHAB COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC 6283254 RZBSSFRYWRGCFS-HJPURHCSSA-N 466.586 3.858 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1 6545111 CPXZABARYSMZRB-LVSKKATPSA-N 483.387 3.561 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1 6551518 KIZUKEYAUKXKNE-UHFFFAOYSA-N 482.591 3.725 0 40 JHAB COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 6576834 FSBDGZNSDPHVCN-CUYJMHBOSA-N 474.513 3.759 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8694092 VMXVUPGZFSEFDH-UHFFFAOYSA-N 484.024 3.701 0 40 JHAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)CC1 8810433 DRHNFNXPPDARDN-UHFFFAOYSA-N 468.934 3.695 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2c(C)cc(C)c(S(=O)(=O)NCc3ccco3)c2C)cc1 8870942 HOIHJOFKLJRADW-UHFFFAOYSA-N 462.593 3.817 0 40 JHAB CN(CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2ccccc2c1 8936157 JFQUOCMFPQSPMS-JOCHJYFZSA-N 466.559 3.595 0 40 JHAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2OC(F)F)c(C)n1Cc1ccco1 8942699 CPWOFRLNKLQEDV-UHFFFAOYSA-N 460.433 3.504 0 40 JHAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(N2CCOCC2)cc1 8965567 PYFWGFZEWZIVJH-UHFFFAOYSA-N 453.543 3.987 0 40 JHAB CC[C@@H](C)Cc1c(C)sc2nc(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c12 8982769 GSPUTXDYGVSSAU-YPMHNXCESA-N 494.664 3.648 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C(=O)N1CCCC1 9094992 XWGNNRCWXCZSPW-UHFFFAOYSA-N 485.606 3.795 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)[C@H]1CCS(=O)(=O)C1 9127440 CLSXWXVRDJTJDB-SJORKVTESA-N 486.615 3.934 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9264086 VIQCLEKPSBBULU-OAHLLOKOSA-N 458.613 3.980 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)cc1 9306230 YCTAWHRKCMWCDR-CQSZACIVSA-N 457.531 3.575 0 40 JHAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc(N)nc(Nc3ccccc3C)n2)C1=O 9366527 XDBNNOJYRHOUQC-DEOSSOPVSA-N 463.517 3.782 0 40 JHAB COc1ccc(OC)c([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)c1 9382162 LQCSNKGTWVKCOU-HXUWFJFHSA-N 469.519 3.660 0 40 JHAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C)c1 9390833 UPNRNUFSPUVVME-INIZCTEOSA-N 454.552 3.558 0 40 JHAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)CNCCO)cc1 9420212 LZKWNMIPHABPAZ-XMMPIXPASA-N 469.545 3.700 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 9440454 MOGQTNAEMRZJRH-UHFFFAOYSA-N 496.585 3.727 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(OC)cc1 9492683 USNJVSOMQGNLJC-UHFFFAOYSA-N 459.612 3.897 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)cc1 9508429 GHQHLZPJEZIBPK-UHFFFAOYSA-N 451.957 3.975 0 40 JHAB O=C(CCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc(Cl)s1 9514551 ROYDLPLYMIKIRT-UHFFFAOYSA-N 491.400 3.913 0 40 JHAB CCn1c(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)nnc1N1CCOCC1 9605427 GRLJDZQRODIMNY-UHFFFAOYSA-N 476.002 3.799 0 40 JHAB COc1ccc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cc1S(=O)(=O)N1CCOCC1 9767239 ZAFQSRZTIJTYGF-UHFFFAOYSA-N 499.570 3.838 0 40 JHAB C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9818482 HLFUWDJQDSKPHB-ZDUSSCGKSA-N 484.047 3.640 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(C(C)(C)C)cc1)c1ccccc12 9925751 BUKUTKWZLBVVNX-VWLOTQADSA-N 480.590 3.565 0 40 JHAB CCc1ccc(N2C(=O)N(Cc3ccc(Br)cc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1 9940706 ACYVTHFGKDXDSX-RBUKOAKNSA-N 467.360 3.758 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)c1ccccc1 10060027 WOZYEWQIKNGVJZ-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc(OC(F)(F)F)cc1 10385185 SXPCWUOZZBQWJB-UHFFFAOYSA-N 488.394 3.907 0 40 JHAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nccn1-c1ccc(Br)cc1 10886705 VNVMOGYFAGOVQV-IBGZPJMESA-N 486.391 3.853 0 40 JHAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1Br 11224637 JWRBDWPBOKJSFV-LBPRGKRZSA-N 497.319 3.999 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)cc1 11726712 JMCDNFBJEIQJBK-UHFFFAOYSA-N 476.942 3.548 0 40 JHAB O=C1[C@H]2C3C=CC([C@H]2C(=O)N1c1ccccc1Cl)[C@H]1C(=O)N(c2ccccc2Cl)C(=O)[C@H]31 12437089 RCHOPRLASICRFS-CNYLWQDDSA-N 467.308 3.721 0 40 JHAB CC[C@@H](C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1 12444295 VTECXGZKJJKVFG-LJQANCHMSA-N 453.506 3.735 0 40 JHAB CCn1c(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12520169 RCIRZFORNQUDBE-UHFFFAOYSA-N 486.594 3.735 0 40 JHAB O=C(/C=C/c1cccnc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 12561603 FMNHVYJPGNQGEL-XCVCLJGOSA-N 483.521 3.686 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1 12645742 RSFRHPQQCWEBEF-FQEVSTJZSA-N 469.588 3.817 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)N2CCOCC2)cc1 12697526 ILRGSNSXPKWXFL-JOCHJYFZSA-N 468.985 3.705 0 40 JHAB CC(=O)N[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)C(C)C 12747846 FPMYVZCDZWTTRW-GOSISDBHSA-N 458.367 3.893 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12849618 UTQOETZWHVXLBW-UHFFFAOYSA-N 472.570 3.686 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3OC(F)F)ccc2Cl)C[C@@H](C)O1 12887224 DGKAMUJBBPWAAT-BETUJISGSA-N 474.913 3.992 0 40 JHAB C[C@@H](NCc1ccccc1CN1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12903582 HBXPIVRXHIVHMY-OAQYLSRUSA-N 484.666 3.574 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12928410 UZDSRQPVROLWLU-INIZCTEOSA-N 451.470 3.880 0 40 JHAB CC(C)C(=O)N1CCN(CC(=O)N(Cc2ccc(F)cc2)C23CC4CC(CC(C4)C2)C3)CC1 13002438 CQUYBFWWWJUVKA-UHFFFAOYSA-N 455.618 3.923 0 40 JHAB Cn1nc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c2ccccc2c1=O 13100701 GGSURBVALDIWRP-HXUWFJFHSA-N 490.903 3.715 0 40 JHAB COc1ccc2cc(CN(C)C(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)ccc2c1 13121109 CSUJAAVXKBJENY-UHFFFAOYSA-N 475.574 3.980 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCN(c2ccc(F)cc2)CC1 13504196 ZBBRBHFQTUJZIL-JOCHJYFZSA-N 468.577 3.886 0 40 JHAB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 13592559 RDJFQKHXCFCVKJ-UHFFFAOYSA-N 477.594 3.852 0 40 JHAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCN(c2cccc(C)c2C)CC1)S(C)(=O)=O 13677708 LCRXRPAXOZCNTD-IBGZPJMESA-N 464.031 3.769 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1 14083729 QSFLTVCJYQECIK-RUZDIDTESA-N 455.558 3.905 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1 14129659 GTOBUPWWXJDRPQ-ZDUSSCGKSA-N 483.575 3.555 0 40 JHAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 15477441 AKRPRMDSQVLLLQ-UHFFFAOYSA-N 483.421 3.722 0 40 JHAB COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1 15771858 UFFMVECPFDUEKY-UHFFFAOYSA-N 492.557 3.967 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)CSc3ccc4c(c3)CCC4)cc2)CC1 16699527 MAWIFQKLURTRJK-UHFFFAOYSA-N 473.664 3.621 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 19869042 GTQBZDVMNPQCPV-UHFFFAOYSA-N 454.479 3.735 0 40 JHAB OCCN(Cc1ccccc1)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3 20440957 BXBLLQMIVLYDIY-UHFFFAOYSA-N 461.591 3.564 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1cc(C(F)(F)F)ccc1Cl 20492034 PRDLXTAMNQJUKB-UHFFFAOYSA-N 486.903 3.627 0 40 JHAB CCN1CCC[C@@H]1CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 20645517 XOZVHZIYBBRVLC-GOSISDBHSA-N 456.999 3.601 0 40 JHAB Cc1nc(COc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cs1 20902359 QZMNOIPECCTQCA-UHFFFAOYSA-N 451.548 3.717 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)n(-c2nc3c(F)cccc3s2)n1 21685711 JHKBYOHOQOTETB-UHFFFAOYSA-N 485.566 3.965 0 40 JHAB COc1ccc(CNC(=O)c2ccc3c(O)nc4c(-c5ccccc5F)nnn4c3c2)c(OC)c1 21867880 GHXBEVNXGUBBFT-UHFFFAOYSA-N 473.464 3.736 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2ccc(F)c(F)c2)c2sc3nc(CC)nn3c2O)CC1 22853556 VRHJSZXFHPEREM-KRWDZBQOSA-N 450.511 3.702 0 40 JHAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN(Cc3nc4ccccc4s3)CC1)C2=O 22919507 FVXVIZWGFXWYDB-XDHUDOTRSA-N 455.628 3.508 0 40 JHAB O=C(NCCNC(=O)c1ccco1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 23041641 QLKKBAPLAGFQPT-UHFFFAOYSA-N 482.345 3.547 0 40 JHAB CCNC(=O)COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)cc1 23136330 DQYGCPXXBKQFEM-UHFFFAOYSA-N 485.537 3.702 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cn1 23989388 DPCXBEBTELCEMK-UHFFFAOYSA-N 489.601 3.592 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C(=O)N1CCCC1 26115063 NMCVBRXIPLVQAT-UHFFFAOYSA-N 499.614 3.968 0 40 JHAB COc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 32623558 MXKJUAXTLTZYFL-VWLOTQADSA-N 492.572 3.695 0 40 JHAB CC(=O)c1cccc(N2C(SCc3ccc(F)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640425 PHTWGWRMMOEFRS-RBUKOAKNSA-N 452.960 3.957 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1 32848133 GLSAJQBVUPIMMB-QHCPKHFHSA-N 482.968 3.597 0 40 JHAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccc(F)cc4)no2)n1C[C@H]1CCCO1)OCO3 33279749 COMUQUQNFRLYDP-OAHLLOKOSA-N 482.493 3.786 0 40 JHAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 33326642 UGJRCHFJAKFKCH-IBGZPJMESA-N 469.581 3.779 0 40 JHAB Cc1ccc([C@H](NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)cc1 36124368 DVALGVHXDNOMJT-KBMIEXCESA-N 480.586 3.827 0 40 JHAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4O)[nH]n3)cc2)n1 38703788 DLLJMDLEWMBINB-UHFFFAOYSA-N 484.925 3.587 0 40 JHAB Cc1oc(-c2cccs2)nc1COC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 40039430 YAXMRSMEKRAXNQ-HXUWFJFHSA-N 492.575 3.529 0 40 JHAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C(C)=O)cc1 45900317 MTVDMUXJRRQSJA-IBGZPJMESA-N 465.535 3.502 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2F)CC1 57058807 OHKIBHQOEPEBQT-HNNXBMFYSA-N 456.493 3.772 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641627 WGZANEVIAPSVQT-RUZDIDTESA-N 490.608 3.940 0 40 JHAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)cc1 67694826 XDXFXXPDFWMNJX-UHFFFAOYSA-N 489.475 3.939 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(OC)c(OCc2ccccc2)c1)c1oc(CO)cc(=O)c1O 71283155 XMAAYQWZTYONTG-IBGZPJMESA-N 454.475 3.510 0 40 JHAB COc1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(C(C)(C)C)no3)cn2)c(OC)c1 71768607 ISIKHJIBEZMGOJ-UHFFFAOYSA-N 462.510 3.562 0 40 JHAB O=C1N[C@@H](CCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)C(O)=Nc2ccccc21 79478820 RSAAEPAYEDSKDV-IBGZPJMESA-N 450.470 3.853 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCC[C@@H]3C3CCCC3)ccc2Cl)C[C@@H](C)O1 84706449 PEZCIMABWVNCDE-GQIGUUNPSA-N 455.020 3.933 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 89350790 DJCQYOUNOURQHI-UHFFFAOYSA-N 481.412 3.905 0 40 JHAB CN1CCN(C(=O)C[C@@H](c2cccnc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96114314 LGRICXHCVVXLFY-FQEVSTJZSA-N 485.540 3.562 0 40 JHAB biogenic COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=S)n(-c3ccc(Cl)cc3)c1=O)N(C(C)=O)CC2 100750024 YNRLFYJBBOOPLV-FQEVSTJZSA-N 487.965 3.765 0 40 JHAB biogenic CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n(C)c12 100820382 XWUFTFDPLULMNN-VHXPQNKSSA-N 473.620 3.800 0 40 JHAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCOCC)cc1 100873357 PWNOKGITLJOISA-VHXPQNKSSA-N 475.636 3.901 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 101344109 WYVDJKTXZNTTHU-DHMIZTNRSA-N 451.526 3.888 0 40 JHAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 103118010 DLQSIFUJIGGGLC-FDFHNCONSA-N 496.897 3.812 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@@H](C)CN2C[C@H](C)C[C@@H](C)C2)nn1-c1ccccc1C(F)(F)F 106863938 FSLPRWVLGXBJGR-OAGGEKHMSA-N 450.505 3.656 0 40 JHAB CN([C@@H](C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1)S(C)(=O)=O 223280728 BFBLPRSKXLOZGC-HSZRJFAPSA-N 456.539 3.654 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)c1 223470019 UIUMZMRUBIGNNE-UHFFFAOYSA-N 452.576 3.832 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 223955033 QZCHJTSZPJFSHP-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 224069573 OXGJBMDAFDRUDN-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB C[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224661308 RDQKUVVLKFHKJH-SFHVURJKSA-N 464.031 3.797 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224799821 UTDYPMGCTBRTBA-HSZRJFAPSA-N 490.069 3.794 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccc(F)cc1F 224814173 FELFDTMXOJOWTA-UHFFFAOYSA-N 474.529 3.878 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224993899 AYSSECMBWUEBHV-GOSISDBHSA-N 459.546 3.752 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc2c3c(cccc13)CC2 225200546 NMTFLTJLAXXSPA-UHFFFAOYSA-N 480.586 3.539 0 40 JHAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1 225501216 CQOIJDNPDWMBFS-IGKWTDBASA-N 461.591 3.673 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1 225505142 VDWGZRKSSWOQID-SFHVURJKSA-N 482.697 3.899 0 40 JHAB COc1ccc(N2CCC[C@@](C)(C(=O)Nc3ccc(OC4CSC4)cc3)S2(=O)=O)cc1 225952166 ONPXHGYLTCQAIA-QFIPXVFZSA-N 462.593 3.517 0 40 JHAB COc1cccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 225999868 FBWGCMBTCGAPKK-UHFFFAOYSA-N 452.576 3.900 0 40 JHAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc4[nH]c(C(F)(F)F)nc4c3)C2)c2cnccc2n1 257285692 PIIIHVAFLCAHTO-HSZRJFAPSA-N 484.482 3.547 0 40 JHAB COc1cccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)[C@@H](c3ccccc3OC)C2)c1 257321757 WDCNBKYNWWVPCQ-HSZRJFAPSA-N 460.534 3.888 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 260938881 ZILJWQNHQMICQU-RTWAWAEBSA-N 495.645 3.792 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cccc1OC 408532322 NZPNABDESGUSBA-RQZCQDPDSA-N 490.921 3.575 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)c(OC)c1 408574031 HNHFVPUWVJHMMC-UHFFFAOYSA-N 472.519 3.774 0 40 JHAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OCC)cc2)c(Cl)c1 408617876 DWBLBOOCZDBAJT-UHFFFAOYSA-N 468.959 3.613 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408658422 JHOPRRJLTVZVFJ-MMEPBXMFSA-N 484.552 3.882 0 40 JHAB 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(F)cc1 408663267 YISDSNWLSPQMBG-SNHGZMDHSA-N 452.869 3.526 0 40 JHAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ncccc1C 409157054 HQSAVTVDFLHPLO-UHFFFAOYSA-N 496.637 3.859 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c(OC)ccc3ccc(OC)cc23)C1=O 409239907 OEEPSWOHVNVANK-HYARGMPZSA-N 459.502 3.951 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 409261881 DYUFQVJPYSIHPF-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)c1 409331472 DIDKRRFFRMLCNI-UHFFFAOYSA-N 483.384 3.506 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(F)F)c(OC)c3)C2=O)cc1 409356346 MNDLDCZIBCWIDR-YVLHZVERSA-N 464.446 3.980 0 40 JHAB CC(=O)N(c1ccc(F)cc1)c1nc([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cs1 518999723 CKFNPAMVHLDQDN-HXUWFJFHSA-N 493.524 3.975 0 40 JHAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4nn(-c5ccccc5)c5c4CCC5)CC3)cc2NC1=O 589510226 MUKVQJURROKNSU-QGZVFWFLSA-N 484.556 3.816 0 40 JHAB C[C@H]1Cc2cc(C(=O)N3CCO[C@H](c4cccc(OC(F)(F)F)c4)C3)ccc2N1S(C)(=O)=O 622602740 FSLGLSJEWWQNKB-XOBRGWDASA-N 484.496 3.510 0 40 JHAB COc1ccnc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)c1 643571307 FGOFPOGIGSGZTF-LJQANCHMSA-N 451.567 3.623 0 40 JHAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NC[C@H]2CCCO2)c1 891511 OVAYPIWBZLJRCA-JOCHJYFZSA-N 493.629 3.706 0 40 JHAB CC(=O)O[C@H](C(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)s1)c1ccccc1 1366123 ZHQWGHKNMQUWDA-NRFANRHFSA-N 485.587 3.684 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)C(C)C)cc1 2099098 MKWJDKHJBOMBKU-QHCPKHFHSA-N 469.559 3.807 0 40 JHAB biogenic COc1ccc(/C=C2/N=C(SCn3nnc4ccccc4c3=O)N(c3cccc(OC)c3)C2=O)cc1 2661640 NBAUDWIADHJRSM-OEAKJJBVSA-N 499.552 3.943 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 3315009 JAYNGEIEUFZCSB-UHFFFAOYSA-N 472.394 3.784 0 40 JHAB O=C(OCc1ccc(COC(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2c(c1)OCCO2 3333061 YUMDYIWLXJADEE-UHFFFAOYSA-N 462.454 3.943 0 40 JHAB Cc1nc(NC(=O)COC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c(Cl)cc1Cl 3391460 BABPKQCVXLGTSY-KKSFZXQISA-N 498.363 3.908 0 40 JHAB COc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nc3ccc(O)cc3c2=O)cc1OC 3444537 YDSYAUZGBZPTNF-UHFFFAOYSA-N 491.569 3.825 0 40 JHAB COC(=O)c1c(N[C@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)sc2c1CCCC2 3622289 KADOHUBLGHNEQH-OAQYLSRUSA-N 484.496 3.616 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cnc2ccccc2c1 4092103 DEVYNCLFJSDHLT-QFIPXVFZSA-N 487.564 3.660 0 40 JHAB Cc1cc(C)n2cc(CNC(=O)c3cc(S(=O)(=O)N(C)Cc4ccccc4)ccc3Cl)nc2n1 6134390 YUKWTONXLTZLTB-UHFFFAOYSA-N 498.008 3.750 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 6142517 UHSBKUPXEBIWJA-JPEMVQBFSA-N 488.628 3.831 0 40 JHAB biogenic CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 8770963 CVLIQYVEAZYURW-MHZLTWQESA-N 484.581 3.945 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c1 9125031 RUNLEXDRXIHUEP-VBKZILBWSA-N 462.930 3.682 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1S(=O)(=O)N1CCCCC1 9253370 DVVZGHPHFXTKLS-CSKARUKUSA-N 472.592 3.973 0 40 JHAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 9261874 JKJBOWITTNSZMS-UHFFFAOYSA-N 459.959 3.698 0 40 JHAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OC(C)C 9263317 ZFVBNTIIVITBCP-VCHYOVAHSA-N 457.914 3.976 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)cc1 9364725 NKSLRMVTSJDUSD-UHFFFAOYSA-N 460.537 3.547 0 40 JHAB COc1ccc(N(Cc2nc(-c3cccs3)no2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9503360 CMDHKQYYOGLUCZ-UHFFFAOYSA-N 485.543 3.973 0 40 JHAB CCCCn1c(N)c(N(C(=O)Cc2c(Cl)cccc2Cl)C2CCCC2)c(=O)[nH]c1=O 9508346 IWQGIVHNEPMNSZ-UHFFFAOYSA-N 453.370 3.744 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cc(Cl)ccc1Cl 9632552 RVNNBYUCWKWCIO-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)NCCC1=CCCCC1 9662410 UQMQCSQWBZIESF-UHFFFAOYSA-N 497.573 3.705 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)c1 9751147 XKDYMRCDFHXBRV-SFHVURJKSA-N 479.558 3.739 0 40 JHAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)o1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9782782 WXXKTPCFZMQNSU-SCLBCKFNSA-N 466.519 3.827 0 40 JHAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9789001 QIBNTJJXHWWHEU-KRWDZBQOSA-N 475.471 3.827 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)CC1 9884335 HZAMCDATMNLVIR-UHFFFAOYSA-N 497.596 3.720 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(OCCC(C)C)cc1)c1ccccc12 9925744 WTARTXMWBMCISQ-RUZDIDTESA-N 480.590 3.814 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)c2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 9951090 XBYMFYJPSANXNW-UHFFFAOYSA-N 462.525 3.844 0 40 JHAB CCOC(=O)[C@@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccsc23)C1 9969980 WBKUZKJLUNXQLR-MRXNPFEDSA-N 499.618 3.568 0 40 JHAB C[C@@H]1CN(C(=O)Cn2cc(SCC(=O)N3CCc4ccccc43)c3ccccc32)C[C@@H](C)O1 10458277 XMYLQASGJNPAIE-RTBURBONSA-N 463.603 3.959 0 40 JHAB CCN(c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1)S(=O)(=O)c1ccc(SC)cc1 10542191 MDAWDMGENGOHTG-UHFFFAOYSA-N 476.620 3.649 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1ccncc1 10612176 GZZCSSXGQDHBMS-UHFFFAOYSA-N 453.446 3.616 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc21 12180632 IDSQZBLSTAJAAJ-UHFFFAOYSA-N 458.989 3.642 0 40 JHAB O=C(Cc1ccc2c(c1)CCCC2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 12568231 JPOQQIMWDKINNN-UHFFFAOYSA-N 497.661 3.758 0 40 JHAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCCN4CCOCC4)nnc23)cc1 12606806 QWFXCBNGIDCNAC-GOSISDBHSA-N 463.607 3.971 0 40 JHAB Cc1oc(=S)n(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c1C 12810832 VWUMGFIBTLMWGZ-UHFFFAOYSA-N 480.837 3.807 0 40 JHAB NC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc2c(c1)OCCO2)c1cccc(Oc2ccccc2)c1 13059299 ICRYADWTZODQGO-NRFANRHFSA-N 476.485 3.776 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1 13059336 XZMBJOSRBHHWCT-LJQANCHMSA-N 457.317 3.937 0 40 JHAB CCCCn1c(=O)n(Cc2cn3cc(Cl)ccc3n2)c(=O)c2c1ncn2Cc1ccccc1 13069609 MGNVWPUUPHOMIV-UHFFFAOYSA-N 462.941 3.558 0 40 JHAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13116901 VBJCWEQSFFEJCL-UHFFFAOYSA-N 495.989 3.780 0 40 JHAB COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1Cl 13127885 FADIJVQXQYPRHK-UHFFFAOYSA-N 452.838 3.554 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 13370259 DGXLAVJUXUYBHE-QRYOHXEKSA-N 458.609 3.833 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@@H]1c1ccc(OC)cc1 13575408 DZNRTQZTBOOCGN-HXUWFJFHSA-N 458.474 3.867 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 15957569 ZZJFQBONDSFONH-MVPDCNEZSA-N 471.601 3.935 0 40 JHAB biogenic O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O)C(=O)Nc1ccc(Br)cc1 16958152 PNKISBTXXXXQFZ-UHFFFAOYSA-N 490.313 3.667 0 40 JHAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cc1ccc(OCc2c(C)noc2C)cc1 18072168 XARFWEJGPGOWNN-UHFFFAOYSA-N 453.514 3.717 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1C 20007514 OPSZSFJWDRSGNB-NRFANRHFSA-N 456.539 3.979 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCSCc2cccc(Cl)c2)S(=O)(=O)N(C)C)c1 20244673 DLQKMOYBKUDQEZ-UHFFFAOYSA-N 470.060 3.619 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(OC)c1OC 20450399 JIIRQQMWGDGGGM-RIYZIHGNSA-N 469.519 3.560 0 40 JHAB C[C@@H](OCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1 22185968 GVCFDVGQHSMKRJ-HXUWFJFHSA-N 470.635 3.860 0 40 JHAB CN(Cc1cccc(F)c1)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 22659611 DFZMLHGJLZFHEN-UHFFFAOYSA-N 474.485 3.581 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CCc3nc(N)c4c5c(sc4n3)C[C@H](C)CC5)CC2)c1C 22801037 RYQFPVRXKXHVSX-QGZVFWFLSA-N 492.693 3.814 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22927130 DATJBACZDAEXPZ-LJQANCHMSA-N 476.543 3.687 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccccc1 23546853 BPXUMAZSXYSUPM-QFIPXVFZSA-N 455.555 3.529 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)N1CCN(Cc2ccncc2)CC1 23983754 GMSRGSRTZQRSIZ-UHFFFAOYSA-N 488.592 3.905 0 40 JHAB COc1ccc([C@H](NC(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)C(C)C)cc1 24991946 MMXFQCFQNNBEAB-XMMPIXPASA-N 495.649 3.777 0 40 JHAB COc1ccc(-c2noc(CN3CCN(C(=O)CCC(=O)c4cc(C)sc4C)CC3)n2)cc1 25010573 FFUOXCUXRWJGKW-UHFFFAOYSA-N 468.579 3.731 0 40 JHAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2cccc(CN3C(=O)CNC3=O)c2)cs1 25799284 JGVHIPALCOIFQF-UHFFFAOYSA-N 498.948 3.890 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN(C)CC(=O)Nc2c(C)cc(C)cc2C)c1 26860122 QFFSHCMXQGRXFF-QFIPXVFZSA-N 453.583 3.863 0 40 JHAB Cc1cc(CN2CCN(C[C@H](O)COC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)on1 32491246 WAPXLFORRSISIP-QHCPKHFHSA-N 457.521 3.546 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)cc1Cl 32615582 ZJGWFNNPHVDHPA-UHFFFAOYSA-N 495.992 3.957 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640088 MZFQISLXFYZNJV-UXHICEINSA-N 457.621 3.634 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 32722357 DFXZESTZHATNIR-UHFFFAOYSA-N 474.355 3.922 0 40 JHAB O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(-c2nc3ccccc3s2)o1 32803149 KKNVWFHOMGZAGL-UHFFFAOYSA-N 490.994 3.987 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1sc2cc(F)ccc2c1Cl 33675657 MNKRWGWPPNPMIR-UHFFFAOYSA-N 470.931 3.673 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CC(c1ccccc1)c1ccccc1 35379989 FOVFIWAWHFIJFF-UHFFFAOYSA-N 493.629 3.792 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1 35387808 KKKJPSLJDXVYEL-UHFFFAOYSA-N 454.548 3.624 0 40 JHAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(Cc3ccncc3)CC2)cc1OC 36866400 AKBXICBPJGGMJA-UHFFFAOYSA-N 483.572 3.910 0 40 JHAB COc1ccc(-c2nnc3sc(NC(=O)c4ccc(Br)cc4)nn23)cc1OC 41076489 LNPBOHFIGOQKPZ-UHFFFAOYSA-N 460.313 3.885 0 40 JHAB COc1cc(CNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)ccc1OC(C)C 44900507 KKOZBPVQTRZREJ-UHFFFAOYSA-N 460.596 3.728 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCc1ccccc1Cl 67291469 KTYJSGYAXHPVBF-UHFFFAOYSA-N 472.973 3.942 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)c1 67673549 GORJZSFSOYQKMM-UHFFFAOYSA-N 483.977 3.642 0 40 JHAB Nc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)ncc1S(=O)(=O)c1ccccc1 71771849 CJQLMNXYBYGCSG-UHFFFAOYSA-N 485.613 3.803 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(/C=C/c2ccccc2)CC1 98087171 PEEGCKYOYLKCME-HJSOSKBTSA-N 488.053 3.697 0 40 JHAB C[C@@]1(C(=O)c2ccc(F)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)N1CCOCC1 100174935 LYWLWWPRLMOEMM-ICTDUYRTSA-N 459.473 3.730 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(C)cc2)cc1OC 100183229 SSXGTUGCBJLGQX-DBXWQHBBSA-N 458.580 3.512 0 40 JHAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(C)ccc21 100873261 QYNUPNOFBOMHTL-VHXPQNKSSA-N 473.620 3.573 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1O 102765550 PEZJQVAGNLQVMR-CQOQZXRMSA-N 460.486 3.769 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Br)cc4)[C@@H](c4cccnc4)[C@H]3C2=O)cc1 102864350 FFBHEJYHCCZFAR-QHAWAJNXSA-N 480.318 3.904 0 40 JHAB COc1ccc(C(=O)OCC(=O)Nc2nccs2)cc1NC(=O)c1sc2nc(C)ccc2c1N 215695357 XXZFDQUDWNFSSK-UHFFFAOYSA-N 497.558 3.700 0 40 JHAB COc1ccc(OC)c(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)c1 217557694 LKICVQOKNMYJIT-PWMMNBPBSA-N 459.930 3.894 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 222709352 INOZFKQUXVENRH-UHFFFAOYSA-N 466.559 3.879 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223199478 BOHNJEQYHLYRMD-XMMPIXPASA-N 497.592 3.574 0 40 JHAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 223567029 PWUZAIHFNQGEHH-UHFFFAOYSA-N 498.576 3.930 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1C(=O)N1CCCCC1 223605286 NVXFKPPEIJCXTA-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)cc1 223922389 YDWXSXURVSFLMI-UHFFFAOYSA-N 468.575 3.946 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224385633 SFJGAAHRSRUIQK-QFIPXVFZSA-N 491.629 3.659 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccccc1CN1CCCC1=O)S(C)(=O)=O 224708128 IXWPBDMJUBSVOD-UHFFFAOYSA-N 492.041 3.633 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1-n1cnnc1 224862939 JSYITSOWZIYZNS-NHCUHLMSSA-N 465.970 3.939 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225113110 SASOZSKEHMNZIU-JOCHJYFZSA-N 494.057 3.748 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225697001 PLMPEKXVJLJDAN-OAQYLSRUSA-N 491.053 3.746 0 40 JHAB CCOC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245229988 JIXWTDPBVVIZQY-PABYOWBDSA-N 458.605 3.562 0 40 JHAB Cc1ncncc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257251530 JRCWOSSFGKSXRY-AVRDEDQJSA-N 456.974 3.751 0 40 JHAB COC(=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 257349650 PVOZZAQMWMLSIJ-QIGTZVNDSA-N 464.599 3.653 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260779591 ZPOVYEYFSKOKDD-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408649189 ZJSCKTVHCCKNGA-VRAFFPSXSA-N 490.943 3.918 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 408655934 DNLBBIJCZARVOT-CYELZPNWSA-N 494.975 3.773 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1 408660021 KMZPOCLIGIASQZ-YTJPUZGESA-N 462.502 3.582 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408661078 LZBKFPUFGZJZSJ-IZORYLLQSA-N 472.541 3.918 0 40 JHAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 409382563 OYPZFUSJQGCTKK-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB CCCn1ccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)n1 643564976 AGRQHTHUDFQTGC-UHFFFAOYSA-N 452.599 3.827 0 40 JHAB O=C1c2ccccc2C(=O)N1C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)cc1 813262 IJQGIAMIUDWVNU-QFIPXVFZSA-N 466.946 3.924 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 914100 NAPDSOOQQPOOQI-UHFFFAOYSA-N 491.569 3.648 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1 2975437 IRGSPPYVEVJNHJ-UHFFFAOYSA-N 498.564 3.916 0 40 JHAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CSC3)c1C 3008373 SEUHMRUWCKFDEC-UHFFFAOYSA-N 456.593 3.739 0 40 JHAB COCCN(CCOC)C(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 3196216 SGFVKRSEJLJBPZ-UHFFFAOYSA-N 494.919 3.895 0 40 JHAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)O[C@@H](C(=O)c1ccccc1)c1ccccc1 3273464 XNXCPGANCURSPJ-NCJIYNIUSA-N 491.565 3.888 0 40 JHAB CCc1ccc(NC(=O)[C@H](C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 3274649 KJMPKXORBNEDIY-AWEZNQCLSA-N 453.564 3.929 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 3285728 YQDVLLKWGSCEND-QGZVFWFLSA-N 459.568 3.564 0 40 JHAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(I)cc2)c1OC 3289390 HEDVTURLSXATCU-IZZDOVSWSA-N 467.259 3.504 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N1CCN(c2ccccc2F)CC1 3319016 MXOLITOCPHJSFD-UHFFFAOYSA-N 479.577 3.930 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1 3409853 ZNCAHASUIOEDBI-UHFFFAOYSA-N 487.803 3.566 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N(C)Cc4ccccc4)cc3C2=O)cc1 3471427 MFZLBLJKSCIVPS-UHFFFAOYSA-N 472.497 3.701 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4ccc(F)cc4)C2)C3)cc1 8300367 RSWNLUXJUTXSSW-RBUKOAKNSA-N 490.535 3.828 0 40 JHAB biogenic,in-vitro CCCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8612215 VGYFEELGBZWHEO-IBGZPJMESA-N 469.559 3.720 0 40 JHAB COc1ccc([C@@H](C)Nc2nc(CN3CCOCC3)nc3sc(C(=O)O)c(C)c23)cc1F 8718259 DPPOFGSXHSIJLV-CYBMUJFWSA-N 460.531 3.851 0 40 JHAB Cc1cc(C)n(CCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)n1 9116199 MVSCYRNXSBEEDX-UHFFFAOYSA-N 452.989 3.836 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2cc(=O)n3cc(Br)ccc3n2)C1=O 9127554 UVCLLNVUGYDJGC-QHCPKHFHSA-N 477.318 3.577 0 40 JHAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302887 BNZFKWIUORZEMX-UHFFFAOYSA-N 456.597 3.733 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1ccc2c(c1)OCCCO2 9367407 NWVSLCSQBBBMBY-UHFFFAOYSA-N 456.495 3.969 0 40 JHAB Cc1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)c(F)c2)c1 9373401 YSLXIBRFPFZCFJ-UHFFFAOYSA-N 481.498 3.582 0 40 JHAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccccc1Cl 9390750 CTEGGMZHNARWSQ-CQSZACIVSA-N 474.970 3.903 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cnc2ccccc21)c1ccc(Cl)cc1 9403783 LRNTVXLJPWHWEN-UHFFFAOYSA-N 496.976 3.952 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(CN2CCCC2=O)cc1 9463518 DCJLAPJUEOQXQH-UHFFFAOYSA-N 455.580 3.626 0 40 JHAB COc1ccc([C@H](NC(=O)Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(c2)OCO3)cc1 9601390 ACUPYGJIAFIVIR-VWLOTQADSA-N 457.486 3.944 0 40 JHAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cs2)cc1S(=O)(=O)N1CCOCC1 9632062 MGPSYISOJLQPGW-UHFFFAOYSA-N 489.644 3.870 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccc(F)cc2)s1 9645154 FSNXEYFJTJJWQY-UHFFFAOYSA-N 460.552 3.505 0 40 JHAB Cc1cc(N2CCN(Cc3nc4scc(-c5ccco5)c4c(=O)[nH]3)CC2)nc(C(C)C)n1 9783365 ZQSKNMUBRNMDJR-UHFFFAOYSA-N 450.568 3.789 0 40 JHAB O=C(CSc1nnnn1-c1cccc(F)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9789165 CMWUHXVTHKWDSX-CQSZACIVSA-N 454.556 3.909 0 40 JHAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)cc1 9856928 HGPXOQLNWFLWPG-UHFFFAOYSA-N 480.517 3.929 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2F)cc1 9972502 QFDKPGVHPARFRR-YADHBBJMSA-N 479.460 3.917 0 40 JHAB C#CCOc1c(CC=C)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC 9973041 DLFZHURQIUEQIG-PGMHBOJBSA-N 468.575 3.875 0 40 JHAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CC[C@@H](C)C2 12064239 JGSZPJNUEMQGON-OAHLLOKOSA-N 475.636 3.659 0 40 JHAB Cc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 12597505 RTAFHSGAMQRGPA-UHFFFAOYSA-N 469.651 3.841 0 40 JHAB CC(C)n1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc21 12627587 OWJRJTARVQHMAR-UHFFFAOYSA-N 494.589 3.521 0 40 JHAB COc1ccc2cc([C@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2c1 12767827 GAZVCMHBELUAKP-SFHVURJKSA-N 468.575 3.920 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C 12859432 JRONELQXFQLBSW-IBGZPJMESA-N 488.518 3.714 0 40 JHAB CCCOc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1 12917946 YSFKTWZYODXNHV-UHFFFAOYSA-N 466.607 3.610 0 40 JHAB COCCN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 12981961 NOYKKPBRDSJJOQ-UHFFFAOYSA-N 496.585 3.938 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1 13031846 FIIFWKKBYHIRJZ-RTBURBONSA-N 461.603 3.523 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCC[C@@H](C)C3)nnc12 13085760 IOSXTUYNLQGPEN-QYZOEREBSA-N 482.654 3.824 0 40 JHAB CC(C)(C)c1csc(NC(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)n1 13086565 AKYPFFABVYXYQU-UHFFFAOYSA-N 456.553 3.549 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc12 13499201 CZVLWANUIYSWQW-VWLOTQADSA-N 492.599 3.901 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)c1 13507914 DVFZTXZWPBOPDQ-RUZDIDTESA-N 490.560 3.636 0 40 JHAB Cc1nn(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)c(C)c1S(=O)(=O)N1CCc2ccccc21 14183802 CMRZOUQQFNPFCD-JOCHJYFZSA-N 496.633 3.732 0 40 JHAB O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCC(c2nc3ccccc3o2)CC1 14249193 HATNDWDFYVKFLC-UHFFFAOYSA-N 466.497 3.840 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 14257346 APCVOPRHICHWHG-FGGAIWKESA-N 480.611 3.529 0 40 JHAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 14291811 KSJDRMORIFHXNP-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3CCC[C@H](C)C3)nc2c1 15221480 YWSSFAALFVOCOW-HNNXBMFYSA-N 475.592 3.988 0 40 JHAB CCc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 16690090 XPZBEQCREOTUIF-HNNXBMFYSA-N 454.383 3.652 0 40 JHAB C[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)NC(=O)NC1CCCC1 16792854 HBGHOBLFBYOKIO-OAHLLOKOSA-N 487.553 3.870 0 40 JHAB O=c1cc(CSc2nnc([C@@H]3COc4ccccc4O3)o2)nc2ccc(Br)cn12 17658138 UQRQNVMJUMQYNN-HNNXBMFYSA-N 473.308 3.645 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1 18244793 JGIHADUNNNALOB-OFAXGOBFSA-N 460.530 3.942 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2cccnc2Nc2ccccc2OC)c1 18250703 ODQUSGKPRRWNKS-MRXNPFEDSA-N 465.506 3.885 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19563801 CDKNRLSPHXMDJA-VWLOTQADSA-N 485.592 3.550 0 40 JHAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 19931332 PLSLIMIVUVVVOY-XMMPIXPASA-N 466.603 3.826 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1OC 20017591 AXPREAYOXALKJC-UHFFFAOYSA-N 490.622 3.553 0 40 JHAB COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)C)cc3)ccc2s1 20023636 ZAEVXTKWMWWCIY-UHFFFAOYSA-N 460.577 3.946 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 20454432 MWHYOGPEBNEUHG-UHFFFAOYSA-N 488.587 3.833 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 21192534 HUXXRQFPLQKCAD-UHFFFAOYSA-N 495.601 3.674 0 40 JHAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)NC1CCN(Cc2ccccc2)CC1 21882504 CEGYLAWBOXPJOT-UHFFFAOYSA-N 464.635 3.967 0 40 JHAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(-c2ccc(Br)cc2)o1 22197186 VPCSURVQQFVBLN-UHFFFAOYSA-N 460.328 3.580 0 40 JHAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609784 RMWMKTCYMPXVBG-UHFFFAOYSA-N 464.628 3.726 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)Cc2csc(-c3ccsc3)n2)s1 26148474 RQTFIUDXZIWWJO-UHFFFAOYSA-N 455.652 3.823 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)c1C 26882187 WVAPDDGPVALLJI-UHFFFAOYSA-N 484.398 3.872 0 40 JHAB Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNS(=O)(=O)c1ccc2c(c1)OCCO2 27530709 UTATWPBHBTYZLA-UHFFFAOYSA-N 472.897 3.936 0 40 JHAB COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=NNN32)ccc1OCc1ccc(Cl)cc1Cl 27563784 YZYCEFQFQRESBY-SFHVURJKSA-N 461.309 3.938 0 40 JHAB COc1ccc([C@H](NC(=O)CN(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(C)C)cc1 28968677 NEXNOWMUFCAYOX-JOCHJYFZSA-N 467.488 3.978 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 31703830 KFHMAPUXRARVOF-UHFFFAOYSA-N 458.624 3.721 0 40 JHAB Cc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C)cc1I 32127648 QARNMYYIRZOEKT-UHFFFAOYSA-N 454.289 3.764 0 40 JHAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 32903356 SQSQCYKABDNGCU-UHFFFAOYSA-N 480.512 3.630 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H]4CCCN4c4ccccc43)CC2)cc1 32915535 HICRXNLHIHZWMC-HXUWFJFHSA-N 469.607 3.502 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccccc4)c(OC)c3)C2=O)o1 34838991 XJNSGYKCGDOSMP-ODLFYWEKSA-N 492.484 3.755 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Nc3ccc4c(c3)N(C(=O)c3cccs3)CC4)CC2=O)c1 38677984 ATTAUUVYBCFZEP-QGZVFWFLSA-N 461.543 3.951 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2cc(Br)ccc2OC)c1 57312791 DFEDZODFOGUQIO-WEVVVXLNSA-N 488.382 3.648 0 40 JHAB CN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)C(c1ccccc1)c1ccccc1 58178435 NYSPLSLMRJLJHV-DEOSSOPVSA-N 466.541 3.879 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC)cc1 59246210 FMPYEFQSIGXAEF-RTWFUWSXSA-N 486.549 3.537 0 40 JHAB COc1ccc(N(CCC(=O)N(Cc2nccn2C)C2CC2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 70006039 RIDDWBTYDZPOPL-UHFFFAOYSA-N 496.633 3.822 0 40 JHAB Cc1ccc(S(=O)(=O)C2(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)CCCC2)cc1C 70038805 KGBAUTSIRRPNAC-DEOSSOPVSA-N 488.625 3.719 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(NNC(=O)/C=C\c2cccs2)c([N+](=O)[O-])c1 96646056 FGLONGHIMHSEDZ-FLIBITNWSA-N 474.520 3.622 0 40 JHAB COc1cc(Br)c(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1OC 97998222 ZFGCDNCGIIXCJM-LICLKQGHSA-N 471.307 3.938 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 108000655 JLGSKPJFSWBYNE-UHFFFAOYSA-N 468.531 3.990 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccccc1 111465115 HVUPLICLERAIEH-OFVJEAJMSA-N 470.550 3.837 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 113626851 JGRMHWRXZBWXNM-HDICACEKSA-N 450.516 3.660 0 40 JHAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 139110304 DSFIOXDAMVKNDR-UHFFFAOYSA-N 470.522 3.799 0 40 JHAB COc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC 216288090 BPRIAXLIXJXPHU-UHFFFAOYSA-N 472.538 3.739 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OCC)c2ccccc2)cc1 216437384 YBJFPPWGRFITPD-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Br)c(Cl)c1 223212221 WENPDGGCXNMLLC-LLVKDONJSA-N 461.765 3.904 0 40 JHAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 223227698 DASVUKXPRNPDCF-OAHLLOKOSA-N 452.598 3.757 0 40 JHAB COc1cccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1 224325832 ONULPILMSAKUGV-UHFFFAOYSA-N 478.636 3.647 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)NCCc1ccc(Cl)cc1)CN2S(=O)(=O)c1ccccc1 224494622 MRWJCUPJBVSUGG-QHCPKHFHSA-N 470.978 3.964 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225262684 NHACPDSLBPERAN-JOCHJYFZSA-N 491.629 3.542 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)ccc1Cl 225508959 ZKDYDLMGPSNXSV-HNNXBMFYSA-N 450.944 3.556 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1 408585203 XPCJBTAEPWRDBM-UHFFFAOYSA-N 462.568 3.738 0 40 JHAB CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408663195 MAGMQZCWYLOBMH-UHFFFAOYSA-N 491.338 3.915 0 40 JHAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)c1 409354622 AGQLFTRVHPPPNJ-OVCLIPMQSA-N 452.410 3.796 0 40 JHAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(OCC(N)=O)c1)c1cn(CCC(C)C)c3cccc(c13)N2 604404998 OAXUVAPKGXDKRG-VWLOTQADSA-N 486.572 3.752 0 40 JHAB biogenic CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccccc3C)CCO2)C1=O 643555740 BCFOFOUEXHQOND-MHZLTWQESA-N 450.579 3.860 0 40 JHAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N3CCN(CCO)CC3)ccc21 643575329 HSEDLOCSJIOHGU-UHFFFAOYSA-N 486.701 3.602 0 40 JHAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 902331 VWGNUIIBIDDOPI-UHFFFAOYSA-N 472.592 3.869 0 40 JHAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)s1 1781110 IHPDGCWWQBYDRD-UHFFFAOYSA-N 473.399 3.978 0 40 JHAB COc1ccc(-c2oc3ncn(CCN4CCOCC4)c(=N)c3c2-c2ccc(OC)cc2)cc1 2342924 WGUNEXACBFLUET-UHFFFAOYSA-N 460.534 3.792 0 40 JHAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)s1 2496878 JLODKBFWCXCLJO-UHFFFAOYSA-N 481.625 3.714 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 2652988 JSVYPLANGCTBBJ-UHFFFAOYSA-N 462.527 3.995 0 40 JHAB COc1ccc(CCNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1OC 2688096 IGTRUMZLOMVXIV-UHFFFAOYSA-N 489.557 3.782 0 40 JHAB CN(NS(=O)(=O)c1ccc(Br)cc1)c1nc(C(F)(F)F)nc2ccccc12 3104628 GDTPYQIISIAIND-UHFFFAOYSA-N 461.263 3.741 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)sc2c1CCCC2 3256108 YJDZQINRZBYLTF-UHFFFAOYSA-N 455.536 3.644 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 3319235 VERQJFWOCPYXMQ-UHFFFAOYSA-N 472.607 3.901 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(Br)cc1Br 3368154 KVJMZJPMOFLKQC-IBGZPJMESA-N 493.155 3.544 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2[nH]1 6016730 CCPBIEQJPWVGSP-NRFANRHFSA-N 472.636 3.962 0 40 JHAB COc1ccc([C@@H]2[C@@H](C(=O)OCC(=O)NC(C)(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC 8687338 QSGBUTLVYIZKDF-NBGIEHNGSA-N 482.577 3.954 0 40 JHAB CCOC(=O)[C@H]1[C@@H](c2cn(Cc3ccccc3)c3ccccc23)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 8695416 LTAHXIJYWLUUQV-CDILPITASA-N 477.557 3.856 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(c2ccccc2)c2nc(C)cs2)cc1 8825556 GTKZJETZQDVUDU-FQEVSTJZSA-N 457.577 3.978 0 40 JHAB O=C(NCCCn1ccnc1)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 8839857 FALFOAXBWWDMOD-UHFFFAOYSA-N 451.477 3.805 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 8861524 HRNWJFXONNZUTI-SFHVURJKSA-N 485.635 3.772 0 40 JHAB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)cc1 9158201 MTVFUZJFCPGPGP-IBGZPJMESA-N 489.372 3.701 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc2c(c1)OCCO2)c1ccc(F)cc1 9252850 OSZXQYAQKISNHH-DEOSSOPVSA-N 487.531 3.778 0 40 JHAB COC(=O)c1cc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc(C(=O)OC)c1 9315407 CTSKLTSCWZAUPH-UHFFFAOYSA-N 452.463 3.625 0 40 JHAB CCn1cc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c(=O)c2ccc(C)nc21 9319652 ZWKRPRRPYPAGFM-UHFFFAOYSA-N 492.557 3.787 0 40 JHAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc12 9367430 CPECAXLBMNVAQD-UHFFFAOYSA-N 470.580 3.905 0 40 JHAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)cnc32)cc1C 9416531 JKYRHHFOCOPHLW-UHFFFAOYSA-N 452.312 3.600 0 40 JHAB COc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1 9447708 SSICTDWIDKNEHZ-KKSFZXQISA-N 453.539 3.500 0 40 JHAB O=C(OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1)c1n[nH]c(=O)c2ccccc12 9467399 SMUWPHQILGGKNL-LJQANCHMSA-N 482.452 3.797 0 40 JHAB CCOC(=O)c1sc2nc([C@@H](C)Sc3nnc4[nH]c5ccccc5n34)[nH]c(=O)c2c1C 9467516 PSIUPMWLACDRCI-SNVBAGLBSA-N 454.537 3.847 0 40 JHAB COc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1 9468833 IUAMYOLXOMOOGV-UHFFFAOYSA-N 469.519 3.715 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1OC 9663887 OUJAXCUJPXFXHQ-UHFFFAOYSA-N 478.501 3.722 0 40 JHAB CCC(=O)N(c1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)s1)C1CC1 9831869 LHYXNKYRMHQHHZ-UHFFFAOYSA-N 473.624 3.847 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9883018 KHXOMYIPNBZMGV-IBGZPJMESA-N 490.581 3.568 0 40 JHAB O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)Nc1ccc(Oc2ccccc2)cc1 9907291 TYGUTVREPGVMMZ-UHFFFAOYSA-N 463.509 3.922 0 40 JHAB CCOc1ccc(NC(=O)CSC(Nc2ccc(CC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973935 HFCSKHLTPSTXMV-UHFFFAOYSA-N 496.589 3.694 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccccc2F)cc1 10111153 FWZQKQDFJNTPFF-UHFFFAOYSA-N 461.603 3.712 0 40 JHAB O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 10454848 UJSVFNOZWFIFJD-UHFFFAOYSA-N 472.589 3.575 0 40 JHAB COc1ccc(-c2nc(C)c(C(=O)O[C@H](C(=O)N3CCOCC3)c3ccccc3)s2)cc1OC 10695370 YPPIEGNCHMCLSI-NRFANRHFSA-N 482.558 3.893 0 40 JHAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCC(CCc2ccccc2)CC1 11228809 FQPRCGIMUONGND-UHFFFAOYSA-N 465.619 3.719 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c1 12274565 LVUWNJZNNPZVQZ-QFIPXVFZSA-N 459.454 3.966 0 40 JHAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12486961 SQCUZCWPWNZKON-QHCPKHFHSA-N 477.542 3.750 0 40 JHAB CN(Cc1ccccc1N1CCOCC1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 12515434 YGAIMVDTMSUPOK-NTCAYCPXSA-N 497.661 3.760 0 40 JHAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12643462 RJKMHHFXMDOMOW-HNNXBMFYSA-N 495.584 3.681 0 40 JHAB COc1ccc([C@H](NCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c2ccccc2)cc1 12771180 IRGHQJJHKQQCRZ-JYFHCDHNSA-N 464.587 3.595 0 40 JHAB COc1ccc(Br)cc1-c1nc(CN2C(=O)c3ccccc3S2(=O)=O)cs1 12791027 FWJBQZABBNRHOP-UHFFFAOYSA-N 465.350 3.926 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)N(CC)c3ccccc3)c2)C1 13001321 UXJBSXXQJUMHHC-FQEVSTJZSA-N 458.580 3.626 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498665 PVPWEAABKNLCJQ-RUZDIDTESA-N 490.608 3.878 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCc5ccccc5C4)cc3)CC2)cc1 13613430 JLDAPZLROLWKON-UHFFFAOYSA-N 489.641 3.700 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2nc(C)cs2)cn3C2CC2)CC1 13693586 GMAILHZFCQWYRF-UHFFFAOYSA-N 455.559 3.635 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 13956613 OOSRWOPAXFLFQY-UHFFFAOYSA-N 463.485 3.936 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 14190125 RBHZYQWOEGSZKI-LADGPHEKSA-N 470.013 3.690 0 40 JHAB Cc1ccc(C(=O)NNC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 15517043 WDCJCECOADSOIC-UHFFFAOYSA-N 472.476 3.605 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nnc12 16816421 JDVLFNJIQLOCDB-HNNXBMFYSA-N 475.574 3.727 0 40 JHAB CCOc1ccc(NC(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 17307966 FPHWIBOZBUWKTF-NRFANRHFSA-N 458.518 3.969 0 40 JHAB O=c1cc(CSc2nnc([C@H]3COc4ccccc4O3)o2)nc2ccc(Br)cn12 17658140 UQRQNVMJUMQYNN-OAHLLOKOSA-N 473.308 3.645 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)C1 18111037 CWWSMMSUKKQPAR-QGZVFWFLSA-N 482.071 3.780 0 40 JHAB O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20036741 RCNZRBLXAWEJTD-UHFFFAOYSA-N 452.532 3.714 0 40 JHAB C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466905 ZKYAONUDHXYWAA-RAMVYFITSA-N 456.627 3.632 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1 21523908 JGDFMYIIPCOQNT-UHFFFAOYSA-N 475.570 3.624 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3cc(-c4ccco4)nc4onc(C)c34)CC2)cc1 22231358 MRKVAMGUPAZWST-UHFFFAOYSA-N 462.506 3.637 0 40 JHAB CCN1CCN([C@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1 22457533 NTRYPVBJLOOOHU-BEFAXECRSA-N 472.474 3.556 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1OC 22539610 XDACTWVEBDXVIR-HTAPYJJXSA-N 486.565 3.610 0 40 JHAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)c2ccccc2Br)cc1 23055269 WZPKOWNZZWRZFX-OAHLLOKOSA-N 469.401 3.736 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 24571576 HOYLQBHMULPESX-UHFFFAOYSA-N 461.975 3.820 0 40 JHAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)n1 24766031 XQEGQPIGBFUFDX-UHFFFAOYSA-N 458.643 3.567 0 40 JHAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc3ccccc3c2)c(=O)c2c1ncn2C1CCCC1 25052026 HZVYELSZXGNNCN-JOCHJYFZSA-N 476.577 3.868 0 40 JHAB Cc1ccc(CS(=O)(=O)c2nnc(NC(=O)COc3ccc(Br)cc3)s2)cc1 27664391 QSNDLLCBNNMJDJ-UHFFFAOYSA-N 482.381 3.600 0 40 JHAB O=C(Nc1cccc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1)c1ccc(F)cc1 30842530 BLBMKXXAFKJATI-UHFFFAOYSA-N 453.495 3.870 0 40 JHAB Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32640096 UDBLOKLDANUOEQ-ZWKOTPCHSA-N 464.012 3.670 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCc3nc4ccccc4c(=O)n3Cc3ccco3)CC2=O)cc1F 32903542 DTSDEXQRVNECQR-KRWDZBQOSA-N 475.476 3.582 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 33478156 ATCXKFLWGCEWNP-UHFFFAOYSA-N 452.960 3.977 0 40 JHAB Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 36360540 SCODVLPBNKOHCO-VWLOTQADSA-N 487.560 3.969 0 40 JHAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(CC(=O)NCc3ccco3)c12 39556840 DWRZZVYEJYQCPK-NDENLUEZSA-N 450.564 3.533 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)cc1 40017124 AWFJXPDAFOBTRJ-DEOSSOPVSA-N 465.575 3.723 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)n2)c1 40023431 KHGUYAJUSKAMEO-HXUWFJFHSA-N 464.547 3.995 0 40 JHAB Cc1ccc([C@@H](CNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)N2CCOCC2)cc1 40156861 SBVFCJRRYGVMBX-OAQYLSRUSA-N 454.958 3.821 0 40 JHAB CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399270 QJHDPOWUHNSTSV-INIZCTEOSA-N 453.886 3.630 0 40 JHAB Cc1cccc(CSCCNC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 44786509 MOIBHJQWAOPSBF-HXUWFJFHSA-N 469.028 3.615 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1Cl 44885800 HYZYCSAFSYJZQH-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@@H]3CCc4ccccc43)c2=O)cc1C 57427094 BZYMGQFZTHFWFG-OAQYLSRUSA-N 459.571 3.694 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)cc2c1 57643446 HISKVPXCYNPCPM-UHFFFAOYSA-N 476.562 3.819 0 40 JHAB CCOC(=O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccc2ccccc12 62572178 RHDRCTIDAFIWQX-RUZDIDTESA-N 494.613 3.970 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 64986341 MOBYYJLRJZDEHO-MHECFPHRSA-N 466.559 3.837 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1ccc(F)cc1F 67219502 NCWYKOAATBZTRM-UHFFFAOYSA-N 471.441 3.776 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1OC 71326931 JBCGLCIMXAVBQE-UHFFFAOYSA-N 499.523 3.808 0 40 JHAB COc1cccc(N2CCN(c3c(C(=O)N4CCSCC4)cnc4ccc(F)cc34)CC2)c1 72328418 UZGOXJVZVICRKN-UHFFFAOYSA-N 466.582 3.898 0 40 JHAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 95117109 BTDYLWTWEXETMR-NRFANRHFSA-N 476.501 3.558 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCN1C(=O)[C@H]3CCCC[C@H]3C1=O)CC2 95947656 XOSNVWHDJXXTFT-YZIHRLCOSA-N 476.573 3.743 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)C[C@@H](N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)C2=O)cc1 101558578 ILOWQNVJGYIIMJ-OAQYLSRUSA-N 487.434 3.682 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)cc1 107855957 ANUMSYPJNMNQMB-UHFFFAOYSA-N 454.548 3.890 0 40 JHAB O=C(O)c1ccc2c([C@@H](C(=O)O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cn(Cc3ccccc3)c2c1 217546680 IIVBCPOIAKZRNP-NUANOYTQSA-N 497.551 3.795 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 222633832 WJILGIDGRUCVHJ-UHFFFAOYSA-N 491.013 3.572 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222966096 PDHKQHJIRDNNLG-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223166055 GDMMEXVJVPVTPT-QFIPXVFZSA-N 494.057 3.783 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)NCCSC2CCCCC2)s1)c1ccc(Cl)cc1 223310704 CDIOFWBHBXBUDD-UHFFFAOYSA-N 461.034 3.788 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(-c2ccccc2)s1 223380422 VRXGNDXBBATTKJ-UHFFFAOYSA-N 458.565 3.641 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1OC 223455874 PLFAWYAPNVAYSX-LBPRGKRZSA-N 496.998 3.669 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1cccc2ccccc12 223574175 VRHKIHBNZFGONH-JOCHJYFZSA-N 456.564 3.588 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)c2)CC1 223854577 DWNRLCWNDCKCHQ-MRXNPFEDSA-N 499.054 3.655 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 224600737 IWLPZYJDIYPCTG-UHFFFAOYSA-N 493.998 3.773 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224714216 NGIRTPRWDCKDJB-QFIPXVFZSA-N 494.057 3.686 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)c(OC)c1 224798987 PBRBMPGYGQSNJR-XZOQPEGZSA-N 475.578 3.597 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3F)S(C)(=O)=O)cc2)c1 224814313 QONQWPKZXQKNTM-UHFFFAOYSA-N 490.528 3.748 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224874633 WHBSEKRMZQOVPX-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225173027 YXGCULXFUVNNHV-UHFFFAOYSA-N 477.608 3.837 0 40 JHAB COC[C@]1(C(N)=S)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 242548224 LDXFJHFURRMROB-SCTDSRPQSA-N 454.411 3.616 0 40 JHAB O=C(c1ccc(-n2cccn2)nc1)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 257272434 NCKGOEMOKKHSKW-SFHVURJKSA-N 462.941 3.895 0 40 JHAB O=C(C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257331675 XTTVMZUPEYBBOK-REWPJTCUSA-N 490.044 3.741 0 40 JHAB CN([C@H](C(=O)NCCSCc1c(Cl)cccc1Cl)c1ccccc1)S(C)(=O)=O 260743738 QHIILCAZESBZNX-SFHVURJKSA-N 461.436 3.976 0 40 JHAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408591999 MZDYTIQFOJYNBG-UHFFFAOYSA-N 481.014 3.792 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NCC(C)C)cc2)c(OC)cc1Cl 408602651 IOZAWLYIBHXSNR-CQSZACIVSA-N 470.975 3.698 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408639377 FWVXEDUQSXKSOH-DJCNNZBWSA-N 472.541 3.651 0 40 JHAB 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)c1ccccc1 408664053 YPPKQRURLDPMJI-YPKJATJDSA-N 460.917 3.633 0 40 JHAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)cc3C2=O)no1 408665957 RAHAITXGWNFYHF-UHFFFAOYSA-N 453.838 3.541 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1C 408674162 YOILSJJIMNHJSF-WTQRPAJMSA-N 496.563 3.819 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1 409136611 XTOJEVXEYVSFGD-RTBURBONSA-N 495.601 3.979 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(O)c(OC)c3)C2=O)cc1 409162029 CCEDAASLDZNYBA-CXUHLZMHSA-N 493.335 3.847 0 40 JHAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCCn2ccnc2)Cc2ccccc21 643581220 DXWVRTLRFJOATH-UHFFFAOYSA-N 488.636 3.736 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 874721 GTSRIMFLSOUDIF-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 917833 KOSGCOBEKJHHLI-UHFFFAOYSA-N 462.373 3.929 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 1374243 NDPMTIUUVKDGGS-QFIPXVFZSA-N 466.586 3.672 0 40 JHAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12 1378183 VLTMEUMMFGRHGL-UHFFFAOYSA-N 454.958 3.856 0 40 JHAB COCc1c([C@H](C)CO)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 1896118 RLSAPOCPFJPPQD-JALIOKTPSA-N 475.557 3.853 0 40 JHAB in-vitro CCOc1ccc2nc(COC(=O)c3ccc(OC)cc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1 2238868 IWFNKSUBRORRML-UHFFFAOYSA-N 458.470 3.864 0 40 JHAB Cc1cccc(-n2ncc(C(N)=O)c2NC(=S)NC(=O)/C=C/c2cccc(Br)c2)c1 3358931 REMGCYGNMIMOKQ-CMDGGOBGSA-N 484.379 3.569 0 40 JHAB COc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6135715 OWYKFPPZRDRSNS-UHFFFAOYSA-N 484.622 3.705 0 40 JHAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)cc1C 8595356 ULRCVCZJIMAXGN-MHZLTWQESA-N 471.582 3.899 0 40 JHAB Cc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 8601350 UFNFOIPMNBDDRU-FQEVSTJZSA-N 477.007 3.658 0 40 JHAB O=C(COc1ccccc1F)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1 8607427 VHEKWDBUXLSFNI-UHFFFAOYSA-N 494.504 3.542 0 40 JHAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8728259 WJYVYKOLFWDIRZ-CPNJWEJPSA-N 499.596 3.693 0 40 JHAB COc1cccc(CNC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)c1 8850698 NRKCSKZZAPKRAE-UHFFFAOYSA-N 484.603 3.700 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1 8927259 XPZBFQXBQSLFIM-OAQYLSRUSA-N 457.482 3.993 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994709 GOHQCOGKJRRYHC-UHFFFAOYSA-N 460.534 3.549 0 40 JHAB O=C(Nc1ccccc1)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)C1 9054295 SQLRESZUVCJVBC-YKSBVNFPSA-N 476.577 3.737 0 40 JHAB COCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2cc(Cl)ccc2c1=O 9167401 WCVCKCSKCVSUKN-CYBMUJFWSA-N 477.970 3.791 0 40 JHAB CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 9243692 AJYNWRCRXKVNOE-HNNXBMFYSA-N 464.397 3.553 0 40 JHAB Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c1nc1n2CCCN1Cc1ccccc1 9308728 JNBVKDQVBQWKNC-UHFFFAOYSA-N 470.360 3.662 0 40 JHAB COc1ccc(-c2cc(C(=O)OCC(=O)N3C[C@H](C)O[C@@H](C)C3)c3ccccc3n2)cc1OC 9509575 ZBIAVEXMACXCHK-IRXDYDNUSA-N 464.518 3.712 0 40 JHAB COc1ccc(C(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)s2)cc1 9517894 JCIIBTMDRBSDCD-OAHLLOKOSA-N 468.560 3.513 0 40 JHAB Cc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1 9518215 FCMCNDTXWRZJMY-UHFFFAOYSA-N 477.468 3.662 0 40 JHAB C[C@@H](OC(=O)CNC(=O)C1CCCCC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9583754 YDGPAFLQSJFPFC-GFCCVEGCSA-N 451.495 3.655 0 40 JHAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N 9645289 AGMXLTGNAQEZAK-HNNXBMFYSA-N 475.578 3.509 0 40 JHAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 9662799 PLNGGYNBIDNDIR-KRWDZBQOSA-N 475.574 3.988 0 40 JHAB CCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1 9707784 ODFFVOCIDAKAJP-UHFFFAOYSA-N 494.436 3.815 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1OC 9757901 YWLKIJFIOQDHKW-JOCHJYFZSA-N 494.013 3.524 0 40 JHAB COC(=O)c1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9818781 HCVGAKZXBDPUMM-UHFFFAOYSA-N 465.940 3.565 0 40 JHAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(-c3nnc4n3CCCCC4)cc1)C2=O 9823083 JKHLFTHNRLZGEP-QLXKLKPCSA-N 478.597 3.747 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c1 9957312 XYOKRQZNLSUABW-KRWDZBQOSA-N 467.547 3.561 0 40 JHAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10084868 YBXOLZGWPZSZJC-UHFFFAOYSA-N 495.935 3.739 0 40 JHAB COC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)NC(=O)N[C@H]1c1ccccc1Cl 10273517 GWOAFOSIKZEXHQ-FQEVSTJZSA-N 476.982 3.892 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@H]1c1cc2c(cc1OC)C[C@@H](C)O2 10355743 HDFLAXTXGIUZTF-DMZKTXOQSA-N 454.548 3.910 0 40 JHAB CCCNC(=O)NC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444715 VPMPIAJABMLMLV-UHFFFAOYSA-N 499.951 3.622 0 40 JHAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 12534245 PHYMPKSADUYZEQ-UHFFFAOYSA-N 484.965 3.593 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc(-c4cc[nH]n4)cc3)ccc2Cl)C[C@@H](C)O1 12535394 NYGULHDLRUVSSL-GASCZTMLSA-N 474.970 3.780 0 40 JHAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1 12547308 LDBXPJJIQICXEX-OAQYLSRUSA-N 461.591 3.658 0 40 JHAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12600837 ZJIOYVLMSBJFAF-QMMLZNLJSA-N 451.585 3.632 0 40 JHAB C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccc(Cl)cc1)C(=O)NC(N)=O 12869398 RVEVRILUYFKTED-CQSZACIVSA-N 477.908 3.540 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 12878624 BNBXIBNRQBVLNE-UHFFFAOYSA-N 480.634 3.857 0 40 JHAB CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 12887513 GZYVIUPNRWYDRW-LSQMVHIFSA-N 472.589 3.695 0 40 JHAB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc2c(C)nn(CC(C)C)c2s1 12891579 BENADWLNPZYGIZ-KRWDZBQOSA-N 477.656 3.507 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12895360 AHXIUWDEMVAIKS-HRAATJIYSA-N 487.585 3.647 0 40 JHAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 12899110 DAOIVUVMACGQGG-AZUAARDMSA-N 468.509 3.646 0 40 JHAB biogenic COc1cccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)N(C)C)c1 13001982 WZJCWACHOKDNFU-OAQYLSRUSA-N 480.565 3.692 0 40 JHAB CN(C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)[C@@H]1CCCc2ccccc21 13127932 QGPKESGAWZHKQG-HSZRJFAPSA-N 477.634 3.791 0 40 JHAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 13504785 QDRSUTMKXUTBQM-QFIPXVFZSA-N 480.931 3.654 0 40 JHAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507159 ZRGQJMNSUFVFLH-VWLOTQADSA-N 490.560 3.636 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)nn1-c1ccccc1C(F)(F)F 14142214 KBAUCTJRZDWLOX-SFHVURJKSA-N 456.468 3.564 0 40 JHAB CC[C@@H](C)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nn(CN2CCC(C)CC2)c1=S 14356756 GRDMWTDINULCPT-LJQANCHMSA-N 493.699 3.762 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1Cl 15019030 AUHADSXGQJYZMN-CQSZACIVSA-N 471.970 3.994 0 40 JHAB COc1ccc(C)cc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 17365776 UTPOXGWUICXIHK-UHFFFAOYSA-N 496.585 3.998 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1C 17722395 YTCCPVUIABNJNG-CALCHBBNSA-N 458.580 3.766 0 40 JHAB Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc2c1 18090973 BGKGSPLGQIWLLB-IYBDPMFKSA-N 459.593 3.963 0 40 JHAB O=C1C[C@H](NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1c1ccc(F)cc1 18140848 OETJQQIZVBNSIO-KRWDZBQOSA-N 470.854 3.783 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2Br)C1 19857837 YTYLXYPMQHINOE-MRXNPFEDSA-N 451.386 3.938 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20024027 LFYIMXYULSZWMD-LJQANCHMSA-N 452.576 3.984 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c2ccccc2)cc1 20041648 AMQZSTLHKXQFBE-GOSISDBHSA-N 484.574 3.785 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 20050469 WKBDTJIUVQXFIF-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 21331282 IRNHGCLCIDITHE-GDBMZVCRSA-N 469.529 3.857 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)C(F)(F)F)CC2)cc1 21578404 UHSIDGAWVBISES-UHFFFAOYSA-N 461.893 3.660 0 40 JHAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc2nsnc2c1 21595799 CPEVZPJDXDNWIC-UHFFFAOYSA-N 467.498 3.674 0 40 JHAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nnc2ccccn12)c1ccccc1Cl 21927200 ZQVGUVIFTDRSIB-NRFANRHFSA-N 472.936 3.522 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)N2CCN(C3CCCCC3)CC2)cc1 22929511 HYPBGBFPDWGCDC-SANMLTNESA-N 476.625 3.778 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)cc1 23956466 KDAMFFDHYXYMEQ-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)C[C@@H]1COc2ccccc2O1 24653690 AVOQJLWALIZZTK-LJQANCHMSA-N 486.524 3.794 0 40 JHAB COc1ccc(CN(C)C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)cc1OC 24748734 VKFGMPKSFJAFNY-UHFFFAOYSA-N 496.614 3.607 0 40 JHAB O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 27286918 XNBTWLVQLFJFSX-KXPUMZMLSA-N 467.909 3.526 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 27595545 GLHBDDCWBJIDDS-FQEVSTJZSA-N 463.987 3.518 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1 32640242 SAUFFRQQBHAVFS-OALUTQOASA-N 464.012 3.670 0 40 JHAB C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C 32759485 RETSTNAJDXODDX-INIZCTEOSA-N 462.531 3.852 0 40 JHAB COCCn1c(SCCn2c(=O)oc3ccccc32)nc2sc3c(c2c1=O)CCCC3 32777000 RIFMGKAIOYWBOJ-UHFFFAOYSA-N 457.577 3.683 0 40 JHAB COc1cccc(N2CCN(C(=O)C3CCN(c4cc(Oc5ccccc5)ncn4)CC3)CC2)c1 33311915 QFFAHLQSRCHKEO-UHFFFAOYSA-N 473.577 3.843 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1C(F)(F)F 33740242 ZMACQEXYMGGGBT-SNVBAGLBSA-N 451.264 3.773 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Cc3ccc(O)cc3)N[C@]23C(=O)Nc2ccc(C)cc23)cc1 35365949 GSTLDQQHHXYIKB-ZJVHSOCCSA-N 499.567 3.884 0 40 JHAB biogenic CCOC(=O)c1c(NC(=O)c2sc3ncn(CCOC)c(=O)c3c2C)sc2c1CCCC2 35672940 LAYQJJREFRLUTI-UHFFFAOYSA-N 475.592 3.782 0 40 JHAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 35844153 DXTOYFRFQKMZLK-ZVVFGRKBSA-N 453.901 3.527 0 40 JHAB CN(c1ccccc1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 36390677 HPAVPPZIBIDMBA-UHFFFAOYSA-N 453.539 3.740 0 40 JHAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F 40049420 PPDBWVRHAQDPLO-QQHSFYSYSA-N 452.473 3.510 0 40 JHAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCN(C(=O)C4CC4)CC3)o2)cc1 40488398 KXUJQDILJAYGSL-UHFFFAOYSA-N 451.548 3.541 0 40 JHAB Cn1cc(C(=O)NCC2CCN(C(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)CC2)cn1 68833892 PJTIEMNAMAZSTC-UHFFFAOYSA-N 494.905 3.560 0 40 JHAB CS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccc(Cl)cc1Cl 96521031 WVSJMGAONVSNSM-BDAKNGLRSA-N 473.941 3.555 0 40 JHAB CCOc1cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)ccc1OCC(=O)N1CCCCC1 96635087 GQSCOQMUOQGFKM-KGENOOAVSA-N 464.518 3.830 0 40 JHAB CCOC(=O)[C@@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218238017 BOWLFEHJDBTTOD-AOIWGVFYSA-N 472.788 3.550 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl 223190046 JKLGKMWEVUWDGH-GJZGRUSLSA-N 450.988 3.869 0 40 JHAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 223711088 RSILFGNWBPGFKI-QGZVFWFLSA-N 450.626 3.642 0 40 JHAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224508376 YNGJGZVOWSRQOP-KRWDZBQOSA-N 483.556 3.772 0 40 JHAB C[C@H](CNC(=O)c1ccc(CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1)c1ccccc1 224758347 PMJXKSFNIXKVNI-GOSISDBHSA-N 466.559 3.915 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224759997 FUQFCNPZAMTROR-UHFFFAOYSA-N 472.494 3.782 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1NC(C)=O 225115926 RFWSJBZUCACFAZ-UHFFFAOYSA-N 466.972 3.891 0 40 JHAB COc1cccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)c1 225156448 DPPPOYZKYBXYHV-PGMHBOJBSA-N 482.558 3.740 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225483137 IWBLXJWJVYKXFU-XXBNENTESA-N 463.578 3.785 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225503476 UQWRMGUAFPIETL-IBGZPJMESA-N 494.057 3.665 0 40 JHAB CSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)s1 225566210 AFPPNPHUGYTUKB-UHFFFAOYSA-N 452.558 3.542 0 40 JHAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225820505 GUAIHCHHIPDRKI-UHFFFAOYSA-N 499.365 3.505 0 40 JHAB CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 256070671 ZLVXBBHTMQJRSX-OVNSXOIJSA-N 465.638 3.553 0 40 JHAB C[C@@]1(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)CC(c2ccccc2Cl)=NO1 257218679 DECHZFVXZZEPAC-FYSMJZIKSA-N 452.942 3.817 0 40 JHAB CC(=O)Nc1cc(NC(=O)CN2CCN(C)C[C@@H](Cc3cncc4ccccc34)C2)ccc1C 257305149 SOQOBISPMPATCU-OAQYLSRUSA-N 459.594 3.546 0 40 JHAB CC1(C)Oc2ccc(C(=O)N3CCC[C@]4(CC3)CN(c3ccc(F)cc3)C(=O)O4)cc2NC1=O 257318765 VPFYLZNDRZEIAY-VWLOTQADSA-N 467.497 3.957 0 40 JHAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257331355 XSMRCEXCDVNOTD-IBGZPJMESA-N 463.553 3.529 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3c(C)cnn3C)C2)ccc1Cl 257338090 YVTMVRVUNRIWBW-VWLOTQADSA-N 475.033 3.600 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 260772792 WOCWRPKVXNKTLX-GOSISDBHSA-N 484.574 3.785 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O 260838407 RQMSNTMYXPBHMA-KDOFPFPSSA-N 452.960 3.533 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 260884705 JJZNXPFKASCIPK-YADHBBJMSA-N 487.666 3.873 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NC[C@@H]1CCCO1 408601339 FTJPBSFDQIUUEJ-HNNXBMFYSA-N 492.903 3.834 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)c1 408615603 RDJHAGBFHIWNAV-HXUWFJFHSA-N 457.530 3.925 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSc1ccc(C)cc1 408700300 CVUWJCQTBAANJD-UHFFFAOYSA-N 462.637 3.946 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 408921028 BKOFTNWPSUDFRB-INIZCTEOSA-N 471.044 3.943 0 40 JHAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409153727 DUOATHNJAGGJQR-UHFFFAOYSA-N 464.378 3.712 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 409173175 HDTQXUGWPQWMQL-UHFFFAOYSA-N 467.595 3.513 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)C1=O 409229321 NEQALIHCEXUNEF-KGENOOAVSA-N 487.512 3.814 0 40 JHAB CCN1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 409321640 IQVUUEIJXNZWPC-UHFFFAOYSA-N 484.449 3.657 0 40 JHAB O=C(C[C@@H](c1ccsc1)n1cccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 524735786 YOBHAILENKCTLN-FQEVSTJZSA-N 464.012 3.716 0 40 JHAB Cn1nccc1CCC(=O)N1CCC[C@@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1 643559110 MHVVQQABCADCQK-RUZDIDTESA-N 473.017 3.998 0 40 JHAB CCOc1ccccc1CN1CCC2(CCCCOCCCNC(=O)[C@H]([C@@H](C)CC)NC2=O)CC1 643581503 IRIWZYZHQXKAKG-DHLKQENFSA-N 487.685 3.905 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(Br)cc1 680358 XOGOKOTXQRZNAS-QMJOVRGKSA-N 489.416 3.622 0 40 JHAB COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O 885330 FIIWJNUWMUMJSH-UHFFFAOYSA-N 466.607 3.692 0 40 JHAB O=C(NC(=S)Nc1ccccc1I)c1cncc(Br)c1 977559 JRTNXKXRLIRGRW-UHFFFAOYSA-N 462.110 3.576 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 2632490 JDNJYXKDNASIBT-UHFFFAOYSA-N 485.631 3.547 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1c(F)cc(F)cc1Br 3411377 QPQPPIPQZBWCBS-UHFFFAOYSA-N 453.692 3.640 0 40 JHAB C[C@@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@@H](C)O1 3428841 YXVGQVREKQFYHW-BRWVUGGUSA-N 466.563 3.779 0 40 JHAB CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5706607 DXLVRAIEXIGTOD-YADHBBJMSA-N 451.523 3.765 0 40 JHAB COc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCCCC1 8686865 UVABICLKOUEQDB-UHFFFAOYSA-N 498.932 3.741 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)C1=O 8705296 IRPJBZBZLHLZQP-VWLOTQADSA-N 460.440 3.631 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21 8713606 POPAJDHOFUBGED-QFIPXVFZSA-N 485.544 3.915 0 40 JHAB O=C(NN1C[C@@H](C(=O)OCC(=O)c2ccc(Cl)cc2Cl)CC1=O)c1ccc(Cl)cc1 8927494 CADATGLKAFCQRC-LBPRGKRZSA-N 469.708 3.566 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094895 OMFOKZPDGUQZRO-HXUWFJFHSA-N 472.950 3.640 0 40 JHAB Cc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)s1 9114137 DACKNHRRCNKGOM-UHFFFAOYSA-N 456.589 3.706 0 40 JHAB CCOc1ccc(N(C(=O)c2cccs2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 9206790 UJSHEGPTAADOKQ-UHFFFAOYSA-N 458.517 3.627 0 40 JHAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 9323400 RDUODJRXPGLMTD-OTGIAGGSSA-N 471.487 3.570 0 40 JHAB CN(C(=O)CSc1nncn1-c1ccccc1F)c1ccccc1C(=O)NCc1ccco1 9367753 HUBPGSQWLILFNN-UHFFFAOYSA-N 465.510 3.685 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2cc(C(=O)OC)ccc2c1=O 9411964 YYHUKNBDEFBHOO-UHFFFAOYSA-N 485.562 3.731 0 40 JHAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9499093 VHJNCJBUGNISEE-UHFFFAOYSA-N 493.611 3.936 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2)cc1 9549093 BZRNTSQZOWNPDK-UHFFFAOYSA-N 499.633 3.751 0 40 JHAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C 9587449 VWKZMDJTACZUPF-FMCGGJTJSA-N 499.527 3.601 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)n2)c1 9594989 QJFJVKNZXYKGAA-UHFFFAOYSA-N 475.592 3.751 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2cccc3c2CCNC3=O)cc1OC 9743382 RVYJYISGISULFY-HXUWFJFHSA-N 491.569 3.808 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9815572 NLCIFAOARXOAEO-OAQYLSRUSA-N 482.631 3.516 0 40 JHAB O=C(COc1ccc(Cl)cc1Br)N1CCC(NS(=O)(=O)c2cccs2)CC1 9853571 ANLPHHNEIZWHQZ-UHFFFAOYSA-N 493.832 3.512 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)cc1 9951373 LEYAQSXJGSCQSE-GOSISDBHSA-N 452.536 3.707 0 40 JHAB COc1cc(CCC(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc(OC)c1OC 9957637 SWISVPUASOLAFQ-IBGZPJMESA-N 459.539 3.668 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2C#N)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9973679 NDSLRYBWCYSRMK-XZOQPEGZSA-N 486.480 3.649 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186802 VICDPNXZYJXMBO-UHFFFAOYSA-N 477.589 3.640 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 10448748 HCPBRWIEXNFDJL-UHFFFAOYSA-N 468.575 3.747 0 40 JHAB CCCN(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 11394264 FSFKLZFQOILBMQ-HXUWFJFHSA-N 476.668 3.833 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487130 ALCSTCGPFDBYFO-DEOSSOPVSA-N 457.486 3.693 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1 12533725 IYOXXJLMCOKVOB-OAHLLOKOSA-N 451.976 3.644 0 40 JHAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12563416 WDHKFSMFEFXQBR-UHFFFAOYSA-N 473.422 3.713 0 40 JHAB CCCCCCn1nc(C(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c2ccccc2c1=O 12582438 MUJDUFDQWYBKHV-UHFFFAOYSA-N 496.633 3.820 0 40 JHAB CSCc1nc2sc(C(=O)N3CCC(C(=O)c4ccc(O)cc4)CC3)c(C)c2c(=O)[nH]1 12779639 XDGRQMZFKRWKJN-UHFFFAOYSA-N 457.577 3.597 0 40 JHAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12805198 ZRBRWCDTOLXWTR-UHFFFAOYSA-N 492.370 3.592 0 40 JHAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 12854228 BHZKMOKQVXWTCT-UHFFFAOYSA-N 454.548 3.558 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 13121523 YPDWHFAMLGCVSR-OAHLLOKOSA-N 452.477 3.615 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCCOC2CCCCC2)c1 15177287 MWZSISNCJJGACC-UHFFFAOYSA-N 465.660 3.787 0 40 JHAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc(I)c1O 15503814 RVCNXECTTDIPGQ-BFUOFWGJSA-N 480.302 3.751 0 40 JHAB COc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16741662 LIDDXERIPHQIKA-DEOSSOPVSA-N 462.546 3.686 0 40 JHAB COc1ccc(C=O)cc1Cn1c(=O)n(CCCCC(=O)Nc2ccccc2)c(=O)c2ccccc21 16955218 GGMBOYGXOTZHMY-UHFFFAOYSA-N 485.540 3.842 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccc5c(c4)OCO5)[C@@H]3C2=O)cc1 18211344 NEILTSHMWGWIFX-QUMGSSFMSA-N 494.503 3.822 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C 19234194 VABFUCMVMMNKJN-XMMPIXPASA-N 471.609 3.798 0 40 JHAB CC[C@@H](C)N(C(=O)COc1c(Br)cc(C)cc1Br)[C@H]1CCS(=O)(=O)C1 19292090 CBAKSXLFPWYPAY-OLZOCXBDSA-N 497.249 3.713 0 40 JHAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(F)c2)N1CCCN1CCOCC1 19882090 PNNHDPNOOUPBHT-NRFANRHFSA-N 456.901 3.853 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)ccc2s1 20016750 OHYWYXHXIRQTSA-HNNXBMFYSA-N 488.587 3.736 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3OC)cc2)cc1 20020361 UWOFAXWROCDZAQ-QGZVFWFLSA-N 470.547 3.761 0 40 JHAB CCc1c(C)sc(NC(=O)CCCCC(=O)Nc2sc(C)c(CC)c2C(N)=O)c1C(N)=O 20191346 WJPNLORCZXLGLN-UHFFFAOYSA-N 478.640 3.887 0 40 JHAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(Cc2ccccc2)CC1 20568044 TUSFXAAXJICZRW-UHFFFAOYSA-N 475.614 3.769 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccccc1S(C)(=O)=O)c1ccccc1 21229834 WCQYGYOFGXPXQT-JOCHJYFZSA-N 453.516 3.944 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 21324105 FARGWRLWAWIWIJ-GOSISDBHSA-N 462.516 3.588 0 40 JHAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 21580609 FTQDOJLHHFMONK-UHFFFAOYSA-N 497.802 3.659 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)C=C2 22007298 AQSRHFYHXNSUAO-OAQYLSRUSA-N 466.578 3.738 0 40 JHAB in-vitro O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 22227114 IDDGLMJETIZTDE-UHFFFAOYSA-N 456.380 3.899 0 40 JHAB COc1cc(C(=O)NCc2ccc(C)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253281 OBQNUPXGDHAMRM-UHFFFAOYSA-N 468.575 3.908 0 40 JHAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 22690425 ZEVOOPODRPGAEW-QGZVFWFLSA-N 481.412 3.517 0 40 JHAB COc1ccc(F)cc1CN1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1 23983890 VFHKNGLWUJRFPT-UHFFFAOYSA-N 463.538 3.859 0 40 JHAB O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 24606266 GBAPWVUPKDKNNJ-UHFFFAOYSA-N 475.636 3.850 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(CNC(=O)NC(C)C)cc2)N2CCCCC2)cc1 28081370 ZHGXQGHPOXALLF-DEOSSOPVSA-N 452.599 3.860 0 40 JHAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 32503436 JXAVLGAGYLOJOY-UHFFFAOYSA-N 493.651 3.580 0 40 JHAB CCCCn1c(CCC(=O)N[C@H](CC)c2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2CCCC 32779755 QQGDYXLGZJMBKD-HXUWFJFHSA-N 467.614 3.995 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(Br)cc1Cl 32859827 VPDGXFLNXIASRK-ZDUSSCGKSA-N 494.773 3.704 0 40 JHAB Cc1cc(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087576 LJCUHOWRIWHPCE-UHFFFAOYSA-N 485.587 3.787 0 40 JHAB CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1 38828104 DBLJYJSYEKEUMO-QFIPXVFZSA-N 485.588 3.856 0 40 JHAB COc1ccc(NC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)cc1OCc1cn2ccccc2n1 40152484 QFEUIDVNTJHQTA-UHFFFAOYSA-N 484.512 3.855 0 40 JHAB COc1ccc(-n2c(SCC(=O)N(C)c3ccc(F)cc3)nc3[nH]ncc3c2=O)cc1Cl 51316593 IAVKWKWQQSPKBE-UHFFFAOYSA-N 473.917 3.665 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1 57058789 SSQYAQOXDRUXNV-INIZCTEOSA-N 468.529 3.642 0 40 JHAB COc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1 57316682 KTDWCSOKVNEPRT-UHFFFAOYSA-N 461.868 3.742 0 40 JHAB NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)c1 59935456 HIYMYTSQQHBOBD-QHCPKHFHSA-N 472.524 3.504 0 40 JHAB Cn1cc(OCc2cccc(Cl)c2)c(=O)cc1C(=O)N1CCN(Cc2ccccc2)CC1 61717638 BCFRLHYZKRABKT-UHFFFAOYSA-N 451.954 3.576 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c(OC)c1 64985997 HXJNUHIAYLESHU-DEOSSOPVSA-N 482.558 3.916 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)c(OC)c1 67673498 XNNAICCKWNEAAV-UHFFFAOYSA-N 485.949 3.582 0 40 JHAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 100750735 CTNAAOQXKLYFPS-DULFJFJWSA-N 455.510 3.523 0 40 JHAB O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 101620692 XNTBRGOXBYBAFV-KDURUIRLSA-N 480.996 3.762 0 40 JHAB COc1cccc(CNC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 102418749 HSPRMMBQYSCMIY-WZGNDQMWSA-N 450.373 3.979 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1 108055342 PKOUMAUGZBQILQ-ACRUOGEOSA-N 476.687 3.624 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 222858291 YIMGYRDPGLOBCN-INIZCTEOSA-N 463.372 3.617 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 223585323 IPFVDOYSSQPZQN-UHFFFAOYSA-N 460.596 3.904 0 40 JHAB Cc1cccc(-c2noc(CNC(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)c1 223657670 JQOKEZLGGFRGEU-UHFFFAOYSA-N 456.568 3.524 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc(F)cc2)cc1 224985514 BPYYATGMWWGJEM-UHFFFAOYSA-N 483.565 3.805 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)ccc21 225118389 MOMQOAMWANKVRB-UHFFFAOYSA-N 461.609 3.885 0 40 JHAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1C 225391754 OKZBMFVOIVFWTQ-LEWJYISDSA-N 455.609 3.586 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225490902 GEIXUGKRMQXKLV-NRFANRHFSA-N 476.570 3.654 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O 225726724 OMPFSUYOCSKMHB-QHCPKHFHSA-N 487.666 3.655 0 40 JHAB CCCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)s1 225751858 UXLAHMLSJWVHBF-GOSISDBHSA-N 490.632 3.944 0 40 JHAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c2)n1 226052209 NJSCTMMIEZKMGX-UHFFFAOYSA-N 494.617 3.928 0 40 JHAB CC(C)C[C@]1(O)CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C[C@@H]1Oc1ccc(F)cc1 257260812 LEMGYJGJMZFTCT-JYFHCDHNSA-N 483.515 3.581 0 40 JHAB CN(C)c1cc([C@@H]2CCCN(C(=O)C3(C)CCN(C(=O)Cc4cccc(F)c4)CC3)C2)ccn1 257322074 WEMKRDPSDHPRQA-JOCHJYFZSA-N 466.601 3.864 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 260884915 JZYRERHVFFRUND-RTWAWAEBSA-N 495.645 3.938 0 40 JHAB COc1ccccc1N1CCN(CC(=O)Nc2cc(Br)ccc2Br)CC1 408556268 JINJLXFEOOIWCZ-UHFFFAOYSA-N 483.204 3.981 0 40 JHAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(c2ccc(F)cc2)CC1 408558797 TZQMCICYWDBUTM-QFIPXVFZSA-N 481.593 3.728 0 40 JHAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408602870 DBCQLOKHTOFBDX-UHFFFAOYSA-N 457.596 3.724 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408628304 WIPILPZVFFEFAN-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O 408639012 DUQNGNSONHXFNA-TYFWRSTJSA-N 474.557 3.875 0 40 JHAB CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)NC3=O)c3cc(Br)ccc32)CC1 409125373 MCNDOYAWVAYUJE-IUXPMGMMSA-N 462.369 3.986 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409160474 QDDXVKIJXFNWAU-UHFFFAOYSA-N 473.986 3.550 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2CC)cc1 409173752 RGNJIOREFYIWLS-DBXWQHBBSA-N 487.670 3.731 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c1O[C@H](C)C(=O)O 409241306 QZWNRYACDWNXKI-AXIYWZQUSA-N 490.921 3.876 0 40 JHAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OC)cc2OC)C1=O 409244551 FJKNYXLPWYOFHZ-LICLKQGHSA-N 488.338 3.560 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc(Br)ccc1O 409412608 YNSUJUKTRNDDML-UHFFFAOYSA-N 491.367 3.951 0 40 JHAB COc1ccc(OC)c(NC2=NC(=O)C[C@@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)S2)c1 2419164 GQTGWUZCXNONOI-SFHVURJKSA-N 479.942 3.813 0 40 JHAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 2476555 MCAMXOHCUCGCKX-UHFFFAOYSA-N 461.996 3.839 0 40 JHAB Cc1nc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)c(Cl)cc1Cl 3305010 IBLMEHPVYDRQPE-UHFFFAOYSA-N 465.742 3.696 0 40 JHAB aggregator CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(C(=O)OCC)CC2)sc2c1CC[C@@H](C)C2 3351674 FCMPOSHORFYSAH-CABCVRRESA-N 450.601 3.652 0 40 JHAB O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3503796 VWKRLJQOYHQQJQ-UHFFFAOYSA-N 467.572 3.606 0 40 JHAB aggregator CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 4373432 YDAKUNWZLVAXSX-RUZDIDTESA-N 472.593 3.845 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6410105 AHFDJYBTLHQISK-MHECFPHRSA-N 458.566 3.701 0 40 JHAB COc1ccc(Cl)cc1N[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8861365 ZPJOGOBYYXAGCW-HNNXBMFYSA-N 451.976 3.962 0 40 JHAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21)C(C)C 8880246 MWXHWDLXATWLMA-QPPBQGQZSA-N 452.551 3.577 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2nc(-c3cccs3)n[nH]2)ccc1C 8965750 RSYKVAJZTSHKCB-CQSZACIVSA-N 479.653 3.991 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 8979799 XHBDCIBPNXNXLF-SFHVURJKSA-N 476.558 3.503 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9203518 RSYKOASTSWWAKK-UHFFFAOYSA-N 490.585 3.916 0 40 JHAB c1cncc(CN2CCN(c3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)CC2)c1 9221247 CGBOSDIVFUKENG-UHFFFAOYSA-N 492.674 3.969 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCC(=O)OC 9296183 MLZKSNAEHDYYCD-MOSHPQCFSA-N 475.494 3.892 0 40 JHAB Cc1cccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)c1 9405304 RAMMCYZXBBOGNH-UHFFFAOYSA-N 451.939 3.927 0 40 JHAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)C1=O 9451684 MGMXGOQGVTYZBO-IVCQMTBJSA-N 466.513 3.527 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1 9739764 QJVHAXMABJQEBS-UHFFFAOYSA-N 494.616 3.947 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9789316 QCAGBQLKDBGGTI-OBGWFSINSA-N 492.645 3.877 0 40 JHAB O=C(NCCc1ccccc1)c1ccccc1NCC(=O)N1CCN(c2ccc(F)cc2)CC1 10037278 ACPLIRUGLZECGS-UHFFFAOYSA-N 460.553 3.559 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1Cl 10361060 NXQKOKKJGGKOKT-NSHDSACASA-N 461.765 3.904 0 40 JHAB COc1ccc2c(c1)c(CC(=O)OCC(=O)N1CCCC1=O)c(C)n2C(=O)c1ccc(Cl)cc1 11444700 WSMDXNORCUTHJN-UHFFFAOYSA-N 482.920 3.535 0 40 JHAB CCCCn1c(SCC(=O)N[C@@H](CC(C)C)C(=O)OC)nc2sc(C)c(C)c2c1=O 11513413 ULMFOKWESIYKOP-HNNXBMFYSA-N 453.630 3.671 0 40 JHAB CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341893 XQXNRJIMTLKURU-LJQANCHMSA-N 451.552 3.508 0 40 JHAB Cc1ccc(-c2nc(Cn3c(=O)sc4cc(S(=O)(=O)N5CCOCC5)ccc43)cs2)cc1 12462046 NPKHJDZSVKTFDD-UHFFFAOYSA-N 487.628 3.564 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SC[C@H]3CN(Cc4ccccc4)CCO3)nnc12 12514647 IGJKFMQVAXHPPC-HXUWFJFHSA-N 463.607 3.837 0 40 JHAB COc1cc(Br)c(CC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1OC 12559838 WVWRBJRZYGFTMD-HXUWFJFHSA-N 462.319 3.787 0 40 JHAB CCc1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)NC2CCCC2)cc1 12641475 XKLSTNGNARQFGZ-UHFFFAOYSA-N 464.595 3.692 0 40 JHAB COc1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1Br 12751535 XIEGQNWXAAMLFK-UHFFFAOYSA-N 460.324 3.964 0 40 JHAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)cc2)c1C 12785620 QJQPDIXEWIRKHY-UHFFFAOYSA-N 497.577 3.975 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 12787926 ARPUBJXHZWRDQQ-IBGZPJMESA-N 463.559 3.641 0 40 JHAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Br)c1cc2ccccc2o1 12867595 QIPXIQXHQMANTK-GFCCVEGCSA-N 451.342 3.937 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(Br)cc1 12908066 OCLNLTSOVFTRLH-UHFFFAOYSA-N 464.791 3.567 0 40 JHAB C/C=C/c1ccc(OC[C@H](O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c(OC)c1 12947956 YHOXKGOMRQTPGQ-QNBZTBGESA-N 497.617 3.733 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)c1C 13056723 YUKLCOBSEOKHPI-UHFFFAOYSA-N 465.506 3.650 0 40 JHAB CCOc1ccc(C(=O)N[C@H](C(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)C(C)C)cc1 13074496 BDLWOSMIIHNRHQ-SFHVURJKSA-N 497.905 3.871 0 40 JHAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4Cl)c3)nc2s1 13368092 IAFRIGJCPKELQT-UHFFFAOYSA-N 470.938 3.963 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCSCC3)cc2c1 13511660 ATKCDOMEIMVZQS-HSZRJFAPSA-N 460.607 3.512 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)cc1 13847535 KLEHKEDHHOWGHE-UHFFFAOYSA-N 463.987 3.761 0 40 JHAB O=C(c1ccccc1)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 14010902 MUECTCRKVHOMSP-DEOSSOPVSA-N 457.505 3.511 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14022178 SIXQHZPRXVDRBV-UHFFFAOYSA-N 495.689 3.747 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCN3C(=O)c4ccccc4C3=O)[C@@H]2c2cccs2)cc1 14182969 KLCMXXAFOAUQJF-DENIHFKCSA-N 460.511 3.948 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 14871227 GFBVBMZIYQZOIP-WOJBJXKFSA-N 451.567 3.944 0 40 JHAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 14917126 FWEIXQRFEOVCIT-UHFFFAOYSA-N 461.342 3.506 0 40 JHAB O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 15763696 BQQFAGRWNSRJRD-UHFFFAOYSA-N 477.561 3.975 0 40 JHAB COc1ccc(CCNC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)cc1OC 15883341 PIEIZJDHRSICGJ-UHFFFAOYSA-N 461.493 3.574 0 40 JHAB COc1cc(OC)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 16695193 HYHLHTYDYSDMOE-AWEZNQCLSA-N 459.454 3.663 0 40 JHAB CSc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 16845546 JCJXXAOCQHWGCZ-UHFFFAOYSA-N 487.672 3.911 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 20048339 LUWCYNQIGKFAOE-QFIPXVFZSA-N 460.596 3.542 0 40 JHAB Cc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 22515709 KSDRIGKFMPDDRW-UHFFFAOYSA-N 452.979 3.988 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)[C@@H]1c1ccc(OC)cc1 22699694 VJVOGGKMKWPPON-AHWVRZQESA-N 477.605 3.806 0 40 JHAB C[C@H](C(=O)NC1CC1)N1CCN(Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)CC1 22809057 NYBGONVQMCHUBK-QGZVFWFLSA-N 498.603 3.591 0 40 JHAB C[C@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 23565272 GZNVYVQLCDAJFL-KRWDZBQOSA-N 470.529 3.505 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccn2Cc2ccccc2)c1 24762780 HONTXXKMKGNARQ-UHFFFAOYSA-N 496.633 3.656 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 25284711 QLBVEVHMWVBUIB-CVEARBPZSA-N 460.577 3.753 0 40 JHAB O=C1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c2ccccc2N1 26109784 CHCXHNSLRYYWSK-CQSZACIVSA-N 482.389 3.521 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 28722010 KUZXHXGHZUJMJU-VKGTZQKMSA-N 485.632 3.718 0 40 JHAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)c1 30757497 YLFVJQSRSBDYOR-INIZCTEOSA-N 486.546 3.919 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1 33429635 HBVUJCWNZNHMPE-UHFFFAOYSA-N 468.531 3.562 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OC(C)=O)C2=O)o1 33546397 LAVWKMATQBHVLZ-NSIKDUERSA-N 497.685 3.500 0 40 JHAB CSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 35655412 OSFSJCGCQBENMF-QFIPXVFZSA-N 480.502 3.555 0 40 JHAB O=C(O)c1ccc2c([C@@H](C(=O)O)N3CCN(Cc4cccnc4)CC3)cn(Cc3ccccc3)c2c1 36365842 AELZZUOWYXIPDA-SANMLTNESA-N 484.556 3.726 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 67255400 VCBPCJZNAWFBLN-QGZVFWFLSA-N 482.009 3.974 0 40 JHAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286904 VMPOPLNCMWRDKX-QHCPKHFHSA-N 472.655 3.530 0 40 JHAB O=C1CCc2cc(S(=O)(=O)Nc3ccc(NC(=O)N4CCCCCC4)cc3)c(F)cc2N1 69949159 PQJVXXKCJXXHLI-UHFFFAOYSA-N 460.531 3.919 0 40 JHAB CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(OC)OC 100808762 RBTVGLQQVOCCFB-CMKMFDCUSA-N 481.159 3.852 0 40 JHAB O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc(O)c1CN1CCc2ccccc2C1 101372641 FCSUDBIIQDOZKN-UHFFFAOYSA-N 465.981 3.879 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(Cl)c1 107748842 DMGWWZAQRBHYDT-UHFFFAOYSA-N 461.765 3.807 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2 222587505 WJXUZTAMOGOHAK-HSZRJFAPSA-N 462.521 3.873 0 40 JHAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c2ccccc12 222603133 PWBFCNXONFXVCH-UHFFFAOYSA-N 454.548 3.845 0 40 JHAB COc1cc(N(CC(=O)NCc2ccc3ccccc3c2)S(C)(=O)=O)c(OC)cc1Cl 222805442 NLHNLHVNHOGUFF-UHFFFAOYSA-N 462.955 3.593 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3cc(Br)ccc32)ccc1OC 222923774 VQKTVTJSNQXEBA-UHFFFAOYSA-N 467.385 3.691 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223148213 QTUNNVKYTNSKDS-QHCPKHFHSA-N 487.666 3.792 0 40 JHAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(OC)cc1 223454483 YEXFYNCVIOJEGE-RUZDIDTESA-N 464.537 3.989 0 40 JHAB CCOc1ccccc1N(CCCC(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 223566091 LLCPXHWAWJQURY-UHFFFAOYSA-N 470.591 3.980 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 224046233 WAUVQQKEZNWHFT-QGZVFWFLSA-N 453.004 3.951 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1 224503983 QJGXXTSLAVQLBO-UHFFFAOYSA-N 485.650 3.642 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 224755222 SVGNFECCEGIHRZ-UHFFFAOYSA-N 472.538 3.609 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225221510 PQMFZAXLNMVPTJ-VQTJNVASSA-N 491.629 3.541 0 40 JHAB OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CCN(CC2CCCCC2)CC1 225476864 QVFWWBCFNAOWCP-UHFFFAOYSA-N 455.672 3.724 0 40 JHAB biogenic,in-vitro CC(C)CSc1nnc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)s1 225525950 CTYJQUYKKQCZJI-UHFFFAOYSA-N 468.548 3.710 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225570009 UUAWUNBBLFOVSV-IBGZPJMESA-N 494.057 3.828 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)ccc32)cc1 225847283 IHBLSYMSGUGLQD-UHFFFAOYSA-N 475.614 3.704 0 40 JHAB CN(Cc1ccc(OCCn2cccn2)cc1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257200988 AFQZOKAHWFJTEY-LJQANCHMSA-N 473.499 3.824 0 40 JHAB Cc1cc(Nc2cc(C[C@@H]3CCCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)C3)nc(C)n2)[nH]n1 257216059 CSXYYLBYDDDECY-KRWDZBQOSA-N 471.606 3.645 0 40 JHAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)C3(Cc4ccccc4)CCN(C(C)=O)CC3)C2)n1 257223467 DXMOJQOQTHEOKM-AREMUKBSSA-N 463.626 3.578 0 40 JHAB Cc1cc(C)nc(NCCC(=O)N2CCCC[C@H]2C2CCN(C(=O)Cc3ccccc3F)CC2)n1 257274153 NJUBJDNDNDASLH-DEOSSOPVSA-N 481.616 3.897 0 40 JHAB CC(=O)N1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 257326960 WZGVORKKTIJAOM-RUZDIDTESA-N 463.578 3.642 0 40 JHAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 408604257 LPKAPVZJXMKNBY-FQEVSTJZSA-N 458.624 3.870 0 40 JHAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 408701273 VHAXLLKJAOSTMW-UHFFFAOYSA-N 474.623 3.587 0 40 JHAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 409024425 LCMPMGWUDORTSO-UHFFFAOYSA-N 457.596 3.771 0 40 JHAB CCc1ccc(NC(SCC(=O)Nc2ccc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409369925 HSQUGEODVMYRTM-UHFFFAOYSA-N 480.590 3.912 0 40 JHAB O=C(c1cncc(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1)N1CCO[C@H](c2ccc(F)cc2)C1 613532184 NPBZMLPFBHRXTL-DQEYMECFSA-N 493.510 3.787 0 40 JHAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 875508 NNTDNJUPSAZZPK-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1355825 WIMKGPQDHXJJRN-UHFFFAOYSA-N 462.472 3.524 0 40 JHAB COc1cc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc(OC)c1OC 1364089 BTJUMGRYFBJGPD-CQSZACIVSA-N 493.969 3.984 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)sc2c1CC[C@H](C)C2 1985841 XOHBVLWIANOPEX-FUHWJXTLSA-N 498.601 3.580 0 40 JHAB CC1=CC(C)(C)N2C(=O)C(=O)c3cc(O[C@]4(O)C(=O)N5c6c(cc(O)cc64)C(C)=CC5(C)C)cc1c32 2101693 AMMKMTHVIJHMLU-NDEPHWFRSA-N 486.524 3.883 0 40 JHAB biogenic COc1cc2oc(=O)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(C)c2cc1Cl 2115544 OZOSXSGIJAJOAC-SFHVURJKSA-N 475.950 3.809 0 40 JHAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2cnccn2)cc1 2439442 NBCBQCNRAGKWKO-UHFFFAOYSA-N 460.519 3.535 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 2450018 VQDOFTRDKIIDAN-UHFFFAOYSA-N 453.911 3.971 0 40 JHAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccccc1OC(F)F 3282621 IWMLVSWFUWDUFH-UHFFFAOYSA-N 465.412 3.783 0 40 JHAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1 3303691 HRQLUCCYSUOTPM-SFHVURJKSA-N 466.559 3.912 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 3388979 XACREQFTQSOTKX-FQEVSTJZSA-N 480.746 3.825 0 40 JHAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(F)cc4)c(=O)n2C3)cc1 4259056 JTPILBIGEFTYNX-FUHWJXTLSA-N 476.508 3.900 0 40 JHAB biogenic,in-vitro CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCCCn2cnc3ccccc32)c1 8720712 RKFKBQMDHRODMR-UHFFFAOYSA-N 454.596 3.810 0 40 JHAB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 8830512 YKZQVAYDLZPXHT-UHFFFAOYSA-N 453.911 3.606 0 40 JHAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)C1=O 8935765 IPCYGSRURNQLQA-NRFANRHFSA-N 455.565 3.511 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SC[C@H]3COc4ccccc4O3)o2)c1)N1CCCCC1 9051928 RWEPEPUTRWBNFC-QGZVFWFLSA-N 473.576 3.843 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)cc1 9127789 UMOBMKQGMKEBDC-DEOSSOPVSA-N 485.650 3.745 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c1 9156415 RPGXAQMDACDEAR-FIPFOOKPSA-N 487.556 3.988 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)cc1 9217692 WJFHSFKUZROARC-UTKZUKDTSA-N 470.620 3.573 0 40 JHAB CCOC(=O)C1=C(CSc2nc3ccccc3n2CCOC)NC(=O)N[C@H]1c1cccs1 9493223 HDVMLNMUEIGUGZ-IBGZPJMESA-N 472.592 3.708 0 40 JHAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)c1c[nH]c2ccccc12 9496336 DMAJVIGTBYTCNC-HNNXBMFYSA-N 498.586 3.602 0 40 JHAB CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2N)cc1 9500688 VBOPNPNFUUHUIN-AWEZNQCLSA-N 455.540 3.542 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccccc2)n1Cc1ccco1 9532847 KXQRCFSQNZXNAE-UHFFFAOYSA-N 466.544 3.523 0 40 JHAB COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)c1 9631942 KTPOMWBWVZJUCM-UHFFFAOYSA-N 458.458 3.673 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 9636918 OKNJAFYYYMRQRE-INIZCTEOSA-N 474.546 3.837 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cc(OC)c(OC)c(OC)c1 9642873 QMQPLUDPZRVZGL-UHFFFAOYSA-N 498.557 3.725 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1S(=O)(=O)N1CCCCCC1 9667754 LJEIEUSOMJTDRZ-UHFFFAOYSA-N 457.596 3.950 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)c1 9689911 SZIMBYCBUIWIMZ-UHFFFAOYSA-N 486.550 3.765 0 40 JHAB O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9791193 NCYWNJBZLIOKSP-UHFFFAOYSA-N 458.486 3.904 0 40 JHAB CN(C(=O)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1)C1CCCCC1 9822249 QYMQEZBBZDFOTN-UHFFFAOYSA-N 486.428 3.870 0 40 JHAB COc1ccc2[nH]cc(CCNC3=N[C@H](c4ccc(Cl)cc4)n4c(nc(C)cc4=O)N3)c2c1 9936888 YEHMDKBGYDVXGS-QFIPXVFZSA-N 462.941 3.856 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3cccc(Cl)c3Cl)cc2)C[C@@H](C)O1 11622599 NUYXYTJIIKBLFK-ZIAGYGMSSA-N 472.394 3.842 0 40 JHAB COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc(OC)c1OC 12361807 MKILFJNROOXFQP-HSZRJFAPSA-N 470.547 3.510 0 40 JHAB Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)Nc3ccccc3C(N)=O)n2)cc1 12492583 KINDHGZXFOEEAG-UHFFFAOYSA-N 466.588 3.898 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12620576 DSPNPIGOMUSTFG-YESZJQIVSA-N 471.019 3.849 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(NCCc3ccccc3)s2)c1)N1CCOCC1 12746287 VNANBCDORQEJAN-UHFFFAOYSA-N 476.649 3.506 0 40 JHAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13001719 DQCHDHMYRLDXMH-UHFFFAOYSA-N 465.959 3.749 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)N2C[C@@H](C)O[C@H](C)C2)cc(OC)c1OC 13016957 ONWGTYNAYWSLSE-XXRWXEQKSA-N 454.523 3.614 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1cc(C)ccc1OC 13069902 WFWKHHPBVYBAKR-UHFFFAOYSA-N 461.584 3.628 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnc(-c3cccnc3)o2)cc1 13120870 PATXEULTGYHSOX-UHFFFAOYSA-N 489.557 3.844 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(F)cc1)c1ccc(C)cc1 13497474 NYNHGOZBEZMKOA-VWLOTQADSA-N 475.524 3.734 0 40 JHAB Cc1ccc(CCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 13668003 IAAYGGOTQQGAKD-XMMPIXPASA-N 450.560 3.700 0 40 JHAB COC[C@@H](C)n1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O 14067223 PCGHNWNOZNVOLY-HZPDHXFCSA-N 465.575 3.876 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 14370369 XTVCNSXRGJWICH-SFHVURJKSA-N 454.548 3.777 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)CC2 14640584 IVTJZQKNAFNUMA-UHFFFAOYSA-N 488.540 3.722 0 40 JHAB COc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)ccc1OCc1ccccc1 15583656 SJPTUHRYRZPHQB-UHFFFAOYSA-N 495.022 3.926 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)cc1Cl 16194773 HJKGUMFHDHTPQJ-UHFFFAOYSA-N 468.959 3.549 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)CC1 17881432 ZCVNNIYIHYELFE-UHFFFAOYSA-N 453.568 3.655 0 40 JHAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12 19823730 CCXPHHOGFKBOCM-UHFFFAOYSA-N 482.625 3.575 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(F)cc3)C2)cc1Cl 20017500 ODDCCYCKANJDPS-MRXNPFEDSA-N 454.951 3.595 0 40 JHAB CN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)ncc2S1(=O)=O 20582665 MERMQAVRJFPSLB-UHFFFAOYSA-N 464.931 3.805 0 40 JHAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1cccc(Br)c1 22253140 AMTIFGPFBJGILK-ZDUSSCGKSA-N 485.400 3.743 0 40 JHAB O=C(Nc1ccccc1F)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 22508721 RZHRWWKZDQILNV-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB O=S(=O)(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 22767479 VFNQULABHKHIBP-OAQYLSRUSA-N 456.589 3.597 0 40 JHAB CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1 22909271 KVUIRDOMQOUGKH-UHFFFAOYSA-N 484.666 3.699 0 40 JHAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N(C)CC(=O)Nc1ccccc1Br 23038673 ZCXBMKIBHPAWMO-ZDUSSCGKSA-N 456.348 3.591 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(Cc2cccs2)CC1 23956971 NZZQZXFGURACNO-UHFFFAOYSA-N 468.579 3.670 0 40 JHAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1S(=O)(=O)N1CCCC[C@@H]1C 24716400 NMHRXQCCFGWMMC-AWEZNQCLSA-N 480.970 3.935 0 40 JHAB CCCn1c(CN(C)Cc2cnn(-c3ccccc3)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 25045692 ZWRAJONFVPBWPK-UHFFFAOYSA-N 466.611 3.514 0 40 JHAB O=C1CN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c2ccccc2N1 26109029 WUAXMHGIRQFZSR-UHFFFAOYSA-N 482.389 3.521 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1C(=O)N1CCOCC1 26117160 BWGLGMBPTVSICE-UHFFFAOYSA-N 461.392 3.989 0 40 JHAB O=C(NC[C@H]1CCCO1)Nc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 27979710 MXEWYMUNQZDPDD-PGRDOPGGSA-N 468.529 3.617 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CCC(=O)Nc1ccccc1Cl 28748817 TXWPFQYVAPCBKB-HSZRJFAPSA-N 451.958 3.644 0 40 JHAB O=C1COc2cc(C(=O)N3CCN(Cc4ccc(-c5cccc(F)c5)s4)CC3)ccc2N1 30181195 YZSUCXZXLSPZDC-UHFFFAOYSA-N 451.523 3.843 0 40 JHAB CC[C@]1(C)Cc2nc3sc4c(=O)n(CC(=O)N[C@H](C)Cc5ccccc5)cnc4c3cc2CO1 32092794 GRXCBPJTYFKCNS-AKJBCIBTSA-N 476.602 3.995 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)[C@H]1c1ccc(OC)cc1 32747377 WLMVUBAJBRMZEI-HYBUGGRVSA-N 483.952 3.790 0 40 JHAB O[C@H](COCc1ccc2c(c1)OCO2)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 32751015 IQNOEMKVJNLYOE-CQSZACIVSA-N 452.435 3.737 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(C)c1 33301198 SWDIHJGVZLFQBL-UHFFFAOYSA-N 454.490 3.777 0 40 JHAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2 33541830 GZUVABZPFJHSKM-DJJJIMSYSA-N 479.952 3.601 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCc1ccccc1 35077792 FDBNNYRNSMFEMF-UHFFFAOYSA-N 475.364 3.945 0 40 JHAB COC(=O)[C@@H](CC(C)C)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F 36575470 DLLBMLUHZMUIQV-CRAIPNDOSA-N 454.449 3.553 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccccc4Cl)CC3)nc2s1 41077384 QAJMRVGMWAIHLB-UHFFFAOYSA-N 479.993 3.738 0 40 JHAB CC(=O)N1CCN(c2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 44974623 QCXSKPZSQFLVQC-UHFFFAOYSA-N 459.955 3.805 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1 51357829 CYLQVUKJWVWBDZ-UHFFFAOYSA-N 455.848 3.782 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 57054084 MHHNHKYSYWAIOD-KRWDZBQOSA-N 480.565 3.511 0 40 JHAB COc1cc(OC)c(C2=CCN(Cc3nc(N)nc(Nc4ccccc4C)n3)CC2)c(OC)c1 57731305 MFUGTANCKHAOGB-UHFFFAOYSA-N 462.554 3.821 0 40 JHAB C[C@H](N[C@H](C)c1ccccc1Br)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 58135587 KEPLPZHCFYZPAW-MNOVXSKESA-N 458.278 3.660 0 40 JHAB Cc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc(C)c1I 59294211 QQQSFLPNKFHJRF-UHFFFAOYSA-N 468.316 3.806 0 40 JHAB COc1ccc([C@H](NCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)cc1 62716131 XWGVOLSJJYQQDV-AREMUKBSSA-N 479.602 3.797 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205120 HMVMYOMDYVRKBZ-DEOSSOPVSA-N 483.012 3.950 0 40 JHAB COCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(F)ccc21 100872655 FMLCTHGTLLCCEK-JZJYNLBNSA-N 456.280 3.834 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 101467545 PALNRDLUJQCCEN-LPQSXTOPSA-N 490.556 3.969 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)C(C)(C)C)[C@@H]2C1=O 103513443 KRFDNMSIZGUOFU-DXBBTUNJSA-N 458.514 3.604 0 40 JHAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1ccc2c(c1)OCO2 103828820 DABRPSOHFKOXEU-FQEVSTJZSA-N 454.504 3.884 0 40 JHAB COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 103939228 VPHMTPPTWZZVJI-FMERGGRFSA-N 456.564 3.829 0 40 JHAB CC[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)C(C)C 104185871 QYIURQHUQVHWLF-UPTFUJEISA-N 482.687 3.900 0 40 JHAB CN(C)CCN(Cc1ccccc1)C(=O)[C@@H](C(=O)c1ccc(Cl)cc1)n1ccccc1=O 199425066 ZOCPTWARUDMZGD-HSZRJFAPSA-N 451.954 3.516 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222406895 LSDZPJVEKWTBNL-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)cc1Cl 222534821 ZZPZKNQCYQOODT-CYBMUJFWSA-N 465.984 3.998 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223063651 QOMQHUSQKOUSQX-VWLOTQADSA-N 493.629 3.744 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223247858 ODXKHYXUOBBACT-KBXCAEBGSA-N 454.976 3.779 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1 223410901 NXHQZTUWJDCCDH-UHFFFAOYSA-N 462.568 3.837 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCC2)cc1 224073218 HWVHKMPGTZUHSB-GOSISDBHSA-N 452.551 3.833 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 224387474 HLLKTTKGKNNCTH-DEOSSOPVSA-N 472.651 3.809 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 224584366 RPYXFZNCBOTKQL-XMMPIXPASA-N 477.605 3.951 0 40 JHAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1c(F)cccc1Cl 224839539 HXGJHLQLADEWPI-AWEZNQCLSA-N 475.007 3.692 0 40 JHAB Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCCC1 224995891 OETUYMRVTODBLA-UHFFFAOYSA-N 457.596 3.649 0 40 JHAB COc1ccc(CCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1OC 225528144 DYKCPEFPRXSZSW-SILNSSARSA-N 496.585 3.912 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225565545 RYUALMFDNJZCER-ZJSXRUAMSA-N 487.666 3.792 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 257244318 IKTRYEUAEYKGHE-SANMLTNESA-N 470.013 3.806 0 40 JHAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc(NC(C)=O)cc4Cl)C[C@H]23)cc1 257262695 LMLXUSRKQRYBRY-TZBSWOFLSA-N 499.011 3.582 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)c1 260825559 HRCGFMTUAOWFCT-OAHLLOKOSA-N 451.386 3.664 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 261012145 UOMFUPVTGBIITK-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(c2ccccc2)CC1 408532360 OCWHCOQKQRUEDQ-QGZVFWFLSA-N 482.433 3.743 0 40 JHAB COc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 408591378 LSELNNKZFVBAEK-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)OC)cc3)C2)cc1Cl 408616608 AJOIKWMQPIPIQJ-INIZCTEOSA-N 480.970 3.565 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)sc2c1CCC2 408617146 HWCLXTYGFXDMMM-UHFFFAOYSA-N 488.562 3.997 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)cc3)C(=O)[C@@H]21 408649221 ZPDPVNGWRAJUKL-OWYLXVTPSA-N 472.541 3.903 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)CC1=O 408655398 HBHWHZIZKWJFEV-KUIWHINRSA-N 458.514 3.655 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c(C)c2)CC1=O 408673627 XGBPHGICMFBPGT-KRZXBLKESA-N 490.556 3.888 0 40 JHAB CCOCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1 409114332 GVEJKDMWWCULAF-UHFFFAOYSA-N 499.427 3.586 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3sc(C)nc3C)CCO2)C1=O 643557626 VDWDIGXWUGQCJK-RUZDIDTESA-N 471.623 3.625 0 40 JHAB COCc1cccc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)c1 643560521 UQOKWBZYGAUISV-MHZLTWQESA-N 450.579 3.977 0 40 JHAB CCn1nc(C)c(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1C 643563321 PHHLGSPSKLJMLQ-GGAORHGYSA-N 488.654 3.767 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2Cc2cccc(c2)C1 643580179 PDHMAXRRFMIXFN-AREMUKBSSA-N 466.622 3.741 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)C2)cc1 2037932404 GDYVSAHUXSEWDB-MUUNZHRXSA-N 479.621 3.920 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@@H]1CCCO1 650504 AKQSZZKBQCJWKC-SFHVURJKSA-N 471.558 3.948 0 40 JHAB Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 2125280 VFTFPHPJMSJPID-IBGZPJMESA-N 469.921 3.825 0 40 JHAB biogenic CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2134758 QKQANAPOAKDCJR-NPMXOYFQSA-N 492.528 3.902 0 40 JHAB biogenic O=C(N[C@@H]1CCCc2ccccc21)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 2663483 SYAMYNPIRMMRAT-RPWUZVMVSA-N 492.597 3.541 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(C(F)(F)F)cc1 3247813 CNOJVLQYVLQMOF-UHFFFAOYSA-N 489.427 3.878 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccnc1 3402995 IXHCEZGLIXJGMH-UHFFFAOYSA-N 456.531 3.715 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccccc3C)c2)cc1 3466497 AVIIDPMUCOOXRR-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc5ccccc45)CO[C@@H]32)cc1 3841978 DSDOSAKOAUVFSG-OLKYXYMISA-N 486.532 3.515 0 40 JHAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@H](C(F)F)C[C@@H](C)N3)sc2c1CC[C@@H](C)C2 8454496 WZXJYSAKOXTCJJ-FOGDFJRCSA-N 453.515 3.904 0 40 JHAB COc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N(C)C)cc1 8735995 RPGWSIPEGYFMLO-SFHVURJKSA-N 468.604 3.614 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 8860731 MRJOSALIBORRIC-UHFFFAOYSA-N 460.559 3.623 0 40 JHAB CC[C@H](N1C(=O)N[C@@](NC(=O)c2cccnc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 8869188 LYHBNLSALYJHJX-INGXEQPISA-N 464.488 3.617 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 8952174 YHAXHZXABWYHDF-UHFFFAOYSA-N 468.531 3.691 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(Cl)cc1 9090945 AMGFMYARLFKWJK-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 9124745 ILRHGSBSZPQGMB-FQEVSTJZSA-N 458.562 3.995 0 40 JHAB COc1ccc(C(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)c(OC)c1 9245834 WHVSGECGGOUVPQ-UHFFFAOYSA-N 466.440 3.660 0 40 JHAB COc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(Cl)cc1 9405299 MCSXPUCYLBUFMU-UHFFFAOYSA-N 467.938 3.628 0 40 JHAB Cc1cccn2c(=O)c3cc(C(=O)N4CCN(c5ccccc5)CC4)n(Cc4ccccc4)c3nc12 9450992 XFGGTYHSJQATFH-UHFFFAOYSA-N 477.568 3.968 0 40 JHAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)c1c[nH]c2ccccc12 9496340 DMAJVIGTBYTCNC-OAHLLOKOSA-N 498.586 3.602 0 40 JHAB Cc1noc(C)c1CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9547536 HFFQIRAIGOACPH-UHFFFAOYSA-N 471.535 3.825 0 40 JHAB COc1c(F)c(F)cc2c(=O)c(C(=O)NCCc3nc(-c4ccccc4)no3)cn(C3CC3)c12 9576139 UKTQYXIRDKNWJA-UHFFFAOYSA-N 466.444 3.646 0 40 JHAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN(c2ccccc2C)S(C)(=O)=O)c1 9591773 MUEVKUKLHDEBGP-UHFFFAOYSA-N 451.548 3.960 0 40 JHAB CCc1ccccc1-n1c(SCc2nc3ccc(Cl)cc3n2CCO)nnc1N1CCOCC1 9609716 VQTVSYUWMDQHSD-UHFFFAOYSA-N 499.040 3.954 0 40 JHAB O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9612966 WLOYWHREALDEFA-UHFFFAOYSA-N 487.984 3.920 0 40 JHAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9618844 IXNVQMZAFTULBA-UHFFFAOYSA-N 477.999 3.640 0 40 JHAB Cc1ccc(CCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1 9831333 TUXVEGNEZGEDRA-UHFFFAOYSA-N 483.547 3.832 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)c1 9934312 RSNRNGBFBKSBAE-JOCHJYFZSA-N 491.500 3.831 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc12 10058486 BJNFGPKQQAXHGO-UHFFFAOYSA-N 452.565 3.681 0 40 JHAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c1 10216655 QQBFQCRXZKMKLC-AFMDSPMNSA-N 477.517 3.581 0 40 JHAB COC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc(C(=O)OC)c1 10314349 BXFRYKNGSSOTMI-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(Br)cc3)o2)cc1 10475643 SXHZFDMXUBISJM-UHFFFAOYSA-N 462.325 3.940 0 40 JHAB CCCn1c(CCC(=O)NCc2ccc(F)c(C)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 10552478 IQNFTOBLWYQABO-UHFFFAOYSA-N 486.613 3.927 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccccc1Br 11621219 ZZKIEDCZMFUASA-UHFFFAOYSA-N 482.400 3.683 0 40 JHAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 11761353 RKPMXXRZOYTTJZ-UHFFFAOYSA-N 468.487 3.630 0 40 JHAB NC(=O)COc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 12429152 ZOPGGOXVAXKCHH-INIZCTEOSA-N 476.963 3.573 0 40 JHAB CCCn1c(CSc2nc(-c3ccccc3)n[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12549975 HMEDYFPNMDLQGU-UHFFFAOYSA-N 498.634 3.545 0 40 JHAB Cc1ccc(CN(C)C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2C)c(C)c1 12783814 AVMBCKAWLREMPN-UHFFFAOYSA-N 465.623 3.780 0 40 JHAB COC(=O)c1sc(NC(=O)CCN(C)Cc2ccc(OC(F)F)cc2)c(C(=O)OC)c1C 12805830 COXIBZRTZHGGDL-UHFFFAOYSA-N 470.494 3.692 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1cccc(OC)c1OC 13010083 UQMXFUKQHKQUGY-UHFFFAOYSA-N 476.595 3.549 0 40 JHAB CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 13085064 WPILMNNGHOXICJ-XMMPIXPASA-N 470.013 3.932 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498551 VPOUBPUVBNUTGQ-VWLOTQADSA-N 488.592 3.786 0 40 JHAB CCOCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13507884 XCKYKMHEQFENKI-RUZDIDTESA-N 483.609 3.763 0 40 JHAB COc1cccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1 13509633 GBNZNJHPQVSQQU-UHFFFAOYSA-N 472.611 3.657 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 13591774 FJNXKKSNEWSWGE-YRIIQKNPSA-N 490.563 3.952 0 40 JHAB COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc(C(C)C)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC 13608216 DQRQPRCSBVSCTF-OHAZUCAYSA-N 478.545 3.761 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1C 13670775 VBEGEYMJPPJFJI-HNNXBMFYSA-N 452.960 3.927 0 40 JHAB COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13942472 UKVMSMWASVTFQK-UHFFFAOYSA-N 488.606 3.914 0 40 JHAB O=C(Nc1ccccc1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14242401 YEFVLZAULAJQJQ-UHFFFAOYSA-N 478.570 3.819 0 40 JHAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 15383263 PUPYEJJKNUYFNT-OAHLLOKOSA-N 490.935 3.547 0 40 JHAB CCOC(=O)C1CCN(CC(=O)N(C)Cc2ccc(OCc3ccccc3)c(OC)c2)CC1 15487498 XDXDAKFNUFZSIQ-UHFFFAOYSA-N 454.567 3.508 0 40 JHAB O=C(c1c(F)cccc1Cl)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15972767 YBDUZUYCNRRYQB-UHFFFAOYSA-N 460.962 3.614 0 40 JHAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2cc3c(cc12)CCC3 16631353 GBOAVMVSANTGAV-QFIPXVFZSA-N 463.530 3.961 0 40 JHAB COc1ccc(-c2cc(C(=O)NCc3cccs3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992858 LREDVBUSCQLXMP-KRWDZBQOSA-N 496.614 3.766 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(O)cc4)nn32)cc1 17243565 KULMOIQGCCCSIE-JOCHJYFZSA-N 454.490 3.982 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc4nsnc34)cc2)cc1 19079891 JXZDFGHLVDXMKQ-UHFFFAOYSA-N 498.586 3.933 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20043340 MVPARAXLBBQITL-UHFFFAOYSA-N 470.547 3.579 0 40 JHAB Cc1csc2nc(COC(=O)c3cccc(NC(=O)COc4ccc(F)cc4)c3)cc(=O)n12 21633082 VMJIAEPWRZOWHY-UHFFFAOYSA-N 467.478 3.578 0 40 JHAB COc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1OC 23109090 QMUJJRLXORFPMU-UHFFFAOYSA-N 495.561 3.759 0 40 JHAB Cc1ccc(C)c(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)c1 23126224 YEFZAIJWLXCHTE-UHFFFAOYSA-N 495.583 3.663 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cc(C)ccc4C)c3=O)n2)cc1OC 23126336 VRVWMYTZCHDCLA-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB COCCn1c(Cc2ccccc2)nnc1SCc1nnc(C(=O)NCc2ccc(F)cc2)s1 23138324 PWFIUVDRQWPYIP-UHFFFAOYSA-N 498.609 3.728 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)cc2)CC1 23967643 HVHZFNOZZUYHBR-UHFFFAOYSA-N 498.674 3.675 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)NC(=O)N[C@@H]1C 23967790 KDMCBFGJPCVZHK-OAHLLOKOSA-N 475.501 3.586 0 40 JHAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 24613606 DTRUUXSFSCLXJN-UHFFFAOYSA-N 470.950 3.677 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1)c1nc(N)nc(N(C)C)n1 24983859 OEDUOKXBTGFWGI-OAHLLOKOSA-N 451.600 3.974 0 40 JHAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2csc(COc3ccc(Cl)cc3)n2)CC1 25920760 KGQMQDNJMIZASL-QFIPXVFZSA-N 485.993 3.860 0 40 JHAB O=C(OCc1cc(Cl)c2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2F)CC1 26051383 JYYNFADFLPUKDM-UHFFFAOYSA-N 451.853 3.985 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110036 XIHNRXOJSXEOPC-AWEZNQCLSA-N 471.362 3.903 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](C)SCc1nc3sc(C)c(C)c3c(=O)[nH]1)CC2 31239295 MHGXVSDAMHNVHW-CQSZACIVSA-N 473.620 3.825 0 40 JHAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2ccc(Cl)cc2)c(C(=O)OCC)c1C 32109321 MJWTWQWSDQHLRO-UHFFFAOYSA-N 484.983 3.955 0 40 JHAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1 32850847 QMFCJXJRDILKAI-UNMCSNQZSA-N 488.009 3.592 0 40 JHAB CCOc1ccc2nc(Nc3nc(-c4cnc(N5CCCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 39383757 OYFMEGOZDXHGHA-UHFFFAOYSA-N 458.526 3.529 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(S[C@@H]3C[C@@H](C)OC3=O)nc2c1 39977683 UAYJZSNSSVJCJB-KZULUSFZSA-N 458.923 3.681 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1 49008876 FDVUIOQJPBYAFB-UHFFFAOYSA-N 469.954 3.874 0 40 JHAB CCOC(=O)[C@@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Cc1ccccc1 62577308 CBWIJMLKAKNXND-HXUWFJFHSA-N 486.615 3.630 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(Cl)c1 67219258 HOTFFSWQJHEZCE-UHFFFAOYSA-N 478.871 3.953 0 40 JHAB CCOC(=O)c1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67293866 NDUXOBLIPQUMOR-ADKFBQBXSA-N 450.491 3.759 0 40 JHAB Cc1nc(-c2nc(C(=O)N3CCC(N(C)C)CC3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155195 AIAKAMKDDGWXAG-UHFFFAOYSA-N 478.547 3.999 0 40 JHAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101420928 IYQGKCNIQYSHMS-JPKZGUTDSA-N 465.347 3.806 0 40 JHAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@@H]1c1ccc2c(c1)OCO2 103828826 MGSXTGQPBLRZFN-OAQYLSRUSA-N 453.520 3.625 0 40 JHAB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1 108277972 LPDBBWUHOMYZRL-YBFXNURJSA-N 490.468 3.849 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 223503068 ALNJSWRWPYSUIQ-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223675767 GMKSFPYHOQCSKC-FGZHOGPDSA-N 465.531 3.664 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 224100742 XPAHXVBIVIRFSX-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB Cc1ccc(OCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1C 224371659 WWFDZBVOVNIMNA-UHFFFAOYSA-N 454.523 3.813 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cc(C)ccc3OC)S(C)(=O)=O)cc2)cc1 224766376 BMCQUHBKYUDPEI-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(OC(F)(F)F)cc1 224895201 MRBQFKBFYAGSET-UHFFFAOYSA-N 472.485 3.950 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)c3cc(N(C)S(C)(=O)=O)ccc3Cl)ccc21 225174572 NZPZZYYPBBPQAV-UHFFFAOYSA-N 453.973 3.945 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl 225470350 QRAYLTGUDIUXKW-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 225688518 JCQLMUYBVGOATO-UHFFFAOYSA-N 463.987 3.662 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 248172752 XHWPLGQVCVSGEZ-DHZHZOJOSA-N 467.635 3.641 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3ccc[nH]3)C2)ccc1Cl 257203285 APJBXUKBUMVXNN-VWLOTQADSA-N 459.034 3.802 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)cc1NCc1ccncc1 257234559 GUDFHGXSODFBNU-HSZRJFAPSA-N 455.562 3.981 0 40 JHAB Cc1cc(Nc2cc([C@@H]3CCCN(C(=O)CN(C(=O)C4CC4)c4ccccc4)C3)nc(C)n2)[nH]n1 257236775 HDTAZQBZHOLQTL-HXUWFJFHSA-N 473.581 3.709 0 40 JHAB CCc1ccc(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(N)=O)CC2)cc1 257262648 LMFSJZCVLGGOKF-UHFFFAOYSA-N 465.015 3.936 0 40 JHAB CC(=O)NC1(CC(=O)N2CCC[C@H](Cc3cc(Nc4cc(C)n[nH]4)nc(C)n3)C2)CCCCC1 257275381 NPCRYDIRQCVHMW-HXUWFJFHSA-N 467.618 3.570 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC(c3cncc(-c4nccn4C)n3)CC2)ccn1 257287229 PPCNQXUPYOPZIO-UHFFFAOYSA-N 468.561 3.891 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3cccc(Cl)c3)CCO2)CC1 257341253 ZJNXILZQPGDMDA-RUZDIDTESA-N 492.447 3.808 0 40 JHAB O=C(c1nc([C@H]2CCCN2C(=O)c2ccccc2)n2ccccc12)N1CCN(c2ccncc2)CC1 306129675 IJGCCFQPSDPSRL-XMMPIXPASA-N 480.572 3.669 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1 408574134 CJTSWPPLJIVSLH-QGZVFWFLSA-N 481.936 3.928 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408593863 NSZNIZWXVUDNCI-UHFFFAOYSA-N 497.583 3.921 0 40 JHAB Cc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccc(Cl)cc1 408616311 GCUODCDHYZFANT-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408639652 GPHMVMLFYOVEBT-HBGVWJBISA-N 464.493 3.772 0 40 JHAB CCS(=O)(=O)N(Cc1ccc(Br)cc1)c1c(C)n(C)n(-c2ccccc2)c1=O 408679810 LONZDHJUUVWWPI-UHFFFAOYSA-N 464.385 3.603 0 40 JHAB CCOC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCN(C)CC3)cc2s1 408748935 JGRYJEMJYLGWLS-UHFFFAOYSA-N 498.630 3.591 0 40 JHAB Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409060471 VSCIOIPZIQXJAO-VTPLCQIWSA-O 481.345 3.913 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cccc(Br)c1 409113143 DQOHXICOWWMHEP-UHFFFAOYSA-N 489.391 3.988 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(Cl)cc2)C1=O 409243986 VYGMEWHVLTVZGX-CPNJWEJPSA-N 450.882 3.671 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)cc2)cc1 409335293 ZYEGFQJQRAVZML-HAHDFKILSA-N 469.497 3.883 0 40 JHAB Cc1cccc(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCCCC3)C2)c1 585287644 ZWBWXJFJALODGP-MHZLTWQESA-N 468.569 3.756 0 40 JHAB COc1cc(CCC(=O)N2CCOCCOc3ccc(C)cc3Cc3cccc(c3)C2)on1 643572645 KZRLQADWJNJUSZ-UHFFFAOYSA-N 450.535 3.953 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCC(=O)OC 660779 JPGUJHAIQUGGMC-RQZCQDPDSA-N 462.861 3.523 0 40 JHAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c2c1 913898 RCWRWXSBFYXRIP-SFHVURJKSA-N 491.407 3.969 0 40 JHAB Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1C 924998 PGPVTXWGMVTIES-GOSISDBHSA-N 484.603 3.520 0 40 JHAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCO3 933049 HLYVSDPSHVBSCH-UHFFFAOYSA-N 499.614 3.830 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(Br)cc(Br)c2O)cc1 2659920 UPPRYFSPRWIYEX-UHFFFAOYSA-N 486.116 3.671 0 40 JHAB Brc1cnn(Cn2ccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)n2)c1 2809518 AXRKGYFATWWVLJ-UHFFFAOYSA-N 482.371 3.855 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2)CC1 3216428 AWDUVVPEFOQHCS-UHFFFAOYSA-N 462.015 3.867 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 3228651 WCSCNCYGSRXDBY-MRXNPFEDSA-N 476.982 3.649 0 40 JHAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2cccs2)c1 3248167 NLTLOLYQDBZZCW-UHFFFAOYSA-N 496.969 3.839 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)sc2c1CC[C@@H](C)C2 3269907 VBKSTHUTWQLFCL-BZQUYTCOSA-N 483.590 3.845 0 40 JHAB CCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3351166 CLRZYGJEHCJOEM-UHFFFAOYSA-N 492.553 3.706 0 40 JHAB CCCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1OC 3636434 SRLLTSBBWLBWDV-NRFANRHFSA-N 462.568 3.714 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6074706 BNUWTFWEHRADHA-OAQYLSRUSA-N 496.568 3.819 0 40 JHAB O=C(NC1CCCC1)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1 6550714 OPWSZHPZQNYNFX-NRFANRHFSA-N 496.618 3.885 0 40 JHAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 8599077 TYFIBLRLWWOXQD-UHFFFAOYSA-N 483.594 3.756 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4c(s3)CCC4)cc2)cc1 8744903 KRATVUSIYUNJSA-UHFFFAOYSA-N 457.577 3.783 0 40 JHAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8826041 PGBAQWMNDFJOOA-UHFFFAOYSA-N 466.485 3.868 0 40 JHAB COc1cc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc(OC)c1 8834356 JZOZKYWTVFLBPM-QHCPKHFHSA-N 470.522 3.597 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)c1 8918881 LTGKKMVWOXEXAM-UHFFFAOYSA-N 486.521 3.763 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N(C)Cc4ccccc4N4CCOCC4)c(=O)c23)cc1 8966406 HUGABNLELFDACB-UHFFFAOYSA-N 488.613 3.929 0 40 JHAB C[C@@H](C(=O)N1CCc2ccccc2C1)N1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9396765 BWMMOISDOVODNE-NRFANRHFSA-N 467.569 3.736 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c1 9439928 VYVSRSBARXHUEP-UHFFFAOYSA-N 481.574 3.550 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)c1ccc2c(c1)CCCC2 9494727 PYENJEQBFFOUDM-MYYSRTQBSA-N 484.394 3.972 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2Br)n1N)c1ccc(F)cc1 9508469 IDQDIWFEWGSMNO-LLVKDONJSA-N 450.337 3.530 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1Cl 9525807 OXQVOAJANOQBOX-UHFFFAOYSA-N 450.727 3.993 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(OCc4ccccc4)cc3)C2=O)cc1 9631285 SSDGSZQHOFNXCN-AREMUKBSSA-N 459.502 3.680 0 40 JHAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCC1 9699638 NJFUQJLUWKJWBW-UHFFFAOYSA-N 477.586 3.962 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 9746347 NADIGDPAMAVFKQ-JOCHJYFZSA-N 485.650 3.917 0 40 JHAB Cc1cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1Cl 9780836 VEAYSQCWVLDVPT-UHFFFAOYSA-N 494.997 3.692 0 40 JHAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(Cc2ccco2)CC1 9852728 HHXNRPKFZADNII-UHFFFAOYSA-N 465.984 3.753 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)c2)cc1 9866935 MWXHPKBFEUFTNT-UHFFFAOYSA-N 463.559 3.853 0 40 JHAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)C1=O 9884075 PDRYGMWNUSIWDO-VWLOTQADSA-N 483.590 3.990 0 40 JHAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(Br)o2)c1 9908020 PEOGHHDFMHLSQZ-UHFFFAOYSA-N 450.333 3.613 0 40 JHAB CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC 10111049 CTIYBKDASJMLMI-UHFFFAOYSA-N 460.596 3.631 0 40 JHAB COCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C(F)(F)F)cn1 11270409 NURMCOZPYOXTPK-UHFFFAOYSA-N 485.528 3.877 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C 12624106 VPXSGJWWRYYGAX-UHFFFAOYSA-N 462.524 3.719 0 40 JHAB CCOc1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1OCC(=O)N1CCOCC1 12632483 LDDBFSCZJARVMD-UHFFFAOYSA-N 474.557 3.842 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)N2CCC(Cc3ccccc3)CC2)c1 12744221 JBYVMGLWYUTMOU-UHFFFAOYSA-N 473.639 3.619 0 40 JHAB O=C(COc1ccc(F)cc1Cl)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12813066 GMFIJPCFGLGCGW-UHFFFAOYSA-N 452.935 3.909 0 40 JHAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)o2)cc1 12852492 YTYCFPHEYYRGOK-GOSISDBHSA-N 489.619 3.935 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nc3ccccc3s2)CC1 12887797 NGPOOGGTPMVJDK-UHFFFAOYSA-N 454.621 3.788 0 40 JHAB COc1cccc(CNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)C(C)C)c1 12889420 MBICJPTVTGATQB-BKSPAHHJSA-N 481.618 3.501 0 40 JHAB biogenic O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12909626 MWNGIKPPWGHUPT-UHFFFAOYSA-N 482.524 3.791 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21 12939773 LZHCSCFTAAKCRG-CQSZACIVSA-N 464.349 3.985 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1C 12986754 BKACIKBPXZPWAK-FQEVSTJZSA-N 458.580 3.774 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1 13040432 QECLKULDOVLBBV-UHFFFAOYSA-N 454.504 3.545 0 40 JHAB CCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1 13505540 VDRKTHSDTSWDFO-QFIPXVFZSA-N 450.587 3.596 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccc(F)cc1 13508322 YPGQKRTYGUKGGK-SANMLTNESA-N 489.551 3.670 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCCN2CCCC2)cc1 13670316 SFILUNYRIWOUTM-UHFFFAOYSA-N 450.004 3.522 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 13685945 BHHHNEYWNXWXRS-IBGZPJMESA-N 451.976 3.662 0 40 JHAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 13949460 WHVLVVHETFXCRO-IRXDYDNUSA-N 459.593 3.987 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 14155336 ZISAHHLAYUPZAV-CABCVRRESA-N 451.976 3.662 0 40 JHAB O=C(CNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1)NC1CC1 14247157 VCYYEVADWPIFCJ-UHFFFAOYSA-N 498.004 3.744 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3csc(C)n3)CC2)cc1 14380869 FYXOKIAGLSCCEX-UHFFFAOYSA-N 484.647 3.625 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 15020355 QTIIEFWOHVLDPE-KDURUIRLSA-N 469.607 3.946 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@@H]2c2[nH]c3ccccc3c2C[C@@H]1C(=O)NCc1ccccc1 15968132 ZCRQBSQAXIRJML-BWKNWUBXSA-N 467.525 3.971 0 40 JHAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16347746 MTIAPKMMLIIFKF-YMSBRDKKSA-N 476.598 3.849 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 16682351 ALMQYCRXZFJAFH-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 17298740 WDXVXONFFPGHLO-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(-n2ccc3c(cnc4c(-c5ccccc5)c(C)nn43)c2=O)c1 19818807 ZJWBXKWYDMNOPU-UHFFFAOYSA-N 468.469 3.582 0 40 JHAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 19868581 RUEHNDHEKGPJDV-UHFFFAOYSA-N 459.370 3.991 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20011347 MEHBMGBRSXAIDJ-GOSISDBHSA-N 490.622 3.913 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)ccc2s1 20016051 SKBMYQUOTCFLOO-NSHDSACASA-N 452.941 3.647 0 40 JHAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(C(=O)O)c1 20153419 ZBSHMKRFWWSZOW-UHFFFAOYSA-N 453.314 3.605 0 40 JHAB O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463280 TZLHMLJPTVWZGS-GOTSBHOMSA-N 467.585 3.520 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCCC4=O)cc3)Oc3ccccc32)cc1 20495365 FENFUJKTPIXIMX-DEOSSOPVSA-N 491.569 3.717 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)cc1 21842000 DEAOYJAOCYZXFX-AREMUKBSSA-N 457.486 3.597 0 40 JHAB COc1cc(CN[C@H](C)[C@@H](O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 22108416 BEGYHYMLVWORMA-NIYFSFCBSA-N 459.550 3.770 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1C 22268445 IGDIBDIVEZDOBM-QFIPXVFZSA-N 468.575 3.931 0 40 JHAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCN(Cc2ccccc2)CC1 22808356 TXQBPARCOSAIAF-UHFFFAOYSA-N 487.625 3.960 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC[C@@H]1COc2ccccc2O1 23983696 PYRNWCLHWFTZJP-LJQANCHMSA-N 477.521 3.517 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccc(N(C)S(C)(=O)=O)cc4)cs3)CC2=O)cc1 24092085 QYYRSZODVHYCGD-KRWDZBQOSA-N 484.603 3.506 0 40 JHAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1ccc(Cl)cn1 25065816 JBLRLOJLCOFQOL-CQSZACIVSA-N 488.953 3.746 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccccc1SC(F)F 25789289 XEVWRRVVXVNXMX-UHFFFAOYSA-N 451.495 3.672 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-n1cccc1 27526657 CDWZIBRZTYVMMY-UHFFFAOYSA-N 463.519 3.584 0 40 JHAB CSCc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 29644536 NEXNUYHKOSLPBH-UHFFFAOYSA-N 454.621 3.959 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1OCC 30862931 DGQGRLPIJHWFEC-SFHVURJKSA-N 460.596 3.901 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 30866703 XLIZPTNOMORSSJ-OSPHWJPCSA-N 482.558 3.538 0 40 JHAB CCCC(=O)Nc1ccc(OC[C@H](O)CNCCc2ccc(OC)c(OC)c2)c(-c2ccno2)c1 31561755 CGUIWXDBHIFQJV-HXUWFJFHSA-N 483.565 3.669 0 40 JHAB in-man COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4ccc(CO)cc24)CC3)cc1OC 31816486 GKHYRYBLILDQHG-QHCPKHFHSA-N 479.558 3.985 0 40 JHAB CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCCc2ccccc21 32555073 WAUGBFIJLNKWHW-NTKDMRAZSA-N 457.477 3.591 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)CC2=O)c1C 32769000 ZXPQEYQBMQJQRQ-SFHVURJKSA-N 460.500 3.809 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1 35375649 OZXUELISYIIBOP-YDXRHMNESA-N 490.563 3.952 0 40 JHAB CC(C)c1ccc([C@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCOCC2)cc1 35671578 FZLKNMPZSXWTBV-KRWDZBQOSA-N 470.620 3.699 0 40 JHAB CC(C)c1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1 36685861 QTUXFNCTYVVNJW-UHFFFAOYSA-N 464.547 3.956 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1OC 41086155 FSLUQUKBJSHVMF-UHFFFAOYSA-N 484.563 3.808 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)cc1 44902487 KEJFUNNDJDPXBJ-UHFFFAOYSA-N 479.558 3.899 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)c2c(c1=O)CCCC2 46027762 FCUNXKBBRFAJJQ-UHFFFAOYSA-N 469.563 3.627 0 40 JHAB O=C(Cn1nc2c(SC3CCCCC3)nccn2c1=O)Nc1cccc(C(F)(F)F)c1 49008985 WYFRCQAIBWCSKX-UHFFFAOYSA-N 451.474 3.973 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc6c(c5)CCC6)nc34)n2)c1 57503198 HRFUZJBYTSDRFP-UHFFFAOYSA-N 466.501 3.649 0 40 JHAB COc1cccc(CNC(=O)CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)c1 64590608 DAEVNTVJEKTEMU-UHFFFAOYSA-N 497.627 3.633 0 40 JHAB CC(=O)N1c2ccc(S(=O)(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)cc2C[C@@H]1C 84718081 BYGVSVASKWGEMI-INIZCTEOSA-N 462.015 3.580 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cc(C)c(Cl)cc3OC)c2)CC1 95924691 YKUMCTDXWGWFIB-UHFFFAOYSA-N 486.421 3.889 0 40 JHAB O=C(c1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 103459896 COKPZRLPVOQTPL-UTCUMILBSA-N 462.933 3.587 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 108242930 WPYYYBQUHAEWAG-HNNXBMFYSA-N 457.379 3.719 0 40 JHAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 139104089 NFTSDEASCJEZDK-ZYHUDNBSSA-N 483.878 3.885 0 40 JHAB CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881118 QRIQOCDKSLKOPQ-QGZVFWFLSA-N 450.938 3.818 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223238576 NWFFTQODYNPIHM-JOCHJYFZSA-N 487.666 3.792 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223597350 VWFOPILCJFORCA-HSZRJFAPSA-N 463.578 3.787 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 223786726 SBMHIDWIKLYKNL-UHFFFAOYSA-N 462.587 3.686 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(C)c2)cc1C(=O)N1CCCCCC1 224037024 DDLJIXALCYTVOW-UHFFFAOYSA-N 460.596 3.686 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224691259 QJXDFTMXSUWAFW-VWLOTQADSA-N 487.666 3.932 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224799708 CPPORCSKWYZSJU-HSZRJFAPSA-N 490.069 3.794 0 40 JHAB CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1 224908573 JAIJTZJIMWIKSS-SFHVURJKSA-N 490.632 3.944 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 225497916 LLCISPAVUKDFJD-UHFFFAOYSA-N 474.939 3.727 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225626896 MHMGMKYWNFQXST-RYQLBKOJSA-N 494.419 3.576 0 40 JHAB CS(=O)(=O)N[C@H](CC(=O)NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 225949377 HOTHDNBJVJOROG-LJQANCHMSA-N 481.405 3.750 0 40 JHAB COCCn1cnc2cc(C(=O)N3[C@H]4CCCC(=O)N[C@@]4(C)C[C@H]3Cc3ccccc3)ccc21 257211968 CBIMFQRQKAZOGW-QURRFSBHSA-N 460.578 3.567 0 40 JHAB Cc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)c1 257224204 FASLBAILTYZLLL-OAQYLSRUSA-N 459.550 3.829 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4[nH]ncc4c3)C2)cc1OCc1ccccn1 257281492 OPLVLLFKCQJHFK-FQEVSTJZSA-N 472.545 3.877 0 40 JHAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@H](C)C2)n1 260735386 HBKUGFXXEODYPQ-IBGZPJMESA-N 453.660 3.734 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260748002 PFWBEAALNQOZDQ-OAQYLSRUSA-N 495.645 3.856 0 40 JHAB CS(=O)(=O)N(CC(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21)Cc1ccccc1F 260811019 MHDABBJCXAAWEU-NRFANRHFSA-N 460.571 3.930 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 261030604 XDNJWSGCDIERHY-OALUTQOASA-N 494.057 3.746 0 40 JHAB COc1ccc(OC)c(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2ccc(C(F)(F)F)cc2)c1 408554774 FKBVQQAKTYOWTQ-LJQANCHMSA-N 459.428 3.895 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1 408590002 IPMWPNAGBLAOPF-UHFFFAOYSA-N 486.521 3.748 0 40 JHAB COc1cccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)c1 408606511 KNOARPMIPOXWRS-UHFFFAOYSA-N 493.629 3.856 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)c1 408607339 KAAXZIWBPYTWBL-MRXNPFEDSA-N 462.568 3.721 0 40 JHAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3)C2)c1 408615542 QLMKWJVRIQDCFV-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 408644685 HYAWNRCKAOTCAQ-GFCCVEGCSA-N 469.719 3.534 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=C3N=CNN32)cc1Br 408704430 NHLCJQQUGHMRJR-LJQANCHMSA-N 454.328 3.938 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408949905 SQIDBDZHXMXOFB-JZVSFUAJSA-N 489.380 3.724 0 40 JHAB COC(=O)C(=Cc1cc(Br)ccc1OCC(=O)Nc1cccc(C)c1)C(=O)OC 409041589 KBQZCDYLWICPHK-UHFFFAOYSA-N 462.296 3.504 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)c2ccc(F)cc2)cc1 409411310 FUIMHNBRFSDSGS-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB CN1C(=O)C2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)C[C@H]1Cc1ccccc1 585262134 VGTVGMPKSGQHRG-XMMPIXPASA-N 464.581 3.956 0 40 JHAB Cc1ccccc1O[C@@H](C)C(=O)N1CCN(C(=O)c2ccccc2OCc2ccncc2)CC1 1629033105 PZXVKKRMCLIJLT-NRFANRHFSA-N 459.546 3.721 0 40 JHAB CCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1C[C@]3(CO[C@H]21)CN(C(=O)CC(C)C)CCO3 2037872801 VTYIMSZYOXGDFP-JNXIGMILSA-N 475.582 3.823 0 40 JHAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2634858 XAJHKBLUQBVPIO-UHFFFAOYSA-N 481.361 3.739 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3244909 IMVFDFVXNXOQLN-LJQANCHMSA-N 490.581 3.568 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1 3263652 OUSRIGABFILXPZ-UHFFFAOYSA-N 492.553 3.826 0 40 JHAB O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 3279088 IONWFGIWECPFDN-UHFFFAOYSA-N 491.569 3.800 0 40 JHAB CCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2c1=O 3338383 CSIFNNVYSMUYIX-UHFFFAOYSA-N 453.804 3.884 0 40 JHAB CCc1ccc(-n2c(SCC(=O)NC(=O)NCc3ccco3)nnc2-c2ccncc2)cc1 3426063 ARNLVIMSQVXDOC-UHFFFAOYSA-N 462.535 3.603 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)cc1 3434652 DYGIFBZMIRJBQJ-FOCLMDBBSA-N 466.515 3.903 0 40 JHAB aggregator COc1ccc(C)cc1NC(=O)[C@H](OC(=O)CCNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 3484987 MMIXWUCBHUHQIH-RUZDIDTESA-N 496.585 3.904 0 40 JHAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 4175417 OQWIBYPBNSVGEC-HDLCADABSA-N 485.923 3.958 0 40 JHAB CCOc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](CC)C(=O)NC2CCCC2)cc1 6631776 GHUNQXJKWRBLPU-NRFANRHFSA-N 480.569 3.511 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 8677070 GYTJISHWWXBYNU-HXUWFJFHSA-N 454.552 3.545 0 40 JHAB O=C(NC(=S)N1CCCC[C@@H]1c1cccnc1)c1ccccc1I 9075942 HIAVWXLISZCDCH-MRXNPFEDSA-N 451.333 3.928 0 40 JHAB CCC(C)(C)c1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191098 MGFBZQAYKPDQPS-SFHVURJKSA-N 483.638 3.764 0 40 JHAB CCOC(CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)C[C@](C)(CC)OC3)OCC 9345320 ZBIBUKLCDDXLLP-FQEVSTJZSA-N 462.601 3.623 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1 9373303 YSAYRVADEUPXRL-UHFFFAOYSA-N 490.484 3.909 0 40 JHAB CC[C@H](Sc1nc2nccnc2c(=O)n1Cc1ccc(OC)cc1)C(=O)Nc1ccccc1F 9405172 JNCHRYLNWKQBIM-IBGZPJMESA-N 479.537 3.892 0 40 JHAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)Nc1nccs1 9410094 MMDBQLGRUVQQNH-RZQQEMMASA-N 458.609 3.661 0 40 JHAB O=C(c1ccccc1COc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9449227 GVDYMEPHNQQTDK-UHFFFAOYSA-N 450.560 3.553 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cncn1-c1ccc(F)cc1 9467587 UGXGLSULCQWTMI-UHFFFAOYSA-N 494.504 3.836 0 40 JHAB CCn1c(SCC(=O)N(Cc2ccccc2)c2cccc(C)c2)nnc1N1CCOCC1 9582837 DVNZFONYLCLISM-UHFFFAOYSA-N 451.596 3.769 0 40 JHAB Cn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2scc(-c3ccccc3)c2c1=O 9585523 GKURKOOLNJNEHH-UHFFFAOYSA-N 463.540 3.968 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccccc2F)c1 9631551 VHXWIHGGRNMJGI-UHFFFAOYSA-N 464.540 3.850 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC(=O)NCc1ccccc1 9632853 MGPABMZQCOFFGA-UHFFFAOYSA-N 462.506 3.643 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N3CC[C@H]4CCCC[C@@H]4C3)nnc2N2CCOCC2)c1 9781308 DKOAPNWANJBCQD-WOJBJXKFSA-N 455.628 3.543 0 40 JHAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3ccccc3c2=O)cc1 9857255 DIBVSJUKBYQFDN-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB COC[C@H](C)n1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2ccccc2c1=O 9884103 XGMUFJLLNJVFKQ-ZDUSSCGKSA-N 487.603 3.672 0 40 JHAB Nc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2-c2ccccc2)cc1 10059450 ZHSXJPFXUALGTB-UHFFFAOYSA-N 470.602 3.957 0 40 JHAB CCOc1ccccc1CCCNC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10111033 UYIDOHMQERZZFI-MRXNPFEDSA-N 469.003 3.651 0 40 JHAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 10112344 QJZFPJBSALJWIV-UHFFFAOYSA-N 474.579 3.853 0 40 JHAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NCCC)cc2)CC1=O 10462352 UZKRVBLUKNVEAX-IBGZPJMESA-N 464.566 3.666 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 10542035 SPHRWMOCDSNGCP-UHFFFAOYSA-N 485.389 3.600 0 40 JHAB O=C(NCC1(c2ccccc2)CCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 11193695 TYZWDZRRZZFBQV-UHFFFAOYSA-N 452.620 3.814 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3cc(CC)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 12062524 PWBNGELHGRWSLF-HXUWFJFHSA-N 453.560 3.747 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccc(Cl)cc1 12532023 GCAVRGDKYBMZCS-LJQANCHMSA-N 483.417 3.747 0 40 JHAB Cc1ccc(Nc2nc(N)nc(COC(=O)[C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)n2)cc1 12557438 DYKYADYXHBDFSN-CQSZACIVSA-N 486.454 3.621 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(C)c1 12684877 KOFCFUDAHOEGNU-UHFFFAOYSA-N 454.530 3.739 0 40 JHAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)n(-c2ccc(F)cc2)n1 12734946 DHDKMDQYYMBLIP-UHFFFAOYSA-N 463.435 3.848 0 40 JHAB O=C(N[C@@H]1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12896939 OIYJKWZPJDJIQG-GOSISDBHSA-N 452.548 3.719 0 40 JHAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c12 12904806 QVJRKUXUVRKGES-UHFFFAOYSA-N 455.990 3.890 0 40 JHAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 12915044 OYVFWFRNGXUNFJ-UHFFFAOYSA-N 456.451 3.540 0 40 JHAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13101199 ZVRSYJWMHXIYQA-QFIPXVFZSA-N 487.528 3.954 0 40 JHAB CNC(=O)[C@@H]1CN(C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c2ccccc2O1 13164102 KTCKUSWBPIXVGI-IBGZPJMESA-N 450.495 3.688 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500782 ULCYMRRPFJVIQA-XMMPIXPASA-N 488.592 3.930 0 40 JHAB CC(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1 13501438 VHAIIOAOJGUKLV-RUZDIDTESA-N 478.524 3.944 0 40 JHAB CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)O)c(=O)n3Cc2ccc(Cl)cc2Cl)CO1 13609850 XJSBSSJQHBQNOS-UHFFFAOYSA-N 469.346 3.516 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1OC 13678413 ZIHXDUTZWNAOJF-QFIPXVFZSA-N 488.949 3.952 0 40 JHAB COc1ccc(-c2nc3ncc4c(=O)n(CCc5c[nH]c6ccc(F)cc56)ccc4n3n2)cc1 13728912 TUEBTCXXDOICTG-UHFFFAOYSA-N 454.465 3.978 0 40 JHAB COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)c2ccc3c(c2)NC(=O)CO3)C2CCCC2)cc1 13998989 YMJHSTRFIHHUGL-DEOSSOPVSA-N 465.550 3.677 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1 14244538 LNSCHUSTJIRVRG-QFIPXVFZSA-N 471.579 3.628 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3OC)n(-n3cccc3)c2=S)cc1 16807100 PQNXTEVDWPDDEE-UHFFFAOYSA-N 463.519 3.628 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1 19522998 WDRUEBKEVAZKMC-UHFFFAOYSA-N 466.557 3.986 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1Cl 20460220 KJJJUFWGEGNKBF-HNNXBMFYSA-N 480.970 3.565 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NC[C@H](O)c3ccccc3)nn1-c1ccccc1)C2 20727278 XGKHUUZUQOQCMB-QFIPXVFZSA-N 455.514 3.924 0 40 JHAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)Nc1ccccc1 21129894 UYKGIJKULMHWMC-HNNXBMFYSA-N 484.496 3.677 0 40 JHAB CCOc1ccc(Cc2nc3c4c(ncn3n2)Oc2n[nH]c(C)c2[C@H]4c2cnn(C)c2)cc1OCC 22744031 PEOAGKXOTHGOFR-OAQYLSRUSA-N 486.536 3.563 0 40 JHAB Cc1ccc2nc(-c3ccc(NC(=O)CN4CCCN(CC(=O)NC(C)C)CC4)cc3)sc2c1 22913452 VWDQWCALUWBHHX-UHFFFAOYSA-N 479.650 3.743 0 40 JHAB O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)NCc1ccccc1CN1CCOCC1 23882627 MKTAHQFBZIGODQ-UHFFFAOYSA-N 474.557 3.571 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(C[C@@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)C2=O)c1 24086822 MJOHHIGHIVHFCP-CRRLPVGBSA-N 474.557 3.938 0 40 JHAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 24527755 FGQBCBMGIKAKJT-UHFFFAOYSA-N 451.470 3.867 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(F)c(C)c1)n2CC 24842883 NCEAVSNUNPPRAM-UHFFFAOYSA-N 474.602 3.783 0 40 JHAB COc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27663950 WVDYAGZMDVVMEC-LJQANCHMSA-N 473.522 3.689 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32640028 WOECAGJVVQVLOK-VQTJNVASSA-N 478.039 3.612 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)CC2=O)cc1Cl 32882862 FTEQVDIKAQYQJN-JKSUJKDBSA-N 482.968 3.993 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3ccccc3)C2=O)o1 33779752 NSDCYJLQUUQSSS-PDGQHHTCSA-N 477.429 3.646 0 40 JHAB Cc1cc(C)cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)n3nc(N)c5c(C(F)(F)F)cc(C)nc53)[C@@H]4C2=O)c1 34095350 LICFFSBCOIRQAV-DOCQIZIDSA-N 497.477 3.584 0 40 JHAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 35292619 IHFBAOSVZBZPNN-SFHVURJKSA-N 476.904 3.579 0 40 JHAB CC(C)[C@@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1nc2ccccc2[nH]1 40071949 COJBVYZLOFWXJG-ZEQKJWHPSA-N 459.550 3.765 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)CC(=O)N3)cc1 40399944 XESAAQHGBVJKCC-HNNXBMFYSA-N 453.886 3.548 0 40 JHAB CC(C)Oc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 44946543 STRQWPVTWQAFMV-DEOSSOPVSA-N 466.559 3.747 0 40 JHAB CCOc1ccccc1-c1noc(Cn2c(=O)n(-c3cccc(OC)c3)c(=O)c3sccc32)n1 48986354 PGQAMFSFFVILDS-UHFFFAOYSA-N 476.514 3.720 0 40 JHAB Cc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c(N2CCc3ccccc3C2)n1 57506531 SSFFPRGBXCOVKU-UHFFFAOYSA-N 453.340 3.516 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(Sc3nncn3C)c(Cl)c2)CC1=O 58440998 VLNYCIIWWJJJHC-CYBMUJFWSA-N 457.943 3.620 0 40 JHAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 61943430 UJPDBNVSNRGNTJ-PNOLHXSVSA-N 479.964 3.705 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCc1ccc(F)cc1Cl 67205670 QVQUPFADPORTLV-UHFFFAOYSA-N 475.904 3.521 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)NCCCc3ccccc3)nc(O)c2C1 67291374 QLCSHKJLVFANQN-UHFFFAOYSA-N 478.618 3.590 0 40 JHAB CCN(CC)c1ccc(NC(=O)Cn2c(-c3cccc(F)c3)nc(C)c(CCO)c2=O)c(C)c1 67316962 DAGRLKPPRMAKNC-UHFFFAOYSA-N 466.557 3.686 0 40 JHAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67689653 AACWEBZSFFQLFQ-JOCHJYFZSA-N 489.403 3.905 0 40 JHAB COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 71328650 HXJUZMXDOPPKOH-HXUWFJFHSA-N 465.483 3.725 0 40 JHAB Cc1cccc(C)c1N1C(=O)C[C@@H](N2CCN(Cc3ccc(Br)s3)CC2)C1=O 101490540 GHTKAINVUQHTNE-QGZVFWFLSA-N 462.413 3.577 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C1=O 205680777 OYKZKWQMAMJTEE-UDWIEESQSA-N 484.530 3.621 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 222672492 RYAGSNQOMYSXMN-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223060369 WOTJGOZNASJJJX-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)s2)cc1 223394281 MZVKUQFSMYKNQE-UHFFFAOYSA-N 485.591 3.526 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223489993 ISLHEIACRTYLEP-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 223604270 OHKPNNXMXUBHSU-LJQANCHMSA-N 488.650 3.824 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223675615 GMKSFPYHOQCSKC-VXKWHMMOSA-N 465.531 3.664 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223709327 FZJXOVGYUWOBNV-YADHBBJMSA-N 465.531 3.664 0 40 JHAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 224196835 WZUOLCOMDIZOLV-UHFFFAOYSA-N 485.433 3.868 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1Cl 224601505 QBZUXQFMVGRIPU-LLVKDONJSA-N 460.886 3.588 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225633443 PYTUVUNBMMJOJV-GUGJDKNPSA-N 488.028 3.703 0 40 JHAB CCOc1ccc([C@@H](C)NC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OCC 225750394 UACMZXOQBIRIOP-OAHLLOKOSA-N 451.614 3.927 0 40 JHAB COc1cc(CN(C)C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)cc(OC)c1OC 225850714 SQIUODWEHDECJW-UHFFFAOYSA-N 478.592 3.595 0 40 JHAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247702507 ASURZQRPSMSXKP-LWSSLDFYSA-N 453.473 3.980 0 40 JHAB Cc1cc(C(=O)N2CC[C@H]3[C@@H]2CCCC(=O)N3Cc2ccc(F)cc2)nc(N2CCCCC2)n1 257276731 NUWTXPGRWNDKME-GOTSBHOMSA-N 465.573 3.710 0 40 JHAB COc1ccccc1CN(CC(=O)O)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccccc2OC(C)C)CC1 257339126 ZAHMMBJLQCNNHR-NWSQWKLXSA-N 484.593 3.927 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260727198 ISBMEETXRYWKMM-LJQANCHMSA-N 494.057 3.665 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260940496 IPJBYJLENFOCJB-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261019329 VWYQWBBPDAHTGS-QPPBQGQZSA-N 487.666 3.792 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1F 408555852 HBWQLXAFGYVQQZ-UHFFFAOYSA-N 460.483 3.905 0 40 JHAB O=C(O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 408587894 ALLOSXXKQVRYLF-OVCLIPMQSA-N 465.687 3.659 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408596596 WYUBMVDTYJUDNJ-UHFFFAOYSA-N 486.565 3.706 0 40 JHAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 408596613 SEWWWOUDOHRZQJ-UHFFFAOYSA-N 465.623 3.935 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)c1 408597771 YBROPJMJMHTBRQ-UHFFFAOYSA-N 468.959 3.596 0 40 JHAB Cc1c(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)ccc(Br)c1Cl 408671310 ZCMXGANCXOTGDZ-UHFFFAOYSA-N 479.714 3.860 0 40 JHAB C[C@H](C(=O)NCc1ccco1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408672127 ZOJTZPHAYWUJBT-KXFTWNOMSA-N 495.362 3.878 0 40 JHAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc(OC)c1OC 409017372 NRXGEWMGMRRGBU-UHFFFAOYSA-N 477.355 3.966 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cccc(C(F)(F)F)c1 409109710 JPKLIZPURIJZDO-UHFFFAOYSA-N 495.479 3.633 0 40 JHAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C 409161504 YFGFJKXEEIWENM-UHFFFAOYSA-N 481.622 3.927 0 40 JHAB CC(C)Oc1cccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c1 1565555521 CDQHJYHWICLDDL-GGXMVOPNSA-N 485.584 3.906 0 40 JHAB Cc1ccc(O[C@H]2CN(Cc3ccc(OCCn4c(=O)n(C)c5ccccc54)cc3)C[C@@H]2O)cc1C 1615191585 HGGOUEOEBJFRGP-NSOVKSMOSA-N 487.600 3.660 0 40 JHAB COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCCN2CCOCC2)cc1 900488 HOPYFQVXKQTTQQ-UHFFFAOYSA-N 460.003 3.966 0 40 JHAB CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)Nc3nnc(C4CC4)s3)c2)CC1 2616685 JBNROFHZOONJCJ-UHFFFAOYSA-N 485.429 3.851 0 40 JHAB O=C(OCC(=O)N1CCOCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3317483 RVVVFSPMAIZWBA-UHFFFAOYSA-N 455.308 3.680 0 40 JHAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1OC 3345951 KHBFMPUFHHMHNS-LJQANCHMSA-N 478.501 3.900 0 40 JHAB CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C 3426098 WRFNFMUNJVHPGT-UHFFFAOYSA-N 498.538 3.508 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 3437184 WFUFERVZOQZXNA-UHFFFAOYSA-N 471.579 3.833 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 3656008 CENOOYKENBDTSJ-HSZRJFAPSA-N 457.438 3.981 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 4058055 PHZWBSTZHMMLTI-LJQANCHMSA-N 479.533 3.891 0 40 JHAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(Cl)cc4)CO[C@H]23)cc1 4235836 DKLSMFXSHBLERG-MTQWCTHYSA-N 475.954 3.613 0 40 JHAB biogenic,in-vitro CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC(C)CC3)cc2c1 6197019 NYJNQZPYBNHPSK-RUZDIDTESA-N 488.592 3.792 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21 8713353 SMEUABLUYQQEDC-DEOSSOPVSA-N 499.567 3.979 0 40 JHAB COc1cccc(-n2ccnc2SCC(=O)NCC(=O)Nc2ccc(Br)cc2C)c1 8725603 JTMQVLZKVXNHQN-UHFFFAOYSA-N 489.395 3.799 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)c1 8756316 RWWBDIVRIRFJOK-UHFFFAOYSA-N 490.585 3.825 0 40 JHAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CSc1nnnn1C[C@H]1CCCO1 8770400 DQNNCBIMNPPWDP-MRXNPFEDSA-N 492.399 3.625 0 40 JHAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 8832642 ZXKZCVDZVIKXKF-UHFFFAOYSA-N 459.955 3.934 0 40 JHAB Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nc2ccccc21 8860873 UVOOEOMETRVJBY-UHFFFAOYSA-N 465.000 3.742 0 40 JHAB O=C(NCc1ccccc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 8926166 RIHPVUSKIPRPBV-MHWRWJLKSA-N 469.291 3.858 0 40 JHAB COCCCn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1ccccc1Cl 8989292 APESXOSIGCFULU-UHFFFAOYSA-N 466.007 3.886 0 40 JHAB COc1ccc(CCn2c(N)c(C(=O)OC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1OC 9216322 PXCRVWQEFOFVNM-QGZVFWFLSA-N 476.533 3.762 0 40 JHAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9309813 MNWPLQCHKQSOJI-JPYYHWIRSA-N 453.473 3.783 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(F)cc1 9405337 WOYNKLSVZKISIK-UHFFFAOYSA-N 465.510 3.503 0 40 JHAB COCCCn1c(C(=O)Nc2cc(Cl)ccc2OC)cc2c(=O)n3cccc(C)c3nc21 9488031 NKEMEHFUMYJGOL-UHFFFAOYSA-N 454.914 3.908 0 40 JHAB CSc1nc(N(CCO)CCO)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 9498812 FPFLWUKYUGAYMW-UHFFFAOYSA-N 462.641 3.727 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3F)o2)cc1Cl 9518637 IEOFPSSTNZAGGJ-UHFFFAOYSA-N 452.870 3.970 0 40 JHAB CCOc1cc(C(=O)Nc2nnc(-c3ccccc3S(C)(=O)=O)o2)cc(OCC)c1OCC 9707615 VHROYYCDHGDXKC-UHFFFAOYSA-N 475.523 3.589 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)N2CCCC2)cc1 9739786 FRKDJSJCFKLVHB-RUZDIDTESA-N 468.557 3.961 0 40 JHAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2cccnc2)cc1 9763505 XRRSMVLPBRUCCF-QFIPXVFZSA-N 476.558 3.630 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 9931602 NKIOCJVQEXNHSO-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB O=C1c2ccccc2C(=O)N1CCSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3 9955623 QBAVDFPHUHCOAS-UHFFFAOYSA-N 477.567 3.976 0 40 JHAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 10734606 PJNRAZQMJGLENA-UHFFFAOYSA-N 475.935 3.567 0 40 JHAB Cc1oc(-c2cccs2)nc1COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 11611198 NWDCBEHTSUYKDB-GASCZTMLSA-N 476.576 3.866 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)CC2)cc1 12574767 KXIMPJYLEUSMLV-DEOSSOPVSA-N 498.624 3.989 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)ccc2C)c1 12604537 PUZYKTMFYXANMU-CJAUYULYSA-N 498.605 3.543 0 40 JHAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1 12752525 HXUIHBKWBKQNCY-UHFFFAOYSA-N 464.653 3.733 0 40 JHAB Cc1ccc(NC(=O)CCn2nc(-c3cccs3)oc2=O)cc1I 12814829 AEZSXZOCHWXJDM-UHFFFAOYSA-N 455.277 3.507 0 40 JHAB COc1ccc(Cc2nnc(NC(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(C)cc45)C3)s2)cc1 12863043 VKYJITLBIVLBQE-LJQANCHMSA-N 489.601 3.957 0 40 JHAB O[C@H](COc1ccc(Br)cc1)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 12863764 BTOIQVDJRDQFLN-KRWDZBQOSA-N 474.321 3.815 0 40 JHAB COc1ccc(CCNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1 12887560 HDSRBJIQMZULOB-UHFFFAOYSA-N 451.519 3.951 0 40 JHAB biogenic CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)C1=O 12909336 ITBHWVSZIHBSAG-KBMIEXCESA-N 477.590 3.712 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1 12910224 FSTXRFHYUWOJHL-MRXNPFEDSA-N 463.987 3.614 0 40 JHAB Cc1cc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)nc2)no1 12910799 LPPOZADOTAKQFJ-UHFFFAOYSA-N 489.768 3.850 0 40 JHAB C[C@]1(NC(=O)CSc2ncnc3cc(-c4ccc(Cl)cc4)sc23)CCS(=O)(=O)C1 13016059 PRWBDLUWWBAIHF-IBGZPJMESA-N 468.025 3.797 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13017789 XYAQDHDWDZIIAQ-OAQYLSRUSA-N 499.662 3.710 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)c(OC)c1 13567522 JPJHEIIJJJWVJH-MRXNPFEDSA-N 455.511 3.703 0 40 JHAB CC(C)COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC(C)C)[C@@H]1c1ccc(Br)cc1 13597558 REAVNVMUGROIJN-NVJIOZQYSA-N 483.399 3.887 0 40 JHAB O=C(COc1ccc(Br)cc1)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 13810992 BUKYUTIDZQXTOC-MRXNPFEDSA-N 472.788 3.697 0 40 JHAB CS(=O)(=O)NCCc1ccc(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)s1 14071215 IGOSMKWMGNCQDB-UHFFFAOYSA-N 458.936 3.882 0 40 JHAB CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c2ccccc2c1=O 14086177 QMRCGCVWTLAGIV-ROUUACIJSA-N 482.606 3.725 0 40 JHAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCN3C(=O)c4ccccc4C3=O)[C@H]2c2cccs2)cc1 14182970 KLCMXXAFOAUQJF-KNQAVFIVSA-N 460.511 3.948 0 40 JHAB O=C(CSc1nnc(C2CC2)o1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 14240960 ZFPPQLCHPRTPHU-UHFFFAOYSA-N 471.004 3.896 0 40 JHAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3)nn12 14269328 LSFMHOSOUQDSIN-UHFFFAOYSA-N 456.984 3.548 0 40 JHAB COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)c(OC)c1 17053044 DJFQIBFNXGGGKG-UHFFFAOYSA-N 457.552 3.939 0 40 JHAB C[C@H](OC(=O)C1CCN(C(=O)c2ccco2)CC1)C(=O)Nc1nc(-c2ccccc2)cs1 19482440 JHXBYFPVMXYFBH-HNNXBMFYSA-N 453.520 3.826 0 40 JHAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 20009433 QLNBNXFBQWSBAR-OAQYLSRUSA-N 488.993 3.563 0 40 JHAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1 20153490 MPVZRSDXFDBMFW-UHFFFAOYSA-N 472.519 3.600 0 40 JHAB CCOc1ccc(Nc2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc1 20989268 ZIJPLXXPFDNOTC-UHFFFAOYSA-N 466.563 3.972 0 40 JHAB COc1cc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)ccc1OC(F)F 21332559 ILSZOWAPWREGRQ-UHFFFAOYSA-N 464.417 3.847 0 40 JHAB CSCC[C@H](C(=O)OCc1cc(Cl)c2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O 21906256 XIIWJDRRXSTFDK-QGZVFWFLSA-N 461.923 3.572 0 40 JHAB C[C@H]1Cc2cc(C(=O)Nc3nc(CN4C[C@H](C)C[C@@H](C)C4)cs3)ccc2N1S(C)(=O)=O 22294996 REPVYWFLCNTWKW-OAGGEKHMSA-N 462.641 3.584 0 40 JHAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 22513599 GENBPKMTIIAAPM-UHFFFAOYSA-N 470.969 3.909 0 40 JHAB COc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1OC 22514135 HPBDWHMZPUFWAC-KRWDZBQOSA-N 476.595 3.624 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1CN(C)C 22695432 GQTLLHGDDNMTBM-XMMPIXPASA-N 453.608 3.521 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2cccc(OC)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852471 KDFNYZZAYNWIFS-SFHVURJKSA-N 483.550 3.629 0 40 JHAB Cc1cc(CN2CCN(CC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)CC2)no1 22920278 RLURXXUGSDGINZ-UHFFFAOYSA-N 456.550 3.592 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC(c2nc3ccccc3s2)CC1 23200409 ZKOSQZVFNZKDMQ-IBGZPJMESA-N 485.631 3.773 0 40 JHAB COc1cc(CCC(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)cc(OC)c1OC 23273140 OWQMMFVNGVOSGM-UHFFFAOYSA-N 477.579 3.795 0 40 JHAB CC(=O)Nc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)c1 23710050 VHLRRKLICOIQKD-UHFFFAOYSA-N 481.530 3.859 0 40 JHAB Cc1ccc(Cn2nc(C)c(C(=O)NCCNS(=O)(=O)c3cc(C)ccc3C)c2Cl)cc1 25124144 PXFYWAXOTFLTHK-UHFFFAOYSA-N 475.014 3.527 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1C(=O)N1CCOCC1 26117318 PGSCOZZCBCIHHH-UHFFFAOYSA-N 460.499 3.701 0 40 JHAB COCCn1c(SCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc21 27198180 MDPVKEHVIUHBEG-JXMROGBWSA-N 450.608 3.632 0 40 JHAB NC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)ccc1F 33064079 PADFVRDRNQJXLZ-DEOSSOPVSA-N 491.544 3.606 0 40 JHAB CN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 35414351 CDTZLCAVPBLFMT-OAQYLSRUSA-N 475.936 3.979 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 35418887 RDPYLSLLJDNWQJ-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB Cc1ccc(O[C@H](C)C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)cc1 41089876 HCYLFSVMRGELER-CQSZACIVSA-N 454.939 3.864 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(C)c(C)c2)cc1 44792762 NYLRASWLRADHIW-UHFFFAOYSA-N 451.548 3.545 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1OC 44847369 YNRKAPPUDWXLQP-UHFFFAOYSA-N 486.565 3.971 0 40 JHAB CC[C@]1(c2ccc(NC(=O)CSc3nncn3-c3cccc(Cl)c3)cc2)CCC(=O)NC1=O 62625793 BGOUKRWTSQQSGT-HSZRJFAPSA-N 483.981 3.736 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3cc(C)[nH]c3c2=O)cc1 67237189 AAYGQQVSOIYVQJ-UHFFFAOYSA-N 462.531 3.833 0 40 JHAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc5c(c4)OCO5)ccn3n2)cc1 67260978 ZADRJYHSVDTONC-UHFFFAOYSA-N 458.518 3.722 0 40 JHAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287436 RNMBDLZEMRJVDN-RUZDIDTESA-N 463.578 3.821 0 40 JHAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C3=C2C(=O)OC3)cc1 67288924 LJMXEUAMTWZLGZ-IBGZPJMESA-N 477.464 3.943 0 40 JHAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 69947665 ZAELUJCAWKRQPL-NRFANRHFSA-N 479.508 3.920 0 40 JHAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@@H]31 101174919 BBNFSWHWBFQHPY-ODWAURGVSA-N 494.569 3.959 0 40 JHAB COc1cccc(C2=NO[C@@H]3C(=O)N(c4cc(C(F)(F)F)ccc4Cl)C(=O)[C@H]23)c1OC 101273968 OHIBPSHVSRSEJE-PBHICJAKSA-N 454.788 3.669 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Br)cc4)[C@H]3c3cccnc3)C2=O)cc1 102864345 FFBHEJYHCCZFAR-PCCBWWKXSA-N 480.318 3.904 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1ccccc1 103029141 HJRPWMQCDYZUOL-RTAAPDIRSA-N 463.537 3.713 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)C1 103102562 YKMVZDZCTJWBJN-HFZDXXHNSA-N 484.618 3.749 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 140137524 IJKQTDHQNRIGFO-QFVBLGFASA-N 462.571 3.505 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 222682537 LQDCXPJKLITCKS-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223121319 KKKOCHWORQTFPX-OAQYLSRUSA-N 491.053 3.746 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccccc1 223490081 CRBZCIGCOJZYKC-UHFFFAOYSA-N 468.575 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cc(C)ccc3C)cc2)cc1OC 224000707 CWHWBIYEBHSYIX-UHFFFAOYSA-N 498.601 3.955 0 40 JHAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224400222 CXMSZJHKJNXIGU-QHCPKHFHSA-N 474.623 3.831 0 40 JHAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 224645998 OHZQFNDGBICSAW-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224918531 FMSRZAXFNBDLBP-UHFFFAOYSA-N 455.624 3.900 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(-c2ccc(C)cc2)s1 224992855 MVCWSWJKMIYXBH-UHFFFAOYSA-N 472.592 3.949 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225205845 IVIMVYTZDNLCOW-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1NC(=O)C(C)C 225541527 ZBTCPZMGSDVNEY-UHFFFAOYSA-N 475.636 3.604 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1ccccc1Cl 225712437 ZFWWCUCDJUCAOX-UHFFFAOYSA-N 456.951 3.971 0 40 JHAB O=c1sc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2n1Cc1ccccc1 225742296 KZXHVMWNCNOKIL-UHFFFAOYSA-N 454.529 3.683 0 40 JHAB CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)sc2cc(OC)ccc21 252427071 UTZROZCXDMSYLA-UHFFFAOYSA-N 485.587 3.886 0 40 JHAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c1 257227156 FNYLUOSDISBISD-OAQYLSRUSA-N 462.546 3.765 0 40 JHAB OCCCOc1ccc(CN(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 257266802 MEOPMJQNHWSTET-HSZRJFAPSA-N 462.590 3.801 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)c3ccc(-n4nc(C)cc4C)nc3)C2)cc1 257280539 OLGYCQGALUBCDZ-OAQYLSRUSA-N 483.576 3.952 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N1CCCCC1 408562375 ZKVJZIYKSGGTAJ-UHFFFAOYSA-N 453.358 3.641 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408595483 RZQMZACCELXXPF-KRWDZBQOSA-N 491.535 3.874 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)CCCC3=O)c(C)c2)CC1=O 408644220 SBYAUHSILPJBBW-HNNXBMFYSA-N 470.909 3.659 0 40 JHAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1 408661211 MFEVFFHMLTVEBN-ITEAAPOESA-N 462.502 3.610 0 40 JHAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409204155 CJVINPXRPHATBB-UHFFFAOYSA-N 498.601 3.805 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc(OC)c1O 409360428 PUZBBHRXANLWEV-VGOFMYFVSA-N 468.409 3.502 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409386708 FVNDSMNBMWGCCK-UHFFFAOYSA-N 468.575 3.566 0 40 JHAB Cc1nn(C)c2ncc(S(=O)(=O)N3CC4(CCCC4)c4cc5c(cc4[C@@H]3C)OCCO5)cc12 507526425 DNIPXYIXECVHED-INIZCTEOSA-N 468.579 3.625 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)Cc3cccnc3)CCO2)ccc1Cl 585286840 RIWWXLGIUGDBDW-SANMLTNESA-N 486.012 3.665 0 40 JHAB Cc1cc(C)nc(Nc2cc([C@@H]3CCCN(C(=O)/C=C/c4c(C)nn(C)c4C)C3)nc(C)n2)n1 585292614 PQOUBJFNBNNUPC-SQUSKLHYSA-N 460.586 3.705 0 40 JHAB CC(C)(C)OC(=O)[C@H]1CCCCN1C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O 1558030870 LFDKZHURZYGHLU-WMLDXEAASA-N 451.361 3.525 0 40 JHAB Cc1nc2ccc(CCC(=O)N3CCC[C@H]4NC(=O)COc5ccccc5CC=CC[C@H]43)cc2[nH]1 2037885063 VUTDJHOIICIDQT-ILBGXUMGSA-N 472.589 3.861 0 40 JHAB CC[C@H](O)CC(=O)OCCCCOC(=O)COC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 2060990572 KJBXPAJUTNMGBK-UTKZUKDTSA-N 460.523 3.523 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(F)cc2)cc1OC 665781 GPDPIOFZZBELSE-UHFFFAOYSA-N 484.549 3.623 0 40 JHAB CCC(=O)Oc1cc(/C=C2/N=C(c3ccc(I)cc3)OC2=O)ccc1OC 994417 RSOCPQSARKSIJC-XNTDXEJSSA-N 477.254 3.960 0 40 JHAB O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc(Cl)cc1 2655418 VLAPTWCDBFDQPB-UHFFFAOYSA-N 452.319 3.995 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)c2)C[C@H](C)O1 2657337 GNRIMVVZRXZFGM-GJZGRUSLSA-N 475.567 3.999 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1S2 3526134 NHLXTQGGPVUUNE-XMMPIXPASA-N 480.498 3.720 0 40 JHAB Cc1ccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(C)c1 6153483 XYWRUJNCBOTFAG-UHFFFAOYSA-N 498.674 3.731 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 6197760 DIJCHPBJTAZAHZ-IBGZPJMESA-N 498.630 3.774 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)c1 6600680 QWPXNJAVOQYJAA-UHFFFAOYSA-N 471.579 3.961 0 40 JHAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 8895954 MWWLBNYCWYHXKK-UHFFFAOYSA-N 486.406 3.780 0 40 JHAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1 8964715 POONDKLWNWJHGN-RCZVLFRGSA-N 473.964 3.793 0 40 JHAB biogenic Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)c(C)c1 8977538 NGTJHQULHGOTSN-SFHVURJKSA-N 460.943 3.799 0 40 JHAB COc1ccc(CN2C(SCc3ccccc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 8991484 OFHRDHVLNFOBBR-ZWKOTPCHSA-N 467.012 3.628 0 40 JHAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)cc(=O)oc2c1C 9124964 WLQXYDBZLVXDRC-UHFFFAOYSA-N 455.532 3.941 0 40 JHAB CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1 9125551 UGLONHHGUFVLEF-UHFFFAOYSA-N 469.607 3.839 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cn(C)c2ccccc12)OCC3 9348573 LSBLAKPIUZBKQW-DEOSSOPVSA-N 474.948 3.970 0 40 JHAB COc1ccc(OC)c(-n2c(SCC(=O)NC[C@@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)c1 9382521 LZBDAEGPCOKIIN-KRWDZBQOSA-N 493.589 3.820 0 40 JHAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)n1 9409311 YXEXDVQDSRLTDJ-UHFFFAOYSA-N 478.987 3.702 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1c(C)nn(-c2ccccc2)c1C 9460083 AKPVTOPIZFJAFU-UHFFFAOYSA-N 462.550 3.680 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)N(C)Cc3cccc(F)c3)cc2)c(C)c1 9467344 WCUNZYDDWKMRJR-UHFFFAOYSA-N 483.565 3.632 0 40 JHAB COc1cccc(CNC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1 9467401 RLYVEQODYKFROE-ZHACJKMWSA-N 457.889 3.855 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3c(CC)noc3C)cc2)cc1 9506967 GLWNQNPQPYSYLJ-UHFFFAOYSA-N 451.479 3.992 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1 9546673 WCPQRPFZRGKNCE-UHFFFAOYSA-N 464.587 3.593 0 40 JHAB CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccccc2CSC2=NCCS2)c1 9556543 MGLRBEORLFENIN-UHFFFAOYSA-N 450.607 3.630 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21 9603171 UTAKDRUWXKWKIQ-UHFFFAOYSA-N 483.480 3.714 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)n2N)cc1 9754653 VPWQNMINCMNBKJ-AWEZNQCLSA-N 468.608 3.979 0 40 JHAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2ccc3c(c2)CCCC3)c(=O)[nH]c1=O 9767991 LYXNGMWYJSMGNK-UHFFFAOYSA-N 460.578 3.574 0 40 JHAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O 9845972 LQLVXCKKXCVOFQ-NDENLUEZSA-N 459.458 3.793 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2C)CC1 9949768 ARHWYWJFQPEDRB-UHFFFAOYSA-N 471.623 3.531 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1S(=O)(=O)N1CCCCC1 9982973 DRGSQFMHHMTLEC-UHFFFAOYSA-N 486.546 3.720 0 40 JHAB C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 9987255 VDFJJVXAIPKVPO-UWVGGRQHSA-N 479.769 3.717 0 40 JHAB O=C(CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC(=O)NCc1ccccc1 11329076 QIXUOEQINVCLAA-UHFFFAOYSA-N 450.495 3.680 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(=S)n(CN4C[C@H](C)O[C@H](C)C4)c3c2)cc1 12529437 GFISAQAFJQPLBW-GASCZTMLSA-N 463.581 3.840 0 40 JHAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12568439 BVMQBQFBVBRRND-UHFFFAOYSA-N 489.598 3.906 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)c(C)n1-c1cccc([N+](=O)[O-])c1 12656572 XJHRYTOWDVGVDY-HXUWFJFHSA-N 465.437 3.993 0 40 JHAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)NCc1ccccc1 12710782 BUSOKCMLRWOALA-UHFFFAOYSA-N 464.566 3.701 0 40 JHAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)NCCc3cccc(Cl)c3)nc2c1 12805074 BYPOKSOVNQULCQ-UHFFFAOYSA-N 488.009 3.944 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)CC2)cc1C 12866883 CIPKUGNKOVBMMM-UHFFFAOYSA-N 486.634 3.685 0 40 JHAB O=C(O)c1sccc1S(=O)(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 12948136 SOAGPARDVAYJBS-UHFFFAOYSA-N 457.573 3.783 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)c(C)c1 12995592 CCCRCFBUFHFDDP-UHFFFAOYSA-N 452.942 3.830 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)N2CCCCC2)cc1 13070289 ZZVQQYUNYBQYRC-XMMPIXPASA-N 473.639 3.681 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C)C3CCC(C)CC3)C2=O)cc1 13113422 QFLIWTHENHUYSQ-UHFFFAOYSA-N 479.577 3.536 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502486 BRSIOOGXBIQQTN-RUZDIDTESA-N 475.524 3.992 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)ccc3OC)C2)cc1Cl 13567115 ICSMDJSTQXOZHV-HNNXBMFYSA-N 482.986 3.795 0 40 JHAB O=C(O)/C=C/C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 13571894 YTMHBTGSCUYGDA-WAVCKPEOSA-N 465.314 3.997 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C)cc2C)cc1 13668764 VFZFXXUKMQRBFB-UHFFFAOYSA-N 457.640 3.799 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)C2)cc1 14022588 QILRFJYJXOPHOD-KRWDZBQOSA-N 499.614 3.562 0 40 JHAB O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC1(CO2)C[C@@H]2C=C[C@H]1C2 15219305 XZROUEURKQNBEF-UBWOIZTOSA-N 457.574 3.595 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OCC 15966526 DLOBINQZRSSOGO-MRXNPFEDSA-N 466.625 3.824 0 40 JHAB COc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)c(=O)oc2c1 16470787 KRIZJBRVFVETFS-SFHVURJKSA-N 464.518 3.590 0 40 JHAB CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc1 17112900 HYPFEVKPGUWANO-UHFFFAOYSA-N 459.593 3.867 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)C3CCN(C(=O)c4cccs4)CC3)c2C)no1 17134476 SJIUWRPRHIPAIW-UHFFFAOYSA-N 455.536 3.730 0 40 JHAB CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)N(C)C)cc1 18017128 GQNGLGVKESTTBJ-AREMUKBSSA-N 483.678 3.558 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1OC 20005366 AUURGSGCZQLIDE-HXUWFJFHSA-N 474.966 3.886 0 40 JHAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)CC1 20111954 DTAWPKVKPNVYGA-UHFFFAOYSA-N 490.497 3.773 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1OCC 20494003 XIHAKBNICJJBKW-UHFFFAOYSA-N 495.041 3.996 0 40 JHAB Cc1ccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(F)c(Cl)c2)C(=O)CS3(=O)=O)cc1 20577253 LZECCBDGXOPMSE-DEOSSOPVSA-N 484.936 3.949 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22227982 XXPCSEXTMFURJT-UHFFFAOYSA-N 494.679 3.951 0 40 JHAB CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2OC)ccc1OCC(=O)N1CCCCC1 22302052 ZMNLUPRQSAHFNW-GOSISDBHSA-N 484.549 3.669 0 40 JHAB Cc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2-n2cccc2)cc1C 22518688 LOBAATSOFIURTE-UHFFFAOYSA-N 483.572 3.967 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c1 22603430 YJPRFOSRCBDIKZ-UHFFFAOYSA-N 456.898 3.513 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2ccccc2OC)N2CCN(c3ccc(F)cc3)CC2)c1=O 22696951 WJPBBNLHTGUZDN-RUZDIDTESA-N 451.542 3.942 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc3ccc(C(F)(F)F)cn23)cc1 24143660 XKXZXUNACLSTCB-GFCCVEGCSA-N 487.529 3.554 0 40 JHAB CCN(CC)c1ccc(-c2nnc(SCC(=O)c3ccc(NS(C)(=O)=O)cc3)n2C)cc1 25017975 GEYZCVCNGSQBRM-UHFFFAOYSA-N 473.624 3.675 0 40 JHAB CCCCNC(=O)C1CCN(C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CC1 26984143 JSLWSKVEZMBYDB-UHFFFAOYSA-N 480.634 3.978 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(C(=O)c4ccccn4)CC3)cccc2c1=O 30449563 LCERGYWQNYNZKS-UHFFFAOYSA-N 453.498 3.762 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc1 31246548 RXUYSGVKRJHEMI-UHFFFAOYSA-N 477.512 3.867 0 40 JHAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(c2cccc(OC)c2)[C@H](C)C1 35366125 HSOCWKNBCAPUHR-GOSISDBHSA-N 464.566 3.811 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)Cn1nc(-c2cccs2)oc1=O 40005786 FQFNNWLMKGRGDJ-UHFFFAOYSA-N 469.350 3.749 0 40 JHAB Cc1ccc(N2CCN(C(=O)c3nnn(-c4ccc(Br)c(C)c4)c3C)CC2)cc1 51317443 LXJKGCWAGBWFEW-UHFFFAOYSA-N 454.372 3.917 0 40 JHAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nn12 57316314 PKCFBFFQHOHMAE-UHFFFAOYSA-N 468.564 3.559 0 40 JHAB COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1OC 57316683 NIPUDUKONAGFTG-UHFFFAOYSA-N 491.894 3.751 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)CC2=O)cc1 59345852 KEOAKAYKFWSDCM-FQEVSTJZSA-N 457.530 3.925 0 40 JHAB Cc1ccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)cc1 64587969 KTZQBWKXVSFUQJ-UHFFFAOYSA-N 475.593 3.600 0 40 JHAB Cc1cc2nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n(CCC(C)C)c(=O)c2[nH]1 67238189 AHHARXGPIMEPKX-UHFFFAOYSA-N 467.639 3.516 0 40 JHAB O=C1c2ccccc2C(=O)N1CCCCCc1nn2c(CN3CCCCCC3)nnc2s1 71260624 VHOGGDUMWGFEKQ-UHFFFAOYSA-N 452.584 3.571 0 40 JHAB COc1ccc([C@H](CNC(=O)CN(C)CC(=O)Nc2ccc(C)cn2)c2c[nH]c3ccccc23)cc1 78729579 WWIILMAICVCILG-QHCPKHFHSA-N 485.588 3.699 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccccc2OC)cc1 113937582 QYVRKMLQGGNQFF-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223316036 JBRWTNCOLLFKTL-XMMPIXPASA-N 452.938 3.597 0 40 JHAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 223562285 CYNNKOUHQIRWTM-SFHVURJKSA-N 456.564 3.507 0 40 JHAB Cc1ccc([C@@H](NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c(C)c1 223748514 VEKSJOGHJMGKTQ-VWLOTQADSA-N 452.576 3.984 0 40 JHAB CC[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224593473 FHHSCXINNYLAAP-SFHVURJKSA-N 469.401 3.800 0 40 JHAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1 224852602 BLBVVSJDRUZRHP-UHFFFAOYSA-N 480.586 3.802 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 224938523 FBLLCSAISUSDDX-JOCHJYFZSA-N 454.567 3.936 0 40 JHAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@@H]23)c1 253574683 SYIPVXOHMNFGJM-MWIVGIEESA-N 454.526 3.647 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@]3(C)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)cc1 257212784 CEYDDDAKIFVBEF-HHRCKSQXSA-N 459.608 3.856 0 40 JHAB O=C1NC2(CCCCC2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257212805 CEZVTGRXDWCJEG-LJQANCHMSA-N 467.957 3.715 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O 260744223 NZNGUYSQQOZXAL-HSZRJFAPSA-N 487.666 3.655 0 40 JHAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)c(OC)cc1Cl 408590005 GPYFXXPQWSOUMK-UHFFFAOYSA-N 489.377 3.813 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccccc3C)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12 408605033 JMWPNCBUWGZHTC-UHFFFAOYSA-N 486.484 3.648 0 40 JHAB CCC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408626283 VSJJWBXIIUXBSS-MRXNPFEDSA-N 450.988 3.771 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408654785 GVVVPOXDOOWYMM-SALAOISXSA-N 494.547 3.623 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)cc1 408657154 GJNDPIYURBYDII-MRXNPFEDSA-N 458.470 3.848 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1 408673903 XZCWHJWWJPZVBR-QGZVFWFLSA-N 470.481 3.763 0 40 JHAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 408702065 ASZFTQBCXOZPMQ-UHFFFAOYSA-N 487.603 3.834 0 40 JHAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704222 LBOYFJPENNYLBE-QGZVFWFLSA-N 452.532 3.918 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C)c2)cc1OC 409006264 ZTCRAWMQHCSQDM-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(F)c1C 409062013 LUUPNRRMSHFEEK-UHFFFAOYSA-N 485.585 3.788 0 40 JHAB Cc1ccc(Cl)cc1N1CCN(C(=O)CNS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409169221 VWHWJZMPHNDSPG-UHFFFAOYSA-N 476.813 3.582 0 40 JHAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409218384 INBAQCDDSDBHLW-FRKPEAEDSA-N 464.858 3.618 0 40 JHAB COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)o2)c1C 409234472 WZDUYUHQHVBIPP-DEDYPNTBSA-N 489.484 3.582 0 40 JHAB CN(C[C@@H]1OCCc2ccccc21)C(=O)c1cccc(C(=O)N(C)C[C@@H]2OCCc3ccccc32)n1 513349343 WYDWEIKIERYOHP-SVBPBHIXSA-N 485.584 3.854 0 40 JHAB Cc1nc(CN2CC[C@]3(CN(C(=O)C4CC(C)C4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106458 NUPMHCUGQLXHBC-OARFJRDISA-N 455.628 3.620 0 40 JHAB CCc1nccn1CCOc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1OC 585270219 DCSMCIZJQQOQRN-HHHXNRCGSA-N 465.594 3.939 0 40 JHAB COc1cc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1ccnc1 585282177 YQVOVFSIWXSGIY-MUUNZHRXSA-N 495.620 3.538 0 40 JHAB O=C1CCCc2cc(S(=O)(=O)Nc3ccc(C(=O)Nc4ccc5c[nH]nc5c4)cc3)ccc2N1 588831882 AXJCBCVPJHFAEP-UHFFFAOYSA-N 475.530 3.891 0 40 JHAB O=C1CN(CC(=O)N2Cc3ccccc3[C@@H](c3ccccc3)C2)CCN1Cc1cccc(F)c1 1615056521 ZVAPAOXFETYTPP-AREMUKBSSA-N 457.549 3.644 0 40 JHAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2ccc(OC)c(NCc3ccncc3)c2)cc1 1615525976 LQCPVLSBYBBTCG-RUZDIDTESA-N 474.561 3.757 0 40 JHAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)NC1CCCC1 1775964115 SHUSQJOJEPLKLR-INIZCTEOSA-N 467.448 3.574 0 40 JHAB biogenic,in-vitro O=C(CCC1CCCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1325201 UQHOMOFRRGCGML-GOSISDBHSA-N 468.989 3.893 0 40 JHAB CN(C)c1ccc(NC(=O)C2(N3C(=O)C[C@H]3c3ccc4c(c3)OCO4)CCSCC2)cc1 1409875 SOSHFZIMOFMMLW-IBGZPJMESA-N 453.564 3.659 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccc(C)cc3c2=O)cc1 2693256 NPBXOUJDEISQMZ-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N[C@H]1CCCc2ccccc21 3463684 DWIOEQBCRONZEI-QHCPKHFHSA-N 482.533 3.977 0 40 JHAB CCCc1nc2ccccc2c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1CC 3521570 HJVFWJRFDBCTER-HNNXBMFYSA-N 469.563 3.581 0 40 JHAB Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 3524177 ACVAWYSRLLBHOB-UHFFFAOYSA-N 457.596 3.567 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCc4ccccc43)cc2C1=O 3544919 JKROWWRTANEGPN-KRWDZBQOSA-N 454.482 3.930 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)Nc1ccc(F)cc1)OCO3 6445579 MXLAGMUTBYVMLI-SFHVURJKSA-N 455.511 3.774 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 6551183 QDUYLHNIRHUNOG-RUZDIDTESA-N 489.532 3.690 0 40 JHAB CC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3CC(=O)NCc2ccccc2)CO1 8769946 GCMBSXLDBDDRTK-UHFFFAOYSA-N 481.618 3.898 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3)nn12 8832778 ZHGVBCSSGBHVEN-UHFFFAOYSA-N 487.010 3.882 0 40 JHAB COc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3cccc(OC)c3)n2)cc1 8850969 NMVMABOOEFHETI-UHFFFAOYSA-N 471.604 3.793 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H]2CCCc4ccccc42)C(=O)[C@]31C 8952610 DTAXNVWBMGGZCU-VXAJXIPMSA-N 486.572 3.794 0 40 JHAB biogenic CCCn1c(SCC2=C(C(=O)OCC)[C@@H](c3cccs3)NC(=O)N2)nc2ccccc2c1=O 9120172 QIPNGSPWPZTAJF-LJQANCHMSA-N 484.603 3.831 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1 9191038 GGGFAFGDRJZXKL-GOSISDBHSA-N 469.969 3.887 0 40 JHAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)c2)cs1 9253554 STNIWVFMVGWJPD-QFIPXVFZSA-N 452.561 3.902 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2-c2ccccc2)cc1 9261045 KPKOXEJTJIYBPQ-AVRDEDQJSA-N 493.633 3.993 0 40 JHAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccccc1F 9263338 GLHWLGGRCKOAPJ-HNNXBMFYSA-N 453.543 3.610 0 40 JHAB Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1 9308874 WXZOHHSUYSBFIK-UHFFFAOYSA-N 456.333 3.794 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2C1=O 9390484 YXXZUZURWFIYNZ-UHFFFAOYSA-N 489.553 3.832 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 9486931 FSVOZKUSSDEYAY-UHFFFAOYSA-N 458.536 3.628 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2ccc(F)cc2s1 9514492 GDDLFVNCCAJWCV-CQSZACIVSA-N 457.549 3.613 0 40 JHAB C[C@H](OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C(=O)NCc1ccc2c(c1)OCO2 9592827 VOOMEAXUTDHLPE-KRWDZBQOSA-N 494.569 3.842 0 40 JHAB CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nn1 9650557 HOGQJURYYXZATC-UHFFFAOYSA-N 458.348 3.655 0 40 JHAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9664287 RIABCCXQWGBDIQ-VWLOTQADSA-N 479.602 3.834 0 40 JHAB CCCCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1 9712970 OOZHQHUKOUVEPI-FQEVSTJZSA-N 478.641 3.513 0 40 JHAB Cc1cc(-c2ccccc2)nc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n1 9728200 HEFWOASDIFZLFQ-FQEVSTJZSA-N 459.637 3.893 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9817127 SXHGDKDVLINCRH-UHFFFAOYSA-N 472.471 3.575 0 40 JHAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(-c6ccccc6)cc5)CC4)ncnc32)c1 9850950 IEPBCVJCJPXLQT-UHFFFAOYSA-N 491.555 3.849 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 9952295 IUCQNFBBCGUASI-UHFFFAOYSA-N 497.642 3.783 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10331488 CIJZPUBRZLYYIU-UHFFFAOYSA-N 484.530 3.852 0 40 JHAB O=C(CCNC(=O)Nc1ccccc1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10498458 LNNIQBUVDUSNHU-UHFFFAOYSA-N 451.552 3.797 0 40 JHAB O=C(CSc1nc(/C=C/c2ccco2)n[nH]1)Nc1cc2c(cc1Br)OCCO2 10632240 CLHHVNDMWHBLSK-ONEGZZNKSA-N 463.313 3.833 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1c(Cl)cccc1C(F)(F)F 11367221 NZLRLXDHXKYHLY-UHFFFAOYSA-N 461.897 3.853 0 40 JHAB COc1ccc(CCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4)c3n2)cc1 11695409 BFVSTMUQDHIAAR-UHFFFAOYSA-N 483.532 3.904 0 40 JHAB Cc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 11695910 ONZTVBPBZMSVJC-GOSISDBHSA-N 471.604 3.605 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)s1 12427720 HXPCMTYRQHADNE-ZDUSSCGKSA-N 495.677 3.574 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)cc1 12555576 JNQCZVZTDCJVGP-UHFFFAOYSA-N 470.620 3.805 0 40 JHAB COc1cc(C(=O)NC(=S)N[C@H](C)[C@H](c2cccs2)N2CCCC2)cc(OC)c1OC 12561700 ZWMFFHVASFZAJB-AUUYWEPGSA-N 463.625 3.604 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C(F)(F)F)[nH]2)c1 12618283 DWMIDZVHYLFQKS-UHFFFAOYSA-N 473.864 3.550 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)N1CCCC[C@@H]1C 12629417 SIDXGGDUWATCNY-MBSDFSHPSA-N 482.606 3.511 0 40 JHAB O=C(CSc1nnnn1Cc1cccs1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12685412 PZIFNOBJFGFJQB-OAHLLOKOSA-N 456.578 3.907 0 40 JHAB COc1ccc(-c2nc(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)co2)cc1 12775388 KPVKOAFNCVIHAJ-FQEVSTJZSA-N 476.938 3.900 0 40 JHAB NS(=O)(=O)c1ccc(CCn2c(SCCOc3ccccc3F)nc3ccccc3c2=O)cc1 12814702 NNXWAWNWHXKLCH-UHFFFAOYSA-N 499.589 3.597 0 40 JHAB Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)n1Cc1ccccc1 12864729 OAULLWXRRWPEEJ-UHFFFAOYSA-N 473.484 3.965 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N(Cc1ccccc1)Cc1ccco1 12906295 ZNQJRQDPKVGVIK-UHFFFAOYSA-N 494.038 3.530 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1 12980895 APUCMEKEBSMNFM-UHFFFAOYSA-N 473.595 3.943 0 40 JHAB CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)Nc2ccc(C)cc2)CC1 13084769 CSXXEPVEMDWJEX-VWLOTQADSA-N 458.562 3.572 0 40 JHAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13120988 SISPKHRCQZEGKV-UHFFFAOYSA-N 457.552 3.688 0 40 JHAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)no1 13127749 PWDTWRXFSRJITC-UHFFFAOYSA-N 487.603 3.857 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 13141889 NGRJEZHGMIOYDA-CALCHBBNSA-N 458.580 3.766 0 40 JHAB COc1ccccc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 13504826 WNRWLAYVGLBFRY-RUZDIDTESA-N 476.531 3.920 0 40 JHAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)n2)C1=O 14201917 VSYWWQMWLQPLOS-RUZDIDTESA-N 490.589 3.666 0 40 JHAB O=C(CN1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1)Nc1ccc(F)cc1 14251247 XFFVTHDHCRMWTB-UHFFFAOYSA-N 466.538 3.536 0 40 JHAB C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1ccccc1 15516855 OZCFWMHWLFEHDL-OAHLLOKOSA-N 450.878 3.578 0 40 JHAB CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3Br)co2)s1 16047738 YBDYOWFUOCVILX-UHFFFAOYSA-N 482.337 3.724 0 40 JHAB CC(C)(NC(=O)NCc1ccncc1)c1cccc(C(C)(C)NC(=O)NCc2ccncc2)c1 16323384 YPTBDPNLNLUYHJ-UHFFFAOYSA-N 460.582 3.946 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)NCc1ccc(Cl)cc1Cl 16428908 KDBUJKKRJLENQA-UHFFFAOYSA-N 457.379 3.910 0 40 JHAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 18079469 COBYJKKPQCELGX-AWEZNQCLSA-N 470.879 3.717 0 40 JHAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)sc2c1CCCC2 19867772 NNZBDSTTYROVJA-UHFFFAOYSA-N 490.647 3.902 0 40 JHAB O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)ccc1Cl 20002394 VKQHPWSCEAGJDA-UHFFFAOYSA-N 463.408 3.647 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1OC 20005162 DWWSATSGGSEROQ-OAQYLSRUSA-N 488.993 3.563 0 40 JHAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(C)c(C)c4)c3)nc2s1 21016825 XIXJIQHGVZQZDP-UHFFFAOYSA-N 492.557 3.705 0 40 JHAB Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)N[C@H](c2ccccc2)c2nccn2C)c1C 22202396 IQUDIGRLVDYALP-HXUWFJFHSA-N 466.563 3.510 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1 22249057 RZSCVPUVBFDLKL-UHFFFAOYSA-N 494.057 3.715 0 40 JHAB CCCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22269747 ORALTJNQKIEHOE-FQEVSTJZSA-N 453.004 3.935 0 40 JHAB O=C(CSc1nccc(C(F)(F)F)n1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 22614607 ZUANWPKBQPFHPZ-UHFFFAOYSA-N 453.486 3.987 0 40 JHAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 22793894 ICACCDSJYQFNAW-FQEVSTJZSA-N 478.574 3.565 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 23652161 QYUVDJBWWQKOHV-UHFFFAOYSA-N 452.960 3.787 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccc(N(C)S(C)(=O)=O)cc4)cs3)CC2=O)cc1 24092087 QYYRSZODVHYCGD-QGZVFWFLSA-N 484.603 3.506 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1Cc2ccccc2[C@@H](c2ccccc2)C1 24979338 QZPNYXLVLNGGOJ-HHHXNRCGSA-N 490.625 3.814 0 40 JHAB COc1ccccc1[C@H](NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nccn1C 25519428 QHQVBYUJKYSXFR-FQEVSTJZSA-N 477.590 3.754 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1 27746372 FTSWGXYICHLEOT-UHFFFAOYSA-N 495.601 3.775 0 40 JHAB Cc1cc(C)n2nc(C(=O)N3CCN(Cc4ccc(-c5cccc(F)c5)s4)CC3)nc2n1 32809451 JSEKWTCBXBOEQZ-UHFFFAOYSA-N 450.543 3.567 0 40 JHAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc(C)cc1C 32984900 KWVWJLOIGLQDNW-UHFFFAOYSA-N 476.554 3.879 0 40 JHAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 34856253 RIGLZQIRKGYSGQ-VWLOTQADSA-N 479.602 3.690 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(OC)cc5)nn4ccn23)cc1 38487014 DSWZQRXGKDIBAN-UHFFFAOYSA-N 488.529 3.570 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(-c3ccc(OC)cc3)csc2c1=O 38487117 RUTZBVDOLZZQOS-UHFFFAOYSA-N 463.515 3.949 0 40 JHAB COc1ccccc1CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 44899668 UNXUZVGVEVOLQR-XMMPIXPASA-N 466.559 3.619 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O 62602530 MYGDAPUNNVWZPP-LYGDGENHSA-N 474.753 3.856 0 40 JHAB Cc1cccc(-c2nnc(-c3ccc(C(=O)NCC(=O)Nc4ccc(-n5cncn5)cc4)cc3)o2)c1 62613861 LYAZFHXNIYHZFD-UHFFFAOYSA-N 479.500 3.661 0 40 JHAB COc1ccc(N2C(=O)C[C@H](Sc3nc4ccccc4c4nc(-c5cccnc5)nn34)C2=O)cc1 65166954 IYKLJOWTQUKFEJ-FQEVSTJZSA-N 482.525 3.772 0 40 JHAB CC(C)(NC(=O)c1cn(-c2cccc(Cl)c2)nn1)c1cn(Cc2ccc(Cl)cc2)nn1 66088940 UNLPSIMYGZLUKK-UHFFFAOYSA-N 456.337 3.879 0 40 JHAB Cc1cccc(N(C)C(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301362 CLVWEFAQPUBQIM-UHFFFAOYSA-N 459.468 3.744 0 40 JHAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 67896684 VYBJUSKBMVKJKO-RCZVLFRGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro CCn1c(CC(=O)Nc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191573 VHNVBWAUBIOEOH-UHFFFAOYSA-N 467.551 3.525 0 40 JHAB NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccccc2Br)CC1 72230206 AHRCRFRQIKLJNR-UHFFFAOYSA-N 453.793 3.720 0 40 JHAB COc1cc(COCC2CCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)CC2)cc(OC)c1 77099673 QGPOGTZHEJTGGQ-UHFFFAOYSA-N 489.634 3.884 0 40 JHAB CCc1cccc(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)c1 97943797 MVOKPPYIDKSVHI-XMMPIXPASA-N 473.577 3.911 0 40 JHAB Cc1ccccc1N1C(=O)C[C@@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O 103436576 ZTBMYHRYTRCSDZ-QGZVFWFLSA-N 452.864 3.516 0 40 JHAB C[C@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@H]1C[C@H]2CC[C@H]1C2 104750586 APORAZMAMCXFTI-NXNVCVFFSA-N 454.621 3.872 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@H]1CCCc2c1cnn2Cc1ccccc1 106030157 ZKIOVUAOHXXYOR-VWLOTQADSA-N 492.645 3.842 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107746033 OHJDXHFSKTXNDL-QGZVFWFLSA-N 467.595 3.766 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 223734516 AZTFUMIGCQPNPZ-LEWJYISDSA-N 455.971 3.846 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224176429 PTSVADQUVZBERS-JOCHJYFZSA-N 491.629 3.624 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224692977 KLOWEIUYEBGUPG-UHFFFAOYSA-N 487.666 3.934 0 40 JHAB O=C(NCc1ccccc1CN1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224804829 MIOMJTGGQVZENG-NRFANRHFSA-N 476.042 3.653 0 40 JHAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c2ccccc2O1 225006502 NXQLGVXYZMXZBP-AVRDEDQJSA-N 458.580 3.721 0 40 JHAB COc1ccc(CCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1OC 225184851 JDPVQVDCZAYERG-UHFFFAOYSA-N 466.625 3.931 0 40 JHAB Cc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3)no2)S(C)(=O)=O)c1C 225837214 XMOBAKWZWYBUHY-UHFFFAOYSA-N 456.568 3.558 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3cccc(Cl)c3)CCO2)CC1 257341254 ZJNXILZQPGDMDA-VWLOTQADSA-N 492.447 3.808 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1Cl 408551452 HXBGSEOLYOXBCE-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408554871 DSDGMALFVKXWSJ-UHFFFAOYSA-N 461.367 3.716 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1 408561880 WMCSZXUYHBJYGT-QFIPXVFZSA-N 486.634 3.586 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408593223 PSHQXSZZLUQFGW-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB COC[C@@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 408621105 OCZXAOJDIHKJLG-CYBMUJFWSA-N 464.893 3.705 0 40 JHAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 409126336 FLIHCTMWKHSJKL-KRWDZBQOSA-N 495.605 3.911 0 40 JHAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCn1ccnc1)C2 643559609 ZZHHQFWYMUIKGO-XMMPIXPASA-N 458.990 3.918 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1Cl 886342 OTFLRJDIWIAZFI-UHFFFAOYSA-N 474.922 3.911 0 40 JHAB COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 927643 GOORWRXBDAZNQL-UHFFFAOYSA-N 496.571 3.783 0 40 JHAB Cc1cccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)C2)c1 1325244 ANYAPSHPPRZYCJ-SFHVURJKSA-N 462.941 3.545 0 40 JHAB CC(C)(C)C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3[nH]2)C1 1334391 LOBYGJBQKXZMCJ-KRWDZBQOSA-N 450.587 3.613 0 40 JHAB CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl 1335829 NUDZTRXRMRAUSJ-UHFFFAOYSA-N 456.930 3.548 0 40 JHAB COc1cccc(C(=O)N2CCC[C@@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)c1 1364168 YSJIVPSCPAFHCS-MRXNPFEDSA-N 453.495 3.791 0 40 JHAB CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 2270287 RZDNTELPPNZTJP-FQEVSTJZSA-N 487.475 3.529 0 40 JHAB COc1ccc(C(=O)NCCc2ccccc2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 3456207 YXLXHWBPFFQAOK-UHFFFAOYSA-N 458.967 3.800 0 40 JHAB O=C(CC(O)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 4403423 VYLZSGQQVHTICN-UHFFFAOYSA-N 462.498 3.728 0 40 JHAB O=S(=O)(O)c1ccc(OCCCCCCCCOc2ccc(S(=O)(=O)O)cc2)cc1 5618624 USILSTVLWLBACF-UHFFFAOYSA-N 458.554 3.978 0 40 JHAB COc1cccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)c1 8604747 VWCZPPYUEYGPPM-UHFFFAOYSA-N 495.988 3.829 0 40 JHAB COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3cccc(O)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 8653003 YBIPRFWIJQFYKB-PAWHMVCQSA-N 491.496 3.932 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)cc1 8882589 YPCKDMUAHDHDQO-UHFFFAOYSA-N 475.526 3.912 0 40 JHAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 8979540 CAPBJXMCUOHEJT-IBGZPJMESA-N 490.585 3.893 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9185570 SZXFTLFDOZCYIQ-FIXSFTCYSA-N 488.496 3.762 0 40 JHAB CCCN(CCC)C(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(OC)c(Br)c1 9238847 FTLWZVVYWATQMX-SJORKVTESA-N 468.421 3.765 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c(NC(C)=O)sc3c2CCCC3)NC(=O)N[C@H]1c1ccccc1 9284367 WHGAQADUCHWWEV-NRFANRHFSA-N 497.573 3.613 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)CC1=O 9508970 PMIYVZZHVWHKHX-GOSISDBHSA-N 485.606 3.640 0 40 JHAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1C 9519677 JPUWLRWWPVIEEB-UHFFFAOYSA-N 467.591 3.683 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 9632730 JTGOOKBAFJIVIM-UHFFFAOYSA-N 478.570 3.846 0 40 JHAB O=C(CSc1ncnc2sccc12)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9713792 GHUJKQSEENIFLO-UHFFFAOYSA-N 462.622 3.987 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 9715526 ZYYIUQJKNQGHAE-UHFFFAOYSA-N 451.504 3.633 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755714 ZMEYQZROOJJLTQ-UHFFFAOYSA-N 488.635 3.970 0 40 JHAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(Cl)cc1Cl 9777657 PQGJBOCQTLDWPD-GFCCVEGCSA-N 476.407 3.529 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1 9779711 RCHXHBCJGYPXAS-SFHVURJKSA-N 478.599 3.968 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)c2)c(C)c1 9788839 DWQSOPMMUJRTKQ-UHFFFAOYSA-N 495.557 3.510 0 40 JHAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3ncccc3c2=O)cc1 9830355 BWEISDKVTGHBHQ-UHFFFAOYSA-N 450.495 3.718 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)S1 9856030 YKSIUDFOHKOOAV-SFHVURJKSA-N 460.506 3.886 0 40 JHAB CCOC(=O)C1CCN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)CC1 9883738 ISTIXNKUQCUKSW-UHFFFAOYSA-N 465.502 3.970 0 40 JHAB CSc1nc2nc(C)c(CCC(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)c(C)n2n1 11252750 WYXWFIJJAZGQKM-UHFFFAOYSA-N 458.975 3.815 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(CCCO)nn32)cc1 11859615 YDTKUUIOWFKXNN-NRFANRHFSA-N 453.930 3.793 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)/N=c1\sc2ccccc2n1C 12566853 JQOGOCSQSZXCSC-IZHYLOQSSA-N 479.583 3.741 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)ccc1Cl 12747836 LDQOICXAAWEVGC-UHFFFAOYSA-N 471.000 3.960 0 40 JHAB CC(C)Cn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nnc1N1CCOCC1 12776599 TWECZBGHXWNGRU-QZGUCNERSA-N 461.676 3.584 0 40 JHAB CCn1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nc2sc3c(c2c1=O)CCCC3 12808356 MCPQGSPVKCGNSL-GOSISDBHSA-N 482.675 3.840 0 40 JHAB COc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)n2)cc1OC 12918020 LHWVHXQVVRIPBZ-AWEZNQCLSA-N 453.520 3.970 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NCc1c(C)nn(-c2ccccc2)c1C 12928343 JNZXACFNEADYCX-UHFFFAOYSA-N 450.358 3.739 0 40 JHAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13028905 WXXZVGMUSSFTKR-YIXXDRMTSA-N 489.620 3.801 0 40 JHAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3scc(-c4ccc(F)cc4)c3c1=O)CC2 13113230 GWMYKDPAZYAGOQ-UHFFFAOYSA-N 479.533 3.866 0 40 JHAB COCCn1c(-c2ccc(-c3ccc(Br)cc3)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C 13526608 SJDWFWPAIPVCKV-UHFFFAOYSA-N 487.354 3.878 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccccc2)cc1OC 13676526 RZNJZWUNUWMSQW-SFHVURJKSA-N 466.559 3.877 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 13856737 OZRQLFRRVMVYIE-FXAWDEMLSA-N 450.535 3.600 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1 14068915 SBBBMBRMUKQPDB-SFHVURJKSA-N 463.559 3.970 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 14155866 BIXYXEJXMCKLKX-UHFFFAOYSA-N 496.427 3.692 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3)[C@H]42)cc1 14945275 XQYBPCQHQHENLL-AGMHDLFCSA-N 464.905 3.691 0 40 JHAB O=C(CCc1ccccc1)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 15771990 LXDKAPKSVRNLOU-UHFFFAOYSA-N 474.542 3.957 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl 16033709 KZUDYHWLXJBKJQ-RQXXJAGISA-N 460.292 3.564 0 40 JHAB COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16741661 NVQHGTJOLZZFRP-XMMPIXPASA-N 462.546 3.686 0 40 JHAB Cc1cc(NC(=O)COc2ccccc2)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011696 LWWLGPUERGBUCK-UHFFFAOYSA-N 475.896 3.686 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3C2=O)cc1 17720684 NMJBBNKEFXFZSN-CALCHBBNSA-N 464.518 3.832 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 19823738 IEPWUIRUVWHJQS-UHFFFAOYSA-N 496.652 3.883 0 40 JHAB COc1ccc(OC)c([C@@H]2C(C(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)=C(C)Nc3nnnn32)c1 20134071 KRPKSALHTIZSKG-XOLWZIEUSA-N 455.559 3.983 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20234259 XBPZIINABFGFTH-UHFFFAOYSA-N 478.357 3.926 0 40 JHAB Cc1ccc(-c2nn(CN3CCN([C@@H](C)C(=O)NC4CC4)CC3)c(=S)n2-c2ccc(C)cc2)cc1 22809064 OIQZEQIIIOBWKG-NRFANRHFSA-N 490.677 3.929 0 40 JHAB NC(=O)C1CCN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851852 NHGZYDJWNMOYPB-MRXNPFEDSA-N 457.943 3.697 0 40 JHAB O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24643022 CLTVBRAEHIGHHT-VWLOTQADSA-N 471.601 3.841 0 40 JHAB CC(C)(CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N1CCOCC1 24759916 IMSWXKMTSVWNMD-UHFFFAOYSA-N 490.029 3.559 0 40 JHAB CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)CC1 25460343 WRORGQPCSCCUKP-UHFFFAOYSA-N 494.617 3.751 0 40 JHAB O=C(Nc1ccc(F)c(F)c1F)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 25686503 NHZJMWMRIZBKLV-UHFFFAOYSA-N 489.519 3.863 0 40 JHAB Cc1noc(C)c1CN(C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccccc1 25885226 RDCHDUXZYKJXPW-CPJLOUKISA-N 452.555 3.961 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)cc1 26940103 RYXSDEGDAKOKSL-UHFFFAOYSA-N 451.548 3.586 0 40 JHAB Cc1cccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)oc12 28232016 IENXLJVFNPPNGQ-CQSZACIVSA-N 452.532 3.813 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(Cn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c1C 31732655 JIOPUQRLMSFALK-UHFFFAOYSA-N 481.600 3.894 0 40 JHAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)Nc1cccc(I)c1 32957817 PTTAAQZMDOJNBS-UHFFFAOYSA-N 496.326 3.714 0 40 JHAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccccc3F)nc(O)c2C1 33331755 RTLACNNSYVSZSD-UHFFFAOYSA-N 454.527 3.619 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 33937012 INOZRACELRVJBR-FYYLOGMGSA-N 466.586 3.598 0 40 JHAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 40074383 FMWJGYDFBDEDQI-MHZLTWQESA-N 483.528 3.662 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[nH]c(=O)c32)cc1 40390467 MWTSLASUCLHMEY-OALUTQOASA-N 495.580 3.560 0 40 JHAB CCc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5ccccc45)ccc32)c1-c1ccccc1 40390791 QHZZXHSKCMEAPQ-UHFFFAOYSA-N 490.523 3.971 0 40 JHAB Cc1ccc(C)c(OCC(=O)Nc2ccccc2OCc2cc(=O)n3c(ncn3CC(C)C)n2)c1 41076919 YQESRHXEAANKFM-UHFFFAOYSA-N 475.549 3.760 0 40 JHAB Cc1cccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2C)c1 41089590 MFLISPROFHMAHU-UHFFFAOYSA-N 461.474 3.587 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44875222 GPUHJBLCRATQDI-MHZLTWQESA-N 497.705 3.963 0 40 JHAB COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc(F)cc1Br)N1CCCC1 48286154 VKKNGLGQLOVGTD-QGZVFWFLSA-N 457.365 3.712 0 40 JHAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54201001 UNGDQGRNVVZYBK-FQEVSTJZSA-N 465.413 3.788 0 40 JHAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)NCCC1=CCCCC1 57472852 UECQLZJFBBSITO-UHFFFAOYSA-N 451.954 3.872 0 40 JHAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3ccccc32)cc1Cl 57526031 XVLYMDIMUBPFEK-UHFFFAOYSA-N 459.930 3.519 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2ccc(Br)cc23)cc1 61999524 ZUIHXLLPHLNXMI-PDOGEWKWSA-N 498.377 3.896 0 40 JHAB biogenic COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCC(C(=O)N[C@@H](C)C(C)C)CC1 62588288 XUFGNLSZLCPLIY-SFHVURJKSA-N 491.588 3.504 0 40 JHAB CCOC(=O)c1cnn(-c2cccc(NS(=O)(=O)c3cc(OC)ccc3OC)c2)c1C(F)(F)F 62588337 YOUGQGMWMXVVHI-UHFFFAOYSA-N 499.467 3.886 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c1 67318481 IKCZRYVTNUTRNJ-UHFFFAOYSA-N 483.484 3.769 0 40 JHAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1ccccc1F 67318679 INECDTJKZKTIHL-UHFFFAOYSA-N 455.449 3.569 0 40 JHAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67689630 NPFFPQIIHPEXPW-OAQYLSRUSA-N 475.376 3.597 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 67694880 OYAZCFLNCPZQSP-UHFFFAOYSA-N 473.913 3.713 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccn2)cc1)c1ccc(F)c(Cl)c1 67896754 SYQDSFIORBXULN-FYYLOGMGSA-N 469.900 3.587 0 40 JHAB biogenic,in-vitro CCOC(=O)c1ccc2nc(C(=O)NCCC(=O)NC)n(Cc3ccc(-c4ccccc4)cc3)c2c1 84798618 NUOYZZLOBYZOTF-UHFFFAOYSA-N 484.556 3.794 0 40 JHAB CC(=O)Nc1ccc(OC[C@H](O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 95117113 RRFYNPAYCGHNLK-JOCHJYFZSA-N 472.538 3.728 0 40 JHAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95948568 RGQLUWFBUNOYSB-INIZCTEOSA-N 454.570 3.560 0 40 JHAB O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)C1CCCCC1 100080728 ZSTQIQZFCZVEEE-ZRNYENFQSA-N 494.419 3.572 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 101164572 IHZBQHNIMLTTDU-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102758787 YTMIKUOTNPXFGS-AOHZBQACSA-N 460.486 3.764 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)c1 222829571 MVKXHPMRXLPOLR-UHFFFAOYSA-N 452.960 3.611 0 40 JHAB C[C@H](C(=O)NCc1cccnc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222880745 GRSFKRILNXMZIM-QGZVFWFLSA-N 455.917 3.987 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223060218 ISPMEJZPEXRKLO-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223193890 FSTZDMRLLUFWEF-LOSJGSFVSA-N 461.635 3.876 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223546694 PZERLBWWXJBHMH-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224097861 GVTPXYHIZOOQMV-FQEVSTJZSA-N 491.629 3.561 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1 224917231 ONOJBZOLCRXFKJ-UHFFFAOYSA-N 499.029 3.661 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21 225667895 FDSWWGZNOSGEKP-NHCUHLMSSA-N 460.596 3.967 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccccc1Cl 225703828 OZGNRINJFBULBV-UHFFFAOYSA-N 469.013 3.889 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)ccc21 225735867 SSOBRYMALTZPRR-UHFFFAOYSA-N 478.983 3.997 0 40 JHAB CS(=O)(=O)N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 225947187 MJCKXLZNLCTUDD-VWLOTQADSA-N 495.620 3.740 0 40 JHAB COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2[C@H]1c1ccc(SC)cc1 254435028 WJMBHQNXQYCGLZ-FQEVSTJZSA-N 471.003 3.784 0 40 JHAB Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCOCC3)C2)n1 257244814 IMXMKFHHPUUVEZ-VWLOTQADSA-N 454.590 3.910 0 40 JHAB CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)CCCc4cn[nH]c4)CC[C@H]3O[C@@H]21 257263848 LRSSMRDXFFGZSN-DNRBGDKYSA-N 496.652 3.839 0 40 JHAB COc1cccc(C[C@H]2CC[C@@H]3CN(CC(=O)Nc4cc(OC)ccc4NC(C)=O)C[C@@H]32)c1 257308575 TXGSNJXTVVNARU-TXTKFYIRSA-N 451.567 3.801 0 40 JHAB Cc1nccn1Cc1ccccc1C(=O)N1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1 257321121 WADXTPRLOBMAJE-HFZDXXHNSA-N 464.516 3.797 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260743633 NUODXGSOMCUDHB-LIRRHRJNSA-N 452.523 3.846 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 260772365 XNXBILFWBGJGCK-GJZGRUSLSA-N 454.976 3.698 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)CC1 408547579 ZWTZSBANBQSVCF-UHFFFAOYSA-N 458.580 3.828 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)C2)cc1Cl 408616611 AJOIKWMQPIPIQJ-MRXNPFEDSA-N 480.970 3.565 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)sc2c1CCC2 408619377 LYQCLYFGWLYTEJ-UHFFFAOYSA-N 477.391 3.735 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)C2CCCCC2)cc1 408636897 VSVGISYWQRXNRH-UHFFFAOYSA-N 460.596 3.734 0 40 JHAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@@H]2C1 408639670 GRCMGEWPMCSCBS-ZPGKAZOCSA-N 464.493 3.710 0 40 JHAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)c1 408654227 AVSIKIPTPFYGRY-UHFFFAOYSA-N 468.506 3.747 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)CC1=O 408662178 MSQHBQAZRDBMAE-FAYLVHGNSA-N 488.540 3.745 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408664131 NPWAEALHELYAAL-QGZVFWFLSA-N 470.481 3.844 0 40 JHAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1 408668422 SXPSYMHIRSOPOD-UHFFFAOYSA-N 454.401 3.623 0 40 JHAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2ccc(OC)c(Br)c2)cc1 408703041 DILJUDDEUNBODH-LJQANCHMSA-N 470.327 3.638 0 40 JHAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 409057031 GIHNRQLDRMAWNZ-UHFFFAOYSA-N 453.568 3.584 0 40 JHAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OC)c(OC)c2)C1=O 409199267 AZDYEGIYPMUCST-WWNSAXIVSA-N 458.330 3.844 0 40 JHAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 409264044 JHTZNHZGEGZBMP-UHFFFAOYSA-N 492.475 3.946 0 40 JHAB O[C@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCCN3CCCCC3)c2)C1 585280693 RHRJDXXSDVQDBF-MHZLTWQESA-N 472.601 3.723 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1c(F)cccc1F)CC2 643581734 WAEWVVLORHUWSG-CVDCTZTESA-N 479.612 3.785 0 40 JHAB COc1ccc(Cn2c(=O)n(CC(=O)NCc3ccc(Cl)cc3Cl)c(=O)c3ccccc32)cc1 1889303156 RXVRLAXRHDKZLZ-UHFFFAOYSA-N 498.366 3.843 0 40 JHAB CCOc1cc(NS(=O)(=O)c2ccc(C(=O)OC)cc2)c(OCC)cc1NC(=O)c1ccco1 881356 PUUMIOOCLZPVRU-UHFFFAOYSA-N 488.518 3.917 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCCC4)cc1 2091870 YMPVNEVTKPIEON-INIZCTEOSA-N 455.532 3.561 0 40 JHAB biogenic CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1cccc2ccccc12 3304139 ABHMOKRJSMYRPM-UHFFFAOYSA-N 486.615 3.898 0 40 JHAB CC(C)OCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 3371596 XRQLOIWFSLATLO-UHFFFAOYSA-N 455.536 3.671 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 6147021 FEFPMQDHAPTSSP-UHFFFAOYSA-N 473.501 3.855 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(C)cc1 6631658 NITYSUIHQWZSTN-FQEVSTJZSA-N 452.534 3.514 0 40 JHAB Cc1ccc(-n2c(C)nnc2SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 8747361 DPLJOFRHGFMXGK-UHFFFAOYSA-N 456.593 3.571 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c13)CCC(C)(C)O2 8765298 SCGOESUFBIZPNO-JOCHJYFZSA-N 465.502 3.698 0 40 JHAB biogenic COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 8831722 YENYYIBRSKHAJB-UHFFFAOYSA-N 453.395 3.881 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(Nc3cc(OC)ccc3OC)s2)cc1 8871593 IIZHKRSLDUHNHY-UHFFFAOYSA-N 460.537 3.816 0 40 JHAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C 8917922 MFEBZGVGGHPYMT-WVBGXPNBSA-N 460.014 3.908 0 40 JHAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)[C@H](C)NC(=O)c1ccco1 9283927 VWMBWAMVOKTABB-LBPRGKRZSA-N 476.532 3.547 0 40 JHAB COc1cc(CN(C)C(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)ccc1OCc1ccccc1 9314971 YXMPMYWQHXKQIT-DEOSSOPVSA-N 494.613 3.619 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccccc1 9356096 ADHACUBMPPPFJP-UHFFFAOYSA-N 469.950 3.829 0 40 JHAB COc1cc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)cc(OC)c1OC 9413972 YOLNQYQPLAIEAR-WJOKGBTCSA-N 461.927 3.566 0 40 JHAB CCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435668 ZJSRDEXYSLQLAK-UHFFFAOYSA-N 471.598 3.752 0 40 JHAB COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C 9516250 JFYLAIWBBZNVIP-UHFFFAOYSA-N 476.606 3.854 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1C 9518949 ZOQJAPZJOAMSFB-UHFFFAOYSA-N 494.393 3.866 0 40 JHAB COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 9539614 XONKEIYHQVDJAT-UHFFFAOYSA-N 495.553 3.854 0 40 JHAB CC(C)Cn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccco1 9566878 FCDHCVOFDXPVJB-IBGZPJMESA-N 488.635 3.502 0 40 JHAB COc1cc(CC(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc(OC)c1OC 9634784 YMARLFSQSHCQGA-CQSZACIVSA-N 456.520 3.949 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 9638239 MZCFQIJFSMLODZ-XUZZJYLKSA-N 451.523 3.950 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O 9671472 NXOHXNPGXVSEJI-HXUWFJFHSA-N 458.356 3.645 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3-c3ccccc3)CC2)cc1 9675787 COZQXOANFASBEJ-UHFFFAOYSA-N 450.560 3.945 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H](c3ccccc3)N(C)C)cc2)cc1 9703963 RPJVCNXBPIBUSD-RUZDIDTESA-N 481.618 3.618 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2F)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9972992 WOTKOGBALXHVJC-FCHUYYIVSA-N 479.460 3.917 0 40 JHAB Cn1c(C[C@H](NC(=O)CCC(=O)Nc2sccc2C(N)=O)c2ccccc2)nc2ccccc21 10116376 VXOCJSVUUCQUFX-IBGZPJMESA-N 475.574 3.553 0 40 JHAB O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1cc2cc(Br)ccc2oc1=O 10509517 DHCSSNFAVGQLOQ-UHFFFAOYSA-N 484.281 3.960 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2c1 11178508 NJSNNCWFHIALGH-UHFFFAOYSA-N 488.422 3.797 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CNCc2ccccn2)ccc1Cl 12529978 IBLDIAWIRQPULG-UHFFFAOYSA-N 458.971 3.679 0 40 JHAB Cn1c(=O)c2ccccc2n2c(CSc3ccccc3C(=O)OCC(=O)C(C)(C)C)nnc12 12563933 MDTFKAYJYGNHNY-UHFFFAOYSA-N 464.547 3.646 0 40 JHAB CCn1c(SCC(=O)NCC(=O)Nc2ccc(Br)cc2C)nc2ccccc21 12581558 NLSWIMQYEFMAQT-UHFFFAOYSA-N 461.385 3.974 0 40 JHAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 12592578 QJMBCUVTZMZMAA-UHFFFAOYSA-N 452.511 3.535 0 40 JHAB COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 12619874 NFIOVKWVUDCFFN-NRFANRHFSA-N 460.914 3.745 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 12745320 YQAFTWDMTGPLDV-GASCZTMLSA-N 452.960 3.707 0 40 JHAB CCOc1ccc(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1S(=O)(=O)N1CCCCC1 12761568 DPDJKUBBQQQIRA-SFHVURJKSA-N 489.594 3.513 0 40 JHAB CC(C)CN(Cn1nc(-c2ccc(Br)cc2)oc1=S)[C@H]1CCS(=O)(=O)C1 12792299 YWAAYDLEUOQJPD-HNNXBMFYSA-N 460.419 3.738 0 40 JHAB CN(Cc1ccccc1Br)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12820119 SWQBSWGJHURGCO-UHFFFAOYSA-N 491.451 3.997 0 40 JHAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 12854836 YWWRNXRHPTYGCB-NPMXOYFQSA-N 496.530 3.629 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1 12946985 RPOJZABYTUHTRA-UHFFFAOYSA-N 450.366 3.718 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2csc(-c3ccc(Cl)cc3)n2)NC(=S)N1C1CC1 12998727 YNUFZVKPCLRCJQ-LJQANCHMSA-N 475.039 3.990 0 40 JHAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1C 13042399 CMCJJARMPHDMRN-UHFFFAOYSA-N 457.596 3.567 0 40 JHAB CCc1c(C)sc(N[C@](NC(=O)CCc2ccccc2)(C(=O)OC)C(F)(F)F)c1C(=O)OC 13583033 PILLQUQRHVYFRP-OAQYLSRUSA-N 486.512 3.998 0 40 JHAB CN(C)CCCNc1oc(-c2cccc(Cl)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 13683981 WGQYZWOPKHTLEO-UHFFFAOYSA-N 477.970 3.963 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)n1 14006979 WQLQIQYXAHOPPN-HNNXBMFYSA-N 460.943 3.954 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 14271319 YEAVNSLHDJYWNN-UHFFFAOYSA-N 469.485 3.686 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019282 IHNSTKSHHYQYMD-HNNXBMFYSA-N 451.552 3.595 0 40 JHAB CCCCCc1c(-c2ccccc2)n(-c2cccc(O)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15106854 XVTUTSGIMKQZCO-UHFFFAOYSA-N 457.534 3.781 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 15737526 HRJOCJOJZOXDSL-LRYXAPPNSA-N 467.031 3.696 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCCC5)CC2)cc1 15861425 NBTNAYXTYSHHCZ-UHFFFAOYSA-N 478.618 3.738 0 40 JHAB CN(Cc1ccco1)C(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 17790621 JTVKPBGCTHNODN-UHFFFAOYSA-N 455.467 3.746 0 40 JHAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCN(C)CC2)[C@@H]1c1ccccc1 20169545 VBGKZBXJQMLQMT-QFIPXVFZSA-N 465.648 3.988 0 40 JHAB COc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)cc1 20503633 SOKRUUNPZIBSHM-UKILVPOCSA-N 485.628 3.975 0 40 JHAB biogenic,in-vitro O=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)c1ccc(Cl)cc1 20569370 XKQWYPKQBNSJTB-UHFFFAOYSA-N 452.938 3.873 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 22232745 ZUXLFAWSWBAQFK-UHFFFAOYSA-N 497.592 3.520 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1Br 22739228 SCHYLOAHBHUXTM-SECBINFHSA-N 482.425 3.870 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)cc1 22846149 DXKZAGJNBIKVNO-UHFFFAOYSA-N 479.549 3.677 0 40 JHAB CCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCC(C(N)=O)CC3)c(O)n2n1 22853818 VOJPXYXGGBCQMX-HNNXBMFYSA-N 454.383 3.652 0 40 JHAB COCCn1nnnc1[C@@H](c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22928842 XRVXRWHBKMYPSF-HHHXNRCGSA-N 468.605 3.816 0 40 JHAB Cc1ccc(NC(=O)CS(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1 23118450 CFCXSDYQZQAGNT-UHFFFAOYSA-N 485.008 3.659 0 40 JHAB NC(=O)N[C@@H](CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc(Cl)cc1 23844550 AKCAUHGJTAPMNC-INIZCTEOSA-N 485.835 3.608 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)c1nc2ccccc2c(=O)[nH]1 23967828 PZZJZNVOMAOSQB-MRXNPFEDSA-N 480.569 3.506 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccccc4Cl)[nH]n3)CC2)c(OC)c1OC 25070392 CZXPPJVOEGVRLN-UHFFFAOYSA-N 470.957 3.714 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C)cc1OC 27936599 CVNUPSMCXIGJKQ-JTQLQIEISA-N 450.255 3.867 0 40 JHAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)C1=O 31749069 VIZJCENXGXDEPR-SANMLTNESA-N 473.533 3.554 0 40 JHAB CCOC(=O)C1=C(CN(CC)CC(=O)Nc2cc(Cl)ccc2C)NC(=O)N[C@@H]1c1ccc(C)o1 32754850 CMECADSLNHERSK-JOCHJYFZSA-N 488.972 3.682 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 33905377 KEQYJSODVIVFTK-FVJVTNMWSA-N 469.463 3.753 0 40 JHAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 37866311 DKZVAIHJLADWLD-JOCHJYFZSA-N 458.470 3.959 0 40 JHAB Cc1ccccc1[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccccc1 38756630 GOVOHIXGRWOCPD-VWLOTQADSA-N 464.587 3.676 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)c1 40285098 CHHIXSQTAJETDC-DNQXCXABSA-N 457.486 3.923 0 40 JHAB CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 44850206 FACFCTBJFJYRAS-JOCHJYFZSA-N 470.079 3.653 0 40 JHAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(I)c1)c1ccc(OC)cc1 44947432 RQEQZGARMCULRN-INIZCTEOSA-N 461.321 3.738 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc1Cl 57490049 XZHAZUCUKIYCDX-UHFFFAOYSA-N 455.923 3.823 0 40 JHAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCc3nc(NC(=O)NC4CCCC4)sc3C2)cc1 77196402 XOZAUSZTGRKHLI-UHFFFAOYSA-N 490.651 3.517 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 102760302 DSHAQGUAJNATGI-TZRRMPRUSA-N 457.486 3.705 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1 111507918 OYAXMRNNHSSFCS-UCQKPKSFSA-N 471.538 3.791 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(F)cc2)cc1OC 113935485 WMDDTTRFLVJNBI-UHFFFAOYSA-N 462.474 3.816 0 40 JHAB O=C(O)Cc1ccc(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)cc1 217523172 PVLLIAHTTYWYAE-OWOHPLISSA-N 457.914 3.503 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(OC)c(C)c1 222826589 YERYASBLLYSJGP-QGZVFWFLSA-N 460.581 3.845 0 40 JHAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCOCC1 222962890 OQGSSAXQCYXNFJ-KRWDZBQOSA-N 474.648 3.799 0 40 JHAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223289385 PXZGWHGVOXBSFM-HHHXNRCGSA-N 490.600 3.867 0 40 JHAB CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223956926 XHFFAWADWMAWJU-IBGZPJMESA-N 456.967 3.836 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 224040948 YNVXGDYKOLMUOJ-FQEVSTJZSA-N 465.015 3.694 0 40 JHAB CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 224418894 UKXOCJZIXCBZSG-UHFFFAOYSA-N 475.061 3.979 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1 224512362 BZBPELFUZMRCAJ-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224604913 OSUVXRZEBUIDHY-QHCPKHFHSA-N 487.666 3.649 0 40 JHAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cc(C)ccc3OC)S(C)(=O)=O)cc2)c1 224766308 GDEZKNNKTXFRTH-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224938396 YOZXCYLHOLERMR-QHCPKHFHSA-N 468.594 3.979 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)ccc21 225089047 XODSUPAUJDNIAV-UHFFFAOYSA-N 498.424 3.559 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225179301 BHHPCKLOFYFWOC-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COc1ccc([C@H](CC(=O)N(Cc2ccccc2)Cc2ccccc2)NS(C)(=O)=O)cc1 225956696 YEMHLVPDOVAIFR-DEOSSOPVSA-N 452.576 3.905 0 40 JHAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCCC1)CC2=O)NC1CC1 253399968 KGHNMIVRFQOJPL-HJIDZEHQSA-N 451.611 3.513 0 40 JHAB Cc1c(C(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)cccc1N1CCOCC1 257231235 GFWVHKPDBLJDGJ-ATILKMQGSA-N 461.606 3.716 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2cccn3nccc23)CC1 257276315 NTEBZYBGHLULPW-QFIPXVFZSA-N 462.594 3.530 0 40 JHAB COc1ccc([C@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)[C@@H]3CCNC[C@H]23)cc1 257298519 RMBJJNMVMFSOBU-ZONZVBGPSA-N 455.602 3.978 0 40 JHAB CC1(C)NC(=O)N(CCC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)C1=O 257307512 SYYTXKFTTDOAFP-QGZVFWFLSA-N 477.487 3.870 0 40 JHAB CCCCOc1ccc(NC(=O)CN2CC[C@@]3(CCCN3CCc3ccccc3)[C@@H](O)C2)cc1 257337954 YVFDTSZJFYQOFE-XCZPVHLTSA-N 465.638 3.948 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260894155 DFCDBECYKWETAA-NQIIRXRSSA-N 494.057 3.828 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 260997886 RCLBRAQKCGMUPE-GOSISDBHSA-N 494.057 3.746 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408526352 AYCONJFPQGHROZ-UHFFFAOYSA-N 488.013 3.882 0 40 JHAB CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1 408616073 VKKDJUQLCZZGRS-IBGZPJMESA-N 461.518 3.529 0 40 JHAB COc1ccc(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1OC 408626910 YFTRAXGRJORNQB-UHFFFAOYSA-N 484.618 3.984 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(OC)c3)C2)cc1Cl 408635796 DRBHXCSHEJDGAH-HNNXBMFYSA-N 452.960 3.787 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408648415 YBAKVZLWKUPCBK-SUSMOJJHSA-N 470.525 3.573 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1cccc2ccccc12 408662853 NVEWTOOOHINTJU-CWGXUGAXSA-N 466.493 3.947 0 40 JHAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 409017275 YFVNVNGUVLHELU-XVBMGZJVSA-N 458.330 3.844 0 40 JHAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409055743 PQKXDIPKVMKYAB-MYPDDRRYSA-O 497.344 3.613 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)cc1 409342436 DZPMVJYOBKDGCT-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O 409352518 DAVCSHSOTJVTLB-MHWRWJLKSA-N 453.358 3.753 0 40 JHAB Cc1nnc2ccc(CN3CCC4(CCCCc5ccccc5OCCN(C)C4=O)CC3)cn12 643562577 RXKAAUIEUJLHKV-UHFFFAOYSA-N 461.610 3.884 0 40 JHAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N[C@H](CO)Cc3ccccc3)c2C1 643576353 YDQWBMPUTUVGND-DEOSSOPVSA-N 495.664 3.547 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cccc4c3CCCC4)n2)o1 887398 WTCQUUZKVITARN-UHFFFAOYSA-N 476.581 3.602 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 1289811 SVQJDQLBXCBKAP-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB O=C(c1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 1378071 GMZJZHVGHVCTQW-LJQANCHMSA-N 454.910 3.774 0 40 JHAB COc1cc(N(CC(=O)N(C)C)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl 1392333 DHHXDTHBFGOHMG-UHFFFAOYSA-N 451.759 3.939 0 40 JHAB CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(O)cc1 1459563 OLWAKOYPFWSPRD-UHFFFAOYSA-N 467.518 3.903 0 40 JHAB O=C1C(=Cc2cccs2)C(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 1632393 QRBGDEQRAGWLQF-UHFFFAOYSA-N 466.584 3.533 0 40 JHAB COc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1OC 2296595 JICVJDKXDWUFBE-UHFFFAOYSA-N 497.511 3.832 0 40 JHAB CCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OCC 2376364 PQBCWIDLXNZPPK-JCMHNJIXSA-N 479.558 3.869 0 40 JHAB COc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)Nc3ccc(F)cc3)c2cc1OC 2690964 UKCAPNLVGFNKPO-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB COc1ccc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)cc1 4163559 LOOLJAKOJDORIG-GOSISDBHSA-N 473.245 3.724 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 8676865 UIDPWOAPIWMICJ-NRFANRHFSA-N 478.578 3.992 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1[C@@H](c2cnn(C)c2C)[C@@H](C(=O)Nc2ccccc2C)C(=O)C[C@]1(C)O 8843450 ZXGMDTORYIKBDN-CDILPITASA-N 488.588 3.663 0 40 JHAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8939258 FBFWXTIHVVWXNC-NTEUORMPSA-N 491.009 3.830 0 40 JHAB CCOC(=O)N1CCN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccccc2)CC1 8995258 LBULAHKLEKCBRG-UHFFFAOYSA-N 469.925 3.826 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(F)c3)s2)cc1 9364501 GNNIJYSWUBGMTO-UHFFFAOYSA-N 460.512 3.837 0 40 JHAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)Nc1nccs1 9409750 DHHCXSCCKCOVKY-NZNSQFJMSA-N 458.609 3.661 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1 9491264 VSEWDSQXTOVPMY-UHFFFAOYSA-N 485.650 3.763 0 40 JHAB COc1cc(CN(C)C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)ccc1OCc1ccccc1 9721725 YWTGODAEYIRBFJ-LJAQVGFWSA-N 499.567 3.626 0 40 JHAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)NC[C@@H]1COc2ccccc2O1 9727897 IKKMAQBAFIRADO-GOSISDBHSA-N 485.997 3.569 0 40 JHAB CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 9731584 ARMZVUNXRRSTGM-OAHLLOKOSA-N 464.547 3.807 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc2ccccc12 9761887 BAHIIBWHLQDNTG-UHFFFAOYSA-N 457.486 3.888 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(Cl)c2)ccc1N1CCCC1 10009901 UZKPBVRKCNSMFQ-UHFFFAOYSA-N 451.976 3.889 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1C 10029445 APRMMMMOFZHMTE-CQSZACIVSA-N 465.535 3.594 0 40 JHAB COc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1 10219446 NUFXPIOBSXPVFR-UHFFFAOYSA-N 475.636 3.680 0 40 JHAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2ccc(F)cc2)c(OC)c1 10255061 KRQIKOHAQZZIQL-UHFFFAOYSA-N 458.511 3.944 0 40 JHAB COc1ccccc1NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC 10756643 KREZHNNJWGVUOZ-UHFFFAOYSA-N 481.530 3.625 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)c2cc3sc(Nc4ccccc4)nc3s2)s1 11207040 CTNURCCUFMTFJS-UHFFFAOYSA-N 450.592 3.740 0 40 JHAB CC[C@@H](C)N(C(=O)CSc1nc2ccccc2n1CCC(C)C)[C@@H]1CCS(=O)(=O)C1 12520009 QXGRBOLWMFEHJQ-QZTJIDSGSA-N 451.658 3.989 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)cc1 12526208 WWZXMGHVLOMTLL-DEOSSOPVSA-N 467.591 3.837 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)CC2)cc1 12527935 AMKBUWFFDGJFRE-UHFFFAOYSA-N 489.597 3.603 0 40 JHAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)nc2cc(S(N)(=O)=O)ccc21 12627442 OHMAUQJLFIAKMK-MRXNPFEDSA-N 472.636 3.623 0 40 JHAB CC[C@H](C)N1CCC(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)C1=O 12727666 JKXPKTNKRKQMKL-MBSDFSHPSA-N 462.550 3.826 0 40 JHAB CCC(CC)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 13068680 MGGAKWFXDIQOHO-UHFFFAOYSA-N 491.013 3.857 0 40 JHAB Cc1cccc(Nc2nn(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c(=S)s2)c1 13097593 ZQSQWZBYOCSBIV-UHFFFAOYSA-N 479.628 3.829 0 40 JHAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 13121157 GYERMJMWVBARCC-HHHXNRCGSA-N 488.519 3.552 0 40 JHAB CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1nnc(C(F)(F)F)n1C 13139067 LLEPWNXLKYTZEX-CYBMUJFWSA-N 457.522 3.809 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 13164777 KWEUMEMYDRVFRJ-UHFFFAOYSA-N 475.549 3.507 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)o1 13506622 WWVCBCQTFVUUIY-QHCPKHFHSA-N 467.497 3.883 0 40 JHAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1I 13671164 BQYFFELNDPPJBA-UHFFFAOYSA-N 489.375 3.998 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](CC)N(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2 13711491 IWYAKQGEPVLTQJ-KRWDZBQOSA-N 464.609 3.987 0 40 JHAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1=O 13732290 OMVCLIRTFIFPLR-UHFFFAOYSA-N 486.571 3.982 0 40 JHAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCCc1cc2ccccc2[nH]1 13732667 MAROUGBXZJVPBL-UHFFFAOYSA-N 474.995 3.980 0 40 JHAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 14135529 RVJWSSHVIPSVPV-UHFFFAOYSA-N 464.971 3.709 0 40 JHAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 14198809 PPHBWKQKKGSUFW-WBVHZDCISA-N 459.593 3.587 0 40 JHAB CC(=O)Cc1nsc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)n1 15838833 GJEUCLFQKKECDA-UHFFFAOYSA-N 459.491 3.619 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3)cc2Cl)CC1 16574934 NXDAODFWAUBFAN-UHFFFAOYSA-N 475.014 3.537 0 40 JHAB COc1ccc(C(=O)OCc2c(C)noc2C)cc1S(=O)(=O)N1CCCc2ccccc21 16694715 NIIGRXXNRXRSGK-UHFFFAOYSA-N 456.520 3.799 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)c1 17969513 ZBVUWESWYFOWQT-UHFFFAOYSA-N 481.574 3.824 0 40 JHAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccco4)cc3)nc2s1 21016833 JPDGMJBJETYENU-UHFFFAOYSA-N 452.492 3.552 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)[C@H]1c1ccc(OC)cc1 21502366 ISFVOJAUUVLPKZ-BKMJKUGQSA-N 477.561 3.565 0 40 JHAB CCc1cc2c(COC(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2cc1O 22308595 MWNGYXLEIGXHRZ-UHFFFAOYSA-N 453.535 3.827 0 40 JHAB O=C(CCN1CCOCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 22635498 WGSDOQWLBFVQMR-UHFFFAOYSA-N 478.412 3.912 0 40 JHAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)NC1CCCCC1 22851324 USVNFHSOFJWYPP-HSZRJFAPSA-N 450.583 3.911 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(C2SCCCS2)cc1 22866627 IRVYKZGCFURKQT-UHFFFAOYSA-N 464.634 3.829 0 40 JHAB Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)c4cc(C)n(C[C@H]5CCCO5)c4C)cnc32)c1 22879256 IWXFBHAWHNKIEE-OAQYLSRUSA-N 459.550 3.679 0 40 JHAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N(C)CC(=O)Nc1ccccc1Br 23038672 ZCXBMKIBHPAWMO-CYBMUJFWSA-N 456.348 3.591 0 40 JHAB COc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCO5)C3=O)cs2)cc1 23967744 GTANSHSDVVRPCP-HSZRJFAPSA-N 451.504 3.557 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2c[nH]c3ccccc23)cc1 23983847 OEZLVIKCXIKUTA-RNWIMVQKSA-N 496.567 3.892 0 40 JHAB COc1ccc(C(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)cc1S(=O)(=O)NC(C)C 24494362 KNFMVIYYRWGVGF-UHFFFAOYSA-N 497.658 3.729 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3cc(OC)ccc3OC)nnc2-n2cccc2)c1 28534814 HCTYQNFAHQCOMX-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(I)c2)CC1 32753802 XKMSIYKPTXITOY-UHFFFAOYSA-N 454.695 3.543 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)Cc2csc(N3CCCC3=O)n2)c(OC)c1 32854632 ZALVFSKONBDCFZ-UHFFFAOYSA-N 480.546 3.721 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1 40400237 FSHCAFPBUMTBNV-INIZCTEOSA-N 485.422 3.799 0 40 JHAB Cc1ccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2C)cc1 41089591 YDISHMFOEDRSPP-UHFFFAOYSA-N 461.474 3.587 0 40 JHAB CCC(=O)Nc1cc(-c2ccc(C)cc2)nn(CC(=O)Nc2ccccc2Br)c1=O 46079283 KGFVIMOLRUAONJ-UHFFFAOYSA-N 469.339 3.968 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)no2)cc1OC 46085655 YHOFZUAEJNJBOG-UHFFFAOYSA-N 459.505 3.624 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(SC)c2)c1=O 57490803 MUOGDNISIQBYQS-UHFFFAOYSA-N 453.545 3.583 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)cc2c1 57607022 CXVZWQXKWGWQCQ-QFIPXVFZSA-N 450.587 3.763 0 40 JHAB CCCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)[C@H]1CCCN(Cc2ccccc2)C1 58202976 ISUJWOOALZWXGW-QHCPKHFHSA-N 455.624 3.526 0 40 JHAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Br)c3)c2=O)c1 67217884 XEIZVAPEZBEWAJ-UHFFFAOYSA-N 470.348 3.924 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cccc(C)c5C)CC4)ccn3n2)cc1 67262504 QNAMJLDCQLUSRK-UHFFFAOYSA-N 499.615 3.917 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)c2cc3ccccc3o2)c1 89481793 JBNXYPMFVWLGDH-UHFFFAOYSA-N 481.482 3.988 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(Cl)cc1 89781079 AFYJUAUYSZFBLV-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 100798728 PKADANAAXXZXPE-ZRZAMGCNSA-N 472.520 3.636 0 40 JHAB COc1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O 101342601 DBSWNUFAAFQILV-KEZOAJOQSA-N 469.472 3.596 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 103002220 ZQDXUEHIPIDKFB-GMEJZMGFSA-N 485.971 3.875 0 40 JHAB C[C@H](OC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)N[C@@H]1CCCC[C@@H]1C 105667965 QSBZXEZQQYEQIO-NPPFBWRTSA-N 458.580 3.869 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CSC(=S)N3CCc4ccccc4C3)CC2)cc1 215759331 LADJJVXHCULKFQ-UHFFFAOYSA-N 453.633 3.614 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1 222565183 XCAAUBVBSRSAJB-OAQYLSRUSA-N 472.607 3.757 0 40 JHAB O=C(NCCOc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 223547922 QQAHGKPQRCUGGC-UHFFFAOYSA-N 452.576 3.577 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cccc(Cl)c2)cc1 223837937 GDDYDZQWGZVJMM-UHFFFAOYSA-N 488.993 3.877 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 223845170 UDGOHEPMNPPGCL-SFHVURJKSA-N 486.615 3.715 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC 223888820 JNQJSCFHQCUODE-INIZCTEOSA-N 463.372 3.780 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224210459 YZSWSBAGPMSWMD-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB COc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224519538 KIGSMUGDIFZCLB-UHFFFAOYSA-N 459.336 3.907 0 40 JHAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1 224817655 ZSRNEPSQERCHEF-UHFFFAOYSA-N 496.585 3.541 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224835608 KKUIYBKFDKFXII-MHZLTWQESA-N 497.705 3.963 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225025177 SMGYJEBTOSWNTJ-FCHUYYIVSA-N 487.666 3.710 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2C)cc1 225254924 QRPWDHVVQUWVFL-IBGZPJMESA-N 452.532 3.674 0 40 JHAB CC[C@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225337424 PDUXZCWOOCQIHE-IBGZPJMESA-N 470.538 3.796 0 40 JHAB COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1S(=O)(=O)N1CCCCCC1 226046128 KULRRMTVIDTHQH-UHFFFAOYSA-N 496.589 3.571 0 40 JHAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1cccc(Cl)c1 408559768 YSKXEAXQVUGZGP-UHFFFAOYSA-N 474.922 3.808 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cc(C)cc(C)c2)cc1 408608504 NNRWCJYSOJRZGB-UHFFFAOYSA-N 463.559 3.792 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 408611150 SFGBBYWOGNTWPO-KRWDZBQOSA-N 469.529 3.517 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(Br)cc1 408644988 JHRVTIGKUSOIFN-UHFFFAOYSA-N 476.348 3.948 0 40 JHAB Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc(Br)c1Cl 408645877 NAMVTPXGNKGIRD-HNNXBMFYSA-N 479.758 3.941 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408657626 IRRRXYLPFDTOMH-HTILJSPASA-N 484.552 3.882 0 40 JHAB COc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccc(Br)cc1 409046685 LEMJKYRQHPYDGX-MKMNVTDBSA-N 482.128 3.980 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC(C)C)Cc2ccc(Br)cc2)cc1 409060456 VLLOUNFRHIZFCE-UHFFFAOYSA-N 453.402 3.721 0 40 JHAB COC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409168696 ROQJWNJBOXJBHB-OQLLNIDSSA-N 465.687 3.752 0 40 JHAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 409338836 BXSCBALBQDWEBG-UDWIEESQSA-N 464.547 3.675 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Br 409352258 WZFVRQDYQXQLEL-LZYBPNLTSA-N 461.293 3.853 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OC 409374821 ADBFMRIZQPCXEO-YVLHZVERSA-N 483.384 3.905 0 40 JHAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1c(OCC(=O)N2CCCCC2)ccc2ccccc12 713059 ZEBDYYNRTYXBBA-HSZRJFAPSA-N 467.591 3.587 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5cc(C)ccc5C)c4[nH]3)C2)cc1 1334060 WTUFIQGGGDNSKF-FQEVSTJZSA-N 456.550 3.508 0 40 JHAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(CN3CCCCC3)cc2)cc1 2404594 PWQMRDTZKUDIRO-UHFFFAOYSA-N 458.562 3.689 0 40 JHAB Cc1c(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C 3286974 LMKVETMUGYSTKD-UHFFFAOYSA-N 493.633 3.711 0 40 JHAB C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NC1CCCC1 3373805 BVPVBMYVDYSRTP-INIZCTEOSA-N 451.596 3.800 0 40 JHAB Cc1ccc2cccc(OC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c2n1 3419496 KZGUOGAZFYKKAV-UHFFFAOYSA-N 482.558 3.711 0 40 JHAB COc1cc([C@H]2c3cc4c(cc3[C@H](O[C@@H]3CCCCO3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 4758770 SWHRJVKQGVUYGL-KQIIRLGVSA-N 498.528 3.960 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 6078250 YVGTWNQKYPNERG-UHFFFAOYSA-N 451.640 3.840 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCCCC2)cc1 6442573 OBRVVTOWJOBVLC-XMMPIXPASA-N 458.566 3.764 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(C)n(C)c4C)c(=O)n32)cc1 8396209 FHAMYMCKUSQHGO-XPCGLTFESA-N 493.629 3.541 0 40 JHAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 8595248 NWELZERMBSJTOQ-AREMUKBSSA-N 475.545 3.730 0 40 JHAB Cc1ccc(-c2nc3c4ccccc4n(CC(=O)N4CCN(c5ccccc5F)CC4)c(=O)n3n2)cc1 8601949 CCOSQTYUOGUFJH-UHFFFAOYSA-N 496.546 3.508 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1[C@H](c2cnn(C)c2C)[C@@H](C(=O)Nc2ccccc2C)C(=O)C[C@]1(C)O 8843452 ZXGMDTORYIKBDN-JHXDXHAQSA-N 488.588 3.663 0 40 JHAB COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1 8879849 ZXNUTUSJHPFNSH-NRFANRHFSA-N 455.555 3.834 0 40 JHAB biogenic COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)cc2)c1 8923254 VAPDTZJYPNMTIW-HXUWFJFHSA-N 473.481 3.693 0 40 JHAB COc1ccc(N(CCC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 9128364 YCEPXTZTICMKJT-UHFFFAOYSA-N 453.564 3.609 0 40 JHAB CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1Cl 9130502 VMDUJFYGQHFEKL-SFHVURJKSA-N 457.987 3.657 0 40 JHAB O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1 9255240 HLKXDSSUMUVODX-FQEVSTJZSA-N 495.992 3.669 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@H](C)c3cccs3)c2)cc1 9378551 YFEXVHMKBKJFQF-OAHLLOKOSA-N 474.560 3.592 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3cccc(F)c3)C2)c1 9380943 IWSYQWJGBOSSFY-QFIPXVFZSA-N 491.541 3.876 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21 9383826 JVLPMGBKWYZLCS-HNAYVOBHSA-N 460.983 3.713 0 40 JHAB CCCCN1C(SCC(=O)N2CCOc3ccc(C)cc32)=NS(=O)(=O)c2ccccc21 9530337 BUHZVSSXEUXWPQ-UHFFFAOYSA-N 459.593 3.819 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 9631694 CLMXVGVNBNPFAY-IBGZPJMESA-N 466.719 3.517 0 40 JHAB COc1ccc([C@@H](NC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c2ccccc2)cc1 9633572 ITXUTRHVDSNFQS-ZEQRLZLVSA-N 477.586 3.664 0 40 JHAB Cc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12 9707998 GVOVPQZVLMWCSE-UHFFFAOYSA-N 469.991 3.766 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 9877893 JXHSEWLLZCODMK-UHFFFAOYSA-N 494.640 3.833 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C 9909073 LHMKJKHUZIJTTG-HSZRJFAPSA-N 469.563 3.748 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 9963647 CDWSTACKRNUAOD-GOSISDBHSA-N 493.416 3.740 0 40 JHAB O=C(Nc1c(F)cccc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974414 LPAGNKLGVZKYEV-LBPRGKRZSA-N 459.312 3.767 0 40 JHAB CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)cc1 10272765 QWLHOVJCROIDPL-UHFFFAOYSA-N 463.968 3.549 0 40 JHAB CC(C)Cn1c(S[C@@H](C)C(=O)NC(=O)NC2CC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 10534469 KJHXZZBJZCWQHO-OLZOCXBDSA-N 462.641 3.708 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1 10814393 FUHAXBVAQKTFKX-UHFFFAOYSA-N 495.605 3.807 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2c(c1)OCCCO2 11325344 DBXRCFNMQMBFDW-UHFFFAOYSA-N 482.514 3.672 0 40 JHAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nn1cnc2scc(-c3ccco3)c2c1=O 11402820 JPSSLQULWLAUGP-UHFFFAOYSA-N 477.527 3.740 0 40 JHAB COc1c(C[C@@H]2CC(CNCc3cccc(C(F)(F)F)c3)=NO2)cc2c(c1OC)OCO2 12418041 LNILFWUOUPSEQT-QGZVFWFLSA-N 452.429 3.929 0 40 JHAB COc1cc(OC)cc([C@H](NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)c2nccn2C)c1 12506661 AONRTEQLMUEXGS-ZDUIWUOISA-N 469.925 3.781 0 40 JHAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(-c2cnc(C)o2)cc1 12525765 WNZMKFVWHFPOJF-UHFFFAOYSA-N 451.298 4.000 0 40 JHAB C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccc(F)cc1 12630820 IJIOTDCJXOLLOZ-HNNXBMFYSA-N 456.495 3.889 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl 12662113 UBVMGKVHBACUPT-VBKZILBWSA-N 465.289 3.809 0 40 JHAB biogenic Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)CCOc4ccccc43)ccc2C)c1 12786364 QLQGKGNBPYDISH-UHFFFAOYSA-N 479.558 3.858 0 40 JHAB CCCOc1ccc([C@H]2CN3C(=O)CN(CCOC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 12873056 BBGZBKMAMXUSDA-NGOKVRLYSA-N 491.588 3.643 0 40 JHAB biogenic Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)c1C 12899419 RLBFWICUXWCLOI-FQEVSTJZSA-N 486.634 3.970 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1 13113203 JCBKOADXSCWJCD-UHFFFAOYSA-N 490.585 3.728 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)c1 13501657 QDIYLBAZGVUGCG-UHFFFAOYSA-N 468.554 3.967 0 40 JHAB CCCCCOc1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OCC 13645712 IVCIIKWHXRIADN-PGMHBOJBSA-N 463.559 3.694 0 40 JHAB CC1(C)Cc2c(sc3c2c2nc(Cc4ccccc4)nn2c(=O)n3CC(=O)N2CCCCC2)CO1 13736187 JFOGYOFLSUKIHC-UHFFFAOYSA-N 491.617 3.560 0 40 JHAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 15737730 KNOWQDXDWPXFCZ-UHFFFAOYSA-N 485.027 3.707 0 40 JHAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1N1CCOCC1 17840259 XMZRMMXOFAYNLM-SFHVURJKSA-N 466.611 3.598 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)CC1 17897342 CZVIEVQOYPHNGY-MRXNPFEDSA-N 492.045 3.803 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)S(C)(=O)=O)cc1 19925849 AEZQOJDOGHTRHP-UHFFFAOYSA-N 487.651 3.944 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936093 ASEFXXFEESPBRL-HSZRJFAPSA-N 482.558 3.872 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936095 ASEFXXFEESPBRL-QHCPKHFHSA-N 482.558 3.872 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(CN2CCOCC2)c1 20104327 KRNSECMGDVMZHM-UHFFFAOYSA-N 451.548 3.572 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20106792 WUSYFMBJISYHCC-INIZCTEOSA-N 477.424 3.969 0 40 JHAB Cc1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 21455636 JZLOHMVSCOQXPI-LJQANCHMSA-N 466.607 3.547 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1C 22097307 SSJUXDSBKLTBTC-MRXNPFEDSA-N 477.517 3.705 0 40 JHAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1 22230361 LLLCTLYKEMJRPA-KRWDZBQOSA-N 460.449 3.953 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(C)n(-c4ccc(OC)cc4)c(=O)c3c2)cc1 23143978 VKSMOXUUZAEPNE-UHFFFAOYSA-N 493.541 3.680 0 40 JHAB COc1ccc(CN(C)C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1F 23735039 RAIPWXFDEKDRQU-UHFFFAOYSA-N 460.502 3.975 0 40 JHAB C[C@H]1CCCCN1C(=O)c1ccc(CNC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)cc1 27478006 YBPOQFMBTUJKBD-KKSFZXQISA-N 456.974 3.771 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32640025 WOECAGJVVQVLOK-UXHICEINSA-N 478.039 3.612 0 40 JHAB CCOc1cc(C(=O)O)cc(I)c1OCC(=O)Nc1ccc(F)cc1 33786491 ZYTPIKOZNPYULN-UHFFFAOYSA-N 459.211 3.545 0 40 JHAB Cc1sc2ncc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)n2c1C 35373130 HFPBBOJGWHUEPW-UHFFFAOYSA-N 458.587 3.920 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1 35900485 TUZCWSSTLFAZAL-VBVDBJQASA-N 490.556 3.969 0 40 JHAB O=C(NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1COc1ccccc1 40119670 XOOZHOXHQXYOIL-UHFFFAOYSA-N 461.537 3.873 0 40 JHAB Cc1cccc(O[C@@H](C)C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1 41089873 BNQXFGSSZFZRBU-AWEZNQCLSA-N 454.939 3.864 0 40 JHAB Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NC[C@H](O)COc1cccc(C(F)(F)F)c1 58296687 NTDTYCSQEXAHRV-KRWDZBQOSA-N 451.445 3.924 0 40 JHAB COC(=O)CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1 64864646 IENOHLQQPLOBPJ-UHFFFAOYSA-N 486.553 3.914 0 40 JHAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)c1CCO 67301670 GDBUNXCEDOHAQL-KRWDZBQOSA-N 453.970 3.544 0 40 JHAB COc1ccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)(C)C)no4)cn3)c2C)c(OC)c1 71768644 PSONBZWILWJHKZ-UHFFFAOYSA-N 476.537 3.870 0 40 JHAB COc1cccc([C@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCN2CCN(C)CC2)c1 97165247 UBTUOBSLKLLIDT-HSZRJFAPSA-N 485.426 3.773 0 40 JHAB CC1CCN([C@@H](C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)CC1 195529615 DQJVNZHHJXETAN-MSOLQXFVSA-N 456.052 3.611 0 40 JHAB COC[C@@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218242483 ZORPNXOZDPHFCF-SOLBZPMBSA-N 459.745 3.760 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 222858527 IBXSLZCFZXVUCA-CYBMUJFWSA-N 469.763 3.653 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N(CC)CC)c3)cc2)CC1 222925188 UYPOSHKLOQNTEX-UHFFFAOYSA-N 474.579 3.573 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222963226 MNISXSVTQQTPMQ-NRFANRHFSA-N 487.666 3.910 0 40 JHAB CC[C@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223134324 LRZGVWHJPYBLLV-QFIPXVFZSA-N 480.652 3.521 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1I 223530545 KBLZFQQSQUPWDQ-UHFFFAOYSA-N 483.327 3.810 0 40 JHAB COc1ccccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223802500 ZGCSOWHCMCWAQD-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224174504 HCUYYINTJANBPK-VWLOTQADSA-N 495.645 3.712 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225186914 ANOCFUPKOGUMBO-QHCPKHFHSA-N 463.578 3.705 0 40 JHAB FC(F)(F)c1ccc(N2CCN(C3CCN(C[C@@H]4COc5ccccc5O4)CC3)CC2)nc1 240122684 WGXHLKRHMPJGAM-HXUWFJFHSA-N 462.516 3.527 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](C(=O)OC)(c2ccccc2)N[C@H]3c2ccccc2C)cc1 245230597 VBQBEGBSSXNDNY-JLMYGFKKSA-N 484.552 3.912 0 40 JHAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Cl 257225492 FGMJLPVWOVUVAP-UHFFFAOYSA-N 450.988 3.515 0 40 JHAB CC(C)CN1C(=O)C2(CCN(C(=O)CNC(=O)c3ccccc3)CC2)C[C@@H]1Cc1ccccc1 257246136 ISQDNBAGBHKAMP-DEOSSOPVSA-N 461.606 3.525 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260913905 FZOUWFCUUHHKIF-OALUTQOASA-N 494.057 3.601 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260942348 IVEIKXGJXXYGRQ-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 408549514 ZFPFZLXFYSICIB-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB Cc1nnc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)s1 408683654 IOOXJGOHDLHFLJ-HKLCCBSLSA-N 467.976 3.798 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccco3)c2=O)=N1 409031599 HPALMBKHFFSFQX-YMFQVDJJSA-N 486.977 3.834 0 40 JHAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)cc1 409162295 ZQLAVGFAVMARBD-SFHVURJKSA-N 481.622 3.603 0 40 JHAB CCC[C@@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 409385580 AQCDEKCIVJLXQV-MRXNPFEDSA-N 453.402 3.945 0 40 JHAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1cnnc1 585270067 BKZJETXZUBCAMD-MHZLTWQESA-N 480.609 3.779 0 40 JHAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2ccccc2OCc2ccccn2)c1O 1547208620 VRCGIZACUYLJST-OAQYLSRUSA-N 466.534 3.568 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc1 627606 SQRFQMWVLNNMGU-ZDUSSCGKSA-N 461.923 3.516 0 40 JHAB O=S(=O)(c1cccc2c(S(=O)(=O)N3CCCCCC3)cccc12)N1CCCCCC1 841047 KTKCFPJXQUWUEZ-UHFFFAOYSA-N 450.626 3.969 0 40 JHAB O=C(c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1)N1CCOCC1 996319 COZULDRCPQUIDM-UHFFFAOYSA-N 465.303 3.875 0 40 JHAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN(C)C)CC(=O)N32)cc1 2158127 GLNJAUHWOSRMOG-SHQCIBLASA-N 458.606 3.928 0 40 JHAB biogenic O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3318964 ZGZWXNBTAJZZNH-UHFFFAOYSA-N 481.540 3.842 0 40 JHAB Cc1cc2nnc(SCC(=O)N3CCC(C(=O)Nc4nccs4)CC3)n2c2ccccc12 3408902 FWYLAOGIWJJXNQ-UHFFFAOYSA-N 466.592 3.617 0 40 JHAB O=C(Cn1cc(/C=C2\N=C(S)N(c3ccccc3)C2=O)c2ccccc21)NC[C@@H]1CCCO1 3641987 YZZOSEZPCLKZLM-IAFWPLRWSA-N 460.559 3.610 0 40 JHAB CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)C(C)C 4058110 OWAMMHNWPRJQIY-UHFFFAOYSA-N 469.557 3.590 0 40 JHAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)cc2)c1 4123076 JZMPMLVZXBDSON-UHFFFAOYSA-N 456.612 3.753 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)NCc3ccccc3)n2)cc1 7060220 QKIVSJYRNXNPBI-UHFFFAOYSA-N 479.480 3.651 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8720391 FOHNKQWCLMRZHZ-UHFFFAOYSA-N 497.539 3.969 0 40 JHAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8727028 WQLJUPDQGVFVDK-SFQUDFHCSA-N 495.649 3.707 0 40 JHAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCc2ccccc2)s1 8912380 GAGZLBVXOCXKCP-UHFFFAOYSA-N 456.998 3.687 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C 8968167 FVBFXLXCMXERMV-LJQANCHMSA-N 453.582 3.998 0 40 JHAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2 9103940 RWGDHDMDQUUUMJ-MRXNPFEDSA-N 453.495 4.000 0 40 JHAB CCC(=O)N(c1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)C1CC1 9461872 GQIXEYGAOOASIO-UHFFFAOYSA-N 494.664 3.593 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 9491550 ZLWGOZKOJGVVQB-UHFFFAOYSA-N 477.571 3.584 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCOCC1 9509698 UZPXMEGTNMTYFH-UHFFFAOYSA-N 461.584 3.707 0 40 JHAB CCCN1C(SCC(=O)Nc2cc(Cl)ccc2OC)=NS(=O)(=O)c2ccccc21 9530285 KKGHRFSZZXQQBZ-UHFFFAOYSA-N 453.973 3.995 0 40 JHAB CCOC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1 9630438 ZGIFZUIVZASREY-UHFFFAOYSA-N 451.545 3.622 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)C1=O 9633627 JEVHLCUTYWGBRR-HHHXNRCGSA-N 486.528 3.743 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)c1 9751154 XKDYMRCDFHXBRV-GOSISDBHSA-N 479.558 3.739 0 40 JHAB COc1ccc(Cn2nnnc2SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 9783521 MQZIJOSAZQUCKY-UHFFFAOYSA-N 467.551 3.892 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCCc2ccc(-n3cccn3)cc2)c1 10117672 MUXLPXRKGWMIQV-UHFFFAOYSA-N 476.558 3.654 0 40 JHAB Cc1cc(C)cc(-n2c(SCC(=O)NCCc3ccccc3)nc3c(c2=O)SCC3)c1 12140568 JJVOZEIJZSAOEE-UHFFFAOYSA-N 451.617 3.949 0 40 JHAB O=C(NCCSCc1ccccc1F)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12771265 FSXKWQYQYUWBCM-HNNXBMFYSA-N 463.021 3.743 0 40 JHAB O=S(=O)(c1cccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)c1)N1CCOCC1 12812503 FDTZZMDRDKSNMV-UHFFFAOYSA-N 496.614 3.900 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(C)Cc1ccc(F)cc1F 12856885 JHGRWZUEMQHEFS-UHFFFAOYSA-N 472.513 3.997 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H](c2cccs2)N2CCOCC2)nc1 12861653 TYFGCJLNPGMQDM-OAQYLSRUSA-N 472.636 3.844 0 40 JHAB CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(C(C)C)cc2)C(C)C)CC1 12873327 DJMWWTLJPAMPTC-GOTSBHOMSA-N 458.647 3.501 0 40 JHAB biogenic O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@H](Sc1ccccc1)c1ccccc1 12875634 QVBBSANUSCIQGU-XMMPIXPASA-N 482.627 3.857 0 40 JHAB Cc1c(Cl)cccc1Nc1nn(CN2CCN(C(=O)[C@H]3CCCO3)CC2)c(=S)s1 12907976 FGQHYLBXSWWKAP-MRXNPFEDSA-N 454.021 3.660 0 40 JHAB CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12976911 LPMFZCQULLXJOO-UHFFFAOYSA-N 457.958 3.688 0 40 JHAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508318 FYUIZEWKADVQPB-SANMLTNESA-N 489.551 3.724 0 40 JHAB NC(=O)C1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1 13607336 BBYBTHWBPBGNNI-DHZHZOJOSA-N 455.511 3.519 0 40 JHAB O=C(CSc1nc(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1ccccc1 13654258 WLQZKKMBCSXXOH-UHFFFAOYSA-N 495.626 3.734 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccccc1 13670862 BMSOFIZWUXXAQV-UHFFFAOYSA-N 494.057 3.926 0 40 JHAB COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)c1 13956703 QPISPVZGCMDQAC-UHFFFAOYSA-N 479.484 3.503 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cc3c(cc2Br)OCO3)CC1 14019654 WMSNVAZYBCDOPT-UHFFFAOYSA-N 461.312 3.757 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccccc1 14114849 VSFZKPWZVXLPAO-VWLOTQADSA-N 461.606 3.669 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 14257310 GJMQAVSZQVAFNE-VLOXRPPESA-N 450.535 3.671 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)N1C(=O)COc2ccccc21 15019095 FQBUEKDSSXGFGB-INIZCTEOSA-N 451.552 3.824 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CCC(=O)c2ccc(Br)cc2)cc1 15097428 YILAZVLFGHEUQO-UHFFFAOYSA-N 481.412 3.759 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SC[C@@H](O)COc4ccc(F)cc4)nnc23)c1 15240982 WPYWZXSGXJIKFW-SFHVURJKSA-N 492.532 3.713 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]12 16011667 GNJAHZIZGIPPGZ-DYXJYMTDSA-N 476.385 3.672 0 40 JHAB Cn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2c(-c3ccccc3)c[nH]c2c1=O 16840972 VGHDEUJFNNEODQ-UHFFFAOYSA-N 477.565 3.509 0 40 JHAB CCc1c(C)sc2nc(S[C@H](C)C(=O)NCc3cccs3)n(CCOC)c(=O)c12 16995757 MNHWJVJJSYUKFB-CYBMUJFWSA-N 451.639 3.834 0 40 JHAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2cc3ccccc3oc2=O)c2ccco2)ccc1F 17011118 VMBUNQWJBKMVKK-OAQYLSRUSA-N 455.463 3.779 0 40 JHAB CCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1 18600678 PQWQMLQUBYTXRR-QAPCUYQASA-N 463.577 3.549 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1 19818276 MTLPCNUZPYPATD-FGZHOGPDSA-N 481.549 3.921 0 40 JHAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2)Oc2ccc(Cl)cc21 20037706 GKIBKKLVPZWHOK-HNNXBMFYSA-N 480.167 3.922 0 40 JHAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(C)cc2C)[C@@H](C)C(=O)NC2CCCC2)cc1 20097749 UFAVMUSZSMHNSG-AAKBJARWSA-N 497.661 3.780 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C)cc4)cc3)CC2)c1 20411670 DEHZJARQNGMNHI-UHFFFAOYSA-N 489.572 3.992 0 40 JHAB Cc1c(F)cccc1S(=O)(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)cc1 21275786 QPDZVQLJFLQBHW-INIZCTEOSA-N 488.541 3.896 0 40 JHAB Cc1cccn2c(=O)c3cc(C(=O)N4CCN(c5ncccc5C(F)(F)F)CC4)sc3nc12 21670100 GSBJXTWABICUOT-UHFFFAOYSA-N 473.480 3.594 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)[C@H](C)NC(=O)C(C)(C)C 22525145 NJNTZSAOOINOFW-ZDUSSCGKSA-N 464.540 3.526 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc12)N1CCOCC1 23107764 SGWFMTGHWKHASJ-QHCPKHFHSA-N 451.954 3.930 0 40 JHAB C[C@@H](Sc1ccc2ccccc2c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 23430988 OCKVPGCZBYYOOJ-QGZVFWFLSA-N 456.589 3.980 0 40 JHAB O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 23538173 QTPBZKSSDBOEEZ-HSZRJFAPSA-N 463.622 3.843 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)CC1 23844735 WYTYSJWTESQQTM-VMPITWQZSA-N 467.635 3.578 0 40 JHAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(Cc2ccc(Br)s2)CC1 23883255 MDOXMZANBCCXLB-UHFFFAOYSA-N 486.435 3.667 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3cccs3)CC2)c1 23968465 KFLKQHKEXIMIAN-IBGZPJMESA-N 481.643 3.846 0 40 JHAB Cc1nn(C)c(C)c1CCC(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 25599292 CJCKAMJQISZBBK-UHFFFAOYSA-N 462.959 3.768 0 40 JHAB CN(C)C(=O)COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)cc1 25657424 OHNGQOQGTRDTHH-FQEVSTJZSA-N 459.546 3.798 0 40 JHAB O=C1[C@H]2CCC[C@@H]1CC(C(=O)N1CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC1)C2 27608469 KQXWPKZYMXXIHL-YIONKMFJSA-N 492.947 3.587 0 40 JHAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cs1 32424191 ZLYRCDJOTVYOKU-QFIPXVFZSA-N 453.589 3.861 0 40 JHAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccc(C)c(C)c3)n2CC)s1 32579379 MLXFXMDVIFDDEL-AWEZNQCLSA-N 473.628 3.629 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)c(OC)c1 32604097 DGBYWFVBBWGVHO-UHFFFAOYSA-N 458.540 3.730 0 40 JHAB C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1cnc2c(cnn2-c2ccc(F)cc2)c1=O 32776258 SEISFALSIKWVFA-SFHVURJKSA-N 459.525 3.764 0 40 JHAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1 32933139 LAAOWTHOWYYZMV-MRXNPFEDSA-N 497.481 3.855 0 40 JHAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)OCC(=O)N1CCC(Cc2ccccc2)CC1 32954715 GGJLYOFDNVZUNF-UHFFFAOYSA-N 475.541 3.685 0 40 JHAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCCC1=CCCCC1 33915906 DXPWPZASRNWHQO-UHFFFAOYSA-N 451.954 3.872 0 40 JHAB COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3cc(OC)c(OC)c(OC)c3)n2)c1 35425116 SPUJAPJHHWROEU-IBGZPJMESA-N 470.526 3.520 0 40 JHAB biogenic,in-vitro Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1C 38828147 ZNTUSMUKSMOTOE-JOCHJYFZSA-N 485.588 3.910 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57640985 VUUBSPMEXPGBDN-ZCYQVOJMSA-N 488.592 3.856 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)N4CCN(Cc5cccc(O)c5)CC4)CC3)c2c1C 58265245 FBROVMLIOMMENF-UHFFFAOYSA-N 465.623 3.575 0 40 JHAB CC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 59416481 HVMBBMCYZIQFID-RDJZCZTQSA-N 491.139 3.535 0 40 JHAB CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)nc2)[C@H](C(=O)OCc2ccc(Cl)nc2)C1 72203332 YKKILICFFHHMFL-KRWDZBQOSA-N 481.380 3.948 0 40 JHAB Cc1cc([C@H](O)CCNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(C)o1 90613516 SEPNWKZGQABMTB-OAQYLSRUSA-N 481.574 3.729 0 40 JHAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H](CC(C)C)C(=O)N3CCCCC3)CC2)cc1 95471300 PVAQEMWWEGFAET-IWAAJCSBSA-N 491.698 3.623 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)N1CCCN1[C@H]2c1ccc(Br)cc1 102686785 SRCXNUZLSXTUNZ-FGTMMUONSA-N 491.183 3.747 0 40 JHAB O=C(Nc1cccc(F)c1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 113949336 RLOIBEBBRZQJQA-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222978603 QROWUZGIIVMEIP-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223187874 NFZJZKXDCLXMBM-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223833493 RVJYLYCTOQMPIM-LJQANCHMSA-N 494.057 3.830 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccccc1Cl)CN2S(=O)(=O)c1ccccc1 224495249 WHNRPSHGWOBXPH-QHCPKHFHSA-N 486.977 3.800 0 40 JHAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)S(C)(=O)=O)c1 224720628 CECFTSKIRRUEBO-UHFFFAOYSA-N 458.580 3.900 0 40 JHAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)c1 224831926 YDMUYGZNFAXXPY-XZOQPEGZSA-N 475.578 3.597 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224834955 XYGFGDCKAXZBHY-UHFFFAOYSA-N 487.641 3.670 0 40 JHAB C[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225060778 BJJSWLQCEPMMEA-SNVBAGLBSA-N 474.391 3.700 0 40 JHAB CC(C)(NC(=O)c1ccccc1)C(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1 257205429 AYZMCVQPBOWVBY-HFZDXXHNSA-N 469.532 3.528 0 40 JHAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257239617 HQDJHUAUPZXAMX-NRFANRHFSA-N 463.553 3.529 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(OC)c1 408526481 BNQWITZFCIJLFU-UHFFFAOYSA-N 460.483 3.661 0 40 JHAB O=C(CCc1ccc2c(c1)OCO2)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 408564211 WESRMRHOZAEOBM-LJQANCHMSA-N 485.256 3.998 0 40 JHAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)CCC1=O)c1ccc(OC(=O)c2ccccc2)cc1 408640320 APJCSSOBNLTYLU-UHFFFAOYSA-N 490.899 3.948 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408641140 KRYUQTGRJVTAGM-CVGCNIMZSA-N 496.563 3.507 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1 408645075 JRUZOJSCGVUGTL-LBPRGKRZSA-N 481.730 3.646 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)CC1=O 408651945 BVAJKHRFEJDSDT-MRXNPFEDSA-N 489.366 3.999 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 408753781 QDPNQBZJYDOXQS-RZXXJPOTSA-N 463.946 3.543 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)cc1 409053467 KDXCMGMKMHSNHS-CLJLJLNGSA-O 489.571 3.697 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)cc1 409108122 VEPZLQWLSBJOQM-LDADJPATSA-N 472.519 3.786 0 40 JHAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c1O[C@H](C)C(=O)O 409240368 GWQBTCJEWUZUCA-MXDDHBLUSA-N 484.530 3.839 0 40 JHAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2Cl)CCO1)N1CCOCC1 585287614 ZOJCOXGHAGFKSB-DEOSSOPVSA-N 493.387 3.533 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCOCC3)cc2Cc2cccc(c2)C1 643580676 ZUTCXELWJJXWSI-UHFFFAOYSA-N 452.595 3.617 0 40 JHAB CN1CCCCCCCN(C(=O)c2cn(C)nn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583619 DELRJSKLSGAXPB-GGAORHGYSA-N 453.587 3.684 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 879994 VFROVXHQAPJEAA-UHFFFAOYSA-N 487.025 3.721 0 40 JHAB O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccc(F)cc1 887775 LMKLDIRTEDBTMV-UHFFFAOYSA-N 498.971 3.539 0 40 JHAB O=C(COC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1 896126 OALABGSSVGINON-DNQXCXABSA-N 459.498 3.852 0 40 JHAB CCCc1cc(=O)n2c(C(=O)Nc3cccc(C(=O)OC)c3)c(C(=O)Nc3ccccc3)sc2n1 1320844 HRNHZLGHIUQASG-UHFFFAOYSA-N 490.541 4.000 0 40 JHAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1OC 2103097 IWNDJNJZIWFDHF-LVXARBLLSA-N 471.513 3.663 0 40 JHAB biogenic COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)O)nnc23)CCCCC4)cc1 2313769 QWCZTMQSJIOKBY-UHFFFAOYSA-N 456.549 3.549 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)c1 2654722 FJHSSQTZVVEVPV-QGZVFWFLSA-N 468.531 3.530 0 40 JHAB COC(=O)c1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 3283418 KYYQXNFYPNVSGL-UHFFFAOYSA-N 492.513 3.732 0 40 JHAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCCCN1CCCC1=O 4124992 PBEUOSOEMVQTHO-UHFFFAOYSA-N 496.511 3.502 0 40 JHAB COC(=O)C(=O)c1c(-c2ccc(Cl)c(Cl)c2)nc2[nH]n(-c3ccccc3)c(=O)c2c1O 5314716 GEYXHVNVWLDESC-UHFFFAOYSA-N 458.257 3.749 0 40 JHAB Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1C 8684607 QWHOAINFTVTDPY-UHFFFAOYSA-N 457.533 3.968 0 40 JHAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 8896870 BFJNGCGFXOZDRN-UHFFFAOYSA-N 488.613 3.849 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)CC1 9091488 ZOYQCJAMYGHTIH-HNNXBMFYSA-N 480.030 3.988 0 40 JHAB CCOc1ccc(Br)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F 9144750 SLVUMDSHKTXUQX-UHFFFAOYSA-N 481.290 3.524 0 40 JHAB Cc1nn(CC(=O)N(C)[C@@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 9155000 AVGMPFHNOCYNTO-XMMPIXPASA-N 478.618 3.787 0 40 JHAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCN4C(=O)c5ccccc5C4=O)nnc23)c(C)c1 9207916 NBNROJQNCCRAEZ-UHFFFAOYSA-N 481.537 3.996 0 40 JHAB CCC(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9209247 WOSHCLRPPKOFIC-UHFFFAOYSA-N 467.994 3.908 0 40 JHAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9223952 WKFGYTQAURCLIS-KRWDZBQOSA-N 454.486 3.993 0 40 JHAB CCOC(=O)c1sc2ncn(CC(=O)c3cc(C)n(-c4nccs4)c3C)c(=O)c2c1C 9244570 BFEVJPAHKVVGQD-UHFFFAOYSA-N 456.549 3.690 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)CCn1c(C)csc1=O 9253916 PHAGJXVTMWGAIT-UHFFFAOYSA-N 478.548 3.597 0 40 JHAB CN(CC(=O)Nc1ccccc1SCc1ccccc1)C1=NS(=O)(=O)c2ccccc21 9337045 JIVQESDKFXSOBY-UHFFFAOYSA-N 451.573 3.998 0 40 JHAB COc1ccccc1N1CCN(C(=O)COCC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 9668881 FPTFURLRNDSHTK-UHFFFAOYSA-N 489.572 3.578 0 40 JHAB C[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1)c1ccccc1 9717143 JFVNKLIPTJIUKN-IBGZPJMESA-N 465.575 3.815 0 40 JHAB O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 9741474 JTCSEMCWHUAFNR-HXUWFJFHSA-N 464.584 3.525 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)NCCc2ccc(F)cc2)nc1 9778532 ONERXPGAUXCYSC-UHFFFAOYSA-N 465.616 3.625 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)c(F)c1 9780551 DLLGHBHPZSHONL-UHFFFAOYSA-N 457.509 3.784 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 9839708 WDJZHUZFZFHGTL-HSZRJFAPSA-N 478.570 3.862 0 40 JHAB CC[C@@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1)c1ccccc1 9849920 AIWCPSPETWSZAW-HXUWFJFHSA-N 461.957 3.706 0 40 JHAB Cc1ccc(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973821 VVFBNOLWZYSRLF-UHFFFAOYSA-N 480.590 3.966 0 40 JHAB CCS(=O)(=O)c1ccc2oc(Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)nc2c1 10034758 DVNLTHHLXZIWBE-UHFFFAOYSA-N 463.581 3.930 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 11916812 UYGLOUQTWBUAAM-INIZCTEOSA-N 483.546 3.928 0 40 JHAB O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCC2 12111437 DCDKYOKEHCFUGT-INIZCTEOSA-N 498.992 3.597 0 40 JHAB Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC(F)(F)F)cc2)SCC3)no1 12140602 GPRZPFJJLVFDHL-UHFFFAOYSA-N 484.481 3.807 0 40 JHAB CC1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)CC1 12595990 SOZSDJLAGUJMMS-MRXNPFEDSA-N 461.653 3.866 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccncc1 12778480 UTZSZPCWPHMNNC-UHFFFAOYSA-N 462.373 3.788 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 12782794 NOPLQWUOLBNRHM-SFHVURJKSA-N 456.608 3.852 0 40 JHAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1S(=O)(=O)N(C)C 12921115 GKKDJIIPHMOCFF-UHFFFAOYSA-N 457.577 3.810 0 40 JHAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12934176 ZQGYVATYZZRCNK-UHFFFAOYSA-N 493.354 3.995 0 40 JHAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2F)C1=O 13015112 OMLIRBFVXXRRQE-SFHVURJKSA-N 454.683 3.647 0 40 JHAB CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(OC)cc2)=C(C)Nc2nc(CCCO)nn21 13132203 ABVUUQNQMDJGPJ-HSZRJFAPSA-N 463.538 3.538 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 13402900 XSIFXPKWGDNUGT-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)cc2c1 13498469 NOOCVQXQCDLWMX-AREMUKBSSA-N 488.636 3.901 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 13501276 YIELKXFSGJCIHO-UHFFFAOYSA-N 460.534 3.549 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509408 FNOMXCXBTGACBB-VWLOTQADSA-N 491.979 3.930 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(F)cc2)cc1 13647717 QYZULVWVJBWCLU-UHFFFAOYSA-N 461.603 3.568 0 40 JHAB Cc1ccc(C)c(N([C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 13677477 WVTHZYLFNAXSBZ-IBGZPJMESA-N 464.031 3.769 0 40 JHAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)c2ccc3c(c2)NC(=O)CO3)C2CCCC2)cc1 13998986 YMJHSTRFIHHUGL-XMMPIXPASA-N 465.550 3.677 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)n2C)c(C(=O)OCC)c1C 14067432 JLNXJZFQVKWWIQ-UHFFFAOYSA-N 488.591 3.936 0 40 JHAB CC(C)n1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 14094494 BKDBCCLTEITLKP-KRWDZBQOSA-N 452.580 3.933 0 40 JHAB CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3Cl)nc2s1 15771716 VRWRREQJSIGDQS-UHFFFAOYSA-N 468.922 3.976 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-n2cccc2)cc1 15881908 GOYHKASFHCVZLD-UHFFFAOYSA-N 477.546 3.974 0 40 JHAB O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cc(Cl)ccc1Cl 15991230 YQOMJEBQSRZNIO-UHFFFAOYSA-N 470.378 3.537 0 40 JHAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(Br)cc1C(=O)O 16428783 CLMFEBRDZQGIQC-UHFFFAOYSA-N 488.157 3.802 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccccc1SCC(N)=O)CC2 17285793 BLGVKFDXNAOGJC-RUZDIDTESA-N 497.642 3.929 0 40 JHAB Cc1nc(SCC(=O)NCC(=O)Nc2ccccc2Br)n(CC(C)C)c1C 19294405 GERPNOXFLOBPCK-UHFFFAOYSA-N 453.406 3.765 0 40 JHAB CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2)CC1 19499528 ZHBHGBPWYPGRGR-HSZRJFAPSA-N 480.613 3.756 0 40 JHAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 19500579 BUMOXCJLHYRYAS-HSZRJFAPSA-N 495.672 3.562 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(Cl)c2)cc1 19856055 BWUAKGZYZLJSIM-UHFFFAOYSA-N 472.950 3.889 0 40 JHAB COc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 20109172 AFYCINXRMJSQFK-UHFFFAOYSA-N 464.566 3.602 0 40 JHAB COc1ccc2c(C)c(CCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(=O)oc2c1C 20590486 JLUHMTJYAYCQII-UHFFFAOYSA-N 450.535 3.822 0 40 JHAB Nc1nc(COC(=O)CCc2ncc(-c3c(F)cccc3F)o2)nc(Nc2ccccc2)n1 21800892 ZKGPSOGOZUOUND-UHFFFAOYSA-N 452.421 3.807 0 40 JHAB COc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1 21942617 LLTIGHBPDOKFFG-UHFFFAOYSA-N 473.913 3.883 0 40 JHAB NC(=O)CCn1c(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)nnc1-c1ccco1 22523999 NEYUWCCOHGLBJP-FQEVSTJZSA-N 485.566 3.612 0 40 JHAB CC(C)[C@H](NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 22788295 MDGPGNGMWJJMBH-KZBSJIJFSA-N 463.622 3.992 0 40 JHAB O=c1c(Oc2ccccc2Br)coc2c3c(ccc12)OCN(CCN1CCOCC1)C3 22935467 XULJNBMSZWJLTH-UHFFFAOYSA-N 487.350 3.832 0 40 JHAB biogenic CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cc(OC)ccc4OC)cc3C2=O)cc1 23012282 AGVBPUAXIBPBCH-UHFFFAOYSA-N 489.480 3.943 0 40 JHAB COc1ccc(C)cc1CN1CCN(CN2C(=O)N[C@](CC(C)C)(c3ccccc3)C2=O)CC1 23257623 YSWCZJHIWWZULN-HHHXNRCGSA-N 464.610 3.572 0 40 JHAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc1 23483117 CKIROOZCHBHPOL-HOTGVXAUSA-N 457.575 3.835 0 40 JHAB O=C(OCc1nc2ccccc2n1C(F)F)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 25552126 IGEIQJNVXRJVHT-AWEZNQCLSA-N 455.417 3.563 0 40 JHAB COc1ccc(-c2nnc3sc(SCC(=O)Nc4cccc(C)c4C)nn3c2=O)cc1 27028940 VKNVVQDQKLWOQI-UHFFFAOYSA-N 453.549 3.569 0 40 JHAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C 32126998 HJEFHEJNCOCZPJ-UHFFFAOYSA-N 452.565 3.913 0 40 JHAB C[C@H](NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 32638807 DVIUDGLTVCBGIR-YFIXDKARSA-N 470.591 3.685 0 40 JHAB C[C@@H]1Cc2cc(Br)cc3c(=O)c(C(=O)N4CCN(c5ccccc5)CC4)cn1c23 33089228 LLOLXCZILKLOAQ-OAHLLOKOSA-N 452.352 3.844 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)o1 33398316 UAXYPRTYJWJBQG-SXGWCWSVSA-N 470.821 3.771 0 40 JHAB CCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)cc1 39985387 KDPDHQQJHNTRNR-UHFFFAOYSA-N 454.548 3.924 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)cc1OC 40150105 PTNXMVFNGARLPI-NRFANRHFSA-N 488.588 3.935 0 40 JHAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)c1 57327832 IHENLQJDIBTVPG-UHFFFAOYSA-N 471.579 3.616 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(C)c3)nc2N)c1 57510469 RUWPENXQCQLCHI-UHFFFAOYSA-N 456.593 3.856 0 40 JHAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H](O)COc2ccc(C(F)(F)F)cc2)cc1 62590036 BHCZKOBHZYEYPV-QGZVFWFLSA-N 480.512 3.881 0 40 JHAB COc1ccc([C@@H](NCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)cc1 62716132 XWGVOLSJJYQQDV-SANMLTNESA-N 479.602 3.797 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 100398712 GLDBPLNOPJGIMV-NYVOZVTQSA-N 458.514 3.718 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 100550328 NIVFBFHACHPWMA-SNHGZMDHSA-N 480.314 3.800 0 40 JHAB COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 100889328 TVMHIMKEVYLVGY-ZLNRFVROSA-N 458.470 3.533 0 40 JHAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Cl)ccc3N21 101480000 GZLLFRIVKOZMQF-UTCUMILBSA-N 462.933 3.587 0 40 JHAB CCOC(=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 102529831 QATWKUKLSGMGPA-UKIRVEGOSA-N 456.498 3.673 0 40 JHAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3ccc4c(c3)OCO4)c2c1 215696109 URSXVDNZZLLZRK-FMCGGJTJSA-N 469.497 3.993 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218632614 ZQMRKJPOIJTHCF-NNMXDRDESA-N 450.988 3.810 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222473174 NVEPTPFMDOOGFH-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 222862889 KJDLUOSEDAKBCU-GOSISDBHSA-N 473.595 3.505 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222897442 RMJDWZFWHFNFDI-IBGZPJMESA-N 491.629 3.558 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 223033180 FICKUTUMZBIXTA-HXUWFJFHSA-N 463.578 3.705 0 40 JHAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)cc1 223267916 MOPPCICELTXTHL-INIZCTEOSA-N 466.972 3.882 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223670514 JQLXRFGABLOZSA-VXKWHMMOSA-N 465.531 3.884 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c2ccccc2O1 224203710 XLIWJQNEXXPSTQ-IBGZPJMESA-N 476.595 3.669 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1 224570017 SFIKQAPPLGOTOU-UHFFFAOYSA-N 485.591 3.526 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225706186 RLSYBTNVGUHIPS-XMMPIXPASA-N 487.666 3.908 0 40 JHAB CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225745486 WCXRSSVJTAFMON-UHFFFAOYSA-N 454.573 3.989 0 40 JHAB CSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)s1 225852022 WPQLVBVPFDVEKU-UHFFFAOYSA-N 454.986 3.747 0 40 JHAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CC2)n1 257248147 JCHXJGIYYIESKR-UHFFFAOYSA-N 472.593 3.654 0 40 JHAB COc1ccccc1-c1ccc(CC2(C(=O)N[C@H](C)CN3CCOCC3)CCOCC2)cc1 257281024 ONIWJCPFMFCIES-OAQYLSRUSA-N 452.595 3.538 0 40 JHAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)c2cccc(Cn3cncn3)c2)n1 257282589 OUKCKDYHTOODEZ-QHCPKHFHSA-N 497.559 3.683 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)n2)cc1 257292097 QJYPPSVJWFBHBT-URXFXBBRSA-N 471.554 3.801 0 40 JHAB Cc1onc(C(C)C)c1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257316192 VENRMFMFDCVQBN-RXVVDRJESA-N 490.000 3.918 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1 260752295 XZGWZKTTZBMKDZ-KRWDZBQOSA-N 463.397 3.748 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 260772617 ZPDYXMYROUUUPD-AUUYWEPGSA-N 454.976 3.779 0 40 JHAB CCc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 260903995 ZLRHTDVNGXLLJF-HXUWFJFHSA-N 457.640 3.706 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)c(Cl)c2)cc1 408635655 GTMOIBRZBIFSSY-UHFFFAOYSA-N 475.954 3.630 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCC3)c(Cl)c2)cc1 408635662 GWNQWDKNSUZBND-UHFFFAOYSA-N 452.960 3.977 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)c1 408654654 GILYRTUNWIXHJF-MMEPBXMFSA-N 484.552 3.882 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Br)c(Cl)c1 408660755 VGBINZUOCARPJX-LLVKDONJSA-N 469.694 3.776 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC 408737662 GCZRIMRLVFYAPG-DLBLZJNESA-N 492.597 3.514 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OC(C)C)c2=O)=N1 409041782 JSUGVSGJLNKXJH-QFVBLGFASA-N 462.571 3.586 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 409138898 JKXZMDVZCLHPRY-UHFFFAOYSA-N 465.575 3.906 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 409159461 ZYQUIHLZOALLNC-MFOYZWKCSA-N 460.895 3.567 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2)C1=O 409240902 VIFFNBKEHCAIAT-RCCKNPSSSA-N 457.486 3.806 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1C 409339581 WNBAOAGXVWGYOB-INIZCTEOSA-N 453.568 3.837 0 40 JHAB Cc1ccc(S(=O)(=O)NCC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 514520840 DLAASYCWPKQJFR-UHFFFAOYSA-N 474.586 3.502 0 40 JHAB COc1ccc2c(c1)c(-c1csc(NC(=O)COc3cn(C)c(C)cc3=O)n1)c(C)n2C 524734948 MKGPYQMSZVMRDG-UHFFFAOYSA-N 452.536 3.643 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 604382147 HOJJBFMLFGJECC-DAVBRLECSA-N 475.486 3.992 0 40 JHAB biogenic,in-vitro COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccccn3)n2)cc1OC 919923 QYNDKQASYURCHK-UHFFFAOYSA-N 464.469 3.983 0 40 JHAB O=c1nc2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2nc1Cc1ccccc1Cl 2258656 QZMLCWNOOLSYNR-PXNMLYILSA-N 450.734 3.610 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 2626251 UIAZTNHTLFJOLK-NTCAYCPXSA-N 455.624 3.696 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)N(C)C)CC2)c1C 3292831 BVYBTXBNAJZOBT-XMMPIXPASA-N 471.667 3.740 0 40 JHAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc(F)cc2)ccc1OC 3613543 LMNXCPWTBBCBRC-UHFFFAOYSA-N 456.539 3.975 0 40 JHAB O=c1[nH]c(CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)nc2ccccc12 6017337 PZYHQDDHKDWIJG-UHFFFAOYSA-N 452.499 3.562 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 6195185 XHQPADYLFIORMY-QFIPXVFZSA-N 498.601 3.692 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6462169 HWGVHUDUZUWRCC-FQEVSTJZSA-N 497.596 3.652 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(F)cc3c2=O)cc1 8603593 PAPWCLSLNRENCQ-UHFFFAOYSA-N 494.500 3.649 0 40 JHAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC 8612102 ZQPUWWVGDIPYRJ-MHZLTWQESA-N 460.530 3.902 0 40 JHAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCCCC2)C1=O 8726047 LNWQQOHJLBPABV-HSZRJFAPSA-N 458.921 3.875 0 40 JHAB CN1C(=O)C(=C(NCc2ccccc2Br)Nc2ccccc2Cl)C(=O)N(C)C1=O 8757683 GNMWEGHGYWFUMD-UHFFFAOYSA-N 477.746 3.566 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)/C=C/c3c(F)cccc3Cl)ccc21 8777157 OOCAQJZBCLJPFC-VQHVLOKHSA-N 451.903 3.631 0 40 JHAB O=C(CSc1cc(Cl)ccc1Cl)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8938908 QSLQTHGSKCNKNB-UHFFFAOYSA-N 479.382 3.884 0 40 JHAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21)c1cc2ccccc2o1 9016472 SAYIMCTVKYBCBG-UHFFFAOYSA-N 481.434 3.836 0 40 JHAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)OCCO3 9112350 ILPWHHKVISWFIB-QGZVFWFLSA-N 470.591 3.737 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)N(C)C)cc1OC 9112578 OBQFJISKUQDAPX-HSZRJFAPSA-N 497.617 3.562 0 40 JHAB O=C(Cc1noc2ccccc12)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9203636 UNWSLJVTLFMLKP-UHFFFAOYSA-N 465.487 3.581 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2C)c1 9356532 TWABMMMUDNYVCL-UHFFFAOYSA-N 464.547 3.547 0 40 JHAB Cc1cc(NC(=O)CSc2nnc(NC(=O)COc3ccc4ccccc4c3)s2)no1 9391103 CSUMPAWIMPNZBJ-UHFFFAOYSA-N 455.521 3.736 0 40 JHAB O=C(Nc1ccc(Cl)cc1)Nc1nc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cs1 9625705 OYZUUULAMHCOSJ-UHFFFAOYSA-N 473.942 3.561 0 40 JHAB O=C(COC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1 9634047 ZSSQSRIHPWRWCM-UHFFFAOYSA-N 478.876 3.599 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 9690912 FTWKINSLPUUVPQ-DEOSSOPVSA-N 483.528 3.961 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9795875 XRAPJTUCKYCBSQ-FQEVSTJZSA-N 494.598 3.840 0 40 JHAB Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1CCc1ccccc1 9951449 XNMLOTKBMZIZGU-UHFFFAOYSA-N 482.602 3.630 0 40 JHAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(-n2cncn2)cc1 10055086 GTILXEZYUIHQFD-HNNXBMFYSA-N 453.549 3.621 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](Cc3ccccc3)N(C)C)cc2)cc1 10138563 LMIHASQVYXTZIB-DEOSSOPVSA-N 465.619 3.723 0 40 JHAB O=C(OCc1ccc(F)cc1Br)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 10844358 QWEUMKZDTXZEEO-MTSOVGGBSA-N 480.374 3.810 0 40 JHAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CCC)cc1 11612427 QCSXUIKIYSAQKQ-UHFFFAOYSA-N 452.598 3.769 0 40 JHAB CCOc1cc2c(cc1NC(=O)Cn1cnc3ccc(Br)cc3c1=O)O[C@@H](C)C2 12006893 COMYQKUGAIANDT-LBPRGKRZSA-N 458.312 3.520 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12389890 GGKFNDAHKNHJEZ-OAHLLOKOSA-N 484.343 3.704 0 40 JHAB CN(C)CCN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1nc2ccccc2s1 12465687 MRCFEUFNKQJPLB-HNNXBMFYSA-N 499.083 3.759 0 40 JHAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)CC(=O)NCc2ccco2)c1 12678174 BPBVOPYXQCLBOI-UHFFFAOYSA-N 458.518 3.588 0 40 JHAB COc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)ccc1OCc1ccccc1 12687782 KHMQJDZMIJBLAL-UHFFFAOYSA-N 470.547 3.785 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12713528 LKONDELKKYEAPP-HSZRJFAPSA-N 451.546 3.998 0 40 JHAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12872934 ANNGECBPWTZCAL-LFYBBSHMSA-N 487.582 3.630 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)c(C)c1 12921350 GYSCVOMWFWBVEK-UHFFFAOYSA-N 489.544 3.702 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1C 12995310 SBVCEEQSOZMRAE-UHFFFAOYSA-N 452.960 3.550 0 40 JHAB CCCn1c(-c2ccc(OCC(=O)O)c(OC)c2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 13061206 HQXXSQWGGJDJBR-UHFFFAOYSA-N 475.567 3.616 0 40 JHAB COc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 13068746 BZDCTOXEJWSKOY-UHFFFAOYSA-N 461.584 3.708 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)nn1-c1ccccc1Cl 13114621 VWKRHVLQDWDSLU-UHFFFAOYSA-N 479.993 3.762 0 40 JHAB COc1ccc(Cl)cc1NCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 13134815 LGDLQRVMLAIDPD-UHFFFAOYSA-N 467.975 3.582 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1 13361621 IGRWQWVYZCWXPH-HNNXBMFYSA-N 495.626 3.976 0 40 JHAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1c(F)cccc1F 13544051 ABEPSMMNLLNCIJ-UHFFFAOYSA-N 465.459 3.630 0 40 JHAB O=C(CN1CCOCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCCCC2)cs1 13565794 KCQFZGTZNMTAIR-UHFFFAOYSA-N 454.596 3.550 0 40 JHAB CC(C)OCCCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 13583386 HEOQSGDWEIAZJO-UHFFFAOYSA-N 481.412 3.745 0 40 JHAB COc1ccc(C(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Br 13945856 HMPVWSZWBBSZSN-UHFFFAOYSA-N 458.341 3.862 0 40 JHAB O=C(c1cc(Cl)ccc1F)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14254699 UUQKTQJLICMIRV-UHFFFAOYSA-N 450.841 3.645 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1 14365905 OZRYVLDYQVHFJF-UHFFFAOYSA-N 496.614 3.794 0 40 JHAB CCCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)cc1OCC 14779898 RBZMAAGAVNECNP-JXMROGBWSA-N 469.534 3.561 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 15018592 SJDMBVPDZCXYRL-PZHBDVNGSA-N 482.989 3.850 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019045 PBTJAWRCWZFOAF-INIZCTEOSA-N 451.552 3.649 0 40 JHAB COc1cc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3F)c3ccccc32)cc(OC)c1OC 15084621 SZXWRYPPYMYYHP-AREMUKBSSA-N 465.477 3.859 0 40 JHAB O=C(Cc1csc(N2CCCC2=O)n1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 15099199 GHKABFYQJBNOHA-UHFFFAOYSA-N 457.559 3.982 0 40 JHAB Cn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2c1=O 16044021 OYEFMZOFDPTBDQ-UHFFFAOYSA-N 475.888 3.613 0 40 JHAB COc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2N)cc(OC)c1OC 16756204 ISTGUQDZRLEUAW-UHFFFAOYSA-N 457.556 3.539 0 40 JHAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1cn(C)c2ccccc12 18201385 FGMNDOHZPZUNNL-UHFFFAOYSA-N 453.955 3.865 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCc4ccc(OC)cc4)CC3)C2=O)cc1 19890200 WBSPKXSSWKJGHI-DEOSSOPVSA-N 464.562 3.849 0 40 JHAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20035582 WEXOEQGTHSHHCX-UHFFFAOYSA-N 497.430 3.879 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1N1CCCC1=O 20108198 UOLNTGCPLLAIIJ-UHFFFAOYSA-N 486.331 3.536 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1 22247622 QQDOZSNPYSKNPQ-DVECYGJZSA-N 452.576 3.852 0 40 JHAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)N1CCS[C@@H]1c1ccccc1F 22358693 SRCFAVPOAUHHET-XMMPIXPASA-N 484.622 3.967 0 40 JHAB O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 22510315 LQIBVMBBHQHXRW-UHFFFAOYSA-N 485.831 3.961 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1I 22527888 NTTREOBYGRKLRR-UHFFFAOYSA-N 479.299 3.739 0 40 JHAB C[C@@H](Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 24751981 MXEUXHCAMPZWOL-HXUWFJFHSA-N 494.617 3.787 0 40 JHAB CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)c(F)c2)C1=O)C(c1ccccc1)c1ccccc1 24755705 UOKKQCWHAFLWNT-SANMLTNESA-N 463.484 3.980 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 24787923 LVAOCXOMIWXHMS-IBGZPJMESA-N 497.569 3.697 0 40 JHAB CCOc1c(Br)cc(Cl)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 25048206 DLPVPPRYEDVOBJ-UHFFFAOYSA-N 497.820 3.552 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1C(=O)CCC(=O)CCC(=O)c1cccs1 25144423 QZOANQFQHPCGCA-RUZDIDTESA-N 492.601 3.563 0 40 JHAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCOCC2)cc1 28288233 PIDQLCPTUMQEOF-LJQANCHMSA-N 471.351 3.667 0 40 JHAB C[C@@H]1CCCN(C(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)C1 29447502 CQNARHXSBHHYAI-LJQANCHMSA-N 469.607 3.598 0 40 JHAB C[C@H]1CN(Cc2ccc(C(=O)NCc3cccc(NC(=O)c4cccnc4)c3)cc2)C[C@@H](C)O1 29712438 XZKXWALYHOVBBD-BGYRXZFFSA-N 458.562 3.873 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640175 XYPOYJJTUHAIBV-IEBWSBKVSA-N 464.012 3.670 0 40 JHAB CCCN(CCC)c1nc2ccccc2n(CC(=O)Nc2cc(NC(C)=O)ccc2OC)c1=O 32888476 OZYGWKUYWGEBLO-UHFFFAOYSA-N 465.554 3.629 0 40 JHAB COc1ccccc1CNC(=O)c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1 32952094 OHQYTEBZWSNNDR-UHFFFAOYSA-N 457.515 3.986 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)cnc2c1-c1ccc(OC)cc1 38829773 XJINWSFOESYNIX-UHFFFAOYSA-N 471.561 3.822 0 40 JHAB CCN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1cc(C)ccc1OC 39985650 VKXSXOIMDDNYML-UHFFFAOYSA-N 459.337 3.555 0 40 JHAB O=C1COc2cc(S(=O)(=O)NCc3cc4cc(F)ccc4s3)c(Br)cc2N1 40135561 PIBFVUNYGUSKOI-UHFFFAOYSA-N 471.329 3.612 0 40 JHAB CC(C)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c1 40477171 JLVBGRNMAHSGFP-UHFFFAOYSA-N 470.455 3.817 0 40 JHAB COCCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2ccsc2c1=O 57425820 DMCAJMOEYQXGHI-UHFFFAOYSA-N 457.621 3.678 0 40 JHAB O=C(c1ccco1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12 61997761 WNEWQLYQUFVZMJ-TYTZFVCUSA-N 473.916 3.948 0 40 JHAB biogenic CCOC(=O)c1sc(NC(=O)N2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)c(C(=O)OCC)c1C 62613787 XBFZVKAPOKCLJP-HOTGVXAUSA-N 495.642 3.763 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21 71326915 GPLWKSDDWBTEPW-UHFFFAOYSA-N 469.497 3.799 0 40 JHAB O=C(CN1CCC(n2cncn2)CC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 78718592 WHRMLGKNJANAEY-UHFFFAOYSA-N 472.471 3.825 0 40 JHAB COCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(S(C)(=O)=O)ccc21 100872755 WTVMSODMLPULGM-UZYVYHOESA-N 459.376 3.801 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 103174595 DKDGWAKCXBFTMM-KZKMBZSSSA-N 469.493 3.824 0 40 JHAB in-vitro COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(F)cc2)cc1OC 223395627 KUTIDVTZUOSFRL-UHFFFAOYSA-N 496.626 3.830 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223799284 PURPMWOBXFRFBF-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1S(=O)(=O)Nc1ccccc1 224557288 NUGIKNCHGORQCP-UHFFFAOYSA-N 479.602 3.558 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1 224712946 PCDIZMWVVQZTSR-QFIPXVFZSA-N 499.677 3.936 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225178958 VEVROOYEHVLGFR-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 254736659 NPCNOTSOLVEFNN-QFIPXVFZSA-N 480.611 3.529 0 40 JHAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN1CCCCCC1=O 257229926 GAAHNZNWKZHBCY-KAUKRTNFSA-N 465.638 3.781 0 40 JHAB CC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)Cn4ccc5ccc(F)cc54)CC3)CO2)CC[C@@H]1O 257309782 UCIWRGXCHNHTFT-SGIRGMQISA-N 458.574 3.887 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261020755 IFKPPVLFLSBGIL-MOPGFXCFSA-N 494.057 3.746 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)c1 408574062 ICIUXBSKXMDWIN-UHFFFAOYSA-N 472.519 3.774 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NC(c1ccccc1)c1ccccc1 408610814 UNRAXNVRRQPNQW-MRXNPFEDSA-N 458.967 3.921 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 409173495 IWLMUUSHKLUQRT-INIZCTEOSA-N 459.340 3.855 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccccc3C)CCO2)C1=O 643555739 BCFOFOUEXHQOND-HHHXNRCGSA-N 450.579 3.860 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1 2037911996 AWMVFUDVSCUYTL-QFIPXVFZSA-N 453.988 3.950 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C)cccc12 644567 HFIZTTCLQFSZMS-QZTJIDSGSA-N 450.626 3.966 0 40 JHAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC 661485 ICOWMNWFNQFYMK-UYRXBGFRSA-N 470.547 3.640 0 40 JHAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCC(C)C)c(=O)[nH]c2c1 879835 MNTVOOKFVDDSKR-UHFFFAOYSA-N 453.564 3.798 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 1098554 DTHGZTGNNRGWHX-HSELDNCXSA-N 493.972 3.552 0 40 JHAB Cc1cc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccc(F)cc2)no1 1443888 ZUQXBLZMUUUWGX-LJQANCHMSA-N 470.501 3.835 0 40 JHAB COc1cc2c(cc1OC)CN(S(=O)(=O)c1cc(Br)ccc1Br)CC2 2214111 SWIMOYDESPRQIK-UHFFFAOYSA-N 491.201 3.976 0 40 JHAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=S)NC(C)=O)cc1 2220000 LAEMCEIRGBPXFW-UHFFFAOYSA-N 471.391 3.962 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)c(C)n1C 3533223 BTUICQIOICOZDU-CQSZACIVSA-N 466.987 3.756 0 40 JHAB COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1 6198532 ILJXYIUCIMIXHZ-UHFFFAOYSA-N 456.587 3.504 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1 6528318 DTBWLAILLHVDNQ-UHFFFAOYSA-N 497.598 3.797 0 40 JHAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1ccc(N2CCCCCC2)cc1 8719037 HLEIXVUHWAEYBM-UHFFFAOYSA-N 454.575 3.833 0 40 JHAB Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 8879729 DYCFZKGYOOUCTI-ZDUSSCGKSA-N 477.608 3.905 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cccc(S(=O)(=O)N2CCCC2)c1 8966234 MPIZJGGRYDWXBF-UHFFFAOYSA-N 457.533 3.576 0 40 JHAB CN1C(=O)COc2ccc(C(=O)Cn3cnc4sc5c(c4c3=O)CC[C@@H](C(C)(C)C)C5)cc21 9043972 AYULMPUWISLPDR-OAHLLOKOSA-N 465.575 3.847 0 40 JHAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccccc1N1CCOCC1 9127129 OULACVWXOATYJE-UHFFFAOYSA-N 464.522 3.739 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)nnc1-c1cccs1 9130870 GCEIYVYHTHCFCW-UHFFFAOYSA-N 456.641 3.818 0 40 JHAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)c(F)c1F 9193625 FPBFMCSGUDSKOX-DEOSSOPVSA-N 453.420 3.732 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1c(Cl)cccc1Cl 9283449 RCJSTLXDLQRFTO-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3cc(OC)ccc3OC)n(CCc3ccccc3)c(=O)c2n1 9299937 VMBLOZMLVKCERX-UHFFFAOYSA-N 493.589 3.604 0 40 JHAB COCCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2ccccc2c1=O 9465471 LANBNJRIMVUEGL-SFHVURJKSA-N 455.580 3.615 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1 9614150 STSUWEPCTUKQRM-UHFFFAOYSA-N 456.959 3.768 0 40 JHAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cnc(SC)n2-c2ccccc2)cc1 9633763 GMXLFYYODVEVAF-UHFFFAOYSA-N 451.596 3.918 0 40 JHAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9672586 HBIFHYCHMPCIEO-MRXNPFEDSA-N 450.568 3.631 0 40 JHAB COc1cc(C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 9713124 CQJNKDHDRBLQJK-MHZLTWQESA-N 474.557 3.761 0 40 JHAB CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3Cl)c2=O)CC1 9725841 BESQNCZSSMVCOJ-UHFFFAOYSA-N 463.962 3.618 0 40 JHAB COc1ccc(Cl)cc1NC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12 9820054 XZOUBSYVSNZLSM-UHFFFAOYSA-N 459.289 3.585 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccc(C)cc1)c1c(C)cc(C)cc12 9872204 NHUPJJWQOCHHBE-VWLOTQADSA-N 480.590 3.583 0 40 JHAB COc1cc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc(OC)c1OC 9906964 SMBNWFQHBUOPKW-IBGZPJMESA-N 455.902 3.885 0 40 JHAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c1C 10104918 NMADBXYRSBLGFY-UHFFFAOYSA-N 494.393 3.866 0 40 JHAB COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(CSc2nnc(C)s2)cc1=O 10254781 SYGVEMUCNJCYLF-UHFFFAOYSA-N 450.973 3.910 0 40 JHAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC 11482576 VXYDBVXKLNOQLH-AWEZNQCLSA-N 482.455 3.743 0 40 JHAB CCCCn1nc(C)c(/C=C/C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1Cl 11553965 XNAYGRSJFAUUSM-ZHACJKMWSA-N 479.046 3.936 0 40 JHAB O=C1[C@H]2ON(c3ccc(Br)cc3)[C@@H](c3cccnc3)[C@H]2C(=O)N1c1ccccc1 11859575 RYSRMNZBRQVREE-AABGKKOBSA-N 450.292 3.895 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(Br)c2)c2cccnc2)cc1 11907049 HSSYNWSXPLRJLI-FQEVSTJZSA-N 475.364 3.798 0 40 JHAB COc1cc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc(OC)c1OC 11999233 QPYPWBFVEUZGHV-UHFFFAOYSA-N 454.932 3.548 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 12479996 OTDDPBXVJADNQV-GJZUVCINSA-N 475.593 3.629 0 40 JHAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1=O 12790034 UGKQKOOJYRLGEV-AEFFLSMTSA-N 457.596 3.750 0 40 JHAB Cc1cc(C)cc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)c1 13039249 XPCGEJIQBVENCK-UHFFFAOYSA-N 454.596 3.936 0 40 JHAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccccc3C(=O)NC3CC3)cc2)cc1 13057669 XIYRGRWAYDIVEF-UHFFFAOYSA-N 472.497 3.967 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504960 LMNXGWPXTQOTJT-RUZDIDTESA-N 476.531 3.920 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 13585215 WZKZIQRUQIZTMD-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O 14241640 ORJQXZZZYZXCOB-UHFFFAOYSA-N 499.618 3.667 0 40 JHAB C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1cc2ccccc2o1 15040566 GOUYYOPWJHSHLL-CYBMUJFWSA-N 451.342 3.741 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)nc(C)n4-c3ccccc3)CC2)cc1 15719657 XGJGLBKEDGMBED-UHFFFAOYSA-N 474.586 3.789 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccccc1OC 19178965 YZEWDGXKJKYEAK-QPPBQGQZSA-N 478.545 3.614 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)ccc1Cl 19856865 PMPKLHLTDCVWLP-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c(OC)c1 19859683 SMNUMIYVSXJBNE-OAHLLOKOSA-N 452.960 3.538 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1 19859818 MGINMZQQNOWLAA-KRWDZBQOSA-N 464.971 3.616 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20213941 JHFRIGOOTJWOHC-JOCHJYFZSA-N 489.403 3.987 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20481134 IWLTYYSXPMRVFD-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB C[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 20644052 OGXHGKWODOUXIS-MRXNPFEDSA-N 471.026 3.991 0 40 JHAB COc1cc(-c2nc(C)c(C(=O)N3CCN(CCc4ccncc4)CC3)s2)cc(OC)c1OC 20714237 JBLBJQQCVSFEEG-UHFFFAOYSA-N 482.606 3.540 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCCN(CC(=O)NC(C)(C)C)CC3)cccc2c1=O 21410318 JHAOTUVXUNGKNB-UHFFFAOYSA-N 475.589 3.831 0 40 JHAB Cc1cc2oc(=O)cc(COC(=O)CCNS(=O)(=O)c3ccc(Br)cc3)c2cc1C 21632664 VVVPQBMZVTVSQX-UHFFFAOYSA-N 494.363 3.584 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2OC)cc1 22247929 BLOLZECLAZIYPV-NTKDMRAZSA-N 482.602 3.861 0 40 JHAB CCOC(=O)c1c(CN2CCN(Cc3nc(N)c4ccccc4n3)CC2)nc2ccccc2c1C 22816218 RMOLQVYKPYAXIR-UHFFFAOYSA-N 470.577 3.563 0 40 JHAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccc(N2CCCC2=O)cc1 23040007 RVENZXHGBXZMMJ-UHFFFAOYSA-N 462.575 3.564 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CCSc1ccc(S(=O)(=O)N2CCCC2)cn1 24900010 UXQPSWBVKPJUSA-UHFFFAOYSA-N 455.989 3.649 0 40 JHAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCc1ccc(C(=O)N2CCCC2)cc1 25327200 OEFMQTPRMQEACE-UHFFFAOYSA-N 495.576 3.721 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110171 LAJZHQCQZZIUAJ-HNNXBMFYSA-N 485.389 3.945 0 40 JHAB CCCCN1C(=O)C[C@@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1c1ccc(OC)cc1 27336729 AKSCSISZHRKIAB-RCZVLFRGSA-N 476.577 3.821 0 40 JHAB COc1ccc(CN(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 30854199 KFBPQFVCIRPIET-RUZDIDTESA-N 496.585 3.627 0 40 JHAB COc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 32623560 MXKJUAXTLTZYFL-RUZDIDTESA-N 492.572 3.695 0 40 JHAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 32727059 BNGSVQUDLUIISE-NRFANRHFSA-N 482.581 3.611 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 32945533 PTEHTGNLBIMPBO-UHFFFAOYSA-N 482.558 3.917 0 40 JHAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 32966965 GKBDLGFJQHUEOL-NEQMZLFVSA-N 476.602 3.523 0 40 JHAB COc1cccc(CNC(=O)CSc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1 33255029 QDSRQCZIPFUODA-UHFFFAOYSA-N 499.596 3.704 0 40 JHAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 34895478 DFDORVKZPPDPFX-MRXNPFEDSA-N 453.568 3.662 0 40 JHAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCCCCC3)n2)cc1 35683008 VCIJOABZPBAINC-IBGZPJMESA-N 482.606 3.791 0 40 JHAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C 36369556 OENXBRAOGMLWJQ-ADWYOEQJSA-N 450.623 3.602 0 40 JHAB biogenic CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 38772939 UOVFHHVUAKQAPH-JOCHJYFZSA-N 456.951 3.955 0 40 JHAB CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@@H]2C3 39071081 KYKUTNUWXQVSSU-ZVEQRLQVSA-N 477.605 3.825 0 40 JHAB biogenic O=C(Cn1ncc2ccccc2c1=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1 40059883 UKWBDJYYLMJNHC-UHFFFAOYSA-N 460.437 3.981 0 40 JHAB COc1cccc(NC(=O)c2nc(-c3ccco3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)c1 41105062 URUJFYSMFZDQNH-MRXNPFEDSA-N 466.519 3.620 0 40 JHAB CCCCc1ccc(NC(=O)Cn2nc3ccc(C(=O)Nc4ccc(OC)cc4)cn3c2=O)cc1 44169901 MJMYLHSRQDYKHD-UHFFFAOYSA-N 473.533 3.738 0 40 JHAB COc1ccc([C@H](CN2CCOCC2)NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 48361948 YTDFNZWZPJORMT-SXOMAYOGSA-N 487.600 3.746 0 40 JHAB CC(C)(C)OC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1 62590190 XYOMARFGVXYZAO-ZHACJKMWSA-N 479.986 3.795 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c(OC)c1 64985850 HKCCZVFERWHKBZ-DEOSSOPVSA-N 482.558 3.916 0 40 JHAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1cc(C(F)(F)F)ccc1Cl 67225626 FPRIJYWMOUQVQC-UHFFFAOYSA-N 496.902 3.958 0 40 JHAB COc1cccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)c1OC 67238161 KTPASMLFFDGHFX-UHFFFAOYSA-N 458.584 3.505 0 40 JHAB CN(C(=O)Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)c1ccccc1 67289086 MKOJUESARBVYIU-UHFFFAOYSA-N 465.307 3.991 0 40 JHAB COc1cccc([C@@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301469 KUGYHEJSMDXGMN-OAHLLOKOSA-N 489.494 3.658 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1/C=c1\sc2n(c1=O)[C@@H]1C[C@](C)(N=2)Oc2ccccc21 71785027 VOVZKQKWFOUKOA-URQYRDFSSA-N 462.962 3.607 0 40 JHAB COc1ccc(-c2cnc3n2CCN(C)C32CCN(C(=O)C3CCC(OC)CC3)CC2)cc1 96263342 HJJQTUDFVBRSKE-UHFFFAOYSA-N 452.599 3.527 0 40 JHAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 100122650 ZQDXUEHIPIDKFB-GBYOREADSA-N 485.971 3.875 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]12 101203100 NAEJDTAZWJTCCX-BMEPFDOTSA-N 479.143 3.656 0 40 JHAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1 102185949 JAKXUBZIWDNAOZ-MRDQGFSESA-N 464.518 3.660 0 40 JHAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1 138926549 NJGQHHUVPYOKTG-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2OC)cc1 139086020 VDCNPFOYYNNZLW-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)CC1 142972846 LTLUWMGZQDJMGV-UHFFFAOYSA-N 470.617 3.980 0 40 JHAB Cc1nc([C@@H](NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@@H]2CCCCN2)sc1CCO 148507362 BRLBAVWHPZIHGF-JXFKEZNVSA-N 460.003 3.643 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2ccc(OC)cc2)C1 222607088 LTXZBKUQQHCCJT-GOSISDBHSA-N 481.014 3.807 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222990462 TXGGUYVRMPHEQE-FQEVSTJZSA-N 491.629 3.706 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 223231800 RNDPKMBXKUJACX-MRXNPFEDSA-N 495.439 3.877 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 225037977 WZAWOIRXKAPYMX-IBGZPJMESA-N 492.985 3.602 0 40 JHAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225062113 SOTKQIYATUQVKE-INIZCTEOSA-N 468.000 3.745 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cccc(F)c3)S(C)(=O)=O)ccc21 225171146 BRMNMHHULSXJIH-ZDUSSCGKSA-N 451.545 3.576 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 225189035 DRPWIEPQTFUGNP-JOCHJYFZSA-N 493.629 3.662 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1c(C)cc(Br)cc1C 226075604 IBYHEQFEBMAHHT-UHFFFAOYSA-N 475.792 3.987 0 40 JHAB C[C@@]1(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)CC(c2ccccc2Cl)=NO1 257218680 DECHZFVXZZEPAC-GYCJOSAFSA-N 452.942 3.817 0 40 JHAB CN(C[C@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)CCc1nc2cc(Cl)ccc2n1C 257276421 NTRYTBNYYKCPDG-AREMUKBSSA-N 493.011 3.592 0 40 JHAB COCc1nc2ccccc2n1CC(=O)N1CCC[C@@H](Cc2cc(Nc3cc(C)n[nH]3)nc(C)n2)C1 257304521 SMAYPPFNKVYKFQ-IBGZPJMESA-N 488.596 3.538 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 408658667 JZIHDTCFCHXOKU-KEJAMHIRSA-N 472.541 3.909 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)CC1=O 408667941 QPBCTXITSNJTPP-XHIHJMKYSA-N 490.556 3.969 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1 408870495 FQBAHBWLZHDTOG-LVSKKATPSA-N 498.402 3.582 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 409162921 JOHXISBXIBGVTO-NRFANRHFSA-N 495.605 3.850 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 409271980 XAEOHTXRTWWHHL-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 409410207 LIGQSHFQOKHVMJ-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNc1ccnc2cc(Cl)ccc12 524729892 NINUAJFWHPCSLN-UQJUWTFNSA-N 450.926 3.526 0 40 JHAB biogenic Nc1ncc(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)s1 643571736 SLZYUKMJEXNSRY-IBGZPJMESA-N 498.649 3.832 0 40 JHAB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2C)C1 1526933965 SSKNZTVLQSUZKI-FQEVSTJZSA-N 452.580 3.848 0 40 JHAB CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)cc3)ncnc2cc1O[C@H]1CCOC1 1848437339 VZZYXLOQECVTHZ-WHLIDYPQSA-N 451.502 3.737 0 40 JHAB in-vitro COc1ccc(CNC(=O)CN2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 2037928472 NRLSYZXWKMKZRG-HSZRJFAPSA-N 467.393 3.914 0 40 JHAB Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C 884824 CMULEEZATUADSK-UHFFFAOYSA-N 461.547 3.698 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1C1CCCC1)OCO3 1326926 UMOHUUVHYRVGNN-UHFFFAOYSA-N 476.512 3.700 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334813 NTCWDGIQONOCOZ-INIZCTEOSA-N 483.359 3.890 0 40 JHAB CC(C)Sc1nc(SCC(=O)N2CCOCC2)c2c3c(sc2n1)COC(C)(C)C3 2400506 BWKOSODEWRQXMJ-UHFFFAOYSA-N 453.655 3.994 0 40 JHAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)NCc1ccc2c(c1)OCO2 3247811 MXBVOLSQSLZMDU-UHFFFAOYSA-N 455.470 3.741 0 40 JHAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl)c1ccc[nH]1 3284536 XZAFHAPOIXUSRA-UHFFFAOYSA-N 458.923 3.849 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2C)cc1 3316758 KDXYYICZXUOVTB-UHFFFAOYSA-N 495.601 3.775 0 40 JHAB O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cc(-c2ccccc2)nn1-c1ccccc1 3373876 KRAVXAFEXOUKMH-UHFFFAOYSA-N 472.476 3.590 0 40 JHAB O=c1/c(=C/c2cc(Br)cc(I)c2O)sc2nc3ccccc3n12 8406698 XDAUVIUCZAFBQH-MLPAPPSSSA-N 499.127 3.530 0 40 JHAB COc1ccc(NC(=O)COc2ccccc2Br)cc1S(=O)(=O)N1CCCCC1 8718606 IIKRIHTVOWGWKQ-UHFFFAOYSA-N 483.384 3.650 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCc3ccccc3)Cc3c([nH]c4ccccc34)[C@@H]21 8790613 ZCRQBSQAXIRJML-SQJMNOBHSA-N 467.525 3.971 0 40 JHAB biogenic Cc1nn(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c(C)c1S(=O)(=O)N1CCCCC1 8850499 JFNXVNQZYVBLRZ-QFIPXVFZSA-N 490.626 3.781 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccc(F)cc3)n1C)O[C@H](C)C2 8988156 ABOBJZFNZWBWOU-CQSZACIVSA-N 456.543 3.752 0 40 JHAB COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)c1 9152120 RKFLONKYMBUFFQ-UHFFFAOYSA-N 472.592 3.754 0 40 JHAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)n2)cc1 9205907 LEEJMXTXEGDECL-UHFFFAOYSA-N 474.542 3.866 0 40 JHAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9252903 CPNPNKNAWGNDST-SNAWJCMRSA-N 484.228 3.833 0 40 JHAB CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 9355087 UQBNBRRECKEPRL-YCAMKHIRSA-N 456.473 3.932 0 40 JHAB CCN1CCN(c2nc(Nc3cc(OC)ccc3OC)c3cnn(-c4ccccc4)c3n2)CC1 9573602 KYCJEDTXSRKMMQ-UHFFFAOYSA-N 459.554 3.718 0 40 JHAB COc1cc(OC)c(C(C)=O)cc1COC(=O)c1ccccc1NC(=O)CSc1nccn1C 9703945 ABYXLDXNWLNXFE-UHFFFAOYSA-N 483.546 3.728 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9797708 XYTHIFQPUOQFDB-ZEQKJWHPSA-N 459.933 3.939 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CCc2[nH]c3ccccc3c2C1 9901793 CXILCCBPRXWNGY-UHFFFAOYSA-N 489.553 3.574 0 40 JHAB O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 10119327 CPTMEXQMUXEPIO-UHFFFAOYSA-N 499.452 3.765 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)c4c[nH]c(C(=O)N5CCCC5)c4)c(=O)c23)s1 10214757 JNEGUDHQDQUFTL-UHFFFAOYSA-N 452.561 3.942 0 40 JHAB CCOc1ccc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1S(=O)(=O)N(CC)CC 10448347 XDUSJJFUYWQGQD-UHFFFAOYSA-N 480.455 3.993 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccc(Cl)cc1 11666286 WIGWOIRVQNMKPL-UHFFFAOYSA-N 487.994 3.710 0 40 JHAB O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2)c1cc(-c2ccc3c(c2)OCCO3)on1 11916041 MCMDVIBZGPKKPO-OAHLLOKOSA-N 495.557 3.824 0 40 JHAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)C2=O 12788011 CHJCUOKNVANRHT-OWJWWREXSA-N 452.486 3.517 0 40 JHAB CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2Br)sc(C(=O)OC)c1C 12821755 HVVMPWANIASQOT-UHFFFAOYSA-N 474.304 3.939 0 40 JHAB O=C(CNC(=O)c1ccc(F)cc1)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O 12862897 WRMMUMBNCJZEEP-YBEGLDIGSA-N 496.347 3.715 0 40 JHAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2c(C)cc(=O)n3nc(C)cc23)cc1OC 12869565 OGMJYMLVAOMZKW-LJQANCHMSA-N 491.573 3.569 0 40 JHAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1=O 12912481 OLZWZGMVKVCQLH-HSZRJFAPSA-N 454.527 3.750 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(CCCc3nc(-c4ccc(C)c(F)c4)no3)CC2)cc1 12939430 TWMVQUSSNCCIDN-UHFFFAOYSA-N 488.585 3.522 0 40 JHAB CN(CC(=O)Nc1ccccc1Br)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 13014664 DWIWBHQDLZRHBM-QFIPXVFZSA-N 494.389 3.887 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2SCc2cccs2)CC1 13117564 ROJVXTABELATJJ-UHFFFAOYSA-N 477.633 3.792 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccc(OC)c3)ccc2OC)cc1 13133761 PMLWLBDOSAMEEO-UHFFFAOYSA-N 456.520 3.694 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(Cl)c1 13149756 RFKSZTYRHMHQBM-PSLXWICFSA-N 463.962 3.575 0 40 JHAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccccc2)no1 13505705 FEPZKMYTFIHPRL-OFVILXPXSA-N 482.581 3.509 0 40 JHAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 15019776 YPCKPZDGPGXIJB-UHFFFAOYSA-N 490.998 3.777 0 40 JHAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)o2)cc1 16050466 UMDVBXCNJNXGPL-UHFFFAOYSA-N 468.531 3.731 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c1 16321541 AJSCBIRBPMTAOX-UHFFFAOYSA-N 451.548 3.517 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 16606925 HAXIPYLHLIGYLM-STQWJACRSA-N 474.582 3.861 0 40 JHAB O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12)C(c1ccccc1)c1ccccc1 18153235 OWSVNHUGABXGTR-UNMCSNQZSA-N 477.442 3.924 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)C1=O 18415735 LBIOPPMIQSEUAR-BVAGGSTKSA-N 465.550 3.519 0 40 JHAB Cc1ccc(=O)n([C@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 19823409 KKBPDCQHLJRYPG-OZJHFHSKSA-N 473.548 3.577 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccc(Br)cc1 19856078 AKYKXXHSHAZABQ-UHFFFAOYSA-N 480.153 3.755 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Cl 20016237 WTZPDEXBTHRYSP-VIFPVBQESA-N 454.829 3.812 0 40 JHAB O=C(O)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 20457535 XBBKULHSDWPVRQ-UHFFFAOYSA-N 460.680 3.770 0 40 JHAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccccc23)cc1 20574192 AOKIMHBUEGAWOV-MHZLTWQESA-N 487.581 3.599 0 40 JHAB COc1ccc(-c2nc(SCC(=O)Oc3ccc(C(C)C)cc3)n3[nH]c(=O)cc3n2)cc1 21885454 HZQWQSCRUMLZTP-UHFFFAOYSA-N 450.520 3.914 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231695 WFZRMLJWGCFLIF-UHFFFAOYSA-N 454.548 3.987 0 40 JHAB COc1ccc(OC)c(CN2CCN(Cn3nc(C)n(-c4cccc(C)c4)c3=S)CC2)c1 22779814 IQTQSOXNQLVFPA-UHFFFAOYSA-N 453.612 3.813 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCC2)CC1 22929350 UMYULNKZYOFERF-DEOSSOPVSA-N 450.562 3.519 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)c1C 24343097 RBZHNHIUPLJBPW-UHFFFAOYSA-N 457.508 3.750 0 40 JHAB CN(CC(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 25044032 OBTKDBBSLTZBJK-UHFFFAOYSA-N 478.876 3.779 0 40 JHAB Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c2c1 28227480 IZPHXWHTWOKSFR-UHFFFAOYSA-N 488.407 3.690 0 40 JHAB O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCOc2ccccc21 30577451 XNXZJXJRVZNSOX-UHFFFAOYSA-N 455.363 3.820 0 40 JHAB C[C@@H](NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)c1ccc(-n2cncn2)cc1 32411683 QSPFBWZLBZQXRV-MRXNPFEDSA-N 458.971 3.885 0 40 JHAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21)Nc1ccc2c(c1)OCCCO2 32615507 JJFLBKLUWQYQRV-UHFFFAOYSA-N 493.545 3.513 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(C(=O)OCC)c1C 32699898 WWWHUBIBOZXGSA-UHFFFAOYSA-N 499.574 3.960 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2nc3ccccc3nc2N2CCCC2)c1 32871792 IFOMKIRJQMJRGY-UHFFFAOYSA-N 467.595 3.821 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cc(C)cc43)[C@@H]2C1=O 35374475 GSFANYPYYXBRJU-UNKHORCTSA-N 486.355 3.742 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(c2ccccc2O)CC1 35388135 OVVGMCZUJQTAEL-UHFFFAOYSA-N 469.563 3.960 0 40 JHAB O=C(O)CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@@H]1c1ccco1 35683993 ZWBHNKWSMHRHMG-HXUWFJFHSA-N 467.503 3.623 0 40 JHAB COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6cccnc6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1 35982104 AGQDXFDGTHJSRZ-OTMHUNNKSA-N 491.594 3.518 0 40 JHAB COc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5F)c(=O)[nH]c4c3)n2)cc1OC 38487728 DSZDOWCQOUYWKX-UHFFFAOYSA-N 474.448 3.611 0 40 JHAB COc1ccccc1C(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 41089760 CBWWHUDOXFEQNA-UHFFFAOYSA-N 467.913 3.965 0 40 JHAB COC(=O)c1ccc2c(=O)n(-c3cccc(C)c3)c(N3CCN(Cc4ccccc4)CC3)nc2c1 49006445 QRLICELTNMLQQC-UHFFFAOYSA-N 468.557 3.803 0 40 JHAB C[C@H](c1nnc(-c2ccccc2)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 58173609 QSVSRLSIRTUJEA-QGZVFWFLSA-N 462.941 3.819 0 40 JHAB COC(=O)COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OC 62575419 UBHKYOBJOPRCEI-UHFFFAOYSA-N 489.572 3.822 0 40 JHAB O=C(NC[C@H]1CCCO1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65130948 KYANZNOGVSGLLX-LJQANCHMSA-N 467.957 3.964 0 40 JHAB CCCCN(CCCC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67337766 SIMBNXSBGXNVCB-UHFFFAOYSA-N 496.077 3.627 0 40 JHAB Cc1nc2n(c(=O)c1CCOC(=O)N1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 67665355 XDVWOEVAHOSPOO-UHFFFAOYSA-N 454.502 3.727 0 40 JHAB in-vitro COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccc(F)c2)cc1 67896682 FPFBDZIRMUNYIT-RCZVLFRGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro COc1ccc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2)c(OC)c1 96116485 KWCZZOALRDSVSL-WMZHIEFXSA-N 451.567 3.950 0 40 JHAB biogenic C[C@H](NC(=O)COC(=O)/C(=C\c1cccs1)n1nnnc1-c1ccccc1)c1cccs1 96448587 QRXRGVHQYWRUNV-VUODPORTSA-N 465.560 3.882 0 40 JHAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN(C)Cc3ccccc3)c1=O)CC2 100796219 OQQIXKYVDYWZBP-UHFFFAOYSA-N 450.535 3.553 0 40 JHAB biogenic O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O)C1CCCCC1 101131413 ZSTQIQZFCZVEEE-LWYYNNOASA-N 494.419 3.572 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 106535980 CORTVJDNQYEVRF-ORQYLMBXSA-N 474.319 3.872 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OC 205872911 DYJKCNDRKXCRLK-XNTDXEJSSA-N 469.357 3.515 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222665374 CICBDYGAWDYOKE-FQEVSTJZSA-N 473.639 3.565 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223799790 USGRIDAKOYMJOI-GOSISDBHSA-N 497.592 3.821 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223809590 FKZCKTIPYYUYCZ-NRFANRHFSA-N 485.650 3.546 0 40 JHAB CN(c1ccc(C(=O)NCc2cccc(CN3CCCCC3)c2)c(Cl)c1)S(C)(=O)=O 224694724 AZDCGKQIQDCCLB-UHFFFAOYSA-N 450.004 3.652 0 40 JHAB Cc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1Cl 224794507 ZSYJRYAEUUUFDI-SFHVURJKSA-N 464.031 3.715 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccccc1 224930706 NYWGKQUHQSALIA-CQSZACIVSA-N 487.607 3.815 0 40 JHAB COc1ccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 225486176 RNRLEWQURBRXKB-UHFFFAOYSA-N 492.663 4.000 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225520699 YOGOFTMEXFKFCC-GOSISDBHSA-N 454.976 3.699 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(OCC)cc4)no3)ccc21 225736383 BBNLADJBQQPTMY-UHFFFAOYSA-N 488.591 3.742 0 40 JHAB CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)s1 225741552 RYNYEVBGKHLSRR-UHFFFAOYSA-N 454.986 3.747 0 40 JHAB C[C@H]1Cc2cccc3c(=O)c(C(=O)N4C[C@@H](C(=O)NCc5ccccc5)Oc5ccccc54)cn1c23 225861953 CGPZDYRXYUUANZ-BVZFJXPGSA-N 479.536 3.843 0 40 JHAB S=C(Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1)NC1CCCCCC1 226010195 OFURLCHDNUBJQH-UHFFFAOYSA-N 452.628 3.843 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C 256028201 YJEIAORYPLLPBE-DJJJIMSYSA-N 458.536 3.780 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 260728310 AHSGUEHQOHVEOV-WBVHZDCISA-N 481.412 3.736 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260913935 GAIQMDVXJYREEN-VXKWHMMOSA-N 487.666 3.728 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)CCc3ccccc3)C2)cc1C 408583757 JTKJCMODRWXPBL-IFMALSPDSA-N 458.624 3.932 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(C)cc2C)cc1 408615240 NTRAIWXBVVWNNN-UHFFFAOYSA-N 492.601 3.636 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1 408635743 IBKXLMAGFQALCN-UHFFFAOYSA-N 488.949 3.907 0 40 JHAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1 408654475 BQRIVNJMABNANV-UHFFFAOYSA-N 479.714 3.860 0 40 JHAB 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)c1ccccc1 408664048 YPPKQRURLDPMJI-JKUBGBAOSA-N 460.917 3.633 0 40 JHAB O=C(Oc1cccc(N2C(=O)CCCC2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408673831 XTKFIMZUHRHOTG-CYBMUJFWSA-N 461.301 3.995 0 40 JHAB Cc1cccc(CSCCNC(=O)CN(c2cccnc2)S(=O)(=O)c2ccccc2)c1 408920417 HAJXEJMGMKOYQX-UHFFFAOYSA-N 455.605 3.635 0 40 JHAB COc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 408921678 UNEFENDNEVWIJO-UHFFFAOYSA-N 450.626 3.847 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408975002 HGMFGAPLBDDPCU-FBHQFGEZSA-N 482.989 3.850 0 40 JHAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC 409198670 JLSNTIREVWNERN-QJOMJCCJSA-N 495.601 3.869 0 40 JHAB CCCOc1c(I)cc(/C=C2\SC(=O)N(CCOC)C2=O)cc1OC 409212513 QSKIRDSYCXJAQV-UVTDQMKNSA-N 477.320 3.771 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc(I)cc1 409332973 UARKKQYGNXYQBW-MDWZMJQESA-N 454.245 3.559 0 40 JHAB CNC(=O)CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)CC1 521325973 DEFHZAMVUHZMIG-UHFFFAOYSA-N 479.584 3.710 0 40 JHAB O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)Nc1ccc(N2CCN(CCO)CC2)cc1 524732859 VJEPCZDZLZFPAH-DEOSSOPVSA-N 452.986 3.874 0 40 JHAB O=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)NCc1nnc(-c2ccccc2)s1 634532426 JYQYCYZXVWJJKT-UHFFFAOYSA-N 470.356 3.752 0 40 JHAB CCC(=O)Oc1cc(/C=C2/N=C(c3cccc(I)c3)OC2=O)ccc1OC 649840 VWRBBIYJGDHPHF-OQLLNIDSSA-N 477.254 3.960 0 40 JHAB COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc1 900984 ZGKCBZMGEISCRM-UHFFFAOYSA-N 473.576 3.895 0 40 JHAB Cc1sc(NC(=O)c2cnccn2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 1354579 MBKOFWUYPRAPLO-UHFFFAOYSA-N 477.571 3.912 0 40 JHAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)cc1 1837095 CLEBCDFIYKXZFN-WLJFKGHSSA-N 482.989 3.849 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2086560 SNUWOLUJFYGWII-DLBLZJNESA-N 492.597 3.594 0 40 JHAB CSc1nc(N(CCO)CCO)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 2452703 IYETWYHEGSVESN-UHFFFAOYSA-N 476.668 3.802 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)C(=O)NC(N)=O 2660630 QCRNHRPGTGZTHC-HNNXBMFYSA-N 460.515 3.854 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)cc1 2723599 VMYNNMRJBSZIDI-UHFFFAOYSA-N 478.530 3.818 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)n(C)n3)n2CC)sc(C)c1C 2783773 LUBOBCXEHNOHMV-UHFFFAOYSA-N 462.601 3.593 0 40 JHAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc(Cl)s1 3360112 UTZNJZAKPYNXPF-UHFFFAOYSA-N 455.863 3.515 0 40 JHAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN[C@@H](CC)CO)cc12 3628263 DOOJBSLMZNNPHE-PZJWPPBQSA-N 454.567 3.524 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1 4003371 QPGVIJSVUPQONO-UHFFFAOYSA-N 472.586 3.894 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)cc1 8673903 KMWOLULCLDBOKB-UHFFFAOYSA-N 457.577 3.898 0 40 JHAB CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cccc(OC(F)F)c3)=NN12 8767578 PNXUSVASEMFPMM-LJQANCHMSA-N 463.506 3.583 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCC(C)CC1)Cc1ccccc1 9227538 PVHOIROTMWPOII-UHFFFAOYSA-N 450.988 3.798 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc(C)nc2ccccc12 9258218 VNSGMFZPQBZZGK-UHFFFAOYSA-N 497.573 3.522 0 40 JHAB Cc1c(CC(=O)NC[C@H](CC(=O)NC(C)C)c2ccc(Cl)cc2)c(=O)oc2cc(O)cc(O)c12 9306524 FDLMPRFDRVVUNO-INIZCTEOSA-N 486.952 3.523 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 9311633 SDWYTGXTCBRCHP-ODLFYWEKSA-N 471.487 3.572 0 40 JHAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCCCC1 9382804 OGANRYTZLOLXEU-UHFFFAOYSA-N 465.604 3.797 0 40 JHAB COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1OCC(=O)N1CCOCC1 9470703 SKUIIEJLBPJIFJ-MHZLTWQESA-N 487.556 3.700 0 40 JHAB COc1ccc(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c(OC)c1 9495751 XREIXZXTIQHZLL-UHFFFAOYSA-N 464.905 3.765 0 40 JHAB CCc1ccc([C@H](NC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)c2cccs2)cc1 9584786 GPXZWMDSTWERCG-QFIPXVFZSA-N 454.548 3.711 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc2-c2ccccn2)cc1 9613556 SMRHBGWEIRNHFC-UHFFFAOYSA-N 486.601 3.779 0 40 JHAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 9713526 YLUSKXPSDAYUHY-NSYGIPOTSA-N 462.575 3.778 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)on2)cc1 9728458 IHAINPWPFMIYAV-UHFFFAOYSA-N 490.589 3.857 0 40 JHAB O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9766950 PRMCJWJWFNCLNA-UHFFFAOYSA-N 462.553 3.625 0 40 JHAB COc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1 10586697 MKPYKFKSYVVKEK-UHFFFAOYSA-N 469.515 3.569 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1 11195997 BKRMXMSIYPMXOX-APWZRJJASA-N 452.580 3.761 0 40 JHAB O[C@@H](COc1ccc(Br)cc1Br)CN1CCN(c2ccccc2F)CC1 12420378 CNLVOWAMLOVFJG-OAHLLOKOSA-N 488.195 3.913 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 12479985 OTDDPBXVJADNQV-NVQXNPDNSA-N 475.593 3.629 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487553 URYCPMWQPXJTOD-RUZDIDTESA-N 487.512 3.702 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 12497639 IGDYNVPJCWRFIT-CMCWBKRRSA-N 456.564 3.699 0 40 JHAB CN(C)Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 12521064 UGXRVWKJZLEYTG-UHFFFAOYSA-N 495.601 3.640 0 40 JHAB Cc1ccc(NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)cc1S(=O)(=O)N(C)C 12551560 IJSYQZHRMHQQOK-UHFFFAOYSA-N 464.547 3.724 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C(C)C)cc2)c1 12593393 TUMRHHSVWZSLJL-UHFFFAOYSA-N 459.612 3.929 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)o1 12714606 YEMFROQEPOFYKR-NRFANRHFSA-N 495.605 3.789 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)C(=O)[C@@H]2C)cc1 12731321 DQYHYCUYHSFBBS-FPOVZHCZSA-N 468.623 3.803 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3cccc(Cl)c3)CC2)cc1 12755526 MSNPCPGFDFGZAG-UHFFFAOYSA-N 472.998 3.933 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)Nc1ccc(OC(F)(F)F)cc1 12813293 XWGSXAOFFCFMRI-ZDUSSCGKSA-N 467.469 3.797 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N(C)C)c1 12858085 JFRLLLPJLSNFEU-LJQANCHMSA-N 477.970 3.775 0 40 JHAB O=C(c1csc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12871466 QNDHAKVWZGQTNV-UHFFFAOYSA-N 481.521 3.976 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 12903294 OXFDTLSQAITDOX-HNNXBMFYSA-N 498.960 3.558 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 12976628 UTAZAQDKJCDTOW-UHFFFAOYSA-N 475.929 3.957 0 40 JHAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13507242 MJAXTYANWXTVRL-XMMPIXPASA-N 460.534 3.546 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 13857058 CZOBSWUTGMTUCH-XYOFRCHLSA-N 472.541 3.964 0 40 JHAB O=C(CSc1nc2c(c(-c3cccs3)n1)CCCC2)N1CCN(c2ccccn2)CC1 16545957 PNZQZCONRJSBNE-UHFFFAOYSA-N 451.621 3.920 0 40 JHAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 19221849 KYFJWYJGRZMMTJ-HSZRJFAPSA-N 475.572 3.629 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236416 QHNYPVVNRNZBOT-VWLOTQADSA-N 475.641 3.978 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CCC(Cc2ccccc2)CC1 19935398 AAAXIJOQGXDKOC-UHFFFAOYSA-N 477.026 3.985 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 20489849 OFVJYEHVXKCMIW-UHFFFAOYSA-N 474.560 3.524 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2)n2c1nc1ccccc12 20675324 SGNBCGBZSPUWAW-VXKWHMMOSA-N 451.523 3.969 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4C)cc3)nc2s1 21016992 FCERAFDTANRWJK-UHFFFAOYSA-N 492.557 3.786 0 40 JHAB CCn1c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1 21184902 RDYWBCJPJXNBDY-IBGZPJMESA-N 465.623 3.799 0 40 JHAB COc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCCc4ccc(OC)c(OC)c4)cc23)cc1 21867739 UYFCMPJNNBMTKX-UHFFFAOYSA-N 499.527 3.648 0 40 JHAB biogenic COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C 22160066 CBKBERYGELISKY-HOTGVXAUSA-N 469.563 3.671 0 40 JHAB Cc1ccc(C)c(Sc2ncccc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1 22697834 PCKZQZHWEDRPNF-UHFFFAOYSA-N 452.624 3.620 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1 22698956 RXCYFMZQFVZTHX-UHFFFAOYSA-N 456.593 3.599 0 40 JHAB C[C@@H]1CCc2c(sc3nc([C@@H](C)N4CCN(Cc5ccc6c(c5)OCO6)CC4)[nH]c(=O)c23)C1 22810611 OJEMUJSMDRTTLC-HZPDHXFCSA-N 466.607 3.717 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)NC(=O)N[C@H]1C 23967792 KDMCBFGJPCVZHK-HNNXBMFYSA-N 475.501 3.586 0 40 JHAB O=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2scc(-c3cccs3)c12 23968675 YIAYHNFXVCOBFC-RIYZIHGNSA-N 498.655 3.831 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 25148805 OYQUXLKKHOJBSW-SJORKVTESA-N 478.014 3.908 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccccc3C(=O)N(C)Cc3ccccc3)CC2)c1 25720692 XHOJSFDRAGWZKC-UHFFFAOYSA-N 487.600 3.934 0 40 JHAB Cc1cc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1F 26054955 CUKYHVMRDMYMMG-UHFFFAOYSA-N 456.495 3.636 0 40 JHAB C[C@H](Sc1nccc(C(F)(F)F)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 26340300 CXUVJAHNPCYGIO-ZDUSSCGKSA-N 474.530 3.789 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 30848004 SRBHGSRBFKPGFB-GOSISDBHSA-N 459.612 3.866 0 40 JHAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c1 31065135 UETFYRZQTTUDFP-LBPRGKRZSA-N 467.305 3.545 0 40 JHAB COc1cccc(C(=O)NCCNC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 32803054 CVAILVOKLNLZDG-UHFFFAOYSA-N 450.520 3.794 0 40 JHAB O=C(NCc1ccc(N2CCOCC2)nc1)c1ccccc1-c1ccc(Cn2cccn2)cc1 32906428 BSWXAENLVKJUSX-UHFFFAOYSA-N 453.546 3.760 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 35503950 LNHIEYLABBPNKJ-QHCPKHFHSA-N 453.539 3.512 0 40 JHAB O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc2c(c1)nc1n2CCOC1 37866341 WCMPURSUPUARDV-UHFFFAOYSA-N 451.486 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2ccc(F)cc2)cc1 38773188 OCCANBXJJUWBOP-UHFFFAOYSA-N 472.538 3.697 0 40 JHAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OC(C)C)=C(C)N=2 39381484 OBXQDOLOHRXMAV-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 59418553 UOWMBPZTJUXNFS-QFXXMJIKSA-N 474.538 3.553 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)N1CCC(Cc2ccccc2)CC1 67694848 MOUUELIQCAKRFW-UHFFFAOYSA-N 491.588 3.893 0 40 JHAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)CC1 68822480 OOHWHJNJULTYGP-KRWDZBQOSA-N 499.612 3.996 0 40 JHAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 106755775 VGNZMUDAFZFQEX-YVLHZVERSA-N 483.384 3.905 0 40 JHAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 108925023 IUUYJGKUXYNRJC-UHFFFAOYSA-N 467.595 3.627 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c(Cl)c1 216326900 UZAPUGPUZKLVMO-UHFFFAOYSA-N 450.944 3.862 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 222386219 PAZQMRULSKNSRU-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 222400574 JMLBGYKWVGUZOK-QHCPKHFHSA-N 463.578 3.703 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c2ccccc12 222616930 KZSMOUUMKKLAKY-UHFFFAOYSA-N 474.966 3.964 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223213332 ZCVRHBHCEYDSOH-HSZRJFAPSA-N 487.666 3.646 0 40 JHAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 223354580 KSAPRPRDXSQMIE-UHFFFAOYSA-N 487.390 3.927 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 223678191 LGBIFIQLEBPRHF-NRFANRHFSA-N 487.666 3.657 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 223702552 PNRPATXOENMORK-LEWJYISDSA-N 451.504 3.575 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSCc1ccccc1F 223728499 KQNYRSJTKJKTMO-UHFFFAOYSA-N 480.627 3.601 0 40 JHAB COc1ccc(-c2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)s2)cc1 224298578 MKRCHFXKZYACHO-UHFFFAOYSA-N 468.560 3.626 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 224300964 DYBVHJXXTJCSJX-OAQYLSRUSA-N 469.969 3.660 0 40 JHAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224751724 UTFFWKRORMDWJB-QFIPXVFZSA-N 499.677 3.790 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)OCCO2 225048320 WRCKISCVQDLINQ-UHFFFAOYSA-N 459.351 3.950 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)ccc21 225114148 DDYCLDHYAXCXSD-UHFFFAOYSA-N 459.593 3.756 0 40 JHAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225553979 KTPGKMYIGFYNSW-VGSWGCGISA-N 462.999 3.943 0 40 JHAB Cc1cccc(N(CCCC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c1C 225612082 PSUZADGXLNFJFZ-UHFFFAOYSA-N 454.596 3.660 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1cccc(Cl)c1Cl 225687294 DNOUYHUCHCUPSS-UHFFFAOYSA-N 457.364 3.917 0 40 JHAB O=c1sc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2n1Cc1ccccc1 225739689 ZCLBZDQVYUUMOP-UHFFFAOYSA-N 465.600 3.622 0 40 JHAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1 226014584 MQGQCTDTLFDJHU-UHFFFAOYSA-N 495.634 3.666 0 40 JHAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2cccnc2Nc2cccc(OC)c2)cc1 257219399 DGQLVHCRBSDXRN-DEOSSOPVSA-N 460.534 3.888 0 40 JHAB C[C@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(Cc2ccccc2)C(=O)CO1 257307821 TUHJMXWSMKVFEC-MUUNZHRXSA-N 472.589 3.601 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 260868748 DQMQMUBWEPOOIQ-MJGOQNOKSA-N 494.057 3.746 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 408581939 BCOXZADBNJLWJP-KRWDZBQOSA-N 467.547 3.702 0 40 JHAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 408591639 JULIHYKZDJEJEN-OVCLIPMQSA-N 465.687 3.659 0 40 JHAB Cc1cccc(N2CCN(C(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)CC2)c1C 408615408 PZHCTPOUKMJRDD-UHFFFAOYSA-N 470.422 3.725 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408653038 HGURENNUMKDJBA-MRXNPFEDSA-N 492.450 3.807 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C)cc1Br 408670005 WVASFDJSUJUJBE-UHFFFAOYSA-N 459.296 3.515 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1 408805621 HJPXEYCKMLKGDD-IGSWSUAKSA-N 489.572 3.912 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(OC)cc2)cc1 409060793 YCRFLAFIHSKGKK-KAYWLYCHSA-O 485.608 3.866 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)c1C 409150171 ACJVRZWNIVLIQN-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O 409390387 FECVCWUHCGBRNX-VXLYETTFSA-N 468.487 3.669 0 40 JHAB COc1ccc(-c2nc(NC(=O)c3ccc(NC(=O)N[C@H](C)C(=O)O)cc3)sc2C)cc1 586633680 MGJCHSPZAZNFHJ-GFCCVEGCSA-N 454.508 3.974 0 40 JHAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)C1 589521004 IGKRXQBLHBQYJG-JTSKRJEESA-N 470.932 3.808 0 40 JHAB O=C(c1cncc(C(=O)N2CCO[C@@H](c3cccc(F)c3)C2)c1)N1CCO[C@@H](c2cccc(F)c2)C1 589700314 VKBIMNQJLNASRO-JWQCQUIFSA-N 493.510 3.787 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1ccc(F)cc1F)CC2 1549167997 SFPPSMRWMQKRJZ-JOCHJYFZSA-N 469.532 3.676 0 40 JHAB Cc1cc(C(=O)N2CC[C@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)nc(N2CCCCC2)n1 1848355790 OFMZXKVIVWPZMD-QHCPKHFHSA-N 455.946 3.670 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 686710 IYJBPNPUBQIARR-UHFFFAOYSA-N 467.595 3.513 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)Cc2ccccc2)cc1 2648569 VYMOUNYMGBKPPV-UHFFFAOYSA-N 450.560 3.866 0 40 JHAB COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1 2656354 PGCPGNKTDNBXSH-UHFFFAOYSA-N 488.949 3.623 0 40 JHAB Cc1cccc(Cn2c(=O)n(CCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3sccc32)c1 2687662 PBOLCRXIDHCAMS-UHFFFAOYSA-N 482.005 3.984 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NCc1ccccc1 2970041 ADZALMNMUSHFGN-UHFFFAOYSA-N 459.527 3.582 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 3376155 CJMLKRSQKMVNTP-CSKARUKUSA-N 481.936 3.803 0 40 JHAB C[C@H](c1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1-c1ccc(Cl)cc1)N(C)C 3551345 HWFBWEIKHKBQGJ-CQSZACIVSA-N 465.023 3.794 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1 4354648 HHXLRWIDFFFFKX-QFIPXVFZSA-N 476.512 3.761 0 40 JHAB COc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 6973784 DRMJXUPFWFNVHS-UHFFFAOYSA-N 456.520 3.546 0 40 JHAB COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 8582757 UBANTYMLABSVBZ-XMMPIXPASA-N 472.549 3.799 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c(C)c1 8725970 DQMKNEHUSCMPDB-UHFFFAOYSA-N 492.649 3.635 0 40 JHAB Cn1c(=O)c2ccccc2n2c(CSc3nnc(-c4ccc(OC(F)F)cc4)o3)nnc12 9118475 NVMNSKBKNXHUNX-UHFFFAOYSA-N 456.434 3.525 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1 9264733 LXTUDXIGGAOSQO-DEDYPNTBSA-N 477.498 3.859 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 9367792 AHNBIUZWUXUOAN-LJQANCHMSA-N 483.565 3.885 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3cccc(Cl)c3)c2)cc1 9378549 VVTKJKMGMVVFFM-UHFFFAOYSA-N 488.949 3.623 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3)C2)cc1 9380799 LEAIGUBAPAFBHV-QFIPXVFZSA-N 455.561 3.598 0 40 JHAB CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1-c1c[nH]c2ccccc12 9382304 KDOFLCPLGHPPLP-UHFFFAOYSA-N 465.579 3.915 0 40 JHAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)C2=O)cc1 9386418 RPZYUVOWPUFWNR-MHZLTWQESA-N 488.544 3.739 0 40 JHAB Cc1n[nH]c(C)c1SCC(=O)OCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 9670280 WXLOFJVUCJLRIN-HNNXBMFYSA-N 466.563 3.792 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)NC[C@@H]1COc2ccccc2O1 9727470 AMOZSCSCQCWHCK-QGZVFWFLSA-N 497.960 3.740 0 40 JHAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9757962 HJDKTOXSGWYDKL-FQEVSTJZSA-N 469.941 3.785 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)CC)nn3)cc2)cc1OCC 9787087 LQZZHCTVMKZCFY-UHFFFAOYSA-N 455.536 3.987 0 40 JHAB Cc1ccc(CN2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1 9799030 DSSHYEINPBKGIU-RDPSFJRHSA-N 464.591 3.935 0 40 JHAB O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(F)c(C(F)(F)F)c1 9852884 FACQFMKDQVWPDH-UHFFFAOYSA-N 459.396 3.798 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)/C=C/c1cc2c(cc1OC)C[C@H](C)O2 9882145 FQKKPKNVUOMVED-LFAOLKIESA-N 455.536 3.819 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9951044 FRHLYGIEBZINSX-BUHFOSPRSA-N 482.581 3.565 0 40 JHAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9972614 SYFNQUGSQOMTLB-GOTSBHOMSA-N 491.496 3.786 0 40 JHAB CCOCc1c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)oc2ccccc12 10218093 LXKPKPBMGKVORP-UHFFFAOYSA-N 460.527 3.645 0 40 JHAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12 10246956 DOPMLWDYXDAMAX-UHFFFAOYSA-N 478.526 3.541 0 40 JHAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(F)cc1 10433711 VEUWPWPYUUQLOP-INIZCTEOSA-N 481.958 3.905 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)ccc1C 10545306 SBSBIBIQTLRVPP-LJQANCHMSA-N 454.596 3.922 0 40 JHAB Cc1c(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)oc2c(Cl)cccc12 11123251 XNQLEYHVAYWNRX-MRXNPFEDSA-N 461.923 3.772 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 12481233 YWKQJTJVVIMUOI-ATIYNZHBSA-N 493.583 3.768 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](c3nccn3C)C(F)(F)F)cc2)C1 12550463 WXSLKLQUTFTBKG-CPUCHLNUSA-N 459.490 3.547 0 40 JHAB CCN1C[C@@H](CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)Oc2ccccc21 12557872 JPINOQQGVZFDQI-GOSISDBHSA-N 481.515 3.888 0 40 JHAB COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cc(Br)ccc1Br 12630370 MAVBSSJFXHKLBY-UHFFFAOYSA-N 478.162 3.979 0 40 JHAB O=C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12645601 NFEXDEITRIMZLW-UHFFFAOYSA-N 474.444 3.967 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 12678017 VDOCRAUOXNZKRA-HSZRJFAPSA-N 465.550 3.556 0 40 JHAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(Oc4ccccc4)c3)c2)CC1 12797548 JLOCGGUDSHELFH-UHFFFAOYSA-N 479.558 3.584 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 12902105 VBNFZRWYFNLWCG-QGZVFWFLSA-N 482.558 3.783 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccc(Cl)c1 12906952 CMKOJUWTDNDCKK-INIZCTEOSA-N 478.998 3.779 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)CC2)cc1C 13100467 CWIGYVBYUHJARA-UHFFFAOYSA-N 472.607 3.883 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)c1 13117398 PVEIKOSCIIWTMM-UHFFFAOYSA-N 459.575 3.820 0 40 JHAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 13139879 PIODTPVAVUZYSQ-UHFFFAOYSA-N 457.577 3.858 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)c1 13140348 ZENZHWIELOXDOL-UHFFFAOYSA-N 479.653 3.788 0 40 JHAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13149679 SCEGWEMCVGFKDK-JXMROGBWSA-N 465.369 3.894 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NCCC(C)C)c1ccc(Cl)cc1 13501510 IYUKYRQLSLNPFG-XMMPIXPASA-N 489.016 3.832 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506334 GMFOQCYGMLIPII-DEOSSOPVSA-N 476.602 3.702 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506775 SJQUQEIJKYYAOA-XMMPIXPASA-N 479.602 3.942 0 40 JHAB COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCn3c2nc2ccccc23)c1 13592001 UDWMBJAXDBQCPK-QHCPKHFHSA-N 469.545 3.502 0 40 JHAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 14129019 XUVPIKAVVCLRMS-JOCHJYFZSA-N 467.323 3.955 0 40 JHAB COc1ccc2c(COC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)cc(=O)oc2c1 14359782 FPTIWZILSQORQE-CALCHBBNSA-N 485.558 3.825 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2cccc3c2CCCC3)n1C)N1C(=O)COc2ccccc21 15019065 ISJBCFAKIDNPBU-INIZCTEOSA-N 477.590 3.911 0 40 JHAB CC[C@@H](C)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 15397590 ZTWUOGDKPSMQFR-BZQUYTCOSA-N 469.538 3.632 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cs2)cc1 15883838 BJMCAMYNRWJCSO-UHFFFAOYSA-N 473.576 3.730 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)ccc1F 15934612 MQTOOYACLKMCDR-UHFFFAOYSA-N 469.538 3.603 0 40 JHAB COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC(C)C)CC(=O)N23)cc(OC)c1OC 16031448 GFHAASLYPJJUBP-RLWLMLJZSA-N 491.588 3.925 0 40 JHAB biogenic COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nn3c(C)nnc3s2)cc1C 16362348 LWWLQHMGKUMLLZ-UHFFFAOYSA-N 452.565 3.913 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1)(C3)C2 18279321 GXJQPARDGJNBBX-CLKFMRDTSA-N 463.372 3.794 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 19972852 TWHPEFNKLGMXAR-RUZDIDTESA-N 484.560 3.854 0 40 JHAB Cc1cccn2c(=O)cc(COc3cccc(NC(=O)Nc4ccc5c(c4)OCCO5)c3)nc12 21099988 UFFXLEZFHDHQHE-UHFFFAOYSA-N 458.474 3.997 0 40 JHAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n(-c2nc3ccccc3s2)n1 21684436 PBNBUJRSEIKMIA-UHFFFAOYSA-N 467.576 3.827 0 40 JHAB Cc1ccccc1Nc1nn(CN2CCN(CC(=O)NCc3ccccc3)CC2)c(=S)s1 22924632 KZCKLYXTBBTDTB-UHFFFAOYSA-N 468.652 3.618 0 40 JHAB CCC[C@H](c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928410 LGOWYAXYOVQPKO-XMMPIXPASA-N 495.672 3.644 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 24611988 VXQQTKJTHDCWBW-UHFFFAOYSA-N 476.042 3.539 0 40 JHAB CCOc1ccc(N[C@H](C)C(=O)Nc2ccc(C)cc2Br)cc1S(=O)(=O)N(C)C 24841029 FRBXLHWDXOAMNX-CQSZACIVSA-N 484.416 3.846 0 40 JHAB C[C@@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 24925709 RZTBLTPGAFBUGV-HNNXBMFYSA-N 462.443 3.527 0 40 JHAB C[C@@H](c1nnc(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1)N(C)C 24989309 BZQUCLHVZPIKPF-CVEARBPZSA-N 485.585 3.770 0 40 JHAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110163 LAJZHQCQZZIUAJ-OAHLLOKOSA-N 485.389 3.945 0 40 JHAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)c1nnc(-c2ccccc2)o1 28807460 VMTPOFIAVDRZKN-OAHLLOKOSA-N 454.442 3.846 0 40 JHAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccccc1OCc1cn2ccccc2n1 29933812 NTQVXTHIAHQHHH-UHFFFAOYSA-N 456.546 3.676 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640380 AVKLLFRNDOCCLD-QUCCMNQESA-N 478.039 3.979 0 40 JHAB Cc1cc(-c2ccccc2)nc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nn12 32810262 FONJLASRIWZHKC-UHFFFAOYSA-N 491.573 3.507 0 40 JHAB CCOC(=O)c1cccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 32934978 MSFOZFMLHFBHOC-UHFFFAOYSA-N 478.523 3.604 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N(C)Cc2c(F)cccc2Cl)cc1 32964198 NAAGSCRSQQEZCO-OAQYLSRUSA-N 466.962 3.884 0 40 JHAB Cc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 38655131 GZEWHLMZFAYUHP-UHFFFAOYSA-N 473.595 3.637 0 40 JHAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1 38755617 FORGUKTUHXZWKE-HXUWFJFHSA-N 471.623 3.672 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC(C(=O)Nc4cc(C)ccn4)CC3)nc12 40149196 GHKRLFASZCAOPS-UHFFFAOYSA-N 491.621 3.602 0 40 JHAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C)cc2Cl)CC(=O)N3)cc1 40399967 AGBDFDOXKRPMAY-AWEZNQCLSA-N 453.886 3.548 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CCn3nc(-c4ccc(Cl)cc4)ccc3=O)CC2)cc1 41252191 SPKQOKYOECFCCT-UHFFFAOYSA-N 464.953 3.505 0 40 JHAB CCC[C@](C)(NC(=O)CCc1nc(-c2cccnc2)no1)C(=O)Nc1cccc(N2CCCC2)c1 58209194 WXWOVFHJOPWXFY-SANMLTNESA-N 476.581 3.978 0 40 JHAB Cc1n[nH]c(-c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc3C)cc2)n1 58216352 QIVDOMPJRJXIIR-MRXNPFEDSA-N 453.568 3.904 0 40 JHAB CC[C@@H]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)sc2C1 59318023 LITAAFLRLDZCFW-CQSZACIVSA-N 451.589 3.837 0 40 JHAB COc1ccccc1-c1nc(Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)c(C)o1 64977504 XCDOSXNICOJAMA-UHFFFAOYSA-N 456.458 3.912 0 40 JHAB CCOc1ccc2sc(NC(=O)Cn3c(-c4cccc(F)c4)nc(C)c(CCO)c3=O)nc2c1 67316909 XKCRENQLOKPQCT-UHFFFAOYSA-N 482.537 3.540 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2ccccc21 84311395 BTEXAVUFXUBSJH-KDURUIRLSA-N 458.514 3.746 0 40 JHAB CCOC(=O)c1cnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nc1N 84798666 CZSIXCGYSJXAAT-AWEZNQCLSA-N 473.605 3.829 0 40 JHAB COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)Cc1nnnn1C[C@H]1CCCO1 96901316 BXUXQYJVGIQZPP-HSZRJFAPSA-N 488.592 3.521 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100664221 AKTZJGDLEGAUFQ-XCFGNTSWSA-N 455.510 3.981 0 40 JHAB Cn1ccnc1-c1sc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)nc1-c1ccccc1 102740838 UMKBVCGRHBYBEU-CALCHBBNSA-N 463.563 3.714 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]43)[C@@H]2C(=O)N1c1ccccc1 169678344 ROBUBRPOHAZESY-MKOCOSAPSA-N 476.579 3.820 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1 222880500 ZADVBSAWGYHJPV-CQSZACIVSA-N 451.386 3.610 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223008120 RFCMKTIUENENFW-DEOSSOPVSA-N 487.666 3.657 0 40 JHAB Cc1cc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)ccc1Br 223178509 SQXIOXKCXWXZIE-HNNXBMFYSA-N 465.413 3.890 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc21 223392705 CRSGENKQNJIYGS-UHFFFAOYSA-N 455.580 3.803 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 223622685 MTSYJTYJZPDGLK-HUUCEWRRSA-N 470.538 3.794 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1cc(Cl)cc(Cl)c1 223663768 GCOKQERXRRDSMS-UHFFFAOYSA-N 451.759 3.608 0 40 JHAB Cc1ccc2c(c1)[C@@H](NC(=O)CCCN(c1ccc3c(c1)OCCO3)S(C)(=O)=O)CC(C)(C)O2 223744064 UDODUEZLXFOZSB-FQEVSTJZSA-N 488.606 3.731 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224012982 YIPQKZXWAPEIDM-INIZCTEOSA-N 483.030 3.996 0 40 JHAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 224100404 VMGHRVHOWSQTME-UHFFFAOYSA-N 495.601 3.810 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224187996 SQYDRSOGMLKEKG-RUZDIDTESA-N 499.677 3.790 0 40 JHAB O=C(NCCOc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224202460 RXZDZUYQVLWDMV-MRXNPFEDSA-N 471.406 3.730 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 231645274 CMJKOGCJVKPULE-ANAFOTAVSA-N 464.562 3.946 0 40 JHAB Cc1ccccc1CC(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257207915 BJXONORLFMLEGM-HHHXNRCGSA-N 468.569 3.613 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCC2(CC1)C[C@H](Oc1ccc(F)cc1)CO2 257223505 DXQIHICYKXVUHY-FQEVSTJZSA-N 467.497 3.939 0 40 JHAB Cc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)nc(N2CCOCC2)n1 257286113 PKIFCRKOEUQBFV-OAQYLSRUSA-N 467.957 3.831 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260770248 RKUGHPCYDGVOIU-BFUOFWGJSA-N 472.966 3.918 0 40 JHAB Cc1ccc(C)c(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 260892695 DGQQEMZNIQXRQF-OAQYLSRUSA-N 457.640 3.760 0 40 JHAB C[C@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N1c2cccc3cccc(c23)S1(=O)=O 408616306 GCJUXBXOJMNRGO-OAHLLOKOSA-N 451.548 3.904 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCC)cc2C)cc1 408620238 IXRHQKUOMIYJLW-UHFFFAOYSA-N 462.568 3.658 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408651426 CJLZWICOGSEMSU-HSRATRFUSA-N 488.540 3.579 0 40 JHAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 408661661 GLLLHIPAGARNQE-UHFFFAOYSA-N 496.745 3.962 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408662072 MMPRICNWYLRRGW-FJSPMQPASA-N 478.932 3.834 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)c1 408663870 PBDQRFMDMJILGQ-GOMRNUEMSA-N 474.513 3.582 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1C(=O)N1CCCC1 408693289 MTQJHPQOEIBWMV-UHFFFAOYSA-N 487.018 3.935 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409355878 FDDANWRIEWYQPF-UHFFFAOYSA-N 473.986 3.929 0 40 JHAB CC(C)c1nccn1Cc1cccc(NC(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)c1 512201882 YAFZICAEIWMEHS-UHFFFAOYSA-N 466.607 3.538 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cscn2)CCO1 585286621 PMOKWDPIQTZVEP-RUZDIDTESA-N 483.565 3.621 0 40 JHAB C[C@@H]1Cc2cc(CNC(=O)c3ccc4c(c3)Cc3cccc(c3)C(=O)NCCOCCO4)ccc2O1 643572377 AUUHKMLRZYKQBV-LJQANCHMSA-N 486.568 3.670 0 40 JHAB NC(=O)c1c(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2 647348 WXYBWAQNPBPIPS-UHFFFAOYSA-N 459.369 3.985 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccccc1 2059824 XQYLJHPJADGVAV-FOOJEKODSA-N 454.551 3.952 0 40 JHAB COc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2N)cc(OC)c1OC 2323128 LCTRDVSDIKGGGM-UHFFFAOYSA-N 484.365 3.722 0 40 JHAB Cc1ccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c2ccc(C(C)C)cc2)cc1 2693861 AGLPOAUAGRHOJL-NHCUHLMSSA-N 457.621 3.832 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1 3379038 XLAWBQATRXWFKE-UHFFFAOYSA-N 488.452 3.864 0 40 JHAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1Cc1ccco1)N1CCOCC1 3447187 WJDGTDOIGAGIOY-UHFFFAOYSA-N 473.601 3.779 0 40 JHAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1C)c1ccccc1 3557955 GMJUSMXKTAIMOA-HXUWFJFHSA-N 458.547 3.927 0 40 JHAB CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3S[C@H](C)C(=O)N32)ccc1OC(C)=O 3636575 GHVQXCCZTBDHGH-VLIAUNLRSA-N 460.552 3.858 0 40 JHAB CCC(=O)NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4122326 IIFGIZFTAGTXFZ-UHFFFAOYSA-N 458.456 3.932 0 40 JHAB CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)c1ccccn1)c1c(C)n(C)n(-c2ccccc2)c1=O 4128301 ZXUKUFJTOWOPAH-HHHXNRCGSA-N 475.593 3.754 0 40 JHAB O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NC(=O)Nc1ccc2c(c1)OCCCO2 8749372 RCLAJSXXQSDDNJ-UHFFFAOYSA-N 464.449 3.945 0 40 JHAB COc1ccc(OC)c([C@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)c1 8834482 FYZPBDSJLGSEEF-QGZVFWFLSA-N 491.372 3.745 0 40 JHAB CCc1ccc([C@@H](CC(=O)N2CCN(c3ccccc3F)CC2)NC(=O)C(F)(F)F)cc1 8857229 KMUKCPNHVCIMFD-LJQANCHMSA-N 451.464 3.847 0 40 JHAB CCn1c(S[C@@H](C)C(=O)c2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093046 CCYPVJCKNYTRFQ-KRWDZBQOSA-N 473.620 3.749 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)n4nnc5ccccc54)[C@@H]3C2=O)c(C)c1 9111513 AEWDXOCFAGWXFQ-QUMGSSFMSA-N 489.535 3.778 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 9204080 JOLFPLKGSOEWSZ-HSZRJFAPSA-N 472.467 3.638 0 40 JHAB Cc1nc(Cc2nnc(SCC(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)o2)cs1 9244681 HEOPORYGKNHRLT-UHFFFAOYSA-N 471.589 3.984 0 40 JHAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)s1 9366971 FJYIEDOWFUPYQE-UHFFFAOYSA-N 450.615 3.584 0 40 JHAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@@H]3CCCO3)c3ccccc32)cc1 9394833 OUZNNPNNNCXNQH-FQEVSTJZSA-N 451.592 3.767 0 40 JHAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 9450974 AFZNKLOJZLPDBX-UHFFFAOYSA-N 474.586 3.527 0 40 JHAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(C(C)(C)C)cc1 9589327 ZEWSQFGXMYRNDU-INIZCTEOSA-N 463.625 3.519 0 40 JHAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(C)Cc1ccccc1 9665635 PBSAYTRSDJYPAQ-UHFFFAOYSA-N 468.531 3.539 0 40 JHAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 9694889 OORZNPKHLPUXAA-UHFFFAOYSA-N 476.451 3.899 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O 9717112 LLNVOUPWTLEJGZ-UHFFFAOYSA-N 468.513 3.756 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)CC2=O)cc1 10079080 CCVUAKAEVRXGMW-HNNXBMFYSA-N 453.520 3.828 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 10278461 BDXORDIZKPLPFW-QHCPKHFHSA-N 456.546 3.995 0 40 JHAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1 11087078 RKJNKYXZNCNXFX-FQEVSTJZSA-N 485.588 3.940 0 40 JHAB O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665843 OICXICPLDGWEHS-UHFFFAOYSA-N 479.519 3.979 0 40 JHAB COc1cc(/C=C\C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(=O)[nH]2)cc(OC)c1OC 11854420 JRMYTLFRYPKOGI-FPLPWBNLSA-N 493.545 3.670 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc1Br 12342342 QKBABAYNAPELRK-UHFFFAOYSA-N 463.328 3.723 0 40 JHAB COc1ccc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1Br 12762110 WNCWAIFSRMPEDQ-UHFFFAOYSA-N 463.357 3.527 0 40 JHAB O=C(COC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)Nc1ccc(Cl)cn1 12813543 DUCFAMDZXPPIKS-OUKQBFOZSA-N 471.922 3.943 0 40 JHAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ncc(Cc2ccccc2Br)s1 12926851 VZOGLMWXALFTIM-UHFFFAOYSA-N 456.321 3.731 0 40 JHAB Cc1nc(-c2ccc(CCNC(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)cc2)cs1 12932951 OAINESYATWICHV-AREMUKBSSA-N 476.602 3.721 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506124 ABKZOQVHSSHFJO-NRFANRHFSA-N 471.604 3.961 0 40 JHAB COCCNC(=O)[C@@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13508641 ZEDOUFLKYUWWMO-HSZRJFAPSA-N 498.008 3.679 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13678361 XUAITIQWLZFPLS-UHFFFAOYSA-N 485.650 3.828 0 40 JHAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4sccc4[C@@H]3c3cccs3)c2)CC1 14067708 ZDKWDPCEQQVOKO-JOCHJYFZSA-N 487.672 3.534 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Br)s2)NC(=O)N1c1ccccc1 14158134 RBZGAWPNCWFXRN-GOSISDBHSA-N 462.369 3.914 0 40 JHAB COc1ccc([C@@H](CNc2nc(C)nc3sc4c(c23)CCC4)N2CCOCC2)cc1OC 14251359 LZIDXXIUYRDIPE-GOSISDBHSA-N 454.596 3.991 0 40 JHAB CN(CC(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1cccs1 14673288 LXQZZYBTOCVCMU-UHFFFAOYSA-N 459.380 3.559 0 40 JHAB COc1ccccc1CCNC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 15390993 ZWPHAHDREWRAJR-IBGZPJMESA-N 450.988 3.641 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 15391671 LUYDZXMRMPEYOO-UHFFFAOYSA-N 491.038 3.697 0 40 JHAB Cc1ccccc1OCC(=O)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 15772010 VOYMJGSMVCTZBB-UHFFFAOYSA-N 490.541 3.711 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(C[C@H](O)COc3cccc4ccccc34)CC2)c(C)c1 16043697 MIXVZAALXPTQRF-QHCPKHFHSA-N 468.619 3.511 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 19868911 ULICATYPMJQQDU-QGZVFWFLSA-N 450.582 3.744 0 40 JHAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)c1 20097885 GCYZGZSLWQBPPS-AREMUKBSSA-N 499.677 3.650 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCCC4=O)cc3)Oc3ccccc32)cc1 20495367 FENFUJKTPIXIMX-XMMPIXPASA-N 491.569 3.717 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233660 QUUYAXAEDZMQMT-UHFFFAOYSA-N 485.537 3.768 0 40 JHAB Cc1oc2cc(OCCN3CCN(CCO)CC3)ccc2c(=O)c1-c1ccc(Br)cc1 22933426 RLUIWLBYSBINOC-UHFFFAOYSA-N 487.394 3.520 0 40 JHAB biogenic COc1cc(C(=O)N(CCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc(OC)c1OC 22998581 MLDCIDQEPPZVKL-UHFFFAOYSA-N 493.532 3.579 0 40 JHAB CC(C)COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 23115676 BMHKVUGJWDILGY-UHFFFAOYSA-N 487.622 3.595 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(-n2ccnc2)cc1 23889707 OIDXASIWCQXAEB-UHFFFAOYSA-N 454.552 3.698 0 40 JHAB Cc1sc2ncn(CC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)c(=O)c2c1C 23936429 FNJQSWZWNGEZEF-UHFFFAOYSA-N 460.559 3.686 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O 23956673 IJWRETJUUDBRHA-VWLOTQADSA-N 478.574 3.672 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S[C@H](C)C(=O)N3C[C@H](C)C[C@@H](C)C3)nc2c1 24979230 WPNZFCGIRFZXQA-BRWVUGGUSA-N 483.590 3.810 0 40 JHAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 25650458 KZOFKXQEIGEJDA-KRWDZBQOSA-N 493.990 3.893 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)ccc21 25910407 BFDXTXHQIGPBOX-SFHVURJKSA-N 471.604 3.834 0 40 JHAB C[C@H](c1nnc(SCC(=O)N[C@H]2CCOc3ccccc32)n1-c1ccc(F)cc1)N(C)C 27441780 CKPKXXLRZATXBS-BEFAXECRSA-N 455.559 3.761 0 40 JHAB COc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)no2)cc1 27991943 MNHBUKCPUWBQFM-QGZVFWFLSA-N 460.939 3.833 0 40 JHAB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)C1CCN(C(=O)c2ccoc2)CC1 28511479 RQJUDVIYDAZHEX-UHFFFAOYSA-N 466.563 3.731 0 40 JHAB Cc1cccnc1-n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 29769480 ZYLDINPUSKTFMA-HNNXBMFYSA-N 460.515 3.937 0 40 JHAB COc1cc2ncn(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)c(=O)c2cc1OC 32943440 DSEKFFILPZXXJZ-UHFFFAOYSA-N 485.562 3.558 0 40 JHAB OCc1cc(I)c(OCc2ccccc2)c(I)c1 34772870 XUEVHWZUDZFYTQ-UHFFFAOYSA-N 466.056 3.967 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc6c(c5)OCO6)n4ccn3n2)cc1 38487008 MVNRJJBMZUMVRH-UHFFFAOYSA-N 474.502 3.512 0 40 JHAB COc1ccc(Cc2nn(CN3CCC[C@@H](C(=O)Nc4cccc(C)n4)C3)c(=S)o2)cc1 40149188 ZGJUJTMAJDQEDU-GOSISDBHSA-N 453.568 3.817 0 40 JHAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c1 48261420 MTFPZYYRXJICQQ-UHFFFAOYSA-N 463.506 3.556 0 40 JHAB O=C(Cn1nnc2c(-c3ccccc3)nnc(-c3ccccc3)c21)Nc1ccc(C(=O)O)cc1 51330580 ZZHYCQAGMOJMRY-UHFFFAOYSA-N 450.458 3.892 0 40 JHAB O=S(=O)(Nc1ccccn1)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 54363633 NVPCGUJGRWVZLY-UHFFFAOYSA-N 482.543 3.871 0 40 JHAB COc1cc(NC(=O)[C@H](C)n2nc(-c3ccco3)c(-c3cc(C)no3)cc2=O)cc(OC)c1 57761881 SVVOQRMWGAGISR-AWEZNQCLSA-N 450.451 3.684 0 40 JHAB Cc1occc1C(=O)Nc1nc(CC(=O)Nc2ccc(Sc3nncn3C)cc2)cs1 58138482 GBBYAYQJEBPSBF-UHFFFAOYSA-N 454.537 3.758 0 40 JHAB CC(C)c1nnc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)c3ccccc3n12 64871729 KFDIPCFFYQYFJT-UHFFFAOYSA-N 458.291 3.708 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)c1 71327422 OWRVJIWAYAZHHH-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1 89662690 PBWPLRGENFVHRY-FQEVSTJZSA-N 487.626 3.666 0 40 JHAB COc1cccc(-c2nc(-c3noc4ccc(C(=O)NCCCN5CCOCC5)cc34)co2)c1 96037842 JOMUKLNTUJYVIK-UHFFFAOYSA-N 462.506 3.611 0 40 JHAB COC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218244168 LPHSLGGSZVDCNY-RYRKJORJSA-N 474.829 3.961 0 40 JHAB CCCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222737146 SJAUAPLYOKATEM-OAQYLSRUSA-N 499.677 3.784 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 223461189 BFDKNGWOGLPRHR-LJQANCHMSA-N 456.583 3.979 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223577859 ADDMLYPEQRMQHG-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223787801 JOYNOFPMZRVWFZ-QHCPKHFHSA-N 472.651 3.980 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 223941075 UKVFCAXWYNRPKL-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224089362 NEFUZKVGJFPWAH-NRFANRHFSA-N 495.645 3.795 0 40 JHAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)N[C@@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1 229934582 VBQBEGBSSXNDNY-MGQBIDJDSA-N 484.552 3.912 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H](c3nccnc3-c3cncn3C)C2)ccn1 257220750 DLZKLJXAPXBYJN-NRFANRHFSA-N 468.561 3.891 0 40 JHAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)C[C@@H]1Oc1ccccc1 257258585 KUQXYCOADHHHSE-AZGAKELHSA-N 454.567 3.717 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@@H]3CCCN3C(=O)CCn3cnc4ccccc43)ccnc12 257259339 KXWBGNRYRYITMB-QFIPXVFZSA-N 471.565 3.505 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1 260782000 JBIGPVMDRKOPSO-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260920475 GQPUPYCASPHJNN-GMAHTHKFSA-N 487.666 3.792 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1cccc(C(F)(F)F)c1 408665781 QGMDAIDHUHGKML-FJAKRLOMSA-N 484.430 3.812 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)CC1=O 408672993 WAEJRXKDFGCLCJ-ZUXGEGRZSA-N 458.514 3.655 0 40 JHAB CCCc1sc2nc(SCC(=O)N3CCOCC3)n(-c3cccc(C)c3)c(=O)c2c1C 409117580 PHUYUAZYGDUJDB-UHFFFAOYSA-N 457.621 3.967 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2N)c1 409153788 FMYUCHHSDRLFBA-UHFFFAOYSA-N 493.374 3.920 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ncc(C)s3)[C@H]21 604418935 RTEIATSYKSUPSG-NRFANRHFSA-N 478.530 3.612 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccc(C)cc3C)Cc3ccccc31)N2S(C)(=O)=O 2037949632 HTFLNLYJUDEUSW-RPBOFIJWSA-N 469.651 3.855 0 40 JHAB O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056226744 YXFFXTYQKDRHDC-IRLDBZIGSA-N 470.438 3.660 0 40 JHAB COc1cc(/C=C2/N=C(c3ccc(I)cc3)OC2=O)cc(OC)c1OC 704504 HFVFTSKMLNRCEQ-RIYZIHGNSA-N 465.243 3.662 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1 922261 SLQWWHIMCLJHES-UHFFFAOYSA-N 453.586 3.735 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375467 GMXKHTCEUDFRHF-OAQYLSRUSA-N 494.621 3.910 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(F)cc1 2372250 UQQSDXWNGKEPQO-VZZQTLFRSA-N 477.344 3.854 0 40 JHAB Cc1c(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(=O)n(-c2ccccc2)n1C 2664279 WNVZHCFJDOXTLV-UHFFFAOYSA-N 458.305 3.752 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2-c2cccnc2)cc1 3377359 SJGBFMYUQATLDT-UHFFFAOYSA-N 486.557 3.805 0 40 JHAB CC(C)(C)C(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 5433945 YWQBWIYRLZVOBY-CJRSTVEYSA-N 458.562 3.920 0 40 JHAB biogenic,in-vitro C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)C1 6283162 DJPOUMBJJBPFTG-QRQCRPRQSA-N 450.543 3.570 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1 6442207 CSGUCQSZBSXXTE-QHCPKHFHSA-N 487.564 3.634 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 6462021 SIWLZBGQAGNCQM-HXUWFJFHSA-N 497.596 3.965 0 40 JHAB COc1ccc(OC)c([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCCC(=O)O)c1 6924631 LLBRVGCPAZKSJT-IBGZPJMESA-N 456.495 3.654 0 40 JHAB Cc1ccc(OCC(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)cc2)cc1 8607063 XNELEMZJOSZJFP-UHFFFAOYSA-N 490.541 3.711 0 40 JHAB O=C(Nc1ccccc1)[C@H](CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 8627602 OMJBHYAKLUDFAG-QHCPKHFHSA-N 481.508 3.756 0 40 JHAB CC[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)c1ccc(C)cc1 8634795 DKZLYUKCBJOMPB-PGRDOPGGSA-N 458.356 3.792 0 40 JHAB COc1ccc(OC)c(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1 8745932 ZNPZEZQBNKWZTG-UHFFFAOYSA-N 458.514 3.663 0 40 JHAB CCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1 8917168 HCTJKVXTTZAYJZ-UHFFFAOYSA-N 470.001 3.710 0 40 JHAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 9033949 LWACPERYZWUOFB-XOBRGWDASA-N 465.289 3.809 0 40 JHAB biogenic O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 9130420 BQAONCNLJOFLSA-MBSDFSHPSA-N 487.961 3.956 0 40 JHAB COCCn1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 9141488 KIJJRVHALVRYIV-WMLDXEAASA-N 491.610 3.686 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4ncn[nH]4)c3C)n2C[C@H]2CCCO2)cc1 9349265 QIBNYOCBPZMPPH-LJQANCHMSA-N 493.593 3.633 0 40 JHAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9378544 PCJRYAFEJMWDBJ-HNNXBMFYSA-N 456.593 3.939 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2)c1 9443937 FJKWHHSSWNALSJ-GOSISDBHSA-N 462.502 3.747 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1 9580181 DEJOVDAUHQFEJT-UHFFFAOYSA-N 483.571 3.509 0 40 JHAB COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1 9699013 RGUNTEUGVIMBNR-UHFFFAOYSA-N 480.377 3.791 0 40 JHAB COc1ccc(CCN(C)C(=O)[C@@H]2CCCN(Cc3cc(OC)c(OC)c(OC)c3)C2)cc1OC 9933448 ZSVFHKDJJXZKOL-OAQYLSRUSA-N 486.609 3.643 0 40 JHAB CC(C)CCC[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9955203 ACIPBTIXBJMKRQ-FQEVSTJZSA-N 465.660 3.642 0 40 JHAB CCn1c(COC(=O)c2cc3c(s2)CC[C@@H](C)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 10021653 WDBIHHATOFYRIP-CQSZACIVSA-N 461.609 3.850 0 40 JHAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1OC 10041599 BIYKRVDJUISPTJ-DHZHZOJOSA-N 495.605 3.510 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl 10370369 PACRUNOHNMXZJI-AWEZNQCLSA-N 482.002 3.670 0 40 JHAB COc1ccc(NC(=O)COc2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2OC)cc1 10815411 LOTMSOJBBODURZ-UHFFFAOYSA-N 469.582 3.760 0 40 JHAB Cc1ccc(N2N=C(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CCC2=O)cc1Cl 11327921 QGQLSRHZJRWAQJ-UHFFFAOYSA-N 474.970 3.554 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)C1CCN(c2nc3ccccc3o2)CC1 11358276 LFXQYCMEKJFQHZ-UHFFFAOYSA-N 480.546 3.754 0 40 JHAB CCN(CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1 11652353 UHNJEKHZRIKANO-AOVJHHBVSA-N 469.651 3.898 0 40 JHAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CSC3)c(C)c1 11852512 JJJFUCZGRXZPLM-UHFFFAOYSA-N 456.593 3.739 0 40 JHAB O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 12377434 KPZCEJNDSZJQTD-UHFFFAOYSA-N 455.489 3.978 0 40 JHAB biogenic,in-vitro CC1(C)Cc2c(sc(NC(=O)c3ccccc3I)c2C(N)=O)C(C)(C)N1 12378181 YSSMBSXKPYNEJM-UHFFFAOYSA-N 483.375 3.863 0 40 JHAB C[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)c1ccccc1 12601683 NZMYESHNHKFWQB-IBGZPJMESA-N 468.623 3.600 0 40 JHAB CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)N(C)C)cc1 12756878 KSBCCPSLYZBDQG-DEOSSOPVSA-N 471.667 3.686 0 40 JHAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12778984 HGBUVZOYAGQCHJ-UHFFFAOYSA-N 465.506 3.781 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)cc1 12786595 UIJSITWPBRUXRR-UHFFFAOYSA-N 498.583 3.540 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3cccs3)n2)cc1Cl 12819367 XENMPYYWRWSUQA-UHFFFAOYSA-N 457.986 3.793 0 40 JHAB COc1cccc(-c2nc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cs2)c1OC 12823589 JCFADUJYECDIFS-UHFFFAOYSA-N 451.548 3.992 0 40 JHAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 12903288 OXFDTLSQAITDOX-OAHLLOKOSA-N 498.960 3.558 0 40 JHAB Cc1ccc(-c2nn(CN3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)c(=S)o2)cc1C 12914037 KTKPDCYWWQCJIS-UHFFFAOYSA-N 452.536 3.634 0 40 JHAB COc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 13040565 ZVWBPQBAJALWIM-UHFFFAOYSA-N 456.520 3.790 0 40 JHAB CCOCCCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2ccccc2c1=O 13130626 ZCKJXEIXTVRLQJ-UHFFFAOYSA-N 471.579 3.920 0 40 JHAB O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1 13501668 WFTOSFUPYPHCRA-UHFFFAOYSA-N 488.972 4.000 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(c3ccccc3)CC2)cc1 13505013 ATYROJOGBFCDQB-RUZDIDTESA-N 458.541 3.781 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 13507645 DIQOQKLFDLCLHD-RUZDIDTESA-N 477.561 3.864 0 40 JHAB O=C(c1ccccc1SC[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14083684 NJBWLILSVWXQRM-NRFANRHFSA-N 486.659 3.593 0 40 JHAB O=C(Nc1ccc(F)cc1)[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccccc1 14242963 PMFKITSBJPLVLZ-AUUYWEPGSA-N 461.540 3.658 0 40 JHAB CC(C)[C@@H](NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 15027170 ZOWKVRNZNCTKDA-YSRWDZFWSA-N 455.599 3.929 0 40 JHAB Cc1ccc(NC(=O)c2ccc(C3SCCS3)cc2)cc1S(=O)(=O)N1CCOCC1 15704238 LZRBOPNYHHTPPW-UHFFFAOYSA-N 464.634 3.747 0 40 JHAB COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1OC 15882015 YDVYPINLPGNPBD-HSZRJFAPSA-N 489.572 3.726 0 40 JHAB Cc1cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(C)n1Cc1ccccc1 16685123 GCFMGGPLOQLSIC-HSZRJFAPSA-N 480.586 3.530 0 40 JHAB O=S(=O)(NCCc1csc2nc(-c3ccccc3F)nn12)c1ccc2c(c1)CCCC2 17178031 HJDJZHQKQDSCPN-UHFFFAOYSA-N 456.568 3.997 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(c3ccccc3)N3CCCN23)cc1 19171232 GVXIQEFHAAJYCE-PNIUZAESSA-N 469.541 3.766 0 40 JHAB O=C(c1cnc(-c2ccccc2)[nH]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19937284 UDQVBZWMQYSTLL-UHFFFAOYSA-N 450.542 3.984 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 20080223 SLAISXYDMPKPKA-DEOSSOPVSA-N 493.656 3.708 0 40 JHAB COC(=O)c1ccc2nc(NC(=S)NC(=O)c3cccc(Br)c3)sc2c1 20412423 PBNGJEVPCWTGSK-UHFFFAOYSA-N 450.339 3.972 0 40 JHAB Cc1cc(I)ccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20458134 SRPBLTSMABFJKI-UHFFFAOYSA-N 484.359 3.778 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 20492741 REZLNIMTCBABGI-UHFFFAOYSA-N 461.971 3.506 0 40 JHAB Cc1cc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c2c3c(c(=O)oc2c1)CCCC3 20572930 DPOYHZGMHIGVGJ-UHFFFAOYSA-N 462.546 3.830 0 40 JHAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3ccc(C)nc32)cc1 20579655 YKSNKPGZDWDXTO-UHFFFAOYSA-N 457.486 3.592 0 40 JHAB COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC 21486906 UAASMTARGUGDSH-UHFFFAOYSA-N 472.925 3.965 0 40 JHAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 21954712 AONNWLGDIJAOGY-OAHLLOKOSA-N 480.662 3.931 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1C 22247586 VQGWKSZAZNFLED-HSZRJFAPSA-N 470.566 3.739 0 40 JHAB COc1ccc([C@H](NC(=O)Cn2c(SC(F)F)nc3ccccc32)c2nccn2C)cc1 22471114 BPJHUJQMRDKOLP-IBGZPJMESA-N 457.506 3.999 0 40 JHAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N[C@@H](C)c1ccc(F)cc1 22537249 WEPZWXPXCZFXME-SFHVURJKSA-N 456.539 3.869 0 40 JHAB COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)c1 22745449 WOSFTTUVLJNXNC-RWTNITNYSA-N 487.581 3.677 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22917420 ILFHGQLFUGTAED-UHFFFAOYSA-N 470.617 3.765 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(C(N)=O)ccc3Cl)ccc2Cl)C1 24775143 DKOHFYGCFHHJBQ-GFCCVEGCSA-N 470.378 3.765 0 40 JHAB COc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3Cl)N(C)C)n2)cc1OC 24988999 HURYODVXXIMVFO-GOSISDBHSA-N 458.946 3.759 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3cnn(-c4ccccc4)c3C3CC3)CC2)c(OC)c1OC 30517098 JCWUGCHKOKVYQO-UHFFFAOYSA-N 476.577 3.734 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 32640367 VFWKMZVRTGDFBA-SJLPKXTDSA-N 467.975 3.501 0 40 JHAB COc1ccc(-c2nnc(SCCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1OC 32869458 LDXZUUDKTMYVGM-UHFFFAOYSA-N 470.551 3.711 0 40 JHAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c(OC)c1OC 33019681 MSFMOBFFWVYMPS-UHFFFAOYSA-N 498.601 3.772 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 33937152 VILHCQCFBWBLMY-FGZHOGPDSA-N 462.554 3.749 0 40 JHAB NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccc(Cl)cc4)n3)ccn2)CC1 35424662 HIIQFUWKYULISZ-FQEVSTJZSA-N 466.973 3.824 0 40 JHAB biogenic,in-vitro COc1ccc(C(=O)O)cc1NC(=O)[C@@H]1CC(=O)Nc2c(C)c(-c3ccc(Cl)cc3)nn21 35684920 SPRRLQPPPMODKV-INIZCTEOSA-N 454.870 3.741 0 40 JHAB CCCn1c(CNc2ccc(Cl)cc2C(=O)OC)nc2cc(S(=O)(=O)N(C)C)ccc21 36397580 YVGPHLYZYKZKCG-UHFFFAOYSA-N 464.975 3.749 0 40 JHAB CCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 36447007 BHNDGZOIPPKVLE-HSZRJFAPSA-N 485.544 3.725 0 40 JHAB C[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1)NC(=O)c1ccccc1 37215261 IUXOPOZLUUWEAJ-GUDVDZBRSA-N 457.596 3.785 0 40 JHAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cccc(F)c4)cc3)[C@H]2CO)cc1 72321331 DSOWCRWRFGRCCS-ILBGXUMGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)NCc1ccncc1)CC2 80358024 RGTCRTIQCQTPPU-CRICUBBOSA-N 492.551 3.600 0 40 JHAB O=C(NCc1ccc(F)c(F)c1)c1ccc2ccc(N3CCN(Cc4cccnc4)CC3)n2c1 96038396 KMKDUUJNPGVFPJ-UHFFFAOYSA-N 461.516 3.865 0 40 JHAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccc(Cl)cc5)CC4)c3CO2)cc1 97943730 ZPUDLOLAHSZSSY-HSZRJFAPSA-N 493.995 3.680 0 40 JHAB CC1=C[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3Cl)N2c2ccccc21 101454547 YJYDSMJKSIHBNT-VCECKLMPSA-N 476.960 3.977 0 40 JHAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1 165983137 FSLGPLVCIBQBST-OAQYLSRUSA-N 487.556 3.772 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222393092 CVCGRRIMOVYCMR-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccco2)cc1OC 223501929 RTPUDQQUDFXBGN-RGEXLXHISA-N 456.520 3.710 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 223532452 ADNBYJPXSOBKHQ-IBGZPJMESA-N 479.602 3.682 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223666675 CTXWRNRLLQHFOF-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCOc1ccc(C(=O)NCc2ccccc2OC)cc1CN(C)S(=O)(=O)c1ccccc1 224817223 RMWFHIHNPNNVEB-UHFFFAOYSA-N 468.575 3.845 0 40 JHAB CCOc1ccc(-c2cnc(CCC(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)o2)cc1 224862789 OKSYALJKHYWUDW-UHFFFAOYSA-N 452.463 3.885 0 40 JHAB CC(C)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1 225443953 KKHNJKGBXQEFMB-GOSISDBHSA-N 490.632 3.881 0 40 JHAB CC(C)CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1 225891970 JXBAOHYEBYNMHN-HXUWFJFHSA-N 467.687 3.982 0 40 JHAB CCCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230388 QMWSLUVQCDFLSI-IDIXZGLXSA-N 480.536 3.971 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[C@](C)(C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O)C(C)C 253388033 AQOHICYLWWFGDN-HPBJQMTLSA-N 468.660 3.510 0 40 JHAB biogenic COc1cccc(C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)c1OCc1ccccn1 257230044 GANQUKIXDDIVSV-HHHXNRCGSA-N 473.529 3.906 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1[C@H]2CC[C@H]1CC(Cc1nccn3cccc13)C2 257310926 UHFIRILCHWUAQK-GOTSBHOMSA-N 474.605 3.671 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 260841254 LDIIXTVSCYRJOC-ORAYPTAESA-N 468.522 3.547 0 40 JHAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408645194 HSYXBDXBTCNZDM-SNHGZMDHSA-N 454.885 3.750 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1 585272607 UKHIPZOEVVYBAI-UHFFFAOYSA-N 455.530 3.516 0 40 JHAB O=C(NCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583952 PXRKLUDRUXWJSF-UHFFFAOYSA-N 489.620 3.779 0 40 JHAB Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)no1 648062550 LHNVCWCCKJVHAN-MRXNPFEDSA-N 470.551 3.630 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)C[C@@H](C)O1 3333196 OSUPIDPXIAKZDU-VWKPWSFCSA-N 462.999 3.945 0 40 JHAB COCCOC(=O)c1c(NC(=O)CNc2ccc(Cl)c(C(F)(F)F)c2)sc(C(N)=O)c1C 3444079 DRCVGOWGZASVCU-UHFFFAOYSA-N 493.891 3.681 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(I)cc2)c(C)n1C[C@@H]1CCCO1 3537729 SXHAOQZXYDQAFD-KRWDZBQOSA-N 467.303 3.928 0 40 JHAB CC(C)(C)CC(=O)N1CCC(c2nc(O)c3nnn(Cc4c(F)cccc4Cl)c3n2)CC1 6529147 AAFITTGNWDYGJF-UHFFFAOYSA-N 460.941 3.910 0 40 JHAB CC[C@H](C)N(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8726082 IDTFVMBIMZANJG-FUHWJXTLSA-N 490.676 3.902 0 40 JHAB O=C(CN1CCN(c2ccccc2)CC1)Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2 8844406 BUCBVAYGDIQMRW-UHFFFAOYSA-N 483.524 3.949 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2C)cc1 8850013 KGFBMXLIDWYJSB-IBGZPJMESA-N 466.563 3.718 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccccc4Br)o3)ccc21 8855613 MCCFREFGSIHSTA-UHFFFAOYSA-N 494.392 3.796 0 40 JHAB Cn1c(=O)c2c(SCc3ccc(C(F)(F)F)cc3)nc(C3CCCC3)nc2n(C)c1=O 8894964 XZTFHIKKVGIBNN-UHFFFAOYSA-N 450.486 3.996 0 40 JHAB Cn1c(=O)c2c(nc3n(-c4ccc(F)cc4)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O 9010038 KDGILYAXYLIGTH-UHFFFAOYSA-N 458.280 3.789 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc(F)cc3F)CC2=O)cc1 9095639 KLRFZCMXAJCTKX-MRXNPFEDSA-N 479.549 3.767 0 40 JHAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 9126510 NVPYBCTWHTVPFX-UHFFFAOYSA-N 478.014 3.842 0 40 JHAB COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1 9191517 UBLRDIGEMYETJU-KMDXXIMOSA-N 488.540 3.888 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1OC 9411979 MLLBISOJDYEFES-IBGZPJMESA-N 492.536 3.936 0 40 JHAB CC(C)Cn1c(SCCc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9442814 DOSHPIVVXBXCBA-UHFFFAOYSA-N 486.663 3.957 0 40 JHAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Br)c1 9467543 OGWYUCGVXHCTDQ-UHFFFAOYSA-N 473.414 3.815 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1 9513214 KMXPOUBXWHFOPR-FQEVSTJZSA-N 491.660 3.989 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9643430 VHWMVCITXNCVDN-UHFFFAOYSA-N 492.513 3.508 0 40 JHAB CCOc1cc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCOCC1 9671111 HAJKLIWYCTUPBT-MBBDBFLNSA-N 470.610 3.658 0 40 JHAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 9812899 JRIARDQABIZYPX-KRWDZBQOSA-N 473.554 3.884 0 40 JHAB COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 9884567 JVDBRXSRUCNELA-UHFFFAOYSA-N 485.480 3.636 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCC2)cc1 9934305 JIDJUWFKFWAULG-OAQYLSRUSA-N 465.506 3.590 0 40 JHAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)cc1 10060022 HNKNKSGJGLJPCR-UHFFFAOYSA-N 454.504 3.843 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)ccc1Cl 10336340 LYAWGNALWTWXQL-UHFFFAOYSA-N 452.960 3.829 0 40 JHAB CN(C)CCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccc(Cl)cc2s1 12342333 XQPSLAWRWXGEBJ-UHFFFAOYSA-N 452.001 3.952 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)Cn3c(-c4ccc(Cl)cc4)n[nH]c3=S)CC2)cc1 12522060 YHSHEAKWSZIVSV-UHFFFAOYSA-N 455.971 3.812 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H]3COc4ccccc4O3)c2)c1 12557182 TUEYXGHTMASTFT-HXUWFJFHSA-N 452.532 3.674 0 40 JHAB S=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1 12602555 POVPVQWNPXZJOP-CCDWMCETSA-N 466.695 3.909 0 40 JHAB biogenic,in-vitro COc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)N(C)C)cc1 12780573 AEJPVLVRKUQIRO-JOCHJYFZSA-N 476.602 3.861 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1C 12986753 BKACIKBPXZPWAK-HXUWFJFHSA-N 458.580 3.774 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(OC)c3)CC2)cc1 13069236 LMMZILVSFXCEPF-MOPGFXCFSA-N 459.612 3.542 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2Br)cc1 13098828 SIJSFHHZMOXRET-UHFFFAOYSA-N 462.163 3.714 0 40 JHAB CCn1cc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c(=O)c2ccc(C)nc21 13125963 QSHSMAHBSBZJQA-UHFFFAOYSA-N 459.575 3.992 0 40 JHAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500885 OJIUSQYEHOQGRM-URXFXBBRSA-N 476.581 3.987 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccccc1F 13502458 IZNNNDMDHAEYJW-XMMPIXPASA-N 463.513 3.850 0 40 JHAB COC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 13751591 FTKFSPAZQKNRIT-GRSHGNNSSA-N 467.478 3.628 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ccc(OC)c(F)c2)c1 14085358 FUYZGYIKVQPOTP-UHFFFAOYSA-N 464.559 3.822 0 40 JHAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CNC(=O)COc1ccccc1 14116467 HLCAOHGSPJDDAL-UHFFFAOYSA-N 454.530 3.693 0 40 JHAB CCC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135587 JSBSYDVDXHGWIT-QGZVFWFLSA-N 467.429 3.987 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C 15344144 FRRVSYYUJARLGB-AAEUAGOBSA-N 489.377 3.622 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16012372 BXGDDWKZSYHEGU-CMCWBKRRSA-N 470.356 3.987 0 40 JHAB COc1ccccc1Nc1nc(N)nc(COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)n1 16167877 MACYUTPZTYCADR-UHFFFAOYSA-N 477.521 3.532 0 40 JHAB COc1ccc(OC[C@@H](O)CN(C[C@@H](O)COc2ccc(OC)cc2)c2ccc(C)cc2)cc1 17041953 JVAQSIHESOGZEQ-ZRZAMGCNSA-N 467.562 3.698 0 40 JHAB COC(=O)Cn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc2ccccc2c1=O 17228860 QFBYEGNTOSJBOF-UHFFFAOYSA-N 459.527 3.967 0 40 JHAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N[C@H](C)c1ccc(Br)cc1 20021724 PDONJFKGCPIWPH-OAHLLOKOSA-N 469.401 3.700 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)N(C)C)c1 20244946 PKMPNSVXJUMDFC-UHFFFAOYSA-N 451.592 3.822 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CN2CCc3ccccc32)cc1 20457396 SNRIQTWILOFORW-UHFFFAOYSA-N 461.587 3.703 0 40 JHAB CCOc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21763169 FDCVVWONJIULRB-UHFFFAOYSA-N 451.445 3.897 0 40 JHAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 21786267 FFZGXXCKMRGBNW-KRWDZBQOSA-N 488.949 3.596 0 40 JHAB CCCn1cnc2nc(COc3cc(NC(=O)COc4cc(C)ccc4C)ccc3C)cc(=O)n21 21797238 WIECEXWFHZFLCW-UHFFFAOYSA-N 475.549 3.823 0 40 JHAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22094964 WRRUODACBAOFPX-QGZVFWFLSA-N 491.542 3.869 0 40 JHAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1cccc(Br)c1)S(C)(=O)=O 22251932 WCGSEVOBJIRKST-UHFFFAOYSA-N 457.346 3.505 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3CCN(CCOc4ccccc4)CC3)[C@@H](c3ccco3)C2)cc1 22804263 IORFPKWUCZMKNG-AREMUKBSSA-N 488.588 3.663 0 40 JHAB CCC[C@@H](CNC(=O)COC(=O)[C@@H]1CCCN1c1ncccn1)c1ccc(Cl)cc1Cl 24829937 FGIWZKQRDXWWJI-KXBFYZLASA-N 465.381 3.996 0 40 JHAB O=C(NCCN1CCCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110336 AKAFHRROOSLAOU-SFHVURJKSA-N 476.470 3.527 0 40 JHAB CCS(=O)(=O)N(CC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)c1ccc2c(c1)OCCO2 30852442 GNQDYPOFKFXIEB-AREMUKBSSA-N 480.586 3.828 0 40 JHAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN(C)C)nn1-c1ccc(Br)cc1)C2 31812835 DCTNZRMSEWZVSO-UHFFFAOYSA-N 485.382 3.515 0 40 JHAB CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)sc1C 32999697 UJRZKOADBXQFIP-UHFFFAOYSA-N 490.695 3.798 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)N1CCOCC1 33659753 FUGRCPUMMSMLAB-ZRDIBKRKSA-N 452.532 3.521 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)c(Cl)c3)C2=O)o1 33676097 ZSFHSGRGQRRLQK-SXGWCWSVSA-N 498.835 3.908 0 40 JHAB C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)CC1 35278790 JCKOPFYJVBWMES-IBGZPJMESA-N 492.023 3.677 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 35349129 KWQHEZHNAGOWKN-SANMLTNESA-N 476.964 3.858 0 40 JHAB COc1cccc(CNC(=O)c2nc(-c3ccccc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)c1 35682952 XOXIUNKPVOXNOD-FQEVSTJZSA-N 490.585 3.705 0 40 JHAB CCOC(=O)C1=C(CN(Cc2cccs2)C[C@@H]2CCCO2)NC(=O)N[C@H]1c1ccccc1 36021267 FXELADFTKFVIHT-AVRDEDQJSA-N 455.580 3.600 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 39773394 AJUSGPSVFVDUKN-UHFFFAOYSA-N 474.583 3.934 0 40 JHAB Cc1ccc(C)c(-c2cc3c(=O)n(CC(=O)NCc4cccc(C(F)(F)F)c4)ncn3n2)c1 51317120 RIYCZNFLHTWIFT-UHFFFAOYSA-N 455.440 3.510 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c(C)c1 56896432 PJTGYWCUBBZLJF-VWLOTQADSA-N 482.625 3.988 0 40 JHAB COc1cc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc(OC)c1OC 57317289 YMZOPNMQGDIKKC-UHFFFAOYSA-N 462.827 3.885 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)cc12 57615788 RKPSDXIZCPOFFT-QHCPKHFHSA-N 472.593 3.555 0 40 JHAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCCC[C@H]1CCc1ccc(OC)c(OC)c1)C2=O 58244636 LSQCRTDKFBEJSF-BYVYTNPCSA-N 485.625 3.908 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12 64946401 BWTNLIXKNVTREE-UHFFFAOYSA-N 470.913 3.770 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 100398642 ZCCFFTOJSXUOFS-JRSMBCBASA-N 460.530 3.879 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)c1 100399099 CACUQEVLHKMITF-UNFUGAAISA-N 496.563 3.819 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 100399230 MKFQZZUNITVXOB-NQERJWCQSA-N 466.921 3.978 0 40 JHAB COCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21 100873087 KVUMAVBHKZYATP-JZJYNLBNSA-N 454.371 3.873 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)/N=c1/sc2ccccc2n1C 103040103 JQOGOCSQSZXCSC-OCOZRVBESA-N 479.583 3.741 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 138959623 VHGMDBOZUSBXDN-HXUWFJFHSA-N 466.534 3.877 0 40 JHAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)cc(Cl)c1 139104695 DKXJTFGWQRKCEV-QMTHXVAHSA-N 450.326 3.520 0 40 JHAB CCOc1ccccc1N(CCCC(=O)n1cc(C(=O)OC)c2ccccc21)S(C)(=O)=O 222637041 ACJZUWFTICVHAF-UHFFFAOYSA-N 458.536 3.713 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222655502 WAZJODONNFBDOP-OAHLLOKOSA-N 481.412 3.740 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223678037 HIHFBUSMKQNCBH-QFIPXVFZSA-N 487.666 3.711 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 223925905 HEOGSTFMVWJSMI-IBGZPJMESA-N 466.987 3.529 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224735017 WXAVQNSNAYTIQG-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccccc1F)S(C)(=O)=O 225171500 BHPGJQFSIAVWHR-MRXNPFEDSA-N 465.572 3.966 0 40 JHAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1NS(C)(=O)=O 225472663 KAWLTWFMZFFZGA-NHCUHLMSSA-N 471.608 3.584 0 40 JHAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(c2ccc(F)cc2)CC1 225820383 QJVXITMHRCXSBF-UHFFFAOYSA-N 459.319 3.920 0 40 JHAB COc1cc(Br)c(Br)c(C=c2sc3nc4ccccc4n3c2=O)c1O 250281232 KXGLTWITEVIXCP-UHFFFAOYSA-N 482.153 3.696 0 40 JHAB Cc1ccsc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257257818 KRFCVGBGTVFMLM-XMMPIXPASA-N 478.058 3.524 0 40 JHAB NC(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 257278550 OCRFLKMVPBSLAS-HXUWFJFHSA-N 457.379 3.719 0 40 JHAB Cc1ccc(OCCN2CCN(c3ncc(C(=O)O)c(CCc4ccc(F)cc4)n3)CC2)cc1C 257284449 PCTNBOOZMXYSLW-UHFFFAOYSA-N 478.568 3.917 0 40 JHAB CC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261005534 SKPIDPPBFPQBPK-HXUWFJFHSA-N 487.666 3.908 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 408927452 VISJBOLJGYMPOD-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cc(C)cn1 585279694 FWBIKJYDLXFNOV-NDEPHWFRSA-N 495.620 3.620 0 40 JHAB Cc1ccc(OC[C@]2(O)CCCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)c(C)c1 585281385 IWDJCXAXUJZPHW-NDEPHWFRSA-N 468.638 3.810 0 40 JHAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)n(C)n1 643563907 HMJXXGYZQAXZHP-UHFFFAOYSA-N 496.652 3.850 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC(C)C)CC2=O 958317657 AFXSBTUYMVBNIS-GOTSBHOMSA-N 455.643 3.816 0 40 JHAB O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCC(c2nc3ccccc3[nH]2)CC1 1548348750 SDTVJDUWNMEXPD-UHFFFAOYSA-N 458.562 3.864 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2ccc3c(c2)OCCO3)c1 1328694 NZXVFWSSXBMKLU-UHFFFAOYSA-N 474.513 3.767 0 40 JHAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)NCCc4ccc(Cl)cc4)C3=O)ccc2c1 2640601 PJRDSYDVRRZZMD-RUZDIDTESA-N 465.937 3.628 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccccc1OC(F)F 3279941 GMRBGOQTSUDANE-UHFFFAOYSA-N 494.450 3.922 0 40 JHAB COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC 6410182 PIHXGVMWFCRNJE-UHFFFAOYSA-N 496.677 3.643 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 8383808 YZOIFADHWGPELI-KRWDZBQOSA-N 488.334 3.795 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 8491943 ZEYFVKFEZQGIGA-GIJQJNRQSA-N 470.938 3.514 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 8720710 QBEIAILISMVQEA-MRXNPFEDSA-N 483.546 3.554 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)c1 8840626 MNKSPZHQSJJAQF-UHFFFAOYSA-N 452.532 3.984 0 40 JHAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NC(=O)Nc1ccccc1F 8852951 GJJNRKBFXQVAQA-UHFFFAOYSA-N 450.293 3.814 0 40 JHAB C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918370 CZVMUVJLJLKJRC-BSEYFRJRSA-N 484.478 3.927 0 40 JHAB biogenic COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 8927316 XEXYFTNKSALKRR-MRXNPFEDSA-N 497.887 3.940 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CC(C)C)cc1 9288002 PGRGTMWCXGITMS-OAQYLSRUSA-N 467.522 3.694 0 40 JHAB O=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1cc(-c2ccccc2)nn1-c1ccccc1 9387066 KAHCQFIFVUGXJD-UHFFFAOYSA-N 473.496 3.819 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)c2)S1 9389802 LSGHHTSYJXOWHC-BTYIYWSLSA-N 496.589 3.575 0 40 JHAB O=C(NCCc1ccc(OC(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9464630 JRZIWYQAJNGUPB-UHFFFAOYSA-N 492.588 3.926 0 40 JHAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(N2CCCC2)cc1 9469358 PNGCCMLGODKHSM-UHFFFAOYSA-N 485.654 3.578 0 40 JHAB O=C(c1ccc(-n2c(SCc3cccnc3)nc3ccccc3c2=O)cc1)N1CCOCC1 9474218 IZDRWXNOKCQDEN-UHFFFAOYSA-N 458.543 3.545 0 40 JHAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1=O 9511245 XPJMPQIKSOIBBD-IBGZPJMESA-N 485.606 3.560 0 40 JHAB COc1ccc(Br)c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1 9584149 BBQGPCAJUPZPLW-BOPFTXTBSA-N 461.337 3.924 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1C)c1ccc(Cl)cc12 9872462 CHQVZQDCKKJMSY-QHCPKHFHSA-N 486.981 3.619 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 9972013 ABGAMXZIBLVOLM-UHFFFAOYSA-N 456.539 3.650 0 40 JHAB COc1ccccc1N1CCN(C(=O)CN2CCC(c3nc4ccccc4s3)CC2)CC1 10037247 MLJZEEQGOORDEA-UHFFFAOYSA-N 450.608 3.833 0 40 JHAB COc1cc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1OC 10590337 OJWJKSNKLPBMAJ-UHFFFAOYSA-N 478.998 3.885 0 40 JHAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n2)cc1 12062470 ZUXFNVGUUZGJHG-UHFFFAOYSA-N 488.569 3.872 0 40 JHAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NCCc1ccc(Cl)cc1 12132038 TVRYGZFZQMACSG-UHFFFAOYSA-N 456.015 3.968 0 40 JHAB CSc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12863804 DJZPGEUISAPDAR-UHFFFAOYSA-N 490.647 3.629 0 40 JHAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(I)c1 12889818 FANQTCFNSJCOIU-UHFFFAOYSA-N 452.336 3.952 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)c1 12890760 HRZWZEPCMHXMDB-UHFFFAOYSA-N 471.554 3.563 0 40 JHAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12984541 BTPXSTYBURHQJQ-UHFFFAOYSA-N 457.958 3.688 0 40 JHAB COc1ccc(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)cc1OC 12994341 GPVLXMUFOCBTMO-UHFFFAOYSA-N 458.514 3.663 0 40 JHAB CC(C)c1ccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 13112465 YUGOFMMIVSXEDW-UHFFFAOYSA-N 456.597 3.556 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13115215 SOKKFKNIRHTWDV-KRWDZBQOSA-N 469.529 3.743 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 13685940 BHHHNEYWNXWXRS-LJQANCHMSA-N 451.976 3.662 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)Cc3csc(N4CCCC4=O)n3)ccc2C)c1 14066919 NEYISNABKVGHRB-UHFFFAOYSA-N 484.603 3.869 0 40 JHAB C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14231986 VFIUILLYNNOPEG-SELVFMLMSA-N 474.623 3.948 0 40 JHAB CCOc1ccc(N(CCC#N)C(=O)CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 15480004 IQJCRTCHQWBBCS-UHFFFAOYSA-N 471.945 3.716 0 40 JHAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=S)N2C[C@H]2CCCO2)cc1 15932251 XELZJSZRTIHEDS-DHIUTWEWSA-N 480.634 3.825 0 40 JHAB CCOc1ccccc1CNC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16845536 RCUGUDMCELJOHH-UHFFFAOYSA-N 485.631 3.588 0 40 JHAB Cc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1 17135958 MZDJTXOIJQGEDS-UHFFFAOYSA-N 454.986 3.646 0 40 JHAB CCCN1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19503415 QMNHLIRMYHJGDW-XMMPIXPASA-N 463.630 3.754 0 40 JHAB CCOC(=O)[C@H]1CCc2sc3ncnc(SCC(=O)NC(=O)Nc4ccccc4)c3c21 19797249 XMNOMEJBXMYBOY-ZDUSSCGKSA-N 456.549 3.725 0 40 JHAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 19824706 ZBCWHHUFVASSJR-HXUWFJFHSA-N 494.661 3.697 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1 19856293 OQKNRMDJMSHOQH-UHFFFAOYSA-N 468.531 3.706 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)c1 20235633 DDEQEDQRAOOTKN-UHFFFAOYSA-N 454.504 3.536 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c(Br)c1 20462527 JYFFTTFOFVNVQH-AJGMTHFWSA-N 494.389 3.806 0 40 JHAB O=C1C[C@H](N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 21816788 PILJCODXQIMIBL-SFHVURJKSA-N 453.848 3.519 0 40 JHAB O=C(c1cc2c(nc3sccn32)s1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 22740081 SHXHZOWODWVIOT-UHFFFAOYSA-N 482.612 3.910 0 40 JHAB Cc1cc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc2c1 22998614 ARIUWGRVZSWPJP-UHFFFAOYSA-N 453.564 3.663 0 40 JHAB O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)Nc1ccc2c(c1)OCCO2 23139812 LIHYNRMKEQSUCB-UHFFFAOYSA-N 487.582 3.506 0 40 JHAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccccc2I)CC1 23410390 OKVBOKXQOWYGDL-UHFFFAOYSA-N 477.346 3.848 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CN(Cc1nnc(-c3ccccc3Br)o1)C1CC1)C2=O 23866603 CCQYXRBGMVUTKH-PEBXRYMYSA-N 488.386 3.922 0 40 JHAB O=C(COC(=O)C1(c2ccc(F)cc2)CCC1)Nc1cc2c(cc1Br)OCCO2 32907181 IHFRUGRRKXPGMN-UHFFFAOYSA-N 464.287 3.963 0 40 JHAB COc1ccc(C[C@@]2(C)NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC 32911109 DBIYIRCKTMMBGQ-OAQYLSRUSA-N 499.873 3.868 0 40 JHAB CCOC(=O)[C@H](C)n1c(C)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 33534182 FTMUHLVAAQUKNF-CCRNYGKSSA-N 479.489 3.546 0 40 JHAB COc1nn(C)cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2 38805472 ZQIJZUMHPHDRQH-UHFFFAOYSA-N 467.576 3.924 0 40 JHAB Cc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1 41077477 JHTNEAVLUVVVEI-UHFFFAOYSA-N 478.553 3.615 0 40 JHAB Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccc5c(c4)OCCO5)s3)cc(=O)n2c1 41086329 CAXLHJNJPIARGN-UHFFFAOYSA-N 482.547 3.562 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)N1CCCc2ccccc21 57491677 MKIMMRQTVASEAU-UHFFFAOYSA-N 451.935 3.847 0 40 JHAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)cc1 58161284 JZHOBWWJXVSVPW-UHFFFAOYSA-N 456.546 3.902 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)ccc21 62734710 SJELZHHTNMSXNT-UHFFFAOYSA-N 490.629 3.583 0 40 JHAB COc1cc(C)ccc1Oc1ccc(NC(=O)Cc2c(C)nc(-c3ccccn3)[nH]c2=O)cn1 70011311 SYDLOSCSZFGBJQ-UHFFFAOYSA-N 457.490 3.826 0 40 JHAB CC(C)(C)OC(=O)N[C@H](CC(C(=O)OC1CCCCC1)C(=O)OC1CCCCC1)C(=O)O 75629727 FUMSKGBVMLFCGO-GOSISDBHSA-N 455.548 3.722 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1 106685347 LVBIAPWKPWCZOU-JCMHNJIXSA-N 482.558 3.559 0 40 JHAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 166778061 YGZFHZIIRGOPPN-CQSZACIVSA-N 464.349 3.890 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc(OC)c(C)c1 222880916 SKVBVRFDVSHCOA-QGZVFWFLSA-N 469.401 3.800 0 40 JHAB O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223316170 HOWGZRQDAUABNA-RUZDIDTESA-N 466.965 3.988 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223578044 AAPKODCOQGAWTA-FQEVSTJZSA-N 487.666 3.612 0 40 JHAB Cc1cc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)ccc1N1CCCC1=O 223605248 NLAKQDPTUROOQK-UHFFFAOYSA-N 454.552 3.774 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(OC)cc1)S(C)(=O)=O 223633082 DHVSFNLNSBZTIC-QHCPKHFHSA-N 456.564 3.588 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 223974897 CCBJHJRMBHXYFS-OAHLLOKOSA-N 451.336 3.911 0 40 JHAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 224162010 GBDVLFZBDBSILN-QGZVFWFLSA-N 476.595 3.624 0 40 JHAB Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1S(=O)(=O)N1CCCCC1 224789843 ULHWBBYWZNSSKD-UHFFFAOYSA-N 456.608 3.648 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1F 224838200 XVUFBQQRSJXGMA-UHFFFAOYSA-N 461.559 3.637 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 224989876 LMVLYEYMOPDTIE-UHFFFAOYSA-N 465.575 3.742 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225178698 CMQNHFKMRHVSMS-XMMPIXPASA-N 487.666 3.657 0 40 JHAB S=C(Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCCCC1 226010172 RAFNYLCVTNSJLY-UHFFFAOYSA-N 495.697 3.649 0 40 JHAB CCc1noc(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)n1 257295099 QWZDOPYSZVIAAH-RXVVDRJESA-N 489.016 3.917 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNCc3ccccc3)c2)cc1 257301783 RZWUKDPYYVGSOC-WUFINQPMSA-N 457.618 3.989 0 40 JHAB C[C@@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(c2ccccc2)C(=O)CO1 257312057 UMGWPHXSKWKETO-MHZLTWQESA-N 458.562 3.606 0 40 JHAB O=C(N1CCOC[C@H](Cc2nccn3cccc23)C1)C1(Cc2ccccc2F)CCOCC1 257313281 URQKDYNADLYMJF-HXUWFJFHSA-N 451.542 3.530 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCOCC1 408624601 QVRZZPFEZFKTBG-UHFFFAOYSA-N 462.877 3.940 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1=O 408668123 QWTZHLGWIBKHPL-GLVXACIUSA-N 496.563 3.819 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408669663 RTCWHRKPTUBUKJ-ZYSHUDEJSA-N 464.905 3.754 0 40 JHAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)NC1CCCCC1 408675115 GNHSPEXGUURITM-DHZHZOJOSA-N 497.661 3.777 0 40 JHAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccc(F)cc1 409189655 MHZDZIUUHUOBEL-OVCLIPMQSA-N 482.249 3.540 0 40 JHAB O=C(CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O)Nc1ccccc1F 409213201 SSANDJCTAWIQDX-LPYMAVHISA-N 489.459 3.634 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 409391006 XDBONHUHKSIVKG-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB CC1CCN(Cc2cccc(CNC(=O)NCCCS(=O)(=O)Cc3ccccc3)c2)CC1 524406526 JDOBXRSKLNIOEK-UHFFFAOYSA-N 457.640 3.723 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NCCCCCc1nc3ccccc3[nH]1)C=C2 524735425 BJRULYDPCWQETB-UHFFFAOYSA-N 476.577 3.855 0 40 JHAB Cc1ccc(NC(=S)NCCN(C(=S)Nc2ccc(C)cc2)[C@]2(C)CCS(=O)(=O)C2)cc1 575422259 UHHKFPVHKHRCGD-HSZRJFAPSA-N 490.720 3.866 0 40 JHAB CN(CC(=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1ncnc2[nH]cnc12 615448718 UCLWDBDPBDDCJI-GOSISDBHSA-N 480.454 3.590 0 40 JHAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)C1=O 1115869265 FJJBZHVPHNHTOQ-LJAQVGFWSA-N 496.567 3.573 0 40 JHAB CS(=O)(=O)C1=NN(CC(=O)Nc2ccccc2)c2c(-c3ccccc3)cnn2[C@@H]1c1ccccc1 1548338199 DZGKETUINVXQRE-XMMPIXPASA-N 485.569 3.956 0 40 JHAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2scnc2C)C(=O)Nc2ccccc2OCC1 2037980599 AJJJMDZFMWNUTJ-XMMPIXPASA-N 456.612 3.836 0 40 JHAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1OC 1342169 KRMINSCHTDIFRT-HXUWFJFHSA-N 492.576 3.826 0 40 JHAB Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2118845 DDVBTUDDYVURFL-BTYIYWSLSA-N 474.513 3.651 0 40 JHAB biogenic Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 2637496 WFXHUTOTMRGWFW-UHFFFAOYSA-N 473.982 3.682 0 40 JHAB COc1cc2c(cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)oc1ccccc12 3260631 VFFGBDDOLGTCQO-UHFFFAOYSA-N 482.514 3.640 0 40 JHAB O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NCc1ccc(F)cc1 3450300 XYRPYDWISRLDIH-BUHFOSPRSA-N 468.506 3.712 0 40 JHAB Nn1c(SCCCCN2C(=O)c3ccccc3C2=O)nnc1-c1ccccc1Br 3451173 AURXMQHFAQPAIF-UHFFFAOYSA-N 472.368 3.590 0 40 JHAB COc1cccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1 3572662 XZQWOEFAGMUKPV-UHFFFAOYSA-N 457.511 3.783 0 40 JHAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 3636428 ZKWRDNKCJWYJJL-QFIPXVFZSA-N 476.595 3.960 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1 3770519 QMGHGNMXOKRTTA-JNWJWRTLSA-N 496.588 3.944 0 40 JHAB CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)CC[C@H]2[C@]1(C)CO 4236626 DTLNBJSKDCDPBV-RUNZLFIYSA-N 478.605 3.521 0 40 JHAB biogenic,in-vitro O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@H]12)c1ccc(C(F)(F)F)cc1 5433806 LBQWAMQWASNTRU-UWHLTILDSA-N 470.451 3.539 0 40 JHAB biogenic,in-vitro COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1OC 6198529 WCAGPJAVRQDVBN-UHFFFAOYSA-N 486.613 3.513 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2nc(C)cc(C)c2c1C 8724835 MIHYPTUQKGUXPN-UHFFFAOYSA-N 489.619 3.893 0 40 JHAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)c1cccc(N2CCCC2=O)c1 8745968 WRJMJMWSUMZSPM-UHFFFAOYSA-N 487.943 3.875 0 40 JHAB CCOCCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccncc1 8825763 LAEKICAMMFRGBP-UHFFFAOYSA-N 465.539 3.548 0 40 JHAB CC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1 8994810 LYELWAZEARKBQX-XMMPIXPASA-N 454.546 3.977 0 40 JHAB Cc1cccc(-n2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C 9257703 HFCFLMGFSYSMCN-LJQANCHMSA-N 451.552 3.506 0 40 JHAB O=C(C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 9347775 FGEOCSYRRBCKGJ-QYZOEREBSA-N 484.940 3.741 0 40 JHAB CCc1cc2c(=O)n(CCCOC)c(SCCCn3c(=O)[nH]c4ccccc43)nc2s1 9360030 HXQOLJFDOLFLHC-UHFFFAOYSA-N 458.609 3.882 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@@H]1c1ccc(Cl)cc1 9361219 FCRLCZIVFMGQAD-FQEVSTJZSA-N 450.922 3.920 0 40 JHAB COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccccc3)c3ccccc3S2(=O)=O)cc1OC 9416681 ZDHZXBHNNSDUQY-QHCPKHFHSA-N 480.542 3.594 0 40 JHAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12 9427428 BJKPZNHINNHHJE-UHFFFAOYSA-N 451.957 3.531 0 40 JHAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9513061 DFWFLGLMWSVARX-UHFFFAOYSA-N 482.631 3.963 0 40 JHAB CCCCn1nc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c2ccccc2c1=O 9642560 BVHUIFSIKRWNND-UHFFFAOYSA-N 463.563 3.895 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 9664562 AXPURWAGHRUTIN-NRFANRHFSA-N 458.580 3.980 0 40 JHAB Cc1c(Cl)ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12 9708005 ASBXTOJIETWQAL-UHFFFAOYSA-N 452.001 3.870 0 40 JHAB O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(Br)cc1 9828710 PBWPIZCBZNCVIP-UHFFFAOYSA-N 452.355 3.888 0 40 JHAB Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3I)co2)n1 9829237 JLZLBFRATXZHIF-UHFFFAOYSA-N 480.283 3.854 0 40 JHAB O=C(Nc1ccccc1)c1ccccc1NCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9835971 BFZAQDVSINGKEY-NRFANRHFSA-N 469.607 3.699 0 40 JHAB C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1 9846817 VUCQQBPRQUFQIX-CVEARBPZSA-N 473.576 3.958 0 40 JHAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9863230 JKGQVAGGXYDGTK-AEFFLSMTSA-N 472.958 3.569 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9866732 POAPSJVOSVQNKM-SSOJOUAXSA-N 462.575 3.860 0 40 JHAB COc1cc(NC(=O)[C@H](C)Sc2nnc(CN3CCCC3)n2-c2ccccc2)cc(OC)c1 9873929 ZYWGTNQSGCVQLV-KRWDZBQOSA-N 467.595 4.000 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 9952539 VJJIYISJLMYZQW-HRAATJIYSA-N 480.590 3.609 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1 9985898 TWCSKHPWXRZGAK-UHFFFAOYSA-N 457.596 3.729 0 40 JHAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1 10250148 BLLBWELDBBZSSH-OAQYLSRUSA-N 480.590 3.979 0 40 JHAB COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c(OC)c1 10449495 BYRDIZPUGLTKRT-UHFFFAOYSA-N 466.559 3.879 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C)c3)c2)cc1 10638416 PYAGXUYQNRTHEP-KRWDZBQOSA-N 468.531 3.988 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1cccc(Cl)c1 11757752 KEYGYTIPWIKJPU-UHFFFAOYSA-N 464.012 3.870 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)Sc2ccc(C(F)(F)F)cn2)cc1S(=O)(=O)N1CCOCC1 12609505 AKFQZTNUIBFRAD-AWEZNQCLSA-N 489.541 3.549 0 40 JHAB COc1ccc2nc(NC(=O)CN3CCC(NC(=O)Nc4ccc(F)cc4)CC3)sc2c1 12644558 VFVBVWNERXGYGY-UHFFFAOYSA-N 457.531 3.669 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cc(C)c(Cl)cc1C(C)C 12697192 OOICMMBNGPOSPM-UHFFFAOYSA-N 497.013 3.819 0 40 JHAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(CN2CCCC2=O)n1-c1ccccn1 12745643 QAHNGIKECYEZGJ-UHFFFAOYSA-N 477.546 4.000 0 40 JHAB CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2Cl)cc1 12774777 PWJCCNSQJYMMAF-UHFFFAOYSA-N 457.939 3.777 0 40 JHAB C[C@@H](C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)N1C(=O)[C@H]2CCCC[C@H]2C1=O 12904123 FETMBKOOIVBJQX-DZFGPLHGSA-N 460.530 3.557 0 40 JHAB COc1ccccc1[C@@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 13505510 XAYYWDLUTGXDNP-SANMLTNESA-N 472.568 3.975 0 40 JHAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)OCCO3 14211486 GAKVZKZBYWYYJJ-INIZCTEOSA-N 468.575 3.920 0 40 JHAB Cc1ccc(CN(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 15224585 HQZNWKSUVZCCDG-UHFFFAOYSA-N 477.630 3.530 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(OC)c4)cc3)nc2s1 15772400 DVLGPLFCQBBOQX-UHFFFAOYSA-N 478.530 3.721 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1 16267405 WDGLBGOMXDXQHY-UHFFFAOYSA-N 483.556 3.600 0 40 JHAB Cc1cc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2)no1 16745205 DFBCZWFUNDVTLT-JOCHJYFZSA-N 483.546 3.694 0 40 JHAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 18046920 MHBFKRQDWBGYLT-IBGZPJMESA-N 498.605 3.515 0 40 JHAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C 19852464 HLAUGEKIPWPUBN-UHFFFAOYSA-N 482.448 3.747 0 40 JHAB CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005311 DWLAYRQMLNMHDK-JOCHJYFZSA-N 468.575 3.795 0 40 JHAB CN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1 21319348 BRSPYNVOTBSHNC-FQEVSTJZSA-N 457.456 3.610 0 40 JHAB O=C(c1cc(-c2ccccc2)on1)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 21785960 OCECZQSFTJAQGO-GOSISDBHSA-N 475.364 3.934 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 22429269 YSUULSNPPWKHRJ-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)S(=O)(=O)c1ccccc1 22429676 KECLTHQZYKTZFU-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB Cc1cc(C(=O)CSc2nnc(SCC(N)=O)s2)c(C)n1Cc1ccc(F)cc1 24960883 AVKUVBQMPCETDW-UHFFFAOYSA-N 450.586 3.696 0 40 JHAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(CN4C[C@@H](C)O[C@H](C)C4)cc3)n2)o1 28893058 GKQGUXQQOFXHAV-HZPDHXFCSA-N 468.579 3.901 0 40 JHAB COc1ccc(C)cc1CN1CCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)CC1 29049539 GADNJMGNNSNQKW-NRFANRHFSA-N 459.999 3.804 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@H]1c1nnc2ccccn12 31500207 DYZJCUVYCIBSER-NRFANRHFSA-N 479.537 3.955 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C(N)=O)C1 32126541 PTKPGJXEGBKFRY-LBPRGKRZSA-N 459.593 3.854 0 40 JHAB COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 32581152 SFWJTOJUAHKFRC-UHFFFAOYSA-N 458.565 3.577 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1Cl 33326450 DEROUTDCEJHLDH-SFHVURJKSA-N 472.009 3.904 0 40 JHAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN(C)Cc2ccccc2N2CCCCC2)CC1 35388167 WRXRYYRENACDHY-UHFFFAOYSA-N 491.680 3.508 0 40 JHAB CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1 36741071 ZFVRYNYOPQZKDG-UHFFFAOYSA-N 464.488 3.861 0 40 JHAB in-vivo Cc1c(C(=O)OCc2nnc(C(=O)NCc3ccc(F)cc3)s2)cnn1-c1ccc(F)cc1 40072526 XQVAGPFJCMWRDI-UHFFFAOYSA-N 469.473 3.597 0 40 JHAB COc1ccccc1-n1c(-c2cccs2)nn(CN2CCCC[C@H]2CNS(C)(=O)=O)c1=S 40149136 CNNHTWGIIOLMRW-INIZCTEOSA-N 493.680 3.502 0 40 JHAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccc(Cl)cc1 40396191 CSETWFPMXOWZEO-UHFFFAOYSA-N 495.326 3.943 0 40 JHAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(OC)cc1 46027631 NYPLDMXSNCGCOM-UHFFFAOYSA-N 453.564 3.698 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1)CC3 57061282 UXXXRMIABITIAQ-UHFFFAOYSA-N 452.986 3.845 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641622 WGZANEVIAPSVQT-VWLOTQADSA-N 490.608 3.940 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(OC)cc3)n(Cc3cccc(OC)c3)c(=O)c21 64817425 FPTFGVNMQRQOPK-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)Nc4cccnc4)cc32)n1 96156402 WQRSEEYZMYTPBH-FQEVSTJZSA-N 453.506 3.694 0 40 JHAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cc3cccc4c3n(c2=O)CCC4)CCO1 96231840 XFIFQKKRRLBTIN-IERDGZPVSA-N 480.590 3.755 0 40 JHAB CS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccc(Cl)cc1Cl 96521034 WVSJMGAONVSNSM-IUCAKERBSA-N 473.941 3.555 0 40 JHAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)n(CC)c12 100820346 WQEVZDKDKJHSLZ-FCQUAONHSA-N 461.609 3.893 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102020881 RMSUTDYQGSVRKW-FGTMMUONSA-N 466.456 3.553 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)c(OC)c1 102899788 SMFFUWKQTPBCBL-HOFKKMOUSA-N 488.496 3.802 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 108958890 DKEVRDXCRKBKLX-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(C)cc3)cc2)cc1OC 113936367 BKJQECPPGLRCNE-UHFFFAOYSA-N 454.548 3.767 0 40 JHAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c2ccccc2O1 222551393 SQIZHMMRCFBVIJ-NRFANRHFSA-N 488.606 3.529 0 40 JHAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1C 222637074 UXVIQLMOMDJVCN-UHFFFAOYSA-N 452.576 3.866 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1OC 222886082 WKKBCRKDXUTUEQ-IBGZPJMESA-N 474.573 3.734 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCc2ccncc2)cc1 222956579 UMKBKIXXXIMBOR-SFHVURJKSA-N 467.953 3.856 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223103207 VFAUVLHTKWIOAX-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223600768 RPHXTLQNMJUFFD-JOCHJYFZSA-N 494.057 3.684 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCC4)c3)CC2)cc1 224627452 FNXWVIPGAJWYRM-UHFFFAOYSA-N 487.691 3.721 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1 224691704 PBCQKFUJQNKDRQ-UHFFFAOYSA-N 453.564 3.866 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225013634 ZKULGROBCRFTJZ-XMMPIXPASA-N 485.650 3.709 0 40 JHAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1 225491481 PLMRNIXUDUCXFW-HXUWFJFHSA-N 464.559 3.511 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 226402416 MCFFBWZHIIAVDV-HMDZOYOFSA-N 472.541 3.964 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)C3CCN(C4CCN(C)CC4)CC3)n2)nc1 257227581 FPZGMHOWOJIQBN-VWLOTQADSA-N 490.652 3.507 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCN(C)[C@H](c3ccc(C(F)(F)F)cc3)C2)c1 257255560 KHYQRKXTWDPGGC-NRFANRHFSA-N 464.488 3.600 0 40 JHAB CC(C)n1nccc1NC(=O)CN1CCCC[C@@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 257291822 QITRMHLQKXCWCX-HSZRJFAPSA-N 469.605 3.877 0 40 JHAB CC1(C)NC(=O)N(CC(=O)N2CCC[C@@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)C1=O 257307174 SXMQZPZANFMHQY-LJQANCHMSA-N 474.483 3.685 0 40 JHAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260913028 ZQHVPGJTQYOMDM-UWJYYQICSA-N 460.571 3.953 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260979992 AVTLVUDFDGTUNL-PMACEKPBSA-N 491.629 3.558 0 40 JHAB COc1ccc(-n2nccc2-c2nc(C(=O)NCc3ccc(F)c(F)c3)c3cnccn23)cc1 306136620 PYQQRHUCNOVVAR-UHFFFAOYSA-N 460.444 3.799 0 40 JHAB Cc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408629930 KPYNRMYUBCELRX-UHFFFAOYSA-N 460.987 3.555 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408669783 RZEONAOILWYBPR-YZFXMJSPSA-N 472.541 3.797 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1 408674397 ZIMLOSNFSDXWCN-YMWNQBDRSA-N 470.525 3.519 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(C)cc1 408822932 CVROAEAPHFCTMJ-DLBLZJNESA-N 476.598 3.894 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(C(F)(F)F)c1 409025238 SEMIOFKLGKLJKZ-UHFFFAOYSA-N 464.849 3.535 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)cc1 409058709 KLESCTVZRUBAAW-IZZNHLLZSA-O 455.582 3.857 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)O 409101057 PDIVYBLRKFPRCC-LZYBPNLTSA-N 493.285 3.543 0 40 JHAB COc1ccc(OC)c(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1 409255633 ZFYWIILJAWZPED-UHFFFAOYSA-N 454.548 3.754 0 40 JHAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1ccc(F)cc1 409376571 ZPHFNIVEYYUTEZ-INIZCTEOSA-N 461.291 3.742 0 40 JHAB COc1cc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2oc(C)cc(=O)c2O)ccc1O 524730873 AIOAFUNEBLTVRT-IBGZPJMESA-N 462.502 3.730 0 40 JHAB biogenic c1ccc2c(CCNC3(c4nnnn4-c4ccc(N5CCOCC5)cc4)CCCCC3)c[nH]c2c1 575443703 ISLAUNAEBFVFJJ-UHFFFAOYSA-N 471.609 3.972 0 40 JHAB CC(C)(C)c1ccc(C(=O)Nc2nc([C@H]3CCCN3CC(=O)N3CCOCC3)cs2)cc1 585268780 JYBRZNZHVRBCLD-HXUWFJFHSA-N 456.612 3.689 0 40 JHAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)C1CCCC1 1775964125 STYWCJQFVJLSRW-INIZCTEOSA-N 452.433 3.638 0 40 JHAB biogenic,in-vitro COc1cc2cc(CN(Cc3ccccc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 895080 RUZHIUBSYDGUMD-HXUWFJFHSA-N 467.591 3.601 0 40 JHAB CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1258131 FLMXILQEYWZKLE-KRWDZBQOSA-N 498.630 3.907 0 40 JHAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc1 2149427 BJQLBWAXIBWNSS-DHLKQENFSA-N 459.546 3.686 0 40 JHAB biogenic COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1 3436109 SFWDIOZPRZRNQF-UHFFFAOYSA-N 468.959 3.529 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1 3447428 ULUQKUXRVYJEOQ-AZUAARDMSA-N 485.540 3.940 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 3487084 VLBRXNNOSPTVNL-UHFFFAOYSA-N 472.950 3.885 0 40 JHAB CC1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1 6148982 NJFKIQZNHOCDOZ-JOCHJYFZSA-N 450.543 3.570 0 40 JHAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 8442182 AHWAOZIYSXNMCB-UHFFFAOYSA-N 464.576 3.851 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccc(C)c(C)c4o3)cc2)n1 8606758 OTOPLUOLDAJFLT-UHFFFAOYSA-N 478.530 3.870 0 40 JHAB CC(C)(C)c1nnc2sc(SCC(=O)N(Cc3ccccc3)Cc3ccco3)nn2c1=O 8749046 VVXUEROLPVGLCG-UHFFFAOYSA-N 469.592 3.758 0 40 JHAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 8770230 TVGDXNGODRLIDP-UHFFFAOYSA-N 462.535 3.533 0 40 JHAB COc1ccc(C(=O)[C@H]2C(c3ccc(OC)cc3OC)=NO[C@]23C(=O)Nc2ccccc23)cc1 9130184 YWQAVJLMICMEFM-GJZUVCINSA-N 458.470 3.793 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1 9261702 IKKRQJDZMPKVDS-UHFFFAOYSA-N 460.943 3.955 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9283882 VKXQWICDRGYMHQ-GOSISDBHSA-N 464.543 3.646 0 40 JHAB COC(=O)c1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9293400 RKNHEBBBRCJPIE-DNQXCXABSA-N 451.486 3.981 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 9352278 NLYRWALWAKQRDN-HNNXBMFYSA-N 472.544 3.936 0 40 JHAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9380909 FATVDJBVQIZQTA-DEOSSOPVSA-N 499.614 3.915 0 40 JHAB COc1ccc(-n2c(=O)c(CCC(=O)N(C)C[C@H]3COc4ccccc4O3)nc3ccccc32)cc1 9463992 DPNSDOCGXZMBPZ-NRFANRHFSA-N 485.540 3.625 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)CC2)c(F)c1 9470791 JQUFZYLLBKKSAM-UHFFFAOYSA-N 493.608 3.986 0 40 JHAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1 9519854 YKCHJJOMOYXSKK-UHFFFAOYSA-N 467.591 3.621 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c(Br)c(OC)c1OC 9559796 QZEHZSKOPBSZSB-SNVBAGLBSA-N 482.327 3.975 0 40 JHAB CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccsc2C(=O)OC)cc1 9645952 OFZDQFKJFRZUCT-UHFFFAOYSA-N 458.561 3.931 0 40 JHAB COc1ccccc1-n1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 9666160 DLVYHVRRAPGSES-MRXNPFEDSA-N 489.553 3.920 0 40 JHAB C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1 9683284 BMDLNGATMRJOML-DOMZBBRYSA-N 467.956 3.909 0 40 JHAB Cc1nc2cc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2n1-c1ccccc1 9799161 YZVTVJWTOKTUCN-UHFFFAOYSA-N 474.586 3.622 0 40 JHAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccccc1OC 9804849 KTLHPMKAIICAPB-UHFFFAOYSA-N 478.505 3.968 0 40 JHAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9846830 OCBQUOSWKHJNOB-QVKFZJNVSA-N 492.022 3.698 0 40 JHAB CCCCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)ccc32)cc1 9925764 LONQFAUCNYPYSE-RUZDIDTESA-N 480.590 3.876 0 40 JHAB COc1cc(C(=O)N[C@@H](c2ccc3c(c2)CCC3)c2cccs2)cc(OC)c1OCC(N)=O 9986413 TWKXFHROMPHCBN-QHCPKHFHSA-N 466.559 3.638 0 40 JHAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c(OC)c1 10056173 UGHURQLSSOCYQY-QHCPKHFHSA-N 469.557 3.531 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(C)c(OCC)c(C)c3)ccc21 11612428 VWVUZNKZEPGPPI-UHFFFAOYSA-N 466.625 3.995 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(Cl)cc1Br)n2CC 12531087 HRZIPLHSVUJWML-UHFFFAOYSA-N 455.740 3.701 0 40 JHAB CCCc1cc(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)[nH]n1 12560350 NTNDDIHEAATCHD-IBGZPJMESA-N 482.562 3.976 0 40 JHAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1 12845966 KIQUASYBWGXYNS-UHFFFAOYSA-N 460.939 3.551 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2ccc3c(c2)OCCO3)ccc1C 13138793 XLONLDVFBQXIKJ-MRXNPFEDSA-N 464.609 3.916 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(c3ccccc3F)CC2)cc1 13505015 YMNGAZQEEVFHEE-RUZDIDTESA-N 476.531 3.920 0 40 JHAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506852 KXUHSJAYYWROCV-SANMLTNESA-N 489.572 3.847 0 40 JHAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccncc1)NC(=O)c1ccccc1Cl 13575803 DXZMHTRTUFKLCM-UNOMPAQXSA-N 451.866 3.851 0 40 JHAB CC[C@H](C(=O)Nc1ccc(Cl)c(C(=O)OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716679 CEEVAVQIUVREKV-LJQANCHMSA-N 452.960 3.927 0 40 JHAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 15470334 POLNGNIYCQAQMO-UHFFFAOYSA-N 467.403 3.615 0 40 JHAB C[C@H]1NC(=S)N(c2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)C1=O 15569531 HMHPPCLPACRRNZ-CQSZACIVSA-N 479.027 3.741 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 17070142 KSQLWOVJBWGEAG-UHFFFAOYSA-N 467.922 3.636 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1C 17187570 PECFHPCOBISCEV-UHFFFAOYSA-N 474.586 3.789 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 21094318 VGQHQLHLUVXKTJ-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB CCc1nn2c(=O)cc(COC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)nc2s1 21621298 IYOSRWQSIKLMJI-IBGZPJMESA-N 461.499 3.525 0 40 JHAB CCN1C(SCC(=O)Nc2cc(Cl)c(OC)cc2OC)=NS(=O)(=O)c2ccccc21 21657809 JQYHAGWQMILDSZ-UHFFFAOYSA-N 469.972 3.614 0 40 JHAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccc(F)cc3)c12 21866482 BUBQYKAMWMIHPA-UHFFFAOYSA-N 478.549 3.837 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)c(C)c1 22246519 HWLNVWVBASKEDV-SANMLTNESA-N 491.657 3.850 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2OC)cc1C 22268468 JJMIKLBMDSCKAW-QHCPKHFHSA-N 498.601 3.939 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3ccccn3)c2)cc1Br 22928750 XNALLRFBXHFNLN-UHFFFAOYSA-N 490.379 3.626 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C 23481983 PPEKHLKJEBWSCA-NRFANRHFSA-N 474.399 3.917 0 40 JHAB Cc1ccc(-c2csc3nc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)[nH]c(=O)c23)s1 23982614 MMOWHSGREIXYJF-UHFFFAOYSA-N 486.644 3.528 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 24865110 BCAPVZDCNMPSIQ-UHFFFAOYSA-N 499.677 3.931 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccccc2OC(F)(F)F)cc1 24993637 ZPXGAJVOHLZBKB-UHFFFAOYSA-N 486.512 3.847 0 40 JHAB COc1cc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccccc2)cc(OC)c1OC 27017653 JGNQXPUCTXFFEN-FQEVSTJZSA-N 475.501 3.709 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(C)c1 27530825 KLAOISGIAVKNMD-UHFFFAOYSA-N 470.422 3.864 0 40 JHAB C[C@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 28367728 FLKOOOZWFKGCQA-INIZCTEOSA-N 459.568 3.808 0 40 JHAB CCOc1nc2sc3c(c2c(=O)n1CCN1CCN(C(=O)Nc2ccccc2C)CC1)CCCC3 28558377 YIWAUINUOZNRQV-UHFFFAOYSA-N 495.649 3.894 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4n3C(F)F)CC2)cc1 31444892 VWTRFOZTTNMTGG-OAHLLOKOSA-N 462.522 3.702 0 40 JHAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC(CN4CCOCC4)CC3)cc12 32935333 WLDHYXDBNKCRCG-UHFFFAOYSA-N 456.587 3.778 0 40 JHAB COc1ccccc1N1CCN(c2ccnc(SCC(=O)Nc3ccc(F)cc3F)n2)CC1 33309902 VDQYKOSFWIKNTB-UHFFFAOYSA-N 471.533 3.821 0 40 JHAB CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 34860810 SSYPJHFKEPBNCT-UHFFFAOYSA-N 458.580 3.530 0 40 JHAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 35361320 LVZNVGXDIBZHPV-XIHBTVCLSA-N 496.648 3.850 0 40 JHAB biogenic COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@]32C(=O)N(C)c3ccc(F)cc32)cc1 36359493 OLQCDWWPICYUIA-QHCPKHFHSA-N 452.463 3.866 0 40 JHAB Cc1cccc(OCC(=O)NCCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1 39478186 FKSNSSDDFUFXBB-LDADJPATSA-N 475.364 3.989 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1nc(N2CCCCC2)ncc1Cl 40135713 MGJDJELZKQDXSZ-UHFFFAOYSA-N 480.794 3.902 0 40 JHAB CCS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1OC 40157543 XPBBMTKYSKWNGK-UHFFFAOYSA-N 458.515 3.523 0 40 JHAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCc2ccc3c(c2)OCO3)cc1 48991171 DYONMYXDKYQKGL-UHFFFAOYSA-N 474.560 3.631 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3[nH]ncc3c2=O)cc1Cl 51316559 XGNPFVVXGYKLIA-UHFFFAOYSA-N 455.927 3.810 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1)C2=O 58438858 YZJVTLGWIUZMDV-MHVXWQKQSA-N 455.505 3.866 0 40 JHAB COc1ccc(C(=O)N2CCN(C)C[C@H]2c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1 62279574 ONASUABPWMRBKL-QHCPKHFHSA-N 479.602 3.933 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)cc1 67323179 RIUHOMRSQQEKMM-UHFFFAOYSA-N 476.320 3.961 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(C(=O)Nc3nccs3)cc1)CC(O)=N2 72406037 MCMOHEVNFIWISZ-CQSZACIVSA-N 471.506 3.679 0 40 JHAB O=C(Nc1ccccc1)C1CCN(C(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)CC1 96124656 MSBWPBMDNJXXGZ-PTGBLXJZSA-N 468.517 3.809 0 40 JHAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)(C3)C2 101793721 SOGFTFARKFGQEH-UFINEARASA-N 454.567 3.872 0 40 JHAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(C)CC1 107045017 CCUHTPCDALQJLG-FUMNGEBKSA-N 487.645 3.860 0 40 JHAB O=C(O)CCC(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 113481718 YNWCKZDDDXLCFW-INIZCTEOSA-N 466.437 3.933 0 40 JHAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O 214461070 ZZCJAHGHZIFPSH-CXUHLZMHSA-N 491.319 3.588 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218216835 NYGLKNUWDMPYNP-LVCYWYKZSA-N 481.412 3.611 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1OC 222492865 JGBZIKUMFLCILR-JOCHJYFZSA-N 450.510 3.599 0 40 JHAB C[C@H](C(=O)NCCOCc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780911 NBHYVBIZBWQFKC-HXUWFJFHSA-N 468.575 3.966 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(Br)c(Cl)c1 223851332 HNTWJLWHFPRLDY-UHFFFAOYSA-N 475.792 3.933 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224230621 OHJNZVIOJFRBFN-VWLOTQADSA-N 499.677 3.790 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(C)c1)S(C)(=O)=O 224690546 BFYBAQKQOIXLHL-DEOSSOPVSA-N 457.640 3.842 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224755162 FIKQNISVQMTOON-LJQANCHMSA-N 494.057 3.666 0 40 JHAB CCOc1ccc(CNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 224816937 DFQQFYHYFIITIJ-UHFFFAOYSA-N 460.596 3.518 0 40 JHAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C 225392778 TYHMPNRAGYJBOY-DHIUTWEWSA-N 499.662 3.695 0 40 JHAB COc1ccc(-c2nnc(NC(=O)COc3ccc(I)cc3)s2)cc1 225883329 VRFZMKSTQBDFII-UHFFFAOYSA-N 467.288 3.836 0 40 JHAB CN(C(=O)CC1(O)CCCCC1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257209570 BQWYISPAWVTERH-CTYGKYNXSA-N 459.627 3.528 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(Cl)c2)cc1 408589422 FOHNXMJMXZTFHD-UHFFFAOYSA-N 454.976 3.759 0 40 JHAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cccc(OC)c21 408606449 MBRQDQDPJVWTOH-UHFFFAOYSA-N 463.321 3.805 0 40 JHAB CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 408614253 AEBCXEYIGJGJBZ-MRXNPFEDSA-N 477.483 3.848 0 40 JHAB Cc1cccc(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 408663011 NGZNVHSZEFWUCU-KLCOADPKSA-N 472.541 3.797 0 40 JHAB CN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409059622 REBLCIGUYHXKBV-XZOQPEGZSA-O 465.936 3.561 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1O[C@H](C)CC 409148823 SHJYNKVYCONOJG-CRRKTRLDSA-N 482.986 3.811 0 40 JHAB Cc1ncsc1C(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643571961 UPWMXRINPQHHMR-UHFFFAOYSA-N 457.596 3.683 0 40 JHAB CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(OC)c(OC)cc2OC)cc1 845571 FXSHFQFTOPNVDF-OAQYLSRUSA-N 457.552 3.543 0 40 JHAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3n2)c1 883763 KCBIUCOOGUNEEO-UHFFFAOYSA-N 458.444 3.738 0 40 JHAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4Cl)C3)n2)cc1OC 1362917 CRFZGZZHAXIUPC-OAHLLOKOSA-N 463.943 3.976 0 40 JHAB Cc1nc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)sc1C(=O)OCC(C)C 1907402 HGVIWKDIJIMHSF-UHFFFAOYSA-N 460.581 3.553 0 40 JHAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccccc2Cl)n1C 3451293 UVPSERLTBAVDKA-UHFFFAOYSA-N 452.945 3.645 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)C2=O 3457441 QROCBKQEEJPCIW-ZDPBTNRZSA-N 462.550 3.617 0 40 JHAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)NC1CCCCC1 8595737 WQQXUZRAEVSPCT-XMMPIXPASA-N 453.539 3.554 0 40 JHAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C3CCCCC3)n(C)n2)cc1OC 8635506 PRMYXQIDDZRQTF-NNWRFLSQSA-N 466.626 3.979 0 40 JHAB biogenic,in-vitro COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1 8828644 TUQNAIYCIZUNPP-SANMLTNESA-N 489.572 3.847 0 40 JHAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 8927319 XEXYFTNKSALKRR-INIZCTEOSA-N 497.887 3.940 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1 8935727 OQDXYPPGRCWKTK-UHFFFAOYSA-N 476.598 3.944 0 40 JHAB O=C(NCc1ccco1)c1c(NC(=O)c2nn(-c3ccccc3)ccc2=O)sc2c1CCC2 8994497 WLXFXPXYCYSDHM-UHFFFAOYSA-N 460.515 3.558 0 40 JHAB O=C1CN(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c2ccccc2N1 9057884 BZHFMEBGURBXQP-UHFFFAOYSA-N 469.954 3.923 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc(Br)cc4)CC3)CC2=O)cc1 9191030 JMDYNCJOUIVGSZ-GOSISDBHSA-N 484.394 3.988 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9223334 UCWXKJTWKZXWLT-IZZDOVSWSA-N 496.614 3.834 0 40 JHAB C[C@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)C[C@@H](C)O1 9350814 GALVSJAETWCIGC-KDURUIRLSA-N 476.639 3.800 0 40 JHAB COc1ccc(/C=C/C(=O)N(Cc2ccco2)Cc2cccs2)cc1S(=O)(=O)N(C)C 9465135 OBGQVAVBOJSSQT-PKNBQFBNSA-N 460.577 3.842 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(Br)c2)c1 9510121 GDZJGQKNJDTEJZ-UHFFFAOYSA-N 496.427 3.569 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2-n2cccc2)cc1 9737836 UDAJMHNYTQCKKA-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)o1 9778315 PHSDVOPGGLENSW-DOTOQJQBSA-N 491.566 3.661 0 40 JHAB O=C(c1cc(Br)ccc1Cl)N1CCC(NS(=O)(=O)c2cccs2)CC1 9853647 TZBCGAKFCDBTKJ-UHFFFAOYSA-N 463.806 3.747 0 40 JHAB NC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c2ccccc2O1 10684478 PLPLDXOACNQHPN-SFHVURJKSA-N 475.284 3.690 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1 11002124 KVOJIZSITMDCRF-UHFFFAOYSA-N 474.583 3.519 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)C(C)C)cc1 11867499 LGKWQNBJJNOKQP-QFIPXVFZSA-N 469.559 3.807 0 40 JHAB biogenic CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCO2 12490267 JPEYBFOJGQVTMY-QHCPKHFHSA-N 493.585 3.896 0 40 JHAB CCn1c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c2ccccc21 12604974 FUFNUTRXCJWUCV-UHFFFAOYSA-N 484.965 3.916 0 40 JHAB CCOC(=O)c1c(NC(=O)CSc2nccn2-c2cccc(OC)c2)oc(C)c1C(C)=O 12627669 NNSVCJOHXRMHKC-UHFFFAOYSA-N 457.508 3.892 0 40 JHAB COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]31)CC2 12659817 KVFNXTACKHFLKO-RQMZEXTKSA-N 455.595 3.908 0 40 JHAB biogenic O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 12691267 KKWNSGFNYKNAPH-UHFFFAOYSA-N 484.600 3.948 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(CN3CCC[C@H](C)C3)cs2)ccc1C 12765702 DOYQQDZPNLLBCO-INIZCTEOSA-N 464.657 3.966 0 40 JHAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)C1=O 12794714 JQHNWUJRQQVALJ-RUZDIDTESA-N 497.020 3.666 0 40 JHAB NS(=O)(=O)c1cc(C(=O)NCc2ccccc2CN2CCCCC2)c(Cl)cc1Cl 12887882 GFJVIIYCNHAWLB-UHFFFAOYSA-N 456.395 3.557 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1 12920102 WHNITCIZOGLCJH-NRFANRHFSA-N 491.573 3.540 0 40 JHAB O=C(Nc1ccc(-c2nnco2)cc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12922186 OVNQEFOXLQITIU-UHFFFAOYSA-N 480.468 3.795 0 40 JHAB COc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1 13163760 ZSRIPKZSEPNACV-UHFFFAOYSA-N 459.852 3.885 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1C 13501285 LZVNXDBYRHZJBT-UHFFFAOYSA-N 462.525 3.906 0 40 JHAB COc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506064 NZYLDURUTPCSMI-DEOSSOPVSA-N 495.601 3.908 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508892 PVZVRYOKDJLHAO-HHHXNRCGSA-N 485.588 3.894 0 40 JHAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)c(OC)c1OC 13567470 LSTBJRAMDHEKGX-MRXNPFEDSA-N 467.547 3.573 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(I)cc1C)N(c1ccccc1)S(C)(=O)=O 13711444 HMAJYOQLKHXOCP-KRWDZBQOSA-N 472.348 3.783 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1 17041405 UAPVBYWACNNQCN-UHFFFAOYSA-N 466.607 3.656 0 40 JHAB CSc1nc2nc(C)c(CC(=O)Nc3ccnn3Cc3ccc(Br)cc3)c(C)n2n1 18090500 LORPSSNGQDNMBG-UHFFFAOYSA-N 486.399 3.652 0 40 JHAB COc1ccccc1OCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 19019227 GITWFHFVSNECDW-UHFFFAOYSA-N 499.976 3.987 0 40 JHAB O=C(c1cccnc1)N1CCc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 19819316 GLMHCQJNELLUNP-UHFFFAOYSA-N 458.337 3.848 0 40 JHAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 19823587 IIILPUNBSAWPIP-OAQYLSRUSA-N 478.662 3.915 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCN(c3ccccc3F)CC2)cc1 19856925 XENHYHGTRKJGRQ-UHFFFAOYSA-N 467.566 3.922 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 20021278 AUPLORUNVUYURW-SFHVURJKSA-N 476.595 3.525 0 40 JHAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(OC)cc1 20042731 HPLJEUWQYHXWSB-XUZZJYLKSA-N 466.559 3.919 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20488048 SSSVVKJEBNQEFF-GOSISDBHSA-N 484.574 3.785 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 20493069 VZBAVKYGKSHWGU-UHFFFAOYSA-N 467.378 3.570 0 40 JHAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCc1csc(-c2ccccc2Cl)n1 21281992 GSOMQGMVBWWTPC-UHFFFAOYSA-N 494.978 3.647 0 40 JHAB CN(C(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O)[C@@]1(c2ccccc2Cl)CCCCC1=O 21735219 VOWJWWJCDQRZHX-JOCHJYFZSA-N 498.885 3.561 0 40 JHAB O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)CN2CCN(c3ccccn3)CC2)cc1 22608845 UJUJILUOONPSPU-JOCHJYFZSA-N 451.954 3.528 0 40 JHAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)NCc1ccc2c(c1)OCO2 22714934 MAIYXCHUOVCJOC-UHFFFAOYSA-N 496.567 3.985 0 40 JHAB CN(C)CCN1CCN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)CC1 22810771 RBYLVAWWSPLLPO-UHFFFAOYSA-N 452.002 3.571 0 40 JHAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 22912562 ZNQKWUBYGGMXEO-RMKNXTFCSA-N 498.583 3.937 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c1 22978621 FCDMCOFJSCKOIS-NRFANRHFSA-N 488.544 3.928 0 40 JHAB CC(=O)Nc1nc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cs1 23609665 BTJJGOXSHSPMBM-GOSISDBHSA-N 468.560 3.729 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccc(C)o3)N3CCOCC3)cc2)c1 23957154 XRLQMAMOZJDFFF-QHCPKHFHSA-N 497.617 3.809 0 40 JHAB Cc1[nH]c2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cccc2c1C 24751644 RFGTUVNPGZGHAH-UHFFFAOYSA-N 465.497 3.950 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1ccc(=O)n(CCOc2ccccc2)n1 25316691 HWNCLVHDLNPMMM-UHFFFAOYSA-N 469.423 3.779 0 40 JHAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1C 26942155 RGOCJXMGQSVLNO-UHFFFAOYSA-N 483.590 3.735 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCOc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1 32745120 BOPUXFAEFLABSQ-OAQYLSRUSA-N 498.532 3.732 0 40 JHAB CC[C@@H](C)n1c(SCC(=O)NCC(=O)Nc2cc(C)ccc2OC)nc2ccccc2c1=O 32947021 AOFLGBNYLVVYLR-MRXNPFEDSA-N 468.579 3.532 0 40 JHAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 40149839 DUZNUHNKCRRCFS-SNVBAGLBSA-N 464.794 3.598 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1 44880129 UPZCDAMKWJZFLT-UHFFFAOYSA-N 456.351 3.525 0 40 JHAB COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CC=C(c2ccc(F)cc2)CC1 57608573 UGKYKPAZUPUPQW-VWLOTQADSA-N 488.567 3.796 0 40 JHAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1-n1cnnn1 58744897 NAKYOWWVZSSFKM-OAQYLSRUSA-N 460.925 3.604 0 40 JHAB Cc1oc(C(=O)N2CCCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCC1 62640137 NRVITTPLTOWEJE-OALUTQOASA-N 495.642 3.767 0 40 JHAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1 78623827 SALFVLYMZXTGQX-BVZFJXPGSA-N 498.605 3.543 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(=O)OC)cc4)[C@@H]3C2=O)cc1 101175963 OXQIDEMFQNVDET-HJOGWXRNSA-N 472.497 3.923 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 108060917 DOEBKBHWBYMBCI-UHFFFAOYSA-N 454.548 3.808 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O 138651038 TYZHAVOALNTLPU-CYBMUJFWSA-N 495.757 3.954 0 40 JHAB COc1ccc(/C=C(\C(=O)N2CCN(C/C=C/c3ccccc3)CC2)n2ccccc2=O)cc1 199404247 OPNIQNQRVCZLIC-PBVBSRFNSA-N 455.558 3.713 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 222584671 BZSMUAPDWKJDDP-UHFFFAOYSA-N 478.526 3.972 0 40 JHAB CC[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)CCCC2 223111520 OFBQJRUKKYSAEY-DEOSSOPVSA-N 456.608 3.609 0 40 JHAB CSc1ccc(S(=O)(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCOCC1 223458357 IQXIHMCZPSGMJA-GOSISDBHSA-N 462.637 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1NC(C)=O 223602877 GNLQNJAJEPLUCL-UHFFFAOYSA-N 472.567 3.822 0 40 JHAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc(OC)c(C)c1 224073505 QQFAFUIPPHMHCP-QFIPXVFZSA-N 462.587 3.952 0 40 JHAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NCC(C)C)c1 224166763 CUVGLKYPSMDPAL-FQEVSTJZSA-N 463.578 3.561 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccccc2CCc2ccccc2)cc1 224235863 PPDDITQYPLKKNH-UHFFFAOYSA-N 452.576 3.531 0 40 JHAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CSCc2ccc(Cl)cc2Cl)cc1 224262495 UHWSHQKRWNFTSS-UHFFFAOYSA-N 477.435 3.672 0 40 JHAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NCC3CCCCC3)cc2)S(C)(=O)=O)c1 224722502 MHQBBKLHOCIZHW-UHFFFAOYSA-N 460.596 3.980 0 40 JHAB Cc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 225380129 IXBHJWVKWLUVHA-UHFFFAOYSA-N 457.364 3.884 0 40 JHAB CCCC[C@]1(C(=O)OC)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644637 YFKMWPLFZUWMLH-BILGYAHESA-N 466.509 3.580 0 40 JHAB Cc1cc(C(=O)N2CCC3(CC2)C[C@H](Oc2ccccc2F)CO3)nc(N2CCCCC2)n1 257262683 LMKFWCUZRIDOOX-IBGZPJMESA-N 454.546 3.757 0 40 JHAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)nc(C)n3C)[C@H](c2ccc(OC(C)C)cc2)C1 257293180 QOLGXUDTGPBKTR-VWLOTQADSA-N 463.582 3.513 0 40 JHAB CO[C@]1(COc2ccc(C)cc2)CCCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1 257297858 RJBQDSKJRWSGNX-MUUNZHRXSA-N 482.621 3.683 0 40 JHAB COc1cccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 260769529 PENGKLWVHQVTTM-GOSISDBHSA-N 484.574 3.785 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 408527006 CYQQNNOGUGZLBX-UHFFFAOYSA-N 482.558 3.863 0 40 JHAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408641254 CCYXICKYDABVMN-KFKAGJAMSA-N 466.921 3.928 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)c(C)c2)CC1=O 408652619 DPSNKAFQFBRTHO-GIVPXCGWSA-N 488.540 3.808 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408656795 JFFOEGMOECBPLU-OAQYLSRUSA-N 480.561 3.913 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1Cl 408662735 PHCFKKLFYSTQOU-KDURUIRLSA-N 452.894 3.900 0 40 JHAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)OCO2 408705609 JWTICUGNCMOCDA-UHFFFAOYSA-N 466.559 3.800 0 40 JHAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1 409023250 ZKNMATYCWRMWCR-OEAKJJBVSA-N 485.496 3.804 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1C 409214195 WEVVSULRMVILFQ-KGENOOAVSA-N 467.547 3.515 0 40 JHAB COCCCNC(=O)c1cc(I)c(OCc2ccccc2)c(OC)c1 409378667 RIEKGOGMTSZJGQ-UHFFFAOYSA-N 455.292 3.645 0 40 JHAB O=C(Nc1cc(F)ccc1NC(=O)c1ccccn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 523983474 OVFXMXZCBAJVLO-UHFFFAOYSA-N 494.504 3.797 0 40 JHAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)ccc1OCCn1cccn1 585270039 AUIJVLIVZMSOSJ-SANMLTNESA-N 469.557 3.906 0 40 JHAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)c1 585274145 WTTHSNVNIHJFAY-SANMLTNESA-N 475.029 3.765 0 40 JHAB Cc1c(C(=O)N2CCCC[C@@H]2CNC(=O)Nc2ccccc2)nnn1-c1ccc2ncccc2c1 596072278 NAIAIKDHWPXSMX-JOCHJYFZSA-N 469.549 3.940 0 40 JHAB O=C(c1cccc(Cc2ccccc2)n1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556301 IUKPQCJZOVCRDZ-PMERELPUSA-N 499.611 3.805 0 40 JHAB CCN1CCN(Cc2ccc(OC)c(Cn3cc(Cl)cn3)c2)CCOc2ccccc2CC1=O 643568857 KPEPOHSJWANFLP-UHFFFAOYSA-N 483.012 3.879 0 40 JHAB COc1ccc(CNC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)c2)cc1 1889149096 DRHWCICKSLUDMM-FQEVSTJZSA-N 473.529 3.625 0 40 JHAB COc1ccc(S(=O)(=O)N2CCO[C@H](c3cccc(Nc4ncc(C)s4)n3)C2)cc1C 2037834722 HWIVPRCOCUNLQW-IBGZPJMESA-N 460.581 3.669 0 40 JHAB Cc1nc(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cnn(CCc3ccccc3)c2n1 646856 QVOVRVSZHFETAC-UHFFFAOYSA-N 486.561 3.712 0 40 JHAB CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)c1ccccc1 826065 FDWHMEYCIAQJQN-UHFFFAOYSA-N 475.588 3.740 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 1324966 SWBIOANHKHQOCX-UHFFFAOYSA-N 483.359 3.890 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C=C(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 1441856 IJZADDGBRBFWIF-UHFFFAOYSA-N 474.344 3.749 0 40 JHAB COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c(OC)c1 2381855 NPZKPNWHQNBBEX-UHFFFAOYSA-N 468.579 3.863 0 40 JHAB C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(Cl)cn1 2620570 UKSIHQASPAEJGA-JTQLQIEISA-N 452.319 3.903 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1 3312409 DYAZSDSAXKWITD-UHFFFAOYSA-N 468.556 3.923 0 40 JHAB CN(CC(=O)NCCc1ccc(Cl)cc1Cl)CC(=O)Nc1ccccc1Br 3491217 DFKKVBNVMYWDPG-UHFFFAOYSA-N 473.198 3.985 0 40 JHAB CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 6142035 QSWLLHDCYVQPIL-UHFFFAOYSA-N 461.565 3.592 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCCC4(CCCCC4)C3)cc2c1 6198005 UFBBNMJYGGUJDR-QHCPKHFHSA-N 464.614 3.859 0 40 JHAB COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCCCC3)c(=O)[nH]c2cc1OC 6239520 RSQZKJIPFJKQLP-JOCHJYFZSA-N 452.559 3.612 0 40 JHAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccccc1 6546444 WTXVIJUJSBHRMR-UHFFFAOYSA-N 477.546 3.670 0 40 JHAB COc1ccc(OCCN(C)C(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1 8727137 WUJOGFZOAMYSLV-UHFFFAOYSA-N 454.548 3.848 0 40 JHAB Cc1ccc(-n2c(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)nnc2N2CCCC2)cc1 8777518 FCEUPPMSXWWJTF-QGZVFWFLSA-N 465.579 3.702 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cc(OCC)c(N4CCOCC4)cc3OCC)CC2=O)cc1 8826495 FFAJXFHCOPDTOZ-IBGZPJMESA-N 497.592 3.711 0 40 JHAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2 8901710 CJUFJISJJVIRKX-BEFAXECRSA-N 484.553 3.789 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1ccc(-c2ccccc2F)o1 8965843 MWMIOVGXXIXATA-SFHVURJKSA-N 473.570 3.850 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1)N(C)C 8965962 QKXJOWQPRCJJEY-AWEZNQCLSA-N 457.531 3.531 0 40 JHAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCn3nnc4ccccc4c3=O)[C@H]2c2cccs2)cc1 9283641 CCOVHUVHRLQVHZ-XXBNENTESA-N 474.542 3.847 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NCc3ccco3)nc2c1 9440548 XYYXCLUXWDGZNX-UHFFFAOYSA-N 473.532 3.639 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9464404 GQWYFMJDYFHFIZ-KRWDZBQOSA-N 483.590 3.755 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)CNc2cc(C(F)(F)F)ccc2OCC(F)(F)F)cc1 9491469 RHVVNYSRXKLLCN-UHFFFAOYSA-N 499.433 3.947 0 40 JHAB C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2C1 9519133 GVHFWDYOSFSHEK-FQEVSTJZSA-N 479.584 3.797 0 40 JHAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9536386 HAFNMFUINUABSU-LBPRGKRZSA-N 452.492 3.710 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)o2)c1 9631714 IZEKPAHUTOCHOV-INIZCTEOSA-N 474.608 3.737 0 40 JHAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12 9707992 OSNAPDGBDYZQPC-UHFFFAOYSA-N 479.599 3.511 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccccc1 9799037 DPZKPKOADGCUKS-WMZHIEFXSA-N 450.564 3.626 0 40 JHAB O=C(c1ccccc1SC[C@@H]1CCCO1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9869812 CRCKBTNWQHFPJT-QFTJCQGQSA-N 472.632 3.716 0 40 JHAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccc(C)cc2)c1 9907877 APQXFUVXIHLNHK-UHFFFAOYSA-N 487.556 3.762 0 40 JHAB O=C(CN(c1nc2ccccc2s1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 9951681 LBCGPJRHGMIXKN-UHFFFAOYSA-N 467.528 3.859 0 40 JHAB CCc1cccc(C)c1NC(=O)CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974223 GXLJJRNJEBTNAK-UHFFFAOYSA-N 466.563 3.603 0 40 JHAB O=C(CSc1ccc(F)cc1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9985738 RYNBACGRVLMJKB-UHFFFAOYSA-N 451.541 3.519 0 40 JHAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 10745287 IWDIDSAIEMJERY-CQSZACIVSA-N 459.395 3.905 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NCCCOCc3ccccc3)nnc2N2CCCC2)cc1 11086951 CNVOMLMSFMPFMR-UHFFFAOYSA-N 465.623 3.991 0 40 JHAB COc1cc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(OC)cc1Cl 11220482 PUJBMTSIDYTVFS-UHFFFAOYSA-N 484.866 3.669 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc4ccccc34)o2)cc1OC 11726740 RVNFEKSULCABIL-UHFFFAOYSA-N 478.530 3.901 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)cc1 11913916 AKIVWNULSQAZPY-UHFFFAOYSA-N 494.960 3.963 0 40 JHAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1=O 12072149 YFHVKOJNHMYNNC-UHFFFAOYSA-N 479.968 3.577 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21 12467199 LJRCOVTZAHTXGM-HDICACEKSA-N 494.617 3.963 0 40 JHAB C[C@H](Nc1ccc(CN2CCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12606089 NVCNZXSOMVSQBM-IBGZPJMESA-N 456.612 3.506 0 40 JHAB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O 12799232 QYGCRTRHBWZUST-QHCPKHFHSA-N 481.424 3.833 0 40 JHAB Cc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 13138226 KDXGZDMHLRNPDF-UHFFFAOYSA-N 478.570 3.546 0 40 JHAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc(Cl)c(Cl)c3)C2=O)c1 13138931 SHJIZNOPUSZOFF-LAJNKCICSA-N 450.322 3.646 0 40 JHAB COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3cccc(C)c3C)CC2)cc1OC 13505080 HBAXTDWUFVJPBE-SANMLTNESA-N 488.592 3.860 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 13647260 OWDUSGVPYAWIJD-UHFFFAOYSA-N 468.575 3.648 0 40 JHAB COc1ccc(CCc2nnc3sc(-c4cc(OC)c(OC)c(OC)c4)nn23)cc1OC 13690904 HFSASZXAAUDADG-UHFFFAOYSA-N 456.524 3.681 0 40 JHAB CC(C)[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 13691912 NXEQFQHFLOHVAE-XTGAJNFRSA-N 494.526 3.515 0 40 JHAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3nnc(COc4ccc(Cl)cc4)s3)CC2=O)c1 13941721 CGIWEXXKJIOEQR-ZDUSSCGKSA-N 488.953 3.779 0 40 JHAB CCOC(=O)N1CCC(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 14201591 RXJQHVOMUKBDQY-UHFFFAOYSA-N 462.900 3.707 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 14908921 NVTIKTLXOAJHRB-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(C)=O)cc3Cl)CC2)cc1 16678244 DEKYRGRLJFDPPS-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1N/C=C1/C(=O)NC(=O)c2ccccc21 16720213 BBEFSTSMBNMLCD-CAPFRKAQSA-N 470.595 3.652 0 40 JHAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 19962181 FQQLFFCWTMLGLV-JOCHJYFZSA-N 468.513 3.967 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(F)c2)cc1 20011192 HSDORICTFSWYEG-UHFFFAOYSA-N 460.502 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccccc2)cc1 20047216 PCPHJJNXHGERPY-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(Cc2ccccc2)CC1 20064397 GGLGGDYUZMVJOR-INIZCTEOSA-N 454.958 3.753 0 40 JHAB CC1(C)Cc2c(sc(NC(=O)N3CCN(Cc4ccccc4Cl)CC3)c2C(N)=O)CO1 20622946 PUUIGCOMLXEAKO-UHFFFAOYSA-N 463.003 3.701 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 22231876 BBTZIBLAQZHQKZ-UHFFFAOYSA-N 481.574 3.937 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1 22271608 YYBAGOYNQVVIRF-QHCPKHFHSA-N 468.575 3.931 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(C)cc2)cc1OC 22278373 GQUUYAKLDTXWAY-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB O=C(CN1CCN(Cc2ccc(Br)s2)CC1)Nc1ccnn1C1CCCC1 22793476 ICCXZCCBWREWRV-UHFFFAOYSA-N 452.422 3.579 0 40 JHAB COc1ccc(-c2noc(CN3CCN(Cn4c(C(C)C)nc(C)cc4=S)CC3)n2)cc1 22934527 AWFFRXVLQNEHPE-UHFFFAOYSA-N 454.600 3.878 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)c1 23153787 DVZCUOWKVLEMAK-UHFFFAOYSA-N 451.548 3.675 0 40 JHAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 23233261 RAHBSZLMSJQJMU-UHFFFAOYSA-N 488.498 3.523 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCC(C)CC1 26118734 WYPMIGDQWVVZQK-UHFFFAOYSA-N 491.654 3.931 0 40 JHAB COc1ccccc1-c1cc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)on1 26251806 UZVOUKCLCYGPMF-UHFFFAOYSA-N 450.900 3.611 0 40 JHAB Cc1ccccc1-c1noc(CN2CCN(Cn3nc(-c4cccs4)[nH]c3=S)CC2)n1 31783983 AAPBHNXWENFSTL-UHFFFAOYSA-N 453.597 3.803 0 40 JHAB Cc1ccc(-c2noc([C@H](C)N3CCN(Cn4c(=O)oc5cc(Cl)ccc54)CC3)n2)cc1 31784315 VFEVYGSCTSIAAU-INIZCTEOSA-N 453.930 3.943 0 40 JHAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640371 NISBKMPLIDVPTG-WOJBJXKFSA-N 492.022 3.565 0 40 JHAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl 33534211 LZUWLFYUTJRWRL-UHFFFAOYSA-N 473.986 3.550 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCc1ccccc1 33739639 KIQLCCGZXXDTKY-KGENOOAVSA-N 452.532 3.933 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4OCC(=O)O)[C@H]3C2=O)c(C)c1 35375833 IVMLNIBWUHXTQG-SDHSZQHLSA-N 472.497 3.818 0 40 JHAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1ccc(F)cc1 46027681 KRBOQHPXNQXYLN-UHFFFAOYSA-N 455.555 3.506 0 40 JHAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1cccc(OC)c1 49004096 UYEUKYZUSSPMPK-UHFFFAOYSA-N 482.587 3.677 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccncc1)c1sccc12 67263409 SRDNMSHCXDPCFM-UHFFFAOYSA-N 456.940 3.832 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)N[C@H](C)c2ccccc2)c(=O)c1CCO 67301450 XFQTZBQBIUQAFT-OAHLLOKOSA-N 459.468 3.650 0 40 JHAB CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@@H]12 100178229 XBNNTUGQOATRFW-IBSUQTTCSA-N 486.399 3.984 0 40 JHAB O=C(Nc1ccc(Br)cn1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 101500064 DRFADLLQGCQGGE-GASCZTMLSA-N 452.374 3.568 0 40 JHAB CC(C)[C@@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1 103693259 YLNBMXCVZHFHGQ-XQBPLPMBSA-N 498.089 3.578 0 40 JHAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC 106764143 SKNBKNCBCOZEEW-ZHZULCJRSA-N 457.504 3.752 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 150134470 VEEVAXNAHTVTHQ-UHFFFAOYSA-N 473.595 3.553 0 40 JHAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196507 MQHYCWGFXQSEHD-FTJBHMTQSA-N 491.661 3.966 0 40 JHAB C[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223328372 UUCYHWSUBBURNY-GFCCVEGCSA-N 484.575 3.902 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224187934 SQYDRSOGMLKEKG-VWLOTQADSA-N 499.677 3.790 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224694237 NDWOYHGGGGJICE-RZUBCFFCSA-N 488.028 3.561 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224756130 OZAYVLDIWGSKTQ-OAQYLSRUSA-N 495.645 3.858 0 40 JHAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224759835 TZFBZSCDUCNFQY-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224788561 KHLSIICAAZRIJW-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc(CNC(=O)c2ccc(CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)cc2)cc1OC 224852872 QYANQZRKBIVARO-UHFFFAOYSA-N 496.585 3.803 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225146712 WDFUVEUZBBOWRM-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 225499378 FEZUMYQUGSGAMI-UHFFFAOYSA-N 474.623 3.634 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(OC(C)C)cc1 225755930 OVICUQSTKNIXDG-UHFFFAOYSA-N 474.623 3.906 0 40 JHAB C[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(F)c1)S(C)(=O)=O 225798583 TTXSNUWFLJWJGP-ZDUSSCGKSA-N 466.585 3.763 0 40 JHAB NC(=O)C[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2Cl)CC[C@@H]1Oc1ccc(Cl)cc1 257221784 DQMIOQYJRCBVPC-LRDDRELGSA-N 477.797 3.980 0 40 JHAB CN(C)c1ncc(-c2ccccc2F)c([C@H]2CCCN(C(=O)c3ccc(-n4cccn4)nc3)C2)n1 257245749 IQYHXHCGCMOWEI-IBGZPJMESA-N 471.540 3.949 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1ccccc1 257322191 WEYZCEUORUBBQM-AHWVRZQESA-N 491.632 3.734 0 40 JHAB CNC(=O)c1cccc([C@H]2CN(C(=O)C(c3ccccc3)c3ccccc3)CCN2C(C)=O)c1 257344753 ZYNZHGKOAKUBJM-RUZDIDTESA-N 455.558 3.610 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 260972072 MTCNGZGOYUFNAX-AVRDEDQJSA-N 494.057 3.828 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408642234 DTFCFUUFHAGFHV-FHQLIMNDSA-N 466.921 3.620 0 40 JHAB Cc1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408668133 UVOWAYLXVMDEEW-PKPAXUNDSA-N 494.547 3.757 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)C)CC2)cc1 408681829 ZPBIELGMPHJAGP-UHFFFAOYSA-N 475.636 3.586 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408976007 OMGFWFDGWZGTHX-FQWPPLDYSA-N 462.571 3.505 0 40 JHAB CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)C1=O 409148461 ZHBNLTFJMVRKJZ-MFOYZWKCSA-N 480.384 3.613 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409362872 SURLTCFONHSHFO-ZDUSSCGKSA-N 487.969 3.871 0 40 JHAB Cc1noc(-c2ccccc2)c1CN1CC(=O)NCCCCCOc2ccc(CC(=O)O)cc2C1 643576612 WDBHSQHENPGRSF-UHFFFAOYSA-N 477.561 3.958 0 40 JHAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)C[C@H]2CCCCO2)Cc2ccccc21 643579956 NKDJDWRZABFYJC-RUZDIDTESA-N 471.642 3.602 0 40 JHAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 1561138148 QARLTQDVFGCAFH-UHFFFAOYSA-N 452.498 3.731 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(Br)cc1 680360 XOGOKOTXQRZNAS-MUMAZLPKSA-N 489.416 3.622 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)c(C)c1 884995 OGQUMMWTLOVKPM-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5ccc(Cl)cc5)C4)nc32)c1 1334041 AIOJSFHANSNTKP-SFHVURJKSA-N 476.968 3.853 0 40 JHAB CCOC(=O)[C@@H]1CCCCN1C(=O)C1=NOC2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1 3990631 WFDULUFPKPBXOO-QFIPXVFZSA-N 483.609 3.679 0 40 JHAB CCCCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)cc1 4959674 YBRZZNAQNYKSKN-UHFFFAOYSA-N 457.581 3.739 0 40 JHAB COC(=O)[C@@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1)C(C)C 8764351 QNLKVTPTDHEDAI-BJKOFHAPSA-N 486.565 3.576 0 40 JHAB biogenic COc1ccccc1[C@H]1CN2C(=O)CN(C[C@@H](O)c3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789351 IICKFLILYGIDHP-NETJKIJISA-N 495.579 3.942 0 40 JHAB biogenic Cc1nn(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c(C)c1S(=O)(=O)N1CCCCC1 8850501 JFNXVNQZYVBLRZ-JOCHJYFZSA-N 490.626 3.781 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c2)c(=O)n(-c2ccccc2)n1C 8879415 XUULASUIISVNIO-QHCPKHFHSA-N 468.513 3.679 0 40 JHAB CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994793 VHYMBLLYCBMUBA-UHFFFAOYSA-N 452.555 3.681 0 40 JHAB CC(=O)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 9056299 GOLQEUIIOYJRIW-UHFFFAOYSA-N 498.539 3.957 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1C(=O)NC1CC1 9207454 BLBHBGPCOBABLV-UHFFFAOYSA-N 470.558 3.952 0 40 JHAB COc1ccc(NC(=O)CN2CCCSc3ccccc32)cc1S(=O)(=O)N1CCCCC1 9209342 LGOKPUYTGRYLQU-UHFFFAOYSA-N 475.636 3.811 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccc(F)cc3)C2)c1 9380901 OAVZQBGWOMLCDT-QFIPXVFZSA-N 491.541 3.876 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2cccs2)cc1 9380960 PEJAHHFSEWBZJN-HXUWFJFHSA-N 491.616 3.668 0 40 JHAB CCN(c1ccc(C)cc1C)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 9405062 RTASCISXGHBYDN-UHFFFAOYSA-N 476.580 3.640 0 40 JHAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1-c1ccnn1C(C)C 9497938 QDBVXYBJTXBGGR-ZHACJKMWSA-N 495.649 3.559 0 40 JHAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 9519074 MPZJKLSOHJDZBC-CQSZACIVSA-N 453.905 3.525 0 40 JHAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9577512 DIFNHOCOLNSAQP-SAPNQHFASA-N 478.618 3.603 0 40 JHAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2CC)cc1 9601253 AQISLPHMENGZQM-UHFFFAOYSA-N 453.568 3.666 0 40 JHAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O 9962735 SAEXSTLRWFUSFV-DEOSSOPVSA-N 497.529 3.599 0 40 JHAB O=C(CNC(=O)c1ccccc1I)OCC(=O)c1cccc2ccccc12 10022154 VCXNOZBGDVNVMV-UHFFFAOYSA-N 473.266 3.600 0 40 JHAB COc1cccc([C@H](CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)N(C)C)c1 10139196 JGESXTKDIJFLOY-NRFANRHFSA-N 467.639 3.952 0 40 JHAB COC(=O)c1sc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c(C(=O)OC)c1C 10733056 LCINUSVAWTVRTL-UHFFFAOYSA-N 482.514 3.900 0 40 JHAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)n2)cc1 12111431 MXQSDGPCLVKKKC-SFHVURJKSA-N 492.601 3.642 0 40 JHAB O=C(Nc1cccc(F)c1)c1c(F)c(F)c2c(c1F)N(Cc1cccnc1)CCS2(=O)=O 12322834 HXCXGTYYDWKHRD-UHFFFAOYSA-N 465.428 3.684 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1 12539886 QEWMVZPRUICSTA-UHFFFAOYSA-N 498.649 3.625 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCN3C(=O)COc4ccccc43)c2)c1 12541583 BSLMHWSZZPYOCL-UHFFFAOYSA-N 479.558 3.858 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H](C)c1ccccc1)n2CC 12602537 FDHFEZZOSGHINE-GOSISDBHSA-N 456.612 3.897 0 40 JHAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)CC1 12731981 XDQLGBVGWCNCGR-UHFFFAOYSA-N 468.579 3.789 0 40 JHAB CCc1cc2oc(=O)cc(CN3C(=O)N[C@@](C)(c4ccc(OC)c(OC)c4)C3=O)c2cc1Cl 13040711 UWCDTETWLXGJNK-DEOSSOPVSA-N 470.909 3.993 0 40 JHAB O=C1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c2ccccc2N1 13114712 DTUXXVOEBLLHHM-KRWDZBQOSA-N 483.981 3.855 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13150850 NTUAEFWGODYTFR-HSZRJFAPSA-N 480.565 3.845 0 40 JHAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13304712 LGFPJEZXHKNMDN-JTHBVZDNSA-N 472.566 3.820 0 40 JHAB Cc1c(C)c2c(OCC(=O)N3CCC(C(=O)NCC(C)C)CC3)cc3c(c2oc1=O)CCC(C)(C)O3 13608050 PSJOAUTXKQRGIQ-UHFFFAOYSA-N 498.620 3.903 0 40 JHAB COc1cccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 13648129 IIQSPNJZCCJNLC-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 13682652 GTGVQGDIZZTTRA-UHFFFAOYSA-N 456.495 3.815 0 40 JHAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccc(F)cc5)nn4c3=O)o2)cc1 13751546 FVBHSSYDKUISLJ-MOSHPQCFSA-N 461.474 3.942 0 40 JHAB C[C@@H]1CCC[C@H](NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H]1C 14360983 QONWCAZRKYKULT-HLIPFELVSA-N 451.658 3.680 0 40 JHAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 15143925 UOWDCSLPGMRWQD-UHFFFAOYSA-N 481.549 3.789 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(CN2CCCCC2)cc1 15357190 AGABRLXCCFDBPM-UHFFFAOYSA-N 453.402 3.922 0 40 JHAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)sc(C)c1C 16006837 PPOUHHACDPJFQB-KBPBESRZSA-N 480.608 3.592 0 40 JHAB Cc1cc(-c2csc(NC(=O)Cn3cnc4sccc4c3=O)n2)c(C)n1C[C@@H]1CCCO1 16012037 YGFPKWQSMIZKSO-HNNXBMFYSA-N 469.592 3.818 0 40 JHAB CNc1nnc(SCC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)s1 19394087 MMCWDXQVNVUJKV-UHFFFAOYSA-N 459.553 3.580 0 40 JHAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1Cl)Cc1cc2cc(C)cc(C)c2[nH]c1=O 19530566 HOAVAROVJLOOIF-UHFFFAOYSA-N 494.983 3.550 0 40 JHAB COc1ccc(Br)cc1CNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1 20258559 DBBMLVLYQNTJEI-UHFFFAOYSA-N 475.295 3.674 0 40 JHAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)cc3)c3ccccc32)cc1 20573927 QAUOPCPXOYGAPL-MHZLTWQESA-N 471.582 3.899 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1 20577318 JCSMWCQOMDCBLB-XMMPIXPASA-N 466.946 3.810 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccco2)ccc1Cl 21359905 AGBHMPQPZMSZMD-UHFFFAOYSA-N 475.954 3.907 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)N3CCCCC3)C2)cc1 22258961 OWUBEDMILLHUDA-FQEVSTJZSA-N 469.607 3.661 0 40 JHAB CCC(CC)[C@@H](CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)N1CCOCC1 22755871 OSBICXUDKSKBEK-DNQXCXABSA-N 496.677 3.824 0 40 JHAB C[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1 22788633 TWNDGZZGBVPZAS-HSZRJFAPSA-N 462.638 3.551 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)c1C 24763475 WEZUPLPFCIGVRM-UHFFFAOYSA-N 484.578 3.759 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1cccc(Cl)c1Cl 24954506 HBKHVYGGDOBZMS-ZDUSSCGKSA-N 477.300 3.564 0 40 JHAB COc1ccc(CNC(=O)c2ccccc2SCc2nnnn2-c2ccccc2)cc1OC 25608350 QCTIVHYRBVRTIA-UHFFFAOYSA-N 461.547 3.902 0 40 JHAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(N2CCCC2=O)c1 32810313 MWFNAWJDJUWXEZ-UHFFFAOYSA-N 481.549 3.782 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2csc3ccccc23)CC1 32842532 JQQWSIYSHKHGIK-XMMPIXPASA-N 460.603 3.774 0 40 JHAB C[C@@H]1Oc2ccccc2N(CC(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)C1=O 32865873 KATVZRFDBNNKGA-NSHDSACASA-N 459.877 3.776 0 40 JHAB 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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C 44880625 MMIRWFQKIJGMGM-UHFFFAOYSA-N 452.580 3.594 0 40 JHAB Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)OC(C)(C)C)ccc12 49792062 UFFVNATYYXBMGO-INIZCTEOSA-N 499.486 3.782 0 40 JHAB COCCN(CC(=O)Nc1cccc(C)c1C)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 58172471 CBRPYQPHUKCLMB-UHFFFAOYSA-N 466.563 3.949 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1 59246162 HYYWNKYFXPXWSH-BDPRQDHOSA-N 482.561 3.641 0 40 JHAB CN(CCCNc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 62613371 JVFFZMVWXVPDKX-UHFFFAOYSA-N 481.574 3.833 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64986083 VUAHEWSKLCINIA-QHCPKHFHSA-N 480.542 3.685 0 40 JHAB CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986275 DYVFONZETJVZJT-HSZRJFAPSA-N 452.532 3.853 0 40 JHAB CCn1cc(C(=O)Nc2ccc(C)c(F)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338311 RCOPFFUPCADITB-UHFFFAOYSA-N 499.612 3.731 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3-c3nc(=O)c(-c4ccc(F)cc4)nn3[C@@H]21 69701089 VAVXAFNXEMIVRO-DEOSSOPVSA-N 456.433 3.649 0 40 JHAB O=C(Nc1nc(CC(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cs1)c1ccccc1 84519309 KDOXHMJXCWOSKQ-SFHVURJKSA-N 454.596 3.625 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N2c3c(cccc31)[C@@H](C)CC2(C)C 95474115 ZODYCVNOWUEIQC-UOXLDJKESA-N 468.521 3.757 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 100398727 KMIKMJPDBDCKFY-COPCDDAFSA-N 460.530 3.942 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)c1 100399008 ROLIEAZDNUADHE-WKKZXMQZSA-N 482.536 3.511 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 113626325 ADYBNYIPCITXAX-BGYRXZFFSA-N 450.516 3.660 0 40 JHAB CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222639714 HHFJAJHCEDPUMD-FQEVSTJZSA-N 487.666 3.908 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n1CCCN1CCOCC1 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FTGLAQQTDPLDOD-QNGOZBTKSA-N 467.547 3.597 0 40 JHAB C[C@]1(c2ccc(CNC(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)cc2)NC(=O)NC1=O 523195127 ANJUUZIAIDQUSX-WKNRRJKDSA-N 480.568 3.838 0 40 JHAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2 585188789 QQNSBOONJJWYRS-AWEZNQCLSA-N 462.984 3.761 0 40 JHAB CCc1noc(CCC(=O)N2CCC3(CCCCCCOc4ccccc4C(=O)NC3)CC2)n1 643550296 ILJBFCWPCOYVRN-UHFFFAOYSA-N 468.598 3.946 0 40 JHAB C[C@@H]1CC[C@@H](CNC(=O)Cn2ncc3ccccc3c2=O)[C@](C)(O)C[C@H](c2ccccc2)C[C@@H](O)C1 643553262 GQKWDIYNCIKKSI-LHGWCKCFSA-N 491.632 3.625 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(F)cc1)CC2 643581736 WBBNIGDBVMOHSZ-QHCPKHFHSA-N 461.622 3.646 0 40 JHAB NC(=O)C[C@H]1CN(C(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C[C@H]1OC(=O)c1ccccc1 643586938 MBVHLFTUNLRGSK-LAUBAEHRSA-N 451.910 3.508 0 40 JHAB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC 1018618 KUVTUCJQTZAPIM-CEITULEQSA-N 458.330 3.844 0 40 JHAB Cn1c(SCC(=O)Nc2cccc(NC(=O)c3cccc(F)c3)c2)nnc1-c1cccnc1 1338860 IMOJMMYUNFFZRS-UHFFFAOYSA-N 462.510 3.999 0 40 JHAB NC(=O)c1ccc(-n2nc(C(=O)Nc3ccccc3)/c(=N/C(=O)c3ccc(Cl)cc3)s2)cc1 1409798 VSPSZISFKQXPNO-VYIQYICTSA-N 477.933 3.680 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1 2184342 KOUFLZVOEIDBTG-UHFFFAOYSA-N 482.971 3.717 0 40 JHAB COCCN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(F)cc1 2486741 ZEGJUEQXYPIKDM-IBGZPJMESA-N 456.539 3.632 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NCc1ccc2c(c1)OCO2 2639464 DBUSGTZHKMCISK-UHFFFAOYSA-N 477.517 3.721 0 40 JHAB Cc1cc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2)ccc1F 2689924 YNOKLXXYOLVEOK-RWEWTDSWSA-N 451.479 3.927 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccc(OC)cc1)n2CC 6147902 PYNMBQNXDWGBQU-UHFFFAOYSA-N 490.651 3.504 0 40 JHAB O=C(NCCCn1cnc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 8744689 NAXLDEKVLJVFCZ-UHFFFAOYSA-N 452.511 3.796 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)C2=O 8746954 WZAXDUYOHMATCP-UHFFFAOYSA-N 452.477 3.745 0 40 JHAB COc1cccc(-n2cnnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)c1 8777515 KXNKLPNXHZPYQP-UHFFFAOYSA-N 477.546 3.554 0 40 JHAB COc1ccc(-n2nc3c(c2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CS(=O)(=O)C3)cc1 8910336 LPWWYMVMZVXREF-UHFFFAOYSA-N 475.954 3.759 0 40 JHAB Cc1ccc(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)cc1 9217688 WJFHSFKUZROARC-LAUBAEHRSA-N 470.620 3.573 0 40 JHAB COc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1NS(=O)(=O)c1ccc(F)cc1 9220086 IZTWNOVXWSHYPW-UHFFFAOYSA-N 472.494 3.588 0 40 JHAB CC[C@@]1(c2ccccc2)C(=O)N(C(=O)c2ccccc2)C(=O)N(C(=O)c2cccc(F)c2)C1=O 9292067 IFCKVFSLABSWPK-AREMUKBSSA-N 458.445 3.945 0 40 JHAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nnnn2C)cc1 9491079 PGYWQWTUZKGLHL-QFIPXVFZSA-N 458.547 3.842 0 40 JHAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCc3ccc(C)cc3)c2)S1 9508333 GDALBSKXEJZAFZ-HXUWFJFHSA-N 452.580 3.593 0 40 JHAB Cc1ccc(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3ccc(Br)cc3)n(C)c2=O)cc1 9519050 BKBYPUUBXOQRCM-INIZCTEOSA-N 494.393 3.804 0 40 JHAB Cc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 9588273 TZVGUUPGAPRSPB-JLHYYAGUSA-N 468.531 3.570 0 40 JHAB COc1ccc2c(COC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc(=O)oc2c1 9664439 AFSYBPNSKGACLN-UHFFFAOYSA-N 476.462 3.536 0 40 JHAB CCCCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1 9712971 OOZHQHUKOUVEPI-HXUWFJFHSA-N 478.641 3.513 0 40 JHAB CCn1c(COC(=O)c2c(-c3ccccc3)noc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9725254 SHGOTQLQLQUWIU-UHFFFAOYSA-N 468.535 3.627 0 40 JHAB CN(c1ccc(OCC(=O)N[C@H]2CCOc3ccccc32)cc1)S(=O)(=O)c1cccs1 9791541 FOVNSRJQKALXEF-IBGZPJMESA-N 458.561 3.592 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)cc12 9883826 KHYXRFIOPNXGOT-LJQANCHMSA-N 472.998 3.571 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)CC2)cc1 10031945 DWDLZJMQWLGDGN-QHCPKHFHSA-N 484.618 3.921 0 40 JHAB COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)sc2cc1OC 10220722 VNWOYEVEJYCPQJ-UHFFFAOYSA-N 487.559 3.980 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 11847350 TYTBXFHUZZUEDW-HOTGVXAUSA-N 486.546 3.660 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)ccc1C 12526016 YMQFYHKYLGOHBR-UHFFFAOYSA-N 492.557 3.612 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1NS(=O)(=O)c1ccc(F)cc1 12605733 WVLFCZICQIACHZ-UHFFFAOYSA-N 490.456 3.853 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1 12671848 PBBDHVZPLCALBF-OALUTQOASA-N 470.541 3.809 0 40 JHAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C)C[C@@H]3COc4ccccc4O3)c(=O)c12 12791770 MOFCJSDGDDRWLQ-GOSISDBHSA-N 461.543 3.732 0 40 JHAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O 12877967 XOPBYPXSDSJQCX-UYAOXDASSA-N 499.633 3.521 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3OCC(F)(F)F)C2)cc1 12926511 CBCIYAVBJQZJHS-HNNXBMFYSA-N 472.485 3.676 0 40 JHAB Cc1cc(Br)cc(Cl)c1OCC(=O)NCc1ccc(CN2CCOCC2)cc1 12998983 INCWXEXHFDXPTH-UHFFFAOYSA-N 467.791 3.938 0 40 JHAB O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)Nc1cccc(Cl)c1 13032025 ZPNYIOWOTKNACP-UHFFFAOYSA-N 496.338 3.957 0 40 JHAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13497095 OEQUQHPEZNJDAN-DEOSSOPVSA-N 451.546 3.999 0 40 JHAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13501823 IGGORCSPDMDXLP-DENIHFKCSA-N 486.638 3.834 0 40 JHAB CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1 13505648 UBPZALXHDYPCGO-UHFFFAOYSA-N 458.584 3.661 0 40 JHAB O=C(c1ccc2nsnc2c1)N1CCC[C@@H](c2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1 13566089 QPVYLBJIPTYLDH-CYBMUJFWSA-N 451.577 3.888 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1 13576453 TUJBIJVRVBKYNW-MOEXGYKKSA-N 465.314 3.997 0 40 JHAB CC[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716801 NHOWOKCVFVOZJL-OPATVPMHSA-N 469.651 3.706 0 40 JHAB Cn1cc(CN2CCN(C(=O)c3cc4c(C(F)(F)F)nn(-c5ccccc5)c4s3)CC2)cn1 13961137 WTGCQRJOSZISIJ-UHFFFAOYSA-N 474.512 3.797 0 40 JHAB CC(C)OCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135556 BYYMSIWVVRAONA-UHFFFAOYSA-N 483.428 3.571 0 40 JHAB C[C@@H](NCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)c1ccc(S(C)(=O)=O)cc1 14138604 LIZQYSAQIRDONI-BEFAXECRSA-N 457.577 3.773 0 40 JHAB COc1cccc(-n2nc(C)c(CCC(=O)NCC3(N4CCOCC4)CCCCC3)c2C)c1 14141748 ZAVVKMWDAFSSOG-UHFFFAOYSA-N 454.615 3.582 0 40 JHAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)COc1ccccc1C 14271442 UERZZOUGHFJWTA-UHFFFAOYSA-N 452.565 3.670 0 40 JHAB CC1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1 15227134 ZJUYSBCHCZSZHN-UHFFFAOYSA-N 479.440 3.941 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 15700417 SWFFGOVFRAZNOA-UHFFFAOYSA-N 468.575 3.574 0 40 JHAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16013055 OELBYWDBWPHILU-NARGUJOISA-N 470.356 3.987 0 40 JHAB CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1 16678314 OCECCMFEBVYARI-UHFFFAOYSA-N 489.947 3.718 0 40 JHAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)cc1OC 17315373 MCUZCAFQQUOKNG-XMMPIXPASA-N 493.564 3.547 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)c3cc(C)n(C4CC4)c3C)n2C)S(C)(=O)=O)cc1 19925869 MQGRMKKSTZOMGI-UHFFFAOYSA-N 487.651 3.818 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccc(F)cc1 20022818 RXPZOXCNKIZEJR-UHFFFAOYSA-N 474.941 3.926 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)ccc1Cl 20450806 HXJVIWGQHMESSS-UHFFFAOYSA-N 475.350 3.583 0 40 JHAB COc1cc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc(OC)c1 21942539 ORZUIPAAPPMGLT-UHFFFAOYSA-N 485.949 3.753 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C 22160062 CBKBERYGELISKY-CVEARBPZSA-N 469.563 3.671 0 40 JHAB O=C(NC(=S)Nc1nc2ccc(O)cc2s1)c1cccc(I)c1 22537258 HBBKJENXKGVLHR-UHFFFAOYSA-N 455.302 3.733 0 40 JHAB CCOC(=O)N1CCN([C@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698223 HEKZATKEGOWETK-HSZRJFAPSA-N 469.513 3.506 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22804450 NPCXORDIEYVTLB-RUZDIDTESA-N 466.626 3.606 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2sccc2-n2cccc2)c(=O)n(-c2ccccc2)n1C 22887833 GNAZNBOSKJSXFI-MRXNPFEDSA-N 450.520 3.521 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3cccc(Cl)c3)nc12 23125566 VYIKOXCPAIWSLL-UHFFFAOYSA-N 479.968 3.595 0 40 JHAB Cc1cc2ccccc2n1CC(=O)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 25191171 UUPYSVMDFNFXLE-UHFFFAOYSA-N 494.901 3.909 0 40 JHAB COC(=O)C1=C(CSc2nnc(-c3ccco3)o2)N(C2CC2)C(=O)N[C@H]1c1ccccc1 25538233 KKPQFRZDSJTKBU-SFHVURJKSA-N 452.492 3.778 0 40 JHAB O=c1nc2s/c(=C/c3ccc(-c4ccccc4Br)o3)c(=O)n2nc1Cc1ccccc1 27023542 AJBJPKCHWNJNBR-DEDYPNTBSA-N 492.354 3.672 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)c2ccccc2)cc1OC 28206800 UBSRRQXMIUSLNW-SFHVURJKSA-N 480.586 3.816 0 40 JHAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1 30775321 OXGFJZSNKCJRIH-OAQYLSRUSA-N 466.509 3.641 0 40 JHAB Cc1ccc(OCc2nc(C(=O)O[C@@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)cs2)cc1 32842836 KHLYYMOLQFSLDW-AWEZNQCLSA-N 452.488 3.790 0 40 JHAB CC(=O)c1ccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1 33653169 DHYKUBCJNHYORI-XDHOZWIPSA-N 458.923 3.774 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)/C=C/c2ccccc2)CC1 33658107 BKDZEZAQQKWTKD-DHZHZOJOSA-N 456.999 3.925 0 40 JHAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1 34245387 YKJPBCNBEIHLEF-VXKWHMMOSA-N 470.566 3.712 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(Cl)ccc1F 36594132 UNEYRZGGZHGMNS-CTNGQTDRSA-N 456.905 3.644 0 40 JHAB Cc1ccc(N2CN(CCCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1 38829893 ASAPBMPLSCQFGH-UHFFFAOYSA-N 473.621 3.542 0 40 JHAB COc1ccccc1CNC(=O)c1ccc2c(=O)n(-c3ccc(C)c(C)c3)c(N3CCOCC3)nc2c1 44165879 XGHZKBBILYSJKF-UHFFFAOYSA-N 498.583 3.778 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)c(Cl)c1 44884201 MJLLZLWMRQVWHD-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1 59600262 QVLGSFHFHXHSHD-VZIOXZNFSA-N 475.545 3.727 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCn1ccc3cc(Br)ccc31)C=C2 96232059 YPDSKUOLDZCDSP-UHFFFAOYSA-N 498.377 3.593 0 40 JHAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(C)ccc21 100820989 IPQKZMHOCHSXCT-XOCHXKMASA-N 473.620 3.570 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(Cl)cc5)nc-4c3c2)CC1 101827677 MTXSFRPIYOZODQ-UHFFFAOYSA-N 478.936 3.887 0 40 JHAB O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 102085130 XGJFWKHFKGYKQH-LXNNMKQJSA-N 455.938 3.679 0 40 JHAB COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 107705944 XGVKTORZFCPQGS-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223216244 BEIBQEOXKNGWHH-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB Cc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3cccs3)no2)S(C)(=O)=O)c1C 223285561 NXZZWDCRHHFXFT-UHFFFAOYSA-N 462.597 3.620 0 40 JHAB CCc1ccc(OCCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 223498268 AZJPXWUVCDNOLM-UHFFFAOYSA-N 498.601 3.657 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1cccc(Br)c1 223591504 ZVHWAPMIWXTLQL-UHFFFAOYSA-N 477.380 3.564 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOCc1ccccc1)c1cc(Cl)c(Cl)cc1Cl 223871132 PMDCXXLWFLCVPN-UHFFFAOYSA-N 465.786 3.746 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc2c(c1)OCO2 224117283 WPBFDDBSEFIXEF-UHFFFAOYSA-N 452.532 3.852 0 40 JHAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c(C)c1 224493776 ANDUDOQCOBLHFT-VWLOTQADSA-N 480.586 3.763 0 40 JHAB COc1ccc2c(c1)[C@@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)CC(C)(C)O2 224554085 POUQELPQZIZHMV-IBGZPJMESA-N 464.559 3.799 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224788777 DJFHVXGAWAWYNC-SFHVURJKSA-N 494.057 3.612 0 40 JHAB CSc1cccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)c1 224803201 GTKPBIMOACEMAN-UHFFFAOYSA-N 457.017 3.803 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225181928 PBOPDBCAUDWNDN-FQEVSTJZSA-N 491.629 3.542 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)ccc21 225182996 HQJPYGGKCRVAEJ-OAHLLOKOSA-N 477.583 3.822 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC 225479821 NWWNAXYPWVZVPG-UHFFFAOYSA-N 460.596 3.510 0 40 JHAB FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2cccnc2)n1 225941942 XZRBHEQOKZOPQQ-UHFFFAOYSA-N 473.528 3.704 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccc(F)cc2)cc1 226010365 NQVIDDRBFPPVOX-UHFFFAOYSA-N 456.539 3.731 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccccc3C[C@@H]2C)cc1OC 226011346 GQTYVFGUHHRBAD-FQEVSTJZSA-N 494.613 3.915 0 40 JHAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCN3C(=O)CCCC3=O)[C@H]1CCCCC(=O)N2 257238845 HMTIPSGZAKPIEZ-JXQFQVJHSA-N 493.526 3.726 0 40 JHAB COc1cccc(C(=O)N2CCOC[C@H](Cc3ccc4cc[nH]c4n3)C2)c1OCc1ccccn1 257296652 RDTIXBJIIKXWDX-LJQANCHMSA-N 472.545 3.877 0 40 JHAB O=C(CN1[C@H](c2ccccc2)C[C@H]2NCCCC[C@@H]21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 257343832 ZUPQJAKNVLRZDT-ZNZIZOMTSA-N 496.677 3.757 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 260761061 FBCDAWGTGVDTKT-AEFFLSMTSA-N 450.988 3.768 0 40 JHAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 260903913 QYXOBWXMFDDEHX-NRFANRHFSA-N 486.977 3.876 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)c(OC)c1 408532282 NUDLRPNKTAUBJH-UHFFFAOYSA-N 470.547 3.508 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 408533996 RXPKGWUENBFACM-UHFFFAOYSA-N 480.586 3.574 0 40 JHAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1cccc(C)c1 409047446 ORSOGNBOARBDOP-CXUHLZMHSA-N 478.286 3.758 0 40 JHAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409062567 WVPVNQULFKRTCP-KSYIGNPDSA-O 463.355 3.774 0 40 JHAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409164565 KHPQADLLGZXKSM-UHFFFAOYSA-N 497.621 3.856 0 40 JHAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ncccc3C)n2C)C(C)C)c1 409170847 WSWJJQSHHSKYSQ-IBGZPJMESA-N 452.584 3.685 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)c1OCC(=O)O 409216420 IDFDHEKZCCNGGD-UNOMPAQXSA-N 484.530 3.786 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 409389564 HLFNVPIUVUPGAC-INIZCTEOSA-N 456.520 3.802 0 40 JHAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3ccnn3C)Cc3ccccc31)N2CC1CC1 643577543 SHHQJTGOVHIESW-FTJBHMTQSA-N 477.653 3.771 0 40 JHAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 887412 JIXONCBWSSLLQG-JOCHJYFZSA-N 478.597 3.540 0 40 JHAB COc1cccc(C(=O)OCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 1514452 HNBPYUCULDCGPA-OVKIHRCZSA-N 453.494 3.744 0 40 JHAB Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 3215770 LVWATHSZVKJKBZ-UHFFFAOYSA-N 490.585 3.870 0 40 JHAB O=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)OCC(=O)c1ccc(F)cc1 3235148 JKTNFARAXMMLON-HSZRJFAPSA-N 467.518 3.930 0 40 JHAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 3366099 XPXQJQTWKQGKQL-OAHLLOKOSA-N 482.587 3.801 0 40 JHAB CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 3429451 MIMBEFXPHRNRHM-UHFFFAOYSA-N 452.857 3.825 0 40 JHAB COc1cc([C@H]2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 5941914 UOVKZFDKJDTNPN-HXUWFJFHSA-N 456.447 3.529 0 40 JHAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 6442258 OTOXDUREGFLAHO-RUZDIDTESA-N 499.575 3.778 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NCc3coc(-c4cccs4)n3)ccc2Cl)C[C@@H](C)O1 8728986 VNYYRNRYNSQLLR-ZIAGYGMSSA-N 496.010 3.784 0 40 JHAB COCCCNC(=O)c1c(NC(=O)c2nc(SC)ncc2Br)sc2c1CCCC2 8915225 BWEPJBGOPTXWQV-UHFFFAOYSA-N 499.456 3.920 0 40 JHAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)cc1 9126282 GVHCVSZKBAJFQE-UHFFFAOYSA-N 454.552 3.899 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 9201747 WRMLKSHEHYPNCT-NRFANRHFSA-N 482.587 3.863 0 40 JHAB CCOCc1c(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)oc2ccccc12 9216918 XRJNZFVUCSMIIT-UHFFFAOYSA-N 456.564 3.815 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1nc(-c3ccc[nH]3)cs1)n2C 9350374 YPXKJJSRSJKXRE-UHFFFAOYSA-N 486.623 3.627 0 40 JHAB Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1C[C@@H]1CCCO1 9540325 IVKLGGMEDLYIOA-QHCPKHFHSA-N 471.557 3.962 0 40 JHAB Cc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1F 9569066 HDBSNJRMYIHDOS-UHFFFAOYSA-N 457.918 3.856 0 40 JHAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N[C@@H](C)CCc4ccccc4)C3=O)ccc2c1 9612469 RNBQLIVLGHNJML-MYUZEXMDSA-N 459.546 3.753 0 40 JHAB Cc1cc(C(=O)CSc2nnc(CN3CCCC3)o2)c(C)n1C[C@H]1COc2ccccc2O1 9633706 IAVULDOEFSKMEQ-SFHVURJKSA-N 468.579 3.899 0 40 JHAB COc1ccc(/C=C(\C(=O)N2CCN(c3cccc(C)c3C)CC2)n2ccccc2=O)cc1OC 9849385 DDSMMZBIXJHPQR-HKOYGPOVSA-N 473.573 3.829 0 40 JHAB Cc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NCc1ccccc1 9954303 NJIIQMIUYPKTPI-UHFFFAOYSA-N 466.559 3.517 0 40 JHAB Cc1ccc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1S(=O)(=O)N(C)C 10515216 MUGMHOJSNNAEAL-UHFFFAOYSA-N 465.579 3.629 0 40 JHAB CCOc1cc(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OCC)c1OCC 10648536 SDIBTDJTDSUCBT-UHFFFAOYSA-N 474.529 3.527 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3cc(-c4cccs4)nn3-c3nc(C)c(C)c(=O)[nH]3)CC2=O)cc1 11854998 ICYUEQNVWIUPGF-QGZVFWFLSA-N 488.573 3.601 0 40 JHAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)C12CC3CC(CC(C3)C1)C2 12071383 HHVSTHVWVXCVCP-UHFFFAOYSA-N 465.985 3.627 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 12489745 CYUDVOJKCRATNG-URXFXBBRSA-N 495.576 3.687 0 40 JHAB COc1cc(OC)c(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1Cl 12561459 PPRXOJIFBPIHQT-JOCHJYFZSA-N 473.957 3.576 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)c2)c1 12583991 YGPASCOLJSOIPU-UHFFFAOYSA-N 452.532 3.839 0 40 JHAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12592652 DHWFFOLESXYZDE-UHFFFAOYSA-N 497.429 3.988 0 40 JHAB CCCN(Cc1ccc(C)cc1)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC 12627440 UCQSKCNLNOWRSP-UHFFFAOYSA-N 460.625 3.543 0 40 JHAB O=C(Nc1ccc(F)cc1)C(=O)N(c1cccnc1)[C@@H](C(=O)NCc1cccs1)c1ccco1 12641566 PLLCNNYFJCURHA-OAQYLSRUSA-N 478.505 3.905 0 40 JHAB C[C@@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2ccccc12 12746556 ZUQOPWOVSVRJER-FIIODCPWSA-N 450.560 3.751 0 40 JHAB CN(CC(=O)N(C)CC(=O)Nc1ccccc1Br)Cc1ccc(Br)cc1 12765322 YKOIFVCHXNUXLQ-UHFFFAOYSA-N 483.204 3.741 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)ccc2Cl)C1 12789467 SHOJSNDLNXSAJK-HRAATJIYSA-N 482.021 3.932 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)c1 12790883 CMBUVMQYFBGFFL-DEOSSOPVSA-N 473.639 3.683 0 40 JHAB CCOC(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)cc1 12876099 KZMLSUWZCYZLRB-UHFFFAOYSA-N 468.959 3.565 0 40 JHAB COc1cc(CCC(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc(OC)c1 12938362 MWXRPCFPOWKJQB-UHFFFAOYSA-N 458.580 3.688 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CCc1c(C)nc2nc(SC)nn2c1C 12983271 PCIPDNGUYZNOCJ-UHFFFAOYSA-N 471.612 3.946 0 40 JHAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(F)c(C(=O)O)c2)cc1 12983677 OLUSABXYVQKESP-UHFFFAOYSA-N 458.467 3.610 0 40 JHAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cnn1-c1ccccc1 12986551 VKYHOBYOAJJODS-UHFFFAOYSA-N 479.389 3.634 0 40 JHAB CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1=S 13069637 MUOYFPDVHHHMGK-UHFFFAOYSA-N 475.615 3.513 0 40 JHAB CCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13072731 HZKQGTVSNSUHGM-UHFFFAOYSA-N 456.486 3.641 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@@H](C)c1ccc(F)c(F)c1 13096354 OIKFHZVBJZKWTP-INIZCTEOSA-N 451.539 3.737 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2Cc2ccccc2)cc1 13128769 XQUUUDRZTLOKDP-UHFFFAOYSA-N 474.546 3.713 0 40 JHAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccn[nH]2)cc1OC 13150728 FYRGKDCCZKFLCR-JOCHJYFZSA-N 468.579 3.931 0 40 JHAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13506668 HERSGMIRRDCDTI-VWLOTQADSA-N 491.544 3.947 0 40 JHAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCCn1nc(-c2ccc(Cl)cc2)ccc1=O 13603431 GXXNNMWLVLXNEM-UHFFFAOYSA-N 487.943 3.990 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1Br 15317344 LKXLEJWDSYUYST-UHFFFAOYSA-N 496.427 3.569 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 15608999 QYTPIIUSODUFCI-SFHVURJKSA-N 457.596 3.563 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 15999433 VFLHJWCDPRYLTE-VYBOSXCSSA-N 466.550 3.829 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Cc1n[nH]c(=O)c3ccccc13)CC2 16684506 HCQAKGNHZPXXOZ-XMMPIXPASA-N 461.543 3.719 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1OC 20005264 DEDXTJMJPMOFNO-NRFANRHFSA-N 454.548 3.541 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 20043853 NXGQDLLQENEHTF-GOSISDBHSA-N 484.574 3.785 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1ccc(OC(C)C)cc1 20308344 CZXGNLRJFUJHJP-VWLOTQADSA-N 492.572 3.856 0 40 JHAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)cc1 20453805 VLFXTALXTHNNGT-IFXJQAMLSA-N 454.976 3.779 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 20609344 AIOYSEPZDTVTPA-YWFITGJYSA-N 488.487 3.539 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)NC[C@H]1CN(Cc2ccccc2)CCO1 21601415 RXEOKQYKRHLZPK-KRWDZBQOSA-N 476.524 3.758 0 40 JHAB COc1cc(C(=O)NCc2ccc(F)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253802 UKEQAKJIBTVXAR-UHFFFAOYSA-N 472.538 3.739 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22352183 LYFRXHJRODYZIX-UHFFFAOYSA-N 472.538 3.981 0 40 JHAB O=C(CNc1cccc(I)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 24980583 SZHCTOBUOVWGSF-UHFFFAOYSA-N 499.374 3.516 0 40 JHAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccccc1 27062036 NRTLDFCGDUSBKF-QFIPXVFZSA-N 459.502 3.847 0 40 JHAB CCCOc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 27663797 FXUAKFVWTXUVOZ-UHFFFAOYSA-N 487.603 3.872 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCO[C@@H](c2ccc(F)cc2)C1 29112377 MNPRQGLAKHKZGT-HSZRJFAPSA-N 454.523 3.518 0 40 JHAB Cc1ccc(C(=O)CCC(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1 30585761 WSWWWCQWDYCIDV-UHFFFAOYSA-N 462.593 3.792 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(CNC[C@H]3COc4ccccc4O3)o2)cc1 32740381 HHRJAEQXYIMMCK-FQEVSTJZSA-N 456.564 3.907 0 40 JHAB Cc1ccc(-c2cc(NC(=O)C3CCN(c4ccc5nnnn5n4)CC3)n(-c3ccccc3)n2)cc1 32909626 TVMUOGGWSLEYAU-UHFFFAOYSA-N 479.548 3.536 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1 33000000 BBJUDZMNPSPKIH-QFIPXVFZSA-N 452.580 3.863 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N(C)C)ccc3n2)c1 33087822 GOOZYOFMVVQJJH-UHFFFAOYSA-N 457.577 3.727 0 40 JHAB O=S(=O)(CCCc1ccccc1)NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 33326605 FZSHRIJEAZKAQY-HXUWFJFHSA-N 467.609 3.954 0 40 JHAB COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 33473507 VAIAFJTVSSCEIM-RQZCQDPDSA-N 478.885 3.706 0 40 JHAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 34798122 AGMKCKYFGNRINN-RXVVDRJESA-N 480.030 3.677 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 35485253 XDVDTNLLGKCZCX-DNQMDHJBSA-N 469.585 3.630 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c4c(nn3-c3ccccc3)CCC4)C2)cc1 38510851 OCYUPBKROBRWMO-IBGZPJMESA-N 464.591 3.709 0 40 JHAB Cc1cc(/C=C(/C(=O)O)c2ccc(S(=O)(=O)N3CCOCC3)s2)cc(C)c1OC(F)F 40161448 NEPTXAURMYGBAR-RVDMUPIBSA-N 473.519 3.612 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 40388652 YWSNOBZTGRVLBX-WZRBSPASSA-N 497.905 3.989 0 40 JHAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 40390489 VPDOURWABXODSR-HIFRSBDPSA-N 479.459 3.502 0 40 JHAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccccc4C)ccc32)c1-c1ccc(F)cc1 40397191 TUMUQTOVQSMONY-UHFFFAOYSA-N 457.465 3.689 0 40 JHAB Cc1cc(C)cc(NC(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)c1 46047954 ZCFMDYAEAUPAHX-UHFFFAOYSA-N 484.379 3.990 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589841 ILHTUEKKTROLQD-QHCPKHFHSA-N 478.597 3.611 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 64986375 ICCVBLVVBLPOSX-XMMPIXPASA-N 482.558 3.997 0 40 JHAB CC(C)c1noc(-c2cc(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc23)n1 67317765 GARDBXJNZPADDZ-UHFFFAOYSA-N 475.524 3.663 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CCC(=O)Nc3ccc4c(c3)CCC4)C2)cc1 78729232 QNACAUJBQUXBGM-HXUWFJFHSA-N 455.624 3.503 0 40 JHAB CCOc1cc(/C=C2/N=C(c3cccc(Br)c3)OC2=O)ccc1OCC(=O)N(C)C 96635073 HBZGWUKKQZWHEE-LICLKQGHSA-N 473.323 3.659 0 40 JHAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)cc1Cl 139106313 VYVZOISHQUWRCV-ZYHUDNBSSA-N 450.326 3.520 0 40 JHAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(Cl)c1Cl 139119871 CWHKENDGVUZYRD-NWDGAFQWSA-N 464.353 3.910 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223802334 ZITLIRXVYQAKSR-QFIPXVFZSA-N 499.677 3.854 0 40 JHAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223893282 SSWOMJPWTJVBER-GOSISDBHSA-N 479.552 3.678 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 224058224 DSTJLNVJFLOERU-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224218196 QTRQXCRAZPCGJV-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(C(F)(F)F)cc1 224842798 BJZFGXUWJYGSIH-UHFFFAOYSA-N 483.556 3.774 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224987752 CRJQPZVWMPPZNU-RTBURBONSA-N 494.057 3.746 0 40 JHAB CCOc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3CC)S(C)(=O)=O)cc1 225118272 NUFZOMUKFGCPBK-UHFFFAOYSA-N 477.608 3.667 0 40 JHAB COc1c(Br)cc(C=c2sc3nc4ccccc4n3c2=O)cc1Br 250287703 WQUPBDFJINHJBO-UHFFFAOYSA-N 466.154 3.991 0 40 JHAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 254736358 NPCNOTSOLVEFNN-JOCHJYFZSA-N 480.611 3.529 0 40 JHAB CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC[C@H]2O[C@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@@H]3C[C@H]21 257305405 SPWHLOYMRKCLRB-LXGAWTIMSA-N 485.669 3.690 0 40 JHAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H]1c1ccnc(-c2ccccc2)n1 257330421 XOHZUZMOKAVYNX-DEOSSOPVSA-N 458.562 3.832 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccccc1 408558185 IRRNBOJBKVLCTR-UHFFFAOYSA-N 454.504 3.910 0 40 JHAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408637145 YNXFTSQYXYOYNH-UHFFFAOYSA-N 461.367 3.716 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408670640 XKTOPZRYSYKNNG-NZKJHGSESA-N 492.959 3.549 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1OC 409236399 FQBCEIRWCLODCS-CXUHLZMHSA-N 478.286 3.710 0 40 JHAB COc1ccc([C@H](CNC(=O)N2CCCCC[C@H]2c2ccncc2)N2CCOCC2)cc1OC 515292390 NEGQOQDWQCNZOS-GOTSBHOMSA-N 468.598 3.799 0 40 JHAB Cc1c(C(=O)N[C@H]2CCCc3nc(-c4ccc(F)cc4)sc32)cnn1-c1ccc(O)nn1 524588856 ZFCBMNUBDRZOKL-INIZCTEOSA-N 450.499 3.746 0 40 JHAB O=C(CN1CCOCC1)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 585263132 OASDXAHDRXKXDK-UHFFFAOYSA-N 463.607 3.987 0 40 JHAB Cc1nc(NC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)sc1C 643553030 KTGIHDRSUFIWBF-UHFFFAOYSA-N 470.639 3.702 0 40 JHAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2c(C(C)C)noc2C)Cc2ccccc21 643555264 XOGCPYIFDZWAGX-UHFFFAOYSA-N 470.614 3.842 0 40 JHAB CN(C)C(=O)CN1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 1565553125 LEVRGACSWXDREH-ZEQRLZLVSA-N 494.035 3.725 0 40 JHAB CNC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)c3ccc(Cc4ccc(F)cc4)nc3)ccnc12 2037818034 XEBSDGMFWACVJM-QFIPXVFZSA-N 472.524 3.581 0 40 JHAB O=C(c1cnccc1C(F)(F)F)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988509 PKJUUKHJOJYCEE-NRFANRHFSA-N 451.420 3.668 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)Cc2ccccc2)cc1 857059 GPSXAYSOZWSPTN-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB CCOC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)o1 1071876 CCVYYKVUTRJWNM-UHFFFAOYSA-N 462.911 3.841 0 40 JHAB CC(C)(C)OC(=O)N1CC([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 2540513 CVGJPLBSALWEQV-NRFANRHFSA-N 452.507 3.845 0 40 JHAB biogenic O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(F)c(F)c1F 3248157 RZKIOQDMVCVPMS-UHFFFAOYSA-N 490.459 3.651 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 3414312 SEFGZCIPVNUPMV-AREMUKBSSA-N 491.569 3.910 0 40 JHAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCc4cc(=O)n5ccsc5n4)nnc23)cc1 3543136 LBAYZBFUADPLNG-UHFFFAOYSA-N 486.582 3.763 0 40 JHAB CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 3593153 ZYKJACVEXCFLLE-JOCHJYFZSA-N 458.356 3.653 0 40 JHAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)Nc1ccc2c(c1)OCO2 9250427 ZLFMXASOSHDSGY-UHFFFAOYSA-N 487.331 3.992 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)ccc21 9254805 DRZFAWGJZBUQNN-UHFFFAOYSA-N 468.604 3.832 0 40 JHAB COc1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)ccc1OCC(=O)Nc1ccc(F)cc1 9284544 KITRFPPITWQSON-CBGDNZLLSA-N 486.540 3.950 0 40 JHAB Cc1nc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C(C)C)sc1C 9303833 BSOIIZQSRXUAJW-UHFFFAOYSA-N 462.576 3.732 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)C2=O)cc1 9339403 YJARVEJQEIXSIP-OAQYLSRUSA-N 485.949 3.893 0 40 JHAB Nc1nc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)nc(Nc2ccc(F)cc2)n1 9477971 BXKXLBNLRFTMAL-UHFFFAOYSA-N 489.602 3.589 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NC(=O)NCCC(C)C)cccc2c1=O 9510336 JMSNUHFFYVWBQA-UHFFFAOYSA-N 450.491 3.797 0 40 JHAB COc1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)c(OC)cc4OC)C3)sc2c1 9619987 RQUPLWICVVIMTR-NSHDSACASA-N 461.927 3.967 0 40 JHAB COC(=O)c1c(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)sc(C)c1C 9633253 PIKXBMVYEOEBLE-UHFFFAOYSA-N 491.525 3.646 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)[C@H]1CCS(=O)(=O)C1 9703768 MPVCTDZHNQCXPV-APWZRJJASA-N 456.004 3.509 0 40 JHAB CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc1 9716989 UVKQUWXAPDJLEQ-UHFFFAOYSA-N 452.561 3.789 0 40 JHAB O=C(CN(Cc1ccco1)Cc1cccs1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9795190 KAJZEENXKPKBNS-UHFFFAOYSA-N 461.341 3.914 0 40 JHAB O=C(N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 9849506 XSKRBHNAFYZIDE-UHFFFAOYSA-N 478.000 3.729 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)cc1 9953663 SZJVGBLUWYSVAG-UHFFFAOYSA-N 479.484 3.503 0 40 JHAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(F)cc2)cc1 9974319 PXXSLYUAAJSUNW-YADHBBJMSA-N 479.460 3.917 0 40 JHAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CNC(=O)c2sc3ccccc3c2Cl)n1 9987060 KXPBIEDRQMXFFQ-UHFFFAOYSA-N 482.953 3.847 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 10303056 YTJFOSXGXNELAS-UHFFFAOYSA-N 460.449 3.893 0 40 JHAB CSc1nnc(-c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)o1 10434381 LPTJIFIQYPAZEL-UHFFFAOYSA-N 458.565 3.804 0 40 JHAB CCn1nnc2cc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4OC)n3)ccc21 10854396 SYZPBQRTKUXRER-UHFFFAOYSA-N 451.508 3.958 0 40 JHAB CCc1cc2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)cc(=O)oc2cc1O 11413167 BKSKDNPAWOBQTR-UHFFFAOYSA-N 489.521 3.732 0 40 JHAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 11472777 OGPWMRLWOWKCCZ-INIZCTEOSA-N 492.981 3.901 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478305 OVGYYWBQCZZKRQ-QFIPXVFZSA-N 476.537 3.832 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(OC)cc23)sc(C)c1C 12498551 IXJVKWPMMUJNCO-UHFFFAOYSA-N 457.537 3.710 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NC2CCCCCCC2)C(C)C)c1 12529098 GBZQDWRZANFLSP-QFIPXVFZSA-N 465.660 3.701 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1nc2ccc(F)cc2s1 12533770 CMFPGCDOBYBXNP-UHFFFAOYSA-N 470.555 3.584 0 40 JHAB COc1ccccc1CNCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 12563150 XHQKQZPAVNQFNU-UHFFFAOYSA-N 466.003 3.642 0 40 JHAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 12707758 KBIMJEZOTPWHON-UHFFFAOYSA-N 484.597 3.751 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC 12931746 VKZIYYOKXDRFFM-UHFFFAOYSA-N 462.568 3.920 0 40 JHAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)ccc21 12987475 RHLOLUQRIDYZIX-LJQANCHMSA-N 466.538 3.757 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1C 13138165 ZHAPXUBGKCTJFT-QGZVFWFLSA-N 483.556 3.671 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4OC)C3)n2)c1 13163591 NCTPOASPRFISBK-CQSZACIVSA-N 453.520 3.828 0 40 JHAB Fc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 13505203 SHUYAFORILRZNQ-RUZDIDTESA-N 490.514 3.640 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCSCC3)cc12 13511669 DIOJRCWCDXGZLC-QHCPKHFHSA-N 460.607 3.512 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c(C)c1 13673617 BGBYHTGQOUJSJT-UHFFFAOYSA-N 460.552 3.607 0 40 JHAB CC(=O)N1CC(=O)N(CC(=O)N(Cc2ccccc2)c2nc(C)c(-c3ccccc3)s2)C1=S 13940561 OQOCQHNQWZSGOK-UHFFFAOYSA-N 478.599 3.627 0 40 JHAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)cs1 14069118 UVMHJVBBJCWHHX-MRXNPFEDSA-N 491.664 3.534 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14105995 FTHJTAHERQBHCE-IEBWSBKVSA-N 479.440 3.987 0 40 JHAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 14201706 UTNOYNASNRMHJK-HXUWFJFHSA-N 493.589 3.685 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCCOC3CCCCC3)CC2)c(C)c1 15177304 ZOIBYXCCOJSXTF-UHFFFAOYSA-N 450.645 3.868 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(I)c1 15438273 JYSZIEMPZNONBO-UHFFFAOYSA-N 482.299 3.615 0 40 JHAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(C(N)=O)c1C 16689816 SINTZNPIFPMNPL-UHFFFAOYSA-N 457.577 3.537 0 40 JHAB O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(Cc2ccccc2)CC1 17357969 YWLMUQWSMFUBMH-UHFFFAOYSA-N 453.539 3.585 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20458705 YFZHBBRASHVOBB-UZUQRXQVSA-N 452.532 3.529 0 40 JHAB COc1cc(CC(=O)OCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)cc(OC)c1OC 21173296 CWALNJOXAKZCDV-OAQYLSRUSA-N 477.513 3.965 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)c1 21972525 WYCNICSTZVIBFR-UHFFFAOYSA-N 471.579 3.628 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1C 22268494 LDYYLAVPOGZEEJ-NRFANRHFSA-N 482.558 3.651 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c(OC)c1 22512736 HRKAWLBKNLVHJB-UHFFFAOYSA-N 497.411 3.647 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2cccc(OC)c2)N2CCN(c3ccccc3F)CC2)c1=O 22697601 TTWKIUHTZJSJCY-AREMUKBSSA-N 481.568 3.568 0 40 JHAB O=C(CCNC(=O)c1ccc(Br)cc1)NC[C@@H](c1cccs1)N1CCCC1 22755115 DPYREESLGDKXDG-KRWDZBQOSA-N 450.402 3.584 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(CC(=O)Nc4ccc(N5CCCC5)cc4C)CC3)n2)cc1 22822668 ZUAYJWQLZCPKFM-UHFFFAOYSA-N 474.609 3.710 0 40 JHAB CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 23891297 DIQLCKROZSYRDZ-UHFFFAOYSA-N 493.484 3.670 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)c2cc1C 24215234 DATKALLLODJVQW-SANMLTNESA-N 456.546 3.885 0 40 JHAB O=C(c1cccnc1Sc1ccccc1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 25895776 ADYSMOCOQYKYDI-UHFFFAOYSA-N 453.589 3.816 0 40 JHAB O=C(NCc1cccnc1N1CCOCC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 31327555 SPYXYPIHHMHLOO-UHFFFAOYSA-N 453.546 3.760 0 40 JHAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 32740868 VUYXDHSGHUQTTI-UHFFFAOYSA-N 476.023 3.680 0 40 JHAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(CCN2CCCC2)CC1 32819558 MLLXLMBWFHYTMP-ZHACJKMWSA-N 461.635 3.854 0 40 JHAB CCn1c(COC(=O)c2cccc3c2O[C@@H](C)[C@@H]3C)nc2cc(S(=O)(=O)N(C)C)ccc21 32829444 DZHRVJHDKVJQRL-GJZGRUSLSA-N 457.552 3.548 0 40 JHAB O=C(N[C@H](c1ccccc1)c1cc2ccccc2o1)c1cccc(S(=O)(=O)N2CCOCC2)c1 32845922 LTFGKZNICIKYRN-RUZDIDTESA-N 476.554 3.973 0 40 JHAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1C 33026611 JFFGTLDQODKZSY-WOJBJXKFSA-N 454.596 3.650 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 33936982 VUUBSPMEXPGBDN-ILBGXUMGSA-N 488.592 3.856 0 40 JHAB O=C(CN1CCN(C(=O)CCc2nc3ccccc3s2)CC1)Nc1ccc(OC(F)(F)F)cc1 35392599 VSLOSRMOKJGQQX-UHFFFAOYSA-N 492.523 3.910 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 36397766 CKVOICDURVIOKV-LJQANCHMSA-N 468.623 3.554 0 40 JHAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@@H]3Oc4ccccc4O[C@@H]3C)nc12 36716141 XSIIXSZYAUNHJU-VGOFRKELSA-N 483.590 3.507 0 40 JHAB CON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)c1 40005422 KRRYVHRQLZAIQD-UHFFFAOYSA-N 469.350 3.672 0 40 JHAB COc1ccc(CCn2ccc3nc4nc(C)nn4c(-c4ccc(F)cc4)c3c2=O)cc1OC 40398561 DLMVJGOXRNRPPX-UHFFFAOYSA-N 459.481 3.814 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCn3nc(-c4cccc(Cl)c4)ccc3=O)CC2)c1C 41251984 FVZVPOQRCOMXOC-UHFFFAOYSA-N 450.970 3.919 0 40 JHAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1cccnc1)Cc1ccco1 57608484 KFGOPOAJCCLJNO-VWLOTQADSA-N 499.575 3.558 0 40 JHAB CCCNC(=O)CN1CCC(NC(=O)c2ccsc2NC(=O)c2ccc(C(C)C)cc2)CC1 59894349 BYFNWKBKNUDHAG-UHFFFAOYSA-N 470.639 3.844 0 40 JHAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3Cl)c2=O)ccc1F 67218789 PYPUSVDHEMZAJX-UHFFFAOYSA-N 475.904 3.770 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2C)cc1OC 67322912 OJSDWPHKYRTZDW-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)nc1C 71850885 LUGLVZTUJRVRFV-GOSISDBHSA-N 473.570 3.949 0 40 JHAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@@](C)(C(=O)C1)C3(C)C)CC2=O 100752384 DJVURJSKRPFLKP-XUJYPJAKSA-N 458.643 3.960 0 40 JHAB C[C@@H](NC[C@H](O)COc1ccc(OC[C@H](O)CN[C@H](C)c2ccccc2)cc1)c1ccccc1 102708024 GMVQSYNITLQCBC-QMWXCIFZSA-N 464.606 3.868 0 40 JHAB CCCNC(=O)[C@@H]1CN(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c2ccccc2O1 103352149 DGFDFKLCONAPEE-XUZZJYLKSA-N 467.566 3.887 0 40 JHAB CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 113935843 DMXWMSZKWXSZHS-UHFFFAOYSA-N 486.521 3.830 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 222731625 QZQPSESVLYJNCN-IBGZPJMESA-N 490.556 3.709 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc3ccccc13)O2 222874265 TVDBADDWFXYXOI-QHCPKHFHSA-N 452.576 3.981 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222889006 YPYTYLNHFDCZDR-LBPRGKRZSA-N 479.049 3.884 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223132446 SHFXZJMHIXXRSH-HXUWFJFHSA-N 463.578 3.705 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1Br 223585341 NZTNEUJRHBKZIL-UHFFFAOYSA-N 472.748 3.982 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223621800 XKQGDGQFQAETCQ-HXUWFJFHSA-N 487.666 3.612 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223622638 IANAHKODZOERML-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CC[C@@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224102633 RJKKZAMOTWTGHL-FQEVSTJZSA-N 469.003 3.705 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Br)cc1F 224748405 ULHYWLOWJXQAEE-KRWDZBQOSA-N 459.337 3.780 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225221462 PQMFZAXLNMVPTJ-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB Cc1cccc(N(Cc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1 225254305 XMWFROQCQQISBJ-JOCHJYFZSA-N 466.559 3.531 0 40 JHAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(C)=O)c1 225315869 ZPTVQAFTQXIWCH-XZOQPEGZSA-N 465.579 3.674 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 225383926 TXUHNCMKNXSHSN-UHFFFAOYSA-N 477.026 3.993 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 225489598 LWENEIULARBZMY-AWEZNQCLSA-N 453.764 3.953 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225590623 LWTRDRKPXNJYRC-AREMUKBSSA-N 497.595 3.757 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225726862 KUHBPJXZMNTARI-OAQYLSRUSA-N 494.057 3.746 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N[C@H](CCSC)C(=O)O 256027975 MLBYCWCPZYLYOE-CXAGYDPISA-N 490.603 3.877 0 40 JHAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2cnccn2)CC1)N1CCCCC1 257313286 URRMKUIQECQKFR-UHFFFAOYSA-N 456.974 3.834 0 40 JHAB Cn1c(CNC(=O)CN2CCC[C@]3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)nc2ccccc21 257342288 ZNZGCTCDEAKVGN-VWLOTQADSA-N 481.984 3.724 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)cc3)C1)CC(C)(C)O2 260905886 TUVWLEHHCVIUGK-PGRDOPGGSA-N 472.607 3.823 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261019340 VXCCIWLWKZBIJE-URXFXBBRSA-N 487.666 3.526 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408543567 FLNNRKKHGXEXOE-UHFFFAOYSA-N 458.367 3.536 0 40 JHAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 408655937 DNLBBIJCZARVOT-RAGBBULCSA-N 494.975 3.773 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408663877 PBDQRFMDMJILGQ-QOYWPIMFSA-N 474.513 3.582 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408667158 QJMZBMSRRMUOMV-STZQEDGTSA-N 458.514 3.718 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408667174 QKEIZIHCRXQJSY-YUXAGFNASA-N 460.530 3.942 0 40 JHAB Cc1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1C 408670764 XDTIGSVFLJTYFC-PAIGMYNKSA-N 494.547 3.677 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(NC(C)=O)c2)CC1 408701417 XOCJEMMPHRAEAA-UHFFFAOYSA-N 473.595 3.816 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@@H](C)C(=O)O 409014867 QCDDCDXZLYQVBU-XACIZNRCSA-N 490.921 3.876 0 40 JHAB O=C1NC(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)N1 409050635 XZTQQWHSCILHLT-RIYZIHGNSA-N 452.102 3.971 0 40 JHAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1 409088351 XDUJBBSZEWMQKT-JDCXBEBJSA-N 487.606 3.944 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409099794 LQFVODHCDCDHQZ-VOSMRYOYSA-N 483.996 3.896 0 40 JHAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)c1OCC(=O)O 409153412 HXWWVDWHUVOINK-RQZCQDPDSA-N 488.543 3.556 0 40 JHAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409234721 XREFYNCWUFBSMT-FYJGNVAPSA-N 475.476 3.945 0 40 JHAB O=C(NCc1ccnc(OCc2ccccc2)c1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 523130532 DYVFBMQHFNQLGD-UHFFFAOYSA-N 469.545 3.810 0 40 JHAB Cc1cnc(Nc2cccc(CC3CCN(Cc4cnc(N5CCOCC5)nc4)CC3)n2)s1 585263629 WTWBTWLQUJSOGH-UHFFFAOYSA-N 465.627 3.671 0 40 JHAB CCN(CC)CC(=O)N1CCN(Cc2cccc(OC)c2)CCCN(C(C)=O)c2ccccc2C1 2037895075 DBADODKEGKXGJL-UHFFFAOYSA-N 480.653 3.624 0 40 JHAB CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 671273 UROMQLCAAAJTFG-YBEGLDIGSA-N 460.280 3.744 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)c(Br)c(OC)c1OC 954901 ZPOQYDPWVZOGQY-UHFFFAOYSA-N 452.301 3.887 0 40 JHAB Cc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 1324898 VEULDTZKTCKJPG-UHFFFAOYSA-N 462.941 3.545 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1Cc1ccccc1)OCO3 1326916 ZGBUZUUJKPDQBH-UHFFFAOYSA-N 498.518 3.633 0 40 JHAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)cc1 1339440 NSEJUENFFGHSHI-MHZLTWQESA-N 494.555 3.814 0 40 JHAB O=S(=O)(c1cccc(F)c1)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1 1370638 HPEFBKHYYHBBCM-UHFFFAOYSA-N 473.530 3.542 0 40 JHAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccccc2)cc1 1375803 JRUDQCOETSWNNT-UHFFFAOYSA-N 494.555 3.802 0 40 JHAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCOC(C)C)CC(=O)N21 2123130 CECYMCFITBYIHN-NVQXNPDNSA-N 461.562 3.677 0 40 JHAB biogenic CCc1c(C)c2ccc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2133253 FXNWWLOBYBKRAG-QRQCRPRQSA-N 492.528 3.739 0 40 JHAB biogenic CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 2646974 PANSHVAJAINGKI-AREMUKBSSA-N 489.553 3.924 0 40 JHAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3259475 JDTOCJZKVQDHFJ-UHFFFAOYSA-N 485.267 3.753 0 40 JHAB C[C@H]1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(Cc3ccccc3)c(=O)c2S1 4800841 BMCFNNFCXVZPBU-IBGZPJMESA-N 492.670 3.769 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1 6134506 NSWYBQLEAZUFSV-QFIPXVFZSA-N 489.555 3.754 0 40 JHAB Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCC(=O)O)n1 8623172 NSHHUSKCZXNNQW-UHOSZYNNSA-N 476.499 3.630 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)cc1 8725706 HRYXUFIKPCVCAV-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2nc4ccccc4[nH]2)cn3C2CC2)CC1 8991464 ZIBTUXAHONVVEJ-UHFFFAOYSA-N 474.540 3.746 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl 9123958 XLMCVWRHUTWKSL-SFHVURJKSA-N 489.359 3.618 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@H]2COc3ccccc3O2)c1C(=O)N1CCOCC1 9125182 JUBZOQHIACFTPO-HXUWFJFHSA-N 464.543 3.974 0 40 JHAB COc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1CC(=O)Nc1ccc(C)cc1)n2C 9153762 JKPGNKGTCYJWQO-UHFFFAOYSA-N 482.540 3.908 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc(C)cs3)n2-c2ccccc2)c1 9265198 MAPIOGBVOQIBAZ-UHFFFAOYSA-N 494.602 3.953 0 40 JHAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)n1C[C@@H]1CCCO1 9379156 AOMXVTULNZSZSZ-IBGZPJMESA-N 477.652 3.829 0 40 JHAB O=C(CSC/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9508741 VGRMEMZUKZOEML-QPJJXVBHSA-N 467.012 3.746 0 40 JHAB COc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)cc(=O)oc2c1 9633089 GKVLUKBOTPNYRF-NRFANRHFSA-N 479.938 3.501 0 40 JHAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N(CC(C)C)CC(C)C)c(=O)n2Cc1ccccc1 9637539 MYQIFNNDARMORX-UHFFFAOYSA-N 481.641 3.595 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N3c4ccccc4C[C@H]3C)cc2C1=O 9666234 FXHJPYZIOYRJSC-QGZVFWFLSA-N 454.482 3.930 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(OC)c1 9690861 MBHRIRSXSYQJNQ-FIPFOOKPSA-N 487.556 3.988 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Br)cc2)c1 9907914 CRCLYHMIHKBOSY-UHFFFAOYSA-N 474.355 3.547 0 40 JHAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 10220707 KTPZOJONFIJVPZ-UHFFFAOYSA-N 456.455 3.542 0 40 JHAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1 10433702 DIPPCBCJNZDRJE-GOSISDBHSA-N 457.577 3.729 0 40 JHAB COc1ccc(C)cc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2 12415609 DEMMWYXDMYTLIF-UHFFFAOYSA-N 450.564 3.788 0 40 JHAB CCOc1ccc(OCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 12526160 RJNBPTVQZGEVFK-UHFFFAOYSA-N 470.551 3.701 0 40 JHAB CCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 12644505 XFISWGKMMQTNLK-UHFFFAOYSA-N 488.972 3.750 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3C3CCCC3)nc2c1 12682845 LRSSOKVLYHBTJL-UHFFFAOYSA-N 462.531 3.827 0 40 JHAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cccs1 12774549 MHIYGSWOOLIUSO-QGZVFWFLSA-N 490.478 3.875 0 40 JHAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3OC)n2CCc2ccccc2)CC1 12784586 PEIBDGYRFXVCKP-HXUWFJFHSA-N 479.650 3.841 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 12876197 YYEDQSJKBDWOGW-RRPNLBNLSA-N 485.584 3.967 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2ccccc21 13037877 LLCSZWOHZHKENG-UHFFFAOYSA-N 481.549 3.677 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)C1=O 13039494 FHOVDEJNYFOHPU-XMMPIXPASA-N 464.547 3.923 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2c(C)nn(-c3ccccc3)c2C)NC(=O)N[C@H]1c1cccs1 13130317 FORBLLWUTAMYPE-NRFANRHFSA-N 480.546 3.579 0 40 JHAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2SC)cc1OC 13278962 WSCYEHUKCCXSAJ-UHFFFAOYSA-N 462.343 3.687 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1OC 13347622 TVCLDIFONKEUDH-OUKQBFOZSA-N 482.514 3.855 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2OC)N2CCN(c3ccccc3F)CC2)cc1 13504995 DGGFOXXOIALWSF-SANMLTNESA-N 488.567 3.789 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)C1 14108347 UKLGVHPOSUBDHH-RDPSFJRHSA-N 496.007 3.999 0 40 JHAB Cc1ccc(N2C(=O)C(=O)N(CC(=O)N(CCc3ccccc3)Cc3cccs3)C2=O)cc1 14184935 YCIMWJXBCRMLKU-UHFFFAOYSA-N 461.543 3.623 0 40 JHAB COc1ccc(CCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 15229753 BPQTYNACHJZNMH-UHFFFAOYSA-N 458.967 3.903 0 40 JHAB COc1ccc(OC)c(NC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 15390947 XAPJSOGTYXUGCG-MRXNPFEDSA-N 452.960 3.929 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cc3ccccc3oc2=O)c2cccs2)cc1 15780861 ADMZWKWEIKYWOM-OAQYLSRUSA-N 469.540 3.808 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OC 15949888 KIQPNPUOQPSULD-UHFFFAOYSA-N 480.030 3.650 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 15972089 JYXGCELVKVPXJF-ZRIOWSNCSA-N 490.563 3.952 0 40 JHAB COc1cc(/C=c2\sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc(OC)c1OC 16735452 FISSFZUVBLNUCH-YKYHQJSKSA-N 455.923 3.548 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 17578771 NVQYMDHZFSXPIE-QHCPKHFHSA-N 489.619 3.683 0 40 JHAB COc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)N1CCCC[C@@H]1C 18770991 MNMDTRVOWNEFLM-HNNXBMFYSA-N 489.525 3.804 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008898 UQOHUINSDUXTHQ-QFIPXVFZSA-N 454.548 3.541 0 40 JHAB O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20453957 QZOWAQLJVBPQRO-UHFFFAOYSA-N 485.831 3.961 0 40 JHAB O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 20528518 UZRINMWBPLVPGP-UHFFFAOYSA-N 486.288 3.678 0 40 JHAB C[C@@H]1Cc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2N1S(C)(=O)=O 21004318 WSLMTNMYHNSYTA-OAQYLSRUSA-N 489.641 3.945 0 40 JHAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928413 LGOWYAXYOVQPKO-DEOSSOPVSA-N 495.672 3.644 0 40 JHAB CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc12 22997376 WARHFCZXEHERSZ-OAQYLSRUSA-N 467.591 3.754 0 40 JHAB 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O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 9123929 DUZBSLXGTCZLDT-KANGHSEISA-N 493.844 3.929 0 40 JHAB CCCn1c(CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21 9219847 DCSWPMSVNSWOOP-HXUWFJFHSA-N 497.646 4.000 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc1 9223364 SFSFARJZQJCJCU-FCHUYYIVSA-N 454.596 3.928 0 40 JHAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 9263232 YURLHYWCVFOMJQ-CYBMUJFWSA-N 487.969 3.902 0 40 JHAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1 9282418 YXQBHDUGTQDIPX-UHFFFAOYSA-N 459.550 3.502 0 40 JHAB Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 9426524 ZMYJXYHQAJVQKD-UHFFFAOYSA-N 484.599 3.549 0 40 JHAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9463392 HETDQAODJGFBHE-FPYGCLRLSA-N 494.972 3.577 0 40 JHAB CCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)CC(=O)Nc1ccccc1C(F)(F)F 9534802 QUKGABAUQJXIJM-UHFFFAOYSA-N 480.878 3.839 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1OCc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 9612837 GZDRDBSKVNYCAI-MJGOQNOKSA-N 494.009 3.890 0 40 JHAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1 9633498 ZJNFZVAJAGBHOH-HGZMWJMZSA-N 493.585 3.903 0 40 JHAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c(OC)c1 9788828 GLLATYJTUOHRIV-UHFFFAOYSA-N 499.564 3.606 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1 9813109 XZVSMEAQRVNQGK-UHFFFAOYSA-N 452.894 3.967 0 40 JHAB O=C(Nc1cc2c(cc1C(=O)O)OCCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9874913 WIPGLCUEHLMPFI-UHFFFAOYSA-N 494.953 3.626 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccccc2Nc2ccccc2)CC1 10095443 PVASMGOHESXQKN-UHFFFAOYSA-N 454.552 3.572 0 40 JHAB CCN1C(=O)c2cccc3c(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)ccc1c23 10186800 AIAOQEOSVDIQTG-UHFFFAOYSA-N 469.588 3.921 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)c2C(N)=O)C1 10220686 ZJEMYHHDRXBSIE-CQSZACIVSA-N 487.603 3.638 0 40 JHAB COc1cc(C(=O)N[C@@H](C(=O)NCC2(c3ccccc3)CCC2)C(C)C)cc(OC)c1OC 10221786 SZHKYBMCVJLNPP-JOCHJYFZSA-N 454.567 3.705 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc5c(c4)OCCO5)cs3)CC2)cc1 10337596 KPCCURLFUJYKEF-UHFFFAOYSA-N 499.614 3.929 0 40 JHAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(Cl)ccc3C)[nH]c2=O)cc1 10433698 OLRKCRMSSDLWJL-UHFFFAOYSA-N 463.968 3.604 0 40 JHAB Cc1cccc2c(=O)n(CCCC(=O)OCc3nc(N)c4c5c(sc4n3)CCCC5)cnc12 10729648 AQCBQJRVQJKNEO-UHFFFAOYSA-N 463.563 3.694 0 40 JHAB COCCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2sc3c(c2c1=O)CCC3 11136830 PIEGZGOUQPIGPE-AWEZNQCLSA-N 455.605 3.663 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498160 AEWXBBCFNNIHHG-MSZDEVHKSA-N 466.509 3.580 0 40 JHAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N1CCN(c2ccccn2)CC1 12567664 SBIMGNASECJQKK-UHFFFAOYSA-N 487.991 3.775 0 40 JHAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12754986 WRRCVHUMNZIDFO-UHFFFAOYSA-N 452.363 3.930 0 40 JHAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(N2CCCCC2=O)cc1 12790206 FLCRDJWZYPODPW-OAQYLSRUSA-N 466.534 3.523 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](c3ccc(C)o3)C(F)(F)F)CC2)cc1 12790759 MIYDFVZLLKKEKP-SFHVURJKSA-N 461.458 3.844 0 40 JHAB Cc1sc2ncnc(N[C@@H](C)C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2c1C 12891204 APBOBRJPGNZMNT-AWEZNQCLSA-N 450.568 3.615 0 40 JHAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(I)c1 13007140 YGHQGJFCIXVXNH-UHFFFAOYSA-N 452.292 3.791 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1)c1ccccc1 13014997 NJZDXRHDHJMTHQ-UHFFFAOYSA-N 463.538 3.896 0 40 JHAB O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 13062033 VKMUWHWDFVZPIZ-UHFFFAOYSA-N 459.255 3.783 0 40 JHAB Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13149028 XZURAULJGZQBRK-UHFFFAOYSA-N 470.547 3.985 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)cc2c1 13494237 SNZYJBPTCDQAHB-UHFFFAOYSA-N 488.523 3.896 0 40 JHAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)c(OC)c1 13567521 JPJHEIIJJJWVJH-INIZCTEOSA-N 455.511 3.703 0 40 JHAB CCN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1nc2ccccc2c(=O)[nH]1 14239072 UWXQILVQJPFZSK-KRWDZBQOSA-N 461.591 3.761 0 40 JHAB O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(Br)cc1 15882174 GJDYKXOAQLEZGB-UHFFFAOYSA-N 475.368 3.544 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Br)cc1 16428247 HDXAMHXGXCRQAG-UHFFFAOYSA-N 453.358 3.641 0 40 JHAB CN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)Cc1ccccc1 18091371 BNQNXSQASWWNRI-UHFFFAOYSA-N 497.583 3.744 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19563850 LSRAYFPSFBFNTI-SANMLTNESA-N 478.556 3.719 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20013897 MRSRGHDPFPFZEW-HNNXBMFYSA-N 469.401 3.736 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20024228 VXXWBOQLLVSMGL-UHFFFAOYSA-N 460.577 3.948 0 40 JHAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c2=O)cc1 20151661 KOHPFUQMXFOLIO-HOTGVXAUSA-N 469.607 3.734 0 40 JHAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 20490756 PKLPOPMLSWUZIT-UHFFFAOYSA-N 497.957 3.904 0 40 JHAB CCSC1=NC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N=C1c1ccc(OC)cc1 20981814 FWCOXRKXCYFETH-UHFFFAOYSA-N 457.621 3.972 0 40 JHAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 21595688 JVZQLHKAQJOUOL-UHFFFAOYSA-N 481.405 3.659 0 40 JHAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)COc3ccccc3)cc(=O)n21 21797505 RXWWIHPKRKQFGQ-UHFFFAOYSA-N 463.563 3.857 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 23128286 URQFICUKLVOYLN-SFHVURJKSA-N 493.545 3.570 0 40 JHAB NS(=O)(=O)c1ccc(Br)c(C(=O)N(Cc2ccco2)Cc2cccs2)c1 24459824 OLVVPYQZZXICID-UHFFFAOYSA-N 455.355 3.594 0 40 JHAB Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)c1 25500494 MJCBFOHOMGYQEJ-UHFFFAOYSA-N 451.592 3.711 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 25806534 SBFLLGSNMQZIRT-XMMPIXPASA-N 499.011 3.732 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1Cl 28468965 KAGVVAPGLVOIOJ-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB CC(=O)[C@@H](Sc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)C(=O)N(C)C 30835554 CVLLGYCIVOGMSE-QGZVFWFLSA-N 459.369 3.835 0 40 JHAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cnc4c(cnn4C(C)C)c3)CC2)c(C)c1C 32865804 MOPCWHACCLDNRH-UHFFFAOYSA-N 483.638 3.701 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4C)c3C)C2=O)o1 34714414 ZBBFHYICOYYGIO-ODLFYWEKSA-N 477.473 3.573 0 40 JHAB Cc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 38655128 UETHTQPSQXRYGI-UHFFFAOYSA-N 473.595 3.637 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C 39983775 FRRVSYYUJARLGB-DGCLKSJQSA-N 489.377 3.622 0 40 JHAB Cc1c(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cccc1C(=O)N1CCc2sccc2C1 45915649 UFCIDZHARLPOGS-RRPUWOKSSA-N 498.674 3.919 0 40 JHAB C[C@H](NCc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 58160580 QOCUHIQYNAJNFR-HNNXBMFYSA-N 453.967 3.771 0 40 JHAB Cc1cc(NC(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 58195672 IBBVAZNWTGPQAK-MTCRFPMVSA-N 472.592 3.547 0 40 JHAB CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)Cc1csc(-c2cccc(Br)c2)n1 58209252 FYOSJGITIAXKPY-OAHLLOKOSA-N 468.442 3.931 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccc(OC)cc3)c(=O)c21 64817215 IVQNMSVWBUFFHZ-UHFFFAOYSA-N 469.611 3.519 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1cccc(Br)c1 67218729 TVTHSPDBYLBYDR-UHFFFAOYSA-N 492.301 3.893 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1cccc(F)c1 67219430 GMRRWRHYNZYGHR-UHFFFAOYSA-N 464.844 3.644 0 40 JHAB Cc1cccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 89672778 IYWMWCMPEGEFJX-OAHLLOKOSA-N 456.395 3.635 0 40 JHAB O=C(NCc1cccc(F)c1)c1ccc2ccc(N3CCN(C(=O)c4ccccc4)CC3)n2c1 96267376 UMTILEWCFLUWFO-UHFFFAOYSA-N 456.521 3.971 0 40 JHAB COc1ccccc1NC(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O 96296013 HUSXEZIUPRHBCP-GREBRCKQSA-N 455.486 3.762 0 40 JHAB biogenic,in-vitro O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 100210163 JACTYZJSKFLAHC-FSNCLGKMSA-N 475.854 3.790 0 40 JHAB CNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 103141906 XIQZMFNLOKUSDP-KLHDSHLOSA-N 461.563 3.541 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(Cl)cc1 111881362 JVIPACQGNMQXDM-GFCCVEGCSA-N 451.704 3.637 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1OC 222492931 JGBZIKUMFLCILR-QFIPXVFZSA-N 450.510 3.599 0 40 JHAB COC(=O)c1cn(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c2ccccc12 222574614 WVNYCIHGAZLPTG-UHFFFAOYSA-N 478.526 3.972 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1OC 222808503 DDFMZOSOBMNZEF-DYESRHJHSA-N 474.985 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NC(C)(C)C 222934770 BUBNBPBWMBHQCZ-UHFFFAOYSA-N 487.622 3.579 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCc2ccco2)cc1 222960574 PHLJCLZQYHHFKU-SFHVURJKSA-N 466.534 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 222991140 VWBAKUDEVYCDIK-QGZVFWFLSA-N 458.580 3.765 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccncc2)c1C 223713967 YNIIQLXCYUVUBB-BJKOFHAPSA-N 463.607 3.869 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(C)cc2)cc1 223738752 SOBVHHWGKZWUFL-UHFFFAOYSA-N 472.538 3.533 0 40 JHAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c1 224852413 ZLYDIKMDDQXBMB-UHFFFAOYSA-N 480.586 3.973 0 40 JHAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 225251230 UORLCXWJEYXKCH-QGZVFWFLSA-N 458.923 3.711 0 40 JHAB CC(C)Oc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225548407 INJBWEJKDMDBHV-SFHVURJKSA-N 450.988 3.844 0 40 JHAB CCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OCC 225551374 BNSAMUVHRASMAB-SFHVURJKSA-N 481.014 3.855 0 40 JHAB COc1cc(NC(=O)[C@H](CCSC)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(OC)cc1Cl 245284431 RVBMVRSTMBJXBO-IOASZLSFSA-N 454.976 3.593 0 40 JHAB O=C1CCC[C@]2(CN(Cc3ccccc3OCCN3CCCC3)C[C@H]2c2ccc(F)cc2)N1 257231398 GGNLCSULHCSRFZ-RPLLCQBOSA-N 451.586 3.939 0 40 JHAB CCOCCOc1ccc(CN2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)cc1 257315769 VCSBITVCLQDUPM-OZXSUGGESA-N 492.657 3.843 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3ccc4[nH]ccc4c3)CCO2)CC1 257322552 WGKLDMJEQPBVOB-MHZLTWQESA-N 497.039 3.635 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 408548905 NDOUQTHNTFPTLA-LZYBPNLTSA-N 465.289 3.647 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1OC 408554518 SQLLBQJDCYFBEO-OAHLLOKOSA-N 487.405 3.728 0 40 JHAB O=C(CCc1ccccc1O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 408564359 ZHDWQCOTDBEWPJ-GOSISDBHSA-N 457.246 3.975 0 40 JHAB Cc1cc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(C)(=O)=O)ccc1Br 408622698 QOHAYTKKXNEJNI-UHFFFAOYSA-N 455.374 3.949 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1Cl 408653714 FMXCSHTUCMFNSF-KDIGXEEGSA-N 466.921 3.979 0 40 JHAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408657177 GOWBFJKOUCDFBU-UHFFFAOYSA-N 461.312 3.942 0 40 JHAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408660150 LICUYCVWKMIOEW-FHQRFLIISA-N 490.943 3.918 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(F)(F)F)c3)c(=O)n2[C@H]1c1ccccc1 408871735 WYRHRURLRKUIFR-LVSKKATPSA-N 487.503 3.838 0 40 JHAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3c(C)n(C)c4ccccc34)c2=O)=N1 409037551 SUFAGZJEKIJQDK-FCKOQQNDSA-N 471.582 3.598 0 40 JHAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409061315 ZEISMWGVHVGNDE-GXTRAYHQSA-O 478.956 3.763 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)Nc1ccc2c(c1)OCO2 409162582 GCOQSRCWIZIKQN-FRKPEAEDSA-N 461.293 3.853 0 40 JHAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccnc3)C2=O)ccc1Cl 409173686 QEHPWNLAISPGIS-RQZCQDPDSA-N 459.911 3.977 0 40 JHAB CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(NC(=O)COc3ccccc3C)c2)cc1 409175916 DRRYMQFCQDSLNV-UHFFFAOYSA-N 461.470 3.978 0 40 JHAB CN1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21 409218220 DMTZKACSQPZALH-WUKNDPDISA-N 457.305 3.715 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3OC)cc2)cc1 409354684 BCKXDRPFIVWKOM-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB Cc1nc(Nc2nc(C)c(C)s2)cc([C@H]2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585292585 PERSELDLBVAAOV-DVBCCOPCSA-N 451.600 3.982 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3nc(C)cc3C)CCO2)C1=O 643556222 KAKWLASWNHOJOJ-MUUNZHRXSA-N 496.652 3.532 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(OC)cc(OC)c3)CCO2)C1=O 643557636 VGRORKZPYDOEQQ-MUUNZHRXSA-N 496.604 3.569 0 40 JHAB CC[C@@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](CO)[C@@H]1CN1CCC(F)(F)C1 1772595054 SNJDAZUXZRJXJO-KBRIMQKVSA-N 451.436 3.777 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3ccccc3Cl)CC2)CC1 2037905460 KXYYTOQRARCCQT-UHFFFAOYSA-N 470.013 3.806 0 40 JHAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 687491 JNTKYLQQIYGGNP-UHFFFAOYSA-N 459.959 3.621 0 40 JHAB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4ccccc4N4CCOCC4)n3c2c1 928553 DCUVFEOPNRRWBQ-UHFFFAOYSA-N 463.563 3.767 0 40 JHAB COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCCc4ccccc43)c(=O)[nH]c2cc1OC 1222845 LQBKSYLBTKPATP-HSZRJFAPSA-N 474.565 3.829 0 40 JHAB COc1cc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1OC 1373670 QHARQEQDWXLBHU-UHFFFAOYSA-N 476.581 3.798 0 40 JHAB CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)[C@@H]3C(C)C)[nH]c2c1 1429029 ASRTWJVSRNCPNC-JOCHJYFZSA-N 488.635 3.569 0 40 JHAB COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc(OC)c1 2448065 JAHJACHBZJBQES-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c2ccccc21 3355445 ATWOQVQTKHWJQT-PMACEKPBSA-N 470.525 3.913 0 40 JHAB O=C(COc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3433214 CWYAKLFQGWPUPG-UHFFFAOYSA-N 478.492 3.771 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(N)=O)n3Cc3ccccc3)cc2)cc1 6088911 GAKKURGPZQQBNE-UHFFFAOYSA-N 493.614 3.680 0 40 JHAB CC(C)CCNC(=O)[C@@H](CC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6134083 CGJABYBBKXMODJ-QGZVFWFLSA-N 494.061 3.697 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 6226294 AZRWVQLSHCOMMO-OBXYEHHASA-N 489.380 3.811 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6462030 OGTDUJKPZYLJFU-LJQANCHMSA-N 483.569 3.656 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1 8680575 DSTSEBDAABLQAL-IBGZPJMESA-N 478.574 3.682 0 40 JHAB COc1cc(CNC(=O)Cn2cnc3ccc(Cl)cc3c2=O)ccc1OCc1ccccc1 8752026 PAHLWAREIMFZHV-UHFFFAOYSA-N 463.921 3.954 0 40 JHAB Cc1cc(C(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)c(C)n1CCc1cccs1 8965814 FKUZHIOCLWVPFX-UHFFFAOYSA-N 488.660 3.918 0 40 JHAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)[C@@H](C)C1 9192327 AVHQSUKHXDQQSC-SFHVURJKSA-N 464.566 3.811 0 40 JHAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)c1 9265192 HXLDIEKENDDNLK-UHFFFAOYSA-N 479.606 3.998 0 40 JHAB C[C@@H](Sc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9289782 JFLIGSBDIAJZJJ-CHWSQXEVSA-N 487.969 3.808 0 40 JHAB CC[C@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328827 NTCZDQDFUKERSD-FQEVSTJZSA-N 483.569 3.639 0 40 JHAB COc1ccc(-c2noc(CN(C(=O)CN(C)S(=O)(=O)c3ccccc3)C3CCCCC3)n2)cc1 9355748 MSSCEODBLORNST-UHFFFAOYSA-N 498.605 3.727 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3ccc4c(c3)OCCO4)[C@@H]2C1 9411051 ASHMJWHHXJSNIJ-IAGOWNOFSA-N 468.959 3.525 0 40 JHAB Cc1oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 9485346 FGANNBROIDVOBF-UHFFFAOYSA-N 454.910 3.525 0 40 JHAB Cc1ccc(NC(=O)CSc2nc3ccccc3n2C)cc1S(=O)(=O)N1CCCCC1 9493882 HWWCOKJKDUWXKV-UHFFFAOYSA-N 458.609 3.787 0 40 JHAB COc1cc2ccccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9593174 NXGQPJNUWMHVLM-UHFFFAOYSA-N 495.420 3.819 0 40 JHAB Cn1nc(C(=O)N(Cc2nnc(-c3ccccc3Br)o2)C2CC2)c2ccccc2c1=O 9613612 MWQNEQQWWWMFKW-UHFFFAOYSA-N 480.322 3.551 0 40 JHAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N1CCC[C@H]1c1nc2ccccc2s1 9633753 RCBMBIPHKVRHCX-IBGZPJMESA-N 472.588 3.786 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9661998 JTXQSVILTQWBLH-UHFFFAOYSA-N 463.987 3.604 0 40 JHAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1-n1cncn1 9711854 ONDVIFZQJKRGJN-IBGZPJMESA-N 453.930 3.858 0 40 JHAB Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 9715598 WKURMVRDBYSKDN-UHFFFAOYSA-N 479.518 3.714 0 40 JHAB COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 9847016 CEAHQFNKZAKKHA-UHFFFAOYSA-N 454.589 3.678 0 40 JHAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)C2=O)cc1 9875663 MBQICNLLDBYVPR-QHCPKHFHSA-N 462.487 3.677 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1cccc(S(C)(=O)=O)c1)CC2 9983208 XLDBUVMZJBNBOL-XMMPIXPASA-N 451.544 3.895 0 40 JHAB CCCn1nnnc1Cn1c(CN2CCC(C)CC2)nc2scc(-c3cccs3)c2c1=O 10028423 MXVZXZQOXJVATB-UHFFFAOYSA-N 469.640 3.863 0 40 JHAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc(Cl)cc1F 10272424 FTVGMWPPHLXQQC-UHFFFAOYSA-N 488.349 3.779 0 40 JHAB CCc1ccccc1-n1c(SCC(=O)c2cc(F)ccc2OC)nnc1N1CCOCC1 10719755 RDVKLWNXNCVVQF-UHFFFAOYSA-N 456.543 3.789 0 40 JHAB O=S(=O)(NCc1ccccc1Cn1cccn1)c1cc(Br)ccc1Br 10959082 NYXPXEKNAKIAQK-UHFFFAOYSA-N 485.201 3.935 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3ccccc3n2C)cc1 12140032 UOARQPRDOCAYCL-WCWDXBQESA-N 451.573 3.802 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12489527 PIQOUKDPBZCPGL-DHLKQENFSA-N 491.613 3.856 0 40 JHAB COCCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 12498595 NZRNGCWMELHIEA-UHFFFAOYSA-N 457.552 3.901 0 40 JHAB COc1ccc([C@@H](CNC(=O)CSc2nncn2-c2ccccc2F)N2CCCCC2)cc1 12516880 KQWVSZSEEVGUHZ-JOCHJYFZSA-N 469.586 3.851 0 40 JHAB COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)c2ccncc2)cc1OC 12645643 AIKXHKPLIIZOEH-UHFFFAOYSA-N 487.512 3.554 0 40 JHAB CCc1ccccc1-n1c(SCC(=O)c2ccc(OC)cc2OC)nnc1N1CCOCC1 12735565 HTWZMSYKNRWYKF-UHFFFAOYSA-N 468.579 3.659 0 40 JHAB COC(=O)c1ccc(CS[C@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 12817306 CIYVEKVHQMMSKL-CYBMUJFWSA-N 471.000 3.637 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)N(Cc2ccccc2)c2nc3ccc(OC)cc3s2)CC1 12821769 WTXAUZSDZSNZLT-UHFFFAOYSA-N 473.620 3.900 0 40 JHAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)n2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)c1C 12925135 GZBQELCJJCZSMK-HNNXBMFYSA-N 460.556 3.505 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N1CCCCCC1 13058651 HXGWVXZKEYWSHM-GOSISDBHSA-N 474.579 3.752 0 40 JHAB COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 13096745 NXAPMBHHVLLODH-IYBDPMFKSA-N 485.558 3.996 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)s2)cs1 13117315 UZLDRDFLAKQTTD-DMZKTXOQSA-N 460.625 3.933 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 13126339 JLBXMZIPLGHWAH-YRISNDGFSA-N 469.600 3.584 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 13591772 FJNXKKSNEWSWGE-CPBHOCDRSA-N 490.563 3.952 0 40 JHAB CCn1c(SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nnc1-c1ccccc1 14019816 NHLMLDBFRLTZRP-UHFFFAOYSA-N 462.579 3.564 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OCC 14095621 XKAVUNKUTGQBKQ-OAHLLOKOSA-N 454.976 3.635 0 40 JHAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C(=O)c4c(C)nc5sccn45)cc3)ccc21 14205241 XNSLMFZBROLKHB-UHFFFAOYSA-N 480.571 3.645 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14246142 DVOHROMISSEOCB-OAHLLOKOSA-N 470.513 3.992 0 40 JHAB CCN(Cc1ccccc1)C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 16237870 QIPGJEGXXHVHCD-UHFFFAOYSA-N 454.017 3.580 0 40 JHAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1F)N(CCCN1CCOCC1)C3=O 16741919 FYEHJFQETVSGJD-HSZRJFAPSA-N 450.510 3.816 0 40 JHAB COc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1OC 19567481 QSBKUODRHKYRKJ-AREMUKBSSA-N 484.604 3.845 0 40 JHAB O=C(C[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)NCc1ccccc1 19962037 XJTWGLUCICTMEY-OAQYLSRUSA-N 454.486 3.559 0 40 JHAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1 20493490 XCHLILTXBACLTO-UHFFFAOYSA-N 495.601 3.889 0 40 JHAB O=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccccc2)CC1 20744591 ZRIVUQKFYHIPLL-UHFFFAOYSA-N 465.985 3.628 0 40 JHAB Cc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccccc1 22427817 YQLRJOURKVOZTG-UHFFFAOYSA-N 460.559 3.692 0 40 JHAB Cc1noc(C)c1COc1cccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)c1 22503525 ZQUZPOWNPGPKEQ-SFHVURJKSA-N 486.594 3.976 0 40 JHAB CC(C)(C)NC(=O)CN1CCCN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1 22805097 JFXDEASDDKUGBY-UHFFFAOYSA-N 488.057 3.727 0 40 JHAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 22928397 TYYGFOXXXOUFRJ-DEOSSOPVSA-N 495.672 3.562 0 40 JHAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 28210076 XMLSQNVQNVFZNU-XMMPIXPASA-N 492.597 3.912 0 40 JHAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(OC)cc1 30753103 KBWNPGJRUXREKW-UPVQGACJSA-N 458.624 3.937 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)N2CCCC2)cc1 32780980 BMWVQDWBSZGVLR-HSZRJFAPSA-N 493.633 3.726 0 40 JHAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 32904555 BRVBATFQXICBFO-HXUWFJFHSA-N 456.612 3.854 0 40 JHAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)NCc2ccccc2Cl)CC1 33170226 BTVDFELHOXCRAS-UHFFFAOYSA-N 484.025 3.874 0 40 JHAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)C(C)C)cc1 33374751 HQWDLZBMARRHEG-NRFANRHFSA-N 483.594 3.690 0 40 JHAB COCCCNC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 39556637 QJBBUQSCFLSMBU-HMAPJEAMSA-N 476.602 3.673 0 40 JHAB CSc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c1 41077443 VXGGWAXHNGUGSV-UHFFFAOYSA-N 498.659 3.951 0 40 JHAB CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]4(C)[C@@H]3CC[C@]21C 43737048 OTISSVUPJCZLPE-GWTVWSNQSA-N 496.652 3.724 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 59641956 USSXDMVWJCMIRZ-WLJFKGHSSA-N 498.626 3.576 0 40 JHAB CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H]1CC(O)=NC1=O 64219233 AYROAHKCSCARGF-NHCUHLMSSA-N 450.491 3.738 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985830 AOWJPHKJRRMLOK-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NCc1ccc(F)cc1Cl 67218184 ZTPKUZUDYMEFKT-UHFFFAOYSA-N 478.332 3.976 0 40 JHAB Cc1cc2nn(CC(=O)NCc3ccc(F)cc3Cl)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226499 WGXXAXYQRCQXDX-UHFFFAOYSA-N 493.848 3.994 0 40 JHAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccc5C)CC4)ccn3n2)cc1C 67262309 CNZUHXOALMREQD-UHFFFAOYSA-N 469.589 3.827 0 40 JHAB O=C(NCc1ccccc1)NC1(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)CCCC1 70039100 XKXIYLCMHZYDMO-UHFFFAOYSA-N 463.504 3.831 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc(F)cc1 78480234 CKOASFLVIVZRQV-UMEGOILYSA-N 451.586 3.701 0 40 JHAB CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)C2=O)cc1 101503240 WTIQMIRHJQIOAJ-OAQYLSRUSA-N 486.450 3.715 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O 138794778 UEQMJCVNJKNITJ-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 140137769 IJKQTDHQNRIGFO-JDCXBEBJSA-N 462.571 3.505 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 216376242 QKUYHLCSJWHBAN-UHFFFAOYSA-N 487.025 3.692 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 222726310 OGBYZJPUMNXQRV-CQSZACIVSA-N 451.350 3.861 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223161009 OMEPSBWIKQRKME-ZEQRLZLVSA-N 492.601 3.653 0 40 JHAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)cc1 223267856 MOPPCICELTXTHL-MRXNPFEDSA-N 466.972 3.882 0 40 JHAB CCc1ccccc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223557290 KZQDNPSUKKELEM-UHFFFAOYSA-N 452.576 3.948 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 223997168 SKKCKVBLMYVZKQ-VWLOTQADSA-N 480.586 3.791 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224155443 JWMHBUSVOMOETB-XMMPIXPASA-N 495.645 3.858 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224346116 NMWQGFBPIGXURJ-JOCHJYFZSA-N 494.057 3.684 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224873315 YRKPUBDAHQWCEU-LJQANCHMSA-N 491.629 3.659 0 40 JHAB COc1ccc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c(OC)c1 225227713 HLVGGFIYVKMAIH-UHFFFAOYSA-N 475.611 3.681 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2C)c(C)c1 225251991 ZFRNKJPBLSWTCI-FQEVSTJZSA-N 466.559 3.982 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1OC 226057331 XMXSOARPNZWADP-UHFFFAOYSA-N 473.364 3.727 0 40 JHAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1)N1CCOCC1 257267094 MFYAUYUOAQBMJS-DEOSSOPVSA-N 477.026 3.881 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC(c2nccnc2Oc2ccc(F)cc2)CC1 257290944 QFAAYTQIRUYXBE-UHFFFAOYSA-N 463.513 3.659 0 40 JHAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c1 257290978 QFCAIWAZOKNUFW-SANMLTNESA-N 465.525 3.970 0 40 JHAB C[C@]1(O)CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@@H]1Oc1cccc(Cl)c1 257343105 ZRMVLOJMMHPZSU-UGKGYDQZSA-N 465.333 3.722 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1NC(=O)c1ccccc1 408558932 KOELWNJIKBDVCC-UHFFFAOYSA-N 483.565 3.988 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1 408636298 NQNHUWMLFLPVHF-UHFFFAOYSA-N 467.758 3.589 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)c1 408648484 YKYRRZTVDCLQDC-COPCDDAFSA-N 460.530 3.942 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408649091 ZJSCKTVHCCKNGA-LTSYSURUSA-N 490.943 3.918 0 40 JHAB CCc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)cc1 408657238 HAISGJCWTNOZFW-UHFFFAOYSA-N 454.523 3.962 0 40 JHAB Cc1cccc(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 408663013 NGZNVHSZEFWUCU-QCWVNVONSA-N 472.541 3.797 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)c1 408668064 QUQWFUWNOIPRGV-COPCDDAFSA-N 458.514 3.718 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5)C4)c3)C(=O)[C@H]2C1 408668111 QWHVKGJWFYVKOA-LEOXJPRUSA-N 458.514 3.799 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccccc1OC(C)C 408832960 RAEBYHRQTIFSAF-YJADQXIJSA-N 480.561 3.725 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1 408926656 VTYDALNKXSXSDL-UHFFFAOYSA-N 485.556 3.817 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(OC)c(OC)c2)cc1 409006207 YZAVSVIRNONLDG-UHFFFAOYSA-N 484.574 3.585 0 40 JHAB COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 409016779 IYWKDNAQWHZGHZ-CXUHLZMHSA-N 478.730 3.951 0 40 JHAB Cc1ccccc1CSCCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 409027836 TVELCZRXUVAUTL-UHFFFAOYSA-N 471.442 3.573 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1C 409149694 NQQXTXFYCXZUAM-KGENOOAVSA-N 467.547 3.515 0 40 JHAB CCOc1ccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1 409312162 JSYOJAGPNQWJME-UHFFFAOYSA-N 461.765 3.906 0 40 JHAB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409338763 ALAPIWCYRARMDC-JAIQZWGSSA-N 454.504 3.920 0 40 JHAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(F)cc2)cc1 409349261 VFHKKEAWEKTMAY-UHFFFAOYSA-N 450.438 3.947 0 40 JHAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1cccc(Br)c1 409389008 FZNMYYRCTIVAAT-UHFFFAOYSA-N 453.358 3.560 0 40 JHAB CN(Cc1cnc2n1CCOC21CCN(C(=O)c2cnc(Cl)cc2Cl)CC1)CC1CC1 1565556608 WXXOFALPICBBEM-UHFFFAOYSA-N 464.397 3.588 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(O)cc2)n1C[C@@H]1CCCO1 882521 JLRGJIOWGBGJCY-JXFKEZNVSA-N 450.564 3.900 0 40 JHAB COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccccc4-c4ccccc4)cnc32)cc1 1330834 JYWNZPVHVAAIRR-UHFFFAOYSA-N 451.486 3.897 0 40 JHAB COc1ccc(CCNC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc1OC 1636890 PFIKUISSICLTCV-STZFKDTASA-N 474.513 3.562 0 40 JHAB COc1cccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 3273098 BKPHIEKUSAUQRZ-DEOSSOPVSA-N 489.503 3.839 0 40 JHAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 4399706 RTNRVDIJOXSRAJ-HSZRJFAPSA-N 467.497 3.570 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 8715997 TZESHOCZBAGTLY-GFCCVEGCSA-N 498.479 3.959 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NCCc1c[nH]c2ccccc12 8952045 YVQKOEQLFIROJC-ZJSXRUAMSA-N 465.575 3.892 0 40 JHAB biogenic CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)cc1 9223874 PNUWTTYQSGPIOO-UHFFFAOYSA-N 472.538 3.745 0 40 JHAB COCCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 9255148 OCJVTSMUNXMHBN-UHFFFAOYSA-N 485.953 3.560 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)c4c[nH]c(C(=O)N5CCCC5)c4)c(=O)c3s2)cc1 9255417 YRINWKYDXKORKE-UHFFFAOYSA-N 462.531 3.581 0 40 JHAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccco3)C2)c1 9260740 FBSHSDCLHODVAO-FQEVSTJZSA-N 477.539 3.720 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 9262838 TXKDUIWZHDVJMV-UEEORIODSA-N 465.119 3.515 0 40 JHAB COc1ccc(OC)c([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)c1 9382266 NMADJTXPCVNSLB-HXUWFJFHSA-N 469.519 3.660 0 40 JHAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 9449940 NNGCORJVKFNZJD-QGZVFWFLSA-N 456.495 3.539 0 40 JHAB CCc1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1=O 9465452 JZRFBEWBTBAHLX-KRWDZBQOSA-N 475.998 3.679 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc21 9519584 SFNDFAOQVOGKDI-UHFFFAOYSA-N 495.523 3.941 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NS(=O)(=O)c3cccc(C)c3)c2)cc1 9613498 GERMLSJONBEQQU-UHFFFAOYSA-N 462.549 3.614 0 40 JHAB Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(c2)OCO3)c1 9646321 KYVXXWPPCCQYQK-JOCHJYFZSA-N 477.542 3.733 0 40 JHAB COc1cc(C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 9713121 CQJNKDHDRBLQJK-HHHXNRCGSA-N 474.557 3.761 0 40 JHAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)o1 9729628 UDMRYHSVJDRBOA-QAPCUYQASA-N 491.566 3.661 0 40 JHAB COc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)ccc1OCC(=O)N1CCOCC1 9737946 RFLDIFZWWKGNAH-UHFFFAOYSA-N 494.519 3.794 0 40 JHAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 9906140 BUVKFWXLRSIXSC-UHFFFAOYSA-N 488.510 3.895 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)N[C@H](C)c3ccccc3)nnc12 9968964 QRIMPWSSXVGIBH-LJQANCHMSA-N 461.566 3.669 0 40 JHAB CSCC[C@H](NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)O 12296432 TXQCLHAUCBVQDV-SFHVURJKSA-N 457.504 3.595 0 40 JHAB biogenic O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1CCN1CCOCC1 12343999 OEVROQLQKANDOI-FQEVSTJZSA-N 459.329 3.977 0 40 JHAB COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC 12361784 QUSTZCORJDFICV-OAQYLSRUSA-N 462.955 3.961 0 40 JHAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1 12414582 WIEOABJGYVPABX-UHFFFAOYSA-N 463.968 3.604 0 40 JHAB CC(=O)c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1 12507997 GEPYUYNEPJHLJX-UHFFFAOYSA-N 452.488 3.714 0 40 JHAB C[C@@H](C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12531877 IEHCLEQJDMHASW-CQDKDKBSSA-N 462.984 3.762 0 40 JHAB Cc1ccc(C)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)c1 12696237 YBOUTVXVMZUFGP-UHFFFAOYSA-N 457.577 3.700 0 40 JHAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1Cl 12736990 OUNJGCMNPQNDTP-UHFFFAOYSA-N 475.998 3.827 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](c1ccccc1F)c1nccn1C 12774851 WUGFDAIOBRKLEA-JOCHJYFZSA-N 470.570 3.562 0 40 JHAB CCn1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nc2sc3c(c2c1=O)CCCC3 12808364 MCPQGSPVKCGNSL-SFHVURJKSA-N 482.675 3.840 0 40 JHAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12899498 PEOFQQHFZSBZEW-UHFFFAOYSA-N 465.959 3.749 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2c(C)nsc2N)cc1 13015546 MGHMNSOYLIWBKX-LJQANCHMSA-N 450.520 3.577 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CCC(=O)NCc4ccc(CN5CCCC5)cc4)[nH]c(=O)c23)C1 13027880 KMDHCPIIANCNAH-QGZVFWFLSA-N 464.635 3.954 0 40 JHAB Cc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 13041229 QQTQXYBCLAJMNS-UHFFFAOYSA-N 486.512 3.586 0 40 JHAB Cc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1 13041230 FFGXQUSLLNLEMV-UHFFFAOYSA-N 486.512 3.586 0 40 JHAB CCOc1ccc(CN(C)Cn2nc3n(CCCOC)c(=O)c4ccccc4n3c2=S)cc1OC 13073708 NOEUEWURKQTQTB-UHFFFAOYSA-N 497.621 3.713 0 40 JHAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 13112488 AXJGAJNEPRBGSK-UHFFFAOYSA-N 465.557 3.827 0 40 JHAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1 13507944 DCBBSOUBYKAAFI-DEOSSOPVSA-N 478.524 3.767 0 40 JHAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 13672069 MYGYRBURASKCCT-UHFFFAOYSA-N 450.944 3.944 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1 13847063 MCGVBMMONYPPIY-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccc(Cl)cc2)cc1 14135473 ASZQHZDOORKNKP-UHFFFAOYSA-N 486.977 3.884 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccc(F)cc1 14730297 KHTSJEGUGJOSQA-DFQSSKMNSA-N 473.932 3.768 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1 14867970 WUIAOACWZQIQCL-UHFFFAOYSA-N 485.631 3.742 0 40 JHAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 15858093 KLKMBXCJGGKCQR-UHFFFAOYSA-N 487.453 3.538 0 40 JHAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCCN12 15990029 OOGVVLACMFNPTO-CMCWBKRRSA-N 470.356 3.839 0 40 JHAB COc1ccc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cc1S(N)(=O)=O 16205496 RJEAKUDEIYOHCB-UHFFFAOYSA-N 467.956 3.592 0 40 JHAB Cc1ccc(S(=O)(=O)N(CCN2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCCO3)cc1 16309986 HBPKJJKKNJNCII-UHFFFAOYSA-N 493.629 3.784 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)cc1 16942196 JRLZJAQFRUYRIZ-UHFFFAOYSA-N 469.910 3.692 0 40 JHAB Cc1cc(NC(=O)Cc2cccs2)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011711 MRHVOPMHBHEKBQ-UHFFFAOYSA-N 465.926 3.911 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 18082401 BVKWTDPJMPEXCZ-SGNDLWITSA-N 472.497 3.923 0 40 JHAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(N4CCOCC4)n3CC(C)C)c2C)cc1 19298847 LXFJSNJYYHFVTI-UHFFFAOYSA-N 483.642 3.612 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 19900207 QGZSRVQISPIELR-UHFFFAOYSA-N 479.602 3.519 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)Cc2ccccc2)cc1OC 20011243 ZSBGPSPKLJSCAH-UHFFFAOYSA-N 494.491 3.951 0 40 JHAB COc1cc([C@H]2CC(=O)c3cnc(N4CCN(c5ccccc5F)CC4)nc3C2)cc(OC)c1OC 20101950 HNZDODBXPWNLFY-QGZVFWFLSA-N 492.551 3.881 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1cccc(Cl)c1 20308310 UPQZZWGFTPOKND-JOCHJYFZSA-N 468.937 3.723 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCN(C)CC4)cc3c2)cc1Cl 20448186 MPZZREDUCVQPRP-UHFFFAOYSA-N 494.038 3.776 0 40 JHAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(C)cc1 20674556 UBHTVSSEGBNXJY-RTWAWAEBSA-N 488.510 3.542 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccc(F)cc3)CC2)cc1 21656998 ORFRWRSPIVFORH-UHFFFAOYSA-N 495.580 3.850 0 40 JHAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(Br)cc1 22798831 HPPJUKKQBAIZOX-MRXNPFEDSA-N 493.833 3.536 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 24256770 ADOQTPCGMBNIBG-UHFFFAOYSA-N 450.560 3.569 0 40 JHAB CC(=O)NCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)s1 24838789 MUCWLMACGNYWIN-UHFFFAOYSA-N 453.545 3.710 0 40 JHAB Cc1nc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C2CCCC2)c1C 25584564 OGSHVXVORONFNL-SFHVURJKSA-N 492.667 3.755 0 40 JHAB CNS(=O)(=O)c1ccc(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 26629444 VKAHJZFWVQKHRO-UHFFFAOYSA-N 455.483 3.918 0 40 JHAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)c12 32901392 GUFKPUOMADPCRB-UHFFFAOYSA-N 473.986 3.844 0 40 JHAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c3cc(OC)ccc3n(C)c2c1=O 33287490 INNIKDISKVTWEJ-UHFFFAOYSA-N 482.562 3.665 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccccc2)CC1 36370311 CSEFYVKZPKHWJA-NTKDMRAZSA-N 471.648 3.987 0 40 JHAB CCc1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 40068834 MQIUMQLPFGFWME-KNEUKCCGSA-N 460.640 3.605 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 43563448 LYIVDCCDLKARIB-NDBXHCKUSA-N 471.557 3.977 0 40 JHAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCCc5ccccn5)C4)nc23)cc1 49421319 DZBCSVQJYJSBQY-LJQANCHMSA-N 473.602 3.930 0 40 JHAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)CCn1cnc2ccccc21 57730894 ZPFCWJLQUBWKHA-QGZVFWFLSA-N 451.477 3.523 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 67219375 MYWCTIKOBADBMA-UHFFFAOYSA-N 488.935 3.915 0 40 JHAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccc(F)c(Cl)c1 72321282 ITXHZZSCOQYXKD-FYYLOGMGSA-N 469.900 3.587 0 40 JHAB biogenic,in-vitro COc1cccc2cc(C(=O)Nc3ccc(N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)nc3)oc12 72324752 AHGYNLDSGIJTOP-AEFFLSMTSA-N 456.502 3.874 0 40 JHAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c4ccccc34)c(=O)n2[C@H]1c1cccs1 98086660 ZXALFFWNTOLUMW-WLJFKGHSSA-N 476.579 3.632 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1 100893597 MLAQLZSKAUFZPB-POAQFYNOSA-N 450.354 3.654 0 40 JHAB COc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Cl)s4)CC3)C2=O)cc1Cl 101490527 GLQPLFSDEPICRC-INIZCTEOSA-N 454.379 3.513 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(=O)c(Cc2ccccc2)c1O 101800960 DSACCXRFMBKMPA-UHFFFAOYSA-N 465.575 3.642 0 40 JHAB O=C1[C@H](C(Cl)(Cl)Cl)O[C@@H](C(Cl)(Cl)Cl)N1[C@H](O)C(Cl)(Cl)Cl 104158479 GBGLACKAEBTYTD-WQYVBXBLSA-N 469.190 3.969 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223012085 MGPJUPNBHNYUHE-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 223033239 FICKUTUMZBIXTA-FQEVSTJZSA-N 463.578 3.705 0 40 JHAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223071388 WSUDPFFZRFNRKW-VGSWGCGISA-N 472.607 3.759 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 223187102 VOBXDLUFZOZPIA-UHFFFAOYSA-N 482.584 3.632 0 40 JHAB CCCSc1nnc(NC(=O)CCCN(c2ccc(OCC)cc2)S(C)(=O)=O)s1 223245722 OHUSCXBCAAZVSA-UHFFFAOYSA-N 458.631 3.624 0 40 JHAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225009827 QRJYYNQSZMRIFY-CQSZACIVSA-N 472.394 3.623 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 225110174 XIGWZHRAKWHJCU-SFTDATJTSA-N 487.666 3.655 0 40 JHAB O=C(CCc1nc(-c2cccnc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225834852 LYTTWWJZKVSYMV-UHFFFAOYSA-N 453.546 3.998 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccccc2)cc1OC 226011852 DXMDQHODBUNLIY-UHFFFAOYSA-N 468.575 3.600 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 226403143 RYIVNMWRLJRPKY-FKKSXTGDSA-N 460.530 3.879 0 40 JHAB Cc1nc2ccccn2c1-c1nnc2sc(CCCCCN3C(=O)c4ccccc4C3=O)nn12 227143936 VAIKQWVHTUTKFS-UHFFFAOYSA-N 471.546 3.818 0 40 JHAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccc(F)cc3F)C2)CC1 257221198 DNXZKDSNWOAOPM-SANMLTNESA-N 489.538 3.569 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)C[C@@H]3C[C@@H]21 257247817 JAQPKAQZWVNVCW-IEUDEEBGSA-N 467.518 3.635 0 40 JHAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COC[C@@H]4CCCO4)C[C@H]23)cc1 257253875 KAPTZAFCROMQDD-FICKONGGSA-N 464.606 3.707 0 40 JHAB Cc1cc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)s1 257316566 VGCDZPNDABGMHS-VWLOTQADSA-N 492.085 3.832 0 40 JHAB O=C(c1ccccc1CN1CCOCC1)N1CCC2(CC1)CO[C@H](Cc1cccc(F)c1)C2 257344713 ZYJULOIHEBTMGC-XMMPIXPASA-N 452.570 3.912 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)c(C)c1 408616184 WZANENQXTKPQKW-IBGZPJMESA-N 461.518 3.583 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(Cl)c1 408636719 UENSQMTXFHGVOD-UHFFFAOYSA-N 488.993 3.549 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 408651371 DHGTZWFHQNELCB-OAHLLOKOSA-N 475.339 3.555 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 408666886 TVGDXKRRABVJQR-NRFANRHFSA-N 494.544 3.771 0 40 JHAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 408713872 BNZJJXOHFYTEAK-UHFFFAOYSA-N 491.013 3.967 0 40 JHAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(Br)c1OCC(N)=O 408804463 ADJMOKDQIGGTAL-UHFFFAOYSA-N 495.350 3.614 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)cc1C 409055822 FGKRQRXNOXTFQP-UHFFFAOYSA-N 481.622 3.958 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)C2CCCCC2)cc1OC 409061191 XWBMNVDNJCDQGY-UHFFFAOYSA-N 468.522 3.944 0 40 JHAB COc1cc2nn(-c3cc(C)c(I)cc3C)nc2c(Br)c1N 575414794 JNCVWIRSESRKLT-UHFFFAOYSA-N 473.112 3.995 0 40 JHAB Cc1c(CCC(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)cnn1C 643559276 AOGXHLRMYAHRBP-AREMUKBSSA-N 452.599 3.653 0 40 JHAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1Br 675544 JEVPCNASHDCCKR-UHFFFAOYSA-N 470.414 3.521 0 40 JHAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccco2)cc1 870667 GDUCXWWPYGACBB-HXUWFJFHSA-N 463.515 3.597 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NC[C@@H]3CCCO3)cc2c1 879321 NYJKOQYCADXOGM-QFIPXVFZSA-N 451.592 3.983 0 40 JHAB Cc1cccc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12 913603 QZUBQAOEKUDQLQ-UHFFFAOYSA-N 454.548 3.741 0 40 JHAB CCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(Cl)cc2)c2ccccc21 2266421 IQTCQVHLPQLCJU-GOSISDBHSA-N 461.905 3.682 0 40 JHAB O=C(O)CCCCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 2638935 ZLMHEUDMYUZIJB-UHFFFAOYSA-N 471.604 3.789 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)C(=O)NC(N)=O 2660631 QCRNHRPGTGZTHC-OAHLLOKOSA-N 460.515 3.854 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(C(F)(F)F)c1 3244939 YBDVPAZZMAZFKM-UHFFFAOYSA-N 455.454 3.920 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3438079 FDTMEFGQKVNWPB-UHFFFAOYSA-N 480.970 3.709 0 40 JHAB CCCCCOC(=O)[C@@H](CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 4119343 OZBPGJQOEPDUKS-JOCHJYFZSA-N 476.529 3.851 0 40 JHAB COc1cccc(-n2cnnc2SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 8720363 VEVQVUYFFJXWFP-UHFFFAOYSA-N 477.512 3.736 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(C)cccc23)c1 8877847 RRFIVXLACZXMEM-MBSHLRGSSA-N 455.580 3.530 0 40 JHAB biogenic C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C 8902119 PGWXJOUWPKPRBY-AWEZNQCLSA-N 471.970 3.904 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCc2cccnc2)C(=O)[C@]31C 8918429 ZMUDURJVHKHGAQ-NDEPHWFRSA-N 495.539 3.742 0 40 JHAB biogenic O=C(c1cccs1)c1ccccc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9386197 AVLIPMIXWJWUSS-UHFFFAOYSA-N 472.563 3.655 0 40 JHAB COC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3OC)ccc2C)o1 9494709 ILHGLLWQMBDOFL-UHFFFAOYSA-N 473.503 3.565 0 40 JHAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9516594 XZECAXYZLXLOSJ-UHFFFAOYSA-N 482.433 3.829 0 40 JHAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9579336 NGXKFJJVKBMNLH-NRFANRHFSA-N 462.015 3.691 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@]23CCC(=O)N2c2ccccc2S3)c1C 9633460 IBVLSCSLSXYGPD-QKFKETGDSA-N 456.520 3.552 0 40 JHAB COc1ccc(CCNc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1OC 9635086 MDHJLCPXIPMWKU-UHFFFAOYSA-N 489.619 3.503 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCC12CC3CC(CC(C3)C1)C2 9661765 IWUNFKHDDUKNMG-UHFFFAOYSA-N 499.633 3.657 0 40 JHAB Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(C)s1 9956017 JZGYWLSVGGKRDP-UHFFFAOYSA-N 488.553 3.880 0 40 JHAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1 10021142 YQHODUFNQBWLSN-FOCLMDBBSA-N 464.543 3.734 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)nnc12 10266774 AYCGIOKWGNIZHJ-LNLFQRSKSA-N 498.653 3.977 0 40 JHAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)OC(=O)CNC(=O)c1ccccc1 11080405 STWBCIULOIHZEH-INIZCTEOSA-N 480.542 3.892 0 40 JHAB COc1cccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)N(C)C)c1 11603931 OLZSTMZBAUTSJV-JOCHJYFZSA-N 488.426 3.729 0 40 JHAB CCCOc1ccccc1C(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 11914053 KZNNCXBMBPCQAG-CQSZACIVSA-N 456.358 3.660 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1 12489724 YMFLDRPTNQWGHR-NTKDMRAZSA-N 495.576 3.687 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cccc(OC)c1OC 12517505 XXNYRKPVCKAADY-NRFANRHFSA-N 470.547 3.748 0 40 JHAB O=C(CCCOc1ccc(Br)cc1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 12777555 FRRQFCGPDOKWLX-OAQYLSRUSA-N 465.363 3.937 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 12781781 DEEIWJJIDXVLMI-OAHLLOKOSA-N 485.631 3.654 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 12976085 DQCHFXJAUWPIPB-DEOSSOPVSA-N 469.632 3.893 0 40 JHAB CNc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1 13127764 CBXUSBAMOSOXME-UHFFFAOYSA-N 468.608 3.760 0 40 JHAB CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccc(OC)c1 13145567 HTFMBKZYWPEQFP-UHFFFAOYSA-N 478.578 3.502 0 40 JHAB COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c1 13504877 OQIOVHJWHRFYFN-SANMLTNESA-N 488.567 3.789 0 40 JHAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 13674346 PTKILMWGEMIOFS-UHFFFAOYSA-N 485.389 3.600 0 40 JHAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 14241940 AMWNWTUSIDMVCZ-LFPIHBKWSA-N 484.528 3.748 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1C(=O)N1CCC(C)CC1 14396741 KJDYUNPQQIKNLO-UHFFFAOYSA-N 462.637 3.779 0 40 JHAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)cc21 15781429 MUMHSQFTJHYRFQ-UHFFFAOYSA-N 479.624 3.574 0 40 JHAB COc1ccccc1NC(=O)COc1cc(Br)c(/C=C2\SC(=N)NC2=O)cc1OC 15932068 YTUFTGBYTOXCMQ-IUXPMGMMSA-N 492.351 3.622 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)N2CCOCC2)cc1 15996492 XCWPHMWQBIQEBL-QHCPKHFHSA-N 468.985 3.954 0 40 JHAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(OC)cc4)no3)c2=O)cc1 16840011 HBHBKZXXLQUJOL-UHFFFAOYSA-N 460.490 3.838 0 40 JHAB COc1ccc2cc(CN(C)C(=O)COC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)ccc2c1 18545706 CVXDEBFPIMAQKS-JOCHJYFZSA-N 483.952 3.803 0 40 JHAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 19162572 OMORLMJAHRFPNV-UHFFFAOYSA-N 487.666 3.913 0 40 JHAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 19236422 NJNDACNRTMEMKJ-VWLOTQADSA-N 469.593 3.850 0 40 JHAB C[C@H]1Cc2cc(C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)ccc2N1S(C)(=O)=O 20009300 HDTQSITZIQHFED-AWEZNQCLSA-N 486.981 3.905 0 40 JHAB COc1c2c(cc3c1[C@H](CC(=O)c1ccc(I)cc1)N(C)CC3)OCO2 20758253 VYGSFFKYPSVJSD-HNNXBMFYSA-N 465.287 3.831 0 40 JHAB biogenic O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(SC(F)(F)F)cc1 22576023 VKGMJTULYLRPPB-UHFFFAOYSA-N 453.486 3.784 0 40 JHAB Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc23)N2CCOCC2)c2ccccc2n1 23107700 SUJJGUPOKFYOLS-SANMLTNESA-N 468.557 3.825 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3nc(O)c4oc5ccccc5c4n3)CC2)cnn1-c1ccccc1 24583594 DUTWDEBBMUECPJ-UHFFFAOYSA-N 488.935 3.603 0 40 JHAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccccc2CN2CCCC2)cc1 24652069 BESTWVASJGYWNB-UHFFFAOYSA-N 451.596 3.919 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)C2=O)cc1C 25637887 QNQFWBAPLGKGTF-WHLCRQNOSA-N 485.540 3.705 0 40 JHAB CCOc1ccc(-n2nnnc2SCC(=O)c2cc(Br)c(OC)cc2OC)cc1 26441480 JGUDCMPQWFIPJY-UHFFFAOYSA-N 479.356 3.816 0 40 JHAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)c1 28416167 ITWGDJHFGCMWLU-NRFANRHFSA-N 460.937 3.963 0 40 JHAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)C1=O 29614769 FYYLYCKUPNZAJR-UHFFFAOYSA-N 470.549 3.640 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCc2ccccc21 30754750 UIJFANXWKKDGHS-UHFFFAOYSA-N 463.397 3.580 0 40 JHAB O=C(c1cccs1)N1CCN(C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 32721128 SKCTWKFVVZSQJA-QFIPXVFZSA-N 472.557 3.951 0 40 JHAB O=C1N[C@H](c2ccc(F)c(Br)c2)C(=O)N1C[C@@H](O)COc1cc(Cl)ccc1Cl 32932983 FVHBVESOGWXVPE-BDJLRTHQSA-N 492.128 3.928 0 40 JHAB NC(=O)[C@H]1C[C@H](O)CN1c1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 33010948 HVWZBQOMCXQDGC-SWLSCSKDSA-N 461.012 3.551 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 38757255 ZOZZPGXUJZUXHA-AWEZNQCLSA-N 481.405 3.958 0 40 JHAB CCc1nn2c(ncc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccccc1 40387919 DKVJAJXFARJQRQ-UHFFFAOYSA-N 490.523 3.971 0 40 JHAB COc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1 59502325 AFQCYRLHSMCEOK-UHFFFAOYSA-N 476.485 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3c(F)cccc3F)Oc3ccccc32)cc1 64986322 RTUQIPPPWLWYOG-HXUWFJFHSA-N 460.458 3.568 0 40 JHAB C[C@H](NC(=O)CN1CCC(C(=O)NCCc2ccccc2F)CC1)c1ccc2c(c1)CCCC2 69950979 NRZGAQNKIUMNRK-FQEVSTJZSA-N 465.613 3.953 0 40 JHAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)NCc1ccccc1Cl 85644510 DAPCNZSDIZACFQ-UHFFFAOYSA-N 459.893 3.806 0 40 JHAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@H]4C[C@H]4c4ccc(OC(F)F)cc4)c3)cc21 95945805 XCSDNKHNPJVGCL-OALUTQOASA-N 450.445 3.816 0 40 JHAB O=S(=O)(c1ccccc1)[C@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 96369130 IHQNFIZBNPBWBI-AWEZNQCLSA-N 453.891 3.596 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3C(=O)S/C(=C\c4ccc(Cl)cc4)C3=O)C2=O)cc1 100859896 NSSMNSZVGPFDQT-PBXDPIQXSA-N 484.917 3.885 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCC(C)C)CC2=O)cc1 137534042 BTYJTRFMVDOJAE-QGZVFWFLSA-N 457.958 3.791 0 40 JHAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)cc1 205872836 GVXGVNZVOKPQEV-XSFVSMFZSA-N 466.515 3.573 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223641035 BABJXYBUUGDDSH-QFIPXVFZSA-N 493.629 3.744 0 40 JHAB CC(C)Oc1cccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1 223722667 ZXNUFZDJOJYPBE-UHFFFAOYSA-N 462.612 3.733 0 40 JHAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 223844035 DBVPOCJFYOWCMM-GOSISDBHSA-N 486.615 3.547 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 223904310 ANLGJHYVTJQIRM-UHFFFAOYSA-N 498.601 3.711 0 40 JHAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)c2ccccc2O1 223905426 QLDBUWQTRJMRRX-LJQANCHMSA-N 474.579 3.770 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 223974821 APXKVTKPXZWGPK-HNNXBMFYSA-N 451.336 3.911 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)s2)cc1 224005369 FSAFPGHAGFRHQQ-OAHLLOKOSA-N 460.581 3.624 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC 224406138 NWZFWIDQGCSFLK-GOSISDBHSA-N 478.611 3.916 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224985719 ZSHBJSUDIREKHK-NHCUHLMSSA-N 487.666 3.908 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225407211 ZFPRNWUEYUNVQP-IBGZPJMESA-N 494.057 3.666 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)s2)cc1 225493708 SITNCTFZCNWLEF-UHFFFAOYSA-N 481.397 3.681 0 40 JHAB O=C(NCCSCc1ccccc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225547374 LJMYCJLINPMAQE-INIZCTEOSA-N 471.019 3.929 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225560689 SPHDOELUXLIQBO-SFHVURJKSA-N 494.057 3.610 0 40 JHAB CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257259089 KWUBKUKSSFCFDD-GQHGPVMZSA-N 478.589 3.605 0 40 JHAB Cn1cc(-c2cc(C(=O)N3[C@@H](Cc4ccccc4F)C[C@H]4NC(=O)CCCC[C@@H]43)ccn2)cn1 257293464 QPNIRWKWXONYGC-ZTCOLXNVSA-N 461.541 3.506 0 40 JHAB CCc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 260902647 UMTXUPDUAYEKGZ-OAHLLOKOSA-N 461.609 4.000 0 40 JHAB COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1 408574156 CQAOMZNVBFVMGF-IBGZPJMESA-N 491.519 3.521 0 40 JHAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408586721 BMTQTBLETKCHTP-UHFFFAOYSA-N 478.929 3.984 0 40 JHAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccccc1Br 408597441 ZROMTUMPWKTXKJ-NSHDSACASA-N 495.428 3.739 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(OC)ccc3OC)cc2)c1 408604931 MFJBZADHRPVQDB-UHFFFAOYSA-N 472.519 3.531 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(NC(C)=O)cc1 408623462 RAXXIYVSPMTLGA-UHFFFAOYSA-N 495.601 3.834 0 40 JHAB 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)cc1 408640869 KBFGLBYAPHKREY-QCWVNVONSA-N 472.541 3.797 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)CC1=O 408667059 PZYMUWNADPJLPJ-ZGHRCLOFSA-N 488.540 3.745 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408667132 QFUCOEXZKJADEX-COPCDDAFSA-N 458.514 3.718 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OC)cc2)cc1 408669044 VVPWHNDOPNLAQZ-UHFFFAOYSA-N 470.522 3.943 0 40 JHAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408670175 WUKKLFDTLUAUNP-KNQAVFIVSA-N 480.561 3.807 0 40 JHAB Cc1cccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1C 408670772 XDTIGSVFLJTYFC-XQOSCOKLSA-N 494.547 3.677 0 40 JHAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671981 YOBRWUDTYVEPAS-XDQNADNFSA-N 467.349 3.531 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 409211851 OMJDXOGZTOANHN-UHFFFAOYSA-N 457.987 3.792 0 40 JHAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409354014 WLKUFKGJEVBTEU-UHFFFAOYSA-N 481.622 3.635 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2c(C)cccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 409370304 OMJOZQHCIDYLSC-UHFFFAOYSA-N 480.590 3.966 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 409408904 FACDRDWKXBSMHA-UHFFFAOYSA-N 453.539 3.897 0 40 JHAB O=C(NCc1cccnc1)c1ccc2c(c1)[C@H](C1CCN(C(=O)c3ccccc3)CC1)C(=O)N2 585113196 AGCXMZBSNGMTET-DEOSSOPVSA-N 454.530 3.600 0 40 JHAB Cc1ncc(S(=O)(=O)N2CCO[C@H](c3cccc(Nc4ncc(Cc5ccccc5)s4)n3)C2)[nH]1 585263426 JBLYJACUKRTPDV-FQEVSTJZSA-N 496.618 3.666 0 40 JHAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cccnc2)CCO1 585283213 CIJKMBZSIJOFBV-MHZLTWQESA-N 477.536 3.560 0 40 JHAB Cc1ccc2oc(C(=O)N3CCO[C@@]4(CCCCc5ccccc5OCCNC4=O)C3)cc2c1 643556490 KMZFMDOJLYQSGT-MHZLTWQESA-N 462.546 3.874 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(F)ccc3F)CCO2)C1=O 643557567 UMALAPSJAJCKPE-SANMLTNESA-N 472.532 3.830 0 40 JHAB COc1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2)c(Br)c(OC)c1OC 1788397 VSAHERSYSNCMCP-UHFFFAOYSA-N 458.692 3.924 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3216441 FJCOAVWNVGNWJS-UHFFFAOYSA-N 479.484 3.713 0 40 JHAB Cc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C(C)C)cc1Cl 3400073 XDYMDSZAYIQRLC-UHFFFAOYSA-N 468.978 3.823 0 40 JHAB OCC(CO)(CO)NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 3628223 HPMBBGJAHXMHII-RUZDIDTESA-N 496.607 3.795 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccccc2C)cc1OC 3644609 XEYHTVGSNAZGNL-JOCHJYFZSA-N 466.559 3.767 0 40 JHAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1 4092026 LXAHXOJRBGJHAG-DEOSSOPVSA-N 487.000 3.729 0 40 JHAB Cc1ccc2cc(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2c1C 6410276 UHIVPABNWHHKQJ-JOCHJYFZSA-N 450.587 3.645 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(OC)c3)n2CC)cc1 6878355 LYHHEMACFWYOOY-UHFFFAOYSA-N 470.551 3.793 0 40 JHAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1 8399990 QQYQCSAGSWMXBM-UHFFFAOYSA-N 488.660 3.623 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccc(OC)cc1 8776025 ZKKHGORUZMTSJZ-UHFFFAOYSA-N 452.540 3.654 0 40 JHAB COc1ccc(CN(C)C(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1F 8824503 OBNFYLDMOQUOET-FMIVXFBMSA-N 476.570 3.689 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 8825893 ILBZCLTXPRSFRA-KRWDZBQOSA-N 479.591 3.528 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(CSc2nnc[nH]2)cc1 9126880 CPXTUWIJFITACC-UHFFFAOYSA-N 472.577 3.607 0 40 JHAB CCCn1c(CSc2nnc(-c3cccnc3)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9201473 UVTWFZBZWOQJAE-UHFFFAOYSA-N 497.650 3.977 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc1 9384436 GEQCXOLRIQZJTF-INIZCTEOSA-N 458.561 3.853 0 40 JHAB Cc1cc(Cl)cc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12 9427416 OWBPWJQMGARRLD-UHFFFAOYSA-N 451.957 3.531 0 40 JHAB CCc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1 9460848 NULNEJKGPRBWTH-DEOSSOPVSA-N 485.650 3.738 0 40 JHAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1-n1cncn1 9497123 FKQKTKTVEPSBQU-UHFFFAOYSA-N 453.959 3.854 0 40 JHAB CCCCn1c(N)c(N(C(=O)c2ccc(COc3ccccc3)o2)C2CCCC2)c(=O)[nH]c1=O 9499797 DAQVIZRMTMPILD-UHFFFAOYSA-N 466.538 3.680 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9515990 SBAKVTURQOQPLE-JOCHJYFZSA-N 497.548 3.878 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 9618955 PBAXWTJZMSDHTM-UHFFFAOYSA-N 490.585 3.632 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1)N1CCCC1 9638954 QWTRGLQYVSFCGM-IBGZPJMESA-N 477.633 3.607 0 40 JHAB CCn1c(SCc2cc(C)ccc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9700771 ZBFXVOLZHJCYGO-UHFFFAOYSA-N 461.609 3.686 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9793089 YOELVTICPYXRQA-RUZDIDTESA-N 493.951 3.521 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9815852 MCPGSENEFFCQKG-OAQYLSRUSA-N 483.569 3.602 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)C2CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9876495 RPZATWVBICDRDZ-LBPRGKRZSA-N 453.358 3.787 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)SCC(=O)Nc2ccc(C)cc2)cc1 10571020 FXDBXUSQKTWDAY-HZPDHXFCSA-N 457.552 3.584 0 40 JHAB C[C@@H]1Cc2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3ccccc3)c(=O)c2S1 11726624 FERDOMXBDIJGJB-OAHLLOKOSA-N 455.580 3.876 0 40 JHAB Cn1c(=O)c2c(SCC(=O)Nc3cccc4ccccc34)nc(-c3cccs3)nc2n(C)c1=O 11758296 FDPTYQQVWAZSHV-UHFFFAOYSA-N 489.582 3.640 0 40 JHAB CCCCCOc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCOCC2)c2ccccc23)cc1 12419862 FOXQJRBHHIKDQM-AREMUKBSSA-N 481.618 3.825 0 40 JHAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1ccc(N(C)C)cc1 12509223 RFZZECZZOJJCMM-KRWDZBQOSA-N 451.596 3.647 0 40 JHAB C[C@@H]1CCC[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)[C@@H]1C 12545505 KRTUUZUIVXUORP-REHUZNOOSA-N 455.624 3.752 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ncnc3scc(-c4ccccc4)c23)c1 12658589 URWGFYIUANRAAV-UHFFFAOYSA-N 468.560 3.626 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1cccc(F)c1 12901749 PESMLMQWCIOGMM-QFIPXVFZSA-N 490.000 3.990 0 40 JHAB CCCCN(C(=O)c1ccc(SCc2cscn2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12933231 JKXRDVGAEVTRCM-UHFFFAOYSA-N 487.651 3.971 0 40 JHAB CC(C)c1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13038404 DMXBIZOLAKZVGB-UHFFFAOYSA-N 469.529 3.774 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1 13098004 CRHSPDIGGUBTPP-ACRUOGEOSA-N 469.651 3.873 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 13499646 UUFFALOFURMLER-QFIPXVFZSA-N 480.613 3.981 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(OC(F)F)cc2)NC(=S)N1c1ccccc1 13684299 CUMODTAOJFPLAW-HXUWFJFHSA-N 459.518 3.857 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14104142 QCKNBPIBMJGQEZ-WBVHZDCISA-N 463.397 3.828 0 40 JHAB COc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)OCO5)c(=O)c23)cc1OC 14163874 NADLCKNOJBFEDV-UHFFFAOYSA-N 450.472 3.754 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N3CCC[C@@H]3c3cccs3)c2c1 14241663 ISKWAHPIZQUQCI-LJQANCHMSA-N 459.593 3.597 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1 14276929 QIWLKSXKVNZMAN-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4F)o3)CC2)c1 14343744 RQPVIJSSYQHPFU-UHFFFAOYSA-N 471.554 3.563 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 14412342 PBXYEIGINQCZLH-UHFFFAOYSA-N 482.558 3.634 0 40 JHAB O=C(CNc1cccc2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 15086292 UQMMFPTYAZREAQ-UHFFFAOYSA-N 459.955 3.565 0 40 JHAB COc1cc(/C=C2/N=C(c3cccc(I)c3)OC2=O)cc(OC)c1OC(C)=O 16321782 NUYRUIJWGNSYHE-VIZOYTHASA-N 493.253 3.578 0 40 JHAB Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)s2)cc1 16695617 LANDEZGQJLANHP-QFIPXVFZSA-N 467.576 3.545 0 40 JHAB COc1cccc(NC(=O)Cn2nc(Cn3nnc4ccccc43)n(-c3ccccc3)c2=S)c1 16769490 OGAGOZASWPPBDY-UHFFFAOYSA-N 471.546 3.844 0 40 JHAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nc4ccccc4c(=O)n3C[C@@H]3CCCO3)ccc21 16808317 VLDKTTCCHIJQBD-UZLBHIALSA-N 477.586 3.848 0 40 JHAB COc1ccc(-c2cc(C(=O)NCc3cccs3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992855 LREDVBUSCQLXMP-QGZVFWFLSA-N 496.614 3.766 0 40 JHAB CCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)cc1 18271593 YXIUOSPXMPUJID-HSZRJFAPSA-N 489.597 3.832 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)c(C)c1 20004987 VDGTYSDCVPWRCE-QHCPKHFHSA-N 454.567 3.957 0 40 JHAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308093 SZRSPVRQWMDKEK-QHCPKHFHSA-N 466.509 3.598 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 20460803 IDQAVERMSPYFTO-BVZFJXPGSA-N 496.585 3.846 0 40 JHAB O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 20518291 OKMGBHOGLSELNQ-BVTUPMQUSA-N 484.883 3.663 0 40 JHAB CCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2C1 21881895 SYLKJLGJOSOMQX-UHFFFAOYSA-N 482.631 3.520 0 40 JHAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc2ccccc12 22909269 RCDWHGPEPYAJSR-UHFFFAOYSA-N 492.645 3.728 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](CC(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC 22929981 VEARZBYSZXFPRO-DEOSSOPVSA-N 478.641 3.838 0 40 JHAB COc1ccc(OCCN2CCN(CCC(=O)Nc3ccc(Br)cc3F)CC2)cc1 22934208 DYVWKWILFICKIW-UHFFFAOYSA-N 480.378 3.622 0 40 JHAB COc1cccc(-c2nc(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)cs2)c1OC 23634378 JTZCPZPTTISZST-UHFFFAOYSA-N 463.515 3.840 0 40 JHAB COc1ccc(OCCN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1 23640907 KOLBFRWRTMRNFN-UHFFFAOYSA-N 497.599 3.839 0 40 JHAB O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)NCc1ccc(CN2CCOCC2)cc1 23881484 DAOYRVBATRNAEO-UHFFFAOYSA-N 474.557 3.571 0 40 JHAB CN(CC(=O)N(Cc1cccc(Br)c1)C1CC1)S(=O)(=O)c1ccc(Cl)cc1 25089706 ZZVFZVSWPBNJGH-UHFFFAOYSA-N 471.804 3.914 0 40 JHAB CCc1nc(C)c2c(C)c(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)sc2n1 25906641 VXPQGFVQQMLBID-UHFFFAOYSA-N 464.638 3.515 0 40 JHAB CCOC(=O)c1ccc(N2CCN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)CC2)nc1 30437721 YVSJINJLBULXLF-CQSZACIVSA-N 452.338 3.681 0 40 JHAB Cc1ccc(Sc2ccc(NC(=O)Cn3c(=O)c(N4CCCCC4)c(N)n(C)c3=O)cc2)c(C)c1 32810221 OJJXTRMDOHFNJA-UHFFFAOYSA-N 493.633 3.526 0 40 JHAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccc(OC)cc3)nnc12 33255050 JAFPRKPGJXXEMX-UHFFFAOYSA-N 457.943 3.847 0 40 JHAB CCOc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)cc1 33309898 IMLKWZCTYUGBKY-UHFFFAOYSA-N 479.606 3.941 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 35203211 VEMOKKYKACUYSI-QGZVFWFLSA-N 467.595 3.766 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 35380019 QVJOCDJRNJQOPY-RUZDIDTESA-N 491.613 3.939 0 40 JHAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(OCc2ccccc2)cc1 36602056 VAEOTALDIOQQKO-OAQYLSRUSA-N 473.485 3.648 0 40 JHAB CCOc1ccc(I)cc1[C@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1 36612642 ZCVRTTKOVLHTAA-LJQANCHMSA-N 491.329 3.634 0 40 JHAB CCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21 38828143 VVUQBDJNYXGPAW-OAQYLSRUSA-N 485.588 3.856 0 40 JHAB O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCC(N2CCNC2=O)CC1 40156033 ZHEFXLWAXPJBGG-UHFFFAOYSA-N 463.969 3.882 0 40 JHAB CCOc1ccccc1NC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(COC)nn2c1C 40372687 XGUQXIUCQWWUOQ-UHFFFAOYSA-N 477.521 3.914 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1ccc(Cl)cc1 41089522 ZKVRUPZJHKRXMX-UHFFFAOYSA-N 467.865 3.867 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(-c2nc(C)n[nH]2)cc1 58107199 KPKMIIKOSLACAU-UHFFFAOYSA-N 467.485 3.837 0 40 JHAB CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)Cc1csc(-c2cccc(Br)c2)n1 58209251 FYOSJGITIAXKPY-HNNXBMFYSA-N 468.442 3.931 0 40 JHAB COc1cc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)nc2)cc(OC)c1OC 62006693 LRZIIVRODKFEJO-UHFFFAOYSA-N 462.911 3.846 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)[C@H]1CS(=O)(=O)c2ccccc21 62640141 IWNXZIGTDCYXRT-SFHVURJKSA-N 491.418 3.502 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12 64590663 DOVFCLOUYNZFCC-UHFFFAOYSA-N 481.559 3.877 0 40 JHAB COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c(OC)c1 67236642 XDECFHZBEIEHFS-UHFFFAOYSA-N 450.520 3.770 0 40 JHAB Cc1ccc(C)c([C@@H]2NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C3=C2C(=O)OC3)c1 67288768 FHSFARFOHGQOQN-FQEVSTJZSA-N 470.323 3.582 0 40 JHAB CCCN(CCC)C(=O)Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O 67289227 FZBZHPOPYFDNLQ-UHFFFAOYSA-N 459.344 3.976 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)NCc1ccc(F)cc1 67292020 LWAZQUHVNSQLFO-UHFFFAOYSA-N 471.488 3.608 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)N[C@@](C)(c3ccco3)C1=O)CC2 102543344 YJZDCXLTNMCWIF-BVAGGSTKSA-N 461.518 3.669 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 103530081 JJHRXZGFKLPUEV-FVJVTNMWSA-N 453.901 3.527 0 40 JHAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1O 106755731 NYGBLRXNJQYJLR-SXGWCWSVSA-N 469.357 3.602 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223551560 BRAMNXJWVQGCDL-JOCHJYFZSA-N 493.629 3.744 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 223661511 OEOMXJKUURNNOD-GOSISDBHSA-N 462.587 3.719 0 40 JHAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223670614 JQLXRFGABLOZSA-FCHUYYIVSA-N 465.531 3.884 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223697872 ROBKLPRTKAPZOT-GOSISDBHSA-N 494.057 3.783 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224659713 DJZBXBZEKOLFFS-HXUWFJFHSA-N 473.639 3.520 0 40 JHAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)c1 257247387 IYUWNUUVUZBZSJ-UHFFFAOYSA-N 459.550 3.829 0 40 JHAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2CCC[C@H](Cc3ccc4[nH]ncc4c3)CC2)C1 257281974 ORTOYXPNZDMBMS-RBBKRZOGSA-N 474.609 3.639 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260773031 IBIXFCVLQBXJLV-JOCHJYFZSA-N 499.677 3.854 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2OC)cc1C 408553422 WFPUIMJRJLXTSQ-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408556004 BSRPAXHCUUGZTB-NSHDSACASA-N 450.866 3.981 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 408665764 XCGINBCSTWQVOC-UHFFFAOYSA-N 476.913 3.814 0 40 JHAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409068163 KIUOZQSLRZTQRK-VTPLCQIWSA-O 452.893 3.504 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)CC1 409408743 DQOPGAXIOFVQGH-UHFFFAOYSA-N 479.986 3.672 0 40 JHAB Cc1ccccc1NC(=O)[C@@H]1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 587997501 MMFVUOSYSCQLQX-QHCPKHFHSA-N 453.498 3.821 0 40 JHAB CCCCc1ncc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)[nH]1 643566296 HCUHONVIPPCIDO-OAQYLSRUSA-N 495.668 3.832 0 40 JHAB CC(C)CN1CCCN(C(=O)CN(C)C)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1 643572892 NWHJFQGSZQLMAS-UHFFFAOYSA-N 483.632 3.510 0 40 JHAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCCO4)c1 2687802 UBHJOUIQIHDAIX-UHFFFAOYSA-N 484.508 3.959 0 40 JHAB O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1 2708015 ROBUBRPOHAZESY-AIFSHUDHSA-N 476.579 3.820 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21)Nc1ccc(Cl)c(Cl)c1 2787056 JSOILPXPWOPUOV-CVEARBPZSA-N 497.136 3.688 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1 4109460 JJXQTXAWLBJBIQ-UHFFFAOYSA-N 477.346 3.992 0 40 JHAB CCOCCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6195368 YWLDNKBIWVHSBX-UHFFFAOYSA-N 473.620 3.664 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)cc1C 8589147 AYLKKWIKWNAIBP-UHFFFAOYSA-N 497.507 3.942 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)cc1C 8777809 UNTFVNFNIIZVFE-UHFFFAOYSA-N 479.602 3.871 0 40 JHAB COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)c(OC)c1 8917459 PGKBUOQYXBIOBQ-UHFFFAOYSA-N 461.927 3.682 0 40 JHAB O=C(CNC(=O)c1ccccc1OCc1cn2ccccc2n1)Nc1ccc(F)c(F)c1F 8965919 XLUKLOTULDKSLL-UHFFFAOYSA-N 454.408 3.699 0 40 JHAB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC 9059866 YVQJYQOCUOVWNS-FQEVSTJZSA-N 453.495 3.541 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9155853 FDEAXYWTLKUVQB-RTBURBONSA-N 476.620 3.674 0 40 JHAB O=C(OCc1nnc(-c2cccs2)o1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 9254900 FEGHFEXHRWHPOY-UHFFFAOYSA-N 459.483 3.994 0 40 JHAB CSc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)c1 9263116 XYQVYBYVTHECOG-ZDUSSCGKSA-N 459.572 3.898 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CC(C)C)cc1 9288003 PGRGTMWCXGITMS-NRFANRHFSA-N 467.522 3.694 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(OC)cc2)c1 9373509 BFWUGUHFNBQQFT-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB O=C(CSc1nnc(C2CCCCC2)o1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9376685 ORLCWZATAXITLC-UHFFFAOYSA-N 491.573 3.736 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9465374 AQDXBIVYFMWVTN-UHFFFAOYSA-N 477.542 3.712 0 40 JHAB C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1 9488011 YVEPPTDVXKZWJT-SVMVAKDDSA-N 451.567 3.731 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc2c(c1)OCCCO2 9513202 TYFIIZYZJPVMPK-UHFFFAOYSA-N 460.552 3.674 0 40 JHAB COC(=O)COc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2c1 9517239 AUEOLGIBBQNQTQ-UHFFFAOYSA-N 457.232 3.881 0 40 JHAB biogenic O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc(C(F)(F)F)cc1 9519642 RJFNGBZPBBVVSU-UHFFFAOYSA-N 493.507 3.695 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3nc(-c4ccccn4)cs3)CC2=O)cc1Cl 9657102 CLDICLLVXCXLTG-GFCCVEGCSA-N 458.927 3.867 0 40 JHAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)[C@@H]1C 9663501 ZILXKIAIXPUGKG-QINHECLXSA-N 471.019 3.612 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9667951 KVHVZMLUZOVBEI-UHFFFAOYSA-N 452.960 3.931 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4OC)C3)cc2)cc1 9683575 BZMQFZSXLQGELD-GOSISDBHSA-N 459.502 3.948 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1 9746012 FZTRAUYPGSTJOF-HSZRJFAPSA-N 489.682 3.668 0 40 JHAB CCc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9746154 NNYPYYWDFQJTEO-HSZRJFAPSA-N 485.650 3.862 0 40 JHAB CN(c1ccc(OCC(=O)N[C@@H]2CCOc3ccccc32)cc1)S(=O)(=O)c1cccs1 9791531 FOVNSRJQKALXEF-LJQANCHMSA-N 458.561 3.592 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c2)cc1 9797061 YHMXPLGXCMMZSF-UHFFFAOYSA-N 479.602 3.905 0 40 JHAB COc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c(OC)c1 9828536 QHKDZWWMHSZHFI-UHFFFAOYSA-N 467.956 3.796 0 40 JHAB O=C(OCc1nc(-c2cccc(Cl)c2)no1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9836796 VKXYRZDGFLHXNO-KRWDZBQOSA-N 482.345 3.940 0 40 JHAB Cn1c(=O)c2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Br)cc3)nc2n(C)c1=O 9915588 FWKVWOYBSVLAAX-UHFFFAOYSA-N 462.307 3.605 0 40 JHAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)CC2 9953473 ICICSFZSGCOZQL-UHFFFAOYSA-N 473.573 3.673 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)c2C)no1 9955229 UYKIIBHIZZBNGN-GOSISDBHSA-N 458.902 3.570 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@@H](NCC3CCN(Cc4ccc(OC)cc4)CC3)C2=O)cc1 10078968 XIAYMVDTAXNJAM-RUZDIDTESA-N 465.594 3.618 0 40 JHAB Cc1cc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc2c1 10166328 VGXYFCHINZMVNZ-UHFFFAOYSA-N 484.647 3.660 0 40 JHAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 10200792 GOKRSPNVOZJXMG-JOCHJYFZSA-N 496.658 3.985 0 40 JHAB CCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1cc(F)ccc1F 10514249 VNFXBUAXNCZSIR-UHFFFAOYSA-N 461.556 3.618 0 40 JHAB COc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)cc1OC 11758553 FFEAIIOZIPXSHW-UHFFFAOYSA-N 470.942 3.671 0 40 JHAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c3ccccc3ccc21 11852839 CLBLMYPDKCOLCN-WCWDXBQESA-N 451.573 3.919 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)no2)cc1 11915045 YGTGFVCTYLRMBW-UHFFFAOYSA-N 465.491 3.502 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)[C@@H](NC(=O)c3cccs3)C(C)C)CC2)c(OC)c1 11918756 IZAVHBLANQMZFW-QFIPXVFZSA-N 458.580 3.844 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(Cl)cc1Cl 11919145 ZFZCENYPDUVWIY-ZDUSSCGKSA-N 450.322 3.595 0 40 JHAB CCn1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3 12323004 PKARDJOAYLQAEK-UHFFFAOYSA-N 461.562 3.782 0 40 JHAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccccc1Br 12553874 GQICORUIUODMDV-HXUWFJFHSA-N 458.356 3.668 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccccc2)N(C)C)c1 12557171 FUHAXIJLNBHIGT-JOCHJYFZSA-N 453.564 3.529 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3coc(-c4cccs4)n3)o2)c1)N1CCOCC1 12592852 NDCKQQCEJFKOLA-UHFFFAOYSA-N 490.588 3.766 0 40 JHAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Cc2ccccc2)C1=O 12599328 NCIZGCVWYHBQNL-HHHXNRCGSA-N 457.530 3.778 0 40 JHAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCNC(=O)C(C)C)c2)cc1 12605102 AYFBTWCUCMGDJG-UHFFFAOYSA-N 459.612 3.640 0 40 JHAB O=C(CCNS(=O)(=O)c1ccccc1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 12735553 VTKLRKWEGUCAOE-UHFFFAOYSA-N 460.559 3.524 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3Br)n2N)cc1 13112267 RRTRSOAOGWIJGX-LBPRGKRZSA-N 460.357 3.743 0 40 JHAB COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 13654667 CLHIUAVAKWREBE-CIAFKFPVSA-N 495.373 3.554 0 40 JHAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 14128703 PADNFNXKTZXNAK-KRWDZBQOSA-N 470.624 3.513 0 40 JHAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCN(CC(=O)N2CCCC2)CC1 14167604 HHKWEEMICCVDKJ-UHFFFAOYSA-N 490.629 3.867 0 40 JHAB C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 14179681 IWMCMFDXPIQNLD-KXBFYZLASA-N 451.386 3.870 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCCCO2 14200513 AYTUBZIMQUHTMU-UHFFFAOYSA-N 456.495 3.821 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)N1C(=O)COc2ccccc21 15019380 ISEDUUYAOVPVKJ-AWEZNQCLSA-N 455.515 3.655 0 40 JHAB O=S(=O)(NCCc1csc2nc(-c3ccccc3F)nn12)c1ccc(Br)cc1 15783938 SYHWRBZVKZUHJS-UHFFFAOYSA-N 481.372 3.880 0 40 JHAB Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)Nc4ccc(C(C)C)cc4)n3C)c(=O)n2c1 15859199 VOIIUZQFNLSREU-UHFFFAOYSA-N 476.606 3.885 0 40 JHAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccccc1 15959323 JIKUHQOEAPZIEI-IMBSWCNGSA-N 496.954 3.989 0 40 JHAB biogenic CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)c1 15976917 KELYVOPXJYGLFV-UHFFFAOYSA-N 468.497 3.625 0 40 JHAB Cc1cc(-c2csc(NC(=O)Cn3cnc4sccc4c3=O)n2)c(C)n1C[C@H]1CCCO1 16012040 YGFPKWQSMIZKSO-OAHLLOKOSA-N 469.592 3.818 0 40 JHAB COc1cc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)c(OC)cc1Cl 16194758 BGNRDUCNRANEOR-KWMZMRFFSA-N 489.911 3.993 0 40 JHAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 16643897 GJSMNVPUZXZDQI-UHFFFAOYSA-N 451.548 3.838 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccccc2)cc1Cl 20234743 QOQYORGGLKDXBW-UHFFFAOYSA-N 457.939 3.581 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 20460702 DFFGGDDUWUVWOW-LJQANCHMSA-N 478.998 3.740 0 40 JHAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(F)cc1 22536686 ITROIKZWXGYBBI-SFHVURJKSA-N 456.539 3.603 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)cc1OC 22908305 INXAZEFEZRVJAA-FQEVSTJZSA-N 465.575 3.620 0 40 JHAB O=c1c2sc(-c3ccccc3)cc2nc(SC[C@@H]2CCCO2)n1CCN1CCOCC1 24294882 BHLCODWGATZLEV-SFHVURJKSA-N 457.621 3.728 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@@H](c2ccccc2)c2nccn2C)nn1-c1ccccc1C(F)(F)F 24508654 IVGBULZWAYIYKI-FQEVSTJZSA-N 467.451 3.813 0 40 JHAB O=C(CN1CCN(Cc2nc(-c3ccco3)no2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 24833156 CJPZNYBJFMTFSD-UHFFFAOYSA-N 469.851 3.758 0 40 JHAB O=C(CCCNC(=O)c1ccccc1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 29583973 KHGWBLLGLMKBRZ-UHFFFAOYSA-N 450.564 3.795 0 40 JHAB C[C@H](C(=O)NCc1ccccc1-n1ccnc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 30853957 KPOPRJMZONEIPI-CQSZACIVSA-N 467.378 3.650 0 40 JHAB O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 31588495 RLXRDKBCRWXCFE-UHFFFAOYSA-N 476.514 3.901 0 40 JHAB CC(C)(NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(Br)cc1 32398428 MTDWVPROKYJKCD-AWEZNQCLSA-N 459.340 3.625 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)c(C)c1 32615662 XZCULEDCAZAMDP-UHFFFAOYSA-N 479.562 3.514 0 40 JHAB COc1ccc([C@@H](CNC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)N2CCCCC2)cc1 32902359 AJTJVAKBYYWZFN-BWKNWUBXSA-N 451.592 3.967 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3Cn3cncn3)c2)cc1 33105312 IDRLHQPUAJTODR-UHFFFAOYSA-N 475.574 3.674 0 40 JHAB CCc1ccc(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 35199627 GJLODDOAPVUKCD-UHFFFAOYSA-N 481.526 3.861 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2CCCN21 35851715 YWNYZYIBJDIZLN-DHMIZTNRSA-N 451.526 3.888 0 40 JHAB COC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1 41086212 OOJDIGNJIDKKBL-UHFFFAOYSA-N 482.547 3.577 0 40 JHAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4)c3)cc(=O)n2o1 41089601 AWYQAQCTGOQEOJ-UHFFFAOYSA-N 481.892 3.932 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C)cc2)cc1 44802907 YNPKSUYWCODTQE-UHFFFAOYSA-N 493.629 3.938 0 40 JHAB COCc1nnc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2-n2cccc2)s1 49547759 HVELIKLPGBHSIN-UHFFFAOYSA-N 459.329 3.676 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCCC5=CCCCC5)nc34)n2)c1 57494793 PZBJDFQFEKCXSV-UHFFFAOYSA-N 458.522 3.528 0 40 JHAB CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(C(=O)OC)cc3)N(c3ccccc3)O[C@H]2C1=O 102722367 PHYDEOSRZXMINB-RBZQAINGSA-N 472.497 3.923 0 40 JHAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC(Cc2ccccc2)CC1 107775841 DFNPHNOHFZJANC-MRXNPFEDSA-N 465.413 3.597 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(OC)cc1 222492736 XGCMRAYRDBZWGH-XMMPIXPASA-N 450.510 3.599 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)N[C@@H](C)c1ccc3c(c1)OCCO3)O2 222714201 SXNDSMVXIDYXFU-BVZFJXPGSA-N 494.569 3.600 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223061164 KAYDABCGUBEFNI-IBGZPJMESA-N 494.057 3.748 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224342760 GVGXHRQBLCDWKB-OAQYLSRUSA-N 469.969 3.660 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 224875389 AJFYXNRWWYIFQK-OAHLLOKOSA-N 498.336 3.753 0 40 JHAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1NS(C)(=O)=O 225451380 OHXSLFOEUUNRIC-VXKWHMMOSA-N 469.636 3.894 0 40 JHAB COc1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(N)=O)C2)cc1OC 257205047 AXKGMVNKSGDWTJ-DEOSSOPVSA-N 460.958 3.842 0 40 JHAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCn2cncn2)C1)N1CCCCC1 257240357 HTCMCQIFRHOFJY-VWLOTQADSA-N 488.032 3.802 0 40 JHAB Cc1ccc(NC(=O)CN2CCC3(CC2)CN(S(=O)(=O)CC(C)C)CC(C)(C)C3)cc1F 257322827 WHOONNIWBAQRIR-UHFFFAOYSA-N 467.651 3.873 0 40 JHAB NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408589054 DLURLRLKLNQZOT-IBGZPJMESA-N 492.384 3.621 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1cc(Cl)ccc1Cl 408598173 XOUUWKUKPGIRKM-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCOCC1 408601358 FXNGXCFIALVZPK-UHFFFAOYSA-N 464.587 3.859 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408625200 VWIWEBUCFJYJNM-UHFFFAOYSA-N 496.585 3.662 0 40 JHAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 408630092 NNQLQVOVKMZHOB-GOSISDBHSA-N 473.595 3.505 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 408664355 QKGHNPPJNUAIAY-QZTJIDSGSA-N 468.893 3.600 0 40 JHAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OC)cc(OC)cc3OC)C2=O)cc1 409097195 LQWCHDAMEWAANS-UDWIEESQSA-N 472.519 3.786 0 40 JHAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC 409194394 BGTOYOWKTSUZEJ-MTJSOVHGSA-N 484.530 3.930 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCn4nc(C)cc4C)c3)C2)cc1 2037932405 GDYVSAHUXSEWDB-NDEPHWFRSA-N 479.621 3.920 0 40 JHAB Cc1cc(Cl)ccc1OCC(=O)NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 627351 PZEYMLUVEZJMDY-MQSUGXTHSA-N 472.928 3.951 0 40 JHAB CCOC(=O)N1CCc2c(sc3nc(SCc4ccccc4Cl)n(N)c(=O)c23)C1 642554 MUZCXFYYSDTEKI-UHFFFAOYSA-N 450.973 3.632 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCC[C@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)c1 1363117 UPCPWKDKWGJROV-INIZCTEOSA-N 453.495 3.791 0 40 JHAB COc1cc(S(=O)(=O)Nc2ccccc2C)c(OC)cc1S(=O)(=O)Nc1ccccc1C 1440293 NECDVFQFFCFICN-UHFFFAOYSA-N 476.576 3.922 0 40 JHAB O=C(CN(CCc1ccc(F)cc1)CC(=O)N1CCc2ccccc21)N1CCc2ccccc21 3289569 BWYOZQAUEMIUAA-UHFFFAOYSA-N 457.549 3.849 0 40 JHAB O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 3419978 ULZCAVRPIGLVRP-UHFFFAOYSA-N 459.365 3.749 0 40 JHAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)c1 5945915 SZYCOSJSKPIWBD-UHFFFAOYSA-N 484.622 3.669 0 40 JHAB CCCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6481333 TVQWXWMWSQHPBI-QFIPXVFZSA-N 482.560 3.719 0 40 JHAB COCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc2ccccc2cc1O 6905416 XZPDTXNSSNMTHZ-UHFFFAOYSA-N 492.557 3.968 0 40 JHAB COc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC 8582939 MBENVHPUZJYPSD-UHFFFAOYSA-N 458.518 3.852 0 40 JHAB Cc1ccc(-c2nn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c3nc(C)sc23)c(C)c1 8798147 IJCYXULTFNWAHO-UHFFFAOYSA-N 473.602 3.794 0 40 JHAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)cc2Cl)CC1 8831653 CJCNYFWIGDWTGV-UHFFFAOYSA-N 451.379 3.789 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2cc(S(N)(=O)=O)ccc21 8901917 BVVXEEQAPKHPNO-ZDUSSCGKSA-N 487.632 3.946 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1N1CCOCC1 8966124 DWSHMXXTPUQBGB-UHFFFAOYSA-N 471.623 3.659 0 40 JHAB COc1ccc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1Br 8993781 KKBSTASCQPHXPI-UHFFFAOYSA-N 463.280 3.618 0 40 JHAB CCc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 8994643 IPCBMZDHNUBBHP-UHFFFAOYSA-N 458.562 3.755 0 40 JHAB CCCCCN(C(=O)CN(Cc1ccccc1)Cc1ccco1)c1c(N)n(CCCC)c(=O)[nH]c1=O 9112218 HKGHTTPWDNAHKL-UHFFFAOYSA-N 495.624 3.738 0 40 JHAB Cc1ccc(-n2c(SCC(=O)NC[C@H]3COc4ccccc4O3)nnc2-c2cccnc2)c(C)c1 9221015 LQSWDSSKDLYYRM-FQEVSTJZSA-N 487.585 3.994 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2c[nH]c3ccccc23)cc1 9382532 OJHQSSQRKPHLKE-UHFFFAOYSA-N 463.563 3.765 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(C)cc1 9405385 GHMQYNLYVCVUHR-UHFFFAOYSA-N 461.547 3.673 0 40 JHAB COc1ccccc1-n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1cccs1 9466783 YNTLYSFNAKOOKF-UHFFFAOYSA-N 471.589 3.896 0 40 JHAB CCCOc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1OCC 9469703 RUYYZFLEGKFUHD-UHFFFAOYSA-N 469.582 3.800 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)NC[C@@H](c4ccco4)N4CCCC4)c(=O)c3s2)cc1 9712016 HPQCUECKXWARKA-FQEVSTJZSA-N 478.574 3.680 0 40 JHAB CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NCCc3ccc(Cl)cc3)nnc12 9831621 DXMSLLHHPJUOAI-UHFFFAOYSA-N 496.011 3.804 0 40 JHAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 9850552 JKMCKXUGNYMFBV-UHFFFAOYSA-N 465.575 3.600 0 40 JHAB O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(OC(F)(F)F)cc1 9852960 IBZMETWJXRUQGI-UHFFFAOYSA-N 457.405 3.539 0 40 JHAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 9892729 SHMYTOGCHWJPJU-AWEZNQCLSA-N 494.375 3.855 0 40 JHAB CCOc1ccc(NC(SCC(=O)Nc2cc(C)cc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974368 GTJBBXAVEJQJPD-UHFFFAOYSA-N 496.589 3.748 0 40 JHAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] 11212930 JZSZXJLDLJSLFX-FQEVSTJZSA-N 457.508 3.538 0 40 JHAB C[C@@H]1CCc2c(sc3nc(SCC(=O)NCc4ccccc4CN4CCOCC4)nc(N)c23)C1 12521820 IZJVXWRZNXTAPW-MRXNPFEDSA-N 497.690 3.639 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(c3ccccn3)C3CCCCC3)c2)C[C@H](C)O1 12547040 XBQHQGYMBMCAQG-OALUTQOASA-N 457.596 3.859 0 40 JHAB NC1=C(c2nc3ccccc3s2)CC(=O)N1c1cccc(S(=O)(=O)N2CCCCC2)c1 12555352 JTWLOGZOIYVNGV-UHFFFAOYSA-N 454.577 3.535 0 40 JHAB CC(C)(C)c1nc2cc(NC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)ccc2[nH]1 12575441 AZEBDAMXVWZINU-UHFFFAOYSA-N 476.364 3.652 0 40 JHAB COc1ccc(-c2nc(CN3CCN(C(=O)[C@H]4CCCN4C(=O)c4cccs4)CC3)cs2)cc1 12770771 WGJUFBJSTQOPKG-OAQYLSRUSA-N 496.658 3.829 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)cc1 12777511 RYRDBJMDWCRAMN-FQEVSTJZSA-N 471.608 3.823 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 12810561 PSBXNWLKOMKYGS-UHFFFAOYSA-N 494.336 3.643 0 40 JHAB COc1ccc(C)cc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1 12907161 KHGKIMXUDXCXFG-UHFFFAOYSA-N 499.658 3.502 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 12911987 XKAZIWBKPQWXIK-NRFANRHFSA-N 450.970 3.867 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc4n(C(C)C)c5ccccc5n4c3=S)CC2)c(C)c1 13069548 OJYWTZORJZLSQW-UHFFFAOYSA-N 498.678 3.982 0 40 JHAB COc1ccc(CN(C)C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC 13135799 VVGLBONFTONOKG-QFIPXVFZSA-N 465.546 3.815 0 40 JHAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498590 PTXNEAXMDWOCFT-DEOSSOPVSA-N 460.582 3.869 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccccn1)N(C(=O)[C@@]1(C)CC(=O)N=C2C=CC=CN21)C1CCCCC1 13563927 IFVOXCRXXXMBCQ-WNCULLNHSA-N 477.609 3.672 0 40 JHAB Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F 13564945 WLGFHPQOEDNSOV-UHFFFAOYSA-N 480.565 3.731 0 40 JHAB CC(C)[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 13691910 NXEQFQHFLOHVAE-RWJVBYDYSA-N 494.526 3.515 0 40 JHAB CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCc4[nH]c5c(Br)cccc5c4C3)C2=O)cc1 13727032 AVMFSLQHRDDJGT-HXUWFJFHSA-N 466.335 3.823 0 40 JHAB CCCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OCC 13757557 ODAMBYAVYQZVJF-BKUYFWCQSA-N 467.547 3.570 0 40 JHAB CCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(CC)nnc4s3)cc2)c1 14269185 PEJGRTYRBUAEDI-UHFFFAOYSA-N 466.592 3.618 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)OCc1ccccc1 15920507 RYFKTTSDNBCHFZ-KGWIZABPSA-N 488.536 3.919 0 40 JHAB O=C(CSc1nc2ccccc2s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 15932238 YERHOBNKQNVTAV-XNTDXEJSSA-N 459.618 3.533 0 40 JHAB Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)cc1 17041878 QNPAYGHYPGQMRH-UHFFFAOYSA-N 468.435 3.572 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 18110814 JDSZJCYLHDRGHB-UHFFFAOYSA-N 496.539 3.802 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1F 19799449 JTDSYIVVTPLDJH-UHFFFAOYSA-N 497.930 3.901 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(SC)cc3)CC2)c1 20018084 YDWNBGJVANDVHN-INIZCTEOSA-N 478.636 3.704 0 40 JHAB COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 20025106 SHTFACCBGDVRKR-QGZVFWFLSA-N 476.595 3.768 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1 20040159 QJJPGCNXPLYAMJ-HNNXBMFYSA-N 452.598 3.854 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20108076 XNMMEQOQGWDKOB-UHFFFAOYSA-N 457.596 3.783 0 40 JHAB NNc1nc2cc(C(F)(F)F)ccc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O 20218567 NBDRCQGPKLZQLX-UHFFFAOYSA-N 466.773 3.880 0 40 JHAB CCOc1ccc(C(=O)NCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OCC 20882218 KHBKPPDOEUCGDF-UHFFFAOYSA-N 453.491 3.680 0 40 JHAB Cc1ccc2nc(CSc3nc4sc5c(c4c(=O)n3CCCN(C)C)CCCC5)cc(=O)n2c1 21182343 KDZPGCFAMUSAEC-UHFFFAOYSA-N 495.674 3.897 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1 21580030 YDLUILZBTGDCDK-UHFFFAOYSA-N 475.014 3.780 0 40 JHAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1 22514949 XDSWEHXDQLIIFE-GOSISDBHSA-N 454.552 3.917 0 40 JHAB Clc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C2CCCC2)CC1 22929718 CNIPKNYEZBYVPD-DEOSSOPVSA-N 481.000 3.753 0 40 JHAB CC(C)[C@@H](NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 23805219 MDGPGNGMWJJMBH-FAXOPBBUSA-N 463.622 3.992 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(NC(=O)C(C)(C)C)c3)CC2)cc1 25918800 IEQMXMLYJUPIPS-UHFFFAOYSA-N 457.596 3.516 0 40 JHAB COc1ccc(OCc2noc(CN3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1 26608825 BEKXBSXUNKVDKS-UHFFFAOYSA-N 476.455 3.634 0 40 JHAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccc(F)cc1)Nc1ccc(F)cc1 27019518 HUCJHBUSZPVSFV-NRFANRHFSA-N 451.429 3.726 0 40 JHAB Cc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c2cnn(Cc3cccs3)c2n1 32906180 UETNFMORSRJEFY-UHFFFAOYSA-N 453.612 3.614 0 40 JHAB CC(=O)c1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(NC(=O)C(C)C)cc34)CC2)cc1 36354130 UWMXICCJIGJKLL-XMMPIXPASA-N 462.550 3.913 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCc2sccc2[C@@H]1c1cccs1 36443474 DHMYSNOLBVOIKG-JOCHJYFZSA-N 475.661 3.955 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 38755136 XNZCOZPNBCJPJL-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB CCOC(=O)[C@H]1CCCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@@H](/C=C/c2ccccc2)CC4=O)C1 40372953 GQNNCBCSYXOVFM-ONNQBUSKSA-N 472.545 3.556 0 40 JHAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O 45900351 XZHSTCOXKCGOLU-LJQANCHMSA-N 479.562 3.892 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 57739163 HFNUNYCQWYGKEF-UHFFFAOYSA-N 455.502 3.560 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3ccc(OC)cc3)c(=O)c21 64817236 LFMVQBMEDVCQHH-UHFFFAOYSA-N 495.580 3.526 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1 67236645 PJGFZLYDFQTVPA-UHFFFAOYSA-N 462.531 3.930 0 40 JHAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3cc(Cl)ccc3C)CC2)=C1C(=O)OC 67689720 HXGPJVDZYNQUSS-XMMPIXPASA-N 499.011 3.650 0 40 JHAB c1ccc(N2CCN(Cc3cc(CC4(NCc5c[nH]c6ccccc56)COC4)no3)CC2)cc1 67898444 FMQLQXOZRLSDMF-UHFFFAOYSA-N 457.578 3.579 0 40 JHAB biogenic,in-vitro Cc1c(C)c(S(=O)(=O)NC(=N)NCCCCNC(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2 95630894 QVOUYWYKTBLHLW-UHFFFAOYSA-N 496.674 3.823 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Br)o3)C2=O)cc1 97675938 KINLHOZGPXBSMK-GXDHUFHOSA-N 451.298 3.517 0 40 JHAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1 100033919 KNOBJBFPBOCMOO-RBUKOAKNSA-N 470.327 3.504 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223287566 LDUYQKRAGZGURX-OAQYLSRUSA-N 476.476 3.978 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223471821 KOGSVMOTAIOOFO-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223673428 ZJLJKJYPPSSZFC-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1Cl 223686497 GIDHZNYWTATENN-UHFFFAOYSA-N 459.955 3.739 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2ccc(C)cc2)cc1OC 223716373 LRTDNYINCQHYAX-UHFFFAOYSA-N 458.580 3.824 0 40 JHAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccccc1F)S(C)(=O)=O 223725038 TXRVNIJOALWRHR-IBGZPJMESA-N 450.576 3.863 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C(=O)OC 223743583 QKPGQPOXCFJFCK-PKTZIBPZSA-N 478.574 3.585 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224719069 MYSCEAVPHGNWDS-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 225398794 KAQJPSVQGADLCY-UHFFFAOYSA-N 474.579 3.536 0 40 JHAB COc1ccc2c(c1)OC1(CCN(S(=O)(=O)c3ccc(OC)c(Br)c3)CC1)CC2=O 225820370 TUKQFMCLMNWZGO-UHFFFAOYSA-N 496.379 3.655 0 40 JHAB O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 226388933 JNASBIMPKSETBB-CYOMTBHXSA-N 464.521 3.805 0 40 JHAB C[C@@]1(Cc2ccccc2)CCc2cc(C(=O)NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)ccc2O1 257247584 IZPCMAXNCASTLR-VWLOTQADSA-N 499.610 3.535 0 40 JHAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)C1 257252141 JTSADPSPOKCPMN-FCHUYYIVSA-N 471.605 3.921 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260920493 GQTLIRQHXSRNIN-OALUTQOASA-N 494.057 3.746 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408642563 OZOBNBBOBFUTEL-IPHXSNPTSA-N 466.921 3.978 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1 408659259 KJRQLIDQKUOMHZ-SXSPYAJSSA-N 488.540 3.808 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(C)C 408695212 NUQKKLKGGKPSFK-UHFFFAOYSA-N 452.598 3.794 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1 408927690 ZQRRYGNMKFPQJD-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CN(C)c1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 408961611 SYFOZTMULVSEGO-STZFKDTASA-N 463.925 3.728 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 409147782 WECUJWUUKLUMEH-CYBMUJFWSA-N 465.731 3.946 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(NC(=O)Cc3ccccc3)cc1)CC(=O)N2 524732984 IBCMOVXNHHLLDH-LJQANCHMSA-N 478.516 3.502 0 40 JHAB Cc1nc(N2CCOCC2)ncc1C(=O)c1cc2cc3c(cc2oc1=O)N(C)C(C)(C)C[C@H]3C 575473322 ZDZQKVMFAIWRJW-OAHLLOKOSA-N 462.550 3.681 0 40 JHAB O=C1CCCc2cc(NC(=O)N3CCCN(c4nnc(C(F)(F)F)s4)CC3)ccc2N1 1668302304 QZSQMOZPGXQRFW-UHFFFAOYSA-N 454.478 3.576 0 40 JHAB COc1ccccc1-n1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SCC2 755460 CRPUDEUMMDSYMN-UHFFFAOYSA-N 465.600 3.961 0 40 JHAB CCOc1ccccc1N(CC(=O)Nc1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 857857 YNHQGIBERXFBRH-UHFFFAOYSA-N 470.547 3.937 0 40 JHAB CCOc1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1 934228 LTCYOMWGIJVBHI-UHFFFAOYSA-N 471.583 3.593 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)c1 1363119 UPCPWKDKWGJROV-MRXNPFEDSA-N 453.495 3.791 0 40 JHAB CCc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2133252 FXNWWLOBYBKRAG-NYHFZMIOSA-N 492.528 3.739 0 40 JHAB biogenic COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl 2227046 YPQRSFCDXYWHNB-GUYCJALGSA-N 465.333 3.510 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(c2nc3c4cnn(-c5ccccc5)c4ncn3n2)CC1 2809720 ZYWIFWZSSMKJAJ-UHFFFAOYSA-N 493.980 3.685 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3290532 TYRXZHZDOAWFGM-UHFFFAOYSA-N 450.468 3.632 0 40 JHAB CCCCOP(=O)(OCCCC)[C@@H](C(=O)OCC)[C@@H](CC(=O)OCC)C(=O)OCC 4691831 XYVXSOAHUVDNBQ-SJLPKXTDSA-N 452.481 3.877 0 40 JHAB COc1ccc(C=C(c2nnnn2-c2ccc(C)cc2)c2nnnn2-c2ccc(C)cc2)cc1OC 8433100 QKEHWMWSDUEBAD-UHFFFAOYSA-N 480.532 3.861 0 40 JHAB COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1C[C@H]1CCCO1 8667230 SNSWOQLDMFZBTI-JOCHJYFZSA-N 474.565 3.625 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 8727633 CFSVAIJTTZELCO-VWLOTQADSA-N 463.921 3.952 0 40 JHAB CCOc1c(Br)cc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1OC 8825529 VGODKSMETOKOKM-UHFFFAOYSA-N 476.283 3.702 0 40 JHAB CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8861765 VWSJJMJZDVIDTD-QGZVFWFLSA-N 499.658 3.929 0 40 JHAB COc1cccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1 9127119 HFGCMVYZNHRTLM-UHFFFAOYSA-N 466.559 3.563 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2cncc(Br)c2)c1 9144423 RBCAOYKWOIQEJR-UHFFFAOYSA-N 481.416 3.727 0 40 JHAB O=C(COC(=O)c1csc(-c2ccccc2)n1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9223977 PSPUEXPKBXUHAM-UHFFFAOYSA-N 473.308 3.538 0 40 JHAB Cc1cccc(-n2nnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C 9257705 HFCFLMGFSYSMCN-IBGZPJMESA-N 451.552 3.506 0 40 JHAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)c1 9305588 NVQQNQFJINHIMD-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1S(=O)(=O)N1CCCCCC1 9315561 FFZGVVSIBVROBD-UHFFFAOYSA-N 486.562 3.808 0 40 JHAB O=C(NCCCn1cnc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9376803 JRIBZBAQBAMUAM-UHFFFAOYSA-N 482.993 3.988 0 40 JHAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 9417084 VDNHMYPBEXQZMG-GOSISDBHSA-N 483.619 3.697 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1 9460337 RKTFRGIHBAEAJK-UHFFFAOYSA-N 456.307 3.651 0 40 JHAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)Nc1ccccc1Oc1ccccc1 9548882 VJDPCUUMVBGUJX-HNNXBMFYSA-N 459.549 3.570 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cc(C)cc(C)c1)c1ccccc1 9645962 KGHLRLAANCHHJD-UHFFFAOYSA-N 458.561 3.986 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccc(F)cc1 9694876 YBVFOXHESFRJQR-UHFFFAOYSA-N 494.441 3.795 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccccc2F)cc1NS(=O)(=O)c1ccc(F)cc1 9739375 VGPXDVKGRDDLDQ-UHFFFAOYSA-N 454.476 3.575 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cc(C)ccc2C)c(C)c1 9746360 HCTMDDLMLLOEKM-JOCHJYFZSA-N 485.650 3.917 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cc(C)ccc3C)cs2)cc1 9828616 RVOGGYYWXBLJTO-UHFFFAOYSA-N 458.565 3.700 0 40 JHAB COc1ccc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC 9831544 FJBUJOZHBUTGOD-UHFFFAOYSA-N 497.555 3.875 0 40 JHAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c2c[nH]c3ccccc23)cc1 9846774 TWQJOQVMMDKIIP-LXTALYMZSA-N 488.588 3.925 0 40 JHAB Cc1occc1-c1nnc(SCCN2C(=O)c3ccccc3S2(=O)=O)n1Cc1ccccc1 9867182 KEGBYGWEHOYQQL-UHFFFAOYSA-N 480.571 3.832 0 40 JHAB COc1ccc(CCNC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1OC 9878596 JZXGQVUPVFJSCO-UHFFFAOYSA-N 495.649 3.721 0 40 JHAB c1ccc(Cn2c(SCCCc3nc(-c4ccccc4)no3)nnc2N2CCOCC2)cc1 9952304 MEJRHDHQTLOYSG-UHFFFAOYSA-N 462.579 3.938 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2cnn(C(C)C)c2nc1C 10414612 ZPJBIXMYNGYDKU-UHFFFAOYSA-N 471.583 3.756 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 10444922 UDOMAJJEHOPZDI-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 10634822 YTLPXDTXDVBQKK-UHFFFAOYSA-N 461.440 3.748 0 40 JHAB COc1ccc(-c2noc(CCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)n2)cc1OC 10905056 ZKQKOGDMGOBHDP-UHFFFAOYSA-N 475.549 3.864 0 40 JHAB CC1(C)Cc2c(c(-c3ccco3)nc3oc4c(=O)n(CC(=O)NCc5ccco5)cnc4c23)CO1 12324694 WDEANGLYVWILTK-UHFFFAOYSA-N 474.473 3.558 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)CC1 12534062 MLHFCKNQUACHOQ-UHFFFAOYSA-N 496.611 3.929 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)Cc2nc(C)cs2)CC1 12567425 XVWGTYMZGHOWTE-RUZDIDTESA-N 478.618 3.917 0 40 JHAB Cc1cc(C)cc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1 12603610 OWLMSIJXOWHLRW-UHFFFAOYSA-N 493.567 3.712 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1S(=O)(=O)N1CCOCC1 13101370 IICKOKNKQFXNRG-UHFFFAOYSA-N 492.903 3.570 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495311 WTRZEZJXCXNHMB-UPVQGACJSA-N 473.581 3.551 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498464 WTPNTSIZNKDSHS-QHCPKHFHSA-N 452.603 3.774 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13508037 ZVMRTLKBHCZCBD-XMMPIXPASA-N 478.524 3.767 0 40 JHAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cs1 13551177 HBSZKPCCNFCVEC-HXUWFJFHSA-N 475.592 3.865 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NC3CCCC3)nnc12 13562349 IMZSLSAMTWZTPS-IRXDYDNUSA-N 468.627 3.624 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc(OC)c1OC 13567385 MKHZZSWNGZPHHW-HNNXBMFYSA-N 471.510 3.701 0 40 JHAB COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cc(C(=O)O)ccc2OC)c(OC)c1 13576019 OUZGXZVJCMADAA-BKUYFWCQSA-N 476.485 3.820 0 40 JHAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21 14198250 ZCXOSWSGAPBXAW-YJBOKZPZSA-N 481.553 3.729 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)N[C@H](Cc3ccccc3)C1=O)CC2 14241713 ZNYUEEITDACMDS-BVAGGSTKSA-N 471.557 3.772 0 40 JHAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 15019469 MHBNUTNULPBMKO-UHFFFAOYSA-N 450.560 3.938 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 15423786 RJZBBLGUDIHMTB-UHFFFAOYSA-N 456.589 3.631 0 40 JHAB O=C(Nc1nc(-c2ccc(I)o2)ns1)c1cc2ccccc2oc1=O 15859966 PBKYBIJPBRYSNB-UHFFFAOYSA-N 465.228 3.761 0 40 JHAB COc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)c(=O)oc2c1 16470788 KRIZJBRVFVETFS-GOSISDBHSA-N 464.518 3.590 0 40 JHAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccccc3O)c2=O)=N1 17135932 OISCOQYIVJOWQT-XPCGLTFESA-N 485.565 3.789 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)cc2)CC1 17246072 KTQGGUFMRSRZLM-UHFFFAOYSA-N 459.549 3.698 0 40 JHAB CCS(=O)(=O)N1CCC(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)CC1 19427009 XQDOQYXATCBHAF-QFIPXVFZSA-N 458.580 3.588 0 40 JHAB CCCN1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19503413 QMNHLIRMYHJGDW-DEOSSOPVSA-N 463.630 3.754 0 40 JHAB COCCNC(=O)c1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20039052 WYEZLCFCRNNZTE-UHFFFAOYSA-N 487.965 3.769 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1ccc(Cl)cc1Cl 20456408 QIZSVQOXWNPZDR-UHFFFAOYSA-N 467.396 3.631 0 40 JHAB CN(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)CCN1C(=O)S/C(=C\c2ccco2)C1=O 20533401 IETXJOKNIUYFFC-DJTQBEGKSA-N 483.571 3.984 0 40 JHAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2)n2c1nc1ccccc12 20675321 SGNBCGBZSPUWAW-FGZHOGPDSA-N 451.523 3.969 0 40 JHAB O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)ccc1Cl 22227804 AFCOEFZFMMDXHY-UHFFFAOYSA-N 477.435 3.689 0 40 JHAB Cc1nc2sc([C@H](c3ccccc3Cl)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 22627375 YBZSGYSVBDUWNY-KRWDZBQOSA-N 457.943 3.599 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1nc3ccc(SCc4ccc(Cl)cc4)nn3c1=O)CCO2 23126493 QVVMAFXPFZMJLN-UHFFFAOYSA-N 481.965 3.571 0 40 JHAB O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23967786 UUTKZQSJYWNSJB-KRWDZBQOSA-N 469.994 3.500 0 40 JHAB O=C(c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 24817830 YZMNYCQAVHOEDO-UHFFFAOYSA-N 478.195 3.903 0 40 JHAB C[C@@H](c1nnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)N(C)C 32391457 UVDATCOWHAJWEY-ZDUSSCGKSA-N 483.552 3.971 0 40 JHAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 32558455 LWNDETBOHUTUDO-KBMIEXCESA-N 483.952 3.632 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@@H]1c1ccc(OC)cc1 32721533 IYSWYHKMKVUQRA-QPPBQGQZSA-N 483.634 3.821 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCC[C@H]1c1ccc(F)cc1)n2CC(C)C 32901552 JOSXSSGGOFFZLT-FQEVSTJZSA-N 483.588 3.778 0 40 JHAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 32912911 MTNKOCPUQWFISQ-UHFFFAOYSA-N 484.600 3.759 0 40 JHAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccc(C(N)=O)cn3)CC2)cc1Cl 32916295 USIJBIXWGSYQFI-QHCPKHFHSA-N 463.969 3.644 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1 32999999 BBJUDZMNPSPKIH-JOCHJYFZSA-N 452.580 3.863 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 35349128 KWQHEZHNAGOWKN-AREMUKBSSA-N 476.964 3.858 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)Cn3cccc(C(F)(F)F)c3=O)cc2)cc1 40051348 QQWGQDFOWRETBR-UHFFFAOYSA-N 480.464 3.606 0 40 JHAB Cc1ccc(C)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)c1 41077476 WKDKSZYGIQDABC-UHFFFAOYSA-N 492.580 3.924 0 40 JHAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 57315204 BIRYCZQLCLGBTL-HSZRJFAPSA-N 473.595 3.989 0 40 JHAB CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)CC1 58202572 OSOHPDARGRMTHW-UHFFFAOYSA-N 478.640 3.579 0 40 JHAB COc1cccc(-c2csc3ncc(C(=O)N4CCN(c5ccccc5F)CC4)c(=O)n23)c1 64787958 DMKKJZHGYTVJMR-UHFFFAOYSA-N 464.522 3.533 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(Cc3ccco3)c(=O)c21 64817486 GRCIRLRVJLYAKO-UHFFFAOYSA-N 457.943 3.947 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(Cl)ccc3OC)Oc3ccccc32)cc1 64986288 XMLWCEYLHRKVIP-JOCHJYFZSA-N 488.949 3.952 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287026 PPJWRTHERZBPEL-QHCPKHFHSA-N 484.597 3.541 0 40 JHAB COc1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1Cl 67317604 FABVXOXZSVWEEA-UHFFFAOYSA-N 498.889 3.959 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2oc3ccccc3c21)NCc1ccccc1 72333283 NVJRAKXQWOOQOT-UHFFFAOYSA-N 473.916 3.928 0 40 JHAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 89633471 LAULILVJMKAFMY-DEOSSOPVSA-N 467.566 3.820 0 40 JHAB CN(C)C(=O)n1c(C(=O)N2CCN(c3ccncc3)CC2)cc2c1c1ccccc1n2CC1CC1 96146528 QSIBXYJCUHJKBT-UHFFFAOYSA-N 470.577 3.893 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)C[C@@H](N2CCN(Cc3ccc(Br)s3)CC2)C1=O 101490567 FLELEYNYAVGREX-MRXNPFEDSA-N 498.830 3.622 0 40 JHAB O=C(NCc1ccccc1)C1CCN([C@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1 101490787 NNXASSFCEKIANI-FQEVSTJZSA-N 473.545 3.662 0 40 JHAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]12 103684767 YYBVHJZYPBKAHM-BBHZHJQOSA-N 469.123 3.588 0 40 JHAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)cc1 195528747 AFXJSRMXIYMRBN-SAYTYDHWSA-N 476.532 3.977 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222719959 QQRQOFWHJTXXDA-AWEZNQCLSA-N 476.360 3.533 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 223293412 PYSGRXSIEAYAPH-HNNXBMFYSA-N 468.978 3.907 0 40 JHAB C[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223653120 BIWOYSRHSGNSIR-HNNXBMFYSA-N 454.539 3.612 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2cccc3ccccc23)S(C)(=O)=O)c1 224683231 WJJYQFOPTYJRJO-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225065418 XDNJWSGCDIERHY-RTBURBONSA-N 494.057 3.746 0 40 JHAB O=c1sc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc2n1Cc1ccc(Cl)cc1 225787162 QGKHGUCXWSSJGU-UHFFFAOYSA-N 488.974 3.972 0 40 JHAB COc1ccc(CCNC(=O)CCc2nc(-c3ccc(Br)cc3)no2)cc1OC 225818129 ACAGQEBGQAUVCR-UHFFFAOYSA-N 460.328 3.808 0 40 JHAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cn[nH]c3C)C2)ccc1Cl 257222879 DUYRWAFMBYNSPF-DEOSSOPVSA-N 461.006 3.590 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260858502 AJNDMGHRGVJTTF-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB COc1cccc(-n2nccc2-c2nc(C(=O)N3CCN(c4ccc(C)cc4)CC3)c3cnccn23)c1 306142441 WZKVWGMTJLSJBC-UHFFFAOYSA-N 493.571 3.861 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1Cl 408588485 CXEIJAVCYGQKCV-UHFFFAOYSA-N 480.970 3.549 0 40 JHAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1 408591744 KBHJWSYXOFBSBK-HSZRJFAPSA-N 454.979 3.815 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(COc3ccc(OC)cc3)o2)c1 408639465 XHVRSPDHRYMKTA-UHFFFAOYSA-N 463.899 3.828 0 40 JHAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 408656275 LWJSQNQQXPXBIA-UHFFFAOYSA-N 455.294 3.911 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408656744 OEKUGLJBJNWWAS-NRFANRHFSA-N 493.604 3.784 0 40 JHAB O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NCc1ccco1 408658178 NTUXTONEUUZZSO-FPMFRTRJSA-N 495.362 3.879 0 40 JHAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 409057380 PAHAOCQEVQOAHC-NXTBZVMJSA-O 463.355 3.774 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409123457 BYQLSGXOQAISNU-LICLKQGHSA-N 490.921 3.877 0 40 JHAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409350633 YIIGFQZFUDORIU-CYBMUJFWSA-N 452.565 3.647 0 40 JHAB Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)no1 514899663 NETSAWFFXWLSAB-UHFFFAOYSA-N 470.551 3.630 0 40 JHAB O=C(NCc1cccnc1)c1ccc2c(c1)[C@H](C1CCN(C(=O)Cc3ccccc3)CC1)C(=O)N2 585113208 CZLCTHPAKWEFDZ-SANMLTNESA-N 468.557 3.529 0 40 JHAB O=C(C[C@]1(COc2ccccc2)CN(C(=O)Cc2ccccc2Cl)CCO1)N1CCCCC1 585285818 MRIURRKTJKLJFD-AREMUKBSSA-N 470.997 3.962 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334740 MXLGTDJYNUVUPL-MRXNPFEDSA-N 483.359 3.890 0 40 JHAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)c1OC 2100104 JOBXOUIKFVEGHY-OFVILXPXSA-N 459.546 3.813 0 40 JHAB biogenic Nn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)nc21 2757330 CSKTYWXYKVWLAJ-UHFFFAOYSA-N 486.380 3.796 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1C 3416618 XODYFDDMBYMPJS-UHFFFAOYSA-N 488.496 3.644 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 6074631 KHYSKNQAKVNWSC-HSZRJFAPSA-N 463.513 3.848 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2cc1C 6195013 BXLQROBVRNPUTG-NXQMDHLFSA-N 470.577 3.851 0 40 JHAB COc1ccc(CCNC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1OC 6409593 UIULNEPCSFPGBJ-QFIPXVFZSA-N 495.645 3.952 0 40 JHAB COc1ccc(N2C[C@@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)CC2=O)cc1Cl 8605076 ARDPZPLOODNVOT-ZDUSSCGKSA-N 459.886 3.945 0 40 JHAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 8635002 MFWUAYRLJKYSHV-QHCPKHFHSA-N 485.382 3.845 0 40 JHAB COC(=O)c1cc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc(C(=O)OC)c1 8832965 SWHIBBUTBYNPJT-UHFFFAOYSA-N 478.526 3.966 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9127617 ZQKWQZPDDFRYNI-AWEZNQCLSA-N 492.523 3.908 0 40 JHAB COc1ccc(CNC(=O)c2ccc(N3C(=O)[C@@H]4Cc5ccccc5CN4C3=O)cc2)cc1OC 9129086 AVWNZUYGZXOVIU-QFIPXVFZSA-N 471.513 3.527 0 40 JHAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 9192495 QPMACFZTQJVENM-UHFFFAOYSA-N 457.987 3.627 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)cc1 9364571 JUSQVDKENJISSB-UHFFFAOYSA-N 464.956 3.948 0 40 JHAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccccc2)cc1 9380965 SEYLJIWMXYKRCE-QHCPKHFHSA-N 469.588 3.907 0 40 JHAB Cc1csc(CC(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)CC2)n1 9385963 BNUHMXFRGBJCOI-UHFFFAOYSA-N 483.594 3.827 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 9438555 AMDBPQMDPZJOJV-UHFFFAOYSA-N 493.541 3.849 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9494694 WYZSPRYGEPWYEV-OFNKIYASSA-N 476.533 3.737 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1 9517716 ZVEBMAZWSIDQTO-UHFFFAOYSA-N 453.911 3.986 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1 9642030 FJQRPGWKPOBXRP-QFIPXVFZSA-N 455.624 3.644 0 40 JHAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9645851 ZKZBXDPZCPVDME-UHFFFAOYSA-N 484.599 3.915 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccccc1 9799036 DPZKPKOADGCUKS-AUSIDOKSSA-N 450.564 3.626 0 40 JHAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)N1CCN(c2ncccn2)CC1 9869462 AUANJFLISXOIID-UHFFFAOYSA-N 466.567 3.728 0 40 JHAB Cc1cccc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)cc(=O)n12 9909202 MBSSTLKKVJYTEQ-UHFFFAOYSA-N 497.602 3.520 0 40 JHAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 10030507 HTBMWRQCTGZLQU-RUZDIDTESA-N 477.630 3.631 0 40 JHAB CCOc1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCCC1 10217904 NONZUCRJACZQCL-QFIPXVFZSA-N 483.590 3.773 0 40 JHAB Cc1ccccc1CN1C(=O)[C@]2(c3ccccc31)N(c1ccc(F)c(Cl)c1)C(=O)CS2(=O)=O 10273652 CFALLYIMXJQLTB-XMMPIXPASA-N 484.936 3.949 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2C)cc1 10540411 GKRSFWZZQFGHGV-UHFFFAOYSA-N 457.640 3.737 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CC[C@H](C)Sc3ccccc32)ccc1F 11463120 NNNSYYPRICZRQR-INIZCTEOSA-N 494.610 3.931 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)Cc2ccc(OC)c(OC)c2)sc2c1CCCC2 11527420 FLONVDJGNDNDKF-AWEZNQCLSA-N 475.563 3.934 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)n3nc(-c4ccncc4)nc3c3c4c(sc32)CCCC4)c1 12391398 DNUXTCDUYLXDDV-UHFFFAOYSA-N 486.557 3.694 0 40 JHAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NCC(=O)NC(=O)NCCOC)cc1 12543427 AORQELCOUBNZBX-UHFFFAOYSA-N 455.433 3.781 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(OC)cc1OC 12554616 CSWIOKMMVSIQFY-JOCHJYFZSA-N 470.547 3.748 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1 12642471 CFSKAXDAIYNDNP-SVEHJYQDSA-N 494.551 3.766 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)nn1-c1cccc(C(F)(F)F)c1 12683833 OMAOMKJSILEEJP-IBGZPJMESA-N 456.468 3.564 0 40 JHAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12797712 COWNJLKDMPCDMO-IBVKSMDESA-N 471.557 3.665 0 40 JHAB CCOc1cc2c(cc1NC(=O)CCn1cnc3ccc(Br)cc3c1=O)O[C@@H](C)C2 12805860 AKTMHPWWVBBCRQ-ZDUSSCGKSA-N 472.339 3.910 0 40 JHAB CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 12810242 IXBVHSZMTBMWMW-UHFFFAOYSA-N 482.934 3.574 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc(CC(=O)Nc4ccc(C)cc4)n3C)sc2c1 12851428 WFDAEQVKXQHRNT-UHFFFAOYSA-N 482.591 3.654 0 40 JHAB O=C(CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)Nc1ccccc1C(=O)NCc1ccccc1 12910232 XKQFDCAMOBBMBD-MHZLTWQESA-N 496.611 3.604 0 40 JHAB Cc1ccc(Nc2nn(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(=S)s2)cc1 13097615 KPWDZSVGFNNUPY-UHFFFAOYSA-N 479.628 3.829 0 40 JHAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1c(C)nn(-c2ccc(C)cc2)c1C 13114351 BIORGIWQSVVCRB-UHFFFAOYSA-N 463.567 3.821 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13115217 SOKKFKNIRHTWDV-QGZVFWFLSA-N 469.529 3.743 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)cc2)C1 13127180 ONFIVYAOQZPQOW-IYBDPMFKSA-N 489.667 3.888 0 40 JHAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc(OC)c1OC 13567291 QRJWUNDCLBWJDJ-HNNXBMFYSA-N 453.520 3.562 0 40 JHAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)N3CCOCC3)cc2c1 13584451 MYORZUVVHVPYRS-UHFFFAOYSA-N 464.996 3.993 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCc2ccccn2)cc1OC 13724872 RLLQNEZAWJGFQQ-HMAPJEAMSA-N 470.529 3.678 0 40 JHAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccccc2S[C@H](C)C(=O)Nc2cc(C)on2)no1 15694028 DMAORFNZPQHCKD-UONOGXRCSA-N 458.496 3.583 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1 16045863 GPMVFZFFPRMBPG-UHFFFAOYSA-N 489.557 3.611 0 40 JHAB CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16742222 QYSNCTVTHQKNRC-XMMPIXPASA-N 462.546 3.768 0 40 JHAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C 16742229 MEVURLIWWMQUBN-QGZVFWFLSA-N 466.446 3.939 0 40 JHAB O=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)N1CCN(c2ccccc2F)CC1 17177860 OGYQMYKLPZGOJA-UHFFFAOYSA-N 456.930 3.753 0 40 JHAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c(OC)c1 19860754 BJUDWKHMBNYTFX-INIZCTEOSA-N 452.960 3.538 0 40 JHAB COc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935842 KLJNNWBTNGUITD-VWLOTQADSA-N 482.602 3.815 0 40 JHAB Nc1nc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)nc(Nc2ccccc2)n1 20076108 KHDBWFDCTOSLFX-UHFFFAOYSA-N 457.519 3.841 0 40 JHAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1cccc(OC(C)C)c1 20308358 CUYXWVLGJKKEHB-VWLOTQADSA-N 492.572 3.856 0 40 JHAB CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 20463340 CAZVVCZBZBBFDU-PMACEKPBSA-N 484.641 3.732 0 40 JHAB biogenic,in-vitro O=C(CSc1nnc(N2CCCC2)n1C1CC1)NC1(c2ccc3c(c2)OCCO3)CCCC1 21694530 MHAXGUKOOKHTJA-UHFFFAOYSA-N 469.611 3.662 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 21870210 JEKABMBOOBNUDZ-DHZHZOJOSA-N 476.042 3.842 0 40 JHAB O=C(NCCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 22096167 LPMWCIAHRRELSY-UHFFFAOYSA-N 453.489 3.612 0 40 JHAB COc1ccc(CN2CCN(C(=O)c3csc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1 22955486 LTUJBQMZJZBJQG-UHFFFAOYSA-N 453.564 3.794 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1 23126150 UUEWIEBMIDNDQD-UHFFFAOYSA-N 466.881 3.875 0 40 JHAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)OCc1ccc(C(=O)N2CCCC2)cc1 25082063 KSEZDRPRJHSXAU-UHFFFAOYSA-N 499.361 3.805 0 40 JHAB COc1ccc(C(=O)Oc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2OC)cc1 26464818 FJXBKUMUHQTFDL-HYARGMPZSA-N 458.495 3.693 0 40 JHAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 30864836 HEKYNKVIHBPJJZ-OAQYLSRUSA-N 470.551 3.699 0 40 JHAB COc1ccc2nc(C(=O)N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)ccc2c1 30997779 LSBTVSYQHQTPJS-UHFFFAOYSA-N 480.373 3.697 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1N1CCN(C)CC1 32675953 AWGMZDQJOZJJMJ-UHFFFAOYSA-N 498.583 3.886 0 40 JHAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 32830413 PSJHOHOEVXBCEQ-PPHZAIPVSA-N 489.528 3.725 0 40 JHAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC=C(c2c(OC)cc(OC)cc2OC)CC1 32865577 KYARULGRUCRNLM-UHFFFAOYSA-N 490.578 3.548 0 40 JHAB COc1ccc(C2=NC(C(Cl)(Cl)Cl)=NP(N3CCOCC3)(N3CCOCC3)=N2)cc1 33727829 FXESWPPBXUUTMY-UHFFFAOYSA-N 494.747 3.835 0 40 JHAB COc1cc(OC)cc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5F)c(=O)[nH]c4c3)n2)c1 38487730 UGQSEPJYGSZAMG-UHFFFAOYSA-N 474.448 3.611 0 40 JHAB COc1ccc(CNC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)cc1OC 45971361 JQPFZBUCPZRZFD-UHFFFAOYSA-N 488.573 3.778 0 40 JHAB CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(OCC)cc4)ccn23)cc1 46047729 RUBIEFCUOUDWIY-UHFFFAOYSA-N 450.520 3.653 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3)n(Cc3ccc(C)cc3)c(=O)c21 64817114 FMICMJAGVFJUGK-UHFFFAOYSA-N 461.591 3.687 0 40 JHAB COc1cc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)cc(OC)c1 67235774 GIZJCDYZAJLJKQ-UHFFFAOYSA-N 452.898 3.711 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 90567229 PHQZXRTYRVNHRT-UHFFFAOYSA-N 474.439 3.970 0 40 JHAB Cc1cc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)no1 97497943 DBDDYJMPMFSSKV-RUZDIDTESA-N 461.566 3.536 0 40 JHAB CCCC[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 98063923 QPKJMQPFRFOBGM-TZIWHRDSSA-N 498.576 3.918 0 40 JHAB Cc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]31)C(=O)N2 103518124 LLJXKGUBFDFFLN-RTAAPDIRSA-N 494.526 3.783 0 40 JHAB Cc1ccc(NC(=O)[C@@H](C)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(Br)c1 108990387 RZQJAAYZAIQTFH-HZPDHXFCSA-N 487.398 3.780 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@]3(O)[C@@]2(C)[C@@H](OC(C)=O)C1 123399089 DINVVYUMTHIWBX-GGPVEJSDSA-N 450.572 3.549 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(OC)cc1 222541692 RUDDDNSGKFOFTR-DEOSSOPVSA-N 450.510 3.599 0 40 JHAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 222905968 LVBUMVBLCCYWFA-CQSZACIVSA-N 453.764 3.687 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1N1C(=O)CCC1=O 223350715 SNUTXXAMHGIIGE-UHFFFAOYSA-N 452.488 3.942 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2ccc(C)cc2)cc1 223729984 IUOADVMEOVEYSY-UHFFFAOYSA-N 498.601 3.793 0 40 JHAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)cc1 223761409 GIAQAFZKVZONLL-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224840208 QPAPLMQWFOZHHU-IBGZPJMESA-N 494.057 3.830 0 40 JHAB C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225038622 RCYIYHXLXQSKHF-JTQLQIEISA-N 474.391 3.700 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 225619178 KRVNFMJGNKUUFP-UHFFFAOYSA-N 491.053 3.746 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225671882 BPFKBIDTUHCRIF-SFHVURJKSA-N 483.996 3.906 0 40 JHAB COc1cc(C(N)=O)cc(I)c1OCc1cccc(Br)c1 226326557 ZHCHIYZFNMRCHB-UHFFFAOYSA-N 462.081 3.740 0 40 JHAB CC1(C)O[C@@H]2O[C@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O1 245253831 GVKXHENFQCEZRB-SDVOOXDOSA-N 462.542 3.593 0 40 JHAB Cc1c(C(=O)N2CCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)sc2ncn(C)c(=O)c12 257234821 GVGIBPBBVXWMFN-KRWDZBQOSA-N 452.511 3.999 0 40 JHAB Cc1noc(C)c1CC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257275044 NNRXQOWQUKLIAE-CHQQOIJLSA-N 468.550 3.989 0 40 JHAB COc1ccc(OC)c(-c2n[nH]c(C(=O)N3C[C@@H]4C[C@@]5(C)[C@H](CCCC[C@@H]35)N4C(C)=O)c2C)c1 257306969 SWTBFFOVDRCCJY-OFCWLIIESA-N 466.582 3.796 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3CCCCC3)Oc3cc(C)ccc32)cc1 260844172 GFKBZWCRUHJHIP-HSZRJFAPSA-N 458.580 3.656 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccc(C)cc32)cc1 260846224 JHKYBZFSMXRJEK-XMMPIXPASA-N 484.549 3.594 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 260947404 VLMCTCBJMYIMNQ-MRXNPFEDSA-N 483.030 3.996 0 40 JHAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC2CC2)cc1Cl 408582587 XEOAJNKGVATXAT-UHFFFAOYSA-N 489.757 3.967 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCC(Cc4ccccc4)CC3)cc2)CC1 408619000 HLTMIMUHJLBECF-UHFFFAOYSA-N 470.635 3.967 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408655428 CYBQQKMWWPBIRT-REIWIRAVSA-N 494.931 3.846 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1C 408658522 JPERBHSUJGJTBV-OFAXGOBFSA-N 458.514 3.718 0 40 JHAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2c(C)cccc2C)C1 408664444 CACRKTLUBLHWLV-INIZCTEOSA-N 459.340 3.909 0 40 JHAB COC(=O)C(=Cc1ccc(OCC(=O)Nc2cccc(C)c2)c(Br)c1)C(=O)OC 409053952 DZVKWIVFWCAJCU-UHFFFAOYSA-N 462.296 3.504 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1N 409090405 QOZPDWYMYIKOFE-UHFFFAOYSA-N 460.401 3.947 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)cc(Br)c3O)C2=O)c1 409100853 VNKQWVQVWZNUDA-VIZOYTHASA-N 464.703 3.648 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 409355550 CKIBKUYAAHJZFE-UHFFFAOYSA-N 461.547 3.638 0 40 JHAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)no1 512073687 OIPQGPVKRKXBKP-FOIQADDNSA-N 479.562 3.725 0 40 JHAB Cc1nc(CN2CC[C@@]3(CN(C(=O)C4CC(F)(F)C4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106406 CVLXWGCFVCVVOT-AVRDEDQJSA-N 477.581 3.619 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3C(C)(C)CC)cc2c1 927931 YYBACVVJIFYNDU-UHFFFAOYSA-N 450.543 3.854 0 40 JHAB O=C(Nc1ccccc1F)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 1335875 SLMYJPINIDEPIN-KRWDZBQOSA-N 453.470 3.652 0 40 JHAB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2291087 ANPFIYXESGRKTB-OAHLLOKOSA-N 466.339 3.827 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 3339697 UZLIIDRLWZWEIO-UHFFFAOYSA-N 470.934 3.887 0 40 JHAB C[C@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccc1 3525477 PJPSMWZMRUGUQD-IBGZPJMESA-N 478.570 3.862 0 40 JHAB CCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O 6481658 JHQZPKKRFCOVOL-UHFFFAOYSA-N 456.593 3.577 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCc2ccc(-n3cccn3)nc2)c1 8720742 NWEAGFIHSFFNMJ-UHFFFAOYSA-N 497.964 3.660 0 40 JHAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2CC(N)=O)c1 8753474 HVWOMCUKFSEPNB-UHFFFAOYSA-N 474.384 3.541 0 40 JHAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccnc2)cc1 9005513 ZAWCGMQNXSVKOI-QFIPXVFZSA-N 458.605 3.809 0 40 JHAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCCCC2)N1CCN(Cc2cn3ccccc3n2)CC1 9115485 QHZQDNACOSOGMV-UHFFFAOYSA-N 472.568 3.886 0 40 JHAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(OC)cc3)c2=O)OCO4)cc1 9225545 VZKWWQCTTGBXFQ-UHFFFAOYSA-N 487.512 3.998 0 40 JHAB CCOC(=O)CCCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1CC 9403253 NQSBHBBEOYKTRF-UHFFFAOYSA-N 479.653 3.752 0 40 JHAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12 9427371 ILJNEDMCVYQVLH-UHFFFAOYSA-N 451.957 3.531 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@H](C)C(=O)N4CCCC4)nc3c2)cc1 9465655 BLGYPKLNIMIYHT-CQSZACIVSA-N 461.565 3.740 0 40 JHAB CC(C)CCn1nc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O 9630793 VSGMMQVPOIZOCN-UHFFFAOYSA-N 451.567 3.684 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCOCC1 9631882 JOUAKBJWIMTGTI-UHFFFAOYSA-N 485.537 3.724 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)nn1-c1ccccc1F 9637546 VVFYUYLRTAUTTP-UHFFFAOYSA-N 458.497 3.917 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(NC(=O)/C=C/c4ccccc4)n3)sc2c1 9818931 SUWWLKRCCFJXSZ-JXMROGBWSA-N 498.611 3.989 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCCO4)cc2)cc1 9831912 AHGGCZTXTTWKAR-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB Cc1ccc(NC(SCC(=O)Nc2ccccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974325 CWIKVTDFUGEVKT-UHFFFAOYSA-N 466.563 3.658 0 40 JHAB CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 10402676 NTRCFMPVKGDXJK-OAHLLOKOSA-N 454.552 3.714 0 40 JHAB COc1ccc(Cn2nnnc2S[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 11622960 PTXNPFQNOOENQB-GFCCVEGCSA-N 453.446 3.748 0 40 JHAB COc1ccc(-c2cc(C(=O)NCc3ccccc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 11696168 WJUQOTSIPUSGTF-FQEVSTJZSA-N 490.585 3.705 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341959 NALDTNMYLRDTSF-MRXNPFEDSA-N 454.383 3.619 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)CC2)cc1 12639073 LFHNEMFFJJCXCE-UHFFFAOYSA-N 478.574 3.682 0 40 JHAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1 12659333 ANNNOIZFDGPVNC-FORZRCRJSA-N 474.594 3.717 0 40 JHAB in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 12660007 WQNDDDOOTRAKJB-NEWSRXKRSA-N 471.641 3.696 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1OC 12730419 IBESIMCYPVJURU-UHFFFAOYSA-N 472.588 3.579 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1 12770804 JBKFKHDWEBMHDW-HSZRJFAPSA-N 472.607 3.777 0 40 JHAB O=S(=O)(c1cccc(Cl)c1)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 12892926 LOPIAXLUTNHQSU-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB Cc1c(Cl)cccc1Nc1nn(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c(=S)s1 12907971 FGQHYLBXSWWKAP-INIZCTEOSA-N 454.021 3.660 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C[C@@H]1Sc2ccccc2NC1=O 12978665 JOJJYESSHBPHDR-KRWDZBQOSA-N 462.369 3.658 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 13031145 WVAIDTIKAVOABQ-QGZVFWFLSA-N 475.998 3.896 0 40 JHAB C[C@@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccccc1 13038366 DCBUSGVFDFEPEU-NRMGUKERSA-N 456.564 3.835 0 40 JHAB O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 13113542 DLYWBGCQOCOLQZ-QYBDOPJKSA-N 494.569 3.684 0 40 JHAB COc1ccc(OC)c(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@@H]3C2=O)c1 13381903 FOQLRPRGMFJKOB-MUUJNTARSA-N 455.510 3.635 0 40 JHAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502953 LWAHQSCTLSACGJ-JOCHJYFZSA-N 493.695 3.693 0 40 JHAB O=C(NCCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13678548 DWJFBRLOZQBUBZ-JOCHJYFZSA-N 456.951 3.655 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 13686397 VQYFWKAAGFDVAF-QHCPKHFHSA-N 483.565 3.939 0 40 JHAB Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 14864960 CJIRZSRFURQNHE-UHFFFAOYSA-N 478.636 3.675 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OCC)cc1 15018594 YTOJIIHWAKHXQW-PZHBDVNGSA-N 482.989 3.850 0 40 JHAB CCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCc3cc(OC)c(OC)cc3C2)no1 15673374 CROHNMGWWRQHOO-ICSRJNTNSA-N 455.599 3.778 0 40 JHAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)ccc1OC 15970418 PLMGLCNQSVZTEK-UHFFFAOYSA-N 456.948 3.649 0 40 JHAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1cccc(Cl)c1 16214792 VIMOHBDYQZQITC-UHFFFAOYSA-N 460.983 3.907 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C(C)(C)C)cc3)CC2)cc1 18151146 BYFLVEJFQIJYGG-UHFFFAOYSA-N 458.624 3.888 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C[C@@H]1C(=O)Nc1ccc(OC)cc1OC 19819118 WMIZPYAWRBKDBF-KRWDZBQOSA-N 458.898 3.796 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Br)c2)C1 19857781 STTGAFJFAAMCCC-INIZCTEOSA-N 451.386 3.938 0 40 JHAB COc1ccc(Br)cc1CN1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 19889502 JEYYZXQDWJKCIG-UHFFFAOYSA-N 465.388 3.801 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 20451027 SICOCKXTHIMBCC-KRWDZBQOSA-N 472.538 3.916 0 40 JHAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@H]2[C@@H]1C 20467061 QDRJFHHFUCJXKC-RAMVYFITSA-N 458.643 3.626 0 40 JHAB biogenic,in-vitro O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 20572236 XHRDLHFNGOLTQE-QUIZSENMSA-N 496.954 3.989 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(OCc3csc(C)n3)cc2)N2CCOCC2)cc1 20927076 LNDVESXNEMRCEF-DEOSSOPVSA-N 467.591 3.842 0 40 JHAB CCOC(=O)N1CCN([C@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698080 USLHSUSPUUMOQQ-XMMPIXPASA-N 496.995 3.823 0 40 JHAB O=C(CN1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1)Nc1cccc(F)c1 22787787 QJRQQCPCXGVDRC-UHFFFAOYSA-N 477.565 3.547 0 40 JHAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=S 22918097 QXXKSKATLAKHAY-UHFFFAOYSA-N 457.987 3.775 0 40 JHAB COc1cc(CNCCNC[C@H](C)O)cc(Br)c1OCc1ccccc1Cl 23469515 FKRZEXLZYYMERF-AWEZNQCLSA-N 457.796 3.750 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 24182171 DRQRIALOLFCZRA-QHCPKHFHSA-N 476.042 3.795 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1ccc(Cl)c(Cl)c1 24236151 BRCQFRDSMHTPQN-CQSZACIVSA-N 477.300 3.564 0 40 JHAB O=C(Cc1coc2ccc3ccccc3c12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24243768 SLDDBBZQBJKKFT-UHFFFAOYSA-N 458.543 3.542 0 40 JHAB CCC(=O)c1ccc(OC[C@@H](O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1 24838191 HBKMAQHYFOAQFM-LJQANCHMSA-N 478.636 3.771 0 40 JHAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 26100273 MJMOJOIDQMSYSR-UHFFFAOYSA-N 450.608 3.676 0 40 JHAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(I)cc2)c1 30860946 OFKNVKOZIHBGCC-UHFFFAOYSA-N 450.685 3.568 0 40 JHAB O=C(Cc1csc(-c2ccco2)n1)N1CCN(CCCc2nc(-c3cccs3)no2)CC1 32909610 DCMJPCZJEZQZCO-UHFFFAOYSA-N 469.592 3.834 0 40 JHAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 32947283 NOHNXROWPCODRV-SJORKVTESA-N 472.563 3.636 0 40 JHAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC)c(Cn3nnc4ccccc43)c2)N1 36368047 GDXKOVXXFUPZQA-RDGATRHJSA-N 467.529 3.746 0 40 JHAB biogenic O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 39747982 HYBCPIYRGWIQQJ-UHFFFAOYSA-N 462.015 3.975 0 40 JHAB COC(CN(C)C(=O)Nc1ccc(-c2ccc(NC(=O)N(C)CC(OC)OC)cc2)cc1)OC 40545861 JFIRJXIRFYDLDR-UHFFFAOYSA-N 474.558 3.519 0 40 JHAB COc1ccccc1Cn1c(SCC(=O)NCc2ccccc2)nc2ccsc2c1=O 57425546 DDQNGTKPOIQSKW-UHFFFAOYSA-N 451.573 3.923 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589683 RUSCHMGRWIWNQL-QHCPKHFHSA-N 478.597 3.611 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1 57688627 JEFFIDHBFYTZLC-UHFFFAOYSA-N 480.590 3.756 0 40 JHAB O=C(CN1CCN(c2ccccc2O)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 58172355 ULPQFQSEUIDLGA-UHFFFAOYSA-N 465.575 3.580 0 40 JHAB CCN(CC)C(=O)CN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccccc2OC)c2ccccc21 59204689 JCLNRNDXDXLYFA-MUUNZHRXSA-N 484.556 3.836 0 40 JHAB O=C(Nc1cccc(NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c1)c1ccncc1 71835270 VMDPNZHLGSGPKH-XZOQPEGZSA-N 481.512 3.546 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3ccc(C)cc3)N2c2ccc(C)cc21 97513842 HXHIZMRTCSSCLD-YZWPFYHMSA-N 470.569 3.941 0 40 JHAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)-c1cc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)ccc1C3)[C@H]1C=C[C@H]2C1 100505725 IRPBMOXTQMUNFV-WYFNVVLCSA-N 488.543 3.881 0 40 JHAB CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccc(OC)cc1 101160787 ITPIJAVEZTUISF-UHFFFAOYSA-N 454.552 3.790 0 40 JHAB COC(=O)c1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101266789 DNKFGSHKUNQSLI-WXNNJLFXSA-N 457.914 3.807 0 40 JHAB COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 103939232 VPHMTPPTWZZVJI-FWJAZRMLSA-N 456.564 3.829 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(-n2ccnc2)cc1 216468919 NRPMQUNBGZGEHZ-UHFFFAOYSA-N 464.522 3.523 0 40 JHAB COc1ccc(C(=O)N2CCc3cc(Br)ccc32)cc1S(=O)(=O)N1CCCCC1 222915490 PQHFFLJOQQIXEQ-UHFFFAOYSA-N 479.396 3.835 0 40 JHAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC(C)(C)C)c1 223055717 GLUXGFRZDGJICW-GOSISDBHSA-N 454.567 3.731 0 40 JHAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223287262 HCVGNUOKEPTTCV-FCHUYYIVSA-N 450.564 3.882 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 223289538 DZTOTSNMINJVIE-OAHLLOKOSA-N 499.004 3.916 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 223559017 QERFXSBVNIAKMI-PZJWPPBQSA-N 474.623 3.556 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1cc(Cl)ccc1Cl 224152679 RAARMANULNXNSJ-UHFFFAOYSA-N 459.395 3.873 0 40 JHAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 224655357 OEAUPFGUYWEEGN-NRFANRHFSA-N 485.650 3.627 0 40 JHAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccccc1F)S(C)(=O)=O 224844926 CJRPNXNBWMSIGP-QFIPXVFZSA-N 461.603 3.673 0 40 JHAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225066388 NPSUAGGTZQBMAJ-QFIPXVFZSA-N 487.666 3.527 0 40 JHAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(C)cc1C 225073608 DMMFPUUARMJEBD-HSZRJFAPSA-N 474.623 3.533 0 40 JHAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CC3)n2)C1 226003879 VUXJBZUQEGVVSV-RTBURBONSA-N 465.671 3.734 0 40 JHAB O=C(NC1CCCC1)c1cnn2c([C@@H]3CCCN3C(=O)c3cccc(Cn4cccn4)c3)ccnc12 257264125 LTAUAAUZDPQWJA-QHCPKHFHSA-N 483.576 3.624 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 260764726 LQNHKLLLUWWPGG-CABCVRRESA-N 454.976 3.698 0 40 JHAB CCn1c(S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632716 JTVLAQFIOCEUEV-RGEXLXHISA-N 486.550 3.630 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 408635590 FMLZXPVXBJQPKX-UHFFFAOYSA-N 467.758 3.589 0 40 JHAB COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408636411 PYRGBNWWNMZQQL-UHFFFAOYSA-N 474.623 3.695 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5)C4)c3)C(=O)[C@@H]2C1 408644872 TXOHUFVBVYXLTL-OFAXGOBFSA-N 458.514 3.799 0 40 JHAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCC1 408696898 FXCYZOIPSXOVNV-UHFFFAOYSA-N 453.358 3.885 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OCC)c(OC)cc2Br)C1=O 409011774 IMPAFFDPNKDZPH-CYANDVJASA-N 458.330 3.844 0 40 JHAB COc1ccc(NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409375533 MFWANFQIBCCLDJ-UHFFFAOYSA-N 496.589 3.666 0 40 JHAB COc1cc([C@H](CC(=O)N[C@H](c2ccccc2)c2nccn2C)c2oc(C)cc(=O)c2O)ccc1O 524729235 KOAVGZXQBYROCP-YADARESESA-N 489.528 3.529 0 40 JHAB biogenic Cn1ccc(NC(=O)CN2CCC[C@H]2c2csc(NC(=O)c3ccc(C(C)(C)C)cc3)n2)n1 585272168 LULVUCYQJCHEQO-IBGZPJMESA-N 466.611 4.202 0 40 JHAB COCC(=O)N1CCN([C@H]2CC[C@H](C(C)(C)C)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585286773 IQSOVTAVODRKRY-AZSVPQILSA-N 460.659 3.809 0 40 JHAB O=C(NCc1ccc2ccccc2n1)c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1 642373774 JPMUITBVMOCXDI-UHFFFAOYSA-N 473.514 3.548 0 40 JHAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)COc2ccccc21 643571358 IMSWLDHJPWBWMD-UHFFFAOYSA-N 476.577 3.795 0 40 JHAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(I)cn1 679135 TZTARAIOJNLIET-UHFFFAOYSA-N 492.136 3.584 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)cc2c1 918401 XWJNTTSIYBFAMW-SFHVURJKSA-N 496.507 3.925 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1 1139293 RKWQNADKHLVIFC-PRWBYUBPSA-N 468.600 3.810 0 40 JHAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(C)=O)cs2)cc(OC)c1OC 1365580 LDUFYLLUDQIPNS-UHFFFAOYSA-N 453.520 3.997 0 40 JHAB Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2135287 LXRUOIZEFNBILZ-RNODOKPDSA-N 498.919 3.830 0 40 JHAB biogenic Cc1ccc(S(=O)(=O)N(C)c2ccc(OS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1C 2628249 CXIRYSHLFKSMHP-UHFFFAOYSA-N 489.571 3.667 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 2656673 DOWDUZDXDHTMFG-UHFFFAOYSA-N 477.586 3.917 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1Cl 2726474 SOQCBRYRJHQMBN-UHFFFAOYSA-N 464.031 3.950 0 40 JHAB O=C(OCC(=O)N1CCc2ccccc21)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 3370770 QUFMNRYQRYNCIM-UHFFFAOYSA-N 460.873 3.887 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(Br)c3)nnc12 3375691 FOJVUIFKZASTIZ-UHFFFAOYSA-N 472.368 3.948 0 40 JHAB Cc1cc(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1CCc1ccc(F)cc1 3421669 LPBOQSFAWAUUND-UHFFFAOYSA-N 462.477 3.509 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)[C@@H]1CCS(=O)(=O)C1 4165768 JDYVIOMWCLFIKE-MRXNPFEDSA-N 483.059 3.841 0 40 JHAB CCCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6481396 BJNLDEXXINUXBY-INIZCTEOSA-N 480.034 3.846 0 40 JHAB COCCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc3c(c2c1=O)CCC3 6904603 DDKDEURIPXORRY-UHFFFAOYSA-N 489.619 3.731 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccs3)nc2s1 8605995 RNTMPJZICDKSPG-UHFFFAOYSA-N 454.533 3.774 0 40 JHAB C[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 8631529 NRRFCAMNNZRQQK-GFCCVEGCSA-N 478.876 3.550 0 40 JHAB COc1cc([C@H]2S[C@@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC 8716643 ZLHXMEDFNYDOGB-IZHWHUGBSA-N 469.563 3.677 0 40 JHAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 8719002 WYEMLGLGHUIUTN-UHFFFAOYSA-N 479.480 3.523 0 40 JHAB COc1ccc(C(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)s2)cc1 8860178 NUQDBKIIPMYRAN-OAHLLOKOSA-N 498.586 3.522 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994769 UWSHAGYBGLJGAL-UHFFFAOYSA-N 490.560 3.557 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc4ccccc34)C2)cc1 9134258 VRHSUEKJSLHARL-LJQANCHMSA-N 451.548 3.838 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCO2)ccc1N1CCCCC1 9218470 CSOSNFQTYRSGKP-NRFANRHFSA-N 459.568 3.604 0 40 JHAB COc1ccc(CNC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)cc1 9250426 UUTOZNSQWYWVAK-UHFFFAOYSA-N 487.375 3.950 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 9378154 GYGWIKQAGLFLEU-UHFFFAOYSA-N 489.557 3.629 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)cc2)n1 9463511 DGIUVKSVUBAUMM-UHFFFAOYSA-N 491.529 3.992 0 40 JHAB Cc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)n[nH]2)cc1 9481998 HVWZERRXUWQZEZ-UHFFFAOYSA-N 459.531 3.784 0 40 JHAB C[C@@H](NC(=O)CSc1nnc(NC[C@@H]2CCCO2)s1)c1ccc(Br)cc1 9548606 PHBSBZAEAZNSND-RISCZKNCSA-N 457.419 3.861 0 40 JHAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 9599627 HDBQWCXJXSOQFU-NRFANRHFSA-N 496.589 3.667 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9670350 ZMTAXEHPFYXVNG-UHFFFAOYSA-N 490.947 3.818 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1SCC(=O)N1CCCC1 9725602 YRXOANVNMFIQGZ-UHFFFAOYSA-N 487.647 3.828 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2-n2cccc2)cc1 9738008 NMVBYAUKGSOGJL-UHFFFAOYSA-N 461.547 3.924 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)C[C@H](C)O1 9768082 FZPSNVMNTJWLCA-KBPBESRZSA-N 458.458 3.635 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(C)cc2)c2ccccc2)cc1OC 10110486 JLQWELLMFIJLBO-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nnc12 10266773 AYCGIOKWGNIZHJ-JENIJYKNSA-N 498.653 3.977 0 40 JHAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10281049 KRAKAJULNGYSFP-UHFFFAOYSA-N 473.614 3.529 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4cncn4)cc3)cc2)cc1C 10388024 XLOOGNLLKRCOHH-UHFFFAOYSA-N 461.547 3.996 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCc2nnc3ccccn23)cc1OC 10430494 QWXLDRWLNQIJGL-UHFFFAOYSA-N 454.490 3.529 0 40 JHAB Cc1cc2oc(C(=O)N(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2cc1Cl 11914591 BMCGPXLZXKXYQN-ZDUSSCGKSA-N 451.953 3.646 0 40 JHAB COc1cc(-c2noc(CSc3nc(-c4ccccc4)cc(=O)[nH]3)n2)cc(OC)c1OC 12414989 ONJYFDTXXRDQIF-UHFFFAOYSA-N 452.492 3.805 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NCCC(C)C)c3ccco3)n2)cc1 12479873 ZNDDOIXROKZEQV-XMMPIXPASA-N 490.564 3.767 0 40 JHAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12564196 NDYDOYQQTZACQX-UHFFFAOYSA-N 497.429 3.988 0 40 JHAB CCOc1ccc([C@@H]2CCCN2C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 12599330 DKYXURQJLXOXEI-QFIPXVFZSA-N 457.534 3.804 0 40 JHAB C[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)c1ccccc1 12601685 NZMYESHNHKFWQB-LJQANCHMSA-N 468.623 3.600 0 40 JHAB COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)N(C)C)c1 12787210 SXIRQCGYAAZICN-AREMUKBSSA-N 493.629 3.869 0 40 JHAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)C12CC3CC(CC(C3)C1)C2 12787868 FLXFSLUGLRKJLL-QRYOHXEKSA-N 453.988 3.921 0 40 JHAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 12910498 NLNRWHJDAVJFIX-UHFFFAOYSA-N 457.499 3.701 0 40 JHAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2cc3ccc(OC)cc3nc2C)CC1 12978388 LHZPYXVNTBUQPP-QHCPKHFHSA-N 467.953 3.877 0 40 JHAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)NC(=O)c3cccn3C)c12 13098604 UCJGGCNEFKRIIM-UHFFFAOYSA-N 499.552 3.909 0 40 JHAB CC(C)CN(C(=O)CNc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13148178 VZAVRANJMSSGIT-UHFFFAOYSA-N 490.391 3.575 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)c1 13506246 RWLPRQZFDAIONL-DEOSSOPVSA-N 492.601 3.715 0 40 JHAB COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506816 GRZGEWYKEMWZLN-SANMLTNESA-N 489.572 3.847 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13509053 YPBOUMNVORPDIH-DEOSSOPVSA-N 495.942 3.761 0 40 JHAB O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 13583599 BQTRNRMWXXUMAN-UHFFFAOYSA-N 479.577 3.930 0 40 JHAB NC(=O)c1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 14076072 NOJPFEJKSADSNU-UHFFFAOYSA-N 482.345 3.515 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2 14241399 YCLWAWUKARANLS-DKERFCRFSA-N 488.650 3.800 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)ccc1OC 15621196 PXHYRQNASSFNGB-CQSZACIVSA-N 469.401 3.979 0 40 JHAB O=C(c1cccs1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 17169956 FBQSYQTWZQEETN-UHFFFAOYSA-N 456.545 3.913 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)N1CC(=O)Nc2ccccc21 18523231 HHYQUBPEEPXZJG-HJPURHCSSA-N 470.481 3.671 0 40 JHAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@H](c1ccc(Br)cc1)N1CCCN21 19171411 SRCXNUZLSXTUNZ-SQNIBIBYSA-N 491.183 3.747 0 40 JHAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 19522936 GZGNWXRRYRSQFC-RUZDIDTESA-N 485.636 3.739 0 40 JHAB CNc1snc(C)c1C(=O)OCC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccco1 21669938 MJZRDZCPTCXDSE-QGZVFWFLSA-N 454.508 3.630 0 40 JHAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(=O)NCc1ccccc1 21815883 KUYBHOMDAXGEPE-OUKQBFOZSA-N 480.952 3.784 0 40 JHAB O=C(c1ccc(O)cc1)C1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1 22356721 NFILIUXIHIDOOA-UHFFFAOYSA-N 453.498 3.826 0 40 JHAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2c(OC)cccc2OC)cc1 22716177 XUSCKNIODQELMV-UHFFFAOYSA-N 479.558 3.997 0 40 JHAB CN(CC(=O)N1CCc2sccc2[C@@H]1c1cccs1)Cc1nc2ccccc2c(=O)[nH]1 28927252 NMIVJQMANYKEKH-JOCHJYFZSA-N 450.589 3.652 0 40 JHAB O=C(NCc1ccc(-n2ccnc2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 30864851 CZWPWHBCZZWZNZ-UHFFFAOYSA-N 458.971 3.630 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)N2CCCCC2)cc1 32903748 FFWWRTUOXCENFU-JOCHJYFZSA-N 462.550 3.814 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1cc2ccccc2oc1=O 32981934 MZJKKCMDMRSMMR-UHFFFAOYSA-N 496.463 3.771 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)c2ccccc2)nn1)Nc1cccc(Br)c1 33298311 HVXDGDSVOAWCQW-UHFFFAOYSA-N 464.366 3.803 0 40 JHAB COc1ccc(NC(=S)N[C@@H](NC(=O)COc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 35168671 FJKAKLZBIMOXSP-QGZVFWFLSA-N 492.812 3.882 0 40 JHAB O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1cc(-n2cnnc2)ccc1Br 35684183 VWNQJPZJFLQBDE-UHFFFAOYSA-N 468.355 3.837 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C)n1-c1ccc2c(c1)OCCO2 39476936 WHVSPTLHPNGKFH-UHFFFAOYSA-N 488.496 3.558 0 40 JHAB COc1ccc(-c2cc(NC(=O)COc3c(C)cccc3C)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC 41024965 DMCQEHAIPHQKOW-LJQANCHMSA-N 499.589 3.561 0 40 JHAB CCOc1ccc(Oc2ccc(S(=O)(=O)NCc3ccc(N4CCCN(C)CC4)nc3)cc2)cc1 48367791 QIRSYLCSWDIIME-UHFFFAOYSA-N 496.633 3.893 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c4ccccc43)n2)cc1 49002806 CZPCBSZPHQPVJB-UHFFFAOYSA-N 454.486 3.876 0 40 JHAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1ccccc1C 49004103 IYYKUPZHTNZYSZ-UHFFFAOYSA-N 466.588 3.976 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1Cl 67218616 PGJDQYYGAUKJFF-UHFFFAOYSA-N 473.913 3.962 0 40 JHAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(Cl)c(Cl)c1 71328428 KEHVUGFWONBNML-UHFFFAOYSA-N 488.287 3.737 0 40 JHAB COc1ccccc1CNC(=O)c1cn(-c2ncccc2-c2nc(-c3ccccc3)no2)cn1 71768579 OWSYTLMQRIHBCX-UHFFFAOYSA-N 452.474 3.923 0 40 JHAB COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCC(=O)O)C=C3C)nc2c1 72321022 RPXLFECQPNLNPG-FHWLQOOXSA-N 455.555 3.728 0 40 JHAB biogenic,in-vitro O=C1[C@@H]2[C@H](c3cccnc3)N[C@@H](Cc3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 95346157 JGAFSLQGKQERLF-CMOCDZPBSA-N 462.347 3.906 0 40 JHAB C[C@@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222720146 ZCNHYCARTNFLHK-OAHLLOKOSA-N 452.960 3.535 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223303406 FKVNMJMBJONNQR-HSZRJFAPSA-N 487.666 3.646 0 40 JHAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223709859 UHDWGICNNIEOMC-FGZHOGPDSA-N 465.531 3.664 0 40 JHAB Cc1cccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 224149306 ISUOZKBBKOVYAR-UHFFFAOYSA-N 462.622 3.619 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224168873 RDGILODXINYNAX-DEOSSOPVSA-N 499.677 3.936 0 40 JHAB CCOC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)sc2c1CCCC2 224375983 DRJRJSQTLXOXRB-UHFFFAOYSA-N 492.604 3.708 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NC[C@@H](C)c1ccccc1)O2 224492930 BNNSGIMAJLAIGG-DVECYGJZSA-N 450.560 3.871 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225084568 RZNMNFWKVNDQGW-DEOSSOPVSA-N 495.645 3.939 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1 225302280 CTSCXHFYVVCZAI-UHFFFAOYSA-N 456.486 3.819 0 40 JHAB COc1cccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 226058780 CYUQJPBRBUEVKF-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 245229540 AMUNUHTVZGNSHN-SRCYTUNASA-N 468.525 3.777 0 40 JHAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc(Br)c1)S(C)(=O)=O 408558131 QBSFZXSSYKOAOZ-NSHDSACASA-N 461.765 3.904 0 40 JHAB CCCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408583337 HOTJKCFVULNGAZ-LJQANCHMSA-N 453.402 3.645 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(OC)c(I)c2)c(OC)cc1Cl 408624267 GJSFETWDECDGSS-UHFFFAOYSA-N 483.711 3.771 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)c(OC)c1 408666813 SSHZCOZPZKVVRT-GFCCVEGCSA-N 467.305 3.545 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 408713537 GUMLGSUSWYTRKM-CQSZACIVSA-N 475.369 3.858 0 40 JHAB COC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)ccc1Cl 409262820 IYLRSNOEZTYMBJ-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCn1cc(C)cn1 585272393 SSTOIZKIAQBFPD-UHFFFAOYSA-N 469.557 3.824 0 40 JHAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1C 585273247 YQLVKDAIQPFIGE-UHFFFAOYSA-N 469.557 3.824 0 40 JHAB COc1cc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1ccnc1 585282179 YQVOVFSIWXSGIY-NDEPHWFRSA-N 495.620 3.538 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccccn3)CCO2)C1=O 643556135 JHCKQHJTFZVKCQ-HHHXNRCGSA-N 465.594 3.727 0 40 JHAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(=O)OC)n2CC)cc1 903543 BSHXFGKUPYRPEC-UHFFFAOYSA-N 454.552 3.957 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cnn(C)c3C)n2)cc1OC 919998 HFYQYAYEPLAOHZ-UHFFFAOYSA-N 481.500 3.630 0 40 JHAB O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)CC1 1325093 NZMQLVWGVOAOEO-UHFFFAOYSA-N 497.481 3.993 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1339262 AUQLKHDDVOGJKJ-RUZDIDTESA-N 469.501 3.704 0 40 JHAB COC(=O)[C@@H](C)SC1=Nc2cc(OC)c(OC)cc2C2=NC(=O)[C@@H](CC3CCCCC3)N12 1394616 CPVRMDIAWSEXJL-CXAGYDPISA-N 459.568 3.927 0 40 JHAB CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1419182 QKTRZRBCMOGWDA-UHFFFAOYSA-N 489.507 3.745 0 40 JHAB COc1cc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc(OC)c1 2366460 WKDJDQPIZVCLCX-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)n1Cc1ccco1 3317970 NMRWHOSIBWNVHJ-UHFFFAOYSA-N 470.547 3.570 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 3447698 XKFYNSJJYARNKA-UHFFFAOYSA-N 472.588 3.842 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 5706812 XPJAHPOAFDDPPF-JWQCQUIFSA-N 485.540 3.818 0 40 JHAB CCNc1ccc2c(C)c(I)c(=O)oc2c1I 6089255 XLZZFIYPVNFOEC-UHFFFAOYSA-N 455.033 3.742 0 40 JHAB COCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6442691 MSBJWNCLSJCAPM-UHFFFAOYSA-N 481.618 3.563 0 40 JHAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1nc(C)c(C(=O)OC)s1 6878460 MHTKBCDXPQHVHE-UHFFFAOYSA-N 475.596 3.776 0 40 JHAB COc1ccc(C[C@H](C(=O)Nc2ccc(I)cc2)[C@@H](C)C(=O)O)cc1 8432462 UNTXCKRKTHFGCQ-PXAZEXFGSA-N 453.276 3.818 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1 8672546 NMMCECJORDDLGS-LJQANCHMSA-N 477.594 3.676 0 40 JHAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 8738820 WQZLLYQIRHNZTI-MBDNFAEBSA-N 455.518 3.889 0 40 JHAB COCCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 8750254 UKXFUKHDQAIMBC-QGZVFWFLSA-N 451.592 3.891 0 40 JHAB Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2Cc2c(F)cccc2Cl)n(C)c1=O 8926319 XNYWODCMIXJXCO-UHFFFAOYSA-N 493.720 3.829 0 40 JHAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O[C@H]3CCOC3=O)c2)cc1 8929329 ABTPVMOUHHQRTC-QHCPKHFHSA-N 481.526 3.563 0 40 JHAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3 9034075 HKEDKSBUCDQCBS-DEOSSOPVSA-N 486.524 3.658 0 40 JHAB biogenic Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 9287098 WONMRDDBHKYJGN-KRWDZBQOSA-N 450.926 3.907 0 40 JHAB Cc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)cc1 9380881 DWARQBQHDWTPTC-QHCPKHFHSA-N 469.588 3.907 0 40 JHAB COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)N1CCOCC1 9389464 OMRLAABIRXTXOZ-UHFFFAOYSA-N 462.502 3.977 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3cccc(F)c3)n2)cc1OC 9530612 OPQXKLARJCXCKE-IBGZPJMESA-N 492.536 3.936 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9596093 MTMTVKKPGFIPSB-ODCWNRFASA-N 451.523 3.565 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(F)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 9613914 IZXPQEXYRZKMKM-IBGZPJMESA-N 462.861 3.516 0 40 JHAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 9670913 UBLIALMIKGRUQM-CYFREDJKSA-N 452.576 3.714 0 40 JHAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1Cl 9713422 ICXNVFDTFUAUMS-AWEZNQCLSA-N 491.935 3.618 0 40 JHAB CCOc1ccc(NC(=O)CN(C)[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCC1 9723767 XBBCRBKCZDDFPS-QFIPXVFZSA-N 471.623 3.818 0 40 JHAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCCC2 9747850 GGIFKIIFNZGWJR-UHFFFAOYSA-N 468.545 3.823 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccc(C)cc2)cc1OC 10110241 RFLBTFWRDYZIIZ-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB CC1(C)CC(=O)c2sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc2C1 10187150 ZXRAVKUMAQOCJW-NSHDSACASA-N 474.029 3.805 0 40 JHAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1 10877075 WBMGDNNMWXLZKG-AWEZNQCLSA-N 456.037 3.523 0 40 JHAB CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1 12481399 YHRQAXLLKCNINV-ZEQRLZLVSA-N 478.637 3.518 0 40 JHAB biogenic,in-vitro Cc1nc2cc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc2n1-c1ccccc1 12507085 YTYMHDPIWWJSDC-SANMLTNESA-N 482.540 3.601 0 40 JHAB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)Nc1ccc(I)cc1 12758123 PIRZEWJRISEUMC-OAQYLSRUSA-N 489.313 3.617 0 40 JHAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1cccs1 12792962 LLLGTQZNGAJCNX-QGZVFWFLSA-N 490.478 3.875 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)c2ccc3ccccc3c2)c(=O)[nH]c(=O)n1Cc1ccccc1 12795201 BWYBEINMCKZVKV-UHFFFAOYSA-N 466.497 3.760 0 40 JHAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C(C)(C)C)cc1 12823977 WZJINXGDXWAEBK-SGTLLEGYSA-N 459.395 3.957 0 40 JHAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1 13029683 PAGDNEBWLMXORB-SANMLTNESA-N 487.560 3.862 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3csc(-c4ccc(F)cc4)n3)cc2)C[C@@H](C)O1 13037820 YQANZWUIUBGBKL-HZPDHXFCSA-N 489.594 3.928 0 40 JHAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 13075710 JYWGSKSSRZRNST-ACJLOTCBSA-N 473.378 3.867 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 13097126 SIIUXHUPDURWLD-SFHLNBCPSA-N 472.607 3.655 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)NCC(=O)Nc4cccc(C)c4C)c(=O)c23)s1 13115251 ZYHCAKUGUDVCBW-UHFFFAOYSA-N 466.588 3.867 0 40 JHAB O=S(=O)(NCc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 13968760 NOINCMOTDRFYAY-UHFFFAOYSA-N 485.414 3.950 0 40 JHAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3cccc(NC(C)=O)c3)cs2)c1 15881064 UWKUEOSTUARIJQ-UHFFFAOYSA-N 454.508 3.552 0 40 JHAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1csc(COc2ccc(Cl)cc2)n1 16236689 GEZAZGZGPPYKIK-UHFFFAOYSA-N 454.939 3.813 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16740705 PYLNQBYANVIWKY-NLZIUFDSSA-N 476.598 3.930 0 40 JHAB COc1ccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 16840523 UWWFOQPDIUYYDE-UHFFFAOYSA-N 470.504 3.864 0 40 JHAB C/C(=N\Nc1nc2ccccc2c(=O)n1-c1cccc(C)c1C)c1cccc(-n2cnnn2)c1 19333874 VJMHCGXRANRPSM-MTDXEUNCSA-N 450.506 3.814 0 40 JHAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4ncsc4c3)nc2c1 20743003 USRQNCDWUVEQNC-UHFFFAOYSA-N 454.577 3.894 0 40 JHAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c(C)n1C[C@H]1CCCO1 21182414 VGODUYRSPIRJJW-JOCHJYFZSA-N 467.566 3.954 0 40 JHAB COc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(OC)c1 21762895 JLRCSQUDCKEYOT-UHFFFAOYSA-N 452.429 3.760 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2cccc3ccccc23)CC1 22781884 VBPRGCFFOYOIJA-NRFANRHFSA-N 458.606 3.836 0 40 JHAB COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)c(OC)c1 22928661 HLYUULYGAQITIA-RUZDIDTESA-N 462.598 3.713 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(OCc3cn4cccc(C)c4n3)cc2)c1 23240152 BVWJRHKDDNJWFF-UHFFFAOYSA-N 465.531 3.973 0 40 JHAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1 23873298 HLUGPVVZPRHPFR-UHFFFAOYSA-N 466.481 3.627 0 40 JHAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(-n3cncn3)cc2)NC(=S)N1C 24747601 UWPZJEYCSMKLDK-IBGZPJMESA-N 483.395 3.804 0 40 JHAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 24866981 ROYCMYSDEOYOEY-BTVKBFDZSA-N 456.558 3.695 0 40 JHAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OCC 30872275 SBMDFYHFWPCSOJ-AEFFLSMTSA-N 466.625 3.824 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 32640029 CCORUALORCWPJW-RTWAWAEBSA-N 457.621 3.579 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 32640069 CFCLPPGUNVHERP-MOPGFXCFSA-N 464.012 3.616 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3cc(-c4cccs4)n([C@@H]4CCS(=O)(=O)C4)n3)CC2)c1C 33325397 BNVNNOSEVBJKEH-LJQANCHMSA-N 484.647 3.550 0 40 JHAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1cccc(Cl)c1 38201656 UDZXPXCVUHHVJX-OAHLLOKOSA-N 463.719 3.866 0 40 JHAB COc1ccc(CC(=O)N2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)cc1OC 38907873 HHLUXUQKOVESGU-UHFFFAOYSA-N 484.600 3.989 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCn3cnc4ccccc43)c2)cc1F 39564080 ODCFIGYGNUZYPT-UHFFFAOYSA-N 452.511 3.715 0 40 JHAB CC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2ccc(Br)c(C)c2C)c1=O 46079154 MKISSAHGYJTUGH-UHFFFAOYSA-N 469.339 3.887 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3nc4ccc(OC)cc4s3)n2C)cc1 48512835 LRALZIPTKQJUPB-UHFFFAOYSA-N 471.564 3.752 0 40 JHAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cc(C)cc3C)cc2)s1 54360560 VOUIUVVJOAXEOT-UHFFFAOYSA-N 460.581 3.844 0 40 JHAB Cc1ccccc1CNC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21 67318212 NDEKCYMIAODCMH-UHFFFAOYSA-N 451.486 3.738 0 40 JHAB COc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(F)cc3)cc2)cc1OC 67896570 GKJSYWLUMNSDIL-ATIYNZHBSA-N 494.519 3.556 0 40 JHAB biogenic,in-vitro O=C1NN(c2cccc(C(=O)N3CCc4cc(Br)ccc43)c2)C(=O)[C@@H]2CC=CC[C@@H]12 70014148 HSBVABSXGVXMLT-RTBURBONSA-N 466.335 3.612 0 40 JHAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 72191486 AVOBCHIINBLGSP-UHFFFAOYSA-N 456.524 3.530 0 40 JHAB COc1cc2c(c3oc(=O)c(CC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c(C)c13)CCC(C)(C)O2 100788956 XSQZCRPCFAORAW-IYBDPMFKSA-N 471.550 3.763 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](c4ccccc4)C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 101064834 ZQIUMJLZKOEGSC-JVFOSQBJSA-N 496.357 3.600 0 40 JHAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 107939474 RUDUNMJVDOMQJR-UHFFFAOYSA-N 470.547 3.542 0 40 JHAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 109040164 CNJMDKBVMBRAOO-UHFFFAOYSA-N 475.574 3.680 0 40 JHAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 216467925 XNTIJWHVALCTRF-QHCPKHFHSA-N 460.596 3.542 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 222604247 FAFBWXACLSMWMI-CYFREDJKSA-N 456.583 3.847 0 40 JHAB C[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222724473 HXTHNHVAFCKZPV-CHWSQXEVSA-N 473.378 3.797 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)s2)cc1 223358390 SWCCYCCYUNHEMO-UHFFFAOYSA-N 481.397 3.681 0 40 JHAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223626417 DKKGQHSJPJEDLG-UXHICEINSA-N 457.397 3.990 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224623250 PBUYELAOBMORPS-SFHVURJKSA-N 494.057 3.610 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)s2)cc1 225369199 HLAPYAOSYSQBBY-ZDUSSCGKSA-N 450.973 3.960 0 40 JHAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225550618 WJGVZCREBFWUIX-MRXNPFEDSA-N 478.014 3.908 0 40 JHAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)c2)n1 226089869 YQYPAZJYMMSQJD-UHFFFAOYSA-N 486.553 3.749 0 40 JHAB Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1 257241923 IAGABPGUJMSROQ-UHFFFAOYSA-N 450.564 3.590 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)n2)nc1 257253908 KATJUUKVQWLSFH-QFIPXVFZSA-N 498.587 3.524 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257337129 YRNMIKSEBMXFTE-FQEVSTJZSA-N 458.518 3.837 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 260901726 NFGLQKKKWVWPMQ-AVRDEDQJSA-N 472.607 3.823 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408588154 CRFLQPVGDAHCHV-UHFFFAOYSA-N 483.556 3.675 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408651423 CJLZWICOGSEMSU-GEQRKYNNSA-N 488.540 3.579 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 409119780 UGGMYJXEJWSSJO-UHFFFAOYSA-N 472.394 3.784 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC 409146786 VFBDFSNLCLKYOF-PXLXIMEGSA-N 497.573 3.606 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ccccn3)Cc3ccccc31)N2Cc1cccnc1 643578103 FOFRYYNKLRUXBZ-RPBOFIJWSA-N 469.589 3.909 0 40 JHAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cn(C)nn3)CC2)C1 643579072 SDZIPXFJPONRDX-UHFFFAOYSA-N 453.631 3.945 0 40 JHAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2I)cc1OC 863610 XSJDKDSOIVNUFC-CSKARUKUSA-N 468.316 3.835 0 40 JHAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)ccc12 2712336 MALPQJJIOKHYMR-CQSZACIVSA-N 462.424 3.989 0 40 JHAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1 3307520 NCIQCUSZXDIGRF-XMMPIXPASA-N 466.559 3.813 0 40 JHAB COc1ccc(C(=O)COC(=O)CCCNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 3406711 OCEHITIHOSOVTH-UHFFFAOYSA-N 493.887 3.852 0 40 JHAB O=C1S/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)C(=O)N1Cc1ccccc1 3640266 KQMRJDGMMXCULA-MCRQTXEHSA-N 462.531 3.522 0 40 JHAB CCCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n3n2)cc1 3649540 TXQDEWIKOOJXBJ-MRCUWXFGSA-N 460.559 3.671 0 40 JHAB CCOc1ccc(NC(=S)N(CCCO)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 6089923 GKBDWZZARBTZBA-UHFFFAOYSA-N 455.580 3.907 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)CCc3cccnc3)c2)c(=O)n(-c2ccccc2)n1C 8707882 YPDOBBQZVKVFNC-UHFFFAOYSA-N 455.518 3.703 0 40 JHAB CCCCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)cc1 8740175 RNTQOGGYJIBDES-VXKWHMMOSA-N 472.607 3.529 0 40 JHAB biogenic COc1ccc2nc(S[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)[nH]c2c1 8759647 FJVRIAHCKWOPBC-OAHLLOKOSA-N 474.608 3.865 0 40 JHAB COc1cc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(F)cc1 8824844 IGCUAMRYLMWUSQ-QGZVFWFLSA-N 472.513 3.656 0 40 JHAB COC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(OC)c3)n2)cc1 8851069 LKFVZAPBKSGDCA-UHFFFAOYSA-N 471.560 3.850 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2 8883181 STDBACFFOXNXAY-UHFFFAOYSA-N 459.527 3.582 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccccn1)CC2 9061323 XMBDNUCEYVIHJR-SSOJOUAXSA-N 492.551 3.600 0 40 JHAB CC[C@@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328830 NTCZDQDFUKERSD-HXUWFJFHSA-N 483.569 3.639 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1 9383957 KVFVSGWAKGYLSP-UHFFFAOYSA-N 488.566 3.817 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)cc2)cc1 9467842 DLEBSQSSKUJKEP-UHFFFAOYSA-N 491.569 3.747 0 40 JHAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)c3cc(=O)[nH]c4ccccc34)cc2)cc1 9499462 LWYFNWXNPYVCHI-UHFFFAOYSA-N 477.494 3.644 0 40 JHAB COC(=O)c1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCCC2 9513373 YMZJDGNCCNTJPU-UHFFFAOYSA-N 456.545 3.714 0 40 JHAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9534709 CJITWLHRDJBGMT-UHFFFAOYSA-N 452.514 3.502 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9579264 LPWPUMGSULZTHS-UHFFFAOYSA-N 490.025 3.681 0 40 JHAB CCCCn1c(=O)c(CCC(=O)OCc2cc(=O)oc3cc(OC)ccc23)nc2ccccc21 9666238 CTIMEWBYVRSGCS-UHFFFAOYSA-N 462.502 3.988 0 40 JHAB O=C(Nc1nnc(CSc2ccccc2)s1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9667474 RWXSPFXPNQYLLB-INIZCTEOSA-N 456.568 3.999 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(N5CCOCC5)cc4)c(=O)c23)cc1 9716845 FORVXTBCFLFYMS-UHFFFAOYSA-N 460.559 3.909 0 40 JHAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1C(=O)c1ccccc1 9721556 MRCQBFKDRUEHQL-UHFFFAOYSA-N 457.530 3.912 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 9983773 TYIQVVMBVQBOGK-IBGZPJMESA-N 467.566 3.621 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)N(C)C)cc1 9996079 INNHZIRSUUSWII-DEOSSOPVSA-N 487.556 3.533 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1OC 10372296 ZGZWZZLIKJEROR-UHFFFAOYSA-N 454.548 3.786 0 40 JHAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc2c(c1)OC1(CCCC1)O2 11917963 YHSLHZFOSKBSLL-UHFFFAOYSA-N 469.563 3.966 0 40 JHAB Cc1cc(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)nn1Cc1ccc(F)cc1 12446627 SYGYWGCKGGFUQS-UHFFFAOYSA-N 457.314 3.585 0 40 JHAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1 12489711 YMFLDRPTNQWGHR-YADARESESA-N 495.576 3.687 0 40 JHAB O=c1[nH]c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3OCC(F)(F)F)cc2o1 12507864 CELWHRPKPPWEHR-UHFFFAOYSA-N 456.320 3.882 0 40 JHAB O=C(NCC[C@H]1CCCO1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 12604585 OSHQLHOAQCIRAO-QGZVFWFLSA-N 453.358 3.549 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@@H](c2ccco2)N2CCCC2)nn1-c1cccc(C(F)(F)F)c1 12677930 LMTCGNKOUCFVMH-SFHVURJKSA-N 460.456 3.720 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c(C)c1 12855395 JTOPMGMBLGXMKS-UHFFFAOYSA-N 457.521 3.839 0 40 JHAB CC1(C)CC(=O)N(CCCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)C1 12856795 XQJQQZOHWULRLW-UHFFFAOYSA-N 460.928 3.831 0 40 JHAB CC1CCN(Cc2nc(NC[C@H]([C@@H]3CCOC3)N3CCOCC3)c3c4c(sc3n2)CCC4)CC1 12864331 JETZIUDLKNRJKB-TZIWHRDSSA-N 485.698 3.561 0 40 JHAB COc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N(C)C 12886932 OYIYTFXIBCRMGJ-JOCHJYFZSA-N 491.660 3.655 0 40 JHAB COc1ccc(NC(=O)[C@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 12893949 GUTNIJLVIUPEJD-HNNXBMFYSA-N 452.477 3.657 0 40 JHAB CCOC(=O)/C=C1\SCC(=O)N1CCSc1nc2sc(C)c(C)c2c(=O)n1C(C)C 12925174 WLDHGJMCQTTYDM-DHDCSXOGSA-N 467.638 3.728 0 40 JHAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1 12974694 NGWBVOCYCLFZJV-UHFFFAOYSA-N 452.532 3.555 0 40 JHAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028665 LLTKDZJEKXSWMH-AJTFRIOCSA-N 489.620 3.938 0 40 JHAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1[C@H](C)c1ccccc1 13063308 USSCRMPQHYMOJP-LJQANCHMSA-N 467.591 3.543 0 40 JHAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 13121185 FBAUECPNKPAJIT-UHFFFAOYSA-N 458.547 3.632 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504959 LMNXGWPXTQOTJT-VWLOTQADSA-N 476.531 3.920 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2ccc(F)cc2)cc1 13508246 KEXBORQASNBKBA-AREMUKBSSA-N 489.551 3.670 0 40 JHAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13683144 FIVQKHOZJDMALU-KENPWYROSA-N 466.603 3.869 0 40 JHAB COc1cccc(N2C(=O)C[C@@H](N3CCc4[nH]c5c(Br)cccc5c4C3)C2=O)c1 13689389 QTFWCOFXZMARIK-LJQANCHMSA-N 454.324 3.629 0 40 JHAB biogenic COc1cc2oc(=O)c(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(C)c2cc1OC 13692926 MYYWNUGXOPWREK-UHFFFAOYSA-N 471.937 3.825 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N(CC)CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716749 ASFHFXBBTVJDHX-QFIPXVFZSA-N 459.612 3.969 0 40 JHAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)c2C)no1 13985722 AGQQJBONTKJBCL-JOCHJYFZSA-N 485.338 3.803 0 40 JHAB CS(=O)(=O)N1CCC(C(=O)OCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1 14897693 APFZBMJDZNSOSZ-UHFFFAOYSA-N 480.995 3.684 0 40 JHAB COc1cc(/C=C2/N=C(c3cc(I)ccc3Cl)NC2=O)cc(OC)c1OC 16195161 QKXLBRWAHCWWPV-MKMNVTDBSA-N 498.704 3.888 0 40 JHAB O=C1CC2(CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)Oc2ccccc21 16689615 MRVRNQFIFPXWCY-UHFFFAOYSA-N 468.575 3.501 0 40 JHAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 17862322 FFRDWYPMUDMHGE-IAGOWNOFSA-N 462.527 3.700 0 40 JHAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 19236995 CMSWWTUWXJFMDN-IILZIBOQSA-N 458.489 3.653 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 19856177 GPAMQYLNVAZHMS-UHFFFAOYSA-N 465.742 3.838 0 40 JHAB CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C 22025015 ZTWYSCXLANZFQS-UHFFFAOYSA-N 468.623 3.532 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)c(Cl)c1 22515372 UYAKYIRRQMAUBE-UHFFFAOYSA-N 457.939 3.894 0 40 JHAB COc1cc(CN(C(=S)NC(=O)c2cccc(C)c2)C2CCCCC2)ccc1OCC(N)=O 22705860 KSMFBYGYSWANKB-UHFFFAOYSA-N 469.607 3.717 0 40 JHAB COc1cc(CNCCNC[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 23469504 FFJNLNBLKJYVOY-AWEZNQCLSA-N 457.796 3.750 0 40 JHAB Cc1cc(I)ccc1NC(=O)CNc1ccc(-c2nnnn2C2CC2)cc1 25043156 CTCSLHNSTRVOTI-UHFFFAOYSA-N 474.306 3.639 0 40 JHAB Cc1cccc(Cn2nccc2NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 30526814 VLJDTUXPQAHGLF-UHFFFAOYSA-N 484.486 3.551 0 40 JHAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2cc1C 30592927 WISUFEHYPFMFAX-UHFFFAOYSA-N 480.508 3.935 0 40 JHAB O=C(c1ccc[nH]c1=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1 32828183 BBPXNRYZWNPCQW-UHFFFAOYSA-N 458.381 3.824 0 40 JHAB C[C@@H](NC(=O)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc2c(c1)OCCO2 32865810 IBVHNMQTCDZLDX-MRXNPFEDSA-N 484.599 3.757 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 35242364 WXXJKCGAIZVKOQ-KRWDZBQOSA-N 467.595 3.591 0 40 JHAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)nnc12 35528766 JGEFUHCLHAQKJX-UHFFFAOYSA-N 492.649 3.804 0 40 JHAB Cc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c(C)c1 40024408 WJUWHZWZMPQLIZ-UHFFFAOYSA-N 498.693 3.801 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)cc1 40062792 WDOZWBGLTMHAGG-GMAHTHKFSA-N 460.596 3.885 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCC4)cc3)CC2)cc1 44873212 OIJGJDWVRSVAFC-UHFFFAOYSA-N 487.691 3.721 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1I 44902253 BFKUXOPNMASZOO-UHFFFAOYSA-N 479.299 3.739 0 40 JHAB CCc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 49006639 RNTXTPQJBKEOBH-UHFFFAOYSA-N 454.490 3.723 0 40 JHAB Cn1cnnc1Sc1ccc(Br)cc1NS(=O)(=O)c1ccc(F)c(F)c1 62590027 IZHHLYSAHBUIAA-UHFFFAOYSA-N 461.313 3.808 0 40 JHAB COc1cc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc(Br)c1OCc1ccccc1F 62715622 WAZDOERGYRQRHB-GUOLPTJISA-N 452.276 3.778 0 40 JHAB COc1cc(Cl)c(C)cc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 67219213 DYXCHOHHKOTABW-UHFFFAOYSA-N 490.907 3.822 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286023 GYCDVBNOJMOJQZ-XMMPIXPASA-N 484.547 3.575 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c(OC)c1 67689478 JIMGOTLKBOSOQX-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB OC1=N[C@H]2O[C@@H]3[C@H](O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]3O)N2C=C1 95869709 SDNMTUUNLXVQBD-VUDMOXGKSA-N 470.525 3.549 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2[C@@H]1c1ccccc1 108091773 UYCYBRHDGDVKRE-KDSDTBODSA-N 496.588 3.987 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)c1 216424367 RYRLWQBBGPXVHP-UHFFFAOYSA-N 450.944 3.695 0 40 JHAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 222959219 PLSNJXUPBVRUFD-RPWUZVMVSA-N 455.672 3.995 0 40 JHAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 223328982 OGLQFCYKBKXIDY-VJBMBRPKSA-N 462.575 3.810 0 40 JHAB CN([C@@H](C(=O)NCCSCc1c(Cl)cccc1Cl)c1ccccc1)S(C)(=O)=O 223349159 QHIILCAZESBZNX-GOSISDBHSA-N 461.436 3.976 0 40 JHAB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(OC)cc1)S(C)(=O)=O 223563973 KYARBFDTNSIYCY-QFIPXVFZSA-N 456.564 3.588 0 40 JHAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223571920 OZLUTUYVEWPYQF-SANMLTNESA-N 462.546 3.607 0 40 JHAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223572044 KUGNFUHOWKLBIZ-MHZLTWQESA-N 476.573 3.997 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223810668 VFELNHVQVXJNLY-NRFANRHFSA-N 499.677 3.800 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(F)cc2)cc1 223910905 IMKNGMPIWBEIOI-UHFFFAOYSA-N 486.565 3.753 0 40 JHAB COc1ccccc1OCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 223918953 HABZNNSLXGAMTF-UHFFFAOYSA-N 474.966 3.983 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 223930073 BXCWBYSVJOLODP-HNNXBMFYSA-N 451.336 3.911 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224323909 RMMIWQRKTFFOGY-NRFANRHFSA-N 494.057 3.666 0 40 JHAB CCOc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 224797523 JWJQGWCPKVPVJP-UHFFFAOYSA-N 473.639 3.544 0 40 JHAB CC(C)Sc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 224963759 OJJNNKARYSDKPN-AWEZNQCLSA-N 475.061 3.873 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)c(Cl)cc1Cl 224992341 JAUNNIOBCSCAJM-UHFFFAOYSA-N 492.812 3.888 0 40 JHAB C[C@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225214648 HWUWACIAPGGAKJ-CYBMUJFWSA-N 462.971 3.822 0 40 JHAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Cl)c4)no3)ccc21 225736186 GJALZUCSPRZJNZ-UHFFFAOYSA-N 464.956 3.655 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)c1ccccc1)c1ccc2c(c1)OCCO2 225847922 DCRNPBXHYVFEJJ-UHFFFAOYSA-N 494.569 3.874 0 40 JHAB O=C(N1CCOC[C@@H](Cc2ccc3nccn3c2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257243526 IHKFXBYTUYCPBY-FQEVSTJZSA-N 453.970 3.754 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)c2)cn1 257253987 KBDBZIBGNMVUBO-FQEVSTJZSA-N 469.545 3.552 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260885831 CMEAAHKZERYQKP-GMAHTHKFSA-N 487.666 3.792 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 261047179 ZNVWEJUUMROZKV-AVRDEDQJSA-N 494.057 3.828 0 40 JHAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 408583802 KIAXHJFZVCXILH-AWEZNQCLSA-N 470.378 3.991 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c1 408705478 GSVQXXWSPWWIGW-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)c(C(=O)OC)c1C 520916422 GOYFYIOMHATVES-UHFFFAOYSA-N 488.543 3.683 0 40 JHAB C[C@@]1(c2ccc(CNC(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)cc2)NC(=O)NC1=O 523195125 ANJUUZIAIDQUSX-GGCINVDRSA-N 480.568 3.838 0 40 JHAB Cc1cnc(Nc2cccc(C3CCN(Cc4ccnc(N5CCOCC5)n4)CC3)n2)s1 585263666 ZITAWUCHHZVFPO-UHFFFAOYSA-N 451.600 3.596 0 40 JHAB COC(=O)c1cc(S(N)(=O)=O)ccc1NCc1cccc(NC(=O)Nc2cccc(C)c2)c1 603870691 ZBHJTUAQNRUPSC-UHFFFAOYSA-N 468.535 3.685 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3c[nH]c4ccccc34)CCO2)C1=O 643557926 ZVOBNLAZDOYIMR-LJAQVGFWSA-N 489.616 3.962 0 40 JHAB O=C(c1cnccn1)N1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CC3)CC2)C1 643574181 HXYKHRAEZPKLFA-UHFFFAOYSA-N 462.594 3.743 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O)Nc1ccc(Cl)cc1C(F)(F)F 3289563 UZMWAOIEMCPWJI-FQEVSTJZSA-N 451.832 3.777 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(C(=O)c4ccccc4)cc3)sc2c1 3333773 VLPMEVUPAIQVJQ-UHFFFAOYSA-N 466.540 3.948 0 40 JHAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)C1 3499999 ZSKLSCHZLFRWDA-GJZGRUSLSA-N 454.910 3.802 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8587468 WLANOYWHQMPELA-UHFFFAOYSA-N 495.567 3.596 0 40 JHAB COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)c1 8917119 NZXVRDUUXMZZDH-UHFFFAOYSA-N 465.890 3.513 0 40 JHAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)cc1 9005508 KAFRVTFQNMLCFG-HXUWFJFHSA-N 450.969 3.537 0 40 JHAB CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4nc(-c5ccccc5)c(C)s4)CC3)ccc21 9044339 NGAHTLCHBXVJBM-UHFFFAOYSA-N 482.631 3.538 0 40 JHAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]12 9159777 WUWXFDXVBMULET-WMZOPIPTSA-N 490.741 3.708 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(=O)N1CCOCC1 9191371 PYKODEHMBGQLLI-UHFFFAOYSA-N 452.532 3.635 0 40 JHAB C[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N[C@@H](C)c1ccc(F)cc1 9284516 GJNCZPKQYYRNJZ-IRXDYDNUSA-N 459.477 3.948 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9379339 OCMOTFYOOPBEJX-FQEVSTJZSA-N 461.653 3.798 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(F)c3)C2)cc1 9380774 NOPSCQDRBWQPBC-JOCHJYFZSA-N 473.551 3.737 0 40 JHAB COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)N2CCCC2)cc1 9387872 WMMHDSGGELMWFO-QFIPXVFZSA-N 466.969 3.770 0 40 JHAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(Cl)c4C)n3N)[nH]n2)cc1 9540849 ZLOKBZKXKKOZDY-UHFFFAOYSA-N 469.958 3.750 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3cc(C)c(C)cc3s2)cc1 9708059 VBTAWICEUWCZLL-UHFFFAOYSA-N 459.637 3.980 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9727838 UBJZFCWNUMGYNJ-UHFFFAOYSA-N 476.602 3.715 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)sc2c1CCCC2 9763459 HUXYDRVLGGORML-HNNXBMFYSA-N 494.635 3.996 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2C)cc1OC 9846005 ZLDNEVXMBUBPOS-UHFFFAOYSA-N 468.575 3.884 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCC[C@@H]1c1ccccc1)n2CC(C)C 9895889 ATOCCQBEDRWFEL-HXUWFJFHSA-N 465.598 3.639 0 40 JHAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 10060507 NVEPTBCZRANJPX-UHFFFAOYSA-N 487.010 3.782 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccccc2)c(OC)c1 10447624 GLQGDVPSQLQXGM-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21 10998231 PYOYHFUUWASTSK-GOSISDBHSA-N 491.491 3.726 0 40 JHAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12539379 SWVGBHIMALLIFO-UHFFFAOYSA-N 464.522 3.516 0 40 JHAB Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 12602047 YSILEGZHRWRMDI-TYPHKJRUSA-N 450.583 3.804 0 40 JHAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4C)s3)CC2)cc1 12639088 WHXKEJKZGUYKRC-UHFFFAOYSA-N 456.593 3.861 0 40 JHAB O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 12749275 LMYHWKIOSZGMEA-UHFFFAOYSA-N 468.922 3.559 0 40 JHAB CN(CCOc1ccc(Cl)cc1)Cn1nc(-c2cccs2)n(CCC(N)=O)c1=S 12882154 GPVOFJYPVXJDLK-UHFFFAOYSA-N 452.005 3.640 0 40 JHAB CC(C)n1ncc2c(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)cc(-c3ccccc3)nc21 12897822 CVRNMTHJXLXVMI-INIZCTEOSA-N 463.563 3.818 0 40 JHAB Cc1nc(-c2ccsc2)sc1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12900003 CNYYQYIGQAUOEF-UHFFFAOYSA-N 467.569 3.592 0 40 JHAB CC(C)c1ccc(CN(C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)C2CC2)cc1 12936838 KVYWZSGFQDHDIA-UHFFFAOYSA-N 455.624 3.551 0 40 JHAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12976940 ZXUVPFTTXHCJNT-UHFFFAOYSA-N 476.042 3.909 0 40 JHAB O=C(c1ccncc1)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 12982144 QMLILRWXMCKAIF-UHFFFAOYSA-N 451.530 3.592 0 40 JHAB CCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 12993512 ICLLXBRLKBMRQK-QFIPXVFZSA-N 472.607 3.906 0 40 JHAB O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccc1S(=O)(=O)N1CCOCC1 13004897 UAJYOTBOGBPHNP-UHFFFAOYSA-N 464.587 3.546 0 40 JHAB O=S(=O)(c1cccc(-c2nn(CN3CCC[C@H]3c3cccs3)c(=S)o2)c1)N1CCOCC1 13070080 GAMISBICPNFTGU-SFHVURJKSA-N 492.648 3.750 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 13070556 MWZMUWRDUBGORL-XMMPIXPASA-N 452.514 3.785 0 40 JHAB O=C(NCc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13677531 WNVBTLWEPAGVPZ-JOCHJYFZSA-N 456.951 3.754 0 40 JHAB CC[C@@H](OC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1)C(=O)Nc1cc(C)on1 14679768 UEEYAZBTADPULB-GQIGUUNPSA-N 457.527 3.725 0 40 JHAB CN1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2nc3ccccc3nc21 14901045 BTRZVQZTFAIZGK-UHFFFAOYSA-N 465.513 3.642 0 40 JHAB Cc1nc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)ccc2n1-c1ccccc1 15713793 RGHJZPVKVXMAFW-UHFFFAOYSA-N 478.549 3.620 0 40 JHAB CC1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)nn2)CC1 15882198 HUCNBQKVNIMPON-UHFFFAOYSA-N 466.563 3.952 0 40 JHAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 16032857 KWBXTLWKBVSEDS-MSZDEVHKSA-N 457.555 3.518 0 40 JHAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 17145819 MGUWYJFCDLXKDA-XPCGLTFESA-N 477.630 3.877 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Br)cc1 17975805 SRHZMPKYCGOOAJ-OALUTQOASA-N 468.303 3.944 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 20105544 RUMFINNNQQFDRI-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(F)cc1 20107425 AHHRDVIGSJBZRC-HXOBKFHXSA-N 454.523 3.801 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21 20258763 ZFCGLNMILXFXPD-UHFFFAOYSA-N 453.926 3.928 0 40 JHAB COc1ccc(-c2csc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)n2)cc1 20835982 UAHJOUCVCUYQBQ-UHFFFAOYSA-N 473.576 3.864 0 40 JHAB CCCCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254639 KEYLSYMEFVABTJ-UHFFFAOYSA-N 452.548 3.729 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1 22271787 HEFMAEKSEWGZCN-JOCHJYFZSA-N 460.502 3.892 0 40 JHAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OCC 22510744 AUMRHNZXJSSTMJ-UHFFFAOYSA-N 495.041 3.996 0 40 JHAB O=C(CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)Nc1ccc(F)cc1 22931205 IEKQZNDKCDPZDR-UHFFFAOYSA-N 463.435 3.651 0 40 JHAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 23324857 HPRCVLGFGIDFNX-UHFFFAOYSA-N 467.529 3.820 0 40 JHAB CCCN(CC(=O)NCC(=O)Nc1cccc(Cl)c1C)Cc1nnc(-c2cccs2)o1 23330064 DIRXRUCYOYOAPY-UHFFFAOYSA-N 461.975 3.727 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)c2)c1 23967606 HFBMIDOHEYMEBM-RUZDIDTESA-N 479.602 3.599 0 40 JHAB Cc1ccc2nc(-c3ccccc3)c(CN3CCN(S(=O)(=O)c4cccs4)CC3)n2c1 23983633 UTQAQRRTMCKUEB-UHFFFAOYSA-N 452.605 3.878 0 40 JHAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 24611937 GLDGQYPFQWOAGK-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 24612755 PNIBSPZWOTXTPP-UHFFFAOYSA-N 464.628 3.726 0 40 JHAB Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1S(=O)(=O)N1CCCCCC1 25325480 DQVQHBPVDQKNIQ-LJQANCHMSA-N 473.595 3.644 0 40 JHAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C3CC3)ccc2OC)cc1Cl 25593794 BHTCWKAMCZJVEW-GFCCVEGCSA-N 468.959 3.695 0 40 JHAB CCOc1ccc(-c2nnn(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n2)cc1 26552388 BOXUYYKDFORPGS-UHFFFAOYSA-N 467.883 3.586 0 40 JHAB O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 27101766 DQYVIPNGAVSJIC-JOCHJYFZSA-N 460.555 3.638 0 40 JHAB CCSc1ncc(Br)c(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)n1 27794787 ZZAAIEAURYMUMO-INIZCTEOSA-N 498.468 3.743 0 40 JHAB Cc1sc2nc([C@@H](C)OC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)[nH]c(=O)c2c1C 32896017 NHWWOVUPYNHSPI-CYBMUJFWSA-N 487.559 3.591 0 40 JHAB CCOCCCN(CC(F)(F)F)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 32925856 KXJQHDRMBICAQF-UHFFFAOYSA-N 484.540 3.865 0 40 JHAB CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 32960709 YNHGULKIIBMYCS-HXUWFJFHSA-N 479.002 3.909 0 40 JHAB CCOc1ccccc1NC(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1 32996150 BQJUQRBXOWRPCE-UHFFFAOYSA-N 490.589 3.879 0 40 JHAB COc1cccc(-c2cc3c(N4CCC(C(=O)NCc5ccccc5OC)CC4)nccn3n2)c1 33266697 USEWLCSKGCSLEY-UHFFFAOYSA-N 471.561 3.946 0 40 JHAB CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OCC 35066403 MFPMFJUIMILCNQ-MDZRGWNJSA-N 458.458 3.649 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 35224148 NZOIRDAUIMFJBO-PHJRYONYSA-N 490.943 3.918 0 40 JHAB CCOc1cc(CNCc2ccccc2)c(Br)c(Br)c1OCC(N)=O 36612895 SOFAAYTVMFUIEJ-UHFFFAOYSA-N 472.177 3.764 0 40 JHAB Cc1cccc(O[C@H](C)C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1 41089874 BNQXFGSSZFZRBU-CQSZACIVSA-N 454.939 3.864 0 40 JHAB Cc1nc(COc2ccc(C(=O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)cc2)cs1 57312673 ONIIDHPWODVVAB-UHFFFAOYSA-N 468.554 3.566 0 40 JHAB O=c1c(Cl)c(N2CCN(Cn3ccc(-c4ccc(F)cc4)n3)CC2)cnn1-c1ccccc1 58305226 NKMYUDDZJHTAEV-UHFFFAOYSA-N 464.932 3.668 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2F)cc1 67190027 MUQAHSGZRHZQLW-UHFFFAOYSA-N 485.556 3.817 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O 67205486 BGASERTVLPWNSB-UHFFFAOYSA-N 455.923 3.574 0 40 JHAB COc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)C2=O)cc1 100105690 VDQOEDHNHSMKFD-OAQYLSRUSA-N 476.460 3.538 0 40 JHAB CN1C(=S)S[C@@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2ccccc2)C1(C)C 102670604 PFLZKMORWYXNMB-DCXXXQMHSA-N 453.589 3.601 0 40 JHAB O=C(CC(F)(F)F)N1CCN(C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1 104031337 ZDOMOQKOZAXULA-JDPPGYRCSA-N 451.327 3.734 0 40 JHAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218671917 CCVGTPKYBPVLDW-LVCYWYKZSA-N 454.951 3.641 0 40 JHAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2nccs2)c1C 223714157 ZUPGUSFDPXUKNO-VQTJNVASSA-N 455.609 3.871 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccccc2)cc1 223741928 VCWJENSAQKGVIH-UHFFFAOYSA-N 456.539 3.779 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 223974758 APXKVTKPXZWGPK-OAHLLOKOSA-N 451.336 3.911 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(SC)cc4)CC3)ccc21 225112439 FQQKOTJUZWYHDC-UHFFFAOYSA-N 491.660 3.844 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)ccc21 225139179 ZCKLTZAHOYPDAT-UHFFFAOYSA-N 498.424 3.811 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225265131 ZTDAWMONTQENDQ-JOCHJYFZSA-N 491.629 3.542 0 40 JHAB CCc1cc(Br)cc(CC)c1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 226079855 IHIAHJXZEISYPC-UHFFFAOYSA-N 453.402 3.974 0 40 JHAB Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3cccnc23)C1 257268832 MNJYVDUFAWQOBA-IBGZPJMESA-N 458.518 3.837 0 40 JHAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cccc1OC 408534014 SAPYEYOWXICNAW-YBFXNURJSA-N 484.530 3.539 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)CC1=O 408639070 FBBGKAQSHNAUMT-HDRMWAHZSA-N 496.563 3.765 0 40 JHAB CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408657882 PQFBDKCGZBXIIR-HXUWFJFHSA-N 487.556 3.813 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(NC(C)=O)cc2)CC1 408700637 JHZDINTXSBPXLO-UHFFFAOYSA-N 473.595 3.816 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)cc1 408846738 RRMQKVYLKVCLPJ-FOOJEKODSA-N 485.565 3.866 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 408921812 XVBXDDOFFOOGAT-UHFFFAOYSA-N 467.566 3.678 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OC 409016481 CTGTWGAMLKWBRQ-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OC 409083872 WFTRFXCNJZLAMX-GDNBJRDFSA-N 470.307 3.924 0 40 JHAB CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccc(Br)cc23)C1=O 409126121 MZMYVTADJAFEFD-VHXYRJIDSA-N 492.395 3.755 0 40 JHAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1Br 409142526 KRHCYTGTXIYECR-MDWZMJQESA-N 478.748 3.727 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c(OCC)c1 409194919 FVFFRNDNILGCAQ-SRZZPIQSSA-N 484.530 3.930 0 40 JHAB CCOc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2CC)C1=O 409235032 NPGARYVLEDRCRF-LDADJPATSA-N 472.339 3.942 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1C 409320789 CIEBMFLCGXIYBZ-UHFFFAOYSA-N 498.557 3.633 0 40 JHAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 504547138 JKPXXSFCKXUDPO-GOSISDBHSA-N 469.954 3.599 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(C(=O)Nc3ccc(F)cc3)cc1)CC(=O)N2 524733313 HJOVVJJXZJWACE-GOSISDBHSA-N 482.479 3.713 0 40 JHAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCc3noc(C)n3)ccc21 643579373 VCHRIHWTKXRBKW-UHFFFAOYSA-N 483.613 3.606 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1c1ccnc2nccn12 2037597089 AHZLFMIFLJCPHW-OALUTQOASA-N 453.518 3.668 0 40 JHAB CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC 819319 OKCZKXFWPPNOFQ-UHFFFAOYSA-N 455.574 3.794 0 40 JHAB aggregator Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 884862 SRNVAWIZZCHVQY-UHFFFAOYSA-N 464.635 3.985 0 40 JHAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O 1917075 PEIWVCVEZJDXPF-GOSISDBHSA-N 462.424 3.898 0 40 JHAB CCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2N)c1 2371635 NHUQOTVKIXMDCO-UHFFFAOYSA-N 462.373 3.859 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c3ccccc3)ccc21 2634590 FMEDLIYQETYSQT-CCEZHUSRSA-N 491.569 3.886 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(C)ccc1C 3262035 MYRASPVVKHJWOW-SFHVURJKSA-N 485.027 3.539 0 40 JHAB Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 3564235 SPRPIOHIIBDNOO-UHFFFAOYSA-N 462.506 3.537 0 40 JHAB COc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(=O)sc3c2)cc1OC 3653789 XDIXOFZKTMFQKG-UHFFFAOYSA-N 471.512 3.907 0 40 JHAB Nc1c(I)cc(I)cc1C(=O)NC1CCCCC1 4015700 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CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nccn2-c2ccccc2C)cc1 12603038 KLUBHYZRTKOALZ-UHFFFAOYSA-N 458.609 3.942 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 12702088 UKNQIXWSUIMGBG-NRFANRHFSA-N 477.590 3.580 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12761174 SYHOVHMYCUUZJA-UHFFFAOYSA-N 471.623 3.508 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3[C@H]3CC=NN23)cc1 12777516 RYRDBJMDWCRAMN-HXUWFJFHSA-N 471.608 3.823 0 40 JHAB O=C(/C=C/c1cc(Br)ccc1F)NC1CCN(CC(=O)Nc2ccccc2)CC1 13012403 VVHBDOIIPJWKTO-RMKNXTFCSA-N 460.347 3.821 0 40 JHAB Cc1cc(O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H](c3ccc(O)cc3)C2)c(=O)o1 13606938 KFRAGXNKSCBGHG-HXUWFJFHSA-N 456.458 3.922 0 40 JHAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN[C@H](C)c2cccc3ccccc23)CC1 14196725 DJXNQYVVJAZAPZ-OAQYLSRUSA-N 458.606 3.836 0 40 JHAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCc2nc3ccccc3n2C)c1 15132228 HCSHXHCRUOWBLS-UHFFFAOYSA-N 468.966 3.982 0 40 JHAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 17671310 LGAVMLAREMRSOE-HXUWFJFHSA-N 474.652 3.585 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)c1 20008925 XLMGAXKBVAKAFS-JOCHJYFZSA-N 484.574 3.549 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 20019143 XZYBCIHUTYEDDR-MOPGFXCFSA-N 498.601 4.000 0 40 JHAB O=C(NCCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 20035256 PFMHXPSJSJGMQA-UHFFFAOYSA-N 452.979 3.770 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 20150700 CMJKOGCJVKPULE-RNLGNXJRSA-N 464.562 3.946 0 40 JHAB Cc1cc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc(C(=O)O)c1O 20152044 NSFIRURYDUWIGO-UHFFFAOYSA-N 490.706 3.784 0 40 JHAB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)n3c2nc2ccccc23)cc1 21005857 UCZYIZGFFFWQFD-NRFANRHFSA-N 470.485 3.890 0 40 JHAB CCn1c(C)cc(O)c([C@@H](c2ccc(SC)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697293 VDUNOHNFFIWCQF-XMMPIXPASA-N 450.608 3.911 0 40 JHAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)c1cc(=O)[nH]c2ccccc12 22993288 FOIOFTQSPRVCKK-UHFFFAOYSA-N 469.906 3.940 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1 24528243 BDWNBTAWZUVWOP-UHFFFAOYSA-N 486.588 3.958 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)sc2c1CCCC2 24923712 SSVLEAMDDUVFGO-CYBMUJFWSA-N 489.594 3.677 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)c1 26529239 INOLTKVMYMJSTD-UHFFFAOYSA-N 465.575 3.772 0 40 JHAB COc1ccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)cc1S(=O)(=O)N(C)C 32772729 SQEBBYHCNXLADF-QGZVFWFLSA-N 459.593 3.923 0 40 JHAB Cc1cc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1 32841923 GOVOVFJDSCVBRE-UHFFFAOYSA-N 496.467 3.513 0 40 JHAB Cc1nc2c3ccccc3nc(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2n1 32871503 SHUBQOKEXXCKBV-HNNXBMFYSA-N 473.562 3.503 0 40 JHAB COc1ccccc1N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 33290447 LEKMEIIQTYOKHB-UHFFFAOYSA-N 471.561 3.950 0 40 JHAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1 33400749 HWMSFRDKECHLAT-OUKQBFOZSA-N 462.019 3.822 0 40 JHAB COc1ccc(C(=O)NCCCN(Cc2cccnc2)C(=O)OC(C)(C)C)c(OC)c1OC 40146937 MPPBFWAYNRFVSE-UHFFFAOYSA-N 459.543 3.665 0 40 JHAB O=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077486 QBMAAIHOAAYQAJ-UHFFFAOYSA-N 480.981 3.821 0 40 JHAB NC(=O)C1CCN(Cc2cccc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)c2)CC1 68744795 MIIMVWVHUVQZBW-ZSBIDBKNSA-N 492.664 3.530 0 40 JHAB O=C(NCc1ccc(F)cc1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 95469649 WQBHWZSDLICNEO-UHFFFAOYSA-N 483.594 3.880 0 40 JHAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cc(Cl)c3c(c2)OCO3)CCO1 96231193 GTVRTUDPFSMKMQ-APPDUMDISA-N 451.932 3.876 0 40 JHAB CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)[C@@H]1Sc1nnnn1-c1ccccc1 100989728 XSDVDPGIJBZPBL-OAHLLOKOSA-N 496.767 3.580 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(Cl)cc1Cl 101165663 TXKVGILEUXTYKI-HOTGVXAUSA-N 497.136 3.688 0 40 JHAB COc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102762719 DAYOCFZFXXEMIZ-OTNCWRBYSA-N 474.513 3.759 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)C2)s1 105670253 PROHZANSAPXHBM-YLJYHZDGSA-N 493.054 3.750 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2CCCN21 106018907 NZUUMSPNDGSIAF-SCYDXJQRSA-N 456.329 3.733 0 40 JHAB CCC[C@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O 217625087 KTBFKLUZGZWUMF-HNNXBMFYSA-N 450.557 3.524 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222427284 YUWFYFHBOMATTQ-DEOSSOPVSA-N 487.666 3.710 0 40 JHAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 222660300 GDNBRXDYIZYIHP-IBGZPJMESA-N 496.585 3.929 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1Cl 223045863 MZFGYEXLEKFZDH-UHFFFAOYSA-N 457.364 3.917 0 40 JHAB CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)s1 223428879 RRYLTYSWLDIZCV-UHFFFAOYSA-N 461.034 3.976 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224605080 JFEYGMOLJRIPRY-XMMPIXPASA-N 487.666 3.649 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 224677586 AUVHUIHSZZDHOG-QFIPXVFZSA-N 494.057 3.686 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224682277 UBQIILYWOJDESY-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224771895 NUHKTQASWDKWHS-JOCHJYFZSA-N 487.666 3.793 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224992652 LOLOVFLJXYRNNS-DLBZAZTESA-N 498.020 3.577 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225065617 UUSCRYKGBAQWGS-RTBURBONSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225184474 OVTSVHDZXVTQAW-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3ccccc3Cl)CC2)CC1 257210523 BUZNHJKJPJKGGZ-UHFFFAOYSA-N 488.003 3.945 0 40 JHAB O=C(NCC(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1)c1cncc(O)c1 257237899 HISVCVLFOXUVIQ-FQEVSTJZSA-N 454.914 3.503 0 40 JHAB COc1ccc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)cc1OCc1ccccn1 257315839 VCZANVBGHUSPPE-HXUWFJFHSA-N 472.545 3.648 0 40 JHAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260890771 LMUUQICJVWMUEE-OAQYLSRUSA-N 487.666 3.513 0 40 JHAB Cc1ccc(F)c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1 408545004 LGKSSORHGRACBK-UHFFFAOYSA-N 475.977 3.931 0 40 JHAB CC(C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408608790 PRWGSLARFQBAGW-UHFFFAOYSA-N 477.746 3.904 0 40 JHAB COc1ccc(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 408659086 VNFSAQOVEBOKAO-OOCLQOMXSA-N 478.932 3.784 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4cccc(Cl)c4)cc3C2=O)s1 408680131 DGKAGWRZLZUQJZ-SNVBAGLBSA-N 455.879 3.729 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)[C@H]2C1 408689115 YIAQREJPUXOXOR-FPOVZHCZSA-N 470.529 3.582 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@H]1c1cccs1 408767920 HDYYTOAYJOIBGW-FNGUVFISSA-N 468.600 3.647 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 409262709 ITTWCWGCEOLZTK-UHFFFAOYSA-N 465.575 3.969 0 40 JHAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 409347735 QZQRPYBLNRSKEU-UHFFFAOYSA-N 450.351 3.783 0 40 JHAB COC(=O)C[C@@H](c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604403979 HDFKBUGYKYDEPP-NRFANRHFSA-N 489.528 3.986 0 40 JHAB biogenic O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCc1ccncc1 643573379 UKMPLQUZKZVRRS-UHFFFAOYSA-N 486.616 3.622 0 40 JHAB COCC12CCCCN(C(=O)Cc3csc(C)n3)CCOc3ccccc3C(=O)N(CC1)CC2 643578447 CHMJFOGFCVNEPS-UHFFFAOYSA-N 485.650 3.954 0 40 JHAB COc1ccc([C@@H](CC(=O)NC2CCN(Cc3ccccc3)CC2)c2oc(C)cc(=O)c2O)cc1 1547138847 HIJSCNITVSBCAK-XMMPIXPASA-N 476.573 3.965 0 40 JHAB biogenic O=C(O)c1c(Br)nc(Br)c(I)c1Br 1775955714 BLCANWVEQVHDSB-UHFFFAOYSA-N 485.695 3.672 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 896540 IIZLQGUNSRLOFX-UHFFFAOYSA-N 463.519 3.889 0 40 JHAB CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 984971 LBNNOBABLZWQMF-UHFFFAOYSA-N 454.577 3.688 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1339456 JAYSFOQQNOWJOF-RUZDIDTESA-N 484.491 3.649 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)s2)cc1 1516631 CTPPWLSAYUGAFA-UHFFFAOYSA-N 476.580 3.505 0 40 JHAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 3402383 NVIMBZBFYNRGPI-UHFFFAOYSA-N 477.586 3.523 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3C2=O)cc1 3471475 NMJBBNKEFXFZSN-IRXDYDNUSA-N 464.518 3.832 0 40 JHAB CC(C)COC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)OCC(C)C)C(=O)C[C@]1(C)O 8438602 REAVNVMUGROIJN-GJPOJAMWSA-N 483.399 3.887 0 40 JHAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 8826135 UJCUHHLZZUZUPO-OAHLLOKOSA-N 471.510 3.837 0 40 JHAB Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1C 8994646 RIYHGEYZXMYMHG-UHFFFAOYSA-N 458.562 3.809 0 40 JHAB CCCCNS(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCC1)n2CCCC 9097197 LXPLSIALOZOXRS-UHFFFAOYSA-N 452.646 3.629 0 40 JHAB CCN(C(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 9336912 RPLWMLZRCKTYNM-MJGOQNOKSA-N 469.559 3.571 0 40 JHAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3ccc(Cl)c(Cl)c3)C2=O)cc1 9419874 ADBVMKYNTVUWIG-SFHVURJKSA-N 450.322 3.519 0 40 JHAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1 9470980 JZZBLBFTWLTHRC-UHFFFAOYSA-N 492.620 3.743 0 40 JHAB CCOC(=O)c1cc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc(C(=O)OCC)c1 9562364 ULSBPNJVACOTQY-UHFFFAOYSA-N 466.490 3.636 0 40 JHAB Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)c3ccccc3Nc3ccc(F)cc3)oc(C)c12 9670613 RSUAJQKROGZRCR-UHFFFAOYSA-N 450.426 3.811 0 40 JHAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9671688 FZHSQWYPOAQQDN-UHFFFAOYSA-N 477.011 3.611 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(C)n1C[C@H]1COc2ccccc2O1 9882481 ZXCOXRGMNMPKDE-AVRWGWEMSA-N 463.486 3.511 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 10445488 WFSGOUBDHNRAHR-HSZRJFAPSA-N 480.542 3.767 0 40 JHAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(Nc2ccccc2OCC)s1 11236583 XPBRHDVPOLJTGM-HNNXBMFYSA-N 450.586 3.717 0 40 JHAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 12544844 NQNBUAAWQKBNLU-UHFFFAOYSA-N 471.604 3.636 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)/C=C/c1ccccc1 12605141 FHLWHORDCHXZJV-DTQAZKPQSA-N 450.582 3.673 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1 12702103 OGSKEUNWGHDCEF-JOCHJYFZSA-N 491.617 3.888 0 40 JHAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)sc2c1CCCC2 12760507 FEYHPOPESZZQIS-UHFFFAOYSA-N 494.610 3.982 0 40 JHAB O=C(NCC1(N2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12853758 LNMHAKJOYHSHIH-UHFFFAOYSA-N 465.635 3.531 0 40 JHAB CCNC(=O)c1cccc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3cccs3)CC2)c1 13040802 GSEKXEYXVLRFNZ-UHFFFAOYSA-N 497.642 3.859 0 40 JHAB COc1ccccc1NC(=S)N(Cc1c(C)nn(C)c1C)[C@H]1CC(=O)N(c2cccc(C)c2)C1=O 13470587 QTFCIFOXKDGNJD-QFIPXVFZSA-N 491.617 3.885 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508365 FBFNIODTGSJALM-HSZRJFAPSA-N 481.940 3.523 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@@](O)(c2ccc(C)o2)C(F)(F)F)ccc1C 14241850 ARRHEMQKTZLFAR-LJQANCHMSA-N 462.490 3.706 0 40 JHAB Cc1sc2ncnc(N3CCC(C(=O)O[C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)c2c1C 14245750 VAPDAXODRSIXED-HNNXBMFYSA-N 496.589 3.866 0 40 JHAB COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)c1O 15070936 DHCAYCPNKHJTMT-UHFFFAOYSA-N 475.520 3.658 0 40 JHAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 15388668 CWNBUWGBOVIFAF-UHFFFAOYSA-N 475.929 3.991 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 15698471 BVTLVVILTJFCBU-UHFFFAOYSA-N 464.791 3.567 0 40 JHAB O=C(c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O)N1CCN(c2ccc(F)cc2)CC1 15883334 RLLRALHTMSRGRQ-UHFFFAOYSA-N 460.484 3.685 0 40 JHAB O=C(CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O 16478739 JELUWSKDUHJUND-PSWAGMNNSA-N 496.604 3.731 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](c4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1 18179164 HWKMXZMWBMXBMP-BJLQDIEVSA-N 498.582 3.648 0 40 JHAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)CC3=O)c2c1 20407611 JWLBGNQKGBLHRZ-LJQANCHMSA-N 496.633 3.583 0 40 JHAB CN(C)C(=O)[C@H]1CN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)c2ccccc2O1 21676854 ZEDAFHOJYQEPNL-HSZRJFAPSA-N 495.645 3.971 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(F)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786768 CBTYVQGWKAFUPP-IBGZPJMESA-N 458.511 3.709 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1 22271503 HXDKMVJNGIYCJZ-NRFANRHFSA-N 460.502 3.892 0 40 JHAB Cc1cc(O)c([C@H](c2ccncc2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1ccco1 22698358 GDHAIEMYEXGPEW-SANMLTNESA-N 474.536 3.949 0 40 JHAB O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 22699872 NROFOWUTFVDGFG-UHFFFAOYSA-N 460.874 3.702 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1 22925484 LYGZLHHGFNUARP-UHFFFAOYSA-N 464.591 3.679 0 40 JHAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 23542053 WYLJLLPLHWYJCW-RUZDIDTESA-N 476.504 3.529 0 40 JHAB CC(C)(C)c1ccc(OCCCC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 24527862 DMPRLZCXVLDWTI-UHFFFAOYSA-N 462.594 3.724 0 40 JHAB CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)N(C)C)cc1 24838786 DRZYMEJVLCKGRA-QHCPKHFHSA-N 496.048 3.861 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(Nc3ncccn3)c2)c1 24841524 RENZMMQNBVCIMP-UHFFFAOYSA-N 491.529 3.988 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1C(=O)N1CCOCC1 26117993 DFVIRDUXWDOTMQ-UHFFFAOYSA-N 461.392 3.989 0 40 JHAB Cc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(-c5cccc(Cl)c5)o4)sc3nc2=O)cc1 26779463 JACCCCJQPLUISS-FYJGNVAPSA-N 461.930 3.872 0 40 JHAB CCn1c(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)nc2ccccc21 32748108 MWPARIXPLBMLPX-UHFFFAOYSA-N 490.585 3.667 0 40 JHAB CC(C)c1c(C(=O)NCCCN(Cc2cccnc2)S(C)(=O)=O)cnn1-c1cccc(Cl)c1 32927986 GQQSECWBZWVSOO-UHFFFAOYSA-N 490.029 3.626 0 40 JHAB COCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273931 IJFMBWLVKZQHTE-UHFFFAOYSA-N 466.538 3.918 0 40 JHAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1 57472966 HSVWNGNUMGJJOU-UHFFFAOYSA-N 461.905 3.706 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1 64985703 NSHGRFDLZPLRIK-QFIPXVFZSA-N 488.949 3.952 0 40 JHAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)NC(c1ccccc1)c1ccccc1 89827640 JALCCMVEFXRRQU-HSZRJFAPSA-N 452.514 3.537 0 40 JHAB COc1ccccc1C1=NN(C(=O)CNCCO)[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)C1 97104957 RTLZIDYWPIWCDA-SANMLTNESA-N 495.583 3.808 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 104192127 AETARKCBCBXVQF-HNNXBMFYSA-N 475.339 3.691 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1NC(=O)c1cccc(Cl)c1 108073400 PFRVTONXLHBUDW-UHFFFAOYSA-N 459.911 3.501 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 169678298 WAIVVPIJQYNADL-YQXKYMSPSA-N 494.569 3.959 0 40 JHAB CCCCCNS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1 217649991 UCRMNYPSBCAGMR-UHFFFAOYSA-N 450.557 3.525 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223636489 KUOYAUFUBUPJIV-HNNXBMFYSA-N 479.549 3.821 0 40 JHAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223852307 UERJPWYRGXOZJK-KRWDZBQOSA-N 472.588 3.690 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)c1 223883764 NOURJBLXPCCWOQ-UHFFFAOYSA-N 464.031 3.852 0 40 JHAB Cc1cccc(OCCNC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1C 223953536 MVFMIYQIHDXSNQ-MRXNPFEDSA-N 458.502 3.672 0 40 JHAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1 224668209 HDGQTWWDXJQZAL-LJQANCHMSA-N 454.567 3.949 0 40 JHAB Cc1ccccc1N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 225207554 HCXZNQSIHONRGI-UHFFFAOYSA-N 450.004 3.543 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225263248 BZKNJAFNEQJGOV-OAQYLSRUSA-N 498.020 3.579 0 40 JHAB COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)c1 225781906 PWNJVBKZRVUSPP-UHFFFAOYSA-N 492.985 3.603 0 40 JHAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(Cc3ccnc(N4CCCCC4)n3)C2)cc1 257243306 IGHQMGMCZPBSKV-HXUWFJFHSA-N 459.598 3.894 0 40 JHAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)COc2cccc(N(C)C)c2)n1 257304040 SJVACANKJOKZAU-QHCPKHFHSA-N 489.576 3.875 0 40 JHAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H]2c2cncc(-c3nccn3C)n2)cn1 257340485 ZGJAFLDHIIQEGU-QHCPKHFHSA-N 454.534 3.849 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260967271 LYWDYTHWIHMFIO-QPPBQGQZSA-N 487.666 3.792 0 40 JHAB CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1 408561470 SVSVZWDSCWMTPL-UHFFFAOYSA-N 454.504 3.545 0 40 JHAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Br)c(Cl)c1 408645884 NBAQKDLNBGFILH-AWEZNQCLSA-N 465.731 3.633 0 40 JHAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1 408713184 NIEOPSOPZVGLAU-UHFFFAOYSA-N 489.575 3.743 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC(C)C)c3)c2=O)=N1 409043134 ZRKBJFKETNVJCG-JDCXBEBJSA-N 462.571 3.586 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)c(C)c1 409157158 PDAWBWQFQJYXCK-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB COc1ccc(C(=O)Oc2ccc(/C=C3/N=C(c4ccc5c(c4)OCO5)OC3=O)cc2OC)cc1 409195658 UVDAFZPKKSZXDS-YBFXNURJSA-N 473.437 3.996 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)CC1 409336097 SATXIQUQMZORRU-UHFFFAOYSA-N 463.515 3.512 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)O)cc2)C1=O 409365146 XOFWUGOMYDSQQJ-CAOOACKPSA-N 460.895 3.787 0 40 JHAB Cc1nc(Nc2nc(C)c(C)s2)cc([C@@H]2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585292590 PERSELDLBVAAOV-LKGOPFMKSA-N 451.600 3.982 0 40 JHAB CC(C)N1CCC(N2CCC3(CCCCCNC(=O)c4ccccc4OC[C@H](C)NC3=O)CC2)CC1 643581578 WBMKOUFSQGAFKQ-QHCPKHFHSA-N 498.712 3.829 0 40 JHAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cccc(F)c1)CC2 643581661 ODJXMBGVRQZXLD-QHCPKHFHSA-N 461.622 3.646 0 40 JHAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 642323 KWHAPSMNEVODII-UHFFFAOYSA-N 468.341 3.922 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)cc1 667735 UWGNJIFFCSOOST-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB Cn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 931282 UUFPJPXBEDFQCZ-UHFFFAOYSA-N 481.603 3.723 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)n1 940867 ARKNHESFAKIYTN-UHFFFAOYSA-N 467.370 3.971 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(OC)OC)(c5ccccc54)[C@@H]3C2=O)cc1 973671 TYSMJYNWIQTTGN-WUIRLBBUSA-N 455.510 3.865 0 40 JHAB O=C(c1ccco1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1 1364002 ZPIQTKFMNQCPAX-HXUWFJFHSA-N 492.557 3.828 0 40 JHAB CN1CCN=C1c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C4=NCCN4C)cc3)cc2)cc1 1694045 LQNZJDKQXRYRHB-UHFFFAOYSA-N 480.572 3.575 0 40 JHAB CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F 2050092 YCKOZBZMDANQQA-LJQANCHMSA-N 474.457 3.670 0 40 JHAB CCOc1cc(C(NC(=O)c2ccc(OC)cc2)NC(=O)c2ccc(OC)cc2)ccc1OC 2696686 MXFHRARLLKFROL-UHFFFAOYSA-N 464.518 3.970 0 40 JHAB O=C(COC(=O)c1cccc(I)c1)Nc1ccccc1Br 3338509 PJCXYRNTPDFKKW-UHFFFAOYSA-N 460.065 3.849 0 40 JHAB COc1ccc(C(=O)NCCc2ccccn2)cc1S(=O)(=O)Nc1ccc(Br)cc1 3416428 PTNWWXRCXAWPIH-UHFFFAOYSA-N 490.379 3.626 0 40 JHAB COCCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccncc1 3444323 LQVMNIQVGCWUSC-UHFFFAOYSA-N 472.880 3.785 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6134323 ZDWUVKVCXDPJLJ-GOSISDBHSA-N 489.598 3.575 0 40 JHAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCCc1ccccc1 6193351 QTNLBVRMOCOSPW-UHFFFAOYSA-N 466.651 3.798 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NC[C@@H]3CCCO3)cc2c1 6197692 XAZHKTHNPHHUCM-QFIPXVFZSA-N 458.672 3.678 0 40 JHAB Oc1nc2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3 8674198 BBCAMNKOGCUIBX-UHFFFAOYSA-N 484.516 3.542 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3N=C(c4ccc(C)o4)C[C@H]3c3cccs3)C2=O)cc1 8735418 JRFNTRLCJOTSGA-UQBPGWFLSA-N 492.557 3.803 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CCc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)C1 8765092 WNZRAHFWZOCQIO-QGZVFWFLSA-N 485.577 3.948 0 40 JHAB biogenic Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)cc1S(=O)(=O)N1CCCCC1 8965896 ITRNLVBXEZUPNL-UHFFFAOYSA-N 499.662 3.620 0 40 JHAB O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 8974185 CJLYRFRBXKTBMA-QHCPKHFHSA-N 453.546 3.536 0 40 JHAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H]1CCSc3ccc(Cl)cc31)n2C 9112178 RHSFRELBMKIAFX-KRWDZBQOSA-N 493.054 3.763 0 40 JHAB CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C 9368477 XOKZHTFLPXJIMK-UHFFFAOYSA-N 455.561 3.653 0 40 JHAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2nc(C)sc2c1 9375846 KSDHZPFKRXSSMS-MRXNPFEDSA-N 453.586 3.783 0 40 JHAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[C@@H]1C 9438549 OZJNLDDXWGLSRH-HMFYCAOWSA-N 458.580 3.609 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)C1=O 9476944 SHKWRDCXHMTSLJ-XMMPIXPASA-N 462.531 3.589 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@](C)(CC(C)C)C2=O)cc1 9661739 INFOPUJJSQXKOP-GJZUVCINSA-N 462.550 3.730 0 40 JHAB Cc1nnc(NC(=O)NC[C@]2(C)C[C@H](NC(=O)Nc3nnc(C)s3)CC(C)(C)C2)s1 9684670 UJAJSJBQDNCILF-KZULUSFZSA-N 452.610 3.535 0 40 JHAB COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)C3CCCCC3)C2=O)cc1OC 9737455 QMROSCBMAVMJPO-MHZLTWQESA-N 479.577 3.923 0 40 JHAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)Cc1cnn(Cc2ccccc2)c1 9789041 NNNLJLBNMAQDBR-OAQYLSRUSA-N 495.649 3.565 0 40 JHAB COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1 9805318 BFFAPQIZPVUEND-MKWGYRPRSA-N 494.572 3.811 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@]23CSc4[nH]c(=O)sc4[C@@H]2c2ccccc2OC3=O)cc1 9914766 QRFOESBKNSYVKV-MHECFPHRSA-N 496.566 3.785 0 40 JHAB CN(C)Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 9917553 QTIIWHMGZDULTC-UHFFFAOYSA-N 459.518 3.757 0 40 JHAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccccc2n1C(F)F 10639872 WGADDSBCOAYIMB-CQSZACIVSA-N 482.578 3.814 0 40 JHAB O=C(COc1ccc(Cl)cc1Cl)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCC2 12129627 SXDZUJITMQVIJO-UHFFFAOYSA-N 460.321 3.646 0 40 JHAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 12479911 OUJMNZVGULENCO-CJFMBICVSA-N 489.601 3.558 0 40 JHAB COc1ccc(CN(C)C(=O)CSc2nc3ccccc3c(=O)n2-c2ncccc2C)cc1OC 12526902 PCVMNYUKZQUBFV-UHFFFAOYSA-N 490.585 3.857 0 40 JHAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 12548309 PIVHWHBGAXWQKC-UHFFFAOYSA-N 478.574 3.879 0 40 JHAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(Br)cc1 12562105 BZTSATRZBRNHCU-HXUWFJFHSA-N 458.356 3.668 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccc(F)cc2)o1 12568850 XFOQZEWXFLVNSF-UHFFFAOYSA-N 475.527 3.755 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1 12692487 BGGRLJSNDTVWSS-UHFFFAOYSA-N 464.522 3.531 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)COc1ccc(F)cc1Br)N1CCCC1 12802195 CKUYYNSBYIBRIF-GOSISDBHSA-N 451.336 3.929 0 40 JHAB CCOc1ccc(CCC2CCN(S(=O)(=O)c3ccccc3S(C)(=O)=O)CC2)cc1 12810536 XYVNQXUHZRDKHO-UHFFFAOYSA-N 451.610 3.522 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c(OC)c1 12817691 GLPIPEQKMPKZBA-JOCHJYFZSA-N 494.560 3.746 0 40 JHAB CC(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13041109 QRBKEESLMYMSCV-UHFFFAOYSA-N 469.529 3.774 0 40 JHAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(Cl)c1 13057947 VGTJOTPWCAJYML-UHFFFAOYSA-N 463.987 3.522 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCC[C@@H](C)C3)nnc12 13085765 IOSXTUYNLQGPEN-QRVBRYPASA-N 482.654 3.824 0 40 JHAB O=C(NCCSCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 13149085 JJMNKWXQAWLBBG-UHFFFAOYSA-N 489.446 3.678 0 40 JHAB 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CCOc1ccc(S(=O)(=O)NCCC(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1 58054619 LNFIGTGESFAKSG-UHFFFAOYSA-N 454.951 3.737 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1 61943409 KJOBMBIZNXSXSB-UHFFFAOYSA-N 468.529 3.643 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 62275160 UGBMKQFZPADPTR-UHFFFAOYSA-N 486.572 3.911 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O 67205341 QATINQIIPOTMKU-UHFFFAOYSA-N 489.475 3.939 0 40 JHAB CCOc1cc(CNC(=O)c2nnn(-c3cccc(OC)c3)c2-c2ccncc2)ccc1OC 67261815 OSJAFTOHJCPUPF-UHFFFAOYSA-N 459.506 3.675 0 40 JHAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 72191740 BTUMHOOIJWBILW-CQSZACIVSA-N 488.639 3.531 0 40 JHAB Cc1cc(C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)n1Cc1ccccc1 84080265 MMFVTKPHDCKWRO-UHFFFAOYSA-N 462.569 3.731 0 40 JHAB Cc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1 101618436 YPQAEWBPCCEBFQ-KRWDZBQOSA-N 460.357 3.777 0 40 JHAB 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QIPVSPODNBFAFZ-UHFFFAOYSA-N 450.560 3.784 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1 408644207 FIJYNOTYXMCTKQ-ZDUSSCGKSA-N 495.757 3.954 0 40 JHAB Cc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408649869 ALMWMLZPYWLYHL-SUSMOJJHSA-N 470.525 3.573 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@@H]21 408657606 HDTDIGPUGJDSBX-YWASFDNLSA-N 464.905 3.837 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2OC)cc1 408660975 AFUBZUKIGKHNMA-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408877451 RPDCLXKSCTWAGO-SQWSFHKJSA-N 471.941 3.612 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCc3ccccc3C2)cc1 409005808 WIOLSIRLJLTPSV-UHFFFAOYSA-N 464.587 3.514 0 40 JHAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 409110461 CGMJGKQYICTELW-UHFFFAOYSA-N 453.564 3.630 0 40 JHAB O=C1NC2(CCN(C(=O)C3(c4cccc(Cl)c4)CC3)CC2)[C@H]2CN(CC3CCCC3)C[C@@H]12 585106322 TZJCZCCHWJOUFW-YADHBBJMSA-N 456.030 3.601 0 40 JHAB CCOCCOc1ccc(CN(CCCO)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)cc1 585269864 NNMIIDJYYVLEOP-XMMPIXPASA-N 454.611 3.919 0 40 JHAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc5ccccc5n4)CC3)ccc21 642325997 FQNRRIIOOLQEDS-UHFFFAOYSA-N 483.549 3.574 0 40 JHAB CCCn1cc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cn1 643563941 LZYSUIQNAKMHRU-UHFFFAOYSA-N 468.598 3.525 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)Cc1cccc(F)c1)CC2 1549168289 UPSYQKQWIFZLCI-VWLOTQADSA-N 477.580 3.610 0 40 JHAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]1CO2 1772594680 SJSLIGQNQZXMRA-GOSISDBHSA-N 497.502 3.786 0 40 JHAB CC(=O)N1CCC[C@H]1C(=O)N1CCC2(CCC=C(C)CCOc3ccccc3C(=O)NC2)CC1 2037819016 CZCGYRDEMHGZTI-QHCPKHFHSA-N 467.610 3.545 0 40 JHAB O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2)NCc1ccccc1 887508 XRDAYMKOYLVYFR-UHFFFAOYSA-N 498.562 3.708 0 40 JHAB COc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2cc1OC 918915 WAMMUEKTNBZCMB-UHFFFAOYSA-N 456.564 3.987 0 40 JHAB COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2Cc2ccccc2)c1 929034 NNDAOIAEEVZNHS-UHFFFAOYSA-N 464.547 3.916 0 40 JHAB O=C(Cc1ccccc1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1 1334867 RFUYPHMZZLGTNG-QGZVFWFLSA-N 497.386 3.818 0 40 JHAB COc1ccc(C)cc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 2616599 KCJCLZDUZAZPGW-UHFFFAOYSA-N 486.553 3.780 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 3401195 MEHKOIHFGAWXBG-ZAMGYDSWSA-N 473.551 3.932 0 40 JHAB O=C(Nc1cccc(F)c1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1 4236181 AEGMURISFRMSLD-ZWKOTPCHSA-N 476.508 3.656 0 40 JHAB biogenic,in-vitro CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 8586271 QCSSKBPCOAYSPD-JTHBVZDNSA-N 476.581 3.905 0 40 JHAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 8677027 QLDLPEMRHDTDFJ-DEOSSOPVSA-N 460.534 3.546 0 40 JHAB COCc1c(C(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)sc2cccc(F)c12 8851018 MYTRJBADCHHZOW-UHFFFAOYSA-N 464.584 3.945 0 40 JHAB CCOc1ccc(NC(=O)CN2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 9076794 OGTFQLIMIQZRIR-UHFFFAOYSA-N 469.607 3.598 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2cccc(C)c2)cc1 9113865 SESOKTUAFBDIJJ-UHFFFAOYSA-N 477.630 3.843 0 40 JHAB Cc1c(CCC(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(=O)oc2cc(O)ccc12 9134651 NACGGMAUDGUNHG-UHFFFAOYSA-N 453.882 3.802 0 40 JHAB Cc1ccc2[nH]c(S[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)nc2c1 9191751 WXZKPKSBQNMADW-FQEVSTJZSA-N 452.561 3.991 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 9245190 UVXZZTWSWYVXRH-UHFFFAOYSA-N 468.560 3.933 0 40 JHAB CC1CCN(C(=O)CSc2nnc3n2-c2sc4c(c2-c2ncnn2-3)[C@@H](C)CCC4)CC1 9307629 MALVXHZHCXJFCZ-ZDUSSCGKSA-N 455.613 3.680 0 40 JHAB COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)c3cccc(OC)c3)s2)cc1 9405033 VJSMQSPRIKIOAQ-UHFFFAOYSA-N 476.580 3.659 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC1 9441143 XUSWLZCAQGGLMP-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc5c(c4)OCCO5)cc3C2=O)cc1 9464533 OXXBGNDWCKXILL-UHFFFAOYSA-N 487.464 3.697 0 40 JHAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCOCC2)cc1 9491663 IWBQONLRQSJZGG-UHFFFAOYSA-N 467.547 3.585 0 40 JHAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)c(C)c1 9660670 PMSUXHGUBRNWHK-UHFFFAOYSA-N 462.937 3.824 0 40 JHAB CC[C@@H](c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1Cc1ccccc1)N(C)C 9662186 NQIDPMQAITUDPX-QHCPKHFHSA-N 478.666 3.780 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 9765405 BFYXQLIVRVYXAF-UHFFFAOYSA-N 455.580 3.784 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2)c1)N1CCCC1 9794732 XTJQOLXWZJAFAR-FQEVSTJZSA-N 470.620 3.990 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C2)cc1Cl 9974639 HOLFGGSYMIGFOI-HNNXBMFYSA-N 457.379 3.719 0 40 JHAB Cn1c(C[C@@H](NC(=O)CCC(=O)Nc2sccc2C(N)=O)c2ccccc2)nc2ccccc21 10116377 VXOCJSVUUCQUFX-LJQANCHMSA-N 475.574 3.553 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1 11195998 BKRMXMSIYPMXOX-QFBILLFUSA-N 452.580 3.761 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 11467303 QFFHVQHPFSVPFU-HNNXBMFYSA-N 450.944 3.617 0 40 JHAB O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 11915259 QXNSCRMKRJDPLZ-UHFFFAOYSA-N 479.408 3.657 0 40 JHAB O=C(Cn1cc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc21)N1CCOCC1 12225983 KGOMOYDUHNORFV-UHFFFAOYSA-N 467.374 3.781 0 40 JHAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487353 YPFQIMRHBHSMOV-XMMPIXPASA-N 475.476 3.832 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1 12533306 RNGMKIYOYQHDMO-UHFFFAOYSA-N 485.650 3.839 0 40 JHAB COc1ccc(N[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12796195 WTRDTHLBEXDJFF-XMMPIXPASA-N 499.564 3.647 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 12806496 VVKVOFKXTXWUBW-XMMPIXPASA-N 479.602 3.697 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCc3ccccc3)Cc3c([nH]c4ccccc34)[C@H]21 12883854 ZCRQBSQAXIRJML-OFVILXPXSA-N 467.525 3.971 0 40 JHAB biogenic O=C(NCc1ccc(OC(F)(F)F)cc1)NCc1ccccc1S(=O)(=O)N1CCCCC1 12972819 FUIHAZJRXRNXMJ-UHFFFAOYSA-N 471.501 3.759 0 40 JHAB Cc1ccc(NC(=O)CN2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 13038086 QRQOKMKNUXAHAT-UHFFFAOYSA-N 453.608 3.897 0 40 JHAB COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 13151395 SDQYYGMSGIVRSP-UHFFFAOYSA-N 474.604 3.842 0 40 JHAB CC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1 13505534 GLKZADCMMQWAJI-FQEVSTJZSA-N 493.637 3.816 0 40 JHAB Cc1ccc(CN(c2ccc3sc(C(=O)N4CCN(C)CC4)cc3c2)S(C)(=O)=O)cc1 13584262 RPQSWYLCRNDGLI-UHFFFAOYSA-N 457.621 3.564 0 40 JHAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)c2ccccc2N1 13624073 TYXZEQUEBBIRCG-NRFANRHFSA-N 462.937 3.736 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c(C)c1 13647623 ZBUVGMSVPQSSKD-UHFFFAOYSA-N 459.351 3.883 0 40 JHAB CCOc1ccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(CC)s4)CC3)nn2)cc1 13662730 MFWWMLDEAURZEC-UHFFFAOYSA-N 458.609 3.677 0 40 JHAB CCS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)Oc2ccccc21 13682506 BIUNWSPZWKOHTQ-LJQANCHMSA-N 489.446 3.960 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(Cl)c1 15019617 OYRNDNABRNNLEW-UHFFFAOYSA-N 494.042 3.957 0 40 JHAB Cc1cc(C)c2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)sc2c1 15391715 SKSIEFXCHZZSCO-UHFFFAOYSA-N 484.647 3.660 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccccc1 15959325 JIKUHQOEAPZIEI-DFIMXKNXSA-N 496.954 3.989 0 40 JHAB biogenic CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@@H]1CCCN12 15990032 OOGVVLACMFNPTO-VKDGWMQASA-N 470.356 3.839 0 40 JHAB Cc1cccc(OCCN(C)C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 16148264 LFGMGSMBZYVSCS-UHFFFAOYSA-N 484.540 3.952 0 40 JHAB COc1ccc(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)cc1OC 17049872 PHLYDQYHSANZFD-STQMWFEESA-N 477.970 3.567 0 40 JHAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1N1CCN(c2ccccc2Cl)CC1 17297337 MMAWXPKDBHLUBO-UHFFFAOYSA-N 456.905 3.528 0 40 JHAB CSCc1nc2sc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c(C)c2c(=O)[nH]1 18121744 ACGPLNBIWPOWOG-UHFFFAOYSA-N 493.054 3.646 0 40 JHAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F 18236658 RFNOFGVMHHYRBY-NRFANRHFSA-N 490.988 3.907 0 40 JHAB O=C(CN[C@@H](Cc1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 19538713 WLNWSMVAVDLCCP-VWLOTQADSA-N 463.603 3.983 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1OC 20005450 ZTJIWNFJKNNWKA-IBGZPJMESA-N 476.501 3.510 0 40 JHAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 20021895 JEPWEYAQGSVQEF-IBGZPJMESA-N 468.575 3.738 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20104195 JPHHBQJQUDKPEY-UHFFFAOYSA-N 472.538 3.697 0 40 JHAB CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NC3CCCCC3)C(=O)N12 20642970 AJLNKTNCGTZQJI-OXQOHEQNSA-N 483.638 3.522 0 40 JHAB Cc1cccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 21290040 KPBLAGNVMRTLQU-UHFFFAOYSA-N 464.543 3.551 0 40 JHAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2Br)OCCO3)cc1 21395868 XGXVGAWCZSIWLJ-UHFFFAOYSA-N 469.357 3.549 0 40 JHAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1cc(S(=O)(=O)NC)ccc1Cl 22083622 MQOXDDJNGONOLN-UHFFFAOYSA-N 451.884 3.528 0 40 JHAB CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CCCCC3)cc1 22635492 PNIRZMKVVJTPPX-UHFFFAOYSA-N 457.596 3.939 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)CC2)cc1 22699548 GXCBKFHIYXNZEX-DEOSSOPVSA-N 470.635 3.937 0 40 JHAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1Cl 22909212 OLWHFWJGMVKRHA-UHFFFAOYSA-N 491.057 3.537 0 40 JHAB O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCc2ccccc21 26113882 KQMDSORNXAOCFG-QFIPXVFZSA-N 454.935 3.886 0 40 JHAB Cc1ccc(NC(=O)CSc2ncnc3ccsc23)cc1S(=O)(=O)N1CCCCC1 26952816 FDOVUAAVIHFDEU-UHFFFAOYSA-N 462.622 3.905 0 40 JHAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)no2)cc1 32622940 ULXKUYSKSMHWLZ-QHCPKHFHSA-N 451.523 3.552 0 40 JHAB C[C@H](NC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2)no1)c1ccc(Cl)cc1Cl 32796947 WEYAXBYQEVFIAP-LBPRGKRZSA-N 454.335 3.836 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCN(c4cccc(C)c4)CC3)nc2c1 33300637 YDPRKSQQZNLXEP-UHFFFAOYSA-N 468.557 3.866 0 40 JHAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 33776340 KHOPLUBOUGDTLB-LZYBPNLTSA-N 453.253 3.777 0 40 JHAB COc1cccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)c1 35371855 AIKTVAWFOORZQF-UHFFFAOYSA-N 455.474 3.792 0 40 JHAB Cc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c(Cl)c1 35430751 PBXXDEMAMSVXIW-UHFFFAOYSA-N 489.801 3.761 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C 36424862 XIJNDWDARORDJF-HZPDHXFCSA-N 463.527 3.826 0 40 JHAB COc1ccc(-c2nc(C(=O)N3CCC(C(=O)N4CCC[C@H](C)C4)CC3)cs2)cc1OC 40089584 HNTZDIPWYIFMAB-INIZCTEOSA-N 457.596 3.938 0 40 JHAB O=C1C[C@@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3cc(Cl)cc(Cl)c3)[nH]c2=O)N1 40399469 JYKVSIRPTZONAP-MRXNPFEDSA-N 472.332 3.605 0 40 JHAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1 49581400 DRAIAMACLQFFLK-HXUWFJFHSA-N 472.549 3.521 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O 57490792 OLDOYSPBUJWHRD-UHFFFAOYSA-N 459.886 3.654 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 59475236 DIBWJSNFXPRIRA-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985726 OZOFNQJXCGNXGL-NRFANRHFSA-N 472.906 3.664 0 40 JHAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O 67235423 DUNJULRDDAVSJC-UHFFFAOYSA-N 457.317 3.651 0 40 JHAB Cc1ccccc1N1CCN(c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)CC1 67288113 GTIZEUMETRJLRJ-UHFFFAOYSA-N 450.970 3.996 0 40 JHAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1 69929340 PHJMTHLAEKZDNA-CQSZACIVSA-N 451.893 3.834 0 40 JHAB COCCn1cc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O 96231781 BTJCGXGMSCEUPK-NRFANRHFSA-N 450.564 3.748 0 40 JHAB CCOCCn1/c(=N/C(=O)c2c(OC)cccc2OC)sc2cc(C(=O)OCC)ccc21 100873297 NWOBEOZEVFDDBM-VHXPQNKSSA-N 458.536 3.674 0 40 JHAB COc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 101164956 QCISHFNWUIQLRX-HXUWFJFHSA-N 453.568 3.682 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101343740 CORTVJDNQYEVRF-YTSMVRMISA-N 474.319 3.872 0 40 JHAB CCCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2CCCO)c2cc(Br)ccc21 101644326 JEGSNOLOGHOPFC-GOSISDBHSA-N 470.367 3.624 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 222691678 FPESZKPFHRISRW-UHFFFAOYSA-N 482.558 3.919 0 40 JHAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 222810385 BSLZOCLYGBFJHJ-NRFANRHFSA-N 465.015 3.749 0 40 JHAB CCOCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881189 QRIQOCDKSLKOPQ-KRWDZBQOSA-N 450.938 3.818 0 40 JHAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 223040532 HMWDWJJNZUFZFZ-SJORKVTESA-N 470.380 3.640 0 40 JHAB CCCOc1ccccc1CCCNC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 224491463 XNDRTVDSPQRJCC-UHFFFAOYSA-N 462.612 3.779 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224681881 QLLFXKSAFDXJMT-LJQANCHMSA-N 494.057 3.666 0 40 JHAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 225282260 LJYFRSURYGFMTF-LBPRGKRZSA-N 466.972 3.660 0 40 JHAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(=O)COC)c1 225307808 BLBRTYQFOACVDC-GOTSBHOMSA-N 465.579 3.674 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 225398904 KMXBMGHJHLHNON-KRWDZBQOSA-N 494.057 3.567 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OC)c(OC)c1 225465586 MQZMDDAOBLJFLN-HNNXBMFYSA-N 463.372 3.562 0 40 JHAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccc(C)cc3)s1)CC(C)(C)O2 225726216 LAVJRGHLPYWFGH-QGZVFWFLSA-N 488.591 3.688 0 40 JHAB COc1ccc(CCNC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225837728 BPIILSBMFSWJNU-UHFFFAOYSA-N 477.302 3.641 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c3ccc(F)cc3)cc2)no1 225944230 OOVAQZOCLDYMEK-LJQANCHMSA-N 460.531 3.542 0 40 JHAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(C(=O)c4cccc(OCC(=O)O)c4)[C@H]3C[C@@H]21 257266877 MEYGLYORYDHEHQ-QQURRQIPSA-N 467.518 3.778 0 40 JHAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(CC(=O)Nc4cccc(C(=O)O)c4)[C@@H]3C[C@H]21 257321782 WDFIFNUPOOIAMA-CTVDGRRTSA-N 466.534 3.811 0 40 JHAB CC1=NN=C(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)C1 299803693 SVRPZQVTMMSJAB-UHFFFAOYSA-N 469.952 3.843 0 40 JHAB CCCN(CC1CC1)C(=O)[C@@H]1CCc2nnc(C3CCN(C(=O)c4ccsc4)CC3)n2C1 306132796 LSFBNAWYEIQEES-LJQANCHMSA-N 455.628 3.570 0 40 JHAB CN(c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 408621270 OXYHCDLXUAMDDO-DHZHZOJOSA-N 475.614 3.983 0 40 JHAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 408636440 XJABIXYDYMDPAD-UHFFFAOYSA-N 454.552 3.839 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5)C4)cc3)C(=O)[C@H]2C1 408644344 SSPHVRWZOINZGL-LEOXJPRUSA-N 458.514 3.799 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(O)c3)C2=O)ccc1Cl 409165069 RZQPPNKWRMKRME-GIJQJNRQSA-N 490.921 3.906 0 40 JHAB O=C(CN1C(=O)N/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)Nc1ccccc1F 409198920 AKDZLHANZFMAJH-WOJGMQOQSA-N 477.477 3.978 0 40 JHAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409270211 DEFNTCDGKAGBCP-QGZVFWFLSA-N 468.531 3.679 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 409317508 UQITWMIQSHKJDW-UHFFFAOYSA-N 495.601 3.977 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 785149 BWGYVWOHUURQAK-UHFFFAOYSA-N 472.607 3.609 0 40 JHAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1 2105409 HXSOYPFHHYRPNI-OZXSUGGESA-N 461.562 3.677 0 40 JHAB biogenic O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)NCc1ccccc1 2964449 ULMKCAKQSHMWFB-JOCHJYFZSA-N 454.555 3.937 0 40 JHAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)NC(=O)NC)nnc2-c2ccccc2Cl)cc1 3285028 PJHUCZLKQDBJMR-ZDUSSCGKSA-N 459.959 3.923 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1 3488102 FMMKCMZNZBEWAU-HNNXBMFYSA-N 450.447 3.796 0 40 JHAB C[C@@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)C[C@@H](C)O1 6250983 XEINNWDMPWDUBD-ZIAGYGMSSA-N 477.384 3.807 0 40 JHAB COc1ccc(-c2cnn3cc4c(nc23)-c2cc3c(cc2[C@@H]4NC(=O)C(F)(F)F)OCO3)cc1OC 8873955 KVVMBRNDZUGPQU-NRFANRHFSA-N 498.417 3.891 0 40 JHAB CCN(C(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 8899820 NWCKFSRJTSLZNY-QGZVFWFLSA-N 456.593 3.501 0 40 JHAB CC[C@@H](C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](CCSC)C(=O)O 8914416 WEDOAJAGPMLNBD-HYEGPXJVSA-N 478.615 3.566 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(C(C)C)cc2)c2cccnc2)cc1 9006423 AYECUCLDPQGGTK-QHCPKHFHSA-N 474.604 3.707 0 40 JHAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)C(=O)NCc1ccc2c(c1)OCO2 9056380 VUCOCUBLXCSIMG-ZDUSSCGKSA-N 460.943 3.573 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c(F)c1 9124877 DBNBIOIQSDXLEA-UHFFFAOYSA-N 460.458 3.870 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccccc2)cc1 9209296 GHJYPCISENBESY-UHFFFAOYSA-N 489.557 3.685 0 40 JHAB COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccccc2C)cc1 9380951 KSFJFGKBFQMYHL-DEOSSOPVSA-N 499.614 3.915 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc(C)c1C 9402965 FMKROKFBFAAOEJ-MRXNPFEDSA-N 450.582 3.581 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(C)c(F)c3)C(C)C)CC2)cc1 9424287 NQNLZBZVHOMSJY-QHCPKHFHSA-N 489.613 3.623 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 9462117 DWNDLNURCKZQJQ-FIPFOOKPSA-N 498.539 3.750 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 9466193 FGLVVDXIJCVBHV-LFAOLKIESA-N 497.360 3.665 0 40 JHAB Cn1c(CCC(=O)Nc2nc3c(s2)CCCC3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9466781 OYXZQNLJISETIF-UHFFFAOYSA-N 487.651 3.655 0 40 JHAB CN(CC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1)S(=O)(=O)/C=C/c1ccccc1 9467192 GADXIXWSQHOHMH-LLLGYDHXSA-N 471.604 3.741 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1 9612961 OIOJJFKEHZYYTK-UHFFFAOYSA-N 499.898 3.984 0 40 JHAB COc1c(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc2ccccc2c1Br 9615188 BPUNYEWGQIBVHQ-UHFFFAOYSA-N 456.340 3.864 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1 9715868 JQKXENAMQDYILM-HXUWFJFHSA-N 474.579 3.680 0 40 JHAB Cc1ccc(CN2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)CC2=O)cc1 9726467 SKAOIPQGLAWYPN-NRFANRHFSA-N 469.607 3.547 0 40 JHAB O=C(NCCC1=CCCCC1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739578 HSYWXLVSBWGNQZ-UHFFFAOYSA-N 473.620 3.835 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9798969 KGPJTBWOBWKMJN-UHFFFAOYSA-N 453.545 3.703 0 40 JHAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1C 10130445 HUMLERLODIJUHJ-FGZHOGPDSA-N 461.470 3.778 0 40 JHAB COc1ccc(Br)cc1CN(C)C(=O)CCCn1cnc2c(C)cccc2c1=O 10745978 ULOWHZJMVHBEBZ-UHFFFAOYSA-N 458.356 3.915 0 40 JHAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4ccc(F)c(F)c4)nc32)c1 11695384 IRWATTCKSNLAHD-UHFFFAOYSA-N 461.432 3.854 0 40 JHAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 12062788 YJGQQGBQPGSQAG-JPYJTQIMSA-N 481.570 3.950 0 40 JHAB Cn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c3ccccc3ccc21 12354613 MBBJWUSNNMNCKH-GHVJWSGMSA-N 471.629 3.983 0 40 JHAB COc1ccc(OCCn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)cc1 12566439 PJOHTRHDRVWQRS-UHFFFAOYSA-N 482.540 3.544 0 40 JHAB O=C(Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O)N1CCc2ccccc21 12615381 OBVMGHRCWLEYAR-UHFFFAOYSA-N 492.626 3.608 0 40 JHAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2csc(-c3ccc(C)cc3)n2)CC1 12762779 WPJXFMGXZNDTMT-NRFANRHFSA-N 453.539 3.930 0 40 JHAB O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12857857 PQADNUJSINRSLQ-UHFFFAOYSA-N 488.392 3.575 0 40 JHAB COc1cc(CNC(=O)CNC(=O)c2ccc(Br)o2)ccc1OCc1ccccc1 12909899 BEOPWHJDLKRESO-UHFFFAOYSA-N 473.323 3.676 0 40 JHAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)ccc1OC(C)C 12938458 DPXWHKKSSRXPPZ-PKNBQFBNSA-N 478.998 3.682 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N[C@@H](C)c2ccc(F)cc2F)ccc1C 12991992 DHASESVIYQUTAL-HOTGVXAUSA-N 453.555 3.982 0 40 JHAB COc1cc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)ccc1OCC(=O)N1CCOCC1 13128015 XFBFWRZDCPREHL-XMMPIXPASA-N 474.557 3.647 0 40 JHAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1F 13497468 FWEATJGMBPZABL-DEOSSOPVSA-N 479.487 3.565 0 40 JHAB COc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)c1OC 13504702 SONUDBBDNZOIJL-RUZDIDTESA-N 470.577 3.650 0 40 JHAB COc1ccccc1N1CCN([C@@H](c2ccccc2)c2nnnn2Cc2ccc(F)cc2)CC1 13504747 VYQDHMMBZHDWSC-VWLOTQADSA-N 458.541 3.781 0 40 JHAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(SCc3ccccc3)ns2)c1 14790256 DOORVSNKWIGHIC-UHFFFAOYSA-N 469.013 3.986 0 40 JHAB Cc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 15972403 FTERLLSORKNUPR-HNFJUSDZSA-N 494.526 3.783 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2Cl)o1 16498675 LYOAAIUMPZIWCX-UHFFFAOYSA-N 460.939 3.551 0 40 JHAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1cc(Br)ccc1OC 16517538 UPXJNWPJUNXPEK-LJQANCHMSA-N 475.295 3.904 0 40 JHAB CCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)ccn3n2)cc1 16842346 MXJQBTTWOFEURJ-UHFFFAOYSA-N 457.490 3.841 0 40 JHAB CC[C@H](C)N(C(=O)COc1c(Br)cc(C)cc1Br)[C@@H]1CCS(=O)(=O)C1 19292087 CBAKSXLFPWYPAY-QWHCGFSZSA-N 497.249 3.713 0 40 JHAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 19823615 IYKHBLMLDNFRCX-UHFFFAOYSA-N 468.598 3.815 0 40 JHAB O=C(CCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)N1CCc2ccccc2C1 20152903 AZZLMZZFLFQBEN-UHFFFAOYSA-N 473.960 3.840 0 40 JHAB Cc1nn2c(=O)cc(CSc3nnc(NC(=O)c4ccccc4Cl)s3)nc2s1 20983404 FXNPPVAUSAPOHC-UHFFFAOYSA-N 450.958 3.509 0 40 JHAB COc1cc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(OC)c4)nc23)cc(OC)c1 21663765 SMQQJSWPGPCWDZ-UHFFFAOYSA-N 484.512 3.981 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1C 22268504 PSESUDBKHSZZPR-JOCHJYFZSA-N 496.585 3.693 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(Br)cc1 22273362 QAFQUMLYJVKUSB-UHFFFAOYSA-N 462.163 3.616 0 40 JHAB CCCCSCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23129502 CANPPOYAGUITGF-UHFFFAOYSA-N 470.639 3.924 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3N3CCCCC3)C2)cc1 24191259 YQNYKOQANOBFLA-QFIPXVFZSA-N 485.650 3.745 0 40 JHAB COc1cc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)ccc1OC(F)F 24380274 UXMGVFPHYTXZLI-UHFFFAOYSA-N 465.474 3.836 0 40 JHAB Cc1cc2nc(C)c(CCC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)c(C)n2n1 25922878 RPRWQBUMMHTCGP-UHFFFAOYSA-N 450.568 3.672 0 40 JHAB COc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)[nH]c2c1 27214710 PVGMESWIAGZVBK-UHFFFAOYSA-N 477.384 3.832 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nc(-n3cnnc3)ccc2Br)sc2c1CCCC2 32646623 JKMKTNYGKBFNCK-UHFFFAOYSA-N 476.356 3.794 0 40 JHAB CCn1c(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)nc2ccccc21 32735825 HZKOXEVRPQQNII-FQEVSTJZSA-N 490.589 3.731 0 40 JHAB COc1cccc(CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCCC5)cc4n23)c1 33256868 NMDLDCFAOWCTIP-UHFFFAOYSA-N 477.590 3.945 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 33689608 ZJVXVNKOJCQOMM-NRFANRHFSA-N 497.621 3.624 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OC(C)(C)C)C2=O)o1 33735720 NHFUBMMCFWEFRT-ZSOIEALJSA-N 477.857 3.898 0 40 JHAB Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1 57487458 GWPDMOQCCWEBJR-UHFFFAOYSA-N 465.556 3.893 0 40 JHAB CCOc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1 57503397 BKVOTMYFOOYAHA-UHFFFAOYSA-N 470.489 3.559 0 40 JHAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(F)cc5C)nc34)n2)cc1 57503700 YLCJOPWEKJTBHA-UHFFFAOYSA-N 458.453 3.608 0 40 JHAB CC(C)C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(=O)Nc3ccc(Br)cn3)c2)C1 58166674 GRVFHMRYUXGHEG-INIZCTEOSA-N 473.371 3.930 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985857 RLEBLSJNFLOCOO-HSZRJFAPSA-N 480.542 3.685 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(Cc2ccc(F)cc2)c2ccccc21 95477515 UTSCHAWYXXQVPE-SANMLTNESA-N 494.490 3.811 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2 222536541 PXULKXUWEVTMAH-HSZRJFAPSA-N 462.521 3.873 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222622926 NVAJTCFZOIJHIP-NRFANRHFSA-N 498.020 3.577 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 222780862 VZFVSVXOGYCXHH-UHFFFAOYSA-N 466.559 3.797 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1 222880540 ZADVBSAWGYHJPV-AWEZNQCLSA-N 451.386 3.610 0 40 JHAB CC(C)(Cc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223179127 YUFBMCLGMJFXDA-UHFFFAOYSA-N 450.973 3.743 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223468001 FMDOXELORSMYNN-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223692582 LCYZGDSFVHYTMP-UHFFFAOYSA-N 454.548 3.749 0 40 JHAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-n1cnnc1 223888153 VQZMFSXVZKRBGA-DHIUTWEWSA-N 458.595 3.646 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224004783 BQZTZPRCMSRHJL-OAHLLOKOSA-N 459.395 3.960 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224198308 MSJUFEAWCSEGFX-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB C[C@@H](SCc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224356123 CQGDMPXIAKHMSP-LJQANCHMSA-N 462.637 3.678 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224609741 QFDJUWZFPAFMSV-AREMUKBSSA-N 491.613 3.555 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224679653 CMNMPRDARXFUEK-OAQYLSRUSA-N 487.666 3.828 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225083938 YWGHZUQTLAMOSN-QFIPXVFZSA-N 494.057 3.748 0 40 JHAB C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225968140 PPRXSYZNBABDAI-OALUTQOASA-N 486.661 3.854 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4[C@@H]3C2=O)c(C)c1 247850321 AEWDXOCFAGWXFQ-CQJMVLFOSA-N 489.535 3.778 0 40 JHAB Cc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)cn1 257298470 RLTWRBOUAWTJMI-UHFFFAOYSA-N 471.985 3.594 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3ccc4[nH]ccc4c3)CCO2)CC1 257322551 WGKLDMJEQPBVOB-HHHXNRCGSA-N 497.039 3.635 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260830865 IUCSIXATPQVXPN-BEFAXECRSA-N 466.987 3.842 0 40 JHAB C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260843587 ZSZPETJLYLNAFB-STQMWFEESA-N 473.378 3.797 0 40 JHAB Cc1cccc(C)c1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260902131 VBEBGJHKKJVMPO-LJQANCHMSA-N 494.057 3.665 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccc(C)cc1 408561476 SWRZMRDDWAYCTP-UHFFFAOYSA-N 484.574 3.794 0 40 JHAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408656578 FSDRNTDOXLADCV-UHFFFAOYSA-N 453.278 3.681 0 40 JHAB CCOc1ccc(NC(SCC(=O)Nc2cccc(C)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376564 ZKPROUWCYOYRHH-UHFFFAOYSA-N 496.589 3.748 0 40 JHAB COc1ccc([C@@H](CC(=O)Nc2ccc(NC(C)=O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524730013 RBQRWXZUUVXEJE-LJQANCHMSA-N 496.516 3.799 0 40 JHAB biogenic CN1CCCCCCCCO[C@@H]2CN(C(=O)CCCn3ccnc3)C[C@H]2Oc2ccccc2C1=O 643582284 QJUMLYDANZCAQH-JWQCQUIFSA-N 482.625 3.765 0 40 JHAB O=C1CC2(CCN(Cc3ccc(OC(F)F)cc3)CC2)n2nccc2N1Cc1ccncc1 1772596520 PCMKMGZWKVPYHX-UHFFFAOYSA-N 453.493 3.808 0 40 JHAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1I 677182 JOEGNCIKSRZARS-UHFFFAOYSA-N 488.347 3.629 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1339370 RFHKVYIHGPBPPN-XMMPIXPASA-N 486.557 3.567 0 40 JHAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C)C2 3006880 WPYVHJLTRNSAKW-UHFFFAOYSA-N 499.614 3.600 0 40 JHAB O=C(CN(CCc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1 3288458 KEZQBKLXGRPQEZ-UHFFFAOYSA-N 481.499 3.858 0 40 JHAB CCOc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccccc1 4522125 WYICEUOTLSSTDF-JOCHJYFZSA-N 468.531 3.994 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501392 PHTUAKBPDUJSLD-LJQANCHMSA-N 470.599 3.559 0 40 JHAB C[C@H]1CCCCN1S(=O)(=O)c1cccc2c(S(=O)(=O)N3CCCC[C@@H]3C)cccc12 8397703 HFIZTTCLQFSZMS-ROUUACIJSA-N 450.626 3.966 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc1OC 8603596 ABTFXSKRSFOFFT-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB CN(Cc1ccccc1Br)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8621508 JNIDBRLYIBUQPP-UHFFFAOYSA-N 492.373 3.903 0 40 JHAB COc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)(c2ccccc2)CC1 8861168 HATXBKQKIUBWJC-UHFFFAOYSA-N 482.577 3.873 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1)C(=O)O 8877771 WZOFYXICHCTAOM-QABPDZFRSA-N 456.539 3.869 0 40 JHAB biogenic COc1cc(NC(=O)c2ccccc2)c(OC)cc1NCC(=O)Nc1ccc2c(c1)OCCO2 9120673 QZRGCHFMVOKRDB-UHFFFAOYSA-N 463.490 3.778 0 40 JHAB O=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9124957 GWZTXFXCRPINBT-CSKARUKUSA-N 450.472 3.924 0 40 JHAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)Nc1cccc(Br)c1 9128002 GTODIGZUSPUBTA-UHFFFAOYSA-N 470.323 3.681 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4cccc(Br)c4)CC3)CC2=O)cc1 9288628 HSPYVUUGFMBWPB-GOSISDBHSA-N 484.394 3.988 0 40 JHAB CCn1c(COc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303768 HFNFIKYJYFODRS-AWEZNQCLSA-N 456.524 3.734 0 40 JHAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 9446139 UQYIOZHOUOLSCX-OALUTQOASA-N 485.631 3.773 0 40 JHAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9468438 ZLCCBCQFZHSRHD-KRWDZBQOSA-N 488.635 3.502 0 40 JHAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)c2ccccc21)C(C)C 9519928 HWLABWGIKGVJPK-UHFFFAOYSA-N 487.597 3.516 0 40 JHAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 9668600 OGLQAQITIDHLKH-HSZRJFAPSA-N 468.531 3.607 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 9685055 YOZAGXGIIZEQNG-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB COc1ccc(-c2cc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)c(=O)c3s2)cc1 9721376 PMIAWBDQPFUYFU-HNNXBMFYSA-N 474.542 3.898 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1OC 9757902 YWLKIJFIOQDHKW-QFIPXVFZSA-N 494.013 3.524 0 40 JHAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849775 OUMQMDYQDMJROL-UHFFFAOYSA-N 487.873 3.845 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(C(C)(C)C)cc1)c1ccccc12 9925750 BUKUTKWZLBVVNX-RUZDIDTESA-N 480.590 3.565 0 40 JHAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)c(C(C)=O)s3)c2)cc1 9956659 YTHGIJYLBJSPBZ-UHFFFAOYSA-N 459.549 3.740 0 40 JHAB CCn1c(=O)c2ccccc2n2c(COc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nnc12 12523516 OZPYIIMVYCYURW-UHFFFAOYSA-N 456.380 3.768 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 12539750 GUVPAUXUYMUJTM-KRWDZBQOSA-N 480.615 3.951 0 40 JHAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 12553070 HROBTHNLKSATRP-INIZCTEOSA-N 485.585 3.899 0 40 JHAB COc1ccc(C(=O)NCc2ccc(CN(C)C)cc2)cc1S(=O)(=O)Nc1ccc(C)cc1 12557185 NNGIKXHWFQSEHO-UHFFFAOYSA-N 467.591 3.796 0 40 JHAB C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12601153 SKNZHMXQVUICCE-FQEVSTJZSA-N 496.585 3.693 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nnc2-c2ccncc2)cc1C 12641958 IKLFTJWMDUBIBN-UHFFFAOYSA-N 471.546 3.847 0 40 JHAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 12687363 LIRJXXNACOAWNR-FNZWTVRRSA-N 473.554 3.998 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)n2)C[C@@H](C)O1 12734543 ZWHYMFNJKQTMDR-BWACUDIHSA-N 467.016 3.847 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccc2c(C)cc(=O)oc2c1 12750171 BOYOGVUXPDFVLH-UHFFFAOYSA-N 469.563 3.635 0 40 JHAB COc1ccc(C(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 12876753 ZIWDBJZJHAWJMX-UHFFFAOYSA-N 480.586 3.872 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O 12899256 GEQBHEGJJJKJQE-HHHXNRCGSA-N 486.576 3.553 0 40 JHAB C[C@@H](O)Cn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2cc(Cl)ccc2c1=O 12986762 VVEWAWZKWLBPEC-LLVKDONJSA-N 469.897 3.763 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c(C)c1 13002166 HHBZYXQQEFEFKN-QGZVFWFLSA-N 471.623 3.743 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(COc4ccc(F)cc4)oc3=S)CC2)c1 13071602 PIWMOZYXQLFMMP-UHFFFAOYSA-N 492.598 3.505 0 40 JHAB CCn1c(=O)c(C(=O)CNc2cc(Cl)ccc2N2CCCCC2)c(N)n(Cc2ccccc2)c1=O 13099000 KLRCMZPJRMIHKX-UHFFFAOYSA-N 496.011 3.599 0 40 JHAB Cn1ccnc1[C@H](NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccccc1 13296701 FQOACNUQMOPBHK-OAQYLSRUSA-N 473.537 3.686 0 40 JHAB COc1ccc(CCNC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 15391031 IJWPFURFNSMWOX-IBGZPJMESA-N 450.988 3.641 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 16695655 CVXSCHJOJGBPAZ-METXLNMLSA-N 491.617 3.728 0 40 JHAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2N)cc(OC)c1OC 16756213 RYEFQMDSHDUHOB-UHFFFAOYSA-N 457.556 3.539 0 40 JHAB COc1cccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1 16840762 JUBPCFGGTWSHMD-UHFFFAOYSA-N 470.504 3.864 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)Nc3ccc(F)c(F)c3)cs2)cc1 16848533 KVRZFEKFXPCTQX-UHFFFAOYSA-N 453.492 3.802 0 40 JHAB Cn1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17149094 WTWLFVPGMBYMSW-UHFFFAOYSA-N 495.505 3.653 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(C)c(C)cc3OC)ccc21 17286945 PTSAKMDHNHQQLB-UHFFFAOYSA-N 452.598 3.605 0 40 JHAB CCCn1c(O)nnc1SCC(=O)NC[C@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12 18524058 VEOJMJGUSIDIBE-LJQANCHMSA-N 465.579 3.924 0 40 JHAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948695 UMEVRRBONJNUSH-OAQYLSRUSA-N 459.502 3.808 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1C1CCCC1 19526627 NWBOMQLWUSVANM-XMMPIXPASA-N 472.549 3.970 0 40 JHAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 19862414 YSVQLYLDACDMKO-OAHLLOKOSA-N 455.349 3.769 0 40 JHAB CSc1cccc(NC(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)c1 19925856 LWNPNFRSUDWJEG-UHFFFAOYSA-N 491.664 3.542 0 40 JHAB CCn1c(C)cc(C(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)c1C 19925979 YAJMVOWXUGTDDK-UHFFFAOYSA-N 475.640 3.503 0 40 JHAB CCN1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 19943098 RFTFBICWXKWSFQ-UHFFFAOYSA-N 470.422 3.661 0 40 JHAB CC[C@H](CO)Nc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20461698 GJCHPWOHWRVIRC-CYBMUJFWSA-N 489.667 3.832 0 40 JHAB Cn1c(CCC(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc(=O)c2ccccc21 21457476 CEYJWKLACSDZPA-UHFFFAOYSA-N 471.513 3.627 0 40 JHAB O=S(=O)(c1cccc(-n2c(-c3ccccc3)cn3c4ccccc4nc23)c1)N1CCOCC1 21540797 NEAUNYPJHOZWSS-UHFFFAOYSA-N 458.543 3.966 0 40 JHAB COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 22074088 FSMFZZCPHXKTKF-UHFFFAOYSA-N 467.379 3.988 0 40 JHAB COc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 22428021 DVCROBFEZGBHBY-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 22527627 ULUSHBPBBRVEST-UHFFFAOYSA-N 454.596 3.561 0 40 JHAB O=C(CSc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 22704352 LZHJKGLBYDGDBU-OALUTQOASA-N 468.531 3.794 0 40 JHAB CCc1ccc(N(C(C)=O)c2nc(CN3CCCN(CC(=O)NC(C)(C)C)CC3)cs2)cc1 22800025 JLSSRAXDRSYZKG-UHFFFAOYSA-N 471.671 3.813 0 40 JHAB CCOC(=O)C1CCN([C@@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)CC1 22853539 XDVIBTZXTPCUGM-IBGZPJMESA-N 458.584 3.822 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)cs2)cc1 23967802 YRXFEFYVNCKUNR-UHFFFAOYSA-N 498.674 3.756 0 40 JHAB O=C(NCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C1CCCCC1 24132613 ZADMOKMNHFTWKW-UHFFFAOYSA-N 455.549 3.895 0 40 JHAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl 24752234 XOHJKSZFOFNADD-CQSZACIVSA-N 458.367 3.535 0 40 JHAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(Cl)c1O 25043213 CJNACOZNMBZPEN-UHFFFAOYSA-N 466.987 3.714 0 40 JHAB CCn1c(=O)n(CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c2ccccc21 26503231 BLDQEQZWARJUME-UHFFFAOYSA-N 482.537 3.792 0 40 JHAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c1 32125156 VLTGEVPEFJDAJP-UHFFFAOYSA-N 468.623 3.905 0 40 JHAB CCCn1nc(C(=O)N2CCN([C@@H](C(=O)OCC)c3ccc(Cl)cc3)CC2)c2ccccc2c1=O 32848117 YUEJGRDTDUPFRG-HSZRJFAPSA-N 496.995 3.522 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)c(C)c1 33326420 ZQLJRMYNLWRSTF-IBGZPJMESA-N 451.591 3.559 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 38771160 MFCLFHUAVJPKJX-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1cc(/C=C/C(=O)NCCCN(C)CC(F)(F)F)ccc1OCc1c(C)noc1C 40117744 HXABQSOMLVQEIB-VQHVLOKHSA-N 455.477 3.893 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)o2)cc1 40155279 USLMISBTWSYIKI-SJORKVTESA-N 462.572 3.789 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)cc1 40283030 VWNBIZXJFPRUQZ-BJKOFHAPSA-N 457.486 3.923 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc3[nH]ncc3c2=O)cc1Cl 51316574 SBFMEPBMDZCFLF-UHFFFAOYSA-N 471.926 3.510 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3c(=O)n1CC(C)C)OCO2 51357470 IGCVPGRDKZJHQH-UHFFFAOYSA-N 453.520 3.715 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 57316329 YOIGGRXZMHOWBH-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB C[C@@H]1CN([C@@H](CNC(=O)/C=C/c2ccc3c(c2)OCCO3)c2c(F)cccc2Cl)CCO1 58157616 OMPNGFOAOIJTSR-QOWAEHBASA-N 460.933 3.842 0 40 JHAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccn(Cc3cccc4cccnc34)n2)c1 58341468 QUILWBWYJJWGSE-UHFFFAOYSA-N 456.911 3.720 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67205035 QPTAVRMQAXJFNF-JOCHJYFZSA-N 489.403 3.987 0 40 JHAB COc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3F)cc2)cc1 67896493 AJSKCLRGTBHHOT-ILBGXUMGSA-N 464.493 3.548 0 40 JHAB biogenic,in-vitro NC(=O)CNC(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 71962047 STJZISVFOJFZNF-UHFFFAOYSA-N 478.961 3.762 0 40 JHAB CCCOc1ccc(N2C(=O)C[C@H](NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 96299569 YRSDDZJPNXJACF-DEOSSOPVSA-N 485.028 3.563 0 40 JHAB CNC(=O)CN1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCCC4)CC1 96888429 JIYQVQKDHIEUNW-UHFFFAOYSA-N 467.664 3.730 0 40 JHAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C(=O)OC)cc4)[C@H]3C2=O)cc1 101175964 OXQIDEMFQNVDET-SMIHKQSGSA-N 472.497 3.923 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 104660247 MZUTWHRKCGHWBV-MVJTYMMSSA-N 457.958 3.633 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=S)S[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3=O)CC2)cc1 215761082 GMKQHAKDVATXSR-QFIPXVFZSA-N 481.643 3.978 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)c(C)c2)cc1 222807810 ANZCRNARTHWOFA-UHFFFAOYSA-N 482.558 3.999 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223172412 QHKLKAYGUUWSJJ-HSZRJFAPSA-N 487.666 3.809 0 40 JHAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1Cl 223887962 PKOBDMXJQZGEKR-UHFFFAOYSA-N 451.669 3.532 0 40 JHAB O=C(NCCOc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225555574 HWEZFYRDJSICDD-HNNXBMFYSA-N 457.379 3.589 0 40 JHAB CC[C@H](C)CN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 257225518 FGNZMCAEEZSCPC-BVZFJXPGSA-N 467.050 3.826 0 40 JHAB CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(=O)c1ccccc1Cn1cncn1 257261384 LHAXCHAJJBOSQV-IEUSDUHPSA-N 471.605 3.943 0 40 JHAB Cc1ncsc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257301697 RZMNLTSJGROKJK-HSZRJFAPSA-N 478.014 3.655 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 260958045 KSRFPAPOSKTRQF-LEWJYISDSA-N 487.666 3.655 0 40 JHAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 408584786 VARAVZCAQBQRAG-UHFFFAOYSA-N 453.520 3.772 0 40 JHAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408614745 HCUSYVMGDJQVPY-SFHVURJKSA-N 461.493 3.756 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671979 YOBRWUDTYVEPAS-OHUKFJGISA-N 467.349 3.531 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 408677845 RXGVHSJMWSJEIT-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1cccc(F)c1 409193037 HJZZRDZDDCINKY-OVCLIPMQSA-N 482.249 3.540 0 40 JHAB Cc1cc(I)cc(C)c1O[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 601014549 UVHXGBFRZLVNGS-KBPBESRZSA-N 461.296 3.749 0 40 JHAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cccc(F)c1F)CC2 643581738 WGJRWGFIXVVRNH-CVDCTZTESA-N 479.612 3.785 0 40 JHAB CCN1CCCCN(C(=O)CCn2nc(C)nc2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643582680 HAURGVNPNZNAMH-QFIPXVFZSA-N 469.630 3.863 0 40 JHAB O=C1COc2ccccc2CC=CC[C@@H]2[C@@H](CCCN2C(=O)Cn2ccc3ccc(F)cc32)N1 2037885075 WHXHPDSEKJXGLU-DHIUTWEWSA-N 461.537 3.838 0 40 JHAB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2291088 ANPFIYXESGRKTB-HNNXBMFYSA-N 466.339 3.827 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2293146 YFKMXANDSJDYKY-CNSVBDKNSA-N 452.601 3.983 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Cl 3254833 UWCCXEJVBLEYJY-UHFFFAOYSA-N 470.982 3.523 0 40 JHAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)cc1 3339058 WALXEBJAQCSBMA-UHFFFAOYSA-N 480.542 3.876 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccccc2)cc1 3426424 XAJABOWNHBEKRS-UHFFFAOYSA-N 460.519 3.654 0 40 JHAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)N(C)C 3548455 QYXRZSCTGZNJPW-PXNSSMCTSA-N 481.622 3.865 0 40 JHAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 8601353 KIGLQGYAVBZEDA-NRFANRHFSA-N 456.926 3.961 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cc2ccccc2oc1=O 8686636 RNYBDEVQQHXODZ-UHFFFAOYSA-N 480.498 3.863 0 40 JHAB aggregator Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c(C)n1C1CC1 8860922 YXEXBVQQFVADNS-UHFFFAOYSA-N 455.559 3.971 0 40 JHAB O=C(Cc1csc(-c2ccccc2)n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8965469 SURYGTFJSJXCEL-UHFFFAOYSA-N 492.004 3.901 0 40 JHAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(F)cc1 9094786 YMLZDZLQTCUCOO-CIPQKONYSA-O 467.318 3.604 0 40 JHAB CCCN(C(=O)COC(=O)c1ccccc1Sc1nc(Cl)cs1)[C@H]1CCS(=O)(=O)C1 9113614 DSVGAHARROICHZ-ZDUSSCGKSA-N 489.040 3.530 0 40 JHAB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9115273 IYKOYQQFDGSAPC-NRFANRHFSA-N 476.558 3.735 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cccc4ccccc34)c2)C[C@H](C)O1 9138644 OBHBQSNTNMMAGK-ROUUACIJSA-N 467.543 3.677 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1 9226829 APHHQDXYHZEAFW-HZPDHXFCSA-N 459.593 3.653 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)cc3Br)CC2)cc1 9244472 XRXSTGWOPUADOU-UHFFFAOYSA-N 479.396 4.000 0 40 JHAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9254329 BXLIAVWNZHDJSC-UHFFFAOYSA-N 493.611 3.936 0 40 JHAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 9257682 QPDJRHCEHUDJLI-KRWDZBQOSA-N 470.558 3.854 0 40 JHAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(OC)cc4OC)nn23)cc1 9415164 WGGPFCYEDGJPJU-UHFFFAOYSA-N 451.508 3.548 0 40 JHAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Cl)ccc3N21 9423530 GZLLFRIVKOZMQF-PBZQEHOFSA-N 462.933 3.587 0 40 JHAB CN(CCOc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1 9468948 FJYVQAHAHCXMSH-UHFFFAOYSA-N 480.030 3.732 0 40 JHAB Nc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1ccccc1F 9518084 DWWQVFMNUVMJKM-UHFFFAOYSA-N 463.494 3.628 0 40 JHAB COc1ccc(N(CCC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)cc2C)cc1 9717063 MKKLSOOJQGKIOC-UHFFFAOYSA-N 453.564 3.609 0 40 JHAB C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 9788274 FJHHRBYOEYBPEY-LBPRGKRZSA-N 466.487 3.990 0 40 JHAB Cc1nn(CC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)c(C)c1S(=O)(=O)N1CCOCC1 9833863 JSIHXPLFGIQPQX-UHFFFAOYSA-N 492.601 3.562 0 40 JHAB CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 10249667 LEGPDZURHZNFOL-UHFFFAOYSA-N 486.359 3.802 0 40 JHAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 10278470 BDXORDIZKPLPFW-HSZRJFAPSA-N 456.546 3.995 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1cccc(C(F)(F)F)c1 10280951 RKKMATNMTWGLGE-UHFFFAOYSA-N 464.506 3.660 0 40 JHAB Cn1c(=O)c2c(SCC(=O)Nc3cccc4ccccc34)nc(C3CCCC3)nc2n(C)c1=O 12140399 PGOUKFSRDMQOCO-UHFFFAOYSA-N 475.574 3.569 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)c1C 12520909 NEMMCYPCOMZPEE-UHFFFAOYSA-N 465.575 3.772 0 40 JHAB CCN1C[C@H](CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)Oc2ccccc21 12552838 BSPSASCKRQENHT-GLBTYYSXSA-N 495.601 3.517 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N[C@H]1CCSc2c(F)cccc21 12622695 CYCLNKFWYOOXCX-INIZCTEOSA-N 478.489 3.746 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1 12684308 PLXDAZWURZIINO-QKLQHJQFSA-N 475.636 3.658 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 13146331 DFIYYIGHFVIMBQ-UFZALAPDSA-N 486.590 3.842 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13501851 VSGHHSBOCRJGLZ-NRFANRHFSA-N 474.627 3.691 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504928 VWQWOGQDDTZWJK-RUZDIDTESA-N 458.541 3.781 0 40 JHAB CN(C)CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 13770561 PMYMURYDKVYDQE-UHFFFAOYSA-N 459.641 3.581 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 14257370 PXDINKREOZIIAX-XOYGFPHKSA-N 494.638 3.837 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)OCCO2)c1cc(Cl)ccc1Cl 14398078 CTTDHUZYCPKBQI-UHFFFAOYSA-N 459.351 3.950 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)nc3n4CCCCC3)c2)C[C@H](C)O1 14910451 NKMUOERMSHXTKF-ROUUACIJSA-N 482.606 3.813 0 40 JHAB O=C(C[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)NCCc1ccccc1 19962043 NCYFPJDROWOMTC-QFIPXVFZSA-N 468.513 3.602 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(OC)cc3)cc2)cc1 20020348 IYICDCSXLVWNFE-QGZVFWFLSA-N 470.547 3.761 0 40 JHAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O 20233841 ZSBGBVIEHBTIES-UHFFFAOYSA-N 489.347 3.981 0 40 JHAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)c(F)c1 20416335 WCYFVEXPJVVMKS-UHFFFAOYSA-N 495.577 3.582 0 40 JHAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 20607374 LOQHTRDTCASNKX-UHFFFAOYSA-N 494.342 3.773 0 40 JHAB CCOc1ccc(N(CC(=O)NCc2cccc(OCC)c2)S(=O)(=O)c2ccccc2)cc1 22428786 OUCSZDKLMHZIGK-UHFFFAOYSA-N 468.575 3.996 0 40 JHAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CSC[C@@H]3C(=O)NCc3ccccc3)cc2C1=O 24661123 FJLCYJHZKQDLMV-HSZRJFAPSA-N 485.565 3.627 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 26111628 UAIPICNEJROVAK-UHFFFAOYSA-N 483.634 3.536 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)c(OC)c1 30859801 YCAADNOEUICPAE-VWLOTQADSA-N 468.575 3.684 0 40 JHAB Cc1ccc(-n2nc(C)cc2NC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1 31692657 OXPWHZBBSJZNBC-UHFFFAOYSA-N 452.312 3.600 0 40 JHAB COc1ccc(CN2CCN(C(=O)Cn3ccc4c(Cl)cccc43)CC2)c(OC)c1OC 31808344 JJFWAUXHYGDMEJ-UHFFFAOYSA-N 457.958 3.665 0 40 JHAB CSCC[C@@H](NC(N)=O)C(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 32809546 YSMVNXDGXLKWQC-GOSISDBHSA-N 467.060 3.503 0 40 JHAB CCOC(=O)/C=C/c1ccc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2cccs2)cc1 32810324 UYQKRTNKHKUYNS-FMIVXFBMSA-N 464.609 4.000 0 40 JHAB Cn1c(Cc2ccccc2)nn(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1=S 32823909 BTFSOTIYGIEXCK-UHFFFAOYSA-N 475.540 3.976 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](COc2ccccc2F)c2ccccc2)C1=O 32936653 FCZHTEUXKQLLOI-WXVAWEFUSA-N 475.520 3.919 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)[nH]n2)cc1 32985000 OQXYDRCSIOGLHB-UHFFFAOYSA-N 479.356 3.932 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1 33326446 TYGATPAFZBCGQE-HXUWFJFHSA-N 465.618 3.867 0 40 JHAB Cc1cccc(N2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)c1C 33772001 VZEZYNLKALCVMT-JLHYYAGUSA-N 479.602 3.737 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccc(C)cc4)nc4ccccc4n3c2=O)cc1 35424729 RLZHKSLJOQWXGJ-UHFFFAOYSA-N 455.474 3.792 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 35900315 FCLHLNVCCVWCCO-VQDLLJBESA-N 476.529 3.579 0 40 JHAB Cc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 38752705 SMQNEJSVAMKGCA-UHFFFAOYSA-N 484.549 3.759 0 40 JHAB Cc1nnc(COC(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)o1 39190006 ZRBQVVZBPVSUKU-UHFFFAOYSA-N 472.423 3.831 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)C1 40388711 PKFFMHNCXJBUBF-LOWVWBTDSA-N 464.353 3.624 0 40 JHAB CCOc1ccc(N(CC(=O)N(C)C2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 44880451 DEQWKIXMHQAVRC-UHFFFAOYSA-N 476.595 3.699 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1C 57426919 DPKLIBRPFZCQTC-UHFFFAOYSA-N 467.978 3.860 0 40 JHAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H](CNC(=O)Nc2cccc(F)c2)C1 58282176 LNFYPMSOQVPGCU-YKSBVNFPSA-N 468.573 3.569 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)N1CCCc2ccccc21 67291473 VUPKNOXMEPQBRW-UHFFFAOYSA-N 464.566 3.951 0 40 JHAB 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 72320607 WNQOJADRYQERDA-WTSRSFCXSA-N 457.567 3.728 0 40 JHAB biogenic,in-vitro Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100664222 AKTZJGDLEGAUFQ-NQEISBBHSA-N 455.510 3.981 0 40 JHAB CC(C)C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102020637 GHQOTVAHGVSQHV-UEXGIBASSA-N 493.526 3.846 0 40 JHAB CCOC(=O)[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218238263 BOWLFEHJDBTTOD-JENIJYKNSA-N 472.788 3.550 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222427154 MUBSTGBHDCRIAT-IBGZPJMESA-N 479.602 3.600 0 40 JHAB C[C@@H](NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222703258 QEJOHMMFMKILCK-GOSISDBHSA-N 482.558 3.894 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223248237 CIRCTDPDFDYMGS-JOCHJYFZSA-N 491.629 3.622 0 40 JHAB CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC)c(Br)c1 223490629 AHCYIWNGFWYIQM-FQEVSTJZSA-N 461.400 3.986 0 40 JHAB COc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccccc2)cc1Cl 224079597 XVXMODASENPXIT-UHFFFAOYSA-N 485.012 3.756 0 40 JHAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224093215 CQTAJPLIVLGGDP-VWLOTQADSA-N 480.586 3.763 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224687273 SSPQCCQEHPMSRF-HSZRJFAPSA-N 476.042 3.795 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1cccc(F)c1 224801831 GOKDXWOVTFSITJ-UHFFFAOYSA-N 456.539 3.739 0 40 JHAB NC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225863487 ORPBGVHZLPSZKP-UHFFFAOYSA-N 483.977 3.762 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N[C@@H](CCSC)C(=O)O 256027976 MLBYCWCPZYLYOE-DYVFJYSZSA-N 490.603 3.877 0 40 JHAB O=C1NC2(CCCCC2)C(=O)N1CC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257212804 CEZVTGRXDWCJEG-IBGZPJMESA-N 467.957 3.715 0 40 JHAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)c2ccc(-c3cnn(C)c3)nc2)c1 257262958 LNTUTQAFHGGUJG-HSZRJFAPSA-N 469.549 3.897 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1 408584442 PTWHTORGGVWFJB-HXUWFJFHSA-N 488.606 4.000 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(C)cc(C)c4)c3)C(=O)[C@H]12 408662059 MURUIOVXBLDRSV-ZKZIVCHGSA-N 458.514 3.801 0 40 JHAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409068158 KIUOZQSLRZTQRK-MYPDDRRYSA-O 452.893 3.504 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 409237332 WAMUVGKYLRSQPD-UHFFFAOYSA-N 473.614 3.718 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)cc1 409387774 BJERELCHKTTXSD-UHFFFAOYSA-N 456.520 3.912 0 40 JHAB Cc1cc(C)n(CCCOc2cccc(CN3CCOC[C@](O)(COc4ccc(F)cc4)C3)c2)n1 585273962 HCHRMYINOICCBR-MHZLTWQESA-N 483.584 3.750 0 40 JHAB COc1ccc(-c2nc(NC(=O)c3ccc(NC(=O)N[C@@H](C)C(=O)O)cc3)sc2C)cc1 586633683 MGJCHSPZAZNFHJ-LBPRGKRZSA-N 454.508 3.974 0 40 JHAB O=C(c1ccc(C(F)(F)F)cn1)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 2037988399 DOWYINDIFUBIHE-OAQYLSRUSA-N 451.420 3.668 0 40 JHAB O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccco1 924635 VUAUUHBVOHBNMC-UHFFFAOYSA-N 458.547 3.930 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2nnc(SCc3cccc(C(F)(F)F)c3)n2C)cc1 1391711 BKBUUSMDLZCZLM-UHFFFAOYSA-N 456.515 3.913 0 40 JHAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SC[C@@H](C)O)nnc23)C[C@H](C)CC4)cc1 2296872 KJSIPKHFFNOHTI-CHWSQXEVSA-N 456.593 3.701 0 40 JHAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1cccnc1 3368168 HBXQSKOONQOYAK-CZUORRHYSA-N 456.597 3.983 0 40 JHAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1cccnc1 3368171 HBXQSKOONQOYAK-BBRMVZONSA-N 456.597 3.983 0 40 JHAB Cc1c(Cl)cnc(NC(=O)COC(=O)[C@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c1Cl 3374380 ORAASJKQWUYAIV-QVKFZJNVSA-N 498.363 3.908 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1 3389733 ZMHABLJCAATUSC-VQHVLOKHSA-N 475.423 3.869 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1 3447423 ULUQKUXRVYJEOQ-ICSRJNTNSA-N 485.540 3.940 0 40 JHAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1c(F)cccc1F 3503208 SGIZQQMLVQEPOC-UHFFFAOYSA-N 452.460 3.623 0 40 JHAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 4092935 WDNVGMPEQMKLAU-SANMLTNESA-N 488.588 3.666 0 40 JHAB COc1ccc(-c2nnn(C3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)n2)cc1OC 8694578 CIOATPPWHIDBJX-UHFFFAOYSA-N 466.586 3.673 0 40 JHAB Cc1cc(C)c2nc(O)c([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)cc2c1 8716780 BMWFDPQGQFDPHU-QHCPKHFHSA-N 458.522 3.506 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCc3coc(-c4cccs4)n3)ccc2Cl)C[C@H](C)O1 8728982 VNYYRNRYNSQLLR-KBPBESRZSA-N 496.010 3.784 0 40 JHAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)C1=O 8745388 TXPKOXQZJYAESY-NRFANRHFSA-N 464.444 3.694 0 40 JHAB COC(=O)c1c(NC(=O)COC(=O)Cc2cc(OC)c(OC)c(OC)c2)sc2c1CCCCC2 8883221 TVXCNQGOKWZFIK-UHFFFAOYSA-N 491.562 3.554 0 40 JHAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n3c(c2n(C)c1=O)[C@@H](c1cc(O)ccc1O)OCC3 8995636 UBBIMQGZZJFDKD-XMMPIXPASA-N 475.545 3.534 0 40 JHAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1C 9087607 RGKCQBOBEGJFKR-GOSISDBHSA-N 457.578 3.934 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccccc43)cc2)cc1 9191822 VQQBIAZZNGDHOC-UHFFFAOYSA-N 453.545 3.811 0 40 JHAB CC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 9198108 YDPHTVBJMPHQCB-CQSZACIVSA-N 455.927 3.923 0 40 JHAB C[C@@H](Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1)C(=O)NCc1ccc2c(c1)OCO2 9206694 JLQJAXLSHQZNGW-MRXNPFEDSA-N 491.635 3.561 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 9284886 LNEUGHRZIVRKOA-QGZVFWFLSA-N 496.541 3.715 0 40 JHAB COc1ccc(C2=NN(C(=O)CSc3nnc4nc(C)cc(C)n34)[C@H](c3ccco3)C2)cc1 9417916 TWUUVEPFKUHLTF-IBGZPJMESA-N 462.535 3.813 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(-c2cc(Cl)ccc2O)[nH]n1 9446468 XZCDLHFPKJAKSU-UHFFFAOYSA-N 460.943 3.863 0 40 JHAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 9478137 HCZGJNKVASMXBV-UHFFFAOYSA-N 495.649 3.567 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3=O)nnc2-c2cccc(OC)c2)cc1 9508122 OYOYYSAXSFJMRT-UHFFFAOYSA-N 452.536 3.583 0 40 JHAB Cc1cccc(NC(=O)NC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1C 9577803 KUNUZRFUNSTIBI-MHZLTWQESA-N 470.529 3.642 0 40 JHAB O=C(COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCOCC1 9579637 DEFQDROSGKDWNR-VWLOTQADSA-N 469.541 3.916 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3cccnc3)n1C1CC1)O[C@@H](C)C2 9582691 HDJULAKJVQVBHY-HNNXBMFYSA-N 465.579 3.806 0 40 JHAB Nc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1cccs1 9599476 QPRAXMSJFNOTOK-UHFFFAOYSA-N 451.533 3.550 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1ccccn1 9738854 FRCKKSSFFLRTRC-UHFFFAOYSA-N 462.325 3.906 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)c1C 9762349 GMHDJDUEPQVAIW-LLVKDONJSA-N 469.445 3.656 0 40 JHAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1cccc(Br)c1 9906691 ZKPNVUZIABZXKB-UHFFFAOYSA-N 494.283 3.982 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(C(F)(F)F)cc1 9955297 JPPNMYVKZNCTAR-UHFFFAOYSA-N 497.539 3.969 0 40 JHAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@H](C)C(=O)N3CCCC3)nc2c1 10137234 YJNQIMNVLUEKGP-QGZVFWFLSA-N 465.575 3.529 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)n2c1 11181109 NYWPSJFGFUHVER-HNNXBMFYSA-N 471.608 3.913 0 40 JHAB COc1ccccc1CNC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 11696226 VWPDUXHBPIIKMV-KRWDZBQOSA-N 496.614 3.766 0 40 JHAB COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C(=O)O)s3)c2cc1OC 11906991 MDZKDJWMKCMOGZ-UHFFFAOYSA-N 488.543 3.785 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1OC 12522401 SMPFGBFLZSUGED-UHFFFAOYSA-N 487.622 3.734 0 40 JHAB CCOc1ccc(-c2nc(COC(=O)Cc3n[nH]c(=O)c4ccccc34)cs2)cc1OC 12744952 SVMATXUITAQICW-UHFFFAOYSA-N 451.504 3.740 0 40 JHAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)c2)cc1 12762322 QQZNOEMYZXGXSQ-SANMLTNESA-N 493.629 3.623 0 40 JHAB O=C(Nc1cc(F)ccc1F)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 12822567 FNDDLXMICNBQRH-QGZVFWFLSA-N 459.312 3.909 0 40 JHAB C[C@H](Oc1ccccc1)C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12888946 KXWCJVZZXBUEEZ-FQEVSTJZSA-N 488.588 3.858 0 40 JHAB COc1cccc([C@H](CNC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)N(C)C)c1 12923381 VVCAOAKWVFBOBO-DEOSSOPVSA-N 457.530 3.524 0 40 JHAB COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)c1 13031324 XRMLMPDHOKJRDG-SANMLTNESA-N 489.576 3.965 0 40 JHAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 13062884 TZLVAMQKBXSZBT-RBUKOAKNSA-N 471.623 3.736 0 40 JHAB COC(=O)c1cccc(NC(=O)[C@H](C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 13147900 ODKGYTWRXZSEOL-LBPRGKRZSA-N 457.577 3.910 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500441 MWYUFSBVLYVXNG-UPVQGACJSA-N 476.581 3.995 0 40 JHAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502954 LWAHQSCTLSACGJ-QFIPXVFZSA-N 493.695 3.693 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13505580 BGLCOYHGOZCESO-QHCPKHFHSA-N 482.604 3.982 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1C 13668995 BDFNVDFXNHPSHO-HSZRJFAPSA-N 480.542 3.767 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1OCc1ccccc1 13687087 YEUFEBSWDFKVGU-UHFFFAOYSA-N 452.532 3.539 0 40 JHAB Cn1c(CCCNC(=O)c2ccc(Cl)nc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 13691839 QZZSIAGLDBGFKM-UHFFFAOYSA-N 483.981 3.785 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 13857079 MCFFBWZHIIAVDV-XYOFRCHLSA-N 472.541 3.964 0 40 JHAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)C)cc3)C2=O)cc1 14129725 KYCWJWCGOGLQCH-AREMUKBSSA-N 464.566 3.698 0 40 JHAB COc1cc(Br)c(CCNC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1OC 16965485 FXSIIFUVCBKIEG-UHFFFAOYSA-N 482.371 3.784 0 40 JHAB COC(=O)c1cc2cc(NC(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 20014258 KWSLTPINTDEADY-UHFFFAOYSA-N 466.968 3.742 0 40 JHAB COc1ccc(CCn2cc3c(c2-c2ccc(Cl)cc2)c(=O)n(C)c(=O)n3C)cc1OC 20443069 NBHVZWARVIISRQ-UHFFFAOYSA-N 453.926 3.619 0 40 JHAB COc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 22089733 JTVJQZFSPZLLAJ-UHFFFAOYSA-N 459.546 3.994 0 40 JHAB CCC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254647 JJUUCQZYSFOKNO-OAHLLOKOSA-N 452.548 3.728 0 40 JHAB COc1cc(C(=O)N(CCN2CCOCC2)c2nc3cc(C)c(C)cc3s2)cc(OC)c1OC 22998758 LXIRNZUTUWHGGK-UHFFFAOYSA-N 485.606 3.918 0 40 JHAB COc1ccc([C@H](CNC(=O)c2cccc(OCc3c(C)noc3C)c2)N2CCOCC2)cc1 23908833 XRNAKCJUHPMGIP-VWLOTQADSA-N 465.550 3.682 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)N[C@](C)(c3ccco3)C1=O)CC2 23967621 YJZDCXLTNMCWIF-JYFHCDHNSA-N 461.518 3.669 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 28722007 KUZXHXGHZUJMJU-GDJIYFAZSA-N 485.632 3.718 0 40 JHAB Cc1ccc([C@H](NC(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)C2CC2)cc1 28949201 RBTLSCKPFXJXMF-FQEVSTJZSA-N 455.609 3.550 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 30918241 OYFMFVRFGVVWCH-HNNXBMFYSA-N 450.944 3.556 0 40 JHAB CCN(CC)CCN(CC(C)C)C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 32915654 QGXMJGASSOJLAU-UHFFFAOYSA-N 491.620 3.933 0 40 JHAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(F)c4)nc23)c1 33262572 YXYFPDXAHUWNKL-UHFFFAOYSA-N 475.505 3.982 0 40 JHAB Cc1nnc(SCC(=O)Nc2ccc(NC(=O)CSc3nnc(C)s3)c(C)c2)s1 35655343 RRQQREAEFXRDTB-UHFFFAOYSA-N 466.639 3.776 0 40 JHAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 38756528 QJKGGSVGTXWYRP-UHFFFAOYSA-N 462.877 3.773 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 40149827 TUZKZGLBUBECHH-QFIPXVFZSA-N 456.951 3.879 0 40 JHAB O=C(CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)Nc1ccc(Br)cc1F 46046900 HVKWBZQFPKTNQD-UHFFFAOYSA-N 492.305 3.652 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57615907 ODNOELIDWNOBDU-XMMPIXPASA-N 472.593 3.767 0 40 JHAB CCn1c(COc2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 58306744 PTEREJAHHSZASA-UHFFFAOYSA-N 467.551 3.860 0 40 JHAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1)c1ccnc(Cl)c1 67896542 UREFSMZMPUVMSK-NFBKMPQASA-N 469.900 3.587 0 40 JHAB biogenic,in-vitro CCOC(=O)c1cnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nc1N 84798668 CZSIXCGYSJXAAT-CQSZACIVSA-N 473.605 3.829 0 40 JHAB CCOc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c(C)c2c1 89269811 CUQYWGCJUUOGJT-UHFFFAOYSA-N 462.955 3.940 0 40 JHAB Nn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)nnc1C1CC1 96481862 RNUAWCPAESZRIV-WNRNAHJOSA-N 464.551 3.971 0 40 JHAB COc1cccc(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C2=O)c1 96594316 IVZOMHJEXLRDSF-LDADJPATSA-N 462.474 3.692 0 40 JHAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F 107175067 HLSPNFADZMSRRX-GEYWLOKFSA-N 475.854 3.790 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 223224436 NZKGVDGKKUWRJO-BVZFJXPGSA-N 496.585 3.846 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224253923 IYGVNIRNLOPSBN-IBGZPJMESA-N 494.057 3.604 0 40 JHAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224322095 MPHSJQWHJRYZEO-IBGZPJMESA-N 460.596 3.557 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccccc1 224573850 ZWWQORDOXNQWQY-WZONZLPQSA-N 465.575 3.749 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)cc1 224696937 HWPHBCDTZLBLPD-UHFFFAOYSA-N 468.575 3.608 0 40 JHAB Cc1ccc(-c2nnc(NC(=O)[C@H]3CCN(S(C)(=O)=O)c4cc(Cl)ccc4O3)s2)cc1 224930397 LFQLHNNYMIYZFW-QGZVFWFLSA-N 478.983 3.723 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 225520131 BHVILWRVLPPRFU-XMMPIXPASA-N 458.558 3.777 0 40 JHAB COc1ccc(-c2nnsc2C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 225887528 AEHLTFLJWNXIJK-JOCHJYFZSA-N 486.553 3.938 0 40 JHAB C[C@H]1CCCC[C@@H]1NC(=S)NNc1ccc(C(=O)NNC(=S)N[C@H]2CCCC[C@H]2C)cc1 245267465 LXTBFSMZVZUETA-JSJNYSNDSA-N 476.716 3.744 0 40 JHAB Cc1ccccc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257308643 TXMXCQPLRLAQLI-CVDCTZTESA-N 456.970 3.807 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 260746441 XMXLOMPZXPIYRC-WMZOPIPTSA-N 481.014 3.776 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260883482 CFBOSZGXHXAIOP-XXBNENTESA-N 491.629 3.622 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408592138 KFRQAEPQOFCIAX-NSHDSACASA-N 450.866 3.981 0 40 JHAB CCc1nc(S/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)O)n[nH]1 408630803 CUMBUFDZZGCVRJ-WQRHYEAKSA-N 455.492 3.871 0 40 JHAB COc1cc(Br)cc([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@H]2C(=O)CC(C)(C)C[C@@H]2O)c1O 408825891 RYDAIXWRDRFBDT-XOKMYMENSA-N 497.426 3.979 0 40 JHAB COC(=O)CSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@H](c2cc(OC)c(OC)c(OC)c2)N1 408992123 SASKVPIRCYTYHY-NRFANRHFSA-N 485.562 3.532 0 40 JHAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)c1 409051269 JZMAPROYOPOQJD-UHFFFAOYSA-N 486.012 3.867 0 40 JHAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H](C)c1ccccc1 409056532 RUABEGWZVJTUHK-IBGZPJMESA-N 481.622 3.580 0 40 JHAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O 409243487 WSYOUJQDDSYUAQ-NTUHNPAUSA-N 470.650 3.756 0 40 JHAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409256056 NQWZUTNITOJHQJ-UHFFFAOYSA-N 460.939 3.845 0 40 JHAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1Cl 409263320 MBWDILNRRUUDKQ-UHFFFAOYSA-N 488.949 3.589 0 40 JHAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1OCC(=O)O 409394042 UUAIZNIMGHGSFM-NVMNQCDNSA-N 458.923 3.589 0 40 JHAB O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 505703128 LCWRCNCZVMVDDH-UHFFFAOYSA-N 492.535 3.562 0 40 JHAB COc1cc([C@@H](CC(=O)N[C@@H](C)c2nc3ccccc3n2C)c2oc(C)cc(=O)c2O)ccc1O 604404360 FMVODFOGQNWICW-DOTOQJQBSA-N 477.517 3.654 0 40 JHAB biogenic COc1c(C)cccc1C(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643566243 BBXORNKIPTYZRB-UHFFFAOYSA-N 461.518 3.798 0 40 JHAB O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Br)c1 598967 HNXXFIJGNAGRFN-CQSZACIVSA-N 466.140 3.783 0 40 JHAB in-vivo COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3n2)cc1OC 999530 ZDJHUNUKBMLIHG-UHFFFAOYSA-N 488.470 3.746 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 2279763 PXCLCCYYGAXHJS-DDYRAIOVSA-N 477.344 3.854 0 40 JHAB O=c1/c(=C/c2ccc(Br)cc2)sc2nc(-c3ccccc3Br)nn12 2393888 WRHMKEINFCIJDZ-ZROIWOOFSA-N 463.154 3.891 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1 2627013 BVANMCZPLLAJGE-UHFFFAOYSA-N 493.463 3.892 0 40 JHAB CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccc(C)c1 2629343 XWHMXHCSRHAWIV-UHFFFAOYSA-N 462.579 3.802 0 40 JHAB CC(C)[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O 2965407 VYZGYTFGJHUTJT-IBGZPJMESA-N 451.939 3.896 0 40 JHAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1OC 3059235 JHBWELJWABJOAW-UHFFFAOYSA-N 495.626 3.975 0 40 JHAB CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1 3505173 ASEIMTUEIODZDI-UHFFFAOYSA-N 481.574 3.550 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cccc(O)c2)nc1C 3511032 JXKHWYAKPCDORJ-UHFFFAOYSA-N 454.504 3.724 0 40 JHAB COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccccc4)c(=O)n2C3)cc(OC)c1 4236330 QITMSFMEYOZZEO-PKOBYXMFSA-N 488.544 3.769 0 40 JHAB biogenic,in-vitro COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)cc2c1 6283152 YGCNNMGUUPFIAT-MWTRTKDXSA-N 462.529 3.532 0 40 JHAB CC(C)[C@H]1C(O)=Nc2ccccc2N1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C 8742971 GTBYYVAKXYVRHX-NNWRFLSQSA-N 480.565 3.666 0 40 JHAB CCCn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O 8761872 ZHQDYMQQFLTAOW-QGZVFWFLSA-N 498.070 3.510 0 40 JHAB CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nnnn1-c1ccccc1 9109025 NXECCEKYVZLFBT-UHFFFAOYSA-N 474.506 3.806 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 9127645 XXCCMCPPSAQVNA-UHFFFAOYSA-N 480.583 3.782 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1 9160567 VQSXFLJQCWEZBU-FQEVSTJZSA-N 457.578 3.934 0 40 JHAB CCC[C@H](C)c1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191086 NBDVALMUODDUHX-HKUYNNGSSA-N 483.638 3.980 0 40 JHAB CCc1ccccc1NC(=O)CNC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C 9283793 CHEZULLPAHGFPO-FQEVSTJZSA-N 460.372 3.521 0 40 JHAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21 9383833 JVLPMGBKWYZLCS-KXBFYZLASA-N 460.983 3.713 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9424305 MGSRZZZNMSSJNF-ZDXQCDESSA-N 488.496 3.762 0 40 JHAB Cc1sc2nc([C@H](C)OC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)[nH]c(=O)c2c1C 9666478 JHRKZBFABCUDBY-LBPRGKRZSA-N 477.498 3.909 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnc1-c1cccs1 9689822 GAFHGGGLXOICQK-UHFFFAOYSA-N 491.664 3.932 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1nc2ccc(F)cc2s1 9727350 QBFGZTCFBAFHBB-UHFFFAOYSA-N 484.582 3.643 0 40 JHAB CCc1sc(-c2nnc(COC(=O)Cn3cnc4c(oc5ccccc54)c3=O)o2)cc1C 9730426 PSFYNBQESZOOIT-UHFFFAOYSA-N 450.476 3.868 0 40 JHAB COc1cccc(-n2cnnc2SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 9780913 HCYLYWGFTBUMPM-UHFFFAOYSA-N 473.558 3.937 0 40 JHAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(Oc5ccccc5)cc4)c(C)c(C)n23)n(C)c1=O 9829513 OIIHYNXDCOUQCY-UHFFFAOYSA-N 473.533 3.584 0 40 JHAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc(Cl)cc3)n2N)n1 9847316 NOMZWDKTHSHWIU-UHFFFAOYSA-N 453.963 3.678 0 40 JHAB CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 10985390 CLMPYUIWCVVZNJ-UHFFFAOYSA-N 495.424 3.819 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(NC(C)=O)s2)sc2c1CCCC2 12139838 MHWBBXPJPVXXLG-SECBINFHSA-N 454.599 3.733 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cn3ccccc3n2)ccc1N1CCCC1 12507055 TUVKHBJVKPEJFB-UHFFFAOYSA-N 491.573 3.996 0 40 JHAB COc1ccc2nc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C(F)(F)F)[nH]c2c1 12525573 GSNKAHHJHASOEG-INIZCTEOSA-N 450.442 3.970 0 40 JHAB C[C@H](Sc1nccn1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12556729 HUMRPHGZOUXTTF-SFHVURJKSA-N 470.620 3.835 0 40 JHAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 12557769 APQYZMWBKZRUGX-UHFFFAOYSA-N 497.602 3.686 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)CCC2CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 12747617 WGKVIPUYLQEWAW-UHFFFAOYSA-N 450.539 3.654 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)CC2)c(C)c1 12757443 GISFRQOYTDNVAO-JOCHJYFZSA-N 478.058 3.777 0 40 JHAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1OCC 12767068 LNIZZPQCXKHTMN-UHFFFAOYSA-N 487.405 3.938 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)c(C)c1 12772558 NGVJLWWYTQAYOV-LJQANCHMSA-N 497.539 3.696 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1C 12843468 AWQOYWSLFIYPRZ-OAHLLOKOSA-N 458.613 3.806 0 40 JHAB COc1ccc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)cc1S(=O)(=O)N(C)C 12886940 OYIYTFXIBCRMGJ-QFIPXVFZSA-N 491.660 3.655 0 40 JHAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12932483 JMIMGUFDHFCDPH-INIZCTEOSA-N 463.912 3.958 0 40 JHAB Cc1noc(C)c1COc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 12975022 MATBAOGOVLRCHK-UHFFFAOYSA-N 462.550 3.703 0 40 JHAB COc1ccc2cc(CN(C)C(=O)CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1 12985677 AVULWKSZMXXGHH-UHFFFAOYSA-N 489.572 3.886 0 40 JHAB Cc1ccccc1OCC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 13070912 CXLCARAPLWOCOJ-UHFFFAOYSA-N 469.891 3.829 0 40 JHAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507817 PPSCLSZBMXNFHY-XMMPIXPASA-N 463.534 3.821 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(=O)N3Cc2ccccc2F)cc1 13564771 MISLTYDUFRKZSH-UHFFFAOYSA-N 469.494 3.511 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2ccc(F)cc2)cc1OC 13648052 OKJNFERZLQHODF-UHFFFAOYSA-N 458.511 3.701 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 14008915 ARJUNEMALNMZPJ-GFCCVEGCSA-N 458.321 3.620 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)c1 14389190 HRORKGDJLWFSQH-UHFFFAOYSA-N 456.568 3.818 0 40 JHAB O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 14731691 GTRVALNYPVILBJ-UHFFFAOYSA-N 467.482 3.643 0 40 JHAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1cccc(Br)c1 15238304 ZDUPLLMOOWKXNW-PXDATVDWSA-N 495.373 3.879 0 40 JHAB CCn1c(SC[C@@H](O)COc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 15243867 LVZKOZRIAMAVSZ-SFHVURJKSA-N 493.626 3.902 0 40 JHAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)[C@@H](C)Oc3ccccc3)co2)s1 16047795 SXSRBAQTHWHVHM-GFCCVEGCSA-N 461.521 3.505 0 40 JHAB CCOc1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)ccc1OC(F)F 18233060 UIMHSCHYTDDNOM-UHFFFAOYSA-N 462.449 3.906 0 40 JHAB COc1ccc(N(CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)C(C)=O)cc1 18246843 JFIHUYSTNZJTQO-TXFWVUOCSA-N 452.510 3.898 0 40 JHAB CCOC(=O)c1cc(CSC[C@@H](O)[C@H](O)CSCc2cc(C(=O)OCC)oc2C)c(C)o1 19626913 UUQUIGQQFNXNJU-QZTJIDSGSA-N 486.608 3.731 0 40 JHAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 19702999 XHCMFPDIAHSYCE-DSPLEEFQSA-N 493.644 3.970 0 40 JHAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)c(C)c1 19856948 DYNQOBLPMKZBTF-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1C 20009004 KWFODRQSBCNWSK-HSZRJFAPSA-N 466.559 3.735 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1C 20017372 DAVMBJKEOTWUAG-AWEZNQCLSA-N 456.486 3.850 0 40 JHAB Cc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)N2CCOCC2)o1 23957263 IVGAAYCONOMCDL-XMMPIXPASA-N 497.617 3.809 0 40 JHAB C[C@@H]1CN(C(C)(C)CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C[C@@H](C)O1 24528234 YHKULGYWUXTGMI-CHWSQXEVSA-N 459.900 3.599 0 40 JHAB O=C(Cn1c(S)nnc1-c1cccs1)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 24564601 BQMCJDCYOAWBGR-QGZVFWFLSA-N 450.593 3.734 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1ccc(Cl)cc1Cl 24782625 QCBYREVIIBYGHL-CQSZACIVSA-N 477.300 3.564 0 40 JHAB O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 25609333 JLKAUTFUMDMJAA-UHFFFAOYSA-N 499.394 3.909 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2csc(COc3ccc(Cl)cc3)n2)CC1 25920766 KGQMQDNJMIZASL-JOCHJYFZSA-N 485.993 3.860 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)CCC(=O)c2ccc(I)cc2)cc1 27223882 OZZDRGRKXKRATR-UHFFFAOYSA-N 450.276 3.595 0 40 JHAB CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31430176 AYIQTEGLGSNULP-ONBPZOJHSA-N 499.560 3.957 0 40 JHAB Cc1ccc(C)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640153 KOESPQQLOABYDT-PKOBYXMFSA-N 464.012 3.670 0 40 JHAB Cc1cc(=O)c(C(=O)N(C)Cc2ccc3c(c2)OCCO3)nn1-c1ccccc1C(F)(F)F 32744566 AKRZOAJQABSZSF-UHFFFAOYSA-N 459.424 3.603 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)N2CCOCC2)cc1 32820469 DSZVUVDRJGUKJA-RRPNLBNLSA-N 486.568 3.953 0 40 JHAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@H](O)COc2cc(Cl)ccc2Cl)C1=O 32855889 CUVAMUGIEOYQOV-NYHFZMIOSA-N 465.333 3.525 0 40 JHAB COCCOCC(=O)Nc1cccc(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)c1C 32915954 IGKQNJQUFQFXBZ-UHFFFAOYSA-N 483.594 3.525 0 40 JHAB CCN(C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)[C@H]1CCS(=O)(=O)C1 32957625 HIJLKQGBPAXXHN-AWEZNQCLSA-N 478.086 3.612 0 40 JHAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4C)c3N)c(C)o2)c(OC)c1 33291847 RYSRXGFMSGKVQD-UHFFFAOYSA-N 462.510 3.758 0 40 JHAB Cc1cc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C 33937249 SNAPQADSODYHIU-GIFXNVAJSA-N 494.640 3.689 0 40 JHAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2cc(Br)ccc21 39556723 IPBRAMVSYOPGOR-VAODSVERSA-N 489.439 3.834 0 40 JHAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(C)c3NC(C)=O)c(O)n2)cc1 44803232 BEQIQWRTRGLCNW-ZDUSSCGKSA-N 453.524 3.639 0 40 JHAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCc5ccccn5)C4)nc23)c1 49421348 WBMMHXQVNDARDS-KRWDZBQOSA-N 475.574 3.588 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c1 57473133 NAJLLMSNDIQRGF-UHFFFAOYSA-N 461.905 3.706 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NC(C)(C)C)c1ccccc1 59490167 XANUVUQUSRSTIH-UHFFFAOYSA-N 455.374 3.568 0 40 JHAB COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2c2cccc(OC)c2)ccc1Br 65549504 RFCYMDRYYCEQNU-GOSISDBHSA-N 454.342 3.770 0 40 JHAB COc1cccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c1 67318471 PMNAZHJOKXJXQU-UHFFFAOYSA-N 453.458 3.761 0 40 JHAB Cc1c(C(=O)Nc2ccc(F)cc2F)nnn1CC(=O)Nc1ccc(Br)cc1F 67323283 ZHAUKHNCFZXADY-UHFFFAOYSA-N 468.233 3.657 0 40 JHAB COCc1cc(C)nc2sc(-c3nc(Cc4cc(OC)c5c(c4OC)OCO5)no3)c(N)c12 78549371 XNPGOFCCFNUGMW-UHFFFAOYSA-N 470.507 3.720 0 40 JHAB CCOC(=O)[C@H]1S[C@]2(C(F)(F)C(F)F)C[C@]1(O)c1c(c(OC)c3occc3c1OC)O2 100151106 HSTSJRSSHFKGQN-JLSDUUJJSA-N 466.405 3.695 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccccc4Cl)[C@H]23)cc1 100204850 YYTNGXMDWTUKSB-YMLZRJAISA-N 464.905 3.691 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)cc1 101488629 UXJQETXIYSETOF-HLAWJBBLSA-N 469.969 3.938 0 40 JHAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1 118918147 ANNNOIZFDGPVNC-GEBQEAJPSA-N 474.594 3.717 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223012164 ILPRZGUBNGLENS-LJQANCHMSA-N 494.057 3.748 0 40 JHAB CCCc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224048643 VKIDNRZLLOWFOV-MRXNPFEDSA-N 469.003 3.651 0 40 JHAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 224087822 XJKDQLYTJKTHDM-NRFANRHFSA-N 499.677 3.534 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224529769 SSXPJUMUJCWGJX-QFIPXVFZSA-N 494.057 3.686 0 40 JHAB CCCOc1ccccc1CCCNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224676270 XSHFOFIULMAPHT-INIZCTEOSA-N 454.539 3.657 0 40 JHAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(F)cc1)S(C)(=O)=O 224677611 YZBOUPMEQXZQFX-QHCPKHFHSA-N 461.603 3.673 0 40 JHAB COc1ccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)n2)cc1 225056802 YAFAJZGHSLRJAB-ZHZULCJRSA-N 460.515 3.894 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)ccc21 225153564 JCINVYKYWLLFFY-UHFFFAOYSA-N 465.572 3.968 0 40 JHAB Cc1noc(-c2ccccc2Cl)c1C(=O)Oc1cc(N)n(S(=O)(=O)c2cccc(F)c2)n1 226817849 PKKAJLDUAWLACQ-UHFFFAOYSA-N 476.873 3.677 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC[C@@H](C(=O)OCC)C2)sc2c1CC[C@@H](C)C2 245237709 SBDAJXJFPZMLAY-OWCLPIDISA-N 450.601 3.652 0 40 JHAB CO[C@@H]1c2c3c(c4c(c2O[C@H]1C(C)(C)O)C(=O)[C@@](OC)(c1ccc(O)cc1O)O4)C=CC(C)(C)O3 252516067 PVZCTJQJXXAELT-WHSBFGAESA-N 484.501 3.576 0 40 JHAB biogenic,in-vitro CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(c4ccc(OC)cc4)CCCCC3)CC2)n1 257214442 CMADJCHEYRDFJY-UHFFFAOYSA-N 464.610 3.935 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260871264 AYFPCVMPPSJDKU-GCJKJVERSA-N 494.057 3.828 0 40 JHAB COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3Cl)n(NC(=O)C(=O)NC(C)C)c12 408606515 MFQAVJSHKBGSFA-UHFFFAOYSA-N 463.321 3.804 0 40 JHAB CC(C)c1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 408623602 YFIQOAIEEDFRDF-UHFFFAOYSA-N 483.556 3.944 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408656034 FEMDBKLMCRANSM-QUZZAMIASA-N 462.502 3.582 0 40 JHAB Cc1ccccc1N1C[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 408664118 NPUPVJATDBMLQR-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)CC1=O 408672607 VOPAIMQSSWHEPO-HGFMEPNGSA-N 472.541 3.964 0 40 JHAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2CC)cc1 409174127 SEEVGXAXGUSYHB-KRWDZBQOSA-N 497.621 3.684 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1C 409382380 LDRWMISFLFQYFT-UHFFFAOYSA-N 497.592 3.971 0 40 JHAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cc(Cl)cc(Cl)c1 409392996 UUSRYLIRAGMOJS-UHFFFAOYSA-N 491.404 3.911 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCO[C@@H](c2cccc(Nc3ncc(C)s3)n2)C1 643550693 MTEZJTVMFFCDFX-QGZVFWFLSA-N 464.544 3.500 0 40 JHAB Cc1noc(C)c1CC(=O)N1C[C@H]2OCCCCCCCCN(C)C(=O)c3ccccc3O[C@@H]2C1 643582288 QONZYIFYEQPPCX-JWQCQUIFSA-N 483.609 3.935 0 40 JHAB CC(C)c1nc2ccccc2n1CCCC(=O)NC[C@@]1(O)CCCN(c2ccc(F)cn2)C1 2037880226 VBXNJNURKGHWHT-VWLOTQADSA-N 453.562 3.622 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c(C)c1 902328 HHDGTWOKSNVNDV-UHFFFAOYSA-N 472.592 3.869 0 40 JHAB COc1ccc([C@H]2CC(=O)c3cnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nc3C2)cc1 2099051 DJXGVCNEYXFQNF-OAHLLOKOSA-N 463.490 3.676 0 40 JHAB biogenic COc1ccc(C(=O)N2[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N[C@@H]3CCCC[C@@H]32)cc1 2223951 XZNBNNZMGAOAHN-HKBOAZHASA-N 455.942 3.629 0 40 JHAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 3272237 KEQHZYIBDVOHIS-UHFFFAOYSA-N 495.495 3.602 0 40 JHAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NCC(F)(F)F 3449662 LCZUPHQJBXXGPR-ZHACJKMWSA-N 497.429 3.881 0 40 JHAB COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2ccccc2c1=O 6904699 SMJFUUWHUMZKDL-UHFFFAOYSA-N 468.535 3.793 0 40 JHAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3nc(-c4ccc(C)cc4)cs3)C2)cc1 8715698 VBBRQMVICQPYIN-GOSISDBHSA-N 450.516 3.906 0 40 JHAB O=C(CSc1ncccc1C(=O)NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2 8881961 PDMUOVQLSMAOFJ-UHFFFAOYSA-N 474.542 3.995 0 40 JHAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9236754 HOKGUDIMWXNSRH-SJORKVTESA-N 478.347 3.895 0 40 JHAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1)c1ccccn1 9368515 CDFUWTNGEJTVQP-MRXNPFEDSA-N 453.520 3.535 0 40 JHAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3)C2)cc1 9380800 LEAIGUBAPAFBHV-JOCHJYFZSA-N 455.561 3.598 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1 9428435 JRTVPIXLUBAKRP-UHFFFAOYSA-N 480.565 3.513 0 40 JHAB Cc1ccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)s1 9438599 FYNHJSRBAFTOKL-SFHVURJKSA-N 485.949 3.954 0 40 JHAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(I)c2)cc(OC)c1OC 9452864 DJOCFSZPVYQSGN-BQYQJAHWSA-N 497.285 3.512 0 40 JHAB COc1ccccc1OCC(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1 9569351 SVNBSEOITITVGZ-NRFANRHFSA-N 463.552 3.914 0 40 JHAB Cc1nn(CC(=O)N[C@H](C)c2cccc3ccccc23)c(C)c1S(=O)(=O)N1CCCCC1 9691108 UWCRLGOBMABIIL-QGZVFWFLSA-N 454.596 3.705 0 40 JHAB CC[C@H](C)N(C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)[C@H]1CCS(=O)(=O)C1 9703769 MPVCTDZHNQCXPV-LPHOPBHVSA-N 456.004 3.509 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1)c1ccc(F)c(C(F)(F)F)c1 9740357 CQKCVKKTUBAIQB-SFHVURJKSA-N 477.457 3.931 0 40 JHAB COc1ccc(Cn2c(SCC(=O)Nc3ccccc3OC)nc3ncccc3c2=O)cc1 9830352 MTWYVNXOIAEJDH-UHFFFAOYSA-N 462.531 3.588 0 40 JHAB CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(c4ccccc4F)CC3)nnc12 9831587 YIJKQKYBVXHPKU-UHFFFAOYSA-N 490.583 3.511 0 40 JHAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1 9856830 WCRZYZVVXIDZHM-UHFFFAOYSA-N 450.491 3.921 0 40 JHAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)c1 10300044 JOBYZVNGJLUXIX-UHFFFAOYSA-N 484.530 3.575 0 40 JHAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCCc1ccc(Br)s1 10502437 LOMKXNZAMFMUHS-UHFFFAOYSA-N 451.367 3.531 0 40 JHAB COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)c1 12478163 QWMARFBBBHHPQT-JOCHJYFZSA-N 492.536 3.532 0 40 JHAB CN(CCCNC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1 12539155 PANPKPXCJIXXHT-IBGZPJMESA-N 471.652 3.920 0 40 JHAB O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12541743 XQEBWGVUWAVPAK-UHFFFAOYSA-N 490.541 3.626 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)CC2)c(C)c1 12760745 LJNRAIVELHWOAC-QHCPKHFHSA-N 498.624 3.791 0 40 JHAB CC(C)[C@H](CNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12)N1CCOCC1 12943230 DYZNQKDWRRTCPA-QFIPXVFZSA-N 481.666 3.959 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN1CCC[C@@H](C(=O)Nc2ccccc2)C1 12979005 WTHRSTGCNDHWMD-MRXNPFEDSA-N 477.346 3.889 0 40 JHAB CC(=O)c1cccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(C)cc2)c1 13011937 XKGPOESZRJTPFT-QHCPKHFHSA-N 477.542 3.742 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4ccccc4c3)CC2)cc1OC 13023526 DIADDZWZJYOXCW-UHFFFAOYSA-N 482.602 3.916 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13395278 SPKQGPARKHEPRZ-KRWDZBQOSA-N 453.549 3.667 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500110 YBEKBTZDJBSDDE-NRFANRHFSA-N 466.586 3.672 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(F)c(Cl)c2)cc1 13501308 DLSLTHKXNCPLTJ-UHFFFAOYSA-N 498.942 3.951 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13508341 WCMFVIYRPXFLLQ-AREMUKBSSA-N 489.576 3.993 0 40 JHAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCC(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686552 HBIOWPBYCHZDJO-JOCHJYFZSA-N 459.612 3.873 0 40 JHAB COc1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c(OC)cc1Cl 13941640 HEKUXGKTQNIOJV-UHFFFAOYSA-N 468.959 3.793 0 40 JHAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2Br)o1 14138679 OFASKEDQRSURKG-ZDUSSCGKSA-N 476.352 3.890 0 40 JHAB CCN(CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)Cc1nc2ccccc2c(=O)[nH]1 15447687 XLLSVNXQIQWEQQ-QHCPKHFHSA-N 450.539 3.851 0 40 JHAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C1 17245477 ZSMIUNMOWFLPTR-CQSZACIVSA-N 461.609 3.971 0 40 JHAB COc1ccc([C@@H]([C@H](C(=O)c2ccc(C(C)C)cc2)N2CCOCC2)N2CCOCC2)cc1 19365965 ALRDOVIOJICJND-IZZNHLLZSA-N 452.595 3.776 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCc2ccccc2C1)OCCO3 19375343 OOZXAGAXBIFRPA-SANMLTNESA-N 498.587 3.939 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccccc1Br 19935284 AUEYRQHHDKITSY-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N[C@H](C)c1ccc(Br)cc1 20015676 SBJNLIAKHPEJQL-GFCCVEGCSA-N 475.792 3.609 0 40 JHAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20020745 OMIIRVBEPYSKNK-GOSISDBHSA-N 466.559 3.703 0 40 JHAB COCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1 20869217 UPULRCHONXUOEC-UHFFFAOYSA-N 472.997 3.520 0 40 JHAB COc1ccc(OC)c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 22273743 MOWADODWYGLAKV-UHFFFAOYSA-N 456.520 3.901 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)c1ccc2c(c1)CCC2 22385640 LIMHDHAXUWDHTQ-LJQANCHMSA-N 477.630 3.971 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(F)cc1 22539660 WZMOPPKDPCZOGN-PGRDOPGGSA-N 470.566 3.910 0 40 JHAB Cc1cc(=O)c(C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)nn1-c1ccc(Cl)cc1 22613100 GJJBBOVLNMLZIZ-MRXNPFEDSA-N 451.910 3.719 0 40 JHAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1cccc2ccccc12 22788993 IKNUENBPSWOUTL-IBGZPJMESA-N 464.997 3.927 0 40 JHAB COc1ccccc1CN1CCN([C@H](c2ccccc2)c2nnnn2Cc2cccs2)CC1 22929751 VDHLFQSPSDJWFO-XMMPIXPASA-N 460.607 3.699 0 40 JHAB C[C@H](OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C(=O)N[C@H](C)c1ccc(F)cc1 23879352 QILMXEUTYWLJKJ-CVEARBPZSA-N 459.495 3.815 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24544303 OYTAIFOBHNYJID-UHFFFAOYSA-N 453.589 3.723 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1 28207757 HKLXPNJTFOSPAS-UHFFFAOYSA-N 458.624 3.886 0 40 JHAB CCOC(=O)c1sc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)nc1C 29002862 BBMNWWQUWIVLMZ-UHFFFAOYSA-N 450.582 3.970 0 40 JHAB COc1ccc([C@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2nccn2C)cc1 29133193 GSBNUFLXIGAMPN-QHCPKHFHSA-N 476.558 3.749 0 40 JHAB COC(=O)c1cc(-c2csc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)n2)c[nH]1 30985825 LIIYYWRNMOSKMF-KRWDZBQOSA-N 462.478 3.596 0 40 JHAB O=C(CCn1nc(O)c2ccccc2c1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 32738252 DIHSPJIFLCHZAF-UAIWCEPOSA-N 451.526 3.906 0 40 JHAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 32910979 DHRFVTRHPAKEQD-SGCYSOCQSA-N 488.540 3.848 0 40 JHAB CCCCc1nc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cs1 39560643 ODWHAUMZAGQNDQ-UHFFFAOYSA-N 464.476 3.816 0 40 JHAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCN(Cc3cc(C)on3)CC2)cc1OC 40039992 XOMIDGVMUKFCMI-UHFFFAOYSA-N 487.560 3.811 0 40 JHAB CN(c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)S(=O)(=O)c1cccs1 44901493 XMUDGEWSYIWJOI-UHFFFAOYSA-N 452.561 3.689 0 40 JHAB CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 44963772 DMKSVUSAATWOCU-ICKPYGHWSA-N 466.958 3.917 0 40 JHAB biogenic O=S(=O)(c1c(Br)cc(F)cc1Br)N(C[C@H]1CCOC1)C1CC1 58181241 MVESXTNIELLNDX-SECBINFHSA-N 457.159 3.540 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4ccnc4)c(F)c3)c2)C1 59422026 MUPJVYUSBJLOCB-IRXDYDNUSA-N 456.543 3.930 0 40 JHAB COc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64985982 BABCWJYYWPVHAA-HSZRJFAPSA-N 452.532 3.907 0 40 JHAB O=C(NCc1cccc(Cn2cccn2)c1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 69926219 UBCFHQHTVSNRGY-UHFFFAOYSA-N 464.522 3.801 0 40 JHAB CC(C)ON1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104085377 ZNFJTRHVTMNMAF-BKGDFAMVSA-N 496.001 3.787 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2)cc1 223214630 YQAXURKFIUXUQC-UHFFFAOYSA-N 478.621 3.881 0 40 JHAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)CC(C)(C)O2 223580244 WETPILAVXRKVDF-GOSISDBHSA-N 450.582 3.956 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(OC)cc1 223732330 OINZIVWXZUBJPI-PKTZIBPZSA-N 450.564 3.807 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br 224038008 NXBTYQGEGXUREO-INIZCTEOSA-N 477.399 3.952 0 40 JHAB COc1cccc(OCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c1 224081222 WUDUXXIKOPCCHT-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB O=C(NCCOc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224107358 KGNHZMNWKUXZCY-UHFFFAOYSA-N 454.951 3.853 0 40 JHAB COc1ccc(-c2nnc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3Cl)s2)cc1 224327879 KQMZRCUCWIPYAC-UHFFFAOYSA-N 452.945 3.515 0 40 JHAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1 224368689 ASQIOWFWFSCWFC-QGZVFWFLSA-N 479.440 3.911 0 40 JHAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1 224759277 OAMJJBUMKSTHLW-UHFFFAOYSA-N 463.603 3.794 0 40 JHAB COC(=O)c1cc(NC(=O)CCc2ncc(-c3ccc(OC)cc3OC)o2)cc(C(=O)OC)c1 224872778 JDRFCOAKDYLJOE-UHFFFAOYSA-N 468.462 3.503 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 224898186 DCMUTSFWUKMNMJ-UHFFFAOYSA-N 463.358 3.874 0 40 JHAB Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCN(C)CC1 224980255 YHJJCDPYIFEEND-UHFFFAOYSA-N 463.603 3.779 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224992601 LOLOVFLJXYRNNS-IAGOWNOFSA-N 498.020 3.577 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3cc(C)ccc3C)S(C)(=O)=O)ccc21 225098432 BYVKFOFIELKLOK-UHFFFAOYSA-N 461.609 3.885 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(Cl)cc3Cl)s2)cc1 225301349 FWAJCINQMDRUHV-UHFFFAOYSA-N 457.364 3.884 0 40 JHAB O=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2ccc3ccccc3c21 225824632 HFNBTKNOBSBKBJ-UHFFFAOYSA-N 465.527 3.800 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 226403176 ROLIEAZDNUADHE-DHCLMLCHSA-N 482.536 3.511 0 40 JHAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc(-c5cn(C)nc5C)no4)C3)o2)c1 257214160 CKVMQGTYQYHBIZ-GOSISDBHSA-N 461.522 3.991 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C2(Cc3ccc(F)cc3)CCOCC2)CCN1C(C)=O 257226111 FJEOEUDPGUUIPJ-QHCPKHFHSA-N 454.542 3.606 0 40 JHAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C)[C@@H](c4ccc(OC(C)C)cc4)C3)ccc21 257265252 LXWVNASVZUQBJF-HSZRJFAPSA-N 466.582 3.719 0 40 JHAB COc1cccc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3ccc(-n4cccn4)nc3)CC2)c1 257284782 PEGQHJZUYRKHBK-DEOSSOPVSA-N 473.577 3.823 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc(C(=O)OC)c1 408622137 MQBAMASQLLCIJB-UHFFFAOYSA-N 482.514 3.621 0 40 JHAB O=C(COC(=O)CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1 408653191 DHZPBMJWPQWERY-UHFFFAOYSA-N 473.323 3.787 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1 408658939 VHBZQNXKZQNYPI-GOSISDBHSA-N 477.469 3.677 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(OC)c3)cc2)cc1 408681773 SQKSUHWADQOHJU-UHFFFAOYSA-N 480.539 3.835 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c4ccccc34)c2=O)=N1 409038811 POSDPBDFGLPQMP-QKSFETHESA-N 484.577 3.960 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)cc1 409061644 YXILEZUITDJLDZ-UIOOFZCWSA-O 473.572 3.996 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409106400 NBPDLBMYMBYWBP-YMFQVDJJSA-N 469.994 3.658 0 40 JHAB COc1cc([C@@H]2CC(=O)Oc3cc(C)n(C)c(=O)c32)ccc1OCCc1ccc2c(c1)CCO2 524731175 MMVCNRBDMVSSCL-FQEVSTJZSA-N 461.514 3.700 0 40 JHAB biogenic C[C@@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 604383316 VOYKCKSQHJQBOH-QNWVGRARSA-N 474.579 3.573 0 40 JHAB biogenic,in-vitro O=C1NCC2(CCCCCCOc3ccccc31)CCN(C(=O)CN1CCCCCC1=O)CC2 643558472 NRMUMIFVLREVJZ-UHFFFAOYSA-N 469.626 3.771 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2cccc(O)c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089497 INRWUPKHULNNAY-KRWDZBQOSA-N 455.463 3.546 0 40 JHAB CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2135897 WHWMBRCCLUDFRJ-FQEVSTJZSA-N 498.919 3.777 0 40 JHAB biogenic CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3OC)n2C)sc(C(C)=O)c1C 2656493 AUTQBAMGPDPPCS-UHFFFAOYSA-N 488.591 3.971 0 40 JHAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccc3c(c2)OCO3)cc1 2688425 HWFWJCKBHUYOMX-LCUIJRPUSA-N 477.498 3.516 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c1 2723483 HCTQWTFCSUXNRN-UHFFFAOYSA-N 490.541 3.745 0 40 JHAB O=C(Nc1ccccc1I)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3216812 PXJIUAGTWUEQBJ-UHFFFAOYSA-N 489.290 3.921 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1c(Cl)cccc1C(F)(F)F 3365205 HRGREFPKINHUGS-LJQANCHMSA-N 453.804 3.527 0 40 JHAB COC(=O)[C@@H](Cc1ccc(O)cc1)N/C=C1/C(=O)N(c2ccc(C)c(C)c2)C(=O)c2ccccc21 3419018 ZBBLYXBSVWIHJE-NPWCAHBGSA-N 470.525 3.911 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)CC1 4121725 OZMGSGUPHSXVQJ-UHFFFAOYSA-N 475.412 3.635 0 40 JHAB COc1ccc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc1 5956755 ODMPWZTVXJOXSM-YSTXUQMKSA-N 482.558 3.702 0 40 JHAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501051 PHTUAKBPDUJSLD-IBGZPJMESA-N 470.599 3.559 0 40 JHAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccccc1 8383434 ABQRSHJMSVPZOF-JCMHNJIXSA-N 478.551 3.623 0 40 JHAB COc1ccc(C[C@H](NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c2ccc(OC)cc2)cc1 8772365 VWPLAIMQZDESNO-CAASOKRLSA-N 479.577 3.605 0 40 JHAB COc1ccc([C@H](CC(=O)OCC(=O)c2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 8869973 LKZGQPBNNSPGKH-NRFANRHFSA-N 483.542 3.540 0 40 JHAB CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2cc(S(N)(=O)=O)ccc21 8901921 BVVXEEQAPKHPNO-CYBMUJFWSA-N 487.632 3.946 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9390342 GMVWGHGSXGYVHP-IBGZPJMESA-N 476.982 3.919 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)cc1 9442557 FKPDEAYIBHZGPZ-UHFFFAOYSA-N 497.548 3.992 0 40 JHAB CC1CCC2(CC1)NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 9738653 IGDHHPNBZLPUNR-UHFFFAOYSA-N 469.563 3.553 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1F 9742486 JKFSQVREABNDEV-LJQANCHMSA-N 473.544 3.528 0 40 JHAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NN4C(=O)NC5(CCCCC5)C4=O)sc32)cc1 9789130 HYKHNYPWJQUZEC-UHFFFAOYSA-N 451.552 3.662 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1 9883600 PBAOTMMUDJKMFB-DHLKQENFSA-N 472.497 3.756 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2n1CC(C)C 10021595 GJTUGWSHRNCRAO-UHFFFAOYSA-N 460.625 3.982 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc2C)cc1 10314210 FSEUOJIVFYODCU-UHFFFAOYSA-N 487.603 3.752 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N1CCN(c2ccccn2)CC1 11152440 GNRONCQUSHGWGO-UHFFFAOYSA-N 452.584 3.879 0 40 JHAB COc1ccc(NC(=O)NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)cc1 11379848 SJNKEPQXDYIEKC-BUHFOSPRSA-N 476.533 3.770 0 40 JHAB CCOC(=O)c1c(NC(=O)c2nn(-c3ccc(OC)cc3)ccc2=O)sc2c1CCCC2 11915665 CTOGPJCLLLTOQL-UHFFFAOYSA-N 453.520 3.610 0 40 JHAB Cc1ccc(-n2c(S[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)nnc2N2CCOCC2)cc1 12536725 UVPLHEPIXWGBLR-RBUKOAKNSA-N 463.607 3.871 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1 12642479 CFSKAXDAIYNDNP-IRPSRAIASA-N 494.551 3.766 0 40 JHAB CC(C)CCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12755056 CSTZSZNPQBXHCK-SFHVURJKSA-N 452.617 3.580 0 40 JHAB O=C1COc2ccc(S(=O)(=O)NCc3ccc(-c4ccc(Br)cc4)o3)cc2N1 12761003 BJFOYAHTTZNSAG-UHFFFAOYSA-N 463.309 3.519 0 40 JHAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1 12762277 IRWNKDWUXMPSHS-FQEVSTJZSA-N 482.474 3.982 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 12763147 ZPEJZKYELXQAEA-ABVOBTCJSA-N 488.650 3.738 0 40 JHAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CC1)Nc1cccc(F)c1 12861739 ZZIZWIUEXUJPHX-UHFFFAOYSA-N 470.932 3.850 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1csc(-c2ccc(Cl)cc2)n1 13006337 RUQBOZFZCWGGJT-UHFFFAOYSA-N 454.939 3.989 0 40 JHAB O=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13068294 ZDDZIXOMNMXGNG-UHFFFAOYSA-N 469.632 3.641 0 40 JHAB Cc1cccc(N2CCN(CN3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)CC2)c1C 13097790 MZVZGWWCCDUXFG-HSZRJFAPSA-N 471.399 3.613 0 40 JHAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1cccs1 13508677 COBCGECVGTVEAO-DEOSSOPVSA-N 477.590 3.592 0 40 JHAB C[C@H]1CN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc3c(c2)OCO3)C[C@@H](C)O1 13593584 HLQPRCCQLGLFIM-OKILXGFUSA-N 470.909 3.890 0 40 JHAB O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccco1)Nc1cc(Cl)cc(Cl)c1 13640024 SNURYBCUOFNALB-YESZJQIVSA-N 450.322 3.867 0 40 JHAB CCCN1C(=O)/C(=c2\sc3nc(-c4ccccc4C)nn3c2=O)c2cc(Br)ccc21 13748233 UZALMKAAHDJEAU-ZCXUNETKSA-N 481.375 3.563 0 40 JHAB C[C@@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C12CC3CC(CC(C3)C1)C2 19077147 RGMUHFPTBZCDSR-IHDYFISCSA-N 488.679 3.956 0 40 JHAB O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1 19077291 YXYBFVCZUHSSIM-UHFFFAOYSA-N 492.051 3.975 0 40 JHAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC 20121225 VSXWMIVGZGWKES-JOCHJYFZSA-N 493.637 3.967 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1Cl 20448184 GVYDHFZCGCAAMX-UHFFFAOYSA-N 480.995 3.861 0 40 JHAB CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F 20456048 IBLCKRKHUKNVRR-UHFFFAOYSA-N 455.555 3.668 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(C)c4)ccc32)cc1 21756120 NVLFOLXTIFTPRL-UHFFFAOYSA-N 472.588 3.946 0 40 JHAB CCn1ncc2c(C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)cc(-c3cccs3)nc21 22322012 JPQAFABAGYLELO-UHFFFAOYSA-N 450.549 3.750 0 40 JHAB COc1ccc(C2=NN(C(=O)CNc3ccccc3C(=O)NC3CC3)[C@H](c3ccco3)C2)cc1 22799728 QZSHSXKRWDJEDZ-QHCPKHFHSA-N 458.518 3.970 0 40 JHAB O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCCc1ccccc1 23139661 XIXAMIDRFPOAMG-UHFFFAOYSA-N 470.982 3.660 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccc(OC(F)F)cc1 24984543 HUSQJLLTWQKGBS-UHFFFAOYSA-N 453.511 3.822 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2cccs2)cc1 27017622 QJANHMFOOBVYRI-IBGZPJMESA-N 463.515 3.921 0 40 JHAB C[C@@H](C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 30852827 WWQOJIIDOTZXHV-AWEZNQCLSA-N 467.378 3.650 0 40 JHAB CNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1 32748246 OMWNBKMRXTZLQF-UHFFFAOYSA-N 466.588 3.781 0 40 JHAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 33028440 SWTHDSNCRDUPTK-RPWUZVMVSA-N 452.986 3.822 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 35104945 OIIIMYFIWOAPEJ-UHFFFAOYSA-N 468.575 3.851 0 40 JHAB CC(C)c1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCOCC2)cc1 35671576 FZLKNMPZSXWTBV-QGZVFWFLSA-N 470.620 3.699 0 40 JHAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)COc4cccc(C)c4C)c3C)cc(=O)n2o1 41089646 UUDSVJYXMKFCHT-UHFFFAOYSA-N 475.501 3.896 0 40 JHAB CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)c1 46027343 OJBILDUDYVUXFI-UHFFFAOYSA-N 451.548 3.638 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3ccccc32)c(Br)c1 57526192 XFQKSUFROQRTQS-UHFFFAOYSA-N 458.356 3.919 0 40 JHAB COc1ccccc1CN1CCC(NC(=O)c2ccccc2SCC(=O)N2CCCC2)CC1 59921227 AVXMPQKUHLFJJT-UHFFFAOYSA-N 467.635 3.804 0 40 JHAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@]21O 61996984 ZIXDIMQUKHSJHV-MPHOMUCDSA-N 477.045 3.740 0 40 JHAB biogenic COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)sc1Cc1ccccc1 95479414 VGWMDGTUFMCUJN-QGZVFWFLSA-N 478.530 3.639 0 40 JHAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)cc1 95483657 BBCDVTQRQLUUFI-LIONHTAISA-N 465.509 3.849 0 40 JHAB aggregator Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1C 100664141 WYWSVRPYAIQZIA-IRXCLELFSA-N 455.510 3.901 0 40 JHAB Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C 100664198 RJEANBDHEYEOHB-WYEGYXHCSA-N 455.510 3.901 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccccc2)N2N=Cc4ccccc4[C@@H]32)cc1 101342830 DPOATQXCXXGBFZ-KIHHCIJBSA-N 450.498 3.512 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 137477436 WCSIYYJKBXKJAV-INIZCTEOSA-N 489.366 3.999 0 40 JHAB COc1ccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 223086941 PFUBIXVWCRTCFU-GOSISDBHSA-N 456.583 3.977 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224126657 HOPWXBUZJCVVHH-VWLOTQADSA-N 499.677 3.936 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1 224240513 ITUGWAIKVHUQMC-ZHZULCJRSA-N 482.558 3.870 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 224731924 NRQAPRZNVUCTJG-LJQANCHMSA-N 492.985 3.602 0 40 JHAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224845269 NSEMICATJBQFML-VWLOTQADSA-N 487.666 3.932 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225099498 VXTUDVBXHJLFCT-QFIPXVFZSA-N 491.629 3.706 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)ccc21 225105978 BBSUEDDVNYTYBN-UHFFFAOYSA-N 494.038 3.917 0 40 JHAB C[C@H]1Cc2ccccc2N1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225373498 FDXNETHSBUHITN-AWEZNQCLSA-N 492.026 3.563 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225470511 ZMCWAYSVLINREM-UHFFFAOYSA-N 469.607 3.742 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225502493 GFDNMRVVAWUZKL-XUZZJYLKSA-N 487.666 3.792 0 40 JHAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCc1nc2cc(Cl)ccc2n1C 257321543 WCCKDYDFWFKHKQ-AREMUKBSSA-N 493.011 3.592 0 40 JHAB COc1cc(C(=O)N2CCOC[C@H](Cc3ccc4nccn4c3)C2)ccc1OCc1ccccn1 257343740 ZUFHLJXMZGLQCF-OAQYLSRUSA-N 472.545 3.648 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 260759514 BJGVPIRXAKFSFW-GAJHUEQPSA-N 452.532 3.529 0 40 JHAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260785257 LUFDFOFTKSNKHD-LJQANCHMSA-N 491.629 3.541 0 40 JHAB 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)cc1 408645206 HTFHKMYCVXCXGZ-HNVLXTKVSA-N 474.944 3.942 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)cc1 409081127 GHCYOOCRKUZBEJ-QXHVWWCLSA-N 481.577 3.883 0 40 JHAB CN(C)C(=O)c1ccc2c(c1)CCCCCN(Cc1ccccc1Cl)CC[C@H](O)[C@H](O)CO2 1615124450 XDKWUZRJBZDVEQ-BJKOFHAPSA-N 475.029 3.761 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OC(=O)c3ccccc3)cc2)n2nnnc2N1 703588 AHXVVMAGCKYYOW-QFIPXVFZSA-N 452.474 3.820 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCc3ccccc3)cc2c1 879462 WVSPCKIMELPGIS-JOCHJYFZSA-N 451.592 3.983 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)cc2c1 924138 JGTLFRWHCNLWPT-UHFFFAOYSA-N 470.683 3.822 0 40 JHAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339244 PHBSNXKMNYPVQE-SANMLTNESA-N 499.527 3.712 0 40 JHAB O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1 1367796 ROSITZLZSXXDAL-QFIPXVFZSA-N 470.616 3.733 0 40 JHAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C(C)C)cc1 2147580 JJSJJLMOXHITNQ-CBQOVEMMSA-N 482.650 3.861 0 40 JHAB biogenic COc1cc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccncc2)cc(OC)c1OC 8606657 CPDCUYIZYMTJFK-XMMPIXPASA-N 472.501 3.949 0 40 JHAB CCOC(=O)[C@H]1[C@H](c2cn(Cc3ccccc3)c3ccccc23)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 8694311 LTAHXIJYWLUUQV-JHXDXHAQSA-N 477.557 3.856 0 40 JHAB C=C(c1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)n1ccnc1 8725336 KBMPFHIDNIYCDE-UHFFFAOYSA-N 480.590 3.903 0 40 JHAB Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1 8744883 XDJVCYSPOQAQPZ-OAQYLSRUSA-N 470.591 3.918 0 40 JHAB COc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1 8746378 QDVGWEBRROPKPR-HNNXBMFYSA-N 474.608 3.865 0 40 JHAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 8751248 ACEMSKBXARLRHT-JOCHJYFZSA-N 467.323 3.955 0 40 JHAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(I)cc2)o1 9200363 QKNJULMGVKHYQH-UHFFFAOYSA-N 495.298 3.859 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2-c2ccccc2)cc1 9261054 KPKOXEJTJIYBPQ-PGRDOPGGSA-N 493.633 3.993 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c1 9441572 HAQVJYWXUZPFBA-UHFFFAOYSA-N 491.541 3.600 0 40 JHAB Cc1csc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1 9451612 DYFOTPFDNGIGDA-UHFFFAOYSA-N 457.577 3.921 0 40 JHAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9464333 VKILCWCASBCYPW-KRWDZBQOSA-N 488.635 3.505 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1 9569427 LDZSNXPRQYFMNE-UHFFFAOYSA-N 452.532 3.854 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)cc2)cc1 9637168 JDSDBSYMBZBYMB-WGDIFIGCSA-N 478.549 3.777 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccc(O)cc3)cc2)cc1 9640037 GDIUWWSAVYKJPL-UHFFFAOYSA-N 490.545 3.750 0 40 JHAB CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2N)cc1 9669401 PWTSZQGAGRDFFQ-UHFFFAOYSA-N 452.584 3.779 0 40 JHAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9723303 JINKBBRNZOFSLW-LJQANCHMSA-N 486.619 3.578 0 40 JHAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9885105 LZCLQRZXHPAQQE-XMSQKQJNSA-N 484.647 3.881 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)O[C@H](C)C(=O)NC1CCCCCC1 11766678 GADMDJSMXRLFEM-BEFAXECRSA-N 467.404 3.974 0 40 JHAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Br)o2)n1 12007907 MJLXNGVIPGUJRC-UHFFFAOYSA-N 458.272 3.947 0 40 JHAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1-c1ccc(F)cc1)N(C)C 12558478 LAVVQIPSINPCCS-HNNXBMFYSA-N 471.558 3.921 0 40 JHAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)C(=O)Nc2ccc(C)cc2)cc1 12641784 DHAFLJSYPSXVSS-RPBOFIJWSA-N 493.604 3.750 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 12703330 MAHTUNWFCBJJRO-DEOSSOPVSA-N 488.548 3.663 0 40 JHAB Cc1ccc(CCC2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12886660 WUZQKDPENOXSKR-UHFFFAOYSA-N 457.592 3.801 0 40 JHAB O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)Nc1cc2c(cc1Br)OCCO2 12888465 CDLGZSSGHOHRTE-MRXNPFEDSA-N 492.322 3.574 0 40 JHAB COc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCCCCC1 12899913 OVJMJUZIXSJBJC-UHFFFAOYSA-N 482.606 3.718 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12916028 KMHMJQJHUXETBI-UHFFFAOYSA-N 476.346 3.504 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1 13024464 UYDHNGCGGBJJEE-VWLOTQADSA-N 495.624 3.741 0 40 JHAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1ccccc1C(=O)NC1CC1 13117467 HXBSBEGHFLAPCX-UHFFFAOYSA-N 457.556 3.912 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)N1CCC[C@@H](c2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1 13566085 IUFBQKGDWWAOTI-OAHLLOKOSA-N 451.548 3.654 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(NCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C[C@@H](C)O1 14095697 GDOUKQYGISHSFS-ZIAGYGMSSA-N 472.394 3.842 0 40 JHAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N[C@H](c1ccccc1)c1cccs1 14169601 PHZUKXOEEHOAMM-NZQKXSOJSA-N 458.543 3.598 0 40 JHAB CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 14186121 CGSNTPWWTWOVIX-UHFFFAOYSA-N 463.603 3.793 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCc1cc(Cl)c2c(c1)OCCO2 14226200 BSGIPSMJMKKKNE-UHFFFAOYSA-N 493.025 3.577 0 40 JHAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)C24CC5CC(CC(C5)C2)C4)CC3)ccc1F 15780680 TTWOGLMCNAXMLJ-UHFFFAOYSA-N 476.614 3.690 0 40 JHAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1 15880097 LTWMJGQSUWSWMP-UHFFFAOYSA-N 464.657 3.686 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)NCC1CCCCC1 16045612 WYYOBUISYMTINQ-SFHVURJKSA-N 470.591 3.680 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)C1=O 16685305 WELHHECLYXWAEY-OXKIOSCCSA-N 479.606 3.802 0 40 JHAB CCOc1c(Cl)cc(/C=C/C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC 17057053 OJEHKFLJKMNAJZ-ATWMFIQVSA-N 458.898 3.678 0 40 JHAB COc1cccc(C(=O)OCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18098053 HNBPYUCULDCGPA-XIGIHCPSSA-N 453.494 3.744 0 40 JHAB Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1C 20083622 PXHFJOAUICMHHJ-XMMPIXPASA-N 487.608 3.504 0 40 JHAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 20233624 JWQGIYZZWRTKOK-UHFFFAOYSA-N 461.996 3.839 0 40 JHAB CC(C)Oc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20458056 BQUQXRUYDRCATJ-HSZRJFAPSA-N 458.624 3.765 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(F)cc2)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797149 YMXQPMBISSKXCU-UHFFFAOYSA-N 465.485 3.516 0 40 JHAB Cc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 22531171 MCFNIZYCBQDERC-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1 22798029 DQPCVYYQIIKCAY-UHFFFAOYSA-N 498.986 3.954 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2cccc(Cl)c2)CC1 23683027 KMLQXGMVZSELAT-QGZVFWFLSA-N 482.433 3.743 0 40 JHAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 24391688 JXXRHSYEKXFUDW-UHFFFAOYSA-N 494.455 3.962 0 40 JHAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)NCc1cccc(NC(=O)c2cccnc2)c1 29692812 RNFGVUJSDAMZSG-UHFFFAOYSA-N 471.542 3.902 0 40 JHAB O=C(CSc1nncn1CCc1cccs1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 29988578 IZYCCOHJRORXEI-SFHVURJKSA-N 456.593 3.809 0 40 JHAB CCCn1nc(C(=O)N2CCN([C@H](C(=O)OCC)c3ccc(Cl)cc3)CC2)c2ccccc2c1=O 32848118 YUEJGRDTDUPFRG-QHCPKHFHSA-N 496.995 3.522 0 40 JHAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 32893080 XSTOLYOWAHXMMM-UHFFFAOYSA-N 474.531 3.979 0 40 JHAB Cc1cc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)nc(C(C)C)n1 36452481 JZMQONXQVGONQI-UHFFFAOYSA-N 486.620 3.599 0 40 JHAB O=C(O)c1cc(S(=O)(=O)NCCCn2nc3c(c2C(F)(F)F)CCC3)c(Cl)cc1Cl 36615089 PGSHKEYCYFJKPQ-UHFFFAOYSA-N 486.299 3.764 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)NCc5ccc(C)cc5)n4ccn3n2)cc1 38487031 NVLNEQGWBMXSJY-UHFFFAOYSA-N 458.547 3.770 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1 44441142 ZBGQTOVXGCOXRZ-IBGZPJMESA-N 464.547 3.849 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)N[C@H](C)c3ccccc3)c2)c2c(c1=O)CCCC2 46027846 QUZPDVKEYDDEOX-QGZVFWFLSA-N 467.591 3.857 0 40 JHAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2)OCCO3)cc1 48991022 SLIYTRKHNBPAPA-UHFFFAOYSA-N 474.560 3.995 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)NCc3ccc(F)c(Cl)c3)nc3[nH]ncc3c2=O)cc1 51316549 POSPZXNYLZCNRG-UHFFFAOYSA-N 487.944 3.709 0 40 JHAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(C2CCCCC2)CC1 67262834 JUHXSLIXOBZLAK-UHFFFAOYSA-N 473.415 3.540 0 40 JHAB O=c1/c(=C/c2ccc(N3CCOCC3)o2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 211062179 WIJBUINYMUKITI-HCWVEKLQSA-N 495.604 3.748 0 40 JHAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(Cl)cc2)c2ccccc2O1 222971142 PSHSWYQCRYOZHJ-HSZRJFAPSA-N 450.922 3.872 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222996141 LHJJQYZENWZQQL-DEOSSOPVSA-N 487.666 3.711 0 40 JHAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 223242995 VURZYARLMCOOPG-FCHUYYIVSA-N 450.564 3.964 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223577992 AAPKODCOQGAWTA-HXUWFJFHSA-N 487.666 3.612 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223796915 YKGKSBYXFFMMCU-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)c1 224721132 QYEOPQCLJLZFIE-UHFFFAOYSA-N 498.601 3.787 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225519134 UGYARCLLTOPKMY-RTBURBONSA-N 457.596 3.563 0 40 JHAB CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1 257217753 DAMACDDNJPDVEL-INVLFURNSA-N 462.590 3.900 0 40 JHAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4c3)C2)cc1NCc1ccccn1 257222546 DTSFCBBEEQWYAN-QFIPXVFZSA-N 455.562 3.981 0 40 JHAB CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257259090 KWUBKUKSSFCFDD-YRPZDVKUSA-N 478.589 3.605 0 40 JHAB COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)c4ccccc4OCCN4CCOCC4)C[C@@H]32)c1 257261705 LIMBCAIVLRQINO-JQYIIUTOSA-N 464.606 3.747 0 40 JHAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)cc2)c1 408589350 HDFQWUFKRRJNCA-UHFFFAOYSA-N 454.504 3.716 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1 408651236 CSWWZGZDPAZMNE-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5C)C4)c3)C(=O)[C@@H]2C1 408674512 ZXSABRROFCNQKY-BVYCBKJFSA-N 458.514 3.799 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700406 FNXAMCLTXYFBAD-LJQANCHMSA-N 474.579 3.645 0 40 JHAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)c1 408923867 HMVCSXVULHOMII-UUILKARUSA-N 482.514 3.885 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccc(Br)cc2)cc1 409332840 NCKCSLZKGFPDNJ-UHFFFAOYSA-N 497.455 3.880 0 40 JHAB CC(C)n1cnc([C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@@]23CCCN(CC2CC2)C3=O)c1 585106963 MJENNPOMMRLNGA-GJZUVCINSA-N 452.574 3.790 0 40 JHAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccc(O)cc1 604404314 BZYPWHRRKLECBI-RUZDIDTESA-N 455.514 3.646 0 40 JHAB biogenic Cn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c(=O)c2cc(F)cc(F)c21 604404630 GIKWXEOCKVNMHQ-ZCVTWQBDSA-N 453.533 3.852 0 40 JHAB biogenic CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 1549175198 ZWAOOENBIXUISE-VWLOTQADSA-N 477.605 3.529 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 676455 FXFPUSUBEFQNNX-UHFFFAOYSA-N 463.357 3.896 0 40 JHAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 837193 OQWIBYPBNSVGEC-CVQXOBEKSA-N 485.923 3.958 0 40 JHAB O=C(NCc1ccco1)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1339260 AUQLKHDDVOGJKJ-VWLOTQADSA-N 469.501 3.704 0 40 JHAB COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2cccc(F)c2)cc1OC 1359078 XUPZOSIUQFXWNP-UHFFFAOYSA-N 461.493 3.965 0 40 JHAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)cc(OC)c3)n2)cc1 1376106 YFPBRKBFOMTPDR-UHFFFAOYSA-N 473.489 3.501 0 40 JHAB CCOC(=O)c1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)sc2c1CCCC2 1892757 WJFHVNDKVKYBPO-LBPRGKRZSA-N 486.619 3.734 0 40 JHAB CCOC(=O)c1c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2 2237060 WUFHFHWKFPSURF-UHFFFAOYSA-N 478.592 3.956 0 40 JHAB COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 2436354 XPIPDFULJQDUMT-DYVFJYSZSA-N 465.333 3.510 0 40 JHAB COc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)sc2c1Cl 2643844 LJDMWEDGXUQJQQ-UHFFFAOYSA-N 489.358 3.660 0 40 JHAB CCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C 2653397 YREBBJATZFGCOO-UHFFFAOYSA-N 466.987 3.993 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 3426491 DVXKYCGUEXXWJP-MUUNZHRXSA-N 485.540 3.544 0 40 JHAB Cn1cccc1C(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3C(=O)N2C1 3839452 NHRQODNBYMAQRF-UWJYYQICSA-N 482.462 3.676 0 40 JHAB biogenic,in-vitro COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CC(C)(C)C)C1 4236434 FPXWRPYVCZQYKS-DLBZAZTESA-N 452.555 3.883 0 40 JHAB biogenic,in-vitro CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6196620 UBHQWZLGKZGRAF-SFHVURJKSA-N 452.624 3.926 0 40 JHAB COc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 6576830 DAYOCFZFXXEMIZ-FBLLAGFSSA-N 474.513 3.759 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCOC)CCC4)cc1 6601144 UESRFXCTUGLVMN-UHFFFAOYSA-N 459.593 3.723 0 40 JHAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 8910283 VOVAPIFTDXJGSA-UHFFFAOYSA-N 463.918 3.889 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3cc(C)c(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8915569 AQSFZTTYCBCJLW-HXUWFJFHSA-N 453.560 3.802 0 40 JHAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1 9111143 WGYQDHJOUFKECJ-UHFFFAOYSA-N 450.539 3.504 0 40 JHAB Cc1ccc(-c2cc(NC(=O)CSc3nnnn3C[C@@H]3CCCO3)n(-c3ccccc3)n2)cc1 9254656 WXSBCLMRPLGVOF-FQEVSTJZSA-N 475.578 3.744 0 40 JHAB COc1ccc(C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2-c2ccccc2)cc1 9261042 KPKOXEJTJIYBPQ-GCJKJVERSA-N 493.633 3.993 0 40 JHAB Cc1cc(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1CC(F)(F)F 9284486 DMDMNWCCUZFHPU-UHFFFAOYSA-N 454.489 3.726 0 40 JHAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n3c(c2n(C)c1=O)[C@H](c1cc(O)ccc1O)OCC3 9347849 UBBIMQGZZJFDKD-DEOSSOPVSA-N 475.545 3.534 0 40 JHAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9403570 LXNBNQUQIGTGFA-UHFFFAOYSA-N 494.500 3.769 0 40 JHAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)c1 9460284 XENJCRDWEHIRGO-UHFFFAOYSA-N 487.965 3.860 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cc(Cl)ccc2OC)c2ccccc21 9519573 OMFUNIUQVNZJMT-UHFFFAOYSA-N 491.997 3.584 0 40 JHAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(Br)cc1Br 9587521 IQWJICNORABFPX-UHFFFAOYSA-N 480.112 3.849 0 40 JHAB CCOc1ccc(CCNC(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cc1OCC 9593363 OTHOYSUIPQRIHO-UHFFFAOYSA-N 464.349 3.860 0 40 JHAB CC(=O)Nc1c(O)nc(SCC(=O)Nc2cccc3ccccc23)n(-c2ccccc2)c1=O 9730525 XLNXQMVTRHVTOK-UHFFFAOYSA-N 460.515 3.781 0 40 JHAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12 9870865 QYGACMBPOYHGEN-UHFFFAOYSA-N 474.995 3.669 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)c1 9955283 UGIVQGWNDQDNLA-OAQYLSRUSA-N 463.575 3.558 0 40 JHAB COc1cccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCCCC4)c1 9955828 GMRUKOSHUCSOTE-UHFFFAOYSA-N 485.631 3.676 0 40 JHAB CN(CCCNC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1)c1ccccc1 10199225 WGLRBWXTYGMQLY-UHFFFAOYSA-N 490.695 3.770 0 40 JHAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1Cl 10370287 XBXZSQTWLSWFCM-OAHLLOKOSA-N 457.017 3.553 0 40 JHAB CCOc1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3ccc(C(C)C)cc3)C1=O)O[C@H](C)C2 11077243 NOMDVKDIYLQWCU-AKJBCIBTSA-N 465.550 3.938 0 40 JHAB COc1ccc(CNC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 11696223 MPSKIKPZVVEJEK-QGZVFWFLSA-N 496.614 3.766 0 40 JHAB Cc1ccc(NC(=O)[C@H](C)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(Br)c1 11720021 XBFYBBOYBHMRRR-AWEZNQCLSA-N 486.457 3.589 0 40 JHAB O=C([C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1)N1CCOCC1 12521139 FNGLTBOLPOAZRM-HSZRJFAPSA-N 487.528 3.778 0 40 JHAB COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)c1 12552560 LGNSGNXNSHDELW-UHFFFAOYSA-N 452.488 3.729 0 40 JHAB COc1cc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)s2)cc(OC)c1OC 12640325 IHJSGJVXUYXNEB-UHFFFAOYSA-N 485.518 3.753 0 40 JHAB O=C(c1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12758526 YJAIRLVLDCBPDF-UHFFFAOYSA-N 483.815 3.738 0 40 JHAB O=C(CSc1ccc2ccccc2c1)OCC(=O)N1CCN(CCOc2ccccc2)CC1 12795905 RYKZOYSGUVJPBF-UHFFFAOYSA-N 464.587 3.698 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](CC(C)C)C(=O)NC3CCCC3)[C@@H]4C2=O)c1 12880546 HRVPYYPZJFBQSJ-SHHGKLNCSA-N 480.605 3.607 0 40 JHAB Cc1cc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c(C)n1C1CC1 12883233 CNYXKHMODMVKRZ-HSZRJFAPSA-N 498.576 3.895 0 40 JHAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)CCC2 12899468 BJFYUOSHOHFCFO-LJQANCHMSA-N 469.390 3.654 0 40 JHAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 12923740 PFDBIFYXKVZHJM-JOCHJYFZSA-N 472.010 3.851 0 40 JHAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)c3ccccc3Cl)c2)CC1 13004003 UFBFXHOIUJRKMG-HNNXBMFYSA-N 470.422 3.811 0 40 JHAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 13008504 QXUIOAQMSNUNBO-FNORWQNLSA-N 458.942 3.834 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1 13114244 PTXZVLSJRSMWRV-FQEVSTJZSA-N 469.632 3.757 0 40 JHAB CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501026 QYDDPPVAOYPDCE-XMMPIXPASA-N 478.572 3.736 0 40 JHAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507170 WVFIUBJCDSQMPA-RUZDIDTESA-N 493.560 3.830 0 40 JHAB COc1ccc(NC(=O)[C@@H](CCSC)NC(=O)N2CC(O)=Nc3ccccc32)c(OC)c1 13570332 RJMWMOOBGROFLL-QGZVFWFLSA-N 458.540 3.582 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCCN2CCCCCC2)cc1 13612065 WPUYWGRQFHGSQP-UHFFFAOYSA-N 461.603 3.788 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 13632280 ATBNRNGJOKNVFR-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 14023552 IZGOZBKHBYHTGN-QFIPXVFZSA-N 472.998 3.612 0 40 JHAB COc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(F)c3F)cc2)cc1OC 14198805 ZDZBWIAUDDNBIN-UHFFFAOYSA-N 480.464 3.852 0 40 JHAB CCCCN(C(=O)c1ccc(COc2ccccc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O 14623911 CPZZBTSWCXVIBM-UHFFFAOYSA-N 454.527 3.538 0 40 JHAB COc1ccccc1CCNC(=O)C[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 15390994 ZWPHAHDREWRAJR-LJQANCHMSA-N 450.988 3.641 0 40 JHAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Br)cc2)c1 17135596 GHRVMRKBOFVIGP-UHFFFAOYSA-N 484.379 3.598 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 20011086 XHLSASYRFFTUND-LJQANCHMSA-N 468.575 3.772 0 40 JHAB CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)CC1 20485818 VPGYMKPXVKIKFJ-UHFFFAOYSA-N 486.638 3.693 0 40 JHAB CCc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccc(F)cc3)CC2)cc1 22698715 MHPKVPUKMLUJAA-UHFFFAOYSA-N 478.568 3.519 0 40 JHAB Cc1cc(NC(=O)CN2CCN(CC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)CC2)no1 22797090 ZFVPAYIRAFXWLE-UHFFFAOYSA-N 483.956 3.624 0 40 JHAB COc1cccc(-c2nc(CSc3ccc(S(=O)(=O)N4CCOCC4)cn3)cs2)c1OC 22888469 CLZUNMYSLKCZLT-UHFFFAOYSA-N 493.632 3.536 0 40 JHAB COC(=O)c1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 23126147 YIKDNQDLASGPNE-UHFFFAOYSA-N 464.865 3.644 0 40 JHAB Nc1c(N(Cc2ccco2)C(=O)c2cc3c(s2)CCCC3)c(=O)[nH]c(=O)n1Cc1ccccc1 24009040 ZFXQAZDGCLAUJW-UHFFFAOYSA-N 476.558 3.547 0 40 JHAB CC(C)CN1CCO[C@@H](CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)C1 24294166 KWUIHDJTUUPURB-DLBZAZTESA-N 463.669 3.575 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c(C)c1 25043180 APWYVHVWWPMSNM-UHFFFAOYSA-N 497.642 3.789 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1 25051177 BWYPPIVASNKQGL-HXUWFJFHSA-N 461.971 3.567 0 40 JHAB COc1ccccc1CNC(=O)c1nc(-c2cccs2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 32615986 AWOVVLHBGVSEQM-QGZVFWFLSA-N 496.614 3.766 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(Cl)c4cccnc34)cc2)C[C@@H](C)O1 32666041 ALOXKKSYXWEKND-HUUCEWRRSA-N 460.939 3.905 0 40 JHAB CCc1cccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 32747283 WQMGOIWJLICUQB-QGZVFWFLSA-N 480.634 3.616 0 40 JHAB CC1CCN(Cc2nc(NCCCCN3CCN(C)CC3)c3c4c(sc3n2)CCC4)CC1 32923630 VEJFWEKIZPIHKD-UHFFFAOYSA-N 456.704 3.851 0 40 JHAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccc(S(=O)(=O)NC2CC2)o1)c1ccccc1 32923846 HWQDNOKMGIZJNI-JOCHJYFZSA-N 484.530 3.574 0 40 JHAB Cc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c1C 33087701 MWZPGNIWRFHTEH-UHFFFAOYSA-N 485.631 3.912 0 40 JHAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC[C@H](C(N)=O)C2)cc1 35414060 WTEJSSCINYOOLW-JYFHCDHNSA-N 470.573 3.723 0 40 JHAB O=C(NCCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487437 UVACSMTXCFSKRM-UHFFFAOYSA-N 490.050 3.885 0 40 JHAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 40399271 YVFFDXLPYRZTBA-CQSZACIVSA-N 453.886 3.630 0 40 JHAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)c4cccc(Br)c4)nc3s2)cc1 41078153 XUTKJZAVUPFCFI-UHFFFAOYSA-N 471.336 3.519 0 40 JHAB CC(C)N(C(C)C)S(=O)(=O)c1ccc(-n2cc(-c3cnn(Cc4ccccc4)c3)cn2)nc1 49592539 XDANCURHNJLXHT-UHFFFAOYSA-N 464.595 3.987 0 40 JHAB O=C(NCCNC(=O)c1n[nH]c2ccccc12)c1ccc(Oc2cccc(Br)c2)nc1 62588286 DZLKKZOGCYIKKF-UHFFFAOYSA-N 480.322 3.673 0 40 JHAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)C1 67217765 PHZREVSGJHPSCU-OAHLLOKOSA-N 489.594 3.789 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(NC(=O)NC3CCN(C4CC4)CC3)cc2)c1C(F)(F)F 69978603 RJCREHJPFOIIFS-UHFFFAOYSA-N 465.476 3.816 0 40 JHAB COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)c4cnccn4)C=C3C)nc2c1 72320988 VFGWHNWGMKSFFE-UFYCRDLUSA-N 461.566 3.967 0 40 JHAB biogenic,in-vitro O=C(N[C@H](Cc1ccccc1)C(=O)NCC[C@H]1C(=O)Nc2ccccc21)OCc1ccccc1 103593266 BWHSLXSRJLGTOF-ISKFKSNPSA-N 457.530 3.766 0 40 JHAB Cc1nn(C)c(C)c1/C=C/C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107447986 CUWVCQVTJJHYQV-WMPCTPCZSA-N 456.612 3.792 0 40 JHAB Cc1nccn1-c1ccc(CNC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1 216284627 JZDGEJYBVYJJOR-UHFFFAOYSA-N 460.559 3.939 0 40 JHAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)cc1OC 222928903 XVWMQJHKZJOBTK-FQEVSTJZSA-N 494.563 3.998 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223102658 AMVBJIWBKAQULU-VQTJNVASSA-N 491.629 3.541 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223677052 XCXCSOLVUUAMHW-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223719138 AJAWNECCCYPKLK-LJQANCHMSA-N 494.057 3.748 0 40 JHAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223730564 QEHSCESSNXPPKA-NRFANRHFSA-N 485.650 3.546 0 40 JHAB O=C(NCCOc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224205901 RLCYYBACPPGVQZ-QGZVFWFLSA-N 471.406 3.730 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224655661 HPUXGBRGTCUFSL-FQEVSTJZSA-N 473.639 3.542 0 40 JHAB CCOc1cccc(CNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 225287301 GVKHVMOPSOPCOT-UHFFFAOYSA-N 460.596 3.518 0 40 JHAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)c(Br)c1 225433076 XMXKMOUETILZHG-AWEZNQCLSA-N 451.336 3.693 0 40 JHAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1OC 225663585 NCZRJJAETFYTNK-DNQXCXABSA-N 479.606 3.539 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 225739724 WTKGORVVFGXVOO-UHFFFAOYSA-N 495.626 3.631 0 40 JHAB COc1cccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1 257292129 QKDCPJMDKZKGKJ-SANMLTNESA-N 486.996 3.899 0 40 JHAB Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(F)cc1 257331962 XVCGQKJBKLAWPB-UHFFFAOYSA-N 486.544 3.766 0 40 JHAB CC[C@H]1CCCCN1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801546 BUIXEBVCBNVJMB-ICSRJNTNSA-N 456.052 3.512 0 40 JHAB CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O 390790242 VXZUSHCSKUMSHO-OAQYLSRUSA-N 450.491 3.691 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)cc1 408648595 ZMMGIGQSTIJVIW-UHFFFAOYSA-N 466.412 3.796 0 40 JHAB Cc1c(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)ccc(Br)c1Cl 408664903 PTJBCLGWEOXNOM-UHFFFAOYSA-N 479.714 3.860 0 40 JHAB Cc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1 408925791 PWOHGBYBTSPRMF-UHFFFAOYSA-N 467.566 3.678 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O)Nc1ccc(N2CCOCC2)cc1 409143921 WUTKFVREAZHVGJ-CPNJWEJPSA-N 457.939 3.852 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc(OC)c1OC 409366371 QUUBNIPYYLFVLI-OVCLIPMQSA-N 482.436 3.805 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 409408436 CQSURMIJHSFPPG-UHFFFAOYSA-N 496.541 3.930 0 40 JHAB CC(C)n1nccc1[C@H]1CN(C(=O)Cc2ccc(F)cn2)C[C@@]12CCCN(Cc1ccccc1)C2=O 585106509 ZVTJQEJNROCEAH-YWEHKCAJSA-N 489.595 3.976 0 40 JHAB Cc1cc(CN2C(=O)CC3(CCN(Cc4ccc(OC(F)F)cc4)CC3)n3nccc32)no1 1772596457 IUCGMRIRKJCWNR-UHFFFAOYSA-N 457.481 3.709 0 40 JHAB CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)C1 2037814203 NNWOEQRWZWWOMX-GOTSBHOMSA-N 471.605 3.921 0 40 JHAB O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(I)cc1 665351 SQLODGMZWZZONV-UHFFFAOYSA-N 485.130 3.515 0 40 JHAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1OC 931163 CHPJAMAPRSFRNS-VWLOTQADSA-N 486.528 3.787 0 40 JHAB Cc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)NCc4ccccc4)cc3C[C@@H]2C)cc1 1083564 CQYCBJSFPNNIFK-SFHVURJKSA-N 456.589 3.613 0 40 JHAB CC(C)(C)C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)C1 1334837 WZZPHLMONILSKG-GFCCVEGCSA-N 463.369 3.622 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccccc2)C1=O)N1CCN(c2ccccc2)CC1 1406196 DXVKHALTRNCTFR-NKFKGCMQSA-N 472.570 3.862 0 40 JHAB COc1cc(-c2nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n3n2)cc(OC)c1OC 2398619 MMPHOPFQLYFNSM-NDENLUEZSA-N 479.489 3.791 0 40 JHAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(Cl)cc1Cl 3320211 QNVUROLQJJUFQZ-UHFFFAOYSA-N 477.391 3.638 0 40 JHAB Cc1cc(C)c(NC(=O)COC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c(C)c1 3367285 PTENGQJJFOQVPN-CYFREDJKSA-N 456.539 3.823 0 40 JHAB NCCCN(CCCCN(CCCN)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5834418 UPZFNXVELQDDDA-UHFFFAOYSA-N 470.614 3.742 0 40 JHAB CCN(CC)CCCNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 6193133 ISEIASLCIPEGHP-QFIPXVFZSA-N 458.672 3.732 0 40 JHAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501375 WGERQWPANSXPKE-JOCHJYFZSA-N 494.596 3.506 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc(C)cc1 8605190 DLYATVLSPLDISM-UHFFFAOYSA-N 472.588 3.663 0 40 JHAB Cc1ccc(-n2c(SCC(=O)c3ccc(NS(C)(=O)=O)cc3)nnc2N2CCCC2)cc1 8720289 ZGARKORHEMMCTE-UHFFFAOYSA-N 471.608 3.522 0 40 JHAB Cc1cc(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c(C)n1C[C@@H]1CCCO1 8896011 BPUPVHPBNRQJBW-INIZCTEOSA-N 477.608 3.650 0 40 JHAB Cn1c(Oc2ccc(Br)cc2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C 8926315 URWYHWVDGRQCBX-UHFFFAOYSA-N 475.730 3.690 0 40 JHAB Cc1cc(C)cc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)c1 9056858 PDTFPJVULWQMLR-HXUWFJFHSA-N 471.604 3.661 0 40 JHAB CCCCn1c(=O)n(CC(=O)Nc2c(CC)cccc2CC)c(=O)c2c1ncn2Cc1ccco1 9127953 UJEKXECMEOPCHM-UHFFFAOYSA-N 477.565 3.565 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(F)cc1 9405338 ZGKOLKVRGGJFAL-UHFFFAOYSA-N 485.928 3.767 0 40 JHAB CC1(C)OC(=O)C2(C(=O)O1)[C@@H]1c3ccccc3C=NN1[C@@H](C(=O)C(C)(C)C)[C@@H]2c1ccco1 9456628 OLVUCIJXRGQWCU-OTWHNJEPSA-N 450.491 3.574 0 40 JHAB NC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc(C(N)=O)c1 9491556 AHLJNHCDONFSML-UHFFFAOYSA-N 496.568 3.518 0 40 JHAB Cc1ccc(C)c(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2Cl)c1 9510229 MTRQKVQZFSGWQP-INIZCTEOSA-N 491.038 3.600 0 40 JHAB Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518077 QULIVNNKNWIJDT-UHFFFAOYSA-N 482.324 3.781 0 40 JHAB CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(=O)OCC(C)C)c1 9525756 RVAXMGQYSDASSG-UHFFFAOYSA-N 454.523 3.962 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c(OC)c1 9559468 YGERHIMCVKGTDB-GFCCVEGCSA-N 489.413 3.567 0 40 JHAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1 9630759 LMCIWMDDCUKTHG-UHFFFAOYSA-N 497.573 3.524 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)o2)c1 9631715 IZEKPAHUTOCHOV-MRXNPFEDSA-N 474.608 3.737 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3)n2C)c1 9632315 QUNUPGNQNWNJPV-UHFFFAOYSA-N 473.624 3.552 0 40 JHAB CCOc1cc2c(cc1CNC(=O)c1ccc(NC(=O)CSc3nccn3C)cc1)O[C@@H](C)C2 9731483 OCRCONRZFQBXJE-INIZCTEOSA-N 480.590 3.803 0 40 JHAB CCOc1ccc(NC(=O)CSc2nc3cc(C)ccc3[nH]2)cc1S(=O)(=O)N1CCCC1 9796785 JNHOPSYTUDPPJY-UHFFFAOYSA-N 474.608 3.785 0 40 JHAB O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCCOc1cccc(Br)c1 9982524 FPEBWRNNQGCSEH-UHFFFAOYSA-N 464.337 3.503 0 40 JHAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc(F)cc1Br 10769430 RRICBCCROYEWHM-UHFFFAOYSA-N 461.378 3.754 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCO2 12490273 JPEYBFOJGQVTMY-HSZRJFAPSA-N 493.585 3.896 0 40 JHAB CCCCCn1nc(C(=O)N[C@@H](c2ccc(OC)cc2)c2nccn2C)c2ccccc2c1=O 12582167 UOVSLIUKGJSOKV-QFIPXVFZSA-N 459.550 3.848 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cn2ccccc2n1 12601250 SEYRGRBQIYORJR-UHFFFAOYSA-N 464.503 3.549 0 40 JHAB Cc1cc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(C(C)C)cc1Cl 12616918 RWXKXJSYTFUWML-UHFFFAOYSA-N 475.014 3.564 0 40 JHAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 12808064 VITYFFOTRFLCNJ-OWJWWREXSA-N 466.538 3.609 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c(C)c1 12885987 HXJHLDMCSUGGIO-FQEVSTJZSA-N 455.532 3.785 0 40 JHAB CCOC(=O)c1sc2nc([C@@H](C)Sc3nnc(NC[C@H]4CCCO4)s3)[nH]c(=O)c2c1C 12919210 VOCIYNJWFAFLHD-GHMZBOCLSA-N 481.625 3.765 0 40 JHAB CCCN(C(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13004009 FAVCUEBHUCKRCL-UHFFFAOYSA-N 478.593 3.677 0 40 JHAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028385 CQOQRSVZIPRRDC-QDPGVEIFSA-N 497.599 3.805 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 13121383 ACYTYZDPYWIJHB-UHFFFAOYSA-N 465.579 3.708 0 40 JHAB CCOC(=O)c1sc(NC(=O)COC(=O)COc2ccc(Cl)c(C)c2)c(C(=O)OCC)c1C 13126072 ZZRJKCWCECJHQX-UHFFFAOYSA-N 497.953 3.932 0 40 JHAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1 13501915 BQCPBGQVTQROPH-QFIPXVFZSA-N 474.627 3.549 0 40 JHAB COc1ccc(CNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 14154861 NYVVPNDVPJHIGI-UHFFFAOYSA-N 451.759 3.738 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OCC)cc1 15018593 YTOJIIHWAKHXQW-FBHQFGEZSA-N 482.989 3.850 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc2c(C)nn(CC(C)C)c2s1 15857091 HYZOGKPJKVTDNZ-UHFFFAOYSA-N 450.586 3.573 0 40 JHAB O=C(O)[C@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(N2CCN(c4ccccc4F)CC2)c(Cl)c1=O)C3 16450310 VMXGSZGGSSCHHS-SGIVJYKVSA-N 486.975 3.598 0 40 JHAB COc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)cc1OC 17049870 PHLYDQYHSANZFD-QWHCGFSZSA-N 477.970 3.567 0 40 JHAB CCn1nc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)c2ccccc2c1=O 18478119 WVLHOTHVBAGSPO-UHFFFAOYSA-N 455.268 3.586 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 19930855 SPPZQIWKQHEHIT-WMZHIEFXSA-N 452.576 3.771 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1 20283977 SXVNTFGBINWUGI-QHCPKHFHSA-N 468.985 3.642 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20489666 AKRNNETUIOHCBN-UHFFFAOYSA-N 499.614 3.665 0 40 JHAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)c1 20573877 SGDMDKOBYIGJNL-AREMUKBSSA-N 457.555 3.591 0 40 JHAB Cc1ccc(C)c(-n2ccnc2S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 24549361 SGWUXWVHDSWYQT-KRWDZBQOSA-N 458.609 3.859 0 40 JHAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c1 24611975 ZHLVSTPAUFFYRB-UHFFFAOYSA-N 469.651 3.502 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)c(Br)c1 24681254 RDOPWBFXWCRPEG-GOSISDBHSA-N 473.820 3.763 0 40 JHAB O=C(NCc1ccccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 25527820 YEZITUHQWCTEPR-ZDUSSCGKSA-N 463.806 3.634 0 40 JHAB CCOC(=O)c1sc(NC(=O)C2(S(=O)(=O)c3ccc(C)c(C)c3)CCCC2)nc1C 29002877 JVRQZXZTULZKNQ-UHFFFAOYSA-N 450.582 3.970 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)c(Cl)c2)cc1 30868093 TXKAGAYIJKFUAL-UHFFFAOYSA-N 484.965 3.892 0 40 JHAB COc1cc(NC(=O)c2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)ccc1NC(=O)c1cccnc1 31444053 VZJKHOVFTHWYKR-IRXDYDNUSA-N 461.522 3.603 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1=NN(c2ccccc2)C(=O)CC1 32966567 DBSNNXKZIVEDRG-UHFFFAOYSA-N 466.847 3.939 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 33702553 WAYPJSFCAOQAQM-SFHVURJKSA-N 481.622 3.900 0 40 JHAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 34878062 ZJIOYVLMSBJFAF-DUXKGJEZSA-N 451.585 3.632 0 40 JHAB O=C(NCCSC1CCCCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38772059 BMZYZBINLWINET-NRFANRHFSA-N 452.686 3.843 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)cnc2c1-c1ccc(F)cc1 38829737 NVTIAZUBZIOUIE-UHFFFAOYSA-N 473.552 3.948 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(OCC(N)=O)c(OC)c2)c2c[nH]c3ccccc23)cc1 39994148 PYJOWUVXTYWYOR-OAQYLSRUSA-N 473.529 3.611 0 40 JHAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@@H](O)COc2ccc(C(C)(C)C)cc2C)C1=O 40020041 GTYMVFWAMHIXNX-NFQMXDRXSA-N 466.578 3.824 0 40 JHAB Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccc(N2CCCC[C@@H]2CCO)nc1 40150253 YGXCAMCOBPCHQU-OAQYLSRUSA-N 464.566 3.937 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 61868488 QHVZLZNHMCABMV-MRXNPFEDSA-N 468.529 3.642 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 62572283 ALSHRHCMPHVLSM-XMMPIXPASA-N 490.629 3.507 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)c1 67689457 GJYFMZVAZTZQQI-UHFFFAOYSA-N 479.920 3.521 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CSc3nc4ccccc4s3)C2)cc1 68834216 YEFVZDKSXUBFCG-KRWDZBQOSA-N 475.661 3.914 0 40 JHAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 95346116 LKZBLJXQHFYYFM-NDBXHCKUSA-N 465.509 3.849 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCSc3ccccc3F)n2N)c1 95469722 GPJCBVRSUNKIFL-UHFFFAOYSA-N 481.644 3.713 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2 98063934 WUAUEDCPASXHOJ-TZIWHRDSSA-N 498.576 3.774 0 40 JHAB CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3Cl)N2c2ccccc21 101454546 YJYDSMJKSIHBNT-OUFXZLDQSA-N 476.960 3.977 0 40 JHAB COc1ccc(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 102086949 GAPYKQIMVZAMDX-IREDOHAOSA-N 476.960 3.952 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(F)cc1 138609297 BPKKIAKLPCPSBQ-YWFITGJYSA-N 456.926 3.591 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1ccc(Br)cc1Cl 197617822 MBPUABCOGKXVSI-GFCCVEGCSA-N 451.704 3.637 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)c2ccc(OC)cc2)C1 222609729 WPAJEMBJGPIDAL-MRXNPFEDSA-N 466.987 3.811 0 40 JHAB Cc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c(C)c1 222633939 XYAXWSXMEZVLOY-UHFFFAOYSA-N 450.973 3.880 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 222923372 HWOOTEHCHHQAKE-CQSZACIVSA-N 452.960 3.633 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(F)c(F)c1 223438541 NWSCVKJRTZAGLP-UHFFFAOYSA-N 452.508 3.668 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223633287 NIHFOPKMJKGHTK-JOCHJYFZSA-N 487.666 3.711 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(OC)c1 223732151 CQZOEBHUOBWMOS-PKTZIBPZSA-N 450.564 3.807 0 40 JHAB CCOc1ccccc1N(Cc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 224701188 WPZSHRSLSALCTG-UHFFFAOYSA-N 498.601 3.999 0 40 JHAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2cccc(F)c2)S(C)(=O)=O)cc1 224801576 DHZPEWAPPALOIS-UHFFFAOYSA-N 456.539 3.909 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 224804321 AHJAIMKAKOJCBB-QGZVFWFLSA-N 469.969 3.660 0 40 JHAB CCc1cccc(C)c1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224842741 KNCNNHMNKYCMSP-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224987506 MKHPXNNKDXADCG-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)cc1 225035682 BRUNSJRSSLLJQE-UHFFFAOYSA-N 483.571 3.686 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)ccc21 225078160 HBPOQGUQQKLEMA-UHFFFAOYSA-N 467.572 3.917 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(C(C)(C)C)ccc4O3)ccc21 225109226 VUFJRUXEMGFENP-IBGZPJMESA-N 489.619 3.546 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1NC(=O)C(C)C 225122339 YEVVFKQYSTYPKT-UHFFFAOYSA-N 462.641 3.556 0 40 JHAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(C)c1 225265280 RFLJRRZLYFSIAE-DNQXCXABSA-N 479.606 3.600 0 40 JHAB Cc1ccc(SCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225644343 FHPUZDKTOKCWAD-UHFFFAOYSA-N 469.013 3.823 0 40 JHAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H](c3cccc(-c4ccccc4OC)n3)C2)CC1 257233514 GPPSVAZJTGPTSZ-FQEVSTJZSA-N 465.594 3.738 0 40 JHAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCCN2C(=O)CCC2=O)n1 257284772 PEFMIFDQBLALLO-GOSISDBHSA-N 489.498 3.727 0 40 JHAB C[C@@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC[C@H]2CCCO2)n1 260720825 UQJFJBGSWALVTE-IFMALSPDSA-N 495.697 3.647 0 40 JHAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260775681 HWWZUWCRKKYGNB-OAQYLSRUSA-N 499.677 3.534 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260989206 PNTMDSWFCFRVNU-NHCUHLMSSA-N 487.666 3.655 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC)c(OC)c2)CC1 408558062 IHVDAFFLAYETGT-UHFFFAOYSA-N 482.986 3.795 0 40 JHAB O=C(Oc1cccc(N2C(=O)CCCC2=O)c1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408640792 JUQPAMVXVXLNCV-ZDUSSCGKSA-N 461.301 3.995 0 40 JHAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 408650018 AEROQXDBONBRCR-GFCCVEGCSA-N 481.730 3.646 0 40 JHAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408650990 CPJRQDZMFJWBRN-AWEZNQCLSA-N 479.316 3.705 0 40 JHAB COc1ccc(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)cc1 408665793 ZLMRZRFZVLLPBY-HNVLXTKVSA-N 490.943 3.642 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5)C4)c3)C(=O)[C@H]2C1 408668117 QWHVKGJWFYVKOA-TZYHBYERSA-N 458.514 3.799 0 40 JHAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1 408804515 AQHPHRFUGPSLCQ-UHFFFAOYSA-N 478.344 3.993 0 40 JHAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4CCO)CC3)n2)s1 585262660 POJGTNIOXMZFDT-NRFANRHFSA-N 457.644 3.787 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 1549175194 ZWAOOENBIXUISE-RUZDIDTESA-N 477.605 3.529 0 40 JHAB CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NCc1ccco1 916033 VYTCPOANMHEVSG-UHFFFAOYSA-N 451.346 3.641 0 40 JHAB COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc(C(F)(F)F)c2)cc1 1346519 YJKSFVUUHIDSMT-UHFFFAOYSA-N 450.442 3.529 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1F)Nc1ccc2c(c1)OCCO2 2642660 VRYTXDJFXFOOHL-UHFFFAOYSA-N 463.494 3.970 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)cc1 2653428 MGYKJUGXRRPOAU-UHFFFAOYSA-N 471.362 3.964 0 40 JHAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 2657222 HHTWLKPBGVNFAA-UHFFFAOYSA-N 472.574 3.897 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2 3231506 YUWPKVUMFBGRCN-QHCPKHFHSA-N 486.615 3.804 0 40 JHAB O=S(=O)(c1cccc(Cl)c1)N(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)c(F)c1 3320127 DRKHRCDMTIFJFX-UHFFFAOYSA-N 487.889 3.931 0 40 JHAB O=C(Nc1cccc(F)c1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1 4258982 INTMEDZQUGFBPX-JKSUJKDBSA-N 466.538 3.881 0 40 JHAB biogenic,in-vitro C[C@]1(c2ccco2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)C1=O 8745389 TXPKOXQZJYAESY-OAQYLSRUSA-N 464.444 3.694 0 40 JHAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccccc2)n1-c1ccccc1 8900657 VOWXSCYLAKXSRA-UHFFFAOYSA-N 462.556 3.871 0 40 JHAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(C(C)C)cc2)c2cccnc2)cc1 9006424 AYECUCLDPQGGTK-HSZRJFAPSA-N 474.604 3.707 0 40 JHAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)C1=O 9127796 DGJMCNPBIADVFG-HHHXNRCGSA-N 470.529 3.821 0 40 JHAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)[C@@H](CC(C)C)N1C(=O)c3ccccc3C1=O)CC2 9128636 LFNNJEIOTOJYDF-IIBYNOLFSA-N 450.535 3.860 0 40 JHAB biogenic COCCCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 9412376 BRFWMNXSSDMNOZ-LBPRGKRZSA-N 451.470 3.970 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 9426721 CMIGZPZVSHZWPU-UHFFFAOYSA-N 488.949 3.873 0 40 JHAB CCCOc1ccc(OCCSCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9449481 ZAYUEBAXYLDMNE-UHFFFAOYSA-N 466.625 3.785 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1OC 9456848 IRQLCGDPDCBDEM-UHFFFAOYSA-N 451.508 3.729 0 40 JHAB Cc1cc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)c(C)n1Cc1ccco1 9493613 KPQRGXJTGGQQBH-UHFFFAOYSA-N 471.608 3.916 0 40 JHAB O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9631111 HLGSRVNOEOVJIX-UHFFFAOYSA-N 460.534 3.718 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(N2CCCC2=O)cc1 9713598 VRNXYNCPTNUTAL-UHFFFAOYSA-N 471.579 3.639 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc1 9750750 IQWLCVUFROKTBO-QGZVFWFLSA-N 493.541 3.839 0 40 JHAB COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 9764769 HXXKHJIDKMMKSJ-JOCHJYFZSA-N 475.611 3.845 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C#N)cc2)c1 9972640 OCBGYRQXKCHDSF-PKTZIBPZSA-N 486.480 3.649 0 40 JHAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1I 10543270 MNKTUIOEDZGMDM-UHFFFAOYSA-N 489.375 3.998 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)c1 11440496 SNAZBGIGEWMHBM-INIZCTEOSA-N 478.998 3.895 0 40 JHAB CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 11544296 SNQSXROZZFLMRX-UHFFFAOYSA-N 465.366 3.520 0 40 JHAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 12567140 RKNPJAXSIPHMOU-SANMLTNESA-N 490.947 3.676 0 40 JHAB CCn1c(CCC(=O)NCCc2c(C)cc(C(C)(C)C)cc2C)nc2cc(S(N)(=O)=O)ccc21 12628019 SKLIFIYLZZUBGR-UHFFFAOYSA-N 484.666 3.909 0 40 JHAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 12795504 FOZOJMRHIZMZJQ-UHFFFAOYSA-N 461.342 3.506 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)C2=O)cc1OC 12805707 IPWYHWZXLFJKFX-ZEQKJWHPSA-N 493.585 3.747 0 40 JHAB COCCn1c(SC[C@H](O)COc2ccc(C(=O)OC)cc2)nnc1-c1ccc(Cl)cc1 12877546 HIJWZDYGRLQDTP-GOSISDBHSA-N 477.970 3.564 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccco2)N2CCCC2)ccc1Cl 12912205 TVMOEKAAPSQQDH-GOSISDBHSA-N 453.992 3.530 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13031227 JAKXNKTWTZWOSN-VWLOTQADSA-N 456.550 3.763 0 40 JHAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13112758 IQLSVGFGDFVPQL-ZDUSSCGKSA-N 457.458 3.851 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13500954 NOOUAPNSCCNUOR-OAQYLSRUSA-N 494.621 3.991 0 40 JHAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2Cl)N2CCN(C(=O)c3ccco3)CC2)cc1 13505025 KCISAALNSHXCCO-HSZRJFAPSA-N 492.967 3.524 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506810 YYOZAMMULBDZEY-VWLOTQADSA-N 459.546 3.838 0 40 JHAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 13511722 BFMBKGQUMBUAQM-UHFFFAOYSA-N 464.566 3.984 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13513304 VBUCAXWMOKTTLE-FUDKSRODSA-N 492.459 3.592 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 13632036 ZQFJARDYPPGYIX-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCC(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686557 HBIOWPBYCHZDJO-QFIPXVFZSA-N 459.612 3.873 0 40 JHAB C[C@@H](Sc1nnc(CCC(=O)Nc2ccccc2Cl)n1C)C(=O)Nc1ccc2c(c1)OCO2 13941837 ULYPZNVMMUVOKV-CYBMUJFWSA-N 487.969 3.888 0 40 JHAB COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(COc3ccccc3)on2)cc1OC 15673613 DVIPTFIQULDTMG-SFTDATJTSA-N 479.577 3.746 0 40 JHAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4F)ccc32)cc1 16954499 QVSRBXFCYSCUCF-UHFFFAOYSA-N 476.551 3.777 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1 18045500 VBUDPQUXAFWULE-QGZVFWFLSA-N 480.918 3.955 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)S(C)(=O)=O)cc1 19925970 UGEVDQJQJKJOMU-UHFFFAOYSA-N 465.000 3.718 0 40 JHAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 19930837 ZCJBURXPDVNSIY-NTKDMRAZSA-N 452.576 3.771 0 40 JHAB COc1ccc([C@@H](CC(=O)NCCc2ccccc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935836 MJMKSOKMLRKQHG-XMMPIXPASA-N 452.576 3.806 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(OC)cc3)CC2)cc1C 20018355 YMBBJLLDTNPVSD-SFHVURJKSA-N 460.596 3.680 0 40 JHAB CCOc1cccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 20490835 ZPRMJKRXEVBAJH-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2scc(-c3ccc(C)cc3)n2c1=O 20768245 JELINNAERUDWKX-UHFFFAOYSA-N 479.514 3.788 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCc1cc4c(cc1Br)OCCO4)(C3)C2 21371651 WSHOZEKBQVJMOL-BXBLUCELSA-N 464.356 3.739 0 40 JHAB O=C(COC(=O)c1occc1CS(=O)(=O)c1ccccc1)Nc1cccc2ncccc12 21556574 YBSXICWFKHBUDA-UHFFFAOYSA-N 450.472 3.597 0 40 JHAB COc1ccc(CN2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1F 21843029 CIICKEGUCJMIHU-FQEVSTJZSA-N 473.976 3.684 0 40 JHAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1 22232763 VKWUSWJBVOVQGL-UHFFFAOYSA-N 468.550 3.756 0 40 JHAB Cc1ccc(Oc2ccc(NC(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)cc2)cc1 22803699 PFDNFPKVXXGQCR-UHFFFAOYSA-N 452.599 3.648 0 40 JHAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23820237 HQCJWHQLXRDYBT-UHFFFAOYSA-N 458.587 3.622 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 23983099 BRGFZGALFWKEDU-UHFFFAOYSA-N 470.602 3.766 0 40 JHAB COc1ccc(/C=C/C(=O)N(c2ccccn2)[C@H](C)c2ccco2)cc1S(=O)(=O)N1CCOCC1 24979473 KCTNSGGKUWNZOM-SINXNMPMSA-N 497.573 3.512 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(Cl)c2N2CCOCC2)ccc1C 25047008 SMLVERXQTJXBNQ-UHFFFAOYSA-N 495.045 3.566 0 40 JHAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1 25140125 ZWBCGXRZLXDYEU-UHFFFAOYSA-N 486.619 3.798 0 40 JHAB O=C(COc1ccc(F)cc1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27664080 QONOPPJKSZYNAS-LJQANCHMSA-N 461.486 3.820 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c4ccccc4n3)c(=O)n2[C@@H]1c1ccccc1 28627786 WKNSFEDQRVZCNM-WVWKGNOCSA-N 475.957 3.610 0 40 JHAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)ccc1Cl 31056357 CQVPDIRMXTYCPC-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)CC2=O)c1C 32769002 ZXPQEYQBMQJQRQ-GOSISDBHSA-N 460.500 3.809 0 40 JHAB COc1cc(CN2C(=O)CC[C@@]2(C)C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 33434034 WIUFOUHNWRTQPK-QFIPXVFZSA-N 477.355 3.995 0 40 JHAB COc1ccc(C(=O)Nc2ccc3nc(C)n(CC(=O)Nc4ccccc4OC)c(=O)c3c2)cc1 35288564 JQLJRZQGIGXHCM-UHFFFAOYSA-N 472.501 3.613 0 40 JHAB O=C(CN1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1)Nc1ccccc1Cl 35354890 VPRZEJDNXKQSTG-UHFFFAOYSA-N 495.008 3.596 0 40 JHAB COc1ccc(N(CC(=O)NCC(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 35395113 ZDSNATCPTGQHJX-UHFFFAOYSA-N 454.976 3.633 0 40 JHAB C[C@H](C(=O)Nc1ccc(NC(=O)c2[nH]c3ccccc3c2Br)cc1)n1cncn1 40150390 KFFVDKCTTURVDM-GFCCVEGCSA-N 453.300 3.974 0 40 JHAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2 40390603 NTGCWJVMJLMVSN-CABCVRRESA-N 464.353 3.910 0 40 JHAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(OC)ccc4OC)c32)c1 49543270 WBNBKWVMCJHXNE-MRXNPFEDSA-N 452.463 3.684 0 40 JHAB biogenic CCN(CC)c1nc2nc(SCC(=O)Nc3ccccc3C(=O)OC)n(C(C)C)c(=O)c2s1 65319431 UJKRQYYJGWTPCH-UHFFFAOYSA-N 489.623 3.798 0 40 JHAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2 89532551 NNUSSVHMEKVPJS-AAUBKWPISA-N 472.611 3.978 0 40 JHAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 100421063 CMSWWTUWXJFMDN-TZKYFUQOSA-N 458.489 3.653 0 40 JHAB COc1ccc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2c1 222847963 JEKSPUDWNNDJPM-UHFFFAOYSA-N 460.577 3.824 0 40 JHAB O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223069801 RDIAANAONOUMDO-XMMPIXPASA-N 450.966 3.631 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cccc(N3CCCC3=O)c2)cc1OC 223419251 PMHGMMBRUKUXAV-JWGURIENSA-N 489.528 3.511 0 40 JHAB O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223434057 BIHXXEKNPSWXKC-RUZDIDTESA-N 466.965 3.988 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSCc1ccccc1C 224131942 ZOAAXERQSJFUTM-UHFFFAOYSA-N 476.664 3.770 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 224626031 UUPDPGDKRHLGLM-IBGZPJMESA-N 494.057 3.665 0 40 JHAB C[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224665753 PBZSCAKDEILKPP-SFHVURJKSA-N 464.031 3.797 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)ccc21 225151874 MSOCAGPXZMVEMH-UHFFFAOYSA-N 496.010 3.571 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225221277 QSSDOQAKYNUXKL-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1NS(C)(=O)=O 225477680 WQZAVAKZIQOHLU-FCHUYYIVSA-N 485.635 3.594 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1ccc(Cl)cc1 225757564 ONWCYAKTFFMTNK-UHFFFAOYSA-N 450.988 3.724 0 40 JHAB CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 245380205 UDDQDGZSEXDIBX-NPPFBWRTSA-N 488.606 3.603 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 261013029 UROXIDGIHOOZGJ-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3C)C2)c1 408552703 NAOXRUZFPOEPNK-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1NC(=O)c1ccccc1F 408557535 NJPAWPWEAZBEHF-UHFFFAOYSA-N 487.528 3.737 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 408644638 HIVUOKLVPNXCDQ-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 408646129 VONZGUYASZRRKT-WTQRPAJMSA-N 496.563 3.819 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1C 408666467 PSGOJRUQTXLRPO-SXSPYAJSSA-N 460.530 3.942 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 408670937 XSWKVEWSNQJQQP-IBGZPJMESA-N 482.533 3.577 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)cc1C 408671157 SWSPQWAWDQKVAG-LEOXJPRUSA-N 460.530 3.942 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(=O)OC)c(C)c2)cc1 408675442 ZBCRKOGUFMADCJ-UHFFFAOYSA-N 498.557 3.999 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408814901 SNBFYBUVKSNIPN-CVGPFBNFSA-N 480.561 3.725 0 40 JHAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1C 409346906 LTPDXXSHRJUFTR-JKIFEVAISA-N 450.008 3.747 0 40 JHAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)C1 511903881 UAQHYSXYPRDYNN-QGZVFWFLSA-N 468.504 3.763 0 40 JHAB CN1CCCCCCN(C(=O)c2ccnc(N)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582337 STGXEHXANZJKTQ-GGAORHGYSA-N 450.583 4.142 0 40 JHAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NC2CCC(F)(F)CC2)[nH]1 2332241938 NYGOEDNXZNJUGE-YVNJGZBMSA-N 460.569 3.850 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C(=O)OCC)n1 682252 AOIHBBRYEZFXQT-UHFFFAOYSA-N 461.474 3.940 0 40 JHAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1 896113 OALABGSSVGINON-ZEQRLZLVSA-N 459.498 3.852 0 40 JHAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 896462 COLIBZWHAXKWLP-UHFFFAOYSA-N 463.494 3.970 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 1303917 GMGQQAJODBDOAJ-LJJBLSSYSA-N 473.529 3.914 0 40 JHAB CCc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1 1376320 FTHIOYGIPCQJDM-RUZDIDTESA-N 459.550 3.881 0 40 JHAB CCOC(=O)C1=NN(c2ccccc2F)C2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(C)cc3)N12 2181130 HLOQQIJCYQRHBY-HXUWFJFHSA-N 450.470 3.691 0 40 JHAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)NCCc4ccccc4)n3n2)n1 2969169 OLZQBVRMOMWDJG-UHFFFAOYSA-N 485.617 3.785 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccccc1C(F)(F)F 3274978 RJBXTFGHKDRRLI-UHFFFAOYSA-N 489.427 3.878 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cc1 3309474 LHURHTPSJJCWLW-UHFFFAOYSA-N 465.487 3.790 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n2C(C)C)cc1 3376720 BZMDTXONTRAVQI-UHFFFAOYSA-N 471.608 3.915 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 6631636 AXSYHGKYXOJTOW-NRFANRHFSA-N 499.015 3.724 0 40 JHAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cccc(C(F)(F)F)c1 8790493 CWRXHXCKXXJRIN-UHFFFAOYSA-N 471.482 3.588 0 40 JHAB Cc1ccc(-c2noc(CCC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)n2)cc1 8862258 VKWTZMCDWJXWBF-UHFFFAOYSA-N 481.512 3.504 0 40 JHAB CC(C)CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCS(=O)(=O)C1 8895367 CUFDBAFOGXFNSG-KRWDZBQOSA-N 487.651 3.525 0 40 JHAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc2c(c1)OCCO2 9253067 GMFXRQCYNSWKHJ-KRWDZBQOSA-N 464.543 3.700 0 40 JHAB CCCCc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2cccs2)cc1 9285691 AQYUOUWBBDONPZ-KRWDZBQOSA-N 490.676 3.734 0 40 JHAB 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JOFYGOZFDAGKHL-UHFFFAOYSA-N 464.543 3.850 0 40 JHAB C[S@@](=O)c1ccc(C(=O)OCc2ccc(COC(=O)c3ccc([S@@](C)=O)cc3)cc2)cc1 9747949 OTBVUEAWALXYSH-ACHIHNKUSA-N 470.568 3.875 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1CCc1ccc(F)cc1 9748974 XIABFBLCZCPNCP-MHZLTWQESA-N 491.519 3.865 0 40 JHAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)C1=O 9789286 TVSDGVDZQRPJLW-WXVAWEFUSA-N 486.528 3.823 0 40 JHAB COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@H]1c1cc2c(cc1OC)C[C@H](C)O2 10355744 HDFLAXTXGIUZTF-XMHCIUCPSA-N 454.548 3.910 0 40 JHAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10372114 GIBTWKXJVFPBRY-UHFFFAOYSA-N 496.029 3.600 0 40 JHAB Cc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)sc2nc3n(c(=O)c12)CCCCC3 11062197 WGDDDXKZFIVHLR-UHFFFAOYSA-N 491.472 3.610 0 40 JHAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1OC 11167231 QTKNNLILGNPWSV-UHFFFAOYSA-N 494.447 3.805 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)cc1 12526469 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3.913 0 40 JHAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506683 YZPIHHFYVMCVOY-XMMPIXPASA-N 479.533 3.834 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)n3cccc/c3=N\C3CCCCC3)ccc2Cl)C[C@@H](C)O1 14014031 IQBOMHUOBQVASY-BVOITMHDSA-N 492.041 3.861 0 40 JHAB CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccc(OCCC(C)C)cc1 14163508 AWYMFXQWJIYKFY-HXUWFJFHSA-N 474.583 3.820 0 40 JHAB CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc(Cl)cc1Cl 14163516 PJBSNBPCQVFIDG-HNNXBMFYSA-N 457.339 3.702 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccccc2)CC1)c1cc(Cl)ccc1Cl 14398327 QEAASICXHMGPSI-UHFFFAOYSA-N 484.449 3.884 0 40 JHAB CCc1[nH]c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1C(=O)OC 15762178 NBFOIYRGEQENAH-UHFFFAOYSA-N 458.868 3.702 0 40 JHAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21 16033859 SQGDFTCDZPGDGK-NLJXWPIHSA-N 451.526 3.833 0 40 JHAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1OC 16959902 YQATWGDBKCSGNI-UHFFFAOYSA-N 485.462 3.885 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCCCCC3)c12 16992909 PDLCGRZJTUGEPK-IBGZPJMESA-N 452.580 3.783 0 40 JHAB COc1cn(CC(=O)Nc2cc(C)ccc2C)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 17026381 FOROTSKQVSGDDO-UHFFFAOYSA-N 478.568 3.574 0 40 JHAB O=C(C[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)NCc1ccccc1 19962039 XJTWGLUCICTMEY-NRFANRHFSA-N 454.486 3.559 0 40 JHAB COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235741 AVSBOTOTNGWIBX-UHFFFAOYSA-N 480.586 3.792 0 40 JHAB Cc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 20455703 GTNYNMMYBZUCCN-YADARESESA-N 450.560 3.970 0 40 JHAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1 20488056 WJMRLIZFPFIWHB-UHFFFAOYSA-N 464.522 3.523 0 40 JHAB COc1ccc(C(=O)OCC(=O)N(C2=CCCCC2)C2CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 22041855 RKJSCTPCNGRPAZ-GOSISDBHSA-N 490.622 3.864 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(-c2ccco2)nn1-c1ccccc1 22190891 MGBRTRKPEZDIOP-UHFFFAOYSA-N 478.530 3.875 0 40 JHAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)cc1 22384290 NQRAUOVLORFKDV-UHFFFAOYSA-N 471.517 3.655 0 40 JHAB CCOC(=O)[C@H]1CCCN([C@@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)C1 22853433 XNQYVTZEMHAZQJ-LPHOPBHVSA-N 458.584 3.822 0 40 JHAB COc1ccccc1N1CCN(c2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)CC1 23139906 ZRTYEXZYUJGXPQ-UHFFFAOYSA-N 477.562 3.882 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1)c1ccc2c(c1)C(=O)c1ccccc1-2 23695705 IIPKVGCFTLNZKY-UHFFFAOYSA-N 460.433 3.991 0 40 JHAB COc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)cs2)cc1 23967742 GTANSHSDVVRPCP-QHCPKHFHSA-N 451.504 3.557 0 40 JHAB O=C(c1cccnc1Sc1ccccc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 25906560 FGRMGIMFIQNZBY-UHFFFAOYSA-N 459.618 3.877 0 40 JHAB CC[C@]1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccccc5OC)cnc4c3cc2CO1 32070454 IRRYLGVEVIOVHR-XMMPIXPASA-N 464.547 3.895 0 40 JHAB CN(C)CC(=O)N1CCN(c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)CC1 32823954 DOGMSDZFMWAMCW-UHFFFAOYSA-N 478.666 3.554 0 40 JHAB O=C(CSc1nccc(O)n1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 34888837 RTDNQALIGVMMIR-UHFFFAOYSA-N 454.577 3.783 0 40 JHAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 35400012 LPUSOMPELPQMNE-VXKWHMMOSA-N 462.937 3.523 0 40 JHAB Cc1ccc(C)c(-c2cc(NC(=O)CN3CCN(c4ncccn4)CC3)n(-c3ccccc3)n2)c1 35400243 FADGLDSCPYHIHK-UHFFFAOYSA-N 467.577 3.707 0 40 JHAB O=C(CSc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)s1)NCc1ccco1 36705344 CIWUGEUFDSDYJY-UHFFFAOYSA-N 493.614 3.655 0 40 JHAB C[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 39577232 IGRVQKYUOYSWCX-RYUDHWBXSA-N 459.351 3.788 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1 57491342 QHPBJRSHFMQHTH-UHFFFAOYSA-N 455.923 3.905 0 40 JHAB CNS(=O)(=O)c1cc(-c2nn([C@@H](C)C(=O)Nc3ccc(C)cc3)c(=O)c3c2CCCC3)ccc1C 64580151 IZDCVDRAUPYRIU-SFHVURJKSA-N 494.617 3.514 0 40 JHAB CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@H](c3ccco3)N(C)C)cc2)c1C(F)(F)F 65565155 WDJYENBPYOEWCR-QGZVFWFLSA-N 464.444 3.694 0 40 JHAB COc1cccc(N2C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)c3sc(=O)n(C)c32)c1 66089862 JXOVXOLSRGHGCU-INIZCTEOSA-N 456.520 3.682 0 40 JHAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C)c(Cl)c2)c1=O 67205388 PZKBUKKXCZXFIW-UHFFFAOYSA-N 469.950 3.882 0 40 JHAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)NCc2ccccc2OC2CCCC2)c1 71818927 JXSIKMVMEYDTRR-UHFFFAOYSA-N 465.579 3.797 0 40 JHAB COc1ccc([C@@H](C[C@H](O)Cc2cc(OC)c3c(c2OC)OCO3)NC(=O)c2ccccc2)cc1 78546955 UEQKOFSABRCHGN-IFMALSPDSA-N 479.529 3.906 0 40 JHAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 89633453 HHXZBKUNDNNLST-XMMPIXPASA-N 485.556 3.960 0 40 JHAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccn3)[C@@H]2C(=O)N1c1ccc(Br)cc1 100733340 PXQSRQFGAHTJNW-UFYCRDLUSA-N 450.292 3.895 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)cc1 138967647 JQJJAOZYBNSGHR-UHFFFAOYSA-N 497.569 3.998 0 40 JHAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 144896327 PRXXJFVCBBFOOA-JOCHJYFZSA-N 471.557 3.990 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]31 217575661 LGSCZYAJYQFHDG-DWIKVQACSA-N 467.308 3.721 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(OC)cc3)C2)cc1C 222591868 GFPLQXQKHXQZDF-AZUAARDMSA-N 460.596 3.680 0 40 JHAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223195964 MSWNZTPJRMEYRV-JWQCQUIFSA-N 477.634 3.576 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223225507 IIGMXYFECMBBGP-QFIPXVFZSA-N 491.629 3.542 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1)c1ccccc1 223286779 LFZBRBWNJVRWBZ-UHFFFAOYSA-N 478.968 3.763 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223719359 VNKXYZMMFKDLDP-QFIPXVFZSA-N 491.629 3.624 0 40 JHAB CC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)s1 223828815 RGCJVUWUFYKSGG-UHFFFAOYSA-N 473.580 3.847 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1cc(Cl)cc(Cl)c1 224735604 MQLDNXRDVFJYJU-UHFFFAOYSA-N 459.395 3.873 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224755422 BLCMDEXMIUWIBZ-IBGZPJMESA-N 494.057 3.666 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224842192 TYQKEQXTDVPQBR-LJQANCHMSA-N 494.057 3.684 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224874672 WHBSEKRMZQOVPX-FQEVSTJZSA-N 491.629 3.624 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)c1 224916800 HXTKQNPBFGXMIF-UHFFFAOYSA-N 455.374 3.951 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3ccccc32)cc1 225473238 JQINWWCAOIVAAW-DEOSSOPVSA-N 480.586 3.789 0 40 JHAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1 225588025 SBCDUHXVRVUEBV-GOTSBHOMSA-N 467.570 3.670 0 40 JHAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 248290887 STTYUPQSVOGDFK-ZRNYENFQSA-N 480.362 3.943 0 40 JHAB CC(C)n1nccc1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257251620 JRLXJIXGYZDSKH-VWLOTQADSA-N 489.016 3.668 0 40 JHAB CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 257316741 VGUJAMNPWPMSEF-AREMUKBSSA-N 469.532 3.847 0 40 JHAB Cc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)OCCO3)CN2S(=O)(=O)c1ccccc1 260836431 PJXUAHBBOSCUJA-IQGLISFBSA-N 494.569 3.600 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1 408579460 NPOZDZJCIXILGR-QGZVFWFLSA-N 481.936 3.928 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)CC1=O 408643325 RGCLQMKEZWMYIH-VNRYTLISSA-N 472.541 3.909 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 408652401 CMKMUFHSEUSTFT-OALUTQOASA-N 452.894 3.900 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c(C)c2)CC1=O 408670512 SMLVPRAIKFTDNV-VMMOAZFZSA-N 472.541 3.964 0 40 JHAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2ccc(I)cc2)CC1 409022477 PQELDXYNYUHPLV-UHFFFAOYSA-N 494.329 3.799 0 40 JHAB Cc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1C 409026751 XAMWJKFHMSJDOV-UHFFFAOYSA-N 459.008 3.912 0 40 JHAB CCOc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 409026791 YJVOUTWNWPQYGV-UHFFFAOYSA-N 475.007 3.693 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409061518 DXEKOPJJMIHWFO-UJYVDFKESA-O 478.956 3.682 0 40 JHAB CCOCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 409113743 FEOYIOZAUUUHAS-UHFFFAOYSA-N 466.625 3.545 0 40 JHAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409144594 KWEAIVIENOAFSQ-JCMHNJIXSA-N 481.574 3.985 0 40 JHAB O=C(C1CN(c2nc3ccc(F)cc3s2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 585251329 SUQJNRJGDQNVDA-UHFFFAOYSA-N 465.476 3.634 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 587997500 MMFVUOSYSCQLQX-HSZRJFAPSA-N 453.498 3.821 0 40 JHAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 641966419 WRZKIWYENBHVLG-STHPQGGCSA-N 456.564 3.813 0 40 JHAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)Nc4cccnc4)CC[C@H]2CC(=O)N3)cn1 1534646239 FIUKQUFIPHGWOI-OALUTQOASA-N 460.538 3.763 0 40 JHAB COc1ccccc1Oc1c(NS(=O)(=O)c2cccc(C)n2)nc(-c2ccncc2)nc1OC 1569989289 PORDFICKGCHGMP-UHFFFAOYSA-N 479.518 3.852 0 40 JHAB COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1 976380 SWCRQIVAZDLWOP-UHFFFAOYSA-N 459.531 3.773 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC 1072156 ULGPUAVFSLPFJO-UHFFFAOYSA-N 458.458 3.913 0 40 JHAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1ccc(F)cc1 2304231 XCPKZBSBYUPCJH-UHFFFAOYSA-N 489.532 3.569 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2Cl)c1 3276282 AZNIFXYNXIQCGV-UHFFFAOYSA-N 472.950 3.638 0 40 JHAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)NCc1ccc(Cl)cc1 3286410 BMPXBKXMSUAAPX-UHFFFAOYSA-N 476.916 3.652 0 40 JHAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccc2c(c1)OCO2 3335892 CGBHQKVXVWGMLP-UHFFFAOYSA-N 489.557 3.720 0 40 JHAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCCCC3)nc1[C@H]2CC(=O)O 4222313 FSWORARVMAVVHT-CUBWWMDSSA-N 450.601 3.552 0 40 JHAB biogenic,in-vitro CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6481336 HGEMKBUAJGERLV-INIZCTEOSA-N 496.008 3.881 0 40 JHAB Cc1csc2nc(COC(=O)c3ccc(NC(=O)[C@@H](C)Oc4ccccc4)cc3)cc(=O)n12 8606915 RSYPOORRQIWVOR-MRXNPFEDSA-N 463.515 3.827 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cc(Cl)c2c(c1)OCCCO2 8939297 MCVOEFDKHLZDDJ-UHFFFAOYSA-N 493.025 3.925 0 40 JHAB Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)ccc1Br 8982574 OMKNGJRXTYSLTD-LJQANCHMSA-N 450.720 3.817 0 40 JHAB COc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 8986930 PTUSUISRVRQXPQ-UHFFFAOYSA-N 452.960 3.705 0 40 JHAB C[C@H](NC(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccc(-c2ccccc2)cc1 9050930 NRDNUQLPHYXBMR-DLBZAZTESA-N 471.604 3.683 0 40 JHAB C[C@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc2c(c1)OCCO2 9182433 NNQASCKCIZGQJA-DOTOQJQBSA-N 472.925 3.534 0 40 JHAB COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 9192851 SJNNXAHIOURDFE-ULJHMMPZSA-N 470.529 3.710 0 40 JHAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 9203921 SKLSFFPZUHIJRI-UHFFFAOYSA-N 451.548 3.761 0 40 JHAB O=c1[nH]c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2scc(-c3ccccc3)c12 9256729 GLMPLVMQWDJRJS-UHFFFAOYSA-N 499.639 3.965 0 40 JHAB COc1ccccc1CNc1nc(-c2cccnc2)nn1C(=O)Cc1ccc(OC)c(OC)c1 9288924 FUVISBJMMYGQOQ-UHFFFAOYSA-N 459.506 3.861 0 40 JHAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1 9337637 XRZHWJLNUFGYSL-SFHVURJKSA-N 456.593 3.891 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3Cl)N2c2ccccc21 9340929 YJYDSMJKSIHBNT-GAPYXRSYSA-N 476.960 3.977 0 40 JHAB O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 9347773 FGEOCSYRRBCKGJ-FHWLQOOXSA-N 484.940 3.741 0 40 JHAB Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n(C)c12 9393683 BWUFXAUGWCIHDO-KUEXCRODSA-N 457.621 3.956 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)n1 9419300 ARQGOZGHFNXYHB-UHFFFAOYSA-N 470.547 3.948 0 40 JHAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccccc1C(=O)NCc1ccco1 9448782 BTPIGFNPKHUEIX-UHFFFAOYSA-N 478.486 3.719 0 40 JHAB O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9494469 DLYWBGCQOCOLQZ-DWXRJYCRSA-N 494.569 3.684 0 40 JHAB Cc1nn(C(=O)c2ccccc2Br)c(C)c1S(=O)(=O)N1CCc2ccccc2C1 9569718 AGEJTTCDYHGOQQ-UHFFFAOYSA-N 474.380 3.698 0 40 JHAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9595276 HDPOCSFVXLLBOI-UHFFFAOYSA-N 490.988 3.569 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NCCc3ccc(F)cc3)C2=O)cc1C 9633630 DARAKFKJQKOPKU-HHHXNRCGSA-N 459.521 3.597 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1cccc(C)c1C 9726280 YCINYDZFYDCCPI-UHFFFAOYSA-N 469.596 3.922 0 40 JHAB COc1ccccc1CNC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1 9751109 RFALQRHEIZLLFZ-QGZVFWFLSA-N 479.558 3.739 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)n2CC)NC(=O)N[C@H]1c1ccc(OC)cc1 9883927 XQUHZMLWPBPEPB-NRFANRHFSA-N 493.589 3.937 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1C)c1c(C)cc(C)cc12 9925784 MHMADYGZIALVDG-RUZDIDTESA-N 480.590 3.583 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1ccc(F)cc1Cl)n2CC(C)C 10071890 PWQZOFKYXCWBDZ-UHFFFAOYSA-N 478.952 3.811 0 40 JHAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3C[C@H]2C)cc1 10327109 PYEQOEXASJGTNN-QGZVFWFLSA-N 464.543 3.794 0 40 JHAB CC(C)CN(C(=O)CNc1ccccc1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 11618869 OLBDGTRYSYPEKO-UHFFFAOYSA-N 497.599 3.935 0 40 JHAB CCOC(=O)C[C@H](NC(=O)CSc1nnnn1-c1ccc(Cl)cc1)c1ccccc1Cl 12413233 WUDJUYCIPODBIM-KRWDZBQOSA-N 480.377 3.872 0 40 JHAB CCn1c(CSc2nnc(COc3cccc(C)c3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 12427034 UAKCHWOMUZBTKF-UHFFFAOYSA-N 487.607 3.869 0 40 JHAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1 12566995 YVWYXYFFUAXBSM-XMMPIXPASA-N 468.557 3.534 0 40 JHAB CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 12737027 OPPVSLLCQUVJGU-UHFFFAOYSA-N 451.451 3.579 0 40 JHAB COc1ccc(-c2nc(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)co2)cc1 12775396 KPVKOAFNCVIHAJ-HXUWFJFHSA-N 476.938 3.900 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCc1nc(-c2ccccc2)no1 12812113 NYEWZSOJMWYFEI-UHFFFAOYSA-N 484.578 3.881 0 40 JHAB CC(C)CCNC(=O)[C@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13031301 PJRRDQOAPLOWKJ-SANMLTNESA-N 473.577 3.999 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 13114755 LJOWXQYPOHTMKH-GOSISDBHSA-N 499.662 3.812 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13498772 VBKBLJPPBPUEKD-XMMPIXPASA-N 494.571 3.708 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1 14247187 NHXDGMGHNHMAPD-FQEVSTJZSA-N 497.640 3.646 0 40 JHAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)S(C)(=O)=O)cc1 15019662 RIZUDEUMJYFGTK-UHFFFAOYSA-N 487.651 3.746 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(Br)o2)c2ccco2)cc1 15781162 MHYVTELSQUIQIO-INIZCTEOSA-N 454.298 3.589 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)c1 16349638 XNLYBASPVRNCSK-NDENLUEZSA-N 459.458 3.793 0 40 JHAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1cccs1 16699881 YPDMKEUGXXGBBD-BAPRJRNISA-N 465.383 3.777 0 40 JHAB COc1cc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)ccc1OCc1ccccc1 16733872 KMDLBGRSUONNHY-RZZUAFPKSA-N 499.548 3.799 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16740704 PYLNQBYANVIWKY-WLGHQHAYSA-N 476.598 3.930 0 40 JHAB C[C@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)NC(=O)NC1CCCC1 16792855 HBGHOBLFBYOKIO-HNNXBMFYSA-N 487.553 3.870 0 40 JHAB COc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)cc1OC 16959970 WWHMTCKDFCIRLO-UHFFFAOYSA-N 471.926 3.923 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 19860758 UHRALRYDSVUXPP-MRXNPFEDSA-N 452.960 3.538 0 40 JHAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1C 19973048 YEPIENPCDDYHTI-DEOSSOPVSA-N 489.599 3.937 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)c(F)c1 20018701 NFAGSIFCPJMZIX-UHFFFAOYSA-N 499.583 3.665 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc(C)cc1 20455639 IUIAIXOAOXXPFX-GOSISDBHSA-N 486.375 3.633 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1OC 20461093 RQPVLGJJOANCIP-AWEZNQCLSA-N 452.960 3.633 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1Cl 20494325 VBVNBTHCZOCSHN-UHFFFAOYSA-N 482.961 3.836 0 40 JHAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 21470673 WEVWRKQBMSSUOW-LKUPDRCFSA-N 466.342 3.894 0 40 JHAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@H](CCc3ccccc3)C2=O)cc1 21548599 VHMOCVHHLNSZQN-RSXGOPAZSA-N 496.567 3.926 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)cc1 21657143 ROGZFDANCYDPPO-UHFFFAOYSA-N 477.590 3.711 0 40 JHAB CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2CC)sc(C)c1C 22747992 JKOHTWSPMPXNNR-CXUHLZMHSA-N 489.623 3.514 0 40 JHAB COc1ccc(CCn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1OC 22929999 FDIZARDLPZJYKK-SANMLTNESA-N 494.615 3.722 0 40 JHAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1cccnc1N1CCOCC1 22991142 MWLFGTGEVJDYKS-UHFFFAOYSA-N 453.546 3.760 0 40 JHAB CC(=O)Nc1cccc(-n2c(SCC(=O)Nc3ccc(C(=O)N(C)C)cc3)nnc2C2CC2)c1 23139633 QCYICJFPGNUHHK-UHFFFAOYSA-N 478.578 3.536 0 40 JHAB Cc1c(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cccc1C(=O)N1CCc2sccc2C1 26408064 BROKXBNVHTVTEO-FDDCHVKYSA-N 455.605 3.648 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 29343090 IBKNYKPHYFQGED-UHFFFAOYSA-N 450.560 3.966 0 40 JHAB CN(CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(Cl)cc1Cl 31053475 DKIAVSPDJDYPGH-UHFFFAOYSA-N 459.395 3.525 0 40 JHAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)NCCN1CCc2ccccc2C1 32579026 WQGYVLYBOLRZBW-UHFFFAOYSA-N 454.530 3.957 0 40 JHAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2CN(C)C2CCCCC2)C1 32916138 VFXGDGLUTHSHLA-NRFANRHFSA-N 487.670 3.830 0 40 JHAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Oc3ccc(C(=O)c4ccc(F)cc4)cc3)C2=O)cc1 32962539 OJWJRDWDLRXPSQ-AREMUKBSSA-N 460.461 3.738 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C 39983372 MUEHIYPCFOOFLD-MRXNPFEDSA-N 488.997 3.828 0 40 JHAB COC(=O)c1c(CN2CCN(C(=O)[C@H]3CCCO3)CC2)nc2ccccc2c1-c1ccccc1 39990592 QZYIADNWXWBOMA-HSZRJFAPSA-N 459.546 3.512 0 40 JHAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCCC(C)C)n2)c1 41104862 OYISQGLYLLBGAU-SFHVURJKSA-N 470.595 3.551 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4[nH]c([C@@H]5CCCO5)nc4c3)C2)s1 48333268 FGMZPYGJDVTEIF-KXBFYZLASA-N 474.608 3.824 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccc2O)CC1)c1ccccc1 58170500 MVLOHXRUDQXDPN-HXUWFJFHSA-N 458.562 3.644 0 40 JHAB CCCn1c(CCC(=O)N(c2ccccc2)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 68709130 SUCOCOVLMLAUSO-UHFFFAOYSA-N 498.649 3.841 0 40 JHAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCCN(Cc2ccc(C)cc2)CC1 69415530 ZUWOGQAZJXZNDU-QHCPKHFHSA-N 470.013 3.996 0 40 JHAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccccc1C(F)(F)F 139115439 MBHFMQOGFHLVMF-CHWSQXEVSA-N 463.460 3.622 0 40 JHAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 170612471 BBNFSWHWBFQHPY-UEIUGJDPSA-N 494.569 3.959 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=S)S[C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3=O)CC2)cc1 215761130 GMKQHAKDVATXSR-JOCHJYFZSA-N 481.643 3.978 0 40 JHAB COc1ccccc1N1CCN(C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)CC1 222704262 XJWXYVDNMLIISY-UHFFFAOYSA-N 480.030 3.552 0 40 JHAB Cc1cccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 223709847 BEMSPSZFRXWRKG-UHFFFAOYSA-N 464.893 3.628 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCCC4)cc3)Oc3ccccc32)cc1 224926011 JQKUVCYMZYIBSB-VWLOTQADSA-N 493.585 3.890 0 40 JHAB COC(=O)c1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1C 224939468 JUZBAMBIAFLNQJ-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225112527 OZQNDMJZEIZCFY-HSZRJFAPSA-N 487.666 3.711 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cccc(C)c2C)cc1 225247059 DWTIOMQDSGICAB-OAQYLSRUSA-N 480.586 3.763 0 40 JHAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cccc(Cn4cncn4)c3)n2)nc1 257245444 IPOAEBQKGUVICF-QHCPKHFHSA-N 467.533 3.654 0 40 JHAB CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccc(Cl)c(N3CCCCC3)c2)C1 257265832 MANMTQGBBTVELZ-RUZDIDTESA-N 455.002 3.988 0 40 JHAB CN([C@H](C(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccccc1)S(C)(=O)=O 260816669 YPRZCUPKDUUUFY-SFHVURJKSA-N 461.436 3.976 0 40 JHAB CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12 261136417 MDIWBYRNTPTYQI-QAQDUYKDSA-N 471.631 3.528 0 40 JHAB in-vivo COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Cl)ccc21 408580021 POSGJCSGQNYFBJ-UHFFFAOYSA-N 483.739 3.687 0 40 JHAB C[C@H](Oc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)C(=O)N1CCOCC1 408586447 ADOKDMPAOQCCPO-QFIPXVFZSA-N 494.613 3.704 0 40 JHAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1cccc(Cl)c1 408614847 IUVOYKKLMAGYCY-MRXNPFEDSA-N 467.909 3.620 0 40 JHAB Cc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 408618563 KCARPOZQNQZMCR-UHFFFAOYSA-N 469.950 3.829 0 40 JHAB COC(=O)c1c(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)sc2c1CCC2 408621052 NXXBCMVPBILBHK-UHFFFAOYSA-N 458.561 3.581 0 40 JHAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408663867 PBDQRFMDMJILGQ-BFDANITOSA-N 474.513 3.582 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c(C)c1 408664214 OCJNCHOVJCEVGD-WTQRPAJMSA-N 496.563 3.819 0 40 JHAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408668703 VIAHBSFQMKJXQL-FQEVSTJZSA-N 466.534 3.523 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408674121 YKZKNDLVKSXXDL-KLCOADPKSA-N 470.525 3.573 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl 408828668 LTEPHTDPSHKRCY-VLOXRPPESA-N 482.989 3.769 0 40 JHAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3ccccc3C)n2C)c1 409157722 VPTWYWHCWHPSCE-UHFFFAOYSA-N 481.622 3.981 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 409348087 OZNPKTBONLWXGU-MLGOLLRUSA-N 470.426 3.839 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1C 409379241 WBSBJRZZPDQCRH-UHFFFAOYSA-N 454.504 3.850 0 40 JHAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1OCCn1cc(C)cn1 585273225 YMHJESOSQSSNBO-AREMUKBSSA-N 451.567 3.685 0 40 JHAB CC(=O)N1CCCN(C)CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)Cc2ccccc21 643554186 MRMKHZRICASUBA-UHFFFAOYSA-N 486.012 3.761 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cc3cccnc3)Cc3ccccc31)N2Cc1cccnc1 2037942959 RTUVQGSFXBKEJY-SXOMAYOGSA-N 483.616 3.838 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 927824 OJDJWICLNHKGBI-UHFFFAOYSA-N 466.545 3.774 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)c3ccccc3)c2C(=O)c2ccccc2)cc1 2787084 QONYANCHWXUFNG-UHFFFAOYSA-N 482.496 3.556 0 40 JHAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)NCc1ccc(F)cc1 3343949 ACOCEYAVSIZMCT-DEOSSOPVSA-N 491.494 3.647 0 40 JHAB Cc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)c1 4620396 VKOKAEVZTKWERK-UHFFFAOYSA-N 462.941 3.545 0 40 JHAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1 6283284 GZWWWFOMGJAHBW-HJPURHCSSA-N 462.529 3.532 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(-c3nonc3NC(C)=O)n2-c2ccccc2)cc1 8614902 LMHXOLHSIJPLRH-UHFFFAOYSA-N 463.523 3.569 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N(C)Cc3nc4ccccc4s3)c12 8719527 FQJPSBDCWFGPBO-INIZCTEOSA-N 495.630 3.859 0 40 JHAB CCn1c(CSc2nnc(Cc3ccccc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 8745158 CQAXPCWLGNOKGN-UHFFFAOYSA-N 457.581 3.573 0 40 JHAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O)C12CC3CC(CC(C3)C1)C2 8888015 VLXIXSFNUUMPPU-JKEWHWFESA-N 488.426 3.937 0 40 JHAB CCc1ccc(-c2noc(Cn3nc(C)c(S(=O)(=O)N4CCc5ccccc54)c3C)n2)cc1 9054588 SUJJLHMYRIYEDY-UHFFFAOYSA-N 463.563 3.912 0 40 JHAB CCOc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4C(=O)O)[C@@H]3C2=O)c1 9345315 MXEXZYNIEJUBQB-ZRBLBEILSA-N 458.470 3.835 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)cc(F)c4n3C)cc2)C1 9394155 BOAVNFSHIYLKJS-GCUNECTNSA-N 479.574 3.926 0 40 JHAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9495884 XJBIPFHIOBOQGL-UHFFFAOYSA-N 478.954 3.655 0 40 JHAB O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 9591438 YJUKZNYMAVACEP-IRXDYDNUSA-N 470.403 3.604 0 40 JHAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 9593503 PPJKKHLAZWCMKR-OZSKJFCKSA-N 481.936 3.569 0 40 JHAB CCCCCn1nc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O 9640647 MKKFOJQJCPLMKF-UHFFFAOYSA-N 490.560 3.806 0 40 JHAB CCn1c(CSc2nc3ccccc3o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9790270 NAOWICCIOZGBOO-UHFFFAOYSA-N 458.565 3.511 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1Cl)c1ccc(C)cc12 9925759 GMEQXBIWNCCUAF-QHCPKHFHSA-N 486.981 3.619 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccnc2)cc1 9934088 AMPHHXQUCSQBFO-QHCPKHFHSA-N 486.528 3.933 0 40 JHAB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1Br 9942737 RBDBVAQOJHKMOM-IBGZPJMESA-N 469.343 3.989 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 9953335 UQWYNGOREPUTLZ-UHFFFAOYSA-N 473.639 3.706 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 10278538 DWKCKEOJKICRKQ-UHFFFAOYSA-N 494.057 3.926 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 10361399 RGXGUIQDDADSIM-UHFFFAOYSA-N 487.603 3.770 0 40 JHAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NCCC3=CCCCC3)cc2)c1 10787173 DFILXJARHHVKNI-UHFFFAOYSA-N 466.534 3.876 0 40 JHAB COc1ccc(NC(C)=O)cc1NC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 11656660 MIYXYGSYTXIWKK-UHFFFAOYSA-N 473.595 3.618 0 40 JHAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1F)c1ccco1 12487622 IWEICZBJRUPTPK-RUZDIDTESA-N 489.503 3.828 0 40 JHAB CCOc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 12517179 NFINUYXJZLHYFA-UHFFFAOYSA-N 491.573 3.855 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12529456 YNROKZDVLSOTKH-GOSISDBHSA-N 475.998 3.615 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCCO4)cc2)cc1C 12552541 RHJDFLJKTXUSPN-UHFFFAOYSA-N 452.532 3.805 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c1 12616181 CDCQFRFJWATSNS-OAQYLSRUSA-N 488.606 3.911 0 40 JHAB CCCc1nc(N2CCN(C(=S)NCCCOCC)CC2)c2c3c(sc2n1)CCCC3 12640201 YLIHHNJFCWPJHH-UHFFFAOYSA-N 461.701 3.946 0 40 JHAB Cc1ccc(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1I 12751476 DOBMDQHZIDAFOD-MRXNPFEDSA-N 477.346 3.889 0 40 JHAB O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12820160 XLNIQPYNKCBOPN-GOSISDBHSA-N 490.006 3.553 0 40 JHAB CC1CCN(Cc2nc(NC[C@@H]([C@@H]3CCOC3)N3CCOCC3)c3c4c(sc3n2)CCC4)CC1 12864322 JETZIUDLKNRJKB-CTNGQTDRSA-N 485.698 3.561 0 40 JHAB C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NC[C@H]3CCCO3)C(=O)N21 12882764 SPIVHLTXIBZMJV-DMPWYTOCSA-N 458.518 3.531 0 40 JHAB biogenic CCCCN(Cn1nc(-c2ccc(Br)cc2)oc1=S)[C@@H]1CCS(=O)(=O)C1 12884368 PXHQWMZBTMPXIG-OAHLLOKOSA-N 460.419 3.882 0 40 JHAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc(F)c(F)c5)CC4)c23)C1 13037995 IQDVSDIBBMHHOW-CYBMUJFWSA-N 464.563 3.605 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccccc43)CC2)cc1 13112443 DGTFEOVGUAFVGS-NRFANRHFSA-N 458.605 3.643 0 40 JHAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13114219 PYUQIXSYHYVCHM-UHFFFAOYSA-N 465.506 3.781 0 40 JHAB O=C(COc1ccc(Cl)cc1Br)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13141126 RLXIUROEXYIKTE-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB COCCNC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1 13149072 RMAVOEVHEJJURG-UHFFFAOYSA-N 451.573 3.969 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688456 CSXMPWFETGWJEO-UHFFFAOYSA-N 450.944 3.556 0 40 JHAB O=C(NCCCCOc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 14252817 XFCKJFYPRXPBMP-UHFFFAOYSA-N 450.988 3.716 0 40 JHAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccc2c(c1)OCCO2 15882222 XVDLUMKBLYTNSO-UHFFFAOYSA-N 452.536 3.706 0 40 JHAB C[C@@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)NC(=O)NC1CCCC1 16746970 LVYITLRPIGFRDB-IIBYNOLFSA-N 485.968 3.901 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 19824890 KNDYWLIHRFCNBK-FQEVSTJZSA-N 494.661 3.697 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235805 WPTIDPRBHQWBKN-UHFFFAOYSA-N 458.511 3.985 0 40 JHAB O=C(c1cccc(N2C(=O)CCC2=O)c1)N(CCN1CCOCC1)c1nc2c(Cl)cccc2s1 20742843 CFRASYVEHRFOQX-UHFFFAOYSA-N 498.992 3.582 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1-c1nc(C(C)C)no1 21150982 JALYGVGGIDHIGL-UHFFFAOYSA-N 460.531 3.519 0 40 JHAB Cc1nc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)n(C[C@@H]2CCCO2)c1C 21569062 OQZXSMQEIKFBLG-INIZCTEOSA-N 450.992 3.522 0 40 JHAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)NC[C@@H]1CN(Cc2ccccc2)CCO1 21601414 RXEOKQYKRHLZPK-QGZVFWFLSA-N 476.524 3.758 0 40 JHAB C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 22932268 WECYRBGOWVMNNG-AWEZNQCLSA-N 453.345 3.716 0 40 JHAB COc1cc(C(=O)N(CCN2CCOCC2)c2nc3ccc(C)cc3s2)cc(OC)c1OC 22998384 HKUHKFSFKCYHGU-UHFFFAOYSA-N 471.579 3.610 0 40 JHAB O[C@@H](COC[C@@H]1COc2ccccc2O1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 23473270 KJMNBTFDTVAIRH-CLJLJLNGSA-N 474.601 3.611 0 40 JHAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)COc1ccc(Cl)cc1Cl 23555524 LMTADRFJGMZCQL-AWEZNQCLSA-N 453.322 3.676 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23696224 INJPNRJTKIHRHU-OAQYLSRUSA-N 476.042 3.653 0 40 JHAB Cc1ccccc1CN1CCN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccsc2)CC1 23934724 ZUFLIEVLEKZREL-UHFFFAOYSA-N 477.586 3.810 0 40 JHAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 26115323 MAADQCOOPDNVFD-UHFFFAOYSA-N 475.636 3.975 0 40 JHAB CCCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)c(OC)c(OC)c1 28048233 DMNYEFSDIUOTCH-INIZCTEOSA-N 451.321 3.690 0 40 JHAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C(N)=O)cc2)c1=O 28537304 WCQRQQIUPWXUQZ-UHFFFAOYSA-N 460.357 3.556 0 40 JHAB CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 31157730 GQHHHBATDOXAEP-QRSOWHDESA-N 470.606 3.543 0 40 JHAB biogenic,in-vitro CCCC(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)c(-c2ccno2)c1 31561753 CGUIWXDBHIFQJV-FQEVSTJZSA-N 483.565 3.669 0 40 JHAB in-man CCOc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1CC 33507470 RHLYHACTWYXXEZ-UHFFFAOYSA-N 471.558 3.539 0 40 JHAB O=C(O)c1ccc2c([C@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)cn(Cc3ccccc3)c2c1 36353235 RFLWBVUGGUFOSG-AREMUKBSSA-N 484.556 3.726 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3NC=NN32)cc1Cl 38316031 JBIQTOQITNVXCE-MRXNPFEDSA-N 490.745 3.604 0 40 JHAB O=C(NC(=S)N1CCC[C@H](c2cccnc2)C1)c1ccccc1I 39328387 VPBZBXODEKPGIW-AWEZNQCLSA-N 451.333 3.581 0 40 JHAB O=C(COc1cccc2ccccc12)Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O 40391526 LVBXXKKTSXCQDJ-UHFFFAOYSA-N 480.459 3.548 0 40 JHAB CCc1nc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)sc1C 62606814 ILBBLJGLFRDRGQ-UHFFFAOYSA-N 489.585 3.792 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(C)ccc3C)Oc3ccccc32)cc1 64986234 VIBNVXJJEXILFP-QHCPKHFHSA-N 452.532 3.907 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 77101076 FWVDOFCXNBXTIS-UHFFFAOYSA-N 475.489 3.974 0 40 JHAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3C(=S)NCc2ccco2)cc1 100434021 QXEKIGVGOHNBBK-OALUTQOASA-N 456.568 3.648 0 40 JHAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 101164671 ZXRRTWLJBHHIND-UHFFFAOYSA-N 453.568 3.584 0 40 JHAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)[C@H](C)C1 102738677 AVHQSUKHXDQQSC-GOSISDBHSA-N 464.566 3.811 0 40 JHAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 138780570 ILKMHXKGSFLHSF-UHFFFAOYSA-N 497.729 3.790 0 40 JHAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O 205733855 KQUBCPDATAGXAZ-VZUCSPMQSA-N 479.146 3.905 0 40 JHAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 205758416 IDLYWYCYXLOLKR-CXUHLZMHSA-N 495.294 3.991 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@H](C(=O)O)N1C[C@@H]3C[C@H](C1)Cn1c3cccc1=O)cn2Cc1ccccc1 217546270 ZICYIJHPNSQZML-WXJXEWBDSA-N 497.551 3.795 0 40 JHAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 222627159 PZQGSWMKZAXHMT-GOSISDBHSA-N 460.581 3.865 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccccc32)cc1 222684553 XIJPSBWWIJXNOD-BVZFJXPGSA-N 494.569 3.600 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21 224224181 PBBNOCGTOBRDMQ-NHCUHLMSSA-N 460.596 3.967 0 40 JHAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224270114 GEGBBQHLQDZRJB-SFHVURJKSA-N 483.996 3.906 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 226027276 GIOKYMCFPDNMFB-UHFFFAOYSA-N 486.565 3.659 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 226081778 GTIXVYCXCALCMF-LSDHHAIUSA-N 481.387 3.967 0 40 JHAB CC1=C[C@H]2[C@H]3[C@H](C(C)=C4[C@@H]5OC(=O)[C@H](C)[C@@H]5CC[C@@](C)(O)[C@@H]43)[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@](C)(O)[C@H]23 253591334 PZHWYURJZAPXAN-VKHFJUBGSA-N 496.644 3.802 0 40 JHAB biogenic COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)c3ccccc3)cc2)cc1 257284475 PCWAACRRHHODGE-KAYWLYCHSA-N 471.601 3.629 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(C)(C)Oc2ccc(OC)cc21 260770295 RUAMNINCRVONOM-SFTDATJTSA-N 476.595 3.667 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 260815106 ROZLJCXRQNEYMP-AVRWGWEMSA-N 496.585 3.846 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccccc2)cc1 260842927 YZCKURWFHQLOJD-LJQANCHMSA-N 496.585 3.929 0 40 JHAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl 260926720 JKLGKMWEVUWDGH-LSDHHAIUSA-N 450.988 3.869 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260958023 KSBNYSNDUMJECD-URXFXBBRSA-N 487.666 3.646 0 40 JHAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]12 408641844 DDDOADHXFKJEGL-MMACOIQUSA-N 454.885 3.916 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408643731 RJVAJPQOHBMZKN-SJQPQTGYSA-N 484.552 3.827 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1 408648085 XMCKPRSITQQTSQ-LBPRGKRZSA-N 481.730 3.646 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)c(C)c2)cc1 408674864 KSYBTYGCVSOGDZ-UHFFFAOYSA-N 483.546 3.780 0 40 JHAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 408693349 PMUZHNNUISPEGT-UHFFFAOYSA-N 473.595 3.604 0 40 JHAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccco1)c1ccccc1I 408842265 JUBFEKPGZZJRLQ-UHFFFAOYSA-N 472.238 3.785 0 40 JHAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(Br)cc1OCC(=O)O 409048394 OKWPXZOILUZVAI-NVNXTCNLSA-N 477.336 3.526 0 40 JHAB CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I 409116050 LKDHLBOGRZHEHP-MHWRWJLKSA-N 466.250 3.922 0 40 JHAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409160031 SCIJMITVGCDLHK-UHFFFAOYSA-N 457.987 3.850 0 40 JHAB Cc1ccc(C)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4ccnc4C)c3)CC[C@@H]2O)c1C 643550731 GYWFFRJEIZMYAE-YTMVLYRLSA-N 493.648 3.963 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccccc3C)CCO2)C1=O 643557688 VMIBZXMSFDSYCA-MUUNZHRXSA-N 464.606 3.789 0 40 JHAB CCO[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(CCCN(C(=O)c3cc(CC(C)C)no3)C2)C1 2037873402 HVPDTUYZIZQCMS-NVQXNPDNSA-N 453.583 3.933 0 40 JHAB O=C(CCCc1cn[nH]c1)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 2037905519 VIVUMCYDZRLBPK-UHFFFAOYSA-N 452.599 3.823 0 40 JHAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)cc(C)c1Cl 2037912194 GOSRAESTMKWLJY-HXUWFJFHSA-N 459.896 3.995 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2ccc(C)cc2)cc1Br 654089 NQRRSRYQSKCDMJ-UHFFFAOYSA-N 481.412 3.974 0 40 JHAB CC1(C)C[C@@H](NS(=O)(=O)c2ccccc2)C[C@@](C)(CNS(=O)(=O)c2ccccc2)C1 670919 YDYBLCYOLHCXNT-XMSQKQJNSA-N 450.626 3.528 0 40 JHAB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Br)o1 1926612 ICAJFEITEHJYNO-UHFFFAOYSA-N 480.365 3.970 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 2646919 BOGMCQGBTNVWHO-LJQANCHMSA-N 450.720 3.817 0 40 JHAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 2729906 YKUXZIIWJSABPN-NRFANRHFSA-N 473.485 3.790 0 40 JHAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3023201 GCMBMBLOTKVVRC-UHFFFAOYSA-N 456.495 3.891 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 3363593 OKJBBOGOJBFAFN-UHFFFAOYSA-N 471.362 3.819 0 40 JHAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN(CC)CC)cc2c1 6078253 LUHCPRPVEIKBDF-UHFFFAOYSA-N 481.666 3.930 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccc(Cl)cc3)n1CC)n2CC 8719778 KSDHGHNQEXWDBK-UHFFFAOYSA-N 488.017 3.930 0 40 JHAB Cc1c(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)oc2ccc(Br)cc12 8879142 YEBGTQUBTJNVBS-UHFFFAOYSA-N 499.239 3.833 0 40 JHAB COc1ccc(N2C(SCc3ccc(F)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9060742 QMLKKNXQTGCRMW-IRXDYDNUSA-N 470.975 3.771 0 40 JHAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1OC 9086416 RCQTYPJGIGSTFO-MYCYEZBNSA-N 480.520 3.977 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1Br 9092343 YZLFHNLSNXPUOA-UHFFFAOYSA-N 483.189 3.915 0 40 JHAB CNC(=O)c1ccc(S(=O)(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1 9114396 PQCAPHJAYCOAGG-UHFFFAOYSA-N 486.390 3.729 0 40 JHAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)nc2N)cc1C 9152132 AOIDKTMPYDQFSV-UHFFFAOYSA-N 464.519 3.517 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4cc5ccccc5o4)o3)CC2)cc1 9170220 SVYYKILNJZQYSK-UHFFFAOYSA-N 482.518 3.531 0 40 JHAB Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2s1 9366337 QYTOPORJMWBKAP-OAHLLOKOSA-N 465.984 3.968 0 40 JHAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccccc3F)C2)c1 9380938 DAPFPCFIVREMDT-JOCHJYFZSA-N 491.541 3.876 0 40 JHAB COc1ccc(Cl)cc1NC(=O)C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)cc1 9427119 UXJQETXIYSETOF-GIVPXCGWSA-N 469.969 3.938 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1 9512942 DEZTVBWQQQJMDF-UHFFFAOYSA-N 495.582 3.906 0 40 JHAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9579335 NGXKFJJVKBMNLH-OAQYLSRUSA-N 462.015 3.691 0 40 JHAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NC(=O)NCc1ccco1 9582678 GZZJDSBHFNKQLU-UHFFFAOYSA-N 471.926 3.951 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)c1 9715055 CMIPZFCCWZUAHQ-UHFFFAOYSA-N 451.504 3.512 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1 9740603 PLXDAZWURZIINO-HLIPFELVSA-N 475.636 3.658 0 40 JHAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 9779707 RCHXHBCJGYPXAS-GOSISDBHSA-N 478.599 3.968 0 40 JHAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 9782667 OCFQNVZJENHBID-MRXNPFEDSA-N 489.644 3.664 0 40 JHAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)n3C)cc2C1 9833407 LBNRLTCPOCKDRR-LBPRGKRZSA-N 468.608 3.959 0 40 JHAB O=C(OCc1nc(-c2cccc(Cl)c2)no1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9836797 VKXYRZDGFLHXNO-QGZVFWFLSA-N 482.345 3.940 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O 9949134 ABSAAQCDWJKHRW-QFIPXVFZSA-N 454.870 3.519 0 40 JHAB COc1ccc(N(C(=O)c2ccccc2Cl)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 9971653 OVPVGDLTLSPYKO-UHFFFAOYSA-N 485.949 3.575 0 40 JHAB CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 10126478 SZTCZEXXNNSHFA-UHFFFAOYSA-N 451.401 3.603 0 40 JHAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccc(-n2cncn2)cc1 10276138 HLZIHOBIHQXGIA-QGZVFWFLSA-N 495.992 3.890 0 40 JHAB COc1ccc(OCCOC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 10382162 HRLPJWUIZYQKGO-UHFFFAOYSA-N 477.560 3.583 0 40 JHAB CCOCCCN1C(=S)N[C@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C 11558586 ZURWXDNVNHMNHV-IBGZPJMESA-N 450.511 3.832 0 40 JHAB C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)NC(=O)NC(C)(C)C 11987887 KBJCXXAELNGHJU-OAGGEKHMSA-N 462.620 3.507 0 40 JHAB COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc(OC)c1OC 12361804 MKILFJNROOXFQP-QHCPKHFHSA-N 470.547 3.510 0 40 JHAB CC(C)(C)c1cccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1 12528193 VCYZMXUYYBSJDE-UHFFFAOYSA-N 453.583 3.675 0 40 JHAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 12532918 OOHCYNXWBBSFFB-KBPBESRZSA-N 450.973 3.598 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 12547885 KLJJHEWQYNCCGX-UHFFFAOYSA-N 490.585 3.916 0 40 JHAB Cc1ccc(Nc2nc(N)nc(COC(=O)[C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)n2)cc1 12557437 DYKYADYXHBDFSN-AWEZNQCLSA-N 486.454 3.621 0 40 JHAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12580682 RJVRIQQBHOIFBQ-UHFFFAOYSA-N 478.998 3.648 0 40 JHAB O=C(Nc1ccc(I)cc1)c1ccccc1S(=O)(=O)N1CCCCC1 12811612 GDVMGNVCYKWTNM-UHFFFAOYSA-N 470.332 3.718 0 40 JHAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C 12926871 HNXIYWOVBQBFQE-UHFFFAOYSA-N 469.538 3.954 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCc2sccc2[C@H]1c1ccccc1 12928167 FGQDTZDIMJPNBN-XMMPIXPASA-N 485.631 3.593 0 40 JHAB Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1 13004010 PWFVGDKRUWWBOT-UHFFFAOYSA-N 488.606 3.737 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 13011687 IEJGACWLYGAHGN-HYBUGGRVSA-N 455.624 3.502 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3cccc(C)c3C)cc2)cc1 13038543 RIUUUOVLFUMIGV-UHFFFAOYSA-N 451.548 3.781 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)c1 13164570 WYQBIMCCZQVXRY-MRXNPFEDSA-N 458.458 3.514 0 40 JHAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495621 FDFIWKWVJGZHSW-GMAHTHKFSA-N 462.554 3.749 0 40 JHAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13501203 OKWXQQANZDBRGD-NRFANRHFSA-N 476.537 3.781 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2)C1 13525844 LRUBEKJNSQORKF-CALCHBBNSA-N 455.536 3.760 0 40 JHAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 13673348 DKMDKNPDJHAXIP-UHFFFAOYSA-N 470.422 3.791 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c1CCCC2 14017194 HVQSVARLSYPHES-CQSZACIVSA-N 480.583 3.592 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1 14353553 FLEVYFWKYBBNJJ-UHFFFAOYSA-N 476.957 3.995 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc2s1 15771371 IHXZNLWKALEJTK-UHFFFAOYSA-N 454.895 3.722 0 40 JHAB CCN(CC)CCN(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 16693695 RASZEVNTHAUNMU-UHFFFAOYSA-N 465.424 3.715 0 40 JHAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccc2c(c1)OCO2 16841516 VZDBWCXHZYFAQA-UHFFFAOYSA-N 484.487 3.584 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@H](c2ccccn2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 17243529 RWNOZQMFNNKAOT-JOCHJYFZSA-N 469.505 3.680 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)nnc1C1CC1 19197590 CFYHODKGWAAGCS-IYBDPMFKSA-N 477.656 3.573 0 40 JHAB COc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1C 19797364 YKSRVDATALJTOQ-QHCPKHFHSA-N 492.594 3.648 0 40 JHAB COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004700 CULVSBSGSQYXLO-HSZRJFAPSA-N 480.586 3.927 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1C 20083624 PXHFJOAUICMHHJ-DEOSSOPVSA-N 487.608 3.504 0 40 JHAB O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)C1(N2CCOCC2)CCCCC1 20207931 CHVKKYAYMBMPQF-OAQYLSRUSA-N 455.986 3.857 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1C 20448061 HKINPWLVNICOJL-UHFFFAOYSA-N 460.577 3.516 0 40 JHAB COc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccc(F)cc1 22109332 WXNRVPNYHRWQDD-UHFFFAOYSA-N 451.955 3.862 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1 22520353 SFCGSFVIVHISRN-GFCCVEGCSA-N 489.413 3.567 0 40 JHAB COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)c1 23157920 JPJHLIUSXZYERR-HXUWFJFHSA-N 453.543 3.864 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc3oc(=S)n(CN4C[C@@H](C)O[C@H](C)C4)c3c2)cc1 25462620 GFISAQAFJQPLBW-HUUCEWRRSA-N 463.581 3.840 0 40 JHAB COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 26119957 VICGDITXUZTXRW-UHFFFAOYSA-N 462.637 3.954 0 40 JHAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c1C 32640286 UMPSTVQGZVBXFZ-PMACEKPBSA-N 478.039 3.666 0 40 JHAB COC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 33851740 SCXDRBAMVHBJQG-KSXCTLEASA-N 472.457 3.794 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 35380017 QVJOCDJRNJQOPY-VWLOTQADSA-N 491.613 3.939 0 40 JHAB COc1cc(N(CC(=O)N2CCC[C@H](C)C2)CC(=O)N2CCC[C@@H](C)C2)c(OC)cc1Cl 58265881 ISBHOAFFGWRJTQ-HDICACEKSA-N 466.022 3.681 0 40 JHAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccco5)c(=O)n42)c2ccccc2CC3)cc1OC 58865049 DNTJRZNGPSTWGZ-LWUPDDLQSA-N 470.550 3.929 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 67219011 QWQCBWWGVJLMDL-UHFFFAOYSA-N 490.907 3.822 0 40 JHAB Cc1cc(=O)oc2c3c(cc(OCC(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c12)OC(C)(C)CC3 79188508 FFWIPDNCIPMYOP-AZUAARDMSA-N 468.594 3.965 0 40 JHAB biogenic CC(C)n1cnc([C@H]2CN(Cc3ccccc3)c3ccc(C(=O)N4CCCN(C)CC4)cc32)n1 96156374 YDXRHQRLZZVTQE-DEOSSOPVSA-N 458.610 3.789 0 40 JHAB COc1ccc([C@@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 96336042 XMZHUUWTSPSXHM-NFBKMPQASA-N 467.474 3.514 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(N[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 102286057 BKBGHVFOSLKYEO-NRFANRHFSA-N 485.949 3.893 0 40 JHAB COc1ccc(CCNc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](C(=O)O)(C5)C4)c(=O)c2Cl)cc1OC 217485831 DYUGNECLEKFVCV-ASLRWRTBSA-N 487.984 3.949 0 40 JHAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222538376 CAJDIGHKVURVHW-JKSUJKDBSA-N 463.397 3.828 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223020018 QLVUNYBMRFNIDB-NRFANRHFSA-N 487.666 3.657 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223110435 UNEHSKNMAHLQHW-IBGZPJMESA-N 494.057 3.748 0 40 JHAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)o1 223200891 YFMKRIWHIOVXQJ-DNQXCXABSA-N 492.601 3.735 0 40 JHAB O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223457156 LSMWEAXAAIUGNQ-DEOSSOPVSA-N 470.928 3.737 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NC12CC3CC(CC(C3)C1)C2 223692930 NSFVKVZMWJGAIM-UHFFFAOYSA-N 460.640 3.887 0 40 JHAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224104712 CXZSDYHSFBLTHS-QFIPXVFZSA-N 487.666 3.731 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224327932 KHWJFAQINGCJOR-OAQYLSRUSA-N 494.057 3.666 0 40 JHAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224361986 IUHQRQPHIPJGLW-UHFFFAOYSA-N 471.406 3.730 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225006028 PTIZIJHFKNNUPR-FGZHOGPDSA-N 487.666 3.873 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225484181 HGXMYRQBGGPKPM-IBGZPJMESA-N 494.057 3.665 0 40 JHAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)s2)cc1 225784676 GKMYPTGFSIMOSG-UHFFFAOYSA-N 456.593 3.742 0 40 JHAB C[C@@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012764 LRBIZSYGTCNCDC-OAHLLOKOSA-N 495.634 3.869 0 40 JHAB O=C(O)[C@@]12C[C@@H]3C[C@H](C1)C[C@@](n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2 245232354 TXMQGLINAGKFRT-QVPBRIDRSA-N 468.985 3.603 0 40 JHAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](Cc4ccccc4)NC(C)=O)CC[C@@H]3O[C@H]21 257237593 HHEBRAHWILBPAF-RNEGGKCOSA-N 492.616 3.908 0 40 JHAB Cc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccccc3Cl)o2)nc(N2CCOCC2)n1 257255031 KFUWYQNJUUNKSU-NRFANRHFSA-N 467.957 3.831 0 40 JHAB CC(C)(NC(=O)c1ccccc1F)C(=O)N1C[C@@H](c2cccc(F)c2)[C@@]2(CCCCC(=O)N2)C1 257284299 PCCJCGRBQWUFQO-RXFWQSSRSA-N 469.532 3.528 0 40 JHAB CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)CNC(=O)c4cncc(O)c4)CC3)C[C@@H]21 257317721 VKWSCCPXLDAFLQ-NZQKXSOJSA-N 499.995 3.728 0 40 JHAB Cc1cc(C)n(CCCC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)n1 257341631 ZLFSLPBDXDWZAJ-HSZRJFAPSA-N 489.624 3.656 0 40 JHAB Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3ccccc3I)cc21 408529864 IEKZAOULVAWNEU-UHFFFAOYSA-N 490.345 3.724 0 40 JHAB O=C(O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 408588014 AYMHQWISVHLFRE-VIZOYTHASA-N 483.677 3.798 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2CC)cc1 408597051 ZFVYOKDLMPWXKJ-OAHLLOKOSA-N 499.568 3.836 0 40 JHAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408605369 JXJYSNVWQFZCBK-UHFFFAOYSA-N 463.719 3.516 0 40 JHAB COC[C@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 408618798 GRATUGIEUZYASY-HNNXBMFYSA-N 459.395 3.644 0 40 JHAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]21 408641846 DDDOADHXFKJEGL-XWRIVVANSA-N 454.885 3.916 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 408659181 MGJAEBZYPSUXAP-KRWDZBQOSA-N 472.925 3.832 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1 408659910 TUURPFTUYQFPRI-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3OC)c(C)c2)cc1 408674912 MHRZUGQUUZLIIF-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O 409139017 LGVOHCIWKBJKFC-UHFFFAOYSA-N 475.954 3.576 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 409271697 WAQAEYLHVIJPEW-UHFFFAOYSA-N 454.504 3.670 0 40 JHAB COc1cc(NC(=O)[C@@H](c2ccccc2)N2CCN(C)CC2)c(OC)cc1NC(=O)c1ccccc1 524345735 UDMGFRILIFLZPN-AREMUKBSSA-N 488.588 3.883 0 40 JHAB CCS[C@@H](C)c1noc(CN(C)C(=O)[C@@]2(F)CCN(C(=O)OCc3ccccc3)C2)n1 1525794702 PFUGNYKTRTWEAR-YCRPNKLZSA-N 450.536 3.593 0 40 JHAB Cc1cc(C)nc(-n2[nH]c(C(=O)N3CC[C@H](c4cccc(C(F)(F)F)c4)C3(C)C)cc2=O)n1 1587542888 ZYJWWTOOXDAIEK-QGZVFWFLSA-N 459.472 4.000 0 40 JHAB Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 659181 CLXASRWVHILXCX-HNAYVOBHSA-N 476.459 3.586 0 40 JHAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1)N1CCCc2ccccc21 901008 DXHGSQNUSAKVHK-UHFFFAOYSA-N 498.630 3.983 0 40 JHAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 920098 LWOXIMAGNKWWFO-UHFFFAOYSA-N 480.634 3.685 0 40 JHAB CC1=C(C(N)=O)[C@@H](c2ccc(Br)cc2)N2NC(SCc3ccccc3F)=NC2=N1 958582 BTMWYEKZPFPPDO-QGZVFWFLSA-N 474.359 3.868 0 40 JHAB COCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O 3325861 ALWWDCOZAFVHQD-UHFFFAOYSA-N 452.001 3.783 0 40 JHAB Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(Cc3ccccc3F)n2N)cs1 3445418 JPWGNCGLVSGFLE-UHFFFAOYSA-N 468.583 3.960 0 40 JHAB COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccc(C)cc4)C2)C3)cc1 4237376 PFJPVPFEYJQTFN-AZUAARDMSA-N 450.560 3.640 0 40 JHAB biogenic,in-vitro CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4557010 XJKNQPQTQXKNOC-IILZIBOQSA-N 476.481 3.666 0 40 JHAB O=C(Nc1nnc(-c2ccco2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8724448 BXXKVENVWOGJSB-UHFFFAOYSA-N 452.517 3.802 0 40 JHAB COc1ccc(/C=C/C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 8735848 CHPUPDCNFGPSBT-FYWRMAATSA-N 492.597 3.635 0 40 JHAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1 8832536 JEIPSLYJRGHBHY-UHFFFAOYSA-N 453.436 3.953 0 40 JHAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 8965622 BUFPPHREZBHFCK-UHFFFAOYSA-N 490.585 3.632 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)C3(c4ccc(F)cc4)CCCC3)ccc21 9052145 HPZCTUZXVDTONM-UHFFFAOYSA-N 459.539 3.776 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9154999 RHPIMHAPALHNIF-NZQKXSOJSA-N 469.563 3.938 0 40 JHAB CCOc1cccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)c1 9345547 ZJMZIYJDPZLFNC-SFHVURJKSA-N 452.370 3.677 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1OC 9390950 DSESBEJBCICXSL-UHFFFAOYSA-N 484.622 3.764 0 40 JHAB C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9491708 PSNQTBIMUSRXOL-HNNXBMFYSA-N 479.986 3.725 0 40 JHAB O=C(CCCSc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9492455 NGPXDNHECXIFKG-UHFFFAOYSA-N 489.663 3.819 0 40 JHAB C[C@H](C(=O)N1CCc2ccccc2C1)N1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 9494298 UMCIFSVXEUQCDA-NGOKVRLYSA-N 453.542 3.650 0 40 JHAB CCCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2cc(S(N)(=O)=O)ccc21 9545850 MSVZLSJBFMCEGC-UHFFFAOYSA-N 450.561 3.662 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CNC(=O)C3CCCCC3)cc2)cc1 9586101 LTWNUANEPFFEOO-UHFFFAOYSA-N 481.549 3.516 0 40 JHAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3F)n2-n2cccc2)cc1 9738107 UAOVMFQBFXFANL-UHFFFAOYSA-N 455.490 3.999 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1F 9740882 XJQFFNIJGARFIB-IBGZPJMESA-N 473.931 3.574 0 40 JHAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 9790425 JMFWYTXNSGEZSL-QHCPKHFHSA-N 495.601 3.681 0 40 JHAB CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 9796931 MGGVQLPUIBOMIL-OAHLLOKOSA-N 467.547 3.867 0 40 JHAB COc1ccc(CCN(C)C(=O)[C@H]2CCCN(Cc3cc(OC)c(OC)c(OC)c3)C2)cc1OC 9933449 ZSVFHKDJJXZKOL-NRFANRHFSA-N 486.609 3.643 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128718 CLKJKHJJPUWXGI-NRFANRHFSA-N 472.950 3.655 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)Nc3ccc(Cl)cc3F)n2c1 11181917 UFFFBNGZOQDPSV-GFCCVEGCSA-N 485.994 3.672 0 40 JHAB CCCCCCn1c(S[C@@H](C)C(=O)NC(=O)NC2CC2)nc2sc3c(c2c1=O)CCC3 11321431 PYEUDEOBNGOOAD-ZDUSSCGKSA-N 462.641 3.996 0 40 JHAB O=C(N[C@@H]1CCS(=O)(=O)c2ccccc21)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 11376709 HQGPFDDXZJFPCQ-QGZVFWFLSA-N 468.535 3.783 0 40 JHAB COc1cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(C)c(O)n2)cc(OC)c1OC 11854907 NHBJBOHCWFYCHY-UHFFFAOYSA-N 481.534 3.991 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1)N(C)C 12526214 AFHAQCMJXFRQOL-HSZRJFAPSA-N 485.581 3.976 0 40 JHAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)ccc2C)c1 12604535 PUZYKTMFYXANMU-AVRWGWEMSA-N 498.605 3.543 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)C[C@@H](C)O1 12688164 FZPSNVMNTJWLCA-OKILXGFUSA-N 458.458 3.635 0 40 JHAB O=C(COc1cccc(Br)c1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 12796805 YVXSJEIMLKHIJI-UHFFFAOYSA-N 459.296 3.685 0 40 JHAB C[C@@H](Sc1nc(-c2ccccc2)cs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12810671 NJRWMQMYQBMGCN-QGZVFWFLSA-N 473.645 3.824 0 40 JHAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(I)cc3)n2)C[C@H](C)O1 12995183 NKAVBEPENAKEMO-RYUDHWBXSA-N 457.337 3.609 0 40 JHAB O=C(CCC(=O)c1ccc(Br)cc1)NCC(=O)Nc1ccccc1Br 12998476 CIBLSKMQPPBHAZ-UHFFFAOYSA-N 468.145 3.929 0 40 JHAB CCOc1ccc(CCNC(=O)CSc2nnc(-c3ccncc3)n2CC)cc1OCC 13100673 CTZVEAAWISNDDS-UHFFFAOYSA-N 455.584 3.608 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(=O)Nc3cccc(C)c3C)cc2)cc1C 13109029 GVKNEQDRXTYATJ-UHFFFAOYSA-N 479.602 3.767 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 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COc1ccc(CNC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1 1340123 YZOHCSDVLVUFSW-UHFFFAOYSA-N 480.619 3.968 0 40 JHAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)c1 1413734 UMYDDVQLLJYNMT-GJFKPFFXSA-N 497.576 3.588 0 40 JHAB Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4C)cc3s2)c1C 2162798 KAFOKGMVXCVBMU-UHFFFAOYSA-N 499.647 3.898 0 40 JHAB O=C1c2ccccc2-c2nn(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c3cccc1c23 3231101 QTFSHESIHCGKMQ-UHFFFAOYSA-N 457.511 3.721 0 40 JHAB O=S(=O)(c1ccc(NC(=S)NCCc2ccc(Cl)cc2Cl)cc1)N1CCOCC1 3314179 JAHADNRPQSBCJI-UHFFFAOYSA-N 474.435 3.543 0 40 JHAB COc1ccccc1/C=C/C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3321868 OTGUTLLKDJHALF-RMKNXTFCSA-N 464.440 3.746 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)NCc1nc2ccccc2s1 3427983 APLMUDKYGSSPNM-HNNXBMFYSA-N 466.588 3.594 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1 8399527 QZEWFYBTOGEUEQ-MOSHPQCFSA-N 498.969 3.887 0 40 JHAB Cc1[nH]c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nc1Cc1ccccc1 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470.551 3.664 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](C)C(=O)NC1CCCC1)CC2 9418992 VDUCQOXYRCESMM-UPCLLVRISA-N 469.557 3.947 0 40 JHAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9446673 XKXSSKMZOKVAHE-FQEVSTJZSA-N 462.575 3.556 0 40 JHAB COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 9579087 RCOGOAWKHGNMNT-IBGZPJMESA-N 470.591 3.614 0 40 JHAB Cc1oc2cc(O[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1c(F)cccc1Cl 9603492 SXFJYQCBZNGRDM-UONOGXRCSA-N 493.940 3.632 0 40 JHAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCCO2 9633738 OBBYHMXCAYNZDL-UHFFFAOYSA-N 452.532 3.678 0 40 JHAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9667769 ISGDLJLKQHRELF-UHFFFAOYSA-N 487.965 3.900 0 40 JHAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(C(C)C)ccc1OCC 9761732 GCZMUKNPCMBVES-UHFFFAOYSA-N 486.546 3.699 0 40 JHAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2cccnc2)cc1 9763801 XRRSMVLPBRUCCF-JOCHJYFZSA-N 476.558 3.630 0 40 JHAB Cc1csc2nc(COC(=O)CSc3nnc(-c4ccco4)n3Cc3ccccc3)cc(=O)n12 9960230 FWMVTFQXQDCRGX-UHFFFAOYSA-N 493.570 3.800 0 40 JHAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 10074770 ZYHFLUUINYUWOP-XMMPIXPASA-N 499.592 3.913 0 40 JHAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 10276127 JNIVHOZWUSGFAG-UHFFFAOYSA-N 455.580 3.784 0 40 JHAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 10276301 DSMUIMTUOKNANU-KRWDZBQOSA-N 460.596 3.505 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(OC(C)C)cc1)c1c(C)cc(C)cc12 10335644 QTUWHSFPTKPSJF-VWLOTQADSA-N 480.590 3.793 0 40 JHAB O=C(CNC(=O)c1cccc(Br)c1)NCc1ccc(COCC(F)(F)F)cc1 11253771 BEZBHBPFTGWXLP-UHFFFAOYSA-N 459.262 3.574 0 40 JHAB CCOc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11658237 NHYKXJLQZONVIO-QGZVFWFLSA-N 453.358 3.640 0 40 JHAB COc1ccccc1NC(=O)c1cnc(SCC(=O)Nc2nc3ccc(C)cc3s2)n(C)c1=O 12236945 PRNABWCKJOKPOW-UHFFFAOYSA-N 495.586 3.690 0 40 JHAB CC[C@H](C)N(C(=O)CSc1nc2ccccc2n1CCC(C)C)[C@@H]1CCS(=O)(=O)C1 12520010 QXGRBOLWMFEHJQ-ZWKOTPCHSA-N 451.658 3.989 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 12638383 BNRDVMGAFHHFCQ-IBGZPJMESA-N 490.581 3.963 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)C(=O)Nc2ccc(F)cc2)o1 12641587 DRTPHNUOVSSTNX-QHCPKHFHSA-N 478.524 3.890 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)cc1 12688465 NRPKHYIGPWVMRQ-UHFFFAOYSA-N 464.522 3.531 0 40 JHAB COC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccc(OC)c(OC)c1)CCCC3 12814266 GOMPQDDLQWEUMW-UHFFFAOYSA-N 474.604 3.862 0 40 JHAB Cc1cccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)c1 12862882 INSFEIPETIUGGX-ZDLGFXPLSA-N 492.384 3.884 0 40 JHAB CN(CCOc1ccc(Br)cc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12910284 YNJNYHNIMGHHAJ-UHFFFAOYSA-N 463.347 3.978 0 40 JHAB CC(C)N(C(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)C(C)C 12974450 QEGGYMSJSWQOAX-FQEVSTJZSA-N 455.580 3.759 0 40 JHAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)n(-c2ccccc2)n1 12992552 FHPWXILACFGUAQ-UHFFFAOYSA-N 470.371 3.761 0 40 JHAB CCN1C(=O)C(=C(C)Nc2ccccc2C(=O)Nc2ccc(C)cc2)C(=O)N(CC)C1=S 13015678 NXLPKEAVFWIHEG-UHFFFAOYSA-N 450.564 3.929 0 40 JHAB CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13084921 GDQYFDOTWOAPTO-JOCHJYFZSA-N 456.974 3.508 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc3c(s2)CCCC3)c1 13148348 BHIWCDKUOWRTDP-UHFFFAOYSA-N 490.695 3.662 0 40 JHAB C[C@@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)N1CCc2ccccc21 13164895 RSMNQLJOOJGXIP-QGZVFWFLSA-N 464.543 3.823 0 40 JHAB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@H]45)[C@H]23)c(OC)c1 13541300 FAPOLAODYPXCMO-AOZBIIBSSA-N 470.884 3.671 0 40 JHAB Cc1c(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 13608955 ABOHWPYXMHVYCW-UHFFFAOYSA-N 484.552 3.989 0 40 JHAB Cc1ccnc(SCc2cc(=O)[nH]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)n1 13611753 WSZNDKSSOFGSLP-UHFFFAOYSA-N 462.501 3.506 0 40 JHAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(C)cc3)N2c2ccc(C)cc21 13654226 HXHIZMRTCSSCLD-XLWYRUSESA-N 470.569 3.941 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)CC1 14513860 NRFVDRHDEZEQKD-UHFFFAOYSA-N 471.501 3.552 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(C)c3C)cc2)cc1 15353520 VKYPNCFDKSVXNH-UHFFFAOYSA-N 451.548 3.993 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(OC)cc3)nc2s1 15772489 JNMRVYWEBSQRJS-UHFFFAOYSA-N 478.530 3.721 0 40 JHAB CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc(OC)c3)nc2s1 15772491 DRCHMEDDDYDAPY-UHFFFAOYSA-N 478.530 3.721 0 40 JHAB CCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)nc2ccccc21 16774721 YZFCIFYFIQQTLK-HNNXBMFYSA-N 456.930 3.748 0 40 JHAB CC(C)N(C(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(C)C 16859229 SUQPDDJIDDXKSX-INIZCTEOSA-N 492.560 3.683 0 40 JHAB O=C(Nc1ccc(I)cc1C(=O)NCc1cccnc1)c1cccs1 19908606 XIOBXRCBBAAUQV-UHFFFAOYSA-N 463.300 3.930 0 40 JHAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 20011977 LIHXAYHNQOOWFQ-GFCCVEGCSA-N 490.217 3.710 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NCc3ccccc3)cc12 20109202 SBVLOUXPKTUAED-UHFFFAOYSA-N 462.594 3.579 0 40 JHAB CCCC[C@@]1(C(=O)OC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150798 YFKMWPLFZUWMLH-OYSWMMLKSA-N 466.509 3.580 0 40 JHAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 21094647 OJKUHHRNEHIZKD-ZDUSSCGKSA-N 451.306 3.927 0 40 JHAB O=C(c1cc(-c2ccccc2)on1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 21785963 OCECZQSFTJAQGO-SFHVURJKSA-N 475.364 3.934 0 40 JHAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1cc(F)ccc1F 21810369 XQEJCNBLJCTBPD-UHFFFAOYSA-N 460.481 3.889 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCC[C@@H](C(F)(F)F)C3)C2=O)cc1 22096236 JQALDTQYHWANJS-GOSISDBHSA-N 477.483 3.731 0 40 JHAB Cc1ccc(CNC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231520 HTCFVVWZVVLUQM-UHFFFAOYSA-N 452.576 3.965 0 40 JHAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)c1ccc(F)cc1 22537477 WHCVFGDSZDUBHC-CQSZACIVSA-N 454.951 3.956 0 40 JHAB COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)c1 23157923 JPJHLIUSXZYERR-FQEVSTJZSA-N 453.543 3.864 0 40 JHAB COC(=O)c1ccc(OC[C@@H](O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1 23968054 FXIQCOHRDJGWKT-UQBPGWFLSA-N 483.586 3.939 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2C(C)(C)C)cc1 27808523 BMROJNBEIWXJAV-HXUWFJFHSA-N 450.568 3.907 0 40 JHAB O=C(c1ccn(COc2ccc(-c3ccccc3)cc2)n1)N1CCN(C(=O)c2ccco2)CC1 27971935 OSMHGRBWXAULKI-UHFFFAOYSA-N 456.502 3.778 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c(OC)c1 30755834 MNULXLIHWSKVKJ-UHFFFAOYSA-N 497.411 3.647 0 40 JHAB O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2nc(-n3cnnc3)ccc2Br)cc1 32646621 YGIJGOPMTVCQOZ-UHFFFAOYSA-N 477.322 3.858 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 32735818 HMNMFAWALPPNRA-HXUWFJFHSA-N 466.563 3.760 0 40 JHAB CC(C)OC(=O)c1c(NC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)sc2c1CCCC2 32810301 MUMFVUGNRKCILA-UHFFFAOYSA-N 489.619 3.725 0 40 JHAB O=C(c1ccc(O)cc1)C1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 32898927 NCYGQTSGTPPSDI-KRWDZBQOSA-N 460.452 3.885 0 40 JHAB Cc1nnc(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nc1O 32911223 VOXNIHAHUCSGSE-UHFFFAOYSA-N 463.441 3.888 0 40 JHAB COc1ccc(C(=O)N(CC(C)C)CC(F)(F)F)cc1S(=O)(=O)N1CCCCCC1 32925913 RUEDQFKDHBYAME-UHFFFAOYSA-N 450.523 3.920 0 40 JHAB CCn1cc(-c2nc(-c3ccccc3OC)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255985 XYZBFEOOPDRSDL-UHFFFAOYSA-N 450.470 3.723 0 40 JHAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3nc(SC)sc3c2)c1OC 34800032 AVXYHWJZXFEEOG-QPJJXVBHSA-N 466.562 3.934 0 40 JHAB CC[C@@H](C)Oc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC 35377382 FSZVQCDUMDQXKO-GFQQVXNGSA-N 462.886 3.998 0 40 JHAB O=C(CNc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1)NCCC1=CCCCC1 36397444 BVYHITPAIHTFAT-UHFFFAOYSA-N 459.637 3.914 0 40 JHAB Cc1ccccc1[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccccc1 38756628 GOVOHIXGRWOCPD-RUZDIDTESA-N 464.587 3.676 0 40 JHAB Cc1ccccc1Cn1nnc2c(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cnc21 40477189 KIAASPOIALIMMH-UHFFFAOYSA-N 476.846 3.656 0 40 JHAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1N1CCCC1=O 44841118 JRHAKALHQMDMGS-UHFFFAOYSA-N 455.001 3.687 0 40 JHAB Cc1cc(C(=O)N2CCN(c3nc(CN4CCC(C)CC4)nc4sc(C)c(C)c34)CC2)on1 48311508 DFXMOQWDMYHPGQ-UHFFFAOYSA-N 468.627 3.799 0 40 JHAB COc1cccc(Nc2nc(N)nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1 54147155 VARSNXUMYPWHKG-UHFFFAOYSA-N 459.476 3.547 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCCC[C@@H]1C(=O)N1CCCC1 58136935 GONQVPAPEQWFEM-JOCHJYFZSA-N 473.570 3.552 0 40 JHAB Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 100069080 DTALILOCEKGDHI-CQSZACIVSA-N 466.295 3.572 0 40 JHAB Cc1coc2cc3oc(=O)c(CC(=O)NCCCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c(C)c3cc12 100760409 ZCBLPDYWQJVPMJ-HDICACEKSA-N 496.560 3.602 0 40 JHAB COc1cc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc(OC)c1OC 101302091 HPQPLDZGEOZWRJ-PTCNWGPQSA-N 489.956 3.902 0 40 JHAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)cc1Cl 106763950 BEXOBJRAEHCTEM-YVLHZVERSA-N 460.895 3.957 0 40 JHAB COc1cccc(NC(=O)COc2c(Br)cc(C(=O)O)cc2Br)c1 217737442 LRJSTIMANGYVJU-UHFFFAOYSA-N 459.090 3.936 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222580741 TZQOTEGHOOHDNO-ZJSXRUAMSA-N 487.666 3.526 0 40 JHAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 223348208 HCPVZIYIWVTSID-NCJDQSJGSA-N 452.532 3.722 0 40 JHAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223709274 FZJXOVGYUWOBNV-VXKWHMMOSA-N 465.531 3.664 0 40 JHAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224341781 NJDACAHYURVGIZ-JOCHJYFZSA-N 481.014 3.786 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224342812 GVGXHRQBLCDWKB-NRFANRHFSA-N 469.969 3.660 0 40 JHAB COc1cccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224692814 YHVASGFGHYAKEF-UHFFFAOYSA-N 456.539 3.773 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOCc2ccccc2)cc1OC 225148078 KFCLADMYISKJPF-PGMHBOJBSA-N 466.559 3.869 0 40 JHAB COc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1OC 225163048 ZXJAASUJSPOYIU-RGEXLXHISA-N 482.558 3.870 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Br)c(C)c1 225432835 XKBBUZOPLNCVDP-HNNXBMFYSA-N 451.336 3.747 0 40 JHAB O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc3C2)s1)c1ccc(Cl)cc1Cl 225722171 ATXCAGLNPNNGJL-UHFFFAOYSA-N 469.375 3.844 0 40 JHAB CCOc1ccc2c(c1)OC1(CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC1)CC2=O 225821118 MVPOLIPAAMALRT-UHFFFAOYSA-N 465.955 3.936 0 40 JHAB Cc1ccnn1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257200436 ADIIMJDGNNQSLU-REWPJTCUSA-N 473.017 3.934 0 40 JHAB O=C(NCC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1)c1cncc(O)c1 257201713 AISULTPPXWXSLS-FQEVSTJZSA-N 454.914 3.503 0 40 JHAB CCn1cnc2cc(NC(=O)C[C@H]3CCCN(C(=O)c4ccc(-n5cccn5)nc4)C3)ccc21 257213351 CHEKIGYYAAWIRS-GOSISDBHSA-N 457.538 3.518 0 40 JHAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCSC1CCCC1)O2 260795987 PUWMIGIJFZVDHX-JOCHJYFZSA-N 460.621 3.743 0 40 JHAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)OCCO2 260836361 OOFRYTWUWVHCSX-APWZRJJASA-N 478.998 3.530 0 40 JHAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 408595023 FSKADUPTPRYZKJ-HNNXBMFYSA-N 471.558 3.976 0 40 JHAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408642364 OGBKEHGTJIMRHY-KLCOADPKSA-N 470.525 3.519 0 40 JHAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Br)c(Cl)c1 408645886 NBAQKDLNBGFILH-CQSZACIVSA-N 465.731 3.633 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408656199 HLRLZZZQQKDTET-HTILJSPASA-N 484.552 3.827 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408671240 TXCICXGAGFTGTO-ONGXBYRLSA-N 464.905 3.754 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)CC1=O 408673473 WXCHFBTYAGYERU-VZVVXEKASA-N 460.530 3.879 0 40 JHAB CCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1 408925293 LXYGZCIJPWXLOI-UHFFFAOYSA-N 497.592 3.769 0 40 JHAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409133235 PLFLTACLVIUHHR-GOSISDBHSA-N 451.596 3.548 0 40 JHAB COc1ccc(CN2CCN(C(=O)C[C@H](c3ccsc3)n3cccc3)CC2)c(OC)c1OC 524734317 SDOZKGQQZNJRTK-OAQYLSRUSA-N 469.607 3.899 0 40 JHAB Cc1ccc(CC(=O)NC[C@@H]2CC[C@@H]3CN(C(=O)c4cccnc4)c4ccccc4CN23)cc1 585110116 KMKHGLOBTGLCCY-LOSJGSFVSA-N 454.574 3.742 0 40 JHAB COc1ccc2cc([C@@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C)c(O)nc2c1 604403844 ACAYVRXVMMIDQC-QFIPXVFZSA-N 454.486 3.641 0 40 JHAB biogenic COc1ccc(/C(=C\c2nn3c([C@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)c2ccccc2)cc1 1505838448 MOMXSSLDVFBHJI-SLOMDMAXSA-N 495.630 3.922 0 40 JHAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccccc1F)CC2 1549166458 DSDFDNDTMUVCLW-HSZRJFAPSA-N 463.553 3.681 0 40 JHAB COc1ccc(Cl)c(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c1 1565556679 YWMZMNHJEMDZIG-KCWPFWIISA-N 491.975 3.781 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc2)cc1OC 983119 BTIPBILVZMPQNP-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB Cc1ccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)c(=O)[nH]c2c1C 1372923 YHNLJSCAGLZDGN-HSZRJFAPSA-N 476.556 3.500 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1 2120398 KPFLAJYMKQWXCW-VLOXRPPESA-N 498.988 3.556 0 40 JHAB COc1ccc(Br)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 2616660 HDGSMLLQAZPOMY-UHFFFAOYSA-N 468.354 3.967 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)[C@@H](C)N(c3ccc(C)cc3)C2=O)sc2c1CCC2 3271582 KSNAHPSBCUPTGI-CQSZACIVSA-N 455.536 3.518 0 40 JHAB CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(c1ccccc1)c1ccccc1 3341924 KRMHEFUMEBFJDH-UHFFFAOYSA-N 468.550 3.708 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C[C@H]1CCCO1)C(=O)CNC(=O)c1cccs1 8624717 NVBQCMRLPXTBOG-OFNKIYASSA-N 485.650 3.840 0 40 JHAB Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)ccc1Br 8723868 UZXVYJLRFJRMJO-UHFFFAOYSA-N 488.407 3.695 0 40 JHAB Nc1nc(-c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)nc(N2CCOCC2)n1 8856594 LFIMAECNUARPFF-UHFFFAOYSA-N 479.513 3.897 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 8965787 KXDLTHHCTXJBJH-UHFFFAOYSA-N 469.588 3.803 0 40 JHAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1C 9056693 VTXOMZSCMSKRGK-NDEPHWFRSA-N 453.542 3.684 0 40 JHAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1 9130513 AKMTUFFWWMCROF-VVZHRXSXSA-N 488.613 3.522 0 40 JHAB CN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1C(=O)NCc1ccco1 9155227 KRNPFLCTSFNTST-UHFFFAOYSA-N 492.513 3.743 0 40 JHAB COc1ccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Br)c2)cc1 9237820 DIULYFCZUTYZAW-ROUUACIJSA-N 490.383 3.764 0 40 JHAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 9257439 AAFVOPAMSRORSD-MHZLTWQESA-N 456.498 3.721 0 40 JHAB CCn1cc2nc(SCC(=O)Nc3cc(OC)ccc3OC)n(Cc3ccc(C)cc3)c(=O)c2n1 9299773 NBWWMCFGVFTEIN-UHFFFAOYSA-N 493.589 3.718 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 9327623 YAWRGPFFQJIVTE-UHFFFAOYSA-N 472.933 3.922 0 40 JHAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NCc1cccs1 9501221 KILPTEPCRGJAEW-OAHLLOKOSA-N 492.648 3.770 0 40 JHAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CC3)c2)S1 9513928 PEXCRUXSXYSWKL-NRFANRHFSA-N 478.618 3.817 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1 9546282 MOTWZCBZEJQJNI-UHFFFAOYSA-N 478.523 3.604 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1C 9637499 PNLAEVOWIKFESG-CQSZACIVSA-N 490.559 3.709 0 40 JHAB COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 9764772 HXXKHJIDKMMKSJ-QFIPXVFZSA-N 475.611 3.845 0 40 JHAB Cc1cc(NC(=O)c2ccc(Br)o2)n(-c2ncnc3c2cnn3-c2ccccc2)n1 9845213 AILCVDQSXRZVSF-UHFFFAOYSA-N 464.283 3.917 0 40 JHAB O=C1C[C@@H](NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1c1ccc(F)cc1 9933921 OETJQQIZVBNSIO-QGZVFWFLSA-N 470.854 3.783 0 40 JHAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccccc2)c2ccccc23)c1 10272433 NIBGXXSPMCJDRX-MHZLTWQESA-N 471.582 3.899 0 40 JHAB O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)N1c1ccc(F)cc1 10273693 HFBRNYFTLSGTSO-HSZRJFAPSA-N 470.909 3.640 0 40 JHAB CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 11053015 CSDCNHMWVOETGF-UHFFFAOYSA-N 492.956 3.503 0 40 JHAB Cc1ccc(-n2c(S[C@H](C)C(=O)N(C)Cc3cccc(F)c3)nnc2N2CCOCC2)cc1 12738085 GGVWFKPQCFCEDS-GOSISDBHSA-N 469.586 3.691 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)cc1 12752690 ZHMGSYBLJUWWAG-UHFFFAOYSA-N 472.998 3.933 0 40 JHAB O=C(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 12877067 HNDKJGZTDGAKLU-LJQANCHMSA-N 485.631 3.773 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1ccc2c(c1)OCO2 12892472 ISZYBQRNDUGCOW-CMJOXMDJSA-N 469.538 3.554 0 40 JHAB biogenic O=C(CN1CCN(C(=O)Cc2c(F)cccc2Cl)CC1)Nc1ccccc1C(F)(F)F 12974958 IHDJZZBARVSJMI-UHFFFAOYSA-N 457.855 3.823 0 40 JHAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 13112853 DWNDLNURCKZQJQ-NEKDWFFYSA-N 498.539 3.750 0 40 JHAB COc1ccc(Cn2nnnc2S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 13163270 KGYSKMYMYWIAQP-LJQANCHMSA-N 471.970 3.697 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498674 YTINDBNUGWFLAK-VWLOTQADSA-N 499.575 3.959 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506812 PARIWTXEFAQFAQ-DEOSSOPVSA-N 463.509 3.982 0 40 JHAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)o1 13507512 WDZOKJKIFDYJLW-HSZRJFAPSA-N 464.522 3.529 0 40 JHAB COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C[C@]34C=C[C@H]2O4)cc(OC)c1OC 13608210 DQRQPRCSBVSCTF-HTCVQUQYSA-N 478.545 3.761 0 40 JHAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 14124364 CRFFHMKBGAHLBI-AYOQOUSVSA-N 475.590 3.760 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)C(=O)N(c3ccc(C)cc3)C2=O)cc1 14126167 LWZYPYWDCNALKY-UHFFFAOYSA-N 463.515 3.594 0 40 JHAB CC(C)CCNC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 14190563 QIWBATSAMVYTRN-UHFFFAOYSA-N 450.551 3.850 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2oc3c(c2c1)CCCC3 15310230 YFGZVVJRIVWDCZ-UHFFFAOYSA-N 484.574 3.658 0 40 JHAB COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)NC2CCCCC2)cc(OC)c1OC 16032815 UCELZEBVLHNMIP-UGIARPQZSA-N 460.615 3.829 0 40 JHAB biogenic COc1ccc(OC)c(S(=O)(=O)Oc2ccc(Br)cc2Br)c1 16090017 BUTRAVSTSMVNNX-UHFFFAOYSA-N 452.120 3.997 0 40 JHAB COc1ccc(-c2nc3s/c(=C\c4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1 16728746 ZGZJOVIKRZKVCR-STZFKDTASA-N 451.548 3.808 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 16992971 DSPBJRPANNHPOT-SFHVURJKSA-N 490.541 3.747 0 40 JHAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)o1 17884871 IGSLXNVHFBTLPE-GASCZTMLSA-N 461.565 3.762 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 20347442 QTUIADCHEJOOFJ-UHFFFAOYSA-N 463.603 3.778 0 40 JHAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@@H]([C@H](C)C(=O)N4CCCC4)[C@H](O)[C@H]3[C@@H]2C)cc1 20466245 TZPRMBGGBCZTJB-WVGCIGGVSA-N 456.627 3.875 0 40 JHAB biogenic,in-vitro COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCN(C)C)nn1-c1ccccc1Cl)C2 20726588 VDRBISBEXWMBFK-UHFFFAOYSA-N 454.958 3.796 0 40 JHAB CC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc1 20896652 OESFETYQQIEUEI-UHFFFAOYSA-N 474.513 3.688 0 40 JHAB O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCNC(=O)c1nc(-c2ccccc2F)no1 21454006 AJLBPCMJLIHPER-UHFFFAOYSA-N 487.702 3.761 0 40 JHAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(I)cc3)n2)cc1 21971142 HCMCHDYONDQPBM-UHFFFAOYSA-N 466.304 3.816 0 40 JHAB O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22782999 BFUMHFNBADDKPO-SSEXGKCCSA-N 480.612 3.831 0 40 JHAB COc1ccc(-c2noc(-c3cccn(CC(=O)NCc4ccccc4Cl)c3=O)n2)cc1OC 23125896 NGNXKTVMNKIZGK-UHFFFAOYSA-N 480.908 3.552 0 40 JHAB C[C@H](NC(=O)COC(=O)COc1ccccc1Cc1ccccc1)c1ccc2c(c1)OCCO2 23262337 MXIJQLYOHGMRBH-IBGZPJMESA-N 461.514 3.848 0 40 JHAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)cc1 24609166 TUDDJIQFHVFZCR-UHFFFAOYSA-N 471.623 3.561 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)c(OC)c1 24986501 AYMGCDBMAZSPNQ-UHFFFAOYSA-N 474.510 3.834 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)n(C)c1 25874834 UDKIJIPVNGTIDF-UHFFFAOYSA-N 454.552 3.560 0 40 JHAB CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 28059187 FGOURQAKCIHADM-UHFFFAOYSA-N 476.190 3.861 0 40 JHAB COC(=O)c1c(NC(=O)c2nn(-c3ccccc3)c3c2Cc2cc(OC)c(OC)cc2-3)c(C)nn1C 32074945 DLRKVEQAKGPFGW-UHFFFAOYSA-N 487.516 3.542 0 40 JHAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc(Cl)cc3F)n(C)c(=O)c1n2C 33287697 VCRBOERCAGSZJK-UHFFFAOYSA-N 460.918 3.957 0 40 JHAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 38828484 JWCMKTLNBGGCQH-ZOWXZIJZSA-N 463.460 3.621 0 40 JHAB CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=S)N[C@H]1c1ccc(OCCC(=O)O)cc1 40152393 XNVULAQKGPCRLR-NRFANRHFSA-N 458.511 3.952 0 40 JHAB CCc1nn2c(nnc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(F)cc1 40391721 XEPBDTUXUODBNE-HXUWFJFHSA-N 457.465 3.676 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1OC 44901154 XSCUIFCZJAFSTI-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccn3)[C@@H]3CCSC3)CC2)c(C)c1 48354895 LOFNVWJFVFTNOF-HSZRJFAPSA-N 487.691 3.942 0 40 JHAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccc(Br)cc1 67673747 QTEURCZYSKPMLZ-UHFFFAOYSA-N 492.301 3.893 0 40 JHAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)Nc4cccnc4)cc32)n1 96156401 WQRSEEYZMYTPBH-HXUWFJFHSA-N 453.506 3.694 0 40 JHAB CN1[C@H]2CC[C@H]1CC(NC(=O)c1ccn(COc3ccc(Br)cc3Cl)n1)C2 102007910 YJUUKFVBLBLAGM-GJZGRUSLSA-N 453.768 3.691 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222401769 YRWRUQWETBRQIA-DEOSSOPVSA-N 487.666 3.873 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223393971 VEKZOYPWKDATPT-HBMCJLEFSA-N 488.028 3.703 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOCc1ccccc1)c1ccc(Oc2ccccc2)cc1 223693000 UTHXZQMRBAZZKP-UHFFFAOYSA-N 454.548 3.578 0 40 JHAB CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223789496 GTWSUAQKVKYSOX-PKTZIBPZSA-N 459.579 3.979 0 40 JHAB COc1ccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224018270 CCIRGEDUXYPBEB-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB Cc1ccc2c(c1)O[C@H](C(=O)NC[C@@H](C)c1ccccc1)CN2S(=O)(=O)c1ccccc1 224495880 AASPHHFVZPBWJN-DVECYGJZSA-N 450.560 3.871 0 40 JHAB COc1ccccc1OCCNC(=O)CCCN(c1cccc2ccccc12)S(C)(=O)=O 224683005 YSGKEFPZUKCLLJ-UHFFFAOYSA-N 456.564 3.590 0 40 JHAB COc1ccccc1N(CCCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(C)(=O)=O 225233458 KNGJZFKUVDCZGC-UHFFFAOYSA-N 480.030 3.552 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)cc1 225867576 XBGITANKUISDDC-UHFFFAOYSA-N 457.552 3.628 0 40 JHAB COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1S(=O)(=O)NC1CCCCC1 226045590 GTRJNJOZCVLUMN-UHFFFAOYSA-N 496.589 3.617 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)Cc3cccs3)C2)CC1 257203354 APQATYVFOYGYFM-RUZDIDTESA-N 490.069 3.796 0 40 JHAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](CC(C)C)NC(C)=O)CC[C@H]3O[C@@H]21 257204773 AWFZPXAUIPJFCW-JAYNOCQUSA-N 458.599 3.712 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2OCc2nonc2C)C[C@]12CCCCC(=O)N2 257219323 DGKBDHCSKHHIAQ-KDYSTLNUSA-N 490.560 3.634 0 40 JHAB COc1cccc(CN(CC(=O)O)C(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccc(C)cc2)c1 257261479 LHMIAAXINUBRNV-RUZDIDTESA-N 472.541 3.684 0 40 JHAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257312441 UNYQMKYFSFBYRT-GOSISDBHSA-N 473.499 3.861 0 40 JHAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260853949 CNTYCDVJNQRDFS-XMMPIXPASA-N 487.666 3.657 0 40 JHAB CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(I)cc3)n2)cc1 408637207 HMGYQJQNLQIHNG-UHFFFAOYSA-N 493.330 3.766 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)c1C 408667904 QOWAGTWKTXUTNU-VCZXHFHPSA-N 472.541 3.964 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1ccc(Br)cc1 408671927 YKOHAHJSMCCNLI-FJAKRLOMSA-N 497.345 3.780 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408835605 OKUXXCKDMNVDKR-WLGHQHAYSA-N 476.598 3.894 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)cc2F)cc1OC 409066267 HSSOBRCZUFCHSL-UHFFFAOYSA-N 490.528 3.854 0 40 JHAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1OC 409075740 ZYTNATRQFKBFAV-RCJLJJIKSA-O 478.956 3.682 0 40 JHAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 409162250 YYCZMRQNDSQUCG-UHFFFAOYSA-N 494.404 3.720 0 40 JHAB CCCN1C(=O)N/C(=C/c2cc(I)c(OC(C)C)c(OCC)c2)C1=O 409220702 DPLDIDWKLPYBBV-NTEUORMPSA-N 458.296 3.780 0 40 JHAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2ccccc2C(F)(F)F)C(=O)N(C)C1=O 409379272 WKSUNURNFQQFIT-UHFFFAOYSA-N 492.479 3.751 0 40 JHAB O=C(NCc1ccccc1COc1ccccc1Cl)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1 1633600111 JGNFSQPWZLJLSC-FGZHOGPDSA-N 451.910 3.506 0 40 JHAB Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)N1CCOCC1 2442178 SJOVSWOAZWNOCE-UHFFFAOYSA-N 475.530 3.534 0 40 JHAB Cc1cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(C)n1C[C@@H]1CCCO1 3372854 ITJDSLABQQOULC-IBGZPJMESA-N 490.512 3.713 0 40 JHAB COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1Cl 4122774 OLDYYJYRLYBXQH-UHFFFAOYSA-N 479.858 3.881 0 40 JHAB O=C(CNC(=O)c1cccs1)NCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 8708158 TUBSWZKVAUEMCY-UHFFFAOYSA-N 450.545 3.510 0 40 JHAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8724305 AURWJFWPFFTXGD-NRFANRHFSA-N 483.569 3.602 0 40 JHAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)NC12CC3CC(CC(C3)C1)C2 8762017 PJEGPXSTEMQMQN-DKERFCRFSA-N 488.650 3.882 0 40 JHAB Cc1ccc(S(=O)(=O)NC(=O)N(O)[C@H]2N(Cc3ccc(F)cc3)C(=S)SC2(C)C)cc1 8934570 CYHYXSAHINLZRA-QGZVFWFLSA-N 483.612 3.862 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2ccccc2)CC1 9076037 GNLKTTUPVFUYST-UHFFFAOYSA-N 450.539 3.504 0 40 JHAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(COc4ccccc4Cl)o3)ccc21 9245214 OLBOVEORTIKPMN-UHFFFAOYSA-N 493.994 3.989 0 40 JHAB Cc1c(NC(=O)CSc2nnc(NC3CCCCC3)s2)c(=O)n(-c2ccccc2)n1C 9317174 BWDIUYWRRQXRMV-UHFFFAOYSA-N 458.613 3.811 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1ccncc1)CC2 9340825 KCCDDAKCGRRKAO-AREMUKBSSA-N 492.551 3.602 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9596089 MTMTVKKPGFIPSB-MQNRADLISA-N 451.523 3.565 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3cccc(NC(C)=O)c3)nc3c(c2=O)SCC3)c1 9603017 SBSDKBXDOMSXNS-UHFFFAOYSA-N 482.587 3.579 0 40 JHAB CC[C@@H](C)n1c(S[C@H](C)C(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 9790888 AWPVVSSREZBJLD-HZPDHXFCSA-N 479.672 3.706 0 40 JHAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c(C)n1C[C@@H]1CCCO1 9847293 XVWGXAZADPUMED-NRFANRHFSA-N 499.612 3.815 0 40 JHAB NC(=O)CCN(Cc1ccccc1)C(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 10521630 XHLRPWBPDIASMD-RJAVSUSUSA-N 474.601 3.972 0 40 JHAB O=C(NC1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1)c1ccccc1 10778959 XDOHRZGJYFCLQS-FQEVSTJZSA-N 453.970 3.613 0 40 JHAB O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3c(F)cccc3Cl)c2=O)cc1)NC1CC1 12415967 DMIKRKJABKMAJL-UHFFFAOYSA-N 477.923 3.814 0 40 JHAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCCCC2)cc1 12606477 XXCNYTHYAPNDQY-XMMPIXPASA-N 487.622 3.780 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 12666283 NMPQKYRWEBHPIS-HZPDHXFCSA-N 459.930 3.699 0 40 JHAB CCOc1cc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)ccc1OCCOc1ccc(F)cc1 12688341 VHZFWORZQUECII-VZUCSPMQSA-N 492.551 3.834 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(C)cc4Br)CC3)n2)cc1 12763805 YYAXYIAXQVUMQD-UHFFFAOYSA-N 485.382 3.839 0 40 JHAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)c(F)cc1F 12768065 HMVPTZXLBNCXME-ZIAGYGMSSA-N 496.532 3.679 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 12769083 BBIKYPLUXXXLRF-MMTVBGGISA-N 485.540 3.521 0 40 JHAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)c2ccccc2O1 12792611 ZDYLLWPCUXAOFX-NLFFAJNJSA-N 484.512 3.717 0 40 JHAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)cs2)cc1 12816112 IVVIJVQYNZWGIM-UHFFFAOYSA-N 463.531 3.543 0 40 JHAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)NC(=O)CO2 12852563 RNGKEUXNXPVISO-GOSISDBHSA-N 455.580 3.805 0 40 JHAB CS(=O)(=O)N1CCCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 12869426 OLWXPWMCTAVRFI-UHFFFAOYSA-N 474.677 3.944 0 40 JHAB O=C(NCc1ccc(O)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 12912176 YBXHZDFKSBPPHS-RUZDIDTESA-N 460.555 3.751 0 40 JHAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(Cl)cc1Cl 12982874 JOTHGNVPXARXJR-UHFFFAOYSA-N 484.361 3.715 0 40 JHAB O=C(NCc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 12994887 FOXSLVSWCKFDJH-UHFFFAOYSA-N 458.923 3.842 0 40 JHAB Cc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCCCC1 13041658 BDEVITZBMDMOFU-HSZRJFAPSA-N 471.623 3.953 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)c1ccco1)CC2 13086001 XGUGCLOAMRYNBS-XMMPIXPASA-N 474.469 3.655 0 40 JHAB COc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 13096028 OHWBXTIKXBPVDF-UHFFFAOYSA-N 455.864 3.764 0 40 JHAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC(C)(C)NC3(C)C)n1 13109251 ZCVYLWDSJBTDTF-UHFFFAOYSA-N 492.667 3.851 0 40 JHAB C[C@@]1(NC(=O)CSc2nc(Nc3ccccc3Cl)c3ccccc3n2)CCS(=O)(=O)C1 13127580 CTDHDBMVJAFIOI-OAQYLSRUSA-N 477.011 3.812 0 40 JHAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)cc1 13163729 GRNCUUVQSHNKNF-GOSISDBHSA-N 466.563 3.731 0 40 JHAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)NC1CC1 13164383 ZFIJAVFHEKYTHF-UHFFFAOYSA-N 452.532 3.967 0 40 JHAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCCC3)c(=O)[nH]c12 13496078 XSNGKLUAGXOZHA-XMMPIXPASA-N 472.549 3.565 0 40 JHAB Fc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 13505272 KOVSTMUGQUUCSE-JOCHJYFZSA-N 452.534 3.973 0 40 JHAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(C)cc1)S(C)(=O)=O 13686207 OYWUSACHCRMZST-QHCPKHFHSA-N 480.590 3.503 0 40 JHAB COc1cc2cc(C(=O)NCCC(=O)Nc3nc4ccccc4s3)[nH]c2c(OC)c1OC 13720962 NNDQVCWBKZBPTR-UHFFFAOYSA-N 454.508 3.562 0 40 JHAB C[C@H]1CN(C(=O)Cn2cc(SCC(=O)N3CCc4ccccc43)c3ccccc32)C[C@@H](C)O1 13954883 XMYLQASGJNPAIE-KDURUIRLSA-N 463.603 3.959 0 40 JHAB COc1ccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 16474863 BWDNCQHURFFKTJ-UHFFFAOYSA-N 485.650 3.763 0 40 JHAB CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 19529821 CYEDKSCPCAGLAV-YGWSKSRPSA-N 478.545 3.882 0 40 JHAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)n3)cc21 19820308 FDUDJEMXLAEUBS-AWEZNQCLSA-N 490.541 3.569 0 40 JHAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1)c1cccc(Br)c1 20019310 PDABJACXGGURLY-OAHLLOKOSA-N 481.412 3.926 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 20357443 ALLGOSPXQBNHEF-UHFFFAOYSA-N 459.546 3.984 0 40 JHAB CC[C@H](C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC 20403771 DQHVFHRZBSQXOZ-JTSKRJEESA-N 459.537 3.969 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1 20562610 IEVMCWZJCFFHPB-UAGQMJEPSA-N 453.564 3.803 0 40 JHAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cc(OC)c(OC)cc2OC)n2c1nc1ccccc12 20675387 QCHKZBPVXSFHHQ-GOTSBHOMSA-N 481.549 3.978 0 40 JHAB Cc1c(CCC(=O)N2CCN(CCO)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 20759796 UGZBFAXPKSSEOK-UHFFFAOYSA-N 460.530 3.584 0 40 JHAB biogenic Cc1cc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(C)(=O)=O)ccc1Br 22365030 WFXKVVOCODEHRU-IBGZPJMESA-N 451.386 3.717 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)c1ccc2c(c1)CCC2 22385645 LIMHDHAXUWDHTQ-IBGZPJMESA-N 477.630 3.971 0 40 JHAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(CCOc2ccccc2)CC1 23787357 BNPALPNNYQZCSK-UHFFFAOYSA-N 453.546 3.771 0 40 JHAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1 24611133 LAKMBZAEHOCJFA-UHFFFAOYSA-N 460.665 3.895 0 40 JHAB CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 25347690 CVZDDOVDBVIGDA-UHFFFAOYSA-N 484.496 3.922 0 40 JHAB COc1ccc(CNC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Br)c2C)cc1OC 27936591 CVNUPSMCXIGJKQ-SNVBAGLBSA-N 450.255 3.867 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 28627771 CCSWKVMEAMBNKB-WLGHQHAYSA-N 492.597 3.594 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 28627817 RJHKUSBIVRNGTK-GFCAVMEOSA-N 457.580 3.935 0 40 JHAB Cc1noc(C)c1CCC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 32736219 IEWNZRHLPNUEAY-UHFFFAOYSA-N 483.619 3.595 0 40 JHAB Cc1nc2cc(NC(=O)[C@@H]3Cc4ccccc4CN3S(C)(=O)=O)ccc2n1-c1ccccc1 32971818 ZCHYJJIBDOHGLL-DEOSSOPVSA-N 460.559 3.659 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccc4)nc23)c1 40484837 DRRGOTGNHBOMCH-UHFFFAOYSA-N 454.486 3.972 0 40 JHAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1F 44839560 SCUXCYBULHARCN-UHFFFAOYSA-N 451.885 3.837 0 40 JHAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 44874163 YLXYLIFYAUOCBV-NRFANRHFSA-N 457.640 3.760 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(Cl)c1 44886439 ZIWQQBWQODEFKX-UHFFFAOYSA-N 497.957 3.904 0 40 JHAB COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(Cl)c3)cs2)cc1 48342764 OHRYSSTZMUZRIK-UHFFFAOYSA-N 469.947 3.780 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478450 FCWUZYCBSPUYRY-SANMLTNESA-N 476.621 3.859 0 40 JHAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NCc1ccccc1Cl 57491673 TWFQYGLICVVRCV-UHFFFAOYSA-N 460.342 3.837 0 40 JHAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641015 KPNPYHWRSWJQTI-NZQKXSOJSA-N 494.621 3.917 0 40 JHAB CC(=O)c1ccc(N2CCN(c3c(C(=O)N4CCOCC4)cnc4ccc(Cl)cc34)CC2)cc1 67288099 ZAYLNLNLRAYMQM-UHFFFAOYSA-N 478.980 3.890 0 40 JHAB COc1ccc([C@H](C)NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301437 ANILGYQAACHBSP-HNNXBMFYSA-N 489.494 3.658 0 40 JHAB COc1cccc(Cn2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1 67689959 ZDXXXEHZFPDQPZ-UHFFFAOYSA-N 495.582 3.652 0 40 JHAB CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)N1c3c(cc(F)cc32)[C@@H](C)CC12CCCC2 95115722 BUCUPVQQHSKKPP-CEXHIMGSSA-N 494.519 3.666 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2 102833958 JMFPGDXWQQMVIR-SCAKWATOSA-N 483.638 3.777 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222791100 ZMVNCFJQGCJLJD-GOSISDBHSA-N 494.057 3.514 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccccc1 223505968 CBDOAUAQDBBKPZ-UHFFFAOYSA-N 474.966 3.739 0 40 JHAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(F)c(F)c1 224225599 ZKBOOOBPUVNTKL-UHFFFAOYSA-N 479.549 3.776 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224281705 SMTAPVPQRVEBSU-JOCHJYFZSA-N 494.057 3.666 0 40 JHAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)Nc1ccc(Cc3ccncc3)cc1)=C2C 224581313 FRPQKZRICFOFHG-UHFFFAOYSA-N 479.558 3.839 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccccc1C(F)(F)F 224782234 BBTQBKLMCUIZCD-UHFFFAOYSA-N 458.502 3.585 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 225386465 BPMLEJDIBBDTBQ-QFIPXVFZSA-N 454.567 3.733 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 225998528 MAUHCASRAYZGHB-UHFFFAOYSA-N 468.575 3.520 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(Br)ccc32)cc1Cl 226061473 LDQKFXVQICTXRN-UHFFFAOYSA-N 487.803 3.711 0 40 JHAB COc1ccc(C(=O)N2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(N)=O)C2)cc1OC 257205048 AXKGMVNKSGDWTJ-XMMPIXPASA-N 460.958 3.842 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260761402 UBKNAWMSKCFSTP-OAQYLSRUSA-N 495.645 3.856 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1 408635700 HLTNLBKFAZERMR-UHFFFAOYSA-N 467.758 3.589 0 40 JHAB Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)ccc(Br)c1Cl 408647423 SPOAKLKSBJYSKN-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)c1C 408657067 IIYBEBFODCQWQM-COPCDDAFSA-N 460.530 3.942 0 40 JHAB CCc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)cc1 408664820 PIXBNLIXUMKDFO-ZKZIVCHGSA-N 458.514 3.746 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1 408666067 SCYLSCBVMKDZNB-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)N1CCCCC1 408693369 QPPHREUEHFHNPP-UHFFFAOYSA-N 492.041 3.794 0 40 JHAB CC(C)NC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408702289 ATWRQYKLJBDGOZ-UHFFFAOYSA-N 451.548 3.906 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)cc2)cc1 409024400 XRFROIRUWABQDL-BUVRLJJBSA-N 498.539 3.852 0 40 JHAB COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC(C)C)cc1)CN2Cc1ccc(OC)cc1 2037834620 VPRHCVYPWKPHHI-TWJOJJKGSA-N 452.595 3.945 0 40 JHAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242913 ZJRMUSOIHBBRDI-DVKRWUGUSA-N 466.607 3.521 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1 1256373 SNJZWLSAGQDQNN-UHFFFAOYSA-N 477.346 3.848 0 40 JHAB C[C@@](O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 1391956 ZNZGIDRHHDBVMY-MRXNPFEDSA-N 466.275 3.631 0 40 JHAB NC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1 2338885 DKAXBTCRUDWFGZ-UHFFFAOYSA-N 497.964 3.982 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2414325 XUCZKLLXLMVKOY-ZIAGYGMSSA-N 464.609 3.661 0 40 JHAB CSCC[C@H](C(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 2653621 SENWOAFXDLFTLP-MRXNPFEDSA-N 496.372 3.596 0 40 JHAB Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cc(Cl)ccc1Cl 2654505 YZFVLIIBAQEFKK-UHFFFAOYSA-N 479.393 3.533 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCC2 3256091 DKUMBTQBQWUKOU-UHFFFAOYSA-N 456.545 3.714 0 40 JHAB O=C(N[C@@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3306327 RUWNFNLKSJGFLJ-XMMPIXPASA-N 483.634 3.505 0 40 JHAB COc1cc(SC)ccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 3410657 YHUUKIBQFCALCA-UHFFFAOYSA-N 475.419 3.871 0 40 JHAB Cc1cccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccc(Cl)cc2)c1 3522106 JISRLJUUCYFPFZ-LJQANCHMSA-N 491.038 3.634 0 40 JHAB COc1ccccc1NC(=O)COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 3526052 ZNIAWKDRPBAJIL-HSZRJFAPSA-N 494.569 3.555 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(C)c1 6821069 LLZXVTIAGQLRHU-JOCHJYFZSA-N 464.545 3.658 0 40 JHAB CC(C)C(NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 8430289 ABABLQFDWWQWRF-UHFFFAOYSA-N 464.559 3.589 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 8670505 LXRVVDXAWWDYIG-HSZRJFAPSA-N 474.565 3.540 0 40 JHAB CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccco1 8791427 DODGIKBZQUJVDU-KYPHJKQUSA-N 496.567 3.688 0 40 JHAB biogenic CCCCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 8826439 SDNCPNOQBHYMOI-UHFFFAOYSA-N 499.662 3.727 0 40 JHAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(I)c(C)n2)c(F)c1F 8835405 MKHARCDCTFXWFC-UHFFFAOYSA-N 499.227 3.686 0 40 JHAB CCn1c(CSc2nc3nc(C)cc(C)n3n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8895256 BSLSPAPOCGGRID-UHFFFAOYSA-N 485.639 3.578 0 40 JHAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C 8917921 MFEBZGVGGHPYMT-MGPYLOASSA-N 460.014 3.908 0 40 JHAB biogenic COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F 8995129 NITMGJHMMUPGNJ-VWLOTQADSA-N 496.514 3.616 0 40 JHAB COc1ccccc1CCNC(=O)[C@H]1CCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9132482 BOZCHKDAQCLYKX-INIZCTEOSA-N 465.531 3.521 0 40 JHAB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn(CCCN3CCOCC3)c1=N)O2 9159481 OFNCJQCXRCEADP-DEOSSOPVSA-N 482.588 3.865 0 40 JHAB CCn1c(CNC(=O)c2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303168 TZICCAIBRZAVRN-ZDUSSCGKSA-N 462.576 3.560 0 40 JHAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 9468512 MAIWTCKYFCWWEK-UHFFFAOYSA-N 477.542 3.995 0 40 JHAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 9494889 PTXZVLSJRSMWRV-HXUWFJFHSA-N 469.632 3.757 0 40 JHAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)C)cc1 9545346 YHMFZNUSZWERNE-QFIPXVFZSA-N 457.596 3.563 0 40 JHAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c(C)n1Cc1ccco1 9546639 RWGHHYBAGWIOJJ-UHFFFAOYSA-N 459.593 3.901 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)NC(=O)N[C@H]1C 9579796 WFUPHLPDFWPHEK-AWEZNQCLSA-N 467.526 3.684 0 40 JHAB O=C(CNc1ccccc1C(=O)Nc1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9637552 BZWHKXYSGMOGRQ-UHFFFAOYSA-N 496.564 3.913 0 40 JHAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)C1 9665341 LBTYYISJNVQNIE-IAGOWNOFSA-N 491.009 3.753 0 40 JHAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2-n2cccc2)c1 9738482 SLDPLLSAJFGORE-UHFFFAOYSA-N 465.535 3.815 0 40 JHAB COc1ccc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4)n3)n2C[C@@H]2CCCO2)cc1 9790019 SUFRYVFJHSOWOX-IBGZPJMESA-N 490.593 3.936 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1C 9974563 HKRSHHYUKBLPTF-OAHLLOKOSA-N 452.960 3.705 0 40 JHAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 10244797 GZAUXQXDZQAKTJ-APWZRJJASA-N 455.605 3.870 0 40 JHAB CCCn1c(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)nc2sc3c(c2c1=O)CCC3 11294461 GYJORLNQCWHNNJ-GOSISDBHSA-N 497.642 3.575 0 40 JHAB Cc1ccccc1-n1c(SCc2cc(=O)n(C)c(=O)n2C)nc2sc3c(c2c1=O)CCCCC3 11314522 DPEQFZYVDAGIFX-UHFFFAOYSA-N 494.642 3.714 0 40 JHAB CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12608664 UDHWYVONCJWSCB-UHFFFAOYSA-N 485.528 3.825 0 40 JHAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc1 12684025 SEKPWSCSUMYWKG-HXUWFJFHSA-N 475.574 3.574 0 40 JHAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1OCC 12747766 KIRWPQLIMLPBKT-UHFFFAOYSA-N 472.607 3.510 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12774456 YWYJLDJXJFXDKB-UHFFFAOYSA-N 489.525 3.981 0 40 JHAB COC(=O)Cn1c(S[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O 12821317 YDNHAEXAJVPZHV-GFCCVEGCSA-N 465.453 3.708 0 40 JHAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OC)cc1)C(=O)C(C)(C)O2 12876057 VURFPJBNDZARCR-UHFFFAOYSA-N 453.539 3.756 0 40 JHAB CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 12887294 MNMSMIKFGDRZDJ-XNHCRPTKSA-N 472.589 3.695 0 40 JHAB biogenic O=S(=O)(c1cccc(Cl)c1)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 12892921 LMQZNYZDMSBJFZ-UHFFFAOYSA-N 453.351 3.550 0 40 JHAB CNS(=O)(=O)c1cc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)ccc1C 12944852 GJBIWQBKGRQKPW-UHFFFAOYSA-N 494.495 3.546 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3cccc(Cl)c3Cl)cc2)C[C@@H](C)O1 12996320 NUYXYTJIIKBLFK-OKILXGFUSA-N 472.394 3.842 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc(Br)s1 13076003 GOISJFCUZDYHPD-PKNBQFBNSA-N 450.358 3.969 0 40 JHAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)[C@@H]1CN(C(C)=O)c3ccccc3O1)CC2 13102571 SQUDSEPDCBFGHD-RRPNLBNLSA-N 472.541 3.992 0 40 JHAB O=C(CNC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccccc1Br 13117575 YMTZNGYJDCLSBW-INIZCTEOSA-N 466.335 3.710 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3[nH]c(C)c(C(C)=O)c3C)C2=O)cc1 13128808 IOCDFCQVFUFJLX-UHFFFAOYSA-N 489.528 3.530 0 40 JHAB Cc1ccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 13134338 SPGJPYACLXVUPH-NRFANRHFSA-N 464.591 3.738 0 40 JHAB CCc1cc2c(=O)n(Cc3ccccc3)c(SCCCC(=O)N3CCOCC3)nc2s1 14014891 DNRIMWMHXBFEMX-UHFFFAOYSA-N 457.621 3.800 0 40 JHAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCN3C(=O)c4ccccc4C3=O)[C@@H]2c2cccs2)cc1 14182967 KLCMXXAFOAUQJF-SIKLNZKXSA-N 460.511 3.948 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)c1 14237937 WAHLMNSRXJWUDA-FQEVSTJZSA-N 486.012 3.554 0 40 JHAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(Cl)c1 15019809 UQAHZLFIGAOWHZ-UHFFFAOYSA-N 480.015 3.648 0 40 JHAB CN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1nc(N)nc(Nc2ccc(F)cc2)n1 15037810 ZJBKDAQCJNFJPW-UHFFFAOYSA-N 450.305 3.714 0 40 JHAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnc2c3ccccc3n(C)c2n1 15080175 DFYVCPBYRSUYRV-GHTZIAJQSA-N 458.591 3.752 0 40 JHAB COc1cc(C)c(C)cc1S(=O)(=O)NCCc1csc2nc(-c3cccc(F)c3)nn12 15783996 OJVPXDMHTDNIOH-UHFFFAOYSA-N 460.556 3.743 0 40 JHAB O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccccc2Cl)c1)c1ccccc1Cl 16093132 YNJSKMPSMXVSLK-UHFFFAOYSA-N 485.414 3.950 0 40 JHAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19563437 ZRYJXUIGZNYLKR-SANMLTNESA-N 478.556 3.719 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935495 MVPIGUXJVBZJCU-QGZVFWFLSA-N 450.988 3.641 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(F)c(C(F)(F)F)c1 20023195 GGYPTWRNAMGDPH-UHFFFAOYSA-N 496.866 3.536 0 40 JHAB CCn1nc(C)c(CN2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c1C 20617757 XEHNCNKDBCVMSS-UHFFFAOYSA-N 451.571 3.662 0 40 JHAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N[C@@H](C)C14CC5CC(CC(C5)C1)C4)(C3)C2 20975898 WCKDIQDCJSCPHT-IFDAOZJTSA-N 456.627 3.726 0 40 JHAB Cn1ncc2c(=O)n(CCC(=O)OCc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)cnc21 21443242 ARQCCKXXQJFBJC-UHFFFAOYSA-N 488.935 3.770 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2c[nH]nc2-c2ccc(F)cc2)c1 21446852 MRSKUPDGSROYLZ-UHFFFAOYSA-N 482.493 3.983 0 40 JHAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1OC 21786393 XRXYUTDTNWYAIA-HXUWFJFHSA-N 484.574 3.805 0 40 JHAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1OCC 22520051 JDZWIUVKVXBQSS-MRXNPFEDSA-N 462.568 3.659 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 22531534 HCAJZRVYXLZEEA-GJZGRUSLSA-N 454.976 3.779 0 40 JHAB COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(Cc3ccccc3)CC2)cc1OC 22928670 QVDZCKJFEPCGDO-VWLOTQADSA-N 462.598 3.713 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 23231933 UROZMHBLMWOFQH-UHFFFAOYSA-N 498.374 3.891 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)OCCOc3ccc(S(N)(=O)=O)cc3)cccc2c1=O 27330805 ZVVJIHMQIMYQPU-UHFFFAOYSA-N 479.510 3.652 0 40 JHAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 28635980 GXHUICCQPQSADP-UHFFFAOYSA-N 451.548 3.795 0 40 JHAB C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)o1 29885132 YQPIJBDOKQKHBY-KBXCAEBGSA-N 452.523 3.741 0 40 JHAB COc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4ccc5c(c4)OCO5)cc3)n2)cc1 32578841 USTPKWJNIKXFJW-UHFFFAOYSA-N 459.458 3.836 0 40 JHAB Cc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640324 WRTBWTUVDZIRHW-CTNGQTDRSA-N 457.621 3.634 0 40 JHAB O=C(NCCc1c[nH]c2ccccc12)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 32868794 PNOKAQQCCOXDRB-UHFFFAOYSA-N 465.600 3.949 0 40 JHAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c12 32888147 SYWCHFZEVAVLMS-UHFFFAOYSA-N 452.518 3.994 0 40 JHAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325756 RGWPOQZXCQMKLH-NRFANRHFSA-N 496.608 3.628 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CSc3ccccc3)C2=O)cc1OC 33477443 UJFWVNKNKQRYOM-CPNJWEJPSA-N 458.561 3.649 0 40 JHAB O=C(O)c1ccc2c([C@H](C(=O)O)N3CCN(c4ccccn4)CC3)cn(Cc3ccccc3)c2c1 36352781 YISSDEHMXCIEHP-RUZDIDTESA-N 470.529 3.731 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1F 49008895 IGXDFQSNWRGWHM-UHFFFAOYSA-N 457.918 3.923 0 40 JHAB CCN1CCN(C(=O)N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 56964069 XNERESVYVORCQS-UHFFFAOYSA-N 480.428 3.706 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 57316380 KTDWPTPIOVUBJT-UHFFFAOYSA-N 484.622 3.525 0 40 JHAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCCCc3ccccc3)c2=O)cc1C 57427040 XBBRRNDVASDKEA-UHFFFAOYSA-N 461.587 3.639 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccc2O)CC1)c1ccccc1 58170499 MVLOHXRUDQXDPN-FQEVSTJZSA-N 458.562 3.644 0 40 JHAB CCc1cccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccco2)c1 64817482 KTYZUCMLNCTIAD-UHFFFAOYSA-N 451.552 3.856 0 40 JHAB O=C(CN1C(=O)[C@@H]2[C@@H]3C[C@H](c4ccccc4)[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 101064836 ZQIUMJLZKOEGSC-GSSZLLCSSA-N 496.357 3.600 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1 146179503 FRWXLPBVFYCRCA-NRFANRHFSA-N 487.556 3.690 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(OC(C)C)cc1 216377002 YFFANIOPBNPRRR-UHFFFAOYSA-N 460.596 3.977 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223232685 YUYOOUCUTIOBLI-NRFANRHFSA-N 498.020 3.579 0 40 JHAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 223243134 HNUXGDFWNKPVNZ-VXKWHMMOSA-N 450.564 3.964 0 40 JHAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1CCCN1CCOCC1 223531214 HEORITONQDSXDH-FTJBHMTQSA-N 490.677 3.790 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 223668299 TWNXCCOKMCLDJT-NHCUHLMSSA-N 451.504 3.575 0 40 JHAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223880838 SPSKKECAIWHSKW-HXUWFJFHSA-N 491.629 3.624 0 40 JHAB O=C(NCc1cccc(CN2CCCC2)c1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224635188 KKDUDFXQCRZTCK-HSZRJFAPSA-N 490.069 3.794 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccccc1Br 224655268 VRQGBULVIPVONS-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 225013151 FHEFXTKOCSGNDW-UHFFFAOYSA-N 466.003 3.670 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225173340 ASEJGEUERXZPPB-XMMPIXPASA-N 487.666 3.711 0 40 JHAB O=C(NCCSCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225504840 DMFPNCPYIZBOPL-GOSISDBHSA-N 453.029 3.790 0 40 JHAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccccc3)C1)CC(C)(C)O2 225512457 OGMLQGDEUZHYAG-DYESRHJHSA-N 458.580 3.515 0 40 JHAB COc1ccccc1OC[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225752393 QMIBIYVQHDFDOL-KRWDZBQOSA-N 484.599 3.866 0 40 JHAB COc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC1)O2 225821545 BUWUJVBIQRHCGC-UHFFFAOYSA-N 451.928 3.546 0 40 JHAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCN3CC(=O)NC3=O)cc2)CC1 257207362 BHKIMTVZNLRKFK-UHFFFAOYSA-N 495.620 3.684 0 40 JHAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)C[C@H]1Cc1ccccc1 257278672 ODDPKBFDJSHNSA-HSZRJFAPSA-N 478.589 3.872 0 40 JHAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(Cl)ccc2OCC(=O)O)C1 257286966 PNVKGCDZVGIFQO-MZKRTTBSSA-N 465.905 3.793 0 40 JHAB CNc1cc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)c4cccc(F)c4)CC3)C2)nc(C)n1 257301978 SAVZPGMLEXAJED-SANMLTNESA-N 467.589 3.788 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1F 408559800 YYSUJDZBZRWOST-UHFFFAOYSA-N 483.565 3.593 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(C)c2)CC1 408626773 WVEVREHOJIMGMC-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408651379 AWMKYBWVOYOZLI-YKTUVVHCSA-N 466.921 3.979 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1 408664647 QUTDGLCSXOGSQS-VXKWHMMOSA-N 492.528 3.729 0 40 JHAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)CC1=O 408673467 WXCHFBTYAGYERU-MZTRBVECSA-N 460.530 3.879 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC 409203275 VDKKUPSDSDUCGS-PXLXIMEGSA-N 497.573 3.606 0 40 JHAB CCN1CCN(c2nc(O)cc(-c3cc4cc5c(cc4oc3=O)N(C)C(C)(C)C=C5C)n2)CC1 575473308 XLKMYHSTOOVLHS-UHFFFAOYSA-N 461.566 3.729 0 40 JHAB O=C(c1cccnc1)N1CCCCCCCNCc2cc(C(=O)N3[C@H]4CC[C@H]3CC(O)C4)ccc21 643583384 BPYASKHDHZORMR-ZEQRLZLVSA-N 476.621 3.910 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccccc3C)Cc3ccccc31)N2S(C)(=O)=O 2037949688 PLQZLOHHRMSFSM-RPWUZVMVSA-N 455.624 3.546 0 40 JHAB CCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)cc1OC 1457749 OJVWMIJQBXNRJU-UHFFFAOYSA-N 467.518 3.816 0 40 JHAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)ccc12 2111698 SMPCUZLZGTUEQJ-QFIPXVFZSA-N 457.548 3.881 0 40 JHAB biogenic CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)NC[C@H]3CCCO3)c12 2144395 ZCRYQWHUYJNQAU-VLDJDNEVSA-N 488.613 3.761 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1 2719673 OCMUDAMSNGDZNB-UHFFFAOYSA-N 467.572 3.788 0 40 JHAB CC[C@@H](C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1 3316087 LQYHNBQEVDGJMB-CQSZACIVSA-N 463.328 3.538 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)c2)cc1 3369365 SOECTKDVCAKHMD-UHFFFAOYSA-N 482.558 3.712 0 40 JHAB CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5706981 OCRUSZPWPXFIFZ-YADHBBJMSA-N 451.523 3.621 0 40 JHAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 8396897 INJOHJXGXXRHJO-UHFFFAOYSA-N 452.576 3.981 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 8586202 GDNUJPNWYMOAML-UHFFFAOYSA-N 498.543 3.704 0 40 JHAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1 8685571 OEJWDMQUGTUYBZ-UHFFFAOYSA-N 495.944 3.998 0 40 JHAB COC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(O)c2c1C 8685573 BQTVSMJNYFDDOC-UHFFFAOYSA-N 466.485 3.833 0 40 JHAB Cc1c(O[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)ccc2c3c(c(=O)oc12)CCCC3 8877471 LTDGKTSOPNVHFF-QRVBRYPASA-N 474.557 3.555 0 40 JHAB biogenic COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2ccccc2N2CCOCC2)cc1 8898893 MKVKDRPMINGGOU-UHFFFAOYSA-N 488.588 3.855 0 40 JHAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 9261496 LWDNPEMWGFPCJH-UHFFFAOYSA-N 452.536 3.702 0 40 JHAB COC(=O)C1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12 9328596 HZANITHIPWXWPI-NDEPHWFRSA-N 496.498 3.784 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncnc2ccccc12 9372950 HZPSXSXLPFFQFR-UHFFFAOYSA-N 468.579 3.995 0 40 JHAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C3=O)[C@@H](c3ccco3)C2)cc1 9491305 YCBLSKKXQPVLSI-BJKOFHAPSA-N 495.539 3.910 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2sc3c(c2c1=O)CCCC3 9509605 ZZWSMEWCGDVFNU-UHFFFAOYSA-N 484.647 3.924 0 40 JHAB CCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1 9578459 JMFCUTRKRASWOL-UHFFFAOYSA-N 490.589 3.535 0 40 JHAB COc1cc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc(OC)c1 9642936 NIFWHMYRLDEQMM-HHHXNRCGSA-N 471.513 3.822 0 40 JHAB Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2I)c1 9660493 DMQILYUYMFEVBF-UHFFFAOYSA-N 482.281 3.946 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1CCc1ccc(F)cc1 9748963 XIABFBLCZCPNCP-HHHXNRCGSA-N 491.519 3.865 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9789830 NKHDLHDBCKZMAS-UHFFFAOYSA-N 467.591 3.674 0 40 JHAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(N(C)C)cc1 10923435 SLDVBYJPYFSZGU-HNNXBMFYSA-N 473.576 3.799 0 40 JHAB NS(=O)(=O)c1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1 11203714 AZVCRITYUDRNII-UHFFFAOYSA-N 472.979 3.832 0 40 JHAB COc1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc(Cl)c1OC(C)C 11450232 ABQUHULQGDSYQT-UHFFFAOYSA-N 473.016 3.780 0 40 JHAB COCCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)S[C@H](C)C2 11726526 RDNBGVKXXWTRSB-GFCCVEGCSA-N 462.622 3.575 0 40 JHAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)C1=O 12507160 YTSIFPSTELUBFR-LJQANCHMSA-N 461.594 3.711 0 40 JHAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 12569201 UMHNTAHLKNZJGR-MRXNPFEDSA-N 460.527 3.907 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)Cc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1 12600617 SYCISDVZHBQSMI-UHFFFAOYSA-N 458.562 3.633 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 12912075 JQNAANUAXCJJFR-JOCHJYFZSA-N 494.389 3.854 0 40 JHAB CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13085046 DGEXZHHCDJMNGH-QFIPXVFZSA-N 456.974 3.508 0 40 JHAB Fc1ccc(N2CCN([C@H](c3ccc(Cl)cc3)c3nnnn3C[C@@H]3CCCO3)CC2)cc1 13504407 CQIUENRFABVTOC-FCHUYYIVSA-N 456.953 3.556 0 40 JHAB COc1cc(NC(=O)COc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc(OC)c1OC 13607352 IVYZJXZNUYHQRU-UHFFFAOYSA-N 459.882 3.978 0 40 JHAB CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccccc3Cl)N2c2ccccc21 13627714 YJYDSMJKSIHBNT-ADPKEXQPSA-N 476.960 3.977 0 40 JHAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c(Br)c1 13683864 WMCNONUOEWUGGW-MRXNPFEDSA-N 461.356 3.938 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14104141 QCKNBPIBMJGQEZ-DOTOQJQBSA-N 463.397 3.828 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1 14122108 PBMNOXGIUICMQL-OYRHEFFESA-N 469.626 3.720 0 40 JHAB Cc1nc(-c2ccc(CNC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)s2)cs1 14227272 QRXARQZTDJAOCY-QGZVFWFLSA-N 465.597 3.789 0 40 JHAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1Cl 14397307 VEQRYHYJTDJQTE-UHFFFAOYSA-N 470.422 3.888 0 40 JHAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 15229291 DLQSIFUJIGGGLC-BHIFYINESA-N 496.897 3.812 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2cccc(I)c2)N2CCCC2)cc1 15647199 KGSKKNDAVLNOQE-LJQANCHMSA-N 450.320 3.867 0 40 JHAB Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc(Br)c3)nc2s1 15771443 JPXYQCDULNFNEZ-UHFFFAOYSA-N 499.346 3.831 0 40 JHAB CCOc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831243 UXMHDYOTICPYRE-LJQANCHMSA-N 469.559 3.638 0 40 JHAB CC(=O)N(C)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 17136233 GTRIVNYLIHAWIK-MBWAJUJLSA-N 472.387 3.958 0 40 JHAB CC(C)Oc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 20457896 RXULCCAQYRDETB-UHFFFAOYSA-N 450.626 3.685 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 21322125 KIAOTRPHMXCJHA-UHFFFAOYSA-N 494.617 3.809 0 40 JHAB COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F 22109273 XRTUPLDDVZZQGL-UHFFFAOYSA-N 496.406 3.971 0 40 JHAB CCOc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccccc1 22428733 ZDFYHFMXYZYVGG-UHFFFAOYSA-N 490.585 3.783 0 40 JHAB O=c1[nH]c(CN2CCN(Cc3ccccc3)CC2)nc2c(Br)cc(Br)cc12 22932351 BPVLUINUVYUTMA-UHFFFAOYSA-N 492.215 3.766 0 40 JHAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 23426439 SIPSWXHGBKNJAH-GFCCVEGCSA-N 494.857 3.552 0 40 JHAB CCOc1ccc(-n2ncc(C(=O)N[C@H](CC(=O)OC(C)C)c3ccccc3Cl)c2C)nn1 23699488 ILBONXSEJLXBCR-LJQANCHMSA-N 471.945 3.836 0 40 JHAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(C2SCCCS2)cc1 24172147 ALKMRUPJYWGHRA-LJQANCHMSA-N 459.589 3.613 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 25648485 NUMQKSHKRWGWEP-UHFFFAOYSA-N 479.318 3.987 0 40 JHAB O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 26212086 WQGCQRWYDBVTKC-UHFFFAOYSA-N 490.676 3.903 0 40 JHAB CCOc1cc2c(cc1NC(=O)c1ccc3c(c1)C(=O)N(Cc1ccncc1)C3=O)O[C@@H](C)C2 26886198 WOKQTQLKMWTCAS-HNNXBMFYSA-N 457.486 3.852 0 40 JHAB COc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1cccs1 32127212 ZNGDIKTTYAYLLO-UHFFFAOYSA-N 455.517 3.865 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)NC1CC1)Nc1ccccc1C(=O)NC1CCCC1 32901721 QNHRBZLUWUOGKX-UHFFFAOYSA-N 495.601 3.525 0 40 JHAB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccc2ncccc2c1 33850438 ZEJHCIHQIYJZQB-HYARGMPZSA-N 476.558 3.537 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccc(F)cc3)C2=O)o1 34848688 WEYLNFYMADRFOO-XDHOZWIPSA-N 480.448 3.886 0 40 JHAB Cc1cc(NC(=O)CN2CCN(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)no1 35292538 XGVPZJOMZVUZHW-UHFFFAOYSA-N 484.641 3.999 0 40 JHAB CN(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 36397357 PCNPPNKMGOYZQQ-UHFFFAOYSA-N 475.920 3.917 0 40 JHAB O=C1N[C@@H]2CS[C@@H](CCCCC(=O)OCc3ccc(C(=O)Nc4ccccc4)cc3)[C@@H]2N1 36398801 FEZACHQFTVYVRQ-RZUBCFFCSA-N 453.564 3.708 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(-n4ccnc4C)nc3)cc2)cc1 40150102 QTZHXMHRYVTWRR-UHFFFAOYSA-N 489.557 3.509 0 40 JHAB COc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccccc4)no3)c2NC(C)=O)cc1 45895390 YNOFAPZDIKQESL-UHFFFAOYSA-N 478.534 3.928 0 40 JHAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3ccccc3C)c2)c2c(c1=O)CCCC2 46027871 ODHRZYHPEMSKIA-UHFFFAOYSA-N 467.591 3.605 0 40 JHAB COc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)cc1 49002814 LMPJYNQSLQSNKD-UHFFFAOYSA-N 454.486 3.627 0 40 JHAB CS(=O)(=O)Nc1cccc(NC(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)c1 56903603 QBFWPGCXBZFJAQ-UHFFFAOYSA-N 489.604 3.567 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1)c1ccccc1 57273649 QULJJTXGWHMVAD-FQEVSTJZSA-N 458.562 3.644 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1 57427983 MEYDXETWDPZVHT-UHFFFAOYSA-N 453.951 3.551 0 40 JHAB COc1ccccc1Oc1ccc(N[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 62420633 YKZNABXWPZYHNP-FQEVSTJZSA-N 495.601 3.821 0 40 JHAB CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@@H](c1ccc(OC)c(OC)c1)N2 65298563 CIMCSQASYRPTHK-IBGZPJMESA-N 453.539 3.882 0 40 JHAB biogenic O=C(NCCC(=O)N1CCCCC1)c1sc(-c2ccccc2)cc1OCC(=O)N1CCCCC1 69927696 KPGBNGBZTGCRAG-UHFFFAOYSA-N 483.634 3.939 0 40 JHAB Cc1ccnc(NC(=O)C2CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)c1 69951022 GQIYEFXPTFTAJG-UHFFFAOYSA-N 456.546 3.910 0 40 JHAB CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nc2c(Cl)cccc2s1 77196762 ZECCCTIURLDARB-UHFFFAOYSA-N 488.982 3.615 0 40 JHAB Cn1c(=O)n(C)c2cc([C@H]3c4c(c5ccccc5oc4=O)O[C@@H]3C(=O)Nc3ccccc3)ccc21 96115729 GZWLAXHCRPRJNW-URXFXBBRSA-N 467.481 3.515 0 40 JHAB biogenic CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)(C3)C2 101793727 SOGFTFARKFGQEH-JKRLWXMKSA-N 454.567 3.872 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 141081068 BTHOOQSSFLOOHN-VOSMRYOYSA-N 482.989 3.850 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222427054 RUUWHBLXIXFUKV-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4cc(OC)ccc4OC)cc32)cc1 222976463 WYMLWEYWVJMLMM-UHFFFAOYSA-N 468.531 3.716 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NCc1nc(-c2cccc(Cl)c2)no1 223153577 RTYOQBSAXDTGCN-UHFFFAOYSA-N 458.721 3.640 0 40 JHAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)s2)cc1 223399907 XVVPUPWTIIZLHD-ZDUSSCGKSA-N 480.999 3.969 0 40 JHAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223626364 DKKGQHSJPJEDLG-PMACEKPBSA-N 457.397 3.990 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 224582488 HJYUYNPHMFOQKO-DEOSSOPVSA-N 456.583 3.971 0 40 JHAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225104432 ASNJSXVGTCKXLN-UHFFFAOYSA-N 498.939 3.873 0 40 JHAB Cc1cc(C)cc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3C)no2)S(C)(=O)=O)c1 225318765 VXZHWMNOMNGTCN-UHFFFAOYSA-N 470.595 3.867 0 40 JHAB COc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1 225819903 IOVYKGNKPGOKCD-UHFFFAOYSA-N 460.581 3.707 0 40 JHAB COc1ccc(CCNc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 245231498 DYUGNECLEKFVCV-QSMOKTBHSA-N 487.984 3.949 0 40 JHAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCc1cn(C)c2ccccc12 257275684 NQLSEOOJLHYZFQ-MHZLTWQESA-N 457.578 3.544 0 40 JHAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cccc(Br)c1)S(C)(=O)=O 408558129 QBSFZXSSYKOAOZ-LLVKDONJSA-N 461.765 3.904 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)cc2)cc1OC 408615499 BBARSHCXXRUOJT-UHFFFAOYSA-N 483.546 3.740 0 40 JHAB C[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408618448 GJLLXRBYRFVUIY-HNNXBMFYSA-N 489.947 3.862 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408642288 NVLBBBDCFIRTFS-IWMITWMQSA-N 466.921 3.978 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)ccc1Br 408658819 IZEJOBWESRGDQD-IBGZPJMESA-N 487.350 3.950 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2)cc1 409004787 RMTHUQCOXGNPAT-UHFFFAOYSA-N 477.630 3.530 0 40 JHAB COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 409028775 SCOVFBSJNMRZFS-UHFFFAOYSA-N 468.531 3.609 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC(=O)OC 409223441 HSBOYPJIXZTPBG-UDWIEESQSA-N 455.488 3.556 0 40 JHAB Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)NC2)CC1 643562057 MMKIMJLMVFTDPX-UHFFFAOYSA-N 493.648 3.926 0 40 JHAB O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)NCc1nnc2n1CCCCC2 643575207 HNTIYRIXMCRWBO-UHFFFAOYSA-N 490.608 3.873 0 40 JHAB O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F)N1N=C(C(F)F)C[C@]1(O)C(F)F 1015926 PPJHQYJTNZAOGR-BLWXERESSA-N 461.366 3.667 0 40 JHAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(F)cc1 1342331 ADDOGVFTGJTFFA-HXUWFJFHSA-N 466.513 3.914 0 40 JHAB COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc(C(C)=O)cc4)CC3)n2)c1 1349814 FTXLHOFWXVEXBV-UHFFFAOYSA-N 450.564 3.782 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc12 1371641 SKTQLCSOCMDNEI-UHFFFAOYSA-N 452.530 3.650 0 40 JHAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373053 QMQUDQCYBQQQQG-UHFFFAOYSA-N 470.533 3.675 0 40 JHAB COc1cccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1 1376276 GROOCDCQBXOOCH-AREMUKBSSA-N 499.527 3.712 0 40 JHAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC 1444454 RMDPZRXFSPONEL-QHCPKHFHSA-N 494.569 3.661 0 40 JHAB biogenic,in-vitro CCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O 2192772 TYDKFKXLUZKKBS-SFHVURJKSA-N 491.344 3.729 0 40 JHAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1 2430495 XPUQYEXYWVBFIV-UHFFFAOYSA-N 475.549 3.878 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2633054 YEEGJJZQJAJEDE-UHFFFAOYSA-N 472.592 3.610 0 40 JHAB CCCOc1ccc(C(=O)CCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 3314972 DILPAYVZTLPIKN-UHFFFAOYSA-N 473.323 3.952 0 40 JHAB C[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 3331881 DUWNTAKLTWQIHZ-WBWKYDSYSA-N 465.579 3.589 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C)c(C)c3C(=O)OC)nnc12 3375381 YTHZUIRDSKTUGC-UHFFFAOYSA-N 485.591 3.650 0 40 JHAB CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 3982126 SDBGPLZSWIQIOV-VQPAQMSKSA-N 477.642 3.880 0 40 JHAB biogenic,in-vitro COc1cc([C@@H]2S[C@H](C)C(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC 8716640 ZLHXMEDFNYDOGB-MYYSRTQBSA-N 469.563 3.677 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCc2ccc(Cl)cc2)cc1 8742890 OMFPALLBXKDWME-IBGZPJMESA-N 473.982 3.516 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2=O)cc1 8816158 LDLORJHLESSBJS-FQEVSTJZSA-N 493.585 3.508 0 40 JHAB CCOc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C)C(C)C 8824976 JMHAMTDKVDLTLS-VXKWHMMOSA-N 452.530 3.618 0 40 JHAB Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1 8994744 QLQVYFAHLAKYKY-UHFFFAOYSA-N 462.525 3.906 0 40 JHAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1C 9056692 VTXOMZSCMSKRGK-MUUNZHRXSA-N 453.542 3.684 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 9127931 HRIVRDDDVYARBU-UHFFFAOYSA-N 486.512 3.695 0 40 JHAB O=C(CCSc1ccc(S(=O)(=O)N2CCCCC2)cn1)Nc1ccc(N2CCCC2=O)cc1 9220674 SJJOTDNUGJEGDB-UHFFFAOYSA-N 488.635 3.504 0 40 JHAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4cc(Cl)cc(Cl)c4)C3=O)ccc21 9239366 SBWKXLCEFSCFFV-UBKPWBPPSA-N 491.356 3.859 0 40 JHAB CN(c1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1)S(C)(=O)=O 9245482 WBFLZQLNSYEGRU-UHFFFAOYSA-N 497.577 3.839 0 40 JHAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303297 DUSPURBOTYCDPV-FOIQADDNSA-N 481.578 3.790 0 40 JHAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1 9356491 MQNMHESVARQCOW-UHFFFAOYSA-N 454.548 3.542 0 40 JHAB O=S(=O)(c1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1)N1CCCCC1 9386471 JFSQTUSVNQUDML-UHFFFAOYSA-N 457.625 3.893 0 40 JHAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccccc1Cl)Nc1ccc(F)cc1 9405134 VWFRTLGKTSKBEZ-UHFFFAOYSA-N 455.902 3.758 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc2)C[C@@H](C)O1 9443822 XPWAEVYPOSOXMW-CHWSQXEVSA-N 465.984 4.000 0 40 JHAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc3c(c2)OCCO3)c1C 9464061 SXJCDXXNGRKWRZ-FKVRIVCVSA-N 450.535 3.734 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2n[nH]c3nc4ccccc4n23)ccc1C 9507918 HMBVQLIYRXKNBY-HNNXBMFYSA-N 486.623 3.669 0 40 JHAB O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc(Br)cc1 9518635 WYXKLBUDIXKVEX-UHFFFAOYSA-N 483.294 3.771 0 40 JHAB CN(C)c1ccc([C@H](CNC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 9672390 ZJCNMVOUMBVMAY-QFIPXVFZSA-N 487.604 3.737 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(F)cc2)cc1 9974321 PXXSLYUAAJSUNW-FGZHOGPDSA-N 479.460 3.917 0 40 JHAB CCOc1ccc(CCNC(=O)COC(=O)c2oc3ccccc3c2COC)cc1OCC 9985938 IDKGEPVASQVITE-UHFFFAOYSA-N 455.507 3.892 0 40 JHAB Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 10112731 RFNFLALNVSHADK-UHFFFAOYSA-N 462.531 3.538 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2 10186710 KVHBKSXHSYVWMT-UHFFFAOYSA-N 456.955 3.568 0 40 JHAB CCc1ccccc1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O 11666280 VQGXBSUCECTFQO-UHFFFAOYSA-N 481.603 3.619 0 40 JHAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718120 GZQKQHIBXLBQIA-LBPRGKRZSA-N 462.424 3.825 0 40 JHAB CCOC(=O)C1CCN(CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)cc3)c3ccccc32)CC1 12413130 ZVJVRKYTGMVGAA-AREMUKBSSA-N 479.602 3.507 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(F)cc4)c3N)n2)cc1OC 12415441 WTJCLMHVSFLXFO-UHFFFAOYSA-N 484.513 3.699 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 12418304 GBOAMMYQACWYNB-UHFFFAOYSA-N 497.551 3.856 0 40 JHAB biogenic,in-vitro COc1cc(OC)cc(C(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)c1 12645447 CUGUVWYSBPSAKD-UHFFFAOYSA-N 450.491 3.859 0 40 JHAB Cc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 12767495 JNNBMWFRZNGUHQ-UHFFFAOYSA-N 472.383 3.707 0 40 JHAB CCCCNS(=O)(=O)c1ccc2nc(SCc3cc(F)cc4c3OCOC4)[nH]c2c1 12815515 YVYGAAYUJMMMIO-UHFFFAOYSA-N 451.545 3.939 0 40 JHAB COC(=O)c1sc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)nc1C 12833770 ZXTBEVAPJMGMPQ-VIFPVBQESA-N 488.620 3.746 0 40 JHAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12853313 WINZICQLVDQXCP-UHFFFAOYSA-N 465.959 3.749 0 40 JHAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nnn(C[C@@H]3CCCO3)c1=S)CC2 12868764 IODFQNGWEDPKGK-CVDCTZTESA-N 467.595 3.610 0 40 JHAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 13041889 BZONNNSZHNUESR-UHFFFAOYSA-N 479.606 3.711 0 40 JHAB Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)CC2)c1C 13068870 PSDDVIHZPBISNW-BGYRXZFFSA-N 469.651 3.932 0 40 JHAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1 13506732 SPSFQMSOVWRXKE-QHCPKHFHSA-N 481.574 3.913 0 40 JHAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)N1CCN(c2cccc(Cl)c2)CC1 13684700 HZOIEFZYFBODQG-UHFFFAOYSA-N 466.969 3.504 0 40 JHAB CC[C@@H](C)N(C(=O)COC(=O)COc1cc(C)c(Cl)cc1C(C)C)[C@H]1CCS(=O)(=O)C1 14197791 WRNXQKQNCKHTKL-SJORKVTESA-N 474.019 3.508 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1cccc2cccnc12 14200171 AXOVXMJRMVFTJR-DHZHZOJOSA-N 481.574 3.695 0 40 JHAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Br)cc1 14291374 JPCBPRZUTCXWGK-UHFFFAOYSA-N 474.340 3.950 0 40 JHAB Cc1ccc(Nc2nn(CN3CCC(C(=O)N4CCOCC4)CC3)c(=S)s2)cc1Cl 15283016 CJAFLEROFFXPMN-UHFFFAOYSA-N 468.048 3.908 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 15398236 MEJGANQJVNASBK-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1 15539216 HOZNYOKKLMWLBN-NRFANRHFSA-N 465.575 3.500 0 40 JHAB COc1cc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc(OC)c1OC 15829694 CPLDFKZGSMZNRD-UHFFFAOYSA-N 485.591 3.974 0 40 JHAB CN(CC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)S(=O)(=O)c1ccc(Cl)cc1 15994541 DMPXITJCTPOWFH-UHFFFAOYSA-N 481.043 3.919 0 40 JHAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 16678007 WORSAXCQQRBMOO-UHFFFAOYSA-N 454.533 3.874 0 40 JHAB C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCCC1 19941274 KHBXCOIFLVPZAK-USXNREEHSA-N 493.645 3.512 0 40 JHAB COc1ccc(OC)c(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)c1 20459085 QOORHCFFRJUAPF-VWLOTQADSA-N 468.575 3.684 0 40 JHAB CCCCNC(=O)Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(=O)c2ccc(C)nc21 21654945 ZEHQKUVIMQRVAW-UHFFFAOYSA-N 451.914 3.992 0 40 JHAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1C 22160075 CBKBERYGELISKY-JKSUJKDBSA-N 469.563 3.671 0 40 JHAB Cc1ccc(CNC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232488 JRLLIMLRJWYLMG-UHFFFAOYSA-N 456.539 3.796 0 40 JHAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3cccnc3SCC(F)(F)F)nc(N)c12 22524490 HQQHOOBXKGOICX-UHFFFAOYSA-N 470.429 3.697 0 40 JHAB CCn1c(=O)n(CCC(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c2ccccc21 22528341 YOKXJDCZGCRLSD-UHFFFAOYSA-N 471.583 3.601 0 40 JHAB C=C(OCCCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1 22610110 IPJZYEOJCNDKQS-FQEVSTJZSA-N 479.581 3.858 0 40 JHAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CC1 23883394 LWXYQRRQYBARLJ-UHFFFAOYSA-N 468.623 3.844 0 40 JHAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(C(N)=O)ccc3Cl)ccc2Cl)C1 24775151 DKOHFYGCFHHJBQ-LBPRGKRZSA-N 470.378 3.765 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1OCC 25449819 RSLFPAHGAMNDNJ-UHFFFAOYSA-N 457.552 3.629 0 40 JHAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 30752863 CCCQYHNNQURWJU-HSZRJFAPSA-N 484.574 3.665 0 40 JHAB O=C(Cn1cnc2ccc(F)cc2c1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 32795905 CJJTUMMWLXWTCX-UHFFFAOYSA-N 467.504 3.764 0 40 JHAB C[C@H]1CN(C(=O)C2CCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)C[C@@H](C)O1 32926827 OVMZROBQTMTSDM-IYBDPMFKSA-N 464.035 3.577 0 40 JHAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)Oc2ccccc21 38850707 ZPQNANILUXAQEC-HSZRJFAPSA-N 452.532 3.821 0 40 JHAB COc1cc([C@H](C)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)ccc1OCc1ccncc1 40145826 PPIFBUPKSZWDPB-CVDCTZTESA-N 495.601 3.700 0 40 JHAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1C 57490977 JHDJLEOFQOZPOV-UHFFFAOYSA-N 453.951 3.801 0 40 JHAB Cc1cc(S(=O)(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)ccc1Br 62579910 IFKDJTQEGXETGD-UHFFFAOYSA-N 455.355 3.754 0 40 JHAB CC(=O)c1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1 67218984 YXLVABNGZBTYHU-UHFFFAOYSA-N 488.891 3.708 0 40 JHAB COc1ccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)(C)C)no4)cn3)c2C)cc1OC 71768646 AEYCOXXYYLNCIS-UHFFFAOYSA-N 476.537 3.870 0 40 JHAB O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCc2ccccc21 89840378 DCMINNPJTRGPSA-UHFFFAOYSA-N 467.554 3.774 0 40 JHAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101213778 DNXXZHCPMYZUJT-HFMPRLQTSA-N 460.486 3.764 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OC(C)C)cc5)no4)[C@@H]3C2=O)cc1Cl 101262656 OJFVKAPYLRBJQG-PMACEKPBSA-N 480.912 3.979 0 40 JHAB COc1ccc2[nH]c3c(c2c1)CCN([C@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1=O)C3 101449094 MDTHAVOXYVEOGQ-FQEVSTJZSA-N 459.424 3.765 0 40 JHAB biogenic C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 108990355 GTRNFPUBYDCMDM-HUUCEWRRSA-N 462.472 3.728 0 40 JHAB CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@]3(O)[C@@]2(C)[C@@H](OC(C)=O)C1 123399324 DINVVYUMTHIWBX-CCOANWNLSA-N 450.572 3.549 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O)N1CCOCC1 214291685 HOKXMMACDQFIAT-DEDYPNTBSA-N 472.950 3.814 0 40 JHAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCCC(C)C)cc1 222962086 ILQDFSQBYQKMJC-IBGZPJMESA-N 456.583 3.835 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 223099406 WDZLXTLIFZGUGD-LJQANCHMSA-N 480.346 3.532 0 40 JHAB COc1ccc(CN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1 223413487 LEUBXYDTUMGSAN-PKTZIBPZSA-N 459.579 3.584 0 40 JHAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225099459 VXTUDVBXHJLFCT-JOCHJYFZSA-N 491.629 3.706 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CC(C)(C)Oc4ccc(OC)cc43)CC2)cc1 225500275 DVCCMWGNOBSCLE-QFIPXVFZSA-N 488.606 3.523 0 40 JHAB COc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C(=O)N1CCC(C)CC1 225687146 NYZYFSZAHGDKQN-UHFFFAOYSA-N 486.634 3.594 0 40 JHAB COc1cccc(N(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 225816689 PRASVRUFXCDDPH-UHFFFAOYSA-N 499.555 3.609 0 40 JHAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1ccc2c(c1)OCO2 225839045 NFGJHFWXUIWOHF-UHFFFAOYSA-N 463.231 3.641 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012002 XBRSJHREXGSRHL-QGZVFWFLSA-N 468.627 3.919 0 40 JHAB O=C(NS(=O)(=O)c1cccc(Br)c1)c1ccc2c(c1)nnn2C1CCCCC1 257202639 AMSGZSTXQFHDOY-UHFFFAOYSA-N 463.357 3.818 0 40 JHAB Cn1c(=O)n(CC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)c2ccccc21 257209223 BPMJHFULPAJOPH-NRFANRHFSA-N 450.926 3.936 0 40 JHAB CC(C)CN1C(=O)C2(CCN(C(=O)CCCc3cn[nH]c3)CC2)C[C@@H]1Cc1cccc(F)c1 257255341 KHCGCIKUKGMGRK-QHCPKHFHSA-N 454.590 3.980 0 40 JHAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@@]3(CC2)CN(Cc2ccccc2)C(=O)O3)c1 257267215 MGKRMLBFXOFRMU-HHHXNRCGSA-N 461.562 3.826 0 40 JHAB Cc1nc2c(c(Nc3ccccn3)n1)CCN(C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)CC2 257276602 NULHHRSBJDQZKH-HXUWFJFHSA-N 466.586 3.640 0 40 JHAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 260804792 PYGZUHPDYBXDHE-JOCHJYFZSA-N 499.677 3.670 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 260861096 BKYOGUQWAQAQMJ-JOCHJYFZSA-N 487.666 3.567 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408650835 ACESMPKHUVHPLJ-KRWDZBQOSA-N 472.925 3.832 0 40 JHAB C[C@@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705186 ZMYMPVXDHIIHNH-FQEVSTJZSA-N 480.586 3.841 0 40 JHAB COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c(OC)c1 408921756 WOYFOWYJJWMNIM-UHFFFAOYSA-N 490.603 3.542 0 40 JHAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4ccnc4C)c3)C2)cc1 585274126 WMHWLBJKHVZSOT-HHHXNRCGSA-N 465.594 3.611 0 40 JHAB O=C(Nc1ccc(Oc2ccc(F)cc2)c2ccncc12)C1CCN(c2ccc3nnnn3n2)CC1 590023848 WJCGHGMXTITEJG-UHFFFAOYSA-N 484.495 3.854 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 741751 ZXCSPIYSYJZGFU-QFIPXVFZSA-N 454.548 3.541 0 40 JHAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12 926251 OYSAYCIUSVNUSG-UHFFFAOYSA-N 460.538 3.509 0 40 JHAB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(OC)OC)(c5ccccc54)[C@H]3C2=O)cc1 973668 TYSMJYNWIQTTGN-MSSGHMPVSA-N 455.510 3.865 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 1375111 USOFTIHTEHXUMG-QHCPKHFHSA-N 480.613 3.981 0 40 JHAB CCCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc(C(=O)OCC)c1C 2107767 URNOUHGWPFMYJS-UHFFFAOYSA-N 481.481 3.736 0 40 JHAB CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2301467 BUUIMIIUAGYYOK-MRXNPFEDSA-N 484.603 3.847 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 2616774 MLDYFGORMGBMEC-UHFFFAOYSA-N 493.541 3.953 0 40 JHAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1OC 2690994 ZEZPYBRCHJOSEG-UHFFFAOYSA-N 496.516 3.629 0 40 JHAB O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 2938198 QAILOWXZVOXKHZ-QFIPXVFZSA-N 487.419 3.698 0 40 JHAB O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1Cc1ccc(Cl)cc1 3105955 DFNXWGZKUZGYRW-CYBMUJFWSA-N 475.254 3.756 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cccc(F)c1 6632186 VWTUVOCYFSRHPS-HXUWFJFHSA-N 452.534 3.514 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1 8601511 WUYMUBFXPXLVHR-UHFFFAOYSA-N 475.983 3.591 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1 8672545 NMMCECJORDDLGS-IBGZPJMESA-N 477.594 3.676 0 40 JHAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 8720507 VTEDZLMXPZZERM-UHFFFAOYSA-N 492.026 3.651 0 40 JHAB O=C(NCc1ccc(F)cc1)c1cc(I)cc(I)c1O 8782164 QEVBYHQFBYRSIC-UHFFFAOYSA-N 497.045 3.671 0 40 JHAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(=O)NC3CC3)nnc2N2CCCC2)cc1 8893261 FNRIOIZINPIIBM-UHFFFAOYSA-N 476.606 3.799 0 40 JHAB Cc1cc(N2CCN(C(=O)Cn3c(-c4cscn4)nc4ccccc43)CC2)nc(C(C)C)n1 8898913 MRYJKYZCNCCHNL-UHFFFAOYSA-N 461.595 3.730 0 40 JHAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 9062517 VKDMJPMNWLTPLT-UHFFFAOYSA-N 471.623 3.721 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9377143 YAONNXRSCBYHRA-UHFFFAOYSA-N 466.538 3.644 0 40 JHAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9463781 WGITWTAOIJJYLY-MRXNPFEDSA-N 479.920 3.893 0 40 JHAB Cn1c(CCC(=O)Nc2ccnn2C2CCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9466519 UIBXSCBYLZFSKQ-UHFFFAOYSA-N 484.626 3.631 0 40 JHAB COc1ccc([C@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1 9481913 VJVCMOIKHJWJFZ-QFBILLFUSA-N 464.609 3.530 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(C(C)=O)cc2)c1 9490985 PAQAHCIYMHYMTM-UHFFFAOYSA-N 490.559 3.508 0 40 JHAB COc1ccc([C@@H](CNC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)N2CCCCC2)cc1 9501144 ACYHLEQUKWTUEL-AREMUKBSSA-N 499.677 3.756 0 40 JHAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1 9508292 OABIADQLJKJOKR-UHFFFAOYSA-N 461.034 3.795 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(S[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nnc12 9508550 KGHRLCHZNFQNHT-FQEVSTJZSA-N 493.564 3.907 0 40 JHAB O=C(c1ccccc1)c1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 9516148 DQJVFWVDXGCFSX-UHFFFAOYSA-N 466.534 3.594 0 40 JHAB CC(=O)N1CCCc2cc(S(=O)(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)ccc21 9548896 DDFYEXQVMRBMSU-UHFFFAOYSA-N 456.564 3.848 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)nc2ccccc2c1=O 9562789 CNUYNFTYKCWLPZ-NRFANRHFSA-N 473.554 3.598 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 9580750 DSJXVYXSFBFJCZ-UHFFFAOYSA-N 476.558 3.581 0 40 JHAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCC[C@H](C)C4)nnc23)cc1 9633144 GNFFZVURZBAJCQ-KRWDZBQOSA-N 461.591 3.946 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CC=C(c2ccccc2)CC1 9671534 DEOZMLHRTDIVOV-UHFFFAOYSA-N 476.554 3.823 0 40 JHAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(-c3nccs3)cc2)c1 9716743 KCZZCVZFWXURAK-UHFFFAOYSA-N 456.593 3.913 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccco1 9847607 CWIUXMSPJMHBOA-VBKZILBWSA-N 460.943 3.564 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 9873793 IVORDQYNNHEFKG-UHFFFAOYSA-N 496.614 3.796 0 40 JHAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1 9983073 YNLCMZFPQUSZFP-UHFFFAOYSA-N 481.549 3.582 0 40 JHAB O=S(=O)(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccc(Cl)c(C(F)(F)F)c1 10518245 VQMSGLHBCXDAMP-UHFFFAOYSA-N 454.879 3.600 0 40 JHAB Cc1ccc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1S(=O)(=O)NCc1ccccc1 10902865 UZZFAEBMOJXGAE-UHFFFAOYSA-N 477.586 3.752 0 40 JHAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2cc(-c3cccs3)nc3c2cnn3CC)CC1 11302431 CHOUFMJDENCIBO-OAHLLOKOSA-N 484.578 3.527 0 40 JHAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12 11865647 BJTZZEBZJSIVGA-OAQYLSRUSA-N 458.470 3.992 0 40 JHAB biogenic Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc4c(nc5sccn54)s3)CC2)c1C 12541040 HAUUVZNJWBKQKM-UHFFFAOYSA-N 453.593 3.624 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2 12562453 WZIVIONEHZTOKG-GXDHUFHOSA-N 473.595 3.944 0 40 JHAB COc1ccc(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nnc2-c2ccc(Cl)cc2)cc1 12597763 SPTPVZIFUZSXKH-QGZVFWFLSA-N 459.959 3.908 0 40 JHAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O 12692890 RSXLEUKEOMZNGX-FQEVSTJZSA-N 488.997 3.514 0 40 JHAB Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)cc1 12696920 YNLWJQPDYTZPLS-OAQYLSRUSA-N 469.607 3.547 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3cccc(C(=O)NC4CC4)c3)[nH]c(=O)c2c1C 12803888 KAVJEXCRIMDZAW-ZDUSSCGKSA-N 456.593 3.754 0 40 JHAB CN(C)C(=O)c1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)cc1 12845717 WTFXCJIHOLSJOF-UHFFFAOYSA-N 489.956 3.912 0 40 JHAB CCOc1ccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1S(=O)(=O)N1CCCC1 12903955 VYNDMBQTRSOWED-NRFANRHFSA-N 474.579 3.680 0 40 JHAB CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 13132719 ANNGZEHZOVRNDC-UHFFFAOYSA-N 457.350 3.630 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3[nH]cnc23)n1 13561663 PGNJOJFMHBLPLZ-UHFFFAOYSA-N 468.564 3.621 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCO4)C2)cc1Cl 13567119 NZPROXJLWDCHGN-AWEZNQCLSA-N 466.943 3.507 0 40 JHAB Cc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1S(=O)(=O)c1ccccc1 13585988 QBTBUDJHQRWERM-UHFFFAOYSA-N 472.632 3.985 0 40 JHAB COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)c1 14084875 LLEYNLRLIZZQII-UHFFFAOYSA-N 465.575 3.976 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1 14753884 HLEULQFLANLDEW-UHFFFAOYSA-N 481.578 3.676 0 40 JHAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1ccc(Br)cc1 15238287 OLPYIPBENJMSQJ-OFVILXPXSA-N 495.373 3.879 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1sc2cccc(F)c2c1C 15638172 MGKJKKOPMKAJGN-UHFFFAOYSA-N 477.583 3.546 0 40 JHAB COc1ccc(NC(=O)c2ccoc2)cc1S(=O)(=O)Nc1ccc(I)cc1 16226089 UUVREPJRRWHAKG-UHFFFAOYSA-N 498.298 3.946 0 40 JHAB CCOc1cc(/C=c2/sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)ccc1OC(C)=O 16728865 MYHBHDOTJULDDD-LPYMAVHISA-N 479.558 3.725 0 40 JHAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1cccnc1Nc1ccccc1F 18250764 MLHAOBWTXOZSIL-UHFFFAOYSA-N 464.497 3.835 0 40 JHAB COC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1ccc(Br)cn1)C(F)(F)F 19944504 JTLLIHCQJIECLU-HNNXBMFYSA-N 466.641 3.771 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 20025153 PYGIACZVLNFABS-GOSISDBHSA-N 468.575 3.716 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 20456285 MDZJFUPDARTCPD-QGZVFWFLSA-N 472.538 3.916 0 40 JHAB COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1 20463303 FJALPMKAAODFQU-VXKWHMMOSA-N 483.584 3.600 0 40 JHAB biogenic,in-vitro CCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)c1 22537276 ZCCKEIPMIVWFED-UHFFFAOYSA-N 455.321 3.910 0 40 JHAB C[C@H](NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1 22716795 LABIRDWSKIIQEF-AWEZNQCLSA-N 453.436 3.877 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1 22805584 OTYKACABPIUTKN-UHFFFAOYSA-N 460.607 3.855 0 40 JHAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CCCN(CC(=O)N4CCCC4)CC3)ccc21 22922066 BDTBYDSKGKTRQV-NRFANRHFSA-N 475.637 3.772 0 40 JHAB COc1ccccc1CN1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1 22929769 WFVXNSPSXQGXME-XMMPIXPASA-N 478.597 3.838 0 40 JHAB CCN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2C)CC1 24975523 KDAVSMWORYKWGR-QHCPKHFHSA-N 491.057 3.582 0 40 JHAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C[C@H](O)COc1ccc(-c2ccccc2)cc1 24992474 IXIHVCQWTQSPSR-DEOSSOPVSA-N 461.562 3.543 0 40 JHAB O=C(c1cc(=O)c2cc(Br)ccc2o1)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1 28251357 IGWRGFJUBKWCSU-OAHLLOKOSA-N 494.338 3.524 0 40 JHAB O=C(COc1ccc2ccccc2c1Br)NCc1ccnc(N2CCOCC2)c1 30108382 CBWBMZDJOPZDCV-UHFFFAOYSA-N 456.340 3.529 0 40 JHAB CC(=O)c1cc(C)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 32624206 FGNSPTURABQYEJ-UHFFFAOYSA-N 462.886 3.973 0 40 JHAB NC(=O)[C@@H]1CC(C(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)=NN1c1ccccc1 32779803 ARYPTJFOGWKWQT-KNQAVFIVSA-N 457.559 3.598 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)o1 33793012 CSDRJLITYIYZPP-BKUYFWCQSA-N 498.495 3.753 0 40 JHAB CCn1nc(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C 35677791 XCZYRTSJGNBVQJ-QKSFETHESA-N 497.624 3.707 0 40 JHAB COc1cc(OC)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccnc3)no2)c1 38651901 DVDDDQPHFFZQLT-UHFFFAOYSA-N 458.521 3.702 0 40 JHAB COc1cc(OC)cc(-c2nn(CN3CCC[C@@H](C(=O)Nc4ccccn4)C3)c(=S)o2)c1 40149171 QJPFXLUPSWILEV-OAHLLOKOSA-N 455.540 3.593 0 40 JHAB CCCn1cnc2nc(COc3ccccc3NC(=O)c3cccc(Br)c3)cc(=O)n21 41077125 RYNSJWBGQADCSS-UHFFFAOYSA-N 482.338 3.895 0 40 JHAB Cc1nc(C)c(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)o2)s1 49029352 IUNAPHJWOPPTLF-UHFFFAOYSA-N 488.016 3.564 0 40 JHAB O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)Nc1cccc(Cl)c1 61719034 JOGRWUUXJXFJTF-UHFFFAOYSA-N 458.349 3.515 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(OC)cc3OC)Oc3cc(C)ccc32)cc1 64986380 NOFHQQKBJQWMNA-DEOSSOPVSA-N 498.557 3.616 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1cccc(C(F)(F)F)c1 67219133 UEFGWYSXXFJSSP-UHFFFAOYSA-N 480.406 3.871 0 40 JHAB Cc1ccc(N2CCN(c3c(C(=O)N4CCOCC4)cnc4ccc(Cl)cc34)CC2)cc1 67288116 SCBGUEUOTZNVFF-UHFFFAOYSA-N 450.970 3.996 0 40 JHAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)N[C@H](C)c4ccc(OC)c(OC)c4)c3)c2)n1 71768466 AIXPITRLPCLBSX-OAHLLOKOSA-N 462.510 3.778 0 40 JHAB Cc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC3CCCC3)[C@@H]4C2=O)c1 100442975 HRVPYYPZJFBQSJ-SXFUUEIQSA-N 480.605 3.607 0 40 JHAB CC(C)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 101166559 MASLWBOKCGOADB-RTBURBONSA-N 470.327 3.504 0 40 JHAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)N1CCN(c2ccc(F)cc2)CC1 113626530 USZWXZWYXYJMOM-ZRZAMGCNSA-N 479.577 3.722 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222573524 MVXHDJNZBGROEB-NRFANRHFSA-N 498.020 3.577 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222929367 GHNYDKVOFHFOOD-LJQANCHMSA-N 494.057 3.748 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 223289588 DZTOTSNMINJVIE-HNNXBMFYSA-N 499.004 3.916 0 40 JHAB COc1cccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224035586 PJGQUFFDFYASOB-SFHVURJKSA-N 470.566 3.567 0 40 JHAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C 224066666 NFUPGCDEPHGDBO-IBGZPJMESA-N 491.629 3.541 0 40 JHAB COc1ccccc1OCCNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C 224080980 GAHKRTKPCHWZMC-UHFFFAOYSA-N 454.548 3.922 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224127023 ZHBHCBSXXAOGTQ-JOCHJYFZSA-N 473.639 3.520 0 40 JHAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 224253528 MEJUPYGAPXFLPY-UHFFFAOYSA-N 453.402 3.656 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 224509870 JUXSZKYTJKAUCA-QHCPKHFHSA-N 457.640 3.760 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccccc2)cc1 224767310 UJGMSYHJPNKOHS-UHFFFAOYSA-N 493.629 3.803 0 40 JHAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C 225502942 WTMCMLDFBGMIGY-DNQXCXABSA-N 463.607 3.758 0 40 JHAB C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226011779 VMVQQEMPFYJOTO-MRXNPFEDSA-N 454.600 3.671 0 40 JHAB CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)ccc2nc1O)c1nnnn1C[C@H]1CCCO1 253500025 ZEPADLLWURPNBF-ZJSXRUAMSA-N 474.565 3.726 0 40 JHAB Cc1cccc(OCCN2CCN(c3ncc(C(=O)O)c(CCc4ccc(F)cc4)n3)CC2)c1C 257212616 CEFLWMMSHGQZPG-UHFFFAOYSA-N 478.568 3.917 0 40 JHAB COc1ccc([C@@H]2CN(C(=O)C3(Cc4ccccc4F)CCN(C(C)=O)CC3)CCN2C)cc1 257303905 SJGITDSBLLUREX-VWLOTQADSA-N 467.585 3.521 0 40 JHAB Cc1cc(Nc2cccc([C@H]3CN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CCO3)n2)[nH]n1 257318116 VMPBVXVXHFHXJE-RTBURBONSA-N 470.574 3.546 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1OC 408561439 SLLVYRQDCPUMNV-CQSZACIVSA-N 472.485 3.762 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)CCc3ccccc3)C2)cc1C 408583758 JTKJCMODRWXPBL-IRLDBZIGSA-N 458.624 3.932 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1 408595148 UBEJNWMTXGSKIT-QGZVFWFLSA-N 474.579 3.880 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 408662909 OCHRDTQGXYTFPR-QFIPXVFZSA-N 494.544 3.692 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCCCC1 408693379 REEFAMBDKCISSV-UHFFFAOYSA-N 485.606 3.748 0 40 JHAB CCOc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccccc1 408925254 LLAWUEAJONCPEM-UHFFFAOYSA-N 450.626 3.929 0 40 JHAB Cc1ccc(CN(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 409006233 ZFKVJFGSHPBIDZ-UHFFFAOYSA-N 452.532 3.862 0 40 JHAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409069710 VLXGGHHXWYWGCI-VIZOYTHASA-N 495.713 3.760 0 40 JHAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)c1ccccc1 1775963840 GKHFHUQXDKVBTH-KRWDZBQOSA-N 460.412 3.762 0 40 JHAB biogenic,in-vitro CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(F)cc3)c2=O)=N1 635460 QEJRPDHZVAMYOV-ZMUHTPIZSA-N 456.564 3.635 0 40 JHAB Cc1c(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872961 PUYXJLVIHLVCBW-HXUWFJFHSA-N 467.784 3.952 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc2c1 875044 TWOSXABNASMCCL-FQEVSTJZSA-N 465.575 3.621 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 927508 MLRZFRACENCOGZ-UHFFFAOYSA-N 476.581 3.879 0 40 JHAB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2 1264693 XEMRVFGXERVLIP-UHFFFAOYSA-N 468.357 3.912 0 40 JHAB COC(=O)/C(=C/c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OC)cc1)NC(=O)c1ccccc1 2126996 FCAFDKVHMNNVEV-BOYKQRMESA-N 484.508 3.574 0 40 JHAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)NCc1ccc2c(c1)OCO2 3563407 UQVXOXHLVTZOQN-UHFFFAOYSA-N 455.470 3.741 0 40 JHAB CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F 4177317 RHWZPBQQSXDQMI-IBGZPJMESA-N 489.903 3.653 0 40 JHAB Cc1c(NS(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 6260212 LJGJPHMDHUMWHN-SFHVURJKSA-N 490.585 3.776 0 40 JHAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1 6282730 PLECVBRPOAPOHS-HSZRJFAPSA-N 462.529 3.676 0 40 JHAB O=C(Nc1ccc(Br)cn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8747157 APKCEYJXUZRUKB-UHFFFAOYSA-N 458.337 3.848 0 40 JHAB COc1ccc(C(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCC1 8881331 RYONYMULSUUXCB-ASXFNGKXSA-N 475.607 3.811 0 40 JHAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2N)cc1OC 8882032 JURAXYCIKGPDFU-NSHDSACASA-N 482.393 3.952 0 40 JHAB CCn1c(SCC(=O)c2ccc(C)cc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093074 HTCGOQKWZSVSDB-UHFFFAOYSA-N 473.620 3.669 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(CSc3nnc(C)n3-c3ccccc3)nc2c1 9201629 ZKFBPOIMLHXTRW-UHFFFAOYSA-N 456.597 3.775 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2c[nH]c3ccccc23)CC1 9221066 DXFMIMBWZNOFGX-UHFFFAOYSA-N 497.665 3.522 0 40 JHAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc(OC)c1OC 9369152 SYURXTYFSBYXDH-UHFFFAOYSA-N 478.527 3.686 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nnc2N2CCOCC2)cc1 9468925 OJDSUBVCNJINBY-CTNGQTDRSA-N 455.628 3.686 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)cc3)CC2)cc1 9492335 OWJCNNHVDOMEBE-UHFFFAOYSA-N 480.586 3.811 0 40 JHAB C[C@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(CCc4ccccc4)c(=O)n3C)n2C1 9519057 OPDIUQHGGXTXCN-INIZCTEOSA-N 494.393 3.690 0 40 JHAB Cn1c(C[C@@H](NC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2ccccc2)nc2ccccc21 9675652 BVJCECNKWNDOLU-HSZRJFAPSA-N 474.586 3.827 0 40 JHAB Cc1ccccc1OCc1nnc(S[C@H](C)C(=O)NC[C@@H]2CCCO2)n1-c1ccccc1 9953254 VAXOXCYIVHZASE-QUCCMNQESA-N 452.580 3.931 0 40 JHAB CN(C)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2ccc(Cl)cc2s1 10461278 PCPRZAYEJXUSHU-UHFFFAOYSA-N 456.955 3.812 0 40 JHAB C[C@@H](OC(=O)Cc1csc(COc2ccc(F)cc2)n1)C(=O)Nc1ccc2c(c1)OCO2 10754131 XALUSAMGCOGRSB-CYBMUJFWSA-N 458.467 3.703 0 40 JHAB CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2cc(C(F)(F)F)ccc2N2CCCC2)c1 10844191 WNDISHPBCRRUKC-UHFFFAOYSA-N 470.517 3.607 0 40 JHAB COc1ccc(C2=NN(C(=O)CN(C)Cc3ccccc3N3CCOCC3)[C@H](c3ccco3)C2)cc1 12523332 VGTLMJKVNJLSOS-SANMLTNESA-N 488.588 3.935 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CN[C@H](c3ccc4c(c3)OCCCO4)C(C)C)cc2)CC1 12533929 STSQUHPKPJBDMA-MHZLTWQESA-N 466.626 3.915 0 40 JHAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 12557315 LKXZXCUKPOWXBO-HNNXBMFYSA-N 460.007 3.991 0 40 JHAB COc1ccc(NC(=O)CNC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1Cl 12747983 MJIAUCYWZOAXDY-UHFFFAOYSA-N 479.967 3.579 0 40 JHAB COc1cc(CC(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc(OC)c1OC 12770433 MWNIBNIXMWYWRT-IAGOWNOFSA-N 476.595 3.845 0 40 JHAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1(c2cccc(Cl)c2)CCC1 12785346 SCAQBMHBLJCNIB-UHFFFAOYSA-N 452.935 3.560 0 40 JHAB CCOC(=O)c1sc2nnn(C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)c(=O)c2c1C 12849249 XINBIYWBRUDHIM-MRXNPFEDSA-N 481.530 3.570 0 40 JHAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 12857642 AKAMERVALFNQCU-AWEZNQCLSA-N 479.455 3.658 0 40 JHAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1 12864847 CUFIHNJUVLYAIF-UHFFFAOYSA-N 485.028 3.540 0 40 JHAB CCOc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 13121599 SCGMPHMWSHKIPL-UHFFFAOYSA-N 461.580 3.725 0 40 JHAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 13148555 XLQMUCXJFIPGEN-IBGZPJMESA-N 474.561 3.577 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 13673289 YBHUXZAYEWCRKT-UHFFFAOYSA-N 484.574 3.614 0 40 JHAB O=C(c1ccco1)N1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)CC1 13733569 NFKRWGWPEQQFTL-UHFFFAOYSA-N 460.559 3.881 0 40 JHAB Cc1cc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c(C)n1C[C@H]1COc2ccccc2O1 14361549 KEMQBCCQBNTGCX-SFHVURJKSA-N 472.497 3.826 0 40 JHAB CCC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 15623768 JHPQHJRYLRDBGV-IVZQSRNASA-N 465.333 3.793 0 40 JHAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 15956716 PUUVTTBZTROTSW-YXMNTCDSSA-N 489.531 3.713 0 40 JHAB biogenic Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 16254155 YVYZRPQJZMQUED-UHFFFAOYSA-N 492.026 3.818 0 40 JHAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16700285 SIQXIWOPTWILHT-FCKOQQNDSA-N 492.597 3.594 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)cc2c1 19220985 CDCBAKLPKFUJTE-UHFFFAOYSA-N 452.530 3.732 0 40 JHAB CCOc1ccccc1CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 20105513 XYPUIWMGCRSZMB-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 20109201 HCZMKKWICLSILY-UHFFFAOYSA-N 478.593 3.910 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 20235785 CWZMOJFBSUXWAH-UHFFFAOYSA-N 484.574 3.533 0 40 JHAB COc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3nc(C)ccc3c2=O)cc1 20579651 XPUBCRHBBPKWPY-UHFFFAOYSA-N 457.486 3.592 0 40 JHAB Cc1cc(O)c([C@H](c2cccc(F)c2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698234 MOBGZVUUMDVKCM-SANMLTNESA-N 474.536 3.949 0 40 JHAB COc1ccc(OC)c([C@H](c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3)CC2)c1 22929826 QAQWAVUGGLFYQY-RUZDIDTESA-N 464.614 3.644 0 40 JHAB O=C1C[C@H](N2CCN(Cc3ccc(Cl)s3)CC2)C(=O)N1c1ccc(Br)cc1 22931646 ZNJKQXCLBZTHOY-INIZCTEOSA-N 468.804 3.614 0 40 JHAB CCCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12 23125479 RKOPROOKMWHJCO-CQSZACIVSA-N 485.947 3.590 0 40 JHAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23968259 KNAPTLXQNLRCGG-UHFFFAOYSA-N 499.518 3.888 0 40 JHAB COc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4cccc5cc(C)cnc45)CC3)co2)cc1 24670493 SFLHCOWKQHHZHW-UHFFFAOYSA-N 478.574 3.713 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(C)no2)c1 25401246 RUOSYDPIPJCSFM-UHFFFAOYSA-N 450.900 3.827 0 40 JHAB COc1cc(CSc2n[nH]c(=O)n2CCc2ccccc2)c(OC)cc1Br 26266775 OMGNBXPCGPHBJX-UHFFFAOYSA-N 450.358 3.886 0 40 JHAB CC(C)OC(=O)C[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1Cl 30500120 LZRUXMZRCROKLY-HXUWFJFHSA-N 464.971 3.828 0 40 JHAB CCOc1cc(CNC[C@H](Cc2ccccc2)N(CC)CC)ccc1O[C@H](C)C(=O)N(C)C 30902912 YAXBBGQWVRKGLH-QPPBQGQZSA-N 455.643 3.984 0 40 JHAB O=C(Nc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 32652472 LWOAJWQBWHSIGL-UHFFFAOYSA-N 453.539 3.585 0 40 JHAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)/C=C/c4ccc5c(c4)CCO5)CC3)n2)cc1 32913251 DYGMOQGHFKQEFZ-YRNVUSSQSA-N 458.562 3.770 0 40 JHAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1Cl 34702527 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474.496 3.767 0 40 JHAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C)c1sc(C)nc1C 69976849 WZPTXXRBOIQDKY-BBFGUCIUSA-N 453.655 3.649 0 40 JHAB O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)NCc1ccc(Cl)cc1 71284009 UTJVIOCTJDJTKN-UHFFFAOYSA-N 450.970 3.672 0 40 JHAB CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)N1CCN(c2ccccc2F)CC1 71327908 DSVUKOCTSWCTEJ-UHFFFAOYSA-N 462.569 3.712 0 40 JHAB O=c1[nH]nc(-c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)c2)[nH]1 71793599 FSEHJMNRDLHJHD-UHFFFAOYSA-N 452.336 3.603 0 40 JHAB COc1ccc(-c2n[nH]cc2[C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 96116637 BIHCPASWYDMXNX-XOBRGWDASA-N 469.567 3.892 0 40 JHAB CCc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 100431137 OTIUDBMHFPOUGK-QKSWYADASA-N 499.611 3.992 0 40 JHAB Cc1ccc(C(=O)[C@H](C)OC(=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 100664161 KRSNHIFJDNQGEF-MBYKNUEJSA-N 455.510 3.981 0 40 JHAB 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JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)cc3)C(=O)[C@H]21 408659858 KCJHOHONUFBAMD-DYJHZFTCSA-N 458.514 3.801 0 40 JHAB C[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408670945 XTAFOOLRKHZBKR-ZYEGKOGWSA-N 498.510 3.588 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1C(=O)N1CCCC1 408693107 HKETUCHVXSYILM-UHFFFAOYSA-N 453.358 3.803 0 40 JHAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1 409197685 MDPCTFUXIUELJG-ZHZULCJRSA-N 464.499 3.556 0 40 JHAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 409256737 PJDUWAXWCIPMKJ-SANMLTNESA-N 491.569 3.779 0 40 JHAB CCc1nccn1CCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1OC 585270221 DCSMCIZJQQOQRN-MHZLTWQESA-N 465.594 3.939 0 40 JHAB Cc1nccn1CCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)c1 585274875 QAKZKLWXNIDLTB-RUZDIDTESA-N 471.985 3.566 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 883369 RYEBGGAIGQKHSK-UHFFFAOYSA-N 466.515 3.607 0 40 JHAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1F)OCCO3 919508 PVUXGMPQQBVPLQ-UHFFFAOYSA-N 498.507 3.969 0 40 JHAB O=c1c2ccccc2nnn1CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 2662141 ZOCLCHCTCRKWNE-OAQYLSRUSA-N 470.514 3.635 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 3273708 WBOHKDWMYHMBLU-UHFFFAOYSA-N 462.911 3.515 0 40 JHAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 3301070 HELLACAYKAZATG-UHFFFAOYSA-N 461.547 3.643 0 40 JHAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCCO2 3372332 SFLIBDUIMZNGCH-HNNXBMFYSA-N 463.515 3.928 0 40 JHAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1)c1ccc(F)c(C(F)(F)F)c1 8601910 BOXADTSKGXEUSQ-HNNXBMFYSA-N 483.486 3.993 0 40 JHAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 8752661 XCTUOIPZWASFIP-SJLPKXTDSA-N 480.656 3.950 0 40 JHAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC1 8831654 UMMLSGDVFKOESY-UHFFFAOYSA-N 451.379 3.789 0 40 JHAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc1Cl 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CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 12497386 VPPKWRWNSCJSDR-UHFFFAOYSA-N 467.595 3.954 0 40 JHAB CCOC(=O)[C@@H]1CCCCN1Cn1nc2n(-c3ccccc3C)c(=O)c3ccccc3n2c1=S 12522764 GLMXILMAZIVPLU-NRFANRHFSA-N 477.590 3.853 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CC=C(c2ccccc2)CC1 12534044 ADKRCGMSKTVOKW-UHFFFAOYSA-N 479.581 3.651 0 40 JHAB CCCn1c(CCC(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N(CC)CC)ccc21 12602511 GAJMALQNEJEOPU-UHFFFAOYSA-N 468.623 3.999 0 40 JHAB Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12714618 MEBMNIKVEPZTEU-NRFANRHFSA-N 495.605 3.789 0 40 JHAB CCCCn1c(N)c(N(C(=O)COc2ccc(-c3nc(C)cs3)cc2)C2CCCC2)c(=O)[nH]c1=O 12775225 LWEAHZXFSBYDPJ-UHFFFAOYSA-N 497.621 3.705 0 40 JHAB C[C@@H](SCc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 12795654 FXTFKMYLKZSRAU-GFCCVEGCSA-N 456.973 3.549 0 40 JHAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc(Cl)c1OC(C)C 12809217 DNMGNGLMZNBKFJ-UHFFFAOYSA-N 473.016 3.652 0 40 JHAB CC(C)[C@@H](NCC(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 12916857 LOWYQTOWYAWZRX-AREMUKBSSA-N 453.583 3.606 0 40 JHAB CCN(C(=O)c1ccc(SCc2cscn2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12924001 GQZDLVCVYIUTDL-UHFFFAOYSA-N 493.614 3.583 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 13073066 XKDTUGVBOCTNAQ-QMHKHESXSA-N 488.587 3.528 0 40 JHAB O=C(c1cccc(F)c1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13083537 TVAHVWNWLJMACU-INIZCTEOSA-N 466.904 3.788 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C3CC3)n1Cc1ccccc1)OCO2 13114741 XRLDENFVWCDLFF-UHFFFAOYSA-N 450.520 3.866 0 40 JHAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)N1CCNC1=O 13128154 KDMLYMWOFIBWLO-OAHLLOKOSA-N 471.970 3.591 0 40 JHAB CCN(CC)CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O 13134930 VMGJWWCWZSFPKS-UHFFFAOYSA-N 450.608 3.958 0 40 JHAB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O[C@H](C)C(N)=O)cc(OC)c1OC 13149519 NTFSHSFGWRHOMC-DSQDWWTGSA-N 462.502 3.778 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)cc2c1 13496090 KQUWBCPTKLENEX-KBMIEXCESA-N 472.593 3.977 0 40 JHAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 13678561 JJDDPCJHGGOEKQ-LJQANCHMSA-N 493.585 3.957 0 40 JHAB Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(Cc4ccco4)c(=O)[nH]c3=O)N2)cc1 13748775 CDTCPRNYTMGDDN-UHFFFAOYSA-N 472.345 3.679 0 40 JHAB O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 14120088 YLKUZIYQRIXLBF-LPHOPBHVSA-N 480.615 3.616 0 40 JHAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)[C@@H]1C 14124875 JBAUZWCWBNLTIL-HMFYCAOWSA-N 470.591 3.536 0 40 JHAB C[C@H]1c2ccsc2CCN1C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 14167807 ACBIKHYSRAAZAS-MGPUTAFESA-N 482.631 3.930 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1 15505092 VCLZYRHQYSTMRR-UHFFFAOYSA-N 451.548 3.885 0 40 JHAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)C1=NN(c2ccccc2)C(=O)CC1 15518561 LTKQLECACPTNCM-UHFFFAOYSA-N 456.458 3.789 0 40 JHAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(C)c(F)c3)ncc2S1(=O)=O 15731764 HOSBSLOAZIWCBE-UHFFFAOYSA-N 458.540 3.851 0 40 JHAB O=C(Nc1cc2c(cc1Cl)OCO2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 16477197 RZBJIKURIMICDQ-UHFFFAOYSA-N 499.976 3.832 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19568065 QQJSTNNGJQGEIM-DEOSSOPVSA-N 487.608 3.504 0 40 JHAB Cc1ccc(-c2nc(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cs2)cc1 19676450 KQQVTBGIXOYUHF-UHFFFAOYSA-N 465.560 3.891 0 40 JHAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1OC 20008322 RTMJOMHJDDDNCK-JTSKRJEESA-N 486.565 3.610 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)CC2)cc1C 20018360 NABJPRNRBLCLIF-SFHVURJKSA-N 490.622 3.689 0 40 JHAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1)c1ccc(Br)cc1 20019278 DUGWHGMHTAGEMV-HNNXBMFYSA-N 481.412 3.926 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 20024811 SSILRHNBMUJDQR-QGZVFWFLSA-N 454.548 3.673 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(C)c1 20450501 SUHWEJYJHFFNMG-JOCHJYFZSA-N 472.607 3.785 0 40 JHAB Cc1oc(-c2cccs2)nc1CC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 22476267 USFZVBXSUZKIKP-INIZCTEOSA-N 464.547 3.698 0 40 JHAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O)N1CCc2ccccc21 23108729 RVMDHJCZZVSNQB-UHFFFAOYSA-N 457.559 3.710 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(OC)c1 23116001 LFVNUONIWNSXQE-UHFFFAOYSA-N 458.580 3.622 0 40 JHAB COc1ccc([C@H](CNC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)N2CCCC2)cc1 23844914 FBIDBGAOMHKHHR-NRFANRHFSA-N 477.531 3.778 0 40 JHAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 32739406 HZYGQJJKHLHVNE-KRWDZBQOSA-N 451.486 3.901 0 40 JHAB Cc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 32747062 LMMUKNNEPZXGBW-SFHVURJKSA-N 498.630 3.592 0 40 JHAB CCOc1cc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1OC(F)F 32752684 MACYJNYCLGKHCC-UHFFFAOYSA-N 469.506 3.831 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3cc4c(cc3Br)OCO4)C2=O)o1 33532672 CHMMPJPVRAFYGF-WCSRMQSCSA-N 466.265 3.794 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 33652780 LHGNHJRTTWLBOJ-HNNXBMFYSA-N 467.551 3.526 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3cccc(F)c3)C2=O)o1 35343160 XOTPVVVIQOYZGH-WQRHYEAKSA-N 495.419 3.785 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)cc1OC 36631348 LNNOJIMYCUZQCS-UHFFFAOYSA-N 493.383 3.905 0 40 JHAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 38755292 KMXOYENTNVGJCO-KSSFIOAISA-N 454.976 3.779 0 40 JHAB CCc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21 38828144 VVUQBDJNYXGPAW-NRFANRHFSA-N 485.588 3.856 0 40 JHAB COc1ccc(CCN(C)C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1OC 39984907 XNILHZZAMYYMOZ-UHFFFAOYSA-N 451.523 3.580 0 40 JHAB COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)N[C@H]1c1cnc(N2CCCC2)nc1 40152384 WOPIOJQRRCJYKX-SFHVURJKSA-N 477.512 3.978 0 40 JHAB O=C1C[C@H](C(=O)NC2CCCCC2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1 40399587 LYFHKWGPIJQAAX-LBPRGKRZSA-N 450.326 3.695 0 40 JHAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(Cl)cc4)c3N)c(C)o2)cc1 49004388 IEBNTRSKSHCFEK-UHFFFAOYSA-N 466.929 3.854 0 40 JHAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@H](C)C1 57050820 XIFRYTSNNPDFRG-OAHLLOKOSA-N 470.957 3.766 0 40 JHAB O=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)Nc1cccc(S(=O)(=O)C2CCCC2)c1 58304542 RVTKPYIHAGKJJR-HXUWFJFHSA-N 456.486 3.975 0 40 JHAB COc1cc(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)ccc1OC(F)F 62485008 PRBKEWVOBBCAKI-UHFFFAOYSA-N 478.883 3.958 0 40 JHAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1nc2ccccc2s1 67218720 MUNQJJITCWDPBE-UHFFFAOYSA-N 468.585 3.777 0 40 JHAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)CSc3nc4ccccc4s3)C2)cc1 68834219 YEFVZDKSXUBFCG-QGZVFWFLSA-N 475.661 3.914 0 40 JHAB Cc1cc(NC(=O)[C@H](C)Oc2c(I)cc(Cl)c3cccnc23)n(C)n1 95350839 HPATUFBEVHZZEC-JTQLQIEISA-N 470.698 3.941 0 40 JHAB COc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)c(OC)c1OC 96118136 NKQAOOUASLBYIM-HXPMCKFVSA-N 463.556 3.519 0 40 JHAB CCCOc1c(Br)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC 96193450 SFTWQNURMWRIGG-UHFFFAOYSA-N 451.321 3.901 0 40 JHAB O=C1C[C@H](N(O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2=O)C(=O)N1c1cccc2ccccc12 96786957 RXVUVDLRDRGXJC-PSWAGMNNSA-N 479.492 3.648 0 40 JHAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 222634265 BJUDMPBAOZUKOW-LJQANCHMSA-N 450.560 3.564 0 40 JHAB C[C@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222678828 RJSAJHCVWWZHSP-IBGZPJMESA-N 496.585 3.680 0 40 JHAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C)C(=O)NCc2ccccc2OC)cc1 223003441 CSZVLZVVYQYBDV-HXUWFJFHSA-N 462.546 3.816 0 40 JHAB COc1ccc(C)cc1N([C@@H](C)C(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 223193809 INUNJMHTKDMBKT-HNNXBMFYSA-N 492.648 3.941 0 40 JHAB COc1ccccc1CN(C)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 223766869 JXDADIUOPZPZJM-UHFFFAOYSA-N 487.390 3.927 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 224021446 BJZUUCYXWIMTCO-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2nnc(NC(C)=O)s2)c1 224083259 JDTRTRCIKSXTSR-UHFFFAOYSA-N 454.917 3.752 0 40 JHAB CC[C@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224102682 RJKKZAMOTWTGHL-HXUWFJFHSA-N 469.003 3.705 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c(C)c1 224362964 PVQSZDISQHOCPO-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224778238 YHKAATQAHMUFBP-UHFFFAOYSA-N 453.004 3.952 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225125304 FELZOVPQDRQWFB-RTBURBONSA-N 494.057 3.601 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225179345 BHHPCKLOFYFWOC-KRWDZBQOSA-N 498.020 3.579 0 40 JHAB CCCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225525527 BHBBWHJTAONMOM-JOCHJYFZSA-N 458.624 3.934 0 40 JHAB 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0 40 JHAB COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccccc2)c(OC)c1 409116078 TVMIUMNTFIEUHA-UHFFFAOYSA-N 474.966 3.869 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1Cl 409134659 SSUUWSNIJYSORR-UHFFFAOYSA-N 485.993 3.717 0 40 JHAB CC(=O)N1CCC(CC(=O)N2CCC(c3ccccc3)CC2)(N2Cc3ccccc3C2=O)CC1 1548348284 KEONHZGQGFWWDH-UHFFFAOYSA-N 459.590 3.820 0 40 JHAB [O]/C(=C(/Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1 1560404563 CUOGVNXFCDCHCH-UHFFFAOYSA-N 498.522 3.707 0 40 JHAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCC2)cc1 913825 BXWHMZJFWVRXTH-UHFFFAOYSA-N 454.548 3.757 0 40 JHAB COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1 915125 LCGBLTVTYHZVJA-UHFFFAOYSA-N 477.542 3.525 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 916839 JWMIFIOVLCOVEV-UHFFFAOYSA-N 450.608 3.622 0 40 JHAB CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F 2050583 MEFINNBSDKGREX-UHFFFAOYSA-N 490.382 3.763 0 40 JHAB COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c(OC)c1 2887990 SOZKMIHLFGGBRP-CYBMUJFWSA-N 456.568 3.660 0 40 JHAB COc1ccc(NC(=O)[C@@H](NC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccc(OC)cc2)cc1 3615259 HSMGHNMLSJBQNN-KEFAJXOZSA-N 460.486 3.942 0 40 JHAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)n1 3998471 PNCSFUWKHMZOKN-UHFFFAOYSA-N 499.662 3.924 0 40 JHAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(OC)cc4)cc3)nn12 8832820 ACUWFKITEVZUDG-MDWZMJQESA-N 478.603 3.628 0 40 JHAB Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1 8995251 UWEMVVLBPORAQX-UHFFFAOYSA-N 462.525 3.906 0 40 JHAB Nc1c(C(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c(=O)[nH]c(=O)n1C1CC1 9058186 ZTMZTXWTYQREEJ-UHFFFAOYSA-N 471.589 3.609 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)OCO2 9128233 WSMRNUVGEUKLPM-IBGZPJMESA-N 458.561 3.607 0 40 JHAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1nccs1 9263705 NDQQFLWPLRDTIT-NSHDSACASA-N 450.977 3.708 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCC34CC5CC(CC(C5)C3)C4)nnc12 9284342 UXLGXZCSUHCJBH-UHFFFAOYSA-N 465.623 3.879 0 40 JHAB CN(C)c1ccc([C@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 9302989 BMCHSARPOKMTPF-XMMPIXPASA-N 458.562 3.626 0 40 JHAB COc1ccc([C@@H]2C[C@@H](c3ccc(OC)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9344891 GVTLANPTDJRFMC-BJESRGMDSA-N 485.544 3.897 0 40 JHAB CCCCCCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1ccc(Cl)cc1 9588860 ZOUXDRSDISHMQQ-UHFFFAOYSA-N 453.996 3.743 0 40 JHAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 9603686 ISSIPRGKFDCKQS-AREMUKBSSA-N 488.569 3.857 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)ccc1C 9613357 DOQVBPKMHQUIIJ-QFIPXVFZSA-N 495.601 3.824 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)C2=O)cc1 9639421 IBVPMIGGWRWPSO-UZTOHYMASA-N 478.593 3.956 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 10295535 HABBUOCFBUETOM-UHFFFAOYSA-N 458.923 3.961 0 40 JHAB CCC(C)(C)NC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCc1ccccc1 10346262 RAVFEDFBVGIYOL-UHFFFAOYSA-N 467.591 3.823 0 40 JHAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 12479978 OTDDPBXVJADNQV-BKMJKUGQSA-N 475.593 3.629 0 40 JHAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccc(N2CCN(C)CC2)nc1 12747015 CKBKDYKIVFEXFS-UHFFFAOYSA-N 453.768 3.575 0 40 JHAB COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)N2CCCC2)c1 12786293 AQIDLOPQJTVFCV-RUZDIDTESA-N 499.677 3.666 0 40 JHAB Cc1cc(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 12797953 OHVZIHAFEKCORT-UHFFFAOYSA-N 470.495 3.954 0 40 JHAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N(C)C)c1 12858092 JFRLLLPJLSNFEU-IBGZPJMESA-N 477.970 3.775 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)NCCc1c[nH]c2ccccc12 12868672 YVQKOEQLFIROJC-QPPBQGQZSA-N 465.575 3.892 0 40 JHAB biogenic CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 13064282 ZHRRVVJEFKEKGQ-UPVQGACJSA-N 480.613 3.988 0 40 JHAB O=C(CN1CCN(C(=O)COc2cccc(F)c2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 13147794 JFQRXZHPQREJNI-UHFFFAOYSA-N 473.854 3.660 0 40 JHAB O=C(O)C[C@@H](NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl)c1ccc(Cl)cc1 13343146 KNWCTBKUKPIUAR-CYBMUJFWSA-N 452.699 3.839 0 40 JHAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499498 BOJOBVNAGZUQDZ-QHCPKHFHSA-N 492.580 3.831 0 40 JHAB O=C(CCC(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)Nc1ccccn1 13501485 YLNUNSDFZWZAIS-NVQXNPDNSA-N 496.583 3.747 0 40 JHAB Fc1ccc(N2CCN([C@@H](c3ccc(Cl)cc3)c3nnnn3C[C@@H]3CCCO3)CC2)cc1 13504406 CQIUENRFABVTOC-VXKWHMMOSA-N 456.953 3.556 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13506627 YADJHEGHMGVRAB-XMMPIXPASA-N 479.533 3.753 0 40 JHAB CCn1c(CCC(N)=O)nnc1S[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 14197851 RKNYDLOPWRCSRU-JTQLQIEISA-N 460.610 3.596 0 40 JHAB Cc1c(-c2ccccc2)sc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c1C(=O)N1CCOCC1 16044523 DMHITLDTXVAQRP-IBGZPJMESA-N 493.585 3.776 0 40 JHAB COc1ccc(NC(=O)c2cn3ccc(C)cc3n2)cc1NS(=O)(=O)c1ccc(F)cc1 16179193 XHHBWZXOFCTRCW-UHFFFAOYSA-N 454.483 3.844 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 16188286 IUGLIGUMTMXZQQ-UHFFFAOYSA-N 466.865 3.635 0 40 JHAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCC[C@@H](C(F)(F)F)C1 18233165 NSMCFAULWLTYSX-LJQANCHMSA-N 481.540 3.612 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1 19222024 VAFAMONLBOOCII-HSZRJFAPSA-N 490.589 3.916 0 40 JHAB CN1CCN(C(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1 19943965 FKICQARVKABKHW-LJQANCHMSA-N 464.997 3.839 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1C 20007517 OPSZSFJWDRSGNB-OAQYLSRUSA-N 456.539 3.979 0 40 JHAB O=C(N[C@H]1CCCc2ccccc21)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008344 MGWSRNTWCGLRRA-BJKOFHAPSA-N 452.551 3.909 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 20150703 CMJKOGCJVKPULE-MTPWMDRRSA-N 464.562 3.946 0 40 JHAB CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)C2=O)cc1 20676180 STOABTCVMCLHKB-OAQYLSRUSA-N 471.435 3.959 0 40 JHAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1N1CCCCC1 20857320 WPKXRFOHGBCAAV-UHFFFAOYSA-N 487.622 3.926 0 40 JHAB C[C@@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)NCc1ccccc1 21121101 HWIDENJAJDNEQY-OAHLLOKOSA-N 474.485 3.627 0 40 JHAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21534576 CARVYUOASJUHGC-UHFFFAOYSA-N 485.491 3.799 0 40 JHAB Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)nc3s2)cc1 21884571 HMYCTPIOXNJROO-UHFFFAOYSA-N 465.966 3.742 0 40 JHAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C(N)=O)C1 22533055 XHUIAGXLJAPCJC-SECBINFHSA-N 452.399 3.861 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1 22694733 SHLDTDKYUBCFQG-OAQYLSRUSA-N 499.637 3.624 0 40 JHAB CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854729 FBDRPCQWTXOKMW-QFIPXVFZSA-N 463.607 3.975 0 40 JHAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1 23157313 IGHZGQSWFFHLER-FQEVSTJZSA-N 453.543 3.864 0 40 JHAB O=C(CCn1c(S)nc2cc(Cl)ccc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 23884911 WKXWCOSZCAMYEV-GOSISDBHSA-N 471.966 3.864 0 40 JHAB Cc1csc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@@H](C)C5)CC2)n1 24659086 SVFXTPMOKNXMBF-MRXNPFEDSA-N 484.695 3.740 0 40 JHAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110715 DMYMSCKJSTUODZ-OAHLLOKOSA-N 485.389 3.580 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)N(C)C)n2-c1ccc(OC)cc1 26490501 HJPWGDHZCCGRGO-INIZCTEOSA-N 490.651 3.633 0 40 JHAB CS(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(NC(=O)c3cnccn3)cc2Cl)cc1 26884648 DODNTESROYFALH-UHFFFAOYSA-N 465.318 3.692 0 40 JHAB Cc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1F 27171764 GORFXKJYRORUGG-UHFFFAOYSA-N 456.495 3.636 0 40 JHAB COc1ccccc1N1CCN(C(=O)[C@@H](C)n2nc(C(F)(F)F)c(Br)c2C)CC1 27936449 ADLWUCBWQGMREQ-CYBMUJFWSA-N 475.309 3.891 0 40 JHAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OCC 31289225 NZBZOUJULMLLDP-AZUAARDMSA-N 460.596 3.762 0 40 JHAB Cc1ccc(C(=O)OCC(=O)N[C@H]2CCOc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1 32745121 BOPUXFAEFLABSQ-NRFANRHFSA-N 498.532 3.732 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)C(C)C)cc1 33668802 FFCHQSFUNOOCCU-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB Cc1ccc(N(CCC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)S(=O)(=O)c2ccccc2)cc1 36390546 GWOHWYDFOLKRTN-GOSISDBHSA-N 479.558 3.939 0 40 JHAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)COc3cccc(F)c3)cc(=O)n21 41077118 BTUBGYQMQZDJPP-UHFFFAOYSA-N 485.903 3.861 0 40 JHAB CCCc1ccc([C@@H](C)N(CC(N)=O)C(=O)CSc2nnc(-c3ccc(OC)cc3)o2)cc1 48308939 ZHAFJICGCOCDHI-MRXNPFEDSA-N 468.579 3.865 0 40 JHAB CCN(CC)C(=O)COc1ccc(NC(=O)c2cnn(C)c2-n2c(C)ccc2C)cc1Cl 48356435 QMUQBTMUURIDDA-UHFFFAOYSA-N 457.962 3.981 0 40 JHAB CCc1ccccc1Sc1nccn2c(=O)n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)nc12 49009120 FJWMVDNNXVLVMS-UHFFFAOYSA-N 499.980 3.914 0 40 JHAB CCCCCCn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952460 PDNLZHUGZMNRMP-UHFFFAOYSA-N 493.439 3.633 0 40 JHAB COc1cc2c(cc1CNC(=O)Cn1cc(C=O)c3cc(Br)ccc31)OCCCO2 64987018 YITMIQBUODVCRY-UHFFFAOYSA-N 473.323 3.703 0 40 JHAB COc1cccc([C@@H](C)NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1 67317678 GKHLSJABLHCILU-MRXNPFEDSA-N 492.498 3.545 0 40 JHAB Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)NCCc4csc(-c5ccccc5)n4)C3)ncn2)n1 70656086 HENPQUYETYAGIK-NRFANRHFSA-N 487.633 3.978 0 40 JHAB O=C(Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)c1nc(-c2cccs2)n(-c2ccccc2)n1 71895182 KGDQJWHUTYUHDM-UHFFFAOYSA-N 480.513 3.670 0 40 JHAB Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1 79034015 RNPRNNYUHMYADJ-UHFFFAOYSA-N 477.121 3.949 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(Cc3c(C)nn(C)c3C)cc1)C=C2 95473457 MSGBBLUUPVUFCD-UHFFFAOYSA-N 474.561 3.639 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 96371235 HBOOTMFYSBLGFK-CQSZACIVSA-N 454.784 3.884 0 40 JHAB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 100395390 PSVROQUSGWSVJL-SJJUBHFPSA-N 458.358 3.611 0 40 JHAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCCOC(C)C)cc1OC 222732006 DJXFTWBOWFKAKG-HXUWFJFHSA-N 456.583 3.595 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223253959 KMHFELAYEVPIAR-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB COc1cccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223487632 ZZJKJDCCIBBXQD-UHFFFAOYSA-N 468.575 3.703 0 40 JHAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccccc1 223555075 LPWVNFBJNZIIBS-GOSISDBHSA-N 483.565 3.717 0 40 JHAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4cc(C)ccc43)s2)c1 224427276 GBMRXYHUFVIMNX-QGZVFWFLSA-N 472.592 3.988 0 40 JHAB O=C(NCCOCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224502177 SSTUFMCLBDSNFN-QHCPKHFHSA-N 486.977 3.629 0 40 JHAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 224907148 WZCSHBAEBZPDPV-QHCPKHFHSA-N 468.594 3.979 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225182522 XGQQASREAVSEHO-RTBURBONSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225468819 LYWDYTHWIHMFIO-ZJSXRUAMSA-N 487.666 3.792 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(c4ccccc4)CCOCC3)CC2)cc1 225687655 FZZJIUNWPLTXFK-UHFFFAOYSA-N 488.675 3.674 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225715571 QRHRJMIACDYJOB-QHCPKHFHSA-N 473.639 3.565 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1 225959844 GFYJALXSMNBKPM-CEXWTWQISA-N 454.644 3.843 0 40 JHAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 256027834 FJMAZKQKZDHQLU-FQEVSTJZSA-N 492.553 3.978 0 40 JHAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2c(F)cccc2F)C1)N1CCOCC1 257225133 FEZXQLWXGDRCTR-RUZDIDTESA-N 458.505 3.515 0 40 JHAB COc1cccc(O[C@H]2CCN(C(=O)COc3ccc(-c4csc(C)n4)cc3)CC[C@@H]2O)c1 257235961 HAGOSQUTVQBPHQ-ZEQRLZLVSA-N 468.575 3.937 0 40 JHAB O=C1O[C@@]2(CCCN(C(=O)c3ccccc3Cn3cccn3)CC2)CN1CCc1ccccc1 257297943 RJLAFOJANQVMAS-HHHXNRCGSA-N 458.562 3.991 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2Br)cc1Cl 408597649 VRGSHPKTLNSPMK-LLVKDONJSA-N 461.765 3.807 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)cc1C 408662135 MPXUEOPLDIUBER-XNZILULISA-N 496.563 3.819 0 40 JHAB Cc1ccccc1N1C[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 408664116 NPUPVJATDBMLQR-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ccccc3)CC2)cc1 408681545 XJUZGCOKXGQVTO-UHFFFAOYSA-N 450.651 3.718 0 40 JHAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 409011627 NZVWFFZPVMECGV-SJPXOZHESA-N 484.530 3.701 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)CC1 409028348 MESYXXBKIGBOBP-UHFFFAOYSA-N 478.998 3.645 0 40 JHAB CCn1c(SCC(=O)Nc2ccccn2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409135465 REIVHLYYEJHLAJ-HXUWFJFHSA-N 452.584 3.859 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1Br 409135570 RGZFWEWWPHWIGB-ZDUSSCGKSA-N 465.731 3.946 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1 409161052 SWANUTUEBXCCFQ-UHFFFAOYSA-N 461.341 3.762 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 409191891 PSFNZZLXEFEUGE-CXUHLZMHSA-N 492.301 3.527 0 40 JHAB CCN1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 409267005 ZXWLIAKPMZPDFM-UHFFFAOYSA-N 489.947 3.718 0 40 JHAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)c1 585281419 JBXLDQFZJKAGGS-UHFFFAOYSA-N 475.029 3.765 0 40 JHAB O=S(=O)(Nc1nc2ccccc2nc1N1CCO[C@@H](c2ccc(F)c(F)c2)C1)c1ccccc1 589592613 LKCNCBKBLMSRGN-JOCHJYFZSA-N 482.512 4.287 0 40 JHAB COc1ccc(S(=O)(=O)CC(=O)N2CCCCCCCN(C(C)=O)c3ccccc3C2)cc1 643553237 FFRNUALMDKAZRE-UHFFFAOYSA-N 472.607 3.815 0 40 JHAB COCC12CCCCN(C(=O)c3cccnc3C)CCOc3ccccc3C(=O)N(CC1)CC2 643578405 BJGUCOJBYUXQQZ-UHFFFAOYSA-N 465.594 3.964 0 40 JHAB Cc1ccc(C)c(NC(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccccc5)c4[nH]3)CC2)c1 1325142 FRJDGSJKFJAFID-UHFFFAOYSA-N 457.538 3.591 0 40 JHAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3nc4ccccc4s3)C2=O)cc1OC 2638751 TXRONMMHASEJPA-LDADJPATSA-N 469.544 3.780 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1 3221686 GURAVNBHOKZFPF-UHFFFAOYSA-N 473.576 3.636 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1c(Cl)cccc1C(F)(F)F 3365202 HRGREFPKINHUGS-IBGZPJMESA-N 453.804 3.527 0 40 JHAB COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2)c1 3632544 FTVYUAUCDCMXRZ-UHFFFAOYSA-N 494.602 3.702 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(Cl)cc4)ccc(=O)n2C3)cc1 5398386 VIJYNAGWRLOTGN-FUHWJXTLSA-N 470.978 3.985 0 40 JHAB biogenic,in-vitro CCOc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 6631521 UOASFUQBMRHLQE-UHFFFAOYSA-N 498.601 3.975 0 40 JHAB CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cccc(OC(F)F)c3)=NN12 8767574 PNXUSVASEMFPMM-IBGZPJMESA-N 463.506 3.583 0 40 JHAB COc1cc(C(=O)OCC(=O)N(C)C2CCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1 8824233 FMZJDFGCOJTOAP-UHFFFAOYSA-N 472.513 3.800 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1 9208767 CKGNTEVBXXQCLC-UHFFFAOYSA-N 474.586 3.871 0 40 JHAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9254597 OIBNBHKJZVWOQV-JMOSNPTESA-N 496.658 3.578 0 40 JHAB O=C(Nc1cc(Cl)ccc1N1CCCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9348999 KUAYTCDHKFGBMR-UHFFFAOYSA-N 472.998 3.740 0 40 JHAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(N4CCN(C)CC4)cc3)[nH]c(=O)c2c1C 9466531 IKDAGQQSFNURJE-MRXNPFEDSA-N 471.652 3.614 0 40 JHAB CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2)C1CCCCC1 9492762 BONLJBQOZBRSQQ-UHFFFAOYSA-N 452.507 3.658 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 9493863 NGBGTAYCAGQBQM-ZDUSSCGKSA-N 465.428 3.991 0 40 JHAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)n2)c(OC)c1 9512388 UBKABFLXBULOPB-VWLOTQADSA-N 458.474 3.874 0 40 JHAB CC(C)[C@@H](NC(=O)CSc1nnnn1Cc1cccs1)c1ccc2c(c1)OCCCO2 9534934 OIKAHTOLEZEBEU-HXUWFJFHSA-N 459.597 3.550 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2c(OC)cccc2OC)c2cccs2)cc1 9569309 WAJWNZJGCQQXHN-FQEVSTJZSA-N 461.561 3.719 0 40 JHAB COc1ccc2nc(NC(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)sc2c1 9594400 DCIARXXNDBLQDR-UHFFFAOYSA-N 496.618 3.512 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9632200 XZCWUZNTJDQSRH-UHFFFAOYSA-N 466.559 3.564 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(C)(=O)=O)c(OC)c1 9667980 MNDKCLIADWGUDD-UHFFFAOYSA-N 456.520 3.901 0 40 JHAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21 9708270 GNBWPSQFCAQKSK-NRFANRHFSA-N 453.995 3.980 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)c(C)c1 9745900 DGWBLHIPHTZQIJ-NRFANRHFSA-N 492.041 3.953 0 40 JHAB CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccc1OCC(=O)N1CCCCC1 9818793 DZTANTTUCLIETN-UHFFFAOYSA-N 465.550 3.856 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)NC[C@@H]1COc2ccccc2O1 9872808 BJOQEAAIORVWIU-MRXNPFEDSA-N 461.547 3.810 0 40 JHAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2F)c1 9972991 WOTKOGBALXHVJC-YADHBBJMSA-N 479.460 3.917 0 40 JHAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(Cl)cc1 10132765 GUOOXLRWXQWVQH-LBPRGKRZSA-N 452.868 3.890 0 40 JHAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 10216003 NNBUNWWPGCWTPC-UHFFFAOYSA-N 451.306 3.978 0 40 JHAB COCCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2sc3c(c2c1=O)CCC3 10400975 MSGULXMXMOEKFS-UHFFFAOYSA-N 454.577 3.512 0 40 JHAB COc1ccc2c(CCNC(=O)[C@@H](C)Sc3nnnn3-c3ccc(Cl)cc3)c[nH]c2c1 11689745 BKXYJOVOEWFPAY-CYBMUJFWSA-N 456.959 3.645 0 40 JHAB CCOC(=O)c1sc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)c(C(=O)OCC)c1C 12062543 PNDKZQNPKJJACI-UHFFFAOYSA-N 469.519 3.517 0 40 JHAB COc1ccc(Cl)cc1NC(=O)Cn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O 12415856 MDMZBNXKDAVCLJ-UHFFFAOYSA-N 460.939 3.599 0 40 JHAB COc1ccc(OC)c(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)c1 12437710 VXYQPUUWDGNUPK-RFBIWTDZSA-N 493.541 3.805 0 40 JHAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NCc1ccco1)c1ccccc1F 12487810 JFEKVXWUTXSHDH-QFIPXVFZSA-N 471.554 3.896 0 40 JHAB CN1C(=O)N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12560845 RCYDNKZMUKJSCE-WOSRLPQWSA-N 463.275 3.957 0 40 JHAB Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1 12631181 KTLZLITVJHVYCL-ZRDIBKRKSA-N 474.554 3.894 0 40 JHAB CCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1OC 12798107 PRHWQZJFURAANW-UHFFFAOYSA-N 493.025 3.773 0 40 JHAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12889163 PHMGUNIRDVZNDH-UHFFFAOYSA-N 466.525 3.911 0 40 JHAB CC1=CC=CN2C1=NC(=O)C[C@@]2(C)C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1 13086360 XDFSPIMCVBIXHC-VWLOTQADSA-N 468.985 3.591 0 40 JHAB O=C(Cn1ncc(=O)c2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13121297 NMTJTKDESQOZSH-UHFFFAOYSA-N 474.511 3.609 0 40 JHAB O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 13149924 BFXUZIOOUJYZFQ-UHFFFAOYSA-N 496.814 3.659 0 40 JHAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(C)cc4)c3)nc2s1 13368084 JQGLSLWUNHJLCV-UHFFFAOYSA-N 450.520 3.618 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(OCC(N)=O)cc1)N(Cc1cccs1)C(=O)c1cccs1 13512991 QARLPQIYNMZCFT-NRFANRHFSA-N 485.631 3.972 0 40 JHAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)cc(OC)c1O 13567316 HMPYKVUIOSCPQS-CQSZACIVSA-N 473.938 3.913 0 40 JHAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)c1 13567523 BNUZTTQWDMMOKF-INIZCTEOSA-N 455.511 3.703 0 40 JHAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 13576343 WOOJDPDAFGMVFP-WAVCKPEOSA-N 464.421 3.709 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)c1C 14083306 YHBFBYSQQNXFRT-UHFFFAOYSA-N 486.601 3.767 0 40 JHAB O=C(OCc1nc2ccccc2o1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 14705645 GHPHWBPNSYSEGF-UHFFFAOYSA-N 466.471 3.757 0 40 JHAB COCc1cc(C)nc2sc3c(c12)N[C@@H](c1c(C(=O)O)[nH]c2cc(OC)c(OC)cc12)NC3=O 15108031 SJYJKNJONZPYJA-HXUWFJFHSA-N 482.518 3.802 0 40 JHAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)[nH]c(=O)c23)C1 15861430 ZEXXQMHYDLMVRE-MRXNPFEDSA-N 496.633 3.646 0 40 JHAB COc1ccc(OC)c(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)c1 16840377 LQUCEBWIBFULRV-UHFFFAOYSA-N 478.480 3.977 0 40 JHAB CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]3C2=O)cc1 17723376 GKPHNLBMVNMGAK-BJKOFHAPSA-N 469.501 3.973 0 40 JHAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502032 FCULXOJOCRGMOG-OYSWMMLKSA-N 466.509 3.580 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 19622348 OPTUBKHUNQLGNK-HSZRJFAPSA-N 480.542 3.673 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1 19938163 FZCNGSZIKQEYPP-UHFFFAOYSA-N 479.602 3.519 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1c(F)cccc1F 20007076 WABOUDOOJYYRKZ-IBGZPJMESA-N 460.502 3.810 0 40 JHAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2c(Cl)cccc2Cl)Oc2ccccc21 20046124 NSGGKECYPGOWAU-GOSISDBHSA-N 475.419 3.570 0 40 JHAB C[C@@H]1c2nc(-c3ccccc3)sc2C[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12 20504528 CPVQCSKKMGGMDM-QIHOUKJOSA-N 497.705 3.948 0 40 JHAB biogenic,in-vitro CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(C)c(C)c2)cn3CC)CC1 20530685 APFMITGBQLKMMR-UHFFFAOYSA-N 471.598 3.752 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(C)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786746 ZELTZZNGCVTGJI-HXUWFJFHSA-N 454.548 3.878 0 40 JHAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3c(-n4cccc4)sc4c3CCCC4)nnc12 22218742 OEUKBQVZCAGHRD-UHFFFAOYSA-N 459.531 3.669 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)nn1-c1ccccc1Cl 22302034 LXNJSHPATCLHSZ-GJZGRUSLSA-N 473.986 3.512 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2cccc(F)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697719 IZVQWBJFLJHGCV-RUZDIDTESA-N 469.532 3.699 0 40 JHAB CCn1c(CN2CCN(Cc3ccsc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 22780470 XBEVIASZPYSGBG-UHFFFAOYSA-N 487.695 3.610 0 40 JHAB O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612891 PYTQICDLEYFHAB-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)Nc3ccc(C)cc3C)nc2c1 24714000 CIDFNIWBRISBCX-GOSISDBHSA-N 481.574 3.710 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 25807940 ZIZPMVGKGFAVNK-DEOSSOPVSA-N 496.995 3.536 0 40 JHAB C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCN(Cc5nc(N)c6ccccc6n5)CC4)cc3c2C1 25842454 GKCYRERVKWNYCR-KRWDZBQOSA-N 454.578 3.776 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)CC1 26115906 FPMGCWPRFOZAML-UHFFFAOYSA-N 489.663 3.554 0 40 JHAB CCOC(=O)N1CCN(C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)CC1 28790507 ZYPUBLQSQZHTSL-UHFFFAOYSA-N 459.018 3.709 0 40 JHAB CN(CC(=O)N1CCc2sccc2[C@H]1c1cccs1)Cc1nc2ccccc2c(=O)[nH]1 28927253 NMIVJQMANYKEKH-QFIPXVFZSA-N 450.589 3.652 0 40 JHAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Cl 31056010 VHDRGULQQUNATJ-CYBMUJFWSA-N 471.362 3.819 0 40 JHAB O=C(Nc1ccc(I)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 32899961 BSAZKMPPPMWLKR-GFCCVEGCSA-N 496.779 3.798 0 40 JHAB CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Oc3nccnc3N3CCSCC3)cc2)CC1 33170774 SMNOBBZBYRJCAZ-UHFFFAOYSA-N 499.637 3.951 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1 33294143 WYDOJXDGAYAMSS-DEDYPNTBSA-N 477.498 3.859 0 40 JHAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1Cl 33408404 MVOSJVYVOIWVHQ-NVMNQCDNSA-N 459.911 3.982 0 40 JHAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 34931884 XZEFWJFRBQPZBG-FQEVSTJZSA-N 498.048 3.941 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3ccccc3C#N)C2=O)o1 35332409 CJAKADKUCPVWHV-NDENLUEZSA-N 457.442 3.610 0 40 JHAB COc1ccccc1NC(=O)Cn1nc2c(Oc3ccc(C)cc3)nc3ccccc3n2c1=O 35424723 DWDXIPCHQKNQDP-UHFFFAOYSA-N 455.474 3.792 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2CCCN21 35844058 OIRQYYWGWGDPGU-YTSMVRMISA-N 456.329 3.733 0 40 JHAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)c1ccc(Cl)cc1 38488891 PJIBVOUSHAOLOO-UHFFFAOYSA-N 472.979 3.954 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[nH]c(=O)c32)cc1 40390465 MWTSLASUCLHMEY-RBUKOAKNSA-N 495.580 3.560 0 40 JHAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3)CC2)c(C)c1 56896333 UCRLWRIXZNOJLU-RUZDIDTESA-N 464.635 3.849 0 40 JHAB COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CC=C(c2ccc(F)cc2)CC1 57608576 UGKYKPAZUPUPQW-RUZDIDTESA-N 488.567 3.796 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(C)cc3)n(Cc3ccc(C)cc3)c(=O)c21 64817128 AJVWBEKEZHVJDR-UHFFFAOYSA-N 475.618 3.995 0 40 JHAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cccc(OC)c1)CC(=O)N2c1cccc(Cl)c1 66087780 MRPWGYPRTYPMPW-KRWDZBQOSA-N 458.923 3.945 0 40 JHAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1Cl 67219154 AYVOVASQEQNWKG-UHFFFAOYSA-N 476.880 3.514 0 40 JHAB CCN(C(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)c1ccccc1 67255349 OUVPKRHEQDNRDN-UHFFFAOYSA-N 453.955 3.890 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)cc(OC)c1 67318363 OLFAENIRZYAWMC-UHFFFAOYSA-N 483.484 3.769 0 40 JHAB CCOC(=O)[C@H](CCc1ccccc1)N1CCC(=O)C[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C 67665436 GQQMGQGUOOZFJH-LZPAVCJBSA-N 454.611 3.764 0 40 JHAB in-vitro CSc1ncc(C(=O)Nc2cc(C(C)(C)C)nn2[C@@H]2CCS(=O)(=O)C2)n1-c1ccc(F)cc1 69981235 JGBOTGUDIIFWPV-MRXNPFEDSA-N 491.614 3.839 0 40 JHAB O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccnn1Cc1cccs1 70018946 FDPMRSSFNOZLCF-UHFFFAOYSA-N 464.517 3.558 0 40 JHAB COc1ccc(OC)c(-c2cc(C(=O)NCCc3csc4nc(-c5cccs5)nn34)n(C)n2)c1 77200704 VWHAILGIKODUIW-UHFFFAOYSA-N 494.602 3.910 0 40 JHAB O=C(OCc1nnc(-c2cccs2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 89861201 QQIPYOBHSKAFLI-UHFFFAOYSA-N 481.555 3.902 0 40 JHAB O=C(CN1CCN(C(=O)CSC2=Nc3ccccc3CS2)CC1)Nc1cccc(F)c1 95950606 JSABBLCZLOGHSH-UHFFFAOYSA-N 458.584 3.576 0 40 JHAB CC(=O)CCc1ccc(OCC(=O)N2CCC[C@@H](CNC(=O)Nc3ccc(C)cc3)C2)cc1 97212256 YFLPOXCHDXEYFI-QFIPXVFZSA-N 451.567 3.956 0 40 JHAB O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nc(NCCC3=CCCCC3)nc(N3CCCC3)n2)C1 100138099 MKMYGHARUNLULF-SFTDATJTSA-N 461.614 3.560 0 40 JHAB COc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 100271061 SJXAFAXJGJLGNL-BHGGWAMWSA-N 458.514 3.868 0 40 JHAB COc1ccc(-n2nc3c4cc(C(=O)NCc5ccccc5OC)ccc4[nH]cc-3c2=O)cc1 101281816 YUNXAJARIUAZBI-UHFFFAOYSA-N 454.486 3.766 0 40 JHAB Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]31)C(=O)N2 103518122 LLJXKGUBFDFFLN-GYKHTSFTSA-N 494.526 3.783 0 40 JHAB Cc1nn(C)c(C)c1/C=C/C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 107447990 CUWVCQVTJJHYQV-JDRGXIAKSA-N 456.612 3.792 0 40 JHAB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)O 107737342 QLVDKHFTRWFXGC-DEDYPNTBSA-N 494.569 3.671 0 40 JHAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 222829403 GZYVAMPRTBBVHX-UHFFFAOYSA-N 452.960 3.611 0 40 JHAB CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222943433 QLCMWXPKKHNTFM-QMMMGPOBSA-N 455.414 3.750 0 40 JHAB CCCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222962004 PZOHPHRZALNUTG-IBGZPJMESA-N 456.583 3.979 0 40 JHAB COc1cccc(N(CCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 223270080 OZEUCQGXLOSMFN-UHFFFAOYSA-N 480.030 3.552 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223673278 WOMUXRIXMTWYLN-QFIPXVFZSA-N 491.629 3.624 0 40 JHAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1OC 223716311 VTRWNOCOVQNGKO-PKTZIBPZSA-N 450.564 3.807 0 40 JHAB CCOC(=O)c1cc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)ccc1Cl 223858195 OKULZFHJRFGKJO-UHFFFAOYSA-N 468.959 3.710 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224042063 IFVAOFZXTXIWLV-IBGZPJMESA-N 456.583 3.979 0 40 JHAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2ccc(OC(C)C)cc2)cc1 224482466 UBTOJRFZMTWRRJ-UHFFFAOYSA-N 450.626 3.565 0 40 JHAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(CN4CCOCC4)c3)ccc2C)cc1 224723125 WKDJGWYKQAAOEK-UHFFFAOYSA-N 493.629 3.866 0 40 JHAB COc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2C)cc1)S(C)(=O)=O 224741199 DOELESUNYQKWJW-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)N1CCCCC1 224927301 MLNOBTCRBBZPRH-UHFFFAOYSA-N 499.633 3.677 0 40 JHAB CSc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1C(=O)N1CCCCCC1 225263767 KQBATKQFVASALS-KRWDZBQOSA-N 476.620 3.543 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225491832 WMVJJIOWKSDELF-NRFANRHFSA-N 487.666 3.826 0 40 JHAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225532677 MNFRVWVNQZBKJV-FQEVSTJZSA-N 491.629 3.622 0 40 JHAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1 225860106 OEKSFNGUWWZGNE-AREMUKBSSA-N 493.563 3.714 0 40 JHAB C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1 225933976 BOHDGJXLAVGAIK-MRXNPFEDSA-N 461.035 3.690 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229514 AEWXBBCFNNIHHG-SRCYTUNASA-N 466.509 3.580 0 40 JHAB CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OCC 252445468 MFPMFJUIMILCNQ-JTDSTZFVSA-N 458.458 3.649 0 40 JHAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)OC(C)(C)C)CC[C@@H](Oc3ccccc3)[C@@H]2O)cc1 257219028 DFIKOEWRUBXTMN-LWSSLDFYSA-N 456.583 3.991 0 40 JHAB Cc1cc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCO3)n2)[nH]n1 257265948 MAZQFLNBTDKAOZ-KRWDZBQOSA-N 467.473 3.638 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260867555 ANBRDFPORVCDKO-OALUTQOASA-N 494.057 3.601 0 40 JHAB CCOc1ccc(N([C@H](CC)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1 260890892 UTHNGRWURCWHEL-XMMPIXPASA-N 473.639 3.542 0 40 JHAB COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408587083 BGIWWMGMZOFBHB-UHFFFAOYSA-N 489.981 3.572 0 40 JHAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 408650902 CHVONSIAPPRQNX-KRWDZBQOSA-N 472.925 3.750 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1 408920309 IIUUNHWMPXJSMC-WVWKGNOCSA-N 480.611 3.614 0 40 JHAB COCCCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 409059970 SXONECZGRRNHIF-UHFFFAOYSA-N 459.395 3.645 0 40 JHAB COc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 409328240 QKPARBBDPAYKQN-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cc(C)cn1 585279693 FWBIKJYDLXFNOV-MUUNZHRXSA-N 495.620 3.620 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cc(C(F)(F)F)cn3)Cc3ccccc31)N2C 643577704 WXMNZQQRFOQVMV-RTWAWAEBSA-N 491.558 3.930 0 40 JHAB CCN1CCCCCN(C(=O)c2ccc(O)nn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583098 GWOCNTDKADNQTR-QFIPXVFZSA-N 488.588 3.961 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C[C@@H]1CCCO1 907271 BZUQWFODOSHYQJ-INIZCTEOSA-N 459.959 3.912 0 40 JHAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cccs2)cc1)N1CCCC1 933657 QJWBBZLYWBHMKR-UHFFFAOYSA-N 482.674 3.985 0 40 JHAB Cc1cc(I)ccc1NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 940142 DSNSJISNJLEAGZ-KRWDZBQOSA-N 462.287 3.859 0 40 JHAB COC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 1133821 JICZLWDQPNCWDW-GRSHGNNSSA-N 467.478 3.628 0 40 JHAB CC1=C(C(=O)OCC(F)(F)C(F)(F)F)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 1508394 ZOUWACCADHNLDG-LBPRGKRZSA-N 487.175 3.547 0 40 JHAB O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(c1ccco1)=N2 1840266 DRGKBEVXTTWQGT-UHFFFAOYSA-N 478.736 3.774 0 40 JHAB COc1cccc(C(=O)Nc2ncc3c(n2)C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)c1 2102266 LFYWQSALNYYFCX-HNNXBMFYSA-N 463.490 3.676 0 40 JHAB biogenic Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3Cn3cc(Br)cn3)c2C)cc1 2731278 FTOYOQRQZWDHFQ-UHFFFAOYSA-N 458.389 3.733 0 40 JHAB COc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1 3494500 JRQHJDMVYPZDRI-UHFFFAOYSA-N 473.536 3.502 0 40 JHAB aggregator CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O 3594265 KSPBXFDSWYVYII-JOCHJYFZSA-N 458.356 3.653 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)c1 8591938 GQRQHDMGHRSOGY-NRFANRHFSA-N 461.474 3.823 0 40 JHAB O=Cc1cc(I)cc(I)c1OCc1ccccn1 8702283 HBPLXYFDBATWSZ-UHFFFAOYSA-N 465.028 3.682 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 8750828 CMUXPRBGGUWIIP-UHFFFAOYSA-N 468.531 3.517 0 40 JHAB COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 8882746 VLRMRXFQALAUFR-SANMLTNESA-N 481.549 3.560 0 40 JHAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN(CC)CC)s1 8912479 SGWWPKJNLNLHGP-UHFFFAOYSA-N 473.686 3.612 0 40 JHAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 8917544 VNGBUQODYCGOOC-HTAPYJJXSA-N 467.543 3.704 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3nnc(-c4ccccc4)o3)C2=O)cc1 8966322 PBEOGIRXYKGSGQ-UHFFFAOYSA-N 470.485 3.749 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C 8984373 WROPVFMZNPRTIF-UHFFFAOYSA-N 457.596 3.771 0 40 JHAB COc1cc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 9243658 LPOUHBQVDJYHGF-NPMXOYFQSA-N 465.506 3.532 0 40 JHAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)NC(=O)Nc1ccc2c(c1)OCCO2 9244896 LJSTUQILTUZOPM-UHFFFAOYSA-N 464.858 3.970 0 40 JHAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c1 9284332 CUNQMBDWYBAHJJ-RUDMXATFSA-N 459.854 3.540 0 40 JHAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1nnc(SCC(=O)N2CCc3ccccc32)s1 9391060 XKWVYBZVCWSJDN-VURMDHGXSA-N 466.544 3.600 0 40 JHAB COc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 9469872 CKWNWBUHZUJVQS-UHFFFAOYSA-N 492.551 3.856 0 40 JHAB CCCN1C(SCC(=O)Nc2ccccc2C(=O)OCC)=NS(=O)(=O)c2ccccc21 9530266 MOBNDMQXLRWGKV-UHFFFAOYSA-N 461.565 3.510 0 40 JHAB Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1C 9604107 GKRXXGSESSMQKK-UHFFFAOYSA-N 486.663 3.906 0 40 JHAB Cc1ccc(-c2noc(CCC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1 9620667 LUWLEWQABSSCMH-UHFFFAOYSA-N 462.506 3.584 0 40 JHAB CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1)[C@@H]1CCS(=O)(=O)C1 9689848 YDWLXIFXSSVNGZ-OAQYLSRUSA-N 496.658 3.950 0 40 JHAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2cccc3c2CCNC3=O)cc1 9743348 YWZGEDHZCFPZQC-NRFANRHFSA-N 461.543 3.799 0 40 JHAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 9747353 LYPRAHVOBXUHKE-GOSISDBHSA-N 484.405 3.682 0 40 JHAB COc1cccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)c1 9847289 USJVHEUQZCGPFT-UHFFFAOYSA-N 465.575 3.659 0 40 JHAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 9869893 VMHUDPFAPGWFAM-JBXKERDYSA-N 487.600 3.745 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 10448690 PUYKHSHEVPRRTH-UHFFFAOYSA-N 498.601 3.923 0 40 JHAB Cc1ccc(S(=O)(=O)C2(C(=O)OCCCn3c(=O)[nH]c4ccccc43)CCCC2)cc1C 11140211 MDBNCGKUZCXGGU-UHFFFAOYSA-N 456.564 3.666 0 40 JHAB CC(C)OCCCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nc2ccccc2c1=O 11767847 NARIXSGRUNEMDR-GOSISDBHSA-N 497.617 3.952 0 40 JHAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N1c2ccccc2C[C@H]1C 12537053 RCNPLXMFZDSAJK-SJORKVTESA-N 481.574 3.691 0 40 JHAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCN3CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 12655760 NRJBIAWOSWKPNT-QFIPXVFZSA-N 495.620 3.761 0 40 JHAB biogenic O=C(Cc1ccsc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 12767581 FRDGLBCPPSJOBW-UHFFFAOYSA-N 476.551 3.882 0 40 JHAB COc1ccc([C@H](CNC(=O)Cn2c(=O)cnc3ccccc32)c2c[nH]c3ccccc23)cc1 12787628 SLIHOACFDBPTCZ-NRFANRHFSA-N 452.514 3.835 0 40 JHAB CC[C@@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1 12798997 BUXCQASDQUYDEU-LJQANCHMSA-N 458.356 3.573 0 40 JHAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)N(C)C)cc1 12799036 IKZUBKBOBRDXQC-SANMLTNESA-N 493.629 3.869 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1F 12917582 KARJQDPPZJNJMT-UHFFFAOYSA-N 455.574 3.596 0 40 JHAB Cc1ccc(OC(F)F)c(C(=O)COC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2C)c1 12921395 BSEVIYJBGWBQAZ-UHFFFAOYSA-N 455.479 3.631 0 40 JHAB Cc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccc(Cl)s3)n2N)c(C)c1 13148945 SACKYPSZWOUEBF-UHFFFAOYSA-N 452.005 3.653 0 40 JHAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13500968 PTKNOHIYMKWSGK-JOCHJYFZSA-N 494.621 3.991 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13509393 USZIXZCSGZAEIT-RUZDIDTESA-N 491.979 3.617 0 40 JHAB CC[C@H](OC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1)C(=O)c1ccccc1 13856747 KOSXAPMLARJTJX-FPOVZHCZSA-N 450.535 3.682 0 40 JHAB COc1cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)cc4)C3)s2)cc(OC)c1OC 13944326 CZWKONCQFBVAFR-HNNXBMFYSA-N 468.535 3.645 0 40 JHAB O=C1Cc2cc(S(=O)(=O)N(C/C=C/c3ccccc3)c3ccc4c(c3)OCCO4)ccc2N1 14235129 UIZKPUBKOXLRTH-QPJJXVBHSA-N 462.527 3.861 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3CCC(C(=O)NCc4ccccc4)CC3)n2)cc1 15032077 DVHHEMLRVSZBCI-UHFFFAOYSA-N 464.591 3.786 0 40 JHAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(Cl)ccc1Cl 15317211 HOASTTHILDVNRC-UHFFFAOYSA-N 484.405 3.867 0 40 JHAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3cc(F)ccc3F)s2)cc1OC 16991957 FGFPGGLZAHQRMR-UHFFFAOYSA-N 454.520 3.935 0 40 JHAB COc1ccc(CNC(=O)c2c(O)[nH]c3c(Br)cc(Br)cc3c2=O)cc1 17017089 SQXKGEAFWWOCNZ-UHFFFAOYSA-N 482.128 3.697 0 40 JHAB COc1cccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1OC 19567484 QSBKUODRHKYRKJ-SANMLTNESA-N 484.604 3.845 0 40 JHAB CCCCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC 19856836 RIUSABIIDFQYRG-UHFFFAOYSA-N 469.401 3.959 0 40 JHAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1C 20015170 CBCXOAXTLSXCFU-UHFFFAOYSA-N 476.576 3.654 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 20024040 QJDHHTXUVOICKF-LJQANCHMSA-N 452.576 3.984 0 40 JHAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 20046644 AQGDPIBMCGCCTL-SFHVURJKSA-N 484.574 3.785 0 40 JHAB O=C1N(Cc2ccco2)C(c2ccccc2)=N[C@@]1(NC(=O)S(=O)(=O)c1ccccc1)C(F)(F)F 20624336 JKLIDPVNDPQQKI-NRFANRHFSA-N 491.447 3.511 0 40 JHAB C[C@H]1CC(=O)c2cnc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2C1 22933483 IXGIWOPNQMQECZ-HXUWFJFHSA-N 469.589 3.587 0 40 JHAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)cc1Cl 23125884 YCIUSZRWFFHXAN-UHFFFAOYSA-N 496.907 3.883 0 40 JHAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3cccc(-c4nc5ccccc5s4)c3)cc21 23144274 IJRJDVOMRYUMBJ-UHFFFAOYSA-N 495.538 3.574 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccc(C)o3)N3CCOCC3)cc2)c1 23957152 XRLQMAMOZJDFFF-HSZRJFAPSA-N 497.617 3.809 0 40 JHAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1nc2ccccc2s1 24385364 ITMJZAUWXISMSG-SFHVURJKSA-N 472.588 3.985 0 40 JHAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)ccc1Cl 30850618 HJGFCVUZSIJTCL-UHFFFAOYSA-N 456.973 3.618 0 40 JHAB CCCOc1c(Cl)cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC 32859800 NJGHCRLYZAQHRX-HNNXBMFYSA-N 473.957 3.973 0 40 JHAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(C(=O)[C@H]2CCCO2)CC1 32966967 GKBDLGFJQHUEOL-NELJVSICSA-N 476.602 3.523 0 40 JHAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)C(C)C)cc1 33382884 OGNKSUKTPIYSGZ-OAQYLSRUSA-N 467.595 3.990 0 40 JHAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1)OCO3 34847924 HQYHOAZOLKSWRZ-UHFFFAOYSA-N 498.967 3.796 0 40 JHAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 35363859 LRETZOQIWBOJBH-LNNYYZMHSA-N 467.525 3.911 0 40 JHAB biogenic C[C@@H](CCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)n1nc(C(F)(F)F)cc1C1CC1 36614900 ONJXBEQVPDURMY-AWEZNQCLSA-N 470.517 3.836 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1 36693257 IRNWUNNFRVDOMM-UHFFFAOYSA-N 487.925 3.856 0 40 JHAB COc1ccccc1Oc1ccc(NC(=O)Cn2ncc3ccc(OC)c(OC)c3c2=O)cc1 40286695 TWJZVUOKDHQZMZ-UHFFFAOYSA-N 461.474 3.853 0 40 JHAB O[C@H](COCC(c1ccccc1)c1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 40373159 DPIGHOUPVPNKNR-SANMLTNESA-N 474.601 3.743 0 40 JHAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N2 40400088 KXUZFIQPHICVCD-NSHDSACASA-N 474.304 3.893 0 40 JHAB COc1ccc(-c2nnc3sc(NC(=O)COc4cccc(C(F)(F)F)c4)nn23)cc1OC 41076494 HBZNTDSMAOEVKE-UHFFFAOYSA-N 479.440 3.906 0 40 JHAB CCOc1ccc(-c2ccc(=O)n(CCC(=O)NCc3cccc(Br)c3)n2)cc1 41254366 IYTNRQBBLHTCGH-UHFFFAOYSA-N 456.340 3.778 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)c1 44837375 INVQAOWQJCJTJK-UHFFFAOYSA-N 458.268 3.665 0 40 JHAB O=C(CCc1cnn(-c2ccccc2)c1)N1CCN(CCOc2cccc(Br)c2)CC1 48236214 FTRYECBEZUQYIS-UHFFFAOYSA-N 483.410 3.791 0 40 JHAB O=S(=O)(N[C@@H]1CCCC[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 58085845 QQYNBGDRAKCUCB-FGZHOGPDSA-N 451.995 3.891 0 40 JHAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1ccc(Br)cc1 67217920 HDECORIOJNAFNQ-UHFFFAOYSA-N 474.311 3.754 0 40 JHAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)cc1OC 67322885 KOVGGMMASLGROV-UHFFFAOYSA-N 464.309 3.802 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1 101166607 ADCAWRFKLSXPGH-FGZHOGPDSA-N 459.437 3.550 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223576973 NGYHWQBXGUOYLK-HSZRJFAPSA-N 487.666 3.793 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223827812 UHQBYNQIBCWBFB-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB COCc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 223847551 JIMWBTOMXSNARE-UHFFFAOYSA-N 488.537 3.823 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 224164178 AHDDIFJYPJQRLH-UHFFFAOYSA-N 466.987 3.578 0 40 JHAB COc1ccc(N(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)S(C)(=O)=O)c(OC)c1 224711898 TVICXCWZZXCLKY-UHFFFAOYSA-N 458.580 3.900 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1 224792002 JXQFMBUXXKDVHV-UHFFFAOYSA-N 487.691 3.721 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224988378 JZYRERHVFFRUND-LEWJYISDSA-N 495.645 3.938 0 40 JHAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@@H]2C)n1 225886016 LGIALWYGJDGKSP-IBGZPJMESA-N 453.660 3.878 0 40 JHAB Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc4[nH]c(C(F)(F)F)nc4c3)C2)c2cnccc2n1 257285693 PIIIHVAFLCAHTO-QHCPKHFHSA-N 484.482 3.547 0 40 JHAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H](c2ccnc3nccn23)C1 257318554 VOKLPXNMLVJPII-QUCCMNQESA-N 467.545 3.710 0 40 JHAB Cc1ccc(OC[C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 260802946 SXJDRZAQSRAETI-MSOLQXFVSA-N 450.988 3.633 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1 260813692 SYGLSFWZJNILQL-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260905942 PNUUPFNCZUUYNX-XMMPIXPASA-N 487.666 3.595 0 40 JHAB O=C(c1ccccc1)N1CCC[C@@H](c2nc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccn23)C1 306137261 QRCFDPATOJYEOQ-HSZRJFAPSA-N 494.599 3.712 0 40 JHAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408667828 RMKDRGWYQPZHKM-UHFFFAOYSA-N 465.428 3.955 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 408703477 GCTDVOBSHWPYNC-UHFFFAOYSA-N 485.027 3.665 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409033757 LNJAOVJSEUCDJY-WLJFKGHSSA-N 498.626 3.656 0 40 JHAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3c(CC)cccc23)C1=O 409128320 SFZMOBBCSSPVID-BDBXIWDTSA-N 455.580 3.945 0 40 JHAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2)n1C 409137315 WZGKDGWAKCCUCK-ZDUSSCGKSA-N 459.959 3.699 0 40 JHAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 409180080 VKXSKZHEHVKFMK-NVMNQCDNSA-N 474.922 3.875 0 40 JHAB COc1ccc(C(=O)N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(OC2CCCC2)c1 1515206847 KRBYITMYGUPXOK-UHFFFAOYSA-N 456.514 3.519 0 40 JHAB COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2Cl)ccc1-n1cnnn1 934080 SHHGZXWGVRUDQN-UHFFFAOYSA-N 469.954 3.715 0 40 JHAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1 941701 ZSFJCCSFAZZHGA-NRFANRHFSA-N 462.889 3.729 0 40 JHAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OC)c2)C1=O 981018 WZJXQMOIONFSFA-GMROUXNLSA-N 458.330 3.844 0 40 JHAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 1308528 JDUQZUCSSAOKDC-MRXNPFEDSA-N 460.577 3.818 0 40 JHAB CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 2270288 RZDNTELPPNZTJP-HXUWFJFHSA-N 487.475 3.529 0 40 JHAB COc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCO)cc(Br)c1O 2349895 JJSDFQSVNILAKJ-KRWDZBQOSA-N 494.725 3.769 0 40 JHAB COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 2629767 FAWYIEXYOMRWCY-KRWDZBQOSA-N 453.516 3.949 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(Cc1ccc(CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)cc1)C2=O 2646727 RXBSKWUCAGJXJS-AIPFARQSSA-N 466.582 3.688 0 40 JHAB O=C(COc1ccc(Cl)cc1Br)NCC(=O)Nc1ccc(F)c(F)c1F 3406743 GJKAUCGNCHPHMJ-UHFFFAOYSA-N 451.626 3.654 0 40 JHAB O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(Br)s1 3452501 JJEYGBTYNMBSRC-UHFFFAOYSA-N 454.317 3.928 0 40 JHAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccc(Br)s2)o1 8851332 RZJDLAFVTQIUOR-CYBMUJFWSA-N 472.324 3.705 0 40 JHAB O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8896927 YVAORLSJGZXRHR-MRXNPFEDSA-N 485.324 3.974 0 40 JHAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C)CC2)cc1 8898264 UCQMWMPFUDEDIK-UHFFFAOYSA-N 477.428 3.645 0 40 JHAB CCCc1ccc([C@@]2(C)NC(=O)N([C@H](C)C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)C2=O)cc1 8965930 MFLSBBIPEWYISH-PUAOIOHZSA-N 453.539 3.799 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2ccc(F)cc2)CC1 8997698 ZQXAPOMXJCBLMQ-UHFFFAOYSA-N 468.529 3.643 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)c(OC)c1 9197000 OYVGEQBJTYJADD-IBGZPJMESA-N 473.529 3.625 0 40 JHAB Cc1cc(-c2nnc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)o2)c(C)o1 9204432 MBZQODQMBJAXCV-UHFFFAOYSA-N 456.503 3.795 0 40 JHAB O=C(NCCCn1cnc2ccccc21)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9207840 BLANNFOUZVMJHS-UHFFFAOYSA-N 460.559 3.608 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc1 9253594 SHGNELYFJMAIHX-LLVKDONJSA-N 494.545 3.661 0 40 JHAB CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 9283093 YGSRJYXJTAXMRO-QHCPKHFHSA-N 492.645 3.800 0 40 JHAB CSc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 9346238 BDVADOGMJLIVAE-UHFFFAOYSA-N 458.565 3.885 0 40 JHAB COc1ccc(-c2csc(NC(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)n2)cc1 9415681 WBTPNESAIPAQHN-UHFFFAOYSA-N 456.612 3.872 0 40 JHAB Cc1sc2ncn(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c2c1-c1ccccc1 9428964 JALSILXJMAHIES-UHFFFAOYSA-N 476.514 3.553 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)c1 9443630 UJZJOAZLIDYOKT-UHFFFAOYSA-N 473.576 3.864 0 40 JHAB O=C(CSc1nnc(-c2ccco2)o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9469234 JBJQGZDEEXUTCH-UHFFFAOYSA-N 454.430 3.916 0 40 JHAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 9584005 JEUFVJPVMOUYGQ-CYBMUJFWSA-N 490.525 3.738 0 40 JHAB O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9703754 OBWNPUCCOPQURQ-UHFFFAOYSA-N 494.569 3.846 0 40 JHAB COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCCC1 9882318 VOYLXHHMIHWZCA-QGZVFWFLSA-N 450.557 3.586 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccn3)CC2)n1Cc1ccccc1 9952601 UTNIPVACDXOKSV-UHFFFAOYSA-N 474.590 3.731 0 40 JHAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2F)c1 9972993 WOTKOGBALXHVJC-FGZHOGPDSA-N 479.460 3.917 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1cccc(N2CCCS2(=O)=O)c1 10406344 ANHACKXYPJECRU-UHFFFAOYSA-N 450.442 3.683 0 40 JHAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)ccc21 10503829 KJTYBJLFJJJSDW-KRWDZBQOSA-N 471.538 3.960 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)N(c1ccccc1)C1CCCCC1 11365840 XVHHKSOMOYIVGD-JOCHJYFZSA-N 485.654 3.752 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12477920 MAFXLWVLIBBAJW-JOCHJYFZSA-N 476.537 3.519 0 40 JHAB COc1ccccc1N1CCN(C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1 12546203 OIVIOQNJCRHBRT-LJQANCHMSA-N 465.497 3.866 0 40 JHAB COc1ccc([C@@H](NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2nccn2C)cc1 12547676 FXMHPVVGWVTYBE-OAQYLSRUSA-N 473.499 3.965 0 40 JHAB CCCn1c(CCC(=O)Nc2cccc3cn[nH]c23)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12727417 ZEMOIYUZPJXFFU-UHFFFAOYSA-N 480.594 3.678 0 40 JHAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1 12732927 YVLGCABTAGXJBT-HNNXBMFYSA-N 453.992 3.990 0 40 JHAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 12756200 MLIAAGDTCCVTNA-CPJSRVTESA-N 480.996 3.660 0 40 JHAB O=C([C@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12)N1CCc2ccccc2C1 12771965 LTKCQBYZQLKPFL-KNQAVFIVSA-N 457.393 3.925 0 40 JHAB COc1ccc(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c(OC)c1 12925978 GANYOWXTVGRMHU-UHFFFAOYSA-N 458.514 3.663 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13030801 LVSXHDAPRGZNMB-VWLOTQADSA-N 474.540 3.902 0 40 JHAB COc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc(Cl)c1OC 13062980 IMLDPUTXDSJQKL-MOPGFXCFSA-N 489.359 3.935 0 40 JHAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)NCCc1ccccc1 13063586 GFZCAIGDHSUQJF-UHFFFAOYSA-N 474.582 3.884 0 40 JHAB CCCn1c(-c2ccncc2)nn(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1=S 13072890 SWUHOIXSTMVXGK-UHFFFAOYSA-N 493.058 3.503 0 40 JHAB Cc1ccc(C)c(Cn2nnc3c(O)nc([C@@H]4CCCN(C(=O)c5c(F)cccc5F)C4)nc32)c1 13083333 QOISXADPQIQLGJ-MRXNPFEDSA-N 478.503 3.890 0 40 JHAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13498595 OHCJWESEWDPEAB-JOCHJYFZSA-N 466.611 3.930 0 40 JHAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(Cl)c2)c2ccccc2N1 13569486 KBFXNPVKNWXNOB-NRFANRHFSA-N 462.937 3.736 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1 13674210 CUDYDKFOMQUNKY-HSZRJFAPSA-N 480.542 3.767 0 40 JHAB COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCCC3)o2)cc1OC 13730140 RWXRWTLHAFHKIA-UHFFFAOYSA-N 472.519 3.563 0 40 JHAB CC[C@H](OC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)C(=O)c1ccccc1 13856723 DQYXKFVPUBIHOU-QAPCUYQASA-N 463.317 3.691 0 40 JHAB O=C(Nc1ccc(F)cc1F)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 14260689 NEUIWXVYAQTKKF-QGZVFWFLSA-N 459.312 3.909 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 14410755 MPLMUXXMUANEAP-UHFFFAOYSA-N 465.575 3.969 0 40 JHAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)cc(C)c1 15019619 LFFKUSFBHOYVOF-UHFFFAOYSA-N 487.651 3.920 0 40 JHAB COc1ccc(Br)cc1S(=O)(=O)NCc1c(C)nn(Cc2ccccc2)c1C 15358883 XCBVENFWAGBWEB-UHFFFAOYSA-N 464.385 3.798 0 40 JHAB O=C(Nc1sc2c(c1C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1)CCC2)c1ccco1 17719171 FISRTEIBGFPBEN-OAQYLSRUSA-N 480.542 3.839 0 40 JHAB CCn1c(/C(Cl)=C/c2ccc(O)c(OC)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 18064687 VSEVDIILVPJHDP-ATVHPVEESA-N 477.970 3.528 0 40 JHAB O=C(NCCCN1CCOCC1)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1 20610880 NLPBPRZVHDHTJF-UHFFFAOYSA-N 458.518 3.564 0 40 JHAB biogenic C[C@H]1c2ccsc2CCN1C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 21638656 SWVWHYFFSBJZBK-INIZCTEOSA-N 464.609 3.504 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3sccc3C)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786783 AGRYKZGKCUKOLW-QGZVFWFLSA-N 460.577 3.940 0 40 JHAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2csc(NCc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 22374903 UTZQOCVLEGVQKJ-QGZVFWFLSA-N 491.573 3.737 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N(C)C)cc1 22759664 JZDDTZRMDBVAMT-NRFANRHFSA-N 457.621 3.996 0 40 JHAB C[C@H]1CCCC[C@@]12NC(=O)N(CN(Cc1nnc(-c3ccccc3Br)o1)C1CC1)C2=O 23866600 CCQYXRBGMVUTKH-RCDICMHDSA-N 488.386 3.922 0 40 JHAB CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NC1CCCC1 23983393 FZAXDZSHBQLGMA-AWEZNQCLSA-N 458.955 3.818 0 40 JHAB O=C(NC[C@H]1CCN(c2ccccc2)C1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 24815860 UYUNUVIEOPXYCU-GOSISDBHSA-N 453.539 3.883 0 40 JHAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCCN(C(C)C)C(C)C 27456662 ZINRWWAOZFVOAN-GOSISDBHSA-N 458.466 3.536 0 40 JHAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 30856003 WKLPKRKJTGGXTL-UHFFFAOYSA-N 494.978 3.869 0 40 JHAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 30964898 AKUQJWIHWNRJNB-QHCPKHFHSA-N 476.602 3.948 0 40 JHAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2)CC1 32125261 HJBPZPYHFNDZAJ-UHFFFAOYSA-N 477.428 3.726 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)c1 32640248 OYMNQRHJIZLZDV-PZJWPPBQSA-N 457.621 3.634 0 40 JHAB O=C(CSc1nnnn1Cc1ccccc1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 32829010 VAPODIRQSQXMRY-QGZVFWFLSA-N 450.549 3.846 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4cccc(F)c4)cn23)c(OC)c1 33284399 QZBSTXOMFBWPQM-UHFFFAOYSA-N 481.509 3.869 0 40 JHAB COc1ccc([C@@H](O)c2cc3c(cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)OCCO3)cc1 35655355 PSBUFDMUINOJKP-XMMPIXPASA-N 481.501 3.826 0 40 JHAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c1 38182327 ZSIXHBPYHPTQFL-UHFFFAOYSA-N 461.341 3.884 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(OC)c5)n4ccn3n2)cc1 38487002 PVQMFBQSJXNEBQ-UHFFFAOYSA-N 460.519 3.792 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 38771159 BIKLFGDDQKFMBT-UHFFFAOYSA-N 460.559 3.769 0 40 JHAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2CCCN2[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1 39954578 PJGIDCLEWIMOQE-ZXPXOXBPSA-N 488.547 3.535 0 40 JHAB COc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)c1 40399320 OCYIKEWJSKFDKH-HNNXBMFYSA-N 453.886 3.548 0 40 JHAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccccc4F)c(=O)c4sccc43)n2)cc1OC 48987090 KPDPOQLVAODMNM-UHFFFAOYSA-N 494.504 3.859 0 40 JHAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21 57426852 DYAZUAULWDQQMZ-UHFFFAOYSA-N 463.559 3.791 0 40 JHAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)Nc1ccc2ccccc2c1 58172347 YBWFDOKPLHMBBW-UHFFFAOYSA-N 473.964 3.800 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 64986340 MOBYYJLRJZDEHO-UUOWRZLLSA-N 466.559 3.837 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(OC)c3)Oc3cc(C)ccc32)cc1 64986371 HMWUGQUTNGLPCK-HSZRJFAPSA-N 468.531 3.607 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CSc1ncnc2nc(N3CCOCC3)sc12 67219725 RIBNPGRPWPRTJW-UHFFFAOYSA-N 480.413 3.725 0 40 JHAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccc(Cl)c(Cl)c3)CC1)C=C2 96230988 TXMXSWYVWBAWQB-UHFFFAOYSA-N 490.387 3.715 0 40 JHAB O=C(Cc1c(F)cccc1Cl)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 96600708 MKHKNGCPNYEFGI-GIJQJNRQSA-N 462.886 3.603 0 40 JHAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5cc(F)cc(F)c5)CC4)c3CO2)cc1 97943807 VLZNSZBCELGOST-QFIPXVFZSA-N 481.503 3.627 0 40 JHAB Cc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)n1[C@@H]1CCS(=O)(=O)C1 106024392 NKPPSEDRRHAZAS-WYHNVWNDSA-N 468.015 3.768 0 40 JHAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(F)c1 107992701 AVZYYJSHJNYOPU-MDZDMXLPSA-N 459.934 3.668 0 40 JHAB CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1-c1ccccc1Cl 108246565 YUDXFKMFFQDNAY-UHFFFAOYSA-N 485.997 3.822 0 40 JHAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccc(-n2ccnc2)cc1 108891703 MOLHHJSGTWTZGX-RTBURBONSA-N 452.580 3.926 0 40 JHAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 138787562 WLUHVKDHURLKCF-QGZVFWFLSA-N 472.925 3.688 0 40 JHAB COC(=O)c1cn(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc12 222598413 UIFYJNWZXUAEMS-UHFFFAOYSA-N 454.548 3.990 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222626466 MARKLTFBYYQOAO-QFIPXVFZSA-N 491.629 3.541 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCc3cc(Br)ccc32)cc1 222870926 XSVJKSBKSNYSMJ-UHFFFAOYSA-N 451.386 3.659 0 40 JHAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(OC)cc1 223408484 VFXMFMOJSWXPNL-VWLOTQADSA-N 464.537 3.989 0 40 JHAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 223654019 KOMGQWNLAORZHF-JOCHJYFZSA-N 462.612 3.733 0 40 JHAB COC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 224168620 VFISQWKKXGMDSU-UHFFFAOYSA-N 487.346 3.685 0 40 JHAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224769316 NUNUNHRZMHWEIE-NRFANRHFSA-N 487.666 3.828 0 40 JHAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc21 224966718 DIXBCXVVLGFFHY-UHFFFAOYSA-N 477.586 3.759 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cc(C)ccc2C)cc1 225241539 ZILSDMIMSJELJO-OAQYLSRUSA-N 480.586 3.763 0 40 JHAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225716397 HHXGYOFIVLBKKL-DEOSSOPVSA-N 487.666 3.873 0 40 JHAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2O1 225872940 AASZBAXMZCDYOR-HSZRJFAPSA-N 486.503 3.919 0 40 JHAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCN(C)[C@@H](c3ccc(C(F)(F)F)cc3)C2)c1 257255561 KHYQRKXTWDPGGC-OAQYLSRUSA-N 464.488 3.600 0 40 JHAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@@H](c2nccnc2Oc2ccc(F)cc2)C1 257259900 LAPCXPKHSZBJQC-LJQANCHMSA-N 463.513 3.659 0 40 JHAB Cc1nc(C(=O)N2CCOC[C@H](Cc3cccc4cnccc34)C2)cc(C2(C)CCN(C)CC2)n1 257260331 LCIUPIUSJKNAHP-OAQYLSRUSA-N 473.621 3.648 0 40 JHAB O=C(C[C@H]1CN(C(=O)c2cccc(Cl)c2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257306936 SWQBXYAYGXBJHU-AVRDEDQJSA-N 460.933 3.638 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccc(Cl)cc3)cc3ccccn23)cc1 408619523 IVMPBUGEMUXHDY-UHFFFAOYSA-N 453.907 3.729 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 408647524 UJFQWMIGXFBRHT-KRWDZBQOSA-N 459.340 3.542 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408650336 AXAMXYWUXKRYKI-QCWVNVONSA-N 472.541 3.743 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408662964 NASVMJHLMAMOTA-SXSPYAJSSA-N 488.540 3.808 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408673088 WHWNPDJYTZOIJD-KFKAGJAMSA-N 466.921 3.978 0 40 JHAB Cc1ccc(-c2nnc(CN(C)C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 408714399 PYLLQVOMIWWSDX-LJQANCHMSA-N 474.970 3.510 0 40 JHAB CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(I)c1O 409047001 STWYCZZKJXXBST-GDNBJRDFSA-N 480.327 4.000 0 40 JHAB O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NC1CCCC1 409128583 PUWJNCPEXJDYJO-UHFFFAOYSA-N 484.359 3.545 0 40 JHAB CCCn1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)n1 643563957 NZJQMMYLXQWWMC-UHFFFAOYSA-N 468.598 3.525 0 40 JHAB Nc1cccc(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)n1 643571254 AVRTXDBBHNVVCN-NRFANRHFSA-N 492.620 3.770 0 40 JHAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCC(=O)NCc1cccnc1 877552 YZRHTQUNJVNOFW-UHFFFAOYSA-N 480.521 3.759 0 40 JHAB CCOC(=O)[C@](NC(=O)c1cccc(F)c1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 2050106 MMTCYLHPOYKDDL-FQEVSTJZSA-N 487.475 3.529 0 40 JHAB biogenic Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 4354145 VDMUISDVDOJNER-OAQYLSRUSA-N 494.577 3.698 0 40 JHAB CC(C)CCNC(=O)[C@H](CC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6134383 CGJABYBBKXMODJ-KRWDZBQOSA-N 494.061 3.697 0 40 JHAB CC[C@@H](C(=O)Nc1ccc(OC)cc1)N(Cc1ccccc1C)C(=O)CN1C(=O)C(=O)c2ccccc21 8713338 MGEDUDRMQPOIGU-DEOSSOPVSA-N 499.567 3.979 0 40 JHAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1 8791465 WNXWJLWKBXGRKS-STNVRERYSA-N 492.579 3.501 0 40 JHAB biogenic COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)cc1 8877827 SXEQPNZICMWMTM-XUZZJYLKSA-N 470.566 3.957 0 40 JHAB biogenic C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccccc1 8966019 LJQYOKBSELKRAL-MRXNPFEDSA-N 474.546 3.590 0 40 JHAB CCOc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2-c2ccncc2)cc1 9127041 RGLUSTZPZMWNCY-UHFFFAOYSA-N 486.557 3.805 0 40 JHAB Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cc(Cl)c3c(c2)OCCCO3)c1 9252616 APXFPAQGRXEUGK-RTWAWAEBSA-N 480.952 3.734 0 40 JHAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)COc3ccccc3)scc12 9381435 FTZBVETYMSOVHU-UHFFFAOYSA-N 463.515 3.950 0 40 JHAB C[C@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C)C(=O)N[C@@H]1CCCc2ccccc21 9491500 RWQYVEXAJIXQFJ-WMZHIEFXSA-N 484.666 3.921 0 40 JHAB CSCC[C@@H](C(=O)OCc1cc(=O)oc2cc(C)ccc12)N1C(=O)c2ccccc2C1=O 9507027 VOZWJTOROAPFNW-IBGZPJMESA-N 451.500 3.563 0 40 JHAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 9562006 WXDSUBCUOASXIB-LNLFQRSKSA-N 486.590 3.740 0 40 JHAB COCCCNC(=O)CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(Br)cc1 9665784 RGPRIITUQYVDKC-UHFFFAOYSA-N 483.428 3.804 0 40 JHAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1 9670428 WXDPEMJPKOJRSO-UHFFFAOYSA-N 451.544 3.932 0 40 JHAB CC[C@H](c1nnc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C 9745940 XPWRZKNGCSVWLD-YLJYHZDGSA-N 478.622 3.805 0 40 JHAB CCNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1 9780748 SSMUQOBAOKAFBY-UHFFFAOYSA-N 490.076 3.919 0 40 JHAB O=C(CSc1nc(O)c2c(-c3cccs3)csc2n1)NN1C(=O)NC2(CCCCC2)C1=O 9813773 DMDJSMRJFQJGAR-UHFFFAOYSA-N 489.604 3.503 0 40 JHAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9823207 UIKUIWIVYBUAAI-UHFFFAOYSA-N 485.635 3.699 0 40 JHAB C[C@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1-c1ccc(F)cc1)N1CCCCC1 9833425 ZUIYTAZIAXAPBY-OAHLLOKOSA-N 495.584 3.854 0 40 JHAB COc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3S(C)(=O)=O)nc2c1 10187600 BWJNFZYIMAIHHE-UHFFFAOYSA-N 453.545 3.950 0 40 JHAB O=C(NCCc1nnc2n1CCCCC2)c1cc(Cl)cc(Cl)c1I 11380005 QXBOHNWZJUEIFV-UHFFFAOYSA-N 479.149 3.888 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccc(Br)cc4)[C@@H](c4cccnc4)[C@H]3C2=O)cc1 11859576 FFBHEJYHCCZFAR-HKBOAZHASA-N 480.318 3.904 0 40 JHAB CC1(C)C[C@H](n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccccc3)c2=O)CCCC4)CCO1 12391132 MHZKSFRNCQRALM-GOSISDBHSA-N 481.618 3.550 0 40 JHAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1 12482455 QVDSNQRWPMLEDG-CPJSRVTESA-N 489.601 3.871 0 40 JHAB Cn1nc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c2ccccc2c1=O 12637038 UPNUOZFJRYLPIG-UHFFFAOYSA-N 479.496 3.582 0 40 JHAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 12709256 GYTHGXALUGEBSC-IBGZPJMESA-N 455.486 3.898 0 40 JHAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc3ccccc3c2=O)cc1 12747825 PXIJTYSUKDDIQM-UHFFFAOYSA-N 471.542 3.654 0 40 JHAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 12769959 UBKFEYLWYKGUAI-LFPIHBKWSA-N 484.528 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3OC(F)(F)F)C2)cc1 12817075 JVHJFKQUJZOZFP-CQSZACIVSA-N 458.458 3.633 0 40 JHAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028703 FIWGPNWCJXDROO-FNZWTVRRSA-N 493.583 3.768 0 40 JHAB O=C(c1cccc(F)c1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13083535 TVAHVWNWLJMACU-MRXNPFEDSA-N 466.904 3.788 0 40 JHAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 13097124 SIIUXHUPDURWLD-SVFBPWRDSA-N 472.607 3.655 0 40 JHAB CNC(=O)[C@H]1CN(C(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)c2ccccc2O1 13120973 IODUKAHNEXKLRI-OAQYLSRUSA-N 460.559 3.917 0 40 JHAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)ccc1Br 13141697 MSFWIXDGMPDFCE-GJZGRUSLSA-N 467.385 3.808 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13151122 RYGRAPKXKQESFU-FQEVSTJZSA-N 478.590 3.522 0 40 JHAB CCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4OC)c3)nc2s1 13368565 PLFOTUNMPSLQDG-UHFFFAOYSA-N 450.520 3.943 0 40 JHAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(OC)cc4)cc3)nc2s1 13368614 QKQAWERBUVONMR-UHFFFAOYSA-N 450.520 3.943 0 40 JHAB Fc1ccccc1N1CCN([C@@H](c2ccccc2Cl)c2nnnn2C[C@@H]2CCCO2)CC1 13504534 CUVFMKJKXLYYRY-JTSKRJEESA-N 456.953 3.556 0 40 JHAB O=S(=O)(NCCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc(Br)cc1 13607413 JPAJFMFPJNNCID-UHFFFAOYSA-N 483.697 3.685 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O 13681879 DRMBSBSFGAEHRD-UHFFFAOYSA-N 491.013 3.631 0 40 JHAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 14241938 AMWNWTUSIDMVCZ-JBEBIEQOSA-N 484.528 3.748 0 40 JHAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414914 OPTOIQGDAPRASB-UHFFFAOYSA-N 498.476 3.884 0 40 JHAB C[C@@H]1NC(=S)N(c2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)C1=O 15569530 HMHPPCLPACRRNZ-AWEZNQCLSA-N 479.027 3.741 0 40 JHAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15988945 XSISGUOQSYXYCZ-LIONHTAISA-N 464.477 3.814 0 40 JHAB CSCC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cc(C)cc32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 16020422 IJUXZXBGFVOQSS-FVJVTNMWSA-N 476.042 3.845 0 40 JHAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1Oc1nc(Cl)ncc1F 16214979 UXKLOFGNRNEOQA-MFOYZWKCSA-N 454.870 3.840 0 40 JHAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC 16846351 ULISKBSMYMCWBJ-UHFFFAOYSA-N 487.603 3.529 0 40 JHAB COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)N(C)C)c1 18016952 GLTJMOYIVIIOGM-AREMUKBSSA-N 495.645 3.668 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)cc2c1 19220803 ZIFSYWVUMUGMHD-RUZDIDTESA-N 487.583 3.989 0 40 JHAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 19530303 SCWWXZWJGNYIKM-DEOSSOPVSA-N 499.011 3.650 0 40 JHAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 20111886 UMNOGMTYRJANDO-UHFFFAOYSA-N 467.396 3.631 0 40 JHAB Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20459764 OEUGMQZEEQQFEZ-UHFFFAOYSA-N 465.413 3.616 0 40 JHAB COCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O 20466518 FCBIIOCUSHGDQX-ZQALBEJHSA-N 494.717 3.632 0 40 JHAB biogenic,in-vitro COc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20492926 WMRSWYKMHGQNCA-GOSISDBHSA-N 484.574 3.785 0 40 JHAB CCOc1cccc(CNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1 20495211 BBVLVEPJAUUUMJ-UHFFFAOYSA-N 485.581 3.967 0 40 JHAB O=C(NCc1ccncc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 20889332 YCLVJOHHNSAIBS-UHFFFAOYSA-N 472.364 3.526 0 40 JHAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1ccc(NC(=O)NCc2ccco2)cc1 21209717 HVHOXOKTYYRQAM-UHFFFAOYSA-N 496.589 3.787 0 40 JHAB COc1cc(C)c(CN2CCN(CC(=O)Nc3ccc(C)cc3Br)CC2)cc1OC 22806633 ZPSZSJFZRJZAKQ-UHFFFAOYSA-N 476.415 3.839 0 40 JHAB C[C@@H](SCC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1nc(N)nc(Nc2ccccc2)n1 22817106 YIRMAPJLTONPDU-CQSZACIVSA-N 463.567 3.523 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H](c3cccs3)N(C)C)cc2)cc1 23956238 DSPGEWJLYYWCOQ-QFIPXVFZSA-N 487.647 3.680 0 40 JHAB CN(C(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)c1ccc(O)cc1 24745545 ZDTDHLRIQBIFPA-UHFFFAOYSA-N 485.993 3.833 0 40 JHAB Cc1cc(Cl)ccc1C[C@H](O)CN1CCN(C[C@@H](O)COc2ccc(Cl)cc2C)CC1 27530951 HOMAWCZWSDXOJZ-XZOQPEGZSA-N 467.437 3.571 0 40 JHAB CS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccco2)c(C(=O)Nc2ccccc2F)n1 27582898 ONKKVKVLEFEWBV-UHFFFAOYSA-N 470.482 3.664 0 40 JHAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cnn1-c1cccc(C(F)(F)F)c1 29566778 LNPJTZJOESPVLY-UHFFFAOYSA-N 494.495 3.942 0 40 JHAB CNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 30013310 RYIHDEZVNDGDOZ-KPKJPENVSA-N 450.564 3.785 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)cc1 30859831 CMLXJHUYMFWMGS-UHFFFAOYSA-N 476.558 3.636 0 40 JHAB CCc1c(C(N)=O)cnn1-c1ccc(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1 32915500 WPJSTGSVADLIIW-UHFFFAOYSA-N 451.914 3.566 0 40 JHAB O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCN(c2ccccc2)CC1 32985954 MHUWRPGBDVUABW-UHFFFAOYSA-N 458.591 3.805 0 40 JHAB Cc1ccc2c(c1)S[C@@H](C(=O)N1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2 36446863 AFXDTCGEXSFJLC-HXUWFJFHSA-N 463.525 3.814 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H](CCSC)N[C@]23C(=O)Nc2c(Cl)cccc23)c1 36579860 BZOVMZCCFAAVFI-SVLHDBBDSA-N 475.998 3.875 0 40 JHAB O=C(CCSc1nnc(NCCc2cccs2)s1)NC(=O)Nc1ccc2c(c1)OCCO2 40025060 RUJRDWHKPQWYIV-UHFFFAOYSA-N 491.620 3.856 0 40 JHAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 49574762 GZTPSNIABKRAEH-DKERFCRFSA-N 485.650 3.917 0 40 JHAB COCc1nnc(NC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)s1 62001713 NHSLXFFQRQKBHL-WUXMJOGZSA-N 461.540 3.588 0 40 JHAB biogenic CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)Nc3cccc(-c4nc(C5CC5)n[nH]4)c3)cc(C(C)C)nc21 62630671 AEMMWLBHJVZGJY-UHFFFAOYSA-N 487.564 3.779 0 40 JHAB COc1cccc(-n2c(SCC(=O)N3N=C(c4ccco4)C[C@@H]3c3ccco3)nc(O)cc2=O)c1 65614384 CRQXBNUTWLKCIA-GOSISDBHSA-N 492.513 3.603 0 40 JHAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N(C)c5cccc(Cl)c5)nc34)n2)c1 67218866 KWTIXFUBPITIMQ-UHFFFAOYSA-N 474.908 3.838 0 40 JHAB COc1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)c1 67289190 CJAAOCUWDVJYMF-UHFFFAOYSA-N 481.306 3.975 0 40 JHAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)NCc2ccc(F)c(Cl)c2)c(=O)c1CCO 67300715 OSTRCDOUOIRYPR-UHFFFAOYSA-N 464.324 3.516 0 40 JHAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCc4ccccc4C3)[C@H](O)[C@@H]12 67898957 TXDRMWMIMAYHRD-ZQAFRERTSA-N 490.648 3.619 0 40 JHAB biogenic,in-vitro CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 89984891 DESDXSKYDGQLII-WYMLVPIESA-N 472.563 3.698 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nc(C)c3c(n2)CCC3)c(C(=O)OCC)c1C 107570965 RRLYMKKJGHQIET-UHFFFAOYSA-N 463.581 3.728 0 40 JHAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 108245125 FPSFQVLQWYWFBL-UHFFFAOYSA-N 461.950 3.623 0 40 JHAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 222811482 RSOZRIUUDDLSKB-INIZCTEOSA-N 463.372 3.617 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1Cl 224077157 ZYCDLPKTINWTRV-UHFFFAOYSA-N 469.003 3.707 0 40 JHAB COc1ccc(OCCNC(=O)CCCN(c2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 224858166 GGDKGAGIRACXCW-UHFFFAOYSA-N 462.612 3.868 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224987657 DQMQMUBWEPOOIQ-IEBWSBKVSA-N 494.057 3.746 0 40 JHAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225039724 FHGXELNUDJAOSR-UHFFFAOYSA-N 468.000 3.747 0 40 JHAB Cc1ccc(OC[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1C 225555810 PEMVDJROUUPBRG-RBUKOAKNSA-N 465.015 3.941 0 40 JHAB CC(C)c1nc(Cc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)no1 226057035 BGBNQLJPZUUFAV-UHFFFAOYSA-N 462.959 3.696 0 40 JHAB COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)ccc1OC 245224659 AQZWMBBELFHDMN-QIJUGHKUSA-N 468.525 3.711 0 40 JHAB COc1ccc([C@H]2NC(=O)N[C@]3(c4ccccc4)NC(=O)N[C@@H](c4ccc(OC)cc4)[C@H]23)cc1 256055828 VRJFHYGSFFXABH-RKZVCOBQSA-N 458.518 3.581 0 40 JHAB CC(C)CN1C(=O)C2(CCN(C(=O)CN(C)Cc3ccccn3)CC2)C[C@@H]1Cc1ccccc1 257223817 DYZQLNUVGIRGGP-VWLOTQADSA-N 462.638 3.622 0 40 JHAB O=C1CNC(=O)N1CCCC(=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257236242 HBILLBHOURFJKL-FQEVSTJZSA-N 474.483 3.687 0 40 JHAB Cc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260978354 NQLKMKVIHXOICU-OAQYLSRUSA-N 487.666 3.710 0 40 JHAB Cc1ccc(N2CCN(C(=O)c3nc(-c4ccnn4C4CCCC4)n4ccncc34)CC2)cc1 306124397 BOOFYIUIKDDQPR-UHFFFAOYSA-N 455.566 3.979 0 40 JHAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1 408639025 DUUCKNQPCZENQV-YUXAGFNASA-N 460.530 3.942 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(C)c1Br 408645962 NSRUJEMAHAMJJM-KRWDZBQOSA-N 459.340 3.596 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1 408664531 ZURGZFUSWMZRIX-ZDUSSCGKSA-N 495.757 3.954 0 40 JHAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc(C)c1Br 408670786 YEHGGEFBAUKRIO-UHFFFAOYSA-N 459.296 3.515 0 40 JHAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 408714063 HPJXADDHZYHKBY-RTBURBONSA-N 452.555 3.558 0 40 JHAB COc1ccc(OCc2nnc(SC)n2NC(=O)CSc2nnc(-c3ccccc3)o2)cc1 409196433 VDNGQAOTZOCAMO-UHFFFAOYSA-N 484.563 3.500 0 40 JHAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 409343270 DSOGBIOWXFEPCH-UHFFFAOYSA-N 492.374 3.937 0 40 JHAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)CN4C(=O)CCC[C@@H]54)c(C)c3cc12 524730102 WACZIXRULDXUQF-FGSXEWAUSA-N 462.546 3.866 0 40 JHAB biogenic COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1 2377857 UCGUNBKZRGAMCE-INIZCTEOSA-N 453.863 3.834 0 40 JHAB CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 2414281 QWHLTJDBKWQLAN-QFIPXVFZSA-N 466.534 3.706 0 40 JHAB O=C(Cn1nnc2ccccc2c1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2646758 ZHBJPHCLSNIJNR-UHFFFAOYSA-N 467.407 3.701 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1 2655668 NRWXYCZBBGABIL-UHFFFAOYSA-N 474.560 3.547 0 40 JHAB CCc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)cc1 2792750 QPBBLCNVHMPUQE-QGZVFWFLSA-N 482.639 3.582 0 40 JHAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(-c4ccc(C)cc4)cs3)C2=O)cc1 3409666 ZRTDGMARRPIOGX-HSZRJFAPSA-N 450.520 3.533 0 40 JHAB CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 3594263 KSPBXFDSWYVYII-QFIPXVFZSA-N 458.356 3.653 0 40 JHAB COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCN(c3ccccc3)CC2)n1 3654363 RFGSJKRQMVGIFQ-UHFFFAOYSA-N 467.624 3.546 0 40 JHAB CCOCCCNC(=S)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6195283 PUJNHCZFEQFKDR-UHFFFAOYSA-N 481.618 3.645 0 40 JHAB COc1ccc(CN(Cc2cccs2)C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 8707624 DVMFUHQJYHRNIK-UHFFFAOYSA-N 474.604 3.858 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)c2)cc1 8826169 BYFISPZJQSYORS-UHFFFAOYSA-N 495.601 3.857 0 40 JHAB COC(=O)[C@@H](C)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(OC)c(OC)c(OC)c2)n1 8876715 JHLGEWZFACPQCO-CYBMUJFWSA-N 463.490 3.700 0 40 JHAB biogenic COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 8918914 ORCKKZJWAYYETL-UHFFFAOYSA-N 462.930 3.999 0 40 JHAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2 8979805 IYHDLDWLFSOKDT-INIZCTEOSA-N 494.548 3.642 0 40 JHAB O=C(Nc1ccc(Sc2nc3ccccc3[nH]2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9120434 QXEZDLAKKCVEDP-UHFFFAOYSA-N 494.598 3.987 0 40 JHAB Cc1ccc(-n2c(SCC(=O)c3cccc(N4CCCC4=O)c3)nnc2N2CCOCC2)cc1 9218829 IJZOINCXFXKJQY-UHFFFAOYSA-N 477.590 3.514 0 40 JHAB CCn1c(CC(=O)Nc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303519 OMOHLXXLSRRTFD-OAHLLOKOSA-N 467.551 3.636 0 40 JHAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccc2c(c1)CCCC2 9376166 YVRQSROYKBWYTK-KRWDZBQOSA-N 459.637 3.714 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Br)cc1 9392009 SATHGLILWRXXIO-UHFFFAOYSA-N 483.384 3.510 0 40 JHAB COc1cccc(NC(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)c1 9415450 VKZQASGNFAJAOW-UHFFFAOYSA-N 451.508 3.548 0 40 JHAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cc(C)ccc2C)c2ccccc21 9519560 WWGWXVRYBUXWDV-UHFFFAOYSA-N 455.580 3.539 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C)c(Cl)c2)cc1 9659362 GRCFNZLHRVQJSS-UHFFFAOYSA-N 471.966 3.890 0 40 JHAB NC(=O)c1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)c(=O)c2ccccc12 9672403 ABDYSKJQMUDEEH-UHFFFAOYSA-N 487.482 3.898 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(Br)cc3F)CC2=O)cc1OC 9813832 DFUPVOUTILYTMR-CQSZACIVSA-N 465.319 3.635 0 40 JHAB O=C(CCC1CCCCC1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849500 OHHWYWDERXQYBA-UHFFFAOYSA-N 453.978 3.873 0 40 JHAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1)c1c2ccc(Cl)c1Cl 9872296 YVZXXOCVVNNNOS-NRFANRHFSA-N 493.372 3.574 0 40 JHAB CCN(C(=O)CSc1nc(C)nc2scc(-c3cccs3)c12)[C@@H]1CCS(=O)(=O)C1 9882826 PBHQDHHKYZNARQ-CYBMUJFWSA-N 467.663 3.856 0 40 JHAB COc1ccc(-n2c(SCC(=O)NC(=O)NCc3ccco3)nnc2-c2ccccc2)cc1 9982915 DJMPKLSCEFMUEH-UHFFFAOYSA-N 463.519 3.654 0 40 JHAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 10109497 VWUJFMPLJGKZAV-DWXRJYCRSA-N 492.601 3.564 0 40 JHAB Cc1cc(O)nc(-n2nc(-c3ccco3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)n1 12006576 NSAGNTMSQBWYBF-UHFFFAOYSA-N 461.478 3.667 0 40 JHAB CCCCn1c(SCC(=O)N2CCCC[C@@H]2CC)nc2cc(S(=O)(=O)N(C)C)ccc21 12045924 PZDVHLNHZBVRRB-KRWDZBQOSA-N 466.673 3.970 0 40 JHAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1 12526500 WAUWEEOJUXXNPY-CYBMUJFWSA-N 472.489 3.537 0 40 JHAB CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nc2cc(S(N)(=O)=O)ccc21 12604253 WPFRARWMUQKTTM-LLVKDONJSA-N 468.398 3.830 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1 12703427 UMVHDGQULNCKKR-DEOSSOPVSA-N 488.548 3.663 0 40 JHAB O=C(c1ccc(F)cc1Br)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12769019 YFIUORMHOCMCPK-UHFFFAOYSA-N 467.360 3.966 0 40 JHAB Cc1nc(Sc2nc(-c3cccnc3)nc3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 12776557 LFWXMKLQKNXTEO-UHFFFAOYSA-N 485.573 3.611 0 40 JHAB CCOC(=O)Nc1ccc2c(CSc3nnnn3-c3cc(C)ccc3OC)cc(=O)oc2c1 13072420 NAMNWTJEUHOZNT-UHFFFAOYSA-N 467.507 3.946 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)c1c[nH]c2ccccc12 13121358 MFBFHLRUAKTWBA-UHFFFAOYSA-N 465.554 3.873 0 40 JHAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(C)cc1C 13502815 WVNCXEKEXLDHCX-DEOSSOPVSA-N 497.617 3.693 0 40 JHAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508911 OEZDRUCVQFCVHQ-AREMUKBSSA-N 489.551 3.724 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 14413430 KJEIBAKBVDRCOH-UHFFFAOYSA-N 496.541 3.646 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1 14792845 OPJAQUWEWWMMAA-KRWDZBQOSA-N 451.548 3.680 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)N2CCOCC2)cc1 14899907 ARGNIENPDHJYOP-RUZDIDTESA-N 478.568 3.702 0 40 JHAB O=C(NC1CCCCC1)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 14943790 SRJZKURUHSAHON-QFIPXVFZSA-N 455.580 3.541 0 40 JHAB CCOc1ccc([C@@H]2CCCN2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 15548208 PNSRDTAROAOJGO-QHCPKHFHSA-N 457.596 3.645 0 40 JHAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)ccc12 15954979 SMPCUZLZGTUEQJ-JOCHJYFZSA-N 457.548 3.881 0 40 JHAB biogenic O=C(C1=NN[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1 16034180 OWSVNHUGABXGTR-IFMALSPDSA-N 477.442 3.924 0 40 JHAB COc1ccc(CCN2C[C@@H](C(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2=O)cc1OC 16035687 MKEVVJWDYYCAMA-KRWDZBQOSA-N 469.538 3.996 0 40 JHAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 16640240 WASKNPLXNHFJIZ-UHFFFAOYSA-N 458.477 3.604 0 40 JHAB CCOc1ccc(N2CCn3c(SCC(=O)Nc4cc(OC)ccc4OC)nnc32)cc1 17307708 GSBJOAHJFGWMGF-UHFFFAOYSA-N 455.540 3.577 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OCC 17319890 WFAAOZDIBWLTBT-UHFFFAOYSA-N 482.624 3.850 0 40 JHAB CCCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](C)NC(=O)OCc3ccccc3)cccc12 19204332 DTFQHTJJPFLAMD-KRWDZBQOSA-N 469.563 3.782 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19220788 SSAAXZVTNIBVFF-RUZDIDTESA-N 487.583 3.989 0 40 JHAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)ccc1Cl 19868258 IVPZEEVHXCIUAV-UHFFFAOYSA-N 485.389 3.961 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1 19941638 BPNJWUQMZMHJPI-AREMUKBSSA-N 499.619 3.864 0 40 JHAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2)cc1OC 20005261 IFKIPKHCHKFZOS-OAQYLSRUSA-N 454.548 3.541 0 40 JHAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 20450495 MFHMSCFLRCLDKF-UHFFFAOYSA-N 458.624 3.685 0 40 JHAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 20454888 JAOSLUJNFVUPBJ-UHFFFAOYSA-N 468.575 3.832 0 40 JHAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 20483527 HDORPXTZUYXGKK-CQSZACIVSA-N 481.405 3.958 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928761 WQOUNCLFADYAQG-QHCPKHFHSA-N 466.561 3.593 0 40 JHAB COc1ccccc1CN(C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 30852098 HNIVFKUZOBHBGO-UHFFFAOYSA-N 464.893 3.792 0 40 JHAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)c1 32640246 OYMNQRHJIZLZDV-FPOVZHCZSA-N 457.621 3.634 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)[C@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 34887475 XASVDYBGCZUDLP-GGBWFBEOSA-N 489.012 3.697 0 40 JHAB COc1ccc(C)cc1NC(=O)Cn1nc2c(Oc3ccc(F)cc3)nc3ccccc3n2c1=O 35425197 KNCSCZXMLVNXBW-UHFFFAOYSA-N 473.464 3.931 0 40 JHAB O=C(c1cccc(Cl)c1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1 35509660 YOVVWFBHJTUSBL-UHFFFAOYSA-N 483.956 3.569 0 40 JHAB Cc1c(C(=O)N(C)Cc2ccc(C(=O)NC3CC3)cc2)cnn1-c1ccc(C(F)(F)F)cn1 40059643 QNOLDYGJRORPCE-UHFFFAOYSA-N 457.456 3.759 0 40 JHAB COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1cccc(Cl)c1 40385193 FFGSGUCGIHEPOF-UHFFFAOYSA-N 476.968 3.862 0 40 JHAB COc1ccc(C)cc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(OC)c(OC)cc1OC 40484496 FMLOZDOXJUUALG-QFIPXVFZSA-N 465.510 3.549 0 40 JHAB COc1cc(CNC(=O)CNC2(c3ccc(Br)cc3)CCC2)cc(OC)c1OC 48309646 OZGAIOVHNJKWND-UHFFFAOYSA-N 463.372 3.760 0 40 JHAB CCCCc1ccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5C)CC4)nccn3c2=O)cc1 49400095 AXKSBUGAAQDQQS-UHFFFAOYSA-N 499.619 3.507 0 40 JHAB O=C(NCCc1ccccn1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421212 VAYFDBYTOUNWHK-SFHVURJKSA-N 459.575 3.622 0 40 JHAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 59437446 RURPAQZKGMGLBX-PZDOZLBDSA-N 484.021 3.796 0 40 JHAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)CN(C)C(=O)c2ccc(Br)s2)C1 65565180 NISBPWVNXNMQBM-ZDUSSCGKSA-N 486.819 3.640 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1ccc2c(c1)CCC2 67219575 XOCZEJMKQQZZIB-UHFFFAOYSA-N 475.526 3.986 0 40 JHAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc(OC)c1OC 67236873 HIEVDVSNRLWJMU-UHFFFAOYSA-N 480.546 3.779 0 40 JHAB Cc1ccc(CNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 67291982 XSEMLBDVGQCHDA-UHFFFAOYSA-N 467.525 3.777 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1 67694985 NFOKETCQSIHYJS-UHFFFAOYSA-N 491.569 3.705 0 40 JHAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(OC)c2)[C@@H](C)C1 71164225 RKJFDYCVQJCMCN-ZWKOTPCHSA-N 494.592 3.900 0 40 JHAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl 72328714 WEVYVRFHTGIFSX-UHFFFAOYSA-N 468.941 3.816 0 40 JHAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(c2ccc(F)cc2)CC1 89814397 BGIXCGSGLIBOGN-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB COc1c2c(cc3c1[C@@H](CC(=O)c1c(O)c(OC)c4occc4c1OC)N(C)CC3)OCO2 95344625 MUDSTJXEMMTBCM-CQSZACIVSA-N 455.463 3.695 0 40 JHAB biogenic Cc1ccc(C(=O)[C@@H](C)OC(=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 100664164 KRSNHIFJDNQGEF-IYZLGWNTSA-N 455.510 3.981 0 40 JHAB COc1ccccc1N1C(=O)C[C@@H](N2CCc3[nH]c4c(Br)cccc4c3C2)C1=O 101508255 YULRSKBFKCZHKU-GOSISDBHSA-N 454.324 3.629 0 40 JHAB C[C@@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1c(F)c(F)cc(F)c1F 113480173 NAYFUMDMDRRTOG-WOPDTQHZSA-N 485.528 3.869 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(Cl)cc2C)cc1 197686637 RGBQDIOWQIKHFB-UHFFFAOYSA-N 471.966 3.890 0 40 JHAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c2ccccc2O1 223271242 FMSPFNRQVFAVPJ-SFHVURJKSA-N 452.523 3.930 0 40 JHAB Cc1ccc(C)c(OCCNC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224033591 HYXYTYZFEBSMMF-MRXNPFEDSA-N 458.502 3.672 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)ccc21 225094604 JFCLCFWMPJFTIR-GFCCVEGCSA-N 483.999 3.538 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)ccc21 225138943 ATAXLJFEMMNNHB-UHFFFAOYSA-N 453.973 3.702 0 40 JHAB O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 225284292 YNFIYTNCVDBYHP-DEOSSOPVSA-N 484.662 3.526 0 40 JHAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCOC[C@H](Cc4cnc5ccccc5c4)C3)c2)cn1 257235827 GZRHCFGKFIXPGV-HXUWFJFHSA-N 469.545 3.552 0 40 JHAB COc1ccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccccc3OC(C)C)CC2)cc1 257238259 HKEDVFHLQZXSMF-SFLYRZDNSA-N 484.593 3.927 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccn1 257267390 MHCIWIGTVVMHTH-IBGZPJMESA-N 468.561 3.956 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260978445 NTQAHQDGAIEBLO-VXKWHMMOSA-N 487.666 3.728 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 408622707 QPYONXOUJHBYBQ-UHFFFAOYSA-N 489.947 3.782 0 40 JHAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1 408926890 UVQBOFGFGYKHEB-QUYTYNJFSA-N 497.642 3.568 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1OC 408973539 TZPJUOPUZPEXSG-UHFFFAOYSA-N 472.485 3.762 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409103620 CSUIRDQGIFTLDA-GFCAVMEOSA-N 466.006 3.757 0 40 JHAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c(OCC)c1 409152152 DLCMDXPZQXYXSS-AWQFTUOYSA-N 470.503 3.888 0 40 JHAB COC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 409309617 JUBKNVIQGOIZSP-UHFFFAOYSA-N 452.532 3.924 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cc(C)cc(C)c2)cc1 409328099 ZBWZISRYIHIKEZ-UHFFFAOYSA-N 466.559 3.852 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(OC)c1O 409331200 MQADQACBJBAOCC-CXUHLZMHSA-N 493.335 3.847 0 40 JHAB COc1ccccc1CNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 409391415 YOMLYQPYMINJTC-UHFFFAOYSA-N 452.576 3.819 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCC(=O)c3ccc(F)cc3)cc1)CC(=O)N2 524733363 LPOIDLQMCPAKBN-LJQANCHMSA-N 497.490 3.722 0 40 JHAB COc1ccccc1CCC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1 585287136 UIFGAEXXXCNNHO-NDEPHWFRSA-N 498.595 3.846 0 40 JHAB CCN1CCCCN(C(=O)CCCn2cncn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582912 PCQPKVWUGPULMI-NRFANRHFSA-N 455.603 3.637 0 40 JHAB CC[C@H](NC(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1)c1cccc(S(N)(=O)=O)c1 1154583763 OEVOEVYYIDVLQL-IBGZPJMESA-N 456.568 3.854 0 40 JHAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1 637893 CUONEBYQLPJEPL-UHFFFAOYSA-N 493.910 3.613 0 40 JHAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C 941698 LEEPLRMUFBBNCO-QHCPKHFHSA-N 456.498 3.693 0 40 JHAB CCc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1 1376319 FTHIOYGIPCQJDM-VWLOTQADSA-N 459.550 3.881 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1376362 YNBBZRPLNBKKKQ-AREMUKBSSA-N 480.528 3.506 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(F)cc3Cl)n2N)c1 2651449 YTUXKZGPFQLENC-UHFFFAOYSA-N 469.995 3.774 0 40 JHAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)NC4CCCCC4)n3n2)n1 2969163 DXUTWMVNMVYDMZ-UHFFFAOYSA-N 463.611 3.875 0 40 JHAB Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)C[C@@H]2C)c1 2975272 AJXKBJFVIGPAPU-KRWDZBQOSA-N 480.590 3.614 0 40 JHAB Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2cc1C 6194857 BXLQROBVRNPUTG-HMHJJOSWSA-N 470.577 3.851 0 40 JHAB CCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 8430277 YMMJTBKHJMXTAQ-HNNXBMFYSA-N 475.339 3.773 0 40 JHAB Oc1nc2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCCCCC1)OCCO3 8680580 LLYNHRNCFLHUEF-XMMPIXPASA-N 472.549 3.712 0 40 JHAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(NC(=O)c2ccco2)cc1 8862248 KDEASAVGUVFMOT-UHFFFAOYSA-N 480.480 3.672 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccccc2F)cc1 8934845 BZCAPCFGLJRVHE-UHFFFAOYSA-N 462.568 3.972 0 40 JHAB CC(C)c1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)Cc2ccc(F)cc2)c2cccnc2)cc1 9007372 LTCJATKEDDEBFZ-HSZRJFAPSA-N 476.595 3.979 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cc(C)ccc3OC)CC2=O)cc1 9095628 XQLHDBYIHOLFPU-IBGZPJMESA-N 487.622 3.806 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)c1ccsc1)c1c[nH]c(C(=O)N2CCCC2)c1 9156084 UOGVGLYCMSQHET-UHFFFAOYSA-N 451.504 3.604 0 40 JHAB O=C(CSc1nccn1-c1ccc(Cl)cc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9198891 QZUQEDHJOMHRRR-GOSISDBHSA-N 454.017 3.576 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)cc1 9245879 RSGDCXYDRJGYFR-UHFFFAOYSA-N 467.547 3.661 0 40 JHAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1 9260496 YBFKNMANCYTIAB-ZHACJKMWSA-N 471.970 3.538 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9264085 VIQCLEKPSBBULU-HNNXBMFYSA-N 458.613 3.980 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(c3ccccc3OC)S(=O)(=O)c3ccccc3)cc2c1 9431093 HYXKCNFZWKECKW-UHFFFAOYSA-N 450.516 3.941 0 40 JHAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCc1ccc(Br)cc1F)C2=O 9634465 LSUQVXDQUUBRRV-YUNKPMOVSA-N 455.324 3.768 0 40 JHAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)cc1 9763570 DWKNYOBEJPNLQQ-JOCHJYFZSA-N 488.569 3.761 0 40 JHAB CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3I)cc2)nn1 9787114 NNUQNRIBOHMOIG-UHFFFAOYSA-N 493.326 3.794 0 40 JHAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849299 QHXSOBLKKLIPFQ-UHFFFAOYSA-N 495.946 3.509 0 40 JHAB CC(C)c1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849879 SIBYNPJSVXIPLE-UHFFFAOYSA-N 491.983 3.715 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(Cc4cccs4)c3C)cc2C1=O 9960758 ILFNAQJJMZHUFF-UHFFFAOYSA-N 494.569 3.887 0 40 JHAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCCCCC1 10111129 LKBVWUMCMHXTJB-UHFFFAOYSA-N 464.031 3.918 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)sc2c1 10220665 KPZNKPCVSYLHKV-UHFFFAOYSA-N 484.559 3.921 0 40 JHAB O=C(Nc1nc(-c2ccccn2)cs1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 10337521 UJLJQDXYJGTXEK-UHFFFAOYSA-N 462.984 3.898 0 40 JHAB O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1I 10509545 MRFZTFUGWCPZDU-UHFFFAOYSA-N 463.250 3.696 0 40 JHAB COc1cc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)ccc1OC(C)C 10543754 YZRASNCCUCQULU-UHFFFAOYSA-N 476.595 3.596 0 40 JHAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693274 JHGLBFJJGNVSDY-UHFFFAOYSA-N 471.406 3.860 0 40 JHAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1cccc(Cl)c1 11223287 HLATWBPVORDRQO-GFCCVEGCSA-N 452.868 3.890 0 40 JHAB Cc1ccc(-n2nc(C)cc2OS(=O)(=O)c2ccc(I)cc2)cc1 11691535 YTXISRPUUFNQMZ-UHFFFAOYSA-N 454.289 3.861 0 40 JHAB O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12324361 PFPCUUWSTJEBDA-UHFFFAOYSA-N 499.537 3.993 0 40 JHAB COCCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1ccccc1 12352796 AVOGPMCCINFTAH-QHCPKHFHSA-N 482.606 3.968 0 40 JHAB COc1cc(NC(=O)CNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)cc(OC)c1OC 12409711 JJNQSRCRNKVIIA-UHFFFAOYSA-N 472.929 3.554 0 40 JHAB CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4cccc5ccccc45)CC3)nc12 12494545 XZKGBTXLQZSLBH-UHFFFAOYSA-N 451.573 3.815 0 40 JHAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12684396 FNWDCNMJRRRUER-INIZCTEOSA-N 498.634 3.579 0 40 JHAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1 12784570 AUSXAXVSVNOHCB-UHFFFAOYSA-N 456.542 3.851 0 40 JHAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)CC1 12885307 ZGZPEOOEWREPST-UHFFFAOYSA-N 483.663 3.509 0 40 JHAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(C(=O)c3ccc(Cl)cc3)CC1)C2=O 12927189 FWZQDNLKMSFJAK-UHFFFAOYSA-N 475.033 3.972 0 40 JHAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C)cc1 13112946 RRQWGISRGWWMQJ-QGOAFFKASA-N 478.618 3.615 0 40 JHAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 13164420 OFVQOLJGSAPAIU-UHFFFAOYSA-N 498.630 3.659 0 40 JHAB CCC[C@@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499620 SRUPLDLYQAPTCL-QHCPKHFHSA-N 464.570 3.914 0 40 JHAB CCc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501566 URFKHZWRNPIZLD-UHFFFAOYSA-N 464.591 3.816 0 40 JHAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 13506331 PYLHLYPGVYMGQQ-JOCHJYFZSA-N 456.612 3.548 0 40 JHAB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(Br)cc3)C3=C2C(=O)OC3)cc1OC 13567583 GAFFYZUVGRJYHM-HNNXBMFYSA-N 474.307 3.806 0 40 JHAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H]3CCCc4ccccc43)c12 14121860 VGCFEVFWYCXWOL-WIYYLYMNSA-N 464.591 3.784 0 40 JHAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 15713684 REDRDPPHOQCIDF-SFQUDFHCSA-N 453.589 3.877 0 40 JHAB CCC[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4F)CC3)N2C1=O 15783414 CUDXKFFEAISVHQ-HXUWFJFHSA-N 479.581 3.666 0 40 JHAB CSc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16742478 DQBJMRKFJHUDIV-JOCHJYFZSA-N 468.550 3.922 0 40 JHAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20019520 OHKQPZFMEFIFJV-CABCVRRESA-N 469.401 3.782 0 40 JHAB CCCCOc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Cl)cc4)CC3)C2=O)cc1 20029068 HJPXCSRSCQXCKE-QHCPKHFHSA-N 455.986 3.969 0 40 JHAB O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(c2cccc(Cl)c2)CC1 20482039 NKHOOGKJMKOSDL-JOCHJYFZSA-N 490.069 3.663 0 40 JHAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1 21687700 GHYZCDPLSIBSAW-UHFFFAOYSA-N 478.549 3.561 0 40 JHAB Cc1ccc(NC(=O)Cc2nc(COC(=O)CNC(=O)c3cccc(OC(F)F)c3)cs2)cc1 22141679 FUMYTMVSIKMAEM-UHFFFAOYSA-N 489.500 3.707 0 40 JHAB COc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1OC 22766816 PFNHNWNQEBXXRH-OAQYLSRUSA-N 465.575 3.620 0 40 JHAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854063 VRQLITAGERCEJX-MRXNPFEDSA-N 479.400 3.750 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)cc1OC 22907926 AKFIVKQXPYOPDO-FQEVSTJZSA-N 458.605 3.843 0 40 JHAB Cc1c(Cl)cccc1N1C(=O)C[C@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O 23043176 KNTXVQQJEJUBNH-INIZCTEOSA-N 476.967 3.650 0 40 JHAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1 23684747 RTWNPHXOJHHVOU-UHFFFAOYSA-N 465.985 3.780 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc4ccccc4c3)C1=O)O[C@H](C)C2 23956320 DIYRZNMIVWCNGW-JYRCXFKTSA-N 487.556 3.645 0 40 JHAB CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24193221 FLSLPEPVWVPTNO-XMMPIXPASA-N 480.536 3.988 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1cc(C)n(-c2ccnn2C(C)C)c1C 25587834 YDIOZJMGDFMBJQ-ZHACJKMWSA-N 488.592 3.796 0 40 JHAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccs3)c2=O)=N1 28627749 MWBDTNUQQROTKV-GFCAVMEOSA-N 457.580 3.935 0 40 JHAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C 32672036 MIFKOPVIMPQNSB-OAHLLOKOSA-N 450.973 3.793 0 40 JHAB COc1ccc(-c2nc(COC(=O)[C@H]3CN(C(C)=O)c4ccccc4O3)cs2)cc1OC 32727457 LUSNEGYNJUSHLL-OAQYLSRUSA-N 454.504 3.685 0 40 JHAB COc1ccc2c(C)c(CCC(=O)NCCc3cc(Cl)c4c(c3)OCCO4)c(=O)oc2c1 32854777 ZFPCQTQXZNKCRC-UHFFFAOYSA-N 457.910 3.826 0 40 JHAB COc1ccc([C@H](C)NC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1F 32863140 QRPOZTZWYBGHQU-SFHVURJKSA-N 463.575 3.537 0 40 JHAB Cc1ccc(C(=O)N[C@H](C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)C(C)C)cc1 34720709 YGLUUSNSIAYGKT-BIRYMOPTSA-N 471.604 3.664 0 40 JHAB COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1 36370345 BRNRVIBSNAYTLG-NLWGTHIKSA-N 472.847 3.738 0 40 JHAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2F)CC1 57058804 OHKIBHQOEPEBQT-OAHLLOKOSA-N 456.493 3.772 0 40 JHAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Cl)c2=O)c1 57426811 PYDSPJCPZMKWGL-UHFFFAOYSA-N 455.923 3.574 0 40 JHAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)N(C)c3cccc(Cl)c3)c2=O)ccc1F 57494650 DSFBIHASDJTNSC-UHFFFAOYSA-N 457.914 3.978 0 40 JHAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)N1CCN(c2ccc(F)cc2)CC1 58142553 QLDRLHDOYIENKO-CALCHBBNSA-N 465.616 3.801 0 40 JHAB CCOC(=O)c1sc(Nc2ccc(NC(=O)C[C@H](NCc3ccco3)C(=O)O)cc2)nc1C 65090311 MSSUGDPGXHHXKW-KRWDZBQOSA-N 472.523 3.536 0 40 JHAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O 67217962 KXEACLHDFVPCSP-UHFFFAOYSA-N 486.347 3.624 0 40 JHAB C[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1 68716435 XEPUUIYWBNZKHA-NSHDSACASA-N 476.282 3.677 0 40 JHAB Cc1nn(-c2ccccn2)c(C)c1[C@@H]1SCC(=O)Nc2c1c(O)nn2[C@@H]1CCOC(C)(C)C1 96118171 UBFIHLMZCHZMTL-QRWLVFNGSA-N 468.583 3.691 0 40 JHAB COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 108242928 WPYYYBQUHAEWAG-OAHLLOKOSA-N 457.379 3.719 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 197458794 FKOSHUPDUBBRFQ-MRXNPFEDSA-N 489.366 3.863 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222520549 QZYRRUCMXLMUBN-IBGZPJMESA-N 494.057 3.666 0 40 JHAB COCc1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 223509944 IRIHVPDBVZBDDL-UHFFFAOYSA-N 454.548 3.984 0 40 JHAB Cc1ccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 223688997 SRGNFTDXDDFAOL-UHFFFAOYSA-N 478.920 3.937 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225146806 IYUHHUVRSZNKHN-IBGZPJMESA-N 494.057 3.748 0 40 JHAB Cc1ccccc1CSCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532329 CCQPTMOBYYKFQC-SFHVURJKSA-N 450.601 3.584 0 40 JHAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CCC3)c2ccccc2O1 225860068 LTNJUVNJVUIPBT-RUZDIDTESA-N 479.536 3.672 0 40 JHAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 226002336 KMQXMWCTVJLUSS-UHFFFAOYSA-N 488.993 3.865 0 40 JHAB FC(F)(F)c1cccc(N2CCN(C3CCN(C[C@H]4COc5ccccc5O4)CC3)CC2)n1 252507501 WNICWYUEYMGGNN-IBGZPJMESA-N 462.516 3.527 0 40 JHAB Cc1ccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)s1 257265326 LYFHWHGCEHEOHM-XMMPIXPASA-N 478.058 3.524 0 40 JHAB CC(=O)c1ccc(NC(=O)CN2CC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@@H]32)cc1 257327364 XBBRIDJWAYHUHG-ADGBJGEGSA-N 450.535 3.925 0 40 JHAB C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408622214 VBOJGGJKFXVFDU-INIZCTEOSA-N 463.987 3.759 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5)C4)c3)C(=O)[C@H]2C1 408644870 TXOHUFVBVYXLTL-LEOXJPRUSA-N 458.514 3.799 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(OC)c2)cc1 408661701 HABCBDDLKMJHFQ-UHFFFAOYSA-N 456.495 3.553 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1 408661835 ONLGESGYXKRMBR-VXKWHMMOSA-N 490.512 3.505 0 40 JHAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)CC1 408675074 QPRDEEWGNGEUMM-UHFFFAOYSA-N 488.606 3.593 0 40 JHAB Cc1ccc(N(CCCC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1 408695659 SQQBISWKAOKYBB-UHFFFAOYSA-N 472.348 3.785 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 408725918 MDFUSCJKLQWDHM-UQTDQPHJSA-N 484.577 3.960 0 40 JHAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OC(C)C)c2=O)=N1 409041780 JSUGVSGJLNKXJH-JDCXBEBJSA-N 462.571 3.586 0 40 JHAB COC(=O)c1ccccc1-c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)o1 409105925 PJEGDHDIALRCOI-DEDYPNTBSA-N 459.458 3.573 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 409145598 RADYIWJABQVSNH-CQSZACIVSA-N 471.501 3.638 0 40 JHAB CCC(=O)N1CCC[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 585287803 SDWDAUMVEOHDRT-XMMPIXPASA-N 451.007 3.728 0 40 JHAB CCN(CC)CC(=O)N1CCCCCCCN(C(C)=O)c2cc(Cn3cccn3)ccc2C1 2037895079 KMJFJYMCKRDHCT-UHFFFAOYSA-N 453.631 3.919 0 40 JHAB COc1ccc(C(=O)Oc2c(I)c(OC)cc(OC)c2C(C)=O)cc1 643194 IPIZUAXATWRXGO-UHFFFAOYSA-N 456.232 3.739 0 40 JHAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 917049 OPJJGNUQNLOZOE-UHFFFAOYSA-N 496.516 3.796 0 40 JHAB COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918078 WUAJIJUFSVUXLW-UHFFFAOYSA-N 454.504 3.529 0 40 JHAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O 925651 QOBXOOQLWYQIQZ-UHFFFAOYSA-N 474.565 3.899 0 40 JHAB COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccc(OC)c(OC)c5)CC4)ncnc23)cc1 1370813 DHRIOSZJAFIQQE-UHFFFAOYSA-N 491.573 3.742 0 40 JHAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 1373380 JWSLGIUOKMMNSF-QHCPKHFHSA-N 472.593 3.821 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)o2)c1 2619320 MTPNLVNCLNVXJK-UHFFFAOYSA-N 462.597 3.697 0 40 JHAB O=C(COc1ccc(Cl)cc1Cl)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 3009335 PRFXVSBOBVEKFW-UHFFFAOYSA-N 470.309 3.764 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)nc(C)n1 3182121 ZCQSZIBPSMKVBD-UHFFFAOYSA-N 461.341 3.909 0 40 JHAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3259662 YRUGMXGFVBIKLX-UHFFFAOYSA-N 469.526 3.967 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N1c3ccccc3Sc3ccccc31)C2=O 3366952 QHPLBGRABDQQDT-CPJLOUKISA-N 479.558 3.860 0 40 JHAB CC[C@H](C)N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1cccc(OC)c1 4355501 LEVHQIFTKUIVEY-BVZFJXPGSA-N 475.549 3.718 0 40 JHAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 6551571 DCFLKOQTJRBBNT-VWLOTQADSA-N 488.592 3.858 0 40 JHAB CCOc1cc(C(=O)NCc2ccc(Cl)cc2Cl)ccc1OCC(=O)N1CCOCC1 8706056 DMQYBSUNPBIPHN-UHFFFAOYSA-N 467.349 3.560 0 40 JHAB Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)n3nc(C)c(I)c3C)c2n1 8782479 ADGDSVJNDYRCOE-UHFFFAOYSA-N 477.228 3.825 0 40 JHAB C[C@@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)Nc1ccc2c(c1)CCC2 8848415 ZVLAILCAQGXEIB-OARFNQQBSA-N 469.582 3.572 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)N3CCc4ccccc43)cs2)c1 8850066 JOBXEVXNJWCPTD-UHFFFAOYSA-N 466.588 3.964 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)OC)n2-c2ccccc2)c1 8893313 BRQZXXNHVREYCE-INIZCTEOSA-N 474.608 3.618 0 40 JHAB CCCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC)cc1CC 9222815 NJQHGJAYKBGFHF-UHFFFAOYSA-N 466.625 3.935 0 40 JHAB CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2nn3cc(-c4ccc(Cl)cc4)nc3s2)c1 9224051 BBAWEFYLXLNICL-UHFFFAOYSA-N 479.946 3.753 0 40 JHAB Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2ccc(Br)cc2)n(C)c1=O 9289180 OBTFUEMHMJBUAX-UHFFFAOYSA-N 475.730 3.690 0 40 JHAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(C(F)(F)F)cc1 9390759 YXUVWYPGAFDGHL-UHFFFAOYSA-N 494.495 3.880 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)Cc1ccc(OCc2c(C)noc2C)cc1 9509132 WGMSEMRTQDVSBU-UHFFFAOYSA-N 468.506 3.961 0 40 JHAB COc1ccc(C(=O)OC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9512552 WNLRKLIIROIXJL-UHFFFAOYSA-N 467.543 3.663 0 40 JHAB Cc1nc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1 9625941 KMUUIAQJPFTQKM-UHFFFAOYSA-N 457.347 3.897 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2)cc1Cl 9625987 VZNHDZZSEBFOIV-UHFFFAOYSA-N 473.982 3.641 0 40 JHAB COc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 9630706 XRYODAKFFAGJOL-UHFFFAOYSA-N 468.531 3.761 0 40 JHAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 9646445 GZKNWKLFXWAJSS-UHFFFAOYSA-N 455.485 3.654 0 40 JHAB CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9647100 JUTNUHLFTDXFTE-INIZCTEOSA-N 476.624 3.621 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2OC)ccc1N1CCOCC1 9665694 UCXMEFOCBVQYLZ-UHFFFAOYSA-N 497.573 3.594 0 40 JHAB O=C1CCSc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2N1 9730474 AANCZPMZFHGFCD-UHFFFAOYSA-N 459.593 3.938 0 40 JHAB Cc1ccc(CN2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1 9799023 DSSHYEINPBKGIU-YKSBVNFPSA-N 464.591 3.935 0 40 JHAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N3CCC(C(=O)OCC)CC3)c2c1C 9963610 HKKCSJKFAHSBMK-UHFFFAOYSA-N 474.627 3.942 0 40 JHAB COc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1 10219441 BBOVJSDYPNWRIL-UHFFFAOYSA-N 482.027 3.717 0 40 JHAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 10273688 KVNRISNKSTUSCR-DEOSSOPVSA-N 466.946 3.810 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CSc2ncnc3c2nnn3-c2cccc(Cl)c2)c1 11758636 PWIZNJXFVNVROZ-UHFFFAOYSA-N 453.915 3.553 0 40 JHAB COc1ccc([C@H](NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)c2nccn2C)cc1 12547224 YRCXRCPYONGJJX-NRFANRHFSA-N 450.539 3.973 0 40 JHAB COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)CC1 12643336 BIMXMRQMULCOBI-UHFFFAOYSA-N 483.619 3.548 0 40 JHAB COc1ccc(C(=O)C2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)CC2)cc1 12742197 VHDPUWFHMANKOT-NRFANRHFSA-N 452.526 3.808 0 40 JHAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@@H]1c1ccc(Cl)cc1 12948436 KNPRBCZYFAHZLU-OAQYLSRUSA-N 453.930 3.793 0 40 JHAB Cc1c(NC(=O)c2cccc(NC(=O)c3cccnc3N3CCCC3)c2)c(=O)n(-c2ccccc2)n1C 12978836 LQINLQRPJOJFDL-UHFFFAOYSA-N 496.571 3.984 0 40 JHAB COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)cc1OC 13009314 BPQMOVIKDRTBKA-UHFFFAOYSA-N 482.602 3.805 0 40 JHAB COc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 13068958 AXMCHSMPJHMDKA-HUUCEWRRSA-N 463.625 3.949 0 40 JHAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13495545 LHHPGJDXZWUQNR-ICSRJNTNSA-N 482.585 3.521 0 40 JHAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)CC)cc2)o1 13496134 FKHNVVHLRPSWMV-UHFFFAOYSA-N 462.553 3.628 0 40 JHAB COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1nc(C)cs1 13505649 KJUITPBPHXPZKZ-UHFFFAOYSA-N 458.584 3.579 0 40 JHAB CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)n1 13522976 WOXUHCBSLXQKOG-GOSISDBHSA-N 453.564 3.956 0 40 JHAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N1CCC[C@H]1c1ccc2c(c1)OCCO2 16260271 QVVULHBLEJMUKG-SFHVURJKSA-N 465.575 3.862 0 40 JHAB Cc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1 16844262 YQTLIBIFVYMDQH-UHFFFAOYSA-N 459.568 3.959 0 40 JHAB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCCO4)n3c2nc2ccccc23)cc1 19962233 JXOVRXWGSFEQGM-QHCPKHFHSA-N 498.539 3.975 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)cc1OC 20016511 BWDGCKGCKARZEL-UHFFFAOYSA-N 490.475 3.901 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1OC 20461932 GJHGHHLZBKGAHS-VWLOTQADSA-N 468.575 3.684 0 40 JHAB Cc1cc(O)c([C@@H](c2ccncc2)N2CCN(c3ccc(F)cc3)CC2)c(=O)n1Cc1cccnc1 22698135 OKRUBNGCDHIDPR-HHHXNRCGSA-N 485.563 3.751 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCO[C@H](C)c3ccccc3)CC2)c(C)c1 23198201 XYVKLZHXXUXATK-OAQYLSRUSA-N 458.624 3.988 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1 24611353 LJBJIMBFDNXQDO-UHFFFAOYSA-N 451.386 3.938 0 40 JHAB COc1ccc([C@H](NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)c2ccccc2)cc1 24734228 VTDGAAJEHUGOLB-KDYSTLNUSA-N 488.540 3.506 0 40 JHAB COc1cc(OC)c(N2C[C@H](C(=O)NCc3cccc(NC(=O)C(C)C)c3)CC2=O)cc1Cl 25746487 ZDDWPEOOMCUJPT-MRXNPFEDSA-N 473.957 3.621 0 40 JHAB Cc1ccc(C(=O)N[C@H](N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 26841654 CYHKENGJIPADSJ-YYFZDKIDSA-N 454.785 3.702 0 40 JHAB biogenic COc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1OCC(C)C 31809213 GHRYVXSTBMEGFL-HXUWFJFHSA-N 479.566 3.665 0 40 JHAB COc1ccc(-c2noc(-c3ccc(OCC(=O)N4CCN(CC(C)C)CC4)cc3)n2)cc1 32579149 NMEBUAJNVHLRGS-UHFFFAOYSA-N 450.539 3.591 0 40 JHAB Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(Cl)cc1 33386025 COENODNATFISFP-UHFFFAOYSA-N 494.802 3.892 0 40 JHAB CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)c1 36589959 WEOLFPXAIWCHDD-JOCHJYFZSA-N 450.516 3.522 0 40 JHAB O=C(Nc1cccc(CNC(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)c1)c1cccnc1 40087210 FBDFPNZYTQYNIV-GOSISDBHSA-N 493.361 3.766 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 41024861 ZLEHVMJJLWACER-KRWDZBQOSA-N 475.954 3.589 0 40 JHAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 44872567 MCGDYUDDEORSSY-QFIPXVFZSA-N 464.031 3.797 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)cc1Cl 67205477 RUYMIMHJGNVNCS-UHFFFAOYSA-N 485.949 3.582 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cc(C)ccc5C)CC4)ccn3n2)cc1 67262511 DTIVMVQRIPFYGX-UHFFFAOYSA-N 499.615 3.917 0 40 JHAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)O[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1 70019494 LPEDUODMXJYSNS-SFHVURJKSA-N 468.513 3.920 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)nc1C 71850888 LUGLVZTUJRVRFV-SFHVURJKSA-N 473.570 3.949 0 40 JHAB C[C@@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 96306434 GEKAMOPOHUUNNE-CQSZACIVSA-N 498.356 3.634 0 40 JHAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@@H]3C2=O)cc1 101180132 NRTFNFICVDMJJL-SDHOMARFSA-N 490.512 3.772 0 40 JHAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)Oc3ccccc32)cc1 113938872 SGIMQHQXYHZNLN-GAJHUEQPSA-N 454.523 3.968 0 40 JHAB 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 222494093 VBUGPBVEQPTLFX-JGYUAMPESA-N 469.379 4.000 0 40 JHAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222727959 OHZIEGJGECVVHO-SCLBCKFNSA-N 470.950 3.672 0 40 JHAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222795915 MBQMIGHBVPEBMU-SFHVURJKSA-N 494.057 3.746 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c1 222826247 HARHAWKIMLOFJO-UHFFFAOYSA-N 452.960 3.565 0 40 JHAB COc1ccccc1N(CCCC(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223727228 VPOWTSAOYIHLJZ-UHFFFAOYSA-N 462.612 3.734 0 40 JHAB COc1cccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224018190 ZBAABIBXFOVDKE-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224205127 GHFRNKFARAPHAT-OAHLLOKOSA-N 489.396 3.870 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3C)S(C)(=O)=O)cc2)cc1 224644123 DLRMOFSAETVWFR-UHFFFAOYSA-N 468.575 3.779 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224680896 KFLFPNAJBBWTHB-MHZLTWQESA-N 497.705 3.963 0 40 JHAB Cc1cc(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)ccc1Br 224788823 GQGHROYRFVRQHP-UHFFFAOYSA-N 487.391 3.638 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1OC 225312526 KHGIJZWURSOKAT-KQWNVCNZSA-N 486.528 3.878 0 40 JHAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)c2ccccc2O1 225888921 PFBXBKDPAYWBGE-RUZDIDTESA-N 452.514 3.656 0 40 JHAB COc1ccc([C@@H]([C@@H]2C(=O)Oc3ccccc3C2=O)[C@H]2C(=O)Oc3ccccc3C2=O)cc1OC 248136543 NXZDJBZFMOLPMB-WBDAEOGXSA-N 472.449 3.624 0 40 JHAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 248267998 YQDIDOVHOJBEOF-BPUGDSSMSA-N 476.964 3.583 0 40 JHAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OCc4cccc(F)c4)c3)CCN2C)c1 257225509 FGNOXVWXXIHMEL-VWLOTQADSA-N 461.537 3.893 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3)C2)cc1C 408556719 JHZGOADZYFIBCR-GOSISDBHSA-N 450.988 3.764 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)cc1 408650278 ARIDNWCALOYETM-KEJAMHIRSA-N 472.541 3.909 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1 408651412 CIROXJAORLAWFK-YMWNQBDRSA-N 472.541 3.797 0 40 JHAB CCc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 408666753 RPLROTUJBIFSLY-HSZRJFAPSA-N 456.498 3.638 0 40 JHAB 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(c2ccccc2Cl)C1 408670564 SPLSXGGYRGOHLX-IKTUDFLQSA-N 476.916 3.610 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)cc1 409350608 SAIQNODALPKECP-UHFFFAOYSA-N 454.552 3.918 0 40 JHAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCn4ccnc4C)c3)C2)cc1 585274127 WMHWLBJKHVZSOT-MHZLTWQESA-N 465.594 3.611 0 40 JHAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC(O)CC3)ccc21 643574305 OVAAJQBPSMZNRX-UHFFFAOYSA-N 478.637 3.998 0 40 JHAB O=C(NCc1ccc(F)cc1F)[C@H]1C[C@]2(CO1)CN(Cc1cccc(C(F)(F)F)c1)CCO2 2056226331 PKXULUXWNXRQDC-IFMALSPDSA-N 470.438 3.660 0 40 JHAB COc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)c1 687489 JZDXUBSDLXCILB-CYBMUJFWSA-N 459.959 3.699 0 40 JHAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@H]1CCCO1 891481 MXZDLGROFUDUKZ-JOCHJYFZSA-N 493.629 3.706 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 914629 NQAKWUGKUMAHJS-NRFANRHFSA-N 468.575 3.717 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccccc1 2121168 QEWZZNUDRLNMNW-LMTOTAIGSA-N 497.620 3.891 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2186283 HLIYIOKWJFSVLC-DLBLZJNESA-N 476.598 3.930 0 40 JHAB O=S(=O)(c1ccc(NC(=S)NN(c2ccccc2)c2ccccc2)cc1)N1CCOCC1 2646960 RZJKOACNLUTWKF-UHFFFAOYSA-N 468.604 3.747 0 40 JHAB O=C(COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2 2648076 STZNERXHVMULJN-ZWKOTPCHSA-N 486.471 3.886 0 40 JHAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1F 2728577 XSTKXRCBTUFCTB-FQEVSTJZSA-N 480.496 3.641 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)COc4ccccc4C)c3)nn12 4125378 OYWRUBNMOSWHAC-UHFFFAOYSA-N 466.592 3.924 0 40 JHAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC 6552069 SOOQHGBCEQELKG-VWLOTQADSA-N 499.608 3.846 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 8443822 SNUWOLUJFYGWII-NLZIUFDSSA-N 492.597 3.594 0 40 JHAB Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 8607388 IYAGVXJYDVTIDZ-UHFFFAOYSA-N 460.515 3.946 0 40 JHAB CCCNC(=O)[C@H]1CN(Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)c2ccccc2O1 8708392 RRVBJAGEOXYUKM-HXUWFJFHSA-N 459.506 3.994 0 40 JHAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nnc1N1CCOCC1 8719358 XMUFCIUEXGJPLD-OAHLLOKOSA-N 458.975 3.580 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 8726268 JFQBYFNBENZOSQ-UHFFFAOYSA-N 496.585 3.710 0 40 JHAB Nc1nc(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)nc(Nc2ccc(F)cc2)n1 8745387 IVZXHXAXKAQZHF-AREMUKBSSA-N 483.507 3.527 0 40 JHAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1Cl 9011515 MKFLLIKFCVOYPU-UHFFFAOYSA-N 452.850 3.833 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)c1C 9191193 OSVYCFXSLPREIX-MRXNPFEDSA-N 470.576 3.552 0 40 JHAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccc2c(c1)OCCO2 9255253 KALIDKBPFPIYEC-SFHVURJKSA-N 484.618 3.615 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 9288697 YNLMSCCJFVHUEX-QGZVFWFLSA-N 461.559 3.628 0 40 JHAB CCCCn1nnnc1CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1 9367511 PTELVIUBJNBNMX-UHFFFAOYSA-N 474.568 3.716 0 40 JHAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)OCc1ccccc1 9411142 QUPGTQRPCAVOJB-QZTJIDSGSA-N 484.521 3.524 0 40 JHAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9413685 MPYNPVPTHZQAIB-LEWJYISDSA-N 476.920 3.774 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)cc1 9515216 COXMQEZSENBILX-INIZCTEOSA-N 450.988 3.742 0 40 JHAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9782722 LFRNOBFEQGENNA-UHFFFAOYSA-N 483.493 3.501 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4cccs4)n3C3CC3)ccc21 9816981 AZWBDPUBMYILHU-UHFFFAOYSA-N 460.606 3.639 0 40 JHAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1 9863905 ODMUGUTVERZJEC-UHFFFAOYSA-N 466.562 3.526 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)c1 9954238 TUCFJBSKFPRXDS-HXUWFJFHSA-N 481.578 3.540 0 40 JHAB C[C@H]1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 10021008 MWRSMLBFQACIGB-LBPRGKRZSA-N 455.001 3.818 0 40 JHAB CC[C@@]1(C)NC(=O)N(CC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1=O 10109389 QPTVQOFLUMUBPI-BXKMTCNYSA-N 452.942 3.790 0 40 JHAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)nc12 10220655 NPGPLJHGNSYZKZ-UHFFFAOYSA-N 457.533 3.971 0 40 JHAB C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 11417707 KIBDUNWJNZAQJJ-LBPRGKRZSA-N 464.747 3.986 0 40 JHAB C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)N1CC(=O)Nc2ccccc21 11427912 CRSYPZKMGLASBU-KURKYZTESA-N 494.621 3.868 0 40 JHAB COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(Br)cc2)cc1 11859470 VXYPYRHWPZGNPC-NRFANRHFSA-N 498.381 3.902 0 40 JHAB CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 11867380 ZRLDHPXOAYMWCZ-FQEVSTJZSA-N 469.559 3.951 0 40 JHAB Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc1 12481608 ZQGOGQCNXNBPIX-HOFKKMOUSA-N 489.620 3.938 0 40 JHAB CCOc1ccc(-n2c(-c3cccc(OC)c3)nn(CN(C)CC(=O)NC(C)C)c2=S)cc1 12554643 ZNMPZEQDLZJPRT-UHFFFAOYSA-N 469.611 3.891 0 40 JHAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cc1 12594046 MKMJALDSCUFKSU-UHFFFAOYSA-N 492.536 3.802 0 40 JHAB CCCCn1nc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)c2ccccc2c1=O 12694738 PTMGTBKNGCODIX-UHFFFAOYSA-N 471.355 3.636 0 40 JHAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)C(=O)[C@H]2C)cc1 12731312 DQYHYCUYHSFBBS-CTNGQTDRSA-N 468.623 3.803 0 40 JHAB CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 12756352 ILVLLMSZOGLXEY-NRFANRHFSA-N 460.621 3.887 0 40 JHAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)C12CC3CC(CC(C3)C1)C2 12787866 FLXFSLUGLRKJLL-ZHHULCEESA-N 453.988 3.921 0 40 JHAB CC(C)COc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1 12900598 MYHCHNSFGUOOKU-UHFFFAOYSA-N 480.634 3.856 0 40 JHAB COc1ccc(Br)cc1-c1nc(CN2CCN(C(=O)c3ccccn3)CC2)cs1 13018944 WYDRULZROFAOJW-UHFFFAOYSA-N 473.396 3.934 0 40 JHAB COc1cccc(C(=O)N2CCC[C@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)c1 13083984 YSJIVPSCPAFHCS-INIZCTEOSA-N 453.495 3.791 0 40 JHAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 13118131 ASARTHJWALUFEL-AREMUKBSSA-N 463.509 3.803 0 40 JHAB Cc1cc(=O)oc2cc(OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(Cl)cc12 13149733 OIKVNCCRENWLQD-UHFFFAOYSA-N 453.882 3.570 0 40 JHAB O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1nccs1)NCCc1ccccc1 13501583 QXRQSHZWMLSVOO-UHFFFAOYSA-N 485.009 3.903 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N(Cc1ccccc1)Cc1ccccc1 13581034 AIVQIXZDVBLHDX-UHFFFAOYSA-N 456.539 3.684 0 40 JHAB Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14108489 SOPBDJJVNBKEQG-UHFFFAOYSA-N 489.594 3.870 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c1 14244539 LNSCHUSTJIRVRG-JOCHJYFZSA-N 471.579 3.628 0 40 JHAB NC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)C32SCCS2)CC1 14250152 NFYYHBIXBVAGOM-DLZDZTESSA-N 480.099 3.623 0 40 JHAB COc1ccc(N(CC(=O)N2CCC(c3ccccc3)=N2)S(=O)(=O)c2ccc(C)cc2)cc1 14311962 ROWROMAAUDVKFA-UHFFFAOYSA-N 463.559 3.836 0 40 JHAB C[C@H]1C[C@@H](C)CN(c2nnc(S[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)n2Cc2ccco2)C1 14596199 CRSYPZKMGLASBU-KSZLIROESA-N 494.621 3.868 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@](CC)(c2ccc(F)cc2)C1=O 15545212 IISGIKRBTCUXHD-HSZRJFAPSA-N 485.541 3.533 0 40 JHAB Cc1ccc(-c2nnc(S)n2CC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1 18216046 FRKRLDYJJXUMHC-UHFFFAOYSA-N 470.908 3.838 0 40 JHAB COCCNC(=O)c1c(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)sc2c1CCCC2 18217824 ABFWZXZTIUDOHI-UHFFFAOYSA-N 498.523 3.746 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 20460068 AWUOTCXXASQTKT-LBPRGKRZSA-N 461.367 3.654 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc(OC(F)(F)F)cc4)no3)N(C)C2)cc1 20464150 BSCBJBZOLFJSMX-YJBOKZPZSA-N 482.484 3.667 0 40 JHAB biogenic,in-vitro O=C(CCc1cn(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc12)N1CCOCC1 20663785 QTXHFFGRKGYZQZ-UHFFFAOYSA-N 467.013 3.866 0 40 JHAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233600 SXGASQNQJSVXAO-UHFFFAOYSA-N 458.511 3.818 0 40 JHAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 22522812 SALWHACUTWIXFI-UHFFFAOYSA-N 456.520 3.694 0 40 JHAB Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc12 22997335 BJZMEFXKDAKMFZ-HXUWFJFHSA-N 453.564 3.500 0 40 JHAB COc1ccc(CN2CCN(C(=O)CCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1F 23081048 ZKKOCSKXRBZGOI-UHFFFAOYSA-N 458.921 3.815 0 40 JHAB CCc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)c1 23125872 OYJASOQGJMJBOF-UHFFFAOYSA-N 460.490 3.784 0 40 JHAB COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CCN(Cc4cccc5ccccc45)CC3)C2=O)cc1 23475371 WIPSSVOBQMFIGI-GDLZYMKVSA-N 486.616 3.867 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(OC)c1OC 23571494 VOFAMKDSXFSYNG-UHFFFAOYSA-N 465.550 3.811 0 40 JHAB Cc1ccc(-n2c(S[C@H](C)c3nc(N)nc(N(C)C)n3)nc3ccccc3c2=O)cc1F 25835497 ZUFCDNQRFIRBRY-CYBMUJFWSA-N 451.531 3.520 0 40 JHAB Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(S(=O)(=O)N(C)c2ccccc2)c1 26780081 HKMSILIMMOKKNF-UHFFFAOYSA-N 490.585 3.870 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)CN2CCN([C@@H](C)c3nc4ccccc4s3)CC2)c1 26893202 CSANXEKXHNVRIG-ROUUACIJSA-N 468.623 3.870 0 40 JHAB COc1ccc([C@H](O)c2cc3c(cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)OCCO3)cc1 35655354 PSBUFDMUINOJKP-DEOSSOPVSA-N 481.501 3.826 0 40 JHAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=CN1[C@H]2C(=O)C(C)(C)C 35828496 KRFDNMSIZGUOFU-CIAFKFPVSA-N 458.514 3.604 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cc(OC)cc(OC)c5)n4ccn3n2)cc1 38487006 ZYHRBUYRKLSSNS-UHFFFAOYSA-N 490.545 3.801 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)N(C(=O)c3cccs3)CC4)CC2=O)c1 38677987 ATTAUUVYBCFZEP-KRWDZBQOSA-N 461.543 3.951 0 40 JHAB O=C(c1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1 41085788 KKRAQMHXLGMEBS-UHFFFAOYSA-N 483.956 3.569 0 40 JHAB Cc1ccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)c2C)cc1 41089645 LUXBRZLEZFEUFR-UHFFFAOYSA-N 461.474 3.587 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 44902239 DBQITEMWMNQDSQ-SFHVURJKSA-N 482.558 3.539 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1N1CCCC1=O 44950203 HEOUUDVYFWKBBS-UHFFFAOYSA-N 471.579 3.639 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)NCCCN2CCCCCC2=O)[C@H]1c1ccccc1OC 45819071 CXQITALUYCHKRJ-PXDATVDWSA-N 457.615 3.684 0 40 JHAB CCN(C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1)[C@H]1CCc2ccccc21 57992473 MDBIOTKSDZZLSG-SFHVURJKSA-N 451.386 3.849 0 40 JHAB CC(=O)c1ccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C(C)C)cc4)c(N)n3)CC2)cc1 71771682 CSCGKDJQRMJXFW-UHFFFAOYSA-N 479.606 3.544 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC(C2CCN([C@@H]3CC(=O)N(c4ccccc4)C3=O)CC2)CC1 100226914 JGGWLTMDYSGDKK-XMMPIXPASA-N 463.553 3.722 0 40 JHAB CC(C)(C)N1C(=O)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 104150686 YQDIDOVHOJBEOF-HJJDGDTKSA-N 476.964 3.583 0 40 JHAB Cc1ccc(C(=O)O)cc1Nc1cnn([C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)[C@H]3C(=O)O)c(=O)c1Cl 217487606 ZHZTVDTULIWDTL-JJCHLNBXSA-N 457.914 3.883 0 40 JHAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 222646457 FPMKFEBAWSKVTE-SFHVURJKSA-N 454.548 3.777 0 40 JHAB Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222687124 WDYZRCGQXWLWCO-SFHVURJKSA-N 494.057 3.746 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)cc1 222813382 FPKXJHSXADIRCC-SFHVURJKSA-N 494.057 3.601 0 40 JHAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223156786 HEGJZKUCRIBNKM-PKTZIBPZSA-N 452.555 3.785 0 40 JHAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 223211429 OUOHHLVQWDYWNU-UHFFFAOYSA-N 460.886 3.590 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccccc2OC)cc1 224332664 VKVHBAGKIHQALD-UHFFFAOYSA-N 478.636 3.691 0 40 JHAB C[C@@H](CNC(=O)CCCN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1 224727393 CVCXZASJQOYZPF-INIZCTEOSA-N 453.402 3.915 0 40 JHAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 225182974 RPJXPMLPGZYLEZ-QFIPXVFZSA-N 462.612 3.733 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225622244 ZUQBUHYGYJKBLI-XMSQKQJNSA-N 494.057 3.828 0 40 JHAB COc1cccc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3cccc(-n4cnnc4)c3)CC2)c1 257294971 QWMDUUMRRTVNRU-VWLOTQADSA-N 473.577 3.823 0 40 JHAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccc(Cl)cc1 257338877 YZGMBXSPHSPBEG-UHFFFAOYSA-N 472.998 3.880 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(Cl)cc2)C1 260740252 MMYUSFDSDNDDRY-ZBFHGGJFSA-N 454.951 3.766 0 40 JHAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@H]1CCCO1)Nc1ccccc1 260851043 CQOIJDNPDWMBFS-FOVJLYNBSA-N 461.591 3.673 0 40 JHAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408648146 JQZKKRSFRGIGIS-FHQLIMNDSA-N 466.921 3.620 0 40 JHAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 408651368 DHGTZWFHQNELCB-HNNXBMFYSA-N 475.339 3.555 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O 408657916 PYXRZGSOLOIRDX-OAHLLOKOSA-N 475.339 3.609 0 40 JHAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1Cl 408663472 PTPWKNZGBCYRDZ-LATRNWQMSA-N 452.894 3.671 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 408704286 ZWRYBYGASHRPRH-UHFFFAOYSA-N 455.580 3.658 0 40 JHAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1 409193608 HSNVGLWIMPWBSZ-UHFFFAOYSA-N 459.337 3.540 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1O 409246798 DQHRKMKISNNXMV-RQZCQDPDSA-N 488.338 3.647 0 40 JHAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3cccc(CN4CCC[C@@H]4C(N)=O)c3)nc(O)c2c1C 517485997 VCLQAMWHSABJKX-MAUKXSAKSA-N 499.662 3.724 0 40 JHAB O[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585274870 PYVNYLJMNPSWJT-RUZDIDTESA-N 471.985 3.648 0 40 JHAB CCN(CC)CC(=O)N1Cc2ccccc2N(C(C)=O)CC[C@@H]2CC[C@H](C1)N2Cc1ccccn1 643567637 NDBQAWXOLRIIQQ-IZZNHLLZSA-N 477.653 3.542 0 40 JHAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCC[C@H]3CO)cc2Cc2cccc(c2)C1 643580678 ZVEZUPBZSNTPHB-SANMLTNESA-N 466.622 3.741 0 40 JHAB CCOC(=O)c1sc2[nH]c(CSc3nc4ccccc4c(=O)n3C3CC3)nc(=O)c2c1C 1775969116 YFFLNYVBXJRGOA-UHFFFAOYSA-N 468.560 3.807 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 880063 VIWAVKLYDZRNFH-NRFANRHFSA-N 453.564 3.923 0 40 JHAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2)cc1OC 919916 NBLGKIWGOWTTSO-STQMWFEESA-N 471.501 3.908 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n2CC)cc1 920651 BMWJOYPMJFFIIC-HDICACEKSA-N 493.699 3.877 0 40 JHAB COc1ccc(-c2cc(-c3nnc(CSc4n[nH]c(N)n4)o3)c3ccccc3n2)cc1OC 2657715 IDOLGNRRJLOYPM-UHFFFAOYSA-N 461.507 3.962 0 40 JHAB CS(=O)(=O)N1CCC(c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)CC1 2731109 UOORNYOXAWCFPT-UHFFFAOYSA-N 487.438 3.972 0 40 JHAB CCOC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 3230408 OWFWEXGILMPMHA-DEOSSOPVSA-N 478.570 3.926 0 40 JHAB CCOC(=O)c1c(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(C)cc3)C2=O)sc2c1CCC2 3271584 KSNAHPSBCUPTGI-AWEZNQCLSA-N 455.536 3.518 0 40 JHAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccc(I)cc1 3361762 UCRFVPUGXOIMPL-UHFFFAOYSA-N 490.253 3.932 0 40 JHAB COc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 3437160 YGJTXDWDGDMUPN-UHFFFAOYSA-N 475.526 3.532 0 40 JHAB CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccccn3)cc2)cc1 3491268 YRBFMBDITTWWAG-UHFFFAOYSA-N 451.592 3.830 0 40 JHAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nn12 4125357 BPHAELSYPSJLFF-UHFFFAOYSA-N 452.565 3.859 0 40 JHAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(C5CCCC5)n4)CO[C@H]23)cc1 5434042 PYDCHCYBNKZXDK-DXBBTUNJSA-N 452.511 3.532 0 40 JHAB biogenic,in-vitro CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCc2ccccc21 8582962 NROSQGDLFNHQBX-QHCPKHFHSA-N 474.565 3.829 0 40 JHAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1cccs1)c1ccc(F)c(C(F)(F)F)c1 8601909 BOXADTSKGXEUSQ-OAHLLOKOSA-N 483.486 3.993 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2C(=O)C[C@@]2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1 8685803 OCUZWZQFBNYAHI-ZAFHEYGESA-N 495.645 3.965 0 40 JHAB aggregator O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21 9015958 RAKVKTHXXJYLDS-LWSSLDFYSA-N 495.926 3.815 0 40 JHAB Cc1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1S(=O)(=O)N1CCOCC1 9049039 IFANMIHCVSYBPI-QFIPXVFZSA-N 488.656 3.927 0 40 JHAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 9094872 GQOITZXZOYHORI-JOCHJYFZSA-N 458.967 3.555 0 40 JHAB Cc1ccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccc(Cl)cc2)cc1 9125247 IIYBIGVOTONNJG-LJQANCHMSA-N 491.038 3.634 0 40 JHAB CCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1 9127195 BSEWXMHLRIGEPE-UHFFFAOYSA-N 487.563 3.892 0 40 JHAB COc1cc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 9243661 LPOUHBQVDJYHGF-CMJOXMDJSA-N 465.506 3.532 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)ccc21 9339153 HFISPYKHUAGDNJ-UHFFFAOYSA-N 491.598 3.626 0 40 JHAB COc1ccccc1N([C@H](C)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccs1 9339333 WVHVHWTYVQQOJL-LJQANCHMSA-N 485.631 3.689 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 9356108 LGMBEKAEEHVGPX-UHFFFAOYSA-N 498.601 3.875 0 40 JHAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(CN3CCCC3)cc2)nnc1N1CCOCC1 9379163 RQYMLIBHVUYRDG-UHFFFAOYSA-N 492.649 3.739 0 40 JHAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)NC2CCCC2)cc1 9382877 ZVTLJQGIPVABAG-UHFFFAOYSA-N 495.630 3.852 0 40 JHAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N[C@@H]1CCOc2ccccc21 9500447 DCETYFZFIGLGEY-UYAOXDASSA-N 468.554 3.995 0 40 JHAB Cc1c(NC(=O)CSc2ccccc2C(=O)NCc2cccnc2)c(=O)n(-c2ccccc2)n1C 9511003 ANOMYPXCBWRFJA-UHFFFAOYSA-N 487.585 3.540 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2=O)cc1OC 9539810 MKEVVJWDYYCAMA-QGZVFWFLSA-N 469.538 3.996 0 40 JHAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 9544636 XHHMPKGPVOQXOF-UHFFFAOYSA-N 495.479 3.695 0 40 JHAB Cc1cc2oc(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2cc1C(C)C 9632680 RTVMDTFBROOUPI-UHFFFAOYSA-N 485.558 3.603 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 9637244 OEFNWHGNIPGKPE-UHFFFAOYSA-N 484.496 3.922 0 40 JHAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 9712042 OMWZROKLMMZWPB-UHFFFAOYSA-N 491.569 3.591 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9764097 ZOXODDXHFFRZIM-UHFFFAOYSA-N 484.599 3.946 0 40 JHAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@H](C)c1cc2ccccc2o1 9835733 KQMVTBVWIWYQML-MRXNPFEDSA-N 455.584 3.916 0 40 JHAB CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 10111046 VLWWWKDLWUFYQS-UHFFFAOYSA-N 450.988 3.886 0 40 JHAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186858 XZTIOWHEUWDFPZ-UHFFFAOYSA-N 472.592 3.716 0 40 JHAB C[C@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c(=O)c2S1 11726597 QRFJODFXPRZYLU-HNNXBMFYSA-N 481.599 3.830 0 40 JHAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1 12479541 IRZKAQNYLMJMEJ-JOCHJYFZSA-N 493.633 3.991 0 40 JHAB COCCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc(OC)c(OC)c(OC)c1 12498612 UYRSGUSMWHRXJO-UHFFFAOYSA-N 472.567 3.657 0 40 JHAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c1 12588336 RHBKAWCNAZPPTK-HSZRJFAPSA-N 469.557 3.531 0 40 JHAB O=C(NCCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12639317 BTYIKJHRYOZTHO-UHFFFAOYSA-N 475.920 3.513 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12660372 MIROWPOOLBEIDX-IAGOWNOFSA-N 471.019 3.851 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12660377 MIROWPOOLBEIDX-IRXDYDNUSA-N 471.019 3.851 0 40 JHAB COc1ccc2c(c1)CCc1cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)sc1-2 12688544 HCTSIDLUTMINCV-UHFFFAOYSA-N 486.590 3.808 0 40 JHAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1=O 12749567 OFZBGOSHOXBETC-WBVHZDCISA-N 463.456 3.592 0 40 JHAB CCc1cc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)sc1C 12852765 XCMVHCGPNYIDDO-UHFFFAOYSA-N 456.637 3.754 0 40 JHAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12920202 ZCOYCBSTUFHRKL-UHFFFAOYSA-N 493.354 3.995 0 40 JHAB COc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)ccc1OC(F)F 12938537 BKXVNEWUDLURRX-QXLXQBSBSA-N 485.487 3.754 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C(=O)c2ccccn2)CC1 12947812 SOMDQXDGNNKGQI-UHFFFAOYSA-N 492.601 3.692 0 40 JHAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13005036 KMRSZJHYVQNPCY-UHFFFAOYSA-N 495.395 3.650 0 40 JHAB O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 13119776 MKZTWDQFEOOCQB-UHFFFAOYSA-N 454.036 3.699 0 40 JHAB CN(C(=O)CSc1nc(Nc2ccccc2Cl)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 13127575 UDYKPYLJRQINED-CQSZACIVSA-N 477.011 3.764 0 40 JHAB Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 13564952 IKNODCWTQWXSQZ-UHFFFAOYSA-N 480.565 3.731 0 40 JHAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccc(F)c1 14182110 QXAHRGXNTCFRJC-XMMPIXPASA-N 467.566 3.610 0 40 JHAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 14228349 PIYWOKBQQIBWOL-UHFFFAOYSA-N 477.945 3.979 0 40 JHAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(Oc3ccccc3OC)cc2)c1 16303640 OOVICSMBPZPBHH-UHFFFAOYSA-N 470.547 3.973 0 40 JHAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc21 16837532 BNNVQVMQNDEWGA-UHFFFAOYSA-N 458.989 3.642 0 40 JHAB CCCc1nnc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OCC)s1 18840298 QYEJIBXUJNLUPZ-UHFFFAOYSA-N 450.520 3.938 0 40 JHAB COc1ccccc1[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 19930859 SPPZQIWKQHEHIT-CVDCTZTESA-N 452.576 3.771 0 40 JHAB COc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c(OC)c1 20039699 DUWYNSNXHLFMKM-VWLOTQADSA-N 468.575 3.684 0 40 JHAB CSc1ccc(Cl)c(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3C)CC2)c1 20342935 ARMJXWUJCMBTSU-UHFFFAOYSA-N 454.983 3.879 0 40 JHAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1 20478771 MOBQMURXJARLQV-UHFFFAOYSA-N 477.995 3.699 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)cc1 22569016 OYKIHSIHOSQBQC-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 23114528 CNRICDKRFNRCHZ-UHFFFAOYSA-N 456.589 3.708 0 40 JHAB CCCCN(C(=O)c1cc(-c2ccncc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24004887 JNXUCARSTDYSKR-UHFFFAOYSA-N 486.576 3.832 0 40 JHAB O=C1CSc2ccc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2N1 25573230 SGURMCLPQZSQJT-UHFFFAOYSA-N 456.877 3.760 0 40 JHAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCC(=O)Nc4ccc(F)c(F)c4)c23)C1 25719320 MONYVJVWSQLFKP-CQSZACIVSA-N 487.576 3.977 0 40 JHAB Cc1ccccc1NC(=O)c1nc(S(C)(=O)=O)ncc1N(Cc1ccco1)Cc1ccco1 27747624 CANGPVNCSOMXNI-UHFFFAOYSA-N 466.519 3.834 0 40 JHAB COc1ccc(/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1S(=O)(=O)N(C)C 32505591 PTKJSWXRYQAVKU-JLHYYAGUSA-N 486.590 3.659 0 40 JHAB COc1cc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc2c1OCCO2 32722018 YKIAKXGBYZPIEM-CSKARUKUSA-N 486.590 3.991 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(CNC[C@@H]3COc4ccccc4O3)o2)cc1 32740380 HHRJAEQXYIMMCK-HXUWFJFHSA-N 456.564 3.907 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCc1nc(-c2ccc(OC)c(OC)c2)no1 32768325 VTSQMYIJXUVOAD-HNNXBMFYSA-N 452.511 3.853 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1 32882877 ASAQYJSWMTWHNB-HXUWFJFHSA-N 468.623 3.932 0 40 JHAB COC(=O)c1ccc(OC[C@@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1 35362710 FXIQCOHRDJGWKT-DFBJGRDBSA-N 483.586 3.939 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c1C 36811743 JOKMOSNXFCKCDX-HXUWFJFHSA-N 485.540 3.954 0 40 JHAB Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3NC=NN32)cc1Cl 38316030 JBIQTOQITNVXCE-INIZCTEOSA-N 490.745 3.604 0 40 JHAB O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38752312 JKFLCKCWQLYSMI-UHFFFAOYSA-N 455.349 3.769 0 40 JHAB CCOc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1OC 38756354 SVJNOAGZGVGNSQ-UHFFFAOYSA-N 488.650 3.693 0 40 JHAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(CC(=O)NCc4cccs4)cc3)CC2=O)cc1 38945417 LWWKRDHAVXPTBJ-GOSISDBHSA-N 463.559 3.607 0 40 JHAB CCOc1ccc([C@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)Nc3ncnn32)cc1OC 39420439 LZSOSGFLUUKJIS-QFIPXVFZSA-N 465.510 3.630 0 40 JHAB Cc1cc(=O)c(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nn1-c1ccccc1Cl 39978489 NUCJCMZEUZWQQN-GOSISDBHSA-N 451.910 3.943 0 40 JHAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)Nc1cc(F)cc(F)c1 57427939 PFICEBOXOTUXLX-UHFFFAOYSA-N 461.877 3.843 0 40 JHAB O=C(NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)c1ccn(-c2cccc(F)c2)n1 60337435 MFTVLMVLJTZWFM-NRFANRHFSA-N 462.447 3.834 0 40 JHAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccsc2c1=O 67216345 VDJGPUQUSNFENB-UHFFFAOYSA-N 481.555 3.958 0 40 JHAB COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c(OC)c1 67219474 RNDLBUKKOBWKDB-UHFFFAOYSA-N 495.513 3.515 0 40 JHAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 89857707 IOBHDEBXDCKBAF-LOQDGXIQSA-N 491.525 3.840 0 40 JHAB CCOc1ccc(C(=O)N2CCC(NC(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1 95351128 UVUCCPJADVKFCP-UHFFFAOYSA-N 450.457 3.904 0 40 JHAB CCOc1cc([C@H](N)c2n[nH]c(-c3ccc(I)cc3)n2)ccc1OC 95534420 XXIYOLXWIWYEPD-INIZCTEOSA-N 450.280 3.532 0 40 JHAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cc(Cl)c3c(c2)OCO3)CCO1 96231190 GTVRTUDPFSMKMQ-DIFFPNOSSA-N 451.932 3.876 0 40 JHAB CC(=O)Oc1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccncc4)[C@@H]3C2=O)cc1 100566272 NTOSEPWAYNONFU-FKBYEOEOSA-N 463.877 3.711 0 40 JHAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(OC)c3n2C)cc1 100843372 CQMQDTZXHUTAEX-GHVJWSGMSA-N 461.609 3.800 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1nn(Cc3ccc(Cl)cc3Cl)cc1Br)[C@H]1CC[C@H]2O1 102650692 NHIVRFMPWXCPCV-KBUPBQIOSA-N 471.138 3.668 0 40 JHAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1cc2c3c(c1)CC(=O)N3CCC2 102804846 DCVUQYVEYURBRQ-FCZYIYOXSA-N 472.379 3.982 0 40 JHAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2)cc1 197502402 RQFFYRRPQDDQFN-NRFANRHFSA-N 487.556 3.690 0 40 JHAB CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223460040 AWNGHRJDADMXKG-RUZDIDTESA-N 450.510 3.902 0 40 JHAB CC[C@@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224036859 PYLXOUXARBPUKP-SFHVURJKSA-N 469.003 3.705 0 40 JHAB COc1ccccc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(=O)(=O)c1ccccc1 224060462 BAEGIXXBRBRBNW-UHFFFAOYSA-N 478.621 3.881 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224218498 GSJWROPAQXFXDH-RUZDIDTESA-N 495.645 3.712 0 40 JHAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc(F)c(Cl)c1 224807635 RHRSTMMYEKMFHZ-UHFFFAOYSA-N 463.358 3.874 0 40 JHAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(OC)c(C)c1 225503531 MQTRZKZWUWGEDJ-JOCHJYFZSA-N 460.596 3.680 0 40 JHAB O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 225799496 WRQVRTHFFGOUCL-NRFANRHFSA-N 492.582 3.941 0 40 JHAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccc(C)c2)cc1OC 226011434 HAFQTYQACHTHTF-UHFFFAOYSA-N 482.602 3.562 0 40 JHAB CN1CCC(N(C)CC(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)CC1 257297955 RJMDTXWJFOQSFZ-HWBMXIPRSA-N 494.602 3.822 0 40 JHAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)CC1 257304707 SMUMDWRPHBAABF-OAQYLSRUSA-N 464.585 3.674 0 40 JHAB CN(C)CCN(CCO)C(=O)CCc1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 257338930 YZLRFFFNCLETOX-VWLOTQADSA-N 462.993 3.731 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1NC(C)=O 408597971 XBKBTPXHAWNOKC-UHFFFAOYSA-N 471.501 3.573 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCCc1ccccc1 408618720 FHBGIGJPEWAQEW-UHFFFAOYSA-N 466.603 3.596 0 40 JHAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(Br)cc1F 408621535 LMDHNRVTOCGMDR-VIFPVBQESA-N 465.728 3.556 0 40 JHAB COC(=O)C(=Cc1cc(Br)c(OCC(C)C)c(Br)c1)C(=O)OC 409054890 HBUQJLZWZJDQAQ-UHFFFAOYSA-N 450.123 3.976 0 40 JHAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccc(C)cc1 409189195 FGVXQBUXZYGKDB-CXUHLZMHSA-N 478.286 3.710 0 40 JHAB CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643584302 ZFNZJWDEDHWZRH-VWLOTQADSA-N 477.653 3.996 0 40 JHAB O=C(CCCc1cn[nH]c1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643588195 BUPCJYJOXHGLBF-UHFFFAOYSA-N 452.599 3.653 0 40 JHAB COCCn1c(=O)nc(O)c2cc3c(nc21)C[C@@H]1CC[C@@H]2[C@H](CC[C@@]4(C)[C@H]2CC[C@]4(C)O)[C@@]1(C)C3 1547206048 QCUIPOHXOZRJKP-HJOZIMOOSA-N 481.637 3.852 0 40 JHAB Cn1cc(-c2cccc(NC(=O)c3cc(Br)nn3-c3ncccc3Cl)c2)nn1 1587818252 CHRJEMRLDXFBAM-UHFFFAOYSA-N 458.707 3.731 0 40 JHAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cnc(C)cn3)Cc3ccccc31)N2Cc1cccnc1 2037946842 CILOBPWQAHKBNB-RPBOFIJWSA-N 484.604 3.612 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2 628637 BCENLJBIGZDBTP-CQSZACIVSA-N 450.582 3.597 0 40 JHAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3N2)cc1OC 647319 HORBZFFNOVIHPI-XLIONFOSSA-N 492.502 3.875 0 40 JHAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 650498 MWLLVRWXUAQDHL-HXUWFJFHSA-N 471.558 3.948 0 40 JHAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)c1 654442 JWZZFTXEJQAQGV-DLBLZJNESA-N 485.565 3.784 0 40 JHAB COc1ccc(C(=O)NC(=S)N2CCCc3ccccc32)cc1I 675688 AENJIGPUBHDGML-UHFFFAOYSA-N 452.317 3.767 0 40 JHAB CCOC(=O)c1[nH]c2ccc(I)cc2c1CCN1C(=O)c2ccccc2C1=O 1509169 UTQLPWUSJIGJHF-UHFFFAOYSA-N 488.281 3.788 0 40 JHAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCC(=O)NCCc1ccccc1 2774005 BYAHWMOVDCTCJF-JWGURIENSA-N 456.498 3.777 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)c1 3214266 UANVGOXSGOOKGQ-SFHVURJKSA-N 476.554 3.573 0 40 JHAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)C1 3229024 OGXNMIMYCKIAFA-SFHVURJKSA-N 495.601 3.678 0 40 JHAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H]1COc2ccccc2O1 3279096 OPDKJRWDGMVIJV-LJQANCHMSA-N 467.499 3.914 0 40 JHAB COc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cc(Br)c1O 3308572 ODJHSJMZKKXFGT-OAHLLOKOSA-N 466.328 3.800 0 40 JHAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 3336523 HEUBWFZIIKQKNY-UHFFFAOYSA-N 490.384 3.630 0 40 JHAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 3448290 DNTNWYNGZVYFRS-NRFANRHFSA-N 494.594 3.746 0 40 JHAB C[C@H](Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC[C@@H](C)C3)C(=O)NC(N)=O 3460492 YQBDCNQUQYFFND-KGLIPLIRSA-N 470.620 3.501 0 40 JHAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)NCCC1=CCCCC1 3550894 KBBLHRNTFUECRK-UHFFFAOYSA-N 476.529 3.655 0 40 JHAB COc1ccc(S(=O)(=O)N(C(=O)Cc2ccccc2)c2ccc3oc(=O)sc3c2)cc1OC 3654275 SRMIEWDNNCJMGH-UHFFFAOYSA-N 485.539 3.836 0 40 JHAB COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1c(C)nn(-c2ccccc2)c1C 8706867 DDUGAJHDARUHCB-UHFFFAOYSA-N 462.579 3.795 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc1 8825673 ICFXWOFQGLNMSA-HSZRJFAPSA-N 488.569 3.934 0 40 JHAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)C3CCCC3)s2)c(=O)n(-c2ccccc2)n1C 9056728 LOJQKUNCFNNCHL-CQSZACIVSA-N 486.623 3.584 0 40 JHAB CCc1ccc(S(=O)(=O)c2cn(CC)c3cc(N4CCN(CC)CC4)c(F)cc3c2=O)cc1 9119221 YJWKPYIMDBQNIG-UHFFFAOYSA-N 471.598 3.698 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=O)CSc3nnc(Cc4ccccc4)n3C)sc2c1 9189659 YNDNANRXLFLUAU-UHFFFAOYSA-N 452.565 3.705 0 40 JHAB Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 9223986 RKFQVEFELHXRPS-UHFFFAOYSA-N 496.633 3.620 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1coc2ccccc2c1=O)OCC3 9253172 PRPDNSCHLASGFL-DEOSSOPVSA-N 489.915 3.585 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(C)[C@@H](C)c3nc4ccccc4s3)CC2)cc1 9446751 ALVSEICBUDUINW-IBGZPJMESA-N 486.663 3.521 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)CC2)cc1 9500208 XSKGDZOVTKECSJ-UHFFFAOYSA-N 498.645 3.795 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(C(F)(F)F)c1 9506985 VGMJXUUJAWYHRY-UHFFFAOYSA-N 472.485 3.766 0 40 JHAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2c(F)cccc2s1 9603968 CZKDCDJZKYVBSG-UHFFFAOYSA-N 490.626 3.818 0 40 JHAB O=C(Nc1ccc(F)cc1)c1ccccc1NCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9608974 PIPSXDRGCWOKMR-NRFANRHFSA-N 487.597 3.838 0 40 JHAB Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc(F)cc2)c(=O)c2ccccc21 9616186 MVCMDJAWQBYVKG-UHFFFAOYSA-N 459.521 3.756 0 40 JHAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 9753517 JJSQLAKNZFSRRL-KRWDZBQOSA-N 473.558 3.914 0 40 JHAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2F)CC1 9828495 HBRBOAMUQRYIEB-UHFFFAOYSA-N 495.001 3.628 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1 9934155 POKXQBOULSSJSQ-OAQYLSRUSA-N 479.464 3.962 0 40 JHAB CCOC(=O)C1=C(CSc2nnc3sc4ccccc4n23)NC(=O)N[C@@H]1c1ccccc1 9956207 JBJBPLVENHECNM-GOSISDBHSA-N 465.560 3.907 0 40 JHAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2C#N)cc1 9973191 IWFALERZKIFFHG-DHIUTWEWSA-N 486.480 3.649 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2ccc(C)cc2)cc1OC 10449197 SKOYFGATZHBUHD-UHFFFAOYSA-N 466.559 3.797 0 40 JHAB COc1cc(OC)c(C2=CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(OC)c1 10672791 IXFTZWCEDMMKGY-UHFFFAOYSA-N 468.369 3.953 0 40 JHAB Cc1cc(NC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)ccc1N1CCCC1 10895192 SAUTUUNSOSSUFT-UHFFFAOYSA-N 450.568 3.707 0 40 JHAB O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11207607 LVLABABCRUEVGJ-UHFFFAOYSA-N 462.520 3.692 0 40 JHAB COc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1OC 12521354 FPRLMEVUSKOQRF-UHFFFAOYSA-N 458.511 3.916 0 40 JHAB CCOC(=O)/C(=C\c1ccc(C(=O)OC)cc1)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1 12642384 NNFQTCKMYWKFCU-UYRXBGFRSA-N 478.530 3.697 0 40 JHAB CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@@H](C)CC3=O)nnc1-c1ccc(Cl)cc1 12653302 YUAHYGACRWIOOI-GFCCVEGCSA-N 456.959 3.904 0 40 JHAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2cccc3ncccc23)cc1 12797495 WDCSBLMZSLPJSW-NRFANRHFSA-N 473.558 3.910 0 40 JHAB COc1ccc(-c2csc(NC(=O)Cn3cnc4sc(C)c(C)c4c3=O)n2)cc1OC 12904738 PGBMJSNMLHQWDQ-UHFFFAOYSA-N 456.549 3.854 0 40 JHAB O=C(CSc1ncnc2ccccc12)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 12915746 LUBRGTICLZHXGS-WQRHYEAKSA-N 468.535 3.714 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1ccccc1 13024818 SARFNMQKTZAABW-DEOSSOPVSA-N 465.598 3.733 0 40 JHAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cc(Cl)c2c(c1)OCCCO2 13115663 UCXNLUYALNEKGY-UHFFFAOYSA-N 477.904 3.642 0 40 JHAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)C2=O)cc1 13121482 YFSVASQHLQRJKL-JIPXPUAJSA-N 477.561 3.712 0 40 JHAB 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3.825 0 40 JHAB O=C1[C@@H]2N=NN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 101262760 IVGIXUSUFGFRFC-RTBURBONSA-N 482.422 3.738 0 40 JHAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1 138833825 GOTUIIKJARJVOR-HNNXBMFYSA-N 475.339 3.609 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223811786 OBTABOWITNCYDL-HSZRJFAPSA-N 491.629 3.624 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cc(C)cc(C)c3)cc2)cc1OC 224072675 OAXPNJMQMMKVEU-UHFFFAOYSA-N 498.601 3.955 0 40 JHAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 224085934 FIWAQRMGABETNS-SFHVURJKSA-N 460.581 3.705 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224086400 LKNVQFJUTPRLNU-OAQYLSRUSA-N 487.666 3.766 0 40 JHAB O=C(NCCc1ccc(F)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224501720 NPMXOWWAEHLTDA-JOCHJYFZSA-N 474.941 3.794 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1cccc(Br)c1 224653658 SWUHZLHUWVIYAR-UHFFFAOYSA-N 494.455 3.517 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225182484 GQTLIRQHXSRNIN-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225707395 WGUJLPMBRSJLOY-OAQYLSRUSA-N 494.057 3.746 0 40 JHAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)N4C[C@@H](C(=O)NCCc5ccccc5)Oc5ccccc54)cn1c23 225862002 KROPWDUTZQJLIU-BCHFMIIMSA-N 493.563 3.885 0 40 JHAB COc1cccc(N(CCCC(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)S(C)(=O)=O)c1 260767836 PGVBOXMUQFIVEM-NRFANRHFSA-N 460.596 3.968 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260798331 RYKIOURNFIERHP-AUUYWEPGSA-N 485.002 3.788 0 40 JHAB O=C(Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21)NCCOc1ccccc1Cl 408570268 KQBYPYZPVIZYTO-UHFFFAOYSA-N 467.953 3.685 0 40 JHAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)cc1 408600813 CPEOQEZXBMKTEZ-UHFFFAOYSA-N 472.588 3.780 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408650044 ZCIKIQGDIXVTOW-HXUWFJFHSA-N 472.497 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475.593 3.582 0 40 JHAB O=C(COC(=O)c1cc(Br)c[nH]1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 12522582 USMOVRHLKNUIHS-UHFFFAOYSA-N 497.393 3.895 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1 12582846 MGHBPEDGVXMESI-UHFFFAOYSA-N 465.575 3.767 0 40 JHAB O=C(c1cncc(Br)c1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12774613 QHYPUHWKRIGVOT-UHFFFAOYSA-N 496.287 3.871 0 40 JHAB CCOC(=O)C1=C(CSc2nc(/C=C/c3ccccc3)n[nH]2)NC(=O)N[C@H]1c1ccc(OC)cc1 12835310 XZWNYVACCGBDFN-UNJYKCMZSA-N 491.573 3.947 0 40 JHAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1)c1ccc(OC)cc1 12935523 GOFDOGMFAXXCCK-QHCPKHFHSA-N 458.580 3.566 0 40 JHAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)c12 12975778 KMVPFXMJINXGSW-KRWDZBQOSA-N 496.571 3.780 0 40 JHAB Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc2c1 12985551 HKMNZAONXPRJCM-UHFFFAOYSA-N 461.946 3.791 0 40 JHAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)cc1 13030872 LMAPWVCCALBAIU-SANMLTNESA-N 486.576 3.772 0 40 JHAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13150790 HNZTVESDASWOIW-XMMPIXPASA-N 478.524 3.767 0 40 JHAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4C)c3)nc2s1 13368082 UMELBHIRWPOZRN-UHFFFAOYSA-N 450.520 3.618 0 40 JHAB Cc1c(NS(C)(=O)=O)cccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13682944 OPDVDGIZBCCWKJ-UHFFFAOYSA-N 463.603 3.914 0 40 JHAB CC1=C(C(=O)N2CCOCC2)[C@H](c2cc(Br)cs2)NC(=O)N1c1ccccc1 14158131 NFOUTBAXPTXZGI-SFHVURJKSA-N 462.369 3.914 0 40 JHAB C[C@@H](NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)c1ccc(S(N)(=O)=O)cc1 14168942 HPIBVTUDXGBBJC-QGZVFWFLSA-N 499.662 3.932 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCC1(N2CCOCC2)CCCCC1 14200024 VDWWALGJKUWXCN-UHFFFAOYSA-N 489.613 3.700 0 40 JHAB COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc(N5CCCC5=O)cc4)CC3)cs2)cc1 14202441 XJXBGJGHQCUZKK-UHFFFAOYSA-N 476.602 3.904 0 40 JHAB O=c1c2ccccc2nc(CSc2nnnn2-c2ccc(O)cc2)n1CCc1ccccc1 14242969 GVEJTXCGMZQEAH-UHFFFAOYSA-N 456.531 3.613 0 40 JHAB CC(=O)N1CCN(c2ccccc2NC(=O)c2cc(I)ccc2Cl)CC1 14279324 JJKWTOJHEFTEQB-UHFFFAOYSA-N 483.737 3.865 0 40 JHAB COc1ccc(CCNC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 15390973 JOWVYXQGULILBU-IBGZPJMESA-N 481.014 3.649 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@H]1Cc2cc(Cl)ccc2O1 15764604 LMCPPMNLEGSTQP-JOCHJYFZSA-N 486.933 3.854 0 40 JHAB COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(CSc2ccc(Cl)cc2)cc1=O 15883924 SCKQDMJAXMMOAP-UHFFFAOYSA-N 472.950 3.848 0 40 JHAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 15971811 XHRDLHFNGOLTQE-DFIMXKNXSA-N 496.954 3.989 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](NC(=O)c1ccccc1)C(C)C 16046497 CETFUROXJRMOFR-JOCHJYFZSA-N 457.596 3.563 0 40 JHAB Cc1cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(C)n1C1CCCCC1 16685420 SEJCVSJYCQXHOK-JOCHJYFZSA-N 472.607 3.987 0 40 JHAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccc(OC)cc5)nn4c3=O)o2)cc1 16732800 ZDAUWTVFZXWYNF-STZFKDTASA-N 473.510 3.811 0 40 JHAB CCc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16742245 INAHMFYXVXYCPV-QHCPKHFHSA-N 450.510 3.762 0 40 JHAB O=C(Nc1nnc(CCc2nnc(NC(=O)c3ccc(F)cc3)s2)s1)c1ccc(F)cc1 17246790 BMMVXQNAMQVYCY-UHFFFAOYSA-N 472.502 3.958 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 19868621 URDQPIZBFKGPFL-UHFFFAOYSA-N 476.570 3.963 0 40 JHAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 20009435 QLNBNXFBQWSBAR-NRFANRHFSA-N 488.993 3.563 0 40 JHAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)ccc1OC 20025052 BSWOZSCWNNKZKX-UHFFFAOYSA-N 462.549 3.637 0 40 JHAB CCOc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OC 20490416 JXUUPRZVNBRBRF-UHFFFAOYSA-N 492.613 3.524 0 40 JHAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21 20573966 FXMDBCMQSNWLKD-VWLOTQADSA-N 477.517 3.752 0 40 JHAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(OC)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786687 DICLJLKPQYPHNW-LJQANCHMSA-N 470.547 3.578 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)c1C 21799442 JVJXQTCBKANYKT-MDZDMXLPSA-N 456.384 3.862 0 40 JHAB Oc1c([C@H](c2ccc(F)cc2)N2CCC3(CC2)OCCO3)sc2nc(-c3ccco3)nn12 22852230 SBOCALWGSQTZGP-KRWDZBQOSA-N 456.499 3.824 0 40 JHAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(NCCCN3CCC(C)CC3)c2c1C 23881759 HWWBQODMOPZZRF-UHFFFAOYSA-N 475.659 3.543 0 40 JHAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@@H]1c1cccs1 23989417 PAMSWXIVPAECRL-LJQANCHMSA-N 492.586 3.840 0 40 JHAB CCN1CCN(c2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2C)CC1 24975530 KDAVSMWORYKWGR-HSZRJFAPSA-N 491.057 3.582 0 40 JHAB O=C(c1ccc(-c2ccc(Br)cc2)s1)N1CCN(S(=O)(=O)c2cccnc2)CC1 25148323 JUOQMVDSBNQGAR-UHFFFAOYSA-N 492.420 3.719 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1F 26688230 ORMATBPBZCTPKB-BUDOKORBSA-N 474.916 3.730 0 40 JHAB COc1ccc(C(=O)Nc2nc(CN3CCC[C@@H](C)C3)cs2)cc1S(=O)(=O)NC1CCCC1 28682374 GRDVRFWWQQYIJK-MRXNPFEDSA-N 492.667 3.857 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)CC34CC5CC(CC(C5)C3)C4)c2)C[C@H](C)O1 30135943 JJJFMXYZMKBIHS-NKQFANSYSA-N 460.640 3.773 0 40 JHAB COC(=O)C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(C)cc1 31099948 QBEFRLKMPXPSPR-QFIPXVFZSA-N 458.580 3.594 0 40 JHAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1 32125345 QXBFJTICFPWAER-UHFFFAOYSA-N 468.623 3.907 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H](CN(C)C)c2ccccc2)c1 32781211 ORPJSMNMDZGBOT-QFIPXVFZSA-N 453.564 3.529 0 40 JHAB CNS(=O)(=O)c1cc(C(=O)O[C@@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)ccc1Cl 32837598 RELNYSGWYIMYNO-OAQYLSRUSA-N 488.949 3.794 0 40 JHAB C[C@H](SCC(=O)Nc1ccc2c(c1)OCCCO2)c1nc(N)nc(Nc2ccccc2)n1 32854171 YYPURDUOQSNALT-AWEZNQCLSA-N 452.540 3.792 0 40 JHAB Cc1ccc(NC(=O)c2nnc(COC(=O)CCn3c(=O)oc4cc(Cl)ccc43)s2)cc1 32903444 AGVRUPKBVRLXAP-UHFFFAOYSA-N 472.910 3.794 0 40 JHAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3ccccc3F)nnc12 33292033 BYXFHHOFLYQQEE-OAHLLOKOSA-N 453.543 3.780 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(C)cc2)cc1OC 38754579 YEMOADJZVACCJD-UHFFFAOYSA-N 460.596 3.999 0 40 JHAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cc(-c4ccccc4Cl)[nH]n3)CC2)c(F)c1 40086394 LFBQEQIAZLUTJH-UHFFFAOYSA-N 484.915 3.577 0 40 JHAB CSc1nn(CSc2nc3ccsc3c(=O)n2CCCN2CCOCC2)c(=S)s1 40158189 CSIMUYKPVHFIEL-UHFFFAOYSA-N 487.723 3.639 0 40 JHAB CCOc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)n1 48986925 DNHGLPZJUYBERB-UHFFFAOYSA-N 478.505 3.909 0 40 JHAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57607556 LVZGYYRTZGABEP-HSZRJFAPSA-N 488.592 3.521 0 40 JHAB CC(C)COC(=O)N1CCN(C(=O)c2cc(Br)c(Br)s2)CC1 58167818 IOYMVNZPNIVDMM-UHFFFAOYSA-N 454.184 3.824 0 40 JHAB COc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)c(OC)c1 59294343 FTFMFMHXCXWGBD-UHFFFAOYSA-N 455.492 3.685 0 40 JHAB COc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 89466014 LHMQSAFYJFIMAT-UHFFFAOYSA-N 452.532 3.635 0 40 JHAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)CC1 95360794 DKKQQNBPUIJMQV-UHFFFAOYSA-N 495.624 3.587 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 101467431 TUWSTGJBAKVESP-SUSMOJJHSA-N 472.541 3.797 0 40 JHAB COc1ccc(-c2csc(NC(=O)COC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)n2)c(OC)c1 102829890 MQOVIBQXSDPKDX-KBPBESRZSA-N 458.536 3.704 0 40 JHAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@H]21 103457665 HQHONMSTDOVYEZ-PSWRPDDJSA-N 450.560 3.551 0 40 JHAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c12 208173724 RCHIKMXYFFYNTC-AZUAARDMSA-N 462.546 3.630 0 40 JHAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O)N1CCOCC1 214272408 HFQPMCWZSKYDTH-DEDYPNTBSA-N 472.950 3.814 0 40 JHAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCOc2ccccc21 222701544 DRVHKIAJQOOMJB-UHFFFAOYSA-N 458.923 3.945 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223044108 NJPVABUNTIEQKS-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl 224052655 ZFQATDFJGOPOCO-UHFFFAOYSA-N 469.003 3.707 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2C)cc1C(=O)N1CCC(C)CC1 224165136 QRLYUPLDTXRTDR-UHFFFAOYSA-N 460.596 3.541 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccc(C)c(Cl)c3)C2)cc1 224192552 UOCPQIBZSGZMSH-GOSISDBHSA-N 450.988 3.553 0 40 JHAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224417761 MRRGVFDVYFEREI-XMMPIXPASA-N 474.623 3.831 0 40 JHAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225011878 DEYDKIKRNDGTFN-OAQYLSRUSA-N 466.003 3.668 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccc(F)cc2)cc1 225027265 CPSHKRBMGZSESG-UHFFFAOYSA-N 485.562 3.882 0 40 JHAB CCOc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 225484156 SFEGSDILBBOOEL-UHFFFAOYSA-N 498.605 3.503 0 40 JHAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1OC(C)C 225524369 KTTIYIRRVSUSNA-HXUWFJFHSA-N 460.596 3.508 0 40 JHAB COc1cccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)c1 225866123 GGBGIAIJKCSQGU-XLNRJJMWSA-N 464.518 3.825 0 40 JHAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1N1CCCC1=O 225872935 KQKCQMBWMOXWNL-UHFFFAOYSA-N 464.956 3.795 0 40 JHAB CCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2)cc1 257239851 HRBNELDQQPEBNL-UHFFFAOYSA-N 457.573 3.828 0 40 JHAB CCCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408552318 LSZRJYRMNLWBOZ-UHFFFAOYSA-N 455.374 3.935 0 40 JHAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1 408601036 DTSAQPIMFFKWGE-ZDUSSCGKSA-N 473.364 3.929 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2Cl)cc1 408630126 OBZQDHIBHZUQGM-UHFFFAOYSA-N 498.992 3.673 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408655301 GXNHQWSHHVZZGX-STZQEDGTSA-N 458.514 3.718 0 40 JHAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408667135 QFUCOEXZKJADEX-YUXAGFNASA-N 458.514 3.718 0 40 JHAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)[C@H](C)Oc3ccc(CC)cc3)n2C)cc1 409151014 FNMQOLFPJYWZGS-KRWDZBQOSA-N 481.622 3.754 0 40 JHAB O=C1N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C(=O)N1Cc1ccc(OCc2ccccc2)cc1 590411663 QAYRBPKUMFHVOD-RUZDIDTESA-N 480.517 3.529 0 40 JHAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1ccccc1CS(=O)(=O)c1ccccc1 595241471 MTSKSBNDVPOGRQ-VWLOTQADSA-N 476.598 3.624 0 40 JHAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccncc1)CC2=O 958317832 QWCQLIFFQNICAQ-DQEYMECFSA-N 490.648 3.756 0 40 JHAB O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F)N1N=C(C(F)F)C[C@@]1(O)C(F)F 654077 PPJHQYJTNZAOGR-CENXUZMRSA-N 461.366 3.667 0 40 JHAB CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@]2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]12C 2034216 PERJXZOIRVHGPJ-KWYRMUQFSA-N 474.594 3.717 0 40 JHAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 2153273 CQBCGGRXHZSKFL-CUNXSJBXSA-N 465.509 3.782 0 40 JHAB biogenic CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(O)cc2)nc1C 3271634 QGMNQLWUZZSFTO-UHFFFAOYSA-N 454.504 3.724 0 40 JHAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCCCC3)nc1[C@H]2CC(=O)NC1CC1 4222299 QNCZFYKRJXOXKY-BTMGPYGNSA-N 489.682 3.746 0 40 JHAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1 8598455 SKBGQVCFUOWZBA-UHFFFAOYSA-N 458.359 3.935 0 40 JHAB COCCNC(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 8658399 DDTCTTTWGUOVJZ-UHFFFAOYSA-N 467.595 3.796 0 40 JHAB Cn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1ccncc1 8677186 FHYIEDHZFAMFCD-UHFFFAOYSA-N 450.549 3.922 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H](C)n2c(-n3nc(C)cc3C)nc(CC)cc2=O)sc2c1CCC2 8768937 FCFHSFBOYLBNDT-HNNXBMFYSA-N 483.594 3.535 0 40 JHAB CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)(c2ccccc2)CC1 8829146 WDMQJMVDLGWOBV-NRFANRHFSA-N 452.551 3.767 0 40 JHAB CC(C)NC(=O)COc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 8916847 KRERSWHZYLAAGV-RUZDIDTESA-N 465.575 3.905 0 40 JHAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)CC(c1ccccc1)c1ccccc1 8943965 LIRUIAFIEUAYRT-UHFFFAOYSA-N 490.633 3.945 0 40 JHAB CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8994869 VNIYWBQPUMZUDX-XMMPIXPASA-N 478.549 3.784 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nncn2-c2ccccc2)cc1 9111743 JIJNVLMHQOUMPF-UHFFFAOYSA-N 487.585 3.979 0 40 JHAB COc1ccc2c(COC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc(=O)oc2c1 9130837 UTRYYTLWPWWBKK-UHFFFAOYSA-N 482.514 3.640 0 40 JHAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N3CCN(c4ccccn4)CC3)n2n1 9199039 SPXOMCWIBFNVRQ-UHFFFAOYSA-N 458.591 3.849 0 40 JHAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)c3ccncc23)cc1 9221158 CDLAMDMMOGRPSI-LJQANCHMSA-N 494.617 3.887 0 40 JHAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1 9234190 ZTAVVCGOHUYCQG-QFIPXVFZSA-N 471.557 3.724 0 40 JHAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9335705 MBGFSYMERCVYEC-UHFFFAOYSA-N 479.514 3.595 0 40 JHAB O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(C(=O)c2ccco2)CC1 9363878 JPIAKULOPFPPIM-UHFFFAOYSA-N 475.452 3.668 0 40 JHAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)c1 9412630 JHOOULGYTRSICD-HNNXBMFYSA-N 456.524 3.561 0 40 JHAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1 9457791 WREWHLDCJZYPGL-HXUWFJFHSA-N 457.577 3.534 0 40 JHAB COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 9601983 VYCFDYQPOBFNRD-QFIPXVFZSA-N 454.490 3.982 0 40 JHAB CCn1cc(C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(C)nc21 9630957 DIBBBJUSKIZKJG-KRGUIMPISA-N 451.567 3.603 0 40 JHAB CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)OCO2 9633372 USMOJNHOHPVLTE-UHFFFAOYSA-N 464.927 3.698 0 40 JHAB COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 9646415 BYSIEWWDSZXQGZ-UHFFFAOYSA-N 450.969 3.852 0 40 JHAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 9713153 SBNUVLJHTKHINR-UHFFFAOYSA-N 467.469 3.688 0 40 JHAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)sc2c1CCC2 9957927 OHFMALHQTMTVCL-UHFFFAOYSA-N 459.505 3.533 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10295730 LSDRPOLIIQNFJL-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl 10369579 FXUFMMQMTAWCTA-UHFFFAOYSA-N 452.960 3.928 0 40 JHAB COC(=O)Cn1c(SCC(=O)N[C@H](C)c2cccc3ccccc23)nc2ccccc2c1=O 10833080 NCIVYJWXHNZLIP-MRXNPFEDSA-N 461.543 3.692 0 40 JHAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1 11548963 ZVRSBTQJYFLRPN-QFIPXVFZSA-N 476.570 3.607 0 40 JHAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718112 HRJQQEWNAAZZLV-GFCCVEGCSA-N 462.424 3.825 0 40 JHAB COc1ccccc1NC(=O)Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)CCCC3 12389960 QAQQIGTYWOOHQO-UHFFFAOYSA-N 486.557 3.694 0 40 JHAB COc1cc(Br)c(CC(=O)N[C@@H](c2ccccc2F)c2nccn2C)cc1OC 12507276 ZLBNLHANWCWJIX-FQEVSTJZSA-N 462.319 3.787 0 40 JHAB C[C@@H](Sc1ncc(-c2ccc(Br)cc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12603828 XLSGJFLBWBUHNN-GFCCVEGCSA-N 495.424 3.616 0 40 JHAB O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)Nc1ccccc1Sc1ccc(Cl)cc1 12691681 ZFCJXSRTIFOISZ-FQEVSTJZSA-N 475.929 3.901 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CC1 12752589 LFTFLLQLFPAIQN-UHFFFAOYSA-N 465.481 3.701 0 40 JHAB C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCCO)c1ccc2c(c1)CCCC2 12763554 JYADUGUNGDVIMR-KRWDZBQOSA-N 451.592 3.627 0 40 JHAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 12770935 YLJFFKDWDJAJLI-HNNXBMFYSA-N 463.987 3.580 0 40 JHAB Nc1c(N(CCC2=CCCCC2)C(=O)CCc2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1 12775936 VFYNGGSHLOGUFU-UHFFFAOYSA-N 462.550 3.616 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCn1c(=O)oc2ccccc21 12862748 QUVXERFYRMHRPL-UHFFFAOYSA-N 455.820 3.754 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1 12870525 HFFFSNQYJPTVMO-UHFFFAOYSA-N 480.634 3.823 0 40 JHAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2OC(F)F)NC(=O)N[C@H]1c1ccccc1 12903479 METLQHKQRGBGLB-IWGBCORSSA-N 472.444 3.716 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(N3CCCCCC3)cc2)ccc1OCC(=O)N1CCOCC1 13099578 KJWJIBOVZNCXNF-UHFFFAOYSA-N 481.593 3.956 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3cccc4ncccc34)ccc2Cl)C[C@@H](C)O1 13109832 DYIAIEXWNMVOJV-GASCZTMLSA-N 459.955 3.938 0 40 JHAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13128932 ZTJCXGFLVBKDHE-UHFFFAOYSA-N 472.485 3.767 0 40 JHAB Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1C 13501568 MIPCCZFHWGVKAW-UHFFFAOYSA-N 464.591 3.871 0 40 JHAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2ccccc2C)cc1 13508833 ZZJTXDDPACKPLC-HHHXNRCGSA-N 485.588 3.839 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCCN1CCCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 13670934 LAEVZGHVENGKSJ-UHFFFAOYSA-N 473.683 3.523 0 40 JHAB O=C1CCC(C(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)=NN1 14360040 OXAYHTWLMYLQLI-QGZVFWFLSA-N 453.804 3.848 0 40 JHAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cc(OC)cc(OC)c2)c2cccs2)cc1 15780746 KXBBGXJDBJCBOV-NRFANRHFSA-N 461.561 3.719 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 15972443 SMOKTNLPARAYGW-VRXSFPRUSA-N 455.942 3.936 0 40 JHAB Cc1ccc(N2CCN(C(=O)CCC3=NS(=O)(=O)c4ccc(C(F)(F)F)cc4N3)CC2)c(C)c1 20565487 NGGFODPTKZJHSC-UHFFFAOYSA-N 494.539 3.964 0 40 JHAB CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)NC3CCCCC3)N2C1=O 20643114 BQUIQNJSIRATHZ-RTWAWAEBSA-N 497.665 3.912 0 40 JHAB O=c1[nH]c2ccc(S(=O)(=O)Nc3c(NC4CCCCC4)c4ccccc4oc3=O)cc2o1 21034453 WLDCWRLQACXJRA-UHFFFAOYSA-N 455.492 3.773 0 40 JHAB O=C(COC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCCc1ccc(Cl)cc1 21567259 RJNHRFGOWUIYMX-UHFFFAOYSA-N 481.961 3.681 0 40 JHAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1c(Cl)cccc1Cl 22250055 AXRDSKXBZOYYDT-UHFFFAOYSA-N 479.769 3.685 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(OC)c2)cc1C 22268491 UVHZZWFEQGNYHW-JOCHJYFZSA-N 498.601 3.939 0 40 JHAB COCCn1c(C)cc(O)c([C@@H](c2ccc(C)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697758 BCUUXMJWOJYJQF-AREMUKBSSA-N 465.569 3.868 0 40 JHAB CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698245 VHYAECCVIGIMMQ-QHCPKHFHSA-N 469.513 3.506 0 40 JHAB CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1 22917930 OBPKVEWYJKGGJX-UHFFFAOYSA-N 457.622 3.955 0 40 JHAB Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc2c1 22997807 RIFVJSJPWXYHGY-QFIPXVFZSA-N 467.591 3.808 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610223 DNSCSSAOHHXYPZ-KRWDZBQOSA-N 475.586 3.535 0 40 JHAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 24992951 CPWNLRQRXKWTMA-JXMROGBWSA-N 498.052 3.997 0 40 JHAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c1 25055955 UBSSZXABPAFHPU-UHFFFAOYSA-N 458.580 3.939 0 40 JHAB O=C(Nc1cccc(Cn2ccnc2)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 25172150 NRPXVOIKCJORHX-UHFFFAOYSA-N 489.395 3.731 0 40 JHAB CCOc1cc(CNC[C@H](Cc2ccccc2)N(CC)CC)ccc1O[C@@H](C)C(=O)N(C)C 30902910 YAXBBGQWVRKGLH-URXFXBBRSA-N 455.643 3.984 0 40 JHAB CCOC(=O)[C@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 31430174 AYIQTEGLGSNULP-CLCZQPDDSA-N 499.560 3.957 0 40 JHAB O=C(c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2)N1CCC(c2nc3ccccc3s2)CC1 32624016 JKDLGBICGKQFFC-KRWDZBQOSA-N 484.647 3.751 0 40 JHAB O=C(CSc1nnc2n(C3CC3)c(-c3ccccc3)nn12)NC(=O)c1ccc(OC(F)F)cc1 32925510 SNWDBRWMTPMECZ-UHFFFAOYSA-N 484.488 3.578 0 40 JHAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 33621210 HOTJJTNYGWDSJP-HNNXBMFYSA-N 488.013 3.936 0 40 JHAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccccc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 33821757 YYTNGXMDWTUKSB-ZAERQUEXSA-N 464.905 3.691 0 40 JHAB Cc1ccccc1OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1[C@H]1CCS(=O)(=O)C1 41024692 UQCZMLCGKVCHPB-SFHVURJKSA-N 459.955 3.889 0 40 JHAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473088 LXWJSAMNXXWVPC-UHFFFAOYSA-N 461.949 3.914 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607101 CKENOGMXEUZJCK-HXUWFJFHSA-N 464.595 3.520 0 40 JHAB COc1ccccc1N1CCN([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 58085849 JJAXLEWDBLIFSO-LEWJYISDSA-N 464.031 3.760 0 40 JHAB O=C(NC[C@H](O)COc1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)N2CCCC2)cc1 58296894 WMYOQMGSZUMSTE-SFHVURJKSA-N 451.445 3.503 0 40 JHAB COc1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1S(=O)(=O)N1CCOCC1 59298716 VWGUYZWKGOGNIY-SFHVURJKSA-N 476.595 3.554 0 40 JHAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(CN4CCC(C)CC4)cc3)CC2=O)cc1OC 59411482 CBDJNMYUKZJLNM-HSZRJFAPSA-N 479.621 3.965 0 40 JHAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3cccs3)c(=O)c21 64817554 SICVCBUGIKQLNI-UHFFFAOYSA-N 471.583 3.579 0 40 JHAB Cc1cc(C)n(-c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4ccc5c(c4)OCO5)C3=O)cc2)n1 96600707 TWCVCWAFMMLKPN-LPYMAVHISA-N 490.541 3.684 0 40 JHAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 101467303 KPZPUOLIDXERTO-RZRCNZQPSA-N 476.529 3.579 0 40 JHAB Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222642199 VORCEJDKGLDHIN-SFHVURJKSA-N 494.057 3.746 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223102596 AMVBJIWBKAQULU-WOJBJXKFSA-N 491.629 3.541 0 40 JHAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 223403641 LUYLZVNYZRQWEQ-FQEVSTJZSA-N 463.372 3.698 0 40 JHAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 224174898 JPIAZTQJBDOQBE-FQEVSTJZSA-N 494.373 3.922 0 40 JHAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224231874 QJVYEJPCNOFDDS-HSZRJFAPSA-N 452.532 3.569 0 40 JHAB O=C(CCc1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224348336 LQXQTHIYKWYDNN-UHFFFAOYSA-N 471.406 3.906 0 40 JHAB Cc1ccc(S[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224357742 RVZHUMPPCMPDIW-IBGZPJMESA-N 462.637 3.845 0 40 JHAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)(C)CC(C)(C)C)Oc3ccccc32)cc1 224514158 LTYNPLVMGRBKNO-NRFANRHFSA-N 460.596 3.983 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)s1 225365139 PJRHPUHQMUQCNI-UHFFFAOYSA-N 499.618 3.962 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225707992 YCBYSQZBNBWCFE-XMMPIXPASA-N 495.645 3.938 0 40 JHAB CCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)s1 225872956 CRCHKBHRWIZKGP-UHFFFAOYSA-N 452.558 3.623 0 40 JHAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 226045382 QIEXFZPKHLIXMZ-UHFFFAOYSA-N 497.411 3.602 0 40 JHAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2ccc(CNC(=O)c3ccccc3)cc2)cc1 257284476 PCWAACRRHHODGE-RRPNLBNLSA-N 471.601 3.629 0 40 JHAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)O2 260741165 HWYCWZKECXLRLW-LJQANCHMSA-N 470.513 3.846 0 40 JHAB CC(C)N1CCN(C(=O)c2nc([C@@H]3CCCN(C(=O)c4ccccc4)C3)n3ccccc23)CC1 306138438 RXMVZHIWCXEMCI-JOCHJYFZSA-N 459.594 3.520 0 40 JHAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 408584762 UQBNIUAOPIEPJV-OAQYLSRUSA-N 466.603 3.724 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c(OC)c1 408593930 QQUYJEQIUBTMTJ-UHFFFAOYSA-N 482.558 3.781 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1 408666069 SCYLSCBVMKDZNB-HXUWFJFHSA-N 466.534 3.795 0 40 JHAB CCOc1ccc(N([C@@H](C)C(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1 409026423 OLSXAKRRXGYSBO-SFHVURJKSA-N 450.626 3.598 0 40 JHAB CCOC(=O)c1c(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)sc2c1CCCC2 409120134 YDJMBTUDWKVPFF-UHFFFAOYSA-N 464.609 3.825 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1C 409389274 PJPDEEGWTFLUSL-UHFFFAOYSA-N 468.575 3.520 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3c(C(C)C)noc3C)CCO2)C1=O 643555918 FDSKXMXSCMFNEZ-MHZLTWQESA-N 483.609 3.972 0 40 JHAB O=C(c1cc(C2CC2)[nH]n1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565584 JMVQCMTVYCBUIV-UHFFFAOYSA-N 450.583 3.821 0 40 JHAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCN3CCOCC3)ccc21 643573836 ZCFZSBICAMIHNF-UHFFFAOYSA-N 472.674 3.524 0 40 JHAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N[C@H](CO)c3ccccc3)c2C1 643575726 NCDWQFBXUQWFTE-RUZDIDTESA-N 481.637 3.677 0 40 JHAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(OCC)c1OCC 917446 KAOFCGRSYOXEAE-UHFFFAOYSA-N 486.550 3.726 0 40 JHAB CCN1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3cc4c(cc23)OCO4)CC1 2693739 VANXGJFDDWCRDW-UHFFFAOYSA-N 453.564 3.555 0 40 JHAB O=C(NC1=NCCS1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 3226291 IWXZHTNDRKJTSU-UHFFFAOYSA-N 463.890 3.992 0 40 JHAB CCOC(=O)[C@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@]1(C)OC)OCO3 5663566 LZOPSNNPWYXREB-YZUZCNPQSA-N 460.479 3.507 0 40 JHAB CCOC(=O)Cc1csc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)n1 6146130 JTYJEMZGHACKOT-UHFFFAOYSA-N 481.502 3.580 0 40 JHAB COc1ccccc1-c1nc(C)c(-c2ccc(SCC(=O)NC[C@@H]3CCCO3)nn2)s1 8875896 JMJBRFTUCOPSDW-HNNXBMFYSA-N 456.593 3.971 0 40 JHAB CC(C)Cn1nc(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O 8877435 JKSXPPXQNQVBDW-UHFFFAOYSA-N 476.455 3.662 0 40 JHAB Cc1coc2cc3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c3cc12 8877589 VUWMLTCBBVFJTC-MSOLQXFVSA-N 458.514 3.896 0 40 JHAB biogenic COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 9033951 PHFCNDYNTFKCFW-XOBRGWDASA-N 465.289 3.809 0 40 JHAB biogenic COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 9138263 OLKGJIQVLUEYMN-UHFFFAOYSA-N 481.014 3.894 0 40 JHAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccccc1Br 9225951 VGHVZIACUYPDAI-UHFFFAOYSA-N 473.776 3.905 0 40 JHAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 9253941 WDBAFMJNLYHGRC-OAQYLSRUSA-N 461.543 3.962 0 40 JHAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263033 ZBIWKTRZYYEETR-UHFFFAOYSA-N 487.969 3.901 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CSc1nnc(-c2ccccc2C)n1CC 9317658 AKXYSFQHGCERTQ-UHFFFAOYSA-N 484.578 3.913 0 40 JHAB Cc1cc(C)c(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)c(C)c1 9569024 SEUXTKKQPCSNTJ-UHFFFAOYSA-N 451.527 3.820 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(Oc2ccccc2)c1 9578517 JGRMCXQYYUJGEE-UHFFFAOYSA-N 482.558 3.826 0 40 JHAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1cccn1C 9579853 VZALJGBZAGTYRJ-QHCPKHFHSA-N 488.654 3.763 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9604287 URAAWWOFVSOWTP-UHFFFAOYSA-N 474.586 3.522 0 40 JHAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1 9666220 LPDIZPUFCJFEON-ZDUSSCGKSA-N 471.362 3.962 0 40 JHAB CCN1CCN(c2ccc(NC(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)cc2)CC1 9779669 MKUCDDCFYDCIRM-UHFFFAOYSA-N 473.602 3.906 0 40 JHAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)cc1 9851437 ZYQFRDSTJKCEDW-UHFFFAOYSA-N 497.481 3.590 0 40 JHAB O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9948875 CPUIJPBVMINDKZ-SFHVURJKSA-N 477.995 3.698 0 40 JHAB Cc1ccc(-c2c(C)sc3nc(CSc4nnnn4C[C@@H]4CCCO4)[nH]c(=O)c23)cc1 10028756 OZOZZBMQNWQXSK-HNNXBMFYSA-N 454.581 3.726 0 40 JHAB COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1 10218796 KWWGUFNCOOUGLD-UHFFFAOYSA-N 473.620 3.516 0 40 JHAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] 11212927 JZSZXJLDLJSLFX-HXUWFJFHSA-N 457.508 3.538 0 40 JHAB COc1cc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N1CCCC1=O 11446687 HQMDZBLDKMZPAT-UHFFFAOYSA-N 453.583 3.873 0 40 JHAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1 11726330 WAMFDQXJFOVHHS-UHFFFAOYSA-N 470.551 3.951 0 40 JHAB CCCn1c(N2CCN(C(=O)c3cccc(OC)c3)CC2)nc2sc3c(c2c1=O)CCCC3 12321292 LWGMNISKZKEHOZ-UHFFFAOYSA-N 466.607 3.718 0 40 JHAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1 12479607 SJUWUBJOYZSAAR-NRFANRHFSA-N 497.596 3.822 0 40 JHAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCCCCC1 12749339 IXZHWRVFRLDORJ-IBGZPJMESA-N 478.655 3.719 0 40 JHAB CSc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 12752942 IGSBUQJNZISJTK-IZZDOVSWSA-N 476.620 3.869 0 40 JHAB COc1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cccc(C)c2)cc(OC)c1OC 12877108 VCKYKNYLRLHFMZ-UHFFFAOYSA-N 470.547 3.855 0 40 JHAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12909232 UWCVGCXWUWJSMI-UHFFFAOYSA-N 464.849 3.512 0 40 JHAB O=C(NCCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(Br)cc1 12920934 USPQHBIEKGWIBI-UHFFFAOYSA-N 498.343 3.932 0 40 JHAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1 12980509 SPDOYHMIPYDIMQ-UHFFFAOYSA-N 460.939 3.755 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cnc2c(cnn2C(C)C)c1 12984192 FPSMYVSFDDXIAT-UHFFFAOYSA-N 453.524 3.644 0 40 JHAB CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13028955 NXTGEELDRMNQCF-BWKNWUBXSA-N 477.609 3.657 0 40 JHAB COc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC 13033571 FYMVQTOVYHMHRO-UHFFFAOYSA-N 474.565 3.525 0 40 JHAB Cc1nc2c(cc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c3ccsc32)s1 13134819 AXEVSJOXTPECNX-UHFFFAOYSA-N 487.628 3.731 0 40 JHAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cc2c(C)nn(CC(C)C)c2s1 13163831 NMDHQGNZSAZNCT-UHFFFAOYSA-N 483.594 3.978 0 40 JHAB CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495815 CFTYDNSBINOJJA-QHCPKHFHSA-N 488.592 3.582 0 40 JHAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CCOc5ccccc5)nnc4c23)CO1 13690392 PRGCWMQUEZQURK-UHFFFAOYSA-N 477.590 3.932 0 40 JHAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O 14255478 GATFMQHKZRIXRD-NGOKVRLYSA-N 485.588 3.998 0 40 JHAB Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Cl 14269124 PJAQOGUZZOEDLV-UHFFFAOYSA-N 456.984 3.928 0 40 JHAB CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1)c1ccccc1 14361555 ABPKJKNRIUSEBM-PMAPCBKXSA-N 457.596 3.559 0 40 JHAB Cc1cccc(C(=O)NCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 15312876 KPFAKGADZQGNKI-UHFFFAOYSA-N 457.596 3.627 0 40 JHAB COc1ccc(CCNC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 15391032 IJWPFURFNSMWOX-LJQANCHMSA-N 450.988 3.641 0 40 JHAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 20017809 OAYCJUROPQFMJI-HNNXBMFYSA-N 481.412 3.736 0 40 JHAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20453030 ZNCOHUVCHMMBOV-UHFFFAOYSA-N 467.385 3.638 0 40 JHAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CCC(=O)c3ccc(Cl)s3)ccc21 22220509 XPQBJFTZGWJGTH-UHFFFAOYSA-N 469.968 3.503 0 40 JHAB O[C@H](COc1ccc2ccccc2c1)CN1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1 22289086 VPQSSVNMVITGTF-RRPNLBNLSA-N 486.612 3.790 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccccc2)CC1 22377690 MYOIQZKIJXSJAN-UHFFFAOYSA-N 492.597 3.780 0 40 JHAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 22530199 ZFIXIWSBDLIHJB-LJQANCHMSA-N 450.532 3.805 0 40 JHAB Cc1ccc(NC(=O)CN2CCN(CCc3nc(N)c4c5c(sc4n3)C[C@H](C)CC5)CC2)cc1 22927109 XVLCXGUWXTVCFA-GOSISDBHSA-N 478.666 3.506 0 40 JHAB CNC(=O)/C(=C\c1ccc(OCCOc2ccccc2OC)cc1)NC(=O)c1ccc(OC)cc1 23055272 BWGLPQRJKOPLRJ-PTGBLXJZSA-N 476.529 3.679 0 40 JHAB O=c1c2ccsc2nc(SC[C@H](O)COCc2ccc3c(c2)OCO3)n1-c1ccccc1 24089961 ILRVFJPWITVVCA-QGZVFWFLSA-N 468.556 3.846 0 40 JHAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 24132405 LQPLHOBRIYTZNQ-UHFFFAOYSA-N 463.484 3.807 0 40 JHAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O 29878447 VRTMTRPMXCGZJZ-SANMLTNESA-N 457.486 3.721 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2Cc3ccccc3S2)c1 32878783 MSNHEZKWWOXOCT-QFIPXVFZSA-N 459.637 3.973 0 40 JHAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccccc5Cl)CC4)nc3s2)c1 33257125 PRZXBFMMKBPXIS-UHFFFAOYSA-N 465.966 3.742 0 40 JHAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)NCCc4ccccc4)nc23)c1 33262586 DGEUYNCNRPWMOJ-UHFFFAOYSA-N 485.569 3.563 0 40 JHAB Cc1ccc(N2C(=O)c3ccc(N4CCOCC4)c4c(N5CCOCC5)ccc(c34)C2=O)cc1C 33591595 AFNAFRQHIPUBOF-UHFFFAOYSA-N 471.557 3.930 0 40 JHAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C(C)=O)c5)n4ccn3n2)cc1 38487010 IXSJIYLXTPMDBF-UHFFFAOYSA-N 472.530 3.986 0 40 JHAB Cc1cc(Br)ccc1NC(=O)CN(C)CCC(=O)Nc1ccccc1C(=O)NC1CC1 40025010 RSASVGFURAZDDS-UHFFFAOYSA-N 487.398 3.549 0 40 JHAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(c2ccc(O)cc2)CC1 40039370 GNZJXCPNMXHNFD-UHFFFAOYSA-N 456.608 3.906 0 40 JHAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4cn5c(n4)CCCC5)c3)cc2)C[C@@H](C)O1 40156283 JCXKNIRYMXDZBU-KDURUIRLSA-N 494.617 3.937 0 40 JHAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 44843052 HYQKOWGFHCDYNG-UHFFFAOYSA-N 497.480 3.899 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 44872572 MCGDYUDDEORSSY-JOCHJYFZSA-N 464.031 3.797 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1 57494244 YTGZMYNWYCHIDI-UHFFFAOYSA-N 453.495 3.699 0 40 JHAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1 57503247 MESNHOVRPYFJSX-UHFFFAOYSA-N 460.881 3.814 0 40 JHAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1ccccc1F 57504675 LVTQAMYYTXCCNX-UHFFFAOYSA-N 453.451 3.636 0 40 JHAB COC(=O)C[C@H](NS(=O)(=O)c1cccc(Cl)c1F)c1cccc(Br)c1 58007341 BJTBSVUYSLNSET-ZDUSSCGKSA-N 450.713 3.824 0 40 JHAB Cc1ccc(C(=O)NCCNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)cc1F 58174120 SFJIIXGFYSQANQ-TZYHBYERSA-N 469.532 3.593 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1 59007068 LXPFSTQTNZFQAD-UHFFFAOYSA-N 469.494 3.772 0 40 JHAB O=S1(=O)CC[C@@H](N2CCN(c3nc(-c4cccnc4)nc4scc(-c5ccccc5)c34)CC2)C1 62736136 BFWJYYZWMOUSEW-HXUWFJFHSA-N 491.642 3.729 0 40 JHAB Cc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1 64985716 JLPGHKXNUXWZRA-QFIPXVFZSA-N 456.951 3.921 0 40 JHAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NCc1ccc(Cl)cc1 67219427 RPFGBPRJUWKXIO-UHFFFAOYSA-N 495.326 3.836 0 40 JHAB CCOC(=O)c1ccsc1NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1 95469854 WMGOMJWKAQEHCH-UHFFFAOYSA-N 472.430 3.505 0 40 JHAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@H]1C[C@H](C)CCN31 97956964 IKPNHQIOFCEZNE-NIGUNECTSA-N 468.557 3.969 0 40 JHAB CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 98063919 WZRGFZBZIASXGQ-XTIXSBCISA-N 498.576 3.774 0 40 JHAB CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)c1ccc2c(c1)OCCO2 101161007 NVMPHGLURHNAAE-UHFFFAOYSA-N 467.547 3.796 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccccc1 106703078 ZOJYZAAORARKQN-DHDCSXOGSA-N 480.283 3.672 0 40 JHAB O=C(Cn1cnc2ccc(Br)cc2c1=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 107545209 IORDOGGOTYJPAX-UHFFFAOYSA-N 489.801 3.593 0 40 JHAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 107567695 UOODKWZETCVXIU-UHFFFAOYSA-N 482.368 3.964 0 40 JHAB CC(=O)c1ccc(N2CCN([C@H](C(=O)O)c3cn(CC(=O)O)c4cc(Cl)ccc34)CC2)cc1 107770946 CFTVQATWEZTCAJ-QHCPKHFHSA-N 469.925 3.530 0 40 JHAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 139151133 ABBNHRXLWFBTQP-FQEVSTJZSA-N 474.513 3.941 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1Cl 223075587 SPNGZYHVWYJKLV-UHFFFAOYSA-N 494.997 3.881 0 40 JHAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223271539 PSBFEAPALDFGHS-HXUWFJFHSA-N 469.365 3.943 0 40 JHAB COc1ccc(OC)c(N(CC(=O)NCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 223582798 KXZUOKTYRANXLH-UHFFFAOYSA-N 458.580 3.824 0 40 JHAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224143320 CFURENRSYAFHFU-XMMPIXPASA-N 454.567 3.949 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CC(C)(C)Oc4ccc(C)cc43)CC2)cc1 225500111 WONORLLOOPBDRC-QFIPXVFZSA-N 472.607 3.823 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@H]3C[C@@H]21 257290429 QCXKQPDUIOAQMX-VUYBDXIFSA-N 451.519 3.930 0 40 JHAB Cc1ccc(C(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)CC2)cc1 257315647 VCGSEYBPLWSFKZ-UHFFFAOYSA-N 467.585 3.600 0 40 JHAB Cc1cnn(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)c1 257340538 ZGPXFUYEPCJESG-UHFFFAOYSA-N 473.017 3.935 0 40 JHAB NC(=O)CC1(COc2ccc(F)cc2)CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 257342715 ZPVWQOCKDBFVTB-UHFFFAOYSA-N 475.369 3.858 0 40 JHAB CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 257480108 MAYJEFRPIKEYBL-VAGZTMIGSA-N 454.519 3.925 0 40 JHAB endogenous,in-man CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O 260769224 GNSDHNFLSOGQGJ-XMMPIXPASA-N 499.677 3.881 0 40 JHAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260920233 GNZJHZZIWRUIFH-KNQAVFIVSA-N 491.629 3.622 0 40 JHAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(OCC)cc2)cc2cc(Br)ccc21 408574287 GOVFOQMXMNTKBT-UHFFFAOYSA-N 487.354 3.651 0 40 JHAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408665148 OJUGQDLBEJQDOO-FJSPMQPASA-N 478.932 3.834 0 40 JHAB O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408671922 UMBKCTBVWCUFSL-NCVQRMGESA-N 455.308 3.838 0 40 JHAB Cc1cc(C)cc(C(=O)N2CCO[C@@]3(C2)C(=O)N(CC2CCOCC2)C[C@@H]3c2ccccc2)c1 585106860 JWZQLKAFTAZHHQ-LEAFIULHSA-N 462.590 3.567 0 40 JHAB Cc1cnn(CCOc2cccc(CN3CCOC[C@](O)(COc4cccc(Cl)c4)C3)c2)c1 585280371 NLJJHOYMRIJEDH-VWLOTQADSA-N 471.985 3.566 0 40 JHAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3nc(C)cc3C)CCO2)C1=O 643556225 KAKWLASWNHOJOJ-NDEPHWFRSA-N 496.652 3.532 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 2452726 ZIPYQBOHYGJRQY-UHFFFAOYSA-N 473.624 3.641 0 40 JHAB CCOC(=O)Cc1cnc(NC(=O)CSc2nnc3c(n2)-c2cccc4cccc-3c24)s1 2483397 LTURNPXSHMZYDI-UHFFFAOYSA-N 463.544 3.965 0 40 JHAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3ccc(OC)cc3c2=O)cc1 2693241 IBAVQUIFDWFZAM-UHFFFAOYSA-N 492.553 3.799 0 40 JHAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 3249937 RIOVGEPTQSKXFX-OAHLLOKOSA-N 464.971 3.871 0 40 JHAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 3453194 JJRIIUQVJBFAKK-UHFFFAOYSA-N 479.606 3.814 0 40 JHAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)n1 3545241 SVHGOMBMZTWUKI-UHFFFAOYSA-N 485.524 3.626 0 40 JHAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)N[C@H]1CCCc2ccccc21 4595999 NSKWBSVVKWQHSH-FQEVSTJZSA-N 470.572 3.900 0 40 JHAB CCCCn1c(CCC(=O)Nc2ccc(NC(C)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 6153406 JJAJGXWVMIJCGV-UHFFFAOYSA-N 485.610 3.616 0 40 JHAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)cc2c1 8586085 VLCLXCAEFDBWPD-GBXCKJPGSA-N 456.550 3.544 0 40 JHAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)c1 8613928 AIGOJOVVKBKJTF-UHFFFAOYSA-N 497.507 3.940 0 40 JHAB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(c3ccccc3F)CC2)=N1 8777049 LGNQDHGJBCNDTI-HSZRJFAPSA-N 487.535 3.623 0 40 JHAB CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8861764 VWSJJMJZDVIDTD-KRWDZBQOSA-N 499.658 3.929 0 40 JHAB CSc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 8882499 OLHVZILDXWCPKH-QFIPXVFZSA-N 474.538 3.798 0 40 JHAB COc1ccc([C@@H](CNC(=O)CN2C(=O)CC3(CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 9052038 ZSCCXRPLDNTLPE-OAQYLSRUSA-N 459.546 3.744 0 40 JHAB Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nnc(C3CCCCC3)s2)n1C 9303446 AYPZPPDMCNHEMN-UHFFFAOYSA-N 485.639 3.935 0 40 JHAB CCn1c(CNC(=O)c2ccccc2OC)nnc1SCC(=O)Nc1nc2ccccc2s1 9328105 ZBCFWQQDEPPVAP-UHFFFAOYSA-N 482.591 3.577 0 40 JHAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 9331579 HZWRDYGRQQRKPO-RSOWOLOUSA-N 486.355 3.742 0 40 JHAB O=C(CN(c1ccncc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1 9338584 DAWFSIMBWTYZDH-UHFFFAOYSA-N 450.564 3.906 0 40 JHAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3cc(OC)c(Br)cc3OC)C2=O)cc1 9348965 SQAZRDXOTWSEGI-QFIPXVFZSA-N 477.355 3.918 0 40 JHAB COc1cccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)c1 9378772 IFSGPBORLMSXSE-DEOSSOPVSA-N 488.613 3.928 0 40 JHAB COc1ccc(/C=C/C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc1OC 9391071 HRETUNXEZMNTBP-PKNBQFBNSA-N 456.549 3.938 0 40 JHAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 9467672 HWWQEOOPPYTTQI-UHFFFAOYSA-N 474.966 3.893 0 40 JHAB Cc1csc(NC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)n1 9477169 KIVDCZJTVVEWNM-MRXNPFEDSA-N 457.581 3.516 0 40 JHAB CCOc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1S(=O)(=O)N1CCCC1 9501350 JZJLLXZQLOYIFJ-UHFFFAOYSA-N 474.579 3.601 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCc5ccccc54)s3)CC2=O)cc1 9517908 VWQLRLYXHBPLJX-QGZVFWFLSA-N 493.614 3.520 0 40 JHAB CCOc1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 9592078 SVQHRKNZAYBJFW-HXUWFJFHSA-N 495.601 3.910 0 40 JHAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 9599628 HDBQWCXJXSOQFU-OAQYLSRUSA-N 496.589 3.667 0 40 JHAB Nc1c(C(=O)Nc2ccc(Br)cc2)nnn1Cc1cccc(Br)c1 9608589 VFGFWEFFVPGBCE-UHFFFAOYSA-N 451.122 3.686 0 40 JHAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 9646112 STZUVPOTPFRJKG-UHFFFAOYSA-N 494.038 3.530 0 40 JHAB CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCCC2 9747370 GDZAZGOEHDYHDJ-UHFFFAOYSA-N 455.411 3.721 0 40 JHAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9790373 JFCXNGWREWMUOO-UHFFFAOYSA-N 469.588 3.572 0 40 JHAB C[C@H]1CN(C(=O)CSCc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)CCO1 9936472 HDGQOEUOBZRJDC-LBPRGKRZSA-N 494.436 3.895 0 40 JHAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1Cl 10104837 HLTBYPPRROXOAS-UHFFFAOYSA-N 453.905 3.588 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2Cl)CC1 10302819 CLZQSKRRNMUDGK-UHFFFAOYSA-N 475.369 3.858 0 40 JHAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCCCC1 11336534 KWDHTNZPNLMBCD-CQSZACIVSA-N 484.496 3.771 0 40 JHAB C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718128 GZQKQHIBXLBQIA-GFCCVEGCSA-N 462.424 3.825 0 40 JHAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@H](C)C(=O)O 12447831 NDYDPTKRGKPIDZ-HIPSJFSSSA-N 470.503 3.531 0 40 JHAB CCn1c(SCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)nc2cc(S(N)(=O)=O)ccc21 12601128 IJBMSKOMSRKFEM-UHFFFAOYSA-N 498.634 3.545 0 40 JHAB COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)N(C)C)cc1 12604912 RLBWIVOWSXUGFW-HSZRJFAPSA-N 453.564 3.529 0 40 JHAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1 12702012 JQKFSAOFMDUISD-QFIPXVFZSA-N 491.617 3.575 0 40 JHAB CSc1ncc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)n1-c1ccccc1 12795706 YRUFQSYWQUVDQE-UHFFFAOYSA-N 452.561 3.899 0 40 JHAB O=S(=O)(c1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)o2)c1)N1CCOCC1 13115280 HHRCBOONNJECCN-UHFFFAOYSA-N 484.559 3.705 0 40 JHAB O=C(CCCSc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13137594 WJNWYMWMRDLMIG-UHFFFAOYSA-N 497.038 3.517 0 40 JHAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506096 YUQNKWHYNCNZLV-QHCPKHFHSA-N 495.557 3.633 0 40 JHAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506715 LYPQZWXXKVNPOT-XMMPIXPASA-N 477.517 3.638 0 40 JHAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCCN2CCCCCC2)cc1 13670731 AJNRJQSPBCAPEQ-UHFFFAOYSA-N 461.603 3.788 0 40 JHAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl 14240710 QCQVOBLNCDGBOB-CQSZACIVSA-N 458.345 3.949 0 40 JHAB Cc1occc1C(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14634153 GUDQTLFTCFTTOI-AWEZNQCLSA-N 454.932 3.600 0 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CCc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786275 XJKNDMNEHDJGPB-FQEVSTJZSA-N 482.558 3.505 0 40 JHAB Cc1sc2ncn(CCC(=O)NCc3ccc(NC(=O)c4ccco4)cc3)c(=O)c2c1C 22416993 UBPNWCFQGDTFKS-UHFFFAOYSA-N 450.520 3.627 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1 22921212 PILZYLWWUNGYRH-UHFFFAOYSA-N 495.567 3.763 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 22924953 JLXKBSWKEPPCTM-XMMPIXPASA-N 493.656 3.708 0 40 JHAB O=C(Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O)N1CCN(c2ccc(F)cc2)CC1 23126308 MZULHLSAPSTPSP-UHFFFAOYSA-N 493.926 3.707 0 40 JHAB COc1cccc(C(=O)NCC(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)c1 26045371 HPSUYDBYFVATRP-UHFFFAOYSA-N 463.559 3.632 0 40 JHAB CCc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)cc1 30752455 BCVSPZLKSAWCTO-UHFFFAOYSA-N 474.586 3.946 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)C[C@H](NC(N)=O)c3cccc(C)c3)n2)cc1 32423560 MVSYPRCHRHPQGO-NRFANRHFSA-N 465.554 3.682 0 40 JHAB Cc1nc2c(C(=O)NCc3ccccc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32615960 VECNLXRHBSFAEE-QGZVFWFLSA-N 466.588 3.758 0 40 JHAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(c3ccccc3F)[C@@H]2C1 32640867 XTIGNSVOMCSJFY-NVXWUHKLSA-N 455.374 3.863 0 40 JHAB COCCn1c(C)c(C)n(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1=S 32935510 VFVHTNSLVKOKPQ-UHFFFAOYSA-N 477.034 3.761 0 40 JHAB COc1ccc(CCNC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC 33325735 PYIXRFVIVQALPG-OAQYLSRUSA-N 497.617 3.516 0 40 JHAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@]32C(=O)N(C)c3cc(F)ccc32)cc1 36366195 BPWKPCMBMPTEHF-QHCPKHFHSA-N 452.463 3.866 0 40 JHAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@]32C(=O)N(C)c3cc(F)ccc32)cc1 36366197 BPWKPCMBMPTEHF-HSZRJFAPSA-N 452.463 3.866 0 40 JHAB COc1cc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@](C)(O)CC(=O)[C@@H]2C(=O)Nc2ccccc2)ccc1O 36556616 BTFGJIULZXAVOG-WWQFTLRMSA-N 488.540 3.718 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1 40024678 KYPICULVRRHIKP-OAHLLOKOSA-N 455.561 3.848 0 40 JHAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3ccc(C)cc3)CC2)c1 49001741 GGOISJXFDVNQGX-UHFFFAOYSA-N 485.631 3.506 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426766 UZJICEXUJBYHTF-KRWDZBQOSA-N 465.550 3.550 0 40 JHAB Cc1cc(C)c2cc(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 57615769 OTBGWWIMCPXGTE-QHCPKHFHSA-N 472.593 3.555 0 40 JHAB Cc1oc(C(=O)N2CCCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCC1 62640138 NRVITTPLTOWEJE-RTBURBONSA-N 495.642 3.767 0 40 JHAB Cc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1 64985717 JLPGHKXNUXWZRA-JOCHJYFZSA-N 456.951 3.921 0 40 JHAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3Cl)c2=O)c1 67218276 NMRHKRDCODVKIM-UHFFFAOYSA-N 471.941 3.940 0 40 JHAB COc1cccc(N2CCN(C(=O)c3nnn(-c4ccccc4Cl)c3-c3cccnc3)CC2)c1 67262571 WBSSABISKCSCBD-UHFFFAOYSA-N 474.952 3.954 0 40 JHAB O=C(Nc1ccccc1C(=O)Nc1ccc2nc(CN3CCOCC3)[nH]c2c1)c1ccsc1 84500254 MBSXKCMNURDEKG-UHFFFAOYSA-N 461.547 3.961 0 40 JHAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1)c1ccc(Br)cc1 101222374 PYOJHEVOCQJDAK-YCKHJCPCSA-N 488.378 3.765 0 40 JHAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21)Nc1ccc(Cl)c(Cl)c1 102001536 JSOILPXPWOPUOV-HOTGVXAUSA-N 497.136 3.688 0 40 JHAB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCCCNC(=O)[C@@]13CC[C@@](C)(C(=O)C1)C3(C)C)CC2=O 102811186 DJVURJSKRPFLKP-HVWQDESWSA-N 458.643 3.960 0 40 JHAB Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1 102830829 KNFBOQNCFIDGFB-LGPLSSKUSA-N 492.539 3.666 0 40 JHAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(O)c(OC)c3)C2=O)o1 108954068 CJWLADFBHIMNEI-VGOFMYFVSA-N 468.281 3.779 0 40 JHAB CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1 144511144 BBUVDDPUURMFOX-UHFFFAOYSA-N 471.565 3.746 0 40 JHAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC(C)C)CC3=O)cc2)c(C)c1 198062437 LPCOLBUROLLOOD-HXUWFJFHSA-N 451.567 3.754 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 222823499 WKDZFTUGOQIVEG-UHFFFAOYSA-N 466.987 3.561 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)c1ccccc1OC 223190197 MDOJGTOLIGLVOK-GOSISDBHSA-N 460.596 3.688 0 40 JHAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223195876 DMVHIFSORFNZOL-DQEYMECFSA-N 477.634 3.576 0 40 JHAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 223662746 KUECYJLCCBPVKF-UHFFFAOYSA-N 472.529 3.964 0 40 JHAB O=C(NCCOc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224208568 AWWMFJFDHNBEFR-MRXNPFEDSA-N 489.396 3.870 0 40 JHAB C[C@H](CNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 224230418 LOAKMMKAZSTVFS-DVECYGJZSA-N 450.560 3.704 0 40 JHAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1cccc(Cl)c1Cl 224601100 JPMIGSBPDONJRX-UHFFFAOYSA-N 470.422 3.672 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)s1 225505954 NWCSEFBMCHJSEM-UHFFFAOYSA-N 456.593 3.742 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 226047074 VRRKSLYFPFTWKW-UHFFFAOYSA-N 491.013 3.526 0 40 JHAB CN(C(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(F)cc1 226073611 ZWADCBRVCSUVQG-UHFFFAOYSA-N 455.349 3.652 0 40 JHAB COc1ccc(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]3c2cccnc2)cc1 245234342 AGQDXFDGTHJSRZ-LXKXAPTBSA-N 491.594 3.518 0 40 JHAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@@H]21 257281889 ORIZNRYUJPKNBC-VHQVNRRWSA-N 461.562 3.611 0 40 JHAB CCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1C[C@]3(CO[C@H]21)CN(C(=O)CC1CCC1)CCO3 257309173 TZVOMQQIIGEHIF-JGNOEWDTSA-N 487.593 3.967 0 40 JHAB COc1ccccc1[C@@H]1CN(C(=O)C2(c3cc(C)cc(C)c3)CCOCC2)CCN1C(C)=O 257327393 XBDRRPHRUGPPEJ-DEOSSOPVSA-N 450.579 3.792 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 260969470 MFWDKFIBSIYVQW-VXKWHMMOSA-N 487.666 3.873 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 261010293 UAWIUHAFOAXKSC-QUCCMNQESA-N 491.629 3.541 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)c1 408550450 CFLZDFXOIKYMMY-HNNXBMFYSA-N 452.960 3.705 0 40 JHAB C[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N1c2cccc3cccc(c23)S1(=O)=O 408620583 PLEWFLFCVCEXIQ-JRMCHAMMSA-N 461.587 3.595 0 40 JHAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408645067 JQNPJKVCTNCIOF-UHFFFAOYSA-N 496.541 3.783 0 40 JHAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408648931 YPFAKAZPMTVGOH-IWMITWMQSA-N 464.905 3.754 0 40 JHAB Cc1cccc(CSCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 408921690 VBJKLMCSGWJDNR-UHFFFAOYSA-N 471.442 3.573 0 40 JHAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1C 409024610 GJPZLRSOXSTEMQ-UHFFFAOYSA-N 465.575 3.638 0 40 JHAB COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 409051700 BICHYMQEAKNAIR-UHFFFAOYSA-N 458.511 3.673 0 40 JHAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409146614 UXVZDARCQOIQNJ-INIZCTEOSA-N 453.568 3.837 0 40 JHAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C)n2CC)cc1 409150863 FETCDMHAWQWHKM-GOSISDBHSA-N 481.622 3.983 0 40 JHAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)c2)o1 409182432 MESPQYQRDJRZJZ-UHFFFAOYSA-N 452.894 3.918 0 40 JHAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409352221 XASNCDJRUHUVKK-QNGOZBTKSA-N 451.548 3.761 0 40 JHAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OC(=O)c3ccc(F)cc3)cc1)CC(=O)N2 524734735 IXMPBTYRXSBIJD-GOSISDBHSA-N 483.463 3.679 0 40 JHAB O=C(Cc1cccc(F)c1)N1CCO[C@]2(C1)C(=O)N(Cc1cccs1)C[C@@H]2c1ccccc1 585107114 PQCRQXLGJAJDDW-BVAGGSTKSA-N 464.562 3.854 0 40 JHAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3ccnn3C)Cc3ccccc31)N2Cc1ccccn1 2037940841 RGOSEVOHUOPGDX-RPBOFIJWSA-N 486.620 3.637 0 40 JHAB COc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)cc1 891268 XPEBJNPQYLMUKX-FQEVSTJZSA-N 481.574 3.686 0 40 JHAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccccc1 1223800 FGCIKBPTJIJILB-UHFFFAOYSA-N 459.531 3.773 0 40 JHAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4)CC3)cc12 1382031 FVTDIDAJUWDTJI-AREMUKBSSA-N 495.587 3.684 0 40 JHAB COC(CNC(=O)c1cc(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c[nH]1)OC 1394631 CTGKDJWQALIMRS-UHFFFAOYSA-N 452.294 3.865 0 40 JHAB CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(NC(=O)c3ccc(Cl)cc3Cl)CC(=O)N21 2115131 HLLBMPXTCIHPMV-SFHVURJKSA-N 471.344 3.650 0 40 JHAB biogenic O=C1[C@H]2C3C=CC([C@H]2C(=O)N1c1cccc(Cl)c1)[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@@H]31 2313730 KQWLFFVSDSKMKL-ICDVORIESA-N 467.308 3.721 0 40 JHAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCCO4)cc1 2689814 KHHXQNSNZZPVCN-UHFFFAOYSA-N 470.481 3.651 0 40 JHAB Cc1cc(C)c(C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c(C)c1 3404827 YBIBNPZKMMGSPK-FUTAKVPZSA-N 464.971 3.569 0 40 JHAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cccc(Cl)c1Cl 3585049 PAAGCHLBYGXWHY-UHFFFAOYSA-N 456.395 3.848 0 40 JHAB CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCC1 4222353 PWIQGTLMDIWAFC-ORRJGVMRSA-N 491.698 3.992 0 40 JHAB biogenic,in-vitro O=C(OC[C@@H]1O[C@@H](F)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4802885 YQWZFUWVRLLLGK-GSPCLOLRSA-N 464.445 3.989 0 40 JHAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 8599796 BKYNPMDETHTNOX-UHFFFAOYSA-N 470.481 3.651 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C(C)=O)cc2)c1 8611951 QCBBUGXNSIKUCB-QHCPKHFHSA-N 494.569 3.661 0 40 JHAB CCC(CC)C(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C 8635495 WNYAYSNQIPQABA-TYPHKJRUSA-N 454.615 3.835 0 40 JHAB biogenic,in-vitro CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O 8824669 CFJBVXORCDARLI-UHFFFAOYSA-N 498.435 3.547 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(SC)cc2OC)c1 9125922 BZQDMZNFJJCLEL-UHFFFAOYSA-N 493.651 3.537 0 40 JHAB Cc1ccc(NC(=O)CCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1Cl 9263723 PECVWCBCNBYAND-UHFFFAOYSA-N 468.970 3.877 0 40 JHAB Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@@H](c1cccc(Cl)c1)C2 9287109 NLKRIJXIVUTFFS-KRWDZBQOSA-N 450.926 3.907 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 9466555 XUWDSCNUBFYFCB-OAHLLOKOSA-N 482.528 3.963 0 40 JHAB Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9467916 ZOJHRBPIRPCARD-UHFFFAOYSA-N 498.605 3.909 0 40 JHAB Cc1ccc(S(=O)(=O)c2nc(SCC(=O)Nc3ccccc3)sc2N2CCOCC2)cc1 9634235 VOPSSHRIKRYKIP-UHFFFAOYSA-N 489.644 3.852 0 40 JHAB COc1ccc2nc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)[nH]c2c1 9664717 PDVYXCAAMRPBPU-UHFFFAOYSA-N 474.608 3.785 0 40 JHAB O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9698743 ASCQOCYWCDWOSK-MRXNPFEDSA-N 458.946 3.951 0 40 JHAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 9703648 REDRZWBFXWYHIZ-UHFFFAOYSA-N 470.547 3.678 0 40 JHAB Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 9704416 ZJHMMTGHZPTMPJ-UHFFFAOYSA-N 450.944 3.619 0 40 JHAB O=C([C@H]1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2O1)N1CCCCC1 9864834 IFVBEBMWGKPMKP-OAQYLSRUSA-N 464.497 3.615 0 40 JHAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(OC(F)F)c(OC)c2)cc1OCC 9882256 DMZXBOYAWKGRKA-UHFFFAOYSA-N 452.454 3.805 0 40 JHAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 9959014 DRSGQXCCVRYCAT-XLNRJJMWSA-N 483.484 3.551 0 40 JHAB CCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1 10253249 CPYNQYXPHWQOQK-UHFFFAOYSA-N 457.621 3.598 0 40 JHAB COc1ccc(OCCNC(=O)[C@@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)cc1 10291190 RIUVWBCMLQXGNG-SFHVURJKSA-N 475.394 3.500 0 40 JHAB CCOCCCN1C(=S)N[C@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C 11558576 YIVGMJDWYDKDIT-LJQANCHMSA-N 450.511 3.832 0 40 JHAB O=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2c3c(sc21)CCCC3)NCc1ccco1 12390723 WVPQDPLYLIYOHS-UHFFFAOYSA-N 459.531 3.561 0 40 JHAB CCc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[nH]1 12414587 WNXNJVYIMQLLFA-UHFFFAOYSA-N 477.995 3.858 0 40 JHAB CCn1c(-c2ccccc2)cnc1S[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12506947 LIQKUJNIVUQIHY-LJQANCHMSA-N 484.647 3.584 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 12521547 BKDJGDHVBMSEQB-UHFFFAOYSA-N 471.623 3.612 0 40 JHAB O=C(CSc1ccccc1C(=O)N1CCN(Cc2ccncc2)CC1)NCC1CCCCC1 12543655 SYEIOWVXFGKRPB-UHFFFAOYSA-N 466.651 3.828 0 40 JHAB CCN(CC)Cc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 12759232 XXTJHLDCLCCUCK-UHFFFAOYSA-N 489.546 3.518 0 40 JHAB C[C@@H](CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)NC(=O)c1ccccc1 12762151 XZKRRXQHBCZIOG-ZDUSSCGKSA-N 455.864 3.964 0 40 JHAB COC(=O)c1sc(NC(=O)CCSc2nnc(-c3ccccc3)o2)c(C(=O)OC)c1C 12773624 ARSLEVMUQRJRIO-UHFFFAOYSA-N 461.521 3.801 0 40 JHAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(I)c1 12781877 GUJLSPWQOBAINF-INIZCTEOSA-N 456.349 3.972 0 40 JHAB C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NC[C@@H]3CCCO3)C(=O)N21 12882757 SPIVHLTXIBZMJV-VVBPWWLESA-N 458.518 3.531 0 40 JHAB biogenic Cc1ccc(-c2csc3ncn(CC(=O)N(CCC(N)=O)c4ccc(F)cc4)c(=O)c23)s1 13000789 REXMZMBQVNBQMN-UHFFFAOYSA-N 470.551 3.543 0 40 JHAB O=C(NCc1nc2ccccc2[nH]1)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1 16694931 VJKUKELYAHLFOW-UHFFFAOYSA-N 480.615 3.663 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 16711701 GNEFRFWTEVEZPR-VOSMRYOYSA-N 464.612 3.829 0 40 JHAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4ccco4)c3c2=O)cc1 16841528 VMFGEEFTDOMPDT-UHFFFAOYSA-N 456.502 3.626 0 40 JHAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)c(OC)c1 17011969 GJPWJLGWHZJZSC-UHFFFAOYSA-N 455.478 3.579 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc23)cc1 17246716 VJJITDRFWDQTQD-HDICACEKSA-N 495.601 3.795 0 40 JHAB Cc1ccc(CN2C[C@H](C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2=O)cc1 18078874 WMZDRHGIVVICKU-QGZVFWFLSA-N 480.918 3.760 0 40 JHAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1O 18116705 PEZJQVAGNLQVMR-AKFKNWHVSA-N 460.486 3.769 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008895 UQOHUINSDUXTHQ-JOCHJYFZSA-N 454.548 3.541 0 40 JHAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20010161 AJRKTOOFOPZRAZ-HXUWFJFHSA-N 452.576 3.806 0 40 JHAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1 20108874 AGAJDBUZISWWBL-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 20477666 RZXFEJQTFGXPQQ-KIHHCIJBSA-N 484.533 3.871 0 40 JHAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O 21736411 XACXVIMXBXHEEM-XMMPIXPASA-N 491.993 3.706 0 40 JHAB CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 21986159 DGYSDXLCLKPUBR-QODIASIUSA-N 486.605 3.870 0 40 JHAB CCCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22256351 NZAFTVHGVVAZJQ-GOSISDBHSA-N 488.635 3.946 0 40 JHAB CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1cccc(C(F)(F)F)c1 22273427 WTGMSSLPRYJLJN-UHFFFAOYSA-N 498.264 3.715 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1 22539666 WZMOPPKDPCZOGN-XMSQKQJNSA-N 470.566 3.910 0 40 JHAB Cc1cc(O)c([C@H](c2ccncc2)N2CCN(c3ccccc3F)CC2)c(=O)n1Cc1cccnc1 22698131 DXTKSVPWTLYHLJ-MHZLTWQESA-N 485.563 3.751 0 40 JHAB COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cc(=O)c4ccccc4o3)nc2c1 22997531 WUSRCAMEWCBSBT-UHFFFAOYSA-N 479.558 3.780 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)N(CCN1CCOCC1)c1nc2ccc(Cl)cc2s1 22998495 MCUYATBXWJSODA-UHFFFAOYSA-N 459.955 3.700 0 40 JHAB CCc1ccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nnc2-c2ccncc2)cc1 23053419 ZQLIZFQCAPEWPX-UHFFFAOYSA-N 471.546 3.792 0 40 JHAB CCCc1noc(CCC(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)n1 23053975 LLFIBXYQOIMPPO-UHFFFAOYSA-N 490.969 3.903 0 40 JHAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1occc1CS(=O)(=O)c1ccccc1)CC3 23134313 RWCDPNPGTHFTMM-UHFFFAOYSA-N 478.526 3.720 0 40 JHAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23983445 YADKUEPOZFLZRP-UHFFFAOYSA-N 467.529 3.621 0 40 JHAB C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)o1 24750973 UKYCNFDFYIMOHY-KDOFPFPSSA-N 480.546 3.646 0 40 JHAB O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 26296628 PSHMGVFXLQCUIW-CABCVRRESA-N 487.466 3.842 0 40 JHAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(OC)cc1 30753099 KBWNPGJRUXREKW-LADGPHEKSA-N 458.624 3.937 0 40 JHAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NC1CCCCC1 32974858 MLNSCZZVTYWUBI-UHFFFAOYSA-N 465.554 3.773 0 40 JHAB CN1c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2-c2ccccc2S1(=O)=O 33088623 CYZCSJBECOUDFA-UHFFFAOYSA-N 461.543 3.980 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2cc(F)cc(F)c2)cc1 33141765 QNECPYVSKWCFTP-UHFFFAOYSA-N 452.504 3.790 0 40 JHAB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](CCC[C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)N1 35182977 KBJILIYJHSBCOT-SSGKUCQKSA-N 472.545 3.800 0 40 JHAB CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCO3 35225242 TUZITLGGPIJRQJ-IBGZPJMESA-N 486.937 3.686 0 40 JHAB O=C(Nc1ccc(CCN2CCOCC2)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 40157051 QXYCTLKBMZDAIN-UHFFFAOYSA-N 454.530 3.513 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44873829 WHKRHAQYDUZAGE-UHFFFAOYSA-N 464.031 3.717 0 40 JHAB COc1ccccc1CN(Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21)C1CC1 48365731 KZOSXSPNQLRIOP-UHFFFAOYSA-N 489.619 3.615 0 40 JHAB CCn1cc(C(=O)NC2CCCCCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 49400494 YWFMKKYOECNPQL-UHFFFAOYSA-N 494.061 3.520 0 40 JHAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1F 57473164 VMVBPOLVXHEIOP-UHFFFAOYSA-N 467.884 3.651 0 40 JHAB CCOc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCC2)cc1S(=O)(=O)N(CC)CC 58330357 QNHSRTOMEXAMJF-QHCPKHFHSA-N 459.612 3.891 0 40 JHAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64986045 ALOVEQQSENGTQC-DEOSSOPVSA-N 494.569 3.993 0 40 JHAB Cc1c(-c2ccccc2)oc2c(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)cccc2c1=O 69971852 GJNPWJOEFUBTAA-UHFFFAOYSA-N 481.552 3.847 0 40 JHAB CN(CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1nc2c(F)cccc2s1 70973656 MKITWYGMOOCDKK-UHFFFAOYSA-N 450.542 3.524 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)c1 71327341 YVYWQARHWUQOMR-UHFFFAOYSA-N 475.427 3.673 0 40 JHAB O=C(NCc1ccc(Cn2cccn2)cc1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O 71853359 NYELVOKSVYAYPJ-DEOSSOPVSA-N 454.530 3.711 0 40 JHAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 100399067 QGJWVGPSVJDUIC-QCWVNVONSA-N 470.525 3.573 0 40 JHAB O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1C[C@@H]3C[C@@H](C1)c1cccc(=O)n1C3)cn2Cc1ccccc1 100793590 ZICYIJHPNSQZML-NJVGLYJLSA-N 497.551 3.795 0 40 JHAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n(C)c12 100861224 NJZSUVNHSOYOAW-RTDLDRDPSA-N 459.593 3.553 0 40 JHAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cs1 102128682 CDBWOZODVIROTL-OYRHEFFESA-N 481.574 3.829 0 40 JHAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)c2ccc(F)cc2)C1 222609821 JNLZQPLAAKCEJI-OAHLLOKOSA-N 454.951 3.942 0 40 JHAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c2ccccc12 222616400 DWCOQPXOMRKWPF-UHFFFAOYSA-N 454.548 3.619 0 40 JHAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 223531628 GGOVHFRLSYUFEU-IBGZPJMESA-N 494.057 3.748 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cc1OC 223925930 QTQKYOIPLBXXHA-UHFFFAOYSA-N 472.538 3.641 0 40 JHAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224511356 AQPQVJKNYZSUGU-OAQYLSRUSA-N 494.057 3.805 0 40 JHAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2cccc(C)c2)cc1N1C(=O)CCC1=O 225163354 ZGHLPNXVZIYJQF-VWLOTQADSA-N 464.543 3.725 0 40 JHAB FC(F)(F)c1ccnc(N2CCN(C3CCN(C[C@H]4COc5ccccc5O4)CC3)CC2)c1 240104273 UNZNQRSIXHOTOQ-FQEVSTJZSA-N 462.516 3.527 0 40 JHAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257202507 AMDSODQNKWXABH-WOLFRULKSA-N 489.012 3.728 0 40 JHAB CN1C(=O)C2(CCN(Cc3ccnc(N4CCCCC4)n3)CC2)C[C@@H]1Cc1cccc(F)c1 257337884 YUWQODHUWKOBFA-QHCPKHFHSA-N 451.590 3.662 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1 260787354 LELUGKCCHCEPGO-JOCHJYFZSA-N 499.677 3.936 0 40 JHAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 260805421 CRVHMCDANQRGPH-HOYKHHGWSA-N 466.559 3.670 0 40 JHAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C(=O)O)o1 408634516 VQDKBDOWDLFKAT-MFOYZWKCSA-N 472.910 3.807 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)cc1 408643674 BINPCAMCFSRSMY-UHFFFAOYSA-N 466.412 3.940 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1 408656122 ILQFAJUAZGWWFX-ZDUSSCGKSA-N 451.306 3.845 0 40 JHAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1Br 408673296 ZRJCDHLXVUKAFM-MRXNPFEDSA-N 459.340 3.909 0 40 JHAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCc2c([nH]c3ccccc23)C1 604419204 LODIDQFUYDCTLY-AREMUKBSSA-N 462.509 3.868 0 40 JHAB biogenic O=C1CN(C(=O)Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)N3CCCCC3)cc2N1 641910894 SOJIJEAGONNQOP-UHFFFAOYSA-N 463.559 3.542 0 40 JHAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)c4ccc5c(c4)OCO5)CC[C@H]2CC(=O)N3)cn1 1534646764 UBDZEPKZFIEVRG-ICSRJNTNSA-N 488.544 3.705 0 40 JHAB Cc1cnn(CC(=O)N2CCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c1 2037912840 RGKNFPPRQFRIAR-UHFFFAOYSA-N 467.658 3.961 0 40 JHAB O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)CC1 918549 BBGLUGHYXFWXJS-QFBILLFUSA-N 491.445 3.874 0 40 JHAB O=C(NCc1ccco1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1376298 PRRJIKAFTGTAAH-RUZDIDTESA-N 487.491 3.843 0 40 JHAB O=c1/c(=C/c2cccc(Br)c2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2 2336426 MUCGNNUARYPNLB-PXNMLYILSA-N 468.298 3.575 0 40 JHAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 2447226 CORTVJDNQYEVRF-FXKZBUDASA-N 474.319 3.872 0 40 JHAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(OC)c1 2459480 NSXQFTLXVOYECC-UHFFFAOYSA-N 473.551 3.768 0 40 JHAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)cc1 2705836 JYIKGBPBJSLYBR-UHFFFAOYSA-N 492.553 3.880 0 40 JHAB O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2ccc(F)cc2)CC1 3451542 IPSAWSHBLRJXQO-UHFFFAOYSA-N 479.577 3.535 0 40 JHAB CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4ccc(OC)cc4n23)nc1C 6089525 IKNMDNODJNYMQK-UHFFFAOYSA-N 471.564 3.872 0 40 JHAB CCCn1c(CSc2nc(C)cs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8709220 RWFMIAYXXXZTCH-UHFFFAOYSA-N 452.627 3.524 0 40 JHAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1 8897172 YIFHBENUTHPNMA-UHFFFAOYSA-N 475.412 3.635 0 40 JHAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9063824 WMRYHFFTKRDPGC-UHFFFAOYSA-N 482.558 3.547 0 40 JHAB O=C1NC(=O)C2(CCN(c3nc(/C=C/c4ccccc4)nc4sc5c(c34)CCCC5)CC2)N1 9218857 AXZYEXWLULJIIA-ZHACJKMWSA-N 459.575 3.919 0 40 JHAB COC(=O)C1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12 9244062 CQEGWAQOIIRLGF-MUUNZHRXSA-N 496.498 3.784 0 40 JHAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 9284372 QMWLIIJRXSKNMZ-SELVFMLMSA-N 458.624 3.931 0 40 JHAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCCc3ccccc32)n1C 9302348 BPEMXIBUSICJDM-HNNXBMFYSA-N 453.543 3.517 0 40 JHAB Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 9381084 AZEAMDAYLOUUEH-UHFFFAOYSA-N 457.621 3.833 0 40 JHAB O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)NC[C@@H]1CCCO1 9394533 XQURZTHKBRPICV-KRWDZBQOSA-N 455.555 3.598 0 40 JHAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2cccnc2)[C@@H]1C(=O)OCc1ccccc1 9556734 LRYVBAYFBKDOPU-CDILPITASA-N 473.525 3.608 0 40 JHAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1cccc(NS(=O)(=O)c2ccccc2)c1 9714763 XIIKSUIELVVWNY-UHFFFAOYSA-N 478.486 3.561 0 40 JHAB Cc1ccc(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1NC(=O)c1ccco1 9884546 NGXROJPLGRGAOB-HXUWFJFHSA-N 452.532 3.670 0 40 JHAB CCc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300882 LWHBLXGDKPQOGE-UHFFFAOYSA-N 462.612 3.693 0 40 JHAB CN(C)C(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1 10515353 NTACKDUWOWXCSI-UHFFFAOYSA-N 462.163 3.714 0 40 JHAB O=C(Cc1csc(NC(=O)c2ccco2)n1)NCc1ccc(COCC(F)(F)F)cc1 11484024 UQBSPCFDWZJORY-UHFFFAOYSA-N 453.442 3.926 0 40 JHAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4cccc(F)c4)c3N)n2)cc1OC 12415434 SSTOZDSAEZRWJO-UHFFFAOYSA-N 484.513 3.699 0 40 JHAB Cc1cc(C(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)c(C)n1CC(F)(F)F 12608485 SRCUIGQHQKMQCU-UHFFFAOYSA-N 492.527 3.740 0 40 JHAB O=C(Nc1ccc(-n2cccn2)nc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 12739115 GVVJIOSZBIAPOF-UHFFFAOYSA-N 494.621 3.685 0 40 JHAB COc1ccc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C)cc1S(=O)(=O)N1CCCCC1 12780872 DPBYGPMJPZVTGC-UHFFFAOYSA-N 485.610 3.836 0 40 JHAB COC(=O)c1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 12792395 ZKKYWDFDUMHQHN-UHFFFAOYSA-N 458.820 3.621 0 40 JHAB COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1F 12904499 YBFPXBQPCOTWPW-UHFFFAOYSA-N 462.587 3.990 0 40 JHAB O=C(CN1CCN(C(=O)Nc2ccccc2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 12996588 JIWPCRJGJVFFRD-IBGZPJMESA-N 463.607 3.852 0 40 JHAB O=C(Nc1ccnn1Cc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 13000800 MQDWREKOBFIGTA-UHFFFAOYSA-N 476.961 3.763 0 40 JHAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1 13055685 IBHOKPADIRHXJO-MRXNPFEDSA-N 484.530 3.689 0 40 JHAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccncc3)n1C1CC1)O[C@H](C)C2 13121101 FGSOUXAVBMLVMV-OAHLLOKOSA-N 465.579 3.806 0 40 JHAB O=C(CCC(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)Nc1ccccn1 13501487 YLNUNSDFZWZAIS-GJZUVCINSA-N 496.583 3.747 0 40 JHAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)n1 13568107 KMLMKNHHLWDDOU-JTQLQIEISA-N 485.422 3.936 0 40 JHAB CC[C@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714677 HBEGBRFTYCKRPF-HXUWFJFHSA-N 470.422 3.887 0 40 JHAB O=C([C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCc2ccccc2C1 14203562 FYKQSZKHYKFXNP-HXUWFJFHSA-N 463.397 3.577 0 40 JHAB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCCCCC1 14249984 QQSKCYAVPUZKTN-UHFFFAOYSA-N 475.699 3.737 0 40 JHAB O=c1c(Cl)c(Cl)cnn1CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 14290068 ZQJWSEYQEOKZJP-UHFFFAOYSA-N 456.683 3.787 0 40 JHAB COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]3C1=O 15905599 XBSGBSZYMURQLQ-JPAWQOSXSA-N 460.408 3.519 0 40 JHAB O=C(CSc1nc(=O)n2ccccc2n1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 16048077 OUWMIGRCXJDKMM-KRWDZBQOSA-N 465.535 3.760 0 40 JHAB Fc1ccccc1-c1nn(CN2CCN(c3ncccn3)CC2)c(=S)n1Cc1ccccc1 16080587 SKVFOQBPRRHVEO-UHFFFAOYSA-N 461.570 3.838 0 40 JHAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3cccc(F)c3)c12 16993123 WTZWKFAYDFTBSR-INIZCTEOSA-N 454.483 3.751 0 40 JHAB C[C@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 17597744 XBONDXAHFMXAPM-FQEVSTJZSA-N 485.540 3.513 0 40 JHAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 19856190 BTRPIPXBMPQTCY-UHFFFAOYSA-N 472.394 3.928 0 40 JHAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 19932947 RKDQJHYRRHOCQW-OAHLLOKOSA-N 459.370 3.991 0 40 JHAB O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20038097 MFQBIEIUBOMUED-UHFFFAOYSA-N 498.988 3.985 0 40 JHAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 22229201 NBSAXNQIYYLXQN-UHFFFAOYSA-N 493.585 3.561 0 40 JHAB COc1ccccc1CNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253672 GLCYJNOLEXZZSY-UHFFFAOYSA-N 484.574 3.609 0 40 JHAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)cc2)cc1 24839590 KIWDTSPMAGRSEP-SFHVURJKSA-N 459.502 3.948 0 40 JHAB Cc1ccc(C)c(OC[C@H](O)CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 27208610 STHYBDSFWBUXDF-OAQYLSRUSA-N 456.974 3.564 0 40 JHAB COc1ccccc1[C@@H](CNC(=O)Cc1csc(NC(=O)c2ccccc2)n1)N1CCCC1 27572573 BLCIXEFMJYDFHC-OAQYLSRUSA-N 464.591 3.900 0 40 JHAB Cc1nc2c(C(=O)Nc3ccc4c(c3)OCO4)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616487 LQYGONNKLUXWKO-HNNXBMFYSA-N 496.570 3.809 0 40 JHAB Cc1nc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)cc2)no1 32810233 ZXCCLNKHHDXGNR-CALCHBBNSA-N 484.578 3.729 0 40 JHAB O=C(c1ccc2c(c1)OCCO2)C1CCN(CC(=O)N(Cc2ccccc2)CC(F)(F)F)CC1 32888426 BRQYQJGDIMNJTR-UHFFFAOYSA-N 476.495 3.944 0 40 JHAB COc1cccc(N2CCN(C(=O)CCc3nnc4ccc(-c5ccc(C)c(C)c5)nn34)CC2)c1 33309495 SBMYFLOXGMDVRI-UHFFFAOYSA-N 470.577 3.698 0 40 JHAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccccc1I 33759383 IGJMIRYHLLMLJH-UHFFFAOYSA-N 467.288 3.984 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 36086265 HUSVNHXBELVUJP-RDTXWAMCSA-N 454.976 3.779 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)cc1Cl 38755235 FAKVOMNVFIXHBK-UHFFFAOYSA-N 495.722 3.931 0 40 JHAB CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccccc1 38756579 FPJSFZMRJVINBC-JOCHJYFZSA-N 466.559 3.921 0 40 JHAB CC(C)[C@@H](NC(=O)CN1CCN(C(=O)N(C)Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 40135410 HHRYSOGAORJXCT-HHHXNRCGSA-N 494.636 3.531 0 40 JHAB Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccc(N2CCCC[C@H]2CCO)nc1 40150254 YGXCAMCOBPCHQU-NRFANRHFSA-N 464.566 3.937 0 40 JHAB O=C(c1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077507 HFQFIYRZLAPGDA-UHFFFAOYSA-N 483.956 3.569 0 40 JHAB COc1ccc(C(C)C)cc1S(=O)(=O)NC[C@@H](C)NS(=O)(=O)c1cc(C(C)C)ccc1OC 54363278 VDKVGVPSEGIDPL-QGZVFWFLSA-N 498.667 3.596 0 40 JHAB CCOc1ccc(OCC)c(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3sccc32)c1 57426697 ORQYJJQRMOZLBL-UHFFFAOYSA-N 459.568 3.707 0 40 JHAB Cc1nn(Cc2ccccc2)c2ncc(NC(=O)C(=O)NCCCCOc3ccc(F)cc3)cc12 58100666 AMQXPLZYKVMHEC-UHFFFAOYSA-N 475.524 3.841 0 40 JHAB CC[C@]1(c2ccc(NC(=O)c3ccc(CSc4nccn4C)o3)cc2)CCC(=O)NC1=O 59988826 UOSVYXKZAWLWOM-HSZRJFAPSA-N 452.536 3.642 0 40 JHAB Cc1cc(=O)c(C(=O)N[C@H](C)CN2C[C@@H](C)C[C@H](C)C2)nn1-c1ccccc1C(F)(F)F 60015895 FSLPRWVLGXBJGR-HRCADAONSA-N 450.505 3.656 0 40 JHAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 67291046 FYWALNRJESEYBW-UHFFFAOYSA-N 475.526 3.913 0 40 JHAB O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)NCc1cccc(Cl)c1 71282137 NZIDWOPZBQSNGK-UHFFFAOYSA-N 450.970 3.672 0 40 JHAB CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(C(F)(F)F)cc3)cc2C1 77200779 LGLNRDROPYZMPG-UHFFFAOYSA-N 476.542 3.745 0 40 JHAB Cc1cc(=O)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(N2CCN(c3ccccc3)CC2)n1 90610165 JZGPSNFZWJLZOI-UHFFFAOYSA-N 471.483 3.536 0 40 JHAB Cc1oc(-c2cccs2)nc1CC(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 98003833 FDAHFLQEHKYVDP-VXLYETTFSA-N 497.554 3.835 0 40 JHAB Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n(C)c12 100821267 BWUFXAUGWCIHDO-VBPMHHAGSA-N 457.621 3.956 0 40 JHAB COCCCn1c(CN2CCN(c3ncccn3)CC2)cs/c1=N/c1cccc(Cl)c1 101560046 HZPFVKCNEVQWAW-XTCLZLMSSA-N 459.019 3.584 0 40 JHAB Cc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)cc1Cl 108988770 VGRLUUJNMUOKJV-UHFFFAOYSA-N 461.950 3.619 0 40 JHAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 222706687 IZOZTRJLEFUHJQ-UHFFFAOYSA-N 480.586 3.874 0 40 JHAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc(Br)cc1 223591597 DBRHKXBZTBUNEU-UHFFFAOYSA-N 477.380 3.564 0 40 JHAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1C(=O)N1CCOCC1 223709379 ZPYQMUAAMTZFME-UHFFFAOYSA-N 492.663 3.536 0 40 JHAB COc1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1C(=O)N1CCCCCC1 224036149 AXYHPKRHKQWKOV-UHFFFAOYSA-N 466.987 3.722 0 40 JHAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224097808 GVTPXYHIZOOQMV-HXUWFJFHSA-N 491.629 3.561 0 40 JHAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c1 224147143 YOBMDGCEIMKNLK-UHFFFAOYSA-N 487.622 3.896 0 40 JHAB COc1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 224163857 ICSMBOLVRYCCNE-UHFFFAOYSA-N 450.988 3.742 0 40 JHAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224672540 ZAFWIUMBMYRCNB-JOCHJYFZSA-N 499.677 3.954 0 40 JHAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 224679619 VCTAGZGJKOQVNY-UHFFFAOYSA-N 469.651 3.531 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1 225461829 KDYNOMPTLKRYAI-CYBMUJFWSA-N 484.188 3.754 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225574412 WZUPPKNYZNDCKZ-UHFFFAOYSA-N 474.579 3.618 0 40 JHAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1cccc(Cl)c1 225767755 YVCYQXSZYJFICW-HXUWFJFHSA-N 471.044 3.943 0 40 JHAB CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)s1 225810047 PNCSNJXBZQOMQX-UHFFFAOYSA-N 472.633 3.606 0 40 JHAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 225855930 XZJTYHPTVNXMAG-UHFFFAOYSA-N 457.596 3.806 0 40 JHAB CN(C)CC(=O)N1CCC[C@](C)(C(=O)N2CCC(c3cccc(Cc4ccccc4)n3)CC2)C1 257219174 DFWCOVHYNYHBBN-NDEPHWFRSA-N 462.638 3.569 0 40 JHAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260828949 GHWGKCOQACWUCE-RDTXWAMCSA-N 482.986 3.542 0 40 JHAB COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)c1 409061391 ZHQJHEFBGUKACE-NGTVUAHZSA-O 452.893 3.504 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2C)c1 409132970 YUJUPUAJNLSJAS-MRXNPFEDSA-N 481.578 3.522 0 40 JHAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1C 409273306 XAWTYKGQLBSQMB-UHFFFAOYSA-N 468.531 3.624 0 40 JHAB CCc1nccn1CCCOc1cccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)c1 585274895 QYNHTSBQPWGOOH-MHZLTWQESA-N 483.584 3.696 0 40 JHAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(-c2c(F)cccc2Cl)no1 604418880 RGWSBAKNPLQMGT-ULNAFTNLSA-N 484.915 3.688 0 40 JHAB O=C(Nc1nc(O)c2c(n1)CCCC2)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 1597095050 YBFRNPVQSPZQAE-UHFFFAOYSA-N 455.868 3.983 0 40 JHAB O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2F)CC1 631430 UAOWRPRDGVGFJW-UHFFFAOYSA-N 457.502 3.728 0 40 JHAB CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3c(OC)cccc3OC)n2)cc1 797075 UJHBIWMOVPKIMT-UHFFFAOYSA-N 486.532 3.811 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(Cl)cc1 982678 WIYIPGMVHHSYMD-UHFFFAOYSA-N 458.967 3.556 0 40 JHAB CCN(CC)C(=O)c1sc(NC(=O)c2nn(C)cc2Br)c(C(=O)OC(C)C)c1C 998328 RYNGFJBHPXQQNB-UHFFFAOYSA-N 485.404 3.852 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1 3272589 UCHMTHPXLKTZEX-UHFFFAOYSA-N 494.784 3.868 0 40 JHAB CN1CCC(N(C)Cn2nc([C@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1 3282240 FSAWNSHZTKGQLQ-JOCHJYFZSA-N 451.596 3.899 0 40 JHAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3488280 FEGHPLFXNSXHEO-UHFFFAOYSA-N 483.524 3.819 0 40 JHAB CCCCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21 6134475 UWFGJGVAGFWPSV-HLLBOEOZSA-N 452.646 3.517 0 40 JHAB CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 6878349 IIXIGQPLOBHZNS-UHFFFAOYSA-N 456.597 3.931 0 40 JHAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCN(c2ncccn2)CC1 8777508 WCBKVVJCPHDZTE-UHFFFAOYSA-N 458.591 3.510 0 40 JHAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCc1ccccc1 8876220 KLXCOMIUTFPYPO-VRUMLPLGSA-N 479.646 3.925 0 40 JHAB biogenic C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1cccc2ccccc12 9305639 YVYJPALLSWIKJT-KRWDZBQOSA-N 483.565 3.523 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 9323399 RDUODJRXPGLMTD-MDBUFAAASA-N 471.487 3.570 0 40 JHAB Cc1cc(C)cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1 9390426 MTHFJMXCKASZOV-UHFFFAOYSA-N 464.543 3.850 0 40 JHAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccccc3Cl)C[C@H]21 9497171 ILNZLMYBUYXYOJ-LJQANCHMSA-N 461.971 3.644 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)cc1 9526095 ALWHFZILIQRVQH-FQEVSTJZSA-N 495.576 3.965 0 40 JHAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccccc1Br 9562197 KVMXPZUZRCZDOY-UHFFFAOYSA-N 464.319 3.883 0 40 JHAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9592328 FXVKEBWHYDAVAN-UHFFFAOYSA-N 461.550 3.627 0 40 JHAB Cc1cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2c2ccccc12 9613568 ALFNYZRADKSNIQ-UHFFFAOYSA-N 481.603 3.706 0 40 JHAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)CC1 9668466 NTROGTJNBOLCSF-UHFFFAOYSA-N 469.538 3.598 0 40 JHAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9712086 RKWSBGPEUQHDDE-KRWDZBQOSA-N 488.997 3.979 0 40 JHAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(C(=O)c2cccs2)CC1 9872165 HWEFRNVLOYPIKT-UHFFFAOYSA-N 492.630 3.900 0 40 JHAB CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(F)cccc2F)c1 9963952 WFFVTRMVLGGEJW-UHFFFAOYSA-N 491.468 3.927 0 40 JHAB COc1ccccc1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 10076753 ZHYAFTVMGXKKBM-UHFFFAOYSA-N 452.576 3.553 0 40 JHAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(=O)n(Cc4ccccc4Cl)c3)sc2c1 10187888 NNROLIPWAPFVMF-UHFFFAOYSA-N 473.963 3.816 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10357484 WOVXPXCGZQOAIP-QGZVFWFLSA-N 459.612 3.917 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 10440924 PIRAHKYNFGQLEE-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB Cc1nn(CC(=O)Nc2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc21 11102059 VTDFQVAQSMCSDD-UHFFFAOYSA-N 489.395 3.653 0 40 JHAB COc1ccc2c(C)c(CCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1C 11865479 JRPNNSNRNQNOMT-OAQYLSRUSA-N 462.502 3.644 0 40 JHAB biogenic COC(=O)c1sc(NC(=O)CSc2nccn2-c2ccccc2C)c(C(=O)OC)c1C 12603340 RIKNVESMXGPPGO-UHFFFAOYSA-N 459.549 3.855 0 40 JHAB COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)NCCCO)cc1 12946059 FBXDIMLUVLKALP-QNGOZBTKSA-N 454.910 3.878 0 40 JHAB CC[C@@H](CO)n1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2cc(OC)c(OC)cc2c1=O 13017074 JGYFBHYXLVQSBC-HNNXBMFYSA-N 475.542 3.535 0 40 JHAB CCCCNS(=O)(=O)c1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(F)cc3)[nH]c2c1 13075564 FBPGGRLFVXYGHU-ZDUSSCGKSA-N 450.561 3.900 0 40 JHAB O=C(c1ccc(Cl)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 13083160 GAGOMAGQPBZICH-UHFFFAOYSA-N 466.904 3.788 0 40 JHAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(Cc2nnc(-c3ccco3)o2)CC1 13117882 KOKKUNXEYKHEEI-UHFFFAOYSA-N 456.568 3.884 0 40 JHAB CCC[C@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499535 QEUGUULLRKPKLA-HSZRJFAPSA-N 464.570 3.914 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1 13501901 BOAWJLBDXPLTIG-HSZRJFAPSA-N 498.580 3.846 0 40 JHAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504961 XXYJEKRKCYVHQU-VWLOTQADSA-N 476.531 3.920 0 40 JHAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccco1 13506709 KOUQVPXCRDRBQD-XMMPIXPASA-N 463.534 3.998 0 40 JHAB CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507028 BLKZIAMPTWOWJB-OZXSUGGESA-N 495.620 3.941 0 40 JHAB CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1cccs1 13556322 YLZZNGZKQGNYAH-UHFFFAOYSA-N 492.667 3.807 0 40 JHAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 13612761 DHPLKOWHFACWBH-GFCCVEGCSA-N 459.351 3.963 0 40 JHAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(I)cc3)sc2c1 14275675 JWTOBYRFNCHSEW-UHFFFAOYSA-N 496.355 3.986 0 40 JHAB Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)cc1F 15084579 FRYSOQCMSWOERE-UHFFFAOYSA-N 497.530 3.543 0 40 JHAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCCC[C@H]2c2ccc(OC)cc2)c1 15365102 RKHLCCAUBZGVDV-NRFANRHFSA-N 461.536 3.574 0 40 JHAB Cc1cc(I)ccc1NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 15524300 JJPGYQMBKUSKPM-UHFFFAOYSA-N 491.373 3.567 0 40 JHAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)COc3ccc(F)cc3)cc(=O)n21 21797548 AENBGTODDRPUIB-UHFFFAOYSA-N 481.553 3.996 0 40 JHAB COc1cc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc(OC)c1OC 22078921 UJKAMQWRYWQKOE-JOCHJYFZSA-N 478.545 3.866 0 40 JHAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)Nc1ccnn1C1CCCC1 22373589 ITXWBIKQRGHMDY-UHFFFAOYSA-N 452.584 3.504 0 40 JHAB COCCn1c(C)cc(O)c([C@H](c2ccc(SC)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697783 KMRFHQDDCALYBL-VWLOTQADSA-N 480.634 3.537 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)c1C 22788652 KTZJURHJSPSYMG-UHFFFAOYSA-N 484.600 3.729 0 40 JHAB COc1ccc(OC)c(-c2csc(NC(=O)CN3CCN(Cc4ccccc4)CC3)n2)c1 22920711 XFGCUSHANZEYRL-UHFFFAOYSA-N 452.580 3.584 0 40 JHAB Fc1ccc(-c2nnc(SCc3cc(-c4ccco4)on3)n2CCN2CCOCC2)cc1 23982533 AFJCABXFWVFRCL-UHFFFAOYSA-N 455.515 3.957 0 40 JHAB COc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)N1CCCCCC1 32668390 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3.621 0 40 JHAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)cc2)C1 108828656 GEBJXQVMMVFUDR-HSALFYBXSA-N 484.618 3.878 0 40 JHAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1OC 216418896 IDILPWMVUNLLTG-SFHVURJKSA-N 460.596 3.924 0 40 JHAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 222784014 ZGGCVMUVFDFCTG-SFHVURJKSA-N 481.574 3.591 0 40 JHAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1C1CCCC1 223136959 PJYGOVZOSNOBQU-ZEQRLZLVSA-N 453.656 3.920 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223152060 NXPCLHXCYSFNGL-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 223293274 GVHHZYDEMXZMSH-VXKWHMMOSA-N 450.564 3.662 0 40 JHAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223507747 WHJDRGYGBIMGOA-UHFFFAOYSA-N 492.956 3.878 0 40 JHAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 223668727 HYNQBOQUYRDNAZ-NHCUHLMSSA-N 451.504 3.575 0 40 JHAB Cc1ccc(OCCNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 224171648 GPLKYLBWRZDNHH-LJQANCHMSA-N 457.379 3.650 0 40 JHAB C[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224315589 WRCQVEGWOHHIJG-IBGZPJMESA-N 468.575 3.587 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCC(C)CC1 225002669 OKFHLSWGDZDICP-UHFFFAOYSA-N 489.663 3.918 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225144732 FHSFLLNUAIQOLR-RBUKOAKNSA-N 494.057 3.746 0 40 JHAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 225185498 VXTCZTRFYCMRHX-QFIPXVFZSA-N 493.629 3.662 0 40 JHAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C)cc1Cl 225248251 NNFKSKDCFCBEFG-LEWJYISDSA-N 455.971 3.836 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225502416 VWYQWBBPDAHTGS-XUZZJYLKSA-N 487.666 3.792 0 40 JHAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225728774 HKFYRGKRRYUHKN-HSZRJFAPSA-N 487.666 3.710 0 40 JHAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225832748 ZHJSDHAHOWYKJH-SFHVURJKSA-N 487.622 3.579 0 40 JHAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1 225888847 HBKUGFXXEODYPQ-LJQANCHMSA-N 453.660 3.734 0 40 JHAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 226046397 APZYERPXUGKAAT-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)c3ccccc3)CC2)CC1 257242351 ICBIJVZDGVFHGI-UHFFFAOYSA-N 470.013 3.806 0 40 JHAB O=C1O[C@@]2(CCN(C(=O)C3(Cc4ccc(F)cc4)CCOCC3)C2)CN1c1cccc(F)c1 257339360 ZBJJYHOFUIHOEI-RUZDIDTESA-N 456.489 3.932 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 260890339 CHBVPOYGUATUDT-LAUBAEHRSA-N 458.580 3.515 0 40 JHAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 408548410 QZKNBMMNQMFPNB-UHFFFAOYSA-N 479.967 3.765 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1 408561386 IPYCLNGBNDBBEW-UHFFFAOYSA-N 483.908 3.711 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 408658665 JZIHDTCFCHXOKU-CUARHSKXSA-N 472.541 3.909 0 40 JHAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408659532 STBUQICBORRHMJ-CYBMUJFWSA-N 495.757 3.954 0 40 JHAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408668073 QUQWFUWNOIPRGV-YUXAGFNASA-N 458.514 3.718 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1C 408671162 SWSPQWAWDQKVAG-SXSPYAJSSA-N 460.530 3.942 0 40 JHAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3C2=O)s1 408691358 ZMCCNQUSHAOZKE-UHFFFAOYSA-N 472.482 3.596 0 40 JHAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O 409068265 IHAMDMPDJNRTGW-HXJASHHUSA-N 464.499 3.986 0 40 JHAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 409124516 KTHXSMFREQCNNN-OAHLLOKOSA-N 451.976 3.581 0 40 JHAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c1OCC(=O)O 409201838 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JHAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)Nc1cc(C(F)(F)F)ccc1Cl 1985901 FDQFLOKFENKIDR-AWEZNQCLSA-N 454.832 3.889 0 40 JHAB COc1ccccc1CNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2272970 ABLMLSNBEUBIGJ-UHFFFAOYSA-N 467.485 3.823 0 40 JHAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)NCc1cccs1 3248254 CXFBDOOUKQFLKI-UHFFFAOYSA-N 490.990 3.626 0 40 JHAB CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F 3991787 UGOUFIBHZSPYIW-UHFFFAOYSA-N 488.410 3.933 0 40 JHAB COc1ccc([C@H]2[C@@H](C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1 4144351 YCTJMJZFSGZSJA-OZXSUGGESA-N 480.561 3.744 0 40 JHAB CCOC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CCOC)cc1 6599871 YXHQEJBPTAMDEN-UHFFFAOYSA-N 475.592 3.629 0 40 JHAB O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 8661821 VZGPEIXCABANTA-UHFFFAOYSA-N 463.481 3.588 0 40 JHAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)NC2=S)cc1 8815696 ZDDRVENVVWVUIR-JCMHNJIXSA-N 474.586 3.925 0 40 JHAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 8816076 RYVZDZLMQXJSJA-UYAOXDASSA-N 461.628 3.760 0 40 JHAB CCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc1OC 8845410 LEOSZRSEYMVSTR-QFIPXVFZSA-N 457.914 3.689 0 40 JHAB Cc1ccccc1-n1ccnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9126829 HCUUNHSIFSFYNV-UHFFFAOYSA-N 456.593 3.696 0 40 JHAB CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3ccc(C)nc32)cc1 9268074 SUZTYMFUISAMCT-UHFFFAOYSA-N 487.487 3.890 0 40 JHAB Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c1 9404511 RDBXXQZSMVRTSJ-UHFFFAOYSA-N 498.630 3.509 0 40 JHAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 9464554 NMGXFTKJALZRCT-UHFFFAOYSA-N 498.590 3.933 0 40 JHAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(F)c(Cl)c4)n3N)[nH]n2)cc1 9488765 GESOVISSZVJEBH-UHFFFAOYSA-N 457.922 3.881 0 40 JHAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl 9595549 NCFFZDOTZKACKZ-UHFFFAOYSA-N 485.949 3.592 0 40 JHAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1 9665963 XQTJHHAKSVNZLY-AWEZNQCLSA-N 463.303 3.685 0 40 JHAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)ccc1C 9668822 UQMLEYFPRRGTJQ-UHFFFAOYSA-N 464.547 3.547 0 40 JHAB CCOc1cc(C(=O)N2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc(OCC)c1OCC 10166281 TWYDRVOUZBYWIA-UHFFFAOYSA-N 483.613 3.625 0 40 JHAB COc1ccc(N(CCCC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1Cl 10328626 ZCSNBPILXQWWFS-UHFFFAOYSA-N 471.044 3.944 0 40 JHAB COc1cccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3c(c2=O)SCC3)c1 12140641 AVGKHGBDIQKETR-UHFFFAOYSA-N 485.587 3.637 0 40 JHAB COc1ccc([C@H](CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)NC(C)=O)cc1 12270349 BLHWELUCYBTPKK-SFHVURJKSA-N 453.520 3.796 0 40 JHAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1F)c1ccco1 12487675 OODNOEINLGMYHN-XMMPIXPASA-N 475.476 3.832 0 40 JHAB Cc1ccc(CN(C)C(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)c(C)c1 12604045 KVHDSSCVNPGMSS-UHFFFAOYSA-N 482.650 3.956 0 40 JHAB C[C@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1)c1ccccc1 12729691 PYGUYWZTXBWZKW-OAQYLSRUSA-N 484.666 3.745 0 40 JHAB COc1cc(CC(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc(OC)c1OC 12770429 MWNIBNIXMWYWRT-CALCHBBNSA-N 476.595 3.845 0 40 JHAB CC(C)CN(Cn1nc(-c2ccc(Br)cc2)oc1=S)[C@@H]1CCS(=O)(=O)C1 12792297 YWAAYDLEUOQJPD-OAHLLOKOSA-N 460.419 3.738 0 40 JHAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1 12920097 WHNITCIZOGLCJH-OAQYLSRUSA-N 491.573 3.540 0 40 JHAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1cc(C)cc(C)c1 13120986 LXXNFZJWKHNFMT-UHFFFAOYSA-N 469.596 3.922 0 40 JHAB CC[C@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496009 FIARSJWSORNGBO-HSZRJFAPSA-N 460.582 3.515 0 40 JHAB CCOC(=O)C1=C(C)Oc2ncn3nc(-c4cccnc4)nc3c2[C@@H]1c1ccc(OC)c(OC)c1 13573379 WCQARQIWUDGTQX-HXUWFJFHSA-N 473.489 3.565 0 40 JHAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCN(Cc4ccccc4)CC3)cn(C3CC3)c12 13630070 UDMQWKZPNXRNMH-UHFFFAOYSA-N 453.489 3.581 0 40 JHAB Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1C 13856750 AAMPOGZAQHGTMR-FQEVSTJZSA-N 450.535 3.520 0 40 JHAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 13881038 OOGUWAWHHBHYNE-XDHOZWIPSA-N 454.504 3.612 0 40 JHAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 14010189 MJDWYTAESYIHNW-BKUYFWCQSA-N 475.476 3.945 0 40 JHAB COc1cc(C[C@@H]2CC(CNCc3cccc(C(F)(F)F)c3)=NO2)c(OC)c2c1OCO2 15081362 SCRYRIVBFXEFRW-QGZVFWFLSA-N 452.429 3.929 0 40 JHAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)s2)cc1 15882686 BKMFVNWQYYNTBK-UHFFFAOYSA-N 475.552 3.939 0 40 JHAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccccc2)N(C)C)ccc1C 15918958 VFTKFPCIPGMPKX-QFIPXVFZSA-N 467.591 3.837 0 40 JHAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16033787 MKODSBVKUGTKGO-DDOIHHOZSA-N 474.319 3.872 0 40 JHAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 16044576 HIIZYMVLOJDINX-QGZVFWFLSA-N 484.574 3.954 0 40 JHAB COC[C@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 19938100 BIBQXJPOGOARIO-NRFANRHFSA-N 482.602 3.920 0 40 JHAB O=C(O)c1cccc(NC(=O)c2cc(I)ccc2I)c1 20139292 ZARYVNJOCMXCKI-UHFFFAOYSA-N 493.038 3.846 0 40 JHAB Cc1nnc2sc(-c3ccc(CNC(=O)COc4ccc(Br)cc4)cc3)nn12 20427338 BYZMIRISBMWNQU-UHFFFAOYSA-N 458.341 3.619 0 40 JHAB C[C@@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 21623286 ZNQRZJWVYGICOL-LLVKDONJSA-N 458.341 3.924 0 40 JHAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1 22514954 XDSWEHXDQLIIFE-SFHVURJKSA-N 454.552 3.917 0 40 JHAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)cs1 22522568 JGXQNJNZRIOSFQ-HNNXBMFYSA-N 463.515 3.864 0 40 JHAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 22569013 LMKJVUDEOPXZBG-UHFFFAOYSA-N 461.499 3.631 0 40 JHAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)c(OC)c1 22767514 YZVJASOIKGGTRQ-NRFANRHFSA-N 458.605 3.843 0 40 JHAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 22920153 HOMYAHGTCQRRCA-AQNXPRMDSA-N 493.677 3.835 0 40 JHAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 24866974 ROYCMYSDEOYOEY-KRGUIMPISA-N 456.558 3.695 0 40 JHAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 24974749 CQWADOKNJVSODS-UHFFFAOYSA-N 454.470 3.963 0 40 JHAB O=C(NOCc1ccccc1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 25038760 FVRSLPZEJMKCHO-UHFFFAOYSA-N 457.596 3.713 0 40 JHAB COc1cccc(Cn2nc(C)c(NC(=O)c3ccn(Cn4nc(C)c(Cl)c4C)n3)c2C)c1 28231091 IYFRBAWYOVTWDQ-UHFFFAOYSA-N 467.961 3.978 0 40 JHAB Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 28609470 QLELTWRDECLKNM-KRWDZBQOSA-N 459.340 3.596 0 40 JHAB COc1ccc(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1OC 29796415 VECYXWGCNISKTQ-UHFFFAOYSA-N 455.536 3.752 0 40 JHAB COc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 30866159 WBKOZSZBIZOGCW-UHFFFAOYSA-N 454.548 3.801 0 40 JHAB O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c[nH]c2c1 31818578 KKORHHKUHOKNLB-QHCPKHFHSA-N 484.940 3.573 0 40 JHAB COc1ccc(-c2cc(C(=O)Nc3c4c(c(OC)c5c3OCO5)CN(C)CC4)no2)cc1Cl 32124081 CUUZANCJRFJVCI-UHFFFAOYSA-N 471.897 3.981 0 40 JHAB biogenic C[C@@H](SCC(=O)Nc1ccc2c(c1)OCCCO2)c1nc(N)nc(Nc2ccccc2)n1 32854169 YYPURDUOQSNALT-CQSZACIVSA-N 452.540 3.792 0 40 JHAB COc1ccc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 32869242 FFKNPSVQCRVEKX-IAGOWNOFSA-N 485.606 3.506 0 40 JHAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3ccc4ccccc4c3)c2)C[C@@H](C)O1 32876710 YGGZIZMBBVPRLZ-GUDVDZBRSA-N 496.585 3.822 0 40 JHAB COc1cccc([C@H](CNC(=O)c2sc3nc(CSC)[nH]c(=O)c3c2C)N2CCCC2)c1 32988471 FLQITRISQHDTRL-KRWDZBQOSA-N 472.636 3.732 0 40 JHAB O=C(Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)ccc1=O)Nc1ccc2c(c1)OCO2 33293198 RBCFOOJGGUIVFG-UHFFFAOYSA-N 450.838 3.586 0 40 JHAB O=C(NCc1cccc(Br)c1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 33296778 QSJRIFCMSQOSPE-UHFFFAOYSA-N 469.339 3.798 0 40 JHAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2ccc(C)c(C)c2[nH]c1=O 35313573 RYNJOXBBOQGSHG-DEOSSOPVSA-N 481.618 3.631 0 40 JHAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)NCc2ccco2)CCN(Cc2ccccc2)C3)cc1 35456390 WSPRMEJQZLEBEB-UHFFFAOYSA-N 468.557 3.686 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(F)c1 36365292 GZKAHHHUHBJDCV-NRFANRHFSA-N 454.458 3.532 0 40 JHAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cnn(-c2ccc(Cl)nn2)c1C(F)(F)F 36396833 INKSHYJKLLFXJX-UHFFFAOYSA-N 492.889 3.891 0 40 JHAB CCN1CCN(c2ccc(CNC(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)cn2)CC1 40118611 BMUABYSMAOGRMI-UHFFFAOYSA-N 491.661 3.719 0 40 JHAB COc1ccc(CN(C)C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 44903071 HVFDBFLGGOEQOK-UHFFFAOYSA-N 468.575 3.866 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2ccc(Br)cc23)c1 57093659 OHQKKBISFSUHKK-UQNRQAKVSA-N 488.382 3.887 0 40 JHAB CCOC(=O)CCN(Cc1cccnc1)S(=O)(=O)c1ccc(OCc2ccccc2)cc1 58166346 MUZQEZGVGSIOIV-UHFFFAOYSA-N 454.548 3.805 0 40 JHAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3-c3nc(=O)c(-c4ccc(C)cc4)nn3[C@@H]21 69701052 KETVYQLBBWNLJW-VWLOTQADSA-N 452.470 3.819 0 40 JHAB C[C@]1(c2ccccn2)NC(=O)N(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)C1=O 70016570 MRPSJOPVQXMLKD-WXTAPIANSA-N 483.484 3.566 0 40 JHAB O=C(NCCC1=CCCCC1)C1CCN(C(=O)[C@H](C(=O)c2ccccc2)n2ccccc2=O)CC1 199428135 SCVKOLDXTYWFRM-VWLOTQADSA-N 475.589 3.518 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222481644 YFDDSUUHGMEPEK-YADARESESA-N 493.604 3.794 0 40 JHAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)cc1C 222680759 GAULXJSLWZFJKE-UHFFFAOYSA-N 452.532 3.909 0 40 JHAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1 222798180 OYPWFVSFBFQFID-UHFFFAOYSA-N 482.558 3.919 0 40 JHAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222842953 YXEGCMWHBFRQTA-INIZCTEOSA-N 498.020 3.577 0 40 JHAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223373351 SUCZDBOSFOOOPE-OAQYLSRUSA-N 494.057 3.828 0 40 JHAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224143268 CFURENRSYAFHFU-DEOSSOPVSA-N 454.567 3.949 0 40 JHAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224514627 GEEYLIMBJRMRKZ-QHCPKHFHSA-N 490.069 3.794 0 40 JHAB C[C@@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC[C@@H]2CCCO2)n1 225908563 UQJFJBGSWALVTE-IRLDBZIGSA-N 495.697 3.647 0 40 JHAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 226011143 XGXIDZYGCXJCJA-UHFFFAOYSA-N 484.574 3.566 0 40 JHAB CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4ccc(C)cc4OC(C)(C)[C@H]3C[C@@H]2C1 257209135 BPECRKDWNXIPRA-NYNYZPKWSA-N 472.626 3.781 0 40 JHAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)n1 257220174 DJVZVAYPLBFECM-SFHVURJKSA-N 458.518 3.750 0 40 JHAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2nccnc2-c2nccn2C)ccn1 257301604 RZCPBRQAPWNOQT-NRFANRHFSA-N 454.534 3.849 0 40 JHAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)c(C)c1 408616161 WQEGDAKMDVRDEU-HXUWFJFHSA-N 475.545 3.892 0 40 JHAB CC(C)COC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1 408663758 OPUZHCYYDFDZTL-SFHVURJKSA-N 454.523 3.639 0 40 JHAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)cc1 408666473 PTUVIYCEOZDQKE-LEOXJPRUSA-N 458.514 3.663 0 40 JHAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 408670142 WSLQCUPBNPHVRG-CYBMUJFWSA-N 451.306 3.927 0 40 JHAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408674123 YKZKNDLVKSXXDL-QCWVNVONSA-N 470.525 3.573 0 40 JHAB COC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c2ccccc21 408932529 CZMCTNPIWZJHCH-JAIQZWGSSA-N 463.515 3.798 0 40 JHAB CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)C1 408974864 HSCWJVYYTMMXNH-KRWDZBQOSA-N 490.585 3.818 0 40 JHAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409106853 OVEOBPHEQWBRIZ-QFVBLGFASA-N 496.032 3.766 0 40 JHAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(C(C)C)no3)CCO2)C1=O 643556937 PEIBOHGQFHLWNF-AREMUKBSSA-N 469.582 3.663 0 40 JHAB CCn1c(=O)oc2cc(NC(=O)CN3[C@H](c4ccc(F)cc4)C[C@]4(C)NC(=O)CCCC[C@H]34)ccc21 2037845588 DMBYRPHOYHLQBC-MYIHVTGJSA-N 494.567 3.957 0 40 JHAB O=C(Nc1ccc(F)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 1335865 ZIDNZVJZZUABPO-LJQANCHMSA-N 453.470 3.652 0 40 JHAB O=C(NCc1ccco1)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1339449 YGYOXSDMMNBVMH-VWLOTQADSA-N 484.491 3.649 0 40 JHAB O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)NC2c3ccccc3Oc3ccccc32)cc1 1865485 ZXPKGRJTKXIBIS-UHFFFAOYSA-N 452.488 3.664 0 40 JHAB Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1 2025330 ZXZVHPMHBVXBMC-JPYJTQIMSA-N 455.514 3.784 0 40 JHAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1 2680703 CGBQQBIRRHIPQI-FBHQFGEZSA-N 464.612 3.909 0 40 JHAB CCOC(=O)N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)CC1 3012705 FEKORJACWZWZLU-QZTJIDSGSA-N 465.476 3.766 0 40 JHAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccco2)sc(C)c1Cc1ccc2c(c1)OCO2 3239782 UIDBTDVCAMSXEV-UHFFFAOYSA-N 471.487 3.941 0 40 JHAB COc1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c(OC)c1 3295576 FREDTZPGSWYXGP-UHFFFAOYSA-N 487.541 3.781 0 40 JHAB C[C@@H](Sc1nc(-c2ccccc2)cs1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3386817 GJBQNWCEJMUOET-MRXNPFEDSA-N 489.644 3.950 0 40 JHAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c(c2=O)SCC3)c1 3632785 DMCUIODFKIGBFS-UHFFFAOYSA-N 469.588 3.937 0 40 JHAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCC(C(=O)OCC)CC1 4326634 NOCYTWBWMGOMSP-UHFFFAOYSA-N 494.386 3.711 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3nnc(C(F)(F)F)s3)nnc2-c2ccncc2)cc1 6157277 UCWGIYMMUFWJGH-UHFFFAOYSA-N 493.496 3.939 0 40 JHAB COc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OCC(=O)O 8811885 PGRMZSMMGOSHBX-DNTJNYDQSA-N 474.682 3.540 0 40 JHAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)cc1 8879714 DRBSSHCGSWMJOO-UHFFFAOYSA-N 481.574 3.728 0 40 JHAB CC[C@H](C)Cc1c(C)sc2nc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c12 8982783 GSPUTXDYGVSSAU-WCQYABFASA-N 494.664 3.648 0 40 JHAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 9009653 XODFYRCWUHBHQB-UHFFFAOYSA-N 454.317 3.958 0 40 JHAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(F)c(F)c1F 9055746 CPCYETNDGVFEMS-UHFFFAOYSA-N 454.360 3.700 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1cccs1 9127083 ABJNAKSUSRYFHC-UHFFFAOYSA-N 497.577 3.991 0 40 JHAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc1 9203803 MWHIPINIXOLIGF-UHFFFAOYSA-N 469.519 3.715 0 40 JHAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9412866 HDRZHTRNOXFAFY-VWLOTQADSA-N 459.458 3.613 0 40 JHAB CNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OC 9426049 XKLVPZGUUFNDIS-UHFFFAOYSA-N 458.923 3.740 0 40 JHAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cc(Cl)cc(Cl)c1 9632553 CLXBRKBCKABXPR-UHFFFAOYSA-N 457.335 3.573 0 40 JHAB Cc1oc2cc(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2c(=O)c1-c1ccccc1 9638968 PJKASNBDLSNGJN-UHFFFAOYSA-N 472.497 3.725 0 40 JHAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)[C@@H]1C 9663504 ZILXKIAIXPUGKG-JXXFODFXSA-N 471.019 3.612 0 40 JHAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)C2=O)c1 9691077 KEBSPKXDVKHRPS-MHZLTWQESA-N 489.528 3.540 0 40 JHAB O=c1cc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)nc2sccn12 9729573 AJSCLJJEZRZVAZ-UHFFFAOYSA-N 456.572 3.754 0 40 JHAB O=C(Nc1nc(CN2CCCC2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9883828 MDLKSBUYNBNDLU-UHFFFAOYSA-N 482.631 3.738 0 40 JHAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O 9949457 QSTXMXNNGURPED-GDLZYMKVSA-N 499.567 3.876 0 40 JHAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 9986376 WXHVYDHATWNTHT-UHFFFAOYSA-N 457.939 3.852 0 40 JHAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 10219228 RTQACSGSMUUOTP-KDOFPFPSSA-N 456.593 3.662 0 40 JHAB COc1ccc(CCNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1OC 10329615 DXNFPQCCJNVVTL-UHFFFAOYSA-N 482.602 3.951 0 40 JHAB CSCC[C@H](C(=O)NCc1c(C)nn(Cc2ccccc2)c1C)N1C(=O)c2ccccc2C1=O 10903696 JVTZJDIBGYXZEG-HSZRJFAPSA-N 476.602 3.582 0 40 JHAB CCOCCCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc(C)c(C)c2c1=O 11124023 BCSGCVVDHUROBW-WMLDXEAASA-N 494.683 3.998 0 40 JHAB CCn1c(COC(=O)c2cc(O)nc3ccccc23)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 11458791 LBXWQOUVCUXSFP-UHFFFAOYSA-N 494.573 3.842 0 40 JHAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(C)o2)c(C)c1 12480027 DDXSYTGEDAEIFA-NRFANRHFSA-N 497.621 3.893 0 40 JHAB COc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12526061 FNNBZWCFRJAUCF-SUMWQHHRSA-N 483.384 3.556 0 40 JHAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)n2)cc1 12548475 ZVGLLWIVHCCARC-UHFFFAOYSA-N 465.940 3.859 0 40 JHAB Cc1ccc(NC(=O)CCCOc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 12678629 NKHIBCQBYMQFQI-UHFFFAOYSA-N 497.411 3.576 0 40 JHAB COc1ccc(C(=O)N(c2ccc(F)c(Cl)c2)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1OC 12706069 ZGDHGMYWWXTOPD-WMLDXEAASA-N 464.921 3.827 0 40 JHAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 12707263 SZJMJJDCWBHDFA-UHFFFAOYSA-N 452.555 3.921 0 40 JHAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12788584 VFNJHGJICUYMJO-PUAOIOHZSA-N 480.565 3.999 0 40 JHAB COc1ccccc1NS(=O)(=O)c1ccc(OS(=O)(=O)c2cccc(Cl)c2)c(C(=O)O)c1 12798521 PDDAZBBDYCEORH-UHFFFAOYSA-N 497.934 3.615 0 40 JHAB C[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O 12801601 VLHNKENMCJSMJN-GOSISDBHSA-N 470.245 3.874 0 40 JHAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12902625 GTCJBZXABASMLI-UHFFFAOYSA-N 477.945 3.600 0 40 JHAB COc1ccc(CCN2C(=O)CC(=O)N=C2SCC(=O)c2cc(C)c(C)cc2C)cc1OC 12922627 HCMWAZYVPAUCEL-UHFFFAOYSA-N 468.575 3.903 0 40 JHAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c(C)c1 12981245 BFCYJJPICQMKRH-IBGZPJMESA-N 457.596 3.543 0 40 JHAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13030789 DEFIKDTWHLRRPB-VWLOTQADSA-N 474.540 3.902 0 40 JHAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13083582 GSKGJKDAKMKGQV-INIZCTEOSA-N 466.904 3.788 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 13097836 CNIKGNCZZRZQJT-NDEPHWFRSA-N 499.523 3.522 0 40 JHAB C[C@@H](Sc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1)C(=O)N1CCCC1 13134325 ZMYSYFKAJPESLK-GOSISDBHSA-N 498.674 3.560 0 40 JHAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1sc2cc(F)ccc2c1Cl 13137737 NRYLQHXOYFDCNF-UHFFFAOYSA-N 454.932 3.967 0 40 JHAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCN(c2cccc(OC)c2)CC1 13504205 NZPJJUHXDBMHNM-DEOSSOPVSA-N 480.613 3.756 0 40 JHAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)[C@@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1 13552065 QAFXDDBDHYYXRG-CYBMUJFWSA-N 458.353 3.716 0 40 JHAB Cc1c(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13624708 OPKCEXWIHDGVGQ-KRWDZBQOSA-N 483.517 3.842 0 40 JHAB COc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 13677438 LIPPCZPQNDPESA-NRFANRHFSA-N 458.923 3.944 0 40 JHAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1 13786248 DVFDZGNNIGZQTM-CBPAOYKXSA-N 466.562 3.936 0 40 JHAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)c1 14083523 QOVVAUXBVUUSJC-KRWDZBQOSA-N 464.543 3.827 0 40 JHAB CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N1CCN(c3cccc(Cl)c3)CC1)C2 14540796 UEUSOYVHVCGDDF-NRFANRHFSA-N 488.101 3.815 0 40 JHAB CN(Cc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14750549 JIWXOZYMHAGQTO-OAHLLOKOSA-N 466.390 3.813 0 40 JHAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1OC 15306956 MPDHRTUYKCJZMI-UHFFFAOYSA-N 487.405 3.728 0 40 JHAB CCOC(=O)C1=C(CN2CCC[C@H]2c2nc3ccccc3s2)NC(=O)N[C@@H]1c1ccco1 15452307 IAAQJSJJQAVYBC-OXJNMPFZSA-N 452.536 3.898 0 40 JHAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15653368 KDOCTDIMEICBLT-UHFFFAOYSA-N 457.379 3.719 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1 19818277 MTLPCNUZPYPATD-FCHUYYIVSA-N 481.549 3.921 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCN(Cc3ccccc3)CC2)cc1 19856921 ZUIXRONWPQKLBR-UHFFFAOYSA-N 463.603 3.778 0 40 JHAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 19868393 UYYNSNQIKQDOAA-UHFFFAOYSA-N 496.460 3.884 0 40 JHAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007128 GNIHECNJEAKNRG-NRFANRHFSA-N 454.548 3.541 0 40 JHAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1 20018661 LXFFJZPVAWIMCU-AWEZNQCLSA-N 454.951 3.766 0 40 JHAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1OC 20493857 LBRDVIXKRXXHMV-SFHVURJKSA-N 484.574 3.785 0 40 JHAB COc1ccc(-c2nc3ncc4c(=O)n(CCc5c[nH]c6ccc(OC)cc56)ccc4n3n2)cc1 20674492 WRJUQJDHZHNCND-UHFFFAOYSA-N 466.501 3.847 0 40 JHAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OC)cc2OC)CC1 21596109 IEONCSZMJOUDBR-UHFFFAOYSA-N 491.013 3.543 0 40 JHAB Cc1cc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)ccc1F 22851673 UZKJBCSMJUDWJV-XMMPIXPASA-N 497.592 3.705 0 40 JHAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN(Cc3nc4ccccc4s3)CC1)C2=O 22919497 FVXVIZWGFXWYDB-BXKMTCNYSA-N 455.628 3.508 0 40 JHAB CCCCCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2OC)c1 24582773 CPXUTWNZVYETID-UHFFFAOYSA-N 461.584 3.851 0 40 JHAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)C[C@H]1COc2ccccc2O1 24653697 AVOQJLWALIZZTK-IBGZPJMESA-N 486.524 3.794 0 40 JHAB CNC(=O)[C@H]1CN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc2O1 24986298 IKQNERMOYJUNMZ-GOSISDBHSA-N 482.890 3.510 0 40 JHAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c(C)c1 32639976 YMGNFJFILLQULH-LEWJYISDSA-N 457.621 3.634 0 40 JHAB O=C(N1CCN(c2ccccc2)CC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 32975842 PNIBLEJUWXERNY-UHFFFAOYSA-N 489.641 3.758 0 40 JHAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)C2=O)o1 33758521 AQKRHSZJRCVJHY-YBFXNURJSA-N 480.448 3.886 0 40 JHAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 33937394 SMNHLSIXSGXQSP-IFMALSPDSA-N 494.596 3.708 0 40 JHAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)c(Br)cc1OCc1ccccc1Cl 38268192 LZWNQYYAGCGBKB-OAHLLOKOSA-N 463.719 3.866 0 40 JHAB COc1ccc(CNC(=O)CCNC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41155343 FTISNFAEYWNLBT-UHFFFAOYSA-N 470.982 3.867 0 40 JHAB O=C(CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12)Nc1ccc(F)cc1 46047945 AWVBBOJHXYPRPJ-UHFFFAOYSA-N 474.315 3.513 0 40 JHAB CCC[C@H](CNC(=O)c1ccc(OC)c(OCC)c1)NC(=O)c1ccc(OC)c(OCC)c1 58263865 NXYLPGZDSYWEMC-LJQANCHMSA-N 458.555 3.830 0 40 JHAB COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 64557786 GMQHNMKQVGRABU-HXUWFJFHSA-N 467.474 3.944 0 40 JHAB COc1ccc([C@H](C)NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1 67673509 LVFFHKUHCGOJGW-HNNXBMFYSA-N 483.977 3.812 0 40 JHAB CCCCOC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)cc1 71328298 HOGNKYKZXWSHHP-UHFFFAOYSA-N 475.505 3.659 0 40 JHAB Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)sc3nc12 95101186 XTJTZRUGUALVPA-UHFFFAOYSA-N 497.583 3.727 0 40 JHAB COc1ccc(C(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)cc1 95474279 JHAFBHBLAQWAPI-LOSJGSFVSA-N 458.514 3.613 0 40 JHAB COc1ccc(OC)c([C@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)c1 102810704 ZEZANUCJTQUDTB-GOSISDBHSA-N 454.870 3.789 0 40 JHAB Cc1ccc(CNC(=O)C2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1F 107636566 SRSAKORVHKOXGB-UHFFFAOYSA-N 483.628 3.712 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccccc2)c1 108011833 REJAYHFXEQKMHW-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1 138897456 OTZVCPXBFSFIIP-FQEVSTJZSA-N 466.534 3.795 0 40 JHAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 222680333 HKJIFPQTRYJRRB-KRWDZBQOSA-N 482.558 3.783 0 40 JHAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223011812 IIAREJZRCBVBAI-NRFANRHFSA-N 487.666 3.657 0 40 JHAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)s1 223297996 AORHICTWQQQRQI-UHFFFAOYSA-N 478.571 3.719 0 40 JHAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223761203 IEHJFYCTUXIMSK-JOCHJYFZSA-N 494.057 3.830 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224324400 NPPZLGKACNMKRB-OAQYLSRUSA-N 494.057 3.612 0 40 JHAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224533063 XNSIWJWKSVFYII-HSZRJFAPSA-N 487.666 3.649 0 40 JHAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 224646678 UCDSVTJKMICYKM-HXUWFJFHSA-N 456.564 3.575 0 40 JHAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225263280 BZKNJAFNEQJGOV-NRFANRHFSA-N 498.020 3.579 0 40 JHAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1 225277341 ARUKBJWNXSSLBA-JOCHJYFZSA-N 480.586 3.839 0 40 JHAB O=C(NCCSCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 225467641 NRVGGNVVTNRULO-UHFFFAOYSA-N 453.029 3.790 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3cccc(OC(C)C)c3)CC2)cc1 225480220 XTQGMPVHVVFFGX-UHFFFAOYSA-N 458.624 3.932 0 40 JHAB O=C(NCCSCc1c(F)cccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505970 UDLFGBOWXTVQAJ-INIZCTEOSA-N 471.019 3.929 0 40 JHAB Cc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225530716 DUIRUGWYBJIDCK-NRFANRHFSA-N 487.666 3.826 0 40 JHAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 225589538 DPXXNSDLCDYWHM-AREMUKBSSA-N 476.573 3.777 0 40 JHAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccc(F)cc3F)C2)CC1 257221197 DNXZKDSNWOAOPM-AREMUKBSSA-N 489.538 3.569 0 40 JHAB CC(=O)N[C@H](C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1)[C@@H](C)OC(C)(C)C 257288733 PVKLVULNENVUQN-QLBPVWSMSA-N 472.626 3.861 0 40 JHAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260981927 ODVZSWSKMRGYKE-HXUWFJFHSA-N 487.666 3.655 0 40 JHAB CCc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(C)cc1 408574837 LSKRDQHJNCKEPO-UHFFFAOYSA-N 463.559 3.738 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2CCCCC2)c1 408586950 AIAHYDOMNILWFB-UHFFFAOYSA-N 490.578 3.662 0 40 JHAB Cc1ccc(N(Cc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)S(C)(=O)=O)cc1C 408616357 XYKIROYXXPRTMO-UHFFFAOYSA-N 463.559 3.869 0 40 JHAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408645432 USNQQSZVMQTBPQ-YHYVQYDKSA-N 476.529 3.642 0 40 JHAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408670122 XEFRQQFMQZKESE-GKIWIXTESA-N 482.920 3.846 0 40 JHAB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccnc3)c2=O)=N1 409037730 YSRJKWQZQHXBTA-PZDOZLBDSA-N 498.004 3.636 0 40 JHAB C[C@@H](Cc1ccc(F)cc1)NC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 618017754 PAEOKRQVSMEMKF-QFIPXVFZSA-N 495.639 3.877 0 40 JHAB Cc1ccccc1C(=O)N1CCC2(CC1)[C@@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549167234 MPUPRYISYRKNBP-XMMPIXPASA-N 459.590 3.850 0 40 JHAB CCOc1ccc2nc(NC(=O)CN3CCC[C@](O)(COc4ccccc4)CC3)sc2c1 2037916153 RNMBCWGHQZSYLX-XMMPIXPASA-N 455.580 3.930 0 40 JHAB O=C1N[C@@H](Cc2ccccc2)COCCCCN(C2CCOCC2)CCOc2ccccc21 2037989082 UWNKJXXROIJOEV-QHCPKHFHSA-N 452.595 3.698 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 857045 WRNHNUUFYGYXKZ-UHFFFAOYSA-N 486.546 3.555 0 40 JHAB O=C(Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NS(=O)(=O)c1ccc(F)cc1F 1421845 AMKJMCQPPQFDDR-UHFFFAOYSA-N 458.368 3.951 0 40 JHAB Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccc4ccccc34)cc2)no1 2551575 NGHJXBYUEDGQLV-UHFFFAOYSA-N 480.571 3.993 0 40 JHAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 3261959 XZYCWXZZUDUXIV-INIZCTEOSA-N 458.729 3.978 0 40 JHAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccccc2NC(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 3266816 LZKIWELZYFLGPF-KRWDZBQOSA-N 488.500 3.514 0 40 JHAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)c1 3632641 KRYBXNCYJGHIEE-UHFFFAOYSA-N 465.510 3.969 0 40 JHAB CCOc1c(OC)cc([C@@H]2c3cc4c(c(OCC)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc1OC 4777976 NXYKCHNYALSBOK-IFZYUDKTSA-N 456.491 3.707 0 40 JHAB CCOC(=O)c1c(NC(=O)CC)sc2c1CCC(Br)(Br)C2=O 8453908 BXKUTFSCBIFNGX-UHFFFAOYSA-N 453.152 3.888 0 40 JHAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2nccn2C)c1 8719721 BQHFNOKXXUOIOG-GOSISDBHSA-N 455.458 3.524 0 40 JHAB COc1ccc(N(Cc2cccs2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 8755617 SJDLEWGCFREKTM-UHFFFAOYSA-N 486.615 3.933 0 40 JHAB COc1ccc(NC(=O)COc2ccccc2C(=O)NCc2cn3ccccc3n2)cc1Cl 8778721 CAJSNWSQLFCZFB-UHFFFAOYSA-N 464.909 3.944 0 40 JHAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 8780224 MBZZFEVNIDBWBI-PXNSSMCTSA-N 499.612 3.810 0 40 JHAB COC(=O)[C@H](C)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(OC)c(OC)c(OC)c2)n1 8876567 JHLGEWZFACPQCO-ZDUSSCGKSA-N 463.490 3.700 0 40 JHAB biogenic O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 8927919 ZQIUMJLZKOEGSC-SSNFMEOTSA-N 496.357 3.600 0 40 JHAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9086462 WHSDNEMTRUVGQV-MYCYEZBNSA-N 478.504 3.731 0 40 JHAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NC(=O)NC1CCCC1 9465476 XCFPLJPJZVEDJZ-UHFFFAOYSA-N 456.955 3.900 0 40 JHAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)CC(=O)Nc1ccc(F)c(F)c1F 9491460 LEYCCVUVCPPMDC-UHFFFAOYSA-N 470.451 3.865 0 40 JHAB CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519097 ATTLQHOMGKSFQB-GOSISDBHSA-N 475.549 3.513 0 40 JHAB COc1ccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1 9569290 RYXMPCSQGFFYSX-UHFFFAOYSA-N 458.561 3.916 0 40 JHAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 9641338 UUPMWMHCTVTCDK-UHFFFAOYSA-N 495.523 3.872 0 40 JHAB O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9716364 LGYYMDBFYBJUFI-UHFFFAOYSA-N 467.576 3.583 0 40 JHAB COc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)O 9974066 KWNOHTMQRVSLKH-DHIUTWEWSA-N 491.496 3.786 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1 9974468 VXLKUANQIZXPOW-ZDUSSCGKSA-N 471.348 3.636 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CNC(=O)c1cccc(OC)c1 10021155 VSUUXJXAKOLYEO-UHFFFAOYSA-N 490.306 3.854 0 40 JHAB CC[C@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)Nc1cc(C)on1 10947562 CUZOGOYOWRSBCX-SFHVURJKSA-N 479.461 3.636 0 40 JHAB Cc1ccc2nc(COc3cccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)c3)cn2c1 11144991 NPGUIKTZLDWWJH-UHFFFAOYSA-N 450.520 3.846 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)C4CCCCC4)ccc32)cc1 12180433 AQBVYARBIHYUTH-UHFFFAOYSA-N 464.609 3.911 0 40 JHAB CC1(C)C[C@H](NCC2CCCCC2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 12531474 YUDCEDGIPXBWKQ-LSGCGUROSA-N 477.734 3.721 0 40 JHAB biogenic,in-vitro CCCn1c(CCC(=O)N[C@H]2CCSc3c(F)cccc32)nc2cc(S(N)(=O)=O)ccc21 12547451 BCUWIHVQXOEDHX-KRWDZBQOSA-N 476.599 3.519 0 40 JHAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)N[C@@H](CN1CCOCC1)c1ccccc1 12628585 LASXRAIQKXYAPO-QFIPXVFZSA-N 464.566 3.934 0 40 JHAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 12694862 XUUWHBDODXVOAF-UHFFFAOYSA-N 463.563 3.511 0 40 JHAB CCCCn1c(N)c(N(CC)C(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)c(=O)[nH]c1=O 12767051 LBGHYNJXQUGKKB-UHFFFAOYSA-N 496.955 3.685 0 40 JHAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 12771896 ASTYFJKWMQEGFF-UHFFFAOYSA-N 467.551 3.706 0 40 JHAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12781355 WNCNLAMEPCHMLH-UHFFFAOYSA-N 471.330 3.973 0 40 JHAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C(C)(C)C)cc1 12823972 WZJINXGDXWAEBK-KZULUSFZSA-N 459.395 3.957 0 40 JHAB CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 12901166 KXXHNUZULZVSKD-UHFFFAOYSA-N 469.529 3.869 0 40 JHAB Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)n2)cc1 12901456 CWJDCWDDWQZRLT-UHFFFAOYSA-N 467.378 3.858 0 40 JHAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1=O 12912476 OLZWZGMVKVCQLH-QHCPKHFHSA-N 454.527 3.750 0 40 JHAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)C1=O 13039493 FHOVDEJNYFOHPU-DEOSSOPVSA-N 464.547 3.923 0 40 JHAB CCOc1ccc(C(=O)c2c(NC(=O)CN3CCC(C(N)=O)CC3)sc3c2CC[C@H](C)C3)cc1 13041103 LJCJRSPIZUSDPT-INIZCTEOSA-N 483.634 3.638 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C)c3cccc(F)c3)cc2)cc1 13102595 MJCRNJPCPXVWBN-MRXNPFEDSA-N 454.523 3.998 0 40 JHAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 13501791 GOUMZPLOSAYOQF-RXVVDRJESA-N 490.601 3.665 0 40 JHAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(c2ccccc2F)CC1 13564614 ZQLKNXDBRYFKLT-UHFFFAOYSA-N 478.499 3.846 0 40 JHAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1 13579057 ZWZQUIXNKPIKLD-LEWJYISDSA-N 464.518 3.958 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681392 CTIYDVPHPFIXJI-DEOSSOPVSA-N 493.585 3.563 0 40 JHAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)[C@@H]1C 14124869 JBAUZWCWBNLTIL-JBYIUTFZSA-N 470.591 3.536 0 40 JHAB COc1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)n2)cc1OC 14128978 GGTULNSYXLHNHX-MRXNPFEDSA-N 480.575 3.858 0 40 JHAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)CCC2CCCC2)CC1 15356746 FVUNCTLJZYUAHV-UHFFFAOYSA-N 464.676 3.768 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2cc(C)nc3ccc(C)cc23)NC(=O)N[C@H]1c1cccs1 16050444 CEQVLQOJZTZXQV-NRFANRHFSA-N 465.531 3.941 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 16692942 UYSRNRKQHFMMRZ-DLBLZJNESA-N 492.597 3.596 0 40 JHAB COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 19166011 NREXIMANZDETKW-HNNXBMFYSA-N 474.970 3.891 0 40 JHAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 19818376 RBZCNPFGKNGIMU-VXKWHMMOSA-N 451.523 3.587 0 40 JHAB COC(=O)c1cc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)ccc2s1 20016726 IPDHRUCNHCZRRX-AWEZNQCLSA-N 476.551 3.866 0 40 JHAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1 20028444 XLYIXWSSMBRGGH-UHFFFAOYSA-N 463.603 3.535 0 40 JHAB C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(F)cc1 20107427 AHHRDVIGSJBZRC-UZUQRXQVSA-N 454.523 3.801 0 40 JHAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(C(=O)O)c(O)c1 20144491 GVNXNHMEEQHDBW-UHFFFAOYSA-N 459.090 3.941 0 40 JHAB COc1ccc(CNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20235610 WHQGDHPKJGQXBL-UHFFFAOYSA-N 454.548 3.524 0 40 JHAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c(C)c1 20492755 NPVLQNWGOKJAJI-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB CC(C)C[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 20760194 XDVGEPILKNMMNB-NIVHOULJSA-N 490.563 3.766 0 40 JHAB biogenic CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccco2)cc1Cl 22269406 FAJBRIXXSTXDJQ-FQEVSTJZSA-N 462.955 3.538 0 40 JHAB Cc1cc(I)ccc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 22515315 ZBMBVPVQNLMEBG-UHFFFAOYSA-N 470.332 3.836 0 40 JHAB O=C([C@H]1COc2ccccc2O1)N1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1 22745526 BWNCORICLTXJLZ-HSZRJFAPSA-N 487.581 3.800 0 40 JHAB CCOC(=O)c1sc2[nH]c([C@@H](C)N3CCc4cc(OC)c(OC)cc4C3)nc(=O)c2c1C 23881693 DOSOTGIGSYPNOQ-CYBMUJFWSA-N 457.552 3.606 0 40 JHAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 24497070 YPNMLMIJEJNLPC-UHFFFAOYSA-N 485.466 3.725 0 40 JHAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1 24850054 KNIHCMBMSKEWSV-UHFFFAOYSA-N 467.481 3.537 0 40 JHAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccccc2C)c(OC)c1 26964217 JYBNOSWLBDHTTJ-UHFFFAOYSA-N 465.502 3.804 0 40 JHAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c1C 30853860 REAYEJJDEVCVLF-UHFFFAOYSA-N 458.580 3.661 0 40 JHAB Nc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124968 LEAQHVWEWRRDGG-UHFFFAOYSA-N 463.559 3.935 0 40 JHAB COC(=O)c1ccccc1NC(=O)CN1C(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C1=O 32818839 AHSUYORKMKMCJW-QHCPKHFHSA-N 457.486 3.617 0 40 JHAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 34828486 JEAHKZQXEPSDEH-MRXNPFEDSA-N 453.568 3.837 0 40 JHAB CC(C)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)cc1 35104698 LZDKNEQKQHTICB-UHFFFAOYSA-N 455.559 3.781 0 40 JHAB Cc1ccc(-c2csc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)cnc23)cc1 38651667 NVGCXTXHCWWUOU-UHFFFAOYSA-N 462.550 3.921 0 40 JHAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1Cl 38753315 DNJOZWVRMIXRNK-UHFFFAOYSA-N 480.970 3.952 0 40 JHAB Cc1ccccc1[C@H](OC[C@@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1 39985733 LTDGYRPUHUTKJW-GOEWEAILSA-N 488.540 3.658 0 40 JHAB Cc1nc(-c2ccccn2)sc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 40033969 JTUCOXGKAMPTBU-MRXNPFEDSA-N 490.463 3.977 0 40 JHAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)ccc1Cl 44900568 FVCTTXODRRJUBQ-GOSISDBHSA-N 456.923 3.839 0 40 JHAB O=c1c(Cl)c(N2CCN(Cc3ccc(Cl)s3)CC2)cnn1-c1nc2ccccc2[nH]1 53517352 UHMNGIBRWKPYBW-UHFFFAOYSA-N 461.378 3.799 0 40 JHAB CN1CCC(N(C)C[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2)CC1 58440032 IUVAXEMQHYHZGI-NRFANRHFSA-N 471.545 3.631 0 40 JHAB O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1 62986976 IVLWYBUIDLTHSX-UHFFFAOYSA-N 478.355 3.658 0 40 JHAB COc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1 64985688 DLTLRLHRQWQIKC-OAQYLSRUSA-N 458.923 3.944 0 40 JHAB CSc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c1 67338122 GXYCEYATZUYJTR-UHFFFAOYSA-N 499.662 3.522 0 40 JHAB CCOC(=O)C[C@H](c1ccc(OC)c(OCc2ccccc2)c1)c1oc(CO)cc(=O)c1O 71283156 XMAAYQWZTYONTG-LJQANCHMSA-N 454.475 3.510 0 40 JHAB COc1ccccc1OCC(=O)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 85878187 WZIFTIGJKPSISE-RBBKRZOGSA-N 451.567 3.707 0 40 JHAB biogenic COCCN1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C12CCCC2 85879056 ODHLAEZTVHTILR-ZTCOLXNVSA-N 453.627 3.566 0 40 JHAB biogenic CCn1[nH]c(=O)/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1-c1ccc(Br)cc1 100143319 HAUXFRNZIPGRGF-PLRJNAJWSA-N 480.366 3.656 0 40 JHAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OCC)cc1 103572686 IMXOBASDJINSLX-MRXNPFEDSA-N 484.578 3.648 0 40 JHAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NC2CCCCC2)cc1OC 217448637 RDCJWRFABBSLEE-UHFFFAOYSA-N 462.568 3.668 0 40 JHAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223283843 XLYLIBXARYYHJP-QFIPXVFZSA-N 487.666 3.792 0 40 JHAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C 223937725 GKMMDQMDBGJJBQ-UHFFFAOYSA-N 450.988 3.553 0 40 JHAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1 224721500 NZOHAZFIJDMWQD-UHFFFAOYSA-N 498.601 3.617 0 40 JHAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCC(C)CC1 225050206 MPVYJDUTJHXHIC-UHFFFAOYSA-N 491.660 3.995 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(C(C)(C)C)cc3)S(C)(=O)=O)ccc21 225094881 VDJMTDQJYBLNGP-UHFFFAOYSA-N 461.609 3.785 0 40 JHAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 225123471 XNXBILFWBGJGCK-HUUCEWRRSA-N 454.976 3.698 0 40 JHAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(C)=O)c1 225315794 ZPTVQAFTQXIWCH-DHIUTWEWSA-N 465.579 3.674 0 40 JHAB Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 225675470 FADQFMXGBQPVIW-UHFFFAOYSA-N 479.627 3.696 0 40 JHAB O=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2c1cccc2C(F)(F)F 225827725 RYJSFXFZHPYSAB-UHFFFAOYSA-N 483.464 3.665 0 40 JHAB COc1cccc(OC)c1CNC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 225982279 BHLPMTVKQJRNML-UHFFFAOYSA-N 468.575 3.696 0 40 JHAB COc1ccc(Nc2ncccc2C(=O)N2CCN(C(C)=O)C[C@H]2c2ccc(OC)cc2)cc1 257308838 TYIGUXCTEOHMGB-DEOSSOPVSA-N 460.534 3.888 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)c1 260752190 XSDYYZYQWSHFNQ-WBVHZDCISA-N 466.987 3.635 0 40 JHAB COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 260838340 QZJDNMIFEVBKGH-LJQANCHMSA-N 496.585 3.848 0 40 JHAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl 408609706 QBWQXSVDFCOTGR-UHFFFAOYSA-N 494.013 3.770 0 40 JHAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(C)ccc4C)c3)C(=O)[C@H]21 408670632 XKDUQLMSQDBECB-VKFKNLQPSA-N 458.514 3.801 0 40 JHAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1 408920260 DNVMCETUTINPFU-UHFFFAOYSA-N 487.603 3.509 0 40 JHAB CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)c(C)cc1OC 409054608 AETDKOQZUCOXBC-UNOMPAQXSA-N 470.547 3.559 0 40 JHAB CC(C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 409073762 SYOWRWXFMWKDJK-UHFFFAOYSA-N 459.793 3.818 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1F 409191248 FHMGAIQJLIUQFU-CXUHLZMHSA-N 496.276 3.931 0 40 JHAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409270209 DEFNTCDGKAGBCP-KRWDZBQOSA-N 468.531 3.679 0 40 JHAB OC[C@H]1[C@H](O)C[C@@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382073 CEMIAGJQCCGRRT-ZGFBMJKBSA-N 483.534 3.820 0 40 JHAB biogenic,in-vitro Cc1ccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549166464 DWBREVDTPCDBMH-DEOSSOPVSA-N 477.580 3.989 0 40 JHAB COCCNC(=O)C1(c2cccc(Nc3ncc(C)s3)n2)CCN(C(=O)OC(C)(C)C)CC1 2037835891 GAOPDIOVCMVRFK-UHFFFAOYSA-N 475.615 3.621 0 40 JHAB O=C(c1ccccc1Cl)N1CCC(c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)CC1 1324476 QEEUNWRRDMXBOE-UHFFFAOYSA-N 483.359 3.890 0 40 JHAB COc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373195 YIXXAHLMQBFIID-UHFFFAOYSA-N 480.572 3.968 0 40 JHAB CCOC(=O)[C@](NC(=O)COc1ccccc1)(Nc1nc2ccccc2s1)C(F)(F)F 2050061 RQGUNROPSKIIRC-IBGZPJMESA-N 453.442 3.725 0 40 JHAB COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 2286340 WAGKDZAKZRWBPJ-UHFFFAOYSA-N 470.576 3.638 0 40 JHAB O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NC[C@@H]1CCCO1 2961656 NWVKTMDHDKJSPD-AWEZNQCLSA-N 455.561 3.640 0 40 JHAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3317227 HKKLVHYMCHOGOZ-UHFFFAOYSA-N 451.928 3.693 0 40 JHAB Cc1sc2nc([C@@H](C)OC(=O)c3ccc4c(c3)C(=O)N(Cc3ccncc3)C4=O)[nH]c(=O)c2c1C 3346188 HSFUJOULRFKZHP-CYBMUJFWSA-N 488.525 3.711 0 40 JHAB COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cccs4)c(=O)n2C3)cc(OC)c1 4236212 IJXLWNSKNYZIFL-JKSUJKDBSA-N 494.573 3.831 0 40 JHAB biogenic,in-vitro CCCCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc2cc(S(N)(=O)=O)ccc21 6152902 JDSLWVZIMSUQKW-UHFFFAOYSA-N 477.637 3.691 0 40 JHAB CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 6197721 CDKDJTBXNHBWEI-UHFFFAOYSA-N 496.677 3.589 0 40 JHAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)cc1C 8595362 WACFMSKDQVNAPO-NDEPHWFRSA-N 485.609 3.942 0 40 JHAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1 8686503 IDBCFVOKWQXYNE-GOSISDBHSA-N 498.601 3.527 0 40 JHAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 8824528 GLEPNDUZBCPFEP-LJQANCHMSA-N 480.952 3.673 0 40 JHAB COc1ccccc1-n1nnnc1SCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 8965689 HJRLUAHZOISOGP-FQEVSTJZSA-N 459.531 3.930 0 40 JHAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9219503 IHMJOSKWNAMHDR-UHFFFAOYSA-N 491.960 3.835 0 40 JHAB CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccccc1OC)S2 9239346 KFWLXDBUXHRVQI-RBUKOAKNSA-N 459.959 3.909 0 40 JHAB C[C@@H]1CN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)CCO1 9257034 XRXPESITWHDQBF-MRXNPFEDSA-N 459.468 3.644 0 40 JHAB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Br 9263685 BWCSDAZXMVMUKC-UHFFFAOYSA-N 478.347 3.629 0 40 JHAB CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccs3)=NN12 9308353 JQZMJMHHCAXHPP-INIZCTEOSA-N 482.425 3.806 0 40 JHAB Cc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccccc1 9380783 FCONVELMHVQUTR-QHCPKHFHSA-N 469.588 3.907 0 40 JHAB O=S(=O)(c1ccc(Sc2nnc(NCc3ccc(F)cc3)s2)nc1)N1CCCC1 9416215 COQMHKJDTRANJC-UHFFFAOYSA-N 451.574 3.620 0 40 JHAB O=C(CSc1nnc(Nc2ccccc2)s1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9492019 QCVWRWPAQQIYBV-SFHVURJKSA-N 474.633 3.590 0 40 JHAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)CNC(=O)c1ccc(F)cc1 9509623 AIPZSOFAIGJUOT-UHFFFAOYSA-N 488.493 3.544 0 40 JHAB Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c(C)c1 9578684 YDGQCXACSBGLLK-UHFFFAOYSA-N 478.553 3.584 0 40 JHAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1ccccc1-c1ccccc1 9662725 SYBNNAWFJKVTPH-QFIPXVFZSA-N 482.533 3.828 0 40 JHAB CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)s1 9699071 PBTSVIXYQLWAPJ-UHFFFAOYSA-N 460.606 3.649 0 40 JHAB Cc1cc2nc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2cc1C 9708057 PJTNBRLRPUZCNW-UHFFFAOYSA-N 463.600 3.811 0 40 JHAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c1C 9882360 MSUZYTSOCTXAAV-UHFFFAOYSA-N 488.496 3.957 0 40 JHAB CCOc1ccc(NC(SCCOc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974005 XPAVGHRGCJYBBY-UHFFFAOYSA-N 469.563 3.880 0 40 JHAB CCn1c(COC(=O)C(C)(C)Oc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9982367 OMTNVCLKGFHJNY-UHFFFAOYSA-N 479.986 3.861 0 40 JHAB CCN(CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2c(OC)cccc2s1 10066689 VXCRIRXAIHHPDD-UHFFFAOYSA-N 480.590 3.947 0 40 JHAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCO3 10066898 SGGATHDTRHHAGX-UHFFFAOYSA-N 489.619 3.564 0 40 JHAB CC(=O)Nc1cccc(N[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 12553102 YRPMTIYBCOTVGV-CQSZACIVSA-N 450.461 3.940 0 40 JHAB Cc1ccc(-c2csc3ncn(CC(=O)N(c4ccccc4)[C@H]4CCS(=O)(=O)C4)c(=O)c23)cc1 12595574 OJBCFTYQFJOUAI-FQEVSTJZSA-N 493.610 3.654 0 40 JHAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 12703325 MAHTUNWFCBJJRO-XMMPIXPASA-N 488.548 3.663 0 40 JHAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)c1 12714122 UEVYMSMHBHJKGN-XMMPIXPASA-N 463.582 3.867 0 40 JHAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc(-c4cccs4)cs3)C2)cc1 12759403 DZBIDUDFPFAVGP-CQSZACIVSA-N 463.606 3.920 0 40 JHAB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F 12781340 VAQOQIFPHMUXDR-UHFFFAOYSA-N 470.501 3.854 0 40 JHAB CC[C@H]1c2ccsc2CCN1C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 12795530 OPLYSPWRIZNFFC-INIZCTEOSA-N 462.515 3.851 0 40 JHAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N[C@@H](C)CCC(C)C)nc2c1 12819431 ATGRRXKVVXZKKR-INIZCTEOSA-N 471.579 3.857 0 40 JHAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12863119 QBRMFMMKSDSQPE-VFUKXHBFSA-N 458.562 3.729 0 40 JHAB biogenic C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1Cl 12885856 RDNDPKSUFHGKJJ-INIZCTEOSA-N 478.998 3.779 0 40 JHAB CC1(C)CCc2c(cc(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)c3c4c(c(=O)oc23)CCC4)O1 12890596 VHTMSGRFJFGNIK-HSZRJFAPSA-N 477.513 3.706 0 40 JHAB biogenic COc1ccc(C)cc1NC(=O)CNC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12975959 FPBGAMSUBWODSS-UHFFFAOYSA-N 486.590 3.623 0 40 JHAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13029416 FGCDQYSTQVAMQF-SANMLTNESA-N 477.609 3.795 0 40 JHAB CCN(C(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1cccc2ccccc12 13069935 JTCZNSJDNIVLCS-HMMYKYKNSA-N 463.603 3.811 0 40 JHAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCCC[C@H]3C)nnc12 13085750 HAICYTWTENBBMR-QYZOEREBSA-N 482.654 3.967 0 40 JHAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)c1 13096573 JRTSLFYMHOJXPR-FQEVSTJZSA-N 482.455 3.659 0 40 JHAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506796 ILPDVDGJOSSLHS-VWLOTQADSA-N 475.545 3.851 0 40 JHAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 13508078 BUVZPHDXFQPRBH-RUZDIDTESA-N 474.561 3.936 0 40 JHAB CS(=O)(=O)N(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)c1cccc(Cl)c1Cl 13678109 ACXYFHGRSDKSIP-INIZCTEOSA-N 457.379 3.868 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 14871232 GFBVBMZIYQZOIP-BGYRXZFFSA-N 451.567 3.944 0 40 JHAB O=C(CN1C(=O)S/C(=C\c2cc(Br)ccc2O)C1=O)Nc1ccc(F)cc1 15049452 WLJKLFLYKVFASM-NVNXTCNLSA-N 451.273 3.969 0 40 JHAB CCc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831222 NWFTUHWGYGTWMF-HXUWFJFHSA-N 453.560 3.802 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2csc(Nc3ccc(C)cc3)n2)n(C)c1 18396366 WWXUWJVTYRAIRB-UHFFFAOYSA-N 462.597 3.921 0 40 JHAB COc1ccc2cc(CN(C)C(=O)COC(=O)c3ccccc3SCC(=O)N(C)C)ccc2c1 19354214 QANLRSBQLPZXBX-UHFFFAOYSA-N 480.586 3.844 0 40 JHAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(O)c(OC)c1 19818278 MTLPCNUZPYPATD-YADHBBJMSA-N 481.549 3.921 0 40 JHAB O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 19862418 HCXRWUIZAFUXEL-OAHLLOKOSA-N 455.349 3.769 0 40 JHAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Br)c1 20017742 OCLIDTXWMSHUAT-OAHLLOKOSA-N 451.386 3.727 0 40 JHAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(N2CCOCC2)c(N)c1 20154147 XUHPHTJWMKWOQJ-UHFFFAOYSA-N 499.203 3.956 0 40 JHAB O=C(O)c1ccc(/C=N/NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 20247300 FTWORLLWWKBJBF-PODSUIKTSA-N 459.527 3.923 0 40 JHAB CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC4(CC3)OCCO4)c2c1 20380957 GVGAVWCJDRNBPC-UHFFFAOYSA-N 454.548 3.810 0 40 JHAB COc1ccc(C(=O)OCCOc2ccccc2C(C)=O)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 21993872 UOSOWXDGZCSGDF-QZTJIDSGSA-N 489.590 3.800 0 40 JHAB Cc1nc(CN2CCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(C)c(F)c4)c3)CC2)cs1 22190348 DALBSEPVPBYCNO-UHFFFAOYSA-N 488.610 3.658 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1C 22268181 KAAKLMXZQXDHNN-DEOSSOPVSA-N 466.603 3.642 0 40 JHAB Cc1ccc(Sc2ccc(NC(=O)CN3CCN(CC(=O)N4CCCC4)CC3)cc2)c(C)c1 22790533 NLKYXZGFWJXIAU-UHFFFAOYSA-N 466.651 3.633 0 40 JHAB NC(=O)c1ccc(N2CCCCC2)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 23009333 YXQMSLPLTSVWAV-UHFFFAOYSA-N 498.649 3.522 0 40 JHAB O=C(c1ccco1)N1CCN(C[C@@H](O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 25139962 KZEUYWKETFECQI-OAHLLOKOSA-N 466.378 3.515 0 40 JHAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1)n2CC(C)C 27853815 ZZEYIKUMPZDAMO-CVEARBPZSA-N 485.551 3.512 0 40 JHAB Cc1cccc(N2CCN(C(=O)C[C@@H](NC(N)=O)c3cccc(Br)c3)CC2)c1C 29971485 DTFIIEHJWIWHLW-LJQANCHMSA-N 459.388 3.514 0 40 JHAB C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(Cc2ccccc2)CC1 31808766 GXJGKMXZODJKHY-IBGZPJMESA-N 473.602 3.550 0 40 JHAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC[S@@](=O)c4ccccc4)nnc23)c1 32935021 CYIONOJAQDDOPU-XIFFEERXSA-N 476.583 3.942 0 40 JHAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc(OC)c(Cl)c3)n(C)c(=O)c1n2C 33287620 FBBSRRVHJANCCV-UHFFFAOYSA-N 472.954 3.827 0 40 JHAB CC(C)c1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)NCc4ccco4)nc23)cc1 35425017 PNUOBCZEUNPEQS-UHFFFAOYSA-N 457.490 3.869 0 40 JHAB Cc1ccc(N2CCN([C@@H](C(=O)O)c3cn(CCC(=O)O)c4cc(F)ccc34)CC2)c(C)c1 36359733 IBCLAXZVAKBCQV-XMMPIXPASA-N 453.514 3.820 0 40 JHAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nccs3)cc2)CC1 36397572 LONGWJABKJXYBD-UHFFFAOYSA-N 485.587 3.636 0 40 JHAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)c1C 36491404 PCSYSEWPVIKYKF-UHFFFAOYSA-N 482.531 3.952 0 40 JHAB Cc1cc(C)c(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3NC=NN32)c(C)c1 38199552 MKXPFUPMGGEMOS-QGZVFWFLSA-N 484.354 3.568 0 40 JHAB CCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c1=O 38653030 QQHSKCWGSBYFAC-UHFFFAOYSA-N 455.312 3.824 0 40 JHAB Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c1 38828165 JZBVEVNOEDKBCB-OAQYLSRUSA-N 485.588 3.910 0 40 JHAB O=C(Nn1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O)c1ccc(Cl)cc1Cl 40388280 PDRQNQKGNUJYLB-UHFFFAOYSA-N 451.273 3.797 0 40 JHAB Cc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 40400196 GSMRBNFXTLJROE-AWEZNQCLSA-N 457.412 3.905 0 40 JHAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)Cc2nn(C)c(=O)c3ccccc23)nc1C 71887433 FWUULUWMTZMCHH-UHFFFAOYSA-N 476.558 3.651 0 40 JHAB CC(C)[C@@H](C(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1)N1C[C@H](C)O[C@H](C)C1 84706008 WICHQHIYRQSFCR-UEXGIBASSA-N 451.011 3.540 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc2-c2ccccc2)cc1 89642727 XBESVRRINXIBCV-UHFFFAOYSA-N 487.585 3.912 0 40 JHAB C[C@H]1Sc2ccc(C(=O)NCCN3C(=O)S/C(=C/c4cccs4)C3=O)cc2NC1=O 96544334 FCKRWSXFMBCUSF-HPUUJOOBSA-N 459.574 3.647 0 40 JHAB NC(=O)C12C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C(Cl)([C@]14Cl)[C@]2(Cl)[C@]53Cl 104078545 KDUMEQLISJEPQA-WCTKRSPPSA-N 471.209 3.543 0 40 JHAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 110524718 UCZSISXMKINUAK-TYBLODHISA-N 475.699 3.982 0 40 JHAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3CC)CC2=O)cc1 138726691 QFFUDJICIYRNDI-MRXNPFEDSA-N 489.366 3.945 0 40 JHAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1C 145591038 DSTUKEGYIWZFRT-QFIPXVFZSA-N 471.557 3.990 0 40 JHAB Cc1cccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 222558004 GBEWIVXSUJQJCK-ZDUSSCGKSA-N 450.973 3.960 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223068787 XXDFSBILASRCMC-OAQYLSRUSA-N 487.666 3.657 0 40 JHAB CC[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(OC)c(C)c1 223175556 QNOBMIFRPYCUAZ-LJQANCHMSA-N 462.568 3.546 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223721849 XICDCJOZKAVLGX-QGZVFWFLSA-N 498.020 3.579 0 40 JHAB CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 223800506 TVPIVEBSTNJSKU-SSDOTTSWSA-N 474.939 3.725 0 40 JHAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224526300 HJRBWMNCLUSZCF-QHCPKHFHSA-N 476.042 3.795 0 40 JHAB COc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 224924888 UGDZGXIVBDEUSK-UHFFFAOYSA-N 475.394 3.743 0 40 JHAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225121670 SAAAFIQYDUIMCJ-UXHICEINSA-N 463.578 3.703 0 40 JHAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)ccc21 225160798 DUEDFKNCDQJQGC-UHFFFAOYSA-N 491.610 3.964 0 40 JHAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225649847 AVUOJAKQANJLGA-WMZHIEFXSA-N 491.629 3.622 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccccc2)cc1Cl 226051153 FLZOUJMVHUKRKO-UHFFFAOYSA-N 486.977 3.965 0 40 JHAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c3)CC2=O)c1 226402657 CZOBSWUTGMTUCH-ICSRYVJKSA-N 472.541 3.964 0 40 JHAB Cc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NCC(C)C)c1 260893693 MIMRXMDKPFGAHE-JOCHJYFZSA-N 487.666 3.585 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260971966 MNWAGEPZYOAXEV-VXKWHMMOSA-N 487.666 3.710 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc(C)cc1 408558604 JUTNZJMCOOBLFX-UHFFFAOYSA-N 454.504 3.828 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1C 408608308 PADBIEZTDPAGMT-LJQANCHMSA-N 452.576 3.966 0 40 JHAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)CCCC4=O)c(C)c3)CC2=O)cc1Cl 408646770 WIFGIRRQSLICMW-MRXNPFEDSA-N 454.910 3.959 0 40 JHAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408653268 DXANNFZQRZSLHY-OALUTQOASA-N 452.894 3.900 0 40 JHAB Cn1c(=O)c2c(-c3ccc(Cc4ccccc4)cc3)c3c(nc2n(C)c1=O)-c1ccccc1[C@H]3O 408986861 PQXKKNVUNKWDRG-AREMUKBSSA-N 461.521 3.952 0 40 JHAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409053472 KDXCMGMKMHSNHS-FTJBHMTQSA-O 489.571 3.697 0 40 JHAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409188648 IZNKKTTWVUJBGV-LICLKQGHSA-N 488.338 3.696 0 40 JHAB CC(C)N(CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1)C(C)C 585271138 HMVNKWSQQJMGLQ-MHZLTWQESA-N 474.617 3.966 0 40 JHAB CNC(=O)C12CCCCN(C(=O)c3c(C)cccc3C)CCOc3ccccc3C(=O)N(CC1)CC2 643574170 GVIFXPKDOVWAPJ-UHFFFAOYSA-N 491.632 3.977 0 40 JHAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCc3nnc4n3CCCCC4)ccc21 643583785 LNOSTGHEVUNBHP-UHFFFAOYSA-N 480.657 3.977 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1 904933 ZITRWUXRLWWBRX-UHFFFAOYSA-N 494.529 3.967 0 40 JHAB O=C(N[C@@H](Cc1ccc(CS(=O)(=O)O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2382666 VJJJONZWAYIHQW-QHCPKHFHSA-N 481.526 3.609 0 40 JHAB COc1ccc(S(=O)(=O)N2CN(Cc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2416451 RNDUYFPEWGMOMR-UHFFFAOYSA-N 450.495 3.951 0 40 JHAB COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c([nH]c4ccccc43)c2=O)cc1 2720761 PLNVIJKPUASHEI-UHFFFAOYSA-N 478.559 3.766 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(=O)OC)c3)cc2)cc1 3301263 IEWNQPSOJXOFQG-UHFFFAOYSA-N 454.504 3.925 0 40 JHAB CO[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4706135 BMICZGNBUCUNFZ-LAWREARLSA-N 476.481 3.666 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@H]1COc2ccccc2C1 8706607 DXDMMZRWUAVRAX-GOSISDBHSA-N 480.542 3.839 0 40 JHAB COc1ccc(C[C@H](NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c2ccc(OC)cc2)cc1 8772364 VWPLAIMQZDESNO-SXRVJJPDSA-N 479.577 3.605 0 40 JHAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3)ccc21 8826253 DSNIPDXRPVYXJV-UHFFFAOYSA-N 491.598 3.626 0 40 JHAB COc1ccc(CCNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)C(C)C)cc1 8876261 SFNPACKODBHTFD-VVZHRXSXSA-N 495.645 3.543 0 40 JHAB biogenic CC(=O)NCCc1ccc(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1 8940308 WSQKTRKEAHRUQS-UHFFFAOYSA-N 474.542 3.714 0 40 JHAB CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9119070 RQLZGVVFJIBWDL-UHFFFAOYSA-N 471.598 3.834 0 40 JHAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 9285129 VICHXJAZRNCSSY-SIBVEZHUSA-N 484.618 3.805 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(C)cc3OC)c2)cc1 9493551 WJWLOXHJRGIHCT-UHFFFAOYSA-N 456.520 3.831 0 40 JHAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)c3ccccc32)CC1 9519865 IQNVULBYWOTVPW-UHFFFAOYSA-N 488.009 3.966 0 40 JHAB CCCCn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c2ccccc2c1=O 9704137 NHFNHDYGIHQCHA-UHFFFAOYSA-N 498.605 3.632 0 40 JHAB CCN1CCN(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 9716242 AVBHJHOLADYZAF-UHFFFAOYSA-N 492.645 3.658 0 40 JHAB Cc1occc1-c1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)n1-c1ccccc1 9729336 JBTRIQSBPDMNNF-GOSISDBHSA-N 462.531 3.884 0 40 JHAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 9729563 QJYUVGWUEFOKIY-CABCVRRESA-N 471.558 3.555 0 40 JHAB Cc1cccc(C)c1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747868 LGTFAWJTTOORSA-LJQANCHMSA-N 478.014 3.645 0 40 JHAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)Nc1ccc(N2CCCC2)cc1 9781509 MEFSFKDZEWUWDY-UHFFFAOYSA-N 474.652 3.977 0 40 JHAB Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2CC(=O)N1C[C@@H](C)C[C@@H](C)C1 9937388 BVJVWCJUMIPJIR-OKILXGFUSA-N 459.999 3.989 0 40 JHAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1)c1ccccc1 9973138 ZAGFDFMQZFHFAL-UXHICEINSA-N 467.861 3.814 0 40 JHAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)c1 10078051 SNPCEQSJNQOYEC-UHFFFAOYSA-N 483.565 3.663 0 40 JHAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 10112758 IJRBTWHOKISJCL-UHFFFAOYSA-N 476.558 3.846 0 40 JHAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N3)cc1OC 10297298 KLFLLQKNIMQIET-GOSISDBHSA-N 472.292 3.854 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc2c1CCCC2 10753559 VVCAPVQLIBKCTC-CQSZACIVSA-N 482.649 3.905 0 40 JHAB O=C(CSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)N(c1ccccc1)C1CCCCC1 11365831 XVHHKSOMOYIVGD-QFIPXVFZSA-N 485.654 3.752 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc2cc(Br)ccc2oc1=O 11566397 IZNGTWFPJSPZSW-UHFFFAOYSA-N 477.336 3.592 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 11764262 KMSODCBRIDKFSO-JOCHJYFZSA-N 455.580 3.612 0 40 JHAB COc1cc(OC)c(C2=CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)CC2)c(OC)c1 11918674 BJBKSOKTTNEKNO-QGZVFWFLSA-N 454.498 3.520 0 40 JHAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2)cc1 12521198 KOPSUWTXEASWLV-HSZRJFAPSA-N 471.554 3.668 0 40 JHAB CCS(=O)(=O)N1CCC(NC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)CC1 12545605 NMRMJXFIZWPXAE-UHFFFAOYSA-N 455.502 3.993 0 40 JHAB COc1ccc(OCc2nnc(SCC(=O)c3cccc(N4CCCC4=O)c3)n2C)cc1 12593471 GXYSNYBSLPDSAD-UHFFFAOYSA-N 452.536 3.505 0 40 JHAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1cccs1 12754277 UNDHSEQHYJVHGJ-QGZVFWFLSA-N 489.585 3.587 0 40 JHAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)cs2)cc1 12860663 LWUVFRKZXCJNMC-UHFFFAOYSA-N 463.531 3.543 0 40 JHAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12867930 NZSAKVMQJAWTGJ-UHFFFAOYSA-N 477.945 3.600 0 40 JHAB COc1cc2c(cc1/C=C/C(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)O[C@H](C)C2 12991339 DFQARSFEDLQTJK-WUTVXBCWSA-N 464.518 3.638 0 40 JHAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13031304 PJRRDQOAPLOWKJ-AREMUKBSSA-N 473.577 3.999 0 40 JHAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc12 13060481 LEEQVUGWUPCRMB-UHFFFAOYSA-N 480.615 3.601 0 40 JHAB CC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13064756 QJUUSWSWWGHYNW-RUZDIDTESA-N 474.609 3.974 0 40 JHAB O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)Nc1nccs1 13496114 XTGWWTYTWDXULB-UHFFFAOYSA-N 473.561 3.725 0 40 JHAB O=C(COc1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 13847911 BFZUOGQAONTYNY-UHFFFAOYSA-N 466.515 3.574 0 40 JHAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 14108371 YMQIQAHTXXWIOF-MYYSRTQBSA-N 480.615 3.847 0 40 JHAB O=C(CNC(=O)c1cccs1)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 14116337 RXKVVDYRYHGRRO-UHFFFAOYSA-N 497.642 3.760 0 40 JHAB O=C(CSc1nnnn1Cc1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1 14200576 VCVPRQHPLLCSEU-KRWDZBQOSA-N 450.593 3.829 0 40 JHAB COc1ccc(-c2noc(CCCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 14234832 WNTQHOKMLAGUOJ-UHFFFAOYSA-N 455.511 3.914 0 40 JHAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O 14358367 WOEJFDBUYRYHFD-AREMUKBSSA-N 457.486 3.531 0 40 JHAB CCCCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccc(C)cc4)n3)nnc12 16918656 HWNAABPMQQVFSG-UHFFFAOYSA-N 487.593 3.956 0 40 JHAB CC(C)C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1 18131437 WUDNFOZMCZVJAC-FQEVSTJZSA-N 456.612 3.660 0 40 JHAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19721878 ROBGQYLZXYOUOO-QFIPXVFZSA-N 477.630 3.596 0 40 JHAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N[C@@H](C)c1ccc(Br)cc1 20021500 IRLVWAUKZHJDIL-INIZCTEOSA-N 483.428 3.948 0 40 JHAB COc1ccc(CNC(=O)c2nnn(Cc3nc(-c4ccc(C)cc4)oc3C)c2C)c(OC)c1 21355081 NWZCFISUXZUIHM-UHFFFAOYSA-N 461.522 3.854 0 40 JHAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5ccccn5)CC4)[nH]c(=O)c23)C1 21882617 GVDLEIMBRJXZRM-KRWDZBQOSA-N 479.650 3.812 0 40 JHAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4ccccc4Cl)CC3)nc2s1 21884484 RTEBVCUGWYJRIF-UHFFFAOYSA-N 495.992 3.507 0 40 JHAB Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 22627379 YBZSGYSVBDUWNY-QGZVFWFLSA-N 457.943 3.599 0 40 JHAB O=C(c1ccco1)N1CCN([C@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851817 QFMBAWAVROFGQV-LJQANCHMSA-N 475.530 3.897 0 40 JHAB CC(C)(C)SCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 30858444 UBQNDFYVAQSEOH-UHFFFAOYSA-N 477.490 3.639 0 40 JHAB CCN(CC)c1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 32942941 QSXVAENEWOTNDR-UHFFFAOYSA-N 475.611 3.734 0 40 JHAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)C(=O)c1ccc2c(c1)NC(=O)CO2 32958287 KNAPDURDCORVQA-CJNGLKHVSA-N 499.976 3.923 0 40 JHAB Cc1cc(OCc2nnc(SCc3cc(=O)c4cc(C(N)=O)ccc4[nH]3)n2C)cc(C)c1Cl 33007500 WUSBZZFSIIKRRP-UHFFFAOYSA-N 483.981 3.897 0 40 JHAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n(C)c(=O)c1n2C 33287661 YJLFUJYBZCPVQC-UHFFFAOYSA-N 460.918 3.957 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)cc1 40283028 VWNBIZXJFPRUQZ-DNQXCXABSA-N 457.486 3.923 0 40 JHAB COc1ccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089792 VDZYSYPODFVYFQ-UHFFFAOYSA-N 497.939 3.730 0 40 JHAB CC[C@@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57642135 IAVALVODVHZDPP-NRFANRHFSA-N 466.611 3.993 0 40 JHAB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc(-n5ccc(C(N)=O)n5)cc4)c(=O)c23)cc1 62625799 HESIRHOZQNSWMU-UHFFFAOYSA-N 498.568 3.747 0 40 JHAB CCOC(=O)c1cccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC[C@H]2CCCO2)c1 67293848 XMJSAVJNEFYCOO-FCSFWHPOSA-N 450.491 3.759 0 40 JHAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(C(C)C)cc3)CC2)c1C 67338100 QRUSGWSQSQHHES-UHFFFAOYSA-N 495.649 3.924 0 40 JHAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 70637645 FUYPTSSVBFWVIZ-UHFFFAOYSA-N 464.469 3.553 0 40 JHAB COc1cc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc(OC)c1 71326929 FYWXKJXSTPYPDK-UHFFFAOYSA-N 499.523 3.808 0 40 JHAB CC(C)COCCCNC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 96435757 JZZUQDNGSNUQOQ-UHFFFAOYSA-N 489.667 3.603 0 40 JHAB CC(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)Oc2ccccc21 104888942 ICGXUHARIGVDKR-BCXFRJQZSA-N 497.617 3.542 0 40 JHAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 110063224 IFXNENUJVLKDPU-NRFANRHFSA-N 462.333 3.981 0 40 JHAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)C2=O)cc1 112299004 PSFIIGVGVDSDFR-NRFANRHFSA-N 468.556 3.920 0 40 JHAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc(C)cc1 214686270 BJPUOCLWVJBBFL-HZHRSRAPSA-N 496.585 3.868 0 40 JHAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 222578000 SAFBATXBMPEYKV-VWLOTQADSA-N 480.536 3.608 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOc4ccccc43)CC2)cc1Cl 222601413 LDRJVLOIVXNWBX-UHFFFAOYSA-N 464.971 3.565 0 40 JHAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)cc1 222704892 CTHPMDDBETUTCI-UHFFFAOYSA-N 468.531 3.691 0 40 JHAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222967693 UVHUCMJVVAYGDI-HXUWFJFHSA-N 491.629 3.542 0 40 JHAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222987230 GDEIMUBKYROAFD-JOCHJYFZSA-N 487.666 3.875 0 40 JHAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223194789 DTLLLJMWYIRVQU-RPWUZVMVSA-N 465.598 3.706 0 40 JHAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1CCCN1CCOCC1 223198354 XTGDNIRYLLLAST-PKTZIBPZSA-N 483.041 3.616 0 40 JHAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1Br 223585089 XMFBSQJQLAEELM-UHFFFAOYSA-N 452.330 3.637 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223679885 ARDOMDJOQYUFJF-UHFFFAOYSA-N 453.004 3.907 0 40 JHAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223811795 OBTABOWITNCYDL-QHCPKHFHSA-N 491.629 3.624 0 40 JHAB COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 223955133 GNJYCPAIVTYLJO-UHFFFAOYSA-N 460.939 3.958 0 40 JHAB CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223956980 XHFFAWADWMAWJU-LJQANCHMSA-N 456.967 3.836 0 40 JHAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 224395991 KYKYBUFSFARFHP-QFIPXVFZSA-N 499.677 3.902 0 40 JHAB Cc1ccc(C)c(N(CCCC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c1 224779154 BXEDCEYNTIZOSJ-UHFFFAOYSA-N 457.640 3.762 0 40 JHAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1 225014408 TVVYTTZSQLTCQY-UHFFFAOYSA-N 465.575 3.909 0 40 JHAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4cccc(Cl)c4)C3)ccc21 225120350 CRFNZHDNHZQFMV-INIZCTEOSA-N 494.038 3.917 0 40 JHAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 225658968 GHNYBUHUQVUXFO-UZUQRXQVSA-N 460.546 3.944 0 40 JHAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)COc1ccc(C)c(C)c1 225763233 CSRJATDYDJZMRQ-FQEVSTJZSA-N 474.623 3.613 0 40 JHAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230023 KEUXWOYRIDJUSH-ZSTWQFLISA-N 454.548 3.503 0 40 JHAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccc(F)cc2F)C1)N1CCOCC1 257240245 HSROVJUCEJGMAP-VWLOTQADSA-N 458.505 3.515 0 40 JHAB Cc1nccn1CCCOc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1 257253152 JXTVAZLPDUCIGZ-SANMLTNESA-N 486.012 3.956 0 40 JHAB CC(C)(C)c1ccc(CN2CCC3(CC2)CC(=O)NC[C@H]3c2ccc(F)cc2)c(OCC(N)=O)c1 257301238 RXORBVBCAABYJU-QHCPKHFHSA-N 481.612 3.873 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260920236 GNZJHZZIWRUIFH-UGKGYDQZSA-N 491.629 3.622 0 40 JHAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261059161 NJPVABUNTIEQKS-OALUTQOASA-N 494.057 3.746 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccc(F)cc2)cc1 408546935 HMPSDQRWUCRKBH-UHFFFAOYSA-N 499.564 3.807 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 408621899 PXWKZCLLBPTSLG-UHFFFAOYSA-N 489.947 3.782 0 40 JHAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408649191 ZJSCKTVHCCKNGA-YSWUJHBYSA-N 490.943 3.918 0 40 JHAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5)C4)cc3)C(=O)[C@H]2C1 408652005 CZGJXGNMNIIXCT-LEOXJPRUSA-N 458.514 3.799 0 40 JHAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Cl)c1OCC(=O)O 408882857 OLYICSWGAWQPEW-PXNMLYILSA-N 494.884 3.626 0 40 JHAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408968953 DOLMVFMIZJCNRL-UHFFFAOYSA-N 467.385 3.806 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccccc2)c(OC)c1 408974829 HFJZLBQTOFBLOS-UHFFFAOYSA-N 454.548 3.842 0 40 JHAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)cc(Cl)c3O)C2=O)c1 409100271 VVXFRTIFWJMWTA-CHHVJCJISA-N 464.703 3.648 0 40 JHAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 409143862 NTDFWEHZQXUTMN-QGZVFWFLSA-N 470.547 3.761 0 40 JHAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1 409150471 BVKVAQGBJDPIGV-XPNTWCBSSA-N 477.605 3.567 0 40 JHAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1Cl 409162255 ZBCJMFJUGMWXOJ-GIJQJNRQSA-N 490.921 3.906 0 40 JHAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409166943 HASNCPQPSIFOKB-UHFFFAOYSA-N 457.987 3.850 0 40 JHAB Cc1ccc(CC(=O)NC[C@@H]2CC[C@H]3CN(C(=O)c4cccnc4)c4ccccc4CN23)cc1 585110114 KMKHGLOBTGLCCY-DQEYMECFSA-N 454.574 3.742 0 40 JHAB COc1ccccc1[C@H]1CN(C(=O)/C=C/CN(C)C)C[C@@]12CN(C(C)C)C(=O)N2c1cccc(F)c1 643586851 FXOAWNRXVIFFAJ-OSVYNOAHSA-N 494.611 3.967 0 40 JHAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1I 670712 JCCJBMVUFSHQOQ-UHFFFAOYSA-N 470.332 3.718 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 680434 TULKMSSASUBNSW-VLOXRPPESA-N 450.560 3.823 0 40 JHAB COc1ccc(OC)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c1 1072176 CAMQYNMBCUCKBL-UHFFFAOYSA-N 458.458 3.913 0 40 JHAB O=C(c1ccc(C(=O)N2CCN(c3ccccc3)CC2)s1)N1CCN(c2ccccc2)CC1 1095611 SQXUCCMJVUJMBW-UHFFFAOYSA-N 460.603 3.673 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 2058970 IBIJHXRIGMYJFM-FNGUVFISSA-N 452.963 3.760 0 40 JHAB COc1ccc(CN2CN(S(=O)(=O)c3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 2211492 MMQRTNDKUCHPGM-UHFFFAOYSA-N 462.531 3.820 0 40 JHAB NS(=O)(=O)c1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 2679443 OAZWSWWCPXGPND-UHFFFAOYSA-N 456.574 3.737 0 40 JHAB Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Cl)c(C(F)(F)F)nn1C)CC[C@@H](C)C3 2778636 WSJRUFBUTMZDKH-SSDOTTSWSA-N 459.881 3.681 0 40 JHAB CCn1cc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c3ccccc3n2)c(C)n1 2805011 DALNJFGEAHVLQB-UHFFFAOYSA-N 495.630 3.635 0 40 JHAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(I)cc2)c1C 3294300 IEOCWVLWULBNRR-CYBMUJFWSA-N 455.292 3.957 0 40 JHAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6321885 OQLDAWJMFMHJRC-UHFFFAOYSA-N 466.651 3.982 0 40 JHAB COC(=O)C1=C(C(=O)OC)[C@](C(=O)OC)(C(=O)c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1 8782828 MBESEODQSDQAFR-FUFSCUOVSA-N 499.519 3.685 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1 8790474 WZMWIUOCMVJSTF-UHFFFAOYSA-N 479.580 3.605 0 40 JHAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8826301 DBKIVNALPGWXPC-SFHVURJKSA-N 451.470 3.984 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 8936258 GQOCXSOQWMSKTK-UHFFFAOYSA-N 499.662 3.584 0 40 JHAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1 8995168 DSUJUFKJOMIJQH-UHFFFAOYSA-N 481.599 3.913 0 40 JHAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 9096370 NRJHRYCTMRCMKO-UHFFFAOYSA-N 494.082 3.811 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1 9206811 OHIVNBAMRYJSDM-OAHLLOKOSA-N 468.579 3.819 0 40 JHAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1S[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 9217694 URHMPJGJHFUQTP-HJPURHCSSA-N 480.615 3.990 0 40 JHAB Cn1ccnc1SCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1 9367101 DJANRMQZBOLABF-UHFFFAOYSA-N 480.615 3.574 0 40 JHAB Cc1ccnc(SCc2nc3cc(NC(=O)CCS(=O)(=O)c4ccccc4)ccc3n2C)n1 9420873 QXTFSNDHCFZCQG-UHFFFAOYSA-N 481.603 3.767 0 40 JHAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)Cn1cnc2ccccc2c1=O 9464927 NJZQLCSSTDZBGR-UHFFFAOYSA-N 485.290 3.825 0 40 JHAB Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2=O)cc1 9518133 SENFHKJIPLLOQS-UHFFFAOYSA-N 477.468 3.662 0 40 JHAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 9665654 ICFHLLKRMQAKMP-UHFFFAOYSA-N 457.596 3.579 0 40 JHAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1Cl 9674708 TXKVGILEUXTYKI-HZPDHXFCSA-N 497.136 3.688 0 40 JHAB CCOc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 10448595 MFTDIETYGLUZCQ-UHFFFAOYSA-N 454.548 3.606 0 40 JHAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1 12605371 NPGGTNZXDDXNJN-UHFFFAOYSA-N 460.455 3.578 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2csc(NCc3ccccc3)n2)NC(=O)N[C@H]1c1ccc(C)o1 12728384 RRKNHEOXSZBGAB-FQEVSTJZSA-N 496.545 3.685 0 40 JHAB COC(=O)[C@@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)cc1)C(C)C 12891234 RFHRSVZIKIESPZ-GOTSBHOMSA-N 456.539 3.567 0 40 JHAB biogenic Cc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc(S(=O)(=O)N(C)C)c1C 12972291 NVOWESDRRVTSQJ-UHFFFAOYSA-N 457.577 3.864 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 12980776 VYTBBZFTOUDMOE-OAQYLSRUSA-N 458.580 3.856 0 40 JHAB Cc1cc(=O)c(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)nn1-c1ccccc1C(F)(F)F 13015348 PVCZZUZLMQGGSQ-IBGZPJMESA-N 462.447 3.732 0 40 JHAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1CCc1cccs1 13128573 VXGJVVLECMXOOS-AREMUKBSSA-N 493.585 3.830 0 40 JHAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495745 FWXNCRBYEUMIIU-HXUWFJFHSA-N 480.594 3.601 0 40 JHAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498675 YTINDBNUGWFLAK-RUZDIDTESA-N 499.575 3.959 0 40 JHAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507975 DWMBEEPHEBFVDJ-ZEQKJWHPSA-N 495.620 3.770 0 40 JHAB CN(C)[C@@H](CNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 14242420 WPDRWMBHPITDSJ-FQEVSTJZSA-N 478.574 3.574 0 40 JHAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)ccc1C 14246695 ZLOKHIDZNMDUDZ-QFIPXVFZSA-N 455.580 3.928 0 40 JHAB COC[C@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C(F)(F)F)cc1 15672690 IPNBGXCOQAYEAR-ZCLUNYJNSA-N 470.605 3.813 0 40 JHAB biogenic,in-vitro C[C@H](Oc1ccccc1)C(=O)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047844 RGKHNBQIHROWQD-LBPRGKRZSA-N 473.532 3.505 0 40 JHAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4ccco4)n3Cc3ccccc3)nc2c1 16050843 APRABHBJVHBAJJ-UHFFFAOYSA-N 473.514 3.902 0 40 JHAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2Cl)CC1 16574932 CTMNEDFDMDFVBB-SOFGYWHQSA-N 460.987 3.764 0 40 JHAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CCC[C@H]1c1cccs1 16681149 KGZKNRHOPLXBQS-IBGZPJMESA-N 470.572 3.933 0 40 JHAB COc1ccc(CN2CCN(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)CC2)cc1F 16684887 FVGJBAWQGCYTAP-UHFFFAOYSA-N 481.597 3.729 0 40 JHAB CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 16700480 VZTVDZJZDOJXBD-GOOXQAOHSA-N 492.597 3.596 0 40 JHAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 17297289 TYTBXFHUZZUEDW-IYBDPMFKSA-N 486.546 3.660 0 40 JHAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)c(OC)c1 20008919 OUCAWARFBFBOTQ-JOCHJYFZSA-N 484.574 3.549 0 40 JHAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N[C@H]1CCCc2ccccc21 20019385 SUSZUSAFNIFLSH-DEOSSOPVSA-N 450.560 3.738 0 40 JHAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC 20121227 VSXWMIVGZGWKES-QFIPXVFZSA-N 493.637 3.967 0 40 JHAB Cc1ccc(C)c(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)N(C)C)c1 20244675 NPNFYCIUKIIRNH-UHFFFAOYSA-N 470.060 3.619 0 40 JHAB COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20393389 WTLYMMBBAQTHNZ-UHFFFAOYSA-N 484.647 3.548 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)N3CCOCC3)cc2c1 20448330 HYKYGGUQGSHSNG-UHFFFAOYSA-N 460.577 3.516 0 40 JHAB C[C@H](Sc1nnc(NCc2ccccc2)s1)C(=O)N1CCN(Cc2ccccc2)CC1 21238653 MHOFQJOSMHUKOK-SFHVURJKSA-N 453.637 3.975 0 40 JHAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCCCC4)c4ccccc4n3)CC2)cc1 22053289 NQXPOYILKHVDSW-OAQYLSRUSA-N 479.650 3.996 0 40 JHAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(C)cc2)cc1 22529831 LCNMCNXQIMLTFN-UHFFFAOYSA-N 490.585 3.701 0 40 JHAB O=C(c1ccccc1)N1CCN(Cn2nc(-c3cccs3)n(C[C@@H]3CCCO3)c2=S)CC1 23408834 WJHVJDZHFBBMER-IBGZPJMESA-N 469.636 3.737 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CC2)c1 23641940 VFKMKFCFKQOPLK-UHFFFAOYSA-N 478.998 3.892 0 40 JHAB COc1ccc(-c2nnc(CN3C(=O)N[C@@](C)(c4ccc5cc(OC)ccc5c4)C3=O)o2)cc1 23995006 PAKUYKNWICQXKN-VWLOTQADSA-N 458.474 3.874 0 40 JHAB CCOc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)cc1S(=O)(=O)N1CCCC1 25029603 HXFMRKOMXDHIHV-UHFFFAOYSA-N 483.594 3.590 0 40 JHAB Cc1ccn2cc(C(=O)O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)nc2c1 26173966 VWVJPIORHPNYHL-HNNXBMFYSA-N 476.455 3.682 0 40 JHAB C[C@H]1CCCCN1C(=O)c1ccc(CNC(=O)C[C@@H](NC(N)=O)c2ccccc2Cl)cc1 27477995 YBPOQFMBTUJKBD-HRAATJIYSA-N 456.974 3.771 0 40 JHAB COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)sc(C)c1C 27992639 PJMDELGKWLVUJJ-CQSZACIVSA-N 456.611 3.561 0 40 JHAB COc1ccc(C2=NN(C(=O)CN(C)CC(=O)Nc3cccc(F)c3)[C@@H](c3ccco3)C2)cc1 31202321 OFMIGJIZOMSHDH-JOCHJYFZSA-N 464.497 3.676 0 40 JHAB CC[C@]1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccc(OC)cc5OC)cnc4c3cc2CO1 32105017 OWKZDCNIDKNDGY-RUZDIDTESA-N 494.573 3.904 0 40 JHAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 32555059 SIVNFDNMQQWXFB-IBVKSMDESA-N 481.524 3.508 0 40 JHAB Cc1cc(=O)c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nn1-c1ccccc1 32777943 JMUSPYVKEOIWCG-UHFFFAOYSA-N 458.440 3.649 0 40 JHAB C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 32832321 MZUTWHRKCGHWBV-LVYXFOGZSA-N 457.958 3.633 0 40 JHAB COc1ccc(OC)c(NC(=O)[C@@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@@H]3SC2(C)C)c1 36569361 UFBYFKSSLTUIIV-UGKGYDQZSA-N 458.536 3.708 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)cc1 38653463 MXHXCTIEQBALBF-UHFFFAOYSA-N 490.541 3.913 0 40 JHAB O=C(OCc1ccc(F)cc1Br)[C@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 40033941 QWEUMKZDTXZEEO-ZPQLNULQSA-N 480.374 3.810 0 40 JHAB NS(=O)(=O)CCNc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3 40119614 NOCFHPBQIBECLU-UHFFFAOYSA-N 455.030 3.826 0 40 JHAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1ccccc1Cl 41089555 YOQSJLYAEZDXCJ-UHFFFAOYSA-N 497.891 3.632 0 40 JHAB COc1ccc(OC)c(NC(=O)c2nc(-c3ccco3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)c1 41104883 QASDROXAYJFLPE-OAHLLOKOSA-N 496.545 3.629 0 40 JHAB COC(=O)CNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1 45530300 XANKPKRBYGVCBW-UHFFFAOYSA-N 460.515 3.756 0 40 JHAB CCc1cc(=O)n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(-c2cccc(Cl)c2)n1 57527772 YTSGNUYMCMUMCD-UHFFFAOYSA-N 457.914 3.791 0 40 JHAB O=C(c1sccc1S(=O)(=O)Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 58232108 DVXGKFJGPGBKKW-UHFFFAOYSA-N 463.531 3.790 0 40 JHAB CCN(CC)CCOc1ccccc1NC(=O)NC[C@@H](O)COc1cccc(C(F)(F)F)c1 58293205 FIEJEXLNXHYFCH-GOSISDBHSA-N 469.504 3.987 0 40 JHAB CCOC(=O)c1sc(NC(=O)N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)c(C(=O)OCC)c1C 62613785 XBFZVKAPOKCLJP-HZPDHXFCSA-N 495.642 3.763 0 40 JHAB Cc1ccccc1Cn1nc2n(CCC(C)C)c(=O)c3ccc(C(=O)NCC(C)C)cc3n2c1=O 64587960 GPXLDNHEJBGJDO-UHFFFAOYSA-N 475.593 3.600 0 40 JHAB COC(=O)c1ccc(Cn2c(-c3ccc(C(=O)OC)o3)nc3cc4c(cc32)OCCCO4)o1 65475851 FCIHYLONVSNSCN-UHFFFAOYSA-N 452.419 3.672 0 40 JHAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccc5C)CC4)ccn3n2)cc1 67262534 BJWHIZWZPBTJBL-UHFFFAOYSA-N 485.588 3.609 0 40 JHAB CCc1cc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc(=O)oc2cc1O 89282998 BWPGNAFFFVJTOS-UHFFFAOYSA-N 497.400 3.874 0 40 JHAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)C1 96305230 DRFPZFIXKHTSKP-ZRBLBEILSA-N 462.638 3.803 0 40 JHAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(Cl)c1Cl 139105960 UKYXJSOGYRRRFT-GHMZBOCLSA-N 450.326 3.520 0 40 JHAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222642098 WQLIKAPGCBZHOR-SFHVURJKSA-N 494.057 3.746 0 40 JHAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222798402 UUDWIIRYIBXACI-MRXNPFEDSA-N 498.020 3.577 0 40 JHAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1 224670140 XXBHWYUAQVOHEO-HNNXBMFYSA-N 498.336 3.751 0 40 JHAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccc(C)c(C)c1)S(C)(=O)=O 224760919 NHJJZKBFBYMGKA-UHFFFAOYSA-N 469.003 3.707 0 40 JHAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccccc3)s2)CC1 225634729 LIZHYNVHQWJBLZ-UHFFFAOYSA-N 456.593 3.694 0 40 JHAB CC(=O)Nc1cccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)c1 225840266 RBBATBTXTVPKMM-UHFFFAOYSA-N 476.274 3.871 0 40 JHAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3cc(C)ccc3C)cc2)CC1 225931975 LCRAOHWKSQAHMO-UHFFFAOYSA-N 458.580 3.547 0 40 JHAB COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccccc2Cl)n1 225936415 SYIHGDOZIULGHV-UHFFFAOYSA-N 469.014 3.952 0 40 JHAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCc3cc(Br)ccc32)CC1 226081110 ZBEOTXGSUNBOFU-UHFFFAOYSA-N 493.423 3.756 0 40 JHAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)C[C@H]3C[C@H]21 257231107 GFGKFXRFOJEHCH-SMXKYELJSA-N 464.562 3.744 0 40 JHAB COc1cccc(C(=O)N2CCC([C@H]3CCCCN3C(=O)c3cccc(-n4cnnc4)c3)CC2)c1 257294970 QWMDUUMRRTVNRU-RUZDIDTESA-N 473.577 3.823 0 40 JHAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1Cl 408595414 RSSMCFWXQYGKNJ-UHFFFAOYSA-N 462.999 3.724 0 40 JHAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)CCC1=O)c1ccc(OC(=O)c2ccco2)cc1 408643873 GOSMFOFLJQDBER-UHFFFAOYSA-N 480.860 3.541 0 40 JHAB Cc1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408668131 UVOWAYLXVMDEEW-GBXBVYQWSA-N 494.547 3.757 0 40 JHAB CCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 408701438 XYMKUVNQKXAXCV-UHFFFAOYSA-N 473.595 3.652 0 40 JHAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(Cl)cc2)c1 409062130 OEVWNXDRBUSJIG-ZEQRLZLVSA-O 461.973 3.731 0 40 JHAB CC(=O)N1CCCCCCCCN(C(=O)c2cnc(N3CCOCC3)nc2)Cc2ccccc21 643553322 LNVKRAFOZKKORM-UHFFFAOYSA-N 465.598 3.663 0 40 JHAB COc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)c(=O)[nH]c2c1 917970 CBTMHYLWHYLXFX-SFHVURJKSA-N 496.507 3.925 0 40 JHAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 918241 PBHWCFPOQWKJDW-UHFFFAOYSA-N 498.582 3.776 0 40 JHAB O=C(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1 3123138 FQQOHTKXWWKMPA-UHFFFAOYSA-N 450.355 3.503 0 40 JHAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 3228650 WCSCNCYGSRXDBY-INIZCTEOSA-N 476.982 3.649 0 40 JHAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 6144684 BUBYGSYQNAOIMV-AWEZNQCLSA-N 487.559 3.691 0 40 JHAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCC[C@H](C)C3)cc2c1 6197040 JGWYDEYGIZZFEH-MHECFPHRSA-N 458.566 3.783 0 40 JHAB CCOC(=O)CCCC[C@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1 6546087 HFZSWRHQZIOJPL-MQSCRBSSSA-N 454.592 3.823 0 40 JHAB CC1(C)[C@]2(C(=O)NCCCCCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CC[C@@]1(C)C(=O)C2 8440138 DJVURJSKRPFLKP-KNJLRNSFSA-N 458.643 3.960 0 40 JHAB biogenic O=C(COc1ccc(F)cc1)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1 8607435 VTWJELRUYHYAEN-UHFFFAOYSA-N 494.504 3.542 0 40 JHAB Cc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8690181 WXBORFSVKCGRBL-QGZVFWFLSA-N 459.951 3.893 0 40 JHAB CC(C)(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1 8774413 HMKBAAOJDHGSEM-UHFFFAOYSA-N 463.328 3.538 0 40 JHAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc(OC)cc1 8791822 BZALKFHVDLNGIP-YLANWXBJSA-N 495.645 3.891 0 40 JHAB biogenic COc1cc(/C=C/C(=O)NCC(=O)Nc2ccccc2Br)ccc1OC(F)F 9128460 FXSWEFJHARVHBJ-VQHVLOKHSA-N 455.255 3.827 0 40 JHAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1 9160774 OPAQUACSDZLLSP-UHFFFAOYSA-N 451.530 3.948 0 40 JHAB CC(=O)c1ccc(S(=O)(=O)N(C)Cc2nnc(-c3ccc(Br)cc3)o2)cc1 9172987 PZTAFOQMTMYTLI-UHFFFAOYSA-N 450.314 3.522 0 40 JHAB Cc1ccc(-n2c(SCC(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9255141 SWFIZFCOOAACMA-RTWAWAEBSA-N 499.658 3.621 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(F)cc2Br)c1 9283394 QVORGLVIRJBJIK-UHFFFAOYSA-N 489.363 3.645 0 40 JHAB CSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCc1ccc(Cl)c(Cl)c1 9305581 CIUASMLDJHHYFK-KRWDZBQOSA-N 481.405 3.900 0 40 JHAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cnc2ccccc2n1 9378602 UGUWJDGGDVQIKX-UHFFFAOYSA-N 476.514 3.844 0 40 JHAB COc1ccc(OC)c(Nc2cnn(C34C[C@@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)c1 9446275 LKICVQOKNMYJIT-LRTNBIGJSA-N 459.930 3.894 0 40 JHAB CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(C3CC3)nc21 9467799 OSCGKTVUBOYKEV-UHFFFAOYSA-N 477.550 3.733 0 40 JHAB COc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3cncc3C)nn12 9472215 JCRFNSCEOXFIQH-UHFFFAOYSA-N 473.562 3.765 0 40 JHAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9617151 QRPOATGUYBYWTA-UHFFFAOYSA-N 495.992 3.671 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9729160 HQRPZWXMIZRUHV-UHFFFAOYSA-N 497.539 3.969 0 40 JHAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3c(Cl)cccc3C(F)(F)F)cc2C1=O 9986004 DAWCTWVWJCVFPK-UHFFFAOYSA-N 498.841 3.787 0 40 JHAB COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128715 CLKJKHJJPUWXGI-OAQYLSRUSA-N 472.950 3.655 0 40 JHAB CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c(C(F)(F)F)c1 10641139 IUSOFZNDWJCJSJ-ZIAGYGMSSA-N 499.511 3.714 0 40 JHAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)sc(C)c1C 10753951 MFFOMJFSCZSWLT-AWEZNQCLSA-N 456.611 3.643 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1 11915083 HFTHGXXLAIGQNI-IBGZPJMESA-N 484.553 3.577 0 40 JHAB COc1ccc(N(C(=O)[C@H]2CCC(=O)N2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12490641 KIGZHGCZELFPSX-ISKFKSNPSA-N 467.541 3.636 0 40 JHAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1ccc(NC(C)=O)cc1 12521356 TXRIRCIAJCUOFH-UHFFFAOYSA-N 469.519 3.715 0 40 JHAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)N(C)C)c2)cc1 12535959 IONAHLJQDQAYFI-OAQYLSRUSA-N 457.552 3.512 0 40 JHAB CCCCCn1nc(C(=O)N[C@H](c2ccc(OC)cc2)c2nccn2C)c2ccccc2c1=O 12582175 UOVSLIUKGJSOKV-JOCHJYFZSA-N 459.550 3.848 0 40 JHAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CCOc3ccccc3C(C)=O)C2=O)cc1 12592509 APYJVIOLUDUCGL-UHFFFAOYSA-N 474.513 3.781 0 40 JHAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)c2)C1 12731760 CJLBLXBSUKYUOF-PNCHPQGNSA-N 484.597 3.745 0 40 JHAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3noc(-c4ccsc4)n3)c2)C1 12795452 KKDUMBAAVWMBKO-GJZGRUSLSA-N 461.565 3.822 0 40 JHAB COc1ccc2c(C)c(CCC(=O)O[C@@H](C)C(=O)c3ccc4c(c3)CCN4C(C)=O)c(=O)oc2c1 12836269 FOYZNPCZADIJBI-INIZCTEOSA-N 477.513 3.766 0 40 JHAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)CC(=O)Nc1c(Cl)cccc1Cl 12867236 FFVPVONJTKXMER-KRWDZBQOSA-N 463.409 3.597 0 40 JHAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(C)c1 12984949 PHZGMQXYZLGDKC-UHFFFAOYSA-N 478.014 3.760 0 40 JHAB O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)COc2ccccc21)NCc1ccc(F)cc1 13086384 ACGJJAVVMNDVTA-UHFFFAOYSA-N 495.938 3.550 0 40 JHAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1sccc1C(N)=O 13164206 NHRYIUJGCRFDHZ-CYBMUJFWSA-N 453.549 3.866 0 40 JHAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 13506275 BDCKHXVSCVABCH-HSZRJFAPSA-N 471.623 3.915 0 40 JHAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 13507265 WPGMSEALBCRLIJ-VWLOTQADSA-N 474.561 3.855 0 40 JHAB O=C(Cc1csc(-c2cccnc2)n1)NCc1nnc2c(C(F)(F)F)cc(Cl)cn12 13593235 DQGHCYZMCKOITR-UHFFFAOYSA-N 452.849 3.779 0 40 JHAB COc1ccc(S(=O)(=O)NCc2cccc(OC(C)C)c2)cc1I 13670865 VHJUZPJKVKTXFD-UHFFFAOYSA-N 461.321 3.566 0 40 JHAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1 13671174 GMDIXOCWGVVORF-UHFFFAOYSA-N 498.557 3.715 0 40 JHAB CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)n(C)c3ccccc23)CC1 13943824 CFKBXOUBJIOLBU-SANMLTNESA-N 473.573 3.834 0 40 JHAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)s3)CC2=O)cc1 13944334 BGYXBCAFYZFDLP-INIZCTEOSA-N 482.562 3.899 0 40 JHAB O=C(C[C@@H]1C=CCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 14633547 ITUOBTLRZLLCPL-QGZVFWFLSA-N 460.527 3.934 0 40 JHAB CCCNS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20024216 LQNOBTJWDYFJBH-HNNXBMFYSA-N 453.402 3.947 0 40 JHAB CCOC(=O)C1=C(CSc2nnc(COc3ccccc3)n2CCC(C)C)NC(=O)N[C@@H]1CC 21367350 JWFVHBUGXOHWBH-GOSISDBHSA-N 487.626 3.904 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)OCc2cc(=O)n3ccsc3n2)[C@@H]1c1ccc(OC)cc1 21431139 QMZGLHOMKDUXGX-KNQAVFIVSA-N 469.563 3.588 0 40 JHAB CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)cc1 21580024 CYLCIFICQKGIOE-UHFFFAOYSA-N 475.014 3.924 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1 22271184 VBUIAFOLLIUQNW-DEOSSOPVSA-N 456.608 3.982 0 40 JHAB CCCCN1C(=O)CC[C@@H](C(=O)NC2CCN(C(=O)OCC)CC2)[C@H]1c1ccccc1OC 22698713 IVGZQCMDJRJBTH-NFBKMPQASA-N 459.587 3.512 0 40 JHAB COC(=O)c1nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2ccccc12 22789132 LDXSAYFNCNPXOU-UHFFFAOYSA-N 468.557 3.548 0 40 JHAB Cc1ccc(CNC(=O)c2nnc(COC(=O)c3cccc(Nc4ncccn4)c3)s2)cc1 30836434 FDIJHNGZNLHIHQ-UHFFFAOYSA-N 460.519 3.667 0 40 JHAB COC(=O)c1cc(-c2csc(NC(=O)[C@H](NC(=O)c3c(F)cccc3F)C(C)C)n2)c[nH]1 30985828 LIIYYWRNMOSKMF-QGZVFWFLSA-N 462.478 3.596 0 40 JHAB COc1ccc([C@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)cc1 32624541 SCKQBTFABFCVQZ-INIZCTEOSA-N 456.593 3.738 0 40 JHAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C 32640043 HEUZTROERBFVEF-TZIWHRDSSA-N 457.621 3.579 0 40 JHAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 33411746 OUFBKYMFLAASMS-HAHDFKILSA-N 492.578 3.932 0 40 JHAB COC(=O)c1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1 38486865 YMSISQJDWFYMTO-UHFFFAOYSA-N 476.493 3.701 0 40 JHAB O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3ccc(Cl)cc3)[nH]c2=O)N1 40399218 CEIVZRQVYPIWGV-CQSZACIVSA-N 488.729 3.994 0 40 JHAB COc1cc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3C)=C(C)Nc3ncnn32)cc1OC 40484464 RXRVCNJFJFRUNQ-NRFANRHFSA-N 453.474 3.679 0 40 JHAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)[C@@H]1c1ccc(OC)cc1 49590334 OTPLFNAVNUNNNI-ZCYQVOJMSA-N 478.593 3.761 0 40 JHAB CSc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c1 57473277 OOVZMIWTNADSMG-UHFFFAOYSA-N 451.573 3.828 0 40 JHAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3CC)c2=O)c1 57486433 QEWCYRWDIUJSHL-UHFFFAOYSA-N 463.559 3.873 0 40 JHAB COCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ccc(O)cc3)CC2)c1=S 57733762 KZRGNRWOAVOGKT-UHFFFAOYSA-N 460.003 3.866 0 40 JHAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@]21O 59410361 ZIXDIMQUKHSJHV-WLQIYCTRSA-N 477.045 3.740 0 40 JHAB biogenic O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 60365721 KNNDXZMBPDKQFW-UHFFFAOYSA-N 455.493 3.957 0 40 JHAB COc1ccccc1-n1c(SCC(=O)NCc2cccc(OC)c2OC)nc2ccsc2c1=O 67216338 BHLXUGYAWJEWHU-UHFFFAOYSA-N 497.598 3.882 0 40 JHAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc31)CCO2 67218453 SYDMSRVJSMFEJY-UHFFFAOYSA-N 461.543 3.565 0 40 JHAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)c1 71327331 YKUFILLMAANWQX-UHFFFAOYSA-N 476.320 3.961 0 40 JHAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCN(CCc2ccccc2)CC1 71901093 FYRCBURZYZVMME-UHFFFAOYSA-N 462.516 3.934 0 40 JHAB COC(=O)c1sccc1S(=O)(=O)N1CC(Oc2nc3c(C(F)(F)F)cccc3s2)C1 90594392 HWAHGXLTAKDQSE-UHFFFAOYSA-N 478.495 3.615 0 40 JHAB Cc1ccc(S(=O)(=O)NCc2cccc3c2CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1 95471433 JLLCHPXVYCUTJJ-UHFFFAOYSA-N 470.616 3.529 0 40 JHAB CO[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccsc1 96097484 SXEFYLTZECDLQD-LJQANCHMSA-N 469.588 3.845 0 40 JHAB O=C1/C(=C\N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 102599213 OKMGBHOGLSELNQ-ATTDUZETSA-N 484.883 3.663 0 40 JHAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccc(Cl)cc1 107545341 GTPKMSHVUIOTDW-UHFFFAOYSA-N 450.988 3.955 0 40 JHAB Cc1cc(N(CC(=O)NCc2ccc3ccccc3c2)S(C)(=O)=O)ccc1Br 222768073 ZFUYBYQCHOYHHS-UHFFFAOYSA-N 461.381 3.993 0 40 JHAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 223730796 PJISMKLQMXGWGQ-UONOGXRCSA-N 474.501 3.755 0 40 JHAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(C)c1 224364965 YNIKHCMFSRBZTD-UHFFFAOYSA-N 465.015 3.694 0 40 JHAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1OC 225293197 ACFISLUPVDJLLJ-BJKOFHAPSA-N 479.606 3.808 0 40 JHAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 225491171 NGLYAQTVERGMEX-CQSZACIVSA-N 453.377 3.985 0 40 JHAB CCN(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccc(Br)cc1 226054246 GXMDPNMKOGRABP-UHFFFAOYSA-N 461.381 3.929 0 40 JHAB COc1cccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 226083418 ORPBAWGUNDRRGW-OAHLLOKOSA-N 467.385 3.521 0 40 JHAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260866073 ALHBTUHDBUGKBU-URXFXBBRSA-N 487.666 3.792 0 40 JHAB Cc1ccc(N2CCN(C(=O)c3nc(-c4ccnn4-c4ccc(F)cc4)n4ccncc34)CC2)cc1 306142527 XCDLMWYFPDYMIZ-UHFFFAOYSA-N 481.535 3.992 0 40 JHAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408642450 DWHVWRXIIZBOCW-WTPJZNEYSA-N 450.922 4.000 0 40 JHAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)c1 408663154 YFFSRZTUZAJAFI-NHCUHLMSSA-N 466.921 3.930 0 40 JHAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4)CC3)c2)CC1 408701864 HKYWEWWNJOGASU-UHFFFAOYSA-N 462.015 3.723 0 40 JHAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 409344524 HCRKWQXPRRJTKM-FRKPEAEDSA-N 482.436 3.805 0 40 JHAB C[C@]1(c2ccc(CNC(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)cc2)NC(=O)NC1=O 522456982 UXNCSGVLMAJQKC-YIXXDRMTSA-N 454.530 3.599 0 40 JHAB NC(=O)COc1cccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)c1 524729588 ZRBGJZLVVSVIIO-SFHVURJKSA-N 451.862 3.582 0 40 JHAB biogenic O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)N1[C@H]2CC[C@H]1CC(O)C2 643575580 MFPWSDDRHJGIMW-SFTDATJTSA-N 451.567 3.753 0 40 JHAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 906002 CDKGVKZNCHVDEW-ATIYNZHBSA-N 493.583 3.768 0 40 JHAB COc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC 918926 YVJPMMPGYAEOSW-UHFFFAOYSA-N 460.527 3.818 0 40 JHAB COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(OCc5ccccc5)cc4)cnc32)cc1 1330836 RPLZYRUJGPGRLT-UHFFFAOYSA-N 481.512 3.809 0 40 JHAB Cc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 1371474 ZQAYMVCJCZZCBR-UHFFFAOYSA-N 471.583 3.679 0 40 JHAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C[C@H](O)c3ccccc3)CC(=O)N21 2160442 UQOQJTHQERXYQB-IBGGVINMSA-N 481.552 3.595 0 40 JHAB biogenic COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1COC(C)=O 2227554 VHGPCRYZGLUHQX-UHFFFAOYSA-N 470.562 3.991 0 40 JHAB COc1ccccc1-c1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1CCc1ccccc1 3292105 UDKPAVBPJOQBFI-UHFFFAOYSA-N 467.595 3.913 0 40 JHAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O 3355582 PAXVEGFNFJBQAY-GOSISDBHSA-N 454.683 3.647 0 40 JHAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)NCc1ccc2c(c1)OCO2 3449428 UCKCWGYDFMYADP-OAHLLOKOSA-N 463.515 3.564 0 40 JHAB CCCNC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 3449451 QNEBQCNTFIWEBI-UHFFFAOYSA-N 456.926 3.912 0 40 JHAB COc1ccc(CC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4ccccc4)c(=O)n2C3)cc1 4236441 PJDPWIRLQLPENL-VQTJNVASSA-N 472.545 3.689 0 40 JHAB biogenic,in-vitro COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3OC)cc2)cc1 5941050 UIRUSJMTYCAKKL-UHFFFAOYSA-N 471.560 3.631 0 40 JHAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(c1ccccn1)C1CCCCC1 6132159 KINYDZHXGXCQRE-UHFFFAOYSA-N 463.987 3.735 0 40 JHAB CCCCn1c(SCC(=O)N(CC)C2CCCCC2)nc2cc(S(N)(=O)=O)ccc21 6134486 RUUJBYUPZJBKEO-UHFFFAOYSA-N 452.646 3.757 0 40 JHAB CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 8636199 UFZOXQZLOJBNIC-SXWKCWPCSA-N 460.544 3.715 0 40 JHAB biogenic,in-vitro COc1ccc(-c2nnn(C3CCN(CC(=O)Nc4ccc(Cl)cc4Cl)CC3)n2)cc1OC 8694523 MGHVACYARKRWLC-UHFFFAOYSA-N 491.379 3.940 0 40 JHAB CCN1c2nc3c(C)cccn3c(=O)c2C[C@@]2(C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)[C@@H]1C 8739400 IETAMUPQLJNVTM-ODCWNRFASA-N 493.951 3.533 0 40 JHAB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OCC(=O)O 8811972 SDYRKCZULYTUSL-ZVBGSRNCSA-N 488.709 3.930 0 40 JHAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2C1=O 8825122 ATBGLQZTBZBDQG-UHFFFAOYSA-N 464.305 3.826 0 40 JHAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(O)c(I)c2)N3)C1 8927633 RESSDAKJRJIRIP-HNNXBMFYSA-N 455.321 3.865 0 40 JHAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 9090728 VMGFARMEBYKLLL-UHFFFAOYSA-N 493.626 3.841 0 40 JHAB CCCCN(C(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)[C@H]1CCS(=O)(=O)C1 9126807 KVTWLQCGRHCYIS-INIZCTEOSA-N 486.457 3.747 0 40 JHAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc2cccc(OC)c2oc1=O 9186049 SRFMVPCRWFTBSE-UHFFFAOYSA-N 468.506 3.688 0 40 JHAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 9257684 QPDJRHCEHUDJLI-QGZVFWFLSA-N 470.558 3.854 0 40 JHAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)c1 9261817 PWVPUHCMVORHTN-UHFFFAOYSA-N 488.411 3.855 0 40 JHAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9283433 BWPMVJCVVGZBEU-UHFFFAOYSA-N 469.902 3.821 0 40 JHAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CSc3ccccc3)C2=O)cc1OC 9284252 UJFWVNKNKQRYOM-UYRXBGFRSA-N 458.561 3.649 0 40 JHAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)NCc1ccccc1 9376681 ILDNOSAAUJLAFJ-UHFFFAOYSA-N 483.572 3.535 0 40 JHAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC(OC)CC3)ccc2C)cc1Cl 9376762 DDLYWDFQOQBWTC-UHFFFAOYSA-N 482.986 3.717 0 40 JHAB O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc2c(c1)OCO2 9391065 SWTMMFMAGUJPHN-UHFFFAOYSA-N 454.533 3.591 0 40 JHAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc1 9405212 KHIIACZRMHVKIH-UHFFFAOYSA-N 467.938 3.628 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9413753 OGHSKFYJAQESBY-UHFFFAOYSA-N 498.649 3.852 0 40 JHAB Nc1c(N(Cc2ccccc2)C(=O)c2cc3c(s2)CCCC3)c(=O)[nH]c(=O)n1Cc1ccccc1 9493240 LIVYLZBTNXEBDN-UHFFFAOYSA-N 486.597 3.954 0 40 JHAB Cc1c(Cl)cccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CCc2ccccc2)c(=O)n1C 9519278 RZDKIJIHOHTNRT-MRXNPFEDSA-N 463.969 3.889 0 40 JHAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)nnc12 9634602 ZWPCUKVEGPHOHI-UHFFFAOYSA-N 487.589 3.988 0 40 JHAB CCc1ccc(C2=Nn3c(nnc3-c3cccc(S(=O)(=O)N(CC)CC)c3)SC2)cc1 9662002 HBCGPYVWYWFFSW-UHFFFAOYSA-N 455.609 3.896 0 40 JHAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1 9883605 PBAOTMMUDJKMFB-RCZVLFRGSA-N 472.497 3.756 0 40 JHAB CCOc1cc(C(=O)Nc2ccc3c(c2)OCCCO3)ccc1OCC(=O)N1CCCCC1 9884726 QHNJLXPVMLGZMQ-UHFFFAOYSA-N 454.523 3.890 0 40 JHAB CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)nc21 10021680 NQEMPGVOSQOWHR-UHFFFAOYSA-N 475.983 3.787 0 40 JHAB CCCNC(=O)[C@@H]1CN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)c2ccccc2O1 10037204 GOSGAYVCACAYDK-BVAGGSTKSA-N 471.557 3.947 0 40 JHAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2)cc1C 10301638 CJTJQBRXJVHBLY-UHFFFAOYSA-N 482.558 3.952 0 40 JHAB Cc1cc2ccccc2n1CC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 10620659 HCYYXXKLNLYOKA-UHFFFAOYSA-N 475.467 3.987 0 40 JHAB Cc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1S(=O)(=O)N1CCCCC1 10656453 LHGJMYPUGFXGPK-QFIPXVFZSA-N 470.570 3.562 0 40 JHAB CNS(=O)(=O)c1ccc(C(=O)OCc2csc(-c3cccc(Br)c3)n2)cc1 11086112 PFCFWFOJDXOXPY-UHFFFAOYSA-N 467.366 3.838 0 40 JHAB O=C(CN1CCCCCC1=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 11385614 CQMXNCWJEDVSBD-LJQANCHMSA-N 457.914 3.557 0 40 JHAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1 12636687 YGFZUSSDMIHYAI-SFHVURJKSA-N 479.046 3.963 0 40 JHAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12806184 IMHGQXWFZYGEOG-CYBMUJFWSA-N 477.833 3.881 0 40 JHAB CCOc1ccc([C@H](CNC(=O)Cc2c(F)cccc2Cl)N2CCOCC2)cc1OC 12878214 ZYPSGMJLRVTVOQ-FQEVSTJZSA-N 450.938 3.619 0 40 JHAB COc1ccc(CCNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12879202 JMLWAZOEJXZZRV-FIPFOOKPSA-N 488.588 3.596 0 40 JHAB biogenic CC(C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)oc3=S)CC2)cc1 13071659 LJZGKMGISHWFOG-UHFFFAOYSA-N 458.609 3.960 0 40 JHAB CCOc1ccc(CN(C)Cn2nc([C@@H]3COc4ccccc4O3)n(C)c2=S)cc1OC 13072142 YZFZFPNONQNSBY-NRFANRHFSA-N 456.568 3.960 0 40 JHAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1 13501890 IXCOAFJBKBNZTR-HSZRJFAPSA-N 486.638 3.835 0 40 JHAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13670164 IAAWFBFURWOGKR-UHFFFAOYSA-N 482.602 3.957 0 40 JHAB COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccccc3Br)nn2c1=O 13748300 JKKGVHRDQKSNAN-DHDCSXOGSA-N 493.180 3.899 0 40 JHAB COC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCc4cc(F)cc(F)c4)CC3)C2=O)cc1 13838579 KLMJYEGMLWLSND-QFIPXVFZSA-N 456.489 3.728 0 40 JHAB CCN(CC)C(=O)c1cccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 14160332 GYLZIZPROURFHM-UHFFFAOYSA-N 484.556 3.603 0 40 JHAB CCOC(=O)C1=C(COC(=O)c2sccc2-n2cccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 14173257 PNWJVZUOVNPFPM-HXUWFJFHSA-N 481.530 3.576 0 40 JHAB Cc1c(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C 14249135 DSFQHSICXKFVJA-UHFFFAOYSA-N 452.942 3.629 0 40 JHAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(c3ccccc3O)CC2)cc1 16481087 UBKVLQVBZXGYDN-UHFFFAOYSA-N 474.561 3.804 0 40 JHAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)NC)cc1 16689828 HRBPRTLLJYNBPD-KRWDZBQOSA-N 463.625 3.930 0 40 JHAB COC(=O)c1c(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)sc2c1CCCC2 17305905 FDHCDYZZBZKUSV-OAHLLOKOSA-N 453.568 3.626 0 40 JHAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 19823547 PMRUTTBCCUSAQL-UHFFFAOYSA-N 454.571 3.507 0 40 JHAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 19823850 HDZQVRMUSXFSTD-NRFANRHFSA-N 478.662 3.915 0 40 JHAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c(OC)c1 19860161 GLOBEBVSQGOCTO-MRXNPFEDSA-N 452.960 3.538 0 40 JHAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 20023729 MUJQESHDQLCOEC-UHFFFAOYSA-N 460.596 3.564 0 40 JHAB COc1ccc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786540 BYFNPAJWCNQGTK-SFHVURJKSA-N 460.939 3.833 0 40 JHAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1 22271611 YYBAGOYNQVVIRF-HSZRJFAPSA-N 468.575 3.931 0 40 JHAB Cc1cc(C)n2ncc(C(=O)N3CCN(Cc4csc(-c5ccc(F)cc5)n4)CC3)c2n1 24921986 WVGDEIJMFPOYNA-UHFFFAOYSA-N 450.543 3.567 0 40 JHAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(-n5ccnc5)nc4)c23)C1 25062218 CKUVNVNRMABPKH-KRWDZBQOSA-N 475.622 3.841 0 40 JHAB COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1 25636071 MMIIYNVUYVIMMV-MHZLTWQESA-N 473.529 3.755 0 40 JHAB CCCNC(=O)CSc1nnc(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)s1 26219398 CEYGBNKNVVFXBG-SNVBAGLBSA-N 455.656 3.925 0 40 JHAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 27844477 HOIWSYNRSZRBJX-UHFFFAOYSA-N 456.424 3.510 0 40 JHAB CC(C)C(=O)Nc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1 32899066 KWMFMLHUSDMAEV-SFHVURJKSA-N 457.596 3.774 0 40 JHAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 32999531 DGWDMXVSZHGBBT-UHFFFAOYSA-N 484.512 3.546 0 40 JHAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 33731292 NZEJMNUSDWAXSR-UHFFFAOYSA-N 494.802 3.892 0 40 JHAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1 57493228 AMCMNKZWPWPNAA-UHFFFAOYSA-N 453.495 3.699 0 40 JHAB CN(C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)C1CCCCC1 57503357 RTTBPRXGNYGPAL-UHFFFAOYSA-N 466.929 3.658 0 40 JHAB C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 58173608 QSVSRLSIRTUJEA-KRWDZBQOSA-N 462.941 3.819 0 40 JHAB COc1cc(C)c(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Br)cc2)cc1OC 58315632 WKEACVDKVNPSHD-UHFFFAOYSA-N 456.358 3.966 0 40 JHAB CC(=O)N(C)c1nc2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 64987541 QZMQQRLUIVKLPM-UHFFFAOYSA-N 452.820 3.690 0 40 JHAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(Br)c2)c1=O 67217837 GHNOKWHYGFTQIX-UHFFFAOYSA-N 470.348 3.924 0 40 JHAB C[C@@H](NC(=O)CN1CCC(C(=O)NCCc2ccccc2F)CC1)c1ccc2c(c1)CCCC2 69950980 NRZGAQNKIUMNRK-HXUWFJFHSA-N 465.613 3.953 0 40 JHAB CCOc1ccccc1N1CCN(C(=O)c2cn(-c3ccc(-c4nc(C5CC5)no4)cn3)cn2)CC1 71768213 SFJPJWUEBKUQTH-UHFFFAOYSA-N 485.548 3.556 0 40 JHAB CO[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@@]2(CO2)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C 71789675 NGGMYCMLYOUNGM-ITPDMKFESA-N 458.551 3.915 0 40 JHAB in-vitro COc1ccc(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)cc1 95474277 JHAFBHBLAQWAPI-JWQCQUIFSA-N 458.514 3.613 0 40 JHAB O=C1C[C@@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 100191415 FUHGLBSDBLOMHH-HSZRJFAPSA-N 488.966 3.537 0 40 JHAB O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@]1(C(=O)Nc3ccc(F)cc31)N1CCC[C@H]21 101342877 MIZHYXVCKPFOEU-UVLLPENVSA-N 460.292 3.564 0 40 JHAB COc1ccc(C(=O)[C@@H]2C(c3ccc(OC)cc3OC)=NO[C@@]23C(=O)Nc2ccccc23)c(OC)c1 102899786 SMFFUWKQTPBCBL-WNCULLNHSA-N 488.496 3.802 0 40 JHAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513908 DESLUJLLHVJIQX-CJRSTVEYSA-N 469.472 3.596 0 40 JHAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 104712153 YSGNVABDDOTHBH-IBGZPJMESA-N 471.513 3.645 0 40 JHAB Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)c(Br)c1 106693851 ABIGBTGFRYJJCO-WQRHYEAKSA-N 491.363 3.913 0 40 JHAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 222693118 IHWMPKSLSOKDOE-UHFFFAOYSA-N 484.574 3.817 0 40 JHAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCSCc1cccc(Cl)c1 223090954 ZGHDYWQDGFUDTA-UHFFFAOYSA-N 471.044 3.581 0 40 JHAB CCc1ccc(CC)c(CNC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 223098440 VLQBDGUTADLGDQ-OAHLLOKOSA-N 453.004 3.944 0 40 JHAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c2ccccc2O1 223222071 QMLWIMZJBMRCHP-GOSISDBHSA-N 472.563 3.710 0 40 JHAB Cc1ccc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224355507 KUBGRUQNVLEIFS-UHFFFAOYSA-N 462.637 3.598 0 40 JHAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224370229 JROWZXGXMQPHTC-HSZRJFAPSA-N 499.608 3.688 0 40 JHAB Cc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224846546 VERCDVKUHRJVCF-UHFFFAOYSA-N 457.640 3.844 0 40 JHAB O=C1CCCN1c1cccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225750024 NTKVFSFYDQAPJX-UHFFFAOYSA-N 493.610 3.717 0 40 JHAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 226073798 QTAKOURPOAKSLW-CQSZACIVSA-N 481.387 3.967 0 40 JHAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)n1 257244286 IKRNMVBIVXIAOC-NRFANRHFSA-N 459.550 3.829 0 40 JHAB CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCCN3CCOCC3)cc2)n1 257276631 NUODKKWEWCMQSW-DEOSSOPVSA-N 475.593 3.518 0 40 JHAB CS(=O)(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@H](COc2ccccc2)C1 257301540 RYWZMUQNWPURQQ-NRFANRHFSA-N 464.587 3.766 0 40 JHAB Cc1cccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)n1 257342439 ZOPVJFKAXOSPBY-UHFFFAOYSA-N 485.028 3.509 0 40 JHAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 408619084 LVSADKIVVGJNOT-UHFFFAOYSA-N 484.530 3.852 0 40 JHAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408654860 GXZJXCMMSJXFHK-IAEISPRFSA-N 467.349 3.531 0 40 JHAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OCC 408738936 QFZWSBSIOQAYJQ-FVIVVMBBSA-N 492.597 3.596 0 40 JHAB COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)N1CCOCC1 409216313 GYCUUOGAPWSHNK-UDWIEESQSA-N 488.949 3.827 0 40 JHAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21 514289855 PJJLEDYKVSMFKS-GGAORHGYSA-N 470.497 3.538 0 40 JHAB biogenic,in-vitro CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643584301 ZFNZJWDEDHWZRH-RUZDIDTESA-N 477.653 3.996 0 40 JHAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2CC 2037940813 GHCUXPBJFJNHOB-RPWUZVMVSA-N 480.657 3.704 0 40 JHAB